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 1oco_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -2.128 113.571 115.700 -0.000 0.000 3.211 2 S HA 0.944 5.414 4.470 0.000 0.000 0.320 2 S C -1.249 173.350 174.600 -0.002 0.000 1.225 2 S CA 0.856 59.056 58.200 -0.000 0.000 1.044 2 S CB 0.878 64.078 63.200 0.000 0.000 1.410 2 S HN 2.715 nan 8.310 nan 0.000 0.640 3 A N -0.204 122.615 122.820 -0.002 0.000 2.590 3 A HA 0.847 5.167 4.320 0.000 0.000 0.296 3 A C -1.228 176.354 177.584 -0.004 0.000 1.050 3 A CA 0.048 52.082 52.037 -0.005 0.000 0.697 3 A CB 0.584 19.581 19.000 -0.005 0.000 1.277 3 A HN 2.143 nan 8.150 nan 0.000 0.411 4 A N 1.534 124.351 122.820 -0.006 0.000 2.104 4 A HA 0.550 4.870 4.320 0.000 0.000 0.294 4 A C -1.022 176.558 177.584 -0.006 0.000 0.988 4 A CA -0.112 51.922 52.037 -0.004 0.000 0.992 4 A CB -0.107 18.893 19.000 -0.001 0.000 1.198 4 A HN 1.455 nan 8.150 nan 0.000 0.345 5 K N 2.615 123.010 120.400 -0.008 0.000 2.533 5 K HA 0.611 4.931 4.320 0.000 0.000 0.207 5 K C 0.936 177.539 176.600 0.004 0.000 1.052 5 K CA -0.165 56.116 56.287 -0.010 0.000 1.030 5 K CB 0.965 33.449 32.500 -0.028 0.000 1.522 5 K HN 2.042 nan 8.250 nan 0.000 0.543 6 G N 2.191 110.996 108.800 0.008 0.000 2.627 6 G HA2 -0.392 3.568 3.960 0.000 0.000 0.312 6 G HA3 -0.392 3.568 3.960 0.000 0.000 0.312 6 G C -0.452 174.466 174.900 0.029 0.000 1.299 6 G CA 0.846 45.956 45.100 0.016 0.000 0.989 6 G HN 0.684 nan 8.290 nan 0.000 0.547 7 D N -2.320 118.109 120.400 0.049 0.000 2.654 7 D HA 0.555 5.195 4.640 0.000 0.000 0.255 7 D C -0.221 176.186 176.300 0.178 0.000 1.101 7 D CA -0.036 54.020 54.000 0.093 0.000 1.116 7 D CB 0.619 41.479 40.800 0.100 0.000 1.348 7 D HN 0.892 nan 8.370 nan 0.000 0.609 8 H N -1.304 117.745 119.070 -0.035 0.000 3.286 8 H HA 0.064 4.620 4.556 0.000 0.000 0.358 8 H C -0.151 175.099 175.328 -0.130 0.000 1.143 8 H CA 0.760 56.770 56.048 -0.063 0.000 1.147 8 H CB -1.030 28.717 29.762 -0.026 0.000 1.568 8 H HN 0.481 nan 8.280 nan 0.000 0.401 9 G N 0.926 109.574 108.800 -0.252 0.000 4.867 9 G HA2 0.571 4.531 3.960 0.000 0.000 0.258 9 G HA3 0.571 4.531 3.960 0.000 0.000 0.258 9 G C 0.237 174.883 174.900 -0.422 0.000 0.999 9 G CA 0.258 45.143 45.100 -0.358 0.000 0.797 9 G HN 0.826 nan 8.290 nan 0.000 0.505 10 G N 0.141 108.636 108.800 -0.509 0.000 2.702 10 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 10 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 10 G C -0.111 174.676 174.900 -0.187 0.000 1.463 10 G CA 0.470 45.441 45.100 -0.214 0.000 0.890 10 G HN 1.574 nan 8.290 nan 0.000 0.534 11 T N -2.067 112.624 114.554 0.229 0.000 0.571 11 T HA 0.350 4.700 4.350 0.000 0.000 0.770 11 T C 0.720 175.475 174.700 0.090 0.000 0.992 11 T CA 1.024 63.246 62.100 0.204 0.000 4.058 11 T CB -1.109 67.815 68.868 0.093 0.000 2.292 11 T HN 2.944 nan 8.240 nan 0.000 0.395 12 G N 1.921 110.850 108.800 0.216 0.000 2.873 12 G HA2 0.572 4.532 3.960 0.000 0.000 0.507 12 G HA3 0.572 4.532 3.960 0.000 0.000 0.507 12 G C 0.494 175.542 174.900 0.246 0.000 1.440 12 G CA 0.374 45.565 45.100 0.151 0.000 1.016 12 G HN 1.921 nan 8.290 nan 0.000 0.615 13 A N 2.245 125.178 122.820 0.189 0.000 1.978 13 A HA -0.066 4.254 4.320 0.000 0.000 0.220 13 A C 2.306 179.997 177.584 0.178 0.000 1.170 13 A CA 2.421 54.575 52.037 0.195 0.000 0.636 13 A CB -0.230 18.837 19.000 0.112 0.000 0.810 13 A HN 1.151 nan 8.150 nan 0.000 0.448 14 R N -0.801 119.768 120.500 0.116 0.000 2.075 14 R HA -0.090 4.250 4.340 0.000 0.000 0.232 14 R C 2.098 178.445 176.300 0.078 0.000 1.126 14 R CA 2.133 58.282 56.100 0.080 0.000 0.963 14 R CB -0.790 29.523 30.300 0.022 0.000 0.858 14 R HN 0.405 nan 8.270 nan 0.000 0.435 15 T N -0.406 114.167 114.554 0.031 0.000 2.746 15 T HA -0.154 4.196 4.350 0.000 0.000 0.267 15 T C 1.085 175.707 174.700 -0.130 0.000 1.039 15 T CA 1.674 63.738 62.100 -0.060 0.000 1.142 15 T CB -0.293 68.426 68.868 -0.249 0.000 0.866 15 T HN 0.442 nan 8.240 nan 0.000 0.444 16 W N 1.491 122.825 121.300 0.056 0.000 2.467 16 W HA 0.112 4.772 4.660 0.000 0.000 0.275 16 W C 2.597 179.117 176.519 0.002 0.000 1.239 16 W CA -0.029 57.327 57.345 0.019 0.000 1.266 16 W CB -0.081 29.369 29.460 -0.017 0.000 1.112 16 W HN 0.034 nan 8.180 nan 0.000 0.576 17 R N -0.059 120.559 120.500 0.197 0.000 2.153 17 R HA -0.122 4.218 4.340 0.000 0.000 0.218 17 R C 1.839 178.245 176.300 0.176 0.000 1.072 17 R CA 0.977 57.139 56.100 0.104 0.000 0.990 17 R CB -0.951 29.447 30.300 0.164 0.000 0.889 17 R HN 0.202 nan 8.270 nan 0.000 0.452 18 F N 1.666 121.632 119.950 0.027 0.000 2.084 18 F HA -0.042 4.485 4.527 0.000 0.000 0.296 18 F C 2.006 177.804 175.800 -0.002 0.000 1.111 18 F CA 1.185 59.206 58.000 0.036 0.000 1.224 18 F CB -0.508 38.488 39.000 -0.007 0.000 0.991 18 F HN -0.078 nan 8.300 nan 0.000 0.471 19 L N -0.772 120.420 121.223 -0.051 0.000 2.083 19 L HA -0.216 4.124 4.340 0.000 0.000 0.209 19 L C 2.262 179.068 176.870 -0.106 0.000 1.083 19 L CA 1.609 56.347 54.840 -0.170 0.000 0.752 19 L CB -1.233 40.711 42.059 -0.191 0.000 0.899 19 L HN 0.128 nan 8.230 nan 0.000 0.433 20 T N -0.057 114.441 114.554 -0.094 0.000 2.652 20 T HA -0.160 4.190 4.350 0.000 0.000 0.267 20 T C 1.497 176.075 174.700 -0.203 0.000 1.039 20 T CA 1.619 63.597 62.100 -0.203 0.000 1.153 20 T CB -0.280 68.352 68.868 -0.393 0.000 0.863 20 T HN 0.118 nan 8.240 nan 0.000 0.428 21 F N 0.728 120.684 119.950 0.009 0.000 2.615 21 F HA 0.330 4.857 4.527 0.000 0.000 0.297 21 F C 2.415 178.172 175.800 -0.072 0.000 1.124 21 F CA -0.035 57.959 58.000 -0.009 0.000 1.451 21 F CB -0.577 38.440 39.000 0.028 0.000 1.103 21 F HN 0.232 nan 8.300 nan 0.000 0.569 22 G N -1.351 107.439 108.800 -0.017 0.000 2.833 22 G HA2 0.167 4.127 3.960 0.000 0.000 0.210 22 G HA3 0.167 4.127 3.960 0.000 0.000 0.210 22 G C 1.159 175.962 174.900 -0.161 0.000 1.139 22 G CA 0.502 45.500 45.100 -0.170 0.000 0.771 22 G HN 0.279 nan 8.290 nan 0.000 0.535 23 L N -0.434 120.712 121.223 -0.128 0.000 2.920 23 L HA 0.661 5.001 4.340 0.000 0.000 0.168 23 L C 2.690 179.532 176.870 -0.047 0.000 1.141 23 L CA 1.372 56.155 54.840 -0.095 0.000 0.859 23 L CB -0.700 41.292 42.059 -0.112 0.000 1.398 23 L HN 0.027 nan 8.230 nan 0.000 0.517 24 A N 0.861 123.657 122.820 -0.040 0.000 1.852 24 A HA -0.227 4.093 4.320 0.000 0.000 0.217 24 A C 2.186 179.769 177.584 -0.001 0.000 1.215 24 A CA 2.737 54.764 52.037 -0.017 0.000 0.641 24 A CB -1.400 17.589 19.000 -0.018 0.000 0.838 24 A HN 0.513 nan 8.150 nan 0.000 0.450 25 L N -0.684 120.549 121.223 0.017 0.000 2.042 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C -0.332 176.561 176.870 0.038 0.000 1.076 25 L CA 1.667 56.538 54.840 0.052 0.000 0.749 25 L CB -1.708 40.428 42.059 0.129 0.000 0.893 25 L HN 0.262 nan 8.230 nan 0.000 0.432 26 P HA -0.125 nan 4.420 nan 0.000 0.218 26 P C 1.813 179.108 177.300 -0.008 0.000 1.148 26 P CA 1.268 64.370 63.100 0.004 0.000 0.822 26 P CB 0.136 31.829 31.700 -0.011 0.000 0.784 27 S N -0.811 114.883 115.700 -0.009 0.000 2.348 27 S HA -0.118 4.352 4.470 0.000 0.000 0.221 27 S C 1.953 176.548 174.600 -0.008 0.000 1.033 27 S CA 1.336 59.528 58.200 -0.013 0.000 1.010 27 S CB -1.206 61.987 63.200 -0.011 0.000 0.891 27 S HN -0.049 nan 8.310 nan 0.000 0.442 28 V N 2.090 122.006 119.914 0.003 0.000 2.469 28 V HA -0.235 3.885 4.120 0.000 0.000 0.251 28 V C 2.522 178.622 176.094 0.011 0.000 1.064 28 V CA 1.705 64.012 62.300 0.011 0.000 1.066 28 V CB -1.240 30.596 31.823 0.023 0.000 0.667 28 V HN 0.537 nan 8.190 nan 0.000 0.461 29 A N -0.304 122.519 122.820 0.005 0.000 1.897 29 A HA -0.071 4.249 4.320 0.000 0.000 0.215 29 A C 2.210 179.769 177.584 -0.041 0.000 1.181 29 A CA 1.474 53.507 52.037 -0.007 0.000 0.620 29 A CB -0.389 18.605 19.000 -0.010 0.000 0.821 29 A HN 0.479 nan 8.150 nan 0.000 0.443 30 L N -0.776 120.421 121.223 -0.044 0.000 1.961 30 L HA -0.255 4.085 4.340 0.000 0.000 0.210 30 L C 2.790 179.620 176.870 -0.067 0.000 1.072 30 L CA 1.585 56.386 54.840 -0.065 0.000 0.749 30 L CB -0.961 41.068 42.059 -0.051 0.000 0.889 30 L HN 0.460 nan 8.230 nan 0.000 0.432 31 C N -0.521 118.754 119.300 -0.042 0.000 2.403 31 C HA -0.210 4.250 4.460 0.000 0.000 0.277 31 C C 2.982 177.954 174.990 -0.030 0.000 1.248 31 C CA 1.518 60.514 59.018 -0.037 0.000 1.762 31 C CB -0.996 26.734 27.740 -0.017 0.000 2.014 31 C HN 0.543 nan 8.230 nan 0.000 0.486 32 T N 0.667 115.219 114.554 -0.004 0.000 2.833 32 T HA -0.146 4.204 4.350 0.000 0.000 0.269 32 T C 1.637 176.359 174.700 0.037 0.000 1.054 32 T CA 1.276 63.407 62.100 0.051 0.000 1.135 32 T CB -0.272 68.648 68.868 0.087 0.000 0.869 32 T HN 0.485 nan 8.240 nan 0.000 0.466 33 L N 1.808 122.970 121.223 -0.103 0.000 2.027 33 L HA -0.008 4.332 4.340 0.000 0.000 0.206 33 L C 2.205 178.936 176.870 -0.233 0.000 1.074 33 L CA 1.900 56.567 54.840 -0.287 0.000 0.745 33 L CB -0.655 41.225 42.059 -0.297 0.000 0.898 33 L HN 0.258 nan 8.230 nan 0.000 0.433 34 N N -1.141 117.440 118.700 -0.198 0.000 2.069 34 N HA -0.234 4.506 4.740 0.000 0.000 0.191 34 N C 1.715 177.024 175.510 -0.336 0.000 1.031 34 N CA 2.052 54.917 53.050 -0.309 0.000 0.852 34 N CB -0.283 38.069 38.487 -0.225 0.000 1.018 34 N HN 0.368 nan 8.380 nan 0.000 0.423 35 S N -1.017 114.609 115.700 -0.123 0.000 2.399 35 S HA -0.101 4.369 4.470 0.000 0.000 0.231 35 S C 1.260 175.921 174.600 0.102 0.000 1.022 35 S CA 0.975 59.162 58.200 -0.021 0.000 0.983 35 S CB -0.516 62.705 63.200 0.035 0.000 0.803 35 S HN 0.679 nan 8.310 nan 0.000 0.480 36 W N 1.417 122.668 121.300 -0.082 0.000 2.770 36 W HA 0.279 4.939 4.660 0.000 0.000 0.256 36 W C 1.040 177.545 176.519 -0.024 0.000 1.291 36 W CA -0.114 57.206 57.345 -0.041 0.000 1.396 36 W CB -0.617 28.823 29.460 -0.033 0.000 1.114 36 W HN 0.173 nan 8.180 nan 0.000 0.637 37 L N 0.493 121.797 121.223 0.135 0.000 2.209 37 L HA 0.007 4.347 4.340 0.000 0.000 0.207 37 L C 1.200 178.277 176.870 0.346 0.000 1.094 37 L CA 1.467 56.396 54.840 0.148 0.000 0.790 37 L CB -1.107 40.954 42.059 0.005 0.000 0.932 37 L HN -0.103 nan 8.230 nan 0.000 0.447 38 H N -1.981 117.148 119.070 0.099 0.000 2.524 38 H HA 0.306 4.862 4.556 0.000 0.000 0.297 38 H C 1.412 176.794 175.328 0.091 0.000 1.115 38 H CA -0.001 56.094 56.048 0.079 0.000 1.027 38 H CB -0.549 29.247 29.762 0.057 0.000 1.591 38 H HN 0.158 nan 8.280 nan 0.000 0.543 39 S N -0.792 115.033 115.700 0.208 0.000 2.851 39 S HA 0.061 4.531 4.470 0.000 0.000 0.227 39 S C 1.356 176.032 174.600 0.127 0.000 0.958 39 S CA -0.210 58.074 58.200 0.139 0.000 0.990 39 S CB -0.609 62.650 63.200 0.099 0.000 0.790 39 S HN 0.449 nan 8.310 nan 0.000 0.509 40 G N 1.563 110.452 108.800 0.147 0.000 2.272 40 G HA2 0.034 3.994 3.960 0.000 0.000 0.274 40 G HA3 0.034 3.994 3.960 0.000 0.000 0.274 40 G C -0.292 174.709 174.900 0.168 0.000 1.136 40 G CA -0.213 44.965 45.100 0.131 0.000 1.098 40 G HN 0.702 nan 8.290 nan 0.000 0.425 41 H N 2.772 121.863 119.070 0.036 0.000 3.026 41 H HA 0.098 4.654 4.556 0.000 0.000 0.289 41 H C 0.973 176.314 175.328 0.022 0.000 1.022 41 H CA -0.921 55.142 56.048 0.025 0.000 1.477 41 H CB 0.633 30.403 29.762 0.014 0.000 1.510 41 H HN 0.616 nan 8.280 nan 0.000 0.535 42 R N 2.905 123.381 120.500 -0.040 0.000 2.734 42 R HA 0.040 4.380 4.340 0.000 0.000 0.266 42 R C -0.229 175.987 176.300 -0.141 0.000 1.044 42 R CA -0.476 55.584 56.100 -0.066 0.000 1.128 42 R CB 0.238 30.516 30.300 -0.036 0.000 1.010 42 R HN 0.510 nan 8.270 nan 0.000 0.461 43 E N 1.439 121.594 120.200 -0.074 0.000 2.354 43 E HA 0.050 4.400 4.350 0.000 0.000 0.269 43 E C -0.401 176.148 176.600 -0.084 0.000 1.036 43 E CA -0.480 55.872 56.400 -0.081 0.000 0.876 43 E CB 0.640 30.315 29.700 -0.041 0.000 1.009 43 E HN 0.586 nan 8.360 nan 0.000 0.416 44 R N 5.265 125.692 120.500 -0.122 0.000 2.480 44 R HA 0.129 4.469 4.340 0.000 0.000 0.303 44 R C -1.857 174.440 176.300 -0.004 0.000 0.985 44 R CA -1.119 54.923 56.100 -0.097 0.000 1.051 44 R CB -0.414 29.715 30.300 -0.284 0.000 0.935 44 R HN 0.295 nan 8.270 nan 0.000 0.410 45 P HA -0.044 nan 4.420 nan 0.000 0.265 45 P C -0.346 177.105 177.300 0.251 0.000 1.187 45 P CA -0.025 63.168 63.100 0.155 0.000 0.766 45 P CB 0.575 32.368 31.700 0.155 0.000 0.820 46 A N 3.477 126.405 122.820 0.180 0.000 2.531 46 A HA 0.100 4.420 4.320 0.000 0.000 0.236 46 A C -0.169 177.585 177.584 0.282 0.000 1.062 46 A CA -0.124 52.041 52.037 0.213 0.000 0.760 46 A CB -0.647 18.426 19.000 0.120 0.000 0.995 46 A HN 0.573 nan 8.150 nan 0.000 0.501 47 F N 4.065 124.142 119.950 0.211 0.000 2.404 47 F HA 0.557 5.084 4.527 0.000 0.000 0.358 47 F C -0.110 175.677 175.800 -0.022 0.000 1.120 47 F CA -0.814 57.235 58.000 0.083 0.000 1.144 47 F CB 0.508 39.535 39.000 0.045 0.000 1.133 47 F HN 0.544 nan 8.300 nan 0.000 0.495 48 I N 8.725 128.856 120.570 -0.731 0.000 2.465 48 I HA 0.493 4.663 4.170 0.000 0.000 0.291 48 I C -2.330 173.111 176.117 -1.127 0.000 1.014 48 I CA -2.819 58.018 61.300 -0.771 0.000 1.093 48 I CB 2.432 40.048 38.000 -0.641 0.000 1.267 48 I HN 0.413 nan 8.210 nan 0.000 0.431 49 P HA 0.051 nan 4.420 nan 0.000 0.238 49 P C -1.093 175.833 177.300 -0.624 0.000 1.729 49 P CA 0.229 62.937 63.100 -0.654 0.000 1.055 49 P CB -0.682 30.847 31.700 -0.285 0.000 1.980 50 Y N 1.058 121.040 120.300 -0.531 0.000 2.497 50 Y HA -0.007 4.543 4.550 0.000 0.000 0.334 50 Y C 2.310 177.885 175.900 -0.542 0.000 1.199 50 Y CA 0.300 58.129 58.100 -0.452 0.000 1.425 50 Y CB 0.321 38.489 38.460 -0.488 0.000 1.291 50 Y HN 0.320 nan 8.280 nan 0.000 0.562 51 H N 1.542 120.669 119.070 0.096 0.000 2.502 51 H HA -0.072 4.484 4.556 0.000 0.000 0.283 51 H C 1.426 176.781 175.328 0.045 0.000 1.015 51 H CA 1.352 57.433 56.048 0.055 0.000 1.298 51 H CB 0.180 29.992 29.762 0.084 0.000 1.411 51 H HN 0.761 nan 8.280 nan 0.000 0.556 52 H N -0.915 118.216 119.070 0.101 0.000 2.524 52 H HA 0.276 4.832 4.556 0.000 0.000 0.280 52 H C 0.357 175.695 175.328 0.018 0.000 1.018 52 H CA -0.011 56.063 56.048 0.044 0.000 1.165 52 H CB -0.049 29.716 29.762 0.004 0.000 1.411 52 H HN 0.145 nan 8.280 nan 0.000 0.569 53 L N -0.188 120.869 121.223 -0.275 0.000 2.230 53 L HA 0.392 4.732 4.340 0.000 0.000 0.255 53 L C 0.485 177.314 176.870 -0.068 0.000 1.039 53 L CA -1.584 53.148 54.840 -0.180 0.000 0.846 53 L CB 1.321 43.212 42.059 -0.280 0.000 1.419 53 L HN -0.096 nan 8.230 nan 0.000 0.435 54 R N 0.366 120.864 120.500 -0.004 0.000 3.610 54 R HA -0.147 4.193 4.340 0.000 0.000 0.274 54 R C -0.332 175.991 176.300 0.038 0.000 1.123 54 R CA 0.360 56.487 56.100 0.045 0.000 0.747 54 R CB -2.297 28.029 30.300 0.043 0.000 1.149 54 R HN 0.334 nan 8.270 nan 0.000 0.471 55 I N 0.123 120.717 120.570 0.039 0.000 2.880 55 I HA -0.091 4.079 4.170 0.000 0.000 0.296 55 I C 0.939 177.040 176.117 -0.027 0.000 1.220 55 I CA 0.975 62.286 61.300 0.019 0.000 1.435 55 I CB 0.231 38.251 38.000 0.034 0.000 1.339 55 I HN 0.185 nan 8.210 nan 0.000 0.583 56 R N 2.628 123.085 120.500 -0.071 0.000 3.130 56 R HA 0.159 4.499 4.340 0.000 0.000 0.261 56 R C 0.346 176.562 176.300 -0.139 0.000 1.683 56 R CA 0.001 56.002 56.100 -0.166 0.000 1.095 56 R CB 0.693 30.902 30.300 -0.150 0.000 1.421 56 R HN 0.820 nan 8.270 nan 0.000 0.454 57 T N -1.256 113.207 114.554 -0.153 0.000 3.001 57 T HA 0.274 4.624 4.350 0.000 0.000 0.251 57 T C 0.426 175.044 174.700 -0.136 0.000 1.040 57 T CA -0.051 61.984 62.100 -0.110 0.000 0.985 57 T CB 0.300 69.125 68.868 -0.072 0.000 1.011 57 T HN 0.300 nan 8.240 nan 0.000 0.509 58 K N 1.898 122.169 120.400 -0.215 0.000 2.575 58 K HA 0.415 4.735 4.320 0.000 0.000 0.255 58 K C -3.106 173.278 176.600 -0.361 0.000 0.953 58 K CA -1.555 54.602 56.287 -0.217 0.000 0.840 58 K CB 1.825 34.233 32.500 -0.154 0.000 1.303 58 K HN -0.101 nan 8.250 nan 0.000 0.438 59 P HA 0.026 nan 4.420 nan 0.000 0.266 59 P C -0.587 176.463 177.300 -0.415 0.000 1.195 59 P CA 0.026 62.908 63.100 -0.362 0.000 0.768 59 P CB 0.196 31.773 31.700 -0.206 0.000 0.838 60 F N 0.541 120.248 119.950 -0.404 0.000 2.506 60 F HA -0.001 4.526 4.527 0.000 0.000 0.351 60 F C 2.083 177.498 175.800 -0.641 0.000 1.136 60 F CA 0.321 57.870 58.000 -0.752 0.000 1.298 60 F CB -0.022 38.139 39.000 -1.397 0.000 1.145 60 F HN 0.253 nan 8.300 nan 0.000 0.593 61 S N 3.211 118.792 115.700 -0.198 0.000 2.954 61 S HA 0.088 4.558 4.470 0.000 0.000 0.234 61 S C -1.033 173.770 174.600 0.339 0.000 0.978 61 S CA -0.187 58.096 58.200 0.138 0.000 1.045 61 S CB -1.105 62.290 63.200 0.325 0.000 0.807 61 S HN 0.513 nan 8.310 nan 0.000 0.508 62 W N -2.547 118.858 121.300 0.176 0.000 3.419 62 W HA 0.615 5.275 4.660 0.000 0.000 0.298 62 W C 0.137 176.714 176.519 0.097 0.000 1.260 62 W CA -0.490 56.924 57.345 0.116 0.000 1.199 62 W CB -0.034 29.493 29.460 0.111 0.000 1.349 62 W HN 0.227 nan 8.180 nan 0.000 0.557 63 G N 2.358 111.290 108.800 0.220 0.000 2.566 63 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 63 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 63 G C 0.514 175.446 174.900 0.053 0.000 1.225 63 G CA 1.035 46.215 45.100 0.132 0.000 0.966 63 G HN 1.430 nan 8.290 nan 0.000 0.560 64 D N 1.686 122.127 120.400 0.069 0.000 2.338 64 D HA 0.292 4.932 4.640 0.000 0.000 0.239 64 D C 1.803 178.081 176.300 -0.036 0.000 1.095 64 D CA 1.182 55.200 54.000 0.030 0.000 0.888 64 D CB -0.800 40.038 40.800 0.064 0.000 0.899 64 D HN 2.241 nan 8.370 nan 0.000 0.525 65 G N 1.180 109.928 108.800 -0.086 0.000 2.187 65 G HA2 -0.395 3.565 3.960 0.000 0.000 0.261 65 G HA3 -0.395 3.565 3.960 0.000 0.000 0.261 65 G C 0.781 175.622 174.900 -0.098 0.000 1.000 65 G CA 0.668 45.676 45.100 -0.153 0.000 0.718 65 G HN 0.558 nan 8.290 nan 0.000 0.519 66 N N -0.836 117.824 118.700 -0.065 0.000 2.143 66 N HA 0.157 4.897 4.740 0.000 0.000 0.222 66 N C -0.011 175.397 175.510 -0.169 0.000 1.264 66 N CA -0.096 52.886 53.050 -0.114 0.000 0.897 66 N CB 0.522 38.866 38.487 -0.238 0.000 1.092 66 N HN 0.552 nan 8.380 nan 0.000 0.516 67 H N -0.498 118.576 119.070 0.005 0.000 2.539 67 H HA 0.268 4.824 4.556 0.000 0.000 0.332 67 H C -0.195 175.108 175.328 -0.041 0.000 1.031 67 H CA -0.532 55.447 56.048 -0.115 0.000 1.206 67 H CB 1.541 31.165 29.762 -0.229 0.000 1.446 67 H HN -0.078 nan 8.280 nan 0.000 0.496 68 T N 2.156 116.774 114.554 0.107 0.000 2.856 68 T HA -0.071 4.279 4.350 0.000 0.000 0.306 68 T C 1.418 176.318 174.700 0.333 0.000 1.062 68 T CA -0.078 62.022 62.100 0.000 0.000 1.083 68 T CB 0.293 69.237 68.868 0.128 0.000 0.984 68 T HN 0.485 nan 8.240 nan 0.000 0.542 69 F N 2.426 122.491 119.950 0.192 0.000 2.063 69 F HA 0.008 4.535 4.527 0.000 0.000 0.298 69 F C 1.176 176.940 175.800 -0.060 0.000 1.109 69 F CA 1.682 59.671 58.000 -0.018 0.000 1.212 69 F CB -0.144 38.760 39.000 -0.161 0.000 0.973 69 F HN 0.604 nan 8.300 nan 0.000 0.480 70 F N -0.725 119.337 119.950 0.187 0.000 2.883 70 F HA 0.169 4.696 4.527 0.000 0.000 0.312 70 F C -0.018 175.844 175.800 0.104 0.000 1.246 70 F CA -0.599 57.458 58.000 0.095 0.000 1.238 70 F CB -1.076 37.989 39.000 0.108 0.000 1.195 70 F HN -0.143 nan 8.300 nan 0.000 0.526 71 H N 1.488 120.644 119.070 0.144 0.000 3.091 71 H HA 0.083 4.639 4.556 0.000 0.000 0.289 71 H C 0.002 175.392 175.328 0.102 0.000 0.995 71 H CA 0.237 56.369 56.048 0.140 0.000 1.461 71 H CB 0.246 30.087 29.762 0.133 0.000 1.510 71 H HN 0.178 nan 8.280 nan 0.000 0.546 72 N N 6.588 125.099 118.700 -0.314 0.000 2.558 72 N HA 0.216 4.956 4.740 0.000 0.000 0.242 72 N C -2.176 173.119 175.510 -0.358 0.000 0.979 72 N CA -2.607 50.314 53.050 -0.216 0.000 0.931 72 N CB 1.492 39.959 38.487 -0.034 0.000 1.122 72 N HN 0.372 nan 8.380 nan 0.000 0.508 73 P HA -0.192 nan 4.420 nan 0.000 0.217 73 P C 1.131 178.453 177.300 0.037 0.000 1.148 73 P CA 1.100 64.144 63.100 -0.094 0.000 0.834 73 P CB 0.309 32.031 31.700 0.036 0.000 0.783 74 R N 0.235 120.735 120.500 -0.000 0.000 2.148 74 R HA -0.046 4.294 4.340 0.000 0.000 0.223 74 R C 1.342 177.652 176.300 0.016 0.000 1.088 74 R CA 1.682 57.777 56.100 -0.007 0.000 0.985 74 R CB -0.057 30.237 30.300 -0.010 0.000 0.880 74 R HN 0.222 nan 8.270 nan 0.000 0.451 75 V N -3.740 116.232 119.914 0.096 0.000 3.451 75 V HA 0.332 4.452 4.120 0.000 0.000 0.288 75 V C -0.490 175.784 176.094 0.300 0.000 1.502 75 V CA -0.368 62.045 62.300 0.188 0.000 1.026 75 V CB 0.145 32.007 31.823 0.066 0.000 0.840 75 V HN 0.073 nan 8.190 nan 0.000 0.437 76 N N 3.822 122.644 118.700 0.203 0.000 2.558 76 N HA 0.485 5.225 4.740 0.000 0.000 0.242 76 N C -2.966 172.596 175.510 0.085 0.000 0.979 76 N CA -1.313 51.806 53.050 0.116 0.000 0.931 76 N CB 1.957 40.467 38.487 0.040 0.000 1.122 76 N HN 0.341 nan 8.380 nan 0.000 0.508 77 P HA 0.111 nan 4.420 nan 0.000 0.279 77 P C -0.380 176.884 177.300 -0.060 0.000 1.239 77 P CA -0.518 62.327 63.100 -0.425 0.000 0.789 77 P CB 1.219 32.448 31.700 -0.785 0.000 0.933 78 L N 5.819 126.997 121.223 -0.075 0.000 2.470 78 L HA 0.162 4.502 4.340 0.000 0.000 0.243 78 L C -1.016 175.842 176.870 -0.020 0.000 1.227 78 L CA -1.578 53.231 54.840 -0.052 0.000 0.824 78 L CB -1.104 40.874 42.059 -0.134 0.000 1.175 78 L HN 0.310 nan 8.230 nan 0.000 0.503 79 P HA -0.149 nan 4.420 nan 0.000 0.216 79 P C 1.225 178.599 177.300 0.123 0.000 1.153 79 P CA 1.871 65.011 63.100 0.066 0.000 0.858 79 P CB -0.001 31.703 31.700 0.008 0.000 0.789 80 T N -5.065 109.480 114.554 -0.016 0.000 3.085 80 T HA 0.369 4.719 4.350 0.000 0.000 0.263 80 T C 0.917 175.420 174.700 -0.328 0.000 1.127 80 T CA 0.436 62.501 62.100 -0.058 0.000 1.103 80 T CB -0.490 68.330 68.868 -0.080 0.000 0.921 80 T HN 0.297 nan 8.240 nan 0.000 0.510 81 G N -0.256 108.068 108.800 -0.793 0.000 2.351 81 G HA2 0.210 4.170 3.960 0.000 0.000 0.353 81 G HA3 0.210 4.170 3.960 0.000 0.000 0.353 81 G C -1.348 173.058 174.900 -0.823 0.000 1.358 81 G CA -1.223 42.880 45.100 -1.663 0.000 0.995 81 G HN 0.194 nan 8.290 nan 0.000 0.611 82 Y N 1.362 121.304 120.300 -0.598 0.000 2.811 82 Y HA 0.078 4.628 4.550 0.000 0.000 0.334 82 Y C 2.259 178.098 175.900 -0.101 0.000 1.247 82 Y CA 1.010 58.986 58.100 -0.206 0.000 1.526 82 Y CB 0.589 38.982 38.460 -0.112 0.000 1.284 82 Y HN 0.640 nan 8.280 nan 0.000 0.586 83 E N 1.721 122.046 120.200 0.209 0.000 2.108 83 E HA -0.259 4.091 4.350 0.000 0.000 0.203 83 E C 0.748 177.414 176.600 0.110 0.000 1.022 83 E CA 1.844 58.354 56.400 0.182 0.000 0.823 83 E CB 0.117 29.977 29.700 0.267 0.000 0.744 83 E HN 0.538 nan 8.360 nan 0.000 0.456 84 K N 0.000 120.460 120.400 0.101 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.316 56.287 0.048 0.000 0.838 84 K CB 0.000 32.524 32.500 0.040 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543