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 1i5n_1_B DATA FIRST_RESID 4 DATA SEQUENCE DISDFYQTFF DEADELLADX EQHLLDLVPX XXXAEQLNAI FRAAHSIKGG DATA SEQUENCE AGTFGFTILQ ETTHLXENLL DEARRGEXQL NTDIINLFLE TKDIXQEQLD DATA SEQUENCE AYKNSEEPDA ASFEYICNAL RQLALEAK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.341 176.300 0.068 0.000 2.045 4 D CA 0.000 54.015 54.000 0.024 0.000 0.868 4 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 5 I N 0.671 121.285 120.570 0.073 0.000 2.399 5 I HA -0.299 3.874 4.170 0.004 0.000 0.254 5 I C 1.847 177.878 176.117 -0.144 0.000 1.146 5 I CA 2.171 63.553 61.300 0.137 0.000 1.412 5 I CB 0.014 38.082 38.000 0.112 0.000 1.076 5 I HN 0.522 nan 8.210 nan 0.000 0.432 6 S N -0.272 115.139 115.700 -0.482 0.000 2.442 6 S HA -0.195 4.278 4.470 0.004 0.000 0.236 6 S C 1.489 175.712 174.600 -0.628 0.000 1.007 6 S CA 1.223 58.789 58.200 -1.058 0.000 0.965 6 S CB -0.528 62.322 63.200 -0.583 0.000 0.773 6 S HN 0.466 nan 8.310 nan 0.000 0.504 7 D N 0.798 120.979 120.400 -0.365 0.000 2.384 7 D HA 0.026 4.669 4.640 0.004 0.000 0.222 7 D C 0.540 176.464 176.300 -0.626 0.000 0.976 7 D CA 0.735 54.462 54.000 -0.455 0.000 0.915 7 D CB -0.293 40.193 40.800 -0.523 0.000 0.896 7 D HN 0.583 nan 8.370 nan 0.000 0.523 8 F N -1.585 118.218 119.950 -0.245 0.000 2.682 8 F HA 0.194 4.724 4.527 0.004 0.000 0.308 8 F C 1.739 177.343 175.800 -0.327 0.000 1.093 8 F CA -0.486 57.420 58.000 -0.157 0.000 1.244 8 F CB -0.264 38.773 39.000 0.061 0.000 1.052 8 F HN -0.005 nan 8.300 nan 0.000 0.573 9 Y N 0.099 120.112 120.300 -0.479 0.000 2.097 9 Y HA -0.342 4.211 4.550 0.004 0.000 0.282 9 Y C 2.636 178.150 175.900 -0.642 0.000 1.152 9 Y CA 0.757 58.372 58.100 -0.809 0.000 1.136 9 Y CB -0.290 37.825 38.460 -0.576 0.000 0.975 9 Y HN 0.015 nan 8.280 nan 0.000 0.498 10 Q N 0.503 120.280 119.800 -0.038 0.000 2.133 10 Q HA -0.174 4.169 4.340 0.004 0.000 0.208 10 Q C 2.001 178.058 176.000 0.096 0.000 0.991 10 Q CA 2.605 58.483 55.803 0.126 0.000 0.867 10 Q CB -0.587 28.223 28.738 0.120 0.000 0.911 10 Q HN 0.359 nan 8.270 nan 0.000 0.417 11 T N -0.159 114.436 114.554 0.068 0.000 2.746 11 T HA -0.128 4.225 4.350 0.004 0.000 0.267 11 T C 1.401 176.196 174.700 0.159 0.000 1.039 11 T CA 1.244 63.414 62.100 0.117 0.000 1.142 11 T CB -0.536 68.421 68.868 0.148 0.000 0.866 11 T HN 0.434 nan 8.240 nan 0.000 0.444 12 F N 0.926 120.867 119.950 -0.015 0.000 2.102 12 F HA -0.034 4.496 4.527 0.004 0.000 0.298 12 F C 1.841 177.701 175.800 0.099 0.000 1.105 12 F CA 1.200 59.220 58.000 0.034 0.000 1.239 12 F CB -0.407 38.592 39.000 -0.002 0.000 0.991 12 F HN 0.123 nan 8.300 nan 0.000 0.474 13 F N 0.954 120.883 119.950 -0.035 0.000 2.126 13 F HA -0.293 4.236 4.527 0.004 0.000 0.299 13 F C 2.285 177.992 175.800 -0.154 0.000 1.096 13 F CA 0.963 58.865 58.000 -0.162 0.000 1.255 13 F CB -0.460 38.531 39.000 -0.015 0.000 0.997 13 F HN 0.042 nan 8.300 nan 0.000 0.479 14 D N 0.141 120.618 120.400 0.127 0.000 2.097 14 D HA -0.194 4.448 4.640 0.004 0.000 0.197 14 D C 2.011 178.318 176.300 0.012 0.000 0.984 14 D CA 1.126 55.165 54.000 0.064 0.000 0.826 14 D CB -0.656 40.188 40.800 0.074 0.000 0.973 14 D HN 0.372 nan 8.370 nan 0.000 0.460 15 E N 0.793 120.994 120.200 0.001 0.000 2.051 15 E HA -0.175 4.178 4.350 0.004 0.000 0.192 15 E C 2.013 178.572 176.600 -0.070 0.000 0.991 15 E CA 1.079 57.478 56.400 -0.001 0.000 0.799 15 E CB 0.018 29.758 29.700 0.066 0.000 0.748 15 E HN 0.142 nan 8.360 nan 0.000 0.449 16 A N 1.364 124.040 122.820 -0.241 0.000 1.902 16 A HA -0.208 4.114 4.320 0.004 0.000 0.217 16 A C 1.870 179.392 177.584 -0.104 0.000 1.181 16 A CA 1.774 53.659 52.037 -0.254 0.000 0.623 16 A CB -0.484 18.180 19.000 -0.561 0.000 0.818 16 A HN 0.275 nan 8.150 nan 0.000 0.443 17 D N -0.271 120.083 120.400 -0.077 0.000 2.123 17 D HA -0.137 4.505 4.640 0.004 0.000 0.196 17 D C 1.930 178.218 176.300 -0.020 0.000 0.992 17 D CA 1.233 55.209 54.000 -0.039 0.000 0.833 17 D CB -0.212 40.572 40.800 -0.027 0.000 0.954 17 D HN 0.447 nan 8.370 nan 0.000 0.455 18 E N 0.537 120.730 120.200 -0.012 0.000 2.051 18 E HA -0.109 4.243 4.350 0.004 0.000 0.192 18 E C 2.577 179.184 176.600 0.012 0.000 0.991 18 E CA 0.335 56.737 56.400 0.004 0.000 0.799 18 E CB -0.304 29.405 29.700 0.015 0.000 0.748 18 E HN 0.356 nan 8.360 nan 0.000 0.449 19 L N 0.549 121.781 121.223 0.016 0.000 2.046 19 L HA -0.192 4.150 4.340 0.004 0.000 0.208 19 L C 2.681 179.571 176.870 0.033 0.000 1.077 19 L CA 0.862 55.725 54.840 0.038 0.000 0.747 19 L CB -0.501 41.586 42.059 0.047 0.000 0.896 19 L HN 0.116 nan 8.230 nan 0.000 0.432 20 L N -0.392 120.840 121.223 0.016 0.000 2.017 20 L HA -0.218 4.125 4.340 0.004 0.000 0.208 20 L C 2.927 179.803 176.870 0.011 0.000 1.073 20 L CA 1.241 56.091 54.840 0.016 0.000 0.745 20 L CB -0.759 41.304 42.059 0.006 0.000 0.894 20 L HN 0.254 nan 8.230 nan 0.000 0.432 21 A N -0.412 122.409 122.820 0.002 0.000 1.883 21 A HA -0.234 4.089 4.320 0.004 0.000 0.217 21 A C 1.229 178.805 177.584 -0.014 0.000 1.186 21 A CA 1.504 53.536 52.037 -0.008 0.000 0.624 21 A CB -0.651 18.342 19.000 -0.012 0.000 0.822 21 A HN 0.450 nan 8.150 nan 0.000 0.444 25 Q N 0.616 120.395 119.800 -0.035 0.000 2.096 25 Q HA -0.143 4.200 4.340 0.004 0.000 0.204 25 Q C 1.781 177.748 176.000 -0.055 0.000 0.982 25 Q CA 2.135 57.893 55.803 -0.075 0.000 0.850 25 Q CB -0.270 28.376 28.738 -0.154 0.000 0.901 25 Q HN 0.392 nan 8.270 nan 0.000 0.422 26 H N -0.497 118.572 119.070 -0.002 0.000 2.421 26 H HA -0.052 4.506 4.556 0.003 0.000 0.298 26 H C 1.916 177.239 175.328 -0.008 0.000 1.087 26 H CA 1.412 57.456 56.048 -0.007 0.000 1.330 26 H CB -0.027 29.726 29.762 -0.017 0.000 1.388 26 H HN 0.280 nan 8.280 nan 0.000 0.526 27 L N -0.020 121.270 121.223 0.110 0.000 2.072 27 L HA -0.133 4.210 4.340 0.004 0.000 0.205 27 L C 2.507 179.420 176.870 0.072 0.000 1.079 27 L CA 0.568 55.453 54.840 0.075 0.000 0.752 27 L CB -0.316 41.784 42.059 0.068 0.000 0.906 27 L HN 0.180 nan 8.230 nan 0.000 0.436 28 L N -0.477 120.778 121.223 0.054 0.000 2.191 28 L HA -0.200 4.143 4.340 0.004 0.000 0.212 28 L C 1.586 178.481 176.870 0.041 0.000 1.103 28 L CA 0.921 55.784 54.840 0.039 0.000 0.769 28 L CB -0.456 41.614 42.059 0.019 0.000 0.908 28 L HN 0.317 nan 8.230 nan 0.000 0.438 29 D N -0.176 120.255 120.400 0.053 0.000 2.340 29 D HA 0.119 4.762 4.640 0.004 0.000 0.220 29 D C 0.912 177.251 176.300 0.064 0.000 1.039 29 D CA 0.193 54.227 54.000 0.057 0.000 0.866 29 D CB 0.256 41.096 40.800 0.068 0.000 0.913 29 D HN 0.216 nan 8.370 nan 0.000 0.523 30 L N 0.867 122.131 121.223 0.068 0.000 2.483 30 L HA 0.050 4.393 4.340 0.004 0.000 0.276 30 L C 0.151 177.052 176.870 0.052 0.000 1.213 30 L CA 0.046 54.924 54.840 0.062 0.000 0.843 30 L CB 0.976 43.076 42.059 0.070 0.000 1.107 30 L HN -0.266 nan 8.230 nan 0.000 0.487 31 V N 3.821 123.763 119.914 0.046 0.000 2.376 31 V HA 0.276 4.398 4.120 0.004 0.000 0.287 31 V C -1.684 174.433 176.094 0.038 0.000 1.015 31 V CA -1.432 60.890 62.300 0.038 0.000 0.834 31 V CB 1.259 33.101 31.823 0.032 0.000 1.001 31 V HN 0.713 nan 8.190 nan 0.000 0.428 38 E N 1.124 121.334 120.200 0.017 0.000 2.265 38 E HA -0.256 4.096 4.350 0.004 0.000 0.196 38 E C 1.949 178.546 176.600 -0.005 0.000 0.996 38 E CA 1.419 57.823 56.400 0.006 0.000 0.832 38 E CB -0.228 29.473 29.700 0.002 0.000 0.756 38 E HN 0.866 nan 8.360 nan 0.000 0.491 39 Q N 0.502 120.304 119.800 0.003 0.000 2.291 39 Q HA -0.134 4.209 4.340 0.004 0.000 0.206 39 Q C 1.880 177.853 176.000 -0.045 0.000 0.976 39 Q CA 1.073 56.868 55.803 -0.014 0.000 0.875 39 Q CB -0.200 28.547 28.738 0.015 0.000 0.927 39 Q HN 0.320 nan 8.270 nan 0.000 0.450 40 L N 0.341 121.566 121.223 0.004 0.000 2.446 40 L HA 0.044 4.387 4.340 0.004 0.000 0.219 40 L C 1.685 178.603 176.870 0.079 0.000 1.116 40 L CA 0.296 55.144 54.840 0.014 0.000 0.844 40 L CB -0.399 41.738 42.059 0.131 0.000 0.970 40 L HN 0.331 nan 8.230 nan 0.000 0.457 41 N N 0.953 119.695 118.700 0.070 0.000 2.021 41 N HA -0.269 4.473 4.740 0.004 0.000 0.198 41 N C 1.988 177.505 175.510 0.012 0.000 1.041 41 N CA 1.453 54.545 53.050 0.071 0.000 0.862 41 N CB -0.202 38.285 38.487 0.000 0.000 1.048 41 N HN 0.331 nan 8.380 nan 0.000 0.427 42 A N 1.271 123.995 122.820 -0.161 0.000 1.940 42 A HA -0.154 4.169 4.320 0.004 0.000 0.219 42 A C 2.169 179.692 177.584 -0.102 0.000 1.176 42 A CA 1.243 53.154 52.037 -0.210 0.000 0.631 42 A CB -0.724 17.841 19.000 -0.725 0.000 0.814 42 A HN 0.244 nan 8.150 nan 0.000 0.446 43 I N -2.185 118.291 120.570 -0.157 0.000 2.252 43 I HA -0.223 3.949 4.170 0.004 0.000 0.245 43 I C 2.276 178.318 176.117 -0.125 0.000 1.102 43 I CA 1.255 62.463 61.300 -0.153 0.000 1.385 43 I CB -0.371 37.456 38.000 -0.289 0.000 1.064 43 I HN 0.285 nan 8.210 nan 0.000 0.414 44 F N 0.912 120.815 119.950 -0.079 0.000 2.102 44 F HA -0.190 4.339 4.527 0.003 0.000 0.298 44 F C 2.753 178.567 175.800 0.023 0.000 1.105 44 F CA 1.536 59.513 58.000 -0.038 0.000 1.239 44 F CB -0.590 38.378 39.000 -0.053 0.000 0.991 44 F HN -0.113 nan 8.300 nan 0.000 0.474 45 R N 0.159 120.792 120.500 0.220 0.000 2.094 45 R HA -0.230 4.113 4.340 0.004 0.000 0.239 45 R C 2.350 178.757 176.300 0.179 0.000 1.137 45 R CA 1.618 57.820 56.100 0.171 0.000 0.943 45 R CB -0.618 29.745 30.300 0.104 0.000 0.850 45 R HN 0.287 nan 8.270 nan 0.000 0.433 46 A N 0.459 123.354 122.820 0.124 0.000 1.877 46 A HA -0.133 4.190 4.320 0.004 0.000 0.216 46 A C 2.358 180.015 177.584 0.121 0.000 1.186 46 A CA 1.810 53.913 52.037 0.110 0.000 0.620 46 A CB -0.919 18.128 19.000 0.079 0.000 0.822 46 A HN 0.550 nan 8.150 nan 0.000 0.443 47 A N -0.872 122.011 122.820 0.105 0.000 1.883 47 A HA -0.224 4.099 4.320 0.004 0.000 0.217 47 A C 2.037 179.729 177.584 0.180 0.000 1.186 47 A CA 2.314 54.420 52.037 0.115 0.000 0.624 47 A CB -1.009 18.026 19.000 0.059 0.000 0.822 47 A HN 0.783 nan 8.150 nan 0.000 0.444 48 H N 0.468 119.617 119.070 0.131 0.000 2.289 48 H HA -0.111 4.448 4.556 0.005 0.000 0.296 48 H C 2.278 177.675 175.328 0.115 0.000 1.091 48 H CA 2.260 58.381 56.048 0.123 0.000 1.274 48 H CB -0.269 29.558 29.762 0.108 0.000 1.364 48 H HN 0.403 nan 8.280 nan 0.000 0.490 49 S N -0.173 115.569 115.700 0.071 0.000 2.368 49 S HA -0.116 4.356 4.470 0.004 0.000 0.225 49 S C 2.395 177.076 174.600 0.135 0.000 1.030 49 S CA 1.354 59.580 58.200 0.043 0.000 0.999 49 S CB -0.253 63.026 63.200 0.131 0.000 0.844 49 S HN 0.395 nan 8.310 nan 0.000 0.459 50 I N 1.335 122.018 120.570 0.188 0.000 2.179 50 I HA -0.203 3.969 4.170 0.004 0.000 0.242 50 I C 2.591 178.878 176.117 0.284 0.000 1.088 50 I CA 1.217 62.706 61.300 0.315 0.000 1.357 50 I CB -0.234 37.900 38.000 0.223 0.000 1.051 50 I HN 0.230 nan 8.210 nan 0.000 0.409 51 K N 0.911 121.396 120.400 0.141 0.000 2.057 51 K HA -0.145 4.178 4.320 0.004 0.000 0.207 51 K C 2.117 178.691 176.600 -0.044 0.000 1.049 51 K CA 1.475 57.811 56.287 0.082 0.000 0.931 51 K CB -0.335 32.219 32.500 0.089 0.000 0.714 51 K HN 0.395 nan 8.250 nan 0.000 0.440 52 G N 0.149 108.863 108.800 -0.142 0.000 2.459 52 G HA2 -0.241 3.722 3.960 0.004 0.000 0.217 52 G HA3 -0.241 3.722 3.960 0.004 0.000 0.217 52 G C 1.528 176.250 174.900 -0.297 0.000 1.183 52 G CA 1.004 45.960 45.100 -0.240 0.000 0.776 52 G HN 0.479 nan 8.290 nan 0.000 0.552 53 G N 0.967 109.605 108.800 -0.270 0.000 2.422 53 G HA2 0.061 4.024 3.960 0.004 0.000 0.218 53 G HA3 0.061 4.024 3.960 0.004 0.000 0.218 53 G C 2.039 176.406 174.900 -0.888 0.000 1.146 53 G CA 1.521 46.190 45.100 -0.718 0.000 0.769 53 G HN 0.679 nan 8.290 nan 0.000 0.547 54 A N 0.844 123.423 122.820 -0.400 0.000 1.933 54 A HA 0.157 4.479 4.320 0.004 0.000 0.218 54 A C 2.680 180.078 177.584 -0.311 0.000 1.175 54 A CA 2.076 54.011 52.037 -0.170 0.000 0.628 54 A CB -0.949 18.151 19.000 0.167 0.000 0.814 54 A HN 0.497 nan 8.150 nan 0.000 0.444 55 G N -1.306 107.323 108.800 -0.285 0.000 2.408 55 G HA2 -0.094 3.868 3.960 0.004 0.000 0.217 55 G HA3 -0.094 3.868 3.960 0.004 0.000 0.217 55 G C 1.545 176.191 174.900 -0.423 0.000 1.150 55 G CA 1.543 46.476 45.100 -0.278 0.000 0.776 55 G HN 0.423 nan 8.290 nan 0.000 0.542 56 T N 0.895 115.075 114.554 -0.623 0.000 2.746 56 T HA -0.069 4.284 4.350 0.004 0.000 0.267 56 T C 1.663 175.787 174.700 -0.959 0.000 1.039 56 T CA 0.904 62.496 62.100 -0.847 0.000 1.142 56 T CB -0.307 67.834 68.868 -1.211 0.000 0.866 56 T HN 0.330 nan 8.240 nan 0.000 0.444 57 F N 0.487 120.024 119.950 -0.689 0.000 2.693 57 F HA 0.395 4.925 4.527 0.004 0.000 0.303 57 F C 1.722 176.990 175.800 -0.888 0.000 1.097 57 F CA -0.346 57.137 58.000 -0.862 0.000 1.330 57 F CB -0.009 38.144 39.000 -1.412 0.000 1.067 57 F HN 0.242 nan 8.300 nan 0.000 0.565 58 G N 0.822 109.336 108.800 -0.476 0.000 2.221 58 G HA2 -0.336 3.626 3.960 0.004 0.000 0.265 58 G HA3 -0.336 3.626 3.960 0.004 0.000 0.265 58 G C 0.133 174.958 174.900 -0.124 0.000 1.041 58 G CA -0.398 44.554 45.100 -0.247 0.000 0.807 58 G HN 0.476 nan 8.290 nan 0.000 0.502 59 F N 1.780 121.601 119.950 -0.215 0.000 2.640 59 F HA 0.159 4.688 4.527 0.004 0.000 0.354 59 F C 2.196 177.974 175.800 -0.036 0.000 1.213 59 F CA -0.222 57.599 58.000 -0.299 0.000 1.314 59 F CB -0.013 38.624 39.000 -0.606 0.000 1.679 59 F HN 0.130 nan 8.300 nan 0.000 0.622 60 T N 0.941 115.588 114.554 0.155 0.000 2.592 60 T HA -0.311 4.041 4.350 0.004 0.000 0.267 60 T C 2.083 176.807 174.700 0.040 0.000 1.060 60 T CA 1.717 63.866 62.100 0.081 0.000 1.167 60 T CB -0.182 68.715 68.868 0.048 0.000 0.863 60 T HN 0.443 nan 8.240 nan 0.000 0.431 61 I N 0.402 120.931 120.570 -0.068 0.000 2.163 61 I HA -0.166 4.006 4.170 0.004 0.000 0.243 61 I C 2.371 178.458 176.117 -0.049 0.000 1.085 61 I CA 1.043 62.081 61.300 -0.437 0.000 1.347 61 I CB -0.367 37.279 38.000 -0.591 0.000 1.044 61 I HN 0.158 nan 8.210 nan 0.000 0.408 62 L N 0.471 121.822 121.223 0.212 0.000 2.093 62 L HA -0.228 4.115 4.340 0.004 0.000 0.208 62 L C 2.485 179.512 176.870 0.261 0.000 1.085 62 L CA 1.776 56.791 54.840 0.291 0.000 0.755 62 L CB -0.845 41.493 42.059 0.465 0.000 0.904 62 L HN 0.278 nan 8.230 nan 0.000 0.435 63 Q N -0.542 119.394 119.800 0.226 0.000 2.050 63 Q HA -0.299 4.044 4.340 0.004 0.000 0.202 63 Q C 2.143 178.276 176.000 0.221 0.000 0.980 63 Q CA 2.114 58.025 55.803 0.180 0.000 0.840 63 Q CB -0.116 28.680 28.738 0.097 0.000 0.898 63 Q HN 0.683 nan 8.270 nan 0.000 0.424 64 E N -0.412 119.941 120.200 0.255 0.000 2.106 64 E HA -0.125 4.228 4.350 0.004 0.000 0.192 64 E C 1.751 178.582 176.600 0.384 0.000 0.984 64 E CA 1.985 58.596 56.400 0.351 0.000 0.806 64 E CB -0.243 29.724 29.700 0.445 0.000 0.750 64 E HN 0.349 nan 8.360 nan 0.000 0.458 65 T N -0.274 114.528 114.554 0.414 0.000 2.708 65 T HA -0.138 4.214 4.350 0.004 0.000 0.266 65 T C 1.826 176.658 174.700 0.220 0.000 1.037 65 T CA 1.843 64.142 62.100 0.332 0.000 1.146 65 T CB -0.663 68.413 68.868 0.347 0.000 0.865 65 T HN 0.256 nan 8.240 nan 0.000 0.435 66 T N 0.765 115.453 114.554 0.223 0.000 2.788 66 T HA -0.138 4.215 4.350 0.004 0.000 0.268 66 T C 1.805 176.611 174.700 0.178 0.000 1.044 66 T CA 1.625 63.832 62.100 0.179 0.000 1.139 66 T CB -0.421 68.559 68.868 0.187 0.000 0.867 66 T HN 0.615 nan 8.240 nan 0.000 0.454 67 H N 1.130 120.278 119.070 0.130 0.000 2.353 67 H HA 0.102 4.660 4.556 0.004 0.000 0.300 67 H C 0.861 176.254 175.328 0.109 0.000 1.090 67 H CA 0.959 57.078 56.048 0.117 0.000 1.327 67 H CB -0.686 29.141 29.762 0.109 0.000 1.383 67 H HN 0.241 nan 8.280 nan 0.000 0.508 71 N N 1.269 119.971 118.700 0.003 0.000 2.069 71 N HA -0.156 4.586 4.740 0.004 0.000 0.191 71 N C 1.893 177.448 175.510 0.074 0.000 1.031 71 N CA 1.203 54.258 53.050 0.008 0.000 0.852 71 N CB 0.080 38.496 38.487 -0.118 0.000 1.018 71 N HN -0.030 nan 8.380 nan 0.000 0.423 72 L N 1.521 122.797 121.223 0.088 0.000 2.056 72 L HA -0.058 4.285 4.340 0.004 0.000 0.207 72 L C 1.937 178.951 176.870 0.240 0.000 1.078 72 L CA 1.268 56.201 54.840 0.155 0.000 0.749 72 L CB -0.501 41.674 42.059 0.193 0.000 0.901 72 L HN 0.186 nan 8.230 nan 0.000 0.433 73 L N -0.588 120.741 121.223 0.177 0.000 2.042 73 L HA -0.258 4.085 4.340 0.004 0.000 0.210 73 L C 2.236 179.285 176.870 0.298 0.000 1.076 73 L CA 1.717 56.552 54.840 -0.008 0.000 0.749 73 L CB -0.606 41.014 42.059 -0.732 0.000 0.893 73 L HN 0.354 nan 8.230 nan 0.000 0.432 74 D N -0.535 120.115 120.400 0.416 0.000 2.178 74 D HA -0.192 4.450 4.640 0.004 0.000 0.201 74 D C 2.108 178.526 176.300 0.197 0.000 0.980 74 D CA 0.811 55.032 54.000 0.368 0.000 0.842 74 D CB 0.185 41.114 40.800 0.215 0.000 0.948 74 D HN 0.149 nan 8.370 nan 0.000 0.472 75 E N -0.016 120.278 120.200 0.157 0.000 2.110 75 E HA -0.140 4.213 4.350 0.004 0.000 0.193 75 E C 2.027 178.692 176.600 0.108 0.000 0.988 75 E CA 1.020 57.483 56.400 0.104 0.000 0.804 75 E CB -0.400 29.348 29.700 0.080 0.000 0.745 75 E HN 0.389 nan 8.360 nan 0.000 0.458 76 A N 1.164 124.073 122.820 0.148 0.000 1.897 76 A HA -0.142 4.181 4.320 0.004 0.000 0.215 76 A C 2.222 179.886 177.584 0.133 0.000 1.181 76 A CA 1.479 53.598 52.037 0.136 0.000 0.620 76 A CB -0.416 18.686 19.000 0.169 0.000 0.821 76 A HN 0.142 nan 8.150 nan 0.000 0.443 77 R N -0.256 120.356 120.500 0.188 0.000 2.081 77 R HA -0.076 4.267 4.340 0.004 0.000 0.235 77 R C 1.965 178.308 176.300 0.071 0.000 1.131 77 R CA 1.523 57.716 56.100 0.156 0.000 0.960 77 R CB -0.210 30.211 30.300 0.201 0.000 0.856 77 R HN 0.445 nan 8.270 nan 0.000 0.436 78 R N -0.751 119.786 120.500 0.062 0.000 2.323 78 R HA 0.055 4.397 4.340 0.004 0.000 0.198 78 R C 0.981 177.300 176.300 0.032 0.000 0.988 78 R CA 0.588 56.707 56.100 0.031 0.000 1.041 78 R CB 0.221 30.537 30.300 0.027 0.000 0.926 78 R HN 0.579 nan 8.270 nan 0.000 0.476 79 G N 1.114 109.941 108.800 0.045 0.000 2.168 79 G HA2 -0.325 3.637 3.960 0.004 0.000 0.263 79 G HA3 -0.325 3.637 3.960 0.004 0.000 0.263 79 G C -0.042 174.877 174.900 0.032 0.000 0.977 79 G CA 0.401 45.523 45.100 0.037 0.000 0.659 79 G HN 0.423 nan 8.290 nan 0.000 0.533 83 L N 3.726 124.970 121.223 0.036 0.000 2.380 83 L HA 0.575 4.918 4.340 0.004 0.000 0.273 83 L C -0.031 176.850 176.870 0.018 0.000 1.138 83 L CA -0.196 54.668 54.840 0.039 0.000 0.832 83 L CB 0.503 42.605 42.059 0.071 0.000 1.124 83 L HN 0.877 nan 8.230 nan 0.000 0.454 84 N N -1.521 117.179 118.700 -0.001 0.000 2.494 84 N HA 0.220 4.963 4.740 0.004 0.000 0.270 84 N C 0.399 175.902 175.510 -0.012 0.000 1.285 84 N CA -0.309 52.737 53.050 -0.006 0.000 0.812 84 N CB 0.956 39.433 38.487 -0.017 0.000 1.557 84 N HN 0.461 nan 8.380 nan 0.000 0.487 85 T N -3.254 111.297 114.554 -0.005 0.000 2.778 85 T HA -0.222 4.130 4.350 0.004 0.000 0.269 85 T C 0.743 175.430 174.700 -0.021 0.000 1.050 85 T CA 1.629 63.727 62.100 -0.003 0.000 1.137 85 T CB -0.538 68.331 68.868 0.002 0.000 0.860 85 T HN 0.520 nan 8.240 nan 0.000 0.468 86 D N 1.203 121.581 120.400 -0.037 0.000 2.144 86 D HA 0.045 4.688 4.640 0.004 0.000 0.200 86 D C 2.156 178.390 176.300 -0.111 0.000 0.978 86 D CA 0.982 54.948 54.000 -0.056 0.000 0.833 86 D CB -0.183 40.585 40.800 -0.052 0.000 0.961 86 D HN 0.461 nan 8.370 nan 0.000 0.470 87 I N 0.903 121.384 120.570 -0.149 0.000 2.252 87 I HA -0.192 3.981 4.170 0.004 0.000 0.245 87 I C 2.427 178.321 176.117 -0.371 0.000 1.102 87 I CA 0.629 61.739 61.300 -0.316 0.000 1.385 87 I CB -0.080 37.742 38.000 -0.297 0.000 1.064 87 I HN -0.071 nan 8.210 nan 0.000 0.414 88 I N 0.869 121.374 120.570 -0.107 0.000 2.361 88 I HA -0.272 3.901 4.170 0.004 0.000 0.251 88 I C 2.067 178.216 176.117 0.053 0.000 1.133 88 I CA 1.112 62.453 61.300 0.069 0.000 1.413 88 I CB -0.489 37.569 38.000 0.097 0.000 1.073 88 I HN 0.315 nan 8.210 nan 0.000 0.424 89 N N 0.695 119.390 118.700 -0.009 0.000 2.270 89 N HA -0.132 4.610 4.740 0.004 0.000 0.181 89 N C 1.811 177.323 175.510 0.004 0.000 1.016 89 N CA 0.976 54.032 53.050 0.010 0.000 0.870 89 N CB -0.242 38.245 38.487 -0.000 0.000 0.979 89 N HN 0.223 nan 8.380 nan 0.000 0.431 90 L N 0.335 121.510 121.223 -0.080 0.000 2.027 90 L HA 0.022 4.364 4.340 0.004 0.000 0.206 90 L C 1.922 178.799 176.870 0.011 0.000 1.074 90 L CA 1.384 56.170 54.840 -0.090 0.000 0.745 90 L CB -0.833 41.081 42.059 -0.242 0.000 0.898 90 L HN 0.053 nan 8.230 nan 0.000 0.433 91 F N -0.993 118.950 119.950 -0.013 0.000 2.126 91 F HA -0.288 4.242 4.527 0.005 0.000 0.299 91 F C 2.290 178.089 175.800 -0.002 0.000 1.096 91 F CA 0.903 58.891 58.000 -0.020 0.000 1.255 91 F CB -0.251 38.728 39.000 -0.035 0.000 0.997 91 F HN 0.082 nan 8.300 nan 0.000 0.479 92 L N -0.156 121.187 121.223 0.200 0.000 2.141 92 L HA -0.205 4.137 4.340 0.004 0.000 0.209 92 L C 2.405 179.334 176.870 0.098 0.000 1.094 92 L CA 1.264 56.175 54.840 0.119 0.000 0.763 92 L CB -0.498 41.612 42.059 0.085 0.000 0.908 92 L HN 0.183 nan 8.230 nan 0.000 0.437 93 E N -0.415 119.845 120.200 0.100 0.000 2.106 93 E HA -0.187 4.165 4.350 0.004 0.000 0.192 93 E C 1.946 178.616 176.600 0.115 0.000 0.984 93 E CA 1.565 58.027 56.400 0.102 0.000 0.806 93 E CB 0.158 29.932 29.700 0.123 0.000 0.750 93 E HN 0.362 nan 8.360 nan 0.000 0.458 94 T N 1.389 116.019 114.554 0.127 0.000 2.746 94 T HA -0.168 4.184 4.350 0.004 0.000 0.267 94 T C 1.747 176.511 174.700 0.107 0.000 1.039 94 T CA 1.285 63.460 62.100 0.126 0.000 1.142 94 T CB -0.139 68.824 68.868 0.158 0.000 0.866 94 T HN 0.072 nan 8.240 nan 0.000 0.444 95 K N 1.290 121.747 120.400 0.095 0.000 2.057 95 K HA -0.164 4.159 4.320 0.004 0.000 0.207 95 K C 1.611 178.245 176.600 0.056 0.000 1.049 95 K CA 1.606 57.933 56.287 0.067 0.000 0.931 95 K CB -0.460 32.072 32.500 0.053 0.000 0.714 95 K HN 0.233 nan 8.250 nan 0.000 0.440 96 D N 1.071 121.505 120.400 0.057 0.000 2.097 96 D HA -0.068 4.575 4.640 0.004 0.000 0.195 96 D C 1.399 177.724 176.300 0.042 0.000 0.989 96 D CA 0.661 54.686 54.000 0.041 0.000 0.827 96 D CB -0.128 40.696 40.800 0.040 0.000 0.966 96 D HN 0.235 nan 8.370 nan 0.000 0.456 100 E N 0.701 120.874 120.200 -0.045 0.000 2.110 100 E HA -0.194 4.159 4.350 0.004 0.000 0.193 100 E C 1.621 178.136 176.600 -0.143 0.000 0.988 100 E CA 1.448 57.800 56.400 -0.080 0.000 0.804 100 E CB 0.079 29.749 29.700 -0.051 0.000 0.745 100 E HN 0.420 nan 8.360 nan 0.000 0.458 101 Q N 0.398 120.120 119.800 -0.130 0.000 2.020 101 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 101 Q C 2.330 178.124 176.000 -0.343 0.000 0.982 101 Q CA 1.051 56.696 55.803 -0.264 0.000 0.838 101 Q CB -0.169 28.498 28.738 -0.118 0.000 0.899 101 Q HN 0.173 nan 8.270 nan 0.000 0.423 102 L N 1.360 122.529 121.223 -0.090 0.000 2.013 102 L HA -0.246 4.097 4.340 0.004 0.000 0.212 102 L C 1.484 178.221 176.870 -0.222 0.000 1.073 102 L CA 1.963 56.797 54.840 -0.010 0.000 0.753 102 L CB -0.451 41.611 42.059 0.005 0.000 0.890 102 L HN 0.172 nan 8.230 nan 0.000 0.432 103 D N -0.344 119.919 120.400 -0.228 0.000 2.144 103 D HA -0.171 4.471 4.640 0.004 0.000 0.199 103 D C 2.219 178.344 176.300 -0.292 0.000 0.984 103 D CA 1.437 55.280 54.000 -0.261 0.000 0.834 103 D CB -0.301 40.392 40.800 -0.178 0.000 0.955 103 D HN 0.506 nan 8.370 nan 0.000 0.465 104 A N 0.333 122.960 122.820 -0.321 0.000 1.865 104 A HA -0.234 4.089 4.320 0.004 0.000 0.217 104 A C 2.137 179.533 177.584 -0.314 0.000 1.191 104 A CA 1.334 53.172 52.037 -0.331 0.000 0.623 104 A CB -1.343 17.394 19.000 -0.440 0.000 0.826 104 A HN 0.349 nan 8.150 nan 0.000 0.444 105 Y N -0.084 120.015 120.300 -0.336 0.000 2.256 105 Y HA -0.228 4.325 4.550 0.004 0.000 0.288 105 Y C 2.408 178.043 175.900 -0.442 0.000 1.155 105 Y CA 1.496 59.357 58.100 -0.400 0.000 1.203 105 Y CB -0.168 37.904 38.460 -0.646 0.000 0.980 105 Y HN 0.255 nan 8.280 nan 0.000 0.530 106 K N -0.101 119.931 120.400 -0.614 0.000 2.283 106 K HA -0.088 4.235 4.320 0.004 0.000 0.202 106 K C 0.853 177.305 176.600 -0.245 0.000 1.048 106 K CA 0.987 56.818 56.287 -0.759 0.000 0.948 106 K CB 0.001 32.029 32.500 -0.787 0.000 0.742 106 K HN 0.255 nan 8.250 nan 0.000 0.458 107 N N -0.137 118.463 118.700 -0.166 0.000 2.235 107 N HA 0.058 4.800 4.740 0.004 0.000 0.209 107 N C -0.584 174.921 175.510 -0.010 0.000 1.122 107 N CA 0.185 53.191 53.050 -0.074 0.000 0.845 107 N CB 1.124 39.559 38.487 -0.088 0.000 1.004 107 N HN -0.139 nan 8.380 nan 0.000 0.499 108 S N 0.317 116.038 115.700 0.036 0.000 3.561 108 S HA -0.177 4.296 4.470 0.004 0.000 0.318 108 S C 0.083 174.713 174.600 0.050 0.000 1.181 108 S CA 0.871 59.130 58.200 0.098 0.000 0.916 108 S CB -1.193 62.073 63.200 0.109 0.000 0.966 108 S HN 0.516 nan 8.310 nan 0.000 0.550 109 E N 0.210 120.403 120.200 -0.012 0.000 2.239 109 E HA 0.544 4.896 4.350 0.004 0.000 0.261 109 E C -0.045 176.504 176.600 -0.085 0.000 1.016 109 E CA -0.840 55.532 56.400 -0.046 0.000 0.882 109 E CB 0.746 30.396 29.700 -0.083 0.000 1.190 109 E HN 0.165 nan 8.360 nan 0.000 0.415 110 E N 2.200 122.348 120.200 -0.086 0.000 2.249 110 E HA 0.207 4.559 4.350 0.004 0.000 0.280 110 E C -2.215 174.262 176.600 -0.205 0.000 1.016 110 E CA -1.937 54.393 56.400 -0.118 0.000 0.830 110 E CB 0.719 30.391 29.700 -0.046 0.000 1.081 110 E HN 0.167 nan 8.360 nan 0.000 0.395 111 P HA 0.033 nan 4.420 nan 0.000 0.271 111 P C -0.701 176.507 177.300 -0.154 0.000 1.244 111 P CA -0.252 62.656 63.100 -0.320 0.000 0.793 111 P CB 0.537 31.960 31.700 -0.463 0.000 0.984 112 D N -0.777 119.567 120.400 -0.093 0.000 2.339 112 D HA 0.302 4.944 4.640 0.004 0.000 0.256 112 D C 1.271 177.609 176.300 0.063 0.000 1.214 112 D CA -0.150 53.842 54.000 -0.014 0.000 0.877 112 D CB 0.568 41.368 40.800 0.000 0.000 1.111 112 D HN 0.305 nan 8.370 nan 0.000 0.478 113 A N 3.989 126.857 122.820 0.080 0.000 1.930 113 A HA -0.027 4.296 4.320 0.004 0.000 0.217 113 A C 2.140 179.847 177.584 0.205 0.000 1.175 113 A CA 1.587 53.731 52.037 0.178 0.000 0.627 113 A CB -0.750 18.329 19.000 0.132 0.000 0.815 113 A HN 0.668 nan 8.150 nan 0.000 0.443 114 A N -0.304 122.591 122.820 0.125 0.000 1.877 114 A HA -0.094 4.228 4.320 0.004 0.000 0.216 114 A C 2.446 180.119 177.584 0.149 0.000 1.186 114 A CA 2.167 54.268 52.037 0.108 0.000 0.620 114 A CB -0.906 18.128 19.000 0.055 0.000 0.822 114 A HN 0.467 nan 8.150 nan 0.000 0.443 115 S N -0.991 114.800 115.700 0.152 0.000 2.383 115 S HA -0.105 4.367 4.470 0.004 0.000 0.227 115 S C 1.657 176.421 174.600 0.273 0.000 1.026 115 S CA 1.331 59.653 58.200 0.204 0.000 0.981 115 S CB -0.513 62.772 63.200 0.142 0.000 0.818 115 S HN 0.621 nan 8.310 nan 0.000 0.472 116 F N 2.718 122.720 119.950 0.088 0.000 2.069 116 F HA -0.112 4.418 4.527 0.004 0.000 0.298 116 F C 2.188 178.029 175.800 0.069 0.000 1.113 116 F CA 1.581 59.624 58.000 0.072 0.000 1.214 116 F CB -0.663 38.370 39.000 0.055 0.000 0.978 116 F HN 0.173 nan 8.300 nan 0.000 0.474 117 E N -1.090 119.047 120.200 -0.105 0.000 2.110 117 E HA -0.287 4.066 4.350 0.004 0.000 0.193 117 E C 2.130 178.650 176.600 -0.135 0.000 0.988 117 E CA 1.599 57.855 56.400 -0.238 0.000 0.804 117 E CB -0.731 28.937 29.700 -0.054 0.000 0.745 117 E HN 0.687 nan 8.360 nan 0.000 0.458 118 Y N 1.203 121.453 120.300 -0.084 0.000 2.145 118 Y HA -0.253 4.300 4.550 0.004 0.000 0.286 118 Y C 2.264 178.125 175.900 -0.066 0.000 1.145 118 Y CA 1.371 59.437 58.100 -0.057 0.000 1.148 118 Y CB -0.174 38.273 38.460 -0.022 0.000 0.981 118 Y HN -0.030 nan 8.280 nan 0.000 0.507 119 I N 0.026 120.366 120.570 -0.384 0.000 2.315 119 I HA -0.252 3.920 4.170 0.004 0.000 0.248 119 I C 2.281 178.207 176.117 -0.317 0.000 1.117 119 I CA 1.180 62.226 61.300 -0.424 0.000 1.404 119 I CB -0.844 37.115 38.000 -0.067 0.000 1.071 119 I HN 0.501 nan 8.210 nan 0.000 0.419 120 C N 0.702 119.823 119.300 -0.298 0.000 2.429 120 C HA -0.115 4.347 4.460 0.004 0.000 0.277 120 C C 2.597 177.446 174.990 -0.234 0.000 1.262 120 C CA 0.903 59.759 59.018 -0.270 0.000 1.733 120 C CB -1.530 25.948 27.740 -0.436 0.000 2.010 120 C HN 0.556 nan 8.230 nan 0.000 0.483 121 N N 1.135 119.680 118.700 -0.257 0.000 2.120 121 N HA -0.084 4.659 4.740 0.004 0.000 0.188 121 N C 1.893 177.278 175.510 -0.208 0.000 1.024 121 N CA 1.701 54.634 53.050 -0.195 0.000 0.852 121 N CB -0.502 37.891 38.487 -0.156 0.000 1.003 121 N HN 0.538 nan 8.380 nan 0.000 0.424 122 A N 1.351 123.977 122.820 -0.324 0.000 1.902 122 A HA -0.061 4.261 4.320 0.004 0.000 0.217 122 A C 2.430 179.887 177.584 -0.211 0.000 1.181 122 A CA 0.935 52.789 52.037 -0.304 0.000 0.623 122 A CB -0.749 17.952 19.000 -0.499 0.000 0.818 122 A HN 0.206 nan 8.150 nan 0.000 0.443 123 L N -1.462 119.644 121.223 -0.196 0.000 2.046 123 L HA -0.162 4.180 4.340 0.004 0.000 0.208 123 L C 2.853 179.664 176.870 -0.097 0.000 1.077 123 L CA 1.532 56.297 54.840 -0.124 0.000 0.747 123 L CB -0.417 41.596 42.059 -0.077 0.000 0.896 123 L HN 0.350 nan 8.230 nan 0.000 0.432 124 R N -0.688 119.750 120.500 -0.102 0.000 2.073 124 R HA -0.166 4.177 4.340 0.004 0.000 0.234 124 R C 2.520 178.780 176.300 -0.066 0.000 1.134 124 R CA 1.241 57.296 56.100 -0.075 0.000 0.952 124 R CB -0.077 30.180 30.300 -0.073 0.000 0.850 124 R HN 0.337 nan 8.270 nan 0.000 0.433 125 Q N 0.532 120.284 119.800 -0.080 0.000 2.002 125 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 125 Q C 2.305 178.268 176.000 -0.062 0.000 0.988 125 Q CA 1.539 57.303 55.803 -0.066 0.000 0.843 125 Q CB -0.483 28.210 28.738 -0.074 0.000 0.908 125 Q HN 0.396 nan 8.270 nan 0.000 0.420 126 L N 0.109 121.284 121.223 -0.080 0.000 2.013 126 L HA -0.230 4.113 4.340 0.004 0.000 0.212 126 L C 2.415 179.254 176.870 -0.051 0.000 1.073 126 L CA 1.386 56.178 54.840 -0.079 0.000 0.753 126 L CB -0.654 41.332 42.059 -0.122 0.000 0.890 126 L HN 0.184 nan 8.230 nan 0.000 0.432 127 A N -0.691 122.104 122.820 -0.042 0.000 2.015 127 A HA -0.176 4.147 4.320 0.004 0.000 0.219 127 A C 2.145 179.721 177.584 -0.014 0.000 1.163 127 A CA 1.166 53.193 52.037 -0.016 0.000 0.646 127 A CB -0.456 18.537 19.000 -0.012 0.000 0.806 127 A HN 0.320 nan 8.150 nan 0.000 0.448 128 L N -0.025 121.184 121.223 -0.023 0.000 2.027 128 L HA -0.057 4.286 4.340 0.004 0.000 0.206 128 L C 2.771 179.632 176.870 -0.015 0.000 1.074 128 L CA 2.745 57.575 54.840 -0.018 0.000 0.745 128 L CB -0.880 41.165 42.059 -0.024 0.000 0.898 128 L HN 0.509 nan 8.230 nan 0.000 0.433 129 E N -0.478 119.710 120.200 -0.021 0.000 2.106 129 E HA -0.092 4.260 4.350 0.004 0.000 0.192 129 E C 2.134 178.728 176.600 -0.011 0.000 0.984 129 E CA 1.434 57.824 56.400 -0.017 0.000 0.806 129 E CB -1.171 28.514 29.700 -0.024 0.000 0.750 129 E HN 0.712 nan 8.360 nan 0.000 0.458 130 A N 1.121 123.936 122.820 -0.009 0.000 1.829 130 A HA 0.250 4.572 4.320 0.004 0.000 0.216 130 A C 2.250 179.837 177.584 0.005 0.000 1.207 130 A CA 2.744 54.782 52.037 0.001 0.000 0.622 130 A CB -1.099 17.906 19.000 0.008 0.000 0.846 130 A HN 0.832 nan 8.150 nan 0.000 0.447 131 K N 0.000 120.405 120.400 0.008 0.000 2.780 131 K HA 0.000 4.323 4.320 0.004 0.000 0.191 131 K CA 0.000 56.293 56.287 0.009 0.000 0.838 131 K CB 0.000 32.508 32.500 0.012 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543