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 1i8n_1_A DATA FIRST_RESID 37 DATA SEQUENCE ETITAGNEDc WSKRPGWKLP DNLLTKTEFT SVDEcRKMcE ESAVEPScYI DATA SEQUENCE LQINTETNEc YRNNEGDVTW SSLQYDQPNV VQWHLHAcS 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.639 176.600 0.066 0.000 1.382 37 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 37 E CB 0.000 29.717 29.700 0.029 0.000 0.812 38 T N 2.585 117.224 114.554 0.140 0.000 2.991 38 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 38 T C -0.465 174.360 174.700 0.209 0.000 1.015 38 T CA -0.682 61.539 62.100 0.202 0.000 1.007 38 T CB 0.738 69.670 68.868 0.106 0.000 1.034 38 T HN 0.486 nan 8.240 nan 0.000 0.446 39 I N -0.372 120.365 120.570 0.278 0.000 3.042 39 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 39 I C -1.037 175.198 176.117 0.197 0.000 1.117 39 I CA -0.810 60.599 61.300 0.181 0.000 1.003 39 I CB 2.721 40.782 38.000 0.102 0.000 1.228 39 I HN 0.637 nan 8.210 nan 0.000 0.443 40 T N 1.653 116.284 114.554 0.127 0.000 2.885 40 T HA 0.643 4.993 4.350 -0.000 0.000 0.322 40 T C -0.299 174.449 174.700 0.079 0.000 1.387 40 T CA 0.127 62.307 62.100 0.134 0.000 1.041 40 T CB 1.789 70.719 68.868 0.103 0.000 1.287 40 T HN 0.937 nan 8.240 nan 0.000 0.491 41 A N 1.237 124.105 122.820 0.080 0.000 2.415 41 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 41 A C 1.639 179.244 177.584 0.036 0.000 1.299 41 A CA 0.602 52.664 52.037 0.042 0.000 0.899 41 A CB -1.070 17.952 19.000 0.037 0.000 0.997 41 A HN 2.138 nan 8.150 nan 0.000 0.506 42 G N 1.041 109.866 108.800 0.041 0.000 2.203 42 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.263 42 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.263 42 G C 0.282 175.197 174.900 0.026 0.000 1.012 42 G CA 0.634 45.751 45.100 0.029 0.000 0.749 42 G HN 0.976 nan 8.290 nan 0.000 0.512 43 N N -1.205 117.515 118.700 0.033 0.000 2.238 43 N HA 0.467 5.207 4.740 -0.000 0.000 0.222 43 N C 0.889 176.413 175.510 0.022 0.000 1.133 43 N CA 1.202 54.269 53.050 0.027 0.000 0.854 43 N CB -0.082 38.425 38.487 0.034 0.000 1.041 43 N HN 1.685 nan 8.380 nan 0.000 0.510 44 E N -1.202 119.010 120.200 0.020 0.000 4.217 44 E HA -0.172 4.178 4.350 -0.000 0.000 0.365 44 E C -0.763 175.836 176.600 -0.001 0.000 0.647 44 E CA 1.147 57.553 56.400 0.009 0.000 1.399 44 E CB -2.675 nan 29.700 nan 0.000 1.766 44 E HN 0.514 nan 8.360 nan 0.000 0.394 45 D N -0.273 120.131 120.400 0.008 0.000 2.303 45 D HA 0.597 5.237 4.640 -0.000 0.000 0.236 45 D C -0.296 175.996 176.300 -0.012 0.000 1.068 45 D CA -0.141 53.836 54.000 -0.039 0.000 0.830 45 D CB 1.222 42.020 40.800 -0.003 0.000 1.109 45 D HN 0.535 nan 8.370 nan 0.000 0.496 46 c N 2.598 121.156 118.600 -0.071 0.000 2.435 46 c HA 0.541 5.111 4.570 -0.000 0.000 0.333 46 c C -0.560 173.523 174.090 -0.012 0.000 1.202 46 c CA -0.800 55.556 56.329 0.044 0.000 1.830 46 c CB 0.515 43.069 42.510 0.075 0.000 2.326 46 c HN 0.607 nan 8.230 nan 0.000 0.507 47 W N 1.803 123.220 121.300 0.195 0.000 2.656 47 W HA 0.571 5.231 4.660 -0.000 0.000 0.327 47 W C 0.110 176.880 176.519 0.417 0.000 1.041 47 W CA -0.118 57.416 57.345 0.315 0.000 1.229 47 W CB 1.715 31.303 29.460 0.213 0.000 1.397 47 W HN 0.739 nan 8.180 nan 0.000 0.479 48 S N 2.200 118.286 115.700 0.643 0.000 2.566 48 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 48 S C -0.889 173.649 174.600 -0.103 0.000 1.083 48 S CA -1.172 57.198 58.200 0.284 0.000 0.978 48 S CB 2.270 65.528 63.200 0.097 0.000 1.073 48 S HN 0.454 nan 8.310 nan 0.000 0.491 49 K N 0.721 120.771 120.400 -0.583 0.000 2.138 49 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 49 K C -0.954 175.089 176.600 -0.929 0.000 0.965 49 K CA -0.753 54.822 56.287 -1.187 0.000 0.868 49 K CB 0.646 32.308 32.500 -1.396 0.000 1.083 49 K HN 0.545 nan 8.250 nan 0.000 0.443 50 R N 4.373 124.258 120.500 -1.024 0.000 2.513 50 R HA 0.295 4.635 4.340 -0.000 0.000 0.283 50 R C -2.756 173.149 176.300 -0.657 0.000 1.535 50 R CA -2.276 53.186 56.100 -1.065 0.000 1.315 50 R CB 1.175 30.359 30.300 -1.860 0.000 1.163 50 R HN 0.534 nan 8.270 nan 0.000 0.573 51 P HA 0.070 nan 4.420 nan 0.000 0.268 51 P C 0.866 178.160 177.300 -0.010 0.000 1.204 51 P CA 0.738 63.723 63.100 -0.191 0.000 0.768 51 P CB 0.753 32.368 31.700 -0.141 0.000 0.842 52 G N 0.507 109.357 108.800 0.083 0.000 2.184 52 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 52 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 52 G C -0.490 174.638 174.900 0.381 0.000 0.975 52 G CA -0.517 44.704 45.100 0.201 0.000 0.642 52 G HN 0.347 nan 8.290 nan 0.000 0.536 53 W N 1.135 122.477 121.300 0.071 0.000 2.316 53 W HA 0.679 5.339 4.660 -0.000 0.000 0.311 53 W C 0.606 177.200 176.519 0.126 0.000 1.217 53 W CA -0.876 56.552 57.345 0.139 0.000 1.199 53 W CB 1.039 30.602 29.460 0.172 0.000 1.202 53 W HN 0.137 nan 8.180 nan 0.000 0.528 54 K N 4.875 125.452 120.400 0.295 0.000 2.637 54 K HA 0.424 4.744 4.320 -0.000 0.000 0.248 54 K C -1.223 175.432 176.600 0.092 0.000 0.971 54 K CA -0.515 55.867 56.287 0.158 0.000 0.858 54 K CB 0.872 33.419 32.500 0.078 0.000 1.170 54 K HN 0.485 nan 8.250 nan 0.000 0.443 55 L N 4.898 126.162 121.223 0.068 0.000 2.421 55 L HA 0.480 4.820 4.340 -0.000 0.000 0.263 55 L C -1.856 174.977 176.870 -0.061 0.000 1.122 55 L CA -2.066 52.761 54.840 -0.021 0.000 0.804 55 L CB 0.906 42.909 42.059 -0.093 0.000 1.150 55 L HN 0.582 nan 8.230 nan 0.000 0.457 56 P HA 0.072 nan 4.420 nan 0.000 0.274 56 P C -0.595 176.644 177.300 -0.102 0.000 1.231 56 P CA -0.404 62.648 63.100 -0.081 0.000 0.790 56 P CB 0.730 32.391 31.700 -0.065 0.000 0.951 57 D N 1.419 121.752 120.400 -0.112 0.000 2.158 57 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 57 D C 1.443 177.704 176.300 -0.065 0.000 0.995 57 D CA 1.435 55.362 54.000 -0.122 0.000 0.846 57 D CB -0.690 40.052 40.800 -0.095 0.000 0.941 57 D HN 0.533 nan 8.370 nan 0.000 0.456 58 N N 0.918 119.587 118.700 -0.051 0.000 2.512 58 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 58 N C 1.454 176.941 175.510 -0.040 0.000 1.073 58 N CA 0.291 53.321 53.050 -0.033 0.000 0.911 58 N CB -0.334 38.135 38.487 -0.030 0.000 0.964 58 N HN 0.288 nan 8.380 nan 0.000 0.447 59 L N 0.060 121.245 121.223 -0.064 0.000 2.628 59 L HA 0.372 4.712 4.340 -0.000 0.000 0.229 59 L C 0.166 176.997 176.870 -0.066 0.000 1.137 59 L CA 0.020 54.810 54.840 -0.084 0.000 0.909 59 L CB 0.033 42.010 42.059 -0.137 0.000 1.137 59 L HN 0.017 nan 8.230 nan 0.000 0.470 60 L N -0.969 120.239 121.223 -0.026 0.000 2.354 60 L HA 0.515 4.855 4.340 -0.000 0.000 0.264 60 L C -0.407 176.536 176.870 0.122 0.000 1.008 60 L CA -0.376 54.490 54.840 0.044 0.000 0.819 60 L CB 2.387 44.457 42.059 0.019 0.000 1.339 60 L HN -0.222 nan 8.230 nan 0.000 0.420 61 T N 1.205 115.862 114.554 0.172 0.000 2.791 61 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 61 T C -0.337 174.482 174.700 0.198 0.000 0.999 61 T CA -0.581 61.614 62.100 0.158 0.000 0.952 61 T CB 1.319 70.245 68.868 0.096 0.000 0.938 61 T HN 0.385 nan 8.240 nan 0.000 0.444 62 K N 3.102 123.606 120.400 0.173 0.000 2.401 62 K HA 0.238 4.558 4.320 -0.000 0.000 0.278 62 K C 0.661 177.174 176.600 -0.144 0.000 1.018 62 K CA -0.133 56.042 56.287 -0.186 0.000 0.981 62 K CB 0.423 32.787 32.500 -0.227 0.000 0.933 62 K HN 0.744 nan 8.250 nan 0.000 0.477 63 T N -0.102 114.339 114.554 -0.187 0.000 2.923 63 T HA 0.152 4.502 4.350 -0.000 0.000 0.281 63 T C 1.051 175.609 174.700 -0.236 0.000 0.995 63 T CA -0.585 61.458 62.100 -0.096 0.000 0.985 63 T CB 1.268 70.219 68.868 0.138 0.000 1.114 63 T HN 0.702 nan 8.240 nan 0.000 0.548 64 E N -0.363 119.580 120.200 -0.429 0.000 2.427 64 E HA 0.066 4.416 4.350 -0.000 0.000 0.196 64 E C -0.527 175.728 176.600 -0.576 0.000 1.028 64 E CA 0.027 56.109 56.400 -0.530 0.000 0.864 64 E CB -0.347 28.960 29.700 -0.654 0.000 0.813 64 E HN 0.614 nan 8.360 nan 0.000 0.514 65 F N 2.024 121.926 119.950 -0.079 0.000 2.412 65 F HA 0.177 4.704 4.527 -0.000 0.000 0.348 65 F C 1.416 177.168 175.800 -0.079 0.000 1.102 65 F CA -0.130 57.826 58.000 -0.073 0.000 1.196 65 F CB 1.422 40.381 39.000 -0.068 0.000 1.144 65 F HN -0.108 nan 8.300 nan 0.000 0.541 66 T N -2.851 111.770 114.554 0.112 0.000 3.040 66 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 66 T C 0.310 175.039 174.700 0.048 0.000 1.005 66 T CA -0.238 61.892 62.100 0.050 0.000 0.906 66 T CB 0.059 68.935 68.868 0.014 0.000 1.082 66 T HN 0.448 nan 8.240 nan 0.000 0.531 67 S N 1.274 117.014 115.700 0.067 0.000 2.429 67 S HA 0.424 4.894 4.470 -0.000 0.000 0.302 67 S C 1.398 175.951 174.600 -0.077 0.000 1.115 67 S CA -0.700 57.496 58.200 -0.007 0.000 1.095 67 S CB 1.073 64.264 63.200 -0.013 0.000 0.987 67 S HN 0.147 nan 8.310 nan 0.000 0.474 68 V N 4.012 123.851 119.914 -0.124 0.000 2.392 68 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 68 V C 2.102 177.960 176.094 -0.393 0.000 1.059 68 V CA 1.894 64.044 62.300 -0.249 0.000 1.051 68 V CB -0.838 30.791 31.823 -0.325 0.000 0.658 68 V HN 0.746 nan 8.190 nan 0.000 0.455 69 D N 0.219 120.423 120.400 -0.327 0.000 2.097 69 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 69 D C 2.304 178.395 176.300 -0.348 0.000 0.989 69 D CA 1.466 55.255 54.000 -0.350 0.000 0.827 69 D CB -0.149 40.507 40.800 -0.240 0.000 0.966 69 D HN 0.579 nan 8.370 nan 0.000 0.456 70 E N -0.180 119.837 120.200 -0.304 0.000 2.106 70 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 70 E C 2.180 178.312 176.600 -0.781 0.000 0.984 70 E CA 0.398 56.535 56.400 -0.438 0.000 0.806 70 E CB -0.068 29.478 29.700 -0.258 0.000 0.750 70 E HN 0.202 nan 8.360 nan 0.000 0.458 71 c N 0.777 119.023 118.600 -0.590 0.000 2.432 71 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 71 c C 2.615 176.465 174.090 -0.400 0.000 1.249 71 c CA 0.763 56.789 56.329 -0.505 0.000 1.725 71 c CB -0.743 41.666 42.510 -0.169 0.000 2.028 71 c HN 0.372 nan 8.230 nan 0.000 0.477 72 R N 0.239 120.438 120.500 -0.502 0.000 2.105 72 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 72 R C 2.532 178.732 176.300 -0.167 0.000 1.135 72 R CA 1.738 57.477 56.100 -0.602 0.000 0.967 72 R CB -0.401 29.124 30.300 -1.291 0.000 0.861 72 R HN 0.470 nan 8.270 nan 0.000 0.442 73 K N 0.980 121.226 120.400 -0.256 0.000 2.026 73 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 73 K C 2.047 178.586 176.600 -0.103 0.000 1.048 73 K CA 1.426 57.630 56.287 -0.138 0.000 0.929 73 K CB -0.416 31.969 32.500 -0.193 0.000 0.713 73 K HN 0.204 nan 8.250 nan 0.000 0.439 74 M N 0.367 119.815 119.600 -0.252 0.000 2.080 74 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 74 M C 2.414 178.724 176.300 0.017 0.000 1.068 74 M CA 2.296 57.505 55.300 -0.151 0.000 1.109 74 M CB -1.528 30.889 32.600 -0.305 0.000 1.342 74 M HN 0.525 nan 8.290 nan 0.000 0.405 75 c N 1.561 120.206 118.600 0.077 0.000 2.413 75 c HA -0.168 4.402 4.570 -0.000 0.000 0.276 75 c C 2.372 176.585 174.090 0.206 0.000 1.248 75 c CA 1.629 58.086 56.329 0.214 0.000 1.742 75 c CB -1.130 41.639 42.510 0.431 0.000 2.017 75 c HN 0.660 nan 8.230 nan 0.000 0.481 76 E N -0.088 120.257 120.200 0.243 0.000 2.204 76 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 76 E C 1.919 178.569 176.600 0.083 0.000 0.989 76 E CA 1.227 57.721 56.400 0.158 0.000 0.824 76 E CB -0.154 29.661 29.700 0.190 0.000 0.756 76 E HN 0.740 nan 8.360 nan 0.000 0.477 77 E N 0.645 120.888 120.200 0.071 0.000 2.364 77 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 77 E C 0.590 177.219 176.600 0.048 0.000 0.990 77 E CA -0.197 56.231 56.400 0.047 0.000 0.886 77 E CB 0.442 30.161 29.700 0.032 0.000 0.866 77 E HN -0.093 nan 8.360 nan 0.000 0.493 78 S N 0.084 115.822 115.700 0.063 0.000 2.552 78 S HA 0.125 4.595 4.470 -0.000 0.000 0.289 78 S C 0.694 175.325 174.600 0.052 0.000 1.304 78 S CA 0.247 58.486 58.200 0.065 0.000 1.063 78 S CB 0.978 64.230 63.200 0.086 0.000 0.848 78 S HN 0.296 nan 8.310 nan 0.000 0.499 79 A N 4.137 126.983 122.820 0.043 0.000 2.324 79 A HA 0.304 4.624 4.320 -0.000 0.000 0.220 79 A C 0.701 178.304 177.584 0.032 0.000 1.209 79 A CA 0.262 52.318 52.037 0.032 0.000 0.918 79 A CB -0.253 18.761 19.000 0.025 0.000 0.959 79 A HN 1.294 nan 8.150 nan 0.000 0.507 80 V N 0.300 120.238 119.914 0.040 0.000 2.509 80 V HA 0.197 4.317 4.120 -0.000 0.000 0.297 80 V C -0.318 175.801 176.094 0.041 0.000 1.014 80 V CA -0.306 62.018 62.300 0.039 0.000 1.127 80 V CB -0.223 31.628 31.823 0.046 0.000 0.925 80 V HN 0.401 nan 8.190 nan 0.000 0.480 81 E N 6.479 126.697 120.200 0.031 0.000 2.301 81 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 81 E C -2.028 174.592 176.600 0.034 0.000 1.030 81 E CA -1.673 54.745 56.400 0.030 0.000 0.852 81 E CB 0.921 30.631 29.700 0.017 0.000 1.060 81 E HN 0.827 nan 8.360 nan 0.000 0.401 82 P HA 0.018 nan 4.420 nan 0.000 0.267 82 P C -0.743 176.602 177.300 0.075 0.000 1.209 82 P CA -0.134 62.998 63.100 0.054 0.000 0.763 82 P CB 0.700 32.437 31.700 0.062 0.000 0.816 83 S N 2.314 118.054 115.700 0.067 0.000 2.552 83 S HA 0.016 4.486 4.470 -0.000 0.000 0.289 83 S C 0.721 175.427 174.600 0.176 0.000 1.304 83 S CA -0.559 57.689 58.200 0.081 0.000 1.063 83 S CB 0.021 63.232 63.200 0.019 0.000 0.848 83 S HN 0.711 nan 8.310 nan 0.000 0.499 84 c N 5.010 123.710 118.600 0.167 0.000 2.585 84 c HA 0.456 5.026 4.570 -0.000 0.000 0.406 84 c C 0.787 175.049 174.090 0.286 0.000 1.312 84 c CA -0.220 56.236 56.329 0.211 0.000 1.924 84 c CB -1.618 41.000 42.510 0.179 0.000 2.578 84 c HN 1.041 nan 8.230 nan 0.000 0.580 85 Y N 4.259 124.587 120.300 0.047 0.000 2.772 85 Y HA 0.557 5.107 4.550 -0.000 0.000 0.287 85 Y C -0.371 175.555 175.900 0.043 0.000 0.985 85 Y CA -0.655 57.426 58.100 -0.031 0.000 1.207 85 Y CB -0.130 38.272 38.460 -0.097 0.000 1.425 85 Y HN 0.281 nan 8.280 nan 0.000 0.587 86 I N 3.671 124.163 120.570 -0.130 0.000 2.533 86 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 86 I C -0.846 175.393 176.117 0.204 0.000 1.056 86 I CA -1.180 60.107 61.300 -0.021 0.000 1.057 86 I CB 2.063 39.870 38.000 -0.321 0.000 1.240 86 I HN 0.175 nan 8.210 nan 0.000 0.423 87 L N 4.927 126.390 121.223 0.401 0.000 2.354 87 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 87 L C -0.389 176.690 176.870 0.348 0.000 1.005 87 L CA -0.626 54.426 54.840 0.352 0.000 0.819 87 L CB 2.515 44.786 42.059 0.355 0.000 1.311 87 L HN 0.560 nan 8.230 nan 0.000 0.423 88 Q N 2.761 122.749 119.800 0.313 0.000 2.337 88 Q HA 0.570 4.910 4.340 -0.000 0.000 0.270 88 Q C -1.643 174.557 176.000 0.334 0.000 1.043 88 Q CA -0.671 55.303 55.803 0.285 0.000 0.794 88 Q CB 2.333 31.191 28.738 0.199 0.000 1.281 88 Q HN 0.427 nan 8.270 nan 0.000 0.446 89 I N 3.177 123.912 120.570 0.276 0.000 2.465 89 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 89 I C -0.325 175.924 176.117 0.220 0.000 1.014 89 I CA -0.816 60.645 61.300 0.267 0.000 1.093 89 I CB 1.486 39.627 38.000 0.234 0.000 1.267 89 I HN 0.693 nan 8.210 nan 0.000 0.431 90 N N 4.194 123.041 118.700 0.246 0.000 2.420 90 N HA 0.025 4.765 4.740 -0.000 0.000 0.262 90 N C 1.012 176.600 175.510 0.129 0.000 1.144 90 N CA 0.104 53.261 53.050 0.179 0.000 0.952 90 N CB 1.099 39.712 38.487 0.210 0.000 1.081 90 N HN 0.724 nan 8.380 nan 0.000 0.480 91 T N 0.296 114.911 114.554 0.102 0.000 3.160 91 T HA -0.032 4.318 4.350 -0.000 0.000 0.257 91 T C 0.983 175.723 174.700 0.066 0.000 1.147 91 T CA 0.683 62.834 62.100 0.085 0.000 1.064 91 T CB -0.119 68.794 68.868 0.074 0.000 0.949 91 T HN 0.725 nan 8.240 nan 0.000 0.526 92 E N 0.997 121.236 120.200 0.064 0.000 2.413 92 E HA 0.020 4.370 4.350 -0.000 0.000 0.203 92 E C 1.802 178.431 176.600 0.049 0.000 0.957 92 E CA 0.753 57.183 56.400 0.050 0.000 0.950 92 E CB -0.111 29.614 29.700 0.042 0.000 0.957 92 E HN 0.602 nan 8.360 nan 0.000 0.497 93 T N -1.956 112.636 114.554 0.062 0.000 3.010 93 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 93 T C 0.664 175.395 174.700 0.051 0.000 1.020 93 T CA 0.078 62.210 62.100 0.054 0.000 0.938 93 T CB -0.036 68.870 68.868 0.062 0.000 1.049 93 T HN 0.035 nan 8.240 nan 0.000 0.522 94 N N 1.066 119.806 118.700 0.067 0.000 2.828 94 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 94 N C -0.646 174.898 175.510 0.057 0.000 1.044 94 N CA 0.965 54.053 53.050 0.063 0.000 0.851 94 N CB -1.480 37.031 38.487 0.040 0.000 1.136 94 N HN 0.707 nan 8.380 nan 0.000 0.572 95 E N 0.419 120.655 120.200 0.060 0.000 2.384 95 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 95 E C 0.068 176.665 176.600 -0.005 0.000 1.012 95 E CA 0.067 56.452 56.400 -0.025 0.000 0.901 95 E CB 1.034 30.706 29.700 -0.048 0.000 0.967 95 E HN 0.297 nan 8.360 nan 0.000 0.435 96 c N 5.231 123.768 118.600 -0.106 0.000 2.322 96 c HA 0.505 5.075 4.570 -0.000 0.000 0.324 96 c C -1.247 172.771 174.090 -0.120 0.000 1.284 96 c CA -0.568 55.771 56.329 0.018 0.000 1.606 96 c CB -0.794 41.766 42.510 0.084 0.000 2.251 96 c HN 0.604 nan 8.230 nan 0.000 0.502 97 Y N 4.122 124.490 120.300 0.112 0.000 2.468 97 Y HA 0.708 5.258 4.550 -0.000 0.000 0.342 97 Y C 0.510 176.474 175.900 0.108 0.000 1.021 97 Y CA -0.732 57.426 58.100 0.097 0.000 1.079 97 Y CB 1.163 39.666 38.460 0.072 0.000 1.226 97 Y HN 0.703 nan 8.280 nan 0.000 0.460 98 R N 1.027 121.674 120.500 0.246 0.000 2.832 98 R HA 0.513 4.853 4.340 -0.000 0.000 0.271 98 R C -0.805 175.559 176.300 0.106 0.000 0.996 98 R CA -1.143 55.061 56.100 0.174 0.000 0.977 98 R CB 0.894 31.290 30.300 0.159 0.000 1.168 98 R HN 0.700 nan 8.270 nan 0.000 0.482 99 N N 1.718 120.433 118.700 0.026 0.000 2.458 99 N HA -0.091 4.649 4.740 -0.000 0.000 0.258 99 N C -0.584 174.929 175.510 0.004 0.000 1.219 99 N CA -0.206 52.808 53.050 -0.060 0.000 0.902 99 N CB 0.559 38.921 38.487 -0.207 0.000 1.076 99 N HN 0.856 nan 8.380 nan 0.000 0.455 100 N N 0.262 118.957 118.700 -0.009 0.000 2.280 100 N HA -0.010 4.730 4.740 -0.000 0.000 0.192 100 N C -0.646 174.869 175.510 0.009 0.000 1.109 100 N CA 0.033 53.093 53.050 0.017 0.000 0.855 100 N CB 0.292 38.791 38.487 0.019 0.000 0.974 100 N HN 0.645 nan 8.380 nan 0.000 0.482 101 E N -0.955 119.239 120.200 -0.010 0.000 2.214 101 E HA 0.464 4.814 4.350 -0.000 0.000 0.274 101 E C 0.724 177.368 176.600 0.074 0.000 0.977 101 E CA -0.705 55.699 56.400 0.006 0.000 0.827 101 E CB 1.343 31.018 29.700 -0.041 0.000 1.130 101 E HN 0.206 nan 8.360 nan 0.000 0.394 102 G N 1.741 110.582 108.800 0.068 0.000 2.422 102 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 102 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 102 G C 0.288 175.268 174.900 0.132 0.000 1.146 102 G CA 0.586 45.738 45.100 0.087 0.000 0.769 102 G HN 0.551 nan 8.290 nan 0.000 0.547 103 D N 0.462 120.922 120.400 0.101 0.000 2.505 103 D HA 0.308 4.948 4.640 -0.000 0.000 0.250 103 D C -0.420 175.906 176.300 0.043 0.000 1.164 103 D CA -0.482 53.596 54.000 0.130 0.000 0.870 103 D CB 2.085 42.929 40.800 0.074 0.000 1.160 103 D HN -0.129 nan 8.370 nan 0.000 0.549 104 V N 3.471 123.381 119.914 -0.007 0.000 2.540 104 V HA -0.008 4.112 4.120 -0.000 0.000 0.297 104 V C 1.125 176.889 176.094 -0.551 0.000 1.024 104 V CA 0.442 62.460 62.300 -0.471 0.000 1.105 104 V CB 0.988 32.158 31.823 -1.088 0.000 0.938 104 V HN 0.554 nan 8.190 nan 0.000 0.482 105 T N 6.484 120.798 114.554 -0.401 0.000 3.842 105 T HA 0.044 4.394 4.350 -0.000 0.000 0.267 105 T C 0.781 175.337 174.700 -0.240 0.000 1.173 105 T CA 0.186 62.148 62.100 -0.230 0.000 1.142 105 T CB -0.453 68.334 68.868 -0.135 0.000 1.191 105 T HN 0.743 nan 8.240 nan 0.000 0.895 106 W N 1.403 122.698 121.300 -0.009 0.000 2.538 106 W HA -0.114 4.546 4.660 -0.000 0.000 0.254 106 W C 2.459 178.944 176.519 -0.056 0.000 1.249 106 W CA 0.347 57.667 57.345 -0.041 0.000 1.253 106 W CB -0.349 29.090 29.460 -0.035 0.000 1.130 106 W HN 0.567 nan 8.180 nan 0.000 0.618 107 S N -1.622 114.157 115.700 0.131 0.000 2.507 107 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 107 S C 1.399 176.022 174.600 0.038 0.000 0.988 107 S CA 1.106 59.352 58.200 0.077 0.000 0.944 107 S CB -0.398 62.831 63.200 0.049 0.000 0.762 107 S HN 0.070 nan 8.310 nan 0.000 0.526 108 S N 1.127 116.834 115.700 0.011 0.000 2.597 108 S HA 0.366 4.836 4.470 -0.000 0.000 0.224 108 S C 0.141 174.737 174.600 -0.006 0.000 0.955 108 S CA -0.531 57.660 58.200 -0.015 0.000 0.933 108 S CB -0.293 62.877 63.200 -0.050 0.000 0.788 108 S HN 0.490 nan 8.310 nan 0.000 0.488 109 L N 2.638 123.883 121.223 0.036 0.000 2.426 109 L HA 0.281 4.621 4.340 -0.000 0.000 0.271 109 L C -0.122 176.755 176.870 0.011 0.000 1.169 109 L CA 0.665 55.529 54.840 0.040 0.000 0.836 109 L CB 0.561 42.653 42.059 0.054 0.000 1.112 109 L HN 0.121 nan 8.230 nan 0.000 0.465 110 Q N 3.747 123.543 119.800 -0.006 0.000 2.365 110 Q HA 0.499 4.839 4.340 -0.000 0.000 0.269 110 Q C -1.648 174.339 176.000 -0.021 0.000 1.061 110 Q CA -0.649 55.111 55.803 -0.071 0.000 0.816 110 Q CB 2.445 31.134 28.738 -0.082 0.000 1.325 110 Q HN 0.677 nan 8.270 nan 0.000 0.446 111 Y N -2.300 117.940 120.300 -0.099 0.000 2.665 111 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 111 Y C -0.338 175.587 175.900 0.042 0.000 1.085 111 Y CA -1.346 56.730 58.100 -0.042 0.000 1.096 111 Y CB 0.867 39.217 38.460 -0.183 0.000 1.301 111 Y HN 0.556 nan 8.280 nan 0.000 0.493 112 D N -0.065 120.506 120.400 0.285 0.000 2.837 112 D HA -0.162 4.478 4.640 -0.000 0.000 0.230 112 D C -0.758 175.574 176.300 0.053 0.000 1.152 112 D CA 0.879 54.967 54.000 0.147 0.000 0.736 112 D CB -0.587 40.262 40.800 0.081 0.000 1.084 112 D HN 0.560 nan 8.370 nan 0.000 0.429 113 Q N 0.032 119.879 119.800 0.079 0.000 2.227 113 Q HA 0.470 4.810 4.340 -0.000 0.000 0.245 113 Q C -1.897 174.135 176.000 0.053 0.000 0.926 113 Q CA -1.289 54.538 55.803 0.041 0.000 0.895 113 Q CB 0.976 29.739 28.738 0.043 0.000 1.230 113 Q HN 0.175 nan 8.270 nan 0.000 0.450 114 P HA 0.162 nan 4.420 nan 0.000 0.281 114 P C -0.507 176.817 177.300 0.039 0.000 1.249 114 P CA -0.245 62.875 63.100 0.033 0.000 0.810 114 P CB 0.679 32.392 31.700 0.021 0.000 1.008 115 N N -2.201 116.524 118.700 0.042 0.000 2.725 115 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 115 N C -0.363 175.185 175.510 0.063 0.000 1.103 115 N CA 0.738 53.818 53.050 0.049 0.000 0.707 115 N CB -1.685 36.828 38.487 0.044 0.000 1.043 115 N HN 0.406 nan 8.380 nan 0.000 0.553 116 V N -1.016 118.938 119.914 0.067 0.000 3.012 116 V HA 0.795 4.915 4.120 -0.000 0.000 0.307 116 V C -1.290 174.848 176.094 0.074 0.000 1.166 116 V CA -0.690 61.660 62.300 0.084 0.000 0.974 116 V CB 2.748 34.624 31.823 0.089 0.000 1.040 116 V HN -0.051 nan 8.190 nan 0.000 0.428 117 V N 5.393 125.353 119.914 0.076 0.000 3.012 117 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 117 V C -1.036 175.061 176.094 0.006 0.000 1.166 117 V CA -0.265 62.026 62.300 -0.014 0.000 0.974 117 V CB 2.443 34.227 31.823 -0.065 0.000 1.040 117 V HN 1.033 nan 8.190 nan 0.000 0.428 118 Q N 3.172 122.892 119.800 -0.133 0.000 2.348 118 Q HA 0.529 4.869 4.340 -0.000 0.000 0.271 118 Q C -1.940 173.879 176.000 -0.302 0.000 1.067 118 Q CA -0.452 55.355 55.803 0.006 0.000 0.839 118 Q CB 3.038 31.922 28.738 0.243 0.000 1.354 118 Q HN 0.747 nan 8.270 nan 0.000 0.447 119 W N 0.878 122.304 121.300 0.210 0.000 2.739 119 W HA 0.367 5.027 4.660 -0.000 0.000 0.331 119 W C -0.591 176.334 176.519 0.676 0.000 1.049 119 W CA -0.364 57.154 57.345 0.289 0.000 1.234 119 W CB 1.447 30.995 29.460 0.146 0.000 1.404 119 W HN 0.532 nan 8.180 nan 0.000 0.477 120 H N 3.726 123.172 119.070 0.626 0.000 2.539 120 H HA 0.343 4.899 4.556 -0.000 0.000 0.332 120 H C -0.661 174.653 175.328 -0.025 0.000 1.031 120 H CA -1.344 54.877 56.048 0.288 0.000 1.206 120 H CB 2.032 31.887 29.762 0.155 0.000 1.446 120 H HN 0.144 nan 8.280 nan 0.000 0.496 121 L N 5.102 126.039 121.223 -0.478 0.000 2.319 121 L HA 0.177 4.517 4.340 -0.000 0.000 0.280 121 L C -0.684 175.812 176.870 -0.624 0.000 1.099 121 L CA 0.007 54.204 54.840 -1.072 0.000 0.828 121 L CB -0.001 41.344 42.059 -1.190 0.000 1.150 121 L HN 0.666 nan 8.230 nan 0.000 0.442 122 H N 4.365 123.254 119.070 -0.303 0.000 2.667 122 H HA 0.527 5.083 4.556 -0.000 0.000 0.353 122 H C -0.490 174.751 175.328 -0.146 0.000 1.072 122 H CA -0.554 55.413 56.048 -0.134 0.000 1.214 122 H CB 1.853 31.584 29.762 -0.051 0.000 1.600 122 H HN 0.857 nan 8.280 nan 0.000 0.527 123 A N 2.221 125.044 122.820 0.006 0.000 2.462 123 A HA 0.428 4.748 4.320 -0.000 0.000 0.243 123 A C 0.656 178.247 177.584 0.012 0.000 1.076 123 A CA -0.006 52.020 52.037 -0.018 0.000 0.773 123 A CB -0.385 18.602 19.000 -0.023 0.000 1.010 123 A HN 0.865 nan 8.150 nan 0.000 0.493 124 c N 0.493 119.094 118.600 0.002 0.000 3.340 124 c HA 0.907 5.477 4.570 -0.000 0.000 0.333 124 c C 0.393 174.486 174.090 0.004 0.000 1.464 124 c CA -0.090 56.243 56.329 0.007 0.000 1.337 124 c CB 1.004 43.522 42.510 0.014 0.000 1.740 124 c HN 1.243 nan 8.230 nan 0.000 0.450 125 S N 0.000 115.703 115.700 0.004 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.203 58.200 0.004 0.000 1.107 125 S CB 0.000 63.201 63.200 0.001 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517