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 2gc7_1_G 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 0.000 176.247 176.300 -0.089 0.000 2.045 1 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 2 K N -0.209 120.116 120.400 -0.125 0.000 2.366 2 K HA 0.458 4.780 4.320 0.004 0.000 0.198 2 K C 0.191 176.632 176.600 -0.265 0.000 1.044 2 K CA 0.427 56.624 56.287 -0.150 0.000 0.973 2 K CB 0.301 32.674 32.500 -0.212 0.000 0.767 2 K HN 0.386 nan 8.250 nan 0.000 0.475 3 A N 0.623 123.233 122.820 -0.350 0.000 2.606 3 A HA 0.525 4.847 4.320 0.004 0.000 0.293 3 A C -0.638 176.734 177.584 -0.353 0.000 1.082 3 A CA -0.655 51.096 52.037 -0.478 0.000 0.685 3 A CB 1.254 19.693 19.000 -0.936 0.000 1.284 3 A HN 0.107 nan 8.150 nan 0.000 0.408 4 T N -1.132 113.226 114.554 -0.326 0.000 2.918 4 T HA 0.740 5.092 4.350 0.004 0.000 0.286 4 T C -0.475 174.076 174.700 -0.249 0.000 1.026 4 T CA -0.486 61.477 62.100 -0.229 0.000 1.031 4 T CB 0.945 69.716 68.868 -0.162 0.000 1.046 4 T HN 0.503 nan 8.240 nan 0.000 0.479 5 I N 3.455 123.917 120.570 -0.181 0.000 2.337 5 I HA 0.262 4.434 4.170 0.004 0.000 0.285 5 I C -1.594 174.448 176.117 -0.124 0.000 1.041 5 I CA -2.302 58.897 61.300 -0.170 0.000 1.199 5 I CB 1.407 39.356 38.000 -0.084 0.000 1.370 5 I HN 0.528 nan 8.210 nan 0.000 0.470 6 P HA -0.157 nan 4.420 nan 0.000 0.212 6 P C 0.446 177.698 177.300 -0.080 0.000 1.178 6 P CA 1.127 64.159 63.100 -0.113 0.000 0.915 6 P CB 0.254 31.880 31.700 -0.124 0.000 0.788 7 S N -1.140 114.540 115.700 -0.034 0.000 2.596 7 S HA 0.164 4.636 4.470 0.004 0.000 0.318 7 S C 0.615 175.324 174.600 0.183 0.000 1.097 7 S CA -0.590 57.642 58.200 0.052 0.000 1.080 7 S CB 0.437 63.676 63.200 0.065 0.000 0.991 7 S HN -0.002 nan 8.310 nan 0.000 0.471 8 E N 2.264 122.550 120.200 0.143 0.000 2.418 8 E HA 0.042 4.394 4.350 0.004 0.000 0.197 8 E C 0.009 176.730 176.600 0.201 0.000 1.026 8 E CA 0.407 56.918 56.400 0.186 0.000 0.862 8 E CB 0.296 30.047 29.700 0.086 0.000 0.799 8 E HN 0.396 nan 8.360 nan 0.000 0.518 9 S N 0.610 116.433 115.700 0.205 0.000 2.568 9 S HA 0.379 4.851 4.470 0.004 0.000 0.302 9 S C -2.504 172.267 174.600 0.286 0.000 1.082 9 S CA -1.469 56.832 58.200 0.168 0.000 1.009 9 S CB 1.824 65.090 63.200 0.111 0.000 1.069 9 S HN -0.131 nan 8.310 nan 0.000 0.500 10 P HA 0.352 nan 4.420 nan 0.000 0.269 10 P C -0.969 176.470 177.300 0.232 0.000 1.215 10 P CA -0.172 63.026 63.100 0.163 0.000 0.780 10 P CB 0.266 31.978 31.700 0.020 0.000 0.898 11 F N -1.129 118.883 119.950 0.103 0.000 2.675 11 F HA 0.824 5.353 4.527 0.003 0.000 0.324 11 F C -0.537 175.303 175.800 0.068 0.000 1.106 11 F CA -2.199 55.843 58.000 0.071 0.000 0.970 11 F CB 0.258 39.295 39.000 0.061 0.000 1.385 11 F HN 0.254 nan 8.300 nan 0.000 0.489 12 A N 0.573 123.536 122.820 0.238 0.000 2.511 12 A HA 0.504 4.826 4.320 0.004 0.000 0.242 12 A C 1.217 178.865 177.584 0.106 0.000 1.069 12 A CA 0.123 52.234 52.037 0.123 0.000 0.763 12 A CB -0.206 18.874 19.000 0.133 0.000 1.001 12 A HN 1.466 nan 8.150 nan 0.000 0.498 13 A N 2.775 125.606 122.820 0.018 0.000 1.972 13 A HA 0.139 4.461 4.320 0.004 0.000 0.219 13 A C 2.287 179.921 177.584 0.082 0.000 1.169 13 A CA 2.047 54.095 52.037 0.018 0.000 0.635 13 A CB -0.815 18.190 19.000 0.008 0.000 0.810 13 A HN 1.752 nan 8.150 nan 0.000 0.446 14 A N 0.013 122.884 122.820 0.084 0.000 2.076 14 A HA -0.154 4.168 4.320 0.004 0.000 0.220 14 A C 1.717 179.363 177.584 0.103 0.000 1.160 14 A CA 1.482 53.567 52.037 0.080 0.000 0.653 14 A CB -0.431 18.608 19.000 0.064 0.000 0.801 14 A HN 0.680 nan 8.150 nan 0.000 0.455 15 E N -0.273 120.025 120.200 0.163 0.000 2.489 15 E HA 0.104 4.457 4.350 0.004 0.000 0.193 15 E C -0.438 176.276 176.600 0.189 0.000 1.057 15 E CA -0.261 56.239 56.400 0.167 0.000 0.866 15 E CB 0.123 29.944 29.700 0.201 0.000 0.916 15 E HN 0.342 nan 8.360 nan 0.000 0.500 16 V N 2.391 122.438 119.914 0.222 0.000 2.479 16 V HA 0.065 4.187 4.120 0.004 0.000 0.281 16 V C 0.572 176.728 176.094 0.104 0.000 1.031 16 V CA -0.284 62.138 62.300 0.204 0.000 1.038 16 V CB 0.684 32.606 31.823 0.166 0.000 0.981 16 V HN 0.181 nan 8.190 nan 0.000 0.478 17 A N 4.238 127.103 122.820 0.076 0.000 2.526 17 A HA 0.053 4.375 4.320 0.004 0.000 0.287 17 A C 0.357 177.962 177.584 0.036 0.000 1.232 17 A CA -0.264 51.798 52.037 0.041 0.000 0.900 17 A CB -0.851 18.162 19.000 0.022 0.000 1.077 17 A HN 0.914 nan 8.150 nan 0.000 0.535 18 D N 2.039 122.459 120.400 0.034 0.000 2.422 18 D HA 0.333 4.976 4.640 0.004 0.000 0.283 18 D C 1.251 177.561 176.300 0.017 0.000 1.428 18 D CA 2.122 56.138 54.000 0.026 0.000 1.117 18 D CB 0.019 40.834 40.800 0.024 0.000 1.120 18 D HN 0.774 nan 8.370 nan 0.000 0.543 19 G N 0.844 109.653 108.800 0.014 0.000 3.254 19 G HA2 0.083 4.045 3.960 0.004 0.000 0.219 19 G HA3 0.083 4.045 3.960 0.004 0.000 0.219 19 G C 0.444 175.346 174.900 0.004 0.000 0.964 19 G CA -0.071 45.033 45.100 0.008 0.000 0.823 19 G HN 0.708 nan 8.290 nan 0.000 0.579 20 A N 1.020 123.844 122.820 0.007 0.000 2.296 20 A HA 0.656 4.978 4.320 0.004 0.000 0.264 20 A C 0.566 178.140 177.584 -0.017 0.000 1.097 20 A CA -0.207 51.830 52.037 -0.000 0.000 0.811 20 A CB 0.204 19.211 19.000 0.013 0.000 1.072 20 A HN 0.456 nan 8.150 nan 0.000 0.495 21 I N 1.681 122.230 120.570 -0.034 0.000 2.494 21 I HA 0.177 4.349 4.170 0.004 0.000 0.289 21 I C -0.184 175.866 176.117 -0.111 0.000 1.106 21 I CA 0.457 61.718 61.300 -0.065 0.000 1.369 21 I CB -0.408 37.547 38.000 -0.074 0.000 1.410 21 I HN 0.167 nan 8.210 nan 0.000 0.523 22 V N 7.591 127.445 119.914 -0.099 0.000 2.604 22 V HA 0.450 4.572 4.120 0.004 0.000 0.305 22 V C 0.022 176.033 176.094 -0.139 0.000 1.043 22 V CA -0.754 61.474 62.300 -0.119 0.000 0.888 22 V CB 2.684 34.482 31.823 -0.042 0.000 0.995 22 V HN 0.392 nan 8.190 nan 0.000 0.429 23 V N 3.750 123.532 119.914 -0.221 0.000 2.350 23 V HA 0.398 4.520 4.120 0.004 0.000 0.285 23 V C -0.366 175.766 176.094 0.063 0.000 1.014 23 V CA -0.691 61.533 62.300 -0.127 0.000 0.831 23 V CB 1.498 33.117 31.823 -0.340 0.000 1.000 23 V HN 0.827 nan 8.190 nan 0.000 0.433 24 D N 4.595 125.059 120.400 0.106 0.000 2.304 24 D HA 0.472 5.114 4.640 0.004 0.000 0.247 24 D C -0.278 176.136 176.300 0.190 0.000 1.089 24 D CA 0.036 54.117 54.000 0.135 0.000 0.910 24 D CB 2.425 43.275 40.800 0.084 0.000 1.199 24 D HN 0.342 nan 8.370 nan 0.000 0.426 25 I N 1.366 122.037 120.570 0.169 0.000 2.355 25 I HA 0.538 4.711 4.170 0.004 0.000 0.288 25 I C -0.100 176.032 176.117 0.026 0.000 0.999 25 I CA -0.445 60.902 61.300 0.078 0.000 1.163 25 I CB 1.534 39.578 38.000 0.073 0.000 1.316 25 I HN 0.278 nan 8.210 nan 0.000 0.454 26 A N 5.173 127.977 122.820 -0.027 0.000 2.604 26 A HA 0.639 4.962 4.320 0.004 0.000 0.295 26 A C -0.459 177.112 177.584 -0.020 0.000 1.067 26 A CA -0.685 51.356 52.037 0.006 0.000 0.683 26 A CB 1.349 20.368 19.000 0.032 0.000 1.281 26 A HN 0.559 nan 8.150 nan 0.000 0.407 27 K N 1.931 122.338 120.400 0.012 0.000 3.148 27 K HA -0.156 4.166 4.320 0.004 0.000 0.267 27 K C 0.185 176.776 176.600 -0.016 0.000 0.996 27 K CA 1.027 57.319 56.287 0.009 0.000 0.737 27 K CB -1.485 31.019 32.500 0.007 0.000 1.308 27 K HN 1.478 nan 8.250 nan 0.000 0.470 28 M N -2.331 117.249 119.600 -0.034 0.000 2.393 28 M HA -0.280 4.202 4.480 0.004 0.000 0.201 28 M C 0.297 176.485 176.300 -0.186 0.000 0.403 28 M CA 1.958 57.204 55.300 -0.091 0.000 0.471 28 M CB -2.146 30.495 32.600 0.070 0.000 1.669 28 M HN 0.625 nan 8.290 nan 0.000 0.864 29 K N -1.868 118.363 120.400 -0.283 0.000 2.575 29 K HA 0.585 4.908 4.320 0.004 0.000 0.279 29 K C -1.420 175.019 176.600 -0.268 0.000 0.969 29 K CA -0.958 55.173 56.287 -0.261 0.000 0.868 29 K CB 1.371 33.831 32.500 -0.065 0.000 1.457 29 K HN -0.098 nan 8.250 nan 0.000 0.426 30 Y N 2.297 122.606 120.300 0.015 0.000 2.452 30 Y HA 0.118 4.670 4.550 0.003 0.000 0.348 30 Y C 1.232 177.184 175.900 0.087 0.000 0.985 30 Y CA -0.360 57.806 58.100 0.111 0.000 1.214 30 Y CB 1.131 39.711 38.460 0.200 0.000 1.136 30 Y HN 0.666 nan 8.280 nan 0.000 0.523 31 E N 1.488 121.809 120.200 0.203 0.000 2.160 31 E HA -0.107 4.245 4.350 0.004 0.000 0.195 31 E C 0.036 176.711 176.600 0.125 0.000 0.991 31 E CA 1.106 57.583 56.400 0.127 0.000 0.810 31 E CB 0.023 29.779 29.700 0.093 0.000 0.742 31 E HN 0.483 nan 8.360 nan 0.000 0.466 32 T N 2.526 117.174 114.554 0.156 0.000 2.963 32 T HA 0.233 4.586 4.350 0.004 0.000 0.343 32 T C -1.985 172.809 174.700 0.156 0.000 1.146 32 T CA -1.406 60.767 62.100 0.121 0.000 1.016 32 T CB 1.824 70.741 68.868 0.081 0.000 1.046 32 T HN -0.100 nan 8.240 nan 0.000 0.496 33 P HA -0.032 nan 4.420 nan 0.000 0.217 33 P C 0.414 177.761 177.300 0.078 0.000 1.150 33 P CA 0.773 63.935 63.100 0.104 0.000 0.832 33 P CB 0.426 32.171 31.700 0.075 0.000 0.787 34 E N 0.001 120.256 120.200 0.092 0.000 2.916 34 E HA 0.205 4.557 4.350 0.004 0.000 0.217 34 E C -0.836 175.846 176.600 0.137 0.000 1.100 34 E CA -0.483 55.972 56.400 0.092 0.000 0.891 34 E CB -0.183 29.591 29.700 0.124 0.000 1.311 34 E HN 0.037 nan 8.360 nan 0.000 0.421 35 L N 4.031 125.299 121.223 0.074 0.000 2.367 35 L HA 0.230 4.572 4.340 0.004 0.000 0.275 35 L C -0.528 176.322 176.870 -0.032 0.000 1.129 35 L CA -0.005 54.866 54.840 0.051 0.000 0.839 35 L CB 0.448 42.501 42.059 -0.010 0.000 1.133 35 L HN 0.555 nan 8.230 nan 0.000 0.453 36 H N 4.542 123.591 119.070 -0.035 0.000 2.481 36 H HA 0.478 5.037 4.556 0.004 0.000 0.333 36 H C -0.418 174.881 175.328 -0.047 0.000 1.066 36 H CA -0.469 55.555 56.048 -0.040 0.000 1.209 36 H CB 1.978 31.725 29.762 -0.026 0.000 1.445 36 H HN 0.496 nan 8.280 nan 0.000 0.488 37 V N 0.268 120.186 119.914 0.006 0.000 3.156 37 V HA 0.591 4.713 4.120 0.004 0.000 0.310 37 V C -0.740 175.362 176.094 0.014 0.000 1.234 37 V CA -1.111 61.189 62.300 0.000 0.000 1.065 37 V CB 2.564 34.364 31.823 -0.038 0.000 1.088 37 V HN 0.421 nan 8.190 nan 0.000 0.451 38 K N 0.532 120.947 120.400 0.026 0.000 2.166 38 K HA 0.651 4.973 4.320 0.004 0.000 0.245 38 K C -0.687 175.946 176.600 0.055 0.000 0.967 38 K CA -0.842 55.467 56.287 0.036 0.000 0.863 38 K CB 2.152 34.671 32.500 0.031 0.000 1.107 38 K HN 0.647 nan 8.250 nan 0.000 0.436 39 V N 1.502 121.453 119.914 0.061 0.000 2.644 39 V HA 0.078 4.200 4.120 0.004 0.000 0.305 39 V C 1.564 177.698 176.094 0.066 0.000 1.053 39 V CA 1.858 64.206 62.300 0.080 0.000 1.186 39 V CB -0.141 31.722 31.823 0.066 0.000 0.895 39 V HN 1.088 nan 8.190 nan 0.000 0.490 40 G N 3.487 112.334 108.800 0.078 0.000 2.234 40 G HA2 -0.189 3.773 3.960 0.004 0.000 0.235 40 G HA3 -0.189 3.773 3.960 0.004 0.000 0.235 40 G C 0.026 174.954 174.900 0.047 0.000 0.997 40 G CA 0.057 45.184 45.100 0.046 0.000 0.623 40 G HN 0.660 nan 8.290 nan 0.000 0.514 41 D N 1.196 121.640 120.400 0.072 0.000 2.382 41 D HA 0.486 5.129 4.640 0.004 0.000 0.240 41 D C 0.329 176.680 176.300 0.085 0.000 1.146 41 D CA 0.796 54.834 54.000 0.063 0.000 0.897 41 D CB 0.958 41.791 40.800 0.055 0.000 1.197 41 D HN 0.091 nan 8.370 nan 0.000 0.432 42 T N 1.062 115.639 114.554 0.038 0.000 2.771 42 T HA 0.379 4.731 4.350 0.004 0.000 0.281 42 T C -0.097 174.606 174.700 0.005 0.000 0.982 42 T CA -0.607 61.502 62.100 0.016 0.000 0.978 42 T CB 1.132 69.988 68.868 -0.019 0.000 0.930 42 T HN -0.036 nan 8.240 nan 0.000 0.447 43 V N 3.977 123.897 119.914 0.011 0.000 2.427 43 V HA 0.508 4.631 4.120 0.004 0.000 0.286 43 V C 0.340 176.295 176.094 -0.232 0.000 1.034 43 V CA -0.604 61.595 62.300 -0.167 0.000 0.893 43 V CB 1.785 33.460 31.823 -0.247 0.000 0.982 43 V HN 0.920 nan 8.190 nan 0.000 0.452 44 T N 4.593 118.988 114.554 -0.264 0.000 2.812 44 T HA 0.414 4.766 4.350 0.004 0.000 0.282 44 T C -0.771 173.837 174.700 -0.154 0.000 0.990 44 T CA -0.292 61.757 62.100 -0.084 0.000 0.960 44 T CB 0.774 69.663 68.868 0.034 0.000 0.948 44 T HN 0.564 nan 8.240 nan 0.000 0.438 45 W N 3.573 124.910 121.300 0.062 0.000 2.438 45 W HA 0.620 5.283 4.660 0.005 0.000 0.324 45 W C -0.461 176.093 176.519 0.057 0.000 1.119 45 W CA -0.896 56.506 57.345 0.094 0.000 1.221 45 W CB 0.990 30.538 29.460 0.146 0.000 1.253 45 W HN 0.401 nan 8.180 nan 0.000 0.555 46 I N 3.401 124.124 120.570 0.254 0.000 2.468 46 I HA 0.054 4.226 4.170 0.004 0.000 0.285 46 I C -0.051 176.160 176.117 0.156 0.000 1.039 46 I CA -0.819 60.563 61.300 0.136 0.000 1.074 46 I CB 1.693 39.732 38.000 0.065 0.000 1.228 46 I HN 0.226 nan 8.210 nan 0.000 0.436 47 N N 5.632 124.414 118.700 0.137 0.000 2.442 47 N HA 0.173 4.915 4.740 0.004 0.000 0.265 47 N C 0.553 176.125 175.510 0.104 0.000 1.138 47 N CA 0.013 53.152 53.050 0.149 0.000 0.956 47 N CB 0.912 39.491 38.487 0.155 0.000 1.067 47 N HN 0.380 nan 8.380 nan 0.000 0.474 48 R N 1.656 122.218 120.500 0.104 0.000 2.362 48 R HA 0.126 4.468 4.340 0.004 0.000 0.227 48 R C -0.148 176.193 176.300 0.070 0.000 0.905 48 R CA 0.115 56.260 56.100 0.074 0.000 1.067 48 R CB -0.236 30.102 30.300 0.064 0.000 1.078 48 R HN 0.768 nan 8.270 nan 0.000 0.516 49 E N -1.735 118.520 120.200 0.092 0.000 2.378 49 E HA 0.608 4.960 4.350 0.004 0.000 0.265 49 E C 0.019 176.649 176.600 0.049 0.000 0.932 49 E CA -0.534 55.910 56.400 0.073 0.000 0.795 49 E CB 1.194 30.951 29.700 0.095 0.000 1.296 49 E HN -0.184 nan 8.360 nan 0.000 0.438 50 A N 1.187 124.021 122.820 0.023 0.000 1.933 50 A HA -0.095 4.227 4.320 0.004 0.000 0.218 50 A C 1.294 178.856 177.584 -0.037 0.000 1.175 50 A CA 1.155 53.191 52.037 -0.002 0.000 0.628 50 A CB -0.554 18.445 19.000 -0.002 0.000 0.814 50 A HN 0.652 nan 8.150 nan 0.000 0.444 51 M N 1.227 120.791 119.600 -0.060 0.000 2.327 51 M HA 0.200 4.682 4.480 0.004 0.000 0.353 51 M C -2.708 173.377 176.300 -0.359 0.000 1.539 51 M CA -2.250 52.943 55.300 -0.178 0.000 1.039 51 M CB 0.034 32.523 32.600 -0.185 0.000 1.967 51 M HN -0.102 nan 8.290 nan 0.000 0.459 52 P HA 0.186 nan 4.420 nan 0.000 0.271 52 P C -1.310 175.760 177.300 -0.384 0.000 1.216 52 P CA 0.283 63.242 63.100 -0.234 0.000 0.771 52 P CB 0.559 32.184 31.700 -0.126 0.000 0.864 53 H N 1.557 120.637 119.070 0.017 0.000 2.985 53 H HA 0.469 5.027 4.556 0.003 0.000 0.360 53 H C -0.077 175.223 175.328 -0.047 0.000 1.221 53 H CA -0.405 55.644 56.048 0.001 0.000 1.121 53 H CB 2.386 32.161 29.762 0.023 0.000 1.854 53 H HN 0.492 nan 8.280 nan 0.000 0.551 54 N N -0.444 118.298 118.700 0.069 0.000 3.316 54 N HA 0.355 5.097 4.740 0.004 0.000 0.300 54 N C -1.239 174.224 175.510 -0.078 0.000 1.567 54 N CA -0.564 52.443 53.050 -0.071 0.000 0.821 54 N CB 1.498 39.886 38.487 -0.166 0.000 1.748 54 N HN 0.330 nan 8.380 nan 0.000 0.603 55 V N -2.800 116.966 119.914 -0.246 0.000 2.604 55 V HA 0.648 4.770 4.120 0.004 0.000 0.305 55 V C -0.817 175.129 176.094 -0.246 0.000 1.043 55 V CA -0.599 61.470 62.300 -0.386 0.000 0.888 55 V CB 1.201 32.460 31.823 -0.941 0.000 0.995 55 V HN 0.968 nan 8.190 nan 0.000 0.429 56 H N 3.911 122.697 119.070 -0.474 0.000 2.924 56 H HA 0.651 5.209 4.556 0.002 0.000 0.333 56 H C -2.071 173.049 175.328 -0.347 0.000 0.979 56 H CA -0.885 54.939 56.048 -0.373 0.000 1.326 56 H CB 1.495 30.910 29.762 -0.580 0.000 1.600 56 H HN 0.661 nan 8.280 nan 0.000 0.520 57 F N 5.459 125.581 119.950 0.287 0.000 2.427 57 F HA 0.228 4.756 4.527 0.002 0.000 0.346 57 F C 0.466 176.452 175.800 0.309 0.000 1.120 57 F CA -0.806 57.345 58.000 0.251 0.000 1.033 57 F CB 1.296 40.400 39.000 0.173 0.000 1.126 57 F HN 0.296 nan 8.300 nan 0.000 0.462 58 V N 0.941 121.075 119.914 0.366 0.000 3.376 58 V HA 0.647 4.769 4.120 0.004 0.000 0.303 58 V C 0.634 176.873 176.094 0.242 0.000 1.100 58 V CA -1.261 61.213 62.300 0.289 0.000 1.126 58 V CB 0.158 32.078 31.823 0.162 0.000 1.085 58 V HN 0.938 nan 8.190 nan 0.000 0.480 59 A N 1.605 124.535 122.820 0.182 0.000 2.546 59 A HA 0.497 4.819 4.320 0.004 0.000 0.243 59 A C 1.563 179.220 177.584 0.121 0.000 1.063 59 A CA 0.591 52.707 52.037 0.131 0.000 0.757 59 A CB -0.867 18.192 19.000 0.098 0.000 0.991 59 A HN 2.802 nan 8.150 nan 0.000 0.503 60 G N 0.968 109.833 108.800 0.109 0.000 2.217 60 G HA2 -0.253 3.709 3.960 0.004 0.000 0.246 60 G HA3 -0.253 3.709 3.960 0.004 0.000 0.246 60 G C 0.862 175.848 174.900 0.143 0.000 0.990 60 G CA 0.588 45.751 45.100 0.105 0.000 0.627 60 G HN 1.163 nan 8.290 nan 0.000 0.522 61 V N 0.622 120.650 119.914 0.190 0.000 2.273 61 V HA 0.182 4.304 4.120 0.004 0.000 0.242 61 V C 2.503 178.753 176.094 0.260 0.000 1.035 61 V CA 2.057 64.527 62.300 0.284 0.000 1.013 61 V CB -0.281 31.780 31.823 0.397 0.000 0.652 61 V HN 0.343 nan 8.190 nan 0.000 0.452 62 L N -0.807 120.473 121.223 0.094 0.000 2.640 62 L HA 0.539 4.881 4.340 0.004 0.000 0.230 62 L C 0.778 177.613 176.870 -0.058 0.000 1.123 62 L CA 0.609 55.386 54.840 -0.105 0.000 0.900 62 L CB 0.329 42.184 42.059 -0.340 0.000 1.146 62 L HN 0.527 nan 8.230 nan 0.000 0.484 63 G N -1.321 107.489 108.800 0.016 0.000 2.315 63 G HA2 -0.008 3.954 3.960 0.004 0.000 0.294 63 G HA3 -0.008 3.954 3.960 0.004 0.000 0.294 63 G C -0.110 174.810 174.900 0.034 0.000 1.300 63 G CA -0.525 44.582 45.100 0.012 0.000 0.843 63 G HN -0.258 nan 8.290 nan 0.000 0.527 64 E N -0.372 119.843 120.200 0.024 0.000 2.065 64 E HA -0.075 4.277 4.350 0.004 0.000 0.201 64 E C 1.718 178.340 176.600 0.037 0.000 1.016 64 E CA 1.707 58.125 56.400 0.030 0.000 0.818 64 E CB -0.348 29.363 29.700 0.018 0.000 0.749 64 E HN 0.827 nan 8.360 nan 0.000 0.453 65 A N 0.164 123.000 122.820 0.027 0.000 2.252 65 A HA 0.597 4.919 4.320 0.004 0.000 0.305 65 A C -0.098 177.518 177.584 0.053 0.000 1.097 65 A CA 0.210 52.266 52.037 0.033 0.000 0.849 65 A CB 0.859 19.867 19.000 0.013 0.000 1.142 65 A HN 0.179 nan 8.150 nan 0.000 0.499 66 A N -0.132 122.729 122.820 0.069 0.000 2.302 66 A HA 0.586 4.908 4.320 0.004 0.000 0.285 66 A C -0.339 177.283 177.584 0.063 0.000 1.105 66 A CA -0.382 51.726 52.037 0.118 0.000 0.816 66 A CB 0.296 19.396 19.000 0.167 0.000 1.067 66 A HN 1.077 nan 8.150 nan 0.000 0.489 67 L N 1.876 123.170 121.223 0.118 0.000 2.283 67 L HA 0.387 4.730 4.340 0.004 0.000 0.281 67 L C -0.468 176.413 176.870 0.018 0.000 1.033 67 L CA -0.296 54.580 54.840 0.060 0.000 0.848 67 L CB 0.607 42.695 42.059 0.049 0.000 1.226 67 L HN 0.703 nan 8.230 nan 0.000 0.429 68 K N 4.496 124.798 120.400 -0.163 0.000 2.296 68 K HA 0.332 4.655 4.320 0.004 0.000 0.257 68 K C 0.422 176.881 176.600 -0.234 0.000 1.088 68 K CA -0.434 55.644 56.287 -0.349 0.000 0.980 68 K CB 1.268 33.482 32.500 -0.477 0.000 1.430 68 K HN 0.711 nan 8.250 nan 0.000 0.441 69 G N 3.699 112.368 108.800 -0.218 0.000 2.630 69 G HA2 0.064 4.026 3.960 0.004 0.000 0.236 69 G HA3 0.064 4.026 3.960 0.004 0.000 0.236 69 G C -2.098 172.541 174.900 -0.435 0.000 1.248 69 G CA -0.788 44.069 45.100 -0.404 0.000 0.844 69 G HN 0.298 nan 8.290 nan 0.000 0.588 70 P HA 0.105 nan 4.420 nan 0.000 0.274 70 P C -0.085 177.039 177.300 -0.295 0.000 1.231 70 P CA -0.380 62.515 63.100 -0.342 0.000 0.790 70 P CB 0.807 32.333 31.700 -0.290 0.000 0.951 71 M N 2.379 121.869 119.600 -0.184 0.000 2.219 71 M HA 0.204 4.687 4.480 0.004 0.000 0.353 71 M C 0.522 176.762 176.300 -0.101 0.000 1.304 71 M CA 0.566 55.786 55.300 -0.133 0.000 1.115 71 M CB -0.464 32.071 32.600 -0.108 0.000 1.664 71 M HN 0.373 nan 8.290 nan 0.000 0.459 72 M N 3.029 122.592 119.600 -0.063 0.000 2.238 72 M HA 0.313 4.795 4.480 0.004 0.000 0.350 72 M C 0.148 176.440 176.300 -0.013 0.000 1.138 72 M CA -0.334 54.950 55.300 -0.026 0.000 1.040 72 M CB 1.587 34.199 32.600 0.020 0.000 1.639 72 M HN 0.496 nan 8.290 nan 0.000 0.451 73 K N 1.312 121.703 120.400 -0.015 0.000 2.127 73 K HA 0.344 4.666 4.320 0.004 0.000 0.240 73 K C -0.227 176.378 176.600 0.008 0.000 1.024 73 K CA -0.829 55.451 56.287 -0.012 0.000 0.918 73 K CB 0.719 33.212 32.500 -0.012 0.000 1.108 73 K HN 0.447 nan 8.250 nan 0.000 0.485 74 K N 1.804 122.211 120.400 0.011 0.000 2.524 74 K HA -0.147 4.175 4.320 0.004 0.000 0.279 74 K C -0.542 176.070 176.600 0.020 0.000 0.993 74 K CA 0.681 56.983 56.287 0.025 0.000 1.030 74 K CB 0.248 32.760 32.500 0.021 0.000 0.891 74 K HN 0.481 nan 8.250 nan 0.000 0.488 75 E N 1.194 121.409 120.200 0.026 0.000 2.791 75 E HA -0.241 4.111 4.350 0.004 0.000 0.271 75 E C -0.999 175.597 176.600 -0.006 0.000 1.044 75 E CA 1.032 57.442 56.400 0.017 0.000 0.814 75 E CB -1.194 28.518 29.700 0.020 0.000 1.400 75 E HN 0.693 nan 8.360 nan 0.000 0.423 76 Q N -0.918 118.870 119.800 -0.020 0.000 2.301 76 Q HA 0.774 5.116 4.340 0.004 0.000 0.267 76 Q C -0.294 175.626 176.000 -0.132 0.000 1.035 76 Q CA -0.241 55.516 55.803 -0.076 0.000 0.856 76 Q CB 2.345 31.056 28.738 -0.046 0.000 1.337 76 Q HN 0.193 nan 8.270 nan 0.000 0.450 77 A N 1.407 124.006 122.820 -0.368 0.000 2.430 77 A HA 0.755 5.077 4.320 0.004 0.000 0.300 77 A C -2.048 175.272 177.584 -0.440 0.000 1.124 77 A CA -0.424 51.347 52.037 -0.443 0.000 0.766 77 A CB 1.462 20.056 19.000 -0.677 0.000 1.328 77 A HN 0.656 nan 8.150 nan 0.000 0.424 78 Y N 0.268 120.456 120.300 -0.186 0.000 2.479 78 Y HA 0.611 5.163 4.550 0.003 0.000 0.338 78 Y C -0.562 175.515 175.900 0.295 0.000 1.055 78 Y CA -0.618 57.527 58.100 0.074 0.000 1.023 78 Y CB 2.109 40.619 38.460 0.083 0.000 1.287 78 Y HN 0.682 nan 8.280 nan 0.000 0.447 79 S N 5.305 120.871 115.700 -0.223 0.000 2.600 79 S HA 0.840 5.313 4.470 0.004 0.000 0.300 79 S C -1.497 172.870 174.600 -0.388 0.000 1.087 79 S CA -0.828 57.293 58.200 -0.132 0.000 0.965 79 S CB 1.697 64.923 63.200 0.043 0.000 1.089 79 S HN 0.583 nan 8.310 nan 0.000 0.496 80 L N 1.447 122.568 121.223 -0.170 0.000 2.493 80 L HA 0.480 4.822 4.340 0.004 0.000 0.265 80 L C -0.905 175.751 176.870 -0.356 0.000 0.954 80 L CA -0.529 54.109 54.840 -0.337 0.000 0.844 80 L CB 2.579 44.418 42.059 -0.366 0.000 1.302 80 L HN 0.549 nan 8.230 nan 0.000 0.405 81 T N 2.507 116.815 114.554 -0.410 0.000 2.756 81 T HA 0.512 4.864 4.350 0.004 0.000 0.290 81 T C -0.511 173.949 174.700 -0.400 0.000 0.985 81 T CA -0.226 61.714 62.100 -0.266 0.000 0.955 81 T CB 0.238 69.011 68.868 -0.159 0.000 0.930 81 T HN 0.082 nan 8.240 nan 0.000 0.451 82 F N 2.637 122.524 119.950 -0.105 0.000 2.424 82 F HA 0.294 4.823 4.527 0.003 0.000 0.356 82 F C 1.881 177.640 175.800 -0.068 0.000 1.110 82 F CA -0.750 57.176 58.000 -0.123 0.000 1.161 82 F CB 1.029 39.982 39.000 -0.079 0.000 1.115 82 F HN 0.564 nan 8.300 nan 0.000 0.507 83 T N -1.532 113.044 114.554 0.037 0.000 3.092 83 T HA 0.319 4.671 4.350 0.004 0.000 0.258 83 T C 0.132 174.874 174.700 0.071 0.000 1.031 83 T CA -0.172 61.948 62.100 0.034 0.000 0.925 83 T CB -0.205 68.649 68.868 -0.023 0.000 1.036 83 T HN 0.558 nan 8.240 nan 0.000 0.544 84 E N 0.549 120.831 120.200 0.137 0.000 2.304 84 E HA 0.627 4.979 4.350 0.004 0.000 0.277 84 E C -0.849 175.908 176.600 0.262 0.000 0.898 84 E CA -0.879 55.621 56.400 0.167 0.000 0.764 84 E CB 2.257 32.051 29.700 0.156 0.000 1.216 84 E HN 0.394 nan 8.360 nan 0.000 0.419 85 A N 2.132 125.050 122.820 0.164 0.000 2.507 85 A HA 0.653 4.975 4.320 0.004 0.000 0.235 85 A C 0.592 178.224 177.584 0.080 0.000 1.070 85 A CA 1.067 53.174 52.037 0.117 0.000 0.768 85 A CB 0.190 19.223 19.000 0.056 0.000 1.011 85 A HN 0.759 nan 8.150 nan 0.000 0.502 86 G N -0.582 108.173 108.800 -0.075 0.000 2.369 86 G HA2 0.435 4.397 3.960 0.004 0.000 0.293 86 G HA3 0.435 4.397 3.960 0.004 0.000 0.293 86 G C -0.780 173.747 174.900 -0.623 0.000 1.301 86 G CA -0.205 44.693 45.100 -0.337 0.000 0.913 86 G HN 1.038 nan 8.290 nan 0.000 0.540 87 T N 1.043 115.184 114.554 -0.688 0.000 2.770 87 T HA 0.611 4.964 4.350 0.004 0.000 0.283 87 T C -1.351 172.994 174.700 -0.593 0.000 0.988 87 T CA 0.003 61.790 62.100 -0.522 0.000 0.957 87 T CB 0.670 69.389 68.868 -0.248 0.000 0.930 87 T HN 0.411 nan 8.240 nan 0.000 0.443 88 Y N 1.781 122.138 120.300 0.094 0.000 2.345 88 Y HA 0.434 4.986 4.550 0.003 0.000 0.331 88 Y C 0.244 176.364 175.900 0.368 0.000 0.959 88 Y CA -1.487 56.780 58.100 0.278 0.000 1.204 88 Y CB 0.634 39.327 38.460 0.389 0.000 1.135 88 Y HN 0.548 nan 8.280 nan 0.000 0.477 89 D N 2.693 123.323 120.400 0.382 0.000 2.264 89 D HA 0.415 5.057 4.640 0.004 0.000 0.249 89 D C -0.815 175.567 176.300 0.138 0.000 1.070 89 D CA 0.133 54.245 54.000 0.187 0.000 0.912 89 D CB 0.883 41.721 40.800 0.063 0.000 1.193 89 D HN 0.484 nan 8.370 nan 0.000 0.427 90 Y N -1.742 118.396 120.300 -0.270 0.000 2.638 90 Y HA 0.604 5.155 4.550 0.003 0.000 0.335 90 Y C -0.971 174.754 175.900 -0.292 0.000 1.155 90 Y CA -1.146 56.590 58.100 -0.607 0.000 1.046 90 Y CB 1.184 38.749 38.460 -1.491 0.000 1.303 90 Y HN 0.541 nan 8.280 nan 0.000 0.460 91 H N -0.326 118.596 119.070 -0.247 0.000 2.942 91 H HA 0.577 5.135 4.556 0.003 0.000 0.316 91 H C -1.494 173.868 175.328 0.056 0.000 1.323 91 H CA -1.276 54.706 56.048 -0.109 0.000 1.144 91 H CB 1.565 31.224 29.762 -0.172 0.000 1.866 91 H HN 1.063 nan 8.280 nan 0.000 0.545 92 C N 2.356 121.684 119.300 0.047 0.000 2.285 92 C HA 0.262 4.724 4.460 0.004 0.000 0.335 92 C C 1.870 176.818 174.990 -0.069 0.000 1.267 92 C CA 0.429 59.429 59.018 -0.031 0.000 1.762 92 C CB -0.519 27.228 27.740 0.013 0.000 2.365 92 C HN 0.878 nan 8.230 nan 0.000 0.527 93 T N 6.050 120.532 114.554 -0.120 0.000 2.592 93 T HA -0.142 4.210 4.350 0.004 0.000 0.267 93 T C -0.669 174.020 174.700 -0.018 0.000 1.060 93 T CA 2.584 64.707 62.100 0.037 0.000 1.167 93 T CB -0.974 67.906 68.868 0.021 0.000 0.863 93 T HN 0.812 nan 8.240 nan 0.000 0.431 94 P HA 0.019 nan 4.420 nan 0.000 0.245 94 P C -0.422 176.764 177.300 -0.191 0.000 1.206 94 P CA 0.945 63.882 63.100 -0.271 0.000 0.781 94 P CB -0.146 31.289 31.700 -0.443 0.000 0.994 95 H N -0.317 118.697 119.070 -0.094 0.000 2.348 95 H HA 0.300 4.858 4.556 0.004 0.000 0.232 95 H C -2.011 172.974 175.328 -0.572 0.000 1.419 95 H CA -2.155 53.603 56.048 -0.483 0.000 1.416 95 H CB 0.900 30.277 29.762 -0.643 0.000 1.510 95 H HN -0.012 nan 8.280 nan 0.000 0.507 96 P HA -0.219 nan 4.420 nan 0.000 0.219 96 P C 1.070 178.321 177.300 -0.082 0.000 1.146 96 P CA 1.084 64.146 63.100 -0.062 0.000 0.808 96 P CB -0.090 31.598 31.700 -0.021 0.000 0.779 97 F N -3.063 116.921 119.950 0.056 0.000 2.604 97 F HA 0.130 4.659 4.527 0.003 0.000 0.298 97 F C 0.998 176.814 175.800 0.028 0.000 1.131 97 F CA -0.002 58.011 58.000 0.022 0.000 1.457 97 F CB -1.541 37.466 39.000 0.012 0.000 1.095 97 F HN -0.211 nan 8.300 nan 0.000 0.574 98 M N 2.279 121.654 119.600 -0.375 0.000 2.108 98 M HA 0.360 4.842 4.480 0.004 0.000 0.347 98 M C -0.453 175.879 176.300 0.053 0.000 1.326 98 M CA 0.465 55.642 55.300 -0.206 0.000 1.126 98 M CB 0.838 33.176 32.600 -0.435 0.000 1.606 98 M HN 0.076 nan 8.290 nan 0.000 0.462 99 R N 1.397 121.956 120.500 0.098 0.000 2.795 99 R HA 0.882 5.224 4.340 0.004 0.000 0.275 99 R C -0.442 175.773 176.300 -0.142 0.000 0.981 99 R CA -0.883 55.204 56.100 -0.023 0.000 0.917 99 R CB 2.527 32.784 30.300 -0.073 0.000 1.202 99 R HN 0.814 nan 8.270 nan 0.000 0.469 100 G N 0.667 109.028 108.800 -0.731 0.000 2.649 100 G HA2 0.561 4.523 3.960 0.004 0.000 0.290 100 G HA3 0.561 4.523 3.960 0.004 0.000 0.290 100 G C -1.797 172.634 174.900 -0.782 0.000 1.426 100 G CA -0.817 43.820 45.100 -0.771 0.000 0.794 100 G HN 0.527 nan 8.290 nan 0.000 0.483 101 K N -1.559 118.738 120.400 -0.173 0.000 2.536 101 K HA 0.777 5.099 4.320 0.004 0.000 0.269 101 K C -1.779 174.964 176.600 0.238 0.000 0.965 101 K CA -0.931 55.417 56.287 0.100 0.000 0.860 101 K CB 2.480 34.980 32.500 -0.001 0.000 1.423 101 K HN 0.413 nan 8.250 nan 0.000 0.438 102 V N 1.758 121.810 119.914 0.229 0.000 2.487 102 V HA 0.349 4.471 4.120 0.004 0.000 0.298 102 V C -0.905 175.099 176.094 -0.151 0.000 1.028 102 V CA -0.897 61.409 62.300 0.009 0.000 0.860 102 V CB 1.756 33.511 31.823 -0.112 0.000 0.991 102 V HN 0.612 nan 8.190 nan 0.000 0.427 103 V N 5.760 125.483 119.914 -0.318 0.000 2.328 103 V HA 0.360 4.482 4.120 0.004 0.000 0.278 103 V C -0.069 175.864 176.094 -0.269 0.000 1.021 103 V CA -0.509 61.557 62.300 -0.390 0.000 0.838 103 V CB 1.616 32.971 31.823 -0.780 0.000 0.999 103 V HN 0.628 nan 8.190 nan 0.000 0.447 104 V N 5.779 125.596 119.914 -0.162 0.000 2.364 104 V HA 0.442 4.565 4.120 0.004 0.000 0.272 104 V C 0.227 176.314 176.094 -0.011 0.000 1.036 104 V CA -0.423 61.846 62.300 -0.051 0.000 0.880 104 V CB 1.012 32.890 31.823 0.092 0.000 0.991 104 V HN 0.924 nan 8.190 nan 0.000 0.460 105 E N 0.000 120.207 120.200 0.011 0.000 2.725 105 E HA 0.000 4.352 4.350 0.004 0.000 0.291 105 E CA 0.000 56.417 56.400 0.028 0.000 0.976 105 E CB 0.000 29.729 29.700 0.049 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440