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 2jec_1_D DATA FIRST_RESID 2 DATA SEQUENCE MADTIVAVEL DSYPNTDIGD PNYPHIGIDI KSIRSKSTAR WNMQTGKVGT DATA SEQUENCE VHISYNSVAK RLSAVVSYSG SSSTTVSYDV DLNNVLPEWV RVGLSATTGL DATA SEQUENCE YKETNTILSW SFTSKLKTNS IADANSLHFS FNQFSQNPKD LILQGDAFTD DATA SEQUENCE SDGNLQLTKV SSSGDPQGNS VGRALFYAPV HIWEKSAVVA SFDATFTFLI DATA SEQUENCE KSPDREPADG ITFFIANTDT SIPSGSGGRL LGLFPDAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.305 176.300 0.008 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 3 A N 1.486 124.315 122.820 0.014 0.000 2.445 3 A HA 0.506 4.826 4.320 0.001 0.000 0.242 3 A C -0.038 177.554 177.584 0.013 0.000 1.075 3 A CA 0.141 52.187 52.037 0.015 0.000 0.777 3 A CB 0.213 19.233 19.000 0.034 0.000 1.013 3 A HN 0.500 nan 8.150 nan 0.000 0.493 4 D N 0.636 121.032 120.400 -0.007 0.000 2.370 4 D HA 0.216 4.857 4.640 0.001 0.000 0.235 4 D C 0.085 176.391 176.300 0.010 0.000 1.228 4 D CA 1.084 55.075 54.000 -0.015 0.000 0.884 4 D CB 0.298 41.059 40.800 -0.065 0.000 1.201 4 D HN 0.417 nan 8.370 nan 0.000 0.456 5 T N 1.844 116.410 114.554 0.020 0.000 2.770 5 T HA 0.456 4.807 4.350 0.001 0.000 0.283 5 T C -0.138 174.583 174.700 0.035 0.000 0.988 5 T CA -0.619 61.509 62.100 0.047 0.000 0.957 5 T CB 0.583 69.485 68.868 0.056 0.000 0.930 5 T HN 0.100 nan 8.240 nan 0.000 0.443 6 I N 3.799 124.401 120.570 0.054 0.000 2.436 6 I HA 0.494 4.665 4.170 0.001 0.000 0.289 6 I C -0.404 175.781 176.117 0.113 0.000 1.010 6 I CA -0.945 60.362 61.300 0.011 0.000 1.098 6 I CB 1.783 39.596 38.000 -0.312 0.000 1.266 6 I HN 0.303 nan 8.210 nan 0.000 0.434 7 V N 4.986 124.958 119.914 0.096 0.000 2.540 7 V HA 0.889 5.010 4.120 0.001 0.000 0.302 7 V C -0.018 176.158 176.094 0.137 0.000 1.035 7 V CA -0.423 61.954 62.300 0.128 0.000 0.873 7 V CB 1.868 33.750 31.823 0.098 0.000 0.992 7 V HN 0.936 nan 8.190 nan 0.000 0.428 8 A N 4.095 127.023 122.820 0.180 0.000 2.572 8 A HA 0.861 5.182 4.320 0.001 0.000 0.295 8 A C -1.422 176.298 177.584 0.227 0.000 1.072 8 A CA -0.539 51.614 52.037 0.194 0.000 0.691 8 A CB 2.130 21.209 19.000 0.131 0.000 1.291 8 A HN 0.594 nan 8.150 nan 0.000 0.404 9 V N 2.567 122.650 119.914 0.281 0.000 2.347 9 V HA 0.374 4.494 4.120 0.001 0.000 0.280 9 V C -0.057 176.131 176.094 0.156 0.000 1.021 9 V CA -0.307 62.134 62.300 0.235 0.000 0.847 9 V CB 0.996 33.002 31.823 0.305 0.000 0.990 9 V HN 0.961 nan 8.190 nan 0.000 0.444 10 E N 5.378 125.624 120.200 0.077 0.000 2.191 10 E HA 0.622 4.972 4.350 0.001 0.000 0.278 10 E C -1.383 175.142 176.600 -0.125 0.000 0.972 10 E CA -0.980 55.417 56.400 -0.004 0.000 0.804 10 E CB 1.745 31.453 29.700 0.013 0.000 1.110 10 E HN 0.325 nan 8.360 nan 0.000 0.394 11 L N 3.188 124.272 121.223 -0.232 0.000 2.287 11 L HA 0.233 4.573 4.340 0.001 0.000 0.280 11 L C -0.604 176.173 176.870 -0.156 0.000 1.055 11 L CA -0.211 54.321 54.840 -0.513 0.000 0.863 11 L CB 0.635 42.148 42.059 -0.910 0.000 1.245 11 L HN 0.612 nan 8.230 nan 0.000 0.432 12 D N 0.611 120.963 120.400 -0.079 0.000 2.443 12 D HA 0.155 4.796 4.640 0.001 0.000 0.221 12 D C 1.042 177.446 176.300 0.173 0.000 1.097 12 D CA -0.031 53.925 54.000 -0.074 0.000 0.865 12 D CB 1.244 41.733 40.800 -0.518 0.000 1.034 12 D HN 0.478 nan 8.370 nan 0.000 0.511 13 S N 2.958 118.854 115.700 0.327 0.000 2.527 13 S HA -0.034 4.437 4.470 0.001 0.000 0.222 13 S C 0.561 175.278 174.600 0.195 0.000 0.985 13 S CA 0.019 58.357 58.200 0.230 0.000 0.921 13 S CB -0.098 63.214 63.200 0.187 0.000 0.772 13 S HN 0.499 nan 8.310 nan 0.000 0.529 14 Y N 2.725 123.085 120.300 0.100 0.000 2.338 14 Y HA 0.506 5.058 4.550 0.002 0.000 0.328 14 Y C -3.176 172.809 175.900 0.141 0.000 0.965 14 Y CA -2.747 55.419 58.100 0.110 0.000 1.208 14 Y CB 1.608 40.139 38.460 0.119 0.000 1.132 14 Y HN -0.010 nan 8.280 nan 0.000 0.469 15 P HA 0.152 nan 4.420 nan 0.000 0.269 15 P C -1.305 175.872 177.300 -0.205 0.000 1.252 15 P CA 0.177 63.170 63.100 -0.178 0.000 0.780 15 P CB 0.239 31.801 31.700 -0.231 0.000 0.829 16 N N 1.286 120.009 118.700 0.038 0.000 3.105 16 N HA 0.072 4.813 4.740 0.001 0.000 0.256 16 N C 1.164 176.675 175.510 0.002 0.000 1.174 16 N CA -0.233 52.870 53.050 0.087 0.000 1.030 16 N CB 0.142 38.725 38.487 0.159 0.000 1.305 16 N HN 0.338 nan 8.380 nan 0.000 0.509 17 T N -2.596 111.932 114.554 -0.044 0.000 2.962 17 T HA -0.189 4.161 4.350 0.001 0.000 0.270 17 T C 1.385 176.059 174.700 -0.044 0.000 1.088 17 T CA 0.939 62.996 62.100 -0.072 0.000 1.127 17 T CB -0.088 68.729 68.868 -0.084 0.000 0.883 17 T HN 0.394 nan 8.240 nan 0.000 0.493 18 D N 2.859 123.250 120.400 -0.015 0.000 2.269 18 D HA -0.093 4.548 4.640 0.001 0.000 0.208 18 D C 1.596 177.886 176.300 -0.017 0.000 0.963 18 D CA 0.637 54.631 54.000 -0.010 0.000 0.864 18 D CB -0.559 40.245 40.800 0.007 0.000 0.936 18 D HN 0.760 nan 8.370 nan 0.000 0.505 19 I N -4.671 115.890 120.570 -0.016 0.000 3.816 19 I HA 0.626 4.797 4.170 0.001 0.000 0.334 19 I C 1.136 177.224 176.117 -0.049 0.000 1.551 19 I CA -0.225 61.057 61.300 -0.029 0.000 1.153 19 I CB 0.589 38.578 38.000 -0.018 0.000 1.197 19 I HN 0.032 nan 8.210 nan 0.000 0.439 20 G N 0.408 109.171 108.800 -0.063 0.000 2.175 20 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 20 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 20 G C -0.173 174.646 174.900 -0.136 0.000 0.982 20 G CA 0.049 45.095 45.100 -0.090 0.000 0.641 20 G HN 0.490 nan 8.290 nan 0.000 0.527 21 D N 2.207 122.525 120.400 -0.136 0.000 2.443 21 D HA 0.386 5.027 4.640 0.001 0.000 0.239 21 D C -1.248 174.819 176.300 -0.387 0.000 1.136 21 D CA -0.627 53.215 54.000 -0.263 0.000 0.879 21 D CB 1.011 41.741 40.800 -0.117 0.000 1.195 21 D HN 0.254 nan 8.370 nan 0.000 0.443 22 P HA -0.001 nan 4.420 nan 0.000 0.272 22 P C -0.074 176.777 177.300 -0.749 0.000 1.240 22 P CA -0.284 62.374 63.100 -0.737 0.000 0.791 22 P CB 0.561 31.616 31.700 -1.075 0.000 0.978 23 N N 0.874 119.201 118.700 -0.622 0.000 3.091 23 N HA 0.048 4.788 4.740 0.001 0.000 0.301 23 N C -0.997 174.426 175.510 -0.145 0.000 1.325 23 N CA -0.369 52.506 53.050 -0.292 0.000 1.143 23 N CB -0.523 37.898 38.487 -0.110 0.000 1.450 23 N HN 0.332 nan 8.380 nan 0.000 0.542 24 Y N -3.375 116.927 120.300 0.003 0.000 2.662 24 Y HA 0.491 5.041 4.550 0.001 0.000 0.334 24 Y C -3.125 172.893 175.900 0.197 0.000 1.185 24 Y CA -2.713 55.416 58.100 0.049 0.000 1.074 24 Y CB -0.108 38.378 38.460 0.043 0.000 1.330 24 Y HN -0.028 nan 8.280 nan 0.000 0.458 25 P HA 0.152 nan 4.420 nan 0.000 0.266 25 P C -0.864 176.811 177.300 0.624 0.000 1.195 25 P CA 0.828 64.131 63.100 0.337 0.000 0.768 25 P CB 0.207 31.904 31.700 -0.007 0.000 0.838 26 H N 1.194 120.576 119.070 0.520 0.000 3.016 26 H HA 0.511 5.068 4.556 0.002 0.000 0.362 26 H C -1.242 174.294 175.328 0.347 0.000 1.233 26 H CA -1.102 55.225 56.048 0.464 0.000 1.124 26 H CB 0.931 30.869 29.762 0.293 0.000 1.850 26 H HN 0.301 nan 8.280 nan 0.000 0.549 27 I N 1.065 121.790 120.570 0.258 0.000 2.428 27 I HA 0.621 4.792 4.170 0.001 0.000 0.296 27 I C -0.186 176.016 176.117 0.143 0.000 0.985 27 I CA -0.190 61.126 61.300 0.026 0.000 1.260 27 I CB 1.195 39.139 38.000 -0.093 0.000 1.389 27 I HN 0.853 nan 8.210 nan 0.000 0.484 28 G N 6.943 115.803 108.800 0.101 0.000 2.660 28 G HA2 0.602 4.563 3.960 0.001 0.000 0.294 28 G HA3 0.602 4.563 3.960 0.001 0.000 0.294 28 G C -1.549 173.410 174.900 0.098 0.000 1.369 28 G CA -0.603 44.577 45.100 0.133 0.000 0.912 28 G HN 0.542 nan 8.290 nan 0.000 0.479 29 I N 1.427 122.039 120.570 0.071 0.000 2.330 29 I HA 0.267 4.437 4.170 0.001 0.000 0.289 29 I C -1.041 175.081 176.117 0.009 0.000 1.001 29 I CA -0.661 60.684 61.300 0.075 0.000 1.193 29 I CB 1.814 39.880 38.000 0.110 0.000 1.345 29 I HN 0.190 nan 8.210 nan 0.000 0.461 30 D N 7.856 128.304 120.400 0.080 0.000 2.349 30 D HA 0.412 5.053 4.640 0.001 0.000 0.232 30 D C -0.338 176.035 176.300 0.122 0.000 1.071 30 D CA -0.137 53.912 54.000 0.081 0.000 0.832 30 D CB 2.047 42.961 40.800 0.190 0.000 1.086 30 D HN 0.175 nan 8.370 nan 0.000 0.504 31 I N 2.557 123.159 120.570 0.053 0.000 2.428 31 I HA 0.135 4.306 4.170 0.001 0.000 0.279 31 I C 0.607 176.784 176.117 0.100 0.000 1.040 31 I CA -0.457 60.905 61.300 0.104 0.000 1.171 31 I CB 0.613 38.680 38.000 0.112 0.000 1.312 31 I HN 0.432 nan 8.210 nan 0.000 0.470 32 K N 1.658 122.185 120.400 0.210 0.000 3.130 32 K HA -0.197 4.123 4.320 0.001 0.000 0.282 32 K C 0.151 176.762 176.600 0.018 0.000 1.145 32 K CA 0.888 57.319 56.287 0.240 0.000 0.831 32 K CB -0.859 31.720 32.500 0.132 0.000 1.226 32 K HN 0.609 nan 8.250 nan 0.000 0.478 33 S N -0.706 114.801 115.700 -0.321 0.000 2.542 33 S HA 0.394 4.864 4.470 0.001 0.000 0.276 33 S C 0.168 174.135 174.600 -1.055 0.000 1.148 33 S CA -0.814 56.899 58.200 -0.813 0.000 0.886 33 S CB 1.413 64.399 63.200 -0.357 0.000 1.109 33 S HN 0.184 nan 8.310 nan 0.000 0.458 34 I N 3.441 123.239 120.570 -1.287 0.000 2.700 34 I HA 0.117 4.288 4.170 0.001 0.000 0.261 34 I C 1.008 176.986 176.117 -0.232 0.000 1.219 34 I CA 1.209 62.199 61.300 -0.517 0.000 1.463 34 I CB -0.157 37.692 38.000 -0.252 0.000 1.092 34 I HN 0.555 nan 8.210 nan 0.000 0.452 35 R N 1.020 121.365 120.500 -0.259 0.000 2.308 35 R HA 0.236 4.576 4.340 0.001 0.000 0.325 35 R C 0.332 176.550 176.300 -0.138 0.000 1.161 35 R CA -0.193 55.815 56.100 -0.153 0.000 1.022 35 R CB 0.109 30.322 30.300 -0.145 0.000 1.091 35 R HN 0.171 nan 8.270 nan 0.000 0.497 36 S N 2.901 118.549 115.700 -0.088 0.000 2.558 36 S HA -0.032 4.439 4.470 0.001 0.000 0.293 36 S C 1.191 175.693 174.600 -0.163 0.000 1.292 36 S CA -0.117 58.031 58.200 -0.088 0.000 1.063 36 S CB 0.623 63.819 63.200 -0.006 0.000 0.831 36 S HN 0.439 nan 8.310 nan 0.000 0.499 37 K N 1.188 121.412 120.400 -0.295 0.000 2.288 37 K HA 0.103 4.423 4.320 0.001 0.000 0.201 37 K C 0.742 177.111 176.600 -0.385 0.000 1.048 37 K CA 0.479 56.463 56.287 -0.506 0.000 0.956 37 K CB -0.024 31.732 32.500 -1.240 0.000 0.746 37 K HN 0.457 nan 8.250 nan 0.000 0.461 38 S N 0.127 115.688 115.700 -0.231 0.000 2.543 38 S HA 0.391 4.862 4.470 0.001 0.000 0.271 38 S C -1.012 173.604 174.600 0.027 0.000 1.148 38 S CA -0.649 57.524 58.200 -0.045 0.000 0.914 38 S CB 1.463 64.696 63.200 0.055 0.000 1.096 38 S HN 0.287 nan 8.310 nan 0.000 0.471 39 T N 0.824 115.420 114.554 0.070 0.000 2.887 39 T HA 0.948 5.299 4.350 0.001 0.000 0.292 39 T C -0.613 174.191 174.700 0.172 0.000 1.087 39 T CA -0.614 61.569 62.100 0.138 0.000 1.009 39 T CB 1.548 70.487 68.868 0.118 0.000 1.203 39 T HN 1.260 nan 8.240 nan 0.000 0.518 40 A N 0.995 123.958 122.820 0.238 0.000 2.549 40 A HA 0.784 5.105 4.320 0.001 0.000 0.297 40 A C -0.368 177.422 177.584 0.344 0.000 1.061 40 A CA -1.053 51.125 52.037 0.236 0.000 0.690 40 A CB 1.568 20.667 19.000 0.165 0.000 1.287 40 A HN 1.057 nan 8.150 nan 0.000 0.402 41 R N 0.930 121.586 120.500 0.261 0.000 2.489 41 R HA 0.169 4.509 4.340 0.001 0.000 0.287 41 R C -1.132 175.361 176.300 0.322 0.000 1.053 41 R CA -0.045 56.188 56.100 0.222 0.000 1.036 41 R CB 0.375 30.524 30.300 -0.252 0.000 0.966 41 R HN 0.708 nan 8.270 nan 0.000 0.432 42 W N 6.604 128.020 121.300 0.194 0.000 2.314 42 W HA 0.282 4.942 4.660 0.000 0.000 0.310 42 W C -1.163 175.450 176.519 0.157 0.000 1.075 42 W CA -1.405 56.042 57.345 0.171 0.000 1.253 42 W CB 0.786 30.349 29.460 0.173 0.000 1.238 42 W HN 0.501 nan 8.180 nan 0.000 0.440 43 N N 7.739 126.599 118.700 0.267 0.000 2.555 43 N HA 0.110 4.850 4.740 0.001 0.000 0.244 43 N C 0.182 175.635 175.510 -0.096 0.000 1.114 43 N CA 0.031 53.103 53.050 0.036 0.000 0.963 43 N CB 0.386 38.925 38.487 0.087 0.000 1.276 43 N HN 0.372 nan 8.380 nan 0.000 0.510 44 M N 1.025 120.327 119.600 -0.496 0.000 2.252 44 M HA 0.001 4.482 4.480 0.001 0.000 0.333 44 M C 0.563 176.648 176.300 -0.359 0.000 1.111 44 M CA 0.788 55.725 55.300 -0.606 0.000 1.140 44 M CB 0.468 32.597 32.600 -0.784 0.000 1.538 44 M HN 0.176 nan 8.290 nan 0.000 0.448 45 Q N 1.852 121.383 119.800 -0.448 0.000 2.965 45 Q HA 0.221 4.562 4.340 0.001 0.000 0.288 45 Q C -0.909 174.938 176.000 -0.254 0.000 0.974 45 Q CA -0.306 55.178 55.803 -0.532 0.000 0.849 45 Q CB 0.951 29.067 28.738 -1.037 0.000 1.280 45 Q HN 0.649 nan 8.270 nan 0.000 0.441 46 T N 0.147 114.627 114.554 -0.124 0.000 2.905 46 T HA 0.119 4.470 4.350 0.001 0.000 0.299 46 T C 1.325 176.017 174.700 -0.013 0.000 1.024 46 T CA 1.424 63.515 62.100 -0.014 0.000 1.151 46 T CB 0.587 69.439 68.868 -0.026 0.000 0.987 46 T HN 0.896 nan 8.240 nan 0.000 0.535 47 G N 2.216 111.042 108.800 0.042 0.000 2.179 47 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 47 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 47 G C 0.071 174.987 174.900 0.026 0.000 0.977 47 G CA -0.095 45.024 45.100 0.032 0.000 0.641 47 G HN 0.596 nan 8.290 nan 0.000 0.533 48 K N 0.345 120.756 120.400 0.018 0.000 2.259 48 K HA 0.657 4.978 4.320 0.001 0.000 0.249 48 K C 0.192 176.857 176.600 0.108 0.000 0.942 48 K CA -0.862 55.440 56.287 0.025 0.000 0.816 48 K CB 2.388 34.844 32.500 -0.074 0.000 1.155 48 K HN 0.099 nan 8.250 nan 0.000 0.428 49 V N 1.946 121.902 119.914 0.069 0.000 2.479 49 V HA 0.253 4.374 4.120 0.001 0.000 0.281 49 V C 0.913 176.925 176.094 -0.136 0.000 1.031 49 V CA -0.108 62.162 62.300 -0.050 0.000 1.038 49 V CB 0.768 32.574 31.823 -0.030 0.000 0.981 49 V HN 0.846 nan 8.190 nan 0.000 0.478 50 G N 3.405 111.757 108.800 -0.747 0.000 2.471 50 G HA2 0.665 4.625 3.960 0.001 0.000 0.332 50 G HA3 0.665 4.625 3.960 0.001 0.000 0.332 50 G C -0.638 173.741 174.900 -0.869 0.000 1.176 50 G CA -0.434 43.954 45.100 -1.186 0.000 0.949 50 G HN 0.591 nan 8.290 nan 0.000 0.488 51 T N -0.011 114.239 114.554 -0.507 0.000 2.848 51 T HA 0.534 4.884 4.350 0.001 0.000 0.285 51 T C -0.615 173.838 174.700 -0.410 0.000 0.995 51 T CA -0.300 61.579 62.100 -0.369 0.000 0.970 51 T CB 1.816 70.510 68.868 -0.289 0.000 0.976 51 T HN 0.360 nan 8.240 nan 0.000 0.441 52 V N 3.552 123.070 119.914 -0.660 0.000 2.495 52 V HA 0.486 4.607 4.120 0.001 0.000 0.298 52 V C -0.939 174.711 176.094 -0.740 0.000 1.031 52 V CA -0.912 60.964 62.300 -0.708 0.000 0.871 52 V CB 1.539 32.700 31.823 -1.103 0.000 0.988 52 V HN 0.917 nan 8.190 nan 0.000 0.432 53 H N 4.067 123.002 119.070 -0.224 0.000 2.547 53 H HA 0.718 5.275 4.556 0.001 0.000 0.342 53 H C -0.766 174.504 175.328 -0.097 0.000 1.048 53 H CA -0.357 55.607 56.048 -0.141 0.000 1.204 53 H CB 1.676 31.377 29.762 -0.101 0.000 1.493 53 H HN 0.522 nan 8.280 nan 0.000 0.511 54 I N 2.463 123.050 120.570 0.028 0.000 2.509 54 I HA 0.466 4.637 4.170 0.001 0.000 0.293 54 I C -0.438 175.713 176.117 0.057 0.000 1.020 54 I CA -0.507 60.830 61.300 0.061 0.000 1.088 54 I CB 1.753 39.790 38.000 0.061 0.000 1.267 54 I HN 0.645 nan 8.210 nan 0.000 0.430 55 S N 4.972 120.686 115.700 0.023 0.000 2.556 55 S HA 0.759 5.230 4.470 0.001 0.000 0.271 55 S C -1.345 173.142 174.600 -0.188 0.000 1.135 55 S CA -0.782 57.349 58.200 -0.117 0.000 0.858 55 S CB 2.174 65.313 63.200 -0.102 0.000 1.114 55 S HN 0.653 nan 8.310 nan 0.000 0.468 56 Y N 1.772 121.693 120.300 -0.631 0.000 2.558 56 Y HA 0.605 5.156 4.550 0.001 0.000 0.333 56 Y C -1.797 173.837 175.900 -0.443 0.000 1.125 56 Y CA -0.508 57.248 58.100 -0.573 0.000 1.039 56 Y CB 1.582 39.513 38.460 -0.882 0.000 1.331 56 Y HN 1.127 nan 8.280 nan 0.000 0.456 57 N N 1.365 119.434 118.700 -1.053 0.000 2.494 57 N HA 0.186 4.927 4.740 0.001 0.000 0.270 57 N C -0.729 174.163 175.510 -1.029 0.000 1.285 57 N CA -0.159 52.405 53.050 -0.811 0.000 0.812 57 N CB 1.802 40.069 38.487 -0.368 0.000 1.557 57 N HN 0.643 nan 8.380 nan 0.000 0.487 58 S N -0.291 115.132 115.700 -0.462 0.000 2.561 58 S HA 0.004 4.475 4.470 0.001 0.000 0.225 58 S C 1.412 175.887 174.600 -0.207 0.000 0.977 58 S CA 0.443 58.479 58.200 -0.273 0.000 0.926 58 S CB -0.268 62.926 63.200 -0.010 0.000 0.769 58 S HN 0.370 nan 8.310 nan 0.000 0.533 59 V N 1.757 121.555 119.914 -0.193 0.000 2.374 59 V HA 0.148 4.269 4.120 0.001 0.000 0.241 59 V C 3.057 179.055 176.094 -0.161 0.000 1.034 59 V CA 1.349 63.573 62.300 -0.126 0.000 1.037 59 V CB -1.260 30.510 31.823 -0.088 0.000 0.682 59 V HN 0.589 nan 8.190 nan 0.000 0.463 60 A N -0.969 121.721 122.820 -0.217 0.000 1.969 60 A HA -0.150 4.171 4.320 0.001 0.000 0.218 60 A C 1.324 178.783 177.584 -0.208 0.000 1.169 60 A CA 1.237 53.156 52.037 -0.197 0.000 0.635 60 A CB -0.415 18.461 19.000 -0.207 0.000 0.810 60 A HN 0.589 nan 8.150 nan 0.000 0.445 61 K N -1.560 118.642 120.400 -0.330 0.000 3.257 61 K HA -0.186 4.135 4.320 0.001 0.000 0.270 61 K C -0.063 176.508 176.600 -0.048 0.000 0.984 61 K CA 1.023 57.194 56.287 -0.194 0.000 0.739 61 K CB -1.282 31.169 32.500 -0.080 0.000 1.351 61 K HN 0.652 nan 8.250 nan 0.000 0.463 62 R N 1.502 121.952 120.500 -0.083 0.000 2.507 62 R HA 0.249 4.590 4.340 0.001 0.000 0.298 62 R C -1.308 175.079 176.300 0.144 0.000 1.087 62 R CA -0.864 55.252 56.100 0.027 0.000 0.917 62 R CB 0.780 31.056 30.300 -0.040 0.000 1.173 62 R HN 0.123 nan 8.270 nan 0.000 0.472 63 L N 3.216 124.605 121.223 0.277 0.000 2.313 63 L HA 0.448 4.789 4.340 0.001 0.000 0.282 63 L C -1.078 175.910 176.870 0.196 0.000 1.092 63 L CA 0.696 55.713 54.840 0.294 0.000 0.831 63 L CB 1.444 43.685 42.059 0.303 0.000 1.159 63 L HN 0.577 nan 8.230 nan 0.000 0.442 64 S N 3.504 119.288 115.700 0.141 0.000 2.568 64 S HA 0.973 5.443 4.470 0.001 0.000 0.293 64 S C -0.862 173.797 174.600 0.099 0.000 1.089 64 S CA -0.351 57.911 58.200 0.103 0.000 0.945 64 S CB 1.862 65.091 63.200 0.049 0.000 1.077 64 S HN 0.958 nan 8.310 nan 0.000 0.485 65 A N 1.145 124.015 122.820 0.083 0.000 2.549 65 A HA 0.879 5.200 4.320 0.001 0.000 0.297 65 A C -1.459 176.142 177.584 0.029 0.000 1.061 65 A CA -0.776 51.295 52.037 0.057 0.000 0.690 65 A CB 1.652 20.692 19.000 0.065 0.000 1.287 65 A HN 0.865 nan 8.150 nan 0.000 0.402 66 V N 1.940 121.861 119.914 0.011 0.000 2.760 66 V HA 0.735 4.855 4.120 0.001 0.000 0.309 66 V C -1.361 174.704 176.094 -0.047 0.000 1.077 66 V CA -0.408 61.898 62.300 0.011 0.000 0.910 66 V CB 1.966 33.818 31.823 0.049 0.000 1.008 66 V HN 0.969 nan 8.190 nan 0.000 0.424 67 V N 5.863 125.735 119.914 -0.071 0.000 2.604 67 V HA 0.913 5.034 4.120 0.001 0.000 0.305 67 V C -0.066 175.981 176.094 -0.078 0.000 1.043 67 V CA 0.055 62.271 62.300 -0.140 0.000 0.888 67 V CB 1.924 33.587 31.823 -0.267 0.000 0.995 67 V HN 1.167 nan 8.190 nan 0.000 0.429 68 S N 3.199 118.793 115.700 -0.177 0.000 2.638 68 S HA 0.861 5.332 4.470 0.001 0.000 0.274 68 S C -1.659 172.732 174.600 -0.349 0.000 1.157 68 S CA -0.794 57.334 58.200 -0.119 0.000 0.826 68 S CB 1.869 65.072 63.200 0.004 0.000 1.139 68 S HN 0.458 nan 8.310 nan 0.000 0.474 69 Y N -0.122 120.216 120.300 0.062 0.000 2.581 69 Y HA 0.654 5.205 4.550 0.001 0.000 0.345 69 Y C 0.646 176.558 175.900 0.021 0.000 1.036 69 Y CA -0.917 57.196 58.100 0.021 0.000 1.042 69 Y CB 2.009 40.495 38.460 0.044 0.000 1.289 69 Y HN 0.818 nan 8.280 nan 0.000 0.471 70 S N 1.087 116.884 115.700 0.162 0.000 2.626 70 S HA 0.268 4.738 4.470 0.001 0.000 0.303 70 S C 1.148 175.806 174.600 0.097 0.000 1.256 70 S CA 1.311 59.569 58.200 0.098 0.000 1.069 70 S CB -0.558 62.684 63.200 0.070 0.000 0.807 70 S HN 1.380 nan 8.310 nan 0.000 0.500 71 G N 3.622 112.466 108.800 0.073 0.000 2.168 71 G HA2 -0.219 3.742 3.960 0.001 0.000 0.257 71 G HA3 -0.219 3.742 3.960 0.001 0.000 0.257 71 G C 0.083 175.024 174.900 0.068 0.000 0.997 71 G CA 0.386 45.520 45.100 0.058 0.000 0.708 71 G HN 0.934 nan 8.290 nan 0.000 0.520 72 S N -0.668 115.094 115.700 0.102 0.000 2.568 72 S HA 0.785 5.256 4.470 0.001 0.000 0.293 72 S C 0.366 175.036 174.600 0.117 0.000 1.089 72 S CA -0.024 58.247 58.200 0.118 0.000 0.945 72 S CB 1.881 65.190 63.200 0.182 0.000 1.077 72 S HN 1.297 nan 8.310 nan 0.000 0.485 73 S N 1.531 117.293 115.700 0.105 0.000 2.584 73 S HA 0.438 4.909 4.470 0.001 0.000 0.270 73 S C 0.403 175.078 174.600 0.124 0.000 1.346 73 S CA -0.657 57.599 58.200 0.093 0.000 1.018 73 S CB 0.327 63.572 63.200 0.075 0.000 0.899 73 S HN 0.822 nan 8.310 nan 0.000 0.542 74 S N 0.730 116.487 115.700 0.096 0.000 2.687 74 S HA 0.687 5.157 4.470 0.001 0.000 0.283 74 S C -0.356 174.308 174.600 0.106 0.000 1.170 74 S CA -0.761 57.498 58.200 0.099 0.000 1.008 74 S CB 1.086 64.324 63.200 0.063 0.000 1.026 74 S HN 0.778 nan 8.310 nan 0.000 0.541 75 T N 1.819 116.440 114.554 0.111 0.000 2.824 75 T HA 0.706 5.056 4.350 0.001 0.000 0.282 75 T C -0.438 174.304 174.700 0.070 0.000 0.993 75 T CA -0.586 61.581 62.100 0.111 0.000 0.967 75 T CB 1.521 70.497 68.868 0.180 0.000 0.960 75 T HN 0.947 nan 8.240 nan 0.000 0.441 76 T N -0.418 114.177 114.554 0.068 0.000 2.908 76 T HA 0.839 5.190 4.350 0.001 0.000 0.290 76 T C -0.864 173.880 174.700 0.073 0.000 1.034 76 T CA -0.885 61.249 62.100 0.057 0.000 1.010 76 T CB 1.823 70.719 68.868 0.046 0.000 1.068 76 T HN 0.468 nan 8.240 nan 0.000 0.481 77 V N 0.974 120.934 119.914 0.076 0.000 2.888 77 V HA 0.785 4.906 4.120 0.001 0.000 0.309 77 V C -1.157 175.004 176.094 0.111 0.000 1.114 77 V CA -0.285 62.074 62.300 0.098 0.000 0.940 77 V CB 2.394 34.282 31.823 0.107 0.000 1.021 77 V HN 1.239 nan 8.190 nan 0.000 0.426 78 S N 4.347 120.126 115.700 0.132 0.000 2.595 78 S HA 0.818 5.289 4.470 0.001 0.000 0.281 78 S C -1.995 172.753 174.600 0.247 0.000 1.117 78 S CA -0.461 57.832 58.200 0.155 0.000 0.873 78 S CB 1.973 65.233 63.200 0.100 0.000 1.108 78 S HN 0.848 nan 8.310 nan 0.000 0.477 79 Y N 1.227 121.575 120.300 0.081 0.000 2.399 79 Y HA 0.347 4.898 4.550 0.001 0.000 0.327 79 Y C -1.799 174.153 175.900 0.086 0.000 1.111 79 Y CA -1.093 57.054 58.100 0.078 0.000 1.047 79 Y CB 1.111 39.622 38.460 0.084 0.000 1.259 79 Y HN 0.545 nan 8.280 nan 0.000 0.434 80 D N 4.839 124.973 120.400 -0.443 0.000 2.339 80 D HA 0.427 5.067 4.640 0.001 0.000 0.256 80 D C -0.982 174.990 176.300 -0.546 0.000 1.214 80 D CA 0.644 54.422 54.000 -0.370 0.000 0.877 80 D CB 1.556 42.205 40.800 -0.252 0.000 1.111 80 D HN 0.362 nan 8.370 nan 0.000 0.478 81 V N 2.554 122.348 119.914 -0.199 0.000 2.950 81 V HA 0.139 4.260 4.120 0.001 0.000 0.295 81 V C -1.697 174.443 176.094 0.077 0.000 1.297 81 V CA -0.913 61.332 62.300 -0.092 0.000 0.962 81 V CB 2.508 34.340 31.823 0.015 0.000 1.081 81 V HN 0.355 nan 8.190 nan 0.000 0.432 82 D N 5.433 125.851 120.400 0.030 0.000 2.365 82 D HA 0.263 4.904 4.640 0.001 0.000 0.237 82 D C 1.108 177.418 176.300 0.017 0.000 1.190 82 D CA 0.009 54.034 54.000 0.041 0.000 0.867 82 D CB 1.266 42.037 40.800 -0.047 0.000 1.050 82 D HN 0.600 nan 8.370 nan 0.000 0.491 83 L N 3.356 124.595 121.223 0.026 0.000 2.275 83 L HA -0.135 4.206 4.340 0.001 0.000 0.215 83 L C 1.730 178.558 176.870 -0.070 0.000 1.119 83 L CA 0.363 55.148 54.840 -0.091 0.000 0.790 83 L CB -0.246 41.611 42.059 -0.337 0.000 0.919 83 L HN 0.355 nan 8.230 nan 0.000 0.443 84 N N 0.271 118.883 118.700 -0.146 0.000 2.289 84 N HA -0.153 4.588 4.740 0.001 0.000 0.184 84 N C 1.236 176.673 175.510 -0.121 0.000 1.016 84 N CA 0.962 53.871 53.050 -0.235 0.000 0.872 84 N CB -0.428 37.671 38.487 -0.647 0.000 0.973 84 N HN 0.353 nan 8.380 nan 0.000 0.433 85 N N 0.053 118.702 118.700 -0.085 0.000 2.461 85 N HA 0.029 4.770 4.740 0.001 0.000 0.188 85 N C 1.210 176.724 175.510 0.006 0.000 1.134 85 N CA 0.166 53.197 53.050 -0.031 0.000 0.878 85 N CB 0.535 39.007 38.487 -0.024 0.000 0.972 85 N HN 0.122 nan 8.380 nan 0.000 0.456 86 V N -0.691 119.230 119.914 0.011 0.000 3.029 86 V HA 0.248 4.369 4.120 0.001 0.000 0.230 86 V C 0.774 176.896 176.094 0.046 0.000 1.254 86 V CA 0.202 62.524 62.300 0.038 0.000 1.276 86 V CB 0.484 32.336 31.823 0.048 0.000 1.080 86 V HN -0.031 nan 8.190 nan 0.000 0.495 87 L N 2.114 123.360 121.223 0.039 0.000 2.375 87 L HA 0.454 4.795 4.340 0.001 0.000 0.268 87 L C -2.080 174.837 176.870 0.079 0.000 1.058 87 L CA -1.669 53.205 54.840 0.056 0.000 0.803 87 L CB 0.980 43.068 42.059 0.048 0.000 1.212 87 L HN 0.161 nan 8.230 nan 0.000 0.451 88 P HA 0.090 nan 4.420 nan 0.000 0.275 88 P C -0.178 177.226 177.300 0.172 0.000 1.266 88 P CA -0.321 62.863 63.100 0.139 0.000 0.793 88 P CB 0.720 32.509 31.700 0.149 0.000 1.074 89 E N -0.790 119.539 120.200 0.216 0.000 2.208 89 E HA -0.099 4.251 4.350 0.001 0.000 0.193 89 E C -0.134 176.529 176.600 0.105 0.000 0.988 89 E CA 1.129 57.647 56.400 0.198 0.000 0.828 89 E CB -0.010 29.831 29.700 0.234 0.000 0.763 89 E HN 0.456 nan 8.360 nan 0.000 0.478 90 W N 0.820 122.241 121.300 0.202 0.000 2.573 90 W HA 0.347 5.008 4.660 0.002 0.000 0.326 90 W C -0.246 176.325 176.519 0.087 0.000 1.049 90 W CA -0.770 56.660 57.345 0.143 0.000 1.220 90 W CB 1.321 30.807 29.460 0.043 0.000 1.373 90 W HN -0.271 nan 8.180 nan 0.000 0.507 91 V N 0.298 120.394 119.914 0.303 0.000 3.158 91 V HA 0.696 4.817 4.120 0.001 0.000 0.311 91 V C -0.613 175.541 176.094 0.100 0.000 1.181 91 V CA -1.818 60.569 62.300 0.145 0.000 1.054 91 V CB 2.064 33.920 31.823 0.054 0.000 1.085 91 V HN 0.563 nan 8.190 nan 0.000 0.446 92 R N 0.070 120.560 120.500 -0.016 0.000 2.778 92 R HA 0.852 5.193 4.340 0.001 0.000 0.277 92 R C -1.110 175.034 176.300 -0.260 0.000 0.977 92 R CA -0.624 55.425 56.100 -0.086 0.000 0.950 92 R CB 2.274 32.514 30.300 -0.100 0.000 1.165 92 R HN 0.972 nan 8.270 nan 0.000 0.474 93 V N -1.225 118.519 119.914 -0.283 0.000 2.715 93 V HA 1.001 5.122 4.120 0.001 0.000 0.310 93 V C -0.088 175.802 176.094 -0.340 0.000 1.054 93 V CA -0.462 61.549 62.300 -0.481 0.000 0.928 93 V CB 1.674 33.199 31.823 -0.498 0.000 1.007 93 V HN 0.897 nan 8.190 nan 0.000 0.437 94 G N 2.451 110.775 108.800 -0.792 0.000 2.649 94 G HA2 0.670 4.631 3.960 0.001 0.000 0.290 94 G HA3 0.670 4.631 3.960 0.001 0.000 0.290 94 G C -1.858 172.605 174.900 -0.728 0.000 1.426 94 G CA -1.032 43.658 45.100 -0.683 0.000 0.794 94 G HN 0.892 nan 8.290 nan 0.000 0.483 95 L N 0.963 121.872 121.223 -0.523 0.000 2.346 95 L HA 0.751 5.092 4.340 0.001 0.000 0.274 95 L C 0.376 177.189 176.870 -0.095 0.000 1.007 95 L CA -0.880 53.710 54.840 -0.417 0.000 0.818 95 L CB 2.260 43.853 42.059 -0.778 0.000 1.284 95 L HN 0.739 nan 8.230 nan 0.000 0.424 96 S N 1.530 117.177 115.700 -0.089 0.000 2.634 96 S HA 0.991 5.462 4.470 0.001 0.000 0.296 96 S C -0.807 173.683 174.600 -0.184 0.000 1.104 96 S CA -0.490 57.620 58.200 -0.151 0.000 0.920 96 S CB 2.594 65.617 63.200 -0.295 0.000 1.111 96 S HN 0.902 nan 8.310 nan 0.000 0.493 97 A N 0.879 123.606 122.820 -0.155 0.000 2.612 97 A HA 0.901 5.222 4.320 0.001 0.000 0.293 97 A C -0.386 177.145 177.584 -0.089 0.000 1.075 97 A CA -0.424 51.542 52.037 -0.119 0.000 0.680 97 A CB 1.136 20.068 19.000 -0.113 0.000 1.279 97 A HN 1.807 nan 8.150 nan 0.000 0.411 98 T N -1.488 113.031 114.554 -0.058 0.000 2.864 98 T HA 0.888 5.239 4.350 0.001 0.000 0.299 98 T C -0.200 174.487 174.700 -0.022 0.000 1.166 98 T CA -0.010 62.064 62.100 -0.044 0.000 1.007 98 T CB 1.502 70.341 68.868 -0.049 0.000 1.219 98 T HN 1.887 nan 8.240 nan 0.000 0.506 99 T N -2.048 112.489 114.554 -0.028 0.000 2.907 99 T HA 0.892 5.243 4.350 0.001 0.000 0.290 99 T C 0.389 175.049 174.700 -0.065 0.000 1.066 99 T CA -0.203 61.879 62.100 -0.030 0.000 1.012 99 T CB 1.662 70.524 68.868 -0.010 0.000 1.184 99 T HN 1.167 nan 8.240 nan 0.000 0.522 100 G N -0.140 108.597 108.800 -0.105 0.000 3.382 100 G HA2 0.451 4.412 3.960 0.001 0.000 0.183 100 G HA3 0.451 4.412 3.960 0.001 0.000 0.183 100 G C 0.435 175.219 174.900 -0.194 0.000 1.246 100 G CA -0.099 44.908 45.100 -0.153 0.000 0.828 100 G HN 0.754 nan 8.290 nan 0.000 0.728 101 L N -0.391 120.635 121.223 -0.328 0.000 2.046 101 L HA 0.265 4.606 4.340 0.001 0.000 0.208 101 L C 0.465 177.078 176.870 -0.429 0.000 1.077 101 L CA 1.096 55.664 54.840 -0.453 0.000 0.747 101 L CB -0.697 40.934 42.059 -0.713 0.000 0.896 101 L HN 0.335 nan 8.230 nan 0.000 0.432 102 Y N 0.029 120.218 120.300 -0.185 0.000 2.568 102 Y HA 0.566 5.117 4.550 0.001 0.000 0.327 102 Y C 0.272 176.110 175.900 -0.103 0.000 1.163 102 Y CA -1.406 56.612 58.100 -0.136 0.000 1.219 102 Y CB 0.688 39.052 38.460 -0.160 0.000 1.308 102 Y HN 0.025 nan 8.280 nan 0.000 0.503 103 K N 0.024 120.502 120.400 0.131 0.000 2.533 103 K HA 0.744 5.065 4.320 0.001 0.000 0.272 103 K C -1.687 174.958 176.600 0.075 0.000 0.985 103 K CA -0.992 55.337 56.287 0.070 0.000 0.876 103 K CB 3.406 35.939 32.500 0.055 0.000 1.452 103 K HN 0.772 nan 8.250 nan 0.000 0.439 104 E N 0.039 120.280 120.200 0.067 0.000 2.416 104 E HA 0.178 4.529 4.350 0.001 0.000 0.280 104 E C -1.261 175.382 176.600 0.071 0.000 1.055 104 E CA -0.959 55.488 56.400 0.077 0.000 0.825 104 E CB 1.538 31.298 29.700 0.099 0.000 1.312 104 E HN 0.714 nan 8.360 nan 0.000 0.452 105 T N -0.237 114.365 114.554 0.079 0.000 2.919 105 T HA 0.324 4.675 4.350 0.001 0.000 0.302 105 T C -0.177 174.572 174.700 0.081 0.000 1.031 105 T CA -0.492 61.651 62.100 0.071 0.000 1.127 105 T CB -0.012 68.901 68.868 0.074 0.000 0.952 105 T HN 0.496 nan 8.240 nan 0.000 0.540 106 N N 1.566 120.289 118.700 0.039 0.000 2.918 106 N HA 0.284 5.025 4.740 0.001 0.000 0.270 106 N C -1.086 174.417 175.510 -0.013 0.000 1.536 106 N CA -0.566 52.501 53.050 0.029 0.000 0.877 106 N CB 1.097 39.572 38.487 -0.020 0.000 1.190 106 N HN 0.600 nan 8.380 nan 0.000 0.492 107 T N 1.542 116.127 114.554 0.052 0.000 2.767 107 T HA 0.368 4.719 4.350 0.001 0.000 0.288 107 T C 0.106 174.857 174.700 0.086 0.000 0.963 107 T CA -0.340 61.768 62.100 0.013 0.000 1.019 107 T CB 1.080 69.978 68.868 0.051 0.000 0.923 107 T HN 0.122 nan 8.240 nan 0.000 0.468 108 I N 4.735 125.305 120.570 0.000 0.000 2.330 108 I HA 0.209 4.380 4.170 0.001 0.000 0.289 108 I C 0.426 176.684 176.117 0.235 0.000 1.001 108 I CA -0.592 60.774 61.300 0.110 0.000 1.193 108 I CB 1.331 39.295 38.000 -0.059 0.000 1.345 108 I HN 0.514 nan 8.210 nan 0.000 0.461 109 L N 4.523 125.943 121.223 0.328 0.000 2.307 109 L HA 0.071 4.412 4.340 0.001 0.000 0.211 109 L C 0.944 178.093 176.870 0.465 0.000 1.099 109 L CA 0.866 55.915 54.840 0.347 0.000 0.816 109 L CB -0.389 41.801 42.059 0.217 0.000 0.952 109 L HN 0.800 nan 8.230 nan 0.000 0.455 110 S N -3.130 112.888 115.700 0.529 0.000 2.567 110 S HA 0.541 5.012 4.470 0.001 0.000 0.270 110 S C -1.988 173.021 174.600 0.682 0.000 1.152 110 S CA -0.815 57.671 58.200 0.476 0.000 0.835 110 S CB 1.705 65.068 63.200 0.271 0.000 1.115 110 S HN 0.093 nan 8.310 nan 0.000 0.459 111 W N 2.342 123.887 121.300 0.408 0.000 3.615 111 W HA 0.675 5.336 4.660 0.001 0.000 0.319 111 W C -1.299 175.358 176.519 0.229 0.000 1.172 111 W CA -0.207 57.410 57.345 0.454 0.000 1.240 111 W CB 1.429 31.313 29.460 0.708 0.000 1.313 111 W HN 1.274 nan 8.180 nan 0.000 0.487 112 S N 4.292 120.029 115.700 0.061 0.000 2.632 112 S HA 0.911 5.382 4.470 0.001 0.000 0.289 112 S C -1.531 172.724 174.600 -0.574 0.000 1.115 112 S CA -0.706 57.216 58.200 -0.463 0.000 0.889 112 S CB 2.875 65.943 63.200 -0.221 0.000 1.116 112 S HN 0.776 nan 8.310 nan 0.000 0.486 113 F N 0.164 119.380 119.950 -1.223 0.000 2.635 113 F HA 0.630 5.158 4.527 0.001 0.000 0.314 113 F C -1.494 173.925 175.800 -0.636 0.000 1.119 113 F CA -0.012 57.432 58.000 -0.927 0.000 1.000 113 F CB 1.897 40.113 39.000 -1.307 0.000 1.278 113 F HN 0.755 nan 8.300 nan 0.000 0.446 114 T N 3.627 117.569 114.554 -1.020 0.000 2.881 114 T HA 0.562 4.913 4.350 0.001 0.000 0.290 114 T C -1.336 172.845 174.700 -0.866 0.000 1.000 114 T CA -0.741 60.963 62.100 -0.660 0.000 0.978 114 T CB 1.676 70.369 68.868 -0.291 0.000 0.997 114 T HN 0.589 nan 8.240 nan 0.000 0.443 115 S N 2.141 117.567 115.700 -0.457 0.000 2.526 115 S HA 0.723 5.193 4.470 0.001 0.000 0.293 115 S C -1.305 173.284 174.600 -0.018 0.000 1.092 115 S CA -0.799 57.322 58.200 -0.131 0.000 0.980 115 S CB 0.740 64.038 63.200 0.164 0.000 1.048 115 S HN 0.590 nan 8.310 nan 0.000 0.483 116 K N 2.069 122.479 120.400 0.016 0.000 2.464 116 K HA 0.611 4.932 4.320 0.001 0.000 0.253 116 K C -1.870 174.740 176.600 0.017 0.000 0.933 116 K CA -0.820 55.470 56.287 0.005 0.000 0.801 116 K CB 2.094 34.578 32.500 -0.027 0.000 1.271 116 K HN 0.394 nan 8.250 nan 0.000 0.430 117 L N 2.702 123.912 121.223 -0.022 0.000 2.406 117 L HA 0.488 4.829 4.340 0.001 0.000 0.272 117 L C -1.590 175.216 176.870 -0.107 0.000 0.980 117 L CA -0.418 54.371 54.840 -0.084 0.000 0.831 117 L CB 1.419 43.372 42.059 -0.177 0.000 1.253 117 L HN 0.477 nan 8.230 nan 0.000 0.406 118 K N 2.728 123.054 120.400 -0.124 0.000 2.345 118 K HA 0.794 5.114 4.320 0.001 0.000 0.255 118 K C -0.476 176.018 176.600 -0.177 0.000 0.934 118 K CA -0.160 56.056 56.287 -0.117 0.000 0.801 118 K CB 1.541 33.996 32.500 -0.074 0.000 1.137 118 K HN 0.762 nan 8.250 nan 0.000 0.424 119 T N 0.106 114.566 114.554 -0.157 0.000 2.922 119 T HA 0.298 4.649 4.350 0.001 0.000 0.281 119 T C 0.985 175.619 174.700 -0.109 0.000 1.005 119 T CA -0.472 61.525 62.100 -0.172 0.000 0.982 119 T CB 0.665 69.435 68.868 -0.164 0.000 1.158 119 T HN 0.569 nan 8.240 nan 0.000 0.566 120 N N 0.597 119.239 118.700 -0.095 0.000 2.309 120 N HA 0.019 4.759 4.740 0.001 0.000 0.182 120 N C 1.300 176.783 175.510 -0.045 0.000 1.018 120 N CA 0.976 53.990 53.050 -0.060 0.000 0.876 120 N CB -1.616 36.844 38.487 -0.046 0.000 0.972 120 N HN 0.967 nan 8.380 nan 0.000 0.434 121 S N 1.496 117.168 115.700 -0.046 0.000 2.572 121 S HA 0.202 4.673 4.470 0.001 0.000 0.262 121 S C 1.581 176.163 174.600 -0.029 0.000 1.375 121 S CA 0.186 58.367 58.200 -0.033 0.000 0.996 121 S CB -0.166 63.015 63.200 -0.031 0.000 0.892 121 S HN 0.421 nan 8.310 nan 0.000 0.562 122 I N -1.199 119.358 120.570 -0.021 0.000 2.454 122 I HA 0.192 4.363 4.170 0.001 0.000 0.254 122 I C 1.235 177.341 176.117 -0.019 0.000 1.156 122 I CA 0.713 62.002 61.300 -0.019 0.000 1.433 122 I CB -0.902 37.090 38.000 -0.013 0.000 1.082 122 I HN 0.575 nan 8.210 nan 0.000 0.432 123 A N 2.399 125.207 122.820 -0.019 0.000 2.584 123 A HA -0.039 4.282 4.320 0.001 0.000 0.239 123 A C -0.022 177.549 177.584 -0.022 0.000 1.043 123 A CA 0.214 52.242 52.037 -0.016 0.000 0.756 123 A CB -0.400 18.591 19.000 -0.015 0.000 0.963 123 A HN 0.457 nan 8.150 nan 0.000 0.511 124 D N 0.867 121.257 120.400 -0.017 0.000 2.362 124 D HA 0.402 5.043 4.640 0.001 0.000 0.238 124 D C 0.915 177.201 176.300 -0.024 0.000 1.212 124 D CA 1.090 55.077 54.000 -0.021 0.000 0.902 124 D CB 0.493 41.283 40.800 -0.017 0.000 1.180 124 D HN 0.836 nan 8.370 nan 0.000 0.445 125 A N 1.661 124.463 122.820 -0.029 0.000 2.531 125 A HA 0.029 4.350 4.320 0.001 0.000 0.236 125 A C 0.386 177.962 177.584 -0.014 0.000 1.062 125 A CA -0.104 51.913 52.037 -0.032 0.000 0.760 125 A CB -0.122 18.857 19.000 -0.035 0.000 0.995 125 A HN 0.464 nan 8.150 nan 0.000 0.501 126 N N 0.506 119.200 118.700 -0.010 0.000 2.508 126 N HA 0.454 5.195 4.740 0.001 0.000 0.264 126 N C -0.032 175.496 175.510 0.030 0.000 1.216 126 N CA 0.757 53.822 53.050 0.024 0.000 0.943 126 N CB 0.936 39.450 38.487 0.045 0.000 1.113 126 N HN 0.837 nan 8.380 nan 0.000 0.447 127 S N 0.325 116.059 115.700 0.057 0.000 2.556 127 S HA 0.698 5.169 4.470 0.001 0.000 0.271 127 S C -1.489 173.174 174.600 0.105 0.000 1.135 127 S CA -0.942 57.293 58.200 0.058 0.000 0.858 127 S CB 1.436 64.647 63.200 0.018 0.000 1.114 127 S HN 0.374 nan 8.310 nan 0.000 0.468 128 L N 1.831 123.126 121.223 0.120 0.000 2.386 128 L HA 0.840 5.180 4.340 0.001 0.000 0.271 128 L C -1.322 175.608 176.870 0.100 0.000 0.993 128 L CA -0.138 54.802 54.840 0.166 0.000 0.819 128 L CB 2.017 44.247 42.059 0.284 0.000 1.294 128 L HN 1.119 nan 8.230 nan 0.000 0.414 129 H N 3.915 122.962 119.070 -0.038 0.000 2.856 129 H HA 0.692 5.248 4.556 0.001 0.000 0.355 129 H C -1.795 173.422 175.328 -0.185 0.000 1.079 129 H CA -0.666 55.265 56.048 -0.194 0.000 1.240 129 H CB 1.319 30.969 29.762 -0.186 0.000 1.701 129 H HN 0.509 nan 8.280 nan 0.000 0.527 130 F N 1.685 120.964 119.950 -1.118 0.000 2.599 130 F HA 0.743 5.271 4.527 0.002 0.000 0.311 130 F C -1.173 173.820 175.800 -1.346 0.000 1.076 130 F CA -1.082 56.196 58.000 -1.203 0.000 0.937 130 F CB 1.890 40.118 39.000 -1.288 0.000 1.282 130 F HN 0.492 nan 8.300 nan 0.000 0.460 131 S N 2.113 117.320 115.700 -0.823 0.000 2.736 131 S HA 0.710 5.181 4.470 0.001 0.000 0.285 131 S C -1.982 172.337 174.600 -0.469 0.000 1.163 131 S CA -0.419 57.441 58.200 -0.567 0.000 1.025 131 S CB 0.221 63.282 63.200 -0.231 0.000 1.030 131 S HN 0.498 nan 8.310 nan 0.000 0.486 132 F N 4.255 124.169 119.950 -0.060 0.000 2.402 132 F HA 0.526 5.054 4.527 0.001 0.000 0.355 132 F C 1.241 176.896 175.800 -0.242 0.000 1.123 132 F CA -1.162 56.683 58.000 -0.258 0.000 1.021 132 F CB 1.255 39.899 39.000 -0.593 0.000 1.160 132 F HN 0.538 nan 8.300 nan 0.000 0.451 133 N N 1.694 120.386 118.700 -0.014 0.000 2.254 133 N HA -0.004 4.737 4.740 0.001 0.000 0.190 133 N C -0.152 175.359 175.510 0.003 0.000 1.107 133 N CA 0.251 53.313 53.050 0.020 0.000 0.869 133 N CB 1.013 39.524 38.487 0.040 0.000 0.983 133 N HN 0.693 nan 8.380 nan 0.000 0.487 134 Q N -0.154 119.582 119.800 -0.106 0.000 2.391 134 Q HA 0.306 4.646 4.340 0.001 0.000 0.279 134 Q C -1.869 173.999 176.000 -0.220 0.000 1.028 134 Q CA -0.482 55.297 55.803 -0.041 0.000 0.836 134 Q CB 1.306 30.061 28.738 0.028 0.000 1.414 134 Q HN -0.158 nan 8.270 nan 0.000 0.397 135 F N 1.235 121.228 119.950 0.073 0.000 2.458 135 F HA 0.408 4.936 4.527 0.001 0.000 0.336 135 F C 0.685 176.483 175.800 -0.003 0.000 1.114 135 F CA -0.528 57.472 58.000 -0.000 0.000 0.987 135 F CB 2.129 41.113 39.000 -0.026 0.000 1.130 135 F HN 0.534 nan 8.300 nan 0.000 0.458 136 S N 2.224 117.996 115.700 0.120 0.000 2.585 136 S HA 0.064 4.534 4.470 0.001 0.000 0.273 136 S C 1.148 175.799 174.600 0.085 0.000 1.339 136 S CA -0.655 57.591 58.200 0.078 0.000 1.028 136 S CB 1.040 64.260 63.200 0.034 0.000 0.906 136 S HN 0.651 nan 8.310 nan 0.000 0.528 137 Q N 2.066 121.908 119.800 0.070 0.000 2.135 137 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 137 Q C 0.574 176.605 176.000 0.053 0.000 0.981 137 Q CA 1.388 57.231 55.803 0.068 0.000 0.856 137 Q CB -0.522 28.250 28.738 0.056 0.000 0.902 137 Q HN 0.833 nan 8.270 nan 0.000 0.425 138 N N 0.925 119.645 118.700 0.033 0.000 2.776 138 N HA 0.166 4.907 4.740 0.001 0.000 0.245 138 N C -2.633 172.876 175.510 -0.000 0.000 1.121 138 N CA -1.426 51.634 53.050 0.017 0.000 0.852 138 N CB 1.387 39.878 38.487 0.006 0.000 1.142 138 N HN -0.124 nan 8.380 nan 0.000 0.514 139 P HA 0.224 nan 4.420 nan 0.000 0.262 139 P C -0.078 177.190 177.300 -0.052 0.000 1.620 139 P CA -0.279 62.802 63.100 -0.032 0.000 1.089 139 P CB 0.795 32.482 31.700 -0.021 0.000 1.601 140 K N 1.427 121.780 120.400 -0.079 0.000 2.439 140 K HA -0.085 4.235 4.320 0.001 0.000 0.197 140 K C 0.738 177.196 176.600 -0.236 0.000 1.041 140 K CA 1.101 57.304 56.287 -0.140 0.000 0.970 140 K CB 0.033 32.438 32.500 -0.159 0.000 0.773 140 K HN 0.456 nan 8.250 nan 0.000 0.479 141 D N 0.168 120.468 120.400 -0.166 0.000 2.328 141 D HA 0.002 4.643 4.640 0.001 0.000 0.221 141 D C 0.169 176.409 176.300 -0.101 0.000 1.072 141 D CA 0.108 53.994 54.000 -0.190 0.000 0.850 141 D CB -0.029 40.745 40.800 -0.042 0.000 0.922 141 D HN 0.049 nan 8.370 nan 0.000 0.516 142 L N 0.411 121.627 121.223 -0.011 0.000 2.346 142 L HA 0.466 4.807 4.340 0.001 0.000 0.276 142 L C -0.139 176.788 176.870 0.096 0.000 1.006 142 L CA -1.084 53.789 54.840 0.055 0.000 0.817 142 L CB 2.482 44.568 42.059 0.045 0.000 1.272 142 L HN -0.225 nan 8.230 nan 0.000 0.421 143 I N 4.203 124.806 120.570 0.055 0.000 2.291 143 I HA 0.242 4.413 4.170 0.001 0.000 0.290 143 I C -0.303 175.821 176.117 0.012 0.000 1.050 143 I CA -0.194 61.114 61.300 0.013 0.000 1.245 143 I CB 0.655 38.599 38.000 -0.092 0.000 1.405 143 I HN 0.328 nan 8.210 nan 0.000 0.478 144 L N 7.305 128.538 121.223 0.015 0.000 2.290 144 L HA 0.387 4.728 4.340 0.001 0.000 0.284 144 L C -0.071 176.799 176.870 -0.001 0.000 1.078 144 L CA -0.246 54.597 54.840 0.005 0.000 0.815 144 L CB 0.604 42.670 42.059 0.012 0.000 1.162 144 L HN 0.579 nan 8.230 nan 0.000 0.435 145 Q N 1.786 121.581 119.800 -0.008 0.000 2.375 145 Q HA 0.581 4.922 4.340 0.001 0.000 0.271 145 Q C 0.479 176.468 176.000 -0.017 0.000 1.074 145 Q CA -0.150 55.644 55.803 -0.015 0.000 0.808 145 Q CB 2.519 31.246 28.738 -0.019 0.000 1.327 145 Q HN 0.819 nan 8.270 nan 0.000 0.441 146 G N 2.387 111.176 108.800 -0.018 0.000 2.556 146 G HA2 -0.325 3.636 3.960 0.001 0.000 0.283 146 G HA3 -0.325 3.636 3.960 0.001 0.000 0.283 146 G C 0.022 174.927 174.900 0.008 0.000 1.177 146 G CA 0.384 45.474 45.100 -0.016 0.000 0.978 146 G HN 0.740 nan 8.290 nan 0.000 0.554 147 D N 2.043 122.455 120.400 0.020 0.000 2.340 147 D HA 0.416 5.057 4.640 0.001 0.000 0.220 147 D C 1.464 177.860 176.300 0.159 0.000 1.039 147 D CA 0.935 54.978 54.000 0.072 0.000 0.866 147 D CB -0.259 40.579 40.800 0.064 0.000 0.913 147 D HN 0.867 nan 8.370 nan 0.000 0.523 148 A N 1.033 123.897 122.820 0.075 0.000 2.520 148 A HA 0.404 4.725 4.320 0.001 0.000 0.245 148 A C -0.125 177.544 177.584 0.141 0.000 1.072 148 A CA 0.048 52.103 52.037 0.030 0.000 0.761 148 A CB -0.437 18.529 19.000 -0.057 0.000 1.004 148 A HN 0.201 nan 8.150 nan 0.000 0.499 149 F N -0.639 119.261 119.950 -0.083 0.000 2.693 149 F HA 0.663 5.191 4.527 0.001 0.000 0.309 149 F C -0.500 175.250 175.800 -0.084 0.000 1.129 149 F CA -0.801 57.158 58.000 -0.068 0.000 0.948 149 F CB 0.904 39.878 39.000 -0.043 0.000 1.315 149 F HN 0.312 nan 8.300 nan 0.000 0.447 150 T N 2.313 116.891 114.554 0.040 0.000 2.837 150 T HA 0.429 4.779 4.350 0.001 0.000 0.285 150 T C -0.624 174.173 174.700 0.162 0.000 0.984 150 T CA -0.259 61.822 62.100 -0.031 0.000 1.049 150 T CB 0.955 69.846 68.868 0.039 0.000 0.947 150 T HN 0.781 nan 8.240 nan 0.000 0.472 151 D N 0.694 121.132 120.400 0.063 0.000 2.529 151 D HA 0.255 4.896 4.640 0.001 0.000 0.273 151 D C 1.411 177.796 176.300 0.142 0.000 1.197 151 D CA -0.698 53.420 54.000 0.197 0.000 1.070 151 D CB 0.251 41.144 40.800 0.155 0.000 1.134 151 D HN 0.354 nan 8.370 nan 0.000 0.590 152 S N -1.147 114.634 115.700 0.134 0.000 2.447 152 S HA -0.135 4.336 4.470 0.001 0.000 0.233 152 S C 0.830 175.482 174.600 0.086 0.000 1.006 152 S CA 0.642 58.900 58.200 0.097 0.000 0.957 152 S CB -0.354 62.895 63.200 0.081 0.000 0.773 152 S HN 0.464 nan 8.310 nan 0.000 0.507 153 D N 1.492 121.945 120.400 0.088 0.000 2.349 153 D HA 0.211 4.852 4.640 0.001 0.000 0.224 153 D C 1.443 177.804 176.300 0.101 0.000 1.029 153 D CA 0.858 54.908 54.000 0.084 0.000 0.879 153 D CB -0.165 40.682 40.800 0.078 0.000 0.906 153 D HN 0.627 nan 8.370 nan 0.000 0.528 154 G N 0.996 109.865 108.800 0.115 0.000 2.136 154 G HA2 -0.245 3.715 3.960 0.001 0.000 0.242 154 G HA3 -0.245 3.715 3.960 0.001 0.000 0.242 154 G C 0.106 175.149 174.900 0.238 0.000 0.989 154 G CA -0.359 44.836 45.100 0.158 0.000 0.682 154 G HN 0.189 nan 8.290 nan 0.000 0.522 155 N N -0.450 118.342 118.700 0.153 0.000 2.466 155 N HA 0.610 5.351 4.740 0.001 0.000 0.294 155 N C -0.280 175.149 175.510 -0.135 0.000 1.129 155 N CA -0.659 52.459 53.050 0.113 0.000 0.931 155 N CB 1.747 40.265 38.487 0.052 0.000 1.193 155 N HN 0.269 nan 8.380 nan 0.000 0.500 156 L N 1.892 122.872 121.223 -0.406 0.000 2.260 156 L HA 0.259 4.600 4.340 0.001 0.000 0.289 156 L C -0.549 176.021 176.870 -0.500 0.000 1.057 156 L CA -0.130 54.307 54.840 -0.672 0.000 0.811 156 L CB 0.429 41.766 42.059 -1.204 0.000 1.184 156 L HN 0.270 nan 8.230 nan 0.000 0.429 157 Q N 6.081 125.492 119.800 -0.650 0.000 2.368 157 Q HA 0.243 4.583 4.340 0.001 0.000 0.256 157 Q C 0.762 176.488 176.000 -0.458 0.000 0.980 157 Q CA -0.212 55.228 55.803 -0.604 0.000 0.887 157 Q CB 1.794 29.934 28.738 -0.997 0.000 1.221 157 Q HN 0.836 nan 8.270 nan 0.000 0.458 158 L N 0.952 122.009 121.223 -0.276 0.000 2.201 158 L HA -0.077 4.264 4.340 0.001 0.000 0.212 158 L C 1.038 177.849 176.870 -0.098 0.000 1.105 158 L CA 1.114 55.840 54.840 -0.191 0.000 0.775 158 L CB -0.041 41.907 42.059 -0.185 0.000 0.913 158 L HN 0.557 nan 8.230 nan 0.000 0.440 159 T N -3.819 110.697 114.554 -0.063 0.000 2.901 159 T HA 0.327 4.678 4.350 0.001 0.000 0.293 159 T C -0.360 174.400 174.700 0.100 0.000 1.084 159 T CA -1.063 61.046 62.100 0.014 0.000 1.008 159 T CB 1.792 70.660 68.868 -0.001 0.000 1.170 159 T HN -0.122 nan 8.240 nan 0.000 0.509 160 K N 1.133 121.607 120.400 0.124 0.000 2.484 160 K HA 0.372 4.693 4.320 0.001 0.000 0.280 160 K C 0.050 176.742 176.600 0.153 0.000 1.013 160 K CA -0.248 56.139 56.287 0.168 0.000 1.029 160 K CB 0.292 32.838 32.500 0.076 0.000 0.902 160 K HN 0.597 nan 8.250 nan 0.000 0.481 161 V N -0.378 119.667 119.914 0.218 0.000 2.735 161 V HA 0.424 4.545 4.120 0.001 0.000 0.310 161 V C 0.208 176.369 176.094 0.111 0.000 1.061 161 V CA -1.067 61.327 62.300 0.156 0.000 0.913 161 V CB 1.691 33.618 31.823 0.173 0.000 1.005 161 V HN 0.865 nan 8.190 nan 0.000 0.428 162 S N 2.698 118.439 115.700 0.068 0.000 2.617 162 S HA 0.145 4.616 4.470 0.001 0.000 0.255 162 S C 1.547 176.172 174.600 0.041 0.000 1.318 162 S CA 0.344 58.566 58.200 0.037 0.000 0.978 162 S CB 0.769 63.986 63.200 0.028 0.000 0.961 162 S HN 2.052 nan 8.310 nan 0.000 0.582 163 S N 0.435 116.146 115.700 0.019 0.000 2.419 163 S HA -0.106 4.365 4.470 0.001 0.000 0.233 163 S C 1.564 176.184 174.600 0.034 0.000 1.016 163 S CA 0.942 59.153 58.200 0.019 0.000 0.974 163 S CB -1.100 62.102 63.200 0.004 0.000 0.786 163 S HN 1.027 nan 8.310 nan 0.000 0.492 164 S N -0.004 115.717 115.700 0.035 0.000 2.577 164 S HA 0.557 5.027 4.470 0.001 0.000 0.219 164 S C 1.301 175.930 174.600 0.048 0.000 0.962 164 S CA 0.038 58.260 58.200 0.037 0.000 0.921 164 S CB -0.021 63.196 63.200 0.029 0.000 0.789 164 S HN 1.362 nan 8.310 nan 0.000 0.497 165 G N 1.627 110.464 108.800 0.061 0.000 2.132 165 G HA2 -0.163 3.798 3.960 0.001 0.000 0.228 165 G HA3 -0.163 3.798 3.960 0.001 0.000 0.228 165 G C -0.711 174.228 174.900 0.064 0.000 1.000 165 G CA -0.156 44.987 45.100 0.072 0.000 0.693 165 G HN 0.574 nan 8.290 nan 0.000 0.515 166 D N 1.683 122.117 120.400 0.057 0.000 2.193 166 D HA 0.376 5.017 4.640 0.001 0.000 0.244 166 D C -2.261 174.073 176.300 0.056 0.000 1.064 166 D CA -1.211 52.820 54.000 0.051 0.000 0.845 166 D CB 2.229 43.053 40.800 0.040 0.000 1.148 166 D HN 0.162 nan 8.370 nan 0.000 0.464 167 P HA 0.005 nan 4.420 nan 0.000 0.269 167 P C -0.571 176.757 177.300 0.047 0.000 1.215 167 P CA -0.189 62.946 63.100 0.057 0.000 0.780 167 P CB 1.100 32.834 31.700 0.056 0.000 0.898 168 Q N 0.715 120.540 119.800 0.042 0.000 2.345 168 Q HA 0.528 4.869 4.340 0.001 0.000 0.268 168 Q C 0.580 176.590 176.000 0.016 0.000 1.054 168 Q CA -0.796 55.023 55.803 0.027 0.000 0.835 168 Q CB 2.050 30.801 28.738 0.022 0.000 1.339 168 Q HN 0.514 nan 8.270 nan 0.000 0.447 169 G N 0.493 109.294 108.800 0.003 0.000 2.616 169 G HA2 0.183 4.144 3.960 0.001 0.000 0.268 169 G HA3 0.183 4.144 3.960 0.001 0.000 0.268 169 G C -0.101 174.781 174.900 -0.030 0.000 1.213 169 G CA -0.596 44.493 45.100 -0.019 0.000 0.926 169 G HN 0.905 nan 8.290 nan 0.000 0.523 170 N N -1.494 117.175 118.700 -0.052 0.000 2.714 170 N HA -0.195 4.546 4.740 0.001 0.000 0.252 170 N C -0.175 175.313 175.510 -0.037 0.000 1.014 170 N CA 0.802 53.821 53.050 -0.053 0.000 0.735 170 N CB -0.628 37.825 38.487 -0.056 0.000 0.924 170 N HN 0.501 nan 8.380 nan 0.000 0.540 171 S N -0.350 115.333 115.700 -0.029 0.000 2.537 171 S HA 0.774 5.245 4.470 0.001 0.000 0.301 171 S C -0.677 173.905 174.600 -0.031 0.000 1.092 171 S CA -0.612 57.577 58.200 -0.019 0.000 1.048 171 S CB 1.935 65.137 63.200 0.002 0.000 1.053 171 S HN 0.216 nan 8.310 nan 0.000 0.501 172 V N 3.109 123.003 119.914 -0.033 0.000 2.808 172 V HA 0.926 5.047 4.120 0.001 0.000 0.308 172 V C -0.186 175.879 176.094 -0.047 0.000 1.099 172 V CA 0.298 62.567 62.300 -0.052 0.000 0.920 172 V CB 1.524 33.308 31.823 -0.065 0.000 1.014 172 V HN 1.129 nan 8.190 nan 0.000 0.425 173 G N 5.774 114.535 108.800 -0.066 0.000 2.733 173 G HA2 0.786 4.747 3.960 0.001 0.000 0.297 173 G HA3 0.786 4.747 3.960 0.001 0.000 0.297 173 G C -1.657 173.190 174.900 -0.088 0.000 1.422 173 G CA -0.885 44.178 45.100 -0.062 0.000 0.942 173 G HN 0.810 nan 8.290 nan 0.000 0.510 174 R N -0.394 120.067 120.500 -0.066 0.000 2.774 174 R HA 0.813 5.154 4.340 0.001 0.000 0.272 174 R C -1.189 175.088 176.300 -0.038 0.000 1.000 174 R CA -1.054 55.021 56.100 -0.042 0.000 0.906 174 R CB 2.592 32.904 30.300 0.020 0.000 1.227 174 R HN 0.855 nan 8.270 nan 0.000 0.468 175 A N 2.498 125.292 122.820 -0.044 0.000 2.375 175 A HA 0.585 4.906 4.320 0.001 0.000 0.295 175 A C -0.972 176.642 177.584 0.050 0.000 1.066 175 A CA -0.710 51.321 52.037 -0.010 0.000 0.722 175 A CB 0.918 19.889 19.000 -0.049 0.000 1.206 175 A HN 0.530 nan 8.150 nan 0.000 0.435 176 L N 2.061 123.331 121.223 0.079 0.000 2.325 176 L HA 0.536 4.877 4.340 0.001 0.000 0.278 176 L C -0.174 176.802 176.870 0.177 0.000 1.023 176 L CA -0.755 54.135 54.840 0.082 0.000 0.811 176 L CB 1.414 43.446 42.059 -0.045 0.000 1.249 176 L HN 0.744 nan 8.230 nan 0.000 0.431 177 F N 1.165 121.161 119.950 0.077 0.000 2.529 177 F HA -0.008 4.520 4.527 0.001 0.000 0.365 177 F C 0.976 176.742 175.800 -0.057 0.000 1.102 177 F CA 0.076 58.004 58.000 -0.121 0.000 1.271 177 F CB 0.409 39.130 39.000 -0.464 0.000 1.120 177 F HN 0.351 nan 8.300 nan 0.000 0.579 178 Y N 4.323 124.026 120.300 -0.994 0.000 2.181 178 Y HA 0.027 4.578 4.550 0.001 0.000 0.288 178 Y C 1.242 176.859 175.900 -0.471 0.000 1.146 178 Y CA 1.456 59.174 58.100 -0.636 0.000 1.164 178 Y CB -0.455 37.650 38.460 -0.592 0.000 0.982 178 Y HN 0.579 nan 8.280 nan 0.000 0.515 179 A N 1.118 123.675 122.820 -0.438 0.000 2.366 179 A HA 0.368 4.689 4.320 0.001 0.000 0.272 179 A C -2.422 175.246 177.584 0.141 0.000 1.135 179 A CA -1.501 50.530 52.037 -0.011 0.000 0.804 179 A CB -0.355 18.759 19.000 0.190 0.000 1.064 179 A HN 0.157 nan 8.150 nan 0.000 0.499 180 P HA 0.175 nan 4.420 nan 0.000 0.266 180 P C -0.733 176.849 177.300 0.470 0.000 1.193 180 P CA 0.134 63.389 63.100 0.258 0.000 0.770 180 P CB 0.525 32.330 31.700 0.175 0.000 0.836 181 V N 3.056 123.236 119.914 0.443 0.000 2.459 181 V HA 0.201 4.322 4.120 0.001 0.000 0.295 181 V C 0.149 176.383 176.094 0.234 0.000 1.029 181 V CA -0.480 62.048 62.300 0.380 0.000 0.874 181 V CB 0.999 33.002 31.823 0.299 0.000 0.985 181 V HN 0.565 nan 8.190 nan 0.000 0.438 182 H N 4.933 123.873 119.070 -0.216 0.000 2.782 182 H HA 0.368 4.925 4.556 0.001 0.000 0.285 182 H C 0.866 176.036 175.328 -0.262 0.000 1.093 182 H CA -0.433 55.156 56.048 -0.764 0.000 1.410 182 H CB 1.057 30.154 29.762 -1.107 0.000 1.439 182 H HN 0.797 nan 8.280 nan 0.000 0.469 183 I N 1.958 122.484 120.570 -0.073 0.000 4.181 183 I HA 0.304 4.474 4.170 0.001 0.000 0.331 183 I C -0.135 176.104 176.117 0.203 0.000 1.312 183 I CA -0.250 61.110 61.300 0.100 0.000 1.146 183 I CB 0.816 38.947 38.000 0.218 0.000 1.074 183 I HN 0.397 nan 8.210 nan 0.000 0.402 184 W N 1.434 122.571 121.300 -0.272 0.000 3.059 184 W HA 0.519 5.180 4.660 0.002 0.000 0.329 184 W C -1.910 174.413 176.519 -0.328 0.000 1.246 184 W CA -0.487 56.726 57.345 -0.220 0.000 1.190 184 W CB 2.094 31.521 29.460 -0.055 0.000 1.423 184 W HN -0.100 nan 8.180 nan 0.000 0.571 185 E N 0.729 120.450 120.200 -0.798 0.000 2.412 185 E HA 0.295 4.645 4.350 0.001 0.000 0.279 185 E C 0.730 177.031 176.600 -0.498 0.000 0.984 185 E CA 0.446 56.564 56.400 -0.470 0.000 0.788 185 E CB 2.312 31.731 29.700 -0.468 0.000 1.277 185 E HN 0.459 nan 8.360 nan 0.000 0.455 186 K N 0.180 120.493 120.400 -0.146 0.000 2.044 186 K HA -0.175 4.145 4.320 0.001 0.000 0.210 186 K C 1.695 178.210 176.600 -0.142 0.000 1.049 186 K CA 2.642 58.898 56.287 -0.052 0.000 0.927 186 K CB -1.243 31.265 32.500 0.015 0.000 0.713 186 K HN 0.518 nan 8.250 nan 0.000 0.443 187 S N -0.129 115.453 115.700 -0.197 0.000 2.607 187 S HA 0.473 4.943 4.470 0.001 0.000 0.224 187 S C 1.127 175.535 174.600 -0.320 0.000 0.969 187 S CA 0.168 58.252 58.200 -0.194 0.000 0.927 187 S CB -0.675 62.444 63.200 -0.136 0.000 0.772 187 S HN 0.832 nan 8.310 nan 0.000 0.533 188 A N 0.810 123.248 122.820 -0.636 0.000 2.462 188 A HA 0.547 4.868 4.320 0.001 0.000 0.243 188 A C 1.106 178.375 177.584 -0.524 0.000 1.076 188 A CA -0.421 51.093 52.037 -0.872 0.000 0.773 188 A CB 0.432 18.297 19.000 -1.891 0.000 1.010 188 A HN 0.251 nan 8.150 nan 0.000 0.493 189 V N 1.957 121.693 119.914 -0.297 0.000 2.690 189 V HA 0.168 4.289 4.120 0.001 0.000 0.240 189 V C 0.537 176.672 176.094 0.069 0.000 1.078 189 V CA 1.359 63.622 62.300 -0.062 0.000 1.102 189 V CB 0.485 32.274 31.823 -0.057 0.000 0.800 189 V HN 0.799 nan 8.190 nan 0.000 0.479 190 V N -0.472 119.456 119.914 0.024 0.000 2.932 190 V HA 0.877 4.998 4.120 0.001 0.000 0.307 190 V C -1.533 174.642 176.094 0.136 0.000 1.147 190 V CA 0.046 62.432 62.300 0.142 0.000 0.951 190 V CB 1.774 33.625 31.823 0.047 0.000 1.031 190 V HN 0.343 nan 8.190 nan 0.000 0.426 191 A N 4.366 127.354 122.820 0.280 0.000 2.401 191 A HA 1.041 5.362 4.320 0.001 0.000 0.310 191 A C -0.397 177.284 177.584 0.163 0.000 1.075 191 A CA 0.024 52.206 52.037 0.242 0.000 0.746 191 A CB 2.093 21.366 19.000 0.455 0.000 1.277 191 A HN 2.002 nan 8.150 nan 0.000 0.425 192 S N 0.144 115.924 115.700 0.134 0.000 2.550 192 S HA 0.869 5.340 4.470 0.001 0.000 0.270 192 S C -0.846 173.835 174.600 0.135 0.000 1.145 192 S CA -0.643 57.584 58.200 0.045 0.000 0.852 192 S CB 1.205 64.361 63.200 -0.073 0.000 1.119 192 S HN 1.814 nan 8.310 nan 0.000 0.465 193 F N -0.405 119.595 119.950 0.083 0.000 2.599 193 F HA 0.867 5.395 4.527 0.002 0.000 0.311 193 F C -1.286 174.446 175.800 -0.114 0.000 1.076 193 F CA -0.815 57.132 58.000 -0.088 0.000 0.937 193 F CB 1.570 40.601 39.000 0.051 0.000 1.282 193 F HN 0.724 nan 8.300 nan 0.000 0.460 194 D N 1.436 121.790 120.400 -0.076 0.000 2.879 194 D HA 0.677 5.317 4.640 0.001 0.000 0.236 194 D C -1.814 174.433 176.300 -0.088 0.000 1.171 194 D CA -0.367 53.583 54.000 -0.083 0.000 0.868 194 D CB 2.411 43.118 40.800 -0.156 0.000 1.598 194 D HN 1.135 nan 8.370 nan 0.000 0.497 195 A N 1.823 124.642 122.820 -0.002 0.000 2.549 195 A HA 0.744 5.065 4.320 0.001 0.000 0.297 195 A C -0.726 176.860 177.584 0.003 0.000 1.061 195 A CA -0.581 51.447 52.037 -0.016 0.000 0.690 195 A CB 1.785 20.650 19.000 -0.225 0.000 1.287 195 A HN 0.558 nan 8.150 nan 0.000 0.402 196 T N -0.820 113.796 114.554 0.103 0.000 2.912 196 T HA 0.819 5.169 4.350 0.001 0.000 0.299 196 T C -0.738 174.151 174.700 0.315 0.000 1.052 196 T CA -0.540 61.582 62.100 0.037 0.000 0.996 196 T CB 1.079 69.940 68.868 -0.011 0.000 1.070 196 T HN 1.649 nan 8.240 nan 0.000 0.465 197 F N -0.695 119.324 119.950 0.113 0.000 2.613 197 F HA 0.826 5.354 4.527 0.001 0.000 0.310 197 F C -0.430 175.455 175.800 0.141 0.000 1.085 197 F CA -1.077 57.051 58.000 0.214 0.000 0.945 197 F CB 1.407 40.520 39.000 0.188 0.000 1.298 197 F HN 0.810 nan 8.300 nan 0.000 0.455 198 T N 0.630 115.408 114.554 0.373 0.000 2.888 198 T HA 0.819 5.170 4.350 0.001 0.000 0.284 198 T C -1.002 173.943 174.700 0.408 0.000 1.017 198 T CA -0.558 61.671 62.100 0.215 0.000 1.022 198 T CB 1.598 70.519 68.868 0.088 0.000 1.013 198 T HN 0.988 nan 8.240 nan 0.000 0.465 199 F N 1.041 121.125 119.950 0.222 0.000 2.613 199 F HA 0.839 5.367 4.527 0.001 0.000 0.310 199 F C -2.001 173.920 175.800 0.201 0.000 1.085 199 F CA -1.851 56.291 58.000 0.238 0.000 0.945 199 F CB 1.579 40.769 39.000 0.317 0.000 1.298 199 F HN 0.633 nan 8.300 nan 0.000 0.455 200 L N 3.998 125.415 121.223 0.323 0.000 2.406 200 L HA 0.634 4.974 4.340 0.001 0.000 0.270 200 L C -1.686 175.375 176.870 0.319 0.000 0.982 200 L CA -0.678 54.302 54.840 0.232 0.000 0.843 200 L CB 1.357 43.495 42.059 0.131 0.000 1.225 200 L HN 0.735 nan 8.230 nan 0.000 0.412 201 I N 5.338 126.148 120.570 0.399 0.000 2.330 201 I HA 0.399 4.570 4.170 0.001 0.000 0.289 201 I C -0.253 175.985 176.117 0.202 0.000 1.001 201 I CA -0.403 61.089 61.300 0.321 0.000 1.193 201 I CB 1.003 39.252 38.000 0.415 0.000 1.345 201 I HN 0.535 nan 8.210 nan 0.000 0.461 202 K N 4.145 124.628 120.400 0.138 0.000 2.267 202 K HA 0.740 5.061 4.320 0.001 0.000 0.246 202 K C -0.852 175.794 176.600 0.076 0.000 0.954 202 K CA -0.797 55.544 56.287 0.090 0.000 0.824 202 K CB 2.426 34.971 32.500 0.074 0.000 1.167 202 K HN 0.423 nan 8.250 nan 0.000 0.431 203 S N 1.064 116.796 115.700 0.053 0.000 2.543 203 S HA 0.348 4.819 4.470 0.001 0.000 0.271 203 S C -2.211 172.405 174.600 0.028 0.000 1.148 203 S CA -1.096 57.131 58.200 0.045 0.000 0.914 203 S CB 1.165 64.391 63.200 0.044 0.000 1.096 203 S HN 0.564 nan 8.310 nan 0.000 0.471 204 P HA 0.210 nan 4.420 nan 0.000 0.235 204 P C -0.467 176.837 177.300 0.006 0.000 1.177 204 P CA 0.206 63.317 63.100 0.017 0.000 0.785 204 P CB -0.094 31.620 31.700 0.023 0.000 0.885 205 D N 0.599 121.004 120.400 0.008 0.000 2.382 205 D HA 0.069 4.710 4.640 0.001 0.000 0.245 205 D C 1.344 177.613 176.300 -0.051 0.000 1.120 205 D CA -0.064 53.922 54.000 -0.023 0.000 0.890 205 D CB 1.132 41.923 40.800 -0.014 0.000 1.201 205 D HN -0.073 nan 8.370 nan 0.000 0.433 206 R N 1.213 121.662 120.500 -0.085 0.000 2.115 206 R HA -0.097 4.244 4.340 0.001 0.000 0.230 206 R C -0.107 176.138 176.300 -0.092 0.000 1.111 206 R CA 1.077 57.128 56.100 -0.081 0.000 0.976 206 R CB 0.292 30.543 30.300 -0.081 0.000 0.870 206 R HN 0.460 nan 8.270 nan 0.000 0.445 207 E N 1.659 121.772 120.200 -0.146 0.000 2.183 207 E HA 0.249 4.600 4.350 0.001 0.000 0.250 207 E C -2.404 174.196 176.600 0.001 0.000 0.901 207 E CA -2.298 54.054 56.400 -0.080 0.000 0.741 207 E CB 1.770 31.419 29.700 -0.085 0.000 1.182 207 E HN 0.234 nan 8.360 nan 0.000 0.425 208 P HA 0.328 nan 4.420 nan 0.000 0.274 208 P C -0.885 176.531 177.300 0.193 0.000 1.256 208 P CA -0.334 62.825 63.100 0.099 0.000 0.795 208 P CB 1.241 32.981 31.700 0.067 0.000 1.038 209 A N 0.213 123.121 122.820 0.147 0.000 2.601 209 A HA 0.408 4.728 4.320 0.001 0.000 0.291 209 A C -0.118 177.508 177.584 0.070 0.000 1.075 209 A CA -0.436 51.675 52.037 0.123 0.000 0.671 209 A CB 0.625 19.593 19.000 -0.053 0.000 1.277 209 A HN 0.472 nan 8.150 nan 0.000 0.417 210 D N -0.409 120.024 120.400 0.056 0.000 2.454 210 D HA 0.406 5.047 4.640 0.001 0.000 0.219 210 D C 0.770 177.141 176.300 0.117 0.000 1.081 210 D CA 1.600 55.653 54.000 0.087 0.000 0.867 210 D CB 1.368 42.185 40.800 0.029 0.000 1.054 210 D HN 1.257 nan 8.370 nan 0.000 0.500 211 G N 0.425 109.275 108.800 0.082 0.000 2.369 211 G HA2 0.217 4.178 3.960 0.001 0.000 0.293 211 G HA3 0.217 4.178 3.960 0.001 0.000 0.293 211 G C -1.814 173.077 174.900 -0.016 0.000 1.301 211 G CA -0.885 44.260 45.100 0.075 0.000 0.913 211 G HN 0.019 nan 8.290 nan 0.000 0.540 212 I N 0.679 121.200 120.570 -0.082 0.000 2.608 212 I HA 0.673 4.844 4.170 0.001 0.000 0.295 212 I C 0.330 176.356 176.117 -0.153 0.000 1.049 212 I CA -0.778 60.423 61.300 -0.164 0.000 1.063 212 I CB 2.732 40.584 38.000 -0.247 0.000 1.248 212 I HN 0.873 nan 8.210 nan 0.000 0.424 213 T N 1.751 116.212 114.554 -0.155 0.000 2.907 213 T HA 0.601 4.952 4.350 0.001 0.000 0.292 213 T C -0.968 173.699 174.700 -0.054 0.000 1.043 213 T CA -0.619 61.450 62.100 -0.052 0.000 1.003 213 T CB 1.901 70.756 68.868 -0.021 0.000 1.084 213 T HN 0.323 nan 8.240 nan 0.000 0.483 214 F N 4.317 124.260 119.950 -0.012 0.000 2.420 214 F HA 0.713 5.240 4.527 0.001 0.000 0.342 214 F C -1.179 174.724 175.800 0.172 0.000 1.113 214 F CA -1.577 56.435 58.000 0.020 0.000 1.059 214 F CB 0.812 39.942 39.000 0.218 0.000 1.128 214 F HN 0.743 nan 8.300 nan 0.000 0.475 215 F N 5.194 124.601 119.950 -0.904 0.000 2.629 215 F HA 0.853 5.380 4.527 0.001 0.000 0.316 215 F C -2.000 173.327 175.800 -0.788 0.000 1.081 215 F CA -1.876 55.725 58.000 -0.666 0.000 0.954 215 F CB 1.179 39.954 39.000 -0.374 0.000 1.337 215 F HN 0.295 nan 8.300 nan 0.000 0.474 216 I N 1.848 122.183 120.570 -0.391 0.000 2.582 216 I HA 0.842 5.013 4.170 0.001 0.000 0.292 216 I C -0.629 175.440 176.117 -0.080 0.000 1.066 216 I CA -0.982 60.103 61.300 -0.358 0.000 1.053 216 I CB 1.811 39.647 38.000 -0.273 0.000 1.241 216 I HN 1.073 nan 8.210 nan 0.000 0.421 217 A N 4.213 126.986 122.820 -0.079 0.000 2.599 217 A HA 0.537 4.858 4.320 0.001 0.000 0.290 217 A C -1.101 176.494 177.584 0.018 0.000 1.101 217 A CA -0.914 51.138 52.037 0.026 0.000 0.674 217 A CB 1.240 20.321 19.000 0.135 0.000 1.277 217 A HN 0.786 nan 8.150 nan 0.000 0.419 218 N N 0.662 119.384 118.700 0.037 0.000 2.232 218 N HA -0.087 4.653 4.740 0.001 0.000 0.251 218 N C 1.143 176.668 175.510 0.024 0.000 1.242 218 N CA 0.993 54.070 53.050 0.044 0.000 0.837 218 N CB 0.180 38.689 38.487 0.036 0.000 1.079 218 N HN 0.926 nan 8.380 nan 0.000 0.461 219 T N -2.017 112.555 114.554 0.031 0.000 2.759 219 T HA -0.243 4.108 4.350 0.001 0.000 0.269 219 T C 0.805 175.478 174.700 -0.045 0.000 1.042 219 T CA 1.490 63.587 62.100 -0.006 0.000 1.140 219 T CB -0.393 68.469 68.868 -0.010 0.000 0.864 219 T HN 0.726 nan 8.240 nan 0.000 0.455 220 D N 1.361 121.741 120.400 -0.034 0.000 2.352 220 D HA 0.076 4.717 4.640 0.001 0.000 0.236 220 D C 0.482 176.762 176.300 -0.032 0.000 1.148 220 D CA -0.179 53.794 54.000 -0.045 0.000 0.844 220 D CB -0.816 39.960 40.800 -0.041 0.000 0.933 220 D HN 0.326 nan 8.370 nan 0.000 0.507 221 T N 0.449 114.993 114.554 -0.017 0.000 2.928 221 T HA 0.277 4.628 4.350 0.001 0.000 0.305 221 T C 0.056 174.749 174.700 -0.013 0.000 1.035 221 T CA -0.038 62.063 62.100 0.000 0.000 1.145 221 T CB 0.337 69.246 68.868 0.070 0.000 0.963 221 T HN 0.363 nan 8.240 nan 0.000 0.545 222 S N 4.070 119.748 115.700 -0.037 0.000 2.618 222 S HA 0.568 5.038 4.470 0.001 0.000 0.277 222 S C -0.344 174.205 174.600 -0.085 0.000 1.138 222 S CA -1.131 57.039 58.200 -0.049 0.000 0.844 222 S CB 0.783 63.955 63.200 -0.046 0.000 1.127 222 S HN 0.716 nan 8.310 nan 0.000 0.474 223 I N 2.505 123.021 120.570 -0.089 0.000 2.769 223 I HA 0.133 4.303 4.170 0.001 0.000 0.285 223 I C -2.083 173.976 176.117 -0.097 0.000 1.173 223 I CA -1.069 60.161 61.300 -0.117 0.000 1.389 223 I CB -0.314 37.629 38.000 -0.096 0.000 1.404 223 I HN 0.461 nan 8.210 nan 0.000 0.544 224 P HA 0.017 nan 4.420 nan 0.000 0.272 224 P C -0.219 177.047 177.300 -0.056 0.000 1.223 224 P CA -0.336 62.720 63.100 -0.074 0.000 0.784 224 P CB 0.636 32.293 31.700 -0.071 0.000 0.923 225 S N 1.690 117.366 115.700 -0.039 0.000 2.544 225 S HA 0.317 4.788 4.470 0.001 0.000 0.290 225 S C 1.325 175.910 174.600 -0.026 0.000 1.276 225 S CA 0.908 59.089 58.200 -0.031 0.000 1.075 225 S CB -1.362 61.824 63.200 -0.024 0.000 0.849 225 S HN 0.910 nan 8.310 nan 0.000 0.494 226 G N 3.031 111.815 108.800 -0.028 0.000 2.136 226 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 226 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 226 G C 0.548 175.436 174.900 -0.019 0.000 0.989 226 G CA 0.614 45.701 45.100 -0.022 0.000 0.682 226 G HN 1.617 nan 8.290 nan 0.000 0.522 227 S N -0.427 115.254 115.700 -0.032 0.000 2.597 227 S HA 0.560 5.030 4.470 0.001 0.000 0.224 227 S C 1.384 175.958 174.600 -0.043 0.000 0.955 227 S CA 0.751 58.930 58.200 -0.035 0.000 0.933 227 S CB 0.569 63.726 63.200 -0.073 0.000 0.788 227 S HN 1.530 nan 8.310 nan 0.000 0.488 228 G N 0.438 109.213 108.800 -0.042 0.000 2.684 228 G HA2 0.464 4.425 3.960 0.001 0.000 0.255 228 G HA3 0.464 4.425 3.960 0.001 0.000 0.255 228 G C 1.002 175.877 174.900 -0.041 0.000 1.219 228 G CA -0.110 44.962 45.100 -0.048 0.000 0.901 228 G HN 1.033 nan 8.290 nan 0.000 0.548 229 G N 0.942 109.711 108.800 -0.051 0.000 2.692 229 G HA2 -0.447 3.514 3.960 0.001 0.000 0.339 229 G HA3 -0.447 3.514 3.960 0.001 0.000 0.339 229 G C 1.653 176.542 174.900 -0.019 0.000 1.226 229 G CA 1.910 46.977 45.100 -0.056 0.000 0.979 229 G HN 1.342 nan 8.290 nan 0.000 0.549 230 R N 1.081 121.582 120.500 0.001 0.000 2.241 230 R HA 0.176 4.516 4.340 0.001 0.000 0.224 230 R C 2.288 178.622 176.300 0.057 0.000 1.101 230 R CA 1.785 57.917 56.100 0.053 0.000 0.995 230 R CB -0.365 29.979 30.300 0.073 0.000 0.870 230 R HN 0.528 nan 8.270 nan 0.000 0.463 231 L N 0.951 122.198 121.223 0.040 0.000 2.592 231 L HA 0.214 4.555 4.340 0.001 0.000 0.227 231 L C 0.712 177.617 176.870 0.058 0.000 1.127 231 L CA -0.040 54.848 54.840 0.081 0.000 0.884 231 L CB -0.104 42.004 42.059 0.080 0.000 1.065 231 L HN 0.185 nan 8.230 nan 0.000 0.457 232 L N 0.267 121.488 121.223 -0.004 0.000 4.496 232 L HA -0.284 4.057 4.340 0.001 0.000 0.419 232 L C 1.135 177.911 176.870 -0.157 0.000 1.139 232 L CA 0.358 55.162 54.840 -0.060 0.000 0.975 232 L CB -2.280 39.757 42.059 -0.036 0.000 2.099 232 L HN 0.549 nan 8.230 nan 0.000 0.818 233 G N -0.807 107.902 108.800 -0.150 0.000 2.153 233 G HA2 -0.322 3.638 3.960 0.001 0.000 0.252 233 G HA3 -0.322 3.638 3.960 0.001 0.000 0.252 233 G C 0.570 175.252 174.900 -0.362 0.000 0.994 233 G CA 0.534 45.506 45.100 -0.214 0.000 0.698 233 G HN 0.425 nan 8.290 nan 0.000 0.521 234 L N -2.360 118.618 121.223 -0.409 0.000 2.577 234 L HA 0.499 4.840 4.340 0.001 0.000 0.225 234 L C 0.546 176.945 176.870 -0.785 0.000 1.053 234 L CA 0.193 54.583 54.840 -0.751 0.000 0.866 234 L CB 0.259 41.715 42.059 -1.005 0.000 1.132 234 L HN 0.121 nan 8.230 nan 0.000 0.486 235 F N 0.030 119.894 119.950 -0.143 0.000 2.551 235 F HA 0.399 4.927 4.527 0.002 0.000 0.316 235 F C -1.742 174.013 175.800 -0.075 0.000 1.089 235 F CA -2.025 55.917 58.000 -0.095 0.000 0.915 235 F CB 1.148 40.103 39.000 -0.075 0.000 1.186 235 F HN -0.302 nan 8.300 nan 0.000 0.456 236 P HA 0.032 nan 4.420 nan 0.000 0.236 236 P C -0.787 176.544 177.300 0.051 0.000 1.177 236 P CA 0.900 64.034 63.100 0.057 0.000 0.773 236 P CB 0.300 32.023 31.700 0.038 0.000 0.878 237 D N -2.137 118.306 120.400 0.071 0.000 2.677 237 D HA 0.439 5.080 4.640 0.001 0.000 0.298 237 D C -0.254 176.038 176.300 -0.014 0.000 1.250 237 D CA -0.974 53.038 54.000 0.021 0.000 0.888 237 D CB 0.021 40.823 40.800 0.003 0.000 1.397 237 D HN -0.194 nan 8.370 nan 0.000 0.461 238 A N -0.338 122.457 122.820 -0.042 0.000 2.379 238 A HA 0.212 4.533 4.320 0.001 0.000 0.236 238 A C 0.301 177.816 177.584 -0.115 0.000 1.272 238 A CA -0.407 51.581 52.037 -0.082 0.000 0.886 238 A CB -1.315 17.656 19.000 -0.048 0.000 0.962 238 A HN 0.475 nan 8.150 nan 0.000 0.504 239 N N 0.000 118.635 118.700 -0.109 0.000 1.763 239 N HA 0.000 4.741 4.740 0.001 0.000 0.220 239 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 239 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667