{ "cells": [ { "cell_type": "markdown", "id": "c097d99e", "metadata": {}, "source": [ "# Rstoolbox IO & Silent Extraction\n", "\n", "@Author: 吴炜坤\n", "\n", "@email:weikun.wu@xtalpi.com/weikunwu@163.com" ] }, { "cell_type": "markdown", "id": "e8001d5a", "metadata": {}, "source": [ "rstoolbox是由RosettaCommon社区开发者jaumebonet开发的一款专门用于分析Rosett Silent文件的工具包。他可以以pandas的DataFrame的形式对Silent文件中的数据进行提取,使用其中的一些API可以非常方便地进行分析和作图。" ] }, { "cell_type": "markdown", "id": "442b040d", "metadata": {}, "source": [ "> github: https://github.com/jaumebonet/RosettaSilentToolbox\n", "\n", "> doc: http://jaumebonet.cat/RosettaSilentToolbox" ] }, { "cell_type": "markdown", "id": "db62e197", "metadata": {}, "source": [ "### 一、安装" ] }, { "cell_type": "markdown", "id": "a71f77a2", "metadata": {}, "source": [ "命令解决:\n", "```\n", "pip install rstoolbox\n", "```" ] }, { "cell_type": "markdown", "id": "dc87e169", "metadata": {}, "source": [ "配置环境: 在\\$HOME 目录下创建.rstoolbox.cfg文件。\n", "```\n", "cd ~\n", "vi ~/.rstoolbox.cfg\n", "```" ] }, { "cell_type": "markdown", "id": "d3abfe5c", "metadata": {}, "source": [ ".rstoolbox.cfg文件中的内容:\n", "```\n", "rosetta:\n", " compilation: macosclangrelease\n", " path: /Volumes/MiniTwo/bin/Rosetta/main/source/bin/\n", "system:\n", " output: ./\n", " overwrite: false\n", "```" ] }, { "cell_type": "markdown", "id": "ed86ab69", "metadata": {}, "source": [ "关键设置:\n", "- compilation: rosetta app的后缀名\n", "- path: rosetta app所处的bin文件夹 【因此本地环境中需要额外安装好Rosetta】" ] }, { "cell_type": "code", "execution_count": 1, "id": "f3c55867", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "PyRosetta-4 2021 [Rosetta PyRosetta4.conda.mac.cxx11thread.serialization.python37.Release 2021.31+release.c7009b3115c22daa9efe2805d9d1ebba08426a54 2021-08-07T10:04:12] retrieved from: http://www.pyrosetta.org\n", "(C) Copyright Rosetta Commons Member Institutions. Created in JHU by Sergey Lyskov and PyRosetta Team.\n", "\u001b[0mcore.init: {0} \u001b[0mChecking for fconfig files in pwd and ./rosetta/flags\n", "\u001b[0mcore.init: {0} \u001b[0mRosetta version: PyRosetta4.conda.mac.cxx11thread.serialization.python37.Release r292 2021.31+release.c7009b3115c c7009b3115c22daa9efe2805d9d1ebba08426a54 http://www.pyrosetta.org 2021-08-07T10:04:12\n", "\u001b[0mcore.init: {0} \u001b[0mcommand: PyRosetta -ex1 -ex2aro -database /opt/miniconda3/lib/python3.7/site-packages/pyrosetta/database\n", "\u001b[0mbasic.random.init_random_generator: {0} \u001b[0m'RNG device' seed mode, using '/dev/urandom', seed=-1662175019 seed_offset=0 real_seed=-1662175019 thread_index=0\n", "\u001b[0mbasic.random.init_random_generator: {0} \u001b[0mRandomGenerator:init: Normal mode, seed=-1662175019 RG_type=mt19937\n" ] } ], "source": [ "# 初始化pyrosetta\n", "from pyrosetta import *\n", "init()" ] }, { "cell_type": "markdown", "id": "b7220557", "metadata": {}, "source": [ "### 二、SilentFiles文件的获取" ] }, { "cell_type": "markdown", "id": "bfd99aee", "metadata": {}, "source": [ "在第一章节,我们曾经提及过如何从Pose中输出SilentFiles以及如何在Pose中添加额外的信息,同时SimpleMetrics中的信息也会被自动储存到SilentFiles文件中。所以一个标准的流程跑下来SilentFiles应该有着所有我们需要分析的数据。" ] }, { "cell_type": "markdown", "id": "bad49807", "metadata": {}, "source": [ "复习一下输出Silent文件以及在Pose中添加额外的信息的方法:" ] }, { "cell_type": "markdown", "id": "5c450bf7", "metadata": {}, "source": [ "**以下的设计可能会耗时比较久,可以选择性跳过,结果文件已经储存在data文件夹下!**" ] }, { "cell_type": "code", "execution_count": 2, "id": "3feaea1e", "metadata": {}, "outputs": [], "source": [ "# # 举例使用FastDesign快速设计一些序列和结构:\n", "# from pyrosetta import pose_from_pdb, init, create_score_function\n", "# from pyrosetta.rosetta.protocols.denovo_design.movers import FastDesign\n", "# from pyrosetta.rosetta.core.pack.task import TaskFactory\n", "# from pyrosetta.rosetta.core.pose import Pose\n", "# from pyrosetta.io import poses_to_silent\n", "\n", "# init('')\n", "\n", "# # load pose\n", "# starting_pose = pose_from_pdb('./data/EHEE_rd4_0976.pdb')\n", "# ref2015 = create_score_function('ref2015')\n", "# design_tf = TaskFactory()\n", "\n", "# # setup FastDesign\n", "# fastdesign = FastDesign(ref2015, 1)\n", "# fastdesign.set_default_movemap() #使用默认的Movemap()\n", "# fastdesign.set_task_factory(design_tf)\n", "\n", "# # design for 10 times: code for design pose.\n", "# for i in range(10):\n", "# design_pose = Pose()\n", "# design_pose.assign(starting_pose) # assign pose\n", "# fastdesign.apply(design_pose) ## apply design\n", "# # output to silent file;\n", "# poses_to_silent(fastdesign, './data/design_result.silent')" ] }, { "cell_type": "markdown", "id": "231e9523", "metadata": {}, "source": [ "### 三、使用rstoolbox做数据分析" ] }, { "cell_type": "markdown", "id": "6076ff0d", "metadata": {}, "source": [ "上述我们已经通过分析计算了10条蛋白质的序列和结构,目前我们需要对输出的Silent文件进行分析,从中提取需要的数据并作图展示。\n", "rstoolbox主要可用于:\n", "- 分析序列profile\n", "- 分析储存在silent文件中的score/其他数据,作图展示\n", "- 比较不同参数设计的结果性质分布\n", "- 分析、筛选以及导出满足需求的序列和结构" ] }, { "cell_type": "markdown", "id": "0833d28e", "metadata": {}, "source": [ "#### 3.1 Silent文件数据读取" ] }, { "cell_type": "markdown", "id": "22810057", "metadata": {}, "source": [ "rstoolbox读取数据时,第一步要确定load什么数据。load数据的填写格式可以参考:\n", "> http://jaumebonet.cat/RosettaSilentToolbox/tutorials/readrosetta.html#readrosetta" ] }, { "cell_type": "code", "execution_count": 3, "id": "2bebdd6e", "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/opt/miniconda3/lib/python3.7/site-packages/libconfig/config.py:25: FutureWarning: Passing a negative integer is deprecated in version 1.0 and will not be supported in future version. Instead, use None to not limit the column width.\n", " pd.set_option('display.max_colwidth', -1)\n" ] } ], "source": [ "# 初始化\n", "import rstoolbox as rs\n", "from rstoolbox.io import parse_rosetta_file" ] }, { "cell_type": "code", "execution_count": 4, "id": "566037da", "metadata": {}, "outputs": [ { "data": { "text/html": [ "
| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_loop | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "
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10 rows × 61 columns
\n", "| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_loop | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "-115.348 | \n", "-248.220 | \n", "23.856 | \n", "204.601 | \n", "-19.273 | \n", "8.070 | \n", "17.321 | \n", "99.223 | \n", "-105.788 | \n", "-0.548 | \n", "... | \n", "11.0 | \n", "0.0 | \n", "43.0 | \n", "0.256 | \n", "0.302 | \n", "0.0,-66.61703742125313,-66.66204304586961,-64.2627475879439,-66.44318693590479,-65.27866717342658,-55.47564223945256,-60.55650264141377,-64.22576792577901,-64.02494083109615,-66.58947909877377,-63.445941933853376,-82.68156985834482,57.87345390963645,-67.16285450680006,-89.02662257634594,-89.709039177475,-77.08106174109108,-69.61483090932575,-65.15474559676444,-57.74476095018723,-63.16713300307241,-70.47268396961864,-68.51553046099137,-64.51032489503767,-63.496345967103316,-64.2865806993615,-68.00154858290396,101.8111743976923,-94.05687803119253,-83.05266794048505,-79.29649799606862,-63.645260272174184,-68.98036302624823,-70.56949099309887,-60.852820372348376,-65.40300963386642,-60.40027121280268,-69.43870153142986,-60.722972493878466,-72.37369148915171,-66.88119749195621,-158.01695932191876 | \n", "-15.270410929420306,-27.453350620107514,-43.343499065683496,-41.50737623458657,-38.729269075765906,-43.740823999394834,-47.811348775724895,-39.95352552646714,-40.32243118212867,-35.90586187723031,-43.04035388824186,-33.76244729550682,1.3499443829536215,43.743951291249864,141.23579948572367,-28.018696371231332,49.3329196277017,-32.92968480556337,-37.82091957363441,-39.94325194788841,-49.386346222146415,-45.9522658156121,-37.233887342561125,-44.33228429648577,-33.859499865924036,-48.468920043307065,-39.5520664499651,-34.27235262288263,19.10615110194125,-26.542008131567737,130.03494579330095,166.1985356807009,-40.07836591289924,-44.039394152274824,-36.271535277646635,-51.21028563456098,-41.640579618357776,-51.18460949128726,-33.73971300615915,-36.61614548071734,-36.54068430712844,-45.00943197786171,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHHLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032157.pdb | \n", "SHIEEIFKELQRQNASNLREFVEEAWRRGEMSEELYKKMKKIV | \n", "
| 1 | \n", "-111.579 | \n", "-239.381 | \n", "25.203 | \n", "188.087 | \n", "-15.924 | \n", "10.248 | \n", "12.333 | \n", "102.075 | \n", "-103.115 | \n", "-0.478 | \n", "... | \n", "12.0 | \n", "0.0 | \n", "43.0 | \n", "0.349 | \n", "0.267 | \n", "0.0,-64.3519467853161,-63.418086930463815,-65.56673176992616,-62.937028353387916,-64.84600479810152,-60.46768276861964,-64.99142204050862,-59.049636840404,-63.18631177283314,-58.85645964636771,-64.35015465192834,-97.54005666361657,-52.86373021885636,100.75694461007625,-71.36374889851632,-72.82703291356235,-61.32485242033397,-64.54206754213402,-64.50010229369639,-64.6732629210743,-57.12234914566474,-61.09981426241765,-64.47279134871839,-62.10672300145529,-66.14427121037937,-66.00261452846901,-68.06192326827916,-69.68543652922278,91.85104777792408,-81.18992895090004,-109.41994732519733,-61.87846575537298,-61.974640237969076,-65.06401434230709,-62.69618238650833,-58.63360441093861,-57.32725924615807,-58.089019700406446,-63.92901632178451,-78.36838629831337,-67.86420289769583,-89.24805136111644 | \n", "135.29049056466624,-44.3565372650317,-39.44213431209112,-39.813270032614355,-44.34201877339164,-43.534511504796356,-41.92051977907319,-40.62558720133791,-44.1940958663573,-43.6038936284092,-48.88955537867602,-34.80524214505524,18.73689667446474,134.23485792624905,-14.193883138670655,156.87051590470855,163.20839740726998,-37.125238128619756,-41.06313289927764,-43.28759722099899,-41.801725412414605,-48.76218444761745,-43.068821843732735,-40.55155304541878,-38.54489931440367,-36.85904541676932,-35.12446892323645,125.3914543230007,145.65503193618588,-8.208151559667714,126.69306929503253,-174.3708053732862,-38.44431561898169,-46.07858141526455,-37.39032838784732,-45.66377989383726,-40.39137357798858,-48.76846703504008,-38.57259568994066,-33.276471026442586,-34.93916532435953,-38.69601513404585,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032313.pdb | \n", "SVEEIVKKMIKKASGASREQIKKLAEKIPGVDERVIKMAERLI | \n", "
| 2 | \n", "-107.145 | \n", "-245.738 | \n", "23.800 | \n", "223.426 | \n", "-17.090 | \n", "6.658 | \n", "15.022 | \n", "112.316 | \n", "-111.729 | \n", "-0.325 | \n", "... | \n", "10.0 | \n", "0.0 | \n", "43.0 | \n", "0.163 | \n", "0.281 | \n", "0.0,-65.67988795578451,-63.810354341309825,-66.02631367384691,-62.52707616603043,-63.14156238435789,-57.622158107998445,-67.00528688950165,-62.262488202654865,-56.67415089889363,-75.70994045838138,-57.82533593806999,-59.59509360861571,-107.55320642586815,-158.6619894605935,-60.21877818562311,-77.72389500225836,-66.73588150093684,-58.28927125331593,-63.51405894541939,-64.2112927310839,-69.99061840234413,-63.167751675530006,-61.341939555083336,-62.479825943586405,-64.86060162547874,-66.09188262454094,-74.38667346389701,76.63920879829728,-63.18352223795158,-159.69209623128305,-71.53124764266492,-68.15041659663433,-67.36767207528698,-69.8458102064516,-66.3839607671189,-61.57783095416169,-62.74107723116324,-63.47241380519334,-64.46457303636892,-76.13233073851131,-73.17889096830872,-78.7192332015827 | \n", "169.09647837628498,-38.48610986516323,-37.445295306603136,-40.034129454495364,-41.834791793462465,-41.06188007692538,-51.58163334308966,-34.94163317775788,-44.66379813137101,-38.533143540345364,-45.42500838170542,-36.897986758152186,-23.396858595182916,-35.92803772141464,95.48536968252863,-25.673874565266583,-37.54831860695169,-38.97888818191979,-41.1154614010036,-41.7877290810818,-41.08227751004935,-32.58560008045613,-40.321241605636544,-43.801834336452735,-41.654211107244144,-48.31989573685587,-34.35399011170958,-7.225226659148367,25.0225457801468,-48.73117370127896,160.46243708095133,162.4646737504978,-26.420342328218975,-42.254404777018586,-41.76209955541568,-38.34376695162168,-43.453214025532574,-41.121342661767876,-38.10191093818169,-37.77791301457546,-35.21126264156708,-38.34464722698572,0.0 | \n", "LHHHHHHHHHHHLLLHHHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032428.pdb | \n", "SEEEKEFLKRVKDKDPELAKKMQKLLENGYASIEQLQKQLEKR | \n", "
| 3 | \n", "-116.810 | \n", "-243.867 | \n", "21.962 | \n", "204.181 | \n", "-19.960 | \n", "7.784 | \n", "15.809 | \n", "99.764 | \n", "-105.959 | \n", "-0.406 | \n", "... | \n", "12.0 | \n", "0.0 | \n", "43.0 | \n", "0.256 | \n", "0.263 | \n", "0.0,-60.41701762419428,-62.675160123107226,-70.10098078315754,-64.88399338823248,-69.65684202319159,-59.603332249509705,-64.4636382929172,-66.62407160551683,-68.01143557705103,-67.5380429291549,-73.80987013133573,-90.85796234297753,-69.94094913557602,-79.81313507238924,-94.81372016085895,-151.03575484796272,-65.63837798853463,-61.132050356335164,-63.47669383079445,-64.8374521706156,-58.34859948618523,-62.7030418816911,-66.88012705092636,-63.3090138766452,-66.67452906083983,-63.007572751935776,-90.96756434017595,51.691141337611676,-85.84308565212628,-74.69164821856461,65.50240324414355,-66.40320359459368,-65.30457235609691,-61.29426610974433,-65.92025799759239,-61.072022534417314,-59.010936427298354,-65.33854952588165,-62.64194002032411,-79.04483017805029,-70.18726567742983,-100.86203701342042 | \n", "86.74988983051828,-35.43574203071179,-44.264025830871745,-40.264730299547274,-42.00316272215953,-43.08710072713454,-39.0367254939542,-41.58783205986145,-38.48062529563729,-34.43132537612126,-44.539483318275025,-40.968118195248366,105.54981797603179,-8.611823088569498,-12.731158985482608,188.41102386615586,117.68107209112323,-31.37530121369642,-41.74732274223366,-41.378424084585916,-45.07194621269743,-48.39564053902063,-39.383863140665454,-43.82211734772339,-38.140323684482496,-43.66674349744812,-36.128816745921185,8.596738620396577,44.30053003129075,149.508606440333,157.78686210264664,18.797113052684725,-21.577057865304276,-23.03697033590036,-45.3551632047944,-42.054520962554825,-39.58632838781002,-49.411982585802136,-38.503412389800715,-43.68088267743077,-35.701322994965885,-45.27853349148709,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032600.pdb | \n", "SEIEELAKRLLKDSRGDLRKLLEELQRNNQPNYQYVEHLLRKY | \n", "
| 4 | \n", "-121.064 | \n", "-244.426 | \n", "29.031 | \n", "221.440 | \n", "-17.579 | \n", "6.851 | \n", "14.169 | \n", "107.873 | \n", "-114.030 | \n", "-0.525 | \n", "... | \n", "12.0 | \n", "0.0 | \n", "43.0 | \n", "0.256 | \n", "0.287 | \n", "0.0,-51.87091799368676,-64.6619591856215,-67.61696240054658,-68.15975572226549,-71.10474117445663,-62.46121453509447,-62.61452674806745,-67.89731257742798,-62.55881781233866,-68.5433416761228,-63.82896994855344,-85.80341139138933,56.238664341087066,-69.16292169749866,-69.21465142956552,-101.90658947165075,-60.46202918505737,-69.99063157805487,-65.54272678848187,-66.10689404058697,-60.979556832525034,-59.496566229136114,-66.39828838949327,-66.26009193783216,-65.49731637112234,-73.73102319912029,-73.8132209120679,-69.16042616655248,-86.52764131526719,-68.9760938350884,-77.84712300540829,-52.324042504390604,-60.13170929156555,-75.09475589765687,-57.594179672415535,-62.4475439910981,-61.26251605252609,-62.806547038625695,-63.269954706990006,-70.35241607797168,-64.62569574424363,66.20302967140654 | \n", "158.8579996719137,-30.483444726833095,-32.24966634417741,-40.66226199826478,-41.84621438723774,-39.879622281899074,-42.469617160418764,-41.46906769299146,-39.146936718130824,-41.31672044189506,-41.86360955382718,-34.57961066131456,-1.7720340892158377,42.32001699982879,143.9117036570796,-15.216632004172949,5.741726509719791,-39.11750978556931,-33.1278924424146,-39.1048546699204,-39.857079619737355,-45.89146191163548,-39.08065643394893,-37.76813369687862,-36.68836023879931,-38.39662212288831,-37.722542188143855,113.4728854094521,-14.16973576661007,-9.542043474613491,147.16288667981735,114.8157539937289,-34.792142714240384,-40.00108152122428,-40.073499268994205,-43.91745967870654,-43.187365836602496,-44.357076094918824,-39.699446516716655,-37.37637887519146,-37.74235305659722,-40.76796426813538,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032649.pdb | \n", "TPLDEEARRAFQRNSSTAQELLKQLERDSRADPRVIEELRRLK | \n", "
| 5 | \n", "-118.053 | \n", "-246.797 | \n", "27.615 | \n", "201.156 | \n", "-16.486 | \n", "7.773 | \n", "13.151 | \n", "99.955 | \n", "-105.873 | \n", "-0.279 | \n", "... | \n", "10.0 | \n", "0.0 | \n", "43.0 | \n", "0.186 | \n", "0.261 | \n", "0.0,-64.14140572246093,-63.00727802265437,-66.34861710895203,-58.86076460132219,-62.32542656366038,-65.59917619717174,-61.577051799155115,-62.86491434010714,-71.14408707352696,-63.27032769683299,-63.983364546726165,-88.98161138277746,-85.30664850078092,-67.0799340141522,-91.62369411037075,45.98458859119583,-66.60056501798285,-65.95521872473674,-63.19634522125229,-70.51178137209546,-67.67434342381853,-62.54734420907427,-65.32080118341315,-58.85400398229917,-66.83881907878119,-65.88550842831933,-72.89619674594299,72.84512983861967,-98.83603473442105,-117.27724688833295,-80.01600306074138,-67.078988418097,-58.355349657405085,-65.23554308562461,-60.641376535734004,-65.317036597681,-61.866853984711135,-58.54084510362138,-60.56779610872141,-69.87167144311813,-79.73645301805705,-49.25889852186145 | \n", "25.578814731294123,-38.00816667494092,-38.18603508456187,-44.88949754838419,-47.05544184821509,-47.948703778124596,-45.48749695423693,-42.14243390476543,-37.75151528353585,-38.74388794487499,-36.112909419401255,-18.55808297235601,-1.707423120995015,178.80482024228107,-21.902334647745658,-1.8914604902347074,-123.96138219092286,-24.93882293050007,-29.618265586630912,-35.521979218319345,-40.681965387906416,-43.16171991450866,-44.16894954911073,-49.56610388582879,-39.46124767285913,-48.7936201972212,-32.65535564981697,-11.482352446127866,32.81110840004064,101.3670297959233,16.59891847155383,157.62533469511726,-37.63931354464049,-47.29777990400261,-42.491036399236435,-39.72059060432613,-41.17966549868329,-41.44066064018972,-50.92708679416365,-39.259762522794176,-36.37017595744394,-42.88985425838916,0.0 | \n", "LHHHHHHHHHHHHLLLHHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032655.pdb | \n", "SEEVKKILKELLKDKDKQEALKKWAKKAGLTDEHVRRLMKKIM | \n", "
| 6 | \n", "-104.212 | \n", "-233.769 | \n", "22.690 | \n", "224.682 | \n", "-19.032 | \n", "7.830 | \n", "17.118 | \n", "105.340 | \n", "-107.677 | \n", "-0.330 | \n", "... | \n", "12.0 | \n", "0.0 | \n", "43.0 | \n", "0.163 | \n", "0.334 | \n", "0.0,-54.55716758878108,-60.24671925133987,-60.96339544115801,-60.4675875865348,-65.77193234772929,-63.55634861036867,-65.2463797731284,-62.50391995000622,-63.22152662835138,-64.12082980279126,-60.019510478858145,-83.12438915418637,58.74835726165174,-96.7981056833779,-137.85384467753593,-66.3124475793145,-66.15849001928508,-59.9076502864336,-64.3169028034401,-76.79331549477475,-66.36850353169604,-68.16591033137897,-64.04728039289955,-61.70678618814965,-63.609803242619186,-65.94857491469905,-82.15981537380956,54.80929852805371,63.573395064002774,-73.04058179696266,-100.49654188783236,-59.99847576735693,-64.14260214702321,-64.89686513161355,-68.97927149490033,-58.905041199309586,-63.52492336847542,-60.74298066505938,-71.18874876998304,-63.4746892769842,-59.87672154381264,104.91421937347923 | \n", "162.466560504179,-34.371169669132804,-48.198721119432335,-44.746258974755015,-41.58444350400652,-44.175525554528924,-40.431811999497974,-45.50860646436511,-39.02126456509508,-39.202897049339164,-46.86641819406775,-35.31366694139388,1.0583826778749952,42.434925560250385,-9.48288859027419,152.04987206388313,150.80409295854002,-14.525527849873443,-29.266363669273485,-30.398676915398468,-35.677547225261804,-39.83633257978659,-37.358933341260766,-45.122994051902474,-45.49768997278267,-50.004448638381334,-34.320891167795246,-1.2759854872937306,44.098749022055536,19.181033426575183,-38.37219849376893,15.606161452197789,-38.24378966839477,-39.36839166390034,-41.2411702671999,-45.793755546932815,-43.14053151466278,-43.815162619659574,-39.80814871403034,-36.98126239102244,-42.777828401291885,-41.08526266485512,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032822.pdb | \n", "DPKTEELIKQYQRKERSEEMMEELRKKANNRNKEMIKKARKDG | \n", "
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10 rows × 61 columns
\n", "| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_loop | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "
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4 rows × 61 columns
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 5 | \n", "-118.053 | \n", "-246.797 | \n", "27.615 | \n", "201.156 | \n", "-16.486 | \n", "7.773 | \n", "13.151 | \n", "99.955 | \n", "-105.873 | \n", "-0.279 | \n", "... | \n", "10.0 | \n", "0.0 | \n", "43.0 | \n", "0.186 | \n", "0.261 | \n", "0.0,-64.14140572246093,-63.00727802265437,-66.34861710895203,-58.86076460132219,-62.32542656366038,-65.59917619717174,-61.577051799155115,-62.86491434010714,-71.14408707352696,-63.27032769683299,-63.983364546726165,-88.98161138277746,-85.30664850078092,-67.0799340141522,-91.62369411037075,45.98458859119583,-66.60056501798285,-65.95521872473674,-63.19634522125229,-70.51178137209546,-67.67434342381853,-62.54734420907427,-65.32080118341315,-58.85400398229917,-66.83881907878119,-65.88550842831933,-72.89619674594299,72.84512983861967,-98.83603473442105,-117.27724688833295,-80.01600306074138,-67.078988418097,-58.355349657405085,-65.23554308562461,-60.641376535734004,-65.317036597681,-61.866853984711135,-58.54084510362138,-60.56779610872141,-69.87167144311813,-79.73645301805705,-49.25889852186145 | \n", "25.578814731294123,-38.00816667494092,-38.18603508456187,-44.88949754838419,-47.05544184821509,-47.948703778124596,-45.48749695423693,-42.14243390476543,-37.75151528353585,-38.74388794487499,-36.112909419401255,-18.55808297235601,-1.707423120995015,178.80482024228107,-21.902334647745658,-1.8914604902347074,-123.96138219092286,-24.93882293050007,-29.618265586630912,-35.521979218319345,-40.681965387906416,-43.16171991450866,-44.16894954911073,-49.56610388582879,-39.46124767285913,-48.7936201972212,-32.65535564981697,-11.482352446127866,32.81110840004064,101.3670297959233,16.59891847155383,157.62533469511726,-37.63931354464049,-47.29777990400261,-42.491036399236435,-39.72059060432613,-41.17966549868329,-41.44066064018972,-50.92708679416365,-39.259762522794176,-36.37017595744394,-42.88985425838916,0.0 | \n", "LHHHHHHHHHHHHLLLHHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032655.pdb | \n", "SEEVKKILKELLKDKDKQEALKKWAKKAGLTDEHVRRLMKKIM | \n", "
1 rows × 61 columns
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10 rows × 61 columns
\n", "| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_loop | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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5 rows × 61 columns
\n", "| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_loop | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 6 | \n", "-104.212 | \n", "-233.769 | \n", "22.690 | \n", "224.682 | \n", "-19.032 | \n", "7.830 | \n", "17.118 | \n", "105.340 | \n", "-107.677 | \n", "-0.330 | \n", "... | \n", "12.0 | \n", "0.0 | \n", "43.0 | \n", "0.163 | \n", "0.334 | \n", "0.0,-54.55716758878108,-60.24671925133987,-60.96339544115801,-60.4675875865348,-65.77193234772929,-63.55634861036867,-65.2463797731284,-62.50391995000622,-63.22152662835138,-64.12082980279126,-60.019510478858145,-83.12438915418637,58.74835726165174,-96.7981056833779,-137.85384467753593,-66.3124475793145,-66.15849001928508,-59.9076502864336,-64.3169028034401,-76.79331549477475,-66.36850353169604,-68.16591033137897,-64.04728039289955,-61.70678618814965,-63.609803242619186,-65.94857491469905,-82.15981537380956,54.80929852805371,63.573395064002774,-73.04058179696266,-100.49654188783236,-59.99847576735693,-64.14260214702321,-64.89686513161355,-68.97927149490033,-58.905041199309586,-63.52492336847542,-60.74298066505938,-71.18874876998304,-63.4746892769842,-59.87672154381264,104.91421937347923 | \n", "162.466560504179,-34.371169669132804,-48.198721119432335,-44.746258974755015,-41.58444350400652,-44.175525554528924,-40.431811999497974,-45.50860646436511,-39.02126456509508,-39.202897049339164,-46.86641819406775,-35.31366694139388,1.0583826778749952,42.434925560250385,-9.48288859027419,152.04987206388313,150.80409295854002,-14.525527849873443,-29.266363669273485,-30.398676915398468,-35.677547225261804,-39.83633257978659,-37.358933341260766,-45.122994051902474,-45.49768997278267,-50.004448638381334,-34.320891167795246,-1.2759854872937306,44.098749022055536,19.181033426575183,-38.37219849376893,15.606161452197789,-38.24378966839477,-39.36839166390034,-41.2411702671999,-45.793755546932815,-43.14053151466278,-43.815162619659574,-39.80814871403034,-36.98126239102244,-42.777828401291885,-41.08526266485512,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032822.pdb | \n", "DPKTEELIKQYQRKERSEEMMEELRKKANNRNKEMIKKARKDG | \n", "
| 9 | \n", "-99.049 | \n", "-240.205 | \n", "23.017 | \n", "218.837 | \n", "-17.455 | \n", "6.648 | \n", "16.604 | \n", "109.615 | \n", "-109.807 | \n", "-0.414 | \n", "... | \n", "10.0 | \n", "0.0 | \n", "43.0 | \n", "0.279 | \n", "0.275 | \n", "0.0,-64.0487359118943,-69.69104607827998,-61.32384411097726,-62.316170158356016,-60.94259923238814,-63.14942364428239,-62.10751237754549,-62.23635579091567,-67.79393522723588,-67.30264243643552,-75.58324111263224,-70.17633470937064,-72.37674482389288,-96.35816108479204,-88.32445184168974,-128.1497200942804,-64.11788841385271,-58.5515355621417,-64.59986106202211,-62.604239688873925,-62.35188106160262,-61.03252802587855,-66.81474002031639,-65.98858419729268,-79.24528850470969,-67.7229091745369,-101.72399468575834,-77.61431535481827,-64.53081199307239,-57.304811091192086,-54.71748629994325,-67.85111585098318,-83.14762414240734,-66.18775915739461,-63.62534372613044,-60.39420097192371,-56.75266710610848,-65.19042031492202,-59.02636279350242,-64.9602074846891,-67.76554881186445,-53.10341749547002 | \n", "179.99932169695205,-37.016486662352094,-41.47630395662156,-40.03030656890961,-39.56292271313878,-43.38610646529196,-40.96371913397039,-44.21868303816494,-40.58901651385193,-40.99133170661388,-37.51278143834419,-43.982415527758825,139.10487165398837,-10.323620520779322,-4.799437836543055,156.37941986362603,159.37891113067573,-31.029282653163424,-43.24960993315491,-40.19749163258058,-45.053573671948094,-40.1418523683894,-40.0845007678448,-39.738177637595804,-35.183828082290965,-37.66835459458902,-44.69273313376687,144.888762214947,-12.15119120213544,113.68605589268499,-23.632059907604464,-33.84497063726042,-34.23792356033179,-32.29024893858771,-37.36357065360846,-45.28548026384168,-40.55544530300989,-51.823455234278185,-37.526876634262045,-48.16444199700557,-38.89715626752906,-37.274510720964294,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLHHHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032955.pdb | \n", "SEIEERLEKLARSETGTEEQMRQLAKKYEDPSAREFLKRYREK | \n", "
5 rows × 61 columns
\n", "| \n", " | score | \n", "fa_atr | \n", "fa_rep | \n", "fa_sol | \n", "fa_intra_atr_xover4 | \n", "fa_intra_rep_xover4 | \n", "fa_intra_sol_xover4 | \n", "lk_ball | \n", "lk_ball_iso | \n", "lk_ball_bridge | \n", "... | \n", "nres_sheet | \n", "nres_total | \n", "percent_core | \n", "ss_mismatch_probability | \n", "PHI | \n", "PSI | \n", "SSE | \n", "description | \n", "sequence_A | \n", "rank | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 7 | \n", "-111.605 | \n", "-241.044 | \n", "29.032 | \n", "188.744 | \n", "-17.360 | \n", "7.708 | \n", "13.119 | \n", "95.556 | \n", "-102.038 | \n", "-0.335 | \n", "... | \n", "0.0 | \n", "43.0 | \n", "0.186 | \n", "0.335 | \n", "0.0,-61.816026473581395,-60.87873427386993,-64.51024770761043,-63.10392233294926,-64.23482012032534,-64.680874248356,-60.66961314351576,-71.64463978334865,-63.24105965575744,-68.51336264921207,-87.40874592621869,52.85547148280792,-66.37135130048894,-159.28162388186527,-72.04898204335726,-91.23362478670171,-59.19866149020611,-70.40617266813769,-69.41468304560698,-64.35874575364411,-63.02918602763617,-61.24466252896299,-60.56573364691166,-66.43755382418904,-72.25860023352529,-66.28395963794418,-87.08050049367311,54.3695702401474,-99.04581680264154,-104.37947103434662,50.59528408561853,-68.21538426658607,-67.12484362281268,-66.47994182018405,-61.428431832870345,-66.59170804313756,-66.229930924608,-62.46970952055127,-62.91998644731243,-66.55357012253441,-64.34196161315106,104.4673399414333 | \n", "115.99844970876589,-37.54483533122744,-43.79033726430612,-42.33399027064176,-39.63509633907059,-46.13586564515068,-39.62586069732336,-40.02115810065967,-43.597573295722896,-31.508669700612042,-13.493978955523716,-4.813174407090667,58.97031925478837,-22.27680664176824,177.99664528032784,-10.477330060180872,1.265725177997705,-27.14115361849895,-30.681013517424013,-32.61183114514764,-46.83765846926104,-42.68357484593599,-46.187160289435205,-47.060519436449425,-30.670942054519475,-51.41204082569745,-34.63503503189473,3.9149217565832197,43.50019502443131,-34.696627768614924,-22.945302628210737,-123.52096880255584,-21.947745499194514,-51.95328061082064,-35.67083657211858,-47.92772919130619,-42.27368173394641,-45.14734723283217,-41.7848860485962,-40.029111067566824,-38.54908540192382,-41.05432821808837,0.0 | \n", "LHHHHHHHHHHHLLLHHHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032833.pdb | \n", "TEVEEILKRAAKKPDHKFREIFRELIERNLANELAKQILKELG | \n", "best | \n", "
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| 2 | \n", "-107.145 | \n", "-245.738 | \n", "23.800 | \n", "223.426 | \n", "-17.090 | \n", "6.658 | \n", "15.022 | \n", "112.316 | \n", "-111.729 | \n", "-0.325 | \n", "... | \n", "0.0 | \n", "43.0 | \n", "0.163 | \n", "0.281 | \n", "0.0,-65.67988795578451,-63.810354341309825,-66.02631367384691,-62.52707616603043,-63.14156238435789,-57.622158107998445,-67.00528688950165,-62.262488202654865,-56.67415089889363,-75.70994045838138,-57.82533593806999,-59.59509360861571,-107.55320642586815,-158.6619894605935,-60.21877818562311,-77.72389500225836,-66.73588150093684,-58.28927125331593,-63.51405894541939,-64.2112927310839,-69.99061840234413,-63.167751675530006,-61.341939555083336,-62.479825943586405,-64.86060162547874,-66.09188262454094,-74.38667346389701,76.63920879829728,-63.18352223795158,-159.69209623128305,-71.53124764266492,-68.15041659663433,-67.36767207528698,-69.8458102064516,-66.3839607671189,-61.57783095416169,-62.74107723116324,-63.47241380519334,-64.46457303636892,-76.13233073851131,-73.17889096830872,-78.7192332015827 | \n", "169.09647837628498,-38.48610986516323,-37.445295306603136,-40.034129454495364,-41.834791793462465,-41.06188007692538,-51.58163334308966,-34.94163317775788,-44.66379813137101,-38.533143540345364,-45.42500838170542,-36.897986758152186,-23.396858595182916,-35.92803772141464,95.48536968252863,-25.673874565266583,-37.54831860695169,-38.97888818191979,-41.1154614010036,-41.7877290810818,-41.08227751004935,-32.58560008045613,-40.321241605636544,-43.801834336452735,-41.654211107244144,-48.31989573685587,-34.35399011170958,-7.225226659148367,25.0225457801468,-48.73117370127896,160.46243708095133,162.4646737504978,-26.420342328218975,-42.254404777018586,-41.76209955541568,-38.34376695162168,-43.453214025532574,-41.121342661767876,-38.10191093818169,-37.77791301457546,-35.21126264156708,-38.34464722698572,0.0 | \n", "LHHHHHHHHHHHLLLHHHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032428.pdb | \n", "SEEEKEFLKRVKDKDPELAKKMQKLLENGYASIEQLQKQLEKR | \n", "best | \n", "
| 6 | \n", "-104.212 | \n", "-233.769 | \n", "22.690 | \n", "224.682 | \n", "-19.032 | \n", "7.830 | \n", "17.118 | \n", "105.340 | \n", "-107.677 | \n", "-0.330 | \n", "... | \n", "0.0 | \n", "43.0 | \n", "0.163 | \n", "0.334 | \n", "0.0,-54.55716758878108,-60.24671925133987,-60.96339544115801,-60.4675875865348,-65.77193234772929,-63.55634861036867,-65.2463797731284,-62.50391995000622,-63.22152662835138,-64.12082980279126,-60.019510478858145,-83.12438915418637,58.74835726165174,-96.7981056833779,-137.85384467753593,-66.3124475793145,-66.15849001928508,-59.9076502864336,-64.3169028034401,-76.79331549477475,-66.36850353169604,-68.16591033137897,-64.04728039289955,-61.70678618814965,-63.609803242619186,-65.94857491469905,-82.15981537380956,54.80929852805371,63.573395064002774,-73.04058179696266,-100.49654188783236,-59.99847576735693,-64.14260214702321,-64.89686513161355,-68.97927149490033,-58.905041199309586,-63.52492336847542,-60.74298066505938,-71.18874876998304,-63.4746892769842,-59.87672154381264,104.91421937347923 | \n", "162.466560504179,-34.371169669132804,-48.198721119432335,-44.746258974755015,-41.58444350400652,-44.175525554528924,-40.431811999497974,-45.50860646436511,-39.02126456509508,-39.202897049339164,-46.86641819406775,-35.31366694139388,1.0583826778749952,42.434925560250385,-9.48288859027419,152.04987206388313,150.80409295854002,-14.525527849873443,-29.266363669273485,-30.398676915398468,-35.677547225261804,-39.83633257978659,-37.358933341260766,-45.122994051902474,-45.49768997278267,-50.004448638381334,-34.320891167795246,-1.2759854872937306,44.098749022055536,19.181033426575183,-38.37219849376893,15.606161452197789,-38.24378966839477,-39.36839166390034,-41.2411702671999,-45.793755546932815,-43.14053151466278,-43.815162619659574,-39.80814871403034,-36.98126239102244,-42.777828401291885,-41.08526266485512,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLLLHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032822.pdb | \n", "DPKTEELIKQYQRKERSEEMMEELRKKANNRNKEMIKKARKDG | \n", "best | \n", "
| 9 | \n", "-99.049 | \n", "-240.205 | \n", "23.017 | \n", "218.837 | \n", "-17.455 | \n", "6.648 | \n", "16.604 | \n", "109.615 | \n", "-109.807 | \n", "-0.414 | \n", "... | \n", "0.0 | \n", "43.0 | \n", "0.279 | \n", "0.275 | \n", "0.0,-64.0487359118943,-69.69104607827998,-61.32384411097726,-62.316170158356016,-60.94259923238814,-63.14942364428239,-62.10751237754549,-62.23635579091567,-67.79393522723588,-67.30264243643552,-75.58324111263224,-70.17633470937064,-72.37674482389288,-96.35816108479204,-88.32445184168974,-128.1497200942804,-64.11788841385271,-58.5515355621417,-64.59986106202211,-62.604239688873925,-62.35188106160262,-61.03252802587855,-66.81474002031639,-65.98858419729268,-79.24528850470969,-67.7229091745369,-101.72399468575834,-77.61431535481827,-64.53081199307239,-57.304811091192086,-54.71748629994325,-67.85111585098318,-83.14762414240734,-66.18775915739461,-63.62534372613044,-60.39420097192371,-56.75266710610848,-65.19042031492202,-59.02636279350242,-64.9602074846891,-67.76554881186445,-53.10341749547002 | \n", "179.99932169695205,-37.016486662352094,-41.47630395662156,-40.03030656890961,-39.56292271313878,-43.38610646529196,-40.96371913397039,-44.21868303816494,-40.58901651385193,-40.99133170661388,-37.51278143834419,-43.982415527758825,139.10487165398837,-10.323620520779322,-4.799437836543055,156.37941986362603,159.37891113067573,-31.029282653163424,-43.24960993315491,-40.19749163258058,-45.053573671948094,-40.1418523683894,-40.0845007678448,-39.738177637595804,-35.183828082290965,-37.66835459458902,-44.69273313376687,144.888762214947,-12.15119120213544,113.68605589268499,-23.632059907604464,-33.84497063726042,-34.23792356033179,-32.29024893858771,-37.36357065360846,-45.28548026384168,-40.55544530300989,-51.823455234278185,-37.526876634262045,-48.16444199700557,-38.89715626752906,-37.274510720964294,0.0 | \n", "LHHHHHHHHHHHLLLLLHHHHHHHHHHLLLHHHHHHHHHHHHL | \n", "EHPC100_job_77_hhh_11.5.10.5.10_20201122032955.pdb | \n", "SEIEERLEKLARSETGTEEQMRQLAKKYEDPSAREFLKRYREK | \n", "best | \n", "
5 rows × 62 columns
\n", "