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 2g7r_1_B DATA FIRST_RESID 29 DATA SEQUENCE TLNRLREPLL RRLSELLDQA XXXXGWRRLA ELAGXXXXXX LSCLDLEQcS DATA SEQUENCE LKVLEPEGSP SLcLLKLMGE KGCTVTELSD FLQAMEHTEV LQLLSP 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.710 174.700 0.017 0.000 1.109 29 T CA 0.000 62.111 62.100 0.018 0.000 1.349 29 T CB 0.000 68.877 68.868 0.016 0.000 0.612 30 L N 3.017 124.254 121.223 0.024 0.000 2.021 30 L HA -0.131 4.209 4.340 0.000 0.000 0.215 30 L C 2.498 179.374 176.870 0.011 0.000 1.074 30 L CA 2.128 56.980 54.840 0.022 0.000 0.760 30 L CB -0.620 41.457 42.059 0.031 0.000 0.889 30 L HN 0.818 nan 8.230 nan 0.000 0.433 31 N N -1.174 117.531 118.700 0.008 0.000 2.521 31 N HA -0.127 4.613 4.740 0.000 0.000 0.188 31 N C 1.207 176.717 175.510 0.000 0.000 1.146 31 N CA 0.462 53.513 53.050 0.001 0.000 0.893 31 N CB -0.127 38.359 38.487 -0.002 0.000 0.975 31 N HN 0.270 nan 8.380 nan 0.000 0.451 32 R N 0.236 120.738 120.500 0.003 0.000 2.472 32 R HA 0.355 4.695 4.340 0.000 0.000 0.279 32 R C 0.251 176.553 176.300 0.002 0.000 0.953 32 R CA -0.266 55.836 56.100 0.002 0.000 1.088 32 R CB 0.180 30.482 30.300 0.004 0.000 1.197 32 R HN 0.252 nan 8.270 nan 0.000 0.536 33 L N 1.399 122.624 121.223 0.003 0.000 2.456 33 L HA 0.324 4.664 4.340 0.000 0.000 0.257 33 L C 0.561 177.431 176.870 0.000 0.000 1.162 33 L CA -0.666 54.176 54.840 0.003 0.000 0.808 33 L CB 0.297 42.358 42.059 0.005 0.000 1.136 33 L HN -0.207 nan 8.230 nan 0.000 0.466 34 R N 0.405 120.905 120.500 -0.000 0.000 2.641 34 R HA 0.060 4.400 4.340 0.000 0.000 0.269 34 R C 0.737 177.035 176.300 -0.003 0.000 1.074 34 R CA -0.635 55.464 56.100 -0.002 0.000 1.133 34 R CB 0.352 30.652 30.300 -0.001 0.000 1.029 34 R HN 0.422 nan 8.270 nan 0.000 0.488 35 E N 2.022 122.219 120.200 -0.005 0.000 2.086 35 E HA -0.159 4.191 4.350 0.000 0.000 0.200 35 E C -0.764 175.832 176.600 -0.006 0.000 1.012 35 E CA 1.717 58.113 56.400 -0.007 0.000 0.812 35 E CB -1.280 28.415 29.700 -0.008 0.000 0.743 35 E HN 0.562 nan 8.360 nan 0.000 0.453 36 P HA -0.160 nan 4.420 nan 0.000 0.216 36 P C 1.533 178.832 177.300 -0.001 0.000 1.150 36 P CA 0.898 63.996 63.100 -0.003 0.000 0.843 36 P CB 0.036 31.735 31.700 -0.002 0.000 0.787 37 L N -1.241 119.982 121.223 -0.000 0.000 2.023 37 L HA -0.070 4.270 4.340 0.000 0.000 0.205 37 L C 2.207 179.078 176.870 0.002 0.000 1.073 37 L CA 1.666 56.507 54.840 0.002 0.000 0.745 37 L CB -1.427 40.634 42.059 0.003 0.000 0.900 37 L HN -0.109 nan 8.230 nan 0.000 0.435 38 L N -0.203 121.019 121.223 -0.001 0.000 1.989 38 L HA -0.261 4.079 4.340 0.000 0.000 0.211 38 L C 2.824 179.690 176.870 -0.008 0.000 1.071 38 L CA 2.053 56.890 54.840 -0.004 0.000 0.749 38 L CB -0.869 41.186 42.059 -0.007 0.000 0.890 38 L HN 0.395 nan 8.230 nan 0.000 0.431 39 R N 0.174 120.668 120.500 -0.010 0.000 2.113 39 R HA -0.260 4.080 4.340 0.000 0.000 0.244 39 R C 2.341 178.637 176.300 -0.007 0.000 1.142 39 R CA 2.178 58.271 56.100 -0.013 0.000 0.953 39 R CB -0.450 29.843 30.300 -0.011 0.000 0.860 39 R HN 0.232 nan 8.270 nan 0.000 0.438 40 R N -0.332 120.167 120.500 -0.002 0.000 2.066 40 R HA -0.033 4.307 4.340 0.000 0.000 0.232 40 R C 1.954 178.258 176.300 0.006 0.000 1.131 40 R CA 1.448 57.549 56.100 0.002 0.000 0.955 40 R CB -0.791 29.511 30.300 0.004 0.000 0.851 40 R HN 0.285 nan 8.270 nan 0.000 0.432 41 L N 0.765 121.992 121.223 0.007 0.000 2.079 41 L HA -0.131 4.209 4.340 0.000 0.000 0.210 41 L C 2.342 179.220 176.870 0.014 0.000 1.081 41 L CA 2.208 57.057 54.840 0.014 0.000 0.752 41 L CB -0.901 41.167 42.059 0.016 0.000 0.896 41 L HN 0.442 nan 8.230 nan 0.000 0.433 42 S N -0.674 115.027 115.700 0.001 0.000 2.357 42 S HA -0.189 4.281 4.470 0.000 0.000 0.221 42 S C 1.708 176.306 174.600 -0.003 0.000 1.031 42 S CA 0.915 59.108 58.200 -0.011 0.000 0.982 42 S CB -0.672 62.505 63.200 -0.038 0.000 0.853 42 S HN 0.688 nan 8.310 nan 0.000 0.458 43 E N 1.648 121.847 120.200 -0.002 0.000 2.204 43 E HA -0.048 4.302 4.350 0.000 0.000 0.194 43 E C 2.127 178.741 176.600 0.022 0.000 0.989 43 E CA 0.764 57.168 56.400 0.006 0.000 0.824 43 E CB -0.592 29.109 29.700 0.002 0.000 0.756 43 E HN 0.501 nan 8.360 nan 0.000 0.477 44 L N 0.707 121.945 121.223 0.024 0.000 2.056 44 L HA -0.120 4.220 4.340 0.000 0.000 0.207 44 L C 2.717 179.616 176.870 0.048 0.000 1.078 44 L CA 0.844 55.703 54.840 0.032 0.000 0.749 44 L CB -0.284 41.791 42.059 0.028 0.000 0.901 44 L HN 0.246 nan 8.230 nan 0.000 0.433 45 L N 0.342 121.600 121.223 0.058 0.000 2.141 45 L HA -0.209 4.131 4.340 0.000 0.000 0.209 45 L C 2.172 179.123 176.870 0.135 0.000 1.094 45 L CA 1.677 56.574 54.840 0.096 0.000 0.763 45 L CB -0.823 41.299 42.059 0.105 0.000 0.908 45 L HN 0.429 nan 8.230 nan 0.000 0.437 46 D N 0.227 120.685 120.400 0.097 0.000 2.389 46 D HA -0.087 4.553 4.640 0.000 0.000 0.250 46 D C 0.642 177.001 176.300 0.098 0.000 1.136 46 D CA 0.533 54.596 54.000 0.106 0.000 0.945 46 D CB -0.305 nan 40.800 nan 0.000 0.890 46 D HN 0.569 nan 8.370 nan 0.000 0.525 47 Q N -1.982 117.871 119.800 0.088 0.000 2.334 47 Q HA 0.637 4.977 4.340 0.000 0.000 0.249 47 Q C -0.853 175.181 176.000 0.056 0.000 0.909 47 Q CA -0.600 55.242 55.803 0.065 0.000 0.823 47 Q CB 1.280 30.045 28.738 0.045 0.000 1.353 47 Q HN 0.816 nan 8.270 nan 0.000 0.433 54 W N 0.060 121.352 121.300 -0.012 0.000 2.584 54 W HA 0.052 4.712 4.660 -0.000 0.000 0.264 54 W C 1.348 177.849 176.519 -0.030 0.000 1.264 54 W CA 0.561 57.894 57.345 -0.021 0.000 1.306 54 W CB -0.288 29.161 29.460 -0.018 0.000 1.110 54 W HN 0.537 nan 8.180 nan 0.000 0.606 55 R N 0.445 120.449 120.500 -0.827 0.000 2.093 55 R HA -0.057 4.283 4.340 0.000 0.000 0.224 55 R C 2.335 178.460 176.300 -0.290 0.000 1.101 55 R CA 1.060 56.756 56.100 -0.674 0.000 0.979 55 R CB -0.469 29.348 30.300 -0.805 0.000 0.877 55 R HN -0.042 nan 8.270 nan 0.000 0.441 56 R N 1.800 122.164 120.500 -0.226 0.000 2.066 56 R HA -0.077 4.263 4.340 0.000 0.000 0.232 56 R C 2.065 178.316 176.300 -0.082 0.000 1.131 56 R CA 1.166 57.191 56.100 -0.124 0.000 0.955 56 R CB -0.920 29.325 30.300 -0.090 0.000 0.851 56 R HN 0.186 nan 8.270 nan 0.000 0.432 57 L N 0.524 121.716 121.223 -0.052 0.000 1.971 57 L HA -0.086 4.254 4.340 0.000 0.000 0.215 57 L C 2.148 178.956 176.870 -0.103 0.000 1.072 57 L CA 2.658 57.473 54.840 -0.041 0.000 0.758 57 L CB -1.277 40.798 42.059 0.027 0.000 0.889 57 L HN 0.249 nan 8.230 nan 0.000 0.433 58 A N -1.120 121.674 122.820 -0.043 0.000 1.958 58 A HA -0.294 4.026 4.320 0.000 0.000 0.221 58 A C 2.345 179.873 177.584 -0.094 0.000 1.178 58 A CA 2.125 54.136 52.037 -0.042 0.000 0.642 58 A CB -0.824 18.218 19.000 0.070 0.000 0.816 58 A HN 0.673 nan 8.150 nan 0.000 0.453 59 E N -0.762 119.381 120.200 -0.094 0.000 2.107 59 E HA -0.117 4.233 4.350 0.000 0.000 0.191 59 E C 1.909 178.459 176.600 -0.084 0.000 0.982 59 E CA 0.678 57.027 56.400 -0.084 0.000 0.809 59 E CB -0.139 29.511 29.700 -0.084 0.000 0.756 59 E HN 0.488 nan 8.360 nan 0.000 0.459 60 L N 0.820 121.983 121.223 -0.100 0.000 2.093 60 L HA 0.022 4.362 4.340 0.000 0.000 0.208 60 L C 0.763 177.542 176.870 -0.152 0.000 1.085 60 L CA 1.044 55.839 54.840 -0.074 0.000 0.755 60 L CB -0.815 41.228 42.059 -0.026 0.000 0.904 60 L HN -0.102 nan 8.230 nan 0.000 0.435 61 A N -0.137 122.451 122.820 -0.388 0.000 2.316 61 A HA 0.544 4.864 4.320 0.000 0.000 0.311 61 A C 0.525 177.975 177.584 -0.223 0.000 1.339 61 A CA 0.460 52.168 52.037 -0.548 0.000 0.960 61 A CB -0.349 18.014 19.000 -1.062 0.000 1.152 61 A HN 0.645 nan 8.150 nan 0.000 0.547 70 S N 1.725 117.428 115.700 0.004 0.000 2.667 70 S HA 0.506 4.976 4.470 0.000 0.000 0.292 70 S C 1.147 175.757 174.600 0.018 0.000 1.126 70 S CA -0.191 58.013 58.200 0.007 0.000 0.881 70 S CB 1.401 64.605 63.200 0.006 0.000 1.132 70 S HN 0.778 nan 8.310 nan 0.000 0.492 71 C N 0.980 120.289 119.300 0.015 0.000 2.318 71 C HA -0.211 4.249 4.460 0.000 0.000 0.272 71 C C 2.798 177.807 174.990 0.032 0.000 1.156 71 C CA 1.936 60.967 59.018 0.023 0.000 1.783 71 C CB -2.058 25.690 27.740 0.013 0.000 2.023 71 C HN 0.835 nan 8.230 nan 0.000 0.437 72 L N -0.105 121.132 121.223 0.022 0.000 2.131 72 L HA -0.082 4.258 4.340 0.000 0.000 0.210 72 L C 2.019 178.903 176.870 0.024 0.000 1.092 72 L CA 1.983 56.836 54.840 0.022 0.000 0.759 72 L CB -1.237 40.830 42.059 0.014 0.000 0.903 72 L HN 0.274 nan 8.230 nan 0.000 0.435 73 D N 1.592 122.005 120.400 0.022 0.000 2.104 73 D HA -0.146 4.494 4.640 0.000 0.000 0.194 73 D C 2.486 178.808 176.300 0.037 0.000 0.994 73 D CA 1.467 55.479 54.000 0.021 0.000 0.830 73 D CB -0.296 40.513 40.800 0.016 0.000 0.959 73 D HN 0.409 nan 8.370 nan 0.000 0.452 74 L N 0.618 121.882 121.223 0.069 0.000 2.275 74 L HA -0.105 4.235 4.340 0.000 0.000 0.215 74 L C 2.251 179.201 176.870 0.134 0.000 1.119 74 L CA 0.886 55.810 54.840 0.140 0.000 0.790 74 L CB -0.428 41.747 42.059 0.192 0.000 0.919 74 L HN 0.018 nan 8.230 nan 0.000 0.443 75 E N -0.193 120.056 120.200 0.081 0.000 2.072 75 E HA -0.199 4.151 4.350 0.000 0.000 0.191 75 E C 2.231 178.848 176.600 0.030 0.000 0.985 75 E CA 0.702 57.143 56.400 0.068 0.000 0.801 75 E CB 0.042 29.770 29.700 0.046 0.000 0.750 75 E HN 0.435 nan 8.360 nan 0.000 0.452 76 Q N -0.143 119.662 119.800 0.008 0.000 2.242 76 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 76 Q C 2.326 178.290 176.000 -0.060 0.000 0.992 76 Q CA 1.339 57.129 55.803 -0.022 0.000 0.889 76 Q CB -0.534 28.189 28.738 -0.024 0.000 0.913 76 Q HN 0.422 nan 8.270 nan 0.000 0.422 77 c N -0.569 117.980 118.600 -0.085 0.000 2.492 77 c HA 0.028 4.598 4.570 0.000 0.000 0.279 77 c C 3.114 177.028 174.090 -0.293 0.000 1.335 77 c CA 0.622 56.810 56.329 -0.236 0.000 1.734 77 c CB -0.711 41.603 42.510 -0.327 0.000 2.027 77 c HN 0.593 nan 8.230 nan 0.000 0.496 78 S N 0.711 116.364 115.700 -0.079 0.000 2.368 78 S HA -0.037 4.433 4.470 0.000 0.000 0.224 78 S C 1.513 176.126 174.600 0.022 0.000 1.029 78 S CA 1.240 59.492 58.200 0.086 0.000 0.988 78 S CB -0.283 63.066 63.200 0.249 0.000 0.838 78 S HN 0.585 nan 8.310 nan 0.000 0.462 79 L N 1.222 122.445 121.223 -0.001 0.000 2.622 79 L HA 0.113 4.453 4.340 0.000 0.000 0.233 79 L C 2.266 179.115 176.870 -0.035 0.000 1.156 79 L CA 0.478 55.314 54.840 -0.007 0.000 0.866 79 L CB -0.161 41.896 42.059 -0.003 0.000 0.980 79 L HN 0.130 nan 8.230 nan 0.000 0.448 80 K N -0.458 119.896 120.400 -0.077 0.000 2.217 80 K HA -0.037 4.283 4.320 0.000 0.000 0.202 80 K C 2.085 178.646 176.600 -0.065 0.000 1.051 80 K CA 0.815 57.048 56.287 -0.091 0.000 0.952 80 K CB -0.336 32.071 32.500 -0.155 0.000 0.736 80 K HN 0.197 nan 8.250 nan 0.000 0.453 81 V N 1.648 121.533 119.914 -0.048 0.000 2.720 81 V HA -0.160 3.960 4.120 0.000 0.000 0.256 81 V C 1.927 178.016 176.094 -0.008 0.000 1.082 81 V CA 1.071 63.359 62.300 -0.019 0.000 1.101 81 V CB -0.279 31.554 31.823 0.018 0.000 0.693 81 V HN 0.206 nan 8.190 nan 0.000 0.479 82 L N -0.336 120.881 121.223 -0.009 0.000 2.201 82 L HA -0.015 4.326 4.340 0.000 0.000 0.212 82 L C 1.085 177.949 176.870 -0.010 0.000 1.105 82 L CA 0.807 55.644 54.840 -0.005 0.000 0.775 82 L CB -0.387 41.669 42.059 -0.004 0.000 0.913 82 L HN 0.382 nan 8.230 nan 0.000 0.440 83 E N 0.434 120.623 120.200 -0.019 0.000 2.259 83 E HA 0.055 4.405 4.350 0.000 0.000 0.281 83 E C -1.595 174.994 176.600 -0.018 0.000 1.037 83 E CA -1.714 54.675 56.400 -0.020 0.000 0.854 83 E CB 0.876 30.559 29.700 -0.028 0.000 1.051 83 E HN -0.045 nan 8.360 nan 0.000 0.409 84 P HA -0.245 nan 4.420 nan 0.000 0.218 84 P C 0.936 178.229 177.300 -0.012 0.000 1.154 84 P CA 1.394 64.487 63.100 -0.010 0.000 0.872 84 P CB 0.316 32.011 31.700 -0.009 0.000 0.790 85 E N -0.886 119.304 120.200 -0.017 0.000 2.489 85 E HA 0.093 4.443 4.350 0.000 0.000 0.204 85 E C 0.919 177.502 176.600 -0.029 0.000 1.006 85 E CA -0.130 56.258 56.400 -0.019 0.000 0.936 85 E CB 0.037 29.727 29.700 -0.017 0.000 1.002 85 E HN 0.054 nan 8.360 nan 0.000 0.488 86 G N 1.254 110.032 108.800 -0.036 0.000 2.562 86 G HA2 0.094 4.054 3.960 0.000 0.000 0.233 86 G HA3 0.094 4.054 3.960 0.000 0.000 0.233 86 G C -0.178 174.677 174.900 -0.075 0.000 1.266 86 G CA 0.284 45.350 45.100 -0.056 0.000 0.852 86 G HN 0.156 nan 8.290 nan 0.000 0.581 87 S N 1.738 117.372 115.700 -0.111 0.000 2.672 87 S HA 0.546 5.016 4.470 0.000 0.000 0.291 87 S C -2.111 172.320 174.600 -0.281 0.000 1.145 87 S CA -1.262 56.841 58.200 -0.163 0.000 1.013 87 S CB 3.002 66.128 63.200 -0.123 0.000 1.017 87 S HN 0.245 nan 8.310 nan 0.000 0.487 88 P HA -0.035 nan 4.420 nan 0.000 0.217 88 P C 1.418 178.222 177.300 -0.825 0.000 1.150 88 P CA 1.011 63.608 63.100 -0.839 0.000 0.832 88 P CB 0.021 30.824 31.700 -1.495 0.000 0.787 89 S N -0.135 115.171 115.700 -0.657 0.000 2.370 89 S HA -0.162 4.308 4.470 0.000 0.000 0.226 89 S C 1.773 176.260 174.600 -0.188 0.000 1.033 89 S CA 1.095 59.110 58.200 -0.309 0.000 1.011 89 S CB -1.245 61.883 63.200 -0.119 0.000 0.852 89 S HN 0.067 nan 8.310 nan 0.000 0.457 90 L N 1.826 122.944 121.223 -0.175 0.000 1.994 90 L HA -0.093 4.247 4.340 0.000 0.000 0.208 90 L C 2.600 179.399 176.870 -0.119 0.000 1.071 90 L CA 1.665 56.437 54.840 -0.114 0.000 0.745 90 L CB -1.357 40.644 42.059 -0.097 0.000 0.892 90 L HN 0.529 nan 8.230 nan 0.000 0.431 91 c N -0.654 117.846 118.600 -0.167 0.000 2.393 91 c HA -0.210 4.360 4.570 0.000 0.000 0.276 91 c C 2.827 176.842 174.090 -0.125 0.000 1.215 91 c CA 1.321 57.560 56.329 -0.149 0.000 1.743 91 c CB -1.302 41.093 42.510 -0.190 0.000 2.044 91 c HN 0.659 nan 8.230 nan 0.000 0.464 92 L N 0.743 121.870 121.223 -0.161 0.000 2.046 92 L HA -0.031 4.309 4.340 0.000 0.000 0.208 92 L C 2.394 179.246 176.870 -0.029 0.000 1.077 92 L CA 1.983 56.780 54.840 -0.072 0.000 0.747 92 L CB -0.680 41.369 42.059 -0.017 0.000 0.896 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 L N -0.881 120.323 121.223 -0.032 0.000 2.027 93 L HA -0.203 4.137 4.340 0.000 0.000 0.206 93 L C 2.598 179.463 176.870 -0.008 0.000 1.074 93 L CA 1.440 56.276 54.840 -0.006 0.000 0.745 93 L CB -0.586 41.471 42.059 -0.003 0.000 0.898 93 L HN 0.211 nan 8.230 nan 0.000 0.433 94 K N -0.192 120.194 120.400 -0.023 0.000 2.009 94 K HA -0.232 4.088 4.320 0.000 0.000 0.210 94 K C 2.017 178.609 176.600 -0.014 0.000 1.049 94 K CA 1.273 57.548 56.287 -0.019 0.000 0.929 94 K CB -0.384 32.099 32.500 -0.029 0.000 0.714 94 K HN 0.023 nan 8.250 nan 0.000 0.440 95 L N 1.238 122.448 121.223 -0.021 0.000 2.013 95 L HA -0.197 4.143 4.340 0.000 0.000 0.212 95 L C 2.158 179.026 176.870 -0.004 0.000 1.073 95 L CA 1.784 56.616 54.840 -0.014 0.000 0.753 95 L CB -0.451 41.597 42.059 -0.018 0.000 0.890 95 L HN 0.259 nan 8.230 nan 0.000 0.432 96 M N -1.492 118.107 119.600 -0.002 0.000 2.159 96 M HA -0.138 4.342 4.480 0.000 0.000 0.263 96 M C 2.072 178.388 176.300 0.026 0.000 1.063 96 M CA 1.655 56.961 55.300 0.009 0.000 1.110 96 M CB -0.838 31.767 32.600 0.009 0.000 1.374 96 M HN 0.437 nan 8.290 nan 0.000 0.411 97 G N 0.240 109.053 108.800 0.021 0.000 2.480 97 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 97 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 97 G C 1.203 176.114 174.900 0.018 0.000 1.200 97 G CA 1.073 46.186 45.100 0.022 0.000 0.782 97 G HN 0.511 nan 8.290 nan 0.000 0.554 98 E N 0.513 120.719 120.200 0.010 0.000 2.147 98 E HA -0.169 4.181 4.350 0.000 0.000 0.199 98 E C 2.365 178.973 176.600 0.012 0.000 1.005 98 E CA 1.128 57.532 56.400 0.007 0.000 0.810 98 E CB -0.039 29.662 29.700 0.002 0.000 0.736 98 E HN 0.270 nan 8.360 nan 0.000 0.460 99 K N -0.788 119.621 120.400 0.015 0.000 2.439 99 K HA 0.001 4.321 4.320 0.000 0.000 0.197 99 K C 1.324 177.943 176.600 0.031 0.000 1.041 99 K CA 0.954 57.253 56.287 0.020 0.000 0.970 99 K CB 0.640 33.151 32.500 0.018 0.000 0.773 99 K HN 0.345 nan 8.250 nan 0.000 0.479 100 G N 0.938 109.759 108.800 0.035 0.000 2.164 100 G HA2 -0.200 3.760 3.960 0.000 0.000 0.154 100 G HA3 -0.200 3.760 3.960 0.000 0.000 0.154 100 G C -0.031 174.902 174.900 0.055 0.000 1.014 100 G CA -0.236 44.888 45.100 0.040 0.000 0.683 100 G HN 0.278 nan 8.290 nan 0.000 0.500 101 C N 2.575 121.917 119.300 0.070 0.000 2.527 101 C HA 0.732 5.192 4.460 0.000 0.000 0.396 101 C C 1.310 176.340 174.990 0.067 0.000 1.289 101 C CA 0.872 59.952 59.018 0.102 0.000 2.047 101 C CB -0.289 27.538 27.740 0.145 0.000 2.568 101 C HN 0.548 nan 8.230 nan 0.000 0.573 102 T N 4.244 118.831 114.554 0.056 0.000 2.897 102 T HA 0.245 4.595 4.350 0.000 0.000 0.278 102 T C 1.179 175.900 174.700 0.036 0.000 0.981 102 T CA -0.777 61.343 62.100 0.032 0.000 0.973 102 T CB 1.254 70.129 68.868 0.012 0.000 1.092 102 T HN 0.468 nan 8.240 nan 0.000 0.543 103 V N 1.247 121.175 119.914 0.023 0.000 2.913 103 V HA -0.138 3.982 4.120 0.000 0.000 0.260 103 V C 2.648 178.744 176.094 0.003 0.000 1.098 103 V CA 2.058 64.370 62.300 0.021 0.000 1.121 103 V CB -1.579 30.252 31.823 0.014 0.000 0.714 103 V HN 1.129 nan 8.190 nan 0.000 0.487 104 T N -2.099 112.447 114.554 -0.013 0.000 2.978 104 T HA -0.048 4.303 4.350 0.000 0.000 0.262 104 T C 1.635 176.283 174.700 -0.087 0.000 1.063 104 T CA 0.801 62.876 62.100 -0.042 0.000 1.140 104 T CB -0.118 68.724 68.868 -0.043 0.000 0.886 104 T HN 0.503 nan 8.240 nan 0.000 0.470 105 E N 0.847 120.997 120.200 -0.083 0.000 2.106 105 E HA 0.004 4.354 4.350 0.000 0.000 0.192 105 E C 1.984 178.460 176.600 -0.207 0.000 0.984 105 E CA 0.551 56.829 56.400 -0.203 0.000 0.806 105 E CB -0.243 29.405 29.700 -0.087 0.000 0.750 105 E HN 0.223 nan 8.360 nan 0.000 0.458 106 L N 0.902 122.160 121.223 0.058 0.000 2.012 106 L HA -0.194 4.146 4.340 0.000 0.000 0.210 106 L C 2.119 179.044 176.870 0.090 0.000 1.073 106 L CA 1.823 56.777 54.840 0.191 0.000 0.748 106 L CB -0.601 41.537 42.059 0.131 0.000 0.891 106 L HN -0.066 nan 8.230 nan 0.000 0.431 107 S N -0.388 115.309 115.700 -0.004 0.000 2.356 107 S HA -0.190 4.280 4.470 0.000 0.000 0.223 107 S C 1.546 176.093 174.600 -0.089 0.000 1.032 107 S CA 1.232 59.412 58.200 -0.032 0.000 1.005 107 S CB -0.520 62.655 63.200 -0.042 0.000 0.867 107 S HN 0.534 nan 8.310 nan 0.000 0.449 108 D N 0.882 121.169 120.400 -0.188 0.000 2.157 108 D HA -0.139 4.501 4.640 0.000 0.000 0.191 108 D C 1.537 177.692 176.300 -0.242 0.000 1.004 108 D CA 1.296 55.121 54.000 -0.291 0.000 0.854 108 D CB -0.371 40.136 40.800 -0.488 0.000 0.936 108 D HN 0.338 nan 8.370 nan 0.000 0.446 109 F N 0.189 120.121 119.950 -0.029 0.000 2.113 109 F HA 0.017 4.545 4.527 0.001 0.000 0.297 109 F C 2.415 178.195 175.800 -0.032 0.000 1.103 109 F CA 0.485 58.471 58.000 -0.023 0.000 1.248 109 F CB -0.886 38.111 39.000 -0.005 0.000 0.999 109 F HN -0.045 nan 8.300 nan 0.000 0.475 110 L N -0.616 120.701 121.223 0.157 0.000 2.131 110 L HA -0.231 4.109 4.340 0.000 0.000 0.210 110 L C 2.439 179.303 176.870 -0.010 0.000 1.092 110 L CA 1.147 56.028 54.840 0.068 0.000 0.759 110 L CB -0.643 41.448 42.059 0.055 0.000 0.903 110 L HN 0.182 nan 8.230 nan 0.000 0.435 111 Q N 0.028 119.780 119.800 -0.081 0.000 1.990 111 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 111 Q C 2.365 178.174 176.000 -0.318 0.000 0.980 111 Q CA 1.871 57.523 55.803 -0.252 0.000 0.832 111 Q CB -0.264 28.301 28.738 -0.288 0.000 0.897 111 Q HN 0.422 nan 8.270 nan 0.000 0.427 112 A N 0.367 123.095 122.820 -0.154 0.000 1.927 112 A HA -0.297 4.023 4.320 0.000 0.000 0.220 112 A C 2.140 179.747 177.584 0.038 0.000 1.185 112 A CA 2.007 54.030 52.037 -0.025 0.000 0.639 112 A CB -0.769 18.262 19.000 0.051 0.000 0.820 112 A HN 0.596 nan 8.150 nan 0.000 0.451 113 M N -0.776 118.849 119.600 0.041 0.000 2.065 113 M HA -0.204 4.276 4.480 0.000 0.000 0.259 113 M C 2.104 178.437 176.300 0.055 0.000 1.069 113 M CA 2.165 57.494 55.300 0.049 0.000 1.110 113 M CB -0.288 32.340 32.600 0.046 0.000 1.328 113 M HN 0.544 nan 8.290 nan 0.000 0.405 114 E N -0.896 119.333 120.200 0.049 0.000 2.085 114 E HA -0.258 4.092 4.350 0.000 0.000 0.194 114 E C 1.799 178.520 176.600 0.201 0.000 0.994 114 E CA 1.641 58.102 56.400 0.101 0.000 0.801 114 E CB -0.370 29.388 29.700 0.096 0.000 0.743 114 E HN 0.734 nan 8.360 nan 0.000 0.453 115 H N -0.647 118.435 119.070 0.018 0.000 2.436 115 H HA -0.035 4.520 4.556 -0.001 0.000 0.294 115 H C 2.463 177.799 175.328 0.013 0.000 1.048 115 H CA 1.333 57.389 56.048 0.014 0.000 1.353 115 H CB 0.254 30.024 29.762 0.013 0.000 1.414 115 H HN 0.241 nan 8.280 nan 0.000 0.536 116 T N -1.305 113.333 114.554 0.140 0.000 3.014 116 T HA -0.102 4.248 4.350 0.000 0.000 0.263 116 T C 1.762 176.492 174.700 0.049 0.000 1.078 116 T CA 0.838 62.984 62.100 0.075 0.000 1.135 116 T CB 0.112 69.016 68.868 0.059 0.000 0.895 116 T HN 0.391 nan 8.240 nan 0.000 0.480 117 E N 1.383 121.615 120.200 0.052 0.000 2.058 117 E HA -0.173 4.177 4.350 0.000 0.000 0.194 117 E C 2.281 178.895 176.600 0.024 0.000 0.997 117 E CA 1.902 58.321 56.400 0.032 0.000 0.801 117 E CB -0.290 29.430 29.700 0.032 0.000 0.746 117 E HN 0.578 nan 8.360 nan 0.000 0.450 118 V N -0.206 119.725 119.914 0.028 0.000 2.270 118 V HA -0.209 3.911 4.120 0.000 0.000 0.245 118 V C 2.480 178.576 176.094 0.002 0.000 1.043 118 V CA 0.951 63.257 62.300 0.009 0.000 1.014 118 V CB -0.859 30.961 31.823 -0.004 0.000 0.645 118 V HN 0.207 nan 8.190 nan 0.000 0.447 119 L N 0.821 122.048 121.223 0.006 0.000 2.089 119 L HA -0.230 4.110 4.340 0.000 0.000 0.213 119 L C 2.804 179.677 176.870 0.004 0.000 1.079 119 L CA 2.477 57.319 54.840 0.002 0.000 0.758 119 L CB -1.604 40.462 42.059 0.011 0.000 0.891 119 L HN 0.666 nan 8.230 nan 0.000 0.433 120 Q N -0.220 119.585 119.800 0.008 0.000 2.020 120 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 120 Q C 2.398 178.398 176.000 0.000 0.000 0.982 120 Q CA 1.587 57.392 55.803 0.004 0.000 0.838 120 Q CB -0.227 28.514 28.738 0.004 0.000 0.899 120 Q HN 0.468 nan 8.270 nan 0.000 0.423 121 L N 0.534 121.757 121.223 0.001 0.000 2.191 121 L HA -0.129 4.211 4.340 0.000 0.000 0.212 121 L C 1.930 178.798 176.870 -0.003 0.000 1.103 121 L CA 0.694 55.533 54.840 -0.001 0.000 0.769 121 L CB -0.043 42.016 42.059 -0.000 0.000 0.908 121 L HN 0.232 nan 8.230 nan 0.000 0.438 122 L N -1.670 119.551 121.223 -0.004 0.000 2.685 122 L HA 0.154 4.494 4.340 0.000 0.000 0.233 122 L C 0.509 177.376 176.870 -0.005 0.000 1.173 122 L CA -0.230 54.607 54.840 -0.006 0.000 0.961 122 L CB 0.089 42.143 42.059 -0.009 0.000 1.217 122 L HN -0.023 nan 8.230 nan 0.000 0.478 123 S N 0.331 116.029 115.700 -0.004 0.000 2.489 123 S HA 0.567 5.037 4.470 0.000 0.000 0.291 123 S C -1.753 172.845 174.600 -0.003 0.000 1.151 123 S CA -0.901 57.297 58.200 -0.003 0.000 1.082 123 S CB 1.424 64.623 63.200 -0.002 0.000 1.019 123 S HN 0.102 nan 8.310 nan 0.000 0.492 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 124 P CB 0.000 31.698 31.700 -0.003 0.000 0.726