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 1s72_1_V 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 -0.294 0.000 1.109 1 T CA 0.000 61.947 62.100 -0.255 0.000 1.349 1 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 2 V N 2.119 121.973 119.914 -0.100 0.000 2.764 2 V HA 0.114 4.234 4.120 0.000 0.000 0.261 2 V C 1.156 177.253 176.094 0.005 0.000 1.108 2 V CA 1.788 64.082 62.300 -0.009 0.000 1.129 2 V CB -0.837 30.987 31.823 0.002 0.000 0.701 2 V HN 0.537 nan 8.190 nan 0.000 0.495 3 L N 0.284 121.450 121.223 -0.096 0.000 2.388 3 L HA 0.568 4.908 4.340 0.000 0.000 0.267 3 L C -0.445 176.355 176.870 -0.118 0.000 0.995 3 L CA -0.621 54.199 54.840 -0.034 0.000 0.864 3 L CB 0.928 42.973 42.059 -0.023 0.000 1.216 3 L HN 0.194 nan 8.230 nan 0.000 0.430 4 H N 2.149 121.219 119.070 -0.000 0.000 2.508 4 H HA 0.347 4.903 4.556 -0.000 0.000 0.358 4 H C 1.228 176.556 175.328 -0.000 0.000 1.212 4 H CA -0.283 55.765 56.048 -0.000 0.000 1.356 4 H CB 1.199 30.961 29.762 -0.000 0.000 1.525 4 H HN 0.365 nan 8.280 nan 0.000 0.578 5 V N 0.902 120.888 119.914 0.120 0.000 2.332 5 V HA -0.281 3.839 4.120 0.000 0.000 0.248 5 V C 2.043 178.173 176.094 0.060 0.000 1.055 5 V CA 1.863 64.202 62.300 0.065 0.000 1.038 5 V CB -0.541 31.311 31.823 0.048 0.000 0.651 5 V HN 0.731 nan 8.190 nan 0.000 0.450 6 Q N -0.100 119.743 119.800 0.071 0.000 2.061 6 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 6 Q C 2.267 178.289 176.000 0.036 0.000 0.984 6 Q CA 2.006 57.833 55.803 0.039 0.000 0.846 6 Q CB -0.276 28.474 28.738 0.020 0.000 0.902 6 Q HN 0.739 nan 8.270 nan 0.000 0.421 7 E N 0.457 120.690 120.200 0.054 0.000 2.153 7 E HA -0.169 4.181 4.350 0.000 0.000 0.194 7 E C 1.934 178.554 176.600 0.035 0.000 0.988 7 E CA 0.866 57.293 56.400 0.045 0.000 0.811 7 E CB -0.159 29.582 29.700 0.069 0.000 0.746 7 E HN 0.433 nan 8.360 nan 0.000 0.466 8 I N 0.631 121.223 120.570 0.036 0.000 2.353 8 I HA -0.174 3.996 4.170 0.000 0.000 0.248 8 I C 2.388 178.515 176.117 0.017 0.000 1.119 8 I CA 0.847 62.161 61.300 0.023 0.000 1.417 8 I CB -0.132 37.880 38.000 0.020 0.000 1.078 8 I HN -0.024 nan 8.210 nan 0.000 0.421 9 R N 0.522 121.033 120.500 0.019 0.000 2.193 9 R HA -0.080 4.260 4.340 0.000 0.000 0.213 9 R C 1.058 177.365 176.300 0.011 0.000 1.055 9 R CA 0.789 56.897 56.100 0.013 0.000 0.995 9 R CB -0.071 30.237 30.300 0.013 0.000 0.893 9 R HN 0.256 nan 8.270 nan 0.000 0.459 10 D N 0.053 120.460 120.400 0.012 0.000 2.336 10 D HA 0.029 4.669 4.640 0.000 0.000 0.229 10 D C 0.270 176.575 176.300 0.009 0.000 1.061 10 D CA 0.689 54.695 54.000 0.009 0.000 0.875 10 D CB 0.240 41.045 40.800 0.008 0.000 0.904 10 D HN 0.188 nan 8.370 nan 0.000 0.525 11 M N -0.431 119.174 119.600 0.010 0.000 2.444 11 M HA 0.153 4.633 4.480 0.000 0.000 0.319 11 M C 0.703 177.006 176.300 0.006 0.000 1.183 11 M CA -0.264 55.041 55.300 0.008 0.000 1.032 11 M CB 1.938 34.544 32.600 0.009 0.000 1.569 11 M HN -0.285 nan 8.290 nan 0.000 0.468 12 T N 0.795 115.352 114.554 0.005 0.000 2.899 12 T HA 0.245 4.595 4.350 0.000 0.000 0.284 12 T C -1.881 172.822 174.700 0.004 0.000 1.004 12 T CA -1.853 60.250 62.100 0.004 0.000 1.043 12 T CB 0.942 69.812 68.868 0.003 0.000 1.013 12 T HN 0.358 nan 8.240 nan 0.000 0.518 13 P HA -0.111 nan 4.420 nan 0.000 0.217 13 P C 1.020 178.321 177.300 0.003 0.000 1.151 13 P CA 1.416 64.518 63.100 0.003 0.000 0.849 13 P CB 0.013 31.715 31.700 0.002 0.000 0.787 14 A N -0.643 122.178 122.820 0.003 0.000 2.014 14 A HA -0.159 4.161 4.320 0.000 0.000 0.218 14 A C 2.026 179.612 177.584 0.003 0.000 1.163 14 A CA 1.276 53.315 52.037 0.002 0.000 0.652 14 A CB -0.855 18.147 19.000 0.002 0.000 0.808 14 A HN 0.200 nan 8.150 nan 0.000 0.449 15 E N -0.440 119.762 120.200 0.004 0.000 2.216 15 E HA -0.086 4.264 4.350 0.000 0.000 0.192 15 E C 2.198 178.801 176.600 0.005 0.000 0.988 15 E CA 0.546 56.949 56.400 0.004 0.000 0.834 15 E CB -0.064 29.639 29.700 0.005 0.000 0.772 15 E HN 0.535 nan 8.360 nan 0.000 0.479 16 R N 0.996 121.499 120.500 0.004 0.000 2.075 16 R HA -0.090 4.250 4.340 0.000 0.000 0.232 16 R C 2.141 178.443 176.300 0.003 0.000 1.126 16 R CA 1.171 57.274 56.100 0.004 0.000 0.963 16 R CB -0.080 30.223 30.300 0.004 0.000 0.858 16 R HN 0.189 nan 8.270 nan 0.000 0.435 17 E N 0.560 120.761 120.200 0.002 0.000 2.077 17 E HA -0.161 4.189 4.350 0.000 0.000 0.193 17 E C 2.046 178.647 176.600 0.002 0.000 0.989 17 E CA 1.148 57.549 56.400 0.002 0.000 0.800 17 E CB -0.086 29.615 29.700 0.002 0.000 0.746 17 E HN 0.350 nan 8.360 nan 0.000 0.452 18 A N 1.415 124.236 122.820 0.002 0.000 1.930 18 A HA -0.210 4.110 4.320 0.000 0.000 0.217 18 A C 2.066 179.651 177.584 0.002 0.000 1.175 18 A CA 1.608 53.646 52.037 0.002 0.000 0.627 18 A CB -0.297 18.704 19.000 0.003 0.000 0.815 18 A HN 0.119 nan 8.150 nan 0.000 0.443 19 E N -0.338 119.864 120.200 0.003 0.000 2.107 19 E HA -0.120 4.230 4.350 0.000 0.000 0.191 19 E C 1.727 178.328 176.600 0.001 0.000 0.982 19 E CA 0.931 57.332 56.400 0.003 0.000 0.809 19 E CB -0.364 29.339 29.700 0.004 0.000 0.756 19 E HN 0.377 nan 8.360 nan 0.000 0.459 20 L N 1.101 122.325 121.223 0.001 0.000 1.976 20 L HA -0.154 4.186 4.340 0.000 0.000 0.209 20 L C 1.588 178.457 176.870 -0.001 0.000 1.071 20 L CA 2.220 57.060 54.840 -0.000 0.000 0.746 20 L CB -0.807 41.252 42.059 -0.000 0.000 0.890 20 L HN 0.120 nan 8.230 nan 0.000 0.432 21 D N -0.459 119.941 120.400 -0.000 0.000 2.265 21 D HA -0.190 4.450 4.640 0.000 0.000 0.208 21 D C 1.666 177.965 176.300 -0.000 0.000 0.977 21 D CA 1.208 55.208 54.000 -0.000 0.000 0.871 21 D CB -0.035 40.765 40.800 0.000 0.000 0.925 21 D HN 0.512 nan 8.370 nan 0.000 0.485 22 D N 0.212 120.612 120.400 0.000 0.000 2.120 22 D HA -0.025 4.615 4.640 0.000 0.000 0.202 22 D C 2.457 178.756 176.300 -0.001 0.000 0.972 22 D CA 0.252 54.252 54.000 0.000 0.000 0.837 22 D CB 0.089 40.889 40.800 0.001 0.000 0.989 22 D HN 0.226 nan 8.370 nan 0.000 0.469 23 L N 0.926 122.148 121.223 -0.002 0.000 2.046 23 L HA -0.159 4.181 4.340 0.000 0.000 0.208 23 L C 2.487 179.355 176.870 -0.003 0.000 1.077 23 L CA 1.085 55.923 54.840 -0.003 0.000 0.747 23 L CB -0.251 41.805 42.059 -0.005 0.000 0.896 23 L HN -0.057 nan 8.230 nan 0.000 0.432 24 K N -0.531 119.867 120.400 -0.003 0.000 2.074 24 K HA -0.174 4.146 4.320 0.000 0.000 0.209 24 K C 2.079 178.678 176.600 -0.002 0.000 1.048 24 K CA 1.959 58.244 56.287 -0.003 0.000 0.926 24 K CB -0.353 32.145 32.500 -0.002 0.000 0.713 24 K HN 0.292 nan 8.250 nan 0.000 0.444 25 T N 0.926 115.478 114.554 -0.002 0.000 2.746 25 T HA -0.179 4.171 4.350 0.000 0.000 0.267 25 T C 1.754 176.453 174.700 -0.002 0.000 1.039 25 T CA 1.353 63.452 62.100 -0.001 0.000 1.142 25 T CB -0.129 68.738 68.868 -0.001 0.000 0.866 25 T HN 0.364 nan 8.240 nan 0.000 0.444 26 E N 0.255 120.454 120.200 -0.002 0.000 2.085 26 E HA -0.154 4.196 4.350 0.000 0.000 0.194 26 E C 2.153 178.751 176.600 -0.003 0.000 0.994 26 E CA 0.888 57.287 56.400 -0.002 0.000 0.801 26 E CB -0.165 29.534 29.700 -0.003 0.000 0.743 26 E HN 0.230 nan 8.360 nan 0.000 0.453 27 L N 0.865 122.086 121.223 -0.003 0.000 1.970 27 L HA -0.189 4.151 4.340 0.000 0.000 0.212 27 L C 2.385 179.253 176.870 -0.003 0.000 1.071 27 L CA 1.585 56.423 54.840 -0.004 0.000 0.751 27 L CB -0.858 41.198 42.059 -0.004 0.000 0.889 27 L HN 0.281 nan 8.230 nan 0.000 0.432 28 L N 0.061 121.282 121.223 -0.003 0.000 2.081 28 L HA -0.251 4.089 4.340 0.000 0.000 0.212 28 L C 2.173 179.042 176.870 -0.002 0.000 1.080 28 L CA 1.859 56.698 54.840 -0.002 0.000 0.754 28 L CB -0.940 41.118 42.059 -0.002 0.000 0.893 28 L HN 0.431 nan 8.230 nan 0.000 0.433 29 N N -0.417 118.282 118.700 -0.002 0.000 2.331 29 N HA -0.032 4.708 4.740 0.000 0.000 0.180 29 N C 1.762 177.271 175.510 -0.002 0.000 1.019 29 N CA 1.159 54.209 53.050 -0.002 0.000 0.881 29 N CB -0.202 38.284 38.487 -0.001 0.000 0.972 29 N HN 0.518 nan 8.380 nan 0.000 0.435 30 A N 1.484 124.303 122.820 -0.002 0.000 1.897 30 A HA -0.027 4.293 4.320 0.000 0.000 0.215 30 A C 2.244 179.826 177.584 -0.002 0.000 1.181 30 A CA 0.803 52.839 52.037 -0.003 0.000 0.620 30 A CB -0.262 18.736 19.000 -0.003 0.000 0.821 30 A HN 0.161 nan 8.150 nan 0.000 0.443 31 R N -0.441 120.057 120.500 -0.002 0.000 2.115 31 R HA -0.021 4.319 4.340 0.000 0.000 0.230 31 R C 2.397 178.696 176.300 -0.002 0.000 1.111 31 R CA 1.052 57.150 56.100 -0.002 0.000 0.976 31 R CB -0.363 29.936 30.300 -0.002 0.000 0.870 31 R HN 0.511 nan 8.270 nan 0.000 0.445 32 A N 0.578 123.397 122.820 -0.002 0.000 1.873 32 A HA -0.083 4.237 4.320 0.000 0.000 0.215 32 A C 2.289 179.872 177.584 -0.001 0.000 1.186 32 A CA 1.109 53.145 52.037 -0.001 0.000 0.616 32 A CB -0.454 18.546 19.000 -0.001 0.000 0.823 32 A HN 0.102 nan 8.150 nan 0.000 0.442 33 V N 0.111 120.024 119.914 -0.001 0.000 2.490 33 V HA -0.299 3.821 4.120 0.000 0.000 0.250 33 V C 2.683 178.777 176.094 -0.001 0.000 1.061 33 V CA 2.317 64.617 62.300 -0.001 0.000 1.064 33 V CB -0.700 31.122 31.823 -0.001 0.000 0.670 33 V HN 0.769 nan 8.190 nan 0.000 0.461 34 Q N -0.156 119.643 119.800 -0.002 0.000 2.083 34 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 34 Q C 2.240 178.239 176.000 -0.001 0.000 0.969 34 Q CA 1.553 57.355 55.803 -0.002 0.000 0.838 34 Q CB -0.265 28.472 28.738 -0.002 0.000 0.900 34 Q HN 0.611 nan 8.270 nan 0.000 0.436 35 A N 0.326 123.145 122.820 -0.001 0.000 2.070 35 A HA -0.014 4.306 4.320 0.000 0.000 0.220 35 A C 1.829 179.413 177.584 -0.001 0.000 1.159 35 A CA 1.389 53.425 52.037 -0.001 0.000 0.656 35 A CB -0.442 18.557 19.000 -0.001 0.000 0.800 35 A HN 0.453 nan 8.150 nan 0.000 0.453 36 A N -1.489 121.331 122.820 -0.001 0.000 2.462 36 A HA 0.460 4.780 4.320 0.000 0.000 0.261 36 A C 1.602 179.185 177.584 -0.001 0.000 1.323 36 A CA 0.845 52.882 52.037 -0.001 0.000 0.913 36 A CB -1.135 17.865 19.000 -0.001 0.000 1.028 36 A HN 1.732 nan 8.150 nan 0.000 0.511 37 G N -0.705 108.095 108.800 -0.001 0.000 2.212 37 G HA2 -0.151 3.809 3.960 0.000 0.000 0.267 37 G HA3 -0.151 3.809 3.960 0.000 0.000 0.267 37 G C 0.762 175.662 174.900 -0.001 0.000 1.002 37 G CA 0.405 45.504 45.100 -0.001 0.000 0.729 37 G HN 1.499 nan 8.290 nan 0.000 0.517 38 G N -0.604 108.196 108.800 -0.001 0.000 2.313 38 G HA2 0.574 4.534 3.960 0.000 0.000 0.250 38 G HA3 0.574 4.534 3.960 0.000 0.000 0.250 38 G C 1.035 175.934 174.900 -0.001 0.000 1.281 38 G CA 0.507 45.607 45.100 -0.001 0.000 0.917 38 G HN 1.337 nan 8.290 nan 0.000 0.501 39 A N 4.662 127.481 122.820 -0.001 0.000 2.178 39 A HA 0.220 4.540 4.320 0.000 0.000 0.211 39 A C 0.183 177.767 177.584 -0.001 0.000 1.157 39 A CA 0.316 52.353 52.037 -0.001 0.000 0.780 39 A CB -0.238 18.762 19.000 -0.001 0.000 0.828 39 A HN 0.569 nan 8.150 nan 0.000 0.476 40 P HA -0.033 nan 4.420 nan 0.000 0.274 40 P C -0.157 177.143 177.300 -0.001 0.000 1.370 40 P CA 0.234 63.333 63.100 -0.001 0.000 0.760 40 P CB -0.509 31.190 31.700 -0.001 0.000 1.308 41 E N 1.015 121.214 120.200 -0.001 0.000 2.435 41 E HA 0.168 4.518 4.350 0.000 0.000 0.254 41 E C 0.458 177.057 176.600 -0.002 0.000 1.289 41 E CA -0.035 56.364 56.400 -0.002 0.000 0.983 41 E CB 0.185 29.884 29.700 -0.002 0.000 1.010 41 E HN 0.095 nan 8.360 nan 0.000 0.509 42 N N 0.495 119.193 118.700 -0.003 0.000 2.725 42 N HA 0.083 4.823 4.740 0.000 0.000 0.225 42 N C -2.420 173.087 175.510 -0.004 0.000 1.465 42 N CA -0.456 52.592 53.050 -0.003 0.000 0.830 42 N CB 0.980 39.465 38.487 -0.003 0.000 1.460 42 N HN 0.191 nan 8.380 nan 0.000 0.538 43 P HA -0.253 nan 4.420 nan 0.000 0.233 43 P C 1.527 178.823 177.300 -0.006 0.000 1.146 43 P CA 1.950 65.048 63.100 -0.005 0.000 0.931 43 P CB 0.133 31.830 31.700 -0.004 0.000 0.777 44 G N -1.456 107.340 108.800 -0.006 0.000 2.462 44 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 44 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 44 G C 1.665 176.558 174.900 -0.011 0.000 1.121 44 G CA 0.644 45.739 45.100 -0.009 0.000 0.758 44 G HN 0.291 nan 8.290 nan 0.000 0.559 45 R N -0.620 119.874 120.500 -0.010 0.000 2.075 45 R HA 0.245 4.585 4.340 0.000 0.000 0.220 45 R C 2.448 178.741 176.300 -0.011 0.000 1.118 45 R CA 0.477 56.570 56.100 -0.011 0.000 0.986 45 R CB -0.349 29.946 30.300 -0.009 0.000 0.884 45 R HN 0.411 nan 8.270 nan 0.000 0.439 46 I N 1.585 122.150 120.570 -0.008 0.000 2.657 46 I HA -0.297 3.873 4.170 0.000 0.000 0.261 46 I C 2.164 178.276 176.117 -0.009 0.000 1.212 46 I CA 1.436 62.732 61.300 -0.008 0.000 1.453 46 I CB 0.044 38.040 38.000 -0.006 0.000 1.092 46 I HN 0.086 nan 8.210 nan 0.000 0.452 47 K N 0.174 120.568 120.400 -0.010 0.000 2.166 47 K HA -0.093 4.227 4.320 0.000 0.000 0.201 47 K C 1.853 178.444 176.600 -0.015 0.000 1.052 47 K CA 0.571 56.851 56.287 -0.012 0.000 0.969 47 K CB 0.092 32.586 32.500 -0.011 0.000 0.761 47 K HN 0.203 nan 8.250 nan 0.000 0.459 48 E N 1.298 121.487 120.200 -0.018 0.000 2.107 48 E HA -0.125 4.225 4.350 0.000 0.000 0.191 48 E C 2.068 178.654 176.600 -0.023 0.000 0.982 48 E CA 0.688 57.072 56.400 -0.025 0.000 0.809 48 E CB -0.120 29.563 29.700 -0.029 0.000 0.756 48 E HN 0.337 nan 8.360 nan 0.000 0.459 49 L N 0.490 121.702 121.223 -0.017 0.000 2.079 49 L HA -0.210 4.130 4.340 0.000 0.000 0.210 49 L C 2.604 179.466 176.870 -0.013 0.000 1.081 49 L CA 1.282 56.113 54.840 -0.014 0.000 0.752 49 L CB -0.224 41.829 42.059 -0.010 0.000 0.896 49 L HN 0.072 nan 8.230 nan 0.000 0.433 50 R N -0.235 120.257 120.500 -0.013 0.000 2.075 50 R HA -0.129 4.211 4.340 0.000 0.000 0.232 50 R C 2.304 178.596 176.300 -0.013 0.000 1.126 50 R CA 1.111 57.204 56.100 -0.011 0.000 0.963 50 R CB -0.182 30.112 30.300 -0.010 0.000 0.858 50 R HN 0.319 nan 8.270 nan 0.000 0.435 51 K N 0.456 120.845 120.400 -0.017 0.000 2.097 51 K HA -0.032 4.288 4.320 0.000 0.000 0.205 51 K C 2.188 178.774 176.600 -0.022 0.000 1.050 51 K CA 1.186 57.461 56.287 -0.020 0.000 0.938 51 K CB -0.099 32.386 32.500 -0.025 0.000 0.718 51 K HN 0.126 nan 8.250 nan 0.000 0.442 52 A N 1.619 124.424 122.820 -0.026 0.000 1.902 52 A HA -0.154 4.166 4.320 0.000 0.000 0.217 52 A C 2.088 179.663 177.584 -0.016 0.000 1.181 52 A CA 1.297 53.319 52.037 -0.025 0.000 0.623 52 A CB -0.588 18.396 19.000 -0.026 0.000 0.818 52 A HN 0.176 nan 8.150 nan 0.000 0.443 53 I N -0.395 120.167 120.570 -0.013 0.000 2.286 53 I HA -0.264 3.906 4.170 0.000 0.000 0.248 53 I C 2.933 179.046 176.117 -0.007 0.000 1.115 53 I CA 0.954 62.249 61.300 -0.008 0.000 1.392 53 I CB -0.342 37.653 38.000 -0.007 0.000 1.065 53 I HN 0.377 nan 8.210 nan 0.000 0.418 54 A N 1.032 123.847 122.820 -0.009 0.000 1.898 54 A HA -0.175 4.145 4.320 0.000 0.000 0.216 54 A C 2.411 179.991 177.584 -0.007 0.000 1.181 54 A CA 1.238 53.271 52.037 -0.007 0.000 0.620 54 A CB -0.488 18.507 19.000 -0.008 0.000 0.819 54 A HN 0.294 nan 8.150 nan 0.000 0.442 55 R N -0.390 120.105 120.500 -0.009 0.000 2.080 55 R HA -0.111 4.229 4.340 0.000 0.000 0.236 55 R C 2.057 178.355 176.300 -0.003 0.000 1.137 55 R CA 1.724 57.820 56.100 -0.007 0.000 0.943 55 R CB -0.671 29.622 30.300 -0.011 0.000 0.846 55 R HN 0.573 nan 8.270 nan 0.000 0.431 56 I N 1.199 121.767 120.570 -0.003 0.000 2.163 56 I HA -0.308 3.862 4.170 0.000 0.000 0.243 56 I C 2.286 178.403 176.117 0.000 0.000 1.085 56 I CA 1.563 62.863 61.300 -0.000 0.000 1.347 56 I CB -0.317 37.683 38.000 -0.001 0.000 1.044 56 I HN 0.168 nan 8.210 nan 0.000 0.408 57 K N 0.135 120.534 120.400 -0.001 0.000 2.147 57 K HA -0.123 4.197 4.320 0.000 0.000 0.205 57 K C 2.094 178.694 176.600 -0.000 0.000 1.049 57 K CA 1.737 58.023 56.287 -0.001 0.000 0.936 57 K CB -0.247 32.252 32.500 -0.002 0.000 0.722 57 K HN 0.348 nan 8.250 nan 0.000 0.446 58 T N 1.797 116.351 114.554 -0.000 0.000 2.737 58 T HA -0.077 4.273 4.350 0.000 0.000 0.265 58 T C 1.832 176.533 174.700 0.002 0.000 1.038 58 T CA 0.927 63.028 62.100 0.000 0.000 1.144 58 T CB -0.046 68.822 68.868 -0.000 0.000 0.866 58 T HN 0.050 nan 8.240 nan 0.000 0.434 59 I N 1.785 122.356 120.570 0.003 0.000 2.226 59 I HA -0.139 4.031 4.170 0.000 0.000 0.245 59 I C 2.537 178.656 176.117 0.003 0.000 1.100 59 I CA 1.370 62.673 61.300 0.004 0.000 1.374 59 I CB -1.464 36.539 38.000 0.006 0.000 1.057 59 I HN 0.381 nan 8.210 nan 0.000 0.413 60 Q N 0.608 120.410 119.800 0.003 0.000 2.197 60 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 60 Q C 2.310 178.311 176.000 0.002 0.000 0.984 60 Q CA 1.690 57.494 55.803 0.002 0.000 0.869 60 Q CB -0.434 28.305 28.738 0.002 0.000 0.906 60 Q HN 0.652 nan 8.270 nan 0.000 0.426 61 G N 1.023 109.824 108.800 0.002 0.000 2.394 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 61 G HA3 -0.221 3.739 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 0.443 45.544 45.100 0.001 0.000 0.784 61 G HN 0.308 nan 8.290 nan 0.000 0.535 62 E N 0.637 120.839 120.200 0.002 0.000 2.077 62 E HA -0.113 4.237 4.350 0.000 0.000 0.193 62 E C 2.318 178.920 176.600 0.003 0.000 0.989 62 E CA 1.009 57.410 56.400 0.003 0.000 0.800 62 E CB -0.063 29.639 29.700 0.003 0.000 0.746 62 E HN 0.349 nan 8.360 nan 0.000 0.452 63 E N -0.395 119.807 120.200 0.003 0.000 2.274 63 E HA -0.052 4.298 4.350 0.000 0.000 0.194 63 E C 1.344 177.945 176.600 0.002 0.000 0.996 63 E CA 0.887 57.289 56.400 0.003 0.000 0.840 63 E CB 0.307 30.009 29.700 0.004 0.000 0.772 63 E HN 0.428 nan 8.360 nan 0.000 0.491 64 G N 1.572 110.373 108.800 0.002 0.000 2.131 64 G HA2 -0.180 3.780 3.960 0.000 0.000 0.201 64 G HA3 -0.180 3.780 3.960 0.000 0.000 0.201 64 G C -0.440 174.461 174.900 0.002 0.000 1.000 64 G CA 0.062 45.163 45.100 0.002 0.000 0.680 64 G HN 0.300 nan 8.290 nan 0.000 0.514 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