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 2z4f_1_A DATA FIRST_RESID 26 DATA SEQUENCE NPAIcRYPLG MSGGQIPDED ITASSQWSES TAAKYGRLDS EEGDGAWcPE DATA SEQUENCE IPVEPDDLKE FLQIDLHTLH FITLVGTQGR HAGGHGIEFA PMYKINYSRD DATA SEQUENCE GTRWISWRNR HGKQVLDGNS NPYDIFLKDL EPPIVARFVR FIPVTDHSMN DATA SEQUENCE VcMRVELYGc V 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 N HA 0.000 4.765 4.740 0.041 0.000 0.220 26 N C 0.000 175.546 175.510 0.060 0.000 1.280 26 N CA 0.000 53.076 53.050 0.043 0.000 0.885 26 N CB 0.000 38.513 38.487 0.043 0.000 1.341 27 P HA -0.005 4.435 4.420 0.033 0.000 0.226 27 P C -0.584 176.740 177.300 0.041 0.000 1.153 27 P CA 0.206 63.326 63.100 0.034 0.000 0.777 27 P CB 0.093 31.801 31.700 0.014 0.000 0.794 28 A N -0.261 122.599 122.820 0.066 0.000 2.546 28 A HA -0.095 4.211 4.320 -0.023 0.000 0.243 28 A C 0.229 177.836 177.584 0.038 0.000 1.063 28 A CA 0.182 52.247 52.037 0.046 0.000 0.757 28 A CB 0.444 19.513 19.000 0.115 0.000 0.991 28 A HN -0.304 7.843 8.150 0.075 0.048 0.503 29 I N -2.085 118.374 120.570 -0.186 0.000 4.338 29 I HA 0.187 4.330 4.170 -0.045 0.000 0.315 29 I C 0.220 175.940 176.117 -0.662 0.000 1.262 29 I CA 1.333 62.480 61.300 -0.254 0.000 1.298 29 I CB 1.174 39.119 38.000 -0.092 0.000 1.257 29 I HN 0.192 8.288 8.210 -0.188 0.000 0.444 30 c N 0.726 118.996 118.600 -0.549 0.000 3.245 30 c HA 0.237 4.427 4.570 -0.635 0.000 0.254 30 c C -0.179 173.690 174.090 -0.368 0.000 1.931 30 c CA -0.700 55.342 56.329 -0.478 0.000 1.726 30 c CB -1.654 40.730 42.510 -0.210 0.000 3.348 30 c HN -0.096 7.913 8.230 -0.368 0.000 0.458 31 R N -1.989 118.259 120.500 -0.420 0.000 2.472 31 R HA 0.125 4.397 4.340 -0.065 0.029 0.279 31 R C -1.056 175.295 176.300 0.085 0.000 0.953 31 R CA -0.432 55.599 56.100 -0.114 0.000 1.088 31 R CB 0.453 30.725 30.300 -0.047 0.000 1.197 31 R HN -0.145 7.725 8.270 -0.668 0.000 0.536 32 Y N -0.885 119.454 120.300 0.065 0.000 2.757 32 Y HA -0.101 4.547 4.550 0.162 0.000 0.344 32 Y C -0.822 175.053 175.900 -0.041 0.000 1.263 32 Y CA -2.991 55.146 58.100 0.061 0.000 1.493 32 Y CB -1.611 36.833 38.460 -0.026 0.000 1.342 32 Y HN -0.561 7.247 8.280 -0.685 0.061 0.627 33 P HA 0.256 4.398 4.420 -0.807 -0.207 0.275 33 P C 0.041 177.166 177.300 -0.291 0.000 1.270 33 P CA -0.920 61.845 63.100 -0.558 0.000 0.791 33 P CB 1.108 32.303 31.700 -0.841 0.000 1.089 34 L N -1.045 119.993 121.223 -0.307 0.000 1.963 34 L HA -0.315 3.921 4.340 -0.173 0.000 0.220 34 L C 1.692 178.471 176.870 -0.151 0.000 1.076 34 L CA 2.226 56.953 54.840 -0.188 0.000 0.772 34 L CB -1.260 40.709 42.059 -0.151 0.000 0.892 34 L HN 0.006 7.992 8.230 -0.406 0.000 0.435 35 G N -6.828 101.883 108.800 -0.148 0.000 3.897 35 G HA2 -0.210 3.682 3.960 -0.112 0.000 0.207 35 G HA3 -0.210 3.695 3.960 -0.091 0.000 0.207 35 G C 0.844 175.684 174.900 -0.100 0.000 0.872 35 G CA -0.053 44.980 45.100 -0.111 0.000 0.872 35 G HN -0.409 7.773 8.290 -0.179 0.000 0.442 36 M N 0.816 120.351 119.600 -0.108 0.000 2.108 36 M HA -0.256 4.180 4.480 -0.073 0.000 0.261 36 M C 1.783 178.034 176.300 -0.082 0.000 1.066 36 M CA 3.003 58.247 55.300 -0.092 0.000 1.107 36 M CB -0.360 32.174 32.600 -0.109 0.000 1.356 36 M HN -0.291 7.925 8.290 -0.124 0.000 0.406 37 S N -3.629 112.011 115.700 -0.101 0.000 2.402 37 S HA -0.306 4.136 4.470 -0.048 0.000 0.233 37 S C 1.423 175.990 174.600 -0.055 0.000 1.030 37 S CA 2.419 60.578 58.200 -0.068 0.000 1.003 37 S CB -0.212 62.947 63.200 -0.069 0.000 0.813 37 S HN 0.018 8.244 8.310 -0.139 0.000 0.477 38 G N -2.390 106.367 108.800 -0.072 0.000 2.510 38 G HA2 0.180 4.103 3.960 -0.063 0.000 0.212 38 G HA3 0.180 4.089 3.960 -0.085 0.000 0.212 38 G C 0.409 175.276 174.900 -0.054 0.000 1.151 38 G CA -0.170 44.889 45.100 -0.069 0.000 0.817 38 G HN -0.634 7.466 8.290 -0.087 0.138 0.534 39 G N -0.123 108.645 108.800 -0.053 0.000 2.186 39 G HA2 -0.113 3.826 3.960 -0.036 0.000 0.130 39 G HA3 -0.113 3.827 3.960 -0.033 0.000 0.130 39 G C -0.344 174.533 174.900 -0.038 0.000 1.031 39 G CA 0.026 45.102 45.100 -0.040 0.000 0.697 39 G HN 0.015 8.089 8.290 -0.063 0.178 0.494 40 Q N -1.954 117.818 119.800 -0.047 0.000 2.316 40 Q HA 0.127 4.447 4.340 -0.033 0.000 0.235 40 Q C -0.154 175.830 176.000 -0.026 0.000 0.863 40 Q CA -0.041 55.738 55.803 -0.041 0.000 0.939 40 Q CB 1.651 30.354 28.738 -0.057 0.000 1.108 40 Q HN -0.073 8.163 8.270 -0.056 0.000 0.522 41 I N 2.062 122.613 120.570 -0.031 0.000 2.437 41 I HA 0.265 4.444 4.170 0.016 0.000 0.298 41 I C -1.485 174.616 176.117 -0.026 0.000 0.984 41 I CA -3.062 58.228 61.300 -0.016 0.000 1.214 41 I CB 1.980 39.961 38.000 -0.031 0.000 1.365 41 I HN -0.763 7.420 8.210 -0.046 0.000 0.469 42 P HA 0.069 4.475 4.420 -0.023 0.000 0.288 42 P C -1.451 175.812 177.300 -0.062 0.000 1.291 42 P CA -0.394 62.688 63.100 -0.030 0.000 0.766 42 P CB 0.584 32.271 31.700 -0.022 0.000 1.242 43 D N -6.327 114.028 120.400 -0.074 0.000 2.417 43 D HA -0.051 4.492 4.640 -0.161 0.000 0.207 43 D C 1.399 177.615 176.300 -0.140 0.000 1.075 43 D CA 1.347 55.264 54.000 -0.138 0.000 0.851 43 D CB 0.055 40.757 40.800 -0.163 0.000 0.976 43 D HN 0.028 8.367 8.370 -0.051 0.000 0.505 44 E N -2.244 117.906 120.200 -0.082 0.000 2.482 44 E HA -0.226 4.083 4.350 -0.070 0.000 0.196 44 E C -0.184 176.383 176.600 -0.055 0.000 1.047 44 E CA 1.573 57.936 56.400 -0.061 0.000 0.869 44 E CB -0.727 28.954 29.700 -0.033 0.000 0.836 44 E HN 0.058 8.381 8.360 -0.062 0.000 0.520 45 D N -2.144 118.215 120.400 -0.067 0.000 2.289 45 D HA -0.021 4.598 4.640 -0.035 0.000 0.207 45 D C -1.199 175.058 176.300 -0.071 0.000 0.966 45 D CA 1.327 55.292 54.000 -0.058 0.000 0.868 45 D CB 0.376 41.138 40.800 -0.063 0.000 0.943 45 D HN -0.028 8.232 8.370 -0.077 0.064 0.514 46 I N -1.425 119.076 120.570 -0.114 0.000 2.330 46 I HA 0.129 4.221 4.170 -0.129 0.000 0.289 46 I C -0.865 175.163 176.117 -0.149 0.000 1.001 46 I CA -0.563 60.647 61.300 -0.151 0.000 1.193 46 I CB 0.895 38.767 38.000 -0.212 0.000 1.345 46 I HN -0.906 7.086 8.210 -0.129 0.141 0.461 47 T N 8.009 122.498 114.554 -0.108 0.000 2.797 47 T HA 0.312 4.612 4.350 -0.082 0.000 0.279 47 T C -1.548 173.092 174.700 -0.100 0.000 0.991 47 T CA -1.680 60.375 62.100 -0.075 0.000 0.979 47 T CB 1.642 70.507 68.868 -0.005 0.000 0.943 47 T HN 0.465 8.651 8.240 -0.091 0.000 0.444 48 A N 5.201 127.981 122.820 -0.068 0.000 2.273 48 A HA 0.292 4.529 4.320 -0.138 0.000 0.320 48 A C -1.185 176.446 177.584 0.079 0.000 1.358 48 A CA -1.100 50.932 52.037 -0.009 0.000 0.910 48 A CB 0.683 19.752 19.000 0.115 0.000 1.159 48 A HN 0.596 8.721 8.150 -0.042 0.000 0.526 49 S N 3.487 119.193 115.700 0.012 0.000 2.699 49 S HA 0.042 4.425 4.470 -0.145 0.000 0.251 49 S C -0.928 173.629 174.600 -0.073 0.000 1.179 49 S CA -0.297 57.785 58.200 -0.197 0.000 1.200 49 S CB -1.056 61.650 63.200 -0.824 0.000 0.848 49 S HN -0.126 8.193 8.310 0.015 0.000 0.472 50 S N -0.778 115.035 115.700 0.189 0.000 2.619 50 S HA 0.091 4.709 4.470 0.019 -0.137 0.179 50 S C -2.241 172.405 174.600 0.077 0.000 0.810 50 S CA 0.010 58.282 58.200 0.120 0.000 0.898 50 S CB 0.292 63.559 63.200 0.111 0.000 1.650 50 S HN -0.783 7.602 8.310 0.289 0.098 0.554 51 Q N -0.470 119.435 119.800 0.175 0.000 2.359 51 Q HA 0.222 4.590 4.340 0.048 0.000 0.275 51 Q C -1.713 174.396 176.000 0.183 0.000 1.082 51 Q CA -1.775 54.135 55.803 0.178 0.000 0.849 51 Q CB 2.268 31.194 28.738 0.312 0.000 1.377 51 Q HN -0.266 8.101 8.270 0.163 0.000 0.452 52 W N 3.318 124.615 121.300 -0.004 0.000 2.728 52 W HA 0.165 4.815 4.660 -0.016 0.000 0.270 52 W C -0.878 175.649 176.519 0.013 0.000 1.150 52 W CA 0.447 57.786 57.345 -0.011 0.000 1.518 52 W CB 2.095 31.535 29.460 -0.033 0.000 1.069 52 W HN 0.300 8.647 8.180 0.279 0.000 0.590 53 S N -2.470 113.183 115.700 -0.079 0.000 2.874 53 S HA 0.163 4.408 4.470 -0.375 0.000 0.318 53 S C -0.309 174.276 174.600 -0.026 0.000 1.109 53 S CA -1.141 56.938 58.200 -0.201 0.000 0.878 53 S CB 1.219 64.337 63.200 -0.138 0.000 1.307 53 S HN -0.883 7.534 8.310 0.179 0.000 0.592 54 E N -0.180 119.969 120.200 -0.085 0.000 2.437 54 E HA 0.150 4.561 4.350 0.102 0.000 0.189 54 E C -1.145 175.247 176.600 -0.347 0.000 1.054 54 E CA 0.906 57.224 56.400 -0.135 0.000 0.874 54 E CB 0.310 29.870 29.700 -0.232 0.000 1.011 54 E HN 0.342 8.621 8.360 -0.134 0.000 0.474 55 S N -3.416 112.226 115.700 -0.098 0.000 2.549 55 S HA 0.186 4.548 4.470 -0.180 0.000 0.225 55 S C 0.081 174.749 174.600 0.114 0.000 1.039 55 S CA 0.516 58.682 58.200 -0.056 0.000 0.942 55 S CB 1.136 64.317 63.200 -0.032 0.000 0.881 55 S HN -0.314 7.887 8.310 -0.015 0.100 0.503 56 T N -3.488 111.176 114.554 0.183 0.000 3.308 56 T HA 0.353 4.841 4.350 0.231 0.000 0.270 56 T C -1.432 173.501 174.700 0.388 0.000 0.992 56 T CA -1.779 60.465 62.100 0.240 0.000 0.931 56 T CB 0.774 69.750 68.868 0.179 0.000 1.142 56 T HN -0.756 7.581 8.240 0.161 0.000 0.525 57 A N -0.213 122.883 122.820 0.460 0.000 2.517 57 A HA 0.448 5.172 4.320 0.673 0.000 0.280 57 A C -1.195 176.573 177.584 0.306 0.000 1.353 57 A CA -1.534 50.804 52.037 0.501 0.000 0.907 57 A CB 1.790 21.035 19.000 0.408 0.000 1.495 57 A HN -0.558 7.794 8.150 0.453 0.070 0.506 58 A N -2.677 120.098 122.820 -0.076 0.000 1.887 58 A HA -0.091 4.012 4.320 -0.363 0.000 0.212 58 A C 0.760 178.189 177.584 -0.259 0.000 1.198 58 A CA 2.418 54.248 52.037 -0.345 0.000 0.628 58 A CB 0.238 18.892 19.000 -0.578 0.000 0.847 58 A HN 0.552 8.670 8.150 -0.055 0.000 0.449 59 K N -2.101 118.084 120.400 -0.357 0.000 2.160 59 K HA -0.330 3.792 4.320 -0.329 0.000 0.206 59 K C 0.599 176.938 176.600 -0.435 0.000 1.047 59 K CA 2.362 58.366 56.287 -0.472 0.000 0.930 59 K CB -0.445 31.640 32.500 -0.693 0.000 0.720 59 K HN 0.303 8.345 8.250 -0.347 0.000 0.450 60 Y N -4.253 116.042 120.300 -0.009 0.000 2.503 60 Y HA 0.176 4.884 4.550 0.001 -0.158 0.277 60 Y C 1.173 177.088 175.900 0.024 0.000 1.102 60 Y CA -0.746 57.361 58.100 0.012 0.000 1.261 60 Y CB 0.422 38.901 38.460 0.032 0.000 1.096 60 Y HN -0.642 7.426 8.280 -0.312 0.025 0.546 61 G N -0.437 108.455 108.800 0.153 0.000 2.916 61 G HA2 -0.081 3.976 3.960 0.161 0.000 0.280 61 G HA3 -0.081 4.085 3.960 0.166 -0.107 0.280 61 G C -0.742 174.186 174.900 0.046 0.000 0.758 61 G CA -0.541 44.638 45.100 0.132 0.000 1.993 61 G HN -0.624 7.543 8.290 0.115 0.192 0.564 62 R N 2.854 123.383 120.500 0.048 0.000 2.734 62 R HA -0.237 4.088 4.340 -0.025 0.000 0.266 62 R C 0.247 176.563 176.300 0.027 0.000 1.044 62 R CA 0.396 56.505 56.100 0.014 0.000 1.128 62 R CB 0.592 30.907 30.300 0.025 0.000 1.010 62 R HN -0.497 7.783 8.270 0.077 0.037 0.461 63 L N 2.991 124.220 121.223 0.010 0.000 1.921 63 L HA -0.252 4.107 4.340 0.032 0.000 0.219 63 L C 0.907 177.816 176.870 0.065 0.000 1.081 63 L CA 3.657 58.519 54.840 0.036 0.000 0.771 63 L CB 0.264 42.354 42.059 0.051 0.000 0.888 63 L HN 0.683 8.904 8.230 -0.014 0.000 0.433 64 D N -2.268 118.171 120.400 0.066 0.000 3.134 64 D HA 0.007 4.944 4.640 0.081 -0.248 0.248 64 D C -0.835 175.501 176.300 0.060 0.000 1.273 64 D CA -0.120 53.922 54.000 0.070 0.000 0.904 64 D CB -1.729 39.111 40.800 0.068 0.000 1.089 64 D HN 0.040 8.447 8.370 0.062 0.000 0.478 65 S N -1.126 114.611 115.700 0.062 0.000 2.663 65 S HA 0.073 4.576 4.470 0.055 0.000 0.264 65 S C -2.564 172.075 174.600 0.066 0.000 1.112 65 S CA -0.052 58.182 58.200 0.056 0.000 0.823 65 S CB 1.140 64.366 63.200 0.043 0.000 1.111 65 S HN -0.719 7.552 8.310 0.069 0.080 0.476 66 E N -0.999 119.239 120.200 0.062 0.000 2.522 66 E HA 0.374 4.776 4.350 0.086 0.000 0.315 66 E C -1.141 175.496 176.600 0.061 0.000 0.917 66 E CA 0.217 56.660 56.400 0.072 0.000 0.796 66 E CB 1.328 31.073 29.700 0.075 0.000 1.323 66 E HN 0.258 8.650 8.360 0.052 0.000 0.397 67 E N 3.903 124.145 120.200 0.070 0.000 2.434 67 E HA 0.159 4.531 4.350 0.038 0.000 0.207 67 E C -0.281 176.340 176.600 0.034 0.000 0.929 67 E CA -0.602 55.829 56.400 0.052 0.000 1.001 67 E CB 0.448 30.186 29.700 0.062 0.000 1.016 67 E HN 0.486 8.901 8.360 0.093 0.000 0.502 68 G N 0.614 109.445 108.800 0.052 0.000 2.558 68 G HA2 0.009 3.949 3.960 -0.033 0.000 0.218 68 G HA3 0.009 4.116 3.960 0.031 -0.128 0.218 68 G C -0.382 174.537 174.900 0.032 0.000 1.567 68 G CA 0.130 45.240 45.100 0.018 0.000 0.950 68 G HN -0.108 8.235 8.290 0.089 0.000 0.517 69 D N 0.389 120.827 120.400 0.062 0.000 2.840 69 D HA 0.022 4.687 4.640 0.042 0.000 0.277 69 D C 0.366 176.704 176.300 0.063 0.000 1.066 69 D CA 1.251 55.287 54.000 0.059 0.000 0.979 69 D CB 1.767 42.612 40.800 0.075 0.000 1.157 69 D HN -0.320 8.103 8.370 0.088 0.000 0.466 70 G N -2.058 106.793 108.800 0.085 0.000 4.073 70 G HA2 0.024 4.305 3.960 0.079 0.000 0.183 70 G HA3 0.024 4.030 3.960 0.076 0.000 0.183 70 G C -1.763 173.205 174.900 0.114 0.000 0.873 70 G CA 0.428 45.580 45.100 0.087 0.000 0.937 70 G HN 0.308 8.661 8.290 0.104 0.000 0.344 71 A N -0.748 122.151 122.820 0.131 0.000 2.610 71 A HA 0.361 4.791 4.320 0.183 0.000 0.291 71 A C -2.552 175.163 177.584 0.217 0.000 1.086 71 A CA -1.161 50.979 52.037 0.171 0.000 0.677 71 A CB 1.899 20.992 19.000 0.154 0.000 1.278 71 A HN -0.828 7.393 8.150 0.119 0.000 0.414 72 W N 1.716 123.054 121.300 0.064 0.000 2.388 72 W HA -0.035 4.835 4.660 0.076 -0.165 0.308 72 W C -1.623 174.932 176.519 0.061 0.000 1.263 72 W CA 0.255 57.636 57.345 0.061 0.000 1.286 72 W CB -0.545 28.936 29.460 0.035 0.000 1.294 72 W HN 0.062 8.468 8.180 0.377 0.000 0.493 73 c N 9.248 127.570 118.600 -0.462 0.000 2.811 73 c HA 0.530 4.656 4.570 -0.739 0.000 0.352 73 c C -2.237 171.582 174.090 -0.451 0.000 1.098 73 c CA -2.414 53.604 56.329 -0.518 0.000 1.295 73 c CB 2.940 45.324 42.510 -0.209 0.000 1.758 73 c HN -0.027 8.040 8.230 -0.272 0.000 0.488 74 P HA 0.037 4.392 4.420 -0.164 -0.034 0.296 74 P C -1.089 176.139 177.300 -0.120 0.000 1.295 74 P CA 0.123 63.075 63.100 -0.246 0.000 0.754 74 P CB 1.078 32.627 31.700 -0.253 0.000 1.311 75 E N -3.651 116.522 120.200 -0.044 0.000 2.501 75 E HA 0.095 4.299 4.350 -0.243 0.000 0.201 75 E C -0.744 175.774 176.600 -0.137 0.000 1.016 75 E CA 0.344 56.672 56.400 -0.120 0.000 0.920 75 E CB -0.029 29.686 29.700 0.025 0.000 1.023 75 E HN 0.283 8.641 8.360 -0.003 0.000 0.474 76 I N -3.996 116.510 120.570 -0.106 0.000 2.894 76 I HA 0.401 4.511 4.170 -0.101 0.000 0.302 76 I C -2.719 173.339 176.117 -0.099 0.000 1.188 76 I CA -3.518 57.727 61.300 -0.091 0.000 1.014 76 I CB 1.943 39.911 38.000 -0.053 0.000 1.242 76 I HN -0.770 7.308 8.210 -0.107 0.067 0.430 77 P HA 0.053 4.570 4.420 -0.103 -0.159 0.271 77 P C -1.387 175.866 177.300 -0.078 0.000 1.218 77 P CA -0.668 62.379 63.100 -0.088 0.000 0.780 77 P CB 0.617 32.272 31.700 -0.074 0.000 0.901 78 V N 1.340 121.199 119.914 -0.091 0.000 2.686 78 V HA 0.042 4.132 4.120 -0.050 0.000 0.295 78 V C -0.758 175.291 176.094 -0.075 0.000 1.057 78 V CA -0.303 61.953 62.300 -0.073 0.000 1.012 78 V CB 1.540 33.318 31.823 -0.076 0.000 1.006 78 V HN 0.084 8.123 8.190 -0.108 0.086 0.477 79 E N 4.854 125.029 120.200 -0.042 0.000 2.367 79 E HA 0.427 4.741 4.350 -0.060 0.000 0.273 79 E C -2.351 174.244 176.600 -0.008 0.000 0.903 79 E CA -3.246 53.134 56.400 -0.033 0.000 0.764 79 E CB 2.202 31.894 29.700 -0.014 0.000 1.252 79 E HN 0.121 8.469 8.360 -0.020 0.000 0.446 80 P HA 0.007 4.439 4.420 0.020 0.000 0.230 80 P C -1.040 176.277 177.300 0.028 0.000 1.158 80 P CA 1.183 64.295 63.100 0.019 0.000 0.769 80 P CB 0.433 32.150 31.700 0.028 0.000 0.807 81 D N -2.402 118.013 120.400 0.026 0.000 2.626 81 D HA 0.042 4.702 4.640 0.034 0.000 0.274 81 D C -0.315 176.006 176.300 0.035 0.000 1.045 81 D CA 0.952 54.970 54.000 0.031 0.000 0.925 81 D CB 1.303 42.118 40.800 0.026 0.000 1.260 81 D HN -0.054 8.259 8.370 0.019 0.068 0.490 82 D N 1.715 122.132 120.400 0.028 0.000 2.671 82 D HA 0.063 4.724 4.640 0.036 0.000 0.228 82 D C -0.773 175.554 176.300 0.044 0.000 1.102 82 D CA -0.152 53.867 54.000 0.031 0.000 1.044 82 D CB -1.137 39.673 40.800 0.017 0.000 1.113 82 D HN 0.136 8.517 8.370 0.020 0.000 0.480 83 L N 3.111 124.372 121.223 0.064 0.000 2.321 83 L HA 0.294 4.688 4.340 0.091 0.000 0.272 83 L C -0.024 176.921 176.870 0.124 0.000 1.050 83 L CA -0.143 54.753 54.840 0.093 0.000 0.893 83 L CB -1.008 41.108 42.059 0.096 0.000 1.272 83 L HN -0.096 8.117 8.230 0.061 0.054 0.435 84 K N 1.481 121.956 120.400 0.124 0.000 2.403 84 K HA 0.074 4.501 4.320 0.179 0.000 0.199 84 K C 0.262 176.958 176.600 0.160 0.000 1.199 84 K CA -0.193 56.180 56.287 0.144 0.000 0.924 84 K CB 0.639 33.190 32.500 0.086 0.000 1.137 84 K HN 0.436 8.743 8.250 0.096 0.000 0.510 85 E N -0.303 119.943 120.200 0.077 0.000 2.359 85 E HA -0.050 4.092 4.350 -0.347 0.000 0.255 85 E C -1.139 175.522 176.600 0.101 0.000 1.191 85 E CA -0.075 56.272 56.400 -0.087 0.000 0.952 85 E CB 1.990 31.656 29.700 -0.057 0.000 1.152 85 E HN -0.431 7.975 8.360 0.075 0.000 0.496 86 F N -6.697 113.348 119.950 0.158 0.000 3.410 86 F HA 0.139 4.813 4.527 0.244 0.000 0.328 86 F C -2.929 172.991 175.800 0.200 0.000 1.099 86 F CA -0.443 57.663 58.000 0.176 0.000 0.841 86 F CB 0.796 39.821 39.000 0.042 0.000 1.527 86 F HN 0.124 8.072 8.300 -0.399 0.113 0.478 87 L N -0.361 121.130 121.223 0.446 0.000 2.362 87 L HA 0.433 4.771 4.340 -0.005 0.000 0.275 87 L C -1.774 175.196 176.870 0.167 0.000 0.998 87 L CA -1.338 53.558 54.840 0.093 0.000 0.820 87 L CB 3.768 45.653 42.059 -0.290 0.000 1.270 87 L HN 0.616 9.145 8.230 0.498 0.000 0.415 88 Q N 5.100 124.949 119.800 0.081 0.000 2.307 88 Q HA 0.320 4.714 4.340 0.090 0.000 0.262 88 Q C -1.565 174.429 176.000 -0.009 0.000 0.961 88 Q CA -0.766 55.084 55.803 0.078 0.000 0.882 88 Q CB 3.144 31.957 28.738 0.126 0.000 1.264 88 Q HN 0.572 8.842 8.270 -0.001 0.000 0.446 89 I N 4.663 125.249 120.570 0.025 0.000 2.476 89 I HA 0.222 4.352 4.170 -0.066 0.000 0.281 89 I C -2.431 173.715 176.117 0.048 0.000 1.040 89 I CA -0.568 60.722 61.300 -0.018 0.000 1.094 89 I CB 2.272 40.226 38.000 -0.078 0.000 1.219 89 I HN 0.954 9.210 8.210 0.077 0.000 0.450 90 D N 6.854 127.277 120.400 0.038 0.000 2.225 90 D HA 0.176 4.865 4.640 0.082 0.000 0.248 90 D C -0.875 175.352 176.300 -0.122 0.000 1.096 90 D CA -0.768 53.246 54.000 0.023 0.000 0.863 90 D CB 1.966 42.838 40.800 0.120 0.000 1.156 90 D HN 0.010 8.385 8.370 0.008 0.000 0.450 91 L N 3.893 124.957 121.223 -0.264 0.000 2.352 91 L HA 0.232 4.524 4.340 -0.080 0.000 0.269 91 L C 0.103 176.806 176.870 -0.279 0.000 1.034 91 L CA -1.625 53.099 54.840 -0.193 0.000 0.806 91 L CB 1.681 43.658 42.059 -0.138 0.000 1.244 91 L HN 0.132 8.104 8.230 -0.430 0.000 0.447 92 H N 0.323 119.270 119.070 -0.205 0.000 2.254 92 H HA -0.336 4.124 4.556 -0.160 0.000 0.294 92 H C 0.012 175.116 175.328 -0.374 0.000 1.071 92 H CA 3.395 59.322 56.048 -0.202 0.000 1.228 92 H CB 0.497 30.247 29.762 -0.020 0.000 1.358 92 H HN 0.207 8.563 8.280 0.125 0.000 0.495 93 T N -5.612 108.658 114.554 -0.473 0.000 2.654 93 T HA -0.012 4.113 4.350 -0.374 0.000 0.289 93 T C -1.260 172.979 174.700 -0.768 0.000 1.062 93 T CA -1.248 60.557 62.100 -0.491 0.000 1.041 93 T CB 1.280 70.034 68.868 -0.189 0.000 1.417 93 T HN -0.521 7.214 8.240 -0.841 0.000 0.510 94 L N 2.313 123.301 121.223 -0.392 0.000 2.791 94 L HA -0.236 4.136 4.340 -0.180 -0.140 0.276 94 L C -1.224 175.426 176.870 -0.368 0.000 1.136 94 L CA 1.324 56.013 54.840 -0.251 0.000 1.008 94 L CB -0.475 41.552 42.059 -0.052 0.000 1.348 94 L HN 0.262 8.345 8.230 -0.245 0.000 0.476 95 H N 6.551 125.451 119.070 -0.284 0.000 2.797 95 H HA 0.186 4.214 4.556 -0.879 0.000 0.362 95 H C -1.378 173.755 175.328 -0.326 0.000 1.183 95 H CA -2.083 53.663 56.048 -0.504 0.000 1.197 95 H CB 4.441 34.039 29.762 -0.274 0.000 1.835 95 H HN 0.878 8.942 8.280 -0.189 0.103 0.567 96 F N -1.983 118.034 119.950 0.111 0.000 2.445 96 F HA 0.371 5.086 4.527 0.031 -0.169 0.348 96 F C -1.072 174.732 175.800 0.008 0.000 1.125 96 F CA -3.069 54.953 58.000 0.036 0.000 0.983 96 F CB 0.168 39.176 39.000 0.013 0.000 1.198 96 F HN 0.590 8.666 8.300 -0.374 0.000 0.436 97 I N 3.080 123.746 120.570 0.161 0.000 2.281 97 I HA 0.260 4.618 4.170 0.067 -0.148 0.293 97 I C 0.615 176.756 176.117 0.039 0.000 1.085 97 I CA -0.229 61.115 61.300 0.074 0.000 1.257 97 I CB -0.520 37.508 38.000 0.047 0.000 1.430 97 I HN 0.900 9.102 8.210 0.169 0.110 0.489 98 T N 5.554 120.136 114.554 0.046 0.000 3.022 98 T HA 0.051 4.407 4.350 0.010 0.000 0.250 98 T C -0.460 174.237 174.700 -0.006 0.000 1.060 98 T CA 0.158 62.269 62.100 0.019 0.000 1.013 98 T CB 1.077 69.961 68.868 0.027 0.000 0.982 98 T HN 0.075 8.351 8.240 0.061 0.000 0.508 99 L N 0.590 121.825 121.223 0.019 0.000 2.424 99 L HA 0.625 5.080 4.340 -0.050 -0.145 0.258 99 L C -2.993 173.925 176.870 0.080 0.000 0.995 99 L CA -0.556 54.287 54.840 0.005 0.000 0.821 99 L CB 4.676 46.726 42.059 -0.015 0.000 1.383 99 L HN -0.329 7.801 8.230 0.054 0.132 0.410 100 V N 2.599 122.529 119.914 0.027 0.000 2.808 100 V HA 0.634 5.030 4.120 0.268 -0.115 0.308 100 V C -2.328 173.784 176.094 0.031 0.000 1.099 100 V CA -2.827 59.551 62.300 0.130 0.000 0.920 100 V CB 4.147 36.074 31.823 0.172 0.000 1.014 100 V HN 0.461 8.607 8.190 -0.073 0.000 0.425 101 G N 6.206 115.095 108.800 0.148 0.000 2.432 101 G HA2 0.817 4.896 3.960 -0.128 0.000 0.331 101 G HA3 0.817 4.822 3.960 0.076 0.000 0.331 101 G C -2.950 171.978 174.900 0.047 0.000 1.170 101 G CA -1.337 43.778 45.100 0.025 0.000 0.943 101 G HN 0.943 9.436 8.290 0.338 0.000 0.483 102 T N -2.009 112.583 114.554 0.064 0.000 3.237 102 T HA 0.501 5.040 4.350 0.021 -0.177 0.319 102 T C -1.699 173.091 174.700 0.151 0.000 1.037 102 T CA -1.212 60.944 62.100 0.094 0.000 1.048 102 T CB 2.851 71.807 68.868 0.147 0.000 1.081 102 T HN 0.527 8.798 8.240 0.053 0.000 0.455 103 Q N 6.874 126.745 119.800 0.117 0.000 2.290 103 Q HA 0.321 4.737 4.340 0.127 0.000 0.259 103 Q C -1.259 174.833 176.000 0.154 0.000 0.941 103 Q CA -1.569 54.311 55.803 0.128 0.000 0.912 103 Q CB 3.291 32.096 28.738 0.112 0.000 1.244 103 Q HN 0.355 8.570 8.270 0.084 0.106 0.441 104 G N 2.985 111.874 108.800 0.148 0.000 2.476 104 G HA2 0.366 4.458 3.960 0.220 0.000 0.286 104 G HA3 0.366 4.402 3.960 0.126 0.000 0.286 104 G C -1.256 173.757 174.900 0.188 0.000 1.177 104 G CA -1.210 43.993 45.100 0.172 0.000 0.870 104 G HN 0.353 8.711 8.290 0.114 0.000 0.528 105 R N 2.246 122.872 120.500 0.211 0.000 2.679 105 R HA 0.045 4.502 4.340 0.196 0.000 0.269 105 R C -1.641 174.818 176.300 0.264 0.000 1.076 105 R CA 0.586 56.810 56.100 0.207 0.000 1.160 105 R CB 1.608 32.011 30.300 0.172 0.000 1.054 105 R HN -0.481 7.930 8.270 0.236 0.000 0.507 106 H N 0.650 119.787 119.070 0.112 0.000 3.159 106 H HA 0.030 4.711 4.556 0.095 -0.068 0.313 106 H C -2.054 173.311 175.328 0.062 0.000 1.071 106 H CA 0.559 56.665 56.048 0.096 0.000 1.451 106 H CB 2.030 31.874 29.762 0.136 0.000 2.075 106 H HN 0.137 8.542 8.280 0.208 0.000 0.443 107 A N 4.917 127.561 122.820 -0.294 0.000 3.129 107 A HA 0.259 4.534 4.320 -0.076 0.000 0.282 107 A C 0.018 177.462 177.584 -0.234 0.000 0.948 107 A CA -0.467 51.476 52.037 -0.157 0.000 1.027 107 A CB 0.538 19.525 19.000 -0.023 0.000 1.123 107 A HN 0.576 8.534 8.150 -0.425 -0.064 0.485 108 G N -0.319 108.214 108.800 -0.445 0.000 2.198 108 G HA2 -0.333 3.575 3.960 -0.087 0.000 0.260 108 G HA3 -0.333 3.567 3.960 -0.100 0.000 0.260 108 G C -0.227 174.557 174.900 -0.194 0.000 1.025 108 G CA 0.573 45.542 45.100 -0.218 0.000 0.769 108 G HN -0.054 7.791 8.290 -0.742 0.000 0.507 109 G N -2.490 106.100 108.800 -0.351 0.000 2.253 109 G HA2 -0.291 3.604 3.960 -0.109 0.000 0.209 109 G HA3 -0.291 3.636 3.960 -0.055 0.000 0.209 109 G C 0.135 174.991 174.900 -0.074 0.000 0.997 109 G CA -0.013 45.007 45.100 -0.134 0.000 0.640 109 G HN -0.233 7.580 8.290 -0.745 0.029 0.496 110 H N 3.010 121.989 119.070 -0.151 0.000 2.415 110 H HA -0.001 4.521 4.556 -0.057 0.000 0.297 110 H C 0.793 176.082 175.328 -0.067 0.000 1.048 110 H CA 1.563 57.560 56.048 -0.086 0.000 1.365 110 H CB 0.443 30.160 29.762 -0.075 0.000 1.421 110 H HN -0.445 7.640 8.280 -0.027 0.180 0.533 111 G N -1.549 107.258 108.800 0.011 0.000 4.084 111 G HA2 0.159 4.148 3.960 0.049 0.000 0.293 111 G HA3 0.159 4.153 3.960 0.057 0.000 0.293 111 G C 0.290 175.220 174.900 0.050 0.000 1.303 111 G CA -0.693 44.427 45.100 0.035 0.000 1.289 111 G HN 0.111 8.439 8.290 -0.062 -0.075 0.609 112 I N -4.962 115.628 120.570 0.034 0.000 2.676 112 I HA -0.146 4.111 4.170 0.144 0.000 0.259 112 I C 0.095 176.354 176.117 0.236 0.000 1.194 112 I CA -0.625 60.744 61.300 0.115 0.000 1.473 112 I CB -0.080 37.971 38.000 0.084 0.000 1.096 112 I HN -0.981 7.135 8.210 -0.020 0.082 0.443 113 E N 0.850 121.162 120.200 0.187 0.000 2.467 113 E HA -0.227 4.267 4.350 0.240 0.000 0.264 113 E C -1.106 175.727 176.600 0.388 0.000 1.020 113 E CA 1.684 58.218 56.400 0.225 0.000 0.945 113 E CB 0.433 30.181 29.700 0.079 0.000 0.942 113 E HN -0.229 8.152 8.360 0.096 0.036 0.449 114 F N -2.890 117.089 119.950 0.048 0.000 2.842 114 F HA 0.230 4.802 4.527 0.075 0.000 0.319 114 F C -2.264 173.581 175.800 0.076 0.000 1.159 114 F CA -1.577 56.465 58.000 0.072 0.000 0.902 114 F CB 1.508 40.559 39.000 0.086 0.000 1.311 114 F HN -0.294 8.042 8.300 0.060 0.000 0.453 115 A N 0.638 123.469 122.820 0.018 0.000 2.347 115 A HA 0.312 4.535 4.320 -0.162 0.000 0.287 115 A C -1.159 176.371 177.584 -0.090 0.000 1.199 115 A CA -2.355 49.654 52.037 -0.047 0.000 0.851 115 A CB -0.300 18.804 19.000 0.173 0.000 1.118 115 A HN 0.412 8.729 8.150 0.278 0.000 0.525 116 P HA -0.070 4.282 4.420 -0.114 0.000 0.219 116 P C -0.512 176.836 177.300 0.080 0.000 1.150 116 P CA 1.488 64.506 63.100 -0.136 0.000 0.814 116 P CB 0.745 32.348 31.700 -0.162 0.000 0.787 117 M N -5.446 114.221 119.600 0.111 0.000 2.755 117 M HA 0.449 5.172 4.480 0.079 -0.195 0.273 117 M C -2.191 174.260 176.300 0.251 0.000 1.278 117 M CA -0.119 55.248 55.300 0.113 0.000 0.819 117 M CB 5.776 38.397 32.600 0.035 0.000 1.694 117 M HN -0.638 7.680 8.290 0.081 0.020 0.460 118 Y N -6.334 114.037 120.300 0.119 0.000 2.522 118 Y HA 0.488 5.294 4.550 0.111 -0.190 0.326 118 Y C -2.667 173.267 175.900 0.056 0.000 1.198 118 Y CA -0.725 57.447 58.100 0.119 0.000 1.112 118 Y CB 1.831 40.414 38.460 0.206 0.000 1.342 118 Y HN 0.800 8.946 8.280 -0.222 0.000 0.460 119 K N 0.918 121.409 120.400 0.151 0.000 2.118 119 K HA 0.307 4.624 4.320 -0.005 0.000 0.267 119 K C -1.128 175.419 176.600 -0.088 0.000 0.991 119 K CA -0.791 55.517 56.287 0.034 0.000 0.916 119 K CB 2.514 35.044 32.500 0.050 0.000 1.041 119 K HN 0.649 8.931 8.250 0.211 0.094 0.455 120 I N 3.081 123.559 120.570 -0.153 0.000 2.428 120 I HA 0.319 4.074 4.170 -0.904 -0.127 0.279 120 I C -1.228 174.854 176.117 -0.059 0.000 1.040 120 I CA -1.127 59.910 61.300 -0.437 0.000 1.171 120 I CB -0.214 37.455 38.000 -0.552 0.000 1.312 120 I HN 0.199 8.420 8.210 0.019 0.000 0.470 121 N N 6.636 125.301 118.700 -0.058 0.000 2.515 121 N HA 0.473 5.424 4.740 0.146 -0.124 0.279 121 N C -0.731 174.883 175.510 0.173 0.000 1.164 121 N CA -0.288 52.798 53.050 0.059 0.000 0.982 121 N CB 3.181 41.629 38.487 -0.065 0.000 1.170 121 N HN 0.150 8.434 8.380 -0.160 0.000 0.474 122 Y N -1.794 118.579 120.300 0.122 0.000 2.609 122 Y HA 0.729 5.494 4.550 0.153 -0.123 0.342 122 Y C -2.296 173.723 175.900 0.199 0.000 1.058 122 Y CA -2.245 55.951 58.100 0.159 0.000 1.055 122 Y CB 3.663 42.225 38.460 0.171 0.000 1.292 122 Y HN 0.993 9.197 8.280 -0.128 0.000 0.476 123 S N -1.171 114.737 115.700 0.347 0.000 2.543 123 S HA 0.398 4.952 4.470 0.140 0.000 0.274 123 S C -0.212 174.634 174.600 0.410 0.000 1.149 123 S CA -0.678 57.687 58.200 0.274 0.000 0.866 123 S CB 3.895 67.236 63.200 0.234 0.000 1.111 123 S HN 0.571 9.159 8.310 0.464 0.000 0.457 124 R N 3.686 124.380 120.500 0.324 0.000 2.055 124 R HA -0.113 4.426 4.340 0.332 0.000 0.221 124 R C 0.134 176.671 176.300 0.394 0.000 1.154 124 R CA 3.080 59.373 56.100 0.322 0.000 0.975 124 R CB 0.065 30.499 30.300 0.223 0.000 0.869 124 R HN 0.556 8.967 8.270 0.234 0.000 0.437 125 D N -3.451 117.079 120.400 0.216 0.000 2.249 125 D HA -0.007 4.780 4.640 0.245 0.000 0.205 125 D C 0.642 176.772 176.300 -0.282 0.000 0.962 125 D CA 0.945 55.013 54.000 0.112 0.000 0.860 125 D CB 0.432 41.243 40.800 0.017 0.000 0.955 125 D HN -0.275 8.182 8.370 0.146 0.000 0.505 126 G N -1.563 107.016 108.800 -0.369 0.000 2.259 126 G HA2 -0.312 3.260 3.960 -0.646 0.000 0.217 126 G HA3 -0.312 2.630 3.960 -1.697 0.000 0.217 126 G C 0.851 175.610 174.900 -0.235 0.000 1.001 126 G CA 0.284 44.888 45.100 -0.827 0.000 0.627 126 G HN 0.162 8.425 8.290 -0.044 0.000 0.501 127 T N 0.504 114.948 114.554 -0.183 0.000 2.684 127 T HA -0.108 4.165 4.350 -0.128 0.000 0.253 127 T C 0.146 174.638 174.700 -0.347 0.000 1.057 127 T CA 1.633 63.623 62.100 -0.182 0.000 1.162 127 T CB 0.146 68.903 68.868 -0.185 0.000 0.868 127 T HN -0.195 7.853 8.240 -0.196 0.075 0.409 128 R N 0.738 121.085 120.500 -0.256 0.000 2.537 128 R HA -0.064 3.971 4.340 -0.508 0.000 0.280 128 R C -0.850 175.391 176.300 -0.100 0.000 1.058 128 R CA 0.339 56.260 56.100 -0.299 0.000 1.057 128 R CB 0.482 30.685 30.300 -0.161 0.000 0.973 128 R HN -0.076 8.095 8.270 -0.165 0.000 0.438 129 W N 2.029 123.237 121.300 -0.153 0.000 2.318 129 W HA 0.338 4.878 4.660 -0.200 0.000 0.315 129 W C -0.390 175.985 176.519 -0.239 0.000 1.033 129 W CA -2.677 54.554 57.345 -0.190 0.000 1.275 129 W CB 0.548 29.905 29.460 -0.170 0.000 1.250 129 W HN -0.039 7.939 8.180 -0.336 0.000 0.421 130 I N 5.204 125.645 120.570 -0.215 0.000 2.377 130 I HA 0.303 4.367 4.170 -0.177 0.000 0.293 130 I C -0.562 175.373 176.117 -0.304 0.000 0.987 130 I CA -2.329 58.735 61.300 -0.394 0.000 1.185 130 I CB 1.279 38.790 38.000 -0.814 0.000 1.341 130 I HN 0.638 8.667 8.210 -0.303 0.000 0.455 131 S N 6.367 122.040 115.700 -0.045 0.000 2.448 131 S HA -0.097 4.569 4.470 0.112 -0.129 0.279 131 S C -0.450 174.306 174.600 0.260 0.000 1.195 131 S CA -0.560 57.699 58.200 0.097 0.000 1.051 131 S CB -0.263 62.975 63.200 0.064 0.000 0.948 131 S HN 0.402 8.691 8.310 -0.035 0.000 0.493 132 W N 5.873 127.315 121.300 0.237 0.000 2.347 132 W HA -0.152 4.757 4.660 0.415 0.000 0.333 132 W C -1.064 175.523 176.519 0.113 0.000 1.383 132 W CA 1.380 58.879 57.345 0.257 0.000 1.283 132 W CB 0.776 30.335 29.460 0.166 0.000 1.253 132 W HN -0.632 7.863 8.180 0.524 0.000 0.563 133 R N 9.678 129.758 120.500 -0.700 0.000 2.338 133 R HA 0.052 4.056 4.340 -0.560 0.000 0.317 133 R C -1.908 173.615 176.300 -1.296 0.000 0.968 133 R CA -0.807 54.841 56.100 -0.753 0.000 0.849 133 R CB 1.638 31.731 30.300 -0.346 0.000 1.128 133 R HN 0.052 7.982 8.270 -0.568 0.000 0.448 134 N N 3.874 121.873 118.700 -1.168 0.000 2.445 134 N HA -0.016 4.082 4.740 -1.070 0.000 0.264 134 N C 1.663 176.988 175.510 -0.308 0.000 1.227 134 N CA -0.340 52.211 53.050 -0.832 0.000 0.963 134 N CB 1.831 40.105 38.487 -0.355 0.000 1.188 134 N HN -0.159 7.730 8.380 -0.818 0.000 0.491 135 R N 3.043 123.473 120.500 -0.116 0.000 2.241 135 R HA -0.213 4.057 4.340 -0.117 0.000 0.224 135 R C 1.181 177.425 176.300 -0.093 0.000 1.101 135 R CA 2.477 58.527 56.100 -0.084 0.000 0.995 135 R CB -0.510 29.766 30.300 -0.041 0.000 0.870 135 R HN 0.018 8.268 8.270 -0.033 0.000 0.463 136 H N -3.239 115.785 119.070 -0.076 0.000 2.470 136 H HA 0.039 4.576 4.556 -0.033 0.000 0.289 136 H C 0.312 175.601 175.328 -0.065 0.000 1.033 136 H CA 0.810 56.829 56.048 -0.048 0.000 1.331 136 H CB 0.328 30.079 29.762 -0.017 0.000 1.414 136 H HN -0.335 7.987 8.280 0.159 0.053 0.545 137 G N -1.621 107.180 108.800 0.001 0.000 2.145 137 G HA2 -0.281 3.626 3.960 -0.089 0.000 0.176 137 G HA3 -0.281 3.665 3.960 -0.024 0.000 0.176 137 G C -1.249 173.629 174.900 -0.036 0.000 1.013 137 G CA -0.239 44.835 45.100 -0.043 0.000 0.689 137 G HN -0.415 7.711 8.290 -0.038 0.141 0.506 138 K N -0.458 119.915 120.400 -0.044 0.000 2.559 138 K HA 0.256 4.564 4.320 -0.020 0.000 0.249 138 K C -0.361 176.211 176.600 -0.047 0.000 0.958 138 K CA -1.521 54.749 56.287 -0.027 0.000 0.901 138 K CB 0.333 32.836 32.500 0.004 0.000 1.124 138 K HN -0.230 7.987 8.250 -0.055 0.000 0.437 139 Q N 1.810 121.587 119.800 -0.039 0.000 2.135 139 Q HA -0.259 4.248 4.340 -0.059 -0.202 0.204 139 Q C 0.092 176.154 176.000 0.103 0.000 0.981 139 Q CA 2.628 58.435 55.803 0.006 0.000 0.856 139 Q CB 0.534 29.284 28.738 0.020 0.000 0.902 139 Q HN 0.402 8.652 8.270 -0.033 0.000 0.425 140 V N -3.233 116.711 119.914 0.051 0.000 2.715 140 V HA -0.230 3.899 4.120 0.015 0.000 0.299 140 V C -0.745 175.344 176.094 -0.008 0.000 1.054 140 V CA 0.479 62.789 62.300 0.017 0.000 1.077 140 V CB 0.092 31.916 31.823 0.001 0.000 0.972 140 V HN -0.540 7.652 8.190 0.027 0.014 0.484 141 L N 5.836 126.952 121.223 -0.178 0.000 2.334 141 L HA 0.311 4.618 4.340 -0.055 0.000 0.273 141 L C -1.393 175.233 176.870 -0.407 0.000 1.013 141 L CA -1.705 52.967 54.840 -0.280 0.000 0.816 141 L CB 3.981 45.773 42.059 -0.447 0.000 1.278 141 L HN 0.768 8.713 8.230 -0.277 0.119 0.431 142 D N 2.541 122.853 120.400 -0.145 0.000 2.443 142 D HA -0.124 4.514 4.640 -0.004 0.000 0.239 142 D C 0.249 176.621 176.300 0.121 0.000 1.136 142 D CA 1.654 55.658 54.000 0.006 0.000 0.879 142 D CB 0.475 41.345 40.800 0.116 0.000 1.195 142 D HN 0.078 8.415 8.370 -0.056 0.000 0.443 143 G N 2.518 111.471 108.800 0.254 0.000 2.679 143 G HA2 -0.169 4.343 3.960 0.921 0.000 0.158 143 G HA3 -0.169 4.293 3.960 0.457 -0.228 0.158 143 G C -1.002 174.228 174.900 0.550 0.000 1.702 143 G CA -0.013 45.415 45.100 0.547 0.000 1.041 143 G HN 0.345 8.674 8.290 0.174 0.065 0.507 144 N N 0.493 119.445 118.700 0.419 0.000 2.487 144 N HA 0.073 4.928 4.740 0.192 0.000 0.292 144 N C 0.083 175.381 175.510 -0.354 0.000 1.108 144 N CA -0.657 52.451 53.050 0.097 0.000 0.956 144 N CB 2.217 40.813 38.487 0.182 0.000 1.176 144 N HN -0.471 8.245 8.380 0.560 0.000 0.484 145 S N 2.298 117.424 115.700 -0.956 0.000 2.475 145 S HA 0.047 4.218 4.470 -0.498 0.000 0.224 145 S C 0.357 174.684 174.600 -0.455 0.000 1.042 145 S CA 1.050 58.808 58.200 -0.737 0.000 0.935 145 S CB 0.976 63.589 63.200 -0.978 0.000 0.801 145 S HN 0.209 7.666 8.310 -1.422 0.000 0.509 146 N N 2.245 120.703 118.700 -0.402 0.000 2.477 146 N HA 0.433 4.978 4.740 -0.326 0.000 0.284 146 N C -1.484 173.811 175.510 -0.359 0.000 1.182 146 N CA -1.941 50.902 53.050 -0.345 0.000 0.949 146 N CB 1.541 39.830 38.487 -0.330 0.000 1.204 146 N HN -0.347 8.035 8.380 -0.403 -0.244 0.526 147 P HA -0.090 4.166 4.420 -0.274 0.000 0.215 147 P C -1.080 176.179 177.300 -0.069 0.000 1.157 147 P CA 2.514 65.490 63.100 -0.207 0.000 0.859 147 P CB 0.765 32.408 31.700 -0.095 0.000 0.786 148 Y N -8.546 111.634 120.300 -0.200 0.000 2.652 148 Y HA 0.232 4.966 4.550 -0.015 -0.194 0.274 148 Y C -1.534 174.333 175.900 -0.054 0.000 1.148 148 Y CA -2.127 55.908 58.100 -0.109 0.000 1.219 148 Y CB 0.176 38.517 38.460 -0.199 0.000 1.337 148 Y HN -0.625 7.278 8.280 -0.629 0.000 0.490 149 D N 1.684 121.593 120.400 -0.818 0.000 2.533 149 D HA -0.141 4.345 4.640 -0.257 0.000 0.236 149 D C 0.057 176.279 176.300 -0.130 0.000 1.137 149 D CA 1.175 54.906 54.000 -0.447 0.000 0.867 149 D CB 0.443 40.919 40.800 -0.540 0.000 1.170 149 D HN -0.432 6.981 8.370 -1.595 0.000 0.474 150 I N 3.554 124.111 120.570 -0.022 0.000 2.775 150 I HA -0.298 3.917 4.170 0.075 0.000 0.290 150 I C -1.078 175.100 176.117 0.102 0.000 1.203 150 I CA 0.566 61.892 61.300 0.044 0.000 1.433 150 I CB -0.219 37.796 38.000 0.024 0.000 1.354 150 I HN 0.229 8.428 8.210 -0.017 0.000 0.579 151 F N 10.477 130.407 119.950 -0.035 0.000 2.426 151 F HA 0.226 4.725 4.527 -0.046 0.000 0.348 151 F C -2.455 173.337 175.800 -0.012 0.000 1.124 151 F CA -2.126 55.862 58.000 -0.021 0.000 1.008 151 F CB 2.576 41.590 39.000 0.022 0.000 1.139 151 F HN 0.339 8.770 8.300 0.218 0.000 0.452 152 L N 6.660 127.563 121.223 -0.534 0.000 2.334 152 L HA 0.704 4.953 4.340 -0.463 -0.187 0.276 152 L C -0.553 175.858 176.870 -0.766 0.000 1.014 152 L CA -2.180 52.327 54.840 -0.556 0.000 0.815 152 L CB 1.466 43.311 42.059 -0.357 0.000 1.268 152 L HN 0.262 8.317 8.230 -0.291 0.000 0.428 153 K N 3.204 123.292 120.400 -0.520 0.000 2.541 153 K HA 0.261 4.372 4.320 -0.348 0.000 0.250 153 K C -1.686 174.806 176.600 -0.179 0.000 0.950 153 K CA -1.656 54.414 56.287 -0.361 0.000 0.805 153 K CB 2.990 35.304 32.500 -0.310 0.000 1.166 153 K HN 0.903 8.820 8.250 -0.375 0.107 0.430 154 D N 5.579 125.911 120.400 -0.114 0.000 2.348 154 D HA -0.059 4.662 4.640 -0.072 -0.125 0.253 154 D C -0.989 175.292 176.300 -0.031 0.000 1.161 154 D CA -0.347 53.617 54.000 -0.061 0.000 0.876 154 D CB 0.147 40.930 40.800 -0.028 0.000 1.160 154 D HN 0.155 8.462 8.370 -0.104 0.000 0.459 155 L N 2.055 123.243 121.223 -0.059 0.000 2.305 155 L HA 0.038 4.340 4.340 -0.064 0.000 0.281 155 L C -0.386 176.571 176.870 0.144 0.000 1.085 155 L CA -0.702 54.105 54.840 -0.056 0.000 0.813 155 L CB -0.279 41.609 42.059 -0.285 0.000 1.157 155 L HN 0.370 8.433 8.230 -0.067 0.127 0.436 156 E N 2.409 122.829 120.200 0.368 0.000 2.378 156 E HA 0.312 4.785 4.350 0.204 0.000 0.282 156 E C -2.584 174.197 176.600 0.302 0.000 0.910 156 E CA -2.586 53.979 56.400 0.275 0.000 0.816 156 E CB 2.710 32.510 29.700 0.167 0.000 1.359 156 E HN 0.110 8.845 8.360 0.624 0.000 0.397 157 P HA 0.156 4.654 4.420 0.130 0.000 0.273 157 P C -2.548 174.954 177.300 0.337 0.000 1.250 157 P CA -1.017 62.204 63.100 0.201 0.000 0.793 157 P CB -0.668 31.088 31.700 0.094 0.000 1.011 158 P HA 0.097 4.599 4.420 0.044 -0.056 0.296 158 P C -0.931 176.404 177.300 0.059 0.000 1.295 158 P CA -0.439 62.710 63.100 0.082 0.000 0.754 158 P CB 1.240 32.961 31.700 0.035 0.000 1.311 159 I N -0.697 119.861 120.570 -0.020 0.000 2.466 159 I HA 0.193 4.250 4.170 -0.189 0.000 0.279 159 I C -1.360 174.773 176.117 0.027 0.000 1.033 159 I CA -0.617 60.628 61.300 -0.093 0.000 1.123 159 I CB 2.152 40.070 38.000 -0.137 0.000 1.237 159 I HN 0.098 8.201 8.210 0.004 0.110 0.460 160 V N 10.112 130.038 119.914 0.020 0.000 2.348 160 V HA 0.694 5.283 4.120 0.450 -0.199 0.270 160 V C -1.869 174.348 176.094 0.206 0.000 1.037 160 V CA -1.262 61.180 62.300 0.236 0.000 0.872 160 V CB 0.976 32.900 31.823 0.169 0.000 1.002 160 V HN 0.323 8.449 8.190 -0.107 0.000 0.464 161 A N 6.524 129.478 122.820 0.224 0.000 2.457 161 A HA 0.440 4.891 4.320 0.218 0.000 0.305 161 A C -2.576 175.051 177.584 0.072 0.000 1.110 161 A CA 0.064 52.227 52.037 0.210 0.000 0.616 161 A CB 2.386 21.590 19.000 0.340 0.000 1.371 161 A HN 0.472 8.757 8.150 0.226 0.000 0.525 162 R N -0.650 119.869 120.500 0.030 0.000 2.419 162 R HA 0.374 4.645 4.340 -0.350 -0.141 0.235 162 R C -1.371 174.575 176.300 -0.590 0.000 0.899 162 R CA -0.469 55.435 56.100 -0.326 0.000 1.048 162 R CB 3.054 33.101 30.300 -0.422 0.000 1.182 162 R HN -0.171 8.217 8.270 0.197 0.000 0.544 163 F N -2.675 117.323 119.950 0.080 0.000 2.556 163 F HA 0.336 4.895 4.527 0.052 0.000 0.314 163 F C -2.087 173.787 175.800 0.124 0.000 1.106 163 F CA -0.977 57.072 58.000 0.082 0.000 0.911 163 F CB 3.894 42.944 39.000 0.083 0.000 1.190 163 F HN 0.020 8.497 8.300 0.295 0.000 0.448 164 V N 0.985 121.055 119.914 0.260 0.000 2.876 164 V HA 0.495 4.891 4.120 0.268 -0.115 0.312 164 V C -1.496 174.724 176.094 0.210 0.000 1.085 164 V CA -1.582 60.865 62.300 0.245 0.000 0.945 164 V CB 3.756 35.730 31.823 0.252 0.000 1.017 164 V HN 1.072 9.394 8.190 0.220 0.000 0.428 165 R N 1.768 122.380 120.500 0.186 0.000 2.744 165 R HA 0.642 5.188 4.340 0.161 -0.110 0.279 165 R C -1.601 174.836 176.300 0.228 0.000 0.977 165 R CA -1.663 54.511 56.100 0.123 0.000 0.906 165 R CB 4.045 34.235 30.300 -0.184 0.000 1.197 165 R HN 0.913 9.171 8.270 0.168 0.113 0.463 166 F N 1.173 121.116 119.950 -0.011 0.000 2.529 166 F HA 0.719 5.499 4.527 0.111 -0.186 0.320 166 F C -1.286 174.588 175.800 0.123 0.000 1.118 166 F CA -1.493 56.541 58.000 0.056 0.000 0.915 166 F CB 4.194 43.178 39.000 -0.026 0.000 1.161 166 F HN 0.912 9.293 8.300 0.319 0.110 0.445 167 I N 1.993 122.710 120.570 0.245 0.000 2.465 167 I HA 0.483 4.850 4.170 0.330 0.000 0.291 167 I C -2.242 174.054 176.117 0.298 0.000 1.014 167 I CA -3.441 58.014 61.300 0.258 0.000 1.093 167 I CB 3.290 41.374 38.000 0.140 0.000 1.267 167 I HN 0.750 9.055 8.210 0.157 0.000 0.431 168 P HA 0.043 4.657 4.420 0.322 0.000 0.271 168 P C -1.504 175.904 177.300 0.179 0.000 1.220 168 P CA -0.683 62.573 63.100 0.260 0.000 0.768 168 P CB 0.123 31.946 31.700 0.205 0.000 0.848 169 V N 5.196 125.211 119.914 0.168 0.000 2.531 169 V HA 0.304 4.472 4.120 0.080 0.000 0.301 169 V C -1.327 174.795 176.094 0.047 0.000 1.034 169 V CA -1.314 61.044 62.300 0.097 0.000 0.865 169 V CB 3.020 34.897 31.823 0.090 0.000 0.995 169 V HN 0.499 8.745 8.190 0.224 0.079 0.424 170 T N 0.967 115.526 114.554 0.009 0.000 2.883 170 T HA 0.291 4.621 4.350 -0.034 0.000 0.301 170 T C -1.097 173.608 174.700 0.009 0.000 1.158 170 T CA -1.972 60.104 62.100 -0.041 0.000 1.007 170 T CB 3.140 71.911 68.868 -0.163 0.000 1.186 170 T HN -0.075 8.176 8.240 0.019 0.000 0.499 171 D N -0.445 120.007 120.400 0.086 0.000 2.342 171 D HA 0.095 4.790 4.640 0.092 0.000 0.221 171 D C -1.165 175.292 176.300 0.262 0.000 1.101 171 D CA 0.236 54.332 54.000 0.159 0.000 0.837 171 D CB 0.348 41.243 40.800 0.159 0.000 0.938 171 D HN 0.380 8.813 8.370 0.106 0.000 0.508 172 H N -6.384 112.676 119.070 -0.017 0.000 2.951 172 H HA 0.077 4.627 4.556 -0.010 0.000 0.292 172 H C -1.964 173.352 175.328 -0.021 0.000 1.412 172 H CA -1.628 54.410 56.048 -0.017 0.000 1.206 172 H CB 1.045 30.796 29.762 -0.020 0.000 1.862 172 H HN -0.567 7.587 8.280 -0.066 0.086 0.502 173 S N 2.710 118.396 115.700 -0.023 0.000 2.481 173 S HA 0.148 4.760 4.470 -0.105 -0.205 0.282 173 S C -0.635 173.875 174.600 -0.149 0.000 1.243 173 S CA 1.238 59.389 58.200 -0.082 0.000 1.078 173 S CB 0.027 63.218 63.200 -0.015 0.000 0.916 173 S HN 0.230 8.593 8.310 0.087 0.000 0.495 174 M N 1.573 121.042 119.600 -0.219 0.000 2.643 174 M HA 0.413 4.821 4.480 -0.119 0.000 0.276 174 M C -2.930 173.271 176.300 -0.165 0.000 1.200 174 M CA -0.901 54.277 55.300 -0.202 0.000 0.863 174 M CB 3.691 36.088 32.600 -0.337 0.000 1.711 174 M HN 0.667 8.732 8.290 -0.204 0.103 0.492 175 N N 2.027 120.653 118.700 -0.124 0.000 2.479 175 N HA 0.145 4.813 4.740 -0.121 0.000 0.285 175 N C -1.512 173.935 175.510 -0.105 0.000 1.075 175 N CA 0.209 53.192 53.050 -0.112 0.000 0.967 175 N CB 1.185 39.615 38.487 -0.095 0.000 1.137 175 N HN 0.199 8.517 8.380 -0.103 0.000 0.472 176 V N -2.445 117.406 119.914 -0.104 0.000 2.588 176 V HA 0.345 4.444 4.120 -0.037 0.000 0.304 176 V C -2.442 173.622 176.094 -0.050 0.000 1.042 176 V CA -1.783 60.480 62.300 -0.061 0.000 0.877 176 V CB 2.184 33.975 31.823 -0.053 0.000 0.996 176 V HN 0.038 8.152 8.190 -0.126 0.000 0.425 177 c N 4.808 123.430 118.600 0.036 0.000 2.442 177 c HA 0.702 5.430 4.570 -0.020 -0.170 0.335 177 c C -1.464 172.724 174.090 0.164 0.000 1.134 177 c CA -1.100 55.260 56.329 0.052 0.000 1.344 177 c CB 1.383 43.913 42.510 0.033 0.000 1.956 177 c HN 0.571 8.854 8.230 0.089 0.000 0.438 178 M N 0.632 120.370 119.600 0.230 0.000 2.643 178 M HA 0.446 5.101 4.480 0.215 -0.046 0.276 178 M C -2.030 174.436 176.300 0.278 0.000 1.200 178 M CA -0.154 55.293 55.300 0.244 0.000 0.863 178 M CB 3.960 36.704 32.600 0.240 0.000 1.711 178 M HN -0.326 8.125 8.290 0.268 0.000 0.492 179 R N -0.597 120.007 120.500 0.173 0.000 2.643 179 R HA 0.412 4.804 4.340 0.087 0.000 0.272 179 R C -0.836 175.437 176.300 -0.044 0.000 0.995 179 R CA -1.555 54.589 56.100 0.074 0.000 1.032 179 R CB 1.893 32.230 30.300 0.063 0.000 1.126 179 R HN 0.409 8.774 8.270 0.158 0.000 0.505 180 V N -4.381 115.411 119.914 -0.203 0.000 3.102 180 V HA 0.829 4.970 4.120 -0.213 -0.148 0.312 180 V C -1.295 174.600 176.094 -0.332 0.000 1.135 180 V CA -2.756 59.342 62.300 -0.337 0.000 1.022 180 V CB 3.913 35.317 31.823 -0.699 0.000 1.056 180 V HN 0.101 8.143 8.190 -0.247 0.000 0.436 181 E N 0.857 120.890 120.200 -0.278 0.000 2.363 181 E HA 0.195 4.354 4.350 -0.318 0.000 0.281 181 E C -2.306 174.195 176.600 -0.164 0.000 0.953 181 E CA -1.150 55.112 56.400 -0.230 0.000 0.778 181 E CB 4.498 34.133 29.700 -0.108 0.000 1.220 181 E HN 0.382 8.597 8.360 -0.242 0.000 0.431 182 L N 2.742 123.813 121.223 -0.253 0.000 2.292 182 L HA 0.060 4.418 4.340 0.029 0.000 0.284 182 L C -1.194 175.521 176.870 -0.259 0.000 1.065 182 L CA -0.271 54.497 54.840 -0.121 0.000 0.806 182 L CB -0.140 41.874 42.059 -0.076 0.000 1.175 182 L HN 0.365 8.410 8.230 -0.307 0.000 0.431 183 Y N 0.733 121.010 120.300 -0.038 0.000 2.562 183 Y HA 0.103 4.745 4.550 -0.031 -0.111 0.343 183 Y C -0.164 175.713 175.900 -0.038 0.000 1.025 183 Y CA -1.467 56.611 58.100 -0.036 0.000 1.082 183 Y CB 4.388 42.827 38.460 -0.036 0.000 1.264 183 Y HN 0.723 9.047 8.280 0.200 0.076 0.478 184 G N -0.724 108.138 108.800 0.104 0.000 2.291 184 G HA2 -0.142 3.835 3.960 0.028 0.000 0.249 184 G HA3 -0.142 4.052 3.960 0.045 -0.207 0.249 184 G C -2.080 172.788 174.900 -0.054 0.000 1.340 184 G CA -0.108 45.009 45.100 0.029 0.000 1.017 184 G HN -0.206 8.064 8.290 0.129 0.097 0.470 185 c N 2.798 121.376 118.600 -0.036 0.000 2.482 185 c HA 0.181 4.742 4.570 -0.158 -0.085 0.378 185 c C -0.399 173.516 174.090 -0.292 0.000 1.284 185 c CA 1.708 57.971 56.329 -0.111 0.000 1.826 185 c CB -2.060 40.479 42.510 0.049 0.000 2.473 185 c HN 0.099 8.360 8.230 0.051 0.000 0.562 186 V N 0.000 119.671 119.914 -0.404 0.000 2.409 186 V HA 0.000 3.341 4.120 -1.298 0.000 0.244 186 V CA 0.000 61.784 62.300 -0.860 0.000 1.235 186 V CB 0.000 31.439 31.823 -0.641 0.000 1.184 186 V HN 0.000 8.016 8.190 -0.290 0.000 0.556