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 1thj_1_C DATA FIRST_RESID 0 DATA SEQUENCE MQEITVDEFS NIRENPVTPW NPEPSAPVID PTAYIDPEAS VIGEVTIGAN DATA SEQUENCE VMVSPMASIR SDEGMPIFVG DRSNVQDGVV LHALETINEE GEPIEDNIVE DATA SEQUENCE VDGKEYAVYI GNNVSLAHQS QVHGPAAVGD DTFIGMQAFV FKSKVGNNCV DATA SEQUENCE LEPRSAAIGV TIPDGRYIPA GMVVTSQAEA DKLPEVTDDY AYSHTNEAVV DATA SEQUENCE YVNVHLAEGY KET 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 Q N 2.108 121.904 119.800 -0.006 0.000 2.222 1 Q HA 0.493 4.833 4.340 -0.000 0.000 0.252 1 Q C -1.292 174.704 176.000 -0.007 0.000 0.926 1 Q CA -0.450 55.349 55.803 -0.007 0.000 0.899 1 Q CB 2.076 30.810 28.738 -0.007 0.000 1.250 1 Q HN 0.558 nan 8.270 nan 0.000 0.441 2 E N 2.773 122.968 120.200 -0.008 0.000 2.244 2 E HA 0.338 4.688 4.350 -0.000 0.000 0.260 2 E C -1.346 175.248 176.600 -0.011 0.000 0.884 2 E CA -0.315 56.079 56.400 -0.009 0.000 0.777 2 E CB 1.044 30.739 29.700 -0.009 0.000 1.197 2 E HN 0.527 nan 8.360 nan 0.000 0.416 3 I N 3.328 123.890 120.570 -0.013 0.000 2.385 3 I HA 0.295 4.465 4.170 -0.000 0.000 0.294 3 I C -0.349 175.757 176.117 -0.019 0.000 0.988 3 I CA -0.392 60.898 61.300 -0.016 0.000 1.265 3 I CB 1.943 39.933 38.000 -0.017 0.000 1.388 3 I HN 0.489 nan 8.210 nan 0.000 0.480 4 T N 5.358 119.899 114.554 -0.022 0.000 2.812 4 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 4 T C -0.373 174.306 174.700 -0.034 0.000 0.990 4 T CA -0.510 61.575 62.100 -0.025 0.000 0.960 4 T CB 1.889 70.745 68.868 -0.021 0.000 0.948 4 T HN 0.155 nan 8.240 nan 0.000 0.438 5 V N 2.824 122.711 119.914 -0.045 0.000 2.459 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 5 V C -0.398 175.645 176.094 -0.086 0.000 1.029 5 V CA -0.790 61.472 62.300 -0.064 0.000 0.874 5 V CB 1.876 33.655 31.823 -0.074 0.000 0.985 5 V HN 0.840 nan 8.190 nan 0.000 0.438 6 D N 3.042 123.386 120.400 -0.093 0.000 2.280 6 D HA 0.267 4.907 4.640 -0.000 0.000 0.236 6 D C 0.792 176.962 176.300 -0.217 0.000 1.082 6 D CA -0.362 53.569 54.000 -0.115 0.000 0.834 6 D CB 1.706 42.471 40.800 -0.057 0.000 1.100 6 D HN 0.496 nan 8.370 nan 0.000 0.486 7 E N 2.548 122.494 120.200 -0.425 0.000 2.435 7 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 7 E C -0.059 175.957 176.600 -0.972 0.000 1.029 7 E CA 0.503 56.437 56.400 -0.775 0.000 0.865 7 E CB 0.266 29.288 29.700 -1.129 0.000 0.833 7 E HN 0.435 nan 8.360 nan 0.000 0.510 8 F N 0.246 120.177 119.950 -0.031 0.000 2.566 8 F HA 0.152 4.679 4.527 0.000 0.000 0.347 8 F C 1.124 176.902 175.800 -0.037 0.000 1.515 8 F CA -0.670 57.305 58.000 -0.042 0.000 1.103 8 F CB 0.216 39.187 39.000 -0.048 0.000 1.385 8 F HN -0.192 nan 8.300 nan 0.000 0.560 9 S N -1.016 114.728 115.700 0.072 0.000 2.515 9 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 9 S C 1.664 176.292 174.600 0.046 0.000 0.987 9 S CA 0.885 59.111 58.200 0.044 0.000 0.936 9 S CB -0.374 62.830 63.200 0.007 0.000 0.766 9 S HN 0.585 nan 8.310 nan 0.000 0.528 10 N N 1.819 120.558 118.700 0.065 0.000 2.463 10 N HA 0.038 4.778 4.740 -0.000 0.000 0.181 10 N C 0.467 175.989 175.510 0.021 0.000 1.078 10 N CA 0.277 53.347 53.050 0.034 0.000 0.902 10 N CB -0.267 38.236 38.487 0.026 0.000 0.970 10 N HN 0.475 nan 8.380 nan 0.000 0.451 11 I N 2.491 123.087 120.570 0.043 0.000 2.517 11 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 11 I C 0.495 176.619 176.117 0.012 0.000 1.149 11 I CA -0.598 60.700 61.300 -0.004 0.000 1.189 11 I CB 0.143 38.107 38.000 -0.059 0.000 1.641 11 I HN -0.045 nan 8.210 nan 0.000 0.560 12 R N 3.204 123.710 120.500 0.010 0.000 2.811 12 R HA 0.467 4.807 4.340 -0.000 0.000 0.237 12 R C 0.012 176.314 176.300 0.004 0.000 1.231 12 R CA -0.602 55.505 56.100 0.011 0.000 1.070 12 R CB 0.317 30.623 30.300 0.010 0.000 1.126 12 R HN 0.422 nan 8.270 nan 0.000 0.540 13 E N -0.156 120.046 120.200 0.004 0.000 2.431 13 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 13 E C -0.899 175.704 176.600 0.004 0.000 0.953 13 E CA -1.055 55.347 56.400 0.002 0.000 0.810 13 E CB 0.745 30.444 29.700 -0.001 0.000 1.369 13 E HN 0.216 nan 8.360 nan 0.000 0.440 14 N N 1.636 120.338 118.700 0.004 0.000 2.479 14 N HA 0.228 4.968 4.740 -0.000 0.000 0.257 14 N C -2.113 173.385 175.510 -0.021 0.000 1.232 14 N CA -1.063 51.989 53.050 0.003 0.000 0.920 14 N CB 0.466 38.954 38.487 0.002 0.000 1.105 14 N HN 0.410 nan 8.380 nan 0.000 0.444 15 P HA 0.259 nan 4.420 nan 0.000 0.286 15 P C -0.910 176.317 177.300 -0.122 0.000 1.292 15 P CA -0.521 62.541 63.100 -0.063 0.000 0.842 15 P CB 1.155 32.823 31.700 -0.053 0.000 1.207 16 V N 0.925 120.756 119.914 -0.138 0.000 2.407 16 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 16 V C 0.824 176.745 176.094 -0.289 0.000 1.037 16 V CA 0.194 62.382 62.300 -0.187 0.000 0.900 16 V CB 0.637 32.383 31.823 -0.127 0.000 0.983 16 V HN 0.878 nan 8.190 nan 0.000 0.459 17 T N 2.583 116.854 114.554 -0.471 0.000 2.838 17 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 17 T C -2.379 171.967 174.700 -0.591 0.000 1.113 17 T CA -2.009 59.654 62.100 -0.729 0.000 1.008 17 T CB 2.121 70.013 68.868 -1.627 0.000 1.259 17 T HN 0.264 nan 8.240 nan 0.000 0.520 18 P HA 0.023 nan 4.420 nan 0.000 0.221 18 P C 0.651 177.966 177.300 0.024 0.000 1.145 18 P CA 1.040 64.083 63.100 -0.095 0.000 0.795 18 P CB -0.130 31.629 31.700 0.099 0.000 0.775 19 W N -2.561 118.747 121.300 0.013 0.000 3.177 19 W HA 0.355 5.015 4.660 -0.000 0.000 0.309 19 W C -0.104 176.421 176.519 0.010 0.000 1.224 19 W CA -0.185 57.167 57.345 0.012 0.000 1.718 19 W CB -0.820 28.648 29.460 0.014 0.000 1.078 19 W HN -0.210 nan 8.180 nan 0.000 0.618 20 N N 1.847 120.326 118.700 -0.368 0.000 2.690 20 N HA 0.253 4.993 4.740 -0.000 0.000 0.255 20 N C -1.759 173.629 175.510 -0.202 0.000 1.195 20 N CA -2.087 50.830 53.050 -0.221 0.000 0.790 20 N CB 1.529 39.861 38.487 -0.258 0.000 1.216 20 N HN -0.234 nan 8.380 nan 0.000 0.528 21 P HA 0.010 nan 4.420 nan 0.000 0.224 21 P C -0.843 176.419 177.300 -0.064 0.000 1.157 21 P CA 0.893 63.942 63.100 -0.084 0.000 0.799 21 P CB 0.333 32.004 31.700 -0.048 0.000 0.809 22 E N 0.159 120.330 120.200 -0.049 0.000 2.235 22 E HA 0.505 4.855 4.350 -0.000 0.000 0.252 22 E C -2.913 173.668 176.600 -0.031 0.000 0.886 22 E CA -3.288 53.091 56.400 -0.035 0.000 0.767 22 E CB 0.002 29.690 29.700 -0.020 0.000 1.205 22 E HN -0.001 nan 8.360 nan 0.000 0.421 23 P HA 0.056 nan 4.420 nan 0.000 0.265 23 P C -0.712 176.581 177.300 -0.012 0.000 1.187 23 P CA 0.213 63.298 63.100 -0.026 0.000 0.766 23 P CB 0.702 32.386 31.700 -0.027 0.000 0.820 24 S N 0.657 116.355 115.700 -0.003 0.000 2.677 24 S HA 0.882 5.352 4.470 -0.000 0.000 0.304 24 S C -0.726 173.875 174.600 0.001 0.000 1.108 24 S CA -0.734 57.467 58.200 0.002 0.000 0.944 24 S CB 2.157 65.364 63.200 0.011 0.000 1.127 24 S HN 0.544 nan 8.310 nan 0.000 0.511 25 A N 0.935 123.753 122.820 -0.002 0.000 2.454 25 A HA 0.870 5.190 4.320 -0.000 0.000 0.302 25 A C -3.169 174.405 177.584 -0.017 0.000 1.079 25 A CA -2.174 49.858 52.037 -0.008 0.000 0.731 25 A CB 0.463 19.457 19.000 -0.009 0.000 1.299 25 A HN 0.530 nan 8.150 nan 0.000 0.413 26 P HA 0.211 nan 4.420 nan 0.000 0.264 26 P C -0.759 176.504 177.300 -0.061 0.000 1.193 26 P CA 0.187 63.257 63.100 -0.050 0.000 0.763 26 P CB 0.541 32.200 31.700 -0.068 0.000 0.810 27 V N 6.161 126.035 119.914 -0.066 0.000 2.328 27 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 27 V C 0.306 176.338 176.094 -0.103 0.000 1.021 27 V CA -0.162 62.097 62.300 -0.069 0.000 0.838 27 V CB 0.462 32.256 31.823 -0.049 0.000 0.999 27 V HN 0.401 nan 8.190 nan 0.000 0.447 28 I N 3.949 124.452 120.570 -0.112 0.000 2.410 28 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 28 I C 0.179 176.225 176.117 -0.117 0.000 1.009 28 I CA -0.508 60.711 61.300 -0.136 0.000 1.111 28 I CB 1.614 39.513 38.000 -0.169 0.000 1.262 28 I HN 0.524 nan 8.210 nan 0.000 0.443 29 D N 8.316 128.649 120.400 -0.112 0.000 2.525 29 D HA 0.003 4.643 4.640 -0.000 0.000 0.235 29 D C -1.629 174.625 176.300 -0.077 0.000 1.137 29 D CA -0.940 53.010 54.000 -0.083 0.000 0.868 29 D CB 1.744 42.496 40.800 -0.080 0.000 1.180 29 D HN 0.245 nan 8.370 nan 0.000 0.465 30 P HA -0.138 nan 4.420 nan 0.000 0.217 30 P C 1.102 178.384 177.300 -0.030 0.000 1.148 30 P CA 1.628 64.701 63.100 -0.045 0.000 0.828 30 P CB 0.078 31.761 31.700 -0.028 0.000 0.783 31 T N -3.744 110.793 114.554 -0.028 0.000 3.085 31 T HA 0.255 4.605 4.350 -0.000 0.000 0.263 31 T C 0.992 175.691 174.700 -0.001 0.000 1.127 31 T CA 0.149 62.241 62.100 -0.014 0.000 1.103 31 T CB -0.612 68.243 68.868 -0.022 0.000 0.921 31 T HN 0.041 nan 8.240 nan 0.000 0.510 32 A N 1.159 123.965 122.820 -0.023 0.000 2.386 32 A HA 0.519 4.839 4.320 -0.000 0.000 0.248 32 A C -0.653 176.947 177.584 0.027 0.000 1.082 32 A CA -0.519 51.507 52.037 -0.018 0.000 0.789 32 A CB -0.059 18.893 19.000 -0.080 0.000 1.025 32 A HN 0.566 nan 8.150 nan 0.000 0.490 33 Y N 1.928 122.187 120.300 -0.069 0.000 2.326 33 Y HA 0.562 5.112 4.550 -0.000 0.000 0.331 33 Y C -1.175 174.671 175.900 -0.089 0.000 0.962 33 Y CA -1.115 56.948 58.100 -0.061 0.000 1.167 33 Y CB 0.996 39.449 38.460 -0.012 0.000 1.148 33 Y HN 0.439 nan 8.280 nan 0.000 0.463 34 I N 6.440 126.576 120.570 -0.725 0.000 2.337 34 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 34 I C 0.102 175.768 176.117 -0.753 0.000 1.041 34 I CA -0.771 60.189 61.300 -0.566 0.000 1.199 34 I CB 0.587 38.361 38.000 -0.377 0.000 1.370 34 I HN 0.631 nan 8.210 nan 0.000 0.470 35 D N 9.055 129.081 120.400 -0.622 0.000 2.525 35 D HA -0.033 4.607 4.640 -0.000 0.000 0.235 35 D C -1.340 174.840 176.300 -0.200 0.000 1.137 35 D CA -0.749 53.026 54.000 -0.374 0.000 0.868 35 D CB 1.520 42.247 40.800 -0.122 0.000 1.180 35 D HN 0.284 nan 8.370 nan 0.000 0.465 36 P HA -0.154 nan 4.420 nan 0.000 0.218 36 P C 0.478 177.770 177.300 -0.014 0.000 1.146 36 P CA 1.202 64.294 63.100 -0.013 0.000 0.813 36 P CB 0.270 31.986 31.700 0.026 0.000 0.778 37 E N -0.930 119.254 120.200 -0.025 0.000 2.451 37 E HA 0.307 4.657 4.350 -0.000 0.000 0.194 37 E C 0.562 177.146 176.600 -0.026 0.000 1.027 37 E CA -0.483 55.907 56.400 -0.016 0.000 0.914 37 E CB 0.353 30.050 29.700 -0.005 0.000 1.054 37 E HN 0.194 nan 8.360 nan 0.000 0.461 38 A N 0.762 123.553 122.820 -0.048 0.000 2.247 38 A HA 0.582 4.902 4.320 -0.000 0.000 0.313 38 A C -0.148 177.410 177.584 -0.043 0.000 1.109 38 A CA -0.470 51.536 52.037 -0.053 0.000 0.890 38 A CB 1.477 20.425 19.000 -0.087 0.000 1.239 38 A HN 0.053 nan 8.150 nan 0.000 0.506 39 S N -0.610 115.066 115.700 -0.041 0.000 2.736 39 S HA 0.536 5.006 4.470 -0.000 0.000 0.285 39 S C -1.575 173.005 174.600 -0.035 0.000 1.163 39 S CA -0.461 57.721 58.200 -0.030 0.000 1.025 39 S CB 0.798 63.987 63.200 -0.018 0.000 1.030 39 S HN 0.926 nan 8.310 nan 0.000 0.486 40 V N 6.717 126.607 119.914 -0.040 0.000 2.378 40 V HA 0.618 4.738 4.120 -0.000 0.000 0.288 40 V C -0.415 175.665 176.094 -0.024 0.000 1.016 40 V CA -0.474 61.800 62.300 -0.043 0.000 0.840 40 V CB 1.144 32.922 31.823 -0.074 0.000 0.994 40 V HN 0.865 nan 8.190 nan 0.000 0.431 41 I N 3.464 124.031 120.570 -0.005 0.000 2.647 41 I HA 0.809 4.979 4.170 -0.000 0.000 0.295 41 I C 0.740 176.870 176.117 0.022 0.000 1.078 41 I CA -0.197 61.109 61.300 0.010 0.000 1.048 41 I CB 2.121 40.136 38.000 0.024 0.000 1.239 41 I HN 0.866 nan 8.210 nan 0.000 0.421 42 G N 4.312 113.124 108.800 0.020 0.000 2.642 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 42 G C -0.176 174.736 174.900 0.021 0.000 1.338 42 G CA -0.371 44.746 45.100 0.028 0.000 0.883 42 G HN 0.796 nan 8.290 nan 0.000 0.570 43 E N -0.125 120.095 120.200 0.034 0.000 1.833 43 E HA 0.392 4.742 4.350 -0.000 0.000 0.258 43 E C 0.053 176.675 176.600 0.035 0.000 1.257 43 E CA -0.176 56.245 56.400 0.035 0.000 1.003 43 E CB -0.175 29.555 29.700 0.049 0.000 1.068 43 E HN 0.517 nan 8.360 nan 0.000 0.422 44 V N 2.937 122.856 119.914 0.008 0.000 2.914 44 V HA 0.411 4.531 4.120 -0.000 0.000 0.314 44 V C -0.181 175.882 176.094 -0.052 0.000 1.084 44 V CA -0.782 61.509 62.300 -0.015 0.000 0.963 44 V CB 2.616 34.415 31.823 -0.040 0.000 1.025 44 V HN 0.444 nan 8.190 nan 0.000 0.432 45 T N 4.642 119.129 114.554 -0.112 0.000 2.965 45 T HA 0.593 4.943 4.350 -0.000 0.000 0.306 45 T C -0.643 173.822 174.700 -0.392 0.000 0.991 45 T CA -0.106 61.867 62.100 -0.211 0.000 1.001 45 T CB 0.655 69.415 68.868 -0.180 0.000 0.984 45 T HN 0.367 nan 8.240 nan 0.000 0.446 46 I N 2.379 122.768 120.570 -0.301 0.000 2.412 46 I HA 0.596 4.766 4.170 -0.000 0.000 0.296 46 I C 1.049 176.995 176.117 -0.285 0.000 0.987 46 I CA -0.692 60.426 61.300 -0.304 0.000 1.180 46 I CB 1.830 39.707 38.000 -0.204 0.000 1.340 46 I HN 0.682 nan 8.210 nan 0.000 0.455 47 G N 3.391 112.015 108.800 -0.293 0.000 2.532 47 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 47 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 47 G C -0.355 174.474 174.900 -0.117 0.000 1.349 47 G CA -0.583 44.397 45.100 -0.200 0.000 1.038 47 G HN 0.746 nan 8.290 nan 0.000 0.518 48 A N -0.270 122.506 122.820 -0.074 0.000 2.511 48 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 48 A C 1.027 178.586 177.584 -0.041 0.000 1.069 48 A CA 0.457 52.465 52.037 -0.048 0.000 0.763 48 A CB -0.306 18.677 19.000 -0.028 0.000 1.001 48 A HN 1.009 nan 8.150 nan 0.000 0.498 49 N N -0.394 118.286 118.700 -0.034 0.000 2.753 49 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 49 N C -0.163 175.338 175.510 -0.015 0.000 1.097 49 N CA 0.950 53.985 53.050 -0.024 0.000 0.786 49 N CB -1.647 36.820 38.487 -0.034 0.000 1.137 49 N HN 0.447 nan 8.380 nan 0.000 0.566 50 V N 1.611 121.507 119.914 -0.029 0.000 2.637 50 V HA 0.119 4.239 4.120 -0.000 0.000 0.296 50 V C 0.939 177.040 176.094 0.010 0.000 1.046 50 V CA 0.414 62.696 62.300 -0.030 0.000 1.066 50 V CB 1.523 33.300 31.823 -0.075 0.000 0.968 50 V HN 0.186 nan 8.190 nan 0.000 0.483 51 M N 5.915 125.531 119.600 0.026 0.000 2.027 51 M HA 0.370 4.850 4.480 -0.000 0.000 0.329 51 M C -0.988 175.335 176.300 0.039 0.000 0.971 51 M CA -0.410 54.938 55.300 0.081 0.000 0.933 51 M CB 1.085 33.737 32.600 0.087 0.000 1.392 51 M HN 0.405 nan 8.290 nan 0.000 0.394 52 V N 4.216 124.137 119.914 0.012 0.000 2.353 52 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 52 V C 0.686 176.762 176.094 -0.031 0.000 1.049 52 V CA -0.154 62.121 62.300 -0.041 0.000 0.896 52 V CB 0.812 32.577 31.823 -0.096 0.000 1.025 52 V HN 0.841 nan 8.190 nan 0.000 0.475 53 S N 6.982 122.671 115.700 -0.018 0.000 2.634 53 S HA 0.366 4.836 4.470 -0.000 0.000 0.261 53 S C -2.268 172.318 174.600 -0.023 0.000 1.271 53 S CA -0.806 57.386 58.200 -0.013 0.000 0.985 53 S CB 0.625 63.829 63.200 0.006 0.000 0.968 53 S HN 0.537 nan 8.310 nan 0.000 0.568 54 P HA 0.053 nan 4.420 nan 0.000 0.266 54 P C 0.397 177.699 177.300 0.002 0.000 1.193 54 P CA 0.455 63.550 63.100 -0.009 0.000 0.770 54 P CB 0.166 31.870 31.700 0.006 0.000 0.836 55 M N -2.408 117.190 119.600 -0.004 0.000 2.871 55 M HA -0.254 4.226 4.480 -0.000 0.000 0.174 55 M C 0.413 176.711 176.300 -0.003 0.000 0.655 55 M CA 1.087 56.388 55.300 0.001 0.000 0.654 55 M CB -3.113 29.494 32.600 0.013 0.000 2.369 55 M HN 0.420 nan 8.290 nan 0.000 0.306 56 A N 0.782 123.595 122.820 -0.011 0.000 2.425 56 A HA 0.514 4.834 4.320 -0.000 0.000 0.242 56 A C 0.741 178.313 177.584 -0.019 0.000 1.077 56 A CA 0.745 52.772 52.037 -0.016 0.000 0.781 56 A CB 0.508 19.490 19.000 -0.030 0.000 1.020 56 A HN 0.556 nan 8.150 nan 0.000 0.494 57 S N 1.112 116.803 115.700 -0.015 0.000 2.775 57 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 57 S C -0.962 173.633 174.600 -0.007 0.000 1.156 57 S CA -0.509 57.682 58.200 -0.015 0.000 1.081 57 S CB -0.078 63.112 63.200 -0.016 0.000 1.054 57 S HN 0.508 nan 8.310 nan 0.000 0.482 58 I N 5.026 125.590 120.570 -0.011 0.000 2.328 58 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 58 I C 0.237 176.365 176.117 0.019 0.000 1.012 58 I CA -0.460 60.837 61.300 -0.003 0.000 1.195 58 I CB 1.298 39.281 38.000 -0.030 0.000 1.350 58 I HN 0.460 nan 8.210 nan 0.000 0.464 59 R N 4.393 124.933 120.500 0.065 0.000 2.472 59 R HA 0.273 4.613 4.340 -0.000 0.000 0.294 59 R C -0.739 175.671 176.300 0.183 0.000 1.243 59 R CA -0.153 56.015 56.100 0.113 0.000 1.023 59 R CB 1.384 31.741 30.300 0.096 0.000 1.157 59 R HN 0.554 nan 8.270 nan 0.000 0.530 60 S N 3.036 118.797 115.700 0.103 0.000 3.489 60 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 60 S C 0.115 174.783 174.600 0.113 0.000 1.360 60 S CA -0.535 57.713 58.200 0.080 0.000 0.934 60 S CB 0.145 63.377 63.200 0.053 0.000 1.410 60 S HN 0.748 nan 8.310 nan 0.000 0.483 61 D N 1.325 121.830 120.400 0.175 0.000 2.489 61 D HA 0.079 4.719 4.640 -0.000 0.000 0.231 61 D C 1.097 177.641 176.300 0.406 0.000 1.114 61 D CA -0.076 54.067 54.000 0.238 0.000 0.842 61 D CB -0.081 40.854 40.800 0.225 0.000 1.133 61 D HN 0.564 nan 8.370 nan 0.000 0.506 62 E N 0.716 121.076 120.200 0.266 0.000 2.101 62 E HA 0.231 4.581 4.350 -0.000 0.000 0.194 62 E C 0.613 177.197 176.600 -0.026 0.000 0.950 62 E CA 0.241 56.724 56.400 0.139 0.000 0.917 62 E CB 0.277 29.933 29.700 -0.073 0.000 0.963 62 E HN 0.138 nan 8.360 nan 0.000 0.476 63 G N 1.224 109.939 108.800 -0.142 0.000 2.335 63 G HA2 0.562 4.522 3.960 -0.000 0.000 0.316 63 G HA3 0.562 4.522 3.960 -0.000 0.000 0.316 63 G C -0.787 174.094 174.900 -0.031 0.000 1.129 63 G CA -0.441 44.602 45.100 -0.095 0.000 0.899 63 G HN 0.090 nan 8.290 nan 0.000 0.448 64 M N 3.351 122.970 119.600 0.032 0.000 2.572 64 M HA 0.493 4.973 4.480 -0.000 0.000 0.299 64 M C -2.366 173.974 176.300 0.067 0.000 1.205 64 M CA -1.709 53.626 55.300 0.059 0.000 0.876 64 M CB 3.500 36.149 32.600 0.081 0.000 1.728 64 M HN 0.333 nan 8.290 nan 0.000 0.458 65 P HA 0.626 nan 4.420 nan 0.000 0.292 65 P C -1.376 176.028 177.300 0.173 0.000 1.304 65 P CA -0.545 62.633 63.100 0.129 0.000 0.848 65 P CB 1.574 33.369 31.700 0.158 0.000 1.260 66 I N 0.146 120.803 120.570 0.145 0.000 2.474 66 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 66 I C -0.644 175.566 176.117 0.155 0.000 1.005 66 I CA -0.784 60.588 61.300 0.121 0.000 1.113 66 I CB 1.608 39.631 38.000 0.039 0.000 1.289 66 I HN 0.246 nan 8.210 nan 0.000 0.436 67 F N 7.000 126.914 119.950 -0.060 0.000 2.529 67 F HA 0.648 5.175 4.527 0.000 0.000 0.320 67 F C -1.230 174.395 175.800 -0.292 0.000 1.118 67 F CA -0.718 57.188 58.000 -0.157 0.000 0.915 67 F CB 1.570 40.434 39.000 -0.226 0.000 1.161 67 F HN 0.026 nan 8.300 nan 0.000 0.445 68 V N 6.418 126.015 119.914 -0.529 0.000 2.349 68 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 68 V C 0.676 176.463 176.094 -0.511 0.000 1.014 68 V CA -0.596 61.496 62.300 -0.346 0.000 0.826 68 V CB 0.802 32.481 31.823 -0.239 0.000 1.009 68 V HN 1.031 nan 8.190 nan 0.000 0.431 69 G N 3.027 111.717 108.800 -0.183 0.000 2.712 69 G HA2 0.221 4.181 3.960 -0.000 0.000 0.258 69 G HA3 0.221 4.181 3.960 -0.000 0.000 0.258 69 G C -0.335 174.521 174.900 -0.073 0.000 1.241 69 G CA -0.365 44.729 45.100 -0.010 0.000 0.923 69 G HN 0.662 nan 8.290 nan 0.000 0.548 70 D N -0.430 119.967 120.400 -0.005 0.000 2.399 70 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 70 D C 1.128 177.430 176.300 0.003 0.000 1.133 70 D CA 0.245 54.238 54.000 -0.011 0.000 0.890 70 D CB 0.548 41.360 40.800 0.019 0.000 1.201 70 D HN 0.510 nan 8.370 nan 0.000 0.432 71 R N -0.609 119.888 120.500 -0.005 0.000 4.016 71 R HA -0.181 4.159 4.340 -0.000 0.000 0.385 71 R C 0.133 176.444 176.300 0.019 0.000 1.158 71 R CA 0.640 56.747 56.100 0.012 0.000 1.117 71 R CB -2.080 28.239 30.300 0.032 0.000 1.635 71 R HN 0.329 nan 8.270 nan 0.000 0.560 72 S N 0.955 116.654 115.700 -0.001 0.000 2.661 72 S HA 0.395 4.865 4.470 -0.000 0.000 0.265 72 S C 0.288 174.882 174.600 -0.009 0.000 1.225 72 S CA -0.349 57.850 58.200 -0.001 0.000 0.986 72 S CB 0.967 64.153 63.200 -0.023 0.000 1.008 72 S HN 0.484 nan 8.310 nan 0.000 0.565 73 N N -1.969 116.722 118.700 -0.014 0.000 2.371 73 N HA 0.466 5.206 4.740 -0.000 0.000 0.280 73 N C -1.980 173.502 175.510 -0.047 0.000 1.084 73 N CA -0.844 52.193 53.050 -0.021 0.000 0.892 73 N CB 1.160 39.648 38.487 0.002 0.000 1.653 73 N HN 0.216 nan 8.380 nan 0.000 0.480 74 V N 1.552 121.435 119.914 -0.052 0.000 2.304 74 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 74 V C 0.076 176.131 176.094 -0.065 0.000 1.018 74 V CA -0.569 61.694 62.300 -0.062 0.000 0.814 74 V CB 0.458 32.247 31.823 -0.058 0.000 1.021 74 V HN 0.688 nan 8.190 nan 0.000 0.440 75 Q N 1.630 121.369 119.800 -0.102 0.000 2.414 75 Q HA 0.278 4.618 4.340 -0.000 0.000 0.206 75 Q C -0.506 175.468 176.000 -0.043 0.000 1.058 75 Q CA -0.864 54.860 55.803 -0.131 0.000 1.025 75 Q CB 0.741 29.255 28.738 -0.374 0.000 1.196 75 Q HN 0.703 nan 8.270 nan 0.000 0.586 76 D N -0.127 120.296 120.400 0.038 0.000 2.525 76 D HA 0.175 4.815 4.640 -0.000 0.000 0.235 76 D C 1.021 177.369 176.300 0.080 0.000 1.137 76 D CA 1.405 55.462 54.000 0.096 0.000 0.868 76 D CB 0.028 40.938 40.800 0.183 0.000 1.180 76 D HN 0.801 nan 8.370 nan 0.000 0.465 77 G N 0.673 109.502 108.800 0.047 0.000 2.284 77 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 77 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 77 G C 0.527 175.444 174.900 0.029 0.000 0.997 77 G CA 0.321 45.444 45.100 0.039 0.000 0.621 77 G HN 0.590 nan 8.290 nan 0.000 0.534 78 V N 0.609 120.534 119.914 0.018 0.000 2.901 78 V HA 0.365 4.485 4.120 -0.000 0.000 0.307 78 V C 0.882 176.984 176.094 0.013 0.000 1.084 78 V CA 0.522 62.828 62.300 0.010 0.000 1.184 78 V CB 1.569 33.381 31.823 -0.018 0.000 0.941 78 V HN 0.441 nan 8.190 nan 0.000 0.493 79 V N 5.727 125.658 119.914 0.030 0.000 2.709 79 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 79 V C -0.418 175.703 176.094 0.045 0.000 1.062 79 V CA -0.573 61.748 62.300 0.035 0.000 0.901 79 V CB 1.928 33.783 31.823 0.052 0.000 1.003 79 V HN 0.621 nan 8.190 nan 0.000 0.425 80 L N 4.538 125.782 121.223 0.035 0.000 2.386 80 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 80 L C -0.638 176.268 176.870 0.061 0.000 0.993 80 L CA -0.509 54.344 54.840 0.021 0.000 0.819 80 L CB 2.047 44.103 42.059 -0.004 0.000 1.294 80 L HN 0.756 nan 8.230 nan 0.000 0.414 81 H N 1.296 120.232 119.070 -0.223 0.000 2.950 81 H HA 0.736 5.292 4.556 -0.000 0.000 0.307 81 H C -1.944 172.953 175.328 -0.718 0.000 1.403 81 H CA -0.378 55.465 56.048 -0.342 0.000 1.145 81 H CB 2.542 32.158 29.762 -0.243 0.000 1.844 81 H HN 0.774 nan 8.280 nan 0.000 0.515 82 A N 1.893 124.062 122.820 -1.085 0.000 2.593 82 A HA 0.548 4.868 4.320 -0.000 0.000 0.290 82 A C -1.579 175.786 177.584 -0.365 0.000 1.126 82 A CA -0.704 50.947 52.037 -0.644 0.000 0.695 82 A CB 1.519 20.351 19.000 -0.280 0.000 1.290 82 A HN 0.417 nan 8.150 nan 0.000 0.414 83 L N 0.947 122.165 121.223 -0.008 0.000 2.375 83 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 83 L C 0.930 177.742 176.870 -0.098 0.000 1.107 83 L CA -0.373 54.482 54.840 0.024 0.000 0.806 83 L CB 0.943 43.088 42.059 0.144 0.000 1.146 83 L HN 0.876 nan 8.230 nan 0.000 0.447 84 E N 0.776 120.863 120.200 -0.189 0.000 3.072 84 E HA -0.156 4.194 4.350 -0.000 0.000 0.241 84 E C 0.588 177.096 176.600 -0.153 0.000 0.962 84 E CA 0.354 56.578 56.400 -0.293 0.000 0.955 84 E CB 0.493 29.922 29.700 -0.453 0.000 0.899 84 E HN 0.719 nan 8.360 nan 0.000 0.547 85 T N 2.281 116.777 114.554 -0.097 0.000 3.081 85 T HA 0.152 4.502 4.350 -0.000 0.000 0.255 85 T C 0.759 175.452 174.700 -0.012 0.000 1.113 85 T CA -0.108 61.971 62.100 -0.034 0.000 1.082 85 T CB 0.379 69.246 68.868 -0.003 0.000 0.939 85 T HN 0.215 nan 8.240 nan 0.000 0.506 86 I N 2.994 123.563 120.570 -0.002 0.000 2.686 86 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 86 I C -0.750 175.398 176.117 0.051 0.000 1.114 86 I CA -1.282 60.046 61.300 0.046 0.000 1.038 86 I CB 2.110 40.177 38.000 0.111 0.000 1.238 86 I HN 0.223 nan 8.210 nan 0.000 0.420 87 N N 3.650 122.384 118.700 0.057 0.000 2.476 87 N HA 0.172 4.912 4.740 -0.000 0.000 0.287 87 N C 0.409 176.002 175.510 0.138 0.000 1.262 87 N CA -0.588 52.503 53.050 0.068 0.000 0.980 87 N CB 0.234 38.743 38.487 0.036 0.000 1.163 87 N HN 0.598 nan 8.380 nan 0.000 0.592 88 E N -1.829 118.458 120.200 0.145 0.000 2.516 88 E HA -0.068 4.282 4.350 -0.000 0.000 0.199 88 E C -0.054 176.600 176.600 0.089 0.000 1.069 88 E CA 0.793 57.282 56.400 0.148 0.000 0.876 88 E CB -0.196 29.593 29.700 0.149 0.000 0.843 88 E HN 0.602 nan 8.360 nan 0.000 0.530 89 E N -0.107 120.135 120.200 0.070 0.000 2.498 89 E HA 0.171 4.521 4.350 -0.000 0.000 0.203 89 E C 0.818 177.444 176.600 0.043 0.000 1.013 89 E CA 0.510 56.938 56.400 0.047 0.000 0.927 89 E CB 1.111 30.832 29.700 0.035 0.000 1.012 89 E HN 0.391 nan 8.360 nan 0.000 0.482 90 G N 1.080 109.914 108.800 0.057 0.000 2.136 90 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 90 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 90 G C -0.291 174.631 174.900 0.036 0.000 0.989 90 G CA -0.133 44.997 45.100 0.049 0.000 0.682 90 G HN 0.149 nan 8.290 nan 0.000 0.522 91 E N 0.856 121.076 120.200 0.035 0.000 2.200 91 E HA 0.349 4.699 4.350 -0.000 0.000 0.283 91 E C -2.529 174.082 176.600 0.018 0.000 1.015 91 E CA -1.901 54.512 56.400 0.021 0.000 0.819 91 E CB 1.494 31.205 29.700 0.017 0.000 1.081 91 E HN 0.151 nan 8.360 nan 0.000 0.397 92 P HA 0.101 nan 4.420 nan 0.000 0.268 92 P C -0.147 177.151 177.300 -0.002 0.000 1.204 92 P CA 0.180 63.283 63.100 0.004 0.000 0.768 92 P CB 0.434 32.133 31.700 -0.002 0.000 0.842 93 I N 3.630 124.195 120.570 -0.008 0.000 2.257 93 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 93 I C 1.491 177.600 176.117 -0.014 0.000 1.137 93 I CA -0.196 61.095 61.300 -0.015 0.000 1.255 93 I CB 0.115 38.098 38.000 -0.028 0.000 1.485 93 I HN 0.396 nan 8.210 nan 0.000 0.534 94 E N 2.554 122.747 120.200 -0.012 0.000 2.136 94 E HA -0.273 4.077 4.350 -0.000 0.000 0.208 94 E C 1.162 177.753 176.600 -0.016 0.000 1.035 94 E CA 1.688 58.080 56.400 -0.014 0.000 0.838 94 E CB 0.059 29.750 29.700 -0.015 0.000 0.748 94 E HN 0.601 nan 8.360 nan 0.000 0.459 95 D N 0.586 120.976 120.400 -0.018 0.000 2.190 95 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 95 D C 1.141 177.429 176.300 -0.019 0.000 0.992 95 D CA 0.873 54.859 54.000 -0.023 0.000 0.854 95 D CB -0.269 40.517 40.800 -0.024 0.000 0.936 95 D HN 0.162 nan 8.370 nan 0.000 0.462 96 N N -0.099 118.595 118.700 -0.010 0.000 2.268 96 N HA 0.138 4.878 4.740 -0.000 0.000 0.204 96 N C 0.094 175.612 175.510 0.013 0.000 1.124 96 N CA 0.016 53.069 53.050 0.005 0.000 0.838 96 N CB 1.167 39.657 38.487 0.006 0.000 0.994 96 N HN 0.259 nan 8.380 nan 0.000 0.489 97 I N 0.438 121.012 120.570 0.007 0.000 2.441 97 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 97 I C -0.344 175.786 176.117 0.021 0.000 0.994 97 I CA -0.868 60.444 61.300 0.019 0.000 1.144 97 I CB 2.510 40.513 38.000 0.004 0.000 1.314 97 I HN -0.300 nan 8.210 nan 0.000 0.445 98 V N 6.075 126.021 119.914 0.053 0.000 2.667 98 V HA 0.417 4.537 4.120 -0.000 0.000 0.308 98 V C -0.566 175.571 176.094 0.072 0.000 1.048 98 V CA -0.298 62.028 62.300 0.044 0.000 0.928 98 V CB 2.128 33.978 31.823 0.045 0.000 1.004 98 V HN 0.819 nan 8.190 nan 0.000 0.444 99 E N 3.774 123.985 120.200 0.019 0.000 2.176 99 E HA 0.635 4.985 4.350 -0.000 0.000 0.267 99 E C -1.921 174.655 176.600 -0.041 0.000 0.893 99 E CA -0.511 55.898 56.400 0.015 0.000 0.761 99 E CB 2.019 31.706 29.700 -0.022 0.000 1.133 99 E HN 0.481 nan 8.360 nan 0.000 0.409 100 V N 4.971 124.880 119.914 -0.009 0.000 2.447 100 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 100 V C -0.798 175.247 176.094 -0.082 0.000 1.021 100 V CA -0.781 61.395 62.300 -0.207 0.000 0.850 100 V CB 1.524 32.884 31.823 -0.770 0.000 1.005 100 V HN 0.911 nan 8.190 nan 0.000 0.426 101 D N 4.217 124.561 120.400 -0.093 0.000 2.699 101 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 101 D C 1.338 177.622 176.300 -0.027 0.000 1.136 101 D CA 1.624 55.595 54.000 -0.049 0.000 0.668 101 D CB -1.134 39.644 40.800 -0.036 0.000 1.060 101 D HN 1.420 nan 8.370 nan 0.000 0.429 102 G N -0.889 107.889 108.800 -0.036 0.000 2.184 102 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.264 102 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.264 102 G C 0.281 175.142 174.900 -0.065 0.000 0.975 102 G CA 1.068 46.143 45.100 -0.041 0.000 0.642 102 G HN 0.521 nan 8.290 nan 0.000 0.536 103 K N 0.990 121.343 120.400 -0.077 0.000 2.164 103 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 103 K C 0.041 176.447 176.600 -0.323 0.000 0.951 103 K CA -0.577 55.569 56.287 -0.235 0.000 0.844 103 K CB 1.745 34.042 32.500 -0.337 0.000 1.099 103 K HN 0.378 nan 8.250 nan 0.000 0.435 104 E N 1.725 121.693 120.200 -0.387 0.000 2.277 104 E HA 0.333 4.683 4.350 -0.000 0.000 0.274 104 E C -0.941 175.397 176.600 -0.438 0.000 1.022 104 E CA -0.594 55.657 56.400 -0.249 0.000 0.853 104 E CB 0.870 30.490 29.700 -0.135 0.000 1.086 104 E HN 0.370 nan 8.360 nan 0.000 0.397 105 Y N -1.009 119.305 120.300 0.022 0.000 2.597 105 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 105 Y C 0.475 176.400 175.900 0.041 0.000 1.097 105 Y CA -0.875 57.262 58.100 0.061 0.000 1.037 105 Y CB 1.601 40.136 38.460 0.127 0.000 1.305 105 Y HN 0.592 nan 8.280 nan 0.000 0.463 106 A N 0.460 123.407 122.820 0.213 0.000 1.956 106 A HA 0.453 4.773 4.320 -0.000 0.000 0.212 106 A C -0.122 177.521 177.584 0.099 0.000 1.188 106 A CA 0.699 52.797 52.037 0.101 0.000 0.675 106 A CB 0.286 19.307 19.000 0.036 0.000 0.845 106 A HN 0.360 nan 8.150 nan 0.000 0.455 107 V N -0.712 119.282 119.914 0.132 0.000 2.733 107 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 107 V C -1.707 174.452 176.094 0.108 0.000 1.084 107 V CA -0.555 61.798 62.300 0.089 0.000 0.905 107 V CB 1.746 33.583 31.823 0.023 0.000 1.010 107 V HN 0.357 nan 8.190 nan 0.000 0.424 108 Y N 5.904 126.144 120.300 -0.100 0.000 2.326 108 Y HA 0.772 5.322 4.550 0.000 0.000 0.329 108 Y C -1.115 174.710 175.900 -0.126 0.000 0.973 108 Y CA -0.997 56.949 58.100 -0.258 0.000 1.162 108 Y CB 1.489 39.601 38.460 -0.580 0.000 1.147 108 Y HN 0.533 nan 8.280 nan 0.000 0.456 109 I N 6.175 126.554 120.570 -0.318 0.000 2.362 109 I HA 0.507 4.677 4.170 -0.000 0.000 0.289 109 I C 0.843 176.781 176.117 -0.298 0.000 0.994 109 I CA -0.269 60.937 61.300 -0.157 0.000 1.158 109 I CB 1.360 39.307 38.000 -0.088 0.000 1.315 109 I HN 0.811 nan 8.210 nan 0.000 0.451 110 G N 5.611 114.370 108.800 -0.067 0.000 2.468 110 G HA2 0.148 4.108 3.960 -0.000 0.000 0.264 110 G HA3 0.148 4.108 3.960 -0.000 0.000 0.264 110 G C 0.084 175.011 174.900 0.045 0.000 1.460 110 G CA -0.554 44.570 45.100 0.040 0.000 1.060 110 G HN 0.592 nan 8.290 nan 0.000 0.543 111 N N 0.866 119.620 118.700 0.090 0.000 2.508 111 N HA 0.132 4.872 4.740 -0.000 0.000 0.285 111 N C -0.174 175.377 175.510 0.069 0.000 1.144 111 N CA -0.351 52.743 53.050 0.073 0.000 0.978 111 N CB 0.831 39.369 38.487 0.085 0.000 1.180 111 N HN 0.596 nan 8.380 nan 0.000 0.484 112 N N -1.003 117.733 118.700 0.060 0.000 2.735 112 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 112 N C -1.058 174.501 175.510 0.082 0.000 1.083 112 N CA 0.325 53.419 53.050 0.074 0.000 0.703 112 N CB -1.058 37.479 38.487 0.083 0.000 1.005 112 N HN 0.214 nan 8.380 nan 0.000 0.550 113 V N 0.738 120.688 119.914 0.060 0.000 2.483 113 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 113 V C 0.522 176.638 176.094 0.038 0.000 1.035 113 V CA -0.407 61.926 62.300 0.056 0.000 0.896 113 V CB 2.093 33.934 31.823 0.030 0.000 0.986 113 V HN 0.133 nan 8.190 nan 0.000 0.447 114 S N 5.527 121.253 115.700 0.043 0.000 2.438 114 S HA 0.568 5.038 4.470 -0.000 0.000 0.316 114 S C -0.341 174.163 174.600 -0.161 0.000 1.084 114 S CA -0.458 57.736 58.200 -0.010 0.000 1.107 114 S CB 0.590 63.870 63.200 0.133 0.000 0.981 114 S HN 0.520 nan 8.310 nan 0.000 0.466 115 L N 3.515 124.652 121.223 -0.144 0.000 2.360 115 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 115 L C 0.751 177.500 176.870 -0.201 0.000 1.066 115 L CA -0.597 54.143 54.840 -0.167 0.000 0.929 115 L CB 0.211 42.210 42.059 -0.099 0.000 1.306 115 L HN 0.664 nan 8.230 nan 0.000 0.434 116 A N 2.222 124.860 122.820 -0.304 0.000 2.429 116 A HA 0.143 4.463 4.320 -0.000 0.000 0.242 116 A C 0.421 177.919 177.584 -0.143 0.000 1.088 116 A CA -0.342 51.531 52.037 -0.273 0.000 0.784 116 A CB 0.014 18.850 19.000 -0.272 0.000 1.038 116 A HN 0.644 nan 8.150 nan 0.000 0.501 117 H N 0.556 119.622 119.070 -0.006 0.000 3.209 117 H HA -0.095 4.461 4.556 -0.000 0.000 0.297 117 H C 0.587 175.918 175.328 0.005 0.000 0.936 117 H CA 1.614 57.668 56.048 0.011 0.000 1.392 117 H CB -0.074 29.707 29.762 0.033 0.000 1.349 117 H HN 0.826 nan 8.280 nan 0.000 0.568 118 Q N -0.407 119.465 119.800 0.121 0.000 2.324 118 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 118 Q C 0.448 176.484 176.000 0.060 0.000 0.645 118 Q CA 1.105 56.955 55.803 0.078 0.000 1.377 118 Q CB -1.071 27.715 28.738 0.079 0.000 1.486 118 Q HN 0.825 nan 8.270 nan 0.000 0.796 119 S N -0.021 115.701 115.700 0.036 0.000 2.606 119 S HA 0.347 4.817 4.470 -0.000 0.000 0.257 119 S C 0.007 174.649 174.600 0.069 0.000 1.327 119 S CA -0.164 58.059 58.200 0.037 0.000 0.984 119 S CB 1.782 64.962 63.200 -0.032 0.000 0.941 119 S HN 0.342 nan 8.310 nan 0.000 0.576 120 Q N -0.618 119.251 119.800 0.115 0.000 2.353 120 Q HA 0.604 4.944 4.340 -0.000 0.000 0.275 120 Q C -2.381 173.663 176.000 0.074 0.000 1.029 120 Q CA -0.788 55.101 55.803 0.144 0.000 0.848 120 Q CB 2.041 30.954 28.738 0.290 0.000 1.390 120 Q HN 0.645 nan 8.270 nan 0.000 0.401 121 V N 3.391 123.324 119.914 0.033 0.000 2.577 121 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 121 V C -1.049 175.058 176.094 0.022 0.000 1.042 121 V CA -0.685 61.595 62.300 -0.033 0.000 0.872 121 V CB 1.769 33.574 31.823 -0.031 0.000 0.998 121 V HN 0.756 nan 8.190 nan 0.000 0.423 122 H N 2.624 121.649 119.070 -0.075 0.000 2.589 122 H HA 0.576 5.132 4.556 -0.000 0.000 0.351 122 H C 0.194 175.598 175.328 0.127 0.000 1.074 122 H CA 0.021 56.075 56.048 0.010 0.000 1.203 122 H CB 2.188 31.884 29.762 -0.109 0.000 1.558 122 H HN 0.825 nan 8.280 nan 0.000 0.522 123 G N 4.135 112.940 108.800 0.008 0.000 2.544 123 G HA2 0.212 4.172 3.960 -0.000 0.000 0.242 123 G HA3 0.212 4.172 3.960 -0.000 0.000 0.242 123 G C -2.649 172.467 174.900 0.361 0.000 1.247 123 G CA -0.967 44.209 45.100 0.126 0.000 0.840 123 G HN 0.390 nan 8.290 nan 0.000 0.578 124 P HA 0.467 nan 4.420 nan 0.000 0.275 124 P C -0.266 177.075 177.300 0.069 0.000 1.227 124 P CA 0.125 63.276 63.100 0.086 0.000 0.781 124 P CB 1.531 33.247 31.700 0.026 0.000 0.906 125 A N 1.778 124.629 122.820 0.053 0.000 2.597 125 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 125 A C -1.867 175.740 177.584 0.037 0.000 1.057 125 A CA -0.366 51.690 52.037 0.030 0.000 0.674 125 A CB 1.130 20.151 19.000 0.035 0.000 1.278 125 A HN 0.520 nan 8.150 nan 0.000 0.416 126 A N 0.029 122.862 122.820 0.022 0.000 2.517 126 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 126 A C -1.564 176.048 177.584 0.045 0.000 1.050 126 A CA -0.415 51.649 52.037 0.044 0.000 0.694 126 A CB 1.577 20.549 19.000 -0.045 0.000 1.277 126 A HN 1.786 nan 8.150 nan 0.000 0.400 127 V N 2.148 122.127 119.914 0.108 0.000 2.447 127 V HA 0.605 4.725 4.120 -0.000 0.000 0.292 127 V C 0.958 177.120 176.094 0.113 0.000 1.021 127 V CA -0.120 62.224 62.300 0.073 0.000 0.850 127 V CB 1.328 33.177 31.823 0.043 0.000 1.005 127 V HN 1.379 nan 8.190 nan 0.000 0.426 128 G N 2.810 111.654 108.800 0.074 0.000 2.716 128 G HA2 0.247 4.207 3.960 -0.000 0.000 0.251 128 G HA3 0.247 4.207 3.960 -0.000 0.000 0.251 128 G C -0.236 174.721 174.900 0.095 0.000 1.224 128 G CA -0.362 44.787 45.100 0.081 0.000 0.891 128 G HN 0.658 nan 8.290 nan 0.000 0.561 129 D N -0.017 120.441 120.400 0.096 0.000 2.378 129 D HA 0.094 4.734 4.640 -0.000 0.000 0.238 129 D C 0.626 176.977 176.300 0.085 0.000 1.180 129 D CA 0.313 54.368 54.000 0.091 0.000 0.895 129 D CB 0.394 41.245 40.800 0.085 0.000 1.192 129 D HN 0.501 nan 8.370 nan 0.000 0.438 130 D N -0.403 120.052 120.400 0.091 0.000 2.792 130 D HA -0.160 4.480 4.640 -0.000 0.000 0.231 130 D C -0.439 175.933 176.300 0.120 0.000 1.160 130 D CA 0.929 54.990 54.000 0.102 0.000 0.697 130 D CB -1.109 39.746 40.800 0.090 0.000 1.070 130 D HN 0.236 nan 8.370 nan 0.000 0.426 131 T N 0.379 115.006 114.554 0.121 0.000 2.895 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 131 T C -0.270 174.544 174.700 0.191 0.000 1.014 131 T CA -0.534 61.650 62.100 0.140 0.000 1.037 131 T CB 1.437 70.362 68.868 0.096 0.000 1.006 131 T HN 0.111 nan 8.240 nan 0.000 0.468 132 F N 4.437 124.414 119.950 0.046 0.000 2.347 132 F HA 0.489 5.016 4.527 -0.000 0.000 0.366 132 F C -0.719 175.091 175.800 0.017 0.000 1.107 132 F CA -1.265 56.756 58.000 0.034 0.000 1.058 132 F CB 0.415 39.441 39.000 0.042 0.000 1.236 132 F HN 0.293 nan 8.300 nan 0.000 0.456 133 I N 6.436 126.760 120.570 -0.411 0.000 2.260 133 I HA 0.188 4.358 4.170 -0.000 0.000 0.297 133 I C 1.218 176.934 176.117 -0.669 0.000 1.143 133 I CA -0.111 60.973 61.300 -0.360 0.000 1.271 133 I CB -0.254 37.623 38.000 -0.206 0.000 1.461 133 I HN 0.697 nan 8.210 nan 0.000 0.530 134 G N 6.120 114.545 108.800 -0.625 0.000 2.690 134 G HA2 0.179 4.139 3.960 -0.000 0.000 0.239 134 G HA3 0.179 4.139 3.960 -0.000 0.000 0.239 134 G C 0.370 175.167 174.900 -0.172 0.000 1.233 134 G CA -0.657 44.165 45.100 -0.463 0.000 0.847 134 G HN 0.503 nan 8.290 nan 0.000 0.588 135 M N 0.595 120.191 119.600 -0.007 0.000 2.255 135 M HA 0.046 4.526 4.480 -0.000 0.000 0.356 135 M C 1.235 177.570 176.300 0.058 0.000 1.338 135 M CA 1.180 56.524 55.300 0.073 0.000 0.962 135 M CB 0.012 32.709 32.600 0.161 0.000 1.877 135 M HN 0.786 nan 8.290 nan 0.000 0.463 136 Q N -1.212 118.623 119.800 0.059 0.000 2.348 136 Q HA -0.264 4.076 4.340 -0.000 0.000 0.221 136 Q C 0.211 176.256 176.000 0.074 0.000 0.735 136 Q CA 0.675 56.515 55.803 0.062 0.000 1.351 136 Q CB -1.927 26.845 28.738 0.057 0.000 1.640 136 Q HN 0.943 nan 8.270 nan 0.000 0.667 137 A N 0.448 123.303 122.820 0.059 0.000 2.387 137 A HA 0.551 4.871 4.320 -0.000 0.000 0.251 137 A C -0.254 177.447 177.584 0.194 0.000 1.113 137 A CA 0.471 52.562 52.037 0.090 0.000 0.794 137 A CB 0.295 19.309 19.000 0.023 0.000 1.069 137 A HN 0.321 nan 8.150 nan 0.000 0.506 138 F N -0.431 119.531 119.950 0.020 0.000 2.588 138 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 138 F C -1.250 174.592 175.800 0.070 0.000 1.134 138 F CA -0.668 57.357 58.000 0.043 0.000 0.961 138 F CB 1.880 40.906 39.000 0.044 0.000 1.239 138 F HN 0.359 nan 8.300 nan 0.000 0.448 139 V N 6.910 126.472 119.914 -0.587 0.000 2.569 139 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 139 V C -1.559 174.210 176.094 -0.542 0.000 1.044 139 V CA -0.717 61.340 62.300 -0.405 0.000 0.874 139 V CB 1.725 33.447 31.823 -0.168 0.000 1.002 139 V HN 0.616 nan 8.190 nan 0.000 0.424 140 F N 3.926 123.537 119.950 -0.564 0.000 2.608 140 F HA 0.532 5.059 4.527 0.000 0.000 0.309 140 F C 0.352 176.072 175.800 -0.133 0.000 1.103 140 F CA -1.762 56.023 58.000 -0.359 0.000 0.954 140 F CB 1.898 40.655 39.000 -0.406 0.000 1.267 140 F HN 0.566 nan 8.300 nan 0.000 0.444 141 K N 2.355 122.575 120.400 -0.300 0.000 3.003 141 K HA -0.164 4.156 4.320 -0.000 0.000 0.257 141 K C -0.615 175.854 176.600 -0.219 0.000 0.958 141 K CA 1.235 57.281 56.287 -0.402 0.000 0.707 141 K CB -1.224 30.822 32.500 -0.757 0.000 1.279 141 K HN 0.610 nan 8.250 nan 0.000 0.479 142 S N -0.284 115.344 115.700 -0.120 0.000 2.740 142 S HA 0.560 5.030 4.470 -0.000 0.000 0.300 142 S C -0.778 173.788 174.600 -0.055 0.000 1.147 142 S CA -1.066 57.083 58.200 -0.086 0.000 0.871 142 S CB 2.303 65.459 63.200 -0.073 0.000 1.173 142 S HN 0.282 nan 8.310 nan 0.000 0.510 143 K N 1.711 122.082 120.400 -0.047 0.000 2.664 143 K HA 0.486 4.806 4.320 -0.000 0.000 0.234 143 K C -1.772 174.811 176.600 -0.029 0.000 0.980 143 K CA -0.326 55.938 56.287 -0.038 0.000 0.996 143 K CB 0.692 33.164 32.500 -0.047 0.000 1.190 143 K HN 0.390 nan 8.250 nan 0.000 0.479 144 V N 3.454 123.359 119.914 -0.016 0.000 2.488 144 V HA 0.336 4.456 4.120 -0.000 0.000 0.277 144 V C 1.203 177.299 176.094 0.004 0.000 1.046 144 V CA -0.239 62.059 62.300 -0.003 0.000 0.986 144 V CB 1.046 32.873 31.823 0.006 0.000 0.989 144 V HN 0.864 nan 8.190 nan 0.000 0.475 145 G N 4.029 112.831 108.800 0.004 0.000 2.570 145 G HA2 0.187 4.147 3.960 -0.000 0.000 0.276 145 G HA3 0.187 4.147 3.960 -0.000 0.000 0.276 145 G C 0.035 174.952 174.900 0.028 0.000 1.346 145 G CA -0.643 44.461 45.100 0.007 0.000 1.034 145 G HN 0.691 nan 8.290 nan 0.000 0.512 146 N N 0.221 118.938 118.700 0.028 0.000 2.399 146 N HA 0.064 4.804 4.740 -0.000 0.000 0.250 146 N C 0.625 176.170 175.510 0.057 0.000 1.272 146 N CA -0.156 52.921 53.050 0.045 0.000 0.928 146 N CB 0.059 38.568 38.487 0.038 0.000 1.158 146 N HN 0.571 nan 8.380 nan 0.000 0.463 147 N N -1.653 117.090 118.700 0.072 0.000 2.693 147 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 147 N C -0.611 174.960 175.510 0.101 0.000 1.033 147 N CA 0.403 53.504 53.050 0.085 0.000 0.747 147 N CB -1.449 37.079 38.487 0.069 0.000 0.964 147 N HN 0.347 nan 8.380 nan 0.000 0.540 148 C N -0.316 119.049 119.300 0.108 0.000 2.352 148 C HA 0.701 5.161 4.460 -0.000 0.000 0.387 148 C C 1.029 176.131 174.990 0.188 0.000 1.294 148 C CA -0.555 58.540 59.018 0.128 0.000 2.137 148 C CB 1.905 29.700 27.740 0.091 0.000 2.146 148 C HN 0.205 nan 8.230 nan 0.000 0.559 149 V N 1.935 121.985 119.914 0.227 0.000 2.624 149 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 149 V C -0.822 175.410 176.094 0.231 0.000 1.077 149 V CA -0.112 62.356 62.300 0.280 0.000 0.905 149 V CB 1.267 33.297 31.823 0.345 0.000 1.025 149 V HN 0.600 nan 8.190 nan 0.000 0.440 150 L N 4.621 125.941 121.223 0.161 0.000 2.259 150 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 150 L C 0.730 177.631 176.870 0.053 0.000 1.051 150 L CA -0.319 54.578 54.840 0.095 0.000 0.824 150 L CB 0.955 43.039 42.059 0.042 0.000 1.206 150 L HN 0.659 nan 8.230 nan 0.000 0.429 151 E N 4.009 124.214 120.200 0.009 0.000 2.425 151 E HA 0.118 4.468 4.350 -0.000 0.000 0.258 151 E C -2.237 174.359 176.600 -0.007 0.000 1.151 151 E CA -1.795 54.517 56.400 -0.147 0.000 0.958 151 E CB 0.009 29.628 29.700 -0.136 0.000 0.968 151 E HN 0.331 nan 8.360 nan 0.000 0.451 152 P HA -0.160 nan 4.420 nan 0.000 0.261 152 P C -0.135 177.209 177.300 0.073 0.000 1.165 152 P CA 0.734 63.882 63.100 0.080 0.000 0.759 152 P CB 0.382 32.159 31.700 0.129 0.000 0.772 153 R N -0.915 119.626 120.500 0.068 0.000 3.785 153 R HA -0.135 4.205 4.340 -0.000 0.000 0.476 153 R C 0.493 176.840 176.300 0.078 0.000 0.905 153 R CA 1.435 57.577 56.100 0.070 0.000 1.412 153 R CB -2.716 27.624 30.300 0.067 0.000 2.077 153 R HN 0.717 nan 8.270 nan 0.000 0.504 154 S N 0.083 115.829 115.700 0.077 0.000 2.617 154 S HA 0.712 5.182 4.470 -0.000 0.000 0.259 154 S C 0.269 174.934 174.600 0.108 0.000 1.301 154 S CA -0.045 58.206 58.200 0.085 0.000 0.984 154 S CB 2.116 65.364 63.200 0.079 0.000 0.954 154 S HN 0.608 nan 8.310 nan 0.000 0.572 155 A N -0.224 122.666 122.820 0.116 0.000 2.540 155 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 155 A C -0.782 176.875 177.584 0.122 0.000 1.056 155 A CA -0.410 51.730 52.037 0.173 0.000 0.700 155 A CB 1.069 20.222 19.000 0.255 0.000 1.280 155 A HN 1.698 nan 8.150 nan 0.000 0.398 156 A N 2.129 125.001 122.820 0.086 0.000 2.319 156 A HA 0.778 5.098 4.320 -0.000 0.000 0.310 156 A C -0.858 176.745 177.584 0.033 0.000 1.152 156 A CA -0.279 51.781 52.037 0.039 0.000 0.783 156 A CB 0.323 19.323 19.000 0.000 0.000 1.184 156 A HN 0.812 nan 8.150 nan 0.000 0.474 157 I N 2.352 122.950 120.570 0.046 0.000 2.468 157 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 157 I C 1.039 177.124 176.117 -0.054 0.000 1.038 157 I CA -0.157 61.162 61.300 0.032 0.000 1.083 157 I CB 1.778 39.876 38.000 0.163 0.000 1.223 157 I HN 1.050 nan 8.210 nan 0.000 0.443 158 G N 3.893 112.609 108.800 -0.141 0.000 2.198 158 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 158 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 158 G C -0.300 174.548 174.900 -0.087 0.000 1.025 158 G CA 0.420 45.434 45.100 -0.144 0.000 0.769 158 G HN 0.483 nan 8.290 nan 0.000 0.507 159 V N -0.990 118.883 119.914 -0.069 0.000 3.155 159 V HA 0.904 5.024 4.120 -0.000 0.000 0.313 159 V C -0.017 176.048 176.094 -0.049 0.000 1.162 159 V CA 0.007 62.277 62.300 -0.050 0.000 1.048 159 V CB 2.525 34.328 31.823 -0.034 0.000 1.092 159 V HN 0.315 nan 8.190 nan 0.000 0.447 160 T N 3.516 118.045 114.554 -0.042 0.000 2.892 160 T HA 0.507 4.857 4.350 -0.000 0.000 0.311 160 T C -0.616 174.064 174.700 -0.033 0.000 1.033 160 T CA -0.057 62.019 62.100 -0.039 0.000 0.991 160 T CB 0.498 69.342 68.868 -0.040 0.000 0.981 160 T HN 0.308 nan 8.240 nan 0.000 0.457 161 I N 5.931 126.484 120.570 -0.028 0.000 2.496 161 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 161 I C -1.960 174.144 176.117 -0.022 0.000 1.080 161 I CA -2.135 59.151 61.300 -0.024 0.000 1.404 161 I CB 0.190 38.183 38.000 -0.013 0.000 1.403 161 I HN 0.350 nan 8.210 nan 0.000 0.539 162 P HA 0.170 nan 4.420 nan 0.000 0.274 162 P C -0.992 176.301 177.300 -0.011 0.000 1.256 162 P CA -0.523 62.564 63.100 -0.022 0.000 0.795 162 P CB 0.473 32.156 31.700 -0.029 0.000 1.038 163 D N -0.457 119.939 120.400 -0.006 0.000 2.368 163 D HA 0.316 4.956 4.640 -0.000 0.000 0.240 163 D C 1.467 177.775 176.300 0.013 0.000 1.169 163 D CA 1.306 55.311 54.000 0.008 0.000 0.906 163 D CB -0.362 40.443 40.800 0.008 0.000 1.187 163 D HN 0.657 nan 8.370 nan 0.000 0.435 164 G N 0.333 109.153 108.800 0.032 0.000 2.180 164 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 164 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 164 G C 0.394 175.316 174.900 0.037 0.000 0.989 164 G CA 0.284 45.409 45.100 0.041 0.000 0.692 164 G HN 0.317 nan 8.290 nan 0.000 0.526 165 R N -0.742 119.770 120.500 0.021 0.000 2.608 165 R HA 0.758 5.098 4.340 -0.000 0.000 0.255 165 R C 0.026 176.361 176.300 0.060 0.000 1.086 165 R CA -0.692 55.391 56.100 -0.027 0.000 1.125 165 R CB 0.544 30.802 30.300 -0.072 0.000 1.193 165 R HN 0.711 nan 8.270 nan 0.000 0.553 166 Y N -2.377 117.861 120.300 -0.103 0.000 2.513 166 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 166 Y C -0.955 174.910 175.900 -0.058 0.000 1.055 166 Y CA -1.150 56.903 58.100 -0.079 0.000 1.020 166 Y CB 1.115 39.467 38.460 -0.181 0.000 1.301 166 Y HN 0.381 nan 8.280 nan 0.000 0.453 167 I N 4.830 125.502 120.570 0.169 0.000 2.330 167 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 167 I C -2.464 173.781 176.117 0.215 0.000 1.001 167 I CA -2.290 59.064 61.300 0.090 0.000 1.193 167 I CB 1.703 39.742 38.000 0.065 0.000 1.345 167 I HN 0.402 nan 8.210 nan 0.000 0.461 168 P HA 0.000 nan 4.420 nan 0.000 0.267 168 P C -0.278 177.121 177.300 0.165 0.000 1.200 168 P CA -0.211 63.045 63.100 0.260 0.000 0.772 168 P CB 0.549 32.368 31.700 0.199 0.000 0.855 169 A N 2.997 125.916 122.820 0.166 0.000 2.584 169 A HA 0.331 4.651 4.320 -0.000 0.000 0.239 169 A C 1.683 179.327 177.584 0.100 0.000 1.043 169 A CA 0.976 53.087 52.037 0.123 0.000 0.756 169 A CB -1.588 17.496 19.000 0.140 0.000 0.963 169 A HN 0.902 nan 8.150 nan 0.000 0.511 170 G N 1.359 110.209 108.800 0.084 0.000 2.234 170 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 170 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 170 G C 0.465 175.404 174.900 0.064 0.000 0.987 170 G CA 0.531 45.673 45.100 0.069 0.000 0.625 170 G HN 0.957 nan 8.290 nan 0.000 0.532 171 M N 1.713 121.355 119.600 0.069 0.000 2.184 171 M HA 0.428 4.908 4.480 -0.000 0.000 0.351 171 M C 0.047 176.383 176.300 0.060 0.000 1.395 171 M CA 0.071 55.405 55.300 0.057 0.000 1.117 171 M CB 0.902 33.532 32.600 0.050 0.000 1.708 171 M HN -0.044 nan 8.290 nan 0.000 0.468 172 V N 6.953 126.900 119.914 0.055 0.000 2.288 172 V HA 0.189 4.309 4.120 -0.000 0.000 0.266 172 V C -0.110 176.017 176.094 0.055 0.000 1.048 172 V CA -0.643 61.698 62.300 0.069 0.000 0.842 172 V CB 0.726 32.588 31.823 0.066 0.000 1.064 172 V HN 0.580 nan 8.190 nan 0.000 0.472 173 V N 4.986 124.931 119.914 0.051 0.000 2.488 173 V HA 0.317 4.437 4.120 -0.000 0.000 0.277 173 V C 1.120 177.234 176.094 0.033 0.000 1.046 173 V CA 0.458 62.776 62.300 0.029 0.000 0.986 173 V CB 1.198 33.028 31.823 0.012 0.000 0.989 173 V HN 0.996 nan 8.190 nan 0.000 0.475 174 T N -0.994 113.572 114.554 0.020 0.000 3.262 174 T HA 0.257 4.607 4.350 -0.000 0.000 0.300 174 T C 0.178 174.876 174.700 -0.003 0.000 0.959 174 T CA 0.246 62.355 62.100 0.016 0.000 0.936 174 T CB 0.120 69.005 68.868 0.029 0.000 1.169 174 T HN 0.752 nan 8.240 nan 0.000 0.532 175 S N 0.086 115.780 115.700 -0.009 0.000 2.540 175 S HA 0.519 4.989 4.470 -0.000 0.000 0.275 175 S C 0.572 175.159 174.600 -0.022 0.000 1.123 175 S CA -0.640 57.550 58.200 -0.016 0.000 0.907 175 S CB 2.567 65.759 63.200 -0.013 0.000 1.081 175 S HN -0.053 nan 8.310 nan 0.000 0.476 176 Q N 2.529 122.314 119.800 -0.026 0.000 2.124 176 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 176 Q C 2.167 178.151 176.000 -0.028 0.000 0.977 176 Q CA 2.488 58.274 55.803 -0.029 0.000 0.850 176 Q CB -0.914 27.805 28.738 -0.030 0.000 0.901 176 Q HN 1.003 nan 8.270 nan 0.000 0.429 177 A N 0.511 123.316 122.820 -0.025 0.000 1.873 177 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 177 A C 2.062 179.629 177.584 -0.028 0.000 1.193 177 A CA 1.899 53.921 52.037 -0.025 0.000 0.629 177 A CB -0.727 18.261 19.000 -0.020 0.000 0.826 177 A HN 0.389 nan 8.150 nan 0.000 0.447 178 E N -0.397 119.787 120.200 -0.026 0.000 2.047 178 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 178 E C 2.441 179.017 176.600 -0.041 0.000 0.987 178 E CA 1.217 57.598 56.400 -0.030 0.000 0.799 178 E CB -0.621 29.067 29.700 -0.022 0.000 0.752 178 E HN 0.539 nan 8.360 nan 0.000 0.449 179 A N 1.830 124.628 122.820 -0.037 0.000 1.883 179 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 179 A C 1.857 179.410 177.584 -0.052 0.000 1.186 179 A CA 1.987 53.999 52.037 -0.043 0.000 0.624 179 A CB -0.547 18.432 19.000 -0.036 0.000 0.822 179 A HN 0.122 nan 8.150 nan 0.000 0.444 180 D N -0.379 119.994 120.400 -0.045 0.000 2.263 180 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 180 D C 1.397 177.664 176.300 -0.055 0.000 0.971 180 D CA 1.096 55.069 54.000 -0.046 0.000 0.867 180 D CB -0.152 40.626 40.800 -0.037 0.000 0.929 180 D HN 0.534 nan 8.370 nan 0.000 0.492 181 K N 0.071 120.435 120.400 -0.060 0.000 2.417 181 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 181 K C 0.582 177.119 176.600 -0.104 0.000 1.023 181 K CA -0.215 56.030 56.287 -0.070 0.000 1.122 181 K CB 0.594 33.060 32.500 -0.057 0.000 0.850 181 K HN 0.088 nan 8.250 nan 0.000 0.521 182 L N 2.394 123.543 121.223 -0.123 0.000 2.483 182 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 182 L C -2.071 174.642 176.870 -0.262 0.000 1.220 182 L CA -1.715 53.006 54.840 -0.198 0.000 0.833 182 L CB -0.187 41.763 42.059 -0.183 0.000 1.102 182 L HN -0.138 nan 8.230 nan 0.000 0.490 183 P HA 0.092 nan 4.420 nan 0.000 0.272 183 P C -1.082 175.971 177.300 -0.412 0.000 1.230 183 P CA -0.290 62.515 63.100 -0.492 0.000 0.788 183 P CB 0.493 31.649 31.700 -0.907 0.000 0.949 184 E N 0.031 120.119 120.200 -0.186 0.000 2.231 184 E HA 0.268 4.618 4.350 -0.000 0.000 0.277 184 E C -0.627 176.001 176.600 0.048 0.000 0.999 184 E CA -0.946 55.419 56.400 -0.059 0.000 0.827 184 E CB 0.988 30.674 29.700 -0.025 0.000 1.101 184 E HN 0.112 nan 8.360 nan 0.000 0.393 185 V N 3.604 123.570 119.914 0.087 0.000 2.415 185 V HA 0.061 4.181 4.120 -0.000 0.000 0.267 185 V C 0.609 176.757 176.094 0.091 0.000 1.042 185 V CA 0.015 62.375 62.300 0.100 0.000 1.000 185 V CB -0.004 31.906 31.823 0.146 0.000 1.015 185 V HN 0.769 nan 8.190 nan 0.000 0.478 186 T N 0.086 114.707 114.554 0.112 0.000 2.937 186 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 186 T C 0.856 175.603 174.700 0.078 0.000 1.012 186 T CA -0.669 61.483 62.100 0.087 0.000 0.997 186 T CB 1.650 70.570 68.868 0.086 0.000 1.136 186 T HN 0.528 nan 8.240 nan 0.000 0.551 187 D N 0.047 120.478 120.400 0.052 0.000 2.309 187 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 187 D C 0.635 176.970 176.300 0.058 0.000 0.968 187 D CA 1.077 55.103 54.000 0.044 0.000 0.882 187 D CB 0.131 40.977 40.800 0.077 0.000 0.918 187 D HN 0.678 nan 8.370 nan 0.000 0.503 188 D N -0.888 119.553 120.400 0.069 0.000 2.398 188 D HA -0.086 4.554 4.640 -0.000 0.000 0.210 188 D C 0.696 177.039 176.300 0.071 0.000 1.094 188 D CA -0.473 53.562 54.000 0.058 0.000 0.839 188 D CB -0.144 40.690 40.800 0.056 0.000 0.963 188 D HN 0.166 nan 8.370 nan 0.000 0.506 189 Y N 2.703 122.962 120.300 -0.069 0.000 2.511 189 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 189 Y C 1.467 177.271 175.900 -0.159 0.000 1.177 189 Y CA -0.754 57.273 58.100 -0.121 0.000 1.422 189 Y CB 1.200 39.560 38.460 -0.167 0.000 1.271 189 Y HN -0.065 nan 8.280 nan 0.000 0.550 190 A N 5.162 127.623 122.820 -0.598 0.000 1.883 190 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 190 A C 1.367 178.406 177.584 -0.907 0.000 1.186 190 A CA 1.840 53.457 52.037 -0.699 0.000 0.624 190 A CB -1.217 17.376 19.000 -0.677 0.000 0.822 190 A HN 0.874 nan 8.150 nan 0.000 0.444 191 Y N 1.041 120.549 120.300 -1.320 0.000 2.462 191 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 191 Y C 2.467 178.018 175.900 -0.581 0.000 1.195 191 Y CA 0.374 57.956 58.100 -0.864 0.000 1.276 191 Y CB -0.304 37.707 38.460 -0.747 0.000 1.082 191 Y HN 0.472 nan 8.280 nan 0.000 0.514 192 S N -0.911 114.532 115.700 -0.427 0.000 2.420 192 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 192 S C 0.930 175.222 174.600 -0.513 0.000 1.023 192 S CA 1.942 59.944 58.200 -0.330 0.000 0.991 192 S CB -0.523 62.417 63.200 -0.432 0.000 0.792 192 S HN 0.665 nan 8.310 nan 0.000 0.488 193 H N -0.243 118.766 119.070 -0.103 0.000 3.058 193 H HA 0.316 4.872 4.556 -0.000 0.000 0.266 193 H C 1.619 176.878 175.328 -0.116 0.000 1.135 193 H CA 0.418 56.415 56.048 -0.084 0.000 1.174 193 H CB 0.334 30.044 29.762 -0.086 0.000 1.581 193 H HN 0.311 nan 8.280 nan 0.000 0.553 194 T N 0.339 114.820 114.554 -0.123 0.000 2.720 194 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 194 T C 1.922 176.524 174.700 -0.164 0.000 1.037 194 T CA 1.689 63.651 62.100 -0.230 0.000 1.144 194 T CB -0.152 68.418 68.868 -0.496 0.000 0.864 194 T HN 0.332 nan 8.240 nan 0.000 0.444 195 N N 0.986 119.629 118.700 -0.095 0.000 2.058 195 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 195 N C 1.846 177.425 175.510 0.114 0.000 1.037 195 N CA 1.478 54.584 53.050 0.093 0.000 0.848 195 N CB -0.234 38.349 38.487 0.160 0.000 1.021 195 N HN 0.521 nan 8.380 nan 0.000 0.422 196 E N -0.116 120.142 120.200 0.096 0.000 2.086 196 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 196 E C 1.897 178.564 176.600 0.112 0.000 1.012 196 E CA 1.507 57.969 56.400 0.103 0.000 0.812 196 E CB -0.258 29.493 29.700 0.085 0.000 0.743 196 E HN 0.483 nan 8.360 nan 0.000 0.453 197 A N 0.757 123.622 122.820 0.074 0.000 1.855 197 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 197 A C 2.544 180.238 177.584 0.183 0.000 1.191 197 A CA 1.334 53.420 52.037 0.082 0.000 0.613 197 A CB -0.804 18.208 19.000 0.020 0.000 0.829 197 A HN 0.135 nan 8.150 nan 0.000 0.442 198 V N -0.309 119.700 119.914 0.158 0.000 2.287 198 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 198 V C 2.613 178.822 176.094 0.192 0.000 1.053 198 V CA 2.102 64.517 62.300 0.193 0.000 1.027 198 V CB -0.767 31.209 31.823 0.255 0.000 0.646 198 V HN 0.372 nan 8.190 nan 0.000 0.447 199 V N -0.716 119.312 119.914 0.190 0.000 2.252 199 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 199 V C 2.188 178.402 176.094 0.201 0.000 1.056 199 V CA 2.773 65.174 62.300 0.168 0.000 1.022 199 V CB -0.825 31.092 31.823 0.155 0.000 0.641 199 V HN 0.720 nan 8.190 nan 0.000 0.445 200 Y N 0.685 121.050 120.300 0.108 0.000 2.053 200 Y HA -0.303 4.247 4.550 0.000 0.000 0.277 200 Y C 2.398 178.415 175.900 0.196 0.000 1.159 200 Y CA 2.386 60.576 58.100 0.151 0.000 1.125 200 Y CB -0.696 37.817 38.460 0.088 0.000 0.969 200 Y HN 0.029 nan 8.280 nan 0.000 0.492 201 V N 1.741 121.771 119.914 0.194 0.000 2.252 201 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 201 V C 2.268 178.376 176.094 0.022 0.000 1.056 201 V CA 2.425 64.745 62.300 0.034 0.000 1.022 201 V CB -0.852 31.066 31.823 0.157 0.000 0.641 201 V HN 0.556 nan 8.190 nan 0.000 0.445 202 N N -0.148 118.597 118.700 0.076 0.000 2.166 202 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 202 N C 1.801 177.331 175.510 0.032 0.000 1.019 202 N CA 1.547 54.636 53.050 0.064 0.000 0.856 202 N CB -0.195 38.333 38.487 0.068 0.000 0.993 202 N HN 0.346 nan 8.380 nan 0.000 0.426 203 V N 1.037 120.958 119.914 0.011 0.000 2.343 203 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 203 V C 1.702 177.703 176.094 -0.155 0.000 1.051 203 V CA 1.742 64.007 62.300 -0.058 0.000 1.036 203 V CB -0.588 31.199 31.823 -0.061 0.000 0.654 203 V HN 0.302 nan 8.190 nan 0.000 0.451 204 H N -0.956 117.995 119.070 -0.199 0.000 2.462 204 H HA 0.028 4.584 4.556 -0.000 0.000 0.292 204 H C 2.103 177.335 175.328 -0.160 0.000 1.049 204 H CA 1.197 57.109 56.048 -0.226 0.000 1.334 204 H CB -0.074 29.454 29.762 -0.390 0.000 1.404 204 H HN 0.277 nan 8.280 nan 0.000 0.544 205 L N -0.443 120.779 121.223 -0.001 0.000 2.093 205 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 205 L C 2.600 179.493 176.870 0.038 0.000 1.085 205 L CA 0.734 55.584 54.840 0.016 0.000 0.755 205 L CB -0.422 41.721 42.059 0.140 0.000 0.904 205 L HN 0.355 nan 8.230 nan 0.000 0.435 206 A N 1.040 123.870 122.820 0.018 0.000 1.851 206 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 206 A C 2.204 179.762 177.584 -0.043 0.000 1.195 206 A CA 1.973 54.020 52.037 0.018 0.000 0.622 206 A CB -0.669 18.360 19.000 0.050 0.000 0.831 206 A HN 0.601 nan 8.150 nan 0.000 0.444 207 E N -0.516 119.643 120.200 -0.067 0.000 2.077 207 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 207 E C 1.994 178.539 176.600 -0.093 0.000 0.989 207 E CA 1.244 57.602 56.400 -0.070 0.000 0.800 207 E CB -0.876 28.764 29.700 -0.099 0.000 0.746 207 E HN 0.400 nan 8.360 nan 0.000 0.452 208 G N 0.323 109.042 108.800 -0.136 0.000 2.469 208 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 208 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 208 G C 1.065 175.813 174.900 -0.253 0.000 1.150 208 G CA 1.077 46.059 45.100 -0.196 0.000 0.763 208 G HN 0.309 nan 8.290 nan 0.000 0.561 209 Y N 0.823 120.931 120.300 -0.320 0.000 2.497 209 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 209 Y C 2.725 178.432 175.900 -0.322 0.000 1.137 209 Y CA 0.815 58.622 58.100 -0.488 0.000 1.285 209 Y CB 0.170 37.911 38.460 -1.198 0.000 0.991 209 Y HN 0.138 nan 8.280 nan 0.000 0.556 210 K N -0.251 120.123 120.400 -0.043 0.000 2.217 210 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 210 K C 1.491 178.140 176.600 0.083 0.000 1.051 210 K CA 1.203 57.552 56.287 0.103 0.000 0.952 210 K CB 0.132 32.690 32.500 0.096 0.000 0.736 210 K HN 0.307 nan 8.250 nan 0.000 0.453 211 E N -0.027 120.188 120.200 0.026 0.000 2.024 211 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 211 E C 0.709 177.334 176.600 0.042 0.000 0.974 211 E CA 0.876 57.291 56.400 0.024 0.000 0.810 211 E CB -0.034 29.661 29.700 -0.008 0.000 0.775 211 E HN 0.087 nan 8.360 nan 0.000 0.453 212 T N 0.000 114.568 114.554 0.024 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.128 62.100 0.047 0.000 1.349 212 T CB 0.000 68.868 68.868 0.001 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658