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 3f52_1_E DATA FIRST_RESID 19 DATA SEQUENCE KAPEPLLREA LGAALRSFRA DKGVTLRELA EASRVSPGYL SELERGRKEV DATA SEQUENCE SSELLASVCH ALGASVADVL IEAAGSMA 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.600 176.600 -0.000 0.000 0.000 19 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 19 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 20 A N 1.834 124.653 122.820 -0.001 0.000 2.536 20 A HA 0.529 4.849 4.320 -0.000 0.000 0.234 20 A C -1.404 176.179 177.584 -0.001 0.000 1.076 20 A CA 0.132 52.168 52.037 -0.001 0.000 0.769 20 A CB -0.911 18.088 19.000 -0.001 0.000 1.020 20 A HN 0.736 nan 8.150 nan 0.000 0.508 21 P HA 0.071 nan 4.420 nan 0.000 0.266 21 P C -0.419 176.880 177.300 -0.001 0.000 1.193 21 P CA -0.022 63.077 63.100 -0.001 0.000 0.770 21 P CB 0.344 32.043 31.700 -0.002 0.000 0.836 22 E N 2.485 122.685 120.200 -0.000 0.000 2.415 22 E HA 0.110 4.460 4.350 -0.000 0.000 0.262 22 E C -1.924 174.676 176.600 -0.000 0.000 1.038 22 E CA -1.400 55.000 56.400 0.000 0.000 0.921 22 E CB -0.878 28.822 29.700 0.001 0.000 0.950 22 E HN 0.367 nan 8.360 nan 0.000 0.438 23 P HA 0.004 nan 4.420 nan 0.000 0.265 23 P C -0.254 177.046 177.300 -0.000 0.000 1.187 23 P CA 0.306 63.406 63.100 0.000 0.000 0.766 23 P CB 0.399 32.100 31.700 0.002 0.000 0.820 24 L N 2.981 124.202 121.223 -0.002 0.000 2.399 24 L HA 0.148 4.488 4.340 -0.000 0.000 0.266 24 L C 1.846 178.715 176.870 -0.002 0.000 1.114 24 L CA -0.735 54.103 54.840 -0.003 0.000 0.804 24 L CB 0.495 42.550 42.059 -0.006 0.000 1.146 24 L HN 0.340 nan 8.230 nan 0.000 0.451 25 L N 2.657 123.879 121.223 -0.002 0.000 2.021 25 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 25 L C 2.768 179.636 176.870 -0.004 0.000 1.074 25 L CA 2.091 56.931 54.840 -0.001 0.000 0.760 25 L CB -0.625 41.433 42.059 -0.001 0.000 0.889 25 L HN 0.758 nan 8.230 nan 0.000 0.433 26 R N -0.872 119.623 120.500 -0.008 0.000 2.120 26 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 26 R C 1.925 178.215 176.300 -0.016 0.000 1.123 26 R CA 1.645 57.736 56.100 -0.015 0.000 0.975 26 R CB -0.900 29.387 30.300 -0.022 0.000 0.866 26 R HN 0.485 nan 8.270 nan 0.000 0.446 27 E N 1.213 121.405 120.200 -0.012 0.000 2.051 27 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 27 E C 2.246 178.846 176.600 -0.000 0.000 0.991 27 E CA 1.290 57.684 56.400 -0.009 0.000 0.799 27 E CB -0.147 29.549 29.700 -0.007 0.000 0.748 27 E HN 0.527 nan 8.360 nan 0.000 0.449 28 A N 1.047 123.869 122.820 0.004 0.000 1.873 28 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 28 A C 2.144 179.739 177.584 0.018 0.000 1.186 28 A CA 0.926 52.971 52.037 0.013 0.000 0.616 28 A CB -0.525 18.482 19.000 0.013 0.000 0.823 28 A HN 0.164 nan 8.150 nan 0.000 0.442 29 L N 0.115 121.343 121.223 0.008 0.000 2.046 29 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 29 L C 2.528 179.402 176.870 0.006 0.000 1.077 29 L CA 2.088 56.930 54.840 0.004 0.000 0.747 29 L CB -1.072 40.982 42.059 -0.008 0.000 0.896 29 L HN 0.358 nan 8.230 nan 0.000 0.432 30 G N -1.460 107.339 108.800 -0.001 0.000 2.418 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 30 G C 1.621 176.532 174.900 0.019 0.000 1.158 30 G CA 0.796 45.894 45.100 -0.003 0.000 0.771 30 G HN 0.579 nan 8.290 nan 0.000 0.545 31 A N 1.106 123.941 122.820 0.025 0.000 1.933 31 A HA 0.289 4.609 4.320 -0.000 0.000 0.218 31 A C 2.808 180.436 177.584 0.074 0.000 1.175 31 A CA 2.187 54.246 52.037 0.038 0.000 0.628 31 A CB -0.735 18.282 19.000 0.028 0.000 0.814 31 A HN 0.747 nan 8.150 nan 0.000 0.444 32 A N -0.120 122.756 122.820 0.094 0.000 1.858 32 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 32 A C 2.173 179.916 177.584 0.265 0.000 1.190 32 A CA 1.513 53.663 52.037 0.189 0.000 0.617 32 A CB -0.694 18.400 19.000 0.155 0.000 0.827 32 A HN 0.462 nan 8.150 nan 0.000 0.443 33 L N -0.982 120.314 121.223 0.121 0.000 2.042 33 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 33 L C 2.833 179.787 176.870 0.140 0.000 1.076 33 L CA 1.935 56.831 54.840 0.094 0.000 0.749 33 L CB -0.472 41.601 42.059 0.024 0.000 0.893 33 L HN 0.476 nan 8.230 nan 0.000 0.432 34 R N 0.072 120.631 120.500 0.099 0.000 2.091 34 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 34 R C 2.601 178.955 176.300 0.089 0.000 1.136 34 R CA 1.916 58.062 56.100 0.077 0.000 0.959 34 R CB -0.214 30.113 30.300 0.045 0.000 0.856 34 R HN 0.483 nan 8.270 nan 0.000 0.437 35 S N -0.506 115.258 115.700 0.106 0.000 2.383 35 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 35 S C 1.858 176.478 174.600 0.033 0.000 1.026 35 S CA 0.837 59.066 58.200 0.049 0.000 0.981 35 S CB -0.486 62.720 63.200 0.011 0.000 0.818 35 S HN 0.334 nan 8.310 nan 0.000 0.472 36 F N 2.148 122.098 119.950 0.001 0.000 2.186 36 F HA 0.165 4.692 4.527 -0.001 0.000 0.299 36 F C 2.823 178.623 175.800 -0.000 0.000 1.090 36 F CA 1.301 59.301 58.000 0.000 0.000 1.307 36 F CB -0.366 38.635 39.000 0.002 0.000 1.019 36 F HN 0.185 nan 8.300 nan 0.000 0.489 37 R N 0.361 120.974 120.500 0.187 0.000 2.075 37 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 37 R C 2.328 178.662 176.300 0.057 0.000 1.126 37 R CA 1.283 57.445 56.100 0.102 0.000 0.963 37 R CB -0.456 29.892 30.300 0.080 0.000 0.858 37 R HN 0.226 nan 8.270 nan 0.000 0.435 38 A N 1.066 123.911 122.820 0.041 0.000 1.902 38 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 38 A C 1.624 179.204 177.584 -0.006 0.000 1.181 38 A CA 1.788 53.832 52.037 0.013 0.000 0.623 38 A CB -0.490 18.513 19.000 0.004 0.000 0.818 38 A HN 0.375 nan 8.150 nan 0.000 0.443 39 D N -0.514 119.870 120.400 -0.026 0.000 2.149 39 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 39 D C 1.785 178.071 176.300 -0.024 0.000 0.990 39 D CA 1.296 55.264 54.000 -0.053 0.000 0.839 39 D CB -0.162 40.561 40.800 -0.128 0.000 0.948 39 D HN 0.492 nan 8.370 nan 0.000 0.460 40 K N -0.458 119.945 120.400 0.005 0.000 2.459 40 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 40 K C 0.774 177.380 176.600 0.011 0.000 1.030 40 K CA 0.543 56.840 56.287 0.015 0.000 1.026 40 K CB 0.314 32.839 32.500 0.041 0.000 0.809 40 K HN 0.166 nan 8.250 nan 0.000 0.504 41 G N 1.178 109.983 108.800 0.009 0.000 2.198 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 41 G C -0.153 174.754 174.900 0.012 0.000 1.025 41 G CA 0.274 45.378 45.100 0.007 0.000 0.769 41 G HN 0.145 nan 8.290 nan 0.000 0.507 42 V N 1.232 121.158 119.914 0.019 0.000 2.481 42 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 42 V C 1.197 177.304 176.094 0.022 0.000 1.042 42 V CA 0.046 62.358 62.300 0.021 0.000 0.928 42 V CB 1.597 33.436 31.823 0.028 0.000 0.986 42 V HN 0.727 nan 8.190 nan 0.000 0.462 43 T N 2.000 116.566 114.554 0.020 0.000 2.849 43 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 43 T C 1.057 175.772 174.700 0.025 0.000 1.004 43 T CA -0.371 61.741 62.100 0.020 0.000 1.021 43 T CB 1.007 69.884 68.868 0.016 0.000 1.013 43 T HN 0.374 nan 8.240 nan 0.000 0.527 44 L N 1.260 122.498 121.223 0.025 0.000 1.990 44 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 44 L C 2.845 179.735 176.870 0.033 0.000 1.072 44 L CA 1.805 56.663 54.840 0.030 0.000 0.755 44 L CB -0.562 41.512 42.059 0.026 0.000 0.889 44 L HN 0.737 nan 8.230 nan 0.000 0.432 45 R N 0.013 120.529 120.500 0.027 0.000 2.081 45 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 45 R C 1.947 178.262 176.300 0.025 0.000 1.131 45 R CA 1.801 57.916 56.100 0.026 0.000 0.960 45 R CB -1.513 28.800 30.300 0.021 0.000 0.856 45 R HN 0.528 nan 8.270 nan 0.000 0.436 46 E N 0.805 121.019 120.200 0.023 0.000 2.058 46 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 46 E C 1.968 178.583 176.600 0.025 0.000 0.997 46 E CA 1.237 57.650 56.400 0.021 0.000 0.801 46 E CB -0.232 29.479 29.700 0.019 0.000 0.746 46 E HN 0.092 nan 8.360 nan 0.000 0.450 47 L N 0.908 122.150 121.223 0.031 0.000 2.056 47 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 47 L C 2.176 179.070 176.870 0.041 0.000 1.078 47 L CA 1.841 56.703 54.840 0.037 0.000 0.749 47 L CB -0.676 41.409 42.059 0.043 0.000 0.901 47 L HN 0.037 nan 8.230 nan 0.000 0.433 48 A N 0.215 123.062 122.820 0.045 0.000 1.865 48 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 48 A C 2.127 179.730 177.584 0.031 0.000 1.191 48 A CA 2.007 54.075 52.037 0.051 0.000 0.623 48 A CB -0.868 18.166 19.000 0.056 0.000 0.826 48 A HN 0.716 nan 8.150 nan 0.000 0.444 49 E N 0.008 120.222 120.200 0.025 0.000 2.085 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 49 E C 2.056 178.666 176.600 0.016 0.000 0.994 49 E CA 1.232 57.641 56.400 0.016 0.000 0.801 49 E CB -0.566 29.142 29.700 0.014 0.000 0.743 49 E HN 0.486 nan 8.360 nan 0.000 0.453 50 A N 1.361 124.194 122.820 0.022 0.000 1.940 50 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 50 A C 2.279 179.881 177.584 0.030 0.000 1.176 50 A CA 1.824 53.877 52.037 0.026 0.000 0.631 50 A CB -0.484 18.533 19.000 0.028 0.000 0.814 50 A HN 0.276 nan 8.150 nan 0.000 0.446 51 S N -1.083 114.633 115.700 0.027 0.000 2.593 51 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 51 S C 0.332 174.926 174.600 -0.010 0.000 0.966 51 S CA -0.003 58.209 58.200 0.021 0.000 0.914 51 S CB 0.073 63.294 63.200 0.035 0.000 0.776 51 S HN 0.514 nan 8.310 nan 0.000 0.523 52 R N 0.142 120.634 120.500 -0.013 0.000 3.651 52 R HA -0.121 4.219 4.340 -0.000 0.000 0.292 52 R C -0.267 175.991 176.300 -0.071 0.000 1.161 52 R CA 0.780 56.859 56.100 -0.034 0.000 0.787 52 R CB -2.984 27.293 30.300 -0.038 0.000 1.249 52 R HN 0.503 nan 8.270 nan 0.000 0.476 53 V N -3.044 116.835 119.914 -0.058 0.000 3.074 53 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 53 V C 0.815 176.910 176.094 0.001 0.000 1.117 53 V CA -0.453 61.790 62.300 -0.096 0.000 1.014 53 V CB 2.375 34.104 31.823 -0.158 0.000 1.057 53 V HN 0.320 nan 8.190 nan 0.000 0.438 54 S N 1.854 117.573 115.700 0.031 0.000 2.585 54 S HA 0.388 4.858 4.470 -0.000 0.000 0.273 54 S C -1.240 173.425 174.600 0.108 0.000 1.339 54 S CA -0.322 57.919 58.200 0.068 0.000 1.028 54 S CB 0.829 64.071 63.200 0.071 0.000 0.906 54 S HN 0.822 nan 8.310 nan 0.000 0.528 55 P HA -0.043 nan 4.420 nan 0.000 0.218 55 P C 1.649 178.990 177.300 0.069 0.000 1.148 55 P CA 1.757 64.897 63.100 0.067 0.000 0.822 55 P CB -0.628 31.097 31.700 0.043 0.000 0.784 56 G N -0.751 108.090 108.800 0.069 0.000 2.418 56 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 56 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 56 G C 1.652 176.588 174.900 0.059 0.000 1.158 56 G CA 0.695 45.827 45.100 0.054 0.000 0.771 56 G HN 0.239 nan 8.290 nan 0.000 0.545 57 Y N 0.626 120.929 120.300 0.004 0.000 2.145 57 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 57 Y C 2.507 178.409 175.900 0.004 0.000 1.145 57 Y CA 1.723 59.825 58.100 0.004 0.000 1.148 57 Y CB -0.296 38.166 38.460 0.003 0.000 0.981 57 Y HN 0.140 nan 8.280 nan 0.000 0.507 58 L N -0.256 121.069 121.223 0.171 0.000 2.046 58 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 58 L C 2.703 179.554 176.870 -0.031 0.000 1.077 58 L CA 2.251 57.141 54.840 0.083 0.000 0.747 58 L CB -1.358 40.773 42.059 0.120 0.000 0.896 58 L HN 0.387 nan 8.230 nan 0.000 0.432 59 S N -0.800 114.889 115.700 -0.019 0.000 2.356 59 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 59 S C 1.904 176.460 174.600 -0.073 0.000 1.032 59 S CA 1.661 59.843 58.200 -0.030 0.000 1.005 59 S CB -0.309 62.884 63.200 -0.011 0.000 0.867 59 S HN 0.639 nan 8.310 nan 0.000 0.449 60 E N 0.252 120.380 120.200 -0.120 0.000 2.110 60 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 60 E C 2.045 178.522 176.600 -0.204 0.000 0.988 60 E CA 1.222 57.528 56.400 -0.157 0.000 0.804 60 E CB -0.272 29.321 29.700 -0.178 0.000 0.745 60 E HN 0.410 nan 8.360 nan 0.000 0.458 61 L N 1.698 122.737 121.223 -0.306 0.000 2.012 61 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 61 L C 1.832 178.636 176.870 -0.111 0.000 1.073 61 L CA 1.901 56.594 54.840 -0.245 0.000 0.748 61 L CB -0.322 41.580 42.059 -0.262 0.000 0.891 61 L HN 0.039 nan 8.230 nan 0.000 0.431 62 E N -0.677 119.478 120.200 -0.076 0.000 2.153 62 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 62 E C 1.971 178.553 176.600 -0.030 0.000 0.988 62 E CA 0.954 57.335 56.400 -0.031 0.000 0.811 62 E CB -0.096 29.597 29.700 -0.010 0.000 0.746 62 E HN 0.495 nan 8.360 nan 0.000 0.466 63 R N -0.429 120.043 120.500 -0.045 0.000 2.310 63 R HA 0.062 4.402 4.340 -0.000 0.000 0.202 63 R C 0.762 177.039 176.300 -0.038 0.000 0.933 63 R CA 0.457 56.536 56.100 -0.036 0.000 1.054 63 R CB 0.523 30.802 30.300 -0.036 0.000 0.985 63 R HN 0.198 nan 8.270 nan 0.000 0.489 64 G N 1.717 110.488 108.800 -0.048 0.000 2.182 64 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 64 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 64 G C 0.494 175.364 174.900 -0.049 0.000 1.042 64 G CA -0.115 44.960 45.100 -0.042 0.000 0.775 64 G HN 0.215 nan 8.290 nan 0.000 0.501 65 R N -0.712 119.744 120.500 -0.073 0.000 2.543 65 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 65 R C 0.339 176.582 176.300 -0.096 0.000 1.002 65 R CA 0.058 56.116 56.100 -0.071 0.000 1.106 65 R CB 0.607 30.868 30.300 -0.065 0.000 1.280 65 R HN 0.297 nan 8.270 nan 0.000 0.549 66 K N 1.255 121.580 120.400 -0.124 0.000 2.443 66 K HA 0.283 4.603 4.320 -0.000 0.000 0.252 66 K C -0.474 176.084 176.600 -0.071 0.000 0.933 66 K CA -0.607 55.600 56.287 -0.133 0.000 0.792 66 K CB 2.704 35.011 32.500 -0.321 0.000 1.185 66 K HN -0.144 nan 8.250 nan 0.000 0.425 67 E N 2.035 122.222 120.200 -0.022 0.000 2.152 67 E HA 0.127 4.477 4.350 -0.000 0.000 0.285 67 E C -0.595 176.029 176.600 0.040 0.000 1.043 67 E CA -0.374 56.028 56.400 0.004 0.000 0.839 67 E CB 1.806 31.512 29.700 0.010 0.000 1.069 67 E HN 0.203 nan 8.360 nan 0.000 0.399 68 V N 3.414 123.356 119.914 0.046 0.000 2.481 68 V HA 0.193 4.313 4.120 -0.000 0.000 0.286 68 V C 0.349 176.480 176.094 0.061 0.000 1.042 68 V CA -0.426 61.931 62.300 0.096 0.000 0.928 68 V CB 1.638 33.519 31.823 0.098 0.000 0.986 68 V HN 0.792 nan 8.190 nan 0.000 0.462 69 S N 4.650 120.387 115.700 0.061 0.000 2.584 69 S HA 0.100 4.570 4.470 -0.000 0.000 0.270 69 S C 1.252 175.864 174.600 0.021 0.000 1.346 69 S CA 0.370 58.588 58.200 0.030 0.000 1.018 69 S CB 1.165 64.377 63.200 0.019 0.000 0.899 69 S HN 0.861 nan 8.310 nan 0.000 0.542 70 S N 1.609 117.315 115.700 0.009 0.000 2.383 70 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 70 S C 1.718 176.317 174.600 -0.002 0.000 1.030 70 S CA 1.724 59.925 58.200 0.002 0.000 1.002 70 S CB -0.578 62.621 63.200 -0.002 0.000 0.829 70 S HN 0.845 nan 8.310 nan 0.000 0.467 71 E N 0.907 121.104 120.200 -0.004 0.000 2.072 71 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 71 E C 1.976 178.569 176.600 -0.011 0.000 0.985 71 E CA 0.457 56.849 56.400 -0.013 0.000 0.801 71 E CB -0.270 29.419 29.700 -0.018 0.000 0.750 71 E HN 0.264 nan 8.360 nan 0.000 0.452 72 L N 0.354 121.576 121.223 -0.002 0.000 2.109 72 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 72 L C 1.971 178.855 176.870 0.024 0.000 1.086 72 L CA 1.188 56.030 54.840 0.004 0.000 0.760 72 L CB -0.502 41.562 42.059 0.007 0.000 0.910 72 L HN 0.190 nan 8.230 nan 0.000 0.437 73 L N 0.099 121.337 121.223 0.026 0.000 2.042 73 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 73 L C 2.495 179.366 176.870 0.000 0.000 1.076 73 L CA 2.147 56.996 54.840 0.015 0.000 0.749 73 L CB -1.131 40.930 42.059 0.003 0.000 0.893 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 A N -1.578 121.241 122.820 -0.002 0.000 1.933 74 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 74 A C 2.396 179.994 177.584 0.023 0.000 1.175 74 A CA 1.984 54.021 52.037 -0.000 0.000 0.628 74 A CB -0.931 18.063 19.000 -0.011 0.000 0.814 74 A HN 0.543 nan 8.150 nan 0.000 0.444 75 S N -0.492 115.217 115.700 0.015 0.000 2.356 75 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 75 S C 1.915 176.552 174.600 0.062 0.000 1.032 75 S CA 1.450 59.670 58.200 0.032 0.000 1.005 75 S CB -0.456 62.746 63.200 0.003 0.000 0.867 75 S HN 0.361 nan 8.310 nan 0.000 0.449 76 V N 1.089 121.027 119.914 0.041 0.000 2.343 76 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 76 V C 2.464 178.569 176.094 0.019 0.000 1.051 76 V CA 1.503 63.827 62.300 0.039 0.000 1.036 76 V CB -0.956 30.895 31.823 0.046 0.000 0.654 76 V HN 0.584 nan 8.190 nan 0.000 0.451 77 C N -0.721 118.576 119.300 -0.005 0.000 2.432 77 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 77 C C 2.693 177.687 174.990 0.006 0.000 1.249 77 C CA 1.201 60.191 59.018 -0.046 0.000 1.725 77 C CB -1.419 26.269 27.740 -0.087 0.000 2.028 77 C HN 0.678 nan 8.230 nan 0.000 0.477 78 H N 1.167 120.218 119.070 -0.032 0.000 2.353 78 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 78 H C 2.275 177.601 175.328 -0.003 0.000 1.103 78 H CA 2.096 58.135 56.048 -0.015 0.000 1.293 78 H CB -0.189 29.565 29.762 -0.013 0.000 1.372 78 H HN 0.432 nan 8.280 nan 0.000 0.501 79 A N 0.877 123.723 122.820 0.042 0.000 1.972 79 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 79 A C 2.669 180.234 177.584 -0.031 0.000 1.169 79 A CA 1.082 53.120 52.037 0.000 0.000 0.635 79 A CB -0.660 18.368 19.000 0.046 0.000 0.810 79 A HN 0.439 nan 8.150 nan 0.000 0.446 80 L N -1.310 119.902 121.223 -0.017 0.000 2.492 80 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 80 L C 1.666 178.534 176.870 -0.003 0.000 1.132 80 L CA 0.537 55.383 54.840 0.010 0.000 0.850 80 L CB -0.208 41.875 42.059 0.039 0.000 0.966 80 L HN 0.574 nan 8.230 nan 0.000 0.454 81 G N 0.399 109.154 108.800 -0.077 0.000 2.176 81 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 81 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 81 G C 0.171 175.066 174.900 -0.008 0.000 1.024 81 G CA 0.213 45.262 45.100 -0.085 0.000 0.755 81 G HN 0.514 nan 8.290 nan 0.000 0.507 82 A N -0.295 122.518 122.820 -0.011 0.000 2.340 82 A HA 0.921 5.241 4.320 -0.000 0.000 0.331 82 A C 0.590 178.139 177.584 -0.058 0.000 1.140 82 A CA 0.563 52.594 52.037 -0.011 0.000 0.801 82 A CB 1.184 20.088 19.000 -0.161 0.000 1.234 82 A HN 1.874 nan 8.150 nan 0.000 0.469 83 S N 0.790 116.467 115.700 -0.037 0.000 2.601 83 S HA 0.323 4.793 4.470 -0.000 0.000 0.271 83 S C 0.988 175.522 174.600 -0.109 0.000 1.305 83 S CA -0.181 57.995 58.200 -0.041 0.000 1.022 83 S CB 1.063 64.262 63.200 -0.002 0.000 0.940 83 S HN 0.766 nan 8.310 nan 0.000 0.525 84 V N 2.377 122.244 119.914 -0.078 0.000 2.407 84 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 84 V C 2.941 178.988 176.094 -0.079 0.000 1.055 84 V CA 2.230 64.473 62.300 -0.095 0.000 1.049 84 V CB -1.802 29.989 31.823 -0.053 0.000 0.662 84 V HN 1.034 nan 8.190 nan 0.000 0.455 85 A N 0.109 122.905 122.820 -0.040 0.000 1.883 85 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 85 A C 2.010 179.593 177.584 -0.001 0.000 1.186 85 A CA 2.261 54.290 52.037 -0.014 0.000 0.624 85 A CB -0.634 18.368 19.000 0.003 0.000 0.822 85 A HN 0.540 nan 8.150 nan 0.000 0.444 86 D N -0.520 119.881 120.400 0.003 0.000 2.144 86 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 86 D C 2.085 178.431 176.300 0.077 0.000 0.978 86 D CA 1.288 55.345 54.000 0.094 0.000 0.833 86 D CB -0.421 40.498 40.800 0.199 0.000 0.961 86 D HN 0.215 nan 8.370 nan 0.000 0.470 87 V N 1.076 120.842 119.914 -0.247 0.000 2.343 87 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 87 V C 2.451 178.508 176.094 -0.062 0.000 1.051 87 V CA 1.010 63.100 62.300 -0.351 0.000 1.036 87 V CB -0.390 31.111 31.823 -0.537 0.000 0.654 87 V HN 0.136 nan 8.190 nan 0.000 0.451 88 L N -0.332 120.862 121.223 -0.049 0.000 2.046 88 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 88 L C 2.118 179.004 176.870 0.026 0.000 1.077 88 L CA 1.808 56.643 54.840 -0.008 0.000 0.747 88 L CB -0.562 41.489 42.059 -0.013 0.000 0.896 88 L HN 0.262 nan 8.230 nan 0.000 0.432 89 I N -0.502 120.094 120.570 0.043 0.000 2.315 89 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 89 I C 2.392 178.555 176.117 0.077 0.000 1.117 89 I CA 1.265 62.598 61.300 0.055 0.000 1.404 89 I CB -0.237 37.796 38.000 0.056 0.000 1.071 89 I HN 0.376 nan 8.210 nan 0.000 0.419 90 E N 0.910 121.189 120.200 0.131 0.000 2.077 90 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 90 E C 2.178 178.838 176.600 0.100 0.000 0.989 90 E CA 1.646 58.136 56.400 0.151 0.000 0.800 90 E CB -0.472 29.420 29.700 0.320 0.000 0.746 90 E HN 0.506 nan 8.360 nan 0.000 0.452 91 A N 0.745 123.615 122.820 0.084 0.000 1.940 91 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 91 A C 2.431 180.036 177.584 0.036 0.000 1.176 91 A CA 2.093 54.160 52.037 0.051 0.000 0.631 91 A CB -1.009 18.009 19.000 0.030 0.000 0.814 91 A HN 0.386 nan 8.150 nan 0.000 0.446 92 A N -0.497 122.344 122.820 0.034 0.000 1.978 92 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 92 A C 2.302 179.900 177.584 0.024 0.000 1.170 92 A CA 1.814 53.866 52.037 0.025 0.000 0.636 92 A CB -1.260 17.755 19.000 0.023 0.000 0.810 92 A HN 0.809 nan 8.150 nan 0.000 0.448 93 G N -1.481 107.337 108.800 0.030 0.000 2.559 93 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 93 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 93 G C 1.192 176.104 174.900 0.020 0.000 1.126 93 G CA 1.053 46.168 45.100 0.024 0.000 0.778 93 G HN 0.474 nan 8.290 nan 0.000 0.543 94 S N 0.151 115.865 115.700 0.023 0.000 2.575 94 S HA 0.261 4.731 4.470 -0.000 0.000 0.237 94 S C 1.636 176.244 174.600 0.013 0.000 0.975 94 S CA -0.388 57.823 58.200 0.017 0.000 0.960 94 S CB 0.204 63.417 63.200 0.021 0.000 0.822 94 S HN 0.151 nan 8.310 nan 0.000 0.472 95 M N 0.958 120.566 119.600 0.012 0.000 2.509 95 M HA 0.338 4.818 4.480 -0.000 0.000 0.250 95 M C 0.983 177.287 176.300 0.007 0.000 1.132 95 M CA 0.094 55.399 55.300 0.009 0.000 1.080 95 M CB -0.964 31.641 32.600 0.009 0.000 1.408 95 M HN 0.284 nan 8.290 nan 0.000 0.484 96 A N 0.000 122.824 122.820 0.007 0.000 2.254 96 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 96 A CA 0.000 52.040 52.037 0.005 0.000 0.836 96 A CB 0.000 19.003 19.000 0.005 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486