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 3imq_1_A DATA FIRST_RESID 3 DATA SEQUENCE PAARRRAREC AVQALYSWQL SQNDIADVEY QFLAEQDVKD VDVLYFRELL DATA SEQUENCE AGVATNTAYL DGLMKPYLSR LLEELGQVEK AVLRIALYEL SKRSDVPYKV DATA SEQUENCE AINEAIELAK SFGAENSHKF VNGVLDKAAP VIRPNKK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.282 177.300 -0.031 0.000 1.155 3 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 3 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 4 A N 0.313 123.125 122.820 -0.014 0.000 2.024 4 A HA 0.110 4.433 4.320 0.005 0.000 0.220 4 A C 2.071 179.659 177.584 0.008 0.000 1.164 4 A CA 2.759 54.795 52.037 -0.000 0.000 0.643 4 A CB -1.267 17.734 19.000 0.003 0.000 0.806 4 A HN 0.423 nan 8.150 nan 0.000 0.451 5 A N -0.633 122.188 122.820 0.001 0.000 1.969 5 A HA -0.107 4.216 4.320 0.005 0.000 0.218 5 A C 2.200 179.801 177.584 0.028 0.000 1.169 5 A CA 1.586 53.632 52.037 0.016 0.000 0.635 5 A CB -0.370 18.636 19.000 0.010 0.000 0.810 5 A HN 0.534 nan 8.150 nan 0.000 0.445 6 R N -0.727 119.760 120.500 -0.021 0.000 2.119 6 R HA -0.007 4.336 4.340 0.005 0.000 0.222 6 R C 2.369 178.688 176.300 0.033 0.000 1.088 6 R CA 1.123 57.182 56.100 -0.067 0.000 0.984 6 R CB -0.170 29.969 30.300 -0.268 0.000 0.884 6 R HN 0.582 nan 8.270 nan 0.000 0.447 7 R N 0.109 120.629 120.500 0.034 0.000 2.075 7 R HA -0.048 4.295 4.340 0.005 0.000 0.232 7 R C 1.893 178.259 176.300 0.110 0.000 1.126 7 R CA 1.098 57.241 56.100 0.072 0.000 0.963 7 R CB -0.021 30.307 30.300 0.048 0.000 0.858 7 R HN 0.042 nan 8.270 nan 0.000 0.435 8 R N 0.403 120.960 120.500 0.095 0.000 2.120 8 R HA -0.069 4.274 4.340 0.005 0.000 0.234 8 R C 2.166 178.554 176.300 0.146 0.000 1.123 8 R CA 1.342 57.509 56.100 0.110 0.000 0.975 8 R CB -0.620 29.725 30.300 0.075 0.000 0.866 8 R HN 0.375 nan 8.270 nan 0.000 0.446 9 A N 1.297 124.224 122.820 0.180 0.000 1.902 9 A HA -0.164 4.159 4.320 0.005 0.000 0.217 9 A C 2.244 180.008 177.584 0.301 0.000 1.181 9 A CA 1.162 53.370 52.037 0.285 0.000 0.623 9 A CB -0.338 18.897 19.000 0.391 0.000 0.818 9 A HN 0.240 nan 8.150 nan 0.000 0.443 10 R N -0.152 120.496 120.500 0.247 0.000 2.073 10 R HA -0.144 4.199 4.340 0.005 0.000 0.234 10 R C 2.122 178.508 176.300 0.143 0.000 1.134 10 R CA 1.649 57.860 56.100 0.185 0.000 0.952 10 R CB -0.421 29.988 30.300 0.182 0.000 0.850 10 R HN 0.711 nan 8.270 nan 0.000 0.433 11 E N 0.228 120.539 120.200 0.186 0.000 2.085 11 E HA -0.214 4.140 4.350 0.005 0.000 0.194 11 E C 2.172 178.843 176.600 0.119 0.000 0.994 11 E CA 1.467 58.012 56.400 0.242 0.000 0.801 11 E CB -0.245 29.663 29.700 0.348 0.000 0.743 11 E HN 0.344 nan 8.360 nan 0.000 0.453 12 C N 0.868 120.255 119.300 0.146 0.000 2.440 12 C HA -0.034 4.429 4.460 0.005 0.000 0.278 12 C C 2.948 177.938 174.990 0.001 0.000 1.295 12 C CA 0.711 59.762 59.018 0.055 0.000 1.738 12 C CB -0.968 26.745 27.740 -0.045 0.000 1.987 12 C HN 0.529 nan 8.230 nan 0.000 0.492 13 A N 0.204 123.100 122.820 0.128 0.000 1.969 13 A HA -0.070 4.253 4.320 0.005 0.000 0.218 13 A C 2.275 179.765 177.584 -0.158 0.000 1.169 13 A CA 1.801 53.777 52.037 -0.102 0.000 0.635 13 A CB -0.650 18.236 19.000 -0.190 0.000 0.810 13 A HN 0.359 nan 8.150 nan 0.000 0.445 14 V N 0.089 119.910 119.914 -0.155 0.000 2.287 14 V HA -0.353 3.771 4.120 0.005 0.000 0.248 14 V C 2.690 178.638 176.094 -0.243 0.000 1.053 14 V CA 2.414 64.574 62.300 -0.233 0.000 1.027 14 V CB -0.866 30.707 31.823 -0.416 0.000 0.646 14 V HN 0.664 nan 8.190 nan 0.000 0.447 15 Q N -0.445 119.177 119.800 -0.297 0.000 2.046 15 Q HA -0.151 4.192 4.340 0.005 0.000 0.200 15 Q C 2.405 178.414 176.000 0.015 0.000 0.975 15 Q CA 1.763 57.490 55.803 -0.126 0.000 0.836 15 Q CB -0.392 28.373 28.738 0.045 0.000 0.896 15 Q HN 0.674 nan 8.270 nan 0.000 0.428 16 A N 0.593 123.305 122.820 -0.179 0.000 1.930 16 A HA -0.132 4.191 4.320 0.005 0.000 0.217 16 A C 1.970 179.557 177.584 0.005 0.000 1.175 16 A CA 0.885 52.842 52.037 -0.134 0.000 0.627 16 A CB -0.337 18.452 19.000 -0.352 0.000 0.815 16 A HN 0.211 nan 8.150 nan 0.000 0.443 17 L N -1.656 119.548 121.223 -0.032 0.000 2.093 17 L HA -0.119 4.224 4.340 0.005 0.000 0.208 17 L C 2.279 179.270 176.870 0.201 0.000 1.085 17 L CA 1.729 56.623 54.840 0.089 0.000 0.755 17 L CB -1.619 40.449 42.059 0.015 0.000 0.904 17 L HN 0.621 nan 8.230 nan 0.000 0.435 18 Y N 0.178 120.496 120.300 0.030 0.000 2.128 18 Y HA -0.300 4.253 4.550 0.005 0.000 0.284 18 Y C 2.715 178.656 175.900 0.068 0.000 1.154 18 Y CA 2.026 60.145 58.100 0.031 0.000 1.149 18 Y CB -0.072 38.380 38.460 -0.014 0.000 0.976 18 Y HN 0.142 nan 8.280 nan 0.000 0.505 19 S N -0.513 115.336 115.700 0.248 0.000 2.370 19 S HA -0.260 4.214 4.470 0.005 0.000 0.226 19 S C 1.504 176.179 174.600 0.125 0.000 1.033 19 S CA 1.410 59.724 58.200 0.189 0.000 1.011 19 S CB -0.891 62.460 63.200 0.251 0.000 0.852 19 S HN 0.783 nan 8.310 nan 0.000 0.457 20 W N 2.342 123.618 121.300 -0.040 0.000 2.363 20 W HA -0.108 4.555 4.660 0.005 0.000 0.296 20 W C 2.106 178.565 176.519 -0.099 0.000 1.212 20 W CA 1.187 58.495 57.345 -0.061 0.000 1.260 20 W CB -0.471 28.948 29.460 -0.069 0.000 1.131 20 W HN 0.301 nan 8.180 nan 0.000 0.530 21 Q N -0.570 119.094 119.800 -0.227 0.000 2.123 21 Q HA -0.165 4.178 4.340 0.005 0.000 0.199 21 Q C 2.134 177.898 176.000 -0.392 0.000 0.966 21 Q CA 1.294 56.839 55.803 -0.429 0.000 0.845 21 Q CB -0.329 28.220 28.738 -0.314 0.000 0.907 21 Q HN 0.250 nan 8.270 nan 0.000 0.439 22 L N -0.148 120.853 121.223 -0.369 0.000 2.168 22 L HA -0.009 4.334 4.340 0.005 0.000 0.203 22 L C 2.424 179.187 176.870 -0.179 0.000 1.078 22 L CA 1.524 56.182 54.840 -0.304 0.000 0.780 22 L CB -1.005 40.831 42.059 -0.372 0.000 0.939 22 L HN 0.265 nan 8.230 nan 0.000 0.451 23 S N -0.939 114.687 115.700 -0.124 0.000 2.436 23 S HA -0.135 4.338 4.470 0.005 0.000 0.228 23 S C 0.980 175.526 174.600 -0.090 0.000 1.014 23 S CA 0.086 58.250 58.200 -0.061 0.000 0.950 23 S CB -0.136 63.071 63.200 0.012 0.000 0.784 23 S HN 0.487 nan 8.310 nan 0.000 0.504 24 Q N 0.641 120.338 119.800 -0.171 0.000 2.480 24 Q HA -0.149 4.194 4.340 0.005 0.000 0.265 24 Q C -1.009 174.956 176.000 -0.059 0.000 1.072 24 Q CA 0.499 56.181 55.803 -0.201 0.000 1.018 24 Q CB -2.048 26.578 28.738 -0.187 0.000 1.433 24 Q HN 0.607 nan 8.270 nan 0.000 0.513 25 N N 1.588 120.303 118.700 0.025 0.000 2.482 25 N HA 0.082 4.825 4.740 0.005 0.000 0.260 25 N C -0.143 175.488 175.510 0.202 0.000 1.236 25 N CA -0.114 52.995 53.050 0.098 0.000 0.938 25 N CB 0.477 39.034 38.487 0.117 0.000 1.128 25 N HN 0.146 nan 8.380 nan 0.000 0.448 26 D N 0.431 120.927 120.400 0.161 0.000 2.658 26 D HA -0.140 4.503 4.640 0.005 0.000 0.230 26 D C 1.378 177.793 176.300 0.192 0.000 1.118 26 D CA 0.068 54.172 54.000 0.172 0.000 0.848 26 D CB 0.401 41.254 40.800 0.089 0.000 1.160 26 D HN 0.365 nan 8.370 nan 0.000 0.497 27 I N 4.458 125.104 120.570 0.126 0.000 2.264 27 I HA -0.228 3.945 4.170 0.005 0.000 0.248 27 I C 1.956 178.018 176.117 -0.091 0.000 1.111 27 I CA 1.875 63.069 61.300 -0.177 0.000 1.382 27 I CB -0.406 37.200 38.000 -0.657 0.000 1.060 27 I HN 0.581 nan 8.210 nan 0.000 0.418 28 A N -0.449 122.351 122.820 -0.034 0.000 1.972 28 A HA -0.191 4.133 4.320 0.005 0.000 0.219 28 A C 1.999 179.634 177.584 0.085 0.000 1.169 28 A CA 1.961 54.005 52.037 0.011 0.000 0.635 28 A CB -0.712 18.292 19.000 0.006 0.000 0.810 28 A HN 0.479 nan 8.150 nan 0.000 0.446 29 D N -0.491 119.961 120.400 0.086 0.000 2.162 29 D HA -0.042 4.601 4.640 0.005 0.000 0.203 29 D C 2.090 178.499 176.300 0.181 0.000 0.967 29 D CA 1.051 55.122 54.000 0.119 0.000 0.840 29 D CB -0.250 40.597 40.800 0.079 0.000 0.972 29 D HN 0.196 nan 8.370 nan 0.000 0.482 30 V N 1.378 121.389 119.914 0.162 0.000 2.287 30 V HA -0.238 3.885 4.120 0.005 0.000 0.248 30 V C 2.494 178.725 176.094 0.229 0.000 1.053 30 V CA 1.909 64.324 62.300 0.192 0.000 1.027 30 V CB -0.407 31.519 31.823 0.170 0.000 0.646 30 V HN 0.247 nan 8.190 nan 0.000 0.447 31 E N -0.745 119.551 120.200 0.160 0.000 2.051 31 E HA -0.289 4.064 4.350 0.005 0.000 0.192 31 E C 2.240 179.016 176.600 0.293 0.000 0.991 31 E CA 1.860 58.385 56.400 0.209 0.000 0.799 31 E CB -0.337 29.408 29.700 0.074 0.000 0.748 31 E HN 0.698 nan 8.360 nan 0.000 0.449 32 Y N 1.276 121.658 120.300 0.137 0.000 2.145 32 Y HA -0.227 4.326 4.550 0.005 0.000 0.286 32 Y C 2.340 178.315 175.900 0.125 0.000 1.145 32 Y CA 2.209 60.378 58.100 0.115 0.000 1.148 32 Y CB -0.003 38.500 38.460 0.072 0.000 0.981 32 Y HN 0.107 nan 8.280 nan 0.000 0.507 33 Q N -1.103 118.919 119.800 0.369 0.000 2.119 33 Q HA -0.188 4.155 4.340 0.005 0.000 0.201 33 Q C 2.112 178.195 176.000 0.140 0.000 0.972 33 Q CA 1.637 57.594 55.803 0.257 0.000 0.847 33 Q CB -0.352 28.530 28.738 0.239 0.000 0.903 33 Q HN 0.560 nan 8.270 nan 0.000 0.433 34 F N 1.095 121.091 119.950 0.077 0.000 2.084 34 F HA -0.173 4.357 4.527 0.005 0.000 0.296 34 F C 1.840 177.600 175.800 -0.067 0.000 1.111 34 F CA 1.210 59.233 58.000 0.038 0.000 1.224 34 F CB 0.006 39.085 39.000 0.131 0.000 0.991 34 F HN -0.051 nan 8.300 nan 0.000 0.471 35 L N -0.473 120.833 121.223 0.138 0.000 2.141 35 L HA -0.158 4.185 4.340 0.005 0.000 0.209 35 L C 2.682 179.446 176.870 -0.177 0.000 1.094 35 L CA 0.954 55.768 54.840 -0.044 0.000 0.763 35 L CB -1.068 40.974 42.059 -0.029 0.000 0.908 35 L HN 0.231 nan 8.230 nan 0.000 0.437 36 A N -0.018 122.658 122.820 -0.240 0.000 1.855 36 A HA -0.238 4.085 4.320 0.005 0.000 0.215 36 A C 2.273 179.765 177.584 -0.153 0.000 1.191 36 A CA 1.834 53.731 52.037 -0.234 0.000 0.613 36 A CB -0.435 18.413 19.000 -0.253 0.000 0.829 36 A HN 0.429 nan 8.150 nan 0.000 0.442 37 E N -0.749 119.362 120.200 -0.148 0.000 2.051 37 E HA -0.086 4.267 4.350 0.005 0.000 0.189 37 E C 0.415 176.883 176.600 -0.219 0.000 0.979 37 E CA 0.223 56.534 56.400 -0.148 0.000 0.803 37 E CB -0.053 29.579 29.700 -0.114 0.000 0.761 37 E HN 0.493 nan 8.360 nan 0.000 0.451 38 Q N 1.270 120.845 119.800 -0.375 0.000 2.443 38 Q HA 0.039 4.382 4.340 0.005 0.000 0.232 38 Q C -0.585 175.255 176.000 -0.266 0.000 1.026 38 Q CA 0.088 55.632 55.803 -0.432 0.000 0.924 38 Q CB 0.683 28.890 28.738 -0.885 0.000 1.256 38 Q HN 0.147 nan 8.270 nan 0.000 0.519 39 D N 1.027 121.310 120.400 -0.195 0.000 2.422 39 D HA 0.122 4.765 4.640 0.005 0.000 0.227 39 D C 0.077 176.315 176.300 -0.103 0.000 1.190 39 D CA -0.363 53.565 54.000 -0.121 0.000 0.905 39 D CB 0.240 40.990 40.800 -0.084 0.000 1.034 39 D HN 0.287 nan 8.370 nan 0.000 0.507 40 V N 2.090 121.943 119.914 -0.102 0.000 3.099 40 V HA 0.144 4.267 4.120 0.005 0.000 0.356 40 V C 1.738 177.801 176.094 -0.051 0.000 1.364 40 V CA -0.251 62.002 62.300 -0.078 0.000 1.229 40 V CB -0.521 31.233 31.823 -0.116 0.000 1.227 40 V HN 0.446 nan 8.190 nan 0.000 0.493 41 K N 1.718 122.093 120.400 -0.041 0.000 2.281 41 K HA -0.177 4.146 4.320 0.005 0.000 0.203 41 K C 0.856 177.448 176.600 -0.014 0.000 1.046 41 K CA 2.133 58.403 56.287 -0.027 0.000 0.938 41 K CB -0.278 32.207 32.500 -0.025 0.000 0.737 41 K HN 0.645 nan 8.250 nan 0.000 0.458 42 D N 0.285 120.680 120.400 -0.009 0.000 2.479 42 D HA 0.088 4.732 4.640 0.005 0.000 0.218 42 D C -0.323 175.985 176.300 0.012 0.000 1.177 42 D CA -0.486 53.515 54.000 0.002 0.000 0.830 42 D CB 0.278 41.081 40.800 0.005 0.000 1.014 42 D HN -0.001 nan 8.370 nan 0.000 0.503 43 V N 1.089 121.007 119.914 0.007 0.000 2.481 43 V HA 0.188 4.311 4.120 0.005 0.000 0.286 43 V C 0.099 176.218 176.094 0.042 0.000 1.042 43 V CA -0.938 61.375 62.300 0.021 0.000 0.928 43 V CB 1.655 33.464 31.823 -0.024 0.000 0.986 43 V HN 0.028 nan 8.190 nan 0.000 0.462 44 D N 3.823 124.271 120.400 0.080 0.000 2.398 44 D HA 0.082 4.725 4.640 0.005 0.000 0.250 44 D C 0.901 177.306 176.300 0.174 0.000 1.287 44 D CA 0.214 54.280 54.000 0.109 0.000 0.992 44 D CB 1.103 41.964 40.800 0.100 0.000 1.071 44 D HN 0.255 nan 8.370 nan 0.000 0.514 45 V N 4.487 124.476 119.914 0.126 0.000 2.358 45 V HA -0.195 3.928 4.120 0.005 0.000 0.246 45 V C 2.332 178.550 176.094 0.208 0.000 1.047 45 V CA 0.650 63.038 62.300 0.147 0.000 1.035 45 V CB -0.426 31.439 31.823 0.070 0.000 0.658 45 V HN 0.541 nan 8.190 nan 0.000 0.452 46 L N -0.490 120.828 121.223 0.158 0.000 2.012 46 L HA -0.233 4.111 4.340 0.005 0.000 0.210 46 L C 2.345 179.311 176.870 0.161 0.000 1.073 46 L CA 2.402 57.325 54.840 0.139 0.000 0.748 46 L CB -1.238 40.891 42.059 0.116 0.000 0.891 46 L HN 0.476 nan 8.230 nan 0.000 0.431 47 Y N -0.763 119.589 120.300 0.086 0.000 2.293 47 Y HA -0.305 4.248 4.550 0.005 0.000 0.291 47 Y C 2.511 178.453 175.900 0.070 0.000 1.137 47 Y CA 1.615 59.760 58.100 0.074 0.000 1.202 47 Y CB -0.453 38.055 38.460 0.079 0.000 0.990 47 Y HN 0.230 nan 8.280 nan 0.000 0.537 48 F N 0.954 120.924 119.950 0.034 0.000 2.095 48 F HA -0.219 4.310 4.527 0.005 0.000 0.298 48 F C 2.258 177.956 175.800 -0.169 0.000 1.104 48 F CA 1.865 59.819 58.000 -0.077 0.000 1.232 48 F CB -0.397 38.589 39.000 -0.023 0.000 0.987 48 F HN -0.128 nan 8.300 nan 0.000 0.475 49 R N 0.406 120.847 120.500 -0.098 0.000 2.096 49 R HA -0.151 4.192 4.340 0.005 0.000 0.235 49 R C 2.064 178.170 176.300 -0.323 0.000 1.127 49 R CA 1.782 57.746 56.100 -0.226 0.000 0.968 49 R CB -0.769 29.514 30.300 -0.028 0.000 0.861 49 R HN 0.478 nan 8.270 nan 0.000 0.440 50 E N 0.728 120.759 120.200 -0.283 0.000 2.152 50 E HA -0.065 4.288 4.350 0.005 0.000 0.192 50 E C 2.131 178.411 176.600 -0.533 0.000 0.983 50 E CA 0.557 56.772 56.400 -0.308 0.000 0.818 50 E CB 0.008 29.599 29.700 -0.182 0.000 0.758 50 E HN 0.255 nan 8.360 nan 0.000 0.467 51 L N 0.327 121.156 121.223 -0.657 0.000 2.027 51 L HA -0.203 4.140 4.340 0.005 0.000 0.206 51 L C 2.307 178.730 176.870 -0.745 0.000 1.074 51 L CA 0.552 54.940 54.840 -0.754 0.000 0.745 51 L CB -0.284 41.425 42.059 -0.583 0.000 0.898 51 L HN 0.179 nan 8.230 nan 0.000 0.433 52 L N 0.024 120.812 121.223 -0.726 0.000 1.976 52 L HA -0.186 4.158 4.340 0.005 0.000 0.209 52 L C 2.787 179.283 176.870 -0.623 0.000 1.071 52 L CA 2.174 56.592 54.840 -0.704 0.000 0.746 52 L CB -1.078 40.519 42.059 -0.770 0.000 0.890 52 L HN 0.181 nan 8.230 nan 0.000 0.432 53 A N -0.768 121.744 122.820 -0.513 0.000 1.917 53 A HA -0.184 4.139 4.320 0.005 0.000 0.219 53 A C 2.345 179.676 177.584 -0.422 0.000 1.182 53 A CA 1.913 53.710 52.037 -0.399 0.000 0.633 53 A CB -1.447 17.388 19.000 -0.276 0.000 0.819 53 A HN 0.500 nan 8.150 nan 0.000 0.448 54 G N -1.337 107.101 108.800 -0.605 0.000 2.421 54 G HA2 0.025 3.988 3.960 0.005 0.000 0.217 54 G HA3 0.025 3.988 3.960 0.005 0.000 0.217 54 G C 1.399 175.924 174.900 -0.626 0.000 1.143 54 G CA 1.167 45.793 45.100 -0.790 0.000 0.784 54 G HN 0.341 nan 8.290 nan 0.000 0.541 55 V N 0.786 120.335 119.914 -0.607 0.000 2.599 55 V HA 0.129 4.252 4.120 0.005 0.000 0.245 55 V C 3.137 179.062 176.094 -0.282 0.000 1.046 55 V CA 1.464 63.560 62.300 -0.340 0.000 1.065 55 V CB -0.024 31.611 31.823 -0.313 0.000 0.703 55 V HN 0.412 nan 8.190 nan 0.000 0.464 56 A N 0.768 123.281 122.820 -0.512 0.000 1.930 56 A HA -0.195 4.128 4.320 0.005 0.000 0.217 56 A C 2.371 179.831 177.584 -0.206 0.000 1.175 56 A CA 2.345 53.995 52.037 -0.645 0.000 0.627 56 A CB -0.743 17.675 19.000 -0.971 0.000 0.815 56 A HN 0.606 nan 8.150 nan 0.000 0.443 57 T N -3.799 110.656 114.554 -0.165 0.000 3.081 57 T HA 0.106 4.459 4.350 0.005 0.000 0.255 57 T C 0.652 175.358 174.700 0.010 0.000 1.113 57 T CA 1.040 63.105 62.100 -0.058 0.000 1.082 57 T CB -0.364 68.461 68.868 -0.072 0.000 0.939 57 T HN 0.454 nan 8.240 nan 0.000 0.506 58 N N 0.235 118.955 118.700 0.035 0.000 2.299 58 N HA 0.223 4.966 4.740 0.005 0.000 0.246 58 N C 0.971 176.588 175.510 0.178 0.000 1.254 58 N CA -0.088 53.039 53.050 0.128 0.000 0.879 58 N CB 0.738 39.335 38.487 0.184 0.000 1.214 58 N HN 0.163 nan 8.380 nan 0.000 0.510 59 T N 0.026 114.669 114.554 0.149 0.000 2.652 59 T HA -0.227 4.127 4.350 0.005 0.000 0.267 59 T C 2.155 176.937 174.700 0.137 0.000 1.039 59 T CA 1.676 63.875 62.100 0.165 0.000 1.153 59 T CB -0.289 68.724 68.868 0.242 0.000 0.863 59 T HN 0.379 nan 8.240 nan 0.000 0.428 60 A N 0.303 123.201 122.820 0.130 0.000 1.972 60 A HA -0.075 4.248 4.320 0.005 0.000 0.219 60 A C 2.112 179.766 177.584 0.117 0.000 1.169 60 A CA 1.549 53.647 52.037 0.101 0.000 0.635 60 A CB -0.965 18.088 19.000 0.088 0.000 0.810 60 A HN 0.662 nan 8.150 nan 0.000 0.446 61 Y N 0.437 120.764 120.300 0.044 0.000 2.184 61 Y HA -0.104 4.450 4.550 0.006 0.000 0.290 61 Y C 1.912 177.842 175.900 0.050 0.000 1.129 61 Y CA 1.751 59.875 58.100 0.041 0.000 1.144 61 Y CB -0.220 38.265 38.460 0.042 0.000 0.995 61 Y HN 0.207 nan 8.280 nan 0.000 0.513 62 L N 0.072 121.306 121.223 0.018 0.000 2.017 62 L HA -0.247 4.096 4.340 0.005 0.000 0.208 62 L C 2.053 178.878 176.870 -0.075 0.000 1.073 62 L CA 1.618 56.426 54.840 -0.052 0.000 0.745 62 L CB -0.714 41.403 42.059 0.097 0.000 0.894 62 L HN 0.200 nan 8.230 nan 0.000 0.432 63 D N 0.287 120.678 120.400 -0.014 0.000 2.182 63 D HA -0.143 4.500 4.640 0.005 0.000 0.201 63 D C 2.142 178.409 176.300 -0.055 0.000 0.986 63 D CA 1.450 55.444 54.000 -0.011 0.000 0.847 63 D CB -0.383 40.426 40.800 0.015 0.000 0.942 63 D HN 0.392 nan 8.370 nan 0.000 0.467 64 G N 0.581 109.322 108.800 -0.099 0.000 2.422 64 G HA2 -0.164 3.799 3.960 0.005 0.000 0.218 64 G HA3 -0.164 3.799 3.960 0.005 0.000 0.218 64 G C 1.618 176.423 174.900 -0.158 0.000 1.140 64 G CA 0.092 45.118 45.100 -0.123 0.000 0.775 64 G HN 0.286 nan 8.290 nan 0.000 0.545 65 L N -0.584 120.519 121.223 -0.201 0.000 2.465 65 L HA 0.214 4.558 4.340 0.005 0.000 0.224 65 L C 2.613 179.491 176.870 0.013 0.000 1.145 65 L CA 0.366 55.133 54.840 -0.122 0.000 0.834 65 L CB -0.133 41.824 42.059 -0.170 0.000 0.944 65 L HN 0.252 nan 8.230 nan 0.000 0.451 66 M N -1.173 118.416 119.600 -0.018 0.000 2.838 66 M HA -0.005 4.478 4.480 0.005 0.000 0.251 66 M C 2.036 178.316 176.300 -0.033 0.000 1.393 66 M CA 0.605 55.935 55.300 0.050 0.000 1.196 66 M CB 0.373 32.995 32.600 0.036 0.000 1.276 66 M HN -0.018 nan 8.290 nan 0.000 0.541 67 K N 0.670 121.014 120.400 -0.093 0.000 2.089 67 K HA -0.186 4.137 4.320 0.005 0.000 0.210 67 K C -1.004 175.471 176.600 -0.209 0.000 1.048 67 K CA 1.584 57.806 56.287 -0.108 0.000 0.926 67 K CB -1.449 30.996 32.500 -0.092 0.000 0.714 67 K HN 0.287 nan 8.250 nan 0.000 0.448 68 P HA -0.142 nan 4.420 nan 0.000 0.223 68 P C 0.440 177.387 177.300 -0.588 0.000 1.144 68 P CA 1.230 63.964 63.100 -0.611 0.000 0.783 68 P CB 0.026 31.128 31.700 -0.996 0.000 0.771 69 Y N -1.985 118.306 120.300 -0.015 0.000 2.444 69 Y HA 0.243 4.796 4.550 0.005 0.000 0.249 69 Y C 1.092 176.981 175.900 -0.017 0.000 1.134 69 Y CA -0.693 57.390 58.100 -0.029 0.000 1.261 69 Y CB -0.693 37.732 38.460 -0.058 0.000 1.143 69 Y HN -0.165 nan 8.280 nan 0.000 0.523 70 L N 0.477 121.756 121.223 0.093 0.000 2.371 70 L HA 0.227 4.570 4.340 0.005 0.000 0.272 70 L C 1.378 178.319 176.870 0.118 0.000 1.124 70 L CA -0.197 54.734 54.840 0.152 0.000 0.816 70 L CB 1.074 43.229 42.059 0.160 0.000 1.129 70 L HN 0.047 nan 8.230 nan 0.000 0.448 71 S N 0.606 116.400 115.700 0.156 0.000 2.603 71 S HA 0.173 4.646 4.470 0.005 0.000 0.220 71 S C 0.585 175.225 174.600 0.066 0.000 0.967 71 S CA -0.182 58.077 58.200 0.098 0.000 0.920 71 S CB 0.041 63.303 63.200 0.104 0.000 0.773 71 S HN 0.688 nan 8.310 nan 0.000 0.529 72 R N -0.557 119.986 120.500 0.071 0.000 2.831 72 R HA 0.621 4.964 4.340 0.005 0.000 0.266 72 R C -1.005 175.313 176.300 0.030 0.000 1.051 72 R CA -0.815 55.308 56.100 0.039 0.000 0.943 72 R CB 0.724 31.038 30.300 0.025 0.000 1.228 72 R HN 0.161 nan 8.270 nan 0.000 0.467 73 L N 2.225 123.455 121.223 0.012 0.000 2.483 73 L HA 0.040 4.383 4.340 0.005 0.000 0.275 73 L C 1.649 178.527 176.870 0.012 0.000 1.220 73 L CA 0.165 55.008 54.840 0.005 0.000 0.833 73 L CB 0.300 42.356 42.059 -0.006 0.000 1.102 73 L HN 0.577 nan 8.230 nan 0.000 0.490 74 L N 2.049 123.278 121.223 0.010 0.000 2.042 74 L HA -0.193 4.150 4.340 0.005 0.000 0.210 74 L C 2.400 179.273 176.870 0.004 0.000 1.076 74 L CA 1.614 56.464 54.840 0.017 0.000 0.749 74 L CB -0.264 41.800 42.059 0.008 0.000 0.893 74 L HN 0.836 nan 8.230 nan 0.000 0.432 75 E N -0.577 119.616 120.200 -0.011 0.000 2.516 75 E HA -0.238 4.115 4.350 0.005 0.000 0.199 75 E C 1.289 177.873 176.600 -0.026 0.000 1.069 75 E CA 0.553 56.938 56.400 -0.024 0.000 0.876 75 E CB -0.190 29.490 29.700 -0.033 0.000 0.843 75 E HN 0.606 nan 8.360 nan 0.000 0.530 76 E N 0.321 120.508 120.200 -0.022 0.000 2.474 76 E HA 0.070 4.423 4.350 0.005 0.000 0.194 76 E C -0.060 176.508 176.600 -0.052 0.000 1.041 76 E CA -0.333 56.047 56.400 -0.034 0.000 0.874 76 E CB 0.327 30.008 29.700 -0.032 0.000 0.914 76 E HN 0.106 nan 8.360 nan 0.000 0.498 77 L N 0.804 122.005 121.223 -0.037 0.000 2.397 77 L HA 0.211 4.554 4.340 0.005 0.000 0.271 77 L C 0.768 177.618 176.870 -0.033 0.000 1.148 77 L CA 0.314 55.124 54.840 -0.051 0.000 0.825 77 L CB 1.047 43.119 42.059 0.021 0.000 1.117 77 L HN -0.062 nan 8.230 nan 0.000 0.456 78 G N 2.666 111.439 108.800 -0.045 0.000 2.484 78 G HA2 0.031 3.994 3.960 0.005 0.000 0.235 78 G HA3 0.031 3.994 3.960 0.005 0.000 0.235 78 G C 0.539 175.473 174.900 0.056 0.000 1.282 78 G CA -0.418 44.687 45.100 0.009 0.000 0.857 78 G HN 0.738 nan 8.290 nan 0.000 0.571 79 Q N 1.101 120.956 119.800 0.092 0.000 2.061 79 Q HA -0.139 4.204 4.340 0.005 0.000 0.204 79 Q C 2.944 179.058 176.000 0.190 0.000 0.984 79 Q CA 1.246 57.115 55.803 0.110 0.000 0.846 79 Q CB -0.733 28.055 28.738 0.082 0.000 0.902 79 Q HN 0.463 nan 8.270 nan 0.000 0.421 80 V N 1.430 121.489 119.914 0.242 0.000 2.295 80 V HA -0.248 3.875 4.120 0.005 0.000 0.246 80 V C 2.195 178.374 176.094 0.143 0.000 1.049 80 V CA 1.881 64.293 62.300 0.186 0.000 1.024 80 V CB -0.583 31.325 31.823 0.142 0.000 0.648 80 V HN 0.372 nan 8.190 nan 0.000 0.447 81 E N -0.112 120.169 120.200 0.136 0.000 2.097 81 E HA -0.325 4.029 4.350 0.005 0.000 0.196 81 E C 2.273 178.962 176.600 0.149 0.000 1.000 81 E CA 1.864 58.355 56.400 0.153 0.000 0.804 81 E CB -0.175 29.607 29.700 0.136 0.000 0.740 81 E HN 0.503 nan 8.360 nan 0.000 0.454 82 K N 0.206 120.678 120.400 0.120 0.000 2.026 82 K HA -0.147 4.176 4.320 0.005 0.000 0.208 82 K C 2.066 178.724 176.600 0.097 0.000 1.048 82 K CA 1.211 57.559 56.287 0.103 0.000 0.929 82 K CB -0.126 32.416 32.500 0.070 0.000 0.713 82 K HN 0.113 nan 8.250 nan 0.000 0.439 83 A N 0.379 123.257 122.820 0.097 0.000 1.883 83 A HA -0.144 4.179 4.320 0.005 0.000 0.217 83 A C 2.251 179.870 177.584 0.059 0.000 1.186 83 A CA 1.854 53.938 52.037 0.077 0.000 0.624 83 A CB -0.809 18.236 19.000 0.074 0.000 0.822 83 A HN 0.159 nan 8.150 nan 0.000 0.444 84 V N -0.039 119.921 119.914 0.076 0.000 2.287 84 V HA -0.281 3.842 4.120 0.005 0.000 0.248 84 V C 2.587 178.729 176.094 0.080 0.000 1.053 84 V CA 2.098 64.448 62.300 0.083 0.000 1.027 84 V CB -0.824 31.069 31.823 0.116 0.000 0.646 84 V HN 0.562 nan 8.190 nan 0.000 0.447 85 L N -0.773 120.504 121.223 0.090 0.000 2.046 85 L HA -0.174 4.169 4.340 0.005 0.000 0.208 85 L C 2.788 179.700 176.870 0.069 0.000 1.077 85 L CA 1.648 56.534 54.840 0.076 0.000 0.747 85 L CB -0.510 41.605 42.059 0.092 0.000 0.896 85 L HN 0.216 nan 8.230 nan 0.000 0.432 86 R N -0.089 120.455 120.500 0.074 0.000 2.081 86 R HA -0.154 4.189 4.340 0.005 0.000 0.235 86 R C 2.277 178.626 176.300 0.081 0.000 1.131 86 R CA 1.474 57.619 56.100 0.074 0.000 0.960 86 R CB -0.426 29.916 30.300 0.070 0.000 0.856 86 R HN 0.288 nan 8.270 nan 0.000 0.436 87 I N 0.440 121.043 120.570 0.055 0.000 2.163 87 I HA -0.316 3.857 4.170 0.005 0.000 0.243 87 I C 2.568 178.757 176.117 0.120 0.000 1.085 87 I CA 1.447 62.785 61.300 0.063 0.000 1.347 87 I CB -0.362 37.659 38.000 0.035 0.000 1.044 87 I HN 0.239 nan 8.210 nan 0.000 0.408 88 A N 0.729 123.600 122.820 0.084 0.000 1.873 88 A HA -0.139 4.184 4.320 0.005 0.000 0.215 88 A C 2.273 179.889 177.584 0.053 0.000 1.186 88 A CA 1.368 53.440 52.037 0.058 0.000 0.616 88 A CB -0.858 18.154 19.000 0.021 0.000 0.823 88 A HN 0.375 nan 8.150 nan 0.000 0.442 89 L N -2.094 119.166 121.223 0.062 0.000 2.093 89 L HA -0.180 4.163 4.340 0.005 0.000 0.208 89 L C 2.584 179.508 176.870 0.091 0.000 1.085 89 L CA 1.688 56.559 54.840 0.052 0.000 0.755 89 L CB -0.696 41.386 42.059 0.040 0.000 0.904 89 L HN 0.596 nan 8.230 nan 0.000 0.435 90 Y N 1.276 121.589 120.300 0.022 0.000 2.128 90 Y HA -0.304 4.249 4.550 0.005 0.000 0.284 90 Y C 2.478 178.397 175.900 0.032 0.000 1.154 90 Y CA 1.915 60.032 58.100 0.028 0.000 1.149 90 Y CB -0.155 38.295 38.460 -0.016 0.000 0.976 90 Y HN 0.176 nan 8.280 nan 0.000 0.505 91 E N 0.109 120.340 120.200 0.051 0.000 2.051 91 E HA -0.227 4.126 4.350 0.005 0.000 0.192 91 E C 2.207 178.772 176.600 -0.059 0.000 0.991 91 E CA 1.631 58.023 56.400 -0.013 0.000 0.799 91 E CB -0.356 29.411 29.700 0.113 0.000 0.748 91 E HN 0.493 nan 8.360 nan 0.000 0.449 92 L N 0.799 122.006 121.223 -0.027 0.000 2.083 92 L HA -0.193 4.150 4.340 0.005 0.000 0.209 92 L C 2.647 179.512 176.870 -0.009 0.000 1.083 92 L CA 1.505 56.338 54.840 -0.011 0.000 0.752 92 L CB -0.321 41.728 42.059 -0.016 0.000 0.899 92 L HN 0.196 nan 8.230 nan 0.000 0.433 93 S N -1.653 114.027 115.700 -0.033 0.000 2.470 93 S HA -0.001 4.472 4.470 0.005 0.000 0.222 93 S C 1.767 176.317 174.600 -0.083 0.000 1.024 93 S CA 0.150 58.349 58.200 -0.001 0.000 0.931 93 S CB 0.177 63.442 63.200 0.108 0.000 0.791 93 S HN 0.179 nan 8.310 nan 0.000 0.513 94 K N 0.078 120.319 120.400 -0.264 0.000 2.402 94 K HA 0.379 4.703 4.320 0.005 0.000 0.203 94 K C -0.198 176.220 176.600 -0.302 0.000 1.077 94 K CA 0.007 56.071 56.287 -0.372 0.000 1.051 94 K CB 0.755 32.791 32.500 -0.773 0.000 0.907 94 K HN -0.017 nan 8.250 nan 0.000 0.554 95 R N 0.509 120.880 120.500 -0.215 0.000 2.415 95 R HA 0.152 4.495 4.340 0.005 0.000 0.292 95 R C 0.260 176.552 176.300 -0.013 0.000 1.295 95 R CA -0.066 55.987 56.100 -0.080 0.000 1.137 95 R CB 0.851 31.146 30.300 -0.008 0.000 1.135 95 R HN 0.143 nan 8.270 nan 0.000 0.560 96 S N 0.056 115.753 115.700 -0.005 0.000 2.481 96 S HA -0.122 4.351 4.470 0.005 0.000 0.231 96 S C 1.026 175.640 174.600 0.023 0.000 0.996 96 S CA 0.910 59.117 58.200 0.011 0.000 0.942 96 S CB 0.076 63.280 63.200 0.006 0.000 0.768 96 S HN 0.523 nan 8.310 nan 0.000 0.520 97 D N 1.206 121.625 120.400 0.030 0.000 2.349 97 D HA 0.019 4.663 4.640 0.005 0.000 0.224 97 D C 0.110 176.425 176.300 0.025 0.000 1.029 97 D CA 0.036 54.053 54.000 0.029 0.000 0.879 97 D CB -0.136 40.685 40.800 0.036 0.000 0.906 97 D HN 0.331 nan 8.370 nan 0.000 0.528 98 V N 1.840 121.778 119.914 0.040 0.000 2.384 98 V HA 0.313 4.436 4.120 0.005 0.000 0.287 98 V C -2.236 173.885 176.094 0.045 0.000 1.020 98 V CA -1.677 60.647 62.300 0.039 0.000 0.850 98 V CB 1.723 33.588 31.823 0.069 0.000 0.987 98 V HN -0.075 nan 8.190 nan 0.000 0.436 99 P HA 0.139 nan 4.420 nan 0.000 0.271 99 P C 0.442 177.804 177.300 0.103 0.000 1.218 99 P CA -0.121 63.024 63.100 0.074 0.000 0.780 99 P CB 0.609 32.345 31.700 0.059 0.000 0.901 100 Y N 3.170 123.471 120.300 0.002 0.000 2.030 100 Y HA -0.369 4.183 4.550 0.004 0.000 0.272 100 Y C 1.982 177.885 175.900 0.004 0.000 1.185 100 Y CA 2.107 60.208 58.100 0.001 0.000 1.120 100 Y CB -0.285 38.172 38.460 -0.005 0.000 0.955 100 Y HN 0.273 nan 8.280 nan 0.000 0.495 101 K N -0.803 119.697 120.400 0.167 0.000 2.097 101 K HA -0.160 4.163 4.320 0.005 0.000 0.206 101 K C 1.944 178.543 176.600 -0.002 0.000 1.049 101 K CA 1.598 57.928 56.287 0.071 0.000 0.933 101 K CB -0.401 32.163 32.500 0.106 0.000 0.717 101 K HN 0.217 nan 8.250 nan 0.000 0.442 102 V N 1.316 121.237 119.914 0.013 0.000 2.295 102 V HA -0.285 3.838 4.120 0.005 0.000 0.246 102 V C 2.335 178.423 176.094 -0.010 0.000 1.049 102 V CA 2.095 64.398 62.300 0.005 0.000 1.024 102 V CB -0.727 31.104 31.823 0.012 0.000 0.648 102 V HN 0.383 nan 8.190 nan 0.000 0.447 103 A N -0.171 122.628 122.820 -0.034 0.000 1.877 103 A HA -0.192 4.131 4.320 0.005 0.000 0.216 103 A C 2.192 179.735 177.584 -0.068 0.000 1.186 103 A CA 2.085 54.098 52.037 -0.040 0.000 0.620 103 A CB -0.546 18.413 19.000 -0.068 0.000 0.822 103 A HN 0.501 nan 8.150 nan 0.000 0.443 104 I N -0.504 119.980 120.570 -0.143 0.000 2.202 104 I HA -0.238 3.935 4.170 0.005 0.000 0.242 104 I C 2.438 178.527 176.117 -0.048 0.000 1.091 104 I CA 1.682 62.904 61.300 -0.131 0.000 1.368 104 I CB -0.363 37.507 38.000 -0.217 0.000 1.058 104 I HN 0.429 nan 8.210 nan 0.000 0.410 105 N N 0.690 119.372 118.700 -0.031 0.000 2.120 105 N HA -0.208 4.535 4.740 0.005 0.000 0.188 105 N C 1.796 177.314 175.510 0.014 0.000 1.024 105 N CA 1.322 54.371 53.050 -0.002 0.000 0.852 105 N CB 0.034 38.522 38.487 0.001 0.000 1.003 105 N HN 0.188 nan 8.380 nan 0.000 0.424 106 E N 0.035 120.247 120.200 0.020 0.000 2.110 106 E HA -0.121 4.232 4.350 0.005 0.000 0.193 106 E C 1.869 178.506 176.600 0.062 0.000 0.988 106 E CA 0.982 57.409 56.400 0.045 0.000 0.804 106 E CB -0.400 29.334 29.700 0.056 0.000 0.745 106 E HN 0.516 nan 8.360 nan 0.000 0.458 107 A N 1.462 124.312 122.820 0.050 0.000 1.873 107 A HA -0.141 4.183 4.320 0.005 0.000 0.215 107 A C 2.326 179.960 177.584 0.083 0.000 1.186 107 A CA 1.029 53.105 52.037 0.066 0.000 0.616 107 A CB -0.687 18.336 19.000 0.039 0.000 0.823 107 A HN 0.153 nan 8.150 nan 0.000 0.442 108 I N -0.178 120.431 120.570 0.065 0.000 2.194 108 I HA -0.269 3.904 4.170 0.005 0.000 0.246 108 I C 2.442 178.598 176.117 0.065 0.000 1.093 108 I CA 1.514 62.865 61.300 0.084 0.000 1.355 108 I CB -0.363 37.673 38.000 0.061 0.000 1.046 108 I HN 0.356 nan 8.210 nan 0.000 0.413 109 E N 0.568 120.795 120.200 0.045 0.000 2.107 109 E HA -0.108 4.245 4.350 0.005 0.000 0.191 109 E C 2.376 179.019 176.600 0.072 0.000 0.982 109 E CA 0.942 57.359 56.400 0.028 0.000 0.809 109 E CB -0.157 29.555 29.700 0.020 0.000 0.756 109 E HN 0.520 nan 8.360 nan 0.000 0.459 110 L N 0.599 121.899 121.223 0.129 0.000 2.046 110 L HA -0.128 4.215 4.340 0.005 0.000 0.208 110 L C 2.544 179.561 176.870 0.246 0.000 1.077 110 L CA 1.131 56.109 54.840 0.231 0.000 0.747 110 L CB -0.529 41.666 42.059 0.227 0.000 0.896 110 L HN 0.050 nan 8.230 nan 0.000 0.432 111 A N -0.076 122.857 122.820 0.188 0.000 2.015 111 A HA -0.181 4.142 4.320 0.005 0.000 0.219 111 A C 2.319 180.009 177.584 0.177 0.000 1.163 111 A CA 1.401 53.558 52.037 0.201 0.000 0.646 111 A CB -0.255 18.871 19.000 0.210 0.000 0.806 111 A HN 0.323 nan 8.150 nan 0.000 0.448 112 K N -0.081 120.386 120.400 0.113 0.000 2.001 112 K HA -0.066 4.257 4.320 0.005 0.000 0.208 112 K C 2.378 178.968 176.600 -0.017 0.000 1.048 112 K CA 1.572 57.880 56.287 0.034 0.000 0.932 112 K CB -0.204 32.252 32.500 -0.075 0.000 0.715 112 K HN 0.454 nan 8.250 nan 0.000 0.437 113 S N 0.771 116.427 115.700 -0.073 0.000 2.345 113 S HA -0.079 4.394 4.470 0.005 0.000 0.220 113 S C 1.658 176.047 174.600 -0.352 0.000 1.031 113 S CA 1.313 59.340 58.200 -0.289 0.000 0.996 113 S CB -0.239 62.663 63.200 -0.498 0.000 0.882 113 S HN 0.172 nan 8.310 nan 0.000 0.445 114 F N 1.321 121.286 119.950 0.025 0.000 2.749 114 F HA 0.397 4.927 4.527 0.005 0.000 0.300 114 F C 1.459 177.267 175.800 0.014 0.000 1.103 114 F CA -0.211 57.795 58.000 0.009 0.000 1.342 114 F CB -0.094 38.911 39.000 0.010 0.000 1.098 114 F HN 0.209 nan 8.300 nan 0.000 0.586 115 G N -0.659 108.245 108.800 0.174 0.000 3.175 115 G HA2 0.660 4.623 3.960 0.005 0.000 0.255 115 G HA3 0.660 4.623 3.960 0.005 0.000 0.255 115 G C -0.834 174.122 174.900 0.093 0.000 1.352 115 G CA -0.388 44.792 45.100 0.133 0.000 1.037 115 G HN 0.198 nan 8.290 nan 0.000 0.556 116 A N -0.846 122.022 122.820 0.080 0.000 2.327 116 A HA 0.457 4.780 4.320 0.005 0.000 0.255 116 A C 1.376 179.012 177.584 0.087 0.000 1.099 116 A CA 0.740 52.814 52.037 0.060 0.000 0.801 116 A CB 0.200 19.220 19.000 0.033 0.000 1.062 116 A HN 0.798 nan 8.150 nan 0.000 0.496 117 E N 0.296 120.538 120.200 0.071 0.000 2.068 117 E HA -0.245 4.108 4.350 0.005 0.000 0.207 117 E C 1.186 177.842 176.600 0.093 0.000 1.032 117 E CA 2.539 58.995 56.400 0.094 0.000 0.839 117 E CB -0.102 29.632 29.700 0.056 0.000 0.758 117 E HN 0.681 nan 8.360 nan 0.000 0.457 118 N N -0.517 118.191 118.700 0.013 0.000 2.461 118 N HA 0.047 4.790 4.740 0.005 0.000 0.188 118 N C 1.305 176.762 175.510 -0.089 0.000 1.134 118 N CA 0.412 53.416 53.050 -0.077 0.000 0.878 118 N CB 0.083 38.546 38.487 -0.040 0.000 0.972 118 N HN 0.024 nan 8.380 nan 0.000 0.456 119 S N 0.430 116.140 115.700 0.017 0.000 2.353 119 S HA -0.214 4.260 4.470 0.005 0.000 0.222 119 S C 1.670 176.344 174.600 0.124 0.000 1.035 119 S CA 1.648 59.906 58.200 0.097 0.000 1.025 119 S CB -0.317 62.964 63.200 0.134 0.000 0.902 119 S HN 0.725 nan 8.310 nan 0.000 0.440 120 H N 0.653 119.790 119.070 0.112 0.000 2.422 120 H HA 0.075 4.634 4.556 0.005 0.000 0.298 120 H C 1.872 177.249 175.328 0.081 0.000 1.098 120 H CA 1.542 57.644 56.048 0.090 0.000 1.315 120 H CB -0.248 29.550 29.762 0.060 0.000 1.382 120 H HN 0.275 nan 8.280 nan 0.000 0.523 121 K N -0.244 119.909 120.400 -0.412 0.000 2.057 121 K HA -0.080 4.243 4.320 0.005 0.000 0.206 121 K C 1.865 178.450 176.600 -0.025 0.000 1.050 121 K CA 1.295 57.459 56.287 -0.206 0.000 0.935 121 K CB -0.222 32.118 32.500 -0.266 0.000 0.715 121 K HN 0.265 nan 8.250 nan 0.000 0.439 122 F N 1.340 121.235 119.950 -0.091 0.000 2.146 122 F HA -0.193 4.336 4.527 0.003 0.000 0.298 122 F C 1.886 177.685 175.800 -0.002 0.000 1.096 122 F CA 1.033 59.014 58.000 -0.031 0.000 1.275 122 F CB -0.216 38.774 39.000 -0.018 0.000 1.008 122 F HN -0.288 nan 8.300 nan 0.000 0.480 123 V N 0.828 120.772 119.914 0.049 0.000 2.295 123 V HA -0.338 3.785 4.120 0.005 0.000 0.246 123 V C 2.186 178.217 176.094 -0.104 0.000 1.049 123 V CA 2.294 64.581 62.300 -0.022 0.000 1.024 123 V CB -0.988 30.908 31.823 0.121 0.000 0.648 123 V HN 0.461 nan 8.190 nan 0.000 0.447 124 N N 0.604 119.276 118.700 -0.047 0.000 2.166 124 N HA -0.107 4.636 4.740 0.005 0.000 0.186 124 N C 1.824 177.267 175.510 -0.111 0.000 1.019 124 N CA 1.601 54.620 53.050 -0.052 0.000 0.856 124 N CB -0.476 38.016 38.487 0.008 0.000 0.993 124 N HN 0.394 nan 8.380 nan 0.000 0.426 125 G N -0.149 108.556 108.800 -0.158 0.000 2.421 125 G HA2 -0.196 3.767 3.960 0.005 0.000 0.216 125 G HA3 -0.196 3.767 3.960 0.005 0.000 0.216 125 G C 1.552 176.308 174.900 -0.239 0.000 1.171 125 G CA 1.094 46.084 45.100 -0.183 0.000 0.775 125 G HN 0.241 nan 8.290 nan 0.000 0.543 126 V N 0.916 120.612 119.914 -0.363 0.000 2.307 126 V HA -0.086 4.037 4.120 0.005 0.000 0.245 126 V C 2.889 178.866 176.094 -0.195 0.000 1.045 126 V CA 1.349 63.474 62.300 -0.293 0.000 1.024 126 V CB -0.398 31.201 31.823 -0.374 0.000 0.651 126 V HN 0.329 nan 8.190 nan 0.000 0.449 127 L N -0.327 120.794 121.223 -0.170 0.000 2.141 127 L HA -0.147 4.196 4.340 0.005 0.000 0.209 127 L C 2.287 179.068 176.870 -0.149 0.000 1.094 127 L CA 1.207 55.962 54.840 -0.143 0.000 0.763 127 L CB -0.686 41.297 42.059 -0.127 0.000 0.908 127 L HN 0.341 nan 8.230 nan 0.000 0.437 128 D N 0.443 120.761 120.400 -0.137 0.000 2.178 128 D HA -0.154 4.489 4.640 0.005 0.000 0.201 128 D C 2.158 178.366 176.300 -0.154 0.000 0.980 128 D CA 1.225 55.163 54.000 -0.102 0.000 0.842 128 D CB 0.131 40.883 40.800 -0.080 0.000 0.948 128 D HN 0.305 nan 8.370 nan 0.000 0.472 129 K N 0.265 120.501 120.400 -0.273 0.000 2.067 129 K HA 0.134 4.457 4.320 0.005 0.000 0.203 129 K C 2.096 178.314 176.600 -0.637 0.000 1.048 129 K CA 0.906 56.893 56.287 -0.500 0.000 0.954 129 K CB 0.047 32.120 32.500 -0.712 0.000 0.737 129 K HN -0.026 nan 8.250 nan 0.000 0.444 130 A N 1.508 124.026 122.820 -0.503 0.000 1.872 130 A HA 0.012 4.335 4.320 0.005 0.000 0.214 130 A C 2.390 179.916 177.584 -0.097 0.000 1.187 130 A CA 1.528 53.404 52.037 -0.268 0.000 0.614 130 A CB -0.792 18.193 19.000 -0.024 0.000 0.826 130 A HN 0.278 nan 8.150 nan 0.000 0.442 131 A N 0.457 123.232 122.820 -0.074 0.000 1.883 131 A HA -0.078 4.245 4.320 0.005 0.000 0.217 131 A C 0.176 177.875 177.584 0.191 0.000 1.186 131 A CA 2.004 54.055 52.037 0.024 0.000 0.624 131 A CB -1.735 17.184 19.000 -0.136 0.000 0.822 131 A HN 0.456 nan 8.150 nan 0.000 0.444 132 P HA -0.077 nan 4.420 nan 0.000 0.218 132 P C 1.525 178.847 177.300 0.037 0.000 1.149 132 P CA 1.109 64.258 63.100 0.083 0.000 0.817 132 P CB -0.140 31.566 31.700 0.011 0.000 0.785 133 V N -0.459 119.466 119.914 0.019 0.000 2.427 133 V HA -0.194 3.929 4.120 0.005 0.000 0.248 133 V C 2.319 178.446 176.094 0.054 0.000 1.051 133 V CA 1.525 63.848 62.300 0.037 0.000 1.048 133 V CB -1.006 30.857 31.823 0.067 0.000 0.666 133 V HN 0.052 nan 8.190 nan 0.000 0.456 134 I N -0.800 119.808 120.570 0.064 0.000 2.353 134 I HA -0.080 4.094 4.170 0.005 0.000 0.248 134 I C 1.166 177.330 176.117 0.077 0.000 1.119 134 I CA 1.244 62.586 61.300 0.069 0.000 1.417 134 I CB -0.070 37.967 38.000 0.062 0.000 1.078 134 I HN 0.149 nan 8.210 nan 0.000 0.421 135 R N 0.353 120.916 120.500 0.105 0.000 2.513 135 R HA 0.236 4.579 4.340 0.005 0.000 0.283 135 R C -2.060 174.236 176.300 -0.006 0.000 1.535 135 R CA -1.402 54.745 56.100 0.078 0.000 1.315 135 R CB 1.094 31.495 30.300 0.168 0.000 1.163 135 R HN -0.060 nan 8.270 nan 0.000 0.573 136 P HA -0.199 nan 4.420 nan 0.000 0.216 136 P C 0.776 178.018 177.300 -0.098 0.000 1.153 136 P CA 1.361 64.433 63.100 -0.047 0.000 0.858 136 P CB 0.229 31.915 31.700 -0.024 0.000 0.789 137 N N -0.210 118.427 118.700 -0.104 0.000 2.512 137 N HA -0.127 4.616 4.740 0.005 0.000 0.183 137 N C 0.035 175.398 175.510 -0.245 0.000 1.073 137 N CA 0.583 53.554 53.050 -0.132 0.000 0.911 137 N CB -0.987 37.447 38.487 -0.089 0.000 0.964 137 N HN 0.065 nan 8.380 nan 0.000 0.447 138 K N -1.009 119.153 120.400 -0.396 0.000 3.162 138 K HA -0.204 4.119 4.320 0.005 0.000 0.268 138 K C -0.534 175.636 176.600 -0.716 0.000 1.062 138 K CA 0.590 56.288 56.287 -0.982 0.000 0.769 138 K CB -1.442 30.501 32.500 -0.927 0.000 1.274 138 K HN 0.488 nan 8.250 nan 0.000 0.478 139 K N 0.000 120.229 120.400 -0.285 0.000 2.780 139 K HA 0.000 4.323 4.320 0.005 0.000 0.191 139 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 139 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543