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 1mg2_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 0.000 176.236 176.300 -0.107 0.000 2.045 1 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 2 K N 0.620 120.919 120.400 -0.168 0.000 2.418 2 K HA 0.659 4.979 4.320 0.000 0.000 0.195 2 K C -0.071 176.341 176.600 -0.314 0.000 1.035 2 K CA 0.729 56.882 56.287 -0.224 0.000 1.003 2 K CB 1.060 33.326 32.500 -0.390 0.000 0.793 2 K HN 0.267 nan 8.250 nan 0.000 0.494 3 A N -0.747 121.859 122.820 -0.355 0.000 2.586 3 A HA 0.593 4.913 4.320 0.000 0.000 0.290 3 A C -1.014 176.367 177.584 -0.338 0.000 1.086 3 A CA -0.744 51.024 52.037 -0.448 0.000 0.665 3 A CB 0.867 19.354 19.000 -0.856 0.000 1.279 3 A HN 0.083 nan 8.150 nan 0.000 0.423 4 T N -1.505 112.859 114.554 -0.315 0.000 2.916 4 T HA 0.709 5.059 4.350 0.000 0.000 0.292 4 T C -0.888 173.669 174.700 -0.238 0.000 1.055 4 T CA -0.485 61.481 62.100 -0.223 0.000 1.009 4 T CB 1.132 69.907 68.868 -0.155 0.000 1.118 4 T HN 0.557 nan 8.240 nan 0.000 0.497 5 I N 3.186 123.651 120.570 -0.175 0.000 2.330 5 I HA 0.350 4.520 4.170 0.000 0.000 0.286 5 I C -1.600 174.445 176.117 -0.120 0.000 1.025 5 I CA -2.323 58.877 61.300 -0.166 0.000 1.197 5 I CB 1.087 39.040 38.000 -0.078 0.000 1.358 5 I HN 0.514 nan 8.210 nan 0.000 0.467 6 P HA -0.094 nan 4.420 nan 0.000 0.216 6 P C 0.129 177.381 177.300 -0.081 0.000 1.150 6 P CA 0.940 63.975 63.100 -0.108 0.000 0.837 6 P CB 0.320 31.950 31.700 -0.116 0.000 0.786 7 S N -1.011 114.676 115.700 -0.022 0.000 2.750 7 S HA 0.177 4.647 4.470 0.000 0.000 0.276 7 S C 0.633 175.351 174.600 0.197 0.000 1.165 7 S CA -0.562 57.678 58.200 0.068 0.000 1.047 7 S CB 0.704 63.959 63.200 0.092 0.000 1.056 7 S HN -0.199 nan 8.310 nan 0.000 0.481 8 E N 2.353 122.646 120.200 0.155 0.000 2.204 8 E HA 0.035 4.386 4.350 0.000 0.000 0.195 8 E C 0.151 176.889 176.600 0.229 0.000 0.990 8 E CA 0.739 57.260 56.400 0.200 0.000 0.821 8 E CB 0.174 29.929 29.700 0.092 0.000 0.750 8 E HN 0.599 nan 8.360 nan 0.000 0.477 9 S N 0.817 116.643 115.700 0.210 0.000 2.593 9 S HA 0.482 4.952 4.470 0.000 0.000 0.297 9 S C -2.510 172.256 174.600 0.277 0.000 1.112 9 S CA -1.348 56.953 58.200 0.169 0.000 1.043 9 S CB 1.902 65.169 63.200 0.113 0.000 1.054 9 S HN -0.053 nan 8.310 nan 0.000 0.516 10 P HA 0.336 nan 4.420 nan 0.000 0.271 10 P C -0.930 176.481 177.300 0.185 0.000 1.218 10 P CA -0.250 62.926 63.100 0.128 0.000 0.780 10 P CB 0.252 31.951 31.700 -0.001 0.000 0.901 11 F N -0.376 119.639 119.950 0.108 0.000 2.639 11 F HA 0.836 5.364 4.527 0.000 0.000 0.339 11 F C -0.199 175.642 175.800 0.069 0.000 1.071 11 F CA -2.228 55.816 58.000 0.073 0.000 0.994 11 F CB 0.133 39.170 39.000 0.062 0.000 1.341 11 F HN 0.233 nan 8.300 nan 0.000 0.498 12 A N 0.504 123.474 122.820 0.250 0.000 2.511 12 A HA 0.495 4.815 4.320 0.000 0.000 0.242 12 A C 1.238 178.900 177.584 0.130 0.000 1.069 12 A CA 0.103 52.221 52.037 0.136 0.000 0.763 12 A CB -0.256 18.825 19.000 0.133 0.000 1.001 12 A HN 1.378 nan 8.150 nan 0.000 0.498 13 A N 2.820 125.666 122.820 0.042 0.000 1.972 13 A HA 0.127 4.448 4.320 0.000 0.000 0.219 13 A C 2.338 179.977 177.584 0.091 0.000 1.169 13 A CA 2.127 54.187 52.037 0.039 0.000 0.635 13 A CB -0.891 18.122 19.000 0.022 0.000 0.810 13 A HN 1.763 nan 8.150 nan 0.000 0.446 14 A N -0.033 122.840 122.820 0.087 0.000 2.024 14 A HA -0.200 4.120 4.320 0.000 0.000 0.220 14 A C 1.790 179.435 177.584 0.101 0.000 1.164 14 A CA 1.626 53.711 52.037 0.080 0.000 0.643 14 A CB -0.497 18.542 19.000 0.065 0.000 0.806 14 A HN 0.670 nan 8.150 nan 0.000 0.451 15 E N -0.322 119.971 120.200 0.155 0.000 2.478 15 E HA 0.046 4.396 4.350 0.000 0.000 0.198 15 E C -0.318 176.383 176.600 0.168 0.000 1.046 15 E CA -0.118 56.376 56.400 0.157 0.000 0.870 15 E CB -0.033 29.787 29.700 0.201 0.000 0.818 15 E HN 0.377 nan 8.360 nan 0.000 0.527 16 V N 2.201 122.236 119.914 0.200 0.000 2.508 16 V HA 0.131 4.252 4.120 0.000 0.000 0.281 16 V C 0.489 176.638 176.094 0.092 0.000 1.041 16 V CA -0.355 62.052 62.300 0.177 0.000 1.016 16 V CB 0.834 32.752 31.823 0.159 0.000 0.984 16 V HN 0.138 nan 8.190 nan 0.000 0.478 17 A N 4.547 127.406 122.820 0.066 0.000 2.445 17 A HA 0.284 4.604 4.320 0.000 0.000 0.242 17 A C 0.210 177.813 177.584 0.032 0.000 1.075 17 A CA -0.504 51.555 52.037 0.038 0.000 0.777 17 A CB 0.016 19.028 19.000 0.021 0.000 1.013 17 A HN 0.826 nan 8.150 nan 0.000 0.493 18 D N 0.297 120.711 120.400 0.024 0.000 2.399 18 D HA 0.392 5.032 4.640 0.000 0.000 0.241 18 D C 1.387 177.695 176.300 0.013 0.000 1.133 18 D CA 1.762 55.773 54.000 0.019 0.000 0.890 18 D CB 0.816 41.625 40.800 0.016 0.000 1.201 18 D HN 1.070 nan 8.370 nan 0.000 0.432 19 G N 0.660 109.466 108.800 0.010 0.000 2.234 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 19 G C 0.594 175.495 174.900 0.002 0.000 0.987 19 G CA 0.428 45.531 45.100 0.005 0.000 0.625 19 G HN 0.870 nan 8.290 nan 0.000 0.532 20 A N 0.016 122.840 122.820 0.006 0.000 2.448 20 A HA 0.590 4.910 4.320 0.000 0.000 0.239 20 A C 0.708 178.283 177.584 -0.015 0.000 1.080 20 A CA 0.300 52.338 52.037 0.002 0.000 0.779 20 A CB 0.184 19.196 19.000 0.020 0.000 1.026 20 A HN 0.850 nan 8.150 nan 0.000 0.499 21 I N 1.789 122.340 120.570 -0.031 0.000 2.379 21 I HA 0.222 4.393 4.170 0.000 0.000 0.290 21 I C -0.505 175.548 176.117 -0.107 0.000 1.063 21 I CA 0.120 61.382 61.300 -0.062 0.000 1.351 21 I CB 0.480 38.439 38.000 -0.068 0.000 1.410 21 I HN 0.231 nan 8.210 nan 0.000 0.505 22 V N 7.325 127.176 119.914 -0.104 0.000 2.769 22 V HA 0.437 4.557 4.120 0.000 0.000 0.312 22 V C -0.222 175.777 176.094 -0.159 0.000 1.061 22 V CA -0.720 61.501 62.300 -0.132 0.000 0.931 22 V CB 2.582 34.375 31.823 -0.049 0.000 1.010 22 V HN 0.325 nan 8.190 nan 0.000 0.433 23 V N 3.138 122.909 119.914 -0.238 0.000 2.376 23 V HA 0.395 4.515 4.120 0.000 0.000 0.287 23 V C -0.527 175.598 176.094 0.052 0.000 1.015 23 V CA -0.681 61.535 62.300 -0.141 0.000 0.834 23 V CB 1.526 33.138 31.823 -0.353 0.000 1.001 23 V HN 0.845 nan 8.190 nan 0.000 0.428 24 D N 4.617 125.076 120.400 0.099 0.000 2.304 24 D HA 0.496 5.136 4.640 0.000 0.000 0.247 24 D C -0.307 176.104 176.300 0.185 0.000 1.089 24 D CA 0.086 54.164 54.000 0.129 0.000 0.910 24 D CB 2.384 43.233 40.800 0.081 0.000 1.199 24 D HN 0.332 nan 8.370 nan 0.000 0.426 25 I N 1.155 121.819 120.570 0.158 0.000 2.418 25 I HA 0.584 4.754 4.170 0.000 0.000 0.287 25 I C -0.118 176.005 176.117 0.011 0.000 1.008 25 I CA -0.469 60.866 61.300 0.058 0.000 1.104 25 I CB 1.717 39.735 38.000 0.030 0.000 1.264 25 I HN 0.322 nan 8.210 nan 0.000 0.438 26 A N 4.749 127.543 122.820 -0.042 0.000 2.601 26 A HA 0.632 4.952 4.320 0.000 0.000 0.291 26 A C -0.579 176.997 177.584 -0.013 0.000 1.075 26 A CA -0.697 51.345 52.037 0.009 0.000 0.671 26 A CB 1.294 20.316 19.000 0.036 0.000 1.277 26 A HN 0.549 nan 8.150 nan 0.000 0.417 27 K N 1.235 121.651 120.400 0.027 0.000 3.071 27 K HA -0.157 4.163 4.320 0.000 0.000 0.262 27 K C 0.168 176.774 176.600 0.010 0.000 0.977 27 K CA 1.095 57.396 56.287 0.023 0.000 0.721 27 K CB -1.543 30.966 32.500 0.016 0.000 1.293 27 K HN 1.499 nan 8.250 nan 0.000 0.475 28 M N -2.076 117.532 119.600 0.012 0.000 2.249 28 M HA -0.284 4.196 4.480 0.000 0.000 0.198 28 M C 0.254 176.484 176.300 -0.116 0.000 0.394 28 M CA 1.949 57.247 55.300 -0.003 0.000 0.427 28 M CB -2.135 30.553 32.600 0.147 0.000 1.307 28 M HN 0.600 nan 8.290 nan 0.000 0.924 29 K N -1.914 118.324 120.400 -0.270 0.000 2.597 29 K HA 0.600 4.920 4.320 0.000 0.000 0.282 29 K C -1.456 174.979 176.600 -0.276 0.000 0.975 29 K CA -1.004 55.130 56.287 -0.255 0.000 0.867 29 K CB 1.193 33.662 32.500 -0.052 0.000 1.465 29 K HN -0.086 nan 8.250 nan 0.000 0.417 30 Y N 2.152 122.466 120.300 0.022 0.000 2.452 30 Y HA 0.144 4.694 4.550 0.000 0.000 0.348 30 Y C 1.094 177.047 175.900 0.087 0.000 0.985 30 Y CA -0.461 57.706 58.100 0.113 0.000 1.214 30 Y CB 1.147 39.735 38.460 0.213 0.000 1.136 30 Y HN 0.654 nan 8.280 nan 0.000 0.523 31 E N 1.513 121.832 120.200 0.198 0.000 2.267 31 E HA -0.100 4.250 4.350 0.000 0.000 0.197 31 E C -0.027 176.649 176.600 0.126 0.000 0.998 31 E CA 1.020 57.496 56.400 0.126 0.000 0.830 31 E CB 0.051 29.805 29.700 0.091 0.000 0.751 31 E HN 0.499 nan 8.360 nan 0.000 0.491 32 T N 1.986 116.640 114.554 0.166 0.000 3.150 32 T HA 0.233 4.583 4.350 0.000 0.000 0.383 32 T C -2.138 172.659 174.700 0.163 0.000 1.313 32 T CA -1.283 60.893 62.100 0.127 0.000 1.235 32 T CB 1.718 70.637 68.868 0.085 0.000 1.088 32 T HN -0.112 nan 8.240 nan 0.000 0.556 33 P HA -0.016 nan 4.420 nan 0.000 0.222 33 P C 0.425 177.761 177.300 0.061 0.000 1.147 33 P CA 0.796 63.958 63.100 0.103 0.000 0.790 33 P CB 0.444 32.192 31.700 0.080 0.000 0.780 34 E N -0.159 120.092 120.200 0.085 0.000 3.651 34 E HA 0.179 4.529 4.350 0.000 0.000 0.220 34 E C -0.821 175.865 176.600 0.144 0.000 1.222 34 E CA -0.441 56.011 56.400 0.086 0.000 1.114 34 E CB -0.096 29.670 29.700 0.111 0.000 1.278 34 E HN 0.039 nan 8.360 nan 0.000 0.412 35 L N 3.310 124.585 121.223 0.086 0.000 2.455 35 L HA 0.192 4.532 4.340 0.000 0.000 0.272 35 L C -0.474 176.394 176.870 -0.004 0.000 1.174 35 L CA 0.250 55.127 54.840 0.061 0.000 0.869 35 L CB 0.373 42.427 42.059 -0.009 0.000 1.130 35 L HN 0.498 nan 8.230 nan 0.000 0.474 36 H N 4.392 123.430 119.070 -0.053 0.000 2.481 36 H HA 0.483 5.039 4.556 0.000 0.000 0.333 36 H C -0.361 174.926 175.328 -0.068 0.000 1.066 36 H CA -0.507 55.505 56.048 -0.061 0.000 1.209 36 H CB 2.025 31.762 29.762 -0.042 0.000 1.445 36 H HN 0.504 nan 8.280 nan 0.000 0.488 37 V N 0.262 120.165 119.914 -0.018 0.000 3.156 37 V HA 0.586 4.707 4.120 0.000 0.000 0.310 37 V C -0.806 175.286 176.094 -0.003 0.000 1.234 37 V CA -1.089 61.198 62.300 -0.022 0.000 1.065 37 V CB 2.568 34.349 31.823 -0.070 0.000 1.088 37 V HN 0.440 nan 8.190 nan 0.000 0.451 38 K N 0.602 121.011 120.400 0.015 0.000 2.156 38 K HA 0.646 4.967 4.320 0.000 0.000 0.250 38 K C -0.730 175.901 176.600 0.051 0.000 0.955 38 K CA -0.821 55.484 56.287 0.030 0.000 0.855 38 K CB 2.138 34.655 32.500 0.027 0.000 1.101 38 K HN 0.658 nan 8.250 nan 0.000 0.434 39 V N 1.644 121.593 119.914 0.059 0.000 2.644 39 V HA 0.079 4.199 4.120 0.000 0.000 0.305 39 V C 1.557 177.694 176.094 0.072 0.000 1.053 39 V CA 1.893 64.243 62.300 0.084 0.000 1.186 39 V CB -0.098 31.767 31.823 0.070 0.000 0.895 39 V HN 1.099 nan 8.190 nan 0.000 0.490 40 G N 3.574 112.427 108.800 0.089 0.000 2.254 40 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 40 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 40 G C 0.040 174.977 174.900 0.062 0.000 1.003 40 G CA 0.035 45.170 45.100 0.058 0.000 0.622 40 G HN 0.657 nan 8.290 nan 0.000 0.507 41 D N 1.151 121.601 120.400 0.083 0.000 2.378 41 D HA 0.472 5.112 4.640 0.000 0.000 0.238 41 D C 0.314 176.679 176.300 0.109 0.000 1.180 41 D CA 0.933 54.977 54.000 0.073 0.000 0.895 41 D CB 0.785 41.619 40.800 0.057 0.000 1.192 41 D HN 0.117 nan 8.370 nan 0.000 0.438 42 T N 0.828 115.419 114.554 0.063 0.000 2.786 42 T HA 0.384 4.734 4.350 0.000 0.000 0.283 42 T C -0.157 174.560 174.700 0.029 0.000 0.992 42 T CA -0.632 61.500 62.100 0.052 0.000 0.954 42 T CB 1.179 70.051 68.868 0.006 0.000 0.934 42 T HN -0.030 nan 8.240 nan 0.000 0.440 43 V N 3.874 123.815 119.914 0.046 0.000 2.481 43 V HA 0.540 4.661 4.120 0.000 0.000 0.286 43 V C 0.349 176.306 176.094 -0.229 0.000 1.042 43 V CA -0.566 61.635 62.300 -0.165 0.000 0.928 43 V CB 1.725 33.368 31.823 -0.300 0.000 0.986 43 V HN 0.926 nan 8.190 nan 0.000 0.462 44 T N 4.315 118.703 114.554 -0.277 0.000 2.809 44 T HA 0.387 4.737 4.350 0.000 0.000 0.284 44 T C -0.744 173.851 174.700 -0.175 0.000 0.992 44 T CA -0.301 61.743 62.100 -0.093 0.000 0.957 44 T CB 0.763 69.660 68.868 0.048 0.000 0.942 44 T HN 0.567 nan 8.240 nan 0.000 0.439 45 W N 3.625 124.961 121.300 0.060 0.000 2.365 45 W HA 0.599 5.260 4.660 0.000 0.000 0.316 45 W C -0.384 176.163 176.519 0.047 0.000 1.164 45 W CA -0.881 56.515 57.345 0.086 0.000 1.204 45 W CB 0.810 30.347 29.460 0.129 0.000 1.213 45 W HN 0.422 nan 8.180 nan 0.000 0.539 46 I N 3.529 124.241 120.570 0.237 0.000 2.478 46 I HA 0.061 4.231 4.170 0.000 0.000 0.287 46 I C -0.035 176.176 176.117 0.157 0.000 1.042 46 I CA -0.800 60.578 61.300 0.131 0.000 1.067 46 I CB 1.713 39.752 38.000 0.066 0.000 1.233 46 I HN 0.227 nan 8.210 nan 0.000 0.431 47 N N 5.828 124.613 118.700 0.141 0.000 2.430 47 N HA 0.198 4.938 4.740 0.000 0.000 0.265 47 N C 0.517 176.096 175.510 0.114 0.000 1.100 47 N CA -0.137 53.010 53.050 0.161 0.000 0.961 47 N CB 0.989 39.583 38.487 0.177 0.000 1.075 47 N HN 0.394 nan 8.380 nan 0.000 0.478 48 R N 1.720 122.287 120.500 0.112 0.000 2.334 48 R HA 0.115 4.456 4.340 0.000 0.000 0.216 48 R C -0.100 176.247 176.300 0.078 0.000 0.905 48 R CA 0.134 56.282 56.100 0.080 0.000 1.064 48 R CB -0.252 30.089 30.300 0.068 0.000 1.046 48 R HN 0.761 nan 8.270 nan 0.000 0.508 49 E N -1.838 118.424 120.200 0.105 0.000 2.410 49 E HA 0.608 4.958 4.350 0.000 0.000 0.269 49 E C -0.018 176.614 176.600 0.053 0.000 0.937 49 E CA -0.555 55.895 56.400 0.084 0.000 0.793 49 E CB 1.131 30.897 29.700 0.110 0.000 1.314 49 E HN -0.185 nan 8.360 nan 0.000 0.447 50 A N 1.026 123.861 122.820 0.025 0.000 1.969 50 A HA -0.066 4.254 4.320 0.000 0.000 0.218 50 A C 1.267 178.826 177.584 -0.041 0.000 1.169 50 A CA 0.960 52.996 52.037 -0.002 0.000 0.635 50 A CB -0.519 18.480 19.000 -0.001 0.000 0.810 50 A HN 0.625 nan 8.150 nan 0.000 0.445 51 M N 1.389 120.951 119.600 -0.063 0.000 2.390 51 M HA 0.192 4.672 4.480 0.000 0.000 0.353 51 M C -2.698 173.370 176.300 -0.387 0.000 1.623 51 M CA -2.501 52.690 55.300 -0.182 0.000 1.065 51 M CB -0.075 32.418 32.600 -0.179 0.000 2.025 51 M HN -0.099 nan 8.290 nan 0.000 0.461 52 P HA 0.161 nan 4.420 nan 0.000 0.271 52 P C -1.245 175.806 177.300 -0.415 0.000 1.216 52 P CA 0.345 63.297 63.100 -0.246 0.000 0.776 52 P CB 0.530 32.150 31.700 -0.134 0.000 0.881 53 H N 1.352 120.424 119.070 0.003 0.000 2.985 53 H HA 0.467 5.023 4.556 0.000 0.000 0.360 53 H C -0.066 175.226 175.328 -0.060 0.000 1.221 53 H CA -0.397 55.641 56.048 -0.017 0.000 1.121 53 H CB 2.332 32.098 29.762 0.006 0.000 1.854 53 H HN 0.501 nan 8.280 nan 0.000 0.551 54 N N -0.497 118.238 118.700 0.059 0.000 3.316 54 N HA 0.351 5.091 4.740 0.000 0.000 0.300 54 N C -1.300 174.158 175.510 -0.086 0.000 1.567 54 N CA -0.532 52.469 53.050 -0.081 0.000 0.821 54 N CB 1.463 39.838 38.487 -0.186 0.000 1.748 54 N HN 0.334 nan 8.380 nan 0.000 0.603 55 V N -2.857 116.902 119.914 -0.259 0.000 2.656 55 V HA 0.636 4.756 4.120 0.000 0.000 0.307 55 V C -0.922 175.027 176.094 -0.243 0.000 1.051 55 V CA -0.600 61.458 62.300 -0.403 0.000 0.893 55 V CB 1.220 32.428 31.823 -1.025 0.000 0.999 55 V HN 0.951 nan 8.190 nan 0.000 0.426 56 H N 3.950 122.758 119.070 -0.437 0.000 2.924 56 H HA 0.672 5.228 4.556 0.000 0.000 0.333 56 H C -2.001 173.153 175.328 -0.291 0.000 0.979 56 H CA -0.877 54.957 56.048 -0.355 0.000 1.326 56 H CB 1.472 30.845 29.762 -0.648 0.000 1.600 56 H HN 0.668 nan 8.280 nan 0.000 0.520 57 F N 5.393 125.526 119.950 0.305 0.000 2.427 57 F HA 0.220 4.747 4.527 0.000 0.000 0.346 57 F C 0.353 176.332 175.800 0.299 0.000 1.120 57 F CA -0.828 57.326 58.000 0.256 0.000 1.033 57 F CB 1.335 40.431 39.000 0.160 0.000 1.126 57 F HN 0.288 nan 8.300 nan 0.000 0.462 58 V N 1.060 121.181 119.914 0.346 0.000 3.185 58 V HA 0.681 4.801 4.120 0.000 0.000 0.305 58 V C 0.614 176.842 176.094 0.224 0.000 1.090 58 V CA -1.262 61.193 62.300 0.258 0.000 1.107 58 V CB 0.325 32.226 31.823 0.130 0.000 1.061 58 V HN 0.948 nan 8.190 nan 0.000 0.480 59 A N 2.083 125.003 122.820 0.167 0.000 2.565 59 A HA 0.480 4.800 4.320 0.000 0.000 0.237 59 A C 1.580 179.229 177.584 0.109 0.000 1.053 59 A CA 0.618 52.726 52.037 0.119 0.000 0.755 59 A CB -0.938 18.115 19.000 0.088 0.000 0.980 59 A HN 2.842 nan 8.150 nan 0.000 0.506 60 G N 0.798 109.653 108.800 0.092 0.000 2.175 60 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 60 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 60 G C 0.724 175.698 174.900 0.123 0.000 0.982 60 G CA 0.595 45.748 45.100 0.089 0.000 0.641 60 G HN 1.240 nan 8.290 nan 0.000 0.527 61 V N 0.282 120.292 119.914 0.161 0.000 2.436 61 V HA 0.250 4.371 4.120 0.000 0.000 0.240 61 V C 2.445 178.611 176.094 0.120 0.000 1.040 61 V CA 1.858 64.303 62.300 0.243 0.000 1.052 61 V CB -0.195 31.857 31.823 0.381 0.000 0.707 61 V HN 0.326 nan 8.190 nan 0.000 0.469 62 L N -0.660 120.538 121.223 -0.041 0.000 2.664 62 L HA 0.570 4.910 4.340 0.000 0.000 0.233 62 L C 0.808 177.578 176.870 -0.167 0.000 1.113 62 L CA 0.632 55.307 54.840 -0.275 0.000 0.896 62 L CB 0.409 42.179 42.059 -0.482 0.000 1.163 62 L HN 0.502 nan 8.230 nan 0.000 0.497 63 G N -0.800 107.963 108.800 -0.062 0.000 2.342 63 G HA2 0.089 4.049 3.960 0.000 0.000 0.297 63 G HA3 0.089 4.049 3.960 0.000 0.000 0.297 63 G C -0.300 174.603 174.900 0.004 0.000 1.313 63 G CA -0.365 44.712 45.100 -0.039 0.000 0.830 63 G HN -0.202 nan 8.290 nan 0.000 0.506 64 E N -0.199 120.004 120.200 0.005 0.000 2.110 64 E HA 0.174 4.524 4.350 0.000 0.000 0.193 64 E C 1.506 178.122 176.600 0.028 0.000 0.988 64 E CA 1.659 58.071 56.400 0.020 0.000 0.804 64 E CB -0.263 29.445 29.700 0.014 0.000 0.745 64 E HN 0.920 nan 8.360 nan 0.000 0.458 65 A N 0.014 122.844 122.820 0.017 0.000 2.304 65 A HA 0.694 5.014 4.320 0.000 0.000 0.301 65 A C 0.134 177.743 177.584 0.042 0.000 1.132 65 A CA -0.046 52.005 52.037 0.025 0.000 0.819 65 A CB 0.760 19.764 19.000 0.007 0.000 1.094 65 A HN 0.303 nan 8.150 nan 0.000 0.492 66 A N 0.613 123.476 122.820 0.071 0.000 2.406 66 A HA 0.480 4.800 4.320 0.000 0.000 0.243 66 A C -0.255 177.373 177.584 0.074 0.000 1.082 66 A CA -0.112 52.000 52.037 0.125 0.000 0.786 66 A CB 0.062 19.173 19.000 0.185 0.000 1.029 66 A HN 1.595 nan 8.150 nan 0.000 0.495 67 L N 1.082 122.380 121.223 0.125 0.000 2.318 67 L HA 0.480 4.820 4.340 0.000 0.000 0.277 67 L C -0.577 176.309 176.870 0.027 0.000 1.008 67 L CA -0.222 54.652 54.840 0.056 0.000 0.846 67 L CB 0.744 42.815 42.059 0.021 0.000 1.220 67 L HN 0.597 nan 8.230 nan 0.000 0.423 68 K N 4.567 124.870 120.400 -0.161 0.000 2.354 68 K HA 0.580 4.900 4.320 0.000 0.000 0.257 68 K C 0.489 176.933 176.600 -0.262 0.000 1.062 68 K CA -0.448 55.610 56.287 -0.382 0.000 0.971 68 K CB 1.116 33.306 32.500 -0.516 0.000 1.305 68 K HN 0.823 nan 8.250 nan 0.000 0.449 69 G N 3.504 112.150 108.800 -0.256 0.000 2.699 69 G HA2 0.119 4.079 3.960 0.000 0.000 0.246 69 G HA3 0.119 4.079 3.960 0.000 0.000 0.246 69 G C -2.145 172.470 174.900 -0.476 0.000 1.219 69 G CA -0.837 43.983 45.100 -0.465 0.000 0.866 69 G HN 0.305 nan 8.290 nan 0.000 0.572 70 P HA 0.158 nan 4.420 nan 0.000 0.277 70 P C -0.212 176.900 177.300 -0.312 0.000 1.240 70 P CA -0.437 62.450 63.100 -0.355 0.000 0.798 70 P CB 0.914 32.440 31.700 -0.290 0.000 0.979 71 M N 2.246 121.727 119.600 -0.199 0.000 2.219 71 M HA 0.231 4.711 4.480 0.000 0.000 0.353 71 M C 0.538 176.771 176.300 -0.111 0.000 1.304 71 M CA 0.484 55.696 55.300 -0.147 0.000 1.115 71 M CB -0.538 31.989 32.600 -0.121 0.000 1.664 71 M HN 0.363 nan 8.290 nan 0.000 0.459 72 M N 2.658 122.217 119.600 -0.069 0.000 2.264 72 M HA 0.322 4.802 4.480 0.000 0.000 0.352 72 M C 0.162 176.453 176.300 -0.015 0.000 1.173 72 M CA -0.275 55.007 55.300 -0.031 0.000 1.075 72 M CB 1.488 34.099 32.600 0.018 0.000 1.621 72 M HN 0.493 nan 8.290 nan 0.000 0.457 73 K N 1.197 121.587 120.400 -0.016 0.000 2.148 73 K HA 0.350 4.670 4.320 0.000 0.000 0.239 73 K C -0.318 176.288 176.600 0.011 0.000 1.018 73 K CA -0.854 55.427 56.287 -0.011 0.000 0.923 73 K CB 0.800 33.292 32.500 -0.013 0.000 1.117 73 K HN 0.437 nan 8.250 nan 0.000 0.477 74 K N 1.986 122.395 120.400 0.015 0.000 2.530 74 K HA -0.165 4.155 4.320 0.000 0.000 0.280 74 K C -0.589 176.026 176.600 0.026 0.000 1.004 74 K CA 0.755 57.060 56.287 0.030 0.000 1.071 74 K CB 0.201 32.715 32.500 0.025 0.000 0.876 74 K HN 0.477 nan 8.250 nan 0.000 0.487 75 E N 1.375 121.595 120.200 0.033 0.000 2.637 75 E HA -0.248 4.102 4.350 0.000 0.000 0.265 75 E C -1.016 175.586 176.600 0.003 0.000 1.073 75 E CA 1.038 57.453 56.400 0.024 0.000 0.778 75 E CB -1.201 28.515 29.700 0.027 0.000 1.362 75 E HN 0.686 nan 8.360 nan 0.000 0.413 76 Q N -0.880 118.913 119.800 -0.011 0.000 2.345 76 Q HA 0.758 5.099 4.340 0.000 0.000 0.268 76 Q C -0.281 175.645 176.000 -0.124 0.000 1.054 76 Q CA -0.238 55.527 55.803 -0.064 0.000 0.835 76 Q CB 2.375 31.090 28.738 -0.038 0.000 1.339 76 Q HN 0.204 nan 8.270 nan 0.000 0.447 77 A N 1.728 124.333 122.820 -0.360 0.000 2.386 77 A HA 0.763 5.083 4.320 0.000 0.000 0.308 77 A C -1.980 175.290 177.584 -0.523 0.000 1.128 77 A CA -0.430 51.325 52.037 -0.471 0.000 0.789 77 A CB 1.410 19.996 19.000 -0.691 0.000 1.325 77 A HN 0.663 nan 8.150 nan 0.000 0.437 78 Y N 0.203 120.346 120.300 -0.263 0.000 2.479 78 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 78 Y C -0.531 175.539 175.900 0.284 0.000 1.055 78 Y CA -0.619 57.493 58.100 0.021 0.000 1.023 78 Y CB 2.120 40.616 38.460 0.060 0.000 1.287 78 Y HN 0.685 nan 8.280 nan 0.000 0.447 79 S N 5.294 120.896 115.700 -0.163 0.000 2.600 79 S HA 0.831 5.301 4.470 0.000 0.000 0.300 79 S C -1.499 172.921 174.600 -0.300 0.000 1.087 79 S CA -0.845 57.322 58.200 -0.053 0.000 0.965 79 S CB 1.775 65.039 63.200 0.107 0.000 1.089 79 S HN 0.582 nan 8.310 nan 0.000 0.496 80 L N 1.416 122.587 121.223 -0.087 0.000 2.455 80 L HA 0.490 4.830 4.340 0.000 0.000 0.264 80 L C -0.910 175.797 176.870 -0.272 0.000 0.968 80 L CA -0.538 54.139 54.840 -0.272 0.000 0.827 80 L CB 2.587 44.454 42.059 -0.320 0.000 1.317 80 L HN 0.566 nan 8.230 nan 0.000 0.407 81 T N 2.523 116.867 114.554 -0.349 0.000 2.770 81 T HA 0.486 4.836 4.350 0.000 0.000 0.297 81 T C -0.436 174.078 174.700 -0.310 0.000 0.997 81 T CA -0.265 61.718 62.100 -0.195 0.000 0.949 81 T CB 0.074 68.868 68.868 -0.123 0.000 0.941 81 T HN 0.071 nan 8.240 nan 0.000 0.457 82 F N 2.624 122.537 119.950 -0.062 0.000 2.438 82 F HA 0.299 4.826 4.527 0.000 0.000 0.356 82 F C 1.901 177.680 175.800 -0.034 0.000 1.099 82 F CA -0.713 57.248 58.000 -0.065 0.000 1.185 82 F CB 0.890 39.901 39.000 0.019 0.000 1.115 82 F HN 0.545 nan 8.300 nan 0.000 0.526 83 T N -1.524 113.064 114.554 0.057 0.000 3.085 83 T HA 0.283 4.633 4.350 0.000 0.000 0.264 83 T C 0.027 174.772 174.700 0.075 0.000 1.019 83 T CA -0.255 61.870 62.100 0.042 0.000 0.910 83 T CB -0.188 68.665 68.868 -0.024 0.000 1.059 83 T HN 0.615 nan 8.240 nan 0.000 0.542 84 E N 0.403 120.691 120.200 0.146 0.000 2.321 84 E HA 0.616 4.966 4.350 0.000 0.000 0.281 84 E C -0.922 175.840 176.600 0.270 0.000 0.910 84 E CA -0.868 55.634 56.400 0.170 0.000 0.770 84 E CB 2.131 31.919 29.700 0.147 0.000 1.225 84 E HN 0.374 nan 8.360 nan 0.000 0.417 85 A N 2.221 125.143 122.820 0.169 0.000 2.483 85 A HA 0.677 4.997 4.320 0.000 0.000 0.238 85 A C 0.573 178.209 177.584 0.087 0.000 1.070 85 A CA 1.005 53.111 52.037 0.115 0.000 0.770 85 A CB 0.270 19.302 19.000 0.053 0.000 1.008 85 A HN 0.811 nan 8.150 nan 0.000 0.497 86 G N -0.547 108.193 108.800 -0.100 0.000 2.368 86 G HA2 0.438 4.398 3.960 0.000 0.000 0.302 86 G HA3 0.438 4.398 3.960 0.000 0.000 0.302 86 G C -0.794 173.674 174.900 -0.719 0.000 1.329 86 G CA -0.220 44.667 45.100 -0.354 0.000 0.935 86 G HN 1.012 nan 8.290 nan 0.000 0.590 87 T N 0.973 115.094 114.554 -0.721 0.000 2.770 87 T HA 0.622 4.972 4.350 0.000 0.000 0.283 87 T C -1.378 172.958 174.700 -0.606 0.000 0.988 87 T CA -0.011 61.748 62.100 -0.568 0.000 0.957 87 T CB 0.738 69.449 68.868 -0.260 0.000 0.930 87 T HN 0.413 nan 8.240 nan 0.000 0.443 88 Y N 1.718 122.107 120.300 0.148 0.000 2.328 88 Y HA 0.439 4.989 4.550 0.000 0.000 0.333 88 Y C 0.150 176.289 175.900 0.398 0.000 0.958 88 Y CA -1.662 56.643 58.100 0.342 0.000 1.167 88 Y CB 0.627 39.397 38.460 0.517 0.000 1.151 88 Y HN 0.560 nan 8.280 nan 0.000 0.470 89 D N 2.766 123.392 120.400 0.375 0.000 2.225 89 D HA 0.438 5.078 4.640 0.000 0.000 0.249 89 D C -0.772 175.533 176.300 0.008 0.000 1.052 89 D CA 0.028 54.104 54.000 0.127 0.000 0.909 89 D CB 0.966 41.782 40.800 0.026 0.000 1.186 89 D HN 0.483 nan 8.370 nan 0.000 0.431 90 Y N -1.785 118.306 120.300 -0.348 0.000 2.655 90 Y HA 0.650 5.201 4.550 0.000 0.000 0.336 90 Y C -0.818 174.923 175.900 -0.266 0.000 1.154 90 Y CA -1.164 56.544 58.100 -0.653 0.000 1.055 90 Y CB 1.267 38.813 38.460 -1.523 0.000 1.295 90 Y HN 0.541 nan 8.280 nan 0.000 0.465 91 H N -0.615 118.354 119.070 -0.167 0.000 2.933 91 H HA 0.529 5.085 4.556 0.000 0.000 0.310 91 H C -1.574 173.823 175.328 0.115 0.000 1.351 91 H CA -1.344 54.680 56.048 -0.040 0.000 1.137 91 H CB 1.486 31.166 29.762 -0.138 0.000 1.853 91 H HN 1.076 nan 8.280 nan 0.000 0.539 92 C N 2.398 121.715 119.300 0.029 0.000 2.285 92 C HA 0.280 4.740 4.460 0.000 0.000 0.335 92 C C 1.858 176.787 174.990 -0.101 0.000 1.267 92 C CA 0.474 59.456 59.018 -0.060 0.000 1.762 92 C CB -0.524 27.202 27.740 -0.023 0.000 2.365 92 C HN 0.872 nan 8.230 nan 0.000 0.527 93 T N 6.285 120.757 114.554 -0.137 0.000 2.565 93 T HA -0.137 4.213 4.350 0.000 0.000 0.265 93 T C -0.651 174.036 174.700 -0.021 0.000 1.082 93 T CA 2.613 64.739 62.100 0.043 0.000 1.173 93 T CB -1.074 67.814 68.868 0.033 0.000 0.864 93 T HN 0.807 nan 8.240 nan 0.000 0.425 94 P HA -0.046 nan 4.420 nan 0.000 0.233 94 P C -0.352 176.801 177.300 -0.243 0.000 1.167 94 P CA 1.168 64.089 63.100 -0.300 0.000 0.770 94 P CB -0.218 31.183 31.700 -0.499 0.000 0.837 95 H N -0.590 118.429 119.070 -0.086 0.000 2.423 95 H HA 0.304 4.860 4.556 0.000 0.000 0.237 95 H C -2.041 172.992 175.328 -0.491 0.000 1.391 95 H CA -2.173 53.627 56.048 -0.414 0.000 1.453 95 H CB 0.926 30.259 29.762 -0.714 0.000 1.484 95 H HN -0.009 nan 8.280 nan 0.000 0.505 96 P HA -0.206 nan 4.420 nan 0.000 0.223 96 P C 1.024 178.304 177.300 -0.034 0.000 1.144 96 P CA 1.003 64.100 63.100 -0.006 0.000 0.783 96 P CB -0.112 31.586 31.700 -0.002 0.000 0.771 97 F N -3.096 116.900 119.950 0.078 0.000 2.604 97 F HA 0.158 4.685 4.527 0.000 0.000 0.298 97 F C 0.939 176.765 175.800 0.043 0.000 1.131 97 F CA -0.043 57.980 58.000 0.038 0.000 1.457 97 F CB -1.405 37.609 39.000 0.023 0.000 1.095 97 F HN -0.232 nan 8.300 nan 0.000 0.574 98 M N 2.418 121.776 119.600 -0.404 0.000 2.135 98 M HA 0.341 4.821 4.480 0.000 0.000 0.345 98 M C -0.444 175.895 176.300 0.065 0.000 1.340 98 M CA 0.474 55.638 55.300 -0.228 0.000 1.162 98 M CB 0.773 33.084 32.600 -0.481 0.000 1.570 98 M HN 0.075 nan 8.290 nan 0.000 0.454 99 R N 1.433 122.005 120.500 0.120 0.000 2.807 99 R HA 0.885 5.225 4.340 0.000 0.000 0.276 99 R C -0.417 175.827 176.300 -0.093 0.000 0.979 99 R CA -0.869 55.239 56.100 0.014 0.000 0.928 99 R CB 2.528 32.797 30.300 -0.051 0.000 1.191 99 R HN 0.820 nan 8.270 nan 0.000 0.471 100 G N 0.872 109.266 108.800 -0.677 0.000 2.660 100 G HA2 0.494 4.455 3.960 0.000 0.000 0.290 100 G HA3 0.494 4.455 3.960 0.000 0.000 0.290 100 G C -1.804 172.540 174.900 -0.926 0.000 1.432 100 G CA -0.804 43.821 45.100 -0.792 0.000 0.807 100 G HN 0.526 nan 8.290 nan 0.000 0.485 101 K N -1.307 118.925 120.400 -0.280 0.000 2.512 101 K HA 0.797 5.117 4.320 0.000 0.000 0.263 101 K C -1.748 174.972 176.600 0.200 0.000 0.966 101 K CA -0.952 55.345 56.287 0.016 0.000 0.851 101 K CB 2.569 35.044 32.500 -0.042 0.000 1.395 101 K HN 0.374 nan 8.250 nan 0.000 0.440 102 V N 1.893 121.940 119.914 0.220 0.000 2.444 102 V HA 0.279 4.400 4.120 0.000 0.000 0.294 102 V C -0.844 175.125 176.094 -0.208 0.000 1.022 102 V CA -0.881 61.411 62.300 -0.012 0.000 0.850 102 V CB 1.669 33.396 31.823 -0.161 0.000 0.992 102 V HN 0.601 nan 8.190 nan 0.000 0.426 103 V N 6.078 125.774 119.914 -0.363 0.000 2.318 103 V HA 0.303 4.423 4.120 0.000 0.000 0.271 103 V C 0.048 175.944 176.094 -0.330 0.000 1.030 103 V CA -0.494 61.534 62.300 -0.453 0.000 0.844 103 V CB 1.479 32.794 31.823 -0.848 0.000 1.015 103 V HN 0.619 nan 8.190 nan 0.000 0.460 104 V N 5.836 125.612 119.914 -0.229 0.000 2.368 104 V HA 0.386 4.506 4.120 0.000 0.000 0.266 104 V C 0.302 176.371 176.094 -0.042 0.000 1.045 104 V CA -0.327 61.920 62.300 -0.089 0.000 0.899 104 V CB 0.683 32.548 31.823 0.071 0.000 1.006 104 V HN 0.916 nan 8.190 nan 0.000 0.470 105 E N 0.000 120.193 120.200 -0.012 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.408 56.400 0.013 0.000 0.976 105 E CB 0.000 29.722 29.700 0.037 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440