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 2ull_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcMGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 16 I N 2.257 122.819 120.570 -0.014 0.000 2.291 16 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 16 I C -0.039 176.044 176.117 -0.056 0.000 1.064 16 I CA -0.508 60.764 61.300 -0.047 0.000 1.269 16 I CB 0.057 38.068 38.000 0.017 0.000 1.418 16 I HN 0.158 nan 8.210 nan 0.000 0.485 17 V N 4.905 124.758 119.914 -0.102 0.000 2.656 17 V HA 0.604 4.723 4.120 -0.001 0.000 0.307 17 V C 0.782 176.788 176.094 -0.146 0.000 1.051 17 V CA -0.893 61.355 62.300 -0.087 0.000 0.893 17 V CB 2.075 33.856 31.823 -0.070 0.000 0.999 17 V HN 0.860 nan 8.190 nan 0.000 0.426 18 G N 2.046 110.764 108.800 -0.137 0.000 2.432 18 G HA2 0.506 4.466 3.960 -0.001 0.000 0.239 18 G HA3 0.506 4.466 3.960 -0.001 0.000 0.239 18 G C 0.464 175.254 174.900 -0.184 0.000 1.291 18 G CA 0.864 45.823 45.100 -0.236 0.000 0.863 18 G HN 1.739 nan 8.290 nan 0.000 0.560 32 E N 3.066 123.249 120.200 -0.027 0.000 2.383 32 E HA 0.448 4.797 4.350 -0.001 0.000 0.264 32 E C -1.834 174.808 176.600 0.071 0.000 1.050 32 E CA -0.267 56.122 56.400 -0.018 0.000 0.896 32 E CB 1.021 30.697 29.700 -0.042 0.000 0.982 32 E HN 0.581 nan 8.360 nan 0.000 0.424 33 Y N 0.269 120.534 120.300 -0.059 0.000 2.552 33 Y HA 0.442 4.991 4.550 -0.002 0.000 0.337 33 Y C -1.111 174.791 175.900 0.003 0.000 1.094 33 Y CA -1.066 57.023 58.100 -0.017 0.000 1.028 33 Y CB 0.769 39.240 38.460 0.018 0.000 1.321 33 Y HN 0.417 nan 8.280 nan 0.000 0.456 34 S N 2.470 118.191 115.700 0.036 0.000 2.690 34 S HA 0.844 5.313 4.470 -0.001 0.000 0.291 34 S C -1.087 173.544 174.600 0.051 0.000 1.138 34 S CA -0.628 57.538 58.200 -0.056 0.000 1.013 34 S CB 1.507 64.696 63.200 -0.018 0.000 1.053 34 S HN 0.585 nan 8.310 nan 0.000 0.539 35 I N 2.491 123.055 120.570 -0.011 0.000 2.410 35 I HA 0.458 4.627 4.170 -0.001 0.000 0.286 35 I C -0.116 176.008 176.117 0.011 0.000 1.009 35 I CA -0.103 61.220 61.300 0.039 0.000 1.111 35 I CB 0.881 38.894 38.000 0.020 0.000 1.262 35 I HN 0.760 nan 8.210 nan 0.000 0.443 39 A N -0.130 122.679 122.820 -0.018 0.000 2.039 39 A HA 0.556 4.875 4.320 -0.001 0.000 0.205 39 A C 0.684 178.243 177.584 -0.042 0.000 2.297 39 A CA 0.342 52.365 52.037 -0.024 0.000 1.472 39 A CB -0.253 18.736 19.000 -0.018 0.000 1.030 39 A HN 0.030 nan 8.150 nan 0.000 0.511 40 S N -0.098 115.570 115.700 -0.053 0.000 2.593 40 S HA 0.570 5.039 4.470 -0.001 0.000 0.269 40 S C -0.414 174.104 174.600 -0.136 0.000 1.334 40 S CA -0.064 58.087 58.200 -0.080 0.000 1.015 40 S CB 0.373 63.527 63.200 -0.076 0.000 0.912 40 S HN 0.351 nan 8.310 nan 0.000 0.541 41 L N 1.062 122.188 121.223 -0.162 0.000 2.342 41 L HA 0.649 4.988 4.340 -0.001 0.000 0.271 41 L C -0.521 176.156 176.870 -0.322 0.000 1.008 41 L CA -0.600 54.093 54.840 -0.245 0.000 0.818 41 L CB 1.668 43.631 42.059 -0.160 0.000 1.296 41 L HN 0.656 nan 8.230 nan 0.000 0.427 42 c N -0.204 118.061 118.600 -0.559 0.000 3.340 42 c HA 0.692 5.262 4.570 -0.001 0.000 0.333 42 c C 0.450 174.309 174.090 -0.385 0.000 1.464 42 c CA -0.279 55.757 56.329 -0.489 0.000 1.337 42 c CB 2.276 44.455 42.510 -0.550 0.000 1.740 42 c HN 0.953 nan 8.230 nan 0.000 0.450 43 S N -0.675 114.982 115.700 -0.072 0.000 4.225 43 S HA 0.780 5.250 4.470 -0.001 0.000 0.215 43 S C 0.711 175.415 174.600 0.172 0.000 1.051 43 S CA 0.418 58.645 58.200 0.046 0.000 1.729 43 S CB 0.676 63.862 63.200 -0.023 0.000 0.892 43 S HN 1.059 nan 8.310 nan 0.000 0.720 44 G N -0.329 108.364 108.800 -0.178 0.000 2.508 44 G HA2 0.548 4.507 3.960 -0.001 0.000 0.167 44 G HA3 0.548 4.507 3.960 -0.001 0.000 0.167 44 G C -1.107 173.341 174.900 -0.753 0.000 1.534 44 G CA -0.088 44.806 45.100 -0.343 0.000 0.707 44 G HN 0.392 nan 8.290 nan 0.000 0.717 45 F N 0.858 120.882 119.950 0.122 0.000 2.619 45 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 45 F C -0.013 175.868 175.800 0.135 0.000 1.097 45 F CA -0.892 57.164 58.000 0.093 0.000 0.953 45 F CB 2.264 41.317 39.000 0.087 0.000 1.287 45 F HN 0.009 nan 8.300 nan 0.000 0.446 46 S N 1.885 117.756 115.700 0.285 0.000 2.531 46 S HA 0.612 5.082 4.470 -0.001 0.000 0.279 46 S C -0.323 174.392 174.600 0.192 0.000 1.305 46 S CA -0.554 57.777 58.200 0.218 0.000 1.058 46 S CB 0.757 64.041 63.200 0.141 0.000 0.899 46 S HN 0.592 nan 8.310 nan 0.000 0.493 47 V N -0.530 119.482 119.914 0.163 0.000 3.206 47 V HA 0.831 4.950 4.120 -0.001 0.000 0.305 47 V C 0.777 176.897 176.094 0.044 0.000 1.257 47 V CA -0.723 61.625 62.300 0.081 0.000 1.057 47 V CB 1.002 32.853 31.823 0.047 0.000 1.075 47 V HN 0.759 nan 8.190 nan 0.000 0.443 48 A N 0.343 123.174 122.820 0.019 0.000 2.204 48 A HA 0.014 4.334 4.320 -0.001 0.000 0.220 48 A C 1.118 178.727 177.584 0.040 0.000 1.165 48 A CA 1.910 53.962 52.037 0.025 0.000 0.671 48 A CB -1.195 17.819 19.000 0.024 0.000 0.792 48 A HN 1.089 nan 8.150 nan 0.000 0.473 49 T N 1.114 115.702 114.554 0.057 0.000 2.897 49 T HA 0.386 4.736 4.350 -0.001 0.000 0.294 49 T C 0.088 174.850 174.700 0.103 0.000 1.004 49 T CA -0.152 62.006 62.100 0.098 0.000 1.106 49 T CB 1.052 70.023 68.868 0.172 0.000 0.949 49 T HN 0.378 nan 8.240 nan 0.000 0.520 50 K N 1.046 121.516 120.400 0.117 0.000 2.118 50 K HA 0.748 5.067 4.320 -0.001 0.000 0.254 50 K C 0.298 177.013 176.600 0.192 0.000 0.961 50 K CA -0.865 55.494 56.287 0.121 0.000 0.876 50 K CB 1.821 34.375 32.500 0.090 0.000 1.077 50 K HN 0.810 nan 8.250 nan 0.000 0.440 51 G N 0.906 109.828 108.800 0.202 0.000 2.430 51 G HA2 0.529 4.488 3.960 -0.001 0.000 0.300 51 G HA3 0.529 4.488 3.960 -0.001 0.000 0.300 51 G C -2.010 173.054 174.900 0.273 0.000 1.330 51 G CA -0.889 44.356 45.100 0.242 0.000 0.813 51 G HN 0.487 nan 8.290 nan 0.000 0.487 52 F N -0.470 119.579 119.950 0.165 0.000 2.591 52 F HA 0.764 5.290 4.527 -0.002 0.000 0.309 52 F C -0.211 175.677 175.800 0.147 0.000 1.098 52 F CA -1.569 56.494 58.000 0.105 0.000 0.937 52 F CB 1.272 40.266 39.000 -0.011 0.000 1.250 52 F HN 0.699 nan 8.300 nan 0.000 0.447 53 V N 0.275 120.454 119.914 0.442 0.000 2.785 53 V HA 0.895 5.014 4.120 -0.001 0.000 0.300 53 V C -0.158 176.179 176.094 0.405 0.000 1.062 53 V CA 0.320 62.844 62.300 0.374 0.000 1.029 53 V CB 0.945 32.984 31.823 0.361 0.000 1.024 53 V HN 1.260 nan 8.190 nan 0.000 0.477 54 T N 1.349 116.087 114.554 0.307 0.000 2.653 54 T HA 0.684 5.034 4.350 -0.001 0.000 0.306 54 T C -0.585 174.225 174.700 0.184 0.000 1.426 54 T CA 0.012 62.276 62.100 0.274 0.000 1.008 54 T CB 1.289 70.392 68.868 0.392 0.000 1.692 54 T HN 1.642 nan 8.240 nan 0.000 0.483 55 A N 0.106 122.980 122.820 0.089 0.000 2.354 55 A HA 0.604 4.923 4.320 -0.001 0.000 0.269 55 A C 1.511 179.038 177.584 -0.094 0.000 1.109 55 A CA 0.359 52.379 52.037 -0.029 0.000 0.800 55 A CB 0.120 18.966 19.000 -0.256 0.000 1.045 55 A HN 1.089 nan 8.150 nan 0.000 0.489 56 G N 0.455 109.258 108.800 0.004 0.000 2.422 56 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 56 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 56 G C 1.211 176.029 174.900 -0.136 0.000 1.140 56 G CA 1.176 46.307 45.100 0.053 0.000 0.775 56 G HN 1.041 nan 8.290 nan 0.000 0.545 57 H N -0.747 117.995 119.070 -0.546 0.000 2.546 57 H HA 0.024 4.579 4.556 -0.001 0.000 0.277 57 H C 1.952 177.062 175.328 -0.362 0.000 1.004 57 H CA 0.960 56.474 56.048 -0.891 0.000 1.231 57 H CB -0.772 28.007 29.762 -1.639 0.000 1.382 57 H HN 0.285 nan 8.280 nan 0.000 0.580 58 c N 1.285 119.595 118.600 -0.484 0.000 2.432 58 c HA 0.054 4.624 4.570 -0.001 0.000 0.280 58 c C 1.397 175.436 174.090 -0.084 0.000 1.353 58 c CA -0.129 56.043 56.329 -0.260 0.000 1.766 58 c CB -0.453 41.956 42.510 -0.168 0.000 1.924 58 c HN 0.266 nan 8.230 nan 0.000 0.509 59 V N 2.991 122.884 119.914 -0.035 0.000 2.397 59 V HA 0.125 4.244 4.120 -0.001 0.000 0.262 59 V C 0.185 176.229 176.094 -0.084 0.000 1.047 59 V CA 0.704 62.962 62.300 -0.069 0.000 1.003 59 V CB -1.011 30.788 31.823 -0.040 0.000 1.037 59 V HN 0.762 nan 8.190 nan 0.000 0.480 60 N N 2.153 120.774 118.700 -0.133 0.000 2.818 60 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 60 N C 0.216 175.666 175.510 -0.099 0.000 1.108 60 N CA 0.584 53.554 53.050 -0.134 0.000 0.745 60 N CB -0.794 37.627 38.487 -0.109 0.000 1.104 60 N HN 0.909 nan 8.380 nan 0.000 0.557 61 A N -0.088 122.679 122.820 -0.088 0.000 2.407 61 A HA 0.545 4.864 4.320 -0.001 0.000 0.248 61 A C 1.000 178.549 177.584 -0.058 0.000 1.082 61 A CA 0.299 52.304 52.037 -0.054 0.000 0.785 61 A CB 0.475 19.456 19.000 -0.032 0.000 1.020 61 A HN 0.205 nan 8.150 nan 0.000 0.489 65 R N 0.702 121.307 120.500 0.175 0.000 2.686 65 R HA 0.799 5.138 4.340 -0.001 0.000 0.286 65 R C -1.317 175.067 176.300 0.140 0.000 0.969 65 R CA -0.614 55.557 56.100 0.118 0.000 0.898 65 R CB 2.244 32.587 30.300 0.071 0.000 1.183 65 R HN 0.636 nan 8.270 nan 0.000 0.456 66 I N 1.678 122.304 120.570 0.093 0.000 2.499 66 I HA 0.428 4.597 4.170 -0.001 0.000 0.288 66 I C 0.460 176.600 176.117 0.038 0.000 1.048 66 I CA -0.356 60.987 61.300 0.071 0.000 1.062 66 I CB 2.117 40.151 38.000 0.056 0.000 1.238 66 I HN 0.871 nan 8.210 nan 0.000 0.426 82 A N 0.369 123.202 122.820 0.023 0.000 2.325 82 A HA 0.801 5.120 4.320 -0.001 0.000 0.333 82 A C 0.062 177.663 177.584 0.028 0.000 1.155 82 A CA -0.461 51.588 52.037 0.021 0.000 0.814 82 A CB 1.674 20.684 19.000 0.017 0.000 1.206 82 A HN 0.608 nan 8.150 nan 0.000 0.482 83 V N 2.347 122.273 119.914 0.020 0.000 2.585 83 V HA 0.190 4.310 4.120 -0.001 0.000 0.296 83 V C 1.341 177.447 176.094 0.020 0.000 1.035 83 V CA 0.893 63.205 62.300 0.019 0.000 1.084 83 V CB 0.999 32.825 31.823 0.005 0.000 0.953 83 V HN 1.054 nan 8.190 nan 0.000 0.483 84 V N 1.544 121.473 119.914 0.025 0.000 3.371 84 V HA 0.809 4.928 4.120 -0.001 0.000 0.246 84 V C 0.645 176.734 176.094 -0.007 0.000 1.303 84 V CA 0.859 63.176 62.300 0.027 0.000 1.156 84 V CB 0.236 32.100 31.823 0.069 0.000 0.929 84 V HN 1.096 nan 8.190 nan 0.000 0.459 88 A N 0.969 123.289 122.820 -0.833 0.000 2.212 88 A HA 0.947 5.267 4.320 -0.001 0.000 0.169 88 A C 0.576 177.782 177.584 -0.631 0.000 1.802 88 A CA 1.155 52.654 52.037 -0.897 0.000 1.344 88 A CB 0.297 18.275 19.000 -1.703 0.000 1.566 88 A HN 1.990 nan 8.150 nan 0.000 0.419 89 A N -0.411 122.023 122.820 -0.643 0.000 2.567 89 A HA 0.767 5.086 4.320 -0.001 0.000 0.291 89 A C -1.135 176.318 177.584 -0.218 0.000 1.048 89 A CA -0.070 51.761 52.037 -0.342 0.000 0.661 89 A CB 0.879 19.653 19.000 -0.377 0.000 1.288 89 A HN 1.489 nan 8.150 nan 0.000 0.424 90 R N -0.978 119.541 120.500 0.032 0.000 2.709 90 R HA 0.816 5.156 4.340 -0.001 0.000 0.270 90 R C -1.732 174.723 176.300 0.258 0.000 1.038 90 R CA -0.564 55.631 56.100 0.158 0.000 0.872 90 R CB 0.751 31.107 30.300 0.094 0.000 1.259 90 R HN 1.087 nan 8.270 nan 0.000 0.473 101 N N 0.400 119.147 118.700 0.079 0.000 2.906 101 N HA 0.601 5.340 4.740 -0.001 0.000 0.327 101 N C -1.730 173.960 175.510 0.300 0.000 1.344 101 N CA -0.228 52.910 53.050 0.147 0.000 0.823 101 N CB 1.791 40.359 38.487 0.135 0.000 1.351 101 N HN 0.191 nan 8.380 nan 0.000 0.604 102 D N 0.092 120.695 120.400 0.338 0.000 2.668 102 D HA 0.186 4.826 4.640 -0.001 0.000 0.247 102 D C -1.195 175.291 176.300 0.310 0.000 1.268 102 D CA -0.320 53.954 54.000 0.458 0.000 0.842 102 D CB 0.362 41.480 40.800 0.531 0.000 1.399 102 D HN 0.574 nan 8.370 nan 0.000 0.530 103 R N 0.540 121.219 120.500 0.298 0.000 2.774 103 R HA 0.977 5.316 4.340 -0.001 0.000 0.272 103 R C -1.530 174.942 176.300 0.286 0.000 1.000 103 R CA -1.155 55.117 56.100 0.287 0.000 0.906 103 R CB 1.741 32.233 30.300 0.320 0.000 1.227 103 R HN 0.099 nan 8.270 nan 0.000 0.468 104 A N 1.330 124.308 122.820 0.264 0.000 2.583 104 A HA 0.584 4.903 4.320 -0.001 0.000 0.292 104 A C -2.262 175.414 177.584 0.152 0.000 1.045 104 A CA -0.768 51.355 52.037 0.143 0.000 0.672 104 A CB 1.491 20.512 19.000 0.035 0.000 1.283 104 A HN 0.837 nan 8.150 nan 0.000 0.419 105 W N 1.150 122.292 121.300 -0.264 0.000 2.998 105 W HA 0.657 5.317 4.660 0.000 0.000 0.335 105 W C -2.191 174.083 176.519 -0.408 0.000 1.110 105 W CA -1.073 56.095 57.345 -0.294 0.000 1.230 105 W CB 0.800 30.114 29.460 -0.242 0.000 1.405 105 W HN 0.538 nan 8.180 nan 0.000 0.493 106 V N 3.515 123.055 119.914 -0.624 0.000 2.383 106 V HA 0.166 4.286 4.120 -0.001 0.000 0.275 106 V C 0.520 176.203 176.094 -0.685 0.000 1.036 106 V CA -0.218 61.556 62.300 -0.876 0.000 0.889 106 V CB 1.148 32.147 31.823 -1.373 0.000 0.985 106 V HN 0.593 nan 8.190 nan 0.000 0.459 107 S N 6.457 121.691 115.700 -0.776 0.000 2.448 107 S HA 0.550 5.020 4.470 -0.001 0.000 0.279 107 S C -0.356 174.100 174.600 -0.240 0.000 1.195 107 S CA -0.537 57.372 58.200 -0.486 0.000 1.051 107 S CB -0.235 62.599 63.200 -0.609 0.000 0.948 107 S HN 0.509 nan 8.310 nan 0.000 0.493 108 L N 4.202 125.374 121.223 -0.084 0.000 2.399 108 L HA 0.483 4.823 4.340 -0.001 0.000 0.265 108 L C 1.199 178.065 176.870 -0.007 0.000 1.089 108 L CA -0.957 53.861 54.840 -0.037 0.000 0.802 108 L CB 1.270 43.350 42.059 0.035 0.000 1.180 108 L HN 0.631 nan 8.230 nan 0.000 0.454 109 T N -2.772 111.778 114.554 -0.006 0.000 2.816 109 T HA 0.075 4.424 4.350 -0.001 0.000 0.282 109 T C 1.209 175.920 174.700 0.019 0.000 0.993 109 T CA -0.164 61.937 62.100 0.002 0.000 0.994 109 T CB 1.178 70.044 68.868 -0.003 0.000 1.025 109 T HN 0.720 nan 8.240 nan 0.000 0.529 110 S N 0.171 115.882 115.700 0.018 0.000 2.469 110 S HA -0.034 4.436 4.470 -0.001 0.000 0.238 110 S C 2.209 176.822 174.600 0.021 0.000 0.998 110 S CA 0.457 58.671 58.200 0.023 0.000 0.957 110 S CB -1.041 62.170 63.200 0.019 0.000 0.764 110 S HN 1.014 nan 8.310 nan 0.000 0.514 111 A N 0.783 123.614 122.820 0.018 0.000 2.121 111 A HA 0.067 4.386 4.320 -0.001 0.000 0.218 111 A C 1.224 178.821 177.584 0.022 0.000 1.154 111 A CA 0.489 52.537 52.037 0.017 0.000 0.679 111 A CB -0.260 18.748 19.000 0.013 0.000 0.795 111 A HN 0.570 nan 8.150 nan 0.000 0.458 112 Q N -0.045 119.773 119.800 0.030 0.000 2.260 112 Q HA 0.397 4.737 4.340 -0.001 0.000 0.242 112 Q C -0.814 175.208 176.000 0.037 0.000 0.932 112 Q CA 0.150 55.975 55.803 0.037 0.000 0.891 112 Q CB 0.353 29.124 28.738 0.055 0.000 1.222 112 Q HN 0.134 nan 8.270 nan 0.000 0.453 113 T N 2.237 116.811 114.554 0.033 0.000 2.788 113 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 113 T C 0.536 175.258 174.700 0.036 0.000 1.009 113 T CA -0.479 61.639 62.100 0.030 0.000 0.949 113 T CB 0.347 69.226 68.868 0.018 0.000 0.946 113 T HN 0.257 nan 8.240 nan 0.000 0.453 120 T N 1.228 115.789 114.554 0.012 0.000 2.795 120 T HA 0.496 4.846 4.350 -0.001 0.000 0.282 120 T C -0.504 174.222 174.700 0.043 0.000 0.980 120 T CA -0.359 61.755 62.100 0.024 0.000 1.012 120 T CB 1.757 70.632 68.868 0.011 0.000 0.936 120 T HN 0.199 nan 8.240 nan 0.000 0.457 121 V N 5.165 125.113 119.914 0.056 0.000 2.427 121 V HA 0.222 4.341 4.120 -0.001 0.000 0.268 121 V C 1.162 177.261 176.094 0.009 0.000 1.046 121 V CA 0.056 62.384 62.300 0.047 0.000 0.970 121 V CB 0.438 32.306 31.823 0.075 0.000 1.001 121 V HN 0.810 nan 8.190 nan 0.000 0.476 122 R N 3.020 123.517 120.500 -0.005 0.000 2.404 122 R HA 0.479 4.818 4.340 -0.001 0.000 0.237 122 R C 0.797 177.081 176.300 -0.026 0.000 0.907 122 R CA 0.430 56.524 56.100 -0.010 0.000 1.063 122 R CB 1.139 31.439 30.300 -0.001 0.000 1.134 122 R HN 0.861 nan 8.270 nan 0.000 0.529 123 G N -0.346 108.424 108.800 -0.051 0.000 2.323 123 G HA2 0.054 4.013 3.960 -0.001 0.000 0.291 123 G HA3 0.054 4.013 3.960 -0.001 0.000 0.291 123 G C -0.798 174.040 174.900 -0.103 0.000 1.278 123 G CA -0.134 44.928 45.100 -0.063 0.000 0.860 123 G HN -0.020 nan 8.290 nan 0.000 0.504 124 S N -0.843 114.806 115.700 -0.086 0.000 3.021 124 S HA 0.427 4.897 4.470 -0.001 0.000 0.252 124 S C 0.584 175.156 174.600 -0.047 0.000 0.996 124 S CA 0.619 58.759 58.200 -0.100 0.000 1.084 124 S CB 0.300 63.433 63.200 -0.112 0.000 1.021 124 S HN 0.772 nan 8.310 nan 0.000 0.566 130 A N 2.589 125.462 122.820 0.089 0.000 2.371 130 A HA 0.775 5.094 4.320 -0.001 0.000 0.257 130 A C 0.242 177.877 177.584 0.085 0.000 1.089 130 A CA 0.351 52.439 52.037 0.085 0.000 0.794 130 A CB 0.881 19.943 19.000 0.104 0.000 1.029 130 A HN 0.644 nan 8.150 nan 0.000 0.488 131 A N 1.375 124.233 122.820 0.063 0.000 2.287 131 A HA 0.549 4.868 4.320 -0.001 0.000 0.273 131 A C 0.330 177.947 177.584 0.055 0.000 1.091 131 A CA -0.431 51.635 52.037 0.049 0.000 0.817 131 A CB 0.042 19.063 19.000 0.034 0.000 1.069 131 A HN 1.127 nan 8.150 nan 0.000 0.492 132 V N 0.852 120.789 119.914 0.038 0.000 2.694 132 V HA 0.368 4.487 4.120 -0.001 0.000 0.306 132 V C 1.594 177.713 176.094 0.042 0.000 1.054 132 V CA 2.094 64.416 62.300 0.037 0.000 1.161 132 V CB 0.160 31.993 31.823 0.016 0.000 0.916 132 V HN 1.931 nan 8.190 nan 0.000 0.490 133 G N 3.395 112.226 108.800 0.052 0.000 2.213 133 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.226 133 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.226 133 G C 0.396 175.330 174.900 0.057 0.000 0.992 133 G CA 0.144 45.273 45.100 0.048 0.000 0.632 133 G HN 1.489 nan 8.290 nan 0.000 0.511 134 A N 0.450 123.312 122.820 0.070 0.000 2.351 134 A HA 0.875 5.194 4.320 -0.001 0.000 0.257 134 A C 0.908 178.546 177.584 0.090 0.000 1.087 134 A CA 1.012 53.094 52.037 0.075 0.000 0.798 134 A CB 0.589 19.638 19.000 0.082 0.000 1.033 134 A HN 2.062 nan 8.150 nan 0.000 0.488 135 A N 0.364 123.229 122.820 0.075 0.000 2.351 135 A HA 0.594 4.914 4.320 -0.001 0.000 0.257 135 A C -0.129 177.507 177.584 0.087 0.000 1.087 135 A CA -0.088 51.992 52.037 0.071 0.000 0.798 135 A CB 0.562 19.590 19.000 0.047 0.000 1.033 135 A HN 2.101 nan 8.150 nan 0.000 0.488 136 V N 1.360 121.323 119.914 0.081 0.000 3.023 136 V HA 0.456 4.575 4.120 -0.001 0.000 0.294 136 V C -0.769 175.290 176.094 -0.058 0.000 1.324 136 V CA -0.609 61.741 62.300 0.083 0.000 0.979 136 V CB 1.303 33.268 31.823 0.236 0.000 1.093 136 V HN 1.251 nan 8.190 nan 0.000 0.434 137 c N 5.041 123.527 118.600 -0.191 0.000 2.531 137 c HA 0.993 5.562 4.570 -0.001 0.000 0.369 137 c C -0.088 173.588 174.090 -0.690 0.000 1.258 137 c CA -0.748 55.267 56.329 -0.525 0.000 1.876 137 c CB 1.753 43.806 42.510 -0.761 0.000 2.256 137 c HN 1.084 nan 8.230 nan 0.000 0.510 138 R N 0.094 120.031 120.500 -0.939 0.000 2.774 138 R HA 0.807 5.147 4.340 -0.001 0.000 0.272 138 R C -1.225 174.749 176.300 -0.543 0.000 1.000 138 R CA -0.266 55.264 56.100 -0.950 0.000 0.906 138 R CB 1.487 30.739 30.300 -1.746 0.000 1.227 138 R HN 0.571 nan 8.270 nan 0.000 0.468 139 S N -0.195 115.324 115.700 -0.302 0.000 2.557 139 S HA 0.866 5.336 4.470 -0.001 0.000 0.291 139 S C -1.025 173.509 174.600 -0.110 0.000 1.116 139 S CA -0.174 57.973 58.200 -0.089 0.000 0.992 139 S CB 1.663 64.886 63.200 0.040 0.000 1.028 139 S HN 0.975 nan 8.310 nan 0.000 0.484 140 G N 2.397 111.153 108.800 -0.072 0.000 2.646 140 G HA2 0.433 4.392 3.960 -0.001 0.000 0.291 140 G HA3 0.433 4.392 3.960 -0.001 0.000 0.291 140 G C -0.093 174.779 174.900 -0.046 0.000 1.445 140 G CA -0.792 44.273 45.100 -0.060 0.000 0.814 140 G HN 0.696 nan 8.290 nan 0.000 0.495 141 R N -0.966 119.506 120.500 -0.047 0.000 2.235 141 R HA 0.129 4.469 4.340 -0.001 0.000 0.213 141 R C 1.475 177.753 176.300 -0.037 0.000 1.059 141 R CA 2.206 58.280 56.100 -0.044 0.000 0.997 141 R CB -0.736 29.532 30.300 -0.054 0.000 0.884 141 R HN 0.363 nan 8.270 nan 0.000 0.462 142 T N -0.257 114.277 114.554 -0.034 0.000 2.904 142 T HA 0.049 4.398 4.350 -0.001 0.000 0.243 142 T C 0.801 175.487 174.700 -0.023 0.000 1.024 142 T CA 1.198 63.282 62.100 -0.026 0.000 1.158 142 T CB -0.118 68.737 68.868 -0.021 0.000 0.867 142 T HN 0.583 nan 8.240 nan 0.000 0.429 157 Y N 2.631 122.869 120.300 -0.103 0.000 2.367 157 Y HA 0.686 5.236 4.550 -0.001 0.000 0.342 157 Y C -0.316 175.510 175.900 -0.125 0.000 0.979 157 Y CA -0.415 57.610 58.100 -0.126 0.000 1.161 157 Y CB 1.099 39.500 38.460 -0.099 0.000 1.155 157 Y HN 0.237 nan 8.280 nan 0.000 0.503 158 Q N 5.138 124.647 119.800 -0.484 0.000 2.375 158 Q HA 0.492 4.831 4.340 -0.001 0.000 0.271 158 Q C -1.133 174.549 176.000 -0.530 0.000 1.074 158 Q CA -0.551 55.017 55.803 -0.390 0.000 0.808 158 Q CB 2.216 30.793 28.738 -0.268 0.000 1.327 158 Q HN 0.715 nan 8.270 nan 0.000 0.441 159 c N 0.216 118.612 118.600 -0.340 0.000 2.595 159 c HA 1.040 5.610 4.570 -0.001 0.000 0.338 159 c C 0.871 174.883 174.090 -0.131 0.000 1.219 159 c CA -0.225 55.941 56.329 -0.271 0.000 1.811 159 c CB 1.571 43.968 42.510 -0.188 0.000 2.313 159 c HN 1.034 nan 8.230 nan 0.000 0.499 160 G N 0.502 109.264 108.800 -0.063 0.000 2.529 160 G HA2 0.716 4.675 3.960 -0.001 0.000 0.238 160 G HA3 0.716 4.675 3.960 -0.001 0.000 0.238 160 G C -0.941 174.002 174.900 0.072 0.000 1.207 160 G CA 0.418 45.530 45.100 0.021 0.000 0.928 160 G HN 0.978 nan 8.290 nan 0.000 0.495 161 T N -1.940 112.684 114.554 0.116 0.000 2.901 161 T HA 0.707 5.056 4.350 -0.001 0.000 0.293 161 T C -0.630 174.174 174.700 0.173 0.000 1.084 161 T CA -0.660 61.515 62.100 0.126 0.000 1.008 161 T CB 1.788 70.706 68.868 0.084 0.000 1.170 161 T HN 0.573 nan 8.240 nan 0.000 0.509 162 I N 2.900 123.566 120.570 0.160 0.000 2.291 162 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 162 I C 1.727 177.892 176.117 0.080 0.000 1.064 162 I CA -0.552 60.838 61.300 0.149 0.000 1.269 162 I CB 1.334 39.427 38.000 0.155 0.000 1.418 162 I HN 1.030 nan 8.210 nan 0.000 0.485 163 T N 2.218 116.808 114.554 0.060 0.000 3.051 163 T HA 0.449 4.799 4.350 -0.001 0.000 0.255 163 T C 0.552 175.252 174.700 0.001 0.000 1.085 163 T CA 0.236 62.354 62.100 0.031 0.000 1.109 163 T CB 0.397 69.285 68.868 0.033 0.000 0.921 163 T HN 0.638 nan 8.240 nan 0.000 0.488 164 A N -0.049 122.755 122.820 -0.026 0.000 2.566 164 A HA 0.709 5.028 4.320 -0.001 0.000 0.290 164 A C -1.598 175.923 177.584 -0.105 0.000 1.071 164 A CA -1.171 50.834 52.037 -0.053 0.000 0.658 164 A CB 1.175 20.144 19.000 -0.052 0.000 1.285 164 A HN 0.230 nan 8.150 nan 0.000 0.427 165 K N 0.196 120.535 120.400 -0.102 0.000 2.433 165 K HA 0.569 4.889 4.320 -0.001 0.000 0.252 165 K C -0.006 176.523 176.600 -0.118 0.000 1.015 165 K CA -0.687 55.517 56.287 -0.139 0.000 0.860 165 K CB 1.730 34.167 32.500 -0.106 0.000 1.359 165 K HN 0.903 nan 8.250 nan 0.000 0.452 166 N N 0.410 119.032 118.700 -0.130 0.000 2.735 166 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 166 N C -1.023 174.425 175.510 -0.102 0.000 1.083 166 N CA -0.191 52.798 53.050 -0.102 0.000 0.703 166 N CB -0.465 37.978 38.487 -0.073 0.000 1.005 166 N HN 0.180 nan 8.380 nan 0.000 0.550 167 V N 0.856 120.693 119.914 -0.129 0.000 2.732 167 V HA 0.265 4.384 4.120 -0.001 0.000 0.297 167 V C 1.001 177.021 176.094 -0.123 0.000 1.060 167 V CA 0.120 62.348 62.300 -0.120 0.000 1.038 167 V CB 1.688 33.430 31.823 -0.134 0.000 1.003 167 V HN 0.141 nan 8.190 nan 0.000 0.481 168 T N 3.241 117.724 114.554 -0.118 0.000 2.867 168 T HA 0.668 5.018 4.350 -0.001 0.000 0.282 168 T C -0.104 174.478 174.700 -0.197 0.000 1.000 168 T CA -0.241 61.774 62.100 -0.142 0.000 1.042 168 T CB 1.501 70.299 68.868 -0.116 0.000 0.973 168 T HN 0.946 nan 8.240 nan 0.000 0.465 169 A N 3.291 125.925 122.820 -0.309 0.000 2.409 169 A HA 0.483 4.802 4.320 -0.001 0.000 0.300 169 A C -0.033 177.175 177.584 -0.627 0.000 1.273 169 A CA -0.879 50.822 52.037 -0.560 0.000 0.774 169 A CB 0.299 18.744 19.000 -0.926 0.000 1.144 169 A HN 0.726 nan 8.150 nan 0.000 0.472 170 N N 2.906 121.393 118.700 -0.355 0.000 2.968 170 N HA 0.159 4.898 4.740 -0.001 0.000 0.271 170 N C -0.708 174.741 175.510 -0.102 0.000 1.174 170 N CA 0.358 53.288 53.050 -0.200 0.000 1.096 170 N CB 0.018 38.443 38.487 -0.103 0.000 1.403 170 N HN 0.588 nan 8.380 nan 0.000 0.522 174 E N 0.320 120.600 120.200 0.133 0.000 2.299 174 E HA 0.436 4.785 4.350 -0.001 0.000 0.193 174 E C 1.003 177.576 176.600 -0.046 0.000 0.998 174 E CA 1.221 57.652 56.400 0.051 0.000 0.851 174 E CB 0.380 30.128 29.700 0.079 0.000 0.795 174 E HN 1.177 nan 8.360 nan 0.000 0.492 175 G N -0.669 108.112 108.800 -0.031 0.000 2.368 175 G HA2 0.389 4.348 3.960 -0.001 0.000 0.302 175 G HA3 0.389 4.348 3.960 -0.001 0.000 0.302 175 G C -1.260 173.587 174.900 -0.088 0.000 1.329 175 G CA -0.658 44.396 45.100 -0.077 0.000 0.935 175 G HN 0.235 nan 8.290 nan 0.000 0.590 176 A N -1.114 121.643 122.820 -0.106 0.000 2.386 176 A HA 0.676 4.995 4.320 -0.001 0.000 0.248 176 A C 0.073 177.575 177.584 -0.138 0.000 1.082 176 A CA -0.022 51.934 52.037 -0.134 0.000 0.789 176 A CB 0.967 19.903 19.000 -0.107 0.000 1.025 176 A HN 1.728 nan 8.150 nan 0.000 0.490 177 V N 3.967 123.780 119.914 -0.168 0.000 2.445 177 V HA 0.318 4.437 4.120 -0.001 0.000 0.283 177 V C 0.097 176.128 176.094 -0.104 0.000 1.014 177 V CA -0.412 61.840 62.300 -0.079 0.000 0.852 177 V CB 0.972 32.833 31.823 0.064 0.000 1.021 177 V HN 0.998 nan 8.190 nan 0.000 0.435 178 R N 2.217 122.675 120.500 -0.070 0.000 2.674 178 R HA 0.709 5.048 4.340 -0.001 0.000 0.266 178 R C 1.130 177.395 176.300 -0.058 0.000 1.016 178 R CA -0.016 56.039 56.100 -0.075 0.000 1.062 178 R CB 1.480 31.740 30.300 -0.067 0.000 1.142 178 R HN 0.954 nan 8.270 nan 0.000 0.517 179 G N 0.661 109.417 108.800 -0.075 0.000 2.141 179 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.242 179 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.242 179 G C 0.044 174.878 174.900 -0.111 0.000 0.982 179 G CA -0.244 44.810 45.100 -0.076 0.000 0.662 179 G HN 0.320 nan 8.290 nan 0.000 0.527 180 L N 0.581 121.722 121.223 -0.138 0.000 2.466 180 L HA 0.567 4.906 4.340 -0.001 0.000 0.257 180 L C 0.827 177.480 176.870 -0.361 0.000 1.189 180 L CA -0.231 54.475 54.840 -0.222 0.000 0.813 180 L CB 0.880 42.837 42.059 -0.170 0.000 1.118 180 L HN 0.114 nan 8.230 nan 0.000 0.471 181 T N 0.943 115.086 114.554 -0.686 0.000 2.824 181 T HA 0.274 4.623 4.350 -0.001 0.000 0.280 181 T C -0.519 173.693 174.700 -0.814 0.000 0.995 181 T CA -0.468 61.123 62.100 -0.849 0.000 1.009 181 T CB 1.584 69.644 68.868 -1.346 0.000 0.955 181 T HN 0.474 nan 8.240 nan 0.000 0.452 182 Q N 1.554 121.100 119.800 -0.423 0.000 2.322 182 Q HA 0.624 4.964 4.340 -0.001 0.000 0.265 182 Q C -0.391 175.574 176.000 -0.059 0.000 0.985 182 Q CA -0.702 54.969 55.803 -0.221 0.000 0.849 182 Q CB 1.086 29.757 28.738 -0.113 0.000 1.274 182 Q HN 0.876 nan 8.270 nan 0.000 0.449 183 G N 1.897 110.743 108.800 0.076 0.000 2.644 183 G HA2 0.286 4.245 3.960 -0.001 0.000 0.307 183 G HA3 0.286 4.245 3.960 -0.001 0.000 0.307 183 G C -0.247 174.830 174.900 0.296 0.000 1.250 183 G CA -0.793 44.492 45.100 0.308 0.000 0.996 183 G HN 0.813 nan 8.290 nan 0.000 0.489 184 N N -1.004 117.846 118.700 0.249 0.000 2.234 184 N HA 0.371 5.110 4.740 -0.001 0.000 0.227 184 N C 0.590 176.181 175.510 0.136 0.000 1.151 184 N CA 0.114 53.264 53.050 0.167 0.000 0.865 184 N CB 0.657 39.206 38.487 0.103 0.000 1.066 184 N HN 0.588 nan 8.380 nan 0.000 0.515 190 M N 1.322 120.941 119.600 0.032 0.000 2.833 190 M HA 1.006 5.485 4.480 -0.001 0.000 0.270 190 M C -0.484 175.841 176.300 0.042 0.000 1.209 190 M CA 0.271 55.592 55.300 0.034 0.000 0.826 190 M CB 0.813 33.476 32.600 0.105 0.000 1.657 190 M HN 2.312 nan 8.290 nan 0.000 0.492 191 G N -0.372 108.449 108.800 0.034 0.000 2.687 191 G HA2 0.676 4.635 3.960 -0.001 0.000 0.291 191 G HA3 0.676 4.635 3.960 -0.001 0.000 0.291 191 G C -1.607 173.306 174.900 0.022 0.000 1.420 191 G CA -1.351 43.764 45.100 0.026 0.000 0.796 191 G HN 0.858 nan 8.290 nan 0.000 0.485 192 R N -0.006 120.500 120.500 0.010 0.000 2.513 192 R HA 0.330 4.669 4.340 -0.001 0.000 0.333 192 R C 1.300 177.594 176.300 -0.010 0.000 0.925 192 R CA 1.638 57.738 56.100 -0.000 0.000 1.072 192 R CB 0.012 30.306 30.300 -0.009 0.000 0.914 192 R HN 1.450 nan 8.270 nan 0.000 0.408 193 G N 2.549 111.343 108.800 -0.010 0.000 2.316 193 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.203 193 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.203 193 G C 0.518 175.399 174.900 -0.032 0.000 0.999 193 G CA -0.099 44.978 45.100 -0.038 0.000 0.649 193 G HN 0.568 nan 8.290 nan 0.000 0.489 194 D N 1.460 121.861 120.400 0.002 0.000 2.312 194 D HA 0.146 4.786 4.640 -0.001 0.000 0.211 194 D C 1.447 177.780 176.300 0.055 0.000 0.964 194 D CA 0.885 54.894 54.000 0.015 0.000 0.877 194 D CB -0.056 40.760 40.800 0.026 0.000 0.924 194 D HN 0.371 nan 8.370 nan 0.000 0.515 195 S N -0.586 115.157 115.700 0.072 0.000 2.573 195 S HA 0.244 4.713 4.470 -0.001 0.000 0.297 195 S C 1.607 176.227 174.600 0.033 0.000 1.280 195 S CA 0.818 59.077 58.200 0.097 0.000 1.061 195 S CB 0.783 64.063 63.200 0.133 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.393 111.239 108.800 0.077 0.000 2.253 196 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.251 196 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.251 196 G C 0.463 175.424 174.900 0.101 0.000 0.998 196 G CA -0.019 45.144 45.100 0.105 0.000 0.621 196 G HN 1.170 nan 8.290 nan 0.000 0.524 197 G N 0.525 109.368 108.800 0.071 0.000 2.614 197 G HA2 0.505 4.464 3.960 -0.001 0.000 0.239 197 G HA3 0.505 4.464 3.960 -0.001 0.000 0.239 197 G C 0.563 175.439 174.900 -0.041 0.000 1.240 197 G CA 0.845 45.932 45.100 -0.023 0.000 0.842 197 G HN 1.229 nan 8.290 nan 0.000 0.584 198 S N -0.388 115.156 115.700 -0.261 0.000 2.562 198 S HA 0.190 4.660 4.470 -0.001 0.000 0.281 198 S C -1.050 173.506 174.600 -0.074 0.000 1.333 198 S CA -0.005 57.966 58.200 -0.381 0.000 1.052 198 S CB 0.750 63.567 63.200 -0.637 0.000 0.884 198 S HN 0.495 nan 8.310 nan 0.000 0.506 199 W N 2.220 123.491 121.300 -0.049 0.000 2.538 199 W HA 0.745 5.404 4.660 -0.001 0.000 0.322 199 W C 0.072 176.593 176.519 0.003 0.000 1.028 199 W CA -0.476 56.764 57.345 -0.175 0.000 1.228 199 W CB 0.853 29.932 29.460 -0.636 0.000 1.356 199 W HN 0.627 nan 8.180 nan 0.000 0.452 200 I N 1.322 121.983 120.570 0.152 0.000 3.848 200 I HA 0.299 4.469 4.170 -0.001 0.000 0.280 200 I C 0.937 177.113 176.117 0.097 0.000 1.127 200 I CA -0.563 60.839 61.300 0.169 0.000 1.295 200 I CB 1.186 39.343 38.000 0.262 0.000 1.270 200 I HN 0.213 nan 8.210 nan 0.000 0.418 201 S N 0.810 116.559 115.700 0.082 0.000 2.524 201 S HA 0.509 4.979 4.470 -0.001 0.000 0.215 201 S C 0.535 175.172 174.600 0.063 0.000 0.986 201 S CA 0.109 58.363 58.200 0.091 0.000 0.911 201 S CB 0.156 63.406 63.200 0.082 0.000 0.805 201 S HN 0.655 nan 8.310 nan 0.000 0.501 208 Q N 1.366 121.177 119.800 0.018 0.000 2.349 208 Q HA 0.607 4.947 4.340 -0.001 0.000 0.254 208 Q C 0.375 176.354 176.000 -0.034 0.000 0.980 208 Q CA -0.222 55.571 55.803 -0.016 0.000 0.924 208 Q CB 1.604 30.342 28.738 0.001 0.000 1.209 208 Q HN 0.423 nan 8.270 nan 0.000 0.445 209 A N 3.338 126.064 122.820 -0.156 0.000 2.524 209 A HA 0.064 4.383 4.320 -0.001 0.000 0.250 209 A C 0.834 178.316 177.584 -0.170 0.000 1.078 209 A CA 0.041 51.877 52.037 -0.334 0.000 0.761 209 A CB 0.336 18.711 19.000 -1.042 0.000 1.012 209 A HN 0.602 nan 8.150 nan 0.000 0.500 210 Q N 1.550 121.338 119.800 -0.020 0.000 2.390 210 Q HA 0.302 4.641 4.340 -0.001 0.000 0.216 210 Q C 0.962 176.997 176.000 0.059 0.000 0.916 210 Q CA 1.248 57.047 55.803 -0.007 0.000 0.911 210 Q CB 0.616 29.266 28.738 -0.147 0.000 1.035 210 Q HN 1.120 nan 8.270 nan 0.000 0.541 211 G N -0.098 108.769 108.800 0.111 0.000 2.323 211 G HA2 0.370 4.329 3.960 -0.001 0.000 0.291 211 G HA3 0.370 4.329 3.960 -0.001 0.000 0.291 211 G C -1.636 173.490 174.900 0.377 0.000 1.278 211 G CA -0.180 45.090 45.100 0.284 0.000 0.860 211 G HN 0.148 nan 8.290 nan 0.000 0.504 212 V N -2.687 117.436 119.914 0.347 0.000 2.680 212 V HA 0.833 4.952 4.120 -0.001 0.000 0.309 212 V C 0.316 176.612 176.094 0.338 0.000 1.052 212 V CA -0.967 61.531 62.300 0.329 0.000 0.908 212 V CB 1.652 33.638 31.823 0.270 0.000 1.001 212 V HN 1.140 nan 8.190 nan 0.000 0.431 213 M N 3.755 123.615 119.600 0.433 0.000 2.390 213 M HA 0.213 4.693 4.480 -0.001 0.000 0.353 213 M C 1.088 177.583 176.300 0.325 0.000 1.623 213 M CA 1.242 56.826 55.300 0.473 0.000 1.065 213 M CB 0.730 33.602 32.600 0.452 0.000 2.025 213 M HN 1.084 nan 8.290 nan 0.000 0.461 214 S N 2.774 118.662 115.700 0.313 0.000 2.527 214 S HA 0.630 5.099 4.470 -0.001 0.000 0.225 214 S C 0.522 175.291 174.600 0.282 0.000 1.046 214 S CA 0.466 58.866 58.200 0.333 0.000 0.929 214 S CB 0.043 63.448 63.200 0.341 0.000 0.851 214 S HN 0.948 nan 8.310 nan 0.000 0.565 215 G N -1.556 107.418 108.800 0.291 0.000 2.488 215 G HA2 0.552 4.511 3.960 -0.001 0.000 0.301 215 G HA3 0.552 4.511 3.960 -0.001 0.000 0.301 215 G C -0.686 174.357 174.900 0.239 0.000 1.339 215 G CA -0.046 45.191 45.100 0.228 0.000 0.803 215 G HN 0.916 nan 8.290 nan 0.000 0.482 216 G N -0.921 107.998 108.800 0.199 0.000 2.523 216 G HA2 0.501 4.461 3.960 -0.001 0.000 0.291 216 G HA3 0.501 4.461 3.960 -0.001 0.000 0.291 216 G C -1.026 173.949 174.900 0.124 0.000 1.450 216 G CA -0.331 44.867 45.100 0.163 0.000 0.790 216 G HN 1.260 nan 8.290 nan 0.000 0.496 217 N N 0.582 119.341 118.700 0.098 0.000 2.819 217 N HA 0.186 4.925 4.740 -0.001 0.000 0.284 217 N C 0.703 176.251 175.510 0.062 0.000 1.196 217 N CA 0.115 53.209 53.050 0.073 0.000 1.114 217 N CB 0.413 38.934 38.487 0.056 0.000 1.437 217 N HN 0.856 nan 8.380 nan 0.000 0.518 218 V N 0.311 120.261 119.914 0.060 0.000 3.237 218 V HA 0.078 4.198 4.120 -0.001 0.000 0.305 218 V C 1.286 177.401 176.094 0.034 0.000 1.096 218 V CA -0.745 61.582 62.300 0.045 0.000 1.130 218 V CB -0.174 31.671 31.823 0.036 0.000 1.048 218 V HN 0.633 nan 8.190 nan 0.000 0.484 219 N N 1.013 119.723 118.700 0.017 0.000 2.122 219 N HA -0.113 4.627 4.740 -0.001 0.000 0.223 219 N C 0.954 176.481 175.510 0.028 0.000 1.210 219 N CA 1.296 54.361 53.050 0.023 0.000 0.915 219 N CB -1.065 37.430 38.487 0.014 0.000 0.935 219 N HN 1.178 nan 8.380 nan 0.000 0.375 220 c N -4.522 114.088 118.600 0.017 0.000 5.851 220 c HA -0.045 4.524 4.570 -0.001 0.000 0.284 220 c C 1.670 175.765 174.090 0.008 0.000 2.047 220 c CA 0.394 56.728 56.329 0.008 0.000 1.805 220 c CB -2.295 40.214 42.510 -0.001 0.000 2.836 220 c HN 0.986 nan 8.230 nan 0.000 0.468 221 G N 0.673 109.480 108.800 0.011 0.000 3.279 221 G HA2 0.347 4.306 3.960 -0.001 0.000 0.230 221 G HA3 0.347 4.306 3.960 -0.001 0.000 0.230 221 G C 1.033 175.940 174.900 0.012 0.000 1.230 221 G CA 1.528 46.634 45.100 0.010 0.000 0.891 221 G HN 1.885 nan 8.290 nan 0.000 0.518 222 S N -0.923 114.794 115.700 0.029 0.000 2.554 222 S HA -0.450 4.019 4.470 -0.001 0.000 0.279 222 S C 1.463 176.080 174.600 0.027 0.000 1.356 222 S CA 2.374 60.590 58.200 0.027 0.000 1.417 222 S CB -1.085 62.128 63.200 0.021 0.000 1.830 222 S HN 0.595 nan 8.310 nan 0.000 0.770 223 Q N 0.296 120.113 119.800 0.029 0.000 2.281 223 Q HA 0.270 4.609 4.340 -0.001 0.000 0.215 223 Q C 0.341 176.364 176.000 0.037 0.000 0.867 223 Q CA -0.205 55.615 55.803 0.028 0.000 0.940 223 Q CB 0.426 29.179 28.738 0.025 0.000 1.111 223 Q HN 0.612 nan 8.270 nan 0.000 0.513 224 R N 1.011 121.540 120.500 0.047 0.000 2.298 224 R HA 0.252 4.592 4.340 -0.001 0.000 0.310 224 R C -0.283 176.062 176.300 0.075 0.000 1.068 224 R CA 0.013 56.152 56.100 0.065 0.000 0.957 224 R CB 1.071 31.418 30.300 0.077 0.000 1.003 224 R HN -0.140 nan 8.270 nan 0.000 0.454 225 S N 1.994 117.740 115.700 0.078 0.000 2.532 225 S HA 0.244 4.714 4.470 -0.001 0.000 0.256 225 S C -0.863 173.804 174.600 0.111 0.000 1.298 225 S CA -0.578 57.666 58.200 0.073 0.000 1.166 225 S CB 0.577 63.803 63.200 0.044 0.000 1.022 225 S HN 0.517 nan 8.310 nan 0.000 0.480 226 S N 5.073 120.871 115.700 0.164 0.000 2.437 226 S HA 0.603 5.072 4.470 -0.001 0.000 0.305 226 S C -0.602 174.086 174.600 0.147 0.000 1.109 226 S CA -0.638 57.720 58.200 0.262 0.000 1.099 226 S CB 0.758 64.238 63.200 0.466 0.000 1.004 226 S HN 0.709 nan 8.310 nan 0.000 0.475 227 L N 4.444 125.733 121.223 0.109 0.000 2.341 227 L HA 0.715 5.054 4.340 -0.001 0.000 0.278 227 L C -0.746 176.075 176.870 -0.082 0.000 1.005 227 L CA -0.929 53.868 54.840 -0.071 0.000 0.818 227 L CB 1.021 43.077 42.059 -0.004 0.000 1.259 227 L HN 0.673 nan 8.230 nan 0.000 0.418 228 F N -0.371 119.314 119.950 -0.443 0.000 2.563 228 F HA 0.704 5.231 4.527 -0.001 0.000 0.316 228 F C -0.245 175.441 175.800 -0.191 0.000 1.076 228 F CA -1.265 56.471 58.000 -0.440 0.000 0.921 228 F CB 1.362 39.700 39.000 -1.104 0.000 1.209 228 F HN 0.401 nan 8.300 nan 0.000 0.462 229 E N 2.679 123.000 120.200 0.202 0.000 2.223 229 E HA 0.278 4.627 4.350 -0.001 0.000 0.282 229 E C -0.504 176.267 176.600 0.286 0.000 1.046 229 E CA -0.312 56.192 56.400 0.173 0.000 0.857 229 E CB 0.609 30.437 29.700 0.213 0.000 1.055 229 E HN 0.654 nan 8.360 nan 0.000 0.409 230 R N 3.620 124.228 120.500 0.180 0.000 2.583 230 R HA -0.030 4.310 4.340 -0.001 0.000 0.274 230 R C 0.983 177.403 176.300 0.200 0.000 0.998 230 R CA -0.205 56.033 56.100 0.229 0.000 1.081 230 R CB 0.317 30.677 30.300 0.099 0.000 0.940 230 R HN 0.650 nan 8.270 nan 0.000 0.413 231 L N 3.574 124.915 121.223 0.196 0.000 2.072 231 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 231 L C 1.873 178.789 176.870 0.077 0.000 1.079 231 L CA 1.778 56.703 54.840 0.142 0.000 0.752 231 L CB -0.291 41.809 42.059 0.067 0.000 0.906 231 L HN 0.612 nan 8.230 nan 0.000 0.436 232 Q N 0.114 119.943 119.800 0.047 0.000 2.112 232 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 232 Q C -0.610 175.393 176.000 0.004 0.000 0.987 232 Q CA 2.482 58.293 55.803 0.014 0.000 0.858 232 Q CB -1.256 27.486 28.738 0.007 0.000 0.905 232 Q HN 0.504 nan 8.270 nan 0.000 0.420 233 P HA -0.110 nan 4.420 nan 0.000 0.225 233 P C 0.960 178.236 177.300 -0.039 0.000 1.156 233 P CA 1.135 64.224 63.100 -0.018 0.000 0.787 233 P CB -0.003 31.694 31.700 -0.005 0.000 0.802 234 I N -0.584 120.002 120.570 0.026 0.000 2.233 234 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 234 I C 2.642 178.779 176.117 0.032 0.000 1.093 234 I CA 1.062 62.404 61.300 0.070 0.000 1.380 234 I CB -0.743 37.378 38.000 0.202 0.000 1.067 234 I HN -0.155 nan 8.210 nan 0.000 0.413 235 L N 0.738 121.972 121.223 0.019 0.000 2.012 235 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 235 L C 2.889 179.720 176.870 -0.066 0.000 1.073 235 L CA 1.995 56.822 54.840 -0.021 0.000 0.748 235 L CB -0.791 41.252 42.059 -0.027 0.000 0.891 235 L HN 0.378 nan 8.230 nan 0.000 0.431 236 S N -1.068 114.588 115.700 -0.073 0.000 2.387 236 S HA -0.256 4.213 4.470 -0.001 0.000 0.226 236 S C 1.935 176.454 174.600 -0.135 0.000 1.026 236 S CA 1.008 59.156 58.200 -0.087 0.000 0.972 236 S CB -0.395 62.765 63.200 -0.067 0.000 0.814 236 S HN 0.446 nan 8.310 nan 0.000 0.477 237 Q N -0.294 119.368 119.800 -0.230 0.000 2.124 237 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 237 Q C 0.700 176.448 176.000 -0.420 0.000 0.977 237 Q CA 1.312 56.882 55.803 -0.388 0.000 0.850 237 Q CB -0.086 28.281 28.738 -0.618 0.000 0.901 237 Q HN 0.779 nan 8.270 nan 0.000 0.429 238 Y N -1.233 119.024 120.300 -0.071 0.000 2.507 238 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 238 Y C 1.050 176.803 175.900 -0.245 0.000 1.171 238 Y CA 0.060 58.066 58.100 -0.157 0.000 1.238 238 Y CB 0.684 38.953 38.460 -0.318 0.000 1.148 238 Y HN 0.177 nan 8.280 nan 0.000 0.525 239 G N 1.330 110.085 108.800 -0.075 0.000 2.295 239 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.287 239 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.287 239 G C -0.223 174.586 174.900 -0.152 0.000 1.055 239 G CA 0.117 45.160 45.100 -0.094 0.000 0.922 239 G HN 0.311 nan 8.290 nan 0.000 0.503 240 L N -0.085 121.035 121.223 -0.172 0.000 2.343 240 L HA 0.677 5.016 4.340 -0.001 0.000 0.275 240 L C 0.539 177.342 176.870 -0.111 0.000 1.056 240 L CA -0.730 53.991 54.840 -0.199 0.000 0.804 240 L CB 1.918 43.836 42.059 -0.235 0.000 1.203 240 L HN 0.123 nan 8.230 nan 0.000 0.440 241 S N 2.260 117.903 115.700 -0.094 0.000 2.478 241 S HA 0.454 4.923 4.470 -0.001 0.000 0.312 241 S C -0.555 174.023 174.600 -0.036 0.000 1.094 241 S CA -0.538 57.629 58.200 -0.057 0.000 1.081 241 S CB 1.603 64.776 63.200 -0.045 0.000 1.007 241 S HN 0.320 nan 8.310 nan 0.000 0.475 242 L N 4.670 125.872 121.223 -0.036 0.000 2.410 242 L HA 0.317 4.657 4.340 -0.001 0.000 0.273 242 L C -0.513 176.352 176.870 -0.008 0.000 1.152 242 L CA 0.188 55.012 54.840 -0.027 0.000 0.855 242 L CB 0.581 42.591 42.059 -0.083 0.000 1.129 242 L HN 0.435 nan 8.230 nan 0.000 0.463 243 V N 4.950 124.879 119.914 0.026 0.000 2.470 243 V HA 0.356 4.475 4.120 -0.001 0.000 0.276 243 V C 0.578 176.687 176.094 0.025 0.000 1.040 243 V CA 0.046 62.364 62.300 0.030 0.000 1.008 243 V CB 0.538 32.393 31.823 0.054 0.000 0.990 243 V HN 0.977 nan 8.190 nan 0.000 0.477 244 T N 2.313 116.873 114.554 0.010 0.000 2.930 244 T HA 0.903 5.253 4.350 -0.001 0.000 0.290 244 T C -0.053 174.652 174.700 0.009 0.000 1.052 244 T CA -0.242 61.862 62.100 0.006 0.000 1.017 244 T CB 2.237 71.099 68.868 -0.010 0.000 1.137 244 T HN 0.852 nan 8.240 nan 0.000 0.511 245 G N 0.000 108.805 108.800 0.009 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.104 45.100 0.007 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925