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 1yit_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 0.000 174.532 174.700 -0.280 0.000 1.109 1 T CA 0.000 61.929 62.100 -0.286 0.000 1.349 1 T CB 0.000 68.781 68.868 -0.145 0.000 0.612 2 V N 1.126 120.981 119.914 -0.098 0.000 2.568 2 V HA 0.118 4.238 4.120 0.000 0.000 0.253 2 V C 1.092 177.195 176.094 0.014 0.000 1.072 2 V CA 1.706 64.004 62.300 -0.004 0.000 1.084 2 V CB -0.670 31.153 31.823 0.001 0.000 0.676 2 V HN 0.542 nan 8.190 nan 0.000 0.469 3 L N -0.399 120.770 121.223 -0.090 0.000 2.341 3 L HA 0.624 4.964 4.340 0.000 0.000 0.278 3 L C -0.638 176.132 176.870 -0.167 0.000 1.005 3 L CA -0.432 54.389 54.840 -0.031 0.000 0.818 3 L CB 1.486 43.530 42.059 -0.024 0.000 1.259 3 L HN 0.201 nan 8.230 nan 0.000 0.418 4 H N 2.037 121.107 119.070 -0.000 0.000 2.651 4 H HA 0.488 5.044 4.556 -0.000 0.000 0.353 4 H C 1.012 176.340 175.328 -0.000 0.000 1.178 4 H CA -0.469 55.579 56.048 -0.000 0.000 1.224 4 H CB 1.560 31.322 29.762 -0.000 0.000 1.702 4 H HN 0.374 nan 8.280 nan 0.000 0.550 5 V N 0.574 120.564 119.914 0.126 0.000 2.255 5 V HA -0.292 3.828 4.120 0.000 0.000 0.247 5 V C 2.036 178.166 176.094 0.061 0.000 1.051 5 V CA 1.927 64.267 62.300 0.067 0.000 1.018 5 V CB -0.574 31.279 31.823 0.050 0.000 0.641 5 V HN 0.720 nan 8.190 nan 0.000 0.445 6 Q N 0.083 119.923 119.800 0.067 0.000 1.985 6 Q HA -0.292 4.048 4.340 0.000 0.000 0.207 6 Q C 2.303 178.325 176.000 0.036 0.000 0.996 6 Q CA 2.273 58.099 55.803 0.037 0.000 0.851 6 Q CB -0.402 28.347 28.738 0.018 0.000 0.921 6 Q HN 0.728 nan 8.270 nan 0.000 0.418 7 E N 0.356 120.586 120.200 0.050 0.000 2.208 7 E HA -0.236 4.114 4.350 0.000 0.000 0.202 7 E C 1.944 178.565 176.600 0.036 0.000 1.014 7 E CA 1.223 57.649 56.400 0.044 0.000 0.819 7 E CB -0.335 29.408 29.700 0.072 0.000 0.735 7 E HN 0.450 nan 8.360 nan 0.000 0.469 8 I N 0.310 120.903 120.570 0.039 0.000 2.406 8 I HA -0.177 3.993 4.170 0.000 0.000 0.249 8 I C 2.432 178.560 176.117 0.018 0.000 1.122 8 I CA 0.841 62.156 61.300 0.025 0.000 1.431 8 I CB -0.131 37.882 38.000 0.022 0.000 1.087 8 I HN -0.010 nan 8.210 nan 0.000 0.424 9 R N 0.508 121.019 120.500 0.019 0.000 2.153 9 R HA -0.089 4.251 4.340 0.000 0.000 0.218 9 R C 1.662 177.968 176.300 0.011 0.000 1.072 9 R CA 0.824 56.932 56.100 0.014 0.000 0.990 9 R CB -0.102 30.206 30.300 0.013 0.000 0.889 9 R HN 0.311 nan 8.270 nan 0.000 0.452 10 D N 0.627 121.034 120.400 0.012 0.000 2.144 10 D HA -0.091 4.549 4.640 0.000 0.000 0.200 10 D C 0.940 177.245 176.300 0.008 0.000 0.978 10 D CA 0.922 54.927 54.000 0.008 0.000 0.833 10 D CB 0.045 40.850 40.800 0.008 0.000 0.961 10 D HN 0.158 nan 8.370 nan 0.000 0.470 11 M N 0.134 119.740 119.600 0.010 0.000 2.206 11 M HA -0.036 4.444 4.480 0.000 0.000 0.288 11 M C 0.944 177.247 176.300 0.006 0.000 1.126 11 M CA 0.724 56.029 55.300 0.008 0.000 1.152 11 M CB 0.333 32.939 32.600 0.009 0.000 1.383 11 M HN -0.169 nan 8.290 nan 0.000 0.437 12 T N -0.232 114.325 114.554 0.005 0.000 2.945 12 T HA 0.305 4.655 4.350 0.000 0.000 0.286 12 T C -1.941 172.761 174.700 0.004 0.000 1.025 12 T CA -2.150 59.952 62.100 0.004 0.000 1.039 12 T CB 1.277 70.147 68.868 0.003 0.000 1.068 12 T HN 0.330 nan 8.240 nan 0.000 0.497 13 P HA -0.147 nan 4.420 nan 0.000 0.218 13 P C 1.070 178.372 177.300 0.003 0.000 1.152 13 P CA 1.588 64.690 63.100 0.003 0.000 0.857 13 P CB 0.041 31.742 31.700 0.003 0.000 0.787 14 A N -0.642 122.179 122.820 0.003 0.000 1.929 14 A HA -0.195 4.125 4.320 0.000 0.000 0.216 14 A C 2.108 179.694 177.584 0.003 0.000 1.176 14 A CA 1.513 53.551 52.037 0.003 0.000 0.628 14 A CB -0.999 18.003 19.000 0.002 0.000 0.816 14 A HN 0.187 nan 8.150 nan 0.000 0.444 15 E N -0.322 119.881 120.200 0.004 0.000 2.106 15 E HA -0.147 4.203 4.350 0.000 0.000 0.192 15 E C 2.332 178.935 176.600 0.005 0.000 0.984 15 E CA 0.945 57.348 56.400 0.005 0.000 0.806 15 E CB -0.135 29.568 29.700 0.005 0.000 0.750 15 E HN 0.523 nan 8.360 nan 0.000 0.458 16 R N 1.018 121.521 120.500 0.005 0.000 2.070 16 R HA -0.136 4.204 4.340 0.000 0.000 0.233 16 R C 2.256 178.559 176.300 0.004 0.000 1.137 16 R CA 1.365 57.468 56.100 0.005 0.000 0.945 16 R CB -0.354 29.949 30.300 0.005 0.000 0.845 16 R HN 0.244 nan 8.270 nan 0.000 0.430 17 E N 0.828 121.030 120.200 0.003 0.000 2.097 17 E HA -0.227 4.123 4.350 0.000 0.000 0.196 17 E C 2.096 178.697 176.600 0.002 0.000 1.000 17 E CA 1.365 57.767 56.400 0.002 0.000 0.804 17 E CB -0.192 29.509 29.700 0.002 0.000 0.740 17 E HN 0.381 nan 8.360 nan 0.000 0.454 18 A N 1.422 124.244 122.820 0.003 0.000 1.902 18 A HA -0.245 4.075 4.320 0.000 0.000 0.217 18 A C 2.095 179.681 177.584 0.003 0.000 1.181 18 A CA 1.783 53.821 52.037 0.003 0.000 0.623 18 A CB -0.406 18.596 19.000 0.003 0.000 0.818 18 A HN 0.155 nan 8.150 nan 0.000 0.443 19 E N -0.348 119.854 120.200 0.004 0.000 2.106 19 E HA -0.144 4.206 4.350 0.000 0.000 0.192 19 E C 1.721 178.323 176.600 0.002 0.000 0.984 19 E CA 1.083 57.486 56.400 0.004 0.000 0.806 19 E CB -0.379 29.324 29.700 0.006 0.000 0.750 19 E HN 0.402 nan 8.360 nan 0.000 0.458 20 L N 1.078 122.302 121.223 0.002 0.000 1.948 20 L HA -0.164 4.176 4.340 0.000 0.000 0.212 20 L C 1.789 178.659 176.870 0.000 0.000 1.074 20 L CA 2.308 57.148 54.840 0.000 0.000 0.753 20 L CB -1.030 41.030 42.059 0.000 0.000 0.888 20 L HN 0.132 nan 8.230 nan 0.000 0.432 21 D N -0.361 120.039 120.400 0.000 0.000 2.203 21 D HA -0.224 4.416 4.640 0.000 0.000 0.199 21 D C 1.741 178.041 176.300 0.000 0.000 0.997 21 D CA 1.493 55.493 54.000 0.000 0.000 0.863 21 D CB -0.026 40.775 40.800 0.001 0.000 0.928 21 D HN 0.505 nan 8.370 nan 0.000 0.458 22 D N 0.214 120.614 120.400 0.001 0.000 2.078 22 D HA -0.085 4.555 4.640 0.000 0.000 0.193 22 D C 2.504 178.804 176.300 -0.000 0.000 0.990 22 D CA 0.397 54.398 54.000 0.001 0.000 0.827 22 D CB -0.231 40.571 40.800 0.002 0.000 0.975 22 D HN 0.232 nan 8.370 nan 0.000 0.451 23 L N 0.918 122.141 121.223 -0.001 0.000 1.989 23 L HA -0.209 4.131 4.340 0.000 0.000 0.211 23 L C 2.558 179.426 176.870 -0.002 0.000 1.071 23 L CA 1.301 56.140 54.840 -0.002 0.000 0.749 23 L CB -0.382 41.675 42.059 -0.003 0.000 0.890 23 L HN -0.001 nan 8.230 nan 0.000 0.431 24 K N -0.566 119.833 120.400 -0.002 0.000 2.059 24 K HA -0.221 4.099 4.320 0.000 0.000 0.212 24 K C 2.027 178.626 176.600 -0.002 0.000 1.050 24 K CA 2.177 58.463 56.287 -0.002 0.000 0.927 24 K CB -0.412 32.087 32.500 -0.002 0.000 0.714 24 K HN 0.345 nan 8.250 nan 0.000 0.447 25 T N 0.698 115.252 114.554 -0.001 0.000 2.821 25 T HA -0.153 4.197 4.350 0.000 0.000 0.267 25 T C 1.721 176.420 174.700 -0.001 0.000 1.046 25 T CA 1.179 63.279 62.100 -0.001 0.000 1.139 25 T CB -0.067 68.801 68.868 -0.000 0.000 0.871 25 T HN 0.358 nan 8.240 nan 0.000 0.454 26 E N 0.334 120.533 120.200 -0.001 0.000 2.072 26 E HA -0.115 4.235 4.350 0.000 0.000 0.191 26 E C 2.155 178.754 176.600 -0.002 0.000 0.985 26 E CA 0.720 57.119 56.400 -0.002 0.000 0.801 26 E CB -0.119 29.580 29.700 -0.002 0.000 0.750 26 E HN 0.253 nan 8.360 nan 0.000 0.452 27 L N 0.966 122.187 121.223 -0.003 0.000 1.994 27 L HA -0.170 4.170 4.340 0.000 0.000 0.208 27 L C 2.327 179.195 176.870 -0.003 0.000 1.071 27 L CA 1.433 56.271 54.840 -0.003 0.000 0.745 27 L CB -0.778 41.278 42.059 -0.004 0.000 0.892 27 L HN 0.238 nan 8.230 nan 0.000 0.431 28 L N 0.150 121.372 121.223 -0.002 0.000 2.042 28 L HA -0.236 4.104 4.340 0.000 0.000 0.210 28 L C 2.237 179.106 176.870 -0.002 0.000 1.076 28 L CA 1.834 56.673 54.840 -0.002 0.000 0.749 28 L CB -1.014 41.044 42.059 -0.001 0.000 0.893 28 L HN 0.421 nan 8.230 nan 0.000 0.432 29 N N -0.398 118.301 118.700 -0.001 0.000 2.381 29 N HA -0.079 4.661 4.740 0.000 0.000 0.182 29 N C 1.728 177.237 175.510 -0.001 0.000 1.025 29 N CA 1.187 54.236 53.050 -0.001 0.000 0.888 29 N CB -0.186 38.300 38.487 -0.001 0.000 0.965 29 N HN 0.520 nan 8.380 nan 0.000 0.438 30 A N 1.653 124.471 122.820 -0.002 0.000 1.872 30 A HA -0.038 4.282 4.320 0.000 0.000 0.214 30 A C 2.266 179.849 177.584 -0.002 0.000 1.187 30 A CA 0.792 52.828 52.037 -0.002 0.000 0.614 30 A CB -0.323 18.675 19.000 -0.003 0.000 0.826 30 A HN 0.161 nan 8.150 nan 0.000 0.442 31 R N -0.322 120.176 120.500 -0.002 0.000 2.091 31 R HA -0.107 4.233 4.340 0.000 0.000 0.238 31 R C 2.453 178.752 176.300 -0.002 0.000 1.136 31 R CA 1.244 57.342 56.100 -0.002 0.000 0.959 31 R CB -0.496 29.803 30.300 -0.002 0.000 0.856 31 R HN 0.511 nan 8.270 nan 0.000 0.437 32 A N 0.677 123.496 122.820 -0.002 0.000 1.908 32 A HA -0.132 4.188 4.320 0.000 0.000 0.218 32 A C 2.356 179.940 177.584 -0.001 0.000 1.181 32 A CA 1.498 53.534 52.037 -0.001 0.000 0.627 32 A CB -0.583 18.416 19.000 -0.001 0.000 0.818 32 A HN 0.132 nan 8.150 nan 0.000 0.445 33 V N -0.072 119.841 119.914 -0.001 0.000 2.407 33 V HA -0.303 3.817 4.120 0.000 0.000 0.248 33 V C 2.695 178.789 176.094 -0.001 0.000 1.055 33 V CA 2.324 64.623 62.300 -0.001 0.000 1.049 33 V CB -0.715 31.107 31.823 -0.001 0.000 0.662 33 V HN 0.786 nan 8.190 nan 0.000 0.455 34 Q N -0.286 119.513 119.800 -0.001 0.000 2.172 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 34 Q C 2.213 178.212 176.000 -0.001 0.000 0.964 34 Q CA 1.435 57.237 55.803 -0.002 0.000 0.855 34 Q CB -0.223 28.514 28.738 -0.002 0.000 0.918 34 Q HN 0.636 nan 8.270 nan 0.000 0.444 35 A N 0.418 123.238 122.820 -0.001 0.000 2.019 35 A HA -0.016 4.304 4.320 0.000 0.000 0.219 35 A C 1.897 179.481 177.584 -0.001 0.000 1.164 35 A CA 1.406 53.442 52.037 -0.001 0.000 0.644 35 A CB -0.456 18.544 19.000 -0.001 0.000 0.805 35 A HN 0.447 nan 8.150 nan 0.000 0.449 36 A N -1.385 121.434 122.820 -0.001 0.000 2.462 36 A HA 0.456 4.776 4.320 0.000 0.000 0.261 36 A C 1.608 179.192 177.584 -0.001 0.000 1.323 36 A CA 0.856 52.893 52.037 -0.001 0.000 0.913 36 A CB -1.215 17.784 19.000 -0.001 0.000 1.028 36 A HN 1.737 nan 8.150 nan 0.000 0.511 37 G N -0.613 108.186 108.800 -0.001 0.000 2.212 37 G HA2 -0.160 3.800 3.960 0.000 0.000 0.267 37 G HA3 -0.160 3.800 3.960 0.000 0.000 0.267 37 G C 0.795 175.694 174.900 -0.001 0.000 1.002 37 G CA 0.443 45.543 45.100 -0.001 0.000 0.729 37 G HN 1.526 nan 8.290 nan 0.000 0.517 38 G N -0.548 108.252 108.800 -0.001 0.000 2.254 38 G HA2 0.535 4.495 3.960 0.000 0.000 0.253 38 G HA3 0.535 4.495 3.960 0.000 0.000 0.253 38 G C 1.063 175.963 174.900 -0.001 0.000 1.246 38 G CA 0.514 45.613 45.100 -0.001 0.000 0.946 38 G HN 1.382 nan 8.290 nan 0.000 0.474 39 A N 4.687 127.507 122.820 -0.001 0.000 2.178 39 A HA 0.217 4.537 4.320 0.000 0.000 0.211 39 A C 0.327 177.911 177.584 -0.001 0.000 1.157 39 A CA 0.371 52.408 52.037 -0.001 0.000 0.780 39 A CB -0.211 18.789 19.000 -0.001 0.000 0.828 39 A HN 0.584 nan 8.150 nan 0.000 0.476 40 P HA -0.041 nan 4.420 nan 0.000 0.261 40 P C -0.154 177.145 177.300 -0.001 0.000 1.297 40 P CA 0.210 63.310 63.100 -0.001 0.000 0.757 40 P CB -0.422 31.278 31.700 -0.000 0.000 1.149 41 E N 1.051 121.250 120.200 -0.001 0.000 2.428 41 E HA 0.115 4.465 4.350 0.000 0.000 0.257 41 E C 0.458 177.057 176.600 -0.002 0.000 1.197 41 E CA 0.127 56.526 56.400 -0.002 0.000 0.974 41 E CB 0.162 29.861 29.700 -0.002 0.000 0.976 41 E HN 0.131 nan 8.360 nan 0.000 0.463 42 N N 1.134 119.833 118.700 -0.002 0.000 2.651 42 N HA 0.108 4.848 4.740 0.000 0.000 0.277 42 N C -2.351 173.157 175.510 -0.003 0.000 1.787 42 N CA -0.645 52.404 53.050 -0.002 0.000 0.818 42 N CB 1.069 39.555 38.487 -0.002 0.000 1.316 42 N HN 0.211 nan 8.380 nan 0.000 0.503 43 P HA -0.249 nan 4.420 nan 0.000 0.232 43 P C 1.544 178.841 177.300 -0.006 0.000 1.150 43 P CA 1.759 64.857 63.100 -0.004 0.000 0.911 43 P CB 0.118 31.816 31.700 -0.004 0.000 0.776 44 G N -1.457 107.340 108.800 -0.006 0.000 2.479 44 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 44 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 44 G C 1.687 176.581 174.900 -0.010 0.000 1.115 44 G CA 0.565 45.661 45.100 -0.008 0.000 0.757 44 G HN 0.289 nan 8.290 nan 0.000 0.560 45 R N -0.471 120.024 120.500 -0.009 0.000 2.175 45 R HA 0.285 4.625 4.340 0.000 0.000 0.202 45 R C 2.308 178.602 176.300 -0.010 0.000 1.018 45 R CA 0.043 56.137 56.100 -0.010 0.000 1.029 45 R CB -0.141 30.154 30.300 -0.008 0.000 0.959 45 R HN 0.414 nan 8.270 nan 0.000 0.480 46 I N 1.356 121.921 120.570 -0.008 0.000 2.454 46 I HA -0.282 3.888 4.170 0.000 0.000 0.254 46 I C 2.125 178.236 176.117 -0.009 0.000 1.156 46 I CA 1.431 62.727 61.300 -0.007 0.000 1.433 46 I CB 0.004 38.001 38.000 -0.006 0.000 1.082 46 I HN 0.093 nan 8.210 nan 0.000 0.432 47 K N 0.468 120.862 120.400 -0.010 0.000 2.103 47 K HA -0.164 4.156 4.320 0.000 0.000 0.204 47 K C 1.913 178.504 176.600 -0.015 0.000 1.052 47 K CA 1.118 57.398 56.287 -0.011 0.000 0.945 47 K CB 0.063 32.556 32.500 -0.011 0.000 0.722 47 K HN 0.276 nan 8.250 nan 0.000 0.443 48 E N 1.186 121.376 120.200 -0.018 0.000 2.047 48 E HA -0.165 4.185 4.350 0.000 0.000 0.191 48 E C 2.142 178.729 176.600 -0.021 0.000 0.987 48 E CA 0.891 57.276 56.400 -0.024 0.000 0.799 48 E CB -0.356 29.327 29.700 -0.027 0.000 0.752 48 E HN 0.324 nan 8.360 nan 0.000 0.449 49 L N 0.646 121.859 121.223 -0.016 0.000 2.137 49 L HA -0.244 4.096 4.340 0.000 0.000 0.213 49 L C 2.639 179.502 176.870 -0.012 0.000 1.085 49 L CA 1.434 56.266 54.840 -0.013 0.000 0.760 49 L CB -0.335 41.719 42.059 -0.009 0.000 0.893 49 L HN 0.070 nan 8.230 nan 0.000 0.434 50 R N -0.285 120.207 120.500 -0.012 0.000 2.062 50 R HA -0.096 4.244 4.340 0.000 0.000 0.229 50 R C 2.323 178.615 176.300 -0.013 0.000 1.128 50 R CA 1.002 57.096 56.100 -0.011 0.000 0.960 50 R CB -0.191 30.103 30.300 -0.010 0.000 0.855 50 R HN 0.306 nan 8.270 nan 0.000 0.432 51 K N 0.499 120.889 120.400 -0.017 0.000 2.097 51 K HA -0.062 4.258 4.320 0.000 0.000 0.206 51 K C 2.153 178.740 176.600 -0.021 0.000 1.049 51 K CA 1.214 57.489 56.287 -0.020 0.000 0.933 51 K CB -0.093 32.392 32.500 -0.026 0.000 0.717 51 K HN 0.134 nan 8.250 nan 0.000 0.442 52 A N 1.828 124.634 122.820 -0.023 0.000 1.858 52 A HA -0.158 4.162 4.320 0.000 0.000 0.216 52 A C 2.105 179.681 177.584 -0.014 0.000 1.190 52 A CA 1.306 53.330 52.037 -0.022 0.000 0.617 52 A CB -0.652 18.336 19.000 -0.021 0.000 0.827 52 A HN 0.171 nan 8.150 nan 0.000 0.443 53 I N -0.148 120.416 120.570 -0.011 0.000 2.335 53 I HA -0.326 3.844 4.170 0.000 0.000 0.251 53 I C 2.915 179.029 176.117 -0.007 0.000 1.129 53 I CA 1.018 62.313 61.300 -0.007 0.000 1.402 53 I CB -0.405 37.591 38.000 -0.006 0.000 1.069 53 I HN 0.402 nan 8.210 nan 0.000 0.424 54 A N 1.034 123.849 122.820 -0.008 0.000 1.855 54 A HA -0.200 4.120 4.320 0.000 0.000 0.215 54 A C 2.407 179.988 177.584 -0.006 0.000 1.191 54 A CA 1.451 53.484 52.037 -0.007 0.000 0.613 54 A CB -0.559 18.436 19.000 -0.009 0.000 0.829 54 A HN 0.279 nan 8.150 nan 0.000 0.442 55 R N -0.447 120.048 120.500 -0.009 0.000 2.080 55 R HA -0.110 4.230 4.340 0.000 0.000 0.236 55 R C 2.021 178.320 176.300 -0.002 0.000 1.137 55 R CA 1.857 57.953 56.100 -0.006 0.000 0.943 55 R CB -0.588 29.706 30.300 -0.011 0.000 0.846 55 R HN 0.591 nan 8.270 nan 0.000 0.431 56 I N 0.849 121.418 120.570 -0.002 0.000 2.361 56 I HA -0.291 3.879 4.170 0.000 0.000 0.251 56 I C 2.109 178.226 176.117 0.001 0.000 1.133 56 I CA 1.416 62.716 61.300 0.001 0.000 1.413 56 I CB -0.225 37.776 38.000 0.000 0.000 1.073 56 I HN 0.170 nan 8.210 nan 0.000 0.424 57 K N 0.105 120.505 120.400 -0.001 0.000 2.116 57 K HA -0.059 4.261 4.320 0.000 0.000 0.203 57 K C 2.120 178.720 176.600 -0.000 0.000 1.052 57 K CA 1.486 57.773 56.287 -0.001 0.000 0.952 57 K CB -0.156 32.343 32.500 -0.001 0.000 0.729 57 K HN 0.272 nan 8.250 nan 0.000 0.446 58 T N 2.045 116.599 114.554 -0.000 0.000 2.746 58 T HA -0.082 4.268 4.350 0.000 0.000 0.267 58 T C 1.844 176.545 174.700 0.002 0.000 1.039 58 T CA 0.926 63.026 62.100 0.000 0.000 1.142 58 T CB -0.043 68.824 68.868 -0.000 0.000 0.866 58 T HN 0.044 nan 8.240 nan 0.000 0.444 59 I N 1.493 122.065 120.570 0.003 0.000 2.252 59 I HA -0.127 4.043 4.170 0.000 0.000 0.245 59 I C 2.584 178.703 176.117 0.004 0.000 1.102 59 I CA 1.312 62.615 61.300 0.004 0.000 1.385 59 I CB -1.396 36.608 38.000 0.006 0.000 1.064 59 I HN 0.348 nan 8.210 nan 0.000 0.414 60 Q N 0.645 120.447 119.800 0.003 0.000 2.096 60 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 60 Q C 2.317 178.318 176.000 0.002 0.000 0.993 60 Q CA 2.012 57.816 55.803 0.003 0.000 0.862 60 Q CB -0.488 28.251 28.738 0.002 0.000 0.915 60 Q HN 0.648 nan 8.270 nan 0.000 0.416 61 G N 0.630 109.431 108.800 0.002 0.000 2.433 61 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 61 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 61 G C 1.025 175.926 174.900 0.002 0.000 1.186 61 G CA 0.921 46.022 45.100 0.002 0.000 0.779 61 G HN 0.352 nan 8.290 nan 0.000 0.543 62 E N 0.369 120.570 120.200 0.002 0.000 2.049 62 E HA -0.152 4.198 4.350 0.000 0.000 0.198 62 E C 2.481 179.083 176.600 0.003 0.000 1.007 62 E CA 1.194 57.596 56.400 0.003 0.000 0.809 62 E CB -0.102 29.601 29.700 0.004 0.000 0.749 62 E HN 0.293 nan 8.360 nan 0.000 0.450 63 E N -0.720 119.482 120.200 0.003 0.000 2.204 63 E HA -0.108 4.242 4.350 0.000 0.000 0.195 63 E C 1.380 177.982 176.600 0.003 0.000 0.990 63 E CA 1.063 57.465 56.400 0.003 0.000 0.821 63 E CB 0.099 29.801 29.700 0.004 0.000 0.750 63 E HN 0.473 nan 8.360 nan 0.000 0.477 64 G N 1.151 109.953 108.800 0.002 0.000 2.143 64 G HA2 -0.171 3.789 3.960 0.000 0.000 0.175 64 G HA3 -0.171 3.789 3.960 0.000 0.000 0.175 64 G C -0.405 174.496 174.900 0.002 0.000 1.004 64 G CA 0.026 45.127 45.100 0.002 0.000 0.671 64 G HN 0.328 nan 8.290 nan 0.000 0.512 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