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 2trx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 D N 1.870 122.271 120.400 0.001 0.000 2.310 2 D HA -0.070 4.569 4.640 -0.002 0.000 0.212 2 D C 0.916 177.216 176.300 0.001 0.000 0.965 2 D CA 0.767 54.771 54.000 0.007 0.000 0.879 2 D CB 0.015 40.815 40.800 0.000 0.000 0.921 2 D HN 0.343 nan 8.370 nan 0.000 0.510 3 K N -0.143 120.248 120.400 -0.015 0.000 2.387 3 K HA 0.204 4.523 4.320 -0.002 0.000 0.203 3 K C 0.060 176.632 176.600 -0.046 0.000 1.030 3 K CA -0.437 55.837 56.287 -0.022 0.000 1.099 3 K CB 1.272 33.761 32.500 -0.019 0.000 0.863 3 K HN 0.091 nan 8.250 nan 0.000 0.529 4 I N 2.631 123.162 120.570 -0.064 0.000 2.331 4 I HA 0.166 4.335 4.170 -0.002 0.000 0.292 4 I C 0.219 176.241 176.117 -0.157 0.000 0.998 4 I CA -0.990 60.224 61.300 -0.144 0.000 1.267 4 I CB 0.653 38.516 38.000 -0.229 0.000 1.386 4 I HN -0.070 nan 8.210 nan 0.000 0.476 5 I N 6.442 126.913 120.570 -0.163 0.000 2.533 5 I HA 0.051 4.220 4.170 -0.002 0.000 0.284 5 I C 0.471 176.458 176.117 -0.216 0.000 1.109 5 I CA -0.226 61.000 61.300 -0.125 0.000 1.412 5 I CB -0.619 37.310 38.000 -0.117 0.000 1.396 5 I HN 0.398 nan 8.210 nan 0.000 0.543 6 H N 6.068 125.123 119.070 -0.026 0.000 2.620 6 H HA 0.486 5.041 4.556 -0.002 0.000 0.313 6 H C -0.095 175.232 175.328 -0.002 0.000 1.075 6 H CA -0.167 55.884 56.048 0.006 0.000 1.397 6 H CB 0.943 30.724 29.762 0.031 0.000 1.446 6 H HN 0.421 nan 8.280 nan 0.000 0.493 7 L N 2.329 123.588 121.223 0.060 0.000 2.358 7 L HA 0.537 4.876 4.340 -0.002 0.000 0.268 7 L C 0.591 177.523 176.870 0.103 0.000 1.032 7 L CA -0.730 54.141 54.840 0.052 0.000 0.805 7 L CB 1.653 43.725 42.059 0.022 0.000 1.253 7 L HN 0.698 nan 8.230 nan 0.000 0.452 8 T N -4.569 110.051 114.554 0.110 0.000 2.887 8 T HA 0.267 4.616 4.350 -0.002 0.000 0.292 8 T C 0.297 175.084 174.700 0.145 0.000 1.087 8 T CA -0.764 61.400 62.100 0.107 0.000 1.009 8 T CB 1.777 70.690 68.868 0.075 0.000 1.203 8 T HN 0.442 nan 8.240 nan 0.000 0.518 9 D N 0.568 121.030 120.400 0.104 0.000 2.123 9 D HA -0.100 4.540 4.640 -0.002 0.000 0.196 9 D C 1.387 177.757 176.300 0.117 0.000 0.992 9 D CA 1.399 55.456 54.000 0.096 0.000 0.833 9 D CB -0.107 40.725 40.800 0.054 0.000 0.954 9 D HN 0.591 nan 8.370 nan 0.000 0.455 10 D N -0.367 120.087 120.400 0.091 0.000 2.224 10 D HA -0.069 4.570 4.640 -0.002 0.000 0.205 10 D C 1.994 178.348 176.300 0.089 0.000 0.965 10 D CA 0.726 54.774 54.000 0.080 0.000 0.852 10 D CB -0.109 40.723 40.800 0.053 0.000 0.947 10 D HN 0.203 nan 8.370 nan 0.000 0.494 11 S N -0.786 114.971 115.700 0.095 0.000 2.558 11 S HA -0.009 4.460 4.470 -0.002 0.000 0.217 11 S C 1.787 176.427 174.600 0.066 0.000 0.975 11 S CA -0.405 57.832 58.200 0.062 0.000 0.912 11 S CB -0.456 62.764 63.200 0.033 0.000 0.776 11 S HN 0.097 nan 8.310 nan 0.000 0.526 12 F N 3.133 123.071 119.950 -0.021 0.000 2.095 12 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 12 F C 2.099 177.858 175.800 -0.069 0.000 1.104 12 F CA 2.114 60.084 58.000 -0.051 0.000 1.232 12 F CB -0.505 38.493 39.000 -0.003 0.000 0.987 12 F HN 0.359 nan 8.300 nan 0.000 0.475 13 D N -1.086 119.415 120.400 0.169 0.000 2.084 13 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 13 D C 2.055 178.334 176.300 -0.035 0.000 0.990 13 D CA 2.185 56.233 54.000 0.080 0.000 0.826 13 D CB -0.363 40.500 40.800 0.106 0.000 0.971 13 D HN 0.237 nan 8.370 nan 0.000 0.453 14 T N -0.127 114.411 114.554 -0.026 0.000 2.684 14 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 14 T C 1.164 175.803 174.700 -0.101 0.000 1.036 14 T CA 1.590 63.661 62.100 -0.047 0.000 1.148 14 T CB -0.315 68.538 68.868 -0.024 0.000 0.863 14 T HN 0.200 nan 8.240 nan 0.000 0.436 15 D N -0.071 120.235 120.400 -0.157 0.000 2.240 15 D HA 0.085 4.724 4.640 -0.002 0.000 0.206 15 D C 2.076 178.187 176.300 -0.315 0.000 0.963 15 D CA 0.470 54.347 54.000 -0.205 0.000 0.863 15 D CB 0.103 40.779 40.800 -0.207 0.000 0.973 15 D HN 0.260 nan 8.370 nan 0.000 0.501 16 V N 0.278 119.899 119.914 -0.489 0.000 2.743 16 V HA 0.049 4.168 4.120 -0.002 0.000 0.237 16 V C 2.392 178.209 176.094 -0.461 0.000 1.113 16 V CA 0.252 62.146 62.300 -0.676 0.000 1.141 16 V CB -0.068 30.893 31.823 -1.435 0.000 0.873 16 V HN 0.064 nan 8.190 nan 0.000 0.486 17 L N -0.102 120.911 121.223 -0.350 0.000 2.201 17 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 17 L C 1.766 178.602 176.870 -0.058 0.000 1.105 17 L CA 1.460 56.222 54.840 -0.129 0.000 0.775 17 L CB -0.415 41.650 42.059 0.010 0.000 0.913 17 L HN 0.290 nan 8.230 nan 0.000 0.440 18 K N 0.128 120.481 120.400 -0.078 0.000 2.437 18 K HA 0.284 4.604 4.320 -0.002 0.000 0.205 18 K C 0.486 177.053 176.600 -0.054 0.000 1.026 18 K CA -0.324 55.938 56.287 -0.042 0.000 1.153 18 K CB 0.614 33.095 32.500 -0.030 0.000 0.863 18 K HN 0.119 nan 8.250 nan 0.000 0.502 19 A N 1.290 124.059 122.820 -0.084 0.000 2.425 19 A HA 0.024 4.343 4.320 -0.002 0.000 0.242 19 A C -0.346 177.217 177.584 -0.035 0.000 1.077 19 A CA -0.115 51.878 52.037 -0.075 0.000 0.781 19 A CB 0.219 19.158 19.000 -0.102 0.000 1.020 19 A HN 0.215 nan 8.150 nan 0.000 0.494 20 D N 0.249 120.631 120.400 -0.030 0.000 2.280 20 D HA 0.492 5.131 4.640 -0.002 0.000 0.243 20 D C 0.627 176.922 176.300 -0.008 0.000 1.129 20 D CA 1.622 55.613 54.000 -0.014 0.000 0.848 20 D CB 0.385 41.177 40.800 -0.014 0.000 1.107 20 D HN 1.301 nan 8.370 nan 0.000 0.471 21 G N 2.174 110.975 108.800 0.002 0.000 2.756 21 G HA2 0.287 4.246 3.960 -0.002 0.000 0.678 21 G HA3 0.287 4.246 3.960 -0.002 0.000 0.678 21 G C -0.308 174.600 174.900 0.013 0.000 1.349 21 G CA -0.457 44.647 45.100 0.008 0.000 0.847 21 G HN 0.826 nan 8.290 nan 0.000 0.548 22 A N -0.219 122.612 122.820 0.018 0.000 2.388 22 A HA 0.711 5.030 4.320 -0.002 0.000 0.257 22 A C 0.470 178.066 177.584 0.021 0.000 1.095 22 A CA 0.123 52.175 52.037 0.027 0.000 0.791 22 A CB 0.265 19.273 19.000 0.014 0.000 1.029 22 A HN 1.195 nan 8.150 nan 0.000 0.489 23 I N 2.235 122.834 120.570 0.048 0.000 2.533 23 I HA 0.255 4.425 4.170 -0.002 0.000 0.290 23 I C -1.160 175.008 176.117 0.085 0.000 1.056 23 I CA -0.679 60.634 61.300 0.022 0.000 1.057 23 I CB 1.953 39.923 38.000 -0.050 0.000 1.240 23 I HN 0.585 nan 8.210 nan 0.000 0.423 24 L N 8.086 129.333 121.223 0.041 0.000 2.282 24 L HA 0.556 4.895 4.340 -0.002 0.000 0.288 24 L C -0.892 176.009 176.870 0.051 0.000 1.033 24 L CA -0.260 54.624 54.840 0.073 0.000 0.807 24 L CB 1.547 43.620 42.059 0.022 0.000 1.209 24 L HN 0.285 nan 8.230 nan 0.000 0.423 25 V N 4.223 124.217 119.914 0.134 0.000 2.384 25 V HA 0.365 4.484 4.120 -0.002 0.000 0.287 25 V C -0.753 175.379 176.094 0.064 0.000 1.020 25 V CA -0.660 61.673 62.300 0.055 0.000 0.850 25 V CB 1.567 33.478 31.823 0.145 0.000 0.987 25 V HN 0.759 nan 8.190 nan 0.000 0.436 26 D N 3.886 124.252 120.400 -0.056 0.000 2.317 26 D HA 0.384 5.023 4.640 -0.002 0.000 0.234 26 D C -0.864 175.448 176.300 0.021 0.000 1.112 26 D CA -0.189 53.823 54.000 0.019 0.000 0.840 26 D CB 0.711 41.467 40.800 -0.073 0.000 1.078 26 D HN 0.269 nan 8.370 nan 0.000 0.486 27 F N 5.296 125.341 119.950 0.157 0.000 2.404 27 F HA 0.423 4.949 4.527 -0.001 0.000 0.358 27 F C 0.145 176.057 175.800 0.188 0.000 1.120 27 F CA -0.503 57.596 58.000 0.164 0.000 1.144 27 F CB 0.608 39.662 39.000 0.090 0.000 1.133 27 F HN 0.331 nan 8.300 nan 0.000 0.495 28 W N 2.591 123.892 121.300 0.001 0.000 3.003 28 W HA 0.897 5.557 4.660 -0.001 0.000 0.362 28 W C -2.001 174.376 176.519 -0.237 0.000 1.213 28 W CA -1.948 55.319 57.345 -0.131 0.000 1.157 28 W CB 1.241 30.626 29.460 -0.125 0.000 1.493 28 W HN 0.664 nan 8.180 nan 0.000 0.589 29 A N 0.256 122.675 122.820 -0.669 0.000 2.604 29 A HA 0.412 4.731 4.320 -0.002 0.000 0.295 29 A C 0.107 177.229 177.584 -0.770 0.000 1.067 29 A CA -0.311 51.050 52.037 -1.127 0.000 0.683 29 A CB 1.749 19.804 19.000 -1.574 0.000 1.281 29 A HN 0.744 nan 8.150 nan 0.000 0.407 30 E N 0.615 120.439 120.200 -0.626 0.000 2.204 30 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 30 E C 1.204 177.794 176.600 -0.017 0.000 0.989 30 E CA 2.171 58.497 56.400 -0.124 0.000 0.824 30 E CB -0.010 29.682 29.700 -0.013 0.000 0.756 30 E HN 0.801 nan 8.360 nan 0.000 0.477 31 W N -0.646 120.670 121.300 0.026 0.000 2.937 31 W HA 0.145 4.805 4.660 -0.001 0.000 0.245 31 W C 0.368 176.918 176.519 0.052 0.000 1.306 31 W CA -0.453 56.911 57.345 0.031 0.000 1.470 31 W CB -1.200 28.263 29.460 0.005 0.000 1.132 31 W HN 0.052 nan 8.180 nan 0.000 0.675 32 C N 3.753 122.979 119.300 -0.122 0.000 2.256 32 C HA 0.582 5.041 4.460 -0.002 0.000 0.333 32 C C 2.109 177.130 174.990 0.051 0.000 1.183 32 C CA 0.403 59.394 59.018 -0.045 0.000 1.692 32 C CB -0.185 27.326 27.740 -0.381 0.000 2.274 32 C HN 0.448 nan 8.230 nan 0.000 0.509 33 G N 6.531 115.396 108.800 0.107 0.000 2.433 33 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.216 33 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.216 33 G C -0.638 174.294 174.900 0.052 0.000 1.186 33 G CA 1.037 46.185 45.100 0.080 0.000 0.779 33 G HN 0.637 nan 8.290 nan 0.000 0.543 34 P HA -0.013 nan 4.420 nan 0.000 0.218 34 P C 1.792 179.102 177.300 0.017 0.000 1.148 34 P CA 0.818 63.935 63.100 0.028 0.000 0.822 34 P CB -0.105 31.613 31.700 0.030 0.000 0.784 35 C N -0.264 119.052 119.300 0.027 0.000 2.429 35 C HA -0.099 4.360 4.460 -0.002 0.000 0.277 35 C C 2.435 177.425 174.990 0.000 0.000 1.262 35 C CA 0.882 59.921 59.018 0.035 0.000 1.733 35 C CB -1.334 26.469 27.740 0.105 0.000 2.010 35 C HN 0.294 nan 8.230 nan 0.000 0.483 36 K N 0.211 120.625 120.400 0.022 0.000 2.148 36 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 36 K C 2.025 178.609 176.600 -0.027 0.000 1.050 36 K CA 1.128 57.410 56.287 -0.008 0.000 0.942 36 K CB -0.262 32.258 32.500 0.033 0.000 0.724 36 K HN 0.486 nan 8.250 nan 0.000 0.446 37 M N 1.081 120.674 119.600 -0.011 0.000 2.213 37 M HA -0.110 4.369 4.480 -0.002 0.000 0.263 37 M C 1.911 178.191 176.300 -0.034 0.000 1.062 37 M CA 1.482 56.772 55.300 -0.017 0.000 1.105 37 M CB -0.002 32.595 32.600 -0.004 0.000 1.385 37 M HN 0.198 nan 8.290 nan 0.000 0.417 38 I N -3.485 117.056 120.570 -0.047 0.000 3.728 38 I HA 0.209 4.378 4.170 -0.002 0.000 0.307 38 I C 2.046 178.107 176.117 -0.092 0.000 1.276 38 I CA 0.549 61.812 61.300 -0.062 0.000 1.285 38 I CB -0.619 37.345 38.000 -0.061 0.000 1.038 38 I HN 0.064 nan 8.210 nan 0.000 0.445 39 A N 2.793 125.541 122.820 -0.120 0.000 1.892 39 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 39 A C 0.245 177.754 177.584 -0.125 0.000 1.188 39 A CA 2.031 53.965 52.037 -0.171 0.000 0.631 39 A CB -2.018 16.850 19.000 -0.220 0.000 0.822 39 A HN 0.417 nan 8.150 nan 0.000 0.447 40 P HA -0.086 nan 4.420 nan 0.000 0.218 40 P C 1.286 178.556 177.300 -0.050 0.000 1.149 40 P CA 0.853 63.917 63.100 -0.061 0.000 0.817 40 P CB -0.144 31.531 31.700 -0.041 0.000 0.785 41 I N -1.406 119.134 120.570 -0.050 0.000 2.315 41 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 41 I C 2.246 178.337 176.117 -0.043 0.000 1.117 41 I CA 1.099 62.377 61.300 -0.036 0.000 1.404 41 I CB -0.583 37.396 38.000 -0.034 0.000 1.071 41 I HN -0.108 nan 8.210 nan 0.000 0.419 42 L N 0.276 121.456 121.223 -0.072 0.000 2.083 42 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 42 L C 2.128 178.957 176.870 -0.067 0.000 1.083 42 L CA 1.183 55.973 54.840 -0.083 0.000 0.752 42 L CB -0.648 41.335 42.059 -0.127 0.000 0.899 42 L HN 0.271 nan 8.230 nan 0.000 0.433 43 D N 0.098 120.458 120.400 -0.067 0.000 2.117 43 D HA -0.176 4.464 4.640 -0.002 0.000 0.197 43 D C 2.084 178.375 176.300 -0.016 0.000 0.987 43 D CA 1.149 55.121 54.000 -0.047 0.000 0.829 43 D CB -0.041 40.730 40.800 -0.048 0.000 0.961 43 D HN 0.418 nan 8.370 nan 0.000 0.460 44 E N 0.204 120.400 120.200 -0.008 0.000 2.077 44 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 44 E C 2.107 178.741 176.600 0.056 0.000 0.989 44 E CA 0.420 56.832 56.400 0.019 0.000 0.800 44 E CB 0.113 29.826 29.700 0.020 0.000 0.746 44 E HN 0.209 nan 8.360 nan 0.000 0.452 45 I N 1.202 121.805 120.570 0.054 0.000 2.315 45 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 45 I C 2.480 178.673 176.117 0.125 0.000 1.117 45 I CA 0.986 62.354 61.300 0.113 0.000 1.404 45 I CB -1.354 36.638 38.000 -0.013 0.000 1.071 45 I HN 0.011 nan 8.210 nan 0.000 0.419 46 A N 0.562 123.407 122.820 0.042 0.000 1.908 46 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 46 A C 2.123 179.740 177.584 0.055 0.000 1.181 46 A CA 2.331 54.387 52.037 0.032 0.000 0.627 46 A CB -0.780 18.212 19.000 -0.014 0.000 0.818 46 A HN 0.473 nan 8.150 nan 0.000 0.445 47 D N -0.726 119.702 120.400 0.046 0.000 2.103 47 D HA -0.185 4.454 4.640 -0.002 0.000 0.199 47 D C 1.941 178.268 176.300 0.044 0.000 0.978 47 D CA 1.574 55.594 54.000 0.034 0.000 0.829 47 D CB -0.309 40.501 40.800 0.016 0.000 0.981 47 D HN 0.587 nan 8.370 nan 0.000 0.464 48 E N -1.772 118.473 120.200 0.075 0.000 2.153 48 E HA -0.190 4.160 4.350 -0.002 0.000 0.194 48 E C 0.721 177.293 176.600 -0.047 0.000 0.988 48 E CA 0.794 57.205 56.400 0.018 0.000 0.811 48 E CB -0.082 29.642 29.700 0.040 0.000 0.746 48 E HN 0.436 nan 8.360 nan 0.000 0.466 49 Y N 0.656 120.951 120.300 -0.010 0.000 2.636 49 Y HA 0.215 4.764 4.550 -0.001 0.000 0.260 49 Y C 0.246 176.139 175.900 -0.012 0.000 1.177 49 Y CA -0.372 57.723 58.100 -0.009 0.000 1.209 49 Y CB 0.283 38.740 38.460 -0.004 0.000 1.166 49 Y HN 0.000 nan 8.280 nan 0.000 0.531 50 Q N 0.404 120.259 119.800 0.092 0.000 2.283 50 Q HA 0.220 4.559 4.340 -0.002 0.000 0.301 50 Q C 1.321 177.339 176.000 0.030 0.000 1.063 50 Q CA 1.544 57.376 55.803 0.047 0.000 0.952 50 Q CB 0.261 29.012 28.738 0.022 0.000 1.166 50 Q HN 0.745 nan 8.270 nan 0.000 0.381 51 G N 3.666 112.483 108.800 0.027 0.000 2.284 51 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.247 51 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.247 51 G C 0.613 175.531 174.900 0.029 0.000 1.012 51 G CA 0.577 45.688 45.100 0.017 0.000 0.618 51 G HN 0.674 nan 8.290 nan 0.000 0.521 52 K N -1.163 119.273 120.400 0.060 0.000 2.425 52 K HA 0.631 4.950 4.320 -0.002 0.000 0.201 52 K C 0.043 176.697 176.600 0.089 0.000 1.128 52 K CA 0.250 56.584 56.287 0.078 0.000 1.000 52 K CB 1.249 33.824 32.500 0.126 0.000 0.961 52 K HN 0.394 nan 8.250 nan 0.000 0.555 53 L N 0.490 121.767 121.223 0.089 0.000 2.513 53 L HA 0.348 4.687 4.340 -0.002 0.000 0.261 53 L C -1.651 175.231 176.870 0.021 0.000 0.945 53 L CA -0.177 54.692 54.840 0.049 0.000 0.848 53 L CB 2.518 44.604 42.059 0.045 0.000 1.334 53 L HN -0.153 nan 8.230 nan 0.000 0.407 54 T N 3.438 117.987 114.554 -0.008 0.000 2.795 54 T HA 0.687 5.036 4.350 -0.002 0.000 0.282 54 T C -0.627 174.043 174.700 -0.049 0.000 0.980 54 T CA -0.370 61.711 62.100 -0.031 0.000 1.012 54 T CB 1.448 70.287 68.868 -0.049 0.000 0.936 54 T HN 0.378 nan 8.240 nan 0.000 0.457 55 V N 2.249 122.125 119.914 -0.064 0.000 2.547 55 V HA 0.882 5.001 4.120 -0.002 0.000 0.299 55 V C 0.120 176.136 176.094 -0.130 0.000 1.040 55 V CA -0.764 61.484 62.300 -0.088 0.000 0.913 55 V CB 1.402 33.172 31.823 -0.088 0.000 0.992 55 V HN 1.108 nan 8.190 nan 0.000 0.449 56 A N 4.376 127.105 122.820 -0.151 0.000 2.515 56 A HA 0.910 5.229 4.320 -0.002 0.000 0.296 56 A C -0.918 176.528 177.584 -0.230 0.000 1.094 56 A CA -0.878 51.036 52.037 -0.206 0.000 0.718 56 A CB 1.936 20.814 19.000 -0.202 0.000 1.307 56 A HN 0.747 nan 8.150 nan 0.000 0.408 57 K N -0.148 120.086 120.400 -0.276 0.000 2.371 57 K HA 0.668 4.987 4.320 -0.002 0.000 0.251 57 K C -1.947 174.631 176.600 -0.036 0.000 0.934 57 K CA -0.604 55.573 56.287 -0.183 0.000 0.798 57 K CB 2.534 34.864 32.500 -0.284 0.000 1.204 57 K HN 0.471 nan 8.250 nan 0.000 0.427 58 L N 2.696 123.924 121.223 0.008 0.000 2.406 58 L HA 0.336 4.675 4.340 -0.002 0.000 0.270 58 L C -1.107 175.755 176.870 -0.014 0.000 0.982 58 L CA -0.448 54.369 54.840 -0.037 0.000 0.843 58 L CB 1.468 43.359 42.059 -0.280 0.000 1.225 58 L HN 0.547 nan 8.230 nan 0.000 0.412 59 N N 4.949 123.601 118.700 -0.081 0.000 2.420 59 N HA 0.096 4.835 4.740 -0.002 0.000 0.262 59 N C 1.142 176.486 175.510 -0.276 0.000 1.144 59 N CA -0.073 52.640 53.050 -0.561 0.000 0.952 59 N CB 0.949 39.111 38.487 -0.541 0.000 1.081 59 N HN 0.835 nan 8.380 nan 0.000 0.480 60 I N 0.316 120.740 120.570 -0.242 0.000 3.111 60 I HA 0.014 4.183 4.170 -0.002 0.000 0.272 60 I C 0.658 176.763 176.117 -0.019 0.000 1.268 60 I CA 0.600 61.878 61.300 -0.037 0.000 1.467 60 I CB 0.078 38.116 38.000 0.062 0.000 1.087 60 I HN 0.188 nan 8.210 nan 0.000 0.467 61 D N 1.466 121.817 120.400 -0.081 0.000 2.137 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.202 61 D C 2.185 178.477 176.300 -0.013 0.000 0.970 61 D CA 1.306 55.312 54.000 0.011 0.000 0.837 61 D CB -0.086 40.727 40.800 0.023 0.000 0.981 61 D HN 0.550 nan 8.370 nan 0.000 0.475 62 Q N -0.176 119.587 119.800 -0.062 0.000 2.331 62 Q HA 0.097 4.437 4.340 -0.002 0.000 0.203 62 Q C -0.003 175.994 176.000 -0.004 0.000 0.944 62 Q CA 0.541 56.326 55.803 -0.030 0.000 0.892 62 Q CB 0.494 29.207 28.738 -0.041 0.000 0.983 62 Q HN 0.110 nan 8.270 nan 0.000 0.482 63 N N 0.729 119.429 118.700 0.000 0.000 2.762 63 N HA 0.138 4.877 4.740 -0.002 0.000 0.252 63 N C -2.403 173.131 175.510 0.041 0.000 1.269 63 N CA -0.846 52.220 53.050 0.026 0.000 0.799 63 N CB 1.595 40.105 38.487 0.039 0.000 1.173 63 N HN 0.069 nan 8.380 nan 0.000 0.516 64 P HA 0.066 nan 4.420 nan 0.000 0.245 64 P C 1.188 178.512 177.300 0.041 0.000 1.206 64 P CA 0.406 63.534 63.100 0.045 0.000 0.781 64 P CB 0.442 32.163 31.700 0.035 0.000 0.994 65 G N -0.059 108.761 108.800 0.033 0.000 2.494 65 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.216 65 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.216 65 G C 1.332 176.239 174.900 0.011 0.000 1.140 65 G CA 0.729 45.839 45.100 0.017 0.000 0.801 65 G HN 0.172 nan 8.290 nan 0.000 0.536 66 T N 1.452 116.024 114.554 0.031 0.000 2.852 66 T HA 0.172 4.521 4.350 -0.002 0.000 0.256 66 T C 2.864 177.631 174.700 0.112 0.000 1.038 66 T CA 1.058 63.169 62.100 0.018 0.000 1.141 66 T CB -0.259 68.536 68.868 -0.123 0.000 0.869 66 T HN 0.297 nan 8.240 nan 0.000 0.439 67 A N 2.482 125.382 122.820 0.134 0.000 1.892 67 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 67 A C 0.079 177.639 177.584 -0.040 0.000 1.188 67 A CA 1.503 53.521 52.037 -0.032 0.000 0.631 67 A CB -1.680 17.314 19.000 -0.009 0.000 0.822 67 A HN 0.373 nan 8.150 nan 0.000 0.447 68 P HA -0.138 nan 4.420 nan 0.000 0.218 68 P C 0.883 178.134 177.300 -0.082 0.000 1.149 68 P CA 1.417 64.492 63.100 -0.042 0.000 0.817 68 P CB -0.128 31.555 31.700 -0.028 0.000 0.785 69 K N -1.802 118.528 120.400 -0.117 0.000 2.283 69 K HA -0.089 4.230 4.320 -0.002 0.000 0.202 69 K C 1.138 177.447 176.600 -0.485 0.000 1.048 69 K CA 1.121 57.233 56.287 -0.292 0.000 0.948 69 K CB -0.345 31.914 32.500 -0.402 0.000 0.742 69 K HN 0.297 nan 8.250 nan 0.000 0.458 70 Y N -0.158 120.091 120.300 -0.086 0.000 2.507 70 Y HA 0.194 4.743 4.550 -0.001 0.000 0.254 70 Y C 1.142 176.976 175.900 -0.110 0.000 1.171 70 Y CA -0.057 57.992 58.100 -0.085 0.000 1.238 70 Y CB 1.118 39.513 38.460 -0.108 0.000 1.148 70 Y HN 0.166 nan 8.280 nan 0.000 0.525 71 G N 1.462 110.241 108.800 -0.035 0.000 2.221 71 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.265 71 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.265 71 G C 0.069 174.939 174.900 -0.051 0.000 1.041 71 G CA 0.008 45.084 45.100 -0.041 0.000 0.807 71 G HN 0.360 nan 8.290 nan 0.000 0.502 72 I N -0.599 119.917 120.570 -0.091 0.000 2.588 72 I HA 0.222 4.391 4.170 -0.002 0.000 0.283 72 I C 1.654 177.733 176.117 -0.065 0.000 1.119 72 I CA 0.056 61.278 61.300 -0.130 0.000 1.419 72 I CB 0.962 38.783 38.000 -0.298 0.000 1.394 72 I HN 0.150 nan 8.210 nan 0.000 0.562 73 R N 3.357 123.834 120.500 -0.039 0.000 2.453 73 R HA 0.284 4.623 4.340 -0.002 0.000 0.233 73 R C 0.313 176.626 176.300 0.021 0.000 0.895 73 R CA -0.085 56.011 56.100 -0.006 0.000 1.028 73 R CB 1.187 31.483 30.300 -0.007 0.000 1.255 73 R HN 0.848 nan 8.270 nan 0.000 0.571 74 G N 0.846 109.659 108.800 0.021 0.000 2.684 74 G HA2 0.539 4.498 3.960 -0.002 0.000 0.290 74 G HA3 0.539 4.498 3.960 -0.002 0.000 0.290 74 G C -1.235 173.698 174.900 0.054 0.000 1.425 74 G CA -0.691 44.444 45.100 0.058 0.000 0.822 74 G HN 0.126 nan 8.290 nan 0.000 0.482 75 I N -1.614 119.003 120.570 0.078 0.000 2.828 75 I HA 0.729 4.898 4.170 -0.002 0.000 0.302 75 I C -2.557 173.589 176.117 0.049 0.000 1.101 75 I CA -2.768 58.569 61.300 0.061 0.000 1.031 75 I CB 2.653 40.672 38.000 0.033 0.000 1.231 75 I HN 0.277 nan 8.210 nan 0.000 0.427 76 P HA 0.282 nan 4.420 nan 0.000 0.275 76 P C -0.730 176.604 177.300 0.056 0.000 1.228 76 P CA 0.015 63.156 63.100 0.069 0.000 0.786 76 P CB 1.202 32.929 31.700 0.045 0.000 0.927 77 T N 2.575 117.196 114.554 0.112 0.000 2.861 77 T HA 0.503 4.852 4.350 -0.002 0.000 0.287 77 T C -0.243 174.551 174.700 0.158 0.000 1.003 77 T CA -0.452 61.690 62.100 0.070 0.000 0.977 77 T CB 0.704 69.567 68.868 -0.009 0.000 0.996 77 T HN 0.194 nan 8.240 nan 0.000 0.448 78 L N 3.600 124.858 121.223 0.059 0.000 2.296 78 L HA 0.580 4.919 4.340 -0.002 0.000 0.286 78 L C -1.064 175.877 176.870 0.118 0.000 1.023 78 L CA -1.008 53.885 54.840 0.087 0.000 0.812 78 L CB 1.201 43.231 42.059 -0.049 0.000 1.223 78 L HN 0.286 nan 8.230 nan 0.000 0.421 79 L N 4.158 125.515 121.223 0.224 0.000 2.322 79 L HA 0.493 4.832 4.340 -0.002 0.000 0.281 79 L C -0.503 176.439 176.870 0.120 0.000 1.014 79 L CA -0.168 54.741 54.840 0.114 0.000 0.815 79 L CB 1.773 43.914 42.059 0.137 0.000 1.247 79 L HN 0.425 nan 8.230 nan 0.000 0.421 80 L N 3.995 125.233 121.223 0.026 0.000 2.262 80 L HA 0.559 4.898 4.340 -0.002 0.000 0.288 80 L C -1.160 175.654 176.870 -0.093 0.000 1.035 80 L CA 0.073 54.941 54.840 0.047 0.000 0.820 80 L CB 0.228 42.313 42.059 0.044 0.000 1.204 80 L HN 0.327 nan 8.230 nan 0.000 0.424 81 F N 4.264 124.222 119.950 0.013 0.000 2.422 81 F HA 0.570 5.096 4.527 -0.002 0.000 0.333 81 F C 0.105 175.900 175.800 -0.009 0.000 1.095 81 F CA -0.436 57.568 58.000 0.006 0.000 1.038 81 F CB 1.578 40.570 39.000 -0.014 0.000 1.156 81 F HN 0.305 nan 8.300 nan 0.000 0.483 82 K N 2.149 122.651 120.400 0.171 0.000 2.513 82 K HA 0.276 4.596 4.320 -0.002 0.000 0.251 82 K C -0.816 175.848 176.600 0.107 0.000 0.939 82 K CA -0.968 55.380 56.287 0.100 0.000 0.793 82 K CB 1.659 34.184 32.500 0.042 0.000 1.241 82 K HN 0.573 nan 8.250 nan 0.000 0.431 83 N N 1.312 120.062 118.700 0.083 0.000 2.735 83 N HA -0.210 4.529 4.740 -0.002 0.000 0.248 83 N C 0.498 176.071 175.510 0.105 0.000 1.083 83 N CA 1.535 54.629 53.050 0.073 0.000 0.703 83 N CB -1.213 37.306 38.487 0.054 0.000 1.005 83 N HN 1.144 nan 8.380 nan 0.000 0.550 84 G N -1.044 107.845 108.800 0.149 0.000 2.143 84 G HA2 -0.319 3.641 3.960 -0.002 0.000 0.249 84 G HA3 -0.319 3.641 3.960 -0.002 0.000 0.249 84 G C -0.193 174.896 174.900 0.315 0.000 0.981 84 G CA 0.773 45.989 45.100 0.193 0.000 0.665 84 G HN 0.641 nan 8.290 nan 0.000 0.528 85 E N -1.100 119.293 120.200 0.322 0.000 2.367 85 E HA 0.533 4.882 4.350 -0.002 0.000 0.273 85 E C -0.058 176.590 176.600 0.079 0.000 0.903 85 E CA -0.931 55.624 56.400 0.259 0.000 0.764 85 E CB 2.381 32.160 29.700 0.132 0.000 1.252 85 E HN 0.111 nan 8.360 nan 0.000 0.446 86 V N 2.621 122.460 119.914 -0.125 0.000 2.529 86 V HA 0.090 4.209 4.120 -0.002 0.000 0.292 86 V C 0.818 176.806 176.094 -0.176 0.000 1.028 86 V CA 0.946 62.994 62.300 -0.420 0.000 1.074 86 V CB 0.847 32.443 31.823 -0.378 0.000 0.958 86 V HN 0.869 nan 8.190 nan 0.000 0.481 87 A N 4.174 126.897 122.820 -0.162 0.000 2.063 87 A HA 0.766 5.085 4.320 -0.002 0.000 0.211 87 A C 0.911 178.441 177.584 -0.090 0.000 1.177 87 A CA 0.832 52.813 52.037 -0.093 0.000 0.759 87 A CB 0.225 19.176 19.000 -0.081 0.000 0.857 87 A HN 1.302 nan 8.150 nan 0.000 0.468 88 A N -1.511 121.261 122.820 -0.080 0.000 2.597 88 A HA 0.622 4.941 4.320 -0.002 0.000 0.292 88 A C -0.451 177.228 177.584 0.158 0.000 1.057 88 A CA 0.208 52.255 52.037 0.016 0.000 0.674 88 A CB 0.291 19.216 19.000 -0.125 0.000 1.278 88 A HN 1.011 nan 8.150 nan 0.000 0.416 89 T N -0.691 114.010 114.554 0.246 0.000 2.883 89 T HA 0.838 5.187 4.350 -0.002 0.000 0.301 89 T C -1.216 173.526 174.700 0.070 0.000 1.158 89 T CA -0.776 61.418 62.100 0.158 0.000 1.007 89 T CB 2.138 71.022 68.868 0.027 0.000 1.186 89 T HN 0.780 nan 8.240 nan 0.000 0.499 90 K N 2.013 122.318 120.400 -0.158 0.000 2.565 90 K HA 0.521 4.840 4.320 -0.002 0.000 0.249 90 K C -1.665 174.825 176.600 -0.184 0.000 0.958 90 K CA -0.582 55.512 56.287 -0.321 0.000 0.806 90 K CB 2.288 34.284 32.500 -0.839 0.000 1.194 90 K HN 0.672 nan 8.250 nan 0.000 0.434 91 V N 2.436 122.280 119.914 -0.116 0.000 2.427 91 V HA 0.760 4.879 4.120 -0.002 0.000 0.286 91 V C 0.558 176.614 176.094 -0.064 0.000 1.034 91 V CA 0.211 62.471 62.300 -0.068 0.000 0.893 91 V CB 0.828 32.628 31.823 -0.039 0.000 0.982 91 V HN 0.996 nan 8.190 nan 0.000 0.452 92 G N 3.475 112.249 108.800 -0.043 0.000 2.662 92 G HA2 0.349 4.308 3.960 -0.002 0.000 0.686 92 G HA3 0.349 4.308 3.960 -0.002 0.000 0.686 92 G C -0.219 174.653 174.900 -0.046 0.000 1.271 92 G CA -0.367 44.714 45.100 -0.031 0.000 0.816 92 G HN 1.474 nan 8.290 nan 0.000 0.608 93 A N 0.290 123.093 122.820 -0.028 0.000 2.406 93 A HA 0.875 5.194 4.320 -0.002 0.000 0.243 93 A C 0.765 178.321 177.584 -0.047 0.000 1.082 93 A CA 0.930 52.946 52.037 -0.035 0.000 0.786 93 A CB 0.287 19.276 19.000 -0.017 0.000 1.029 93 A HN 2.371 nan 8.150 nan 0.000 0.495 94 L N -1.202 119.990 121.223 -0.052 0.000 2.671 94 L HA 0.762 5.101 4.340 -0.002 0.000 0.259 94 L C -0.250 176.599 176.870 -0.035 0.000 1.021 94 L CA -0.609 54.201 54.840 -0.050 0.000 0.871 94 L CB 1.564 43.573 42.059 -0.082 0.000 1.472 94 L HN 0.807 nan 8.230 nan 0.000 0.410 95 S N -0.085 115.602 115.700 -0.022 0.000 2.652 95 S HA 0.271 4.740 4.470 -0.002 0.000 0.270 95 S C 0.784 175.381 174.600 -0.005 0.000 1.243 95 S CA -0.043 58.151 58.200 -0.010 0.000 0.999 95 S CB 1.673 64.872 63.200 -0.001 0.000 0.973 95 S HN 0.948 nan 8.310 nan 0.000 0.544 96 K N 1.174 121.575 120.400 0.003 0.000 2.074 96 K HA -0.119 4.201 4.320 -0.002 0.000 0.209 96 K C 2.037 178.657 176.600 0.034 0.000 1.048 96 K CA 1.689 57.986 56.287 0.016 0.000 0.926 96 K CB -1.221 31.293 32.500 0.022 0.000 0.713 96 K HN 0.845 nan 8.250 nan 0.000 0.444 97 G N 0.531 109.350 108.800 0.032 0.000 2.422 97 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 97 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 97 G C 1.290 176.219 174.900 0.049 0.000 1.146 97 G CA 0.593 45.719 45.100 0.043 0.000 0.769 97 G HN 0.423 nan 8.290 nan 0.000 0.547 98 Q N -0.706 119.115 119.800 0.035 0.000 2.079 98 Q HA -0.005 4.334 4.340 -0.002 0.000 0.200 98 Q C 2.464 178.502 176.000 0.064 0.000 0.974 98 Q CA 0.933 56.761 55.803 0.041 0.000 0.840 98 Q CB -0.247 28.497 28.738 0.010 0.000 0.898 98 Q HN 0.413 nan 8.270 nan 0.000 0.430 99 L N 1.361 122.606 121.223 0.036 0.000 2.046 99 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 99 L C 1.809 178.742 176.870 0.104 0.000 1.077 99 L CA 1.865 56.734 54.840 0.049 0.000 0.747 99 L CB -0.268 41.785 42.059 -0.010 0.000 0.896 99 L HN -0.011 nan 8.230 nan 0.000 0.432 100 K N -0.513 119.941 120.400 0.091 0.000 2.063 100 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 100 K C 2.028 178.707 176.600 0.131 0.000 1.048 100 K CA 1.858 58.226 56.287 0.134 0.000 0.928 100 K CB -0.195 32.414 32.500 0.181 0.000 0.713 100 K HN 0.468 nan 8.250 nan 0.000 0.442 101 E N -0.005 120.265 120.200 0.118 0.000 2.072 101 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 101 E C 1.854 178.520 176.600 0.111 0.000 0.985 101 E CA 0.952 57.412 56.400 0.101 0.000 0.801 101 E CB -0.129 29.625 29.700 0.090 0.000 0.750 101 E HN 0.258 nan 8.360 nan 0.000 0.452 102 F N 1.509 121.453 119.950 -0.011 0.000 2.134 102 F HA -0.198 4.327 4.527 -0.002 0.000 0.299 102 F C 1.930 177.708 175.800 -0.037 0.000 1.097 102 F CA 1.263 59.248 58.000 -0.025 0.000 1.264 102 F CB -0.081 38.899 39.000 -0.034 0.000 1.001 102 F HN -0.094 nan 8.300 nan 0.000 0.479 103 L N 0.037 121.253 121.223 -0.011 0.000 2.027 103 L HA -0.211 4.128 4.340 -0.002 0.000 0.206 103 L C 2.152 178.954 176.870 -0.114 0.000 1.074 103 L CA 1.431 56.171 54.840 -0.167 0.000 0.745 103 L CB -0.896 41.016 42.059 -0.245 0.000 0.898 103 L HN 0.064 nan 8.230 nan 0.000 0.433 104 D N 0.384 120.785 120.400 0.002 0.000 2.178 104 D HA -0.161 4.478 4.640 -0.002 0.000 0.201 104 D C 2.208 178.489 176.300 -0.032 0.000 0.980 104 D CA 1.428 55.450 54.000 0.036 0.000 0.842 104 D CB -0.078 40.768 40.800 0.077 0.000 0.948 104 D HN 0.316 nan 8.370 nan 0.000 0.472 105 A N 0.536 123.307 122.820 -0.081 0.000 2.070 105 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 105 A C 1.768 179.264 177.584 -0.147 0.000 1.159 105 A CA 1.148 53.122 52.037 -0.105 0.000 0.656 105 A CB -0.119 18.810 19.000 -0.118 0.000 0.800 105 A HN 0.171 nan 8.150 nan 0.000 0.453 106 N N -1.224 117.352 118.700 -0.207 0.000 2.197 106 N HA 0.220 4.959 4.740 -0.002 0.000 0.201 106 N C 1.012 176.451 175.510 -0.119 0.000 1.148 106 N CA 0.129 53.057 53.050 -0.203 0.000 0.883 106 N CB 0.522 38.807 38.487 -0.337 0.000 1.012 106 N HN 0.407 nan 8.380 nan 0.000 0.507 107 L N 0.343 121.520 121.223 -0.076 0.000 2.513 107 L HA 0.397 4.736 4.340 -0.002 0.000 0.222 107 L C 0.611 177.475 176.870 -0.009 0.000 1.096 107 L CA 0.052 54.877 54.840 -0.026 0.000 0.857 107 L CB 0.140 42.213 42.059 0.023 0.000 1.026 107 L HN 0.001 nan 8.230 nan 0.000 0.469 108 A N 0.000 122.811 122.820 -0.015 0.000 2.254 108 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 108 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 108 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486