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 1hb8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQAEFDKAAE EVKHLKTKPA DEEMLFIYSH YKQATVGDIN TERPGMLDFK DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYIDKVEEL KKKYGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.651 174.600 0.085 0.000 1.055 1 S CA 0.000 58.230 58.200 0.051 0.000 1.107 1 S CB 0.000 63.242 63.200 0.070 0.000 0.593 2 Q N 2.793 122.627 119.800 0.058 0.000 2.084 2 Q HA 0.072 4.412 4.340 -0.000 0.000 0.202 2 Q C 2.080 178.172 176.000 0.153 0.000 0.978 2 Q CA 2.549 58.409 55.803 0.095 0.000 0.844 2 Q CB -0.630 28.133 28.738 0.041 0.000 0.898 2 Q HN 0.938 nan 8.270 nan 0.000 0.426 3 A N 0.324 123.203 122.820 0.099 0.000 1.883 3 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 3 A C 2.056 179.700 177.584 0.100 0.000 1.186 3 A CA 1.797 53.885 52.037 0.085 0.000 0.624 3 A CB -0.812 18.221 19.000 0.055 0.000 0.822 3 A HN 0.605 nan 8.150 nan 0.000 0.444 4 E N -1.609 118.661 120.200 0.115 0.000 2.106 4 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 4 E C 1.716 178.421 176.600 0.174 0.000 0.984 4 E CA 1.126 57.599 56.400 0.121 0.000 0.806 4 E CB -0.217 29.553 29.700 0.117 0.000 0.750 4 E HN 0.615 nan 8.360 nan 0.000 0.458 5 F N 1.996 121.989 119.950 0.071 0.000 2.102 5 F HA -0.192 4.335 4.527 0.000 0.000 0.298 5 F C 1.732 177.591 175.800 0.098 0.000 1.105 5 F CA 1.768 59.822 58.000 0.090 0.000 1.239 5 F CB -0.204 38.796 39.000 -0.002 0.000 0.991 5 F HN -0.008 nan 8.300 nan 0.000 0.474 6 D N 0.394 120.825 120.400 0.052 0.000 2.178 6 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 6 D C 2.180 178.453 176.300 -0.045 0.000 0.980 6 D CA 1.279 55.260 54.000 -0.033 0.000 0.842 6 D CB -0.385 40.454 40.800 0.066 0.000 0.948 6 D HN 0.369 nan 8.370 nan 0.000 0.472 7 K N 0.623 121.023 120.400 0.001 0.000 2.062 7 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 7 K C 2.032 178.631 176.600 -0.001 0.000 1.051 7 K CA 1.083 57.371 56.287 0.003 0.000 0.941 7 K CB 0.005 32.516 32.500 0.018 0.000 0.719 7 K HN -0.001 nan 8.250 nan 0.000 0.440 8 A N 1.133 123.963 122.820 0.017 0.000 1.933 8 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 8 A C 2.296 179.921 177.584 0.068 0.000 1.175 8 A CA 1.817 53.882 52.037 0.047 0.000 0.628 8 A CB -0.756 18.322 19.000 0.130 0.000 0.814 8 A HN 0.483 nan 8.150 nan 0.000 0.444 9 A N -0.872 121.957 122.820 0.015 0.000 2.019 9 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 9 A C 1.981 179.564 177.584 -0.002 0.000 1.164 9 A CA 1.672 53.707 52.037 -0.003 0.000 0.644 9 A CB -0.276 18.584 19.000 -0.234 0.000 0.805 9 A HN 0.448 nan 8.150 nan 0.000 0.449 10 E N 0.001 120.205 120.200 0.006 0.000 2.086 10 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 10 E C 1.940 178.607 176.600 0.111 0.000 0.975 10 E CA 0.988 57.418 56.400 0.049 0.000 0.813 10 E CB -0.301 29.412 29.700 0.023 0.000 0.768 10 E HN 0.764 nan 8.360 nan 0.000 0.457 11 E N 0.618 120.844 120.200 0.044 0.000 2.106 11 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 11 E C 2.103 178.774 176.600 0.118 0.000 0.984 11 E CA 0.706 57.130 56.400 0.040 0.000 0.806 11 E CB -0.061 29.629 29.700 -0.017 0.000 0.750 11 E HN -0.008 nan 8.360 nan 0.000 0.458 12 V N 1.592 121.540 119.914 0.057 0.000 2.867 12 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 12 V C 1.660 177.771 176.094 0.029 0.000 1.099 12 V CA 1.656 63.967 62.300 0.017 0.000 1.122 12 V CB -0.283 31.514 31.823 -0.045 0.000 0.708 12 V HN 0.160 nan 8.190 nan 0.000 0.490 13 K N -0.855 119.587 120.400 0.070 0.000 2.439 13 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 13 K C 1.243 177.711 176.600 -0.220 0.000 1.041 13 K CA 0.993 57.240 56.287 -0.066 0.000 0.970 13 K CB -0.057 32.384 32.500 -0.097 0.000 0.773 13 K HN 0.631 nan 8.250 nan 0.000 0.479 14 H N -0.197 118.856 119.070 -0.028 0.000 2.520 14 H HA 0.198 4.754 4.556 -0.000 0.000 0.284 14 H C -0.294 175.024 175.328 -0.015 0.000 1.037 14 H CA -0.340 55.695 56.048 -0.020 0.000 1.168 14 H CB -0.011 29.742 29.762 -0.015 0.000 1.497 14 H HN -0.063 nan 8.280 nan 0.000 0.547 15 L N 1.187 122.440 121.223 0.050 0.000 2.525 15 L HA -0.073 4.267 4.340 -0.000 0.000 0.278 15 L C 1.261 178.136 176.870 0.010 0.000 1.218 15 L CA 0.372 55.233 54.840 0.035 0.000 0.878 15 L CB 0.786 42.836 42.059 -0.016 0.000 1.127 15 L HN 0.312 nan 8.230 nan 0.000 0.492 16 K N 0.790 121.216 120.400 0.042 0.000 2.211 16 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 16 K C 0.534 177.131 176.600 -0.005 0.000 1.050 16 K CA 1.065 57.369 56.287 0.028 0.000 0.945 16 K CB -0.038 32.494 32.500 0.054 0.000 0.732 16 K HN 0.831 nan 8.250 nan 0.000 0.451 17 T N -2.404 112.123 114.554 -0.045 0.000 2.864 17 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 17 T C -1.001 173.538 174.700 -0.269 0.000 1.166 17 T CA -1.162 60.873 62.100 -0.109 0.000 1.007 17 T CB 2.069 70.911 68.868 -0.043 0.000 1.219 17 T HN -0.125 nan 8.240 nan 0.000 0.506 18 K N 2.516 122.780 120.400 -0.226 0.000 2.412 18 K HA 0.274 4.594 4.320 -0.000 0.000 0.284 18 K C -1.845 174.504 176.600 -0.418 0.000 1.046 18 K CA -1.312 54.824 56.287 -0.251 0.000 0.999 18 K CB 0.203 32.620 32.500 -0.138 0.000 0.941 18 K HN 0.459 nan 8.250 nan 0.000 0.474 19 P HA 0.095 nan 4.420 nan 0.000 0.277 19 P C -0.910 176.291 177.300 -0.165 0.000 1.271 19 P CA -0.549 62.225 63.100 -0.543 0.000 0.795 19 P CB 0.621 32.106 31.700 -0.358 0.000 1.101 20 A N 0.260 123.073 122.820 -0.011 0.000 2.406 20 A HA 0.013 4.333 4.320 -0.000 0.000 0.243 20 A C 1.352 178.956 177.584 0.033 0.000 1.082 20 A CA 0.286 52.344 52.037 0.035 0.000 0.786 20 A CB -0.691 18.358 19.000 0.082 0.000 1.029 20 A HN 0.647 nan 8.150 nan 0.000 0.495 21 D N -0.061 120.362 120.400 0.039 0.000 2.123 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 21 D C 1.754 178.106 176.300 0.086 0.000 0.992 21 D CA 2.023 56.054 54.000 0.051 0.000 0.833 21 D CB 0.152 40.981 40.800 0.048 0.000 0.954 21 D HN 0.645 nan 8.370 nan 0.000 0.455 22 E N 0.565 120.822 120.200 0.094 0.000 2.150 22 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 22 E C 1.901 178.602 176.600 0.167 0.000 0.985 22 E CA 0.833 57.312 56.400 0.131 0.000 0.814 22 E CB -0.579 29.188 29.700 0.113 0.000 0.752 22 E HN 0.555 nan 8.360 nan 0.000 0.466 23 E N 0.606 120.878 120.200 0.121 0.000 2.072 23 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 23 E C 2.118 178.814 176.600 0.160 0.000 0.982 23 E CA 0.728 57.196 56.400 0.113 0.000 0.803 23 E CB -0.184 29.564 29.700 0.080 0.000 0.755 23 E HN 0.116 nan 8.360 nan 0.000 0.453 24 M N 1.054 120.727 119.600 0.122 0.000 2.086 24 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 24 M C 2.021 178.450 176.300 0.216 0.000 1.067 24 M CA 1.581 56.957 55.300 0.127 0.000 1.116 24 M CB -0.328 32.313 32.600 0.068 0.000 1.348 24 M HN 0.153 nan 8.290 nan 0.000 0.407 25 L N -0.871 120.486 121.223 0.223 0.000 2.141 25 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 25 L C 2.432 179.517 176.870 0.359 0.000 1.094 25 L CA 0.927 55.931 54.840 0.274 0.000 0.763 25 L CB -0.788 41.401 42.059 0.216 0.000 0.908 25 L HN 0.214 nan 8.230 nan 0.000 0.437 26 F N 0.592 120.670 119.950 0.214 0.000 2.113 26 F HA -0.237 4.290 4.527 -0.000 0.000 0.297 26 F C 2.349 178.335 175.800 0.310 0.000 1.103 26 F CA 1.390 59.544 58.000 0.258 0.000 1.248 26 F CB 0.013 39.076 39.000 0.106 0.000 0.999 26 F HN -0.120 nan 8.300 nan 0.000 0.475 27 I N -0.330 120.537 120.570 0.496 0.000 2.179 27 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 27 I C 2.330 178.714 176.117 0.445 0.000 1.088 27 I CA 1.600 63.139 61.300 0.398 0.000 1.357 27 I CB -1.636 36.485 38.000 0.202 0.000 1.051 27 I HN 0.264 nan 8.210 nan 0.000 0.409 28 Y N 2.452 122.901 120.300 0.248 0.000 2.114 28 Y HA -0.317 4.233 4.550 0.000 0.000 0.284 28 Y C 2.970 178.929 175.900 0.097 0.000 1.143 28 Y CA 2.448 60.653 58.100 0.175 0.000 1.135 28 Y CB -0.440 38.088 38.460 0.113 0.000 0.980 28 Y HN 0.277 nan 8.280 nan 0.000 0.499 29 S N -0.778 114.974 115.700 0.086 0.000 2.359 29 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 29 S C 1.673 176.065 174.600 -0.346 0.000 1.035 29 S CA 1.857 59.969 58.200 -0.146 0.000 1.018 29 S CB -1.094 62.118 63.200 0.021 0.000 0.876 29 S HN 0.682 nan 8.310 nan 0.000 0.448 30 H N -0.552 118.420 119.070 -0.162 0.000 2.462 30 H HA 0.112 4.668 4.556 -0.000 0.000 0.292 30 H C 1.827 177.090 175.328 -0.109 0.000 1.049 30 H CA 1.383 57.367 56.048 -0.107 0.000 1.334 30 H CB -0.492 29.282 29.762 0.020 0.000 1.404 30 H HN 0.587 nan 8.280 nan 0.000 0.544 31 Y N 1.848 122.118 120.300 -0.050 0.000 2.163 31 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 31 Y C 1.804 177.452 175.900 -0.420 0.000 1.136 31 Y CA 1.282 59.247 58.100 -0.226 0.000 1.147 31 Y CB 0.122 38.481 38.460 -0.169 0.000 0.987 31 Y HN -0.092 nan 8.280 nan 0.000 0.509 32 K N 0.033 119.932 120.400 -0.836 0.000 2.057 32 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 32 K C 2.064 178.104 176.600 -0.933 0.000 1.050 32 K CA 1.482 57.023 56.287 -1.242 0.000 0.935 32 K CB -0.596 30.521 32.500 -2.305 0.000 0.715 32 K HN 0.353 nan 8.250 nan 0.000 0.439 33 Q N 0.754 120.131 119.800 -0.704 0.000 2.170 33 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 33 Q C 1.660 177.469 176.000 -0.318 0.000 0.976 33 Q CA 1.659 57.289 55.803 -0.287 0.000 0.858 33 Q CB -0.194 28.399 28.738 -0.241 0.000 0.907 33 Q HN 0.292 nan 8.270 nan 0.000 0.433 34 A N -1.099 121.441 122.820 -0.468 0.000 2.123 34 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 34 A C 1.969 179.163 177.584 -0.650 0.000 1.152 34 A CA 1.392 53.061 52.037 -0.612 0.000 0.728 34 A CB -0.332 18.101 19.000 -0.946 0.000 0.814 34 A HN 0.552 nan 8.150 nan 0.000 0.464 35 T N -4.441 109.745 114.554 -0.613 0.000 3.071 35 T HA 0.099 4.449 4.350 -0.000 0.000 0.239 35 T C 1.570 176.096 174.700 -0.290 0.000 0.997 35 T CA 1.129 62.941 62.100 -0.480 0.000 1.134 35 T CB -0.276 68.222 68.868 -0.617 0.000 0.928 35 T HN -0.018 nan 8.240 nan 0.000 0.453 36 V N 1.158 120.916 119.914 -0.259 0.000 2.575 36 V HA 0.530 4.650 4.120 -0.000 0.000 0.242 36 V C 1.809 177.904 176.094 0.002 0.000 1.045 36 V CA 1.056 63.318 62.300 -0.063 0.000 1.065 36 V CB -0.700 31.179 31.823 0.092 0.000 0.717 36 V HN 1.050 nan 8.190 nan 0.000 0.467 37 G N 0.132 108.939 108.800 0.011 0.000 2.384 37 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.200 37 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.200 37 G C -1.258 173.737 174.900 0.159 0.000 1.205 37 G CA -0.258 44.856 45.100 0.024 0.000 1.116 37 G HN 0.235 nan 8.290 nan 0.000 0.547 38 D N 0.504 120.923 120.400 0.033 0.000 2.472 38 D HA 0.264 4.904 4.640 -0.000 0.000 0.237 38 D C 1.053 177.219 176.300 -0.224 0.000 1.141 38 D CA 0.178 54.133 54.000 -0.075 0.000 0.875 38 D CB 0.940 41.666 40.800 -0.123 0.000 1.192 38 D HN 0.639 nan 8.370 nan 0.000 0.450 39 I N 2.200 122.312 120.570 -0.764 0.000 2.826 39 I HA -0.208 3.962 4.170 -0.000 0.000 0.295 39 I C 0.730 176.429 176.117 -0.697 0.000 1.213 39 I CA 0.333 60.725 61.300 -1.512 0.000 1.436 39 I CB 0.281 37.113 38.000 -1.947 0.000 1.348 39 I HN 0.348 nan 8.210 nan 0.000 0.570 40 N N 4.428 122.825 118.700 -0.505 0.000 2.377 40 N HA 0.090 4.830 4.740 -0.000 0.000 0.259 40 N C -0.546 174.950 175.510 -0.023 0.000 1.332 40 N CA -0.266 52.690 53.050 -0.156 0.000 0.877 40 N CB 0.287 38.748 38.487 -0.044 0.000 1.299 40 N HN 0.592 nan 8.380 nan 0.000 0.501 41 T N -2.923 111.643 114.554 0.020 0.000 2.926 41 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 41 T C -0.442 174.462 174.700 0.339 0.000 1.054 41 T CA -0.677 61.549 62.100 0.209 0.000 1.015 41 T CB 2.123 71.184 68.868 0.322 0.000 1.167 41 T HN -0.091 nan 8.240 nan 0.000 0.526 42 E N 1.187 121.490 120.200 0.171 0.000 2.283 42 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 42 E C 0.043 176.453 176.600 -0.317 0.000 1.027 42 E CA -0.433 55.950 56.400 -0.028 0.000 0.843 42 E CB 1.378 31.044 29.700 -0.058 0.000 1.062 42 E HN 0.533 nan 8.360 nan 0.000 0.401 43 R N 3.523 123.463 120.500 -0.933 0.000 2.522 43 R HA 0.095 4.435 4.340 -0.000 0.000 0.284 43 R C -2.023 173.893 176.300 -0.640 0.000 1.032 43 R CA -1.020 54.139 56.100 -1.567 0.000 1.049 43 R CB 0.071 29.314 30.300 -1.761 0.000 0.956 43 R HN 0.187 nan 8.270 nan 0.000 0.422 44 P HA 0.106 nan 4.420 nan 0.000 0.269 44 P C -0.520 176.644 177.300 -0.225 0.000 1.217 44 P CA -0.205 62.767 63.100 -0.212 0.000 0.783 44 P CB 0.905 32.536 31.700 -0.115 0.000 0.898 45 G N -0.058 108.631 108.800 -0.185 0.000 3.209 45 G HA2 0.630 4.590 3.960 -0.000 0.000 0.236 45 G HA3 0.630 4.590 3.960 -0.000 0.000 0.236 45 G C -0.333 174.439 174.900 -0.213 0.000 1.329 45 G CA -0.662 44.329 45.100 -0.180 0.000 1.015 45 G HN 0.445 nan 8.290 nan 0.000 0.571 46 M N -1.756 117.735 119.600 -0.181 0.000 7.319 46 M HA -0.213 4.267 4.480 -0.000 0.000 0.312 46 M C 1.326 177.387 176.300 -0.398 0.000 0.480 46 M CA 1.448 56.629 55.300 -0.198 0.000 1.311 46 M CB -1.689 30.819 32.600 -0.153 0.000 0.421 46 M HN 0.384 nan 8.290 nan 0.000 0.892 47 L N 0.643 121.611 121.223 -0.425 0.000 2.688 47 L HA 0.124 4.464 4.340 -0.000 0.000 0.234 47 L C 0.561 176.916 176.870 -0.858 0.000 1.192 47 L CA -0.065 54.327 54.840 -0.748 0.000 0.984 47 L CB -0.609 41.309 42.059 -0.236 0.000 1.232 47 L HN 0.448 nan 8.230 nan 0.000 0.465 48 D N 0.071 120.080 120.400 -0.651 0.000 2.619 48 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 48 D C 1.023 177.108 176.300 -0.359 0.000 1.133 48 D CA -0.232 53.542 54.000 -0.376 0.000 1.017 48 D CB 0.136 40.809 40.800 -0.211 0.000 1.077 48 D HN 0.037 nan 8.370 nan 0.000 0.503 49 F N 1.000 120.949 119.950 -0.001 0.000 2.325 49 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 49 F C 2.392 178.198 175.800 0.011 0.000 1.090 49 F CA 0.556 58.560 58.000 0.007 0.000 1.392 49 F CB -0.246 38.758 39.000 0.007 0.000 1.053 49 F HN 0.252 nan 8.300 nan 0.000 0.521 50 K N 0.578 121.052 120.400 0.123 0.000 2.026 50 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 50 K C 2.445 179.062 176.600 0.028 0.000 1.048 50 K CA 1.507 57.831 56.287 0.063 0.000 0.929 50 K CB -0.739 31.776 32.500 0.025 0.000 0.713 50 K HN 0.291 nan 8.250 nan 0.000 0.439 51 G N 1.023 109.829 108.800 0.010 0.000 2.408 51 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 51 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 51 G C 1.276 176.235 174.900 0.099 0.000 1.150 51 G CA 0.609 45.723 45.100 0.023 0.000 0.776 51 G HN 0.290 nan 8.290 nan 0.000 0.542 52 K N 0.498 120.952 120.400 0.090 0.000 2.097 52 K HA 0.101 4.421 4.320 -0.000 0.000 0.205 52 K C 2.915 179.650 176.600 0.226 0.000 1.050 52 K CA 0.862 57.241 56.287 0.153 0.000 0.938 52 K CB -0.149 32.430 32.500 0.132 0.000 0.718 52 K HN 0.260 nan 8.250 nan 0.000 0.442 53 A N 1.862 124.789 122.820 0.178 0.000 1.902 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 53 A C 1.887 179.569 177.584 0.165 0.000 1.181 53 A CA 1.453 53.587 52.037 0.162 0.000 0.623 53 A CB -0.226 18.846 19.000 0.120 0.000 0.818 53 A HN 0.163 nan 8.150 nan 0.000 0.443 54 K N -2.013 118.446 120.400 0.097 0.000 2.057 54 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 54 K C 1.841 178.642 176.600 0.335 0.000 1.050 54 K CA 1.451 57.751 56.287 0.022 0.000 0.935 54 K CB -0.265 31.927 32.500 -0.514 0.000 0.715 54 K HN 0.690 nan 8.250 nan 0.000 0.439 55 W N 2.812 124.228 121.300 0.193 0.000 2.355 55 W HA -0.218 4.442 4.660 -0.000 0.000 0.309 55 W C 1.440 178.079 176.519 0.201 0.000 1.206 55 W CA 1.651 59.150 57.345 0.257 0.000 1.284 55 W CB -0.042 29.499 29.460 0.134 0.000 1.145 55 W HN 0.081 nan 8.180 nan 0.000 0.502 56 D N -0.102 120.573 120.400 0.459 0.000 2.144 56 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 56 D C 2.241 178.624 176.300 0.138 0.000 0.984 56 D CA 1.896 56.072 54.000 0.294 0.000 0.834 56 D CB -0.964 40.005 40.800 0.282 0.000 0.955 56 D HN 0.245 nan 8.370 nan 0.000 0.465 57 A N 0.457 123.392 122.820 0.192 0.000 1.902 57 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 57 A C 2.083 179.758 177.584 0.152 0.000 1.181 57 A CA 1.186 53.326 52.037 0.172 0.000 0.623 57 A CB -0.994 18.144 19.000 0.231 0.000 0.818 57 A HN 0.346 nan 8.150 nan 0.000 0.443 58 W N 1.556 122.823 121.300 -0.055 0.000 2.381 58 W HA -0.151 4.509 4.660 0.000 0.000 0.301 58 W C 1.769 178.101 176.519 -0.313 0.000 1.205 58 W CA 1.406 58.634 57.345 -0.196 0.000 1.285 58 W CB -0.949 28.402 29.460 -0.183 0.000 1.133 58 W HN 0.467 nan 8.180 nan 0.000 0.521 59 N N 0.495 118.956 118.700 -0.398 0.000 2.149 59 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 59 N C 1.480 176.840 175.510 -0.250 0.000 1.019 59 N CA 2.078 54.792 53.050 -0.559 0.000 0.857 59 N CB -0.344 37.734 38.487 -0.681 0.000 0.997 59 N HN 0.014 nan 8.380 nan 0.000 0.426 60 E N -0.018 120.112 120.200 -0.117 0.000 2.333 60 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 60 E C 1.425 177.979 176.600 -0.075 0.000 1.007 60 E CA 0.510 56.875 56.400 -0.058 0.000 0.845 60 E CB -0.143 29.556 29.700 -0.002 0.000 0.766 60 E HN 0.555 nan 8.360 nan 0.000 0.507 61 L N 0.626 121.788 121.223 -0.100 0.000 2.592 61 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 61 L C 1.159 177.966 176.870 -0.105 0.000 1.127 61 L CA -0.220 54.547 54.840 -0.121 0.000 0.884 61 L CB -0.137 41.804 42.059 -0.197 0.000 1.065 61 L HN -0.094 nan 8.230 nan 0.000 0.457 62 K N 1.165 121.486 120.400 -0.131 0.000 2.530 62 K HA 0.054 4.374 4.320 -0.000 0.000 0.280 62 K C 1.151 177.697 176.600 -0.089 0.000 1.004 62 K CA 1.129 57.335 56.287 -0.136 0.000 1.071 62 K CB 0.204 32.605 32.500 -0.165 0.000 0.876 62 K HN 0.255 nan 8.250 nan 0.000 0.487 63 G N 2.536 111.290 108.800 -0.076 0.000 2.213 63 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 63 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 63 G C 0.072 174.943 174.900 -0.049 0.000 0.992 63 G CA 0.175 45.242 45.100 -0.056 0.000 0.632 63 G HN 0.666 nan 8.290 nan 0.000 0.511 64 T N 2.498 117.017 114.554 -0.059 0.000 2.851 64 T HA 0.515 4.865 4.350 -0.000 0.000 0.298 64 T C 0.949 175.614 174.700 -0.058 0.000 0.977 64 T CA 0.551 62.618 62.100 -0.055 0.000 1.126 64 T CB 1.330 70.149 68.868 -0.082 0.000 0.916 64 T HN 1.163 nan 8.240 nan 0.000 0.529 65 S N 3.554 119.226 115.700 -0.047 0.000 2.585 65 S HA 0.219 4.689 4.470 -0.000 0.000 0.273 65 S C 1.359 175.910 174.600 -0.082 0.000 1.339 65 S CA -0.805 57.361 58.200 -0.057 0.000 1.028 65 S CB 0.843 64.019 63.200 -0.041 0.000 0.906 65 S HN 0.550 nan 8.310 nan 0.000 0.528 66 K N 1.126 121.461 120.400 -0.109 0.000 2.063 66 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 66 K C 1.956 178.456 176.600 -0.166 0.000 1.048 66 K CA 1.376 57.560 56.287 -0.171 0.000 0.928 66 K CB -0.383 32.006 32.500 -0.186 0.000 0.713 66 K HN 0.673 nan 8.250 nan 0.000 0.442 67 E N 1.124 121.260 120.200 -0.107 0.000 2.051 67 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 67 E C 1.698 178.278 176.600 -0.033 0.000 0.991 67 E CA 1.145 57.501 56.400 -0.072 0.000 0.799 67 E CB -0.154 29.521 29.700 -0.042 0.000 0.748 67 E HN 0.271 nan 8.360 nan 0.000 0.449 68 D N 0.295 120.686 120.400 -0.016 0.000 2.144 68 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 68 D C 1.816 178.158 176.300 0.070 0.000 0.978 68 D CA 1.246 55.264 54.000 0.030 0.000 0.833 68 D CB -0.200 40.617 40.800 0.029 0.000 0.961 68 D HN 0.132 nan 8.370 nan 0.000 0.470 69 A N 0.774 123.605 122.820 0.020 0.000 1.877 69 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 69 A C 2.273 179.927 177.584 0.116 0.000 1.186 69 A CA 1.365 53.443 52.037 0.068 0.000 0.620 69 A CB -0.542 18.393 19.000 -0.107 0.000 0.822 69 A HN 0.146 nan 8.150 nan 0.000 0.443 70 M N -0.884 118.685 119.600 -0.051 0.000 2.086 70 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 70 M C 2.347 178.796 176.300 0.248 0.000 1.067 70 M CA 2.006 57.307 55.300 0.003 0.000 1.116 70 M CB -0.380 32.103 32.600 -0.196 0.000 1.348 70 M HN 0.434 nan 8.290 nan 0.000 0.407 71 K N 0.608 121.101 120.400 0.155 0.000 2.026 71 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 71 K C 1.964 178.680 176.600 0.194 0.000 1.048 71 K CA 1.615 57.998 56.287 0.159 0.000 0.929 71 K CB -0.091 32.471 32.500 0.103 0.000 0.713 71 K HN 0.295 nan 8.250 nan 0.000 0.439 72 A N 0.248 123.199 122.820 0.220 0.000 1.930 72 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 72 A C 2.037 179.788 177.584 0.280 0.000 1.175 72 A CA 1.305 53.480 52.037 0.231 0.000 0.627 72 A CB -0.791 18.345 19.000 0.227 0.000 0.815 72 A HN 0.565 nan 8.150 nan 0.000 0.443 73 Y N 0.465 120.893 120.300 0.213 0.000 2.114 73 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 73 Y C 2.021 178.041 175.900 0.200 0.000 1.143 73 Y CA 1.961 60.223 58.100 0.270 0.000 1.135 73 Y CB -0.252 38.468 38.460 0.433 0.000 0.980 73 Y HN 0.260 nan 8.280 nan 0.000 0.499 74 I N 0.218 121.014 120.570 0.377 0.000 2.208 74 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 74 I C 1.886 178.037 176.117 0.057 0.000 1.097 74 I CA 1.680 63.103 61.300 0.204 0.000 1.363 74 I CB -0.458 37.681 38.000 0.232 0.000 1.051 74 I HN 0.250 nan 8.210 nan 0.000 0.413 75 D N 0.672 121.111 120.400 0.065 0.000 2.144 75 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 75 D C 2.070 178.324 176.300 -0.077 0.000 0.984 75 D CA 1.127 55.127 54.000 0.001 0.000 0.834 75 D CB -0.179 40.631 40.800 0.016 0.000 0.955 75 D HN 0.130 nan 8.370 nan 0.000 0.465 76 K N 0.936 121.268 120.400 -0.113 0.000 2.057 76 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 76 K C 1.909 178.392 176.600 -0.194 0.000 1.050 76 K CA 0.638 56.781 56.287 -0.241 0.000 0.935 76 K CB -0.511 31.803 32.500 -0.309 0.000 0.715 76 K HN -0.065 nan 8.250 nan 0.000 0.439 77 V N 1.631 121.416 119.914 -0.216 0.000 2.407 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 77 V C 2.183 178.218 176.094 -0.098 0.000 1.055 77 V CA 1.913 64.098 62.300 -0.191 0.000 1.049 77 V CB -0.460 31.220 31.823 -0.238 0.000 0.662 77 V HN 0.362 nan 8.190 nan 0.000 0.455 78 E N -0.159 119.994 120.200 -0.078 0.000 2.077 78 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 78 E C 2.195 178.756 176.600 -0.065 0.000 0.989 78 E CA 1.267 57.635 56.400 -0.054 0.000 0.800 78 E CB -0.191 29.486 29.700 -0.038 0.000 0.746 78 E HN 0.735 nan 8.360 nan 0.000 0.452 79 E N 0.563 120.709 120.200 -0.090 0.000 2.077 79 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 79 E C 2.251 178.793 176.600 -0.097 0.000 0.989 79 E CA 0.694 57.030 56.400 -0.106 0.000 0.800 79 E CB 0.010 29.623 29.700 -0.145 0.000 0.746 79 E HN 0.173 nan 8.360 nan 0.000 0.452 80 L N 0.338 121.527 121.223 -0.056 0.000 2.093 80 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 80 L C 2.549 179.456 176.870 0.061 0.000 1.085 80 L CA 1.053 55.925 54.840 0.053 0.000 0.755 80 L CB -0.331 41.790 42.059 0.104 0.000 0.904 80 L HN 0.048 nan 8.230 nan 0.000 0.435 81 K N 0.591 120.997 120.400 0.010 0.000 2.063 81 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 81 K C 2.136 178.727 176.600 -0.014 0.000 1.048 81 K CA 1.488 57.782 56.287 0.013 0.000 0.928 81 K CB -0.056 32.438 32.500 -0.009 0.000 0.713 81 K HN 0.295 nan 8.250 nan 0.000 0.442 82 K N 0.796 121.165 120.400 -0.052 0.000 2.057 82 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 82 K C 2.173 178.698 176.600 -0.125 0.000 1.050 82 K CA 1.142 57.385 56.287 -0.075 0.000 0.935 82 K CB -0.041 32.411 32.500 -0.080 0.000 0.715 82 K HN 0.051 nan 8.250 nan 0.000 0.439 83 K N 0.147 120.419 120.400 -0.213 0.000 2.057 83 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 83 K C 1.306 177.596 176.600 -0.517 0.000 1.050 83 K CA 1.426 57.453 56.287 -0.434 0.000 0.935 83 K CB 0.103 32.203 32.500 -0.667 0.000 0.715 83 K HN 0.127 nan 8.250 nan 0.000 0.439 84 Y N -0.665 119.618 120.300 -0.029 0.000 2.498 84 Y HA 0.308 4.858 4.550 -0.000 0.000 0.259 84 Y C 0.736 176.626 175.900 -0.015 0.000 1.086 84 Y CA 0.224 58.311 58.100 -0.022 0.000 1.287 84 Y CB 0.922 39.369 38.460 -0.022 0.000 1.146 84 Y HN 0.240 nan 8.280 nan 0.000 0.523 85 G N 1.173 110.032 108.800 0.098 0.000 2.716 85 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 85 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 85 G C -0.840 174.104 174.900 0.073 0.000 1.337 85 G CA -0.415 44.721 45.100 0.060 0.000 0.829 85 G HN 0.145 nan 8.290 nan 0.000 0.599 86 I N 0.000 120.599 120.570 0.048 0.000 2.984 86 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 86 I CA 0.000 61.334 61.300 0.057 0.000 1.566 86 I CB 0.000 38.022 38.000 0.037 0.000 1.214 86 I HN 0.000 nan 8.210 nan 0.000 0.494