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 1q5f_1_A DATA FIRST_RESID 26 DATA SEQUENCE MWGKKDAGTE LTNYQTLATN TIGMMKGVDG YAFTSGAKMT DTLIQAGAAK DATA SEQUENCE GMTVSGDPAS GSATLWNSWG GQIVVAPDTA GGTGFNNGFT ITTNKVPQSA DATA SEQUENCE cVSISTGMSR SGGTSGIKIN GNNHTDAKVT AEIASSEcTA DNGRTGTNTL DATA SEQUENCE VFNYNG 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 26 M HA 0.000 3.925 4.480 -0.924 0.000 0.227 26 M C 0.000 176.316 176.300 0.026 0.000 1.140 26 M CA 0.000 55.115 55.300 -0.308 0.000 0.988 26 M CB 0.000 32.444 32.600 -0.259 0.000 1.302 27 W N 0.155 121.436 121.300 -0.031 0.000 4.366 27 W HA 0.576 5.220 4.660 -0.027 0.000 0.201 27 W C 0.572 177.076 176.519 -0.025 0.000 0.994 27 W CA 0.714 58.041 57.345 -0.031 0.000 2.324 27 W CB -0.902 28.532 29.460 -0.044 0.000 1.011 27 W HN 0.782 8.287 8.180 -1.126 0.000 0.846 28 G N 2.788 111.471 108.800 -0.196 0.000 2.602 28 G HA2 -0.489 3.422 3.960 -0.080 0.000 0.317 28 G HA3 -0.489 3.378 3.960 -0.154 0.000 0.317 28 G C 0.501 175.433 174.900 0.053 0.000 1.327 28 G CA 0.246 45.292 45.100 -0.091 0.000 0.971 28 G HN -0.385 7.447 8.290 -0.764 0.000 0.540 29 K N -1.956 118.454 120.400 0.017 0.000 9.641 29 K HA -0.380 3.949 4.320 0.016 0.000 0.509 29 K C -0.641 175.986 176.600 0.045 0.000 0.371 29 K CA 1.956 58.262 56.287 0.032 0.000 1.955 29 K CB -0.969 31.557 32.500 0.043 0.000 0.718 29 K HN 0.407 8.646 8.250 -0.019 0.000 1.078 30 K N 0.199 120.641 120.400 0.070 0.000 2.427 30 K HA 0.248 4.603 4.320 0.058 0.000 0.252 30 K C -0.881 175.775 176.600 0.093 0.000 0.931 30 K CA -0.889 55.440 56.287 0.069 0.000 0.793 30 K CB 1.836 34.371 32.500 0.059 0.000 1.211 30 K HN -0.043 8.191 8.250 0.093 0.071 0.426 31 D N 1.382 121.831 120.400 0.082 0.000 2.355 31 D HA -0.123 4.587 4.640 0.117 0.000 0.218 31 D C 0.970 177.306 176.300 0.060 0.000 1.004 31 D CA 1.602 55.655 54.000 0.088 0.000 0.880 31 D CB -0.250 40.603 40.800 0.088 0.000 0.911 31 D HN 0.483 8.894 8.370 0.068 0.000 0.528 32 A N -0.672 122.177 122.820 0.048 0.000 1.973 32 A HA 0.044 4.379 4.320 0.025 0.000 0.210 32 A C 2.415 179.993 177.584 -0.010 0.000 1.200 32 A CA 1.733 53.786 52.037 0.028 0.000 0.707 32 A CB -0.251 18.776 19.000 0.046 0.000 0.862 32 A HN -0.058 8.075 8.150 0.055 0.050 0.461 33 G N -0.687 108.118 108.800 0.008 0.000 2.507 33 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.221 33 G HA3 -0.339 3.635 3.960 0.023 0.000 0.221 33 G C 1.241 176.085 174.900 -0.094 0.000 1.119 33 G CA 2.567 47.660 45.100 -0.012 0.000 0.751 33 G HN 0.496 8.807 8.290 0.036 0.000 0.574 34 T N 2.053 116.538 114.554 -0.115 0.000 2.653 34 T HA -0.487 3.655 4.350 -0.346 0.000 0.267 34 T C 2.056 176.558 174.700 -0.331 0.000 1.037 34 T CA 3.724 65.673 62.100 -0.252 0.000 1.159 34 T CB -0.752 67.986 68.868 -0.217 0.000 0.859 34 T HN -0.150 8.030 8.240 -0.044 0.033 0.449 35 E N 1.963 121.954 120.200 -0.349 0.000 2.112 35 E HA -0.197 3.736 4.350 -0.694 0.000 0.190 35 E C 1.997 178.022 176.600 -0.959 0.000 0.979 35 E CA 2.498 58.482 56.400 -0.695 0.000 0.814 35 E CB -0.664 28.689 29.700 -0.578 0.000 0.762 35 E HN -0.270 7.946 8.360 -0.230 0.006 0.460 36 L N 0.009 120.970 121.223 -0.436 0.000 2.012 36 L HA -0.385 3.939 4.340 -0.027 0.000 0.210 36 L C 2.299 179.063 176.870 -0.177 0.000 1.073 36 L CA 3.208 57.952 54.840 -0.161 0.000 0.748 36 L CB -0.364 41.715 42.059 0.034 0.000 0.891 36 L HN -0.762 7.230 8.230 -0.270 0.075 0.431 37 T N -2.667 111.770 114.554 -0.195 0.000 2.821 37 T HA -0.388 3.894 4.350 -0.114 0.000 0.267 37 T C 2.075 176.623 174.700 -0.253 0.000 1.046 37 T CA 3.646 65.638 62.100 -0.180 0.000 1.139 37 T CB -0.574 68.196 68.868 -0.164 0.000 0.871 37 T HN 0.426 8.546 8.240 -0.199 0.000 0.454 38 N N 2.970 121.458 118.700 -0.355 0.000 2.043 38 N HA -0.350 4.234 4.740 -0.259 0.000 0.193 38 N C 1.952 177.335 175.510 -0.213 0.000 1.037 38 N CA 3.855 56.715 53.050 -0.316 0.000 0.851 38 N CB 0.163 38.428 38.487 -0.369 0.000 1.027 38 N HN -0.489 7.569 8.380 -0.413 0.074 0.422 39 Y N -1.173 118.972 120.300 -0.258 0.000 2.128 39 Y HA -0.345 4.009 4.550 -0.326 0.000 0.284 39 Y C 2.866 178.425 175.900 -0.568 0.000 1.154 39 Y CA 1.654 59.505 58.100 -0.413 0.000 1.149 39 Y CB -1.114 36.997 38.460 -0.581 0.000 0.976 39 Y HN 0.448 8.191 8.280 -0.720 0.105 0.505 40 Q N -2.174 117.409 119.800 -0.363 0.000 2.224 40 Q HA -0.316 3.529 4.340 -0.825 0.000 0.203 40 Q C 2.814 178.609 176.000 -0.342 0.000 0.970 40 Q CA 3.014 58.556 55.803 -0.435 0.000 0.865 40 Q CB -0.395 28.248 28.738 -0.159 0.000 0.922 40 Q HN -0.385 7.729 8.270 -0.261 0.000 0.445 41 T N 3.134 117.541 114.554 -0.246 0.000 2.708 41 T HA -0.293 3.954 4.350 -0.172 0.000 0.266 41 T C 1.300 175.881 174.700 -0.198 0.000 1.037 41 T CA 4.821 66.804 62.100 -0.194 0.000 1.146 41 T CB -0.087 68.677 68.868 -0.174 0.000 0.865 41 T HN -0.031 7.839 8.240 -0.234 0.230 0.435 42 L N 0.958 122.064 121.223 -0.195 0.000 2.046 42 L HA -0.311 3.955 4.340 -0.124 0.000 0.208 42 L C 1.248 177.966 176.870 -0.252 0.000 1.077 42 L CA 3.495 58.236 54.840 -0.166 0.000 0.747 42 L CB -0.457 41.543 42.059 -0.099 0.000 0.896 42 L HN 0.074 8.193 8.230 -0.186 0.000 0.432 43 A N -2.430 120.132 122.820 -0.431 0.000 1.902 43 A HA -0.353 3.672 4.320 -0.493 0.000 0.217 43 A C 2.014 179.368 177.584 -0.383 0.000 1.181 43 A CA 3.273 54.956 52.037 -0.590 0.000 0.623 43 A CB -0.829 17.317 19.000 -1.423 0.000 0.818 43 A HN 0.104 7.897 8.150 -0.486 0.065 0.443 44 T N -1.643 112.733 114.554 -0.297 0.000 2.942 44 T HA -0.183 4.088 4.350 -0.132 0.000 0.265 44 T C 1.891 176.509 174.700 -0.136 0.000 1.062 44 T CA 3.008 65.009 62.100 -0.166 0.000 1.139 44 T CB 0.070 68.867 68.868 -0.119 0.000 0.883 44 T HN -0.066 7.970 8.240 -0.340 0.000 0.468 45 N N 1.365 119.980 118.700 -0.142 0.000 2.083 45 N HA -0.218 4.469 4.740 -0.087 0.000 0.190 45 N C 2.007 177.453 175.510 -0.106 0.000 1.047 45 N CA 3.571 56.557 53.050 -0.106 0.000 0.845 45 N CB 0.220 38.649 38.487 -0.096 0.000 1.025 45 N HN 0.315 8.485 8.380 -0.169 0.109 0.428 46 T N 1.057 115.535 114.554 -0.126 0.000 2.897 46 T HA -0.250 4.062 4.350 -0.064 0.000 0.271 46 T C 1.911 176.498 174.700 -0.189 0.000 1.084 46 T CA 3.101 65.126 62.100 -0.125 0.000 1.123 46 T CB -0.443 68.358 68.868 -0.112 0.000 0.865 46 T HN 0.127 8.172 8.240 -0.142 0.109 0.496 47 I N 0.415 120.861 120.570 -0.207 0.000 2.290 47 I HA -0.414 3.618 4.170 -0.231 0.000 0.253 47 I C -0.423 175.624 176.117 -0.117 0.000 1.112 47 I CA 2.404 63.599 61.300 -0.175 0.000 1.377 47 I CB 0.397 38.322 38.000 -0.125 0.000 1.060 47 I HN -0.642 7.319 8.210 -0.205 0.126 0.428 48 G N -4.851 103.894 108.800 -0.091 0.000 5.061 48 G HA2 0.127 4.051 3.960 -0.060 0.000 0.213 48 G HA3 0.127 4.049 3.960 -0.064 0.000 0.213 48 G C -1.624 173.246 174.900 -0.049 0.000 1.463 48 G CA -0.246 44.815 45.100 -0.065 0.000 0.617 48 G HN -0.367 7.840 8.290 -0.095 0.026 0.289 49 M N 0.145 119.719 119.600 -0.043 0.000 3.101 49 M HA 0.103 4.564 4.480 -0.032 0.000 0.236 49 M C -0.685 175.606 176.300 -0.015 0.000 1.538 49 M CA 1.697 56.979 55.300 -0.031 0.000 1.309 49 M CB 2.191 34.768 32.600 -0.037 0.000 1.141 49 M HN -0.634 7.627 8.290 -0.048 0.000 0.579 50 M N -1.893 117.706 119.600 -0.002 0.000 4.050 50 M HA 0.136 4.621 4.480 0.009 0.000 0.524 50 M C -1.701 174.625 176.300 0.044 0.000 1.863 50 M CA 0.432 55.740 55.300 0.013 0.000 0.644 50 M CB 1.515 34.118 32.600 0.005 0.000 1.477 50 M HN -0.548 7.741 8.290 -0.003 0.000 0.570 51 K N -0.019 120.416 120.400 0.060 0.000 2.790 51 K HA -0.012 4.411 4.320 0.170 0.000 0.229 51 K C 0.089 176.759 176.600 0.116 0.000 1.040 51 K CA -0.281 56.083 56.287 0.128 0.000 1.211 51 K CB -2.142 30.441 32.500 0.138 0.000 1.002 51 K HN 0.012 8.281 8.250 0.031 0.000 0.479 52 G N -0.764 108.081 108.800 0.076 0.000 2.392 52 G HA2 -0.177 3.817 3.960 0.056 0.000 0.215 52 G HA3 -0.177 3.842 3.960 0.099 0.000 0.215 52 G C 0.122 175.062 174.900 0.066 0.000 1.097 52 G CA -0.507 44.638 45.100 0.075 0.000 0.840 52 G HN -0.523 7.679 8.290 0.057 0.122 0.492 53 V N 0.784 120.722 119.914 0.041 0.000 2.085 53 V HA -0.068 4.067 4.120 0.025 0.000 0.282 53 V C -0.920 175.202 176.094 0.047 0.000 1.787 53 V CA 1.407 63.725 62.300 0.029 0.000 1.715 53 V CB -2.099 29.730 31.823 0.010 0.000 1.501 53 V HN -0.005 8.203 8.190 0.030 0.000 0.506 54 D N 2.073 122.523 120.400 0.084 0.000 1.948 54 D HA 0.088 4.793 4.640 0.108 0.000 0.376 54 D C 0.009 176.409 176.300 0.167 0.000 1.209 54 D CA 0.711 54.795 54.000 0.140 0.000 1.207 54 D CB 1.989 42.904 40.800 0.192 0.000 1.980 54 D HN 0.290 8.631 8.370 0.086 0.081 0.471 55 G N 0.961 109.874 108.800 0.189 0.000 2.851 55 G HA2 -0.354 3.685 3.960 0.132 0.000 0.272 55 G HA3 -0.354 3.658 3.960 0.087 0.000 0.272 55 G C -1.215 173.780 174.900 0.159 0.000 1.100 55 G CA 0.181 45.368 45.100 0.144 0.000 1.197 55 G HN -0.279 8.127 8.290 0.193 0.000 0.561 56 Y N 1.188 121.502 120.300 0.024 0.000 2.519 56 Y HA 0.114 4.664 4.550 -0.000 0.000 0.324 56 Y C -0.004 175.892 175.900 -0.007 0.000 1.214 56 Y CA -2.017 56.091 58.100 0.014 0.000 1.260 56 Y CB 1.078 39.561 38.460 0.039 0.000 1.311 56 Y HN -0.337 8.134 8.280 0.318 0.000 0.505 57 A N 0.623 123.460 122.820 0.028 0.000 2.409 57 A HA -0.036 4.196 4.320 -0.146 0.000 0.246 57 A C -1.300 176.296 177.584 0.020 0.000 1.099 57 A CA -0.142 51.814 52.037 -0.135 0.000 0.789 57 A CB 0.376 19.138 19.000 -0.396 0.000 1.053 57 A HN 0.211 8.357 8.150 -0.006 0.000 0.503 58 F N -3.665 116.326 119.950 0.069 0.000 2.108 58 F HA -0.310 4.240 4.527 0.040 0.000 0.301 58 F C -0.131 175.702 175.800 0.055 0.000 0.189 58 F CA -0.244 57.788 58.000 0.055 0.000 0.866 58 F CB -0.326 38.705 39.000 0.052 0.000 3.903 58 F HN -0.173 7.888 8.300 -0.398 0.000 0.258 59 T N 0.788 115.498 114.554 0.260 0.000 2.937 59 T HA -0.078 4.350 4.350 0.129 0.000 0.260 59 T C 0.296 175.060 174.700 0.106 0.000 1.051 59 T CA 1.707 63.890 62.100 0.138 0.000 1.141 59 T CB 0.305 69.220 68.868 0.079 0.000 0.879 59 T HN -0.068 8.351 8.240 0.298 0.000 0.459 60 S N -0.365 115.396 115.700 0.102 0.000 3.550 60 S HA -0.319 4.159 4.470 0.013 0.000 0.372 60 S C 0.066 174.668 174.600 0.004 0.000 0.966 60 S CA -0.012 58.218 58.200 0.049 0.000 1.229 60 S CB -0.130 63.120 63.200 0.083 0.000 0.917 60 S HN -0.102 8.284 8.310 0.127 0.000 0.496 61 G N -2.733 106.047 108.800 -0.034 0.000 2.708 61 G HA2 -0.171 3.721 3.960 -0.113 0.000 0.210 61 G HA3 -0.171 3.718 3.960 -0.118 0.000 0.210 61 G C -0.359 174.500 174.900 -0.069 0.000 1.141 61 G CA 1.001 46.049 45.100 -0.088 0.000 0.788 61 G HN 0.251 8.523 8.290 -0.030 0.000 0.531 62 A N 0.213 123.010 122.820 -0.038 0.000 2.010 62 A HA -0.046 4.260 4.320 -0.024 0.000 0.210 62 A C 0.735 178.314 177.584 -0.010 0.000 1.479 62 A CA 1.126 53.149 52.037 -0.024 0.000 0.748 62 A CB 0.040 19.024 19.000 -0.026 0.000 1.125 62 A HN -0.118 7.908 8.150 -0.032 0.105 0.522 63 K N 0.258 120.651 120.400 -0.012 0.000 2.211 63 K HA -0.345 3.969 4.320 -0.010 0.000 0.204 63 K C 2.065 178.665 176.600 0.000 0.000 1.047 63 K CA 2.579 58.860 56.287 -0.011 0.000 0.935 63 K CB -1.214 31.273 32.500 -0.022 0.000 0.728 63 K HN -0.151 8.089 8.250 -0.017 0.000 0.452 64 M N 0.069 119.676 119.600 0.011 0.000 2.082 64 M HA -0.351 4.155 4.480 0.043 0.000 0.258 64 M C 2.203 178.533 176.300 0.050 0.000 1.071 64 M CA 4.370 59.693 55.300 0.039 0.000 1.103 64 M CB -0.127 32.502 32.600 0.049 0.000 1.307 64 M HN -0.365 7.899 8.290 0.003 0.028 0.409 65 T N 0.789 115.368 114.554 0.041 0.000 2.777 65 T HA -0.285 4.104 4.350 0.065 0.000 0.266 65 T C 1.688 176.405 174.700 0.029 0.000 1.040 65 T CA 4.849 66.977 62.100 0.045 0.000 1.141 65 T CB -0.628 68.263 68.868 0.038 0.000 0.868 65 T HN -0.491 7.761 8.240 0.020 0.000 0.444 66 D N 2.520 122.931 120.400 0.019 0.000 2.116 66 D HA -0.376 4.274 4.640 0.016 0.000 0.193 66 D C 2.024 178.327 176.300 0.004 0.000 0.998 66 D CA 4.126 58.132 54.000 0.011 0.000 0.836 66 D CB 0.013 40.815 40.800 0.002 0.000 0.951 66 D HN 0.067 8.446 8.370 0.015 0.000 0.449 67 T N 1.381 115.937 114.554 0.002 0.000 2.812 67 T HA -0.290 4.054 4.350 -0.010 0.000 0.264 67 T C 2.128 176.828 174.700 0.000 0.000 1.042 67 T CA 4.422 66.519 62.100 -0.004 0.000 1.140 67 T CB -0.088 68.775 68.868 -0.008 0.000 0.870 67 T HN 0.191 8.324 8.240 0.004 0.109 0.445 68 L N 2.710 123.940 121.223 0.011 0.000 1.989 68 L HA -0.327 4.012 4.340 -0.002 0.000 0.211 68 L C 1.256 178.124 176.870 -0.002 0.000 1.071 68 L CA 3.571 58.415 54.840 0.007 0.000 0.749 68 L CB -0.260 41.814 42.059 0.025 0.000 0.890 68 L HN -0.342 7.901 8.230 0.022 0.000 0.431 69 I N -1.342 119.230 120.570 0.005 0.000 2.142 69 I HA -0.617 3.589 4.170 -0.006 -0.040 0.240 69 I C 2.501 178.615 176.117 -0.005 0.000 1.078 69 I CA 4.549 65.849 61.300 0.001 0.000 1.343 69 I CB 0.013 38.023 38.000 0.016 0.000 1.046 69 I HN 0.512 8.618 8.210 0.014 0.113 0.405 70 Q N -1.285 118.512 119.800 -0.004 0.000 2.291 70 Q HA -0.289 4.045 4.340 -0.009 0.000 0.206 70 Q C 2.007 177.999 176.000 -0.013 0.000 0.976 70 Q CA 2.778 58.575 55.803 -0.009 0.000 0.875 70 Q CB -0.326 28.405 28.738 -0.011 0.000 0.927 70 Q HN 0.343 8.503 8.270 -0.000 0.110 0.450 71 A N -2.842 119.969 122.820 -0.014 0.000 2.239 71 A HA -0.024 4.286 4.320 -0.017 0.000 0.209 71 A C 0.212 177.783 177.584 -0.022 0.000 1.171 71 A CA 0.032 52.059 52.037 -0.017 0.000 0.768 71 A CB -0.053 18.936 19.000 -0.017 0.000 0.790 71 A HN -0.174 7.838 8.150 -0.011 0.131 0.478 72 G N -2.337 106.449 108.800 -0.023 0.000 2.160 72 G HA2 -0.401 3.579 3.960 -0.030 0.000 0.251 72 G HA3 -0.401 3.541 3.960 -0.030 0.000 0.251 72 G C 0.014 174.889 174.900 -0.041 0.000 1.008 72 G CA 0.158 45.240 45.100 -0.031 0.000 0.724 72 G HN -0.097 7.973 8.290 -0.019 0.209 0.514 73 A N 0.550 123.346 122.820 -0.040 0.000 1.865 73 A HA -0.171 4.115 4.320 -0.057 0.000 0.216 73 A C 0.448 177.993 177.584 -0.065 0.000 1.315 73 A CA 1.157 53.163 52.037 -0.052 0.000 0.605 73 A CB 0.285 19.258 19.000 -0.045 0.000 0.984 73 A HN -0.372 7.728 8.150 -0.031 0.032 0.470 74 A N -3.253 119.536 122.820 -0.052 0.000 1.854 74 A HA -0.147 4.127 4.320 -0.077 0.000 0.214 74 A C -0.877 176.676 177.584 -0.053 0.000 1.192 74 A CA 1.819 53.823 52.037 -0.054 0.000 0.611 74 A CB 0.632 19.617 19.000 -0.025 0.000 0.832 74 A HN -0.096 8.031 8.150 -0.037 0.000 0.442 75 K N -4.738 115.642 120.400 -0.034 0.000 2.561 75 K HA 0.073 4.361 4.320 -0.053 0.000 0.254 75 K C -1.403 175.185 176.600 -0.019 0.000 0.942 75 K CA -0.661 55.608 56.287 -0.030 0.000 0.818 75 K CB 2.309 34.806 32.500 -0.005 0.000 1.306 75 K HN -0.515 7.721 8.250 -0.023 0.000 0.435 76 G N 5.130 113.915 108.800 -0.026 0.000 3.541 76 G HA2 0.098 4.232 3.960 -0.015 0.000 0.253 76 G HA3 0.098 4.045 3.960 -0.023 0.000 0.253 76 G C -1.432 173.465 174.900 -0.006 0.000 1.017 76 G CA -0.030 45.060 45.100 -0.017 0.000 1.832 76 G HN 0.527 8.794 8.290 -0.038 0.000 0.649 77 M N 0.197 119.800 119.600 0.006 0.000 2.745 77 M HA 0.164 4.650 4.480 0.009 0.000 0.290 77 M C -1.492 174.815 176.300 0.011 0.000 1.262 77 M CA -1.724 53.586 55.300 0.016 0.000 0.795 77 M CB 3.139 35.764 32.600 0.040 0.000 1.758 77 M HN -0.645 7.589 8.290 0.007 0.060 0.461 78 T N 2.631 117.186 114.554 0.001 0.000 2.913 78 T HA 0.012 4.351 4.350 -0.018 0.000 0.297 78 T C -0.726 173.981 174.700 0.011 0.000 1.029 78 T CA 0.465 62.554 62.100 -0.019 0.000 1.104 78 T CB 0.703 69.531 68.868 -0.068 0.000 0.964 78 T HN 0.017 8.258 8.240 0.002 0.000 0.532 79 V N 3.469 123.390 119.914 0.012 0.000 2.960 79 V HA 0.245 4.447 4.120 0.138 0.000 0.315 79 V C -1.105 175.016 176.094 0.045 0.000 1.087 79 V CA -1.841 60.499 62.300 0.067 0.000 0.982 79 V CB 2.007 33.866 31.823 0.060 0.000 1.039 79 V HN 0.323 8.508 8.190 -0.009 0.000 0.437 80 S N 2.206 117.987 115.700 0.135 0.000 2.474 80 S HA 0.167 4.657 4.470 0.033 0.000 0.320 80 S C -0.386 174.270 174.600 0.094 0.000 1.067 80 S CA -1.332 56.941 58.200 0.122 0.000 1.127 80 S CB 0.428 63.818 63.200 0.317 0.000 0.971 80 S HN 0.165 8.609 8.310 0.223 0.000 0.472 81 G N 5.106 113.930 108.800 0.040 0.000 2.255 81 G HA2 -0.217 3.753 3.960 0.017 0.000 0.267 81 G HA3 -0.217 3.744 3.960 0.002 0.000 0.267 81 G C -1.102 173.810 174.900 0.021 0.000 1.177 81 G CA -0.284 44.827 45.100 0.019 0.000 1.027 81 G HN 0.257 8.559 8.290 0.020 0.000 0.437 82 D N 4.026 124.436 120.400 0.016 0.000 2.793 82 D HA -0.220 4.436 4.640 0.026 0.000 0.230 82 D C 0.429 176.726 176.300 -0.006 0.000 1.139 82 D CA -1.458 52.547 54.000 0.007 0.000 0.838 82 D CB -0.621 40.172 40.800 -0.012 0.000 1.149 82 D HN -0.255 8.123 8.370 0.013 0.000 0.526 83 P HA -0.124 4.288 4.420 -0.012 0.000 0.229 83 P C -0.219 177.069 177.300 -0.020 0.000 1.160 83 P CA 1.445 64.541 63.100 -0.006 0.000 0.777 83 P CB -0.033 31.671 31.700 0.007 0.000 0.814 84 A N -2.957 119.850 122.820 -0.022 0.000 2.308 84 A HA 0.033 4.333 4.320 -0.033 0.000 0.217 84 A C -0.577 176.977 177.584 -0.050 0.000 1.216 84 A CA -0.707 51.311 52.037 -0.032 0.000 0.864 84 A CB 0.077 19.064 19.000 -0.023 0.000 0.902 84 A HN -0.312 7.790 8.150 -0.014 0.040 0.499 85 S N -2.535 113.130 115.700 -0.057 0.000 3.368 85 S HA -0.451 4.311 4.470 -0.072 -0.335 0.470 85 S C 0.034 174.592 174.600 -0.070 0.000 0.774 85 S CA 0.362 58.514 58.200 -0.080 0.000 1.368 85 S CB -0.840 62.281 63.200 -0.132 0.000 0.978 85 S HN -0.488 7.611 8.310 -0.045 0.185 0.717 86 G N 2.207 110.974 108.800 -0.055 0.000 3.851 86 G HA2 0.090 4.020 3.960 -0.050 0.000 0.194 86 G HA3 0.090 4.025 3.960 -0.042 0.000 0.194 86 G C -2.268 172.602 174.900 -0.050 0.000 1.402 86 G CA 0.914 45.984 45.100 -0.049 0.000 0.901 86 G HN 0.322 8.973 8.290 -0.051 -0.391 0.685 87 S N 0.404 116.077 115.700 -0.045 0.000 2.653 87 S HA 0.229 4.724 4.470 -0.062 -0.062 0.268 87 S C -1.245 173.337 174.600 -0.030 0.000 1.153 87 S CA -1.086 57.086 58.200 -0.047 0.000 1.036 87 S CB 2.413 65.586 63.200 -0.046 0.000 1.103 87 S HN -0.820 7.535 8.310 -0.038 -0.068 0.466 88 A N 3.388 126.192 122.820 -0.027 0.000 2.429 88 A HA -0.072 4.256 4.320 0.013 0.000 0.242 88 A C -0.943 176.648 177.584 0.012 0.000 1.088 88 A CA 0.369 52.407 52.037 0.002 0.000 0.784 88 A CB 1.084 20.088 19.000 0.006 0.000 1.038 88 A HN 0.086 8.210 8.150 -0.043 0.000 0.501 89 T N 1.055 115.640 114.554 0.051 0.000 2.928 89 T HA 0.418 4.925 4.350 0.003 -0.155 0.296 89 T C -1.889 172.890 174.700 0.133 0.000 1.000 89 T CA -1.164 60.963 62.100 0.046 0.000 0.989 89 T CB 2.117 70.991 68.868 0.010 0.000 1.005 89 T HN -0.098 8.191 8.240 0.081 0.000 0.442 90 L N 7.387 128.662 121.223 0.087 0.000 2.307 90 L HA 0.396 4.893 4.340 0.261 0.000 0.282 90 L C -2.063 174.890 176.870 0.137 0.000 1.051 90 L CA -1.460 53.478 54.840 0.163 0.000 0.804 90 L CB 2.819 44.940 42.059 0.102 0.000 1.197 90 L HN 0.747 8.863 8.230 0.018 0.125 0.431 91 W N 5.792 127.105 121.300 0.021 0.000 2.367 91 W HA 0.134 4.811 4.660 0.028 0.000 0.329 91 W C -0.936 175.610 176.519 0.045 0.000 1.066 91 W CA -0.843 56.519 57.345 0.029 0.000 1.435 91 W CB -0.511 28.962 29.460 0.022 0.000 1.296 91 W HN 0.592 9.080 8.180 0.513 0.000 0.401 92 N N 6.083 124.882 118.700 0.165 0.000 2.420 92 N HA 0.103 4.947 4.740 0.174 0.000 0.249 92 N C -0.181 175.437 175.510 0.181 0.000 1.033 92 N CA 0.241 53.386 53.050 0.159 0.000 0.944 92 N CB 1.049 39.606 38.487 0.117 0.000 1.113 92 N HN -0.237 8.179 8.380 0.059 0.000 0.502 93 S N 4.931 120.765 115.700 0.222 0.000 2.338 93 S HA -0.269 4.306 4.470 0.174 0.000 0.218 93 S C 1.090 175.808 174.600 0.196 0.000 1.032 93 S CA 2.803 61.130 58.200 0.212 0.000 0.999 93 S CB 0.287 63.632 63.200 0.242 0.000 0.905 93 S HN 0.356 8.802 8.310 0.227 0.000 0.439 94 W N -0.664 120.663 121.300 0.045 0.000 2.379 94 W HA -0.051 4.629 4.660 0.033 0.000 0.307 94 W C 0.256 176.794 176.519 0.031 0.000 1.200 94 W CA 1.121 58.487 57.345 0.034 0.000 1.297 94 W CB -0.670 28.807 29.460 0.027 0.000 1.140 94 W HN -0.020 8.481 8.180 0.536 0.000 0.507 95 G N -3.613 105.348 108.800 0.268 0.000 2.961 95 G HA2 -0.027 4.028 3.960 0.158 0.000 0.150 95 G HA3 -0.027 4.025 3.960 0.153 0.000 0.150 95 G C -1.172 173.785 174.900 0.095 0.000 1.864 95 G CA -0.360 44.837 45.100 0.162 0.000 0.992 95 G HN -0.530 7.939 8.290 0.298 0.000 0.458 96 G N -2.241 106.597 108.800 0.062 0.000 2.830 96 G HA2 0.264 4.224 3.960 -0.000 0.000 0.177 96 G HA3 0.264 4.389 3.960 -0.007 -0.170 0.177 96 G C -1.904 172.965 174.900 -0.052 0.000 1.649 96 G CA 0.373 45.475 45.100 0.003 0.000 0.867 96 G HN -0.362 7.973 8.290 0.075 0.000 0.780 97 Q N 0.314 120.065 119.800 -0.081 0.000 2.397 97 Q HA 0.746 5.097 4.340 -0.185 -0.122 0.275 97 Q C -1.989 173.962 176.000 -0.082 0.000 1.090 97 Q CA -0.949 54.763 55.803 -0.152 0.000 0.809 97 Q CB 5.024 33.615 28.738 -0.245 0.000 1.362 97 Q HN -0.429 7.810 8.270 -0.052 0.000 0.431 98 I N 1.289 121.810 120.570 -0.082 0.000 2.730 98 I HA 0.760 5.101 4.170 -0.048 -0.199 0.298 98 I C -1.703 174.380 176.117 -0.056 0.000 1.089 98 I CA -2.006 59.267 61.300 -0.045 0.000 1.041 98 I CB 4.644 42.647 38.000 0.004 0.000 1.235 98 I HN 0.517 8.654 8.210 -0.122 0.000 0.423 99 V N 6.895 126.777 119.914 -0.052 0.000 2.419 99 V HA 0.449 4.704 4.120 -0.037 -0.157 0.287 99 V C -1.264 174.807 176.094 -0.039 0.000 1.017 99 V CA -1.606 60.667 62.300 -0.045 0.000 0.844 99 V CB 1.624 33.415 31.823 -0.052 0.000 1.011 99 V HN 0.686 8.842 8.190 -0.057 0.000 0.429 100 V N 4.677 124.573 119.914 -0.030 0.000 2.406 100 V HA 0.528 4.742 4.120 -0.032 -0.113 0.272 100 V C -2.439 173.613 176.094 -0.069 0.000 1.043 100 V CA -2.567 59.712 62.300 -0.035 0.000 0.915 100 V CB 0.055 31.872 31.823 -0.010 0.000 0.988 100 V HN 0.575 8.647 8.190 -0.020 0.106 0.466 101 A N 5.681 128.442 122.820 -0.099 0.000 2.427 101 A HA 0.609 4.842 4.320 -0.145 0.000 0.298 101 A C -3.010 174.429 177.584 -0.241 0.000 1.036 101 A CA -2.727 49.227 52.037 -0.139 0.000 0.701 101 A CB 2.828 21.778 19.000 -0.083 0.000 1.250 101 A HN 0.947 9.052 8.150 -0.075 0.000 0.412 102 P HA 0.114 4.062 4.420 -0.787 0.000 0.274 102 P C -1.702 175.482 177.300 -0.193 0.000 1.231 102 P CA -0.523 62.271 63.100 -0.510 0.000 0.790 102 P CB 0.671 32.020 31.700 -0.586 0.000 0.951 103 D N 0.330 120.679 120.400 -0.086 0.000 2.846 103 D HA 0.200 4.836 4.640 -0.007 0.000 0.279 103 D C -1.253 175.088 176.300 0.070 0.000 1.222 103 D CA -0.030 53.976 54.000 0.011 0.000 0.769 103 D CB 0.484 41.306 40.800 0.037 0.000 1.299 103 D HN 0.420 8.746 8.370 -0.074 0.000 0.537 104 T N 0.049 114.641 114.554 0.063 0.000 2.910 104 T HA 0.189 4.614 4.350 0.125 0.000 0.323 104 T C -0.944 173.794 174.700 0.063 0.000 1.091 104 T CA -0.910 61.247 62.100 0.096 0.000 0.960 104 T CB -0.416 68.527 68.868 0.125 0.000 1.024 104 T HN -0.245 8.012 8.240 0.027 0.000 0.509 105 A N 5.846 128.700 122.820 0.056 0.000 2.497 105 A HA 0.204 4.542 4.320 0.031 0.000 0.280 105 A C -0.348 177.254 177.584 0.031 0.000 1.065 105 A CA 0.682 52.741 52.037 0.037 0.000 0.781 105 A CB 1.145 20.163 19.000 0.030 0.000 1.289 105 A HN -0.228 7.962 8.150 0.068 0.000 0.415 106 G N 2.097 110.909 108.800 0.020 0.000 2.734 106 G HA2 -0.145 3.817 3.960 0.002 0.000 0.277 106 G HA3 -0.145 3.823 3.960 0.012 0.000 0.277 106 G C -0.409 174.498 174.900 0.012 0.000 1.099 106 G CA -0.608 44.499 45.100 0.011 0.000 1.218 106 G HN 0.062 8.362 8.290 0.017 0.000 0.554 107 G N -0.111 108.689 108.800 0.000 0.000 2.537 107 G HA2 0.859 4.825 3.960 0.011 0.000 0.323 107 G HA3 0.859 4.813 3.960 -0.009 0.000 0.323 107 G C 0.233 175.109 174.900 -0.040 0.000 1.207 107 G CA 0.128 45.224 45.100 -0.008 0.000 0.976 107 G HN 0.162 8.446 8.290 -0.009 0.000 0.487 108 T N -3.272 111.256 114.554 -0.044 0.000 3.336 108 T HA 0.085 4.393 4.350 -0.070 0.000 0.273 108 T C 0.695 175.352 174.700 -0.071 0.000 0.932 108 T CA 0.605 62.673 62.100 -0.054 0.000 0.995 108 T CB 1.605 70.460 68.868 -0.022 0.000 1.213 108 T HN 0.357 8.585 8.240 -0.021 0.000 0.502 109 G N 0.952 109.737 108.800 -0.026 0.000 4.956 109 G HA2 0.115 4.076 3.960 0.002 0.000 0.290 109 G HA3 0.115 4.112 3.960 0.062 0.000 0.290 109 G C -1.573 173.421 174.900 0.156 0.000 1.352 109 G CA -0.443 44.678 45.100 0.035 0.000 0.983 109 G HN -0.524 7.767 8.290 0.002 0.000 0.581 110 F N -2.809 117.156 119.950 0.025 0.000 3.067 110 F HA -0.516 4.033 4.527 0.036 0.000 0.279 110 F C -1.843 173.977 175.800 0.033 0.000 0.945 110 F CA -0.047 57.970 58.000 0.030 0.000 0.948 110 F CB -1.020 37.994 39.000 0.024 0.000 0.898 110 F HN -0.069 8.076 8.300 -0.257 0.000 0.746 111 N N 0.135 118.930 118.700 0.158 0.000 2.414 111 N HA -0.035 4.779 4.740 0.124 0.000 0.256 111 N C -1.271 174.323 175.510 0.140 0.000 1.029 111 N CA -0.146 52.978 53.050 0.124 0.000 0.948 111 N CB 0.525 39.060 38.487 0.080 0.000 1.102 111 N HN -0.346 8.089 8.380 0.092 0.000 0.496 112 N N 3.600 122.394 118.700 0.157 0.000 2.430 112 N HA 0.115 4.998 4.740 0.238 0.000 0.292 112 N C -0.765 174.902 175.510 0.263 0.000 1.051 112 N CA -0.926 52.265 53.050 0.234 0.000 0.917 112 N CB 2.870 41.529 38.487 0.288 0.000 1.164 112 N HN -0.018 8.434 8.380 0.121 0.000 0.484 113 G N 0.825 109.818 108.800 0.322 0.000 2.415 113 G HA2 0.310 4.679 3.960 0.278 0.000 0.317 113 G HA3 0.310 4.489 3.960 0.213 -0.091 0.317 113 G C -2.186 172.996 174.900 0.470 0.000 1.152 113 G CA -0.626 44.661 45.100 0.312 0.000 0.956 113 G HN 0.253 8.718 8.290 0.293 0.000 0.458 114 F N 5.868 125.892 119.950 0.123 0.000 2.443 114 F HA 0.451 5.019 4.527 0.068 0.000 0.335 114 F C -0.997 174.867 175.800 0.106 0.000 1.104 114 F CA -3.060 54.995 58.000 0.093 0.000 1.013 114 F CB 3.097 42.139 39.000 0.070 0.000 1.136 114 F HN 0.682 9.299 8.300 0.528 0.000 0.470 115 T N 2.196 116.845 114.554 0.159 0.000 2.815 115 T HA 0.684 5.370 4.350 0.175 -0.231 0.289 115 T C -1.027 173.702 174.700 0.050 0.000 1.000 115 T CA -1.365 60.802 62.100 0.112 0.000 0.958 115 T CB 1.075 69.981 68.868 0.062 0.000 0.944 115 T HN 1.034 9.292 8.240 0.030 0.000 0.442 116 I N 8.013 128.610 120.570 0.045 0.000 2.437 116 I HA 0.517 4.898 4.170 -0.035 -0.233 0.279 116 I C -0.871 175.199 176.117 -0.080 0.000 1.028 116 I CA -1.164 60.113 61.300 -0.040 0.000 1.142 116 I CB 2.250 40.199 38.000 -0.084 0.000 1.266 116 I HN 1.043 9.315 8.210 0.104 0.000 0.461 117 T N 10.553 125.070 114.554 -0.062 0.000 2.907 117 T HA 0.165 4.633 4.350 -0.057 -0.152 0.298 117 T C -0.654 173.994 174.700 -0.087 0.000 1.017 117 T CA 0.012 62.073 62.100 -0.064 0.000 1.118 117 T CB 1.016 69.857 68.868 -0.046 0.000 0.948 117 T HN 0.717 8.927 8.240 -0.050 0.000 0.531 118 T N 5.728 120.238 114.554 -0.073 0.000 2.991 118 T HA 0.541 5.034 4.350 -0.024 -0.157 0.303 118 T C -1.957 172.751 174.700 0.014 0.000 1.015 118 T CA -1.481 60.600 62.100 -0.030 0.000 1.007 118 T CB 2.251 71.093 68.868 -0.043 0.000 1.034 118 T HN 0.769 8.867 8.240 -0.059 0.107 0.446 119 N N 7.692 126.401 118.700 0.015 0.000 2.617 119 N HA 0.522 5.274 4.740 0.020 0.000 0.263 119 N C -0.715 174.809 175.510 0.024 0.000 1.074 119 N CA -0.622 52.434 53.050 0.010 0.000 0.841 119 N CB 1.626 40.099 38.487 -0.023 0.000 1.221 119 N HN 0.404 8.787 8.380 0.005 0.000 0.529 120 K N -0.715 119.715 120.400 0.049 0.000 2.469 120 K HA -0.031 4.312 4.320 0.038 0.000 0.143 120 K C -1.218 175.422 176.600 0.067 0.000 2.062 120 K CA 1.202 57.524 56.287 0.057 0.000 1.292 120 K CB 0.337 32.886 32.500 0.081 0.000 2.267 120 K HN -0.253 8.030 8.250 0.054 0.000 0.535 121 V N 5.419 125.384 119.914 0.084 0.000 2.546 121 V HA -0.124 4.049 4.120 0.089 0.000 0.279 121 V C -1.239 174.890 176.094 0.060 0.000 0.968 121 V CA -0.544 61.806 62.300 0.084 0.000 1.157 121 V CB -1.446 30.440 31.823 0.104 0.000 0.938 121 V HN 0.122 8.372 8.190 0.100 0.000 0.464 122 P HA 0.182 4.621 4.420 0.032 0.000 0.293 122 P C 0.603 177.925 177.300 0.037 0.000 1.298 122 P CA -1.127 61.996 63.100 0.039 0.000 0.757 122 P CB 1.167 32.889 31.700 0.037 0.000 1.262 123 Q N 0.802 120.619 119.800 0.029 0.000 2.096 123 Q HA -0.349 4.007 4.340 0.027 0.000 0.204 123 Q C 1.996 178.015 176.000 0.031 0.000 0.982 123 Q CA 4.039 59.858 55.803 0.027 0.000 0.850 123 Q CB -0.626 28.124 28.738 0.021 0.000 0.901 123 Q HN 0.621 8.906 8.270 0.025 0.000 0.422 124 S N -1.315 114.405 115.700 0.033 0.000 2.370 124 S HA -0.397 4.092 4.470 0.032 0.000 0.226 124 S C 1.118 175.744 174.600 0.042 0.000 1.033 124 S CA 3.030 61.252 58.200 0.036 0.000 1.011 124 S CB -0.681 62.542 63.200 0.038 0.000 0.852 124 S HN 0.509 8.838 8.310 0.032 0.000 0.457 125 A N 0.539 123.388 122.820 0.049 0.000 2.016 125 A HA -0.116 4.237 4.320 0.055 0.000 0.217 125 A C 1.166 178.784 177.584 0.056 0.000 1.162 125 A CA 1.858 53.929 52.037 0.057 0.000 0.662 125 A CB -0.495 18.545 19.000 0.067 0.000 0.812 125 A HN -0.189 7.990 8.150 0.049 0.000 0.450 126 c N -2.132 116.497 118.600 0.049 0.000 2.403 126 c HA -0.375 4.226 4.570 0.052 0.000 0.279 126 c C 1.331 175.445 174.090 0.040 0.000 1.269 126 c CA 2.875 59.231 56.329 0.045 0.000 1.774 126 c CB -1.970 40.561 42.510 0.035 0.000 1.993 126 c HN 0.497 8.561 8.230 0.046 0.194 0.496 127 V N 1.107 121.044 119.914 0.037 0.000 2.341 127 V HA -0.304 3.834 4.120 0.030 0.000 0.240 127 V C 2.272 178.389 176.094 0.038 0.000 1.035 127 V CA 3.262 65.582 62.300 0.034 0.000 1.033 127 V CB -0.749 31.091 31.823 0.029 0.000 0.678 127 V HN -0.616 7.570 8.190 0.038 0.027 0.464 128 S N 1.437 117.163 115.700 0.043 0.000 2.359 128 S HA -0.383 4.112 4.470 0.041 0.000 0.224 128 S C 2.477 177.109 174.600 0.052 0.000 1.035 128 S CA 3.802 62.029 58.200 0.045 0.000 1.018 128 S CB -0.130 63.098 63.200 0.048 0.000 0.876 128 S HN -0.654 7.682 8.310 0.042 0.000 0.448 129 I N 0.174 120.781 120.570 0.061 0.000 2.163 129 I HA -0.415 3.804 4.170 0.082 0.000 0.243 129 I C 1.697 177.858 176.117 0.074 0.000 1.085 129 I CA 2.521 63.869 61.300 0.080 0.000 1.347 129 I CB -1.306 36.757 38.000 0.103 0.000 1.044 129 I HN 0.578 8.709 8.210 0.061 0.115 0.408 130 S N 0.487 116.220 115.700 0.055 0.000 2.356 130 S HA -0.364 4.127 4.470 0.036 0.000 0.223 130 S C 2.083 176.705 174.600 0.037 0.000 1.032 130 S CA 3.957 62.180 58.200 0.039 0.000 1.005 130 S CB -0.331 62.887 63.200 0.029 0.000 0.867 130 S HN -0.524 7.817 8.310 0.053 0.000 0.449 131 T N 3.601 118.178 114.554 0.038 0.000 2.699 131 T HA -0.369 3.999 4.350 0.030 0.000 0.268 131 T C 2.188 176.913 174.700 0.043 0.000 1.036 131 T CA 4.903 67.024 62.100 0.036 0.000 1.147 131 T CB -0.229 68.660 68.868 0.035 0.000 0.862 131 T HN 0.350 8.502 8.240 0.039 0.112 0.446 132 G N -0.623 108.209 108.800 0.054 0.000 2.408 132 G HA2 -0.147 3.848 3.960 0.059 0.000 0.215 132 G HA3 -0.147 3.856 3.960 0.072 0.000 0.215 132 G C 1.210 176.158 174.900 0.080 0.000 1.156 132 G CA 1.158 46.298 45.100 0.066 0.000 0.793 132 G HN -0.172 8.147 8.290 0.055 0.005 0.535 133 M N 2.138 121.786 119.600 0.080 0.000 2.374 133 M HA -0.299 4.242 4.480 0.102 0.000 0.264 133 M C 0.708 177.027 176.300 0.033 0.000 1.067 133 M CA 2.333 57.672 55.300 0.065 0.000 1.103 133 M CB 0.095 32.714 32.600 0.032 0.000 1.402 133 M HN 0.365 8.589 8.290 0.076 0.112 0.444 134 S N -1.768 113.950 115.700 0.030 0.000 2.436 134 S HA -0.161 4.314 4.470 0.009 0.000 0.228 134 S C 2.105 176.719 174.600 0.023 0.000 1.014 134 S CA 2.331 60.542 58.200 0.019 0.000 0.950 134 S CB 0.207 63.418 63.200 0.018 0.000 0.784 134 S HN 0.287 8.397 8.310 0.037 0.223 0.504 135 R N 0.476 120.996 120.500 0.035 0.000 2.237 135 R HA -0.094 4.263 4.340 0.028 0.000 0.219 135 R C 0.788 177.110 176.300 0.037 0.000 1.080 135 R CA 1.765 57.887 56.100 0.036 0.000 0.995 135 R CB -0.376 29.951 30.300 0.044 0.000 0.875 135 R HN -0.567 7.704 8.270 0.042 0.024 0.462 136 S N -2.280 113.444 115.700 0.040 0.000 2.686 136 S HA 0.166 4.652 4.470 0.027 0.000 0.223 136 S C 0.447 175.058 174.600 0.018 0.000 0.885 136 S CA -0.982 57.240 58.200 0.038 0.000 1.115 136 S CB 0.261 63.502 63.200 0.067 0.000 1.459 136 S HN -0.732 7.542 8.310 0.041 0.061 0.444 137 G N 1.506 110.307 108.800 0.002 0.000 2.681 137 G HA2 -0.296 3.760 3.960 -0.025 0.000 0.220 137 G HA3 -0.296 3.653 3.960 -0.018 0.000 0.220 137 G C 0.212 175.089 174.900 -0.038 0.000 1.210 137 G CA 1.388 46.477 45.100 -0.020 0.000 0.783 137 G HN -0.767 7.527 8.290 0.007 0.000 0.609 138 G N 0.780 109.562 108.800 -0.031 0.000 2.066 138 G HA2 -0.328 3.610 3.960 -0.035 0.000 0.238 138 G HA3 -0.328 3.611 3.960 -0.035 0.000 0.238 138 G C -0.323 174.541 174.900 -0.061 0.000 0.641 138 G CA 0.247 45.324 45.100 -0.040 0.000 1.049 138 G HN 0.086 8.363 8.290 -0.021 0.000 0.369 139 T N -3.139 111.378 114.554 -0.061 0.000 2.716 139 T HA -0.305 3.988 4.350 -0.095 0.000 0.335 139 T C -0.620 174.041 174.700 -0.065 0.000 1.081 139 T CA 0.674 62.731 62.100 -0.071 0.000 1.073 139 T CB 0.848 69.682 68.868 -0.057 0.000 0.993 139 T HN -0.629 7.580 8.240 -0.050 0.000 0.547 140 S N 0.046 115.712 115.700 -0.058 0.000 1.946 140 S HA 0.035 4.489 4.470 -0.026 0.000 0.223 140 S C -1.338 173.261 174.600 -0.002 0.000 0.832 140 S CA 0.475 58.656 58.200 -0.032 0.000 1.453 140 S CB 1.455 64.628 63.200 -0.045 0.000 0.947 140 S HN -0.014 8.260 8.310 -0.060 0.000 0.408 141 G N 0.133 108.925 108.800 -0.013 0.000 4.340 141 G HA2 0.065 4.034 3.960 0.014 0.000 0.232 141 G HA3 0.065 4.049 3.960 0.040 0.000 0.232 141 G C -1.571 173.320 174.900 -0.014 0.000 3.572 141 G CA 0.062 45.168 45.100 0.011 0.000 0.648 141 G HN -0.426 7.832 8.290 -0.053 0.000 0.221 142 I N 2.033 122.573 120.570 -0.050 0.000 2.322 142 I HA -0.018 4.303 4.170 -0.118 -0.222 0.292 142 I C -1.117 174.993 176.117 -0.012 0.000 1.060 142 I CA -0.038 61.214 61.300 -0.079 0.000 1.309 142 I CB 0.423 38.351 38.000 -0.121 0.000 1.415 142 I HN -0.740 7.351 8.210 -0.043 0.094 0.492 143 K N 8.157 128.546 120.400 -0.019 0.000 2.464 143 K HA 0.354 4.735 4.320 -0.006 -0.065 0.252 143 K C -0.948 175.632 176.600 -0.033 0.000 1.000 143 K CA -1.440 54.836 56.287 -0.019 0.000 0.951 143 K CB 0.941 33.428 32.500 -0.022 0.000 1.183 143 K HN -0.347 7.882 8.250 -0.034 0.000 0.445 144 I N 3.603 124.152 120.570 -0.035 0.000 3.021 144 I HA 0.199 4.483 4.170 -0.022 -0.127 0.303 144 I C 1.114 177.200 176.117 -0.053 0.000 1.044 144 I CA -2.190 59.091 61.300 -0.032 0.000 1.266 144 I CB 0.575 38.569 38.000 -0.011 0.000 1.447 144 I HN -0.418 7.773 8.210 -0.032 0.000 0.593 145 N N 4.468 123.145 118.700 -0.038 0.000 2.374 145 N HA -0.259 4.456 4.740 -0.042 0.000 0.269 145 N C 0.748 176.222 175.510 -0.059 0.000 1.310 145 N CA 1.660 54.685 53.050 -0.041 0.000 0.877 145 N CB 0.083 38.554 38.487 -0.026 0.000 1.096 145 N HN -0.055 8.311 8.380 -0.023 0.000 0.484 146 G N 1.604 110.363 108.800 -0.068 0.000 2.337 146 G HA2 -0.482 3.430 3.960 -0.081 0.000 0.290 146 G HA3 -0.482 3.439 3.960 -0.065 0.000 0.290 146 G C -0.238 174.582 174.900 -0.134 0.000 1.003 146 G CA 0.844 45.894 45.100 -0.083 0.000 0.825 146 G HN 0.327 8.581 8.290 -0.060 0.000 0.509 147 N N -1.638 116.951 118.700 -0.185 0.000 2.433 147 N HA 0.009 4.485 4.740 -0.441 0.000 0.270 147 N C -1.852 173.360 175.510 -0.497 0.000 1.354 147 N CA -1.241 51.599 53.050 -0.350 0.000 0.889 147 N CB 0.966 39.343 38.487 -0.184 0.000 1.285 147 N HN 0.078 8.239 8.380 -0.139 0.135 0.503 148 N N 0.605 119.115 118.700 -0.317 0.000 2.211 148 N HA -0.273 4.402 4.740 -0.109 0.000 0.283 148 N C -1.479 173.921 175.510 -0.182 0.000 1.393 148 N CA 1.621 54.557 53.050 -0.191 0.000 0.954 148 N CB -0.533 37.888 38.487 -0.111 0.000 1.349 148 N HN -0.127 8.047 8.380 -0.236 0.064 0.491 149 H N 4.295 123.354 119.070 -0.019 0.000 3.038 149 H HA 0.195 4.741 4.556 -0.017 0.000 0.289 149 H C -0.541 174.772 175.328 -0.025 0.000 1.510 149 H CA -1.206 54.829 56.048 -0.021 0.000 1.227 149 H CB 3.872 33.620 29.762 -0.024 0.000 1.880 149 H HN -0.655 7.637 8.280 0.021 0.000 0.594 150 T N -3.695 110.925 114.554 0.109 0.000 3.525 150 T HA 0.037 4.384 4.350 0.023 0.017 0.286 150 T C 0.127 174.820 174.700 -0.011 0.000 0.944 150 T CA 2.079 64.198 62.100 0.030 0.000 1.063 150 T CB 0.839 69.721 68.868 0.023 0.000 1.179 150 T HN 0.103 8.398 8.240 0.092 0.000 0.493 151 D N 3.857 124.235 120.400 -0.036 0.000 2.323 151 D HA -0.050 4.559 4.640 -0.052 0.000 0.239 151 D C -1.013 175.243 176.300 -0.072 0.000 1.129 151 D CA 0.564 54.526 54.000 -0.062 0.000 0.865 151 D CB -1.108 39.645 40.800 -0.078 0.000 0.913 151 D HN 0.132 8.478 8.370 -0.040 0.000 0.517 152 A N 0.959 123.754 122.820 -0.041 0.000 2.505 152 A HA -0.122 4.173 4.320 -0.041 0.000 0.271 152 A C -0.505 177.058 177.584 -0.035 0.000 1.112 152 A CA 0.736 52.761 52.037 -0.019 0.000 0.781 152 A CB 0.022 19.056 19.000 0.056 0.000 1.059 152 A HN -0.239 7.798 8.150 -0.010 0.107 0.508 153 K N 5.483 125.862 120.400 -0.035 0.000 2.268 153 K HA 0.150 4.446 4.320 -0.040 0.000 0.276 153 K C -1.193 175.395 176.600 -0.020 0.000 1.080 153 K CA -1.216 55.052 56.287 -0.033 0.000 0.910 153 K CB 0.009 32.489 32.500 -0.033 0.000 1.163 153 K HN 0.162 8.388 8.250 -0.039 0.000 0.465 154 V N 3.443 123.344 119.914 -0.021 0.000 2.417 154 V HA 0.345 4.463 4.120 -0.003 0.000 0.291 154 V C -1.299 174.793 176.094 -0.004 0.000 1.024 154 V CA -2.177 60.118 62.300 -0.009 0.000 0.861 154 V CB 1.451 33.268 31.823 -0.010 0.000 0.985 154 V HN -0.000 8.169 8.190 -0.034 0.000 0.436 155 T N 1.171 115.728 114.554 0.004 0.000 2.804 155 T HA 0.261 4.617 4.350 0.010 0.000 0.290 155 T C 0.303 175.011 174.700 0.014 0.000 1.099 155 T CA -2.474 59.631 62.100 0.008 0.000 1.011 155 T CB 3.034 71.905 68.868 0.005 0.000 1.291 155 T HN -0.143 8.100 8.240 0.005 0.000 0.523 156 A N 1.161 123.991 122.820 0.016 0.000 1.858 156 A HA -0.223 4.110 4.320 0.021 0.000 0.216 156 A C 1.718 179.310 177.584 0.015 0.000 1.190 156 A CA 3.454 55.502 52.037 0.018 0.000 0.617 156 A CB -0.148 18.863 19.000 0.018 0.000 0.827 156 A HN 0.705 8.864 8.150 0.015 0.000 0.443 157 E N -2.009 118.198 120.200 0.012 0.000 2.153 157 E HA -0.304 4.053 4.350 0.010 0.000 0.194 157 E C 2.246 178.852 176.600 0.009 0.000 0.988 157 E CA 2.313 58.718 56.400 0.010 0.000 0.811 157 E CB -0.594 29.110 29.700 0.008 0.000 0.746 157 E HN -0.490 7.877 8.360 0.011 0.000 0.466 158 I N 0.689 121.265 120.570 0.009 0.000 2.193 158 I HA -0.355 3.820 4.170 0.008 0.000 0.240 158 I C 1.445 177.569 176.117 0.012 0.000 1.084 158 I CA 1.440 62.745 61.300 0.009 0.000 1.365 158 I CB -0.543 37.461 38.000 0.007 0.000 1.064 158 I HN -0.662 7.461 8.210 0.009 0.092 0.410 159 A N -1.224 121.605 122.820 0.014 0.000 2.070 159 A HA -0.233 4.097 4.320 0.017 0.000 0.220 159 A C 2.602 180.196 177.584 0.017 0.000 1.159 159 A CA 2.726 54.774 52.037 0.017 0.000 0.656 159 A CB -0.718 18.295 19.000 0.022 0.000 0.800 159 A HN 0.435 8.481 8.150 0.014 0.113 0.453 160 S N -2.915 112.794 115.700 0.015 0.000 2.423 160 S HA -0.325 4.154 4.470 0.015 0.000 0.231 160 S C 1.021 175.628 174.600 0.012 0.000 1.014 160 S CA 2.712 60.920 58.200 0.014 0.000 0.965 160 S CB -0.041 63.166 63.200 0.013 0.000 0.785 160 S HN -0.148 8.042 8.310 0.014 0.129 0.495 161 S N 0.789 116.496 115.700 0.011 0.000 2.591 161 S HA 0.015 4.490 4.470 0.009 0.000 0.235 161 S C 1.460 176.066 174.600 0.010 0.000 1.074 161 S CA 1.475 59.681 58.200 0.010 0.000 0.925 161 S CB 0.877 64.082 63.200 0.008 0.000 0.818 161 S HN -0.389 7.776 8.310 0.011 0.151 0.535 162 E N 1.089 121.296 120.200 0.012 0.000 2.070 162 E HA -0.217 4.140 4.350 0.012 0.000 0.197 162 E C 0.344 176.952 176.600 0.012 0.000 1.004 162 E CA 2.048 58.455 56.400 0.013 0.000 0.805 162 E CB 0.384 30.093 29.700 0.015 0.000 0.744 162 E HN 0.091 8.349 8.360 0.012 0.109 0.451 163 c N 0.236 118.844 118.600 0.013 0.000 2.514 163 c HA 0.067 4.644 4.570 0.012 0.000 0.392 163 c C 0.108 174.205 174.090 0.011 0.000 1.294 163 c CA -0.327 56.010 56.329 0.013 0.000 1.957 163 c CB -0.272 42.248 42.510 0.016 0.000 2.541 163 c HN -0.596 7.642 8.230 0.014 0.000 0.569 164 T N 4.072 118.632 114.554 0.009 0.000 2.856 164 T HA -0.124 4.231 4.350 0.008 0.000 0.329 164 T C 1.460 176.165 174.700 0.009 0.000 1.094 164 T CA 0.777 62.882 62.100 0.008 0.000 1.112 164 T CB 0.525 69.397 68.868 0.007 0.000 1.009 164 T HN 0.117 8.363 8.240 0.009 0.000 0.550 165 A N 3.649 126.474 122.820 0.008 0.000 1.894 165 A HA -0.280 4.045 4.320 0.009 0.000 0.220 165 A C -0.010 177.580 177.584 0.009 0.000 1.237 165 A CA 2.337 54.379 52.037 0.008 0.000 0.660 165 A CB 0.092 19.096 19.000 0.007 0.000 0.835 165 A HN 0.311 8.465 8.150 0.007 0.000 0.461 166 D N -4.041 116.364 120.400 0.009 0.000 2.414 166 D HA -0.003 4.644 4.640 0.011 0.000 0.187 166 D C -1.891 174.414 176.300 0.008 0.000 1.255 166 D CA 0.262 54.268 54.000 0.009 0.000 0.825 166 D CB 0.437 41.243 40.800 0.010 0.000 1.912 166 D HN -0.432 7.942 8.370 0.008 0.000 0.530 167 N N 5.672 124.377 118.700 0.008 0.000 2.497 167 N HA 0.274 5.017 4.740 0.005 0.000 0.284 167 N C 0.374 175.887 175.510 0.006 0.000 1.459 167 N CA -1.083 51.971 53.050 0.006 0.000 0.899 167 N CB -0.013 38.477 38.487 0.005 0.000 1.316 167 N HN 0.283 8.668 8.380 0.009 0.000 0.500 168 G N 1.527 110.331 108.800 0.007 0.000 2.952 168 G HA2 -0.519 3.446 3.960 0.008 0.000 0.346 168 G HA3 -0.519 3.444 3.960 0.005 0.000 0.346 168 G C 0.147 175.051 174.900 0.008 0.000 1.191 168 G CA 1.378 46.482 45.100 0.007 0.000 0.961 168 G HN -0.447 7.958 8.290 0.008 -0.111 0.588 169 R N 6.023 126.526 120.500 0.005 0.000 3.070 169 R HA 0.167 4.512 4.340 0.008 0.000 0.252 169 R C -0.642 175.660 176.300 0.004 0.000 1.370 169 R CA -1.127 54.976 56.100 0.005 0.000 1.482 169 R CB -0.617 29.683 30.300 0.001 0.000 1.220 169 R HN 0.029 8.301 8.270 0.003 0.000 0.622 170 T N 1.382 115.939 114.554 0.006 0.000 2.855 170 T HA -0.121 4.231 4.350 0.003 0.000 0.322 170 T C 0.842 175.543 174.700 0.003 0.000 1.088 170 T CA 0.325 62.428 62.100 0.005 0.000 1.104 170 T CB 0.629 69.501 68.868 0.008 0.000 0.996 170 T HN -0.359 7.887 8.240 0.009 0.000 0.549 171 G N 1.527 110.327 108.800 0.000 0.000 2.464 171 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.231 171 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.231 171 G C 0.079 174.978 174.900 -0.002 0.000 1.267 171 G CA -0.235 44.863 45.100 -0.003 0.000 0.863 171 G HN 0.102 8.392 8.290 -0.000 0.000 0.559 172 T N -1.418 113.132 114.554 -0.006 0.000 2.750 172 T HA -0.335 4.015 4.350 0.001 0.000 0.277 172 T C -0.728 173.971 174.700 -0.002 0.000 0.996 172 T CA 0.517 62.614 62.100 -0.005 0.000 1.195 172 T CB -0.456 68.403 68.868 -0.014 0.000 0.963 172 T HN -0.182 8.053 8.240 -0.009 0.000 0.516 173 N N 7.316 126.021 118.700 0.009 0.000 2.663 173 N HA 0.052 4.795 4.740 0.006 0.000 0.250 173 N C -0.813 174.705 175.510 0.013 0.000 1.129 173 N CA -0.196 52.862 53.050 0.013 0.000 0.995 173 N CB 0.129 38.631 38.487 0.025 0.000 1.324 173 N HN 0.375 8.763 8.380 0.014 0.000 0.512 174 T N 5.325 119.878 114.554 -0.002 0.000 2.752 174 T HA -0.076 4.393 4.350 -0.005 -0.123 0.295 174 T C -1.812 172.885 174.700 -0.006 0.000 0.923 174 T CA 1.396 63.491 62.100 -0.009 0.000 1.112 174 T CB -0.096 68.758 68.868 -0.023 0.000 0.884 174 T HN -0.269 7.966 8.240 -0.008 0.000 0.525 175 L N 8.322 129.547 121.223 0.002 0.000 2.372 175 L HA 0.365 4.870 4.340 -0.010 -0.171 0.274 175 L C -1.972 174.892 176.870 -0.011 0.000 0.988 175 L CA -0.627 54.214 54.840 0.002 0.000 0.833 175 L CB 3.681 45.761 42.059 0.035 0.000 1.236 175 L HN 0.517 8.752 8.230 0.007 0.000 0.410 176 V N 5.247 125.151 119.914 -0.017 0.000 2.432 176 V HA 0.161 4.413 4.120 -0.009 -0.137 0.275 176 V C -1.747 174.361 176.094 0.023 0.000 1.043 176 V CA -0.656 61.643 62.300 -0.002 0.000 0.925 176 V CB 1.366 33.188 31.823 -0.002 0.000 0.985 176 V HN 0.715 8.780 8.190 -0.023 0.111 0.466 177 F N 9.330 129.230 119.950 -0.082 0.000 2.415 177 F HA 0.269 4.810 4.527 0.024 0.000 0.348 177 F C -2.232 173.595 175.800 0.046 0.000 1.119 177 F CA -1.510 56.478 58.000 -0.021 0.000 1.069 177 F CB 2.967 41.905 39.000 -0.104 0.000 1.124 177 F HN 0.401 8.663 8.300 0.109 0.104 0.472 178 N N 5.475 124.419 118.700 0.406 0.000 2.362 178 N HA 0.439 5.607 4.740 0.342 -0.224 0.298 178 N C -1.892 173.911 175.510 0.489 0.000 1.048 178 N CA -1.104 52.161 53.050 0.359 0.000 0.858 178 N CB 2.959 41.546 38.487 0.166 0.000 1.218 178 N HN 0.303 8.793 8.380 0.183 0.000 0.488 179 Y N 4.819 125.280 120.300 0.268 0.000 2.327 179 Y HA 0.141 4.826 4.550 0.225 0.000 0.325 179 Y C -2.177 173.801 175.900 0.130 0.000 0.999 179 Y CA -0.438 57.777 58.100 0.193 0.000 1.195 179 Y CB 3.450 41.968 38.460 0.098 0.000 1.132 179 Y HN 0.846 9.399 8.280 0.455 0.000 0.455 180 N N 5.969 124.711 118.700 0.069 0.000 2.498 180 N HA 0.321 5.328 4.740 0.139 -0.184 0.287 180 N C 0.542 176.096 175.510 0.073 0.000 1.097 180 N CA -0.764 52.334 53.050 0.080 0.000 0.973 180 N CB 1.412 39.917 38.487 0.030 0.000 1.153 180 N HN 0.223 8.535 8.380 -0.114 0.000 0.472 181 G N 0.000 108.852 108.800 0.087 0.000 5.446 181 G HA2 0.000 nan 3.960 nan 0.000 0.244 181 G HA3 0.000 4.000 3.960 0.066 0.000 0.244 181 G CA 0.000 45.144 45.100 0.074 0.000 0.502 181 G HN 0.000 8.250 8.290 0.104 0.102 0.925