a_Curating_dataset_noVPAS.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Initialisations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:58:27.170657Z",
     "start_time": "2020-01-07T12:58:14.038354Z"
    },
    "code_folding": []
   },
   "outputs": [],
   "source": [
    "import pandas as pd ; pd.set_option('display.max_columns', None, 'display.max_rows', None)\n",
    "pd.set_option('expand_frame_repr', True)\n",
    "import numpy as np\n",
    "import pubchempy as pcp\n",
    "from rdkit import Chem\n",
    "import cirpy #for changing between identifiers\n",
    "import matplotlib.pyplot as plt\n",
    "import seaborn as sns\n",
    "\n",
    "#for web integration\n",
    "from googlesearch import search\n",
    "import webbrowser\n",
    "\n",
    "#for molecular drawings and descriptor calculation\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import rdMolDescriptors as descriptor\n",
    "from rdkit.Chem import Crippen\n",
    "from rdkit.Chem import AllChem\n",
    "#size = (120, 120)  # Smaller figures than the default.\n",
    "\n",
    "from sklearn import linear_model\n",
    "import statsmodels.api as sm\n",
    "\n",
    "#for progress bars\n",
    "from ipywidgets import widgets, Layout\n",
    "from IPython.display import display\n",
    "from ipywidgets import IntProgress \n",
    "#Run this part outside of the loop - create progress bar\n",
    "\n",
    "#max_count = len(cal_df.index.values)\n",
    "#f = IntProgress(min=0, max=max_count, description='CIDs') # instantiate the bar\n",
    "#display(f) # display the bar\n",
    "#count = 0\n",
    "    \n",
    "    \n",
    "#Place this part inside the loop\n",
    "\n",
    "    #f.value += 1 # signal to increment the progress bar\n",
    "    #count += 1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Each constant is marked with a symbol denoting how the HLC was obtained\n",
    "- Some values are calculated (T for thermo calc, Q for QSAR calc)\n",
    "- Some values are estimates (E)\n",
    "- Some values are probable incorrect (W)\n",
    "- As stated above, some data was extrapolated to a different temperature or concentration range (R)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here I will remove estimated/calculated values from the dataset"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Getting data from the supplement"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:58:34.881176Z",
     "start_time": "2020-01-07T12:58:34.655703Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "4632 4632 4632 \n",
      " <class 'list'> <class 'list'> <class 'list'> \n",
      " <class 'str'> <class 'str'> <class 'list'>\n"
     ]
    }
   ],
   "source": [
    "file = open(\"henry_law_dataset/output/HcpSI.f90\", \"r\")\n",
    "species_f90 = (file.read().split(sep=\"! species:\")) # create list where each element contains one species\n",
    "species_list = [] \n",
    "constant_list = []\n",
    "cas_list = []\n",
    "\n",
    "for i in species_f90[1:]: #first line is ! alpha, skip this line with [1:]\n",
    "    cas_line = i.split(sep='\\n')[3] # fourth line contains CAS number\n",
    "    cas_list.append(cas_line.split(sep='! casrn:   ')[1]) # isolate CAS number and place it in the list\n",
    "    \n",
    "    species = i.split(sep='\\n')[0] #first line contains species name\n",
    "    species_list.append(species[1:]) # isolate species name and place it in list\n",
    "    hcpsi_lines = (i.split(sep='\\n')[5:]) #lines past the 6th contain constants\n",
    "    # each species has a different number of constants\n",
    "    # loop through them and pull the constant from each line, place them into a list\n",
    "    const_per_line = [] #list for each species' constants\n",
    "    for j in range(0, len(hcpsi_lines)):\n",
    "        if 'HcpSI' in hcpsi_lines[j]: #check if line contains constant\n",
    "            const_type = hcpsi_lines[j].split(sep='type: ')[1].split(sep=',')[0] # isolate 'type' code\n",
    "            if (const_type != 'W') and (const_type != 'E') and (const_type != 'T') and (const_type != 'Q') and (const_type != 'V'):\n",
    "                # remove calculated / incorrect constants\n",
    "                const_per_line.append(hcpsi_lines[j].split(sep='=  ')[1][0:8]) # add remaining constants to list\n",
    "        else:\n",
    "            pass\n",
    "    \n",
    "    if 'HcpSI' in i:\n",
    "        new_value_list = []\n",
    "        for const in const_per_line:\n",
    "            # convert constants from strings to floats\n",
    "            if type(const) == str:\n",
    "                number = float(const.split(sep='E')[0])\n",
    "                power = float((const.split(sep='E')[1]))\n",
    "                new_value = (number*np.power(10, power)) # create float\n",
    "                log_value = np.log(1/new_value) # inverse of H gives Kh, then take log.\n",
    "            new_value_list.append(log_value) # put new value into list per species\n",
    "        constant_list.append(new_value_list) # put new lists into final list of constant lists\n",
    "    else:\n",
    "        constant_list.append(np.nan)\n",
    "print(len(cas_list), len(species_list), len(constant_list), '\\n',\n",
    "     type(cas_list), type(species_list), type(constant_list), '\\n',\n",
    "     type(cas_list[0]), type(species_list[0]), type(constant_list[0])) #checking lists are full and correct type"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Conversion of CAS numbers to SMILES strings"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-01T12:39:45.185927Z",
     "start_time": "2019-12-01T11:41:01.366601Z"
    }
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "2e9cdaae02324a2792a03078fed87e8c",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "IntProgress(value=0, description='CAS->SMILES', max=4632)"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "smiles_list = []\n",
    "\n",
    "max_count = len(cas_list)\n",
    "f = IntProgress(min=0, max=max_count, description='CAS->SMILES') # instantiate the bar\n",
    "display(f) # display the bar\n",
    "count = 0\n",
    "    \n",
    "for cas in cas_list:\n",
    "    smiles_list.append(cirpy.resolve(cas, 'smiles')) #convert CAS to SMILES\n",
    "    f.value += 1 # signal to increment the progress bar\n",
    "    count += 1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Construct table describing set of constants for each species"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:58:51.658661Z",
     "start_time": "2020-01-07T12:58:51.481659Z"
    }
   },
   "outputs": [],
   "source": [
    "min_list = []; max_list = []; mean_list = []; median_list = []; num_constants_list = []\n",
    "for clist in constant_list:\n",
    "    if (type(clist) == list):\n",
    "        if (len(clist) != 0):\n",
    "            #get various stats for each species' constants\n",
    "            min_list.append(np.min(clist))\n",
    "            max_list.append(np.max(clist))\n",
    "            mean_list.append(np.mean(clist))\n",
    "            median_list.append(np.median(clist))\n",
    "        else:\n",
    "            min_list.append(0)\n",
    "            max_list.append(0)\n",
    "            mean_list.append(0)\n",
    "            median_list.append(0)\n",
    "    else:\n",
    "        min_list.append(0)\n",
    "        max_list.append(0)\n",
    "        mean_list.append(0)\n",
    "        median_list.append(0)\n",
    "    if type(clist) == list:\n",
    "        num_constants_list.append(len(clist))\n",
    "    else:\n",
    "        num_constants_list.append(0)\n",
    "const_list_df = pd.DataFrame(species_list)\n",
    "const_list_df.rename({0:'Species'}, axis=1, inplace=True)\n",
    "const_list_df['Num'] = num_constants_list\n",
    "const_list_df['min'] = min_list    \n",
    "const_list_df['max'] = max_list    \n",
    "const_list_df['mean'] = mean_list    \n",
    "const_list_df['median'] = median_list\n",
    "const_list_df['max-min'] = np.array(max_list) - np.array(min_list)\n",
    "const_list_df.set_index('Species', inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:59:03.721186Z",
     "start_time": "2020-01-07T12:59:03.596044Z"
    }
   },
   "outputs": [],
   "source": [
    "const_list_df.to_csv('summary_stats_curated_no_vpas.csv') #export summary stats per species for later use"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-30T09:41:33.724446Z",
     "start_time": "2020-01-30T09:41:33.611578Z"
    }
   },
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'pd' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mNameError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32m<ipython-input-1-cde0c502c77f>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[0;32m      1\u001b[0m \u001b[1;32mif\u001b[0m \u001b[1;32mnot\u001b[0m \u001b[1;34m'const_list_df'\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mdir\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m----> 2\u001b[1;33m     \u001b[0mconst_list_df\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mpd\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mread_csv\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'summary_stats_curated_no_vpas.csv'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[1;31mNameError\u001b[0m: name 'pd' is not defined"
     ]
    }
   ],
   "source": [
    "if not 'const_list_df' in dir():\n",
    "    const_list_df = pd.read_csv('summary_stats_curated_no_vpas.csv')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Visualise data distribution, look at varying constants"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:59:26.546743Z",
     "start_time": "2020-01-07T12:59:25.779653Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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ZXLJv99PJntdsZmb9SKMD4lUuDF9bbjhmZtZKjY599AI1riFExG69HpGZmbVMd8Y+qhgEnAAM7v1wzMyslRr98dorhdfLEfEj4LCSYzMzsyZrtPtoVGF2I7Izh61KicjMzFqm0e6jywvTq8l+Y/CVXo+mTXVMvLuh9RZdckzJkZiZlavRu48+X3YgZmbWeo12H32ns+URcUXvhGNmZq3UnbuPDiQbowjgWOAhYHEZQZmZWWt05yE7oyLiTcgfq3lLRHytrMDMzKz5Gh3mYmfgg8L8B0BHr0djZmYt1eiZwg3AY5LuIPtl8/HAlNKiMjOzlmj07qOLJd0DfC4VnRYRvy0vLDMza4VGu48ANgdWRcSPgSXpYThmZtaPNPo4zh8A5wDnpqKNgf9XVlBmZtYajZ4pHA8cB7wNEBFL8TAXZmb9TqNJ4YOICNLw2ZK2KC8kMzNrlUaTwlRJPwW2kfR14H78wB0zs36n0buPLkvPZl4F7AlcEBEzSo3MzMyarsukIGkAcG9EHAE4EZiZ9WNddh9FxBrgHUlbNyEeMzNroUZ/0fweMFfSDNIdSAAR8a1SojIzs5ZoNCncnV5mZtaPdZoUJO0cES9FxORmBWRmZq3T1TWFOysTkm4rORYzM2uxrpKCCtO7lRmImZm1XldJIepMm5lZP9TVheYDJK0iO2PYLE2T5iMiPlJqdGZm1lSdJoWIGNCsQMzMrPW68zyFbpF0vaQVkuYVygZLmiHp2fR321QuSVdJWihpjqRRZcVlZmb1lZYUgJ8BR1WVTQQeiIg9gAfSPMDRwB7pNR64usS4zMysjtKSQkQ8BLxaVTwWqPzmYTLwpUL5lMg8QjYa67CyYjMzs9rKPFOoZfuIWAaQ/m6XyncEFhfWW5LK1iFpvKSZkmauXLmy1GDNzDY0zU4K9ahGWc1bYCNiUkSMjojRQ4cOLTksM7MNS7OTwvJKt1D6uyKVLwGGF9bbCVja5NjMzDZ4zU4K04BxaXoccFeh/NR0F9LBwBuVbiYzM2ueRkdJ7TZJPwcOBYZIWgL8ALiE7NGeZwAvASek1acDY4CFwDvAaWXFZWZm9ZWWFCLi5DqLDq+xbgATyorFzMwa0y4Xms3MrA04KZiZWc5JwczMck4KZmaWc1IwM7Ock4KZmeWcFMzMLOekYGZmOScFMzPLOSmYmVnOScHMzHJOCmZmlnNSMDOznJOCmZnlnBTMzCznpGBmZjknBTMzyzkpmJlZzknBzMxyTgpmZpZzUjAzs9zAVgfQn3RMvLuh9RZdckzJkZiZrR+fKZiZWc5JwczMck4KZmaWc1IwM7Ock4KZmeWcFMzMLOdbUlvAt66aWbtqSVKQtAh4E1gDrI6I0ZIGAzcDHcAi4CsR8Vor4jMz21C1svvo8xExIiJGp/mJwAMRsQfwQJo3M7MmaqdrCmOByWl6MvClFsZiZrZBalVSCOA+SU9IGp/Kto+IZQDp73a1NpQ0XtJMSTNXrlzZpHDNzDYMrbrQfEhELJW0HTBD0tONbhgRk4BJAKNHj46yAmwHviBtZs3WkjOFiFia/q4A7gAOApZLGgaQ/q5oRWxmZhuypicFSVtI2qoyDRwJzAOmAePSauOAu5odm5nZhq4V3UfbA3dIquz/poj4N0mPA1MlnQG8BJzQgtjMzDZoTU8KEfE8cECN8leAw5sdj5mZfaidbkk1M7MWc1IwM7Ock4KZmeWcFMzMLOekYGZmOScFMzPLOSmYmVnOScHMzHJOCmZmlvPjOPsBj6ZqZr3FZwpmZpZzUjAzs5y7jzYg7mYys674TMHMzHJOCmZmlnNSMDOznJOCmZnlnBTMzCznpGBmZjknBTMzyzkpmJlZzknBzMxyTgpmZpZzUjAzs5yTgpmZ5ZwUzMws56RgZmY5D51t62h0iG3o/WG2231471a2jVkzOClYj7T7QbxR3TnYm/VnTgrWr/lgb9Y9bZcUJB0F/BgYAPxzRFzS4pCsF/T2wdkHe7NytFVSkDQA+CfgC8AS4HFJ0yLiqdZGZlaeVnXB9ZeuP+tdbZUUgIOAhRHxPICkXwBjAScF63N8dtQ8/SnBtfq9tFtS2BFYXJhfAvxZcQVJ44HxafYtSc+s576GAH9Yz21boS/F25dihb4Vb9Nj1aU92ryt2raL99JWsXZFl/Yo3l3qLWi3pKAaZbHWTMQkYFKPdyTNjIjRPa2nWfpSvH0pVuhb8falWKFvxduXYoXy4m23H68tAYYX5ncClrYoFjOzDU67JYXHgT0k7SppE+AkYFqLYzIz22C0VfdRRKyWdBZwL9ktqddHxPySdtfjLqgm60vx9qVYoW/F25dihb4Vb1+KFUqKVxHR9VpmZrZBaLfuIzMzayEnBTMzy/X7pCDpKEnPSFooaWKN5ZtKujktf1RSR/OjzGMZLumXkhZImi/p2zXWOVTSG5Jmp9cFrYg1xbJI0twUx8wayyXpqtS2cySNakWcKZY9C202W9IqSWdXrdOytpV0vaQVkuYVygZLmiHp2fR32zrbjkvrPCtpXAvj/d+Snk7/1ndI2qbOtp1+bpoU64WSXi78W4+ps22nx48mxntzIdZFkmbX2bbnbRsR/fZFdrH6OWA3YBPgSWDvqnW+CVyTpk8Cbm5hvMOAUWl6K+B3NeI9FPjXVrdtimURMKST5WOAe8h+f3Iw8GirYy58Ln4P7NIubQv8OTAKmFco+1/AxDQ9Ebi0xnaDgefT323T9LYtivdIYGCavrRWvI18bpoU64XA3zXwOen0+NGseKuWXw5cUFbb9vczhXzYjIj4AKgMm1E0Fpicpm8FDpdU60d0pYuIZRExK02/CSwg+5V3XzUWmBKZR4BtJA1rdVDA4cBzEfFiqwOpiIiHgFerioufzcnAl2ps+kVgRkS8GhGvATOAo0oLNKkVb0TcFxGr0+wjZL8zark6bduIRo4fva6zeNOx6SvAz8vaf39PCrWGzag+yObrpA/0G8BHmxJdJ1I31kjg0RqLPy3pSUn3SNqnqYGtLYD7JD2Rhh+p1kj7t8JJ1P9P1S5tC7B9RCyD7AsDsF2Nddq1jU8nO0uspavPTbOclbq6rq/TNdeObfs5YHlEPFtneY/btr8nhS6HzWhwnaaStCVwG3B2RKyqWjyLrNvjAOAfgTubHV/BIRExCjgamCDpz6uWt2PbbgIcB9xSY3E7tW2j2rGNzwdWAzfWWaWrz00zXA3sDowAlpF1yVRru7YFTqbzs4Qet21/TwqNDJuRryNpILA163eq2SskbUyWEG6MiNurl0fEqoh4K01PBzaWNKTJYVZiWZr+rgDuIDvdLmrHYUuOBmZFxPLqBe3UtsnySndb+ruixjpt1cbpQvdfAqdE6uSu1sDnpnQRsTwi1kTEn4Br68TQbm07EPgycHO9dXqjbft7Umhk2IxpQOWOjf8C/Hu9D3PZUn/hdcCCiLiizjofq1zzkHQQ2b/hK82LMo9jC0lbVabJLjLOq1ptGnBqugvpYOCNSndIC9X9ptUubVtQ/GyOA+6qsc69wJGStk1dIEemsqZT9oCsc4DjIuKdOus08rkpXdW1rePrxNBuw+4cATwdEUtqLey1ti37SnqrX2R3wPyO7C6C81PZRWQfXIBBZF0JC4HHgN1aGOtnyU5P5wCz02sMcCZwZlrnLGA+2Z0QjwCfaVGsu6UYnkzxVNq2GKvIHpr0HDAXGN3iz8LmZAf5rQtlbdG2ZIlqGfBHsm+oZ5Bd23oAeDb9HZzWHU32VMLKtqenz+9C4LQWxruQrA++8tmt3NW3AzC9s89NC2K9IX0m55Ad6IdVx5rm1zl+tCLeVP6zyme1sG6vt62HuTAzs1x/7z4yM7NucFIwM7Ock4KZmeWcFMzMLOekYGZmOScFMzPLOSmYmVnOScFKJykk3VCYHyhppaR/7YW6jyjWvR7bbybpV5IGSPqGpGtS+caSbpA0OQ09UmvbTSQ9lIYf6M4+u2wPSf/ZzTp7rR3SfMNtsb7tYO3JScGa4W1gX0mbpfkvAC/3Ut0HkP2Cc32dDtweEWuA/YE5kj5CNsLnSxExLiL+WGvDyIZTfgA4sZv77LI9IuIz3ayzN9sButEWPWgHa0NOCtYs9wDHpOm1xh+SdGca6nd+ZbhfSQemYY0HpTFd5kvat0a9B5ANqYCkT6ZvrPMl3V8ZzE7SXql8jqTvSVpY2P4UPhxTaD+ywRAfBG6JiPMbeF93pjq6q257pJjfSn87lD2J79r0vu4rJJOi3mwH6H5brG87WLtpxlgefm3YL+Atsm+et5KNNTWbwlPO+HBMn83IBvD6aJr/IXAZ2fhJ59ap+0lgKLAp2XgvI1P5OcDFwECyIbEr5VcDd6bpTYDfF+p6DVgJHNuN9zYAWNmb7VFZJ/3tIBuGekSanwr8TZntsD5tsT7t4Fd7vnymYE0REXPIDnAnA9OrFn9LUmUQuuHAHqn8IrKuldFkj6ZcS+rf/khErCR7KtnDEfHbtPgpsofSfBl4sqq80s0yBHg91TWc7GA9l+yxqNX7uqswfUul7z2y7pYPKqNTNqqL9qj2QkRUnsn7RNquGFuvtUOqr25b9HY7WPtxUrBmmkb2zb/YdXQo2ZDAn47s4Ta/Jfv2DNlzh7cke171INa1N9kjSyvTcwvL9iM78O1P6lZJ9i3Mv1uod3+yg+QpwPmSRhZiHE42amXFRvFh3ztk387fKwYmaYI+fND6DjVihxrtUcf7hek1ZN/6i3qzHaBOW6xPO1jf46RgzXQ9cFFEFA9aWwOvRcQ7kj4JHFxYNgn4e7IneF1ao768H53sQu3eAJJ2A74KTCEbKvsTqXwE8Dekb8iRPdN4gKRBZAfPuZE97+FrwM2Stk51fwrYW9I1kiZTeNCKpI+SdZusdQE2Iv4pIkakV70Hs9Rqj/XRm+0A9dui2+1gfY9vIbOmiezhID+uKv434ExJc4BnyLqQkHQqsDoibkpdFP8p6bCI+PfCtgeQPQMDsvHxx0iaS/bN9/SIeCXdpnm3pMeB3wCLIuL5Qh33kT3HYj/g7hTnDElTyQ7af0V2MPxuRDwu6RiyvvuKz9N190932mN99GY73E/9tniKEtrB2oufp2D9mqQtIz1iU9L3yB6w8/3C8pHAdyLiq53UcQdwYkR8IOm/A7dWvt1Lup3sIvgzpb6RHnI7WKOcFKxfk/T3ZI9R/CPwa7ID3/tV65wOTK7qH2+k7k2AkyJiSm/FWxa3gzXKScHMzHK+0GxmZjknBTMzyzkpmJlZzknBzMxyTgpmZpZzUjAzs5yTgpmZ5f4/xvprNS5p4e0AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.hist(const_list_df[const_list_df['max-min']!=0]['max-min'], bins=30)\n",
    "plt.title('Max-Min $log(K_H)$ per species')\n",
    "plt.xlabel('Max $log(K_H)$ - Min $log(K_H)$')\n",
    "plt.ylabel('Frequency')\n",
    "hist = plt.gcf()\n",
    "\n",
    "hist.savefig('range_per_species.png')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T12:59:40.193423Z",
     "start_time": "2020-01-07T12:59:39.402322Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Species</th>\n",
       "      <th>Num</th>\n",
       "      <th>min</th>\n",
       "      <th>max</th>\n",
       "      <th>mean</th>\n",
       "      <th>median</th>\n",
       "      <th>max-min</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>3041</th>\n",
       "      <td>(2,4-dichlorophenoxy)-ethanoic acid</td>\n",
       "      <td>5</td>\n",
       "      <td>-15.520259</td>\n",
       "      <td>1.966113</td>\n",
       "      <td>-6.359637</td>\n",
       "      <td>-6.877296</td>\n",
       "      <td>17.486372</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                  Species  Num        min       max      mean  \\\n",
       "3041  (2,4-dichlorophenoxy)-ethanoic acid    5 -15.520259  1.966113 -6.359637   \n",
       "\n",
       "        median    max-min  \n",
       "3041 -6.877296  17.486372  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "3018 species with 0 constant(s)\n",
      "852 species with 1 constant(s)\n",
      "267 species with 2 constant(s)\n",
      "113 species with 3 constant(s)\n",
      "85 species with 4 constant(s)\n",
      "65 species with 5 constant(s)\n",
      "38 species with 6 constant(s)\n",
      "26 species with 7 constant(s)\n",
      "21 species with 8 constant(s)\n",
      "24 species with 9 constant(s)\n",
      "22 species with 10 constant(s)\n",
      "12 species with 11 constant(s)\n",
      "10 species with 12 constant(s)\n",
      "6 species with 13 constant(s)\n",
      "9 species with 14 constant(s)\n",
      "4 species with 15 constant(s)\n",
      "6 species with 16 constant(s)\n",
      "7 species with 17 constant(s)\n",
      "3 species with 18 constant(s)\n",
      "4 species with 19 constant(s)\n",
      "5 species with 20 constant(s)\n",
      "3 species with 21 constant(s)\n",
      "1 species with 22 constant(s)\n",
      "5 species with 23 constant(s)\n",
      "5 species with 24 constant(s)\n",
      "2 species with 25 constant(s)\n",
      "2 species with 26 constant(s)\n",
      "1 species with 28 constant(s)\n",
      "3 species with 29 constant(s)\n",
      "1 species with 37 constant(s)\n",
      "1 species with 39 constant(s)\n",
      "2 species with 40 constant(s)\n",
      "2 species with 42 constant(s)\n",
      "1 species with 45 constant(s)\n",
      "2 species with 49 constant(s)\n",
      "1 species with 60 constant(s)\n",
      "1 species with 61 constant(s)\n",
      "1 species with 74 constant(s)\n",
      "1 species with 83 constant(s)\n",
      "This accounts for all species\n"
     ]
    }
   ],
   "source": [
    "display(const_list_df[const_list_df['max-min'] > 15]) #these vary by more than 15 log units\n",
    "num_species = 0\n",
    "for num in range(0, 100):\n",
    "    if len(const_list_df[const_list_df['Num'] == num] != 0):\n",
    "        print(len(const_list_df[const_list_df['Num'] == num]), \"species with %i constant(s)\" % num)\n",
    "    num_species += len(const_list_df[const_list_df['Num'] == num])\n",
    "if num_species == len(const_list_df):\n",
    "    print(\"This accounts for all species\")\n",
    "else:\n",
    "    print(\"Not all species accounted for - there are %i species missing from this count\" % (len(const_list_df) - num_species))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Benzene derivatives seem to have lots of constants"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:07:21.746700Z",
     "start_time": "2020-01-07T13:07:21.729654Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Species</th>\n",
       "      <th>Num</th>\n",
       "      <th>min</th>\n",
       "      <th>max</th>\n",
       "      <th>mean</th>\n",
       "      <th>median</th>\n",
       "      <th>max-min</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>361</th>\n",
       "      <td>benzene</td>\n",
       "      <td>74</td>\n",
       "      <td>5.599422</td>\n",
       "      <td>6.812445</td>\n",
       "      <td>6.337717</td>\n",
       "      <td>6.319969</td>\n",
       "      <td>1.213023</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>363</th>\n",
       "      <td>methylbenzene</td>\n",
       "      <td>83</td>\n",
       "      <td>5.878136</td>\n",
       "      <td>8.679712</td>\n",
       "      <td>6.493731</td>\n",
       "      <td>6.502290</td>\n",
       "      <td>2.801576</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>374</th>\n",
       "      <td>ethylbenzene</td>\n",
       "      <td>39</td>\n",
       "      <td>5.991465</td>\n",
       "      <td>7.323271</td>\n",
       "      <td>6.624986</td>\n",
       "      <td>6.645391</td>\n",
       "      <td>1.331806</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>961</th>\n",
       "      <td>propanone</td>\n",
       "      <td>40</td>\n",
       "      <td>0.634878</td>\n",
       "      <td>6.969631</td>\n",
       "      <td>1.621596</td>\n",
       "      <td>1.347074</td>\n",
       "      <td>6.334752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>964</th>\n",
       "      <td>butanone</td>\n",
       "      <td>37</td>\n",
       "      <td>0.891598</td>\n",
       "      <td>3.611918</td>\n",
       "      <td>1.927867</td>\n",
       "      <td>1.771957</td>\n",
       "      <td>2.720320</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2544</th>\n",
       "      <td>dichloromethane</td>\n",
       "      <td>45</td>\n",
       "      <td>5.167289</td>\n",
       "      <td>5.878136</td>\n",
       "      <td>5.586611</td>\n",
       "      <td>5.599422</td>\n",
       "      <td>0.710847</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2546</th>\n",
       "      <td>trichloromethane</td>\n",
       "      <td>60</td>\n",
       "      <td>5.339139</td>\n",
       "      <td>6.571283</td>\n",
       "      <td>5.981260</td>\n",
       "      <td>5.991465</td>\n",
       "      <td>1.232144</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2547</th>\n",
       "      <td>tetrachloromethane</td>\n",
       "      <td>49</td>\n",
       "      <td>6.812445</td>\n",
       "      <td>9.240800</td>\n",
       "      <td>7.965304</td>\n",
       "      <td>7.986565</td>\n",
       "      <td>2.428354</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2550</th>\n",
       "      <td>1,2-dichloroethane</td>\n",
       "      <td>42</td>\n",
       "      <td>4.422849</td>\n",
       "      <td>7.469874</td>\n",
       "      <td>4.908106</td>\n",
       "      <td>4.797560</td>\n",
       "      <td>3.047026</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2552</th>\n",
       "      <td>1,1,1-trichloroethane</td>\n",
       "      <td>42</td>\n",
       "      <td>6.119298</td>\n",
       "      <td>8.217089</td>\n",
       "      <td>7.395975</td>\n",
       "      <td>7.443935</td>\n",
       "      <td>2.097791</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2628</th>\n",
       "      <td>trichloroethene</td>\n",
       "      <td>61</td>\n",
       "      <td>6.571283</td>\n",
       "      <td>7.600902</td>\n",
       "      <td>6.930658</td>\n",
       "      <td>6.917806</td>\n",
       "      <td>1.029619</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2629</th>\n",
       "      <td>tetrachloroethene</td>\n",
       "      <td>49</td>\n",
       "      <td>5.843045</td>\n",
       "      <td>8.679712</td>\n",
       "      <td>7.423621</td>\n",
       "      <td>7.418581</td>\n",
       "      <td>2.836668</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2659</th>\n",
       "      <td>chlorobenzene</td>\n",
       "      <td>40</td>\n",
       "      <td>5.572754</td>\n",
       "      <td>6.502290</td>\n",
       "      <td>5.925212</td>\n",
       "      <td>5.914504</td>\n",
       "      <td>0.929536</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                    Species  Num       min       max      mean    median  \\\n",
       "361                 benzene   74  5.599422  6.812445  6.337717  6.319969   \n",
       "363           methylbenzene   83  5.878136  8.679712  6.493731  6.502290   \n",
       "374            ethylbenzene   39  5.991465  7.323271  6.624986  6.645391   \n",
       "961               propanone   40  0.634878  6.969631  1.621596  1.347074   \n",
       "964                butanone   37  0.891598  3.611918  1.927867  1.771957   \n",
       "2544        dichloromethane   45  5.167289  5.878136  5.586611  5.599422   \n",
       "2546       trichloromethane   60  5.339139  6.571283  5.981260  5.991465   \n",
       "2547     tetrachloromethane   49  6.812445  9.240800  7.965304  7.986565   \n",
       "2550     1,2-dichloroethane   42  4.422849  7.469874  4.908106  4.797560   \n",
       "2552  1,1,1-trichloroethane   42  6.119298  8.217089  7.395975  7.443935   \n",
       "2628        trichloroethene   61  6.571283  7.600902  6.930658  6.917806   \n",
       "2629      tetrachloroethene   49  5.843045  8.679712  7.423621  7.418581   \n",
       "2659          chlorobenzene   40  5.572754  6.502290  5.925212  5.914504   \n",
       "\n",
       "       max-min  \n",
       "361   1.213023  \n",
       "363   2.801576  \n",
       "374   1.331806  \n",
       "961   6.334752  \n",
       "964   2.720320  \n",
       "2544  0.710847  \n",
       "2546  1.232144  \n",
       "2547  2.428354  \n",
       "2550  3.047026  \n",
       "2552  2.097791  \n",
       "2628  1.029619  \n",
       "2629  2.836668  \n",
       "2659  0.929536  "
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "const_list_df[const_list_df['Num'] > 30]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Marking species with varying HLCs\n",
    "One-hot encoding to mark these species - not to be used as a feature to train models with."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:07:53.856714Z",
     "start_time": "2020-01-07T13:07:44.230131Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "vary_list_0 4632 constants total. 687 varying constants\n",
      "vary_list_1 4632 constants total. 318 varying constants\n",
      "vary_list_2 4632 constants total. 200 varying constants\n",
      "vary_list_3 4632 constants total. 110 varying constants\n",
      "vary_list_4 4632 constants total. 60 varying constants\n",
      "vary_list_5 4632 constants total. 44 varying constants\n",
      "vary_list_6 4632 constants total. 34 varying constants\n",
      "vary_list_7 4632 constants total. 27 varying constants\n",
      "vary_list_8 4632 constants total. 17 varying constants\n",
      "vary_list_9 4632 constants total. 9 varying constants\n"
     ]
    }
   ],
   "source": [
    "for vary_by in range(0, 10):\n",
    "    exec('vary_list_%i = []'% vary_by) # create many empty lists at once\n",
    "    for i in range(0, len(const_list_df)):\n",
    "        max_min = const_list_df.iloc[i]['max-min']\n",
    "        # one hot encoding - for vary_list_x, append 1 if range is larger than x and 0 if not\n",
    "        if max_min > vary_by:\n",
    "            exec('vary_list_%i.append(1)'% vary_by)\n",
    "        else:\n",
    "            exec('vary_list_%i.append(0)'% vary_by)\n",
    "    exec('print(\"vary_list_%i\", len(vary_list_%i), \"constants total.\", vary_list_%i.count(1), \"varying constants\")'\n",
    "         %(vary_by, vary_by, vary_by)) #ensure all constants are processed properly"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Picking constants to use for each species\n",
    "Henry's Law constants vary by a fair amount - values between species can differ by orders of magnitude. Perhaps its an idea to take the log of the constants as we get them and then work out how to split from there?\n",
    "> Changed the code in `Getting data from the supplement` to use the log value from the start\n",
    "\n",
    "Now to figure out which values to use. I think a difference of one log unit is a reasonable threshold to drop, but will check this with Jeremy.\n",
    "\n",
    "> For now, I will not drop any constants, and will instead use the mean for each species.\n",
    "\n",
    "I'm going to create several columns in this dataframe - each holding a different choice of constant."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:08:08.294330Z",
     "start_time": "2020-01-07T13:08:07.132306Z"
    }
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\jtd1g16\\AppData\\Local\\Continuum\\anaconda3\\lib\\site-packages\\numpy\\core\\fromnumeric.py:3257: RuntimeWarning: Mean of empty slice.\n",
      "  out=out, **kwargs)\n",
      "C:\\Users\\jtd1g16\\AppData\\Local\\Continuum\\anaconda3\\lib\\site-packages\\numpy\\core\\_methods.py:161: RuntimeWarning: invalid value encountered in double_scalars\n",
      "  ret = ret.dtype.type(ret / rcount)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0 [11.330603908176274, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.330603908176274, 11.250561200502737, 11.250561200502737, 11.250561200502737, 11.330603908176274, 11.250561200502737]\n",
      "1 [9.210340371976184, 9.210340371976184, 9.115030192171858, 8.947976107508692, 9.115030192171858, 9.028018815182229, 9.115030192171858, 8.947976107508692, 13.815510557964274, 9.028018815182229, 9.282911064811017, 9.282911064811017]\n",
      "2 [12.859999112936837, 12.859999112936837]\n",
      "3 [11.761386824268728, 11.774290229104636, 11.748647798491298, 11.774290229104636, 11.774290229104636, 11.774290229104636, 11.774290229104636]\n",
      "4 [11.748647798491298]\n",
      "5 [0.9675840262617057, 0.9675840262617057, 1.3862943611198906, -0.6931471805599453, -4.48863636973214, 1.3862943611198906]\n",
      "6 [-1.916922612182061, -1.916922612182061, -4.04305126783455]\n",
      "7 [-6.813444599510896, -6.721425700790643, -6.633318433280377, -6.887552571664617, -7.003065458786462, -6.709304340258298, -6.897704943128636, -6.745236349484363, -6.507277712385012, -7.24422751560335, -6.551080335043404, -6.551080335043404]\n",
      "8 [11.959212567598648, 11.959212567598648, 11.959212567598648, 11.943708381062683, 11.943708381062683, 11.959212567598648, 12.129111604394046, 11.928440908931893, 11.943708381062683, 11.943708381062683, 11.974960924566787]\n",
      "9 [0.5276327420823718, 0.5276327420823718, 0.5447271754416722, 0.5108256237659906, 2.302585092994046, 1.2729656758128876, 0.5108256237659906, 0.5978370007556204, 0.2613647641344075, 0.30110509278392145, 0.49429632181478017, 1.3093333199837622, 0.5621189181535412, 0.49429632181478017, 0.5447271754416722, 0.6539264674066639]\n",
      "10 [2.120263536200091, 2.322787800311565, 2.120263536200091, 2.312635428847547]\n",
      "11 []\n",
      "12 [8.334871634622283, 8.334871634622283, 8.334871634622283, 8.334871634622283, 8.622553707074063, 8.294049640102028, 8.334871634622283, 8.334871634622283, 8.334871634622283, 8.334871634622283, 8.294049640102028, 8.294049640102028]\n",
      "13 [10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 11.250561200502737, 10.680016342035124, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833]\n",
      "14 [9.220390707829685, 9.028018815182229, 8.87386813535497, 9.028018815182229, 8.87386813535497, 9.581404053367015, 8.377431249041079, 9.220390707829685, 9.220390707829685, 7.824046010856292]\n",
      "15 [7.875339305243843, 7.875339305243843, 4.017383521085972, 5.132802928070463]\n",
      "16 [5.132802928070463, 1.3862943611198906]\n",
      "17 [4.268697949366879, 3.912023005428146, 4.135166556742356, 3.473768074496991, 4.3428059215206005]\n",
      "18 []\n",
      "19 []\n",
      "20 [0.7339691750802005, 0.7550225842780328, 0.7550225842780328, 0.7339691750802005, 0.9942522733438668, 0.7339691750802005]\n",
      "21 [-7.649692623711514, -7.649692623711514, -7.649692623711514, -8.131530710604252]\n",
      "22 [0.9416085398584448, -3.6635616461296463, -4.941642422609305, -5.298317366548036]\n",
      "23 []\n",
      "24 [-4.867534450455582]\n",
      "25 [10.4482147279778]\n",
      "26 [11.748647798491298, 11.748647798491298, 11.711376403694066]\n",
      "27 [11.687278852115007, 11.687278852115007]\n",
      "28 [6.991136887921188, 6.991136887921188, 7.013115794639964, 3.270169119255751, 7.195437351433918, 7.402051600796917, 6.980325971816972, 7.002065958453379, 6.991136887921188]\n",
      "29 [3.7722610630529876, 3.7722610630529876]\n",
      "30 [-2.70805020110221, 1.6094379124341003, 1.6607312068216509, -3.2188758248682006]\n",
      "31 [-1.8718021769015913, -1.8718021769015913, -1.8718021769015913, -2.2082744135228043, -1.547562508716013, -1.791759469228055]\n",
      "32 []\n",
      "33 [4.961845129926823, 4.961845129926823]\n",
      "34 [1.7719568419318752, 1.7719568419318752, 1.7719568419318752, 1.7719568419318752]\n",
      "35 [4.605170185988092, 4.605170185988092, 4.605170185988092, 4.605170185988092, 4.615220521841593]\n",
      "36 [7.621105166859602]\n",
      "37 [7.849363818840582]\n",
      "38 nan\n",
      "39 [0.1508228897345837, 0.1508228897345837, 0.08338160893905121]\n",
      "40 [1.2378743560016174, 1.2378743560016174, 1.2729656758128876]\n",
      "41 [6.917805614835639, 6.917805614835639, 6.917805614835639]\n",
      "42 [4.933674252960127, 4.933674252960127, 4.017383521085972, 4.990832666800076, 4.645992180508347, 4.961845129926823, 4.853631545286591, 4.840892519509161, 4.840892519509161, 4.879607031689852, 4.892852258439873]\n",
      "43 []\n",
      "44 [1.4271163556401458]\n",
      "45 [-0.2623642644674911, -0.2623642644674911, -2.9444389791664407]\n",
      "46 []\n",
      "47 nan\n",
      "48 [4.6356293934728, 4.6356293934728, 2.7806208939370456, 4.199705077879927, 4.677740878822926, 3.1700856606987684]\n",
      "49 [3.575550768806933, 3.506557897319982, 3.473768074496991, 4.509860006183766]\n",
      "50 []\n",
      "51 nan\n",
      "52 [-1.410986973710262]\n",
      "53 []\n",
      "54 []\n",
      "55 [6.907755278982137, 6.907755278982137, 6.907755278982137, 6.907755278982137, 6.907755278982137, 6.907755278982137, 6.907755278982137, 7.002065958453379, 7.05857816871672, 6.812445099177812, 6.969630682700225, 6.907755278982137, 6.9485772735023925, 6.907755278982137, 6.907755278982137, 6.907755278982137]\n",
      "56 [4.3428059215206005, 4.3428059215206005, 4.422848629194137, 4.422848629194137, 4.422848629194137, 4.268697949366879, 0.9162907318741551, 4.422848629194137, 4.3428059215206005, 4.422848629194137, 4.199705077879927, 4.422848629194137, 4.422848629194137]\n",
      "57 nan\n",
      "58 []\n",
      "59 [12.940041820610373, 12.89921982609012, 12.940041820610373, 12.940041820610373, 13.479038321343062, 12.940041820610373, 12.859999112936837]\n",
      "60 [9.326874188232134]\n",
      "61 [12.454534004828673, 12.480509491231935, 12.480509491231935, 12.454534004828673, 12.507177738314095, 12.480509491231935, 12.480509491231935, 12.507177738314095, 12.480509491231935]\n",
      "62 [12.311433161188, 12.333906017040059, 12.333906017040059, 12.311433161188, 12.333906017040059, 12.311433161188, 12.311433161188, 12.311433161188, 12.333906017040059]\n",
      "63 [11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.107460356862063, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015]\n",
      "64 [10.596634733096073, 10.596634733096073, 10.596634733096073, 10.819778284410283, 10.596634733096073, 10.596634733096073, 10.637456727616328, 10.596634733096073, 10.596634733096073, 10.596634733096073, 10.596634733096073]\n",
      "65 [10.031320924046012, 10.054310442270712, 10.077840939680906, 10.319002996497794, 10.054310442270712, 10.077840939680906, 10.054310442270712, 10.054310442270712, 9.923690259853647, 10.054310442270712]\n",
      "66 [9.304651051447424, 9.293721980915233, 9.282911064811017, 9.293721980915233, 9.396669950167675, 9.304651051447424]\n",
      "67 []\n",
      "68 [7.09408485717363, 7.1184763102977895]\n",
      "69 [9.421061403291835, 9.737973114058555]\n",
      "70 [9.338173743486067]\n",
      "71 [6.812445099177812, 6.6453910145146455, 6.6453910145146455, 6.725433722188183, 6.725433722188183, 6.571283042360924, 6.571283042360924, 6.6453910145146455, 6.6453910145146455, 6.991136887921188]\n",
      "72 [-10.373491181781864, -24.01910270295074, -9.546812608597396]\n",
      "73 [-4.867534450455582, -4.867534450455582]\n",
      "74 [-6.907755278982137, -9.472704636443673, -12.388394202324129, -9.546812608597396, -9.546812608597396, -10.203592144986466, -9.546812608597396, -6.4457198193855785]\n",
      "75 [-6.866933284461882, -10.203592144986466, -3.951243718581427]\n",
      "76 [-0.6418538861723948]\n",
      "77 [11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.107460356862063, 11.176453228349015, 11.330603908176274, 11.250561200502737, 11.330603908176274, 11.176453228349015, 11.176453228349015, 11.250561200502737, 11.176453228349015, 11.176453228349015, 11.176453228349015, 11.553747459490484, 11.250561200502737, 11.042921835724492, 11.250561200502737, 11.107460356862063, 11.176453228349015]\n",
      "78 [10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.819778284410283, 10.92513880006811, 10.819778284410283, 11.250561200502737, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.871071578797833, 10.92513880006811, 10.92513880006811, 10.819778284410283, 10.871071578797833]\n",
      "79 [11.107460356862063, 11.107460356862063, 11.107460356862063, 11.176453228349015, 11.107460356862063, 11.042921835724492, 11.107460356862063, 11.543384672454938, 11.107460356862063, 11.107460356862063, 11.176453228349015, 11.176453228349015, 11.107460356862063]\n",
      "80 [11.330603908176274, 11.330603908176274, 11.250561200502737, 11.512925464970229, 11.330603908176274, 11.250561200502737, 11.736069016284437, 11.330603908176274, 11.330603908176274, 11.417615285165903, 11.417615285165903, 11.330603908176274]\n",
      "81 [11.60723614444147, 11.60723614444147, 11.699255043161722, 11.736069016284437, 9.115030192171858, 10.519673691959945, 11.59630707390928, 11.675444394468004, 11.736069016284437, 11.748647798491298]\n",
      "82 [11.736069016284437, 11.736069016284437, 11.417615285165903, 11.711376403694066, 11.761386824268728, 11.761386824268728, 11.736069016284437]\n",
      "83 [11.841429531942264, 11.841429531942264]\n",
      "84 [12.822258784953991, 12.0405582070526, 12.267948049248261, 12.0576526404119, 12.0405582070526]\n",
      "85 [12.007221786785008, 12.0405582070526, 12.007221786785008, 11.81403055775415, 8.334871634622283, 11.913403031567354, 11.52297580082373, 11.913403031567354, 12.0405582070526, 12.129111604394046, 11.78736231067199, 12.007221786785008]\n",
      "86 [12.0405582070526, 11.250561200502737, 11.990961265913228, 12.07504438312377]\n",
      "87 [12.0576526404119, 11.640758836480114]\n",
      "88 [12.0576526404119, 11.943708381062683]\n",
      "89 [11.774290229104636, 11.78736231067199]\n",
      "90 [12.333906017040059, 12.356895535264757, 12.311433161188, 12.110762465725848, 11.330603908176274, 12.02375108873622, 12.38042603267495, 12.24689464005043, 12.53457671250221, 12.333906017040059]\n",
      "91 [12.750799820971846, 10.871071578797833, 12.750799820971846]\n",
      "92 [12.38042603267495, 12.652359748158593]\n",
      "93 [12.684108446473173, 12.684108446473173]\n",
      "94 [12.07504438312377, 12.07504438312377]\n",
      "95 [12.621588089491839, 12.621588089491839]\n",
      "96 [12.129111604394046, 12.147803737406198]\n",
      "97 [12.454534004828673]\n",
      "98 [12.404523584254012]\n",
      "99 [12.684108446473173, 12.621588089491839, 12.591735126342158, 12.621588089491839, 10.414313176302118, 12.684108446473173, 12.750799820971846, 12.684108446473173, 13.122363377404328, 12.684108446473173]\n",
      "100 [12.822258784953991, 12.822258784953991]\n",
      "101 [12.822258784953991, 12.822258784953991]\n",
      "102 [12.822258784953991]\n",
      "103 [12.859999112936837, 12.750799820971846]\n",
      "104 [12.859999112936837]\n",
      "105 [12.785891140783116]\n",
      "106 [12.822258784953991, 12.750799820971846]\n",
      "107 [12.859999112936837]\n",
      "108 [12.940041820610373]\n",
      "109 [12.859999112936837]\n",
      "110 [12.859999112936837]\n",
      "111 [12.716898269296165, 12.289454254469225, 12.750799820971846]\n",
      "112 [12.940041820610373]\n",
      "113 [12.147803737406198, 12.09274396022317]\n",
      "114 [12.859999112936837]\n",
      "115 [12.98260143502917]\n",
      "116 [12.859999112936837]\n",
      "117 [13.122363377404328, 13.027053197600004, 13.17365667179188, 10.680016342035124, 13.227723893062155, 13.284882306902103]\n",
      "118 [13.073573213234896]\n",
      "119 [13.17365667179188]\n",
      "120 [13.815510557964274, 13.825560893817775]\n",
      "121 [13.17365667179188]\n",
      "122 [13.073573213234896]\n",
      "123 [13.073573213234896]\n",
      "124 [13.122363377404328]\n",
      "125 [13.073573213234896]\n",
      "126 [13.17365667179188]\n",
      "127 [13.227723893062155]\n",
      "128 [13.122363377404328]\n",
      "129 [13.17365667179188]\n",
      "130 [13.17365667179188]\n",
      "131 [13.17365667179188]\n",
      "132 [13.17365667179188]\n",
      "133 [13.073573213234896]\n",
      "134 [12.750799820971846, 13.17365667179188]\n",
      "135 [13.284882306902103]\n",
      "136 [13.227723893062155]\n",
      "137 [13.122363377404328]\n",
      "138 [13.17365667179188]\n",
      "139 [13.284882306902103]\n",
      "140 [13.17365667179188]\n",
      "141 [13.122363377404328]\n",
      "142 [13.284882306902103]\n",
      "143 [13.227723893062155]\n",
      "144 [13.345506928718539]\n",
      "145 [13.284882306902103]\n",
      "146 [13.17365667179188]\n",
      "147 [13.345506928718539]\n",
      "148 [13.227723893062155]\n",
      "149 [13.41004544985611]\n",
      "150 [13.227723893062155]\n",
      "151 [13.41004544985611, 11.564218759357779, 11.574800868688316]\n",
      "152 [13.479038321343062, 13.073573213234896]\n",
      "153 [13.284882306902103]\n",
      "154 [13.284882306902103]\n",
      "155 [13.345506928718539]\n",
      "156 [13.345506928718539]\n",
      "157 [13.284882306902103]\n",
      "158 [13.41004544985611]\n",
      "159 [13.284882306902103]\n",
      "160 [13.345506928718539]\n",
      "161 [13.345506928718539]\n",
      "162 [13.284882306902103]\n",
      "163 [13.41004544985611]\n",
      "164 [13.41004544985611]\n",
      "165 [13.345506928718539]\n",
      "166 [13.345506928718539]\n",
      "167 [13.41004544985611]\n",
      "168 [13.41004544985611]\n",
      "169 [13.345506928718539]\n",
      "170 [13.345506928718539]\n",
      "171 [13.479038321343062]\n",
      "172 [13.345506928718539]\n",
      "173 [13.345506928718539]\n",
      "174 [13.284882306902103]\n",
      "175 [13.479038321343062]\n",
      "176 [13.479038321343062]\n",
      "177 [13.479038321343062]\n",
      "178 [13.345506928718539]\n",
      "179 [13.41004544985611]\n",
      "180 [13.41004544985611]\n",
      "181 [13.227723893062155]\n",
      "182 [13.41004544985611]\n",
      "183 [13.553146293496782]\n",
      "184 [13.479038321343062]\n",
      "185 [13.553146293496782]\n",
      "186 [13.479038321343062]\n",
      "187 [13.41004544985611]\n",
      "188 [13.345506928718539]\n",
      "189 [13.345506928718539]\n",
      "190 [13.479038321343062]\n",
      "191 [13.479038321343062]\n",
      "192 [13.345506928718539]\n",
      "193 [13.479038321343062]\n",
      "194 [13.479038321343062]\n",
      "195 [13.284882306902103]\n",
      "196 [13.41004544985611]\n",
      "197 [13.633189001170319]\n",
      "198 [13.633189001170319]\n",
      "199 [13.345506928718539]\n",
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      "201 [13.41004544985611]\n",
      "202 [13.227723893062155]\n",
      "203 [13.633189001170319]\n",
      "204 [13.479038321343062]\n",
      "205 [13.633189001170319]\n",
      "206 [13.479038321343062]\n",
      "207 [13.815510557964274]\n",
      "208 [13.479038321343062]\n",
      "209 [13.345506928718539]\n",
      "210 [13.553146293496782]\n",
      "211 [13.479038321343062]\n",
      "212 [13.479038321343062]\n",
      "213 [13.553146293496782]\n",
      "214 [13.41004544985611]\n",
      "215 [13.553146293496782]\n",
      "216 [13.553146293496782]\n",
      "217 [13.553146293496782]\n",
      "218 [13.479038321343062]\n",
      "219 [13.72020037815995]\n",
      "220 [13.815510557964274]\n",
      "221 [13.815510557964274]\n",
      "222 [13.815510557964274]\n",
      "223 [13.553146293496782]\n",
      "224 [13.72020037815995]\n",
      "225 [13.72020037815995]\n",
      "226 [13.553146293496782]\n",
      "227 [14.431696697388091, 12.129111604394046]\n",
      "228 [13.553146293496782, 13.479038321343062]\n",
      "229 []\n",
      "230 [12.356895535264757]\n",
      "231 [11.652187532303737]\n",
      "232 [10.770988120240851]\n",
      "233 [10.054310442270712]\n",
      "234 [8.622553707074063]\n",
      "235 [6.812445099177812]\n",
      "236 [5.683979847360021]\n",
      "237 [3.506557897319982]\n",
      "238 []\n",
      "239 []\n",
      "240 []\n",
      "241 []\n",
      "242 []\n",
      "243 []\n",
      "244 []\n",
      "245 []\n",
      "246 []\n",
      "247 []\n",
      "248 []\n",
      "249 []\n",
      "250 []\n",
      "251 []\n",
      "252 [9.115030192171858, 9.421061403291835, 9.458801731274683, 8.947976107508692, 9.115030192171858]\n",
      "253 []\n",
      "254 [9.826526511399999, 9.641123288068638, 9.864266839382847, 9.845218644412153, 9.845218644412153]\n",
      "255 [9.790158867229126, 8.047189562170502, 9.433483923290392, 9.864266839382847, 9.721165995742174, 9.826526511399999, 10.289150033348113, 9.808177372731803, 9.826526511399999, 9.826526511399999, 9.688376172919183, 9.883684925239947, 9.883684925239947, 9.883684925239947]\n",
      "256 [6.437751649736401, 9.115030192171858]\n",
      "257 [9.552830680922959, 9.230543079293701, 9.261633666363734]\n",
      "258 [10.519673691959945, 10.48330604778907]\n",
      "259 [10.596634733096073, 8.047189562170502, 8.804875263868018, 9.251162366496438, 10.680016342035124]\n",
      "260 [8.078938260485081]\n",
      "261 [10.770988120240851, 10.381523353479128]\n",
      "262 []\n",
      "263 []\n",
      "264 [10.48330604778907, 10.4482147279778, 10.48330604778907]\n",
      "265 [10.982297213908058, 10.770988120240851]\n",
      "266 []\n",
      "267 [11.417615285165903, 11.417615285165903]\n",
      "268 []\n",
      "269 [11.974960924566787]\n",
      "270 []\n",
      "271 [11.417615285165903, 11.417615285165903]\n",
      "272 [12.129111604394046, 12.129111604394046]\n",
      "273 [8.468403027246806]\n",
      "274 [9.53884443894822]\n",
      "275 []\n",
      "276 []\n",
      "277 []\n",
      "278 []\n",
      "279 []\n",
      "280 []\n",
      "281 []\n",
      "282 []\n",
      "283 []\n",
      "284 [9.737973114058555, 9.737973114058555, 9.986869161475179, 9.965362956254216, 10.26016249647486, 9.923690259853647, 9.944309547056383, 9.944309547056383, 9.965362956254216, 9.965362956254216, 9.944309547056383, 9.965362956254216, 9.986869161475179, 9.944309547056383]\n",
      "285 [9.965362956254216, 9.525051116815883, 9.826526511399999, 9.808177372731803, 9.293721980915233, 9.944309547056383, 10.054310442270712]\n",
      "286 [8.947976107508692, 10.126631103850338, 10.151948911834628]\n",
      "287 []\n",
      "288 []\n",
      "289 []\n",
      "290 [9.790158867229126, 9.944309547056383]\n",
      "291 [10.596634733096073, 10.596634733096073, 10.637456727616328]\n",
      "292 []\n",
      "293 [10.031320924046012, 10.031320924046012]\n",
      "294 [10.054310442270712]\n",
      "295 []\n",
      "296 []\n",
      "297 [10.92513880006811, 10.871071578797833]\n",
      "298 [10.637456727616328, 10.319002996497794, 10.48330604778907]\n",
      "299 [10.231991619508165, 10.26016249647486]\n",
      "300 [11.042921835724492, 11.042921835724492]\n",
      "301 []\n",
      "302 [10.596634733096073, 10.637456727616328]\n",
      "303 []\n",
      "304 [10.637456727616328]\n",
      "305 [11.512925464970229, 11.042921835724492, 11.042921835724492]\n",
      "306 []\n",
      "307 []\n",
      "308 []\n",
      "309 [11.330603908176274, 11.330603908176274]\n",
      "310 []\n",
      "311 []\n",
      "312 []\n",
      "313 []\n",
      "314 []\n",
      "315 []\n",
      "316 []\n",
      "317 [8.947976107508692, 8.87386813535497, 8.87386813535497, 8.804875263868018, 8.87386813535497]\n",
      "318 [8.947976107508692, 7.986564940354067, 8.145629634983754, 8.947976107508692]\n",
      "319 []\n",
      "320 []\n",
      "321 []\n",
      "322 [9.396669950167675, 9.396669950167675]\n",
      "323 []\n",
      "324 []\n",
      "325 []\n",
      "326 []\n",
      "327 []\n",
      "328 []\n",
      "329 [8.377431249041079, 8.804875263868018]\n",
      "330 [8.016417903503749, 8.294049640102028, 8.421883011611913]\n",
      "331 []\n",
      "332 []\n",
      "333 []\n",
      "334 []\n",
      "335 []\n",
      "336 []\n",
      "337 [6.907755278982137]\n",
      "338 []\n",
      "339 [6.165817934252759]\n",
      "340 []\n",
      "341 []\n",
      "342 []\n",
      "343 []\n",
      "344 []\n",
      "345 []\n",
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      "372 []\n",
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      "375 [6.214608098422191]\n",
      "376 [6.725433722188183]\n",
      "377 [5.572754212249797]\n",
      "378 []\n",
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      "381 [6.074846156047033, 6.074846156047033]\n",
      "382 []\n",
      "383 [6.214608098422191, 6.214608098422191]\n",
      "384 [7.1691200431165445, 6.214608098422191, 7.208860371766058, 7.002065958453379, 7.385791079925137, 7.250245587928913, 7.308232845579262, 7.195437351433918, 7.195437351433918]\n",
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      "387 [7.09408485717363, 6.437751649736401, 6.969630682700225]\n",
      "388 []\n",
      "389 []\n",
      "390 [6.6453910145146455, 6.319968614080018, 6.907755278982137]\n",
      "391 []\n",
      "392 [6.3771270279199666, 7.402051600796917, 7.435388021064509, 7.418580902748127]\n",
      "393 []\n",
      "394 []\n",
      "395 [7.6842840684811335, 7.751725349276666]\n",
      "396 []\n",
      "397 []\n",
      "398 []\n",
      "399 []\n",
      "400 []\n",
      "401 []\n",
      "402 []\n",
      "403 [5.599422459331958]\n",
      "404 []\n",
      "405 []\n",
      "406 []\n",
      "407 []\n",
      "408 []\n",
      "409 []\n",
      "410 []\n",
      "411 []\n",
      "412 []\n",
      "413 [5.914503505971854, 5.426150738057921, 5.683979847360021, 5.572754212249797, 5.843044541989709, 6.319968614080018, 5.572754212249797, 5.572754212249797, 5.599422459331958]\n",
      "414 []\n",
      "415 []\n",
      "416 [6.571283042360924]\n",
      "417 [5.952243833954701]\n",
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      "419 []\n",
      "420 []\n",
      "421 []\n",
      "422 []\n",
      "423 [8.145629634983754, 9.511445464760104, 7.4524824544238095, 9.567015315914915, 9.965362956254216, 10.26016249647486]\n",
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      "435 []\n",
      "436 []\n",
      "437 []\n",
      "438 []\n",
      "439 []\n",
      "440 []\n",
      "441 []\n",
      "442 []\n",
      "443 []\n",
      "444 []\n",
      "445 [3.324236340526027, 3.3813947543659757, 3.4420193761824107, 2.9759296462578115, 3.4112477175156566, 3.7297014486341915, 4.422848629194137]\n",
      "446 []\n",
      "447 []\n",
      "448 []\n",
      "449 [0.0]\n",
      "450 [2.8302178350764176]\n",
      "451 []\n",
      "452 []\n",
      "453 []\n",
      "454 []\n",
      "455 []\n",
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      "457 [3.863232841258714, 3.816712825623821, 3.816712825623821, 3.7722610630529876, 3.4112477175156566, 2.8134107167600364, 3.2188758248682006, 3.7297014486341915, 4.3428059215206005, 4.017383521085972, 3.816712825623821, 3.816712825623821, 4.074541934925921, 3.7722610630529876, 3.863232841258714, 4.3428059215206005, 3.6119184129778077, 3.649658740960655, 3.912023005428146, 4.017383521085972, 3.816712825623821, 3.863232841258714, 3.6119184129778077, 3.912023005428146, 3.912023005428146, 3.324236340526027, 4.8283137373023015, 3.7722610630529876]\n",
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      "467 []\n",
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      "470 []\n",
      "471 []\n",
      "472 []\n",
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      "480 [0.9942522733438668]\n",
      "481 [1.6094379124341003, 1.6094379124341003, 1.7719568419318752, 1.7719568419318752, 1.83258146374831, 1.469675970058942, 1.7147984280919264, 1.8971199848858813, 2.0402208285265546, 1.6094379124341003, 2.2072749131897207, 0.6733445532637655, 1.3093333199837622, 4.268697949366879, 1.8971199848858813, 1.0498221244986776, 4.961845129926823, 2.2072749131897207, 3.2968373663379125, 2.302585092994046]\n",
      "482 []\n",
      "483 []\n",
      "484 [0.28768207245178085, 0.28768207245178085, 0.4155154439616658, 0.18632957819149334, 0.8915981192837835, 0.16251892949777474, -0.6931471805599453, 0.5276327420823718, 0.6931471805599453, -0.0953101798043249, 0.18632957819149334, 0.09431067947124121, 0.6348782724359694, -0.6418538861723948, 6.571283042360924, -2.0281482472922856, 0.10536051565782635]\n",
      "485 []\n",
      "486 []\n",
      "487 []\n",
      "488 [-0.8329091229351039, -0.9932517730102834, -0.7419373447293773, -0.6418538861723948, -2.2407096892759584, -2.2407096892759584, 5.381698975487088, -1.8870696490323797]\n",
      "489 [-5.521460917862246]\n",
      "490 [-4.605170185988091]\n",
      "491 [0.37106368139083185, 0.28768207245178085, 0.6161861394238168, 5.403677882205863, 1.0788096613719298, 0.6733445532637655, 0.09431067947124121, -0.0953101798043249, -0.40546510810816444, 0.0, 0.010050335853501286]\n",
      "492 [-0.3364722366212129, -0.4700036292457356, 0.10536051565782635, -0.5306282510621704, 0.19845093872383823, -2.2925347571405443, -0.1823215567939546, -2.1400661634962708, -2.2823823856765264, -4.406719247264253]\n",
      "493 []\n",
      "494 []\n",
      "495 []\n",
      "496 []\n",
      "497 nan\n",
      "498 []\n",
      "499 [-2.70805020110221, -2.70805020110221, -2.70805020110221, 0.18632957819149334]\n",
      "500 [-2.833213344056216, -2.890371757896165, -2.3025850929940455, -2.833213344056216, 4.645992180508347, 1.3862943611198906]\n",
      "501 [-2.995732273553991, -2.5649493574615367, -1.824549292051046, -2.5649493574615367, -3.0910424533583156, 6.437751649736401, -2.995732273553991, 7.106206217705975]\n",
      "502 []\n",
      "503 []\n",
      "504 []\n",
      "505 []\n",
      "506 [-5.799092654460526]\n",
      "507 [-4.941642422609305]\n",
      "508 [-3.367295829986474, -2.995732273553991, -3.332204510175204, -4.941642422609305]\n",
      "509 [-3.4011973816621555, -3.1780538303479458, -3.4011973816621555, -2.5649493574615367, -5.19295685089021]\n",
      "510 nan\n",
      "511 []\n",
      "512 []\n",
      "513 []\n",
      "514 []\n",
      "515 [5.278514739251857]\n",
      "516 []\n",
      "517 []\n",
      "518 []\n",
      "519 []\n",
      "520 []\n",
      "521 []\n",
      "522 []\n",
      "523 []\n",
      "524 []\n",
      "525 []\n",
      "526 []\n",
      "527 [11.543384672454938, 11.543384672454938, 11.543384672454938, 11.543384672454938, 11.574800868688316, 9.446062705497253, 11.748647798491298, 11.543384672454938, 11.543384672454938, 11.533128172287748, 11.652187532303737, 11.574800868688316, 11.663748354704813]\n",
      "528 [8.016417903503749, 8.016417903503749, 8.016417903503749, 7.986564940354067, 7.986564940354067, 7.986564940354067, 7.986564940354067, 8.016417903503749, 7.986564940354067, 7.929406526514119, 7.957577403480815, 7.986564940354067, 7.957577403480815, 7.986564940354067, 7.986564940354067, 7.986564940354067, 7.706262975199909, 8.016417903503749, 7.706262975199909, 7.986564940354067, 8.016417903503749]\n",
      "529 [4.3428059215206005]\n",
      "530 [-0.6931471805599453, -0.7419373447293773, -0.7884573603642702, -0.6931471805599453, -0.5306282510621704, 3.324236340526027, -0.7419373447293773, 0.24846135929849955, -0.6931471805599453, -0.9555114450274365, -0.6931471805599453, -0.4700036292457356, -0.7884573603642702, -0.7884573603642702, -0.7884573603642702, -0.8329091229351039, -0.7884573603642702, -0.8329091229351039, -0.4700036292457356, -0.7884573603642702, -0.7419373447293773, -0.6418538861723948, -0.3364722366212129, -0.7884573603642702]\n",
      "531 [-0.6418538861723948, -0.6418538861723948, -0.6931471805599453, -0.587786664902119, -0.5306282510621704, -0.587786664902119, -0.6418538861723948, -0.6418538861723948, -0.0953101798043249, -0.587786664902119, -0.2623642644674911, -0.6418538861723948, -0.6418538861723948, -0.6418538861723948, -0.6418538861723948, -0.8329091229351039, -0.7419373447293773, -0.6418538861723948, -0.40546510810816444, -0.6931471805599453, -0.4700036292457356, -0.1823215567939546, -0.6418538861723948]\n",
      "532 [-0.3364722366212129, -0.2623642644674911, -0.3364722366212129, -0.3364722366212129, -0.40546510810816444, -0.1823215567939546, -0.40546510810816444, -0.1823215567939546, -0.9932517730102834, -0.3364722366212129, -0.2623642644674911, -0.40546510810816444, -0.4700036292457356, -0.3364722366212129, -0.0953101798043249, -0.40546510810816444]\n",
      "533 [-0.2623642644674911, -0.2623642644674911, -0.1823215567939546, -0.0953101798043249, 0.38566248081198456, 1.7147984280919264, 6.907755278982137, 0.5621189181535412, -0.0953101798043249, 0.08338160893905121, 0.23572233352106978, -0.1823215567939546, -0.1823215567939546, -0.1823215567939546, -0.5306282510621704, 0.1278333715098848, -0.1823215567939546]\n",
      "534 []\n",
      "535 [-0.1823215567939546, -0.2623642644674911, -0.1823215567939546, -0.0953101798043249, 0.0, -0.2623642644674911, -0.0953101798043249, 0.19845093872383823, -0.0953101798043249, 0.19845093872383823, -0.1823215567939546, 1.9661128563728327, -0.0953101798043249, 0.49429632181478017, -0.1823215567939546, 0.6348782724359694, -0.1823215567939546, -0.0953101798043249, -0.0953101798043249, -0.3364722366212129, -0.1823215567939546, -0.1823215567939546, -0.587786664902119]\n",
      "536 [-0.0953101798043249, -0.0953101798043249, 0.0, -0.0953101798043249, 0.020202707317519254, 0.0408219945202552, 0.010050335853501286]\n",
      "537 [0.0, 0.0, 1.5141277326297755, -0.0953101798043249, 0.9942522733438668, 0.0, 0.22314355131420976, 0.18632957819149334, 0.22314355131420976, 0.0408219945202552]\n",
      "538 [0.37106368139083185, 0.37106368139083185, -0.3364722366212129, -0.0953101798043249, 0.38566248081198456, 0.27443684570176036, 0.18632957819149334, 0.22314355131420976, 0.2613647641344075]\n",
      "539 [0.0, 0.21072103131565253, 0.28768207245178085, 0.06187540371808745, 0.05129329438755048, 0.17435338714477774, 0.10536051565782635, 0.24846135929849955, 0.21072103131565253, 0.10536051565782635, 0.0408219945202552]\n",
      "540 [0.40047756659712525, 0.40047756659712525]\n",
      "541 [0.47803580094299963]\n",
      "542 [0.3566749439387322, 0.3566749439387322]\n",
      "543 []\n",
      "544 [0.3566749439387322]\n",
      "545 [0.342490308946776, 0.3285040669720359]\n",
      "546 []\n",
      "547 []\n",
      "548 [0.5621189181535412, 0.6733445532637655, 0.9416085398584448, 0.9416085398584448, 0.020202707317519254, 0.44628710262841936, 0.37106368139083185, 0.5447271754416722, 0.6348782724359694, 0.37106368139083185]\n",
      "549 []\n",
      "550 [0.9416085398584448]\n",
      "551 []\n",
      "552 []\n",
      "553 [1.1711829815029449]\n",
      "554 []\n",
      "555 [1.5141277326297755]\n",
      "556 [1.2378743560016174]\n",
      "557 []\n",
      "558 []\n",
      "559 []\n",
      "560 []\n",
      "561 []\n",
      "562 []\n",
      "563 [0.9675840262617057, 1.0216512475319812, 0.1508228897345837, 1.7147984280919264, 0.16251892949777474, 0.6931471805599453]\n",
      "564 []\n",
      "565 []\n",
      "566 []\n",
      "567 [0.37106368139083185]\n",
      "568 []\n",
      "569 []\n",
      "570 []\n",
      "571 []\n",
      "572 []\n",
      "573 []\n",
      "574 []\n",
      "575 []\n",
      "576 []\n",
      "577 []\n",
      "578 []\n",
      "579 []\n",
      "580 []\n",
      "581 []\n",
      "582 []\n",
      "583 []\n",
      "584 []\n",
      "585 []\n",
      "586 []\n",
      "587 []\n",
      "588 []\n",
      "589 []\n",
      "590 []\n",
      "591 []\n",
      "592 []\n",
      "593 []\n",
      "594 []\n",
      "595 []\n",
      "596 []\n",
      "597 []\n",
      "598 []\n",
      "599 []\n",
      "600 []\n",
      "601 []\n",
      "602 [1.5606477482646683, 1.6607312068216509, 0.43078291609245417, 0.9162907318741551, 0.47803580094299963, 0.9162907318741551]\n",
      "603 []\n",
      "604 []\n",
      "605 []\n",
      "606 []\n",
      "607 []\n",
      "608 []\n",
      "609 []\n",
      "610 []\n",
      "611 []\n",
      "612 []\n",
      "613 []\n",
      "614 []\n",
      "615 []\n",
      "616 []\n",
      "617 []\n",
      "618 []\n",
      "619 []\n",
      "620 []\n",
      "621 []\n",
      "622 []\n",
      "623 []\n",
      "624 []\n",
      "625 []\n",
      "626 []\n",
      "627 []\n",
      "628 []\n",
      "629 []\n",
      "630 []\n",
      "631 []\n",
      "632 []\n",
      "633 []\n",
      "634 []\n",
      "635 []\n",
      "636 []\n",
      "637 []\n",
      "638 []\n",
      "639 []\n",
      "640 []\n",
      "641 []\n",
      "642 []\n",
      "643 []\n",
      "644 []\n",
      "645 []\n",
      "646 []\n",
      "647 []\n",
      "648 []\n",
      "649 []\n",
      "650 []\n",
      "651 []\n",
      "652 []\n",
      "653 []\n",
      "654 []\n",
      "655 []\n",
      "656 []\n",
      "657 []\n",
      "658 []\n",
      "659 []\n",
      "660 []\n",
      "661 []\n",
      "662 []\n",
      "663 []\n",
      "664 [2.2072749131897207, 1.9661128563728327, 0.5276327420823718, 1.2378743560016174]\n",
      "665 []\n",
      "666 []\n",
      "667 []\n",
      "668 []\n",
      "669 []\n",
      "670 []\n",
      "671 []\n",
      "672 []\n",
      "673 []\n",
      "674 []\n",
      "675 []\n",
      "676 []\n",
      "677 []\n",
      "678 []\n",
      "679 []\n",
      "680 []\n",
      "681 []\n",
      "682 []\n",
      "683 []\n",
      "684 []\n",
      "685 []\n",
      "686 []\n",
      "687 []\n",
      "688 []\n",
      "689 []\n",
      "690 []\n",
      "691 []\n",
      "692 []\n",
      "693 []\n",
      "694 []\n",
      "695 []\n",
      "696 []\n",
      "697 []\n",
      "698 []\n",
      "699 []\n",
      "700 []\n",
      "701 []\n",
      "702 []\n",
      "703 []\n",
      "704 []\n",
      "705 []\n",
      "706 []\n",
      "707 []\n",
      "708 []\n",
      "709 []\n",
      "710 []\n",
      "711 []\n",
      "712 [2.577021938695806, 2.7333680090865, 1.1711829815029449, 0.9942522733438668, 1.6607312068216509]\n",
      "713 []\n",
      "714 []\n",
      "715 []\n",
      "716 []\n",
      "717 []\n",
      "718 []\n",
      "719 []\n",
      "720 []\n",
      "721 []\n",
      "722 []\n",
      "723 []\n",
      "724 []\n",
      "725 []\n",
      "726 []\n",
      "727 []\n",
      "728 []\n",
      "729 []\n",
      "730 []\n",
      "731 []\n",
      "732 []\n",
      "733 []\n",
      "734 []\n",
      "735 []\n",
      "736 []\n",
      "737 []\n",
      "738 []\n",
      "739 []\n",
      "740 []\n",
      "741 []\n",
      "742 []\n",
      "743 []\n",
      "744 []\n",
      "745 []\n",
      "746 []\n",
      "747 []\n",
      "748 []\n",
      "749 []\n",
      "750 []\n",
      "751 []\n",
      "752 []\n",
      "753 []\n",
      "754 []\n",
      "755 []\n",
      "756 []\n",
      "757 [0.8209805520698301, 2.2072749131897207]\n",
      "758 []\n",
      "759 []\n",
      "760 [1.5141277326297755, -8.268731832117737]\n",
      "761 [-8.006367567650246]\n",
      "762 [1.0498221244986776, 0.5276327420823718]\n",
      "763 [-2.4849066497880004]\n",
      "764 [0.9675840262617057, 0.09431067947124121]\n",
      "765 []\n",
      "766 []\n",
      "767 []\n",
      "768 []\n",
      "769 [-1.4586150226995167]\n",
      "770 [-0.7884573603642702, -1.2809338454620642, -1.410986973710262]\n",
      "771 [-1.4350845252893227]\n",
      "772 [-0.2623642644674911]\n",
      "773 [-0.9932517730102834]\n",
      "774 [-1.2237754316221157]\n",
      "775 []\n",
      "776 []\n",
      "777 []\n",
      "778 []\n",
      "779 [-1.4586150226995167, -0.6931471805599453, -0.587786664902119, -0.6931471805599453]\n",
      "780 [-1.3350010667323402]\n",
      "781 []\n",
      "782 [0.44628710262841936, 0.7550225842780328]\n",
      "783 [-0.916290731874155]\n",
      "784 []\n",
      "785 [2.0402208285265546]\n",
      "786 []\n",
      "787 [1.6094379124341003, 0.7765287894989965]\n",
      "788 []\n",
      "789 []\n",
      "790 []\n",
      "791 []\n",
      "792 []\n",
      "793 []\n",
      "794 []\n",
      "795 [-3.332204510175204, -1.8562979903656263, -3.4011973816621555, -2.9444389791664407, -1.4350845252893227, -4.394449154672439, -1.4350845252893227, -2.772588722239781, -2.70805020110221, -2.833213344056216, -2.0281482472922856, -1.5686159179138452, -0.6418538861723948, -2.9444389791664407, -3.2188758248682006, -3.4011973816621555, -3.6109179126442243, -3.2188758248682006, -2.0281482472922856, -2.0281482472922856, -3.044522437723423, -2.0281482472922856, -2.772588722239781]\n",
      "796 [-3.6109179126442243, -3.367295829986474, -3.2188758248682006, -3.367295829986474, -2.890371757896165]\n",
      "797 [-1.4350845252893227, -2.3978952727983707, -1.8405496333974871, -1.7227665977411035, -1.9600947840472698, -2.1041341542702074, -0.9555114450274365, -1.824549292051046, -2.1041341542702074, -2.1162555148025524, -2.4849066497880004, -2.0794415416798357]\n",
      "798 [-2.066862759472976, -2.4849066497880004, -2.4849066497880004, -1.8082887711792655, -2.3978952727983707, -2.639057329615259, -1.4586150226995167]\n",
      "799 [-2.3025850929940455, -1.0647107369924282, -2.5649493574615367, -2.5649493574615367, -2.5649493574615367, -1.6486586255873819, -2.3025850929940455, -2.2925347571405443, -2.5649493574615367, -3.2188758248682006, -2.5649493574615367]\n",
      "800 [-2.2300144001592104, -2.3025850929940455, -2.5649493574615367]\n",
      "801 [-1.8870696490323797, -1.589235205116581, 6.2659013928097425, -2.3025850929940455, -1.410986973710262, -2.772588722239781, 0.5447271754416722, 0.6161861394238168, -2.833213344056216]\n",
      "802 [-2.0149030205422647, -2.174751721484161]\n",
      "803 [-0.8329091229351039, -0.2623642644674911, -1.0647107369924282]\n",
      "804 [-3.1780538303479458, -3.1780538303479458]\n",
      "805 [-2.772588722239781, -2.772588722239781]\n",
      "806 []\n",
      "807 []\n",
      "808 []\n",
      "809 []\n",
      "810 []\n",
      "811 []\n",
      "812 [-1.589235205116581, -2.772588722239781]\n",
      "813 [-2.5649493574615367]\n",
      "814 [-2.151762203259462]\n",
      "815 []\n",
      "816 []\n",
      "817 []\n",
      "818 []\n",
      "819 []\n",
      "820 []\n",
      "821 []\n",
      "822 [-2.186051276738094, 1.8971199848858813, -2.174751721484161]\n",
      "823 []\n",
      "824 []\n",
      "825 []\n",
      "826 []\n",
      "827 []\n",
      "828 []\n",
      "829 [-0.8329091229351039]\n",
      "830 []\n",
      "831 [-1.0647107369924282]\n",
      "832 [-1.1939224684724346]\n",
      "833 [-3.6109179126442243, -3.6635616461296463]\n",
      "834 [-5.19295685089021, -3.871201010907891]\n",
      "835 [-1.9021075263969205]\n",
      "836 [-5.135798437050262]\n",
      "837 [-5.886104031450156]\n",
      "838 []\n",
      "839 []\n",
      "840 []\n",
      "841 []\n",
      "842 []\n",
      "843 []\n",
      "844 [-8.294049640102028, -5.075173815233827]\n",
      "845 []\n",
      "846 [-9.116029692504942]\n",
      "847 [-6.363028103540465]\n",
      "848 [-5.8289456176102075]\n",
      "849 []\n",
      "850 [-6.802394763324311]\n",
      "851 []\n",
      "852 []\n",
      "853 []\n",
      "854 []\n",
      "855 []\n",
      "856 []\n",
      "857 []\n",
      "858 []\n",
      "859 []\n",
      "860 []\n",
      "861 []\n",
      "862 []\n",
      "863 []\n",
      "864 []\n",
      "865 []\n",
      "866 []\n",
      "867 []\n",
      "868 []\n",
      "869 []\n",
      "870 []\n",
      "871 []\n",
      "872 []\n",
      "873 []\n",
      "874 []\n",
      "875 []\n",
      "876 []\n",
      "877 []\n",
      "878 []\n",
      "879 []\n",
      "880 []\n",
      "881 []\n",
      "882 []\n",
      "883 []\n",
      "884 []\n",
      "885 []\n",
      "886 []\n",
      "887 []\n",
      "888 []\n",
      "889 []\n",
      "890 []\n",
      "891 []\n",
      "892 nan\n",
      "893 nan\n",
      "894 [-5.8289456176102075]\n",
      "895 [-7.600902459542082]\n",
      "896 []\n",
      "897 [-11.06663836234181, -11.302204433654575]\n",
      "898 []\n",
      "899 []\n",
      "900 []\n",
      "901 []\n",
      "902 []\n",
      "903 []\n",
      "904 []\n",
      "905 []\n",
      "906 []\n",
      "907 [-1.0647107369924282, -1.0986122886681098, -1.0986122886681098, -1.1314021114911006, -0.916290731874155, -2.4849066497880004, -1.1314021114911006, -1.0986122886681098]\n",
      "908 [-1.1939224684724346, -2.3978952727983707, -1.1939224684724346]\n",
      "909 [-9.740968623038354, -9.740968623038354, -9.680344001221918, -9.680344001221918, -9.680344001221918, -8.45531778769815]\n",
      "910 [-11.502875129116727, -8.389359819906353]\n",
      "911 []\n",
      "912 []\n",
      "913 []\n",
      "914 []\n",
      "915 []\n",
      "916 []\n",
      "917 [6.917805614835639, 6.917805614835639, 6.917805614835639]\n",
      "918 [-3.4657359027997265, -3.4657359027997265, -3.4657359027997265, -3.4657359027997265, -3.4657359027997265, -3.5553480614894135, -3.5263605246161616, -3.970291913552122, -4.59511985013459, -3.4339872044851463, -3.4339872044851463, -3.367295829986474, -4.07753744390572, -3.8066624897703196, -4.941642422609305, 3.1700856606987684, -4.127134385045092]\n",
      "919 [2.0402208285265546, 2.0402208285265546, 2.0402208285265546, 1.9661128563728327, 1.8971199848858813, 2.2072749131897207, 1.8971199848858813, 2.0402208285265546, 1.7719568419318752, 2.645075401940822, 2.120263536200091, 2.120263536200091, 1.3862943611198906, 1.8971199848858813, 4.074541934925921, 1.7719568419318752, 1.8971199848858813, 1.8971199848858813, 1.8971199848858813, 2.322787800311565, 1.8971199848858813]\n",
      "920 [2.312635428847547, 2.312635428847547, 2.0402208285265546, 2.396895772465287, 2.0402208285265546, 2.0402208285265546, 2.0402208285265546, 2.5902671654458267, 2.9565115604007097, 3.6119184129778077, 2.0402208285265546, 2.0402208285265546]\n",
      "921 [2.3538783873815965, 2.3538783873815965, 2.796881414808826, 2.419118909249997, 2.3538783873815965, 2.4534079827286295, 2.7488721956224653, 2.9187712324178623, 2.4534079827286295, 2.4534079827286295]\n",
      "922 [5.132802928070463, 3.4112477175156566, 3.3813947543659757, 2.995732273553991, 2.9759296462578115]\n",
      "923 [2.6882475738060303, 3.2441936328524905, 2.645075401940822, 2.7646205525906042, 2.703062659591171, 2.8473122684357177, 2.703062659591171, 3.123565645063876, 2.703062659591171]\n",
      "924 [3.7722610630529876]\n",
      "925 [3.863232841258714, 3.649658740960655, 3.912023005428146]\n",
      "926 [3.4420193761824107, 3.0159349808715104, 3.079113882493042, 2.8473122684357177, 3.036554268074246, 3.079113882493042, 3.9633162998156966, 3.079113882493042]\n",
      "927 []\n",
      "928 [3.4112477175156566, 3.2968373663379125, 2.8134107167600364, 3.2968373663379125, 3.7722610630529876, 3.2968373663379125]\n",
      "929 [3.863232841258714, 3.863232841258714, 3.9633162998156966, 2.5902671654458267, 3.9633162998156966, -0.6931471805599453, 3.9633162998156966]\n",
      "930 [4.605170185988092, 4.3428059215206005, 2.645075401940822, 4.268697949366879, 4.976233867378923, 4.3428059215206005]\n",
      "931 []\n",
      "932 []\n",
      "933 [5.44914025628262, 5.115995809754082, 1.7719568419318752, 5.2030071867437115]\n",
      "934 nan\n",
      "935 [2.6310891599660815, 2.302585092994046, -0.7884573603642702, 2.513306124309698, 1.7147984280919264, 1.9661128563728327, 2.5902671654458267]\n",
      "936 [3.036554268074246, 2.7488721956224653, 3.1700856606987684]\n",
      "937 []\n",
      "938 [0.6931471805599453, 0.5276327420823718, 0.6931471805599453, 0.6733445532637655]\n",
      "939 []\n",
      "940 [1.9661128563728327, 1.6094379124341003]\n",
      "941 [0.0]\n",
      "942 []\n",
      "943 [2.4304184645039304]\n",
      "944 []\n",
      "945 [2.0402208285265546]\n",
      "946 [2.8473122684357177]\n",
      "947 []\n",
      "948 []\n",
      "949 [0.9675840262617057, 0.9416085398584448, 1.1394342831883646, 1.0498221244986776, 0.8675005677047231, 0.9942522733438668, 1.0216512475319812, 0.9942522733438668, 0.8209805520698301, 1.0216512475319812]\n",
      "950 []\n",
      "951 []\n",
      "952 []\n",
      "953 [0.6161861394238168]\n",
      "954 []\n",
      "955 [-8.268731832117737, -8.242756345714477]\n",
      "956 [-9.852194258148577]\n",
      "957 []\n",
      "958 []\n",
      "959 [-8.318742252692399, -13.102160670086809, -8.318742252692399, -12.468436909997665, -8.1886891244442, -8.006367567650246, -9.546812608597396]\n",
      "960 [-5.703782474656201]\n",
      "961 [1.3093333199837622, 1.1086626245216111, 1.2729656758128876, 1.3470736479666092, 1.2729656758128876, 1.203972804325936, 1.2378743560016174, 1.3470736479666092, 1.4271163556401458, 1.3470736479666092, 1.4271163556401458, 1.4271163556401458, 2.302585092994046, 6.969630682700225, 0.6348782724359694, 1.3093333199837622, 1.3093333199837622, 1.1394342831883646, 1.0498221244986776, 2.120263536200091, 1.9661128563728327, 1.3862943611198906, 1.1394342831883646, 1.8971199848858813, 1.3862943611198906, 1.3862943611198906, 1.1394342831883646, 1.3862943611198906, 1.1711829815029449, 1.2729656758128876, 3.473768074496991, 1.203972804325936, 1.5141277326297755, 3.506557897319982, 1.203972804325936, 1.3093333199837622, 1.3862943611198906, 1.7147984280919264, 1.469675970058942, 1.3862943611198906]\n",
      "962 [1.1711829815029449]\n",
      "963 [-4.343805421853684]\n",
      "964 [1.7147984280919264, 1.7147984280919264, 1.6607312068216509, 1.7147984280919264, 1.6094379124341003, 2.302585092994046, 2.3538783873815965, 1.5606477482646683, 1.8971199848858813, 3.6119184129778077, 1.7719568419318752, 1.8971199848858813, 2.2072749131897207, 1.83258146374831, 1.6607312068216509, 1.9661128563728327, 1.6607312068216509, 2.6882475738060303, 2.0402208285265546, 1.7147984280919264, 1.7719568419318752, 1.9661128563728327, 2.302585092994046, 2.322787800311565, 1.7147984280919264, 2.2072749131897207, 1.6607312068216509, 1.5606477482646683, 2.645075401940822, 2.645075401940822, 1.469675970058942, 0.8915981192837835, 1.6607312068216509, 2.302585092994046, 1.8971199848858813, 1.1711829815029449, 1.5606477482646683]\n",
      "965 [0.9942522733438668]\n",
      "966 [1.83258146374831, 2.302585092994046, 2.4534079827286295, 2.302585092994046, 2.2072749131897207, 2.120263536200091, 2.407945608651872, 2.7488721956224653, 1.7719568419318752, 2.2072749131897207, 1.83258146374831, 2.385966701933097, 2.396895772465287, 1.7719568419318752, 1.83258146374831, 2.0402208285265546, 1.8971199848858813, 1.1711829815029449]\n",
      "967 [1.83258146374831, 2.659260036932778, 9.24079957946089, 1.6094379124341003, 2.2072749131897207, 2.0402208285265546, 2.120263536200091, 2.0402208285265546]\n",
      "968 []\n",
      "969 [2.2072749131897207, 2.3330443004787544]\n",
      "970 [0.19845093872383823, -0.0953101798043249]\n",
      "971 [1.8971199848858813, 2.5383074265151158, 2.2072749131897207, 2.4534079827286295, 3.146555163288575, 2.302585092994046, 2.120263536200091, 2.302585092994046]\n",
      "972 [1.7719568419318752]\n",
      "973 [2.5257286443082556]\n",
      "974 [2.3434070875143007]\n",
      "975 [3.2441936328524905, 2.302585092994046, 3.2441936328524905, 3.146555163288575, 3.816712825623821, 2.7333680090865, 3.473768074496991, 2.2072749131897207, 2.6310891599660815, 1.203972804325936, 2.659260036932778]\n",
      "976 [2.7488721956224653]\n",
      "977 [2.7488721956224653]\n",
      "978 [0.19845093872383823, -0.4700036292457356]\n",
      "979 [2.8302178350764176, 2.6882475738060303, 2.7806208939370456, 2.8473122684357177, 3.2968373663379125, 2.6882475738060303, 1.0498221244986776, 2.6882475738060303, 2.5902671654458267, 2.6736487743848776, 2.2072749131897207]\n",
      "980 [3.7297014486341915]\n",
      "981 [3.7722610630529876, 2.882403588246988]\n",
      "982 [3.4420193761824107]\n",
      "983 [3.4112477175156566]\n",
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      "985 [3.1941832122778293]\n",
      "986 [3.2968373663379125]\n",
      "987 [3.2968373663379125]\n",
      "988 [3.3813947543659757]\n",
      "989 [3.101092789211817]\n",
      "990 [3.146555163288575]\n",
      "991 [2.900422093749666]\n",
      "992 [2.900422093749666]\n",
      "993 [3.575550768806933]\n",
      "994 []\n",
      "995 nan\n",
      "996 nan\n",
      "997 []\n",
      "998 [2.9565115604007097, 2.9565115604007097, 1.8971199848858813, 2.9565115604007097]\n",
      "999 []\n",
      "1000 []\n",
      "1001 []\n",
      "1002 []\n",
      "1003 [3.1941832122778293, 3.6119184129778077, 3.540459448995663, 3.6119184129778077]\n",
      "1004 [3.3813947543659757, 3.3524072174927233]\n",
      "1005 [2.385966701933097]\n",
      "1006 []\n",
      "1007 [4.268697949366879, 3.863232841258714]\n",
      "1008 [4.135166556742356, 5.149897361429764, 4.199705077879927]\n",
      "1009 []\n",
      "1010 [6.165817934252759]\n",
      "1011 [7.308232845579262]\n",
      "1012 [8.468403027246806]\n",
      "1013 [9.826526511399999]\n",
      "1014 [10.982297213908058]\n",
      "1015 [12.454534004828673]\n",
      "1016 [2.8647040111475865]\n",
      "1017 []\n",
      "1018 [1.3470736479666092, 0.9162907318741551, 1.5606477482646683, 0.843970070294529]\n",
      "1019 []\n",
      "1020 [-0.0953101798043249, 0.030459207484708654, 0.030459207484708654, 0.07257069283483517, -0.0953101798043249, 0.07257069283483517, 0.08338160893905121]\n",
      "1021 [-0.8329091229351039]\n",
      "1022 []\n",
      "1023 []\n",
      "1024 [-0.0953101798043249]\n",
      "1025 []\n",
      "1026 [0.7133498878774646]\n",
      "1027 []\n",
      "1028 [-0.5306282510621704, -0.587786664902119]\n",
      "1029 []\n",
      "1030 []\n",
      "1031 []\n",
      "1032 []\n",
      "1033 []\n",
      "1034 []\n",
      "1035 []\n",
      "1036 []\n",
      "1037 []\n",
      "1038 []\n",
      "1039 []\n",
      "1040 []\n",
      "1041 []\n",
      "1042 []\n",
      "1043 []\n",
      "1044 [0.3147107448397002, 0.5798184952529422, 0.5798184952529422, 0.0, 0.9942522733438668, 0.3147107448397002, 0.5621189181535412, -0.6418538861723948, -0.6418538861723948]\n",
      "1045 [-0.5306282510621704]\n",
      "1046 []\n",
      "1047 []\n",
      "1048 []\n",
      "1049 []\n",
      "1050 []\n",
      "1051 []\n",
      "1052 []\n",
      "1053 []\n",
      "1054 [-4.477336814478207, -4.477336814478207, -4.204692619390966, -4.477336814478207, -3.9889840465642745, -3.9889840465642745, -4.867534450455582, -4.31748811353631, -4.07753744390572, -3.9318256327243257, -3.9318256327243257, -3.970291913552122, -3.6109179126442243, -3.5553480614894135, -2.5649493574615367, -2.186051276738094]\n",
      "1055 [-3.6888794541139363, -3.6888794541139363, -3.828641396489095, -2.639057329615259, -3.6888794541139363, -3.9889840465642745, -3.9889840465642745, -4.5217885770490405, -2.272125885509337, -4.59511985013459, -3.9318256327243257, -3.951243718581427, -4.442651256490317, -2.1041341542702074, -3.4965075614664802, -3.4965075614664802]\n",
      "1056 [-2.70805020110221, -4.02535169073515, -4.007333185232471, -4.110873864173311, -3.0910424533583156, -3.0910424533583156, -3.0910424533583156]\n",
      "1057 [-2.272125885509337, -3.8501476017100584, -3.8066624897703196, -2.890371757896165, -2.890371757896165, -2.890371757896165]\n",
      "1058 [-2.2617630984737906, -2.3978952727983707, -2.3978952727983707, -4.02535169073515]\n",
      "1059 [-3.1354942159291497, -2.4849066497880004, -3.1354942159291497, -3.044522437723423, -2.5649493574615367]\n",
      "1060 []\n",
      "1061 [-2.3978952727983707, -2.4849066497880004, -2.4849066497880004, -2.4849066497880004, -2.4849066497880004]\n",
      "1062 [-1.252762968495368, -1.252762968495368]\n",
      "1063 [-2.5649493574615367, -2.0149030205422647, -2.5649493574615367, -2.5649493574615367, -2.70805020110221]\n",
      "1064 []\n",
      "1065 []\n",
      "1066 [-2.5649493574615367]\n",
      "1067 []\n",
      "1068 []\n",
      "1069 [-2.3978952727983707]\n",
      "1070 []\n",
      "1071 [-1.9315214116032136]\n",
      "1072 [-1.8718021769015913]\n",
      "1073 []\n",
      "1074 []\n",
      "1075 []\n",
      "1076 []\n",
      "1077 [-3.1780538303479458]\n",
      "1078 []\n",
      "1079 []\n",
      "1080 [-3.2188758248682006]\n",
      "1081 [-5.66988092298052, -4.941642422609305, -4.941642422609305, -5.480638923341991]\n",
      "1082 []\n",
      "1083 []\n",
      "1084 []\n",
      "1085 []\n",
      "1086 []\n",
      "1087 []\n",
      "1088 []\n",
      "1089 []\n",
      "1090 []\n",
      "1091 []\n",
      "1092 []\n",
      "1093 []\n",
      "1094 []\n",
      "1095 []\n",
      "1096 []\n",
      "1097 []\n",
      "1098 []\n",
      "1099 []\n",
      "1100 []\n",
      "1101 []\n",
      "1102 []\n",
      "1103 []\n",
      "1104 [-11.141861783579396]\n",
      "1105 []\n",
      "1106 []\n",
      "1107 [-16.759949537130716]\n",
      "1108 [-12.100712129872347]\n",
      "1109 []\n",
      "1110 []\n",
      "1111 []\n",
      "1112 []\n",
      "1113 []\n",
      "1114 [-3.367295829986474]\n",
      "1115 [-2.1162555148025524, -1.9878743481543455, -3.1780538303479458, -2.1162555148025524, -1.8718021769015913]\n",
      "1116 []\n",
      "1117 []\n",
      "1118 []\n",
      "1119 [3.1941832122778293, 3.1941832122778293, 3.1941832122778293, 3.2441936328524905, 3.123565645063876, 3.123565645063876, 3.123565645063876]\n",
      "1120 [3.3813947543659757, 3.3813947543659757, 6.2659013928097425, 6.571283042360924, 3.473768074496991]\n",
      "1121 [3.649658740960655, 3.649658740960655, 3.6119184129778077]\n",
      "1122 [4.422848629194137]\n",
      "1123 [4.074541934925921]\n",
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      "1125 []\n",
      "1126 [4.199705077879927]\n",
      "1127 []\n",
      "1128 [2.513306124309698, 2.120263536200091, 2.7181005369557116, 2.563949857128453, 2.4534079827286295, 2.2072749131897207, 2.5257286443082556]\n",
      "1129 [2.8302178350764176, 2.7806208939370456, 2.9759296462578115, 2.8302178350764176, 3.123565645063876, 3.146555163288575, 2.8473122684357177, 2.8647040111475865, 2.603690185777967, 3.0576076772720784, 2.4304184645039304, 2.8473122684357177]\n",
      "1130 [2.645075401940822]\n",
      "1131 [3.101092789211817, 3.101092789211817, 3.123565645063876, 3.101092789211817]\n",
      "1132 []\n",
      "1133 [3.540459448995663, 3.3524072174927233]\n",
      "1134 []\n",
      "1135 []\n",
      "1136 []\n",
      "1137 [3.7297014486341915, 3.3524072174927233, 3.863232841258714, 3.7722610630529876, 3.3524072174927233, 3.3524072174927233, 3.863232841258714, 3.3524072174927233]\n",
      "1138 []\n",
      "1139 []\n",
      "1140 [3.816712825623821]\n",
      "1141 [3.3813947543659757, 3.575550768806933, 3.575550768806933]\n",
      "1142 []\n",
      "1143 []\n",
      "1144 [3.7297014486341915, 4.074541934925921]\n",
      "1145 [4.199705077879927, 4.017383521085972]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1146 []\n",
      "1147 []\n",
      "1148 []\n",
      "1149 []\n",
      "1150 []\n",
      "1151 []\n",
      "1152 []\n",
      "1153 []\n",
      "1154 [-0.40546510810816444]\n",
      "1155 [-0.587786664902119]\n",
      "1156 []\n",
      "1157 []\n",
      "1158 []\n",
      "1159 []\n",
      "1160 []\n",
      "1161 [2.8647040111475865, 2.8473122684357177, 2.8647040111475865]\n",
      "1162 []\n",
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      "1164 [3.6888794541139363]\n",
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      "1166 []\n",
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      "1168 []\n",
      "1169 []\n",
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      "1173 []\n",
      "1174 [4.605170185988092, 4.961845129926823]\n",
      "1175 []\n",
      "1176 []\n",
      "1177 nan\n",
      "1178 []\n",
      "1179 []\n",
      "1180 [3.473768074496991, 3.473768074496991]\n",
      "1181 [3.6119184129778077]\n",
      "1182 [4.721704002244043, 3.6119184129778077]\n",
      "1183 []\n",
      "1184 []\n",
      "1185 [3.9633162998156966, 3.6119184129778077, 3.6119184129778077]\n",
      "1186 [4.268697949366879, 4.017383521085972]\n",
      "1187 []\n",
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      "1189 [4.615220521841593, 4.3428059215206005]\n",
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      "1191 []\n",
      "1192 []\n",
      "1193 []\n",
      "1194 []\n",
      "1195 []\n",
      "1196 [4.509860006183766]\n",
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      "1198 []\n",
      "1199 []\n",
      "1200 []\n",
      "1201 []\n",
      "1202 []\n",
      "1203 []\n",
      "1204 []\n",
      "1205 []\n",
      "1206 []\n",
      "1207 []\n",
      "1208 []\n",
      "1209 []\n",
      "1210 []\n",
      "1211 []\n",
      "1212 []\n",
      "1213 []\n",
      "1214 []\n",
      "1215 []\n",
      "1216 [5.521460917862246]\n",
      "1217 []\n",
      "1218 []\n",
      "1219 []\n",
      "1220 []\n",
      "1221 []\n",
      "1222 []\n",
      "1223 []\n",
      "1224 []\n",
      "1225 []\n",
      "1226 []\n",
      "1227 [4.135166556742356]\n",
      "1228 []\n",
      "1229 []\n",
      "1230 []\n",
      "1231 []\n",
      "1232 []\n",
      "1233 []\n",
      "1234 [3.146555163288575]\n",
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      "1238 []\n",
      "1239 [1.1711829815029449, 0.5798184952529422]\n",
      "1240 [1.6607312068216509, 1.6607312068216509]\n",
      "1241 []\n",
      "1242 []\n",
      "1243 []\n",
      "1244 []\n",
      "1245 []\n",
      "1246 []\n",
      "1247 [-3.367295829986474, -3.4011973816621555, -3.1354942159291497, -3.912023005428146]\n",
      "1248 []\n",
      "1249 []\n",
      "1250 [-2.4849066497880004, -2.4849066497880004, 1.5606477482646683, 0.5447271754416722]\n",
      "1251 []\n",
      "1252 []\n",
      "1253 []\n",
      "1254 [-2.2300144001592104, -1.7047480922384253, 1.83258146374831, -3.5263605246161616]\n",
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      "1313 [-3.1354942159291497]\n",
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      "1323 [4.62537289330561, 4.615220521841593]\n",
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      "1325 [5.298317366548036, 4.509860006183766, 2.3538783873815965, 4.509860006183766, 4.961845129926823, 5.06720564558465, 4.853631545286591, 4.866534950122499, 5.115995809754082]\n",
      "1326 [4.3428059215206005]\n",
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      "1329 [7.523941418405954]\n",
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      "1332 [4.074541934925921, 3.4420193761824107, 4.509860006183766, 4.509860006183766, 4.422848629194137, 4.268697949366879, 4.933674252960127, 4.074541934925921, 3.7722610630529876, 4.135166556742356]\n",
      "1333 [4.866534950122499]\n",
      "1334 [5.051457288616511]\n",
      "1335 [5.06720564558465, 5.426150738057921, 5.099466507802871, 5.472670753692815, 5.599422459331958]\n",
      "1336 [4.755993075722675, 5.259096653394756, 4.605170185988092, 4.961845129926823, 5.298317366548036]\n",
      "1337 [5.809142990314028, 5.843044541989709, 6.119297918617867, 6.2659013928097425, 5.403677882205863, 5.843044541989709]\n",
      "1338 [5.546778725846536, 5.44914025628262, 5.360192770266124, 5.339139361068292, 5.472670753692815, 5.426150738057921, 5.8781358618009785, 5.1672891041416324, 6.917805614835639]\n",
      "1339 []\n",
      "1340 [6.119297918617867, 6.6453910145146455, 6.437751649736401, 6.437751649736401]\n",
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      "1355 [-1.252762968495368, -2.5649493574615367, -0.9932517730102834]\n",
      "1356 [-1.5686159179138452, -2.3978952727983707]\n",
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      "1364 [3.540459448995663, 3.649658740960655, 3.4420193761824107, 6.074846156047033, 2.6736487743848776, 3.6888794541139363]\n",
      "1365 [4.074541934925921, 4.074541934925921]\n",
      "1366 nan\n",
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      "1383 [2.8473122684357177]\n",
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      "1389 [1.5141277326297755, 1.9661128563728327]\n",
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      "1393 [2.5383074265151158]\n",
      "1394 nan\n",
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      "1398 [-0.8329091229351039, -0.3364722366212129, -0.7419373447293773, -0.3364722366212129, -0.7884573603642702, -0.6931471805599453, -0.7884573603642702, -0.3364722366212129]\n",
      "1399 [-1.0296194171811581]\n",
      "1400 [-4.941642422609305]\n",
      "1401 [2.8302178350764176, 2.882403588246988, 2.120263536200091]\n",
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      "1418 [-0.1823215567939546]\n",
      "1419 [-4.700480365792417, -4.700480365792417]\n",
      "1420 [-5.634789603169249, -5.634789603169249]\n",
      "1421 [-6.016157159698353, -6.897704943128636]\n",
      "1422 [-5.768320995793772, -3.5263605246161616, -5.91350300563827]\n",
      "1423 [-8.039157390473237, -8.039157390473237, -8.006367567650246, -8.039157390473237, -8.039157390473237, -8.039157390473237]\n",
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      "1430 [-1.4816045409242156, 8.421883011611913, -2.639057329615259]\n",
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      "1545 [-5.0106352940962555]\n",
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      "1588 [-23.85876005287556]\n",
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      "1625 [1.0498221244986776, 0.1165338162559514, 0.1165338162559514, 0.1278333715098848, -0.3364722366212129]\n",
      "1626 [1.0498221244986776, 0.22314355131420976, 0.010050335853501286, 0.010050335853501286, 0.22314355131420976]\n",
      "1627 []\n",
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      "1632 [0.6931471805599453, 0.4155154439616658, 0.24846135929849955, 0.24846135929849955, 0.40047756659712525]\n",
      "1633 [1.5141277326297755]\n",
      "1634 []\n",
      "1635 [0.5798184952529422, 0.6539264674066639, 0.5798184952529422, 0.43078291609245417, 0.4155154439616658, 0.6539264674066639]\n",
      "1636 [0.9162907318741551, 2.7333680090865]\n",
      "1637 [0.3285040669720359]\n",
      "1638 [1.2729656758128876]\n",
      "1639 []\n",
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      "1644 [0.9162907318741551, 1.1711829815029449, 0.9162907318741551, 0.9162907318741551]\n",
      "1645 []\n",
      "1646 [1.1394342831883646, 0.9942522733438668, 1.1394342831883646]\n",
      "1647 []\n",
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      "1650 [1.4271163556401458, 1.4271163556401458]\n",
      "1651 [1.6607312068216509, 1.6607312068216509]\n",
      "1652 []\n",
      "1653 [2.407945608651872]\n",
      "1654 [1.203972804325936, 0.5798184952529422, 0.5798184952529422, 0.5621189181535412]\n",
      "1655 [0.9416085398584448, -0.2623642644674911, 0.9675840262617057, 1.8971199848858813, 0.9416085398584448]\n",
      "1656 [1.6607312068216509, 1.6607312068216509]\n",
      "1657 []\n",
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      "1659 [2.385966701933097]\n",
      "1660 [3.649658740960655]\n",
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      "1662 [0.0, 2.2072749131897207, 2.3330443004787544]\n",
      "1663 nan\n",
      "1664 nan\n",
      "1665 []\n",
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      "1667 [2.577021938695806, 2.3538783873815965, 1.8971199848858813, 2.407945608651872]\n",
      "1668 [2.7181005369557116, 2.385966701933097]\n",
      "1669 [0.9162907318741551]\n",
      "1670 [-1.3862943611198906]\n",
      "1671 [-8.66561319653451]\n",
      "1672 [0.6161861394238168]\n",
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      "1675 [-0.8754687373538999, 0.05129329438755048]\n",
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      "1677 nan\n",
      "1678 [0.8675005677047231]\n",
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      "1680 [1.8971199848858813]\n",
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      "1685 [-1.6486586255873819, -0.1823215567939546, -1.6094379124341003, -0.0953101798043249, 9.552830680922959, 2.501036031717884, 2.501036031717884, -1.4586150226995167]\n",
      "1686 [-1.6094379124341003, -1.5260563034950492]\n",
      "1687 [-1.7749523509116738]\n",
      "1688 [-2.5649493574615367, -1.4816045409242156, -1.6094379124341003]\n",
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      "1692 [-1.667706820558076]\n",
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      "1696 nan\n",
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      "1720 nan\n",
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      "1724 [-5.075173815233827, -4.477336814478207]\n",
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      "1731 [-1.252762968495368]\n",
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      "1767 [-0.4700036292457356]\n",
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      "1770 [-1.0296194171811581]\n",
      "1771 [1.4271163556401458]\n",
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      "1783 [0.5978370007556204]\n",
      "1784 []\n",
      "1785 [-0.0953101798043249, 3.079113882493042, 0.5978370007556204, 0.19845093872383823, -0.0953101798043249, 0.342490308946776, -0.0953101798043249, -0.0953101798043249, 0.1165338162559514, -0.0953101798043249]\n",
      "1786 [-1.4350845252893227]\n",
      "1787 [0.010050335853501286, 0.010050335853501286, 1.0788096613719298, 0.010050335853501286]\n",
      "1788 [0.8675005677047231, -0.2623642644674911, -0.2623642644674911, 0.6161861394238168, -0.2623642644674911]\n",
      "1789 [-0.5306282510621704, -0.5306282510621704, -0.4700036292457356, -0.3364722366212129]\n",
      "1790 []\n",
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      "1792 [0.5108256237659906, 0.5108256237659906]\n",
      "1793 [0.05129329438755048, 0.05129329438755048]\n",
      "1794 [-0.1823215567939546, -0.1823215567939546]\n",
      "1795 [-0.3364722366212129, -0.3364722366212129, -0.3364722366212129]\n",
      "1796 [0.010050335853501286, -0.40546510810816444, -0.40546510810816444, -0.40546510810816444]\n",
      "1797 [-0.0953101798043249, -0.0953101798043249]\n",
      "1798 [0.4155154439616658, 0.05129329438755048, 0.06187540371808745, 0.05129329438755048]\n",
      "1799 [-0.9932517730102834, -0.9932517730102834]\n",
      "1800 [-0.3364722366212129, -0.3364722366212129]\n",
      "1801 []\n",
      "1802 [-0.0953101798043249]\n",
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      "1809 [-3.58351893845611]\n",
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      "1811 [-2.70805020110221]\n",
      "1812 [-1.5040773967762742]\n",
      "1813 [-1.3862943611198906]\n",
      "1814 [-1.9600947840472698]\n",
      "1815 [0.020202707317519254]\n",
      "1816 [-0.6931471805599453]\n",
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      "1822 [0.21072103131565253]\n",
      "1823 [-1.8562979903656263, -3.6109179126442243, -3.6888794541139363]\n",
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      "1832 [-4.532599493153256, 2.7806208939370456]\n",
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      "1851 [1.7719568419318752, 2.2072749131897207, 2.5902671654458267, 2.120263536200091, 2.385966701933097, 2.603690185777967, 2.2072749131897207]\n",
      "1852 [0.6539264674066639, 0.6539264674066639, 0.6931471805599453, 0.6733445532637655, 0.7550225842780328, 0.5108256237659906, 0.6539264674066639, 0.7133498878774646, 0.6348782724359694, 0.7765287894989965, 0.7339691750802005, 0.6348782724359694, 1.2378743560016174, 1.2378743560016174, 1.0216512475319812, 0.7133498878774646, 1.2378743560016174]\n",
      "1853 [0.843970070294529, 1.1086626245216111, 1.3862943611198906, 1.6607312068216509, 1.3470736479666092, 1.7719568419318752, 1.3470736479666092, 1.3093333199837622]\n",
      "1854 [1.3093333199837622, 2.0402208285265546, 1.6607312068216509, 1.9661128563728327, 1.6607312068216509, 1.6607312068216509, 1.6607312068216509]\n",
      "1855 [2.364460496712133]\n",
      "1856 [1.9661128563728327, 1.8971199848858813]\n",
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      "1864 [6.319968614080018]\n",
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      "1866 [2.120263536200091, 2.2072749131897207, 2.2072749131897207, 2.2072749131897207, 2.407945608651872]\n",
      "1867 [2.9187712324178623]\n",
      "1868 [1.2378743560016174, 0.6931471805599453, 4.017383521085972, 0.8915981192837835]\n",
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      "1877 [3.540459448995663]\n",
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      "1882 [-11.002099841204238]\n",
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      "1887 [-8.575462099540212]\n",
      "1888 [-7.313220387090301]\n",
      "1889 [-1.8082887711792655, -1.6486586255873819, 1.203972804325936, 1.203972804325936]\n",
      "1890 [-5.247024072160486]\n",
      "1891 [-5.247024072160486]\n",
      "1892 [2.4534079827286295]\n",
      "1893 [1.3470736479666092]\n",
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      "1897 [-5.075173815233827, -5.393627546352362]\n",
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      "1920 [-0.5306282510621704]\n",
      "1921 [-0.6931471805599453]\n",
      "1922 [0.010050335853501286]\n",
      "1923 [-3.7612001156935624]\n",
      "1924 [-3.5553480614894135]\n",
      "1925 [-5.247024072160486]\n",
      "1926 []\n",
      "1927 [-7.901007051992421]\n",
      "1928 [-0.1823215567939546]\n",
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      "1946 [-10.757902880692196, -10.596634733096073]\n",
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      "1948 []\n",
      "1949 [-2.4849066497880004]\n",
      "1950 [-4.499809670330265]\n",
      "1951 [-5.0106352940962555, -4.787491742782046]\n",
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      "1953 [-13.652991628466498]\n",
      "1954 [0.23572233352106978]\n",
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      "1958 [0.3285040669720359]\n",
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      "1973 []\n",
      "1974 []\n",
      "1975 [-8.268731832117737]\n",
      "1976 [-13.415032991367148]\n",
      "1977 [-6.063785208687608]\n",
      "1978 []\n",
      "1979 [-4.51085950651685]\n",
      "1980 []\n",
      "1981 []\n",
      "1982 []\n",
      "1983 []\n",
      "1984 []\n",
      "1985 []\n",
      "1986 []\n",
      "1987 []\n",
      "1988 []\n",
      "1989 []\n",
      "1990 [4.199705077879927]\n",
      "1991 [-4.59511985013459, -8.1886891244442, -7.740664401917241, -8.160518247477505]\n",
      "1992 []\n",
      "1993 [-4.59511985013459]\n",
      "1994 [-5.736572297479192]\n",
      "1995 [-5.0106352940962555]\n",
      "1996 []\n",
      "1997 []\n",
      "1998 []\n",
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      "2010 []\n",
      "2011 []\n",
      "2012 [-4.204692619390966]\n",
      "2013 []\n",
      "2014 []\n",
      "2015 []\n",
      "2016 []\n",
      "2017 [-17.840862248699423]\n",
      "2018 []\n",
      "2019 []\n",
      "2020 []\n",
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      "2022 [-9.305650551780507]\n",
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      "2024 [-6.907755278982137]\n",
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      "2066 [-5.966146739123692]\n",
      "2067 [-5.0106352940962555, -5.247024072160486]\n",
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      "2070 []\n",
      "2071 [0.40047756659712525]\n",
      "2072 [1.7719568419318752, 1.6094379124341003]\n",
      "2073 [-2.3978952727983707]\n",
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      "2077 nan\n",
      "2078 [-7.649692623711514, -8.039157390473237]\n",
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      "2081 [-8.732304571033183]\n",
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      "2084 [-4.174387269895637]\n",
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      "2092 [-5.075173815233827]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2093 [-6.13122648948314]\n",
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      "2207 [3.912023005428146, 3.912023005428146, 3.912023005428146, 3.649658740960655]\n",
      "2208 [4.135166556742356, 4.135166556742356, 4.135166556742356]\n",
      "2209 [4.509860006183766, 4.509860006183766, 4.710530701645918, 4.9062752787720125, 4.509860006183766]\n",
      "2210 [4.853631545286591, 4.853631545286591, 5.0206856299497575, 5.2030071867437115, 4.853631545286591]\n",
      "2211 [4.605170185988092, 4.605170185988092, 4.733003557497976, 5.06720564558465, 4.605170185988092, 4.605170185988092]\n",
      "2212 [5.051457288616511, 5.051457288616511, 5.051457288616511, 5.426150738057921, 5.051457288616511, 5.06720564558465]\n",
      "2213 [4.961845129926823]\n",
      "2214 [5.0206856299497575, 4.422848629194137]\n",
      "2215 [5.599422459331958, 5.599422459331958, 5.626821433520073]\n",
      "2216 [5.572754212249797]\n",
      "2217 [5.298317366548036]\n",
      "2218 []\n",
      "2219 [4.879607031689852]\n",
      "2220 [-5.966146739123692, -5.966146739123692, -5.940171252720432, -5.966146739123692]\n",
      "2221 [-4.189654742026425, -4.189654742026425, -4.700480365792417, -4.189654742026425, -4.276666119016055]\n",
      "2222 [-4.276666119016055, -4.276666119016055, -3.784189633918261, -4.189654742026425, -4.276666119016055]\n",
      "2223 [-4.48863636973214, -4.04305126783455]\n",
      "2224 [-4.477336814478207, -4.07753744390572]\n",
      "2225 [-4.605170185988091]\n",
      "2226 [-4.941642422609305]\n",
      "2227 [-5.66988092298052]\n",
      "2228 [-4.867534450455582]\n",
      "2229 [-5.298317366548036]\n",
      "2230 [-5.886104031450156]\n",
      "2231 [-2.3025850929940455, -2.3025850929940455, -2.3025850929940455]\n",
      "2232 [-1.8405496333974871, -1.8405496333974871, 0.24846135929849955, -1.8405496333974871]\n",
      "2233 [-0.5306282510621704, -0.5306282510621704, 1.1394342831883646, -0.5306282510621704]\n",
      "2234 [-0.2623642644674911]\n",
      "2235 []\n",
      "2236 [1.5606477482646683]\n",
      "2237 [0.5621189181535412]\n",
      "2238 [-0.4700036292457356]\n",
      "2239 [2.120263536200091]\n",
      "2240 [2.0402208285265546]\n",
      "2241 [0.9416085398584448]\n",
      "2242 [-0.1823215567939546]\n",
      "2243 [1.5141277326297755]\n",
      "2244 [1.9661128563728327]\n",
      "2245 [2.3434070875143007]\n",
      "2246 [1.3093333199837622]\n",
      "2247 [-0.40546510810816444]\n",
      "2248 [1.1711829815029449]\n",
      "2249 [-0.2623642644674911]\n",
      "2250 [0.6539264674066639]\n",
      "2251 [-1.2237754316221157]\n",
      "2252 [0.38566248081198456]\n",
      "2253 [-0.0953101798043249]\n",
      "2254 [0.1278333715098848]\n",
      "2255 [2.9565115604007097]\n",
      "2256 [0.24846135929849955]\n",
      "2257 [3.912023005428146]\n",
      "2258 [0.843970070294529]\n",
      "2259 []\n",
      "2260 [3.540459448995663, 3.575550768806933, 3.575550768806933, 3.540459448995663, 3.2188758248682006, 3.575550768806933, 3.0159349808715104, 3.324236340526027, 3.540459448995663, 3.324236340526027]\n",
      "2261 [3.540459448995663]\n",
      "2262 [3.7722610630529876]\n",
      "2263 [4.074541934925921]\n",
      "2264 [4.615220521841593]\n",
      "2265 [1.5606477482646683]\n",
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      "2271 [-8.242756345714477]\n",
      "2272 [-9.392661928770137]\n",
      "2273 []\n",
      "2274 [-9.305650551780507]\n",
      "2275 []\n",
      "2276 [1.0788096613719298, 1.0788096613719298, 1.0498221244986776, 1.0216512475319812, 0.7985076962177716, 1.0498221244986776, 3.3813947543659757, 3.324236340526027, 1.0216512475319812]\n",
      "2277 [0.7339691750802005]\n",
      "2278 [1.5606477482646683, 1.5606477482646683, 1.5141277326297755, -0.3364722366212129, 1.5606477482646683, 1.5606477482646683]\n",
      "2279 [2.0402208285265546, 2.0402208285265546, 2.0402208285265546, 1.83258146374831, 2.2072749131897207]\n",
      "2280 [2.488914671185539, 2.488914671185539, 2.4769384801388235, 2.2072749131897207, 2.5257286443082556]\n",
      "2281 [2.5902671654458267]\n",
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      "2296 []\n",
      "2297 [0.44628710262841936, 1.9661128563728327, 3.7722610630529876, -0.1823215567939546, 1.9661128563728327, 0.8915981192837835, 0.7550225842780328, 0.8675005677047231, 0.8915981192837835, 0.28768207245178085, 0.28768207245178085, 0.8915981192837835, 0.8675005677047231]\n",
      "2298 [0.16251892949777474]\n",
      "2299 [0.23572233352106978, 2.563949857128453, 1.7719568419318752]\n",
      "2300 [-0.0953101798043249, 1.2729656758128876, 1.9661128563728327, 1.9661128563728327]\n",
      "2301 [-0.587786664902119, 1.83258146374831]\n",
      "2302 []\n",
      "2303 [-5.298317366548036]\n",
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      "2306 [-5.135798437050262, -4.605170185988091]\n",
      "2307 [-7.090076835776092, -7.090076835776092]\n",
      "2308 [-9.0595174822416, -9.546812608597396]\n",
      "2309 []\n",
      "2310 []\n",
      "2311 [-5.19295685089021, 1.5606477482646683, -0.7884573603642702, 3.473768074496991]\n",
      "2312 []\n",
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      "2314 []\n",
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      "2732 []\n",
      "2733 [2.659260036932778, 2.5902671654458267, 2.995732273553991, 3.4112477175156566, 3.3524072174927233, 2.302585092994046, 2.995732273553991, 2.995732273553991, 3.4112477175156566, 2.6882475738060303]\n",
      "2734 [3.1700856606987684, 3.1941832122778293, 4.422848629194137]\n",
      "2735 [3.4112477175156566, 3.506557897319982]\n",
      "2736 [3.2441936328524905, 3.2441936328524905, 3.649658740960655, 3.4112477175156566, 3.0159349808715104, 4.615220521841593]\n",
      "2737 [3.4112477175156566, 3.146555163288575, 3.4112477175156566]\n",
      "2738 [4.422848629194137]\n",
      "2739 []\n",
      "2740 [3.3813947543659757, 2.995732273553991]\n",
      "2741 []\n",
      "2742 [3.4112477175156566, 3.101092789211817, 3.473768074496991]\n",
      "2743 [3.4112477175156566, 3.7297014486341915]\n",
      "2744 [3.3524072174927233, 3.506557897319982, 3.506557897319982, 3.540459448995663]\n",
      "2745 [3.3524072174927233]\n",
      "2746 [3.506557897319982, 3.4112477175156566, 3.7722610630529876, 4.268697949366879, 4.017383521085972, 3.649658740960655, 3.324236340526027, 3.0159349808715104, 3.473768074496991, 3.2968373663379125]\n",
      "2747 [3.473768074496991, 3.4112477175156566, 3.649658740960655, 3.0159349808715104]\n",
      "2748 [4.199705077879927, 4.199705077879927]\n",
      "2749 [3.6119184129778077, 3.540459448995663, 3.3813947543659757, 2.9565115604007097, 3.2968373663379125, 4.509860006183766]\n",
      "2750 []\n",
      "2751 [3.324236340526027, 3.123565645063876, 3.6888794541139363]\n",
      "2752 []\n",
      "2753 []\n",
      "2754 [2.8473122684357177]\n",
      "2755 [2.312635428847547, 2.7333680090865, 4.422848629194137]\n",
      "2756 []\n",
      "2757 []\n",
      "2758 [3.324236340526027, 2.312635428847547, 3.0159349808715104, 3.0159349808715104, 2.796881414808826, 2.501036031717884]\n",
      "2759 [3.0159349808715104]\n",
      "2760 [3.575550768806933, 2.995732273553991]\n",
      "2761 []\n",
      "2762 [3.324236340526027, 2.9565115604007097, 4.3428059215206005]\n",
      "2763 [3.6888794541139363]\n",
      "2764 [3.506557897319982, 3.270169119255751]\n",
      "2765 [1.5606477482646683, 4.699480865459333, 1.7147984280919264, 2.9565115604007097]\n",
      "2766 [3.6119184129778077, 3.2441936328524905]\n",
      "2767 [3.6119184129778077, 3.324236340526027]\n",
      "2768 [4.135166556742356, 4.3428059215206005]\n",
      "2769 []\n",
      "2770 [3.3524072174927233, 3.2188758248682006, 3.4420193761824107, 3.1700856606987684, 3.0159349808715104, 3.540459448995663, 3.540459448995663, 3.1941832122778293, 2.501036031717884, 4.509860006183766, 3.270169119255751]\n",
      "2771 [3.7297014486341915, 3.7297014486341915, 3.3524072174927233]\n",
      "2772 [3.0159349808715104, 4.017383521085972, 4.017383521085972, 2.703062659591171]\n",
      "2773 []\n",
      "2774 [3.270169119255751, 2.796881414808826]\n",
      "2775 []\n",
      "2776 []\n",
      "2777 []\n",
      "2778 [2.796881414808826, 4.422848629194137]\n",
      "2779 [3.0159349808715104, 2.995732273553991]\n",
      "2780 [3.0576076772720784]\n",
      "2781 [3.6888794541139363, 3.3813947543659757]\n",
      "2782 [3.6888794541139363, 2.8473122684357177]\n",
      "2783 []\n",
      "2784 [3.6119184129778077, 3.0159349808715104]\n",
      "2785 [2.312635428847547]\n",
      "2786 []\n",
      "2787 []\n",
      "2788 [3.4112477175156566, 2.312635428847547, 2.9565115604007097]\n",
      "2789 []\n",
      "2790 []\n",
      "2791 []\n",
      "2792 [3.649658740960655, 2.312635428847547, 3.0576076772720784]\n",
      "2793 []\n",
      "2794 [2.563949857128453]\n",
      "2795 [3.473768074496991, 4.017383521085972, 2.396895772465287, 3.540459448995663, 2.7806208939370456, 2.302585092994046, 2.302585092994046]\n",
      "2796 []\n",
      "2797 []\n",
      "2798 []\n",
      "2799 [2.4304184645039304, 3.1941832122778293]\n",
      "2800 [3.6119184129778077, 2.4769384801388235]\n",
      "2801 [3.7722610630529876, 2.8134107167600364]\n",
      "2802 [2.8647040111475865]\n",
      "2803 [3.7722610630529876, 1.8971199848858813, 2.8134107167600364]\n",
      "2804 []\n",
      "2805 [3.6119184129778077, 2.5510464522925456]\n",
      "2806 []\n",
      "2807 [3.816712825623821]\n",
      "2808 []\n",
      "2809 [3.9633162998156966, 3.324236340526027]\n",
      "2810 [3.816712825623821]\n",
      "2811 []\n",
      "2812 []\n",
      "2813 [3.863232841258714, 2.995732273553991]\n",
      "2814 []\n",
      "2815 [3.7722610630529876, 2.0402208285265546, 2.7181005369557116]\n",
      "2816 []\n",
      "2817 [3.816712825623821, 5.472670753692815, 4.733003557497976, 3.863232841258714, 2.0402208285265546, 3.079113882493042]\n",
      "2818 []\n",
      "2819 [3.4420193761824107, 3.1941832122778293, 3.7297014486341915, 3.2441936328524905, 3.2441936328524905, 2.900422093749666, 1.9661128563728327]\n",
      "2820 [2.2072749131897207]\n",
      "2821 []\n",
      "2822 [4.199705077879927, 4.509860006183766, 4.509860006183766]\n",
      "2823 [3.506557897319982, 2.6310891599660815, 1.7147984280919264, 3.506557897319982]\n",
      "2824 []\n",
      "2825 [3.146555163288575, 1.7719568419318752]\n",
      "2826 []\n",
      "2827 []\n",
      "2828 [3.7722610630529876, 2.375155785828881]\n",
      "2829 []\n",
      "2830 []\n",
      "2831 []\n",
      "2832 [2.9374633654300153, 1.9661128563728327]\n",
      "2833 []\n",
      "2834 []\n",
      "2835 []\n",
      "2836 [3.473768074496991, 2.6736487743848776, 4.509860006183766, 5.184988681241034, 2.8647040111475865, 4.017383521085972, 3.575550768806933, 2.120263536200091]\n",
      "2837 [4.199705077879927]\n",
      "2838 [1.7147984280919264]\n",
      "2839 []\n",
      "2840 [1.83258146374831]\n",
      "2841 [3.079113882493042]\n",
      "2842 [1.6607312068216509]\n",
      "2843 []\n",
      "2844 [2.302585092994046, 3.036554268074246]\n",
      "2845 []\n",
      "2846 [3.575550768806933, 0.27443684570176036, 1.1086626245216111, 1.1086626245216111, 1.7719568419318752, 3.912023005428146]\n",
      "2847 [1.0788096613719298]\n",
      "2848 [1.3093333199837622, 2.385966701933097]\n",
      "2849 [1.8971199848858813]\n",
      "2850 [3.2188758248682006, 1.5141277326297755]\n",
      "2851 []\n",
      "2852 [4.422848629194137, 1.6094379124341003, 2.302585092994046]\n",
      "2853 [4.199705077879927, 1.7147984280919264, 2.659260036932778]\n",
      "2854 [4.710530701645918, 2.2072749131897207, 3.123565645063876]\n",
      "2855 [3.101092789211817, 1.8971199848858813]\n",
      "2856 [3.6888794541139363, 3.4112477175156566, 3.816712825623821, 0.7550225842780328, 2.0402208285265546]\n",
      "2857 []\n",
      "2858 []\n",
      "2859 [3.912023005428146, 0.843970070294529, 2.302585092994046]\n",
      "2860 []\n",
      "2861 []\n",
      "2862 [2.659260036932778]\n",
      "2863 []\n",
      "2864 [4.074541934925921, 0.9416085398584448, 2.2072749131897207]\n",
      "2865 [1.6607312068216509]\n",
      "2866 []\n",
      "2867 [4.199705077879927, 2.703062659591171]\n",
      "2868 []\n",
      "2869 [4.268697949366879, 1.7719568419318752, 2.7646205525906042]\n",
      "2870 []\n",
      "2871 [3.2188758248682006, 2.9759296462578115, 3.9633162998156966, 0.843970070294529, 2.5902671654458267, 2.5902671654458267, 2.302585092994046, 1.83258146374831, 3.575550768806933, 2.5257286443082556]\n",
      "2872 [4.3428059215206005]\n",
      "2873 [4.3428059215206005, 4.509860006183766, 4.3428059215206005, 4.3428059215206005, 2.4534079827286295]\n",
      "2874 [2.6882475738060303, 3.540459448995663]\n",
      "2875 [2.8134107167600364, 3.3813947543659757]\n",
      "2876 [3.863232841258714, 1.469675970058942]\n",
      "2877 [0.7133498878774646]\n",
      "2878 [0.7133498878774646]\n",
      "2879 []\n",
      "2880 []\n",
      "2881 [3.863232841258714, 0.4155154439616658]\n",
      "2882 []\n",
      "2883 [1.0788096613719298]\n",
      "2884 []\n",
      "2885 [2.5510464522925456, 3.6119184129778077]\n",
      "2886 []\n",
      "2887 [2.513306124309698, 3.0576076772720784]\n",
      "2888 [3.036554268074246, -0.0953101798043249, 0.4155154439616658]\n",
      "2889 []\n",
      "2890 [0.27443684570176036]\n",
      "2891 [0.3566749439387322]\n",
      "2892 [3.816712825623821, 0.3566749439387322, 1.6094379124341003]\n",
      "2893 []\n",
      "2894 [2.2072749131897207]\n",
      "2895 [3.863232841258714, 1.203972804325936]\n",
      "2896 [4.199705077879927, 0.843970070294529, 1.8971199848858813]\n",
      "2897 [0.8915981192837835]\n",
      "2898 [1.7719568419318752, 2.120263536200091, 3.6119184129778077, 0.010050335853501286, 1.1711829815029449]\n",
      "2899 []\n",
      "2900 [4.074541934925921]\n",
      "2901 [4.074541934925921, 1.8971199848858813]\n",
      "2902 []\n",
      "2903 [0.47803580094299963]\n",
      "2904 []\n",
      "2905 [4.135166556742356, 2.120263536200091]\n",
      "2906 [4.733003557497976]\n",
      "2907 [2.4769384801388235]\n",
      "2908 []\n",
      "2909 []\n",
      "2910 []\n",
      "2911 [3.4420193761824107]\n",
      "2912 [1.8971199848858813, 1.469675970058942, 2.302585092994046, 0.010050335853501286]\n",
      "2913 [2.645075401940822, 0.10536051565782635]\n",
      "2914 [0.010050335853501286]\n",
      "2915 []\n",
      "2916 [0.3566749439387322]\n",
      "2917 [0.010050335853501286]\n",
      "2918 []\n",
      "2919 [4.605170185988092, 0.5447271754416722]\n",
      "2920 [0.5978370007556204]\n",
      "2921 []\n",
      "2922 []\n",
      "2923 []\n",
      "2924 []\n",
      "2925 []\n",
      "2926 []\n",
      "2927 []\n",
      "2928 [7.435388021064509, 7.293417759794122, 7.250245587928913]\n",
      "2929 []\n",
      "2930 []\n",
      "2931 []\n",
      "2932 []\n",
      "2933 []\n",
      "2934 [-1.6094379124341003]\n",
      "2935 []\n",
      "2936 []\n",
      "2937 []\n",
      "2938 []\n",
      "2939 []\n",
      "2940 []\n",
      "2941 []\n",
      "2942 []\n",
      "2943 []\n",
      "2944 []\n",
      "2945 [-8.131530710604252]\n",
      "2946 [0.5447271754416722, 0.5447271754416722]\n",
      "2947 [-7.003065458786462, -7.003065458786462]\n",
      "2948 [-7.090076835776092, -7.090076835776092]\n",
      "2949 [-6.593044534142437, -6.593044534142437]\n",
      "2950 []\n",
      "2951 [3.912023005428146, 3.912023005428146, 3.912023005428146]\n",
      "2952 []\n",
      "2953 [1.2729656758128876, 1.2729656758128876]\n",
      "2954 []\n",
      "2955 []\n",
      "2956 []\n",
      "2957 []\n",
      "2958 []\n",
      "2959 []\n",
      "2960 []\n",
      "2961 []\n",
      "2962 []\n",
      "2963 []\n",
      "2964 []\n",
      "2965 []\n",
      "2966 []\n",
      "2967 []\n",
      "2968 []\n",
      "2969 []\n",
      "2970 [6.812445099177812, 3.473768074496991, 3.2188758248682006]\n",
      "2971 [-2.174751721484161, -3.258096538021482, -3.6109179126442243]\n",
      "2972 [5.360192770266124]\n",
      "2973 [0.7765287894989965, 0.7550225842780328, 0.9942522733438668, -2.151762203259462]\n",
      "2974 [0.8675005677047231, 2.7333680090865, 2.7488721956224653, 4.755993075722675]\n",
      "2975 []\n",
      "2976 [-0.40546510810816444, -1.2809338454620642, 0.1278333715098848, -0.1823215567939546, -0.1823215567939546, -2.890371757896165, -0.7419373447293773, 0.1278333715098848, 0.0]\n",
      "2977 [-3.5263605246161616, -3.367295829986474, -2.890371757896165, -3.367295829986474]\n",
      "2978 [-7.24422751560335, -4.060443010546419, -2.890371757896165, -2.3978952727983707]\n",
      "2979 []\n",
      "2980 [-1.2237754316221157, -1.8870696490323797, -0.40546510810816444, -0.40546510810816444, -0.587786664902119]\n",
      "2981 []\n",
      "2982 []\n",
      "2983 []\n",
      "2984 []\n",
      "2985 []\n",
      "2986 []\n",
      "2987 []\n",
      "2988 []\n",
      "2989 [-0.6931471805599453, -0.3364722366212129, -2.772588722239781, -0.8754687373538999]\n",
      "2990 []\n",
      "2991 []\n",
      "2992 []\n",
      "2993 []\n",
      "2994 [-6.016157159698353, 2.2072749131897207, -1.547562508716013, -1.2237754316221157]\n",
      "2995 []\n",
      "2996 []\n",
      "2997 []\n",
      "2998 []\n",
      "2999 []\n",
      "3000 []\n",
      "3001 [-3.6635616461296463, -1.3862943611198906]\n",
      "3002 [2.302585092994046]\n",
      "3003 [3.101092789211817]\n",
      "3004 [2.8473122684357177]\n",
      "3005 [3.816712825623821]\n",
      "3006 [4.422848629194137]\n",
      "3007 [3.863232841258714]\n",
      "3008 [4.733003557497976]\n",
      "3009 [4.688551794927142]\n",
      "3010 [6.074846156047033]\n",
      "3011 [4.3428059215206005]\n",
      "3012 [4.879607031689852]\n",
      "3013 [4.509860006183766, 4.62537289330561]\n",
      "3014 [4.509860006183766]\n",
      "3015 [5.426150738057921, 5.381698975487088]\n",
      "3016 [5.426150738057921]\n",
      "3017 [5.035953102080546]\n",
      "3018 [5.7763531674910364]\n",
      "3019 [5.744604469176457]\n",
      "3020 [6.165817934252759]\n",
      "3021 []\n",
      "3022 []\n",
      "3023 []\n",
      "3024 []\n",
      "3025 []\n",
      "3026 []\n",
      "3027 []\n",
      "3028 []\n",
      "3029 []\n",
      "3030 []\n",
      "3031 []\n",
      "3032 []\n",
      "3033 []\n",
      "3034 []\n",
      "3035 []\n",
      "3036 []\n",
      "3037 []\n",
      "3038 []\n",
      "3039 [-2.890371757896165]\n",
      "3040 [-9.998797732340453]\n",
      "3041 [1.9661128563728327, -0.1823215567939546, -11.184421397998193, -6.877296071497429, -15.520258650202699]\n",
      "3042 [-13.641157170819497]\n",
      "3043 []\n",
      "3044 []\n",
      "3045 []\n",
      "3046 []\n",
      "3047 []\n",
      "3048 []\n",
      "3049 []\n",
      "3050 [-4.59511985013459]\n",
      "3051 []\n",
      "3052 []\n",
      "3053 []\n",
      "3054 [1.6607312068216509]\n",
      "3055 [-9.305650551780507]\n",
      "3056 []\n",
      "3057 [-9.104979856318357]\n",
      "3058 []\n",
      "3059 [-1.4816045409242156]\n",
      "3060 []\n",
      "3061 []\n",
      "3062 []\n",
      "3063 []\n",
      "3064 []\n",
      "3065 []\n",
      "3066 []\n",
      "3067 []\n",
      "3068 []\n",
      "3069 []\n",
      "3070 []\n",
      "3071 []\n",
      "3072 []\n",
      "3073 []\n",
      "3074 []\n",
      "3075 []\n",
      "3076 []\n",
      "3077 []\n",
      "3078 []\n",
      "3079 []\n",
      "3080 []\n",
      "3081 []\n",
      "3082 []\n",
      "3083 []\n",
      "3084 []\n",
      "3085 []\n",
      "3086 [-3.891820298110627]\n",
      "3087 []\n",
      "3088 [-5.560681631015528]\n",
      "3089 [0.5978370007556204]\n",
      "3090 []\n",
      "3091 [-4.605170185988091]\n",
      "3092 []\n",
      "3093 []\n",
      "3094 []\n",
      "3095 []\n",
      "3096 []\n",
      "3097 []\n",
      "3098 []\n",
      "3099 []\n",
      "3100 []\n",
      "3101 [0.7339691750802005, 0.5276327420823718, 0.6931471805599453, 0.7550225842780328, 1.1711829815029449, 0.6161861394238168, -2.5649493574615367, 1.1711829815029449]\n",
      "3102 [0.0, 0.09431067947124121, 0.09431067947124121, 0.08338160893905121, 0.020202707317519254, 1.0788096613719298, 1.7719568419318752, 1.7719568419318752, -3.912023005428146, -3.0910424533583156, 0.020202707317519254, 1.7719568419318752, 3.0576076772720784, -0.2623642644674911, 1.7719568419318752, -0.1823215567939546, -4.04305126783455]\n",
      "3103 [-0.4700036292457356, 0.09431067947124121, -0.587786664902119, -0.4700036292457356, -8.630521876723241, -3.1780538303479458]\n",
      "3104 []\n",
      "3105 []\n",
      "3106 []\n",
      "3107 []\n",
      "3108 [2.407945608651872, 3.2188758248682006]\n",
      "3109 []\n",
      "3110 []\n",
      "3111 []\n",
      "3112 []\n",
      "3113 []\n",
      "3114 []\n",
      "3115 []\n",
      "3116 []\n",
      "3117 []\n",
      "3118 []\n",
      "3119 []\n",
      "3120 []\n",
      "3121 []\n",
      "3122 []\n",
      "3123 []\n",
      "3124 []\n",
      "3125 []\n",
      "3126 []\n",
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      "3665 []\n",
      "3666 [6.502290170873972, 6.502290170873972, 6.437751649736401, 6.502290170873972]\n",
      "3667 [7.986564940354067, 7.986564940354067, 7.929406526514119, 7.957577403480815, 7.957577403480815, 8.468403027246806, 7.957577403480815, 8.016417903503749, 8.016417903503749]\n",
      "3668 [6.2659013928097425, 10.177924398237888, 6.2659013928097425]\n",
      "3669 [11.52297580082373, 11.585496157805064, 11.663748354704813, 11.59630707390928, 11.761386824268728, 11.841429531942264, 12.07504438312377, 11.640758836480114, 11.652187532303737]\n",
      "3670 [10.414313176302118, 10.414313176302118, 10.414313176302118, 10.381523353479128, 10.770988120240851, 8.947976107508692, 10.414313176302118, 10.4482147279778, 10.381523353479128, 10.4482147279778, 10.680016342035124, 10.4482147279778, 10.596634733096073, 12.562747589468906, 10.231991619508165, 11.959212567598648, 10.680016342035124, 10.596634733096073, 10.596634733096073]\n",
      "3671 [9.115030192171858, 9.115030192171858, 9.115030192171858, 9.115030192171858, 9.210340371976184, 8.180720954795024, 9.210340371976184, 8.87386813535497, 9.220390707829685, 9.210340371976184, 9.458801731274683, 9.115030192171858, 9.115030192171858, 8.679712120914012, 9.115030192171858, 11.330603908176274, 8.679712120914012, 9.210340371976184, 8.679712120914012, 8.679712120914012, 9.421061403291835, 9.230543079293701, 9.421061403291835, 9.230543079293701, 9.421061403291835]\n",
      "3672 []\n",
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      "3675 [8.517193191416238, 10.4482147279778, 10.381523353479128, 10.48330604778907, 10.289150033348113, 10.381523353479128, 10.381523353479128, 10.819778284410283, 10.819778284410283]\n",
      "3676 [11.80060753742201, 12.0576526404119]\n",
      "3677 [11.618285980628055, 11.72364649628588, 11.72364649628588]\n",
      "3678 [12.591735126342158, 12.684108446473173, 12.652359748158593, 12.480509491231935]\n",
      "3679 []\n",
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      "3682 [8.377431249041079, 8.016417903503749]\n",
      "3683 []\n",
      "3684 [9.115030192171858, 9.210340371976184, 9.115030192171858]\n",
      "3685 []\n",
      "3686 [7.902007552326004, 7.799353398265921, 7.902007552326004]\n",
      "3687 [8.145629634983754, 8.145629634983754]\n",
      "3688 [8.804875263868018, 8.87386813535497, 8.87386813535497, 8.804875263868018, 8.568486485803788]\n",
      "3689 nan\n",
      "3690 nan\n",
      "3691 [8.679712120914012, 8.679712120914012]\n",
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      "3699 [-5.521460917862246, -5.480638923341991]\n",
      "3700 [2.312635428847547]\n",
      "3701 [3.912023005428146, 5.914503505971854, 3.912023005428146]\n",
      "3702 [5.843044541989709, 6.3771270279199666, 6.3771270279199666, 5.8781358618009785, 6.319968614080018, 5.914503505971854, 5.914503505971854]\n",
      "3703 [8.334871634622283, 8.334871634622283, 8.334871634622283, 7.641724454062338, 7.986564940354067, 7.986564940354067]\n",
      "3704 [8.111728083308073, 8.2170885989659, 8.145629634983754, 8.111728083308073]\n",
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      "3738 []\n",
      "3739 []\n",
      "3740 []\n",
      "3741 [-23.85876005287556]\n",
      "3742 []\n",
      "3743 []\n",
      "3744 []\n",
      "3745 []\n",
      "3746 []\n",
      "3747 [-2.772588722239781]\n",
      "3748 []\n",
      "3749 [-2.2925347571405443]\n",
      "3750 [-3.6375861597263857]\n",
      "3751 []\n",
      "3752 [6.3771270279199666, 6.3771270279199666, 6.3771270279199666, 6.437751649736401, 6.6453910145146455, 6.571283042360924, 6.3771270279199666, 6.502290170873972, 6.437751649736401, 10.031320924046012, 6.502290170873972, 6.3771270279199666, 6.571283042360924, 6.437751649736401]\n",
      "3753 [3.473768074496991, 4.422848629194137, 4.268697949366879, 4.199705077879927, 4.422848629194137, 4.688551794927142, 4.509860006183766, 4.509860006183766, 4.509860006183766, 4.422848629194137, 4.509860006183766, 4.422848629194137, 4.509860006183766]\n",
      "3754 [4.074541934925921, 4.074541934925921, 4.074541934925921, 4.074541934925921, 4.135166556742356, 3.816712825623821, 4.645992180508347, 3.7722610630529876, 4.268697949366879, 4.268697949366879, 4.767689115485866, 3.7722610630529876, 3.9633162998156966, 4.017383521085972, 4.135166556742356, 3.9633162998156966, 4.017383521085972, 4.074541934925921, 4.074541934925921, 3.9633162998156966, 3.863232841258714, 4.074541934925921, 3.863232841258714, 4.199705077879927]\n",
      "3755 [3.912023005428146]\n",
      "3756 [6.6453910145146455, 6.6453910145146455, 9.293721980915233, 6.6453910145146455, 6.571283042360924]\n",
      "3757 []\n",
      "3758 [4.074541934925921, 3.9633162998156966, 3.9633162998156966, 4.017383521085972, 4.509860006183766, 4.199705077879927, 4.509860006183766, 4.199705077879927, 4.199705077879927, 4.199705077879927, 4.268697949366879, 3.863232841258714, 4.135166556742356, 4.017383521085972]\n",
      "3759 [4.135166556742356]\n",
      "3760 [4.605170185988092]\n",
      "3761 [6.812445099177812, 6.812445099177812, 6.571283042360924, 6.907755278982137]\n",
      "3762 [7.082108666126914, 7.013115794639964, 6.907755278982137, 7.013115794639964]\n",
      "3763 [5.0206856299497575]\n",
      "3764 []\n",
      "3765 [7.6842840684811335, 7.106206217705975, 7.09408485717363, 7.1184763102977895, 7.143477612503207]\n",
      "3766 [7.1691200431165445]\n",
      "3767 [7.77525584668686]\n",
      "3768 [8.078938260485081, 9.24079957946089]\n",
      "3769 []\n",
      "3770 []\n",
      "3771 [7.600902459542082, 7.662777863260169]\n",
      "3772 []\n",
      "3773 [8.111728083308073]\n",
      "3774 []\n",
      "3775 []\n",
      "3776 [8.377431249041079]\n",
      "3777 [8.679712120914012]\n",
      "3778 [4.268697949366879]\n",
      "3779 []\n",
      "3780 []\n",
      "3781 []\n",
      "3782 []\n",
      "3783 []\n",
      "3784 [6.3771270279199666, 6.3771270279199666]\n",
      "3785 [4.733003557497976]\n",
      "3786 []\n",
      "3787 []\n",
      "3788 [5.298317366548036, 5.339139361068292, 5.115995809754082, 5.546778725846536, 5.298317366548036, 5.521460917862246, 5.099466507802871, 5.318520073865556, 5.240048458424061, 5.426150738057921, 5.521460917862246, 5.360192770266124, 5.521460917862246, 5.360192770266124, 5.360192770266124]\n",
      "3789 [5.035953102080546]\n",
      "3790 []\n",
      "3791 []\n",
      "3792 [4.667045589706179, 4.509860006183766]\n",
      "3793 [3.473768074496991, 3.540459448995663]\n",
      "3794 []\n",
      "3795 [5.914503505971854]\n",
      "3796 [2.375155785828881]\n",
      "3797 [3.816712825623821]\n",
      "3798 []\n",
      "3799 []\n",
      "3800 []\n",
      "3801 [5.683979847360021, 5.472670753692815]\n",
      "3802 [4.074541934925921]\n",
      "3803 []\n",
      "3804 []\n",
      "3805 []\n",
      "3806 []\n",
      "3807 []\n",
      "3808 []\n",
      "3809 []\n",
      "3810 []\n",
      "3811 []\n",
      "3812 []\n",
      "3813 []\n",
      "3814 []\n",
      "3815 []\n",
      "3816 []\n",
      "3817 []\n",
      "3818 []\n",
      "3819 []\n",
      "3820 []\n",
      "3821 []\n",
      "3822 []\n",
      "3823 []\n",
      "3824 []\n",
      "3825 []\n",
      "3826 []\n",
      "3827 []\n",
      "3828 []\n",
      "3829 []\n",
      "3830 []\n",
      "3831 [-7.313220387090301, -7.313220387090301]\n",
      "3832 [-7.740664401917241, -7.696212639346407]\n",
      "3833 [-8.006367567650246, -7.9724660159745655]\n",
      "3834 []\n",
      "3835 []\n",
      "3836 []\n",
      "3837 []\n",
      "3838 []\n",
      "3839 []\n",
      "3840 []\n",
      "3841 []\n",
      "3842 []\n",
      "3843 []\n",
      "3844 [-4.204692619390966, -4.23410650459726]\n",
      "3845 []\n",
      "3846 []\n",
      "3847 []\n",
      "3848 []\n",
      "3849 []\n",
      "3850 [3.540459448995663]\n",
      "3851 [4.933674252960127]\n",
      "3852 [4.509860006183766]\n",
      "3853 [2.513306124309698]\n",
      "3854 [3.2968373663379125]\n",
      "3855 [5.259096653394756]\n",
      "3856 [3.9633162998156966, 4.3428059215206005]\n",
      "3857 [0.0]\n",
      "3858 []\n",
      "3859 []\n",
      "3860 []\n",
      "3861 []\n",
      "3862 []\n",
      "3863 []\n",
      "3864 []\n",
      "3865 []\n",
      "3866 []\n",
      "3867 []\n",
      "3868 []\n",
      "3869 []\n",
      "3870 []\n",
      "3871 []\n",
      "3872 []\n",
      "3873 []\n",
      "3874 []\n",
      "3875 []\n",
      "3876 []\n",
      "3877 []\n",
      "3878 []\n",
      "3879 []\n",
      "3880 []\n",
      "3881 []\n",
      "3882 []\n",
      "3883 []\n",
      "3884 []\n",
      "3885 []\n",
      "3886 []\n",
      "3887 []\n",
      "3888 [-6.13122648948314]\n",
      "3889 [2.995732273553991, 3.146555163288575, 2.8473122684357177]\n",
      "3890 [2.488914671185539, 2.645075401940822, 2.617295837833746, 1.4271163556401458]\n",
      "3891 [2.2072749131897207, 2.563949857128453, 1.7147984280919264, 2.120263536200091, 0.6539264674066639]\n",
      "3892 [1.83258146374831, 1.7719568419318752, 0.1392620673335076, 1.7719568419318752, 0.10536051565782635]\n",
      "3893 []\n",
      "3894 []\n",
      "3895 []\n",
      "3896 [0.47803580094299963, 1.1086626245216111, -0.40546510810816444, 1.3093333199837622, -0.6418538861723948]\n",
      "3897 [1.1086626245216111, 1.1394342831883646, -1.3350010667323402, 1.6607312068216509, -0.9555114450274365]\n",
      "3898 [0.47803580094299963, 0.2613647641344075, 0.1278333715098848]\n",
      "3899 [-1.252762968495368, -1.0647107369924282]\n",
      "3900 [-1.9878743481543455]\n",
      "3901 []\n",
      "3902 [-2.890371757896165]\n",
      "3903 []\n",
      "3904 []\n",
      "3905 []\n",
      "3906 []\n",
      "3907 []\n",
      "3908 []\n",
      "3909 []\n",
      "3910 []\n",
      "3911 []\n",
      "3912 []\n",
      "3913 []\n",
      "3914 []\n",
      "3915 []\n",
      "3916 []\n",
      "3917 []\n",
      "3918 []\n",
      "3919 []\n",
      "3920 []\n",
      "3921 []\n",
      "3922 []\n",
      "3923 [-9.903487552536127]\n",
      "3924 []\n",
      "3925 [-11.77528972943772]\n",
      "3926 []\n",
      "3927 []\n",
      "3928 []\n",
      "3929 []\n",
      "3930 []\n",
      "3931 []\n",
      "3932 []\n",
      "3933 []\n",
      "3934 [10.819778284410283, 10.770988120240851]\n",
      "3935 []\n",
      "3936 [9.028018815182229, 8.679712120914012]\n",
      "3937 []\n",
      "3938 [5.240048458424061]\n",
      "3939 []\n",
      "3940 []\n",
      "3941 [5.0206856299497575, 4.853631545286591, 5.083205986931091]\n",
      "3942 [5.521460917862246, 5.521460917862246, 5.339139361068292, 5.521460917862246, 5.521460917862246, 5.259096653394756, 5.843044541989709, 5.221356325411908, 5.546778725846536, 5.339139361068292, 5.360192770266124, 5.654992310486769, 5.360192770266124, 5.381698975487088, 4.866534950122499, 5.44914025628262, 5.360192770266124, 5.360192770266124, 5.083205986931091, 5.083205986931091]\n",
      "3943 []\n",
      "3944 [4.755993075722675, 4.755993075722675, 4.744432253321599, 4.755993075722675, 4.767689115485866, 4.509860006183766, 5.381698975487088, 4.62537289330561, 4.933674252960127, 4.677740878822926, 4.767689115485866, 4.755993075722675, 4.767689115485866, 4.3428059215206005, 4.422848629194137, 4.422848629194137, 4.422848629194137, 4.509860006183766, 4.3428059215206005, 4.422848629194137]\n",
      "3945 [4.509860006183766]\n",
      "3946 []\n",
      "3947 []\n",
      "3948 [2.3330443004787544, 0.6931471805599453, 3.2188758248682006]\n",
      "3949 []\n",
      "3950 []\n",
      "3951 []\n",
      "3952 []\n",
      "3953 []\n",
      "3954 []\n",
      "3955 [4.017383521085972]\n",
      "3956 [4.268697949366879]\n",
      "3957 [4.3428059215206005]\n",
      "3958 [4.509860006183766]\n",
      "3959 [4.803621124711929, 4.422848629194137]\n",
      "3960 [4.509860006183766]\n",
      "3961 [4.422848629194137, 4.422848629194137]\n",
      "3962 [4.509860006183766]\n",
      "3963 [4.509860006183766]\n",
      "3964 [4.509860006183766]\n",
      "3965 [4.509860006183766]\n",
      "3966 [4.866534950122499]\n",
      "3967 [4.62537289330561]\n",
      "3968 [4.605170185988092]\n",
      "3969 [4.605170185988092]\n",
      "3970 [4.605170185988092]\n",
      "3971 [4.509860006183766]\n",
      "3972 [4.688551794927142]\n",
      "3973 [4.9062752787720125]\n",
      "3974 [3.912023005428146, 4.509860006183766]\n",
      "3975 [4.699480865459333]\n",
      "3976 [4.62537289330561]\n",
      "3977 [4.699480865459333]\n",
      "3978 [4.755993075722675]\n",
      "3979 [4.699480865459333]\n",
      "3980 []\n",
      "3981 []\n",
      "3982 []\n",
      "3983 []\n",
      "3984 []\n",
      "3985 []\n",
      "3986 []\n",
      "3987 [-7.824046010856292]\n",
      "3988 []\n",
      "3989 [-5.480638923341991]\n",
      "3990 []\n",
      "3991 []\n",
      "3992 []\n",
      "3993 []\n",
      "3994 [9.721165995742174]\n",
      "3995 [7.487573774235079, 8.078938260485081, 8.180720954795024, 8.016417903503749, 7.542633551418106, 8.047189562170502, 7.621105166859602, 7.641724454062338]\n",
      "3996 []\n",
      "3997 [-2.5649493574615367]\n",
      "3998 [6.214608098422191, 6.214608098422191, 6.214608098422191, 6.319968614080018, 6.2659013928097425, 6.571283042360924, 6.214608098422191, 6.2659013928097425, 6.214608098422191, 6.319968614080018, 6.2659013928097425, 6.2659013928097425, 6.3771270279199666, 6.319968614080018, 5.654992310486769, 6.319968614080018, 5.654992310486769]\n",
      "3999 [3.7722610630529876, 3.540459448995663, 3.575550768806933, 3.575550768806933]\n",
      "4000 [5.683979847360021]\n",
      "4001 [6.502290170873972, 6.571283042360924, 6.502290170873972, 6.319968614080018, 6.571283042360924]\n",
      "4002 [6.812445099177812, 6.907755278982137, 6.725433722188183, 6.917805614835639]\n",
      "4003 [7.070274208479912, 6.812445099177812]\n",
      "4004 [7.402051600796917]\n",
      "4005 []\n",
      "4006 [7.5810998322459024]\n",
      "4007 [7.957577403480815]\n",
      "4008 [8.294049640102028]\n",
      "4009 []\n",
      "4010 []\n",
      "4011 []\n",
      "4012 [4.866534950122499, 4.879607031689852, 4.9062752787720125, 4.866534950122499]\n",
      "4013 []\n",
      "4014 [-2.639057329615259]\n",
      "4015 []\n",
      "4016 []\n",
      "4017 []\n",
      "4018 []\n",
      "4019 []\n",
      "4020 []\n",
      "4021 []\n",
      "4022 [-23.85876005287556]\n",
      "4023 []\n",
      "4024 []\n",
      "4025 []\n",
      "4026 []\n",
      "4027 []\n",
      "4028 []\n",
      "4029 [4.733003557497976]\n",
      "4030 [5.572754212249797, 5.572754212249797, 5.8781358618009785, 6.214608098422191, 5.546778725846536, 5.713832810509703, 5.952243833954701, 5.278514739251857, 5.521460917862246]\n",
      "4031 [5.8781358618009785, 5.8781358618009785, 5.8781358618009785, 6.119297918617867, 5.683979847360021, 5.8781358618009785]\n",
      "4032 []\n",
      "4033 []\n",
      "4034 [6.3771270279199666, 6.032286541628237, 6.032286541628237]\n",
      "4035 []\n",
      "4036 [6.502290170873972, 6.119297918617867, 6.812445099177812, 6.119297918617867]\n",
      "4037 []\n",
      "4038 []\n",
      "4039 []\n",
      "4040 []\n",
      "4041 []\n",
      "4042 []\n",
      "4043 []\n",
      "4044 []\n",
      "4045 []\n",
      "4046 []\n",
      "4047 []\n",
      "4048 []\n",
      "4049 []\n",
      "4050 [5.184988681241034, 5.240048458424061, 5.240048458424061, 5.259096653394756, 5.240048458424061, 5.381698975487088, 5.339139361068292, 5.259096653394756, 5.2030071867437115, 5.318520073865556, 5.051457288616511, 5.318520073865556, 5.360192770266124, 4.135166556742356, 5.472670753692815, 5.360192770266124, 5.2030071867437115, 5.184988681241034, 5.099466507802871, 6.437751649736401, 4.961845129926823, 5.099466507802871, 5.426150738057921, 6.3771270279199666]\n",
      "4051 [5.472670753692815]\n",
      "4052 [5.654992310486769, 5.221356325411908, 5.1672891041416324, 5.360192770266124]\n",
      "4053 [5.713832810509703, 5.654992310486769]\n",
      "4054 [5.809142990314028, 5.7763531674910364]\n",
      "4055 [5.472670753692815]\n",
      "4056 [5.149897361429764, 5.035953102080546, 5.132802928070463, 4.667045589706179, 4.7914997641795845, 4.710530701645918, 4.710530701645918]\n",
      "4057 [5.599422459331958, 5.06720564558465, 5.360192770266124, 5.051457288616511]\n",
      "4058 [6.032286541628237]\n",
      "4059 [7.402051600796917, 7.402051600796917, 7.402051600796917, 7.469874197135678, 7.523941418405954, 7.385791079925137, 7.523941418405954, 7.195437351433918, 9.27221577569427, 7.5810998322459024]\n",
      "4060 [3.863232841258714]\n",
      "4061 []\n",
      "4062 []\n",
      "4063 [5.496768305271875]\n",
      "4064 [5.426150738057921, 5.403677882205863, 5.683979847360021, 5.426150738057921]\n",
      "4065 [5.496768305271875, 5.496768305271875]\n",
      "4066 []\n",
      "4067 []\n",
      "4068 [3.506557897319982, 3.506557897319982]\n",
      "4069 []\n",
      "4070 []\n",
      "4071 []\n",
      "4072 []\n",
      "4073 []\n",
      "4074 [3.324236340526027]\n",
      "4075 []\n",
      "4076 []\n",
      "4077 [8.468403027246806, 8.517193191416238, 8.517193191416238, 8.468403027246806, 8.421883011611913, 8.804875263868018, 8.804875263868018, 8.334871634622283, 8.468403027246806, 7.986564940354067, 8.517193191416238, 8.468403027246806, 8.517193191416238, 8.568486485803788]\n",
      "4078 nan\n",
      "4079 []\n",
      "4080 [-6.887552571664617, -6.887552571664617, -9.20029003612268, -6.84587987526405, -2.639057329615259]\n",
      "4081 []\n",
      "4082 []\n",
      "4083 []\n",
      "4084 []\n",
      "4085 []\n",
      "4086 []\n",
      "4087 []\n",
      "4088 []\n",
      "4089 []\n",
      "4090 []\n",
      "4091 []\n",
      "4092 []\n",
      "4093 []\n",
      "4094 []\n",
      "4095 []\n",
      "4096 []\n",
      "4097 [-12.971540487669746]\n",
      "4098 []\n",
      "4099 []\n",
      "4100 []\n",
      "4101 []\n",
      "4102 []\n",
      "4103 []\n",
      "4104 []\n",
      "4105 []\n",
      "4106 []\n",
      "4107 []\n",
      "4108 []\n",
      "4109 []\n",
      "4110 [1.7719568419318752, 1.83258146374831]\n",
      "4111 []\n",
      "4112 []\n",
      "4113 []\n",
      "4114 []\n",
      "4115 []\n",
      "4116 []\n",
      "4117 []\n",
      "4118 []\n",
      "4119 []\n",
      "4120 [-10.51867319162636]\n",
      "4121 []\n",
      "4122 []\n",
      "4123 [-3.4011973816621555]\n",
      "4124 []\n",
      "4125 []\n",
      "4126 []\n",
      "4127 []\n",
      "4128 []\n",
      "4129 [-6.8243736700430855]\n",
      "4130 []\n",
      "4131 [-17.72753356339242, -9.95227771670556]\n",
      "4132 []\n",
      "4133 []\n",
      "4134 [-8.318742252692399]\n",
      "4135 []\n",
      "4136 [-14.880221294956703, -6.633318433280377]\n",
      "4137 [-13.997832114758229, -6.76849321164863]\n",
      "4138 []\n",
      "4139 []\n",
      "4140 []\n",
      "4141 [-6.476972362889683]\n",
      "4142 []\n",
      "4143 []\n",
      "4144 []\n",
      "4145 []\n",
      "4146 []\n",
      "4147 []\n",
      "4148 []\n",
      "4149 []\n",
      "4150 []\n",
      "4151 []\n",
      "4152 []\n",
      "4153 []\n",
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     ]
    },
    {
     "name": "stdout",
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     "text": [
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      "4307 [-0.3364722366212129, -0.3364722366212129, -0.3364722366212129, -0.3364722366212129, -0.2623642644674911, -0.3364722366212129, 1.8971199848858813, 2.0402208285265546, 0.08338160893905121]\n",
      "4308 [-3.2188758248682006, -3.0910424533583156, -2.9444389791664407, -0.916290731874155, -0.0953101798043249]\n",
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      "4507 [-2.3978952727983707]\n",
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      "4520 [-7.090076835776092]\n",
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      "4523 [-3.828641396489095, -4.5217885770490405, -2.70805020110221, -2.3978952727983707, -4.430816798843313, -4.477336814478207]\n",
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      "4545 [-0.587786664902119, -0.7419373447293773, 1.5141277326297755, -1.1314021114911006, -0.8754687373538999, -1.2237754316221157, -0.3364722366212129]\n",
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      "4567 []\n",
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      "4571 [13.553146293496782, 8.679712120914012, 8.078938260485081, 14.076875322098681]\n",
      "4572 [14.894320219336205, 12.621588089491839, 12.822258784953991]\n",
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      "4579 [14.130221302803974, 14.001840136155767, 10.982297213908058, 10.982297213908058, 9.028018815182229]\n",
      "4580 [15.088476233777161, 15.01948336229021, 10.289150033348113, 10.381523353479128, 9.511445464760104]\n",
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      "4598 [11.574800868688316, 11.543384672454938, 11.330603908176274]\n",
      "4599 [12.007221786785008, 12.07504438312377, 11.417615285165903]\n",
      "4600 []\n",
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      "4603 []\n",
      "4604 [6.6453910145146455, 6.165817934252759, 6.6453910145146455, 6.502290170873972, 6.6453910145146455, 5.7763531674910364]\n",
      "4605 []\n",
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      "4610 [-6.887552571664617, -7.313220387090301]\n",
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      "4613 [-3.0910424533583156, -2.70805020110221, -2.995732273553991, -3.258096538021482, -2.70805020110221]\n",
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      "4621 [-1.308332819650179]\n",
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      "4624 [0.5447271754416722]\n",
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      "4630 []\n",
      "4631 [11.250561200502737, 11.250561200502737]\n"
     ]
    }
   ],
   "source": [
    "mean_constant_list = [] #take mean for each list of constants\n",
    "for i in range(0, len(constant_list)):\n",
    "    if type(constant_list[i]) == list:\n",
    "        mean_constant_list.append(np.mean(constant_list[i]))\n",
    "    else:\n",
    "        mean_constant_list.append(np.nan)\n",
    "        \n",
    "first_constant_list = [] #use first constant in each case\n",
    "for i in range(0, len(constant_list)):\n",
    "    print(i, constant_list[i])\n",
    "    if type(constant_list[i]) == list:\n",
    "        if len(constant_list[i]) > 0:\n",
    "            first_constant_list.append(constant_list[i][0])\n",
    "        else:\n",
    "            first_constant_list.append(np.nan)\n",
    "    else:\n",
    "        first_constant_list.append(np.nan)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Construct dataframe of SMILES, names and constants for all species"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:08:33.672214Z",
     "start_time": "2020-01-07T13:08:33.616064Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0         O=O\n",
       "1     O=[O]=O\n",
       "2      [H][H]\n",
       "3         [H]\n",
       "4    [2H][2H]\n",
       "Name: 1, dtype: object"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "if not 'smiles_list' in dir():\n",
    "    smiles_list = pd.read_csv('../smiles_constants.csv').iloc[:, 2] #already constructed smiles list from CAS numbers\n",
    "    smiles_list.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:08:51.451812Z",
     "start_time": "2020-01-07T13:08:51.344715Z"
    }
   },
   "outputs": [],
   "source": [
    "smiles_constant_species = pd.concat([pd.Series(species_list), #creating dataframe to hold all info found so far\n",
    "                                     pd.Series(smiles_list),\n",
    "                                     pd.Series(mean_constant_list), #kept first Kh and mean in each case\n",
    "                                     pd.Series(first_constant_list), #will train on both sets and see which is better\n",
    "                                    pd.Series(vary_list_1), #one-hot encoded variation in constants\n",
    "                                    pd.Series(vary_list_2), #to be used for highlighting after training\n",
    "                                    pd.Series(vary_list_3), # /not/ to be used as a feature\n",
    "                                    pd.Series(vary_list_4), #perhaps could be used to weight certain species?\n",
    "                                    pd.Series(vary_list_5),\n",
    "                                    pd.Series(vary_list_6),\n",
    "                                    pd.Series(vary_list_7),\n",
    "                                    pd.Series(vary_list_8),\n",
    "                                    pd.Series(vary_list_9)],\n",
    "                                    axis=1)\n",
    "smiles_constant_species.to_csv('smiles_constants_kh_noVPAS.csv') #export so all the work isn't lost\n",
    "smiles_constant_species.set_index(0, inplace=True)\n",
    "smiles_constant_species.rename({'1':'SMILES', 1:'Kh_mean', 2:'Kh_first', 3:'Varying_1',\n",
    "                               4:'Varying_2', 5:'Varying_3', 6:'Varying_4', 7:'Varying_5',\n",
    "                               8:'Varying_6', 9:'Varying_7', 10:'Varying_8', 11:'Varying_9'}, axis=1, inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:08:57.749820Z",
     "start_time": "2020-01-07T13:08:57.734806Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Kh_mean</th>\n",
       "      <th>Kh_first</th>\n",
       "      <th>Varying_1</th>\n",
       "      <th>Varying_2</th>\n",
       "      <th>Varying_3</th>\n",
       "      <th>Varying_4</th>\n",
       "      <th>Varying_5</th>\n",
       "      <th>Varying_6</th>\n",
       "      <th>Varying_7</th>\n",
       "      <th>Varying_8</th>\n",
       "      <th>Varying_9</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>oxygen</th>\n",
       "      <td>O=O</td>\n",
       "      <td>11.267713</td>\n",
       "      <td>11.330604</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ozone</th>\n",
       "      <td>O=[O]=O</td>\n",
       "      <td>9.508258</td>\n",
       "      <td>9.210340</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>hydrogen atom</th>\n",
       "      <td>[H][H]</td>\n",
       "      <td>12.859999</td>\n",
       "      <td>12.859999</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>hydrogen</th>\n",
       "      <td>[H]</td>\n",
       "      <td>11.768784</td>\n",
       "      <td>11.761387</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>deuterium</th>\n",
       "      <td>[2H][2H]</td>\n",
       "      <td>11.748648</td>\n",
       "      <td>11.748648</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                 SMILES    Kh_mean   Kh_first  Varying_1  Varying_2  \\\n",
       "0                                                                     \n",
       "oxygen              O=O  11.267713  11.330604          0          0   \n",
       "ozone           O=[O]=O   9.508258   9.210340          1          1   \n",
       "hydrogen atom    [H][H]  12.859999  12.859999          0          0   \n",
       "hydrogen            [H]  11.768784  11.761387          0          0   \n",
       "deuterium      [2H][2H]  11.748648  11.748648          0          0   \n",
       "\n",
       "               Varying_3  Varying_4  Varying_5  Varying_6  Varying_7  \\\n",
       "0                                                                      \n",
       "oxygen                 0          0          0          0          0   \n",
       "ozone                  1          1          0          0          0   \n",
       "hydrogen atom          0          0          0          0          0   \n",
       "hydrogen               0          0          0          0          0   \n",
       "deuterium              0          0          0          0          0   \n",
       "\n",
       "               Varying_8  Varying_9  \n",
       "0                                    \n",
       "oxygen                 0          0  \n",
       "ozone                  0          0  \n",
       "hydrogen atom          0          0  \n",
       "hydrogen               0          0  \n",
       "deuterium              0          0  "
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles_constant_species.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Dropping species with no experimental constants"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:09:45.644998Z",
     "start_time": "2020-01-07T13:09:45.632968Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Species to drop:  3018\n"
     ]
    }
   ],
   "source": [
    "print('Species to drop: ', len(const_list_df[const_list_df['Num'] == 0]))\n",
    "no_constants = const_list_df[const_list_df['Num'] == 0]\n",
    "to_drop = list(no_constants.index.values)\n",
    "constants = const_list_df[const_list_df['Num'] != 0]\n",
    "to_keep = list(constants.index.values)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:10:27.731386Z",
     "start_time": "2020-01-07T13:10:27.709328Z"
    }
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\jtd1g16\\AppData\\Local\\Continuum\\anaconda3\\lib\\site-packages\\pandas\\core\\frame.py:4238: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame\n",
      "\n",
      "See the caveats in the documentation: http://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  return super().rename(**kwargs)\n"
     ]
    },
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Kh_mean</th>\n",
       "      <th>Kh_first</th>\n",
       "      <th>Varying_1</th>\n",
       "      <th>Varying_2</th>\n",
       "      <th>Varying_3</th>\n",
       "      <th>Varying_4</th>\n",
       "      <th>Varying_5</th>\n",
       "      <th>Varying_6</th>\n",
       "      <th>Varying_7</th>\n",
       "      <th>Varying_8</th>\n",
       "      <th>Varying_9</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
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       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>oxygen</th>\n",
       "      <td>O=O</td>\n",
       "      <td>11.267713</td>\n",
       "      <td>11.330604</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ozone</th>\n",
       "      <td>O=[O]=O</td>\n",
       "      <td>9.508258</td>\n",
       "      <td>9.210340</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>hydrogen atom</th>\n",
       "      <td>[H][H]</td>\n",
       "      <td>12.859999</td>\n",
       "      <td>12.859999</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "    </tr>\n",
       "    <tr>\n",
       "      <th>hydrogen</th>\n",
       "      <td>[H]</td>\n",
       "      <td>11.768784</td>\n",
       "      <td>11.761387</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
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       "    <tr>\n",
       "      <th>deuterium</th>\n",
       "      <td>[2H][2H]</td>\n",
       "      <td>11.748648</td>\n",
       "      <td>11.748648</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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      ],
      "text/plain": [
       "                 SMILES    Kh_mean   Kh_first  Varying_1  Varying_2  \\\n",
       "0                                                                     \n",
       "oxygen              O=O  11.267713  11.330604          0          0   \n",
       "ozone           O=[O]=O   9.508258   9.210340          1          1   \n",
       "hydrogen atom    [H][H]  12.859999  12.859999          0          0   \n",
       "hydrogen            [H]  11.768784  11.761387          0          0   \n",
       "deuterium      [2H][2H]  11.748648  11.748648          0          0   \n",
       "\n",
       "               Varying_3  Varying_4  Varying_5  Varying_6  Varying_7  \\\n",
       "0                                                                      \n",
       "oxygen                 0          0          0          0          0   \n",
       "ozone                  1          1          0          0          0   \n",
       "hydrogen atom          0          0          0          0          0   \n",
       "hydrogen               0          0          0          0          0   \n",
       "deuterium              0          0          0          0          0   \n",
       "\n",
       "               Varying_8  Varying_9  \n",
       "0                                    \n",
       "oxygen                 0          0  \n",
       "ozone                  0          0  \n",
       "hydrogen atom          0          0  \n",
       "hydrogen               0          0  \n",
       "deuterium              0          0  "
      ]
     },
     "execution_count": 23,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "filtered_smiles_constant_species = smiles_constant_species.iloc[to_keep]\n",
    "filtered_smiles_constant_species.rename({1:'SMILES', 2:'Constant', 3:'Varying'}, axis=1, inplace=True)\n",
    "filtered_smiles_constant_species.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "2100 species no longer have constants - this is from the entire set, not just organics.\n",
    "\n",
    "Now to get the list of smiles strings for this experimental set"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Organic/inorganic split"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:11:12.063493Z",
     "start_time": "2020-01-07T13:11:11.378382Z"
    }
   },
   "outputs": [],
   "source": [
    "carbons_list = [] ; no_carbons_list = []\n",
    "for i in range(0, len(filtered_smiles_constant_species)):\n",
    "    smiles = filtered_smiles_constant_species.SMILES.iloc[i]\n",
    "    try:\n",
    "        mol = Chem.MolFromSmiles(smiles) # create rdkit mol object\n",
    "        smarts = Chem.MolToSmarts(mol) # use mol object to create SMARTS\n",
    "    except:\n",
    "        smarts = 'x' #mark failed species in the list\n",
    "    name = filtered_smiles_constant_species.index[i]\n",
    "    if type(smarts) == str:\n",
    "        if '#6' in smarts:\n",
    "            carbons_list.append(i) # RDKit SMARTS strings work by atomic number (hence carbon = #6)\n",
    "        else:\n",
    "            no_carbons_list.append(i) # append non-carbon-containing species to a seperate list"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:11:14.431442Z",
     "start_time": "2020-01-07T13:11:14.427431Z"
    }
   },
   "outputs": [],
   "source": [
    "organics = filtered_smiles_constant_species.iloc[carbons_list] # new df containing carbon compounds only"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Removing metal-containing species"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:11:19.903232Z",
     "start_time": "2020-01-07T13:11:19.654572Z"
    }
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\jtd1g16\\AppData\\Local\\Continuum\\anaconda3\\lib\\site-packages\\pandas\\core\\frame.py:4117: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame\n",
      "\n",
      "See the caveats in the documentation: http://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  errors=errors,\n"
     ]
    }
   ],
   "source": [
    "drop_list = []\n",
    "# removing metals using list of common metals.\n",
    "# aniline compound at beginnning contains (corrupted?) SMILES string full of tungsten.\n",
    "metals_removal_list = [\"4,4',4''-methanetriyltris(N,N-diethylaniline)\", 'Hg', 'Se', 'As', 'Zn', 'Si', 'Na', 'Al', 'Pb', 'Sn']\n",
    "for i in range(0, len(organics)):\n",
    "    for metal in metals_removal_list:\n",
    "        if metal in organics.SMILES[i]:\n",
    "            drop_list.append(organics.index[i])\n",
    "            #create drop list in loop, then remove all metal-containing species at once\n",
    "\n",
    "organics.drop(labels=drop_list, inplace=True, axis=0)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:11:23.200056Z",
     "start_time": "2020-01-07T13:11:23.187021Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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       "      <th>methane</th>\n",
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       "    <tr>\n",
       "      <th>ethane</th>\n",
       "      <td>CC</td>\n",
       "      <td>10.895310</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>propane</th>\n",
       "      <td>CCC</td>\n",
       "      <td>11.151950</td>\n",
       "      <td>11.107460</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>butane</th>\n",
       "      <td>CCCC</td>\n",
       "      <td>11.380748</td>\n",
       "      <td>11.330604</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-methylpropane</th>\n",
       "      <td>CC(C)C</td>\n",
       "      <td>11.304097</td>\n",
       "      <td>11.607236</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                 SMILES    Kh_mean   Kh_first  Varying_1  Varying_2  \\\n",
       "0                                                                     \n",
       "methane               C  11.208749  11.176453          0          0   \n",
       "ethane               CC  10.895310  10.871072          0          0   \n",
       "propane             CCC  11.151950  11.107460          0          0   \n",
       "butane             CCCC  11.380748  11.330604          0          0   \n",
       "2-methylpropane  CC(C)C  11.304097  11.607236          1          1   \n",
       "\n",
       "                 Varying_3  Varying_4  Varying_5  Varying_6  Varying_7  \\\n",
       "0                                                                        \n",
       "methane                  0          0          0          0          0   \n",
       "ethane                   0          0          0          0          0   \n",
       "propane                  0          0          0          0          0   \n",
       "butane                   0          0          0          0          0   \n",
       "2-methylpropane          0          0          0          0          0   \n",
       "\n",
       "                 Varying_8  Varying_9  \n",
       "0                                      \n",
       "methane                  0          0  \n",
       "ethane                   0          0  \n",
       "propane                  0          0  \n",
       "butane                   0          0  \n",
       "2-methylpropane          0          0  "
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "organics.head()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Export organics as csv"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T13:11:31.512389Z",
     "start_time": "2020-01-07T13:11:31.479271Z"
    }
   },
   "outputs": [],
   "source": [
    "organics.to_csv('filtered_organics_kh_noVPAS.csv')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# RUN UP TO HERE SO FAR"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "connect the dragon descriptors with the non-VPAS dataset"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T15:57:59.865569Z",
     "start_time": "2020-01-07T15:57:59.256955Z"
    }
   },
   "outputs": [],
   "source": [
    "descriptor_df_with_vpas = pd.read_csv('filtered_organics_desc_kh.csv')\n",
    "descriptor_df_with_vpas.set_index('0', inplace=True)\n",
    "descriptor_df_with_vpas.drop(['Unnamed: 0', 'Kh_mean', 'Kh_first', 'Varying_1', 'Varying_2', 'Varying_3',\n",
    "                              'Varying_4', 'Varying_5', 'Varying_6', 'Varying_7', 'Varying_8', 'Varying_9', 'Index'],\n",
    "                            axis=1, inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T16:00:33.025365Z",
     "start_time": "2020-01-07T16:00:33.001274Z"
    },
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\jtd1g16\\AppData\\Local\\Continuum\\anaconda3\\lib\\site-packages\\ipykernel_launcher.py:1: FutureWarning: \n",
      "Passing list-likes to .loc or [] with any missing label will raise\n",
      "KeyError in the future, you can use .reindex() as an alternative.\n",
      "\n",
      "See the documentation here:\n",
      "https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#deprecate-loc-reindex-listlike\n",
      "  \"\"\"Entry point for launching an IPython kernel.\n"
     ]
    }
   ],
   "source": [
    "organics_noVPAS = descriptor_df_with_vpas.loc[list(organics.index.values)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T16:05:03.014282Z",
     "start_time": "2020-01-07T16:05:02.996207Z"
    }
   },
   "outputs": [],
   "source": [
    "organics_export = pd.concat([organics, organics_noVPAS], axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T16:05:43.829710Z",
     "start_time": "2020-01-07T16:05:42.768891Z"
    }
   },
   "outputs": [
    {
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       "      <th>JGI3</th>\n",
       "      <th>JGI4</th>\n",
       "      <th>JGI5</th>\n",
       "      <th>JGI6</th>\n",
       "      <th>JGI7</th>\n",
       "      <th>JGI8</th>\n",
       "      <th>JGI9</th>\n",
       "      <th>JGI10</th>\n",
       "      <th>JGT</th>\n",
       "      <th>SpMax1_Bh(m)</th>\n",
       "      <th>SpMax2_Bh(m)</th>\n",
       "      <th>SpMax3_Bh(m)</th>\n",
       "      <th>SpMax4_Bh(m)</th>\n",
       "      <th>SpMax5_Bh(m)</th>\n",
       "      <th>SpMax6_Bh(m)</th>\n",
       "      <th>SpMax7_Bh(m)</th>\n",
       "      <th>SpMax8_Bh(m)</th>\n",
       "      <th>SpMax1_Bh(v)</th>\n",
       "      <th>SpMax2_Bh(v)</th>\n",
       "      <th>SpMax3_Bh(v)</th>\n",
       "      <th>SpMax4_Bh(v)</th>\n",
       "      <th>SpMax5_Bh(v)</th>\n",
       "      <th>SpMax6_Bh(v)</th>\n",
       "      <th>SpMax7_Bh(v)</th>\n",
       "      <th>SpMax8_Bh(v)</th>\n",
       "      <th>SpMax1_Bh(e)</th>\n",
       "      <th>SpMax2_Bh(e)</th>\n",
       "      <th>SpMax3_Bh(e)</th>\n",
       "      <th>SpMax4_Bh(e)</th>\n",
       "      <th>SpMax5_Bh(e)</th>\n",
       "      <th>SpMax6_Bh(e)</th>\n",
       "      <th>SpMax7_Bh(e)</th>\n",
       "      <th>SpMax8_Bh(e)</th>\n",
       "      <th>SpMax1_Bh(p)</th>\n",
       "      <th>SpMax2_Bh(p)</th>\n",
       "      <th>SpMax3_Bh(p)</th>\n",
       "      <th>SpMax4_Bh(p)</th>\n",
       "      <th>SpMax5_Bh(p)</th>\n",
       "      <th>SpMax6_Bh(p)</th>\n",
       "      <th>SpMax7_Bh(p)</th>\n",
       "      <th>SpMax8_Bh(p)</th>\n",
       "      <th>SpMax1_Bh(i)</th>\n",
       "      <th>SpMax2_Bh(i)</th>\n",
       "      <th>SpMax3_Bh(i)</th>\n",
       "      <th>SpMax4_Bh(i)</th>\n",
       "      <th>SpMax5_Bh(i)</th>\n",
       "      <th>SpMax6_Bh(i)</th>\n",
       "      <th>SpMax7_Bh(i)</th>\n",
       "      <th>SpMax8_Bh(i)</th>\n",
       "      <th>SpMin1_Bh(m)</th>\n",
       "      <th>SpMin2_Bh(m)</th>\n",
       "      <th>SpMin3_Bh(m)</th>\n",
       "      <th>SpMin4_Bh(m)</th>\n",
       "      <th>SpMin5_Bh(m)</th>\n",
       "      <th>SpMin6_Bh(m)</th>\n",
       "      <th>SpMin7_Bh(m)</th>\n",
       "      <th>SpMin8_Bh(m)</th>\n",
       "      <th>SpMin1_Bh(v)</th>\n",
       "      <th>SpMin2_Bh(v)</th>\n",
       "      <th>SpMin3_Bh(v)</th>\n",
       "      <th>SpMin4_Bh(v)</th>\n",
       "      <th>SpMin5_Bh(v)</th>\n",
       "      <th>SpMin6_Bh(v)</th>\n",
       "      <th>SpMin7_Bh(v)</th>\n",
       "      <th>SpMin8_Bh(v)</th>\n",
       "      <th>SpMin1_Bh(e)</th>\n",
       "      <th>SpMin2_Bh(e)</th>\n",
       "      <th>SpMin3_Bh(e)</th>\n",
       "      <th>SpMin4_Bh(e)</th>\n",
       "      <th>SpMin5_Bh(e)</th>\n",
       "      <th>SpMin6_Bh(e)</th>\n",
       "      <th>SpMin7_Bh(e)</th>\n",
       "      <th>SpMin8_Bh(e)</th>\n",
       "      <th>SpMin1_Bh(p)</th>\n",
       "      <th>SpMin2_Bh(p)</th>\n",
       "      <th>SpMin3_Bh(p)</th>\n",
       "      <th>SpMin4_Bh(p)</th>\n",
       "      <th>SpMin5_Bh(p)</th>\n",
       "      <th>SpMin6_Bh(p)</th>\n",
       "      <th>SpMin7_Bh(p)</th>\n",
       "      <th>SpMin8_Bh(p)</th>\n",
       "      <th>SpMin1_Bh(i)</th>\n",
       "      <th>SpMin2_Bh(i)</th>\n",
       "      <th>SpMin3_Bh(i)</th>\n",
       "      <th>SpMin4_Bh(i)</th>\n",
       "      <th>SpMin5_Bh(i)</th>\n",
       "      <th>SpMin6_Bh(i)</th>\n",
       "      <th>SpMin7_Bh(i)</th>\n",
       "      <th>SpMin8_Bh(i)</th>\n",
       "      <th>P_VSA_m_1</th>\n",
       "      <th>P_VSA_m_2</th>\n",
       "      <th>P_VSA_m_3</th>\n",
       "      <th>P_VSA_m_4</th>\n",
       "      <th>P_VSA_m_5</th>\n",
       "      <th>P_VSA_v_1</th>\n",
       "      <th>P_VSA_v_2</th>\n",
       "      <th>P_VSA_v_3</th>\n",
       "      <th>P_VSA_v_4</th>\n",
       "      <th>P_VSA_e_1</th>\n",
       "      <th>P_VSA_e_2</th>\n",
       "      <th>P_VSA_e_3</th>\n",
       "      <th>P_VSA_e_4</th>\n",
       "      <th>P_VSA_e_5</th>\n",
       "      <th>P_VSA_e_6</th>\n",
       "      <th>P_VSA_p_1</th>\n",
       "      <th>P_VSA_p_2</th>\n",
       "      <th>P_VSA_p_3</th>\n",
       "      <th>P_VSA_p_4</th>\n",
       "      <th>P_VSA_i_1</th>\n",
       "      <th>P_VSA_i_2</th>\n",
       "      <th>P_VSA_i_3</th>\n",
       "      <th>P_VSA_i_4</th>\n",
       "      <th>P_VSA_s_5</th>\n",
       "      <th>P_VSA_s_6</th>\n",
       "      <th>nCp</th>\n",
       "      <th>nCs</th>\n",
       "      <th>nCt</th>\n",
       "      <th>nCq</th>\n",
       "      <th>nCrs</th>\n",
       "      <th>nCrt</th>\n",
       "      <th>nCrq</th>\n",
       "      <th>nCar</th>\n",
       "      <th>nCbH</th>\n",
       "      <th>nCb-</th>\n",
       "      <th>nCconj</th>\n",
       "      <th>nR=Cp</th>\n",
       "      <th>nR=Cs</th>\n",
       "      <th>nR=Ct</th>\n",
       "      <th>nR#CH/X</th>\n",
       "      <th>nR#C-</th>\n",
       "      <th>nRNCS</th>\n",
       "      <th>nRCOOH</th>\n",
       "      <th>nArCOOH</th>\n",
       "      <th>nRCOOR</th>\n",
       "      <th>nArCOOR</th>\n",
       "      <th>nRCONH2</th>\n",
       "      <th>nArCONH2</th>\n",
       "      <th>nRCONHR</th>\n",
       "      <th>nArCONHR</th>\n",
       "      <th>nRCONR2</th>\n",
       "      <th>nArCONR2</th>\n",
       "      <th>nROCON</th>\n",
       "      <th>nArOCON</th>\n",
       "      <th>nRCOX</th>\n",
       "      <th>nRCOSR</th>\n",
       "      <th>nArCOSR</th>\n",
       "      <th>nRCHO</th>\n",
       "      <th>nArCHO</th>\n",
       "      <th>nRCO</th>\n",
       "      <th>nArCO</th>\n",
       "      <th>nCONN</th>\n",
       "      <th>nC=O(O)2</th>\n",
       "      <th>nN=C-N&lt;</th>\n",
       "      <th>nC(=N)N2</th>\n",
       "      <th>nRC=N</th>\n",
       "      <th>nArC=N</th>\n",
       "      <th>nRCNO</th>\n",
       "      <th>nArCNO</th>\n",
       "      <th>nRNH2</th>\n",
       "      <th>nArNH2</th>\n",
       "      <th>nRNHR</th>\n",
       "      <th>nArNHR</th>\n",
       "      <th>nRNR2</th>\n",
       "      <th>nArNR2</th>\n",
       "      <th>nN-N</th>\n",
       "      <th>nN=N</th>\n",
       "      <th>nRCN</th>\n",
       "      <th>nArCN</th>\n",
       "      <th>nN+</th>\n",
       "      <th>nRNHO</th>\n",
       "      <th>nArNHO</th>\n",
       "      <th>nRNNOx</th>\n",
       "      <th>nArNNOx</th>\n",
       "      <th>nArNO</th>\n",
       "      <th>nRNO2</th>\n",
       "      <th>nArNO2</th>\n",
       "      <th>nN(CO)2</th>\n",
       "      <th>nC=N-N&lt;</th>\n",
       "      <th>nROH</th>\n",
       "      <th>nArOH</th>\n",
       "      <th>nOHp</th>\n",
       "      <th>nOHs</th>\n",
       "      <th>nOHt</th>\n",
       "      <th>nROR</th>\n",
       "      <th>nArOR</th>\n",
       "      <th>nO(C=O)2</th>\n",
       "      <th>nSH</th>\n",
       "      <th>nRSR</th>\n",
       "      <th>nRSSR</th>\n",
       "      <th>nSO</th>\n",
       "      <th>nS(=O)2</th>\n",
       "      <th>nSO2</th>\n",
       "      <th>nSO3</th>\n",
       "      <th>nSO4</th>\n",
       "      <th>nSO2N</th>\n",
       "      <th>nCH2RX</th>\n",
       "      <th>nCHR2X</th>\n",
       "      <th>nCR3X</th>\n",
       "      <th>nR=CHX</th>\n",
       "      <th>nR=CRX</th>\n",
       "      <th>nR#CX</th>\n",
       "      <th>nCHRX2</th>\n",
       "      <th>nCR2X2</th>\n",
       "      <th>nR=CX2</th>\n",
       "      <th>nCRX3</th>\n",
       "      <th>nArX</th>\n",
       "      <th>nCXr</th>\n",
       "      <th>nCXr=</th>\n",
       "      <th>nCconjX</th>\n",
       "      <th>nAziridines</th>\n",
       "      <th>nOxiranes</th>\n",
       "      <th>nAzetidines</th>\n",
       "      <th>nOxetanes</th>\n",
       "      <th>nPyrrolidines</th>\n",
       "      <th>nOxolanes</th>\n",
       "      <th>nPyrroles</th>\n",
       "      <th>nPyrazoles</th>\n",
       "      <th>nImidazoles</th>\n",
       "      <th>nFuranes</th>\n",
       "      <th>nThiophenes</th>\n",
       "      <th>nIsoxazoles</th>\n",
       "      <th>nThiazoles</th>\n",
       "      <th>nTriazoles</th>\n",
       "      <th>nPyridines</th>\n",
       "      <th>nPyrimidines</th>\n",
       "      <th>nPyrazines</th>\n",
       "      <th>n135-Triazines</th>\n",
       "      <th>nHDon</th>\n",
       "      <th>nHAcc</th>\n",
       "      <th>C-001</th>\n",
       "      <th>C-002</th>\n",
       "      <th>C-003</th>\n",
       "      <th>C-004</th>\n",
       "      <th>C-005</th>\n",
       "      <th>C-006</th>\n",
       "      <th>C-007</th>\n",
       "      <th>C-008</th>\n",
       "      <th>C-009</th>\n",
       "      <th>C-010</th>\n",
       "      <th>C-011</th>\n",
       "      <th>C-012</th>\n",
       "      <th>C-013</th>\n",
       "      <th>C-014</th>\n",
       "      <th>C-015</th>\n",
       "      <th>C-016</th>\n",
       "      <th>C-017</th>\n",
       "      <th>C-018</th>\n",
       "      <th>C-019</th>\n",
       "      <th>C-020</th>\n",
       "      <th>C-021</th>\n",
       "      <th>C-022</th>\n",
       "      <th>C-023</th>\n",
       "      <th>C-024</th>\n",
       "      <th>C-025</th>\n",
       "      <th>C-026</th>\n",
       "      <th>C-027</th>\n",
       "      <th>C-028</th>\n",
       "      <th>C-029</th>\n",
       "      <th>C-030</th>\n",
       "      <th>C-031</th>\n",
       "      <th>C-032</th>\n",
       "      <th>C-033</th>\n",
       "      <th>C-034</th>\n",
       "      <th>C-035</th>\n",
       "      <th>C-036</th>\n",
       "      <th>C-037</th>\n",
       "      <th>C-038</th>\n",
       "      <th>C-039</th>\n",
       "      <th>C-040</th>\n",
       "      <th>C-041</th>\n",
       "      <th>C-042</th>\n",
       "      <th>C-043</th>\n",
       "      <th>C-044</th>\n",
       "      <th>H-046</th>\n",
       "      <th>H-047</th>\n",
       "      <th>H-048</th>\n",
       "      <th>H-049</th>\n",
       "      <th>H-050</th>\n",
       "      <th>H-051</th>\n",
       "      <th>H-052</th>\n",
       "      <th>H-053</th>\n",
       "      <th>H-054</th>\n",
       "      <th>H-055</th>\n",
       "      <th>O-056</th>\n",
       "      <th>O-057</th>\n",
       "      <th>O-058</th>\n",
       "      <th>O-059</th>\n",
       "      <th>O-060</th>\n",
       "      <th>O-061</th>\n",
       "      <th>O-062</th>\n",
       "      <th>O-063</th>\n",
       "      <th>N-066</th>\n",
       "      <th>N-067</th>\n",
       "      <th>N-068</th>\n",
       "      <th>N-069</th>\n",
       "      <th>N-070</th>\n",
       "      <th>N-071</th>\n",
       "      <th>N-072</th>\n",
       "      <th>N-073</th>\n",
       "      <th>N-074</th>\n",
       "      <th>N-075</th>\n",
       "      <th>N-076</th>\n",
       "      <th>N-077</th>\n",
       "      <th>N-078</th>\n",
       "      <th>N-079</th>\n",
       "      <th>F-081</th>\n",
       "      <th>F-082</th>\n",
       "      <th>F-083</th>\n",
       "      <th>F-084</th>\n",
       "      <th>F-085</th>\n",
       "      <th>Cl-086</th>\n",
       "      <th>Cl-087</th>\n",
       "      <th>Cl-088</th>\n",
       "      <th>Cl-089</th>\n",
       "      <th>Cl-090</th>\n",
       "      <th>Br-091</th>\n",
       "      <th>Br-092</th>\n",
       "      <th>Br-093</th>\n",
       "      <th>Br-094</th>\n",
       "      <th>Br-095</th>\n",
       "      <th>I-096</th>\n",
       "      <th>I-097</th>\n",
       "      <th>I-098</th>\n",
       "      <th>I-099</th>\n",
       "      <th>I-100</th>\n",
       "      <th>S-106</th>\n",
       "      <th>S-107</th>\n",
       "      <th>S-108</th>\n",
       "      <th>S-109</th>\n",
       "      <th>S-110</th>\n",
       "      <th>SsCH3</th>\n",
       "      <th>SdCH2</th>\n",
       "      <th>SssCH2</th>\n",
       "      <th>StCH</th>\n",
       "      <th>SdsCH</th>\n",
       "      <th>SaaCH</th>\n",
       "      <th>SsssCH</th>\n",
       "      <th>SddC</th>\n",
       "      <th>StsC</th>\n",
       "      <th>SdssC</th>\n",
       "      <th>SaasC</th>\n",
       "      <th>SaaaC</th>\n",
       "      <th>SssssC</th>\n",
       "      <th>SsNH2</th>\n",
       "      <th>SssNH</th>\n",
       "      <th>SdNH</th>\n",
       "      <th>SsssN</th>\n",
       "      <th>SdsN</th>\n",
       "      <th>SaaN</th>\n",
       "      <th>StN</th>\n",
       "      <th>SddsN</th>\n",
       "      <th>SaasN</th>\n",
       "      <th>SaaNH</th>\n",
       "      <th>SsOH</th>\n",
       "      <th>SdO</th>\n",
       "      <th>SssO</th>\n",
       "      <th>SaaO</th>\n",
       "      <th>SsSH</th>\n",
       "      <th>SdS</th>\n",
       "      <th>SssS</th>\n",
       "      <th>SaaS</th>\n",
       "      <th>SdssS</th>\n",
       "      <th>SddssS</th>\n",
       "      <th>SsF</th>\n",
       "      <th>SsCl</th>\n",
       "      <th>SsBr</th>\n",
       "      <th>SsI</th>\n",
       "      <th>NsCH3</th>\n",
       "      <th>NdCH2</th>\n",
       "      <th>NssCH2</th>\n",
       "      <th>NtCH</th>\n",
       "      <th>NdsCH</th>\n",
       "      <th>NaaCH</th>\n",
       "      <th>NsssCH</th>\n",
       "      <th>NddC</th>\n",
       "      <th>NtsC</th>\n",
       "      <th>NdssC</th>\n",
       "      <th>NaasC</th>\n",
       "      <th>NaaaC</th>\n",
       "      <th>NssssC</th>\n",
       "      <th>NsNH2</th>\n",
       "      <th>NssNH</th>\n",
       "      <th>NdNH</th>\n",
       "      <th>NsssN</th>\n",
       "      <th>NdsN</th>\n",
       "      <th>NaaN</th>\n",
       "      <th>NtN</th>\n",
       "      <th>NddsN</th>\n",
       "      <th>NaasN</th>\n",
       "      <th>NaaNH</th>\n",
       "      <th>NsOH</th>\n",
       "      <th>NdO</th>\n",
       "      <th>NssO</th>\n",
       "      <th>NaaO</th>\n",
       "      <th>NsSH</th>\n",
       "      <th>NdS</th>\n",
       "      <th>NssS</th>\n",
       "      <th>NaaS</th>\n",
       "      <th>NdssS</th>\n",
       "      <th>NddssS</th>\n",
       "      <th>NsF</th>\n",
       "      <th>NsCl</th>\n",
       "      <th>NsBr</th>\n",
       "      <th>NsI</th>\n",
       "      <th>CATS2D_00_DD</th>\n",
       "      <th>CATS2D_01_DD</th>\n",
       "      <th>CATS2D_02_DD</th>\n",
       "      <th>CATS2D_03_DD</th>\n",
       "      <th>CATS2D_04_DD</th>\n",
       "      <th>CATS2D_05_DD</th>\n",
       "      <th>CATS2D_06_DD</th>\n",
       "      <th>CATS2D_07_DD</th>\n",
       "      <th>CATS2D_08_DD</th>\n",
       "      <th>CATS2D_09_DD</th>\n",
       "      <th>CATS2D_01_DA</th>\n",
       "      <th>CATS2D_02_DA</th>\n",
       "      <th>CATS2D_03_DA</th>\n",
       "      <th>CATS2D_04_DA</th>\n",
       "      <th>CATS2D_05_DA</th>\n",
       "      <th>CATS2D_06_DA</th>\n",
       "      <th>CATS2D_07_DA</th>\n",
       "      <th>CATS2D_08_DA</th>\n",
       "      <th>CATS2D_09_DA</th>\n",
       "      <th>CATS2D_00_DP</th>\n",
       "      <th>CATS2D_01_DP</th>\n",
       "      <th>CATS2D_02_DP</th>\n",
       "      <th>CATS2D_03_DP</th>\n",
       "      <th>CATS2D_04_DP</th>\n",
       "      <th>CATS2D_05_DP</th>\n",
       "      <th>CATS2D_06_DP</th>\n",
       "      <th>CATS2D_07_DP</th>\n",
       "      <th>CATS2D_09_DP</th>\n",
       "      <th>CATS2D_01_DN</th>\n",
       "      <th>CATS2D_02_DN</th>\n",
       "      <th>CATS2D_03_DN</th>\n",
       "      <th>CATS2D_04_DN</th>\n",
       "      <th>CATS2D_05_DN</th>\n",
       "      <th>CATS2D_06_DN</th>\n",
       "      <th>CATS2D_07_DN</th>\n",
       "      <th>CATS2D_08_DN</th>\n",
       "      <th>CATS2D_09_DN</th>\n",
       "      <th>CATS2D_02_DL</th>\n",
       "      <th>CATS2D_03_DL</th>\n",
       "      <th>CATS2D_04_DL</th>\n",
       "      <th>CATS2D_05_DL</th>\n",
       "      <th>CATS2D_06_DL</th>\n",
       "      <th>CATS2D_07_DL</th>\n",
       "      <th>CATS2D_08_DL</th>\n",
       "      <th>CATS2D_09_DL</th>\n",
       "      <th>CATS2D_01_AA</th>\n",
       "      <th>CATS2D_02_AA</th>\n",
       "      <th>CATS2D_03_AA</th>\n",
       "      <th>CATS2D_04_AA</th>\n",
       "      <th>CATS2D_05_AA</th>\n",
       "      <th>CATS2D_06_AA</th>\n",
       "      <th>CATS2D_07_AA</th>\n",
       "      <th>CATS2D_08_AA</th>\n",
       "      <th>CATS2D_09_AA</th>\n",
       "      <th>CATS2D_01_AP</th>\n",
       "      <th>CATS2D_02_AP</th>\n",
       "      <th>CATS2D_03_AP</th>\n",
       "      <th>CATS2D_04_AP</th>\n",
       "      <th>CATS2D_05_AP</th>\n",
       "      <th>CATS2D_06_AP</th>\n",
       "      <th>CATS2D_07_AP</th>\n",
       "      <th>CATS2D_01_AN</th>\n",
       "      <th>CATS2D_02_AN</th>\n",
       "      <th>CATS2D_03_AN</th>\n",
       "      <th>CATS2D_04_AN</th>\n",
       "      <th>CATS2D_05_AN</th>\n",
       "      <th>CATS2D_06_AN</th>\n",
       "      <th>CATS2D_07_AN</th>\n",
       "      <th>CATS2D_08_AN</th>\n",
       "      <th>CATS2D_09_AN</th>\n",
       "      <th>CATS2D_01_AL</th>\n",
       "      <th>CATS2D_02_AL</th>\n",
       "      <th>CATS2D_03_AL</th>\n",
       "      <th>CATS2D_04_AL</th>\n",
       "      <th>CATS2D_05_AL</th>\n",
       "      <th>CATS2D_06_AL</th>\n",
       "      <th>CATS2D_07_AL</th>\n",
       "      <th>CATS2D_08_AL</th>\n",
       "      <th>CATS2D_09_AL</th>\n",
       "      <th>CATS2D_00_PP</th>\n",
       "      <th>CATS2D_02_PP</th>\n",
       "      <th>CATS2D_03_PP</th>\n",
       "      <th>CATS2D_04_PP</th>\n",
       "      <th>CATS2D_05_PP</th>\n",
       "      <th>CATS2D_06_PP</th>\n",
       "      <th>CATS2D_07_PP</th>\n",
       "      <th>CATS2D_09_PP</th>\n",
       "      <th>CATS2D_01_PN</th>\n",
       "      <th>CATS2D_02_PN</th>\n",
       "      <th>CATS2D_04_PN</th>\n",
       "      <th>CATS2D_05_PN</th>\n",
       "      <th>CATS2D_06_PN</th>\n",
       "      <th>CATS2D_02_PL</th>\n",
       "      <th>CATS2D_03_PL</th>\n",
       "      <th>CATS2D_04_PL</th>\n",
       "      <th>CATS2D_05_PL</th>\n",
       "      <th>CATS2D_06_PL</th>\n",
       "      <th>CATS2D_07_PL</th>\n",
       "      <th>CATS2D_08_PL</th>\n",
       "      <th>CATS2D_09_PL</th>\n",
       "      <th>CATS2D_01_NN</th>\n",
       "      <th>CATS2D_02_NN</th>\n",
       "      <th>CATS2D_03_NN</th>\n",
       "      <th>CATS2D_04_NN</th>\n",
       "      <th>CATS2D_05_NN</th>\n",
       "      <th>CATS2D_06_NN</th>\n",
       "      <th>CATS2D_07_NN</th>\n",
       "      <th>CATS2D_08_NN</th>\n",
       "      <th>CATS2D_09_NN</th>\n",
       "      <th>CATS2D_01_NL</th>\n",
       "      <th>CATS2D_02_NL</th>\n",
       "      <th>CATS2D_03_NL</th>\n",
       "      <th>CATS2D_04_NL</th>\n",
       "      <th>CATS2D_05_NL</th>\n",
       "      <th>CATS2D_06_NL</th>\n",
       "      <th>CATS2D_07_NL</th>\n",
       "      <th>CATS2D_08_NL</th>\n",
       "      <th>CATS2D_09_NL</th>\n",
       "      <th>CATS2D_01_LL</th>\n",
       "      <th>CATS2D_02_LL</th>\n",
       "      <th>CATS2D_03_LL</th>\n",
       "      <th>CATS2D_04_LL</th>\n",
       "      <th>CATS2D_05_LL</th>\n",
       "      <th>CATS2D_06_LL</th>\n",
       "      <th>CATS2D_07_LL</th>\n",
       "      <th>CATS2D_08_LL</th>\n",
       "      <th>CATS2D_09_LL</th>\n",
       "      <th>T(N..N)</th>\n",
       "      <th>T(N..O)</th>\n",
       "      <th>T(N..S)</th>\n",
       "      <th>T(N..F)</th>\n",
       "      <th>T(N..Cl)</th>\n",
       "      <th>T(N..Br)</th>\n",
       "      <th>T(N..I)</th>\n",
       "      <th>T(O..O)</th>\n",
       "      <th>T(O..S)</th>\n",
       "      <th>T(O..F)</th>\n",
       "      <th>T(O..Cl)</th>\n",
       "      <th>T(O..Br)</th>\n",
       "      <th>T(O..I)</th>\n",
       "      <th>T(S..S)</th>\n",
       "      <th>T(S..F)</th>\n",
       "      <th>T(S..Cl)</th>\n",
       "      <th>T(F..F)</th>\n",
       "      <th>T(F..Cl)</th>\n",
       "      <th>T(F..Br)</th>\n",
       "      <th>T(Cl..Cl)</th>\n",
       "      <th>T(Cl..Br)</th>\n",
       "      <th>T(Cl..I)</th>\n",
       "      <th>T(Br..Br)</th>\n",
       "      <th>T(I..I)</th>\n",
       "      <th>B01[C-C]</th>\n",
       "      <th>B01[C-N]</th>\n",
       "      <th>B01[C-O]</th>\n",
       "      <th>B01[C-S]</th>\n",
       "      <th>B01[C-F]</th>\n",
       "      <th>B01[C-Cl]</th>\n",
       "      <th>B01[C-Br]</th>\n",
       "      <th>B01[C-I]</th>\n",
       "      <th>B01[N-N]</th>\n",
       "      <th>B01[N-O]</th>\n",
       "      <th>B01[N-S]</th>\n",
       "      <th>B01[N-Cl]</th>\n",
       "      <th>B01[O-O]</th>\n",
       "      <th>B01[O-S]</th>\n",
       "      <th>B01[S-S]</th>\n",
       "      <th>B02[C-C]</th>\n",
       "      <th>B02[C-N]</th>\n",
       "      <th>B02[C-O]</th>\n",
       "      <th>B02[C-S]</th>\n",
       "      <th>B02[C-F]</th>\n",
       "      <th>B02[C-Cl]</th>\n",
       "      <th>B02[C-Br]</th>\n",
       "      <th>B02[C-I]</th>\n",
       "      <th>B02[N-N]</th>\n",
       "      <th>B02[N-O]</th>\n",
       "      <th>B02[N-S]</th>\n",
       "      <th>B02[N-F]</th>\n",
       "      <th>B02[N-Cl]</th>\n",
       "      <th>B02[N-Br]</th>\n",
       "      <th>B02[O-O]</th>\n",
       "      <th>B02[O-S]</th>\n",
       "      <th>B02[O-F]</th>\n",
       "      <th>B02[O-Cl]</th>\n",
       "      <th>B02[S-S]</th>\n",
       "      <th>B02[S-F]</th>\n",
       "      <th>B02[S-Cl]</th>\n",
       "      <th>B02[F-F]</th>\n",
       "      <th>B02[F-Cl]</th>\n",
       "      <th>B02[F-Br]</th>\n",
       "      <th>B02[Cl-Cl]</th>\n",
       "      <th>B02[Cl-Br]</th>\n",
       "      <th>B02[Cl-I]</th>\n",
       "      <th>B02[Br-Br]</th>\n",
       "      <th>B02[I-I]</th>\n",
       "      <th>B03[C-C]</th>\n",
       "      <th>B03[C-N]</th>\n",
       "      <th>B03[C-O]</th>\n",
       "      <th>B03[C-S]</th>\n",
       "      <th>B03[C-F]</th>\n",
       "      <th>B03[C-Cl]</th>\n",
       "      <th>B03[C-Br]</th>\n",
       "      <th>B03[C-I]</th>\n",
       "      <th>B03[N-N]</th>\n",
       "      <th>B03[N-O]</th>\n",
       "      <th>B03[N-S]</th>\n",
       "      <th>B03[N-F]</th>\n",
       "      <th>B03[N-Cl]</th>\n",
       "      <th>B03[N-Br]</th>\n",
       "      <th>B03[O-O]</th>\n",
       "      <th>B03[O-S]</th>\n",
       "      <th>B03[O-F]</th>\n",
       "      <th>B03[O-Cl]</th>\n",
       "      <th>B03[O-Br]</th>\n",
       "      <th>B03[O-I]</th>\n",
       "      <th>B03[S-S]</th>\n",
       "      <th>B03[S-F]</th>\n",
       "      <th>B03[S-Cl]</th>\n",
       "      <th>B03[F-F]</th>\n",
       "      <th>B03[F-Cl]</th>\n",
       "      <th>B03[F-Br]</th>\n",
       "      <th>B03[Cl-Cl]</th>\n",
       "      <th>B03[Cl-Br]</th>\n",
       "      <th>B03[Br-Br]</th>\n",
       "      <th>B04[C-C]</th>\n",
       "      <th>B04[C-N]</th>\n",
       "      <th>B04[C-O]</th>\n",
       "      <th>B04[C-S]</th>\n",
       "      <th>B04[C-F]</th>\n",
       "      <th>B04[C-Cl]</th>\n",
       "      <th>B04[C-Br]</th>\n",
       "      <th>B04[C-I]</th>\n",
       "      <th>B04[N-N]</th>\n",
       "      <th>B04[N-O]</th>\n",
       "      <th>B04[N-S]</th>\n",
       "      <th>B04[N-F]</th>\n",
       "      <th>B04[N-Cl]</th>\n",
       "      <th>B04[N-Br]</th>\n",
       "      <th>B04[N-I]</th>\n",
       "      <th>B04[O-O]</th>\n",
       "      <th>B04[O-S]</th>\n",
       "      <th>B04[O-F]</th>\n",
       "      <th>B04[O-Cl]</th>\n",
       "      <th>B04[O-Br]</th>\n",
       "      <th>B04[O-I]</th>\n",
       "      <th>B04[S-S]</th>\n",
       "      <th>B04[S-F]</th>\n",
       "      <th>B04[S-Cl]</th>\n",
       "      <th>B04[F-F]</th>\n",
       "      <th>B04[F-Cl]</th>\n",
       "      <th>B04[F-Br]</th>\n",
       "      <th>B04[Cl-Cl]</th>\n",
       "      <th>B04[Cl-Br]</th>\n",
       "      <th>B04[Br-Br]</th>\n",
       "      <th>B04[I-I]</th>\n",
       "      <th>B05[C-C]</th>\n",
       "      <th>B05[C-N]</th>\n",
       "      <th>B05[C-O]</th>\n",
       "      <th>B05[C-S]</th>\n",
       "      <th>B05[C-F]</th>\n",
       "      <th>B05[C-Cl]</th>\n",
       "      <th>B05[C-Br]</th>\n",
       "      <th>B05[C-I]</th>\n",
       "      <th>B05[N-N]</th>\n",
       "      <th>B05[N-O]</th>\n",
       "      <th>B05[N-S]</th>\n",
       "      <th>B05[N-F]</th>\n",
       "      <th>B05[N-Cl]</th>\n",
       "      <th>B05[N-Br]</th>\n",
       "      <th>B05[N-I]</th>\n",
       "      <th>B05[O-O]</th>\n",
       "      <th>B05[O-S]</th>\n",
       "      <th>B05[O-F]</th>\n",
       "      <th>B05[O-Cl]</th>\n",
       "      <th>B05[O-Br]</th>\n",
       "      <th>B05[S-S]</th>\n",
       "      <th>B05[S-F]</th>\n",
       "      <th>B05[S-Cl]</th>\n",
       "      <th>B05[F-F]</th>\n",
       "      <th>B05[F-Cl]</th>\n",
       "      <th>B05[F-Br]</th>\n",
       "      <th>B05[Cl-Cl]</th>\n",
       "      <th>B05[Cl-Br]</th>\n",
       "      <th>B05[Br-Br]</th>\n",
       "      <th>B06[C-C]</th>\n",
       "      <th>B06[C-N]</th>\n",
       "      <th>B06[C-O]</th>\n",
       "      <th>B06[C-S]</th>\n",
       "      <th>B06[C-F]</th>\n",
       "      <th>B06[C-Cl]</th>\n",
       "      <th>B06[C-Br]</th>\n",
       "      <th>B06[C-I]</th>\n",
       "      <th>B06[N-N]</th>\n",
       "      <th>B06[N-O]</th>\n",
       "      <th>B06[N-S]</th>\n",
       "      <th>B06[N-F]</th>\n",
       "      <th>B06[N-Cl]</th>\n",
       "      <th>B06[N-Br]</th>\n",
       "      <th>B06[N-I]</th>\n",
       "      <th>B06[O-O]</th>\n",
       "      <th>B06[O-S]</th>\n",
       "      <th>B06[O-F]</th>\n",
       "      <th>B06[O-Cl]</th>\n",
       "      <th>B06[O-Br]</th>\n",
       "      <th>B06[O-I]</th>\n",
       "      <th>B06[S-S]</th>\n",
       "      <th>B06[S-F]</th>\n",
       "      <th>B06[S-Cl]</th>\n",
       "      <th>B06[F-F]</th>\n",
       "      <th>B06[F-Cl]</th>\n",
       "      <th>B06[Cl-Cl]</th>\n",
       "      <th>B06[Cl-Br]</th>\n",
       "      <th>B06[Br-Br]</th>\n",
       "      <th>B07[C-C]</th>\n",
       "      <th>B07[C-N]</th>\n",
       "      <th>B07[C-O]</th>\n",
       "      <th>B07[C-S]</th>\n",
       "      <th>B07[C-F]</th>\n",
       "      <th>B07[C-Cl]</th>\n",
       "      <th>B07[C-Br]</th>\n",
       "      <th>B07[C-I]</th>\n",
       "      <th>B07[N-N]</th>\n",
       "      <th>B07[N-O]</th>\n",
       "      <th>B07[N-S]</th>\n",
       "      <th>B07[N-F]</th>\n",
       "      <th>B07[N-Cl]</th>\n",
       "      <th>B07[N-Br]</th>\n",
       "      <th>B07[O-O]</th>\n",
       "      <th>B07[O-S]</th>\n",
       "      <th>B07[O-F]</th>\n",
       "      <th>B07[O-Cl]</th>\n",
       "      <th>B07[O-Br]</th>\n",
       "      <th>B07[S-S]</th>\n",
       "      <th>B07[S-F]</th>\n",
       "      <th>B07[S-Cl]</th>\n",
       "      <th>B07[F-F]</th>\n",
       "      <th>B07[F-Cl]</th>\n",
       "      <th>B07[Cl-Cl]</th>\n",
       "      <th>B07[Cl-Br]</th>\n",
       "      <th>B07[Br-Br]</th>\n",
       "      <th>B08[C-C]</th>\n",
       "      <th>B08[C-N]</th>\n",
       "      <th>B08[C-O]</th>\n",
       "      <th>B08[C-S]</th>\n",
       "      <th>B08[C-F]</th>\n",
       "      <th>B08[C-Cl]</th>\n",
       "      <th>B08[C-Br]</th>\n",
       "      <th>B08[C-I]</th>\n",
       "      <th>B08[N-N]</th>\n",
       "      <th>B08[N-O]</th>\n",
       "      <th>B08[N-S]</th>\n",
       "      <th>B08[N-F]</th>\n",
       "      <th>B08[N-Cl]</th>\n",
       "      <th>B08[N-Br]</th>\n",
       "      <th>B08[O-O]</th>\n",
       "      <th>B08[O-S]</th>\n",
       "      <th>B08[O-F]</th>\n",
       "      <th>B08[O-Cl]</th>\n",
       "      <th>B08[O-Br]</th>\n",
       "      <th>B08[S-Cl]</th>\n",
       "      <th>B08[F-F]</th>\n",
       "      <th>B08[F-Cl]</th>\n",
       "      <th>B08[Cl-Cl]</th>\n",
       "      <th>B08[Cl-Br]</th>\n",
       "      <th>B08[Br-Br]</th>\n",
       "      <th>B09[C-C]</th>\n",
       "      <th>B09[C-N]</th>\n",
       "      <th>B09[C-O]</th>\n",
       "      <th>B09[C-S]</th>\n",
       "      <th>B09[C-F]</th>\n",
       "      <th>B09[C-Cl]</th>\n",
       "      <th>B09[C-Br]</th>\n",
       "      <th>B09[C-I]</th>\n",
       "      <th>B09[N-N]</th>\n",
       "      <th>B09[N-O]</th>\n",
       "      <th>B09[N-S]</th>\n",
       "      <th>B09[N-F]</th>\n",
       "      <th>B09[N-Cl]</th>\n",
       "      <th>B09[N-Br]</th>\n",
       "      <th>B09[O-O]</th>\n",
       "      <th>B09[O-S]</th>\n",
       "      <th>B09[O-F]</th>\n",
       "      <th>B09[O-Cl]</th>\n",
       "      <th>B09[O-Br]</th>\n",
       "      <th>B09[F-F]</th>\n",
       "      <th>B09[F-Cl]</th>\n",
       "      <th>B09[Cl-Cl]</th>\n",
       "      <th>B09[Br-Br]</th>\n",
       "      <th>B10[C-C]</th>\n",
       "      <th>B10[C-N]</th>\n",
       "      <th>B10[C-O]</th>\n",
       "      <th>B10[C-S]</th>\n",
       "      <th>B10[C-F]</th>\n",
       "      <th>B10[C-Cl]</th>\n",
       "      <th>B10[C-Br]</th>\n",
       "      <th>B10[C-I]</th>\n",
       "      <th>B10[N-N]</th>\n",
       "      <th>B10[N-O]</th>\n",
       "      <th>B10[N-S]</th>\n",
       "      <th>B10[N-F]</th>\n",
       "      <th>B10[N-Cl]</th>\n",
       "      <th>B10[O-O]</th>\n",
       "      <th>B10[O-S]</th>\n",
       "      <th>B10[O-F]</th>\n",
       "      <th>B10[O-Cl]</th>\n",
       "      <th>B10[O-Br]</th>\n",
       "      <th>B10[S-F]</th>\n",
       "      <th>B10[F-F]</th>\n",
       "      <th>B10[F-Cl]</th>\n",
       "      <th>B10[Cl-Cl]</th>\n",
       "      <th>B10[Br-Br]</th>\n",
       "      <th>F01[C-C]</th>\n",
       "      <th>F01[C-N]</th>\n",
       "      <th>F01[C-O]</th>\n",
       "      <th>F01[C-S]</th>\n",
       "      <th>F01[C-F]</th>\n",
       "      <th>F01[C-Cl]</th>\n",
       "      <th>F01[C-Br]</th>\n",
       "      <th>F01[C-I]</th>\n",
       "      <th>F01[N-N]</th>\n",
       "      <th>F01[N-O]</th>\n",
       "      <th>F01[N-S]</th>\n",
       "      <th>F01[N-Cl]</th>\n",
       "      <th>F01[O-O]</th>\n",
       "      <th>F01[O-S]</th>\n",
       "      <th>F01[S-S]</th>\n",
       "      <th>F02[C-C]</th>\n",
       "      <th>F02[C-N]</th>\n",
       "      <th>F02[C-O]</th>\n",
       "      <th>F02[C-S]</th>\n",
       "      <th>F02[C-F]</th>\n",
       "      <th>F02[C-Cl]</th>\n",
       "      <th>F02[C-Br]</th>\n",
       "      <th>F02[C-I]</th>\n",
       "      <th>F02[N-N]</th>\n",
       "      <th>F02[N-O]</th>\n",
       "      <th>F02[N-S]</th>\n",
       "      <th>F02[N-F]</th>\n",
       "      <th>F02[N-Cl]</th>\n",
       "      <th>F02[N-Br]</th>\n",
       "      <th>F02[O-O]</th>\n",
       "      <th>F02[O-S]</th>\n",
       "      <th>F02[O-F]</th>\n",
       "      <th>F02[O-Cl]</th>\n",
       "      <th>F02[S-S]</th>\n",
       "      <th>F02[S-F]</th>\n",
       "      <th>F02[S-Cl]</th>\n",
       "      <th>F02[F-F]</th>\n",
       "      <th>F02[F-Cl]</th>\n",
       "      <th>F02[F-Br]</th>\n",
       "      <th>F02[Cl-Cl]</th>\n",
       "      <th>F02[Cl-Br]</th>\n",
       "      <th>F02[Cl-I]</th>\n",
       "      <th>F02[Br-Br]</th>\n",
       "      <th>F02[I-I]</th>\n",
       "      <th>F03[C-C]</th>\n",
       "      <th>F03[C-N]</th>\n",
       "      <th>F03[C-O]</th>\n",
       "      <th>F03[C-S]</th>\n",
       "      <th>F03[C-F]</th>\n",
       "      <th>F03[C-Cl]</th>\n",
       "      <th>F03[C-Br]</th>\n",
       "      <th>F03[C-I]</th>\n",
       "      <th>F03[N-N]</th>\n",
       "      <th>F03[N-O]</th>\n",
       "      <th>F03[N-S]</th>\n",
       "      <th>F03[N-F]</th>\n",
       "      <th>F03[N-Cl]</th>\n",
       "      <th>F03[N-Br]</th>\n",
       "      <th>F03[O-O]</th>\n",
       "      <th>F03[O-S]</th>\n",
       "      <th>F03[O-F]</th>\n",
       "      <th>F03[O-Cl]</th>\n",
       "      <th>F03[O-Br]</th>\n",
       "      <th>F03[O-I]</th>\n",
       "      <th>F03[S-S]</th>\n",
       "      <th>F03[S-F]</th>\n",
       "      <th>F03[S-Cl]</th>\n",
       "      <th>F03[F-F]</th>\n",
       "      <th>F03[F-Cl]</th>\n",
       "      <th>F03[F-Br]</th>\n",
       "      <th>F03[Cl-Cl]</th>\n",
       "      <th>F03[Cl-Br]</th>\n",
       "      <th>F03[Br-Br]</th>\n",
       "      <th>F04[C-C]</th>\n",
       "      <th>F04[C-N]</th>\n",
       "      <th>F04[C-O]</th>\n",
       "      <th>F04[C-S]</th>\n",
       "      <th>F04[C-F]</th>\n",
       "      <th>F04[C-Cl]</th>\n",
       "      <th>F04[C-Br]</th>\n",
       "      <th>F04[C-I]</th>\n",
       "      <th>F04[N-N]</th>\n",
       "      <th>F04[N-O]</th>\n",
       "      <th>F04[N-S]</th>\n",
       "      <th>F04[N-F]</th>\n",
       "      <th>F04[N-Cl]</th>\n",
       "      <th>F04[N-Br]</th>\n",
       "      <th>F04[N-I]</th>\n",
       "      <th>F04[O-O]</th>\n",
       "      <th>F04[O-S]</th>\n",
       "      <th>F04[O-F]</th>\n",
       "      <th>F04[O-Cl]</th>\n",
       "      <th>F04[O-Br]</th>\n",
       "      <th>F04[O-I]</th>\n",
       "      <th>F04[S-S]</th>\n",
       "      <th>F04[S-F]</th>\n",
       "      <th>F04[S-Cl]</th>\n",
       "      <th>F04[F-F]</th>\n",
       "      <th>F04[F-Cl]</th>\n",
       "      <th>F04[F-Br]</th>\n",
       "      <th>F04[Cl-Cl]</th>\n",
       "      <th>F04[Cl-Br]</th>\n",
       "      <th>F04[Br-Br]</th>\n",
       "      <th>F04[I-I]</th>\n",
       "      <th>F05[C-C]</th>\n",
       "      <th>F05[C-N]</th>\n",
       "      <th>F05[C-O]</th>\n",
       "      <th>F05[C-S]</th>\n",
       "      <th>F05[C-F]</th>\n",
       "      <th>F05[C-Cl]</th>\n",
       "      <th>F05[C-Br]</th>\n",
       "      <th>F05[C-I]</th>\n",
       "      <th>F05[N-N]</th>\n",
       "      <th>F05[N-O]</th>\n",
       "      <th>F05[N-S]</th>\n",
       "      <th>F05[N-F]</th>\n",
       "      <th>F05[N-Cl]</th>\n",
       "      <th>F05[N-Br]</th>\n",
       "      <th>F05[N-I]</th>\n",
       "      <th>F05[O-O]</th>\n",
       "      <th>F05[O-S]</th>\n",
       "      <th>F05[O-F]</th>\n",
       "      <th>F05[O-Cl]</th>\n",
       "      <th>F05[O-Br]</th>\n",
       "      <th>F05[S-S]</th>\n",
       "      <th>F05[S-F]</th>\n",
       "      <th>F05[S-Cl]</th>\n",
       "      <th>F05[F-F]</th>\n",
       "      <th>F05[F-Cl]</th>\n",
       "      <th>F05[F-Br]</th>\n",
       "      <th>F05[Cl-Cl]</th>\n",
       "      <th>F05[Cl-Br]</th>\n",
       "      <th>F05[Br-Br]</th>\n",
       "      <th>F06[C-C]</th>\n",
       "      <th>F06[C-N]</th>\n",
       "      <th>F06[C-O]</th>\n",
       "      <th>F06[C-S]</th>\n",
       "      <th>F06[C-F]</th>\n",
       "      <th>F06[C-Cl]</th>\n",
       "      <th>F06[C-Br]</th>\n",
       "      <th>F06[C-I]</th>\n",
       "      <th>F06[N-N]</th>\n",
       "      <th>F06[N-O]</th>\n",
       "      <th>F06[N-S]</th>\n",
       "      <th>F06[N-F]</th>\n",
       "      <th>F06[N-Cl]</th>\n",
       "      <th>F06[N-Br]</th>\n",
       "      <th>F06[N-I]</th>\n",
       "      <th>F06[O-O]</th>\n",
       "      <th>F06[O-S]</th>\n",
       "      <th>F06[O-F]</th>\n",
       "      <th>F06[O-Cl]</th>\n",
       "      <th>F06[O-Br]</th>\n",
       "      <th>F06[O-I]</th>\n",
       "      <th>F06[S-S]</th>\n",
       "      <th>F06[S-F]</th>\n",
       "      <th>F06[S-Cl]</th>\n",
       "      <th>F06[F-F]</th>\n",
       "      <th>F06[F-Cl]</th>\n",
       "      <th>F06[Cl-Cl]</th>\n",
       "      <th>F06[Cl-Br]</th>\n",
       "      <th>F06[Br-Br]</th>\n",
       "      <th>F07[C-C]</th>\n",
       "      <th>F07[C-N]</th>\n",
       "      <th>F07[C-O]</th>\n",
       "      <th>F07[C-S]</th>\n",
       "      <th>F07[C-F]</th>\n",
       "      <th>F07[C-Cl]</th>\n",
       "      <th>F07[C-Br]</th>\n",
       "      <th>F07[C-I]</th>\n",
       "      <th>F07[N-N]</th>\n",
       "      <th>F07[N-O]</th>\n",
       "      <th>F07[N-S]</th>\n",
       "      <th>F07[N-F]</th>\n",
       "      <th>F07[N-Cl]</th>\n",
       "      <th>F07[N-Br]</th>\n",
       "      <th>F07[O-O]</th>\n",
       "      <th>F07[O-S]</th>\n",
       "      <th>F07[O-F]</th>\n",
       "      <th>F07[O-Cl]</th>\n",
       "      <th>F07[O-Br]</th>\n",
       "      <th>F07[S-S]</th>\n",
       "      <th>F07[S-F]</th>\n",
       "      <th>F07[S-Cl]</th>\n",
       "      <th>F07[F-F]</th>\n",
       "      <th>F07[F-Cl]</th>\n",
       "      <th>F07[Cl-Cl]</th>\n",
       "      <th>F07[Cl-Br]</th>\n",
       "      <th>F07[Br-Br]</th>\n",
       "      <th>F08[C-C]</th>\n",
       "      <th>F08[C-N]</th>\n",
       "      <th>F08[C-O]</th>\n",
       "      <th>F08[C-S]</th>\n",
       "      <th>F08[C-F]</th>\n",
       "      <th>F08[C-Cl]</th>\n",
       "      <th>F08[C-Br]</th>\n",
       "      <th>F08[C-I]</th>\n",
       "      <th>F08[N-N]</th>\n",
       "      <th>F08[N-O]</th>\n",
       "      <th>F08[N-S]</th>\n",
       "      <th>F08[N-F]</th>\n",
       "      <th>F08[N-Cl]</th>\n",
       "      <th>F08[N-Br]</th>\n",
       "      <th>F08[O-O]</th>\n",
       "      <th>F08[O-S]</th>\n",
       "      <th>F08[O-F]</th>\n",
       "      <th>F08[O-Cl]</th>\n",
       "      <th>F08[O-Br]</th>\n",
       "      <th>F08[S-Cl]</th>\n",
       "      <th>F08[F-F]</th>\n",
       "      <th>F08[F-Cl]</th>\n",
       "      <th>F08[Cl-Cl]</th>\n",
       "      <th>F08[Cl-Br]</th>\n",
       "      <th>F08[Br-Br]</th>\n",
       "      <th>F09[C-C]</th>\n",
       "      <th>F09[C-N]</th>\n",
       "      <th>F09[C-O]</th>\n",
       "      <th>F09[C-S]</th>\n",
       "      <th>F09[C-F]</th>\n",
       "      <th>F09[C-Cl]</th>\n",
       "      <th>F09[C-Br]</th>\n",
       "      <th>F09[C-I]</th>\n",
       "      <th>F09[N-N]</th>\n",
       "      <th>F09[N-O]</th>\n",
       "      <th>F09[N-S]</th>\n",
       "      <th>F09[N-F]</th>\n",
       "      <th>F09[N-Cl]</th>\n",
       "      <th>F09[N-Br]</th>\n",
       "      <th>F09[O-O]</th>\n",
       "      <th>F09[O-S]</th>\n",
       "      <th>F09[O-F]</th>\n",
       "      <th>F09[O-Cl]</th>\n",
       "      <th>F09[O-Br]</th>\n",
       "      <th>F09[F-F]</th>\n",
       "      <th>F09[F-Cl]</th>\n",
       "      <th>F09[Cl-Cl]</th>\n",
       "      <th>F09[Br-Br]</th>\n",
       "      <th>F10[C-C]</th>\n",
       "      <th>F10[C-N]</th>\n",
       "      <th>F10[C-O]</th>\n",
       "      <th>F10[C-S]</th>\n",
       "      <th>F10[C-F]</th>\n",
       "      <th>F10[C-Cl]</th>\n",
       "      <th>F10[C-Br]</th>\n",
       "      <th>F10[C-I]</th>\n",
       "      <th>F10[N-N]</th>\n",
       "      <th>F10[N-O]</th>\n",
       "      <th>F10[N-S]</th>\n",
       "      <th>F10[N-F]</th>\n",
       "      <th>F10[N-Cl]</th>\n",
       "      <th>F10[O-O]</th>\n",
       "      <th>F10[O-S]</th>\n",
       "      <th>F10[O-F]</th>\n",
       "      <th>F10[O-Cl]</th>\n",
       "      <th>F10[O-Br]</th>\n",
       "      <th>F10[S-F]</th>\n",
       "      <th>F10[F-F]</th>\n",
       "      <th>F10[F-Cl]</th>\n",
       "      <th>F10[Cl-Cl]</th>\n",
       "      <th>F10[Br-Br]</th>\n",
       "      <th>Uc</th>\n",
       "      <th>Ui</th>\n",
       "      <th>Hy</th>\n",
       "      <th>TPSA(NO)</th>\n",
       "      <th>TPSA(Tot)</th>\n",
       "      <th>MLOGP</th>\n",
       "      <th>MLOGP2</th>\n",
       "      <th>SAtot</th>\n",
       "      <th>SAacc</th>\n",
       "      <th>SAdon</th>\n",
       "      <th>Vx</th>\n",
       "      <th>VvdwMG</th>\n",
       "      <th>VvdwZAZ</th>\n",
       "      <th>PDI</th>\n",
       "      <th>BLTF96</th>\n",
       "      <th>BLTD48</th>\n",
       "      <th>BLTA96</th>\n",
       "      <th>cRo5</th>\n",
       "      <th>DLS_01</th>\n",
       "      <th>DLS_02</th>\n",
       "      <th>DLS_03</th>\n",
       "      <th>DLS_04</th>\n",
       "      <th>DLS_05</th>\n",
       "      <th>DLS_06</th>\n",
       "      <th>DLS_07</th>\n",
       "      <th>DLS_cons</th>\n",
       "      <th>LLS_01</th>\n",
       "      <th>LLS_02</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>methane</th>\n",
       "      <td>C</td>\n",
       "      <td>11.208749</td>\n",
       "      <td>11.176453</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>16.05</td>\n",
       "      <td>3.210</td>\n",
       "      <td>2.054</td>\n",
       "      <td>4.767</td>\n",
       "      <td>2.523</td>\n",
       "      <td>5.830</td>\n",
       "      <td>0.411</td>\n",
       "      <td>0.953</td>\n",
       "      <td>0.505</td>\n",
       "      <td>1.166</td>\n",
       "      <td>5.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>80.0</td>\n",
       "      <td>20.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>11.610</td>\n",
       "      <td>3.610</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.258</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.610</td>\n",
       "      <td>3.610</td>\n",
       "      <td>1.288</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.600</td>\n",
       "      <td>1.600</td>\n",
       "      <td>2.064</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.361</td>\n",
       "      <td>0.361</td>\n",
       "      <td>0.129</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.290</td>\n",
       "      <td>0.042</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.720</td>\n",
       "      <td>0.348</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.562</td>\n",
       "      <td>1.844</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.925</td>\n",
       "      <td>0.626</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.763</td>\n",
       "      <td>2.277</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>0.537</td>\n",
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       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>-1.000</td>\n",
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       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>-1.000</td>\n",
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       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>-1.000</td>\n",
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       "      <td>-1.000</td>\n",
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       "      <td>-1.000</td>\n",
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       "      <td>2.500</td>\n",
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       "      <td>2.500</td>\n",
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       "      <td>2.500</td>\n",
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       "      <td>2.500</td>\n",
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       "      <td>2.500</td>\n",
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       "      <td>0.000</td>\n",
       "      <td>2.790</td>\n",
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       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.864</td>\n",
       "      <td>0.262</td>\n",
       "      <td>0.262</td>\n",
       "      <td>0.262</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.173</td>\n",
       "      <td>0.941</td>\n",
       "      <td>0.941</td>\n",
       "      <td>0.941</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.913</td>\n",
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       "      <td>0.380</td>\n",
       "      <td>0.380</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.00</td>\n",
       "      <td>3.308</td>\n",
       "      <td>1.207</td>\n",
       "      <td>1.207</td>\n",
       "      <td>1.207</td>\n",
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       "      <td>1.703</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.115</td>\n",
       "      <td>1.243</td>\n",
       "      <td>62.200</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>41.445</td>\n",
       "      <td>20.363</td>\n",
       "      <td>25.86</td>\n",
       "      <td>0.666</td>\n",
       "      <td>-2.34</td>\n",
       "      <td>-2.38</td>\n",
       "      <td>-2.35</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.65</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ethane</th>\n",
       "      <td>CC</td>\n",
       "      <td>10.895310</td>\n",
       "      <td>10.871072</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>30.08</td>\n",
       "      <td>3.760</td>\n",
       "      <td>3.580</td>\n",
       "      <td>7.651</td>\n",
       "      <td>4.284</td>\n",
       "      <td>9.246</td>\n",
       "      <td>0.448</td>\n",
       "      <td>0.956</td>\n",
       "      <td>0.536</td>\n",
       "      <td>1.156</td>\n",
       "      <td>8.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>75.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.450</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.134</td>\n",
       "      <td>4.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>1.414</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.405</td>\n",
       "      <td>0.402</td>\n",
       "      <td>-0.805</td>\n",
       "      <td>0.500</td>\n",
       "      <td>7.500</td>\n",
       "      <td>0.730</td>\n",
       "      <td>0.125</td>\n",
       "      <td>1.012</td>\n",
       "      <td>0.693</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.091</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>24.000</td>\n",
       "      <td>6.490</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>6.490</td>\n",
       "      <td>6.490</td>\n",
       "      <td>6.490</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.104</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.689</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.918</td>\n",
       "      <td>0.436</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.275</td>\n",
       "      <td>1.098</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.035</td>\n",
       "      <td>2.483</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.455</td>\n",
       "      <td>1.424</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.224</td>\n",
       "      <td>2.833</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.416</td>\n",
       "      <td>1.258</td>\n",
       "      <td>0.472</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.916</td>\n",
       "      <td>0.814</td>\n",
       "      <td>0.305</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.631</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.757</td>\n",
       "      <td>3.085</td>\n",
       "      <td>88.277</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>64.850</td>\n",
       "      <td>29.955</td>\n",
       "      <td>43.16</td>\n",
       "      <td>0.735</td>\n",
       "      <td>-2.88</td>\n",
       "      <td>-2.99</td>\n",
       "      <td>-2.99</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>propane</th>\n",
       "      <td>CCC</td>\n",
       "      <td>11.151950</td>\n",
       "      <td>11.107460</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>44.11</td>\n",
       "      <td>4.010</td>\n",
       "      <td>5.107</td>\n",
       "      <td>10.534</td>\n",
       "      <td>6.046</td>\n",
       "      <td>12.661</td>\n",
       "      <td>0.464</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.550</td>\n",
       "      <td>1.151</td>\n",
       "      <td>11.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>72.7</td>\n",
       "      <td>27.3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>2.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>0.333</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.250</td>\n",
       "      <td>0.125</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.728</td>\n",
       "      <td>5.500</td>\n",
       "      <td>1.833</td>\n",
       "      <td>2.231</td>\n",
       "      <td>1.155</td>\n",
       "      <td>0.342</td>\n",
       "      <td>-0.243</td>\n",
       "      <td>0.646</td>\n",
       "      <td>0.286</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.109</td>\n",
       "      <td>0.049</td>\n",
       "      <td>-0.747</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.946</td>\n",
       "      <td>2.197</td>\n",
       "      <td>2.565</td>\n",
       "      <td>2.833</td>\n",
       "      <td>3.219</td>\n",
       "      <td>3.497</td>\n",
       "      <td>3.892</td>\n",
       "      <td>4.174</td>\n",
       "      <td>4.575</td>\n",
       "      <td>1.609</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.197</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.833</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.497</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.174</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.743</td>\n",
       "      <td>1.946</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.777</td>\n",
       "      <td>1.606</td>\n",
       "      <td>38.054</td>\n",
       "      <td>9.299</td>\n",
       "      <td>0.845</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.500</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.561</td>\n",
       "      <td>2.755</td>\n",
       "      <td>6.000</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.500</td>\n",
       "      <td>2.755</td>\n",
       "      <td>1.363</td>\n",
       "      <td>0.662</td>\n",
       "      <td>4.174</td>\n",
       "      <td>2.042</td>\n",
       "      <td>1.704</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.845</td>\n",
       "      <td>1.096</td>\n",
       "      <td>1.686</td>\n",
       "      <td>1.371</td>\n",
       "      <td>0.477</td>\n",
       "      <td>0.000</td>\n",
       "      <td>9.299</td>\n",
       "      <td>12.054</td>\n",
       "      <td>18.544</td>\n",
       "      <td>15.085</td>\n",
       "      <td>5.247</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.244</td>\n",
       "      <td>0.317</td>\n",
       "      <td>0.487</td>\n",
       "      <td>0.396</td>\n",
       "      <td>0.138</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.614</td>\n",
       "      <td>2.364</td>\n",
       "      <td>1.774</td>\n",
       "      <td>2.088</td>\n",
       "      <td>2.982</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.254</td>\n",
       "      <td>0.330</td>\n",
       "      <td>0.507</td>\n",
       "      <td>0.413</td>\n",
       "      <td>0.144</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.301</td>\n",
       "      <td>1.061</td>\n",
       "      <td>0.463</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.631</td>\n",
       "      <td>1.633</td>\n",
       "      <td>1.228</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.355</td>\n",
       "      <td>2.869</td>\n",
       "      <td>2.850</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.799</td>\n",
       "      <td>1.920</td>\n",
       "      <td>1.614</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.539</td>\n",
       "      <td>3.190</td>\n",
       "      <td>3.248</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.219</td>\n",
       "      <td>2.544</td>\n",
       "      <td>1.747</td>\n",
       "      <td>0.562</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.435</td>\n",
       "      <td>1.646</td>\n",
       "      <td>1.130</td>\n",
       "      <td>0.363</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.009</td>\n",
       "      <td>0.010</td>\n",
       "      <td>0.007</td>\n",
       "      <td>0.002</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.014</td>\n",
       "      <td>1.163</td>\n",
       "      <td>0.799</td>\n",
       "      <td>0.257</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.114</td>\n",
       "      <td>0.131</td>\n",
       "      <td>0.090</td>\n",
       "      <td>0.029</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.267</td>\n",
       "      <td>-0.262</td>\n",
       "      <td>-0.083</td>\n",
       "      <td>0.375</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.267</td>\n",
       "      <td>-0.262</td>\n",
       "      <td>-0.083</td>\n",
       "      <td>0.375</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.267</td>\n",
       "      <td>-0.262</td>\n",
       "      <td>-0.083</td>\n",
       "      <td>0.375</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>-0.267</td>\n",
       "      <td>-0.262</td>\n",
       "      <td>-0.083</td>\n",
       "      <td>0.375</td>\n",
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       "      <td>-0.267</td>\n",
       "      <td>-0.262</td>\n",
       "      <td>-0.083</td>\n",
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       "      <td>1.833</td>\n",
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       "      <td>1.833</td>\n",
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       "      <td>1.833</td>\n",
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       "      <td>1.833</td>\n",
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       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.792</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.276</td>\n",
       "      <td>5.180</td>\n",
       "      <td>114.354</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>88.256</td>\n",
       "      <td>39.547</td>\n",
       "      <td>60.46</td>\n",
       "      <td>0.772</td>\n",
       "      <td>-3.32</td>\n",
       "      <td>-3.48</td>\n",
       "      <td>-3.51</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>butane</th>\n",
       "      <td>CCCC</td>\n",
       "      <td>11.380748</td>\n",
       "      <td>11.330604</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>58.14</td>\n",
       "      <td>4.153</td>\n",
       "      <td>6.634</td>\n",
       "      <td>13.418</td>\n",
       "      <td>7.807</td>\n",
       "      <td>16.076</td>\n",
       "      <td>0.474</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.558</td>\n",
       "      <td>1.148</td>\n",
       "      <td>14.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>13.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.077</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>71.4</td>\n",
       "      <td>28.6</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.000</td>\n",
       "      <td>3.378</td>\n",
       "      <td>3.000</td>\n",
       "      <td>0.417</td>\n",
       "      <td>0.167</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.181</td>\n",
       "      <td>0.181</td>\n",
       "      <td>0.722</td>\n",
       "      <td>1.802</td>\n",
       "      <td>7.000</td>\n",
       "      <td>1.750</td>\n",
       "      <td>3.047</td>\n",
       "      <td>1.821</td>\n",
       "      <td>0.288</td>\n",
       "      <td>0.144</td>\n",
       "      <td>-0.454</td>\n",
       "      <td>0.165</td>\n",
       "      <td>7.250</td>\n",
       "      <td>1.488</td>\n",
       "      <td>0.019</td>\n",
       "      <td>0.495</td>\n",
       "      <td>1.386</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.833</td>\n",
       "      <td>3.296</td>\n",
       "      <td>3.761</td>\n",
       "      <td>4.234</td>\n",
       "      <td>4.710</td>\n",
       "      <td>5.187</td>\n",
       "      <td>5.666</td>\n",
       "      <td>6.146</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.708</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.611</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.554</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.509</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.100</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.063</td>\n",
       "      <td>1.753</td>\n",
       "      <td>53.303</td>\n",
       "      <td>12.084</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.459</td>\n",
       "      <td>2.446</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.971</td>\n",
       "      <td>8.755</td>\n",
       "      <td>24.464</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.918</td>\n",
       "      <td>4.000</td>\n",
       "      <td>1.750</td>\n",
       "      <td>0.906</td>\n",
       "      <td>6.056</td>\n",
       "      <td>1.089</td>\n",
       "      <td>1.328</td>\n",
       "      <td>3.132</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.149</td>\n",
       "      <td>1.842</td>\n",
       "      <td>1.842</td>\n",
       "      <td>1.441</td>\n",
       "      <td>0.524</td>\n",
       "      <td>12.084</td>\n",
       "      <td>16.084</td>\n",
       "      <td>25.793</td>\n",
       "      <td>25.793</td>\n",
       "      <td>20.178</td>\n",
       "      <td>7.334</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.302</td>\n",
       "      <td>0.484</td>\n",
       "      <td>0.484</td>\n",
       "      <td>0.379</td>\n",
       "      <td>0.138</td>\n",
       "      <td>2.944</td>\n",
       "      <td>2.659</td>\n",
       "      <td>1.965</td>\n",
       "      <td>1.965</td>\n",
       "      <td>2.366</td>\n",
       "      <td>3.283</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.310</td>\n",
       "      <td>0.498</td>\n",
       "      <td>0.498</td>\n",
       "      <td>0.389</td>\n",
       "      <td>0.142</td>\n",
       "      <td>1.577</td>\n",
       "      <td>1.443</td>\n",
       "      <td>1.083</td>\n",
       "      <td>0.463</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.892</td>\n",
       "      <td>1.980</td>\n",
       "      <td>1.748</td>\n",
       "      <td>1.228</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.597</td>\n",
       "      <td>3.148</td>\n",
       "      <td>3.243</td>\n",
       "      <td>2.850</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.055</td>\n",
       "      <td>2.250</td>\n",
       "      <td>2.095</td>\n",
       "      <td>1.614</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.777</td>\n",
       "      <td>3.452</td>\n",
       "      <td>3.622</td>\n",
       "      <td>3.248</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.996</td>\n",
       "      <td>3.801</td>\n",
       "      <td>3.236</td>\n",
       "      <td>1.849</td>\n",
       "      <td>0.616</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.938</td>\n",
       "      <td>2.458</td>\n",
       "      <td>2.093</td>\n",
       "      <td>1.196</td>\n",
       "      <td>0.399</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.012</td>\n",
       "      <td>0.015</td>\n",
       "      <td>0.013</td>\n",
       "      <td>0.007</td>\n",
       "      <td>0.002</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.370</td>\n",
       "      <td>1.738</td>\n",
       "      <td>1.479</td>\n",
       "      <td>0.845</td>\n",
       "      <td>0.282</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.154</td>\n",
       "      <td>0.195</td>\n",
       "      <td>0.166</td>\n",
       "      <td>0.095</td>\n",
       "      <td>0.032</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.242</td>\n",
       "      <td>-0.041</td>\n",
       "      <td>-0.067</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.242</td>\n",
       "      <td>-0.041</td>\n",
       "      <td>-0.067</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.242</td>\n",
       "      <td>-0.041</td>\n",
       "      <td>-0.067</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.242</td>\n",
       "      <td>-0.041</td>\n",
       "      <td>-0.067</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.242</td>\n",
       "      <td>-0.041</td>\n",
       "      <td>-0.067</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.327</td>\n",
       "      <td>0.843</td>\n",
       "      <td>0.758</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.327</td>\n",
       "      <td>0.843</td>\n",
       "      <td>0.758</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.327</td>\n",
       "      <td>0.843</td>\n",
       "      <td>0.758</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.327</td>\n",
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       "      <td>3.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.861</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.729</td>\n",
       "      <td>7.447</td>\n",
       "      <td>140.430</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>111.661</td>\n",
       "      <td>49.140</td>\n",
       "      <td>77.76</td>\n",
       "      <td>0.795</td>\n",
       "      <td>-3.71</td>\n",
       "      <td>-3.91</td>\n",
       "      <td>-3.96</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.77</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-methylpropane</th>\n",
       "      <td>CC(C)C</td>\n",
       "      <td>11.304097</td>\n",
       "      <td>11.607236</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>58.14</td>\n",
       "      <td>4.153</td>\n",
       "      <td>6.634</td>\n",
       "      <td>13.418</td>\n",
       "      <td>7.807</td>\n",
       "      <td>16.076</td>\n",
       "      <td>0.474</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.558</td>\n",
       "      <td>1.148</td>\n",
       "      <td>14.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>13.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>71.4</td>\n",
       "      <td>28.6</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>1.333</td>\n",
       "      <td>3.378</td>\n",
       "      <td>1.333</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.167</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.960</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.833</td>\n",
       "      <td>2.987</td>\n",
       "      <td>1.837</td>\n",
       "      <td>0.267</td>\n",
       "      <td>0.154</td>\n",
       "      <td>-0.455</td>\n",
       "      <td>0.164</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.481</td>\n",
       "      <td>0.019</td>\n",
       "      <td>0.497</td>\n",
       "      <td>1.386</td>\n",
       "      <td>2.565</td>\n",
       "      <td>2.944</td>\n",
       "      <td>3.611</td>\n",
       "      <td>4.007</td>\n",
       "      <td>4.691</td>\n",
       "      <td>5.094</td>\n",
       "      <td>5.784</td>\n",
       "      <td>6.188</td>\n",
       "      <td>6.880</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.944</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.007</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.094</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.188</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.687</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.045</td>\n",
       "      <td>1.788</td>\n",
       "      <td>53.303</td>\n",
       "      <td>12.084</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.000</td>\n",
       "      <td>2.503</td>\n",
       "      <td>0.811</td>\n",
       "      <td>1.971</td>\n",
       "      <td>6.000</td>\n",
       "      <td>22.529</td>\n",
       "      <td>0.811</td>\n",
       "      <td>1.792</td>\n",
       "      <td>3.245</td>\n",
       "      <td>1.328</td>\n",
       "      <td>0.929</td>\n",
       "      <td>5.795</td>\n",
       "      <td>1.592</td>\n",
       "      <td>1.496</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.095</td>\n",
       "      <td>1.430</td>\n",
       "      <td>1.158</td>\n",
       "      <td>0.410</td>\n",
       "      <td>0.000</td>\n",
       "      <td>12.084</td>\n",
       "      <td>15.329</td>\n",
       "      <td>20.019</td>\n",
       "      <td>16.211</td>\n",
       "      <td>5.737</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.288</td>\n",
       "      <td>0.376</td>\n",
       "      <td>0.304</td>\n",
       "      <td>0.108</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.944</td>\n",
       "      <td>2.712</td>\n",
       "      <td>2.377</td>\n",
       "      <td>2.649</td>\n",
       "      <td>3.398</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.296</td>\n",
       "      <td>0.386</td>\n",
       "      <td>0.313</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.577</td>\n",
       "      <td>1.624</td>\n",
       "      <td>0.947</td>\n",
       "      <td>0.175</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.892</td>\n",
       "      <td>2.052</td>\n",
       "      <td>1.851</td>\n",
       "      <td>1.055</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.597</td>\n",
       "      <td>3.148</td>\n",
       "      <td>3.256</td>\n",
       "      <td>3.217</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.055</td>\n",
       "      <td>2.290</td>\n",
       "      <td>2.215</td>\n",
       "      <td>1.592</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.777</td>\n",
       "      <td>3.454</td>\n",
       "      <td>3.580</td>\n",
       "      <td>3.698</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.996</td>\n",
       "      <td>3.955</td>\n",
       "      <td>3.698</td>\n",
       "      <td>1.849</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.938</td>\n",
       "      <td>2.558</td>\n",
       "      <td>2.392</td>\n",
       "      <td>1.196</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.012</td>\n",
       "      <td>0.016</td>\n",
       "      <td>0.015</td>\n",
       "      <td>0.007</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.370</td>\n",
       "      <td>1.808</td>\n",
       "      <td>1.691</td>\n",
       "      <td>0.845</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.154</td>\n",
       "      <td>0.203</td>\n",
       "      <td>0.190</td>\n",
       "      <td>0.095</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.038</td>\n",
       "      <td>-0.533</td>\n",
       "      <td>0.400</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.037</td>\n",
       "      <td>-0.533</td>\n",
       "      <td>0.400</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.038</td>\n",
       "      <td>-0.533</td>\n",
       "      <td>0.400</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.038</td>\n",
       "      <td>-0.533</td>\n",
       "      <td>0.400</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.192</td>\n",
       "      <td>-0.038</td>\n",
       "      <td>-0.533</td>\n",
       "      <td>0.400</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.138</td>\n",
       "      <td>1.517</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.138</td>\n",
       "      <td>1.517</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.138</td>\n",
       "      <td>1.517</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.138</td>\n",
       "      <td>1.517</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.750</td>\n",
       "      <td>1.138</td>\n",
       "      <td>1.517</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.5</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.500</td>\n",
       "      <td>3.487</td>\n",
       "      <td>2.499</td>\n",
       "      <td>2.499</td>\n",
       "      <td>1.169</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>0.083</td>\n",
       "      <td>3.522</td>\n",
       "      <td>2.570</td>\n",
       "      <td>2.570</td>\n",
       "      <td>1.279</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.861</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.729</td>\n",
       "      <td>7.447</td>\n",
       "      <td>144.187</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>111.661</td>\n",
       "      <td>49.140</td>\n",
       "      <td>77.76</td>\n",
       "      <td>0.774</td>\n",
       "      <td>-3.71</td>\n",
       "      <td>-3.91</td>\n",
       "      <td>-3.96</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                 SMILES    Kh_mean   Kh_first  Varying_1  Varying_2  \\\n",
       "methane               C  11.208749  11.176453          0          0   \n",
       "ethane               CC  10.895310  10.871072          0          0   \n",
       "propane             CCC  11.151950  11.107460          0          0   \n",
       "butane             CCCC  11.380748  11.330604          0          0   \n",
       "2-methylpropane  CC(C)C  11.304097  11.607236          1          1   \n",
       "\n",
       "                 Varying_3  Varying_4  Varying_5  Varying_6  Varying_7  \\\n",
       "methane                  0          0          0          0          0   \n",
       "ethane                   0          0          0          0          0   \n",
       "propane                  0          0          0          0          0   \n",
       "butane                   0          0          0          0          0   \n",
       "2-methylpropane          0          0          0          0          0   \n",
       "\n",
       "                 Varying_8  Varying_9     MW    AMW     Sv      Se     Sp  \\\n",
       "methane                  0          0  16.05  3.210  2.054   4.767  2.523   \n",
       "ethane                   0          0  30.08  3.760  3.580   7.651  4.284   \n",
       "propane                  0          0  44.11  4.010  5.107  10.534  6.046   \n",
       "butane                   0          0  58.14  4.153  6.634  13.418  7.807   \n",
       "2-methylpropane          0          0  58.14  4.153  6.634  13.418  7.807   \n",
       "\n",
       "                     Si     Mv     Me     Mp     Mi   nAT  nSK   nBT  nBO  \\\n",
       "methane           5.830  0.411  0.953  0.505  1.166   5.0  1.0   4.0  0.0   \n",
       "ethane            9.246  0.448  0.956  0.536  1.156   8.0  2.0   7.0  1.0   \n",
       "propane          12.661  0.464  0.958  0.550  1.151  11.0  3.0  10.0  2.0   \n",
       "butane           16.076  0.474  0.958  0.558  1.148  14.0  4.0  13.0  3.0   \n",
       "2-methylpropane  16.076  0.474  0.958  0.558  1.148  14.0  4.0  13.0  3.0   \n",
       "\n",
       "                 nBM  SCBO  RBN    RBF  nDB  nTB  nAB    nH   nC   nN   nO  \\\n",
       "methane          0.0   0.0  0.0  0.000  0.0  0.0  0.0   4.0  1.0  0.0  0.0   \n",
       "ethane           0.0   1.0  0.0  0.000  0.0  0.0  0.0   6.0  2.0  0.0  0.0   \n",
       "propane          0.0   2.0  0.0  0.000  0.0  0.0  0.0   8.0  3.0  0.0  0.0   \n",
       "butane           0.0   3.0  1.0  0.077  0.0  0.0  0.0  10.0  4.0  0.0  0.0   \n",
       "2-methylpropane  0.0   3.0  0.0  0.000  0.0  0.0  0.0  10.0  4.0  0.0  0.0   \n",
       "\n",
       "                  nS   nF  nCL  nBR   nI  nHM  nHet   nX    H%    C%   N%  \\\n",
       "methane          0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0  80.0  20.0  0.0   \n",
       "ethane           0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0  75.0  25.0  0.0   \n",
       "propane          0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0  72.7  27.3  0.0   \n",
       "butane           0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0  71.4  28.6  0.0   \n",
       "2-methylpropane  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0  71.4  28.6  0.0   \n",
       "\n",
       "                  O%   X%  nCsp3  nCsp2  nCsp  nCIC  nCIR  TRS  Rperim  Rbrid  \\\n",
       "methane          0.0  0.0    1.0    0.0   0.0   0.0   0.0  0.0     0.0    0.0   \n",
       "ethane           0.0  0.0    2.0    0.0   0.0   0.0   0.0  0.0     0.0    0.0   \n",
       "propane          0.0  0.0    3.0    0.0   0.0   0.0   0.0  0.0     0.0    0.0   \n",
       "butane           0.0  0.0    4.0    0.0   0.0   0.0   0.0  0.0     0.0    0.0   \n",
       "2-methylpropane  0.0  0.0    4.0    0.0   0.0   0.0   0.0  0.0     0.0    0.0   \n",
       "\n",
       "                 MCD  RFD  RCI  NRS  NNRS  nR03  nR04  nR05  nR06  nR07  nR08  \\\n",
       "methane          0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "ethane           0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "propane          0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "butane           0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "2-methylpropane  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "\n",
       "                 nR09  nR10  nR11  nR12  nBnz  ARR  D/Dtr03  D/Dtr04  D/Dtr05  \\\n",
       "methane           0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "ethane            0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "propane           0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "butane            0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "2-methylpropane   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "\n",
       "                 D/Dtr06  D/Dtr07  D/Dtr08  D/Dtr09  D/Dtr10  D/Dtr11  \\\n",
       "methane              0.0      0.0      0.0      0.0      0.0      0.0   \n",
       "ethane               0.0      0.0      0.0      0.0      0.0      0.0   \n",
       "propane              0.0      0.0      0.0      0.0      0.0      0.0   \n",
       "butane               0.0      0.0      0.0      0.0      0.0      0.0   \n",
       "2-methylpropane      0.0      0.0      0.0      0.0      0.0      0.0   \n",
       "\n",
       "                 D/Dtr12   Wap  S1K    S2K    S3K    PHI    PW2    PW3  PW4  \\\n",
       "methane              0.0   0.0  1.0  0.000  0.000  0.000  0.000  0.000  0.0   \n",
       "ethane               0.0   1.0  2.0  1.000  1.450  1.000  0.000  0.000  0.0   \n",
       "propane              0.0   4.0  3.0  2.000  2.000  2.000  0.333  0.000  0.0   \n",
       "butane               0.0  10.0  4.0  3.000  3.378  3.000  0.417  0.167  0.0   \n",
       "2-methylpropane      0.0   9.0  4.0  1.333  3.378  1.333  0.500  0.000  0.0   \n",
       "\n",
       "                 PW5  MAXDN  MAXDP   DELS    TIE  Psi_i_s  Psi_i_A  Psi_i_0  \\\n",
       "methane          0.0  0.000  0.000  0.000  0.000    0.000    0.000    0.000   \n",
       "ethane           0.0  0.000  0.000  0.000  0.134    4.000    2.000    1.414   \n",
       "propane          0.0  0.250  0.125  0.500  0.728    5.500    1.833    2.231   \n",
       "butane           0.0  0.181  0.181  0.722  1.802    7.000    1.750    3.047   \n",
       "2-methylpropane  0.0  0.500  0.167  1.000  1.960    7.333    1.833    2.987   \n",
       "\n",
       "                 Psi_i_1  Psi_i_t  Psi_i_0d  Psi_i_1d  Psi_i_1s  Psi_e_A  \\\n",
       "methane            0.000    0.000     0.000     0.000     0.000    0.000   \n",
       "ethane             0.500    0.405     0.402    -0.805     0.500    7.500   \n",
       "propane            1.155    0.342    -0.243     0.646     0.286    7.333   \n",
       "butane             1.821    0.288     0.144    -0.454     0.165    7.250   \n",
       "2-methylpropane    1.837    0.267     0.154    -0.455     0.164    7.333   \n",
       "\n",
       "                 Psi_e_0  Psi_e_t  Psi_e_0d  MWC01  MWC02  MWC03  MWC04  \\\n",
       "methane            0.000    0.000     0.000  0.000  0.000  0.000  0.000   \n",
       "ethane             0.730    0.125     1.012  0.693  1.099  1.099  1.099   \n",
       "propane            1.109    0.049    -0.747  1.099  1.946  2.197  2.565   \n",
       "butane             1.488    0.019     0.495  1.386  2.398  2.833  3.296   \n",
       "2-methylpropane    1.481    0.019     0.497  1.386  2.565  2.944  3.611   \n",
       "\n",
       "                 MWC05  MWC06  MWC07  MWC08  MWC09  MWC10  SRW02  SRW03  \\\n",
       "methane          0.000  0.000  0.000  0.000  0.000  0.000  0.000    0.0   \n",
       "ethane           1.099  1.099  1.099  1.099  1.099  1.099  1.099    0.0   \n",
       "propane          2.833  3.219  3.497  3.892  4.174  4.575  1.609    0.0   \n",
       "butane           3.761  4.234  4.710  5.187  5.666  6.146  1.946    0.0   \n",
       "2-methylpropane  4.007  4.691  5.094  5.784  6.188  6.880  1.946    0.0   \n",
       "\n",
       "                 SRW04  SRW05  SRW06  SRW07  SRW08  SRW09  SRW10  MPC01  \\\n",
       "methane          0.000    0.0  0.000    0.0  0.000    0.0  0.000  0.000   \n",
       "ethane           1.099    0.0  1.099    0.0  1.099    0.0  1.099  0.693   \n",
       "propane          2.197    0.0  2.833    0.0  3.497    0.0  4.174  1.099   \n",
       "butane           2.708    0.0  3.611    0.0  4.554    0.0  5.509  1.386   \n",
       "2-methylpropane  2.944    0.0  4.007    0.0  5.094    0.0  6.188  1.386   \n",
       "\n",
       "                 MPC02  MPC03  MPC04  MPC05  MPC06  MPC07  MPC08  MPC09  \\\n",
       "methane          0.000  0.000    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane           0.000  0.000    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane          0.693  0.000    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane           1.099  0.693    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane  1.386  0.000    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 MPC10  piPC01  piPC02  piPC03  piPC04  piPC05  piPC06  \\\n",
       "methane            0.0   0.000   0.000   0.000     0.0     0.0     0.0   \n",
       "ethane             0.0   0.693   0.000   0.000     0.0     0.0     0.0   \n",
       "propane            0.0   1.099   0.693   0.000     0.0     0.0     0.0   \n",
       "butane             0.0   1.386   1.099   0.693     0.0     0.0     0.0   \n",
       "2-methylpropane    0.0   1.386   1.386   0.000     0.0     0.0     0.0   \n",
       "\n",
       "                 piPC07  piPC08  piPC09  piPC10    TWC    TPC   piID  PCD  \\\n",
       "methane             0.0     0.0     0.0     0.0  0.693  0.000  0.000  0.0   \n",
       "ethane              0.0     0.0     0.0     0.0  3.091  1.386  1.386  0.0   \n",
       "propane             0.0     0.0     0.0     0.0  5.743  1.946  1.946  0.0   \n",
       "butane              0.0     0.0     0.0     0.0  7.100  2.398  2.398  0.0   \n",
       "2-methylpropane     0.0     0.0     0.0     0.0  7.687  2.398  2.398  0.0   \n",
       "\n",
       "                   CID    BID    ISIZ     IAC    AAC    IDE    IDM   IDDE  \\\n",
       "methane          0.000  0.000  11.610   3.610  0.722  0.000  0.000  0.000   \n",
       "ethane           1.386  1.386  24.000   6.490  0.811  0.000  0.000  0.000   \n",
       "propane          1.777  1.606  38.054   9.299  0.845  0.918  1.500  0.918   \n",
       "butane           2.063  1.753  53.303  12.084  0.863  1.459  2.446  1.000   \n",
       "2-methylpropane  2.045  1.788  53.303  12.084  0.863  1.000  2.503  0.811   \n",
       "\n",
       "                  IDDM   IDET    IDMT   IVDE   IVDM    S0K  HVcpx  HDcpx  \\\n",
       "methane          0.000  0.000   0.000  0.000  0.000  0.000  0.000  0.000   \n",
       "ethane           1.000  0.000   0.000  0.000  1.000  0.000  1.000  0.000   \n",
       "propane          1.561  2.755   6.000  0.918  1.500  2.755  1.363  0.662   \n",
       "butane           1.971  8.755  24.464  1.000  1.918  4.000  1.750  0.906   \n",
       "2-methylpropane  1.971  6.000  22.529  0.811  1.792  3.245  1.328  0.929   \n",
       "\n",
       "                 Uindex  Vindex  Xindex  Yindex    IC0    IC1    IC2    IC3  \\\n",
       "methane           0.000   0.000   0.000   0.000  0.722  0.722  0.258  0.000   \n",
       "ethane            0.000   0.000   0.000   0.000  0.811  0.811  0.811  0.311   \n",
       "propane           4.174   2.042   1.704   0.000  0.845  1.096  1.686  1.371   \n",
       "butane            6.056   1.089   1.328   3.132  0.863  1.149  1.842  1.842   \n",
       "2-methylpropane   5.795   1.592   1.496   0.000  0.863  1.095  1.430  1.158   \n",
       "\n",
       "                   IC4    IC5    TIC0    TIC1    TIC2    TIC3    TIC4   TIC5  \\\n",
       "methane          0.000  0.000   3.610   3.610   1.288   0.000   0.000  0.000   \n",
       "ethane           0.000  0.000   6.490   6.490   6.490   2.490   0.000  0.000   \n",
       "propane          0.477  0.000   9.299  12.054  18.544  15.085   5.247  0.000   \n",
       "butane           1.441  0.524  12.084  16.084  25.793  25.793  20.178  7.334   \n",
       "2-methylpropane  0.410  0.000  12.084  15.329  20.019  16.211   5.737  0.000   \n",
       "\n",
       "                  SIC0   SIC1   SIC2   SIC3   SIC4   SIC5   CIC0   CIC1  \\\n",
       "methane          0.311  0.311  0.111  0.000  0.000  0.000  1.600  1.600   \n",
       "ethane           0.270  0.270  0.270  0.104  0.000  0.000  2.189  2.189   \n",
       "propane          0.244  0.317  0.487  0.396  0.138  0.000  2.614  2.364   \n",
       "butane           0.227  0.302  0.484  0.484  0.379  0.138  2.944  2.659   \n",
       "2-methylpropane  0.227  0.288  0.376  0.304  0.108  0.000  2.944  2.712   \n",
       "\n",
       "                  CIC2   CIC3   CIC4   CIC5   BIC0   BIC1   BIC2   BIC3  \\\n",
       "methane          2.064  0.000  0.000  0.000  0.361  0.361  0.129  0.000   \n",
       "ethane           2.189  2.689  0.000  0.000  0.289  0.289  0.289  0.111   \n",
       "propane          1.774  2.088  2.982  0.000  0.254  0.330  0.507  0.413   \n",
       "butane           1.965  1.965  2.366  3.283  0.233  0.310  0.498  0.498   \n",
       "2-methylpropane  2.377  2.649  3.398  0.000  0.233  0.296  0.386  0.313   \n",
       "\n",
       "                  BIC4   BIC5  ATS1m  ATS2m  ATS3m  ATS4m  ATS5m  ATS6m  \\\n",
       "methane          0.000  0.000  0.290  0.042  0.000  0.000  0.000    0.0   \n",
       "ethane           0.000  0.000  0.918  0.436  0.062  0.000  0.000    0.0   \n",
       "propane          0.144  0.000  1.301  1.061  0.463  0.062  0.000    0.0   \n",
       "butane           0.389  0.142  1.577  1.443  1.083  0.463  0.062    0.0   \n",
       "2-methylpropane  0.111  0.000  1.577  1.624  0.947  0.175  0.000    0.0   \n",
       "\n",
       "                 ATS7m  ATS8m  ATS1v  ATS2v  ATS3v  ATS4v  ATS5v  ATS6v  \\\n",
       "methane            0.0    0.0  0.720  0.348  0.000  0.000  0.000    0.0   \n",
       "ethane             0.0    0.0  1.275  1.098  0.485  0.000  0.000    0.0   \n",
       "propane            0.0    0.0  1.631  1.633  1.228  0.485  0.000    0.0   \n",
       "butane             0.0    0.0  1.892  1.980  1.748  1.228  0.485    0.0   \n",
       "2-methylpropane    0.0    0.0  1.892  2.052  1.851  1.055  0.000    0.0   \n",
       "\n",
       "                 ATS7v  ATS8v  ATS1e  ATS2e  ATS3e  ATS4e  ATS5e  ATS6e  \\\n",
       "methane            0.0    0.0  1.562  1.844  0.000  0.000  0.000    0.0   \n",
       "ethane             0.0    0.0  2.035  2.483  2.195  0.000  0.000    0.0   \n",
       "propane            0.0    0.0  2.355  2.869  2.850  2.195  0.000    0.0   \n",
       "butane             0.0    0.0  2.597  3.148  3.243  2.850  2.195    0.0   \n",
       "2-methylpropane    0.0    0.0  2.597  3.148  3.256  3.217  0.000    0.0   \n",
       "\n",
       "                 ATS7e  ATS8e  ATS1p  ATS2p  ATS3p  ATS4p  ATS5p  ATS6p  \\\n",
       "methane            0.0    0.0  0.925  0.626  0.000  0.000  0.000    0.0   \n",
       "ethane             0.0    0.0  1.455  1.424  0.835  0.000  0.000    0.0   \n",
       "propane            0.0    0.0  1.799  1.920  1.614  0.835  0.000    0.0   \n",
       "butane             0.0    0.0  2.055  2.250  2.095  1.614  0.835    0.0   \n",
       "2-methylpropane    0.0    0.0  2.055  2.290  2.215  1.592  0.000    0.0   \n",
       "\n",
       "                 ATS7p  ATS8p  ATS1i  ATS2i  ATS3i  ATS4i  ATS5i  ATS6i  \\\n",
       "methane            0.0    0.0  1.763  2.277  0.000  0.000  0.000    0.0   \n",
       "ethane             0.0    0.0  2.224  2.833  2.648  0.000  0.000    0.0   \n",
       "propane            0.0    0.0  2.539  3.190  3.248  2.648  0.000    0.0   \n",
       "butane             0.0    0.0  2.777  3.452  3.622  3.248  2.648    0.0   \n",
       "2-methylpropane    0.0    0.0  2.777  3.454  3.580  3.698  0.000    0.0   \n",
       "\n",
       "                 ATS7i  ATS8i  ATSC1m  ATSC2m  ATSC3m  ATSC4m  ATSC5m  ATSC6m  \\\n",
       "methane            0.0    0.0   0.537   0.201   0.000   0.000   0.000     0.0   \n",
       "ethane             0.0    0.0   1.416   1.258   0.472   0.000   0.000     0.0   \n",
       "propane            0.0    0.0   2.219   2.544   1.747   0.562   0.000     0.0   \n",
       "butane             0.0    0.0   2.996   3.801   3.236   1.849   0.616     0.0   \n",
       "2-methylpropane    0.0    0.0   2.996   3.955   3.698   1.849   0.000     0.0   \n",
       "\n",
       "                 ATSC7m  ATSC8m  ATSC1v  ATSC2v  ATSC3v  ATSC4v  ATSC5v  \\\n",
       "methane             0.0     0.0   0.347   0.130   0.000   0.000   0.000   \n",
       "ethane              0.0     0.0   0.916   0.814   0.305   0.000   0.000   \n",
       "propane             0.0     0.0   1.435   1.646   1.130   0.363   0.000   \n",
       "butane              0.0     0.0   1.938   2.458   2.093   1.196   0.399   \n",
       "2-methylpropane     0.0     0.0   1.938   2.558   2.392   1.196   0.000   \n",
       "\n",
       "                 ATSC6v  ATSC7v  ATSC8v  ATSC1e  ATSC2e  ATSC3e  ATSC4e  \\\n",
       "methane             0.0     0.0     0.0   0.002   0.001   0.000   0.000   \n",
       "ethane              0.0     0.0     0.0   0.006   0.005   0.002   0.000   \n",
       "propane             0.0     0.0     0.0   0.009   0.010   0.007   0.002   \n",
       "butane              0.0     0.0     0.0   0.012   0.015   0.013   0.007   \n",
       "2-methylpropane     0.0     0.0     0.0   0.012   0.016   0.015   0.007   \n",
       "\n",
       "                 ATSC5e  ATSC6e  ATSC7e  ATSC8e  ATSC1p  ATSC2p  ATSC3p  \\\n",
       "methane           0.000     0.0     0.0     0.0   0.245   0.092   0.000   \n",
       "ethane            0.000     0.0     0.0     0.0   0.647   0.575   0.216   \n",
       "propane           0.000     0.0     0.0     0.0   1.014   1.163   0.799   \n",
       "butane            0.002     0.0     0.0     0.0   1.370   1.738   1.479   \n",
       "2-methylpropane   0.000     0.0     0.0     0.0   1.370   1.808   1.691   \n",
       "\n",
       "                 ATSC4p  ATSC5p  ATSC6p  ATSC7p  ATSC8p  ATSC1i  ATSC2i  \\\n",
       "methane           0.000   0.000     0.0     0.0     0.0   0.028   0.010   \n",
       "ethane            0.000   0.000     0.0     0.0     0.0   0.073   0.065   \n",
       "propane           0.257   0.000     0.0     0.0     0.0   0.114   0.131   \n",
       "butane            0.845   0.282     0.0     0.0     0.0   0.154   0.195   \n",
       "2-methylpropane   0.845   0.000     0.0     0.0     0.0   0.154   0.203   \n",
       "\n",
       "                 ATSC3i  ATSC4i  ATSC5i  ATSC6i  ATSC7i  ATSC8i  MATS1m  \\\n",
       "methane           0.000   0.000   0.000     0.0     0.0     0.0  -1.000   \n",
       "ethane            0.024   0.000   0.000     0.0     0.0     0.0  -0.429   \n",
       "propane           0.090   0.029   0.000     0.0     0.0     0.0  -0.267   \n",
       "butane            0.166   0.095   0.032     0.0     0.0     0.0  -0.192   \n",
       "2-methylpropane   0.190   0.095   0.000     0.0     0.0     0.0  -0.192   \n",
       "\n",
       "                 MATS2m  MATS3m  MATS4m  MATS5m  MATS6m  MATS7m  MATS8m  \\\n",
       "methane           0.250   0.000   0.000     0.0     0.0     0.0     0.0   \n",
       "ethane           -0.333   0.333   0.000     0.0     0.0     0.0     0.0   \n",
       "propane          -0.262  -0.083   0.375     0.0     0.0     0.0     0.0   \n",
       "butane           -0.242  -0.041  -0.067     0.4     0.0     0.0     0.0   \n",
       "2-methylpropane  -0.038  -0.533   0.400     0.0     0.0     0.0     0.0   \n",
       "\n",
       "                 MATS1v  MATS2v  MATS3v  MATS4v  MATS5v  MATS6v  MATS7v  \\\n",
       "methane          -1.000   0.250   0.000   0.000     0.0     0.0     0.0   \n",
       "ethane           -0.429  -0.333   0.333   0.000     0.0     0.0     0.0   \n",
       "propane          -0.267  -0.262  -0.083   0.375     0.0     0.0     0.0   \n",
       "butane           -0.192  -0.242  -0.041  -0.067     0.4     0.0     0.0   \n",
       "2-methylpropane  -0.192  -0.037  -0.533   0.400     0.0     0.0     0.0   \n",
       "\n",
       "                 MATS8v  MATS1e  MATS2e  MATS3e  MATS4e  MATS5e  MATS6e  \\\n",
       "methane             0.0  -1.000   0.250   0.000   0.000     0.0     0.0   \n",
       "ethane              0.0  -0.429  -0.333   0.333   0.000     0.0     0.0   \n",
       "propane             0.0  -0.267  -0.262  -0.083   0.375     0.0     0.0   \n",
       "butane              0.0  -0.192  -0.242  -0.041  -0.067     0.4     0.0   \n",
       "2-methylpropane     0.0  -0.192  -0.038  -0.533   0.400     0.0     0.0   \n",
       "\n",
       "                 MATS7e  MATS8e  MATS1p  MATS2p  MATS3p  MATS4p  MATS5p  \\\n",
       "methane             0.0     0.0  -1.000   0.250   0.000   0.000     0.0   \n",
       "ethane              0.0     0.0  -0.429  -0.333   0.333   0.000     0.0   \n",
       "propane             0.0     0.0  -0.267  -0.262  -0.083   0.375     0.0   \n",
       "butane              0.0     0.0  -0.192  -0.242  -0.041  -0.067     0.4   \n",
       "2-methylpropane     0.0     0.0  -0.192  -0.038  -0.533   0.400     0.0   \n",
       "\n",
       "                 MATS6p  MATS7p  MATS8p  MATS1i  MATS2i  MATS3i  MATS4i  \\\n",
       "methane             0.0     0.0     0.0  -1.000   0.250   0.000   0.000   \n",
       "ethane              0.0     0.0     0.0  -0.429  -0.333   0.333   0.000   \n",
       "propane             0.0     0.0     0.0  -0.267  -0.262  -0.083   0.375   \n",
       "butane              0.0     0.0     0.0  -0.192  -0.242  -0.041  -0.067   \n",
       "2-methylpropane     0.0     0.0     0.0  -0.192  -0.038  -0.533   0.400   \n",
       "\n",
       "                 MATS5i  MATS6i  MATS7i  MATS8i  GATS1m  GATS2m  GATS3m  \\\n",
       "methane             0.0     0.0     0.0     0.0   2.500   0.000   0.000   \n",
       "ethane              0.0     0.0     0.0     0.0   2.000   1.167   0.000   \n",
       "propane             0.0     0.0     0.0     0.0   1.833   1.273   0.764   \n",
       "butane              0.4     0.0     0.0     0.0   1.750   1.327   0.843   \n",
       "2-methylpropane     0.0     0.0     0.0     0.0   1.750   1.138   1.517   \n",
       "\n",
       "                 GATS4m  GATS5m  GATS6m  GATS7m  GATS8m  GATS1v  GATS2v  \\\n",
       "methane           0.000     0.0     0.0     0.0     0.0   2.500   0.000   \n",
       "ethane            0.000     0.0     0.0     0.0     0.0   2.000   1.167   \n",
       "propane           0.000     0.0     0.0     0.0     0.0   1.833   1.273   \n",
       "butane            0.758     0.0     0.0     0.0     0.0   1.750   1.327   \n",
       "2-methylpropane   0.000     0.0     0.0     0.0     0.0   1.750   1.138   \n",
       "\n",
       "                 GATS3v  GATS4v  GATS5v  GATS6v  GATS7v  GATS8v  GATS1e  \\\n",
       "methane           0.000   0.000     0.0     0.0     0.0     0.0   2.500   \n",
       "ethane            0.000   0.000     0.0     0.0     0.0     0.0   2.000   \n",
       "propane           0.764   0.000     0.0     0.0     0.0     0.0   1.833   \n",
       "butane            0.843   0.758     0.0     0.0     0.0     0.0   1.750   \n",
       "2-methylpropane   1.517   0.000     0.0     0.0     0.0     0.0   1.750   \n",
       "\n",
       "                 GATS2e  GATS3e  GATS4e  GATS5e  GATS6e  GATS7e  GATS8e  \\\n",
       "methane           0.000   0.000   0.000     0.0     0.0     0.0     0.0   \n",
       "ethane            1.167   0.000   0.000     0.0     0.0     0.0     0.0   \n",
       "propane           1.273   0.764   0.000     0.0     0.0     0.0     0.0   \n",
       "butane            1.327   0.843   0.758     0.0     0.0     0.0     0.0   \n",
       "2-methylpropane   1.138   1.517   0.000     0.0     0.0     0.0     0.0   \n",
       "\n",
       "                 GATS1p  GATS2p  GATS3p  GATS4p  GATS5p  GATS6p  GATS7p  \\\n",
       "methane           2.500   0.000   0.000   0.000     0.0     0.0     0.0   \n",
       "ethane            2.000   1.167   0.000   0.000     0.0     0.0     0.0   \n",
       "propane           1.833   1.273   0.764   0.000     0.0     0.0     0.0   \n",
       "butane            1.750   1.327   0.843   0.758     0.0     0.0     0.0   \n",
       "2-methylpropane   1.750   1.138   1.517   0.000     0.0     0.0     0.0   \n",
       "\n",
       "                 GATS8p  GATS1i  GATS2i  GATS3i  GATS4i  GATS5i  GATS6i  \\\n",
       "methane             0.0   2.500   0.000   0.000   0.000     0.0     0.0   \n",
       "ethane              0.0   2.000   1.167   0.000   0.000     0.0     0.0   \n",
       "propane             0.0   1.833   1.273   0.764   0.000     0.0     0.0   \n",
       "butane              0.0   1.750   1.327   0.843   0.758     0.0     0.0   \n",
       "2-methylpropane     0.0   1.750   1.138   1.517   0.000     0.0     0.0   \n",
       "\n",
       "                 GATS7i  GATS8i  GGI1   GGI2  GGI3  GGI4  GGI5  GGI6  GGI7  \\\n",
       "methane             0.0     0.0   0.0  0.000   0.0   0.0   0.0   0.0   0.0   \n",
       "ethane              0.0     0.0   0.0  0.000   0.0   0.0   0.0   0.0   0.0   \n",
       "propane             0.0     0.0   0.5  0.000   0.0   0.0   0.0   0.0   0.0   \n",
       "butane              0.0     0.0   0.5  0.222   0.0   0.0   0.0   0.0   0.0   \n",
       "2-methylpropane     0.0     0.0   1.5  0.000   0.0   0.0   0.0   0.0   0.0   \n",
       "\n",
       "                 GGI8  GGI9  GGI10   JGI1   JGI2  JGI3  JGI4  JGI5  JGI6  \\\n",
       "methane           0.0   0.0    0.0  0.000  0.000   0.0   0.0   0.0   0.0   \n",
       "ethane            0.0   0.0    0.0  0.000  0.000   0.0   0.0   0.0   0.0   \n",
       "propane           0.0   0.0    0.0  0.250  0.000   0.0   0.0   0.0   0.0   \n",
       "butane            0.0   0.0    0.0  0.167  0.111   0.0   0.0   0.0   0.0   \n",
       "2-methylpropane   0.0   0.0    0.0  0.500  0.000   0.0   0.0   0.0   0.0   \n",
       "\n",
       "                 JGI7  JGI8  JGI9  JGI10    JGT  SpMax1_Bh(m)  SpMax2_Bh(m)  \\\n",
       "methane           0.0   0.0   0.0    0.0  0.000         2.790         0.083   \n",
       "ethane            0.0   0.0   0.0    0.0  0.000         3.178         1.946   \n",
       "propane           0.0   0.0   0.0    0.0  0.250         3.357         2.499   \n",
       "butane            0.0   0.0   0.0    0.0  0.278         3.456         2.830   \n",
       "2-methylpropane   0.0   0.0   0.0    0.0  0.500         3.487         2.499   \n",
       "\n",
       "                 SpMax3_Bh(m)  SpMax4_Bh(m)  SpMax5_Bh(m)  SpMax6_Bh(m)  \\\n",
       "methane                 0.083         0.083         0.000         0.000   \n",
       "ethane                  0.083         0.083         0.083         0.083   \n",
       "propane                 1.566         0.083         0.083         0.083   \n",
       "butane                  2.032         1.403         0.083         0.083   \n",
       "2-methylpropane         2.499         1.169         0.083         0.083   \n",
       "\n",
       "                 SpMax7_Bh(m)  SpMax8_Bh(m)  SpMax1_Bh(v)  SpMax2_Bh(v)  \\\n",
       "methane                 0.000         0.000         2.864         0.262   \n",
       "ethane                  0.000         0.000         3.229         2.039   \n",
       "propane                 0.083         0.083         3.399         2.570   \n",
       "butane                  0.083         0.083         3.493         2.887   \n",
       "2-methylpropane         0.083         0.083         3.522         2.570   \n",
       "\n",
       "                 SpMax3_Bh(v)  SpMax4_Bh(v)  SpMax5_Bh(v)  SpMax6_Bh(v)  \\\n",
       "methane                 0.262         0.262         0.000         0.000   \n",
       "ethane                  0.262         0.262         0.262         0.262   \n",
       "propane                 1.669         0.262         0.262         0.262   \n",
       "butane                  2.115         1.513         0.262         0.262   \n",
       "2-methylpropane         2.570         1.279         0.262         0.262   \n",
       "\n",
       "                 SpMax7_Bh(v)  SpMax8_Bh(v)  SpMax1_Bh(e)  SpMax2_Bh(e)  \\\n",
       "methane                 0.000         0.000         3.173         0.941   \n",
       "ethane                  0.000         0.000         3.452         2.431   \n",
       "propane                 0.262         0.262         3.585         2.874   \n",
       "butane                  0.262         0.262         3.661         3.138   \n",
       "2-methylpropane         0.262         0.262         3.681         2.874   \n",
       "\n",
       "                 SpMax3_Bh(e)  SpMax4_Bh(e)  SpMax5_Bh(e)  SpMax6_Bh(e)  \\\n",
       "methane                 0.941         0.941         0.000         0.000   \n",
       "ethane                  0.941         0.941         0.941         0.941   \n",
       "propane                 2.100         0.941         0.941         0.941   \n",
       "butane                  2.470         1.966         0.941         0.941   \n",
       "2-methylpropane         2.874         1.736         0.941         0.941   \n",
       "\n",
       "                 SpMax7_Bh(e)  SpMax8_Bh(e)  SpMax1_Bh(p)  SpMax2_Bh(p)  \\\n",
       "methane                 0.000         0.000         2.913         0.380   \n",
       "ethane                  0.000         0.000         3.264         2.103   \n",
       "propane                 0.941         0.941         3.428         2.618   \n",
       "butane                  0.941         0.941         3.519         2.926   \n",
       "2-methylpropane         0.941         0.941         3.547         2.618   \n",
       "\n",
       "                 SpMax3_Bh(p)  SpMax4_Bh(p)  SpMax5_Bh(p)  SpMax6_Bh(p)  \\\n",
       "methane                 0.380         0.380          0.00          0.00   \n",
       "ethane                  0.380         0.380          0.38          0.38   \n",
       "propane                 1.739         0.380          0.38          0.38   \n",
       "butane                  2.172         1.587          0.38          0.38   \n",
       "2-methylpropane         2.618         1.353          0.38          0.38   \n",
       "\n",
       "                 SpMax7_Bh(p)  SpMax8_Bh(p)  SpMax1_Bh(i)  SpMax2_Bh(i)  \\\n",
       "methane                  0.00          0.00         3.308         1.207   \n",
       "ethane                   0.00          0.00         3.554         2.600   \n",
       "propane                  0.38          0.38         3.672         3.009   \n",
       "butane                   0.38          0.38         3.740         3.252   \n",
       "2-methylpropane          0.38          0.38         3.757         3.009   \n",
       "\n",
       "                 SpMax3_Bh(i)  SpMax4_Bh(i)  SpMax5_Bh(i)  SpMax6_Bh(i)  \\\n",
       "methane                 1.207         1.207         0.000         0.000   \n",
       "ethane                  1.207         1.207         1.207         1.207   \n",
       "propane                 2.283         1.207         1.207         1.207   \n",
       "butane                  2.626         2.159         1.207         1.207   \n",
       "2-methylpropane         3.009         1.931         1.207         1.207   \n",
       "\n",
       "                 SpMax7_Bh(i)  SpMax8_Bh(i)  SpMin1_Bh(m)  SpMin2_Bh(m)  \\\n",
       "methane                 0.000         0.000         1.703         0.000   \n",
       "ethane                  0.000         0.000         1.862         1.088   \n",
       "propane                 1.207         1.207         1.938         1.417   \n",
       "butane                  1.207         1.207         1.983         1.605   \n",
       "2-methylpropane         1.207         1.207         1.990         1.417   \n",
       "\n",
       "                 SpMin3_Bh(m)  SpMin4_Bh(m)  SpMin5_Bh(m)  SpMin6_Bh(m)  \\\n",
       "methane                 0.000         0.000           0.0           0.0   \n",
       "ethane                  0.000         0.000           0.0           0.0   \n",
       "propane                 0.809         0.000           0.0           0.0   \n",
       "butane                  1.085         0.705           0.0           0.0   \n",
       "2-methylpropane         1.417         0.487           0.0           0.0   \n",
       "\n",
       "                 SpMin7_Bh(m)  SpMin8_Bh(m)  SpMin1_Bh(v)  SpMin2_Bh(v)  \\\n",
       "methane                   0.0           0.0         1.597         0.000   \n",
       "ethane                    0.0           0.0         1.777         0.960   \n",
       "propane                   0.0           0.0         1.863         1.308   \n",
       "butane                    0.0           0.0         1.912         1.510   \n",
       "2-methylpropane           0.0           0.0         1.922         1.308   \n",
       "\n",
       "                 SpMin3_Bh(v)  SpMin4_Bh(v)  SpMin5_Bh(v)  SpMin6_Bh(v)  \\\n",
       "methane                 0.000         0.000           0.0           0.0   \n",
       "ethane                  0.000         0.000           0.0           0.0   \n",
       "propane                 0.671         0.000           0.0           0.0   \n",
       "butane                  0.964         0.563           0.0           0.0   \n",
       "2-methylpropane         1.308         0.342           0.0           0.0   \n",
       "\n",
       "                 SpMin7_Bh(v)  SpMin8_Bh(v)  SpMin1_Bh(e)  SpMin2_Bh(e)  \\\n",
       "methane                   0.0           0.0         1.228         0.000   \n",
       "ethane                    0.0           0.0         1.490         0.505   \n",
       "propane                   0.0           0.0         1.615         0.934   \n",
       "butane                    0.0           0.0         1.685         1.188   \n",
       "2-methylpropane           0.0           0.0         1.704         0.934   \n",
       "\n",
       "                 SpMin3_Bh(e)  SpMin4_Bh(e)  SpMin5_Bh(e)  SpMin6_Bh(e)  \\\n",
       "methane                 0.000          0.00           0.0           0.0   \n",
       "ethane                  0.000          0.00           0.0           0.0   \n",
       "propane                 0.179          0.00           0.0           0.0   \n",
       "butane                  0.539          0.05           0.0           0.0   \n",
       "2-methylpropane         0.934          0.00           0.0           0.0   \n",
       "\n",
       "                 SpMin7_Bh(e)  SpMin8_Bh(e)  SpMin1_Bh(p)  SpMin2_Bh(p)  \\\n",
       "methane                   0.0           0.0         1.530         0.000   \n",
       "ethane                    0.0           0.0         1.723         0.878   \n",
       "propane                   0.0           0.0         1.816         1.239   \n",
       "butane                    0.0           0.0         1.869         1.450   \n",
       "2-methylpropane           0.0           0.0         1.880         1.239   \n",
       "\n",
       "                 SpMin3_Bh(p)  SpMin4_Bh(p)  SpMin5_Bh(p)  SpMin6_Bh(p)  \\\n",
       "methane                 0.000         0.000           0.0           0.0   \n",
       "ethane                  0.000         0.000           0.0           0.0   \n",
       "propane                 0.583         0.000           0.0           0.0   \n",
       "butane                  0.886         0.471           0.0           0.0   \n",
       "2-methylpropane         1.239         0.249           0.0           0.0   \n",
       "\n",
       "                 SpMin7_Bh(p)  SpMin8_Bh(p)  SpMin1_Bh(i)  SpMin2_Bh(i)  \\\n",
       "methane                   0.0           0.0         1.097         0.000   \n",
       "ethane                    0.0           0.0         1.394         0.341   \n",
       "propane                   0.0           0.0         1.533         0.804   \n",
       "butane                    0.0           0.0         1.611         1.079   \n",
       "2-methylpropane           0.0           0.0         1.633         0.804   \n",
       "\n",
       "                 SpMin3_Bh(i)  SpMin4_Bh(i)  SpMin5_Bh(i)  SpMin6_Bh(i)  \\\n",
       "methane                 0.000           0.0           0.0           0.0   \n",
       "ethane                  0.000           0.0           0.0           0.0   \n",
       "propane                 0.000           0.0           0.0           0.0   \n",
       "butane                  0.388           0.0           0.0           0.0   \n",
       "2-methylpropane         0.804           0.0           0.0           0.0   \n",
       "\n",
       "                 SpMin7_Bh(i)  SpMin8_Bh(i)  P_VSA_m_1  P_VSA_m_2  P_VSA_m_3  \\\n",
       "methane                   0.0           0.0     47.084     15.116        0.0   \n",
       "ethane                    0.0           0.0     70.627     17.650        0.0   \n",
       "propane                   0.0           0.0     94.169     20.185        0.0   \n",
       "butane                    0.0           0.0    117.711     22.719        0.0   \n",
       "2-methylpropane           0.0           0.0    117.711     26.476        0.0   \n",
       "\n",
       "                 P_VSA_m_4  P_VSA_m_5  P_VSA_v_1  P_VSA_v_2  P_VSA_v_3  \\\n",
       "methane                0.0        0.0     47.084        0.0     15.116   \n",
       "ethane                 0.0        0.0     70.627        0.0     17.650   \n",
       "propane                0.0        0.0     94.169        0.0     20.185   \n",
       "butane                 0.0        0.0    117.711        0.0     22.719   \n",
       "2-methylpropane        0.0        0.0    117.711        0.0     26.476   \n",
       "\n",
       "                 P_VSA_v_4  P_VSA_e_1  P_VSA_e_2  P_VSA_e_3  P_VSA_e_4  \\\n",
       "methane                0.0     47.084     15.116        0.0        0.0   \n",
       "ethane                 0.0     70.627     17.650        0.0        0.0   \n",
       "propane                0.0     94.169     20.185        0.0        0.0   \n",
       "butane                 0.0    117.711     22.719        0.0        0.0   \n",
       "2-methylpropane        0.0    117.711     26.476        0.0        0.0   \n",
       "\n",
       "                 P_VSA_e_5  P_VSA_e_6  P_VSA_p_1  P_VSA_p_2  P_VSA_p_3  \\\n",
       "methane                0.0        0.0     47.084        0.0     15.116   \n",
       "ethane                 0.0        0.0     70.627        0.0     17.650   \n",
       "propane                0.0        0.0     94.169        0.0     20.185   \n",
       "butane                 0.0        0.0    117.711        0.0     22.719   \n",
       "2-methylpropane        0.0        0.0    117.711        0.0     26.476   \n",
       "\n",
       "                 P_VSA_p_4  P_VSA_i_1  P_VSA_i_2  P_VSA_i_3  P_VSA_i_4  \\\n",
       "methane                0.0        0.0     15.116     47.084        0.0   \n",
       "ethane                 0.0        0.0     17.650     70.627        0.0   \n",
       "propane                0.0        0.0     20.185     94.169        0.0   \n",
       "butane                 0.0        0.0     22.719    117.711        0.0   \n",
       "2-methylpropane        0.0        0.0     26.476    117.711        0.0   \n",
       "\n",
       "                 P_VSA_s_5  P_VSA_s_6  nCp  nCs  nCt  nCq  nCrs  nCrt  nCrq  \\\n",
       "methane                0.0        0.0  1.0  0.0  0.0  0.0   0.0   0.0   0.0   \n",
       "ethane                 0.0        0.0  2.0  0.0  0.0  0.0   0.0   0.0   0.0   \n",
       "propane                0.0        0.0  2.0  1.0  0.0  0.0   0.0   0.0   0.0   \n",
       "butane                 0.0        0.0  2.0  2.0  0.0  0.0   0.0   0.0   0.0   \n",
       "2-methylpropane        0.0        0.0  3.0  0.0  1.0  0.0   0.0   0.0   0.0   \n",
       "\n",
       "                 nCar  nCbH  nCb-  nCconj  nR=Cp  nR=Cs  nR=Ct  nR#CH/X  \\\n",
       "methane           0.0   0.0   0.0     0.0    0.0    0.0    0.0      0.0   \n",
       "ethane            0.0   0.0   0.0     0.0    0.0    0.0    0.0      0.0   \n",
       "propane           0.0   0.0   0.0     0.0    0.0    0.0    0.0      0.0   \n",
       "butane            0.0   0.0   0.0     0.0    0.0    0.0    0.0      0.0   \n",
       "2-methylpropane   0.0   0.0   0.0     0.0    0.0    0.0    0.0      0.0   \n",
       "\n",
       "                 nR#C-  nRNCS  nRCOOH  nArCOOH  nRCOOR  nArCOOR  nRCONH2  \\\n",
       "methane            0.0    0.0     0.0      0.0     0.0      0.0      0.0   \n",
       "ethane             0.0    0.0     0.0      0.0     0.0      0.0      0.0   \n",
       "propane            0.0    0.0     0.0      0.0     0.0      0.0      0.0   \n",
       "butane             0.0    0.0     0.0      0.0     0.0      0.0      0.0   \n",
       "2-methylpropane    0.0    0.0     0.0      0.0     0.0      0.0      0.0   \n",
       "\n",
       "                 nArCONH2  nRCONHR  nArCONHR  nRCONR2  nArCONR2  nROCON  \\\n",
       "methane               0.0      0.0       0.0      0.0       0.0     0.0   \n",
       "ethane                0.0      0.0       0.0      0.0       0.0     0.0   \n",
       "propane               0.0      0.0       0.0      0.0       0.0     0.0   \n",
       "butane                0.0      0.0       0.0      0.0       0.0     0.0   \n",
       "2-methylpropane       0.0      0.0       0.0      0.0       0.0     0.0   \n",
       "\n",
       "                 nArOCON  nRCOX  nRCOSR  nArCOSR  nRCHO  nArCHO  nRCO  nArCO  \\\n",
       "methane              0.0    0.0     0.0      0.0    0.0     0.0   0.0    0.0   \n",
       "ethane               0.0    0.0     0.0      0.0    0.0     0.0   0.0    0.0   \n",
       "propane              0.0    0.0     0.0      0.0    0.0     0.0   0.0    0.0   \n",
       "butane               0.0    0.0     0.0      0.0    0.0     0.0   0.0    0.0   \n",
       "2-methylpropane      0.0    0.0     0.0      0.0    0.0     0.0   0.0    0.0   \n",
       "\n",
       "                 nCONN  nC=O(O)2  nN=C-N<  nC(=N)N2  nRC=N  nArC=N  nRCNO  \\\n",
       "methane            0.0       0.0      0.0       0.0    0.0     0.0    0.0   \n",
       "ethane             0.0       0.0      0.0       0.0    0.0     0.0    0.0   \n",
       "propane            0.0       0.0      0.0       0.0    0.0     0.0    0.0   \n",
       "butane             0.0       0.0      0.0       0.0    0.0     0.0    0.0   \n",
       "2-methylpropane    0.0       0.0      0.0       0.0    0.0     0.0    0.0   \n",
       "\n",
       "                 nArCNO  nRNH2  nArNH2  nRNHR  nArNHR  nRNR2  nArNR2  nN-N  \\\n",
       "methane             0.0    0.0     0.0    0.0     0.0    0.0     0.0   0.0   \n",
       "ethane              0.0    0.0     0.0    0.0     0.0    0.0     0.0   0.0   \n",
       "propane             0.0    0.0     0.0    0.0     0.0    0.0     0.0   0.0   \n",
       "butane              0.0    0.0     0.0    0.0     0.0    0.0     0.0   0.0   \n",
       "2-methylpropane     0.0    0.0     0.0    0.0     0.0    0.0     0.0   0.0   \n",
       "\n",
       "                 nN=N  nRCN  nArCN  nN+  nRNHO  nArNHO  nRNNOx  nArNNOx  \\\n",
       "methane           0.0   0.0    0.0  0.0    0.0     0.0     0.0      0.0   \n",
       "ethane            0.0   0.0    0.0  0.0    0.0     0.0     0.0      0.0   \n",
       "propane           0.0   0.0    0.0  0.0    0.0     0.0     0.0      0.0   \n",
       "butane            0.0   0.0    0.0  0.0    0.0     0.0     0.0      0.0   \n",
       "2-methylpropane   0.0   0.0    0.0  0.0    0.0     0.0     0.0      0.0   \n",
       "\n",
       "                 nArNO  nRNO2  nArNO2  nN(CO)2  nC=N-N<  nROH  nArOH  nOHp  \\\n",
       "methane            0.0    0.0     0.0      0.0      0.0   0.0    0.0   0.0   \n",
       "ethane             0.0    0.0     0.0      0.0      0.0   0.0    0.0   0.0   \n",
       "propane            0.0    0.0     0.0      0.0      0.0   0.0    0.0   0.0   \n",
       "butane             0.0    0.0     0.0      0.0      0.0   0.0    0.0   0.0   \n",
       "2-methylpropane    0.0    0.0     0.0      0.0      0.0   0.0    0.0   0.0   \n",
       "\n",
       "                 nOHs  nOHt  nROR  nArOR  nO(C=O)2  nSH  nRSR  nRSSR  nSO  \\\n",
       "methane           0.0   0.0   0.0    0.0       0.0  0.0   0.0    0.0  0.0   \n",
       "ethane            0.0   0.0   0.0    0.0       0.0  0.0   0.0    0.0  0.0   \n",
       "propane           0.0   0.0   0.0    0.0       0.0  0.0   0.0    0.0  0.0   \n",
       "butane            0.0   0.0   0.0    0.0       0.0  0.0   0.0    0.0  0.0   \n",
       "2-methylpropane   0.0   0.0   0.0    0.0       0.0  0.0   0.0    0.0  0.0   \n",
       "\n",
       "                 nS(=O)2  nSO2  nSO3  nSO4  nSO2N  nCH2RX  nCHR2X  nCR3X  \\\n",
       "methane              0.0   0.0   0.0   0.0    0.0     0.0     0.0    0.0   \n",
       "ethane               0.0   0.0   0.0   0.0    0.0     0.0     0.0    0.0   \n",
       "propane              0.0   0.0   0.0   0.0    0.0     0.0     0.0    0.0   \n",
       "butane               0.0   0.0   0.0   0.0    0.0     0.0     0.0    0.0   \n",
       "2-methylpropane      0.0   0.0   0.0   0.0    0.0     0.0     0.0    0.0   \n",
       "\n",
       "                 nR=CHX  nR=CRX  nR#CX  nCHRX2  nCR2X2  nR=CX2  nCRX3  nArX  \\\n",
       "methane             0.0     0.0    0.0     0.0     0.0     0.0    0.0   0.0   \n",
       "ethane              0.0     0.0    0.0     0.0     0.0     0.0    0.0   0.0   \n",
       "propane             0.0     0.0    0.0     0.0     0.0     0.0    0.0   0.0   \n",
       "butane              0.0     0.0    0.0     0.0     0.0     0.0    0.0   0.0   \n",
       "2-methylpropane     0.0     0.0    0.0     0.0     0.0     0.0    0.0   0.0   \n",
       "\n",
       "                 nCXr  nCXr=  nCconjX  nAziridines  nOxiranes  nAzetidines  \\\n",
       "methane           0.0    0.0      0.0          0.0        0.0          0.0   \n",
       "ethane            0.0    0.0      0.0          0.0        0.0          0.0   \n",
       "propane           0.0    0.0      0.0          0.0        0.0          0.0   \n",
       "butane            0.0    0.0      0.0          0.0        0.0          0.0   \n",
       "2-methylpropane   0.0    0.0      0.0          0.0        0.0          0.0   \n",
       "\n",
       "                 nOxetanes  nPyrrolidines  nOxolanes  nPyrroles  nPyrazoles  \\\n",
       "methane                0.0            0.0        0.0        0.0         0.0   \n",
       "ethane                 0.0            0.0        0.0        0.0         0.0   \n",
       "propane                0.0            0.0        0.0        0.0         0.0   \n",
       "butane                 0.0            0.0        0.0        0.0         0.0   \n",
       "2-methylpropane        0.0            0.0        0.0        0.0         0.0   \n",
       "\n",
       "                 nImidazoles  nFuranes  nThiophenes  nIsoxazoles  nThiazoles  \\\n",
       "methane                  0.0       0.0          0.0          0.0         0.0   \n",
       "ethane                   0.0       0.0          0.0          0.0         0.0   \n",
       "propane                  0.0       0.0          0.0          0.0         0.0   \n",
       "butane                   0.0       0.0          0.0          0.0         0.0   \n",
       "2-methylpropane          0.0       0.0          0.0          0.0         0.0   \n",
       "\n",
       "                 nTriazoles  nPyridines  nPyrimidines  nPyrazines  \\\n",
       "methane                 0.0         0.0           0.0         0.0   \n",
       "ethane                  0.0         0.0           0.0         0.0   \n",
       "propane                 0.0         0.0           0.0         0.0   \n",
       "butane                  0.0         0.0           0.0         0.0   \n",
       "2-methylpropane         0.0         0.0           0.0         0.0   \n",
       "\n",
       "                 n135-Triazines  nHDon  nHAcc  C-001  C-002  C-003  C-004  \\\n",
       "methane                     0.0    0.0    0.0    1.0    0.0    0.0    0.0   \n",
       "ethane                      0.0    0.0    0.0    2.0    0.0    0.0    0.0   \n",
       "propane                     0.0    0.0    0.0    2.0    1.0    0.0    0.0   \n",
       "butane                      0.0    0.0    0.0    2.0    2.0    0.0    0.0   \n",
       "2-methylpropane             0.0    0.0    0.0    3.0    0.0    1.0    0.0   \n",
       "\n",
       "                 C-005  C-006  C-007  C-008  C-009  C-010  C-011  C-012  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 C-013  C-014  C-015  C-016  C-017  C-018  C-019  C-020  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 C-021  C-022  C-023  C-024  C-025  C-026  C-027  C-028  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 C-029  C-030  C-031  C-032  C-033  C-034  C-035  C-036  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 C-037  C-038  C-039  C-040  C-041  C-042  C-043  C-044  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 H-046  H-047  H-048  H-049  H-050  H-051  H-052  H-053  \\\n",
       "methane            4.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             6.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            8.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane            10.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane   10.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 H-054  H-055  O-056  O-057  O-058  O-059  O-060  O-061  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 O-062  O-063  N-066  N-067  N-068  N-069  N-070  N-071  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 N-072  N-073  N-074  N-075  N-076  N-077  N-078  N-079  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 F-081  F-082  F-083  F-084  F-085  Cl-086  Cl-087  Cl-088  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0     0.0     0.0     0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0     0.0     0.0     0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0     0.0     0.0     0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0     0.0     0.0     0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0     0.0     0.0     0.0   \n",
       "\n",
       "                 Cl-089  Cl-090  Br-091  Br-092  Br-093  Br-094  Br-095  \\\n",
       "methane             0.0     0.0     0.0     0.0     0.0     0.0     0.0   \n",
       "ethane              0.0     0.0     0.0     0.0     0.0     0.0     0.0   \n",
       "propane             0.0     0.0     0.0     0.0     0.0     0.0     0.0   \n",
       "butane              0.0     0.0     0.0     0.0     0.0     0.0     0.0   \n",
       "2-methylpropane     0.0     0.0     0.0     0.0     0.0     0.0     0.0   \n",
       "\n",
       "                 I-096  I-097  I-098  I-099  I-100  S-106  S-107  S-108  \\\n",
       "methane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "ethane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "propane            0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "butane             0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0    0.0    0.0    0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 S-109  S-110  SsCH3  SdCH2  SssCH2  StCH  SdsCH  SaaCH  \\\n",
       "methane            0.0    0.0  0.000    0.0   0.000   0.0    0.0    0.0   \n",
       "ethane             0.0    0.0  4.000    0.0   0.000   0.0    0.0    0.0   \n",
       "propane            0.0    0.0  4.250    0.0   1.250   0.0    0.0    0.0   \n",
       "butane             0.0    0.0  4.361    0.0   2.639   0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0  6.500    0.0   0.000   0.0    0.0    0.0   \n",
       "\n",
       "                 SsssCH  SddC  StsC  SdssC  SaasC  SaaaC  SssssC  SsNH2  \\\n",
       "methane           0.000   0.0   0.0    0.0    0.0    0.0     0.0    0.0   \n",
       "ethane            0.000   0.0   0.0    0.0    0.0    0.0     0.0    0.0   \n",
       "propane           0.000   0.0   0.0    0.0    0.0    0.0     0.0    0.0   \n",
       "butane            0.000   0.0   0.0    0.0    0.0    0.0     0.0    0.0   \n",
       "2-methylpropane   0.833   0.0   0.0    0.0    0.0    0.0     0.0    0.0   \n",
       "\n",
       "                 SssNH  SdNH  SsssN  SdsN  SaaN  StN  SddsN  SaasN  SaaNH  \\\n",
       "methane            0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0    0.0   \n",
       "ethane             0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0    0.0   \n",
       "propane            0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0    0.0   \n",
       "butane             0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0    0.0   \n",
       "2-methylpropane    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0    0.0   \n",
       "\n",
       "                 SsOH  SdO  SssO  SaaO  SsSH  SdS  SssS  SaaS  SdssS  SddssS  \\\n",
       "methane           0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0     0.0   \n",
       "ethane            0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0     0.0   \n",
       "propane           0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0     0.0   \n",
       "butane            0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0     0.0   \n",
       "2-methylpropane   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0     0.0   \n",
       "\n",
       "                 SsF  SsCl  SsBr  SsI  NsCH3  NdCH2  NssCH2  NtCH  NdsCH  \\\n",
       "methane          0.0   0.0   0.0  0.0    0.0    0.0     0.0   0.0    0.0   \n",
       "ethane           0.0   0.0   0.0  0.0    2.0    0.0     0.0   0.0    0.0   \n",
       "propane          0.0   0.0   0.0  0.0    2.0    0.0     1.0   0.0    0.0   \n",
       "butane           0.0   0.0   0.0  0.0    2.0    0.0     2.0   0.0    0.0   \n",
       "2-methylpropane  0.0   0.0   0.0  0.0    3.0    0.0     0.0   0.0    0.0   \n",
       "\n",
       "                 NaaCH  NsssCH  NddC  NtsC  NdssC  NaasC  NaaaC  NssssC  \\\n",
       "methane            0.0     0.0   0.0   0.0    0.0    0.0    0.0     0.0   \n",
       "ethane             0.0     0.0   0.0   0.0    0.0    0.0    0.0     0.0   \n",
       "propane            0.0     0.0   0.0   0.0    0.0    0.0    0.0     0.0   \n",
       "butane             0.0     0.0   0.0   0.0    0.0    0.0    0.0     0.0   \n",
       "2-methylpropane    0.0     1.0   0.0   0.0    0.0    0.0    0.0     0.0   \n",
       "\n",
       "                 NsNH2  NssNH  NdNH  NsssN  NdsN  NaaN  NtN  NddsN  NaasN  \\\n",
       "methane            0.0    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0   \n",
       "ethane             0.0    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0   \n",
       "propane            0.0    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0   \n",
       "butane             0.0    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0   \n",
       "2-methylpropane    0.0    0.0   0.0    0.0   0.0   0.0  0.0    0.0    0.0   \n",
       "\n",
       "                 NaaNH  NsOH  NdO  NssO  NaaO  NsSH  NdS  NssS  NaaS  NdssS  \\\n",
       "methane            0.0   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0   \n",
       "ethane             0.0   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0   \n",
       "propane            0.0   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0   \n",
       "butane             0.0   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0   \n",
       "2-methylpropane    0.0   0.0  0.0   0.0   0.0   0.0  0.0   0.0   0.0    0.0   \n",
       "\n",
       "                 NddssS  NsF  NsCl  NsBr  NsI  CATS2D_00_DD  CATS2D_01_DD  \\\n",
       "methane             0.0  0.0   0.0   0.0  0.0           0.0           0.0   \n",
       "ethane              0.0  0.0   0.0   0.0  0.0           0.0           0.0   \n",
       "propane             0.0  0.0   0.0   0.0  0.0           0.0           0.0   \n",
       "butane              0.0  0.0   0.0   0.0  0.0           0.0           0.0   \n",
       "2-methylpropane     0.0  0.0   0.0   0.0  0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_02_DD  CATS2D_03_DD  CATS2D_04_DD  CATS2D_05_DD  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_06_DD  CATS2D_07_DD  CATS2D_08_DD  CATS2D_09_DD  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_01_DA  CATS2D_02_DA  CATS2D_03_DA  CATS2D_04_DA  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_05_DA  CATS2D_06_DA  CATS2D_07_DA  CATS2D_08_DA  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_09_DA  CATS2D_00_DP  CATS2D_01_DP  CATS2D_02_DP  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_03_DP  CATS2D_04_DP  CATS2D_05_DP  CATS2D_06_DP  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_07_DP  CATS2D_09_DP  CATS2D_01_DN  CATS2D_02_DN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_03_DN  CATS2D_04_DN  CATS2D_05_DN  CATS2D_06_DN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_07_DN  CATS2D_08_DN  CATS2D_09_DN  CATS2D_02_DL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_03_DL  CATS2D_04_DL  CATS2D_05_DL  CATS2D_06_DL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_07_DL  CATS2D_08_DL  CATS2D_09_DL  CATS2D_01_AA  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_02_AA  CATS2D_03_AA  CATS2D_04_AA  CATS2D_05_AA  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_06_AA  CATS2D_07_AA  CATS2D_08_AA  CATS2D_09_AA  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_01_AP  CATS2D_02_AP  CATS2D_03_AP  CATS2D_04_AP  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_05_AP  CATS2D_06_AP  CATS2D_07_AP  CATS2D_01_AN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_02_AN  CATS2D_03_AN  CATS2D_04_AN  CATS2D_05_AN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_06_AN  CATS2D_07_AN  CATS2D_08_AN  CATS2D_09_AN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_01_AL  CATS2D_02_AL  CATS2D_03_AL  CATS2D_04_AL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_05_AL  CATS2D_06_AL  CATS2D_07_AL  CATS2D_08_AL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_09_AL  CATS2D_00_PP  CATS2D_02_PP  CATS2D_03_PP  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_04_PP  CATS2D_05_PP  CATS2D_06_PP  CATS2D_07_PP  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_09_PP  CATS2D_01_PN  CATS2D_02_PN  CATS2D_04_PN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_05_PN  CATS2D_06_PN  CATS2D_02_PL  CATS2D_03_PL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_04_PL  CATS2D_05_PL  CATS2D_06_PL  CATS2D_07_PL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_08_PL  CATS2D_09_PL  CATS2D_01_NN  CATS2D_02_NN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_03_NN  CATS2D_04_NN  CATS2D_05_NN  CATS2D_06_NN  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_07_NN  CATS2D_08_NN  CATS2D_09_NN  CATS2D_01_NL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_02_NL  CATS2D_03_NL  CATS2D_04_NL  CATS2D_05_NL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_06_NL  CATS2D_07_NL  CATS2D_08_NL  CATS2D_09_NL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_01_LL  CATS2D_02_LL  CATS2D_03_LL  CATS2D_04_LL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    1.0           0.0           0.0           0.0   \n",
       "propane                   2.0           1.0           0.0           0.0   \n",
       "butane                    3.0           2.0           1.0           0.0   \n",
       "2-methylpropane           3.0           3.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_05_LL  CATS2D_06_LL  CATS2D_07_LL  CATS2D_08_LL  \\\n",
       "methane                   0.0           0.0           0.0           0.0   \n",
       "ethane                    0.0           0.0           0.0           0.0   \n",
       "propane                   0.0           0.0           0.0           0.0   \n",
       "butane                    0.0           0.0           0.0           0.0   \n",
       "2-methylpropane           0.0           0.0           0.0           0.0   \n",
       "\n",
       "                 CATS2D_09_LL  T(N..N)  T(N..O)  T(N..S)  T(N..F)  T(N..Cl)  \\\n",
       "methane                   0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "ethane                    0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "propane                   0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "butane                    0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "2-methylpropane           0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "\n",
       "                 T(N..Br)  T(N..I)  T(O..O)  T(O..S)  T(O..F)  T(O..Cl)  \\\n",
       "methane               0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "ethane                0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "propane               0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "butane                0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "2-methylpropane       0.0      0.0      0.0      0.0      0.0       0.0   \n",
       "\n",
       "                 T(O..Br)  T(O..I)  T(S..S)  T(S..F)  T(S..Cl)  T(F..F)  \\\n",
       "methane               0.0      0.0      0.0      0.0       0.0      0.0   \n",
       "ethane                0.0      0.0      0.0      0.0       0.0      0.0   \n",
       "propane               0.0      0.0      0.0      0.0       0.0      0.0   \n",
       "butane                0.0      0.0      0.0      0.0       0.0      0.0   \n",
       "2-methylpropane       0.0      0.0      0.0      0.0       0.0      0.0   \n",
       "\n",
       "                 T(F..Cl)  T(F..Br)  T(Cl..Cl)  T(Cl..Br)  T(Cl..I)  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 T(Br..Br)  T(I..I)  B01[C-C]  B01[C-N]  B01[C-O]  B01[C-S]  \\\n",
       "methane                0.0      0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0      0.0       1.0       0.0       0.0       0.0   \n",
       "propane                0.0      0.0       1.0       0.0       0.0       0.0   \n",
       "butane                 0.0      0.0       1.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0      0.0       1.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B01[C-F]  B01[C-Cl]  B01[C-Br]  B01[C-I]  B01[N-N]  B01[N-O]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B01[N-S]  B01[N-Cl]  B01[O-O]  B01[O-S]  B01[S-S]  B02[C-C]  \\\n",
       "methane               0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0       0.0       0.0       0.0       1.0   \n",
       "butane                0.0        0.0       0.0       0.0       0.0       1.0   \n",
       "2-methylpropane       0.0        0.0       0.0       0.0       0.0       1.0   \n",
       "\n",
       "                 B02[C-N]  B02[C-O]  B02[C-S]  B02[C-F]  B02[C-Cl]  B02[C-Br]  \\\n",
       "methane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "                 B02[C-I]  B02[N-N]  B02[N-O]  B02[N-S]  B02[N-F]  B02[N-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B02[N-Br]  B02[O-O]  B02[O-S]  B02[O-F]  B02[O-Cl]  B02[S-S]  \\\n",
       "methane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "\n",
       "                 B02[S-F]  B02[S-Cl]  B02[F-F]  B02[F-Cl]  B02[F-Br]  \\\n",
       "methane               0.0        0.0       0.0        0.0        0.0   \n",
       "ethane                0.0        0.0       0.0        0.0        0.0   \n",
       "propane               0.0        0.0       0.0        0.0        0.0   \n",
       "butane                0.0        0.0       0.0        0.0        0.0   \n",
       "2-methylpropane       0.0        0.0       0.0        0.0        0.0   \n",
       "\n",
       "                 B02[Cl-Cl]  B02[Cl-Br]  B02[Cl-I]  B02[Br-Br]  B02[I-I]  \\\n",
       "methane                 0.0         0.0        0.0         0.0       0.0   \n",
       "ethane                  0.0         0.0        0.0         0.0       0.0   \n",
       "propane                 0.0         0.0        0.0         0.0       0.0   \n",
       "butane                  0.0         0.0        0.0         0.0       0.0   \n",
       "2-methylpropane         0.0         0.0        0.0         0.0       0.0   \n",
       "\n",
       "                 B03[C-C]  B03[C-N]  B03[C-O]  B03[C-S]  B03[C-F]  B03[C-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                1.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B03[C-Br]  B03[C-I]  B03[N-N]  B03[N-O]  B03[N-S]  B03[N-F]  \\\n",
       "methane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B03[N-Cl]  B03[N-Br]  B03[O-O]  B03[O-S]  B03[O-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B03[O-Cl]  B03[O-Br]  B03[O-I]  B03[S-S]  B03[S-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B03[S-Cl]  B03[F-F]  B03[F-Cl]  B03[F-Br]  B03[Cl-Cl]  \\\n",
       "methane                0.0       0.0        0.0        0.0         0.0   \n",
       "ethane                 0.0       0.0        0.0        0.0         0.0   \n",
       "propane                0.0       0.0        0.0        0.0         0.0   \n",
       "butane                 0.0       0.0        0.0        0.0         0.0   \n",
       "2-methylpropane        0.0       0.0        0.0        0.0         0.0   \n",
       "\n",
       "                 B03[Cl-Br]  B03[Br-Br]  B04[C-C]  B04[C-N]  B04[C-O]  \\\n",
       "methane                 0.0         0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0         0.0       0.0       0.0       0.0   \n",
       "propane                 0.0         0.0       0.0       0.0       0.0   \n",
       "butane                  0.0         0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0         0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B04[C-S]  B04[C-F]  B04[C-Cl]  B04[C-Br]  B04[C-I]  B04[N-N]  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 B04[N-O]  B04[N-S]  B04[N-F]  B04[N-Cl]  B04[N-Br]  B04[N-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 B04[O-O]  B04[O-S]  B04[O-F]  B04[O-Cl]  B04[O-Br]  B04[O-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 B04[S-S]  B04[S-F]  B04[S-Cl]  B04[F-F]  B04[F-Cl]  \\\n",
       "methane               0.0       0.0        0.0       0.0        0.0   \n",
       "ethane                0.0       0.0        0.0       0.0        0.0   \n",
       "propane               0.0       0.0        0.0       0.0        0.0   \n",
       "butane                0.0       0.0        0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0        0.0       0.0        0.0   \n",
       "\n",
       "                 B04[F-Br]  B04[Cl-Cl]  B04[Cl-Br]  B04[Br-Br]  B04[I-I]  \\\n",
       "methane                0.0         0.0         0.0         0.0       0.0   \n",
       "ethane                 0.0         0.0         0.0         0.0       0.0   \n",
       "propane                0.0         0.0         0.0         0.0       0.0   \n",
       "butane                 0.0         0.0         0.0         0.0       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0         0.0       0.0   \n",
       "\n",
       "                 B05[C-C]  B05[C-N]  B05[C-O]  B05[C-S]  B05[C-F]  B05[C-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B05[C-Br]  B05[C-I]  B05[N-N]  B05[N-O]  B05[N-S]  B05[N-F]  \\\n",
       "methane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B05[N-Cl]  B05[N-Br]  B05[N-I]  B05[O-O]  B05[O-S]  B05[O-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B05[O-Cl]  B05[O-Br]  B05[S-S]  B05[S-F]  B05[S-Cl]  \\\n",
       "methane                0.0        0.0       0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0        0.0   \n",
       "propane                0.0        0.0       0.0       0.0        0.0   \n",
       "butane                 0.0        0.0       0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B05[F-F]  B05[F-Cl]  B05[F-Br]  B05[Cl-Cl]  B05[Cl-Br]  \\\n",
       "methane               0.0        0.0        0.0         0.0         0.0   \n",
       "ethane                0.0        0.0        0.0         0.0         0.0   \n",
       "propane               0.0        0.0        0.0         0.0         0.0   \n",
       "butane                0.0        0.0        0.0         0.0         0.0   \n",
       "2-methylpropane       0.0        0.0        0.0         0.0         0.0   \n",
       "\n",
       "                 B05[Br-Br]  B06[C-C]  B06[C-N]  B06[C-O]  B06[C-S]  B06[C-F]  \\\n",
       "methane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B06[C-Cl]  B06[C-Br]  B06[C-I]  B06[N-N]  B06[N-O]  B06[N-S]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B06[N-F]  B06[N-Cl]  B06[N-Br]  B06[N-I]  B06[O-O]  B06[O-S]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B06[O-F]  B06[O-Cl]  B06[O-Br]  B06[O-I]  B06[S-S]  B06[S-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B06[S-Cl]  B06[F-F]  B06[F-Cl]  B06[Cl-Cl]  B06[Cl-Br]  \\\n",
       "methane                0.0       0.0        0.0         0.0         0.0   \n",
       "ethane                 0.0       0.0        0.0         0.0         0.0   \n",
       "propane                0.0       0.0        0.0         0.0         0.0   \n",
       "butane                 0.0       0.0        0.0         0.0         0.0   \n",
       "2-methylpropane        0.0       0.0        0.0         0.0         0.0   \n",
       "\n",
       "                 B06[Br-Br]  B07[C-C]  B07[C-N]  B07[C-O]  B07[C-S]  B07[C-F]  \\\n",
       "methane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B07[C-Cl]  B07[C-Br]  B07[C-I]  B07[N-N]  B07[N-O]  B07[N-S]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B07[N-F]  B07[N-Cl]  B07[N-Br]  B07[O-O]  B07[O-S]  B07[O-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B07[O-Cl]  B07[O-Br]  B07[S-S]  B07[S-F]  B07[S-Cl]  \\\n",
       "methane                0.0        0.0       0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0        0.0   \n",
       "propane                0.0        0.0       0.0       0.0        0.0   \n",
       "butane                 0.0        0.0       0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B07[F-F]  B07[F-Cl]  B07[Cl-Cl]  B07[Cl-Br]  B07[Br-Br]  \\\n",
       "methane               0.0        0.0         0.0         0.0         0.0   \n",
       "ethane                0.0        0.0         0.0         0.0         0.0   \n",
       "propane               0.0        0.0         0.0         0.0         0.0   \n",
       "butane                0.0        0.0         0.0         0.0         0.0   \n",
       "2-methylpropane       0.0        0.0         0.0         0.0         0.0   \n",
       "\n",
       "                 B08[C-C]  B08[C-N]  B08[C-O]  B08[C-S]  B08[C-F]  B08[C-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 B08[C-Br]  B08[C-I]  B08[N-N]  B08[N-O]  B08[N-S]  B08[N-F]  \\\n",
       "methane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B08[N-Cl]  B08[N-Br]  B08[O-O]  B08[O-S]  B08[O-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 B08[O-Cl]  B08[O-Br]  B08[S-Cl]  B08[F-F]  B08[F-Cl]  \\\n",
       "methane                0.0        0.0        0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0        0.0       0.0        0.0   \n",
       "propane                0.0        0.0        0.0       0.0        0.0   \n",
       "butane                 0.0        0.0        0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0        0.0       0.0        0.0   \n",
       "\n",
       "                 B08[Cl-Cl]  B08[Cl-Br]  B08[Br-Br]  B09[C-C]  B09[C-N]  \\\n",
       "methane                 0.0         0.0         0.0       0.0       0.0   \n",
       "ethane                  0.0         0.0         0.0       0.0       0.0   \n",
       "propane                 0.0         0.0         0.0       0.0       0.0   \n",
       "butane                  0.0         0.0         0.0       0.0       0.0   \n",
       "2-methylpropane         0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "                 B09[C-O]  B09[C-S]  B09[C-F]  B09[C-Cl]  B09[C-Br]  B09[C-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 B09[N-N]  B09[N-O]  B09[N-S]  B09[N-F]  B09[N-Cl]  B09[N-Br]  \\\n",
       "methane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "                 B09[O-O]  B09[O-S]  B09[O-F]  B09[O-Cl]  B09[O-Br]  B09[F-F]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 B09[F-Cl]  B09[Cl-Cl]  B09[Br-Br]  B10[C-C]  B10[C-N]  \\\n",
       "methane                0.0         0.0         0.0       0.0       0.0   \n",
       "ethane                 0.0         0.0         0.0       0.0       0.0   \n",
       "propane                0.0         0.0         0.0       0.0       0.0   \n",
       "butane                 0.0         0.0         0.0       0.0       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "                 B10[C-O]  B10[C-S]  B10[C-F]  B10[C-Cl]  B10[C-Br]  B10[C-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 B10[N-N]  B10[N-O]  B10[N-S]  B10[N-F]  B10[N-Cl]  B10[O-O]  \\\n",
       "methane               0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "\n",
       "                 B10[O-S]  B10[O-F]  B10[O-Cl]  B10[O-Br]  B10[S-F]  B10[F-F]  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 B10[F-Cl]  B10[Cl-Cl]  B10[Br-Br]  F01[C-C]  F01[C-N]  \\\n",
       "methane                0.0         0.0         0.0       0.0       0.0   \n",
       "ethane                 0.0         0.0         0.0       1.0       0.0   \n",
       "propane                0.0         0.0         0.0       2.0       0.0   \n",
       "butane                 0.0         0.0         0.0       3.0       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0       3.0       0.0   \n",
       "\n",
       "                 F01[C-O]  F01[C-S]  F01[C-F]  F01[C-Cl]  F01[C-Br]  F01[C-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F01[N-N]  F01[N-O]  F01[N-S]  F01[N-Cl]  F01[O-O]  F01[O-S]  \\\n",
       "methane               0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 F01[S-S]  F02[C-C]  F02[C-N]  F02[C-O]  F02[C-S]  F02[C-F]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane               0.0       1.0       0.0       0.0       0.0       0.0   \n",
       "butane                0.0       2.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       3.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F02[C-Cl]  F02[C-Br]  F02[C-I]  F02[N-N]  F02[N-O]  F02[N-S]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F02[N-F]  F02[N-Cl]  F02[N-Br]  F02[O-O]  F02[O-S]  F02[O-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F02[O-Cl]  F02[S-S]  F02[S-F]  F02[S-Cl]  F02[F-F]  \\\n",
       "methane                0.0       0.0       0.0        0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0        0.0       0.0   \n",
       "propane                0.0       0.0       0.0        0.0       0.0   \n",
       "butane                 0.0       0.0       0.0        0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0        0.0       0.0   \n",
       "\n",
       "                 F02[F-Cl]  F02[F-Br]  F02[Cl-Cl]  F02[Cl-Br]  F02[Cl-I]  \\\n",
       "methane                0.0        0.0         0.0         0.0        0.0   \n",
       "ethane                 0.0        0.0         0.0         0.0        0.0   \n",
       "propane                0.0        0.0         0.0         0.0        0.0   \n",
       "butane                 0.0        0.0         0.0         0.0        0.0   \n",
       "2-methylpropane        0.0        0.0         0.0         0.0        0.0   \n",
       "\n",
       "                 F02[Br-Br]  F02[I-I]  F03[C-C]  F03[C-N]  F03[C-O]  F03[C-S]  \\\n",
       "methane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                  0.0       0.0       1.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F03[C-F]  F03[C-Cl]  F03[C-Br]  F03[C-I]  F03[N-N]  F03[N-O]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F03[N-S]  F03[N-F]  F03[N-Cl]  F03[N-Br]  F03[O-O]  F03[O-S]  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 F03[O-F]  F03[O-Cl]  F03[O-Br]  F03[O-I]  F03[S-S]  F03[S-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F03[S-Cl]  F03[F-F]  F03[F-Cl]  F03[F-Br]  F03[Cl-Cl]  \\\n",
       "methane                0.0       0.0        0.0        0.0         0.0   \n",
       "ethane                 0.0       0.0        0.0        0.0         0.0   \n",
       "propane                0.0       0.0        0.0        0.0         0.0   \n",
       "butane                 0.0       0.0        0.0        0.0         0.0   \n",
       "2-methylpropane        0.0       0.0        0.0        0.0         0.0   \n",
       "\n",
       "                 F03[Cl-Br]  F03[Br-Br]  F04[C-C]  F04[C-N]  F04[C-O]  \\\n",
       "methane                 0.0         0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0         0.0       0.0       0.0       0.0   \n",
       "propane                 0.0         0.0       0.0       0.0       0.0   \n",
       "butane                  0.0         0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0         0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F04[C-S]  F04[C-F]  F04[C-Cl]  F04[C-Br]  F04[C-I]  F04[N-N]  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 F04[N-O]  F04[N-S]  F04[N-F]  F04[N-Cl]  F04[N-Br]  F04[N-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F04[O-O]  F04[O-S]  F04[O-F]  F04[O-Cl]  F04[O-Br]  F04[O-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F04[S-S]  F04[S-F]  F04[S-Cl]  F04[F-F]  F04[F-Cl]  \\\n",
       "methane               0.0       0.0        0.0       0.0        0.0   \n",
       "ethane                0.0       0.0        0.0       0.0        0.0   \n",
       "propane               0.0       0.0        0.0       0.0        0.0   \n",
       "butane                0.0       0.0        0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0        0.0       0.0        0.0   \n",
       "\n",
       "                 F04[F-Br]  F04[Cl-Cl]  F04[Cl-Br]  F04[Br-Br]  F04[I-I]  \\\n",
       "methane                0.0         0.0         0.0         0.0       0.0   \n",
       "ethane                 0.0         0.0         0.0         0.0       0.0   \n",
       "propane                0.0         0.0         0.0         0.0       0.0   \n",
       "butane                 0.0         0.0         0.0         0.0       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0         0.0       0.0   \n",
       "\n",
       "                 F05[C-C]  F05[C-N]  F05[C-O]  F05[C-S]  F05[C-F]  F05[C-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 F05[C-Br]  F05[C-I]  F05[N-N]  F05[N-O]  F05[N-S]  F05[N-F]  \\\n",
       "methane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F05[N-Cl]  F05[N-Br]  F05[N-I]  F05[O-O]  F05[O-S]  F05[O-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F05[O-Cl]  F05[O-Br]  F05[S-S]  F05[S-F]  F05[S-Cl]  \\\n",
       "methane                0.0        0.0       0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0        0.0   \n",
       "propane                0.0        0.0       0.0       0.0        0.0   \n",
       "butane                 0.0        0.0       0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 F05[F-F]  F05[F-Cl]  F05[F-Br]  F05[Cl-Cl]  F05[Cl-Br]  \\\n",
       "methane               0.0        0.0        0.0         0.0         0.0   \n",
       "ethane                0.0        0.0        0.0         0.0         0.0   \n",
       "propane               0.0        0.0        0.0         0.0         0.0   \n",
       "butane                0.0        0.0        0.0         0.0         0.0   \n",
       "2-methylpropane       0.0        0.0        0.0         0.0         0.0   \n",
       "\n",
       "                 F05[Br-Br]  F06[C-C]  F06[C-N]  F06[C-O]  F06[C-S]  F06[C-F]  \\\n",
       "methane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F06[C-Cl]  F06[C-Br]  F06[C-I]  F06[N-N]  F06[N-O]  F06[N-S]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F06[N-F]  F06[N-Cl]  F06[N-Br]  F06[N-I]  F06[O-O]  F06[O-S]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F06[O-F]  F06[O-Cl]  F06[O-Br]  F06[O-I]  F06[S-S]  F06[S-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F06[S-Cl]  F06[F-F]  F06[F-Cl]  F06[Cl-Cl]  F06[Cl-Br]  \\\n",
       "methane                0.0       0.0        0.0         0.0         0.0   \n",
       "ethane                 0.0       0.0        0.0         0.0         0.0   \n",
       "propane                0.0       0.0        0.0         0.0         0.0   \n",
       "butane                 0.0       0.0        0.0         0.0         0.0   \n",
       "2-methylpropane        0.0       0.0        0.0         0.0         0.0   \n",
       "\n",
       "                 F06[Br-Br]  F07[C-C]  F07[C-N]  F07[C-O]  F07[C-S]  F07[C-F]  \\\n",
       "methane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                  0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F07[C-Cl]  F07[C-Br]  F07[C-I]  F07[N-N]  F07[N-O]  F07[N-S]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F07[N-F]  F07[N-Cl]  F07[N-Br]  F07[O-O]  F07[O-S]  F07[O-F]  \\\n",
       "methane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "propane               0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "butane                0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F07[O-Cl]  F07[O-Br]  F07[S-S]  F07[S-F]  F07[S-Cl]  \\\n",
       "methane                0.0        0.0       0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0        0.0   \n",
       "propane                0.0        0.0       0.0       0.0        0.0   \n",
       "butane                 0.0        0.0       0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 F07[F-F]  F07[F-Cl]  F07[Cl-Cl]  F07[Cl-Br]  F07[Br-Br]  \\\n",
       "methane               0.0        0.0         0.0         0.0         0.0   \n",
       "ethane                0.0        0.0         0.0         0.0         0.0   \n",
       "propane               0.0        0.0         0.0         0.0         0.0   \n",
       "butane                0.0        0.0         0.0         0.0         0.0   \n",
       "2-methylpropane       0.0        0.0         0.0         0.0         0.0   \n",
       "\n",
       "                 F08[C-C]  F08[C-N]  F08[C-O]  F08[C-S]  F08[C-F]  F08[C-Cl]  \\\n",
       "methane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "                 F08[C-Br]  F08[C-I]  F08[N-N]  F08[N-O]  F08[N-S]  F08[N-F]  \\\n",
       "methane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "propane                0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "butane                 0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F08[N-Cl]  F08[N-Br]  F08[O-O]  F08[O-S]  F08[O-F]  \\\n",
       "methane                0.0        0.0       0.0       0.0       0.0   \n",
       "ethane                 0.0        0.0       0.0       0.0       0.0   \n",
       "propane                0.0        0.0       0.0       0.0       0.0   \n",
       "butane                 0.0        0.0       0.0       0.0       0.0   \n",
       "2-methylpropane        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "                 F08[O-Cl]  F08[O-Br]  F08[S-Cl]  F08[F-F]  F08[F-Cl]  \\\n",
       "methane                0.0        0.0        0.0       0.0        0.0   \n",
       "ethane                 0.0        0.0        0.0       0.0        0.0   \n",
       "propane                0.0        0.0        0.0       0.0        0.0   \n",
       "butane                 0.0        0.0        0.0       0.0        0.0   \n",
       "2-methylpropane        0.0        0.0        0.0       0.0        0.0   \n",
       "\n",
       "                 F08[Cl-Cl]  F08[Cl-Br]  F08[Br-Br]  F09[C-C]  F09[C-N]  \\\n",
       "methane                 0.0         0.0         0.0       0.0       0.0   \n",
       "ethane                  0.0         0.0         0.0       0.0       0.0   \n",
       "propane                 0.0         0.0         0.0       0.0       0.0   \n",
       "butane                  0.0         0.0         0.0       0.0       0.0   \n",
       "2-methylpropane         0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "                 F09[C-O]  F09[C-S]  F09[C-F]  F09[C-Cl]  F09[C-Br]  F09[C-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F09[N-N]  F09[N-O]  F09[N-S]  F09[N-F]  F09[N-Cl]  F09[N-Br]  \\\n",
       "methane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "ethane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "propane               0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "butane                0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "                 F09[O-O]  F09[O-S]  F09[O-F]  F09[O-Cl]  F09[O-Br]  F09[F-F]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F09[F-Cl]  F09[Cl-Cl]  F09[Br-Br]  F10[C-C]  F10[C-N]  \\\n",
       "methane                0.0         0.0         0.0       0.0       0.0   \n",
       "ethane                 0.0         0.0         0.0       0.0       0.0   \n",
       "propane                0.0         0.0         0.0       0.0       0.0   \n",
       "butane                 0.0         0.0         0.0       0.0       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "                 F10[C-O]  F10[C-S]  F10[C-F]  F10[C-Cl]  F10[C-Br]  F10[C-I]  \\\n",
       "methane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "                 F10[N-N]  F10[N-O]  F10[N-S]  F10[N-F]  F10[N-Cl]  F10[O-O]  \\\n",
       "methane               0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "ethane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "propane               0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "butane                0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "2-methylpropane       0.0       0.0       0.0       0.0        0.0       0.0   \n",
       "\n",
       "                 F10[O-S]  F10[O-F]  F10[O-Cl]  F10[O-Br]  F10[S-F]  F10[F-F]  \\\n",
       "methane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "ethane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "propane               0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "butane                0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "2-methylpropane       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "                 F10[F-Cl]  F10[Cl-Cl]  F10[Br-Br]   Uc   Ui     Hy  TPSA(NO)  \\\n",
       "methane                0.0         0.0         0.0  0.0  0.0  0.000       0.0   \n",
       "ethane                 0.0         0.0         0.0  0.0  0.0 -0.631       0.0   \n",
       "propane                0.0         0.0         0.0  0.0  0.0 -0.792       0.0   \n",
       "butane                 0.0         0.0         0.0  0.0  0.0 -0.861       0.0   \n",
       "2-methylpropane        0.0         0.0         0.0  0.0  0.0 -0.861       0.0   \n",
       "\n",
       "                 TPSA(Tot)  MLOGP  MLOGP2    SAtot  SAacc  SAdon       Vx  \\\n",
       "methane                0.0  1.115   1.243   62.200    0.0    0.0   41.445   \n",
       "ethane                 0.0  1.757   3.085   88.277    0.0    0.0   64.850   \n",
       "propane                0.0  2.276   5.180  114.354    0.0    0.0   88.256   \n",
       "butane                 0.0  2.729   7.447  140.430    0.0    0.0  111.661   \n",
       "2-methylpropane        0.0  2.729   7.447  144.187    0.0    0.0  111.661   \n",
       "\n",
       "                 VvdwMG  VvdwZAZ    PDI  BLTF96  BLTD48  BLTA96  cRo5  DLS_01  \\\n",
       "methane          20.363    25.86  0.666   -2.34   -2.38   -2.35   1.0     1.0   \n",
       "ethane           29.955    43.16  0.735   -2.88   -2.99   -2.99   1.0     1.0   \n",
       "propane          39.547    60.46  0.772   -3.32   -3.48   -3.51   1.0     1.0   \n",
       "butane           49.140    77.76  0.795   -3.71   -3.91   -3.96   1.0     1.0   \n",
       "2-methylpropane  49.140    77.76  0.774   -3.71   -3.91   -3.96   1.0     1.0   \n",
       "\n",
       "                 DLS_02  DLS_03  DLS_04  DLS_05  DLS_06  DLS_07  DLS_cons  \\\n",
       "methane            0.50    0.83     0.2     0.0     1.0     1.0      0.65   \n",
       "ethane             0.50    0.83     0.4     0.5     1.0     1.0      0.75   \n",
       "propane            0.50    0.83     0.4     0.5     1.0     1.0      0.75   \n",
       "butane             0.67    0.83     0.4     0.5     1.0     1.0      0.77   \n",
       "2-methylpropane    0.50    0.83     0.4     0.5     1.0     1.0      0.75   \n",
       "\n",
       "                 LLS_01  LLS_02  \n",
       "methane             1.0    0.88  \n",
       "ethane              1.0    0.88  \n",
       "propane             1.0    0.88  \n",
       "butane              1.0    0.88  \n",
       "2-methylpropane     1.0    0.88  "
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "organics_export.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2020-01-07T16:07:28.862838Z",
     "start_time": "2020-01-07T16:07:26.784313Z"
    }
   },
   "outputs": [],
   "source": [
    "organics_export.to_csv('organics_noVPAS_desc_kh.csv')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Get list of SMILES strings to pass into DRAGON"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 216,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-02T17:18:18.559512Z",
     "start_time": "2019-12-02T17:18:18.079395Z"
    }
   },
   "outputs": [],
   "source": [
    "#file = open('smi_files/filtered_organics.smi', mode='w')\n",
    "#for i in range(0, len(organics)):\n",
    "    #string = organics.iloc[i].SMILES #get each smiles string\n",
    "    #file.write(string) # write it to the file\n",
    "    #file.write('\\n') #new line so DRAGON recieves each species seperately"
   ]
  }
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