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 2eul_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAREVKLTKA GYERLMQQLE RERERLQEAT KILQELMESS DDYDDSGLEA DATA SEQUENCE AKQEKARIEA RIDSLEDILS RAVILEEGSG EVIGLGSVVE LEDPLSGERL DATA SEQUENCE SVQVVSPAEA NVLDTPMKIS DASPMGKALL GHRVGDVLSL DTPKGRREFR DATA SEQUENCE VVAIHG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 3.497 126.320 122.820 0.005 0.000 2.586 2 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 2 A C -0.169 177.419 177.584 0.007 0.000 1.281 2 A CA -0.612 51.428 52.037 0.006 0.000 0.775 2 A CB 0.729 19.733 19.000 0.006 0.000 1.122 2 A HN 0.851 nan 8.150 nan 0.000 0.470 3 R N 1.194 121.700 120.500 0.009 0.000 2.750 3 R HA 0.707 5.047 4.340 -0.000 0.000 0.281 3 R C -1.237 175.071 176.300 0.013 0.000 0.972 3 R CA -0.594 55.513 56.100 0.010 0.000 0.912 3 R CB 1.713 32.019 30.300 0.010 0.000 1.187 3 R HN 0.441 nan 8.270 nan 0.000 0.464 4 E N 1.371 121.580 120.200 0.015 0.000 2.214 4 E HA 0.349 4.699 4.350 -0.000 0.000 0.274 4 E C -1.010 175.604 176.600 0.022 0.000 0.977 4 E CA -1.082 55.329 56.400 0.019 0.000 0.827 4 E CB 2.483 32.193 29.700 0.016 0.000 1.130 4 E HN 0.277 nan 8.360 nan 0.000 0.394 5 V N 3.623 123.555 119.914 0.030 0.000 2.376 5 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 5 V C -0.666 175.454 176.094 0.044 0.000 1.015 5 V CA -0.941 61.379 62.300 0.033 0.000 0.834 5 V CB 1.281 33.124 31.823 0.034 0.000 1.001 5 V HN 0.553 nan 8.190 nan 0.000 0.428 6 K N 5.438 125.860 120.400 0.036 0.000 2.322 6 K HA 0.713 5.033 4.320 -0.000 0.000 0.283 6 K C -0.788 175.844 176.600 0.052 0.000 1.042 6 K CA 0.215 56.525 56.287 0.038 0.000 0.958 6 K CB 0.613 33.129 32.500 0.027 0.000 0.984 6 K HN 0.530 nan 8.250 nan 0.000 0.473 7 L N 1.189 122.451 121.223 0.066 0.000 2.466 7 L HA 0.435 4.775 4.340 -0.000 0.000 0.258 7 L C 0.042 176.958 176.870 0.078 0.000 0.973 7 L CA -1.080 53.812 54.840 0.088 0.000 0.826 7 L CB 2.440 44.587 42.059 0.146 0.000 1.372 7 L HN 0.765 nan 8.230 nan 0.000 0.409 8 T N -2.833 111.767 114.554 0.077 0.000 2.788 8 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 8 T C 0.870 175.619 174.700 0.081 0.000 0.984 8 T CA -0.532 61.603 62.100 0.058 0.000 0.972 8 T CB 1.692 70.589 68.868 0.048 0.000 1.039 8 T HN 0.724 nan 8.240 nan 0.000 0.530 9 K N 0.257 120.689 120.400 0.054 0.000 2.032 9 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 9 K C 2.469 179.137 176.600 0.113 0.000 1.048 9 K CA 1.325 57.653 56.287 0.069 0.000 0.927 9 K CB -0.899 31.618 32.500 0.028 0.000 0.712 9 K HN 0.719 nan 8.250 nan 0.000 0.441 10 A N 0.747 123.614 122.820 0.078 0.000 1.908 10 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 10 A C 2.361 180.002 177.584 0.095 0.000 1.181 10 A CA 2.029 54.112 52.037 0.077 0.000 0.627 10 A CB -1.267 17.765 19.000 0.054 0.000 0.818 10 A HN 0.572 nan 8.150 nan 0.000 0.445 11 G N -2.050 106.813 108.800 0.105 0.000 2.422 11 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 11 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 11 G C 1.553 176.508 174.900 0.093 0.000 1.146 11 G CA 1.228 46.385 45.100 0.096 0.000 0.769 11 G HN 0.586 nan 8.290 nan 0.000 0.547 12 Y N 0.949 121.260 120.300 0.017 0.000 2.163 12 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 12 Y C 2.723 178.629 175.900 0.010 0.000 1.136 12 Y CA 2.106 60.212 58.100 0.010 0.000 1.147 12 Y CB -0.107 38.358 38.460 0.007 0.000 0.987 12 Y HN 0.329 nan 8.280 nan 0.000 0.509 13 E N 0.096 120.394 120.200 0.164 0.000 2.153 13 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 13 E C 2.417 179.012 176.600 -0.008 0.000 0.988 13 E CA 1.060 57.508 56.400 0.081 0.000 0.811 13 E CB -0.183 29.576 29.700 0.098 0.000 0.746 13 E HN 0.451 nan 8.360 nan 0.000 0.466 14 R N 0.264 120.762 120.500 -0.002 0.000 2.075 14 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 14 R C 2.365 178.626 176.300 -0.065 0.000 1.126 14 R CA 1.023 57.113 56.100 -0.016 0.000 0.963 14 R CB -0.139 30.168 30.300 0.011 0.000 0.858 14 R HN 0.231 nan 8.270 nan 0.000 0.435 15 L N 0.110 121.258 121.223 -0.124 0.000 2.093 15 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 15 L C 2.599 179.352 176.870 -0.196 0.000 1.085 15 L CA 0.753 55.492 54.840 -0.169 0.000 0.755 15 L CB -0.273 41.649 42.059 -0.228 0.000 0.904 15 L HN 0.281 nan 8.230 nan 0.000 0.435 16 M N -0.486 118.962 119.600 -0.253 0.000 2.086 16 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 16 M C 2.311 178.554 176.300 -0.095 0.000 1.067 16 M CA 1.802 56.988 55.300 -0.190 0.000 1.116 16 M CB -0.973 31.537 32.600 -0.151 0.000 1.348 16 M HN 0.315 nan 8.290 nan 0.000 0.407 17 Q N 0.140 119.899 119.800 -0.067 0.000 2.061 17 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 17 Q C 2.055 178.030 176.000 -0.041 0.000 0.984 17 Q CA 2.166 57.946 55.803 -0.037 0.000 0.846 17 Q CB -0.137 28.588 28.738 -0.021 0.000 0.902 17 Q HN 0.367 nan 8.270 nan 0.000 0.421 18 Q N 0.110 119.878 119.800 -0.053 0.000 2.135 18 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 18 Q C 1.875 177.843 176.000 -0.053 0.000 0.981 18 Q CA 1.561 57.334 55.803 -0.050 0.000 0.856 18 Q CB -0.445 28.258 28.738 -0.059 0.000 0.902 18 Q HN 0.511 nan 8.270 nan 0.000 0.425 19 L N 0.434 121.617 121.223 -0.067 0.000 2.093 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 19 L C 2.091 178.936 176.870 -0.041 0.000 1.085 19 L CA 2.345 57.150 54.840 -0.059 0.000 0.755 19 L CB -0.814 41.201 42.059 -0.073 0.000 0.904 19 L HN 0.296 nan 8.230 nan 0.000 0.435 20 E N 0.054 120.231 120.200 -0.037 0.000 2.051 20 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 20 E C 2.440 179.027 176.600 -0.021 0.000 0.991 20 E CA 1.716 58.102 56.400 -0.024 0.000 0.799 20 E CB -0.317 29.371 29.700 -0.019 0.000 0.748 20 E HN 0.462 nan 8.360 nan 0.000 0.449 21 R N 0.130 120.616 120.500 -0.022 0.000 2.097 21 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 21 R C 2.227 178.516 176.300 -0.019 0.000 1.135 21 R CA 1.927 58.016 56.100 -0.018 0.000 0.934 21 R CB -0.234 30.054 30.300 -0.019 0.000 0.846 21 R HN 0.181 nan 8.270 nan 0.000 0.431 22 E N 0.196 120.381 120.200 -0.024 0.000 2.153 22 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 22 E C 2.081 178.669 176.600 -0.021 0.000 0.988 22 E CA 0.987 57.373 56.400 -0.024 0.000 0.811 22 E CB -0.066 29.616 29.700 -0.030 0.000 0.746 22 E HN 0.377 nan 8.360 nan 0.000 0.466 23 R N 0.666 121.154 120.500 -0.020 0.000 2.073 23 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 23 R C 2.077 178.369 176.300 -0.013 0.000 1.134 23 R CA 0.837 56.927 56.100 -0.016 0.000 0.952 23 R CB -0.275 30.015 30.300 -0.015 0.000 0.850 23 R HN 0.158 nan 8.270 nan 0.000 0.433 24 E N 0.890 121.082 120.200 -0.012 0.000 2.051 24 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 24 E C 2.044 178.639 176.600 -0.009 0.000 0.991 24 E CA 1.070 57.465 56.400 -0.009 0.000 0.799 24 E CB -0.225 29.470 29.700 -0.008 0.000 0.748 24 E HN 0.311 nan 8.360 nan 0.000 0.449 25 R N 0.254 120.747 120.500 -0.011 0.000 2.152 25 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 25 R C 2.365 178.659 176.300 -0.011 0.000 1.117 25 R CA 0.638 56.731 56.100 -0.011 0.000 0.981 25 R CB -0.287 30.005 30.300 -0.013 0.000 0.870 25 R HN 0.083 nan 8.270 nan 0.000 0.451 26 L N 1.050 122.265 121.223 -0.012 0.000 2.072 26 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 26 L C 2.159 179.023 176.870 -0.010 0.000 1.079 26 L CA 1.697 56.530 54.840 -0.012 0.000 0.752 26 L CB -0.406 41.645 42.059 -0.014 0.000 0.906 26 L HN 0.105 nan 8.230 nan 0.000 0.436 27 Q N -0.413 119.382 119.800 -0.009 0.000 2.002 27 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 27 Q C 2.142 178.138 176.000 -0.006 0.000 0.988 27 Q CA 2.170 57.969 55.803 -0.006 0.000 0.843 27 Q CB -0.216 28.519 28.738 -0.005 0.000 0.908 27 Q HN 0.543 nan 8.270 nan 0.000 0.420 28 E N 0.620 120.817 120.200 -0.005 0.000 2.048 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 28 E C 1.705 178.303 176.600 -0.005 0.000 1.021 28 E CA 1.950 58.347 56.400 -0.004 0.000 0.825 28 E CB -0.424 29.273 29.700 -0.005 0.000 0.756 28 E HN 0.353 nan 8.360 nan 0.000 0.454 29 A N -0.689 122.127 122.820 -0.007 0.000 1.972 29 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 29 A C 2.427 180.007 177.584 -0.007 0.000 1.169 29 A CA 2.100 54.132 52.037 -0.007 0.000 0.635 29 A CB -0.908 18.086 19.000 -0.010 0.000 0.810 29 A HN 0.401 nan 8.150 nan 0.000 0.446 30 T N -0.584 113.966 114.554 -0.007 0.000 2.732 30 T HA -0.099 4.251 4.350 -0.000 0.000 0.261 30 T C 2.009 176.707 174.700 -0.004 0.000 1.040 30 T CA 1.566 63.662 62.100 -0.007 0.000 1.145 30 T CB -0.152 68.712 68.868 -0.007 0.000 0.866 30 T HN 0.591 nan 8.240 nan 0.000 0.427 31 K N 0.688 121.087 120.400 -0.003 0.000 2.097 31 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 31 K C 2.215 178.815 176.600 0.001 0.000 1.049 31 K CA 1.129 57.415 56.287 -0.000 0.000 0.933 31 K CB -0.301 32.199 32.500 -0.000 0.000 0.717 31 K HN 0.309 nan 8.250 nan 0.000 0.442 32 I N 0.854 121.424 120.570 0.000 0.000 2.179 32 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 32 I C 2.234 178.353 176.117 0.003 0.000 1.088 32 I CA 0.623 61.924 61.300 0.002 0.000 1.357 32 I CB -0.232 37.768 38.000 -0.000 0.000 1.051 32 I HN 0.221 nan 8.210 nan 0.000 0.409 33 L N 1.216 122.440 121.223 0.001 0.000 2.201 33 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 33 L C 2.476 179.351 176.870 0.008 0.000 1.105 33 L CA 1.933 56.774 54.840 0.002 0.000 0.775 33 L CB -0.787 41.268 42.059 -0.006 0.000 0.913 33 L HN 0.397 nan 8.230 nan 0.000 0.440 34 Q N -1.055 118.749 119.800 0.007 0.000 2.123 34 Q HA -0.148 4.192 4.340 -0.000 0.000 0.199 34 Q C 1.807 177.816 176.000 0.014 0.000 0.966 34 Q CA 1.905 57.715 55.803 0.011 0.000 0.845 34 Q CB -0.708 28.034 28.738 0.007 0.000 0.907 34 Q HN 0.573 nan 8.270 nan 0.000 0.439 35 E N -0.138 120.069 120.200 0.011 0.000 2.285 35 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 35 E C 1.180 177.790 176.600 0.016 0.000 0.997 35 E CA 0.400 56.807 56.400 0.012 0.000 0.845 35 E CB 0.088 29.793 29.700 0.008 0.000 0.782 35 E HN 0.268 nan 8.360 nan 0.000 0.491 36 L N 0.378 121.611 121.223 0.018 0.000 2.627 36 L HA 0.068 4.408 4.340 -0.000 0.000 0.233 36 L C 1.577 178.469 176.870 0.037 0.000 1.144 36 L CA 0.691 55.545 54.840 0.024 0.000 0.892 36 L CB 0.048 42.119 42.059 0.020 0.000 1.039 36 L HN 0.090 nan 8.230 nan 0.000 0.442 37 M N -1.603 118.019 119.600 0.037 0.000 2.557 37 M HA 0.008 4.488 4.480 -0.000 0.000 0.262 37 M C 1.895 178.221 176.300 0.044 0.000 1.168 37 M CA 0.897 56.229 55.300 0.054 0.000 1.194 37 M CB -0.020 32.609 32.600 0.048 0.000 1.311 37 M HN 0.240 nan 8.290 nan 0.000 0.489 38 E N 0.669 120.886 120.200 0.028 0.000 2.208 38 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 38 E C 1.601 178.210 176.600 0.015 0.000 0.988 38 E CA 1.322 57.734 56.400 0.019 0.000 0.828 38 E CB -0.218 29.490 29.700 0.014 0.000 0.763 38 E HN 0.426 nan 8.360 nan 0.000 0.478 39 S N 2.334 118.044 115.700 0.016 0.000 2.213 39 S HA -0.100 4.370 4.470 -0.000 0.000 0.164 39 S C 1.277 175.884 174.600 0.011 0.000 1.370 39 S CA 0.338 58.545 58.200 0.012 0.000 2.315 39 S CB -0.929 62.279 63.200 0.013 0.000 0.448 39 S HN 0.313 nan 8.310 nan 0.000 0.350 40 S N 1.696 117.405 115.700 0.015 0.000 2.898 40 S HA 0.114 4.584 4.470 -0.000 0.000 0.324 40 S C 0.628 175.237 174.600 0.015 0.000 1.171 40 S CA -0.189 58.017 58.200 0.012 0.000 1.288 40 S CB -0.307 62.903 63.200 0.017 0.000 1.490 40 S HN 0.546 nan 8.310 nan 0.000 0.570 41 D N 2.115 122.514 120.400 -0.002 0.000 2.158 41 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 41 D C 0.227 176.495 176.300 -0.053 0.000 0.995 41 D CA 1.045 55.035 54.000 -0.016 0.000 0.846 41 D CB -0.165 40.613 40.800 -0.036 0.000 0.941 41 D HN 0.635 nan 8.370 nan 0.000 0.456 42 D N -0.065 120.299 120.400 -0.061 0.000 2.356 42 D HA -0.152 4.488 4.640 -0.000 0.000 0.272 42 D C 0.555 176.854 176.300 -0.002 0.000 1.337 42 D CA -0.090 53.853 54.000 -0.095 0.000 0.970 42 D CB -0.234 40.534 40.800 -0.053 0.000 1.092 42 D HN 0.282 nan 8.370 nan 0.000 0.516 43 Y N 1.220 121.520 120.300 -0.001 0.000 2.471 43 Y HA 0.164 4.714 4.550 -0.000 0.000 0.286 43 Y C 0.669 176.568 175.900 -0.002 0.000 1.188 43 Y CA -0.729 57.370 58.100 -0.002 0.000 1.286 43 Y CB -0.789 37.670 38.460 -0.002 0.000 1.072 43 Y HN 0.129 nan 8.280 nan 0.000 0.517 44 D N -0.079 120.468 120.400 0.244 0.000 2.413 44 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 44 D C -0.627 175.728 176.300 0.092 0.000 1.171 44 D CA -0.162 53.942 54.000 0.174 0.000 0.839 44 D CB -0.635 40.234 40.800 0.115 0.000 0.950 44 D HN 0.491 nan 8.370 nan 0.000 0.499 45 D N -0.526 119.927 120.400 0.088 0.000 2.163 45 D HA 0.059 4.699 4.640 -0.000 0.000 0.248 45 D C 1.168 177.494 176.300 0.043 0.000 1.035 45 D CA -0.722 53.309 54.000 0.052 0.000 0.872 45 D CB 1.722 42.548 40.800 0.043 0.000 1.183 45 D HN -0.055 nan 8.370 nan 0.000 0.445 46 S N 1.208 116.925 115.700 0.028 0.000 2.484 46 S HA -0.149 4.321 4.470 -0.000 0.000 0.250 46 S C 1.718 176.328 174.600 0.016 0.000 0.995 46 S CA 0.973 59.185 58.200 0.019 0.000 0.967 46 S CB -0.714 62.494 63.200 0.013 0.000 0.752 46 S HN 0.683 nan 8.310 nan 0.000 0.517 47 G N 1.621 110.433 108.800 0.021 0.000 2.439 47 G HA2 0.082 4.042 3.960 -0.000 0.000 0.212 47 G HA3 0.082 4.042 3.960 -0.000 0.000 0.212 47 G C 1.262 176.171 174.900 0.016 0.000 1.199 47 G CA 0.437 45.547 45.100 0.017 0.000 0.807 47 G HN 0.476 nan 8.290 nan 0.000 0.537 48 L N 0.500 121.740 121.223 0.029 0.000 2.042 48 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 48 L C 2.686 179.554 176.870 -0.004 0.000 1.076 48 L CA 1.672 56.528 54.840 0.026 0.000 0.749 48 L CB -0.186 41.915 42.059 0.070 0.000 0.893 48 L HN 0.149 nan 8.230 nan 0.000 0.432 49 E N 0.187 120.385 120.200 -0.004 0.000 2.268 49 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 49 E C 2.058 178.645 176.600 -0.021 0.000 0.995 49 E CA 1.105 57.489 56.400 -0.027 0.000 0.836 49 E CB -0.191 29.500 29.700 -0.014 0.000 0.763 49 E HN 0.690 nan 8.360 nan 0.000 0.491 50 A N 1.098 123.913 122.820 -0.009 0.000 2.021 50 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 50 A C 2.305 179.883 177.584 -0.011 0.000 1.163 50 A CA 1.053 53.085 52.037 -0.009 0.000 0.676 50 A CB -0.070 18.929 19.000 -0.002 0.000 0.818 50 A HN 0.233 nan 8.150 nan 0.000 0.453 51 A N 0.664 123.478 122.820 -0.010 0.000 1.935 51 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 51 A C 2.008 179.580 177.584 -0.020 0.000 1.178 51 A CA 1.926 53.957 52.037 -0.011 0.000 0.640 51 A CB -0.295 18.702 19.000 -0.005 0.000 0.825 51 A HN 0.487 nan 8.150 nan 0.000 0.447 52 K N 0.451 120.833 120.400 -0.030 0.000 1.985 52 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 52 K C 2.066 178.644 176.600 -0.036 0.000 1.047 52 K CA 2.316 58.577 56.287 -0.043 0.000 0.932 52 K CB -0.738 31.721 32.500 -0.068 0.000 0.716 52 K HN 0.435 nan 8.250 nan 0.000 0.439 53 Q N -0.238 119.542 119.800 -0.033 0.000 2.170 53 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 53 Q C 1.917 177.904 176.000 -0.023 0.000 0.976 53 Q CA 1.871 57.658 55.803 -0.028 0.000 0.858 53 Q CB -0.131 28.593 28.738 -0.024 0.000 0.907 53 Q HN 0.524 nan 8.270 nan 0.000 0.433 54 E N 0.899 121.087 120.200 -0.020 0.000 2.031 54 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 54 E C 1.750 178.339 176.600 -0.018 0.000 0.994 54 E CA 1.698 58.088 56.400 -0.017 0.000 0.800 54 E CB -0.103 29.589 29.700 -0.014 0.000 0.752 54 E HN 0.223 nan 8.360 nan 0.000 0.447 55 K N -0.370 120.018 120.400 -0.020 0.000 2.026 55 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 55 K C 2.101 178.688 176.600 -0.022 0.000 1.048 55 K CA 1.320 57.596 56.287 -0.020 0.000 0.929 55 K CB -0.369 32.119 32.500 -0.020 0.000 0.713 55 K HN 0.199 nan 8.250 nan 0.000 0.439 56 A N 2.034 124.839 122.820 -0.024 0.000 1.892 56 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 56 A C 2.169 179.739 177.584 -0.024 0.000 1.188 56 A CA 1.574 53.596 52.037 -0.025 0.000 0.631 56 A CB -0.698 18.285 19.000 -0.028 0.000 0.822 56 A HN 0.275 nan 8.150 nan 0.000 0.447 57 R N 0.315 120.801 120.500 -0.023 0.000 2.080 57 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 57 R C 1.962 178.247 176.300 -0.024 0.000 1.137 57 R CA 2.169 58.255 56.100 -0.023 0.000 0.943 57 R CB -0.821 29.466 30.300 -0.021 0.000 0.846 57 R HN 0.636 nan 8.270 nan 0.000 0.431 58 I N 0.815 121.371 120.570 -0.023 0.000 2.208 58 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 58 I C 2.148 178.251 176.117 -0.024 0.000 1.097 58 I CA 1.614 62.900 61.300 -0.023 0.000 1.363 58 I CB -0.456 37.532 38.000 -0.020 0.000 1.051 58 I HN 0.243 nan 8.210 nan 0.000 0.413 59 E N 1.297 121.483 120.200 -0.023 0.000 2.085 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 59 E C 2.365 178.951 176.600 -0.024 0.000 0.994 59 E CA 1.476 57.863 56.400 -0.022 0.000 0.801 59 E CB -0.261 29.427 29.700 -0.021 0.000 0.743 59 E HN 0.549 nan 8.360 nan 0.000 0.453 60 A N 1.637 124.441 122.820 -0.025 0.000 1.877 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 60 A C 2.066 179.631 177.584 -0.032 0.000 1.186 60 A CA 1.229 53.250 52.037 -0.027 0.000 0.620 60 A CB -0.363 18.621 19.000 -0.027 0.000 0.822 60 A HN 0.063 nan 8.150 nan 0.000 0.443 61 R N -0.458 120.021 120.500 -0.035 0.000 2.152 61 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 61 R C 1.918 178.193 176.300 -0.041 0.000 1.117 61 R CA 1.434 57.510 56.100 -0.041 0.000 0.981 61 R CB -0.565 29.710 30.300 -0.042 0.000 0.870 61 R HN 0.609 nan 8.270 nan 0.000 0.451 62 I N 1.066 121.615 120.570 -0.035 0.000 2.233 62 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 62 I C 1.612 177.710 176.117 -0.032 0.000 1.093 62 I CA 1.167 62.447 61.300 -0.034 0.000 1.380 62 I CB -0.333 37.650 38.000 -0.028 0.000 1.067 62 I HN 0.011 nan 8.210 nan 0.000 0.413 63 D N 0.870 121.254 120.400 -0.027 0.000 2.117 63 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 63 D C 2.348 178.632 176.300 -0.027 0.000 0.987 63 D CA 1.384 55.370 54.000 -0.024 0.000 0.829 63 D CB -0.353 40.435 40.800 -0.020 0.000 0.961 63 D HN 0.198 nan 8.370 nan 0.000 0.460 64 S N 0.797 116.478 115.700 -0.032 0.000 2.359 64 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 64 S C 2.267 176.843 174.600 -0.040 0.000 1.035 64 S CA 0.660 58.839 58.200 -0.035 0.000 1.018 64 S CB -0.435 62.740 63.200 -0.042 0.000 0.876 64 S HN 0.229 nan 8.310 nan 0.000 0.448 65 L N 1.363 122.557 121.223 -0.049 0.000 2.042 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 65 L C 2.546 179.382 176.870 -0.056 0.000 1.076 65 L CA 1.382 56.186 54.840 -0.061 0.000 0.749 65 L CB -0.614 41.404 42.059 -0.068 0.000 0.893 65 L HN 0.374 nan 8.230 nan 0.000 0.432 66 E N -0.441 119.734 120.200 -0.041 0.000 2.208 66 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 66 E C 1.571 178.163 176.600 -0.013 0.000 0.988 66 E CA 1.146 57.529 56.400 -0.027 0.000 0.828 66 E CB -0.078 29.611 29.700 -0.019 0.000 0.763 66 E HN 0.513 nan 8.360 nan 0.000 0.478 67 D N 1.258 121.648 120.400 -0.016 0.000 2.084 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 67 D C 1.898 178.197 176.300 -0.003 0.000 0.985 67 D CA 1.049 55.044 54.000 -0.008 0.000 0.826 67 D CB -0.020 40.772 40.800 -0.013 0.000 0.978 67 D HN 0.068 nan 8.370 nan 0.000 0.456 68 I N 0.092 120.654 120.570 -0.014 0.000 2.226 68 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 68 I C 2.328 178.453 176.117 0.014 0.000 1.100 68 I CA 0.709 62.004 61.300 -0.008 0.000 1.374 68 I CB -0.276 37.707 38.000 -0.028 0.000 1.057 68 I HN 0.157 nan 8.210 nan 0.000 0.413 69 L N 0.580 121.800 121.223 -0.005 0.000 2.201 69 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 69 L C 2.711 179.654 176.870 0.122 0.000 1.105 69 L CA 1.391 56.256 54.840 0.041 0.000 0.775 69 L CB -0.551 41.469 42.059 -0.065 0.000 0.913 69 L HN 0.348 nan 8.230 nan 0.000 0.440 70 S N 0.671 116.409 115.700 0.063 0.000 2.474 70 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 70 S C 1.651 176.283 174.600 0.054 0.000 0.997 70 S CA 0.634 58.868 58.200 0.057 0.000 0.949 70 S CB -0.288 62.930 63.200 0.030 0.000 0.766 70 S HN 0.626 nan 8.310 nan 0.000 0.517 71 R N 0.656 121.190 120.500 0.056 0.000 2.577 71 R HA 0.649 4.989 4.340 -0.000 0.000 0.344 71 R C 0.333 176.670 176.300 0.061 0.000 1.037 71 R CA 0.057 56.184 56.100 0.046 0.000 1.102 71 R CB -0.038 30.280 30.300 0.030 0.000 1.313 71 R HN 0.256 nan 8.270 nan 0.000 0.561 72 A N 1.105 123.989 122.820 0.107 0.000 2.477 72 A HA 0.400 4.720 4.320 -0.000 0.000 0.246 72 A C -0.057 177.561 177.584 0.057 0.000 1.078 72 A CA -0.112 52.008 52.037 0.138 0.000 0.770 72 A CB 0.567 19.770 19.000 0.339 0.000 1.011 72 A HN 0.167 nan 8.150 nan 0.000 0.494 73 V N 5.218 125.157 119.914 0.041 0.000 2.357 73 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 73 V C -0.068 176.025 176.094 -0.002 0.000 1.015 73 V CA -0.215 62.088 62.300 0.004 0.000 0.827 73 V CB 0.989 32.817 31.823 0.009 0.000 1.018 73 V HN 0.760 nan 8.190 nan 0.000 0.432 74 I N 5.661 126.205 120.570 -0.043 0.000 2.517 74 I HA 0.142 4.312 4.170 -0.000 0.000 0.285 74 I C 0.169 176.273 176.117 -0.021 0.000 1.106 74 I CA 0.208 61.484 61.300 -0.041 0.000 1.402 74 I CB 0.542 38.481 38.000 -0.103 0.000 1.399 74 I HN 0.414 nan 8.210 nan 0.000 0.535 75 L N 6.643 127.865 121.223 -0.002 0.000 2.418 75 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 75 L C 0.938 177.806 176.870 -0.005 0.000 1.143 75 L CA -0.737 54.103 54.840 0.000 0.000 0.809 75 L CB 0.321 42.386 42.059 0.010 0.000 1.124 75 L HN 0.597 nan 8.230 nan 0.000 0.456 76 E N 1.751 121.947 120.200 -0.005 0.000 2.418 76 E HA -0.036 4.314 4.350 -0.000 0.000 0.261 76 E C 0.009 176.606 176.600 -0.005 0.000 1.070 76 E CA -0.129 56.267 56.400 -0.007 0.000 0.931 76 E CB 0.777 30.473 29.700 -0.006 0.000 0.954 76 E HN 0.619 nan 8.360 nan 0.000 0.439 77 E N 2.265 122.461 120.200 -0.007 0.000 2.000 77 E HA -0.105 4.245 4.350 -0.000 0.000 0.199 77 E C 1.099 177.694 176.600 -0.009 0.000 1.011 77 E CA 1.384 57.779 56.400 -0.008 0.000 0.836 77 E CB -0.378 29.316 29.700 -0.010 0.000 0.778 77 E HN 0.730 nan 8.360 nan 0.000 0.462 78 G N 1.357 110.151 108.800 -0.009 0.000 2.916 78 G HA2 0.178 4.138 3.960 -0.000 0.000 0.280 78 G HA3 0.178 4.138 3.960 -0.000 0.000 0.280 78 G C -0.536 174.361 174.900 -0.005 0.000 0.758 78 G CA -0.055 45.040 45.100 -0.009 0.000 1.993 78 G HN 0.023 nan 8.290 nan 0.000 0.564 79 S N 0.749 116.447 115.700 -0.003 0.000 2.634 79 S HA 0.839 5.309 4.470 -0.000 0.000 0.296 79 S C 0.773 175.374 174.600 0.002 0.000 1.104 79 S CA 0.672 58.872 58.200 0.000 0.000 0.920 79 S CB 1.070 64.271 63.200 0.002 0.000 1.111 79 S HN 1.874 nan 8.310 nan 0.000 0.493 80 G N 2.346 111.149 108.800 0.005 0.000 2.707 80 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.279 80 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.279 80 G C -0.587 174.317 174.900 0.006 0.000 1.345 80 G CA 0.021 45.125 45.100 0.006 0.000 0.912 80 G HN 0.765 nan 8.290 nan 0.000 0.563 81 E N -1.389 118.815 120.200 0.007 0.000 2.322 81 E HA 0.614 4.964 4.350 -0.000 0.000 0.257 81 E C 0.517 177.122 176.600 0.008 0.000 1.155 81 E CA -0.525 55.880 56.400 0.008 0.000 0.936 81 E CB 1.403 31.109 29.700 0.010 0.000 1.130 81 E HN 0.550 nan 8.360 nan 0.000 0.465 82 V N 1.317 121.237 119.914 0.009 0.000 2.769 82 V HA 0.390 4.510 4.120 -0.000 0.000 0.312 82 V C 0.392 176.498 176.094 0.020 0.000 1.058 82 V CA -0.793 61.515 62.300 0.013 0.000 0.952 82 V CB 1.550 33.376 31.823 0.003 0.000 1.019 82 V HN 0.458 nan 8.190 nan 0.000 0.445 83 I N 2.749 123.340 120.570 0.034 0.000 2.416 83 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 83 I C 0.864 176.998 176.117 0.028 0.000 1.051 83 I CA 0.628 61.947 61.300 0.031 0.000 1.375 83 I CB 0.788 38.813 38.000 0.041 0.000 1.407 83 I HN 0.805 nan 8.210 nan 0.000 0.516 84 G N 5.732 114.543 108.800 0.018 0.000 3.022 84 G HA2 0.601 4.561 3.960 -0.000 0.000 0.284 84 G HA3 0.601 4.561 3.960 -0.000 0.000 0.284 84 G C -0.812 174.094 174.900 0.010 0.000 1.375 84 G CA -1.004 44.105 45.100 0.015 0.000 0.902 84 G HN 0.370 nan 8.290 nan 0.000 0.538 85 L N 0.720 121.947 121.223 0.008 0.000 2.525 85 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 85 L C 1.736 178.610 176.870 0.007 0.000 1.218 85 L CA 1.622 56.466 54.840 0.006 0.000 0.878 85 L CB 0.685 42.746 42.059 0.004 0.000 1.127 85 L HN 1.245 nan 8.230 nan 0.000 0.492 86 G N 2.039 110.842 108.800 0.006 0.000 2.234 86 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 86 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 86 G C 0.433 175.340 174.900 0.013 0.000 0.987 86 G CA 0.239 45.344 45.100 0.008 0.000 0.625 86 G HN 0.554 nan 8.290 nan 0.000 0.532 87 S N 0.056 115.763 115.700 0.012 0.000 2.549 87 S HA 0.483 4.953 4.470 -0.000 0.000 0.279 87 S C 0.559 175.167 174.600 0.014 0.000 1.321 87 S CA -0.131 58.078 58.200 0.015 0.000 1.054 87 S CB 1.787 64.993 63.200 0.011 0.000 0.899 87 S HN 0.702 nan 8.310 nan 0.000 0.497 88 V N 4.663 124.593 119.914 0.027 0.000 2.407 88 V HA 0.437 4.557 4.120 -0.000 0.000 0.278 88 V C -0.167 175.930 176.094 0.005 0.000 1.037 88 V CA -0.526 61.794 62.300 0.033 0.000 0.900 88 V CB 1.202 33.075 31.823 0.084 0.000 0.983 88 V HN 0.635 nan 8.190 nan 0.000 0.459 89 V N 3.641 123.547 119.914 -0.013 0.000 2.588 89 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 89 V C -0.391 175.680 176.094 -0.039 0.000 1.042 89 V CA -0.771 61.503 62.300 -0.043 0.000 0.877 89 V CB 1.928 33.728 31.823 -0.038 0.000 0.996 89 V HN 0.914 nan 8.190 nan 0.000 0.425 90 E N 3.695 123.854 120.200 -0.067 0.000 2.174 90 E HA 0.686 5.036 4.350 -0.000 0.000 0.282 90 E C -1.307 175.296 176.600 0.005 0.000 0.992 90 E CA -0.250 56.133 56.400 -0.027 0.000 0.803 90 E CB 1.138 30.802 29.700 -0.059 0.000 1.090 90 E HN 0.615 nan 8.360 nan 0.000 0.396 91 L N 3.144 124.400 121.223 0.056 0.000 2.346 91 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 91 L C -0.160 176.824 176.870 0.190 0.000 1.007 91 L CA -0.855 54.069 54.840 0.140 0.000 0.818 91 L CB 1.901 44.065 42.059 0.176 0.000 1.284 91 L HN 0.521 nan 8.230 nan 0.000 0.424 92 E N 1.294 121.586 120.200 0.153 0.000 2.222 92 E HA 0.185 4.535 4.350 -0.000 0.000 0.267 92 E C -1.583 174.984 176.600 -0.056 0.000 0.884 92 E CA -0.711 55.725 56.400 0.060 0.000 0.764 92 E CB 2.204 31.915 29.700 0.020 0.000 1.169 92 E HN 0.653 nan 8.360 nan 0.000 0.413 93 D N 5.798 126.081 120.400 -0.196 0.000 2.468 93 D HA 0.205 4.845 4.640 -0.000 0.000 0.218 93 D C -1.849 174.310 176.300 -0.234 0.000 1.155 93 D CA -2.157 51.579 54.000 -0.441 0.000 0.924 93 D CB 1.351 41.819 40.800 -0.554 0.000 1.029 93 D HN 0.207 nan 8.370 nan 0.000 0.515 94 P HA -0.295 nan 4.420 nan 0.000 0.226 94 P C 1.230 178.469 177.300 -0.102 0.000 1.154 94 P CA 1.433 64.465 63.100 -0.114 0.000 0.918 94 P CB 0.150 31.785 31.700 -0.107 0.000 0.790 95 L N -1.155 119.993 121.223 -0.125 0.000 1.961 95 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 95 L C 2.537 179.358 176.870 -0.082 0.000 1.075 95 L CA 2.340 57.122 54.840 -0.096 0.000 0.749 95 L CB -1.588 40.410 42.059 -0.101 0.000 0.890 95 L HN 0.082 nan 8.230 nan 0.000 0.433 96 S N -0.199 115.443 115.700 -0.097 0.000 2.522 96 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 96 S C 1.595 176.161 174.600 -0.058 0.000 0.986 96 S CA 0.479 58.637 58.200 -0.071 0.000 0.929 96 S CB -0.140 63.017 63.200 -0.072 0.000 0.769 96 S HN 0.662 nan 8.310 nan 0.000 0.529 97 G N 0.779 109.537 108.800 -0.070 0.000 2.168 97 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 97 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 97 G C -0.138 174.744 174.900 -0.030 0.000 0.997 97 G CA 0.450 45.523 45.100 -0.045 0.000 0.708 97 G HN 0.787 nan 8.290 nan 0.000 0.520 98 E N -0.028 120.145 120.200 -0.044 0.000 2.376 98 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 98 E C 0.673 177.295 176.600 0.038 0.000 1.009 98 E CA -0.399 55.998 56.400 -0.004 0.000 0.902 98 E CB 0.391 30.087 29.700 -0.007 0.000 0.972 98 E HN 0.434 nan 8.360 nan 0.000 0.439 99 R N 3.741 124.276 120.500 0.059 0.000 2.474 99 R HA 0.623 4.963 4.340 -0.000 0.000 0.295 99 R C -1.644 174.719 176.300 0.106 0.000 0.980 99 R CA -0.797 55.352 56.100 0.081 0.000 0.934 99 R CB 0.658 30.992 30.300 0.057 0.000 1.101 99 R HN 0.505 nan 8.270 nan 0.000 0.469 100 L N 2.033 123.328 121.223 0.120 0.000 2.493 100 L HA 0.549 4.889 4.340 -0.000 0.000 0.265 100 L C -1.462 175.433 176.870 0.042 0.000 0.954 100 L CA 0.062 54.954 54.840 0.086 0.000 0.844 100 L CB 2.344 44.469 42.059 0.110 0.000 1.302 100 L HN 0.685 nan 8.230 nan 0.000 0.405 101 S N 3.431 119.144 115.700 0.023 0.000 2.502 101 S HA 0.951 5.421 4.470 -0.000 0.000 0.304 101 S C -1.398 173.198 174.600 -0.006 0.000 1.097 101 S CA -0.359 57.851 58.200 0.017 0.000 1.045 101 S CB 1.292 64.517 63.200 0.042 0.000 1.019 101 S HN 0.563 nan 8.310 nan 0.000 0.481 102 V N 4.107 124.010 119.914 -0.018 0.000 3.147 102 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 102 V C -1.083 175.000 176.094 -0.018 0.000 1.209 102 V CA -0.680 61.602 62.300 -0.030 0.000 1.023 102 V CB 2.354 34.138 31.823 -0.065 0.000 1.059 102 V HN 0.893 nan 8.190 nan 0.000 0.435 103 Q N 2.079 121.870 119.800 -0.016 0.000 2.330 103 Q HA 0.643 4.983 4.340 -0.000 0.000 0.269 103 Q C -1.774 174.218 176.000 -0.014 0.000 1.022 103 Q CA -0.528 55.270 55.803 -0.008 0.000 0.796 103 Q CB 2.172 30.911 28.738 0.002 0.000 1.271 103 Q HN 0.570 nan 8.270 nan 0.000 0.450 104 V N 5.168 125.075 119.914 -0.011 0.000 2.427 104 V HA 0.365 4.485 4.120 -0.000 0.000 0.268 104 V C 0.376 176.467 176.094 -0.006 0.000 1.046 104 V CA -0.112 62.181 62.300 -0.012 0.000 0.970 104 V CB 0.395 32.213 31.823 -0.009 0.000 1.001 104 V HN 0.639 nan 8.190 nan 0.000 0.476 105 V N 1.886 121.796 119.914 -0.007 0.000 3.076 105 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 105 V C -0.023 176.068 176.094 -0.005 0.000 1.346 105 V CA -0.814 61.484 62.300 -0.004 0.000 1.056 105 V CB 1.722 33.543 31.823 -0.003 0.000 1.093 105 V HN 0.638 nan 8.190 nan 0.000 0.468 106 S N 0.235 115.933 115.700 -0.003 0.000 2.585 106 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 106 S C -1.416 173.181 174.600 -0.005 0.000 1.339 106 S CA -0.281 57.917 58.200 -0.003 0.000 1.028 106 S CB 0.869 64.068 63.200 -0.002 0.000 0.906 106 S HN 0.727 nan 8.310 nan 0.000 0.528 107 P HA -0.152 nan 4.420 nan 0.000 0.218 107 P C 0.914 178.211 177.300 -0.006 0.000 1.154 107 P CA 1.996 65.092 63.100 -0.006 0.000 0.872 107 P CB -0.008 31.689 31.700 -0.005 0.000 0.790 108 A N -1.035 121.782 122.820 -0.004 0.000 2.208 108 A HA -0.076 4.244 4.320 -0.000 0.000 0.209 108 A C 1.761 179.343 177.584 -0.004 0.000 1.161 108 A CA 0.913 52.948 52.037 -0.004 0.000 0.782 108 A CB -0.726 18.273 19.000 -0.003 0.000 0.816 108 A HN 0.221 nan 8.150 nan 0.000 0.477 109 E N 0.017 120.214 120.200 -0.004 0.000 2.452 109 E HA 0.276 4.626 4.350 -0.000 0.000 0.197 109 E C 0.712 177.309 176.600 -0.005 0.000 1.022 109 E CA 0.114 56.511 56.400 -0.004 0.000 0.890 109 E CB 0.146 29.845 29.700 -0.003 0.000 0.918 109 E HN 0.527 nan 8.360 nan 0.000 0.496 110 A N 2.489 125.305 122.820 -0.007 0.000 2.561 110 A HA 0.017 4.337 4.320 -0.000 0.000 0.251 110 A C 0.067 177.646 177.584 -0.008 0.000 1.062 110 A CA 0.406 52.438 52.037 -0.009 0.000 0.761 110 A CB -0.035 18.958 19.000 -0.011 0.000 0.986 110 A HN 0.143 nan 8.150 nan 0.000 0.510 111 N N 2.623 121.318 118.700 -0.009 0.000 2.542 111 N HA 0.163 4.903 4.740 -0.000 0.000 0.288 111 N C 0.346 175.851 175.510 -0.008 0.000 1.115 111 N CA -0.021 53.024 53.050 -0.007 0.000 0.924 111 N CB 1.969 40.453 38.487 -0.005 0.000 1.526 111 N HN 0.465 nan 8.380 nan 0.000 0.515 112 V N 2.003 121.912 119.914 -0.009 0.000 3.078 112 V HA -0.013 4.107 4.120 -0.000 0.000 0.265 112 V C 1.789 177.879 176.094 -0.006 0.000 1.122 112 V CA 1.010 63.304 62.300 -0.009 0.000 1.141 112 V CB -0.569 31.248 31.823 -0.010 0.000 0.735 112 V HN 0.558 nan 8.190 nan 0.000 0.498 113 L N -0.148 121.072 121.223 -0.005 0.000 2.446 113 L HA 0.228 4.568 4.340 -0.000 0.000 0.219 113 L C 0.733 177.602 176.870 -0.002 0.000 1.116 113 L CA 0.137 54.975 54.840 -0.003 0.000 0.844 113 L CB -0.328 41.730 42.059 -0.002 0.000 0.970 113 L HN 0.327 nan 8.230 nan 0.000 0.457 114 D N -0.197 120.202 120.400 -0.002 0.000 2.378 114 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 114 D C 1.456 177.756 176.300 0.000 0.000 1.180 114 D CA 0.516 54.516 54.000 -0.001 0.000 0.895 114 D CB 0.665 41.465 40.800 -0.001 0.000 1.192 114 D HN 0.074 nan 8.370 nan 0.000 0.438 115 T N -0.985 113.570 114.554 0.002 0.000 2.393 115 T HA -0.087 4.263 4.350 -0.000 0.000 0.231 115 T C -1.690 173.014 174.700 0.006 0.000 1.377 115 T CA 0.275 62.378 62.100 0.004 0.000 1.375 115 T CB -1.551 67.320 68.868 0.005 0.000 0.887 115 T HN 0.228 nan 8.240 nan 0.000 0.386 116 P HA 0.317 nan 4.420 nan 0.000 0.275 116 P C -0.149 177.152 177.300 0.002 0.000 1.276 116 P CA -0.157 62.949 63.100 0.010 0.000 0.782 116 P CB -0.089 31.623 31.700 0.021 0.000 0.851 117 M N 2.408 122.006 119.600 -0.004 0.000 2.219 117 M HA -0.098 4.382 4.480 -0.000 0.000 0.340 117 M C 0.652 176.944 176.300 -0.013 0.000 1.135 117 M CA 1.177 56.471 55.300 -0.010 0.000 0.976 117 M CB -0.112 32.478 32.600 -0.016 0.000 1.713 117 M HN 0.184 nan 8.290 nan 0.000 0.457 118 K N 3.636 124.029 120.400 -0.012 0.000 2.253 118 K HA 0.465 4.785 4.320 -0.000 0.000 0.277 118 K C -0.885 175.704 176.600 -0.018 0.000 1.053 118 K CA -0.516 55.763 56.287 -0.012 0.000 0.892 118 K CB 0.967 33.463 32.500 -0.007 0.000 1.102 118 K HN 0.430 nan 8.250 nan 0.000 0.469 119 I N 1.672 122.228 120.570 -0.023 0.000 2.392 119 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 119 I C 0.936 177.040 176.117 -0.022 0.000 0.985 119 I CA -0.555 60.728 61.300 -0.028 0.000 1.221 119 I CB 1.284 39.259 38.000 -0.042 0.000 1.366 119 I HN 0.561 nan 8.210 nan 0.000 0.467 120 S N 2.999 118.687 115.700 -0.020 0.000 2.558 120 S HA -0.096 4.374 4.470 -0.000 0.000 0.287 120 S C 1.126 175.717 174.600 -0.016 0.000 1.321 120 S CA 0.077 58.267 58.200 -0.016 0.000 1.048 120 S CB 0.318 63.509 63.200 -0.015 0.000 0.844 120 S HN 0.675 nan 8.310 nan 0.000 0.512 121 D N 2.758 123.152 120.400 -0.010 0.000 2.149 121 D HA 0.034 4.674 4.640 -0.000 0.000 0.201 121 D C 1.267 177.562 176.300 -0.008 0.000 0.972 121 D CA 1.374 55.370 54.000 -0.008 0.000 0.835 121 D CB -0.217 40.581 40.800 -0.004 0.000 0.966 121 D HN 0.607 nan 8.370 nan 0.000 0.476 122 A N 0.166 122.981 122.820 -0.008 0.000 2.577 122 A HA 0.358 4.678 4.320 -0.000 0.000 0.280 122 A C 0.654 178.232 177.584 -0.011 0.000 1.331 122 A CA -0.060 51.972 52.037 -0.007 0.000 0.935 122 A CB -0.381 18.616 19.000 -0.005 0.000 1.082 122 A HN 0.198 nan 8.150 nan 0.000 0.525 123 S N -0.996 114.694 115.700 -0.016 0.000 2.672 123 S HA 0.536 5.006 4.470 -0.000 0.000 0.276 123 S C -1.794 172.791 174.600 -0.026 0.000 1.207 123 S CA -1.053 57.134 58.200 -0.022 0.000 1.002 123 S CB 1.360 64.544 63.200 -0.027 0.000 0.998 123 S HN 0.014 nan 8.310 nan 0.000 0.542 124 P HA -0.186 nan 4.420 nan 0.000 0.213 124 P C 1.782 179.053 177.300 -0.049 0.000 1.176 124 P CA 1.500 64.580 63.100 -0.033 0.000 0.919 124 P CB -0.089 31.592 31.700 -0.032 0.000 0.791 125 M N -0.900 118.660 119.600 -0.067 0.000 2.149 125 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 125 M C 1.935 178.184 176.300 -0.085 0.000 1.064 125 M CA 2.447 57.687 55.300 -0.099 0.000 1.102 125 M CB -0.947 31.579 32.600 -0.124 0.000 1.369 125 M HN -0.086 nan 8.290 nan 0.000 0.408 126 G N 0.759 109.524 108.800 -0.059 0.000 2.421 126 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 126 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 126 G C 1.520 176.402 174.900 -0.030 0.000 1.171 126 G CA 1.054 46.129 45.100 -0.042 0.000 0.775 126 G HN 0.429 nan 8.290 nan 0.000 0.543 127 K N 1.529 121.915 120.400 -0.024 0.000 1.987 127 K HA -0.096 4.224 4.320 -0.000 0.000 0.216 127 K C 2.713 179.309 176.600 -0.007 0.000 1.051 127 K CA 1.895 58.178 56.287 -0.007 0.000 0.942 127 K CB -1.034 31.463 32.500 -0.005 0.000 0.722 127 K HN 0.166 nan 8.250 nan 0.000 0.444 128 A N 1.683 124.478 122.820 -0.042 0.000 1.940 128 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 128 A C 2.563 180.038 177.584 -0.182 0.000 1.190 128 A CA 2.060 54.043 52.037 -0.090 0.000 0.647 128 A CB -0.728 18.202 19.000 -0.117 0.000 0.821 128 A HN 0.414 nan 8.150 nan 0.000 0.457 129 L N -1.418 119.721 121.223 -0.139 0.000 2.044 129 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 129 L C 1.011 177.916 176.870 0.059 0.000 1.075 129 L CA -0.138 54.626 54.840 -0.128 0.000 0.747 129 L CB -0.427 41.577 42.059 -0.092 0.000 0.903 129 L HN 0.424 nan 8.230 nan 0.000 0.435 130 L N 1.104 122.365 121.223 0.063 0.000 2.653 130 L HA 0.045 4.385 4.340 -0.000 0.000 0.288 130 L C 1.075 178.042 176.870 0.161 0.000 1.243 130 L CA 1.451 56.343 54.840 0.087 0.000 0.906 130 L CB 0.184 42.272 42.059 0.048 0.000 1.154 130 L HN 0.422 nan 8.230 nan 0.000 0.498 131 G N 2.240 111.102 108.800 0.104 0.000 2.175 131 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 131 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 131 G C 0.493 175.377 174.900 -0.026 0.000 0.982 131 G CA 0.261 45.383 45.100 0.038 0.000 0.641 131 G HN 0.824 nan 8.290 nan 0.000 0.527 132 H N 0.028 119.097 119.070 -0.002 0.000 2.517 132 H HA 0.724 5.280 4.556 -0.000 0.000 0.346 132 H C 0.697 176.024 175.328 -0.001 0.000 1.222 132 H CA -0.148 55.901 56.048 0.001 0.000 1.314 132 H CB 1.153 30.918 29.762 0.004 0.000 1.609 132 H HN 0.333 nan 8.280 nan 0.000 0.571 133 R N -0.306 120.261 120.500 0.112 0.000 2.885 133 R HA 0.336 4.676 4.340 -0.000 0.000 0.260 133 R C -0.885 175.449 176.300 0.057 0.000 1.107 133 R CA -1.084 55.050 56.100 0.057 0.000 0.978 133 R CB 1.250 31.563 30.300 0.023 0.000 1.227 133 R HN 0.196 nan 8.270 nan 0.000 0.473 134 V N 1.500 121.431 119.914 0.029 0.000 2.694 134 V HA 0.110 4.230 4.120 -0.000 0.000 0.306 134 V C 1.341 177.457 176.094 0.036 0.000 1.054 134 V CA 2.305 64.618 62.300 0.022 0.000 1.161 134 V CB 0.571 32.398 31.823 0.006 0.000 0.916 134 V HN 1.108 nan 8.190 nan 0.000 0.490 135 G N 3.680 112.506 108.800 0.043 0.000 2.349 135 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.213 135 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.213 135 G C 0.114 175.058 174.900 0.074 0.000 1.044 135 G CA 0.050 45.182 45.100 0.054 0.000 0.633 135 G HN 0.638 nan 8.290 nan 0.000 0.506 136 D N 0.545 121.001 120.400 0.094 0.000 2.378 136 D HA 0.440 5.080 4.640 -0.000 0.000 0.238 136 D C 0.266 176.632 176.300 0.110 0.000 1.180 136 D CA 0.659 54.742 54.000 0.139 0.000 0.895 136 D CB 1.701 42.662 40.800 0.268 0.000 1.192 136 D HN 0.288 nan 8.370 nan 0.000 0.438 137 V N 2.357 122.335 119.914 0.106 0.000 2.531 137 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 137 V C 0.053 176.175 176.094 0.045 0.000 1.034 137 V CA -0.703 61.636 62.300 0.065 0.000 0.865 137 V CB 1.835 33.684 31.823 0.042 0.000 0.995 137 V HN 0.295 nan 8.190 nan 0.000 0.424 138 L N 2.680 123.918 121.223 0.026 0.000 2.346 138 L HA 0.580 4.920 4.340 -0.000 0.000 0.274 138 L C 0.152 177.061 176.870 0.064 0.000 1.007 138 L CA -0.360 54.466 54.840 -0.022 0.000 0.818 138 L CB 2.283 44.255 42.059 -0.145 0.000 1.284 138 L HN 0.607 nan 8.230 nan 0.000 0.424 139 S N 3.056 118.780 115.700 0.040 0.000 2.475 139 S HA 0.686 5.156 4.470 -0.000 0.000 0.281 139 S C -0.603 174.031 174.600 0.058 0.000 1.198 139 S CA -0.460 57.782 58.200 0.070 0.000 1.063 139 S CB 0.284 63.507 63.200 0.039 0.000 0.972 139 S HN 0.335 nan 8.310 nan 0.000 0.486 140 L N 3.283 124.572 121.223 0.109 0.000 2.385 140 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 140 L C -0.375 176.525 176.870 0.049 0.000 0.990 140 L CA -1.146 53.713 54.840 0.033 0.000 0.821 140 L CB 1.816 43.825 42.059 -0.083 0.000 1.279 140 L HN 0.528 nan 8.230 nan 0.000 0.412 141 D N 1.818 122.223 120.400 0.009 0.000 2.533 141 D HA 0.101 4.740 4.640 -0.000 0.000 0.236 141 D C -0.726 175.588 176.300 0.023 0.000 1.137 141 D CA 0.827 54.836 54.000 0.014 0.000 0.867 141 D CB 0.840 41.639 40.800 -0.002 0.000 1.170 141 D HN 0.449 nan 8.370 nan 0.000 0.474 142 T N 4.731 119.307 114.554 0.037 0.000 2.916 142 T HA 0.328 4.678 4.350 -0.000 0.000 0.298 142 T C -1.809 172.908 174.700 0.027 0.000 1.031 142 T CA -1.039 61.087 62.100 0.043 0.000 0.993 142 T CB 2.020 70.935 68.868 0.077 0.000 1.045 142 T HN 0.185 nan 8.240 nan 0.000 0.454 143 P HA -0.104 nan 4.420 nan 0.000 0.216 143 P C 1.322 178.631 177.300 0.014 0.000 1.150 143 P CA 0.971 64.079 63.100 0.014 0.000 0.837 143 P CB 0.212 31.919 31.700 0.011 0.000 0.786 144 K N -1.235 119.176 120.400 0.019 0.000 2.243 144 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 144 K C 0.615 177.224 176.600 0.014 0.000 1.051 144 K CA 0.995 57.291 56.287 0.015 0.000 0.970 144 K CB -0.033 32.476 32.500 0.015 0.000 0.755 144 K HN 0.091 nan 8.250 nan 0.000 0.465 145 G N 1.030 109.844 108.800 0.023 0.000 2.093 145 G HA2 0.037 3.997 3.960 -0.000 0.000 0.298 145 G HA3 0.037 3.997 3.960 -0.000 0.000 0.298 145 G C -1.782 173.139 174.900 0.035 0.000 1.713 145 G CA -0.999 44.113 45.100 0.020 0.000 0.907 145 G HN 0.225 nan 8.290 nan 0.000 0.702 146 R N 2.668 123.188 120.500 0.033 0.000 2.633 146 R HA 0.116 4.456 4.340 -0.000 0.000 0.357 146 R C 0.242 176.574 176.300 0.053 0.000 0.923 146 R CA 0.272 56.401 56.100 0.048 0.000 1.046 146 R CB 0.136 30.454 30.300 0.031 0.000 0.924 146 R HN 0.549 nan 8.270 nan 0.000 0.413 147 R N 2.831 123.393 120.500 0.103 0.000 2.691 147 R HA 0.223 4.563 4.340 -0.000 0.000 0.259 147 R C -0.622 175.738 176.300 0.098 0.000 1.048 147 R CA -0.616 55.514 56.100 0.050 0.000 1.086 147 R CB 1.141 31.435 30.300 -0.009 0.000 1.166 147 R HN 0.630 nan 8.270 nan 0.000 0.526 148 E N 1.188 121.354 120.200 -0.057 0.000 2.171 148 E HA 0.293 4.643 4.350 -0.000 0.000 0.271 148 E C -1.313 175.199 176.600 -0.147 0.000 0.916 148 E CA -0.415 55.991 56.400 0.010 0.000 0.774 148 E CB 1.476 31.161 29.700 -0.025 0.000 1.128 148 E HN 0.221 nan 8.360 nan 0.000 0.403 149 F N 1.182 121.109 119.950 -0.037 0.000 2.538 149 F HA 0.457 4.984 4.527 0.000 0.000 0.325 149 F C 0.346 176.125 175.800 -0.034 0.000 1.066 149 F CA -0.970 57.009 58.000 -0.035 0.000 0.946 149 F CB 1.597 40.573 39.000 -0.040 0.000 1.199 149 F HN 0.251 nan 8.300 nan 0.000 0.473 150 R N 1.325 121.905 120.500 0.132 0.000 2.514 150 R HA 0.696 5.036 4.340 -0.000 0.000 0.301 150 R C -1.779 174.568 176.300 0.080 0.000 0.962 150 R CA -0.603 55.544 56.100 0.078 0.000 0.882 150 R CB 1.506 31.827 30.300 0.034 0.000 1.143 150 R HN 0.533 nan 8.270 nan 0.000 0.452 151 V N 6.024 125.973 119.914 0.058 0.000 2.387 151 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 151 V C 1.128 177.233 176.094 0.017 0.000 1.054 151 V CA -0.089 62.231 62.300 0.034 0.000 0.967 151 V CB 1.028 32.874 31.823 0.039 0.000 1.036 151 V HN 0.760 nan 8.190 nan 0.000 0.481 152 V N 3.989 123.903 119.914 0.001 0.000 2.535 152 V HA 0.311 4.431 4.120 -0.000 0.000 0.246 152 V C 0.921 176.982 176.094 -0.055 0.000 1.045 152 V CA 1.504 63.795 62.300 -0.014 0.000 1.058 152 V CB -0.260 31.558 31.823 -0.008 0.000 0.689 152 V HN 0.974 nan 8.190 nan 0.000 0.461 153 A N -0.759 121.995 122.820 -0.111 0.000 2.569 153 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 153 A C -1.375 176.067 177.584 -0.237 0.000 1.032 153 A CA -0.568 51.357 52.037 -0.186 0.000 0.669 153 A CB 0.744 19.563 19.000 -0.301 0.000 1.290 153 A HN 0.111 nan 8.150 nan 0.000 0.422 154 I N 2.882 123.342 120.570 -0.184 0.000 2.621 154 I HA 0.261 4.431 4.170 -0.000 0.000 0.276 154 I C 0.716 176.793 176.117 -0.066 0.000 1.118 154 I CA -0.594 60.638 61.300 -0.113 0.000 1.159 154 I CB 0.525 38.504 38.000 -0.035 0.000 1.357 154 I HN 0.760 nan 8.210 nan 0.000 0.513 155 H N 3.344 122.421 119.070 0.012 0.000 2.422 155 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 155 H C 1.524 176.857 175.328 0.008 0.000 1.098 155 H CA 0.866 56.920 56.048 0.010 0.000 1.315 155 H CB 0.015 29.782 29.762 0.009 0.000 1.382 155 H HN 0.598 nan 8.280 nan 0.000 0.523 156 G N 0.000 108.869 108.800 0.115 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.140 45.100 0.067 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925