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 2pmy_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADGDGEELAR LRSVFAACDA NRSGRLEREE FRALCTELRV RPADAEAVFQ DATA SEQUENCE RLDADRDGAI TFQEFARGFL GSL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.615 177.584 0.051 0.000 0.000 3 A CA 0.000 52.061 52.037 0.039 0.000 0.000 3 A CB 0.000 19.016 19.000 0.027 0.000 0.000 4 D N 1.223 121.647 120.400 0.041 0.000 2.149 4 D HA -0.046 4.590 4.640 -0.006 0.000 0.198 4 D C 1.888 178.218 176.300 0.050 0.000 0.990 4 D CA 1.945 55.970 54.000 0.041 0.000 0.839 4 D CB -0.590 40.227 40.800 0.029 0.000 0.948 4 D HN 0.508 nan 8.370 nan 0.000 0.460 5 G N 0.875 109.708 108.800 0.054 0.000 2.433 5 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.216 5 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.216 5 G C 1.334 176.294 174.900 0.100 0.000 1.186 5 G CA 0.848 45.985 45.100 0.063 0.000 0.779 5 G HN 0.146 nan 8.290 nan 0.000 0.543 6 D N 0.743 121.232 120.400 0.148 0.000 2.117 6 D HA -0.070 4.567 4.640 -0.006 0.000 0.197 6 D C 2.656 179.109 176.300 0.256 0.000 0.987 6 D CA 1.264 55.438 54.000 0.289 0.000 0.829 6 D CB -0.848 40.100 40.800 0.247 0.000 0.961 6 D HN 0.309 nan 8.370 nan 0.000 0.460 7 G N 0.591 109.480 108.800 0.150 0.000 2.446 7 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.217 7 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.217 7 G C 1.637 176.576 174.900 0.066 0.000 1.168 7 G CA 1.135 46.299 45.100 0.107 0.000 0.771 7 G HN 0.319 nan 8.290 nan 0.000 0.551 8 E N 0.225 120.452 120.200 0.045 0.000 2.077 8 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 8 E C 2.449 179.033 176.600 -0.026 0.000 0.989 8 E CA 1.662 58.071 56.400 0.014 0.000 0.800 8 E CB -0.278 29.431 29.700 0.015 0.000 0.746 8 E HN 0.629 nan 8.360 nan 0.000 0.452 9 E N -0.036 120.124 120.200 -0.067 0.000 2.106 9 E HA -0.091 4.255 4.350 -0.006 0.000 0.192 9 E C 2.016 178.393 176.600 -0.372 0.000 0.984 9 E CA 1.197 57.450 56.400 -0.246 0.000 0.806 9 E CB -0.542 28.939 29.700 -0.364 0.000 0.750 9 E HN 0.388 nan 8.360 nan 0.000 0.458 10 L N 0.306 121.378 121.223 -0.251 0.000 2.017 10 L HA -0.034 4.302 4.340 -0.006 0.000 0.208 10 L C 2.214 179.109 176.870 0.042 0.000 1.073 10 L CA 2.253 57.070 54.840 -0.039 0.000 0.745 10 L CB -1.082 41.103 42.059 0.209 0.000 0.894 10 L HN 0.180 nan 8.230 nan 0.000 0.432 11 A N -0.315 122.515 122.820 0.016 0.000 1.917 11 A HA -0.293 4.023 4.320 -0.006 0.000 0.219 11 A C 2.567 180.164 177.584 0.022 0.000 1.182 11 A CA 2.061 54.104 52.037 0.010 0.000 0.633 11 A CB -0.759 18.245 19.000 0.006 0.000 0.819 11 A HN 0.533 nan 8.150 nan 0.000 0.448 12 R N -0.342 120.162 120.500 0.007 0.000 2.073 12 R HA -0.096 4.240 4.340 -0.006 0.000 0.234 12 R C 2.062 178.422 176.300 0.100 0.000 1.134 12 R CA 1.712 57.828 56.100 0.027 0.000 0.952 12 R CB -0.446 29.846 30.300 -0.014 0.000 0.850 12 R HN 0.548 nan 8.270 nan 0.000 0.433 13 L N 0.234 121.533 121.223 0.127 0.000 2.046 13 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 13 L C 2.809 179.986 176.870 0.512 0.000 1.077 13 L CA 1.413 56.469 54.840 0.360 0.000 0.747 13 L CB -0.436 41.813 42.059 0.318 0.000 0.896 13 L HN 0.163 nan 8.230 nan 0.000 0.432 14 R N 0.235 120.922 120.500 0.310 0.000 2.081 14 R HA -0.116 4.220 4.340 -0.006 0.000 0.235 14 R C 2.335 178.694 176.300 0.097 0.000 1.131 14 R CA 1.887 58.012 56.100 0.042 0.000 0.960 14 R CB -0.573 29.576 30.300 -0.251 0.000 0.856 14 R HN 0.168 nan 8.270 nan 0.000 0.436 15 S N -0.470 115.281 115.700 0.085 0.000 2.370 15 S HA -0.118 4.349 4.470 -0.006 0.000 0.226 15 S C 1.897 176.550 174.600 0.088 0.000 1.033 15 S CA 1.409 59.648 58.200 0.066 0.000 1.011 15 S CB -0.290 62.938 63.200 0.047 0.000 0.852 15 S HN 0.169 nan 8.310 nan 0.000 0.457 16 V N 1.036 121.039 119.914 0.148 0.000 2.307 16 V HA -0.140 3.976 4.120 -0.006 0.000 0.245 16 V C 1.846 177.975 176.094 0.059 0.000 1.045 16 V CA 1.776 64.161 62.300 0.141 0.000 1.024 16 V CB -0.742 31.244 31.823 0.271 0.000 0.651 16 V HN 0.470 nan 8.190 nan 0.000 0.449 17 F N 1.426 121.291 119.950 -0.141 0.000 2.095 17 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 17 F C 2.324 178.034 175.800 -0.150 0.000 1.104 17 F CA 1.792 59.594 58.000 -0.329 0.000 1.232 17 F CB -0.501 38.348 39.000 -0.251 0.000 0.987 17 F HN 0.075 nan 8.300 nan 0.000 0.475 18 A N 0.140 123.021 122.820 0.102 0.000 1.902 18 A HA -0.067 4.250 4.320 -0.006 0.000 0.217 18 A C 2.350 179.898 177.584 -0.060 0.000 1.181 18 A CA 1.745 53.794 52.037 0.020 0.000 0.623 18 A CB -1.547 17.477 19.000 0.040 0.000 0.818 18 A HN 0.504 nan 8.150 nan 0.000 0.443 19 A N -1.151 121.643 122.820 -0.044 0.000 1.969 19 A HA -0.130 4.186 4.320 -0.006 0.000 0.218 19 A C 2.217 179.746 177.584 -0.091 0.000 1.169 19 A CA 1.572 53.578 52.037 -0.051 0.000 0.635 19 A CB -1.164 17.821 19.000 -0.025 0.000 0.810 19 A HN 0.600 nan 8.150 nan 0.000 0.445 20 C N -0.252 118.963 119.300 -0.140 0.000 2.432 20 C HA -0.037 4.420 4.460 -0.006 0.000 0.280 20 C C 1.343 176.216 174.990 -0.195 0.000 1.353 20 C CA 0.826 59.740 59.018 -0.174 0.000 1.766 20 C CB -1.195 26.418 27.740 -0.212 0.000 1.924 20 C HN 0.662 nan 8.230 nan 0.000 0.509 21 D N 0.412 120.660 120.400 -0.253 0.000 2.619 21 D HA 0.352 4.988 4.640 -0.006 0.000 0.224 21 D C 1.121 177.353 176.300 -0.112 0.000 1.133 21 D CA 0.226 54.091 54.000 -0.225 0.000 1.017 21 D CB 0.277 40.892 40.800 -0.309 0.000 1.077 21 D HN 0.332 nan 8.370 nan 0.000 0.503 22 A N 3.200 125.969 122.820 -0.085 0.000 1.972 22 A HA -0.223 4.093 4.320 -0.006 0.000 0.219 22 A C 1.856 179.416 177.584 -0.039 0.000 1.169 22 A CA 1.299 53.303 52.037 -0.056 0.000 0.635 22 A CB -0.430 18.540 19.000 -0.049 0.000 0.810 22 A HN 0.599 nan 8.150 nan 0.000 0.446 23 N N -1.285 117.394 118.700 -0.036 0.000 2.398 23 N HA -0.028 4.709 4.740 -0.006 0.000 0.188 23 N C 0.420 175.922 175.510 -0.014 0.000 1.122 23 N CA 0.491 53.529 53.050 -0.020 0.000 0.866 23 N CB -0.433 38.046 38.487 -0.012 0.000 0.970 23 N HN 0.485 nan 8.380 nan 0.000 0.462 24 R N -1.035 119.453 120.500 -0.021 0.000 3.770 24 R HA -0.166 4.170 4.340 -0.006 0.000 0.305 24 R C 0.562 176.869 176.300 0.012 0.000 1.184 24 R CA 0.889 56.985 56.100 -0.007 0.000 0.823 24 R CB -2.730 27.567 30.300 -0.005 0.000 1.285 24 R HN 0.568 nan 8.270 nan 0.000 0.499 25 S N -1.092 114.617 115.700 0.016 0.000 2.527 25 S HA 0.136 4.603 4.470 -0.006 0.000 0.222 25 S C 1.637 176.281 174.600 0.073 0.000 0.985 25 S CA 0.716 58.939 58.200 0.038 0.000 0.921 25 S CB 0.790 64.012 63.200 0.037 0.000 0.772 25 S HN 0.944 nan 8.310 nan 0.000 0.529 26 G N 1.072 109.933 108.800 0.102 0.000 2.184 26 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.264 26 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.264 26 G C 0.125 175.239 174.900 0.357 0.000 0.975 26 G CA 0.351 45.580 45.100 0.215 0.000 0.642 26 G HN 0.673 nan 8.290 nan 0.000 0.536 27 R N -1.127 119.502 120.500 0.216 0.000 2.867 27 R HA 0.703 5.039 4.340 -0.006 0.000 0.268 27 R C -0.462 175.852 176.300 0.025 0.000 1.014 27 R CA -1.087 55.161 56.100 0.247 0.000 0.946 27 R CB 1.241 31.654 30.300 0.188 0.000 1.208 27 R HN 0.099 nan 8.270 nan 0.000 0.477 28 L N 2.594 123.838 121.223 0.036 0.000 2.287 28 L HA 0.340 4.676 4.340 -0.006 0.000 0.280 28 L C -0.390 176.622 176.870 0.237 0.000 1.055 28 L CA -0.620 54.249 54.840 0.048 0.000 0.863 28 L CB 0.847 42.947 42.059 0.068 0.000 1.245 28 L HN 0.417 nan 8.230 nan 0.000 0.432 29 E N 1.352 121.652 120.200 0.166 0.000 2.390 29 E HA 0.120 4.466 4.350 -0.006 0.000 0.261 29 E C 0.948 177.601 176.600 0.089 0.000 1.076 29 E CA -0.170 56.323 56.400 0.154 0.000 0.905 29 E CB 0.954 30.694 29.700 0.067 0.000 0.984 29 E HN 0.304 nan 8.360 nan 0.000 0.427 30 R N 1.132 121.548 120.500 -0.141 0.000 2.083 30 R HA -0.238 4.099 4.340 -0.006 0.000 0.237 30 R C 2.140 178.270 176.300 -0.282 0.000 1.137 30 R CA 1.985 57.685 56.100 -0.665 0.000 0.951 30 R CB -0.071 29.834 30.300 -0.659 0.000 0.851 30 R HN 0.526 nan 8.270 nan 0.000 0.434 31 E N 0.878 120.998 120.200 -0.134 0.000 2.051 31 E HA -0.214 4.132 4.350 -0.006 0.000 0.192 31 E C 1.719 178.303 176.600 -0.027 0.000 0.991 31 E CA 1.805 58.163 56.400 -0.071 0.000 0.799 31 E CB -0.231 29.441 29.700 -0.047 0.000 0.748 31 E HN 0.785 nan 8.360 nan 0.000 0.449 32 E N -1.323 118.878 120.200 0.002 0.000 2.152 32 E HA -0.129 4.217 4.350 -0.006 0.000 0.192 32 E C 2.153 178.776 176.600 0.038 0.000 0.983 32 E CA 1.168 57.574 56.400 0.009 0.000 0.818 32 E CB -0.652 29.049 29.700 0.002 0.000 0.758 32 E HN 0.523 nan 8.360 nan 0.000 0.467 33 F N 2.148 122.068 119.950 -0.050 0.000 2.075 33 F HA -0.127 4.397 4.527 -0.006 0.000 0.297 33 F C 2.521 178.302 175.800 -0.031 0.000 1.113 33 F CA 1.489 59.488 58.000 -0.001 0.000 1.218 33 F CB 0.034 39.106 39.000 0.121 0.000 0.984 33 F HN -0.150 nan 8.300 nan 0.000 0.472 34 R N 0.610 121.197 120.500 0.146 0.000 2.096 34 R HA -0.208 4.128 4.340 -0.006 0.000 0.240 34 R C 2.325 178.605 176.300 -0.034 0.000 1.139 34 R CA 1.454 57.579 56.100 0.041 0.000 0.952 34 R CB -1.575 28.720 30.300 -0.008 0.000 0.854 34 R HN 0.449 nan 8.270 nan 0.000 0.436 35 A N 0.843 123.639 122.820 -0.041 0.000 1.933 35 A HA -0.137 4.179 4.320 -0.006 0.000 0.218 35 A C 2.203 179.742 177.584 -0.075 0.000 1.175 35 A CA 1.068 53.075 52.037 -0.050 0.000 0.628 35 A CB -0.433 18.543 19.000 -0.040 0.000 0.814 35 A HN 0.230 nan 8.150 nan 0.000 0.444 36 L N -0.349 120.803 121.223 -0.118 0.000 2.027 36 L HA -0.124 4.212 4.340 -0.006 0.000 0.206 36 L C 2.483 179.258 176.870 -0.159 0.000 1.074 36 L CA 2.047 56.798 54.840 -0.149 0.000 0.745 36 L CB -0.951 40.980 42.059 -0.213 0.000 0.898 36 L HN 0.448 nan 8.230 nan 0.000 0.433 37 C N -0.612 118.562 119.300 -0.211 0.000 2.385 37 C HA -0.227 4.229 4.460 -0.006 0.000 0.275 37 C C 2.652 177.598 174.990 -0.073 0.000 1.207 37 C CA 1.647 60.576 59.018 -0.148 0.000 1.760 37 C CB -1.408 26.258 27.740 -0.123 0.000 2.051 37 C HN 0.645 nan 8.230 nan 0.000 0.467 38 T N -0.169 114.351 114.554 -0.057 0.000 2.746 38 T HA -0.217 4.129 4.350 -0.006 0.000 0.267 38 T C 1.698 176.375 174.700 -0.037 0.000 1.039 38 T CA 1.723 63.801 62.100 -0.036 0.000 1.142 38 T CB -0.350 68.500 68.868 -0.030 0.000 0.866 38 T HN 0.695 nan 8.240 nan 0.000 0.444 39 E N 0.516 120.687 120.200 -0.048 0.000 2.153 39 E HA -0.040 4.306 4.350 -0.006 0.000 0.194 39 E C 1.670 178.247 176.600 -0.039 0.000 0.988 39 E CA 0.674 57.048 56.400 -0.042 0.000 0.811 39 E CB -0.128 29.542 29.700 -0.049 0.000 0.746 39 E HN 0.450 nan 8.360 nan 0.000 0.466 40 L N -0.182 121.012 121.223 -0.048 0.000 2.599 40 L HA 0.167 4.503 4.340 -0.006 0.000 0.230 40 L C 0.647 177.501 176.870 -0.027 0.000 1.141 40 L CA 0.191 55.008 54.840 -0.040 0.000 0.877 40 L CB -0.087 41.941 42.059 -0.053 0.000 1.009 40 L HN 0.139 nan 8.230 nan 0.000 0.447 41 R N -1.519 118.966 120.500 -0.025 0.000 3.936 41 R HA -0.120 4.217 4.340 -0.006 0.000 0.366 41 R C -0.177 176.118 176.300 -0.009 0.000 1.158 41 R CA 0.068 56.159 56.100 -0.015 0.000 0.969 41 R CB -2.253 28.041 30.300 -0.011 0.000 1.504 41 R HN 0.099 nan 8.270 nan 0.000 0.538 42 V N 2.588 122.495 119.914 -0.012 0.000 2.614 42 V HA 0.169 4.286 4.120 -0.006 0.000 0.291 42 V C 1.225 177.324 176.094 0.007 0.000 1.049 42 V CA -0.134 62.167 62.300 0.001 0.000 1.038 42 V CB 1.154 32.977 31.823 0.001 0.000 0.980 42 V HN 0.089 nan 8.190 nan 0.000 0.481 43 R N 5.013 125.523 120.500 0.016 0.000 2.531 43 R HA 0.240 4.577 4.340 -0.006 0.000 0.273 43 R C -1.643 174.675 176.300 0.029 0.000 1.070 43 R CA -2.003 54.107 56.100 0.017 0.000 1.112 43 R CB 0.203 30.513 30.300 0.017 0.000 1.049 43 R HN 0.402 nan 8.270 nan 0.000 0.508 44 P HA -0.178 nan 4.420 nan 0.000 0.216 44 P C 0.918 178.245 177.300 0.045 0.000 1.150 44 P CA 1.756 64.875 63.100 0.032 0.000 0.843 44 P CB 0.171 31.880 31.700 0.016 0.000 0.787 45 A N -0.345 122.498 122.820 0.039 0.000 1.898 45 A HA -0.203 4.114 4.320 -0.006 0.000 0.216 45 A C 1.974 179.596 177.584 0.062 0.000 1.181 45 A CA 1.979 54.043 52.037 0.044 0.000 0.620 45 A CB -1.272 17.747 19.000 0.032 0.000 0.819 45 A HN 0.089 nan 8.150 nan 0.000 0.442 46 D N 0.156 120.594 120.400 0.064 0.000 2.097 46 D HA -0.022 4.614 4.640 -0.006 0.000 0.197 46 D C 2.298 178.678 176.300 0.133 0.000 0.984 46 D CA 1.529 55.578 54.000 0.081 0.000 0.826 46 D CB -0.553 40.286 40.800 0.065 0.000 0.973 46 D HN 0.387 nan 8.370 nan 0.000 0.460 47 A N 0.925 123.834 122.820 0.148 0.000 1.873 47 A HA -0.256 4.061 4.320 -0.006 0.000 0.218 47 A C 2.178 179.949 177.584 0.311 0.000 1.193 47 A CA 2.137 54.330 52.037 0.261 0.000 0.629 47 A CB -0.684 18.429 19.000 0.188 0.000 0.826 47 A HN 0.159 nan 8.150 nan 0.000 0.447 48 E N -0.026 120.282 120.200 0.180 0.000 2.110 48 E HA -0.051 4.295 4.350 -0.006 0.000 0.193 48 E C 2.051 178.742 176.600 0.152 0.000 0.988 48 E CA 1.510 57.999 56.400 0.149 0.000 0.804 48 E CB -0.496 29.251 29.700 0.079 0.000 0.745 48 E HN 0.487 nan 8.360 nan 0.000 0.458 49 A N -0.054 122.839 122.820 0.121 0.000 1.883 49 A HA -0.181 4.136 4.320 -0.006 0.000 0.217 49 A C 2.511 180.151 177.584 0.093 0.000 1.186 49 A CA 1.867 53.958 52.037 0.091 0.000 0.624 49 A CB -0.876 18.169 19.000 0.074 0.000 0.822 49 A HN 0.203 nan 8.150 nan 0.000 0.444 50 V N -1.522 118.480 119.914 0.146 0.000 2.358 50 V HA -0.197 3.920 4.120 -0.006 0.000 0.246 50 V C 2.256 178.368 176.094 0.031 0.000 1.047 50 V CA 1.979 64.367 62.300 0.147 0.000 1.035 50 V CB -0.865 31.130 31.823 0.286 0.000 0.658 50 V HN 0.618 nan 8.190 nan 0.000 0.452 51 F N 0.755 120.596 119.950 -0.182 0.000 2.113 51 F HA -0.205 4.319 4.527 -0.005 0.000 0.297 51 F C 2.570 178.230 175.800 -0.234 0.000 1.103 51 F CA 1.983 59.692 58.000 -0.484 0.000 1.248 51 F CB -0.219 38.469 39.000 -0.520 0.000 0.999 51 F HN 0.093 nan 8.300 nan 0.000 0.475 52 Q N -0.426 119.401 119.800 0.044 0.000 2.181 52 Q HA -0.257 4.080 4.340 -0.006 0.000 0.205 52 Q C 2.244 178.179 176.000 -0.110 0.000 0.980 52 Q CA 1.519 57.317 55.803 -0.007 0.000 0.862 52 Q CB -0.203 28.573 28.738 0.063 0.000 0.905 52 Q HN 0.186 nan 8.270 nan 0.000 0.429 53 R N 0.844 121.287 120.500 -0.096 0.000 2.066 53 R HA -0.100 4.237 4.340 -0.006 0.000 0.232 53 R C 1.850 178.060 176.300 -0.149 0.000 1.131 53 R CA 1.467 57.510 56.100 -0.094 0.000 0.955 53 R CB -0.552 29.717 30.300 -0.051 0.000 0.851 53 R HN 0.238 nan 8.270 nan 0.000 0.432 54 L N 0.051 121.139 121.223 -0.226 0.000 2.072 54 L HA -0.041 4.295 4.340 -0.006 0.000 0.205 54 L C 0.892 177.592 176.870 -0.284 0.000 1.079 54 L CA 1.003 55.703 54.840 -0.234 0.000 0.752 54 L CB -0.532 41.388 42.059 -0.230 0.000 0.906 54 L HN 0.175 nan 8.230 nan 0.000 0.436 55 D N 0.807 120.924 120.400 -0.472 0.000 2.597 55 D HA 0.105 4.741 4.640 -0.006 0.000 0.228 55 D C 1.286 177.470 176.300 -0.193 0.000 1.120 55 D CA 0.447 54.209 54.000 -0.396 0.000 1.083 55 D CB 0.757 41.202 40.800 -0.591 0.000 1.116 55 D HN 0.192 nan 8.370 nan 0.000 0.487 56 A N 3.051 125.789 122.820 -0.135 0.000 1.903 56 A HA -0.249 4.067 4.320 -0.006 0.000 0.219 56 A C 1.730 179.278 177.584 -0.059 0.000 1.191 56 A CA 2.023 54.009 52.037 -0.085 0.000 0.638 56 A CB -0.301 18.658 19.000 -0.068 0.000 0.823 56 A HN 0.587 nan 8.150 nan 0.000 0.451 57 D N -2.521 117.850 120.400 -0.049 0.000 2.328 57 D HA 0.001 4.637 4.640 -0.006 0.000 0.221 57 D C 0.323 176.615 176.300 -0.013 0.000 1.072 57 D CA -0.021 53.965 54.000 -0.024 0.000 0.850 57 D CB -0.256 40.536 40.800 -0.013 0.000 0.922 57 D HN 0.202 nan 8.370 nan 0.000 0.516 58 R N 0.850 121.338 120.500 -0.021 0.000 3.641 58 R HA -0.155 4.181 4.340 -0.006 0.000 0.286 58 R C 0.295 176.615 176.300 0.034 0.000 1.153 58 R CA 1.125 57.230 56.100 0.009 0.000 0.775 58 R CB -2.839 27.468 30.300 0.011 0.000 1.215 58 R HN 0.621 nan 8.270 nan 0.000 0.474 59 D N -0.811 119.610 120.400 0.035 0.000 2.339 59 D HA 0.090 4.726 4.640 -0.006 0.000 0.217 59 D C 1.173 177.525 176.300 0.088 0.000 1.050 59 D CA 0.876 54.906 54.000 0.051 0.000 0.856 59 D CB 0.125 40.949 40.800 0.039 0.000 0.922 59 D HN 0.436 nan 8.370 nan 0.000 0.518 60 G N -0.275 108.612 108.800 0.145 0.000 2.141 60 G HA2 0.061 4.017 3.960 -0.006 0.000 0.231 60 G HA3 0.061 4.017 3.960 -0.006 0.000 0.231 60 G C 0.211 175.302 174.900 0.319 0.000 0.984 60 G CA 0.071 45.317 45.100 0.244 0.000 0.660 60 G HN 0.984 nan 8.290 nan 0.000 0.525 61 A N -0.464 122.500 122.820 0.241 0.000 2.488 61 A HA 0.751 5.068 4.320 -0.006 0.000 0.295 61 A C -0.488 177.149 177.584 0.087 0.000 1.045 61 A CA -0.588 51.578 52.037 0.216 0.000 0.703 61 A CB 1.102 20.190 19.000 0.147 0.000 1.271 61 A HN 0.782 nan 8.150 nan 0.000 0.400 62 I N 3.046 123.655 120.570 0.064 0.000 2.312 62 I HA 0.291 4.458 4.170 -0.006 0.000 0.291 62 I C 1.197 177.469 176.117 0.257 0.000 1.031 62 I CA -0.201 61.125 61.300 0.043 0.000 1.293 62 I CB 1.485 39.474 38.000 -0.019 0.000 1.403 62 I HN 0.785 nan 8.210 nan 0.000 0.484 63 T N 1.929 116.599 114.554 0.193 0.000 2.788 63 T HA 0.123 4.469 4.350 -0.006 0.000 0.287 63 T C 0.865 175.657 174.700 0.153 0.000 1.007 63 T CA -0.292 61.939 62.100 0.218 0.000 1.005 63 T CB 0.885 69.818 68.868 0.109 0.000 1.012 63 T HN 0.456 nan 8.240 nan 0.000 0.530 64 F N 1.209 120.989 119.950 -0.284 0.000 2.234 64 F HA -0.034 4.490 4.527 -0.006 0.000 0.299 64 F C 2.597 178.312 175.800 -0.143 0.000 1.087 64 F CA 1.298 58.937 58.000 -0.602 0.000 1.340 64 F CB -0.398 38.096 39.000 -0.843 0.000 1.031 64 F HN 0.524 nan 8.300 nan 0.000 0.500 65 Q N 0.597 120.349 119.800 -0.080 0.000 2.030 65 Q HA -0.243 4.093 4.340 -0.006 0.000 0.204 65 Q C 2.153 178.079 176.000 -0.124 0.000 0.986 65 Q CA 2.205 57.952 55.803 -0.093 0.000 0.843 65 Q CB -0.648 28.083 28.738 -0.011 0.000 0.904 65 Q HN 0.578 nan 8.270 nan 0.000 0.420 66 E N -0.065 120.098 120.200 -0.061 0.000 2.051 66 E HA -0.170 4.176 4.350 -0.006 0.000 0.192 66 E C 1.807 178.377 176.600 -0.051 0.000 0.991 66 E CA 0.840 57.210 56.400 -0.050 0.000 0.799 66 E CB -0.267 29.419 29.700 -0.022 0.000 0.748 66 E HN 0.186 nan 8.360 nan 0.000 0.449 67 F N 1.251 121.091 119.950 -0.184 0.000 2.065 67 F HA -0.225 4.299 4.527 -0.006 0.000 0.298 67 F C 1.945 177.591 175.800 -0.257 0.000 1.112 67 F CA 1.808 59.711 58.000 -0.162 0.000 1.212 67 F CB -0.145 38.807 39.000 -0.079 0.000 0.975 67 F HN -0.060 nan 8.300 nan 0.000 0.476 68 A N -0.370 122.209 122.820 -0.402 0.000 2.379 68 A HA 0.170 4.487 4.320 -0.006 0.000 0.236 68 A C 1.976 179.448 177.584 -0.186 0.000 1.272 68 A CA 0.136 51.943 52.037 -0.384 0.000 0.886 68 A CB -0.778 17.871 19.000 -0.585 0.000 0.962 68 A HN 0.428 nan 8.150 nan 0.000 0.504 69 R N 0.128 120.522 120.500 -0.177 0.000 2.159 69 R HA -0.242 4.094 4.340 -0.006 0.000 0.249 69 R C 2.109 178.356 176.300 -0.087 0.000 1.136 69 R CA 2.353 58.384 56.100 -0.115 0.000 0.951 69 R CB -0.639 29.596 30.300 -0.108 0.000 0.876 69 R HN 0.481 nan 8.270 nan 0.000 0.440 70 G N -0.530 108.219 108.800 -0.086 0.000 2.402 70 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.216 70 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.216 70 G C 1.249 176.144 174.900 -0.007 0.000 1.162 70 G CA 0.653 45.721 45.100 -0.054 0.000 0.777 70 G HN 0.438 nan 8.290 nan 0.000 0.539 71 F N 1.159 121.036 119.950 -0.122 0.000 2.163 71 F HA 0.151 4.676 4.527 -0.002 0.000 0.297 71 F C 2.369 178.132 175.800 -0.061 0.000 1.094 71 F CA 0.943 58.894 58.000 -0.082 0.000 1.290 71 F CB -0.171 38.783 39.000 -0.078 0.000 1.017 71 F HN 0.033 nan 8.300 nan 0.000 0.483 72 L N 0.008 121.136 121.223 -0.157 0.000 2.056 72 L HA -0.075 4.261 4.340 -0.006 0.000 0.207 72 L C 2.771 179.512 176.870 -0.216 0.000 1.078 72 L CA 1.264 55.969 54.840 -0.226 0.000 0.749 72 L CB -1.566 40.456 42.059 -0.061 0.000 0.901 72 L HN 0.319 nan 8.230 nan 0.000 0.433 73 G N -0.483 108.228 108.800 -0.149 0.000 2.470 73 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.220 73 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.220 73 G C 1.717 176.536 174.900 -0.136 0.000 1.121 73 G CA 0.973 46.001 45.100 -0.120 0.000 0.766 73 G HN 0.504 nan 8.290 nan 0.000 0.553 74 S N -0.575 115.014 115.700 -0.185 0.000 2.558 74 S HA 0.319 4.786 4.470 -0.006 0.000 0.217 74 S C 1.124 175.604 174.600 -0.200 0.000 0.975 74 S CA -0.436 57.664 58.200 -0.166 0.000 0.912 74 S CB -0.092 63.022 63.200 -0.143 0.000 0.776 74 S HN 0.208 nan 8.310 nan 0.000 0.526 75 L N 0.000 121.063 121.223 -0.267 0.000 2.949 75 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 75 L CA 0.000 54.698 54.840 -0.237 0.000 0.813 75 L CB 0.000 41.886 42.059 -0.288 0.000 0.961 75 L HN 0.000 nan 8.230 nan 0.000 0.502