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 1chq_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKDEMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.268 nan 4.420 nan 0.000 0.268 2 P C -0.465 176.828 177.300 -0.011 0.000 1.205 2 P CA -0.195 62.893 63.100 -0.020 0.000 0.771 2 P CB 0.897 32.579 31.700 -0.031 0.000 0.858 3 Q N 1.561 121.353 119.800 -0.014 0.000 2.201 3 Q HA 0.157 4.497 4.340 0.000 0.000 0.236 3 Q C -0.408 175.585 176.000 -0.012 0.000 0.857 3 Q CA -0.259 55.538 55.803 -0.010 0.000 1.025 3 Q CB -0.026 28.707 28.738 -0.010 0.000 1.124 3 Q HN 0.613 nan 8.270 nan 0.000 0.473 4 N N -2.227 116.464 118.700 -0.014 0.000 3.521 4 N HA 0.018 4.758 4.740 0.000 0.000 0.228 4 N C -0.211 175.286 175.510 -0.022 0.000 1.328 4 N CA -0.708 52.331 53.050 -0.018 0.000 0.907 4 N CB -0.020 38.454 38.487 -0.021 0.000 1.487 4 N HN -0.002 nan 8.380 nan 0.000 0.503 5 I N -0.148 120.407 120.570 -0.025 0.000 2.248 5 I HA -0.320 3.851 4.170 0.000 0.000 0.248 5 I C 1.842 177.933 176.117 -0.043 0.000 1.107 5 I CA 2.565 63.845 61.300 -0.033 0.000 1.373 5 I CB -0.129 37.845 38.000 -0.043 0.000 1.055 5 I HN 0.860 nan 8.210 nan 0.000 0.418 6 T N -1.787 112.740 114.554 -0.046 0.000 2.643 6 T HA -0.197 4.154 4.350 0.000 0.000 0.264 6 T C 1.645 176.311 174.700 -0.057 0.000 1.045 6 T CA 1.503 63.571 62.100 -0.054 0.000 1.155 6 T CB -0.648 68.190 68.868 -0.050 0.000 0.863 6 T HN 0.297 nan 8.240 nan 0.000 0.420 7 D N 1.392 121.762 120.400 -0.050 0.000 2.092 7 D HA -0.043 4.597 4.640 0.000 0.000 0.193 7 D C 2.164 178.419 176.300 -0.075 0.000 0.994 7 D CA 0.895 54.859 54.000 -0.059 0.000 0.828 7 D CB -0.698 40.074 40.800 -0.047 0.000 0.963 7 D HN 0.310 nan 8.370 nan 0.000 0.450 8 L N 0.312 121.505 121.223 -0.050 0.000 2.081 8 L HA -0.221 4.119 4.340 0.000 0.000 0.212 8 L C 2.480 179.325 176.870 -0.043 0.000 1.080 8 L CA 1.234 56.056 54.840 -0.031 0.000 0.754 8 L CB -0.131 41.945 42.059 0.028 0.000 0.893 8 L HN 0.154 nan 8.230 nan 0.000 0.433 9 c N -0.442 118.135 118.600 -0.038 0.000 2.432 9 c HA 0.003 4.573 4.570 0.000 0.000 0.280 9 c C 2.916 176.954 174.090 -0.086 0.000 1.353 9 c CA 0.584 56.892 56.329 -0.037 0.000 1.766 9 c CB -0.997 41.468 42.510 -0.074 0.000 1.924 9 c HN 0.650 nan 8.230 nan 0.000 0.509 10 A N -0.217 122.531 122.820 -0.119 0.000 2.121 10 A HA -0.092 4.228 4.320 0.000 0.000 0.218 10 A C 1.888 179.357 177.584 -0.191 0.000 1.154 10 A CA 1.220 53.181 52.037 -0.125 0.000 0.679 10 A CB -0.471 18.470 19.000 -0.099 0.000 0.795 10 A HN 0.786 nan 8.150 nan 0.000 0.458 11 E N -1.662 118.309 120.200 -0.381 0.000 2.489 11 E HA 0.076 4.426 4.350 0.000 0.000 0.193 11 E C -0.692 175.471 176.600 -0.728 0.000 1.057 11 E CA -0.048 56.002 56.400 -0.584 0.000 0.866 11 E CB 0.104 29.315 29.700 -0.814 0.000 0.916 11 E HN 0.733 nan 8.360 nan 0.000 0.500 12 Y N -1.016 119.313 120.300 0.048 0.000 2.650 12 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 12 Y C 0.076 176.082 175.900 0.177 0.000 1.082 12 Y CA -1.606 56.569 58.100 0.125 0.000 1.171 12 Y CB 0.404 38.944 38.460 0.133 0.000 1.326 12 Y HN -0.110 nan 8.280 nan 0.000 0.513 13 H N 1.471 120.759 119.070 0.364 0.000 3.015 13 H HA 0.227 4.783 4.556 0.001 0.000 0.268 13 H C -0.479 175.019 175.328 0.283 0.000 1.113 13 H CA -0.142 56.065 56.048 0.264 0.000 1.479 13 H CB -0.793 29.114 29.762 0.241 0.000 1.493 13 H HN 0.642 nan 8.280 nan 0.000 0.486 14 N N 2.788 121.405 118.700 -0.139 0.000 2.696 14 N HA -0.202 4.538 4.740 0.000 0.000 0.256 14 N C -0.828 174.697 175.510 0.025 0.000 1.031 14 N CA 0.687 53.664 53.050 -0.122 0.000 0.730 14 N CB -0.691 37.642 38.487 -0.257 0.000 0.894 14 N HN 0.718 nan 8.380 nan 0.000 0.544 15 T N -1.527 113.014 114.554 -0.022 0.000 2.952 15 T HA 0.635 4.985 4.350 0.000 0.000 0.286 15 T C -0.244 174.390 174.700 -0.109 0.000 1.024 15 T CA -0.880 61.142 62.100 -0.131 0.000 1.029 15 T CB 2.388 71.123 68.868 -0.223 0.000 1.094 15 T HN 0.315 nan 8.240 nan 0.000 0.515 16 Q N 0.438 120.165 119.800 -0.122 0.000 2.340 16 Q HA 0.581 4.922 4.340 0.000 0.000 0.276 16 Q C -1.531 174.420 176.000 -0.083 0.000 1.048 16 Q CA -1.131 54.601 55.803 -0.119 0.000 0.832 16 Q CB 1.562 30.207 28.738 -0.156 0.000 1.373 16 Q HN 0.483 nan 8.270 nan 0.000 0.409 17 I N 2.752 123.246 120.570 -0.127 0.000 2.365 17 I HA 0.289 4.459 4.170 0.000 0.000 0.291 17 I C -0.173 175.855 176.117 -0.147 0.000 1.004 17 I CA -0.201 61.043 61.300 -0.094 0.000 1.311 17 I CB 0.729 38.671 38.000 -0.096 0.000 1.401 17 I HN 0.700 nan 8.210 nan 0.000 0.491 18 H N 4.312 123.309 119.070 -0.123 0.000 2.505 18 H HA 0.322 4.879 4.556 0.000 0.000 0.338 18 H C -0.481 174.761 175.328 -0.144 0.000 1.057 18 H CA -0.476 55.513 56.048 -0.099 0.000 1.202 18 H CB 2.033 31.750 29.762 -0.075 0.000 1.466 18 H HN 0.401 nan 8.280 nan 0.000 0.499 19 T N 4.941 119.481 114.554 -0.022 0.000 2.767 19 T HA 0.169 4.519 4.350 0.000 0.000 0.284 19 T C 1.079 175.721 174.700 -0.097 0.000 0.973 19 T CA -0.541 61.517 62.100 -0.069 0.000 0.996 19 T CB 1.019 69.853 68.868 -0.057 0.000 0.927 19 T HN 0.325 nan 8.240 nan 0.000 0.456 20 L N 2.293 123.411 121.223 -0.175 0.000 2.586 20 L HA 0.322 4.662 4.340 0.000 0.000 0.204 20 L C 1.114 177.894 176.870 -0.151 0.000 1.053 20 L CA 0.490 55.173 54.840 -0.261 0.000 0.856 20 L CB -0.795 40.873 42.059 -0.651 0.000 1.192 20 L HN 0.668 nan 8.230 nan 0.000 0.484 21 N N 1.891 120.524 118.700 -0.111 0.000 2.721 21 N HA -0.209 4.531 4.740 0.000 0.000 0.249 21 N C -0.331 175.184 175.510 0.008 0.000 1.072 21 N CA 1.126 54.154 53.050 -0.037 0.000 0.710 21 N CB -0.638 37.834 38.487 -0.026 0.000 0.993 21 N HN 0.472 nan 8.380 nan 0.000 0.547 22 D N -0.374 120.048 120.400 0.036 0.000 2.579 22 D HA 0.384 5.025 4.640 0.000 0.000 0.257 22 D C -0.568 175.923 176.300 0.318 0.000 1.176 22 D CA -0.619 53.479 54.000 0.164 0.000 0.914 22 D CB 1.136 42.061 40.800 0.208 0.000 1.431 22 D HN 0.177 nan 8.370 nan 0.000 0.454 23 K N 0.555 121.142 120.400 0.312 0.000 2.090 23 K HA 0.544 4.864 4.320 0.000 0.000 0.250 23 K C 0.046 176.838 176.600 0.321 0.000 1.004 23 K CA -0.735 55.720 56.287 0.281 0.000 0.919 23 K CB 0.978 33.561 32.500 0.138 0.000 1.045 23 K HN 0.344 nan 8.250 nan 0.000 0.471 24 I N 1.850 122.486 120.570 0.111 0.000 2.588 24 I HA -0.034 4.136 4.170 0.000 0.000 0.283 24 I C 0.790 176.933 176.117 0.043 0.000 1.119 24 I CA -0.194 60.968 61.300 -0.231 0.000 1.419 24 I CB 0.330 38.283 38.000 -0.078 0.000 1.394 24 I HN 0.679 nan 8.210 nan 0.000 0.562 25 F N 4.776 124.651 119.950 -0.125 0.000 2.219 25 F HA 0.020 4.547 4.527 0.000 0.000 0.294 25 F C 1.181 177.033 175.800 0.087 0.000 1.086 25 F CA 0.556 58.582 58.000 0.042 0.000 1.330 25 F CB 0.313 39.328 39.000 0.025 0.000 1.047 25 F HN 0.544 nan 8.300 nan 0.000 0.495 26 S N -1.570 114.013 115.700 -0.195 0.000 2.579 26 S HA 0.439 4.909 4.470 0.000 0.000 0.272 26 S C -1.673 172.672 174.600 -0.426 0.000 1.141 26 S CA -0.646 57.320 58.200 -0.389 0.000 0.843 26 S CB 1.842 64.929 63.200 -0.189 0.000 1.122 26 S HN 0.225 nan 8.310 nan 0.000 0.468 27 Y N 0.622 120.469 120.300 -0.757 0.000 2.406 27 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 27 Y C -1.127 174.576 175.900 -0.329 0.000 0.975 27 Y CA -0.183 57.588 58.100 -0.548 0.000 1.056 27 Y CB 2.264 40.270 38.460 -0.756 0.000 1.210 27 Y HN 0.876 nan 8.280 nan 0.000 0.448 28 T N 6.221 120.380 114.554 -0.659 0.000 2.848 28 T HA 0.306 4.656 4.350 0.000 0.000 0.285 28 T C -1.484 172.829 174.700 -0.646 0.000 0.995 28 T CA -0.740 61.067 62.100 -0.488 0.000 0.970 28 T CB 1.331 70.038 68.868 -0.268 0.000 0.976 28 T HN 0.679 nan 8.240 nan 0.000 0.441 29 E N 1.713 121.640 120.200 -0.455 0.000 2.210 29 E HA 0.560 4.911 4.350 0.000 0.000 0.266 29 E C -1.280 175.230 176.600 -0.151 0.000 0.883 29 E CA -0.526 55.683 56.400 -0.318 0.000 0.761 29 E CB 1.357 30.945 29.700 -0.187 0.000 1.156 29 E HN 0.509 nan 8.360 nan 0.000 0.412 30 S N 3.771 119.403 115.700 -0.113 0.000 2.561 30 S HA 0.314 4.784 4.470 0.000 0.000 0.303 30 S C -0.100 174.475 174.600 -0.041 0.000 1.110 30 S CA -0.717 57.441 58.200 -0.069 0.000 1.034 30 S CB 0.735 63.893 63.200 -0.070 0.000 1.010 30 S HN 0.554 nan 8.310 nan 0.000 0.482 31 L N 3.570 124.777 121.223 -0.026 0.000 2.769 31 L HA 0.722 5.062 4.340 0.000 0.000 0.240 31 L C 0.648 177.509 176.870 -0.014 0.000 1.163 31 L CA -0.248 54.583 54.840 -0.014 0.000 0.962 31 L CB -0.079 41.976 42.059 -0.006 0.000 1.258 31 L HN 0.554 nan 8.230 nan 0.000 0.513 32 A N 1.151 123.959 122.820 -0.020 0.000 2.473 32 A HA 0.526 4.847 4.320 0.000 0.000 0.282 32 A C 1.218 178.792 177.584 -0.016 0.000 1.163 32 A CA 0.196 52.222 52.037 -0.018 0.000 0.827 32 A CB -1.122 17.865 19.000 -0.022 0.000 1.098 32 A HN 0.593 nan 8.150 nan 0.000 0.515 33 G N 1.132 109.924 108.800 -0.013 0.000 2.764 33 G HA2 0.334 4.294 3.960 0.000 0.000 0.264 33 G HA3 0.334 4.294 3.960 0.000 0.000 0.264 33 G C 1.206 176.098 174.900 -0.014 0.000 0.517 33 G CA 0.937 46.029 45.100 -0.013 0.000 1.109 33 G HN 2.370 nan 8.290 nan 0.000 0.249 34 K N -0.904 119.487 120.400 -0.014 0.000 3.658 34 K HA -0.315 4.005 4.320 0.000 0.000 0.372 34 K C 1.602 178.193 176.600 -0.015 0.000 0.598 34 K CA 2.877 59.154 56.287 -0.016 0.000 1.635 34 K CB -2.148 nan 32.500 nan 0.000 1.178 34 K HN 2.382 nan 8.250 nan 0.000 0.470 35 D N 1.652 122.043 120.400 -0.016 0.000 2.894 35 D HA 0.478 5.118 4.640 0.000 0.000 0.248 35 D C 0.148 176.438 176.300 -0.017 0.000 1.291 35 D CA 0.338 54.328 54.000 -0.016 0.000 0.840 35 D CB -0.138 nan 40.800 nan 0.000 1.044 35 D HN 0.761 nan 8.370 nan 0.000 0.484 36 E N 0.709 120.903 120.200 -0.011 0.000 2.562 36 E HA 0.278 4.628 4.350 0.000 0.000 0.241 36 E C 0.547 177.141 176.600 -0.010 0.000 1.136 36 E CA 0.396 56.791 56.400 -0.009 0.000 0.952 36 E CB -0.259 29.442 29.700 0.002 0.000 0.975 36 E HN 0.826 nan 8.360 nan 0.000 0.494 37 M N 0.129 119.712 119.600 -0.028 0.000 2.593 37 M HA 0.835 5.316 4.480 0.000 0.000 0.290 37 M C -1.311 174.940 176.300 -0.083 0.000 1.244 37 M CA -1.230 54.048 55.300 -0.036 0.000 0.857 37 M CB 2.405 34.986 32.600 -0.032 0.000 1.738 37 M HN 0.211 nan 8.290 nan 0.000 0.461 38 A N 2.978 125.750 122.820 -0.080 0.000 2.330 38 A HA 0.883 5.203 4.320 0.000 0.000 0.313 38 A C -1.165 176.343 177.584 -0.125 0.000 1.124 38 A CA -0.723 51.213 52.037 -0.168 0.000 0.774 38 A CB 0.932 19.893 19.000 -0.064 0.000 1.198 38 A HN 0.874 nan 8.150 nan 0.000 0.465 39 I N 3.471 123.915 120.570 -0.211 0.000 2.545 39 I HA 0.537 4.707 4.170 0.000 0.000 0.292 39 I C -0.498 175.544 176.117 -0.125 0.000 1.040 39 I CA -0.678 60.553 61.300 -0.116 0.000 1.068 39 I CB 1.978 39.909 38.000 -0.114 0.000 1.251 39 I HN 0.737 nan 8.210 nan 0.000 0.424 40 I N 2.315 122.880 120.570 -0.009 0.000 2.689 40 I HA 0.831 5.001 4.170 0.000 0.000 0.299 40 I C -0.455 175.662 176.117 0.001 0.000 1.059 40 I CA -0.353 60.938 61.300 -0.015 0.000 1.055 40 I CB 2.457 40.483 38.000 0.043 0.000 1.243 40 I HN 0.610 nan 8.210 nan 0.000 0.425 41 T N 1.113 115.625 114.554 -0.071 0.000 2.906 41 T HA 0.672 5.022 4.350 0.000 0.000 0.295 41 T C -0.927 173.729 174.700 -0.072 0.000 1.061 41 T CA -0.487 61.617 62.100 0.006 0.000 1.000 41 T CB 1.560 70.460 68.868 0.053 0.000 1.103 41 T HN 0.460 nan 8.240 nan 0.000 0.486 42 F N 1.485 121.569 119.950 0.224 0.000 2.450 42 F HA 0.484 5.011 4.527 0.000 0.000 0.328 42 F C 2.016 177.902 175.800 0.143 0.000 1.068 42 F CA -1.162 56.983 58.000 0.242 0.000 1.007 42 F CB 1.727 40.864 39.000 0.228 0.000 1.251 42 F HN 0.837 nan 8.300 nan 0.000 0.492 43 K N 0.309 120.881 120.400 0.286 0.000 2.218 43 K HA -0.242 4.078 4.320 0.000 0.000 0.205 43 K C 0.832 177.416 176.600 -0.027 0.000 1.046 43 K CA 2.020 58.278 56.287 -0.048 0.000 0.933 43 K CB -0.576 31.921 32.500 -0.004 0.000 0.728 43 K HN 0.668 nan 8.250 nan 0.000 0.454 44 N N 0.544 119.308 118.700 0.108 0.000 2.567 44 N HA -0.010 4.730 4.740 0.000 0.000 0.195 44 N C 1.137 176.680 175.510 0.057 0.000 1.242 44 N CA 0.998 54.092 53.050 0.073 0.000 0.884 44 N CB 0.138 38.686 38.487 0.101 0.000 1.007 44 N HN 0.558 nan 8.380 nan 0.000 0.450 45 G N -1.183 107.641 108.800 0.041 0.000 2.253 45 G HA2 -0.276 3.685 3.960 0.000 0.000 0.251 45 G HA3 -0.276 3.685 3.960 0.000 0.000 0.251 45 G C 0.325 175.230 174.900 0.009 0.000 0.998 45 G CA 0.289 45.393 45.100 0.007 0.000 0.621 45 G HN 0.882 nan 8.290 nan 0.000 0.524 46 A N 0.301 123.167 122.820 0.076 0.000 2.540 46 A HA 0.561 4.881 4.320 0.000 0.000 0.239 46 A C 0.591 178.046 177.584 -0.214 0.000 1.061 46 A CA 1.719 53.733 52.037 -0.039 0.000 0.758 46 A CB 0.240 19.372 19.000 0.219 0.000 0.991 46 A HN 0.901 nan 8.150 nan 0.000 0.502 47 T N 2.265 116.436 114.554 -0.638 0.000 2.861 47 T HA 0.676 5.027 4.350 0.000 0.000 0.287 47 T C -0.986 173.107 174.700 -1.011 0.000 1.003 47 T CA 0.028 61.791 62.100 -0.563 0.000 0.977 47 T CB 0.585 69.286 68.868 -0.279 0.000 0.996 47 T HN 0.410 nan 8.240 nan 0.000 0.448 48 F N 1.309 121.299 119.950 0.067 0.000 2.629 48 F HA 0.666 5.194 4.527 0.000 0.000 0.316 48 F C -0.033 175.800 175.800 0.054 0.000 1.081 48 F CA -1.086 56.961 58.000 0.077 0.000 0.954 48 F CB 1.994 41.061 39.000 0.112 0.000 1.337 48 F HN 0.494 nan 8.300 nan 0.000 0.474 49 Q N -0.072 119.876 119.800 0.246 0.000 2.416 49 Q HA 0.787 5.128 4.340 0.000 0.000 0.281 49 Q C -2.204 173.900 176.000 0.174 0.000 1.067 49 Q CA -1.111 54.780 55.803 0.146 0.000 0.809 49 Q CB 2.512 31.297 28.738 0.078 0.000 1.418 49 Q HN 0.439 nan 8.270 nan 0.000 0.411 50 V N 1.574 121.566 119.914 0.129 0.000 2.439 50 V HA 0.207 4.327 4.120 0.000 0.000 0.282 50 V C 0.138 176.297 176.094 0.107 0.000 1.039 50 V CA -0.523 61.858 62.300 0.136 0.000 0.913 50 V CB 1.208 33.098 31.823 0.112 0.000 0.983 50 V HN 0.800 nan 8.190 nan 0.000 0.460 51 E N 2.346 122.614 120.200 0.114 0.000 2.414 51 E HA 0.124 4.474 4.350 0.000 0.000 0.263 51 E C -0.560 176.077 176.600 0.062 0.000 1.000 51 E CA -0.271 56.168 56.400 0.065 0.000 0.914 51 E CB 1.088 30.794 29.700 0.010 0.000 0.948 51 E HN 0.521 nan 8.360 nan 0.000 0.444 52 V N 6.689 126.632 119.914 0.049 0.000 2.585 52 V HA 0.026 4.147 4.120 0.000 0.000 0.296 52 V C -1.689 174.459 176.094 0.090 0.000 1.035 52 V CA -1.187 61.143 62.300 0.050 0.000 1.084 52 V CB 0.408 32.242 31.823 0.019 0.000 0.953 52 V HN 0.697 nan 8.190 nan 0.000 0.483 53 P HA 0.044 nan 4.420 nan 0.000 0.257 53 P C 0.373 177.629 177.300 -0.073 0.000 1.359 53 P CA 0.323 63.521 63.100 0.164 0.000 1.239 53 P CB -0.088 31.688 31.700 0.126 0.000 1.549 54 G N 2.127 110.754 108.800 -0.289 0.000 2.503 54 G HA2 0.221 4.181 3.960 0.000 0.000 0.257 54 G HA3 0.221 4.181 3.960 0.000 0.000 0.257 54 G C 1.146 175.608 174.900 -0.729 0.000 1.214 54 G CA -0.219 44.606 45.100 -0.458 0.000 0.839 54 G HN 0.399 nan 8.290 nan 0.000 0.559 55 S N 0.303 115.789 115.700 -0.358 0.000 2.436 55 S HA -0.157 4.314 4.470 0.000 0.000 0.228 55 S C 1.992 176.469 174.600 -0.204 0.000 1.014 55 S CA 1.290 59.346 58.200 -0.241 0.000 0.950 55 S CB -0.211 62.913 63.200 -0.127 0.000 0.784 55 S HN 0.656 nan 8.310 nan 0.000 0.504 56 Q N 2.116 121.798 119.800 -0.197 0.000 2.364 56 Q HA -0.055 4.285 4.340 0.000 0.000 0.209 56 Q C 0.841 176.820 176.000 -0.035 0.000 0.977 56 Q CA 1.085 56.829 55.803 -0.099 0.000 0.885 56 Q CB -1.119 27.575 28.738 -0.075 0.000 0.941 56 Q HN 0.972 nan 8.270 nan 0.000 0.464 57 H N -0.207 118.845 119.070 -0.029 0.000 2.463 57 H HA 0.424 4.980 4.556 0.000 0.000 0.332 57 H C 0.359 175.676 175.328 -0.018 0.000 1.127 57 H CA -1.212 54.818 56.048 -0.029 0.000 1.238 57 H CB 1.249 30.985 29.762 -0.042 0.000 1.478 57 H HN 0.169 nan 8.280 nan 0.000 0.499 58 I N -0.048 120.637 120.570 0.192 0.000 3.245 58 I HA -0.179 3.991 4.170 0.000 0.000 0.290 58 I C 0.254 176.471 176.117 0.166 0.000 1.269 58 I CA 0.010 61.383 61.300 0.122 0.000 1.383 58 I CB 0.455 38.492 38.000 0.060 0.000 1.337 58 I HN 0.601 nan 8.210 nan 0.000 0.599 59 D N 1.613 122.071 120.400 0.096 0.000 2.224 59 D HA -0.108 4.532 4.640 0.000 0.000 0.205 59 D C 2.316 178.650 176.300 0.056 0.000 0.965 59 D CA 1.638 55.689 54.000 0.085 0.000 0.852 59 D CB 0.012 40.843 40.800 0.051 0.000 0.947 59 D HN 0.798 nan 8.370 nan 0.000 0.494 60 S N 0.031 115.751 115.700 0.034 0.000 2.423 60 S HA -0.128 4.343 4.470 0.000 0.000 0.231 60 S C 1.800 176.392 174.600 -0.014 0.000 1.014 60 S CA 0.634 58.842 58.200 0.013 0.000 0.965 60 S CB -0.106 63.100 63.200 0.010 0.000 0.785 60 S HN 0.076 nan 8.310 nan 0.000 0.495 61 Q N 1.330 121.105 119.800 -0.042 0.000 2.230 61 Q HA 0.125 4.466 4.340 0.000 0.000 0.202 61 Q C 1.917 177.803 176.000 -0.190 0.000 0.963 61 Q CA 1.081 56.773 55.803 -0.184 0.000 0.866 61 Q CB -0.206 28.308 28.738 -0.374 0.000 0.931 61 Q HN 0.650 nan 8.270 nan 0.000 0.452 62 K N 0.569 120.970 120.400 0.001 0.000 2.167 62 K HA -0.110 4.210 4.320 0.000 0.000 0.203 62 K C 1.854 178.480 176.600 0.045 0.000 1.052 62 K CA 0.997 57.344 56.287 0.100 0.000 0.956 62 K CB 0.204 32.806 32.500 0.170 0.000 0.735 62 K HN 0.022 nan 8.250 nan 0.000 0.451 63 K N 0.810 121.225 120.400 0.026 0.000 2.155 63 K HA 0.038 4.359 4.320 0.000 0.000 0.203 63 K C 1.771 178.380 176.600 0.014 0.000 1.052 63 K CA 1.382 57.683 56.287 0.022 0.000 0.948 63 K CB -0.532 31.980 32.500 0.020 0.000 0.728 63 K HN -0.013 nan 8.250 nan 0.000 0.448 64 A N 1.570 124.388 122.820 -0.002 0.000 1.873 64 A HA 0.023 4.343 4.320 0.000 0.000 0.215 64 A C 2.333 179.922 177.584 0.009 0.000 1.186 64 A CA 1.524 53.560 52.037 -0.003 0.000 0.616 64 A CB -0.736 18.251 19.000 -0.022 0.000 0.823 64 A HN 0.292 nan 8.150 nan 0.000 0.442 65 I N -0.307 120.262 120.570 -0.002 0.000 2.208 65 I HA -0.234 3.936 4.170 0.000 0.000 0.245 65 I C 2.452 178.596 176.117 0.045 0.000 1.097 65 I CA 1.310 62.624 61.300 0.024 0.000 1.363 65 I CB -0.328 37.682 38.000 0.017 0.000 1.051 65 I HN 0.315 nan 8.210 nan 0.000 0.413 66 E N 0.457 120.682 120.200 0.042 0.000 2.106 66 E HA -0.219 4.132 4.350 0.000 0.000 0.192 66 E C 2.136 178.763 176.600 0.045 0.000 0.984 66 E CA 0.876 57.304 56.400 0.047 0.000 0.806 66 E CB -0.326 29.398 29.700 0.041 0.000 0.750 66 E HN 0.446 nan 8.360 nan 0.000 0.458 67 R N 0.337 120.858 120.500 0.036 0.000 2.073 67 R HA -0.145 4.195 4.340 0.000 0.000 0.234 67 R C 2.333 178.658 176.300 0.041 0.000 1.134 67 R CA 1.713 57.832 56.100 0.032 0.000 0.952 67 R CB -0.243 30.071 30.300 0.024 0.000 0.850 67 R HN 0.051 nan 8.270 nan 0.000 0.433 68 M N 1.385 121.013 119.600 0.048 0.000 2.108 68 M HA -0.165 4.316 4.480 0.000 0.000 0.261 68 M C 1.601 177.950 176.300 0.081 0.000 1.066 68 M CA 1.853 57.189 55.300 0.060 0.000 1.107 68 M CB -0.025 32.615 32.600 0.068 0.000 1.356 68 M HN 0.058 nan 8.290 nan 0.000 0.406 69 K N -0.447 120.007 120.400 0.091 0.000 2.211 69 K HA -0.125 4.195 4.320 0.000 0.000 0.203 69 K C 1.496 178.164 176.600 0.114 0.000 1.050 69 K CA 1.304 57.669 56.287 0.130 0.000 0.945 69 K CB -0.280 32.296 32.500 0.126 0.000 0.732 69 K HN 0.406 nan 8.250 nan 0.000 0.451 70 D N 0.287 120.727 120.400 0.066 0.000 2.103 70 D HA -0.086 4.554 4.640 0.000 0.000 0.199 70 D C 1.848 178.154 176.300 0.010 0.000 0.978 70 D CA 1.237 55.255 54.000 0.030 0.000 0.829 70 D CB -0.403 40.411 40.800 0.023 0.000 0.981 70 D HN 0.060 nan 8.370 nan 0.000 0.464 71 T N 1.409 115.978 114.554 0.026 0.000 2.720 71 T HA -0.096 4.254 4.350 0.000 0.000 0.268 71 T C 2.190 176.905 174.700 0.024 0.000 1.037 71 T CA 0.737 62.850 62.100 0.021 0.000 1.144 71 T CB -0.254 68.632 68.868 0.031 0.000 0.864 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.322 121.578 121.223 0.054 0.000 2.072 72 L HA 0.012 4.352 4.340 0.000 0.000 0.205 72 L C 2.911 179.755 176.870 -0.043 0.000 1.079 72 L CA 1.088 55.975 54.840 0.079 0.000 0.752 72 L CB -0.578 41.593 42.059 0.186 0.000 0.906 72 L HN 0.123 nan 8.230 nan 0.000 0.436 73 R N 0.851 121.237 120.500 -0.190 0.000 2.070 73 R HA -0.204 4.136 4.340 0.000 0.000 0.233 73 R C 2.319 178.476 176.300 -0.239 0.000 1.137 73 R CA 1.894 57.661 56.100 -0.554 0.000 0.945 73 R CB -0.408 29.604 30.300 -0.479 0.000 0.845 73 R HN 0.214 nan 8.270 nan 0.000 0.430 74 I N 1.276 121.771 120.570 -0.125 0.000 2.454 74 I HA -0.143 4.027 4.170 0.000 0.000 0.254 74 I C 2.115 178.191 176.117 -0.068 0.000 1.156 74 I CA 1.387 62.636 61.300 -0.084 0.000 1.433 74 I CB -0.238 37.730 38.000 -0.053 0.000 1.082 74 I HN 0.294 nan 8.210 nan 0.000 0.432 75 A N -0.603 122.196 122.820 -0.035 0.000 1.929 75 A HA -0.239 4.081 4.320 0.000 0.000 0.216 75 A C 2.323 179.891 177.584 -0.026 0.000 1.176 75 A CA 1.608 53.640 52.037 -0.009 0.000 0.628 75 A CB -1.152 17.870 19.000 0.038 0.000 0.816 75 A HN 0.579 nan 8.150 nan 0.000 0.444 76 Y N 0.661 120.893 120.300 -0.113 0.000 2.163 76 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 76 Y C 1.861 177.687 175.900 -0.123 0.000 1.136 76 Y CA 1.748 59.773 58.100 -0.125 0.000 1.147 76 Y CB -0.369 37.983 38.460 -0.180 0.000 0.987 76 Y HN 0.191 nan 8.280 nan 0.000 0.509 77 L N -0.255 120.742 121.223 -0.376 0.000 2.131 77 L HA -0.171 4.169 4.340 0.000 0.000 0.210 77 L C 2.266 178.963 176.870 -0.289 0.000 1.092 77 L CA 1.914 56.526 54.840 -0.379 0.000 0.759 77 L CB -0.867 41.084 42.059 -0.179 0.000 0.903 77 L HN 0.405 nan 8.230 nan 0.000 0.435 78 T N -4.601 109.835 114.554 -0.197 0.000 3.107 78 T HA 0.072 4.423 4.350 0.000 0.000 0.249 78 T C 0.620 175.245 174.700 -0.126 0.000 1.096 78 T CA -0.155 61.864 62.100 -0.135 0.000 1.012 78 T CB 0.042 68.861 68.868 -0.082 0.000 0.977 78 T HN 0.357 nan 8.240 nan 0.000 0.527 79 E N 0.260 120.359 120.200 -0.168 0.000 2.553 79 E HA -0.146 4.204 4.350 0.000 0.000 0.264 79 E C 0.134 176.713 176.600 -0.034 0.000 1.068 79 E CA 0.039 56.371 56.400 -0.113 0.000 0.774 79 E CB -1.939 27.699 29.700 -0.105 0.000 1.349 79 E HN 0.834 nan 8.360 nan 0.000 0.404 80 A N 1.672 124.480 122.820 -0.018 0.000 2.440 80 A HA 0.191 4.511 4.320 0.000 0.000 0.251 80 A C 0.503 178.122 177.584 0.059 0.000 1.089 80 A CA 0.091 52.137 52.037 0.015 0.000 0.779 80 A CB 0.527 19.536 19.000 0.014 0.000 1.022 80 A HN 0.233 nan 8.150 nan 0.000 0.492 81 K N 3.002 123.437 120.400 0.058 0.000 2.349 81 K HA 0.310 4.630 4.320 0.000 0.000 0.289 81 K C -0.178 176.473 176.600 0.085 0.000 1.064 81 K CA -0.295 56.042 56.287 0.083 0.000 0.947 81 K CB 0.353 32.884 32.500 0.051 0.000 1.007 81 K HN 0.680 nan 8.250 nan 0.000 0.478 82 V N 3.090 123.088 119.914 0.140 0.000 2.461 82 V HA 0.128 4.248 4.120 0.000 0.000 0.275 82 V C 0.992 177.085 176.094 -0.003 0.000 1.047 82 V CA -0.111 62.245 62.300 0.093 0.000 0.955 82 V CB 1.409 33.344 31.823 0.186 0.000 0.988 82 V HN 1.065 nan 8.190 nan 0.000 0.471 83 E N 4.911 125.097 120.200 -0.022 0.000 2.005 83 E HA 0.057 4.407 4.350 0.000 0.000 0.191 83 E C 0.428 176.974 176.600 -0.090 0.000 0.987 83 E CA 0.893 57.264 56.400 -0.049 0.000 0.814 83 E CB 0.298 29.978 29.700 -0.032 0.000 0.772 83 E HN 0.828 nan 8.360 nan 0.000 0.453 84 K N -0.201 120.144 120.400 -0.090 0.000 2.444 84 K HA 0.531 4.851 4.320 0.000 0.000 0.252 84 K C -1.084 175.430 176.600 -0.143 0.000 0.993 84 K CA -0.680 55.538 56.287 -0.115 0.000 0.847 84 K CB 2.169 34.619 32.500 -0.084 0.000 1.340 84 K HN 0.041 nan 8.250 nan 0.000 0.446 85 L N 0.944 122.057 121.223 -0.183 0.000 2.386 85 L HA 0.481 4.821 4.340 0.000 0.000 0.271 85 L C -1.026 175.747 176.870 -0.162 0.000 0.993 85 L CA -1.042 53.653 54.840 -0.241 0.000 0.819 85 L CB 2.072 43.817 42.059 -0.524 0.000 1.294 85 L HN 0.709 nan 8.230 nan 0.000 0.414 86 c N 5.091 123.590 118.600 -0.170 0.000 2.281 86 c HA 0.799 5.369 4.570 0.000 0.000 0.323 86 c C -0.048 173.889 174.090 -0.255 0.000 1.270 86 c CA -0.421 55.803 56.329 -0.176 0.000 1.559 86 c CB 0.008 42.409 42.510 -0.182 0.000 2.239 86 c HN 0.602 nan 8.230 nan 0.000 0.488 87 V N 3.655 123.454 119.914 -0.192 0.000 3.074 87 V HA 0.724 4.844 4.120 0.000 0.000 0.314 87 V C -0.763 175.220 176.094 -0.185 0.000 1.117 87 V CA -0.921 61.284 62.300 -0.158 0.000 1.014 87 V CB 1.725 33.583 31.823 0.058 0.000 1.057 87 V HN 0.890 nan 8.190 nan 0.000 0.438 88 W N 2.928 124.269 121.300 0.069 0.000 2.331 88 W HA 0.300 4.960 4.660 0.000 0.000 0.306 88 W C 0.866 177.414 176.519 0.048 0.000 1.162 88 W CA 0.044 57.423 57.345 0.056 0.000 1.232 88 W CB 1.298 30.805 29.460 0.080 0.000 1.235 88 W HN 1.050 nan 8.180 nan 0.000 0.479 89 N N 1.312 120.099 118.700 0.144 0.000 2.396 89 N HA -0.226 4.514 4.740 0.000 0.000 0.180 89 N C 0.903 176.586 175.510 0.289 0.000 1.028 89 N CA 0.981 54.063 53.050 0.053 0.000 0.893 89 N CB -0.511 37.947 38.487 -0.047 0.000 0.967 89 N HN 0.385 nan 8.380 nan 0.000 0.440 90 N N -0.265 118.580 118.700 0.241 0.000 2.535 90 N HA -0.041 4.699 4.740 0.000 0.000 0.203 90 N C -0.402 175.213 175.510 0.175 0.000 1.301 90 N CA 0.355 53.514 53.050 0.182 0.000 0.859 90 N CB 0.115 38.682 38.487 0.135 0.000 1.055 90 N HN 0.106 nan 8.380 nan 0.000 0.457 91 K N 0.119 120.669 120.400 0.251 0.000 2.509 91 K HA 0.438 4.758 4.320 0.000 0.000 0.266 91 K C -1.220 175.452 176.600 0.120 0.000 0.987 91 K CA -0.425 55.967 56.287 0.174 0.000 0.868 91 K CB 2.395 35.013 32.500 0.196 0.000 1.421 91 K HN -0.066 nan 8.250 nan 0.000 0.444 92 T N 2.910 117.468 114.554 0.006 0.000 3.335 92 T HA 0.292 4.642 4.350 0.000 0.000 0.321 92 T C -2.430 172.218 174.700 -0.087 0.000 0.960 92 T CA -0.978 61.049 62.100 -0.122 0.000 1.034 92 T CB 1.515 70.305 68.868 -0.131 0.000 1.040 92 T HN 0.448 nan 8.240 nan 0.000 0.454 93 P HA 0.204 nan 4.420 nan 0.000 0.270 93 P C -0.472 176.801 177.300 -0.045 0.000 1.223 93 P CA -0.320 62.678 63.100 -0.171 0.000 0.785 93 P CB 0.516 32.131 31.700 -0.142 0.000 0.923 94 H N -0.255 118.848 119.070 0.056 0.000 3.034 94 H HA 0.267 4.823 4.556 0.000 0.000 0.324 94 H C 0.612 176.102 175.328 0.271 0.000 1.015 94 H CA -0.432 55.728 56.048 0.187 0.000 1.429 94 H CB 0.346 30.248 29.762 0.234 0.000 1.429 94 H HN 0.529 nan 8.280 nan 0.000 0.585 95 A N 5.067 128.154 122.820 0.446 0.000 2.362 95 A HA 0.233 4.553 4.320 0.000 0.000 0.276 95 A C 0.296 178.177 177.584 0.496 0.000 1.153 95 A CA -0.549 51.752 52.037 0.441 0.000 0.813 95 A CB -0.074 19.179 19.000 0.423 0.000 1.081 95 A HN 0.694 nan 8.150 nan 0.000 0.507 96 I N 2.074 122.851 120.570 0.344 0.000 2.588 96 I HA 0.211 4.381 4.170 0.000 0.000 0.283 96 I C 1.242 177.442 176.117 0.137 0.000 1.119 96 I CA 0.352 61.748 61.300 0.160 0.000 1.419 96 I CB 1.510 39.578 38.000 0.114 0.000 1.394 96 I HN 0.782 nan 8.210 nan 0.000 0.562 97 A N 4.914 127.599 122.820 -0.225 0.000 2.066 97 A HA 0.746 5.066 4.320 0.000 0.000 0.198 97 A C 0.582 178.041 177.584 -0.207 0.000 1.405 97 A CA 0.542 52.314 52.037 -0.442 0.000 0.973 97 A CB 0.419 18.592 19.000 -1.377 0.000 1.026 97 A HN 0.743 nan 8.150 nan 0.000 0.474 98 A N -0.736 121.979 122.820 -0.176 0.000 2.606 98 A HA 0.735 5.055 4.320 0.000 0.000 0.293 98 A C -1.344 176.187 177.584 -0.089 0.000 1.082 98 A CA -0.217 51.760 52.037 -0.100 0.000 0.685 98 A CB 0.886 19.831 19.000 -0.092 0.000 1.284 98 A HN 0.851 nan 8.150 nan 0.000 0.408 99 I N 0.726 121.264 120.570 -0.053 0.000 2.752 99 I HA 0.660 4.830 4.170 0.000 0.000 0.295 99 I C -0.728 175.371 176.117 -0.030 0.000 1.219 99 I CA -0.270 61.002 61.300 -0.048 0.000 1.030 99 I CB 2.331 40.321 38.000 -0.016 0.000 1.259 99 I HN 0.944 nan 8.210 nan 0.000 0.423 100 S N 6.995 122.675 115.700 -0.032 0.000 2.542 100 S HA 0.803 5.273 4.470 0.000 0.000 0.293 100 S C -0.850 173.745 174.600 -0.009 0.000 1.089 100 S CA -0.892 57.296 58.200 -0.020 0.000 0.961 100 S CB 2.191 65.375 63.200 -0.027 0.000 1.062 100 S HN 0.637 nan 8.310 nan 0.000 0.483 101 M N 1.481 121.081 119.600 -0.000 0.000 2.518 101 M HA 0.833 5.314 4.480 0.000 0.000 0.300 101 M C -0.768 175.534 176.300 0.003 0.000 1.175 101 M CA -0.561 54.745 55.300 0.009 0.000 0.890 101 M CB 2.477 35.088 32.600 0.017 0.000 1.710 101 M HN 1.112 nan 8.290 nan 0.000 0.453 102 A N 1.989 124.812 122.820 0.005 0.000 2.569 102 A HA 0.618 4.938 4.320 0.000 0.000 0.292 102 A C -1.990 175.596 177.584 0.004 0.000 1.032 102 A CA -0.870 51.168 52.037 0.001 0.000 0.669 102 A CB 1.523 20.520 19.000 -0.005 0.000 1.290 102 A HN 0.833 nan 8.150 nan 0.000 0.422 103 N N 0.000 118.701 118.700 0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667