Mercurial > repos > computational-metabolomics > dimspy_align_samples
changeset 1:c72868b80c29 draft
"planemo upload for repository https://github.com/computational-metabolomics/dimspy-galaxy commit 680116d0cf6a6d7246cba655452dea43269aeba4"
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--- a/README.rst Sat Apr 11 16:51:19 2020 -0400 +++ b/README.rst Tue Apr 28 17:44:59 2020 -0400 @@ -1,6 +1,6 @@ Galaxy tool wrappers for DIMSpy -======================== -|Build Status (Travis)| |Git| |Bioconda| |License| +=============================== +|Build Status (Travis)| |galaxy-eu| |Git| |Bioconda| |License| Galaxy tool wrappers for Python package DIMSpy: data processing of direct-infusion mass spectrometry (DIMS)-based metabolomics and lipidomics data @@ -11,7 +11,7 @@ Version -------- -v1.4.0+Galaxy0 (`DIMSpy v1.4.0 <https://pypi.org/project/dimspy/1.4.0/>`_) +v2.0.0+Galaxy0 (`DIMSpy v2.0.0 <https://pypi.org/project/dimspy/2.0.0/>`_) Galaxy @@ -19,11 +19,19 @@ `Galaxy <https://galaxyproject.org>`_ is an open, web-based platform for data intensive biomedical research. Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses. -Authors, contributors & Contacts ----------------------------------- - - Ralf J. M. Weber (r.j.weber@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ - - Thomas N. Lawson (tnl495@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ - - Martin R. Jones (m.r.jones.1@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`_ +Credits +------- + +**Authors and contributors** + - Ralf J. M. Weber (r.j.weber@bham.ac.uk) - `University of Birmingham (UK) <https://www.birmingham.ac.uk/staff/profiles/biosciences/weber-ralf.aspx>`__ + - Thomas N. Lawson (t.n.lawson@bham.ac.uk) - `University of Birmingham (UK) <http://www.birmingham.ac.uk/index.aspx>`__ + - Martin R. Jones (martin.jones@eawag.ch) - `Eawag (Switzerland) <https://www.eawag.ch/en/aboutus/portrait/organisation/staff/profile/martin-jones/show/>`_ + + +**DIMSpy acknowledges support from the following funders:** + - BBSRC, grant number BB/M019985/1 + - European Commission's H2020 programme, grant agreement number 654241 + - Wellcome Trust, grant number 202952/Z/16/Z Bugs @@ -36,8 +44,10 @@ Changes ------- +v2.0.0+galaxy0 + - First release (Python 3-based version `DIMSpy <https://pypi.org/project/dimspy/2.0.0/>`_) + v1.4.0+galaxy0 - - First stable release - Final release (Python 2-based version `DIMSpy <https://pypi.org/project/dimspy/1.4.0/>`_) @@ -59,6 +69,9 @@ .. |Git| image:: https://img.shields.io/badge/repository-GitHub-blue.svg?style=flat&maxAge=3600 :target: https://github.com/computational-metabolomics/dimspy +.. |galaxy-eu| image:: https://img.shields.io/badge/usegalaxy-.eu-brightgreen?logo=data:image/png;base64,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 + :target: http://usegalaxy.eu + .. |Bioconda| image:: https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat&maxAge=3600 :target: http://bioconda.github.io/recipes/dimspy/README.html
--- a/align_samples.xml Sat Apr 11 16:51:19 2020 -0400 +++ b/align_samples.xml Tue Apr 28 17:44:59 2020 -0400 @@ -87,7 +87,7 @@ Description ----------- -Standard DIMS processing workflow: Process Scans -> Replicate Filter -> **Align Samples** -> [Missing values sample filter] -> Blank Filter -> Sample Filter -> Matrix processing -> Statistics +Standard DIMS processing workflow: Process Scans -> [Replicate Filter] -> **Align Samples** -> Blank Filter -> Sample Filter -> [Missing values sample filter] -> Pre-processing -> Statistics |
--- a/macros.xml Sat Apr 11 16:51:19 2020 -0400 +++ b/macros.xml Tue Apr 28 17:44:59 2020 -0400 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">1.4.0</token> + <token name="@TOOL_VERSION@">2.0.0</token> <token name="@GALAXY_TOOL_VERSION@">0</token> <xml name="requirements"> @@ -7,6 +7,7 @@ <requirement type="package" version="@TOOL_VERSION@">dimspy</requirement> </requirements> </xml> + <token name="@HDF5_PM_TO_TXT@"> dimspy hdf5-pm-to-txt
--- a/test-data/batch04_QC17_rep01_262.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,499 +1,499 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -97.0050038629 24371.8476562 10.2138983463 1 0.1 nan 1.0 1.0 1 0 0 -98.9955018467 82339.6554688 34.2217993561 10 1.0 6.92819640371 10.0 1.0 1 1 1 -101.752289053 26659.7988281 11.3852899456 1 0.1 nan 1.0 1.0 1 0 0 -101.753170732 27749.7890625 11.6295460489 1 0.1 nan 1.0 1.0 1 0 0 -101.760001089 27966.8964844 12.0169301401 1 0.1 nan 1.0 1.0 1 0 0 -101.760785449 27373.5214844 10.900619804 1 0.1 nan 1.0 1.0 1 0 0 -101.761942982 31181.6132812 13.3163686068 1 0.1 nan 1.0 1.0 1 0 0 -101.762415519 29687.0507812 11.8219080382 1 0.1 nan 1.0 1.0 1 0 0 -101.762823343 33850.9179688 14.186443307 1 0.1 nan 1.0 1.0 1 0 0 -101.763862658 24648.4902344 10.1551295314 1 0.1 nan 1.0 1.0 1 0 0 -101.769632024 30046.4433594 12.9104783225 1 0.1 nan 1.0 1.0 1 0 0 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--- a/test-data/batch04_QC17_rep01_262_2_263_3_264.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262_2_263_3_264.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,436 +1,436 @@ mz intensity snr present fraction rsd occurrence purity present_flag flags -98.9955011572 84070.4861979 32.5719724663 3 1.0 1.87384937773 3.0 1.0 1 1 -101.772204612 29348.18125 11.0363579242 1 0.333333333333 nan 1.0 1.0 0 0 -101.775137765 32479.0789063 12.137428113 1 0.333333333333 nan 1.0 1.0 0 0 -101.779872302 40495.5066406 15.0839046164 1 0.333333333333 nan 1.0 1.0 0 0 -101.780514162 31097.784375 12.9298184227 1 0.333333333333 nan 1.0 1.0 0 0 -101.780918614 39182.8179688 16.3508209469 1 0.333333333333 nan 1.0 1.0 0 0 -101.781524007 40012.0361328 15.7096977432 2 0.666666666667 2.05975057731 2.0 1.0 1 1 -101.781813314 42852.5403646 16.0113159229 1 0.333333333333 nan 1.0 1.0 0 0 -101.782467224 37896.9567057 14.3413984371 1 0.333333333333 nan 1.0 1.0 0 0 -101.784935333 29937.0722656 11.2726505855 1 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--- a/test-data/batch04_QC17_rep01_262_scan5.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep01_262_scan5.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086253583 259112.28125 108.590310357 1 1.0 nan 1.0 1.0 1 1 1 -132.075569347 292439.75 122.557383463 1 1.0 nan 1.0 1.0 1 1 1 -132.07609471 1416429.125 593.605511635 1 1.0 nan 1.0 1.0 1 1 1 -132.076675568 13824452.0 5793.63326953 1 1.0 nan 1.0 1.0 1 1 1 -132.077210117 1575695.125 660.351650744 1 1.0 nan 1.0 1.0 1 1 1 -132.10191987 313542.46875 131.401235894 1 1.0 nan 1.0 1.0 1 1 1 -133.080118521 416953.09375 174.739173443 1 1.0 nan 1.0 1.0 1 1 1 -136.04814365 456499.09375 191.312345477 1 1.0 nan 1.0 1.0 1 1 1 -140.068182551 1010273.5625 423.391431575 1 1.0 nan 1.0 1.0 1 1 1 -146.117590681 349931.4375 146.651340563 1 1.0 nan 1.0 1.0 1 1 1 -147.075656347 265543.125 111.285386466 1 1.0 nan 1.0 1.0 1 1 1 -147.076406922 1787055.75 748.929914018 1 1.0 nan 1.0 1.0 1 1 1 -148.003903094 628156.9375 263.251731901 1 1.0 nan 1.0 1.0 1 1 1 -148.060455078 628223.0 263.279417765 1 1.0 nan 1.0 1.0 1 1 1 -156.042176052 358481.28125 150.23445975 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625358315543 259112.28125 108.59031035686559 1 1.0 nan 1.0 1.0 1 1 1 +132.07556934683342 292439.75 122.55738346321314 1 1.0 nan 1.0 1.0 1 1 1 +132.0760947095863 1416429.125 593.6055116347502 1 1.0 nan 1.0 1.0 1 1 1 +132.07667556766077 13824452.0 5793.6332695291385 1 1.0 nan 1.0 1.0 1 1 1 +132.07721011678618 1575695.125 660.3516507442663 1 1.0 nan 1.0 1.0 1 1 1 +132.10191987007823 313542.46875 131.40123589421844 1 1.0 nan 1.0 1.0 1 1 1 +133.08011852067256 416953.09375 174.7391734430487 1 1.0 nan 1.0 1.0 1 1 1 +136.04814364993567 456499.09375 191.31234547741212 1 1.0 nan 1.0 1.0 1 1 1 +140.06818255116025 1010273.5625 423.3914315754234 1 1.0 nan 1.0 1.0 1 1 1 +146.11759068119005 349931.4375 146.65134056338408 1 1.0 nan 1.0 1.0 1 1 1 +147.0756563467944 265543.125 111.28538646557091 1 1.0 nan 1.0 1.0 1 1 1 +147.07640692191154 1787055.75 748.9299140178103 1 1.0 nan 1.0 1.0 1 1 1 +148.0039030938299 628156.9375 263.25173190123814 1 1.0 nan 1.0 1.0 1 1 1 +148.06045507805527 628223.0 263.2794177652325 1 1.0 nan 1.0 1.0 1 1 1 +156.04217605179727 358481.28125 150.23445974953887 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file
--- a/test-data/batch04_QC17_rep02_263.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep02_263.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,511 +1,511 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -98.9955019004 84451.2265625 31.7440778089 10 1.0 7.77367705111 10.0 1.0 1 1 1 -101.761245271 32550.375 11.7929465044 1 0.1 nan 1.0 1.0 1 0 0 -101.762109411 35030.5703125 12.6915171243 1 0.1 nan 1.0 1.0 1 0 0 -101.76262088 35174.5234375 13.418830959 1 0.1 nan 1.0 1.0 1 0 0 -101.763132954 26464.4316406 10.0959927785 1 0.1 nan 1.0 1.0 1 0 0 -101.763354418 28354.5146484 10.7086199539 2 0.2 4.57943273784 2.0 1.0 1 0 0 -101.764453602 30835.7578125 11.6280785711 2 0.2 13.9128862206 2.0 1.0 1 0 0 -101.7651537 27039.2695312 10.1936221136 1 0.1 nan 1.0 1.0 1 0 0 -101.771710654 31634.0732422 11.6823623565 2 0.2 19.4181918985 2.0 1.0 1 0 0 -101.772204612 29348.18125 11.0363579242 5 0.5 8.49275304413 5.0 1.0 1 1 1 -101.772782957 29805.6152344 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--- a/test-data/batch04_QC17_rep02_263_scan5.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep02_263_scan5.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086250677 337163.65625 122.712121131 1 1.0 nan 1.0 1.0 1 1 1 -132.075550122 332844.34375 121.140089304 1 1.0 nan 1.0 1.0 1 1 1 -132.076099853 1704481.875 620.353298566 1 1.0 nan 1.0 1.0 1 1 1 -132.076679466 16160045.0 5881.51588337 1 1.0 nan 1.0 1.0 1 1 1 -132.077214638 1822359.625 663.255398091 1 1.0 nan 1.0 1.0 1 1 1 -132.101933824 282666.40625 102.877619342 1 1.0 nan 1.0 1.0 1 1 1 -133.080131913 404403.65625 147.184400014 1 1.0 nan 1.0 1.0 1 1 1 -136.048154103 493627.65625 179.657847531 1 1.0 nan 1.0 1.0 1 1 1 -140.068179697 1347873.625 490.564236313 1 1.0 nan 1.0 1.0 1 1 1 -146.117584879 372159.3125 135.448936411 1 1.0 nan 1.0 1.0 1 1 1 -147.075632546 385539.5625 140.318734292 1 1.0 nan 1.0 1.0 1 1 1 -147.076382858 2844217.0 1035.16465834 1 1.0 nan 1.0 1.0 1 1 1 -148.003894141 682524.0 248.407460918 1 1.0 nan 1.0 1.0 1 1 1 -148.060455449 776103.0625 282.465951625 1 1.0 nan 1.0 1.0 1 1 1 -156.042166366 644582.6875 234.598561741 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625067696138 337163.65625 122.71212113134303 1 1.0 nan 1.0 1.0 1 1 1 +132.07555012249767 332844.34375 121.14008930383456 1 1.0 nan 1.0 1.0 1 1 1 +132.07609985276392 1704481.875 620.3532985657575 1 1.0 nan 1.0 1.0 1 1 1 +132.07667946555688 16160045.0 5881.515883365481 1 1.0 nan 1.0 1.0 1 1 1 +132.07721463819422 1822359.625 663.2553980908755 1 1.0 nan 1.0 1.0 1 1 1 +132.1019338237196 282666.40625 102.87761934160547 1 1.0 nan 1.0 1.0 1 1 1 +133.08013191302553 404403.65625 147.18440001407478 1 1.0 nan 1.0 1.0 1 1 1 +136.0481541025354 493627.65625 179.65784753092277 1 1.0 nan 1.0 1.0 1 1 1 +140.068179697104 1347873.625 490.5642363128883 1 1.0 nan 1.0 1.0 1 1 1 +146.1175848792974 372159.3125 135.44893641144736 1 1.0 nan 1.0 1.0 1 1 1 +147.0756325460884 385539.5625 140.31873429248054 1 1.0 nan 1.0 1.0 1 1 1 +147.07638285818732 2844217.0 1035.1646583433474 1 1.0 nan 1.0 1.0 1 1 1 +148.00389414102017 682524.0 248.40746091846538 1 1.0 nan 1.0 1.0 1 1 1 +148.0604554487374 776103.0625 282.4659516246609 1 1.0 nan 1.0 1.0 1 1 1 +156.0421663663729 644582.6875 234.5985617412364 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file
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--- a/test-data/batch04_QC17_rep03_264_scan5.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC17_rep03_264_scan5.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,16 +1,16 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag flags -118.086251246 317588.40625 119.748138639 1 1.0 nan 1.0 1.0 1 1 1 -132.075558769 336786.0625 126.986701372 1 1.0 nan 1.0 1.0 1 1 1 -132.076089225 1503678.875 566.968890702 1 1.0 nan 1.0 1.0 1 1 1 -132.076675013 16059164.0 6055.18009867 1 1.0 nan 1.0 1.0 1 1 1 -132.077209793 1795780.75 677.10721797 1 1.0 nan 1.0 1.0 1 1 1 -132.101921999 285028.125 107.471137978 1 1.0 nan 1.0 1.0 1 1 1 -133.08011769 461302.875 173.93632621 1 1.0 nan 1.0 1.0 1 1 1 -136.04813844 506052.625 190.80942095 1 1.0 nan 1.0 1.0 1 1 1 -140.068171152 1307694.5 493.072099615 1 1.0 nan 1.0 1.0 1 1 1 -146.117584259 391558.0 147.638707038 1 1.0 nan 1.0 1.0 1 1 1 -147.075637569 322906.625 121.753396966 1 1.0 nan 1.0 1.0 1 1 1 -147.07639398 2336210.5 880.878688697 1 1.0 nan 1.0 1.0 1 1 1 -148.003903003 731813.9375 275.933740404 1 1.0 nan 1.0 1.0 1 1 1 -148.060453166 780531.875 294.303058109 1 1.0 nan 1.0 1.0 1 1 1 -156.042166811 522879.53125 197.154081721 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file +118.08625124582368 317588.40625 119.74813863859575 1 1.0 nan 1.0 1.0 1 1 1 +132.07555876901927 336786.0625 126.98670137237345 1 1.0 nan 1.0 1.0 1 1 1 +132.07608922473702 1503678.875 566.9688907021545 1 1.0 nan 1.0 1.0 1 1 1 +132.07667501282035 16059164.0 6055.1800986656635 1 1.0 nan 1.0 1.0 1 1 1 +132.07720979273736 1795780.75 677.107217970182 1 1.0 nan 1.0 1.0 1 1 1 +132.10192199854097 285028.125 107.47113797829009 1 1.0 nan 1.0 1.0 1 1 1 +133.08011768986054 461302.875 173.9363262095869 1 1.0 nan 1.0 1.0 1 1 1 +136.04813844032049 506052.625 190.80942094977783 1 1.0 nan 1.0 1.0 1 1 1 +140.0681711521587 1307694.5 493.07209961455936 1 1.0 nan 1.0 1.0 1 1 1 +146.11758425867885 391558.0 147.63870703813285 1 1.0 nan 1.0 1.0 1 1 1 +147.07563756894905 322906.625 121.75339696557656 1 1.0 nan 1.0 1.0 1 1 1 +147.07639398009738 2336210.5 880.8786886972298 1 1.0 nan 1.0 1.0 1 1 1 +148.003903002935 731813.9375 275.9337404036821 1 1.0 nan 1.0 1.0 1 1 1 +148.06045316588452 780531.875 294.3030581090146 1 1.0 nan 1.0 1.0 1 1 1 +156.04216681053924 522879.53125 197.15408172085614 1 1.0 nan 1.0 1.0 1 1 1 \ No newline at end of file
--- a/test-data/batch04_QC18_rep01_280.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC18_rep01_280.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,546 +1,546 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag rsd_flag flags -98.9954996926 80208.3953125 30.813462032 10 1.0 13.1883919759 10.0 1.0 1 1 1 1 -101.759610091 26695.9101562 10.1854822123 1 0.1 nan 1.0 1.0 1 0 0 0 -101.760365942 26872.4453125 10.4309947507 1 0.1 nan 1.0 1.0 1 0 0 0 -101.762686038 27960.1679688 10.5797635172 2 0.2 1.58269631786 2.0 1.0 1 0 1 0 -101.763597815 25178.9960938 10.045997821 1 0.1 nan 1.0 1.0 1 0 0 0 -101.764306425 30354.375 10.7879123064 1 0.1 nan 1.0 1.0 1 0 0 0 -101.766635331 26666.5117188 10.639491647 1 0.1 nan 1.0 1.0 1 0 0 0 -101.769521884 29821.4394531 11.1879744811 1 0.1 nan 1.0 1.0 1 0 0 0 -101.772366701 25563.8984375 10.1519753986 1 0.1 nan 1.0 1.0 1 0 0 0 -101.773920395 28159.5273438 10.6573236318 2 0.2 4.93272189105 2.0 1.0 1 0 1 0 -101.774461656 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--- a/test-data/batch04_QC18_rep02_281.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC18_rep02_281.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,502 +1,502 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag rsd_flag flags -98.9955003428 105195.025 39.8878170701 10 1.0 6.59810533669 10.0 1.0 1 1 1 1 -101.75276154 30539.2851562 10.905372815 1 0.1 nan 1.0 1.0 1 0 0 0 -101.754367433 28890.609375 11.6182835689 1 0.1 nan 1.0 1.0 1 0 0 0 -101.764014372 34162.859375 13.7385052212 1 0.1 nan 1.0 1.0 1 0 0 0 -101.766739909 30527.2636719 10.9860538077 1 0.1 nan 1.0 1.0 1 0 0 0 -101.773634898 26218.9941406 10.5439004371 1 0.1 nan 1.0 1.0 1 0 0 0 -101.774158597 27432.5058594 10.7123940664 1 0.1 nan 1.0 1.0 1 0 0 0 -101.77479808 28445.8359375 11.1080994814 1 0.1 nan 1.0 1.0 1 0 0 0 -101.77622332 24926.2285156 10.1709657094 1 0.1 nan 1.0 1.0 1 0 0 0 -101.776969969 44213.7421875 15.9114998296 1 0.1 nan 1.0 1.0 1 0 0 0 -101.777243997 50399.2695312 17.9972393274 1 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--- a/test-data/batch04_QC18_rep03_282.txt Sat Apr 11 16:51:19 2020 -0400 +++ b/test-data/batch04_QC18_rep03_282.txt Tue Apr 28 17:44:59 2020 -0400 @@ -1,516 +1,516 @@ mz intensity snr present fraction rsd occurrence purity snr_flag fraction_flag rsd_flag flags -98.9955018765 82253.4171875 32.3056045472 10 1.0 6.15287346541 10.0 1.0 1 1 1 1 -101.752816542 25891.5410156 10.1742255293 1 0.1 nan 1.0 1.0 1 0 0 0 -101.754218528 25756.6875 10.3110174589 1 0.1 nan 1.0 1.0 1 0 0 0 -101.754919587 25550.6679688 10.2443423925 1 0.1 nan 1.0 1.0 1 0 0 0 -101.756286448 28137.671875 11.0568551849 1 0.1 nan 1.0 1.0 1 0 0 0 -101.761808201 26206.2382812 10.5071882309 1 0.1 nan 1.0 1.0 1 0 0 0 -101.764257907 31043.203125 11.902539427 1 0.1 nan 1.0 1.0 1 0 0 0 -101.764709916 28157.2539062 10.7816060363 1 0.1 nan 1.0 1.0 1 0 0 0 -101.76604175 26935.96875 10.7815407996 1 0.1 nan 1.0 1.0 1 0 0 0 -101.773779191 32049.0517578 12.5003202925 2 0.2 30.3025137535 2.0 1.0 1 0 0 0 -101.774853717 29703.9023438 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