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 2jt3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL DATA SEQUENCE FRMFDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEWLEFMKGV E 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 2.481 122.881 120.400 0.000 0.000 2.332 2 D HA 0.422 5.068 4.640 0.010 0.000 0.252 2 D C -1.945 174.351 176.300 -0.007 0.000 1.050 2 D CA -0.507 53.493 54.000 -0.001 0.000 0.970 2 D CB 1.415 42.207 40.800 -0.014 0.000 1.141 2 D HN -0.226 8.140 8.370 -0.006 0.000 0.485 3 D N -0.868 119.528 120.400 -0.007 0.000 2.601 3 D HA 0.237 4.823 4.640 -0.090 0.000 0.230 3 D C 0.744 176.929 176.300 -0.192 0.000 1.106 3 D CA -0.708 53.258 54.000 -0.056 0.000 0.873 3 D CB 3.261 44.160 40.800 0.164 0.000 1.515 3 D HN -0.166 8.207 8.370 0.004 0.000 0.468 4 I N -2.662 117.639 120.570 -0.448 0.000 2.454 4 I HA -0.309 3.709 4.170 -0.255 0.000 0.254 4 I C 0.536 176.425 176.117 -0.380 0.000 1.156 4 I CA 2.824 63.864 61.300 -0.433 0.000 1.433 4 I CB -0.375 37.323 38.000 -0.503 0.000 1.082 4 I HN 0.203 8.084 8.210 -0.548 0.000 0.432 5 Y N 0.136 120.403 120.300 -0.055 0.000 2.130 5 Y HA -0.318 4.185 4.550 -0.078 0.000 0.287 5 Y C 1.476 177.332 175.900 -0.072 0.000 1.124 5 Y CA 2.633 60.692 58.100 -0.070 0.000 1.118 5 Y CB -1.799 36.619 38.460 -0.069 0.000 0.994 5 Y HN -0.416 7.239 8.280 -0.982 0.035 0.497 6 K N -1.591 118.886 120.400 0.128 0.000 2.283 6 K HA -0.299 4.038 4.320 0.029 0.000 0.202 6 K C 1.919 178.520 176.600 0.002 0.000 1.048 6 K CA 2.523 58.837 56.287 0.046 0.000 0.948 6 K CB -1.029 31.500 32.500 0.048 0.000 0.742 6 K HN 0.019 8.397 8.250 0.213 0.000 0.458 7 A N -0.361 122.444 122.820 -0.026 0.000 1.930 7 A HA -0.208 4.094 4.320 -0.029 0.000 0.217 7 A C 1.475 179.030 177.584 -0.048 0.000 1.175 7 A CA 2.627 54.638 52.037 -0.044 0.000 0.627 7 A CB -0.703 18.254 19.000 -0.072 0.000 0.815 7 A HN 0.324 8.413 8.150 -0.037 0.039 0.443 8 A N -1.335 121.449 122.820 -0.059 0.000 1.872 8 A HA -0.223 4.056 4.320 -0.069 0.000 0.214 8 A C 1.948 179.495 177.584 -0.062 0.000 1.187 8 A CA 2.763 54.759 52.037 -0.068 0.000 0.614 8 A CB -0.740 18.209 19.000 -0.085 0.000 0.826 8 A HN -0.679 7.434 8.150 -0.062 0.000 0.442 9 V N -1.918 117.965 119.914 -0.052 0.000 2.332 9 V HA -0.508 3.574 4.120 -0.064 0.000 0.248 9 V C 1.764 177.852 176.094 -0.010 0.000 1.055 9 V CA 4.508 66.783 62.300 -0.041 0.000 1.038 9 V CB -0.508 31.296 31.823 -0.031 0.000 0.651 9 V HN -0.682 7.482 8.190 -0.043 0.000 0.450 10 E N -5.011 115.185 120.200 -0.006 0.000 2.274 10 E HA -0.203 4.159 4.350 0.021 0.000 0.194 10 E C 1.226 177.824 176.600 -0.004 0.000 0.996 10 E CA 1.429 57.832 56.400 0.005 0.000 0.840 10 E CB -0.212 29.491 29.700 0.005 0.000 0.772 10 E HN -0.774 7.570 8.360 -0.013 0.008 0.491 11 Q N -2.991 116.797 119.800 -0.020 0.000 2.302 11 Q HA -0.058 4.272 4.340 -0.017 0.000 0.202 11 Q C 1.092 177.076 176.000 -0.027 0.000 0.936 11 Q CA 0.005 55.793 55.803 -0.025 0.000 0.886 11 Q CB 1.051 29.767 28.738 -0.038 0.000 0.986 11 Q HN -0.706 7.375 8.270 -0.028 0.172 0.487 12 L N 1.985 123.188 121.223 -0.035 0.000 2.456 12 L HA -0.082 4.227 4.340 -0.053 0.000 0.277 12 L C -0.772 176.095 176.870 -0.004 0.000 1.124 12 L CA 0.097 54.914 54.840 -0.040 0.000 0.880 12 L CB -0.336 41.682 42.059 -0.069 0.000 1.192 12 L HN -0.290 7.816 8.230 -0.037 0.102 0.463 13 T N 2.571 117.125 114.554 0.000 0.000 2.933 13 T HA -0.152 4.210 4.350 0.020 0.000 0.306 13 T C 1.127 175.852 174.700 0.041 0.000 1.045 13 T CA 0.635 62.747 62.100 0.020 0.000 1.143 13 T CB 0.790 69.670 68.868 0.020 0.000 1.003 13 T HN -0.124 8.109 8.240 -0.011 0.000 0.540 14 E N 5.467 125.696 120.200 0.048 0.000 2.171 14 E HA -0.501 3.899 4.350 0.082 0.000 0.197 14 E C 1.743 178.388 176.600 0.074 0.000 0.997 14 E CA 3.458 59.898 56.400 0.065 0.000 0.810 14 E CB -0.485 29.247 29.700 0.052 0.000 0.738 14 E HN 0.520 8.904 8.360 0.040 0.000 0.467 15 E N -2.162 118.075 120.200 0.062 0.000 2.216 15 E HA -0.179 4.213 4.350 0.071 0.000 0.192 15 E C 2.187 178.841 176.600 0.090 0.000 0.988 15 E CA 2.382 58.822 56.400 0.068 0.000 0.834 15 E CB -0.562 29.169 29.700 0.051 0.000 0.772 15 E HN 0.327 8.697 8.360 0.049 0.020 0.479 16 Q N -1.266 118.581 119.800 0.078 0.000 2.033 16 Q HA -0.179 4.225 4.340 0.108 0.000 0.196 16 Q C 2.689 178.766 176.000 0.129 0.000 0.970 16 Q CA 2.524 58.379 55.803 0.085 0.000 0.828 16 Q CB 0.245 28.999 28.738 0.027 0.000 0.895 16 Q HN -0.503 7.657 8.270 0.059 0.145 0.440 17 K N -0.995 119.468 120.400 0.104 0.000 2.211 17 K HA -0.316 4.061 4.320 0.096 0.000 0.203 17 K C 1.703 178.487 176.600 0.306 0.000 1.050 17 K CA 2.503 58.892 56.287 0.171 0.000 0.945 17 K CB -0.750 31.839 32.500 0.148 0.000 0.732 17 K HN 0.433 8.729 8.250 0.076 0.000 0.451 18 N N -0.616 118.216 118.700 0.219 0.000 2.192 18 N HA -0.320 4.535 4.740 0.190 0.000 0.188 18 N C 1.289 176.927 175.510 0.215 0.000 1.013 18 N CA 3.006 56.170 53.050 0.191 0.000 0.863 18 N CB -0.288 38.274 38.487 0.125 0.000 0.990 18 N HN -0.358 8.094 8.380 0.168 0.029 0.430 19 E N -1.894 118.467 120.200 0.268 0.000 2.204 19 E HA -0.242 4.190 4.350 0.136 0.000 0.194 19 E C 1.649 178.394 176.600 0.243 0.000 0.989 19 E CA 2.076 58.618 56.400 0.236 0.000 0.824 19 E CB 0.041 29.896 29.700 0.258 0.000 0.756 19 E HN -0.663 7.845 8.360 0.280 0.021 0.477 20 F N -2.426 117.634 119.950 0.183 0.000 2.619 20 F HA 0.078 4.732 4.527 0.213 0.000 0.293 20 F C 1.289 177.236 175.800 0.245 0.000 1.119 20 F CA 1.122 59.289 58.000 0.279 0.000 1.445 20 F CB 0.759 39.992 39.000 0.388 0.000 1.119 20 F HN -0.380 8.201 8.300 0.721 0.151 0.573 21 K N 0.055 120.631 120.400 0.294 0.000 2.525 21 K HA -0.129 3.806 4.320 -0.643 0.000 0.192 21 K C 1.019 177.695 176.600 0.127 0.000 1.029 21 K CA 1.584 57.860 56.287 -0.018 0.000 1.029 21 K CB -0.433 32.133 32.500 0.110 0.000 0.814 21 K HN 0.213 8.574 8.250 0.372 0.112 0.503 22 A N -2.971 119.906 122.820 0.096 0.000 2.119 22 A HA -0.034 4.291 4.320 0.007 0.000 0.216 22 A C 0.445 178.041 177.584 0.020 0.000 1.152 22 A CA 1.584 53.641 52.037 0.034 0.000 0.708 22 A CB -0.828 18.185 19.000 0.022 0.000 0.805 22 A HN -0.099 8.046 8.150 0.127 0.081 0.460 23 A N -1.753 121.108 122.820 0.068 0.000 1.843 23 A HA -0.122 4.233 4.320 0.059 0.000 0.213 23 A C 1.912 179.576 177.584 0.132 0.000 1.202 23 A CA 2.233 54.326 52.037 0.093 0.000 0.607 23 A CB 0.060 19.140 19.000 0.134 0.000 0.847 23 A HN -0.658 7.498 8.150 0.090 0.048 0.445 24 F N -1.845 118.057 119.950 -0.080 0.000 2.325 24 F HA -0.223 4.348 4.527 0.074 0.000 0.299 24 F C 0.651 176.444 175.800 -0.010 0.000 1.090 24 F CA 0.313 58.289 58.000 -0.041 0.000 1.392 24 F CB -0.308 38.589 39.000 -0.172 0.000 1.053 24 F HN -0.315 8.144 8.300 0.265 0.000 0.521 25 D N -0.457 119.498 120.400 -0.741 0.000 2.309 25 D HA -0.313 3.536 4.640 -1.318 0.000 0.212 25 D C 1.348 177.417 176.300 -0.385 0.000 0.968 25 D CA 2.643 56.176 54.000 -0.779 0.000 0.882 25 D CB -0.155 40.431 40.800 -0.357 0.000 0.918 25 D HN -0.421 7.797 8.370 -0.203 0.030 0.503 26 I N -1.054 119.389 120.570 -0.211 0.000 2.193 26 I HA -0.372 3.704 4.170 -0.157 0.000 0.240 26 I C 1.501 177.528 176.117 -0.149 0.000 1.084 26 I CA 2.988 64.200 61.300 -0.147 0.000 1.365 26 I CB -0.134 37.807 38.000 -0.097 0.000 1.064 26 I HN -0.826 7.123 8.210 -0.157 0.167 0.410 27 F N -1.856 118.010 119.950 -0.140 0.000 2.075 27 F HA -0.274 4.214 4.527 -0.065 0.000 0.297 27 F C 2.312 178.040 175.800 -0.120 0.000 1.113 27 F CA 3.612 61.558 58.000 -0.091 0.000 1.218 27 F CB 0.203 39.183 39.000 -0.033 0.000 0.984 27 F HN -0.895 7.502 8.300 0.163 0.000 0.472 28 V N -1.769 118.148 119.914 0.004 0.000 2.688 28 V HA -0.370 3.901 4.120 0.032 -0.132 0.256 28 V C 1.929 177.963 176.094 -0.101 0.000 1.084 28 V CA 3.059 65.313 62.300 -0.076 0.000 1.103 28 V CB -0.362 31.306 31.823 -0.258 0.000 0.688 28 V HN -0.095 8.053 8.190 -0.069 0.000 0.480 29 L N 1.277 122.414 121.223 -0.143 0.000 2.129 29 L HA -0.193 4.070 4.340 -0.129 0.000 0.212 29 L C 1.178 178.001 176.870 -0.077 0.000 1.087 29 L CA 2.037 56.803 54.840 -0.123 0.000 0.757 29 L CB -0.066 41.912 42.059 -0.135 0.000 0.896 29 L HN -0.467 7.499 8.230 -0.171 0.162 0.434 30 G N -4.841 103.924 108.800 -0.058 0.000 3.690 30 G HA2 0.152 4.089 3.960 -0.038 0.000 0.283 30 G HA3 0.152 4.085 3.960 -0.045 0.000 0.283 30 G C -1.515 173.386 174.900 0.001 0.000 1.057 30 G CA -0.500 44.578 45.100 -0.035 0.000 0.821 30 G HN -0.448 7.676 8.290 -0.056 0.133 0.526 31 A N 1.075 123.901 122.820 0.010 0.000 2.330 31 A HA 0.380 4.723 4.320 0.039 0.000 0.329 31 A C -0.653 176.946 177.584 0.024 0.000 1.135 31 A CA -1.234 50.823 52.037 0.034 0.000 0.817 31 A CB 1.838 20.874 19.000 0.061 0.000 1.269 31 A HN -0.250 7.704 8.150 -0.009 0.190 0.469 32 E N -0.285 119.934 120.200 0.032 0.000 2.372 32 E HA -0.114 4.250 4.350 0.022 0.000 0.201 32 E C -0.071 176.554 176.600 0.042 0.000 0.938 32 E CA 0.832 57.249 56.400 0.029 0.000 0.944 32 E CB 0.066 29.780 29.700 0.023 0.000 0.937 32 E HN 0.337 8.719 8.360 0.037 0.000 0.495 33 D N -0.845 119.585 120.400 0.051 0.000 2.323 33 D HA -0.037 4.637 4.640 0.056 0.000 0.209 33 D C 0.350 176.704 176.300 0.090 0.000 0.973 33 D CA 0.414 54.451 54.000 0.062 0.000 0.874 33 D CB -0.061 40.772 40.800 0.055 0.000 0.930 33 D HN 0.030 8.430 8.370 0.050 0.000 0.521 34 G N -1.861 106.998 108.800 0.098 0.000 2.241 34 G HA2 -0.230 3.803 3.960 0.122 0.000 0.244 34 G HA3 -0.230 3.840 3.960 0.183 0.000 0.244 34 G C -0.610 174.410 174.900 0.200 0.000 0.998 34 G CA 0.065 45.255 45.100 0.150 0.000 0.621 34 G HN 0.320 8.609 8.290 0.077 0.046 0.519 35 S N -0.873 114.918 115.700 0.151 0.000 2.641 35 S HA -0.009 4.586 4.470 0.209 0.000 0.261 35 S C 0.051 174.741 174.600 0.150 0.000 1.257 35 S CA -0.568 57.725 58.200 0.156 0.000 0.983 35 S CB 2.191 65.445 63.200 0.090 0.000 0.990 35 S HN -0.670 7.619 8.310 0.115 0.090 0.572 36 I N -1.976 118.670 120.570 0.127 0.000 2.480 36 I HA 0.015 4.276 4.170 0.153 0.000 0.251 36 I C 0.110 176.213 176.117 -0.023 0.000 1.124 36 I CA 0.198 61.535 61.300 0.062 0.000 1.444 36 I CB 0.229 38.206 38.000 -0.039 0.000 1.098 36 I HN 0.297 8.575 8.210 0.114 0.000 0.428 37 S N -3.016 112.663 115.700 -0.034 0.000 2.540 37 S HA 0.187 4.675 4.470 0.029 0.000 0.275 37 S C 0.549 175.155 174.600 0.010 0.000 1.123 37 S CA -1.516 56.668 58.200 -0.025 0.000 0.907 37 S CB 2.480 65.617 63.200 -0.105 0.000 1.081 37 S HN -0.534 7.769 8.310 -0.013 0.000 0.476 38 T N 6.067 120.638 114.554 0.029 0.000 2.708 38 T HA -0.248 4.120 4.350 0.030 0.000 0.266 38 T C 0.829 175.537 174.700 0.013 0.000 1.037 38 T CA 3.331 65.447 62.100 0.026 0.000 1.146 38 T CB 0.169 69.056 68.868 0.031 0.000 0.865 38 T HN 0.506 8.772 8.240 0.043 0.000 0.435 39 K N -0.570 119.834 120.400 0.007 0.000 2.577 39 K HA 0.204 4.525 4.320 0.002 0.000 0.210 39 K C 0.059 176.653 176.600 -0.011 0.000 1.048 39 K CA -0.817 55.470 56.287 -0.000 0.000 1.188 39 K CB -1.545 30.956 32.500 0.002 0.000 0.910 39 K HN 0.101 8.357 8.250 0.010 0.000 0.483 40 E N 1.515 121.704 120.200 -0.017 0.000 2.409 40 E HA -0.232 4.094 4.350 -0.040 0.000 0.198 40 E C 0.546 177.133 176.600 -0.022 0.000 1.024 40 E CA 1.642 58.024 56.400 -0.030 0.000 0.861 40 E CB -0.102 29.577 29.700 -0.035 0.000 0.788 40 E HN -0.572 7.585 8.360 -0.010 0.197 0.521 41 L N -0.286 120.928 121.223 -0.014 0.000 2.081 41 L HA -0.107 4.439 4.340 -0.016 -0.216 0.212 41 L C 1.951 178.810 176.870 -0.018 0.000 1.080 41 L CA 3.106 57.937 54.840 -0.015 0.000 0.754 41 L CB -0.690 41.363 42.059 -0.009 0.000 0.893 41 L HN -0.131 8.024 8.230 -0.010 0.069 0.433 42 G N -4.958 103.831 108.800 -0.017 0.000 2.511 42 G HA2 -0.237 3.712 3.960 -0.017 0.000 0.217 42 G HA3 -0.237 3.713 3.960 -0.015 0.000 0.217 42 G C 0.964 175.851 174.900 -0.022 0.000 1.133 42 G CA 1.290 46.379 45.100 -0.018 0.000 0.792 42 G HN -0.413 7.857 8.290 -0.015 0.011 0.539 43 K N 1.528 121.912 120.400 -0.026 0.000 2.067 43 K HA -0.033 4.271 4.320 -0.027 0.000 0.203 43 K C 2.679 179.261 176.600 -0.030 0.000 1.048 43 K CA 1.711 57.981 56.287 -0.029 0.000 0.954 43 K CB -0.192 32.285 32.500 -0.039 0.000 0.737 43 K HN -0.519 7.553 8.250 -0.026 0.162 0.444 44 V N 0.522 120.417 119.914 -0.030 0.000 2.568 44 V HA -0.349 3.751 4.120 -0.033 0.000 0.253 44 V C 0.374 176.447 176.094 -0.036 0.000 1.072 44 V CA 3.475 65.755 62.300 -0.033 0.000 1.084 44 V CB 0.007 31.810 31.823 -0.033 0.000 0.676 44 V HN 0.373 8.546 8.190 -0.030 0.000 0.469 45 M N -4.630 114.951 119.600 -0.032 0.000 2.419 45 M HA -0.079 4.379 4.480 -0.036 0.000 0.264 45 M C 1.000 177.282 176.300 -0.031 0.000 1.082 45 M CA 2.163 57.444 55.300 -0.032 0.000 1.119 45 M CB -0.263 32.320 32.600 -0.027 0.000 1.398 45 M HN -0.801 7.441 8.290 -0.028 0.031 0.453 46 R N -1.234 119.249 120.500 -0.028 0.000 2.153 46 R HA -0.161 4.163 4.340 -0.025 0.000 0.218 46 R C 2.629 178.913 176.300 -0.027 0.000 1.072 46 R CA 2.375 58.459 56.100 -0.026 0.000 0.990 46 R CB -0.375 29.911 30.300 -0.023 0.000 0.889 46 R HN -0.222 7.855 8.270 -0.028 0.176 0.452 47 M N -1.933 117.649 119.600 -0.030 0.000 2.267 47 M HA -0.240 4.225 4.480 -0.026 0.000 0.263 47 M C 1.141 177.420 176.300 -0.035 0.000 1.063 47 M CA 2.070 57.351 55.300 -0.032 0.000 1.090 47 M CB -1.286 31.290 32.600 -0.039 0.000 1.392 47 M HN -0.593 7.545 8.290 -0.032 0.133 0.422 48 L N -6.225 114.976 121.223 -0.037 0.000 2.477 48 L HA -0.060 4.257 4.340 -0.040 0.000 0.220 48 L C 0.099 176.951 176.870 -0.030 0.000 1.106 48 L CA 0.580 55.397 54.840 -0.038 0.000 0.851 48 L CB 0.593 42.626 42.059 -0.043 0.000 0.994 48 L HN -0.775 7.393 8.230 -0.037 0.040 0.462 49 G N -1.630 107.153 108.800 -0.028 0.000 2.324 49 G HA2 -0.363 3.614 3.960 -0.025 0.000 0.292 49 G HA3 -0.363 3.582 3.960 -0.024 0.000 0.292 49 G C -1.049 173.834 174.900 -0.028 0.000 1.079 49 G CA 0.251 45.335 45.100 -0.026 0.000 1.026 49 G HN -0.345 7.748 8.290 -0.029 0.180 0.506 50 Q N -0.359 119.424 119.800 -0.029 0.000 2.418 50 Q HA 0.088 4.409 4.340 -0.032 0.000 0.240 50 Q C -2.837 173.146 176.000 -0.028 0.000 0.859 50 Q CA -0.457 55.329 55.803 -0.030 0.000 0.916 50 Q CB 3.007 31.727 28.738 -0.029 0.000 1.448 50 Q HN -0.354 7.899 8.270 -0.029 0.000 0.439 51 N N 3.345 122.027 118.700 -0.029 0.000 2.697 51 N HA 0.336 5.062 4.740 -0.023 0.000 0.253 51 N C -1.500 173.994 175.510 -0.026 0.000 1.604 51 N CA -2.123 50.912 53.050 -0.025 0.000 0.772 51 N CB 0.481 38.954 38.487 -0.023 0.000 1.267 51 N HN 0.239 8.600 8.380 -0.032 0.000 0.510 52 P HA 0.045 4.445 4.420 -0.034 0.000 0.215 52 P C -0.567 176.721 177.300 -0.020 0.000 1.157 52 P CA 1.079 64.163 63.100 -0.027 0.000 0.859 52 P CB 0.551 32.235 31.700 -0.026 0.000 0.786 53 T N -3.172 111.373 114.554 -0.016 0.000 2.900 53 T HA 0.328 4.671 4.350 -0.011 0.000 0.303 53 T C -2.353 172.341 174.700 -0.010 0.000 1.142 53 T CA -3.224 58.870 62.100 -0.011 0.000 1.007 53 T CB 1.811 70.675 68.868 -0.007 0.000 1.156 53 T HN -0.748 7.482 8.240 -0.016 0.000 0.490 54 P HA 0.065 4.479 4.420 -0.009 0.000 0.230 54 P C 0.115 177.411 177.300 -0.006 0.000 1.158 54 P CA 1.384 64.479 63.100 -0.007 0.000 0.769 54 P CB 0.532 32.229 31.700 -0.005 0.000 0.807 55 E N -1.409 118.788 120.200 -0.005 0.000 2.170 55 E HA -0.120 4.359 4.350 -0.003 -0.131 0.191 55 E C 0.929 177.526 176.600 -0.005 0.000 0.981 55 E CA 1.210 57.608 56.400 -0.004 0.000 0.830 55 E CB -0.383 29.316 29.700 -0.001 0.000 0.775 55 E HN -0.150 8.150 8.360 -0.005 0.057 0.470 56 E N -2.175 118.021 120.200 -0.007 0.000 2.230 56 E HA -0.122 4.223 4.350 -0.008 0.000 0.192 56 E C 2.453 179.046 176.600 -0.013 0.000 0.987 56 E CA 1.572 57.966 56.400 -0.009 0.000 0.841 56 E CB 0.148 29.842 29.700 -0.010 0.000 0.783 56 E HN -0.572 7.684 8.360 -0.007 0.099 0.481 57 L N -0.173 121.042 121.223 -0.013 0.000 2.081 57 L HA -0.359 3.970 4.340 -0.019 0.000 0.212 57 L C 0.616 177.477 176.870 -0.015 0.000 1.080 57 L CA 3.710 58.540 54.840 -0.016 0.000 0.754 57 L CB -0.607 41.444 42.059 -0.014 0.000 0.893 57 L HN -0.837 7.361 8.230 -0.012 0.025 0.433 58 Q N -3.925 115.868 119.800 -0.012 0.000 2.291 58 Q HA -0.370 3.963 4.340 -0.011 0.000 0.206 58 Q C 2.211 178.203 176.000 -0.013 0.000 0.976 58 Q CA 2.683 58.479 55.803 -0.011 0.000 0.875 58 Q CB -0.878 27.855 28.738 -0.007 0.000 0.927 58 Q HN -0.092 8.158 8.270 -0.010 0.014 0.450 59 E N -0.547 119.645 120.200 -0.014 0.000 2.216 59 E HA -0.184 4.158 4.350 -0.014 0.000 0.192 59 E C 1.284 177.871 176.600 -0.021 0.000 0.988 59 E CA 1.747 58.138 56.400 -0.015 0.000 0.834 59 E CB -0.287 29.405 29.700 -0.013 0.000 0.772 59 E HN -0.075 8.102 8.360 -0.013 0.175 0.479 60 M N 0.070 119.656 119.600 -0.024 0.000 2.108 60 M HA -0.311 4.148 4.480 -0.035 0.000 0.261 60 M C 1.616 177.895 176.300 -0.036 0.000 1.066 60 M CA 2.296 57.577 55.300 -0.032 0.000 1.107 60 M CB -0.646 31.934 32.600 -0.032 0.000 1.356 60 M HN -0.706 7.459 8.290 -0.021 0.112 0.406 61 I N -2.810 117.742 120.570 -0.030 0.000 2.335 61 I HA -0.462 3.686 4.170 -0.035 0.000 0.251 61 I C 1.880 177.978 176.117 -0.031 0.000 1.129 61 I CA 4.242 65.524 61.300 -0.030 0.000 1.402 61 I CB -0.532 37.455 38.000 -0.022 0.000 1.069 61 I HN -0.547 7.648 8.210 -0.025 0.000 0.424 62 D N -3.539 116.844 120.400 -0.027 0.000 2.340 62 D HA -0.066 4.558 4.640 -0.025 0.000 0.220 62 D C 0.705 176.986 176.300 -0.032 0.000 1.039 62 D CA 1.162 55.147 54.000 -0.026 0.000 0.866 62 D CB 0.296 41.085 40.800 -0.018 0.000 0.913 62 D HN -0.578 7.652 8.370 -0.024 0.125 0.523 63 E N -2.416 117.761 120.200 -0.039 0.000 2.364 63 E HA 0.038 4.364 4.350 -0.040 0.000 0.196 63 E C 0.867 177.427 176.600 -0.067 0.000 0.990 63 E CA 1.503 57.876 56.400 -0.046 0.000 0.886 63 E CB 1.848 31.521 29.700 -0.044 0.000 0.866 63 E HN -0.083 8.029 8.360 -0.038 0.225 0.493 64 V N -7.345 112.526 119.914 -0.071 0.000 3.251 64 V HA 0.258 4.309 4.120 -0.115 0.000 0.239 64 V C -0.179 175.865 176.094 -0.084 0.000 1.332 64 V CA 0.995 63.238 62.300 -0.095 0.000 1.224 64 V CB 1.547 33.307 31.823 -0.105 0.000 1.004 64 V HN -0.440 7.715 8.190 -0.059 0.000 0.464 65 D N 2.651 123.012 120.400 -0.064 0.000 2.564 65 D HA 0.153 4.753 4.640 -0.068 0.000 0.226 65 D C -0.724 175.550 176.300 -0.043 0.000 1.149 65 D CA -0.143 53.823 54.000 -0.056 0.000 0.994 65 D CB -1.165 39.608 40.800 -0.045 0.000 1.029 65 D HN -0.367 7.876 8.370 -0.058 0.092 0.517 66 E N 1.648 121.821 120.200 -0.045 0.000 2.333 66 E HA -0.297 4.036 4.350 -0.028 0.000 0.198 66 E C 0.161 176.747 176.600 -0.023 0.000 1.007 66 E CA 2.316 58.697 56.400 -0.031 0.000 0.845 66 E CB 0.089 29.770 29.700 -0.030 0.000 0.766 66 E HN -0.344 7.946 8.360 -0.055 0.036 0.507 67 D N -4.101 116.283 120.400 -0.027 0.000 2.162 67 D HA -0.136 4.499 4.640 -0.009 0.000 0.203 67 D C 0.517 176.812 176.300 -0.009 0.000 0.967 67 D CA 0.291 54.282 54.000 -0.015 0.000 0.840 67 D CB 0.343 41.131 40.800 -0.019 0.000 0.972 67 D HN -0.029 8.266 8.370 -0.038 0.052 0.482 68 G N 0.734 109.526 108.800 -0.014 0.000 2.526 68 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.225 68 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.225 68 G C -0.543 174.355 174.900 -0.003 0.000 1.120 68 G CA 0.071 45.166 45.100 -0.008 0.000 0.904 68 G HN -0.405 7.779 8.290 -0.022 0.092 0.498 69 S N 0.379 116.074 115.700 -0.007 0.000 2.691 69 S HA 0.133 4.609 4.470 0.009 0.000 0.241 69 S C 1.225 175.824 174.600 -0.001 0.000 1.077 69 S CA -0.468 57.733 58.200 0.002 0.000 0.900 69 S CB 1.146 64.348 63.200 0.003 0.000 0.805 69 S HN -0.560 7.786 8.310 -0.016 -0.046 0.529 70 G N 2.363 111.156 108.800 -0.012 0.000 2.131 70 G HA2 -0.290 3.684 3.960 -0.020 0.000 0.223 70 G HA3 -0.290 3.664 3.960 -0.009 0.000 0.223 70 G C -1.756 173.137 174.900 -0.012 0.000 0.990 70 G CA 0.061 45.153 45.100 -0.013 0.000 0.671 70 G HN -0.373 8.071 8.290 -0.019 -0.166 0.521 71 T N -4.561 109.986 114.554 -0.011 0.000 2.853 71 T HA 0.301 4.644 4.350 -0.011 0.000 0.311 71 T C -1.749 172.944 174.700 -0.012 0.000 1.307 71 T CA -1.742 60.356 62.100 -0.005 0.000 1.019 71 T CB 3.080 71.958 68.868 0.017 0.000 1.264 71 T HN -0.555 7.712 8.240 -0.014 -0.036 0.497 72 V N 4.008 123.919 119.914 -0.005 0.000 2.370 72 V HA 0.018 4.301 4.120 -0.052 -0.194 0.257 72 V C 0.176 176.273 176.094 0.005 0.000 1.064 72 V CA -0.629 61.660 62.300 -0.017 0.000 0.975 72 V CB -1.352 30.470 31.823 -0.003 0.000 1.067 72 V HN -0.170 8.222 8.190 0.002 -0.201 0.485 73 D N 8.234 128.603 120.400 -0.052 0.000 2.376 73 D HA 0.019 4.741 4.640 0.136 0.000 0.268 73 D C 1.768 177.975 176.300 -0.154 0.000 1.252 73 D CA 0.293 54.274 54.000 -0.033 0.000 1.041 73 D CB 0.787 41.504 40.800 -0.139 0.000 1.109 73 D HN -0.530 7.782 8.370 -0.097 0.000 0.552 74 F N -3.467 116.450 119.950 -0.055 0.000 2.171 74 F HA -0.333 3.683 4.527 -0.852 0.000 0.300 74 F C 1.405 177.196 175.800 -0.015 0.000 1.090 74 F CA 3.276 61.143 58.000 -0.222 0.000 1.293 74 F CB -0.439 38.585 39.000 0.039 0.000 1.013 74 F HN -0.017 8.455 8.300 0.287 0.000 0.486 75 D N -1.332 118.553 120.400 -0.858 0.000 2.103 75 D HA -0.218 4.326 4.640 -0.159 0.000 0.199 75 D C 2.010 178.162 176.300 -0.246 0.000 0.978 75 D CA 3.578 57.297 54.000 -0.468 0.000 0.829 75 D CB -0.273 40.143 40.800 -0.641 0.000 0.981 75 D HN -0.142 7.150 8.370 -1.779 0.011 0.464 76 E N -0.272 119.771 120.200 -0.261 0.000 2.204 76 E HA -0.312 3.938 4.350 -0.166 0.000 0.195 76 E C 1.895 178.416 176.600 -0.131 0.000 0.990 76 E CA 2.643 58.941 56.400 -0.170 0.000 0.821 76 E CB -0.213 29.400 29.700 -0.144 0.000 0.750 76 E HN -0.126 8.020 8.360 -0.358 0.000 0.477 77 F N 0.097 119.896 119.950 -0.252 0.000 2.126 77 F HA -0.348 4.069 4.527 -0.184 0.000 0.299 77 F C 0.538 176.251 175.800 -0.145 0.000 1.096 77 F CA 3.277 61.134 58.000 -0.239 0.000 1.255 77 F CB -0.051 38.667 39.000 -0.471 0.000 0.997 77 F HN 0.027 8.088 8.300 -0.041 0.214 0.479 78 L N -3.538 117.226 121.223 -0.764 0.000 2.141 78 L HA -0.267 3.321 4.340 -1.255 0.000 0.209 78 L C 1.773 178.395 176.870 -0.413 0.000 1.094 78 L CA 2.373 56.750 54.840 -0.770 0.000 0.763 78 L CB -0.134 41.703 42.059 -0.370 0.000 0.908 78 L HN -0.760 7.280 8.230 -0.304 0.008 0.437 79 V N -1.682 118.076 119.914 -0.261 0.000 3.129 79 V HA -0.326 3.734 4.120 -0.100 0.000 0.259 79 V C 1.558 177.567 176.094 -0.141 0.000 1.116 79 V CA 2.639 64.852 62.300 -0.146 0.000 1.127 79 V CB -0.612 31.146 31.823 -0.108 0.000 0.742 79 V HN -0.800 7.119 8.190 -0.248 0.122 0.474 80 M N -0.672 118.822 119.600 -0.177 0.000 2.267 80 M HA -0.357 4.066 4.480 -0.094 0.000 0.263 80 M C 1.606 177.849 176.300 -0.096 0.000 1.063 80 M CA 2.556 57.786 55.300 -0.117 0.000 1.090 80 M CB -0.993 31.557 32.600 -0.083 0.000 1.392 80 M HN 0.038 8.033 8.290 -0.233 0.155 0.422 81 M N -1.405 118.114 119.600 -0.135 0.000 2.171 81 M HA -0.127 4.321 4.480 -0.054 0.000 0.260 81 M C 2.232 178.501 176.300 -0.052 0.000 1.087 81 M CA 3.029 58.275 55.300 -0.090 0.000 1.154 81 M CB 0.155 32.678 32.600 -0.127 0.000 1.331 81 M HN -0.705 7.421 8.290 -0.211 0.038 0.431 82 V N -3.647 116.238 119.914 -0.049 0.000 2.867 82 V HA -0.413 3.705 4.120 -0.004 0.000 0.260 82 V C 0.939 177.071 176.094 0.063 0.000 1.099 82 V CA 2.544 64.851 62.300 0.012 0.000 1.122 82 V CB -0.687 31.159 31.823 0.039 0.000 0.708 82 V HN -0.534 7.605 8.190 -0.086 0.000 0.490 83 R N -1.736 118.771 120.500 0.012 0.000 2.223 83 R HA -0.022 4.331 4.340 0.022 0.000 0.198 83 R C 2.095 178.384 176.300 -0.019 0.000 0.984 83 R CA 1.439 57.530 56.100 -0.015 0.000 1.018 83 R CB 0.715 30.961 30.300 -0.091 0.000 0.945 83 R HN -0.103 8.090 8.270 -0.026 0.061 0.479 84 S N -0.753 114.936 115.700 -0.018 0.000 2.522 84 S HA -0.110 4.349 4.470 -0.018 0.000 0.227 84 S C 0.813 175.411 174.600 -0.003 0.000 0.986 84 S CA 2.065 60.256 58.200 -0.014 0.000 0.929 84 S CB -0.042 63.151 63.200 -0.012 0.000 0.769 84 S HN -0.431 7.737 8.310 -0.023 0.128 0.529 85 M N -1.401 118.202 119.600 0.005 0.000 2.631 85 M HA 0.215 4.698 4.480 0.005 0.000 0.241 85 M C -0.006 176.303 176.300 0.015 0.000 1.255 85 M CA 0.082 55.388 55.300 0.009 0.000 0.983 85 M CB -0.277 32.329 32.600 0.009 0.000 1.580 85 M HN -0.755 7.476 8.290 0.009 0.065 0.464 86 K N -0.837 119.570 120.400 0.011 0.000 2.458 86 K HA 0.036 4.371 4.320 0.025 0.000 0.194 86 K C -0.564 176.038 176.600 0.004 0.000 1.024 86 K CA -1.223 55.071 56.287 0.012 0.000 1.108 86 K CB -0.625 31.875 32.500 0.001 0.000 0.846 86 K HN -0.498 7.647 8.250 0.003 0.108 0.518 87 D N 2.123 122.524 120.400 0.002 0.000 2.341 87 D HA -0.286 4.352 4.640 -0.004 0.000 0.235 87 D C -0.081 176.220 176.300 0.001 0.000 1.265 87 D CA 2.517 56.517 54.000 -0.001 0.000 0.888 87 D CB 0.709 41.509 40.800 -0.000 0.000 1.192 87 D HN -0.347 7.930 8.370 0.003 0.095 0.462 88 D N -1.538 118.862 120.400 -0.000 0.000 2.800 88 D HA -0.238 4.402 4.640 0.000 0.000 0.232 88 D C -1.180 175.122 176.300 0.003 0.000 1.137 88 D CA 1.421 55.422 54.000 0.001 0.000 0.718 88 D CB -0.914 39.888 40.800 0.003 0.000 1.084 88 D HN 0.064 8.432 8.370 -0.002 0.000 0.432 89 S N -1.688 114.012 115.700 0.000 0.000 2.536 89 S HA 0.007 4.479 4.470 0.003 0.000 0.246 89 S C -1.084 173.514 174.600 -0.004 0.000 1.077 89 S CA -0.067 58.133 58.200 0.001 0.000 1.091 89 S CB 1.942 65.144 63.200 0.004 0.000 1.148 89 S HN -0.457 7.837 8.310 -0.002 0.015 0.447 90 K N 5.762 126.160 120.400 -0.004 0.000 2.316 90 K HA 0.416 4.727 4.320 -0.014 0.000 0.234 90 K C 0.352 176.947 176.600 -0.008 0.000 1.054 90 K CA -1.252 55.029 56.287 -0.010 0.000 0.879 90 K CB 2.332 34.823 32.500 -0.014 0.000 1.252 90 K HN -0.187 8.063 8.250 -0.001 0.000 0.471 91 G N 0.572 109.364 108.800 -0.014 0.000 2.556 91 G HA2 -0.133 3.822 3.960 -0.007 0.000 0.215 91 G HA3 -0.133 3.817 3.960 -0.016 0.000 0.215 91 G C 0.275 175.173 174.900 -0.003 0.000 1.258 91 G CA 0.667 45.761 45.100 -0.010 0.000 0.811 91 G HN 0.378 8.657 8.290 -0.020 0.000 0.557 92 K N 1.232 121.628 120.400 -0.007 0.000 2.319 92 K HA 0.096 4.424 4.320 0.014 0.000 0.265 92 K C -0.484 176.128 176.600 0.021 0.000 1.000 92 K CA -0.210 56.081 56.287 0.007 0.000 0.943 92 K CB 0.598 33.095 32.500 -0.005 0.000 0.950 92 K HN -0.049 8.190 8.250 -0.019 0.000 0.485 93 S N -0.300 115.425 115.700 0.041 0.000 2.570 93 S HA 0.228 4.724 4.470 0.043 0.000 0.286 93 S C 0.212 174.863 174.600 0.086 0.000 1.099 93 S CA -1.195 57.035 58.200 0.051 0.000 0.913 93 S CB 3.004 66.228 63.200 0.040 0.000 1.085 93 S HN 0.073 8.412 8.310 0.048 0.000 0.480 94 E N 4.267 124.523 120.200 0.094 0.000 2.171 94 E HA -0.429 4.032 4.350 0.186 0.000 0.197 94 E C 1.197 177.886 176.600 0.149 0.000 0.997 94 E CA 3.249 59.734 56.400 0.141 0.000 0.810 94 E CB -0.500 29.269 29.700 0.116 0.000 0.738 94 E HN 0.704 9.107 8.360 0.072 0.000 0.467 95 E N -1.878 118.380 120.200 0.097 0.000 2.106 95 E HA -0.279 4.122 4.350 0.085 0.000 0.192 95 E C 2.268 178.902 176.600 0.057 0.000 0.984 95 E CA 2.842 59.286 56.400 0.074 0.000 0.806 95 E CB -0.566 29.162 29.700 0.046 0.000 0.750 95 E HN 0.450 8.826 8.360 0.078 0.030 0.458 96 E N -0.364 119.874 120.200 0.064 0.000 2.033 96 E HA -0.215 4.144 4.350 0.015 0.000 0.189 96 E C 2.479 179.122 176.600 0.072 0.000 0.979 96 E CA 2.189 58.618 56.400 0.048 0.000 0.802 96 E CB 0.012 29.744 29.700 0.052 0.000 0.763 96 E HN -0.336 7.948 8.360 0.073 0.120 0.449 97 L N -0.527 120.807 121.223 0.185 0.000 2.137 97 L HA -0.411 4.237 4.340 0.514 0.000 0.213 97 L C 1.986 178.995 176.870 0.232 0.000 1.085 97 L CA 3.798 58.883 54.840 0.408 0.000 0.760 97 L CB -0.773 41.600 42.059 0.523 0.000 0.893 97 L HN 0.044 8.376 8.230 0.170 0.000 0.434 98 S N -1.862 113.908 115.700 0.118 0.000 2.355 98 S HA -0.344 4.191 4.470 0.109 0.000 0.222 98 S C 2.047 176.201 174.600 -0.744 0.000 1.031 98 S CA 3.447 61.587 58.200 -0.100 0.000 0.993 98 S CB -0.445 62.820 63.200 0.108 0.000 0.859 98 S HN -0.508 7.868 8.310 0.159 0.030 0.453 99 D N 1.824 121.971 120.400 -0.421 0.000 2.347 99 D HA -0.055 4.234 4.640 -0.586 0.000 0.213 99 D C 2.261 178.306 176.300 -0.425 0.000 0.985 99 D CA 2.355 56.090 54.000 -0.441 0.000 0.879 99 D CB 0.175 40.855 40.800 -0.200 0.000 0.919 99 D HN -0.451 7.717 8.370 -0.201 0.081 0.526 100 L N -0.241 120.751 121.223 -0.385 0.000 1.988 100 L HA -0.353 3.910 4.340 -0.128 0.000 0.207 100 L C 2.016 178.563 176.870 -0.537 0.000 1.071 100 L CA 3.368 58.028 54.840 -0.301 0.000 0.744 100 L CB -0.055 41.987 42.059 -0.028 0.000 0.893 100 L HN 0.198 8.063 8.230 -0.320 0.172 0.433 101 F N -5.750 113.596 119.950 -1.006 0.000 2.293 101 F HA -0.182 3.690 4.527 -1.092 0.000 0.300 101 F C 0.881 176.377 175.800 -0.505 0.000 1.086 101 F CA 1.371 58.700 58.000 -1.118 0.000 1.375 101 F CB -0.601 37.445 39.000 -1.590 0.000 1.045 101 F HN -0.813 6.799 8.300 -1.147 0.000 0.516 102 R N -1.440 118.360 120.500 -1.166 0.000 2.075 102 R HA -0.254 3.835 4.340 -0.418 0.000 0.226 102 R C 2.300 178.423 176.300 -0.296 0.000 1.114 102 R CA 2.463 58.150 56.100 -0.688 0.000 0.972 102 R CB 0.374 30.170 30.300 -0.839 0.000 0.869 102 R HN -0.791 6.344 8.270 -1.712 0.109 0.437 103 M N -2.202 117.274 119.600 -0.207 0.000 2.349 103 M HA -0.212 4.200 4.480 -0.112 0.000 0.266 103 M C 0.716 177.014 176.300 -0.004 0.000 1.076 103 M CA 2.803 58.068 55.300 -0.057 0.000 1.126 103 M CB 0.787 33.402 32.600 0.026 0.000 1.392 103 M HN -0.093 7.909 8.290 -0.292 0.113 0.440 104 F N -3.504 116.347 119.950 -0.164 0.000 2.798 104 F HA 0.042 4.542 4.527 -0.045 0.000 0.291 104 F C -1.034 174.728 175.800 -0.064 0.000 1.174 104 F CA -1.011 56.943 58.000 -0.077 0.000 1.392 104 F CB -0.552 38.434 39.000 -0.024 0.000 0.966 104 F HN -0.664 7.757 8.300 0.244 0.026 0.509 105 D N -0.231 120.185 120.400 0.027 0.000 2.441 105 D HA 0.235 5.109 4.640 0.044 -0.207 0.231 105 D C 0.657 176.945 176.300 -0.020 0.000 1.073 105 D CA -1.707 52.297 54.000 0.007 0.000 0.850 105 D CB 1.249 42.033 40.800 -0.027 0.000 1.062 105 D HN -0.846 7.404 8.370 -0.022 0.107 0.524 106 K N 4.925 125.324 120.400 -0.003 0.000 2.283 106 K HA -0.168 4.132 4.320 -0.034 0.000 0.202 106 K C 0.683 177.276 176.600 -0.011 0.000 1.048 106 K CA 1.611 57.890 56.287 -0.014 0.000 0.948 106 K CB -0.073 32.426 32.500 -0.000 0.000 0.742 106 K HN 0.289 8.553 8.250 0.023 0.000 0.458 107 N N -3.023 115.675 118.700 -0.003 0.000 2.227 107 N HA 0.052 4.790 4.740 -0.004 0.000 0.196 107 N C -1.484 174.011 175.510 -0.024 0.000 1.142 107 N CA -0.072 52.976 53.050 -0.003 0.000 0.887 107 N CB 0.888 39.389 38.487 0.023 0.000 1.022 107 N HN -0.548 8.024 8.380 0.003 -0.189 0.500 108 A N -0.642 122.153 122.820 -0.042 0.000 2.060 108 A HA -0.290 4.063 4.320 -0.076 -0.078 0.267 108 A C -1.076 176.450 177.584 -0.096 0.000 1.378 108 A CA 1.001 52.997 52.037 -0.069 0.000 0.733 108 A CB -1.879 17.084 19.000 -0.062 0.000 1.188 108 A HN -0.243 7.932 8.150 -0.034 -0.045 0.311 109 D N -0.246 120.051 120.400 -0.173 0.000 2.409 109 D HA 0.022 4.536 4.640 -0.209 0.000 0.301 109 D C 1.058 177.005 176.300 -0.587 0.000 1.095 109 D CA 0.021 53.822 54.000 -0.331 0.000 0.929 109 D CB 1.630 42.233 40.800 -0.329 0.000 1.623 109 D HN 0.136 8.919 8.370 -0.163 -0.511 0.506 110 G N -1.970 106.489 108.800 -0.569 0.000 2.485 110 G HA2 -0.179 3.688 3.960 -0.155 0.000 0.181 110 G HA3 -0.179 3.429 3.960 -0.587 0.000 0.181 110 G C -1.300 173.277 174.900 -0.538 0.000 0.999 110 G CA 0.157 44.945 45.100 -0.520 0.000 0.721 110 G HN -0.034 8.316 8.290 -0.391 -0.295 0.486 111 Y N -0.748 119.520 120.300 -0.053 0.000 2.387 111 Y HA 0.419 5.021 4.550 -0.080 -0.100 0.336 111 Y C -0.676 175.226 175.900 0.004 0.000 1.067 111 Y CA -2.738 55.336 58.100 -0.043 0.000 1.114 111 Y CB 1.699 40.147 38.460 -0.020 0.000 1.208 111 Y HN -0.499 7.547 8.280 -0.838 -0.269 0.458 112 I N 2.629 123.305 120.570 0.176 0.000 2.420 112 I HA 0.110 4.751 4.170 0.149 -0.382 0.282 112 I C -0.188 176.000 176.117 0.118 0.000 1.019 112 I CA -2.339 59.062 61.300 0.169 0.000 1.130 112 I CB -0.229 37.937 38.000 0.276 0.000 1.262 112 I HN 0.412 8.646 8.210 0.185 0.087 0.454 113 D N 6.117 126.572 120.400 0.092 0.000 2.274 113 D HA -0.069 4.579 4.640 0.015 0.000 0.256 113 D C 1.289 177.591 176.300 0.002 0.000 1.274 113 D CA 1.398 55.420 54.000 0.037 0.000 0.998 113 D CB 0.653 41.478 40.800 0.041 0.000 1.139 113 D HN 0.018 8.775 8.370 0.109 -0.321 0.540 114 L N -3.771 117.441 121.223 -0.019 0.000 2.131 114 L HA -0.185 4.100 4.340 -0.092 0.000 0.206 114 L C 1.031 177.914 176.870 0.020 0.000 1.087 114 L CA 3.448 58.268 54.840 -0.034 0.000 0.767 114 L CB -0.132 41.906 42.059 -0.034 0.000 0.917 114 L HN 0.224 8.447 8.230 -0.012 0.000 0.441 115 D N -1.585 118.837 120.400 0.036 0.000 2.117 115 D HA -0.323 4.348 4.640 0.052 0.000 0.197 115 D C 2.059 178.412 176.300 0.089 0.000 0.987 115 D CA 3.813 57.846 54.000 0.055 0.000 0.829 115 D CB -0.363 40.465 40.800 0.045 0.000 0.961 115 D HN -0.116 8.271 8.370 0.028 0.000 0.460 116 E N -3.122 117.142 120.200 0.107 0.000 2.209 116 E HA -0.251 4.190 4.350 0.151 0.000 0.196 116 E C 1.422 178.162 176.600 0.233 0.000 0.993 116 E CA 2.395 58.894 56.400 0.165 0.000 0.819 116 E CB -0.354 29.452 29.700 0.178 0.000 0.745 116 E HN 0.494 8.906 8.360 0.088 0.000 0.477 117 L N -3.303 118.037 121.223 0.194 0.000 2.162 117 L HA -0.093 4.444 4.340 0.329 0.000 0.205 117 L C 1.763 178.752 176.870 0.199 0.000 1.086 117 L CA 1.908 56.892 54.840 0.240 0.000 0.778 117 L CB -0.168 42.004 42.059 0.188 0.000 0.928 117 L HN -0.666 7.483 8.230 0.130 0.159 0.446 118 K N -0.022 120.463 120.400 0.140 0.000 2.063 118 K HA -0.339 4.045 4.320 0.108 0.000 0.208 118 K C 2.239 178.912 176.600 0.123 0.000 1.048 118 K CA 3.158 59.513 56.287 0.112 0.000 0.928 118 K CB -0.745 31.803 32.500 0.080 0.000 0.713 118 K HN -0.891 7.331 8.250 0.119 0.099 0.442 119 I N -1.533 119.120 120.570 0.139 0.000 2.399 119 I HA -0.497 3.732 4.170 0.098 0.000 0.254 119 I C 1.818 178.044 176.117 0.181 0.000 1.146 119 I CA 3.655 65.038 61.300 0.137 0.000 1.412 119 I CB -0.189 37.891 38.000 0.133 0.000 1.076 119 I HN -0.594 7.702 8.210 0.142 0.000 0.432 120 M N -0.126 119.615 119.600 0.234 0.000 2.098 120 M HA -0.281 4.391 4.480 0.320 0.000 0.262 120 M C 1.659 178.048 176.300 0.149 0.000 1.072 120 M CA 3.706 59.152 55.300 0.244 0.000 1.133 120 M CB 0.275 33.012 32.600 0.229 0.000 1.344 120 M HN -0.492 7.776 8.290 0.237 0.165 0.414 121 L N -4.207 117.088 121.223 0.120 0.000 2.217 121 L HA -0.231 4.150 4.340 0.068 0.000 0.211 121 L C 2.090 179.003 176.870 0.071 0.000 1.107 121 L CA 2.904 57.793 54.840 0.081 0.000 0.783 121 L CB -0.812 41.291 42.059 0.074 0.000 0.919 121 L HN -0.721 7.590 8.230 0.136 0.000 0.442 122 Q N -0.634 119.214 119.800 0.079 0.000 2.167 122 Q HA -0.324 4.046 4.340 0.051 0.000 0.202 122 Q C 2.220 178.254 176.000 0.056 0.000 0.970 122 Q CA 2.751 58.591 55.803 0.061 0.000 0.855 122 Q CB -0.443 28.332 28.738 0.060 0.000 0.911 122 Q HN 0.438 8.735 8.270 0.096 0.031 0.438 123 A N -2.487 120.376 122.820 0.071 0.000 2.024 123 A HA -0.173 4.177 4.320 0.051 0.000 0.220 123 A C 1.310 178.923 177.584 0.049 0.000 1.164 123 A CA 2.628 54.703 52.037 0.063 0.000 0.643 123 A CB -0.663 18.390 19.000 0.088 0.000 0.806 123 A HN -0.355 7.737 8.150 0.092 0.113 0.451 124 T N -4.676 109.906 114.554 0.048 0.000 3.014 124 T HA -0.067 4.303 4.350 0.032 0.000 0.263 124 T C 1.237 175.954 174.700 0.028 0.000 1.078 124 T CA 0.466 62.587 62.100 0.035 0.000 1.135 124 T CB 0.906 69.793 68.868 0.032 0.000 0.895 124 T HN -0.510 7.626 8.240 0.056 0.138 0.480 125 G N 0.016 108.835 108.800 0.031 0.000 2.238 125 G HA2 -0.297 3.679 3.960 0.025 0.000 0.217 125 G HA3 -0.297 3.676 3.960 0.021 0.000 0.217 125 G C -0.291 174.624 174.900 0.024 0.000 0.996 125 G CA -0.426 44.689 45.100 0.025 0.000 0.632 125 G HN -0.710 7.483 8.290 0.037 0.119 0.503 126 E N 0.926 121.141 120.200 0.026 0.000 2.470 126 E HA 0.057 4.419 4.350 0.020 0.000 0.258 126 E C -1.095 175.522 176.600 0.027 0.000 1.295 126 E CA 0.695 57.110 56.400 0.024 0.000 1.032 126 E CB 0.586 30.301 29.700 0.024 0.000 0.980 126 E HN -0.534 7.771 8.360 0.028 0.072 0.500 127 T N -1.548 113.021 114.554 0.025 0.000 3.559 127 T HA 0.086 4.455 4.350 0.032 0.000 0.391 127 T C -1.432 173.282 174.700 0.023 0.000 1.522 127 T CA -0.413 61.702 62.100 0.026 0.000 1.159 127 T CB -0.034 68.848 68.868 0.023 0.000 1.384 127 T HN -0.190 8.064 8.240 0.022 0.000 0.475 128 I N 2.533 123.119 120.570 0.026 0.000 3.237 128 I HA 0.459 4.641 4.170 0.019 0.000 0.308 128 I C -1.109 175.021 176.117 0.021 0.000 1.093 128 I CA -2.340 58.974 61.300 0.023 0.000 1.001 128 I CB 2.337 40.353 38.000 0.026 0.000 1.245 128 I HN 0.021 8.249 8.210 0.030 0.000 0.485 129 T N -1.758 112.807 114.554 0.018 0.000 2.899 129 T HA 0.204 4.563 4.350 0.015 0.000 0.284 129 T C 1.387 176.097 174.700 0.016 0.000 1.004 129 T CA -1.524 60.586 62.100 0.015 0.000 1.043 129 T CB 2.125 71.001 68.868 0.012 0.000 1.013 129 T HN 0.080 8.331 8.240 0.017 0.000 0.518 130 E N 0.447 120.655 120.200 0.013 0.000 2.267 130 E HA -0.425 3.933 4.350 0.014 0.000 0.197 130 E C 1.394 178.000 176.600 0.011 0.000 0.998 130 E CA 3.160 59.567 56.400 0.012 0.000 0.830 130 E CB -0.329 29.377 29.700 0.010 0.000 0.751 130 E HN 0.545 8.913 8.360 0.012 0.000 0.491 131 D N -2.405 118.001 120.400 0.010 0.000 2.234 131 D HA -0.156 4.488 4.640 0.007 0.000 0.205 131 D C 1.758 178.065 176.300 0.012 0.000 0.962 131 D CA 2.963 56.969 54.000 0.009 0.000 0.855 131 D CB -0.163 40.642 40.800 0.008 0.000 0.951 131 D HN 0.149 8.471 8.370 0.011 0.054 0.500 132 D N 0.346 120.755 120.400 0.015 0.000 2.103 132 D HA -0.155 4.496 4.640 0.019 0.000 0.199 132 D C 2.293 178.607 176.300 0.024 0.000 0.978 132 D CA 4.051 58.063 54.000 0.020 0.000 0.829 132 D CB 0.316 41.130 40.800 0.023 0.000 0.981 132 D HN -0.232 7.997 8.370 0.015 0.151 0.464 133 I N -0.340 120.243 120.570 0.023 0.000 2.179 133 I HA -0.524 3.663 4.170 0.030 0.000 0.242 133 I C 1.581 177.702 176.117 0.006 0.000 1.088 133 I CA 4.390 65.702 61.300 0.020 0.000 1.357 133 I CB -0.151 37.860 38.000 0.019 0.000 1.051 133 I HN -0.637 7.586 8.210 0.022 0.000 0.409 134 E N -0.759 119.444 120.200 0.005 0.000 2.049 134 E HA -0.434 3.912 4.350 -0.007 0.000 0.198 134 E C 2.885 179.484 176.600 -0.002 0.000 1.007 134 E CA 3.663 60.062 56.400 -0.002 0.000 0.809 134 E CB -0.432 29.268 29.700 0.001 0.000 0.749 134 E HN -0.479 7.886 8.360 0.008 0.000 0.450 135 E N -1.516 118.687 120.200 0.005 0.000 2.152 135 E HA -0.208 4.144 4.350 0.003 0.000 0.192 135 E C 2.605 179.212 176.600 0.012 0.000 0.983 135 E CA 1.947 58.351 56.400 0.007 0.000 0.818 135 E CB 0.017 29.723 29.700 0.010 0.000 0.758 135 E HN -0.754 7.611 8.360 0.008 0.000 0.467 136 L N 0.660 121.895 121.223 0.020 0.000 1.994 136 L HA -0.308 4.066 4.340 0.056 0.000 0.208 136 L C 2.396 179.274 176.870 0.013 0.000 1.071 136 L CA 3.081 57.946 54.840 0.042 0.000 0.745 136 L CB 0.136 42.235 42.059 0.067 0.000 0.892 136 L HN 0.194 8.229 8.230 0.019 0.206 0.431 137 M N -0.909 118.670 119.600 -0.036 0.000 2.144 137 M HA -0.518 3.846 4.480 -0.194 0.000 0.260 137 M C 1.260 177.521 176.300 -0.064 0.000 1.067 137 M CA 2.673 57.914 55.300 -0.099 0.000 1.095 137 M CB -0.695 31.854 32.600 -0.084 0.000 1.365 137 M HN 0.468 8.636 8.290 -0.024 0.107 0.406 138 K N -3.031 117.353 120.400 -0.028 0.000 2.160 138 K HA -0.385 3.922 4.320 -0.021 0.000 0.206 138 K C 1.573 178.170 176.600 -0.004 0.000 1.047 138 K CA 3.156 59.434 56.287 -0.015 0.000 0.930 138 K CB -0.788 31.709 32.500 -0.005 0.000 0.720 138 K HN -0.674 7.551 8.250 -0.020 0.013 0.450 139 D N -1.411 118.996 120.400 0.012 0.000 2.202 139 D HA -0.061 4.596 4.640 0.028 0.000 0.214 139 D C 1.862 178.196 176.300 0.056 0.000 0.967 139 D CA 2.260 56.284 54.000 0.040 0.000 0.871 139 D CB 0.586 41.426 40.800 0.067 0.000 1.020 139 D HN -0.304 7.915 8.370 0.013 0.159 0.474 140 G N -2.097 106.731 108.800 0.047 0.000 2.475 140 G HA2 -0.309 3.805 3.960 0.256 0.000 0.220 140 G HA3 -0.309 3.438 3.960 -0.355 0.000 0.220 140 G C 0.138 175.021 174.900 -0.029 0.000 1.125 140 G CA 1.262 46.361 45.100 -0.002 0.000 0.755 140 G HN -0.649 7.655 8.290 0.023 0.000 0.565 141 D N 0.712 121.083 120.400 -0.047 0.000 2.473 141 D HA 0.232 4.869 4.640 -0.005 0.000 0.226 141 D C 0.520 176.817 176.300 -0.006 0.000 1.089 141 D CA -2.530 51.456 54.000 -0.024 0.000 0.883 141 D CB -0.344 40.430 40.800 -0.043 0.000 1.029 141 D HN -0.222 8.092 8.370 -0.060 0.020 0.517 142 K N 5.847 126.253 120.400 0.010 0.000 2.281 142 K HA -0.213 4.112 4.320 0.009 0.000 0.203 142 K C 0.671 177.272 176.600 0.001 0.000 1.046 142 K CA 1.971 58.263 56.287 0.009 0.000 0.938 142 K CB -0.398 32.111 32.500 0.016 0.000 0.737 142 K HN 0.417 8.680 8.250 0.021 0.000 0.458 143 N N -3.981 114.717 118.700 -0.003 0.000 2.254 143 N HA 0.142 4.877 4.740 -0.008 0.000 0.190 143 N C -1.305 174.194 175.510 -0.018 0.000 1.107 143 N CA -0.076 52.968 53.050 -0.010 0.000 0.869 143 N CB 0.638 39.118 38.487 -0.012 0.000 0.983 143 N HN -0.581 7.973 8.380 -0.001 -0.175 0.487 144 N N -2.480 116.208 118.700 -0.020 0.000 2.699 144 N HA -0.367 4.412 4.740 -0.032 -0.059 0.256 144 N C -0.874 174.617 175.510 -0.032 0.000 0.993 144 N CA 1.304 54.338 53.050 -0.027 0.000 0.759 144 N CB -2.157 36.317 38.487 -0.021 0.000 0.906 144 N HN -0.045 8.197 8.380 -0.017 0.128 0.541 145 D N -1.085 119.291 120.400 -0.040 0.000 2.162 145 D HA -0.041 4.572 4.640 -0.045 0.000 0.205 145 D C 0.989 177.255 176.300 -0.057 0.000 0.964 145 D CA 1.692 55.661 54.000 -0.052 0.000 0.847 145 D CB 0.659 41.417 40.800 -0.069 0.000 0.988 145 D HN 0.069 8.834 8.370 -0.038 -0.418 0.480 146 G N -2.286 106.480 108.800 -0.056 0.000 3.655 146 G HA2 -0.116 3.819 3.960 -0.041 0.000 0.219 146 G HA3 -0.116 3.811 3.960 -0.055 0.000 0.219 146 G C -1.547 173.329 174.900 -0.041 0.000 0.933 146 G CA 0.357 45.427 45.100 -0.050 0.000 0.856 146 G HN -0.079 8.436 8.290 -0.054 -0.258 0.523 147 R N -2.107 118.367 120.500 -0.044 0.000 2.846 147 R HA 0.410 4.754 4.340 0.007 0.000 0.263 147 R C -2.014 174.300 176.300 0.022 0.000 1.080 147 R CA -1.944 54.159 56.100 0.004 0.000 0.961 147 R CB 1.990 32.318 30.300 0.047 0.000 1.231 147 R HN -0.895 7.337 8.270 -0.063 0.000 0.465 148 I N 0.753 121.373 120.570 0.083 0.000 2.428 148 I HA 0.375 4.788 4.170 0.071 -0.200 0.279 148 I C 0.115 176.326 176.117 0.158 0.000 1.040 148 I CA -2.673 58.694 61.300 0.111 0.000 1.171 148 I CB -0.601 37.473 38.000 0.124 0.000 1.312 148 I HN 0.309 8.544 8.210 0.116 0.045 0.470 149 D N 8.850 129.338 120.400 0.147 0.000 2.325 149 D HA 0.056 4.991 4.640 0.117 -0.225 0.262 149 D C 1.026 177.311 176.300 -0.025 0.000 1.263 149 D CA -0.956 53.114 54.000 0.116 0.000 1.020 149 D CB 0.821 41.740 40.800 0.198 0.000 1.117 149 D HN 0.014 8.773 8.370 0.122 -0.316 0.545 150 Y N -0.291 119.837 120.300 -0.287 0.000 2.049 150 Y HA -0.385 3.694 4.550 -0.786 0.000 0.277 150 Y C 1.649 177.521 175.900 -0.047 0.000 1.143 150 Y CA 3.322 61.200 58.100 -0.371 0.000 1.115 150 Y CB -0.002 38.297 38.460 -0.268 0.000 0.975 150 Y HN 0.200 8.475 8.280 -0.009 0.000 0.487 151 D N -2.448 118.070 120.400 0.196 0.000 2.116 151 D HA -0.396 4.293 4.640 0.082 0.000 0.193 151 D C 2.441 178.832 176.300 0.152 0.000 0.998 151 D CA 3.157 57.226 54.000 0.115 0.000 0.836 151 D CB -0.173 40.658 40.800 0.051 0.000 0.951 151 D HN -0.497 8.110 8.370 0.163 -0.139 0.449 152 E N 0.537 120.825 120.200 0.147 0.000 2.085 152 E HA -0.341 4.071 4.350 0.103 0.000 0.194 152 E C 2.203 178.935 176.600 0.220 0.000 0.994 152 E CA 3.044 59.529 56.400 0.142 0.000 0.801 152 E CB -0.113 29.652 29.700 0.109 0.000 0.743 152 E HN 0.002 8.839 8.360 0.131 -0.398 0.453 153 W N 0.560 121.910 121.300 0.083 0.000 2.335 153 W HA -0.387 4.411 4.660 0.229 0.000 0.311 153 W C 1.252 177.879 176.519 0.180 0.000 1.213 153 W CA 3.492 60.927 57.345 0.149 0.000 1.274 153 W CB 0.331 29.822 29.460 0.051 0.000 1.148 153 W HN 0.415 8.612 8.180 0.356 0.197 0.498 154 L N -4.958 116.444 121.223 0.299 0.000 2.127 154 L HA -0.341 4.091 4.340 0.153 0.000 0.211 154 L C 1.697 178.580 176.870 0.021 0.000 1.089 154 L CA 2.877 57.811 54.840 0.157 0.000 0.757 154 L CB -1.505 40.663 42.059 0.181 0.000 0.899 154 L HN -0.462 8.015 8.230 0.412 0.000 0.434 155 E N -2.407 117.822 120.200 0.048 0.000 2.086 155 E HA -0.203 4.148 4.350 0.001 0.000 0.190 155 E C 2.527 179.132 176.600 0.008 0.000 0.975 155 E CA 1.942 58.357 56.400 0.025 0.000 0.813 155 E CB -0.109 29.623 29.700 0.052 0.000 0.768 155 E HN -0.941 7.349 8.360 0.102 0.130 0.457 156 F N 1.368 121.219 119.950 -0.165 0.000 2.192 156 F HA -0.296 4.140 4.527 -0.152 0.000 0.301 156 F C 0.839 176.458 175.800 -0.302 0.000 1.079 156 F CA 2.327 60.188 58.000 -0.231 0.000 1.303 156 F CB 0.188 39.010 39.000 -0.296 0.000 1.024 156 F HN 0.246 8.524 8.300 0.143 0.107 0.494 157 M N -3.422 115.864 119.600 -0.524 0.000 2.853 157 M HA 0.082 4.112 4.480 -0.751 0.000 0.274 157 M C -0.473 175.645 176.300 -0.303 0.000 1.289 157 M CA -1.337 53.621 55.300 -0.570 0.000 1.031 157 M CB -0.998 31.263 32.600 -0.565 0.000 1.352 157 M HN -0.561 7.477 8.290 -0.379 0.025 0.485 158 K N -0.021 120.244 120.400 -0.226 0.000 2.262 158 K HA 0.078 4.332 4.320 -0.110 0.000 0.200 158 K C 0.320 176.843 176.600 -0.127 0.000 1.049 158 K CA -0.354 55.855 56.287 -0.130 0.000 0.979 158 K CB 0.500 32.955 32.500 -0.075 0.000 0.773 158 K HN -0.348 7.657 8.250 -0.240 0.101 0.474 159 G N -1.020 107.682 108.800 -0.164 0.000 1.885 159 G HA2 0.010 3.891 3.960 -0.131 0.000 0.309 159 G HA3 0.010 3.914 3.960 -0.094 0.000 0.309 159 G C -1.956 172.854 174.900 -0.151 0.000 1.751 159 G CA 0.123 45.143 45.100 -0.133 0.000 0.949 159 G HN -0.535 7.626 8.290 -0.216 0.000 0.564 160 V N 4.192 124.004 119.914 -0.171 0.000 2.854 160 V HA 0.172 4.230 4.120 -0.105 0.000 0.274 160 V C -0.493 175.516 176.094 -0.142 0.000 1.423 160 V CA -1.263 60.942 62.300 -0.158 0.000 0.925 160 V CB 1.283 32.968 31.823 -0.230 0.000 1.116 160 V HN -0.206 7.883 8.190 -0.169 0.000 0.459 161 E N 0.000 120.147 120.200 -0.089 0.000 2.725 161 E HA 0.000 4.304 4.350 -0.076 0.000 0.291 161 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 161 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 161 E HN 0.000 8.317 8.360 -0.072 0.000 0.440