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 3kfq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 I N 1.568 122.122 120.570 -0.026 0.000 2.969 2 I HA 0.908 5.078 4.170 0.000 0.000 0.307 2 I C -2.623 173.483 176.117 -0.018 0.000 1.149 2 I CA -2.228 59.059 61.300 -0.021 0.000 1.008 2 I CB 2.568 40.555 38.000 -0.022 0.000 1.232 2 I HN 0.507 nan 8.210 nan 0.000 0.435 3 P HA 0.202 nan 4.420 nan 0.000 0.262 3 P C 0.661 177.955 177.300 -0.010 0.000 1.199 3 P CA 1.145 64.239 63.100 -0.010 0.000 0.763 3 P CB 0.571 32.266 31.700 -0.008 0.000 0.790 4 G N 2.432 111.228 108.800 -0.007 0.000 2.184 4 G HA2 -0.176 3.785 3.960 0.000 0.000 0.264 4 G HA3 -0.176 3.785 3.960 0.000 0.000 0.264 4 G C 0.638 175.532 174.900 -0.011 0.000 0.975 4 G CA -0.145 44.953 45.100 -0.003 0.000 0.642 4 G HN 0.874 nan 8.290 nan 0.000 0.536 5 G N -0.828 107.959 108.800 -0.022 0.000 2.580 5 G HA2 0.628 4.588 3.960 0.000 0.000 0.278 5 G HA3 0.628 4.588 3.960 0.000 0.000 0.278 5 G C 0.348 175.219 174.900 -0.049 0.000 1.212 5 G CA -0.776 44.300 45.100 -0.039 0.000 0.939 5 G HN 0.569 nan 8.290 nan 0.000 0.513 6 L N 0.563 121.735 121.223 -0.085 0.000 2.399 6 L HA 0.339 4.679 4.340 0.000 0.000 0.266 6 L C 1.259 178.079 176.870 -0.083 0.000 1.114 6 L CA -0.681 54.100 54.840 -0.099 0.000 0.804 6 L CB 1.427 43.366 42.059 -0.200 0.000 1.146 6 L HN 0.717 nan 8.230 nan 0.000 0.451 7 S N 0.521 116.173 115.700 -0.079 0.000 2.641 7 S HA 0.152 4.622 4.470 0.000 0.000 0.261 7 S C -0.154 174.383 174.600 -0.105 0.000 1.257 7 S CA -0.844 57.304 58.200 -0.087 0.000 0.983 7 S CB 0.555 63.697 63.200 -0.097 0.000 0.990 7 S HN 0.649 nan 8.310 nan 0.000 0.572 8 E N 0.349 120.489 120.200 -0.100 0.000 2.404 8 E HA 0.470 4.820 4.350 0.000 0.000 0.261 8 E C 0.076 176.586 176.600 -0.151 0.000 1.074 8 E CA -0.649 55.689 56.400 -0.102 0.000 0.917 8 E CB 0.234 29.886 29.700 -0.080 0.000 0.965 8 E HN 0.794 nan 8.360 nan 0.000 0.433 9 A N 2.738 125.477 122.820 -0.136 0.000 2.445 9 A HA 0.238 4.558 4.320 0.000 0.000 0.242 9 A C -0.259 177.217 177.584 -0.180 0.000 1.075 9 A CA -0.149 51.786 52.037 -0.169 0.000 0.777 9 A CB 0.261 19.199 19.000 -0.102 0.000 1.013 9 A HN 0.617 nan 8.150 nan 0.000 0.493 10 K N 1.966 122.209 120.400 -0.263 0.000 2.469 10 K HA 0.503 4.823 4.320 0.000 0.000 0.254 10 K C -2.939 173.667 176.600 0.010 0.000 0.939 10 K CA -1.904 54.290 56.287 -0.155 0.000 0.812 10 K CB 2.385 34.748 32.500 -0.228 0.000 1.301 10 K HN 0.474 nan 8.250 nan 0.000 0.433 11 P HA 0.015 nan 4.420 nan 0.000 0.271 11 P C -0.719 176.726 177.300 0.241 0.000 1.218 11 P CA -0.269 62.911 63.100 0.133 0.000 0.780 11 P CB 0.711 32.462 31.700 0.084 0.000 0.901 12 A N 3.192 126.142 122.820 0.216 0.000 2.520 12 A HA 0.392 4.712 4.320 0.000 0.000 0.235 12 A C 0.852 178.475 177.584 0.066 0.000 1.065 12 A CA 0.510 52.635 52.037 0.148 0.000 0.764 12 A CB -0.695 18.350 19.000 0.075 0.000 1.002 12 A HN 0.684 nan 8.150 nan 0.000 0.502 13 T N -0.837 113.700 114.554 -0.028 0.000 2.927 13 T HA 0.665 5.015 4.350 0.000 0.000 0.286 13 T C -2.051 172.606 174.700 -0.072 0.000 1.040 13 T CA -1.468 60.614 62.100 -0.030 0.000 1.010 13 T CB 1.521 70.375 68.868 -0.024 0.000 1.177 13 T HN 0.333 nan 8.240 nan 0.000 0.546 14 P HA -0.114 nan 4.420 nan 0.000 0.216 14 P C 1.041 178.284 177.300 -0.094 0.000 1.150 14 P CA 1.273 64.337 63.100 -0.061 0.000 0.843 14 P CB 0.085 31.761 31.700 -0.041 0.000 0.787 15 E N -0.202 119.932 120.200 -0.110 0.000 2.070 15 E HA -0.169 4.181 4.350 0.000 0.000 0.197 15 E C 2.138 178.600 176.600 -0.231 0.000 1.004 15 E CA 1.096 57.406 56.400 -0.150 0.000 0.805 15 E CB -0.985 28.633 29.700 -0.138 0.000 0.744 15 E HN 0.196 nan 8.360 nan 0.000 0.451 16 I N 0.657 121.056 120.570 -0.286 0.000 2.179 16 I HA -0.232 3.938 4.170 0.000 0.000 0.242 16 I C 2.385 178.368 176.117 -0.223 0.000 1.088 16 I CA 1.249 62.333 61.300 -0.360 0.000 1.357 16 I CB -1.300 36.408 38.000 -0.486 0.000 1.051 16 I HN 0.171 nan 8.210 nan 0.000 0.409 17 Q N 1.515 121.226 119.800 -0.147 0.000 2.112 17 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 17 Q C 2.071 178.009 176.000 -0.103 0.000 0.987 17 Q CA 2.322 58.068 55.803 -0.096 0.000 0.858 17 Q CB -0.327 28.373 28.738 -0.063 0.000 0.905 17 Q HN 0.476 nan 8.270 nan 0.000 0.420 18 E N -0.090 120.040 120.200 -0.117 0.000 2.058 18 E HA -0.179 4.171 4.350 0.000 0.000 0.194 18 E C 1.823 178.342 176.600 -0.134 0.000 0.997 18 E CA 1.864 58.197 56.400 -0.111 0.000 0.801 18 E CB -0.529 29.104 29.700 -0.112 0.000 0.746 18 E HN 0.576 nan 8.360 nan 0.000 0.450 19 I N -0.308 120.144 120.570 -0.196 0.000 2.226 19 I HA -0.257 3.914 4.170 0.000 0.000 0.245 19 I C 2.261 178.285 176.117 -0.156 0.000 1.100 19 I CA 0.864 62.028 61.300 -0.227 0.000 1.374 19 I CB -0.198 37.562 38.000 -0.400 0.000 1.057 19 I HN 0.069 nan 8.210 nan 0.000 0.413 20 V N 0.686 120.520 119.914 -0.133 0.000 2.343 20 V HA -0.293 3.827 4.120 0.000 0.000 0.247 20 V C 2.089 178.142 176.094 -0.068 0.000 1.051 20 V CA 1.970 64.219 62.300 -0.085 0.000 1.036 20 V CB -0.670 31.113 31.823 -0.066 0.000 0.654 20 V HN 0.399 nan 8.190 nan 0.000 0.451 21 D N 0.131 120.491 120.400 -0.067 0.000 2.092 21 D HA -0.163 4.477 4.640 0.000 0.000 0.193 21 D C 2.240 178.513 176.300 -0.045 0.000 0.994 21 D CA 1.257 55.228 54.000 -0.048 0.000 0.828 21 D CB -0.313 40.459 40.800 -0.046 0.000 0.963 21 D HN 0.365 nan 8.370 nan 0.000 0.450 22 K N 0.273 120.638 120.400 -0.058 0.000 2.113 22 K HA -0.099 4.221 4.320 0.000 0.000 0.208 22 K C 1.907 178.482 176.600 -0.041 0.000 1.047 22 K CA 0.629 56.885 56.287 -0.052 0.000 0.928 22 K CB -0.085 32.373 32.500 -0.069 0.000 0.716 22 K HN 0.050 nan 8.250 nan 0.000 0.446 23 V N 1.046 120.932 119.914 -0.046 0.000 3.608 23 V HA -0.069 4.051 4.120 0.000 0.000 0.269 23 V C 2.068 178.149 176.094 -0.023 0.000 1.245 23 V CA 0.597 62.879 62.300 -0.031 0.000 1.138 23 V CB -0.058 31.743 31.823 -0.036 0.000 0.841 23 V HN 0.254 nan 8.190 nan 0.000 0.451 24 K N 1.009 121.395 120.400 -0.023 0.000 2.044 24 K HA -0.211 4.109 4.320 0.000 0.000 0.210 24 K C -0.354 176.256 176.600 0.016 0.000 1.049 24 K CA 2.011 58.293 56.287 -0.008 0.000 0.927 24 K CB -0.964 31.537 32.500 0.002 0.000 0.713 24 K HN 0.381 nan 8.250 nan 0.000 0.443 25 P HA -0.190 nan 4.420 nan 0.000 0.216 25 P C 0.888 178.194 177.300 0.010 0.000 1.154 25 P CA 1.625 64.734 63.100 0.013 0.000 0.865 25 P CB -0.016 31.687 31.700 0.005 0.000 0.789 26 Q N -1.415 118.387 119.800 0.003 0.000 2.119 26 Q HA -0.133 4.207 4.340 0.000 0.000 0.201 26 Q C 2.106 178.091 176.000 -0.026 0.000 0.972 26 Q CA 0.884 56.688 55.803 0.000 0.000 0.847 26 Q CB -0.728 28.017 28.738 0.011 0.000 0.903 26 Q HN 0.179 nan 8.270 nan 0.000 0.433 27 L N 1.319 122.516 121.223 -0.044 0.000 2.056 27 L HA -0.162 4.178 4.340 0.000 0.000 0.207 27 L C 1.869 178.722 176.870 -0.029 0.000 1.078 27 L CA 1.758 56.526 54.840 -0.121 0.000 0.749 27 L CB -0.234 41.740 42.059 -0.141 0.000 0.901 27 L HN 0.139 nan 8.230 nan 0.000 0.433 28 E N -0.792 119.453 120.200 0.075 0.000 2.077 28 E HA -0.248 4.103 4.350 0.000 0.000 0.193 28 E C 2.004 178.606 176.600 0.002 0.000 0.989 28 E CA 1.084 57.533 56.400 0.082 0.000 0.800 28 E CB -0.295 29.437 29.700 0.053 0.000 0.746 28 E HN 0.527 nan 8.360 nan 0.000 0.452 29 E N 1.282 121.480 120.200 -0.004 0.000 2.070 29 E HA -0.228 4.122 4.350 0.000 0.000 0.197 29 E C 1.920 178.517 176.600 -0.006 0.000 1.004 29 E CA 1.466 57.863 56.400 -0.005 0.000 0.805 29 E CB 0.052 29.754 29.700 0.004 0.000 0.744 29 E HN 0.039 nan 8.360 nan 0.000 0.451 30 K N -0.686 119.691 120.400 -0.038 0.000 2.103 30 K HA -0.051 4.269 4.320 0.000 0.000 0.204 30 K C 2.111 178.716 176.600 0.008 0.000 1.052 30 K CA 1.604 57.884 56.287 -0.013 0.000 0.945 30 K CB -0.142 32.317 32.500 -0.069 0.000 0.722 30 K HN 0.221 nan 8.250 nan 0.000 0.443 31 T N -2.224 112.298 114.554 -0.053 0.000 3.057 31 T HA 0.108 4.458 4.350 0.000 0.000 0.254 31 T C 0.861 175.571 174.700 0.017 0.000 1.094 31 T CA 0.282 62.395 62.100 0.022 0.000 1.088 31 T CB 0.025 68.930 68.868 0.062 0.000 0.934 31 T HN 0.102 nan 8.240 nan 0.000 0.497 32 N N 0.654 119.346 118.700 -0.013 0.000 2.679 32 N HA -0.158 4.582 4.740 0.000 0.000 0.208 32 N C -0.230 175.225 175.510 -0.091 0.000 1.118 32 N CA 1.953 54.982 53.050 -0.035 0.000 1.882 32 N CB -1.083 37.395 38.487 -0.015 0.000 0.903 32 N HN 0.733 nan 8.380 nan 0.000 0.525 33 E N 1.344 121.459 120.200 -0.141 0.000 2.392 33 E HA 0.342 4.692 4.350 0.000 0.000 0.256 33 E C 0.567 176.872 176.600 -0.492 0.000 1.145 33 E CA 0.430 56.656 56.400 -0.290 0.000 0.929 33 E CB 0.492 30.003 29.700 -0.315 0.000 0.998 33 E HN 0.452 nan 8.360 nan 0.000 0.442 34 T N -1.195 113.010 114.554 -0.580 0.000 2.893 34 T HA 0.532 4.882 4.350 0.000 0.000 0.291 34 T C -1.120 173.202 174.700 -0.630 0.000 1.028 34 T CA -0.853 60.938 62.100 -0.513 0.000 0.995 34 T CB 0.535 69.277 68.868 -0.210 0.000 1.051 34 T HN 0.349 nan 8.240 nan 0.000 0.470 35 Y N 0.254 120.537 120.300 -0.029 0.000 2.446 35 Y HA 0.659 5.209 4.550 0.000 0.000 0.345 35 Y C 1.199 177.084 175.900 -0.025 0.000 0.984 35 Y CA -0.828 57.255 58.100 -0.028 0.000 1.058 35 Y CB 1.649 40.091 38.460 -0.030 0.000 1.220 35 Y HN 1.106 nan 8.280 nan 0.000 0.455 36 G N 1.643 110.514 108.800 0.118 0.000 2.418 36 G HA2 0.013 3.974 3.960 0.000 0.000 0.276 36 G HA3 0.013 3.974 3.960 0.000 0.000 0.276 36 G C -0.400 174.547 174.900 0.077 0.000 1.442 36 G CA -0.602 44.538 45.100 0.067 0.000 1.066 36 G HN 0.544 nan 8.290 nan 0.000 0.553 37 K N -0.560 119.863 120.400 0.038 0.000 2.295 37 K HA 0.226 4.546 4.320 0.000 0.000 0.270 37 K C -0.347 176.258 176.600 0.008 0.000 1.011 37 K CA -0.139 56.161 56.287 0.022 0.000 0.953 37 K CB 0.185 32.689 32.500 0.006 0.000 0.956 37 K HN 0.233 nan 8.250 nan 0.000 0.477 38 L N 3.819 125.033 121.223 -0.015 0.000 2.272 38 L HA 0.281 4.621 4.340 0.000 0.000 0.289 38 L C -0.207 176.647 176.870 -0.026 0.000 1.032 38 L CA -0.531 54.280 54.840 -0.047 0.000 0.810 38 L CB 1.421 43.421 42.059 -0.097 0.000 1.205 38 L HN 0.619 nan 8.230 nan 0.000 0.422 39 E N 2.452 122.643 120.200 -0.016 0.000 2.167 39 E HA 0.412 4.762 4.350 0.000 0.000 0.284 39 E C -0.261 176.358 176.600 0.032 0.000 1.016 39 E CA -0.441 55.963 56.400 0.006 0.000 0.817 39 E CB 1.591 31.299 29.700 0.014 0.000 1.080 39 E HN 0.652 nan 8.360 nan 0.000 0.397 40 A N 3.385 126.220 122.820 0.024 0.000 2.404 40 A HA 0.188 4.508 4.320 0.000 0.000 0.273 40 A C 0.655 178.282 177.584 0.072 0.000 1.144 40 A CA -0.360 51.702 52.037 0.042 0.000 0.806 40 A CB 0.481 19.479 19.000 -0.002 0.000 1.080 40 A HN 0.598 nan 8.150 nan 0.000 0.509 41 V N 2.391 122.373 119.914 0.114 0.000 2.627 41 V HA 0.110 4.230 4.120 0.000 0.000 0.239 41 V C 0.812 176.983 176.094 0.129 0.000 1.077 41 V CA 1.963 64.338 62.300 0.125 0.000 1.103 41 V CB -0.096 31.829 31.823 0.170 0.000 0.802 41 V HN 1.037 nan 8.190 nan 0.000 0.482 42 Q N -0.274 119.614 119.800 0.147 0.000 2.534 42 Q HA 0.603 4.943 4.340 0.000 0.000 0.290 42 Q C -1.456 174.695 176.000 0.253 0.000 0.991 42 Q CA -0.854 55.058 55.803 0.181 0.000 0.783 42 Q CB 2.360 31.145 28.738 0.078 0.000 1.470 42 Q HN 0.336 nan 8.270 nan 0.000 0.406 43 Y N -1.793 118.534 120.300 0.046 0.000 2.638 43 Y HA 0.761 5.311 4.550 0.000 0.000 0.335 43 Y C -1.872 174.076 175.900 0.079 0.000 1.155 43 Y CA -1.127 57.021 58.100 0.080 0.000 1.046 43 Y CB 1.778 40.317 38.460 0.131 0.000 1.303 43 Y HN 0.738 nan 8.280 nan 0.000 0.460 44 K N 1.016 121.409 120.400 -0.012 0.000 2.435 44 K HA 0.712 5.032 4.320 0.000 0.000 0.251 44 K C -1.261 175.407 176.600 0.113 0.000 0.954 44 K CA -0.909 55.318 56.287 -0.100 0.000 0.820 44 K CB 2.664 35.133 32.500 -0.053 0.000 1.292 44 K HN 0.939 nan 8.250 nan 0.000 0.436 45 T N -1.563 112.995 114.554 0.007 0.000 2.924 45 T HA 0.414 4.764 4.350 0.000 0.000 0.291 45 T C -0.857 173.846 174.700 0.004 0.000 1.045 45 T CA -0.892 61.187 62.100 -0.035 0.000 1.015 45 T CB 2.026 70.800 68.868 -0.157 0.000 1.103 45 T HN 0.531 nan 8.240 nan 0.000 0.496 46 Q N 1.327 121.133 119.800 0.010 0.000 2.271 46 Q HA 0.532 4.872 4.340 0.000 0.000 0.268 46 Q C -1.406 174.596 176.000 0.003 0.000 1.021 46 Q CA -0.960 54.871 55.803 0.047 0.000 0.802 46 Q CB 2.473 31.324 28.738 0.189 0.000 1.282 46 Q HN 0.828 nan 8.270 nan 0.000 0.431 47 V N 5.078 124.990 119.914 -0.004 0.000 2.461 47 V HA 0.669 4.789 4.120 0.000 0.000 0.275 47 V C -0.321 175.791 176.094 0.030 0.000 1.047 47 V CA 0.254 62.554 62.300 0.000 0.000 0.955 47 V CB 0.729 32.545 31.823 -0.010 0.000 0.988 47 V HN 0.640 nan 8.190 nan 0.000 0.471 48 V N 3.470 123.421 119.914 0.061 0.000 4.504 48 V HA 0.874 4.995 4.120 0.000 0.000 0.298 48 V C 0.679 176.830 176.094 0.095 0.000 1.446 48 V CA -0.415 61.931 62.300 0.077 0.000 0.890 48 V CB 0.835 32.717 31.823 0.098 0.000 1.281 48 V HN 1.362 nan 8.190 nan 0.000 0.461 49 A N 0.218 123.110 122.820 0.120 0.000 3.056 49 A HA 0.801 5.122 4.320 0.000 0.000 0.274 49 A C 0.745 178.478 177.584 0.249 0.000 1.661 49 A CA 0.669 52.783 52.037 0.129 0.000 1.363 49 A CB -1.481 17.577 19.000 0.097 0.000 1.139 49 A HN 2.516 nan 8.150 nan 0.000 0.598 50 G N -0.289 108.615 108.800 0.173 0.000 2.250 50 G HA2 0.296 4.256 3.960 0.000 0.000 0.252 50 G HA3 0.296 4.256 3.960 0.000 0.000 0.252 50 G C -0.568 174.360 174.900 0.046 0.000 1.325 50 G CA -0.173 44.973 45.100 0.077 0.000 1.091 50 G HN 0.904 nan 8.290 nan 0.000 0.476 51 T N 0.881 115.389 114.554 -0.077 0.000 2.971 51 T HA 0.584 4.934 4.350 0.000 0.000 0.304 51 T C -0.573 174.102 174.700 -0.041 0.000 1.038 51 T CA -0.626 61.421 62.100 -0.088 0.000 1.007 51 T CB 1.432 70.159 68.868 -0.235 0.000 1.055 51 T HN 0.649 nan 8.240 nan 0.000 0.451 52 N N 1.595 120.276 118.700 -0.032 0.000 2.426 52 N HA 0.438 5.179 4.740 0.000 0.000 0.275 52 N C -1.338 174.011 175.510 -0.268 0.000 1.019 52 N CA -0.558 52.433 53.050 -0.099 0.000 0.941 52 N CB 0.995 39.396 38.487 -0.143 0.000 1.123 52 N HN 0.488 nan 8.380 nan 0.000 0.486 53 Y N 1.829 122.029 120.300 -0.166 0.000 2.330 53 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 53 Y C -0.669 175.102 175.900 -0.215 0.000 1.036 53 Y CA -0.491 57.582 58.100 -0.045 0.000 1.125 53 Y CB 0.734 39.188 38.460 -0.010 0.000 1.194 53 Y HN 0.456 nan 8.280 nan 0.000 0.469 54 Y N 4.248 124.662 120.300 0.191 0.000 2.402 54 Y HA 0.534 5.084 4.550 0.000 0.000 0.332 54 Y C -0.457 175.534 175.900 0.152 0.000 0.960 54 Y CA -0.719 57.455 58.100 0.122 0.000 1.228 54 Y CB 0.740 39.221 38.460 0.035 0.000 1.120 54 Y HN 0.370 nan 8.280 nan 0.000 0.491 55 I N 3.865 124.585 120.570 0.250 0.000 2.406 55 I HA 0.334 4.504 4.170 0.000 0.000 0.290 55 I C -0.321 175.876 176.117 0.132 0.000 0.999 55 I CA -1.043 60.373 61.300 0.193 0.000 1.124 55 I CB 1.712 39.800 38.000 0.147 0.000 1.289 55 I HN 0.397 nan 8.210 nan 0.000 0.441 56 K N 6.800 127.250 120.400 0.083 0.000 2.248 56 K HA 0.579 4.900 4.320 0.000 0.000 0.281 56 K C -0.873 175.850 176.600 0.204 0.000 1.054 56 K CA -0.403 55.964 56.287 0.134 0.000 0.903 56 K CB 1.238 33.768 32.500 0.050 0.000 1.077 56 K HN 0.575 nan 8.250 nan 0.000 0.474 57 V N 1.203 121.265 119.914 0.246 0.000 2.960 57 V HA 0.655 4.776 4.120 0.000 0.000 0.315 57 V C -0.907 175.298 176.094 0.184 0.000 1.087 57 V CA -1.237 61.161 62.300 0.165 0.000 0.982 57 V CB 1.793 33.651 31.823 0.059 0.000 1.039 57 V HN 0.847 nan 8.190 nan 0.000 0.437 58 R N 1.901 122.430 120.500 0.049 0.000 2.437 58 R HA 0.741 5.081 4.340 0.000 0.000 0.310 58 R C 0.679 176.883 176.300 -0.159 0.000 0.955 58 R CA 0.041 56.036 56.100 -0.175 0.000 0.851 58 R CB 1.938 32.097 30.300 -0.235 0.000 1.161 58 R HN 1.077 nan 8.270 nan 0.000 0.446 59 A N 2.954 125.661 122.820 -0.189 0.000 2.209 59 A HA 0.153 4.473 4.320 0.000 0.000 0.212 59 A C 1.226 178.775 177.584 -0.058 0.000 1.158 59 A CA 0.778 52.762 52.037 -0.087 0.000 0.742 59 A CB -0.281 18.704 19.000 -0.024 0.000 0.790 59 A HN 1.146 nan 8.150 nan 0.000 0.472 60 G N -1.128 107.603 108.800 -0.116 0.000 2.182 60 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 60 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 60 G C 0.032 174.900 174.900 -0.055 0.000 1.042 60 G CA 0.476 45.533 45.100 -0.072 0.000 0.775 60 G HN 0.536 nan 8.290 nan 0.000 0.501 61 D N 0.030 120.382 120.400 -0.080 0.000 2.704 61 D HA 0.071 4.712 4.640 0.000 0.000 0.291 61 D C 0.933 177.188 176.300 -0.074 0.000 1.610 61 D CA 0.238 54.209 54.000 -0.048 0.000 0.807 61 D CB -0.663 40.125 40.800 -0.020 0.000 1.233 61 D HN 0.302 nan 8.370 nan 0.000 0.445 62 N N 1.018 119.630 118.700 -0.147 0.000 2.800 62 N HA -0.157 4.584 4.740 0.000 0.000 0.250 62 N C -0.547 174.819 175.510 -0.240 0.000 1.078 62 N CA 0.780 53.716 53.050 -0.190 0.000 0.804 62 N CB -0.275 38.194 38.487 -0.031 0.000 1.135 62 N HN 0.290 nan 8.380 nan 0.000 0.565 63 K N 0.489 120.738 120.400 -0.251 0.000 2.143 63 K HA 0.312 4.632 4.320 0.000 0.000 0.272 63 K C -0.881 175.556 176.600 -0.270 0.000 1.001 63 K CA -0.051 56.159 56.287 -0.129 0.000 0.915 63 K CB 0.738 33.220 32.500 -0.030 0.000 1.047 63 K HN 0.068 nan 8.250 nan 0.000 0.458 64 Y N 1.362 121.675 120.300 0.021 0.000 2.485 64 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 64 Y C 0.165 176.073 175.900 0.013 0.000 0.998 64 Y CA -0.851 57.267 58.100 0.031 0.000 1.059 64 Y CB 2.026 40.517 38.460 0.051 0.000 1.234 64 Y HN 0.318 nan 8.280 nan 0.000 0.461 65 M N 2.030 121.770 119.600 0.233 0.000 2.572 65 M HA 0.413 4.893 4.480 0.000 0.000 0.299 65 M C -1.705 174.822 176.300 0.379 0.000 1.205 65 M CA -0.805 54.602 55.300 0.178 0.000 0.876 65 M CB 2.148 34.804 32.600 0.095 0.000 1.728 65 M HN 0.597 nan 8.290 nan 0.000 0.458 66 H N 2.628 121.798 119.070 0.166 0.000 2.511 66 H HA 0.594 5.150 4.556 0.000 0.000 0.328 66 H C -1.167 174.361 175.328 0.333 0.000 1.044 66 H CA -0.357 55.834 56.048 0.239 0.000 1.212 66 H CB 0.764 30.670 29.762 0.240 0.000 1.428 66 H HN 0.444 nan 8.280 nan 0.000 0.483 67 L N 2.380 123.844 121.223 0.401 0.000 2.325 67 L HA 0.469 4.809 4.340 0.000 0.000 0.278 67 L C 0.374 177.399 176.870 0.259 0.000 1.023 67 L CA -0.784 54.259 54.840 0.338 0.000 0.811 67 L CB 1.588 43.757 42.059 0.182 0.000 1.249 67 L HN 0.334 nan 8.230 nan 0.000 0.431 68 K N 2.511 123.014 120.400 0.172 0.000 2.425 68 K HA 0.541 4.862 4.320 0.000 0.000 0.259 68 K C -1.592 174.965 176.600 -0.071 0.000 0.978 68 K CA -0.457 55.720 56.287 -0.184 0.000 0.883 68 K CB 1.542 33.789 32.500 -0.422 0.000 1.110 68 K HN 0.381 nan 8.250 nan 0.000 0.436 69 V N 5.958 125.840 119.914 -0.053 0.000 2.384 69 V HA 0.330 4.450 4.120 0.000 0.000 0.287 69 V C -0.567 175.607 176.094 0.134 0.000 1.020 69 V CA -0.886 61.445 62.300 0.052 0.000 0.850 69 V CB 1.010 32.848 31.823 0.026 0.000 0.987 69 V HN 0.659 nan 8.190 nan 0.000 0.436 70 F N 5.344 125.287 119.950 -0.012 0.000 2.411 70 F HA 0.481 5.008 4.527 0.000 0.000 0.355 70 F C 0.365 176.194 175.800 0.048 0.000 1.117 70 F CA -0.254 57.748 58.000 0.002 0.000 1.139 70 F CB 0.597 39.584 39.000 -0.023 0.000 1.120 70 F HN 0.417 nan 8.300 nan 0.000 0.493 71 K N 6.031 126.044 120.400 -0.645 0.000 2.293 71 K HA 0.313 4.633 4.320 0.000 0.000 0.267 71 K C -0.311 175.659 176.600 -1.050 0.000 1.010 71 K CA -0.630 55.300 56.287 -0.594 0.000 0.875 71 K CB 0.966 33.397 32.500 -0.115 0.000 1.106 71 K HN 0.787 nan 8.250 nan 0.000 0.450 72 S N 3.863 119.043 115.700 -0.867 0.000 2.608 72 S HA 0.228 4.698 4.470 0.000 0.000 0.261 72 S C 0.562 175.022 174.600 -0.234 0.000 1.314 72 S CA -0.824 57.048 58.200 -0.547 0.000 0.992 72 S CB 0.490 63.610 63.200 -0.133 0.000 0.935 72 S HN 0.550 nan 8.310 nan 0.000 0.564 73 L N 1.439 122.618 121.223 -0.073 0.000 2.476 73 L HA 0.213 4.554 4.340 0.000 0.000 0.264 73 L C -1.172 175.681 176.870 -0.028 0.000 1.224 73 L CA -1.663 53.158 54.840 -0.031 0.000 0.821 73 L CB -0.110 41.961 42.059 0.019 0.000 1.101 73 L HN 0.536 nan 8.230 nan 0.000 0.488 74 P HA -0.183 nan 4.420 nan 0.000 0.217 74 P C 1.143 178.438 177.300 -0.008 0.000 1.158 74 P CA 1.486 64.576 63.100 -0.016 0.000 0.887 74 P CB 0.120 31.814 31.700 -0.010 0.000 0.792 75 G N -1.254 107.547 108.800 0.002 0.000 2.920 75 G HA2 -0.129 3.831 3.960 0.000 0.000 0.208 75 G HA3 -0.129 3.831 3.960 0.000 0.000 0.208 75 G C 1.303 176.210 174.900 0.012 0.000 1.159 75 G CA 0.051 45.155 45.100 0.006 0.000 0.784 75 G HN 0.220 nan 8.290 nan 0.000 0.535 76 Q N 1.351 121.160 119.800 0.016 0.000 2.451 76 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 76 Q C 0.490 176.502 176.000 0.020 0.000 0.947 76 Q CA 0.067 55.886 55.803 0.028 0.000 0.937 76 Q CB -0.303 28.465 28.738 0.051 0.000 1.025 76 Q HN 0.711 nan 8.270 nan 0.000 0.511 77 N N 2.116 120.820 118.700 0.006 0.000 2.691 77 N HA -0.223 4.517 4.740 0.000 0.000 0.277 77 N C -0.951 174.563 175.510 0.007 0.000 1.029 77 N CA 0.743 53.793 53.050 0.001 0.000 0.798 77 N CB -1.186 37.302 38.487 0.002 0.000 0.922 77 N HN 0.410 nan 8.380 nan 0.000 0.562 78 E N 0.016 120.219 120.200 0.003 0.000 2.293 78 E HA 0.347 4.697 4.350 0.000 0.000 0.270 78 E C -0.750 175.844 176.600 -0.010 0.000 0.879 78 E CA -0.851 55.558 56.400 0.014 0.000 0.756 78 E CB 1.479 31.209 29.700 0.050 0.000 1.208 78 E HN 0.121 nan 8.360 nan 0.000 0.428 79 D N 1.091 121.489 120.400 -0.004 0.000 2.411 79 D HA 0.215 4.856 4.640 0.000 0.000 0.251 79 D C 0.155 176.440 176.300 -0.024 0.000 1.201 79 D CA -0.287 53.700 54.000 -0.021 0.000 0.996 79 D CB 0.736 41.528 40.800 -0.014 0.000 1.101 79 D HN 0.255 nan 8.370 nan 0.000 0.504 80 L N 0.511 121.708 121.223 -0.044 0.000 2.490 80 L HA 0.090 4.431 4.340 0.000 0.000 0.274 80 L C -0.140 176.737 176.870 0.011 0.000 1.201 80 L CA -0.022 54.791 54.840 -0.045 0.000 0.869 80 L CB 0.290 42.305 42.059 -0.075 0.000 1.123 80 L HN -0.058 nan 8.230 nan 0.000 0.484 81 V N 4.456 124.409 119.914 0.064 0.000 2.540 81 V HA 0.244 4.364 4.120 0.000 0.000 0.302 81 V C -0.161 175.997 176.094 0.107 0.000 1.035 81 V CA -0.692 61.669 62.300 0.100 0.000 0.873 81 V CB 2.016 33.936 31.823 0.161 0.000 0.992 81 V HN 0.448 nan 8.190 nan 0.000 0.428 82 L N 5.095 126.368 121.223 0.082 0.000 2.407 82 L HA 0.313 4.653 4.340 0.000 0.000 0.282 82 L C 1.427 178.370 176.870 0.121 0.000 1.110 82 L CA 0.847 55.744 54.840 0.096 0.000 0.863 82 L CB 1.022 43.131 42.059 0.084 0.000 1.207 82 L HN 0.923 nan 8.230 nan 0.000 0.454 83 T N 0.499 115.118 114.554 0.108 0.000 3.044 83 T HA 0.505 4.855 4.350 0.000 0.000 0.250 83 T C 0.674 175.448 174.700 0.123 0.000 1.081 83 T CA 0.250 62.400 62.100 0.085 0.000 1.040 83 T CB 0.133 69.011 68.868 0.017 0.000 0.962 83 T HN 0.666 nan 8.240 nan 0.000 0.506 84 G N 0.320 109.238 108.800 0.196 0.000 2.623 84 G HA2 0.584 4.544 3.960 0.000 0.000 0.290 84 G HA3 0.584 4.544 3.960 0.000 0.000 0.290 84 G C -2.035 173.199 174.900 0.558 0.000 1.437 84 G CA -1.077 44.241 45.100 0.364 0.000 0.798 84 G HN 0.577 nan 8.290 nan 0.000 0.488 85 Y N -1.967 118.581 120.300 0.414 0.000 2.604 85 Y HA 0.783 5.333 4.550 0.000 0.000 0.331 85 Y C -1.173 174.751 175.900 0.040 0.000 1.158 85 Y CA -1.275 56.994 58.100 0.281 0.000 1.056 85 Y CB 1.165 39.718 38.460 0.156 0.000 1.330 85 Y HN 0.584 nan 8.280 nan 0.000 0.457 86 Q N 2.247 122.037 119.800 -0.018 0.000 2.347 86 Q HA 0.699 5.040 4.340 0.000 0.000 0.271 86 Q C -1.516 174.495 176.000 0.018 0.000 1.064 86 Q CA -1.223 54.455 55.803 -0.207 0.000 0.800 86 Q CB 3.591 32.085 28.738 -0.407 0.000 1.304 86 Q HN 0.751 nan 8.270 nan 0.000 0.438 87 V N 1.431 121.357 119.914 0.020 0.000 3.177 87 V HA 0.326 4.446 4.120 0.000 0.000 0.319 87 V C -0.979 175.115 176.094 0.001 0.000 1.125 87 V CA -0.187 62.159 62.300 0.076 0.000 1.029 87 V CB 1.754 33.680 31.823 0.171 0.000 1.119 87 V HN 0.936 nan 8.190 nan 0.000 0.452 88 D N 1.099 121.517 120.400 0.029 0.000 2.699 88 D HA -0.111 4.529 4.640 0.000 0.000 0.239 88 D C -0.385 175.906 176.300 -0.015 0.000 1.136 88 D CA 0.715 54.726 54.000 0.018 0.000 0.668 88 D CB -0.792 40.014 40.800 0.011 0.000 1.060 88 D HN 0.492 nan 8.370 nan 0.000 0.429 89 K N 0.652 121.040 120.400 -0.020 0.000 2.095 89 K HA 0.365 4.685 4.320 0.000 0.000 0.252 89 K C 0.779 177.380 176.600 0.002 0.000 0.977 89 K CA -0.682 55.540 56.287 -0.109 0.000 0.900 89 K CB 1.031 33.312 32.500 -0.365 0.000 1.060 89 K HN -0.003 nan 8.250 nan 0.000 0.449 90 N N 1.682 120.337 118.700 -0.076 0.000 2.524 90 N HA 0.033 4.773 4.740 0.000 0.000 0.283 90 N C 1.014 176.338 175.510 -0.311 0.000 1.142 90 N CA -0.144 52.856 53.050 -0.083 0.000 0.984 90 N CB 1.454 39.903 38.487 -0.064 0.000 1.155 90 N HN 0.503 nan 8.380 nan 0.000 0.467 91 K N 0.920 121.010 120.400 -0.518 0.000 2.127 91 K HA -0.188 4.132 4.320 0.000 0.000 0.208 91 K C -0.214 176.154 176.600 -0.388 0.000 1.047 91 K CA 1.668 57.415 56.287 -0.900 0.000 0.927 91 K CB 0.196 32.446 32.500 -0.416 0.000 0.716 91 K HN 0.437 nan 8.250 nan 0.000 0.450 92 D N 0.706 120.992 120.400 -0.190 0.000 2.369 92 D HA 0.031 4.671 4.640 0.000 0.000 0.211 92 D C -0.507 175.766 176.300 -0.044 0.000 1.077 92 D CA 0.046 53.991 54.000 -0.093 0.000 0.842 92 D CB 0.008 40.774 40.800 -0.057 0.000 0.947 92 D HN 0.172 nan 8.370 nan 0.000 0.509 93 D N 1.774 122.154 120.400 -0.034 0.000 2.525 93 D HA -0.059 4.581 4.640 0.000 0.000 0.235 93 D C 0.600 176.962 176.300 0.103 0.000 1.137 93 D CA 0.534 54.555 54.000 0.036 0.000 0.868 93 D CB 0.828 41.644 40.800 0.026 0.000 1.180 93 D HN 0.130 nan 8.370 nan 0.000 0.465 94 E N 1.643 121.888 120.200 0.076 0.000 2.354 94 E HA 0.156 4.506 4.350 0.000 0.000 0.269 94 E C -0.335 176.322 176.600 0.095 0.000 1.036 94 E CA -0.625 55.805 56.400 0.049 0.000 0.876 94 E CB 0.600 30.308 29.700 0.013 0.000 1.009 94 E HN 0.333 nan 8.360 nan 0.000 0.416 95 L N 4.091 125.309 121.223 -0.010 0.000 2.360 95 L HA 0.201 4.542 4.340 0.000 0.000 0.276 95 L C 0.203 177.045 176.870 -0.047 0.000 1.121 95 L CA 0.145 54.945 54.840 -0.066 0.000 0.845 95 L CB 0.753 42.728 42.059 -0.140 0.000 1.143 95 L HN 0.649 nan 8.230 nan 0.000 0.452 96 T N -0.268 114.292 114.554 0.010 0.000 2.906 96 T HA 0.577 4.927 4.350 0.000 0.000 0.295 96 T C 0.089 174.674 174.700 -0.191 0.000 1.061 96 T CA -0.774 61.280 62.100 -0.076 0.000 1.000 96 T CB 1.673 70.553 68.868 0.021 0.000 1.103 96 T HN 0.604 nan 8.240 nan 0.000 0.486 97 G N 1.200 109.791 108.800 -0.348 0.000 2.340 97 G HA2 0.506 4.466 3.960 0.000 0.000 0.245 97 G HA3 0.506 4.466 3.960 0.000 0.000 0.245 97 G C -0.636 174.278 174.900 0.024 0.000 1.294 97 G CA -0.455 44.390 45.100 -0.424 0.000 0.896 97 G HN 0.874 nan 8.290 nan 0.000 0.522 98 F N 0.000 120.006 119.950 0.093 0.000 2.286 98 F HA 0.000 4.527 4.527 0.000 0.000 0.279 98 F CA 0.000 58.064 58.000 0.107 0.000 1.383 98 F CB 0.000 39.057 39.000 0.094 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574