REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o7i_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLPREDTVYI GGALWGPATT WNLYAPQSTW GTDQFMYLPA FQYDLGRDAW DATA SEQUENCE IPVIAERYEF VDDKTLRIYI RPEARWSDGV PITADDFVYA LELTKELGIG DATA SEQUENCE PGGGWDTYIE YVKAVDTKVV EFKAKEENLN YFQFLSYSLG AQPMPKHVYE DATA SEQUENCE RIRAQMNIKD WINDKPEEQV VSGPYKLYYY DPNIVVYQRV DDWWGKDIFG DATA SEQUENCE LPRPKYLAHV IYKDNPSASL AFERGDIDWN GLFIPSVWEL WEKKGLPVGT DATA SEQUENCE WYKKEPYFIP DGVGFVYVNN TKPGLSDPAV RKAIAYAIPY NEMLKKAYFG DATA SEQUENCE YGSQAHPSMV IDLFEPYKQY IDYELAKKTF GTEDGRIPFD LDMANKILDE DATA SEQUENCE AGYKKGPDGV RVGPDGTKLG PYTISVPYGW TDWMMMCEMI AKNLRSIGID DATA SEQUENCE VKTEFPDFSV WADRMTKGTF DLIISWSVGP SFDHPFNIYR FVLDKRLSKP DATA SEQUENCE VGEVTWAGDW ERYDNDEVVE LLDKAVSTLD PEVRKQAYFR IQQIIYRDMP DATA SEQUENCE SIPAFYTAHW YEYSTKYWIN WPSEDNPAWF RPSPWHADAW PTLFIISKKS DATA SEQUENCE DPQPVPSWLG TVDEGGIEIP TAKIFEDLQK AT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.557 174.600 -0.072 0.000 1.055 2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 L N 3.301 124.470 121.223 -0.091 0.000 2.395 3 L HA 0.470 4.807 4.340 -0.005 0.000 0.269 3 L C -1.814 175.020 176.870 -0.060 0.000 1.133 3 L CA -1.754 52.969 54.840 -0.196 0.000 0.812 3 L CB 0.183 42.072 42.059 -0.284 0.000 1.125 3 L HN 0.211 nan 8.230 nan 0.000 0.452 4 P HA 0.095 nan 4.420 nan 0.000 0.276 4 P C -0.037 177.295 177.300 0.054 0.000 1.264 4 P CA -0.400 62.724 63.100 0.041 0.000 0.769 4 P CB 1.120 32.876 31.700 0.093 0.000 0.840 5 R N 4.021 124.526 120.500 0.007 0.000 2.091 5 R HA -0.167 4.170 4.340 -0.005 0.000 0.238 5 R C 1.605 177.802 176.300 -0.172 0.000 1.136 5 R CA 1.875 57.930 56.100 -0.074 0.000 0.959 5 R CB -0.622 29.547 30.300 -0.218 0.000 0.856 5 R HN 0.486 nan 8.270 nan 0.000 0.437 6 E N -0.381 119.744 120.200 -0.126 0.000 2.347 6 E HA -0.097 4.250 4.350 -0.005 0.000 0.196 6 E C 0.238 176.801 176.600 -0.062 0.000 1.008 6 E CA 0.831 57.157 56.400 -0.125 0.000 0.852 6 E CB 0.145 29.818 29.700 -0.045 0.000 0.783 6 E HN 0.399 nan 8.360 nan 0.000 0.505 7 D N 0.294 120.772 120.400 0.130 0.000 2.424 7 D HA 0.071 4.707 4.640 -0.005 0.000 0.220 7 D C -0.416 176.146 176.300 0.437 0.000 1.150 7 D CA 0.306 54.482 54.000 0.293 0.000 0.831 7 D CB 0.983 41.890 40.800 0.179 0.000 0.981 7 D HN -0.079 nan 8.370 nan 0.000 0.500 8 T N 0.426 115.248 114.554 0.448 0.000 2.848 8 T HA 0.335 4.681 4.350 -0.005 0.000 0.285 8 T C -0.045 174.833 174.700 0.297 0.000 0.995 8 T CA -0.457 61.787 62.100 0.240 0.000 0.970 8 T CB 2.887 71.734 68.868 -0.034 0.000 0.976 8 T HN -0.308 nan 8.240 nan 0.000 0.441 9 V N 4.265 124.157 119.914 -0.037 0.000 2.364 9 V HA 0.323 4.440 4.120 -0.005 0.000 0.272 9 V C -0.805 175.280 176.094 -0.015 0.000 1.036 9 V CA -0.720 61.531 62.300 -0.082 0.000 0.880 9 V CB 0.014 31.607 31.823 -0.382 0.000 0.991 9 V HN 0.776 nan 8.190 nan 0.000 0.460 10 Y N 5.307 125.729 120.300 0.204 0.000 2.304 10 Y HA 0.573 5.120 4.550 -0.004 0.000 0.328 10 Y C 0.299 176.260 175.900 0.103 0.000 1.123 10 Y CA -0.113 58.076 58.100 0.149 0.000 1.218 10 Y CB 1.129 39.673 38.460 0.139 0.000 1.207 10 Y HN 0.459 nan 8.280 nan 0.000 0.495 11 I N 1.906 122.510 120.570 0.056 0.000 2.646 11 I HA 0.737 4.904 4.170 -0.005 0.000 0.299 11 I C 0.260 175.908 176.117 -0.782 0.000 1.036 11 I CA -0.531 60.611 61.300 -0.263 0.000 1.074 11 I CB 2.355 40.204 38.000 -0.252 0.000 1.258 11 I HN 0.694 nan 8.210 nan 0.000 0.430 12 G N 1.302 109.693 108.800 -0.682 0.000 2.619 12 G HA2 0.533 4.490 3.960 -0.005 0.000 0.296 12 G HA3 0.533 4.490 3.960 -0.005 0.000 0.296 12 G C 0.293 174.930 174.900 -0.437 0.000 1.334 12 G CA -0.319 44.402 45.100 -0.633 0.000 0.934 12 G HN 1.078 nan 8.290 nan 0.000 0.476 13 G N -1.205 107.391 108.800 -0.340 0.000 2.162 13 G HA2 0.065 4.022 3.960 -0.005 0.000 0.260 13 G HA3 0.065 4.022 3.960 -0.005 0.000 0.260 13 G C 0.990 175.855 174.900 -0.059 0.000 0.976 13 G CA 1.432 46.424 45.100 -0.179 0.000 0.655 13 G HN 1.813 nan 8.290 nan 0.000 0.533 14 A N -1.308 121.372 122.820 -0.232 0.000 1.999 14 A HA 0.726 5.043 4.320 -0.005 0.000 0.200 14 A C 0.872 178.047 177.584 -0.682 0.000 1.363 14 A CA 1.304 53.063 52.037 -0.464 0.000 0.844 14 A CB 0.262 18.594 19.000 -1.114 0.000 0.954 14 A HN 1.281 nan 8.150 nan 0.000 0.481 15 L N 0.239 120.772 121.223 -1.150 0.000 2.265 15 L HA 0.639 4.976 4.340 -0.005 0.000 0.289 15 L C -1.744 174.646 176.870 -0.800 0.000 1.033 15 L CA -0.575 53.746 54.840 -0.865 0.000 0.814 15 L CB 0.464 41.937 42.059 -0.978 0.000 1.203 15 L HN 0.352 nan 8.230 nan 0.000 0.423 16 W N 5.031 126.139 121.300 -0.320 0.000 2.739 16 W HA 0.705 5.362 4.660 -0.005 0.000 0.331 16 W C 0.668 177.163 176.519 -0.040 0.000 1.049 16 W CA 0.188 57.456 57.345 -0.130 0.000 1.234 16 W CB 1.818 31.252 29.460 -0.043 0.000 1.404 16 W HN 1.015 nan 8.180 nan 0.000 0.477 17 G N 3.186 112.182 108.800 0.325 0.000 2.796 17 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.226 17 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.226 17 G C -2.661 172.331 174.900 0.153 0.000 1.381 17 G CA -1.245 44.016 45.100 0.267 0.000 0.867 17 G HN 0.356 nan 8.290 nan 0.000 0.552 18 P HA 0.509 nan 4.420 nan 0.000 0.274 18 P C 0.330 177.665 177.300 0.059 0.000 1.237 18 P CA 0.533 63.695 63.100 0.104 0.000 0.793 18 P CB 0.675 32.441 31.700 0.109 0.000 0.977 19 A N 1.919 124.759 122.820 0.034 0.000 2.531 19 A HA 0.308 4.625 4.320 -0.005 0.000 0.236 19 A C 1.331 178.810 177.584 -0.175 0.000 1.062 19 A CA 0.856 52.807 52.037 -0.143 0.000 0.760 19 A CB -0.625 18.279 19.000 -0.159 0.000 0.995 19 A HN 0.710 nan 8.150 nan 0.000 0.501 20 T N -0.971 113.363 114.554 -0.366 0.000 3.478 20 T HA 0.474 4.821 4.350 -0.005 0.000 0.223 20 T C 0.790 175.268 174.700 -0.370 0.000 0.958 20 T CA 0.939 62.898 62.100 -0.234 0.000 1.324 20 T CB -0.457 68.347 68.868 -0.106 0.000 1.262 20 T HN 1.453 nan 8.240 nan 0.000 0.379 21 T N -2.509 111.712 114.554 -0.554 0.000 2.812 21 T HA 0.522 4.869 4.350 -0.005 0.000 0.294 21 T C -1.538 172.689 174.700 -0.787 0.000 1.159 21 T CA -0.983 60.837 62.100 -0.467 0.000 1.008 21 T CB 1.375 70.145 68.868 -0.163 0.000 1.289 21 T HN 0.496 nan 8.240 nan 0.000 0.514 22 W N 1.801 123.001 121.300 -0.166 0.000 1.903 22 W HA 0.365 5.022 4.660 -0.004 0.000 0.349 22 W C 0.095 176.586 176.519 -0.046 0.000 0.814 22 W CA -0.675 56.625 57.345 -0.075 0.000 2.728 22 W CB 0.158 29.574 29.460 -0.074 0.000 1.621 22 W HN 0.637 nan 8.180 nan 0.000 0.644 23 N N 1.439 120.166 118.700 0.045 0.000 2.531 23 N HA 0.221 4.958 4.740 -0.005 0.000 0.268 23 N C 0.401 175.987 175.510 0.126 0.000 1.023 23 N CA -0.203 52.928 53.050 0.134 0.000 0.896 23 N CB 0.978 39.533 38.487 0.113 0.000 1.233 23 N HN -0.007 nan 8.380 nan 0.000 0.512 24 L N 2.372 123.628 121.223 0.056 0.000 2.549 24 L HA -0.031 4.306 4.340 -0.005 0.000 0.229 24 L C 0.498 177.225 176.870 -0.239 0.000 1.158 24 L CA 0.851 55.597 54.840 -0.158 0.000 0.842 24 L CB -0.300 41.559 42.059 -0.333 0.000 0.952 24 L HN 0.581 nan 8.230 nan 0.000 0.452 25 Y N -0.258 120.122 120.300 0.133 0.000 2.457 25 Y HA 0.314 4.860 4.550 -0.006 0.000 0.263 25 Y C 1.504 177.515 175.900 0.184 0.000 1.164 25 Y CA -0.397 57.793 58.100 0.149 0.000 1.274 25 Y CB -0.054 38.497 38.460 0.151 0.000 1.097 25 Y HN 0.033 nan 8.280 nan 0.000 0.523 26 A N 1.299 124.287 122.820 0.281 0.000 2.332 26 A HA 0.257 4.574 4.320 -0.005 0.000 0.258 26 A C -1.248 176.469 177.584 0.222 0.000 1.087 26 A CA -1.220 50.953 52.037 0.227 0.000 0.802 26 A CB 0.038 19.137 19.000 0.165 0.000 1.042 26 A HN 0.054 nan 8.150 nan 0.000 0.489 27 P HA -0.092 nan 4.420 nan 0.000 0.220 27 P C 0.002 177.543 177.300 0.403 0.000 1.148 27 P CA 1.328 64.599 63.100 0.285 0.000 0.803 27 P CB 0.221 32.031 31.700 0.183 0.000 0.782 28 Q N -0.709 119.244 119.800 0.255 0.000 2.359 28 Q HA 0.488 4.824 4.340 -0.005 0.000 0.274 28 Q C -0.649 175.375 176.000 0.041 0.000 1.074 28 Q CA -0.627 55.311 55.803 0.224 0.000 0.810 28 Q CB 2.624 31.510 28.738 0.246 0.000 1.342 28 Q HN -0.009 nan 8.270 nan 0.000 0.427 29 S N 0.037 115.705 115.700 -0.053 0.000 2.632 29 S HA 0.649 5.116 4.470 -0.005 0.000 0.289 29 S C -0.439 174.027 174.600 -0.222 0.000 1.115 29 S CA -0.723 57.363 58.200 -0.189 0.000 0.889 29 S CB 1.924 65.026 63.200 -0.162 0.000 1.116 29 S HN 0.383 nan 8.310 nan 0.000 0.486 30 T N 2.137 116.428 114.554 -0.439 0.000 2.856 30 T HA 0.278 4.625 4.350 -0.005 0.000 0.292 30 T C -0.257 174.383 174.700 -0.099 0.000 0.980 30 T CA -0.320 61.564 62.100 -0.359 0.000 1.091 30 T CB 0.086 68.454 68.868 -0.834 0.000 0.936 30 T HN 0.674 nan 8.240 nan 0.000 0.503 31 W N 2.978 124.220 121.300 -0.097 0.000 2.480 31 W HA 0.275 4.933 4.660 -0.005 0.000 0.337 31 W C 1.085 177.685 176.519 0.135 0.000 1.201 31 W CA 1.570 58.902 57.345 -0.022 0.000 1.309 31 W CB -0.275 29.157 29.460 -0.046 0.000 1.168 31 W HN 1.008 nan 8.180 nan 0.000 0.566 32 G N 2.365 110.444 108.800 -1.202 0.000 2.284 32 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.216 32 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.216 32 G C 0.967 175.502 174.900 -0.609 0.000 1.009 32 G CA 0.340 44.704 45.100 -1.226 0.000 0.625 32 G HN 0.663 nan 8.290 nan 0.000 0.501 33 T N 0.689 115.119 114.554 -0.207 0.000 2.614 33 T HA -0.060 4.286 4.350 -0.005 0.000 0.263 33 T C 1.767 176.496 174.700 0.049 0.000 1.055 33 T CA 1.828 63.968 62.100 0.067 0.000 1.162 33 T CB -0.330 68.614 68.868 0.128 0.000 0.863 33 T HN 0.308 nan 8.240 nan 0.000 0.414 34 D N 0.333 120.705 120.400 -0.048 0.000 2.149 34 D HA -0.035 4.602 4.640 -0.005 0.000 0.201 34 D C 2.360 178.578 176.300 -0.136 0.000 0.972 34 D CA 0.888 54.886 54.000 -0.004 0.000 0.835 34 D CB -0.122 40.658 40.800 -0.033 0.000 0.966 34 D HN 0.265 nan 8.370 nan 0.000 0.476 35 Q N -1.016 118.526 119.800 -0.431 0.000 2.061 35 Q HA -0.087 4.250 4.340 -0.005 0.000 0.204 35 Q C 1.427 177.047 176.000 -0.633 0.000 0.984 35 Q CA 1.477 56.863 55.803 -0.695 0.000 0.846 35 Q CB -0.134 27.731 28.738 -1.455 0.000 0.902 35 Q HN 0.364 nan 8.270 nan 0.000 0.421 36 F N -2.842 116.989 119.950 -0.199 0.000 2.740 36 F HA 0.317 4.841 4.527 -0.005 0.000 0.304 36 F C 1.554 177.209 175.800 -0.242 0.000 1.098 36 F CA 0.039 57.904 58.000 -0.225 0.000 1.258 36 F CB 0.068 38.846 39.000 -0.371 0.000 1.061 36 F HN -0.039 nan 8.300 nan 0.000 0.598 37 M N -1.407 118.116 119.600 -0.129 0.000 2.466 37 M HA 0.111 4.587 4.480 -0.005 0.000 0.265 37 M C -0.671 175.361 176.300 -0.447 0.000 1.122 37 M CA 1.027 56.141 55.300 -0.310 0.000 1.157 37 M CB 0.307 32.646 32.600 -0.435 0.000 1.352 37 M HN -0.116 nan 8.290 nan 0.000 0.464 38 Y N 0.723 121.077 120.300 0.090 0.000 2.363 38 Y HA 0.520 5.068 4.550 -0.004 0.000 0.325 38 Y C -0.585 175.350 175.900 0.059 0.000 0.984 38 Y CA -0.857 57.330 58.100 0.145 0.000 1.248 38 Y CB 0.719 39.285 38.460 0.177 0.000 1.116 38 Y HN -0.059 nan 8.280 nan 0.000 0.470 39 L N 5.991 127.299 121.223 0.141 0.000 2.416 39 L HA 0.594 4.931 4.340 -0.005 0.000 0.262 39 L C -2.094 174.852 176.870 0.127 0.000 1.093 39 L CA -1.959 52.899 54.840 0.030 0.000 0.801 39 L CB 1.464 43.458 42.059 -0.109 0.000 1.191 39 L HN 0.338 nan 8.230 nan 0.000 0.459 40 P HA 0.212 nan 4.420 nan 0.000 0.283 40 P C -0.199 177.262 177.300 0.268 0.000 1.278 40 P CA -0.501 62.753 63.100 0.257 0.000 0.834 40 P CB 1.349 33.248 31.700 0.332 0.000 1.150 41 A N 0.697 123.746 122.820 0.381 0.000 1.859 41 A HA -0.079 4.238 4.320 -0.005 0.000 0.217 41 A C 0.639 178.233 177.584 0.018 0.000 1.198 41 A CA 1.519 53.722 52.037 0.277 0.000 0.629 41 A CB -1.302 17.917 19.000 0.366 0.000 0.830 41 A HN 0.532 nan 8.150 nan 0.000 0.446 42 F N -1.804 118.328 119.950 0.305 0.000 2.520 42 F HA 0.525 5.050 4.527 -0.003 0.000 0.322 42 F C 0.007 176.100 175.800 0.488 0.000 1.103 42 F CA -0.881 57.359 58.000 0.400 0.000 0.926 42 F CB 1.903 41.161 39.000 0.430 0.000 1.154 42 F HN 0.113 nan 8.300 nan 0.000 0.453 43 Q N 3.042 123.214 119.800 0.620 0.000 2.331 43 Q HA 0.224 4.561 4.340 -0.005 0.000 0.257 43 Q C -1.384 174.857 176.000 0.402 0.000 0.957 43 Q CA -0.594 55.528 55.803 0.533 0.000 0.923 43 Q CB 0.480 29.556 28.738 0.565 0.000 1.212 43 Q HN 0.522 nan 8.270 nan 0.000 0.443 44 Y N 3.202 123.508 120.300 0.010 0.000 2.511 44 Y HA 0.195 4.742 4.550 -0.005 0.000 0.332 44 Y C -0.477 175.325 175.900 -0.164 0.000 1.177 44 Y CA 0.180 57.950 58.100 -0.549 0.000 1.422 44 Y CB 0.775 38.721 38.460 -0.858 0.000 1.271 44 Y HN 0.647 nan 8.280 nan 0.000 0.550 45 D N 6.524 126.377 120.400 -0.912 0.000 2.477 45 D HA 0.050 4.687 4.640 -0.005 0.000 0.239 45 D C 0.543 176.108 176.300 -1.225 0.000 1.102 45 D CA -0.391 53.157 54.000 -0.754 0.000 0.901 45 D CB 0.670 41.334 40.800 -0.227 0.000 1.026 45 D HN 0.687 nan 8.370 nan 0.000 0.515 46 L N 4.134 124.678 121.223 -1.131 0.000 2.079 46 L HA 0.066 4.403 4.340 -0.005 0.000 0.210 46 L C 2.048 178.542 176.870 -0.626 0.000 1.081 46 L CA 2.416 56.805 54.840 -0.753 0.000 0.752 46 L CB -0.652 41.208 42.059 -0.332 0.000 0.896 46 L HN 0.494 nan 8.230 nan 0.000 0.433 47 G N -0.803 107.606 108.800 -0.653 0.000 2.442 47 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.219 47 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.219 47 G C 1.685 176.312 174.900 -0.455 0.000 1.141 47 G CA 0.828 45.550 45.100 -0.629 0.000 0.763 47 G HN 0.468 nan 8.290 nan 0.000 0.554 48 R N -0.526 119.748 120.500 -0.376 0.000 2.397 48 R HA 0.142 4.479 4.340 -0.005 0.000 0.241 48 R C 0.294 176.479 176.300 -0.193 0.000 0.914 48 R CA 0.279 56.245 56.100 -0.223 0.000 1.071 48 R CB 0.423 30.650 30.300 -0.122 0.000 1.116 48 R HN 0.209 nan 8.270 nan 0.000 0.524 49 D N 0.932 121.154 120.400 -0.296 0.000 2.735 49 D HA -0.201 4.436 4.640 -0.005 0.000 0.235 49 D C -1.196 175.080 176.300 -0.039 0.000 1.175 49 D CA 0.977 54.888 54.000 -0.149 0.000 0.683 49 D CB -0.647 40.168 40.800 0.026 0.000 1.008 49 D HN 0.430 nan 8.370 nan 0.000 0.416 50 A N 0.303 122.992 122.820 -0.219 0.000 2.583 50 A HA 0.763 5.080 4.320 -0.005 0.000 0.289 50 A C -1.538 175.984 177.584 -0.103 0.000 1.151 50 A CA -0.868 51.188 52.037 0.032 0.000 0.695 50 A CB 1.055 20.111 19.000 0.093 0.000 1.290 50 A HN 0.150 nan 8.150 nan 0.000 0.419 51 W N 0.202 121.609 121.300 0.179 0.000 2.619 51 W HA 0.630 5.286 4.660 -0.007 0.000 0.327 51 W C -0.673 176.084 176.519 0.396 0.000 1.027 51 W CA -0.269 57.250 57.345 0.290 0.000 1.233 51 W CB 1.359 30.939 29.460 0.199 0.000 1.370 51 W HN 0.447 nan 8.180 nan 0.000 0.453 52 I N 5.921 126.841 120.570 0.582 0.000 2.396 52 I HA 0.180 4.346 4.170 -0.005 0.000 0.289 52 I C -1.882 174.529 176.117 0.491 0.000 1.056 52 I CA -1.913 59.692 61.300 0.508 0.000 1.365 52 I CB 0.610 38.863 38.000 0.422 0.000 1.407 52 I HN 0.010 nan 8.210 nan 0.000 0.509 53 P HA 0.098 nan 4.420 nan 0.000 0.274 53 P C 0.243 177.590 177.300 0.078 0.000 1.291 53 P CA 0.053 63.100 63.100 -0.088 0.000 0.815 53 P CB 0.925 32.630 31.700 0.008 0.000 0.897 54 V N 4.941 124.856 119.914 0.002 0.000 3.064 54 V HA 0.027 4.143 4.120 -0.005 0.000 0.215 54 V C 2.171 178.407 176.094 0.237 0.000 1.167 54 V CA 0.448 62.829 62.300 0.135 0.000 1.286 54 V CB -0.921 30.898 31.823 -0.007 0.000 1.103 54 V HN 0.344 nan 8.190 nan 0.000 0.510 55 I N 0.681 121.325 120.570 0.124 0.000 2.394 55 I HA -0.033 4.134 4.170 -0.005 0.000 0.251 55 I C 1.351 177.416 176.117 -0.086 0.000 1.136 55 I CA 0.804 62.100 61.300 -0.007 0.000 1.425 55 I CB -0.223 37.788 38.000 0.018 0.000 1.079 55 I HN 0.331 nan 8.210 nan 0.000 0.425 56 A N 0.480 123.196 122.820 -0.174 0.000 2.354 56 A HA 0.097 4.414 4.320 -0.005 0.000 0.269 56 A C 1.185 178.616 177.584 -0.257 0.000 1.109 56 A CA -0.269 51.594 52.037 -0.289 0.000 0.800 56 A CB 0.686 19.330 19.000 -0.593 0.000 1.045 56 A HN 0.327 nan 8.150 nan 0.000 0.489 57 E N 0.715 120.854 120.200 -0.102 0.000 2.166 57 E HA 0.106 4.452 4.350 -0.005 0.000 0.192 57 E C 0.672 177.292 176.600 0.034 0.000 0.967 57 E CA 0.391 56.770 56.400 -0.035 0.000 0.840 57 E CB 0.213 29.907 29.700 -0.010 0.000 0.795 57 E HN 0.643 nan 8.360 nan 0.000 0.470 58 R N -0.712 119.874 120.500 0.143 0.000 2.664 58 R HA 0.190 4.527 4.340 -0.005 0.000 0.266 58 R C -1.886 174.650 176.300 0.392 0.000 1.046 58 R CA -0.763 55.459 56.100 0.204 0.000 0.885 58 R CB 0.905 31.214 30.300 0.015 0.000 1.254 58 R HN 0.048 nan 8.270 nan 0.000 0.465 59 Y N -0.184 120.286 120.300 0.283 0.000 2.549 59 Y HA 0.732 5.279 4.550 -0.005 0.000 0.339 59 Y C -1.068 174.851 175.900 0.033 0.000 1.053 59 Y CA -1.034 57.102 58.100 0.061 0.000 1.105 59 Y CB 1.767 40.036 38.460 -0.319 0.000 1.258 59 Y HN 0.644 nan 8.280 nan 0.000 0.478 60 E N 2.141 122.432 120.200 0.152 0.000 2.287 60 E HA 0.333 4.680 4.350 -0.005 0.000 0.274 60 E C -2.157 174.487 176.600 0.073 0.000 0.896 60 E CA -0.737 55.748 56.400 0.140 0.000 0.788 60 E CB 1.108 30.941 29.700 0.222 0.000 1.244 60 E HN 0.649 nan 8.360 nan 0.000 0.408 61 F N 4.112 124.192 119.950 0.215 0.000 2.466 61 F HA 0.081 4.605 4.527 -0.005 0.000 0.363 61 F C 1.364 177.249 175.800 0.141 0.000 1.109 61 F CA -0.191 57.906 58.000 0.162 0.000 1.161 61 F CB 1.011 40.087 39.000 0.126 0.000 1.117 61 F HN 0.381 nan 8.300 nan 0.000 0.539 62 V N 1.748 121.829 119.914 0.279 0.000 2.379 62 V HA -0.159 3.958 4.120 -0.005 0.000 0.245 62 V C 0.431 176.649 176.094 0.207 0.000 1.044 62 V CA 1.836 64.262 62.300 0.210 0.000 1.036 62 V CB -0.657 31.269 31.823 0.171 0.000 0.664 62 V HN 0.854 nan 8.190 nan 0.000 0.453 63 D N -2.164 118.387 120.400 0.251 0.000 2.812 63 D HA 0.098 4.735 4.640 -0.005 0.000 0.318 63 D C 0.408 176.883 176.300 0.292 0.000 1.234 63 D CA 0.036 54.163 54.000 0.211 0.000 0.989 63 D CB -0.076 40.810 40.800 0.142 0.000 1.442 63 D HN 0.067 nan 8.370 nan 0.000 0.537 64 D N -0.503 120.014 120.400 0.196 0.000 2.350 64 D HA -0.148 4.489 4.640 -0.005 0.000 0.216 64 D C 0.529 177.070 176.300 0.401 0.000 0.968 64 D CA 0.779 54.912 54.000 0.222 0.000 0.894 64 D CB 0.037 40.920 40.800 0.140 0.000 0.909 64 D HN 0.429 nan 8.370 nan 0.000 0.520 65 K N -0.553 119.981 120.400 0.225 0.000 2.413 65 K HA 0.173 4.490 4.320 -0.005 0.000 0.204 65 K C -0.424 176.149 176.600 -0.046 0.000 1.041 65 K CA -0.050 56.172 56.287 -0.108 0.000 1.082 65 K CB 1.451 33.854 32.500 -0.163 0.000 0.871 65 K HN -0.069 nan 8.250 nan 0.000 0.535 66 T N 1.454 116.203 114.554 0.326 0.000 2.949 66 T HA 0.347 4.694 4.350 -0.005 0.000 0.300 66 T C -1.654 173.267 174.700 0.367 0.000 0.988 66 T CA -0.604 61.684 62.100 0.314 0.000 0.993 66 T CB 1.493 70.475 68.868 0.190 0.000 0.984 66 T HN -0.092 nan 8.240 nan 0.000 0.442 67 L N 3.835 125.250 121.223 0.320 0.000 2.349 67 L HA 0.612 4.949 4.340 -0.005 0.000 0.278 67 L C -0.505 176.375 176.870 0.016 0.000 0.996 67 L CA -0.561 54.263 54.840 -0.026 0.000 0.825 67 L CB 1.143 42.973 42.059 -0.382 0.000 1.243 67 L HN 0.508 nan 8.230 nan 0.000 0.412 68 R N 5.531 126.005 120.500 -0.043 0.000 2.407 68 R HA 0.666 5.003 4.340 -0.005 0.000 0.303 68 R C -0.955 175.237 176.300 -0.180 0.000 0.981 68 R CA -0.496 55.525 56.100 -0.132 0.000 0.905 68 R CB 1.561 31.747 30.300 -0.191 0.000 1.099 68 R HN 0.580 nan 8.270 nan 0.000 0.459 69 I N 3.567 123.987 120.570 -0.249 0.000 2.418 69 I HA 0.235 4.402 4.170 -0.005 0.000 0.287 69 I C -0.928 174.992 176.117 -0.329 0.000 1.008 69 I CA -0.816 60.402 61.300 -0.137 0.000 1.104 69 I CB 1.268 39.245 38.000 -0.038 0.000 1.264 69 I HN 0.486 nan 8.210 nan 0.000 0.438 70 Y N 6.592 126.880 120.300 -0.021 0.000 2.404 70 Y HA 0.420 4.967 4.550 -0.006 0.000 0.344 70 Y C 0.415 176.263 175.900 -0.086 0.000 0.970 70 Y CA -0.456 57.612 58.100 -0.053 0.000 1.180 70 Y CB 0.710 39.147 38.460 -0.038 0.000 1.138 70 Y HN 0.361 nan 8.280 nan 0.000 0.510 71 I N 4.597 125.156 120.570 -0.018 0.000 2.529 71 I HA 0.186 4.352 4.170 -0.005 0.000 0.284 71 I C 0.442 176.518 176.117 -0.068 0.000 1.082 71 I CA -0.478 60.781 61.300 -0.069 0.000 1.406 71 I CB 0.520 38.481 38.000 -0.065 0.000 1.405 71 I HN 0.477 nan 8.210 nan 0.000 0.548 72 R N 6.737 127.164 120.500 -0.122 0.000 2.585 72 R HA 0.019 4.356 4.340 -0.005 0.000 0.275 72 R C -1.544 174.660 176.300 -0.161 0.000 1.018 72 R CA -1.045 54.980 56.100 -0.125 0.000 1.072 72 R CB 0.032 30.253 30.300 -0.131 0.000 0.953 72 R HN 0.387 nan 8.270 nan 0.000 0.419 73 P HA -0.163 nan 4.420 nan 0.000 0.218 73 P C 0.237 177.451 177.300 -0.143 0.000 1.148 73 P CA 1.255 64.292 63.100 -0.105 0.000 0.822 73 P CB 0.298 31.958 31.700 -0.066 0.000 0.784 74 E N -0.258 119.861 120.200 -0.136 0.000 2.274 74 E HA 0.052 4.399 4.350 -0.005 0.000 0.194 74 E C 0.959 177.365 176.600 -0.324 0.000 0.996 74 E CA 0.290 56.631 56.400 -0.098 0.000 0.840 74 E CB -0.764 28.977 29.700 0.069 0.000 0.772 74 E HN 0.144 nan 8.360 nan 0.000 0.491 75 A N 1.830 124.218 122.820 -0.720 0.000 2.515 75 A HA 0.186 4.503 4.320 -0.005 0.000 0.263 75 A C 0.132 177.123 177.584 -0.988 0.000 1.096 75 A CA 0.324 51.459 52.037 -1.503 0.000 0.769 75 A CB -0.143 18.121 19.000 -1.227 0.000 1.040 75 A HN 0.102 nan 8.150 nan 0.000 0.505 76 R N 2.569 122.436 120.500 -1.055 0.000 2.548 76 R HA 0.331 4.668 4.340 -0.005 0.000 0.280 76 R C -1.459 174.662 176.300 -0.298 0.000 1.061 76 R CA -0.721 55.093 56.100 -0.477 0.000 0.915 76 R CB 0.993 31.194 30.300 -0.166 0.000 1.210 76 R HN 0.789 nan 8.270 nan 0.000 0.442 77 W N 2.084 123.384 121.300 -0.000 0.000 2.123 77 W HA -0.029 4.629 4.660 -0.004 0.000 0.351 77 W C 1.766 178.385 176.519 0.166 0.000 1.292 77 W CA 0.303 57.727 57.345 0.132 0.000 1.263 77 W CB 0.620 30.197 29.460 0.195 0.000 1.165 77 W HN 0.714 nan 8.180 nan 0.000 0.590 78 S N -0.223 115.764 115.700 0.478 0.000 2.469 78 S HA -0.249 4.218 4.470 -0.005 0.000 0.238 78 S C 1.102 175.852 174.600 0.251 0.000 0.998 78 S CA 1.412 59.806 58.200 0.323 0.000 0.957 78 S CB -0.440 62.924 63.200 0.273 0.000 0.764 78 S HN 0.648 nan 8.310 nan 0.000 0.514 79 D N 0.203 120.771 120.400 0.279 0.000 2.340 79 D HA 0.252 4.889 4.640 -0.005 0.000 0.220 79 D C 1.446 177.849 176.300 0.170 0.000 1.039 79 D CA 0.666 54.790 54.000 0.207 0.000 0.866 79 D CB -0.548 40.381 40.800 0.215 0.000 0.913 79 D HN 0.581 nan 8.370 nan 0.000 0.523 80 G N -0.594 108.316 108.800 0.183 0.000 2.213 80 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.226 80 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.226 80 G C 0.154 175.106 174.900 0.088 0.000 0.992 80 G CA 0.025 45.193 45.100 0.114 0.000 0.632 80 G HN 0.358 nan 8.290 nan 0.000 0.511 81 V N 3.195 123.181 119.914 0.121 0.000 2.521 81 V HA 0.355 4.472 4.120 -0.005 0.000 0.286 81 V C -1.347 174.820 176.094 0.122 0.000 1.034 81 V CA -1.004 61.318 62.300 0.037 0.000 1.045 81 V CB 1.072 32.746 31.823 -0.248 0.000 0.974 81 V HN 0.138 nan 8.190 nan 0.000 0.480 82 P HA 0.054 nan 4.420 nan 0.000 0.266 82 P C -0.160 177.106 177.300 -0.057 0.000 1.193 82 P CA 0.226 63.287 63.100 -0.065 0.000 0.770 82 P CB 0.360 32.024 31.700 -0.060 0.000 0.836 83 I N 2.416 122.782 120.570 -0.339 0.000 2.396 83 I HA 0.154 4.321 4.170 -0.005 0.000 0.289 83 I C 1.116 177.183 176.117 -0.084 0.000 1.056 83 I CA 0.265 61.343 61.300 -0.370 0.000 1.365 83 I CB 0.323 37.844 38.000 -0.798 0.000 1.407 83 I HN 0.385 nan 8.210 nan 0.000 0.509 84 T N 2.028 116.641 114.554 0.100 0.000 2.910 84 T HA 0.568 4.915 4.350 -0.005 0.000 0.287 84 T C 0.918 175.765 174.700 0.246 0.000 1.050 84 T CA -0.344 61.828 62.100 0.120 0.000 1.011 84 T CB 1.879 70.799 68.868 0.088 0.000 1.195 84 T HN 0.499 nan 8.240 nan 0.000 0.540 85 A N 0.450 123.372 122.820 0.170 0.000 1.972 85 A HA -0.059 4.258 4.320 -0.005 0.000 0.219 85 A C 1.869 179.581 177.584 0.213 0.000 1.169 85 A CA 1.767 53.913 52.037 0.181 0.000 0.635 85 A CB -1.195 17.814 19.000 0.015 0.000 0.810 85 A HN 0.883 nan 8.150 nan 0.000 0.446 86 D N 0.447 120.939 120.400 0.154 0.000 2.190 86 D HA -0.140 4.497 4.640 -0.005 0.000 0.200 86 D C 1.232 177.655 176.300 0.205 0.000 0.992 86 D CA 1.383 55.470 54.000 0.145 0.000 0.854 86 D CB -0.306 40.553 40.800 0.099 0.000 0.936 86 D HN 0.438 nan 8.370 nan 0.000 0.462 87 D N -0.682 119.864 120.400 0.243 0.000 2.178 87 D HA -0.090 4.546 4.640 -0.005 0.000 0.202 87 D C 1.991 178.390 176.300 0.165 0.000 0.974 87 D CA 0.421 54.567 54.000 0.243 0.000 0.841 87 D CB -0.276 40.738 40.800 0.356 0.000 0.953 87 D HN 0.263 nan 8.370 nan 0.000 0.478 88 F N 0.837 120.882 119.950 0.158 0.000 2.113 88 F HA -0.148 4.375 4.527 -0.007 0.000 0.297 88 F C 2.576 178.385 175.800 0.015 0.000 1.103 88 F CA 0.526 58.593 58.000 0.111 0.000 1.248 88 F CB -0.688 38.368 39.000 0.094 0.000 0.999 88 F HN -0.200 nan 8.300 nan 0.000 0.475 89 V N -0.651 119.364 119.914 0.169 0.000 2.287 89 V HA -0.360 3.757 4.120 -0.005 0.000 0.248 89 V C 2.041 178.151 176.094 0.027 0.000 1.053 89 V CA 2.145 64.457 62.300 0.020 0.000 1.027 89 V CB -0.956 30.887 31.823 0.034 0.000 0.646 89 V HN 0.393 nan 8.190 nan 0.000 0.447 90 Y N 1.179 121.476 120.300 -0.005 0.000 2.145 90 Y HA -0.231 4.316 4.550 -0.005 0.000 0.286 90 Y C 2.410 178.276 175.900 -0.056 0.000 1.145 90 Y CA 1.667 59.751 58.100 -0.026 0.000 1.148 90 Y CB -0.586 37.867 38.460 -0.013 0.000 0.981 90 Y HN 0.152 nan 8.280 nan 0.000 0.507 91 A N 0.233 123.102 122.820 0.082 0.000 1.883 91 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 91 A C 2.274 179.842 177.584 -0.027 0.000 1.186 91 A CA 2.094 54.163 52.037 0.052 0.000 0.624 91 A CB -1.181 17.878 19.000 0.098 0.000 0.822 91 A HN 0.557 nan 8.150 nan 0.000 0.444 92 L N -0.834 120.286 121.223 -0.172 0.000 2.109 92 L HA -0.118 4.218 4.340 -0.005 0.000 0.207 92 L C 2.594 179.391 176.870 -0.121 0.000 1.086 92 L CA 1.058 55.633 54.840 -0.443 0.000 0.760 92 L CB -0.517 40.825 42.059 -1.195 0.000 0.910 92 L HN 0.341 nan 8.230 nan 0.000 0.437 93 E N 0.074 120.209 120.200 -0.108 0.000 2.150 93 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 93 E C 2.152 178.734 176.600 -0.029 0.000 0.985 93 E CA 0.971 57.414 56.400 0.072 0.000 0.814 93 E CB -0.176 29.517 29.700 -0.013 0.000 0.752 93 E HN 0.279 nan 8.360 nan 0.000 0.466 94 L N 1.117 122.185 121.223 -0.259 0.000 2.056 94 L HA -0.098 4.239 4.340 -0.005 0.000 0.207 94 L C 2.203 179.062 176.870 -0.018 0.000 1.078 94 L CA 1.705 56.337 54.840 -0.346 0.000 0.749 94 L CB -0.767 40.796 42.059 -0.826 0.000 0.901 94 L HN 0.005 nan 8.230 nan 0.000 0.433 95 T N -0.481 114.203 114.554 0.217 0.000 2.746 95 T HA -0.252 4.095 4.350 -0.005 0.000 0.267 95 T C 1.878 176.752 174.700 0.290 0.000 1.039 95 T CA 1.806 64.122 62.100 0.360 0.000 1.142 95 T CB -0.179 68.913 68.868 0.373 0.000 0.866 95 T HN 0.330 nan 8.240 nan 0.000 0.444 96 K N 0.946 121.556 120.400 0.350 0.000 2.032 96 K HA -0.174 4.142 4.320 -0.005 0.000 0.209 96 K C 2.359 179.023 176.600 0.107 0.000 1.048 96 K CA 1.759 58.176 56.287 0.218 0.000 0.927 96 K CB -0.110 32.545 32.500 0.257 0.000 0.712 96 K HN 0.417 nan 8.250 nan 0.000 0.441 97 E N 0.417 120.667 120.200 0.083 0.000 2.051 97 E HA -0.172 4.175 4.350 -0.005 0.000 0.192 97 E C 1.925 178.549 176.600 0.041 0.000 0.991 97 E CA 1.245 57.665 56.400 0.032 0.000 0.799 97 E CB -0.009 29.683 29.700 -0.013 0.000 0.748 97 E HN 0.357 nan 8.360 nan 0.000 0.449 98 L N -0.596 120.664 121.223 0.062 0.000 2.492 98 L HA 0.142 4.479 4.340 -0.005 0.000 0.223 98 L C 1.534 178.473 176.870 0.115 0.000 1.132 98 L CA 0.457 55.351 54.840 0.090 0.000 0.850 98 L CB -0.114 42.019 42.059 0.124 0.000 0.966 98 L HN 0.487 nan 8.230 nan 0.000 0.454 99 G N 1.436 110.308 108.800 0.119 0.000 2.160 99 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.251 99 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.251 99 G C -0.063 174.925 174.900 0.147 0.000 1.008 99 G CA 0.727 45.892 45.100 0.109 0.000 0.724 99 G HN 0.386 nan 8.290 nan 0.000 0.514 100 I N -1.610 119.082 120.570 0.203 0.000 2.882 100 I HA 0.625 4.792 4.170 -0.005 0.000 0.298 100 I C 0.156 176.414 176.117 0.235 0.000 1.462 100 I CA 0.345 61.782 61.300 0.229 0.000 1.000 100 I CB 1.931 40.076 38.000 0.241 0.000 1.340 100 I HN 1.583 nan 8.210 nan 0.000 0.462 101 G N 4.869 113.728 108.800 0.099 0.000 2.371 101 G HA2 0.054 4.011 3.960 -0.005 0.000 0.663 101 G HA3 0.054 4.011 3.960 -0.005 0.000 0.663 101 G C -3.265 171.570 174.900 -0.108 0.000 1.311 101 G CA -0.841 44.105 45.100 -0.256 0.000 0.985 101 G HN 0.462 nan 8.290 nan 0.000 0.566 102 P HA 0.384 nan 4.420 nan 0.000 0.265 102 P C 0.985 178.379 177.300 0.157 0.000 1.193 102 P CA 1.847 64.939 63.100 -0.013 0.000 0.765 102 P CB 0.745 32.403 31.700 -0.069 0.000 0.823 103 G N 1.863 110.835 108.800 0.286 0.000 2.137 103 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.237 103 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.237 103 G C 0.543 175.797 174.900 0.590 0.000 1.002 103 G CA -0.302 45.085 45.100 0.478 0.000 0.702 103 G HN 0.887 nan 8.290 nan 0.000 0.515 104 G N -0.959 108.117 108.800 0.460 0.000 2.265 104 G HA2 0.488 4.445 3.960 -0.005 0.000 0.240 104 G HA3 0.488 4.445 3.960 -0.005 0.000 0.240 104 G C 1.517 176.662 174.900 0.409 0.000 1.270 104 G CA 1.634 46.966 45.100 0.387 0.000 0.901 104 G HN 1.968 nan 8.290 nan 0.000 0.507 105 G N 2.390 111.308 108.800 0.196 0.000 2.175 105 G HA2 -0.294 3.662 3.960 -0.005 0.000 0.244 105 G HA3 -0.294 3.662 3.960 -0.005 0.000 0.244 105 G C 1.256 175.989 174.900 -0.279 0.000 0.982 105 G CA 0.944 46.081 45.100 0.062 0.000 0.641 105 G HN 1.285 nan 8.290 nan 0.000 0.527 106 W N 2.207 123.119 121.300 -0.647 0.000 2.321 106 W HA -0.128 4.530 4.660 -0.004 0.000 0.306 106 W C 1.435 177.721 176.519 -0.388 0.000 1.217 106 W CA 1.937 58.610 57.345 -1.119 0.000 1.257 106 W CB -1.094 28.024 29.460 -0.570 0.000 1.145 106 W HN 0.475 nan 8.180 nan 0.000 0.509 107 D N 0.252 119.828 120.400 -1.373 0.000 2.350 107 D HA -0.133 4.504 4.640 -0.005 0.000 0.216 107 D C 1.620 177.573 176.300 -0.579 0.000 0.968 107 D CA 1.525 54.768 54.000 -1.261 0.000 0.894 107 D CB -0.871 39.028 40.800 -1.503 0.000 0.909 107 D HN 0.110 nan 8.370 nan 0.000 0.520 108 T N -0.386 113.889 114.554 -0.466 0.000 2.857 108 T HA -0.113 4.234 4.350 -0.005 0.000 0.266 108 T C 0.840 175.244 174.700 -0.493 0.000 1.048 108 T CA 0.948 62.770 62.100 -0.464 0.000 1.139 108 T CB -0.217 68.349 68.868 -0.503 0.000 0.874 108 T HN 0.239 nan 8.240 nan 0.000 0.455 109 Y N -0.372 119.921 120.300 -0.012 0.000 2.481 109 Y HA 0.426 4.973 4.550 -0.005 0.000 0.247 109 Y C 0.196 176.156 175.900 0.100 0.000 1.151 109 Y CA -0.974 57.173 58.100 0.078 0.000 1.238 109 Y CB 0.737 39.332 38.460 0.225 0.000 1.179 109 Y HN 0.063 nan 8.280 nan 0.000 0.524 110 I N 0.644 121.335 120.570 0.201 0.000 2.389 110 I HA 0.187 4.354 4.170 -0.005 0.000 0.288 110 I C 1.061 177.264 176.117 0.144 0.000 0.999 110 I CA -0.603 60.866 61.300 0.281 0.000 1.129 110 I CB 1.836 40.187 38.000 0.586 0.000 1.288 110 I HN 0.054 nan 8.210 nan 0.000 0.444 111 E N 6.920 127.158 120.200 0.063 0.000 2.047 111 E HA -0.107 4.240 4.350 -0.005 0.000 0.191 111 E C -0.492 176.228 176.600 0.201 0.000 0.987 111 E CA 1.694 58.122 56.400 0.047 0.000 0.799 111 E CB 0.210 29.892 29.700 -0.030 0.000 0.752 111 E HN 0.571 nan 8.360 nan 0.000 0.449 112 Y N -3.443 116.982 120.300 0.208 0.000 2.609 112 Y HA 0.626 5.172 4.550 -0.006 0.000 0.336 112 Y C -1.404 174.591 175.900 0.159 0.000 1.129 112 Y CA -1.641 56.582 58.100 0.205 0.000 1.040 112 Y CB 1.194 39.712 38.460 0.097 0.000 1.310 112 Y HN -0.211 nan 8.280 nan 0.000 0.460 113 V N 3.207 123.307 119.914 0.310 0.000 2.487 113 V HA 0.621 4.738 4.120 -0.005 0.000 0.298 113 V C -1.298 174.780 176.094 -0.026 0.000 1.028 113 V CA -0.628 61.597 62.300 -0.125 0.000 0.860 113 V CB 1.516 33.049 31.823 -0.483 0.000 0.991 113 V HN 0.879 nan 8.190 nan 0.000 0.427 114 K N 5.167 125.527 120.400 -0.066 0.000 2.482 114 K HA 0.758 5.075 4.320 -0.005 0.000 0.251 114 K C -0.584 175.954 176.600 -0.103 0.000 0.936 114 K CA -0.489 55.754 56.287 -0.073 0.000 0.791 114 K CB 1.996 34.417 32.500 -0.132 0.000 1.213 114 K HN 0.817 nan 8.250 nan 0.000 0.428 115 A N 4.164 126.940 122.820 -0.073 0.000 2.671 115 A HA 0.176 4.493 4.320 -0.005 0.000 0.306 115 A C 0.995 178.544 177.584 -0.058 0.000 1.473 115 A CA -0.409 51.594 52.037 -0.055 0.000 1.155 115 A CB -0.546 18.447 19.000 -0.011 0.000 1.123 115 A HN 0.645 nan 8.150 nan 0.000 0.545 116 V N -0.991 118.881 119.914 -0.070 0.000 2.871 116 V HA 0.134 4.251 4.120 -0.005 0.000 0.256 116 V C 0.298 176.370 176.094 -0.038 0.000 1.082 116 V CA 1.064 63.332 62.300 -0.054 0.000 1.105 116 V CB -0.561 31.233 31.823 -0.047 0.000 0.713 116 V HN 0.615 nan 8.190 nan 0.000 0.473 117 D N -1.463 118.912 120.400 -0.041 0.000 2.643 117 D HA 0.288 4.925 4.640 -0.005 0.000 0.283 117 D C 0.705 176.994 176.300 -0.019 0.000 1.242 117 D CA 0.185 54.172 54.000 -0.020 0.000 0.863 117 D CB 1.930 42.727 40.800 -0.005 0.000 1.382 117 D HN -0.070 nan 8.370 nan 0.000 0.444 118 T N 0.228 114.778 114.554 -0.006 0.000 2.699 118 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 118 T C 1.164 175.863 174.700 -0.002 0.000 1.036 118 T CA 1.198 63.298 62.100 -0.000 0.000 1.147 118 T CB 0.130 68.997 68.868 -0.002 0.000 0.862 118 T HN 0.066 nan 8.240 nan 0.000 0.446 119 K N 1.021 121.415 120.400 -0.011 0.000 2.537 119 K HA 0.369 4.686 4.320 -0.005 0.000 0.206 119 K C -0.853 175.713 176.600 -0.057 0.000 1.041 119 K CA 0.053 56.327 56.287 -0.020 0.000 1.090 119 K CB 1.141 33.636 32.500 -0.008 0.000 0.833 119 K HN 0.170 nan 8.250 nan 0.000 0.493 120 V N 1.077 120.929 119.914 -0.103 0.000 2.524 120 V HA 0.289 4.406 4.120 -0.005 0.000 0.297 120 V C -0.596 175.364 176.094 -0.224 0.000 1.035 120 V CA -1.098 61.058 62.300 -0.240 0.000 0.867 120 V CB 2.256 33.926 31.823 -0.255 0.000 1.004 120 V HN -0.112 nan 8.190 nan 0.000 0.426 121 V N 4.385 124.127 119.914 -0.287 0.000 2.483 121 V HA 0.663 4.780 4.120 -0.005 0.000 0.295 121 V C -0.372 175.588 176.094 -0.222 0.000 1.035 121 V CA -0.146 61.995 62.300 -0.266 0.000 0.896 121 V CB 1.883 33.490 31.823 -0.360 0.000 0.986 121 V HN 1.032 nan 8.190 nan 0.000 0.447 122 E N 4.826 124.916 120.200 -0.184 0.000 2.187 122 E HA 0.504 4.851 4.350 -0.005 0.000 0.268 122 E C -1.769 174.777 176.600 -0.089 0.000 0.896 122 E CA -0.589 55.797 56.400 -0.024 0.000 0.766 122 E CB 1.457 31.225 29.700 0.114 0.000 1.142 122 E HN 0.634 nan 8.360 nan 0.000 0.408 123 F N 3.007 122.999 119.950 0.070 0.000 2.469 123 F HA 0.409 4.932 4.527 -0.006 0.000 0.332 123 F C 0.111 175.936 175.800 0.041 0.000 1.103 123 F CA -0.863 57.192 58.000 0.092 0.000 0.979 123 F CB 1.655 40.744 39.000 0.148 0.000 1.137 123 F HN 0.222 nan 8.300 nan 0.000 0.463 124 K N 2.458 122.758 120.400 -0.166 0.000 2.323 124 K HA 0.764 5.081 4.320 -0.005 0.000 0.259 124 K C -0.862 175.584 176.600 -0.257 0.000 0.947 124 K CA -0.454 55.592 56.287 -0.402 0.000 0.819 124 K CB 1.509 33.313 32.500 -1.161 0.000 1.109 124 K HN 0.665 nan 8.250 nan 0.000 0.429 125 A N 4.166 126.645 122.820 -0.569 0.000 2.425 125 A HA 0.258 4.575 4.320 -0.005 0.000 0.249 125 A C -0.449 176.975 177.584 -0.266 0.000 1.084 125 A CA -0.210 51.486 52.037 -0.567 0.000 0.781 125 A CB 0.118 18.449 19.000 -1.115 0.000 1.019 125 A HN 0.744 nan 8.150 nan 0.000 0.490 126 K N 1.116 121.448 120.400 -0.113 0.000 2.368 126 K HA 0.035 4.352 4.320 -0.005 0.000 0.282 126 K C 0.672 177.210 176.600 -0.102 0.000 1.035 126 K CA 0.091 56.332 56.287 -0.076 0.000 0.973 126 K CB 0.961 33.443 32.500 -0.031 0.000 0.957 126 K HN 0.907 nan 8.250 nan 0.000 0.474 127 E N 2.467 122.610 120.200 -0.096 0.000 2.190 127 E HA -0.125 4.222 4.350 -0.005 0.000 0.191 127 E C 0.644 177.201 176.600 -0.072 0.000 0.978 127 E CA 0.669 57.008 56.400 -0.101 0.000 0.839 127 E CB 0.409 30.061 29.700 -0.079 0.000 0.787 127 E HN 0.509 nan 8.360 nan 0.000 0.473 128 E N 1.536 121.705 120.200 -0.051 0.000 2.049 128 E HA -0.208 4.139 4.350 -0.005 0.000 0.198 128 E C 0.720 177.303 176.600 -0.028 0.000 1.007 128 E CA 1.666 58.042 56.400 -0.040 0.000 0.809 128 E CB -0.106 29.570 29.700 -0.041 0.000 0.749 128 E HN 0.306 nan 8.360 nan 0.000 0.450 129 N N 0.709 119.405 118.700 -0.007 0.000 2.610 129 N HA 0.078 4.815 4.740 -0.005 0.000 0.309 129 N C -0.564 175.004 175.510 0.096 0.000 1.536 129 N CA -0.435 52.650 53.050 0.059 0.000 0.954 129 N CB -0.023 38.521 38.487 0.095 0.000 1.310 129 N HN 0.020 nan 8.380 nan 0.000 0.502 130 L N 1.233 122.424 121.223 -0.053 0.000 2.678 130 L HA 0.057 4.394 4.340 -0.005 0.000 0.285 130 L C -0.211 176.512 176.870 -0.246 0.000 1.233 130 L CA 0.866 55.587 54.840 -0.198 0.000 0.920 130 L CB -0.107 41.746 42.059 -0.344 0.000 1.176 130 L HN 0.447 nan 8.230 nan 0.000 0.495 131 N N 4.234 122.762 118.700 -0.286 0.000 2.581 131 N HA 0.083 4.820 4.740 -0.005 0.000 0.279 131 N C 0.130 175.500 175.510 -0.233 0.000 1.124 131 N CA -0.406 52.402 53.050 -0.404 0.000 0.833 131 N CB 0.491 38.523 38.487 -0.758 0.000 1.338 131 N HN 0.537 nan 8.380 nan 0.000 0.533 132 Y N 2.051 122.304 120.300 -0.078 0.000 2.224 132 Y HA -0.060 4.487 4.550 -0.005 0.000 0.289 132 Y C 1.667 177.763 175.900 0.326 0.000 1.146 132 Y CA 1.071 59.276 58.100 0.175 0.000 1.182 132 Y CB -0.125 38.447 38.460 0.188 0.000 0.983 132 Y HN 0.480 nan 8.280 nan 0.000 0.524 133 F N 0.174 120.216 119.950 0.154 0.000 2.102 133 F HA -0.225 4.299 4.527 -0.005 0.000 0.298 133 F C 2.344 178.195 175.800 0.084 0.000 1.105 133 F CA 1.148 59.228 58.000 0.133 0.000 1.239 133 F CB -1.186 37.660 39.000 -0.256 0.000 0.991 133 F HN 0.118 nan 8.300 nan 0.000 0.474 134 Q N -0.840 119.015 119.800 0.091 0.000 2.119 134 Q HA -0.182 4.155 4.340 -0.005 0.000 0.201 134 Q C 2.296 178.524 176.000 0.380 0.000 0.972 134 Q CA 1.016 56.910 55.803 0.150 0.000 0.847 134 Q CB -0.987 27.739 28.738 -0.020 0.000 0.903 134 Q HN 0.365 nan 8.270 nan 0.000 0.433 135 F N 1.868 121.927 119.950 0.180 0.000 2.065 135 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 135 F C 1.977 177.823 175.800 0.076 0.000 1.112 135 F CA 1.346 59.455 58.000 0.181 0.000 1.212 135 F CB -0.585 38.513 39.000 0.163 0.000 0.975 135 F HN -0.034 nan 8.300 nan 0.000 0.476 136 L N -0.999 120.162 121.223 -0.103 0.000 2.056 136 L HA -0.203 4.134 4.340 -0.005 0.000 0.207 136 L C 2.577 179.256 176.870 -0.319 0.000 1.078 136 L CA 1.408 55.986 54.840 -0.438 0.000 0.749 136 L CB -1.140 40.658 42.059 -0.434 0.000 0.901 136 L HN 0.094 nan 8.230 nan 0.000 0.433 137 S N -0.897 114.815 115.700 0.020 0.000 2.353 137 S HA -0.202 4.265 4.470 -0.005 0.000 0.222 137 S C 1.903 176.488 174.600 -0.025 0.000 1.035 137 S CA 1.499 59.745 58.200 0.078 0.000 1.025 137 S CB -0.333 62.904 63.200 0.061 0.000 0.902 137 S HN 0.315 nan 8.310 nan 0.000 0.440 138 Y N 1.646 121.997 120.300 0.085 0.000 2.373 138 Y HA 0.031 4.578 4.550 -0.006 0.000 0.293 138 Y C 2.771 178.523 175.900 -0.246 0.000 1.129 138 Y CA 0.657 58.806 58.100 0.082 0.000 1.226 138 Y CB -0.427 38.194 38.460 0.269 0.000 1.000 138 Y HN 0.186 nan 8.280 nan 0.000 0.549 139 S N -0.189 115.242 115.700 -0.449 0.000 2.327 139 S HA -0.056 4.411 4.470 -0.005 0.000 0.213 139 S C 2.052 176.241 174.600 -0.686 0.000 1.032 139 S CA 0.824 58.282 58.200 -1.237 0.000 0.960 139 S CB -0.624 61.838 63.200 -1.231 0.000 0.900 139 S HN 0.282 nan 8.310 nan 0.000 0.469 140 L N 1.101 121.995 121.223 -0.549 0.000 2.083 140 L HA -0.027 4.310 4.340 -0.005 0.000 0.209 140 L C 2.413 179.367 176.870 0.141 0.000 1.083 140 L CA 1.231 55.848 54.840 -0.372 0.000 0.752 140 L CB -0.788 40.657 42.059 -1.023 0.000 0.899 140 L HN 0.439 nan 8.230 nan 0.000 0.433 141 G N -0.406 108.491 108.800 0.162 0.000 3.088 141 G HA2 0.270 4.227 3.960 -0.005 0.000 0.212 141 G HA3 0.270 4.227 3.960 -0.005 0.000 0.212 141 G C 0.676 175.761 174.900 0.308 0.000 1.173 141 G CA 0.242 45.547 45.100 0.343 0.000 0.779 141 G HN 0.333 nan 8.290 nan 0.000 0.540 142 A N 0.068 123.055 122.820 0.278 0.000 2.540 142 A HA 0.402 4.719 4.320 -0.005 0.000 0.239 142 A C 0.315 178.158 177.584 0.431 0.000 1.061 142 A CA 0.146 52.419 52.037 0.393 0.000 0.758 142 A CB 0.220 19.555 19.000 0.558 0.000 0.991 142 A HN 0.384 nan 8.150 nan 0.000 0.502 143 Q N 3.523 123.483 119.800 0.267 0.000 2.368 143 Q HA 0.409 4.745 4.340 -0.005 0.000 0.263 143 Q C -2.519 173.447 176.000 -0.057 0.000 1.009 143 Q CA -2.189 53.692 55.803 0.130 0.000 0.818 143 Q CB 1.712 30.541 28.738 0.150 0.000 1.239 143 Q HN 0.594 nan 8.270 nan 0.000 0.464 144 P HA 0.176 nan 4.420 nan 0.000 0.274 144 P C -0.901 176.501 177.300 0.170 0.000 1.237 144 P CA -0.226 62.607 63.100 -0.445 0.000 0.793 144 P CB 0.990 32.074 31.700 -1.027 0.000 0.977 145 M N 1.542 121.294 119.600 0.253 0.000 2.518 145 M HA 0.356 4.832 4.480 -0.005 0.000 0.300 145 M C -2.640 173.721 176.300 0.103 0.000 1.175 145 M CA -2.852 52.603 55.300 0.258 0.000 0.890 145 M CB 1.952 34.617 32.600 0.109 0.000 1.710 145 M HN 0.117 nan 8.290 nan 0.000 0.453 146 P HA 0.129 nan 4.420 nan 0.000 0.271 146 P C 0.336 177.423 177.300 -0.355 0.000 1.380 146 P CA 0.172 62.821 63.100 -0.753 0.000 0.992 146 P CB 0.346 31.251 31.700 -1.326 0.000 1.230 147 K N 4.530 124.753 120.400 -0.294 0.000 2.074 147 K HA -0.230 4.087 4.320 -0.005 0.000 0.209 147 K C 1.925 178.237 176.600 -0.480 0.000 1.048 147 K CA 1.621 57.473 56.287 -0.725 0.000 0.926 147 K CB -0.352 31.820 32.500 -0.547 0.000 0.713 147 K HN 0.519 nan 8.250 nan 0.000 0.444 148 H N -0.532 118.333 119.070 -0.342 0.000 2.456 148 H HA -0.058 4.495 4.556 -0.005 0.000 0.296 148 H C 1.921 177.097 175.328 -0.255 0.000 1.079 148 H CA 1.335 57.234 56.048 -0.249 0.000 1.322 148 H CB -0.669 28.992 29.762 -0.168 0.000 1.388 148 H HN 0.090 nan 8.280 nan 0.000 0.538 149 V N 0.708 120.131 119.914 -0.818 0.000 2.302 149 V HA -0.209 3.908 4.120 -0.005 0.000 0.243 149 V C 2.290 178.035 176.094 -0.582 0.000 1.036 149 V CA 1.556 63.449 62.300 -0.679 0.000 1.020 149 V CB -0.911 30.507 31.823 -0.675 0.000 0.657 149 V HN 0.238 nan 8.190 nan 0.000 0.453 150 Y N 0.314 120.340 120.300 -0.458 0.000 2.293 150 Y HA -0.112 4.434 4.550 -0.006 0.000 0.291 150 Y C 2.675 178.419 175.900 -0.261 0.000 1.137 150 Y CA 1.253 59.154 58.100 -0.332 0.000 1.202 150 Y CB -0.002 38.410 38.460 -0.080 0.000 0.990 150 Y HN 0.233 nan 8.280 nan 0.000 0.537 151 E N -0.150 119.952 120.200 -0.163 0.000 2.150 151 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 151 E C 2.275 178.790 176.600 -0.143 0.000 0.985 151 E CA 0.480 56.817 56.400 -0.105 0.000 0.814 151 E CB -0.186 29.442 29.700 -0.119 0.000 0.752 151 E HN 0.316 nan 8.360 nan 0.000 0.466 152 R N 1.128 121.498 120.500 -0.216 0.000 2.073 152 R HA -0.110 4.227 4.340 -0.005 0.000 0.234 152 R C 2.065 178.200 176.300 -0.275 0.000 1.134 152 R CA 0.869 56.837 56.100 -0.219 0.000 0.952 152 R CB -0.329 29.829 30.300 -0.236 0.000 0.850 152 R HN 0.115 nan 8.270 nan 0.000 0.433 153 I N 0.934 121.240 120.570 -0.439 0.000 2.226 153 I HA -0.222 3.944 4.170 -0.005 0.000 0.245 153 I C 2.630 178.582 176.117 -0.275 0.000 1.100 153 I CA 1.151 62.127 61.300 -0.540 0.000 1.374 153 I CB -1.107 36.264 38.000 -1.048 0.000 1.057 153 I HN 0.240 nan 8.210 nan 0.000 0.413 154 R N 0.927 121.323 120.500 -0.173 0.000 2.127 154 R HA -0.135 4.202 4.340 -0.005 0.000 0.238 154 R C 2.267 178.533 176.300 -0.056 0.000 1.134 154 R CA 1.464 57.524 56.100 -0.066 0.000 0.975 154 R CB -0.062 30.235 30.300 -0.005 0.000 0.865 154 R HN 0.348 nan 8.270 nan 0.000 0.447 155 A N 0.179 122.953 122.820 -0.076 0.000 2.015 155 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 155 A C 1.853 179.405 177.584 -0.052 0.000 1.163 155 A CA 1.061 53.065 52.037 -0.055 0.000 0.646 155 A CB -0.143 18.822 19.000 -0.060 0.000 0.806 155 A HN 0.445 nan 8.150 nan 0.000 0.448 156 Q N -1.424 118.331 119.800 -0.076 0.000 2.204 156 Q HA 0.225 4.562 4.340 -0.005 0.000 0.198 156 Q C 0.795 176.777 176.000 -0.029 0.000 0.946 156 Q CA 1.008 56.778 55.803 -0.056 0.000 0.859 156 Q CB 0.105 28.794 28.738 -0.080 0.000 0.946 156 Q HN 0.901 nan 8.270 nan 0.000 0.474 157 M N -2.329 117.252 119.600 -0.032 0.000 3.084 157 M HA 0.397 4.874 4.480 -0.005 0.000 0.273 157 M C -1.503 174.809 176.300 0.021 0.000 1.242 157 M CA -1.044 54.261 55.300 0.008 0.000 0.819 157 M CB 1.280 33.900 32.600 0.033 0.000 1.625 157 M HN -0.304 nan 8.290 nan 0.000 0.493 158 N N 1.261 119.995 118.700 0.056 0.000 2.452 158 N HA 0.278 5.014 4.740 -0.005 0.000 0.266 158 N C 0.542 176.126 175.510 0.123 0.000 1.175 158 N CA 0.092 53.189 53.050 0.078 0.000 0.945 158 N CB 0.586 39.125 38.487 0.086 0.000 1.063 158 N HN 0.794 nan 8.380 nan 0.000 0.472 159 I N 3.396 124.042 120.570 0.127 0.000 2.248 159 I HA -0.312 3.855 4.170 -0.005 0.000 0.248 159 I C 1.888 178.197 176.117 0.319 0.000 1.107 159 I CA 1.228 62.661 61.300 0.221 0.000 1.373 159 I CB -0.023 38.103 38.000 0.210 0.000 1.055 159 I HN 0.553 nan 8.210 nan 0.000 0.418 160 K N 0.297 120.841 120.400 0.241 0.000 2.280 160 K HA -0.160 4.157 4.320 -0.005 0.000 0.202 160 K C 1.094 177.828 176.600 0.224 0.000 1.047 160 K CA 1.066 57.497 56.287 0.239 0.000 0.942 160 K CB -0.103 32.506 32.500 0.182 0.000 0.739 160 K HN 0.338 nan 8.250 nan 0.000 0.457 161 D N -0.686 119.845 120.400 0.218 0.000 2.350 161 D HA -0.060 4.576 4.640 -0.005 0.000 0.213 161 D C 0.004 176.463 176.300 0.265 0.000 1.031 161 D CA 0.176 54.296 54.000 0.199 0.000 0.861 161 D CB 0.011 40.906 40.800 0.158 0.000 0.926 161 D HN 0.146 nan 8.370 nan 0.000 0.520 162 W N 1.981 123.341 121.300 0.101 0.000 2.303 162 W HA 0.099 4.755 4.660 -0.006 0.000 0.318 162 W C 0.780 177.372 176.519 0.122 0.000 1.362 162 W CA -0.607 56.791 57.345 0.089 0.000 1.234 162 W CB 0.489 29.982 29.460 0.054 0.000 1.248 162 W HN -0.219 nan 8.180 nan 0.000 0.546 163 I N 4.661 125.096 120.570 -0.224 0.000 3.035 163 I HA -0.134 4.033 4.170 -0.005 0.000 0.271 163 I C 1.130 176.971 176.117 -0.461 0.000 1.190 163 I CA 0.571 61.743 61.300 -0.214 0.000 1.472 163 I CB -1.587 36.424 38.000 0.018 0.000 1.116 163 I HN 0.652 nan 8.210 nan 0.000 0.443 164 N N 2.957 120.959 118.700 -1.163 0.000 2.714 164 N HA -0.217 4.520 4.740 -0.005 0.000 0.253 164 N C 0.153 175.505 175.510 -0.264 0.000 1.024 164 N CA 0.886 53.334 53.050 -1.004 0.000 0.726 164 N CB -0.930 36.743 38.487 -1.356 0.000 0.908 164 N HN 0.582 nan 8.380 nan 0.000 0.542 165 D N -1.297 119.027 120.400 -0.126 0.000 2.462 165 D HA 0.083 4.720 4.640 -0.005 0.000 0.221 165 D C -0.407 175.818 176.300 -0.126 0.000 1.173 165 D CA -0.052 53.860 54.000 -0.147 0.000 0.831 165 D CB -0.048 40.840 40.800 0.147 0.000 1.001 165 D HN 0.382 nan 8.370 nan 0.000 0.499 166 K N 1.552 121.908 120.400 -0.073 0.000 2.268 166 K HA 0.252 4.569 4.320 -0.005 0.000 0.276 166 K C -1.930 174.636 176.600 -0.058 0.000 1.080 166 K CA -1.775 54.493 56.287 -0.032 0.000 0.910 166 K CB 1.926 34.447 32.500 0.036 0.000 1.163 166 K HN -0.178 nan 8.250 nan 0.000 0.465 167 P HA -0.227 nan 4.420 nan 0.000 0.215 167 P C 0.673 177.976 177.300 0.005 0.000 1.163 167 P CA 1.337 64.401 63.100 -0.060 0.000 0.894 167 P CB 0.355 32.026 31.700 -0.048 0.000 0.791 168 E N -0.405 119.806 120.200 0.019 0.000 2.118 168 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 168 E C 1.812 178.444 176.600 0.053 0.000 0.992 168 E CA 1.258 57.683 56.400 0.043 0.000 0.804 168 E CB -0.681 29.042 29.700 0.038 0.000 0.741 168 E HN 0.459 nan 8.360 nan 0.000 0.458 169 E N 0.105 120.335 120.200 0.051 0.000 2.442 169 E HA 0.005 4.352 4.350 -0.005 0.000 0.195 169 E C 0.072 176.725 176.600 0.087 0.000 1.030 169 E CA -0.124 56.319 56.400 0.070 0.000 0.869 169 E CB 0.178 29.926 29.700 0.080 0.000 0.857 169 E HN 0.319 nan 8.360 nan 0.000 0.505 170 Q N 1.323 121.164 119.800 0.067 0.000 2.263 170 Q HA 0.050 4.387 4.340 -0.005 0.000 0.289 170 Q C -0.761 175.306 176.000 0.112 0.000 1.061 170 Q CA 0.246 56.096 55.803 0.079 0.000 0.927 170 Q CB 1.128 29.875 28.738 0.015 0.000 1.154 170 Q HN -0.032 nan 8.270 nan 0.000 0.378 171 V N 4.937 124.936 119.914 0.141 0.000 2.334 171 V HA 0.338 4.455 4.120 -0.005 0.000 0.281 171 V C -0.048 176.196 176.094 0.251 0.000 1.016 171 V CA -0.516 61.885 62.300 0.169 0.000 0.832 171 V CB 1.117 32.958 31.823 0.031 0.000 0.999 171 V HN 0.564 nan 8.190 nan 0.000 0.439 172 V N 2.369 122.476 119.914 0.322 0.000 3.001 172 V HA 0.730 4.847 4.120 -0.005 0.000 0.314 172 V C 0.615 177.023 176.094 0.523 0.000 1.099 172 V CA 0.134 62.585 62.300 0.252 0.000 0.989 172 V CB 2.111 33.920 31.823 -0.023 0.000 1.040 172 V HN 0.702 nan 8.190 nan 0.000 0.434 173 S N 1.224 117.185 115.700 0.436 0.000 2.502 173 S HA 0.381 4.847 4.470 -0.005 0.000 0.215 173 S C 1.019 175.899 174.600 0.466 0.000 1.009 173 S CA 0.305 58.715 58.200 0.350 0.000 0.908 173 S CB -0.037 63.181 63.200 0.029 0.000 0.801 173 S HN 1.585 nan 8.310 nan 0.000 0.505 174 G N 2.241 111.125 108.800 0.140 0.000 2.588 174 G HA2 0.480 4.437 3.960 -0.005 0.000 0.281 174 G HA3 0.480 4.437 3.960 -0.005 0.000 0.281 174 G C -1.924 172.682 174.900 -0.491 0.000 1.236 174 G CA -1.491 43.523 45.100 -0.144 0.000 0.969 174 G HN 0.189 nan 8.290 nan 0.000 0.504 175 P HA 0.117 nan 4.420 nan 0.000 0.249 175 P C -0.928 175.798 177.300 -0.957 0.000 1.229 175 P CA 0.474 62.733 63.100 -1.401 0.000 0.788 175 P CB 0.062 30.727 31.700 -1.726 0.000 1.072 176 Y N 0.613 120.691 120.300 -0.369 0.000 2.545 176 Y HA 0.481 5.030 4.550 -0.001 0.000 0.348 176 Y C 0.765 176.607 175.900 -0.097 0.000 1.002 176 Y CA -0.845 57.124 58.100 -0.220 0.000 1.039 176 Y CB 2.381 40.680 38.460 -0.267 0.000 1.271 176 Y HN -0.239 nan 8.280 nan 0.000 0.467 177 K N 0.767 121.286 120.400 0.197 0.000 2.495 177 K HA 0.625 4.942 4.320 -0.005 0.000 0.268 177 K C -1.758 175.032 176.600 0.317 0.000 1.008 177 K CA -1.182 55.222 56.287 0.195 0.000 0.882 177 K CB 2.040 34.591 32.500 0.085 0.000 1.443 177 K HN 0.516 nan 8.250 nan 0.000 0.447 178 L N 1.701 122.996 121.223 0.120 0.000 2.525 178 L HA 0.027 4.363 4.340 -0.005 0.000 0.278 178 L C 0.231 177.109 176.870 0.013 0.000 1.218 178 L CA 0.501 55.242 54.840 -0.165 0.000 0.878 178 L CB 0.183 41.820 42.059 -0.702 0.000 1.127 178 L HN 0.781 nan 8.230 nan 0.000 0.492 179 Y N 4.911 125.163 120.300 -0.080 0.000 2.594 179 Y HA 0.263 4.810 4.550 -0.005 0.000 0.283 179 Y C -0.644 175.327 175.900 0.118 0.000 1.140 179 Y CA 0.218 58.358 58.100 0.066 0.000 1.261 179 Y CB 0.318 38.893 38.460 0.193 0.000 1.358 179 Y HN 0.616 nan 8.280 nan 0.000 0.513 180 Y N 0.865 121.131 120.300 -0.057 0.000 2.558 180 Y HA 0.450 4.997 4.550 -0.006 0.000 0.333 180 Y C -1.860 174.100 175.900 0.101 0.000 1.125 180 Y CA -1.714 56.328 58.100 -0.096 0.000 1.039 180 Y CB 0.985 39.344 38.460 -0.168 0.000 1.331 180 Y HN 0.097 nan 8.280 nan 0.000 0.456 181 Y N 2.613 122.355 120.300 -0.930 0.000 2.609 181 Y HA 0.824 5.370 4.550 -0.006 0.000 0.336 181 Y C -1.906 173.539 175.900 -0.758 0.000 1.129 181 Y CA -0.901 56.841 58.100 -0.597 0.000 1.040 181 Y CB 1.934 40.323 38.460 -0.119 0.000 1.310 181 Y HN 0.652 nan 8.280 nan 0.000 0.460 182 D N 0.074 120.285 120.400 -0.314 0.000 2.768 182 D HA 0.365 5.002 4.640 -0.005 0.000 0.327 182 D C -2.752 173.558 176.300 0.017 0.000 1.302 182 D CA -2.098 51.759 54.000 -0.238 0.000 0.897 182 D CB 0.946 41.673 40.800 -0.122 0.000 1.420 182 D HN 0.288 nan 8.370 nan 0.000 0.494 183 P HA 0.069 nan 4.420 nan 0.000 0.229 183 P C -0.111 177.222 177.300 0.055 0.000 1.150 183 P CA 1.069 64.204 63.100 0.058 0.000 0.765 183 P CB 0.001 31.725 31.700 0.040 0.000 0.783 184 N N -1.698 117.034 118.700 0.053 0.000 2.171 184 N HA 0.283 5.020 4.740 -0.005 0.000 0.212 184 N C 0.085 175.613 175.510 0.031 0.000 1.184 184 N CA -0.091 52.973 53.050 0.023 0.000 0.888 184 N CB 1.122 39.619 38.487 0.017 0.000 1.038 184 N HN 0.085 nan 8.380 nan 0.000 0.517 185 I N -0.038 120.593 120.570 0.101 0.000 2.828 185 I HA 0.318 4.485 4.170 -0.005 0.000 0.295 185 I C -1.813 174.430 176.117 0.209 0.000 1.459 185 I CA -0.878 60.515 61.300 0.154 0.000 1.015 185 I CB 1.858 39.980 38.000 0.203 0.000 1.345 185 I HN -0.386 nan 8.210 nan 0.000 0.449 186 V N 6.616 126.672 119.914 0.236 0.000 2.487 186 V HA 0.573 4.690 4.120 -0.005 0.000 0.298 186 V C -0.720 175.490 176.094 0.193 0.000 1.028 186 V CA -0.565 61.871 62.300 0.228 0.000 0.860 186 V CB 1.903 33.885 31.823 0.264 0.000 0.991 186 V HN 0.409 nan 8.190 nan 0.000 0.427 187 V N 5.078 125.049 119.914 0.094 0.000 2.588 187 V HA 0.544 4.661 4.120 -0.005 0.000 0.304 187 V C -1.182 174.881 176.094 -0.052 0.000 1.042 187 V CA -0.855 61.522 62.300 0.128 0.000 0.877 187 V CB 1.815 33.817 31.823 0.298 0.000 0.996 187 V HN 0.732 nan 8.190 nan 0.000 0.425 188 Y N 2.286 122.727 120.300 0.236 0.000 2.420 188 Y HA 0.636 5.182 4.550 -0.006 0.000 0.334 188 Y C 0.272 176.301 175.900 0.215 0.000 1.094 188 Y CA -0.470 57.738 58.100 0.179 0.000 1.126 188 Y CB 1.632 40.101 38.460 0.016 0.000 1.217 188 Y HN 0.579 nan 8.280 nan 0.000 0.462 189 Q N 2.652 122.664 119.800 0.354 0.000 2.365 189 Q HA 0.391 4.727 4.340 -0.005 0.000 0.269 189 Q C -0.773 175.248 176.000 0.035 0.000 1.061 189 Q CA -1.174 54.669 55.803 0.067 0.000 0.816 189 Q CB 1.741 30.422 28.738 -0.096 0.000 1.325 189 Q HN 0.782 nan 8.270 nan 0.000 0.446 190 R N 1.841 122.201 120.500 -0.233 0.000 2.623 190 R HA 0.126 4.463 4.340 -0.005 0.000 0.271 190 R C -0.960 175.113 176.300 -0.378 0.000 1.043 190 R CA -0.040 55.687 56.100 -0.620 0.000 1.083 190 R CB 0.501 30.419 30.300 -0.637 0.000 0.974 190 R HN 0.411 nan 8.270 nan 0.000 0.436 191 V N 5.733 125.411 119.914 -0.393 0.000 2.356 191 V HA 0.012 4.129 4.120 -0.005 0.000 0.258 191 V C 0.345 176.364 176.094 -0.126 0.000 1.065 191 V CA -0.052 62.148 62.300 -0.167 0.000 0.935 191 V CB 0.991 32.771 31.823 -0.071 0.000 1.061 191 V HN 0.852 nan 8.190 nan 0.000 0.484 192 D N 3.102 123.445 120.400 -0.095 0.000 2.178 192 D HA -0.113 4.524 4.640 -0.005 0.000 0.202 192 D C 1.335 177.639 176.300 0.008 0.000 0.974 192 D CA 1.298 55.257 54.000 -0.068 0.000 0.841 192 D CB 0.032 40.791 40.800 -0.068 0.000 0.953 192 D HN 0.808 nan 8.370 nan 0.000 0.478 193 D N -0.805 119.619 120.400 0.039 0.000 2.538 193 D HA -0.041 4.596 4.640 -0.005 0.000 0.234 193 D C 0.007 176.377 176.300 0.117 0.000 1.191 193 D CA -0.733 53.305 54.000 0.063 0.000 0.828 193 D CB -1.117 39.715 40.800 0.054 0.000 0.981 193 D HN 0.105 nan 8.370 nan 0.000 0.490 194 W N 2.704 123.948 121.300 -0.094 0.000 2.314 194 W HA 0.030 4.686 4.660 -0.005 0.000 0.339 194 W C 1.637 178.083 176.519 -0.123 0.000 1.293 194 W CA -1.016 56.245 57.345 -0.141 0.000 1.288 194 W CB 0.380 29.674 29.460 -0.277 0.000 1.186 194 W HN 0.307 nan 8.180 nan 0.000 0.566 195 W N 4.211 125.176 121.300 -0.558 0.000 2.364 195 W HA -0.058 4.597 4.660 -0.008 0.000 0.281 195 W C 1.194 177.230 176.519 -0.805 0.000 1.219 195 W CA 1.183 58.189 57.345 -0.566 0.000 1.220 195 W CB -1.359 27.833 29.460 -0.447 0.000 1.127 195 W HN 0.589 nan 8.180 nan 0.000 0.556 196 G N 2.055 109.259 108.800 -2.660 0.000 2.985 196 G HA2 -0.154 3.802 3.960 -0.005 0.000 0.209 196 G HA3 -0.154 3.802 3.960 -0.005 0.000 0.209 196 G C 1.592 175.907 174.900 -0.976 0.000 1.165 196 G CA 0.473 44.162 45.100 -2.351 0.000 0.776 196 G HN 0.457 nan 8.290 nan 0.000 0.541 197 K N 0.434 120.517 120.400 -0.527 0.000 2.103 197 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 197 K C 0.964 177.531 176.600 -0.055 0.000 1.048 197 K CA 1.476 57.727 56.287 -0.060 0.000 0.930 197 K CB -0.099 32.411 32.500 0.017 0.000 0.716 197 K HN 0.011 nan 8.250 nan 0.000 0.444 198 D N 0.412 120.734 120.400 -0.129 0.000 2.355 198 D HA 0.095 4.732 4.640 -0.005 0.000 0.218 198 D C 1.676 177.882 176.300 -0.158 0.000 1.004 198 D CA 0.560 54.501 54.000 -0.099 0.000 0.880 198 D CB 0.185 40.934 40.800 -0.085 0.000 0.911 198 D HN 0.356 nan 8.370 nan 0.000 0.528 199 I N -1.381 119.012 120.570 -0.296 0.000 3.194 199 I HA -0.007 4.160 4.170 -0.005 0.000 0.271 199 I C 1.058 176.787 176.117 -0.647 0.000 1.150 199 I CA 0.374 61.345 61.300 -0.548 0.000 1.440 199 I CB 0.258 37.740 38.000 -0.863 0.000 1.276 199 I HN -0.189 nan 8.210 nan 0.000 0.457 200 F N 0.905 120.725 119.950 -0.217 0.000 2.704 200 F HA 0.474 4.998 4.527 -0.004 0.000 0.304 200 F C 1.391 177.432 175.800 0.401 0.000 1.094 200 F CA 0.207 58.092 58.000 -0.191 0.000 1.275 200 F CB -0.177 38.549 39.000 -0.456 0.000 1.073 200 F HN 0.099 nan 8.300 nan 0.000 0.586 201 G N 1.183 110.240 108.800 0.429 0.000 2.741 201 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.222 201 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.222 201 G C -0.858 174.357 174.900 0.525 0.000 1.364 201 G CA -0.766 44.583 45.100 0.415 0.000 0.866 201 G HN 0.131 nan 8.290 nan 0.000 0.555 202 L N 1.851 123.222 121.223 0.246 0.000 2.331 202 L HA 0.535 4.872 4.340 -0.005 0.000 0.275 202 L C -1.567 175.033 176.870 -0.451 0.000 1.022 202 L CA -2.035 52.791 54.840 -0.024 0.000 0.812 202 L CB 2.100 44.109 42.059 -0.083 0.000 1.257 202 L HN 0.515 nan 8.230 nan 0.000 0.435 203 P HA 0.149 nan 4.420 nan 0.000 0.271 203 P C -0.396 176.613 177.300 -0.486 0.000 1.218 203 P CA -0.382 62.070 63.100 -1.080 0.000 0.780 203 P CB 1.115 32.201 31.700 -1.023 0.000 0.901 204 R N 1.455 121.753 120.500 -0.337 0.000 2.075 204 R HA 0.083 4.420 4.340 -0.005 0.000 0.226 204 R C -1.291 175.000 176.300 -0.016 0.000 1.114 204 R CA 0.928 56.960 56.100 -0.112 0.000 0.972 204 R CB -2.335 27.975 30.300 0.016 0.000 0.869 204 R HN 0.552 nan 8.270 nan 0.000 0.437 205 P HA 0.052 nan 4.420 nan 0.000 0.271 205 P C -0.276 176.992 177.300 -0.053 0.000 1.220 205 P CA 0.197 63.215 63.100 -0.138 0.000 0.768 205 P CB 1.113 32.501 31.700 -0.519 0.000 0.848 206 K N 2.487 122.857 120.400 -0.051 0.000 2.103 206 K HA -0.065 4.252 4.320 -0.005 0.000 0.204 206 K C -0.250 176.080 176.600 -0.450 0.000 1.052 206 K CA 1.239 57.342 56.287 -0.308 0.000 0.945 206 K CB 0.035 32.294 32.500 -0.403 0.000 0.722 206 K HN 0.406 nan 8.250 nan 0.000 0.443 207 Y N 0.021 120.310 120.300 -0.019 0.000 2.462 207 Y HA 0.403 4.952 4.550 -0.002 0.000 0.346 207 Y C -0.743 175.081 175.900 -0.126 0.000 0.976 207 Y CA -1.056 57.000 58.100 -0.073 0.000 1.044 207 Y CB 1.696 40.064 38.460 -0.153 0.000 1.230 207 Y HN -0.197 nan 8.280 nan 0.000 0.455 208 L N 3.158 124.413 121.223 0.053 0.000 2.319 208 L HA 0.876 5.213 4.340 -0.005 0.000 0.281 208 L C -0.435 176.527 176.870 0.154 0.000 1.005 208 L CA -0.930 53.914 54.840 0.007 0.000 0.828 208 L CB 1.444 43.415 42.059 -0.146 0.000 1.227 208 L HN 0.727 nan 8.230 nan 0.000 0.415 209 A N 2.169 125.002 122.820 0.022 0.000 2.355 209 A HA 0.659 4.975 4.320 -0.005 0.000 0.317 209 A C -1.282 176.430 177.584 0.214 0.000 1.094 209 A CA -0.429 51.639 52.037 0.050 0.000 0.764 209 A CB 1.072 19.884 19.000 -0.313 0.000 1.230 209 A HN 0.723 nan 8.150 nan 0.000 0.448 210 H N 2.724 121.924 119.070 0.216 0.000 2.991 210 H HA 0.399 4.951 4.556 -0.006 0.000 0.304 210 H C -1.062 174.293 175.328 0.044 0.000 1.040 210 H CA -0.335 55.780 56.048 0.112 0.000 1.410 210 H CB 1.082 30.848 29.762 0.006 0.000 1.529 210 H HN 0.379 nan 8.280 nan 0.000 0.509 211 V N 6.666 126.692 119.914 0.186 0.000 2.740 211 V HA 0.017 4.134 4.120 -0.005 0.000 0.303 211 V C 1.121 177.058 176.094 -0.262 0.000 1.054 211 V CA 0.007 62.243 62.300 -0.107 0.000 1.106 211 V CB 0.707 32.320 31.823 -0.351 0.000 0.957 211 V HN 0.586 nan 8.190 nan 0.000 0.486 212 I N 5.588 125.983 120.570 -0.291 0.000 2.291 212 I HA 0.266 4.432 4.170 -0.005 0.000 0.292 212 I C -0.622 175.293 176.117 -0.336 0.000 1.064 212 I CA -0.160 60.990 61.300 -0.249 0.000 1.269 212 I CB 0.021 37.962 38.000 -0.098 0.000 1.418 212 I HN 0.499 nan 8.210 nan 0.000 0.485 213 Y N 4.436 124.683 120.300 -0.089 0.000 2.320 213 Y HA 0.115 4.661 4.550 -0.006 0.000 0.324 213 Y C 1.389 177.363 175.900 0.123 0.000 1.190 213 Y CA -0.318 57.770 58.100 -0.021 0.000 1.215 213 Y CB 1.223 39.628 38.460 -0.092 0.000 1.221 213 Y HN 0.357 nan 8.280 nan 0.000 0.486 214 K N 0.715 121.337 120.400 0.370 0.000 2.228 214 K HA -0.005 4.312 4.320 -0.005 0.000 0.202 214 K C -0.504 176.453 176.600 0.595 0.000 1.051 214 K CA 1.811 58.357 56.287 0.432 0.000 0.960 214 K CB -0.641 32.057 32.500 0.331 0.000 0.743 214 K HN 0.977 nan 8.250 nan 0.000 0.458 215 D N -3.462 117.259 120.400 0.535 0.000 2.665 215 D HA 0.257 4.893 4.640 -0.005 0.000 0.287 215 D C 0.217 176.738 176.300 0.369 0.000 1.266 215 D CA -0.710 53.532 54.000 0.403 0.000 0.830 215 D CB -0.129 40.745 40.800 0.123 0.000 1.356 215 D HN -0.177 nan 8.370 nan 0.000 0.437 216 N N -0.266 118.547 118.700 0.189 0.000 2.069 216 N HA -0.028 4.709 4.740 -0.005 0.000 0.191 216 N C -1.265 174.236 175.510 -0.014 0.000 1.031 216 N CA 1.486 54.592 53.050 0.093 0.000 0.852 216 N CB -1.437 37.046 38.487 -0.007 0.000 1.018 216 N HN 0.398 nan 8.380 nan 0.000 0.423 217 P HA -0.121 nan 4.420 nan 0.000 0.216 217 P C 1.637 178.903 177.300 -0.057 0.000 1.153 217 P CA 1.860 64.931 63.100 -0.048 0.000 0.858 217 P CB -0.160 31.528 31.700 -0.020 0.000 0.789 218 S N -0.575 115.121 115.700 -0.006 0.000 2.368 218 S HA -0.082 4.385 4.470 -0.005 0.000 0.224 218 S C 2.144 176.579 174.600 -0.275 0.000 1.029 218 S CA 1.114 59.302 58.200 -0.020 0.000 0.988 218 S CB -1.503 61.784 63.200 0.146 0.000 0.838 218 S HN 0.123 nan 8.310 nan 0.000 0.462 219 A N 1.557 124.140 122.820 -0.395 0.000 1.933 219 A HA 0.007 4.324 4.320 -0.005 0.000 0.218 219 A C 2.456 179.754 177.584 -0.477 0.000 1.175 219 A CA 1.804 53.357 52.037 -0.807 0.000 0.628 219 A CB -1.284 17.412 19.000 -0.506 0.000 0.814 219 A HN 0.521 nan 8.150 nan 0.000 0.444 220 S N -0.820 114.715 115.700 -0.274 0.000 2.368 220 S HA -0.116 4.351 4.470 -0.005 0.000 0.225 220 S C 1.850 176.376 174.600 -0.124 0.000 1.030 220 S CA 1.404 59.499 58.200 -0.174 0.000 0.999 220 S CB -0.370 62.719 63.200 -0.185 0.000 0.844 220 S HN 0.429 nan 8.310 nan 0.000 0.459 221 L N 1.525 122.660 121.223 -0.147 0.000 2.046 221 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 221 L C 2.429 179.234 176.870 -0.108 0.000 1.077 221 L CA 1.875 56.649 54.840 -0.111 0.000 0.747 221 L CB -0.951 41.059 42.059 -0.081 0.000 0.896 221 L HN 0.293 nan 8.230 nan 0.000 0.432 222 A N -1.378 121.341 122.820 -0.168 0.000 1.902 222 A HA -0.275 4.042 4.320 -0.005 0.000 0.217 222 A C 2.249 179.808 177.584 -0.040 0.000 1.181 222 A CA 1.777 53.739 52.037 -0.125 0.000 0.623 222 A CB -1.051 17.795 19.000 -0.257 0.000 0.818 222 A HN 0.454 nan 8.150 nan 0.000 0.443 223 F N 1.080 120.891 119.950 -0.232 0.000 2.134 223 F HA -0.130 4.394 4.527 -0.006 0.000 0.299 223 F C 2.157 177.877 175.800 -0.134 0.000 1.097 223 F CA 1.980 59.873 58.000 -0.177 0.000 1.264 223 F CB -0.466 38.402 39.000 -0.219 0.000 1.001 223 F HN 0.391 nan 8.300 nan 0.000 0.479 224 E N -0.385 119.710 120.200 -0.175 0.000 2.153 224 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 224 E C 2.162 178.648 176.600 -0.190 0.000 0.988 224 E CA 0.835 57.087 56.400 -0.246 0.000 0.811 224 E CB -0.164 29.434 29.700 -0.170 0.000 0.746 224 E HN 0.423 nan 8.360 nan 0.000 0.466 225 R N -0.582 119.844 120.500 -0.125 0.000 2.276 225 R HA 0.004 4.341 4.340 -0.005 0.000 0.203 225 R C 1.155 177.415 176.300 -0.068 0.000 1.017 225 R CA 0.623 56.673 56.100 -0.084 0.000 1.010 225 R CB 0.334 30.602 30.300 -0.053 0.000 0.900 225 R HN 0.273 nan 8.270 nan 0.000 0.469 226 G N 1.063 109.810 108.800 -0.088 0.000 2.141 226 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.231 226 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.231 226 G C 0.154 175.094 174.900 0.067 0.000 0.984 226 G CA 0.212 45.301 45.100 -0.018 0.000 0.660 226 G HN 0.281 nan 8.290 nan 0.000 0.525 227 D N 0.038 120.452 120.400 0.024 0.000 2.339 227 D HA 0.264 4.901 4.640 -0.005 0.000 0.217 227 D C 1.027 177.357 176.300 0.050 0.000 1.050 227 D CA 0.440 54.422 54.000 -0.030 0.000 0.856 227 D CB 0.580 41.335 40.800 -0.074 0.000 0.922 227 D HN 0.533 nan 8.370 nan 0.000 0.518 228 I N 0.819 121.507 120.570 0.197 0.000 2.466 228 I HA 0.130 4.296 4.170 -0.005 0.000 0.289 228 I C 0.478 176.835 176.117 0.400 0.000 1.026 228 I CA -0.513 60.960 61.300 0.288 0.000 1.078 228 I CB 2.578 40.688 38.000 0.184 0.000 1.249 228 I HN -0.341 nan 8.210 nan 0.000 0.429 229 D N 4.029 124.672 120.400 0.406 0.000 2.277 229 D HA -0.022 4.615 4.640 -0.005 0.000 0.209 229 D C -0.319 176.112 176.300 0.219 0.000 0.970 229 D CA 1.069 55.331 54.000 0.436 0.000 0.874 229 D CB 0.563 41.737 40.800 0.622 0.000 0.982 229 D HN 0.365 nan 8.370 nan 0.000 0.504 230 W N 2.311 123.575 121.300 -0.059 0.000 2.543 230 W HA 0.382 5.040 4.660 -0.004 0.000 0.318 230 W C -1.184 175.205 176.519 -0.217 0.000 1.002 230 W CA -1.091 56.122 57.345 -0.220 0.000 1.302 230 W CB 0.298 29.777 29.460 0.032 0.000 1.299 230 W HN -0.379 nan 8.180 nan 0.000 0.424 231 N N 2.052 120.605 118.700 -0.245 0.000 2.269 231 N HA 0.679 5.416 4.740 -0.005 0.000 0.304 231 N C -0.151 175.146 175.510 -0.354 0.000 1.072 231 N CA -0.338 52.429 53.050 -0.472 0.000 0.802 231 N CB 2.190 40.120 38.487 -0.928 0.000 1.348 231 N HN 0.505 nan 8.380 nan 0.000 0.484 232 G N 1.729 110.355 108.800 -0.289 0.000 4.959 232 G HA2 0.358 4.315 3.960 -0.005 0.000 0.297 232 G HA3 0.358 4.315 3.960 -0.005 0.000 0.297 232 G C -1.022 173.944 174.900 0.110 0.000 1.351 232 G CA -0.064 45.012 45.100 -0.040 0.000 1.016 232 G HN 0.409 nan 8.290 nan 0.000 0.592 233 L N 0.595 121.684 121.223 -0.222 0.000 2.334 233 L HA 0.714 5.051 4.340 -0.005 0.000 0.273 233 L C -0.458 175.823 176.870 -0.981 0.000 1.013 233 L CA -1.355 53.195 54.840 -0.483 0.000 0.816 233 L CB 1.713 43.504 42.059 -0.448 0.000 1.278 233 L HN 0.190 nan 8.230 nan 0.000 0.431 234 F N 5.487 124.509 119.950 -1.548 0.000 2.504 234 F HA 0.484 5.007 4.527 -0.005 0.000 0.369 234 F C -0.540 174.752 175.800 -0.847 0.000 1.082 234 F CA 0.019 56.999 58.000 -1.700 0.000 1.216 234 F CB 0.113 38.303 39.000 -1.349 0.000 1.108 234 F HN 0.242 nan 8.300 nan 0.000 0.554 235 I N 8.311 127.986 120.570 -1.492 0.000 2.468 235 I HA 0.282 4.449 4.170 -0.005 0.000 0.285 235 I C -2.414 172.927 176.117 -1.293 0.000 1.039 235 I CA -2.237 58.397 61.300 -1.110 0.000 1.074 235 I CB 1.876 39.509 38.000 -0.611 0.000 1.228 235 I HN 0.443 nan 8.210 nan 0.000 0.436 236 P HA 0.076 nan 4.420 nan 0.000 0.268 236 P C -0.006 176.565 177.300 -1.215 0.000 1.204 236 P CA 0.273 62.407 63.100 -1.609 0.000 0.768 236 P CB 0.548 31.639 31.700 -1.015 0.000 0.842 237 S N -0.055 114.826 115.700 -1.365 0.000 3.631 237 S HA -0.145 4.322 4.470 -0.005 0.000 0.366 237 S C 1.155 174.787 174.600 -1.612 0.000 0.993 237 S CA 0.563 57.778 58.200 -1.641 0.000 1.167 237 S CB -1.744 60.827 63.200 -1.048 0.000 0.909 237 S HN 0.530 nan 8.310 nan 0.000 0.478 238 V N 0.860 120.127 119.914 -1.078 0.000 2.407 238 V HA -0.203 3.913 4.120 -0.005 0.000 0.248 238 V C 1.978 177.464 176.094 -1.014 0.000 1.055 238 V CA 2.780 64.631 62.300 -0.748 0.000 1.049 238 V CB -0.529 31.061 31.823 -0.389 0.000 0.662 238 V HN 0.947 nan 8.190 nan 0.000 0.455 239 W N 0.653 121.296 121.300 -1.095 0.000 2.341 239 W HA -0.163 4.493 4.660 -0.006 0.000 0.283 239 W C 1.797 177.500 176.519 -1.360 0.000 1.215 239 W CA 1.303 57.687 57.345 -1.603 0.000 1.211 239 W CB -0.927 28.044 29.460 -0.814 0.000 1.131 239 W HN 0.274 nan 8.180 nan 0.000 0.552 240 E N 1.007 120.509 120.200 -1.163 0.000 2.347 240 E HA -0.116 4.231 4.350 -0.005 0.000 0.196 240 E C 2.139 178.412 176.600 -0.544 0.000 1.008 240 E CA 0.984 56.965 56.400 -0.698 0.000 0.852 240 E CB -0.362 28.964 29.700 -0.622 0.000 0.783 240 E HN 0.440 nan 8.360 nan 0.000 0.505 241 L N -0.126 120.740 121.223 -0.595 0.000 2.083 241 L HA -0.166 4.170 4.340 -0.005 0.000 0.209 241 L C 2.359 179.144 176.870 -0.142 0.000 1.083 241 L CA 1.541 56.188 54.840 -0.320 0.000 0.752 241 L CB -0.436 41.494 42.059 -0.214 0.000 0.899 241 L HN 0.411 nan 8.230 nan 0.000 0.433 242 W N -0.957 120.265 121.300 -0.131 0.000 2.735 242 W HA 0.186 4.843 4.660 -0.004 0.000 0.264 242 W C 1.955 178.454 176.519 -0.035 0.000 1.233 242 W CA -0.227 57.066 57.345 -0.087 0.000 1.408 242 W CB -0.471 28.945 29.460 -0.074 0.000 1.038 242 W HN -0.132 nan 8.180 nan 0.000 0.603 243 E N 1.237 121.284 120.200 -0.255 0.000 2.046 243 E HA -0.104 4.243 4.350 -0.005 0.000 0.190 243 E C 1.955 178.527 176.600 -0.046 0.000 0.982 243 E CA 1.426 57.784 56.400 -0.070 0.000 0.800 243 E CB -0.028 29.615 29.700 -0.095 0.000 0.756 243 E HN 0.299 nan 8.360 nan 0.000 0.449 244 K N 0.450 120.781 120.400 -0.114 0.000 2.190 244 K HA 0.086 4.403 4.320 -0.005 0.000 0.202 244 K C 1.900 178.452 176.600 -0.081 0.000 1.045 244 K CA 0.367 56.603 56.287 -0.084 0.000 0.976 244 K CB 0.154 32.589 32.500 -0.109 0.000 0.849 244 K HN -0.118 nan 8.250 nan 0.000 0.468 245 K N 0.339 120.671 120.400 -0.113 0.000 2.418 245 K HA 0.048 4.364 4.320 -0.005 0.000 0.195 245 K C 0.747 177.307 176.600 -0.067 0.000 1.035 245 K CA 0.550 56.777 56.287 -0.100 0.000 1.003 245 K CB 0.354 32.770 32.500 -0.140 0.000 0.793 245 K HN 0.364 nan 8.250 nan 0.000 0.494 246 G N 2.142 110.922 108.800 -0.033 0.000 2.225 246 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.267 246 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.267 246 G C -0.025 174.868 174.900 -0.011 0.000 1.024 246 G CA 0.082 45.184 45.100 0.003 0.000 0.784 246 G HN 0.152 nan 8.290 nan 0.000 0.507 247 L N 0.492 121.697 121.223 -0.030 0.000 2.418 247 L HA 0.380 4.717 4.340 -0.005 0.000 0.265 247 L C -1.231 175.609 176.870 -0.050 0.000 1.143 247 L CA -2.102 52.691 54.840 -0.079 0.000 0.809 247 L CB 0.838 42.797 42.059 -0.166 0.000 1.124 247 L HN -0.060 nan 8.230 nan 0.000 0.456 248 P HA 0.083 nan 4.420 nan 0.000 0.230 248 P C -0.822 176.426 177.300 -0.086 0.000 1.791 248 P CA 0.082 63.148 63.100 -0.056 0.000 1.020 248 P CB -0.139 31.531 31.700 -0.050 0.000 1.977 249 V N -0.906 118.939 119.914 -0.115 0.000 2.962 249 V HA 1.029 5.146 4.120 -0.005 0.000 0.313 249 V C -0.188 175.686 176.094 -0.366 0.000 1.099 249 V CA -0.908 61.264 62.300 -0.214 0.000 0.971 249 V CB 2.151 33.804 31.823 -0.283 0.000 1.028 249 V HN 0.340 nan 8.190 nan 0.000 0.430 250 G N 0.983 109.284 108.800 -0.832 0.000 2.708 250 G HA2 0.848 4.805 3.960 -0.005 0.000 0.289 250 G HA3 0.848 4.805 3.960 -0.005 0.000 0.289 250 G C -0.699 173.378 174.900 -1.372 0.000 1.416 250 G CA -0.014 44.338 45.100 -1.246 0.000 0.829 250 G HN 1.437 nan 8.290 nan 0.000 0.480 251 T N -3.021 111.024 114.554 -0.847 0.000 2.831 251 T HA 0.371 4.718 4.350 -0.005 0.000 0.287 251 T C 0.668 175.375 174.700 0.012 0.000 1.070 251 T CA -0.639 61.233 62.100 -0.379 0.000 1.010 251 T CB 1.851 70.590 68.868 -0.214 0.000 1.264 251 T HN 0.652 nan 8.240 nan 0.000 0.532 252 W N 0.602 121.934 121.300 0.053 0.000 2.354 252 W HA 0.008 4.664 4.660 -0.006 0.000 0.315 252 W C -0.657 175.788 176.519 -0.123 0.000 1.206 252 W CA 1.091 58.461 57.345 0.041 0.000 1.290 252 W CB -0.264 29.139 29.460 -0.096 0.000 1.152 252 W HN 0.570 nan 8.180 nan 0.000 0.489 253 Y N 0.709 121.204 120.300 0.326 0.000 2.330 253 Y HA 0.115 4.663 4.550 -0.005 0.000 0.336 253 Y C 1.340 177.312 175.900 0.119 0.000 1.036 253 Y CA -0.381 57.822 58.100 0.173 0.000 1.125 253 Y CB 1.324 39.878 38.460 0.157 0.000 1.194 253 Y HN -0.440 nan 8.280 nan 0.000 0.469 254 K N 2.198 122.734 120.400 0.226 0.000 2.217 254 K HA 0.073 4.390 4.320 -0.005 0.000 0.202 254 K C 0.204 177.063 176.600 0.431 0.000 1.051 254 K CA 1.120 57.531 56.287 0.207 0.000 0.952 254 K CB -0.136 32.409 32.500 0.075 0.000 0.736 254 K HN 0.739 nan 8.250 nan 0.000 0.453 255 K N 0.381 120.883 120.400 0.170 0.000 2.280 255 K HA 0.224 4.540 4.320 -0.005 0.000 0.234 255 K C -0.341 175.822 176.600 -0.727 0.000 1.028 255 K CA -0.416 55.811 56.287 -0.101 0.000 0.882 255 K CB 1.457 33.907 32.500 -0.082 0.000 1.194 255 K HN 0.238 nan 8.250 nan 0.000 0.458 256 E N 0.778 120.404 120.200 -0.957 0.000 2.415 256 E HA 0.026 4.373 4.350 -0.005 0.000 0.262 256 E C -2.020 174.296 176.600 -0.472 0.000 1.038 256 E CA -0.979 54.851 56.400 -0.949 0.000 0.921 256 E CB -0.079 29.371 29.700 -0.417 0.000 0.950 256 E HN 0.538 nan 8.360 nan 0.000 0.438 257 P HA 0.125 nan 4.420 nan 0.000 0.257 257 P C -0.237 177.239 177.300 0.292 0.000 1.281 257 P CA 0.096 63.241 63.100 0.075 0.000 0.826 257 P CB -0.468 31.382 31.700 0.249 0.000 1.237 258 Y N -3.559 116.928 120.300 0.312 0.000 3.299 258 Y HA -0.284 4.263 4.550 -0.006 0.000 0.448 258 Y C 0.411 176.218 175.900 -0.155 0.000 1.224 258 Y CA 1.044 59.176 58.100 0.054 0.000 2.431 258 Y CB -2.625 35.680 38.460 -0.257 0.000 0.866 258 Y HN -0.031 nan 8.280 nan 0.000 0.499 259 F N 1.172 121.458 119.950 0.560 0.000 2.520 259 F HA 0.545 5.069 4.527 -0.006 0.000 0.322 259 F C 0.625 176.596 175.800 0.285 0.000 1.103 259 F CA -1.575 56.632 58.000 0.346 0.000 0.926 259 F CB 1.114 40.242 39.000 0.213 0.000 1.154 259 F HN -0.052 nan 8.300 nan 0.000 0.453 260 I N 0.822 121.472 120.570 0.134 0.000 2.882 260 I HA 0.470 4.637 4.170 -0.005 0.000 0.286 260 I C -2.577 173.553 176.117 0.020 0.000 1.139 260 I CA -2.075 59.178 61.300 -0.079 0.000 1.379 260 I CB 0.527 38.036 38.000 -0.819 0.000 1.410 260 I HN 0.241 nan 8.210 nan 0.000 0.594 261 P HA 0.201 nan 4.420 nan 0.000 0.279 261 P C -0.743 176.600 177.300 0.072 0.000 1.239 261 P CA 0.032 63.205 63.100 0.121 0.000 0.789 261 P CB 1.241 33.025 31.700 0.140 0.000 0.933 262 D N 1.158 121.660 120.400 0.171 0.000 2.369 262 D HA 0.214 4.851 4.640 -0.005 0.000 0.231 262 D C 0.954 177.395 176.300 0.236 0.000 0.967 262 D CA 1.106 55.257 54.000 0.251 0.000 0.905 262 D CB 0.306 41.356 40.800 0.416 0.000 1.044 262 D HN 0.526 nan 8.370 nan 0.000 0.487 263 G N -1.203 107.742 108.800 0.243 0.000 2.474 263 G HA2 0.353 4.310 3.960 -0.005 0.000 0.234 263 G HA3 0.353 4.310 3.960 -0.005 0.000 0.234 263 G C -1.769 173.293 174.900 0.270 0.000 1.204 263 G CA -0.215 45.023 45.100 0.230 0.000 0.939 263 G HN 0.017 nan 8.290 nan 0.000 0.491 264 V N 1.138 121.207 119.914 0.259 0.000 2.409 264 V HA 0.692 4.808 4.120 -0.005 0.000 0.291 264 V C 0.766 176.891 176.094 0.051 0.000 1.020 264 V CA -0.008 62.379 62.300 0.144 0.000 0.848 264 V CB 1.084 33.010 31.823 0.171 0.000 0.990 264 V HN 1.197 nan 8.190 nan 0.000 0.430 265 G N 3.562 112.091 108.800 -0.452 0.000 2.353 265 G HA2 0.591 4.548 3.960 -0.005 0.000 0.284 265 G HA3 0.591 4.548 3.960 -0.005 0.000 0.284 265 G C -1.029 173.468 174.900 -0.672 0.000 1.172 265 G CA -0.102 44.570 45.100 -0.714 0.000 0.854 265 G HN 0.429 nan 8.290 nan 0.000 0.485 266 F N 0.950 120.629 119.950 -0.452 0.000 2.507 266 F HA 0.384 4.907 4.527 -0.006 0.000 0.327 266 F C 0.341 175.924 175.800 -0.361 0.000 1.068 266 F CA -0.871 56.836 58.000 -0.489 0.000 0.965 266 F CB 2.595 41.014 39.000 -0.968 0.000 1.192 266 F HN 0.177 nan 8.300 nan 0.000 0.476 267 V N 3.829 123.684 119.914 -0.099 0.000 2.339 267 V HA 0.084 4.201 4.120 -0.005 0.000 0.261 267 V C -0.622 175.492 176.094 0.034 0.000 1.058 267 V CA -0.551 61.736 62.300 -0.022 0.000 0.897 267 V CB -0.814 30.986 31.823 -0.039 0.000 1.052 267 V HN 0.496 nan 8.190 nan 0.000 0.480 268 Y N 3.245 123.625 120.300 0.133 0.000 2.335 268 Y HA 0.423 4.969 4.550 -0.005 0.000 0.331 268 Y C 0.383 176.430 175.900 0.245 0.000 1.094 268 Y CA -0.188 58.016 58.100 0.172 0.000 1.253 268 Y CB 1.341 39.857 38.460 0.095 0.000 1.203 268 Y HN 0.339 nan 8.280 nan 0.000 0.508 269 V N 4.164 124.295 119.914 0.361 0.000 2.407 269 V HA 0.153 4.270 4.120 -0.005 0.000 0.291 269 V C -0.254 175.900 176.094 0.101 0.000 1.018 269 V CA -1.396 61.016 62.300 0.187 0.000 0.842 269 V CB 1.421 33.275 31.823 0.053 0.000 0.996 269 V HN 0.692 nan 8.190 nan 0.000 0.426 270 N N 3.928 122.555 118.700 -0.123 0.000 2.427 270 N HA 0.042 4.779 4.740 -0.005 0.000 0.269 270 N C 0.882 176.283 175.510 -0.181 0.000 1.235 270 N CA 0.259 53.089 53.050 -0.367 0.000 0.934 270 N CB 0.684 38.676 38.487 -0.824 0.000 1.121 270 N HN 0.578 nan 8.380 nan 0.000 0.480 271 N N 0.996 119.651 118.700 -0.075 0.000 2.520 271 N HA -0.113 4.624 4.740 -0.005 0.000 0.185 271 N C 1.354 176.837 175.510 -0.045 0.000 1.068 271 N CA 1.118 54.159 53.050 -0.014 0.000 0.911 271 N CB 0.044 38.578 38.487 0.078 0.000 0.961 271 N HN 0.677 nan 8.380 nan 0.000 0.446 272 T N -2.850 111.646 114.554 -0.096 0.000 3.081 272 T HA 0.116 4.463 4.350 -0.005 0.000 0.255 272 T C 0.572 175.228 174.700 -0.072 0.000 1.113 272 T CA 0.169 62.218 62.100 -0.084 0.000 1.082 272 T CB 0.160 68.964 68.868 -0.106 0.000 0.939 272 T HN -0.227 nan 8.240 nan 0.000 0.506 273 K N 2.872 123.219 120.400 -0.087 0.000 2.205 273 K HA 0.416 4.733 4.320 -0.005 0.000 0.279 273 K C -2.823 173.791 176.600 0.023 0.000 1.027 273 K CA -3.104 53.162 56.287 -0.035 0.000 0.932 273 K CB 0.746 33.217 32.500 -0.049 0.000 1.032 273 K HN 0.125 nan 8.250 nan 0.000 0.466 274 P HA -0.068 nan 4.420 nan 0.000 0.264 274 P C 0.915 178.315 177.300 0.167 0.000 1.183 274 P CA 1.056 64.212 63.100 0.094 0.000 0.763 274 P CB 0.470 32.218 31.700 0.080 0.000 0.807 275 G N 2.494 111.388 108.800 0.157 0.000 3.329 275 G HA2 -0.344 3.612 3.960 -0.005 0.000 0.220 275 G HA3 -0.344 3.612 3.960 -0.005 0.000 0.220 275 G C 1.008 175.944 174.900 0.061 0.000 1.358 275 G CA 0.259 45.469 45.100 0.185 0.000 0.856 275 G HN 0.484 nan 8.290 nan 0.000 0.551 276 L N 2.438 123.639 121.223 -0.036 0.000 2.362 276 L HA 0.041 4.378 4.340 -0.005 0.000 0.219 276 L C 2.974 179.818 176.870 -0.043 0.000 1.134 276 L CA 1.844 56.602 54.840 -0.137 0.000 0.807 276 L CB -0.435 41.454 42.059 -0.284 0.000 0.927 276 L HN 0.615 nan 8.230 nan 0.000 0.447 277 S N -2.187 113.515 115.700 0.003 0.000 2.522 277 S HA -0.081 4.386 4.470 -0.005 0.000 0.227 277 S C 0.734 175.370 174.600 0.060 0.000 0.986 277 S CA -0.058 58.159 58.200 0.029 0.000 0.929 277 S CB -0.328 62.889 63.200 0.028 0.000 0.769 277 S HN 0.313 nan 8.310 nan 0.000 0.529 278 D N 2.666 123.112 120.400 0.076 0.000 2.295 278 D HA 0.325 4.962 4.640 -0.005 0.000 0.248 278 D C -1.817 174.537 176.300 0.089 0.000 1.154 278 D CA -2.490 51.575 54.000 0.108 0.000 0.857 278 D CB 1.662 42.575 40.800 0.188 0.000 1.117 278 D HN -0.038 nan 8.370 nan 0.000 0.468 279 P HA -0.139 nan 4.420 nan 0.000 0.217 279 P C 0.933 178.292 177.300 0.098 0.000 1.148 279 P CA 1.336 64.494 63.100 0.097 0.000 0.828 279 P CB 0.182 31.945 31.700 0.105 0.000 0.783 280 A N -0.611 122.276 122.820 0.112 0.000 1.902 280 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 280 A C 2.349 179.972 177.584 0.064 0.000 1.181 280 A CA 1.832 53.938 52.037 0.116 0.000 0.623 280 A CB -1.660 17.443 19.000 0.171 0.000 0.818 280 A HN 0.057 nan 8.150 nan 0.000 0.443 281 V N 0.103 120.022 119.914 0.009 0.000 2.358 281 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 281 V C 2.634 178.713 176.094 -0.025 0.000 1.047 281 V CA 2.190 64.437 62.300 -0.087 0.000 1.035 281 V CB -0.821 30.908 31.823 -0.157 0.000 0.658 281 V HN 0.529 nan 8.190 nan 0.000 0.452 282 R N 0.097 120.602 120.500 0.009 0.000 2.096 282 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 282 R C 2.394 178.731 176.300 0.062 0.000 1.127 282 R CA 1.376 57.490 56.100 0.024 0.000 0.968 282 R CB -0.341 29.979 30.300 0.033 0.000 0.861 282 R HN 0.498 nan 8.270 nan 0.000 0.440 283 K N 0.517 120.980 120.400 0.104 0.000 2.057 283 K HA -0.081 4.236 4.320 -0.005 0.000 0.207 283 K C 2.204 178.951 176.600 0.244 0.000 1.049 283 K CA 1.364 57.760 56.287 0.181 0.000 0.931 283 K CB -0.162 32.471 32.500 0.221 0.000 0.714 283 K HN 0.136 nan 8.250 nan 0.000 0.440 284 A N 1.451 124.369 122.820 0.164 0.000 1.902 284 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 284 A C 2.127 179.794 177.584 0.137 0.000 1.181 284 A CA 1.368 53.494 52.037 0.148 0.000 0.623 284 A CB -0.642 18.383 19.000 0.042 0.000 0.818 284 A HN 0.188 nan 8.150 nan 0.000 0.443 285 I N -0.181 120.431 120.570 0.070 0.000 2.208 285 I HA -0.313 3.854 4.170 -0.005 0.000 0.245 285 I C 2.966 179.106 176.117 0.037 0.000 1.097 285 I CA 1.073 62.394 61.300 0.036 0.000 1.363 285 I CB -0.342 37.655 38.000 -0.004 0.000 1.051 285 I HN 0.366 nan 8.210 nan 0.000 0.413 286 A N 0.081 122.927 122.820 0.044 0.000 1.940 286 A HA -0.251 4.066 4.320 -0.005 0.000 0.219 286 A C 2.084 179.673 177.584 0.009 0.000 1.176 286 A CA 1.682 53.712 52.037 -0.010 0.000 0.631 286 A CB -0.998 17.948 19.000 -0.089 0.000 0.814 286 A HN 0.461 nan 8.150 nan 0.000 0.446 287 Y N -0.851 119.504 120.300 0.091 0.000 2.516 287 Y HA 0.186 4.733 4.550 -0.005 0.000 0.291 287 Y C 2.475 178.475 175.900 0.168 0.000 1.131 287 Y CA 0.613 58.786 58.100 0.122 0.000 1.281 287 Y CB -0.013 38.486 38.460 0.066 0.000 1.013 287 Y HN 0.334 nan 8.280 nan 0.000 0.554 288 A N -0.459 122.512 122.820 0.253 0.000 2.267 288 A HA 0.214 4.531 4.320 -0.005 0.000 0.213 288 A C 0.666 178.332 177.584 0.137 0.000 1.192 288 A CA -0.183 52.017 52.037 0.271 0.000 0.851 288 A CB -0.579 18.509 19.000 0.148 0.000 0.881 288 A HN 0.242 nan 8.150 nan 0.000 0.494 289 I N 2.299 122.788 120.570 -0.135 0.000 2.452 289 I HA 0.136 4.303 4.170 -0.005 0.000 0.287 289 I C -2.025 173.615 176.117 -0.796 0.000 1.079 289 I CA -1.733 59.236 61.300 -0.551 0.000 1.387 289 I CB 1.199 38.650 38.000 -0.916 0.000 1.404 289 I HN 0.074 nan 8.210 nan 0.000 0.522 290 P HA 0.081 nan 4.420 nan 0.000 0.238 290 P C 0.082 177.044 177.300 -0.563 0.000 1.794 290 P CA -0.091 62.341 63.100 -1.113 0.000 1.088 290 P CB -0.076 31.009 31.700 -1.024 0.000 1.923 291 Y N 1.812 121.947 120.300 -0.275 0.000 2.053 291 Y HA -0.304 4.243 4.550 -0.005 0.000 0.277 291 Y C 2.290 178.100 175.900 -0.151 0.000 1.159 291 Y CA 2.093 60.086 58.100 -0.178 0.000 1.125 291 Y CB -1.316 37.070 38.460 -0.124 0.000 0.969 291 Y HN 0.263 nan 8.280 nan 0.000 0.492 292 N N -0.645 118.092 118.700 0.063 0.000 2.142 292 N HA -0.161 4.575 4.740 -0.005 0.000 0.186 292 N C 1.738 177.227 175.510 -0.035 0.000 1.023 292 N CA 1.016 54.083 53.050 0.027 0.000 0.852 292 N CB -0.056 38.462 38.487 0.053 0.000 0.998 292 N HN 0.258 nan 8.380 nan 0.000 0.424 293 E N 1.167 121.310 120.200 -0.096 0.000 2.072 293 E HA -0.167 4.179 4.350 -0.005 0.000 0.191 293 E C 2.120 178.643 176.600 -0.129 0.000 0.985 293 E CA 0.914 57.246 56.400 -0.113 0.000 0.801 293 E CB -0.219 29.394 29.700 -0.145 0.000 0.750 293 E HN 0.579 nan 8.360 nan 0.000 0.452 294 M N -0.811 118.684 119.600 -0.174 0.000 2.200 294 M HA -0.026 4.450 4.480 -0.005 0.000 0.265 294 M C 2.024 178.249 176.300 -0.126 0.000 1.066 294 M CA 1.410 56.606 55.300 -0.173 0.000 1.127 294 M CB -0.392 32.063 32.600 -0.241 0.000 1.379 294 M HN -0.046 nan 8.290 nan 0.000 0.420 295 L N 0.459 121.624 121.223 -0.097 0.000 2.201 295 L HA -0.081 4.256 4.340 -0.005 0.000 0.212 295 L C 2.430 179.338 176.870 0.065 0.000 1.105 295 L CA 1.190 56.029 54.840 -0.001 0.000 0.775 295 L CB -0.436 41.641 42.059 0.030 0.000 0.913 295 L HN 0.393 nan 8.230 nan 0.000 0.440 296 K N 0.016 120.408 120.400 -0.014 0.000 2.005 296 K HA -0.082 4.235 4.320 -0.005 0.000 0.206 296 K C 2.139 178.630 176.600 -0.183 0.000 1.044 296 K CA 1.020 57.269 56.287 -0.064 0.000 0.942 296 K CB 0.024 32.488 32.500 -0.061 0.000 0.727 296 K HN 0.136 nan 8.250 nan 0.000 0.439 297 K N 0.381 120.682 120.400 -0.165 0.000 2.031 297 K HA 0.002 4.319 4.320 -0.005 0.000 0.205 297 K C 2.195 178.693 176.600 -0.170 0.000 1.049 297 K CA 1.181 57.336 56.287 -0.220 0.000 0.939 297 K CB 0.004 32.421 32.500 -0.137 0.000 0.717 297 K HN 0.094 nan 8.250 nan 0.000 0.438 298 A N -0.177 122.612 122.820 -0.053 0.000 1.935 298 A HA -0.076 4.241 4.320 -0.005 0.000 0.214 298 A C 1.475 179.193 177.584 0.222 0.000 1.178 298 A CA 0.944 53.003 52.037 0.036 0.000 0.640 298 A CB -0.225 18.751 19.000 -0.041 0.000 0.825 298 A HN 0.303 nan 8.150 nan 0.000 0.447 299 Y N -2.336 118.003 120.300 0.065 0.000 2.467 299 Y HA 0.345 4.891 4.550 -0.005 0.000 0.250 299 Y C -0.202 175.904 175.900 0.343 0.000 1.155 299 Y CA -1.648 56.607 58.100 0.258 0.000 1.249 299 Y CB -0.164 38.360 38.460 0.106 0.000 1.146 299 Y HN 0.300 nan 8.280 nan 0.000 0.524 300 F N 0.024 119.985 119.950 0.018 0.000 3.100 300 F HA -0.298 4.226 4.527 -0.005 0.000 0.284 300 F C 1.566 177.211 175.800 -0.258 0.000 0.875 300 F CA 1.141 59.000 58.000 -0.234 0.000 1.039 300 F CB -1.274 37.363 39.000 -0.605 0.000 1.111 300 F HN 0.237 nan 8.300 nan 0.000 0.575 301 G N -1.652 107.215 108.800 0.112 0.000 2.187 301 G HA2 -0.405 3.551 3.960 -0.005 0.000 0.261 301 G HA3 -0.405 3.551 3.960 -0.005 0.000 0.261 301 G C 0.466 175.602 174.900 0.394 0.000 1.000 301 G CA 0.495 45.727 45.100 0.221 0.000 0.718 301 G HN 0.516 nan 8.290 nan 0.000 0.519 302 Y N 0.328 120.930 120.300 0.504 0.000 2.616 302 Y HA 0.382 4.929 4.550 -0.005 0.000 0.296 302 Y C 1.868 178.056 175.900 0.481 0.000 1.154 302 Y CA 0.290 58.693 58.100 0.504 0.000 1.325 302 Y CB 0.029 38.734 38.460 0.409 0.000 1.007 302 Y HN 0.606 nan 8.280 nan 0.000 0.542 303 G N -1.190 108.054 108.800 0.741 0.000 2.698 303 G HA2 0.499 4.456 3.960 -0.005 0.000 0.293 303 G HA3 0.499 4.456 3.960 -0.005 0.000 0.293 303 G C -1.115 174.082 174.900 0.494 0.000 1.437 303 G CA -0.538 44.966 45.100 0.673 0.000 0.852 303 G HN 0.059 nan 8.290 nan 0.000 0.499 304 S N -0.664 115.271 115.700 0.392 0.000 2.739 304 S HA 0.660 5.127 4.470 -0.005 0.000 0.306 304 S C -0.039 174.612 174.600 0.083 0.000 1.115 304 S CA -0.721 57.621 58.200 0.237 0.000 0.985 304 S CB 1.766 65.105 63.200 0.231 0.000 1.133 304 S HN 0.866 nan 8.310 nan 0.000 0.541 305 Q N 0.374 120.162 119.800 -0.019 0.000 2.337 305 Q HA 0.455 4.792 4.340 -0.005 0.000 0.270 305 Q C -0.069 175.647 176.000 -0.474 0.000 1.002 305 Q CA -0.472 55.219 55.803 -0.187 0.000 0.888 305 Q CB 0.493 29.092 28.738 -0.231 0.000 1.222 305 Q HN 0.869 nan 8.270 nan 0.000 0.400 306 A N 4.210 126.623 122.820 -0.678 0.000 2.371 306 A HA 0.101 4.418 4.320 -0.005 0.000 0.257 306 A C -0.478 176.838 177.584 -0.447 0.000 1.089 306 A CA -0.362 51.112 52.037 -0.939 0.000 0.794 306 A CB 0.346 18.874 19.000 -0.785 0.000 1.029 306 A HN 0.894 nan 8.150 nan 0.000 0.488 307 H N 3.357 122.295 119.070 -0.219 0.000 2.764 307 H HA 0.137 4.689 4.556 -0.005 0.000 0.341 307 H C -1.546 173.706 175.328 -0.126 0.000 1.072 307 H CA -1.200 54.788 56.048 -0.100 0.000 1.444 307 H CB 1.419 31.226 29.762 0.075 0.000 1.458 307 H HN 0.398 nan 8.280 nan 0.000 0.572 308 P HA -0.128 nan 4.420 nan 0.000 0.230 308 P C 1.209 178.657 177.300 0.247 0.000 1.158 308 P CA 0.860 63.839 63.100 -0.201 0.000 0.769 308 P CB 0.118 31.534 31.700 -0.473 0.000 0.807 309 S N -0.703 115.261 115.700 0.440 0.000 2.507 309 S HA -0.085 4.382 4.470 -0.005 0.000 0.235 309 S C 1.451 176.258 174.600 0.343 0.000 0.988 309 S CA 0.942 59.411 58.200 0.448 0.000 0.944 309 S CB -1.127 62.347 63.200 0.457 0.000 0.762 309 S HN 0.079 nan 8.310 nan 0.000 0.526 310 M N -1.602 118.147 119.600 0.247 0.000 2.961 310 M HA -0.148 4.329 4.480 -0.005 0.000 0.198 310 M C -0.492 175.887 176.300 0.130 0.000 0.610 310 M CA 0.355 55.759 55.300 0.172 0.000 0.755 310 M CB -2.004 30.733 32.600 0.228 0.000 2.707 310 M HN 0.227 nan 8.290 nan 0.000 0.299 311 V N 2.435 122.437 119.914 0.147 0.000 2.583 311 V HA 0.226 4.342 4.120 -0.005 0.000 0.287 311 V C 0.714 177.023 176.094 0.358 0.000 1.051 311 V CA -0.135 62.261 62.300 0.161 0.000 1.010 311 V CB 1.359 33.231 31.823 0.082 0.000 0.988 311 V HN 0.219 nan 8.190 nan 0.000 0.478 312 I N 5.010 125.835 120.570 0.426 0.000 2.260 312 I HA 0.121 4.288 4.170 -0.005 0.000 0.297 312 I C 0.780 177.046 176.117 0.249 0.000 1.143 312 I CA -0.186 61.194 61.300 0.134 0.000 1.271 312 I CB 0.334 38.303 38.000 -0.053 0.000 1.461 312 I HN 0.765 nan 8.210 nan 0.000 0.530 313 D N 6.159 126.680 120.400 0.200 0.000 2.324 313 D HA -0.062 4.575 4.640 -0.005 0.000 0.235 313 D C 1.415 177.763 176.300 0.079 0.000 1.095 313 D CA 0.175 54.310 54.000 0.224 0.000 0.871 313 D CB 0.119 41.072 40.800 0.255 0.000 0.906 313 D HN 0.489 nan 8.370 nan 0.000 0.522 314 L N -1.042 120.097 121.223 -0.140 0.000 2.265 314 L HA 0.009 4.346 4.340 -0.005 0.000 0.215 314 L C 0.271 176.829 176.870 -0.520 0.000 1.117 314 L CA 0.667 55.282 54.840 -0.375 0.000 0.782 314 L CB -0.383 41.281 42.059 -0.658 0.000 0.914 314 L HN -0.054 nan 8.230 nan 0.000 0.441 315 F N -0.633 119.295 119.950 -0.037 0.000 2.411 315 F HA 0.199 4.723 4.527 -0.005 0.000 0.352 315 F C 1.256 176.997 175.800 -0.098 0.000 1.123 315 F CA -0.757 57.156 58.000 -0.145 0.000 1.044 315 F CB 1.339 40.092 39.000 -0.412 0.000 1.135 315 F HN -0.262 nan 8.300 nan 0.000 0.461 316 E N 3.881 124.116 120.200 0.058 0.000 2.097 316 E HA -0.159 4.187 4.350 -0.005 0.000 0.196 316 E C -0.790 175.842 176.600 0.053 0.000 1.000 316 E CA 1.864 58.294 56.400 0.050 0.000 0.804 316 E CB -0.890 28.822 29.700 0.019 0.000 0.740 316 E HN 0.380 nan 8.360 nan 0.000 0.454 317 P HA -0.115 nan 4.420 nan 0.000 0.225 317 P C 0.308 177.687 177.300 0.130 0.000 1.148 317 P CA 0.961 64.059 63.100 -0.004 0.000 0.779 317 P CB -0.038 31.616 31.700 -0.076 0.000 0.780 318 Y N -0.195 120.231 120.300 0.210 0.000 2.517 318 Y HA 0.089 4.636 4.550 -0.006 0.000 0.281 318 Y C 1.920 177.951 175.900 0.219 0.000 1.125 318 Y CA -0.083 58.212 58.100 0.326 0.000 1.283 318 Y CB -0.820 37.879 38.460 0.397 0.000 1.042 318 Y HN -0.025 nan 8.280 nan 0.000 0.547 319 K N 0.681 121.259 120.400 0.296 0.000 2.209 319 K HA -0.226 4.091 4.320 -0.005 0.000 0.204 319 K C 1.990 178.732 176.600 0.236 0.000 1.048 319 K CA 1.472 57.935 56.287 0.292 0.000 0.940 319 K CB -0.181 32.490 32.500 0.284 0.000 0.729 319 K HN 0.558 nan 8.250 nan 0.000 0.451 320 Q N -0.196 119.631 119.800 0.046 0.000 2.291 320 Q HA -0.181 4.156 4.340 -0.005 0.000 0.206 320 Q C 0.734 176.765 176.000 0.052 0.000 0.976 320 Q CA 1.441 57.220 55.803 -0.040 0.000 0.875 320 Q CB -0.240 28.334 28.738 -0.273 0.000 0.927 320 Q HN 0.392 nan 8.270 nan 0.000 0.450 321 Y N 0.668 121.176 120.300 0.346 0.000 2.466 321 Y HA 0.361 4.908 4.550 -0.005 0.000 0.272 321 Y C 0.487 176.665 175.900 0.462 0.000 1.169 321 Y CA -0.534 57.818 58.100 0.421 0.000 1.285 321 Y CB 0.446 39.068 38.460 0.269 0.000 1.078 321 Y HN 0.031 nan 8.280 nan 0.000 0.523 322 I N 0.806 121.579 120.570 0.338 0.000 2.336 322 I HA 0.096 4.262 4.170 -0.005 0.000 0.292 322 I C -0.199 175.772 176.117 -0.244 0.000 0.991 322 I CA -0.724 60.534 61.300 -0.070 0.000 1.227 322 I CB 1.034 38.624 38.000 -0.683 0.000 1.366 322 I HN -0.113 nan 8.210 nan 0.000 0.466 323 D N 6.130 126.188 120.400 -0.570 0.000 2.470 323 D HA 0.030 4.667 4.640 -0.005 0.000 0.226 323 D C 0.633 176.780 176.300 -0.255 0.000 1.196 323 D CA 0.146 53.663 54.000 -0.805 0.000 0.979 323 D CB 0.321 40.446 40.800 -1.126 0.000 1.059 323 D HN 0.339 nan 8.370 nan 0.000 0.515 324 Y N 1.610 121.864 120.300 -0.076 0.000 2.242 324 Y HA -0.123 4.424 4.550 -0.005 0.000 0.291 324 Y C 2.160 178.085 175.900 0.042 0.000 1.137 324 Y CA 0.786 58.908 58.100 0.037 0.000 1.181 324 Y CB 0.258 38.739 38.460 0.035 0.000 0.989 324 Y HN 0.350 nan 8.280 nan 0.000 0.527 325 E N -0.066 120.218 120.200 0.139 0.000 2.077 325 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 325 E C 2.254 178.888 176.600 0.057 0.000 0.989 325 E CA 0.870 57.321 56.400 0.085 0.000 0.800 325 E CB -0.815 28.918 29.700 0.055 0.000 0.746 325 E HN 0.382 nan 8.360 nan 0.000 0.452 326 L N 0.963 122.203 121.223 0.029 0.000 2.012 326 L HA -0.134 4.202 4.340 -0.005 0.000 0.210 326 L C 2.192 179.106 176.870 0.075 0.000 1.073 326 L CA 2.318 57.190 54.840 0.054 0.000 0.748 326 L CB -0.841 41.257 42.059 0.066 0.000 0.891 326 L HN 0.069 nan 8.230 nan 0.000 0.431 327 A N -0.756 122.150 122.820 0.143 0.000 1.902 327 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 327 A C 2.338 179.961 177.584 0.066 0.000 1.181 327 A CA 1.967 54.058 52.037 0.090 0.000 0.623 327 A CB -0.529 18.624 19.000 0.256 0.000 0.818 327 A HN 0.525 nan 8.150 nan 0.000 0.443 328 K N -0.376 120.094 120.400 0.116 0.000 2.057 328 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 328 K C 2.230 178.844 176.600 0.023 0.000 1.049 328 K CA 1.611 57.955 56.287 0.095 0.000 0.931 328 K CB -0.156 32.410 32.500 0.110 0.000 0.714 328 K HN 0.526 nan 8.250 nan 0.000 0.440 329 K N 0.602 120.997 120.400 -0.007 0.000 2.057 329 K HA -0.124 4.193 4.320 -0.005 0.000 0.207 329 K C 1.796 178.323 176.600 -0.122 0.000 1.049 329 K CA 1.721 57.984 56.287 -0.041 0.000 0.931 329 K CB 0.042 32.526 32.500 -0.026 0.000 0.714 329 K HN 0.031 nan 8.250 nan 0.000 0.440 330 T N -0.056 114.340 114.554 -0.264 0.000 2.851 330 T HA -0.026 4.321 4.350 -0.005 0.000 0.262 330 T C 1.103 175.420 174.700 -0.639 0.000 1.043 330 T CA 1.143 62.900 62.100 -0.572 0.000 1.140 330 T CB -0.099 68.146 68.868 -1.039 0.000 0.872 330 T HN 0.166 nan 8.240 nan 0.000 0.446 331 F N 0.042 119.938 119.950 -0.091 0.000 2.720 331 F HA 0.444 4.968 4.527 -0.005 0.000 0.301 331 F C 1.937 177.736 175.800 -0.001 0.000 1.103 331 F CA -0.265 57.700 58.000 -0.058 0.000 1.291 331 F CB -0.191 38.685 39.000 -0.206 0.000 1.086 331 F HN 0.272 nan 8.300 nan 0.000 0.592 332 G N 1.018 109.884 108.800 0.111 0.000 2.162 332 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 332 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 332 G C 0.387 175.335 174.900 0.080 0.000 0.976 332 G CA 0.545 45.693 45.100 0.080 0.000 0.655 332 G HN 0.507 nan 8.290 nan 0.000 0.533 333 T N -3.370 111.240 114.554 0.094 0.000 2.936 333 T HA 0.662 5.009 4.350 -0.005 0.000 0.282 333 T C 0.790 175.535 174.700 0.075 0.000 1.003 333 T CA 0.580 62.722 62.100 0.069 0.000 1.005 333 T CB 2.162 71.055 68.868 0.043 0.000 1.097 333 T HN 0.439 nan 8.240 nan 0.000 0.532 334 E N 0.605 120.841 120.200 0.061 0.000 2.110 334 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 334 E C 1.342 177.997 176.600 0.093 0.000 0.988 334 E CA 1.912 58.348 56.400 0.059 0.000 0.804 334 E CB -0.760 28.962 29.700 0.037 0.000 0.745 334 E HN 0.916 nan 8.360 nan 0.000 0.458 335 D N -2.674 117.807 120.400 0.135 0.000 2.398 335 D HA 0.232 4.869 4.640 -0.005 0.000 0.210 335 D C 1.366 177.918 176.300 0.420 0.000 1.094 335 D CA 0.730 54.894 54.000 0.272 0.000 0.839 335 D CB 0.164 41.124 40.800 0.267 0.000 0.963 335 D HN 0.506 nan 8.370 nan 0.000 0.506 336 G N 0.765 109.697 108.800 0.220 0.000 2.143 336 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.249 336 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.249 336 G C 0.199 174.992 174.900 -0.178 0.000 0.981 336 G CA -0.164 45.024 45.100 0.147 0.000 0.665 336 G HN 0.409 nan 8.290 nan 0.000 0.528 337 R N -0.392 119.970 120.500 -0.229 0.000 2.641 337 R HA 0.472 4.809 4.340 -0.005 0.000 0.269 337 R C 0.936 176.897 176.300 -0.565 0.000 1.074 337 R CA -0.289 55.521 56.100 -0.484 0.000 1.133 337 R CB 0.575 30.677 30.300 -0.331 0.000 1.029 337 R HN 0.328 nan 8.270 nan 0.000 0.488 338 I N 4.913 124.955 120.570 -0.881 0.000 2.471 338 I HA 0.127 4.294 4.170 -0.005 0.000 0.286 338 I C -1.722 174.109 176.117 -0.476 0.000 1.079 338 I CA -1.935 58.822 61.300 -0.906 0.000 1.398 338 I CB 0.833 38.152 38.000 -1.136 0.000 1.403 338 I HN 0.294 nan 8.210 nan 0.000 0.530 339 P HA 0.043 nan 4.420 nan 0.000 0.278 339 P C -0.661 176.796 177.300 0.261 0.000 1.238 339 P CA -0.364 62.775 63.100 0.065 0.000 0.794 339 P CB 0.695 32.476 31.700 0.134 0.000 0.955 340 F N 3.050 123.118 119.950 0.195 0.000 2.502 340 F HA 0.323 4.847 4.527 -0.005 0.000 0.371 340 F C -0.215 175.681 175.800 0.159 0.000 1.083 340 F CA -0.103 58.009 58.000 0.186 0.000 1.174 340 F CB -0.293 38.782 39.000 0.125 0.000 1.096 340 F HN 0.163 nan 8.300 nan 0.000 0.545 341 D N 6.637 126.877 120.400 -0.268 0.000 2.318 341 D HA 0.118 4.755 4.640 -0.005 0.000 0.233 341 D C 0.377 176.514 176.300 -0.271 0.000 1.348 341 D CA -0.279 53.531 54.000 -0.317 0.000 0.983 341 D CB 0.375 41.153 40.800 -0.038 0.000 1.416 341 D HN 0.596 nan 8.370 nan 0.000 0.558 342 L N 1.526 122.499 121.223 -0.417 0.000 2.141 342 L HA -0.083 4.254 4.340 -0.005 0.000 0.209 342 L C 1.463 178.253 176.870 -0.133 0.000 1.094 342 L CA 0.800 55.526 54.840 -0.190 0.000 0.763 342 L CB -0.033 41.937 42.059 -0.148 0.000 0.908 342 L HN 0.328 nan 8.230 nan 0.000 0.437 343 D N -0.100 120.207 120.400 -0.154 0.000 2.104 343 D HA -0.242 4.395 4.640 -0.005 0.000 0.194 343 D C 2.053 178.267 176.300 -0.144 0.000 0.994 343 D CA 1.380 55.307 54.000 -0.121 0.000 0.830 343 D CB -0.084 40.650 40.800 -0.110 0.000 0.959 343 D HN 0.168 nan 8.370 nan 0.000 0.452 344 M N 0.915 120.387 119.600 -0.213 0.000 2.117 344 M HA -0.021 4.456 4.480 -0.005 0.000 0.262 344 M C 1.889 178.002 176.300 -0.311 0.000 1.065 344 M CA 1.296 56.386 55.300 -0.350 0.000 1.114 344 M CB -0.508 31.688 32.600 -0.673 0.000 1.361 344 M HN -0.020 nan 8.290 nan 0.000 0.408 345 A N 0.335 123.044 122.820 -0.185 0.000 1.883 345 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 345 A C 2.063 179.624 177.584 -0.039 0.000 1.186 345 A CA 2.084 54.094 52.037 -0.044 0.000 0.624 345 A CB -1.065 17.964 19.000 0.050 0.000 0.822 345 A HN 0.657 nan 8.150 nan 0.000 0.444 346 N N -0.250 118.423 118.700 -0.046 0.000 2.120 346 N HA -0.169 4.567 4.740 -0.005 0.000 0.188 346 N C 1.760 177.256 175.510 -0.023 0.000 1.024 346 N CA 1.613 54.649 53.050 -0.025 0.000 0.852 346 N CB -0.328 38.144 38.487 -0.025 0.000 1.003 346 N HN 0.687 nan 8.380 nan 0.000 0.424 347 K N 1.184 121.551 120.400 -0.055 0.000 2.032 347 K HA -0.062 4.254 4.320 -0.005 0.000 0.209 347 K C 2.108 178.693 176.600 -0.025 0.000 1.048 347 K CA 0.919 57.177 56.287 -0.048 0.000 0.927 347 K CB -0.129 32.320 32.500 -0.084 0.000 0.712 347 K HN 0.055 nan 8.250 nan 0.000 0.441 348 I N 1.205 121.751 120.570 -0.039 0.000 2.163 348 I HA -0.325 3.842 4.170 -0.005 0.000 0.243 348 I C 2.230 178.387 176.117 0.067 0.000 1.085 348 I CA 1.225 62.529 61.300 0.008 0.000 1.347 348 I CB -0.199 37.808 38.000 0.011 0.000 1.044 348 I HN 0.202 nan 8.210 nan 0.000 0.408 349 L N -0.028 121.231 121.223 0.061 0.000 2.056 349 L HA -0.224 4.113 4.340 -0.005 0.000 0.207 349 L C 2.221 179.206 176.870 0.193 0.000 1.078 349 L CA 1.207 56.125 54.840 0.131 0.000 0.749 349 L CB -0.748 41.335 42.059 0.041 0.000 0.901 349 L HN 0.241 nan 8.230 nan 0.000 0.433 350 D N 0.037 120.496 120.400 0.098 0.000 2.092 350 D HA -0.255 4.382 4.640 -0.005 0.000 0.193 350 D C 2.015 178.351 176.300 0.061 0.000 0.994 350 D CA 1.430 55.472 54.000 0.071 0.000 0.828 350 D CB -0.117 40.701 40.800 0.031 0.000 0.963 350 D HN 0.358 nan 8.370 nan 0.000 0.450 351 E N 0.288 120.519 120.200 0.051 0.000 2.118 351 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 351 E C 1.615 178.244 176.600 0.048 0.000 0.992 351 E CA 1.155 57.577 56.400 0.037 0.000 0.804 351 E CB -0.036 29.681 29.700 0.028 0.000 0.741 351 E HN 0.182 nan 8.360 nan 0.000 0.458 352 A N -0.258 122.624 122.820 0.102 0.000 2.235 352 A HA 0.226 4.543 4.320 -0.005 0.000 0.208 352 A C 1.611 179.165 177.584 -0.050 0.000 1.172 352 A CA 0.935 53.035 52.037 0.104 0.000 0.786 352 A CB -0.364 18.815 19.000 0.298 0.000 0.804 352 A HN 0.495 nan 8.150 nan 0.000 0.479 353 G N -2.327 106.450 108.800 -0.038 0.000 2.141 353 G HA2 -0.273 3.683 3.960 -0.005 0.000 0.242 353 G HA3 -0.273 3.683 3.960 -0.005 0.000 0.242 353 G C -0.146 174.632 174.900 -0.203 0.000 0.982 353 G CA 0.129 45.151 45.100 -0.130 0.000 0.662 353 G HN 0.422 nan 8.290 nan 0.000 0.527 354 Y N 1.267 121.575 120.300 0.014 0.000 2.436 354 Y HA 0.500 5.047 4.550 -0.005 0.000 0.343 354 Y C 1.040 176.947 175.900 0.011 0.000 1.008 354 Y CA 0.067 58.177 58.100 0.016 0.000 1.241 354 Y CB 0.842 39.318 38.460 0.026 0.000 1.153 354 Y HN 0.049 nan 8.280 nan 0.000 0.521 355 K N 4.008 124.478 120.400 0.116 0.000 2.244 355 K HA 0.347 4.664 4.320 -0.005 0.000 0.260 355 K C -0.586 176.058 176.600 0.073 0.000 0.951 355 K CA -1.071 55.260 56.287 0.072 0.000 0.826 355 K CB 1.755 34.272 32.500 0.029 0.000 1.108 355 K HN 0.484 nan 8.250 nan 0.000 0.433 356 K N 1.398 121.832 120.400 0.057 0.000 2.412 356 K HA 0.078 4.395 4.320 -0.005 0.000 0.281 356 K C 0.578 177.195 176.600 0.029 0.000 1.027 356 K CA -0.211 56.102 56.287 0.043 0.000 0.989 356 K CB 0.763 33.282 32.500 0.031 0.000 0.935 356 K HN 0.755 nan 8.250 nan 0.000 0.475 357 G N 2.999 111.814 108.800 0.024 0.000 2.525 357 G HA2 0.129 4.086 3.960 -0.005 0.000 0.287 357 G HA3 0.129 4.086 3.960 -0.005 0.000 0.287 357 G C -1.573 173.333 174.900 0.009 0.000 1.350 357 G CA -1.103 44.005 45.100 0.014 0.000 1.039 357 G HN 0.341 nan 8.290 nan 0.000 0.513 358 P HA -0.081 nan 4.420 nan 0.000 0.216 358 P C 1.155 178.456 177.300 0.001 0.000 1.150 358 P CA 1.583 64.684 63.100 0.002 0.000 0.843 358 P CB 0.092 31.792 31.700 -0.000 0.000 0.787 359 D N -1.920 118.480 120.400 -0.001 0.000 2.349 359 D HA 0.066 4.703 4.640 -0.005 0.000 0.224 359 D C 1.402 177.702 176.300 -0.000 0.000 1.029 359 D CA 0.716 54.715 54.000 -0.003 0.000 0.879 359 D CB -0.940 39.855 40.800 -0.008 0.000 0.906 359 D HN 0.264 nan 8.370 nan 0.000 0.528 360 G N -0.740 108.063 108.800 0.005 0.000 2.176 360 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.253 360 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.253 360 G C 0.123 175.030 174.900 0.012 0.000 0.979 360 G CA 0.222 45.328 45.100 0.009 0.000 0.641 360 G HN 0.396 nan 8.290 nan 0.000 0.530 361 V N 2.455 122.375 119.914 0.009 0.000 2.509 361 V HA 0.474 4.591 4.120 -0.005 0.000 0.284 361 V C 1.110 177.223 176.094 0.031 0.000 1.047 361 V CA -0.907 61.399 62.300 0.010 0.000 0.952 361 V CB 1.410 33.226 31.823 -0.012 0.000 0.988 361 V HN 0.346 nan 8.190 nan 0.000 0.469 362 R N 2.688 123.218 120.500 0.050 0.000 2.543 362 R HA 0.484 4.821 4.340 -0.005 0.000 0.277 362 R C -0.976 175.414 176.300 0.150 0.000 1.074 362 R CA -0.285 55.879 56.100 0.108 0.000 1.076 362 R CB 1.086 31.457 30.300 0.118 0.000 0.993 362 R HN 0.480 nan 8.270 nan 0.000 0.459 363 V N 1.684 121.703 119.914 0.174 0.000 2.531 363 V HA 0.354 4.471 4.120 -0.005 0.000 0.301 363 V C 0.736 176.906 176.094 0.126 0.000 1.034 363 V CA -0.847 61.542 62.300 0.148 0.000 0.865 363 V CB 1.902 33.760 31.823 0.059 0.000 0.995 363 V HN 0.970 nan 8.190 nan 0.000 0.424 364 G N 4.160 113.007 108.800 0.079 0.000 2.616 364 G HA2 0.418 4.375 3.960 -0.005 0.000 0.268 364 G HA3 0.418 4.375 3.960 -0.005 0.000 0.268 364 G C -1.307 173.446 174.900 -0.246 0.000 1.213 364 G CA -0.977 43.897 45.100 -0.377 0.000 0.926 364 G HN 0.581 nan 8.290 nan 0.000 0.523 365 P HA -0.014 nan 4.420 nan 0.000 0.234 365 P C 0.454 177.691 177.300 -0.105 0.000 1.167 365 P CA 0.932 63.930 63.100 -0.170 0.000 0.763 365 P CB 0.218 31.814 31.700 -0.173 0.000 0.835 366 D N -0.998 119.346 120.400 -0.095 0.000 2.342 366 D HA 0.079 4.716 4.640 -0.005 0.000 0.221 366 D C 0.966 177.251 176.300 -0.025 0.000 1.101 366 D CA -0.440 53.531 54.000 -0.048 0.000 0.837 366 D CB -0.935 39.845 40.800 -0.034 0.000 0.938 366 D HN -0.050 nan 8.370 nan 0.000 0.508 367 G N 0.498 109.285 108.800 -0.021 0.000 2.621 367 G HA2 0.258 4.215 3.960 -0.005 0.000 0.306 367 G HA3 0.258 4.215 3.960 -0.005 0.000 0.306 367 G C 0.096 175.005 174.900 0.016 0.000 0.893 367 G CA -0.390 44.702 45.100 -0.014 0.000 1.486 367 G HN 0.046 nan 8.290 nan 0.000 0.477 368 T N 2.390 116.968 114.554 0.040 0.000 2.853 368 T HA 0.101 4.448 4.350 -0.005 0.000 0.298 368 T C 0.695 175.462 174.700 0.112 0.000 0.978 368 T CA 0.277 62.423 62.100 0.077 0.000 1.152 368 T CB 0.963 69.902 68.868 0.118 0.000 0.914 368 T HN 0.524 nan 8.240 nan 0.000 0.539 369 K N 3.253 123.688 120.400 0.060 0.000 2.249 369 K HA 0.249 4.566 4.320 -0.005 0.000 0.280 369 K C 0.001 176.614 176.600 0.023 0.000 1.033 369 K CA -0.564 55.746 56.287 0.039 0.000 0.946 369 K CB 0.360 32.846 32.500 -0.023 0.000 1.005 369 K HN 0.537 nan 8.250 nan 0.000 0.469 370 L N 4.738 125.986 121.223 0.042 0.000 2.437 370 L HA 0.299 4.636 4.340 -0.005 0.000 0.243 370 L C 0.469 177.213 176.870 -0.209 0.000 1.346 370 L CA -0.211 54.667 54.840 0.063 0.000 1.233 370 L CB -0.486 41.626 42.059 0.088 0.000 1.436 370 L HN 0.945 nan 8.230 nan 0.000 0.416 371 G N 1.670 110.058 108.800 -0.687 0.000 2.352 371 G HA2 0.112 4.069 3.960 -0.005 0.000 0.302 371 G HA3 0.112 4.069 3.960 -0.005 0.000 0.302 371 G C -3.275 171.292 174.900 -0.555 0.000 1.370 371 G CA -0.883 43.664 45.100 -0.922 0.000 0.918 371 G HN 0.056 nan 8.290 nan 0.000 0.610 372 P HA 0.623 nan 4.420 nan 0.000 0.279 372 P C -1.519 175.536 177.300 -0.409 0.000 1.239 372 P CA -0.128 62.761 63.100 -0.352 0.000 0.789 372 P CB 0.773 32.376 31.700 -0.163 0.000 0.933 373 Y N -0.712 119.575 120.300 -0.021 0.000 2.576 373 Y HA 0.510 5.057 4.550 -0.005 0.000 0.346 373 Y C 0.958 176.846 175.900 -0.021 0.000 1.018 373 Y CA -0.713 57.375 58.100 -0.020 0.000 1.050 373 Y CB 1.658 40.109 38.460 -0.014 0.000 1.280 373 Y HN 0.327 nan 8.280 nan 0.000 0.474 374 T N -0.275 114.377 114.554 0.165 0.000 2.925 374 T HA 0.746 5.093 4.350 -0.005 0.000 0.285 374 T C -0.864 173.885 174.700 0.082 0.000 1.021 374 T CA -0.686 61.458 62.100 0.073 0.000 1.042 374 T CB 1.649 70.533 68.868 0.027 0.000 1.037 374 T HN 0.655 nan 8.240 nan 0.000 0.481 375 I N 1.571 122.163 120.570 0.036 0.000 2.433 375 I HA 0.648 4.815 4.170 -0.005 0.000 0.292 375 I C -0.618 175.521 176.117 0.037 0.000 1.001 375 I CA -0.348 60.988 61.300 0.060 0.000 1.119 375 I CB 1.728 39.761 38.000 0.054 0.000 1.289 375 I HN 0.818 nan 8.210 nan 0.000 0.438 376 S N 6.404 122.186 115.700 0.136 0.000 2.541 376 S HA 0.832 5.299 4.470 -0.005 0.000 0.280 376 S C -1.110 173.683 174.600 0.322 0.000 1.112 376 S CA -0.465 57.853 58.200 0.197 0.000 0.925 376 S CB 1.588 64.918 63.200 0.216 0.000 1.067 376 S HN 0.635 nan 8.310 nan 0.000 0.479 377 V N 1.283 121.304 119.914 0.179 0.000 3.181 377 V HA 0.799 4.916 4.120 -0.005 0.000 0.308 377 V C -3.120 172.572 176.094 -0.669 0.000 1.214 377 V CA -2.798 59.241 62.300 -0.434 0.000 1.053 377 V CB 1.120 32.944 31.823 0.003 0.000 1.069 377 V HN 0.637 nan 8.190 nan 0.000 0.441 378 P HA 0.154 nan 4.420 nan 0.000 0.268 378 P C -0.923 176.018 177.300 -0.599 0.000 1.204 378 P CA 0.273 62.755 63.100 -1.031 0.000 0.768 378 P CB -0.051 30.518 31.700 -1.886 0.000 0.842 379 Y N 2.818 122.936 120.300 -0.303 0.000 2.811 379 Y HA 0.183 4.730 4.550 -0.006 0.000 0.334 379 Y C 1.734 177.500 175.900 -0.225 0.000 1.247 379 Y CA 2.202 60.202 58.100 -0.165 0.000 1.526 379 Y CB -0.226 38.233 38.460 -0.001 0.000 1.284 379 Y HN 0.803 nan 8.280 nan 0.000 0.586 380 G N 3.472 111.780 108.800 -0.819 0.000 2.241 380 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.244 380 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.244 380 G C -0.276 174.410 174.900 -0.357 0.000 0.998 380 G CA 0.013 44.819 45.100 -0.490 0.000 0.621 380 G HN 0.624 nan 8.290 nan 0.000 0.519 381 W N 3.306 124.148 121.300 -0.764 0.000 1.664 381 W HA 0.511 5.167 4.660 -0.005 0.000 0.428 381 W C 1.834 178.012 176.519 -0.569 0.000 0.726 381 W CA -0.000 56.900 57.345 -0.741 0.000 1.774 381 W CB -0.742 28.241 29.460 -0.796 0.000 1.801 381 W HN 0.331 nan 8.180 nan 0.000 0.243 382 T N -2.633 111.733 114.554 -0.313 0.000 2.833 382 T HA -0.278 4.069 4.350 -0.005 0.000 0.269 382 T C 1.452 175.964 174.700 -0.312 0.000 1.054 382 T CA 1.857 63.777 62.100 -0.299 0.000 1.135 382 T CB -0.063 68.705 68.868 -0.166 0.000 0.869 382 T HN 0.301 nan 8.240 nan 0.000 0.466 383 D N 0.509 120.589 120.400 -0.532 0.000 2.084 383 D HA -0.164 4.473 4.640 -0.005 0.000 0.194 383 D C 1.752 178.030 176.300 -0.037 0.000 0.990 383 D CA 0.929 54.611 54.000 -0.530 0.000 0.826 383 D CB -0.949 39.161 40.800 -1.150 0.000 0.971 383 D HN 0.478 nan 8.370 nan 0.000 0.453 384 W N 0.900 122.075 121.300 -0.209 0.000 2.402 384 W HA 0.154 4.811 4.660 -0.005 0.000 0.286 384 W C 2.714 179.141 176.519 -0.153 0.000 1.221 384 W CA 0.245 57.532 57.345 -0.097 0.000 1.257 384 W CB -0.815 28.679 29.460 0.057 0.000 1.120 384 W HN 0.006 nan 8.180 nan 0.000 0.551 385 M N -0.833 118.700 119.600 -0.113 0.000 2.117 385 M HA -0.263 4.214 4.480 -0.005 0.000 0.262 385 M C 2.330 178.554 176.300 -0.127 0.000 1.065 385 M CA 1.860 56.896 55.300 -0.440 0.000 1.114 385 M CB -0.729 31.295 32.600 -0.960 0.000 1.361 385 M HN -0.065 nan 8.290 nan 0.000 0.408 386 M N 0.055 119.586 119.600 -0.114 0.000 2.132 386 M HA -0.216 4.261 4.480 -0.005 0.000 0.263 386 M C 2.176 178.452 176.300 -0.040 0.000 1.065 386 M CA 1.666 56.934 55.300 -0.055 0.000 1.122 386 M CB -0.024 32.538 32.600 -0.062 0.000 1.365 386 M HN 0.245 nan 8.290 nan 0.000 0.411 387 M N -0.640 118.922 119.600 -0.063 0.000 2.082 387 M HA -0.302 4.175 4.480 -0.005 0.000 0.258 387 M C 2.322 178.587 176.300 -0.059 0.000 1.069 387 M CA 1.719 56.952 55.300 -0.112 0.000 1.102 387 M CB -0.842 31.639 32.600 -0.198 0.000 1.336 387 M HN 0.473 nan 8.290 nan 0.000 0.404 388 C N 0.459 119.779 119.300 0.032 0.000 2.413 388 C HA -0.129 4.328 4.460 -0.005 0.000 0.276 388 C C 2.652 177.694 174.990 0.087 0.000 1.248 388 C CA 0.841 59.919 59.018 0.101 0.000 1.742 388 C CB -1.049 26.865 27.740 0.290 0.000 2.017 388 C HN 0.519 nan 8.230 nan 0.000 0.481 389 E N 0.380 120.650 120.200 0.117 0.000 2.077 389 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 389 E C 2.099 178.705 176.600 0.011 0.000 0.989 389 E CA 1.250 57.699 56.400 0.082 0.000 0.800 389 E CB -0.416 29.342 29.700 0.097 0.000 0.746 389 E HN 0.698 nan 8.360 nan 0.000 0.452 390 M N 0.056 119.638 119.600 -0.030 0.000 2.132 390 M HA -0.086 4.390 4.480 -0.005 0.000 0.263 390 M C 2.426 178.667 176.300 -0.099 0.000 1.065 390 M CA 1.167 56.419 55.300 -0.079 0.000 1.122 390 M CB -0.274 32.248 32.600 -0.129 0.000 1.365 390 M HN 0.028 nan 8.290 nan 0.000 0.411 391 I N 0.236 120.744 120.570 -0.102 0.000 2.179 391 I HA -0.248 3.918 4.170 -0.005 0.000 0.242 391 I C 2.757 178.848 176.117 -0.043 0.000 1.088 391 I CA 1.272 62.510 61.300 -0.103 0.000 1.357 391 I CB -0.597 37.339 38.000 -0.107 0.000 1.051 391 I HN 0.247 nan 8.210 nan 0.000 0.409 392 A N 0.781 123.592 122.820 -0.015 0.000 1.908 392 A HA -0.295 4.021 4.320 -0.005 0.000 0.218 392 A C 2.265 179.854 177.584 0.009 0.000 1.181 392 A CA 2.226 54.267 52.037 0.006 0.000 0.627 392 A CB -0.521 18.487 19.000 0.012 0.000 0.818 392 A HN 0.290 nan 8.150 nan 0.000 0.445 393 K N 0.443 120.845 120.400 0.003 0.000 2.032 393 K HA -0.157 4.160 4.320 -0.005 0.000 0.209 393 K C 1.634 178.246 176.600 0.020 0.000 1.048 393 K CA 2.075 58.367 56.287 0.009 0.000 0.927 393 K CB -0.398 32.104 32.500 0.003 0.000 0.712 393 K HN 0.441 nan 8.250 nan 0.000 0.441 394 N N 0.315 119.025 118.700 0.017 0.000 2.188 394 N HA -0.087 4.650 4.740 -0.005 0.000 0.184 394 N C 1.662 177.205 175.510 0.054 0.000 1.018 394 N CA 1.254 54.338 53.050 0.056 0.000 0.858 394 N CB -0.162 38.369 38.487 0.073 0.000 0.989 394 N HN 0.200 nan 8.380 nan 0.000 0.426 395 L N 0.544 121.787 121.223 0.034 0.000 2.056 395 L HA -0.050 4.287 4.340 -0.005 0.000 0.207 395 L C 2.321 179.213 176.870 0.037 0.000 1.078 395 L CA 0.918 55.780 54.840 0.036 0.000 0.749 395 L CB -0.266 41.812 42.059 0.032 0.000 0.901 395 L HN 0.121 nan 8.230 nan 0.000 0.433 396 R N 0.044 120.564 120.500 0.033 0.000 2.105 396 R HA -0.155 4.182 4.340 -0.005 0.000 0.239 396 R C 2.606 178.921 176.300 0.026 0.000 1.135 396 R CA 1.678 57.794 56.100 0.027 0.000 0.967 396 R CB -0.450 29.862 30.300 0.020 0.000 0.861 396 R HN 0.478 nan 8.270 nan 0.000 0.442 397 S N 1.391 117.109 115.700 0.031 0.000 2.402 397 S HA -0.102 4.365 4.470 -0.005 0.000 0.229 397 S C 1.951 176.568 174.600 0.027 0.000 1.021 397 S CA 1.127 59.346 58.200 0.031 0.000 0.974 397 S CB -0.431 62.794 63.200 0.042 0.000 0.800 397 S HN 0.539 nan 8.310 nan 0.000 0.484 398 I N -2.391 118.196 120.570 0.029 0.000 3.793 398 I HA 0.526 4.693 4.170 -0.005 0.000 0.315 398 I C 1.274 177.401 176.117 0.017 0.000 1.275 398 I CA 0.223 61.535 61.300 0.021 0.000 1.214 398 I CB -0.533 37.480 38.000 0.021 0.000 1.018 398 I HN 0.401 nan 8.210 nan 0.000 0.439 399 G N 2.355 111.167 108.800 0.020 0.000 2.130 399 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 399 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 399 G C -0.154 174.758 174.900 0.020 0.000 0.999 399 G CA -0.058 45.054 45.100 0.019 0.000 0.686 399 G HN 0.460 nan 8.290 nan 0.000 0.515 400 I N 1.173 121.762 120.570 0.031 0.000 2.328 400 I HA 0.248 4.415 4.170 -0.005 0.000 0.287 400 I C -0.254 175.909 176.117 0.077 0.000 1.012 400 I CA -0.759 60.584 61.300 0.071 0.000 1.195 400 I CB 1.499 39.548 38.000 0.081 0.000 1.350 400 I HN 0.062 nan 8.210 nan 0.000 0.464 401 D N 7.403 127.828 120.400 0.043 0.000 2.416 401 D HA 0.221 4.858 4.640 -0.005 0.000 0.240 401 D C -0.781 175.548 176.300 0.048 0.000 1.250 401 D CA 0.109 54.110 54.000 0.002 0.000 0.967 401 D CB 0.490 41.247 40.800 -0.072 0.000 1.059 401 D HN 0.092 nan 8.370 nan 0.000 0.512 402 V N 4.440 124.400 119.914 0.077 0.000 2.487 402 V HA 0.430 4.547 4.120 -0.005 0.000 0.298 402 V C 0.226 176.341 176.094 0.034 0.000 1.028 402 V CA -0.829 61.529 62.300 0.096 0.000 0.860 402 V CB 1.838 33.722 31.823 0.102 0.000 0.991 402 V HN 0.306 nan 8.190 nan 0.000 0.427 403 K N 1.835 122.243 120.400 0.013 0.000 2.328 403 K HA 0.652 4.969 4.320 -0.005 0.000 0.246 403 K C -0.082 176.469 176.600 -0.081 0.000 0.955 403 K CA -0.715 55.554 56.287 -0.030 0.000 0.817 403 K CB 2.319 34.796 32.500 -0.038 0.000 1.208 403 K HN 0.826 nan 8.250 nan 0.000 0.432 404 T N -1.263 113.200 114.554 -0.152 0.000 2.899 404 T HA 0.253 4.600 4.350 -0.005 0.000 0.295 404 T C -0.239 174.143 174.700 -0.530 0.000 1.033 404 T CA -0.566 61.312 62.100 -0.370 0.000 1.084 404 T CB 1.148 69.742 68.868 -0.458 0.000 0.979 404 T HN 0.652 nan 8.240 nan 0.000 0.532 405 E N 1.324 121.093 120.200 -0.720 0.000 2.291 405 E HA 0.430 4.777 4.350 -0.005 0.000 0.276 405 E C -1.901 174.376 176.600 -0.539 0.000 0.896 405 E CA -0.838 55.251 56.400 -0.518 0.000 0.774 405 E CB 1.137 30.722 29.700 -0.192 0.000 1.227 405 E HN 0.626 nan 8.360 nan 0.000 0.413 406 F N 5.379 125.369 119.950 0.067 0.000 2.453 406 F HA 0.363 4.887 4.527 -0.005 0.000 0.358 406 F C -2.114 173.744 175.800 0.097 0.000 1.129 406 F CA -2.007 56.030 58.000 0.061 0.000 1.200 406 F CB 0.767 39.818 39.000 0.085 0.000 1.431 406 F HN 0.206 nan 8.300 nan 0.000 0.503 407 P HA 0.148 nan 4.420 nan 0.000 0.282 407 P C -0.459 176.918 177.300 0.129 0.000 1.287 407 P CA -0.431 62.745 63.100 0.126 0.000 0.792 407 P CB 1.138 32.891 31.700 0.089 0.000 1.163 408 D N -1.035 119.426 120.400 0.102 0.000 2.449 408 D HA -0.098 4.538 4.640 -0.005 0.000 0.236 408 D C 1.083 177.475 176.300 0.154 0.000 1.149 408 D CA -0.060 54.026 54.000 0.142 0.000 0.878 408 D CB 0.039 40.919 40.800 0.133 0.000 1.198 408 D HN 0.271 nan 8.370 nan 0.000 0.446 409 F N 2.614 122.590 119.950 0.042 0.000 2.085 409 F HA -0.326 4.198 4.527 -0.005 0.000 0.299 409 F C 2.442 178.361 175.800 0.198 0.000 1.096 409 F CA 2.421 60.451 58.000 0.050 0.000 1.227 409 F CB -0.603 38.469 39.000 0.120 0.000 0.983 409 F HN 0.500 nan 8.300 nan 0.000 0.482 410 S N -0.532 115.322 115.700 0.257 0.000 2.382 410 S HA -0.170 4.297 4.470 -0.005 0.000 0.228 410 S C 1.987 176.585 174.600 -0.002 0.000 1.027 410 S CA 1.477 59.768 58.200 0.151 0.000 0.991 410 S CB -1.262 62.065 63.200 0.211 0.000 0.823 410 S HN 0.239 nan 8.310 nan 0.000 0.469 411 V N 0.257 120.183 119.914 0.020 0.000 2.323 411 V HA -0.083 4.034 4.120 -0.005 0.000 0.244 411 V C 2.177 178.228 176.094 -0.071 0.000 1.041 411 V CA 1.704 63.996 62.300 -0.014 0.000 1.025 411 V CB -1.145 30.692 31.823 0.023 0.000 0.656 411 V HN 0.736 nan 8.190 nan 0.000 0.451 412 W N 1.324 122.466 121.300 -0.263 0.000 2.318 412 W HA -0.271 4.386 4.660 -0.006 0.000 0.313 412 W C 2.441 178.665 176.519 -0.491 0.000 1.221 412 W CA 2.444 59.574 57.345 -0.358 0.000 1.266 412 W CB -0.398 28.813 29.460 -0.415 0.000 1.150 412 W HN 0.191 nan 8.180 nan 0.000 0.496 413 A N -0.264 122.215 122.820 -0.568 0.000 1.933 413 A HA -0.238 4.078 4.320 -0.005 0.000 0.218 413 A C 1.672 178.849 177.584 -0.679 0.000 1.175 413 A CA 2.218 53.779 52.037 -0.794 0.000 0.628 413 A CB -1.311 17.414 19.000 -0.459 0.000 0.814 413 A HN 0.464 nan 8.150 nan 0.000 0.444 414 D N -0.736 119.427 120.400 -0.395 0.000 2.104 414 D HA -0.173 4.463 4.640 -0.005 0.000 0.194 414 D C 2.149 178.231 176.300 -0.363 0.000 0.994 414 D CA 1.569 55.392 54.000 -0.295 0.000 0.830 414 D CB -0.079 40.633 40.800 -0.147 0.000 0.959 414 D HN 0.445 nan 8.370 nan 0.000 0.452 415 R N -0.516 119.755 120.500 -0.382 0.000 2.115 415 R HA -0.019 4.318 4.340 -0.005 0.000 0.230 415 R C 2.407 178.470 176.300 -0.395 0.000 1.111 415 R CA 1.154 57.069 56.100 -0.309 0.000 0.976 415 R CB -0.330 29.836 30.300 -0.222 0.000 0.870 415 R HN 0.366 nan 8.270 nan 0.000 0.445 416 M N 0.838 119.920 119.600 -0.864 0.000 2.064 416 M HA -0.161 4.316 4.480 -0.005 0.000 0.260 416 M C 2.157 177.893 176.300 -0.941 0.000 1.073 416 M CA 2.345 56.921 55.300 -1.206 0.000 1.124 416 M CB -0.223 31.153 32.600 -2.041 0.000 1.326 416 M HN 0.192 nan 8.290 nan 0.000 0.410 417 T N -1.593 112.359 114.554 -1.004 0.000 2.788 417 T HA -0.114 4.233 4.350 -0.005 0.000 0.268 417 T C 1.602 176.097 174.700 -0.343 0.000 1.044 417 T CA 1.443 63.098 62.100 -0.742 0.000 1.139 417 T CB -0.502 67.749 68.868 -1.028 0.000 0.867 417 T HN 0.492 nan 8.240 nan 0.000 0.454 418 K N 0.908 121.130 120.400 -0.297 0.000 2.487 418 K HA 0.299 4.616 4.320 -0.005 0.000 0.192 418 K C 1.409 177.939 176.600 -0.116 0.000 1.027 418 K CA 0.300 56.487 56.287 -0.166 0.000 1.054 418 K CB -0.116 32.295 32.500 -0.147 0.000 0.824 418 K HN 0.543 nan 8.250 nan 0.000 0.510 419 G N 2.391 111.145 108.800 -0.077 0.000 2.249 419 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.273 419 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.273 419 G C 0.694 175.470 174.900 -0.207 0.000 1.036 419 G CA 0.930 45.983 45.100 -0.077 0.000 0.824 419 G HN 0.439 nan 8.290 nan 0.000 0.504 420 T N -2.099 112.382 114.554 -0.123 0.000 3.081 420 T HA 0.440 4.787 4.350 -0.005 0.000 0.250 420 T C 1.227 175.853 174.700 -0.123 0.000 1.100 420 T CA 0.468 62.487 62.100 -0.136 0.000 1.038 420 T CB -0.102 68.712 68.868 -0.091 0.000 0.962 420 T HN 1.227 nan 8.240 nan 0.000 0.516 421 F N 1.754 121.596 119.950 -0.181 0.000 2.480 421 F HA 0.492 5.016 4.527 -0.005 0.000 0.319 421 F C 0.661 176.405 175.800 -0.093 0.000 1.230 421 F CA -0.929 56.981 58.000 -0.151 0.000 1.285 421 F CB 0.338 39.203 39.000 -0.224 0.000 1.208 421 F HN -0.236 nan 8.300 nan 0.000 0.579 422 D N 0.582 121.007 120.400 0.041 0.000 2.805 422 D HA 0.205 4.842 4.640 -0.005 0.000 0.271 422 D C -0.052 176.301 176.300 0.089 0.000 1.166 422 D CA 0.985 54.943 54.000 -0.070 0.000 1.004 422 D CB 0.019 40.837 40.800 0.030 0.000 1.136 422 D HN 0.284 nan 8.370 nan 0.000 0.444 423 L N 0.742 122.106 121.223 0.236 0.000 2.370 423 L HA 0.512 4.848 4.340 -0.005 0.000 0.266 423 L C -0.167 176.855 176.870 0.255 0.000 1.002 423 L CA -0.771 54.232 54.840 0.273 0.000 0.818 423 L CB 2.431 44.551 42.059 0.102 0.000 1.325 423 L HN 0.071 nan 8.230 nan 0.000 0.418 424 I N -1.272 119.389 120.570 0.152 0.000 3.095 424 I HA 0.633 4.800 4.170 -0.005 0.000 0.310 424 I C -1.189 174.994 176.117 0.110 0.000 1.196 424 I CA -0.930 60.421 61.300 0.085 0.000 0.985 424 I CB 2.355 40.252 38.000 -0.170 0.000 1.250 424 I HN 0.339 nan 8.210 nan 0.000 0.446 425 I N 2.267 122.899 120.570 0.102 0.000 2.359 425 I HA 0.556 4.723 4.170 -0.005 0.000 0.294 425 I C 0.147 176.294 176.117 0.051 0.000 0.987 425 I CA -0.070 61.183 61.300 -0.080 0.000 1.225 425 I CB 1.691 39.426 38.000 -0.442 0.000 1.366 425 I HN 0.704 nan 8.210 nan 0.000 0.466 426 S N 4.407 120.201 115.700 0.157 0.000 2.688 426 S HA 0.536 5.002 4.470 -0.005 0.000 0.275 426 S C -1.345 173.604 174.600 0.581 0.000 1.175 426 S CA -0.753 57.700 58.200 0.422 0.000 0.818 426 S CB 0.953 64.199 63.200 0.077 0.000 1.157 426 S HN 0.548 nan 8.310 nan 0.000 0.482 427 W N 1.470 123.256 121.300 0.810 0.000 2.030 427 W HA 0.781 5.439 4.660 -0.004 0.000 0.412 427 W C 0.663 177.564 176.519 0.636 0.000 1.715 427 W CA 0.300 58.022 57.345 0.630 0.000 1.895 427 W CB -0.464 29.319 29.460 0.538 0.000 1.381 427 W HN 0.775 nan 8.180 nan 0.000 0.717 428 S N -0.209 115.872 115.700 0.635 0.000 3.962 428 S HA 0.636 5.102 4.470 -0.005 0.000 0.175 428 S C 0.014 174.529 174.600 -0.142 0.000 1.091 428 S CA 0.210 58.525 58.200 0.192 0.000 1.174 428 S CB -0.164 63.220 63.200 0.306 0.000 1.845 428 S HN 1.376 nan 8.310 nan 0.000 0.835 429 V N -1.211 118.696 119.914 -0.012 0.000 3.156 429 V HA 0.991 5.108 4.120 -0.005 0.000 0.310 429 V C 0.127 176.272 176.094 0.085 0.000 1.234 429 V CA -0.158 62.126 62.300 -0.028 0.000 1.065 429 V CB 1.048 32.815 31.823 -0.094 0.000 1.088 429 V HN 1.195 nan 8.190 nan 0.000 0.451 430 G N -0.835 107.998 108.800 0.055 0.000 3.211 430 G HA2 0.783 4.740 3.960 -0.005 0.000 0.262 430 G HA3 0.783 4.740 3.960 -0.005 0.000 0.262 430 G C -3.192 171.619 174.900 -0.149 0.000 1.352 430 G CA -1.866 43.245 45.100 0.018 0.000 1.004 430 G HN 0.697 nan 8.290 nan 0.000 0.559 431 P HA 0.327 nan 4.420 nan 0.000 0.266 431 P C -0.338 176.917 177.300 -0.076 0.000 1.195 431 P CA 0.349 63.305 63.100 -0.239 0.000 0.768 431 P CB 1.373 32.920 31.700 -0.255 0.000 0.838 432 S N 1.226 116.908 115.700 -0.029 0.000 2.615 432 S HA 0.330 4.797 4.470 -0.005 0.000 0.268 432 S C 0.410 174.997 174.600 -0.021 0.000 1.146 432 S CA -0.622 57.589 58.200 0.018 0.000 0.818 432 S CB -0.061 63.077 63.200 -0.104 0.000 1.111 432 S HN 0.345 nan 8.310 nan 0.000 0.465 433 F N 1.956 121.803 119.950 -0.173 0.000 2.250 433 F HA 0.084 4.608 4.527 -0.005 0.000 0.301 433 F C 1.319 176.921 175.800 -0.330 0.000 1.077 433 F CA 1.825 59.745 58.000 -0.132 0.000 1.348 433 F CB -0.300 38.633 39.000 -0.112 0.000 1.040 433 F HN 0.527 nan 8.300 nan 0.000 0.509 434 D N -1.122 118.413 120.400 -1.441 0.000 2.424 434 D HA 0.041 4.678 4.640 -0.005 0.000 0.220 434 D C -0.090 175.889 176.300 -0.535 0.000 1.150 434 D CA -0.315 52.841 54.000 -1.406 0.000 0.831 434 D CB -1.471 38.400 40.800 -1.548 0.000 0.981 434 D HN 0.466 nan 8.370 nan 0.000 0.500 435 H N 1.839 120.592 119.070 -0.529 0.000 2.652 435 H HA 0.206 4.759 4.556 -0.005 0.000 0.349 435 H C -1.546 173.366 175.328 -0.694 0.000 1.099 435 H CA -1.094 54.605 56.048 -0.581 0.000 1.417 435 H CB 1.522 30.836 29.762 -0.746 0.000 1.457 435 H HN -0.176 nan 8.280 nan 0.000 0.568 436 P HA -0.050 nan 4.420 nan 0.000 0.257 436 P C 1.139 177.790 177.300 -1.081 0.000 1.281 436 P CA 0.152 62.226 63.100 -1.710 0.000 0.826 436 P CB -0.193 30.451 31.700 -1.760 0.000 1.237 437 F N 3.903 123.498 119.950 -0.593 0.000 2.120 437 F HA -0.299 4.225 4.527 -0.005 0.000 0.300 437 F C 1.964 177.690 175.800 -0.124 0.000 1.095 437 F CA 2.267 60.227 58.000 -0.068 0.000 1.249 437 F CB -0.640 38.519 39.000 0.266 0.000 0.995 437 F HN -0.055 nan 8.300 nan 0.000 0.480 438 N N 1.282 119.936 118.700 -0.077 0.000 2.149 438 N HA -0.276 4.461 4.740 -0.005 0.000 0.188 438 N C 1.898 177.343 175.510 -0.109 0.000 1.019 438 N CA 2.257 55.278 53.050 -0.049 0.000 0.857 438 N CB -1.299 37.167 38.487 -0.035 0.000 0.997 438 N HN 0.582 nan 8.380 nan 0.000 0.426 439 I N -0.923 119.508 120.570 -0.232 0.000 2.406 439 I HA -0.174 3.993 4.170 -0.005 0.000 0.249 439 I C 1.543 177.598 176.117 -0.103 0.000 1.122 439 I CA 0.744 61.964 61.300 -0.132 0.000 1.431 439 I CB -0.051 37.875 38.000 -0.124 0.000 1.087 439 I HN -0.129 nan 8.210 nan 0.000 0.424 440 Y N 0.554 120.748 120.300 -0.175 0.000 2.200 440 Y HA -0.204 4.343 4.550 -0.005 0.000 0.290 440 Y C 2.648 178.420 175.900 -0.212 0.000 1.137 440 Y CA 1.211 59.202 58.100 -0.182 0.000 1.163 440 Y CB -1.097 37.234 38.460 -0.214 0.000 0.988 440 Y HN 0.151 nan 8.280 nan 0.000 0.518 441 R N 0.163 120.524 120.500 -0.232 0.000 2.073 441 R HA -0.181 4.156 4.340 -0.005 0.000 0.234 441 R C 2.104 178.394 176.300 -0.016 0.000 1.134 441 R CA 1.598 57.586 56.100 -0.188 0.000 0.952 441 R CB -1.352 28.767 30.300 -0.303 0.000 0.850 441 R HN 0.278 nan 8.270 nan 0.000 0.433 442 F N -0.391 119.493 119.950 -0.110 0.000 2.146 442 F HA -0.062 4.462 4.527 -0.005 0.000 0.298 442 F C 1.761 177.451 175.800 -0.183 0.000 1.096 442 F CA 1.461 59.386 58.000 -0.125 0.000 1.275 442 F CB 0.021 38.956 39.000 -0.108 0.000 1.008 442 F HN -0.098 nan 8.300 nan 0.000 0.480 443 V N -0.120 119.776 119.914 -0.029 0.000 2.685 443 V HA -0.110 4.006 4.120 -0.005 0.000 0.244 443 V C 1.828 177.878 176.094 -0.073 0.000 1.054 443 V CA 1.249 63.476 62.300 -0.121 0.000 1.076 443 V CB -0.084 31.653 31.823 -0.143 0.000 0.725 443 V HN 0.293 nan 8.190 nan 0.000 0.467 444 L N -0.833 120.399 121.223 0.016 0.000 2.664 444 L HA 0.314 4.651 4.340 -0.005 0.000 0.233 444 L C 0.424 177.387 176.870 0.155 0.000 1.113 444 L CA 0.094 55.025 54.840 0.152 0.000 0.896 444 L CB 0.323 42.470 42.059 0.147 0.000 1.163 444 L HN 0.204 nan 8.230 nan 0.000 0.497 445 D N 1.725 122.139 120.400 0.023 0.000 2.380 445 D HA 0.053 4.690 4.640 -0.005 0.000 0.230 445 D C 1.178 177.453 176.300 -0.043 0.000 1.154 445 D CA -0.158 53.843 54.000 0.002 0.000 0.859 445 D CB 1.235 42.042 40.800 0.011 0.000 1.045 445 D HN 0.195 nan 8.370 nan 0.000 0.495 446 K N 3.220 123.588 120.400 -0.053 0.000 2.218 446 K HA -0.184 4.133 4.320 -0.005 0.000 0.205 446 K C 1.293 177.848 176.600 -0.076 0.000 1.046 446 K CA 0.873 57.111 56.287 -0.082 0.000 0.933 446 K CB 0.058 32.490 32.500 -0.112 0.000 0.728 446 K HN 0.247 nan 8.250 nan 0.000 0.454 447 R N 0.624 121.087 120.500 -0.061 0.000 2.189 447 R HA 0.057 4.394 4.340 -0.005 0.000 0.223 447 R C 2.004 178.274 176.300 -0.051 0.000 1.092 447 R CA 0.891 56.954 56.100 -0.061 0.000 0.989 447 R CB -0.209 30.054 30.300 -0.063 0.000 0.876 447 R HN 0.253 nan 8.270 nan 0.000 0.457 448 L N -0.238 120.951 121.223 -0.057 0.000 2.529 448 L HA 0.106 4.442 4.340 -0.005 0.000 0.223 448 L C 1.119 177.920 176.870 -0.116 0.000 1.113 448 L CA -0.162 54.637 54.840 -0.069 0.000 0.861 448 L CB 0.175 42.174 42.059 -0.100 0.000 1.012 448 L HN 0.015 nan 8.230 nan 0.000 0.461 449 S N -0.403 115.226 115.700 -0.119 0.000 2.634 449 S HA 0.317 4.783 4.470 -0.005 0.000 0.261 449 S C 0.076 174.635 174.600 -0.069 0.000 1.271 449 S CA -0.243 57.889 58.200 -0.113 0.000 0.985 449 S CB 0.711 63.850 63.200 -0.101 0.000 0.968 449 S HN 0.006 nan 8.310 nan 0.000 0.568 450 K N 0.808 121.173 120.400 -0.058 0.000 2.480 450 K HA 0.511 4.828 4.320 -0.005 0.000 0.258 450 K C -2.879 173.692 176.600 -0.048 0.000 0.990 450 K CA -2.233 54.029 56.287 -0.042 0.000 0.857 450 K CB 1.004 33.488 32.500 -0.026 0.000 1.384 450 K HN 0.332 nan 8.250 nan 0.000 0.446 451 P HA 0.018 nan 4.420 nan 0.000 0.267 451 P C -0.318 176.949 177.300 -0.055 0.000 1.200 451 P CA -0.337 62.734 63.100 -0.048 0.000 0.772 451 P CB 0.368 32.045 31.700 -0.039 0.000 0.855 452 V N 2.648 122.523 119.914 -0.065 0.000 2.617 452 V HA 0.208 4.325 4.120 -0.005 0.000 0.304 452 V C 1.680 177.735 176.094 -0.064 0.000 1.040 452 V CA 2.181 64.435 62.300 -0.077 0.000 1.149 452 V CB -0.455 31.312 31.823 -0.093 0.000 0.914 452 V HN 1.059 nan 8.190 nan 0.000 0.487 453 G N 3.948 112.707 108.800 -0.068 0.000 2.232 453 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.226 453 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.226 453 G C -0.002 174.871 174.900 -0.046 0.000 0.996 453 G CA 0.030 45.097 45.100 -0.055 0.000 0.626 453 G HN 0.644 nan 8.290 nan 0.000 0.509 454 E N 0.228 120.400 120.200 -0.046 0.000 2.183 454 E HA 0.539 4.885 4.350 -0.005 0.000 0.271 454 E C -0.186 176.385 176.600 -0.049 0.000 0.919 454 E CA -0.898 55.483 56.400 -0.031 0.000 0.781 454 E CB 2.790 32.480 29.700 -0.016 0.000 1.140 454 E HN 0.074 nan 8.360 nan 0.000 0.402 455 V N 2.548 122.439 119.914 -0.038 0.000 2.521 455 V HA 0.081 4.198 4.120 -0.005 0.000 0.286 455 V C 0.355 176.421 176.094 -0.047 0.000 1.034 455 V CA 0.480 62.729 62.300 -0.086 0.000 1.045 455 V CB 1.050 32.854 31.823 -0.033 0.000 0.974 455 V HN 0.632 nan 8.190 nan 0.000 0.480 456 T N 4.767 119.263 114.554 -0.096 0.000 2.841 456 T HA 0.402 4.749 4.350 -0.005 0.000 0.285 456 T C -0.103 174.608 174.700 0.018 0.000 0.991 456 T CA -0.398 61.697 62.100 -0.007 0.000 0.966 456 T CB 0.596 69.447 68.868 -0.028 0.000 0.962 456 T HN 0.657 nan 8.240 nan 0.000 0.438 457 W N 3.057 124.498 121.300 0.235 0.000 3.220 457 W HA 0.383 5.041 4.660 -0.004 0.000 0.328 457 W C 2.046 178.701 176.519 0.227 0.000 1.205 457 W CA -0.076 57.487 57.345 0.363 0.000 1.773 457 W CB 0.335 29.994 29.460 0.332 0.000 1.086 457 W HN 0.838 nan 8.180 nan 0.000 0.622 458 A N 0.261 123.214 122.820 0.223 0.000 2.021 458 A HA 0.523 4.840 4.320 -0.005 0.000 0.216 458 A C 1.219 178.630 177.584 -0.289 0.000 1.163 458 A CA 1.457 53.568 52.037 0.123 0.000 0.676 458 A CB -0.420 18.655 19.000 0.125 0.000 0.818 458 A HN 0.182 nan 8.150 nan 0.000 0.453 459 G N -2.097 106.238 108.800 -0.775 0.000 2.352 459 G HA2 0.378 4.335 3.960 -0.005 0.000 0.302 459 G HA3 0.378 4.335 3.960 -0.005 0.000 0.302 459 G C -0.906 173.373 174.900 -1.035 0.000 1.370 459 G CA 0.172 44.364 45.100 -1.514 0.000 0.918 459 G HN 0.510 nan 8.290 nan 0.000 0.610 460 D N -1.130 118.704 120.400 -0.942 0.000 2.697 460 D HA -0.140 4.497 4.640 -0.005 0.000 0.238 460 D C 0.995 177.115 176.300 -0.301 0.000 1.152 460 D CA 1.261 55.000 54.000 -0.435 0.000 0.666 460 D CB -0.739 39.925 40.800 -0.228 0.000 1.037 460 D HN 0.519 nan 8.370 nan 0.000 0.423 461 W N 0.673 121.741 121.300 -0.387 0.000 2.350 461 W HA -0.139 4.517 4.660 -0.006 0.000 0.289 461 W C 2.187 178.671 176.519 -0.058 0.000 1.215 461 W CA 1.311 58.457 57.345 -0.331 0.000 1.236 461 W CB -0.690 28.383 29.460 -0.645 0.000 1.130 461 W HN 0.515 nan 8.180 nan 0.000 0.541 462 E N 0.779 121.106 120.200 0.213 0.000 2.511 462 E HA -0.146 4.201 4.350 -0.005 0.000 0.196 462 E C 0.371 177.014 176.600 0.073 0.000 1.066 462 E CA 0.535 57.079 56.400 0.240 0.000 0.871 462 E CB -0.433 29.467 29.700 0.334 0.000 0.863 462 E HN -0.025 nan 8.360 nan 0.000 0.520 463 R N -0.150 120.375 120.500 0.042 0.000 3.422 463 R HA -0.228 4.108 4.340 -0.005 0.000 0.267 463 R C -0.752 175.577 176.300 0.049 0.000 1.074 463 R CA 0.723 56.823 56.100 0.000 0.000 0.718 463 R CB -3.295 26.974 30.300 -0.051 0.000 1.157 463 R HN 0.422 nan 8.270 nan 0.000 0.440 464 Y N 0.854 121.133 120.300 -0.035 0.000 2.511 464 Y HA 0.287 4.833 4.550 -0.005 0.000 0.332 464 Y C 0.196 176.074 175.900 -0.038 0.000 1.177 464 Y CA -0.574 57.511 58.100 -0.024 0.000 1.422 464 Y CB 0.709 39.166 38.460 -0.006 0.000 1.271 464 Y HN 0.174 nan 8.280 nan 0.000 0.550 465 D N 5.915 125.954 120.400 -0.602 0.000 2.469 465 D HA 0.197 4.834 4.640 -0.005 0.000 0.251 465 D C -1.832 174.069 176.300 -0.664 0.000 1.173 465 D CA -0.363 53.345 54.000 -0.487 0.000 0.882 465 D CB 0.284 40.936 40.800 -0.246 0.000 1.129 465 D HN 0.722 nan 8.370 nan 0.000 0.549 466 N N 3.638 121.974 118.700 -0.606 0.000 2.478 466 N HA 0.113 4.850 4.740 -0.005 0.000 0.291 466 N C -0.303 175.097 175.510 -0.184 0.000 1.090 466 N CA -0.327 52.487 53.050 -0.394 0.000 0.911 466 N CB 1.754 39.988 38.487 -0.421 0.000 1.546 466 N HN 0.182 nan 8.380 nan 0.000 0.500 467 D N 1.749 122.075 120.400 -0.123 0.000 2.234 467 D HA -0.103 4.534 4.640 -0.005 0.000 0.205 467 D C 1.202 177.477 176.300 -0.041 0.000 0.962 467 D CA 0.835 54.791 54.000 -0.074 0.000 0.855 467 D CB 0.500 41.261 40.800 -0.065 0.000 0.951 467 D HN 0.724 nan 8.370 nan 0.000 0.500 468 E N 0.637 120.817 120.200 -0.033 0.000 2.106 468 E HA -0.114 4.233 4.350 -0.005 0.000 0.192 468 E C 2.007 178.608 176.600 0.003 0.000 0.984 468 E CA 0.483 56.877 56.400 -0.011 0.000 0.806 468 E CB 0.293 29.990 29.700 -0.005 0.000 0.750 468 E HN -0.034 nan 8.360 nan 0.000 0.458 469 V N 0.491 120.410 119.914 0.008 0.000 2.343 469 V HA -0.246 3.871 4.120 -0.005 0.000 0.247 469 V C 2.392 178.509 176.094 0.039 0.000 1.051 469 V CA 1.363 63.679 62.300 0.028 0.000 1.036 469 V CB -0.273 31.595 31.823 0.075 0.000 0.654 469 V HN 0.207 nan 8.190 nan 0.000 0.451 470 V N -0.053 119.874 119.914 0.023 0.000 2.287 470 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 470 V C 2.416 178.547 176.094 0.062 0.000 1.053 470 V CA 2.253 64.577 62.300 0.040 0.000 1.027 470 V CB -0.680 31.141 31.823 -0.004 0.000 0.646 470 V HN 0.628 nan 8.190 nan 0.000 0.447 471 E N -0.121 120.098 120.200 0.033 0.000 2.077 471 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 471 E C 2.209 178.842 176.600 0.054 0.000 0.989 471 E CA 1.266 57.686 56.400 0.034 0.000 0.800 471 E CB -0.206 29.500 29.700 0.011 0.000 0.746 471 E HN 0.507 nan 8.360 nan 0.000 0.452 472 L N 0.510 121.764 121.223 0.053 0.000 2.093 472 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 472 L C 2.373 179.317 176.870 0.124 0.000 1.085 472 L CA 0.741 55.615 54.840 0.057 0.000 0.755 472 L CB -0.237 41.840 42.059 0.030 0.000 0.904 472 L HN 0.154 nan 8.230 nan 0.000 0.435 473 L N -0.586 120.747 121.223 0.182 0.000 2.093 473 L HA -0.204 4.132 4.340 -0.005 0.000 0.208 473 L C 2.069 179.176 176.870 0.396 0.000 1.085 473 L CA 0.915 55.972 54.840 0.361 0.000 0.755 473 L CB -0.565 41.687 42.059 0.321 0.000 0.904 473 L HN 0.262 nan 8.230 nan 0.000 0.435 474 D N 0.340 120.916 120.400 0.293 0.000 2.219 474 D HA -0.173 4.464 4.640 -0.005 0.000 0.205 474 D C 2.026 178.395 176.300 0.114 0.000 0.970 474 D CA 1.213 55.372 54.000 0.265 0.000 0.851 474 D CB 0.070 40.968 40.800 0.163 0.000 0.943 474 D HN 0.479 nan 8.370 nan 0.000 0.488 475 K N -0.160 120.278 120.400 0.063 0.000 2.354 475 K HA 0.336 4.653 4.320 -0.005 0.000 0.194 475 K C 1.897 178.459 176.600 -0.064 0.000 1.045 475 K CA 0.349 56.629 56.287 -0.011 0.000 1.026 475 K CB 0.342 32.834 32.500 -0.013 0.000 0.866 475 K HN -0.088 nan 8.250 nan 0.000 0.530 476 A N 1.511 124.307 122.820 -0.041 0.000 1.940 476 A HA -0.051 4.266 4.320 -0.005 0.000 0.219 476 A C 1.534 178.957 177.584 -0.269 0.000 1.176 476 A CA 1.646 53.603 52.037 -0.133 0.000 0.631 476 A CB -0.260 18.746 19.000 0.011 0.000 0.814 476 A HN 0.157 nan 8.150 nan 0.000 0.446 477 V N -1.018 118.705 119.914 -0.319 0.000 2.838 477 V HA 0.168 4.285 4.120 -0.005 0.000 0.363 477 V C 1.054 176.971 176.094 -0.295 0.000 1.324 477 V CA 0.332 62.373 62.300 -0.431 0.000 1.220 477 V CB 0.036 31.366 31.823 -0.822 0.000 1.328 477 V HN 0.330 nan 8.190 nan 0.000 0.595 478 S N 1.345 116.915 115.700 -0.217 0.000 2.453 478 S HA -0.004 4.463 4.470 -0.005 0.000 0.231 478 S C 1.160 175.703 174.600 -0.094 0.000 1.005 478 S CA 1.361 59.433 58.200 -0.213 0.000 0.949 478 S CB 0.093 63.213 63.200 -0.133 0.000 0.774 478 S HN 0.887 nan 8.310 nan 0.000 0.510 479 T N -2.028 112.526 114.554 -0.001 0.000 2.887 479 T HA 0.603 4.950 4.350 -0.005 0.000 0.292 479 T C 0.388 175.126 174.700 0.063 0.000 1.087 479 T CA -0.789 61.386 62.100 0.124 0.000 1.009 479 T CB 1.064 69.951 68.868 0.032 0.000 1.203 479 T HN -0.043 nan 8.240 nan 0.000 0.518 480 L N 0.177 121.411 121.223 0.018 0.000 2.592 480 L HA 0.249 4.585 4.340 -0.005 0.000 0.227 480 L C 0.787 177.604 176.870 -0.089 0.000 1.127 480 L CA -0.091 54.696 54.840 -0.088 0.000 0.884 480 L CB -0.123 41.849 42.059 -0.146 0.000 1.065 480 L HN 0.734 nan 8.230 nan 0.000 0.457 481 D N 1.582 121.944 120.400 -0.064 0.000 2.479 481 D HA -0.035 4.602 4.640 -0.005 0.000 0.257 481 D C -1.516 174.740 176.300 -0.072 0.000 1.230 481 D CA -1.334 52.631 54.000 -0.058 0.000 0.912 481 D CB 1.256 42.026 40.800 -0.050 0.000 1.130 481 D HN -0.016 nan 8.370 nan 0.000 0.515 482 P HA -0.103 nan 4.420 nan 0.000 0.225 482 P C 0.950 178.223 177.300 -0.044 0.000 1.148 482 P CA 0.607 63.701 63.100 -0.009 0.000 0.779 482 P CB 0.373 32.101 31.700 0.046 0.000 0.780 483 E N -0.232 119.926 120.200 -0.070 0.000 2.152 483 E HA -0.095 4.252 4.350 -0.005 0.000 0.192 483 E C 1.790 178.301 176.600 -0.149 0.000 0.983 483 E CA 0.786 57.124 56.400 -0.103 0.000 0.818 483 E CB -1.043 28.614 29.700 -0.072 0.000 0.758 483 E HN -0.058 nan 8.360 nan 0.000 0.467 484 V N 0.396 120.227 119.914 -0.138 0.000 2.307 484 V HA -0.206 3.910 4.120 -0.005 0.000 0.245 484 V C 2.510 178.459 176.094 -0.242 0.000 1.045 484 V CA 2.053 64.260 62.300 -0.156 0.000 1.024 484 V CB -0.494 31.253 31.823 -0.128 0.000 0.651 484 V HN 0.200 nan 8.190 nan 0.000 0.449 485 R N 0.116 120.433 120.500 -0.305 0.000 2.080 485 R HA -0.214 4.123 4.340 -0.005 0.000 0.236 485 R C 2.496 178.348 176.300 -0.746 0.000 1.137 485 R CA 2.093 57.858 56.100 -0.558 0.000 0.943 485 R CB -0.318 29.698 30.300 -0.472 0.000 0.846 485 R HN 0.447 nan 8.270 nan 0.000 0.431 486 K N -0.099 120.059 120.400 -0.405 0.000 2.032 486 K HA -0.205 4.112 4.320 -0.005 0.000 0.209 486 K C 2.070 178.336 176.600 -0.556 0.000 1.048 486 K CA 1.597 57.666 56.287 -0.362 0.000 0.927 486 K CB 0.092 32.383 32.500 -0.347 0.000 0.712 486 K HN 0.147 nan 8.250 nan 0.000 0.441 487 Q N -0.199 119.352 119.800 -0.415 0.000 2.167 487 Q HA -0.090 4.246 4.340 -0.005 0.000 0.202 487 Q C 2.038 177.985 176.000 -0.089 0.000 0.970 487 Q CA 1.353 57.010 55.803 -0.244 0.000 0.855 487 Q CB -0.218 28.436 28.738 -0.140 0.000 0.911 487 Q HN 0.410 nan 8.270 nan 0.000 0.438 488 A N 0.292 123.023 122.820 -0.149 0.000 1.877 488 A HA -0.192 4.125 4.320 -0.005 0.000 0.216 488 A C 1.824 179.446 177.584 0.064 0.000 1.186 488 A CA 1.240 53.236 52.037 -0.069 0.000 0.620 488 A CB -0.786 18.139 19.000 -0.125 0.000 0.822 488 A HN 0.275 nan 8.150 nan 0.000 0.443 489 Y N -1.037 119.301 120.300 0.064 0.000 2.181 489 Y HA -0.158 4.389 4.550 -0.006 0.000 0.288 489 Y C 2.248 178.275 175.900 0.213 0.000 1.146 489 Y CA 0.438 58.626 58.100 0.146 0.000 1.164 489 Y CB -1.222 37.429 38.460 0.319 0.000 0.982 489 Y HN 0.319 nan 8.280 nan 0.000 0.515 490 F N 0.097 120.144 119.950 0.162 0.000 2.134 490 F HA -0.164 4.360 4.527 -0.005 0.000 0.299 490 F C 2.554 178.344 175.800 -0.016 0.000 1.097 490 F CA 1.398 59.442 58.000 0.074 0.000 1.264 490 F CB -0.961 38.089 39.000 0.082 0.000 1.001 490 F HN -0.006 nan 8.300 nan 0.000 0.479 491 R N 0.923 121.524 120.500 0.168 0.000 2.090 491 R HA -0.050 4.287 4.340 -0.005 0.000 0.228 491 R C 2.088 178.354 176.300 -0.056 0.000 1.110 491 R CA 1.237 57.362 56.100 0.042 0.000 0.973 491 R CB -1.001 29.319 30.300 0.033 0.000 0.869 491 R HN 0.315 nan 8.270 nan 0.000 0.440 492 I N 0.588 121.092 120.570 -0.110 0.000 2.208 492 I HA -0.331 3.836 4.170 -0.005 0.000 0.245 492 I C 2.260 178.171 176.117 -0.343 0.000 1.097 492 I CA 1.603 62.736 61.300 -0.279 0.000 1.363 492 I CB -0.286 37.366 38.000 -0.580 0.000 1.051 492 I HN 0.321 nan 8.210 nan 0.000 0.413 493 Q N 0.222 119.829 119.800 -0.321 0.000 2.084 493 Q HA -0.271 4.066 4.340 -0.005 0.000 0.202 493 Q C 2.255 177.803 176.000 -0.754 0.000 0.978 493 Q CA 1.521 57.013 55.803 -0.519 0.000 0.844 493 Q CB -0.162 28.387 28.738 -0.316 0.000 0.898 493 Q HN 0.564 nan 8.270 nan 0.000 0.426 494 Q N 0.244 119.828 119.800 -0.360 0.000 2.112 494 Q HA -0.190 4.147 4.340 -0.005 0.000 0.206 494 Q C 2.081 177.984 176.000 -0.161 0.000 0.987 494 Q CA 1.325 57.005 55.803 -0.204 0.000 0.858 494 Q CB -0.187 28.512 28.738 -0.065 0.000 0.905 494 Q HN 0.444 nan 8.270 nan 0.000 0.420 495 I N 0.287 120.770 120.570 -0.146 0.000 2.252 495 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 495 I C 2.168 178.242 176.117 -0.072 0.000 1.102 495 I CA 0.982 62.245 61.300 -0.061 0.000 1.385 495 I CB -0.230 37.756 38.000 -0.023 0.000 1.064 495 I HN 0.196 nan 8.210 nan 0.000 0.414 496 I N -0.035 120.424 120.570 -0.185 0.000 2.163 496 I HA -0.340 3.827 4.170 -0.005 0.000 0.243 496 I C 2.430 178.592 176.117 0.075 0.000 1.085 496 I CA 1.672 62.898 61.300 -0.124 0.000 1.347 496 I CB -0.492 37.414 38.000 -0.156 0.000 1.044 496 I HN 0.180 nan 8.210 nan 0.000 0.408 497 Y N 0.286 120.624 120.300 0.063 0.000 2.314 497 Y HA -0.115 4.432 4.550 -0.005 0.000 0.293 497 Y C 2.604 178.539 175.900 0.060 0.000 1.129 497 Y CA 0.675 58.835 58.100 0.100 0.000 1.201 497 Y CB -1.051 37.423 38.460 0.023 0.000 0.999 497 Y HN 0.123 nan 8.280 nan 0.000 0.541 498 R N 0.326 120.920 120.500 0.158 0.000 2.075 498 R HA -0.134 4.203 4.340 -0.005 0.000 0.232 498 R C 0.809 177.176 176.300 0.112 0.000 1.126 498 R CA 1.937 58.103 56.100 0.109 0.000 0.963 498 R CB -0.024 30.319 30.300 0.072 0.000 0.858 498 R HN 0.197 nan 8.270 nan 0.000 0.435 499 D N -0.372 120.088 120.400 0.100 0.000 2.392 499 D HA -0.007 4.630 4.640 -0.005 0.000 0.206 499 D C 0.314 176.651 176.300 0.061 0.000 1.046 499 D CA 0.049 54.111 54.000 0.102 0.000 0.865 499 D CB 0.238 41.130 40.800 0.153 0.000 0.969 499 D HN 0.020 nan 8.370 nan 0.000 0.509 500 M N 0.840 120.476 119.600 0.061 0.000 2.351 500 M HA -0.177 4.299 4.480 -0.005 0.000 0.181 500 M C -2.030 174.249 176.300 -0.034 0.000 0.852 500 M CA -0.168 55.160 55.300 0.046 0.000 0.520 500 M CB -0.467 32.187 32.600 0.090 0.000 1.076 500 M HN -0.095 nan 8.290 nan 0.000 0.881 501 P HA -0.036 nan 4.420 nan 0.000 0.216 501 P C -0.009 177.241 177.300 -0.084 0.000 1.153 501 P CA 1.261 64.150 63.100 -0.352 0.000 0.858 501 P CB 0.319 31.441 31.700 -0.963 0.000 0.789 502 S N -2.511 113.180 115.700 -0.015 0.000 2.636 502 S HA 0.474 4.941 4.470 -0.005 0.000 0.268 502 S C -1.226 173.458 174.600 0.140 0.000 1.159 502 S CA -0.610 57.639 58.200 0.081 0.000 0.815 502 S CB 0.847 64.095 63.200 0.080 0.000 1.130 502 S HN -0.199 nan 8.310 nan 0.000 0.471 503 I N 2.780 123.413 120.570 0.104 0.000 2.354 503 I HA 0.342 4.509 4.170 -0.005 0.000 0.286 503 I C -2.583 173.330 176.117 -0.342 0.000 1.007 503 I CA -2.249 59.019 61.300 -0.053 0.000 1.167 503 I CB 1.664 39.632 38.000 -0.054 0.000 1.320 503 I HN 0.250 nan 8.210 nan 0.000 0.458 504 P HA 0.120 nan 4.420 nan 0.000 0.271 504 P C -0.019 176.923 177.300 -0.597 0.000 1.233 504 P CA 0.109 62.528 63.100 -1.136 0.000 0.764 504 P CB 1.431 32.660 31.700 -0.786 0.000 0.825 505 A N 4.236 126.735 122.820 -0.536 0.000 1.988 505 A HA 0.480 4.797 4.320 -0.005 0.000 0.201 505 A C 0.195 177.752 177.584 -0.045 0.000 1.410 505 A CA 0.624 52.597 52.037 -0.106 0.000 0.832 505 A CB -0.090 18.937 19.000 0.046 0.000 0.981 505 A HN 0.547 nan 8.150 nan 0.000 0.492 506 F N -3.914 115.829 119.950 -0.346 0.000 2.668 506 F HA 0.716 5.239 4.527 -0.005 0.000 0.309 506 F C -1.527 174.125 175.800 -0.248 0.000 1.117 506 F CA -1.846 55.954 58.000 -0.333 0.000 0.951 506 F CB 0.594 39.431 39.000 -0.271 0.000 1.323 506 F HN -0.040 nan 8.300 nan 0.000 0.451 507 Y N 1.446 121.834 120.300 0.147 0.000 2.486 507 Y HA 0.370 4.917 4.550 -0.005 0.000 0.348 507 Y C 0.913 176.998 175.900 0.309 0.000 1.000 507 Y CA -1.124 57.058 58.100 0.137 0.000 1.253 507 Y CB 0.280 38.839 38.460 0.165 0.000 1.140 507 Y HN 0.740 nan 8.280 nan 0.000 0.526 508 T N 0.079 114.846 114.554 0.355 0.000 2.930 508 T HA 0.546 4.893 4.350 -0.005 0.000 0.306 508 T C 0.422 175.296 174.700 0.290 0.000 1.045 508 T CA -0.830 61.541 62.100 0.452 0.000 1.134 508 T CB 0.928 70.017 68.868 0.368 0.000 0.961 508 T HN 0.762 nan 8.240 nan 0.000 0.545 509 A N 1.710 124.540 122.820 0.017 0.000 2.401 509 A HA 0.311 4.628 4.320 -0.005 0.000 0.259 509 A C 0.172 177.448 177.584 -0.514 0.000 1.103 509 A CA -0.600 51.169 52.037 -0.446 0.000 0.789 509 A CB -0.375 17.802 19.000 -1.373 0.000 1.035 509 A HN 1.046 nan 8.150 nan 0.000 0.491 510 H N 2.249 121.177 119.070 -0.237 0.000 3.045 510 H HA 0.248 4.800 4.556 -0.006 0.000 0.254 510 H C -0.680 174.609 175.328 -0.064 0.000 1.747 510 H CA -0.207 55.755 56.048 -0.144 0.000 1.444 510 H CB -0.506 29.107 29.762 -0.249 0.000 1.778 510 H HN 0.657 nan 8.280 nan 0.000 0.544 511 W N 4.559 125.867 121.300 0.015 0.000 2.443 511 W HA 0.046 4.702 4.660 -0.006 0.000 0.335 511 W C -0.481 176.009 176.519 -0.047 0.000 1.382 511 W CA -0.273 56.989 57.345 -0.138 0.000 1.305 511 W CB 0.071 29.517 29.460 -0.024 0.000 1.283 511 W HN 0.500 nan 8.180 nan 0.000 0.567 512 Y N 3.126 123.626 120.300 0.332 0.000 2.275 512 Y HA 0.297 4.844 4.550 -0.006 0.000 0.319 512 Y C -1.327 174.721 175.900 0.248 0.000 1.204 512 Y CA -1.535 56.683 58.100 0.198 0.000 1.136 512 Y CB 0.559 39.170 38.460 0.252 0.000 1.228 512 Y HN 0.495 nan 8.280 nan 0.000 0.413 513 E N 4.883 124.901 120.200 -0.302 0.000 2.367 513 E HA 0.623 4.970 4.350 -0.005 0.000 0.273 513 E C -1.734 174.554 176.600 -0.522 0.000 0.903 513 E CA -0.827 55.270 56.400 -0.505 0.000 0.764 513 E CB 2.416 31.875 29.700 -0.402 0.000 1.252 513 E HN 0.463 nan 8.360 nan 0.000 0.446 514 Y N -1.806 118.247 120.300 -0.412 0.000 2.588 514 Y HA 0.791 5.339 4.550 -0.004 0.000 0.343 514 Y C -0.527 175.266 175.900 -0.179 0.000 1.065 514 Y CA -1.328 56.420 58.100 -0.587 0.000 1.038 514 Y CB 1.553 39.138 38.460 -1.458 0.000 1.297 514 Y HN 0.369 nan 8.280 nan 0.000 0.467 515 S N 0.122 115.872 115.700 0.083 0.000 2.475 515 S HA 0.415 4.882 4.470 -0.005 0.000 0.298 515 S C 0.415 175.216 174.600 0.334 0.000 1.119 515 S CA 0.004 58.288 58.200 0.141 0.000 1.085 515 S CB 0.840 64.131 63.200 0.151 0.000 1.028 515 S HN 1.032 nan 8.310 nan 0.000 0.489 516 T N 1.600 116.315 114.554 0.268 0.000 3.163 516 T HA 0.255 4.602 4.350 -0.005 0.000 0.252 516 T C 1.252 176.038 174.700 0.144 0.000 1.056 516 T CA -0.139 62.146 62.100 0.308 0.000 0.947 516 T CB -0.077 68.924 68.868 0.223 0.000 1.016 516 T HN 0.640 nan 8.240 nan 0.000 0.554 517 K N 0.184 120.633 120.400 0.082 0.000 2.057 517 K HA -0.059 4.258 4.320 -0.005 0.000 0.206 517 K C 0.864 177.234 176.600 -0.385 0.000 1.050 517 K CA 1.437 57.617 56.287 -0.178 0.000 0.935 517 K CB -0.028 32.339 32.500 -0.222 0.000 0.715 517 K HN 0.503 nan 8.250 nan 0.000 0.439 518 Y N -2.638 117.692 120.300 0.050 0.000 2.467 518 Y HA 0.216 4.762 4.550 -0.006 0.000 0.259 518 Y C -0.342 175.231 175.900 -0.545 0.000 1.084 518 Y CA -0.544 57.416 58.100 -0.233 0.000 1.275 518 Y CB 0.670 39.000 38.460 -0.215 0.000 1.208 518 Y HN -0.022 nan 8.280 nan 0.000 0.511 519 W N 1.698 123.182 121.300 0.306 0.000 2.785 519 W HA 0.642 5.296 4.660 -0.008 0.000 0.333 519 W C -0.575 176.006 176.519 0.103 0.000 1.062 519 W CA -1.081 56.355 57.345 0.152 0.000 1.233 519 W CB 1.392 30.977 29.460 0.209 0.000 1.413 519 W HN -0.290 nan 8.180 nan 0.000 0.489 520 I N -0.354 120.234 120.570 0.030 0.000 3.206 520 I HA 0.622 4.789 4.170 -0.005 0.000 0.313 520 I C -0.009 175.935 176.117 -0.289 0.000 1.103 520 I CA -1.235 60.033 61.300 -0.053 0.000 0.985 520 I CB 1.928 39.911 38.000 -0.029 0.000 1.240 520 I HN 0.556 nan 8.210 nan 0.000 0.464 521 N N 0.504 119.085 118.700 -0.197 0.000 2.776 521 N HA -0.187 4.549 4.740 -0.005 0.000 0.249 521 N C -1.415 173.908 175.510 -0.312 0.000 1.111 521 N CA 0.720 53.635 53.050 -0.224 0.000 0.711 521 N CB -1.464 36.903 38.487 -0.200 0.000 1.065 521 N HN 0.743 nan 8.380 nan 0.000 0.556 522 W N 1.346 122.468 121.300 -0.297 0.000 2.223 522 W HA 0.192 4.851 4.660 -0.002 0.000 0.334 522 W C -1.485 174.849 176.519 -0.308 0.000 1.334 522 W CA -0.993 56.117 57.345 -0.392 0.000 1.246 522 W CB -0.012 28.883 29.460 -0.940 0.000 1.184 522 W HN 0.022 nan 8.180 nan 0.000 0.563 523 P HA 0.010 nan 4.420 nan 0.000 0.265 523 P C -0.239 177.021 177.300 -0.067 0.000 1.187 523 P CA 0.502 63.638 63.100 0.060 0.000 0.766 523 P CB 0.884 32.745 31.700 0.270 0.000 0.820 524 S N 0.065 115.378 115.700 -0.644 0.000 2.671 524 S HA 0.176 4.643 4.470 -0.005 0.000 0.267 524 S C 1.053 174.697 174.600 -1.595 0.000 1.155 524 S CA -0.597 56.960 58.200 -1.071 0.000 0.825 524 S CB 0.596 63.579 63.200 -0.362 0.000 1.147 524 S HN 0.468 nan 8.310 nan 0.000 0.482 525 E N 0.515 119.865 120.200 -1.416 0.000 2.171 525 E HA -0.229 4.118 4.350 -0.005 0.000 0.197 525 E C 0.402 176.813 176.600 -0.313 0.000 0.997 525 E CA 1.784 57.790 56.400 -0.656 0.000 0.810 525 E CB -0.571 29.016 29.700 -0.188 0.000 0.738 525 E HN 0.616 nan 8.360 nan 0.000 0.467 526 D N 0.599 120.826 120.400 -0.287 0.000 2.289 526 D HA -0.037 4.600 4.640 -0.005 0.000 0.207 526 D C 0.334 176.535 176.300 -0.166 0.000 0.966 526 D CA 0.667 54.568 54.000 -0.164 0.000 0.868 526 D CB -0.026 40.702 40.800 -0.121 0.000 0.943 526 D HN 0.147 nan 8.370 nan 0.000 0.514 527 N N 0.583 119.137 118.700 -0.244 0.000 2.765 527 N HA 0.106 4.843 4.740 -0.005 0.000 0.277 527 N C -2.667 172.718 175.510 -0.210 0.000 1.750 527 N CA -1.547 51.392 53.050 -0.186 0.000 0.827 527 N CB 1.024 39.414 38.487 -0.162 0.000 1.200 527 N HN -0.212 nan 8.380 nan 0.000 0.494 528 P HA 0.148 nan 4.420 nan 0.000 0.228 528 P C 0.406 177.778 177.300 0.121 0.000 1.748 528 P CA 0.010 63.103 63.100 -0.011 0.000 0.909 528 P CB 0.145 31.915 31.700 0.117 0.000 1.882 529 A N -0.354 122.516 122.820 0.083 0.000 2.016 529 A HA -0.003 4.314 4.320 -0.005 0.000 0.217 529 A C 0.594 178.327 177.584 0.247 0.000 1.162 529 A CA 0.374 52.466 52.037 0.092 0.000 0.662 529 A CB -0.277 18.728 19.000 0.008 0.000 0.812 529 A HN 0.505 nan 8.150 nan 0.000 0.450 530 W N -1.726 119.617 121.300 0.073 0.000 3.405 530 W HA 0.398 5.057 4.660 -0.002 0.000 0.329 530 W C -1.278 175.328 176.519 0.146 0.000 1.142 530 W CA -0.862 56.507 57.345 0.039 0.000 1.235 530 W CB 1.077 30.503 29.460 -0.057 0.000 1.341 530 W HN 0.079 nan 8.180 nan 0.000 0.481 531 F N 4.494 123.931 119.950 -0.854 0.000 2.765 531 F HA 0.322 4.846 4.527 -0.006 0.000 0.302 531 F C 1.155 176.335 175.800 -1.033 0.000 1.111 531 F CA 0.552 58.053 58.000 -0.831 0.000 1.359 531 F CB 0.263 38.814 39.000 -0.748 0.000 1.097 531 F HN 0.073 nan 8.300 nan 0.000 0.577 532 R N 1.390 121.228 120.500 -1.104 0.000 2.983 532 R HA 0.247 4.584 4.340 -0.005 0.000 0.300 532 R C -2.204 174.111 176.300 0.025 0.000 1.367 532 R CA -1.332 54.332 56.100 -0.726 0.000 1.564 532 R CB -0.348 29.549 30.300 -0.672 0.000 1.314 532 R HN 0.113 nan 8.270 nan 0.000 0.622 533 P HA -0.014 nan 4.420 nan 0.000 0.249 533 P C 0.482 177.879 177.300 0.161 0.000 1.229 533 P CA 0.214 63.400 63.100 0.143 0.000 0.788 533 P CB 0.460 31.946 31.700 -0.357 0.000 1.072 534 S N 2.468 118.071 115.700 -0.161 0.000 2.537 534 S HA 0.103 4.570 4.470 -0.005 0.000 0.286 534 S C -0.990 173.278 174.600 -0.552 0.000 1.299 534 S CA -1.111 56.702 58.200 -0.644 0.000 1.067 534 S CB 0.198 62.292 63.200 -1.843 0.000 0.864 534 S HN 0.027 nan 8.310 nan 0.000 0.494 535 P HA -0.051 nan 4.420 nan 0.000 0.222 535 P C 1.285 178.512 177.300 -0.122 0.000 1.147 535 P CA 1.143 63.660 63.100 -0.971 0.000 0.790 535 P CB -0.183 30.627 31.700 -1.484 0.000 0.780 536 W N -1.487 119.766 121.300 -0.078 0.000 3.139 536 W HA 0.155 4.812 4.660 -0.005 0.000 0.260 536 W C 0.702 177.253 176.519 0.054 0.000 1.312 536 W CA -0.472 56.907 57.345 0.056 0.000 1.606 536 W CB -1.659 27.738 29.460 -0.105 0.000 1.118 536 W HN -0.022 nan 8.180 nan 0.000 0.675 537 H N 1.535 120.614 119.070 0.015 0.000 2.732 537 H HA 0.235 4.787 4.556 -0.006 0.000 0.351 537 H C 1.375 176.801 175.328 0.163 0.000 1.090 537 H CA 0.969 57.095 56.048 0.130 0.000 1.431 537 H CB 2.044 31.811 29.762 0.010 0.000 1.447 537 H HN 0.050 nan 8.280 nan 0.000 0.582 538 A N 3.968 126.672 122.820 -0.194 0.000 1.986 538 A HA -0.175 4.142 4.320 -0.005 0.000 0.220 538 A C 1.150 178.881 177.584 0.245 0.000 1.171 538 A CA 1.820 53.860 52.037 0.005 0.000 0.640 538 A CB 0.018 18.991 19.000 -0.045 0.000 0.811 538 A HN 0.744 nan 8.150 nan 0.000 0.451 539 D N -0.861 119.857 120.400 0.531 0.000 2.525 539 D HA 0.427 5.064 4.640 -0.005 0.000 0.229 539 D C 1.328 177.942 176.300 0.523 0.000 1.202 539 D CA 0.652 54.983 54.000 0.551 0.000 0.828 539 D CB 0.295 41.446 40.800 0.584 0.000 1.008 539 D HN 0.396 nan 8.370 nan 0.000 0.493 540 A N 0.951 124.047 122.820 0.460 0.000 2.066 540 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 540 A C 2.032 179.838 177.584 0.371 0.000 1.157 540 A CA 0.348 52.684 52.037 0.499 0.000 0.670 540 A CB -0.908 18.418 19.000 0.544 0.000 0.804 540 A HN 0.550 nan 8.150 nan 0.000 0.453 541 W N 0.394 121.862 121.300 0.279 0.000 2.342 541 W HA -0.099 4.557 4.660 -0.007 0.000 0.297 541 W C -1.550 175.013 176.519 0.073 0.000 1.213 541 W CA 1.415 58.936 57.345 0.293 0.000 1.251 541 W CB -2.260 27.350 29.460 0.250 0.000 1.136 541 W HN 0.266 nan 8.180 nan 0.000 0.526 542 P HA -0.121 nan 4.420 nan 0.000 0.221 542 P C 1.697 178.771 177.300 -0.377 0.000 1.145 542 P CA 2.900 65.446 63.100 -0.923 0.000 0.795 542 P CB -0.289 30.241 31.700 -1.950 0.000 0.775 543 T N -0.117 114.235 114.554 -0.337 0.000 2.721 543 T HA -0.170 4.177 4.350 -0.005 0.000 0.268 543 T C 1.576 176.104 174.700 -0.287 0.000 1.038 543 T CA 1.195 63.184 62.100 -0.184 0.000 1.145 543 T CB -0.902 67.945 68.868 -0.034 0.000 0.858 543 T HN 0.165 nan 8.240 nan 0.000 0.459 544 L N -0.753 120.354 121.223 -0.193 0.000 2.376 544 L HA 0.125 4.461 4.340 -0.005 0.000 0.219 544 L C 1.839 178.542 176.870 -0.278 0.000 1.133 544 L CA 0.805 55.447 54.840 -0.331 0.000 0.816 544 L CB -0.401 41.497 42.059 -0.267 0.000 0.933 544 L HN 0.241 nan 8.230 nan 0.000 0.449 545 F N -0.769 119.111 119.950 -0.117 0.000 2.569 545 F HA 0.041 4.563 4.527 -0.009 0.000 0.295 545 F C 2.079 177.803 175.800 -0.127 0.000 1.115 545 F CA 0.536 58.522 58.000 -0.024 0.000 1.450 545 F CB 0.062 39.189 39.000 0.210 0.000 1.107 545 F HN -0.069 nan 8.300 nan 0.000 0.563 546 I N 0.281 120.815 120.570 -0.060 0.000 2.494 546 I HA -0.064 4.103 4.170 -0.005 0.000 0.250 546 I C 1.106 177.080 176.117 -0.239 0.000 1.112 546 I CA 0.137 61.343 61.300 -0.156 0.000 1.438 546 I CB -0.096 37.806 38.000 -0.165 0.000 1.111 546 I HN -0.071 nan 8.210 nan 0.000 0.431 547 I N -0.724 119.612 120.570 -0.390 0.000 2.836 547 I HA 0.202 4.369 4.170 -0.005 0.000 0.285 547 I C -0.173 175.810 176.117 -0.224 0.000 1.174 547 I CA 0.074 61.073 61.300 -0.503 0.000 1.405 547 I CB 0.620 38.019 38.000 -1.002 0.000 1.385 547 I HN -0.098 nan 8.210 nan 0.000 0.594 548 S N 2.964 118.596 115.700 -0.114 0.000 2.599 548 S HA 0.452 4.918 4.470 -0.005 0.000 0.294 548 S C -0.697 173.949 174.600 0.077 0.000 1.094 548 S CA -1.116 57.093 58.200 0.015 0.000 0.931 548 S CB 1.651 64.816 63.200 -0.058 0.000 1.093 548 S HN 0.531 nan 8.310 nan 0.000 0.488 549 K N 1.495 121.849 120.400 -0.076 0.000 2.448 549 K HA 0.081 4.398 4.320 -0.005 0.000 0.278 549 K C 1.196 177.641 176.600 -0.258 0.000 1.009 549 K CA -0.211 55.804 56.287 -0.454 0.000 0.995 549 K CB 0.474 32.717 32.500 -0.428 0.000 0.917 549 K HN 0.604 nan 8.250 nan 0.000 0.481 550 K N 1.623 121.857 120.400 -0.276 0.000 2.074 550 K HA -0.194 4.123 4.320 -0.005 0.000 0.209 550 K C 1.528 178.048 176.600 -0.133 0.000 1.048 550 K CA 2.129 58.320 56.287 -0.161 0.000 0.926 550 K CB 0.003 32.409 32.500 -0.156 0.000 0.713 550 K HN 0.647 nan 8.250 nan 0.000 0.444 551 S N -0.793 114.818 115.700 -0.147 0.000 2.603 551 S HA -0.031 4.436 4.470 -0.005 0.000 0.220 551 S C 0.146 174.691 174.600 -0.091 0.000 0.967 551 S CA 0.388 58.525 58.200 -0.105 0.000 0.920 551 S CB 0.289 63.433 63.200 -0.095 0.000 0.773 551 S HN 0.350 nan 8.310 nan 0.000 0.529 552 D N 1.789 122.128 120.400 -0.101 0.000 3.118 552 D HA 0.291 4.928 4.640 -0.005 0.000 0.286 552 D C -3.085 173.174 176.300 -0.068 0.000 1.255 552 D CA -1.723 52.232 54.000 -0.075 0.000 0.748 552 D CB 1.104 41.861 40.800 -0.072 0.000 1.332 552 D HN 0.097 nan 8.370 nan 0.000 0.575 553 P HA 0.146 nan 4.420 nan 0.000 0.271 553 P C -0.401 176.869 177.300 -0.049 0.000 1.220 553 P CA -0.113 62.950 63.100 -0.061 0.000 0.768 553 P CB 1.071 32.735 31.700 -0.060 0.000 0.848 554 Q N 2.883 122.654 119.800 -0.049 0.000 2.351 554 Q HA 0.550 4.886 4.340 -0.005 0.000 0.273 554 Q C -2.128 173.844 176.000 -0.047 0.000 1.077 554 Q CA -1.840 53.940 55.803 -0.038 0.000 0.843 554 Q CB 0.758 29.480 28.738 -0.027 0.000 1.367 554 Q HN 0.378 nan 8.270 nan 0.000 0.449 555 P HA 0.196 nan 4.420 nan 0.000 0.277 555 P C -0.478 176.783 177.300 -0.065 0.000 1.271 555 P CA -0.565 62.505 63.100 -0.049 0.000 0.795 555 P CB 0.409 32.086 31.700 -0.038 0.000 1.101 556 V N 1.317 121.179 119.914 -0.086 0.000 2.673 556 V HA 0.069 4.186 4.120 -0.005 0.000 0.303 556 V C -1.884 174.120 176.094 -0.150 0.000 1.046 556 V CA -0.953 61.271 62.300 -0.127 0.000 1.126 556 V CB -0.819 30.923 31.823 -0.135 0.000 0.934 556 V HN 0.586 nan 8.190 nan 0.000 0.487 557 P HA 0.039 nan 4.420 nan 0.000 0.262 557 P C 0.813 177.888 177.300 -0.376 0.000 1.182 557 P CA 0.276 63.192 63.100 -0.306 0.000 0.761 557 P CB 0.470 31.799 31.700 -0.617 0.000 0.795 558 S N 2.856 118.469 115.700 -0.145 0.000 2.481 558 S HA -0.103 4.364 4.470 -0.005 0.000 0.231 558 S C 1.499 176.092 174.600 -0.012 0.000 0.996 558 S CA 0.061 58.222 58.200 -0.064 0.000 0.942 558 S CB -0.860 62.350 63.200 0.016 0.000 0.768 558 S HN 0.698 nan 8.310 nan 0.000 0.520 559 W N 1.298 122.615 121.300 0.028 0.000 2.595 559 W HA 0.350 5.004 4.660 -0.010 0.000 0.257 559 W C 0.179 176.739 176.519 0.068 0.000 1.267 559 W CA -0.661 56.706 57.345 0.037 0.000 1.300 559 W CB -0.815 28.666 29.460 0.035 0.000 1.120 559 W HN 0.157 nan 8.180 nan 0.000 0.618 560 L N 1.890 122.865 121.223 -0.413 0.000 2.456 560 L HA 0.452 4.788 4.340 -0.005 0.000 0.272 560 L C 0.960 177.793 176.870 -0.063 0.000 1.189 560 L CA 1.506 56.150 54.840 -0.326 0.000 0.846 560 L CB 0.205 41.933 42.059 -0.552 0.000 1.111 560 L HN 0.234 nan 8.230 nan 0.000 0.475 561 G N 1.114 109.935 108.800 0.035 0.000 2.587 561 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.686 561 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.686 561 G C -0.362 174.599 174.900 0.102 0.000 1.236 561 G CA -0.493 44.637 45.100 0.049 0.000 0.820 561 G HN 0.810 nan 8.290 nan 0.000 0.645 562 T N -1.570 113.035 114.554 0.085 0.000 2.813 562 T HA 0.461 4.808 4.350 -0.005 0.000 0.297 562 T C 1.834 176.595 174.700 0.100 0.000 1.036 562 T CA 0.365 62.529 62.100 0.107 0.000 1.044 562 T CB 1.408 70.329 68.868 0.088 0.000 0.993 562 T HN 1.409 nan 8.240 nan 0.000 0.535 563 V N 1.322 121.303 119.914 0.112 0.000 2.332 563 V HA -0.165 3.952 4.120 -0.005 0.000 0.248 563 V C 2.476 178.610 176.094 0.066 0.000 1.055 563 V CA 2.213 64.569 62.300 0.092 0.000 1.038 563 V CB -0.848 31.031 31.823 0.095 0.000 0.651 563 V HN 0.868 nan 8.190 nan 0.000 0.450 564 D N -0.269 120.167 120.400 0.062 0.000 2.178 564 D HA -0.133 4.504 4.640 -0.005 0.000 0.202 564 D C 2.181 178.503 176.300 0.036 0.000 0.974 564 D CA 1.024 55.051 54.000 0.045 0.000 0.841 564 D CB -0.154 40.673 40.800 0.044 0.000 0.953 564 D HN 0.573 nan 8.370 nan 0.000 0.478 565 E N -0.659 119.564 120.200 0.039 0.000 2.358 565 E HA 0.138 4.485 4.350 -0.005 0.000 0.195 565 E C 1.192 177.807 176.600 0.024 0.000 1.010 565 E CA 0.585 57.001 56.400 0.026 0.000 0.856 565 E CB 0.341 30.055 29.700 0.024 0.000 0.795 565 E HN 0.304 nan 8.360 nan 0.000 0.504 566 G N 0.410 109.232 108.800 0.035 0.000 2.175 566 G HA2 -0.155 3.801 3.960 -0.005 0.000 0.182 566 G HA3 -0.155 3.801 3.960 -0.005 0.000 0.182 566 G C 0.345 175.273 174.900 0.047 0.000 1.003 566 G CA -0.355 44.764 45.100 0.033 0.000 0.666 566 G HN 0.479 nan 8.290 nan 0.000 0.506 567 G N -0.212 108.629 108.800 0.069 0.000 2.857 567 G HA2 0.709 4.666 3.960 -0.005 0.000 0.217 567 G HA3 0.709 4.666 3.960 -0.005 0.000 0.217 567 G C 1.044 176.035 174.900 0.151 0.000 1.357 567 G CA -0.152 45.017 45.100 0.114 0.000 1.033 567 G HN 1.024 nan 8.290 nan 0.000 0.571 568 I N -2.360 118.346 120.570 0.226 0.000 4.025 568 I HA 0.430 4.596 4.170 -0.005 0.000 0.336 568 I C -0.133 176.142 176.117 0.264 0.000 1.390 568 I CA -0.198 61.233 61.300 0.218 0.000 1.099 568 I CB 0.301 38.423 38.000 0.204 0.000 1.049 568 I HN 0.147 nan 8.210 nan 0.000 0.394 569 E N 2.689 123.053 120.200 0.274 0.000 2.313 569 E HA 0.441 4.788 4.350 -0.005 0.000 0.276 569 E C -0.599 176.165 176.600 0.273 0.000 1.031 569 E CA -0.422 56.161 56.400 0.305 0.000 0.857 569 E CB 2.035 31.899 29.700 0.274 0.000 1.040 569 E HN 0.341 nan 8.360 nan 0.000 0.408 570 I N 4.976 125.753 120.570 0.344 0.000 2.304 570 I HA 0.200 4.367 4.170 -0.005 0.000 0.291 570 I C -2.195 174.118 176.117 0.326 0.000 1.018 570 I CA -2.476 59.012 61.300 0.313 0.000 1.260 570 I CB 0.919 39.132 38.000 0.355 0.000 1.390 570 I HN 0.159 nan 8.210 nan 0.000 0.475 571 P HA 0.026 nan 4.420 nan 0.000 0.266 571 P C 0.759 178.227 177.300 0.281 0.000 1.195 571 P CA 0.114 63.353 63.100 0.232 0.000 0.768 571 P CB 0.548 32.346 31.700 0.163 0.000 0.838 572 T N 2.025 116.792 114.554 0.355 0.000 2.737 572 T HA -0.235 4.112 4.350 -0.005 0.000 0.269 572 T C 1.778 176.666 174.700 0.314 0.000 1.040 572 T CA 2.072 64.392 62.100 0.368 0.000 1.142 572 T CB -0.621 68.538 68.868 0.485 0.000 0.861 572 T HN 0.474 nan 8.240 nan 0.000 0.456 573 A N 1.559 124.550 122.820 0.285 0.000 1.940 573 A HA -0.150 4.166 4.320 -0.005 0.000 0.219 573 A C 2.182 179.883 177.584 0.195 0.000 1.176 573 A CA 2.123 54.312 52.037 0.253 0.000 0.631 573 A CB -0.512 18.590 19.000 0.169 0.000 0.814 573 A HN 0.406 nan 8.150 nan 0.000 0.446 574 K N 0.377 120.871 120.400 0.157 0.000 2.097 574 K HA -0.004 4.313 4.320 -0.005 0.000 0.205 574 K C 1.565 178.232 176.600 0.111 0.000 1.050 574 K CA 1.554 57.922 56.287 0.134 0.000 0.938 574 K CB -0.542 32.048 32.500 0.150 0.000 0.718 574 K HN 0.519 nan 8.250 nan 0.000 0.442 575 I N -0.252 120.326 120.570 0.015 0.000 2.226 575 I HA -0.224 3.942 4.170 -0.005 0.000 0.245 575 I C 1.684 177.629 176.117 -0.287 0.000 1.100 575 I CA 1.166 62.342 61.300 -0.207 0.000 1.374 575 I CB -0.298 37.311 38.000 -0.652 0.000 1.057 575 I HN 0.043 nan 8.210 nan 0.000 0.413 576 F N 1.006 120.890 119.950 -0.109 0.000 2.234 576 F HA -0.156 4.368 4.527 -0.005 0.000 0.299 576 F C 2.573 178.273 175.800 -0.167 0.000 1.087 576 F CA 1.321 59.228 58.000 -0.155 0.000 1.340 576 F CB -0.490 38.479 39.000 -0.050 0.000 1.031 576 F HN 0.116 nan 8.300 nan 0.000 0.500 577 E N 0.455 120.704 120.200 0.081 0.000 2.051 577 E HA -0.230 4.117 4.350 -0.005 0.000 0.192 577 E C 1.569 178.148 176.600 -0.036 0.000 0.991 577 E CA 1.714 58.132 56.400 0.030 0.000 0.799 577 E CB -0.066 29.671 29.700 0.061 0.000 0.748 577 E HN 0.260 nan 8.360 nan 0.000 0.449 578 D N 0.774 121.155 120.400 -0.032 0.000 2.144 578 D HA -0.155 4.481 4.640 -0.005 0.000 0.200 578 D C 2.066 178.153 176.300 -0.355 0.000 0.978 578 D CA 0.553 54.539 54.000 -0.023 0.000 0.833 578 D CB -0.267 40.704 40.800 0.284 0.000 0.961 578 D HN 0.248 nan 8.370 nan 0.000 0.470 579 L N 0.670 121.414 121.223 -0.798 0.000 1.994 579 L HA -0.266 4.071 4.340 -0.005 0.000 0.208 579 L C 2.588 179.158 176.870 -0.500 0.000 1.071 579 L CA 1.568 55.710 54.840 -1.162 0.000 0.745 579 L CB -0.355 41.058 42.059 -1.076 0.000 0.892 579 L HN -0.034 nan 8.230 nan 0.000 0.431 580 Q N 0.086 119.703 119.800 -0.304 0.000 2.084 580 Q HA -0.304 4.033 4.340 -0.005 0.000 0.202 580 Q C 2.377 178.311 176.000 -0.111 0.000 0.978 580 Q CA 2.169 57.866 55.803 -0.177 0.000 0.844 580 Q CB -0.395 28.278 28.738 -0.109 0.000 0.898 580 Q HN 0.620 nan 8.270 nan 0.000 0.426 581 K N -0.782 119.562 120.400 -0.093 0.000 2.209 581 K HA -0.008 4.309 4.320 -0.005 0.000 0.204 581 K C 1.802 178.390 176.600 -0.020 0.000 1.048 581 K CA 1.200 57.465 56.287 -0.038 0.000 0.940 581 K CB -0.375 32.118 32.500 -0.013 0.000 0.729 581 K HN 0.405 nan 8.250 nan 0.000 0.451 582 A N 0.698 123.494 122.820 -0.041 0.000 2.238 582 A HA 0.077 4.393 4.320 -0.005 0.000 0.208 582 A C 0.673 178.272 177.584 0.026 0.000 1.177 582 A CA 0.224 52.275 52.037 0.023 0.000 0.804 582 A CB -0.178 18.873 19.000 0.085 0.000 0.823 582 A HN 0.251 nan 8.150 nan 0.000 0.482 583 T N 0.000 114.548 114.554 -0.010 0.000 3.816 583 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 583 T CA 0.000 62.107 62.100 0.012 0.000 1.349 583 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 583 T HN 0.000 nan 8.240 nan 0.000 0.658