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 3o6t_1_D DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPSKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVVPNL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.026 0.000 1.055 7 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 7 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 8 A N 2.851 125.655 122.820 -0.027 0.000 1.898 8 A HA 0.248 4.576 4.320 0.013 0.000 0.216 8 A C 1.640 179.207 177.584 -0.027 0.000 1.181 8 A CA 1.793 53.815 52.037 -0.025 0.000 0.620 8 A CB -1.439 17.546 19.000 -0.025 0.000 0.819 8 A HN 1.149 nan 8.150 nan 0.000 0.442 9 T N -0.818 113.717 114.554 -0.032 0.000 2.856 9 T HA 0.466 4.824 4.350 0.013 0.000 0.306 9 T C 0.131 174.815 174.700 -0.026 0.000 1.062 9 T CA 0.060 62.141 62.100 -0.031 0.000 1.083 9 T CB 0.365 69.209 68.868 -0.041 0.000 0.984 9 T HN 0.761 nan 8.240 nan 0.000 0.542 10 I N -1.737 118.819 120.570 -0.023 0.000 2.740 10 I HA 0.693 4.871 4.170 0.013 0.000 0.303 10 I C -0.479 175.636 176.117 -0.003 0.000 1.044 10 I CA -1.534 59.756 61.300 -0.018 0.000 1.064 10 I CB 2.125 40.108 38.000 -0.029 0.000 1.249 10 I HN 0.721 nan 8.210 nan 0.000 0.433 11 K N 5.039 125.445 120.400 0.010 0.000 2.213 11 K HA 0.658 4.986 4.320 0.013 0.000 0.270 11 K C -1.035 175.579 176.600 0.023 0.000 1.002 11 K CA -0.647 55.663 56.287 0.037 0.000 0.868 11 K CB 1.636 34.169 32.500 0.054 0.000 1.093 11 K HN 0.710 nan 8.250 nan 0.000 0.454 12 V N 0.598 120.530 119.914 0.030 0.000 2.769 12 V HA 0.687 4.815 4.120 0.013 0.000 0.312 12 V C -0.325 175.805 176.094 0.060 0.000 1.061 12 V CA -0.536 61.787 62.300 0.038 0.000 0.931 12 V CB 1.336 33.178 31.823 0.032 0.000 1.010 12 V HN 0.950 nan 8.190 nan 0.000 0.433 13 T N -0.829 113.769 114.554 0.074 0.000 2.905 13 T HA 0.479 4.837 4.350 0.013 0.000 0.283 13 T C 0.407 175.156 174.700 0.082 0.000 1.031 13 T CA -0.213 61.915 62.100 0.047 0.000 1.002 13 T CB 1.663 70.544 68.868 0.022 0.000 1.200 13 T HN 0.566 nan 8.240 nan 0.000 0.560 14 D N 0.520 120.934 120.400 0.024 0.000 2.123 14 D HA -0.024 4.623 4.640 0.013 0.000 0.196 14 D C 2.312 178.648 176.300 0.061 0.000 0.992 14 D CA 1.802 55.811 54.000 0.015 0.000 0.833 14 D CB -0.688 40.104 40.800 -0.013 0.000 0.954 14 D HN 0.708 nan 8.370 nan 0.000 0.455 15 A N 0.343 123.191 122.820 0.047 0.000 1.933 15 A HA -0.132 4.196 4.320 0.013 0.000 0.218 15 A C 2.146 179.764 177.584 0.058 0.000 1.175 15 A CA 2.102 54.165 52.037 0.044 0.000 0.628 15 A CB -0.417 18.598 19.000 0.025 0.000 0.814 15 A HN 0.298 nan 8.150 nan 0.000 0.444 16 S N -2.300 113.441 115.700 0.068 0.000 2.556 16 S HA 0.137 4.615 4.470 0.013 0.000 0.216 16 S C 1.367 176.005 174.600 0.064 0.000 0.970 16 S CA 0.168 58.398 58.200 0.051 0.000 0.912 16 S CB -0.597 62.618 63.200 0.025 0.000 0.790 16 S HN 0.329 nan 8.310 nan 0.000 0.504 17 F N 2.705 122.630 119.950 -0.042 0.000 2.134 17 F HA 0.102 4.621 4.527 -0.013 0.000 0.299 17 F C 2.529 178.282 175.800 -0.079 0.000 1.097 17 F CA 1.049 59.007 58.000 -0.070 0.000 1.264 17 F CB -0.698 38.282 39.000 -0.034 0.000 1.001 17 F HN 0.371 nan 8.300 nan 0.000 0.479 18 A N -0.994 121.870 122.820 0.074 0.000 1.877 18 A HA -0.173 4.155 4.320 0.013 0.000 0.216 18 A C 2.219 179.767 177.584 -0.061 0.000 1.186 18 A CA 2.342 54.388 52.037 0.015 0.000 0.620 18 A CB -1.306 17.726 19.000 0.054 0.000 0.822 18 A HN 0.387 nan 8.150 nan 0.000 0.443 19 T N -0.070 114.452 114.554 -0.053 0.000 2.732 19 T HA -0.078 4.280 4.350 0.013 0.000 0.261 19 T C 1.526 176.157 174.700 -0.115 0.000 1.040 19 T CA 1.459 63.519 62.100 -0.066 0.000 1.145 19 T CB -0.385 68.461 68.868 -0.038 0.000 0.866 19 T HN 0.443 nan 8.240 nan 0.000 0.427 20 D N 0.431 120.740 120.400 -0.151 0.000 2.144 20 D HA -0.016 4.632 4.640 0.013 0.000 0.200 20 D C 2.063 178.187 176.300 -0.294 0.000 0.978 20 D CA 0.766 54.651 54.000 -0.192 0.000 0.833 20 D CB -0.100 40.598 40.800 -0.169 0.000 0.961 20 D HN 0.257 nan 8.370 nan 0.000 0.470 21 V N -0.099 119.522 119.914 -0.489 0.000 2.854 21 V HA 0.055 4.183 4.120 0.013 0.000 0.236 21 V C 2.420 178.228 176.094 -0.476 0.000 1.157 21 V CA 0.139 62.057 62.300 -0.636 0.000 1.187 21 V CB -0.206 30.813 31.823 -1.340 0.000 0.949 21 V HN 0.070 nan 8.190 nan 0.000 0.488 22 L N 1.402 122.353 121.223 -0.453 0.000 2.083 22 L HA -0.103 4.245 4.340 0.013 0.000 0.209 22 L C 2.296 179.109 176.870 -0.094 0.000 1.083 22 L CA 2.044 56.756 54.840 -0.213 0.000 0.752 22 L CB -0.641 41.367 42.059 -0.085 0.000 0.899 22 L HN 0.544 nan 8.230 nan 0.000 0.433 23 S N -1.979 113.663 115.700 -0.096 0.000 2.556 23 S HA 0.032 4.510 4.470 0.013 0.000 0.216 23 S C 0.910 175.478 174.600 -0.054 0.000 0.970 23 S CA -0.341 57.827 58.200 -0.053 0.000 0.912 23 S CB -0.019 63.161 63.200 -0.034 0.000 0.790 23 S HN 0.282 nan 8.310 nan 0.000 0.504 24 S N 1.705 117.357 115.700 -0.080 0.000 2.533 24 S HA 0.194 4.672 4.470 0.013 0.000 0.282 24 S C 1.018 175.598 174.600 -0.034 0.000 1.304 24 S CA -0.388 57.775 58.200 -0.062 0.000 1.063 24 S CB 0.527 63.675 63.200 -0.086 0.000 0.881 24 S HN 0.469 nan 8.310 nan 0.000 0.493 25 N N 3.881 122.567 118.700 -0.024 0.000 2.142 25 N HA -0.047 4.701 4.740 0.013 0.000 0.186 25 N C 0.560 176.065 175.510 -0.008 0.000 1.023 25 N CA 1.116 54.160 53.050 -0.012 0.000 0.852 25 N CB -0.077 38.404 38.487 -0.010 0.000 0.998 25 N HN 0.660 nan 8.380 nan 0.000 0.424 26 K N 0.595 120.986 120.400 -0.013 0.000 2.295 26 K HA 0.164 4.492 4.320 0.013 0.000 0.270 26 K C -2.478 174.119 176.600 -0.005 0.000 1.011 26 K CA -1.906 54.375 56.287 -0.010 0.000 0.953 26 K CB 0.726 33.216 32.500 -0.016 0.000 0.956 26 K HN -0.001 nan 8.250 nan 0.000 0.477 27 P HA 0.004 nan 4.420 nan 0.000 0.268 27 P C -1.230 176.079 177.300 0.016 0.000 1.205 27 P CA -0.273 62.838 63.100 0.020 0.000 0.771 27 P CB 0.716 32.428 31.700 0.019 0.000 0.858 28 V N 4.024 123.961 119.914 0.039 0.000 2.487 28 V HA 0.287 4.415 4.120 0.013 0.000 0.298 28 V C -0.121 176.029 176.094 0.094 0.000 1.028 28 V CA -0.760 61.556 62.300 0.026 0.000 0.860 28 V CB 1.615 33.403 31.823 -0.059 0.000 0.991 28 V HN 0.341 nan 8.190 nan 0.000 0.427 29 L N 6.655 127.916 121.223 0.063 0.000 2.264 29 L HA 0.626 4.974 4.340 0.013 0.000 0.289 29 L C -0.322 176.605 176.870 0.095 0.000 1.044 29 L CA 0.257 55.149 54.840 0.086 0.000 0.807 29 L CB 1.431 43.519 42.059 0.048 0.000 1.192 29 L HN 0.478 nan 8.230 nan 0.000 0.425 30 V N 4.120 124.138 119.914 0.172 0.000 2.435 30 V HA 0.361 4.489 4.120 0.013 0.000 0.290 30 V C -0.596 175.578 176.094 0.132 0.000 1.030 30 V CA -0.720 61.651 62.300 0.119 0.000 0.881 30 V CB 1.617 33.532 31.823 0.153 0.000 0.983 30 V HN 0.717 nan 8.190 nan 0.000 0.445 31 D N 3.707 124.144 120.400 0.061 0.000 2.412 31 D HA 0.343 4.991 4.640 0.013 0.000 0.224 31 D C -0.827 175.571 176.300 0.163 0.000 1.093 31 D CA -0.280 53.808 54.000 0.147 0.000 0.850 31 D CB 0.439 41.302 40.800 0.104 0.000 1.046 31 D HN 0.269 nan 8.370 nan 0.000 0.507 32 F N 5.050 125.118 119.950 0.197 0.000 2.421 32 F HA 0.387 4.926 4.527 0.019 0.000 0.358 32 F C 0.280 176.179 175.800 0.166 0.000 1.115 32 F CA -0.508 57.570 58.000 0.130 0.000 1.160 32 F CB 0.574 39.616 39.000 0.070 0.000 1.123 32 F HN 0.281 nan 8.300 nan 0.000 0.508 33 W N 2.428 123.758 121.300 0.052 0.000 3.062 33 W HA 0.892 5.559 4.660 0.012 0.000 0.336 33 W C -1.907 174.494 176.519 -0.198 0.000 1.224 33 W CA -1.815 55.493 57.345 -0.062 0.000 1.159 33 W CB 1.251 30.667 29.460 -0.073 0.000 1.454 33 W HN 0.609 nan 8.180 nan 0.000 0.569 34 A N 0.685 123.379 122.820 -0.210 0.000 2.454 34 A HA 0.608 4.936 4.320 0.013 0.000 0.302 34 A C 0.550 177.920 177.584 -0.357 0.000 1.079 34 A CA -0.171 51.420 52.037 -0.742 0.000 0.731 34 A CB 1.565 19.593 19.000 -1.620 0.000 1.299 34 A HN 0.579 nan 8.150 nan 0.000 0.413 35 T N 0.652 114.939 114.554 -0.445 0.000 2.777 35 T HA -0.134 4.224 4.350 0.013 0.000 0.266 35 T C 1.663 176.341 174.700 -0.037 0.000 1.040 35 T CA 2.018 64.090 62.100 -0.046 0.000 1.141 35 T CB -0.344 68.510 68.868 -0.022 0.000 0.868 35 T HN 0.839 nan 8.240 nan 0.000 0.444 36 W N 0.657 122.021 121.300 0.106 0.000 2.407 36 W HA 0.174 4.844 4.660 0.018 0.000 0.305 36 W C 1.173 177.745 176.519 0.087 0.000 1.196 36 W CA -0.409 56.985 57.345 0.082 0.000 1.311 36 W CB -1.362 28.129 29.460 0.051 0.000 1.135 36 W HN 0.079 nan 8.180 nan 0.000 0.514 37 C N 3.742 123.380 119.300 0.564 0.000 2.485 37 C HA 0.366 4.834 4.460 0.013 0.000 0.408 37 C C 2.326 177.438 174.990 0.203 0.000 1.034 37 C CA 0.480 59.789 59.018 0.485 0.000 1.267 37 C CB -1.362 26.705 27.740 0.544 0.000 1.703 37 C HN 0.466 nan 8.230 nan 0.000 0.530 38 G N 4.666 113.577 108.800 0.185 0.000 2.448 38 G HA2 -0.116 3.852 3.960 0.013 0.000 0.219 38 G HA3 -0.116 3.852 3.960 0.013 0.000 0.219 38 G C -0.547 174.404 174.900 0.085 0.000 1.127 38 G CA 0.602 45.769 45.100 0.110 0.000 0.766 38 G HN 0.495 nan 8.290 nan 0.000 0.552 39 P HA -0.116 nan 4.420 nan 0.000 0.216 39 P C 2.309 179.655 177.300 0.077 0.000 1.150 39 P CA 1.816 64.966 63.100 0.084 0.000 0.837 39 P CB -0.068 31.694 31.700 0.103 0.000 0.786 40 S N -1.004 114.758 115.700 0.102 0.000 2.469 40 S HA -0.117 4.361 4.470 0.013 0.000 0.238 40 S C 1.631 176.268 174.600 0.063 0.000 0.998 40 S CA 1.169 59.429 58.200 0.100 0.000 0.957 40 S CB -0.707 62.562 63.200 0.115 0.000 0.764 40 S HN 0.057 nan 8.310 nan 0.000 0.514 41 K N 0.016 120.425 120.400 0.015 0.000 2.374 41 K HA 0.354 4.682 4.320 0.013 0.000 0.196 41 K C 1.570 178.117 176.600 -0.088 0.000 1.023 41 K CA -0.011 56.221 56.287 -0.093 0.000 1.103 41 K CB 0.093 32.525 32.500 -0.114 0.000 0.848 41 K HN 0.385 nan 8.250 nan 0.000 0.528 42 M N 0.114 119.693 119.600 -0.034 0.000 2.394 42 M HA -0.074 4.414 4.480 0.013 0.000 0.264 42 M C 1.596 177.872 176.300 -0.039 0.000 1.073 42 M CA 1.105 56.387 55.300 -0.030 0.000 1.111 42 M CB -0.283 32.315 32.600 -0.004 0.000 1.401 42 M HN -0.068 nan 8.290 nan 0.000 0.448 43 V N 0.300 120.190 119.914 -0.040 0.000 2.759 43 V HA -0.131 3.997 4.120 0.013 0.000 0.256 43 V C 2.797 178.851 176.094 -0.067 0.000 1.080 43 V CA 1.387 63.665 62.300 -0.037 0.000 1.101 43 V CB -1.776 30.038 31.823 -0.016 0.000 0.698 43 V HN 0.437 nan 8.190 nan 0.000 0.477 44 A N 0.875 123.626 122.820 -0.114 0.000 1.908 44 A HA -0.123 4.205 4.320 0.013 0.000 0.218 44 A C 0.702 178.225 177.584 -0.101 0.000 1.181 44 A CA 2.105 54.055 52.037 -0.146 0.000 0.627 44 A CB -1.759 17.107 19.000 -0.223 0.000 0.818 44 A HN 0.558 nan 8.150 nan 0.000 0.445 45 P HA -0.066 nan 4.420 nan 0.000 0.216 45 P C 1.629 178.903 177.300 -0.044 0.000 1.153 45 P CA 1.050 64.115 63.100 -0.058 0.000 0.844 45 P CB -0.093 31.578 31.700 -0.049 0.000 0.787 46 V N -0.351 119.540 119.914 -0.037 0.000 2.343 46 V HA -0.215 3.913 4.120 0.013 0.000 0.247 46 V C 2.429 178.507 176.094 -0.026 0.000 1.051 46 V CA 1.545 63.830 62.300 -0.026 0.000 1.036 46 V CB -1.172 30.640 31.823 -0.018 0.000 0.654 46 V HN 0.089 nan 8.190 nan 0.000 0.451 47 L N -0.227 120.976 121.223 -0.033 0.000 2.083 47 L HA -0.202 4.146 4.340 0.013 0.000 0.209 47 L C 2.629 179.479 176.870 -0.033 0.000 1.083 47 L CA 1.864 56.686 54.840 -0.030 0.000 0.752 47 L CB -0.513 41.523 42.059 -0.039 0.000 0.899 47 L HN 0.391 nan 8.230 nan 0.000 0.433 48 E N 0.658 120.832 120.200 -0.043 0.000 2.110 48 E HA -0.227 4.131 4.350 0.013 0.000 0.193 48 E C 1.954 178.536 176.600 -0.030 0.000 0.988 48 E CA 1.385 57.760 56.400 -0.040 0.000 0.804 48 E CB 0.074 29.744 29.700 -0.049 0.000 0.745 48 E HN 0.432 nan 8.360 nan 0.000 0.458 49 E N -0.109 120.075 120.200 -0.026 0.000 2.072 49 E HA -0.158 4.200 4.350 0.013 0.000 0.191 49 E C 2.235 178.825 176.600 -0.017 0.000 0.985 49 E CA 1.256 57.644 56.400 -0.020 0.000 0.801 49 E CB -0.182 29.507 29.700 -0.018 0.000 0.750 49 E HN 0.363 nan 8.360 nan 0.000 0.452 50 I N 1.336 121.897 120.570 -0.016 0.000 2.226 50 I HA -0.263 3.914 4.170 0.013 0.000 0.245 50 I C 2.560 178.669 176.117 -0.013 0.000 1.100 50 I CA 0.911 62.204 61.300 -0.012 0.000 1.374 50 I CB -0.276 37.719 38.000 -0.009 0.000 1.057 50 I HN 0.081 nan 8.210 nan 0.000 0.413 51 A N 0.275 123.085 122.820 -0.017 0.000 1.877 51 A HA -0.205 4.123 4.320 0.013 0.000 0.216 51 A C 2.393 179.967 177.584 -0.017 0.000 1.186 51 A CA 2.529 54.556 52.037 -0.018 0.000 0.620 51 A CB -1.060 17.926 19.000 -0.023 0.000 0.822 51 A HN 0.377 nan 8.150 nan 0.000 0.443 52 T N 0.098 114.641 114.554 -0.017 0.000 2.732 52 T HA -0.100 4.258 4.350 0.013 0.000 0.261 52 T C 1.784 176.476 174.700 -0.013 0.000 1.040 52 T CA 1.577 63.668 62.100 -0.016 0.000 1.145 52 T CB -0.315 68.543 68.868 -0.017 0.000 0.866 52 T HN 0.675 nan 8.240 nan 0.000 0.427 53 E N 0.905 121.098 120.200 -0.012 0.000 2.110 53 E HA -0.081 4.277 4.350 0.013 0.000 0.193 53 E C 1.434 178.029 176.600 -0.009 0.000 0.988 53 E CA 0.700 57.093 56.400 -0.010 0.000 0.804 53 E CB 0.052 29.746 29.700 -0.010 0.000 0.745 53 E HN 0.178 nan 8.360 nan 0.000 0.458 54 R N -0.104 120.391 120.500 -0.009 0.000 2.633 54 R HA 0.339 4.687 4.340 0.013 0.000 0.348 54 R C 1.028 177.323 176.300 -0.008 0.000 1.100 54 R CA 0.176 56.272 56.100 -0.008 0.000 1.068 54 R CB 0.188 30.484 30.300 -0.006 0.000 1.351 54 R HN 0.064 nan 8.270 nan 0.000 0.575 55 A N 1.068 123.882 122.820 -0.010 0.000 2.024 55 A HA -0.189 4.139 4.320 0.013 0.000 0.220 55 A C 2.195 179.773 177.584 -0.010 0.000 1.164 55 A CA 2.175 54.205 52.037 -0.011 0.000 0.643 55 A CB -0.503 18.490 19.000 -0.013 0.000 0.806 55 A HN 0.433 nan 8.150 nan 0.000 0.451 56 T N -2.325 112.224 114.554 -0.009 0.000 2.915 56 T HA -0.133 4.225 4.350 0.013 0.000 0.269 56 T C 1.158 175.854 174.700 -0.007 0.000 1.071 56 T CA 1.587 63.682 62.100 -0.008 0.000 1.132 56 T CB -0.334 68.530 68.868 -0.007 0.000 0.878 56 T HN 0.489 nan 8.240 nan 0.000 0.479 57 D N 0.288 120.684 120.400 -0.006 0.000 2.327 57 D HA 0.306 4.954 4.640 0.013 0.000 0.205 57 D C 0.285 176.583 176.300 -0.004 0.000 0.989 57 D CA 0.156 54.154 54.000 -0.004 0.000 0.873 57 D CB 0.505 41.304 40.800 -0.003 0.000 0.955 57 D HN 0.365 nan 8.370 nan 0.000 0.515 58 L N -0.077 121.143 121.223 -0.006 0.000 2.506 58 L HA 0.347 4.695 4.340 0.013 0.000 0.257 58 L C -1.340 175.524 176.870 -0.010 0.000 0.964 58 L CA -0.279 54.558 54.840 -0.005 0.000 0.836 58 L CB 2.446 44.504 42.059 -0.001 0.000 1.384 58 L HN -0.339 nan 8.230 nan 0.000 0.410 59 T N 2.667 117.213 114.554 -0.013 0.000 2.824 59 T HA 0.738 5.096 4.350 0.013 0.000 0.280 59 T C -0.914 173.775 174.700 -0.018 0.000 0.995 59 T CA -0.394 61.692 62.100 -0.022 0.000 1.009 59 T CB 1.547 70.392 68.868 -0.037 0.000 0.955 59 T HN 0.394 nan 8.240 nan 0.000 0.452 60 V N 2.179 122.080 119.914 -0.020 0.000 2.495 60 V HA 0.844 4.972 4.120 0.013 0.000 0.298 60 V C 0.012 176.092 176.094 -0.024 0.000 1.031 60 V CA -0.877 61.414 62.300 -0.015 0.000 0.871 60 V CB 1.333 33.148 31.823 -0.013 0.000 0.988 60 V HN 1.091 nan 8.190 nan 0.000 0.432 61 A N 4.443 127.252 122.820 -0.020 0.000 2.413 61 A HA 0.895 5.223 4.320 0.013 0.000 0.307 61 A C -0.701 176.884 177.584 0.002 0.000 1.087 61 A CA -0.862 51.160 52.037 -0.025 0.000 0.750 61 A CB 1.738 20.699 19.000 -0.065 0.000 1.296 61 A HN 0.754 nan 8.150 nan 0.000 0.423 62 K N 1.017 121.439 120.400 0.036 0.000 2.376 62 K HA 0.549 4.877 4.320 0.013 0.000 0.257 62 K C -1.741 174.951 176.600 0.153 0.000 0.939 62 K CA -0.576 55.799 56.287 0.146 0.000 0.809 62 K CB 1.925 34.531 32.500 0.177 0.000 1.121 62 K HN 0.464 nan 8.250 nan 0.000 0.425 63 L N 3.757 125.015 121.223 0.059 0.000 2.372 63 L HA 0.377 4.725 4.340 0.013 0.000 0.274 63 L C -1.251 175.355 176.870 -0.440 0.000 0.988 63 L CA -0.414 54.327 54.840 -0.166 0.000 0.833 63 L CB 1.469 43.305 42.059 -0.371 0.000 1.236 63 L HN 0.664 nan 8.230 nan 0.000 0.410 64 D N 3.698 123.748 120.400 -0.583 0.000 2.325 64 D HA 0.103 4.751 4.640 0.013 0.000 0.251 64 D C 1.225 177.203 176.300 -0.537 0.000 1.196 64 D CA -0.153 53.224 54.000 -1.038 0.000 0.866 64 D CB 1.430 41.671 40.800 -0.932 0.000 1.101 64 D HN 0.478 nan 8.370 nan 0.000 0.476 65 V N 1.368 121.004 119.914 -0.463 0.000 3.041 65 V HA -0.037 4.091 4.120 0.013 0.000 0.260 65 V C 1.314 177.319 176.094 -0.148 0.000 1.105 65 V CA 0.879 63.069 62.300 -0.184 0.000 1.125 65 V CB -0.099 31.694 31.823 -0.050 0.000 0.730 65 V HN 0.319 nan 8.190 nan 0.000 0.479 66 D N 2.103 122.368 120.400 -0.226 0.000 2.091 66 D HA -0.119 4.529 4.640 0.013 0.000 0.199 66 D C 2.539 178.785 176.300 -0.090 0.000 0.980 66 D CA 2.523 56.462 54.000 -0.102 0.000 0.831 66 D CB -0.418 40.322 40.800 -0.099 0.000 0.987 66 D HN 0.713 nan 8.370 nan 0.000 0.460 67 T N -1.059 113.410 114.554 -0.142 0.000 2.915 67 T HA -0.063 4.295 4.350 0.013 0.000 0.269 67 T C 0.852 175.503 174.700 -0.082 0.000 1.071 67 T CA 0.589 62.629 62.100 -0.100 0.000 1.132 67 T CB 0.020 68.826 68.868 -0.103 0.000 0.878 67 T HN -0.072 nan 8.240 nan 0.000 0.479 68 N N 2.086 120.724 118.700 -0.103 0.000 2.844 68 N HA 0.234 4.981 4.740 0.013 0.000 0.268 68 N C -2.382 173.100 175.510 -0.047 0.000 1.574 68 N CA -1.253 51.753 53.050 -0.073 0.000 0.838 68 N CB 1.970 40.407 38.487 -0.085 0.000 1.177 68 N HN 0.327 nan 8.380 nan 0.000 0.495 69 P HA -0.063 nan 4.420 nan 0.000 0.220 69 P C 0.995 178.289 177.300 -0.011 0.000 1.152 69 P CA 1.099 64.193 63.100 -0.011 0.000 0.812 69 P CB 0.682 32.378 31.700 -0.006 0.000 0.792 70 E N -0.002 120.183 120.200 -0.024 0.000 2.051 70 E HA -0.101 4.257 4.350 0.013 0.000 0.192 70 E C 2.004 178.577 176.600 -0.045 0.000 0.991 70 E CA 1.463 57.842 56.400 -0.036 0.000 0.799 70 E CB -1.482 28.194 29.700 -0.039 0.000 0.748 70 E HN 0.259 nan 8.360 nan 0.000 0.449 71 T N 1.608 116.132 114.554 -0.050 0.000 2.746 71 T HA -0.075 4.283 4.350 0.013 0.000 0.267 71 T C 2.026 176.791 174.700 0.109 0.000 1.039 71 T CA 1.463 63.532 62.100 -0.052 0.000 1.142 71 T CB -0.226 68.454 68.868 -0.312 0.000 0.866 71 T HN 0.293 nan 8.240 nan 0.000 0.444 72 A N 1.747 124.638 122.820 0.119 0.000 1.902 72 A HA -0.107 4.221 4.320 0.013 0.000 0.217 72 A C 2.297 179.860 177.584 -0.035 0.000 1.181 72 A CA 1.822 53.884 52.037 0.041 0.000 0.623 72 A CB -0.573 18.474 19.000 0.078 0.000 0.818 72 A HN 0.448 nan 8.150 nan 0.000 0.443 73 R N -0.363 120.125 120.500 -0.020 0.000 2.075 73 R HA -0.141 4.207 4.340 0.013 0.000 0.232 73 R C 1.714 177.975 176.300 -0.064 0.000 1.126 73 R CA 1.690 57.767 56.100 -0.038 0.000 0.963 73 R CB -0.325 29.956 30.300 -0.032 0.000 0.858 73 R HN 0.487 nan 8.270 nan 0.000 0.435 74 N N 0.122 118.760 118.700 -0.102 0.000 2.120 74 N HA -0.150 4.598 4.740 0.013 0.000 0.188 74 N C 1.023 176.360 175.510 -0.288 0.000 1.024 74 N CA 1.260 54.176 53.050 -0.223 0.000 0.852 74 N CB -0.222 38.065 38.487 -0.334 0.000 1.003 74 N HN 0.213 nan 8.380 nan 0.000 0.424 75 F N 1.072 120.999 119.950 -0.038 0.000 2.732 75 F HA 0.161 4.691 4.527 0.005 0.000 0.303 75 F C 0.306 176.049 175.800 -0.094 0.000 1.110 75 F CA -0.137 57.847 58.000 -0.028 0.000 1.355 75 F CB -0.416 38.612 39.000 0.047 0.000 1.081 75 F HN -0.078 nan 8.300 nan 0.000 0.565 76 Q N -0.512 119.291 119.800 0.006 0.000 2.451 76 Q HA -0.174 4.174 4.340 0.013 0.000 0.305 76 Q C -0.468 175.485 176.000 -0.077 0.000 1.345 76 Q CA -0.045 55.739 55.803 -0.031 0.000 0.854 76 Q CB -2.189 26.540 28.738 -0.015 0.000 1.162 76 Q HN 0.123 nan 8.270 nan 0.000 0.440 77 V N 1.365 121.181 119.914 -0.164 0.000 2.446 77 V HA 0.076 4.204 4.120 0.013 0.000 0.276 77 V C 1.283 177.315 176.094 -0.102 0.000 1.030 77 V CA 0.724 62.880 62.300 -0.240 0.000 1.033 77 V CB 1.132 32.642 31.823 -0.522 0.000 0.993 77 V HN 0.464 nan 8.190 nan 0.000 0.477 78 V N 1.617 121.497 119.914 -0.057 0.000 3.528 78 V HA 0.476 4.604 4.120 0.013 0.000 0.294 78 V C 0.538 176.642 176.094 0.017 0.000 1.404 78 V CA 0.237 62.529 62.300 -0.014 0.000 1.065 78 V CB 0.545 32.361 31.823 -0.011 0.000 0.904 78 V HN 0.621 nan 8.190 nan 0.000 0.435 79 S N 0.825 116.537 115.700 0.019 0.000 2.546 79 S HA 0.824 5.302 4.470 0.013 0.000 0.274 79 S C -1.160 173.489 174.600 0.082 0.000 1.121 79 S CA -0.462 57.773 58.200 0.059 0.000 0.887 79 S CB 2.111 65.339 63.200 0.046 0.000 1.094 79 S HN 0.229 nan 8.310 nan 0.000 0.474 80 I N 3.744 124.391 120.570 0.129 0.000 2.465 80 I HA 0.450 4.628 4.170 0.013 0.000 0.291 80 I C -2.394 173.805 176.117 0.137 0.000 1.014 80 I CA -2.541 58.842 61.300 0.138 0.000 1.093 80 I CB 1.249 39.325 38.000 0.127 0.000 1.267 80 I HN 0.358 nan 8.210 nan 0.000 0.431 81 P HA 0.424 nan 4.420 nan 0.000 0.281 81 P C -0.637 176.741 177.300 0.130 0.000 1.249 81 P CA -0.232 62.957 63.100 0.148 0.000 0.810 81 P CB 1.003 32.785 31.700 0.136 0.000 1.008 82 T N 1.837 116.494 114.554 0.171 0.000 2.886 82 T HA 0.517 4.875 4.350 0.013 0.000 0.292 82 T C -0.516 174.321 174.700 0.229 0.000 1.012 82 T CA -0.465 61.715 62.100 0.134 0.000 0.982 82 T CB 0.630 69.517 68.868 0.032 0.000 1.018 82 T HN 0.170 nan 8.240 nan 0.000 0.451 83 L N 4.009 125.328 121.223 0.159 0.000 2.298 83 L HA 0.615 4.963 4.340 0.013 0.000 0.284 83 L C -0.668 176.276 176.870 0.123 0.000 1.013 83 L CA -0.761 54.181 54.840 0.169 0.000 0.824 83 L CB 1.135 43.254 42.059 0.099 0.000 1.221 83 L HN 0.501 nan 8.230 nan 0.000 0.418 84 I N 4.181 124.860 120.570 0.181 0.000 2.362 84 I HA 0.288 4.466 4.170 0.013 0.000 0.289 84 I C -0.481 175.613 176.117 -0.037 0.000 0.994 84 I CA -0.635 60.666 61.300 0.001 0.000 1.158 84 I CB 2.212 40.156 38.000 -0.092 0.000 1.315 84 I HN 0.401 nan 8.210 nan 0.000 0.451 85 L N 7.350 128.496 121.223 -0.129 0.000 2.265 85 L HA 0.464 4.812 4.340 0.013 0.000 0.288 85 L C -1.152 175.597 176.870 -0.202 0.000 1.058 85 L CA 0.367 55.164 54.840 -0.072 0.000 0.809 85 L CB 0.273 42.309 42.059 -0.038 0.000 1.179 85 L HN 0.273 nan 8.230 nan 0.000 0.429 86 F N 5.107 125.039 119.950 -0.029 0.000 2.436 86 F HA 0.529 5.071 4.527 0.026 0.000 0.340 86 F C 0.311 176.091 175.800 -0.034 0.000 1.113 86 F CA -0.447 57.527 58.000 -0.043 0.000 1.022 86 F CB 1.282 40.229 39.000 -0.088 0.000 1.128 86 F HN 0.283 nan 8.300 nan 0.000 0.466 87 K N 3.079 123.566 120.400 0.144 0.000 2.507 87 K HA 0.165 4.493 4.320 0.013 0.000 0.252 87 K C -0.970 175.685 176.600 0.090 0.000 0.943 87 K CA -0.406 55.931 56.287 0.084 0.000 0.808 87 K CB 1.426 33.951 32.500 0.042 0.000 1.142 87 K HN 0.673 nan 8.250 nan 0.000 0.426 88 D N 2.504 122.946 120.400 0.070 0.000 2.772 88 D HA -0.194 4.454 4.640 0.013 0.000 0.233 88 D C 0.680 177.034 176.300 0.091 0.000 1.143 88 D CA 1.711 55.749 54.000 0.063 0.000 0.700 88 D CB -0.949 39.880 40.800 0.049 0.000 1.076 88 D HN 1.100 nan 8.370 nan 0.000 0.430 89 G N -0.534 108.337 108.800 0.118 0.000 2.184 89 G HA2 -0.353 3.615 3.960 0.013 0.000 0.264 89 G HA3 -0.353 3.615 3.960 0.013 0.000 0.264 89 G C 0.176 175.259 174.900 0.305 0.000 0.975 89 G CA 0.641 45.838 45.100 0.160 0.000 0.642 89 G HN 0.493 nan 8.290 nan 0.000 0.536 90 Q N 0.658 120.627 119.800 0.282 0.000 2.312 90 Q HA 0.436 4.783 4.340 0.013 0.000 0.263 90 Q C -2.567 173.506 176.000 0.122 0.000 0.995 90 Q CA -2.044 53.906 55.803 0.245 0.000 0.853 90 Q CB 2.707 31.525 28.738 0.133 0.000 1.300 90 Q HN 0.185 nan 8.270 nan 0.000 0.448 91 P HA -0.009 nan 4.420 nan 0.000 0.280 91 P C 0.545 177.699 177.300 -0.243 0.000 1.386 91 P CA 0.074 62.853 63.100 -0.535 0.000 0.899 91 P CB 0.620 32.028 31.700 -0.486 0.000 1.098 92 V N 1.056 120.847 119.914 -0.204 0.000 3.052 92 V HA 0.226 4.354 4.120 0.013 0.000 0.254 92 V C 0.618 176.655 176.094 -0.095 0.000 1.100 92 V CA 1.097 63.336 62.300 -0.102 0.000 1.112 92 V CB -0.852 30.940 31.823 -0.052 0.000 0.738 92 V HN 0.260 nan 8.190 nan 0.000 0.469 93 K N 0.673 120.996 120.400 -0.129 0.000 2.535 93 K HA 0.613 4.941 4.320 0.013 0.000 0.251 93 K C -1.019 175.524 176.600 -0.095 0.000 0.942 93 K CA -0.476 55.759 56.287 -0.087 0.000 0.798 93 K CB 1.967 34.433 32.500 -0.057 0.000 1.267 93 K HN 0.362 nan 8.250 nan 0.000 0.434 94 R N 4.026 124.488 120.500 -0.064 0.000 2.437 94 R HA 0.579 4.927 4.340 0.013 0.000 0.310 94 R C -0.614 175.675 176.300 -0.018 0.000 0.955 94 R CA -0.617 55.454 56.100 -0.048 0.000 0.851 94 R CB 1.329 31.597 30.300 -0.053 0.000 1.161 94 R HN 0.491 nan 8.270 nan 0.000 0.446 95 I N 2.767 123.338 120.570 0.001 0.000 2.406 95 I HA 0.368 4.546 4.170 0.013 0.000 0.290 95 I C -0.551 175.581 176.117 0.026 0.000 0.999 95 I CA -1.114 60.194 61.300 0.013 0.000 1.124 95 I CB 2.101 40.112 38.000 0.018 0.000 1.289 95 I HN 0.204 nan 8.210 nan 0.000 0.441 96 V N 5.370 125.297 119.914 0.022 0.000 2.513 96 V HA 0.867 4.995 4.120 0.013 0.000 0.299 96 V C 0.593 176.708 176.094 0.035 0.000 1.035 96 V CA 0.136 62.454 62.300 0.030 0.000 0.889 96 V CB 1.148 32.984 31.823 0.021 0.000 0.988 96 V HN 1.098 nan 8.190 nan 0.000 0.440 97 G N 3.980 112.808 108.800 0.047 0.000 2.660 97 G HA2 0.269 4.237 3.960 0.013 0.000 0.215 97 G HA3 0.269 4.237 3.960 0.013 0.000 0.215 97 G C -0.189 174.739 174.900 0.046 0.000 1.345 97 G CA -0.071 45.057 45.100 0.047 0.000 0.877 97 G HN 1.621 nan 8.290 nan 0.000 0.549 98 A N -0.342 122.501 122.820 0.038 0.000 2.294 98 A HA 0.901 5.229 4.320 0.013 0.000 0.330 98 A C 0.198 177.795 177.584 0.022 0.000 1.133 98 A CA 0.281 52.336 52.037 0.030 0.000 0.836 98 A CB 1.578 20.594 19.000 0.026 0.000 1.190 98 A HN 0.945 nan 8.150 nan 0.000 0.492 99 K N -0.233 120.177 120.400 0.016 0.000 2.509 99 K HA 0.537 4.865 4.320 0.013 0.000 0.266 99 K C 0.123 176.727 176.600 0.007 0.000 0.987 99 K CA -0.522 55.772 56.287 0.012 0.000 0.868 99 K CB 2.136 34.644 32.500 0.012 0.000 1.421 99 K HN 0.970 nan 8.250 nan 0.000 0.444 100 G N 1.082 109.885 108.800 0.005 0.000 2.594 100 G HA2 -0.014 3.954 3.960 0.013 0.000 0.243 100 G HA3 -0.014 3.954 3.960 0.013 0.000 0.243 100 G C 0.592 175.493 174.900 0.001 0.000 1.229 100 G CA 0.039 45.140 45.100 0.002 0.000 0.843 100 G HN 0.749 nan 8.290 nan 0.000 0.578 101 K N 0.858 121.256 120.400 -0.002 0.000 2.009 101 K HA -0.104 4.224 4.320 0.013 0.000 0.210 101 K C 2.649 179.248 176.600 -0.001 0.000 1.049 101 K CA 1.825 58.111 56.287 -0.003 0.000 0.929 101 K CB -0.302 32.195 32.500 -0.005 0.000 0.714 101 K HN 0.464 nan 8.250 nan 0.000 0.440 102 A N 0.840 123.659 122.820 -0.001 0.000 1.933 102 A HA -0.066 4.262 4.320 0.013 0.000 0.218 102 A C 2.336 179.920 177.584 0.000 0.000 1.175 102 A CA 1.817 53.854 52.037 -0.001 0.000 0.628 102 A CB -0.850 18.149 19.000 -0.001 0.000 0.814 102 A HN 0.518 nan 8.150 nan 0.000 0.444 103 A N -0.451 122.370 122.820 0.001 0.000 1.902 103 A HA -0.006 4.322 4.320 0.013 0.000 0.217 103 A C 2.096 179.681 177.584 0.003 0.000 1.181 103 A CA 1.714 53.752 52.037 0.002 0.000 0.623 103 A CB -0.557 18.445 19.000 0.003 0.000 0.818 103 A HN 0.708 nan 8.150 nan 0.000 0.443 104 L N -0.074 121.151 121.223 0.003 0.000 2.056 104 L HA -0.059 4.288 4.340 0.013 0.000 0.207 104 L C 2.158 179.030 176.870 0.003 0.000 1.078 104 L CA 1.654 56.497 54.840 0.005 0.000 0.749 104 L CB -0.852 41.210 42.059 0.006 0.000 0.901 104 L HN 0.395 nan 8.230 nan 0.000 0.433 105 L N -0.894 120.330 121.223 0.001 0.000 2.093 105 L HA -0.157 4.191 4.340 0.013 0.000 0.208 105 L C 2.784 179.655 176.870 0.000 0.000 1.085 105 L CA 1.079 55.919 54.840 0.000 0.000 0.755 105 L CB -0.521 41.537 42.059 -0.001 0.000 0.904 105 L HN 0.271 nan 8.230 nan 0.000 0.435 106 R N 0.006 120.506 120.500 0.000 0.000 2.073 106 R HA -0.160 4.188 4.340 0.013 0.000 0.234 106 R C 2.292 178.592 176.300 -0.000 0.000 1.134 106 R CA 1.335 57.435 56.100 0.000 0.000 0.952 106 R CB -0.038 30.262 30.300 0.000 0.000 0.850 106 R HN 0.342 nan 8.270 nan 0.000 0.433 107 E N 0.416 120.616 120.200 0.000 0.000 2.077 107 E HA -0.186 4.172 4.350 0.013 0.000 0.193 107 E C 2.064 178.663 176.600 -0.002 0.000 0.989 107 E CA 1.013 57.413 56.400 -0.001 0.000 0.800 107 E CB -0.033 29.668 29.700 0.001 0.000 0.746 107 E HN 0.356 nan 8.360 nan 0.000 0.452 108 L N 1.043 122.266 121.223 -0.001 0.000 2.191 108 L HA -0.165 4.183 4.340 0.013 0.000 0.212 108 L C 2.677 179.546 176.870 -0.002 0.000 1.103 108 L CA 1.221 56.060 54.840 -0.002 0.000 0.769 108 L CB -0.484 41.576 42.059 0.001 0.000 0.908 108 L HN 0.162 nan 8.230 nan 0.000 0.438 109 S N -1.249 114.450 115.700 -0.001 0.000 2.442 109 S HA -0.186 4.292 4.470 0.013 0.000 0.236 109 S C 1.449 176.048 174.600 -0.002 0.000 1.007 109 S CA 1.179 59.378 58.200 -0.001 0.000 0.965 109 S CB -0.302 62.898 63.200 -0.001 0.000 0.773 109 S HN 0.360 nan 8.310 nan 0.000 0.504 110 D N 1.362 121.760 120.400 -0.003 0.000 2.117 110 D HA -0.013 4.635 4.640 0.013 0.000 0.197 110 D C 1.866 178.163 176.300 -0.004 0.000 0.987 110 D CA 1.091 55.089 54.000 -0.003 0.000 0.829 110 D CB -0.238 40.559 40.800 -0.005 0.000 0.961 110 D HN 0.400 nan 8.370 nan 0.000 0.460 111 V N -0.249 119.662 119.914 -0.005 0.000 3.307 111 V HA 0.049 4.177 4.120 0.013 0.000 0.253 111 V C 0.536 176.629 176.094 -0.001 0.000 1.149 111 V CA 0.355 62.652 62.300 -0.005 0.000 1.112 111 V CB 1.037 32.853 31.823 -0.011 0.000 0.777 111 V HN -0.098 nan 8.190 nan 0.000 0.464 112 V N 1.312 121.225 119.914 -0.001 0.000 2.380 112 V HA 0.286 4.414 4.120 0.013 0.000 0.268 112 V C -1.907 174.187 176.094 0.000 0.000 1.008 112 V CA -0.886 61.414 62.300 0.001 0.000 0.823 112 V CB 1.264 33.088 31.823 0.002 0.000 1.053 112 V HN 0.233 nan 8.190 nan 0.000 0.446 113 P HA -0.082 nan 4.420 nan 0.000 0.216 113 P C 1.401 178.701 177.300 -0.001 0.000 1.150 113 P CA 1.146 64.246 63.100 -0.000 0.000 0.837 113 P CB 0.226 31.926 31.700 0.000 0.000 0.786 114 N N -0.662 118.037 118.700 -0.001 0.000 2.520 114 N HA -0.008 4.740 4.740 0.013 0.000 0.185 114 N C 0.666 176.175 175.510 -0.001 0.000 1.068 114 N CA 0.718 53.767 53.050 -0.001 0.000 0.911 114 N CB -0.276 38.210 38.487 -0.001 0.000 0.961 114 N HN 0.128 nan 8.380 nan 0.000 0.446 115 L N 0.000 121.222 121.223 -0.001 0.000 2.949 115 L HA 0.000 4.348 4.340 0.013 0.000 0.249 115 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 115 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502