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 3gwc_1_A DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PKTATNAGYL RHIIDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG MEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFADQPNAI LRRKQARQAA RAVLPNATET RIVVTGNYRA WRHFIAMRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATSPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 E N 1.985 122.177 120.200 -0.012 0.000 2.227 3 E HA 0.512 4.863 4.350 0.000 0.000 0.282 3 E C -0.025 176.567 176.600 -0.013 0.000 1.015 3 E CA 0.280 56.674 56.400 -0.009 0.000 0.823 3 E CB 0.916 30.611 29.700 -0.008 0.000 1.081 3 E HN 0.475 nan 8.360 nan 0.000 0.396 4 T N 0.812 115.360 114.554 -0.010 0.000 2.928 4 T HA 0.712 5.062 4.350 0.000 0.000 0.284 4 T C -0.235 174.456 174.700 -0.014 0.000 1.008 4 T CA -0.918 61.174 62.100 -0.013 0.000 1.057 4 T CB 1.674 70.536 68.868 -0.010 0.000 1.018 4 T HN 0.399 nan 8.240 nan 0.000 0.493 5 A N 3.735 126.543 122.820 -0.020 0.000 2.304 5 A HA 0.753 5.073 4.320 0.000 0.000 0.314 5 A C -2.555 175.013 177.584 -0.026 0.000 1.187 5 A CA -1.840 50.184 52.037 -0.023 0.000 0.810 5 A CB 0.609 19.592 19.000 -0.028 0.000 1.183 5 A HN 0.768 nan 8.150 nan 0.000 0.487 6 P HA 0.341 nan 4.420 nan 0.000 0.282 6 P C -0.372 176.905 177.300 -0.039 0.000 1.249 6 P CA -0.569 62.514 63.100 -0.028 0.000 0.806 6 P CB 1.006 32.693 31.700 -0.022 0.000 0.984 7 L N 2.892 124.089 121.223 -0.044 0.000 2.540 7 L HA 0.162 4.502 4.340 0.000 0.000 0.276 7 L C 0.366 177.200 176.870 -0.061 0.000 1.212 7 L CA 0.810 55.616 54.840 -0.058 0.000 0.893 7 L CB -0.476 41.548 42.059 -0.058 0.000 1.138 7 L HN 0.447 nan 8.230 nan 0.000 0.491 8 R N 3.739 124.193 120.500 -0.077 0.000 2.574 8 R HA 0.699 5.039 4.340 0.000 0.000 0.288 8 R C -1.967 174.279 176.300 -0.090 0.000 1.004 8 R CA -0.708 55.351 56.100 -0.069 0.000 0.895 8 R CB 1.684 31.956 30.300 -0.047 0.000 1.191 8 R HN 0.518 nan 8.270 nan 0.000 0.444 9 V N 4.708 124.575 119.914 -0.079 0.000 2.407 9 V HA 0.359 4.479 4.120 0.000 0.000 0.291 9 V C -0.684 175.429 176.094 0.031 0.000 1.018 9 V CA -0.710 61.535 62.300 -0.092 0.000 0.842 9 V CB 1.590 33.255 31.823 -0.264 0.000 0.996 9 V HN 0.760 nan 8.190 nan 0.000 0.426 10 Q N 3.852 123.749 119.800 0.161 0.000 2.333 10 Q HA 0.557 4.897 4.340 0.000 0.000 0.268 10 Q C -0.784 175.425 176.000 0.347 0.000 1.007 10 Q CA -0.641 55.293 55.803 0.218 0.000 0.810 10 Q CB 3.111 31.968 28.738 0.200 0.000 1.264 10 Q HN 0.695 nan 8.270 nan 0.000 0.452 11 L N 5.000 126.395 121.223 0.287 0.000 2.361 11 L HA 0.210 4.550 4.340 0.000 0.000 0.278 11 L C 0.493 177.370 176.870 0.012 0.000 1.113 11 L CA 0.278 55.162 54.840 0.075 0.000 0.849 11 L CB 0.350 42.412 42.059 0.004 0.000 1.155 11 L HN 0.814 nan 8.230 nan 0.000 0.452 12 I N 2.062 122.608 120.570 -0.040 0.000 4.403 12 I HA 0.599 4.769 4.170 0.000 0.000 0.331 12 I C 0.250 176.347 176.117 -0.033 0.000 1.327 12 I CA -0.131 61.168 61.300 -0.002 0.000 1.175 12 I CB 0.600 38.626 38.000 0.044 0.000 1.165 12 I HN 0.515 nan 8.210 nan 0.000 0.413 13 A N 1.920 124.692 122.820 -0.080 0.000 2.589 13 A HA 0.773 5.093 4.320 0.000 0.000 0.296 13 A C -0.923 176.622 177.584 -0.065 0.000 1.062 13 A CA -0.615 51.392 52.037 -0.050 0.000 0.686 13 A CB 1.550 20.537 19.000 -0.022 0.000 1.282 13 A HN 0.341 nan 8.150 nan 0.000 0.404 14 K N -0.187 120.202 120.400 -0.017 0.000 2.466 14 K HA 0.769 5.089 4.320 0.000 0.000 0.277 14 K C -0.987 175.634 176.600 0.036 0.000 1.039 14 K CA -0.730 55.566 56.287 0.015 0.000 0.904 14 K CB 1.196 33.716 32.500 0.033 0.000 1.506 14 K HN 0.396 nan 8.250 nan 0.000 0.441 15 T N 1.198 115.786 114.554 0.057 0.000 2.856 15 T HA 0.119 4.470 4.350 0.000 0.000 0.292 15 T C -1.023 173.734 174.700 0.096 0.000 0.980 15 T CA -0.011 62.127 62.100 0.063 0.000 1.091 15 T CB 0.760 69.655 68.868 0.044 0.000 0.936 15 T HN 0.504 nan 8.240 nan 0.000 0.503 16 D N 1.924 122.379 120.400 0.092 0.000 2.233 16 D HA 0.338 4.978 4.640 0.000 0.000 0.240 16 D C -1.263 175.131 176.300 0.157 0.000 1.074 16 D CA -0.700 53.363 54.000 0.104 0.000 0.838 16 D CB 0.489 41.320 40.800 0.052 0.000 1.124 16 D HN 0.273 nan 8.370 nan 0.000 0.475 17 F N 4.632 124.589 119.950 0.012 0.000 2.458 17 F HA 0.566 5.093 4.527 0.000 0.000 0.336 17 F C -1.756 174.032 175.800 -0.020 0.000 1.114 17 F CA -1.172 56.826 58.000 -0.003 0.000 0.987 17 F CB 1.239 40.261 39.000 0.036 0.000 1.130 17 F HN 0.246 nan 8.300 nan 0.000 0.458 18 L N 6.281 127.025 121.223 -0.798 0.000 2.377 18 L HA 0.723 5.064 4.340 0.000 0.000 0.270 18 L C -0.564 175.672 176.870 -1.057 0.000 0.991 18 L CA -0.516 53.877 54.840 -0.745 0.000 0.851 18 L CB 0.919 42.762 42.059 -0.361 0.000 1.218 18 L HN 0.792 nan 8.230 nan 0.000 0.420 19 A N 6.871 129.066 122.820 -1.042 0.000 2.540 19 A HA 0.447 4.767 4.320 0.000 0.000 0.239 19 A C -2.177 175.170 177.584 -0.396 0.000 1.061 19 A CA -0.615 51.041 52.037 -0.634 0.000 0.758 19 A CB -0.817 18.186 19.000 0.004 0.000 0.991 19 A HN 0.599 nan 8.150 nan 0.000 0.502 20 P HA 0.179 nan 4.420 nan 0.000 0.271 20 P C -2.204 175.021 177.300 -0.126 0.000 1.233 20 P CA -1.193 61.775 63.100 -0.219 0.000 0.764 20 P CB 0.432 32.021 31.700 -0.185 0.000 0.825 21 P HA -0.152 nan 4.420 nan 0.000 0.218 21 P C 0.766 178.029 177.300 -0.061 0.000 1.148 21 P CA 1.383 64.439 63.100 -0.073 0.000 0.822 21 P CB 0.062 31.720 31.700 -0.069 0.000 0.784 22 D N -1.271 119.087 120.400 -0.069 0.000 2.348 22 D HA -0.027 4.613 4.640 0.000 0.000 0.216 22 D C 0.304 176.541 176.300 -0.105 0.000 0.970 22 D CA 0.493 54.453 54.000 -0.067 0.000 0.889 22 D CB -0.289 40.478 40.800 -0.055 0.000 0.912 22 D HN 0.038 nan 8.370 nan 0.000 0.524 23 V N 3.027 122.853 119.914 -0.148 0.000 2.461 23 V HA 0.154 4.275 4.120 0.000 0.000 0.275 23 V C -1.948 174.022 176.094 -0.208 0.000 1.047 23 V CA -1.229 60.875 62.300 -0.326 0.000 0.955 23 V CB 1.295 32.840 31.823 -0.464 0.000 0.988 23 V HN 0.005 nan 8.190 nan 0.000 0.471 24 P HA 0.181 nan 4.420 nan 0.000 0.231 24 P C -0.913 176.494 177.300 0.179 0.000 1.811 24 P CA 0.012 63.112 63.100 0.001 0.000 1.051 24 P CB -0.234 31.485 31.700 0.031 0.000 1.951 25 W N 2.721 123.995 121.300 -0.044 0.000 3.479 25 W HA 0.488 5.148 4.660 0.000 0.000 0.304 25 W C -1.545 175.020 176.519 0.077 0.000 1.243 25 W CA -0.132 57.259 57.345 0.076 0.000 1.202 25 W CB 1.631 31.201 29.460 0.183 0.000 1.346 25 W HN 0.177 nan 8.180 nan 0.000 0.539 26 T N 1.498 115.603 114.554 -0.749 0.000 2.864 26 T HA 0.815 5.165 4.350 0.000 0.000 0.299 26 T C -1.177 172.779 174.700 -1.240 0.000 1.166 26 T CA -0.597 60.949 62.100 -0.924 0.000 1.007 26 T CB 1.955 70.599 68.868 -0.373 0.000 1.219 26 T HN 0.616 nan 8.240 nan 0.000 0.506 27 T N -0.630 113.388 114.554 -0.895 0.000 2.816 27 T HA 0.372 4.723 4.350 0.000 0.000 0.299 27 T C -0.296 174.275 174.700 -0.216 0.000 1.230 27 T CA -0.397 61.406 62.100 -0.496 0.000 1.007 27 T CB 1.863 70.537 68.868 -0.324 0.000 1.289 27 T HN 0.705 nan 8.240 nan 0.000 0.508 28 D N 0.795 121.133 120.400 -0.103 0.000 2.420 28 D HA 0.253 4.893 4.640 0.000 0.000 0.233 28 D C 0.211 176.514 176.300 0.005 0.000 1.017 28 D CA 0.922 54.903 54.000 -0.032 0.000 0.951 28 D CB -0.248 40.554 40.800 0.004 0.000 0.877 28 D HN 0.733 nan 8.370 nan 0.000 0.528 29 A N -0.334 122.495 122.820 0.015 0.000 2.581 29 A HA 0.564 4.884 4.320 0.000 0.000 0.290 29 A C -1.227 176.411 177.584 0.091 0.000 1.119 29 A CA -0.578 51.495 52.037 0.059 0.000 0.670 29 A CB 1.290 20.340 19.000 0.082 0.000 1.280 29 A HN 0.165 nan 8.150 nan 0.000 0.425 30 D N -1.250 119.219 120.400 0.116 0.000 2.758 30 D HA 0.697 5.337 4.640 0.000 0.000 0.279 30 D C 0.748 177.152 176.300 0.173 0.000 1.111 30 D CA 0.404 54.510 54.000 0.176 0.000 1.109 30 D CB 0.387 41.274 40.800 0.145 0.000 1.428 30 D HN 2.032 nan 8.370 nan 0.000 0.586 31 G N -0.950 107.985 108.800 0.225 0.000 2.581 31 G HA2 -0.164 3.796 3.960 0.000 0.000 0.291 31 G HA3 -0.164 3.796 3.960 0.000 0.000 0.291 31 G C 1.069 176.054 174.900 0.141 0.000 1.277 31 G CA 1.388 46.605 45.100 0.196 0.000 0.959 31 G HN 1.212 nan 8.290 nan 0.000 0.554 32 G N 0.639 109.538 108.800 0.164 0.000 2.529 32 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 32 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 32 G C 0.224 175.249 174.900 0.208 0.000 1.177 32 G CA 2.398 47.597 45.100 0.166 0.000 0.773 32 G HN 0.730 nan 8.290 nan 0.000 0.573 33 P HA -0.023 nan 4.420 nan 0.000 0.218 33 P C 2.054 179.421 177.300 0.111 0.000 1.148 33 P CA 1.929 65.167 63.100 0.230 0.000 0.822 33 P CB -0.145 31.666 31.700 0.184 0.000 0.784 34 A N -0.482 122.342 122.820 0.007 0.000 1.872 34 A HA -0.142 4.178 4.320 0.000 0.000 0.214 34 A C 2.106 179.385 177.584 -0.509 0.000 1.187 34 A CA 1.250 53.222 52.037 -0.107 0.000 0.614 34 A CB -1.660 17.304 19.000 -0.059 0.000 0.826 34 A HN 0.144 nan 8.150 nan 0.000 0.442 35 L N 0.319 121.025 121.223 -0.861 0.000 1.997 35 L HA -0.178 4.162 4.340 0.000 0.000 0.216 35 L C 2.365 179.137 176.870 -0.163 0.000 1.074 35 L CA 2.295 56.722 54.840 -0.688 0.000 0.763 35 L CB -0.777 41.140 42.059 -0.237 0.000 0.890 35 L HN 0.164 nan 8.230 nan 0.000 0.434 36 V N -0.144 119.767 119.914 -0.004 0.000 2.343 36 V HA -0.307 3.813 4.120 0.000 0.000 0.247 36 V C 2.613 178.775 176.094 0.114 0.000 1.051 36 V CA 1.988 64.368 62.300 0.132 0.000 1.036 36 V CB -0.732 31.236 31.823 0.242 0.000 0.654 36 V HN 0.659 nan 8.190 nan 0.000 0.451 37 E N -0.221 120.024 120.200 0.076 0.000 2.051 37 E HA -0.279 4.071 4.350 0.000 0.000 0.192 37 E C 2.130 178.584 176.600 -0.243 0.000 0.991 37 E CA 1.702 58.066 56.400 -0.059 0.000 0.799 37 E CB -0.261 29.465 29.700 0.044 0.000 0.748 37 E HN 0.555 nan 8.360 nan 0.000 0.449 38 F N 1.228 120.943 119.950 -0.391 0.000 2.095 38 F HA -0.190 4.338 4.527 0.000 0.000 0.298 38 F C 2.122 177.771 175.800 -0.252 0.000 1.104 38 F CA 1.847 59.514 58.000 -0.554 0.000 1.232 38 F CB -0.545 38.184 39.000 -0.452 0.000 0.987 38 F HN 0.117 nan 8.300 nan 0.000 0.475 39 A N 0.387 123.164 122.820 -0.072 0.000 1.883 39 A HA -0.092 4.228 4.320 0.000 0.000 0.217 39 A C 2.499 180.014 177.584 -0.114 0.000 1.186 39 A CA 1.803 53.762 52.037 -0.130 0.000 0.624 39 A CB -1.865 17.064 19.000 -0.119 0.000 0.822 39 A HN 0.537 nan 8.150 nan 0.000 0.444 40 G N -0.650 108.149 108.800 -0.002 0.000 2.440 40 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 40 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 40 G C 1.756 176.682 174.900 0.043 0.000 1.154 40 G CA 0.909 46.095 45.100 0.144 0.000 0.767 40 G HN 0.577 nan 8.290 nan 0.000 0.552 41 R N 0.422 120.752 120.500 -0.282 0.000 2.148 41 R HA 0.122 4.462 4.340 0.000 0.000 0.223 41 R C 2.961 178.734 176.300 -0.878 0.000 1.088 41 R CA 0.798 56.552 56.100 -0.576 0.000 0.985 41 R CB -0.276 29.516 30.300 -0.847 0.000 0.880 41 R HN 0.351 nan 8.270 nan 0.000 0.451 42 A N 0.785 123.160 122.820 -0.741 0.000 1.972 42 A HA -0.180 4.140 4.320 0.000 0.000 0.219 42 A C 2.300 179.696 177.584 -0.314 0.000 1.169 42 A CA 1.362 53.089 52.037 -0.517 0.000 0.635 42 A CB -0.702 18.087 19.000 -0.351 0.000 0.810 42 A HN 0.437 nan 8.150 nan 0.000 0.446 43 C N -2.569 116.599 119.300 -0.219 0.000 2.422 43 C HA -0.058 4.402 4.460 0.000 0.000 0.279 43 C C 2.087 176.843 174.990 -0.390 0.000 1.305 43 C CA 0.782 59.646 59.018 -0.257 0.000 1.757 43 C CB -1.564 26.023 27.740 -0.255 0.000 1.962 43 C HN 0.714 nan 8.230 nan 0.000 0.499 44 Y N -0.658 119.467 120.300 -0.291 0.000 2.444 44 Y HA 0.140 4.690 4.550 0.000 0.000 0.249 44 Y C 1.092 176.773 175.900 -0.365 0.000 1.134 44 Y CA -0.046 57.896 58.100 -0.263 0.000 1.261 44 Y CB -0.312 38.023 38.460 -0.208 0.000 1.143 44 Y HN 0.197 nan 8.280 nan 0.000 0.523 45 Q N 0.626 120.162 119.800 -0.440 0.000 2.416 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.319 45 Q C 0.226 175.702 176.000 -0.872 0.000 1.318 45 Q CA 1.140 56.494 55.803 -0.748 0.000 0.915 45 Q CB -2.089 26.514 28.738 -0.227 0.000 1.184 45 Q HN 0.504 nan 8.270 nan 0.000 0.444 46 S N -2.529 112.643 115.700 -0.881 0.000 3.208 46 S HA 0.317 4.788 4.470 0.000 0.000 0.195 46 S C 0.595 174.975 174.600 -0.367 0.000 1.394 46 S CA -0.874 57.061 58.200 -0.441 0.000 1.127 46 S CB -0.456 62.607 63.200 -0.227 0.000 1.282 46 S HN 0.431 nan 8.310 nan 0.000 0.513 47 W N 2.161 123.478 121.300 0.028 0.000 2.595 47 W HA 0.073 4.733 4.660 0.000 0.000 0.257 47 W C 1.372 178.013 176.519 0.204 0.000 1.267 47 W CA -0.078 57.329 57.345 0.103 0.000 1.300 47 W CB -0.161 29.372 29.460 0.121 0.000 1.120 47 W HN 0.616 nan 8.180 nan 0.000 0.618 48 S N 0.740 116.604 115.700 0.275 0.000 2.707 48 S HA 0.523 4.993 4.470 0.000 0.000 0.276 48 S C -0.183 174.507 174.600 0.149 0.000 1.179 48 S CA -0.877 57.446 58.200 0.204 0.000 0.992 48 S CB 1.396 64.682 63.200 0.144 0.000 1.030 48 S HN 0.086 nan 8.310 nan 0.000 0.554 49 K N 1.176 121.643 120.400 0.111 0.000 2.753 49 K HA 0.315 4.635 4.320 0.000 0.000 0.185 49 K C -2.186 174.443 176.600 0.050 0.000 1.071 49 K CA -1.344 54.996 56.287 0.089 0.000 0.999 49 K CB 1.047 33.603 32.500 0.093 0.000 1.244 49 K HN 0.440 nan 8.250 nan 0.000 0.594 50 P HA -0.096 nan 4.420 nan 0.000 0.222 50 P C -0.158 177.140 177.300 -0.003 0.000 1.153 50 P CA 0.704 63.811 63.100 0.012 0.000 0.798 50 P CB 0.230 31.931 31.700 0.000 0.000 0.796 51 N N -0.094 118.599 118.700 -0.012 0.000 2.444 51 N HA 0.151 4.891 4.740 0.000 0.000 0.262 51 N C -1.924 173.577 175.510 -0.016 0.000 0.974 51 N CA -2.478 50.553 53.050 -0.031 0.000 0.933 51 N CB 1.372 39.812 38.487 -0.078 0.000 1.137 51 N HN -0.254 nan 8.380 nan 0.000 0.498 52 P HA -0.209 nan 4.420 nan 0.000 0.217 52 P C 1.131 178.428 177.300 -0.004 0.000 1.158 52 P CA 2.428 65.526 63.100 -0.004 0.000 0.887 52 P CB 0.252 31.948 31.700 -0.006 0.000 0.792 53 K N -0.727 119.659 120.400 -0.023 0.000 2.211 53 K HA -0.060 4.260 4.320 0.000 0.000 0.203 53 K C 1.728 178.313 176.600 -0.025 0.000 1.050 53 K CA 1.988 58.259 56.287 -0.027 0.000 0.945 53 K CB -1.818 30.653 32.500 -0.048 0.000 0.732 53 K HN 0.487 nan 8.250 nan 0.000 0.451 54 T N -4.321 110.210 114.554 -0.038 0.000 3.132 54 T HA 0.569 4.919 4.350 0.000 0.000 0.274 54 T C 1.635 176.408 174.700 0.121 0.000 1.011 54 T CA 0.564 62.671 62.100 0.012 0.000 0.899 54 T CB 0.657 69.438 68.868 -0.145 0.000 1.089 54 T HN 0.287 nan 8.240 nan 0.000 0.543 55 A N 1.681 124.547 122.820 0.076 0.000 2.238 55 A HA 0.394 4.714 4.320 0.000 0.000 0.208 55 A C 1.382 179.014 177.584 0.081 0.000 1.177 55 A CA 0.504 52.591 52.037 0.084 0.000 0.804 55 A CB -0.551 18.477 19.000 0.047 0.000 0.823 55 A HN 0.699 nan 8.150 nan 0.000 0.482 56 T N -4.431 110.178 114.554 0.092 0.000 2.932 56 T HA 0.266 4.616 4.350 0.000 0.000 0.289 56 T C 0.873 175.654 174.700 0.135 0.000 1.039 56 T CA -0.234 61.915 62.100 0.083 0.000 1.024 56 T CB 1.207 70.110 68.868 0.059 0.000 1.090 56 T HN 0.204 nan 8.240 nan 0.000 0.496 57 N N 0.841 119.613 118.700 0.119 0.000 2.043 57 N HA -0.203 4.537 4.740 0.000 0.000 0.193 57 N C 2.091 177.707 175.510 0.176 0.000 1.037 57 N CA 1.583 54.730 53.050 0.162 0.000 0.851 57 N CB -0.472 38.090 38.487 0.126 0.000 1.027 57 N HN 0.793 nan 8.380 nan 0.000 0.422 58 A N 0.499 123.394 122.820 0.125 0.000 1.940 58 A HA -0.036 4.284 4.320 0.000 0.000 0.219 58 A C 2.342 179.993 177.584 0.112 0.000 1.176 58 A CA 1.966 54.069 52.037 0.109 0.000 0.631 58 A CB -1.326 17.721 19.000 0.078 0.000 0.814 58 A HN 0.525 nan 8.150 nan 0.000 0.446 59 G N -1.789 107.078 108.800 0.112 0.000 2.421 59 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 59 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 59 G C 1.570 176.548 174.900 0.129 0.000 1.171 59 G CA 1.241 46.398 45.100 0.095 0.000 0.775 59 G HN 0.565 nan 8.290 nan 0.000 0.543 60 Y N 1.014 121.357 120.300 0.072 0.000 2.145 60 Y HA -0.055 4.495 4.550 0.000 0.000 0.286 60 Y C 2.694 178.663 175.900 0.116 0.000 1.145 60 Y CA 1.409 59.571 58.100 0.102 0.000 1.148 60 Y CB -0.147 38.384 38.460 0.119 0.000 0.981 60 Y HN 0.091 nan 8.280 nan 0.000 0.507 61 L N -0.185 121.205 121.223 0.278 0.000 2.046 61 L HA -0.248 4.093 4.340 0.000 0.000 0.208 61 L C 2.691 179.592 176.870 0.051 0.000 1.077 61 L CA 1.761 56.705 54.840 0.173 0.000 0.747 61 L CB -0.593 41.566 42.059 0.167 0.000 0.896 61 L HN 0.185 nan 8.230 nan 0.000 0.432 62 R N -0.643 119.887 120.500 0.050 0.000 2.120 62 R HA -0.239 4.101 4.340 0.000 0.000 0.234 62 R C 2.376 178.657 176.300 -0.032 0.000 1.123 62 R CA 1.722 57.830 56.100 0.013 0.000 0.975 62 R CB -0.226 30.092 30.300 0.030 0.000 0.866 62 R HN 0.400 nan 8.270 nan 0.000 0.446 63 H N 0.481 119.454 119.070 -0.163 0.000 2.326 63 H HA -0.013 4.543 4.556 0.000 0.000 0.301 63 H C 1.934 177.058 175.328 -0.341 0.000 1.081 63 H CA 2.110 58.002 56.048 -0.261 0.000 1.334 63 H CB -0.255 29.304 29.762 -0.337 0.000 1.385 63 H HN 0.153 nan 8.280 nan 0.000 0.504 64 I N -0.026 120.248 120.570 -0.492 0.000 2.185 64 I HA -0.308 3.862 4.170 0.000 0.000 0.246 64 I C 2.180 178.013 176.117 -0.473 0.000 1.088 64 I CA 1.691 62.701 61.300 -0.483 0.000 1.347 64 I CB -0.272 37.633 38.000 -0.159 0.000 1.041 64 I HN 0.324 nan 8.210 nan 0.000 0.415 65 I N 0.283 120.685 120.570 -0.280 0.000 2.286 65 I HA -0.268 3.902 4.170 0.000 0.000 0.245 65 I C 1.982 177.941 176.117 -0.264 0.000 1.104 65 I CA 1.284 62.471 61.300 -0.189 0.000 1.397 65 I CB -0.356 37.655 38.000 0.017 0.000 1.072 65 I HN 0.180 nan 8.210 nan 0.000 0.417 66 D N 0.240 120.484 120.400 -0.260 0.000 2.144 66 D HA -0.125 4.515 4.640 0.000 0.000 0.200 66 D C 2.159 178.264 176.300 -0.326 0.000 0.978 66 D CA 1.540 55.407 54.000 -0.221 0.000 0.833 66 D CB -0.246 40.460 40.800 -0.157 0.000 0.961 66 D HN 0.330 nan 8.370 nan 0.000 0.470 67 V N -2.681 116.906 119.914 -0.544 0.000 3.573 67 V HA 0.367 4.487 4.120 0.000 0.000 0.270 67 V C 1.376 177.065 176.094 -0.675 0.000 1.221 67 V CA 0.630 62.556 62.300 -0.622 0.000 1.163 67 V CB -0.493 30.795 31.823 -0.893 0.000 0.847 67 V HN 0.224 nan 8.190 nan 0.000 0.468 68 G N 0.778 109.112 108.800 -0.777 0.000 2.198 68 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 68 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 68 G C -0.038 174.347 174.900 -0.859 0.000 1.042 68 G CA 0.556 45.014 45.100 -1.071 0.000 0.791 68 G HN 0.827 nan 8.290 nan 0.000 0.502 69 H N -0.503 118.149 119.070 -0.697 0.000 2.768 69 H HA 0.359 4.915 4.556 0.000 0.000 0.219 69 H C 1.294 176.458 175.328 -0.275 0.000 1.898 69 H CA -0.699 55.127 56.048 -0.369 0.000 1.313 69 H CB -0.205 29.428 29.762 -0.214 0.000 1.701 69 H HN 0.448 nan 8.280 nan 0.000 0.534 70 F N 0.336 120.331 119.950 0.074 0.000 2.407 70 F HA -0.200 4.327 4.527 0.000 0.000 0.299 70 F C 2.665 178.476 175.800 0.018 0.000 1.097 70 F CA 0.526 58.548 58.000 0.036 0.000 1.422 70 F CB 0.099 39.110 39.000 0.017 0.000 1.067 70 F HN 0.433 nan 8.300 nan 0.000 0.539 71 S N -0.035 115.748 115.700 0.139 0.000 2.419 71 S HA -0.153 4.317 4.470 0.000 0.000 0.233 71 S C 1.935 176.541 174.600 0.010 0.000 1.016 71 S CA 1.277 59.497 58.200 0.033 0.000 0.974 71 S CB -1.134 62.062 63.200 -0.006 0.000 0.786 71 S HN 0.190 nan 8.310 nan 0.000 0.492 72 V N 2.226 122.196 119.914 0.094 0.000 2.490 72 V HA -0.103 4.017 4.120 0.000 0.000 0.250 72 V C 2.396 178.604 176.094 0.191 0.000 1.061 72 V CA 1.632 64.040 62.300 0.179 0.000 1.064 72 V CB -0.927 31.016 31.823 0.200 0.000 0.670 72 V HN 0.533 nan 8.190 nan 0.000 0.461 73 L N -0.328 120.994 121.223 0.165 0.000 2.376 73 L HA -0.097 4.243 4.340 0.000 0.000 0.219 73 L C 2.320 179.236 176.870 0.076 0.000 1.133 73 L CA 1.023 55.986 54.840 0.205 0.000 0.816 73 L CB -0.667 41.553 42.059 0.268 0.000 0.933 73 L HN 0.403 nan 8.230 nan 0.000 0.449 74 E N -0.679 119.482 120.200 -0.065 0.000 2.338 74 E HA -0.166 4.184 4.350 0.000 0.000 0.197 74 E C 1.807 178.264 176.600 -0.237 0.000 1.007 74 E CA 0.466 56.757 56.400 -0.181 0.000 0.849 74 E CB -0.020 29.523 29.700 -0.261 0.000 0.774 74 E HN 0.588 nan 8.360 nan 0.000 0.506 75 H N 0.122 119.163 119.070 -0.048 0.000 2.491 75 H HA 0.092 4.649 4.556 0.000 0.000 0.290 75 H C 0.683 175.934 175.328 -0.128 0.000 1.050 75 H CA 0.925 56.941 56.048 -0.053 0.000 1.309 75 H CB 0.095 29.860 29.762 0.004 0.000 1.392 75 H HN 0.053 nan 8.280 nan 0.000 0.554 76 A N 0.697 123.390 122.820 -0.212 0.000 2.317 76 A HA 0.531 4.851 4.320 0.000 0.000 0.327 76 A C -0.096 177.192 177.584 -0.493 0.000 1.178 76 A CA -0.363 51.408 52.037 -0.444 0.000 0.817 76 A CB 1.335 19.827 19.000 -0.847 0.000 1.189 76 A HN 0.133 nan 8.150 nan 0.000 0.489 77 S N -0.167 115.406 115.700 -0.211 0.000 2.568 77 S HA 0.744 5.214 4.470 0.000 0.000 0.293 77 S C -0.885 173.778 174.600 0.104 0.000 1.089 77 S CA -0.464 57.737 58.200 0.001 0.000 0.945 77 S CB 1.828 65.037 63.200 0.016 0.000 1.077 77 S HN 0.714 nan 8.310 nan 0.000 0.485 78 V N 1.869 121.932 119.914 0.249 0.000 2.760 78 V HA 0.608 4.729 4.120 0.000 0.000 0.309 78 V C -0.648 175.489 176.094 0.071 0.000 1.077 78 V CA -0.652 61.680 62.300 0.053 0.000 0.910 78 V CB 2.240 33.970 31.823 -0.155 0.000 1.008 78 V HN 0.868 nan 8.190 nan 0.000 0.424 79 S N 3.601 119.214 115.700 -0.144 0.000 2.503 79 S HA 0.837 5.307 4.470 0.000 0.000 0.301 79 S C -1.013 173.401 174.600 -0.310 0.000 1.087 79 S CA -0.393 57.777 58.200 -0.050 0.000 1.042 79 S CB 1.311 64.529 63.200 0.030 0.000 1.043 79 S HN 0.454 nan 8.310 nan 0.000 0.489 80 F N 1.372 121.438 119.950 0.192 0.000 2.546 80 F HA 0.457 4.985 4.527 0.000 0.000 0.320 80 F C -0.588 175.336 175.800 0.207 0.000 1.076 80 F CA -1.006 57.074 58.000 0.133 0.000 0.928 80 F CB 1.183 40.220 39.000 0.062 0.000 1.189 80 F HN 0.540 nan 8.300 nan 0.000 0.465 81 Y N 3.917 124.362 120.300 0.243 0.000 2.342 81 Y HA 0.665 5.215 4.550 0.000 0.000 0.338 81 Y C -0.967 175.015 175.900 0.137 0.000 0.965 81 Y CA -1.545 56.648 58.100 0.156 0.000 1.159 81 Y CB 0.528 39.048 38.460 0.101 0.000 1.157 81 Y HN 0.405 nan 8.280 nan 0.000 0.486 82 I N 6.654 127.090 120.570 -0.223 0.000 2.378 82 I HA 0.451 4.621 4.170 0.000 0.000 0.291 82 I C -0.120 175.740 176.117 -0.428 0.000 0.992 82 I CA -0.509 60.643 61.300 -0.247 0.000 1.154 82 I CB 1.866 39.812 38.000 -0.090 0.000 1.315 82 I HN 0.689 nan 8.210 nan 0.000 0.448 83 T N 0.644 114.993 114.554 -0.342 0.000 2.887 83 T HA 0.661 5.011 4.350 0.000 0.000 0.292 83 T C 0.565 175.179 174.700 -0.144 0.000 1.087 83 T CA -0.281 61.657 62.100 -0.270 0.000 1.009 83 T CB 1.726 70.426 68.868 -0.279 0.000 1.203 83 T HN 1.037 nan 8.240 nan 0.000 0.518 84 G N 0.364 109.104 108.800 -0.100 0.000 2.246 84 G HA2 -0.175 3.785 3.960 0.000 0.000 0.273 84 G HA3 -0.175 3.785 3.960 0.000 0.000 0.273 84 G C -0.199 174.665 174.900 -0.061 0.000 1.055 84 G CA 0.361 45.421 45.100 -0.067 0.000 0.851 84 G HN 1.146 nan 8.290 nan 0.000 0.500 85 I N 0.766 121.299 120.570 -0.063 0.000 2.509 85 I HA 0.639 4.809 4.170 0.000 0.000 0.293 85 I C 0.772 176.868 176.117 -0.036 0.000 1.020 85 I CA -0.463 60.809 61.300 -0.047 0.000 1.088 85 I CB 1.744 39.713 38.000 -0.052 0.000 1.267 85 I HN 0.352 nan 8.210 nan 0.000 0.430 86 S N 6.779 122.465 115.700 -0.024 0.000 2.645 86 S HA 0.375 4.846 4.470 0.000 0.000 0.266 86 S C 1.091 175.685 174.600 -0.010 0.000 1.258 86 S CA -0.580 57.609 58.200 -0.018 0.000 0.990 86 S CB 1.603 64.796 63.200 -0.013 0.000 0.967 86 S HN 0.746 nan 8.310 nan 0.000 0.556 87 R N 0.738 121.235 120.500 -0.005 0.000 2.092 87 R HA -0.079 4.261 4.340 0.000 0.000 0.231 87 R C 2.655 178.981 176.300 0.044 0.000 1.119 87 R CA 1.639 57.745 56.100 0.010 0.000 0.970 87 R CB -0.983 29.323 30.300 0.010 0.000 0.864 87 R HN 0.930 nan 8.270 nan 0.000 0.440 88 S N -0.419 115.301 115.700 0.034 0.000 2.402 88 S HA -0.152 4.318 4.470 0.000 0.000 0.229 88 S C 2.361 176.988 174.600 0.046 0.000 1.021 88 S CA 1.125 59.350 58.200 0.040 0.000 0.974 88 S CB -0.684 62.519 63.200 0.005 0.000 0.800 88 S HN 0.429 nan 8.310 nan 0.000 0.484 89 C N 2.843 122.160 119.300 0.028 0.000 2.446 89 C HA -0.033 4.428 4.460 0.000 0.000 0.277 89 C C 3.251 178.260 174.990 0.032 0.000 1.275 89 C CA 1.678 60.714 59.018 0.030 0.000 1.727 89 C CB -1.697 26.053 27.740 0.016 0.000 2.010 89 C HN 0.834 nan 8.230 nan 0.000 0.486 90 T N -2.430 112.127 114.554 0.005 0.000 2.915 90 T HA -0.216 4.134 4.350 0.000 0.000 0.269 90 T C 1.845 176.512 174.700 -0.054 0.000 1.071 90 T CA 1.808 63.878 62.100 -0.050 0.000 1.132 90 T CB -0.831 67.986 68.868 -0.084 0.000 0.878 90 T HN 0.697 nan 8.240 nan 0.000 0.479 91 H N 1.795 120.825 119.070 -0.067 0.000 2.423 91 H HA 0.064 4.620 4.556 0.000 0.000 0.297 91 H C 2.046 177.341 175.328 -0.054 0.000 1.075 91 H CA 1.658 57.667 56.048 -0.064 0.000 1.342 91 H CB -0.016 29.721 29.762 -0.042 0.000 1.395 91 H HN 0.645 nan 8.280 nan 0.000 0.530 92 E N -0.157 120.128 120.200 0.141 0.000 2.028 92 E HA -0.116 4.234 4.350 0.000 0.000 0.190 92 E C 2.325 178.987 176.600 0.103 0.000 0.984 92 E CA 0.627 57.088 56.400 0.101 0.000 0.800 92 E CB -0.100 29.653 29.700 0.088 0.000 0.758 92 E HN 0.174 nan 8.360 nan 0.000 0.448 93 L N 2.046 123.327 121.223 0.097 0.000 2.021 93 L HA -0.195 4.145 4.340 0.000 0.000 0.215 93 L C 2.260 179.139 176.870 0.015 0.000 1.074 93 L CA 1.727 56.637 54.840 0.117 0.000 0.760 93 L CB -0.498 41.548 42.059 -0.022 0.000 0.889 93 L HN 0.245 nan 8.230 nan 0.000 0.433 94 I N -3.984 116.448 120.570 -0.230 0.000 3.291 94 I HA -0.050 4.120 4.170 0.000 0.000 0.279 94 I C 1.885 177.944 176.117 -0.097 0.000 1.294 94 I CA 0.403 61.437 61.300 -0.443 0.000 1.428 94 I CB -0.552 37.041 38.000 -0.680 0.000 1.070 94 I HN 0.102 nan 8.210 nan 0.000 0.478 95 R N 0.966 121.439 120.500 -0.045 0.000 2.241 95 R HA 0.001 4.341 4.340 0.000 0.000 0.224 95 R C 0.301 176.557 176.300 -0.073 0.000 1.101 95 R CA 0.565 56.628 56.100 -0.061 0.000 0.995 95 R CB -0.917 29.322 30.300 -0.102 0.000 0.870 95 R HN 0.555 nan 8.270 nan 0.000 0.463 96 H N 1.034 120.231 119.070 0.212 0.000 2.944 96 H HA 0.133 4.690 4.556 0.000 0.000 0.278 96 H C 0.860 176.408 175.328 0.366 0.000 1.083 96 H CA 0.148 56.404 56.048 0.347 0.000 1.479 96 H CB 0.665 30.694 29.762 0.444 0.000 1.486 96 H HN -0.039 nan 8.280 nan 0.000 0.493 97 R N 1.336 121.987 120.500 0.252 0.000 2.300 97 R HA 0.027 4.367 4.340 0.000 0.000 0.199 97 R C 0.353 176.579 176.300 -0.123 0.000 0.920 97 R CA 0.226 56.360 56.100 0.056 0.000 1.046 97 R CB 0.463 30.707 30.300 -0.092 0.000 0.984 97 R HN 0.557 nan 8.270 nan 0.000 0.493 98 H N -0.355 118.758 119.070 0.071 0.000 2.577 98 H HA 0.184 4.740 4.556 0.000 0.000 0.306 98 H C -0.690 174.352 175.328 -0.477 0.000 1.109 98 H CA 0.086 56.030 56.048 -0.174 0.000 1.063 98 H CB -0.109 29.516 29.762 -0.229 0.000 1.535 98 H HN -0.019 nan 8.280 nan 0.000 0.532 99 F N -0.288 119.544 119.950 -0.196 0.000 2.618 99 F HA 0.396 4.923 4.527 0.000 0.000 0.332 99 F C 0.574 176.003 175.800 -0.618 0.000 1.061 99 F CA -0.798 56.905 58.000 -0.496 0.000 0.974 99 F CB 1.669 40.209 39.000 -0.768 0.000 1.310 99 F HN -0.252 nan 8.300 nan 0.000 0.491 100 S N 0.207 115.652 115.700 -0.425 0.000 2.503 100 S HA 0.678 5.148 4.470 0.000 0.000 0.301 100 S C -1.637 172.684 174.600 -0.464 0.000 1.087 100 S CA -0.639 57.349 58.200 -0.354 0.000 1.042 100 S CB 0.964 64.086 63.200 -0.130 0.000 1.043 100 S HN 0.406 nan 8.310 nan 0.000 0.489 101 Y N 0.251 120.585 120.300 0.057 0.000 2.512 101 Y HA 0.603 5.153 4.550 0.000 0.000 0.348 101 Y C 0.152 176.076 175.900 0.041 0.000 0.990 101 Y CA -0.856 57.272 58.100 0.046 0.000 1.033 101 Y CB 2.180 40.651 38.460 0.018 0.000 1.259 101 Y HN 0.509 nan 8.280 nan 0.000 0.461 102 S N 2.239 118.070 115.700 0.218 0.000 2.736 102 S HA 0.375 4.845 4.470 0.000 0.000 0.285 102 S C -1.353 173.334 174.600 0.145 0.000 1.163 102 S CA -0.849 57.436 58.200 0.141 0.000 1.025 102 S CB 1.578 64.837 63.200 0.098 0.000 1.030 102 S HN 0.636 nan 8.310 nan 0.000 0.486 103 Q N 2.698 122.560 119.800 0.103 0.000 2.397 103 Q HA 0.584 4.924 4.340 0.000 0.000 0.275 103 Q C -1.081 174.961 176.000 0.070 0.000 1.090 103 Q CA -0.928 54.925 55.803 0.084 0.000 0.809 103 Q CB 1.613 30.370 28.738 0.033 0.000 1.362 103 Q HN 0.723 nan 8.270 nan 0.000 0.431 104 L N 2.567 123.837 121.223 0.079 0.000 2.601 104 L HA 0.064 4.404 4.340 0.000 0.000 0.277 104 L C -0.450 176.457 176.870 0.060 0.000 1.219 104 L CA 0.499 55.386 54.840 0.077 0.000 0.915 104 L CB 0.751 42.855 42.059 0.075 0.000 1.160 104 L HN 0.616 nan 8.230 nan 0.000 0.494 105 S N 3.859 119.606 115.700 0.078 0.000 2.430 105 S HA 0.209 4.679 4.470 0.000 0.000 0.289 105 S C 0.696 175.359 174.600 0.106 0.000 1.143 105 S CA -0.536 57.713 58.200 0.082 0.000 1.067 105 S CB 1.336 64.589 63.200 0.088 0.000 0.964 105 S HN 0.867 nan 8.310 nan 0.000 0.485 106 Q N 3.353 123.199 119.800 0.076 0.000 2.369 106 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 106 Q C 1.843 177.910 176.000 0.111 0.000 0.963 106 Q CA 0.809 56.661 55.803 0.082 0.000 0.894 106 Q CB 0.088 28.860 28.738 0.056 0.000 0.965 106 Q HN 0.682 nan 8.270 nan 0.000 0.475 107 R N -0.932 119.632 120.500 0.107 0.000 2.148 107 R HA -0.148 4.192 4.340 0.000 0.000 0.227 107 R C 1.341 177.729 176.300 0.147 0.000 1.103 107 R CA 1.259 57.423 56.100 0.106 0.000 0.983 107 R CB 0.018 30.369 30.300 0.084 0.000 0.874 107 R HN 0.307 nan 8.270 nan 0.000 0.451 108 Y N -0.058 120.265 120.300 0.038 0.000 2.609 108 Y HA 0.202 4.752 4.550 0.000 0.000 0.281 108 Y C 0.442 176.373 175.900 0.052 0.000 1.132 108 Y CA -0.113 58.009 58.100 0.037 0.000 1.264 108 Y CB 0.783 39.259 38.460 0.026 0.000 1.325 108 Y HN -0.327 nan 8.280 nan 0.000 0.514 109 V N 5.014 125.038 119.914 0.183 0.000 2.649 109 V HA 0.207 4.327 4.120 0.000 0.000 0.292 109 V C -2.166 173.957 176.094 0.048 0.000 1.055 109 V CA -1.799 60.575 62.300 0.122 0.000 1.023 109 V CB 0.696 32.612 31.823 0.156 0.000 0.992 109 V HN 0.155 nan 8.190 nan 0.000 0.480 110 P HA 0.162 nan 4.420 nan 0.000 0.267 110 P C -0.163 177.145 177.300 0.013 0.000 1.209 110 P CA 0.056 63.189 63.100 0.055 0.000 0.763 110 P CB 0.771 32.491 31.700 0.035 0.000 0.816 111 E N 2.708 122.875 120.200 -0.055 0.000 2.538 111 E HA -0.006 4.344 4.350 0.000 0.000 0.207 111 E C 1.459 177.839 176.600 -0.365 0.000 1.002 111 E CA -0.010 56.204 56.400 -0.309 0.000 0.952 111 E CB 0.370 29.748 29.700 -0.537 0.000 1.031 111 E HN 0.619 nan 8.360 nan 0.000 0.476 112 K N 0.546 120.889 120.400 -0.094 0.000 2.147 112 K HA -0.099 4.221 4.320 0.000 0.000 0.205 112 K C 0.488 177.074 176.600 -0.024 0.000 1.049 112 K CA 1.250 57.551 56.287 0.024 0.000 0.936 112 K CB 0.152 32.748 32.500 0.160 0.000 0.722 112 K HN -0.182 nan 8.250 nan 0.000 0.446 113 D N 1.744 122.125 120.400 -0.032 0.000 2.501 113 D HA 0.041 4.681 4.640 0.000 0.000 0.226 113 D C -0.387 175.887 176.300 -0.042 0.000 1.198 113 D CA 0.002 53.987 54.000 -0.025 0.000 0.830 113 D CB 0.757 41.555 40.800 -0.003 0.000 1.014 113 D HN 0.309 nan 8.370 nan 0.000 0.496 114 S N 0.254 115.906 115.700 -0.080 0.000 2.563 114 S HA 0.200 4.670 4.470 0.000 0.000 0.284 114 S C 0.702 175.268 174.600 -0.057 0.000 1.331 114 S CA -0.416 57.738 58.200 -0.076 0.000 1.047 114 S CB 1.546 64.674 63.200 -0.120 0.000 0.859 114 S HN 0.063 nan 8.310 nan 0.000 0.514 115 R N 0.352 120.827 120.500 -0.043 0.000 2.543 115 R HA 0.637 4.978 4.340 0.000 0.000 0.268 115 R C -0.161 176.116 176.300 -0.040 0.000 1.067 115 R CA -0.878 55.201 56.100 -0.034 0.000 1.142 115 R CB 0.756 31.041 30.300 -0.025 0.000 1.110 115 R HN 0.679 nan 8.270 nan 0.000 0.549 116 V N -1.793 118.101 119.914 -0.034 0.000 2.815 116 V HA 0.586 4.706 4.120 0.000 0.000 0.314 116 V C -0.260 175.817 176.094 -0.028 0.000 1.064 116 V CA -0.974 61.306 62.300 -0.034 0.000 0.952 116 V CB 1.999 33.801 31.823 -0.035 0.000 1.020 116 V HN 0.362 nan 8.190 nan 0.000 0.439 117 V N 3.512 123.410 119.914 -0.028 0.000 2.398 117 V HA 0.397 4.517 4.120 0.000 0.000 0.286 117 V C 0.123 176.204 176.094 -0.022 0.000 1.026 117 V CA -0.523 61.761 62.300 -0.025 0.000 0.868 117 V CB 1.606 33.413 31.823 -0.027 0.000 0.982 117 V HN 0.783 nan 8.190 nan 0.000 0.443 118 V N 7.858 127.761 119.914 -0.019 0.000 2.488 118 V HA 0.230 4.350 4.120 0.000 0.000 0.277 118 V C -2.041 174.044 176.094 -0.016 0.000 1.046 118 V CA -1.620 60.670 62.300 -0.016 0.000 0.986 118 V CB 1.103 32.919 31.823 -0.012 0.000 0.989 118 V HN 0.768 nan 8.190 nan 0.000 0.475 119 P HA 0.120 nan 4.420 nan 0.000 0.264 119 P C -2.048 175.244 177.300 -0.014 0.000 1.193 119 P CA -0.989 62.102 63.100 -0.014 0.000 0.763 119 P CB 0.115 31.808 31.700 -0.013 0.000 0.810 120 P HA -0.187 nan 4.420 nan 0.000 0.217 120 P C 1.526 178.818 177.300 -0.014 0.000 1.148 120 P CA 1.812 64.902 63.100 -0.016 0.000 0.828 120 P CB -0.299 31.389 31.700 -0.020 0.000 0.783 121 G N -0.148 108.644 108.800 -0.014 0.000 2.498 121 G HA2 -0.195 3.766 3.960 0.000 0.000 0.219 121 G HA3 -0.195 3.766 3.960 0.000 0.000 0.219 121 G C 1.120 176.015 174.900 -0.009 0.000 1.119 121 G CA 0.874 45.967 45.100 -0.012 0.000 0.766 121 G HN 0.408 nan 8.290 nan 0.000 0.552 122 M N -1.921 117.674 119.600 -0.008 0.000 2.502 122 M HA 0.509 4.990 4.480 0.000 0.000 0.351 122 M C 1.180 177.478 176.300 -0.003 0.000 1.118 122 M CA -0.050 55.248 55.300 -0.004 0.000 0.952 122 M CB 0.632 33.231 32.600 -0.002 0.000 1.424 122 M HN -0.082 nan 8.290 nan 0.000 0.529 123 E N 2.480 122.677 120.200 -0.006 0.000 2.160 123 E HA -0.197 4.153 4.350 0.000 0.000 0.195 123 E C 0.925 177.524 176.600 -0.003 0.000 0.991 123 E CA 1.728 58.125 56.400 -0.006 0.000 0.810 123 E CB 0.099 29.794 29.700 -0.010 0.000 0.742 123 E HN 0.760 nan 8.360 nan 0.000 0.466 124 D N -0.259 120.139 120.400 -0.003 0.000 2.340 124 D HA -0.058 4.582 4.640 0.000 0.000 0.217 124 D C -0.062 176.238 176.300 -0.000 0.000 1.081 124 D CA 0.121 54.120 54.000 -0.003 0.000 0.842 124 D CB 0.117 40.914 40.800 -0.005 0.000 0.934 124 D HN -0.123 nan 8.370 nan 0.000 0.511 125 D N 0.614 121.016 120.400 0.003 0.000 2.472 125 D HA 0.375 5.016 4.640 0.000 0.000 0.234 125 D C 1.007 177.315 176.300 0.014 0.000 1.088 125 D CA -0.524 53.479 54.000 0.006 0.000 0.882 125 D CB 1.500 42.304 40.800 0.006 0.000 1.037 125 D HN 0.003 nan 8.370 nan 0.000 0.520 126 A N 3.543 126.371 122.820 0.012 0.000 2.024 126 A HA -0.216 4.104 4.320 0.000 0.000 0.220 126 A C 1.763 179.372 177.584 0.042 0.000 1.164 126 A CA 1.818 53.867 52.037 0.021 0.000 0.643 126 A CB -0.194 18.809 19.000 0.006 0.000 0.806 126 A HN 0.616 nan 8.150 nan 0.000 0.451 127 D N -0.402 120.017 120.400 0.032 0.000 2.149 127 D HA -0.082 4.558 4.640 0.000 0.000 0.201 127 D C 1.810 178.158 176.300 0.079 0.000 0.972 127 D CA 1.078 55.108 54.000 0.051 0.000 0.835 127 D CB -0.160 40.654 40.800 0.024 0.000 0.966 127 D HN 0.428 nan 8.370 nan 0.000 0.476 128 L N -0.143 121.109 121.223 0.047 0.000 2.072 128 L HA -0.015 4.325 4.340 0.000 0.000 0.205 128 L C 2.765 179.657 176.870 0.036 0.000 1.079 128 L CA 0.776 55.637 54.840 0.035 0.000 0.752 128 L CB -0.447 41.622 42.059 0.017 0.000 0.906 128 L HN 0.029 nan 8.230 nan 0.000 0.436 129 R N -0.720 119.804 120.500 0.040 0.000 2.117 129 R HA -0.251 4.089 4.340 0.000 0.000 0.243 129 R C 2.273 178.603 176.300 0.050 0.000 1.143 129 R CA 1.909 58.030 56.100 0.035 0.000 0.968 129 R CB -0.597 29.725 30.300 0.037 0.000 0.863 129 R HN 0.415 nan 8.270 nan 0.000 0.444 130 H N 0.672 119.738 119.070 -0.006 0.000 2.363 130 H HA 0.024 4.581 4.556 0.000 0.000 0.301 130 H C 1.966 177.291 175.328 -0.004 0.000 1.074 130 H CA 1.582 57.627 56.048 -0.005 0.000 1.354 130 H CB -0.088 29.672 29.762 -0.004 0.000 1.397 130 H HN 0.055 nan 8.280 nan 0.000 0.516 131 I N -0.271 120.304 120.570 0.009 0.000 2.151 131 I HA -0.267 3.903 4.170 0.000 0.000 0.243 131 I C 2.295 178.359 176.117 -0.088 0.000 1.080 131 I CA 1.168 62.442 61.300 -0.045 0.000 1.339 131 I CB -0.306 37.702 38.000 0.013 0.000 1.039 131 I HN 0.299 nan 8.210 nan 0.000 0.409 132 L N 0.874 122.062 121.223 -0.058 0.000 1.994 132 L HA -0.211 4.129 4.340 0.000 0.000 0.208 132 L C 2.763 179.584 176.870 -0.082 0.000 1.071 132 L CA 2.685 57.492 54.840 -0.055 0.000 0.745 132 L CB -1.080 40.960 42.059 -0.032 0.000 0.892 132 L HN 0.432 nan 8.230 nan 0.000 0.431 133 T N -3.984 110.509 114.554 -0.102 0.000 2.915 133 T HA -0.107 4.244 4.350 0.000 0.000 0.269 133 T C 1.725 176.339 174.700 -0.143 0.000 1.071 133 T CA 0.994 63.033 62.100 -0.102 0.000 1.132 133 T CB -0.460 68.364 68.868 -0.073 0.000 0.878 133 T HN 0.361 nan 8.240 nan 0.000 0.479 134 E N 1.745 121.797 120.200 -0.247 0.000 2.072 134 E HA 0.022 4.372 4.350 0.000 0.000 0.191 134 E C 2.670 179.198 176.600 -0.119 0.000 0.985 134 E CA 1.286 57.548 56.400 -0.229 0.000 0.801 134 E CB -0.659 28.834 29.700 -0.344 0.000 0.750 134 E HN 0.681 nan 8.360 nan 0.000 0.452 135 A N 1.549 124.308 122.820 -0.102 0.000 1.902 135 A HA -0.103 4.217 4.320 0.000 0.000 0.217 135 A C 2.413 179.970 177.584 -0.046 0.000 1.181 135 A CA 2.076 54.078 52.037 -0.059 0.000 0.623 135 A CB -0.528 18.443 19.000 -0.048 0.000 0.818 135 A HN 0.267 nan 8.150 nan 0.000 0.443 136 A N -0.072 122.716 122.820 -0.054 0.000 1.898 136 A HA -0.153 4.167 4.320 0.000 0.000 0.216 136 A C 1.785 179.346 177.584 -0.038 0.000 1.181 136 A CA 1.739 53.750 52.037 -0.044 0.000 0.620 136 A CB -0.560 18.412 19.000 -0.048 0.000 0.819 136 A HN 0.459 nan 8.150 nan 0.000 0.442 137 D N 0.333 120.707 120.400 -0.043 0.000 2.104 137 D HA -0.134 4.506 4.640 0.000 0.000 0.194 137 D C 2.242 178.534 176.300 -0.013 0.000 0.994 137 D CA 1.687 55.670 54.000 -0.029 0.000 0.830 137 D CB -0.478 40.301 40.800 -0.035 0.000 0.959 137 D HN 0.423 nan 8.370 nan 0.000 0.452 138 A N 1.067 123.876 122.820 -0.018 0.000 1.902 138 A HA -0.074 4.247 4.320 0.000 0.000 0.217 138 A C 2.335 179.926 177.584 0.011 0.000 1.181 138 A CA 2.358 54.393 52.037 -0.004 0.000 0.623 138 A CB -0.679 18.316 19.000 -0.010 0.000 0.818 138 A HN 0.253 nan 8.150 nan 0.000 0.443 139 A N -0.312 122.512 122.820 0.006 0.000 1.898 139 A HA -0.141 4.179 4.320 0.000 0.000 0.216 139 A C 2.251 179.865 177.584 0.049 0.000 1.181 139 A CA 1.433 53.483 52.037 0.023 0.000 0.620 139 A CB -0.436 18.567 19.000 0.005 0.000 0.819 139 A HN 0.545 nan 8.150 nan 0.000 0.442 140 R N -0.568 119.945 120.500 0.022 0.000 2.092 140 R HA -0.031 4.310 4.340 0.000 0.000 0.231 140 R C 2.481 178.846 176.300 0.108 0.000 1.119 140 R CA 1.043 57.166 56.100 0.039 0.000 0.970 140 R CB -0.443 29.847 30.300 -0.017 0.000 0.864 140 R HN 0.513 nan 8.270 nan 0.000 0.440 141 A N 0.690 123.550 122.820 0.066 0.000 1.877 141 A HA -0.167 4.153 4.320 0.000 0.000 0.216 141 A C 2.183 179.811 177.584 0.073 0.000 1.186 141 A CA 2.011 54.086 52.037 0.062 0.000 0.620 141 A CB -0.881 18.139 19.000 0.033 0.000 0.822 141 A HN 0.261 nan 8.150 nan 0.000 0.443 142 T N -1.429 113.168 114.554 0.072 0.000 2.684 142 T HA -0.208 4.142 4.350 0.000 0.000 0.267 142 T C 1.765 176.520 174.700 0.092 0.000 1.036 142 T CA 1.684 63.823 62.100 0.064 0.000 1.148 142 T CB -0.528 68.372 68.868 0.053 0.000 0.863 142 T HN 0.596 nan 8.240 nan 0.000 0.436 143 Y N 2.091 122.392 120.300 0.001 0.000 2.114 143 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 143 Y C 2.592 178.495 175.900 0.004 0.000 1.165 143 Y CA 1.713 59.816 58.100 0.004 0.000 1.148 143 Y CB -0.466 37.996 38.460 0.004 0.000 0.972 143 Y HN 0.109 nan 8.280 nan 0.000 0.504 144 S N -0.129 115.643 115.700 0.119 0.000 2.402 144 S HA -0.190 4.280 4.470 0.000 0.000 0.229 144 S C 1.894 176.461 174.600 -0.054 0.000 1.021 144 S CA 1.182 59.388 58.200 0.010 0.000 0.974 144 S CB -0.346 62.913 63.200 0.098 0.000 0.800 144 S HN 0.672 nan 8.310 nan 0.000 0.484 145 E N 1.207 121.393 120.200 -0.024 0.000 2.047 145 E HA -0.116 4.234 4.350 0.000 0.000 0.191 145 E C 1.943 178.506 176.600 -0.062 0.000 0.987 145 E CA 0.865 57.246 56.400 -0.032 0.000 0.799 145 E CB -0.155 29.539 29.700 -0.010 0.000 0.752 145 E HN 0.419 nan 8.360 nan 0.000 0.449 146 L N 0.501 121.677 121.223 -0.079 0.000 2.017 146 L HA -0.182 4.158 4.340 0.000 0.000 0.208 146 L C 2.732 179.522 176.870 -0.132 0.000 1.073 146 L CA 0.591 55.375 54.840 -0.092 0.000 0.745 146 L CB -0.465 41.546 42.059 -0.079 0.000 0.894 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 L N 0.285 121.370 121.223 -0.230 0.000 2.042 147 L HA -0.184 4.156 4.340 0.000 0.000 0.210 147 L C 2.669 179.460 176.870 -0.130 0.000 1.076 147 L CA 2.032 56.729 54.840 -0.238 0.000 0.749 147 L CB -0.835 40.974 42.059 -0.417 0.000 0.893 147 L HN 0.176 nan 8.230 nan 0.000 0.432 148 A N -0.372 122.383 122.820 -0.109 0.000 1.892 148 A HA -0.286 4.034 4.320 0.000 0.000 0.218 148 A C 2.304 179.848 177.584 -0.066 0.000 1.188 148 A CA 2.383 54.378 52.037 -0.069 0.000 0.631 148 A CB -0.576 18.392 19.000 -0.052 0.000 0.822 148 A HN 0.567 nan 8.150 nan 0.000 0.447 149 K N -0.594 119.762 120.400 -0.074 0.000 2.062 149 K HA 0.029 4.350 4.320 0.000 0.000 0.205 149 K C 1.927 178.460 176.600 -0.112 0.000 1.051 149 K CA 1.246 57.483 56.287 -0.083 0.000 0.941 149 K CB -0.402 32.052 32.500 -0.077 0.000 0.719 149 K HN 0.451 nan 8.250 nan 0.000 0.440 150 L N 1.472 122.634 121.223 -0.102 0.000 2.083 150 L HA -0.186 4.154 4.340 0.000 0.000 0.209 150 L C 2.316 179.154 176.870 -0.053 0.000 1.083 150 L CA 1.325 56.099 54.840 -0.110 0.000 0.752 150 L CB -0.379 41.693 42.059 0.021 0.000 0.899 150 L HN 0.219 nan 8.230 nan 0.000 0.433 151 E N 0.057 120.251 120.200 -0.011 0.000 2.058 151 E HA -0.270 4.080 4.350 0.000 0.000 0.194 151 E C 2.330 178.924 176.600 -0.010 0.000 0.997 151 E CA 1.272 57.685 56.400 0.022 0.000 0.801 151 E CB -0.226 29.471 29.700 -0.006 0.000 0.746 151 E HN 0.526 nan 8.360 nan 0.000 0.450 152 A N 1.607 124.394 122.820 -0.056 0.000 1.908 152 A HA -0.276 4.044 4.320 0.000 0.000 0.218 152 A C 2.068 179.582 177.584 -0.115 0.000 1.181 152 A CA 1.894 53.890 52.037 -0.068 0.000 0.627 152 A CB -0.465 18.492 19.000 -0.072 0.000 0.818 152 A HN 0.101 nan 8.150 nan 0.000 0.445 153 K N -1.522 118.739 120.400 -0.232 0.000 2.147 153 K HA -0.075 4.245 4.320 0.000 0.000 0.205 153 K C 0.823 177.167 176.600 -0.425 0.000 1.049 153 K CA 1.509 57.548 56.287 -0.414 0.000 0.936 153 K CB -0.223 31.863 32.500 -0.690 0.000 0.722 153 K HN 0.525 nan 8.250 nan 0.000 0.446 154 F N -0.447 119.492 119.950 -0.019 0.000 2.653 154 F HA 0.282 4.809 4.527 0.000 0.000 0.304 154 F C 1.720 177.513 175.800 -0.012 0.000 1.092 154 F CA -0.298 57.694 58.000 -0.014 0.000 1.279 154 F CB 0.470 39.461 39.000 -0.015 0.000 1.044 154 F HN 0.029 nan 8.300 nan 0.000 0.564 155 A N 0.762 123.644 122.820 0.103 0.000 1.986 155 A HA -0.267 4.054 4.320 0.000 0.000 0.220 155 A C 1.898 179.519 177.584 0.062 0.000 1.171 155 A CA 2.170 54.246 52.037 0.064 0.000 0.640 155 A CB -0.640 18.373 19.000 0.021 0.000 0.811 155 A HN 0.463 nan 8.150 nan 0.000 0.451 156 D N -0.535 119.904 120.400 0.065 0.000 2.336 156 D HA -0.025 4.615 4.640 0.000 0.000 0.229 156 D C -0.037 176.299 176.300 0.061 0.000 1.061 156 D CA 0.081 54.112 54.000 0.052 0.000 0.875 156 D CB -0.290 40.534 40.800 0.040 0.000 0.904 156 D HN 0.284 nan 8.370 nan 0.000 0.525 157 Q N 1.465 121.313 119.800 0.080 0.000 2.307 157 Q HA 0.163 4.503 4.340 0.000 0.000 0.259 157 Q C -1.499 174.523 176.000 0.038 0.000 0.998 157 Q CA -1.605 54.233 55.803 0.058 0.000 0.923 157 Q CB 1.660 30.431 28.738 0.055 0.000 1.196 157 Q HN 0.167 nan 8.270 nan 0.000 0.416 158 P HA -0.127 nan 4.420 nan 0.000 0.220 158 P C 0.328 177.640 177.300 0.020 0.000 1.152 158 P CA 0.576 63.689 63.100 0.022 0.000 0.812 158 P CB 0.378 32.089 31.700 0.018 0.000 0.792 159 N N 0.600 119.310 118.700 0.017 0.000 2.416 159 N HA 0.085 4.825 4.740 0.000 0.000 0.265 159 N C 1.217 176.740 175.510 0.022 0.000 1.195 159 N CA 0.250 53.310 53.050 0.017 0.000 0.943 159 N CB 1.063 39.557 38.487 0.010 0.000 1.115 159 N HN -0.103 nan 8.380 nan 0.000 0.481 160 A N 5.472 128.310 122.820 0.029 0.000 1.940 160 A HA -0.147 4.174 4.320 0.000 0.000 0.219 160 A C 2.151 179.764 177.584 0.049 0.000 1.176 160 A CA 1.077 53.135 52.037 0.036 0.000 0.631 160 A CB -0.290 18.734 19.000 0.040 0.000 0.814 160 A HN 0.823 nan 8.150 nan 0.000 0.446 161 I N -0.695 119.915 120.570 0.067 0.000 2.286 161 I HA -0.196 3.974 4.170 0.000 0.000 0.245 161 I C 2.247 178.407 176.117 0.072 0.000 1.104 161 I CA 0.940 62.307 61.300 0.112 0.000 1.397 161 I CB -0.315 37.751 38.000 0.111 0.000 1.072 161 I HN 0.276 nan 8.210 nan 0.000 0.417 162 L N 0.685 121.923 121.223 0.025 0.000 2.109 162 L HA -0.130 4.210 4.340 0.000 0.000 0.207 162 L C 2.768 179.602 176.870 -0.060 0.000 1.086 162 L CA 1.097 55.926 54.840 -0.019 0.000 0.760 162 L CB -0.620 41.419 42.059 -0.034 0.000 0.910 162 L HN 0.283 nan 8.230 nan 0.000 0.437 163 R N 1.390 121.870 120.500 -0.033 0.000 2.090 163 R HA -0.140 4.200 4.340 0.000 0.000 0.228 163 R C 2.387 178.674 176.300 -0.021 0.000 1.110 163 R CA 1.306 57.387 56.100 -0.032 0.000 0.973 163 R CB -0.443 29.874 30.300 0.030 0.000 0.869 163 R HN 0.374 nan 8.270 nan 0.000 0.440 164 R N 1.060 121.553 120.500 -0.012 0.000 2.081 164 R HA -0.059 4.281 4.340 0.000 0.000 0.235 164 R C 1.746 178.024 176.300 -0.036 0.000 1.131 164 R CA 1.483 57.563 56.100 -0.034 0.000 0.960 164 R CB -0.392 29.859 30.300 -0.082 0.000 0.856 164 R HN 0.226 nan 8.270 nan 0.000 0.436 165 K N 0.972 121.363 120.400 -0.015 0.000 2.057 165 K HA -0.116 4.204 4.320 0.000 0.000 0.206 165 K C 2.362 178.914 176.600 -0.080 0.000 1.050 165 K CA 1.736 58.018 56.287 -0.008 0.000 0.935 165 K CB -0.081 32.432 32.500 0.022 0.000 0.715 165 K HN 0.312 nan 8.250 nan 0.000 0.439 166 Q N 0.077 119.758 119.800 -0.198 0.000 2.135 166 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 166 Q C 2.123 177.979 176.000 -0.240 0.000 0.981 166 Q CA 1.644 57.184 55.803 -0.439 0.000 0.856 166 Q CB -0.153 27.972 28.738 -1.022 0.000 0.902 166 Q HN 0.352 nan 8.270 nan 0.000 0.425 167 A N 1.016 123.823 122.820 -0.022 0.000 1.855 167 A HA -0.126 4.194 4.320 0.000 0.000 0.213 167 A C 1.982 179.589 177.584 0.038 0.000 1.195 167 A CA 1.046 53.178 52.037 0.158 0.000 0.610 167 A CB -0.301 18.785 19.000 0.143 0.000 0.837 167 A HN 0.176 nan 8.150 nan 0.000 0.444 168 R N 0.099 120.599 120.500 0.001 0.000 2.115 168 R HA -0.147 4.193 4.340 0.000 0.000 0.230 168 R C 2.549 178.890 176.300 0.068 0.000 1.111 168 R CA 1.427 57.537 56.100 0.017 0.000 0.976 168 R CB -0.367 29.960 30.300 0.045 0.000 0.870 168 R HN 0.887 nan 8.270 nan 0.000 0.445 169 Q N 0.404 120.230 119.800 0.043 0.000 2.124 169 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 169 Q C 1.934 177.969 176.000 0.058 0.000 0.977 169 Q CA 1.615 57.447 55.803 0.048 0.000 0.850 169 Q CB -0.175 28.571 28.738 0.013 0.000 0.901 169 Q HN 0.274 nan 8.270 nan 0.000 0.429 170 A N 1.650 124.504 122.820 0.056 0.000 1.872 170 A HA 0.115 4.435 4.320 0.000 0.000 0.214 170 A C 2.478 180.095 177.584 0.056 0.000 1.187 170 A CA 1.446 53.526 52.037 0.071 0.000 0.614 170 A CB -0.980 18.091 19.000 0.119 0.000 0.826 170 A HN 0.550 nan 8.150 nan 0.000 0.442 171 A N 0.994 123.821 122.820 0.011 0.000 1.908 171 A HA -0.205 4.115 4.320 0.000 0.000 0.218 171 A C 2.056 179.742 177.584 0.171 0.000 1.181 171 A CA 2.174 54.175 52.037 -0.061 0.000 0.627 171 A CB -0.501 18.227 19.000 -0.453 0.000 0.818 171 A HN 0.648 nan 8.150 nan 0.000 0.445 172 R N 0.351 121.014 120.500 0.271 0.000 2.328 172 R HA 0.287 4.628 4.340 0.000 0.000 0.207 172 R C 1.575 177.970 176.300 0.158 0.000 1.056 172 R CA 1.277 57.556 56.100 0.299 0.000 1.016 172 R CB -1.382 29.044 30.300 0.210 0.000 0.872 172 R HN 0.290 nan 8.270 nan 0.000 0.471 173 A N 1.246 124.138 122.820 0.120 0.000 1.986 173 A HA -0.159 4.161 4.320 0.000 0.000 0.220 173 A C 2.142 179.770 177.584 0.073 0.000 1.171 173 A CA 1.968 54.052 52.037 0.079 0.000 0.640 173 A CB -0.661 18.376 19.000 0.062 0.000 0.811 173 A HN 0.386 nan 8.150 nan 0.000 0.451 174 V N -2.786 117.186 119.914 0.096 0.000 3.608 174 V HA 0.304 4.424 4.120 0.000 0.000 0.269 174 V C 0.827 176.957 176.094 0.061 0.000 1.245 174 V CA -0.132 62.214 62.300 0.076 0.000 1.138 174 V CB -0.983 30.893 31.823 0.087 0.000 0.841 174 V HN 0.337 nan 8.190 nan 0.000 0.451 175 L N 3.152 124.411 121.223 0.060 0.000 2.453 175 L HA 0.332 4.672 4.340 0.000 0.000 0.272 175 L C -1.627 175.242 176.870 -0.001 0.000 1.182 175 L CA -1.349 53.492 54.840 0.001 0.000 0.858 175 L CB 0.466 42.498 42.059 -0.045 0.000 1.120 175 L HN 0.194 nan 8.230 nan 0.000 0.474 176 P HA 0.147 nan 4.420 nan 0.000 0.276 176 P C -0.083 177.211 177.300 -0.011 0.000 1.252 176 P CA -0.573 62.520 63.100 -0.011 0.000 0.802 176 P CB 0.757 32.446 31.700 -0.019 0.000 1.035 177 N N 0.643 119.339 118.700 -0.006 0.000 2.137 177 N HA -0.160 4.580 4.740 0.000 0.000 0.190 177 N C 1.646 177.150 175.510 -0.009 0.000 1.017 177 N CA 1.711 54.760 53.050 -0.003 0.000 0.859 177 N CB -0.817 37.666 38.487 -0.006 0.000 1.002 177 N HN 0.517 nan 8.380 nan 0.000 0.428 178 A N 0.141 122.951 122.820 -0.017 0.000 2.216 178 A HA 0.002 4.322 4.320 0.000 0.000 0.214 178 A C 0.829 178.397 177.584 -0.028 0.000 1.160 178 A CA 0.400 52.424 52.037 -0.022 0.000 0.725 178 A CB -0.580 18.406 19.000 -0.024 0.000 0.784 178 A HN 0.153 nan 8.150 nan 0.000 0.472 179 T N 1.754 116.288 114.554 -0.032 0.000 2.905 179 T HA 0.072 4.422 4.350 0.000 0.000 0.299 179 T C 0.224 174.901 174.700 -0.038 0.000 1.024 179 T CA 0.057 62.131 62.100 -0.044 0.000 1.151 179 T CB 0.304 69.139 68.868 -0.055 0.000 0.987 179 T HN 0.557 nan 8.240 nan 0.000 0.535 180 E N 1.814 121.989 120.200 -0.041 0.000 2.414 180 E HA 0.131 4.482 4.350 0.000 0.000 0.263 180 E C 0.112 176.692 176.600 -0.033 0.000 1.000 180 E CA 0.117 56.495 56.400 -0.037 0.000 0.914 180 E CB 0.604 30.282 29.700 -0.037 0.000 0.948 180 E HN 0.606 nan 8.360 nan 0.000 0.444 181 T N 3.255 117.789 114.554 -0.034 0.000 2.888 181 T HA 0.632 4.983 4.350 0.000 0.000 0.288 181 T C -1.179 173.496 174.700 -0.042 0.000 1.063 181 T CA -0.691 61.394 62.100 -0.025 0.000 1.010 181 T CB 0.923 69.778 68.868 -0.022 0.000 1.214 181 T HN 0.511 nan 8.240 nan 0.000 0.533 182 R N 1.048 121.535 120.500 -0.022 0.000 2.651 182 R HA 0.750 5.091 4.340 0.000 0.000 0.278 182 R C -1.456 174.864 176.300 0.033 0.000 1.010 182 R CA -0.789 55.273 56.100 -0.064 0.000 0.896 182 R CB 2.178 32.466 30.300 -0.021 0.000 1.211 182 R HN 0.631 nan 8.270 nan 0.000 0.456 183 I N 1.636 122.215 120.570 0.014 0.000 2.680 183 I HA 0.258 4.428 4.170 0.000 0.000 0.291 183 I C -1.337 174.924 176.117 0.239 0.000 1.244 183 I CA -0.953 60.427 61.300 0.134 0.000 1.042 183 I CB 2.280 40.327 38.000 0.077 0.000 1.277 183 I HN 0.325 nan 8.210 nan 0.000 0.423 184 V N 7.538 127.638 119.914 0.310 0.000 2.406 184 V HA 0.385 4.505 4.120 0.000 0.000 0.272 184 V C -0.259 175.991 176.094 0.259 0.000 1.043 184 V CA -0.409 62.076 62.300 0.310 0.000 0.915 184 V CB 1.315 33.280 31.823 0.236 0.000 0.988 184 V HN 0.417 nan 8.190 nan 0.000 0.466 185 V N 4.355 124.440 119.914 0.284 0.000 2.409 185 V HA 0.488 4.608 4.120 0.000 0.000 0.291 185 V C 0.119 176.387 176.094 0.291 0.000 1.020 185 V CA -0.299 62.139 62.300 0.230 0.000 0.848 185 V CB 2.018 33.987 31.823 0.244 0.000 0.990 185 V HN 0.924 nan 8.190 nan 0.000 0.430 186 T N 3.586 118.222 114.554 0.136 0.000 2.807 186 T HA 0.800 5.151 4.350 0.000 0.000 0.279 186 T C 0.201 174.961 174.700 0.100 0.000 0.993 186 T CA -0.430 61.781 62.100 0.184 0.000 0.970 186 T CB 1.730 70.642 68.868 0.073 0.000 0.950 186 T HN 1.022 nan 8.240 nan 0.000 0.441 187 G N 2.159 111.049 108.800 0.149 0.000 2.704 187 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 187 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 187 G C -0.848 174.047 174.900 -0.009 0.000 1.421 187 G CA -1.096 43.813 45.100 -0.319 0.000 0.870 187 G HN 0.755 nan 8.290 nan 0.000 0.492 188 N N -1.125 117.487 118.700 -0.147 0.000 2.347 188 N HA 0.182 4.922 4.740 0.000 0.000 0.253 188 N C 0.700 176.390 175.510 0.300 0.000 1.274 188 N CA -0.475 52.588 53.050 0.022 0.000 0.941 188 N CB 0.602 39.030 38.487 -0.099 0.000 1.200 188 N HN 0.377 nan 8.380 nan 0.000 0.514 189 Y N -1.047 119.415 120.300 0.271 0.000 2.224 189 Y HA -0.052 4.499 4.550 0.000 0.000 0.289 189 Y C 2.546 178.596 175.900 0.250 0.000 1.146 189 Y CA 1.042 59.367 58.100 0.376 0.000 1.182 189 Y CB -0.668 37.913 38.460 0.202 0.000 0.983 189 Y HN 0.634 nan 8.280 nan 0.000 0.524 190 R N 0.239 120.892 120.500 0.255 0.000 2.073 190 R HA -0.145 4.195 4.340 0.000 0.000 0.234 190 R C 2.392 178.749 176.300 0.095 0.000 1.134 190 R CA 1.302 57.478 56.100 0.127 0.000 0.952 190 R CB -0.355 29.965 30.300 0.033 0.000 0.850 190 R HN 0.260 nan 8.270 nan 0.000 0.433 191 A N 0.195 122.978 122.820 -0.062 0.000 1.902 191 A HA -0.190 4.130 4.320 0.000 0.000 0.217 191 A C 1.921 179.504 177.584 -0.002 0.000 1.181 191 A CA 1.400 53.259 52.037 -0.297 0.000 0.623 191 A CB -1.068 17.347 19.000 -0.974 0.000 0.818 191 A HN 0.599 nan 8.150 nan 0.000 0.443 192 W N -0.307 121.176 121.300 0.304 0.000 2.358 192 W HA -0.138 4.523 4.660 0.000 0.000 0.303 192 W C 2.674 179.506 176.519 0.522 0.000 1.208 192 W CA 1.376 59.064 57.345 0.572 0.000 1.274 192 W CB -0.166 29.648 29.460 0.590 0.000 1.138 192 W HN 0.249 nan 8.180 nan 0.000 0.515 193 R N -0.929 119.981 120.500 0.684 0.000 2.091 193 R HA -0.229 4.111 4.340 0.000 0.000 0.238 193 R C 1.925 178.462 176.300 0.395 0.000 1.136 193 R CA 1.961 58.361 56.100 0.500 0.000 0.959 193 R CB -0.907 29.596 30.300 0.338 0.000 0.856 193 R HN 0.273 nan 8.270 nan 0.000 0.437 194 H N -0.041 119.184 119.070 0.259 0.000 2.357 194 H HA -0.147 4.410 4.556 0.000 0.000 0.301 194 H C 1.731 177.206 175.328 0.245 0.000 1.082 194 H CA 1.758 57.935 56.048 0.215 0.000 1.342 194 H CB -0.235 29.629 29.762 0.169 0.000 1.389 194 H HN 0.181 nan 8.280 nan 0.000 0.511 195 F N 0.535 120.521 119.950 0.059 0.000 2.102 195 F HA -0.153 4.375 4.527 0.000 0.000 0.298 195 F C 2.100 177.836 175.800 -0.107 0.000 1.105 195 F CA 1.677 59.568 58.000 -0.182 0.000 1.239 195 F CB -0.611 38.332 39.000 -0.095 0.000 0.991 195 F HN 0.201 nan 8.300 nan 0.000 0.474 196 I N 0.518 121.019 120.570 -0.116 0.000 2.163 196 I HA -0.328 3.842 4.170 0.000 0.000 0.243 196 I C 2.753 178.717 176.117 -0.256 0.000 1.085 196 I CA 1.346 62.440 61.300 -0.344 0.000 1.347 196 I CB -1.035 36.688 38.000 -0.461 0.000 1.044 196 I HN 0.277 nan 8.210 nan 0.000 0.408 197 A N 0.614 123.412 122.820 -0.038 0.000 1.883 197 A HA -0.221 4.099 4.320 0.000 0.000 0.217 197 A C 2.324 179.887 177.584 -0.035 0.000 1.186 197 A CA 1.698 53.813 52.037 0.130 0.000 0.624 197 A CB -0.435 18.689 19.000 0.206 0.000 0.822 197 A HN 0.300 nan 8.150 nan 0.000 0.444 198 M N -1.258 118.240 119.600 -0.171 0.000 2.200 198 M HA 0.015 4.495 4.480 0.000 0.000 0.265 198 M C 1.898 178.119 176.300 -0.132 0.000 1.066 198 M CA 1.203 56.424 55.300 -0.132 0.000 1.127 198 M CB -0.973 31.563 32.600 -0.107 0.000 1.379 198 M HN 0.274 nan 8.290 nan 0.000 0.420 199 R N -0.310 120.004 120.500 -0.310 0.000 2.225 199 R HA 0.311 4.651 4.340 0.000 0.000 0.194 199 R C 0.978 177.123 176.300 -0.259 0.000 0.957 199 R CA 0.544 56.442 56.100 -0.337 0.000 1.042 199 R CB -0.548 29.347 30.300 -0.675 0.000 1.004 199 R HN 0.227 nan 8.270 nan 0.000 0.509 200 A N 2.061 124.726 122.820 -0.257 0.000 3.117 200 A HA 0.227 4.547 4.320 0.000 0.000 0.255 200 A C 0.198 177.746 177.584 -0.060 0.000 1.583 200 A CA 0.019 51.964 52.037 -0.153 0.000 1.234 200 A CB -0.524 18.378 19.000 -0.163 0.000 1.076 200 A HN 0.191 nan 8.150 nan 0.000 0.653 201 S N -1.063 114.612 115.700 -0.042 0.000 2.595 201 S HA 0.386 4.856 4.470 0.000 0.000 0.281 201 S C 0.627 175.219 174.600 -0.014 0.000 1.117 201 S CA 0.076 58.282 58.200 0.010 0.000 0.873 201 S CB 1.199 64.444 63.200 0.076 0.000 1.108 201 S HN 0.550 nan 8.310 nan 0.000 0.477 202 E N 0.535 120.700 120.200 -0.058 0.000 2.268 202 E HA -0.172 4.179 4.350 0.000 0.000 0.195 202 E C 0.902 177.391 176.600 -0.184 0.000 0.995 202 E CA 1.112 57.429 56.400 -0.139 0.000 0.836 202 E CB -0.513 29.068 29.700 -0.197 0.000 0.763 202 E HN 0.790 nan 8.360 nan 0.000 0.491 203 H N 0.797 119.859 119.070 -0.014 0.000 2.495 203 H HA 0.217 4.773 4.556 0.000 0.000 0.287 203 H C 0.820 176.139 175.328 -0.015 0.000 1.033 203 H CA 0.699 56.741 56.048 -0.011 0.000 1.307 203 H CB 0.075 29.834 29.762 -0.005 0.000 1.401 203 H HN 0.274 nan 8.280 nan 0.000 0.555 204 A N 1.347 124.209 122.820 0.071 0.000 2.322 204 A HA 0.058 4.378 4.320 0.000 0.000 0.269 204 A C 0.357 177.944 177.584 0.005 0.000 1.094 204 A CA -0.557 51.499 52.037 0.030 0.000 0.807 204 A CB 0.516 19.512 19.000 -0.007 0.000 1.047 204 A HN 0.171 nan 8.150 nan 0.000 0.487 205 D N 0.543 120.947 120.400 0.006 0.000 2.506 205 D HA 0.012 4.652 4.640 0.000 0.000 0.234 205 D C 1.630 177.921 176.300 -0.014 0.000 1.143 205 D CA 0.682 54.680 54.000 -0.003 0.000 0.871 205 D CB 0.993 41.794 40.800 0.002 0.000 1.190 205 D HN 0.394 nan 8.370 nan 0.000 0.459 206 V N 1.558 121.461 119.914 -0.017 0.000 2.626 206 V HA -0.137 3.984 4.120 0.000 0.000 0.252 206 V C 2.091 178.171 176.094 -0.024 0.000 1.067 206 V CA 1.687 63.973 62.300 -0.024 0.000 1.081 206 V CB -0.594 31.215 31.823 -0.023 0.000 0.686 206 V HN 0.652 nan 8.190 nan 0.000 0.468 207 E N 0.459 120.650 120.200 -0.016 0.000 2.046 207 E HA -0.176 4.174 4.350 0.000 0.000 0.190 207 E C 2.165 178.760 176.600 -0.009 0.000 0.982 207 E CA 1.652 58.044 56.400 -0.014 0.000 0.800 207 E CB -0.145 29.549 29.700 -0.009 0.000 0.756 207 E HN 0.664 nan 8.360 nan 0.000 0.449 208 I N 0.804 121.375 120.570 0.002 0.000 2.493 208 I HA -0.214 3.956 4.170 0.000 0.000 0.254 208 I C 2.670 178.765 176.117 -0.036 0.000 1.160 208 I CA 0.651 61.962 61.300 0.018 0.000 1.445 208 I CB -0.069 37.962 38.000 0.051 0.000 1.086 208 I HN 0.084 nan 8.210 nan 0.000 0.433 209 R N 0.794 121.262 120.500 -0.055 0.000 2.073 209 R HA -0.243 4.098 4.340 0.000 0.000 0.234 209 R C 2.514 178.767 176.300 -0.079 0.000 1.134 209 R CA 1.775 57.825 56.100 -0.084 0.000 0.952 209 R CB -0.330 29.933 30.300 -0.062 0.000 0.850 209 R HN 0.288 nan 8.270 nan 0.000 0.433 210 R N 0.392 120.859 120.500 -0.055 0.000 2.091 210 R HA -0.178 4.162 4.340 0.000 0.000 0.238 210 R C 2.383 178.646 176.300 -0.061 0.000 1.136 210 R CA 1.713 57.780 56.100 -0.055 0.000 0.959 210 R CB -0.410 29.863 30.300 -0.044 0.000 0.856 210 R HN 0.273 nan 8.270 nan 0.000 0.437 211 L N 0.585 121.785 121.223 -0.039 0.000 2.017 211 L HA -0.077 4.263 4.340 0.000 0.000 0.208 211 L C 2.263 179.128 176.870 -0.010 0.000 1.073 211 L CA 2.224 57.051 54.840 -0.021 0.000 0.745 211 L CB -0.726 41.364 42.059 0.051 0.000 0.894 211 L HN 0.254 nan 8.230 nan 0.000 0.432 212 A N -0.202 122.605 122.820 -0.021 0.000 1.877 212 A HA -0.177 4.143 4.320 0.000 0.000 0.216 212 A C 2.194 179.700 177.584 -0.130 0.000 1.186 212 A CA 1.940 53.921 52.037 -0.093 0.000 0.620 212 A CB -0.805 17.953 19.000 -0.403 0.000 0.822 212 A HN 0.447 nan 8.150 nan 0.000 0.443 213 I N -0.077 120.413 120.570 -0.133 0.000 2.208 213 I HA -0.213 3.957 4.170 0.000 0.000 0.245 213 I C 2.467 178.496 176.117 -0.146 0.000 1.097 213 I CA 2.094 63.318 61.300 -0.128 0.000 1.363 213 I CB -1.267 36.678 38.000 -0.092 0.000 1.051 213 I HN 0.467 nan 8.210 nan 0.000 0.413 214 E N 0.638 120.747 120.200 -0.151 0.000 2.077 214 E HA -0.179 4.171 4.350 0.000 0.000 0.193 214 E C 2.402 178.820 176.600 -0.304 0.000 0.989 214 E CA 1.552 57.838 56.400 -0.191 0.000 0.800 214 E CB -0.243 29.351 29.700 -0.177 0.000 0.746 214 E HN 0.457 nan 8.360 nan 0.000 0.452 215 C N 0.077 119.149 119.300 -0.380 0.000 2.432 215 C HA -0.087 4.373 4.460 0.000 0.000 0.277 215 C C 2.574 177.294 174.990 -0.450 0.000 1.249 215 C CA 0.746 59.395 59.018 -0.615 0.000 1.725 215 C CB -1.236 26.187 27.740 -0.528 0.000 2.028 215 C HN 0.546 nan 8.230 nan 0.000 0.477 216 L N 1.632 122.653 121.223 -0.336 0.000 2.021 216 L HA -0.201 4.140 4.340 0.000 0.000 0.215 216 L C 2.645 179.333 176.870 -0.304 0.000 1.074 216 L CA 1.932 56.552 54.840 -0.368 0.000 0.760 216 L CB -0.768 41.131 42.059 -0.268 0.000 0.889 216 L HN 0.282 nan 8.230 nan 0.000 0.433 217 R N -1.020 119.354 120.500 -0.210 0.000 2.081 217 R HA -0.162 4.178 4.340 0.000 0.000 0.235 217 R C 2.274 178.493 176.300 -0.135 0.000 1.131 217 R CA 1.911 57.928 56.100 -0.138 0.000 0.960 217 R CB -0.424 29.814 30.300 -0.104 0.000 0.856 217 R HN 0.608 nan 8.270 nan 0.000 0.436 218 Q N 0.409 120.117 119.800 -0.154 0.000 2.119 218 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 218 Q C 2.292 178.235 176.000 -0.094 0.000 0.972 218 Q CA 1.026 56.788 55.803 -0.067 0.000 0.847 218 Q CB -0.032 28.725 28.738 0.031 0.000 0.903 218 Q HN 0.344 nan 8.270 nan 0.000 0.433 219 L N 0.223 121.294 121.223 -0.254 0.000 2.046 219 L HA -0.181 4.160 4.340 0.000 0.000 0.208 219 L C 2.482 179.134 176.870 -0.362 0.000 1.077 219 L CA 1.040 55.594 54.840 -0.476 0.000 0.747 219 L CB -0.534 40.847 42.059 -1.129 0.000 0.896 219 L HN 0.194 nan 8.230 nan 0.000 0.432 220 A N -0.232 122.418 122.820 -0.284 0.000 2.019 220 A HA -0.119 4.201 4.320 0.000 0.000 0.219 220 A C 2.489 180.076 177.584 0.006 0.000 1.164 220 A CA 1.578 53.595 52.037 -0.032 0.000 0.644 220 A CB -0.555 18.450 19.000 0.008 0.000 0.805 220 A HN 0.411 nan 8.150 nan 0.000 0.449 221 A N -0.085 122.719 122.820 -0.027 0.000 1.897 221 A HA 0.039 4.359 4.320 0.000 0.000 0.215 221 A C 2.239 179.835 177.584 0.019 0.000 1.181 221 A CA 1.898 53.936 52.037 0.002 0.000 0.620 221 A CB -1.039 17.958 19.000 -0.005 0.000 0.821 221 A HN 1.103 nan 8.150 nan 0.000 0.443 222 V N -4.232 115.688 119.914 0.010 0.000 2.871 222 V HA 0.486 4.606 4.120 0.000 0.000 0.256 222 V C 1.146 177.292 176.094 0.086 0.000 1.082 222 V CA 1.054 63.382 62.300 0.045 0.000 1.105 222 V CB -0.559 31.287 31.823 0.038 0.000 0.713 222 V HN 0.801 nan 8.190 nan 0.000 0.473 223 A N 0.903 123.765 122.820 0.070 0.000 3.317 223 A HA 0.731 5.051 4.320 0.000 0.000 0.307 223 A C -2.821 174.819 177.584 0.094 0.000 1.003 223 A CA -1.320 50.755 52.037 0.064 0.000 0.882 223 A CB 0.099 19.015 19.000 -0.141 0.000 1.136 223 A HN 0.370 nan 8.150 nan 0.000 0.488 224 P HA 0.279 nan 4.420 nan 0.000 0.266 224 P C 1.066 178.418 177.300 0.086 0.000 1.195 224 P CA 1.860 65.015 63.100 0.092 0.000 0.768 224 P CB 1.134 32.880 31.700 0.077 0.000 0.838 225 A N 1.588 124.462 122.820 0.090 0.000 3.995 225 A HA -0.247 4.074 4.320 0.000 0.000 0.247 225 A C 1.571 179.177 177.584 0.036 0.000 0.802 225 A CA 1.633 53.713 52.037 0.071 0.000 1.413 225 A CB -2.734 16.311 19.000 0.075 0.000 1.038 225 A HN 0.342 nan 8.150 nan 0.000 0.728 226 V N -1.795 118.108 119.914 -0.020 0.000 2.548 226 V HA -0.042 4.078 4.120 0.000 0.000 0.249 226 V C 1.791 177.640 176.094 -0.408 0.000 1.055 226 V CA 2.332 64.478 62.300 -0.257 0.000 1.065 226 V CB -0.659 30.835 31.823 -0.547 0.000 0.681 226 V HN 0.633 nan 8.190 nan 0.000 0.462 227 F N -0.449 119.545 119.950 0.074 0.000 2.661 227 F HA 0.498 5.025 4.527 0.000 0.000 0.306 227 F C 1.963 177.902 175.800 0.232 0.000 1.094 227 F CA 0.415 58.541 58.000 0.210 0.000 1.254 227 F CB -0.322 38.744 39.000 0.111 0.000 1.040 227 F HN 0.010 nan 8.300 nan 0.000 0.562 228 A N 0.615 123.574 122.820 0.232 0.000 2.019 228 A HA -0.196 4.124 4.320 0.000 0.000 0.219 228 A C 2.098 179.754 177.584 0.119 0.000 1.164 228 A CA 1.924 54.056 52.037 0.159 0.000 0.644 228 A CB -0.631 18.426 19.000 0.096 0.000 0.805 228 A HN 0.457 nan 8.150 nan 0.000 0.449 229 D N -0.984 119.456 120.400 0.066 0.000 2.310 229 D HA -0.076 4.564 4.640 0.000 0.000 0.212 229 D C 0.076 176.308 176.300 -0.113 0.000 0.965 229 D CA 0.158 54.127 54.000 -0.052 0.000 0.879 229 D CB -0.384 40.331 40.800 -0.142 0.000 0.921 229 D HN 0.385 nan 8.370 nan 0.000 0.510 230 F N 1.577 121.578 119.950 0.085 0.000 2.427 230 F HA 0.243 4.771 4.527 0.000 0.000 0.352 230 F C 1.085 176.919 175.800 0.057 0.000 1.100 230 F CA -0.155 57.892 58.000 0.079 0.000 1.191 230 F CB 0.872 39.941 39.000 0.114 0.000 1.128 230 F HN -0.273 nan 8.300 nan 0.000 0.533 231 E N 2.921 123.245 120.200 0.207 0.000 2.224 231 E HA 0.333 4.684 4.350 0.000 0.000 0.265 231 E C -1.109 175.555 176.600 0.107 0.000 0.878 231 E CA -0.670 55.802 56.400 0.119 0.000 0.759 231 E CB 2.586 32.325 29.700 0.066 0.000 1.164 231 E HN 0.222 nan 8.360 nan 0.000 0.414 232 V N 2.875 122.835 119.914 0.076 0.000 2.498 232 V HA 0.315 4.435 4.120 0.000 0.000 0.279 232 V C 0.549 176.661 176.094 0.030 0.000 1.048 232 V CA -0.204 62.124 62.300 0.047 0.000 0.967 232 V CB 1.070 32.907 31.823 0.024 0.000 0.988 232 V HN 0.787 nan 8.190 nan 0.000 0.473 233 T N 0.593 115.160 114.554 0.022 0.000 2.907 233 T HA 0.561 4.911 4.350 0.000 0.000 0.292 233 T C -0.391 174.309 174.700 0.001 0.000 1.043 233 T CA -0.693 61.414 62.100 0.011 0.000 1.003 233 T CB 1.847 70.722 68.868 0.013 0.000 1.084 233 T HN 0.478 nan 8.240 nan 0.000 0.483 234 T N 3.249 117.801 114.554 -0.003 0.000 2.743 234 T HA 0.488 4.838 4.350 0.000 0.000 0.292 234 T C 0.521 175.214 174.700 -0.011 0.000 0.972 234 T CA -0.620 61.474 62.100 -0.009 0.000 0.967 234 T CB 0.318 69.181 68.868 -0.009 0.000 0.926 234 T HN 0.490 nan 8.240 nan 0.000 0.459 235 L N 1.740 122.954 121.223 -0.016 0.000 2.470 235 L HA 0.317 4.657 4.340 0.000 0.000 0.243 235 L C 2.082 178.942 176.870 -0.017 0.000 1.227 235 L CA -0.551 54.278 54.840 -0.019 0.000 0.824 235 L CB 0.080 42.123 42.059 -0.026 0.000 1.175 235 L HN 0.740 nan 8.230 nan 0.000 0.503 236 A N 0.389 123.199 122.820 -0.017 0.000 2.015 236 A HA -0.172 4.148 4.320 0.000 0.000 0.219 236 A C 1.587 179.162 177.584 -0.015 0.000 1.163 236 A CA 1.523 53.551 52.037 -0.015 0.000 0.646 236 A CB -0.632 18.360 19.000 -0.015 0.000 0.806 236 A HN 0.918 nan 8.150 nan 0.000 0.448 237 D N -1.931 118.458 120.400 -0.018 0.000 2.363 237 D HA 0.225 4.865 4.640 0.000 0.000 0.226 237 D C 1.213 177.502 176.300 -0.017 0.000 1.020 237 D CA 1.023 55.013 54.000 -0.017 0.000 0.892 237 D CB -0.616 40.172 40.800 -0.020 0.000 0.900 237 D HN 0.772 nan 8.370 nan 0.000 0.531 238 G N 0.069 108.859 108.800 -0.017 0.000 2.176 238 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 238 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 238 G C 0.538 175.427 174.900 -0.019 0.000 0.979 238 G CA 0.602 45.692 45.100 -0.016 0.000 0.641 238 G HN 0.827 nan 8.290 nan 0.000 0.530 239 T N -1.071 113.470 114.554 -0.022 0.000 2.868 239 T HA 0.592 4.942 4.350 0.000 0.000 0.292 239 T C -0.012 174.672 174.700 -0.026 0.000 1.028 239 T CA 0.169 62.253 62.100 -0.026 0.000 1.059 239 T CB 1.910 70.760 68.868 -0.030 0.000 0.991 239 T HN 0.396 nan 8.240 nan 0.000 0.531 240 E N 0.551 120.733 120.200 -0.030 0.000 2.195 240 E HA 0.631 4.981 4.350 0.000 0.000 0.271 240 E C -1.017 175.565 176.600 -0.030 0.000 0.923 240 E CA -1.031 55.353 56.400 -0.027 0.000 0.790 240 E CB 2.230 31.913 29.700 -0.029 0.000 1.155 240 E HN 0.416 nan 8.360 nan 0.000 0.402 241 V N 1.149 121.053 119.914 -0.018 0.000 2.914 241 V HA 0.732 4.852 4.120 0.000 0.000 0.314 241 V C -0.900 175.204 176.094 0.016 0.000 1.084 241 V CA -0.731 61.562 62.300 -0.011 0.000 0.963 241 V CB 2.012 33.830 31.823 -0.009 0.000 1.025 241 V HN 0.793 nan 8.190 nan 0.000 0.432 242 A N 1.971 124.814 122.820 0.038 0.000 2.330 242 A HA 0.863 5.183 4.320 0.000 0.000 0.313 242 A C -0.358 177.356 177.584 0.217 0.000 1.124 242 A CA -0.451 51.657 52.037 0.119 0.000 0.774 242 A CB 1.401 20.455 19.000 0.090 0.000 1.198 242 A HN 0.752 nan 8.150 nan 0.000 0.465 243 T N 1.110 115.789 114.554 0.209 0.000 2.876 243 T HA 0.696 5.046 4.350 0.000 0.000 0.289 243 T C -0.338 174.393 174.700 0.051 0.000 1.014 243 T CA -0.562 61.627 62.100 0.147 0.000 0.986 243 T CB 1.625 70.534 68.868 0.069 0.000 1.021 243 T HN 0.853 nan 8.240 nan 0.000 0.458 244 S N 1.919 117.550 115.700 -0.115 0.000 2.547 244 S HA 0.540 5.010 4.470 0.000 0.000 0.281 244 S C -2.021 172.467 174.600 -0.186 0.000 1.118 244 S CA -1.640 56.361 58.200 -0.332 0.000 0.947 244 S CB 1.613 64.230 63.200 -0.971 0.000 1.053 244 S HN 0.492 nan 8.310 nan 0.000 0.482 245 P HA 0.147 nan 4.420 nan 0.000 0.237 245 P C 0.585 177.845 177.300 -0.066 0.000 1.178 245 P CA 0.410 63.466 63.100 -0.072 0.000 0.766 245 P CB 0.033 31.703 31.700 -0.050 0.000 0.876 246 L N -1.632 119.526 121.223 -0.108 0.000 2.667 246 L HA 0.519 4.859 4.340 0.000 0.000 0.232 246 L C 0.936 177.759 176.870 -0.078 0.000 1.138 246 L CA -0.210 54.609 54.840 -0.035 0.000 0.921 246 L CB 0.082 42.156 42.059 0.026 0.000 1.180 246 L HN -0.046 nan 8.230 nan 0.000 0.487 247 A N 0.000 122.742 122.820 -0.130 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 247 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486