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 1n8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE EDKYTDKYDN INLDEILANK RLLVAYVNcV MERGKcSPEG KELKEHLQDA DATA SEQUENCE IENGCKKCTE NQEKGAYRVI EHLIKNEIEI WRELTAKYDP TGNWRKKYED DATA SEQUENCE RAK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.573 176.600 -0.046 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 2 D N -1.169 119.209 120.400 -0.036 0.000 3.027 2 D HA 0.340 4.981 4.640 0.001 0.000 0.219 2 D C 0.594 176.848 176.300 -0.077 0.000 1.110 2 D CA 1.599 55.583 54.000 -0.025 0.000 0.841 2 D CB -2.540 38.256 40.800 -0.006 0.000 1.096 2 D HN 2.087 nan 8.370 nan 0.000 0.435 3 K N -0.405 119.936 120.400 -0.098 0.000 2.469 3 K HA 0.561 4.881 4.320 0.001 0.000 0.274 3 K C 0.344 176.879 176.600 -0.109 0.000 0.983 3 K CA 0.404 56.591 56.287 -0.166 0.000 0.974 3 K CB -0.136 32.302 32.500 -0.103 0.000 0.913 3 K HN 0.824 nan 8.250 nan 0.000 0.493 4 Y N 0.441 120.688 120.300 -0.089 0.000 2.426 4 Y HA 0.106 4.656 4.550 0.000 0.000 0.344 4 Y C 1.844 177.674 175.900 -0.117 0.000 1.256 4 Y CA -0.276 57.723 58.100 -0.167 0.000 1.451 4 Y CB 1.011 39.343 38.460 -0.213 0.000 1.342 4 Y HN 0.746 nan 8.280 nan 0.000 0.600 5 T N 1.317 115.900 114.554 0.050 0.000 2.937 5 T HA -0.066 4.284 4.350 0.001 0.000 0.316 5 T C 0.537 175.238 174.700 0.002 0.000 1.079 5 T CA -0.353 61.744 62.100 -0.005 0.000 1.131 5 T CB 0.114 68.953 68.868 -0.048 0.000 1.000 5 T HN 0.760 nan 8.240 nan 0.000 0.549 6 D N 2.474 122.855 120.400 -0.031 0.000 2.363 6 D HA 0.021 4.662 4.640 0.001 0.000 0.214 6 D C 1.468 177.726 176.300 -0.069 0.000 1.093 6 D CA -0.088 53.898 54.000 -0.023 0.000 0.837 6 D CB -0.091 40.699 40.800 -0.017 0.000 0.948 6 D HN 0.784 nan 8.370 nan 0.000 0.507 7 K N 0.066 120.360 120.400 -0.177 0.000 2.283 7 K HA -0.167 4.153 4.320 0.001 0.000 0.202 7 K C 0.441 176.866 176.600 -0.291 0.000 1.048 7 K CA 0.762 56.881 56.287 -0.280 0.000 0.948 7 K CB -0.453 31.802 32.500 -0.410 0.000 0.742 7 K HN 0.123 nan 8.250 nan 0.000 0.458 8 Y N 1.350 121.650 120.300 0.001 0.000 2.485 8 Y HA 0.154 4.704 4.550 0.000 0.000 0.260 8 Y C 0.643 176.538 175.900 -0.009 0.000 1.173 8 Y CA -0.489 57.611 58.100 0.001 0.000 1.252 8 Y CB 0.232 38.695 38.460 0.005 0.000 1.123 8 Y HN 0.065 nan 8.280 nan 0.000 0.524 9 D N -0.042 120.412 120.400 0.091 0.000 2.378 9 D HA -0.116 4.524 4.640 0.001 0.000 0.222 9 D C 0.669 176.989 176.300 0.034 0.000 0.980 9 D CA 0.980 55.012 54.000 0.054 0.000 0.907 9 D CB -0.315 40.501 40.800 0.028 0.000 0.899 9 D HN 0.446 nan 8.370 nan 0.000 0.527 10 N N -0.066 118.658 118.700 0.039 0.000 2.313 10 N HA 0.125 4.865 4.740 0.001 0.000 0.207 10 N C 0.388 175.914 175.510 0.026 0.000 1.141 10 N CA -0.267 52.797 53.050 0.024 0.000 0.830 10 N CB 0.768 39.266 38.487 0.018 0.000 1.008 10 N HN 0.186 nan 8.380 nan 0.000 0.481 11 I N 1.029 121.620 120.570 0.034 0.000 2.880 11 I HA -0.120 4.051 4.170 0.001 0.000 0.296 11 I C 0.179 176.284 176.117 -0.021 0.000 1.220 11 I CA 0.188 61.496 61.300 0.013 0.000 1.435 11 I CB 0.442 38.435 38.000 -0.011 0.000 1.339 11 I HN 0.118 nan 8.210 nan 0.000 0.583 12 N N 7.149 125.835 118.700 -0.023 0.000 2.555 12 N HA 0.082 4.822 4.740 0.001 0.000 0.244 12 N C 0.396 175.863 175.510 -0.072 0.000 1.114 12 N CA -0.218 52.811 53.050 -0.036 0.000 0.963 12 N CB 0.598 39.073 38.487 -0.019 0.000 1.276 12 N HN 0.567 nan 8.380 nan 0.000 0.510 13 L N 2.188 123.356 121.223 -0.092 0.000 2.141 13 L HA -0.059 4.281 4.340 0.001 0.000 0.209 13 L C 1.806 178.599 176.870 -0.128 0.000 1.094 13 L CA 1.084 55.842 54.840 -0.136 0.000 0.763 13 L CB -0.320 41.660 42.059 -0.132 0.000 0.908 13 L HN 0.396 nan 8.230 nan 0.000 0.437 14 D N -0.134 120.212 120.400 -0.089 0.000 2.116 14 D HA -0.267 4.374 4.640 0.001 0.000 0.193 14 D C 2.053 178.306 176.300 -0.078 0.000 0.998 14 D CA 1.538 55.491 54.000 -0.077 0.000 0.836 14 D CB -0.032 40.739 40.800 -0.048 0.000 0.951 14 D HN 0.510 nan 8.370 nan 0.000 0.449 15 E N 0.367 120.531 120.200 -0.060 0.000 2.106 15 E HA -0.133 4.218 4.350 0.001 0.000 0.192 15 E C 2.360 178.928 176.600 -0.053 0.000 0.984 15 E CA 0.488 56.863 56.400 -0.043 0.000 0.806 15 E CB -0.056 29.631 29.700 -0.022 0.000 0.750 15 E HN 0.249 nan 8.360 nan 0.000 0.458 16 I N 0.876 121.397 120.570 -0.082 0.000 2.252 16 I HA -0.274 3.896 4.170 0.001 0.000 0.245 16 I C 2.330 178.365 176.117 -0.137 0.000 1.102 16 I CA 0.871 62.118 61.300 -0.088 0.000 1.385 16 I CB -0.152 37.742 38.000 -0.175 0.000 1.064 16 I HN 0.200 nan 8.210 nan 0.000 0.414 17 L N 0.355 121.444 121.223 -0.223 0.000 2.217 17 L HA -0.082 4.259 4.340 0.001 0.000 0.211 17 L C 2.626 179.362 176.870 -0.224 0.000 1.107 17 L CA 0.912 55.516 54.840 -0.393 0.000 0.783 17 L CB -0.584 41.144 42.059 -0.551 0.000 0.919 17 L HN 0.209 nan 8.230 nan 0.000 0.442 18 A N -0.352 122.402 122.820 -0.110 0.000 2.123 18 A HA 0.006 4.327 4.320 0.001 0.000 0.214 18 A C 0.347 177.924 177.584 -0.012 0.000 1.152 18 A CA 0.445 52.461 52.037 -0.036 0.000 0.728 18 A CB -0.362 18.622 19.000 -0.028 0.000 0.814 18 A HN 0.434 nan 8.150 nan 0.000 0.464 19 N N -0.803 117.886 118.700 -0.018 0.000 2.483 19 N HA 0.357 5.097 4.740 0.001 0.000 0.267 19 N C 0.245 175.763 175.510 0.013 0.000 0.998 19 N CA -0.483 52.568 53.050 0.002 0.000 0.918 19 N CB 1.778 40.267 38.487 0.003 0.000 1.215 19 N HN -0.004 nan 8.380 nan 0.000 0.500 20 K N 1.628 122.042 120.400 0.024 0.000 2.103 20 K HA -0.066 4.255 4.320 0.001 0.000 0.207 20 K C 1.759 178.378 176.600 0.031 0.000 1.048 20 K CA 1.489 57.796 56.287 0.033 0.000 0.930 20 K CB 0.070 32.592 32.500 0.035 0.000 0.716 20 K HN 0.432 nan 8.250 nan 0.000 0.444 21 R N -0.058 120.455 120.500 0.022 0.000 2.105 21 R HA -0.087 4.253 4.340 0.001 0.000 0.239 21 R C 2.091 178.405 176.300 0.023 0.000 1.135 21 R CA 1.532 57.642 56.100 0.016 0.000 0.967 21 R CB -0.212 30.093 30.300 0.008 0.000 0.861 21 R HN 0.219 nan 8.270 nan 0.000 0.442 22 L N 0.215 121.462 121.223 0.039 0.000 2.044 22 L HA -0.162 4.178 4.340 0.001 0.000 0.205 22 L C 2.442 179.405 176.870 0.155 0.000 1.075 22 L CA 0.460 55.349 54.840 0.082 0.000 0.747 22 L CB -0.545 41.568 42.059 0.089 0.000 0.903 22 L HN 0.237 nan 8.230 nan 0.000 0.435 23 L N -0.075 121.209 121.223 0.102 0.000 2.012 23 L HA -0.167 4.173 4.340 0.001 0.000 0.210 23 L C 2.399 179.340 176.870 0.118 0.000 1.073 23 L CA 1.735 56.636 54.840 0.102 0.000 0.748 23 L CB -0.506 41.573 42.059 0.034 0.000 0.891 23 L HN -0.078 nan 8.230 nan 0.000 0.431 24 V N 0.162 120.120 119.914 0.072 0.000 2.407 24 V HA -0.298 3.823 4.120 0.001 0.000 0.248 24 V C 2.819 178.931 176.094 0.030 0.000 1.055 24 V CA 1.551 63.881 62.300 0.050 0.000 1.049 24 V CB -1.389 30.453 31.823 0.031 0.000 0.662 24 V HN 0.639 nan 8.190 nan 0.000 0.455 25 A N -1.016 121.805 122.820 0.002 0.000 1.908 25 A HA -0.242 4.079 4.320 0.001 0.000 0.218 25 A C 2.064 179.570 177.584 -0.130 0.000 1.181 25 A CA 1.976 53.959 52.037 -0.089 0.000 0.627 25 A CB -0.750 18.152 19.000 -0.163 0.000 0.818 25 A HN 0.561 nan 8.150 nan 0.000 0.445 26 Y N -0.392 119.888 120.300 -0.033 0.000 2.200 26 Y HA -0.141 4.410 4.550 0.002 0.000 0.290 26 Y C 2.635 178.519 175.900 -0.026 0.000 1.137 26 Y CA 1.447 59.522 58.100 -0.041 0.000 1.163 26 Y CB -0.473 37.954 38.460 -0.056 0.000 0.988 26 Y HN 0.096 nan 8.280 nan 0.000 0.518 27 V N 0.431 120.425 119.914 0.133 0.000 2.295 27 V HA -0.311 3.809 4.120 0.001 0.000 0.246 27 V C 1.933 178.063 176.094 0.060 0.000 1.049 27 V CA 2.040 64.393 62.300 0.088 0.000 1.024 27 V CB -0.594 31.277 31.823 0.079 0.000 0.648 27 V HN 0.453 nan 8.190 nan 0.000 0.447 28 N N -0.392 118.327 118.700 0.032 0.000 2.166 28 N HA -0.182 4.559 4.740 0.001 0.000 0.186 28 N C 1.919 177.434 175.510 0.008 0.000 1.019 28 N CA 1.719 54.777 53.050 0.014 0.000 0.856 28 N CB -0.894 37.589 38.487 -0.006 0.000 0.993 28 N HN 0.646 nan 8.380 nan 0.000 0.426 29 c N 0.436 119.029 118.600 -0.011 0.000 2.436 29 c HA -0.018 4.553 4.570 0.001 0.000 0.277 29 c C 2.637 176.745 174.090 0.031 0.000 1.241 29 c CA 0.612 56.932 56.329 -0.016 0.000 1.721 29 c CB -0.981 41.490 42.510 -0.065 0.000 2.043 29 c HN 0.222 nan 8.230 nan 0.000 0.472 30 V N 1.473 121.421 119.914 0.058 0.000 2.515 30 V HA -0.129 3.992 4.120 0.001 0.000 0.250 30 V C 2.349 178.559 176.094 0.194 0.000 1.058 30 V CA 1.627 63.987 62.300 0.101 0.000 1.064 30 V CB -0.618 31.224 31.823 0.032 0.000 0.675 30 V HN 0.555 nan 8.190 nan 0.000 0.461 31 M N -0.659 119.017 119.600 0.127 0.000 2.628 31 M HA 0.141 4.622 4.480 0.001 0.000 0.232 31 M C 0.697 177.027 176.300 0.049 0.000 1.128 31 M CA 0.270 55.631 55.300 0.102 0.000 1.040 31 M CB -1.235 31.406 32.600 0.069 0.000 1.608 31 M HN 0.475 nan 8.290 nan 0.000 0.507 32 E N 1.077 121.306 120.200 0.048 0.000 2.389 32 E HA -0.236 4.115 4.350 0.001 0.000 0.243 32 E C 0.346 176.949 176.600 0.004 0.000 1.154 32 E CA 0.530 56.942 56.400 0.019 0.000 0.723 32 E CB -1.656 28.048 29.700 0.007 0.000 1.261 32 E HN 0.711 nan 8.360 nan 0.000 0.390 33 R N -0.739 119.764 120.500 0.004 0.000 2.599 33 R HA 0.483 4.823 4.340 0.001 0.000 0.451 33 R C 0.261 176.556 176.300 -0.009 0.000 0.988 33 R CA 0.000 56.099 56.100 -0.003 0.000 1.085 33 R CB 1.076 31.377 30.300 0.001 0.000 1.452 33 R HN 0.133 nan 8.270 nan 0.000 0.596 34 G N 1.098 109.888 108.800 -0.016 0.000 2.489 34 G HA2 0.191 4.152 3.960 0.001 0.000 0.291 34 G HA3 0.191 4.152 3.960 0.001 0.000 0.291 34 G C -1.645 173.230 174.900 -0.041 0.000 1.487 34 G CA -1.150 43.932 45.100 -0.030 0.000 0.795 34 G HN 0.234 nan 8.290 nan 0.000 0.513 35 K N -1.261 119.107 120.400 -0.053 0.000 2.219 35 K HA 0.590 4.911 4.320 0.001 0.000 0.258 35 K C -0.469 176.073 176.600 -0.096 0.000 1.008 35 K CA -0.385 55.864 56.287 -0.063 0.000 0.928 35 K CB 0.952 33.416 32.500 -0.061 0.000 0.983 35 K HN 0.357 nan 8.250 nan 0.000 0.484 36 c N 2.119 120.662 118.600 -0.095 0.000 2.411 36 c HA 0.413 4.984 4.570 0.001 0.000 0.330 36 c C 0.361 174.364 174.090 -0.145 0.000 1.224 36 c CA -0.692 55.558 56.329 -0.131 0.000 1.770 36 c CB 1.067 43.526 42.510 -0.087 0.000 2.297 36 c HN 0.973 nan 8.230 nan 0.000 0.507 37 S N 2.782 118.351 115.700 -0.219 0.000 2.624 37 S HA 0.288 4.758 4.470 0.001 0.000 0.263 37 S C -1.942 172.570 174.600 -0.148 0.000 1.287 37 S CA -0.631 57.459 58.200 -0.183 0.000 0.990 37 S CB 0.341 63.391 63.200 -0.250 0.000 0.950 37 S HN 0.569 nan 8.310 nan 0.000 0.561 38 P HA -0.106 nan 4.420 nan 0.000 0.216 38 P C 1.043 178.094 177.300 -0.416 0.000 1.153 38 P CA 1.367 64.373 63.100 -0.156 0.000 0.858 38 P CB -0.022 31.657 31.700 -0.035 0.000 0.789 39 E N -0.748 119.131 120.200 -0.536 0.000 2.072 39 E HA -0.091 4.260 4.350 0.001 0.000 0.191 39 E C 2.325 178.821 176.600 -0.173 0.000 0.985 39 E CA 1.539 57.580 56.400 -0.599 0.000 0.801 39 E CB -1.363 28.169 29.700 -0.279 0.000 0.750 39 E HN 0.213 nan 8.360 nan 0.000 0.452 40 G N 1.084 109.883 108.800 -0.001 0.000 2.418 40 G HA2 -0.355 3.606 3.960 0.001 0.000 0.217 40 G HA3 -0.355 3.606 3.960 0.001 0.000 0.217 40 G C 1.498 176.382 174.900 -0.026 0.000 1.158 40 G CA 1.042 46.176 45.100 0.056 0.000 0.771 40 G HN 0.201 nan 8.290 nan 0.000 0.545 41 K N 0.219 120.579 120.400 -0.066 0.000 2.057 41 K HA -0.121 4.200 4.320 0.001 0.000 0.207 41 K C 2.359 178.950 176.600 -0.015 0.000 1.049 41 K CA 1.633 57.897 56.287 -0.039 0.000 0.931 41 K CB -0.125 32.354 32.500 -0.035 0.000 0.714 41 K HN 0.273 nan 8.250 nan 0.000 0.440 42 E N 0.713 120.901 120.200 -0.019 0.000 2.077 42 E HA -0.179 4.172 4.350 0.001 0.000 0.193 42 E C 1.847 178.497 176.600 0.083 0.000 0.989 42 E CA 0.946 57.398 56.400 0.087 0.000 0.800 42 E CB -0.211 29.556 29.700 0.111 0.000 0.746 42 E HN 0.293 nan 8.360 nan 0.000 0.452 43 L N 1.133 122.349 121.223 -0.013 0.000 2.017 43 L HA -0.122 4.219 4.340 0.001 0.000 0.208 43 L C 2.202 179.024 176.870 -0.079 0.000 1.073 43 L CA 2.107 56.915 54.840 -0.053 0.000 0.745 43 L CB -0.605 41.415 42.059 -0.066 0.000 0.894 43 L HN 0.059 nan 8.230 nan 0.000 0.432 44 K N -0.413 119.953 120.400 -0.058 0.000 2.103 44 K HA -0.210 4.110 4.320 0.001 0.000 0.207 44 K C 1.849 178.418 176.600 -0.052 0.000 1.048 44 K CA 1.943 58.203 56.287 -0.046 0.000 0.930 44 K CB -0.129 32.375 32.500 0.007 0.000 0.716 44 K HN 0.536 nan 8.250 nan 0.000 0.444 45 E N -1.067 119.067 120.200 -0.110 0.000 2.427 45 E HA -0.102 4.249 4.350 0.001 0.000 0.196 45 E C 1.047 177.317 176.600 -0.549 0.000 1.028 45 E CA 0.536 56.770 56.400 -0.277 0.000 0.864 45 E CB 0.204 29.711 29.700 -0.321 0.000 0.813 45 E HN 0.465 nan 8.360 nan 0.000 0.514 46 H N -1.099 117.879 119.070 -0.152 0.000 3.170 46 H HA 0.072 4.628 4.556 0.001 0.000 0.264 46 H C 1.687 176.911 175.328 -0.174 0.000 1.113 46 H CA -0.138 55.758 56.048 -0.254 0.000 1.194 46 H CB 0.627 29.966 29.762 -0.706 0.000 1.553 46 H HN 0.081 nan 8.280 nan 0.000 0.538 47 L N 1.712 122.888 121.223 -0.079 0.000 2.042 47 L HA -0.170 4.171 4.340 0.001 0.000 0.210 47 L C 2.484 179.378 176.870 0.040 0.000 1.076 47 L CA 1.835 56.609 54.840 -0.109 0.000 0.749 47 L CB -0.412 41.407 42.059 -0.401 0.000 0.893 47 L HN 0.077 nan 8.230 nan 0.000 0.432 48 Q N -0.346 119.542 119.800 0.145 0.000 2.050 48 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 48 Q C 1.988 178.098 176.000 0.183 0.000 0.980 48 Q CA 2.201 58.136 55.803 0.219 0.000 0.840 48 Q CB -0.451 28.410 28.738 0.206 0.000 0.898 48 Q HN 0.658 nan 8.270 nan 0.000 0.424 49 D N -0.956 119.546 120.400 0.170 0.000 2.117 49 D HA -0.136 4.504 4.640 0.001 0.000 0.197 49 D C 1.608 178.058 176.300 0.249 0.000 0.987 49 D CA 1.575 55.703 54.000 0.214 0.000 0.829 49 D CB -0.281 40.684 40.800 0.275 0.000 0.961 49 D HN 0.357 nan 8.370 nan 0.000 0.460 50 A N -0.038 122.938 122.820 0.260 0.000 1.933 50 A HA -0.096 4.225 4.320 0.001 0.000 0.218 50 A C 2.384 180.062 177.584 0.156 0.000 1.175 50 A CA 1.056 53.233 52.037 0.233 0.000 0.628 50 A CB -0.728 18.399 19.000 0.212 0.000 0.814 50 A HN 0.396 nan 8.150 nan 0.000 0.444 51 I N -0.981 119.701 120.570 0.187 0.000 2.315 51 I HA -0.194 3.976 4.170 0.001 0.000 0.248 51 I C 2.446 178.843 176.117 0.466 0.000 1.117 51 I CA 1.624 63.109 61.300 0.309 0.000 1.404 51 I CB -0.148 38.045 38.000 0.320 0.000 1.071 51 I HN 0.378 nan 8.210 nan 0.000 0.419 52 E N 1.618 122.003 120.200 0.308 0.000 2.208 52 E HA -0.193 4.157 4.350 0.001 0.000 0.193 52 E C 1.080 177.834 176.600 0.256 0.000 0.988 52 E CA 1.161 57.715 56.400 0.258 0.000 0.828 52 E CB 0.045 29.853 29.700 0.180 0.000 0.763 52 E HN 0.595 nan 8.360 nan 0.000 0.478 53 N N -1.467 117.382 118.700 0.248 0.000 2.238 53 N HA 0.149 4.890 4.740 0.001 0.000 0.235 53 N C 0.443 176.076 175.510 0.205 0.000 1.209 53 N CA 0.347 53.519 53.050 0.203 0.000 0.879 53 N CB 0.531 39.095 38.487 0.129 0.000 1.136 53 N HN 0.103 nan 8.380 nan 0.000 0.517 54 G N 0.096 109.060 108.800 0.273 0.000 2.305 54 G HA2 -0.352 3.609 3.960 0.001 0.000 0.287 54 G HA3 -0.352 3.609 3.960 0.001 0.000 0.287 54 G C 0.591 175.450 174.900 -0.068 0.000 1.036 54 G CA -0.040 45.093 45.100 0.054 0.000 0.887 54 G HN 0.898 nan 8.290 nan 0.000 0.505 55 C N -1.945 117.341 119.300 -0.024 0.000 4.456 55 C HA -0.203 4.258 4.460 0.001 0.000 0.288 55 C C 2.443 177.407 174.990 -0.043 0.000 1.374 55 C CA 1.745 60.757 59.018 -0.010 0.000 1.956 55 C CB -1.915 25.799 27.740 -0.043 0.000 1.255 55 C HN 0.979 nan 8.230 nan 0.000 0.788 56 K N 0.545 120.925 120.400 -0.033 0.000 2.152 56 K HA -0.158 4.163 4.320 0.001 0.000 0.206 56 K C 1.684 178.190 176.600 -0.157 0.000 1.048 56 K CA 1.726 57.977 56.287 -0.061 0.000 0.933 56 K CB -0.061 32.425 32.500 -0.023 0.000 0.721 56 K HN 0.709 nan 8.250 nan 0.000 0.447 57 K N -0.276 119.936 120.400 -0.313 0.000 2.374 57 K HA 0.121 4.442 4.320 0.001 0.000 0.196 57 K C -0.072 176.138 176.600 -0.649 0.000 1.023 57 K CA -0.385 55.544 56.287 -0.596 0.000 1.103 57 K CB 0.485 32.365 32.500 -1.033 0.000 0.848 57 K HN 0.092 nan 8.250 nan 0.000 0.528 58 C N 2.434 121.557 119.300 -0.294 0.000 2.605 58 C HA 0.156 4.617 4.460 0.001 0.000 0.404 58 C C 1.344 176.310 174.990 -0.039 0.000 1.284 58 C CA -0.930 58.063 59.018 -0.041 0.000 2.199 58 C CB 0.443 28.221 27.740 0.064 0.000 2.647 58 C HN 0.467 nan 8.230 nan 0.000 0.604 59 T N -0.319 114.243 114.554 0.014 0.000 2.828 59 T HA 0.150 4.500 4.350 0.001 0.000 0.290 59 T C 0.920 175.623 174.700 0.004 0.000 1.019 59 T CA -0.264 61.836 62.100 0.000 0.000 1.031 59 T CB 0.651 69.527 68.868 0.014 0.000 1.001 59 T HN 0.748 nan 8.240 nan 0.000 0.531 60 E N 0.809 121.008 120.200 -0.002 0.000 2.110 60 E HA -0.185 4.166 4.350 0.001 0.000 0.193 60 E C 2.007 178.612 176.600 0.010 0.000 0.988 60 E CA 1.149 57.549 56.400 0.001 0.000 0.804 60 E CB -0.218 29.480 29.700 -0.003 0.000 0.745 60 E HN 0.605 nan 8.360 nan 0.000 0.458 61 N N 0.961 119.667 118.700 0.010 0.000 2.104 61 N HA -0.175 4.566 4.740 0.001 0.000 0.190 61 N C 1.730 177.250 175.510 0.016 0.000 1.024 61 N CA 1.171 54.228 53.050 0.012 0.000 0.853 61 N CB -0.085 38.408 38.487 0.010 0.000 1.008 61 N HN 0.192 nan 8.380 nan 0.000 0.424 62 Q N 0.165 119.981 119.800 0.026 0.000 2.084 62 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 62 Q C 1.727 177.745 176.000 0.030 0.000 0.978 62 Q CA 1.047 56.870 55.803 0.032 0.000 0.844 62 Q CB -0.025 28.755 28.738 0.070 0.000 0.898 62 Q HN 0.498 nan 8.270 nan 0.000 0.426 63 E N 0.370 120.589 120.200 0.032 0.000 2.072 63 E HA -0.158 4.193 4.350 0.001 0.000 0.191 63 E C 1.938 178.576 176.600 0.064 0.000 0.985 63 E CA 0.733 57.155 56.400 0.037 0.000 0.801 63 E CB 0.118 29.828 29.700 0.017 0.000 0.750 63 E HN 0.143 nan 8.360 nan 0.000 0.452 64 K N 0.149 120.580 120.400 0.051 0.000 2.097 64 K HA -0.058 4.263 4.320 0.001 0.000 0.205 64 K C 2.152 178.791 176.600 0.065 0.000 1.050 64 K CA 1.054 57.386 56.287 0.074 0.000 0.938 64 K CB -0.750 31.779 32.500 0.047 0.000 0.718 64 K HN 0.194 nan 8.250 nan 0.000 0.442 65 G N 1.198 110.010 108.800 0.020 0.000 2.408 65 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 65 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 65 G C 1.723 176.598 174.900 -0.041 0.000 1.150 65 G CA 1.102 46.188 45.100 -0.024 0.000 0.776 65 G HN 0.360 nan 8.290 nan 0.000 0.542 66 A N 0.127 122.939 122.820 -0.014 0.000 1.883 66 A HA -0.090 4.231 4.320 0.001 0.000 0.217 66 A C 2.250 179.809 177.584 -0.042 0.000 1.186 66 A CA 1.815 53.828 52.037 -0.041 0.000 0.624 66 A CB -0.737 18.258 19.000 -0.008 0.000 0.822 66 A HN 0.466 nan 8.150 nan 0.000 0.444 67 Y N 0.317 120.598 120.300 -0.032 0.000 2.200 67 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 67 Y C 2.484 178.354 175.900 -0.050 0.000 1.137 67 Y CA 1.886 59.986 58.100 -0.001 0.000 1.163 67 Y CB -0.444 38.074 38.460 0.097 0.000 0.988 67 Y HN 0.326 nan 8.280 nan 0.000 0.518 68 R N -0.401 119.994 120.500 -0.176 0.000 2.083 68 R HA -0.154 4.186 4.340 0.001 0.000 0.237 68 R C 2.020 178.162 176.300 -0.262 0.000 1.137 68 R CA 2.079 58.032 56.100 -0.246 0.000 0.951 68 R CB -0.567 29.670 30.300 -0.105 0.000 0.851 68 R HN 0.324 nan 8.270 nan 0.000 0.434 69 V N 1.046 120.833 119.914 -0.211 0.000 2.307 69 V HA -0.239 3.881 4.120 0.001 0.000 0.245 69 V C 2.342 178.321 176.094 -0.191 0.000 1.045 69 V CA 1.857 64.050 62.300 -0.179 0.000 1.024 69 V CB -0.348 31.377 31.823 -0.163 0.000 0.651 69 V HN 0.338 nan 8.190 nan 0.000 0.449 70 I N 0.037 120.426 120.570 -0.301 0.000 2.226 70 I HA -0.278 3.893 4.170 0.001 0.000 0.245 70 I C 2.622 178.437 176.117 -0.503 0.000 1.100 70 I CA 2.013 63.064 61.300 -0.415 0.000 1.374 70 I CB -0.344 37.288 38.000 -0.615 0.000 1.057 70 I HN 0.428 nan 8.210 nan 0.000 0.413 71 E N 0.400 120.244 120.200 -0.593 0.000 2.077 71 E HA -0.317 4.033 4.350 0.001 0.000 0.193 71 E C 2.314 178.730 176.600 -0.306 0.000 0.989 71 E CA 1.287 57.374 56.400 -0.521 0.000 0.800 71 E CB -0.179 29.092 29.700 -0.715 0.000 0.746 71 E HN 0.526 nan 8.360 nan 0.000 0.452 72 H N 0.883 119.771 119.070 -0.303 0.000 2.319 72 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 72 H C 2.209 177.445 175.328 -0.154 0.000 1.092 72 H CA 1.726 57.659 56.048 -0.192 0.000 1.302 72 H CB -0.120 29.549 29.762 -0.155 0.000 1.373 72 H HN 0.234 nan 8.280 nan 0.000 0.497 73 L N 0.182 121.379 121.223 -0.044 0.000 2.027 73 L HA -0.171 4.169 4.340 0.001 0.000 0.206 73 L C 2.942 179.741 176.870 -0.118 0.000 1.074 73 L CA 0.979 55.809 54.840 -0.017 0.000 0.745 73 L CB -0.393 41.722 42.059 0.095 0.000 0.898 73 L HN 0.225 nan 8.230 nan 0.000 0.433 74 I N -0.100 120.286 120.570 -0.307 0.000 2.208 74 I HA -0.319 3.852 4.170 0.001 0.000 0.245 74 I C 2.508 178.504 176.117 -0.202 0.000 1.097 74 I CA 1.566 62.644 61.300 -0.371 0.000 1.363 74 I CB -0.231 37.408 38.000 -0.601 0.000 1.051 74 I HN 0.235 nan 8.210 nan 0.000 0.413 75 K N 0.098 120.362 120.400 -0.225 0.000 2.137 75 K HA -0.001 4.320 4.320 0.001 0.000 0.202 75 K C 1.526 178.014 176.600 -0.186 0.000 1.052 75 K CA 0.961 57.137 56.287 -0.184 0.000 0.961 75 K CB 0.036 32.420 32.500 -0.192 0.000 0.741 75 K HN 0.322 nan 8.250 nan 0.000 0.452 76 N N 0.031 118.565 118.700 -0.278 0.000 2.273 76 N HA 0.002 4.743 4.740 0.001 0.000 0.192 76 N C -0.237 175.195 175.510 -0.131 0.000 1.132 76 N CA 0.512 53.409 53.050 -0.255 0.000 0.887 76 N CB 1.013 39.203 38.487 -0.495 0.000 1.048 76 N HN 0.044 nan 8.380 nan 0.000 0.490 77 E N 0.900 121.052 120.200 -0.080 0.000 4.129 77 E HA 0.124 4.475 4.350 0.001 0.000 0.222 77 E C 0.723 177.368 176.600 0.076 0.000 1.179 77 E CA -0.290 56.120 56.400 0.018 0.000 1.334 77 E CB 0.551 30.289 29.700 0.062 0.000 1.202 77 E HN 0.060 nan 8.360 nan 0.000 0.428 78 I N 1.235 121.845 120.570 0.068 0.000 2.248 78 I HA -0.300 3.870 4.170 0.001 0.000 0.248 78 I C 1.631 177.851 176.117 0.171 0.000 1.107 78 I CA 1.884 63.268 61.300 0.141 0.000 1.373 78 I CB 0.343 38.403 38.000 0.100 0.000 1.055 78 I HN 0.107 nan 8.210 nan 0.000 0.418 79 E N 0.272 120.535 120.200 0.104 0.000 2.110 79 E HA -0.168 4.182 4.350 0.001 0.000 0.193 79 E C 2.238 178.887 176.600 0.083 0.000 0.988 79 E CA 1.626 58.073 56.400 0.078 0.000 0.804 79 E CB -0.323 29.407 29.700 0.051 0.000 0.745 79 E HN 0.544 nan 8.360 nan 0.000 0.458 80 I N 0.156 120.789 120.570 0.106 0.000 2.252 80 I HA -0.213 3.958 4.170 0.001 0.000 0.245 80 I C 2.308 178.519 176.117 0.157 0.000 1.102 80 I CA 0.901 62.267 61.300 0.110 0.000 1.385 80 I CB -0.368 37.700 38.000 0.112 0.000 1.064 80 I HN 0.354 nan 8.210 nan 0.000 0.414 81 W N 2.830 124.140 121.300 0.016 0.000 2.318 81 W HA -0.273 4.390 4.660 0.005 0.000 0.313 81 W C 2.477 179.017 176.519 0.035 0.000 1.221 81 W CA 1.422 58.777 57.345 0.016 0.000 1.266 81 W CB -0.257 29.206 29.460 0.006 0.000 1.150 81 W HN 0.063 nan 8.180 nan 0.000 0.496 82 R N 0.446 120.880 120.500 -0.111 0.000 2.081 82 R HA -0.212 4.129 4.340 0.001 0.000 0.235 82 R C 2.359 178.532 176.300 -0.212 0.000 1.131 82 R CA 2.190 58.133 56.100 -0.262 0.000 0.960 82 R CB -0.709 29.552 30.300 -0.063 0.000 0.856 82 R HN 0.465 nan 8.270 nan 0.000 0.436 83 E N 0.947 121.090 120.200 -0.094 0.000 2.106 83 E HA -0.181 4.170 4.350 0.001 0.000 0.192 83 E C 1.928 178.492 176.600 -0.059 0.000 0.984 83 E CA 0.974 57.337 56.400 -0.061 0.000 0.806 83 E CB -0.306 29.387 29.700 -0.012 0.000 0.750 83 E HN 0.302 nan 8.360 nan 0.000 0.458 84 L N 0.898 122.088 121.223 -0.055 0.000 2.027 84 L HA -0.119 4.221 4.340 0.001 0.000 0.206 84 L C 2.926 179.763 176.870 -0.055 0.000 1.074 84 L CA 1.697 56.551 54.840 0.023 0.000 0.745 84 L CB -0.517 41.570 42.059 0.047 0.000 0.898 84 L HN 0.282 nan 8.230 nan 0.000 0.433 85 T N -0.751 113.582 114.554 -0.369 0.000 2.821 85 T HA -0.110 4.241 4.350 0.001 0.000 0.267 85 T C 1.818 176.403 174.700 -0.191 0.000 1.046 85 T CA 1.248 63.103 62.100 -0.408 0.000 1.139 85 T CB 0.026 68.296 68.868 -0.996 0.000 0.871 85 T HN 0.401 nan 8.240 nan 0.000 0.454 86 A N 0.967 123.674 122.820 -0.189 0.000 1.930 86 A HA -0.008 4.313 4.320 0.001 0.000 0.217 86 A C 2.265 179.797 177.584 -0.086 0.000 1.175 86 A CA 1.937 53.906 52.037 -0.113 0.000 0.627 86 A CB -0.521 18.417 19.000 -0.104 0.000 0.815 86 A HN 0.594 nan 8.150 nan 0.000 0.443 87 K N -1.965 118.381 120.400 -0.089 0.000 2.031 87 K HA -0.092 4.229 4.320 0.001 0.000 0.205 87 K C 1.494 177.948 176.600 -0.244 0.000 1.049 87 K CA 1.471 57.650 56.287 -0.180 0.000 0.939 87 K CB -0.231 32.133 32.500 -0.226 0.000 0.717 87 K HN 0.498 nan 8.250 nan 0.000 0.438 88 Y N -0.538 119.744 120.300 -0.030 0.000 2.497 88 Y HA 0.109 4.660 4.550 0.002 0.000 0.265 88 Y C 0.328 176.253 175.900 0.041 0.000 1.111 88 Y CA 0.140 58.244 58.100 0.007 0.000 1.288 88 Y CB 0.762 39.230 38.460 0.013 0.000 1.082 88 Y HN 0.060 nan 8.280 nan 0.000 0.536 89 D N -0.249 120.236 120.400 0.142 0.000 2.861 89 D HA 0.173 4.814 4.640 0.001 0.000 0.357 89 D C -2.079 174.251 176.300 0.051 0.000 1.250 89 D CA -2.092 51.990 54.000 0.137 0.000 0.802 89 D CB 0.559 41.484 40.800 0.209 0.000 1.141 89 D HN -0.001 nan 8.370 nan 0.000 0.489 90 P HA -0.124 nan 4.420 nan 0.000 0.220 90 P C 1.168 178.464 177.300 -0.006 0.000 1.148 90 P CA 1.108 64.201 63.100 -0.011 0.000 0.803 90 P CB -0.044 31.642 31.700 -0.023 0.000 0.782 91 T N -5.155 109.401 114.554 0.003 0.000 3.129 91 T HA 0.312 4.663 4.350 0.001 0.000 0.251 91 T C 1.376 176.067 174.700 -0.015 0.000 1.117 91 T CA 0.489 62.583 62.100 -0.010 0.000 1.034 91 T CB -1.069 67.789 68.868 -0.016 0.000 0.968 91 T HN 0.236 nan 8.240 nan 0.000 0.526 92 G N 2.064 110.867 108.800 0.005 0.000 2.225 92 G HA2 -0.293 3.668 3.960 0.001 0.000 0.264 92 G HA3 -0.293 3.668 3.960 0.001 0.000 0.264 92 G C 0.750 175.631 174.900 -0.031 0.000 1.060 92 G CA 0.201 45.312 45.100 0.017 0.000 0.833 92 G HN 0.472 nan 8.290 nan 0.000 0.498 93 N N -0.600 118.034 118.700 -0.110 0.000 2.061 93 N HA -0.137 4.604 4.740 0.001 0.000 0.193 93 N C 1.555 176.764 175.510 -0.502 0.000 1.030 93 N CA 2.088 54.881 53.050 -0.427 0.000 0.856 93 N CB -0.194 37.888 38.487 -0.676 0.000 1.023 93 N HN 0.815 nan 8.380 nan 0.000 0.424 94 W N 0.311 121.705 121.300 0.156 0.000 2.998 94 W HA 0.370 5.031 4.660 0.002 0.000 0.336 94 W C 2.191 178.920 176.519 0.350 0.000 1.112 94 W CA -0.823 56.654 57.345 0.219 0.000 1.682 94 W CB 0.060 29.727 29.460 0.345 0.000 1.065 94 W HN -0.061 nan 8.180 nan 0.000 0.570 95 R N 2.064 122.845 120.500 0.467 0.000 2.082 95 R HA -0.199 4.142 4.340 0.001 0.000 0.234 95 R C 2.188 178.775 176.300 0.479 0.000 1.136 95 R CA 2.057 58.476 56.100 0.533 0.000 0.935 95 R CB -0.322 30.146 30.300 0.280 0.000 0.842 95 R HN 0.061 nan 8.270 nan 0.000 0.430 96 K N 0.552 121.121 120.400 0.281 0.000 2.097 96 K HA -0.176 4.145 4.320 0.001 0.000 0.206 96 K C 1.928 178.640 176.600 0.187 0.000 1.049 96 K CA 1.693 58.102 56.287 0.203 0.000 0.933 96 K CB 0.042 32.611 32.500 0.115 0.000 0.717 96 K HN 0.155 nan 8.250 nan 0.000 0.442 97 K N -0.502 120.003 120.400 0.176 0.000 2.026 97 K HA -0.169 4.152 4.320 0.001 0.000 0.208 97 K C 2.145 178.808 176.600 0.105 0.000 1.048 97 K CA 1.723 58.071 56.287 0.101 0.000 0.929 97 K CB -0.238 32.308 32.500 0.075 0.000 0.713 97 K HN 0.159 nan 8.250 nan 0.000 0.439 98 Y N 1.611 122.056 120.300 0.242 0.000 2.200 98 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 98 Y C 2.084 178.026 175.900 0.071 0.000 1.137 98 Y CA 1.249 59.453 58.100 0.173 0.000 1.163 98 Y CB -0.119 38.446 38.460 0.174 0.000 0.988 98 Y HN 0.146 nan 8.280 nan 0.000 0.518 99 E N -0.238 120.107 120.200 0.242 0.000 2.110 99 E HA -0.203 4.148 4.350 0.001 0.000 0.193 99 E C 1.542 178.200 176.600 0.097 0.000 0.988 99 E CA 1.360 57.828 56.400 0.112 0.000 0.804 99 E CB -0.107 29.701 29.700 0.181 0.000 0.745 99 E HN 0.450 nan 8.360 nan 0.000 0.458 100 D N 0.152 120.616 120.400 0.107 0.000 2.117 100 D HA -0.131 4.509 4.640 0.001 0.000 0.198 100 D C 1.965 178.300 176.300 0.060 0.000 0.982 100 D CA 0.831 54.873 54.000 0.069 0.000 0.828 100 D CB -0.115 40.718 40.800 0.055 0.000 0.967 100 D HN -0.052 nan 8.370 nan 0.000 0.464 101 R N 1.237 121.780 120.500 0.071 0.000 2.081 101 R HA 0.011 4.352 4.340 0.001 0.000 0.235 101 R C 1.899 178.282 176.300 0.138 0.000 1.131 101 R CA 1.681 57.813 56.100 0.053 0.000 0.960 101 R CB -0.713 29.570 30.300 -0.028 0.000 0.856 101 R HN 0.068 nan 8.270 nan 0.000 0.436 102 A N 0.310 123.241 122.820 0.186 0.000 1.930 102 A HA 0.076 4.397 4.320 0.001 0.000 0.217 102 A C 1.605 179.224 177.584 0.058 0.000 1.175 102 A CA 1.664 53.783 52.037 0.137 0.000 0.627 102 A CB -0.839 18.167 19.000 0.009 0.000 0.815 102 A HN 0.505 nan 8.150 nan 0.000 0.443 103 K N 0.000 120.425 120.400 0.042 0.000 2.780 103 K HA 0.000 4.321 4.320 0.001 0.000 0.191 103 K CA 0.000 56.302 56.287 0.025 0.000 0.838 103 K CB 0.000 32.516 32.500 0.026 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543