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 1mg3_1_K DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.234 176.300 -0.110 0.000 2.045 1 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 1 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 2 K N 0.411 120.704 120.400 -0.179 0.000 2.323 2 K HA 0.663 4.983 4.320 0.000 0.000 0.197 2 K C -0.093 176.325 176.600 -0.304 0.000 1.043 2 K CA 0.785 56.938 56.287 -0.224 0.000 0.997 2 K CB 1.275 33.541 32.500 -0.390 0.000 0.807 2 K HN 0.213 nan 8.250 nan 0.000 0.497 3 A N -0.432 122.160 122.820 -0.380 0.000 2.609 3 A HA 0.641 4.961 4.320 0.000 0.000 0.291 3 A C -0.986 176.384 177.584 -0.356 0.000 1.096 3 A CA -0.694 51.051 52.037 -0.488 0.000 0.684 3 A CB 1.131 19.582 19.000 -0.916 0.000 1.282 3 A HN 0.089 nan 8.150 nan 0.000 0.412 4 T N -1.471 112.889 114.554 -0.323 0.000 2.907 4 T HA 0.693 5.043 4.350 0.000 0.000 0.292 4 T C -0.874 173.688 174.700 -0.230 0.000 1.043 4 T CA -0.469 61.497 62.100 -0.223 0.000 1.003 4 T CB 1.071 69.848 68.868 -0.152 0.000 1.084 4 T HN 0.443 nan 8.240 nan 0.000 0.483 5 I N 3.464 123.935 120.570 -0.164 0.000 2.307 5 I HA 0.350 4.520 4.170 0.000 0.000 0.289 5 I C -1.531 174.532 176.117 -0.091 0.000 1.021 5 I CA -2.266 58.948 61.300 -0.143 0.000 1.224 5 I CB 0.986 38.956 38.000 -0.049 0.000 1.376 5 I HN 0.526 nan 8.210 nan 0.000 0.470 6 P HA -0.093 nan 4.420 nan 0.000 0.213 6 P C 0.162 177.441 177.300 -0.035 0.000 1.170 6 P CA 0.896 63.953 63.100 -0.071 0.000 0.898 6 P CB 0.284 31.938 31.700 -0.078 0.000 0.787 7 S N -0.711 115.012 115.700 0.038 0.000 2.659 7 S HA 0.185 4.655 4.470 0.000 0.000 0.312 7 S C 0.797 175.533 174.600 0.227 0.000 1.114 7 S CA -0.579 57.690 58.200 0.114 0.000 1.063 7 S CB 0.636 63.929 63.200 0.156 0.000 0.996 7 S HN -0.137 nan 8.310 nan 0.000 0.478 8 E N 2.758 123.056 120.200 0.164 0.000 2.333 8 E HA 0.035 4.385 4.350 0.000 0.000 0.198 8 E C -0.024 176.698 176.600 0.204 0.000 1.007 8 E CA 0.585 57.100 56.400 0.191 0.000 0.845 8 E CB 0.141 29.894 29.700 0.089 0.000 0.766 8 E HN 0.609 nan 8.360 nan 0.000 0.507 9 S N 1.122 116.944 115.700 0.203 0.000 2.549 9 S HA 0.481 4.951 4.470 0.000 0.000 0.297 9 S C -2.499 172.251 174.600 0.250 0.000 1.115 9 S CA -1.384 56.910 58.200 0.157 0.000 1.059 9 S CB 1.938 65.204 63.200 0.111 0.000 1.046 9 S HN -0.048 nan 8.310 nan 0.000 0.506 10 P HA 0.294 nan 4.420 nan 0.000 0.269 10 P C -0.873 176.499 177.300 0.121 0.000 1.215 10 P CA -0.138 62.989 63.100 0.044 0.000 0.780 10 P CB 0.229 31.901 31.700 -0.046 0.000 0.898 11 F N -1.058 118.957 119.950 0.108 0.000 2.664 11 F HA 0.814 5.341 4.527 0.000 0.000 0.329 11 F C -0.408 175.435 175.800 0.071 0.000 1.090 11 F CA -2.156 55.889 58.000 0.075 0.000 0.978 11 F CB 0.294 39.334 39.000 0.067 0.000 1.378 11 F HN 0.230 nan 8.300 nan 0.000 0.495 12 A N 0.630 123.626 122.820 0.293 0.000 2.546 12 A HA 0.461 4.781 4.320 0.000 0.000 0.243 12 A C 1.226 178.926 177.584 0.193 0.000 1.063 12 A CA 0.187 52.330 52.037 0.177 0.000 0.757 12 A CB -0.346 18.745 19.000 0.152 0.000 0.991 12 A HN 1.410 nan 8.150 nan 0.000 0.503 13 A N 3.146 126.020 122.820 0.089 0.000 1.972 13 A HA 0.135 4.455 4.320 0.000 0.000 0.219 13 A C 2.374 180.027 177.584 0.115 0.000 1.169 13 A CA 2.083 54.171 52.037 0.084 0.000 0.635 13 A CB -0.869 18.161 19.000 0.050 0.000 0.810 13 A HN 1.773 nan 8.150 nan 0.000 0.446 14 A N 0.050 122.930 122.820 0.100 0.000 1.986 14 A HA -0.228 4.093 4.320 0.000 0.000 0.220 14 A C 1.815 179.459 177.584 0.098 0.000 1.171 14 A CA 1.725 53.812 52.037 0.084 0.000 0.640 14 A CB -0.531 18.511 19.000 0.069 0.000 0.811 14 A HN 0.666 nan 8.150 nan 0.000 0.451 15 E N -0.367 119.919 120.200 0.143 0.000 2.418 15 E HA 0.049 4.399 4.350 0.000 0.000 0.197 15 E C -0.205 176.477 176.600 0.137 0.000 1.026 15 E CA -0.139 56.340 56.400 0.131 0.000 0.862 15 E CB -0.081 29.710 29.700 0.151 0.000 0.799 15 E HN 0.381 nan 8.360 nan 0.000 0.518 16 V N 2.110 122.134 119.914 0.184 0.000 2.637 16 V HA 0.081 4.201 4.120 0.000 0.000 0.296 16 V C 0.503 176.648 176.094 0.085 0.000 1.046 16 V CA -0.238 62.161 62.300 0.165 0.000 1.066 16 V CB 0.922 32.844 31.823 0.165 0.000 0.968 16 V HN 0.158 nan 8.190 nan 0.000 0.483 17 A N 4.402 127.257 122.820 0.059 0.000 2.445 17 A HA 0.244 4.564 4.320 0.000 0.000 0.242 17 A C 0.184 177.786 177.584 0.029 0.000 1.075 17 A CA -0.446 51.610 52.037 0.032 0.000 0.777 17 A CB -0.038 18.971 19.000 0.016 0.000 1.013 17 A HN 0.838 nan 8.150 nan 0.000 0.493 18 D N 0.532 120.944 120.400 0.021 0.000 2.414 18 D HA 0.399 5.040 4.640 0.000 0.000 0.242 18 D C 1.431 177.738 176.300 0.011 0.000 1.129 18 D CA 1.753 55.763 54.000 0.017 0.000 0.885 18 D CB 0.909 41.718 40.800 0.014 0.000 1.198 18 D HN 1.032 nan 8.370 nan 0.000 0.437 19 G N 1.245 110.050 108.800 0.009 0.000 2.234 19 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 19 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 19 G C 0.585 175.484 174.900 -0.000 0.000 0.987 19 G CA 0.432 45.534 45.100 0.003 0.000 0.625 19 G HN 0.875 nan 8.290 nan 0.000 0.532 20 A N 0.340 123.162 122.820 0.004 0.000 2.498 20 A HA 0.563 4.883 4.320 0.000 0.000 0.239 20 A C 0.820 178.394 177.584 -0.016 0.000 1.068 20 A CA 0.173 52.210 52.037 0.000 0.000 0.766 20 A CB 0.104 19.114 19.000 0.016 0.000 1.003 20 A HN 0.893 nan 8.150 nan 0.000 0.497 21 I N 2.497 123.048 120.570 -0.032 0.000 2.664 21 I HA 0.077 4.247 4.170 0.000 0.000 0.284 21 I C -0.227 175.828 176.117 -0.105 0.000 1.154 21 I CA 0.524 61.785 61.300 -0.066 0.000 1.402 21 I CB -0.046 37.908 38.000 -0.077 0.000 1.395 21 I HN 0.268 nan 8.210 nan 0.000 0.545 22 V N 7.386 127.236 119.914 -0.107 0.000 2.914 22 V HA 0.464 4.584 4.120 0.000 0.000 0.314 22 V C -0.276 175.718 176.094 -0.167 0.000 1.084 22 V CA -0.676 61.547 62.300 -0.129 0.000 0.963 22 V CB 2.592 34.388 31.823 -0.045 0.000 1.025 22 V HN 0.328 nan 8.190 nan 0.000 0.432 23 V N 2.859 122.637 119.914 -0.227 0.000 2.398 23 V HA 0.361 4.481 4.120 0.000 0.000 0.282 23 V C -0.705 175.412 176.094 0.038 0.000 1.014 23 V CA -0.761 61.445 62.300 -0.156 0.000 0.838 23 V CB 1.504 33.085 31.823 -0.402 0.000 1.018 23 V HN 0.857 nan 8.190 nan 0.000 0.432 24 D N 4.713 125.160 120.400 0.078 0.000 2.345 24 D HA 0.418 5.058 4.640 0.000 0.000 0.247 24 D C -0.179 176.217 176.300 0.159 0.000 1.108 24 D CA 0.234 54.301 54.000 0.112 0.000 0.894 24 D CB 2.209 43.050 40.800 0.067 0.000 1.203 24 D HN 0.334 nan 8.370 nan 0.000 0.430 25 I N 1.178 121.829 120.570 0.135 0.000 2.378 25 I HA 0.577 4.747 4.170 0.000 0.000 0.291 25 I C 0.011 176.104 176.117 -0.039 0.000 0.992 25 I CA -0.486 60.823 61.300 0.016 0.000 1.154 25 I CB 1.635 39.615 38.000 -0.032 0.000 1.315 25 I HN 0.340 nan 8.210 nan 0.000 0.448 26 A N 4.855 127.619 122.820 -0.093 0.000 2.586 26 A HA 0.574 4.895 4.320 0.000 0.000 0.291 26 A C -0.383 177.174 177.584 -0.046 0.000 1.062 26 A CA -0.667 51.351 52.037 -0.032 0.000 0.666 26 A CB 1.301 20.307 19.000 0.010 0.000 1.281 26 A HN 0.566 nan 8.150 nan 0.000 0.421 27 K N 1.036 121.436 120.400 0.001 0.000 3.012 27 K HA -0.170 4.150 4.320 0.000 0.000 0.259 27 K C 0.182 176.777 176.600 -0.009 0.000 0.989 27 K CA 1.177 57.467 56.287 0.005 0.000 0.728 27 K CB -1.461 31.041 32.500 0.003 0.000 1.260 27 K HN 1.518 nan 8.250 nan 0.000 0.480 28 M N -1.982 117.604 119.600 -0.023 0.000 2.427 28 M HA -0.260 4.220 4.480 0.000 0.000 0.204 28 M C 0.186 176.400 176.300 -0.143 0.000 0.413 28 M CA 1.889 57.164 55.300 -0.041 0.000 0.507 28 M CB -2.095 30.561 32.600 0.093 0.000 1.823 28 M HN 0.576 nan 8.290 nan 0.000 0.859 29 K N -1.677 118.553 120.400 -0.283 0.000 2.587 29 K HA 0.557 4.877 4.320 0.000 0.000 0.276 29 K C -1.457 174.975 176.600 -0.279 0.000 0.956 29 K CA -0.929 55.200 56.287 -0.263 0.000 0.857 29 K CB 1.303 33.762 32.500 -0.068 0.000 1.431 29 K HN -0.082 nan 8.250 nan 0.000 0.420 30 Y N 2.621 122.924 120.300 0.004 0.000 2.539 30 Y HA 0.111 4.661 4.550 0.000 0.000 0.352 30 Y C 1.119 177.061 175.900 0.071 0.000 1.004 30 Y CA -0.362 57.795 58.100 0.094 0.000 1.278 30 Y CB 0.979 39.550 38.460 0.185 0.000 1.136 30 Y HN 0.664 nan 8.280 nan 0.000 0.528 31 E N 1.405 121.711 120.200 0.177 0.000 2.219 31 E HA -0.117 4.233 4.350 0.000 0.000 0.198 31 E C 0.124 176.792 176.600 0.114 0.000 0.998 31 E CA 1.091 57.557 56.400 0.110 0.000 0.818 31 E CB -0.008 29.738 29.700 0.076 0.000 0.741 31 E HN 0.476 nan 8.360 nan 0.000 0.477 32 T N 2.142 116.786 114.554 0.150 0.000 3.331 32 T HA 0.229 4.580 4.350 0.000 0.000 0.381 32 T C -2.056 172.727 174.700 0.139 0.000 1.656 32 T CA -1.307 60.859 62.100 0.110 0.000 1.453 32 T CB 1.473 70.379 68.868 0.063 0.000 1.066 32 T HN -0.117 nan 8.240 nan 0.000 0.655 33 P HA -0.113 nan 4.420 nan 0.000 0.218 33 P C 0.439 177.769 177.300 0.051 0.000 1.146 33 P CA 1.031 64.189 63.100 0.097 0.000 0.813 33 P CB 0.351 32.094 31.700 0.073 0.000 0.778 34 E N -0.563 119.668 120.200 0.053 0.000 3.666 34 E HA 0.173 4.524 4.350 0.000 0.000 0.230 34 E C -0.714 175.874 176.600 -0.021 0.000 1.235 34 E CA -0.408 55.995 56.400 0.004 0.000 1.096 34 E CB -0.175 29.550 29.700 0.042 0.000 1.287 34 E HN 0.023 nan 8.360 nan 0.000 0.406 35 L N 2.918 124.114 121.223 -0.046 0.000 2.485 35 L HA 0.157 4.497 4.340 0.000 0.000 0.275 35 L C -0.239 176.492 176.870 -0.231 0.000 1.207 35 L CA 0.398 55.194 54.840 -0.073 0.000 0.855 35 L CB 0.421 42.415 42.059 -0.108 0.000 1.114 35 L HN 0.512 nan 8.230 nan 0.000 0.485 36 H N 3.585 122.613 119.070 -0.069 0.000 2.547 36 H HA 0.504 5.060 4.556 0.000 0.000 0.342 36 H C -0.599 174.681 175.328 -0.081 0.000 1.048 36 H CA -0.434 55.570 56.048 -0.073 0.000 1.204 36 H CB 1.922 31.655 29.762 -0.049 0.000 1.493 36 H HN 0.421 nan 8.280 nan 0.000 0.511 37 V N 0.165 120.062 119.914 -0.027 0.000 3.167 37 V HA 0.576 4.696 4.120 0.000 0.000 0.310 37 V C -0.661 175.430 176.094 -0.004 0.000 1.207 37 V CA -1.147 61.134 62.300 -0.031 0.000 1.059 37 V CB 2.633 34.403 31.823 -0.090 0.000 1.079 37 V HN 0.391 nan 8.190 nan 0.000 0.446 38 K N 0.766 121.174 120.400 0.013 0.000 2.118 38 K HA 0.642 4.962 4.320 0.000 0.000 0.254 38 K C -0.552 176.080 176.600 0.052 0.000 0.961 38 K CA -0.793 55.512 56.287 0.030 0.000 0.876 38 K CB 2.095 34.610 32.500 0.025 0.000 1.077 38 K HN 0.664 nan 8.250 nan 0.000 0.440 39 V N 1.670 121.622 119.914 0.063 0.000 2.644 39 V HA 0.086 4.206 4.120 0.000 0.000 0.305 39 V C 1.599 177.737 176.094 0.074 0.000 1.053 39 V CA 1.887 64.240 62.300 0.089 0.000 1.186 39 V CB 0.003 31.872 31.823 0.076 0.000 0.895 39 V HN 1.094 nan 8.190 nan 0.000 0.490 40 G N 3.649 112.504 108.800 0.092 0.000 2.284 40 G HA2 -0.197 3.763 3.960 0.000 0.000 0.230 40 G HA3 -0.197 3.763 3.960 0.000 0.000 0.230 40 G C 0.032 174.972 174.900 0.067 0.000 1.021 40 G CA 0.036 45.173 45.100 0.061 0.000 0.619 40 G HN 0.668 nan 8.290 nan 0.000 0.510 41 D N 1.540 121.989 120.400 0.080 0.000 2.449 41 D HA 0.444 5.084 4.640 0.000 0.000 0.236 41 D C 0.364 176.731 176.300 0.113 0.000 1.149 41 D CA 0.993 55.035 54.000 0.070 0.000 0.878 41 D CB 0.811 41.639 40.800 0.047 0.000 1.198 41 D HN 0.150 nan 8.370 nan 0.000 0.446 42 T N 1.312 115.905 114.554 0.065 0.000 2.770 42 T HA 0.363 4.713 4.350 0.000 0.000 0.283 42 T C -0.027 174.693 174.700 0.033 0.000 0.988 42 T CA -0.654 61.485 62.100 0.064 0.000 0.957 42 T CB 1.102 69.980 68.868 0.016 0.000 0.930 42 T HN -0.030 nan 8.240 nan 0.000 0.443 43 V N 4.204 124.153 119.914 0.059 0.000 2.465 43 V HA 0.454 4.574 4.120 0.000 0.000 0.279 43 V C 0.436 176.408 176.094 -0.204 0.000 1.045 43 V CA -0.534 61.668 62.300 -0.163 0.000 0.938 43 V CB 1.508 33.144 31.823 -0.312 0.000 0.986 43 V HN 0.932 nan 8.190 nan 0.000 0.467 44 T N 4.593 118.997 114.554 -0.250 0.000 2.786 44 T HA 0.374 4.725 4.350 0.000 0.000 0.283 44 T C -0.641 173.975 174.700 -0.140 0.000 0.992 44 T CA -0.306 61.754 62.100 -0.067 0.000 0.954 44 T CB 0.686 69.584 68.868 0.051 0.000 0.934 44 T HN 0.572 nan 8.240 nan 0.000 0.440 45 W N 3.542 124.873 121.300 0.052 0.000 2.376 45 W HA 0.588 5.248 4.660 0.000 0.000 0.322 45 W C -0.384 176.168 176.519 0.054 0.000 1.160 45 W CA -0.939 56.455 57.345 0.082 0.000 1.218 45 W CB 0.833 30.371 29.460 0.130 0.000 1.205 45 W HN 0.442 nan 8.180 nan 0.000 0.559 46 I N 3.651 124.370 120.570 0.249 0.000 2.468 46 I HA 0.061 4.232 4.170 0.000 0.000 0.285 46 I C 0.110 176.322 176.117 0.158 0.000 1.039 46 I CA -0.815 60.572 61.300 0.145 0.000 1.074 46 I CB 1.513 39.562 38.000 0.082 0.000 1.228 46 I HN 0.246 nan 8.210 nan 0.000 0.436 47 N N 5.789 124.576 118.700 0.146 0.000 2.470 47 N HA 0.168 4.908 4.740 0.000 0.000 0.268 47 N C 0.488 176.064 175.510 0.110 0.000 1.136 47 N CA 0.048 53.191 53.050 0.154 0.000 0.961 47 N CB 1.103 39.694 38.487 0.172 0.000 1.067 47 N HN 0.455 nan 8.380 nan 0.000 0.468 48 R N 1.621 122.181 120.500 0.100 0.000 2.397 48 R HA 0.133 4.473 4.340 0.000 0.000 0.241 48 R C 0.041 176.384 176.300 0.071 0.000 0.914 48 R CA 0.082 56.226 56.100 0.073 0.000 1.071 48 R CB 0.023 30.357 30.300 0.058 0.000 1.116 48 R HN 0.767 nan 8.270 nan 0.000 0.524 49 E N -1.673 118.585 120.200 0.096 0.000 2.404 49 E HA 0.607 4.958 4.350 0.000 0.000 0.264 49 E C 0.074 176.714 176.600 0.066 0.000 0.946 49 E CA -0.503 55.945 56.400 0.080 0.000 0.806 49 E CB 1.008 30.764 29.700 0.093 0.000 1.334 49 E HN -0.192 nan 8.360 nan 0.000 0.429 50 A N 0.763 123.606 122.820 0.038 0.000 1.902 50 A HA -0.080 4.240 4.320 0.000 0.000 0.217 50 A C 1.332 178.908 177.584 -0.014 0.000 1.181 50 A CA 1.204 53.250 52.037 0.014 0.000 0.623 50 A CB -0.575 18.430 19.000 0.009 0.000 0.818 50 A HN 0.620 nan 8.150 nan 0.000 0.443 51 M N 1.334 120.915 119.600 -0.031 0.000 2.408 51 M HA 0.168 4.648 4.480 0.000 0.000 0.363 51 M C -2.660 173.464 176.300 -0.294 0.000 1.636 51 M CA -2.409 52.806 55.300 -0.141 0.000 1.029 51 M CB -0.176 32.326 32.600 -0.163 0.000 2.068 51 M HN -0.079 nan 8.290 nan 0.000 0.466 52 P HA 0.134 nan 4.420 nan 0.000 0.269 52 P C -1.258 175.812 177.300 -0.383 0.000 1.209 52 P CA 0.419 63.400 63.100 -0.198 0.000 0.776 52 P CB 0.497 32.132 31.700 -0.108 0.000 0.876 53 H N 1.303 120.392 119.070 0.031 0.000 3.016 53 H HA 0.404 4.960 4.556 0.000 0.000 0.362 53 H C -0.227 175.095 175.328 -0.010 0.000 1.233 53 H CA -0.417 55.651 56.048 0.034 0.000 1.124 53 H CB 2.372 32.157 29.762 0.039 0.000 1.850 53 H HN 0.513 nan 8.280 nan 0.000 0.549 54 N N -0.235 118.536 118.700 0.118 0.000 3.316 54 N HA 0.370 5.110 4.740 0.000 0.000 0.300 54 N C -1.232 174.267 175.510 -0.018 0.000 1.567 54 N CA -0.542 52.489 53.050 -0.033 0.000 0.821 54 N CB 1.863 40.264 38.487 -0.143 0.000 1.748 54 N HN 0.328 nan 8.380 nan 0.000 0.603 55 V N -2.672 117.132 119.914 -0.184 0.000 2.604 55 V HA 0.625 4.745 4.120 0.000 0.000 0.305 55 V C -0.838 175.183 176.094 -0.121 0.000 1.043 55 V CA -0.604 61.528 62.300 -0.280 0.000 0.888 55 V CB 1.243 32.507 31.823 -0.932 0.000 0.995 55 V HN 0.946 nan 8.190 nan 0.000 0.429 56 H N 4.270 123.151 119.070 -0.314 0.000 3.013 56 H HA 0.622 5.178 4.556 0.000 0.000 0.326 56 H C -2.034 173.198 175.328 -0.161 0.000 0.973 56 H CA -0.914 54.981 56.048 -0.255 0.000 1.369 56 H CB 1.370 30.804 29.762 -0.546 0.000 1.598 56 H HN 0.660 nan 8.280 nan 0.000 0.518 57 F N 5.745 125.888 119.950 0.321 0.000 2.385 57 F HA 0.182 4.709 4.527 0.000 0.000 0.360 57 F C 0.582 176.563 175.800 0.301 0.000 1.122 57 F CA -0.779 57.376 58.000 0.259 0.000 1.090 57 F CB 0.979 40.076 39.000 0.162 0.000 1.150 57 F HN 0.279 nan 8.300 nan 0.000 0.472 58 V N 1.061 121.178 119.914 0.339 0.000 3.432 58 V HA 0.601 4.721 4.120 0.000 0.000 0.304 58 V C 0.718 176.949 176.094 0.228 0.000 1.107 58 V CA -1.268 61.194 62.300 0.269 0.000 1.153 58 V CB 0.006 31.908 31.823 0.131 0.000 1.072 58 V HN 0.925 nan 8.190 nan 0.000 0.485 59 A N 1.892 124.814 122.820 0.170 0.000 2.531 59 A HA 0.490 4.810 4.320 0.000 0.000 0.236 59 A C 1.595 179.243 177.584 0.107 0.000 1.062 59 A CA 0.574 52.681 52.037 0.118 0.000 0.760 59 A CB -0.829 18.223 19.000 0.088 0.000 0.995 59 A HN 2.846 nan 8.150 nan 0.000 0.501 60 G N 0.573 109.426 108.800 0.087 0.000 2.176 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 60 G C 0.732 175.703 174.900 0.117 0.000 0.979 60 G CA 0.649 45.800 45.100 0.085 0.000 0.641 60 G HN 1.205 nan 8.290 nan 0.000 0.530 61 V N 0.191 120.194 119.914 0.149 0.000 2.403 61 V HA 0.261 4.381 4.120 0.000 0.000 0.239 61 V C 2.489 178.642 176.094 0.099 0.000 1.041 61 V CA 1.847 64.281 62.300 0.224 0.000 1.051 61 V CB -0.200 31.834 31.823 0.351 0.000 0.704 61 V HN 0.308 nan 8.190 nan 0.000 0.472 62 L N -0.816 120.381 121.223 -0.044 0.000 2.590 62 L HA 0.520 4.860 4.340 0.000 0.000 0.227 62 L C 0.851 177.614 176.870 -0.177 0.000 1.099 62 L CA 0.686 55.359 54.840 -0.278 0.000 0.872 62 L CB 0.402 42.173 42.059 -0.479 0.000 1.088 62 L HN 0.502 nan 8.230 nan 0.000 0.479 63 G N -1.118 107.638 108.800 -0.074 0.000 2.495 63 G HA2 0.161 4.121 3.960 0.000 0.000 0.294 63 G HA3 0.161 4.121 3.960 0.000 0.000 0.294 63 G C -0.278 174.620 174.900 -0.003 0.000 1.397 63 G CA -0.322 44.749 45.100 -0.049 0.000 0.790 63 G HN -0.199 nan 8.290 nan 0.000 0.486 64 E N -0.249 119.950 120.200 -0.001 0.000 2.110 64 E HA 0.134 4.485 4.350 0.000 0.000 0.193 64 E C 1.424 178.037 176.600 0.022 0.000 0.988 64 E CA 1.624 58.033 56.400 0.014 0.000 0.804 64 E CB -0.205 29.500 29.700 0.008 0.000 0.745 64 E HN 0.844 nan 8.360 nan 0.000 0.458 65 A N -0.089 122.738 122.820 0.011 0.000 2.303 65 A HA 0.722 5.042 4.320 0.000 0.000 0.317 65 A C 0.106 177.710 177.584 0.033 0.000 1.149 65 A CA -0.110 51.938 52.037 0.018 0.000 0.822 65 A CB 0.907 19.907 19.000 0.001 0.000 1.131 65 A HN 0.305 nan 8.150 nan 0.000 0.493 66 A N 0.473 123.331 122.820 0.063 0.000 2.346 66 A HA 0.501 4.821 4.320 0.000 0.000 0.252 66 A C -0.274 177.349 177.584 0.065 0.000 1.089 66 A CA -0.157 51.950 52.037 0.117 0.000 0.797 66 A CB 0.114 19.228 19.000 0.190 0.000 1.047 66 A HN 1.615 nan 8.150 nan 0.000 0.494 67 L N 0.799 122.093 121.223 0.119 0.000 2.324 67 L HA 0.443 4.783 4.340 0.000 0.000 0.274 67 L C -0.560 176.334 176.870 0.040 0.000 1.012 67 L CA -0.281 54.584 54.840 0.042 0.000 0.859 67 L CB 0.510 42.547 42.059 -0.038 0.000 1.224 67 L HN 0.587 nan 8.230 nan 0.000 0.429 68 K N 4.485 124.794 120.400 -0.151 0.000 2.244 68 K HA 0.514 4.834 4.320 0.000 0.000 0.263 68 K C 0.657 177.114 176.600 -0.239 0.000 1.103 68 K CA -0.343 55.729 56.287 -0.359 0.000 0.966 68 K CB 0.721 32.920 32.500 -0.502 0.000 1.429 68 K HN 0.825 nan 8.250 nan 0.000 0.434 69 G N 3.606 112.285 108.800 -0.201 0.000 2.690 69 G HA2 0.047 4.007 3.960 0.000 0.000 0.239 69 G HA3 0.047 4.007 3.960 0.000 0.000 0.239 69 G C -2.135 172.496 174.900 -0.448 0.000 1.233 69 G CA -0.799 44.060 45.100 -0.401 0.000 0.847 69 G HN 0.300 nan 8.290 nan 0.000 0.588 70 P HA 0.153 nan 4.420 nan 0.000 0.278 70 P C -0.082 177.033 177.300 -0.309 0.000 1.238 70 P CA -0.500 62.381 63.100 -0.365 0.000 0.794 70 P CB 0.987 32.500 31.700 -0.312 0.000 0.955 71 M N 2.784 122.270 119.600 -0.192 0.000 2.252 71 M HA 0.156 4.636 4.480 0.000 0.000 0.348 71 M C 0.577 176.817 176.300 -0.100 0.000 1.334 71 M CA 0.855 56.077 55.300 -0.130 0.000 1.071 71 M CB -0.772 31.766 32.600 -0.104 0.000 1.763 71 M HN 0.370 nan 8.290 nan 0.000 0.452 72 M N 2.808 122.376 119.600 -0.052 0.000 2.300 72 M HA 0.327 4.807 4.480 0.000 0.000 0.348 72 M C 0.192 176.494 176.300 0.004 0.000 1.151 72 M CA -0.349 54.939 55.300 -0.019 0.000 1.046 72 M CB 1.605 34.221 32.600 0.028 0.000 1.647 72 M HN 0.502 nan 8.290 nan 0.000 0.451 73 K N 1.141 121.540 120.400 -0.002 0.000 2.209 73 K HA 0.350 4.670 4.320 0.000 0.000 0.238 73 K C -0.235 176.381 176.600 0.027 0.000 1.028 73 K CA -0.842 55.448 56.287 0.004 0.000 0.935 73 K CB 0.716 33.215 32.500 -0.002 0.000 1.162 73 K HN 0.446 nan 8.250 nan 0.000 0.485 74 K N 1.959 122.376 120.400 0.030 0.000 2.511 74 K HA -0.152 4.168 4.320 0.000 0.000 0.280 74 K C -0.614 176.007 176.600 0.036 0.000 1.008 74 K CA 0.706 57.018 56.287 0.042 0.000 1.050 74 K CB 0.230 32.751 32.500 0.034 0.000 0.889 74 K HN 0.479 nan 8.250 nan 0.000 0.484 75 E N 1.526 121.752 120.200 0.043 0.000 2.476 75 E HA -0.250 4.100 4.350 0.000 0.000 0.251 75 E C -1.072 175.540 176.600 0.020 0.000 1.130 75 E CA 1.027 57.449 56.400 0.036 0.000 0.736 75 E CB -1.155 28.567 29.700 0.036 0.000 1.298 75 E HN 0.670 nan 8.360 nan 0.000 0.400 76 Q N -0.928 118.875 119.800 0.005 0.000 2.353 76 Q HA 0.732 5.072 4.340 0.000 0.000 0.268 76 Q C -0.441 175.499 176.000 -0.100 0.000 1.045 76 Q CA -0.256 55.517 55.803 -0.049 0.000 0.811 76 Q CB 2.319 31.037 28.738 -0.034 0.000 1.305 76 Q HN 0.227 nan 8.270 nan 0.000 0.447 77 A N 1.990 124.617 122.820 -0.321 0.000 2.354 77 A HA 0.749 5.069 4.320 0.000 0.000 0.321 77 A C -1.938 175.296 177.584 -0.584 0.000 1.125 77 A CA -0.381 51.408 52.037 -0.413 0.000 0.799 77 A CB 1.205 19.920 19.000 -0.474 0.000 1.293 77 A HN 0.662 nan 8.150 nan 0.000 0.452 78 Y N 0.271 120.398 120.300 -0.289 0.000 2.504 78 Y HA 0.627 5.178 4.550 0.000 0.000 0.344 78 Y C -0.468 175.578 175.900 0.243 0.000 1.023 78 Y CA -0.811 57.256 58.100 -0.056 0.000 1.020 78 Y CB 2.208 40.679 38.460 0.019 0.000 1.282 78 Y HN 0.662 nan 8.280 nan 0.000 0.454 79 S N 5.078 120.636 115.700 -0.237 0.000 2.568 79 S HA 0.830 5.300 4.470 0.000 0.000 0.293 79 S C -1.517 172.885 174.600 -0.330 0.000 1.089 79 S CA -0.810 57.338 58.200 -0.086 0.000 0.945 79 S CB 1.659 64.922 63.200 0.105 0.000 1.077 79 S HN 0.577 nan 8.310 nan 0.000 0.485 80 L N 1.359 122.527 121.223 -0.092 0.000 2.445 80 L HA 0.557 4.898 4.340 0.000 0.000 0.262 80 L C -0.874 175.863 176.870 -0.222 0.000 0.974 80 L CA -0.613 54.070 54.840 -0.262 0.000 0.822 80 L CB 2.622 44.492 42.059 -0.315 0.000 1.339 80 L HN 0.547 nan 8.230 nan 0.000 0.409 81 T N 2.068 116.426 114.554 -0.328 0.000 2.842 81 T HA 0.500 4.850 4.350 0.000 0.000 0.308 81 T C -0.478 174.055 174.700 -0.278 0.000 1.041 81 T CA -0.311 61.689 62.100 -0.167 0.000 0.964 81 T CB 0.149 68.956 68.868 -0.102 0.000 0.972 81 T HN 0.073 nan 8.240 nan 0.000 0.460 82 F N 2.609 122.531 119.950 -0.047 0.000 2.456 82 F HA 0.334 4.861 4.527 0.000 0.000 0.358 82 F C 1.813 177.603 175.800 -0.016 0.000 1.095 82 F CA -0.653 57.324 58.000 -0.039 0.000 1.216 82 F CB 0.825 39.855 39.000 0.049 0.000 1.125 82 F HN 0.513 nan 8.300 nan 0.000 0.549 83 T N -1.290 113.316 114.554 0.087 0.000 3.288 83 T HA 0.333 4.683 4.350 0.000 0.000 0.293 83 T C -0.239 174.512 174.700 0.084 0.000 1.008 83 T CA -0.419 61.717 62.100 0.060 0.000 0.929 83 T CB -0.297 68.566 68.868 -0.008 0.000 1.152 83 T HN 0.660 nan 8.240 nan 0.000 0.517 84 E N 0.700 120.995 120.200 0.158 0.000 2.406 84 E HA 0.551 4.902 4.350 0.000 0.000 0.297 84 E C -0.751 176.008 176.600 0.266 0.000 0.917 84 E CA -0.669 55.833 56.400 0.170 0.000 0.795 84 E CB 1.755 31.540 29.700 0.140 0.000 1.285 84 E HN 0.425 nan 8.360 nan 0.000 0.400 85 A N 2.534 125.457 122.820 0.172 0.000 2.520 85 A HA 0.610 4.930 4.320 0.000 0.000 0.235 85 A C 0.683 178.334 177.584 0.111 0.000 1.065 85 A CA 1.173 53.286 52.037 0.128 0.000 0.764 85 A CB 0.208 19.248 19.000 0.067 0.000 1.002 85 A HN 0.855 nan 8.150 nan 0.000 0.502 86 G N -0.288 108.481 108.800 -0.051 0.000 2.369 86 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 86 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 86 G C -0.807 173.693 174.900 -0.667 0.000 1.301 86 G CA -0.177 44.759 45.100 -0.274 0.000 0.913 86 G HN 1.052 nan 8.290 nan 0.000 0.540 87 T N 0.768 114.881 114.554 -0.735 0.000 2.792 87 T HA 0.659 5.009 4.350 0.000 0.000 0.280 87 T C -1.465 172.824 174.700 -0.685 0.000 0.990 87 T CA -0.078 61.649 62.100 -0.621 0.000 0.960 87 T CB 0.946 69.655 68.868 -0.264 0.000 0.939 87 T HN 0.442 nan 8.240 nan 0.000 0.439 88 Y N 1.312 121.708 120.300 0.160 0.000 2.331 88 Y HA 0.477 5.028 4.550 0.000 0.000 0.334 88 Y C -0.071 176.022 175.900 0.322 0.000 0.960 88 Y CA -1.653 56.637 58.100 0.318 0.000 1.130 88 Y CB 0.877 39.657 38.460 0.533 0.000 1.164 88 Y HN 0.548 nan 8.280 nan 0.000 0.458 89 D N 2.691 123.287 120.400 0.328 0.000 2.175 89 D HA 0.445 5.085 4.640 0.000 0.000 0.248 89 D C -0.866 175.421 176.300 -0.023 0.000 1.047 89 D CA -0.156 53.908 54.000 0.107 0.000 0.883 89 D CB 1.083 41.892 40.800 0.015 0.000 1.180 89 D HN 0.469 nan 8.370 nan 0.000 0.438 90 Y N -1.374 118.702 120.300 -0.374 0.000 2.644 90 Y HA 0.677 5.227 4.550 0.000 0.000 0.338 90 Y C -0.743 174.997 175.900 -0.267 0.000 1.119 90 Y CA -1.144 56.561 58.100 -0.659 0.000 1.060 90 Y CB 1.283 38.822 38.460 -1.535 0.000 1.294 90 Y HN 0.532 nan 8.280 nan 0.000 0.472 91 H N -0.547 118.367 119.070 -0.260 0.000 2.942 91 H HA 0.545 5.101 4.556 0.000 0.000 0.316 91 H C -1.510 173.871 175.328 0.087 0.000 1.323 91 H CA -1.371 54.606 56.048 -0.118 0.000 1.144 91 H CB 1.492 31.153 29.762 -0.168 0.000 1.866 91 H HN 1.033 nan 8.280 nan 0.000 0.545 92 C N 1.939 121.282 119.300 0.070 0.000 2.307 92 C HA 0.268 4.728 4.460 0.000 0.000 0.340 92 C C 1.909 176.849 174.990 -0.084 0.000 1.275 92 C CA 0.341 59.362 59.018 0.005 0.000 1.811 92 C CB -0.193 27.588 27.740 0.069 0.000 2.372 92 C HN 0.894 nan 8.230 nan 0.000 0.531 93 T N 5.886 120.360 114.554 -0.133 0.000 2.607 93 T HA -0.101 4.249 4.350 0.000 0.000 0.267 93 T C -0.688 173.984 174.700 -0.047 0.000 1.049 93 T CA 2.281 64.386 62.100 0.008 0.000 1.162 93 T CB -0.868 68.009 68.868 0.015 0.000 0.863 93 T HN 0.778 nan 8.240 nan 0.000 0.424 94 P HA -0.023 nan 4.420 nan 0.000 0.233 94 P C -0.358 176.669 177.300 -0.456 0.000 1.167 94 P CA 1.118 63.976 63.100 -0.404 0.000 0.770 94 P CB -0.187 31.139 31.700 -0.623 0.000 0.837 95 H N -0.632 118.369 119.070 -0.116 0.000 2.336 95 H HA 0.301 4.857 4.556 0.000 0.000 0.230 95 H C -1.983 173.033 175.328 -0.519 0.000 1.426 95 H CA -2.007 53.754 56.048 -0.478 0.000 1.359 95 H CB 0.681 30.013 29.762 -0.716 0.000 1.555 95 H HN 0.014 nan 8.280 nan 0.000 0.512 96 P HA -0.228 nan 4.420 nan 0.000 0.220 96 P C 0.990 178.286 177.300 -0.007 0.000 1.144 96 P CA 1.127 64.235 63.100 0.014 0.000 0.800 96 P CB -0.128 31.585 31.700 0.023 0.000 0.772 97 F N -3.300 116.697 119.950 0.079 0.000 2.502 97 F HA 0.154 4.682 4.527 0.000 0.000 0.298 97 F C 1.005 176.830 175.800 0.041 0.000 1.111 97 F CA -0.037 57.986 58.000 0.039 0.000 1.445 97 F CB -1.393 37.625 39.000 0.030 0.000 1.081 97 F HN -0.230 nan 8.300 nan 0.000 0.558 98 M N 2.392 121.784 119.600 -0.345 0.000 2.135 98 M HA 0.323 4.804 4.480 0.000 0.000 0.345 98 M C -0.382 175.948 176.300 0.050 0.000 1.340 98 M CA 0.487 55.666 55.300 -0.201 0.000 1.162 98 M CB 0.730 33.068 32.600 -0.438 0.000 1.570 98 M HN 0.092 nan 8.290 nan 0.000 0.454 99 R N 1.276 121.828 120.500 0.087 0.000 2.854 99 R HA 0.898 5.238 4.340 0.000 0.000 0.271 99 R C -0.351 175.881 176.300 -0.114 0.000 0.994 99 R CA -0.832 55.252 56.100 -0.025 0.000 0.945 99 R CB 2.489 32.748 30.300 -0.069 0.000 1.194 99 R HN 0.812 nan 8.270 nan 0.000 0.476 100 G N 0.593 109.003 108.800 -0.651 0.000 2.608 100 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 100 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 100 G C -1.877 172.582 174.900 -0.735 0.000 1.425 100 G CA -0.772 43.893 45.100 -0.725 0.000 0.787 100 G HN 0.540 nan 8.290 nan 0.000 0.484 101 K N -1.494 118.829 120.400 -0.128 0.000 2.556 101 K HA 0.758 5.079 4.320 0.000 0.000 0.274 101 K C -1.895 174.825 176.600 0.199 0.000 0.966 101 K CA -0.932 55.424 56.287 0.116 0.000 0.865 101 K CB 2.365 34.858 32.500 -0.012 0.000 1.444 101 K HN 0.454 nan 8.250 nan 0.000 0.433 102 V N 1.928 121.947 119.914 0.176 0.000 2.444 102 V HA 0.308 4.428 4.120 0.000 0.000 0.294 102 V C -0.818 175.135 176.094 -0.236 0.000 1.022 102 V CA -0.879 61.373 62.300 -0.080 0.000 0.850 102 V CB 1.662 33.324 31.823 -0.267 0.000 0.992 102 V HN 0.598 nan 8.190 nan 0.000 0.426 103 V N 6.011 125.705 119.914 -0.368 0.000 2.364 103 V HA 0.364 4.485 4.120 0.000 0.000 0.272 103 V C -0.024 175.922 176.094 -0.248 0.000 1.036 103 V CA -0.454 61.626 62.300 -0.367 0.000 0.880 103 V CB 1.583 33.062 31.823 -0.574 0.000 0.991 103 V HN 0.620 nan 8.190 nan 0.000 0.460 104 V N 5.604 125.414 119.914 -0.173 0.000 2.347 104 V HA 0.490 4.611 4.120 0.000 0.000 0.280 104 V C 0.076 176.167 176.094 -0.006 0.000 1.021 104 V CA -0.466 61.800 62.300 -0.056 0.000 0.847 104 V CB 1.106 32.973 31.823 0.074 0.000 0.990 104 V HN 0.948 nan 8.190 nan 0.000 0.444 105 E N 0.000 120.210 120.200 0.017 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.417 56.400 0.029 0.000 0.976 105 E CB 0.000 29.726 29.700 0.043 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440