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 2ott_1_X DATA FIRST_RESID 7 DATA SEQUENCE PAVESRLVGG SSIcEGTVEV RQGAQWAALc DSXXXXSSLR WEEVcREQQc DATA SEQUENCE GSVNSYRVLD AGDPTSRGLF cPHQKLSQcH ELWERNSYcK KVFVTcQD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.266 177.300 -0.056 0.000 1.155 7 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 7 P CB 0.000 31.666 31.700 -0.058 0.000 0.726 8 A N 1.463 124.253 122.820 -0.050 0.000 2.386 8 A HA 0.488 4.808 4.320 0.000 0.000 0.246 8 A C 0.318 177.875 177.584 -0.046 0.000 1.089 8 A CA -0.313 51.700 52.037 -0.040 0.000 0.790 8 A CB 0.320 19.302 19.000 -0.030 0.000 1.042 8 A HN 0.393 nan 8.150 nan 0.000 0.497 9 V N 1.747 121.640 119.914 -0.034 0.000 2.530 9 V HA 0.168 4.288 4.120 0.000 0.000 0.282 9 V C 0.484 176.565 176.094 -0.022 0.000 1.048 9 V CA 0.118 62.394 62.300 -0.040 0.000 0.997 9 V CB 0.755 32.563 31.823 -0.024 0.000 0.987 9 V HN 0.940 nan 8.190 nan 0.000 0.477 10 E N 2.397 122.572 120.200 -0.041 0.000 2.202 10 E HA 0.631 4.981 4.350 0.000 0.000 0.272 10 E C -0.456 176.265 176.600 0.201 0.000 0.951 10 E CA -0.329 56.105 56.400 0.056 0.000 0.813 10 E CB 1.928 31.637 29.700 0.014 0.000 1.151 10 E HN 0.853 nan 8.360 nan 0.000 0.398 11 S N 2.925 118.788 115.700 0.272 0.000 2.704 11 S HA 0.756 5.226 4.470 0.000 0.000 0.296 11 S C -0.524 174.224 174.600 0.247 0.000 1.138 11 S CA -0.957 57.436 58.200 0.322 0.000 0.875 11 S CB 2.409 65.720 63.200 0.186 0.000 1.151 11 S HN 0.476 nan 8.310 nan 0.000 0.500 12 R N -0.385 120.177 120.500 0.105 0.000 2.739 12 R HA 0.348 4.688 4.340 0.000 0.000 0.266 12 R C -2.247 173.972 176.300 -0.136 0.000 1.044 12 R CA -0.555 55.485 56.100 -0.100 0.000 0.885 12 R CB 1.094 31.142 30.300 -0.419 0.000 1.260 12 R HN 0.793 nan 8.270 nan 0.000 0.477 13 L N 2.838 123.957 121.223 -0.173 0.000 2.298 13 L HA 0.560 4.901 4.340 0.000 0.000 0.284 13 L C -0.454 176.281 176.870 -0.226 0.000 1.013 13 L CA -0.961 53.755 54.840 -0.207 0.000 0.824 13 L CB 1.933 43.863 42.059 -0.215 0.000 1.221 13 L HN 0.194 nan 8.230 nan 0.000 0.418 14 V N 2.210 121.990 119.914 -0.223 0.000 2.459 14 V HA 0.685 4.805 4.120 0.000 0.000 0.295 14 V C 0.807 176.813 176.094 -0.146 0.000 1.029 14 V CA 0.404 62.591 62.300 -0.188 0.000 0.874 14 V CB 1.409 33.129 31.823 -0.173 0.000 0.985 14 V HN 1.019 nan 8.190 nan 0.000 0.438 15 G N 3.656 112.394 108.800 -0.103 0.000 2.195 15 G HA2 -0.125 3.835 3.960 0.000 0.000 0.224 15 G HA3 -0.125 3.835 3.960 0.000 0.000 0.224 15 G C 0.498 175.395 174.900 -0.005 0.000 0.990 15 G CA -0.117 44.960 45.100 -0.039 0.000 0.639 15 G HN 1.293 nan 8.290 nan 0.000 0.514 16 G N 0.015 108.781 108.800 -0.057 0.000 2.528 16 G HA2 0.584 4.544 3.960 0.000 0.000 0.289 16 G HA3 0.584 4.544 3.960 0.000 0.000 0.289 16 G C 1.211 176.114 174.900 0.006 0.000 1.192 16 G CA 0.937 46.033 45.100 -0.006 0.000 0.921 16 G HN 1.195 nan 8.290 nan 0.000 0.512 17 S N -1.537 114.184 115.700 0.036 0.000 2.555 17 S HA 0.139 4.609 4.470 0.000 0.000 0.230 17 S C 1.130 175.730 174.600 0.001 0.000 0.978 17 S CA 0.692 58.903 58.200 0.019 0.000 0.934 17 S CB -0.392 62.825 63.200 0.028 0.000 0.766 17 S HN 1.235 nan 8.310 nan 0.000 0.533 18 S N 0.516 116.210 115.700 -0.011 0.000 2.720 18 S HA 0.535 5.005 4.470 0.000 0.000 0.287 18 S C 0.695 175.264 174.600 -0.052 0.000 1.168 18 S CA -0.569 57.616 58.200 -0.026 0.000 0.832 18 S CB 0.336 63.527 63.200 -0.016 0.000 1.166 18 S HN 0.435 nan 8.310 nan 0.000 0.493 19 I N -1.425 119.113 120.570 -0.054 0.000 3.176 19 I HA 0.160 4.330 4.170 0.000 0.000 0.275 19 I C 1.412 177.483 176.117 -0.076 0.000 1.298 19 I CA 0.469 61.724 61.300 -0.075 0.000 1.445 19 I CB -0.805 37.156 38.000 -0.065 0.000 1.075 19 I HN 0.484 nan 8.210 nan 0.000 0.482 20 c N 1.936 120.503 118.600 -0.055 0.000 2.576 20 c HA 0.196 4.766 4.570 0.000 0.000 0.267 20 c C 0.989 175.036 174.090 -0.072 0.000 1.364 20 c CA 0.091 56.392 56.329 -0.046 0.000 1.723 20 c CB -2.301 40.199 42.510 -0.017 0.000 1.778 20 c HN 0.693 nan 8.230 nan 0.000 0.572 21 E N -0.647 119.478 120.200 -0.124 0.000 2.372 21 E HA 0.596 4.946 4.350 0.000 0.000 0.279 21 E C -0.442 175.889 176.600 -0.448 0.000 0.946 21 E CA -0.246 56.016 56.400 -0.231 0.000 0.769 21 E CB 1.778 31.440 29.700 -0.063 0.000 1.230 21 E HN 0.149 nan 8.360 nan 0.000 0.442 22 G N 0.755 108.961 108.800 -0.990 0.000 2.369 22 G HA2 0.161 4.121 3.960 0.000 0.000 0.293 22 G HA3 0.161 4.121 3.960 0.000 0.000 0.293 22 G C -0.974 173.376 174.900 -0.916 0.000 1.301 22 G CA -0.503 43.983 45.100 -1.024 0.000 0.913 22 G HN 0.508 nan 8.290 nan 0.000 0.540 23 T N 0.504 114.784 114.554 -0.457 0.000 2.901 23 T HA 0.426 4.776 4.350 0.000 0.000 0.301 23 T C 0.818 175.409 174.700 -0.181 0.000 1.012 23 T CA -0.087 61.882 62.100 -0.218 0.000 1.135 23 T CB 1.199 70.036 68.868 -0.051 0.000 0.936 23 T HN 0.750 nan 8.240 nan 0.000 0.539 24 V N 4.577 124.409 119.914 -0.137 0.000 2.555 24 V HA 0.213 4.333 4.120 0.000 0.000 0.286 24 V C 0.560 176.676 176.094 0.036 0.000 1.044 24 V CA 0.009 62.277 62.300 -0.052 0.000 1.026 24 V CB 0.568 32.388 31.823 -0.005 0.000 0.981 24 V HN 0.822 nan 8.190 nan 0.000 0.480 25 E N 2.826 123.068 120.200 0.070 0.000 2.256 25 E HA 0.738 5.088 4.350 0.000 0.000 0.267 25 E C -1.118 175.719 176.600 0.395 0.000 0.892 25 E CA -0.641 55.876 56.400 0.195 0.000 0.775 25 E CB 2.642 32.416 29.700 0.124 0.000 1.207 25 E HN 0.584 nan 8.360 nan 0.000 0.420 26 V N -0.494 119.679 119.914 0.430 0.000 3.160 26 V HA 0.829 4.949 4.120 0.000 0.000 0.310 26 V C -0.770 175.365 176.094 0.068 0.000 1.181 26 V CA -1.059 61.431 62.300 0.318 0.000 1.047 26 V CB 2.200 34.113 31.823 0.151 0.000 1.068 26 V HN 0.848 nan 8.190 nan 0.000 0.441 27 R N 0.916 121.266 120.500 -0.250 0.000 2.604 27 R HA 0.524 4.864 4.340 0.000 0.000 0.261 27 R C -0.812 175.291 176.300 -0.329 0.000 1.080 27 R CA -0.455 55.363 56.100 -0.470 0.000 0.917 27 R CB 2.042 31.613 30.300 -1.216 0.000 1.252 27 R HN 0.911 nan 8.270 nan 0.000 0.456 28 Q N 1.980 121.649 119.800 -0.219 0.000 2.412 28 Q HA 0.383 4.723 4.340 0.000 0.000 0.203 28 Q C 0.195 176.103 176.000 -0.153 0.000 0.958 28 Q CA 0.269 55.983 55.803 -0.148 0.000 0.823 28 Q CB 0.692 29.390 28.738 -0.068 0.000 1.236 28 Q HN 0.783 nan 8.270 nan 0.000 0.580 29 G N 0.524 109.261 108.800 -0.106 0.000 3.161 29 G HA2 0.617 4.577 3.960 0.000 0.000 0.328 29 G HA3 0.617 4.577 3.960 0.000 0.000 0.328 29 G C -1.089 173.747 174.900 -0.107 0.000 1.037 29 G CA 0.368 45.410 45.100 -0.097 0.000 1.416 29 G HN 0.390 nan 8.290 nan 0.000 0.486 30 A N 1.872 124.591 122.820 -0.169 0.000 2.602 30 A HA 0.769 5.089 4.320 0.000 0.000 0.290 30 A C -0.359 177.113 177.584 -0.187 0.000 1.114 30 A CA -0.770 51.170 52.037 -0.161 0.000 0.683 30 A CB 1.078 19.977 19.000 -0.169 0.000 1.281 30 A HN 0.457 nan 8.150 nan 0.000 0.416 31 Q N -0.266 119.475 119.800 -0.098 0.000 2.417 31 Q HA 0.215 4.555 4.340 0.000 0.000 0.241 31 Q C -1.093 174.854 176.000 -0.088 0.000 1.008 31 Q CA 0.210 55.986 55.803 -0.045 0.000 0.901 31 Q CB 0.613 29.373 28.738 0.038 0.000 1.259 31 Q HN 0.636 nan 8.270 nan 0.000 0.489 32 W N 0.639 121.953 121.300 0.023 0.000 2.170 32 W HA 0.398 5.058 4.660 -0.000 0.000 0.336 32 W C 0.011 176.548 176.519 0.030 0.000 1.283 32 W CA -0.019 57.340 57.345 0.024 0.000 1.224 32 W CB 0.704 30.174 29.460 0.016 0.000 1.132 32 W HN 0.552 nan 8.180 nan 0.000 0.571 33 A N 1.692 124.691 122.820 0.298 0.000 2.587 33 A HA 0.817 5.137 4.320 0.000 0.000 0.293 33 A C -0.836 176.866 177.584 0.196 0.000 1.087 33 A CA -0.836 51.317 52.037 0.193 0.000 0.692 33 A CB 0.602 19.684 19.000 0.137 0.000 1.291 33 A HN 0.886 nan 8.150 nan 0.000 0.407 34 A N 0.246 123.154 122.820 0.146 0.000 2.483 34 A HA 0.462 4.782 4.320 0.000 0.000 0.238 34 A C 0.048 177.721 177.584 0.149 0.000 1.070 34 A CA 0.049 52.164 52.037 0.130 0.000 0.770 34 A CB -0.167 18.893 19.000 0.101 0.000 1.008 34 A HN 1.793 nan 8.150 nan 0.000 0.497 35 L N 2.688 124.002 121.223 0.152 0.000 2.305 35 L HA 0.454 4.794 4.340 0.000 0.000 0.281 35 L C -0.256 176.729 176.870 0.192 0.000 1.085 35 L CA -0.076 54.868 54.840 0.174 0.000 0.813 35 L CB 0.547 42.724 42.059 0.197 0.000 1.157 35 L HN 0.676 nan 8.230 nan 0.000 0.436 36 c N 4.238 122.979 118.600 0.236 0.000 2.350 36 c HA 0.573 5.143 4.570 0.000 0.000 0.348 36 c C 0.025 174.310 174.090 0.325 0.000 1.260 36 c CA -0.780 55.715 56.329 0.277 0.000 1.966 36 c CB 0.553 43.263 42.510 0.333 0.000 2.380 36 c HN 0.780 nan 8.230 nan 0.000 0.535 37 D N 0.421 121.001 120.400 0.300 0.000 2.547 37 D HA 0.683 5.324 4.640 0.000 0.000 0.231 37 D C -0.717 175.754 176.300 0.284 0.000 1.099 37 D CA 0.178 54.363 54.000 0.307 0.000 0.901 37 D CB 2.536 43.570 40.800 0.390 0.000 1.478 37 D HN 0.762 nan 8.370 nan 0.000 0.471 44 S N 2.075 117.705 115.700 -0.116 0.000 2.469 44 S HA 0.118 4.588 4.470 0.000 0.000 0.238 44 S C 1.581 176.062 174.600 -0.199 0.000 0.998 44 S CA 1.079 59.219 58.200 -0.101 0.000 0.957 44 S CB -0.506 62.781 63.200 0.145 0.000 0.764 44 S HN 0.530 nan 8.310 nan 0.000 0.514 45 L N 1.012 122.099 121.223 -0.227 0.000 1.990 45 L HA -0.208 4.132 4.340 0.000 0.000 0.213 45 L C 2.710 179.393 176.870 -0.311 0.000 1.072 45 L CA 1.816 56.529 54.840 -0.213 0.000 0.755 45 L CB -0.484 41.465 42.059 -0.183 0.000 0.889 45 L HN 0.312 nan 8.230 nan 0.000 0.432 46 R N -0.347 119.814 120.500 -0.566 0.000 2.096 46 R HA -0.195 4.145 4.340 0.000 0.000 0.235 46 R C 2.105 178.085 176.300 -0.532 0.000 1.127 46 R CA 1.805 57.494 56.100 -0.686 0.000 0.968 46 R CB -0.357 29.306 30.300 -1.061 0.000 0.861 46 R HN 0.403 nan 8.270 nan 0.000 0.440 47 W N 0.449 121.647 121.300 -0.169 0.000 2.476 47 W HA 0.012 4.672 4.660 -0.000 0.000 0.281 47 W C 2.140 178.610 176.519 -0.082 0.000 1.230 47 W CA 0.132 57.383 57.345 -0.157 0.000 1.287 47 W CB -0.020 29.275 29.460 -0.274 0.000 1.108 47 W HN 0.223 nan 8.180 nan 0.000 0.567 48 E N 1.408 121.658 120.200 0.084 0.000 2.077 48 E HA -0.216 4.134 4.350 0.000 0.000 0.193 48 E C 1.918 178.537 176.600 0.032 0.000 0.989 48 E CA 1.612 58.047 56.400 0.058 0.000 0.800 48 E CB -0.255 29.457 29.700 0.020 0.000 0.746 48 E HN 0.103 nan 8.360 nan 0.000 0.452 49 E N -0.053 120.140 120.200 -0.011 0.000 2.058 49 E HA -0.159 4.191 4.350 0.000 0.000 0.194 49 E C 2.228 178.846 176.600 0.030 0.000 0.997 49 E CA 1.478 57.872 56.400 -0.010 0.000 0.801 49 E CB -0.258 29.412 29.700 -0.050 0.000 0.746 49 E HN 0.224 nan 8.360 nan 0.000 0.450 50 V N 0.967 120.924 119.914 0.072 0.000 2.332 50 V HA -0.314 3.806 4.120 0.000 0.000 0.248 50 V C 2.601 178.742 176.094 0.079 0.000 1.055 50 V CA 1.664 64.030 62.300 0.109 0.000 1.038 50 V CB -0.583 31.372 31.823 0.219 0.000 0.651 50 V HN 0.357 nan 8.190 nan 0.000 0.450 51 c N -0.284 118.365 118.600 0.082 0.000 2.432 51 c HA -0.110 4.460 4.570 0.000 0.000 0.277 51 c C 2.862 176.974 174.090 0.035 0.000 1.249 51 c CA 0.669 57.029 56.329 0.052 0.000 1.725 51 c CB -1.167 41.381 42.510 0.063 0.000 2.028 51 c HN 0.477 nan 8.230 nan 0.000 0.477 52 R N 0.776 121.297 120.500 0.035 0.000 2.148 52 R HA -0.050 4.290 4.340 0.000 0.000 0.223 52 R C 1.985 178.298 176.300 0.021 0.000 1.088 52 R CA 0.689 56.803 56.100 0.024 0.000 0.985 52 R CB -0.799 29.512 30.300 0.018 0.000 0.880 52 R HN 0.692 nan 8.270 nan 0.000 0.451 53 E N 0.838 121.054 120.200 0.027 0.000 2.204 53 E HA -0.158 4.192 4.350 0.000 0.000 0.194 53 E C 1.008 177.626 176.600 0.029 0.000 0.989 53 E CA 0.750 57.168 56.400 0.030 0.000 0.824 53 E CB 0.323 30.048 29.700 0.042 0.000 0.756 53 E HN 0.164 nan 8.360 nan 0.000 0.477 54 Q N -0.007 119.807 119.800 0.023 0.000 2.472 54 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 54 Q C 0.599 176.603 176.000 0.007 0.000 0.958 54 Q CA 0.905 56.713 55.803 0.009 0.000 0.932 54 Q CB -0.032 28.702 28.738 -0.005 0.000 1.007 54 Q HN 0.489 nan 8.270 nan 0.000 0.508 55 Q N -1.522 118.284 119.800 0.011 0.000 2.503 55 Q HA -0.203 4.137 4.340 0.000 0.000 0.267 55 Q C -0.996 175.008 176.000 0.007 0.000 1.030 55 Q CA 0.354 56.162 55.803 0.009 0.000 1.041 55 Q CB -1.676 27.067 28.738 0.008 0.000 1.406 55 Q HN 0.420 nan 8.270 nan 0.000 0.524 56 c N -1.151 117.454 118.600 0.008 0.000 2.534 56 c HA 0.878 5.448 4.570 0.000 0.000 0.398 56 c C 1.663 175.763 174.090 0.016 0.000 1.609 56 c CA -0.218 56.117 56.329 0.009 0.000 1.916 56 c CB 0.655 43.169 42.510 0.006 0.000 1.954 56 c HN 0.701 nan 8.230 nan 0.000 0.508 57 G N 0.291 109.103 108.800 0.019 0.000 2.510 57 G HA2 0.452 4.412 3.960 0.000 0.000 0.280 57 G HA3 0.452 4.412 3.960 0.000 0.000 0.280 57 G C -0.214 174.707 174.900 0.035 0.000 1.386 57 G CA -0.084 45.031 45.100 0.024 0.000 1.047 57 G HN 0.745 nan 8.290 nan 0.000 0.527 58 S N -1.720 114.005 115.700 0.041 0.000 2.593 58 S HA 0.224 4.694 4.470 0.000 0.000 0.269 58 S C 0.382 175.028 174.600 0.076 0.000 1.334 58 S CA -0.487 57.747 58.200 0.056 0.000 1.015 58 S CB 1.627 64.859 63.200 0.054 0.000 0.912 58 S HN 0.621 nan 8.310 nan 0.000 0.541 59 V N 2.443 122.421 119.914 0.107 0.000 2.599 59 V HA 0.070 4.191 4.120 0.000 0.000 0.300 59 V C 0.882 177.063 176.094 0.145 0.000 1.034 59 V CA 0.703 63.093 62.300 0.149 0.000 1.115 59 V CB 0.161 32.124 31.823 0.232 0.000 0.934 59 V HN 1.031 nan 8.190 nan 0.000 0.485 60 N N 3.878 122.655 118.700 0.129 0.000 2.250 60 N HA 0.205 4.945 4.740 0.000 0.000 0.190 60 N C -0.056 175.520 175.510 0.110 0.000 1.116 60 N CA 0.213 53.331 53.050 0.113 0.000 0.881 60 N CB 0.553 39.084 38.487 0.072 0.000 1.006 60 N HN 0.829 nan 8.380 nan 0.000 0.491 61 S N -1.225 114.563 115.700 0.146 0.000 2.627 61 S HA 0.484 4.954 4.470 0.000 0.000 0.268 61 S C -1.827 172.867 174.600 0.158 0.000 1.130 61 S CA -0.982 57.248 58.200 0.050 0.000 0.819 61 S CB 0.651 63.840 63.200 -0.019 0.000 1.100 61 S HN 0.356 nan 8.310 nan 0.000 0.465 62 Y N -1.342 118.950 120.300 -0.015 0.000 2.624 62 Y HA 0.862 5.412 4.550 0.000 0.000 0.334 62 Y C -0.879 174.987 175.900 -0.056 0.000 1.155 62 Y CA -1.096 56.942 58.100 -0.103 0.000 1.046 62 Y CB 0.916 39.146 38.460 -0.383 0.000 1.316 62 Y HN 1.161 nan 8.280 nan 0.000 0.457 63 R N 0.625 121.167 120.500 0.071 0.000 2.626 63 R HA 0.824 5.164 4.340 0.000 0.000 0.274 63 R C -2.268 174.071 176.300 0.064 0.000 1.031 63 R CA -1.036 55.074 56.100 0.017 0.000 0.898 63 R CB 2.100 32.370 30.300 -0.049 0.000 1.222 63 R HN 0.576 nan 8.270 nan 0.000 0.455 64 V N 4.300 124.258 119.914 0.073 0.000 2.530 64 V HA 0.301 4.421 4.120 0.000 0.000 0.282 64 V C 0.227 176.357 176.094 0.060 0.000 1.048 64 V CA -0.329 62.021 62.300 0.084 0.000 0.997 64 V CB 0.984 32.872 31.823 0.108 0.000 0.987 64 V HN 0.549 nan 8.190 nan 0.000 0.477 65 L N 3.946 125.209 121.223 0.067 0.000 2.330 65 L HA 0.623 4.963 4.340 0.000 0.000 0.271 65 L C 0.370 177.279 176.870 0.065 0.000 1.013 65 L CA -0.681 54.194 54.840 0.057 0.000 0.816 65 L CB 1.597 43.698 42.059 0.070 0.000 1.287 65 L HN 0.628 nan 8.230 nan 0.000 0.435 66 D N -0.462 119.970 120.400 0.054 0.000 3.028 66 D HA -0.159 4.481 4.640 0.000 0.000 0.207 66 D C 0.359 176.710 176.300 0.086 0.000 1.100 66 D CA 1.197 55.232 54.000 0.059 0.000 0.995 66 D CB -1.267 39.566 40.800 0.056 0.000 1.108 66 D HN 0.711 nan 8.370 nan 0.000 0.421 67 A N 0.036 122.911 122.820 0.092 0.000 2.587 67 A HA 0.408 4.728 4.320 0.000 0.000 0.235 67 A C 1.862 179.531 177.584 0.142 0.000 1.044 67 A CA 1.705 53.812 52.037 0.116 0.000 0.754 67 A CB -0.029 19.020 19.000 0.082 0.000 0.968 67 A HN 1.329 nan 8.150 nan 0.000 0.509 68 G N 1.344 110.289 108.800 0.242 0.000 2.159 68 G HA2 -0.203 3.757 3.960 0.000 0.000 0.256 68 G HA3 -0.203 3.757 3.960 0.000 0.000 0.256 68 G C -0.054 175.020 174.900 0.291 0.000 0.977 68 G CA 0.532 45.815 45.100 0.305 0.000 0.652 68 G HN 1.147 nan 8.290 nan 0.000 0.531 69 D N 0.412 120.891 120.400 0.132 0.000 2.412 69 D HA 0.475 5.115 4.640 0.000 0.000 0.224 69 D C -0.494 175.532 176.300 -0.456 0.000 1.093 69 D CA -2.199 51.751 54.000 -0.083 0.000 0.850 69 D CB 1.588 42.364 40.800 -0.041 0.000 1.046 69 D HN 0.121 nan 8.370 nan 0.000 0.507 70 P HA -0.077 nan 4.420 nan 0.000 0.226 70 P C 1.006 177.995 177.300 -0.518 0.000 1.153 70 P CA 0.848 63.246 63.100 -1.169 0.000 0.777 70 P CB -0.012 31.284 31.700 -0.673 0.000 0.794 71 T N -4.632 109.752 114.554 -0.283 0.000 3.129 71 T HA 0.074 4.424 4.350 0.000 0.000 0.251 71 T C 0.973 175.611 174.700 -0.103 0.000 1.117 71 T CA -0.146 61.863 62.100 -0.152 0.000 1.034 71 T CB -0.709 68.105 68.868 -0.090 0.000 0.968 71 T HN -0.040 nan 8.240 nan 0.000 0.526 72 S N 2.045 117.676 115.700 -0.114 0.000 2.455 72 S HA 0.456 4.926 4.470 0.000 0.000 0.278 72 S C 0.010 174.603 174.600 -0.012 0.000 1.216 72 S CA -0.964 57.213 58.200 -0.038 0.000 1.055 72 S CB 0.030 63.221 63.200 -0.015 0.000 0.939 72 S HN 0.703 nan 8.310 nan 0.000 0.494 73 R N 3.054 123.566 120.500 0.019 0.000 2.888 73 R HA 0.984 5.324 4.340 0.000 0.000 0.266 73 R C 0.487 176.834 176.300 0.077 0.000 1.020 73 R CA -0.817 55.310 56.100 0.046 0.000 0.963 73 R CB 1.036 31.358 30.300 0.036 0.000 1.197 73 R HN 0.688 nan 8.270 nan 0.000 0.481 74 G N 0.003 108.864 108.800 0.101 0.000 2.435 74 G HA2 0.366 4.326 3.960 0.000 0.000 0.228 74 G HA3 0.366 4.326 3.960 0.000 0.000 0.228 74 G C -1.810 173.185 174.900 0.159 0.000 1.198 74 G CA -0.954 44.222 45.100 0.127 0.000 0.948 74 G HN 0.345 nan 8.290 nan 0.000 0.487 75 L N -0.096 121.238 121.223 0.184 0.000 2.333 75 L HA 0.846 5.186 4.340 0.000 0.000 0.263 75 L C -1.252 175.779 176.870 0.267 0.000 1.014 75 L CA -0.874 54.094 54.840 0.214 0.000 0.820 75 L CB 2.470 44.619 42.059 0.151 0.000 1.352 75 L HN 0.625 nan 8.230 nan 0.000 0.421 76 F N 1.456 121.445 119.950 0.064 0.000 2.601 76 F HA 0.629 5.156 4.527 0.000 0.000 0.309 76 F C -1.224 174.488 175.800 -0.146 0.000 1.089 76 F CA -0.787 57.215 58.000 0.003 0.000 0.940 76 F CB 1.802 40.842 39.000 0.066 0.000 1.273 76 F HN 0.485 nan 8.300 nan 0.000 0.450 77 c N 7.572 125.563 118.600 -1.015 0.000 2.442 77 c HA 0.599 5.169 4.570 0.000 0.000 0.335 77 c C -2.629 170.739 174.090 -1.204 0.000 1.134 77 c CA -1.663 54.148 56.329 -0.864 0.000 1.344 77 c CB 1.200 43.451 42.510 -0.432 0.000 1.956 77 c HN 0.626 nan 8.230 nan 0.000 0.438 78 P HA 0.355 nan 4.420 nan 0.000 0.219 78 P C -0.953 175.784 177.300 -0.938 0.000 1.832 78 P CA 0.424 62.908 63.100 -1.027 0.000 1.014 78 P CB -0.565 30.541 31.700 -0.990 0.000 1.939 79 H N -1.009 117.808 119.070 -0.422 0.000 3.139 79 H HA 0.096 4.652 4.556 0.000 0.000 0.325 79 H C 0.692 175.846 175.328 -0.290 0.000 1.146 79 H CA -0.527 55.342 56.048 -0.297 0.000 1.351 79 H CB 1.317 30.911 29.762 -0.279 0.000 2.005 79 H HN -0.109 nan 8.280 nan 0.000 0.517 80 Q N 1.517 121.255 119.800 -0.103 0.000 2.077 80 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 80 Q C -0.301 175.564 176.000 -0.225 0.000 0.989 80 Q CA 1.758 57.455 55.803 -0.177 0.000 0.853 80 Q CB 0.244 28.896 28.738 -0.144 0.000 0.907 80 Q HN 0.456 nan 8.270 nan 0.000 0.418 81 K N -0.113 120.182 120.400 -0.174 0.000 2.182 81 K HA 0.128 4.448 4.320 0.000 0.000 0.262 81 K C 0.612 177.119 176.600 -0.156 0.000 0.957 81 K CA -0.570 55.607 56.287 -0.184 0.000 0.842 81 K CB 1.327 33.738 32.500 -0.149 0.000 1.099 81 K HN -0.024 nan 8.250 nan 0.000 0.438 82 L N 2.001 123.132 121.223 -0.154 0.000 2.013 82 L HA -0.249 4.091 4.340 0.000 0.000 0.212 82 L C 2.326 179.150 176.870 -0.077 0.000 1.073 82 L CA 2.025 56.802 54.840 -0.105 0.000 0.753 82 L CB -0.993 41.024 42.059 -0.070 0.000 0.890 82 L HN 0.823 nan 8.230 nan 0.000 0.432 83 S N -1.261 114.395 115.700 -0.073 0.000 2.571 83 S HA -0.186 4.284 4.470 0.000 0.000 0.245 83 S C 1.263 175.827 174.600 -0.060 0.000 0.976 83 S CA 0.866 59.034 58.200 -0.054 0.000 0.954 83 S CB -0.430 62.740 63.200 -0.050 0.000 0.756 83 S HN 0.667 nan 8.310 nan 0.000 0.535 84 Q N -0.363 119.373 119.800 -0.108 0.000 2.165 84 Q HA 0.337 4.677 4.340 0.000 0.000 0.245 84 Q C -1.008 174.827 176.000 -0.275 0.000 0.841 84 Q CA -0.363 55.328 55.803 -0.187 0.000 1.078 84 Q CB 0.591 29.163 28.738 -0.276 0.000 1.169 84 Q HN 0.459 nan 8.270 nan 0.000 0.475 85 c N 0.726 119.275 118.600 -0.085 0.000 2.255 85 c HA 0.268 4.838 4.570 0.000 0.000 0.326 85 c C 1.414 175.588 174.090 0.140 0.000 1.258 85 c CA -0.341 55.977 56.329 -0.018 0.000 1.676 85 c CB -0.308 42.184 42.510 -0.029 0.000 2.314 85 c HN 0.662 nan 8.230 nan 0.000 0.509 86 H N 1.109 120.162 119.070 -0.029 0.000 2.502 86 H HA 0.012 4.568 4.556 0.000 0.000 0.283 86 H C 0.463 175.812 175.328 0.035 0.000 1.015 86 H CA 0.557 56.605 56.048 -0.000 0.000 1.298 86 H CB 0.605 30.373 29.762 0.011 0.000 1.411 86 H HN 0.655 nan 8.280 nan 0.000 0.556 87 E N 0.581 120.887 120.200 0.178 0.000 2.335 87 E HA 0.300 4.650 4.350 0.000 0.000 0.280 87 E C -1.745 174.932 176.600 0.128 0.000 0.918 87 E CA -0.491 56.012 56.400 0.172 0.000 0.765 87 E CB 1.309 31.163 29.700 0.257 0.000 1.218 87 E HN 0.066 nan 8.360 nan 0.000 0.425 88 L N 3.017 124.317 121.223 0.129 0.000 2.357 88 L HA 0.614 4.954 4.340 0.000 0.000 0.273 88 L C -0.416 176.668 176.870 0.357 0.000 1.080 88 L CA -0.811 54.100 54.840 0.118 0.000 0.803 88 L CB 0.706 42.813 42.059 0.079 0.000 1.174 88 L HN 0.455 nan 8.230 nan 0.000 0.443 89 W N 0.813 122.198 121.300 0.142 0.000 2.570 89 W HA 0.448 5.108 4.660 -0.000 0.000 0.337 89 W C -0.057 176.559 176.519 0.161 0.000 1.067 89 W CA -1.061 56.380 57.345 0.160 0.000 1.229 89 W CB 0.665 30.269 29.460 0.239 0.000 1.355 89 W HN 0.411 nan 8.180 nan 0.000 0.555 90 E N 1.464 121.856 120.200 0.321 0.000 2.313 90 E HA 0.307 4.657 4.350 0.000 0.000 0.276 90 E C -0.186 176.519 176.600 0.174 0.000 1.031 90 E CA -0.584 55.938 56.400 0.205 0.000 0.857 90 E CB 1.389 31.161 29.700 0.120 0.000 1.040 90 E HN 0.204 nan 8.360 nan 0.000 0.408 91 R N 3.178 123.762 120.500 0.140 0.000 2.412 91 R HA 0.186 4.526 4.340 0.000 0.000 0.304 91 R C -0.371 175.972 176.300 0.070 0.000 1.066 91 R CA -0.337 55.806 56.100 0.072 0.000 0.923 91 R CB 0.291 30.612 30.300 0.035 0.000 1.156 91 R HN 0.411 nan 8.270 nan 0.000 0.513 92 N N 1.266 119.997 118.700 0.050 0.000 2.383 92 N HA 0.004 4.744 4.740 0.000 0.000 0.192 92 N C -0.790 174.725 175.510 0.009 0.000 1.141 92 N CA 0.412 53.482 53.050 0.033 0.000 0.851 92 N CB 0.726 39.229 38.487 0.027 0.000 0.976 92 N HN 0.647 nan 8.380 nan 0.000 0.465 93 S N -1.829 113.884 115.700 0.023 0.000 2.547 93 S HA 0.364 4.834 4.470 0.000 0.000 0.270 93 S C -0.629 174.006 174.600 0.058 0.000 1.150 93 S CA -0.720 57.454 58.200 -0.043 0.000 0.850 93 S CB 1.102 64.265 63.200 -0.062 0.000 1.118 93 S HN 0.130 nan 8.310 nan 0.000 0.461 94 Y N -1.970 118.339 120.300 0.016 0.000 3.825 94 Y HA -0.233 4.317 4.550 0.000 0.000 0.221 94 Y C 0.880 176.795 175.900 0.025 0.000 1.195 94 Y CA 0.363 58.473 58.100 0.017 0.000 1.699 94 Y CB -2.236 36.227 38.460 0.006 0.000 1.531 94 Y HN 1.032 nan 8.280 nan 0.000 0.640 95 c N 2.465 121.142 118.600 0.128 0.000 2.627 95 c HA 0.353 4.923 4.570 0.000 0.000 0.404 95 c C 0.830 174.999 174.090 0.132 0.000 1.340 95 c CA -0.694 55.711 56.329 0.127 0.000 1.758 95 c CB -0.452 42.123 42.510 0.108 0.000 2.501 95 c HN 0.333 nan 8.230 nan 0.000 0.588 96 K N 5.682 126.171 120.400 0.149 0.000 2.285 96 K HA 0.271 4.591 4.320 0.000 0.000 0.286 96 K C 0.172 176.854 176.600 0.138 0.000 1.072 96 K CA 0.035 56.404 56.287 0.138 0.000 0.913 96 K CB 0.907 33.493 32.500 0.144 0.000 1.067 96 K HN 0.694 nan 8.250 nan 0.000 0.479 97 K N 1.014 121.479 120.400 0.109 0.000 2.179 97 K HA 0.500 4.820 4.320 0.000 0.000 0.238 97 K C -0.423 176.215 176.600 0.063 0.000 1.033 97 K CA -0.820 55.523 56.287 0.093 0.000 0.926 97 K CB 1.100 33.646 32.500 0.077 0.000 1.151 97 K HN 0.140 nan 8.250 nan 0.000 0.492 98 V N 1.424 121.336 119.914 -0.003 0.000 2.686 98 V HA 0.294 4.414 4.120 0.000 0.000 0.306 98 V C -1.401 174.628 176.094 -0.109 0.000 1.065 98 V CA -0.841 61.389 62.300 -0.117 0.000 0.894 98 V CB 1.449 33.017 31.823 -0.424 0.000 1.004 98 V HN 0.589 nan 8.190 nan 0.000 0.424 99 F N 4.883 124.723 119.950 -0.184 0.000 2.388 99 F HA 0.742 5.270 4.527 0.000 0.000 0.358 99 F C -0.365 175.324 175.800 -0.185 0.000 1.122 99 F CA -0.380 57.531 58.000 -0.148 0.000 1.056 99 F CB 1.339 40.286 39.000 -0.088 0.000 1.155 99 F HN 0.285 nan 8.300 nan 0.000 0.461 100 V N 4.472 124.184 119.914 -0.337 0.000 2.513 100 V HA 0.460 4.580 4.120 0.000 0.000 0.299 100 V C -0.193 175.819 176.094 -0.136 0.000 1.035 100 V CA -0.613 61.571 62.300 -0.193 0.000 0.889 100 V CB 2.004 33.660 31.823 -0.278 0.000 0.988 100 V HN 0.773 nan 8.190 nan 0.000 0.440 101 T N 3.525 118.119 114.554 0.067 0.000 2.809 101 T HA 0.479 4.829 4.350 0.000 0.000 0.284 101 T C -0.456 174.284 174.700 0.067 0.000 0.992 101 T CA -0.424 61.723 62.100 0.078 0.000 0.957 101 T CB 0.497 69.482 68.868 0.195 0.000 0.942 101 T HN 0.693 nan 8.240 nan 0.000 0.439 102 c N 4.478 123.098 118.600 0.033 0.000 2.351 102 c HA 0.541 5.111 4.570 0.000 0.000 0.359 102 c C 0.854 174.967 174.090 0.039 0.000 1.193 102 c CA -0.981 55.374 56.329 0.044 0.000 2.270 102 c CB 0.999 43.524 42.510 0.025 0.000 2.369 102 c HN 0.877 nan 8.230 nan 0.000 0.553 103 Q N 1.226 121.050 119.800 0.041 0.000 2.421 103 Q HA 0.100 4.441 4.340 0.000 0.000 0.255 103 Q C -0.094 175.919 176.000 0.022 0.000 1.013 103 Q CA -0.005 55.816 55.803 0.031 0.000 0.895 103 Q CB 0.502 29.259 28.738 0.031 0.000 1.271 103 Q HN 0.611 nan 8.270 nan 0.000 0.460 104 D N 0.000 120.410 120.400 0.017 0.000 6.856 104 D HA 0.000 4.640 4.640 0.000 0.000 0.175 104 D CA 0.000 54.007 54.000 0.011 0.000 0.868 104 D CB 0.000 40.806 40.800 0.010 0.000 0.688 104 D HN 0.000 nan 8.370 nan 0.000 0.683