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 1vqn_1_I DATA FIRST_RESID 71 DATA SEQUENCE GVPPTAELIK DEAGFETGSG EPQEDFVADL SVDQVKQIAE QKHPDLLSYD DATA SEQUENCE LTNAAKEVVG TCTSLGVTIE 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 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 71 G C 0.000 174.896 174.900 -0.006 0.000 0.000 71 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 72 V N 4.485 124.394 119.914 -0.008 0.000 2.790 72 V HA 0.155 4.275 4.120 -0.000 0.000 0.304 72 V C -1.178 174.909 176.094 -0.013 0.000 1.142 72 V CA -0.192 62.101 62.300 -0.012 0.000 1.282 72 V CB -0.039 31.774 31.823 -0.018 0.000 0.877 72 V HN 0.588 nan 8.190 nan 0.000 0.504 73 P HA 0.038 nan 4.420 nan 0.000 0.268 73 P C -2.359 174.934 177.300 -0.012 0.000 1.189 73 P CA -0.639 62.455 63.100 -0.010 0.000 0.771 73 P CB -0.425 31.269 31.700 -0.009 0.000 0.822 74 P HA 0.024 nan 4.420 nan 0.000 0.273 74 P C 0.797 178.091 177.300 -0.011 0.000 1.250 74 P CA 0.002 63.097 63.100 -0.009 0.000 0.793 74 P CB 0.270 31.967 31.700 -0.005 0.000 1.011 75 T N 0.639 115.186 114.554 -0.011 0.000 2.701 75 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 75 T C 1.964 176.660 174.700 -0.007 0.000 1.040 75 T CA 1.918 64.011 62.100 -0.012 0.000 1.147 75 T CB -1.059 67.801 68.868 -0.013 0.000 0.865 75 T HN 0.522 nan 8.240 nan 0.000 0.426 76 A N 1.460 124.278 122.820 -0.003 0.000 2.067 76 A HA -0.282 4.038 4.320 -0.000 0.000 0.224 76 A C 2.126 179.713 177.584 0.005 0.000 1.172 76 A CA 2.183 54.220 52.037 0.001 0.000 0.662 76 A CB -0.597 18.405 19.000 0.003 0.000 0.814 76 A HN 0.654 nan 8.150 nan 0.000 0.468 77 E N -0.760 119.442 120.200 0.003 0.000 2.099 77 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 77 E C 1.812 178.415 176.600 0.006 0.000 0.962 77 E CA 0.361 56.765 56.400 0.007 0.000 0.826 77 E CB -0.217 29.485 29.700 0.004 0.000 0.788 77 E HN 0.541 nan 8.360 nan 0.000 0.461 78 L N 1.184 122.406 121.223 -0.003 0.000 2.263 78 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 78 L C 2.110 178.979 176.870 -0.001 0.000 1.111 78 L CA 0.932 55.768 54.840 -0.007 0.000 0.773 78 L CB -0.418 41.630 42.059 -0.018 0.000 0.906 78 L HN 0.232 nan 8.230 nan 0.000 0.439 79 I N -0.687 119.884 120.570 0.003 0.000 2.385 79 I HA -0.183 3.987 4.170 -0.000 0.000 0.244 79 I C 2.190 178.326 176.117 0.031 0.000 1.089 79 I CA 0.785 62.090 61.300 0.008 0.000 1.410 79 I CB -0.187 37.812 38.000 -0.002 0.000 1.117 79 I HN 0.071 nan 8.210 nan 0.000 0.429 80 K N 0.993 121.416 120.400 0.038 0.000 2.442 80 K HA -0.151 4.169 4.320 -0.000 0.000 0.199 80 K C 1.132 177.771 176.600 0.065 0.000 1.044 80 K CA 0.938 57.265 56.287 0.067 0.000 0.941 80 K CB -0.112 32.422 32.500 0.056 0.000 0.759 80 K HN 0.403 nan 8.250 nan 0.000 0.472 81 D N 0.973 121.397 120.400 0.040 0.000 2.165 81 D HA -0.086 4.554 4.640 -0.000 0.000 0.213 81 D C 1.431 177.750 176.300 0.032 0.000 0.983 81 D CA 0.949 54.965 54.000 0.027 0.000 0.881 81 D CB -0.146 40.661 40.800 0.012 0.000 1.028 81 D HN 0.198 nan 8.370 nan 0.000 0.457 82 E N 0.806 121.024 120.200 0.029 0.000 2.472 82 E HA -0.016 4.334 4.350 -0.000 0.000 0.200 82 E C 1.699 178.336 176.600 0.061 0.000 1.046 82 E CA 0.261 56.679 56.400 0.030 0.000 0.871 82 E CB 0.122 29.831 29.700 0.015 0.000 0.806 82 E HN 0.154 nan 8.360 nan 0.000 0.533 83 A N 0.325 123.204 122.820 0.098 0.000 1.975 83 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 83 A C 2.028 179.809 177.584 0.328 0.000 1.170 83 A CA 1.079 53.233 52.037 0.195 0.000 0.656 83 A CB -0.256 18.852 19.000 0.180 0.000 0.821 83 A HN 0.341 nan 8.150 nan 0.000 0.449 84 G N -2.778 106.119 108.800 0.161 0.000 2.176 84 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 84 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 84 G C 0.055 174.839 174.900 -0.194 0.000 0.979 84 G CA 0.505 45.585 45.100 -0.034 0.000 0.641 84 G HN 0.396 nan 8.290 nan 0.000 0.530 85 F N -0.419 119.530 119.950 -0.001 0.000 2.585 85 F HA 0.757 5.284 4.527 -0.000 0.000 0.350 85 F C 1.300 177.101 175.800 0.002 0.000 1.074 85 F CA -0.731 57.270 58.000 0.002 0.000 1.032 85 F CB 1.069 40.073 39.000 0.006 0.000 1.330 85 F HN -0.046 nan 8.300 nan 0.000 0.495 86 E N -0.739 119.583 120.200 0.204 0.000 2.280 86 E HA 0.172 4.522 4.350 -0.000 0.000 0.197 86 E C -0.159 176.498 176.600 0.095 0.000 0.913 86 E CA 0.458 56.924 56.400 0.109 0.000 0.995 86 E CB -0.025 29.715 29.700 0.066 0.000 0.991 86 E HN 0.462 nan 8.360 nan 0.000 0.484 87 T N 0.459 115.072 114.554 0.098 0.000 2.934 87 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 87 T C 0.551 175.282 174.700 0.051 0.000 1.005 87 T CA -0.330 61.808 62.100 0.063 0.000 1.041 87 T CB 1.481 70.380 68.868 0.052 0.000 1.042 87 T HN 0.228 nan 8.240 nan 0.000 0.505 88 G N 1.026 109.842 108.800 0.026 0.000 2.514 88 G HA2 0.469 4.429 3.960 -0.000 0.000 0.245 88 G HA3 0.469 4.429 3.960 -0.000 0.000 0.245 88 G C -0.310 174.592 174.900 0.004 0.000 1.488 88 G CA -0.531 44.573 45.100 0.006 0.000 1.063 88 G HN 0.847 nan 8.290 nan 0.000 0.557 89 S N -1.823 113.877 115.700 0.000 0.000 2.500 89 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 89 S C 1.229 175.831 174.600 0.004 0.000 1.092 89 S CA 0.102 58.303 58.200 0.002 0.000 1.030 89 S CB 1.565 64.766 63.200 0.001 0.000 1.031 89 S HN 1.054 nan 8.310 nan 0.000 0.483 90 G N 1.111 109.913 108.800 0.002 0.000 2.507 90 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.221 90 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.221 90 G C 0.195 175.093 174.900 -0.003 0.000 1.119 90 G CA 0.686 45.786 45.100 0.000 0.000 0.751 90 G HN 0.801 nan 8.290 nan 0.000 0.574 91 E N 0.585 120.780 120.200 -0.007 0.000 2.283 91 E HA 0.234 4.584 4.350 -0.000 0.000 0.258 91 E C -2.756 173.840 176.600 -0.006 0.000 0.893 91 E CA -2.054 54.339 56.400 -0.011 0.000 0.798 91 E CB 2.963 32.648 29.700 -0.024 0.000 1.242 91 E HN 0.102 nan 8.360 nan 0.000 0.414 92 P HA -0.072 nan 4.420 nan 0.000 0.272 92 P C 0.309 177.639 177.300 0.050 0.000 1.223 92 P CA 0.312 63.437 63.100 0.042 0.000 0.784 92 P CB 1.656 33.379 31.700 0.038 0.000 0.923 93 Q N -0.152 119.742 119.800 0.157 0.000 2.281 93 Q HA -0.304 4.036 4.340 -0.000 0.000 0.148 93 Q C 1.020 176.884 176.000 -0.228 0.000 1.069 93 Q CA 2.303 58.233 55.803 0.211 0.000 1.297 93 Q CB -1.240 27.576 28.738 0.129 0.000 1.268 93 Q HN 0.627 nan 8.270 nan 0.000 0.952 94 E N -0.227 119.865 120.200 -0.181 0.000 2.190 94 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 94 E C -0.288 176.137 176.600 -0.292 0.000 0.978 94 E CA 0.761 57.009 56.400 -0.252 0.000 0.839 94 E CB 0.347 29.971 29.700 -0.127 0.000 0.787 94 E HN 0.293 nan 8.360 nan 0.000 0.473 95 D N 0.761 121.062 120.400 -0.165 0.000 2.432 95 D HA 0.146 4.786 4.640 -0.000 0.000 0.265 95 D C -0.943 175.387 176.300 0.050 0.000 1.160 95 D CA -0.216 53.730 54.000 -0.089 0.000 0.911 95 D CB 0.209 40.985 40.800 -0.039 0.000 1.052 95 D HN 0.045 nan 8.370 nan 0.000 0.508 96 F N 1.494 121.402 119.950 -0.069 0.000 2.506 96 F HA -0.042 4.485 4.527 -0.000 0.000 0.369 96 F C 1.826 177.530 175.800 -0.159 0.000 1.114 96 F CA -0.690 57.251 58.000 -0.099 0.000 1.121 96 F CB 0.873 39.828 39.000 -0.076 0.000 1.104 96 F HN 0.089 nan 8.300 nan 0.000 0.564 97 V N 3.575 123.459 119.914 -0.051 0.000 2.300 97 V HA -0.040 4.080 4.120 -0.000 0.000 0.241 97 V C 1.116 176.779 176.094 -0.718 0.000 1.034 97 V CA 1.458 63.552 62.300 -0.343 0.000 1.021 97 V CB -0.380 31.234 31.823 -0.348 0.000 0.662 97 V HN 0.757 nan 8.190 nan 0.000 0.458 98 A N -1.229 121.251 122.820 -0.566 0.000 2.483 98 A HA 0.679 4.999 4.320 -0.000 0.000 0.286 98 A C -1.374 176.067 177.584 -0.238 0.000 1.207 98 A CA -0.632 51.109 52.037 -0.492 0.000 0.764 98 A CB 1.421 20.152 19.000 -0.448 0.000 1.341 98 A HN 0.264 nan 8.150 nan 0.000 0.428 99 D N -0.685 119.644 120.400 -0.119 0.000 2.493 99 D HA 0.715 5.355 4.640 -0.000 0.000 0.239 99 D C -1.380 174.881 176.300 -0.065 0.000 1.049 99 D CA -0.042 53.889 54.000 -0.113 0.000 1.008 99 D CB 1.950 42.710 40.800 -0.068 0.000 1.398 99 D HN 0.370 nan 8.370 nan 0.000 0.513 100 L N 1.231 122.411 121.223 -0.073 0.000 2.639 100 L HA 0.147 4.487 4.340 -0.000 0.000 0.264 100 L C 0.133 176.978 176.870 -0.041 0.000 0.948 100 L CA -0.731 54.082 54.840 -0.045 0.000 0.912 100 L CB 1.976 44.004 42.059 -0.051 0.000 1.294 100 L HN 0.383 nan 8.230 nan 0.000 0.412 101 S N 1.263 116.949 115.700 -0.024 0.000 2.584 101 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 101 S C 1.244 175.832 174.600 -0.020 0.000 1.346 101 S CA -0.707 57.481 58.200 -0.020 0.000 1.018 101 S CB 1.595 64.789 63.200 -0.010 0.000 0.899 101 S HN 0.320 nan 8.310 nan 0.000 0.542 102 V N 1.582 121.486 119.914 -0.017 0.000 2.332 102 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 102 V C 2.341 178.430 176.094 -0.008 0.000 1.055 102 V CA 2.238 64.530 62.300 -0.014 0.000 1.038 102 V CB -0.997 30.820 31.823 -0.009 0.000 0.651 102 V HN 0.883 nan 8.190 nan 0.000 0.450 103 D N -0.248 120.149 120.400 -0.005 0.000 2.123 103 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 103 D C 2.298 178.596 176.300 -0.004 0.000 0.992 103 D CA 1.481 55.480 54.000 -0.002 0.000 0.833 103 D CB -0.162 40.638 40.800 -0.000 0.000 0.954 103 D HN 0.567 nan 8.370 nan 0.000 0.455 104 Q N 0.196 119.992 119.800 -0.007 0.000 2.170 104 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 104 Q C 2.319 178.310 176.000 -0.015 0.000 0.976 104 Q CA 0.772 56.569 55.803 -0.009 0.000 0.858 104 Q CB 0.166 28.899 28.738 -0.008 0.000 0.907 104 Q HN 0.172 nan 8.270 nan 0.000 0.433 105 V N 0.746 120.651 119.914 -0.016 0.000 3.041 105 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 105 V C 1.684 177.769 176.094 -0.015 0.000 1.105 105 V CA 1.256 63.544 62.300 -0.019 0.000 1.125 105 V CB -0.270 31.541 31.823 -0.020 0.000 0.730 105 V HN 0.255 nan 8.190 nan 0.000 0.479 106 K N -0.038 120.358 120.400 -0.007 0.000 2.155 106 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 106 K C 2.202 178.800 176.600 -0.005 0.000 1.052 106 K CA 1.051 57.342 56.287 0.005 0.000 0.948 106 K CB -0.059 32.449 32.500 0.013 0.000 0.728 106 K HN 0.546 nan 8.250 nan 0.000 0.448 107 Q N 0.634 120.424 119.800 -0.017 0.000 2.033 107 Q HA -0.004 4.336 4.340 -0.000 0.000 0.196 107 Q C 2.172 178.131 176.000 -0.068 0.000 0.970 107 Q CA 0.969 56.753 55.803 -0.031 0.000 0.828 107 Q CB -0.055 28.671 28.738 -0.020 0.000 0.895 107 Q HN 0.256 nan 8.270 nan 0.000 0.440 108 I N 1.220 121.755 120.570 -0.058 0.000 2.248 108 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 108 I C 2.275 178.322 176.117 -0.116 0.000 1.107 108 I CA 1.062 62.319 61.300 -0.071 0.000 1.373 108 I CB -0.427 37.545 38.000 -0.046 0.000 1.055 108 I HN 0.160 nan 8.210 nan 0.000 0.418 109 A N 0.122 122.877 122.820 -0.108 0.000 2.172 109 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 109 A C 2.089 179.422 177.584 -0.418 0.000 1.154 109 A CA 1.273 53.227 52.037 -0.138 0.000 0.701 109 A CB -0.437 18.546 19.000 -0.029 0.000 0.789 109 A HN 0.507 nan 8.150 nan 0.000 0.465 110 E N -0.750 119.169 120.200 -0.468 0.000 2.166 110 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 110 E C 1.931 178.132 176.600 -0.665 0.000 0.967 110 E CA 0.599 56.469 56.400 -0.885 0.000 0.840 110 E CB -0.110 29.486 29.700 -0.173 0.000 0.795 110 E HN 0.713 nan 8.360 nan 0.000 0.470 111 Q N 0.678 120.294 119.800 -0.307 0.000 2.364 111 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 111 Q C 1.095 177.004 176.000 -0.151 0.000 0.970 111 Q CA 0.780 56.485 55.803 -0.164 0.000 0.888 111 Q CB 0.146 28.827 28.738 -0.095 0.000 0.951 111 Q HN 0.013 nan 8.270 nan 0.000 0.469 112 K N -0.386 119.887 120.400 -0.211 0.000 2.498 112 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 112 K C 0.575 177.135 176.600 -0.066 0.000 1.033 112 K CA -0.185 56.034 56.287 -0.112 0.000 1.138 112 K CB 0.481 32.933 32.500 -0.081 0.000 0.860 112 K HN 0.195 nan 8.250 nan 0.000 0.490 113 H N 1.089 120.150 119.070 -0.015 0.000 2.426 113 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 113 H C -0.746 174.562 175.328 -0.033 0.000 1.107 113 H CA 1.031 57.066 56.048 -0.022 0.000 1.298 113 H CB -0.842 28.908 29.762 -0.020 0.000 1.377 113 H HN 0.344 nan 8.280 nan 0.000 0.519 114 P HA -0.022 nan 4.420 nan 0.000 0.220 114 P C 0.833 178.137 177.300 0.007 0.000 1.154 114 P CA 0.920 64.038 63.100 0.030 0.000 0.830 114 P CB 0.363 32.076 31.700 0.022 0.000 0.803 115 D N 0.083 120.486 120.400 0.004 0.000 2.348 115 D HA 0.054 4.694 4.640 -0.000 0.000 0.216 115 D C 1.015 177.313 176.300 -0.004 0.000 0.970 115 D CA 0.621 54.618 54.000 -0.004 0.000 0.889 115 D CB 0.252 41.047 40.800 -0.009 0.000 0.912 115 D HN 0.282 nan 8.370 nan 0.000 0.524 116 L N 0.460 121.685 121.223 0.003 0.000 2.344 116 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 116 L C 1.525 178.385 176.870 -0.017 0.000 1.035 116 L CA -0.678 54.165 54.840 0.004 0.000 0.807 116 L CB 1.978 44.051 42.059 0.023 0.000 1.237 116 L HN -0.267 nan 8.230 nan 0.000 0.442 117 L N 0.246 121.459 121.223 -0.017 0.000 2.307 117 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 117 L C 1.432 178.252 176.870 -0.083 0.000 1.099 117 L CA 0.059 54.868 54.840 -0.051 0.000 0.816 117 L CB -0.199 41.856 42.059 -0.008 0.000 0.952 117 L HN 0.787 nan 8.230 nan 0.000 0.455 118 S N -1.032 114.672 115.700 0.006 0.000 2.563 118 S HA -0.079 4.391 4.470 -0.000 0.000 0.269 118 S C 0.521 175.124 174.600 0.004 0.000 1.364 118 S CA 0.117 58.372 58.200 0.091 0.000 1.010 118 S CB 0.226 63.488 63.200 0.102 0.000 0.877 118 S HN 0.118 nan 8.310 nan 0.000 0.549 119 Y N -0.101 120.202 120.300 0.005 0.000 2.422 119 Y HA 0.299 4.849 4.550 -0.000 0.000 0.291 119 Y C 0.933 176.821 175.900 -0.019 0.000 1.144 119 Y CA -0.034 58.060 58.100 -0.009 0.000 1.208 119 Y CB -0.100 38.355 38.460 -0.010 0.000 1.195 119 Y HN 0.556 nan 8.280 nan 0.000 0.535 120 D N 0.391 120.895 120.400 0.174 0.000 2.277 120 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 120 D C 1.208 177.554 176.300 0.077 0.000 1.032 120 D CA -0.249 53.803 54.000 0.086 0.000 0.947 120 D CB 1.973 42.813 40.800 0.067 0.000 1.159 120 D HN 0.033 nan 8.370 nan 0.000 0.460 121 L N 0.365 121.626 121.223 0.064 0.000 2.201 121 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 121 L C 2.269 179.186 176.870 0.078 0.000 1.105 121 L CA 0.907 55.808 54.840 0.103 0.000 0.775 121 L CB -0.794 41.330 42.059 0.108 0.000 0.913 121 L HN 0.383 nan 8.230 nan 0.000 0.440 122 T N 0.144 114.732 114.554 0.057 0.000 2.570 122 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 122 T C 1.741 176.468 174.700 0.044 0.000 1.071 122 T CA 1.884 64.010 62.100 0.042 0.000 1.172 122 T CB -0.344 68.543 68.868 0.033 0.000 0.864 122 T HN 0.380 nan 8.240 nan 0.000 0.421 123 N N 1.536 120.269 118.700 0.055 0.000 2.120 123 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 123 N C 2.253 177.796 175.510 0.055 0.000 1.024 123 N CA 1.269 54.352 53.050 0.056 0.000 0.852 123 N CB -0.560 37.973 38.487 0.077 0.000 1.003 123 N HN 0.431 nan 8.380 nan 0.000 0.424 124 A N 1.385 124.247 122.820 0.070 0.000 1.948 124 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 124 A C 2.430 180.037 177.584 0.038 0.000 1.177 124 A CA 2.084 54.161 52.037 0.067 0.000 0.636 124 A CB -0.736 18.333 19.000 0.115 0.000 0.815 124 A HN 0.366 nan 8.150 nan 0.000 0.449 125 A N -0.068 122.773 122.820 0.036 0.000 1.841 125 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 125 A C 2.048 179.638 177.584 0.011 0.000 1.195 125 A CA 1.751 53.799 52.037 0.018 0.000 0.611 125 A CB -0.545 18.466 19.000 0.018 0.000 0.835 125 A HN 0.543 nan 8.150 nan 0.000 0.443 126 K N 0.004 120.414 120.400 0.016 0.000 2.173 126 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 126 K C 1.866 178.472 176.600 0.011 0.000 1.046 126 K CA 1.864 58.158 56.287 0.013 0.000 0.929 126 K CB -0.254 32.256 32.500 0.018 0.000 0.720 126 K HN 0.681 nan 8.250 nan 0.000 0.453 127 E N 0.315 120.523 120.200 0.014 0.000 2.047 127 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 127 E C 2.124 178.725 176.600 0.002 0.000 0.987 127 E CA 1.289 57.695 56.400 0.011 0.000 0.799 127 E CB 0.011 29.720 29.700 0.015 0.000 0.752 127 E HN 0.065 nan 8.360 nan 0.000 0.449 128 V N 1.208 121.121 119.914 -0.002 0.000 2.323 128 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 128 V C 2.018 178.103 176.094 -0.013 0.000 1.041 128 V CA 1.062 63.355 62.300 -0.011 0.000 1.025 128 V CB -0.225 31.588 31.823 -0.018 0.000 0.656 128 V HN 0.091 nan 8.190 nan 0.000 0.451 129 V N 1.401 121.308 119.914 -0.012 0.000 3.535 129 V HA 0.073 4.193 4.120 -0.000 0.000 0.276 129 V C 1.789 177.875 176.094 -0.013 0.000 1.227 129 V CA 1.511 63.801 62.300 -0.017 0.000 1.209 129 V CB -1.205 30.610 31.823 -0.013 0.000 0.969 129 V HN 0.579 nan 8.190 nan 0.000 0.469 130 G N -0.647 108.148 108.800 -0.009 0.000 2.707 130 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.198 130 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.198 130 G C 1.297 176.194 174.900 -0.004 0.000 1.065 130 G CA 0.658 45.756 45.100 -0.003 0.000 0.763 130 G HN 0.432 nan 8.290 nan 0.000 0.625 131 T N 0.597 115.147 114.554 -0.007 0.000 3.088 131 T HA -0.008 4.342 4.350 -0.000 0.000 0.259 131 T C 2.172 176.865 174.700 -0.012 0.000 1.122 131 T CA 0.779 62.875 62.100 -0.007 0.000 1.095 131 T CB -0.155 68.709 68.868 -0.007 0.000 0.930 131 T HN 0.335 nan 8.240 nan 0.000 0.508 132 C N 1.455 120.741 119.300 -0.023 0.000 2.739 132 C HA 0.009 4.469 4.460 -0.000 0.000 0.285 132 C C 2.881 177.847 174.990 -0.040 0.000 1.301 132 C CA 0.416 59.410 59.018 -0.040 0.000 1.700 132 C CB -1.226 26.479 27.740 -0.059 0.000 2.147 132 C HN 0.431 nan 8.230 nan 0.000 0.510 133 T N 1.926 116.456 114.554 -0.040 0.000 2.969 133 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 133 T C 1.371 176.101 174.700 0.050 0.000 1.127 133 T CA 1.623 63.716 62.100 -0.012 0.000 1.102 133 T CB -0.474 68.394 68.868 0.001 0.000 0.855 133 T HN 0.729 nan 8.240 nan 0.000 0.536 134 S N 0.129 115.844 115.700 0.026 0.000 2.583 134 S HA 0.413 4.883 4.470 -0.000 0.000 0.239 134 S C 0.912 175.528 174.600 0.027 0.000 0.966 134 S CA -0.434 57.785 58.200 0.031 0.000 0.973 134 S CB -0.233 62.977 63.200 0.017 0.000 0.794 134 S HN 0.464 nan 8.310 nan 0.000 0.463 135 L N -0.535 120.706 121.223 0.030 0.000 3.689 135 L HA 0.421 4.761 4.340 -0.000 0.000 0.344 135 L C 1.120 178.009 176.870 0.031 0.000 1.221 135 L CA 0.092 54.943 54.840 0.017 0.000 1.171 135 L CB 0.373 42.428 42.059 -0.007 0.000 1.540 135 L HN 0.459 nan 8.230 nan 0.000 0.631 136 G N 1.431 110.286 108.800 0.093 0.000 2.141 136 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.195 136 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.195 136 G C -0.134 174.740 174.900 -0.043 0.000 1.012 136 G CA -0.056 45.174 45.100 0.216 0.000 0.696 136 G HN 0.045 nan 8.290 nan 0.000 0.508 137 V N 2.356 122.179 119.914 -0.152 0.000 2.240 137 V HA 0.376 4.496 4.120 -0.000 0.000 0.265 137 V C 1.148 177.024 176.094 -0.363 0.000 1.073 137 V CA 0.127 62.286 62.300 -0.234 0.000 0.857 137 V CB 0.359 32.100 31.823 -0.137 0.000 1.114 137 V HN 0.406 nan 8.190 nan 0.000 0.469 138 T N 5.019 119.214 114.554 -0.597 0.000 2.748 138 T HA 0.513 4.863 4.350 -0.000 0.000 0.304 138 T C 0.077 174.591 174.700 -0.309 0.000 1.041 138 T CA 0.255 61.969 62.100 -0.643 0.000 1.033 138 T CB 0.932 69.327 68.868 -0.788 0.000 0.995 138 T HN 0.352 nan 8.240 nan 0.000 0.536 139 I N 0.466 120.898 120.570 -0.230 0.000 2.892 139 I HA 0.542 4.712 4.170 -0.000 0.000 0.306 139 I C -0.169 175.893 176.117 -0.092 0.000 1.078 139 I CA -0.931 60.291 61.300 -0.129 0.000 1.032 139 I CB 2.460 40.403 38.000 -0.096 0.000 1.229 139 I HN 0.679 nan 8.210 nan 0.000 0.435 140 E N 0.000 120.165 120.200 -0.058 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 140 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 140 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440