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 2pei_1_H DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLERL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.318 176.600 -0.471 0.000 1.382 2 E CA 0.000 56.115 56.400 -0.475 0.000 0.976 2 E CB 0.000 29.195 29.700 -0.842 0.000 0.812 3 F N 1.948 121.897 119.950 -0.001 0.000 2.717 3 F HA 0.191 4.719 4.527 0.000 0.000 0.297 3 F C 2.334 178.134 175.800 -0.000 0.000 1.113 3 F CA 0.617 58.616 58.000 -0.001 0.000 1.319 3 F CB 1.149 40.149 39.000 -0.001 0.000 1.097 3 F HN 0.213 nan 8.300 nan 0.000 0.595 4 K N 1.584 122.071 120.400 0.145 0.000 2.211 4 K HA -0.177 4.144 4.320 0.001 0.000 0.203 4 K C 1.705 178.344 176.600 0.064 0.000 1.050 4 K CA 1.413 57.756 56.287 0.094 0.000 0.945 4 K CB -0.501 32.036 32.500 0.061 0.000 0.732 4 K HN 0.314 nan 8.250 nan 0.000 0.451 5 K N 1.446 121.876 120.400 0.049 0.000 2.167 5 K HA 0.001 4.322 4.320 0.001 0.000 0.203 5 K C 1.869 178.495 176.600 0.043 0.000 1.052 5 K CA 0.613 56.920 56.287 0.035 0.000 0.956 5 K CB 0.142 32.652 32.500 0.017 0.000 0.735 5 K HN -0.051 nan 8.250 nan 0.000 0.451 6 V N 0.830 120.783 119.914 0.066 0.000 2.788 6 V HA -0.007 4.114 4.120 0.001 0.000 0.251 6 V C 2.218 178.347 176.094 0.060 0.000 1.068 6 V CA 1.539 63.879 62.300 0.067 0.000 1.090 6 V CB 0.156 32.037 31.823 0.097 0.000 0.710 6 V HN 0.532 nan 8.190 nan 0.000 0.467 7 A N 0.790 123.651 122.820 0.069 0.000 1.970 7 A HA -0.151 4.170 4.320 0.001 0.000 0.216 7 A C 2.171 179.775 177.584 0.034 0.000 1.170 7 A CA 1.638 53.703 52.037 0.045 0.000 0.645 7 A CB -0.312 18.716 19.000 0.046 0.000 0.816 7 A HN 0.627 nan 8.150 nan 0.000 0.447 8 K N 0.344 120.766 120.400 0.037 0.000 2.148 8 K HA -0.087 4.234 4.320 0.001 0.000 0.204 8 K C 1.555 178.171 176.600 0.027 0.000 1.050 8 K CA 1.810 58.115 56.287 0.029 0.000 0.942 8 K CB -0.218 32.298 32.500 0.028 0.000 0.724 8 K HN 0.507 nan 8.250 nan 0.000 0.446 9 E N -0.009 120.208 120.200 0.027 0.000 2.107 9 E HA -0.090 4.261 4.350 0.001 0.000 0.191 9 E C 1.758 178.370 176.600 0.020 0.000 0.982 9 E CA 1.522 57.936 56.400 0.023 0.000 0.809 9 E CB 0.052 29.765 29.700 0.021 0.000 0.756 9 E HN 0.406 nan 8.360 nan 0.000 0.459 10 T N 0.778 115.343 114.554 0.020 0.000 2.821 10 T HA -0.096 4.255 4.350 0.001 0.000 0.267 10 T C 1.941 176.651 174.700 0.018 0.000 1.046 10 T CA 1.050 63.157 62.100 0.012 0.000 1.139 10 T CB -0.122 68.751 68.868 0.007 0.000 0.871 10 T HN 0.205 nan 8.240 nan 0.000 0.454 11 A N 1.185 124.019 122.820 0.022 0.000 1.902 11 A HA -0.025 4.296 4.320 0.001 0.000 0.217 11 A C 2.230 179.835 177.584 0.036 0.000 1.181 11 A CA 1.242 53.296 52.037 0.028 0.000 0.623 11 A CB -0.754 18.261 19.000 0.025 0.000 0.818 11 A HN 0.526 nan 8.150 nan 0.000 0.443 12 I N -0.713 119.876 120.570 0.033 0.000 2.394 12 I HA -0.178 3.992 4.170 0.001 0.000 0.251 12 I C 2.453 178.597 176.117 0.044 0.000 1.136 12 I CA 1.512 62.834 61.300 0.037 0.000 1.425 12 I CB -0.325 37.693 38.000 0.030 0.000 1.079 12 I HN 0.234 nan 8.210 nan 0.000 0.425 13 T N 0.936 115.514 114.554 0.040 0.000 2.812 13 T HA -0.066 4.285 4.350 0.001 0.000 0.264 13 T C 1.981 176.733 174.700 0.087 0.000 1.042 13 T CA 0.963 63.091 62.100 0.047 0.000 1.140 13 T CB -0.118 68.760 68.868 0.016 0.000 0.870 13 T HN 0.230 nan 8.240 nan 0.000 0.445 14 L N 0.886 122.155 121.223 0.076 0.000 2.017 14 L HA -0.163 4.178 4.340 0.001 0.000 0.208 14 L C 2.909 179.863 176.870 0.140 0.000 1.073 14 L CA 1.598 56.508 54.840 0.116 0.000 0.745 14 L CB -0.545 41.559 42.059 0.076 0.000 0.894 14 L HN 0.377 nan 8.230 nan 0.000 0.432 15 Q N -0.444 119.411 119.800 0.093 0.000 2.077 15 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 15 Q C 2.197 178.246 176.000 0.081 0.000 0.989 15 Q CA 2.454 58.303 55.803 0.077 0.000 0.853 15 Q CB 0.056 28.828 28.738 0.057 0.000 0.907 15 Q HN 0.437 nan 8.270 nan 0.000 0.418 16 S N -0.375 115.376 115.700 0.086 0.000 2.368 16 S HA -0.165 4.306 4.470 0.001 0.000 0.224 16 S C 1.524 176.187 174.600 0.105 0.000 1.029 16 S CA 1.185 59.427 58.200 0.071 0.000 0.988 16 S CB -0.515 62.718 63.200 0.055 0.000 0.838 16 S HN 0.515 nan 8.310 nan 0.000 0.462 17 Y N 2.177 122.505 120.300 0.046 0.000 2.200 17 Y HA -0.010 4.541 4.550 0.002 0.000 0.290 17 Y C 1.871 177.853 175.900 0.138 0.000 1.137 17 Y CA 1.133 59.290 58.100 0.095 0.000 1.163 17 Y CB -0.350 38.148 38.460 0.062 0.000 0.988 17 Y HN 0.135 nan 8.280 nan 0.000 0.518 18 L N -1.072 120.208 121.223 0.094 0.000 2.141 18 L HA -0.214 4.126 4.340 0.001 0.000 0.209 18 L C 2.238 179.081 176.870 -0.045 0.000 1.094 18 L CA 1.662 56.507 54.840 0.009 0.000 0.763 18 L CB -0.850 41.251 42.059 0.069 0.000 0.908 18 L HN 0.203 nan 8.230 nan 0.000 0.437 19 T N -0.991 113.556 114.554 -0.011 0.000 2.746 19 T HA -0.263 4.088 4.350 0.001 0.000 0.267 19 T C 1.684 176.343 174.700 -0.067 0.000 1.039 19 T CA 1.587 63.675 62.100 -0.020 0.000 1.142 19 T CB -0.374 68.496 68.868 0.002 0.000 0.866 19 T HN 0.388 nan 8.240 nan 0.000 0.444 20 Y N 1.785 121.956 120.300 -0.216 0.000 2.224 20 Y HA -0.139 4.412 4.550 0.001 0.000 0.289 20 Y C 2.514 178.271 175.900 -0.238 0.000 1.146 20 Y CA 1.420 59.367 58.100 -0.255 0.000 1.182 20 Y CB -0.424 37.853 38.460 -0.306 0.000 0.983 20 Y HN 0.064 nan 8.280 nan 0.000 0.524 21 Q N 0.432 119.914 119.800 -0.530 0.000 2.187 21 Q HA 0.047 4.388 4.340 0.001 0.000 0.199 21 Q C 2.339 178.151 176.000 -0.313 0.000 0.957 21 Q CA 1.446 56.921 55.803 -0.548 0.000 0.857 21 Q CB -0.478 28.026 28.738 -0.389 0.000 0.929 21 Q HN 0.568 nan 8.270 nan 0.000 0.453 22 A N -0.708 121.996 122.820 -0.193 0.000 1.902 22 A HA -0.122 4.199 4.320 0.001 0.000 0.217 22 A C 2.176 179.700 177.584 -0.100 0.000 1.181 22 A CA 1.580 53.554 52.037 -0.106 0.000 0.623 22 A CB -0.756 18.217 19.000 -0.046 0.000 0.818 22 A HN 0.250 nan 8.150 nan 0.000 0.443 23 V N -0.122 119.724 119.914 -0.114 0.000 2.515 23 V HA -0.226 3.895 4.120 0.001 0.000 0.250 23 V C 2.622 178.647 176.094 -0.116 0.000 1.058 23 V CA 2.245 64.512 62.300 -0.055 0.000 1.064 23 V CB -0.785 31.044 31.823 0.010 0.000 0.675 23 V HN 0.675 nan 8.190 nan 0.000 0.461 24 R N -0.383 119.954 120.500 -0.271 0.000 2.073 24 R HA -0.119 4.221 4.340 0.001 0.000 0.229 24 R C 2.252 178.461 176.300 -0.151 0.000 1.120 24 R CA 1.375 57.315 56.100 -0.267 0.000 0.967 24 R CB -0.330 29.680 30.300 -0.485 0.000 0.862 24 R HN 0.393 nan 8.270 nan 0.000 0.436 25 L N 1.161 122.296 121.223 -0.146 0.000 2.012 25 L HA -0.117 4.224 4.340 0.001 0.000 0.210 25 L C 1.989 178.829 176.870 -0.049 0.000 1.073 25 L CA 1.726 56.516 54.840 -0.085 0.000 0.748 25 L CB -0.492 41.521 42.059 -0.077 0.000 0.891 25 L HN 0.275 nan 8.230 nan 0.000 0.431 26 I N -1.130 119.417 120.570 -0.038 0.000 2.286 26 I HA -0.292 3.879 4.170 0.001 0.000 0.248 26 I C 2.654 178.773 176.117 0.004 0.000 1.115 26 I CA 1.435 62.729 61.300 -0.009 0.000 1.392 26 I CB -0.362 37.643 38.000 0.008 0.000 1.065 26 I HN 0.425 nan 8.210 nan 0.000 0.418 27 S N 0.313 116.015 115.700 0.003 0.000 2.382 27 S HA -0.254 4.217 4.470 0.001 0.000 0.228 27 S C 1.953 176.559 174.600 0.011 0.000 1.027 27 S CA 1.491 59.704 58.200 0.022 0.000 0.991 27 S CB -0.157 63.057 63.200 0.023 0.000 0.823 27 S HN 0.466 nan 8.310 nan 0.000 0.469 28 Q N 0.348 120.144 119.800 -0.007 0.000 2.016 28 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 28 Q C 2.583 178.583 176.000 -0.001 0.000 0.978 28 Q CA 1.840 57.639 55.803 -0.006 0.000 0.833 28 Q CB -0.283 28.445 28.738 -0.018 0.000 0.895 28 Q HN 0.643 nan 8.270 nan 0.000 0.427 29 Q N 0.420 120.217 119.800 -0.004 0.000 2.062 29 Q HA -0.209 4.132 4.340 0.001 0.000 0.209 29 Q C 2.102 178.105 176.000 0.005 0.000 0.996 29 Q CA 1.551 57.353 55.803 -0.002 0.000 0.859 29 Q CB -0.247 28.489 28.738 -0.004 0.000 0.920 29 Q HN 0.359 nan 8.270 nan 0.000 0.415 30 L N 0.364 121.594 121.223 0.012 0.000 2.083 30 L HA -0.204 4.137 4.340 0.001 0.000 0.209 30 L C 2.601 179.484 176.870 0.021 0.000 1.083 30 L CA 1.326 56.177 54.840 0.019 0.000 0.752 30 L CB -0.821 41.259 42.059 0.034 0.000 0.899 30 L HN 0.344 nan 8.230 nan 0.000 0.433 31 S N -0.517 115.196 115.700 0.022 0.000 2.400 31 S HA -0.223 4.248 4.470 0.001 0.000 0.232 31 S C 1.654 176.263 174.600 0.016 0.000 1.025 31 S CA 1.293 59.506 58.200 0.023 0.000 0.993 31 S CB -0.372 62.841 63.200 0.020 0.000 0.808 31 S HN 0.504 nan 8.310 nan 0.000 0.478 32 E N 0.411 120.617 120.200 0.010 0.000 2.031 32 E HA -0.085 4.265 4.350 0.001 0.000 0.193 32 E C 1.953 178.557 176.600 0.007 0.000 0.994 32 E CA 1.605 58.009 56.400 0.007 0.000 0.800 32 E CB -0.246 29.456 29.700 0.004 0.000 0.752 32 E HN 0.540 nan 8.360 nan 0.000 0.447 33 T N -0.697 113.860 114.554 0.006 0.000 2.969 33 T HA 0.106 4.457 4.350 0.001 0.000 0.250 33 T C 0.207 174.908 174.700 0.001 0.000 1.021 33 T CA -0.033 62.068 62.100 0.002 0.000 1.003 33 T CB 0.367 69.235 68.868 -0.000 0.000 1.040 33 T HN -0.045 nan 8.240 nan 0.000 0.492 34 N N 1.369 120.072 118.700 0.006 0.000 2.673 34 N HA 0.192 4.933 4.740 0.001 0.000 0.265 34 N C -2.403 173.118 175.510 0.019 0.000 1.709 34 N CA -0.793 52.260 53.050 0.005 0.000 0.792 34 N CB 1.854 40.340 38.487 -0.002 0.000 1.286 34 N HN 0.244 nan 8.380 nan 0.000 0.506 35 P HA -0.128 nan 4.420 nan 0.000 0.215 35 P C 1.544 178.873 177.300 0.049 0.000 1.153 35 P CA 1.224 64.344 63.100 0.033 0.000 0.853 35 P CB 0.316 32.031 31.700 0.025 0.000 0.788 36 G N 0.290 109.116 108.800 0.043 0.000 2.440 36 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 36 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 36 G C 1.751 176.712 174.900 0.101 0.000 1.154 36 G CA 0.575 45.712 45.100 0.061 0.000 0.767 36 G HN 0.304 nan 8.290 nan 0.000 0.552 37 Q N 0.007 119.849 119.800 0.070 0.000 2.124 37 Q HA -0.046 4.295 4.340 0.001 0.000 0.202 37 Q C 3.058 179.175 176.000 0.195 0.000 0.977 37 Q CA 1.181 57.048 55.803 0.108 0.000 0.850 37 Q CB -0.248 28.507 28.738 0.029 0.000 0.901 37 Q HN 0.497 nan 8.270 nan 0.000 0.429 38 A N 0.827 123.723 122.820 0.127 0.000 1.902 38 A HA -0.174 4.147 4.320 0.001 0.000 0.217 38 A C 2.004 179.668 177.584 0.134 0.000 1.181 38 A CA 1.047 53.154 52.037 0.117 0.000 0.623 38 A CB -0.574 18.469 19.000 0.072 0.000 0.818 38 A HN 0.282 nan 8.150 nan 0.000 0.443 39 I N -2.524 118.126 120.570 0.133 0.000 2.113 39 I HA -0.287 3.883 4.170 0.001 0.000 0.238 39 I C 2.391 178.607 176.117 0.164 0.000 1.070 39 I CA 1.803 63.177 61.300 0.123 0.000 1.332 39 I CB -0.377 37.687 38.000 0.108 0.000 1.044 39 I HN 0.701 nan 8.210 nan 0.000 0.402 40 W N 1.242 122.568 121.300 0.044 0.000 2.305 40 W HA -0.312 4.349 4.660 0.001 0.000 0.308 40 W C 2.307 178.887 176.519 0.102 0.000 1.226 40 W CA 1.651 59.032 57.345 0.061 0.000 1.253 40 W CB -0.326 29.151 29.460 0.028 0.000 1.146 40 W HN 0.115 nan 8.180 nan 0.000 0.507 41 L N 1.014 122.415 121.223 0.297 0.000 2.131 41 L HA 0.053 4.394 4.340 0.001 0.000 0.210 41 L C 2.292 179.200 176.870 0.063 0.000 1.092 41 L CA 2.578 57.519 54.840 0.167 0.000 0.759 41 L CB -1.356 40.850 42.059 0.245 0.000 0.903 41 L HN 0.097 nan 8.230 nan 0.000 0.435 42 G N -1.828 107.004 108.800 0.053 0.000 2.411 42 G HA2 -0.137 3.824 3.960 0.001 0.000 0.213 42 G HA3 -0.137 3.824 3.960 0.001 0.000 0.213 42 G C 1.383 176.271 174.900 -0.020 0.000 1.166 42 G CA 0.148 45.273 45.100 0.042 0.000 0.802 42 G HN 0.300 nan 8.290 nan 0.000 0.533 43 E N 0.308 120.465 120.200 -0.071 0.000 2.118 43 E HA -0.124 4.227 4.350 0.001 0.000 0.195 43 E C 1.941 178.408 176.600 -0.221 0.000 0.992 43 E CA 0.516 56.839 56.400 -0.129 0.000 0.804 43 E CB -0.411 29.216 29.700 -0.122 0.000 0.741 43 E HN 0.478 nan 8.360 nan 0.000 0.458 44 F N 1.187 120.836 119.950 -0.501 0.000 2.206 44 F HA -0.111 4.417 4.527 0.001 0.000 0.298 44 F C 2.284 177.949 175.800 -0.224 0.000 1.090 44 F CA 1.223 58.888 58.000 -0.559 0.000 1.323 44 F CB -0.030 38.340 39.000 -1.050 0.000 1.028 44 F HN -0.134 nan 8.300 nan 0.000 0.492 45 S N -0.134 115.584 115.700 0.029 0.000 2.447 45 S HA -0.155 4.316 4.470 0.001 0.000 0.233 45 S C 1.855 176.442 174.600 -0.022 0.000 1.006 45 S CA 0.843 59.139 58.200 0.160 0.000 0.957 45 S CB -0.300 63.052 63.200 0.252 0.000 0.773 45 S HN 0.347 nan 8.310 nan 0.000 0.507 46 K N 1.385 121.720 120.400 -0.107 0.000 2.432 46 K HA 0.052 4.373 4.320 0.001 0.000 0.196 46 K C 1.783 178.265 176.600 -0.196 0.000 1.038 46 K CA 0.481 56.697 56.287 -0.118 0.000 0.986 46 K CB 0.172 32.612 32.500 -0.100 0.000 0.782 46 K HN 0.287 nan 8.250 nan 0.000 0.485 47 R N -0.915 119.374 120.500 -0.352 0.000 2.572 47 R HA 0.108 4.448 4.340 0.001 0.000 0.370 47 R C -0.928 174.913 176.300 -0.763 0.000 1.005 47 R CA -0.368 55.448 56.100 -0.474 0.000 1.146 47 R CB 0.405 30.419 30.300 -0.478 0.000 1.390 47 R HN 0.018 nan 8.270 nan 0.000 0.553 48 H N 1.792 120.652 119.070 -0.349 0.000 3.096 48 H HA 0.341 4.897 4.556 0.001 0.000 0.335 48 H C -2.781 172.544 175.328 -0.005 0.000 0.990 48 H CA -2.203 53.691 56.048 -0.256 0.000 1.393 48 H CB 2.210 31.647 29.762 -0.542 0.000 1.742 48 H HN 0.097 nan 8.280 nan 0.000 0.501 49 P HA 0.140 nan 4.420 nan 0.000 0.276 49 P C 1.093 178.455 177.300 0.104 0.000 1.253 49 P CA -0.179 62.974 63.100 0.087 0.000 0.766 49 P CB 1.226 32.949 31.700 0.038 0.000 0.845 50 I N 2.687 123.218 120.570 -0.065 0.000 2.756 50 I HA -0.242 3.929 4.170 0.001 0.000 0.262 50 I C 2.092 178.107 176.117 -0.171 0.000 1.225 50 I CA 1.174 62.243 61.300 -0.385 0.000 1.472 50 I CB 0.002 37.714 38.000 -0.481 0.000 1.094 50 I HN 0.368 nan 8.210 nan 0.000 0.454 51 Q N 0.257 120.011 119.800 -0.076 0.000 2.291 51 Q HA -0.091 4.250 4.340 0.001 0.000 0.205 51 Q C 0.165 176.165 176.000 -0.000 0.000 0.970 51 Q CA 0.635 56.416 55.803 -0.037 0.000 0.876 51 Q CB -0.037 28.680 28.738 -0.035 0.000 0.935 51 Q HN 0.436 nan 8.270 nan 0.000 0.455 52 E N 1.487 121.700 120.200 0.023 0.000 1.932 52 E HA 0.035 4.386 4.350 0.001 0.000 0.259 52 E C 0.719 177.365 176.600 0.077 0.000 1.099 52 E CA -0.028 56.401 56.400 0.048 0.000 0.970 52 E CB 0.993 30.727 29.700 0.058 0.000 1.143 52 E HN 0.170 nan 8.360 nan 0.000 0.441 53 S N 3.105 118.839 115.700 0.056 0.000 2.369 53 S HA -0.251 4.220 4.470 0.001 0.000 0.225 53 S C 1.160 175.843 174.600 0.139 0.000 1.043 53 S CA 1.786 60.032 58.200 0.076 0.000 1.074 53 S CB 0.067 63.299 63.200 0.054 0.000 0.962 53 S HN 0.297 nan 8.310 nan 0.000 0.433 54 D N 1.308 121.769 120.400 0.101 0.000 2.144 54 D HA 0.045 4.686 4.640 0.001 0.000 0.200 54 D C 2.045 178.405 176.300 0.099 0.000 0.978 54 D CA 1.022 55.079 54.000 0.095 0.000 0.833 54 D CB -0.462 40.376 40.800 0.063 0.000 0.961 54 D HN 0.442 nan 8.370 nan 0.000 0.470 55 L N -0.250 121.029 121.223 0.093 0.000 2.201 55 L HA -0.165 4.176 4.340 0.001 0.000 0.212 55 L C 2.378 179.300 176.870 0.087 0.000 1.105 55 L CA 0.772 55.651 54.840 0.066 0.000 0.775 55 L CB -0.383 41.705 42.059 0.047 0.000 0.913 55 L HN 0.062 nan 8.230 nan 0.000 0.440 56 Y N 0.659 120.977 120.300 0.029 0.000 2.184 56 Y HA -0.176 4.375 4.550 0.002 0.000 0.290 56 Y C 2.311 178.299 175.900 0.146 0.000 1.129 56 Y CA 1.397 59.551 58.100 0.089 0.000 1.144 56 Y CB -0.023 38.513 38.460 0.127 0.000 0.995 56 Y HN -0.022 nan 8.280 nan 0.000 0.513 57 L N -0.007 121.378 121.223 0.270 0.000 2.201 57 L HA -0.168 4.173 4.340 0.001 0.000 0.212 57 L C 2.171 179.067 176.870 0.043 0.000 1.105 57 L CA 1.476 56.399 54.840 0.138 0.000 0.775 57 L CB -0.366 41.786 42.059 0.154 0.000 0.913 57 L HN 0.284 nan 8.230 nan 0.000 0.440 58 E N 0.026 120.249 120.200 0.038 0.000 2.122 58 E HA 0.049 4.400 4.350 0.001 0.000 0.190 58 E C 1.260 177.856 176.600 -0.007 0.000 0.977 58 E CA 0.401 56.809 56.400 0.013 0.000 0.820 58 E CB 0.178 29.885 29.700 0.013 0.000 0.770 58 E HN 0.455 nan 8.360 nan 0.000 0.462 63 E N -0.826 119.393 120.200 0.032 0.000 2.684 63 E HA 0.265 4.616 4.350 0.001 0.000 0.204 63 E C 0.102 176.611 176.600 -0.152 0.000 0.900 63 E CA 0.034 56.451 56.400 0.028 0.000 1.481 63 E CB 1.246 31.096 29.700 0.251 0.000 1.468 63 E HN 0.088 nan 8.360 nan 0.000 0.778 64 N N 1.027 119.614 118.700 -0.189 0.000 2.664 64 N HA 0.071 4.812 4.740 0.001 0.000 0.268 64 N C -0.005 175.403 175.510 -0.170 0.000 1.222 64 N CA 0.059 52.942 53.050 -0.278 0.000 0.805 64 N CB 0.952 39.110 38.487 -0.548 0.000 1.399 64 N HN -0.069 nan 8.380 nan 0.000 0.547 65 K N 1.322 121.649 120.400 -0.121 0.000 2.167 65 K HA -0.057 4.264 4.320 0.001 0.000 0.203 65 K C 1.223 177.781 176.600 -0.071 0.000 1.052 65 K CA 0.411 56.651 56.287 -0.078 0.000 0.956 65 K CB 0.520 32.986 32.500 -0.056 0.000 0.735 65 K HN 0.578 nan 8.250 nan 0.000 0.451 66 E N 1.725 121.872 120.200 -0.088 0.000 2.085 66 E HA -0.222 4.129 4.350 0.001 0.000 0.194 66 E C 1.989 178.553 176.600 -0.061 0.000 0.994 66 E CA 0.970 57.327 56.400 -0.072 0.000 0.801 66 E CB 0.003 29.652 29.700 -0.085 0.000 0.743 66 E HN 0.155 nan 8.360 nan 0.000 0.453 67 L N 0.539 121.713 121.223 -0.082 0.000 2.217 67 L HA -0.078 4.262 4.340 0.001 0.000 0.211 67 L C 2.271 179.133 176.870 -0.013 0.000 1.107 67 L CA 0.923 55.735 54.840 -0.047 0.000 0.783 67 L CB -0.202 41.822 42.059 -0.060 0.000 0.919 67 L HN 0.033 nan 8.230 nan 0.000 0.442 68 V N -0.475 119.424 119.914 -0.026 0.000 2.295 68 V HA -0.297 3.824 4.120 0.001 0.000 0.246 68 V C 2.424 178.526 176.094 0.013 0.000 1.049 68 V CA 2.032 64.333 62.300 0.002 0.000 1.024 68 V CB -0.391 31.425 31.823 -0.011 0.000 0.648 68 V HN 0.408 nan 8.190 nan 0.000 0.447 69 L N -0.924 120.298 121.223 -0.003 0.000 2.217 69 L HA -0.107 4.234 4.340 0.001 0.000 0.211 69 L C 2.657 179.530 176.870 0.004 0.000 1.107 69 L CA 1.237 56.078 54.840 0.001 0.000 0.783 69 L CB -0.539 41.515 42.059 -0.009 0.000 0.919 69 L HN 0.212 nan 8.230 nan 0.000 0.442 70 R N 0.521 121.021 120.500 0.001 0.000 2.066 70 R HA -0.121 4.220 4.340 0.001 0.000 0.232 70 R C 2.334 178.644 176.300 0.016 0.000 1.131 70 R CA 1.420 57.523 56.100 0.005 0.000 0.955 70 R CB -0.213 30.087 30.300 0.000 0.000 0.851 70 R HN 0.256 nan 8.270 nan 0.000 0.432 71 I N 0.801 121.389 120.570 0.030 0.000 2.264 71 I HA -0.321 3.850 4.170 0.001 0.000 0.248 71 I C 2.048 178.188 176.117 0.037 0.000 1.111 71 I CA 1.246 62.573 61.300 0.045 0.000 1.382 71 I CB -0.121 37.932 38.000 0.088 0.000 1.060 71 I HN 0.214 nan 8.210 nan 0.000 0.418 72 L N -0.475 120.769 121.223 0.035 0.000 2.056 72 L HA -0.179 4.162 4.340 0.001 0.000 0.207 72 L C 2.581 179.465 176.870 0.022 0.000 1.078 72 L CA 1.406 56.265 54.840 0.032 0.000 0.749 72 L CB -0.921 41.154 42.059 0.028 0.000 0.901 72 L HN 0.210 nan 8.230 nan 0.000 0.433 73 T N -0.453 114.110 114.554 0.016 0.000 2.737 73 T HA -0.141 4.210 4.350 0.001 0.000 0.265 73 T C 2.012 176.718 174.700 0.011 0.000 1.038 73 T CA 1.329 63.436 62.100 0.012 0.000 1.144 73 T CB -0.124 68.748 68.868 0.007 0.000 0.866 73 T HN 0.031 nan 8.240 nan 0.000 0.434 74 V N 2.684 122.603 119.914 0.008 0.000 2.307 74 V HA -0.193 3.928 4.120 0.001 0.000 0.245 74 V C 2.677 178.773 176.094 0.003 0.000 1.045 74 V CA 2.065 64.366 62.300 0.002 0.000 1.024 74 V CB -0.709 31.111 31.823 -0.006 0.000 0.651 74 V HN 0.532 nan 8.190 nan 0.000 0.449 75 R N 0.653 121.157 120.500 0.006 0.000 2.159 75 R HA -0.212 4.129 4.340 0.001 0.000 0.237 75 R C 2.033 178.344 176.300 0.019 0.000 1.131 75 R CA 2.155 58.260 56.100 0.009 0.000 0.982 75 R CB -0.473 29.835 30.300 0.015 0.000 0.868 75 R HN 0.615 nan 8.270 nan 0.000 0.453 76 E N 0.529 120.741 120.200 0.020 0.000 2.107 76 E HA -0.119 4.232 4.350 0.001 0.000 0.191 76 E C 1.280 177.894 176.600 0.022 0.000 0.982 76 E CA 0.811 57.224 56.400 0.022 0.000 0.809 76 E CB 0.109 29.820 29.700 0.019 0.000 0.756 76 E HN 0.418 nan 8.360 nan 0.000 0.459 77 N N 0.792 119.503 118.700 0.019 0.000 2.120 77 N HA -0.150 4.591 4.740 0.001 0.000 0.188 77 N C 2.013 177.539 175.510 0.028 0.000 1.024 77 N CA 0.767 53.829 53.050 0.021 0.000 0.852 77 N CB -0.329 38.166 38.487 0.014 0.000 1.003 77 N HN 0.201 nan 8.380 nan 0.000 0.424 78 L N 0.824 122.061 121.223 0.023 0.000 1.970 78 L HA -0.192 4.149 4.340 0.001 0.000 0.212 78 L C 2.454 179.355 176.870 0.051 0.000 1.071 78 L CA 1.446 56.304 54.840 0.030 0.000 0.751 78 L CB -0.702 41.366 42.059 0.015 0.000 0.889 78 L HN 0.130 nan 8.230 nan 0.000 0.432 79 A N -0.104 122.744 122.820 0.047 0.000 1.903 79 A HA -0.290 4.031 4.320 0.001 0.000 0.219 79 A C 2.103 179.719 177.584 0.053 0.000 1.191 79 A CA 2.180 54.248 52.037 0.053 0.000 0.638 79 A CB -0.665 18.360 19.000 0.042 0.000 0.823 79 A HN 0.502 nan 8.150 nan 0.000 0.451 80 E N -1.275 118.951 120.200 0.044 0.000 2.268 80 E HA -0.071 4.280 4.350 0.001 0.000 0.195 80 E C 1.874 178.513 176.600 0.065 0.000 0.995 80 E CA 0.619 57.043 56.400 0.039 0.000 0.836 80 E CB -0.207 29.511 29.700 0.029 0.000 0.763 80 E HN 0.647 nan 8.360 nan 0.000 0.491 81 G N -0.419 108.436 108.800 0.091 0.000 2.796 81 G HA2 -0.009 3.952 3.960 0.001 0.000 0.210 81 G HA3 -0.009 3.952 3.960 0.001 0.000 0.210 81 G C 1.400 176.446 174.900 0.243 0.000 1.146 81 G CA -0.025 45.163 45.100 0.147 0.000 0.779 81 G HN 0.088 nan 8.290 nan 0.000 0.535 82 V N -0.036 119.995 119.914 0.195 0.000 2.911 82 V HA 0.168 4.289 4.120 0.001 0.000 0.237 82 V C 2.420 178.654 176.094 0.233 0.000 1.156 82 V CA 0.131 62.575 62.300 0.239 0.000 1.180 82 V CB 0.192 32.101 31.823 0.144 0.000 0.932 82 V HN 0.141 nan 8.190 nan 0.000 0.483 83 L N 1.373 122.669 121.223 0.121 0.000 2.021 83 L HA -0.237 4.104 4.340 0.001 0.000 0.215 83 L C 2.665 179.535 176.870 0.001 0.000 1.074 83 L CA 2.613 57.491 54.840 0.063 0.000 0.760 83 L CB -1.066 41.012 42.059 0.031 0.000 0.889 83 L HN 0.668 nan 8.230 nan 0.000 0.433 84 E N -1.172 118.960 120.200 -0.112 0.000 2.153 84 E HA -0.266 4.085 4.350 0.001 0.000 0.194 84 E C 2.045 178.429 176.600 -0.359 0.000 0.988 84 E CA 1.422 57.644 56.400 -0.296 0.000 0.811 84 E CB -0.544 28.884 29.700 -0.455 0.000 0.746 84 E HN 0.493 nan 8.360 nan 0.000 0.466 85 F N 0.316 120.268 119.950 0.004 0.000 2.748 85 F HA 0.036 4.564 4.527 0.001 0.000 0.299 85 F C 1.828 177.628 175.800 -0.000 0.000 1.154 85 F CA -0.117 57.884 58.000 0.002 0.000 1.446 85 F CB 0.089 39.092 39.000 0.005 0.000 1.112 85 F HN 0.071 nan 8.300 nan 0.000 0.584 86 L N 0.678 121.979 121.223 0.129 0.000 2.072 86 L HA 0.000 4.341 4.340 0.001 0.000 0.205 86 L C -0.217 176.678 176.870 0.043 0.000 1.079 86 L CA 1.660 56.552 54.840 0.087 0.000 0.752 86 L CB -2.106 39.990 42.059 0.063 0.000 0.906 86 L HN -0.042 nan 8.230 nan 0.000 0.436 87 P HA -0.137 nan 4.420 nan 0.000 0.213 87 P C 0.564 177.867 177.300 0.005 0.000 1.170 87 P CA 0.956 64.053 63.100 -0.006 0.000 0.898 87 P CB 0.035 31.719 31.700 -0.026 0.000 0.787 91 L N 1.257 122.473 121.223 -0.013 0.000 2.056 91 L HA 0.021 4.362 4.340 0.001 0.000 0.207 91 L C 2.504 179.363 176.870 -0.018 0.000 1.078 91 L CA 2.962 57.790 54.840 -0.020 0.000 0.749 91 L CB -0.462 41.583 42.059 -0.023 0.000 0.901 91 L HN 0.436 nan 8.230 nan 0.000 0.433 92 S N -1.145 114.548 115.700 -0.011 0.000 2.370 92 S HA -0.291 4.180 4.470 0.001 0.000 0.226 92 S C 2.036 176.624 174.600 -0.019 0.000 1.033 92 S CA 1.773 59.966 58.200 -0.012 0.000 1.011 92 S CB -0.311 62.886 63.200 -0.004 0.000 0.852 92 S HN 0.672 nan 8.310 nan 0.000 0.457 93 Q N -0.049 119.740 119.800 -0.018 0.000 2.124 93 Q HA 0.034 4.375 4.340 0.001 0.000 0.202 93 Q C 2.146 178.123 176.000 -0.037 0.000 0.977 93 Q CA 1.797 57.585 55.803 -0.026 0.000 0.850 93 Q CB -0.215 28.511 28.738 -0.019 0.000 0.901 93 Q HN 0.647 nan 8.270 nan 0.000 0.429 94 I N 0.286 120.837 120.570 -0.032 0.000 2.394 94 I HA -0.259 3.911 4.170 0.001 0.000 0.251 94 I C 2.118 178.209 176.117 -0.043 0.000 1.136 94 I CA 1.004 62.283 61.300 -0.035 0.000 1.425 94 I CB -0.108 37.878 38.000 -0.023 0.000 1.079 94 I HN 0.092 nan 8.210 nan 0.000 0.425 95 K N 0.252 120.630 120.400 -0.036 0.000 2.057 95 K HA -0.207 4.114 4.320 0.001 0.000 0.206 95 K C 2.147 178.718 176.600 -0.050 0.000 1.050 95 K CA 1.185 57.451 56.287 -0.035 0.000 0.935 95 K CB -0.160 32.325 32.500 -0.025 0.000 0.715 95 K HN 0.357 nan 8.250 nan 0.000 0.439 96 Q N 0.238 120.005 119.800 -0.055 0.000 2.224 96 Q HA -0.111 4.230 4.340 0.001 0.000 0.203 96 Q C 2.073 178.002 176.000 -0.119 0.000 0.970 96 Q CA 1.113 56.875 55.803 -0.068 0.000 0.865 96 Q CB 0.162 28.868 28.738 -0.053 0.000 0.922 96 Q HN 0.137 nan 8.270 nan 0.000 0.445 97 S N 0.096 115.706 115.700 -0.150 0.000 2.371 97 S HA -0.077 4.394 4.470 0.001 0.000 0.221 97 S C 1.525 175.902 174.600 -0.373 0.000 1.036 97 S CA 0.825 58.846 58.200 -0.300 0.000 0.965 97 S CB -0.083 62.981 63.200 -0.227 0.000 0.845 97 S HN 0.414 nan 8.310 nan 0.000 0.475 98 N N 1.623 120.221 118.700 -0.170 0.000 2.060 98 N HA -0.105 4.636 4.740 0.001 0.000 0.195 98 N C 1.808 177.273 175.510 -0.076 0.000 1.028 98 N CA 1.660 54.663 53.050 -0.079 0.000 0.861 98 N CB -1.296 37.173 38.487 -0.030 0.000 1.029 98 N HN 0.534 nan 8.380 nan 0.000 0.428 99 G N 1.028 109.779 108.800 -0.082 0.000 2.440 99 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 99 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 99 G C 1.521 176.386 174.900 -0.058 0.000 1.154 99 G CA 0.739 45.806 45.100 -0.055 0.000 0.767 99 G HN 0.308 nan 8.290 nan 0.000 0.552 100 N N 0.341 118.968 118.700 -0.121 0.000 2.142 100 N HA -0.071 4.670 4.740 0.001 0.000 0.186 100 N C 1.902 177.421 175.510 0.016 0.000 1.023 100 N CA 1.093 54.092 53.050 -0.085 0.000 0.852 100 N CB -0.480 37.919 38.487 -0.146 0.000 0.998 100 N HN 0.326 nan 8.380 nan 0.000 0.424 101 H N 1.097 120.167 119.070 -0.001 0.000 2.363 101 H HA 0.146 4.702 4.556 0.001 0.000 0.301 101 H C 2.073 177.401 175.328 -0.000 0.000 1.074 101 H CA 0.793 56.841 56.048 -0.001 0.000 1.354 101 H CB -0.085 29.677 29.762 -0.001 0.000 1.397 101 H HN 0.188 nan 8.280 nan 0.000 0.516 102 R N 0.511 121.075 120.500 0.106 0.000 2.081 102 R HA -0.109 4.232 4.340 0.001 0.000 0.235 102 R C 2.448 178.773 176.300 0.042 0.000 1.131 102 R CA 1.104 57.239 56.100 0.059 0.000 0.960 102 R CB -0.146 30.174 30.300 0.033 0.000 0.856 102 R HN 0.251 nan 8.270 nan 0.000 0.436 103 R N 0.669 121.189 120.500 0.034 0.000 2.081 103 R HA -0.126 4.215 4.340 0.001 0.000 0.235 103 R C 2.416 178.734 176.300 0.030 0.000 1.131 103 R CA 2.007 58.121 56.100 0.024 0.000 0.960 103 R CB -0.214 30.094 30.300 0.015 0.000 0.856 103 R HN 0.175 nan 8.270 nan 0.000 0.436 104 S N -0.142 115.586 115.700 0.046 0.000 2.406 104 S HA -0.063 4.408 4.470 0.001 0.000 0.228 104 S C 1.871 176.492 174.600 0.034 0.000 1.020 104 S CA 0.471 58.697 58.200 0.043 0.000 0.965 104 S CB -0.101 63.138 63.200 0.065 0.000 0.798 104 S HN 0.312 nan 8.310 nan 0.000 0.488 105 L N 0.972 122.219 121.223 0.040 0.000 2.217 105 L HA 0.290 4.631 4.340 0.001 0.000 0.211 105 L C 2.117 178.998 176.870 0.018 0.000 1.107 105 L CA 1.081 55.937 54.840 0.027 0.000 0.783 105 L CB -1.155 40.924 42.059 0.033 0.000 0.919 105 L HN 0.428 nan 8.230 nan 0.000 0.442 106 L N -0.886 120.348 121.223 0.019 0.000 2.240 106 L HA -0.063 4.278 4.340 0.001 0.000 0.211 106 L C 2.374 179.250 176.870 0.011 0.000 1.106 106 L CA 1.312 56.160 54.840 0.014 0.000 0.793 106 L CB -0.467 41.601 42.059 0.014 0.000 0.927 106 L HN 0.198 nan 8.230 nan 0.000 0.446 107 E N 0.340 120.547 120.200 0.012 0.000 2.110 107 E HA -0.181 4.170 4.350 0.001 0.000 0.193 107 E C 1.592 178.196 176.600 0.006 0.000 0.988 107 E CA 0.893 57.298 56.400 0.009 0.000 0.804 107 E CB -0.202 29.503 29.700 0.010 0.000 0.745 107 E HN 0.440 nan 8.360 nan 0.000 0.458 108 R N 0.313 120.816 120.500 0.006 0.000 2.823 108 R HA 0.199 4.540 4.340 0.001 0.000 0.250 108 R C 0.236 176.537 176.300 0.003 0.000 1.332 108 R CA 0.145 56.248 56.100 0.003 0.000 1.259 108 R CB 0.115 30.416 30.300 0.001 0.000 1.225 108 R HN -0.036 nan 8.270 nan 0.000 0.545 109 L N 0.000 121.225 121.223 0.004 0.000 2.949 109 L HA 0.000 4.341 4.340 0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.004 0.000 0.813 109 L CB 0.000 42.062 42.059 0.006 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502