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 1cno_1_H DATA FIRST_RESID 1 DATA SEQUENCE AGDIEAGKAK AAVCAACHGQ NGISQVPIYP NLAGQKEQYL VAALKAYKAG DATA SEQUENCE QRQGGQAPVM QGQATALSDA DIANLAAYYA SNPAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.008 19.000 0.012 0.000 0.831 2 G N 0.525 109.336 108.800 0.018 0.000 3.434 2 G HA2 0.403 4.363 3.960 0.000 0.000 0.686 2 G HA3 0.403 4.363 3.960 0.000 0.000 0.686 2 G C -1.115 173.798 174.900 0.021 0.000 1.099 2 G CA 0.033 45.147 45.100 0.024 0.000 0.931 2 G HN 1.232 nan 8.290 nan 0.000 0.520 3 D N 2.358 122.767 120.400 0.014 0.000 2.317 3 D HA 0.383 5.023 4.640 0.000 0.000 0.234 3 D C 1.833 178.138 176.300 0.008 0.000 1.112 3 D CA -0.701 53.303 54.000 0.006 0.000 0.840 3 D CB 0.953 41.748 40.800 -0.008 0.000 1.078 3 D HN 0.293 nan 8.370 nan 0.000 0.486 4 I N 2.688 123.273 120.570 0.025 0.000 2.208 4 I HA -0.233 3.937 4.170 0.000 0.000 0.245 4 I C 2.105 178.214 176.117 -0.014 0.000 1.097 4 I CA 0.785 62.120 61.300 0.058 0.000 1.363 4 I CB 0.105 38.153 38.000 0.079 0.000 1.051 4 I HN 0.416 nan 8.210 nan 0.000 0.413 5 E N 0.881 121.058 120.200 -0.038 0.000 2.077 5 E HA -0.173 4.177 4.350 0.000 0.000 0.193 5 E C 2.293 178.812 176.600 -0.135 0.000 0.989 5 E CA 1.494 57.842 56.400 -0.088 0.000 0.800 5 E CB -0.280 29.388 29.700 -0.054 0.000 0.746 5 E HN 0.477 nan 8.360 nan 0.000 0.452 6 A N 0.609 123.372 122.820 -0.094 0.000 1.930 6 A HA -0.055 4.265 4.320 0.000 0.000 0.217 6 A C 2.436 179.939 177.584 -0.136 0.000 1.175 6 A CA 1.818 53.799 52.037 -0.094 0.000 0.627 6 A CB -0.917 18.052 19.000 -0.052 0.000 0.815 6 A HN 0.333 nan 8.150 nan 0.000 0.443 7 G N -0.239 108.479 108.800 -0.138 0.000 2.421 7 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 7 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 7 G C 1.638 176.242 174.900 -0.493 0.000 1.171 7 G CA 1.192 46.195 45.100 -0.162 0.000 0.775 7 G HN 0.580 nan 8.290 nan 0.000 0.543 8 K N 0.557 120.454 120.400 -0.839 0.000 2.103 8 K HA 0.005 4.325 4.320 0.000 0.000 0.207 8 K C 2.751 178.984 176.600 -0.612 0.000 1.048 8 K CA 1.304 56.800 56.287 -1.318 0.000 0.930 8 K CB -0.292 31.646 32.500 -0.937 0.000 0.716 8 K HN 0.222 nan 8.250 nan 0.000 0.444 9 A N 1.205 123.813 122.820 -0.353 0.000 1.873 9 A HA -0.167 4.153 4.320 0.000 0.000 0.215 9 A C 2.005 179.495 177.584 -0.156 0.000 1.186 9 A CA 1.791 53.707 52.037 -0.201 0.000 0.616 9 A CB -0.429 18.490 19.000 -0.136 0.000 0.823 9 A HN 0.261 nan 8.150 nan 0.000 0.442 10 K N 0.266 120.577 120.400 -0.148 0.000 2.283 10 K HA 0.107 4.427 4.320 0.000 0.000 0.202 10 K C 1.610 178.182 176.600 -0.047 0.000 1.048 10 K CA 1.171 57.411 56.287 -0.077 0.000 0.948 10 K CB -0.437 32.034 32.500 -0.049 0.000 0.742 10 K HN 0.339 nan 8.250 nan 0.000 0.458 11 A N -0.021 122.738 122.820 -0.101 0.000 2.209 11 A HA 0.130 4.450 4.320 0.000 0.000 0.212 11 A C 2.103 179.724 177.584 0.061 0.000 1.158 11 A CA 1.131 53.179 52.037 0.018 0.000 0.742 11 A CB -0.631 18.341 19.000 -0.046 0.000 0.790 11 A HN 0.357 nan 8.150 nan 0.000 0.472 12 A N -0.594 122.226 122.820 -0.001 0.000 1.940 12 A HA -0.081 4.239 4.320 0.000 0.000 0.219 12 A C 2.162 179.769 177.584 0.038 0.000 1.176 12 A CA 1.746 53.793 52.037 0.017 0.000 0.631 12 A CB -0.787 18.206 19.000 -0.011 0.000 0.814 12 A HN 0.745 nan 8.150 nan 0.000 0.446 13 V N -1.059 118.876 119.914 0.035 0.000 3.041 13 V HA -0.163 3.958 4.120 0.000 0.000 0.260 13 V C 2.040 178.162 176.094 0.047 0.000 1.105 13 V CA 1.973 64.291 62.300 0.029 0.000 1.125 13 V CB -0.640 31.192 31.823 0.016 0.000 0.730 13 V HN 0.714 nan 8.190 nan 0.000 0.479 14 C N -0.286 119.078 119.300 0.106 0.000 2.518 14 C HA 0.281 4.741 4.460 0.000 0.000 0.283 14 C C 2.965 178.061 174.990 0.177 0.000 1.351 14 C CA 0.296 59.414 59.018 0.168 0.000 1.745 14 C CB -0.968 26.957 27.740 0.308 0.000 2.107 14 C HN 0.644 nan 8.230 nan 0.000 0.502 15 A N 1.447 124.377 122.820 0.185 0.000 1.958 15 A HA -0.106 4.214 4.320 0.000 0.000 0.221 15 A C 2.349 179.996 177.584 0.107 0.000 1.178 15 A CA 2.321 54.461 52.037 0.172 0.000 0.642 15 A CB -0.901 18.184 19.000 0.142 0.000 0.816 15 A HN 0.609 nan 8.150 nan 0.000 0.453 16 A N -1.629 121.226 122.820 0.059 0.000 1.972 16 A HA -0.144 4.176 4.320 0.000 0.000 0.219 16 A C 2.246 179.853 177.584 0.038 0.000 1.169 16 A CA 1.833 53.895 52.037 0.043 0.000 0.635 16 A CB -0.912 18.103 19.000 0.025 0.000 0.810 16 A HN 0.631 nan 8.150 nan 0.000 0.446 17 C N -2.575 116.687 119.300 -0.064 0.000 2.513 17 C HA 0.171 4.631 4.460 0.000 0.000 0.292 17 C C 2.146 177.037 174.990 -0.166 0.000 1.359 17 C CA 0.394 59.286 59.018 -0.210 0.000 1.778 17 C CB -0.952 26.285 27.740 -0.839 0.000 2.180 17 C HN 0.673 nan 8.230 nan 0.000 0.509 18 H N 0.677 119.723 119.070 -0.040 0.000 2.539 18 H HA 0.288 4.844 4.556 0.000 0.000 0.269 18 H C 1.280 176.640 175.328 0.052 0.000 0.980 18 H CA 1.132 57.164 56.048 -0.026 0.000 1.152 18 H CB -0.251 29.416 29.762 -0.159 0.000 1.407 18 H HN 0.581 nan 8.280 nan 0.000 0.564 19 G N 1.181 110.087 108.800 0.176 0.000 2.722 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 19 G C 0.552 175.567 174.900 0.191 0.000 1.282 19 G CA -0.441 44.752 45.100 0.156 0.000 0.817 19 G HN 0.192 nan 8.290 nan 0.000 0.605 20 Q N 0.626 120.515 119.800 0.148 0.000 2.226 20 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 20 Q C 2.156 178.257 176.000 0.168 0.000 0.975 20 Q CA 1.902 57.797 55.803 0.152 0.000 0.866 20 Q CB -0.097 28.702 28.738 0.103 0.000 0.915 20 Q HN 0.868 nan 8.270 nan 0.000 0.440 21 N N -1.320 117.463 118.700 0.138 0.000 2.235 21 N HA 0.090 4.830 4.740 0.000 0.000 0.209 21 N C 0.878 176.461 175.510 0.121 0.000 1.122 21 N CA 0.720 53.835 53.050 0.108 0.000 0.845 21 N CB 0.569 39.098 38.487 0.071 0.000 1.004 21 N HN 0.178 nan 8.380 nan 0.000 0.499 22 G N 0.006 108.929 108.800 0.206 0.000 2.179 22 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 22 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 22 G C -0.466 174.489 174.900 0.092 0.000 0.977 22 G CA 0.276 45.492 45.100 0.194 0.000 0.641 22 G HN 0.307 nan 8.290 nan 0.000 0.533 23 I N 2.198 122.827 120.570 0.098 0.000 2.362 23 I HA 0.461 4.631 4.170 0.000 0.000 0.289 23 I C 1.079 177.255 176.117 0.098 0.000 0.994 23 I CA -0.864 60.483 61.300 0.079 0.000 1.158 23 I CB 1.065 39.100 38.000 0.058 0.000 1.315 23 I HN 0.354 nan 8.210 nan 0.000 0.451 24 S N 5.436 121.201 115.700 0.109 0.000 2.624 24 S HA 0.352 4.822 4.470 0.000 0.000 0.263 24 S C 0.483 175.130 174.600 0.077 0.000 1.287 24 S CA -0.344 57.928 58.200 0.121 0.000 0.990 24 S CB 2.098 65.400 63.200 0.169 0.000 0.950 24 S HN 0.646 nan 8.310 nan 0.000 0.561 25 Q N -0.456 119.384 119.800 0.067 0.000 2.471 25 Q HA 0.244 4.584 4.340 0.000 0.000 0.241 25 Q C -0.277 175.711 176.000 -0.021 0.000 0.886 25 Q CA 0.107 55.925 55.803 0.025 0.000 0.953 25 Q CB 0.385 29.138 28.738 0.026 0.000 1.108 25 Q HN 0.615 nan 8.270 nan 0.000 0.575 26 V N 4.838 124.719 119.914 -0.055 0.000 2.479 26 V HA -0.007 4.114 4.120 0.000 0.000 0.281 26 V C -1.410 174.576 176.094 -0.180 0.000 1.031 26 V CA -0.533 61.630 62.300 -0.228 0.000 1.038 26 V CB 0.789 32.236 31.823 -0.627 0.000 0.981 26 V HN 0.257 nan 8.190 nan 0.000 0.478 27 P HA -0.132 nan 4.420 nan 0.000 0.226 27 P C 1.020 178.276 177.300 -0.074 0.000 1.146 27 P CA 1.226 64.277 63.100 -0.082 0.000 0.773 27 P CB 0.174 31.833 31.700 -0.068 0.000 0.772 28 I N -7.221 113.258 120.570 -0.152 0.000 4.018 28 I HA 0.236 4.406 4.170 0.000 0.000 0.337 28 I C -0.042 176.127 176.117 0.086 0.000 1.327 28 I CA -0.473 60.785 61.300 -0.070 0.000 1.100 28 I CB -0.230 37.703 38.000 -0.111 0.000 1.025 28 I HN -0.334 nan 8.210 nan 0.000 0.396 29 Y N 4.094 124.373 120.300 -0.036 0.000 2.326 29 Y HA 0.565 5.115 4.550 0.000 0.000 0.337 29 Y C -2.294 173.622 175.900 0.027 0.000 1.023 29 Y CA -3.912 54.149 58.100 -0.065 0.000 1.143 29 Y CB 0.158 38.517 38.460 -0.170 0.000 1.183 29 Y HN -0.019 nan 8.280 nan 0.000 0.485 30 P HA 0.037 nan 4.420 nan 0.000 0.272 30 P C -0.386 177.047 177.300 0.220 0.000 1.223 30 P CA -0.170 63.056 63.100 0.209 0.000 0.784 30 P CB 0.757 32.569 31.700 0.188 0.000 0.923 31 N N 1.432 120.196 118.700 0.107 0.000 2.529 31 N HA 0.170 4.910 4.740 0.000 0.000 0.278 31 N C 0.841 176.329 175.510 -0.038 0.000 1.146 31 N CA -0.178 52.903 53.050 0.052 0.000 0.980 31 N CB 0.637 39.147 38.487 0.039 0.000 1.124 31 N HN 0.377 nan 8.380 nan 0.000 0.458 32 L N 0.233 121.374 121.223 -0.136 0.000 2.717 32 L HA 0.333 4.673 4.340 0.000 0.000 0.239 32 L C 0.765 177.580 176.870 -0.091 0.000 1.086 32 L CA -0.079 54.608 54.840 -0.255 0.000 0.897 32 L CB -0.016 41.577 42.059 -0.777 0.000 1.214 32 L HN 0.435 nan 8.230 nan 0.000 0.508 33 A N 0.833 123.642 122.820 -0.018 0.000 2.566 33 A HA 0.344 4.664 4.320 0.000 0.000 0.245 33 A C 1.470 179.057 177.584 0.006 0.000 1.056 33 A CA 0.939 52.991 52.037 0.025 0.000 0.757 33 A CB -0.476 18.539 19.000 0.026 0.000 0.979 33 A HN 0.647 nan 8.150 nan 0.000 0.508 34 G N 1.024 109.826 108.800 0.003 0.000 2.184 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 34 G C 0.409 175.316 174.900 0.012 0.000 0.975 34 G CA 0.826 45.927 45.100 0.002 0.000 0.642 34 G HN 1.258 nan 8.290 nan 0.000 0.536 35 Q N 0.853 120.667 119.800 0.023 0.000 2.474 35 Q HA 0.458 4.798 4.340 0.000 0.000 0.256 35 Q C 0.688 176.727 176.000 0.064 0.000 1.048 35 Q CA -0.015 55.814 55.803 0.043 0.000 0.922 35 Q CB 0.445 29.229 28.738 0.077 0.000 1.288 35 Q HN 0.197 nan 8.270 nan 0.000 0.484 36 K N 2.628 123.073 120.400 0.075 0.000 2.484 36 K HA -0.104 4.216 4.320 0.000 0.000 0.280 36 K C 0.556 177.228 176.600 0.119 0.000 1.013 36 K CA 0.416 56.753 56.287 0.084 0.000 1.029 36 K CB 0.448 32.996 32.500 0.080 0.000 0.902 36 K HN 0.838 nan 8.250 nan 0.000 0.481 37 E N 3.038 123.286 120.200 0.080 0.000 2.058 37 E HA -0.250 4.100 4.350 0.000 0.000 0.194 37 E C 1.235 177.876 176.600 0.069 0.000 0.997 37 E CA 1.449 57.892 56.400 0.072 0.000 0.801 37 E CB 0.248 29.979 29.700 0.052 0.000 0.746 37 E HN 0.502 nan 8.360 nan 0.000 0.450 38 Q N -0.859 118.985 119.800 0.072 0.000 2.170 38 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 38 Q C 1.932 177.975 176.000 0.071 0.000 0.976 38 Q CA 1.557 57.397 55.803 0.060 0.000 0.858 38 Q CB -0.221 28.552 28.738 0.059 0.000 0.907 38 Q HN 0.426 nan 8.270 nan 0.000 0.433 39 Y N 1.020 121.322 120.300 0.004 0.000 2.200 39 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 39 Y C 1.726 177.628 175.900 0.004 0.000 1.137 39 Y CA 1.180 59.279 58.100 -0.001 0.000 1.163 39 Y CB -0.151 38.307 38.460 -0.004 0.000 0.988 39 Y HN -0.003 nan 8.280 nan 0.000 0.518 40 L N -1.095 120.091 121.223 -0.062 0.000 2.042 40 L HA -0.247 4.093 4.340 0.000 0.000 0.210 40 L C 2.362 179.153 176.870 -0.130 0.000 1.076 40 L CA 1.304 56.073 54.840 -0.118 0.000 0.749 40 L CB -0.859 41.210 42.059 0.016 0.000 0.893 40 L HN 0.129 nan 8.230 nan 0.000 0.432 41 V N 0.043 119.916 119.914 -0.069 0.000 2.295 41 V HA -0.291 3.829 4.120 0.000 0.000 0.246 41 V C 2.759 178.794 176.094 -0.098 0.000 1.049 41 V CA 1.843 64.114 62.300 -0.049 0.000 1.024 41 V CB -0.869 30.945 31.823 -0.015 0.000 0.648 41 V HN 0.487 nan 8.190 nan 0.000 0.447 42 A N -0.083 122.649 122.820 -0.148 0.000 1.902 42 A HA -0.123 4.197 4.320 0.000 0.000 0.217 42 A C 2.419 179.848 177.584 -0.258 0.000 1.181 42 A CA 2.163 54.097 52.037 -0.171 0.000 0.623 42 A CB -0.778 18.138 19.000 -0.140 0.000 0.818 42 A HN 0.568 nan 8.150 nan 0.000 0.443 43 A N -0.270 122.292 122.820 -0.430 0.000 1.877 43 A HA -0.036 4.285 4.320 0.000 0.000 0.216 43 A C 2.186 179.688 177.584 -0.136 0.000 1.186 43 A CA 1.487 53.281 52.037 -0.405 0.000 0.620 43 A CB -0.673 18.016 19.000 -0.519 0.000 0.822 43 A HN 0.459 nan 8.150 nan 0.000 0.443 44 L N -0.772 120.436 121.223 -0.025 0.000 2.042 44 L HA -0.229 4.111 4.340 0.000 0.000 0.210 44 L C 2.621 179.525 176.870 0.055 0.000 1.076 44 L CA 1.849 56.747 54.840 0.096 0.000 0.749 44 L CB -0.383 41.700 42.059 0.040 0.000 0.893 44 L HN 0.361 nan 8.230 nan 0.000 0.432 45 K N -0.389 119.998 120.400 -0.021 0.000 2.147 45 K HA -0.133 4.187 4.320 0.000 0.000 0.205 45 K C 2.190 178.760 176.600 -0.050 0.000 1.049 45 K CA 1.178 57.449 56.287 -0.026 0.000 0.936 45 K CB -0.172 32.304 32.500 -0.039 0.000 0.722 45 K HN 0.307 nan 8.250 nan 0.000 0.446 46 A N 0.403 123.148 122.820 -0.125 0.000 1.898 46 A HA -0.163 4.157 4.320 0.000 0.000 0.216 46 A C 1.809 179.283 177.584 -0.184 0.000 1.181 46 A CA 1.247 53.166 52.037 -0.196 0.000 0.620 46 A CB -0.683 18.121 19.000 -0.326 0.000 0.819 46 A HN 0.240 nan 8.150 nan 0.000 0.442 47 Y N -0.017 120.259 120.300 -0.041 0.000 2.181 47 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 47 Y C 2.379 178.267 175.900 -0.020 0.000 1.146 47 Y CA 1.762 59.846 58.100 -0.026 0.000 1.164 47 Y CB -0.319 38.124 38.460 -0.028 0.000 0.982 47 Y HN 0.330 nan 8.280 nan 0.000 0.515 48 K N 0.192 120.669 120.400 0.129 0.000 2.147 48 K HA -0.096 4.225 4.320 0.000 0.000 0.205 48 K C 1.770 178.393 176.600 0.037 0.000 1.049 48 K CA 1.125 57.453 56.287 0.069 0.000 0.936 48 K CB -0.202 32.325 32.500 0.046 0.000 0.722 48 K HN 0.241 nan 8.250 nan 0.000 0.446 49 A N 0.031 122.861 122.820 0.016 0.000 2.307 49 A HA 0.263 4.583 4.320 0.000 0.000 0.218 49 A C 1.024 178.609 177.584 0.002 0.000 1.228 49 A CA 0.473 52.511 52.037 0.001 0.000 0.857 49 A CB -0.219 18.771 19.000 -0.017 0.000 0.897 49 A HN 0.466 nan 8.150 nan 0.000 0.495 50 G N -0.335 108.476 108.800 0.018 0.000 2.221 50 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 50 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 50 G C 0.490 175.386 174.900 -0.007 0.000 1.041 50 G CA 0.645 45.758 45.100 0.021 0.000 0.807 50 G HN 0.611 nan 8.290 nan 0.000 0.502 51 Q N -1.284 118.488 119.800 -0.046 0.000 2.392 51 Q HA 0.136 4.476 4.340 0.000 0.000 0.203 51 Q C 1.331 177.272 176.000 -0.099 0.000 0.917 51 Q CA 0.251 56.011 55.803 -0.072 0.000 0.939 51 Q CB 0.550 29.236 28.738 -0.087 0.000 1.063 51 Q HN 0.560 nan 8.270 nan 0.000 0.516 52 R N 0.959 121.386 120.500 -0.123 0.000 2.387 52 R HA 0.311 4.651 4.340 0.000 0.000 0.314 52 R C -0.373 175.935 176.300 0.014 0.000 0.958 52 R CA -0.279 55.755 56.100 -0.110 0.000 0.846 52 R CB 1.258 31.376 30.300 -0.303 0.000 1.147 52 R HN -0.013 nan 8.270 nan 0.000 0.447 53 Q N 0.612 120.425 119.800 0.021 0.000 2.552 53 Q HA 0.598 4.938 4.340 0.000 0.000 0.289 53 Q C 0.068 176.098 176.000 0.049 0.000 1.097 53 Q CA -0.772 55.056 55.803 0.041 0.000 0.812 53 Q CB 2.278 31.030 28.738 0.024 0.000 1.460 53 Q HN 0.802 nan 8.270 nan 0.000 0.452 54 G N -0.761 108.067 108.800 0.048 0.000 2.712 54 G HA2 0.215 4.176 3.960 0.000 0.000 0.686 54 G HA3 0.215 4.176 3.960 0.000 0.000 0.686 54 G C 0.399 175.334 174.900 0.059 0.000 1.321 54 G CA -0.075 45.052 45.100 0.046 0.000 0.813 54 G HN 1.181 nan 8.290 nan 0.000 0.599 55 G N 0.071 108.901 108.800 0.050 0.000 2.652 55 G HA2 -0.170 3.790 3.960 0.000 0.000 0.318 55 G HA3 -0.170 3.790 3.960 0.000 0.000 0.318 55 G C 0.905 175.842 174.900 0.062 0.000 1.295 55 G CA 1.297 46.429 45.100 0.054 0.000 0.999 55 G HN 1.614 nan 8.290 nan 0.000 0.548 56 Q N 0.833 120.679 119.800 0.077 0.000 2.222 56 Q HA 0.462 4.802 4.340 0.000 0.000 0.206 56 Q C 2.421 178.469 176.000 0.080 0.000 0.877 56 Q CA 0.940 56.789 55.803 0.078 0.000 0.958 56 Q CB 0.287 29.085 28.738 0.101 0.000 1.075 56 Q HN 0.802 nan 8.270 nan 0.000 0.483 57 A N 2.001 124.892 122.820 0.118 0.000 1.908 57 A HA -0.122 4.198 4.320 0.000 0.000 0.218 57 A C -0.454 177.210 177.584 0.133 0.000 1.181 57 A CA 1.147 53.302 52.037 0.197 0.000 0.627 57 A CB -1.191 17.951 19.000 0.236 0.000 0.818 57 A HN 0.250 nan 8.150 nan 0.000 0.445 58 P HA -0.117 nan 4.420 nan 0.000 0.216 58 P C 1.666 178.978 177.300 0.020 0.000 1.150 58 P CA 1.229 64.362 63.100 0.056 0.000 0.837 58 P CB -0.115 31.610 31.700 0.042 0.000 0.786 59 V N -0.883 119.033 119.914 0.004 0.000 2.255 59 V HA -0.271 3.849 4.120 0.000 0.000 0.247 59 V C 2.384 178.414 176.094 -0.106 0.000 1.051 59 V CA 2.231 64.510 62.300 -0.035 0.000 1.018 59 V CB -0.985 30.828 31.823 -0.017 0.000 0.641 59 V HN 0.121 nan 8.190 nan 0.000 0.445 60 M N -0.215 119.278 119.600 -0.180 0.000 2.229 60 M HA -0.151 4.329 4.480 0.000 0.000 0.264 60 M C 2.138 178.274 176.300 -0.275 0.000 1.063 60 M CA 1.796 56.875 55.300 -0.369 0.000 1.114 60 M CB -0.791 31.338 32.600 -0.784 0.000 1.387 60 M HN 0.421 nan 8.290 nan 0.000 0.420 61 Q N -0.738 119.022 119.800 -0.067 0.000 2.096 61 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 61 Q C 1.831 177.837 176.000 0.011 0.000 0.982 61 Q CA 1.906 57.752 55.803 0.072 0.000 0.850 61 Q CB -0.670 28.144 28.738 0.127 0.000 0.901 61 Q HN 0.646 nan 8.270 nan 0.000 0.422 62 G N -0.119 108.671 108.800 -0.017 0.000 2.470 62 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 62 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 62 G C 1.212 176.092 174.900 -0.032 0.000 1.121 62 G CA 0.372 45.461 45.100 -0.018 0.000 0.766 62 G HN 0.307 nan 8.290 nan 0.000 0.553 63 Q N -0.245 119.516 119.800 -0.064 0.000 2.392 63 Q HA 0.321 4.661 4.340 0.000 0.000 0.203 63 Q C 2.219 178.194 176.000 -0.041 0.000 0.917 63 Q CA 0.735 56.499 55.803 -0.065 0.000 0.939 63 Q CB 0.626 29.298 28.738 -0.110 0.000 1.063 63 Q HN 0.485 nan 8.270 nan 0.000 0.516 64 A N 0.452 123.257 122.820 -0.025 0.000 2.108 64 A HA -0.005 4.315 4.320 0.000 0.000 0.206 64 A C 2.099 179.699 177.584 0.027 0.000 1.212 64 A CA 1.005 53.050 52.037 0.013 0.000 0.843 64 A CB -0.281 18.757 19.000 0.063 0.000 0.902 64 A HN 0.356 nan 8.150 nan 0.000 0.477 65 T N -1.822 112.746 114.554 0.024 0.000 2.897 65 T HA 0.039 4.389 4.350 0.000 0.000 0.271 65 T C 1.491 176.199 174.700 0.014 0.000 1.084 65 T CA 1.410 63.523 62.100 0.022 0.000 1.123 65 T CB -0.317 68.563 68.868 0.020 0.000 0.865 65 T HN 0.531 nan 8.240 nan 0.000 0.496 66 A N 0.542 123.368 122.820 0.010 0.000 2.307 66 A HA 0.558 4.878 4.320 0.000 0.000 0.218 66 A C 0.728 178.317 177.584 0.008 0.000 1.228 66 A CA -0.405 51.636 52.037 0.007 0.000 0.857 66 A CB -0.315 18.687 19.000 0.003 0.000 0.897 66 A HN 0.551 nan 8.150 nan 0.000 0.495 67 L N 1.716 122.947 121.223 0.013 0.000 2.292 67 L HA 0.304 4.644 4.340 0.000 0.000 0.284 67 L C 0.868 177.746 176.870 0.014 0.000 1.065 67 L CA -0.561 54.288 54.840 0.015 0.000 0.806 67 L CB 1.530 43.602 42.059 0.023 0.000 1.175 67 L HN 0.377 nan 8.230 nan 0.000 0.431 68 S N 0.358 116.064 115.700 0.011 0.000 2.634 68 S HA 0.132 4.602 4.470 0.000 0.000 0.261 68 S C 0.511 175.118 174.600 0.011 0.000 1.271 68 S CA -0.722 57.483 58.200 0.008 0.000 0.985 68 S CB 1.154 64.357 63.200 0.005 0.000 0.968 68 S HN 0.584 nan 8.310 nan 0.000 0.568 69 D N 0.812 121.217 120.400 0.008 0.000 2.219 69 D HA 0.067 4.707 4.640 0.000 0.000 0.205 69 D C 2.056 178.362 176.300 0.010 0.000 0.970 69 D CA 1.428 55.433 54.000 0.009 0.000 0.851 69 D CB -0.675 40.128 40.800 0.005 0.000 0.943 69 D HN 0.660 nan 8.370 nan 0.000 0.488 70 A N 0.822 123.647 122.820 0.008 0.000 1.929 70 A HA -0.148 4.172 4.320 0.000 0.000 0.216 70 A C 1.820 179.410 177.584 0.011 0.000 1.176 70 A CA 1.255 53.297 52.037 0.008 0.000 0.628 70 A CB -0.224 18.778 19.000 0.003 0.000 0.816 70 A HN -0.011 nan 8.150 nan 0.000 0.444 71 D N 0.298 120.705 120.400 0.012 0.000 2.104 71 D HA -0.144 4.496 4.640 0.000 0.000 0.194 71 D C 1.869 178.188 176.300 0.031 0.000 0.994 71 D CA 1.272 55.281 54.000 0.016 0.000 0.830 71 D CB -0.345 40.465 40.800 0.016 0.000 0.959 71 D HN 0.508 nan 8.370 nan 0.000 0.452 72 I N 1.111 121.700 120.570 0.031 0.000 2.163 72 I HA -0.290 3.880 4.170 0.000 0.000 0.243 72 I C 2.498 178.641 176.117 0.043 0.000 1.085 72 I CA 1.160 62.483 61.300 0.038 0.000 1.347 72 I CB -0.262 37.753 38.000 0.024 0.000 1.044 72 I HN -0.067 nan 8.210 nan 0.000 0.408 73 A N 1.014 123.852 122.820 0.031 0.000 1.908 73 A HA -0.226 4.094 4.320 0.000 0.000 0.218 73 A C 2.052 179.662 177.584 0.043 0.000 1.181 73 A CA 2.059 54.115 52.037 0.032 0.000 0.627 73 A CB -0.683 18.330 19.000 0.021 0.000 0.818 73 A HN 0.427 nan 8.150 nan 0.000 0.445 74 N N 0.144 118.867 118.700 0.038 0.000 2.106 74 N HA -0.076 4.664 4.740 0.000 0.000 0.188 74 N C 1.649 177.203 175.510 0.073 0.000 1.029 74 N CA 1.391 54.463 53.050 0.037 0.000 0.848 74 N CB -0.546 37.946 38.487 0.008 0.000 1.007 74 N HN 0.501 nan 8.380 nan 0.000 0.423 75 L N 0.570 121.851 121.223 0.097 0.000 2.093 75 L HA -0.068 4.272 4.340 0.000 0.000 0.208 75 L C 2.373 179.395 176.870 0.253 0.000 1.085 75 L CA 1.077 56.029 54.840 0.188 0.000 0.755 75 L CB -0.444 41.743 42.059 0.212 0.000 0.904 75 L HN 0.113 nan 8.230 nan 0.000 0.435 76 A N -0.024 122.895 122.820 0.165 0.000 1.898 76 A HA -0.135 4.185 4.320 0.000 0.000 0.216 76 A C 2.540 180.194 177.584 0.116 0.000 1.181 76 A CA 1.615 53.736 52.037 0.139 0.000 0.620 76 A CB -0.684 18.361 19.000 0.076 0.000 0.819 76 A HN 0.382 nan 8.150 nan 0.000 0.442 77 A N -1.152 121.725 122.820 0.095 0.000 1.877 77 A HA -0.120 4.200 4.320 0.000 0.000 0.216 77 A C 2.167 179.799 177.584 0.080 0.000 1.186 77 A CA 1.782 53.864 52.037 0.074 0.000 0.620 77 A CB -0.913 18.125 19.000 0.063 0.000 0.822 77 A HN 0.771 nan 8.150 nan 0.000 0.443 78 Y N -0.746 119.523 120.300 -0.052 0.000 2.114 78 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 78 Y C 2.176 177.989 175.900 -0.144 0.000 1.143 78 Y CA 1.861 59.876 58.100 -0.143 0.000 1.135 78 Y CB -0.831 37.468 38.460 -0.269 0.000 0.980 78 Y HN 0.358 nan 8.280 nan 0.000 0.499 79 Y N -0.041 120.081 120.300 -0.297 0.000 2.242 79 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 79 Y C 2.739 178.503 175.900 -0.226 0.000 1.137 79 Y CA 1.340 59.210 58.100 -0.382 0.000 1.181 79 Y CB -1.140 37.202 38.460 -0.197 0.000 0.989 79 Y HN 0.251 nan 8.280 nan 0.000 0.527 80 A N -0.469 122.370 122.820 0.033 0.000 1.972 80 A HA -0.202 4.118 4.320 0.000 0.000 0.219 80 A C 2.406 179.977 177.584 -0.021 0.000 1.169 80 A CA 1.939 53.987 52.037 0.020 0.000 0.635 80 A CB -1.015 18.008 19.000 0.039 0.000 0.810 80 A HN 0.472 nan 8.150 nan 0.000 0.446 81 S N -0.031 115.634 115.700 -0.059 0.000 2.489 81 S HA -0.017 4.453 4.470 0.000 0.000 0.228 81 S C 0.679 175.231 174.600 -0.079 0.000 0.995 81 S CA 0.006 58.175 58.200 -0.053 0.000 0.934 81 S CB -0.493 62.692 63.200 -0.024 0.000 0.771 81 S HN 0.466 nan 8.310 nan 0.000 0.522 82 N N 3.535 122.148 118.700 -0.145 0.000 2.482 82 N HA 0.333 5.073 4.740 0.000 0.000 0.260 82 N C -2.777 172.704 175.510 -0.048 0.000 1.236 82 N CA -1.550 51.429 53.050 -0.118 0.000 0.938 82 N CB 0.284 38.671 38.487 -0.167 0.000 1.128 82 N HN 0.298 nan 8.380 nan 0.000 0.448 83 P HA 0.092 nan 4.420 nan 0.000 0.276 83 P C -0.121 177.177 177.300 -0.004 0.000 1.235 83 P CA -0.175 62.919 63.100 -0.010 0.000 0.772 83 P CB 0.709 32.407 31.700 -0.003 0.000 0.871 84 A N 4.024 126.843 122.820 -0.002 0.000 2.084 84 A HA -0.110 4.210 4.320 0.000 0.000 0.221 84 A C 1.975 179.564 177.584 0.007 0.000 1.161 84 A CA 2.038 54.076 52.037 0.002 0.000 0.653 84 A CB -1.014 17.986 19.000 -0.000 0.000 0.802 84 A HN 0.579 nan 8.150 nan 0.000 0.457 85 A N -2.178 120.646 122.820 0.007 0.000 2.169 85 A HA 0.606 4.926 4.320 0.000 0.000 0.210 85 A C 1.127 178.719 177.584 0.014 0.000 1.168 85 A CA 1.175 53.218 52.037 0.010 0.000 0.813 85 A CB -0.607 18.397 19.000 0.007 0.000 0.861 85 A HN 2.254 nan 8.150 nan 0.000 0.481 86 A N 0.000 122.828 122.820 0.014 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.048 52.037 0.019 0.000 0.836 86 A CB 0.000 19.016 19.000 0.026 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486