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 2fd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGHCKMIAP 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 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 D N 2.122 122.504 120.400 -0.030 0.000 2.213 2 D HA 0.018 4.804 4.640 0.243 0.000 0.205 2 D C 1.219 177.491 176.300 -0.047 0.000 0.961 2 D CA 0.636 54.623 54.000 -0.022 0.000 0.853 2 D CB -0.120 40.674 40.800 -0.009 0.000 0.967 2 D HN 0.281 nan 8.370 nan 0.000 0.496 3 K N 0.060 120.425 120.400 -0.058 0.000 2.366 3 K HA 0.104 4.569 4.320 0.243 0.000 0.198 3 K C 0.669 177.211 176.600 -0.097 0.000 1.044 3 K CA 0.125 56.376 56.287 -0.061 0.000 0.973 3 K CB 0.508 32.983 32.500 -0.043 0.000 0.767 3 K HN 0.198 nan 8.250 nan 0.000 0.475 4 I N 2.629 123.106 120.570 -0.154 0.000 2.416 4 I HA 0.085 4.401 4.170 0.243 0.000 0.288 4 I C 0.514 176.451 176.117 -0.301 0.000 1.051 4 I CA -0.470 60.686 61.300 -0.240 0.000 1.375 4 I CB 0.279 38.075 38.000 -0.340 0.000 1.407 4 I HN -0.004 nan 8.210 nan 0.000 0.516 5 I N 6.106 126.545 120.570 -0.219 0.000 2.598 5 I HA -0.034 4.282 4.170 0.243 0.000 0.284 5 I C 0.605 176.589 176.117 -0.222 0.000 1.140 5 I CA 0.116 61.313 61.300 -0.171 0.000 1.420 5 I CB -0.052 37.877 38.000 -0.118 0.000 1.387 5 I HN 0.363 nan 8.210 nan 0.000 0.553 6 H N 7.592 126.663 119.070 0.001 0.000 2.761 6 H HA 0.379 5.074 4.556 0.231 0.000 0.284 6 H C -0.117 175.223 175.328 0.020 0.000 1.105 6 H CA -0.364 55.702 56.048 0.031 0.000 1.352 6 H CB 0.608 30.403 29.762 0.054 0.000 1.423 6 H HN 0.399 nan 8.280 nan 0.000 0.464 7 L N 2.819 124.127 121.223 0.142 0.000 2.418 7 L HA 0.295 4.781 4.340 0.243 0.000 0.265 7 L C 1.150 178.087 176.870 0.112 0.000 1.143 7 L CA -0.416 54.480 54.840 0.093 0.000 0.809 7 L CB 0.909 43.015 42.059 0.079 0.000 1.124 7 L HN 0.566 nan 8.230 nan 0.000 0.456 8 T N -3.982 110.638 114.554 0.110 0.000 2.888 8 T HA 0.275 4.771 4.350 0.243 0.000 0.288 8 T C 0.368 175.143 174.700 0.124 0.000 1.063 8 T CA -0.801 61.351 62.100 0.086 0.000 1.010 8 T CB 1.684 70.588 68.868 0.059 0.000 1.214 8 T HN 0.414 nan 8.240 nan 0.000 0.533 9 D N 0.306 120.751 120.400 0.075 0.000 2.178 9 D HA -0.071 4.715 4.640 0.243 0.000 0.201 9 D C 1.408 177.763 176.300 0.091 0.000 0.980 9 D CA 1.117 55.156 54.000 0.065 0.000 0.842 9 D CB -0.119 40.694 40.800 0.022 0.000 0.948 9 D HN 0.521 nan 8.370 nan 0.000 0.472 10 D N -0.452 119.993 120.400 0.074 0.000 2.123 10 D HA -0.087 4.699 4.640 0.243 0.000 0.200 10 D C 2.180 178.528 176.300 0.079 0.000 0.976 10 D CA 1.131 55.170 54.000 0.065 0.000 0.831 10 D CB -0.129 40.696 40.800 0.042 0.000 0.974 10 D HN 0.206 nan 8.370 nan 0.000 0.469 11 S N -0.497 115.255 115.700 0.087 0.000 2.446 11 S HA -0.078 4.538 4.470 0.243 0.000 0.225 11 S C 1.997 176.643 174.600 0.077 0.000 1.016 11 S CA -0.149 58.089 58.200 0.063 0.000 0.943 11 S CB -0.679 62.544 63.200 0.038 0.000 0.786 11 S HN 0.147 nan 8.310 nan 0.000 0.508 12 F N 3.379 123.317 119.950 -0.021 0.000 2.141 12 F HA -0.247 4.417 4.527 0.228 0.000 0.300 12 F C 1.994 177.759 175.800 -0.060 0.000 1.079 12 F CA 2.175 60.149 58.000 -0.043 0.000 1.264 12 F CB -0.599 38.399 39.000 -0.003 0.000 1.011 12 F HN 0.333 nan 8.300 nan 0.000 0.487 13 D N -1.171 119.341 120.400 0.186 0.000 2.144 13 D HA -0.134 4.652 4.640 0.243 0.000 0.200 13 D C 2.023 178.309 176.300 -0.023 0.000 0.978 13 D CA 1.916 55.973 54.000 0.095 0.000 0.833 13 D CB -0.241 40.622 40.800 0.105 0.000 0.961 13 D HN 0.312 nan 8.370 nan 0.000 0.470 14 T N -0.271 114.266 114.554 -0.028 0.000 2.851 14 T HA -0.064 4.432 4.350 0.243 0.000 0.262 14 T C 1.068 175.707 174.700 -0.101 0.000 1.043 14 T CA 1.215 63.286 62.100 -0.048 0.000 1.140 14 T CB -0.187 68.667 68.868 -0.024 0.000 0.872 14 T HN 0.149 nan 8.240 nan 0.000 0.446 15 D N 0.389 120.699 120.400 -0.151 0.000 2.323 15 D HA 0.109 4.895 4.640 0.243 0.000 0.209 15 D C 1.839 177.955 176.300 -0.306 0.000 0.973 15 D CA 0.393 54.276 54.000 -0.195 0.000 0.874 15 D CB 0.282 40.971 40.800 -0.184 0.000 0.930 15 D HN 0.279 nan 8.370 nan 0.000 0.521 16 V N 0.031 119.673 119.914 -0.453 0.000 2.950 16 V HA 0.056 4.322 4.120 0.243 0.000 0.231 16 V C 2.306 178.130 176.094 -0.450 0.000 1.205 16 V CA 0.134 62.047 62.300 -0.644 0.000 1.239 16 V CB -0.018 30.983 31.823 -1.371 0.000 1.050 16 V HN 0.018 nan 8.190 nan 0.000 0.498 17 L N -0.181 120.843 121.223 -0.332 0.000 2.179 17 L HA 0.045 4.531 4.340 0.243 0.000 0.208 17 L C 2.248 179.081 176.870 -0.062 0.000 1.096 17 L CA 1.034 55.792 54.840 -0.137 0.000 0.779 17 L CB -0.462 41.594 42.059 -0.005 0.000 0.922 17 L HN 0.231 nan 8.230 nan 0.000 0.443 18 K N 0.774 121.132 120.400 -0.071 0.000 2.426 18 K HA 0.206 4.672 4.320 0.243 0.000 0.193 18 K C 0.748 177.319 176.600 -0.048 0.000 1.028 18 K CA 0.121 56.383 56.287 -0.040 0.000 1.047 18 K CB 0.113 32.594 32.500 -0.031 0.000 0.821 18 K HN 0.146 nan 8.250 nan 0.000 0.513 19 A N 2.268 125.040 122.820 -0.081 0.000 2.450 19 A HA 0.049 4.515 4.320 0.243 0.000 0.255 19 A C -0.284 177.282 177.584 -0.030 0.000 1.096 19 A CA -0.258 51.738 52.037 -0.068 0.000 0.778 19 A CB 0.074 19.009 19.000 -0.108 0.000 1.031 19 A HN 0.125 nan 8.150 nan 0.000 0.494 20 D N 1.425 121.814 120.400 -0.017 0.000 2.255 20 D HA 0.512 5.298 4.640 0.243 0.000 0.249 20 D C 1.028 177.332 176.300 0.007 0.000 1.078 20 D CA 1.445 55.445 54.000 -0.000 0.000 0.896 20 D CB 0.894 41.694 40.800 -0.001 0.000 1.194 20 D HN 1.238 nan 8.370 nan 0.000 0.429 21 G N 1.883 110.695 108.800 0.020 0.000 2.525 21 G HA2 0.151 4.257 3.960 0.243 0.000 0.248 21 G HA3 0.151 4.257 3.960 0.243 0.000 0.248 21 G C -0.408 174.517 174.900 0.042 0.000 1.238 21 G CA -0.086 45.031 45.100 0.028 0.000 0.926 21 G HN 1.096 nan 8.290 nan 0.000 0.574 22 A N -0.195 122.653 122.820 0.046 0.000 2.304 22 A HA 0.727 5.193 4.320 0.243 0.000 0.323 22 A C -0.154 177.465 177.584 0.059 0.000 1.195 22 A CA -0.439 51.637 52.037 0.064 0.000 0.826 22 A CB 0.648 19.686 19.000 0.063 0.000 1.184 22 A HN 1.191 nan 8.150 nan 0.000 0.496 23 I N 3.123 123.745 120.570 0.087 0.000 2.418 23 I HA 0.299 4.615 4.170 0.243 0.000 0.287 23 I C -0.803 175.384 176.117 0.116 0.000 1.008 23 I CA -0.677 60.661 61.300 0.064 0.000 1.104 23 I CB 1.216 39.220 38.000 0.006 0.000 1.264 23 I HN 0.543 nan 8.210 nan 0.000 0.438 24 L N 7.687 128.946 121.223 0.060 0.000 2.265 24 L HA 0.483 4.969 4.340 0.243 0.000 0.288 24 L C -0.431 176.467 176.870 0.046 0.000 1.058 24 L CA -0.078 54.803 54.840 0.069 0.000 0.809 24 L CB 1.283 43.351 42.059 0.015 0.000 1.179 24 L HN 0.346 nan 8.230 nan 0.000 0.429 25 V N 4.231 124.210 119.914 0.110 0.000 2.483 25 V HA 0.410 4.676 4.120 0.243 0.000 0.295 25 V C -0.770 175.357 176.094 0.055 0.000 1.035 25 V CA -0.651 61.679 62.300 0.051 0.000 0.896 25 V CB 1.812 33.716 31.823 0.136 0.000 0.986 25 V HN 0.751 nan 8.190 nan 0.000 0.447 26 D N 3.254 123.645 120.400 -0.015 0.000 2.425 26 D HA 0.427 5.213 4.640 0.243 0.000 0.240 26 D C -1.034 175.334 176.300 0.112 0.000 1.080 26 D CA -0.277 53.775 54.000 0.086 0.000 0.836 26 D CB 0.836 41.672 40.800 0.060 0.000 1.125 26 D HN 0.255 nan 8.370 nan 0.000 0.525 27 F N 5.187 125.253 119.950 0.194 0.000 2.404 27 F HA 0.453 5.038 4.527 0.097 0.000 0.358 27 F C 0.106 175.996 175.800 0.150 0.000 1.120 27 F CA -0.496 57.587 58.000 0.139 0.000 1.144 27 F CB 0.618 39.662 39.000 0.073 0.000 1.133 27 F HN 0.284 nan 8.300 nan 0.000 0.495 28 W N 2.340 123.664 121.300 0.041 0.000 3.042 28 W HA 0.887 5.581 4.660 0.056 0.000 0.342 28 W C -1.917 174.463 176.519 -0.232 0.000 1.240 28 W CA -1.728 55.554 57.345 -0.105 0.000 1.166 28 W CB 1.219 30.622 29.460 -0.095 0.000 1.469 28 W HN 0.649 nan 8.180 nan 0.000 0.579 29 A N 0.509 123.094 122.820 -0.393 0.000 2.593 29 A HA 0.429 4.895 4.320 0.243 0.000 0.290 29 A C 0.579 177.904 177.584 -0.432 0.000 1.126 29 A CA -0.040 51.508 52.037 -0.814 0.000 0.695 29 A CB 1.443 19.657 19.000 -1.309 0.000 1.290 29 A HN 0.761 nan 8.150 nan 0.000 0.414 30 E N 0.330 120.329 120.200 -0.335 0.000 2.204 30 E HA -0.157 4.339 4.350 0.243 0.000 0.194 30 E C 0.983 177.600 176.600 0.028 0.000 0.989 30 E CA 1.417 57.832 56.400 0.025 0.000 0.824 30 E CB -0.209 29.544 29.700 0.089 0.000 0.756 30 E HN 0.883 nan 8.360 nan 0.000 0.477 31 W N 1.069 122.434 121.300 0.108 0.000 3.047 31 W HA 0.264 5.138 4.660 0.355 0.000 0.250 31 W C 0.409 176.986 176.519 0.096 0.000 1.314 31 W CA -0.648 56.746 57.345 0.082 0.000 1.540 31 W CB -0.785 28.703 29.460 0.047 0.000 1.127 31 W HN -0.005 nan 8.180 nan 0.000 0.679 32 C N 3.920 123.158 119.300 -0.103 0.000 2.464 32 C HA 0.541 5.147 4.460 0.243 0.000 0.370 32 C C 2.088 177.147 174.990 0.115 0.000 1.267 32 C CA 0.661 59.686 59.018 0.013 0.000 1.781 32 C CB 0.027 27.607 27.740 -0.267 0.000 2.431 32 C HN 0.464 nan 8.230 nan 0.000 0.556 33 G N 2.587 111.504 108.800 0.196 0.000 2.394 33 G HA2 -0.105 4.001 3.960 0.243 0.000 0.215 33 G HA3 -0.105 4.001 3.960 0.243 0.000 0.215 33 G C 1.448 176.473 174.900 0.210 0.000 1.165 33 G CA 0.438 45.655 45.100 0.195 0.000 0.784 33 G HN 0.952 nan 8.290 nan 0.000 0.535 34 H N -0.843 118.251 119.070 0.041 0.000 2.547 34 H HA 0.007 4.701 4.556 0.231 0.000 0.272 34 H C 2.252 177.576 175.328 -0.005 0.000 0.989 34 H CA 0.212 56.270 56.048 0.017 0.000 1.214 34 H CB 0.212 29.989 29.762 0.024 0.000 1.389 34 H HN 0.344 nan 8.280 nan 0.000 0.577 35 C N 0.609 119.972 119.300 0.106 0.000 2.435 35 C HA -0.081 4.525 4.460 0.243 0.000 0.279 35 C C 2.465 177.411 174.990 -0.074 0.000 1.321 35 C CA 0.829 59.862 59.018 0.025 0.000 1.752 35 C CB -0.477 27.309 27.740 0.077 0.000 1.959 35 C HN 0.512 nan 8.230 nan 0.000 0.500 36 K N 0.370 120.738 120.400 -0.053 0.000 2.155 36 K HA -0.005 4.461 4.320 0.243 0.000 0.203 36 K C 2.030 178.570 176.600 -0.100 0.000 1.052 36 K CA 1.122 57.354 56.287 -0.092 0.000 0.948 36 K CB -0.155 32.315 32.500 -0.050 0.000 0.728 36 K HN 0.502 nan 8.250 nan 0.000 0.448 37 M N 0.554 120.095 119.600 -0.098 0.000 2.067 37 M HA -0.139 4.487 4.480 0.243 0.000 0.260 37 M C 2.298 178.535 176.300 -0.105 0.000 1.069 37 M CA 1.712 56.939 55.300 -0.121 0.000 1.117 37 M CB -0.450 32.037 32.600 -0.188 0.000 1.334 37 M HN 0.230 nan 8.290 nan 0.000 0.407 38 I N -2.582 117.931 120.570 -0.096 0.000 3.419 38 I HA 0.138 4.454 4.170 0.243 0.000 0.286 38 I C 2.318 178.363 176.117 -0.120 0.000 1.268 38 I CA 0.616 61.859 61.300 -0.094 0.000 1.414 38 I CB -0.524 37.431 38.000 -0.074 0.000 1.074 38 I HN 0.055 nan 8.210 nan 0.000 0.457 39 A N 2.728 125.455 122.820 -0.154 0.000 1.865 39 A HA -0.059 4.407 4.320 0.243 0.000 0.217 39 A C 0.274 177.770 177.584 -0.147 0.000 1.191 39 A CA 1.945 53.863 52.037 -0.198 0.000 0.623 39 A CB -2.019 16.822 19.000 -0.266 0.000 0.826 39 A HN 0.410 nan 8.150 nan 0.000 0.444 40 P HA -0.086 nan 4.420 nan 0.000 0.218 40 P C 1.330 178.585 177.300 -0.074 0.000 1.149 40 P CA 0.827 63.875 63.100 -0.087 0.000 0.817 40 P CB -0.145 31.511 31.700 -0.074 0.000 0.785 41 I N -1.362 119.161 120.570 -0.078 0.000 2.286 41 I HA -0.222 4.094 4.170 0.243 0.000 0.248 41 I C 2.145 178.218 176.117 -0.073 0.000 1.115 41 I CA 1.381 62.641 61.300 -0.067 0.000 1.392 41 I CB -0.574 37.384 38.000 -0.069 0.000 1.065 41 I HN -0.088 nan 8.210 nan 0.000 0.418 42 L N -0.035 121.132 121.223 -0.093 0.000 2.156 42 L HA -0.160 4.326 4.340 0.243 0.000 0.208 42 L C 2.070 178.887 176.870 -0.088 0.000 1.095 42 L CA 0.897 55.676 54.840 -0.101 0.000 0.770 42 L CB -0.539 41.447 42.059 -0.122 0.000 0.914 42 L HN 0.209 nan 8.230 nan 0.000 0.439 43 D N 0.267 120.617 120.400 -0.084 0.000 2.097 43 D HA -0.181 4.605 4.640 0.243 0.000 0.195 43 D C 2.075 178.351 176.300 -0.038 0.000 0.989 43 D CA 1.194 55.154 54.000 -0.067 0.000 0.827 43 D CB 0.022 40.782 40.800 -0.067 0.000 0.966 43 D HN 0.377 nan 8.370 nan 0.000 0.456 44 E N 0.083 120.265 120.200 -0.030 0.000 2.110 44 E HA -0.125 4.371 4.350 0.243 0.000 0.193 44 E C 2.135 178.752 176.600 0.028 0.000 0.988 44 E CA 0.353 56.751 56.400 -0.003 0.000 0.804 44 E CB 0.148 29.846 29.700 -0.003 0.000 0.745 44 E HN 0.217 nan 8.360 nan 0.000 0.458 45 I N 0.986 121.558 120.570 0.004 0.000 2.252 45 I HA -0.191 4.125 4.170 0.243 0.000 0.245 45 I C 2.481 178.632 176.117 0.058 0.000 1.102 45 I CA 0.973 62.281 61.300 0.012 0.000 1.385 45 I CB -1.302 36.615 38.000 -0.138 0.000 1.064 45 I HN 0.017 nan 8.210 nan 0.000 0.414 46 A N 0.299 123.121 122.820 0.004 0.000 1.908 46 A HA -0.271 4.195 4.320 0.243 0.000 0.218 46 A C 2.193 179.801 177.584 0.040 0.000 1.181 46 A CA 1.983 54.028 52.037 0.012 0.000 0.627 46 A CB -0.787 18.192 19.000 -0.034 0.000 0.818 46 A HN 0.450 nan 8.150 nan 0.000 0.445 47 D N -0.497 119.921 120.400 0.030 0.000 2.103 47 D HA -0.200 4.586 4.640 0.243 0.000 0.190 47 D C 1.808 178.139 176.300 0.051 0.000 0.997 47 D CA 1.961 55.978 54.000 0.029 0.000 0.833 47 D CB -0.014 40.798 40.800 0.019 0.000 0.961 47 D HN 0.674 nan 8.370 nan 0.000 0.447 48 E N -1.460 118.799 120.200 0.098 0.000 2.250 48 E HA -0.080 4.415 4.350 0.243 0.000 0.192 48 E C 1.228 177.863 176.600 0.058 0.000 0.986 48 E CA 0.231 56.681 56.400 0.083 0.000 0.849 48 E CB 0.074 29.841 29.700 0.113 0.000 0.797 48 E HN 0.361 nan 8.360 nan 0.000 0.482 49 Y N 1.306 121.601 120.300 -0.009 0.000 2.470 49 Y HA 0.140 4.841 4.550 0.252 0.000 0.284 49 Y C 0.380 176.274 175.900 -0.010 0.000 1.188 49 Y CA -0.118 57.979 58.100 -0.006 0.000 1.269 49 Y CB 0.190 38.651 38.460 0.001 0.000 1.094 49 Y HN -0.069 nan 8.280 nan 0.000 0.518 50 Q N 0.436 120.291 119.800 0.092 0.000 2.257 50 Q HA 0.271 4.757 4.340 0.243 0.000 0.273 50 Q C 0.940 176.952 176.000 0.021 0.000 1.153 50 Q CA 1.083 56.913 55.803 0.045 0.000 0.922 50 Q CB -0.197 28.554 28.738 0.022 0.000 1.242 50 Q HN 0.721 nan 8.270 nan 0.000 0.409 51 G N 3.357 112.172 108.800 0.025 0.000 2.336 51 G HA2 -0.221 3.885 3.960 0.243 0.000 0.194 51 G HA3 -0.221 3.885 3.960 0.243 0.000 0.194 51 G C 0.433 175.342 174.900 0.016 0.000 0.999 51 G CA 0.195 45.300 45.100 0.010 0.000 0.669 51 G HN 0.634 nan 8.290 nan 0.000 0.482 52 K N -0.860 119.562 120.400 0.036 0.000 2.477 52 K HA 0.741 5.207 4.320 0.243 0.000 0.208 52 K C -0.039 176.622 176.600 0.102 0.000 1.117 52 K CA -0.263 56.053 56.287 0.049 0.000 1.039 52 K CB 1.201 33.714 32.500 0.021 0.000 0.937 52 K HN 0.611 nan 8.250 nan 0.000 0.570 53 L N 0.993 122.284 121.223 0.113 0.000 2.611 53 L HA 0.318 4.804 4.340 0.243 0.000 0.260 53 L C -1.881 175.026 176.870 0.062 0.000 0.924 53 L CA 0.026 54.933 54.840 0.112 0.000 0.901 53 L CB 2.512 44.686 42.059 0.191 0.000 1.369 53 L HN 0.109 nan 8.230 nan 0.000 0.415 54 T N 3.573 118.142 114.554 0.025 0.000 2.829 54 T HA 0.691 5.187 4.350 0.243 0.000 0.282 54 T C -0.576 174.108 174.700 -0.026 0.000 0.990 54 T CA -0.444 61.651 62.100 -0.009 0.000 1.028 54 T CB 1.585 70.434 68.868 -0.031 0.000 0.951 54 T HN 0.337 nan 8.240 nan 0.000 0.460 55 V N 2.310 122.196 119.914 -0.048 0.000 2.435 55 V HA 0.842 5.108 4.120 0.243 0.000 0.290 55 V C 0.135 176.167 176.094 -0.103 0.000 1.030 55 V CA -0.755 61.504 62.300 -0.069 0.000 0.881 55 V CB 1.202 32.978 31.823 -0.078 0.000 0.983 55 V HN 1.119 nan 8.190 nan 0.000 0.445 56 A N 4.681 127.439 122.820 -0.103 0.000 2.498 56 A HA 0.886 5.352 4.320 0.243 0.000 0.298 56 A C -0.822 176.709 177.584 -0.089 0.000 1.075 56 A CA -0.859 51.101 52.037 -0.128 0.000 0.714 56 A CB 1.904 20.813 19.000 -0.152 0.000 1.299 56 A HN 0.725 nan 8.150 nan 0.000 0.407 57 K N 0.402 120.778 120.400 -0.040 0.000 2.378 57 K HA 0.650 5.116 4.320 0.243 0.000 0.252 57 K C -1.894 174.842 176.600 0.227 0.000 0.931 57 K CA -0.456 55.923 56.287 0.154 0.000 0.794 57 K CB 2.408 35.075 32.500 0.279 0.000 1.181 57 K HN 0.578 nan 8.250 nan 0.000 0.425 58 L N 3.089 124.392 121.223 0.133 0.000 2.372 58 L HA 0.364 4.850 4.340 0.243 0.000 0.274 58 L C -0.953 175.710 176.870 -0.345 0.000 0.988 58 L CA -0.650 54.148 54.840 -0.069 0.000 0.833 58 L CB 1.351 43.243 42.059 -0.278 0.000 1.236 58 L HN 0.552 nan 8.230 nan 0.000 0.410 59 N N 5.067 123.450 118.700 -0.527 0.000 2.401 59 N HA 0.091 4.977 4.740 0.243 0.000 0.255 59 N C 1.116 176.340 175.510 -0.477 0.000 1.110 59 N CA -0.127 52.318 53.050 -1.009 0.000 0.949 59 N CB 1.036 38.924 38.487 -0.998 0.000 1.110 59 N HN 0.812 nan 8.380 nan 0.000 0.490 60 I N 0.462 120.803 120.570 -0.382 0.000 2.614 60 I HA -0.073 4.243 4.170 0.243 0.000 0.258 60 I C 0.626 176.698 176.117 -0.076 0.000 1.189 60 I CA 0.917 62.151 61.300 -0.110 0.000 1.462 60 I CB 0.075 38.082 38.000 0.012 0.000 1.092 60 I HN 0.176 nan 8.210 nan 0.000 0.442 61 D N 1.531 121.846 120.400 -0.142 0.000 2.120 61 D HA -0.135 4.651 4.640 0.243 0.000 0.202 61 D C 2.305 178.568 176.300 -0.062 0.000 0.972 61 D CA 1.399 55.373 54.000 -0.043 0.000 0.837 61 D CB -0.299 40.484 40.800 -0.027 0.000 0.989 61 D HN 0.576 nan 8.370 nan 0.000 0.469 62 Q N 0.027 119.752 119.800 -0.124 0.000 2.230 62 Q HA 0.045 4.531 4.340 0.243 0.000 0.202 62 Q C 0.100 176.065 176.000 -0.059 0.000 0.963 62 Q CA 0.640 56.391 55.803 -0.087 0.000 0.866 62 Q CB 0.219 28.889 28.738 -0.113 0.000 0.931 62 Q HN 0.144 nan 8.270 nan 0.000 0.452 63 N N 0.686 119.345 118.700 -0.069 0.000 2.841 63 N HA 0.163 5.049 4.740 0.243 0.000 0.257 63 N C -2.409 173.095 175.510 -0.010 0.000 1.396 63 N CA -1.029 52.003 53.050 -0.031 0.000 0.823 63 N CB 1.482 39.955 38.487 -0.023 0.000 1.162 63 N HN 0.024 nan 8.380 nan 0.000 0.503 64 P HA 0.046 nan 4.420 nan 0.000 0.237 64 P C 1.390 178.695 177.300 0.009 0.000 1.178 64 P CA 0.577 63.683 63.100 0.011 0.000 0.766 64 P CB 0.385 32.090 31.700 0.009 0.000 0.876 65 G N -1.027 107.773 108.800 0.000 0.000 2.539 65 G HA2 -0.101 4.005 3.960 0.243 0.000 0.215 65 G HA3 -0.101 4.005 3.960 0.243 0.000 0.215 65 G C 1.299 176.182 174.900 -0.028 0.000 1.141 65 G CA 0.679 45.770 45.100 -0.014 0.000 0.806 65 G HN 0.156 nan 8.290 nan 0.000 0.533 66 T N 1.448 115.987 114.554 -0.026 0.000 2.894 66 T HA 0.177 4.673 4.350 0.243 0.000 0.258 66 T C 2.834 177.570 174.700 0.061 0.000 1.043 66 T CA 1.051 63.111 62.100 -0.066 0.000 1.141 66 T CB -0.197 68.484 68.868 -0.310 0.000 0.873 66 T HN 0.289 nan 8.240 nan 0.000 0.449 67 A N 2.241 125.106 122.820 0.075 0.000 1.940 67 A HA -0.004 4.462 4.320 0.243 0.000 0.219 67 A C 0.017 177.554 177.584 -0.079 0.000 1.176 67 A CA 1.195 53.157 52.037 -0.125 0.000 0.631 67 A CB -1.539 17.371 19.000 -0.149 0.000 0.814 67 A HN 0.370 nan 8.150 nan 0.000 0.446 68 P HA -0.135 nan 4.420 nan 0.000 0.220 68 P C 0.898 178.143 177.300 -0.091 0.000 1.148 68 P CA 1.298 64.365 63.100 -0.056 0.000 0.803 68 P CB -0.081 31.593 31.700 -0.044 0.000 0.782 69 K N -1.801 118.514 120.400 -0.141 0.000 2.362 69 K HA -0.095 4.371 4.320 0.243 0.000 0.200 69 K C 0.842 177.145 176.600 -0.495 0.000 1.046 69 K CA 1.124 57.217 56.287 -0.322 0.000 0.952 69 K CB -0.348 31.880 32.500 -0.453 0.000 0.753 69 K HN 0.317 nan 8.250 nan 0.000 0.466 70 Y N -0.143 120.112 120.300 -0.076 0.000 2.584 70 Y HA 0.234 4.933 4.550 0.248 0.000 0.254 70 Y C 0.987 176.830 175.900 -0.095 0.000 1.177 70 Y CA -0.317 57.743 58.100 -0.066 0.000 1.216 70 Y CB 0.897 39.310 38.460 -0.078 0.000 1.172 70 Y HN 0.095 nan 8.280 nan 0.000 0.529 71 G N 1.871 110.662 108.800 -0.015 0.000 2.366 71 G HA2 -0.317 3.789 3.960 0.243 0.000 0.299 71 G HA3 -0.317 3.789 3.960 0.243 0.000 0.299 71 G C -0.083 174.798 174.900 -0.031 0.000 1.020 71 G CA 0.044 45.128 45.100 -0.026 0.000 1.026 71 G HN 0.437 nan 8.290 nan 0.000 0.512 72 I N -0.327 120.202 120.570 -0.068 0.000 2.379 72 I HA 0.201 4.517 4.170 0.243 0.000 0.290 72 I C 1.723 177.810 176.117 -0.051 0.000 1.063 72 I CA -0.369 60.871 61.300 -0.101 0.000 1.351 72 I CB 0.826 38.673 38.000 -0.254 0.000 1.410 72 I HN 0.199 nan 8.210 nan 0.000 0.505 73 R N 4.083 124.568 120.500 -0.025 0.000 2.254 73 R HA 0.242 4.728 4.340 0.243 0.000 0.195 73 R C 0.716 177.030 176.300 0.023 0.000 0.957 73 R CA -0.049 56.049 56.100 -0.002 0.000 1.024 73 R CB 0.470 30.768 30.300 -0.003 0.000 0.952 73 R HN 0.795 nan 8.270 nan 0.000 0.484 74 G N 0.883 109.700 108.800 0.028 0.000 2.698 74 G HA2 0.504 4.610 3.960 0.243 0.000 0.293 74 G HA3 0.504 4.610 3.960 0.243 0.000 0.293 74 G C -1.244 173.701 174.900 0.075 0.000 1.437 74 G CA -0.791 44.350 45.100 0.068 0.000 0.852 74 G HN 0.120 nan 8.290 nan 0.000 0.499 75 I N -1.106 119.536 120.570 0.120 0.000 2.740 75 I HA 0.778 5.094 4.170 0.243 0.000 0.303 75 I C -2.428 173.746 176.117 0.095 0.000 1.044 75 I CA -2.818 58.546 61.300 0.107 0.000 1.064 75 I CB 2.610 40.659 38.000 0.083 0.000 1.249 75 I HN 0.249 nan 8.210 nan 0.000 0.433 76 P HA 0.250 nan 4.420 nan 0.000 0.281 76 P C -0.748 176.605 177.300 0.089 0.000 1.252 76 P CA -0.002 63.167 63.100 0.114 0.000 0.778 76 P CB 1.172 32.933 31.700 0.102 0.000 0.895 77 T N 3.754 118.387 114.554 0.130 0.000 2.797 77 T HA 0.457 4.953 4.350 0.243 0.000 0.279 77 T C 0.125 174.929 174.700 0.173 0.000 0.991 77 T CA -0.430 61.724 62.100 0.091 0.000 0.979 77 T CB 0.552 69.432 68.868 0.020 0.000 0.943 77 T HN 0.207 nan 8.240 nan 0.000 0.444 78 L N 3.869 125.120 121.223 0.047 0.000 2.282 78 L HA 0.538 5.024 4.340 0.243 0.000 0.288 78 L C -0.906 176.000 176.870 0.060 0.000 1.033 78 L CA -0.934 53.929 54.840 0.039 0.000 0.807 78 L CB 0.980 42.946 42.059 -0.154 0.000 1.209 78 L HN 0.332 nan 8.230 nan 0.000 0.423 79 L N 4.526 125.842 121.223 0.155 0.000 2.325 79 L HA 0.415 4.901 4.340 0.243 0.000 0.281 79 L C -0.511 176.378 176.870 0.031 0.000 1.004 79 L CA -0.262 54.596 54.840 0.031 0.000 0.823 79 L CB 1.655 43.703 42.059 -0.019 0.000 1.236 79 L HN 0.358 nan 8.230 nan 0.000 0.415 80 L N 4.461 125.697 121.223 0.022 0.000 2.260 80 L HA 0.519 5.005 4.340 0.243 0.000 0.289 80 L C -0.993 175.796 176.870 -0.135 0.000 1.057 80 L CA 0.352 55.224 54.840 0.052 0.000 0.811 80 L CB 0.017 42.160 42.059 0.140 0.000 1.184 80 L HN 0.252 nan 8.230 nan 0.000 0.429 81 F N 4.422 124.395 119.950 0.040 0.000 2.422 81 F HA 0.548 5.212 4.527 0.229 0.000 0.333 81 F C 0.333 176.141 175.800 0.015 0.000 1.095 81 F CA -0.445 57.571 58.000 0.026 0.000 1.038 81 F CB 1.393 40.393 39.000 -0.000 0.000 1.156 81 F HN 0.308 nan 8.300 nan 0.000 0.483 82 K N 2.498 123.019 120.400 0.202 0.000 2.426 82 K HA 0.258 4.724 4.320 0.243 0.000 0.254 82 K C -0.777 175.901 176.600 0.129 0.000 0.936 82 K CA -0.921 55.441 56.287 0.124 0.000 0.801 82 K CB 1.398 33.937 32.500 0.065 0.000 1.139 82 K HN 0.576 nan 8.250 nan 0.000 0.424 83 N N 1.862 120.618 118.700 0.093 0.000 2.699 83 N HA -0.226 4.660 4.740 0.243 0.000 0.256 83 N C 0.596 176.165 175.510 0.098 0.000 0.993 83 N CA 1.400 54.493 53.050 0.072 0.000 0.759 83 N CB -1.054 37.467 38.487 0.056 0.000 0.906 83 N HN 1.164 nan 8.380 nan 0.000 0.541 84 G N -1.280 107.585 108.800 0.108 0.000 2.175 84 G HA2 -0.357 3.749 3.960 0.243 0.000 0.265 84 G HA3 -0.357 3.749 3.960 0.243 0.000 0.265 84 G C -0.057 175.028 174.900 0.309 0.000 0.979 84 G CA 1.075 46.245 45.100 0.116 0.000 0.663 84 G HN 0.641 nan 8.290 nan 0.000 0.533 85 E N -0.567 119.850 120.200 0.361 0.000 2.238 85 E HA 0.597 5.093 4.350 0.243 0.000 0.267 85 E C 0.287 177.048 176.600 0.268 0.000 0.887 85 E CA -0.708 55.890 56.400 0.329 0.000 0.769 85 E CB 1.855 31.658 29.700 0.173 0.000 1.187 85 E HN 0.301 nan 8.360 nan 0.000 0.416 86 V N 4.009 123.988 119.914 0.108 0.000 2.485 86 V HA 0.246 4.512 4.120 0.243 0.000 0.287 86 V C 0.954 176.990 176.094 -0.097 0.000 1.022 86 V CA 0.937 63.105 62.300 -0.221 0.000 1.067 86 V CB 0.581 32.286 31.823 -0.197 0.000 0.967 86 V HN 0.885 nan 8.190 nan 0.000 0.479 87 A N 4.079 126.823 122.820 -0.128 0.000 1.973 87 A HA 0.778 5.244 4.320 0.243 0.000 0.210 87 A C 0.958 178.484 177.584 -0.097 0.000 1.200 87 A CA 0.839 52.829 52.037 -0.078 0.000 0.707 87 A CB 0.237 19.200 19.000 -0.062 0.000 0.862 87 A HN 1.287 nan 8.150 nan 0.000 0.461 88 A N -1.468 121.295 122.820 -0.096 0.000 2.608 88 A HA 0.630 5.096 4.320 0.243 0.000 0.292 88 A C -0.455 177.213 177.584 0.140 0.000 1.066 88 A CA 0.200 52.228 52.037 -0.015 0.000 0.676 88 A CB 0.367 19.240 19.000 -0.211 0.000 1.277 88 A HN 0.940 nan 8.150 nan 0.000 0.413 89 T N -0.693 114.004 114.554 0.239 0.000 2.896 89 T HA 0.837 5.333 4.350 0.243 0.000 0.297 89 T C -1.109 173.690 174.700 0.164 0.000 1.108 89 T CA -0.805 61.397 62.100 0.171 0.000 1.004 89 T CB 2.113 71.007 68.868 0.044 0.000 1.159 89 T HN 0.739 nan 8.240 nan 0.000 0.499 90 K N 1.963 122.320 120.400 -0.071 0.000 2.565 90 K HA 0.482 4.948 4.320 0.243 0.000 0.249 90 K C -1.760 174.773 176.600 -0.112 0.000 0.958 90 K CA -0.628 55.545 56.287 -0.190 0.000 0.806 90 K CB 2.199 34.315 32.500 -0.641 0.000 1.194 90 K HN 0.657 nan 8.250 nan 0.000 0.434 91 V N 3.029 122.911 119.914 -0.053 0.000 2.328 91 V HA 0.754 5.020 4.120 0.243 0.000 0.278 91 V C 0.602 176.684 176.094 -0.019 0.000 1.021 91 V CA 0.114 62.399 62.300 -0.024 0.000 0.838 91 V CB 0.460 32.279 31.823 -0.007 0.000 0.999 91 V HN 0.996 nan 8.190 nan 0.000 0.447 92 G N 3.846 112.640 108.800 -0.009 0.000 2.423 92 G HA2 0.421 4.527 3.960 0.243 0.000 0.684 92 G HA3 0.421 4.527 3.960 0.243 0.000 0.684 92 G C -0.360 174.548 174.900 0.015 0.000 1.309 92 G CA -0.309 44.796 45.100 0.009 0.000 0.950 92 G HN 1.252 nan 8.290 nan 0.000 0.587 93 A N -0.506 122.357 122.820 0.072 0.000 2.366 93 A HA 0.918 5.384 4.320 0.243 0.000 0.249 93 A C 0.605 178.198 177.584 0.016 0.000 1.084 93 A CA 0.750 52.831 52.037 0.072 0.000 0.794 93 A CB 0.299 19.412 19.000 0.188 0.000 1.034 93 A HN 2.285 nan 8.150 nan 0.000 0.491 94 L N -1.157 120.054 121.223 -0.020 0.000 2.568 94 L HA 0.788 5.274 4.340 0.243 0.000 0.257 94 L C -0.100 176.749 176.870 -0.035 0.000 1.024 94 L CA -0.718 54.104 54.840 -0.030 0.000 0.854 94 L CB 1.584 43.606 42.059 -0.062 0.000 1.460 94 L HN 0.762 nan 8.230 nan 0.000 0.409 95 S N -0.320 115.366 115.700 -0.024 0.000 2.624 95 S HA 0.242 4.858 4.470 0.243 0.000 0.263 95 S C 0.757 175.343 174.600 -0.024 0.000 1.287 95 S CA -0.065 58.120 58.200 -0.024 0.000 0.990 95 S CB 1.433 64.626 63.200 -0.012 0.000 0.950 95 S HN 0.932 nan 8.310 nan 0.000 0.561 96 K N 0.724 121.111 120.400 -0.021 0.000 2.057 96 K HA -0.077 4.389 4.320 0.243 0.000 0.207 96 K C 2.120 178.724 176.600 0.007 0.000 1.049 96 K CA 1.426 57.705 56.287 -0.014 0.000 0.931 96 K CB -1.242 31.253 32.500 -0.009 0.000 0.714 96 K HN 0.825 nan 8.250 nan 0.000 0.440 97 G N 0.852 109.661 108.800 0.015 0.000 2.446 97 G HA2 -0.289 3.817 3.960 0.243 0.000 0.217 97 G HA3 -0.289 3.817 3.960 0.243 0.000 0.217 97 G C 1.359 176.282 174.900 0.039 0.000 1.168 97 G CA 0.673 45.791 45.100 0.031 0.000 0.771 97 G HN 0.413 nan 8.290 nan 0.000 0.551 98 Q N -0.811 119.006 119.800 0.028 0.000 2.084 98 Q HA -0.056 4.430 4.340 0.243 0.000 0.202 98 Q C 2.510 178.547 176.000 0.062 0.000 0.978 98 Q CA 0.959 56.787 55.803 0.040 0.000 0.844 98 Q CB -0.255 28.495 28.738 0.019 0.000 0.898 98 Q HN 0.391 nan 8.270 nan 0.000 0.426 99 L N 1.377 122.613 121.223 0.021 0.000 2.083 99 L HA -0.185 4.301 4.340 0.243 0.000 0.209 99 L C 1.846 178.758 176.870 0.071 0.000 1.083 99 L CA 1.804 56.655 54.840 0.019 0.000 0.752 99 L CB -0.357 41.663 42.059 -0.064 0.000 0.899 99 L HN 0.049 nan 8.230 nan 0.000 0.433 100 K N -0.390 120.042 120.400 0.055 0.000 2.057 100 K HA -0.187 4.279 4.320 0.243 0.000 0.207 100 K C 1.886 178.562 176.600 0.126 0.000 1.049 100 K CA 1.690 58.039 56.287 0.104 0.000 0.931 100 K CB -0.209 32.379 32.500 0.146 0.000 0.714 100 K HN 0.496 nan 8.250 nan 0.000 0.440 101 E N 0.484 120.750 120.200 0.110 0.000 2.033 101 E HA -0.225 4.271 4.350 0.243 0.000 0.199 101 E C 1.900 178.567 176.600 0.111 0.000 1.011 101 E CA 1.422 57.881 56.400 0.098 0.000 0.815 101 E CB -0.344 29.410 29.700 0.090 0.000 0.755 101 E HN 0.200 nan 8.360 nan 0.000 0.451 102 F N 1.657 121.604 119.950 -0.004 0.000 2.063 102 F HA -0.280 4.405 4.527 0.264 0.000 0.298 102 F C 2.007 177.799 175.800 -0.013 0.000 1.109 102 F CA 1.630 59.622 58.000 -0.014 0.000 1.212 102 F CB -0.252 38.731 39.000 -0.029 0.000 0.973 102 F HN -0.074 nan 8.300 nan 0.000 0.480 103 L N -0.205 121.070 121.223 0.087 0.000 2.017 103 L HA -0.245 4.241 4.340 0.243 0.000 0.208 103 L C 2.194 179.060 176.870 -0.007 0.000 1.073 103 L CA 1.638 56.477 54.840 -0.002 0.000 0.745 103 L CB -1.011 41.044 42.059 -0.006 0.000 0.894 103 L HN 0.074 nan 8.230 nan 0.000 0.432 104 D N 0.519 120.950 120.400 0.052 0.000 2.158 104 D HA -0.191 4.595 4.640 0.243 0.000 0.197 104 D C 2.188 178.470 176.300 -0.030 0.000 0.995 104 D CA 1.491 55.512 54.000 0.035 0.000 0.846 104 D CB -0.181 40.651 40.800 0.054 0.000 0.941 104 D HN 0.331 nan 8.370 nan 0.000 0.456 105 A N 0.161 122.934 122.820 -0.079 0.000 2.131 105 A HA -0.158 4.308 4.320 0.243 0.000 0.220 105 A C 1.798 179.290 177.584 -0.153 0.000 1.158 105 A CA 1.264 53.230 52.037 -0.118 0.000 0.665 105 A CB -0.116 18.791 19.000 -0.154 0.000 0.795 105 A HN 0.184 nan 8.150 nan 0.000 0.460 106 N N -1.169 117.427 118.700 -0.174 0.000 2.360 106 N HA 0.161 5.046 4.740 0.243 0.000 0.211 106 N C 0.212 175.677 175.510 -0.075 0.000 1.147 106 N CA 0.068 53.021 53.050 -0.162 0.000 0.866 106 N CB 0.314 38.642 38.487 -0.266 0.000 1.206 106 N HN 0.381 nan 8.380 nan 0.000 0.478 107 L N 2.429 123.630 121.223 -0.037 0.000 2.873 107 L HA 0.357 4.843 4.340 0.243 0.000 0.236 107 L C 0.938 177.807 176.870 -0.002 0.000 1.375 107 L CA -0.437 54.406 54.840 0.005 0.000 1.239 107 L CB -0.963 41.131 42.059 0.058 0.000 1.603 107 L HN -0.028 nan 8.230 nan 0.000 0.430 108 A N 0.000 122.810 122.820 -0.017 0.000 2.254 108 A HA 0.000 4.466 4.320 0.243 0.000 0.244 108 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 108 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486