S1 S2 S3 S4 S5 S6 S7 S8 S9 S10 S11 S12 S13 S14 S15 S16 S17 S18 S19 S20 S21 S22 S23 S24 S25 S26 S27 S28 S29 S30 S31 S32 S33 S34 S35 S36 S37 S38 S39 S40 S41 S42 S43 S44 S45 S46 S47 S48 S49 S50 DCA 1.39081398145173 -0.724446809642082 1.20101770458513 0.634704626652243 0.181236133832969 0.146381297762033 -0.704821739358781 -0.343037963498082 -1.20715157649026 -0.389227941874025 0.921067814477645 -0.542607494334872 0.405649343249307 -1.17257183175802 -0.822220970146339 -0.886040683061544 -0.0392189126509817 0.884453329691433 -0.292670143161895 0.277244981252398 -0.678616395594242 0.758698907537263 -0.283358904725625 0.501555246909047 -0.759503839078341 0.500398730412625 -1.28784741651733 -0.650408327777551 -1.11905511450461 -1.12289481823028 -1.26120369980483 -1.01218914831501 1.35310848983436 -1.4393683169342 0.993304534270663 -1.00213045937477 1.68662656907509 2.25130215165349 2.6063192223916 0.861241728373764 1.39081398145173 -0.724446809642082 1.20101770458513 0.634704626652243 0.181236133832969 0.146381297762033 -0.704821739358781 -0.343037963498082 -1.20715157649026 -0.389227941874025 HDCA 1.68225890527346 1.06837413466697 1.66369640403683 1.11482401251701 0.370080451618158 0.195556441722659 -0.573780493511532 0.782588341915688 -0.203196329119195 0.794127923065139 0.268873010043229 0.837242338465885 0.419442032336147 -0.363485180709111 -1.69175267839835 -0.414869484961147 -0.609249420229959 -0.637757200851261 -0.723511321017621 -0.58199909829561 -0.901145176768024 -1.10861187355165 0.641985745359836 1.15118075302236 -2.03580283273018 0.355210403220765 -1.27173100622748 -0.250354693027627 -1.00838149336112 -1.06732586835236 -0.324159958547112 -1.11052004046802 1.84558517229868 -1.18568566582231 0.502629451541252 -1.32268539014984 -1.26084596296182 -1.28507368855821 -0.00528478649467628 -0.650975669175045 1.68225890527346 1.06837413466697 1.66369640403683 1.11482401251701 0.370080451618158 0.195556441722659 -0.573780493511532 0.782588341915688 -0.203196329119195 0.794127923065139 wMCA -0.267964882462039 -0.664215400834708 -0.475049740852615 -0.507482258703904 1.87094571860583 -0.127180505258526 -0.588268278258069 1.18443177828802 0.0714374634428002 1.0667706962424 1.68114109388252 0.814340918760126 1.02502450533122 0.679221858106566 -0.198034790248161 -0.810882757967727 -0.486644968469672 -0.379754312783776 -0.649862294585773 -0.137689708590864 -0.666556158752239 0.916749246226574 -0.314908022564319 2.64268013154251 -0.320662076725019 -0.588151354992844 -0.137844392541513 2.40663242285277 -0.404507520956092 -0.719568654738511 -0.500127556059988 -0.436703360225526 2.77392238353932 -0.743585934123827 1.14420666870148 -0.63324975075256 0.670987870930629 0.708644714469953 0.414953431445838 -0.276394416044637 -0.905250338565897 -0.903656985986543 -0.900479559167684 -0.903216669422579 -0.904037964330556 -0.904640921561026 -0.902288026280324 -0.904418942674568 -0.904244973802435 -0.90456742308404 UDCA 1.64164306824631 1.1173543702924 1.58452940822541 0.912376549020657 0.781023411453249 0.695511779258854 -0.537375358154048 1.08719685967131 -0.0534617744070448 0.967920229905441 -0.10305370056612 0.999817915388533 0.523173574538755 -0.271192045487479 -1.29348210005007 -0.684074646861818 -0.859469750263383 -0.966544518489493 -0.831149996784277 -0.811107666572672 -0.962779829798266 -1.15610637779917 0.290132312512828 0.692287232691706 -1.35372756525455 -0.372673030537094 -1.03475784437622 -0.242595341777772 -1.03678388690956 -1.07428783998616 -0.591237464501603 -1.0555461822007 2.04006820514481 -1.13157653662935 0.202727889827967 -1.16954623489597 -1.21466466321797 -1.22146688700508 -0.792071223675154 -0.911748883489755 1.64164306824631 1.1173543702924 1.58452940822541 0.912376549020657 0.781023411453249 0.695511779258854 -0.537375358154048 1.08719685967131 -0.0534617744070448 0.967920229905441 LCA 1.10619806601975 0.606240760551936 1.43501882004786 1.06840613675631 0.646452637873546 0.272247373310162 0.249496359067587 0.669040970405107 0.305121061157335 0.768509084895192 0.565052332109537 0.697770191886419 0.579453580799274 0.223078784788673 -0.524110018514021 0.0671495169184986 -0.241919465289929 -0.0520302750319022 -0.259879894869641 -0.302483608112392 0.188133555040627 0.0927914727281872 0.433746070295363 0.607173069621005 -0.721763688849 0.598947273983925 -0.60130732936458 0.548428842030255 -0.0971083171880646 -0.308155346972022 0.280021070481223 -0.208396894017522 2.19458387646467 -0.334681682961416 1.70299430988321 -0.3096918365599 0.680514409151297 0.854517016004012 1.64125268328839 0.933100116953775 -1.53893604429828 -1.5901978348918 -1.61638682523682 -1.61257924366062 -1.57731878929407 -1.62822341749088 -1.6207114857925 -1.62657217508136 -1.62809391731866 -1.61489135171773 6_ketoLCA 0.29241820832323 1.12354507509789 2.06801392637238 0.127661137157267 1.93046251295523 0.370596771388094 -0.859041035102116 0.687982439516866 -0.0069620753284187 0.784816153545011 -0.478618513918119 1.05125442682023 0.569130195115944 0.475558819057567 -1.00381941248542 -0.445406892967375 -0.786359726604525 -0.839014821830473 -1.02866810358082 -0.848754816455946 -0.854773784991705 -1.07504612441507 0.794629178121969 0.161903180711158 -1.13244466505152 -0.940660509374284 -0.976550728888063 0.039001275438841 -0.822832685114744 -0.610199978903933 0.0176375136036957 -0.846141744767189 2.67228425337163 -0.930901506953219 -0.519269686022554 -0.847405763174059 -1.05666708669302 -1.06613046787211 -0.838237503031788 -0.872480546995974 0.29241820832323 1.12354507509789 2.06801392637238 0.127661137157267 1.93046251295523 0.370596771388094 -0.859041035102116 0.687982439516866 -0.0069620753284187 0.784816153545011 bMCA 0.906279983139454 -0.695917008968973 -0.414410682591066 0.108919203480782 2.66021393065426 1.83967971044445 0.273663506749385 -0.176845359282387 -0.554374952611711 0.604871378961923 1.74223216953166 0.0711493249691995 2.46068430657345 0.155777670954744 -0.498043568281032 -0.673155973397431 -0.435212885668891 -0.308744942358962 -0.664546882709296 -0.673532643904879 -0.537335808233655 2.75097839600024 -0.430209330293093 2.10958072003577 -0.491648191678779 0.00671751922230208 -0.382642736850628 -0.0365609375622861 -0.596937626040907 -0.644426187064597 -0.618785609385295 -0.658601104108671 1.06833581433505 -0.660324380796182 1.52412171384581 -0.716296597218016 0.148421839254119 0.00354626713781606 0.556391368654834 -0.515696032885155 -0.725886198065423 -0.766162959189497 -0.760219368413698 -0.764856463131234 -0.766060496060172 -0.755614361793603 -0.768708493373905 -0.765550368238372 -0.767973019595084 -0.766283654192368 aMCA -0.00598574076638302 -0.560647302501907 -0.557560516137739 -0.428622549521165 2.86003020039921 0.35899920627716 -0.150636416705002 -0.291519099966021 -0.537785299197304 -0.036223544773275 1.32918762638387 -0.333751081141765 2.81733508885856 0.0705122668984072 -0.241234046134451 -0.622856839127027 -0.507224877678935 -0.407501219444862 -0.617600534305888 -0.521711752867649 -0.538666033762608 1.98053833077077 -0.503388876780274 1.85327415326427 -0.294342284217152 -0.342712428882167 -0.334063581727795 0.591062366283659 -0.551871993779447 -0.617494868640108 -0.603928633667072 -0.586589347553713 0.324681471058052 -0.639001203934811 1.08786747959335 -0.620431025225398 2.21897234355182 2.24641281767261 1.06034888032605 -0.369564997224204 -0.697679933578922 -0.697606304843724 -0.695009627312323 -0.697493332509566 -0.697262891429939 -0.697593939712622 -0.697794030015908 -0.695838091096151 -0.703111317415436 -0.696916667759086 CDCA 0.0371876603327155 -1.10177247103226 0.680434356695332 -0.661687934824669 2.11010124780067 0.0303825174758827 -0.87637831439835 -0.546531503031731 -0.514112752666531 -0.209222789641398 0.741163619232901 -0.0587830196277139 1.34867982219732 0.875477855659757 -0.273235848013373 -0.249019600434541 -0.030598269849003 0.165619011456231 -1.05839841881951 -0.124906091493286 -0.686253522385886 -0.691619384515298 -0.202780960366244 0.0133766471334478 -0.667710556120963 -1.07350387965778 -0.466141386285611 -0.688573139868913 -0.486472973260338 -0.652674963279172 -0.570272648234522 -1.00661225983097 0.881696107346186 -0.864598570192374 0.167701077751238 -0.536945613915124 3.16668701131959 3.06273740616152 1.05062294922761 1.0185395652455 0.0371876603327155 -1.10177247103226 0.680434356695332 -0.661687934824669 2.11010124780067 0.0303825174758827 -0.87637831439835 -0.546531503031731 -0.514112752666531 -0.209222789641398 THDCA 1.47470009359623 0.172122144356963 -0.269122974350876 0.0948780073282885 0.482540380687324 3.91772929975199 -0.274130943942126 -0.0213170042989971 -0.585750587118873 0.706925240428609 -0.472135438614352 0.775392784284739 -0.0139820993421157 -0.485894708602433 -0.783704496239672 -0.29430193257355 -0.400721286387613 -0.438217826382704 -0.607413849517386 -0.608273803891641 -0.361985400382565 0.145539437082197 -0.0082785784187477 1.59257707480846 -0.552629697322196 -0.232359924851473 -0.610588092869416 -0.613522054852168 -0.491345301768667 -0.568779134615192 -0.717348899155609 -0.67422471656429 -0.688300146248788 -0.723482397266105 -0.452015035534355 -0.690412093020855 -0.724671157724634 -0.650171286860861 -0.333847187401426 -0.712050062643655 1.47470009359623 0.172122144356963 -0.269122974350876 0.0948780073282885 0.482540380687324 3.91772929975199 -0.274130943942126 -0.0213170042989971 -0.585750587118873 0.706925240428609 CA -1.05317284323804e-05 -0.822093480748988 -0.576021442679688 -0.4742700191644 0.062972521376589 0.323999060973129 -0.722346126292341 -0.150799451933783 -0.262184228096471 0.990994707186696 0.614381756987283 0.342173894160117 1.02677770575788 -0.0873326580215035 -0.49013671764247 1.44036227479775 -0.448286227231672 0.0216195929389712 -0.674994811844721 -0.083531837393046 0.0352610837036534 1.36933530312632 -0.441900848575863 0.935889718657023 0.223864713870676 -0.0739675905752547 1.99717558628381 -0.367238910267036 0.326431586175342 -0.708137967724871 -0.707350161267336 -0.55817831747482 -0.497406650917265 -0.85733745384923 0.569462967741876 -0.612481678381037 3.07333302844231 3.10038105015101 1.48009812682253 0.855768419809139 -1.11075820583908 -1.11075820583908 -0.331842904341656 -1.11075820583908 -1.11075820583908 -0.497406650917265 -0.569718991019409 -1.11075820583908 -1.11075820583908 -1.11075820583908 TbMCA 2.22320520428081 0.656963633786188 0.105952551110459 0.732053594970207 2.03481704614311 2.94974203218479 0.246456054190273 0.441512295631852 -0.576252774473059 0.41144077963087 0.238189052154556 0.359422623555127 0.814759146854751 0.0306020253923627 -0.711402860761836 1.40638276531912 -0.463534925799824 0.186099833024064 -0.970008423296313 -0.134252417781196 -0.591827427305391 3.32913583764342 -0.0976075692159982 1.63111967596057 0.313705391667065 -0.359344643696383 -0.261490817307997 0.644693412999651 -0.663541893388867 -0.470487261322698 -0.621105405861684 -0.660213773658156 -0.32091137492002 -0.746223757588494 -0.643644238059348 -0.722334727350613 -0.667462205242481 -0.671856270794416 -0.302565262952505 -0.514842451328084 -0.604784590954495 -0.725283844122667 -0.72405208450703 -0.787653518506743 -0.782004005654255 -0.779753675587226 -0.756788465061072 -0.815000950742374 -0.793551752050851 -0.816469587207172 TCDCA 0.164259218271135 -0.449937203054766 -0.296974630426357 -0.226255544513712 -0.369549995662995 -0.337941683840573 -0.509982682854456 -0.336987762521299 -0.538935483977278 -0.259539664059182 -0.240280766072764 -0.433204907481559 -0.29052921610694 -0.433514287368891 -0.560437386146853 0.222164820516779 -0.418406236204177 -0.139680739375301 -0.467082005144415 -0.269671855369306 -0.328299344018725 0.0887189624475661 -0.179874343071186 -0.0409627736591074 -0.303265354802109 -0.300584062445231 -0.439031562026312 -0.426733711504864 -0.421835196622107 -0.371844563160707 -0.498561408680449 -0.451870827350591 -0.50175833418288 -0.491265199670869 -0.380404073376893 -0.857140432595448 -0.512225687037613 -0.45065908945854 -0.350832512479407 -0.491033164755369 3.02945213651029 1.70125849853663 1.14568956586015 5.00914825389063 0.598628580085297 1.89258417719421 -0.0372759966684007 -0.0358064422035736 0.242454984794304 0.355816931844214 TwMCA 0.794783658985415 -0.738582176551074 -0.738582176551074 -0.738582176551074 0.250188739847804 4.12641567248419 -0.738582176551074 0.23121197582734 0.166563617325411 0.351567962400081 0.751990419315106 -0.738582176551074 0.594394125362609 0.213457875797456 -0.738582176551074 0.825121009251686 0.622770118810659 0.871225630563149 -0.738582176551074 -0.738582176551074 -0.738582176551074 3.09823167290563 0.760752844580931 1.47096779010922 0.711336841628314 -0.738582176551074 -0.738582176551074 -0.738582176551074 -0.738582176551074 0.696945067572526 -0.738582176551074 -0.738582176551074 0.391813985423347 0.258543610450102 -0.738582176551074 -0.738582176551074 -0.738582176551074 0.486544972526845 1.10228365261634 -0.738582176551074 -0.182583368484656 -0.298430781592133 -0.575109453793851 -0.660008184639765 -0.826364356641441 -0.525413257010058 0.0747364571995412 -0.442246633484132 -0.597372127288999 -0.711258183578253 TCA 0.70963698612464 -0.580945523104978 0.121556256343624 0.157853770266829 0.910264631359838 0.0817891271189347 -0.862937553541985 0.162429087147906 -0.493747608879797 0.182865502550047 0.521019547702266 0.248597555074844 0.718406343480036 -0.950592999455273 0.370415367033502 2.541784503511 -0.0958475507888554 1.38068346201584 -0.344211002149951 1.68959360676985 -0.745428164979673 0.973747153084773 0.173524230584516 0.678410448411294 3.23292424603826 0.252867850830515 3.24985291849824 -0.523563423888145 -0.578695992305115 0.0960107370909471 -0.403728249244619 -0.693193297254051 -0.896413622055193 -0.472129236616711 -0.601115045022389 -0.797052990454485 -0.537289374531374 -0.720835836743888 -0.600733768615633 -0.672108711960424 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-0.660071356187398 1.77663530364163 ACA 0.289202750896784 -1.37467250418798 -0.541440269142444 0.0645502724080634 -0.600078373697128 0.284252781031779 -0.990174075750847 -1.37467250418798 -0.202938483758592 -0.178188634433563 -0.530588412130701 -1.37467250418798 -0.177617484064524 -0.90659573841479 -0.605980260843865 -0.420356390906151 -0.653956891843151 -0.100702567700589 0.186776451382435 0.139561354208535 -0.394464240843044 -0.320214692867958 -0.525828825722042 -0.599507223328089 -0.833107724265089 -0.430637097548855 -1.37467250418798 -0.507361630456444 -0.542963336793216 -0.739248680286327 0.00952945352396149 -0.744960183976718 0.215524353290738 -0.505838562805673 0.158218932930479 0.302148825928338 0.595910499070793 -0.292418708241388 -0.271857294955979 0.598956634372335 2.00436730912127 2.04054016582708 2.4096936876827 1.47395899974027 1.81874343918355 1.45035145115332 1.52783751788629 2.3464863801757 -1.173951226162 1.37305576787669 TUDCA -0.141916142345262 -0.542879413937072 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