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 2vac_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXGIH ATEELKEFFA KARAGSVRLI KVVIEDEQLV LGASQEPVGR DATA SEQUENCE WDQDYDRAVL PLLDAQQPCY LLYRLDSQNA QGFEWLFLAW SPDNSPVRLK DATA SEQUENCE MLYAATRATV KKEFGGGHIK DELFGTVKDD LSFAGYQKH 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 4.470 4.470 -0.000 0.000 0.327 -1 S C 0.000 174.661 174.600 0.102 0.000 1.055 -1 S CA 0.000 58.307 58.200 0.178 0.000 1.107 -1 S CB 0.000 63.291 63.200 0.152 0.000 0.593 7 I N 2.198 122.594 120.570 -0.290 0.000 2.618 7 I HA 0.217 4.387 4.170 -0.001 0.000 0.284 7 I C 0.227 176.183 176.117 -0.269 0.000 1.146 7 I CA -0.152 60.983 61.300 -0.274 0.000 1.425 7 I CB 0.168 38.088 38.000 -0.134 0.000 1.383 7 I HN 0.380 8.590 8.210 -0.000 0.000 0.562 8 H N 4.028 123.094 119.070 -0.007 0.000 2.573 8 H HA 0.570 5.125 4.556 -0.001 0.000 0.351 8 H C -0.079 175.245 175.328 -0.006 0.000 1.163 8 H CA -0.947 55.099 56.048 -0.004 0.000 1.205 8 H CB 1.626 31.384 29.762 -0.006 0.000 1.605 8 H HN 0.653 8.933 8.280 -0.000 0.000 0.525 9 A N 1.865 124.766 122.820 0.136 0.000 2.450 9 A HA 0.278 4.597 4.320 -0.001 0.000 0.255 9 A C 0.877 178.471 177.584 0.017 0.000 1.096 9 A CA -0.257 51.806 52.037 0.042 0.000 0.778 9 A CB -0.350 18.661 19.000 0.018 0.000 1.031 9 A HN 0.770 8.920 8.150 -0.000 0.000 0.494 10 T N 0.492 115.033 114.554 -0.021 0.000 2.855 10 T HA 0.131 4.481 4.350 -0.001 0.000 0.314 10 T C 0.741 175.406 174.700 -0.058 0.000 1.077 10 T CA 0.058 62.141 62.100 -0.029 0.000 1.095 10 T CB 0.513 69.359 68.868 -0.036 0.000 0.987 10 T HN 0.624 8.864 8.240 -0.000 0.000 0.546 11 E N 1.255 121.430 120.200 -0.042 0.000 2.153 11 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 11 E C 2.001 178.571 176.600 -0.049 0.000 0.988 11 E CA 1.234 57.608 56.400 -0.043 0.000 0.811 11 E CB -0.251 29.431 29.700 -0.029 0.000 0.746 11 E HN 0.801 9.161 8.360 -0.000 0.000 0.466 12 E N 0.863 121.035 120.200 -0.047 0.000 2.077 12 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 12 E C 1.985 178.546 176.600 -0.066 0.000 0.989 12 E CA 0.453 56.830 56.400 -0.038 0.000 0.800 12 E CB -0.289 29.391 29.700 -0.034 0.000 0.746 12 E HN 0.077 8.437 8.360 -0.000 0.000 0.452 13 L N 1.309 122.441 121.223 -0.153 0.000 2.017 13 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 13 L C 1.622 178.161 176.870 -0.551 0.000 1.073 13 L CA 1.900 56.539 54.840 -0.335 0.000 0.745 13 L CB -0.280 41.546 42.059 -0.389 0.000 0.894 13 L HN -0.049 8.181 8.230 -0.000 0.000 0.432 14 K N -0.659 119.521 120.400 -0.366 0.000 2.063 14 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 14 K C 2.083 178.655 176.600 -0.047 0.000 1.048 14 K CA 1.682 57.856 56.287 -0.188 0.000 0.928 14 K CB -0.196 32.273 32.500 -0.052 0.000 0.713 14 K HN 0.261 8.511 8.250 -0.000 0.000 0.442 15 E N 0.600 120.781 120.200 -0.031 0.000 2.077 15 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 15 E C 1.637 178.267 176.600 0.051 0.000 0.989 15 E CA 1.102 57.511 56.400 0.016 0.000 0.800 15 E CB -0.230 29.484 29.700 0.023 0.000 0.746 15 E HN 0.240 8.600 8.360 -0.000 0.000 0.452 16 F N -0.175 119.734 119.950 -0.068 0.000 2.134 16 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 16 F C 1.683 177.560 175.800 0.129 0.000 1.097 16 F CA 1.107 59.105 58.000 -0.005 0.000 1.264 16 F CB -0.292 38.680 39.000 -0.047 0.000 1.001 16 F HN 0.032 8.332 8.300 -0.000 0.000 0.479 17 F N 0.769 120.757 119.950 0.063 0.000 2.063 17 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 17 F C 2.706 178.395 175.800 -0.185 0.000 1.109 17 F CA 1.094 59.088 58.000 -0.010 0.000 1.212 17 F CB -1.819 37.216 39.000 0.058 0.000 0.973 17 F HN 0.072 8.372 8.300 -0.000 0.000 0.480 18 A N -0.453 122.388 122.820 0.036 0.000 1.908 18 A HA -0.255 4.065 4.320 -0.001 0.000 0.218 18 A C 2.349 179.876 177.584 -0.094 0.000 1.181 18 A CA 1.980 53.978 52.037 -0.064 0.000 0.627 18 A CB -0.832 18.146 19.000 -0.038 0.000 0.818 18 A HN 0.395 8.545 8.150 -0.000 0.000 0.445 19 K N -0.279 120.030 120.400 -0.153 0.000 2.026 19 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 19 K C 2.159 178.629 176.600 -0.217 0.000 1.048 19 K CA 1.314 57.480 56.287 -0.202 0.000 0.929 19 K CB -0.376 31.945 32.500 -0.297 0.000 0.713 19 K HN 0.342 8.592 8.250 -0.000 0.000 0.439 20 A N 1.590 124.206 122.820 -0.340 0.000 1.908 20 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 20 A C 2.055 179.758 177.584 0.197 0.000 1.181 20 A CA 1.451 53.416 52.037 -0.120 0.000 0.627 20 A CB -0.468 18.462 19.000 -0.117 0.000 0.818 20 A HN 0.356 8.506 8.150 -0.000 0.000 0.445 21 R N -0.683 119.893 120.500 0.126 0.000 2.235 21 R HA 0.033 4.373 4.340 -0.001 0.000 0.213 21 R C 2.233 178.673 176.300 0.233 0.000 1.059 21 R CA 0.816 57.056 56.100 0.233 0.000 0.997 21 R CB -0.319 29.918 30.300 -0.105 0.000 0.884 21 R HN 0.524 8.794 8.270 -0.000 0.000 0.462 22 A N 0.864 123.754 122.820 0.117 0.000 2.014 22 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 22 A C 1.018 178.714 177.584 0.188 0.000 1.163 22 A CA 1.282 53.385 52.037 0.110 0.000 0.652 22 A CB 0.028 19.048 19.000 0.034 0.000 0.808 22 A HN 0.449 8.599 8.150 -0.000 0.000 0.449 23 G N -3.543 105.347 108.800 0.151 0.000 2.353 23 G HA2 0.382 4.341 3.960 -0.001 0.000 0.424 23 G HA3 0.382 4.341 3.960 -0.001 0.000 0.424 23 G C 0.244 175.133 174.900 -0.019 0.000 1.320 23 G CA -0.039 45.101 45.100 0.067 0.000 0.995 23 G HN 1.248 9.538 8.290 -0.000 0.000 0.580 24 S N -2.911 112.750 115.700 -0.065 0.000 3.261 24 S HA -0.203 4.267 4.470 -0.001 0.000 0.287 24 S C 0.163 174.745 174.600 -0.031 0.000 1.281 24 S CA 1.320 59.495 58.200 -0.042 0.000 1.053 24 S CB -1.729 61.470 63.200 -0.001 0.000 1.251 24 S HN 1.893 10.203 8.310 -0.000 0.000 0.659 25 V N 0.999 120.881 119.914 -0.054 0.000 2.525 25 V HA 0.539 4.658 4.120 -0.001 0.000 0.299 25 V C 0.745 176.795 176.094 -0.074 0.000 1.034 25 V CA -0.646 61.676 62.300 0.035 0.000 0.863 25 V CB 1.895 33.819 31.823 0.167 0.000 0.999 25 V HN 0.215 8.405 8.190 -0.000 0.000 0.423 26 R N 4.025 124.459 120.500 -0.111 0.000 2.112 26 R HA 0.342 4.682 4.340 -0.001 0.000 0.216 26 R C 0.091 176.240 176.300 -0.252 0.000 1.080 26 R CA 1.134 57.050 56.100 -0.306 0.000 0.996 26 R CB 0.134 30.285 30.300 -0.248 0.000 0.902 26 R HN 0.619 8.889 8.270 -0.000 0.000 0.449 27 L N 0.650 121.892 121.223 0.030 0.000 2.455 27 L HA 0.562 4.902 4.340 -0.001 0.000 0.264 27 L C -1.594 175.419 176.870 0.239 0.000 0.968 27 L CA -0.803 54.123 54.840 0.143 0.000 0.827 27 L CB 1.948 44.081 42.059 0.124 0.000 1.317 27 L HN -0.004 8.226 8.230 -0.000 0.000 0.407 28 I N 4.326 125.047 120.570 0.252 0.000 2.436 28 I HA 0.422 4.592 4.170 -0.001 0.000 0.289 28 I C -0.725 175.502 176.117 0.183 0.000 1.010 28 I CA -0.651 60.798 61.300 0.250 0.000 1.098 28 I CB 1.878 40.047 38.000 0.282 0.000 1.266 28 I HN 0.518 8.728 8.210 -0.000 0.000 0.434 29 K N 6.320 126.805 120.400 0.143 0.000 2.265 29 K HA 0.628 4.947 4.320 -0.001 0.000 0.267 29 K C -1.399 175.304 176.600 0.172 0.000 0.994 29 K CA -0.455 55.915 56.287 0.138 0.000 0.860 29 K CB 1.524 34.068 32.500 0.073 0.000 1.099 29 K HN 0.450 8.700 8.250 -0.000 0.000 0.448 30 V N 5.350 125.432 119.914 0.281 0.000 2.435 30 V HA 0.444 4.564 4.120 -0.001 0.000 0.290 30 V C -0.157 176.179 176.094 0.404 0.000 1.030 30 V CA -0.728 61.781 62.300 0.348 0.000 0.881 30 V CB 1.279 33.386 31.823 0.473 0.000 0.983 30 V HN 0.668 8.858 8.190 -0.000 0.000 0.445 31 V N 2.680 122.778 119.914 0.306 0.000 3.160 31 V HA 0.695 4.815 4.120 -0.001 0.000 0.310 31 V C -0.747 175.478 176.094 0.219 0.000 1.181 31 V CA -1.011 61.485 62.300 0.327 0.000 1.047 31 V CB 2.341 34.296 31.823 0.221 0.000 1.068 31 V HN 0.630 8.820 8.190 -0.000 0.000 0.441 32 I N 1.849 122.511 120.570 0.154 0.000 2.321 32 I HA 0.605 4.775 4.170 -0.001 0.000 0.291 32 I C -0.185 175.956 176.117 0.041 0.000 0.998 32 I CA 0.001 61.291 61.300 -0.016 0.000 1.227 32 I CB 1.446 39.272 38.000 -0.290 0.000 1.368 32 I HN 0.905 9.115 8.210 -0.000 0.000 0.466 33 E N 6.434 126.649 120.200 0.024 0.000 2.246 33 E HA 0.183 4.532 4.350 -0.001 0.000 0.266 33 E C -1.114 175.491 176.600 0.008 0.000 0.880 33 E CA -0.558 55.857 56.400 0.025 0.000 0.762 33 E CB 1.060 30.776 29.700 0.027 0.000 1.180 33 E HN 0.545 8.905 8.360 -0.000 0.000 0.416 34 D N 4.718 125.122 120.400 0.007 0.000 2.697 34 D HA -0.213 4.427 4.640 -0.001 0.000 0.235 34 D C -0.617 175.678 176.300 -0.009 0.000 1.167 34 D CA 1.701 55.702 54.000 0.001 0.000 0.656 34 D CB -0.813 39.989 40.800 0.003 0.000 1.025 34 D HN 0.870 9.240 8.370 -0.000 0.000 0.419 35 E N -1.821 118.366 120.200 -0.021 0.000 2.586 35 E HA -0.290 4.060 4.350 -0.001 0.000 0.259 35 E C 0.014 176.590 176.600 -0.040 0.000 1.107 35 E CA 0.855 57.231 56.400 -0.040 0.000 0.754 35 E CB -0.914 28.764 29.700 -0.038 0.000 1.335 35 E HN 0.614 8.974 8.360 -0.000 0.000 0.411 36 Q N -0.262 119.523 119.800 -0.024 0.000 2.389 36 Q HA 0.568 4.907 4.340 -0.001 0.000 0.277 36 Q C -0.569 175.432 176.000 0.001 0.000 1.082 36 Q CA -0.921 54.879 55.803 -0.006 0.000 0.810 36 Q CB 1.976 30.719 28.738 0.009 0.000 1.374 36 Q HN 0.086 8.356 8.270 -0.000 0.000 0.422 37 L N 2.345 123.579 121.223 0.018 0.000 2.313 37 L HA 0.465 4.805 4.340 -0.001 0.000 0.282 37 L C -0.063 176.817 176.870 0.017 0.000 1.092 37 L CA -0.482 54.386 54.840 0.047 0.000 0.831 37 L CB 0.648 42.752 42.059 0.075 0.000 1.159 37 L HN 0.421 8.651 8.230 -0.000 0.000 0.442 38 V N 1.665 121.597 119.914 0.030 0.000 3.160 38 V HA 0.530 4.650 4.120 -0.001 0.000 0.310 38 V C -0.689 175.397 176.094 -0.013 0.000 1.181 38 V CA -1.240 61.050 62.300 -0.018 0.000 1.047 38 V CB 2.095 33.909 31.823 -0.015 0.000 1.068 38 V HN 0.483 8.673 8.190 -0.000 0.000 0.441 39 L N 2.597 123.768 121.223 -0.086 0.000 2.369 39 L HA 0.661 5.001 4.340 -0.001 0.000 0.279 39 L C 1.181 178.003 176.870 -0.080 0.000 1.108 39 L CA 1.324 56.089 54.840 -0.125 0.000 0.852 39 L CB 0.711 42.575 42.059 -0.325 0.000 1.169 39 L HN 0.959 9.189 8.230 -0.000 0.000 0.452 40 G N 3.812 112.601 108.800 -0.018 0.000 2.426 40 G HA2 0.424 4.384 3.960 -0.001 0.000 0.214 40 G HA3 0.424 4.384 3.960 -0.001 0.000 0.214 40 G C 0.271 175.151 174.900 -0.033 0.000 1.156 40 G CA 0.657 45.754 45.100 -0.005 0.000 0.802 40 G HN 0.940 9.230 8.290 -0.000 0.000 0.534 41 A N -1.053 121.741 122.820 -0.043 0.000 2.608 41 A HA 0.703 5.023 4.320 -0.001 0.000 0.292 41 A C -0.678 176.884 177.584 -0.037 0.000 1.066 41 A CA 0.267 52.279 52.037 -0.042 0.000 0.676 41 A CB 0.995 19.990 19.000 -0.009 0.000 1.277 41 A HN 1.257 9.407 8.150 -0.000 0.000 0.413 42 S N 0.140 115.832 115.700 -0.013 0.000 2.570 42 S HA 0.836 5.305 4.470 -0.001 0.000 0.270 42 S C -1.284 173.371 174.600 0.091 0.000 1.149 42 S CA -0.634 57.617 58.200 0.085 0.000 0.837 42 S CB 1.774 65.049 63.200 0.125 0.000 1.124 42 S HN 0.874 9.184 8.310 -0.000 0.000 0.465 43 Q N 0.637 120.507 119.800 0.117 0.000 2.345 43 Q HA 0.380 4.720 4.340 -0.001 0.000 0.275 43 Q C -1.233 174.804 176.000 0.062 0.000 1.063 43 Q CA -0.747 55.099 55.803 0.072 0.000 0.819 43 Q CB 2.677 31.443 28.738 0.046 0.000 1.356 43 Q HN 0.894 9.164 8.270 -0.000 0.000 0.418 44 E N 1.652 121.874 120.200 0.038 0.000 2.349 44 E HA 0.428 4.777 4.350 -0.001 0.000 0.262 44 E C -2.322 174.259 176.600 -0.032 0.000 1.088 44 E CA -1.842 54.561 56.400 0.006 0.000 0.899 44 E CB 0.423 30.130 29.700 0.011 0.000 1.044 44 E HN 0.119 8.479 8.360 -0.000 0.000 0.420 45 P HA -0.048 4.372 4.420 -0.000 0.000 0.269 45 P C -0.239 177.037 177.300 -0.040 0.000 1.215 45 P CA -0.251 62.802 63.100 -0.079 0.000 0.780 45 P CB 1.053 32.682 31.700 -0.118 0.000 0.898 46 V N 0.869 120.765 119.914 -0.029 0.000 2.950 46 V HA 0.335 4.454 4.120 -0.001 0.000 0.231 46 V C 1.147 177.228 176.094 -0.021 0.000 1.205 46 V CA 1.532 63.819 62.300 -0.020 0.000 1.239 46 V CB -0.416 31.398 31.823 -0.016 0.000 1.050 46 V HN 0.726 8.916 8.190 -0.000 0.000 0.498 47 G N -0.255 108.530 108.800 -0.025 0.000 3.211 47 G HA2 0.435 4.394 3.960 -0.001 0.000 0.167 47 G HA3 0.435 4.394 3.960 -0.001 0.000 0.167 47 G C -0.527 174.362 174.900 -0.018 0.000 1.212 47 G CA -0.825 44.258 45.100 -0.028 0.000 0.928 47 G HN 0.187 8.477 8.290 -0.000 0.000 0.607 48 R N 0.213 120.692 120.500 -0.035 0.000 2.707 48 R HA 0.079 4.418 4.340 -0.001 0.000 0.270 48 R C 1.709 178.003 176.300 -0.010 0.000 1.083 48 R CA -0.077 56.017 56.100 -0.011 0.000 1.182 48 R CB 0.733 30.986 30.300 -0.079 0.000 1.084 48 R HN 0.772 9.042 8.270 -0.000 0.000 0.528 49 W N 2.906 124.238 121.300 0.053 0.000 2.321 49 W HA -0.246 4.414 4.660 -0.001 0.000 0.306 49 W C 0.769 177.442 176.519 0.257 0.000 1.217 49 W CA 1.863 59.301 57.345 0.155 0.000 1.257 49 W CB -0.736 28.828 29.460 0.173 0.000 1.145 49 W HN 0.662 8.842 8.180 -0.000 0.000 0.509 50 D N 0.535 120.201 120.400 -1.224 0.000 2.149 50 D HA -0.226 4.414 4.640 -0.001 0.000 0.201 50 D C 1.932 177.782 176.300 -0.751 0.000 0.972 50 D CA 1.530 54.754 54.000 -1.292 0.000 0.835 50 D CB -1.032 38.875 40.800 -1.488 0.000 0.966 50 D HN 0.379 8.749 8.370 -0.000 0.000 0.476 51 Q N 0.121 119.644 119.800 -0.462 0.000 2.119 51 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 51 Q C 1.296 177.202 176.000 -0.156 0.000 0.972 51 Q CA 1.337 56.967 55.803 -0.289 0.000 0.847 51 Q CB 0.027 28.652 28.738 -0.188 0.000 0.903 51 Q HN 0.274 8.544 8.270 -0.000 0.000 0.433 52 D N -0.425 119.949 120.400 -0.045 0.000 2.312 52 D HA -0.107 4.533 4.640 -0.001 0.000 0.211 52 D C 1.256 177.639 176.300 0.139 0.000 0.964 52 D CA 0.506 54.545 54.000 0.066 0.000 0.877 52 D CB -0.116 40.760 40.800 0.126 0.000 0.924 52 D HN 0.274 8.644 8.370 -0.000 0.000 0.515 53 Y N 1.641 121.921 120.300 -0.032 0.000 2.036 53 Y HA -0.250 4.300 4.550 -0.000 0.000 0.273 53 Y C 1.900 177.722 175.900 -0.130 0.000 1.135 53 Y CA 1.698 59.723 58.100 -0.126 0.000 1.106 53 Y CB 0.121 38.476 38.460 -0.175 0.000 0.976 53 Y HN -0.167 8.113 8.280 -0.000 0.000 0.483 54 D N -0.341 120.194 120.400 0.225 0.000 2.117 54 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 54 D C 2.244 178.556 176.300 0.020 0.000 0.987 54 D CA 1.702 55.788 54.000 0.144 0.000 0.829 54 D CB -0.355 40.498 40.800 0.088 0.000 0.961 54 D HN 0.552 8.922 8.370 -0.000 0.000 0.460 55 R N 0.699 121.201 120.500 0.003 0.000 2.148 55 R HA 0.098 4.438 4.340 -0.001 0.000 0.227 55 R C 1.960 178.252 176.300 -0.014 0.000 1.103 55 R CA 1.320 57.412 56.100 -0.013 0.000 0.983 55 R CB -0.218 30.072 30.300 -0.017 0.000 0.874 55 R HN 0.056 8.326 8.270 -0.000 0.000 0.451 56 A N 1.315 124.135 122.820 -0.001 0.000 1.855 56 A HA 0.058 4.377 4.320 -0.001 0.000 0.213 56 A C 2.306 179.858 177.584 -0.054 0.000 1.195 56 A CA 1.028 53.072 52.037 0.012 0.000 0.610 56 A CB -0.339 18.738 19.000 0.129 0.000 0.837 56 A HN 0.132 8.282 8.150 -0.000 0.000 0.444 57 V N 0.274 120.099 119.914 -0.148 0.000 2.302 57 V HA -0.169 3.951 4.120 -0.001 0.000 0.243 57 V C 2.577 178.552 176.094 -0.199 0.000 1.036 57 V CA 1.722 63.888 62.300 -0.222 0.000 1.020 57 V CB -0.858 30.716 31.823 -0.416 0.000 0.657 57 V HN 0.521 8.711 8.190 -0.000 0.000 0.453 58 L N 0.006 121.139 121.223 -0.150 0.000 2.046 58 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 58 L C 0.018 176.780 176.870 -0.180 0.000 1.077 58 L CA 1.643 56.379 54.840 -0.174 0.000 0.747 58 L CB -1.876 40.124 42.059 -0.098 0.000 0.896 58 L HN 0.382 8.612 8.230 -0.000 0.000 0.432 59 P HA -0.123 4.297 4.420 -0.000 0.000 0.225 59 P C 1.583 178.812 177.300 -0.118 0.000 1.148 59 P CA 1.155 64.194 63.100 -0.101 0.000 0.779 59 P CB 0.102 31.763 31.700 -0.065 0.000 0.780 60 L N -1.702 119.431 121.223 -0.150 0.000 2.591 60 L HA 0.104 4.444 4.340 -0.001 0.000 0.228 60 L C 0.629 177.361 176.870 -0.230 0.000 1.133 60 L CA -0.019 54.735 54.840 -0.144 0.000 0.880 60 L CB -0.221 41.774 42.059 -0.108 0.000 1.033 60 L HN -0.063 8.167 8.230 -0.000 0.000 0.450 61 L N 0.756 121.757 121.223 -0.370 0.000 2.261 61 L HA 0.227 4.567 4.340 -0.001 0.000 0.289 61 L C -0.092 176.630 176.870 -0.247 0.000 1.059 61 L CA -0.343 54.105 54.840 -0.654 0.000 0.816 61 L CB 0.700 42.006 42.059 -1.255 0.000 1.191 61 L HN -0.031 8.199 8.230 -0.000 0.000 0.431 62 D N 2.530 122.955 120.400 0.041 0.000 2.304 62 D HA 0.167 4.807 4.640 -0.001 0.000 0.250 62 D C 0.836 177.342 176.300 0.343 0.000 1.107 62 D CA -0.085 54.007 54.000 0.154 0.000 0.885 62 D CB 2.187 43.050 40.800 0.104 0.000 1.192 62 D HN 0.604 8.974 8.370 -0.000 0.000 0.436 63 A N 3.604 126.547 122.820 0.205 0.000 2.125 63 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 63 A C 1.437 179.067 177.584 0.077 0.000 1.156 63 A CA 1.598 53.745 52.037 0.183 0.000 0.671 63 A CB -0.248 18.809 19.000 0.094 0.000 0.794 63 A HN 0.725 8.875 8.150 -0.000 0.000 0.459 64 Q N -1.657 118.173 119.800 0.050 0.000 2.055 64 Q HA 0.330 4.670 4.340 -0.001 0.000 0.226 64 Q C -0.659 175.311 176.000 -0.050 0.000 0.805 64 Q CA -0.328 55.461 55.803 -0.024 0.000 1.072 64 Q CB 0.237 28.967 28.738 -0.013 0.000 1.219 64 Q HN 0.568 8.838 8.270 -0.000 0.000 0.451 65 Q N 1.305 121.082 119.800 -0.038 0.000 2.305 65 Q HA 0.488 4.827 4.340 -0.001 0.000 0.271 65 Q C -2.811 173.052 176.000 -0.227 0.000 1.046 65 Q CA -2.232 53.500 55.803 -0.119 0.000 0.798 65 Q CB 2.666 31.370 28.738 -0.057 0.000 1.286 65 Q HN 0.068 8.338 8.270 -0.000 0.000 0.435 66 P HA 0.138 4.558 4.420 -0.000 0.000 0.272 66 P C -0.598 176.225 177.300 -0.795 0.000 1.240 66 P CA -0.246 62.403 63.100 -0.751 0.000 0.791 66 P CB 0.590 31.654 31.700 -1.060 0.000 0.978 67 C N -0.674 118.358 119.300 -0.446 0.000 3.314 67 C HA 0.709 5.168 4.460 -0.001 0.000 0.344 67 C C -1.789 173.004 174.990 -0.328 0.000 1.461 67 C CA -0.884 57.931 59.018 -0.338 0.000 1.249 67 C CB 0.315 28.031 27.740 -0.041 0.000 1.632 67 C HN 0.491 8.721 8.230 -0.000 0.000 0.452 68 Y N 0.419 120.845 120.300 0.210 0.000 2.446 68 Y HA 0.815 5.364 4.550 -0.001 0.000 0.345 68 Y C -0.144 175.825 175.900 0.115 0.000 0.984 68 Y CA -1.080 57.103 58.100 0.138 0.000 1.058 68 Y CB 1.277 39.897 38.460 0.266 0.000 1.220 68 Y HN 0.635 8.915 8.280 -0.000 0.000 0.455 69 L N 4.040 125.384 121.223 0.203 0.000 2.362 69 L HA 0.564 4.903 4.340 -0.001 0.000 0.275 69 L C -1.035 175.947 176.870 0.187 0.000 0.998 69 L CA -0.811 54.125 54.840 0.159 0.000 0.820 69 L CB 2.017 44.116 42.059 0.066 0.000 1.270 69 L HN 0.511 8.741 8.230 -0.000 0.000 0.415 70 L N 3.484 124.798 121.223 0.151 0.000 2.265 70 L HA 0.388 4.727 4.340 -0.001 0.000 0.289 70 L C -1.118 175.961 176.870 0.348 0.000 1.033 70 L CA -0.375 54.517 54.840 0.086 0.000 0.814 70 L CB 0.960 42.720 42.059 -0.498 0.000 1.203 70 L HN 0.440 8.670 8.230 -0.000 0.000 0.423 71 Y N 4.416 124.880 120.300 0.273 0.000 2.328 71 Y HA 0.404 4.953 4.550 -0.001 0.000 0.336 71 Y C -0.062 175.867 175.900 0.049 0.000 0.960 71 Y CA -0.725 57.455 58.100 0.133 0.000 1.134 71 Y CB 1.088 39.491 38.460 -0.095 0.000 1.166 71 Y HN 0.471 8.751 8.280 -0.000 0.000 0.464 72 R N 6.753 126.734 120.500 -0.866 0.000 2.308 72 R HA 0.393 4.732 4.340 -0.001 0.000 0.305 72 R C -0.740 175.149 176.300 -0.684 0.000 1.053 72 R CA -0.286 55.107 56.100 -1.180 0.000 0.957 72 R CB 0.491 29.772 30.300 -1.699 0.000 1.022 72 R HN 0.844 9.114 8.270 -0.000 0.000 0.461 73 L N 2.497 123.444 121.223 -0.460 0.000 2.482 73 L HA 0.071 4.410 4.340 -0.001 0.000 0.242 73 L C 0.992 177.725 176.870 -0.229 0.000 1.210 73 L CA -0.322 54.320 54.840 -0.330 0.000 0.819 73 L CB 0.467 42.282 42.059 -0.407 0.000 1.203 73 L HN 0.630 8.860 8.230 -0.000 0.000 0.495 74 D N -1.088 119.258 120.400 -0.090 0.000 2.346 74 D HA 0.011 4.651 4.640 -0.001 0.000 0.206 74 D C 0.729 177.111 176.300 0.137 0.000 1.001 74 D CA 0.289 54.345 54.000 0.094 0.000 0.871 74 D CB 0.245 41.188 40.800 0.237 0.000 0.943 74 D HN 0.519 8.889 8.370 -0.000 0.000 0.518 75 S N 0.026 115.741 115.700 0.026 0.000 2.603 75 S HA 0.392 4.862 4.470 -0.001 0.000 0.268 75 S C 0.086 174.711 174.600 0.042 0.000 1.317 75 S CA -0.630 57.585 58.200 0.025 0.000 1.012 75 S CB 1.730 64.915 63.200 -0.025 0.000 0.926 75 S HN -0.029 8.281 8.310 -0.000 0.000 0.539 76 Q N 1.286 121.069 119.800 -0.029 0.000 2.356 76 Q HA 0.391 4.730 4.340 -0.001 0.000 0.270 76 Q C -0.665 175.309 176.000 -0.042 0.000 1.058 76 Q CA -0.950 54.797 55.803 -0.093 0.000 0.802 76 Q CB 1.701 30.272 28.738 -0.279 0.000 1.303 76 Q HN 0.871 9.141 8.270 -0.000 0.000 0.444 77 N N 0.449 119.147 118.700 -0.004 0.000 2.431 77 N HA 0.294 5.033 4.740 -0.001 0.000 0.289 77 N C 0.314 175.817 175.510 -0.012 0.000 1.277 77 N CA -0.265 52.788 53.050 0.005 0.000 0.972 77 N CB 0.188 38.695 38.487 0.034 0.000 1.143 77 N HN 0.546 8.926 8.380 -0.000 0.000 0.578 78 A N -1.692 121.124 122.820 -0.006 0.000 2.235 78 A HA -0.073 4.247 4.320 -0.001 0.000 0.208 78 A C 0.830 178.413 177.584 -0.002 0.000 1.172 78 A CA 0.648 52.677 52.037 -0.014 0.000 0.786 78 A CB -0.872 18.120 19.000 -0.013 0.000 0.804 78 A HN 0.735 8.885 8.150 -0.000 0.000 0.479 79 Q N -1.551 118.267 119.800 0.029 0.000 2.141 79 Q HA 0.497 4.837 4.340 -0.001 0.000 0.248 79 Q C 0.472 176.567 176.000 0.159 0.000 0.834 79 Q CA -0.021 55.832 55.803 0.083 0.000 1.096 79 Q CB 0.052 28.830 28.738 0.066 0.000 1.189 79 Q HN 0.697 8.967 8.270 -0.000 0.000 0.471 80 G N 0.881 109.711 108.800 0.050 0.000 2.396 80 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.254 80 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.254 80 G C -0.974 173.918 174.900 -0.013 0.000 1.248 80 G CA -1.071 44.008 45.100 -0.035 0.000 1.033 80 G HN 0.139 8.429 8.290 -0.000 0.000 0.502 81 F N 2.146 122.134 119.950 0.063 0.000 2.602 81 F HA 0.345 4.871 4.527 -0.001 0.000 0.367 81 F C 1.490 177.316 175.800 0.043 0.000 1.126 81 F CA 0.748 58.726 58.000 -0.036 0.000 1.321 81 F CB 0.491 39.382 39.000 -0.182 0.000 1.094 81 F HN 0.404 8.704 8.300 -0.000 0.000 0.594 82 E N 1.992 122.277 120.200 0.143 0.000 2.266 82 E HA 0.257 4.607 4.350 -0.001 0.000 0.277 82 E C -1.327 175.246 176.600 -0.045 0.000 1.018 82 E CA -0.473 56.016 56.400 0.147 0.000 0.840 82 E CB 1.026 30.774 29.700 0.080 0.000 1.082 82 E HN 0.439 8.799 8.360 -0.000 0.000 0.395 83 W N 2.085 123.472 121.300 0.145 0.000 2.864 83 W HA 0.424 5.084 4.660 0.001 0.000 0.343 83 W C -0.763 175.798 176.519 0.071 0.000 1.109 83 W CA -0.615 56.782 57.345 0.087 0.000 1.192 83 W CB 0.895 30.411 29.460 0.094 0.000 1.426 83 W HN 0.240 8.420 8.180 -0.000 0.000 0.529 84 L N 2.684 124.079 121.223 0.287 0.000 2.307 84 L HA 0.445 4.785 4.340 -0.001 0.000 0.282 84 L C -0.694 176.341 176.870 0.275 0.000 1.051 84 L CA -0.913 54.044 54.840 0.195 0.000 0.804 84 L CB 0.715 42.794 42.059 0.035 0.000 1.197 84 L HN 0.239 8.469 8.230 -0.000 0.000 0.431 85 F N 4.774 124.761 119.950 0.061 0.000 2.332 85 F HA 0.485 5.012 4.527 -0.001 0.000 0.368 85 F C -0.736 175.118 175.800 0.090 0.000 1.110 85 F CA -0.912 57.110 58.000 0.037 0.000 1.087 85 F CB 0.530 39.538 39.000 0.012 0.000 1.235 85 F HN 0.174 8.474 8.300 -0.000 0.000 0.470 86 L N 6.520 127.650 121.223 -0.155 0.000 2.272 86 L HA 0.670 5.010 4.340 -0.001 0.000 0.289 86 L C 0.045 176.796 176.870 -0.198 0.000 1.032 86 L CA -0.942 53.815 54.840 -0.139 0.000 0.810 86 L CB 1.249 43.286 42.059 -0.036 0.000 1.205 86 L HN 0.688 8.918 8.230 -0.000 0.000 0.422 87 A N 4.833 127.593 122.820 -0.100 0.000 2.260 87 A HA 0.373 4.693 4.320 -0.001 0.000 0.314 87 A C -1.078 176.663 177.584 0.261 0.000 1.257 87 A CA -0.458 51.633 52.037 0.090 0.000 0.871 87 A CB 0.584 19.676 19.000 0.154 0.000 1.166 87 A HN 0.873 9.023 8.150 -0.000 0.000 0.522 88 W N 3.006 124.261 121.300 -0.075 0.000 2.475 88 W HA 0.580 5.239 4.660 -0.001 0.000 0.317 88 W C -0.913 175.520 176.519 -0.143 0.000 1.046 88 W CA -0.516 56.740 57.345 -0.149 0.000 1.215 88 W CB 1.765 31.116 29.460 -0.181 0.000 1.335 88 W HN 0.563 8.743 8.180 -0.000 0.000 0.471 89 S N 8.414 123.699 115.700 -0.691 0.000 2.413 89 S HA 0.282 4.751 4.470 -0.001 0.000 0.170 89 S C -2.566 171.561 174.600 -0.789 0.000 1.294 89 S CA -0.989 56.854 58.200 -0.595 0.000 1.201 89 S CB 0.818 63.994 63.200 -0.040 0.000 1.328 89 S HN 0.326 8.636 8.310 -0.000 0.000 0.418 90 P HA 0.311 4.731 4.420 -0.000 0.000 0.275 90 P C 0.072 177.135 177.300 -0.395 0.000 1.228 90 P CA -0.105 62.501 63.100 -0.824 0.000 0.786 90 P CB 0.732 31.982 31.700 -0.751 0.000 0.927 91 D N 1.125 121.371 120.400 -0.256 0.000 2.178 91 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 91 D C 1.294 177.526 176.300 -0.113 0.000 0.980 91 D CA 1.279 55.194 54.000 -0.142 0.000 0.842 91 D CB -0.512 40.232 40.800 -0.093 0.000 0.948 91 D HN 0.347 8.717 8.370 -0.000 0.000 0.472 92 N N 0.359 118.989 118.700 -0.116 0.000 2.520 92 N HA -0.044 4.695 4.740 -0.001 0.000 0.185 92 N C 0.055 175.518 175.510 -0.079 0.000 1.068 92 N CA 0.238 53.242 53.050 -0.077 0.000 0.911 92 N CB -0.085 38.370 38.487 -0.053 0.000 0.961 92 N HN -0.027 8.353 8.380 -0.000 0.000 0.446 93 S N 2.050 117.678 115.700 -0.120 0.000 2.560 93 S HA 0.146 4.615 4.470 -0.001 0.000 0.284 93 S C -2.267 172.295 174.600 -0.062 0.000 1.327 93 S CA -0.864 57.273 58.200 -0.105 0.000 1.055 93 S CB 0.640 63.742 63.200 -0.163 0.000 0.868 93 S HN 0.105 8.415 8.310 -0.000 0.000 0.506 94 P HA 0.007 4.427 4.420 -0.000 0.000 0.264 94 P C 1.060 178.354 177.300 -0.011 0.000 1.183 94 P CA -0.032 63.058 63.100 -0.016 0.000 0.763 94 P CB 0.385 32.084 31.700 -0.001 0.000 0.807 95 V N 3.966 123.876 119.914 -0.007 0.000 2.324 95 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 95 V C 2.640 178.742 176.094 0.015 0.000 1.060 95 V CA 2.659 64.958 62.300 -0.001 0.000 1.042 95 V CB -0.524 31.299 31.823 -0.001 0.000 0.650 95 V HN 0.501 8.691 8.190 -0.000 0.000 0.450 96 R N -0.727 119.784 120.500 0.019 0.000 2.091 96 R HA -0.082 4.257 4.340 -0.001 0.000 0.238 96 R C 2.230 178.565 176.300 0.057 0.000 1.136 96 R CA 2.133 58.251 56.100 0.030 0.000 0.959 96 R CB -1.093 29.222 30.300 0.025 0.000 0.856 96 R HN 0.760 9.030 8.270 -0.000 0.000 0.437 97 L N 0.077 121.342 121.223 0.070 0.000 2.056 97 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 97 L C 2.822 179.797 176.870 0.175 0.000 1.078 97 L CA 2.032 56.961 54.840 0.147 0.000 0.749 97 L CB -0.458 41.665 42.059 0.107 0.000 0.901 97 L HN 0.317 8.547 8.230 -0.000 0.000 0.433 98 K N -0.538 119.901 120.400 0.065 0.000 2.032 98 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 98 K C 2.105 178.759 176.600 0.090 0.000 1.048 98 K CA 1.400 57.714 56.287 0.045 0.000 0.927 98 K CB -0.104 32.395 32.500 -0.003 0.000 0.712 98 K HN 0.198 8.448 8.250 -0.000 0.000 0.441 99 M N 0.274 119.915 119.600 0.069 0.000 2.200 99 M HA -0.076 4.404 4.480 -0.001 0.000 0.265 99 M C 2.273 178.618 176.300 0.076 0.000 1.066 99 M CA 0.986 56.322 55.300 0.060 0.000 1.127 99 M CB -0.845 31.775 32.600 0.033 0.000 1.379 99 M HN 0.147 8.437 8.290 -0.000 0.000 0.420 100 L N 0.090 121.363 121.223 0.084 0.000 2.012 100 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 100 L C 2.228 179.120 176.870 0.037 0.000 1.073 100 L CA 2.053 56.914 54.840 0.035 0.000 0.748 100 L CB -1.144 40.918 42.059 0.005 0.000 0.891 100 L HN 0.141 8.371 8.230 -0.000 0.000 0.431 101 Y N -0.365 119.971 120.300 0.061 0.000 2.200 101 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 101 Y C 2.541 178.554 175.900 0.188 0.000 1.137 101 Y CA 1.547 59.713 58.100 0.110 0.000 1.163 101 Y CB -0.880 37.535 38.460 -0.075 0.000 0.988 101 Y HN 0.320 8.600 8.280 -0.000 0.000 0.518 102 A N 0.063 123.023 122.820 0.235 0.000 1.877 102 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 102 A C 2.412 180.074 177.584 0.129 0.000 1.186 102 A CA 1.865 53.992 52.037 0.149 0.000 0.620 102 A CB -1.276 17.762 19.000 0.064 0.000 0.822 102 A HN 0.397 8.547 8.150 -0.000 0.000 0.443 103 A N -1.396 121.482 122.820 0.097 0.000 2.019 103 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 103 A C 2.052 179.676 177.584 0.066 0.000 1.164 103 A CA 2.100 54.174 52.037 0.061 0.000 0.644 103 A CB -0.714 18.305 19.000 0.031 0.000 0.805 103 A HN 0.431 8.581 8.150 -0.000 0.000 0.449 104 T N -1.719 112.900 114.554 0.108 0.000 3.040 104 T HA 0.097 4.447 4.350 -0.001 0.000 0.250 104 T C 1.753 176.505 174.700 0.086 0.000 1.058 104 T CA 0.235 62.385 62.100 0.082 0.000 0.988 104 T CB 0.040 68.940 68.868 0.053 0.000 0.993 104 T HN 0.528 8.768 8.240 -0.000 0.000 0.519 105 R N 1.806 122.422 120.500 0.194 0.000 2.112 105 R HA -0.179 4.160 4.340 -0.001 0.000 0.242 105 R C 2.513 178.865 176.300 0.087 0.000 1.137 105 R CA 1.946 58.156 56.100 0.183 0.000 0.944 105 R CB -0.516 29.977 30.300 0.320 0.000 0.857 105 R HN 0.363 8.633 8.270 -0.000 0.000 0.435 106 A N -0.151 122.714 122.820 0.074 0.000 1.940 106 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 106 A C 2.198 179.762 177.584 -0.033 0.000 1.176 106 A CA 2.124 54.175 52.037 0.024 0.000 0.631 106 A CB -0.865 18.153 19.000 0.030 0.000 0.814 106 A HN 0.521 8.671 8.150 -0.000 0.000 0.446 107 T N -0.248 114.294 114.554 -0.021 0.000 2.708 107 T HA -0.135 4.215 4.350 -0.001 0.000 0.266 107 T C 1.896 176.566 174.700 -0.049 0.000 1.037 107 T CA 1.622 63.712 62.100 -0.016 0.000 1.146 107 T CB -0.514 68.360 68.868 0.010 0.000 0.865 107 T HN 0.182 8.422 8.240 -0.000 0.000 0.435 108 V N 1.669 121.506 119.914 -0.128 0.000 2.255 108 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 108 V C 2.509 178.414 176.094 -0.316 0.000 1.051 108 V CA 1.913 64.107 62.300 -0.178 0.000 1.018 108 V CB -0.591 31.007 31.823 -0.375 0.000 0.641 108 V HN 0.454 8.644 8.190 -0.000 0.000 0.445 109 K N 0.322 120.413 120.400 -0.516 0.000 2.032 109 K HA -0.298 4.022 4.320 -0.001 0.000 0.209 109 K C 2.275 178.733 176.600 -0.238 0.000 1.048 109 K CA 2.083 58.024 56.287 -0.577 0.000 0.927 109 K CB -0.190 31.997 32.500 -0.521 0.000 0.712 109 K HN 0.279 8.529 8.250 -0.000 0.000 0.441 110 K N 1.266 121.583 120.400 -0.137 0.000 2.032 110 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 110 K C 1.880 178.461 176.600 -0.031 0.000 1.048 110 K CA 1.901 58.148 56.287 -0.066 0.000 0.927 110 K CB -0.177 32.304 32.500 -0.031 0.000 0.712 110 K HN 0.187 8.437 8.250 -0.000 0.000 0.441 111 E N -0.505 119.706 120.200 0.020 0.000 2.072 111 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 111 E C 1.964 178.638 176.600 0.123 0.000 0.985 111 E CA 0.936 57.411 56.400 0.125 0.000 0.801 111 E CB -0.405 29.454 29.700 0.265 0.000 0.750 111 E HN 0.369 8.729 8.360 -0.000 0.000 0.452 112 F N 0.806 120.607 119.950 -0.248 0.000 2.146 112 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 112 F C 0.887 176.546 175.800 -0.236 0.000 1.096 112 F CA 1.735 59.382 58.000 -0.590 0.000 1.275 112 F CB 0.256 38.669 39.000 -0.977 0.000 1.008 112 F HN 0.080 8.380 8.300 -0.000 0.000 0.480 113 G N -0.629 108.085 108.800 -0.144 0.000 3.199 113 G HA2 0.056 4.015 3.960 -0.001 0.000 0.680 113 G HA3 0.056 4.015 3.960 -0.001 0.000 0.680 113 G C 0.643 175.478 174.900 -0.109 0.000 1.197 113 G CA -0.310 44.707 45.100 -0.138 0.000 1.143 113 G HN 0.705 8.995 8.290 -0.000 0.000 0.492 114 G N 0.867 109.600 108.800 -0.112 0.000 2.450 114 G HA2 0.136 4.095 3.960 -0.001 0.000 0.220 114 G HA3 0.136 4.095 3.960 -0.001 0.000 0.220 114 G C 1.885 176.734 174.900 -0.084 0.000 1.130 114 G CA 1.648 46.703 45.100 -0.075 0.000 0.760 114 G HN 1.831 10.121 8.290 -0.000 0.000 0.557 115 G N -0.570 108.097 108.800 -0.223 0.000 2.498 115 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.219 115 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.219 115 G C 1.365 176.103 174.900 -0.271 0.000 1.119 115 G CA 0.688 45.621 45.100 -0.278 0.000 0.766 115 G HN 0.582 8.872 8.290 -0.000 0.000 0.552 116 H N -0.672 118.429 119.070 0.050 0.000 2.551 116 H HA 0.291 4.847 4.556 -0.001 0.000 0.271 116 H C 0.348 175.886 175.328 0.350 0.000 0.984 116 H CA -0.202 55.956 56.048 0.182 0.000 1.164 116 H CB 0.808 30.618 29.762 0.079 0.000 1.437 116 H HN 0.272 8.552 8.280 -0.000 0.000 0.550 117 I N 1.889 122.645 120.570 0.309 0.000 2.330 117 I HA 0.060 4.229 4.170 -0.001 0.000 0.289 117 I C 1.452 177.692 176.117 0.206 0.000 1.001 117 I CA -0.173 61.300 61.300 0.289 0.000 1.193 117 I CB 1.989 40.103 38.000 0.190 0.000 1.345 117 I HN -0.048 8.162 8.210 -0.000 0.000 0.461 118 K N 3.500 124.025 120.400 0.209 0.000 2.116 118 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 118 K C 0.159 176.858 176.600 0.164 0.000 1.052 118 K CA 1.117 57.497 56.287 0.154 0.000 0.952 118 K CB 0.406 32.980 32.500 0.122 0.000 0.729 118 K HN 0.570 8.820 8.250 -0.000 0.000 0.446 119 D N -0.641 119.869 120.400 0.183 0.000 2.622 119 D HA 0.250 4.889 4.640 -0.001 0.000 0.255 119 D C -1.745 174.665 176.300 0.183 0.000 1.246 119 D CA -0.454 53.661 54.000 0.191 0.000 0.795 119 D CB 1.941 42.877 40.800 0.227 0.000 1.369 119 D HN 0.082 8.452 8.370 -0.000 0.000 0.425 120 E N 0.685 120.984 120.200 0.165 0.000 2.256 120 E HA 0.623 4.973 4.350 -0.001 0.000 0.268 120 E C -0.946 175.687 176.600 0.055 0.000 0.877 120 E CA -0.638 55.865 56.400 0.172 0.000 0.757 120 E CB 2.327 32.182 29.700 0.258 0.000 1.183 120 E HN 0.156 8.516 8.360 -0.000 0.000 0.418 121 L N 2.320 123.554 121.223 0.019 0.000 2.350 121 L HA 0.628 4.968 4.340 -0.001 0.000 0.260 121 L C -1.267 175.700 176.870 0.161 0.000 1.015 121 L CA -0.810 54.047 54.840 0.028 0.000 0.821 121 L CB 1.432 43.457 42.059 -0.056 0.000 1.370 121 L HN 0.475 8.705 8.230 -0.000 0.000 0.416 122 F N 0.094 120.072 119.950 0.047 0.000 2.565 122 F HA 0.876 5.403 4.527 -0.001 0.000 0.313 122 F C -0.158 175.702 175.800 0.099 0.000 1.091 122 F CA -0.735 57.298 58.000 0.055 0.000 0.915 122 F CB 2.132 41.162 39.000 0.050 0.000 1.208 122 F HN 0.382 8.682 8.300 -0.000 0.000 0.453 123 G N 1.365 109.775 108.800 -0.650 0.000 2.667 123 G HA2 0.453 4.413 3.960 -0.001 0.000 0.298 123 G HA3 0.453 4.413 3.960 -0.001 0.000 0.298 123 G C -0.355 174.040 174.900 -0.842 0.000 1.377 123 G CA -0.189 44.587 45.100 -0.540 0.000 0.964 123 G HN 0.906 9.196 8.290 -0.000 0.000 0.493 124 T N -2.338 111.838 114.554 -0.629 0.000 2.971 124 T HA 0.329 4.679 4.350 -0.001 0.000 0.252 124 T C 0.721 175.204 174.700 -0.362 0.000 1.022 124 T CA 0.895 62.621 62.100 -0.622 0.000 0.980 124 T CB -0.068 68.563 68.868 -0.396 0.000 1.044 124 T HN 1.344 9.584 8.240 -0.000 0.000 0.501 125 V N -0.857 119.063 119.914 0.010 0.000 2.823 125 V HA 0.591 4.711 4.120 -0.001 0.000 0.312 125 V C 0.937 177.243 176.094 0.354 0.000 1.072 125 V CA -1.309 61.117 62.300 0.210 0.000 0.937 125 V CB 2.140 34.005 31.823 0.071 0.000 1.013 125 V HN 0.022 8.212 8.190 -0.000 0.000 0.430 126 K N 0.827 121.387 120.400 0.267 0.000 2.113 126 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 126 K C 1.513 178.120 176.600 0.012 0.000 1.047 126 K CA 2.352 58.632 56.287 -0.011 0.000 0.928 126 K CB -0.186 32.257 32.500 -0.096 0.000 0.716 126 K HN 0.972 9.222 8.250 -0.000 0.000 0.446 127 D N 1.260 121.686 120.400 0.043 0.000 2.158 127 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 127 D C 1.377 177.701 176.300 0.041 0.000 0.995 127 D CA 1.299 55.318 54.000 0.033 0.000 0.846 127 D CB -0.054 40.763 40.800 0.028 0.000 0.941 127 D HN 0.096 8.466 8.370 -0.000 0.000 0.456 128 D N -0.568 119.866 120.400 0.057 0.000 2.149 128 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 128 D C 1.716 178.057 176.300 0.070 0.000 0.990 128 D CA 0.752 54.783 54.000 0.052 0.000 0.839 128 D CB -0.035 40.776 40.800 0.019 0.000 0.948 128 D HN 0.357 8.727 8.370 -0.000 0.000 0.460 129 L N 0.468 121.734 121.223 0.071 0.000 2.693 129 L HA 0.112 4.451 4.340 -0.001 0.000 0.235 129 L C 1.008 177.983 176.870 0.175 0.000 1.127 129 L CA -0.220 54.675 54.840 0.092 0.000 0.914 129 L CB 0.195 42.267 42.059 0.021 0.000 1.193 129 L HN -0.086 8.144 8.230 -0.000 0.000 0.502 130 S N -0.753 115.020 115.700 0.121 0.000 2.587 130 S HA -0.034 4.436 4.470 -0.001 0.000 0.260 130 S C 1.020 175.629 174.600 0.015 0.000 1.353 130 S CA -0.378 57.914 58.200 0.154 0.000 0.995 130 S CB 0.471 63.713 63.200 0.069 0.000 0.912 130 S HN 0.182 8.492 8.310 -0.000 0.000 0.568 131 F N 1.802 121.548 119.950 -0.339 0.000 2.120 131 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 131 F C 2.496 178.141 175.800 -0.258 0.000 1.095 131 F CA 1.755 59.362 58.000 -0.655 0.000 1.249 131 F CB -1.188 37.525 39.000 -0.479 0.000 0.995 131 F HN 0.759 9.059 8.300 -0.000 0.000 0.480 132 A N 0.258 122.992 122.820 -0.143 0.000 1.908 132 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 132 A C 2.556 180.046 177.584 -0.156 0.000 1.181 132 A CA 1.916 53.856 52.037 -0.161 0.000 0.627 132 A CB -1.831 17.144 19.000 -0.041 0.000 0.818 132 A HN 0.522 8.672 8.150 -0.000 0.000 0.445 133 G N -1.747 107.008 108.800 -0.075 0.000 2.446 133 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 133 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 133 G C 1.570 176.478 174.900 0.014 0.000 1.168 133 G CA 1.336 46.432 45.100 -0.007 0.000 0.771 133 G HN 0.559 8.849 8.290 -0.000 0.000 0.551 134 Y N 1.394 121.580 120.300 -0.190 0.000 2.181 134 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 134 Y C 2.941 178.741 175.900 -0.168 0.000 1.146 134 Y CA 1.854 59.853 58.100 -0.168 0.000 1.164 134 Y CB -0.202 38.113 38.460 -0.242 0.000 0.982 134 Y HN 0.183 8.463 8.280 -0.000 0.000 0.515 135 Q N 0.131 119.635 119.800 -0.493 0.000 2.224 135 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 135 Q C 1.819 177.653 176.000 -0.276 0.000 0.970 135 Q CA 1.135 56.640 55.803 -0.496 0.000 0.865 135 Q CB -0.144 28.259 28.738 -0.560 0.000 0.922 135 Q HN 0.418 8.688 8.270 -0.000 0.000 0.445 136 K N 0.077 120.375 120.400 -0.171 0.000 2.400 136 K HA -0.001 4.318 4.320 -0.001 0.000 0.194 136 K C 0.841 177.416 176.600 -0.041 0.000 1.033 136 K CA 0.048 56.282 56.287 -0.089 0.000 1.021 136 K CB -0.140 32.329 32.500 -0.051 0.000 0.808 136 K HN 0.319 8.569 8.250 -0.000 0.000 0.505 137 H N 0.000 118.998 119.070 -0.120 0.000 2.539 137 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 137 H CA 0.000 56.021 56.048 -0.044 0.000 1.023 137 H CB 0.000 29.777 29.762 0.024 0.000 1.292 137 H HN 0.000 8.280 8.280 -0.000 0.000 0.496