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_A 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 2.952 124.189 121.223 0.024 0.000 2.081 30 L HA -0.077 4.271 4.340 0.013 0.000 0.212 30 L C 2.421 179.298 176.870 0.011 0.000 1.080 30 L CA 1.935 56.788 54.840 0.022 0.000 0.754 30 L CB -0.545 41.533 42.059 0.031 0.000 0.893 30 L HN 0.779 nan 8.230 nan 0.000 0.433 31 N N -1.234 117.471 118.700 0.008 0.000 2.461 31 N HA -0.101 4.646 4.740 0.013 0.000 0.188 31 N C 1.138 176.649 175.510 0.001 0.000 1.134 31 N CA 0.357 53.408 53.050 0.001 0.000 0.878 31 N CB -0.067 38.419 38.487 -0.001 0.000 0.972 31 N HN 0.233 nan 8.380 nan 0.000 0.456 32 R N 0.273 120.775 120.500 0.004 0.000 2.472 32 R HA 0.360 4.708 4.340 0.013 0.000 0.279 32 R C 0.203 176.505 176.300 0.003 0.000 0.953 32 R CA -0.276 55.825 56.100 0.002 0.000 1.088 32 R CB 0.199 30.501 30.300 0.004 0.000 1.197 32 R HN 0.241 nan 8.270 nan 0.000 0.536 33 L N 1.275 122.500 121.223 0.003 0.000 2.456 33 L HA 0.341 4.689 4.340 0.013 0.000 0.257 33 L C 0.620 177.491 176.870 0.000 0.000 1.162 33 L CA -0.685 54.156 54.840 0.003 0.000 0.808 33 L CB 0.342 42.404 42.059 0.005 0.000 1.136 33 L HN -0.212 nan 8.230 nan 0.000 0.466 34 R N 0.416 120.916 120.500 0.000 0.000 2.641 34 R HA 0.044 4.392 4.340 0.013 0.000 0.269 34 R C 0.771 177.070 176.300 -0.003 0.000 1.074 34 R CA -0.613 55.486 56.100 -0.001 0.000 1.133 34 R CB 0.365 30.665 30.300 -0.001 0.000 1.029 34 R HN 0.428 nan 8.270 nan 0.000 0.488 35 E N 2.083 122.281 120.200 -0.004 0.000 2.086 35 E HA -0.163 4.195 4.350 0.013 0.000 0.200 35 E C -0.773 175.824 176.600 -0.005 0.000 1.012 35 E CA 1.751 58.147 56.400 -0.006 0.000 0.812 35 E CB -1.247 28.448 29.700 -0.008 0.000 0.743 35 E HN 0.553 nan 8.360 nan 0.000 0.453 36 P HA -0.158 nan 4.420 nan 0.000 0.216 36 P C 1.554 178.853 177.300 -0.001 0.000 1.153 36 P CA 0.873 63.972 63.100 -0.002 0.000 0.858 36 P CB 0.023 31.723 31.700 -0.001 0.000 0.789 37 L N -1.060 120.163 121.223 -0.000 0.000 1.988 37 L HA -0.101 4.247 4.340 0.013 0.000 0.207 37 L C 2.237 179.108 176.870 0.002 0.000 1.071 37 L CA 1.744 56.585 54.840 0.002 0.000 0.744 37 L CB -1.474 40.587 42.059 0.003 0.000 0.893 37 L HN -0.100 nan 8.230 nan 0.000 0.433 38 L N -0.267 120.956 121.223 -0.000 0.000 1.989 38 L HA -0.267 4.080 4.340 0.013 0.000 0.211 38 L C 2.827 179.693 176.870 -0.007 0.000 1.071 38 L CA 2.146 56.984 54.840 -0.003 0.000 0.749 38 L CB -0.813 41.242 42.059 -0.007 0.000 0.890 38 L HN 0.410 nan 8.230 nan 0.000 0.431 39 R N 0.125 120.620 120.500 -0.009 0.000 2.083 39 R HA -0.247 4.101 4.340 0.013 0.000 0.237 39 R C 2.348 178.644 176.300 -0.006 0.000 1.137 39 R CA 1.998 58.091 56.100 -0.012 0.000 0.951 39 R CB -0.414 29.879 30.300 -0.011 0.000 0.851 39 R HN 0.201 nan 8.270 nan 0.000 0.434 40 R N -0.163 120.336 120.500 -0.002 0.000 2.073 40 R HA -0.063 4.285 4.340 0.013 0.000 0.234 40 R C 1.921 178.225 176.300 0.007 0.000 1.134 40 R CA 1.550 57.651 56.100 0.003 0.000 0.952 40 R CB -0.818 29.485 30.300 0.004 0.000 0.850 40 R HN 0.289 nan 8.270 nan 0.000 0.433 41 L N 0.730 121.958 121.223 0.008 0.000 2.127 41 L HA -0.122 4.225 4.340 0.013 0.000 0.211 41 L C 2.317 179.196 176.870 0.015 0.000 1.089 41 L CA 2.178 57.027 54.840 0.015 0.000 0.757 41 L CB -0.872 41.197 42.059 0.016 0.000 0.899 41 L HN 0.447 nan 8.230 nan 0.000 0.434 42 S N -0.836 114.865 115.700 0.002 0.000 2.377 42 S HA -0.156 4.322 4.470 0.013 0.000 0.223 42 S C 1.678 176.277 174.600 -0.001 0.000 1.030 42 S CA 0.765 58.960 58.200 -0.009 0.000 0.970 42 S CB -0.582 62.597 63.200 -0.035 0.000 0.830 42 S HN 0.678 nan 8.310 nan 0.000 0.473 43 E N 1.665 121.865 120.200 0.000 0.000 2.208 43 E HA -0.036 4.321 4.350 0.013 0.000 0.193 43 E C 2.095 178.709 176.600 0.024 0.000 0.988 43 E CA 0.726 57.131 56.400 0.008 0.000 0.828 43 E CB -0.584 29.118 29.700 0.003 0.000 0.763 43 E HN 0.486 nan 8.360 nan 0.000 0.478 44 L N 0.670 121.908 121.223 0.025 0.000 2.093 44 L HA -0.098 4.250 4.340 0.013 0.000 0.208 44 L C 2.688 179.587 176.870 0.048 0.000 1.085 44 L CA 0.743 55.602 54.840 0.032 0.000 0.755 44 L CB -0.249 41.826 42.059 0.028 0.000 0.904 44 L HN 0.242 nan 8.230 nan 0.000 0.435 45 L N 0.346 121.604 121.223 0.058 0.000 2.093 45 L HA -0.198 4.150 4.340 0.013 0.000 0.208 45 L C 2.166 179.117 176.870 0.134 0.000 1.085 45 L CA 1.684 56.581 54.840 0.095 0.000 0.755 45 L CB -0.809 41.313 42.059 0.104 0.000 0.904 45 L HN 0.415 nan 8.230 nan 0.000 0.435 46 D N 0.261 120.721 120.400 0.100 0.000 2.389 46 D HA -0.091 4.557 4.640 0.013 0.000 0.250 46 D C 0.678 177.038 176.300 0.101 0.000 1.136 46 D CA 0.518 54.586 54.000 0.112 0.000 0.945 46 D CB -0.312 nan 40.800 nan 0.000 0.890 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 Q N -1.957 117.896 119.800 0.088 0.000 2.406 47 Q HA 0.626 4.974 4.340 0.013 0.000 0.244 47 Q C -0.850 175.182 176.000 0.054 0.000 0.884 47 Q CA -0.584 55.258 55.803 0.064 0.000 0.813 47 Q CB 1.106 29.870 28.738 0.045 0.000 1.368 47 Q HN 0.812 nan 8.270 nan 0.000 0.439 54 W N 0.111 121.403 121.300 -0.014 0.000 2.467 54 W HA 0.016 4.673 4.660 -0.004 0.000 0.275 54 W C 1.362 177.862 176.519 -0.032 0.000 1.239 54 W CA 0.699 58.030 57.345 -0.023 0.000 1.266 54 W CB -0.310 29.137 29.460 -0.020 0.000 1.112 54 W HN 0.547 nan 8.180 nan 0.000 0.576 55 R N 0.381 120.385 120.500 -0.827 0.000 2.119 55 R HA -0.059 4.289 4.340 0.013 0.000 0.222 55 R C 2.343 178.466 176.300 -0.295 0.000 1.088 55 R CA 1.082 56.774 56.100 -0.679 0.000 0.984 55 R CB -0.427 29.369 30.300 -0.841 0.000 0.884 55 R HN -0.035 nan 8.270 nan 0.000 0.447 56 R N 1.745 122.106 120.500 -0.231 0.000 2.057 56 R HA -0.065 4.283 4.340 0.013 0.000 0.229 56 R C 2.063 178.311 176.300 -0.087 0.000 1.136 56 R CA 1.130 57.153 56.100 -0.129 0.000 0.952 56 R CB -0.974 29.268 30.300 -0.095 0.000 0.848 56 R HN 0.165 nan 8.270 nan 0.000 0.430 57 L N 0.666 121.856 121.223 -0.056 0.000 1.978 57 L HA -0.138 4.210 4.340 0.013 0.000 0.218 57 L C 2.135 178.936 176.870 -0.114 0.000 1.075 57 L CA 2.719 57.529 54.840 -0.049 0.000 0.767 57 L CB -1.310 40.761 42.059 0.020 0.000 0.890 57 L HN 0.271 nan 8.230 nan 0.000 0.434 58 A N -1.293 121.498 122.820 -0.048 0.000 1.948 58 A HA -0.268 4.059 4.320 0.013 0.000 0.220 58 A C 2.337 179.864 177.584 -0.095 0.000 1.177 58 A CA 1.996 54.005 52.037 -0.046 0.000 0.636 58 A CB -0.750 18.296 19.000 0.076 0.000 0.815 58 A HN 0.671 nan 8.150 nan 0.000 0.449 59 E N -0.703 119.439 120.200 -0.096 0.000 2.107 59 E HA -0.103 4.255 4.350 0.013 0.000 0.191 59 E C 1.880 178.428 176.600 -0.086 0.000 0.982 59 E CA 0.560 56.908 56.400 -0.085 0.000 0.809 59 E CB -0.125 29.523 29.700 -0.085 0.000 0.756 59 E HN 0.478 nan 8.360 nan 0.000 0.459 60 L N 0.840 122.002 121.223 -0.102 0.000 2.093 60 L HA 0.014 4.362 4.340 0.013 0.000 0.208 60 L C 0.747 177.526 176.870 -0.152 0.000 1.085 60 L CA 1.046 55.840 54.840 -0.076 0.000 0.755 60 L CB -0.789 41.251 42.059 -0.032 0.000 0.904 60 L HN -0.097 nan 8.230 nan 0.000 0.435 61 A N -0.227 122.367 122.820 -0.376 0.000 2.294 61 A HA 0.552 4.880 4.320 0.013 0.000 0.316 61 A C 0.516 177.971 177.584 -0.215 0.000 1.359 61 A CA 0.432 52.148 52.037 -0.535 0.000 0.956 61 A CB -0.247 18.114 19.000 -1.065 0.000 1.155 61 A HN 0.626 nan 8.150 nan 0.000 0.544 70 S N 1.506 117.210 115.700 0.006 0.000 2.667 70 S HA 0.510 4.988 4.470 0.013 0.000 0.292 70 S C 1.172 175.784 174.600 0.019 0.000 1.126 70 S CA -0.212 57.993 58.200 0.008 0.000 0.881 70 S CB 1.405 64.609 63.200 0.007 0.000 1.132 70 S HN 0.747 nan 8.310 nan 0.000 0.492 71 C N 0.912 120.222 119.300 0.016 0.000 2.336 71 C HA -0.204 4.264 4.460 0.013 0.000 0.272 71 C C 2.779 177.789 174.990 0.033 0.000 1.160 71 C CA 1.901 60.934 59.018 0.024 0.000 1.783 71 C CB -2.038 25.711 27.740 0.014 0.000 2.050 71 C HN 0.824 nan 8.230 nan 0.000 0.443 72 L N -0.221 121.016 121.223 0.023 0.000 2.141 72 L HA -0.057 4.290 4.340 0.013 0.000 0.209 72 L C 2.032 178.916 176.870 0.023 0.000 1.094 72 L CA 1.875 56.728 54.840 0.022 0.000 0.763 72 L CB -1.231 40.836 42.059 0.014 0.000 0.908 72 L HN 0.249 nan 8.230 nan 0.000 0.437 73 D N 1.677 122.090 120.400 0.021 0.000 2.104 73 D HA -0.162 4.485 4.640 0.013 0.000 0.194 73 D C 2.491 178.811 176.300 0.034 0.000 0.994 73 D CA 1.527 55.539 54.000 0.019 0.000 0.830 73 D CB -0.339 40.470 40.800 0.015 0.000 0.959 73 D HN 0.393 nan 8.370 nan 0.000 0.452 74 L N 0.616 121.879 121.223 0.066 0.000 2.191 74 L HA -0.127 4.220 4.340 0.013 0.000 0.212 74 L C 2.295 179.237 176.870 0.120 0.000 1.103 74 L CA 0.984 55.904 54.840 0.133 0.000 0.769 74 L CB -0.501 41.677 42.059 0.199 0.000 0.908 74 L HN 0.032 nan 8.230 nan 0.000 0.438 75 E N -0.135 120.112 120.200 0.077 0.000 2.077 75 E HA -0.219 4.139 4.350 0.013 0.000 0.193 75 E C 2.266 178.879 176.600 0.021 0.000 0.989 75 E CA 0.852 57.290 56.400 0.062 0.000 0.800 75 E CB 0.016 29.743 29.700 0.044 0.000 0.746 75 E HN 0.453 nan 8.360 nan 0.000 0.452 76 Q N -0.206 119.595 119.800 0.000 0.000 2.242 76 Q HA -0.240 4.108 4.340 0.013 0.000 0.211 76 Q C 2.336 178.295 176.000 -0.068 0.000 0.992 76 Q CA 1.325 57.111 55.803 -0.028 0.000 0.889 76 Q CB -0.507 28.213 28.738 -0.029 0.000 0.913 76 Q HN 0.427 nan 8.270 nan 0.000 0.422 77 c N -0.575 117.967 118.600 -0.097 0.000 2.492 77 c HA 0.032 4.609 4.570 0.013 0.000 0.279 77 c C 3.110 177.012 174.090 -0.313 0.000 1.335 77 c CA 0.598 56.778 56.329 -0.248 0.000 1.734 77 c CB -0.708 41.603 42.510 -0.332 0.000 2.027 77 c HN 0.578 nan 8.230 nan 0.000 0.496 78 S N 0.677 116.310 115.700 -0.112 0.000 2.368 78 S HA -0.046 4.431 4.470 0.013 0.000 0.225 78 S C 1.548 176.151 174.600 0.005 0.000 1.030 78 S CA 1.283 59.513 58.200 0.050 0.000 0.999 78 S CB -0.270 63.068 63.200 0.229 0.000 0.844 78 S HN 0.585 nan 8.310 nan 0.000 0.459 79 L N 1.213 122.429 121.223 -0.012 0.000 2.622 79 L HA 0.095 4.442 4.340 0.013 0.000 0.233 79 L C 2.279 179.125 176.870 -0.041 0.000 1.156 79 L CA 0.474 55.306 54.840 -0.013 0.000 0.866 79 L CB -0.185 41.870 42.059 -0.007 0.000 0.980 79 L HN 0.113 nan 8.230 nan 0.000 0.448 80 K N -0.322 120.028 120.400 -0.084 0.000 2.147 80 K HA -0.101 4.227 4.320 0.013 0.000 0.205 80 K C 2.101 178.660 176.600 -0.069 0.000 1.049 80 K CA 0.947 57.176 56.287 -0.096 0.000 0.936 80 K CB -0.526 31.879 32.500 -0.158 0.000 0.722 80 K HN 0.204 nan 8.250 nan 0.000 0.446 81 V N 1.512 121.394 119.914 -0.053 0.000 2.720 81 V HA -0.158 3.970 4.120 0.013 0.000 0.256 81 V C 1.954 178.041 176.094 -0.011 0.000 1.082 81 V CA 1.056 63.342 62.300 -0.023 0.000 1.101 81 V CB -0.254 31.577 31.823 0.013 0.000 0.693 81 V HN 0.215 nan 8.190 nan 0.000 0.479 82 L N -0.306 120.910 121.223 -0.011 0.000 2.275 82 L HA -0.013 4.335 4.340 0.013 0.000 0.215 82 L C 1.033 177.896 176.870 -0.012 0.000 1.119 82 L CA 0.788 55.623 54.840 -0.007 0.000 0.790 82 L CB -0.366 41.690 42.059 -0.006 0.000 0.919 82 L HN 0.401 nan 8.230 nan 0.000 0.443 83 E N 0.289 120.477 120.200 -0.020 0.000 2.259 83 E HA 0.076 4.434 4.350 0.013 0.000 0.281 83 E C -1.625 174.964 176.600 -0.019 0.000 1.027 83 E CA -1.788 54.599 56.400 -0.021 0.000 0.838 83 E CB 0.937 30.620 29.700 -0.029 0.000 1.066 83 E HN -0.061 nan 8.360 nan 0.000 0.401 84 P HA -0.234 nan 4.420 nan 0.000 0.217 84 P C 0.933 178.225 177.300 -0.012 0.000 1.151 84 P CA 1.355 64.449 63.100 -0.010 0.000 0.849 84 P CB 0.326 32.021 31.700 -0.009 0.000 0.787 85 E N -0.862 119.328 120.200 -0.017 0.000 2.511 85 E HA 0.097 4.455 4.350 0.013 0.000 0.209 85 E C 0.903 177.486 176.600 -0.029 0.000 0.986 85 E CA -0.122 56.267 56.400 -0.019 0.000 0.974 85 E CB 0.093 29.783 29.700 -0.017 0.000 1.030 85 E HN 0.052 nan 8.360 nan 0.000 0.490 86 G N 1.165 109.943 108.800 -0.036 0.000 2.559 86 G HA2 0.151 4.118 3.960 0.013 0.000 0.235 86 G HA3 0.151 4.118 3.960 0.013 0.000 0.235 86 G C -0.208 174.647 174.900 -0.076 0.000 1.266 86 G CA 0.152 45.218 45.100 -0.056 0.000 0.847 86 G HN 0.142 nan 8.290 nan 0.000 0.583 87 S N 1.611 117.245 115.700 -0.109 0.000 2.594 87 S HA 0.551 5.029 4.470 0.013 0.000 0.296 87 S C -2.149 172.288 174.600 -0.271 0.000 1.124 87 S CA -1.298 56.806 58.200 -0.159 0.000 1.011 87 S CB 2.993 66.121 63.200 -0.120 0.000 1.016 87 S HN 0.243 nan 8.310 nan 0.000 0.485 88 P HA -0.008 nan 4.420 nan 0.000 0.219 88 P C 1.329 178.158 177.300 -0.785 0.000 1.150 88 P CA 0.898 63.517 63.100 -0.802 0.000 0.814 88 P CB 0.037 30.866 31.700 -1.451 0.000 0.787 89 S N -0.266 115.075 115.700 -0.599 0.000 2.368 89 S HA -0.123 4.355 4.470 0.013 0.000 0.224 89 S C 1.745 176.239 174.600 -0.175 0.000 1.029 89 S CA 0.844 58.871 58.200 -0.288 0.000 0.988 89 S CB -1.162 61.976 63.200 -0.103 0.000 0.838 89 S HN 0.062 nan 8.310 nan 0.000 0.462 90 L N 1.915 123.038 121.223 -0.166 0.000 1.989 90 L HA -0.114 4.233 4.340 0.013 0.000 0.211 90 L C 2.599 179.399 176.870 -0.116 0.000 1.071 90 L CA 1.694 56.468 54.840 -0.110 0.000 0.749 90 L CB -1.369 40.632 42.059 -0.096 0.000 0.890 90 L HN 0.516 nan 8.230 nan 0.000 0.431 91 c N -0.681 117.820 118.600 -0.165 0.000 2.393 91 c HA -0.208 4.369 4.570 0.013 0.000 0.276 91 c C 2.835 176.851 174.090 -0.123 0.000 1.215 91 c CA 1.291 57.532 56.329 -0.147 0.000 1.743 91 c CB -1.316 41.082 42.510 -0.188 0.000 2.044 91 c HN 0.658 nan 8.230 nan 0.000 0.464 92 L N 0.753 121.882 121.223 -0.158 0.000 2.042 92 L HA -0.051 4.297 4.340 0.013 0.000 0.210 92 L C 2.388 179.240 176.870 -0.029 0.000 1.076 92 L CA 2.003 56.800 54.840 -0.071 0.000 0.749 92 L CB -0.685 41.362 42.059 -0.019 0.000 0.893 92 L HN 0.451 nan 8.230 nan 0.000 0.432 93 L N -0.915 120.289 121.223 -0.031 0.000 2.027 93 L HA -0.200 4.148 4.340 0.013 0.000 0.206 93 L C 2.603 179.468 176.870 -0.008 0.000 1.074 93 L CA 1.424 56.261 54.840 -0.006 0.000 0.745 93 L CB -0.550 41.508 42.059 -0.003 0.000 0.898 93 L HN 0.215 nan 8.230 nan 0.000 0.433 94 K N -0.209 120.177 120.400 -0.023 0.000 2.032 94 K HA -0.231 4.097 4.320 0.013 0.000 0.209 94 K C 2.011 178.603 176.600 -0.013 0.000 1.048 94 K CA 1.255 57.531 56.287 -0.018 0.000 0.927 94 K CB -0.361 32.122 32.500 -0.028 0.000 0.712 94 K HN 0.027 nan 8.250 nan 0.000 0.441 95 L N 1.184 122.395 121.223 -0.020 0.000 2.013 95 L HA -0.183 4.165 4.340 0.013 0.000 0.212 95 L C 2.122 178.990 176.870 -0.003 0.000 1.073 95 L CA 1.756 56.588 54.840 -0.014 0.000 0.753 95 L CB -0.383 41.664 42.059 -0.019 0.000 0.890 95 L HN 0.246 nan 8.230 nan 0.000 0.432 96 M N -1.533 118.067 119.600 -0.000 0.000 2.175 96 M HA -0.110 4.378 4.480 0.013 0.000 0.264 96 M C 2.107 178.423 176.300 0.028 0.000 1.063 96 M CA 1.598 56.905 55.300 0.012 0.000 1.119 96 M CB -0.880 31.728 32.600 0.013 0.000 1.377 96 M HN 0.417 nan 8.290 nan 0.000 0.415 97 G N 0.403 109.216 108.800 0.022 0.000 2.514 97 G HA2 -0.256 3.712 3.960 0.013 0.000 0.217 97 G HA3 -0.256 3.712 3.960 0.013 0.000 0.217 97 G C 1.211 176.122 174.900 0.019 0.000 1.198 97 G CA 1.255 46.368 45.100 0.023 0.000 0.780 97 G HN 0.518 nan 8.290 nan 0.000 0.565 98 E N 0.503 120.709 120.200 0.010 0.000 2.114 98 E HA -0.177 4.181 4.350 0.013 0.000 0.199 98 E C 2.391 178.999 176.600 0.013 0.000 1.008 98 E CA 1.195 57.600 56.400 0.008 0.000 0.810 98 E CB -0.064 29.637 29.700 0.002 0.000 0.739 98 E HN 0.291 nan 8.360 nan 0.000 0.456 99 K N -0.666 119.744 120.400 0.017 0.000 2.439 99 K HA -0.009 4.319 4.320 0.013 0.000 0.197 99 K C 1.212 177.832 176.600 0.033 0.000 1.041 99 K CA 0.939 57.239 56.287 0.022 0.000 0.970 99 K CB 0.493 33.005 32.500 0.021 0.000 0.773 99 K HN 0.337 nan 8.250 nan 0.000 0.479 100 G N 1.266 110.088 108.800 0.036 0.000 2.155 100 G HA2 -0.199 3.768 3.960 0.013 0.000 0.135 100 G HA3 -0.199 3.768 3.960 0.013 0.000 0.135 100 G C -0.193 174.740 174.900 0.056 0.000 1.023 100 G CA -0.249 44.875 45.100 0.040 0.000 0.688 100 G HN 0.289 nan 8.290 nan 0.000 0.499 101 C N 2.127 121.469 119.300 0.069 0.000 2.369 101 C HA 0.817 5.285 4.460 0.013 0.000 0.358 101 C C 1.243 176.274 174.990 0.067 0.000 1.274 101 C CA 0.701 59.779 59.018 0.100 0.000 1.935 101 C CB -0.100 27.728 27.740 0.148 0.000 2.431 101 C HN 0.591 nan 8.230 nan 0.000 0.545 102 T N 4.075 118.662 114.554 0.055 0.000 2.897 102 T HA 0.246 4.604 4.350 0.013 0.000 0.278 102 T C 1.199 175.920 174.700 0.035 0.000 0.981 102 T CA -0.747 61.372 62.100 0.031 0.000 0.973 102 T CB 1.206 70.080 68.868 0.010 0.000 1.092 102 T HN 0.466 nan 8.240 nan 0.000 0.543 103 V N 1.247 121.174 119.914 0.022 0.000 2.913 103 V HA -0.133 3.995 4.120 0.013 0.000 0.260 103 V C 2.661 178.757 176.094 0.004 0.000 1.098 103 V CA 2.081 64.394 62.300 0.020 0.000 1.121 103 V CB -1.483 30.348 31.823 0.014 0.000 0.714 103 V HN 1.135 nan 8.190 nan 0.000 0.487 104 T N -2.378 112.168 114.554 -0.014 0.000 3.035 104 T HA -0.016 4.342 4.350 0.013 0.000 0.259 104 T C 1.590 176.237 174.700 -0.088 0.000 1.078 104 T CA 0.687 62.761 62.100 -0.042 0.000 1.132 104 T CB -0.059 68.783 68.868 -0.043 0.000 0.900 104 T HN 0.512 nan 8.240 nan 0.000 0.480 105 E N 0.783 120.932 120.200 -0.085 0.000 2.152 105 E HA 0.050 4.408 4.350 0.013 0.000 0.192 105 E C 1.950 178.417 176.600 -0.221 0.000 0.983 105 E CA 0.417 56.690 56.400 -0.212 0.000 0.818 105 E CB -0.204 29.431 29.700 -0.109 0.000 0.758 105 E HN 0.230 nan 8.360 nan 0.000 0.467 106 L N 0.907 122.162 121.223 0.054 0.000 2.042 106 L HA -0.176 4.172 4.340 0.013 0.000 0.210 106 L C 2.094 179.024 176.870 0.099 0.000 1.076 106 L CA 1.797 56.757 54.840 0.199 0.000 0.749 106 L CB -0.507 41.634 42.059 0.136 0.000 0.893 106 L HN -0.075 nan 8.230 nan 0.000 0.432 107 S N -0.400 115.300 115.700 -0.000 0.000 2.368 107 S HA -0.177 4.301 4.470 0.013 0.000 0.224 107 S C 1.544 176.095 174.600 -0.081 0.000 1.029 107 S CA 1.196 59.380 58.200 -0.027 0.000 0.988 107 S CB -0.511 62.667 63.200 -0.036 0.000 0.838 107 S HN 0.525 nan 8.310 nan 0.000 0.462 108 D N 0.840 121.133 120.400 -0.178 0.000 2.170 108 D HA -0.126 4.522 4.640 0.013 0.000 0.193 108 D C 1.461 177.625 176.300 -0.228 0.000 1.004 108 D CA 1.213 55.048 54.000 -0.274 0.000 0.860 108 D CB -0.300 40.222 40.800 -0.463 0.000 0.931 108 D HN 0.335 nan 8.370 nan 0.000 0.448 109 F N 0.051 119.983 119.950 -0.030 0.000 2.128 109 F HA 0.071 4.608 4.527 0.017 0.000 0.295 109 F C 2.338 178.118 175.800 -0.033 0.000 1.100 109 F CA 0.430 58.416 58.000 -0.023 0.000 1.260 109 F CB -0.796 38.201 39.000 -0.005 0.000 1.009 109 F HN -0.054 nan 8.300 nan 0.000 0.476 110 L N -0.605 120.712 121.223 0.156 0.000 2.131 110 L HA -0.215 4.132 4.340 0.013 0.000 0.210 110 L C 2.425 179.289 176.870 -0.011 0.000 1.092 110 L CA 1.103 55.983 54.840 0.068 0.000 0.759 110 L CB -0.632 41.459 42.059 0.054 0.000 0.903 110 L HN 0.170 nan 8.230 nan 0.000 0.435 111 Q N 0.127 119.880 119.800 -0.078 0.000 2.016 111 Q HA -0.145 4.203 4.340 0.013 0.000 0.200 111 Q C 2.348 178.163 176.000 -0.309 0.000 0.978 111 Q CA 1.929 57.583 55.803 -0.248 0.000 0.833 111 Q CB -0.232 28.340 28.738 -0.276 0.000 0.895 111 Q HN 0.435 nan 8.270 nan 0.000 0.427 112 A N 0.227 122.964 122.820 -0.138 0.000 1.948 112 A HA -0.256 4.071 4.320 0.013 0.000 0.220 112 A C 2.117 179.722 177.584 0.034 0.000 1.177 112 A CA 1.839 53.862 52.037 -0.022 0.000 0.636 112 A CB -0.698 18.337 19.000 0.057 0.000 0.815 112 A HN 0.589 nan 8.150 nan 0.000 0.449 113 M N -0.680 118.943 119.600 0.037 0.000 2.067 113 M HA -0.189 4.299 4.480 0.013 0.000 0.260 113 M C 2.084 178.413 176.300 0.048 0.000 1.069 113 M CA 2.089 57.415 55.300 0.044 0.000 1.117 113 M CB -0.287 32.339 32.600 0.042 0.000 1.334 113 M HN 0.533 nan 8.290 nan 0.000 0.407 114 E N -0.674 119.549 120.200 0.038 0.000 2.070 114 E HA -0.280 4.078 4.350 0.013 0.000 0.197 114 E C 1.773 178.488 176.600 0.191 0.000 1.004 114 E CA 1.900 58.352 56.400 0.087 0.000 0.805 114 E CB -0.458 29.285 29.700 0.072 0.000 0.744 114 E HN 0.735 nan 8.360 nan 0.000 0.451 115 H N -0.820 118.261 119.070 0.019 0.000 2.495 115 H HA -0.027 4.537 4.556 0.013 0.000 0.287 115 H C 2.293 177.629 175.328 0.013 0.000 1.033 115 H CA 1.234 57.290 56.048 0.014 0.000 1.307 115 H CB 0.244 30.014 29.762 0.014 0.000 1.401 115 H HN 0.247 nan 8.280 nan 0.000 0.555 116 T N -1.754 112.882 114.554 0.136 0.000 3.067 116 T HA -0.055 4.303 4.350 0.013 0.000 0.257 116 T C 1.709 176.438 174.700 0.048 0.000 1.105 116 T CA 0.451 62.596 62.100 0.075 0.000 1.104 116 T CB 0.330 69.233 68.868 0.058 0.000 0.925 116 T HN 0.379 nan 8.240 nan 0.000 0.498 117 E N 1.490 121.721 120.200 0.051 0.000 2.047 117 E HA -0.148 4.210 4.350 0.013 0.000 0.191 117 E C 2.289 178.904 176.600 0.024 0.000 0.987 117 E CA 1.701 58.120 56.400 0.031 0.000 0.799 117 E CB -0.227 29.491 29.700 0.031 0.000 0.752 117 E HN 0.531 nan 8.360 nan 0.000 0.449 118 V N 0.021 119.953 119.914 0.030 0.000 2.244 118 V HA -0.228 3.900 4.120 0.013 0.000 0.244 118 V C 2.483 178.579 176.094 0.005 0.000 1.042 118 V CA 1.026 63.333 62.300 0.012 0.000 1.006 118 V CB -0.941 30.881 31.823 -0.000 0.000 0.641 118 V HN 0.213 nan 8.190 nan 0.000 0.446 119 L N 0.812 122.039 121.223 0.008 0.000 2.051 119 L HA -0.246 4.102 4.340 0.013 0.000 0.214 119 L C 2.824 179.697 176.870 0.005 0.000 1.076 119 L CA 2.582 57.425 54.840 0.004 0.000 0.758 119 L CB -1.623 40.444 42.059 0.013 0.000 0.890 119 L HN 0.697 nan 8.230 nan 0.000 0.433 120 Q N -0.231 119.575 119.800 0.009 0.000 2.020 120 Q HA -0.207 4.141 4.340 0.013 0.000 0.202 120 Q C 2.427 178.427 176.000 0.001 0.000 0.982 120 Q CA 1.568 57.374 55.803 0.004 0.000 0.838 120 Q CB -0.236 28.505 28.738 0.004 0.000 0.899 120 Q HN 0.473 nan 8.270 nan 0.000 0.423 121 L N 0.571 121.794 121.223 0.001 0.000 2.127 121 L HA -0.155 4.193 4.340 0.013 0.000 0.211 121 L C 1.971 178.840 176.870 -0.003 0.000 1.089 121 L CA 0.817 55.657 54.840 -0.001 0.000 0.757 121 L CB -0.101 41.958 42.059 0.000 0.000 0.899 121 L HN 0.240 nan 8.230 nan 0.000 0.434 122 L N -1.553 119.667 121.223 -0.004 0.000 2.728 122 L HA 0.142 4.489 4.340 0.013 0.000 0.235 122 L C 0.513 177.380 176.870 -0.005 0.000 1.197 122 L CA -0.234 54.603 54.840 -0.005 0.000 0.992 122 L CB -0.003 42.051 42.059 -0.008 0.000 1.263 122 L HN -0.024 nan 8.230 nan 0.000 0.484 123 S N 0.221 115.919 115.700 -0.003 0.000 2.489 123 S HA 0.590 5.067 4.470 0.013 0.000 0.291 123 S C -1.766 172.832 174.600 -0.003 0.000 1.151 123 S CA -0.910 57.288 58.200 -0.003 0.000 1.082 123 S CB 1.447 64.646 63.200 -0.002 0.000 1.019 123 S HN 0.107 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