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 1qvf_1_U DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.524 174.700 -0.293 0.000 1.109 1 T CA 0.000 61.944 62.100 -0.260 0.000 1.349 1 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 2 V N 2.107 121.963 119.914 -0.096 0.000 2.794 2 V HA 0.125 4.245 4.120 0.000 0.000 0.260 2 V C 1.141 177.241 176.094 0.010 0.000 1.103 2 V CA 1.750 64.049 62.300 -0.003 0.000 1.125 2 V CB -0.792 31.033 31.823 0.004 0.000 0.702 2 V HN 0.531 nan 8.190 nan 0.000 0.494 3 L N 0.243 121.413 121.223 -0.090 0.000 2.377 3 L HA 0.566 4.906 4.340 0.000 0.000 0.270 3 L C -0.428 176.370 176.870 -0.119 0.000 0.991 3 L CA -0.597 54.224 54.840 -0.031 0.000 0.851 3 L CB 0.939 42.984 42.059 -0.022 0.000 1.218 3 L HN 0.191 nan 8.230 nan 0.000 0.420 4 H N 2.134 121.204 119.070 -0.000 0.000 2.508 4 H HA 0.346 4.902 4.556 -0.000 0.000 0.358 4 H C 1.214 176.542 175.328 -0.000 0.000 1.212 4 H CA -0.267 55.781 56.048 -0.000 0.000 1.356 4 H CB 1.187 30.949 29.762 -0.000 0.000 1.525 4 H HN 0.371 nan 8.280 nan 0.000 0.578 5 V N 0.841 120.828 119.914 0.121 0.000 2.343 5 V HA -0.270 3.850 4.120 0.000 0.000 0.247 5 V C 2.037 178.168 176.094 0.061 0.000 1.051 5 V CA 1.832 64.171 62.300 0.065 0.000 1.036 5 V CB -0.542 31.310 31.823 0.048 0.000 0.654 5 V HN 0.722 nan 8.190 nan 0.000 0.451 6 Q N -0.034 119.809 119.800 0.072 0.000 2.061 6 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 6 Q C 2.280 178.301 176.000 0.036 0.000 0.984 6 Q CA 2.021 57.848 55.803 0.040 0.000 0.846 6 Q CB -0.284 28.466 28.738 0.021 0.000 0.902 6 Q HN 0.735 nan 8.270 nan 0.000 0.421 7 E N 0.493 120.725 120.200 0.054 0.000 2.160 7 E HA -0.185 4.165 4.350 0.000 0.000 0.195 7 E C 1.933 178.554 176.600 0.035 0.000 0.991 7 E CA 0.932 57.358 56.400 0.045 0.000 0.810 7 E CB -0.198 29.544 29.700 0.069 0.000 0.742 7 E HN 0.435 nan 8.360 nan 0.000 0.466 8 I N 0.548 121.140 120.570 0.036 0.000 2.439 8 I HA -0.174 3.996 4.170 0.000 0.000 0.251 8 I C 2.376 178.503 176.117 0.017 0.000 1.139 8 I CA 0.850 62.164 61.300 0.023 0.000 1.438 8 I CB -0.119 37.892 38.000 0.020 0.000 1.085 8 I HN -0.026 nan 8.210 nan 0.000 0.427 9 R N 0.483 120.994 120.500 0.019 0.000 2.193 9 R HA -0.068 4.272 4.340 0.000 0.000 0.213 9 R C 1.074 177.381 176.300 0.011 0.000 1.055 9 R CA 0.726 56.834 56.100 0.013 0.000 0.995 9 R CB -0.012 30.296 30.300 0.014 0.000 0.893 9 R HN 0.254 nan 8.270 nan 0.000 0.459 10 D N -0.061 120.346 120.400 0.012 0.000 2.349 10 D HA 0.027 4.667 4.640 0.000 0.000 0.224 10 D C 0.351 176.656 176.300 0.009 0.000 1.029 10 D CA 0.674 54.679 54.000 0.009 0.000 0.879 10 D CB 0.272 41.078 40.800 0.009 0.000 0.906 10 D HN 0.187 nan 8.370 nan 0.000 0.528 11 M N -0.401 119.205 119.600 0.010 0.000 2.359 11 M HA 0.155 4.635 4.480 0.000 0.000 0.322 11 M C 0.702 177.005 176.300 0.006 0.000 1.166 11 M CA -0.199 55.106 55.300 0.008 0.000 1.067 11 M CB 1.794 34.400 32.600 0.009 0.000 1.523 11 M HN -0.286 nan 8.290 nan 0.000 0.467 12 T N 0.550 115.107 114.554 0.005 0.000 2.922 12 T HA 0.263 4.613 4.350 0.000 0.000 0.285 12 T C -1.906 172.796 174.700 0.004 0.000 1.005 12 T CA -1.957 60.146 62.100 0.004 0.000 1.061 12 T CB 1.022 69.892 68.868 0.003 0.000 1.007 12 T HN 0.346 nan 8.240 nan 0.000 0.502 13 P HA -0.133 nan 4.420 nan 0.000 0.218 13 P C 1.009 178.311 177.300 0.003 0.000 1.152 13 P CA 1.405 64.507 63.100 0.003 0.000 0.857 13 P CB 0.038 31.740 31.700 0.002 0.000 0.787 14 A N -0.665 122.156 122.820 0.003 0.000 2.014 14 A HA -0.161 4.159 4.320 0.000 0.000 0.218 14 A C 2.037 179.623 177.584 0.003 0.000 1.163 14 A CA 1.279 53.318 52.037 0.002 0.000 0.652 14 A CB -0.839 18.163 19.000 0.002 0.000 0.808 14 A HN 0.203 nan 8.150 nan 0.000 0.449 15 E N -0.434 119.768 120.200 0.004 0.000 2.216 15 E HA -0.088 4.262 4.350 0.000 0.000 0.192 15 E C 2.210 178.813 176.600 0.005 0.000 0.988 15 E CA 0.539 56.941 56.400 0.004 0.000 0.834 15 E CB -0.068 29.635 29.700 0.005 0.000 0.772 15 E HN 0.535 nan 8.360 nan 0.000 0.479 16 R N 1.037 121.539 120.500 0.004 0.000 2.066 16 R HA -0.093 4.247 4.340 0.000 0.000 0.232 16 R C 2.163 178.464 176.300 0.003 0.000 1.131 16 R CA 1.196 57.298 56.100 0.004 0.000 0.955 16 R CB -0.110 30.193 30.300 0.004 0.000 0.851 16 R HN 0.189 nan 8.270 nan 0.000 0.432 17 E N 0.574 120.775 120.200 0.002 0.000 2.110 17 E HA -0.171 4.179 4.350 0.000 0.000 0.193 17 E C 2.020 178.621 176.600 0.002 0.000 0.988 17 E CA 1.176 57.577 56.400 0.002 0.000 0.804 17 E CB -0.086 29.615 29.700 0.002 0.000 0.745 17 E HN 0.357 nan 8.360 nan 0.000 0.458 18 A N 1.363 124.184 122.820 0.002 0.000 1.930 18 A HA -0.194 4.126 4.320 0.000 0.000 0.217 18 A C 2.058 179.644 177.584 0.002 0.000 1.175 18 A CA 1.518 53.556 52.037 0.002 0.000 0.627 18 A CB -0.244 18.757 19.000 0.003 0.000 0.815 18 A HN 0.107 nan 8.150 nan 0.000 0.443 19 E N -0.303 119.898 120.200 0.003 0.000 2.107 19 E HA -0.108 4.242 4.350 0.000 0.000 0.191 19 E C 1.730 178.331 176.600 0.001 0.000 0.982 19 E CA 0.889 57.291 56.400 0.003 0.000 0.809 19 E CB -0.374 29.328 29.700 0.004 0.000 0.756 19 E HN 0.367 nan 8.360 nan 0.000 0.459 20 L N 1.144 122.367 121.223 0.001 0.000 1.976 20 L HA -0.156 4.184 4.340 0.000 0.000 0.209 20 L C 1.608 178.478 176.870 -0.001 0.000 1.071 20 L CA 2.229 57.069 54.840 -0.000 0.000 0.746 20 L CB -0.797 41.262 42.059 -0.000 0.000 0.890 20 L HN 0.125 nan 8.230 nan 0.000 0.432 21 D N -0.489 119.911 120.400 -0.000 0.000 2.265 21 D HA -0.190 4.450 4.640 0.000 0.000 0.208 21 D C 1.633 177.933 176.300 -0.000 0.000 0.977 21 D CA 1.192 55.192 54.000 -0.000 0.000 0.871 21 D CB -0.017 40.783 40.800 0.000 0.000 0.925 21 D HN 0.516 nan 8.370 nan 0.000 0.485 22 D N 0.227 120.627 120.400 0.000 0.000 2.120 22 D HA -0.024 4.617 4.640 0.000 0.000 0.202 22 D C 2.474 178.773 176.300 -0.001 0.000 0.972 22 D CA 0.243 54.243 54.000 0.000 0.000 0.837 22 D CB 0.076 40.877 40.800 0.001 0.000 0.989 22 D HN 0.222 nan 8.370 nan 0.000 0.469 23 L N 0.966 122.188 121.223 -0.002 0.000 2.046 23 L HA -0.170 4.170 4.340 0.000 0.000 0.208 23 L C 2.501 179.369 176.870 -0.003 0.000 1.077 23 L CA 1.133 55.972 54.840 -0.003 0.000 0.747 23 L CB -0.290 41.766 42.059 -0.005 0.000 0.896 23 L HN -0.050 nan 8.230 nan 0.000 0.432 24 K N -0.548 119.850 120.400 -0.003 0.000 2.074 24 K HA -0.188 4.132 4.320 0.000 0.000 0.209 24 K C 2.067 178.666 176.600 -0.002 0.000 1.048 24 K CA 2.005 58.291 56.287 -0.003 0.000 0.926 24 K CB -0.349 32.150 32.500 -0.002 0.000 0.713 24 K HN 0.307 nan 8.250 nan 0.000 0.444 25 T N 0.773 115.326 114.554 -0.002 0.000 2.777 25 T HA -0.152 4.198 4.350 0.000 0.000 0.266 25 T C 1.735 176.434 174.700 -0.002 0.000 1.040 25 T CA 1.194 63.293 62.100 -0.001 0.000 1.141 25 T CB -0.072 68.795 68.868 -0.001 0.000 0.868 25 T HN 0.356 nan 8.240 nan 0.000 0.444 26 E N 0.268 120.467 120.200 -0.002 0.000 2.077 26 E HA -0.133 4.217 4.350 0.000 0.000 0.193 26 E C 2.119 178.717 176.600 -0.003 0.000 0.989 26 E CA 0.759 57.158 56.400 -0.002 0.000 0.800 26 E CB -0.127 29.571 29.700 -0.003 0.000 0.746 26 E HN 0.221 nan 8.360 nan 0.000 0.452 27 L N 0.890 122.111 121.223 -0.003 0.000 1.970 27 L HA -0.183 4.157 4.340 0.000 0.000 0.212 27 L C 2.383 179.251 176.870 -0.003 0.000 1.071 27 L CA 1.571 56.409 54.840 -0.004 0.000 0.751 27 L CB -0.920 41.137 42.059 -0.004 0.000 0.889 27 L HN 0.274 nan 8.230 nan 0.000 0.432 28 L N 0.161 121.383 121.223 -0.003 0.000 2.089 28 L HA -0.274 4.066 4.340 0.000 0.000 0.213 28 L C 2.164 179.033 176.870 -0.002 0.000 1.079 28 L CA 1.923 56.761 54.840 -0.002 0.000 0.758 28 L CB -0.921 41.137 42.059 -0.002 0.000 0.891 28 L HN 0.450 nan 8.230 nan 0.000 0.433 29 N N -0.584 118.115 118.700 -0.002 0.000 2.409 29 N HA -0.018 4.722 4.740 0.000 0.000 0.179 29 N C 1.736 177.245 175.510 -0.002 0.000 1.032 29 N CA 1.089 54.138 53.050 -0.001 0.000 0.898 29 N CB -0.151 38.335 38.487 -0.001 0.000 0.971 29 N HN 0.521 nan 8.380 nan 0.000 0.441 30 A N 1.615 124.433 122.820 -0.002 0.000 1.897 30 A HA -0.028 4.292 4.320 0.000 0.000 0.215 30 A C 2.231 179.813 177.584 -0.002 0.000 1.181 30 A CA 0.782 52.818 52.037 -0.002 0.000 0.620 30 A CB -0.293 18.705 19.000 -0.003 0.000 0.821 30 A HN 0.154 nan 8.150 nan 0.000 0.443 31 R N -0.341 120.158 120.500 -0.002 0.000 2.120 31 R HA -0.048 4.292 4.340 0.000 0.000 0.234 31 R C 2.344 178.643 176.300 -0.002 0.000 1.123 31 R CA 1.075 57.174 56.100 -0.002 0.000 0.975 31 R CB -0.377 29.921 30.300 -0.002 0.000 0.866 31 R HN 0.517 nan 8.270 nan 0.000 0.446 32 A N 0.530 123.349 122.820 -0.002 0.000 1.897 32 A HA -0.069 4.251 4.320 0.000 0.000 0.215 32 A C 2.292 179.875 177.584 -0.001 0.000 1.181 32 A CA 1.028 53.064 52.037 -0.001 0.000 0.620 32 A CB -0.371 18.628 19.000 -0.001 0.000 0.821 32 A HN 0.101 nan 8.150 nan 0.000 0.443 33 V N 0.082 119.996 119.914 -0.001 0.000 2.407 33 V HA -0.295 3.825 4.120 0.000 0.000 0.248 33 V C 2.685 178.779 176.094 -0.001 0.000 1.055 33 V CA 2.304 64.603 62.300 -0.001 0.000 1.049 33 V CB -0.699 31.123 31.823 -0.001 0.000 0.662 33 V HN 0.767 nan 8.190 nan 0.000 0.455 34 Q N -0.125 119.674 119.800 -0.002 0.000 2.083 34 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 34 Q C 2.228 178.227 176.000 -0.001 0.000 0.969 34 Q CA 1.577 57.379 55.803 -0.002 0.000 0.838 34 Q CB -0.268 28.469 28.738 -0.002 0.000 0.900 34 Q HN 0.611 nan 8.270 nan 0.000 0.436 35 A N 0.283 123.102 122.820 -0.001 0.000 2.125 35 A HA -0.002 4.318 4.320 0.000 0.000 0.219 35 A C 1.824 179.408 177.584 -0.001 0.000 1.156 35 A CA 1.365 53.402 52.037 -0.001 0.000 0.671 35 A CB -0.422 18.577 19.000 -0.001 0.000 0.794 35 A HN 0.452 nan 8.150 nan 0.000 0.459 36 A N -1.483 121.336 122.820 -0.001 0.000 2.415 36 A HA 0.461 4.781 4.320 0.000 0.000 0.248 36 A C 1.577 179.161 177.584 -0.001 0.000 1.299 36 A CA 0.829 52.866 52.037 -0.001 0.000 0.899 36 A CB -1.108 17.892 19.000 -0.001 0.000 0.997 36 A HN 1.732 nan 8.150 nan 0.000 0.506 37 G N -0.652 108.147 108.800 -0.001 0.000 2.212 37 G HA2 -0.135 3.825 3.960 0.000 0.000 0.267 37 G HA3 -0.135 3.825 3.960 0.000 0.000 0.267 37 G C 0.742 175.641 174.900 -0.001 0.000 1.002 37 G CA 0.373 45.472 45.100 -0.001 0.000 0.729 37 G HN 1.482 nan 8.290 nan 0.000 0.517 38 G N -0.705 108.094 108.800 -0.001 0.000 2.313 38 G HA2 0.577 4.537 3.960 0.000 0.000 0.250 38 G HA3 0.577 4.537 3.960 0.000 0.000 0.250 38 G C 1.047 175.946 174.900 -0.001 0.000 1.281 38 G CA 0.511 45.610 45.100 -0.001 0.000 0.917 38 G HN 1.333 nan 8.290 nan 0.000 0.501 39 A N 4.659 127.479 122.820 -0.001 0.000 2.132 39 A HA 0.215 4.535 4.320 0.000 0.000 0.213 39 A C 0.235 177.819 177.584 -0.001 0.000 1.154 39 A CA 0.390 52.426 52.037 -0.001 0.000 0.753 39 A CB -0.284 18.715 19.000 -0.001 0.000 0.826 39 A HN 0.566 nan 8.150 nan 0.000 0.469 40 P HA -0.041 nan 4.420 nan 0.000 0.274 40 P C -0.200 177.099 177.300 -0.001 0.000 1.370 40 P CA 0.252 63.352 63.100 -0.001 0.000 0.760 40 P CB -0.565 31.134 31.700 -0.001 0.000 1.308 41 E N 0.993 121.192 120.200 -0.001 0.000 2.416 41 E HA 0.170 4.520 4.350 0.000 0.000 0.254 41 E C 0.480 177.079 176.600 -0.002 0.000 1.241 41 E CA -0.056 56.343 56.400 -0.002 0.000 0.969 41 E CB 0.191 29.890 29.700 -0.002 0.000 0.999 41 E HN 0.095 nan 8.360 nan 0.000 0.481 42 N N 0.574 119.272 118.700 -0.002 0.000 2.658 42 N HA 0.086 4.826 4.740 0.000 0.000 0.238 42 N C -2.414 173.094 175.510 -0.004 0.000 1.495 42 N CA -0.479 52.570 53.050 -0.003 0.000 0.883 42 N CB 0.982 39.468 38.487 -0.002 0.000 1.463 42 N HN 0.196 nan 8.380 nan 0.000 0.531 43 P HA -0.253 nan 4.420 nan 0.000 0.232 43 P C 1.523 178.820 177.300 -0.006 0.000 1.150 43 P CA 1.913 65.011 63.100 -0.004 0.000 0.911 43 P CB 0.113 31.811 31.700 -0.004 0.000 0.776 44 G N -1.531 107.266 108.800 -0.006 0.000 2.479 44 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 44 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 44 G C 1.645 176.539 174.900 -0.011 0.000 1.115 44 G CA 0.578 45.673 45.100 -0.008 0.000 0.757 44 G HN 0.299 nan 8.290 nan 0.000 0.560 45 R N -0.673 119.822 120.500 -0.009 0.000 2.087 45 R HA 0.259 4.599 4.340 0.000 0.000 0.216 45 R C 2.418 178.712 176.300 -0.010 0.000 1.114 45 R CA 0.370 56.463 56.100 -0.011 0.000 1.002 45 R CB -0.330 29.965 30.300 -0.008 0.000 0.903 45 R HN 0.411 nan 8.270 nan 0.000 0.445 46 I N 1.680 122.246 120.570 -0.008 0.000 2.530 46 I HA -0.297 3.873 4.170 0.000 0.000 0.257 46 I C 2.196 178.307 176.117 -0.009 0.000 1.179 46 I CA 1.452 62.747 61.300 -0.008 0.000 1.440 46 I CB 0.045 38.041 38.000 -0.006 0.000 1.087 46 I HN 0.078 nan 8.210 nan 0.000 0.440 47 K N 0.206 120.600 120.400 -0.010 0.000 2.166 47 K HA -0.105 4.215 4.320 0.000 0.000 0.201 47 K C 1.871 178.461 176.600 -0.015 0.000 1.052 47 K CA 0.650 56.931 56.287 -0.012 0.000 0.969 47 K CB 0.070 32.564 32.500 -0.011 0.000 0.761 47 K HN 0.202 nan 8.250 nan 0.000 0.459 48 E N 1.301 121.490 120.200 -0.018 0.000 2.106 48 E HA -0.130 4.220 4.350 0.000 0.000 0.192 48 E C 2.061 178.647 176.600 -0.023 0.000 0.984 48 E CA 0.727 57.112 56.400 -0.025 0.000 0.806 48 E CB -0.145 29.538 29.700 -0.029 0.000 0.750 48 E HN 0.339 nan 8.360 nan 0.000 0.458 49 L N 0.462 121.675 121.223 -0.017 0.000 2.127 49 L HA -0.201 4.139 4.340 0.000 0.000 0.211 49 L C 2.584 179.446 176.870 -0.013 0.000 1.089 49 L CA 1.197 56.029 54.840 -0.014 0.000 0.757 49 L CB -0.184 41.869 42.059 -0.010 0.000 0.899 49 L HN 0.070 nan 8.230 nan 0.000 0.434 50 R N -0.258 120.234 120.500 -0.013 0.000 2.062 50 R HA -0.120 4.220 4.340 0.000 0.000 0.229 50 R C 2.309 178.601 176.300 -0.014 0.000 1.128 50 R CA 1.071 57.164 56.100 -0.011 0.000 0.960 50 R CB -0.187 30.107 30.300 -0.010 0.000 0.855 50 R HN 0.292 nan 8.270 nan 0.000 0.432 51 K N 0.556 120.946 120.400 -0.018 0.000 2.057 51 K HA -0.080 4.240 4.320 0.000 0.000 0.207 51 K C 2.201 178.787 176.600 -0.023 0.000 1.049 51 K CA 1.325 57.600 56.287 -0.021 0.000 0.931 51 K CB -0.156 32.329 32.500 -0.026 0.000 0.714 51 K HN 0.137 nan 8.250 nan 0.000 0.440 52 A N 1.648 124.452 122.820 -0.026 0.000 1.883 52 A HA -0.172 4.148 4.320 0.000 0.000 0.217 52 A C 2.104 179.679 177.584 -0.016 0.000 1.186 52 A CA 1.386 53.408 52.037 -0.026 0.000 0.624 52 A CB -0.640 18.345 19.000 -0.026 0.000 0.822 52 A HN 0.192 nan 8.150 nan 0.000 0.444 53 I N -0.371 120.192 120.570 -0.013 0.000 2.286 53 I HA -0.284 3.886 4.170 0.000 0.000 0.248 53 I C 2.941 179.054 176.117 -0.008 0.000 1.115 53 I CA 0.968 62.263 61.300 -0.009 0.000 1.392 53 I CB -0.386 37.610 38.000 -0.007 0.000 1.065 53 I HN 0.389 nan 8.210 nan 0.000 0.418 54 A N 1.154 123.969 122.820 -0.009 0.000 1.855 54 A HA -0.186 4.134 4.320 0.000 0.000 0.215 54 A C 2.415 179.995 177.584 -0.007 0.000 1.191 54 A CA 1.331 53.364 52.037 -0.008 0.000 0.613 54 A CB -0.558 18.437 19.000 -0.009 0.000 0.829 54 A HN 0.285 nan 8.150 nan 0.000 0.442 55 R N -0.361 120.133 120.500 -0.010 0.000 2.094 55 R HA -0.148 4.192 4.340 0.000 0.000 0.239 55 R C 2.072 178.370 176.300 -0.003 0.000 1.137 55 R CA 1.797 57.892 56.100 -0.007 0.000 0.943 55 R CB -0.740 29.553 30.300 -0.012 0.000 0.850 55 R HN 0.578 nan 8.270 nan 0.000 0.433 56 I N 1.189 121.757 120.570 -0.004 0.000 2.151 56 I HA -0.332 3.838 4.170 0.000 0.000 0.243 56 I C 2.338 178.455 176.117 -0.000 0.000 1.080 56 I CA 1.614 62.914 61.300 -0.001 0.000 1.339 56 I CB -0.364 37.636 38.000 -0.001 0.000 1.039 56 I HN 0.202 nan 8.210 nan 0.000 0.409 57 K N 0.157 120.556 120.400 -0.002 0.000 2.097 57 K HA -0.141 4.179 4.320 0.000 0.000 0.206 57 K C 2.103 178.703 176.600 -0.000 0.000 1.049 57 K CA 1.874 58.160 56.287 -0.001 0.000 0.933 57 K CB -0.303 32.196 32.500 -0.002 0.000 0.717 57 K HN 0.349 nan 8.250 nan 0.000 0.442 58 T N 1.848 116.401 114.554 -0.001 0.000 2.746 58 T HA -0.094 4.256 4.350 0.000 0.000 0.267 58 T C 1.831 176.531 174.700 0.001 0.000 1.039 58 T CA 1.004 63.104 62.100 0.000 0.000 1.142 58 T CB -0.058 68.809 68.868 -0.000 0.000 0.866 58 T HN 0.069 nan 8.240 nan 0.000 0.444 59 I N 1.592 122.163 120.570 0.002 0.000 2.252 59 I HA -0.108 4.062 4.170 0.000 0.000 0.245 59 I C 2.541 178.660 176.117 0.003 0.000 1.102 59 I CA 1.242 62.545 61.300 0.004 0.000 1.385 59 I CB -1.398 36.606 38.000 0.006 0.000 1.064 59 I HN 0.377 nan 8.210 nan 0.000 0.414 60 Q N 0.720 120.521 119.800 0.003 0.000 2.152 60 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 60 Q C 2.316 178.317 176.000 0.002 0.000 0.985 60 Q CA 1.794 57.599 55.803 0.002 0.000 0.863 60 Q CB -0.432 28.307 28.738 0.002 0.000 0.904 60 Q HN 0.640 nan 8.270 nan 0.000 0.422 61 G N 0.974 109.775 108.800 0.002 0.000 2.394 61 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 61 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 61 G C 1.099 176.000 174.900 0.002 0.000 1.165 61 G CA 0.514 45.615 45.100 0.001 0.000 0.784 61 G HN 0.320 nan 8.290 nan 0.000 0.535 62 E N 0.614 120.815 120.200 0.002 0.000 2.051 62 E HA -0.117 4.233 4.350 0.000 0.000 0.192 62 E C 2.360 178.961 176.600 0.003 0.000 0.991 62 E CA 1.039 57.441 56.400 0.003 0.000 0.799 62 E CB -0.073 29.629 29.700 0.003 0.000 0.748 62 E HN 0.340 nan 8.360 nan 0.000 0.449 63 E N -0.411 119.791 120.200 0.003 0.000 2.208 63 E HA -0.070 4.280 4.350 0.000 0.000 0.193 63 E C 1.397 177.998 176.600 0.002 0.000 0.988 63 E CA 0.944 57.346 56.400 0.003 0.000 0.828 63 E CB 0.193 29.895 29.700 0.004 0.000 0.763 63 E HN 0.440 nan 8.360 nan 0.000 0.478 64 G N 1.488 110.290 108.800 0.002 0.000 2.134 64 G HA2 -0.182 3.778 3.960 0.000 0.000 0.209 64 G HA3 -0.182 3.778 3.960 0.000 0.000 0.209 64 G C -0.430 174.471 174.900 0.002 0.000 0.993 64 G CA 0.071 45.172 45.100 0.002 0.000 0.669 64 G HN 0.303 nan 8.290 nan 0.000 0.519 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000