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 1jq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.741 174.600 0.235 0.000 1.055 1 S CA 0.000 58.284 58.200 0.140 0.000 1.107 1 S CB 0.000 63.242 63.200 0.070 0.000 0.593 2 L N 1.132 122.519 121.223 0.274 0.000 2.191 2 L HA 0.237 4.577 4.340 0.001 0.000 0.212 2 L C 2.048 179.048 176.870 0.217 0.000 1.103 2 L CA 1.432 56.467 54.840 0.325 0.000 0.769 2 L CB -1.167 41.083 42.059 0.318 0.000 0.908 2 L HN 0.757 nan 8.230 nan 0.000 0.438 3 L N -0.943 120.363 121.223 0.138 0.000 2.012 3 L HA -0.228 4.113 4.340 0.001 0.000 0.210 3 L C 2.458 179.390 176.870 0.103 0.000 1.073 3 L CA 1.446 56.340 54.840 0.090 0.000 0.748 3 L CB -0.469 41.615 42.059 0.042 0.000 0.891 3 L HN 0.247 nan 8.230 nan 0.000 0.431 4 E N -0.550 119.695 120.200 0.075 0.000 2.046 4 E HA -0.184 4.167 4.350 0.001 0.000 0.190 4 E C 1.841 178.616 176.600 0.292 0.000 0.982 4 E CA 0.880 57.355 56.400 0.125 0.000 0.800 4 E CB -0.341 29.191 29.700 -0.280 0.000 0.756 4 E HN 0.246 nan 8.360 nan 0.000 0.449 5 F N 1.221 121.249 119.950 0.130 0.000 2.134 5 F HA -0.019 4.509 4.527 0.001 0.000 0.299 5 F C 2.116 177.961 175.800 0.075 0.000 1.097 5 F CA 1.660 59.731 58.000 0.118 0.000 1.264 5 F CB -0.872 38.231 39.000 0.171 0.000 1.001 5 F HN 0.059 nan 8.300 nan 0.000 0.479 6 G N -0.120 108.717 108.800 0.061 0.000 2.422 6 G HA2 -0.317 3.643 3.960 0.001 0.000 0.218 6 G HA3 -0.317 3.643 3.960 0.001 0.000 0.218 6 G C 1.823 176.721 174.900 -0.004 0.000 1.146 6 G CA 0.853 45.919 45.100 -0.058 0.000 0.769 6 G HN 0.403 nan 8.290 nan 0.000 0.547 7 K N -0.305 120.150 120.400 0.093 0.000 2.026 7 K HA 0.011 4.332 4.320 0.001 0.000 0.208 7 K C 2.610 179.293 176.600 0.137 0.000 1.048 7 K CA 1.106 57.476 56.287 0.137 0.000 0.929 7 K CB -0.228 32.409 32.500 0.229 0.000 0.713 7 K HN 0.290 nan 8.250 nan 0.000 0.439 8 M N 0.507 120.178 119.600 0.117 0.000 2.080 8 M HA -0.191 4.290 4.480 0.001 0.000 0.260 8 M C 2.172 178.449 176.300 -0.038 0.000 1.068 8 M CA 1.633 56.938 55.300 0.008 0.000 1.109 8 M CB -0.343 32.211 32.600 -0.076 0.000 1.342 8 M HN 0.179 nan 8.290 nan 0.000 0.405 9 I N -0.013 120.482 120.570 -0.124 0.000 2.163 9 I HA -0.305 3.866 4.170 0.001 0.000 0.243 9 I C 2.406 178.488 176.117 -0.058 0.000 1.085 9 I CA 0.964 62.168 61.300 -0.160 0.000 1.347 9 I CB -0.411 37.399 38.000 -0.316 0.000 1.044 9 I HN 0.271 nan 8.210 nan 0.000 0.408 10 L N 0.887 122.094 121.223 -0.028 0.000 2.056 10 L HA -0.190 4.151 4.340 0.001 0.000 0.207 10 L C 2.324 179.201 176.870 0.012 0.000 1.078 10 L CA 1.873 56.713 54.840 0.000 0.000 0.749 10 L CB -0.641 41.425 42.059 0.012 0.000 0.901 10 L HN 0.204 nan 8.230 nan 0.000 0.433 11 E N -0.866 119.352 120.200 0.030 0.000 2.150 11 E HA -0.167 4.183 4.350 0.001 0.000 0.193 11 E C 1.838 178.452 176.600 0.024 0.000 0.985 11 E CA 1.103 57.528 56.400 0.042 0.000 0.814 11 E CB 0.013 29.766 29.700 0.088 0.000 0.752 11 E HN 0.528 nan 8.360 nan 0.000 0.466 12 E N -0.332 119.872 120.200 0.007 0.000 2.216 12 E HA -0.043 4.308 4.350 0.001 0.000 0.192 12 E C 2.033 178.634 176.600 0.002 0.000 0.973 12 E CA 1.371 57.770 56.400 -0.001 0.000 0.851 12 E CB 0.385 30.072 29.700 -0.022 0.000 0.804 12 E HN 0.336 nan 8.360 nan 0.000 0.477 13 T N -2.831 111.724 114.554 0.002 0.000 2.959 13 T HA 0.405 4.755 4.350 0.001 0.000 0.254 13 T C 1.020 175.710 174.700 -0.017 0.000 1.003 13 T CA 0.529 62.632 62.100 0.006 0.000 0.950 13 T CB 0.828 69.723 68.868 0.046 0.000 1.090 13 T HN 0.241 nan 8.240 nan 0.000 0.503 17 L N 2.188 123.396 121.223 -0.025 0.000 2.331 17 L HA 0.254 4.594 4.340 0.001 0.000 0.278 17 L C 1.565 178.449 176.870 0.024 0.000 1.106 17 L CA -0.095 54.745 54.840 -0.000 0.000 0.824 17 L CB 1.191 43.250 42.059 -0.000 0.000 1.142 17 L HN 0.992 nan 8.230 nan 0.000 0.443 18 A N 5.088 127.924 122.820 0.025 0.000 1.903 18 A HA -0.110 4.211 4.320 0.001 0.000 0.219 18 A C 1.002 178.622 177.584 0.059 0.000 1.191 18 A CA 1.351 53.406 52.037 0.031 0.000 0.638 18 A CB -0.418 18.548 19.000 -0.057 0.000 0.823 18 A HN 0.613 nan 8.150 nan 0.000 0.451 19 I N 0.401 121.014 120.570 0.070 0.000 2.339 19 I HA 0.228 4.399 4.170 0.001 0.000 0.290 19 I C -1.596 174.552 176.117 0.053 0.000 0.994 19 I CA -1.670 59.687 61.300 0.096 0.000 1.191 19 I CB 2.176 40.264 38.000 0.148 0.000 1.343 19 I HN 0.161 nan 8.210 nan 0.000 0.458 20 P HA 0.130 nan 4.420 nan 0.000 0.267 20 P C 0.992 178.284 177.300 -0.013 0.000 1.289 20 P CA 0.168 63.293 63.100 0.042 0.000 0.866 20 P CB 0.664 32.393 31.700 0.049 0.000 1.309 21 S N -0.233 115.408 115.700 -0.098 0.000 2.402 21 S HA -0.136 4.335 4.470 0.001 0.000 0.233 21 S C 0.752 175.023 174.600 -0.548 0.000 1.030 21 S CA 1.335 59.349 58.200 -0.311 0.000 1.003 21 S CB -0.677 62.221 63.200 -0.503 0.000 0.813 21 S HN 0.319 nan 8.310 nan 0.000 0.477 22 Y N -0.100 120.112 120.300 -0.146 0.000 2.707 22 Y HA 0.274 4.824 4.550 0.001 0.000 0.249 22 Y C 1.698 177.495 175.900 -0.172 0.000 1.166 22 Y CA -0.270 57.681 58.100 -0.249 0.000 1.184 22 Y CB 0.291 38.447 38.460 -0.507 0.000 1.240 22 Y HN 0.257 nan 8.280 nan 0.000 0.547 23 S N -1.703 113.993 115.700 -0.007 0.000 2.523 23 S HA 0.080 4.551 4.470 0.001 0.000 0.217 23 S C 1.002 175.607 174.600 0.007 0.000 0.996 23 S CA 0.407 58.555 58.200 -0.086 0.000 0.921 23 S CB -0.030 63.220 63.200 0.084 0.000 0.829 23 S HN 0.173 nan 8.310 nan 0.000 0.495 24 S N -0.354 115.387 115.700 0.068 0.000 3.025 24 S HA 0.347 4.817 4.470 0.001 0.000 0.251 24 S C -0.706 173.959 174.600 0.109 0.000 0.954 24 S CA -0.687 57.572 58.200 0.098 0.000 1.092 24 S CB -0.663 62.601 63.200 0.107 0.000 1.079 24 S HN 0.438 nan 8.310 nan 0.000 0.543 25 Y N 2.563 122.833 120.300 -0.051 0.000 2.326 25 Y HA 0.551 5.101 4.550 0.001 0.000 0.337 25 Y C 1.082 176.912 175.900 -0.118 0.000 1.023 25 Y CA 1.072 59.111 58.100 -0.102 0.000 1.143 25 Y CB 0.661 39.008 38.460 -0.188 0.000 1.183 25 Y HN 0.668 nan 8.280 nan 0.000 0.485 26 G N 3.164 111.649 108.800 -0.524 0.000 2.574 26 G HA2 -0.345 3.615 3.960 0.001 0.000 0.282 26 G HA3 -0.345 3.615 3.960 0.001 0.000 0.282 26 G C 0.816 175.616 174.900 -0.167 0.000 1.257 26 G CA 0.063 44.805 45.100 -0.598 0.000 0.956 26 G HN 0.856 nan 8.290 nan 0.000 0.560 27 c N -1.735 116.772 118.600 -0.154 0.000 2.512 27 c HA 0.334 4.905 4.570 0.001 0.000 0.276 27 c C 2.155 176.023 174.090 -0.369 0.000 1.368 27 c CA 1.499 57.714 56.329 -0.190 0.000 1.755 27 c CB -1.025 41.327 42.510 -0.263 0.000 2.008 27 c HN 0.504 nan 8.230 nan 0.000 0.511 28 Y N -1.134 119.209 120.300 0.073 0.000 2.430 28 Y HA 0.245 4.795 4.550 0.001 0.000 0.248 28 Y C 1.335 177.282 175.900 0.078 0.000 1.108 28 Y CA -0.279 57.888 58.100 0.112 0.000 1.264 28 Y CB -0.155 38.423 38.460 0.196 0.000 1.172 28 Y HN 0.117 nan 8.280 nan 0.000 0.520 29 c N 2.203 120.918 118.600 0.192 0.000 2.345 29 c HA 0.675 5.245 4.570 0.001 0.000 0.349 29 c C 1.214 175.276 174.090 -0.048 0.000 1.130 29 c CA 0.421 56.821 56.329 0.118 0.000 1.574 29 c CB -1.420 41.200 42.510 0.185 0.000 2.108 29 c HN 0.824 nan 8.230 nan 0.000 0.516 30 G N 2.488 111.122 108.800 -0.276 0.000 2.286 30 G HA2 0.072 4.033 3.960 0.001 0.000 0.118 30 G HA3 0.072 4.033 3.960 0.001 0.000 0.118 30 G C -1.301 173.119 174.900 -0.800 0.000 1.267 30 G CA -0.515 44.179 45.100 -0.677 0.000 1.171 30 G HN 0.476 nan 8.290 nan 0.000 0.465 31 W N -0.177 121.206 121.300 0.138 0.000 2.967 31 W HA 0.517 5.178 4.660 0.002 0.000 0.342 31 W C 1.064 177.634 176.519 0.085 0.000 1.162 31 W CA 0.278 57.700 57.345 0.129 0.000 1.085 31 W CB 1.176 30.706 29.460 0.116 0.000 1.460 31 W HN 2.070 nan 8.180 nan 0.000 0.584 32 G N 0.788 109.779 108.800 0.318 0.000 2.283 32 G HA2 -0.188 3.773 3.960 0.001 0.000 0.280 32 G HA3 -0.188 3.773 3.960 0.001 0.000 0.280 32 G C 0.419 175.368 174.900 0.082 0.000 1.029 32 G CA 0.220 45.427 45.100 0.179 0.000 0.840 32 G HN 0.852 nan 8.290 nan 0.000 0.505 33 G N -0.722 108.124 108.800 0.078 0.000 2.391 33 G HA2 0.486 4.446 3.960 0.001 0.000 0.234 33 G HA3 0.486 4.446 3.960 0.001 0.000 0.234 33 G C -0.003 174.805 174.900 -0.153 0.000 1.284 33 G CA 1.098 46.108 45.100 -0.150 0.000 0.873 33 G HN 0.980 nan 8.290 nan 0.000 0.549 34 K N 0.419 120.515 120.400 -0.508 0.000 2.610 34 K HA 0.607 4.928 4.320 0.001 0.000 0.278 34 K C 0.099 176.587 176.600 -0.186 0.000 0.964 34 K CA 0.723 56.931 56.287 -0.133 0.000 0.859 34 K CB 1.160 33.645 32.500 -0.026 0.000 1.434 34 K HN 2.032 nan 8.250 nan 0.000 0.410 35 G N 0.412 109.259 108.800 0.079 0.000 2.582 35 G HA2 -0.096 3.865 3.960 0.001 0.000 0.222 35 G HA3 -0.096 3.865 3.960 0.001 0.000 0.222 35 G C -1.210 173.792 174.900 0.171 0.000 1.311 35 G CA -0.390 44.759 45.100 0.082 0.000 0.915 35 G HN 0.700 nan 8.290 nan 0.000 0.528 36 T N 3.394 117.997 114.554 0.082 0.000 2.744 36 T HA 0.591 4.941 4.350 0.001 0.000 0.291 36 T C -2.277 172.439 174.700 0.027 0.000 0.957 36 T CA -0.516 61.592 62.100 0.013 0.000 1.002 36 T CB 1.599 70.452 68.868 -0.025 0.000 0.919 36 T HN 0.495 nan 8.240 nan 0.000 0.468 37 P HA 0.051 nan 4.420 nan 0.000 0.262 37 P C 0.856 178.082 177.300 -0.123 0.000 1.182 37 P CA -0.172 62.928 63.100 0.001 0.000 0.761 37 P CB 0.612 32.246 31.700 -0.110 0.000 0.795 38 K N 1.983 122.228 120.400 -0.258 0.000 2.103 38 K HA -0.043 4.278 4.320 0.001 0.000 0.204 38 K C 0.741 177.093 176.600 -0.412 0.000 1.052 38 K CA 1.599 57.611 56.287 -0.459 0.000 0.945 38 K CB -0.239 31.636 32.500 -1.041 0.000 0.722 38 K HN 0.676 nan 8.250 nan 0.000 0.443 39 D N -3.027 117.172 120.400 -0.335 0.000 2.921 39 D HA 0.227 4.868 4.640 0.001 0.000 0.329 39 D C 0.660 176.936 176.300 -0.041 0.000 1.293 39 D CA -0.048 53.855 54.000 -0.162 0.000 0.964 39 D CB 0.118 40.824 40.800 -0.157 0.000 1.435 39 D HN -0.154 nan 8.370 nan 0.000 0.548 40 A N -0.217 122.613 122.820 0.017 0.000 1.883 40 A HA -0.109 4.212 4.320 0.001 0.000 0.217 40 A C 1.997 179.642 177.584 0.103 0.000 1.186 40 A CA 2.755 54.825 52.037 0.055 0.000 0.624 40 A CB -1.406 17.633 19.000 0.066 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.444 41 T N -0.408 114.220 114.554 0.123 0.000 2.746 41 T HA -0.130 4.221 4.350 0.001 0.000 0.267 41 T C 1.711 176.535 174.700 0.206 0.000 1.039 41 T CA 1.595 63.790 62.100 0.159 0.000 1.142 41 T CB -0.380 68.464 68.868 -0.041 0.000 0.866 41 T HN 0.546 nan 8.240 nan 0.000 0.444 42 D N 0.754 121.266 120.400 0.188 0.000 2.178 42 D HA -0.030 4.611 4.640 0.001 0.000 0.202 42 D C 2.333 178.753 176.300 0.200 0.000 0.974 42 D CA 0.848 54.966 54.000 0.198 0.000 0.841 42 D CB -0.038 40.772 40.800 0.016 0.000 0.953 42 D HN 0.248 nan 8.370 nan 0.000 0.478 43 R N -0.611 119.964 120.500 0.125 0.000 2.115 43 R HA -0.044 4.297 4.340 0.001 0.000 0.230 43 R C 2.520 178.918 176.300 0.163 0.000 1.111 43 R CA 0.958 57.127 56.100 0.116 0.000 0.976 43 R CB -0.417 29.913 30.300 0.050 0.000 0.870 43 R HN 0.292 nan 8.270 nan 0.000 0.445 44 c N -0.221 118.486 118.600 0.178 0.000 2.413 44 c HA -0.157 4.413 4.570 0.001 0.000 0.276 44 c C 2.889 177.066 174.090 0.145 0.000 1.248 44 c CA 0.343 56.752 56.329 0.134 0.000 1.742 44 c CB -0.832 41.807 42.510 0.215 0.000 2.017 44 c HN 0.615 nan 8.230 nan 0.000 0.481 45 c N -0.092 118.689 118.600 0.303 0.000 2.440 45 c HA -0.098 4.473 4.570 0.001 0.000 0.278 45 c C 2.418 176.608 174.090 0.167 0.000 1.295 45 c CA 0.779 57.281 56.329 0.287 0.000 1.738 45 c CB -1.670 41.054 42.510 0.357 0.000 1.987 45 c HN 0.672 nan 8.230 nan 0.000 0.492 46 F N 2.004 121.927 119.950 -0.045 0.000 2.095 46 F HA -0.159 4.369 4.527 0.001 0.000 0.298 46 F C 2.220 177.882 175.800 -0.229 0.000 1.104 46 F CA 1.815 59.595 58.000 -0.366 0.000 1.232 46 F CB -0.634 38.013 39.000 -0.588 0.000 0.987 46 F HN 0.042 nan 8.300 nan 0.000 0.475 47 V N 0.493 120.282 119.914 -0.208 0.000 2.407 47 V HA -0.337 3.784 4.120 0.001 0.000 0.248 47 V C 2.590 178.499 176.094 -0.309 0.000 1.055 47 V CA 2.297 64.426 62.300 -0.285 0.000 1.049 47 V CB -1.121 30.642 31.823 -0.101 0.000 0.662 47 V HN 0.544 nan 8.190 nan 0.000 0.455 48 H N 0.094 118.959 119.070 -0.340 0.000 2.353 48 H HA -0.185 4.372 4.556 0.001 0.000 0.300 48 H C 2.126 177.127 175.328 -0.544 0.000 1.090 48 H CA 1.997 57.765 56.048 -0.466 0.000 1.327 48 H CB 0.117 29.622 29.762 -0.429 0.000 1.383 48 H HN 0.413 nan 8.280 nan 0.000 0.508 49 D N -0.007 120.160 120.400 -0.388 0.000 2.097 49 D HA -0.129 4.511 4.640 0.001 0.000 0.195 49 D C 2.540 178.647 176.300 -0.322 0.000 0.989 49 D CA 1.128 54.940 54.000 -0.314 0.000 0.827 49 D CB -0.712 40.004 40.800 -0.141 0.000 0.966 49 D HN 0.376 nan 8.370 nan 0.000 0.456 50 c N 0.208 118.531 118.600 -0.461 0.000 2.425 50 c HA -0.124 4.446 4.570 0.001 0.000 0.277 50 c C 3.017 176.955 174.090 -0.253 0.000 1.280 50 c CA -0.048 56.053 56.329 -0.380 0.000 1.744 50 c CB -1.031 41.173 42.510 -0.511 0.000 1.989 50 c HN 0.481 nan 8.230 nan 0.000 0.491 51 c N 0.015 118.436 118.600 -0.299 0.000 2.413 51 c HA -0.153 4.417 4.570 0.001 0.000 0.277 51 c C 2.682 176.712 174.090 -0.100 0.000 1.228 51 c CA 1.099 57.292 56.329 -0.226 0.000 1.731 51 c CB -1.484 40.835 42.510 -0.318 0.000 2.042 51 c HN 0.647 nan 8.230 nan 0.000 0.468 52 Y N 1.201 121.306 120.300 -0.325 0.000 2.224 52 Y HA 0.006 4.556 4.550 0.001 0.000 0.289 52 Y C 2.722 178.525 175.900 -0.162 0.000 1.146 52 Y CA 1.328 59.275 58.100 -0.254 0.000 1.182 52 Y CB -1.576 36.724 38.460 -0.267 0.000 0.983 52 Y HN 0.452 nan 8.280 nan 0.000 0.524 53 G N -0.199 108.608 108.800 0.011 0.000 2.479 53 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 53 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 53 G C 1.546 176.427 174.900 -0.033 0.000 1.115 53 G CA 0.772 45.860 45.100 -0.019 0.000 0.757 53 G HN 0.312 nan 8.290 nan 0.000 0.560 54 N N 0.116 118.788 118.700 -0.046 0.000 2.461 54 N HA 0.069 4.809 4.740 0.001 0.000 0.188 54 N C 0.508 175.992 175.510 -0.043 0.000 1.134 54 N CA 0.290 53.312 53.050 -0.047 0.000 0.878 54 N CB 0.196 38.648 38.487 -0.059 0.000 0.972 54 N HN 0.284 nan 8.380 nan 0.000 0.456 55 L N 1.354 122.550 121.223 -0.044 0.000 2.709 55 L HA 0.405 4.746 4.340 0.001 0.000 0.236 55 L C -2.359 174.477 176.870 -0.056 0.000 1.266 55 L CA -1.524 53.282 54.840 -0.057 0.000 0.987 55 L CB 0.917 42.926 42.059 -0.082 0.000 1.306 55 L HN -0.301 nan 8.230 nan 0.000 0.467 68 P HA -0.164 nan 4.420 nan 0.000 0.217 68 P C 1.340 178.557 177.300 -0.138 0.000 1.148 68 P CA 1.198 64.031 63.100 -0.444 0.000 0.828 68 P CB 0.471 31.287 31.700 -1.473 0.000 0.783 69 K N -0.001 120.365 120.400 -0.056 0.000 2.097 69 K HA -0.101 4.220 4.320 0.001 0.000 0.206 69 K C 1.543 178.181 176.600 0.064 0.000 1.049 69 K CA 2.002 58.337 56.287 0.079 0.000 0.933 69 K CB -0.125 32.428 32.500 0.089 0.000 0.717 69 K HN 0.203 nan 8.250 nan 0.000 0.442 70 S N -1.139 114.575 115.700 0.022 0.000 2.603 70 S HA 0.115 4.585 4.470 0.001 0.000 0.232 70 S C -0.355 174.255 174.600 0.016 0.000 1.016 70 S CA -0.571 57.642 58.200 0.022 0.000 0.976 70 S CB 0.301 63.508 63.200 0.012 0.000 0.921 70 S HN 0.123 nan 8.310 nan 0.000 0.516 71 D N 2.908 123.316 120.400 0.014 0.000 2.338 71 D HA 0.292 4.932 4.640 0.001 0.000 0.255 71 D C 0.016 176.356 176.300 0.068 0.000 1.237 71 D CA 0.095 54.116 54.000 0.035 0.000 0.883 71 D CB 0.577 41.392 40.800 0.025 0.000 1.087 71 D HN 0.254 nan 8.370 nan 0.000 0.485 72 R N 2.512 123.031 120.500 0.032 0.000 2.457 72 R HA 0.526 4.867 4.340 0.001 0.000 0.284 72 R C -0.591 175.727 176.300 0.030 0.000 1.024 72 R CA -0.774 55.297 56.100 -0.049 0.000 1.025 72 R CB 1.058 31.323 30.300 -0.059 0.000 1.063 72 R HN 0.502 nan 8.270 nan 0.000 0.493 73 Y N -1.772 118.570 120.300 0.070 0.000 2.715 73 Y HA 0.577 5.128 4.550 0.001 0.000 0.331 73 Y C -1.121 174.839 175.900 0.100 0.000 1.197 73 Y CA -1.467 56.675 58.100 0.070 0.000 1.079 73 Y CB 1.274 39.775 38.460 0.069 0.000 1.298 73 Y HN 0.224 nan 8.280 nan 0.000 0.477 74 K N 0.784 121.394 120.400 0.350 0.000 2.318 74 K HA 0.532 4.853 4.320 0.001 0.000 0.249 74 K C -1.930 174.909 176.600 0.399 0.000 0.942 74 K CA -0.977 55.452 56.287 0.237 0.000 0.808 74 K CB 2.556 35.112 32.500 0.094 0.000 1.189 74 K HN 0.822 nan 8.250 nan 0.000 0.428 75 Y N -0.416 120.001 120.300 0.195 0.000 2.588 75 Y HA 0.555 5.106 4.550 0.001 0.000 0.343 75 Y C -1.242 174.714 175.900 0.094 0.000 1.065 75 Y CA -1.195 57.002 58.100 0.161 0.000 1.038 75 Y CB 1.345 39.939 38.460 0.222 0.000 1.297 75 Y HN 0.542 nan 8.280 nan 0.000 0.467 76 K N 1.391 121.880 120.400 0.148 0.000 2.409 76 K HA 0.698 5.018 4.320 0.001 0.000 0.252 76 K C -1.199 175.488 176.600 0.145 0.000 1.036 76 K CA -1.367 54.931 56.287 0.019 0.000 0.871 76 K CB 1.959 34.468 32.500 0.014 0.000 1.374 76 K HN 0.570 nan 8.250 nan 0.000 0.459 77 R N 1.009 121.554 120.500 0.076 0.000 2.295 77 R HA 0.466 4.806 4.340 0.001 0.000 0.324 77 R C -1.258 175.075 176.300 0.055 0.000 0.968 77 R CA -0.817 55.338 56.100 0.092 0.000 0.837 77 R CB 1.576 31.920 30.300 0.072 0.000 1.133 77 R HN 0.477 nan 8.270 nan 0.000 0.450 78 V N 3.568 123.514 119.914 0.054 0.000 2.569 78 V HA 0.151 4.272 4.120 0.001 0.000 0.301 78 V C 0.408 176.519 176.094 0.029 0.000 1.044 78 V CA -0.912 61.409 62.300 0.035 0.000 0.874 78 V CB 1.596 33.438 31.823 0.032 0.000 1.002 78 V HN 0.896 nan 8.190 nan 0.000 0.424 79 N N 3.715 122.428 118.700 0.022 0.000 2.725 79 N HA -0.201 4.540 4.740 0.001 0.000 0.249 79 N C 1.091 176.613 175.510 0.020 0.000 1.103 79 N CA 1.884 54.944 53.050 0.017 0.000 0.707 79 N CB -0.999 37.496 38.487 0.014 0.000 1.043 79 N HN 1.803 nan 8.380 nan 0.000 0.553 80 G N -2.856 105.960 108.800 0.026 0.000 2.184 80 G HA2 -0.059 3.901 3.960 0.001 0.000 0.264 80 G HA3 -0.059 3.901 3.960 0.001 0.000 0.264 80 G C 0.280 175.201 174.900 0.035 0.000 0.975 80 G CA 0.971 46.088 45.100 0.029 0.000 0.642 80 G HN 1.423 nan 8.290 nan 0.000 0.536 81 A N -0.369 122.473 122.820 0.037 0.000 2.320 81 A HA 0.823 5.143 4.320 0.001 0.000 0.334 81 A C 0.331 177.953 177.584 0.063 0.000 1.147 81 A CA -0.687 51.371 52.037 0.036 0.000 0.820 81 A CB 0.877 19.889 19.000 0.020 0.000 1.218 81 A HN 0.671 nan 8.150 nan 0.000 0.482 82 I N 1.344 121.948 120.570 0.057 0.000 2.556 82 I HA 0.214 4.385 4.170 0.001 0.000 0.284 82 I C -0.623 175.542 176.117 0.080 0.000 1.114 82 I CA 0.175 61.532 61.300 0.094 0.000 1.418 82 I CB 1.011 38.996 38.000 -0.024 0.000 1.394 82 I HN 0.227 nan 8.210 nan 0.000 0.552 83 V N 6.472 126.476 119.914 0.149 0.000 2.443 83 V HA 0.184 4.304 4.120 0.001 0.000 0.293 83 V C -0.361 175.818 176.094 0.141 0.000 1.021 83 V CA -0.667 61.694 62.300 0.102 0.000 0.848 83 V CB 1.598 33.471 31.823 0.083 0.000 0.998 83 V HN 0.809 nan 8.190 nan 0.000 0.424 84 c N 5.090 123.730 118.600 0.068 0.000 2.540 84 c HA 0.257 4.828 4.570 0.001 0.000 0.377 84 c C 1.038 175.164 174.090 0.061 0.000 1.274 84 c CA -0.704 55.660 56.329 0.058 0.000 1.718 84 c CB -1.311 41.160 42.510 -0.067 0.000 2.391 84 c HN 0.820 nan 8.230 nan 0.000 0.565 85 E N 1.976 122.241 120.200 0.108 0.000 2.418 85 E HA 0.061 4.411 4.350 0.001 0.000 0.261 85 E C 0.285 176.915 176.600 0.049 0.000 1.070 85 E CA -0.029 56.416 56.400 0.076 0.000 0.931 85 E CB 0.635 30.388 29.700 0.089 0.000 0.954 85 E HN 0.466 nan 8.360 nan 0.000 0.439 89 T N -0.916 113.648 114.554 0.017 0.000 2.748 89 T HA 0.414 4.765 4.350 0.001 0.000 0.304 89 T C 1.568 176.262 174.700 -0.009 0.000 1.041 89 T CA 0.970 63.073 62.100 0.004 0.000 1.033 89 T CB 1.131 70.004 68.868 0.007 0.000 0.995 89 T HN 0.559 nan 8.240 nan 0.000 0.536 90 S N 0.111 115.801 115.700 -0.016 0.000 2.370 90 S HA -0.134 4.337 4.470 0.001 0.000 0.226 90 S C 2.278 176.854 174.600 -0.039 0.000 1.033 90 S CA 1.245 59.428 58.200 -0.028 0.000 1.011 90 S CB -0.861 62.323 63.200 -0.027 0.000 0.852 90 S HN 0.841 nan 8.310 nan 0.000 0.457 91 c N 1.680 120.261 118.600 -0.033 0.000 2.429 91 c HA -0.067 4.504 4.570 0.001 0.000 0.277 91 c C 2.633 176.697 174.090 -0.043 0.000 1.262 91 c CA 0.595 56.898 56.329 -0.043 0.000 1.733 91 c CB -1.273 41.218 42.510 -0.033 0.000 2.010 91 c HN 0.640 nan 8.230 nan 0.000 0.483 92 E N 0.823 121.016 120.200 -0.011 0.000 2.077 92 E HA -0.166 4.184 4.350 0.001 0.000 0.193 92 E C 1.855 178.390 176.600 -0.109 0.000 0.989 92 E CA 1.080 57.489 56.400 0.016 0.000 0.800 92 E CB -0.240 29.512 29.700 0.086 0.000 0.746 92 E HN 0.608 nan 8.360 nan 0.000 0.452 93 N N 1.038 119.686 118.700 -0.086 0.000 2.043 93 N HA -0.144 4.596 4.740 0.001 0.000 0.193 93 N C 1.777 177.188 175.510 -0.164 0.000 1.037 93 N CA 1.164 54.143 53.050 -0.118 0.000 0.851 93 N CB -0.280 38.165 38.487 -0.069 0.000 1.027 93 N HN 0.126 nan 8.380 nan 0.000 0.422 94 R N 0.382 120.806 120.500 -0.128 0.000 2.092 94 R HA 0.118 4.458 4.340 0.001 0.000 0.231 94 R C 2.306 178.518 176.300 -0.147 0.000 1.119 94 R CA 0.658 56.684 56.100 -0.123 0.000 0.970 94 R CB -0.233 30.013 30.300 -0.089 0.000 0.864 94 R HN 0.241 nan 8.270 nan 0.000 0.440 95 I N -0.042 120.427 120.570 -0.167 0.000 2.252 95 I HA -0.335 3.835 4.170 0.001 0.000 0.245 95 I C 2.700 178.649 176.117 -0.280 0.000 1.102 95 I CA 0.848 62.060 61.300 -0.145 0.000 1.385 95 I CB -0.307 37.628 38.000 -0.109 0.000 1.064 95 I HN 0.332 nan 8.210 nan 0.000 0.414 96 c N 1.208 119.422 118.600 -0.642 0.000 2.429 96 c HA -0.145 4.426 4.570 0.001 0.000 0.277 96 c C 2.781 176.625 174.090 -0.411 0.000 1.262 96 c CA 1.059 56.821 56.329 -0.945 0.000 1.733 96 c CB -0.906 40.944 42.510 -1.099 0.000 2.010 96 c HN 0.433 nan 8.230 nan 0.000 0.483 97 E N -0.142 119.889 120.200 -0.283 0.000 2.150 97 E HA -0.152 4.198 4.350 0.001 0.000 0.193 97 E C 2.269 178.765 176.600 -0.175 0.000 0.985 97 E CA 1.417 57.703 56.400 -0.190 0.000 0.814 97 E CB -0.627 28.986 29.700 -0.145 0.000 0.752 97 E HN 0.766 nan 8.360 nan 0.000 0.466 98 c N 1.240 119.737 118.600 -0.170 0.000 2.446 98 c HA -0.106 4.464 4.570 0.001 0.000 0.277 98 c C 2.241 176.221 174.090 -0.185 0.000 1.275 98 c CA 0.560 56.778 56.329 -0.185 0.000 1.727 98 c CB -0.690 41.705 42.510 -0.192 0.000 2.010 98 c HN 0.390 nan 8.230 nan 0.000 0.486 99 D N 0.657 120.936 120.400 -0.202 0.000 2.117 99 D HA -0.130 4.511 4.640 0.001 0.000 0.198 99 D C 2.127 178.333 176.300 -0.156 0.000 0.982 99 D CA 1.075 54.871 54.000 -0.339 0.000 0.828 99 D CB -0.492 40.219 40.800 -0.147 0.000 0.967 99 D HN 0.546 nan 8.370 nan 0.000 0.464 100 K N 0.864 121.168 120.400 -0.159 0.000 2.032 100 K HA -0.126 4.195 4.320 0.001 0.000 0.209 100 K C 2.040 178.544 176.600 -0.160 0.000 1.048 100 K CA 1.456 57.650 56.287 -0.155 0.000 0.927 100 K CB -0.106 32.298 32.500 -0.161 0.000 0.712 100 K HN 0.020 nan 8.250 nan 0.000 0.441 101 A N 1.023 123.743 122.820 -0.168 0.000 1.908 101 A HA -0.134 4.186 4.320 0.001 0.000 0.218 101 A C 2.341 179.775 177.584 -0.251 0.000 1.181 101 A CA 2.038 53.971 52.037 -0.174 0.000 0.627 101 A CB -0.850 18.057 19.000 -0.153 0.000 0.818 101 A HN 0.542 nan 8.150 nan 0.000 0.445 102 A N -0.280 122.345 122.820 -0.324 0.000 1.873 102 A HA 0.221 4.541 4.320 0.001 0.000 0.215 102 A C 2.520 179.544 177.584 -0.935 0.000 1.186 102 A CA 1.953 53.608 52.037 -0.636 0.000 0.616 102 A CB -1.044 17.535 19.000 -0.702 0.000 0.823 102 A HN 1.067 nan 8.150 nan 0.000 0.442 103 A N -0.016 122.521 122.820 -0.472 0.000 1.902 103 A HA -0.102 4.219 4.320 0.001 0.000 0.217 103 A C 2.113 179.546 177.584 -0.252 0.000 1.181 103 A CA 1.594 53.419 52.037 -0.354 0.000 0.623 103 A CB -0.609 18.316 19.000 -0.126 0.000 0.818 103 A HN 0.506 nan 8.150 nan 0.000 0.443 104 I N -1.144 119.301 120.570 -0.207 0.000 2.315 104 I HA -0.255 3.916 4.170 0.001 0.000 0.248 104 I C 2.664 178.714 176.117 -0.111 0.000 1.117 104 I CA 1.028 62.254 61.300 -0.123 0.000 1.404 104 I CB -0.426 37.513 38.000 -0.102 0.000 1.071 104 I HN 0.549 nan 8.210 nan 0.000 0.419 105 c N 1.009 119.496 118.600 -0.188 0.000 2.429 105 c HA -0.210 4.360 4.570 0.001 0.000 0.277 105 c C 2.824 176.926 174.090 0.019 0.000 1.262 105 c CA 0.692 56.952 56.329 -0.116 0.000 1.733 105 c CB -1.027 41.371 42.510 -0.187 0.000 2.010 105 c HN 0.409 nan 8.230 nan 0.000 0.483 106 F N 1.320 121.195 119.950 -0.125 0.000 2.095 106 F HA -0.049 4.479 4.527 0.001 0.000 0.298 106 F C 2.599 178.362 175.800 -0.061 0.000 1.104 106 F CA 1.831 59.744 58.000 -0.146 0.000 1.232 106 F CB -1.414 37.313 39.000 -0.455 0.000 0.987 106 F HN 0.295 nan 8.300 nan 0.000 0.475 107 R N 0.584 121.155 120.500 0.119 0.000 2.083 107 R HA -0.193 4.147 4.340 0.001 0.000 0.237 107 R C 2.050 178.384 176.300 0.056 0.000 1.137 107 R CA 1.781 57.919 56.100 0.063 0.000 0.951 107 R CB -0.362 29.949 30.300 0.019 0.000 0.851 107 R HN 0.359 nan 8.270 nan 0.000 0.434 108 Q N -0.377 119.449 119.800 0.044 0.000 2.291 108 Q HA -0.072 4.269 4.340 0.001 0.000 0.206 108 Q C 0.588 176.623 176.000 0.059 0.000 0.976 108 Q CA 0.917 56.743 55.803 0.038 0.000 0.875 108 Q CB 0.122 28.871 28.738 0.019 0.000 0.927 108 Q HN 0.413 nan 8.270 nan 0.000 0.450 109 N N -0.145 118.611 118.700 0.094 0.000 2.234 109 N HA 0.134 4.874 4.740 0.001 0.000 0.227 109 N C 0.890 176.482 175.510 0.135 0.000 1.151 109 N CA 0.059 53.175 53.050 0.111 0.000 0.865 109 N CB 0.640 39.206 38.487 0.131 0.000 1.066 109 N HN 0.226 nan 8.380 nan 0.000 0.515 110 L N 1.213 122.505 121.223 0.114 0.000 2.265 110 L HA -0.148 4.193 4.340 0.001 0.000 0.215 110 L C 2.167 179.102 176.870 0.110 0.000 1.117 110 L CA 0.832 55.734 54.840 0.104 0.000 0.782 110 L CB -0.274 41.809 42.059 0.040 0.000 0.914 110 L HN 0.258 nan 8.230 nan 0.000 0.441 111 N N -0.518 118.236 118.700 0.090 0.000 2.453 111 N HA -0.150 4.590 4.740 0.001 0.000 0.183 111 N C 1.289 176.859 175.510 0.099 0.000 1.041 111 N CA 1.700 54.797 53.050 0.079 0.000 0.900 111 N CB -0.378 38.143 38.487 0.058 0.000 0.961 111 N HN 0.384 nan 8.380 nan 0.000 0.443 112 T N -4.888 109.741 114.554 0.127 0.000 3.091 112 T HA 0.110 4.461 4.350 0.001 0.000 0.277 112 T C -0.002 174.810 174.700 0.186 0.000 0.996 112 T CA -0.767 61.413 62.100 0.134 0.000 0.897 112 T CB -0.941 67.992 68.868 0.108 0.000 1.109 112 T HN 0.166 nan 8.240 nan 0.000 0.534 113 Y N 2.867 123.212 120.300 0.074 0.000 2.677 113 Y HA 0.423 4.974 4.550 0.001 0.000 0.335 113 Y C 0.245 176.238 175.900 0.154 0.000 1.162 113 Y CA -0.050 58.091 58.100 0.068 0.000 1.483 113 Y CB 0.343 38.758 38.460 -0.076 0.000 1.209 113 Y HN 0.235 nan 8.280 nan 0.000 0.528 114 S N 5.784 121.508 115.700 0.040 0.000 2.498 114 S HA 0.291 4.761 4.470 0.001 0.000 0.317 114 S C 0.569 175.137 174.600 -0.053 0.000 1.090 114 S CA -0.887 57.339 58.200 0.044 0.000 1.089 114 S CB 0.942 64.153 63.200 0.020 0.000 0.997 114 S HN 0.883 nan 8.310 nan 0.000 0.470 115 K N 3.024 123.431 120.400 0.011 0.000 2.360 115 K HA -0.102 4.218 4.320 0.001 0.000 0.201 115 K C 1.880 178.416 176.600 -0.107 0.000 1.046 115 K CA 1.111 57.409 56.287 0.018 0.000 0.945 115 K CB -0.044 32.494 32.500 0.063 0.000 0.750 115 K HN 0.719 nan 8.250 nan 0.000 0.464 116 K N -0.159 120.102 120.400 -0.232 0.000 2.362 116 K HA -0.145 4.175 4.320 0.001 0.000 0.200 116 K C 0.761 177.107 176.600 -0.423 0.000 1.046 116 K CA 1.254 57.343 56.287 -0.330 0.000 0.952 116 K CB -0.046 32.188 32.500 -0.443 0.000 0.753 116 K HN 0.098 nan 8.250 nan 0.000 0.466 117 Y N 1.101 121.168 120.300 -0.389 0.000 2.457 117 Y HA 0.304 4.855 4.550 0.001 0.000 0.263 117 Y C 0.684 176.240 175.900 -0.573 0.000 1.164 117 Y CA -0.351 57.320 58.100 -0.715 0.000 1.274 117 Y CB 0.021 37.609 38.460 -1.453 0.000 1.097 117 Y HN -0.035 nan 8.280 nan 0.000 0.523 118 M N 0.230 119.741 119.600 -0.149 0.000 2.250 118 M HA 0.153 4.634 4.480 0.001 0.000 0.344 118 M C 0.440 176.759 176.300 0.031 0.000 1.150 118 M CA -0.005 55.295 55.300 -0.000 0.000 1.147 118 M CB 0.661 33.302 32.600 0.067 0.000 1.498 118 M HN 0.095 nan 8.290 nan 0.000 0.461 119 L N 1.466 122.721 121.223 0.054 0.000 3.634 119 L HA -0.264 4.077 4.340 0.001 0.000 0.423 119 L C -0.843 176.047 176.870 0.034 0.000 1.253 119 L CA 0.014 54.879 54.840 0.041 0.000 0.885 119 L CB -2.011 40.061 42.059 0.022 0.000 1.789 119 L HN 0.622 nan 8.230 nan 0.000 0.904 120 Y N 2.063 122.299 120.300 -0.107 0.000 2.436 120 Y HA 0.328 4.878 4.550 0.001 0.000 0.336 120 Y C -1.271 174.509 175.900 -0.201 0.000 1.049 120 Y CA -2.173 55.838 58.100 -0.148 0.000 1.294 120 Y CB 0.640 39.012 38.460 -0.148 0.000 1.179 120 Y HN 0.019 nan 8.280 nan 0.000 0.520 121 P HA -0.036 nan 4.420 nan 0.000 0.266 121 P C -0.511 176.304 177.300 -0.808 0.000 1.195 121 P CA 0.024 62.623 63.100 -0.835 0.000 0.768 121 P CB 0.600 31.525 31.700 -1.292 0.000 0.838 125 L N 0.869 121.938 121.223 -0.256 0.000 2.592 125 L HA 0.298 4.638 4.340 0.001 0.000 0.227 125 L C -0.221 176.665 176.870 0.026 0.000 1.127 125 L CA 0.303 55.066 54.840 -0.128 0.000 0.884 125 L CB 0.310 42.031 42.059 -0.564 0.000 1.065 125 L HN 0.313 nan 8.230 nan 0.000 0.457 126 c N 1.429 120.023 118.600 -0.011 0.000 2.534 126 c HA 0.388 4.959 4.570 0.001 0.000 0.309 126 c C 0.186 174.283 174.090 0.011 0.000 1.072 126 c CA -1.183 55.153 56.329 0.012 0.000 1.441 126 c CB 0.022 42.506 42.510 -0.042 0.000 1.906 126 c HN 0.327 nan 8.230 nan 0.000 0.429 127 K N 1.906 122.328 120.400 0.037 0.000 2.328 127 K HA 0.885 5.206 4.320 0.001 0.000 0.246 127 K C 0.000 176.630 176.600 0.049 0.000 0.955 127 K CA -0.207 56.106 56.287 0.044 0.000 0.817 127 K CB 1.797 34.328 32.500 0.052 0.000 1.208 127 K HN 1.088 nan 8.250 nan 0.000 0.432 128 G N 0.810 109.642 108.800 0.053 0.000 2.722 128 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 128 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 128 G C -1.264 173.688 174.900 0.087 0.000 1.282 128 G CA -0.427 44.709 45.100 0.060 0.000 0.817 128 G HN 0.873 nan 8.290 nan 0.000 0.605 129 E N 0.529 120.786 120.200 0.095 0.000 2.166 129 E HA 0.558 4.909 4.350 0.001 0.000 0.275 129 E C -0.225 176.455 176.600 0.133 0.000 0.941 129 E CA -0.982 55.500 56.400 0.137 0.000 0.784 129 E CB 1.194 30.969 29.700 0.125 0.000 1.115 129 E HN 0.579 nan 8.360 nan 0.000 0.399 130 L N 5.500 126.835 121.223 0.187 0.000 2.321 130 L HA 0.371 4.711 4.340 0.001 0.000 0.272 130 L C -0.169 176.843 176.870 0.237 0.000 1.050 130 L CA -0.433 54.496 54.840 0.149 0.000 0.893 130 L CB 0.255 42.322 42.059 0.012 0.000 1.272 130 L HN 0.577 nan 8.230 nan 0.000 0.435 133 c N 0.000 118.634 118.600 0.057 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 133 c CB 0.000 42.462 42.510 -0.081 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568