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 2g5i_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVTREEVEHI ANLARLQISP EETEEMANTL ESILDFAKQN DSADTEGVEP DATA SEQUENCE TYHVLDLQNV LREDKAIKGI PQELALKNAK ETEDGQFKVP TIMNEEDA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.295 56.287 0.014 0.000 0.838 3 K CB 0.000 32.508 32.500 0.014 0.000 1.064 4 V N 1.407 121.333 119.914 0.018 0.000 5.406 4 V HA -0.189 3.897 4.120 -0.058 0.000 0.323 4 V C -0.317 175.789 176.094 0.020 0.000 0.668 4 V CA 1.193 63.505 62.300 0.020 0.000 1.227 4 V CB -2.365 29.469 31.823 0.019 0.000 1.455 4 V HN 0.877 nan 8.190 nan 0.000 0.456 5 T N 1.489 116.057 114.554 0.023 0.000 2.922 5 T HA 0.585 4.900 4.350 -0.058 0.000 0.285 5 T C 1.066 175.781 174.700 0.024 0.000 1.005 5 T CA -0.158 61.955 62.100 0.021 0.000 1.061 5 T CB 2.201 71.081 68.868 0.019 0.000 1.007 5 T HN 0.503 nan 8.240 nan 0.000 0.502 6 R N 0.642 121.153 120.500 0.019 0.000 2.191 6 R HA -0.264 4.041 4.340 -0.058 0.000 0.248 6 R C 2.115 178.432 176.300 0.028 0.000 1.127 6 R CA 2.557 58.669 56.100 0.020 0.000 0.943 6 R CB -0.504 29.805 30.300 0.014 0.000 0.891 6 R HN 0.796 nan 8.270 nan 0.000 0.439 7 E N 0.050 120.266 120.200 0.027 0.000 2.070 7 E HA -0.216 4.099 4.350 -0.058 0.000 0.197 7 E C 1.881 178.521 176.600 0.068 0.000 1.004 7 E CA 1.249 57.669 56.400 0.033 0.000 0.805 7 E CB -0.242 29.468 29.700 0.016 0.000 0.744 7 E HN 0.251 nan 8.360 nan 0.000 0.451 8 E N 0.298 120.540 120.200 0.070 0.000 2.085 8 E HA -0.133 4.183 4.350 -0.058 0.000 0.194 8 E C 2.097 178.745 176.600 0.081 0.000 0.994 8 E CA 0.634 57.094 56.400 0.100 0.000 0.801 8 E CB -0.240 29.500 29.700 0.067 0.000 0.743 8 E HN 0.134 nan 8.360 nan 0.000 0.453 9 V N 1.207 121.151 119.914 0.051 0.000 2.343 9 V HA -0.231 3.854 4.120 -0.058 0.000 0.247 9 V C 2.178 178.297 176.094 0.043 0.000 1.051 9 V CA 2.006 64.326 62.300 0.034 0.000 1.036 9 V CB -0.381 31.456 31.823 0.024 0.000 0.654 9 V HN 0.296 nan 8.190 nan 0.000 0.451 10 E N -1.008 119.226 120.200 0.057 0.000 2.106 10 E HA -0.226 4.090 4.350 -0.058 0.000 0.192 10 E C 2.116 178.780 176.600 0.108 0.000 0.984 10 E CA 1.207 57.643 56.400 0.061 0.000 0.806 10 E CB -0.248 29.481 29.700 0.048 0.000 0.750 10 E HN 0.770 nan 8.360 nan 0.000 0.458 11 H N 0.806 119.878 119.070 0.003 0.000 2.321 11 H HA -0.109 4.449 4.556 0.003 0.000 0.300 11 H C 2.247 177.577 175.328 0.002 0.000 1.087 11 H CA 1.190 57.239 56.048 0.002 0.000 1.319 11 H CB 0.113 29.876 29.762 0.002 0.000 1.379 11 H HN 0.060 nan 8.280 nan 0.000 0.501 12 I N 1.005 121.541 120.570 -0.058 0.000 2.076 12 I HA -0.296 3.839 4.170 -0.058 0.000 0.237 12 I C 2.998 179.083 176.117 -0.054 0.000 1.059 12 I CA 1.142 62.363 61.300 -0.130 0.000 1.317 12 I CB -0.557 37.398 38.000 -0.074 0.000 1.037 12 I HN 0.355 nan 8.210 nan 0.000 0.398 13 A N 0.525 123.339 122.820 -0.009 0.000 1.997 13 A HA -0.288 3.997 4.320 -0.058 0.000 0.221 13 A C 2.114 179.705 177.584 0.012 0.000 1.172 13 A CA 2.287 54.326 52.037 0.003 0.000 0.645 13 A CB -0.812 18.196 19.000 0.015 0.000 0.813 13 A HN 0.516 nan 8.150 nan 0.000 0.454 14 N N -0.359 118.362 118.700 0.034 0.000 2.207 14 N HA 0.003 4.708 4.740 -0.058 0.000 0.182 14 N C 1.771 177.301 175.510 0.033 0.000 1.020 14 N CA 0.990 54.071 53.050 0.052 0.000 0.858 14 N CB -0.255 38.296 38.487 0.107 0.000 0.991 14 N HN 0.504 nan 8.380 nan 0.000 0.427 15 L N 1.137 122.361 121.223 0.002 0.000 1.956 15 L HA -0.108 4.198 4.340 -0.058 0.000 0.216 15 L C 1.199 178.054 176.870 -0.025 0.000 1.073 15 L CA 0.947 55.768 54.840 -0.033 0.000 0.762 15 L CB -0.751 41.228 42.059 -0.134 0.000 0.889 15 L HN 0.088 nan 8.230 nan 0.000 0.433 16 A N -0.025 122.774 122.820 -0.034 0.000 2.366 16 A HA 0.237 4.522 4.320 -0.058 0.000 0.249 16 A C 0.071 177.648 177.584 -0.011 0.000 1.084 16 A CA -0.279 51.744 52.037 -0.023 0.000 0.794 16 A CB 0.238 19.224 19.000 -0.025 0.000 1.034 16 A HN 0.211 nan 8.150 nan 0.000 0.491 17 R N 1.422 121.917 120.500 -0.009 0.000 2.870 17 R HA 0.364 4.669 4.340 -0.058 0.000 0.254 17 R C -1.233 175.065 176.300 -0.003 0.000 1.392 17 R CA 0.243 56.341 56.100 -0.003 0.000 1.322 17 R CB -0.830 29.467 30.300 -0.004 0.000 1.205 17 R HN 0.576 nan 8.270 nan 0.000 0.597 18 L N 1.064 122.287 121.223 -0.001 0.000 2.386 18 L HA 0.409 4.714 4.340 -0.058 0.000 0.271 18 L C 0.204 177.076 176.870 0.004 0.000 0.993 18 L CA -0.722 54.118 54.840 0.000 0.000 0.819 18 L CB 2.752 44.809 42.059 -0.002 0.000 1.294 18 L HN 0.221 nan 8.230 nan 0.000 0.414 19 Q N 3.393 123.195 119.800 0.004 0.000 2.243 19 Q HA 0.614 4.920 4.340 -0.058 0.000 0.252 19 Q C -1.351 174.653 176.000 0.006 0.000 0.909 19 Q CA -0.674 55.132 55.803 0.006 0.000 0.922 19 Q CB 1.797 30.538 28.738 0.005 0.000 1.215 19 Q HN 0.541 nan 8.270 nan 0.000 0.427 20 I N 0.029 120.604 120.570 0.008 0.000 2.610 20 I HA 0.387 4.522 4.170 -0.058 0.000 0.289 20 I C -0.302 175.820 176.117 0.008 0.000 1.163 20 I CA -0.656 60.648 61.300 0.007 0.000 1.044 20 I CB 1.730 39.734 38.000 0.008 0.000 1.251 20 I HN 0.450 nan 8.210 nan 0.000 0.424 21 S N 4.383 120.086 115.700 0.006 0.000 2.686 21 S HA 0.715 5.150 4.470 -0.058 0.000 0.270 21 S C -2.047 172.557 174.600 0.007 0.000 1.194 21 S CA -1.001 57.203 58.200 0.006 0.000 0.990 21 S CB 1.026 64.229 63.200 0.005 0.000 1.029 21 S HN 0.519 nan 8.310 nan 0.000 0.560 22 P HA -0.130 nan 4.420 nan 0.000 0.199 22 P C 1.563 178.866 177.300 0.005 0.000 1.118 22 P CA 1.609 64.712 63.100 0.006 0.000 0.913 22 P CB -0.328 31.375 31.700 0.006 0.000 0.738 23 E N 0.152 120.355 120.200 0.004 0.000 2.559 23 E HA -0.366 3.949 4.350 -0.058 0.000 0.252 23 E C 1.229 177.831 176.600 0.003 0.000 1.177 23 E CA 2.372 58.774 56.400 0.003 0.000 1.084 23 E CB -0.521 29.180 29.700 0.003 0.000 0.904 23 E HN 0.459 nan 8.360 nan 0.000 0.442 24 E N -1.038 119.164 120.200 0.004 0.000 2.415 24 E HA 0.024 4.339 4.350 -0.058 0.000 0.197 24 E C 1.896 178.500 176.600 0.005 0.000 1.007 24 E CA 0.880 57.282 56.400 0.004 0.000 0.890 24 E CB 0.184 29.886 29.700 0.003 0.000 0.891 24 E HN 0.230 nan 8.360 nan 0.000 0.496 25 T N 1.681 116.239 114.554 0.007 0.000 2.812 25 T HA -0.116 4.199 4.350 -0.058 0.000 0.264 25 T C 1.765 176.470 174.700 0.009 0.000 1.042 25 T CA 1.334 63.440 62.100 0.009 0.000 1.140 25 T CB -0.067 68.808 68.868 0.011 0.000 0.870 25 T HN 0.099 nan 8.240 nan 0.000 0.445 26 E N 0.784 120.989 120.200 0.008 0.000 2.347 26 E HA -0.066 4.249 4.350 -0.058 0.000 0.196 26 E C 2.069 178.672 176.600 0.006 0.000 1.008 26 E CA 0.574 56.979 56.400 0.007 0.000 0.852 26 E CB 0.075 29.779 29.700 0.006 0.000 0.783 26 E HN 0.597 nan 8.360 nan 0.000 0.505 27 E N -0.398 119.805 120.200 0.005 0.000 2.051 27 E HA -0.183 4.132 4.350 -0.058 0.000 0.189 27 E C 1.825 178.428 176.600 0.004 0.000 0.979 27 E CA 0.938 57.340 56.400 0.003 0.000 0.803 27 E CB -0.050 29.651 29.700 0.002 0.000 0.761 27 E HN 0.206 nan 8.360 nan 0.000 0.451 28 M N 0.832 120.435 119.600 0.006 0.000 2.446 28 M HA 0.009 4.455 4.480 -0.058 0.000 0.263 28 M C 1.753 178.059 176.300 0.010 0.000 1.066 28 M CA 1.346 56.650 55.300 0.007 0.000 1.087 28 M CB -0.215 32.389 32.600 0.007 0.000 1.406 28 M HN 0.216 nan 8.290 nan 0.000 0.459 29 A N 0.035 122.862 122.820 0.010 0.000 1.930 29 A HA -0.123 4.162 4.320 -0.058 0.000 0.217 29 A C 1.949 179.540 177.584 0.012 0.000 1.175 29 A CA 1.762 53.806 52.037 0.012 0.000 0.627 29 A CB -0.667 18.340 19.000 0.012 0.000 0.815 29 A HN 0.601 nan 8.150 nan 0.000 0.443 30 N N 0.028 118.733 118.700 0.009 0.000 2.124 30 N HA -0.123 4.582 4.740 -0.058 0.000 0.188 30 N C 2.127 177.643 175.510 0.010 0.000 1.045 30 N CA 2.405 55.460 53.050 0.009 0.000 0.846 30 N CB -1.248 37.242 38.487 0.005 0.000 1.020 30 N HN 0.640 nan 8.380 nan 0.000 0.432 31 T N 1.191 115.749 114.554 0.007 0.000 2.624 31 T HA -0.164 4.151 4.350 -0.058 0.000 0.268 31 T C 1.968 176.679 174.700 0.017 0.000 1.041 31 T CA 0.975 63.079 62.100 0.007 0.000 1.159 31 T CB -0.632 68.238 68.868 0.003 0.000 0.863 31 T HN -0.018 nan 8.240 nan 0.000 0.434 32 L N 1.469 122.703 121.223 0.018 0.000 2.079 32 L HA -0.021 4.285 4.340 -0.058 0.000 0.210 32 L C 2.799 179.687 176.870 0.030 0.000 1.081 32 L CA 1.804 56.658 54.840 0.024 0.000 0.752 32 L CB -1.457 40.612 42.059 0.018 0.000 0.896 32 L HN 0.362 nan 8.230 nan 0.000 0.433 33 E N -0.540 119.675 120.200 0.025 0.000 2.118 33 E HA -0.147 4.169 4.350 -0.058 0.000 0.195 33 E C 2.206 178.828 176.600 0.038 0.000 0.992 33 E CA 1.322 57.739 56.400 0.027 0.000 0.804 33 E CB 0.222 29.934 29.700 0.021 0.000 0.741 33 E HN 0.430 nan 8.360 nan 0.000 0.458 34 S N 0.382 116.104 115.700 0.037 0.000 2.329 34 S HA -0.021 4.414 4.470 -0.058 0.000 0.215 34 S C 2.166 176.821 174.600 0.093 0.000 1.031 34 S CA 0.742 58.970 58.200 0.047 0.000 0.985 34 S CB -0.260 62.951 63.200 0.017 0.000 0.917 34 S HN 0.236 nan 8.310 nan 0.000 0.441 35 I N 1.902 122.525 120.570 0.088 0.000 2.091 35 I HA -0.298 3.837 4.170 -0.058 0.000 0.240 35 I C 2.207 178.442 176.117 0.198 0.000 1.046 35 I CA 1.495 62.895 61.300 0.165 0.000 1.306 35 I CB -0.563 37.506 38.000 0.115 0.000 1.018 35 I HN 0.264 nan 8.210 nan 0.000 0.404 36 L N 0.036 121.321 121.223 0.104 0.000 2.081 36 L HA -0.300 4.005 4.340 -0.058 0.000 0.212 36 L C 2.435 179.344 176.870 0.066 0.000 1.080 36 L CA 1.649 56.527 54.840 0.064 0.000 0.754 36 L CB -0.812 41.269 42.059 0.037 0.000 0.893 36 L HN 0.459 nan 8.230 nan 0.000 0.433 37 D N -0.036 120.417 120.400 0.088 0.000 2.144 37 D HA -0.255 4.350 4.640 -0.058 0.000 0.199 37 D C 2.103 178.477 176.300 0.124 0.000 0.984 37 D CA 1.223 55.272 54.000 0.082 0.000 0.834 37 D CB 0.108 40.955 40.800 0.078 0.000 0.955 37 D HN 0.258 nan 8.370 nan 0.000 0.465 38 F N 1.901 121.849 119.950 -0.003 0.000 2.084 38 F HA -0.024 4.466 4.527 -0.063 0.000 0.296 38 F C 2.200 177.997 175.800 -0.004 0.000 1.111 38 F CA 1.692 59.690 58.000 -0.004 0.000 1.224 38 F CB -0.817 38.181 39.000 -0.004 0.000 0.991 38 F HN -0.031 nan 8.300 nan 0.000 0.471 39 A N 0.481 123.185 122.820 -0.193 0.000 2.125 39 A HA -0.148 4.138 4.320 -0.058 0.000 0.219 39 A C 2.080 179.546 177.584 -0.196 0.000 1.156 39 A CA 1.150 53.008 52.037 -0.297 0.000 0.671 39 A CB -0.692 18.234 19.000 -0.122 0.000 0.794 39 A HN 0.342 nan 8.150 nan 0.000 0.459 40 K N -0.001 120.334 120.400 -0.110 0.000 2.442 40 K HA -0.124 4.162 4.320 -0.058 0.000 0.198 40 K C 1.798 178.343 176.600 -0.091 0.000 1.042 40 K CA 0.905 57.149 56.287 -0.072 0.000 0.958 40 K CB -0.261 32.223 32.500 -0.027 0.000 0.766 40 K HN 0.703 nan 8.250 nan 0.000 0.474 41 Q N 0.701 120.414 119.800 -0.144 0.000 2.112 41 Q HA -0.149 4.157 4.340 -0.058 0.000 0.206 41 Q C 1.506 177.439 176.000 -0.111 0.000 0.987 41 Q CA 1.131 56.857 55.803 -0.129 0.000 0.858 41 Q CB -0.159 28.462 28.738 -0.195 0.000 0.905 41 Q HN 0.332 nan 8.270 nan 0.000 0.420 42 N N 1.068 119.687 118.700 -0.136 0.000 2.430 42 N HA -0.137 4.568 4.740 -0.058 0.000 0.186 42 N C 0.714 176.183 175.510 -0.068 0.000 1.032 42 N CA 0.966 53.956 53.050 -0.100 0.000 0.893 42 N CB -0.170 38.254 38.487 -0.104 0.000 0.957 42 N HN 0.290 nan 8.380 nan 0.000 0.442 43 D N -0.258 120.106 120.400 -0.061 0.000 2.350 43 D HA -0.006 4.599 4.640 -0.058 0.000 0.216 43 D C 1.131 177.411 176.300 -0.034 0.000 0.968 43 D CA 0.532 54.507 54.000 -0.042 0.000 0.894 43 D CB 0.007 40.786 40.800 -0.035 0.000 0.909 43 D HN 0.099 nan 8.370 nan 0.000 0.520 44 S N -0.151 115.527 115.700 -0.037 0.000 2.528 44 S HA 0.179 4.614 4.470 -0.058 0.000 0.219 44 S C 0.933 175.517 174.600 -0.028 0.000 0.985 44 S CA -0.277 57.906 58.200 -0.027 0.000 0.914 44 S CB 0.438 63.624 63.200 -0.024 0.000 0.776 44 S HN 0.268 nan 8.310 nan 0.000 0.526 45 A N 2.047 124.846 122.820 -0.035 0.000 2.309 45 A HA 0.380 4.666 4.320 -0.058 0.000 0.290 45 A C -0.389 177.177 177.584 -0.030 0.000 1.206 45 A CA -0.479 51.538 52.037 -0.033 0.000 0.850 45 A CB 0.081 19.056 19.000 -0.041 0.000 1.118 45 A HN 0.212 nan 8.150 nan 0.000 0.523 46 D N 2.612 122.997 120.400 -0.025 0.000 2.344 46 D HA 0.260 4.865 4.640 -0.058 0.000 0.253 46 D C 0.925 177.209 176.300 -0.026 0.000 1.255 46 D CA 0.823 54.809 54.000 -0.023 0.000 0.894 46 D CB 0.470 41.258 40.800 -0.018 0.000 1.067 46 D HN 0.444 nan 8.370 nan 0.000 0.492 47 T N 0.723 115.260 114.554 -0.028 0.000 3.355 47 T HA 0.161 4.476 4.350 -0.058 0.000 0.276 47 T C 0.293 174.976 174.700 -0.028 0.000 1.003 47 T CA -0.805 61.276 62.100 -0.031 0.000 0.943 47 T CB -0.087 68.758 68.868 -0.038 0.000 1.158 47 T HN 0.379 nan 8.240 nan 0.000 0.513 48 E N 1.328 121.514 120.200 -0.023 0.000 2.166 48 E HA 0.395 4.710 4.350 -0.058 0.000 0.279 48 E C 1.182 177.770 176.600 -0.019 0.000 1.095 48 E CA 0.525 56.914 56.400 -0.019 0.000 0.888 48 E CB -0.251 29.440 29.700 -0.015 0.000 1.041 48 E HN 0.737 nan 8.360 nan 0.000 0.414 49 G N 3.180 111.968 108.800 -0.020 0.000 2.153 49 G HA2 -0.271 3.654 3.960 -0.058 0.000 0.252 49 G HA3 -0.271 3.654 3.960 -0.058 0.000 0.252 49 G C 0.082 174.967 174.900 -0.025 0.000 0.994 49 G CA 0.361 45.450 45.100 -0.020 0.000 0.698 49 G HN 0.554 nan 8.290 nan 0.000 0.521 50 V N 0.610 120.505 119.914 -0.032 0.000 2.439 50 V HA 0.596 4.681 4.120 -0.058 0.000 0.282 50 V C 0.426 176.487 176.094 -0.055 0.000 1.039 50 V CA -1.044 61.232 62.300 -0.039 0.000 0.913 50 V CB 1.434 33.234 31.823 -0.039 0.000 0.983 50 V HN 0.280 nan 8.190 nan 0.000 0.460 51 E N 6.276 126.439 120.200 -0.061 0.000 2.398 51 E HA 0.287 4.602 4.350 -0.058 0.000 0.263 51 E C -2.246 174.268 176.600 -0.143 0.000 1.046 51 E CA -1.293 55.051 56.400 -0.093 0.000 0.908 51 E CB 0.498 30.151 29.700 -0.078 0.000 0.963 51 E HN 0.629 nan 8.360 nan 0.000 0.431 52 P HA 0.143 nan 4.420 nan 0.000 0.280 52 P C -0.773 176.279 177.300 -0.413 0.000 1.244 52 P CA -0.174 62.731 63.100 -0.325 0.000 0.784 52 P CB 0.615 32.051 31.700 -0.441 0.000 0.913 53 T N 3.150 117.547 114.554 -0.262 0.000 2.729 53 T HA 0.148 4.463 4.350 -0.058 0.000 0.296 53 T C 0.278 174.905 174.700 -0.121 0.000 0.928 53 T CA 0.321 62.328 62.100 -0.155 0.000 1.045 53 T CB 0.045 68.875 68.868 -0.063 0.000 0.902 53 T HN 0.271 nan 8.240 nan 0.000 0.500 54 Y N 1.451 121.783 120.300 0.054 0.000 2.396 54 Y HA 0.204 4.716 4.550 -0.064 0.000 0.292 54 Y C 0.914 176.721 175.900 -0.154 0.000 1.128 54 Y CA 0.194 58.303 58.100 0.016 0.000 1.194 54 Y CB 0.192 38.769 38.460 0.196 0.000 1.124 54 Y HN 0.618 nan 8.280 nan 0.000 0.543 55 H N -1.530 117.639 119.070 0.164 0.000 2.667 55 H HA 0.353 4.877 4.556 -0.054 0.000 0.353 55 H C 0.786 176.145 175.328 0.052 0.000 1.072 55 H CA -0.729 55.372 56.048 0.087 0.000 1.214 55 H CB 1.798 31.603 29.762 0.073 0.000 1.600 55 H HN -0.129 nan 8.280 nan 0.000 0.527 56 V N 0.610 120.596 119.914 0.121 0.000 2.951 56 V HA 0.112 4.197 4.120 -0.058 0.000 0.255 56 V C 0.864 177.002 176.094 0.074 0.000 1.088 56 V CA 0.552 62.896 62.300 0.073 0.000 1.109 56 V CB -0.206 31.641 31.823 0.039 0.000 0.724 56 V HN 0.462 nan 8.190 nan 0.000 0.471 57 L N 2.046 123.326 121.223 0.095 0.000 2.255 57 L HA 0.390 4.696 4.340 -0.058 0.000 0.289 57 L C 0.098 177.005 176.870 0.062 0.000 1.046 57 L CA -0.360 54.521 54.840 0.068 0.000 0.816 57 L CB 1.081 43.178 42.059 0.063 0.000 1.197 57 L HN 0.191 nan 8.230 nan 0.000 0.427 58 D N 3.725 124.148 120.400 0.037 0.000 2.396 58 D HA 0.007 4.613 4.640 -0.058 0.000 0.255 58 D C 0.780 177.080 176.300 0.001 0.000 1.224 58 D CA 0.116 54.127 54.000 0.018 0.000 0.894 58 D CB -0.131 40.677 40.800 0.014 0.000 0.939 58 D HN 0.197 nan 8.370 nan 0.000 0.506 59 L N 0.292 121.515 121.223 0.001 0.000 2.332 59 L HA 0.113 4.418 4.340 -0.058 0.000 0.219 59 L C 0.412 177.265 176.870 -0.029 0.000 1.199 59 L CA 0.697 55.531 54.840 -0.009 0.000 0.830 59 L CB -0.094 41.964 42.059 -0.002 0.000 1.192 59 L HN 0.107 nan 8.230 nan 0.000 0.571 60 Q N -0.279 119.505 119.800 -0.027 0.000 2.541 60 Q HA 0.202 4.507 4.340 -0.058 0.000 0.259 60 Q C -0.992 174.992 176.000 -0.027 0.000 0.974 60 Q CA -0.546 55.236 55.803 -0.035 0.000 0.955 60 Q CB 0.916 29.637 28.738 -0.028 0.000 1.517 60 Q HN 0.694 nan 8.270 nan 0.000 0.412 61 N N 0.426 119.107 118.700 -0.033 0.000 2.642 61 N HA -0.179 4.527 4.740 -0.058 0.000 0.269 61 N C -1.025 174.475 175.510 -0.017 0.000 1.073 61 N CA 0.091 53.126 53.050 -0.025 0.000 0.748 61 N CB -0.419 38.057 38.487 -0.019 0.000 0.894 61 N HN 0.094 nan 8.380 nan 0.000 0.548 62 V N 2.867 122.770 119.914 -0.017 0.000 2.320 62 V HA 0.272 4.357 4.120 -0.058 0.000 0.265 62 V C 0.121 176.210 176.094 -0.008 0.000 1.048 62 V CA -0.128 62.167 62.300 -0.010 0.000 0.865 62 V CB 0.770 32.589 31.823 -0.006 0.000 1.043 62 V HN 0.238 nan 8.190 nan 0.000 0.474 63 L N 4.988 126.207 121.223 -0.007 0.000 2.365 63 L HA 0.592 4.898 4.340 -0.058 0.000 0.273 63 L C 0.096 176.964 176.870 -0.004 0.000 1.000 63 L CA -0.573 54.263 54.840 -0.006 0.000 0.819 63 L CB 1.848 43.903 42.059 -0.007 0.000 1.284 63 L HN 0.589 nan 8.230 nan 0.000 0.418 64 R N 1.281 121.780 120.500 -0.002 0.000 2.357 64 R HA 0.237 4.542 4.340 -0.058 0.000 0.296 64 R C -0.357 175.942 176.300 -0.001 0.000 1.052 64 R CA -0.512 55.587 56.100 -0.001 0.000 0.988 64 R CB 0.872 31.172 30.300 -0.000 0.000 1.025 64 R HN 0.509 nan 8.270 nan 0.000 0.469 65 E N 2.044 122.244 120.200 -0.001 0.000 2.376 65 E HA -0.070 4.245 4.350 -0.058 0.000 0.266 65 E C -0.834 175.766 176.600 -0.000 0.000 1.009 65 E CA 0.339 56.739 56.400 -0.001 0.000 0.902 65 E CB 0.779 30.479 29.700 -0.000 0.000 0.972 65 E HN 0.405 nan 8.360 nan 0.000 0.439 66 D N 3.514 123.914 120.400 -0.000 0.000 2.598 66 D HA -0.031 4.574 4.640 -0.058 0.000 0.231 66 D C -0.821 175.480 176.300 0.001 0.000 1.127 66 D CA 0.230 54.230 54.000 0.000 0.000 1.126 66 D CB -0.085 40.715 40.800 -0.000 0.000 1.124 66 D HN -0.022 nan 8.370 nan 0.000 0.485 67 K N 1.768 122.169 120.400 0.001 0.000 2.426 67 K HA 0.571 4.856 4.320 -0.058 0.000 0.254 67 K C -1.056 175.545 176.600 0.002 0.000 0.936 67 K CA -0.839 55.449 56.287 0.002 0.000 0.801 67 K CB 1.690 34.191 32.500 0.002 0.000 1.139 67 K HN 0.244 nan 8.250 nan 0.000 0.424 68 A N 4.335 127.157 122.820 0.003 0.000 2.371 68 A HA 0.532 4.818 4.320 -0.058 0.000 0.257 68 A C -0.478 177.109 177.584 0.004 0.000 1.089 68 A CA -0.393 51.647 52.037 0.004 0.000 0.794 68 A CB 0.193 19.195 19.000 0.004 0.000 1.029 68 A HN 0.599 nan 8.150 nan 0.000 0.488 69 I N 1.198 121.771 120.570 0.005 0.000 2.436 69 I HA 0.277 4.413 4.170 -0.058 0.000 0.289 69 I C 0.220 176.341 176.117 0.007 0.000 1.010 69 I CA -0.490 60.813 61.300 0.005 0.000 1.098 69 I CB 1.891 39.894 38.000 0.005 0.000 1.266 69 I HN 0.778 nan 8.210 nan 0.000 0.434 70 K N 4.046 124.450 120.400 0.006 0.000 2.600 70 K HA 0.162 4.447 4.320 -0.058 0.000 0.280 70 K C 0.372 176.977 176.600 0.009 0.000 0.971 70 K CA 0.599 56.891 56.287 0.007 0.000 1.053 70 K CB 0.240 32.744 32.500 0.006 0.000 0.856 70 K HN 0.776 nan 8.250 nan 0.000 0.495 71 G N 3.845 112.652 108.800 0.011 0.000 2.503 71 G HA2 0.362 4.287 3.960 -0.058 0.000 0.257 71 G HA3 0.362 4.287 3.960 -0.058 0.000 0.257 71 G C -0.019 174.890 174.900 0.015 0.000 1.214 71 G CA -0.566 44.543 45.100 0.015 0.000 0.839 71 G HN 0.857 nan 8.290 nan 0.000 0.559 72 I N -0.304 120.277 120.570 0.019 0.000 2.779 72 I HA 0.381 4.516 4.170 -0.058 0.000 0.285 72 I C -2.109 174.019 176.117 0.018 0.000 1.134 72 I CA -1.693 59.619 61.300 0.019 0.000 1.398 72 I CB 0.325 38.339 38.000 0.024 0.000 1.404 72 I HN 0.162 nan 8.210 nan 0.000 0.587 73 P HA -0.033 nan 4.420 nan 0.000 0.265 73 P C 0.297 177.600 177.300 0.006 0.000 1.187 73 P CA -0.092 63.012 63.100 0.006 0.000 0.766 73 P CB 0.623 32.325 31.700 0.003 0.000 0.820 74 Q N 2.081 121.878 119.800 -0.005 0.000 2.217 74 Q HA -0.329 3.977 4.340 -0.058 0.000 0.209 74 Q C 1.677 177.660 176.000 -0.028 0.000 0.988 74 Q CA 1.920 57.710 55.803 -0.022 0.000 0.878 74 Q CB -0.093 28.622 28.738 -0.039 0.000 0.909 74 Q HN 0.489 nan 8.270 nan 0.000 0.424 75 E N 0.666 120.855 120.200 -0.018 0.000 2.021 75 E HA -0.223 4.092 4.350 -0.058 0.000 0.200 75 E C 1.850 178.448 176.600 -0.002 0.000 1.015 75 E CA 2.033 58.423 56.400 -0.015 0.000 0.824 75 E CB -0.649 29.047 29.700 -0.008 0.000 0.762 75 E HN 0.523 nan 8.360 nan 0.000 0.454 76 L N -0.061 121.169 121.223 0.011 0.000 2.017 76 L HA -0.171 4.135 4.340 -0.058 0.000 0.208 76 L C 2.618 179.520 176.870 0.053 0.000 1.073 76 L CA 1.152 56.008 54.840 0.027 0.000 0.745 76 L CB -0.751 41.324 42.059 0.026 0.000 0.894 76 L HN 0.334 nan 8.230 nan 0.000 0.432 77 A N 0.391 123.250 122.820 0.064 0.000 1.896 77 A HA -0.254 4.031 4.320 -0.058 0.000 0.220 77 A C 2.150 179.849 177.584 0.193 0.000 1.206 77 A CA 2.071 54.191 52.037 0.138 0.000 0.647 77 A CB -0.913 18.171 19.000 0.141 0.000 0.828 77 A HN 0.441 nan 8.150 nan 0.000 0.455 78 L N -1.091 120.163 121.223 0.051 0.000 2.313 78 L HA -0.062 4.243 4.340 -0.058 0.000 0.214 78 L C 2.378 179.273 176.870 0.042 0.000 1.119 78 L CA 1.162 55.992 54.840 -0.015 0.000 0.809 78 L CB -0.434 41.526 42.059 -0.164 0.000 0.933 78 L HN 0.447 nan 8.230 nan 0.000 0.449 79 K N 0.794 121.217 120.400 0.039 0.000 2.189 79 K HA -0.234 4.051 4.320 -0.058 0.000 0.207 79 K C 1.258 177.886 176.600 0.047 0.000 1.046 79 K CA 1.611 57.918 56.287 0.033 0.000 0.928 79 K CB 0.006 32.523 32.500 0.028 0.000 0.720 79 K HN 0.422 nan 8.250 nan 0.000 0.458 80 N N -0.549 118.197 118.700 0.077 0.000 2.205 80 N HA 0.077 4.782 4.740 -0.058 0.000 0.201 80 N C -0.698 174.868 175.510 0.094 0.000 1.128 80 N CA 0.117 53.209 53.050 0.071 0.000 0.867 80 N CB 1.048 39.570 38.487 0.058 0.000 0.996 80 N HN 0.106 nan 8.380 nan 0.000 0.503 81 A N 0.959 123.865 122.820 0.144 0.000 2.301 81 A HA 0.216 4.501 4.320 -0.058 0.000 0.298 81 A C 1.274 178.918 177.584 0.100 0.000 1.185 81 A CA -0.408 51.737 52.037 0.180 0.000 0.830 81 A CB 1.313 20.549 19.000 0.393 0.000 1.112 81 A HN 0.025 nan 8.150 nan 0.000 0.508 82 K N 0.998 121.448 120.400 0.082 0.000 2.062 82 K HA -0.032 4.254 4.320 -0.058 0.000 0.205 82 K C -0.245 176.381 176.600 0.043 0.000 1.051 82 K CA 1.004 57.321 56.287 0.050 0.000 0.941 82 K CB 0.115 32.639 32.500 0.041 0.000 0.719 82 K HN 0.721 nan 8.250 nan 0.000 0.440 83 E N 1.876 122.113 120.200 0.061 0.000 2.092 83 E HA 0.127 4.443 4.350 -0.058 0.000 0.271 83 E C -0.773 175.848 176.600 0.035 0.000 0.919 83 E CA -0.167 56.260 56.400 0.044 0.000 0.760 83 E CB 1.661 31.390 29.700 0.049 0.000 1.106 83 E HN 0.332 nan 8.360 nan 0.000 0.408 84 T N 0.160 114.705 114.554 -0.014 0.000 2.894 84 T HA 0.677 4.993 4.350 -0.058 0.000 0.309 84 T C -0.563 174.096 174.700 -0.068 0.000 1.208 84 T CA -0.960 61.094 62.100 -0.076 0.000 1.016 84 T CB 2.775 71.548 68.868 -0.158 0.000 1.192 84 T HN 0.366 nan 8.240 nan 0.000 0.491 85 E N 0.429 120.579 120.200 -0.084 0.000 2.388 85 E HA 0.315 4.630 4.350 -0.058 0.000 0.280 85 E C -0.971 175.589 176.600 -0.067 0.000 1.019 85 E CA -0.582 55.782 56.400 -0.060 0.000 0.806 85 E CB 1.531 31.211 29.700 -0.033 0.000 1.246 85 E HN 0.714 nan 8.360 nan 0.000 0.443 86 D N 1.689 122.058 120.400 -0.053 0.000 3.059 86 D HA -0.230 4.376 4.640 -0.058 0.000 0.222 86 D C 0.503 176.765 176.300 -0.064 0.000 1.185 86 D CA 2.081 56.053 54.000 -0.047 0.000 0.904 86 D CB -0.955 39.825 40.800 -0.033 0.000 1.122 86 D HN 1.050 nan 8.370 nan 0.000 0.410 87 G N 0.151 108.893 108.800 -0.097 0.000 2.203 87 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.231 87 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.231 87 G C -0.040 174.754 174.900 -0.178 0.000 1.058 87 G CA 0.604 45.627 45.100 -0.128 0.000 0.781 87 G HN 0.477 nan 8.290 nan 0.000 0.496 88 Q N -1.846 117.819 119.800 -0.225 0.000 2.626 88 Q HA 0.666 4.972 4.340 -0.058 0.000 0.300 88 Q C -0.875 174.905 176.000 -0.368 0.000 0.988 88 Q CA -1.080 54.570 55.803 -0.256 0.000 0.761 88 Q CB 1.361 30.055 28.738 -0.073 0.000 1.494 88 Q HN 0.138 nan 8.270 nan 0.000 0.439 89 F N 1.409 121.359 119.950 0.001 0.000 2.427 89 F HA 0.293 4.788 4.527 -0.054 0.000 0.352 89 F C 0.437 176.237 175.800 0.001 0.000 1.100 89 F CA -0.153 57.848 58.000 0.001 0.000 1.191 89 F CB 0.690 39.691 39.000 0.001 0.000 1.128 89 F HN 0.114 nan 8.300 nan 0.000 0.533 90 K N 4.221 124.698 120.400 0.129 0.000 2.253 90 K HA 0.632 4.917 4.320 -0.058 0.000 0.277 90 K C -1.443 175.208 176.600 0.084 0.000 1.053 90 K CA -0.531 55.802 56.287 0.077 0.000 0.892 90 K CB 0.767 33.289 32.500 0.035 0.000 1.102 90 K HN 0.556 nan 8.250 nan 0.000 0.469 91 V N 1.783 121.738 119.914 0.068 0.000 2.808 91 V HA 0.527 4.612 4.120 -0.058 0.000 0.308 91 V C -2.364 173.751 176.094 0.034 0.000 1.099 91 V CA -2.041 60.290 62.300 0.051 0.000 0.920 91 V CB 0.790 32.644 31.823 0.052 0.000 1.014 91 V HN 0.704 nan 8.190 nan 0.000 0.425 92 P HA 0.318 nan 4.420 nan 0.000 0.272 92 P C 0.412 177.723 177.300 0.018 0.000 1.243 92 P CA 0.397 63.509 63.100 0.019 0.000 0.803 92 P CB 0.444 32.154 31.700 0.016 0.000 0.974 93 T N -1.791 112.772 114.554 0.015 0.000 3.647 93 T HA 0.097 4.412 4.350 -0.058 0.000 0.307 93 T C 0.556 175.262 174.700 0.011 0.000 0.877 93 T CA -0.255 61.853 62.100 0.013 0.000 0.914 93 T CB -0.555 68.322 68.868 0.015 0.000 1.203 93 T HN 0.341 nan 8.240 nan 0.000 0.702 94 I N 2.395 122.971 120.570 0.010 0.000 3.136 94 I HA 0.191 4.327 4.170 -0.058 0.000 0.286 94 I C 1.251 177.372 176.117 0.007 0.000 1.091 94 I CA -0.078 61.227 61.300 0.008 0.000 1.768 94 I CB -1.653 36.351 38.000 0.007 0.000 1.240 94 I HN 0.424 nan 8.210 nan 0.000 0.738 95 M N 0.013 119.618 119.600 0.008 0.000 7.319 95 M HA -0.329 4.116 4.480 -0.058 0.000 0.191 95 M C 0.063 176.367 176.300 0.007 0.000 0.480 95 M CA 1.427 56.731 55.300 0.008 0.000 1.311 95 M CB -1.155 31.449 32.600 0.007 0.000 0.421 95 M HN 0.450 nan 8.290 nan 0.000 0.563 96 N N 1.304 120.008 118.700 0.007 0.000 2.514 96 N HA 0.278 4.983 4.740 -0.058 0.000 0.277 96 N C 0.242 175.756 175.510 0.007 0.000 1.126 96 N CA -0.099 52.955 53.050 0.007 0.000 0.978 96 N CB 1.208 39.700 38.487 0.007 0.000 1.106 96 N HN 0.381 nan 8.380 nan 0.000 0.461 97 E N 0.975 121.180 120.200 0.007 0.000 2.020 97 E HA -0.235 4.080 4.350 -0.058 0.000 0.229 97 E C 0.304 176.907 176.600 0.005 0.000 1.022 97 E CA 1.658 58.062 56.400 0.006 0.000 0.903 97 E CB 0.071 29.775 29.700 0.007 0.000 0.812 97 E HN 0.476 nan 8.360 nan 0.000 0.529 98 E N -0.323 119.880 120.200 0.005 0.000 2.368 98 E HA 0.063 4.379 4.350 -0.058 0.000 0.188 98 E C -0.215 176.386 176.600 0.002 0.000 1.061 98 E CA 0.166 56.568 56.400 0.004 0.000 0.933 98 E CB 0.270 29.972 29.700 0.003 0.000 1.091 98 E HN 0.249 nan 8.360 nan 0.000 0.458 99 D N -0.712 119.690 120.400 0.003 0.000 3.154 99 D HA 0.239 4.844 4.640 -0.058 0.000 0.278 99 D C 0.745 177.047 176.300 0.003 0.000 1.460 99 D CA 0.587 54.588 54.000 0.002 0.000 1.114 99 D CB 0.026 40.827 40.800 0.002 0.000 1.151 99 D HN 0.049 nan 8.370 nan 0.000 0.376 100 A N 0.000 122.822 122.820 0.004 0.000 2.254 100 A HA 0.000 4.285 4.320 -0.058 0.000 0.244 100 A CA 0.000 52.039 52.037 0.004 0.000 0.836 100 A CB 0.000 19.003 19.000 0.005 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486