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 3dxo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQHLTIAQTY LAAWNEEDNE RRRHLVGQAW AENTRYVDPL XQGEGQQGIA DATA SEQUENCE AXIEAARQKF PGYRFVLAGT PDGHGNFTRF SWRLISPDGD DVAGGTDVVS DATA SEQUENCE LNTEGRIDNV VGFLDG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.042 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 Q N 1.231 120.961 119.800 -0.117 0.000 2.135 3 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 3 Q C 1.589 177.476 176.000 -0.188 0.000 0.981 3 Q CA 1.801 57.494 55.803 -0.183 0.000 0.856 3 Q CB -0.217 28.366 28.738 -0.258 0.000 0.902 3 Q HN 0.652 nan 8.270 nan 0.000 0.425 4 H N -0.058 119.018 119.070 0.009 0.000 2.428 4 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 4 H C 2.099 177.428 175.328 0.001 0.000 1.062 4 H CA 1.096 57.155 56.048 0.019 0.000 1.350 4 H CB -0.034 29.755 29.762 0.045 0.000 1.403 4 H HN 0.225 nan 8.280 nan 0.000 0.533 5 L N 0.759 122.036 121.223 0.091 0.000 2.072 5 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 5 L C 2.171 179.033 176.870 -0.012 0.000 1.079 5 L CA 1.534 56.395 54.840 0.035 0.000 0.752 5 L CB -0.743 41.337 42.059 0.037 0.000 0.906 5 L HN 0.039 nan 8.230 nan 0.000 0.436 6 T N 0.121 114.667 114.554 -0.013 0.000 2.720 6 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 6 T C 1.968 176.649 174.700 -0.033 0.000 1.037 6 T CA 2.154 64.241 62.100 -0.022 0.000 1.144 6 T CB -0.363 68.490 68.868 -0.025 0.000 0.864 6 T HN 0.326 nan 8.240 nan 0.000 0.444 7 I N 1.282 121.831 120.570 -0.035 0.000 2.226 7 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 7 I C 2.899 178.950 176.117 -0.110 0.000 1.100 7 I CA 1.046 62.323 61.300 -0.039 0.000 1.374 7 I CB -0.473 37.527 38.000 0.001 0.000 1.057 7 I HN 0.189 nan 8.210 nan 0.000 0.413 8 A N 0.278 122.954 122.820 -0.241 0.000 1.877 8 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 8 A C 2.273 179.637 177.584 -0.367 0.000 1.186 8 A CA 1.604 53.213 52.037 -0.713 0.000 0.620 8 A CB -0.623 17.960 19.000 -0.696 0.000 0.822 8 A HN 0.451 nan 8.150 nan 0.000 0.443 9 Q N -1.021 118.689 119.800 -0.150 0.000 2.050 9 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 9 Q C 2.216 178.229 176.000 0.021 0.000 0.980 9 Q CA 1.950 57.730 55.803 -0.039 0.000 0.840 9 Q CB -0.414 28.317 28.738 -0.012 0.000 0.898 9 Q HN 0.652 nan 8.270 nan 0.000 0.424 10 T N 0.204 114.776 114.554 0.029 0.000 2.746 10 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 10 T C 1.435 176.239 174.700 0.174 0.000 1.039 10 T CA 1.381 63.529 62.100 0.081 0.000 1.142 10 T CB -0.423 68.477 68.868 0.052 0.000 0.866 10 T HN 0.377 nan 8.240 nan 0.000 0.444 11 Y N 1.603 121.924 120.300 0.034 0.000 2.114 11 Y HA -0.057 4.493 4.550 -0.000 0.000 0.284 11 Y C 2.003 178.086 175.900 0.304 0.000 1.143 11 Y CA 1.228 59.456 58.100 0.213 0.000 1.135 11 Y CB -0.447 38.108 38.460 0.157 0.000 0.980 11 Y HN 0.102 nan 8.280 nan 0.000 0.499 12 L N -0.176 121.196 121.223 0.248 0.000 2.141 12 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 12 L C 2.773 179.711 176.870 0.113 0.000 1.094 12 L CA 0.932 55.856 54.840 0.140 0.000 0.763 12 L CB -0.912 41.225 42.059 0.132 0.000 0.908 12 L HN 0.369 nan 8.230 nan 0.000 0.437 13 A N 0.214 123.093 122.820 0.098 0.000 1.940 13 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 13 A C 2.533 180.139 177.584 0.038 0.000 1.176 13 A CA 1.793 53.874 52.037 0.074 0.000 0.631 13 A CB -0.594 18.446 19.000 0.067 0.000 0.814 13 A HN 0.409 nan 8.150 nan 0.000 0.446 14 A N -1.682 121.148 122.820 0.016 0.000 1.930 14 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 14 A C 1.922 179.343 177.584 -0.272 0.000 1.175 14 A CA 1.278 53.233 52.037 -0.136 0.000 0.627 14 A CB -0.771 18.121 19.000 -0.179 0.000 0.815 14 A HN 0.731 nan 8.150 nan 0.000 0.443 15 W N 0.235 121.352 121.300 -0.304 0.000 2.467 15 W HA 0.019 4.678 4.660 -0.000 0.000 0.275 15 W C 1.740 178.212 176.519 -0.079 0.000 1.239 15 W CA 0.900 58.037 57.345 -0.347 0.000 1.266 15 W CB -0.014 28.997 29.460 -0.748 0.000 1.112 15 W HN 0.296 nan 8.180 nan 0.000 0.576 16 N N 0.486 119.307 118.700 0.201 0.000 2.412 16 N HA -0.045 4.694 4.740 -0.000 0.000 0.184 16 N C 0.074 175.642 175.510 0.097 0.000 1.101 16 N CA 0.498 53.669 53.050 0.202 0.000 0.881 16 N CB -0.098 38.501 38.487 0.185 0.000 0.969 16 N HN 0.077 nan 8.380 nan 0.000 0.459 17 E N 1.990 122.209 120.200 0.032 0.000 2.415 17 E HA -0.073 4.276 4.350 -0.000 0.000 0.260 17 E C 1.080 177.678 176.600 -0.004 0.000 1.016 17 E CA 0.146 56.544 56.400 -0.002 0.000 0.924 17 E CB 0.604 30.279 29.700 -0.042 0.000 0.961 17 E HN 0.035 nan 8.360 nan 0.000 0.459 18 E N 3.768 123.972 120.200 0.007 0.000 2.107 18 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 18 E C -0.305 176.288 176.600 -0.011 0.000 0.982 18 E CA 0.638 57.043 56.400 0.008 0.000 0.809 18 E CB 0.165 29.873 29.700 0.013 0.000 0.756 18 E HN 0.603 nan 8.360 nan 0.000 0.459 19 D N 0.809 121.196 120.400 -0.023 0.000 2.295 19 D HA 0.041 4.681 4.640 -0.000 0.000 0.248 19 D C 0.701 176.971 176.300 -0.050 0.000 1.154 19 D CA -0.185 53.795 54.000 -0.032 0.000 0.857 19 D CB 0.592 41.373 40.800 -0.033 0.000 1.117 19 D HN -0.008 nan 8.370 nan 0.000 0.468 20 N N 3.228 121.895 118.700 -0.054 0.000 2.166 20 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 20 N C 1.237 176.703 175.510 -0.073 0.000 1.019 20 N CA 0.736 53.740 53.050 -0.076 0.000 0.856 20 N CB 0.246 38.689 38.487 -0.073 0.000 0.993 20 N HN 0.628 nan 8.380 nan 0.000 0.426 21 E N 1.191 121.360 120.200 -0.051 0.000 2.031 21 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 21 E C 2.018 178.603 176.600 -0.025 0.000 0.994 21 E CA 0.785 57.164 56.400 -0.036 0.000 0.800 21 E CB -0.099 29.585 29.700 -0.027 0.000 0.752 21 E HN 0.338 nan 8.360 nan 0.000 0.447 22 R N 0.439 120.917 120.500 -0.037 0.000 2.105 22 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 22 R C 2.475 178.764 176.300 -0.019 0.000 1.135 22 R CA 1.111 57.189 56.100 -0.037 0.000 0.967 22 R CB -0.265 30.002 30.300 -0.054 0.000 0.861 22 R HN 0.059 nan 8.270 nan 0.000 0.442 23 R N 0.869 121.331 120.500 -0.064 0.000 2.092 23 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 23 R C 2.171 178.392 176.300 -0.132 0.000 1.119 23 R CA 1.235 57.263 56.100 -0.120 0.000 0.970 23 R CB 0.058 30.247 30.300 -0.186 0.000 0.864 23 R HN 0.169 nan 8.270 nan 0.000 0.440 24 R N -1.384 119.056 120.500 -0.101 0.000 2.081 24 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 24 R C 2.223 178.502 176.300 -0.036 0.000 1.131 24 R CA 1.857 57.896 56.100 -0.102 0.000 0.960 24 R CB -0.547 29.707 30.300 -0.076 0.000 0.856 24 R HN 0.436 nan 8.270 nan 0.000 0.436 25 H N 0.773 119.799 119.070 -0.073 0.000 2.353 25 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 25 H C 2.022 177.336 175.328 -0.024 0.000 1.090 25 H CA 1.613 57.637 56.048 -0.041 0.000 1.327 25 H CB 0.028 29.771 29.762 -0.032 0.000 1.383 25 H HN 0.047 nan 8.280 nan 0.000 0.508 26 L N -0.590 120.715 121.223 0.137 0.000 1.994 26 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 26 L C 2.530 179.462 176.870 0.103 0.000 1.071 26 L CA 1.118 56.025 54.840 0.113 0.000 0.745 26 L CB -0.444 41.649 42.059 0.057 0.000 0.892 26 L HN 0.221 nan 8.230 nan 0.000 0.431 27 V N 0.318 120.214 119.914 -0.030 0.000 2.343 27 V HA -0.222 3.897 4.120 -0.000 0.000 0.247 27 V C 2.661 178.803 176.094 0.080 0.000 1.051 27 V CA 1.989 64.248 62.300 -0.069 0.000 1.036 27 V CB -1.343 30.197 31.823 -0.473 0.000 0.654 27 V HN 0.594 nan 8.190 nan 0.000 0.451 28 G N -0.777 108.010 108.800 -0.021 0.000 2.469 28 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 28 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 28 G C 1.508 176.406 174.900 -0.004 0.000 1.150 28 G CA 0.835 45.912 45.100 -0.039 0.000 0.763 28 G HN 0.493 nan 8.290 nan 0.000 0.561 29 Q N 0.261 120.067 119.800 0.010 0.000 2.033 29 Q HA 0.131 4.471 4.340 -0.000 0.000 0.196 29 Q C 2.972 179.028 176.000 0.094 0.000 0.970 29 Q CA 1.400 57.223 55.803 0.034 0.000 0.828 29 Q CB -0.741 28.029 28.738 0.054 0.000 0.895 29 Q HN 0.437 nan 8.270 nan 0.000 0.440 30 A N 0.014 122.945 122.820 0.186 0.000 1.898 30 A HA -0.060 4.259 4.320 -0.000 0.000 0.214 30 A C 0.918 178.571 177.584 0.113 0.000 1.183 30 A CA 0.233 52.363 52.037 0.154 0.000 0.622 30 A CB -0.354 18.771 19.000 0.209 0.000 0.824 30 A HN 0.288 nan 8.150 nan 0.000 0.444 31 W N -0.530 120.775 121.300 0.008 0.000 2.303 31 W HA 0.552 5.212 4.660 -0.000 0.000 0.334 31 W C 0.370 176.892 176.519 0.004 0.000 1.197 31 W CA -0.503 56.854 57.345 0.019 0.000 1.262 31 W CB 0.998 30.463 29.460 0.008 0.000 1.153 31 W HN 0.352 nan 8.180 nan 0.000 0.596 32 A N 1.609 124.542 122.820 0.189 0.000 2.287 32 A HA 0.164 4.484 4.320 -0.000 0.000 0.273 32 A C 1.024 178.685 177.584 0.129 0.000 1.091 32 A CA -0.130 51.975 52.037 0.112 0.000 0.817 32 A CB 0.642 19.676 19.000 0.056 0.000 1.069 32 A HN 0.767 nan 8.150 nan 0.000 0.492 33 E N 0.360 120.605 120.200 0.074 0.000 2.072 33 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 33 E C -0.261 176.375 176.600 0.061 0.000 0.985 33 E CA 1.023 57.457 56.400 0.056 0.000 0.801 33 E CB -0.101 29.617 29.700 0.030 0.000 0.750 33 E HN 0.633 nan 8.360 nan 0.000 0.452 34 N N 1.276 120.011 118.700 0.058 0.000 2.719 34 N HA 0.084 4.824 4.740 -0.000 0.000 0.243 34 N C -0.982 174.580 175.510 0.086 0.000 1.104 34 N CA 0.277 53.363 53.050 0.060 0.000 0.981 34 N CB 1.282 39.794 38.487 0.042 0.000 1.290 34 N HN -0.069 nan 8.380 nan 0.000 0.513 35 T N -0.325 114.303 114.554 0.124 0.000 2.906 35 T HA 0.643 4.992 4.350 -0.000 0.000 0.295 35 T C -1.194 173.622 174.700 0.194 0.000 1.061 35 T CA -0.545 61.668 62.100 0.188 0.000 1.000 35 T CB 1.225 70.297 68.868 0.339 0.000 1.103 35 T HN 0.190 nan 8.240 nan 0.000 0.486 36 R N 2.144 122.776 120.500 0.219 0.000 2.604 36 R HA 0.659 4.999 4.340 -0.000 0.000 0.281 36 R C -2.268 174.203 176.300 0.284 0.000 1.020 36 R CA -0.784 55.438 56.100 0.204 0.000 0.899 36 R CB 1.262 31.638 30.300 0.127 0.000 1.205 36 R HN 0.756 nan 8.270 nan 0.000 0.450 37 Y N 1.678 122.069 120.300 0.151 0.000 2.462 37 Y HA 0.805 5.354 4.550 -0.000 0.000 0.346 37 Y C -1.211 174.751 175.900 0.103 0.000 0.976 37 Y CA -0.704 57.501 58.100 0.174 0.000 1.044 37 Y CB 2.213 40.814 38.460 0.235 0.000 1.230 37 Y HN 0.574 nan 8.280 nan 0.000 0.455 38 V N 6.336 126.036 119.914 -0.356 0.000 2.852 38 V HA 0.521 4.641 4.120 -0.000 0.000 0.300 38 V C -1.914 173.898 176.094 -0.470 0.000 1.205 38 V CA -0.273 61.896 62.300 -0.219 0.000 0.940 38 V CB 1.815 33.577 31.823 -0.101 0.000 1.047 38 V HN 0.999 nan 8.190 nan 0.000 0.429 39 D N 5.617 125.885 120.400 -0.221 0.000 2.781 39 D HA 0.681 5.320 4.640 -0.000 0.000 0.295 39 D C -2.346 173.895 176.300 -0.098 0.000 1.143 39 D CA -1.207 52.660 54.000 -0.222 0.000 1.076 39 D CB 1.082 41.845 40.800 -0.061 0.000 1.444 39 D HN 0.284 nan 8.370 nan 0.000 0.567 40 P HA 0.174 nan 4.420 nan 0.000 0.226 40 P C 0.032 177.355 177.300 0.038 0.000 1.153 40 P CA 0.720 63.811 63.100 -0.016 0.000 0.777 40 P CB 0.237 31.942 31.700 0.008 0.000 0.794 44 G N 0.576 109.489 108.800 0.189 0.000 2.673 44 G HA2 0.567 4.526 3.960 -0.000 0.000 0.292 44 G HA3 0.567 4.526 3.960 -0.000 0.000 0.292 44 G C -2.029 172.934 174.900 0.104 0.000 1.450 44 G CA -0.311 44.840 45.100 0.084 0.000 0.837 44 G HN 0.879 nan 8.290 nan 0.000 0.505 45 E N -0.340 119.891 120.200 0.051 0.000 2.331 45 E HA 0.657 5.007 4.350 -0.000 0.000 0.275 45 E C 0.036 176.652 176.600 0.027 0.000 0.895 45 E CA -0.513 55.926 56.400 0.065 0.000 0.753 45 E CB 2.161 31.901 29.700 0.068 0.000 1.216 45 E HN 2.270 nan 8.360 nan 0.000 0.434 46 G N 2.093 110.922 108.800 0.047 0.000 2.712 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 46 G C 0.309 175.190 174.900 -0.031 0.000 1.321 46 G CA 0.045 45.158 45.100 0.021 0.000 0.813 46 G HN 0.622 nan 8.290 nan 0.000 0.599 47 Q N -0.203 119.580 119.800 -0.029 0.000 2.061 47 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 47 Q C 2.845 178.740 176.000 -0.175 0.000 0.984 47 Q CA 2.152 57.894 55.803 -0.101 0.000 0.846 47 Q CB -0.128 28.582 28.738 -0.046 0.000 0.902 47 Q HN 0.657 nan 8.270 nan 0.000 0.421 48 Q N -0.383 119.345 119.800 -0.120 0.000 2.002 48 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 48 Q C 2.283 178.189 176.000 -0.158 0.000 0.988 48 Q CA 1.779 57.506 55.803 -0.127 0.000 0.843 48 Q CB -0.813 27.876 28.738 -0.083 0.000 0.908 48 Q HN 0.526 nan 8.270 nan 0.000 0.420 49 G N 1.068 109.790 108.800 -0.129 0.000 2.440 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 49 G C 1.586 176.364 174.900 -0.205 0.000 1.154 49 G CA 0.782 45.805 45.100 -0.128 0.000 0.767 49 G HN 0.279 nan 8.290 nan 0.000 0.552 50 I N 1.202 121.606 120.570 -0.275 0.000 2.252 50 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 50 I C 3.290 179.059 176.117 -0.579 0.000 1.102 50 I CA 0.842 61.871 61.300 -0.453 0.000 1.385 50 I CB -0.188 37.466 38.000 -0.576 0.000 1.064 50 I HN 0.252 nan 8.210 nan 0.000 0.414 51 A N 0.965 123.480 122.820 -0.509 0.000 1.908 51 A HA -0.037 4.282 4.320 -0.000 0.000 0.218 51 A C 1.742 179.107 177.584 -0.366 0.000 1.181 51 A CA 1.382 53.140 52.037 -0.465 0.000 0.627 51 A CB -0.803 17.992 19.000 -0.341 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.445 55 E N 2.531 122.554 120.200 -0.295 0.000 2.085 55 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 55 E C 2.094 178.652 176.600 -0.070 0.000 0.994 55 E CA 1.841 58.148 56.400 -0.154 0.000 0.801 55 E CB 0.099 29.712 29.700 -0.144 0.000 0.743 55 E HN 0.516 nan 8.360 nan 0.000 0.453 56 A N 1.187 123.964 122.820 -0.071 0.000 1.902 56 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 56 A C 2.420 180.041 177.584 0.061 0.000 1.181 56 A CA 1.848 53.879 52.037 -0.009 0.000 0.623 56 A CB -0.862 18.128 19.000 -0.017 0.000 0.818 56 A HN 0.430 nan 8.150 nan 0.000 0.443 57 A N -0.134 122.737 122.820 0.085 0.000 1.883 57 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 57 A C 2.249 180.004 177.584 0.284 0.000 1.186 57 A CA 1.702 53.872 52.037 0.222 0.000 0.624 57 A CB -0.495 18.698 19.000 0.321 0.000 0.822 57 A HN 0.552 nan 8.150 nan 0.000 0.444 58 R N -0.654 119.972 120.500 0.210 0.000 2.096 58 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 58 R C 2.427 178.835 176.300 0.179 0.000 1.127 58 R CA 1.521 57.755 56.100 0.223 0.000 0.968 58 R CB -0.300 30.091 30.300 0.152 0.000 0.861 58 R HN 0.692 nan 8.270 nan 0.000 0.440 59 Q N 0.405 120.271 119.800 0.111 0.000 2.170 59 Q HA -0.151 4.188 4.340 -0.000 0.000 0.203 59 Q C 1.668 177.708 176.000 0.066 0.000 0.976 59 Q CA 1.298 57.144 55.803 0.072 0.000 0.858 59 Q CB 0.060 28.818 28.738 0.033 0.000 0.907 59 Q HN 0.314 nan 8.270 nan 0.000 0.433 60 K N -0.432 120.028 120.400 0.101 0.000 2.228 60 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 60 K C 0.063 176.533 176.600 -0.217 0.000 1.051 60 K CA 0.568 56.843 56.287 -0.021 0.000 0.960 60 K CB 0.356 32.887 32.500 0.053 0.000 0.743 60 K HN 0.048 nan 8.250 nan 0.000 0.458 61 F N 1.739 121.687 119.950 -0.003 0.000 2.530 61 F HA 0.232 4.759 4.527 -0.000 0.000 0.318 61 F C -2.361 173.564 175.800 0.207 0.000 1.356 61 F CA -2.738 55.228 58.000 -0.056 0.000 1.135 61 F CB 0.759 39.584 39.000 -0.291 0.000 1.315 61 F HN -0.183 nan 8.300 nan 0.000 0.549 62 P HA 0.189 nan 4.420 nan 0.000 0.271 62 P C 0.948 178.402 177.300 0.256 0.000 1.216 62 P CA 0.906 64.142 63.100 0.227 0.000 0.771 62 P CB 1.425 33.198 31.700 0.123 0.000 0.864 63 G N 1.792 110.691 108.800 0.166 0.000 2.253 63 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.251 63 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.251 63 G C -0.098 174.799 174.900 -0.005 0.000 0.998 63 G CA -0.220 44.910 45.100 0.051 0.000 0.621 63 G HN 0.456 nan 8.290 nan 0.000 0.524 64 Y N 0.799 121.120 120.300 0.035 0.000 2.357 64 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 64 Y C 1.388 177.206 175.900 -0.137 0.000 1.260 64 Y CA 0.139 58.210 58.100 -0.050 0.000 1.425 64 Y CB 0.563 38.992 38.460 -0.050 0.000 1.326 64 Y HN 0.258 nan 8.280 nan 0.000 0.580 65 R N 0.826 121.260 120.500 -0.110 0.000 2.808 65 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 65 R C -1.988 174.117 176.300 -0.325 0.000 0.995 65 R CA -0.924 55.096 56.100 -0.133 0.000 0.917 65 R CB 1.615 31.910 30.300 -0.009 0.000 1.217 65 R HN 0.409 nan 8.270 nan 0.000 0.471 66 F N 1.055 121.033 119.950 0.047 0.000 2.402 66 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 66 F C -0.215 175.657 175.800 0.120 0.000 1.123 66 F CA -0.843 57.171 58.000 0.023 0.000 1.021 66 F CB 1.711 40.557 39.000 -0.258 0.000 1.160 66 F HN -0.021 nan 8.300 nan 0.000 0.451 67 V N 4.740 124.861 119.914 0.345 0.000 2.555 67 V HA 0.327 4.447 4.120 -0.000 0.000 0.302 67 V C -0.234 176.056 176.094 0.327 0.000 1.038 67 V CA -1.001 61.458 62.300 0.266 0.000 0.887 67 V CB 1.967 33.897 31.823 0.178 0.000 0.991 67 V HN 0.545 nan 8.190 nan 0.000 0.434 68 L N 4.298 125.676 121.223 0.260 0.000 2.485 68 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 68 L C 0.385 177.380 176.870 0.208 0.000 1.207 68 L CA 0.809 55.806 54.840 0.261 0.000 0.855 68 L CB 0.658 42.812 42.059 0.159 0.000 1.114 68 L HN 0.867 nan 8.230 nan 0.000 0.485 69 A N 3.654 126.597 122.820 0.205 0.000 2.371 69 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 69 A C 0.228 177.875 177.584 0.105 0.000 1.068 69 A CA 0.028 52.139 52.037 0.123 0.000 0.744 69 A CB 0.750 19.800 19.000 0.083 0.000 1.239 69 A HN 1.625 nan 8.150 nan 0.000 0.435 70 G N 0.779 109.624 108.800 0.074 0.000 2.752 70 G HA2 0.003 3.962 3.960 -0.000 0.000 0.234 70 G HA3 0.003 3.962 3.960 -0.000 0.000 0.234 70 G C -0.057 174.889 174.900 0.077 0.000 1.367 70 G CA -0.062 45.074 45.100 0.061 0.000 0.879 70 G HN 1.432 nan 8.290 nan 0.000 0.563 71 T N 3.358 117.951 114.554 0.066 0.000 2.749 71 T HA 0.579 4.928 4.350 -0.000 0.000 0.287 71 T C -1.885 172.868 174.700 0.088 0.000 0.970 71 T CA -0.381 61.762 62.100 0.072 0.000 0.980 71 T CB 1.476 70.376 68.868 0.054 0.000 0.924 71 T HN 0.579 nan 8.240 nan 0.000 0.456 72 P HA 0.216 nan 4.420 nan 0.000 0.268 72 P C -0.468 176.878 177.300 0.077 0.000 1.208 72 P CA -0.161 63.028 63.100 0.147 0.000 0.777 72 P CB 0.569 32.371 31.700 0.171 0.000 0.875 73 D N -0.683 119.702 120.400 -0.025 0.000 2.812 73 D HA 0.728 5.368 4.640 -0.000 0.000 0.318 73 D C -0.165 175.773 176.300 -0.604 0.000 1.234 73 D CA -0.732 53.158 54.000 -0.183 0.000 0.989 73 D CB 1.242 41.996 40.800 -0.077 0.000 1.442 73 D HN 0.543 nan 8.370 nan 0.000 0.537 74 G N -1.452 106.961 108.800 -0.646 0.000 2.351 74 G HA2 0.527 4.486 3.960 -0.000 0.000 0.279 74 G HA3 0.527 4.486 3.960 -0.000 0.000 0.279 74 G C -1.920 172.889 174.900 -0.152 0.000 1.297 74 G CA -0.041 44.667 45.100 -0.654 0.000 0.886 74 G HN 1.365 nan 8.290 nan 0.000 0.493 75 H N -2.987 116.139 119.070 0.093 0.000 3.081 75 H HA 0.679 5.235 4.556 -0.000 0.000 0.322 75 H C 0.700 176.184 175.328 0.260 0.000 1.266 75 H CA 0.311 56.479 56.048 0.199 0.000 1.279 75 H CB 0.961 30.792 29.762 0.114 0.000 1.954 75 H HN 2.384 nan 8.280 nan 0.000 0.530 76 G N 1.923 110.906 108.800 0.305 0.000 2.634 76 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.309 76 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.309 76 G C 0.758 175.691 174.900 0.055 0.000 1.265 76 G CA 0.728 45.934 45.100 0.178 0.000 0.998 76 G HN 1.431 nan 8.290 nan 0.000 0.551 77 N N 0.833 119.462 118.700 -0.119 0.000 2.370 77 N HA 0.203 4.942 4.740 -0.000 0.000 0.198 77 N C -0.103 175.168 175.510 -0.398 0.000 1.156 77 N CA 0.294 53.185 53.050 -0.265 0.000 0.839 77 N CB -0.017 38.260 38.487 -0.349 0.000 0.989 77 N HN 0.323 nan 8.380 nan 0.000 0.468 78 F N 0.865 120.773 119.950 -0.070 0.000 2.420 78 F HA 0.411 4.937 4.527 -0.000 0.000 0.342 78 F C 0.631 176.357 175.800 -0.122 0.000 1.113 78 F CA -0.426 57.476 58.000 -0.162 0.000 1.059 78 F CB 1.873 40.643 39.000 -0.385 0.000 1.128 78 F HN -0.247 nan 8.300 nan 0.000 0.475 79 T N 3.676 118.313 114.554 0.138 0.000 2.861 79 T HA 0.497 4.846 4.350 -0.000 0.000 0.287 79 T C -0.809 173.923 174.700 0.052 0.000 1.003 79 T CA -0.821 61.340 62.100 0.103 0.000 0.977 79 T CB 1.749 70.792 68.868 0.292 0.000 0.996 79 T HN 0.559 nan 8.240 nan 0.000 0.448 80 R N 2.831 123.321 120.500 -0.017 0.000 2.599 80 R HA 0.751 5.090 4.340 -0.000 0.000 0.295 80 R C -1.514 174.829 176.300 0.072 0.000 0.963 80 R CA -0.731 55.327 56.100 -0.070 0.000 0.883 80 R CB 0.923 31.153 30.300 -0.116 0.000 1.171 80 R HN 0.657 nan 8.270 nan 0.000 0.450 81 F N -0.658 119.280 119.950 -0.020 0.000 2.713 81 F HA 0.627 5.154 4.527 -0.000 0.000 0.311 81 F C -1.569 174.257 175.800 0.044 0.000 1.141 81 F CA -0.926 57.086 58.000 0.021 0.000 0.939 81 F CB 1.513 40.548 39.000 0.059 0.000 1.325 81 F HN 0.293 nan 8.300 nan 0.000 0.453 82 S N 1.081 116.930 115.700 0.249 0.000 2.600 82 S HA 0.747 5.217 4.470 -0.000 0.000 0.300 82 S C -1.671 173.107 174.600 0.297 0.000 1.087 82 S CA -0.646 57.596 58.200 0.071 0.000 0.965 82 S CB 1.807 64.954 63.200 -0.089 0.000 1.089 82 S HN 0.881 nan 8.310 nan 0.000 0.496 83 W N 0.434 121.849 121.300 0.191 0.000 3.075 83 W HA 0.666 5.326 4.660 -0.000 0.000 0.334 83 W C -1.490 175.120 176.519 0.151 0.000 1.243 83 W CA -0.902 56.570 57.345 0.211 0.000 1.170 83 W CB 0.776 30.419 29.460 0.305 0.000 1.452 83 W HN 0.342 nan 8.180 nan 0.000 0.572 84 R N 1.935 122.726 120.500 0.485 0.000 2.637 84 R HA 0.525 4.865 4.340 -0.000 0.000 0.291 84 R C -0.953 175.639 176.300 0.486 0.000 0.963 84 R CA -1.441 54.849 56.100 0.316 0.000 0.901 84 R CB 2.273 32.668 30.300 0.159 0.000 1.160 84 R HN 0.521 nan 8.270 nan 0.000 0.457 85 L N 3.985 125.439 121.223 0.385 0.000 2.260 85 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 85 L C -0.640 176.308 176.870 0.129 0.000 1.057 85 L CA -0.117 54.835 54.840 0.187 0.000 0.811 85 L CB 0.451 42.618 42.059 0.180 0.000 1.184 85 L HN 0.387 nan 8.230 nan 0.000 0.429 86 I N 3.933 124.536 120.570 0.055 0.000 2.354 86 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 86 I C 0.602 176.665 176.117 -0.089 0.000 0.989 86 I CA -0.272 61.042 61.300 0.023 0.000 1.188 86 I CB 1.304 39.308 38.000 0.007 0.000 1.342 86 I HN 0.644 nan 8.210 nan 0.000 0.457 87 S N 7.459 123.061 115.700 -0.163 0.000 2.593 87 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 87 S C -1.454 172.882 174.600 -0.440 0.000 1.334 87 S CA -0.718 57.159 58.200 -0.538 0.000 1.015 87 S CB 0.892 63.957 63.200 -0.226 0.000 0.912 87 S HN 0.410 nan 8.310 nan 0.000 0.541 88 P HA -0.127 nan 4.420 nan 0.000 0.217 88 P C 0.388 177.596 177.300 -0.153 0.000 1.148 88 P CA 1.572 64.511 63.100 -0.268 0.000 0.828 88 P CB -0.168 31.396 31.700 -0.225 0.000 0.783 89 D N -2.746 117.571 120.400 -0.138 0.000 2.336 89 D HA 0.161 4.800 4.640 -0.000 0.000 0.229 89 D C 1.259 177.524 176.300 -0.059 0.000 1.061 89 D CA 0.535 54.490 54.000 -0.076 0.000 0.875 89 D CB -0.868 39.900 40.800 -0.054 0.000 0.904 89 D HN 0.184 nan 8.370 nan 0.000 0.525 90 G N -0.295 108.461 108.800 -0.074 0.000 2.157 90 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.239 90 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.239 90 G C -0.383 174.504 174.900 -0.021 0.000 0.982 90 G CA -0.092 44.983 45.100 -0.041 0.000 0.650 90 G HN 0.376 nan 8.290 nan 0.000 0.527 91 D N 0.806 121.191 120.400 -0.024 0.000 2.302 91 D HA 0.368 5.007 4.640 -0.000 0.000 0.248 91 D C -0.331 175.988 176.300 0.031 0.000 1.094 91 D CA -0.116 53.889 54.000 0.008 0.000 0.897 91 D CB 1.145 41.957 40.800 0.019 0.000 1.200 91 D HN 0.131 nan 8.370 nan 0.000 0.429 92 D N 1.749 122.175 120.400 0.042 0.000 2.336 92 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 92 D C 0.921 177.265 176.300 0.074 0.000 1.213 92 D CA -0.329 53.707 54.000 0.059 0.000 0.870 92 D CB 0.982 41.809 40.800 0.045 0.000 1.076 92 D HN 0.135 nan 8.370 nan 0.000 0.483 93 V N 1.781 121.762 119.914 0.112 0.000 3.661 93 V HA 0.689 4.808 4.120 -0.000 0.000 0.271 93 V C 0.513 176.666 176.094 0.098 0.000 1.315 93 V CA 0.796 63.174 62.300 0.129 0.000 1.072 93 V CB -0.408 31.551 31.823 0.227 0.000 0.830 93 V HN 0.646 nan 8.190 nan 0.000 0.443 94 A N -1.236 121.632 122.820 0.081 0.000 2.343 94 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 94 A C -0.279 177.292 177.584 -0.022 0.000 1.020 94 A CA -0.103 51.953 52.037 0.031 0.000 0.579 94 A CB 0.184 19.214 19.000 0.050 0.000 1.441 94 A HN 1.659 nan 8.150 nan 0.000 0.552 95 G N -1.982 106.703 108.800 -0.192 0.000 2.559 95 G HA2 0.840 4.799 3.960 -0.000 0.000 0.291 95 G HA3 0.840 4.799 3.960 -0.000 0.000 0.291 95 G C -0.392 173.915 174.900 -0.989 0.000 1.424 95 G CA 0.440 45.170 45.100 -0.617 0.000 0.786 95 G HN 2.063 nan 8.290 nan 0.000 0.485 96 G N -1.634 106.021 108.800 -1.909 0.000 2.766 96 G HA2 0.763 4.723 3.960 -0.000 0.000 0.288 96 G HA3 0.763 4.723 3.960 -0.000 0.000 0.288 96 G C -1.319 173.050 174.900 -0.884 0.000 1.408 96 G CA -0.378 44.023 45.100 -1.165 0.000 0.852 96 G HN 0.850 nan 8.290 nan 0.000 0.487 97 T N 0.794 115.156 114.554 -0.320 0.000 2.933 97 T HA 0.602 4.952 4.350 -0.000 0.000 0.305 97 T C -1.652 172.978 174.700 -0.117 0.000 1.092 97 T CA -0.596 61.369 62.100 -0.224 0.000 1.008 97 T CB 2.065 70.826 68.868 -0.178 0.000 1.102 97 T HN 0.468 nan 8.240 nan 0.000 0.469 98 D N 1.179 121.339 120.400 -0.399 0.000 2.601 98 D HA 0.560 5.200 4.640 -0.000 0.000 0.230 98 D C -1.023 175.009 176.300 -0.447 0.000 1.106 98 D CA -0.429 53.306 54.000 -0.442 0.000 0.873 98 D CB 2.960 43.330 40.800 -0.717 0.000 1.515 98 D HN 0.196 nan 8.370 nan 0.000 0.468 99 V N 1.683 121.467 119.914 -0.216 0.000 2.444 99 V HA 0.339 4.458 4.120 -0.000 0.000 0.294 99 V C -0.069 175.993 176.094 -0.053 0.000 1.022 99 V CA -0.665 61.570 62.300 -0.108 0.000 0.850 99 V CB 1.846 33.655 31.823 -0.023 0.000 0.992 99 V HN 0.297 nan 8.190 nan 0.000 0.426 100 V N 3.686 123.602 119.914 0.003 0.000 2.555 100 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 100 V C -0.038 176.084 176.094 0.047 0.000 1.038 100 V CA -0.338 61.974 62.300 0.020 0.000 0.887 100 V CB 2.364 34.195 31.823 0.013 0.000 0.991 100 V HN 0.896 nan 8.190 nan 0.000 0.434 101 S N 4.786 120.468 115.700 -0.030 0.000 2.482 101 S HA 0.747 5.216 4.470 -0.000 0.000 0.303 101 S C -0.864 173.623 174.600 -0.188 0.000 1.091 101 S CA -0.549 57.533 58.200 -0.198 0.000 1.057 101 S CB 1.613 64.694 63.200 -0.199 0.000 1.031 101 S HN 0.399 nan 8.310 nan 0.000 0.485 102 L N 3.795 124.881 121.223 -0.228 0.000 2.322 102 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 102 L C 0.418 177.191 176.870 -0.161 0.000 1.036 102 L CA -0.451 54.286 54.840 -0.171 0.000 0.807 102 L CB 0.878 42.851 42.059 -0.144 0.000 1.226 102 L HN 0.761 nan 8.230 nan 0.000 0.433 103 N N -0.828 117.806 118.700 -0.111 0.000 2.379 103 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 103 N C 0.861 176.326 175.510 -0.074 0.000 1.254 103 N CA 0.077 53.077 53.050 -0.083 0.000 0.958 103 N CB -0.141 38.316 38.487 -0.050 0.000 1.208 103 N HN 0.631 nan 8.380 nan 0.000 0.532 104 T N -3.904 110.616 114.554 -0.056 0.000 3.139 104 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 104 T C 0.255 174.931 174.700 -0.039 0.000 1.164 104 T CA 0.931 63.003 62.100 -0.046 0.000 1.075 104 T CB -0.610 68.239 68.868 -0.032 0.000 0.904 104 T HN 0.692 nan 8.240 nan 0.000 0.540 105 E N 0.287 120.464 120.200 -0.039 0.000 2.569 105 E HA 0.417 4.767 4.350 -0.000 0.000 0.205 105 E C 1.304 177.881 176.600 -0.037 0.000 1.006 105 E CA -0.168 56.214 56.400 -0.031 0.000 0.985 105 E CB 0.294 29.981 29.700 -0.022 0.000 1.060 105 E HN 0.515 nan 8.360 nan 0.000 0.460 106 G N 2.250 111.019 108.800 -0.052 0.000 2.189 106 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 106 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 106 G C 0.262 175.120 174.900 -0.071 0.000 0.975 106 G CA 0.268 45.332 45.100 -0.061 0.000 0.644 106 G HN 0.210 nan 8.290 nan 0.000 0.537 107 R N -0.506 119.953 120.500 -0.068 0.000 2.540 107 R HA 0.632 4.972 4.340 -0.000 0.000 0.287 107 R C 0.686 176.906 176.300 -0.133 0.000 0.980 107 R CA -0.999 55.052 56.100 -0.081 0.000 0.966 107 R CB 1.199 31.483 30.300 -0.027 0.000 1.106 107 R HN 0.238 nan 8.270 nan 0.000 0.480 108 I N 3.259 123.677 120.570 -0.253 0.000 2.581 108 I HA -0.087 4.082 4.170 -0.000 0.000 0.285 108 I C 0.618 176.623 176.117 -0.186 0.000 1.129 108 I CA 0.464 61.547 61.300 -0.362 0.000 1.397 108 I CB 0.341 37.813 38.000 -0.881 0.000 1.399 108 I HN 0.779 nan 8.210 nan 0.000 0.537 109 D N 3.664 124.012 120.400 -0.087 0.000 2.449 109 D HA 0.070 4.710 4.640 -0.000 0.000 0.210 109 D C 0.100 176.435 176.300 0.058 0.000 1.094 109 D CA 0.033 54.039 54.000 0.010 0.000 0.846 109 D CB 0.247 41.042 40.800 -0.008 0.000 1.003 109 D HN 0.423 nan 8.370 nan 0.000 0.504 110 N N -0.575 118.152 118.700 0.044 0.000 2.521 110 N HA 0.407 5.147 4.740 -0.000 0.000 0.269 110 N C -2.208 173.357 175.510 0.091 0.000 1.079 110 N CA -0.515 52.588 53.050 0.089 0.000 0.980 110 N CB 2.229 40.758 38.487 0.070 0.000 1.667 110 N HN -0.153 nan 8.380 nan 0.000 0.498 111 V N 2.348 122.332 119.914 0.116 0.000 2.686 111 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 111 V C -0.772 175.227 176.094 -0.158 0.000 1.065 111 V CA -0.728 61.597 62.300 0.042 0.000 0.894 111 V CB 1.972 33.949 31.823 0.256 0.000 1.004 111 V HN 0.434 nan 8.190 nan 0.000 0.424 112 V N 3.386 123.186 119.914 -0.191 0.000 2.443 112 V HA 0.799 4.919 4.120 -0.000 0.000 0.293 112 V C 0.555 176.411 176.094 -0.397 0.000 1.021 112 V CA -0.248 61.859 62.300 -0.323 0.000 0.848 112 V CB 1.713 33.433 31.823 -0.171 0.000 0.998 112 V HN 0.978 nan 8.190 nan 0.000 0.424 113 G N 3.044 111.498 108.800 -0.577 0.000 2.441 113 G HA2 0.803 4.763 3.960 -0.000 0.000 0.334 113 G HA3 0.803 4.763 3.960 -0.000 0.000 0.334 113 G C -1.421 173.068 174.900 -0.684 0.000 1.161 113 G CA -0.379 44.480 45.100 -0.402 0.000 0.935 113 G HN 0.385 nan 8.290 nan 0.000 0.488 114 F N -1.088 118.820 119.950 -0.069 0.000 2.629 114 F HA 0.562 5.089 4.527 -0.000 0.000 0.316 114 F C -0.011 175.743 175.800 -0.077 0.000 1.081 114 F CA -0.814 57.144 58.000 -0.071 0.000 0.954 114 F CB 2.141 41.078 39.000 -0.104 0.000 1.337 114 F HN 0.156 nan 8.300 nan 0.000 0.474 115 L N 1.836 123.126 121.223 0.112 0.000 2.322 115 L HA 0.537 4.877 4.340 -0.000 0.000 0.279 115 L C -1.102 175.738 176.870 -0.050 0.000 1.036 115 L CA -0.685 54.156 54.840 0.002 0.000 0.807 115 L CB 1.403 43.479 42.059 0.029 0.000 1.226 115 L HN 0.505 nan 8.230 nan 0.000 0.433 116 D N 1.335 121.649 120.400 -0.142 0.000 2.575 116 D HA 0.509 5.149 4.640 -0.000 0.000 0.236 116 D C -0.121 176.113 176.300 -0.111 0.000 1.075 116 D CA -0.273 53.644 54.000 -0.139 0.000 0.860 116 D CB 2.369 43.045 40.800 -0.207 0.000 1.475 116 D HN 0.600 nan 8.370 nan 0.000 0.474 117 G N 0.000 108.756 108.800 -0.073 0.000 5.446 117 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 117 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925