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 1psp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPAAcRcSRQ DPKNRVNcGF PGITSDQcFT SGccFDSQVP GVPWcFKPLP DATA SEQUENCE AQESEEcVMQ VSARKNcGYP GISPEDcAAR NccFSDTIPE VPWcFFPMSV DATA SEQUENCE EDcHY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.054 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 2 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 3 P HA 0.140 nan 4.420 nan 0.000 0.271 3 P C -0.343 177.072 177.300 0.191 0.000 1.216 3 P CA -0.386 62.790 63.100 0.126 0.000 0.776 3 P CB 1.053 32.826 31.700 0.120 0.000 0.881 4 A N 2.457 125.343 122.820 0.110 0.000 2.448 4 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 4 A C 1.671 179.237 177.584 -0.031 0.000 1.080 4 A CA 0.316 52.388 52.037 0.058 0.000 0.779 4 A CB -0.261 18.741 19.000 0.005 0.000 1.026 4 A HN 0.646 nan 8.150 nan 0.000 0.499 5 A N 0.221 122.867 122.820 -0.289 0.000 1.972 5 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 5 A C 2.033 179.457 177.584 -0.267 0.000 1.169 5 A CA 2.020 53.692 52.037 -0.608 0.000 0.635 5 A CB -1.152 17.294 19.000 -0.923 0.000 0.810 5 A HN 0.936 nan 8.150 nan 0.000 0.446 6 c N -0.570 117.932 118.600 -0.165 0.000 2.432 6 c HA -0.024 4.546 4.570 -0.000 0.000 0.280 6 c C 2.534 176.601 174.090 -0.038 0.000 1.353 6 c CA 0.623 56.891 56.329 -0.102 0.000 1.766 6 c CB -1.400 41.072 42.510 -0.064 0.000 1.924 6 c HN 0.582 nan 8.230 nan 0.000 0.509 7 R N -0.189 120.305 120.500 -0.009 0.000 2.293 7 R HA -0.076 4.264 4.340 -0.000 0.000 0.219 7 R C 1.495 177.844 176.300 0.082 0.000 1.091 7 R CA 1.181 57.303 56.100 0.036 0.000 1.004 7 R CB -0.392 29.934 30.300 0.043 0.000 0.865 7 R HN 0.594 nan 8.270 nan 0.000 0.469 8 c N -2.303 116.349 118.600 0.087 0.000 2.503 8 c HA 0.134 4.704 4.570 -0.000 0.000 0.344 8 c C 2.696 176.905 174.090 0.198 0.000 1.610 8 c CA 0.095 56.550 56.329 0.210 0.000 2.351 8 c CB -0.281 42.362 42.510 0.222 0.000 2.044 8 c HN 0.486 nan 8.230 nan 0.000 0.680 9 S N 0.948 116.645 115.700 -0.005 0.000 2.381 9 S HA -0.268 4.202 4.470 -0.000 0.000 0.230 9 S C 1.735 176.274 174.600 -0.102 0.000 1.052 9 S CA 1.819 59.899 58.200 -0.199 0.000 1.068 9 S CB -0.394 62.566 63.200 -0.401 0.000 0.918 9 S HN 0.580 nan 8.310 nan 0.000 0.448 10 R N 0.761 121.234 120.500 -0.045 0.000 2.319 10 R HA 0.215 4.555 4.340 -0.000 0.000 0.204 10 R C 0.357 176.656 176.300 -0.002 0.000 0.954 10 R CA 0.126 56.209 56.100 -0.029 0.000 1.066 10 R CB 0.133 30.421 30.300 -0.021 0.000 0.991 10 R HN 0.607 nan 8.270 nan 0.000 0.486 11 Q N 0.152 119.967 119.800 0.026 0.000 2.222 11 Q HA 0.097 4.437 4.340 -0.000 0.000 0.252 11 Q C -0.970 175.006 176.000 -0.040 0.000 0.926 11 Q CA -0.664 55.147 55.803 0.013 0.000 0.899 11 Q CB 1.548 30.323 28.738 0.061 0.000 1.250 11 Q HN -0.067 nan 8.270 nan 0.000 0.441 12 D N 1.634 122.004 120.400 -0.051 0.000 2.351 12 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 12 D C -1.825 174.407 176.300 -0.114 0.000 1.137 12 D CA -1.925 52.037 54.000 -0.064 0.000 0.879 12 D CB 1.311 42.083 40.800 -0.046 0.000 1.181 12 D HN 0.149 nan 8.370 nan 0.000 0.448 13 P HA -0.154 nan 4.420 nan 0.000 0.216 13 P C 0.422 177.636 177.300 -0.144 0.000 1.150 13 P CA 1.565 64.558 63.100 -0.179 0.000 0.843 13 P CB 0.226 31.852 31.700 -0.123 0.000 0.787 14 K N -1.200 119.146 120.400 -0.089 0.000 2.504 14 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 14 K C 0.744 177.305 176.600 -0.064 0.000 1.036 14 K CA 0.850 57.097 56.287 -0.067 0.000 0.984 14 K CB -0.620 31.854 32.500 -0.043 0.000 0.788 14 K HN 0.295 nan 8.250 nan 0.000 0.488 15 N N 0.482 119.137 118.700 -0.075 0.000 2.273 15 N HA 0.085 4.825 4.740 -0.000 0.000 0.231 15 N C -0.682 174.795 175.510 -0.055 0.000 1.134 15 N CA -0.306 52.713 53.050 -0.052 0.000 0.856 15 N CB 0.555 39.023 38.487 -0.033 0.000 1.068 15 N HN -0.045 nan 8.380 nan 0.000 0.510 16 R N 0.944 121.373 120.500 -0.118 0.000 2.491 16 R HA 0.245 4.585 4.340 -0.000 0.000 0.283 16 R C -0.573 175.727 176.300 0.001 0.000 1.072 16 R CA -0.074 55.950 56.100 -0.127 0.000 1.048 16 R CB 1.108 31.159 30.300 -0.415 0.000 0.983 16 R HN -0.067 nan 8.270 nan 0.000 0.450 17 V N 3.815 123.790 119.914 0.101 0.000 2.357 17 V HA 0.081 4.201 4.120 -0.000 0.000 0.284 17 V C 0.247 176.425 176.094 0.139 0.000 1.018 17 V CA -0.944 61.412 62.300 0.094 0.000 0.841 17 V CB 1.228 33.098 31.823 0.079 0.000 0.991 17 V HN 0.775 nan 8.190 nan 0.000 0.437 18 N N 2.384 121.144 118.700 0.101 0.000 2.073 18 N HA -0.043 4.697 4.740 -0.000 0.000 0.276 18 N C -0.434 175.129 175.510 0.089 0.000 1.253 18 N CA 0.880 53.989 53.050 0.099 0.000 0.815 18 N CB 0.175 38.696 38.487 0.057 0.000 1.051 18 N HN 0.879 nan 8.380 nan 0.000 0.477 19 c N 2.428 121.076 118.600 0.079 0.000 2.898 19 c HA 0.892 5.462 4.570 -0.000 0.000 0.304 19 c C 0.185 174.269 174.090 -0.010 0.000 1.237 19 c CA 0.791 57.141 56.329 0.036 0.000 1.529 19 c CB 0.409 42.928 42.510 0.016 0.000 2.021 19 c HN 1.130 nan 8.230 nan 0.000 0.474 20 G N 3.098 111.884 108.800 -0.024 0.000 2.758 20 G HA2 0.128 4.087 3.960 -0.000 0.000 0.686 20 G HA3 0.128 4.087 3.960 -0.000 0.000 0.686 20 G C -0.773 174.079 174.900 -0.081 0.000 1.389 20 G CA -0.139 44.880 45.100 -0.135 0.000 0.845 20 G HN 1.906 nan 8.290 nan 0.000 0.572 21 F N -0.008 119.954 119.950 0.020 0.000 2.375 21 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 21 F C -1.227 174.582 175.800 0.016 0.000 1.176 21 F CA -2.318 55.691 58.000 0.014 0.000 1.142 21 F CB -0.134 38.870 39.000 0.007 0.000 1.275 21 F HN 0.471 nan 8.300 nan 0.000 0.544 22 P HA 0.226 nan 4.420 nan 0.000 0.276 22 P C 0.418 177.790 177.300 0.120 0.000 1.243 22 P CA 0.516 63.663 63.100 0.077 0.000 0.768 22 P CB 1.141 32.882 31.700 0.067 0.000 0.856 23 G N 3.043 111.852 108.800 0.016 0.000 2.141 23 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 23 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 23 G C 0.121 175.008 174.900 -0.022 0.000 0.982 23 G CA -0.137 44.983 45.100 0.033 0.000 0.662 23 G HN 0.639 nan 8.290 nan 0.000 0.527 24 I N 2.241 122.637 120.570 -0.291 0.000 2.754 24 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 24 I C 1.436 177.398 176.117 -0.257 0.000 1.166 24 I CA 0.537 61.509 61.300 -0.547 0.000 1.417 24 I CB 0.777 38.139 38.000 -1.064 0.000 1.382 24 I HN 0.399 nan 8.210 nan 0.000 0.588 25 T N 2.298 116.718 114.554 -0.223 0.000 2.810 25 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 25 T C 1.166 175.559 174.700 -0.512 0.000 0.973 25 T CA -0.234 61.705 62.100 -0.269 0.000 0.949 25 T CB 1.374 70.145 68.868 -0.161 0.000 1.075 25 T HN 0.679 nan 8.240 nan 0.000 0.537 26 S N 0.989 116.218 115.700 -0.785 0.000 2.369 26 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 26 S C 1.742 176.093 174.600 -0.414 0.000 1.043 26 S CA 1.780 59.386 58.200 -0.990 0.000 1.074 26 S CB -0.742 62.085 63.200 -0.622 0.000 0.962 26 S HN 0.814 nan 8.310 nan 0.000 0.433 27 D N 1.280 121.566 120.400 -0.190 0.000 2.117 27 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 27 D C 2.085 178.361 176.300 -0.041 0.000 0.987 27 D CA 1.068 55.048 54.000 -0.034 0.000 0.829 27 D CB -0.369 40.417 40.800 -0.023 0.000 0.961 27 D HN 0.535 nan 8.370 nan 0.000 0.460 28 Q N 0.035 119.778 119.800 -0.095 0.000 2.224 28 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 28 Q C 2.405 178.346 176.000 -0.099 0.000 0.970 28 Q CA 0.703 56.470 55.803 -0.059 0.000 0.865 28 Q CB -0.124 28.586 28.738 -0.046 0.000 0.922 28 Q HN 0.320 nan 8.270 nan 0.000 0.445 29 c N -0.048 118.438 118.600 -0.190 0.000 2.496 29 c HA -0.125 4.445 4.570 -0.000 0.000 0.281 29 c C 2.301 176.312 174.090 -0.132 0.000 1.250 29 c CA 0.385 56.594 56.329 -0.201 0.000 1.717 29 c CB -1.032 41.330 42.510 -0.246 0.000 2.082 29 c HN 0.457 nan 8.230 nan 0.000 0.472 30 F N 2.062 121.957 119.950 -0.091 0.000 2.087 30 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 30 F C 2.930 178.683 175.800 -0.077 0.000 1.100 30 F CA 2.424 60.361 58.000 -0.105 0.000 1.226 30 F CB -1.409 37.499 39.000 -0.154 0.000 0.983 30 F HN 0.441 nan 8.300 nan 0.000 0.479 31 T N -3.996 110.639 114.554 0.134 0.000 3.035 31 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 31 T C 2.009 176.738 174.700 0.048 0.000 1.109 31 T CA 1.241 63.383 62.100 0.070 0.000 1.119 31 T CB -0.579 68.316 68.868 0.046 0.000 0.900 31 T HN 0.100 nan 8.240 nan 0.000 0.503 32 S N 0.577 116.298 115.700 0.034 0.000 2.547 32 S HA 0.290 4.760 4.470 -0.000 0.000 0.235 32 S C 1.742 176.360 174.600 0.029 0.000 0.980 32 S CA 0.749 58.966 58.200 0.029 0.000 0.941 32 S CB -0.745 62.458 63.200 0.005 0.000 0.763 32 S HN 1.082 nan 8.310 nan 0.000 0.532 33 G N -0.282 108.544 108.800 0.043 0.000 2.141 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 33 G C 0.174 175.090 174.900 0.028 0.000 0.984 33 G CA -0.016 45.109 45.100 0.043 0.000 0.660 33 G HN 0.536 nan 8.290 nan 0.000 0.525 34 c N -0.694 117.906 118.600 0.000 0.000 2.656 34 c HA 0.834 5.404 4.570 -0.000 0.000 0.404 34 c C 0.943 174.936 174.090 -0.162 0.000 1.423 34 c CA -0.562 55.711 56.329 -0.093 0.000 1.784 34 c CB 1.464 43.897 42.510 -0.127 0.000 2.093 34 c HN 0.633 nan 8.230 nan 0.000 0.492 35 c N 1.087 119.404 118.600 -0.471 0.000 2.351 35 c HA 0.592 5.162 4.570 -0.000 0.000 0.326 35 c C -0.471 173.183 174.090 -0.727 0.000 1.272 35 c CA -0.308 55.653 56.329 -0.613 0.000 1.650 35 c CB -0.309 41.525 42.510 -1.128 0.000 2.257 35 c HN 0.721 nan 8.230 nan 0.000 0.505 36 F N 3.227 122.594 119.950 -0.971 0.000 2.415 36 F HA 0.572 5.099 4.527 -0.000 0.000 0.348 36 F C -0.129 175.580 175.800 -0.153 0.000 1.119 36 F CA -0.002 57.627 58.000 -0.618 0.000 1.069 36 F CB 0.744 39.181 39.000 -0.937 0.000 1.124 36 F HN 0.643 nan 8.300 nan 0.000 0.472 37 D N 2.139 122.161 120.400 -0.629 0.000 2.990 37 D HA 0.281 4.920 4.640 -0.000 0.000 0.227 37 D C -0.717 174.930 176.300 -1.089 0.000 1.249 37 D CA -0.391 53.313 54.000 -0.494 0.000 0.891 37 D CB 1.866 42.664 40.800 -0.004 0.000 1.647 37 D HN 0.355 nan 8.370 nan 0.000 0.530 38 S N 2.161 117.217 115.700 -1.074 0.000 2.663 38 S HA 0.123 4.593 4.470 -0.000 0.000 0.243 38 S C 0.761 174.713 174.600 -1.080 0.000 1.009 38 S CA -0.337 56.793 58.200 -1.784 0.000 0.988 38 S CB 0.192 62.635 63.200 -1.261 0.000 0.896 38 S HN 0.520 nan 8.310 nan 0.000 0.502 39 Q N 0.631 120.060 119.800 -0.618 0.000 2.282 39 Q HA 0.309 4.649 4.340 -0.000 0.000 0.206 39 Q C -0.589 175.294 176.000 -0.195 0.000 0.878 39 Q CA 0.143 55.758 55.803 -0.315 0.000 0.944 39 Q CB 1.006 29.622 28.738 -0.204 0.000 1.100 39 Q HN 0.405 nan 8.270 nan 0.000 0.509 40 V N 3.146 122.935 119.914 -0.208 0.000 2.448 40 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 40 V C -2.228 173.922 176.094 0.093 0.000 1.025 40 V CA -1.912 60.354 62.300 -0.057 0.000 0.859 40 V CB 1.701 33.483 31.823 -0.068 0.000 0.988 40 V HN 0.051 nan 8.190 nan 0.000 0.431 41 P HA 0.352 nan 4.420 nan 0.000 0.278 41 P C 0.781 178.161 177.300 0.134 0.000 1.258 41 P CA 0.483 63.710 63.100 0.213 0.000 0.811 41 P CB 1.442 33.217 31.700 0.125 0.000 1.063 42 G N -0.407 108.451 108.800 0.097 0.000 2.189 42 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.267 42 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.267 42 G C 0.064 174.972 174.900 0.013 0.000 0.975 42 G CA 0.541 45.657 45.100 0.026 0.000 0.644 42 G HN 0.733 nan 8.290 nan 0.000 0.537 43 V N -3.726 116.222 119.914 0.056 0.000 3.126 43 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 43 V C -2.387 173.751 176.094 0.074 0.000 1.138 43 V CA -2.948 59.364 62.300 0.019 0.000 1.034 43 V CB 1.588 33.388 31.823 -0.038 0.000 1.075 43 V HN -0.003 nan 8.190 nan 0.000 0.442 44 P HA 0.117 nan 4.420 nan 0.000 0.268 44 P C -0.638 176.812 177.300 0.250 0.000 1.204 44 P CA 0.274 63.431 63.100 0.096 0.000 0.768 44 P CB 0.271 32.025 31.700 0.090 0.000 0.842 45 W N 1.416 122.681 121.300 -0.057 0.000 2.942 45 W HA 0.185 4.844 4.660 -0.000 0.000 0.263 45 W C 0.388 176.839 176.519 -0.114 0.000 1.296 45 W CA -0.151 57.074 57.345 -0.200 0.000 1.504 45 W CB -0.325 28.923 29.460 -0.352 0.000 1.096 45 W HN 0.252 nan 8.180 nan 0.000 0.639 46 c N 2.927 121.709 118.600 0.303 0.000 2.335 46 c HA 0.618 5.188 4.570 -0.000 0.000 0.318 46 c C -0.396 173.824 174.090 0.217 0.000 1.150 46 c CA -1.091 55.351 56.329 0.187 0.000 1.466 46 c CB -1.957 40.641 42.510 0.146 0.000 2.024 46 c HN 0.066 nan 8.230 nan 0.000 0.429 47 F N 2.790 122.738 119.950 -0.003 0.000 2.611 47 F HA 0.743 5.270 4.527 -0.000 0.000 0.324 47 F C -0.392 175.420 175.800 0.020 0.000 1.061 47 F CA -1.404 56.602 58.000 0.009 0.000 0.954 47 F CB 0.686 39.692 39.000 0.011 0.000 1.301 47 F HN 0.240 nan 8.300 nan 0.000 0.482 48 K N 2.683 123.175 120.400 0.153 0.000 2.270 48 K HA 0.325 4.645 4.320 -0.000 0.000 0.276 48 K C -2.470 174.171 176.600 0.069 0.000 1.023 48 K CA -1.484 54.836 56.287 0.055 0.000 0.955 48 K CB 0.465 33.015 32.500 0.083 0.000 0.975 48 K HN 0.438 nan 8.250 nan 0.000 0.471 49 P HA 0.130 nan 4.420 nan 0.000 0.278 49 P C -0.375 176.965 177.300 0.068 0.000 1.258 49 P CA -0.488 62.634 63.100 0.036 0.000 0.811 49 P CB 0.709 32.416 31.700 0.013 0.000 1.063 50 L N 1.392 122.659 121.223 0.073 0.000 2.482 50 L HA 0.170 4.510 4.340 -0.000 0.000 0.273 50 L C -1.833 175.056 176.870 0.032 0.000 1.228 50 L CA -1.611 53.258 54.840 0.048 0.000 0.827 50 L CB -0.683 41.399 42.059 0.038 0.000 1.099 50 L HN 0.261 nan 8.230 nan 0.000 0.494 51 P HA 0.083 nan 4.420 nan 0.000 0.268 51 P C -0.737 176.573 177.300 0.016 0.000 1.205 51 P CA -0.111 62.996 63.100 0.012 0.000 0.771 51 P CB 0.796 32.494 31.700 -0.004 0.000 0.858 52 A N 3.213 126.044 122.820 0.017 0.000 2.259 52 A HA 0.474 4.794 4.320 -0.000 0.000 0.278 52 A C -0.103 177.496 177.584 0.024 0.000 1.107 52 A CA 0.060 52.110 52.037 0.021 0.000 0.828 52 A CB 0.255 19.267 19.000 0.019 0.000 1.111 52 A HN 0.497 nan 8.150 nan 0.000 0.498 53 Q N -1.153 118.665 119.800 0.030 0.000 2.615 53 Q HA 0.247 4.587 4.340 -0.000 0.000 0.298 53 Q C 0.276 176.291 176.000 0.024 0.000 1.023 53 Q CA -0.841 54.983 55.803 0.035 0.000 0.768 53 Q CB 1.030 29.805 28.738 0.062 0.000 1.500 53 Q HN 0.812 nan 8.270 nan 0.000 0.441 54 E N 0.781 120.994 120.200 0.021 0.000 2.077 54 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 54 E C 0.252 176.857 176.600 0.009 0.000 0.989 54 E CA 0.848 57.254 56.400 0.011 0.000 0.800 54 E CB 0.320 30.023 29.700 0.007 0.000 0.746 54 E HN 0.403 nan 8.360 nan 0.000 0.452 55 S N -0.076 115.631 115.700 0.012 0.000 2.503 55 S HA 0.173 4.642 4.470 -0.000 0.000 0.301 55 S C 0.478 175.091 174.600 0.021 0.000 1.087 55 S CA -0.646 57.560 58.200 0.010 0.000 1.042 55 S CB 1.329 64.531 63.200 0.002 0.000 1.043 55 S HN -0.079 nan 8.310 nan 0.000 0.489 56 E N 2.672 122.880 120.200 0.014 0.000 2.482 56 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 56 E C 0.912 177.526 176.600 0.024 0.000 1.047 56 E CA 0.555 56.964 56.400 0.014 0.000 0.869 56 E CB 0.083 29.780 29.700 -0.006 0.000 0.836 56 E HN 0.788 nan 8.360 nan 0.000 0.520 57 E N -0.558 119.660 120.200 0.029 0.000 2.427 57 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 57 E C 1.252 177.901 176.600 0.083 0.000 1.028 57 E CA 0.258 56.684 56.400 0.043 0.000 0.864 57 E CB 0.028 29.750 29.700 0.036 0.000 0.813 57 E HN 0.111 nan 8.360 nan 0.000 0.514 58 c N 1.060 119.715 118.600 0.092 0.000 2.791 58 c HA 0.202 4.772 4.570 -0.000 0.000 0.270 58 c C 0.725 174.966 174.090 0.252 0.000 1.257 58 c CA -0.498 55.943 56.329 0.186 0.000 1.699 58 c CB -0.417 42.154 42.510 0.102 0.000 1.904 58 c HN 0.078 nan 8.230 nan 0.000 0.603 59 V N 3.926 123.918 119.914 0.131 0.000 2.406 59 V HA 0.565 4.685 4.120 -0.000 0.000 0.272 59 V C 0.067 176.195 176.094 0.056 0.000 1.043 59 V CA 0.554 62.902 62.300 0.079 0.000 0.915 59 V CB 0.632 32.478 31.823 0.039 0.000 0.988 59 V HN 0.573 nan 8.190 nan 0.000 0.466 60 M N 3.448 123.057 119.600 0.016 0.000 3.472 60 M HA 0.535 5.015 4.480 -0.000 0.000 0.293 60 M C -1.687 174.581 176.300 -0.052 0.000 1.316 60 M CA -1.003 54.289 55.300 -0.013 0.000 0.857 60 M CB 2.139 34.736 32.600 -0.006 0.000 1.708 60 M HN 0.292 nan 8.290 nan 0.000 0.505 61 Q N 0.812 120.581 119.800 -0.052 0.000 2.261 61 Q HA 0.362 4.702 4.340 -0.000 0.000 0.252 61 Q C 0.995 176.929 176.000 -0.109 0.000 0.915 61 Q CA -0.517 55.250 55.803 -0.061 0.000 0.915 61 Q CB 2.320 31.036 28.738 -0.037 0.000 1.204 61 Q HN 0.575 nan 8.270 nan 0.000 0.421 62 V N 1.953 121.791 119.914 -0.127 0.000 2.353 62 V HA -0.377 3.743 4.120 -0.000 0.000 0.260 62 V C 1.665 177.680 176.094 -0.131 0.000 1.091 62 V CA 2.498 64.701 62.300 -0.162 0.000 1.088 62 V CB -0.532 31.228 31.823 -0.105 0.000 0.672 62 V HN 0.793 nan 8.190 nan 0.000 0.455 63 S N -0.305 115.347 115.700 -0.081 0.000 2.489 63 S HA 0.102 4.571 4.470 -0.000 0.000 0.228 63 S C 1.858 176.431 174.600 -0.045 0.000 0.995 63 S CA 0.878 59.046 58.200 -0.053 0.000 0.934 63 S CB -0.138 63.041 63.200 -0.034 0.000 0.771 63 S HN 0.692 nan 8.310 nan 0.000 0.522 64 A N 1.286 124.073 122.820 -0.055 0.000 2.251 64 A HA 0.199 4.519 4.320 -0.000 0.000 0.209 64 A C 0.877 178.454 177.584 -0.011 0.000 1.187 64 A CA -0.211 51.811 52.037 -0.024 0.000 0.823 64 A CB -0.082 18.907 19.000 -0.017 0.000 0.846 64 A HN 0.288 nan 8.150 nan 0.000 0.486 65 R N 1.340 121.792 120.500 -0.079 0.000 2.404 65 R HA 0.166 4.506 4.340 -0.000 0.000 0.315 65 R C -0.707 175.640 176.300 0.078 0.000 1.032 65 R CA 0.386 56.438 56.100 -0.079 0.000 0.992 65 R CB 0.323 30.436 30.300 -0.311 0.000 0.959 65 R HN 0.321 nan 8.270 nan 0.000 0.428 66 K N 2.501 123.033 120.400 0.220 0.000 2.211 66 K HA 0.099 4.419 4.320 -0.000 0.000 0.275 66 K C -0.103 176.676 176.600 0.299 0.000 1.024 66 K CA -0.799 55.653 56.287 0.275 0.000 0.887 66 K CB 0.876 33.592 32.500 0.359 0.000 1.084 66 K HN 0.327 nan 8.250 nan 0.000 0.463 67 N N 1.493 120.309 118.700 0.192 0.000 2.412 67 N HA -0.094 4.646 4.740 -0.000 0.000 0.254 67 N C 0.146 175.640 175.510 -0.028 0.000 1.232 67 N CA 0.060 53.169 53.050 0.100 0.000 0.880 67 N CB 0.666 39.204 38.487 0.085 0.000 1.076 67 N HN 0.741 nan 8.380 nan 0.000 0.458 68 c N 2.206 120.659 118.600 -0.245 0.000 3.730 68 c HA 0.581 5.151 4.570 -0.000 0.000 0.397 68 c C 1.076 175.025 174.090 -0.235 0.000 1.468 68 c CA 0.509 56.520 56.329 -0.529 0.000 1.931 68 c CB -0.655 41.166 42.510 -1.148 0.000 2.773 68 c HN 0.722 nan 8.230 nan 0.000 0.692 69 G N -0.228 108.481 108.800 -0.152 0.000 2.940 69 G HA2 0.645 4.605 3.960 -0.000 0.000 0.164 69 G HA3 0.645 4.605 3.960 -0.000 0.000 0.164 69 G C -1.073 173.779 174.900 -0.082 0.000 1.326 69 G CA 0.134 45.120 45.100 -0.189 0.000 1.020 69 G HN 0.725 nan 8.290 nan 0.000 0.586 70 Y N -3.503 116.803 120.300 0.011 0.000 2.638 70 Y HA 0.637 5.187 4.550 -0.000 0.000 0.335 70 Y C -2.982 172.905 175.900 -0.023 0.000 1.155 70 Y CA -3.410 54.685 58.100 -0.007 0.000 1.046 70 Y CB 0.163 38.621 38.460 -0.003 0.000 1.303 70 Y HN 0.269 nan 8.280 nan 0.000 0.460 71 P HA 0.220 nan 4.420 nan 0.000 0.258 71 P C 0.771 178.145 177.300 0.124 0.000 1.187 71 P CA 2.466 65.590 63.100 0.040 0.000 0.767 71 P CB 0.282 31.989 31.700 0.011 0.000 0.770 72 G N 3.345 112.149 108.800 0.006 0.000 2.157 72 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.239 72 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.239 72 G C 0.231 175.169 174.900 0.063 0.000 0.982 72 G CA -0.321 44.819 45.100 0.067 0.000 0.650 72 G HN 0.618 nan 8.290 nan 0.000 0.527 73 I N 2.802 123.273 120.570 -0.165 0.000 2.618 73 I HA 0.410 4.580 4.170 -0.000 0.000 0.284 73 I C 1.282 177.340 176.117 -0.098 0.000 1.146 73 I CA 0.259 61.298 61.300 -0.436 0.000 1.425 73 I CB 0.641 38.126 38.000 -0.858 0.000 1.383 73 I HN 0.493 nan 8.210 nan 0.000 0.562 74 S N 8.312 123.946 115.700 -0.111 0.000 2.579 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 74 S C -1.537 172.832 174.600 -0.384 0.000 1.345 74 S CA -0.889 57.209 58.200 -0.170 0.000 1.031 74 S CB 0.873 64.005 63.200 -0.114 0.000 0.892 74 S HN 0.583 nan 8.310 nan 0.000 0.529 75 P HA -0.047 nan 4.420 nan 0.000 0.221 75 P C 0.766 177.808 177.300 -0.430 0.000 1.150 75 P CA 1.114 63.619 63.100 -0.992 0.000 0.800 75 P CB -0.001 30.977 31.700 -1.205 0.000 0.787 76 E N 0.256 120.286 120.200 -0.282 0.000 2.046 76 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 76 E C 1.889 178.415 176.600 -0.123 0.000 0.982 76 E CA 1.166 57.470 56.400 -0.160 0.000 0.800 76 E CB -0.870 28.761 29.700 -0.116 0.000 0.756 76 E HN 0.252 nan 8.360 nan 0.000 0.449 77 D N 0.144 120.473 120.400 -0.118 0.000 2.144 77 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 77 D C 2.000 178.241 176.300 -0.099 0.000 0.978 77 D CA 0.868 54.820 54.000 -0.080 0.000 0.833 77 D CB -0.516 40.260 40.800 -0.039 0.000 0.961 77 D HN 0.217 nan 8.370 nan 0.000 0.470 78 c N 1.478 119.996 118.600 -0.137 0.000 2.413 78 c HA -0.116 4.454 4.570 -0.000 0.000 0.276 78 c C 2.982 177.009 174.090 -0.105 0.000 1.236 78 c CA 1.510 57.772 56.329 -0.112 0.000 1.735 78 c CB -1.034 41.468 42.510 -0.014 0.000 2.031 78 c HN 0.351 nan 8.230 nan 0.000 0.474 79 A N 0.293 123.049 122.820 -0.107 0.000 1.940 79 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 79 A C 2.481 180.029 177.584 -0.059 0.000 1.176 79 A CA 2.302 54.289 52.037 -0.084 0.000 0.631 79 A CB -1.143 17.806 19.000 -0.085 0.000 0.814 79 A HN 0.943 nan 8.150 nan 0.000 0.446 80 A N 0.617 123.405 122.820 -0.052 0.000 1.978 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 80 A C 2.037 179.612 177.584 -0.015 0.000 1.170 80 A CA 1.517 53.537 52.037 -0.029 0.000 0.636 80 A CB -0.451 18.536 19.000 -0.021 0.000 0.810 80 A HN 0.705 nan 8.150 nan 0.000 0.448 81 R N -1.240 119.245 120.500 -0.024 0.000 2.426 81 R HA 0.158 4.498 4.340 -0.000 0.000 0.263 81 R C -0.469 175.832 176.300 0.002 0.000 0.961 81 R CA 0.062 56.161 56.100 -0.001 0.000 1.086 81 R CB -0.346 29.951 30.300 -0.004 0.000 1.186 81 R HN 0.268 nan 8.270 nan 0.000 0.537 82 N N 0.280 118.969 118.700 -0.018 0.000 2.708 82 N HA -0.149 4.591 4.740 -0.000 0.000 0.255 82 N C -1.040 174.452 175.510 -0.030 0.000 1.046 82 N CA 0.835 53.877 53.050 -0.012 0.000 0.715 82 N CB -1.674 36.826 38.487 0.022 0.000 0.895 82 N HN 0.363 nan 8.380 nan 0.000 0.545 83 c N -0.155 118.380 118.600 -0.108 0.000 2.719 83 c HA 0.608 5.178 4.570 -0.000 0.000 0.327 83 c C 1.144 175.071 174.090 -0.271 0.000 1.238 83 c CA -0.660 55.538 56.329 -0.219 0.000 1.727 83 c CB 1.667 43.976 42.510 -0.335 0.000 2.256 83 c HN 0.630 nan 8.230 nan 0.000 0.489 84 c N 1.309 119.605 118.600 -0.507 0.000 2.443 84 c HA 0.674 5.244 4.570 -0.000 0.000 0.369 84 c C -0.370 173.327 174.090 -0.655 0.000 1.241 84 c CA -0.329 55.593 56.329 -0.678 0.000 2.413 84 c CB -0.225 41.596 42.510 -1.148 0.000 2.451 84 c HN 0.761 nan 8.230 nan 0.000 0.595 85 F N 1.160 120.840 119.950 -0.450 0.000 2.569 85 F HA 0.591 5.118 4.527 0.000 0.000 0.312 85 F C -0.244 175.522 175.800 -0.056 0.000 1.109 85 F CA 0.063 57.949 58.000 -0.190 0.000 0.919 85 F CB 1.460 40.386 39.000 -0.124 0.000 1.211 85 F HN 0.543 nan 8.300 nan 0.000 0.446 86 S N 4.062 119.399 115.700 -0.605 0.000 2.653 86 S HA 0.228 4.698 4.470 -0.000 0.000 0.268 86 S C -0.877 173.132 174.600 -0.984 0.000 1.153 86 S CA -0.598 57.343 58.200 -0.431 0.000 1.036 86 S CB 0.542 63.737 63.200 -0.008 0.000 1.103 86 S HN 0.754 nan 8.310 nan 0.000 0.466 87 D N 3.050 122.805 120.400 -1.076 0.000 2.388 87 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 87 D C 1.482 177.111 176.300 -1.117 0.000 1.133 87 D CA 0.411 53.306 54.000 -1.843 0.000 0.831 87 D CB -0.087 39.845 40.800 -1.446 0.000 0.962 87 D HN 0.527 nan 8.370 nan 0.000 0.502 88 T N -1.950 112.239 114.554 -0.608 0.000 2.942 88 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 88 T C 0.893 175.494 174.700 -0.165 0.000 1.062 88 T CA 0.195 62.117 62.100 -0.297 0.000 1.139 88 T CB 0.049 68.805 68.868 -0.185 0.000 0.883 88 T HN -0.021 nan 8.240 nan 0.000 0.468 89 I N 3.796 124.285 120.570 -0.136 0.000 2.377 89 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 89 I C -2.411 173.815 176.117 0.182 0.000 0.987 89 I CA -3.770 57.532 61.300 0.004 0.000 1.185 89 I CB 1.299 39.298 38.000 -0.002 0.000 1.341 89 I HN 0.066 nan 8.210 nan 0.000 0.455 90 P HA 0.289 nan 4.420 nan 0.000 0.281 90 P C -0.361 177.040 177.300 0.169 0.000 1.249 90 P CA -0.132 63.136 63.100 0.280 0.000 0.810 90 P CB 1.296 33.096 31.700 0.167 0.000 1.008 91 E N -2.124 118.136 120.200 0.100 0.000 3.547 91 E HA -0.136 4.214 4.350 -0.000 0.000 0.309 91 E C 0.042 176.651 176.600 0.015 0.000 0.855 91 E CA 0.485 56.895 56.400 0.017 0.000 1.122 91 E CB -1.572 28.140 29.700 0.020 0.000 1.569 91 E HN 0.474 nan 8.360 nan 0.000 0.429 92 V N -4.636 115.313 119.914 0.057 0.000 3.130 92 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 92 V C -2.668 173.478 176.094 0.087 0.000 1.158 92 V CA -2.535 59.796 62.300 0.052 0.000 1.029 92 V CB 1.654 33.503 31.823 0.043 0.000 1.057 92 V HN -0.208 nan 8.190 nan 0.000 0.436 93 P HA 0.080 nan 4.420 nan 0.000 0.261 93 P C -0.503 176.989 177.300 0.319 0.000 1.203 93 P CA 0.434 63.606 63.100 0.119 0.000 0.767 93 P CB 0.114 31.888 31.700 0.123 0.000 0.785 94 W N 2.256 123.515 121.300 -0.069 0.000 2.905 94 W HA 0.132 4.792 4.660 -0.000 0.000 0.251 94 W C 0.470 176.863 176.519 -0.210 0.000 1.305 94 W CA -0.202 56.999 57.345 -0.241 0.000 1.465 94 W CB -0.283 28.928 29.460 -0.414 0.000 1.122 94 W HN 0.248 nan 8.180 nan 0.000 0.659 95 c N 2.319 121.042 118.600 0.204 0.000 2.383 95 c HA 0.639 5.209 4.570 -0.000 0.000 0.330 95 c C -0.616 173.468 174.090 -0.010 0.000 1.168 95 c CA -1.002 55.346 56.329 0.032 0.000 1.374 95 c CB -1.395 41.120 42.510 0.009 0.000 2.014 95 c HN 0.061 nan 8.230 nan 0.000 0.439 96 F N 2.785 122.650 119.950 -0.141 0.000 2.626 96 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 96 F C -1.057 174.615 175.800 -0.213 0.000 1.088 96 F CA -1.703 56.196 58.000 -0.168 0.000 0.949 96 F CB 0.368 39.351 39.000 -0.029 0.000 1.322 96 F HN 0.349 nan 8.300 nan 0.000 0.461 97 F N 2.655 122.702 119.950 0.162 0.000 2.471 97 F HA 0.425 4.952 4.527 -0.000 0.000 0.353 97 F C -1.830 174.040 175.800 0.116 0.000 1.113 97 F CA -1.667 56.377 58.000 0.075 0.000 1.262 97 F CB 0.136 39.183 39.000 0.078 0.000 1.146 97 F HN 0.286 nan 8.300 nan 0.000 0.578 98 P HA 0.297 nan 4.420 nan 0.000 0.278 98 P C -1.183 176.216 177.300 0.166 0.000 1.266 98 P CA -0.584 62.614 63.100 0.162 0.000 0.807 98 P CB 1.362 33.106 31.700 0.073 0.000 1.094 99 M N -1.059 118.614 119.600 0.122 0.000 2.326 99 M HA 0.421 4.901 4.480 -0.000 0.000 0.306 99 M C -0.112 176.216 176.300 0.047 0.000 1.054 99 M CA -0.879 54.468 55.300 0.079 0.000 0.922 99 M CB 1.859 34.502 32.600 0.071 0.000 1.632 99 M HN 0.254 nan 8.290 nan 0.000 0.436 100 S N 1.821 117.539 115.700 0.031 0.000 2.629 100 S HA 0.200 4.670 4.470 -0.000 0.000 0.302 100 S C 0.112 174.715 174.600 0.006 0.000 1.244 100 S CA -0.688 57.522 58.200 0.017 0.000 1.098 100 S CB -0.438 62.768 63.200 0.010 0.000 0.858 100 S HN 0.576 nan 8.310 nan 0.000 0.502 101 V N 4.397 124.311 119.914 0.001 0.000 2.400 101 V HA 0.216 4.336 4.120 -0.000 0.000 0.263 101 V C 1.125 177.206 176.094 -0.020 0.000 1.026 101 V CA 0.583 62.873 62.300 -0.016 0.000 1.077 101 V CB -0.643 31.169 31.823 -0.017 0.000 1.054 101 V HN 1.123 nan 8.190 nan 0.000 0.477 102 E N 1.830 122.015 120.200 -0.026 0.000 2.186 102 E HA -0.095 4.255 4.350 -0.000 0.000 0.244 102 E C 1.243 177.837 176.600 -0.011 0.000 1.089 102 E CA 0.593 56.984 56.400 -0.015 0.000 1.667 102 E CB 0.167 29.865 29.700 -0.004 0.000 3.574 102 E HN 0.850 nan 8.360 nan 0.000 1.014 103 D N 1.176 121.566 120.400 -0.017 0.000 2.228 103 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 103 D C 0.752 176.992 176.300 -0.100 0.000 0.988 103 D CA 0.526 54.513 54.000 -0.022 0.000 0.864 103 D CB -1.029 39.754 40.800 -0.028 0.000 0.928 103 D HN 0.039 nan 8.370 nan 0.000 0.469 104 c N 2.958 121.484 118.600 -0.125 0.000 2.709 104 c HA 0.222 4.792 4.570 -0.000 0.000 0.388 104 c C 0.467 174.435 174.090 -0.204 0.000 1.307 104 c CA -0.473 55.730 56.329 -0.210 0.000 1.466 104 c CB -2.428 39.989 42.510 -0.156 0.000 2.218 104 c HN 0.472 nan 8.230 nan 0.000 0.599 105 H N 0.261 119.247 119.070 -0.139 0.000 2.896 105 H HA 0.755 5.311 4.556 -0.000 0.000 0.318 105 H C -1.026 174.174 175.328 -0.213 0.000 1.409 105 H CA -0.890 55.068 56.048 -0.150 0.000 1.328 105 H CB 0.313 30.056 29.762 -0.031 0.000 1.940 105 H HN 0.375 nan 8.280 nan 0.000 0.665 106 Y N 0.000 120.522 120.300 0.369 0.000 2.660 106 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 106 Y CA 0.000 58.314 58.100 0.357 0.000 1.940 106 Y CB 0.000 38.627 38.460 0.279 0.000 1.050 106 Y HN 0.000 nan 8.280 nan 0.000 0.758