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 2jtz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL DATA SEQUENCE FRMXDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEFLEFMKGV 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 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 D N 1.790 122.192 120.400 0.004 0.000 2.419 2 D HA 0.099 4.744 4.640 0.009 0.000 0.219 2 D C -2.100 174.212 176.300 0.019 0.000 1.349 2 D CA 0.177 54.183 54.000 0.010 0.000 0.964 2 D CB 1.330 42.136 40.800 0.009 0.000 1.463 2 D HN -0.291 8.081 8.370 0.002 0.000 0.573 3 D N 1.415 121.830 120.400 0.025 0.000 9.024 3 D HA -0.240 4.426 4.640 0.043 0.000 0.279 3 D C 0.879 177.210 176.300 0.051 0.000 2.512 3 D CA 0.280 54.306 54.000 0.044 0.000 2.322 3 D CB 0.884 41.716 40.800 0.054 0.000 0.967 3 D HN -0.142 8.239 8.370 0.019 0.000 0.684 4 I N 3.987 124.593 120.570 0.060 0.000 2.151 4 I HA -0.378 3.794 4.170 0.003 0.000 0.243 4 I C 0.863 176.995 176.117 0.024 0.000 1.080 4 I CA 2.435 63.756 61.300 0.035 0.000 1.339 4 I CB 0.066 38.093 38.000 0.044 0.000 1.039 4 I HN 0.042 8.291 8.210 0.065 0.000 0.409 5 Y N -1.593 118.703 120.300 -0.007 0.000 2.153 5 Y HA -0.360 4.186 4.550 -0.007 0.000 0.289 5 Y C 2.007 177.903 175.900 -0.007 0.000 1.127 5 Y CA 4.213 62.309 58.100 -0.007 0.000 1.131 5 Y CB -0.291 38.166 38.460 -0.006 0.000 0.995 5 Y HN -0.407 8.032 8.280 0.265 0.000 0.505 6 K N -0.783 119.719 120.400 0.169 0.000 2.218 6 K HA -0.465 3.915 4.320 0.100 0.000 0.205 6 K C 1.980 178.607 176.600 0.044 0.000 1.046 6 K CA 2.966 59.307 56.287 0.091 0.000 0.933 6 K CB -0.537 32.001 32.500 0.062 0.000 0.728 6 K HN 0.013 8.373 8.250 0.184 0.000 0.454 7 A N -2.769 120.066 122.820 0.025 0.000 1.968 7 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 7 A C 1.508 179.077 177.584 -0.025 0.000 1.169 7 A CA 2.658 54.693 52.037 -0.004 0.000 0.638 7 A CB -0.581 18.411 19.000 -0.013 0.000 0.812 7 A HN 0.158 8.207 8.150 0.037 0.123 0.446 8 A N -1.246 121.545 122.820 -0.048 0.000 1.897 8 A HA -0.177 4.097 4.320 -0.077 0.000 0.215 8 A C 1.493 179.053 177.584 -0.041 0.000 1.181 8 A CA 2.568 54.557 52.037 -0.080 0.000 0.620 8 A CB -0.274 18.619 19.000 -0.178 0.000 0.821 8 A HN -0.353 7.629 8.150 -0.045 0.140 0.443 9 V N -1.999 117.912 119.914 -0.004 0.000 2.719 9 V HA -0.168 3.957 4.120 0.008 0.000 0.252 9 V C 1.959 178.059 176.094 0.010 0.000 1.065 9 V CA 2.295 64.605 62.300 0.017 0.000 1.086 9 V CB 0.312 32.167 31.823 0.054 0.000 0.700 9 V HN -0.378 7.819 8.190 0.013 0.000 0.467 10 E N 0.186 120.390 120.200 0.008 0.000 2.274 10 E HA -0.179 4.176 4.350 0.008 0.000 0.194 10 E C 0.841 177.439 176.600 -0.004 0.000 0.996 10 E CA 2.249 58.652 56.400 0.005 0.000 0.840 10 E CB -0.040 29.664 29.700 0.005 0.000 0.772 10 E HN -0.365 7.978 8.360 0.010 0.023 0.491 11 Q N -2.644 117.149 119.800 -0.012 0.000 2.237 11 Q HA 0.159 4.708 4.340 -0.013 -0.217 0.252 11 Q C -0.464 175.526 176.000 -0.017 0.000 0.877 11 Q CA -0.607 55.186 55.803 -0.017 0.000 1.011 11 Q CB 0.293 29.014 28.738 -0.028 0.000 1.118 11 Q HN -0.576 7.547 8.270 -0.015 0.138 0.458 12 L N -0.642 120.575 121.223 -0.011 0.000 2.679 12 L HA 0.274 4.606 4.340 -0.013 0.000 0.238 12 L C -0.898 175.969 176.870 -0.004 0.000 1.330 12 L CA -0.531 54.304 54.840 -0.009 0.000 0.935 12 L CB -0.278 41.776 42.059 -0.007 0.000 1.243 12 L HN -0.822 7.310 8.230 -0.006 0.094 0.484 13 T N -0.280 114.271 114.554 -0.004 0.000 2.654 13 T HA 0.209 4.559 4.350 -0.002 0.000 0.289 13 T C -0.043 174.656 174.700 -0.002 0.000 1.062 13 T CA -1.733 60.366 62.100 -0.002 0.000 1.041 13 T CB 2.619 71.487 68.868 0.000 0.000 1.417 13 T HN -0.762 7.475 8.240 -0.005 0.000 0.510 14 E N 0.863 121.063 120.200 -0.001 0.000 2.130 14 E HA -0.338 4.009 4.350 -0.006 0.000 0.196 14 E C 1.790 178.392 176.600 0.003 0.000 0.998 14 E CA 3.871 60.270 56.400 -0.002 0.000 0.806 14 E CB -0.319 29.381 29.700 -0.001 0.000 0.738 14 E HN 0.278 8.638 8.360 -0.000 0.000 0.459 15 E N -1.482 118.723 120.200 0.008 0.000 2.219 15 E HA -0.383 3.981 4.350 0.023 0.000 0.198 15 E C 1.706 178.319 176.600 0.022 0.000 0.998 15 E CA 2.743 59.153 56.400 0.016 0.000 0.818 15 E CB -1.131 28.576 29.700 0.011 0.000 0.741 15 E HN 0.454 8.800 8.360 0.005 0.017 0.477 16 Q N -1.117 118.689 119.800 0.011 0.000 2.197 16 Q HA -0.359 3.986 4.340 0.008 0.000 0.207 16 Q C 2.170 178.189 176.000 0.031 0.000 0.984 16 Q CA 2.597 58.407 55.803 0.011 0.000 0.869 16 Q CB -0.465 28.272 28.738 -0.003 0.000 0.906 16 Q HN 0.214 8.320 8.270 0.004 0.166 0.426 17 K N -1.602 118.807 120.400 0.015 0.000 2.063 17 K HA -0.296 3.996 4.320 -0.048 0.000 0.208 17 K C 2.911 179.552 176.600 0.069 0.000 1.048 17 K CA 2.908 59.184 56.287 -0.018 0.000 0.928 17 K CB -0.502 31.964 32.500 -0.056 0.000 0.713 17 K HN 0.280 8.389 8.250 0.006 0.145 0.442 18 N N -0.449 118.338 118.700 0.145 0.000 2.354 18 N HA -0.119 4.912 4.740 0.486 0.000 0.179 18 N C 1.742 177.449 175.510 0.328 0.000 1.021 18 N CA 2.034 55.270 53.050 0.309 0.000 0.887 18 N CB -0.180 38.407 38.487 0.166 0.000 0.974 18 N HN -0.423 7.919 8.380 0.083 0.087 0.437 19 E N 0.417 120.713 120.200 0.161 0.000 2.267 19 E HA -0.325 4.016 4.350 -0.014 0.000 0.197 19 E C 1.612 178.199 176.600 -0.021 0.000 0.998 19 E CA 2.733 59.154 56.400 0.034 0.000 0.830 19 E CB -0.363 29.333 29.700 -0.007 0.000 0.751 19 E HN -0.321 7.986 8.360 0.121 0.125 0.491 20 F N -2.429 117.436 119.950 -0.142 0.000 2.236 20 F HA -0.280 4.042 4.527 -0.343 0.000 0.302 20 F C 1.073 176.651 175.800 -0.370 0.000 1.073 20 F CA 0.862 58.713 58.000 -0.248 0.000 1.336 20 F CB -1.209 37.741 39.000 -0.083 0.000 1.040 20 F HN -0.790 7.744 8.300 0.481 0.054 0.507 21 K N 0.460 120.275 120.400 -0.976 0.000 2.001 21 K HA -0.355 3.414 4.320 -0.918 0.000 0.208 21 K C 1.840 178.106 176.600 -0.557 0.000 1.048 21 K CA 2.983 58.780 56.287 -0.817 0.000 0.932 21 K CB -0.484 31.746 32.500 -0.450 0.000 0.715 21 K HN -0.096 7.726 8.250 -0.460 0.152 0.437 22 A N -2.074 120.501 122.820 -0.408 0.000 2.024 22 A HA -0.206 3.910 4.320 -0.340 0.000 0.220 22 A C 1.960 179.227 177.584 -0.529 0.000 1.164 22 A CA 2.512 54.324 52.037 -0.375 0.000 0.643 22 A CB -1.264 17.594 19.000 -0.238 0.000 0.806 22 A HN -0.460 7.502 8.150 -0.313 0.000 0.451 23 A N -1.488 120.940 122.820 -0.652 0.000 1.851 23 A HA -0.297 3.699 4.320 -0.540 0.000 0.216 23 A C 2.349 179.337 177.584 -0.993 0.000 1.195 23 A CA 2.973 54.556 52.037 -0.756 0.000 0.622 23 A CB -0.552 17.938 19.000 -0.850 0.000 0.831 23 A HN -0.550 7.086 8.150 -0.633 0.134 0.444 24 F N -2.967 116.478 119.950 -0.842 0.000 2.234 24 F HA -0.275 3.131 4.527 -1.867 0.000 0.299 24 F C 2.305 177.053 175.800 -1.755 0.000 1.087 24 F CA 1.579 58.788 58.000 -1.319 0.000 1.340 24 F CB -1.012 37.586 39.000 -0.670 0.000 1.031 24 F HN -0.728 6.692 8.300 -1.467 0.000 0.500 25 D N -0.844 118.737 120.400 -1.364 0.000 2.228 25 D HA -0.286 3.468 4.640 -1.476 0.000 0.203 25 D C 1.437 177.387 176.300 -0.584 0.000 0.988 25 D CA 3.101 56.479 54.000 -1.036 0.000 0.864 25 D CB -0.106 40.381 40.800 -0.522 0.000 0.928 25 D HN -0.502 7.110 8.370 -1.083 0.108 0.469 26 I N -1.899 118.275 120.570 -0.660 0.000 2.315 26 I HA -0.446 3.575 4.170 -0.248 0.000 0.251 26 I C 2.058 178.070 176.117 -0.174 0.000 1.125 26 I CA 2.599 63.663 61.300 -0.394 0.000 1.392 26 I CB -0.014 37.749 38.000 -0.394 0.000 1.065 26 I HN -0.780 6.789 8.210 -0.828 0.144 0.424 27 F N -2.245 117.654 119.950 -0.084 0.000 2.102 27 F HA -0.226 4.302 4.527 0.001 0.000 0.298 27 F C 0.905 176.731 175.800 0.044 0.000 1.105 27 F CA 1.503 59.504 58.000 0.002 0.000 1.239 27 F CB -0.227 38.804 39.000 0.051 0.000 0.991 27 F HN -0.352 7.205 8.300 -1.014 0.135 0.474 28 V N -2.154 117.910 119.914 0.250 0.000 2.516 28 V HA 0.225 4.437 4.120 0.154 0.000 0.271 28 V C -0.904 175.308 176.094 0.195 0.000 0.992 28 V CA -0.572 61.861 62.300 0.222 0.000 0.857 28 V CB 0.205 32.189 31.823 0.268 0.000 1.047 28 V HN -0.899 7.397 8.190 0.178 0.000 0.455 29 L N 2.232 123.506 121.223 0.086 0.000 2.616 29 L HA 0.585 5.126 4.340 0.096 -0.143 0.229 29 L C 0.558 177.459 176.870 0.052 0.000 1.110 29 L CA 0.079 54.953 54.840 0.056 0.000 0.884 29 L CB 0.468 42.518 42.059 -0.015 0.000 1.115 29 L HN -0.018 8.249 8.230 0.061 0.000 0.481 30 G N -1.375 107.456 108.800 0.053 0.000 4.988 30 G HA2 0.006 3.986 3.960 0.035 0.000 0.227 30 G HA3 0.006 3.982 3.960 0.027 0.000 0.227 30 G C -0.503 174.419 174.900 0.037 0.000 0.955 30 G CA -0.429 44.693 45.100 0.037 0.000 0.784 30 G HN -0.247 8.034 8.290 0.063 0.047 0.537 31 A N 0.291 123.140 122.820 0.048 0.000 2.482 31 A HA -0.111 4.233 4.320 0.039 0.000 0.249 31 A C 0.258 177.855 177.584 0.022 0.000 1.114 31 A CA 0.691 52.750 52.037 0.037 0.000 0.797 31 A CB 0.382 19.404 19.000 0.037 0.000 1.067 31 A HN -0.464 7.724 8.150 0.062 0.000 0.514 32 E N -0.592 119.617 120.200 0.015 0.000 2.299 32 E HA -0.155 4.201 4.350 0.010 0.000 0.193 32 E C -0.057 176.546 176.600 0.005 0.000 0.998 32 E CA 1.957 58.362 56.400 0.009 0.000 0.851 32 E CB 0.047 29.751 29.700 0.007 0.000 0.795 32 E HN 0.299 8.669 8.360 0.016 0.000 0.492 33 D N -2.866 117.535 120.400 0.003 0.000 2.449 33 D HA 0.208 4.847 4.640 -0.002 0.000 0.210 33 D C 0.228 176.525 176.300 -0.004 0.000 1.094 33 D CA 0.041 54.039 54.000 -0.003 0.000 0.846 33 D CB 0.554 41.349 40.800 -0.009 0.000 1.003 33 D HN -0.331 8.011 8.370 0.005 0.031 0.504 34 G N 0.082 108.882 108.800 0.001 0.000 2.153 34 G HA2 -0.293 3.675 3.960 0.015 0.000 0.252 34 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 34 G C -0.886 174.003 174.900 -0.019 0.000 0.994 34 G CA 0.424 45.525 45.100 0.001 0.000 0.698 34 G HN -0.188 8.106 8.290 0.007 0.000 0.521 35 S N -2.395 113.286 115.700 -0.032 0.000 2.677 35 S HA 0.208 4.629 4.470 -0.081 0.000 0.304 35 S C -0.840 173.704 174.600 -0.093 0.000 1.108 35 S CA -2.116 56.045 58.200 -0.065 0.000 0.944 35 S CB 2.623 65.791 63.200 -0.053 0.000 1.127 35 S HN -0.699 7.558 8.310 -0.021 0.040 0.511 36 I N 0.901 121.380 120.570 -0.152 0.000 2.395 36 I HA 0.131 4.198 4.170 -0.171 0.000 0.289 36 I C -0.001 176.034 176.117 -0.137 0.000 1.023 36 I CA -0.926 60.258 61.300 -0.194 0.000 1.350 36 I CB -0.401 37.405 38.000 -0.323 0.000 1.409 36 I HN 0.214 8.332 8.210 -0.154 0.000 0.507 37 S N 5.404 121.039 115.700 -0.109 0.000 2.690 37 S HA 0.300 4.721 4.470 -0.082 0.000 0.285 37 S C 1.018 175.540 174.600 -0.130 0.000 1.135 37 S CA -1.672 56.473 58.200 -0.091 0.000 1.020 37 S CB 1.209 64.376 63.200 -0.054 0.000 1.159 37 S HN 0.101 8.357 8.310 -0.090 0.000 0.534 38 T N 0.218 114.711 114.554 -0.103 0.000 2.946 38 T HA -0.198 4.229 4.350 -0.138 -0.160 0.271 38 T C 1.394 176.004 174.700 -0.150 0.000 1.104 38 T CA 2.467 64.497 62.100 -0.117 0.000 1.114 38 T CB 0.004 68.831 68.868 -0.068 0.000 0.867 38 T HN 0.239 8.434 8.240 -0.074 0.000 0.513 39 K N 0.775 121.100 120.400 -0.125 0.000 2.281 39 K HA -0.282 3.969 4.320 -0.115 0.000 0.203 39 K C 1.713 178.200 176.600 -0.188 0.000 1.046 39 K CA 2.535 58.748 56.287 -0.124 0.000 0.938 39 K CB -1.152 31.306 32.500 -0.069 0.000 0.737 39 K HN 0.249 8.385 8.250 -0.098 0.055 0.458 40 E N -0.853 119.171 120.200 -0.294 0.000 2.333 40 E HA -0.268 3.916 4.350 -0.277 0.000 0.198 40 E C 1.330 177.474 176.600 -0.761 0.000 1.007 40 E CA 2.257 58.342 56.400 -0.525 0.000 0.845 40 E CB -1.013 28.222 29.700 -0.774 0.000 0.766 40 E HN -0.365 7.671 8.360 -0.272 0.161 0.507 41 L N -0.719 120.226 121.223 -0.463 0.000 2.044 41 L HA -0.090 4.284 4.340 0.056 0.000 0.205 41 L C 1.968 178.843 176.870 0.007 0.000 1.075 41 L CA 2.825 57.595 54.840 -0.117 0.000 0.747 41 L CB -0.246 41.806 42.059 -0.011 0.000 0.903 41 L HN 0.047 7.888 8.230 -0.349 0.180 0.435 42 G N -2.924 105.833 108.800 -0.072 0.000 2.511 42 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.217 42 G HA3 -0.230 3.674 3.960 -0.092 0.000 0.217 42 G C 0.425 175.262 174.900 -0.106 0.000 1.133 42 G CA 1.397 46.457 45.100 -0.067 0.000 0.792 42 G HN -0.406 7.816 8.290 -0.114 0.000 0.539 43 K N 1.194 121.504 120.400 -0.150 0.000 2.281 43 K HA -0.330 3.721 4.320 -0.448 0.000 0.203 43 K C 1.885 178.492 176.600 0.012 0.000 1.046 43 K CA 2.530 58.717 56.287 -0.166 0.000 0.938 43 K CB -0.822 31.679 32.500 0.001 0.000 0.737 43 K HN -0.246 7.873 8.250 -0.159 0.036 0.458 44 V N 0.062 120.006 119.914 0.051 0.000 2.237 44 V HA -0.531 3.624 4.120 0.059 0.000 0.245 44 V C 1.539 177.693 176.094 0.101 0.000 1.046 44 V CA 4.683 67.039 62.300 0.095 0.000 1.007 44 V CB -0.391 31.521 31.823 0.148 0.000 0.638 44 V HN -0.882 7.299 8.190 0.056 0.042 0.445 45 M N -3.468 116.171 119.600 0.066 0.000 2.394 45 M HA -0.123 4.572 4.480 0.076 -0.170 0.264 45 M C 2.261 178.595 176.300 0.055 0.000 1.073 45 M CA 2.793 58.128 55.300 0.059 0.000 1.111 45 M CB -0.730 31.890 32.600 0.033 0.000 1.401 45 M HN -0.788 7.533 8.290 0.052 0.000 0.448 46 R N 0.450 120.958 120.500 0.014 0.000 2.159 46 R HA -0.222 4.098 4.340 -0.033 0.000 0.237 46 R C 0.424 176.803 176.300 0.131 0.000 1.131 46 R CA 2.620 58.705 56.100 -0.025 0.000 0.982 46 R CB -0.265 29.862 30.300 -0.289 0.000 0.868 46 R HN 0.086 8.237 8.270 -0.014 0.110 0.453 47 M N -3.764 115.986 119.600 0.251 0.000 2.902 47 M HA 0.013 4.649 4.480 0.261 0.000 0.225 47 M C 1.248 177.699 176.300 0.251 0.000 1.711 47 M CA 1.622 57.121 55.300 0.331 0.000 1.213 47 M CB 1.319 34.278 32.600 0.598 0.000 1.265 47 M HN -0.701 7.691 8.290 0.228 0.035 0.577 48 L N -1.861 119.527 121.223 0.274 0.000 2.275 48 L HA -0.186 4.275 4.340 0.202 0.000 0.215 48 L C 0.580 177.525 176.870 0.126 0.000 1.119 48 L CA 1.121 56.082 54.840 0.201 0.000 0.790 48 L CB 0.611 42.788 42.059 0.197 0.000 0.919 48 L HN -0.200 8.222 8.230 0.320 0.000 0.443 49 G N -1.337 107.528 108.800 0.110 0.000 2.371 49 G HA2 -0.291 3.779 3.960 0.062 0.000 0.299 49 G HA3 -0.291 3.709 3.960 0.067 0.000 0.299 49 G C -1.120 173.815 174.900 0.059 0.000 1.014 49 G CA 0.672 45.815 45.100 0.072 0.000 1.097 49 G HN -0.730 7.496 8.290 0.126 0.139 0.512 50 Q N -1.582 118.253 119.800 0.059 0.000 2.418 50 Q HA 0.039 4.403 4.340 0.039 0.000 0.276 50 Q C -1.468 174.553 176.000 0.034 0.000 1.081 50 Q CA -1.414 54.416 55.803 0.045 0.000 0.864 50 Q CB 2.047 30.813 28.738 0.047 0.000 1.384 50 Q HN -0.544 7.767 8.270 0.068 0.000 0.467 51 N N -2.839 115.876 118.700 0.025 0.000 2.955 51 N HA 0.281 5.033 4.740 0.021 0.000 0.242 51 N C -1.730 173.788 175.510 0.012 0.000 1.123 51 N CA -2.260 50.801 53.050 0.018 0.000 0.949 51 N CB -0.318 38.178 38.487 0.014 0.000 1.214 51 N HN 0.138 8.532 8.380 0.022 0.000 0.504 52 P HA 0.085 4.538 4.420 -0.013 -0.041 0.273 52 P C -0.887 176.412 177.300 -0.002 0.000 1.250 52 P CA -0.343 62.757 63.100 0.000 0.000 0.793 52 P CB 1.300 33.007 31.700 0.011 0.000 1.011 53 T N -3.538 111.006 114.554 -0.017 0.000 2.928 53 T HA 0.403 4.750 4.350 -0.004 0.000 0.284 53 T C 0.049 174.745 174.700 -0.007 0.000 1.008 53 T CA -3.791 58.302 62.100 -0.012 0.000 1.057 53 T CB 1.089 69.945 68.868 -0.020 0.000 1.018 53 T HN -0.265 8.117 8.240 -0.035 -0.164 0.493 54 P HA -0.068 4.365 4.420 0.023 0.000 0.226 54 P C 0.837 178.141 177.300 0.006 0.000 1.153 54 P CA 1.764 64.871 63.100 0.011 0.000 0.777 54 P CB 0.197 31.903 31.700 0.010 0.000 0.794 55 E N -0.420 119.775 120.200 -0.007 0.000 2.150 55 E HA -0.272 4.076 4.350 -0.004 0.000 0.193 55 E C 1.447 178.034 176.600 -0.022 0.000 0.985 55 E CA 2.736 59.129 56.400 -0.012 0.000 0.814 55 E CB -0.778 28.911 29.700 -0.018 0.000 0.752 55 E HN 0.289 8.586 8.360 -0.011 0.056 0.466 56 E N -2.227 117.946 120.200 -0.045 0.000 2.171 56 E HA -0.304 3.981 4.350 -0.108 0.000 0.197 56 E C 1.922 178.501 176.600 -0.034 0.000 0.997 56 E CA 2.498 58.841 56.400 -0.094 0.000 0.810 56 E CB -0.209 29.376 29.700 -0.191 0.000 0.738 56 E HN -0.618 7.698 8.360 -0.043 0.019 0.467 57 L N -3.336 117.905 121.223 0.030 0.000 2.270 57 L HA -0.094 4.326 4.340 0.134 0.000 0.210 57 L C 1.661 178.559 176.870 0.046 0.000 1.104 57 L CA 1.704 56.592 54.840 0.080 0.000 0.804 57 L CB -0.289 41.825 42.059 0.091 0.000 0.937 57 L HN -0.815 7.404 8.230 0.022 0.025 0.450 58 Q N -0.582 119.231 119.800 0.023 0.000 2.061 58 Q HA -0.361 3.990 4.340 0.018 0.000 0.204 58 Q C 2.354 178.363 176.000 0.014 0.000 0.984 58 Q CA 3.661 59.473 55.803 0.015 0.000 0.846 58 Q CB -0.127 28.615 28.738 0.006 0.000 0.902 58 Q HN -0.594 7.565 8.270 0.015 0.119 0.421 59 E N -2.531 117.674 120.200 0.008 0.000 2.274 59 E HA -0.152 4.202 4.350 0.008 0.000 0.194 59 E C 1.799 178.411 176.600 0.020 0.000 0.996 59 E CA 2.121 58.525 56.400 0.007 0.000 0.840 59 E CB -0.917 28.779 29.700 -0.006 0.000 0.772 59 E HN -0.616 7.745 8.360 0.001 0.000 0.491 60 M N -0.629 118.993 119.600 0.037 0.000 2.144 60 M HA -0.278 4.242 4.480 0.067 0.000 0.260 60 M C 1.239 177.563 176.300 0.040 0.000 1.067 60 M CA 2.509 57.846 55.300 0.061 0.000 1.095 60 M CB -0.525 32.138 32.600 0.105 0.000 1.365 60 M HN -0.441 7.703 8.290 0.038 0.169 0.406 61 I N -4.030 116.558 120.570 0.030 0.000 2.617 61 I HA -0.310 3.871 4.170 0.019 0.000 0.256 61 I C 1.432 177.558 176.117 0.016 0.000 1.167 61 I CA 2.086 63.398 61.300 0.020 0.000 1.469 61 I CB -0.286 37.724 38.000 0.017 0.000 1.098 61 I HN -0.728 7.488 8.210 0.030 0.012 0.436 62 D N -1.033 119.377 120.400 0.016 0.000 2.085 62 D HA -0.104 4.543 4.640 0.012 0.000 0.199 62 D C 0.360 176.668 176.300 0.014 0.000 0.981 62 D CA 2.631 56.639 54.000 0.013 0.000 0.834 62 D CB 1.820 42.626 40.800 0.011 0.000 0.992 62 D HN -0.460 7.789 8.370 0.017 0.131 0.457 63 E N -3.187 117.022 120.200 0.015 0.000 3.311 63 E HA 0.035 4.395 4.350 0.016 0.000 0.384 63 E C -2.117 174.494 176.600 0.018 0.000 0.981 63 E CA 0.264 56.673 56.400 0.016 0.000 0.754 63 E CB 1.743 31.451 29.700 0.013 0.000 1.369 63 E HN 0.210 8.475 8.360 0.016 0.104 0.448 64 V N 2.804 122.733 119.914 0.025 0.000 3.455 64 V HA 0.132 4.391 4.120 0.023 -0.125 0.250 64 V C -1.424 174.689 176.094 0.031 0.000 1.230 64 V CA -0.299 62.021 62.300 0.033 0.000 1.105 64 V CB 1.899 33.761 31.823 0.065 0.000 0.850 64 V HN 0.410 8.615 8.190 0.025 0.000 0.461 65 D N -0.815 119.599 120.400 0.024 0.000 2.339 65 D HA -0.011 4.643 4.640 0.023 0.000 0.256 65 D C -0.047 176.264 176.300 0.018 0.000 1.214 65 D CA 0.900 54.912 54.000 0.019 0.000 0.877 65 D CB 0.023 40.831 40.800 0.012 0.000 1.111 65 D HN -0.335 8.048 8.370 0.022 0.000 0.478 66 E N 5.508 125.720 120.200 0.020 0.000 2.789 66 E HA 0.171 4.530 4.350 0.016 0.000 0.217 66 E C -0.628 175.984 176.600 0.020 0.000 0.970 66 E CA 0.254 56.665 56.400 0.018 0.000 1.201 66 E CB 1.370 31.081 29.700 0.018 0.000 1.069 66 E HN 0.382 8.756 8.360 0.024 0.000 0.499 67 D N -1.431 118.982 120.400 0.022 0.000 2.417 67 D HA 0.009 4.664 4.640 0.025 0.000 0.207 67 D C 0.552 176.863 176.300 0.018 0.000 1.075 67 D CA 0.247 54.261 54.000 0.024 0.000 0.851 67 D CB 0.463 41.281 40.800 0.031 0.000 0.976 67 D HN -0.029 8.353 8.370 0.021 0.000 0.505 68 G N 0.525 109.334 108.800 0.014 0.000 2.248 68 G HA2 -0.322 3.644 3.960 0.009 0.000 0.252 68 G HA3 -0.322 3.645 3.960 0.011 0.000 0.252 68 G C -0.073 174.832 174.900 0.008 0.000 1.085 68 G CA 0.072 45.178 45.100 0.011 0.000 0.845 68 G HN 0.093 8.392 8.290 0.014 0.000 0.494 69 S N -0.888 114.816 115.700 0.005 0.000 2.520 69 S HA 0.084 4.555 4.470 0.001 0.000 0.219 69 S C 1.012 175.608 174.600 -0.007 0.000 1.028 69 S CA -0.661 57.538 58.200 -0.001 0.000 0.921 69 S CB 1.550 64.748 63.200 -0.003 0.000 0.844 69 S HN -0.307 8.447 8.310 0.007 -0.440 0.495 70 G N 3.091 111.888 108.800 -0.005 0.000 2.225 70 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.254 70 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.254 70 G C -1.128 173.764 174.900 -0.014 0.000 0.988 70 G CA 0.465 45.560 45.100 -0.008 0.000 0.625 70 G HN 0.496 9.267 8.290 -0.000 -0.480 0.527 71 T N -4.382 110.159 114.554 -0.021 0.000 2.754 71 T HA 0.190 4.524 4.350 -0.028 0.000 0.296 71 T C -2.184 172.495 174.700 -0.035 0.000 1.205 71 T CA -2.798 59.281 62.100 -0.036 0.000 1.009 71 T CB 3.164 71.995 68.868 -0.062 0.000 1.368 71 T HN -0.896 7.295 8.240 -0.019 0.038 0.509 72 V N 0.939 120.824 119.914 -0.049 0.000 2.294 72 V HA 0.233 4.354 4.120 0.002 0.000 0.272 72 V C -1.100 174.922 176.094 -0.120 0.000 1.027 72 V CA -1.784 60.501 62.300 -0.025 0.000 0.823 72 V CB 1.059 32.918 31.823 0.061 0.000 1.030 72 V HN 0.231 8.381 8.190 -0.066 0.000 0.457 73 D N 7.659 127.983 120.400 -0.126 0.000 2.346 73 D HA -0.066 4.273 4.640 -0.501 0.000 0.249 73 D C 0.992 177.147 176.300 -0.240 0.000 1.308 73 D CA 1.926 55.759 54.000 -0.280 0.000 0.987 73 D CB 1.460 42.187 40.800 -0.122 0.000 1.114 73 D HN -0.713 7.800 8.370 -0.057 -0.177 0.529 74 F N -2.817 117.142 119.950 0.014 0.000 2.102 74 F HA -0.360 4.124 4.527 -0.072 0.000 0.298 74 F C 1.615 177.402 175.800 -0.022 0.000 1.105 74 F CA 4.206 62.189 58.000 -0.028 0.000 1.239 74 F CB -0.607 38.428 39.000 0.058 0.000 0.991 74 F HN 0.405 8.365 8.300 -0.567 0.000 0.474 75 D N -2.361 118.185 120.400 0.243 0.000 2.123 75 D HA -0.227 4.630 4.640 0.363 0.000 0.200 75 D C 1.928 178.366 176.300 0.229 0.000 0.976 75 D CA 3.247 57.420 54.000 0.288 0.000 0.831 75 D CB -1.714 39.299 40.800 0.355 0.000 0.974 75 D HN 0.327 8.850 8.370 0.256 0.000 0.469 76 E N -0.996 119.302 120.200 0.163 0.000 2.219 76 E HA -0.304 4.116 4.350 0.116 0.000 0.198 76 E C 2.131 178.820 176.600 0.148 0.000 0.998 76 E CA 2.608 59.084 56.400 0.127 0.000 0.818 76 E CB -0.594 29.155 29.700 0.082 0.000 0.741 76 E HN 0.239 8.680 8.360 0.135 0.000 0.477 77 F N -1.464 118.482 119.950 -0.007 0.000 2.456 77 F HA -0.188 4.325 4.527 -0.022 0.000 0.298 77 F C 0.808 176.603 175.800 -0.008 0.000 1.104 77 F CA 2.392 60.378 58.000 -0.024 0.000 1.435 77 F CB 0.266 39.233 39.000 -0.056 0.000 1.078 77 F HN -0.682 7.643 8.300 0.263 0.132 0.546 78 L N -4.608 116.659 121.223 0.074 0.000 2.209 78 L HA -0.165 4.146 4.340 -0.048 0.000 0.207 78 L C 1.251 178.121 176.870 -0.001 0.000 1.094 78 L CA 1.941 56.798 54.840 0.028 0.000 0.790 78 L CB 0.546 42.700 42.059 0.158 0.000 0.932 78 L HN -0.369 7.784 8.230 0.164 0.175 0.447 79 V N -3.823 116.111 119.914 0.033 0.000 2.535 79 V HA -0.133 3.995 4.120 0.012 0.000 0.246 79 V C 1.530 177.606 176.094 -0.030 0.000 1.045 79 V CA 2.665 64.975 62.300 0.016 0.000 1.058 79 V CB 0.536 32.390 31.823 0.051 0.000 0.689 79 V HN -0.365 7.871 8.190 0.077 0.000 0.461 80 M N -1.540 118.028 119.600 -0.054 0.000 2.562 80 M HA -0.119 4.331 4.480 -0.049 0.000 0.257 80 M C 0.966 177.168 176.300 -0.164 0.000 1.099 80 M CA 2.036 57.287 55.300 -0.082 0.000 1.099 80 M CB -0.362 32.206 32.600 -0.054 0.000 1.427 80 M HN -0.304 7.966 8.290 -0.034 0.000 0.489 81 M N -3.483 115.978 119.600 -0.233 0.000 2.260 81 M HA -0.285 3.956 4.480 -0.398 0.000 0.261 81 M C -0.063 176.145 176.300 -0.154 0.000 1.066 81 M CA 2.811 57.945 55.300 -0.276 0.000 1.082 81 M CB -0.352 32.095 32.600 -0.254 0.000 1.388 81 M HN -0.532 7.466 8.290 -0.203 0.170 0.419 82 V N -8.855 110.999 119.914 -0.100 0.000 2.992 82 V HA 0.037 4.119 4.120 -0.063 0.000 0.250 82 V C 1.938 178.001 176.094 -0.052 0.000 1.090 82 V CA 0.729 62.991 62.300 -0.063 0.000 1.101 82 V CB 0.474 32.272 31.823 -0.042 0.000 0.743 82 V HN -0.886 7.215 8.190 -0.094 0.033 0.468 83 R N 0.457 120.925 120.500 -0.054 0.000 2.170 83 R HA -0.337 3.988 4.340 -0.025 0.000 0.242 83 R C 1.660 177.939 176.300 -0.035 0.000 1.145 83 R CA 2.074 58.153 56.100 -0.036 0.000 0.984 83 R CB -1.391 28.890 30.300 -0.032 0.000 0.869 83 R HN -0.119 7.989 8.270 -0.066 0.122 0.455 84 S N -1.596 114.073 115.700 -0.051 0.000 2.402 84 S HA -0.338 4.113 4.470 -0.032 0.000 0.233 84 S C 1.235 175.819 174.600 -0.027 0.000 1.030 84 S CA 2.327 60.502 58.200 -0.041 0.000 1.003 84 S CB -0.120 63.047 63.200 -0.055 0.000 0.813 84 S HN -0.766 7.465 8.310 -0.072 0.036 0.477 85 M N 2.455 122.039 119.600 -0.027 0.000 1.783 85 M HA -0.228 4.242 4.480 -0.018 0.000 0.186 85 M C -0.887 175.405 176.300 -0.012 0.000 1.303 85 M CA 1.151 56.439 55.300 -0.019 0.000 0.833 85 M CB 1.188 33.777 32.600 -0.019 0.000 1.174 85 M HN -0.427 7.700 8.290 -0.034 0.143 0.378 86 K N 0.477 120.871 120.400 -0.009 0.000 2.079 86 K HA -0.193 4.125 4.320 -0.003 0.000 0.255 86 K C -1.220 175.379 176.600 -0.002 0.000 1.114 86 K CA 0.950 57.234 56.287 -0.004 0.000 1.056 86 K CB -1.641 30.856 32.500 -0.004 0.000 1.176 86 K HN 0.147 8.391 8.250 -0.010 0.000 0.353 87 D N 2.934 123.334 120.400 -0.000 0.000 2.384 87 D HA 0.144 4.786 4.640 0.003 0.000 0.250 87 D C -0.882 175.423 176.300 0.009 0.000 1.029 87 D CA -0.684 53.317 54.000 0.003 0.000 0.990 87 D CB 2.861 43.660 40.800 -0.000 0.000 1.175 87 D HN -0.395 7.975 8.370 -0.001 0.000 0.532 88 D N 0.872 121.280 120.400 0.013 0.000 2.736 88 D HA 0.283 4.936 4.640 0.020 0.000 0.293 88 D C -1.256 175.055 176.300 0.017 0.000 1.241 88 D CA -0.316 53.696 54.000 0.019 0.000 0.965 88 D CB -0.824 39.991 40.800 0.024 0.000 0.992 88 D HN 0.240 8.616 8.370 0.011 0.000 0.510 89 S N -2.882 112.827 115.700 0.015 0.000 2.646 89 S HA 0.130 4.610 4.470 0.016 0.000 0.217 89 S C -0.449 174.159 174.600 0.013 0.000 0.836 89 S CA -0.128 58.080 58.200 0.014 0.000 1.094 89 S CB 0.839 64.046 63.200 0.012 0.000 1.557 89 S HN -0.279 8.039 8.310 0.014 0.000 0.449 90 K N 2.049 122.458 120.400 0.015 0.000 2.537 90 K HA 0.301 4.628 4.320 0.013 0.000 0.206 90 K C 0.295 176.904 176.600 0.016 0.000 1.041 90 K CA -0.651 55.644 56.287 0.014 0.000 1.090 90 K CB -0.098 32.410 32.500 0.013 0.000 0.833 90 K HN -0.217 8.043 8.250 0.018 0.000 0.493 91 G N -0.099 108.712 108.800 0.018 0.000 2.972 91 G HA2 -0.415 3.556 3.960 0.017 0.000 0.265 91 G HA3 -0.415 3.556 3.960 0.017 0.000 0.265 91 G C -0.750 174.163 174.900 0.023 0.000 1.506 91 G CA 0.056 45.167 45.100 0.019 0.000 1.016 91 G HN -0.071 8.156 8.290 0.017 0.073 0.563 92 K N 4.720 125.135 120.400 0.025 0.000 2.382 92 K HA 0.016 4.356 4.320 0.032 0.000 0.286 92 K C -0.611 176.011 176.600 0.036 0.000 1.062 92 K CA 0.253 56.559 56.287 0.031 0.000 1.000 92 K CB -0.257 32.261 32.500 0.030 0.000 0.954 92 K HN 0.099 8.362 8.250 0.022 0.000 0.470 93 S N 4.151 119.877 115.700 0.044 0.000 2.600 93 S HA 0.228 4.726 4.470 0.047 0.000 0.300 93 S C 0.836 175.481 174.600 0.075 0.000 1.087 93 S CA -1.404 56.828 58.200 0.053 0.000 0.965 93 S CB 1.519 64.749 63.200 0.050 0.000 1.089 93 S HN 0.127 8.463 8.310 0.043 0.000 0.496 94 E N 3.925 124.179 120.200 0.091 0.000 2.347 94 E HA -0.211 4.218 4.350 0.132 0.000 0.196 94 E C 1.102 177.826 176.600 0.206 0.000 1.008 94 E CA 1.956 58.440 56.400 0.140 0.000 0.852 94 E CB 0.011 29.781 29.700 0.117 0.000 0.783 94 E HN 0.590 8.995 8.360 0.076 0.000 0.505 95 E N -0.157 120.135 120.200 0.154 0.000 2.171 95 E HA -0.398 4.056 4.350 0.174 0.000 0.197 95 E C 1.665 178.303 176.600 0.063 0.000 0.997 95 E CA 2.652 59.125 56.400 0.121 0.000 0.810 95 E CB -0.022 29.722 29.700 0.073 0.000 0.738 95 E HN -0.712 7.665 8.360 0.117 0.054 0.467 96 E N -1.399 118.843 120.200 0.070 0.000 2.049 96 E HA -0.361 4.005 4.350 0.027 0.000 0.198 96 E C 2.071 178.704 176.600 0.056 0.000 1.007 96 E CA 2.964 59.395 56.400 0.051 0.000 0.809 96 E CB -0.233 29.502 29.700 0.059 0.000 0.749 96 E HN -0.774 7.615 8.360 0.081 0.020 0.450 97 L N -0.890 120.402 121.223 0.116 0.000 2.043 97 L HA -0.302 4.128 4.340 0.150 0.000 0.212 97 L C 1.721 178.624 176.870 0.055 0.000 1.075 97 L CA 2.762 57.695 54.840 0.155 0.000 0.752 97 L CB -0.781 41.452 42.059 0.290 0.000 0.891 97 L HN -0.551 7.765 8.230 0.142 0.000 0.432 98 S N -1.605 114.007 115.700 -0.147 0.000 2.374 98 S HA -0.415 3.546 4.470 -0.848 0.000 0.227 98 S C 2.186 176.714 174.600 -0.119 0.000 1.037 98 S CA 3.605 61.492 58.200 -0.523 0.000 1.024 98 S CB -0.395 62.315 63.200 -0.817 0.000 0.861 98 S HN -0.356 7.843 8.310 -0.031 0.091 0.456 99 D N 0.572 120.908 120.400 -0.106 0.000 2.323 99 D HA -0.006 4.535 4.640 -0.165 0.000 0.209 99 D C 1.727 177.965 176.300 -0.104 0.000 0.973 99 D CA 2.135 56.067 54.000 -0.113 0.000 0.874 99 D CB 0.020 40.777 40.800 -0.071 0.000 0.930 99 D HN -0.316 7.896 8.370 -0.081 0.109 0.521 100 L N 0.311 121.511 121.223 -0.039 0.000 2.049 100 L HA -0.170 4.156 4.340 -0.023 0.000 0.203 100 L C 0.883 177.712 176.870 -0.068 0.000 1.074 100 L CA 2.654 57.486 54.840 -0.013 0.000 0.749 100 L CB -0.453 41.648 42.059 0.071 0.000 0.907 100 L HN -0.297 7.740 8.230 -0.003 0.192 0.439 101 F N -5.650 114.084 119.950 -0.361 0.000 2.259 101 F HA -0.131 4.151 4.527 -0.408 0.000 0.298 101 F C 1.053 176.657 175.800 -0.327 0.000 1.088 101 F CA 1.149 58.806 58.000 -0.572 0.000 1.358 101 F CB 0.062 38.191 39.000 -1.453 0.000 1.040 101 F HN -0.116 8.230 8.300 0.076 0.000 0.505 102 R N -1.197 118.536 120.500 -1.278 0.000 2.093 102 R HA -0.223 3.268 4.340 -1.416 0.000 0.224 102 R C 0.517 176.515 176.300 -0.503 0.000 1.101 102 R CA 1.193 56.621 56.100 -1.120 0.000 0.979 102 R CB 0.025 29.830 30.300 -0.826 0.000 0.877 102 R HN -0.724 7.062 8.270 -0.774 0.019 0.441 106 K N 1.851 122.240 120.400 -0.019 0.000 2.032 106 K HA -0.223 4.089 4.320 -0.013 0.000 0.209 106 K C 1.125 177.720 176.600 -0.008 0.000 1.048 106 K CA 1.337 57.618 56.287 -0.010 0.000 0.927 106 K CB 0.214 32.715 32.500 0.002 0.000 0.712 106 K HN 0.321 8.648 8.250 -0.005 -0.080 0.441 107 N N -3.261 115.441 118.700 0.002 0.000 2.422 107 N HA -0.003 4.742 4.740 0.008 0.000 0.181 107 N C -0.310 175.203 175.510 0.005 0.000 1.080 107 N CA -0.103 52.955 53.050 0.012 0.000 0.893 107 N CB 0.447 38.955 38.487 0.035 0.000 0.973 107 N HN -0.457 8.248 8.380 0.007 -0.321 0.456 108 A N -2.557 120.254 122.820 -0.014 0.000 2.826 108 A HA -0.340 4.044 4.320 -0.071 -0.106 0.274 108 A C -0.549 177.027 177.584 -0.013 0.000 1.443 108 A CA 1.264 53.279 52.037 -0.036 0.000 0.833 108 A CB -2.242 16.736 19.000 -0.037 0.000 1.023 108 A HN -0.149 7.924 8.150 -0.021 0.065 0.600 109 D N -2.190 118.226 120.400 0.026 0.000 2.643 109 D HA 0.012 4.669 4.640 0.028 0.000 0.244 109 D C 0.896 177.250 176.300 0.090 0.000 1.257 109 D CA -1.356 52.677 54.000 0.055 0.000 0.831 109 D CB -0.606 40.245 40.800 0.084 0.000 1.043 109 D HN -0.470 8.040 8.370 0.040 -0.117 0.488 110 G N 0.114 108.947 108.800 0.055 0.000 2.366 110 G HA2 -0.515 3.500 3.960 0.013 0.000 0.299 110 G HA3 -0.515 3.503 3.960 0.097 0.000 0.299 110 G C -1.860 173.219 174.900 0.299 0.000 1.020 110 G CA 1.242 46.407 45.100 0.108 0.000 1.026 110 G HN 0.389 8.855 8.290 -0.008 -0.181 0.512 111 Y N -2.165 118.206 120.300 0.119 0.000 2.521 111 Y HA 0.182 4.867 4.550 0.224 0.000 0.332 111 Y C -2.394 173.609 175.900 0.171 0.000 1.121 111 Y CA -1.762 56.436 58.100 0.163 0.000 1.037 111 Y CB 3.079 41.601 38.460 0.103 0.000 1.330 111 Y HN -0.873 7.864 8.280 0.233 -0.317 0.452 112 I N 4.939 125.532 120.570 0.038 0.000 2.411 112 I HA 0.269 4.557 4.170 -0.003 -0.119 0.284 112 I C -2.148 173.787 176.117 -0.303 0.000 1.012 112 I CA -2.199 59.087 61.300 -0.023 0.000 1.119 112 I CB 0.911 39.091 38.000 0.300 0.000 1.261 112 I HN -0.009 8.323 8.210 0.202 0.000 0.448 113 D N 5.339 125.566 120.400 -0.289 0.000 2.539 113 D HA 0.178 4.612 4.640 -0.344 0.000 0.276 113 D C 1.523 177.775 176.300 -0.080 0.000 1.206 113 D CA -0.971 52.877 54.000 -0.253 0.000 1.081 113 D CB 3.068 43.739 40.800 -0.215 0.000 1.142 113 D HN -0.859 7.556 8.370 -0.193 -0.160 0.595 114 L N -0.080 121.113 121.223 -0.049 0.000 2.081 114 L HA -0.326 4.021 4.340 0.012 0.000 0.212 114 L C 2.054 178.925 176.870 0.001 0.000 1.080 114 L CA 4.310 59.146 54.840 -0.006 0.000 0.754 114 L CB -0.234 41.824 42.059 -0.002 0.000 0.893 114 L HN 0.243 8.435 8.230 -0.064 0.000 0.433 115 D N -2.310 118.085 120.400 -0.009 0.000 2.137 115 D HA -0.242 4.401 4.640 0.005 0.000 0.202 115 D C 1.847 178.154 176.300 0.012 0.000 0.970 115 D CA 3.723 57.723 54.000 0.001 0.000 0.837 115 D CB -0.424 40.373 40.800 -0.004 0.000 0.981 115 D HN 0.262 8.602 8.370 -0.024 0.016 0.475 116 E N -0.617 119.588 120.200 0.008 0.000 2.274 116 E HA -0.216 4.155 4.350 0.036 0.000 0.194 116 E C 2.320 178.974 176.600 0.090 0.000 0.996 116 E CA 2.549 58.972 56.400 0.039 0.000 0.840 116 E CB -0.187 29.528 29.700 0.026 0.000 0.772 116 E HN 0.239 8.514 8.360 -0.017 0.075 0.491 117 L N -1.288 119.983 121.223 0.081 0.000 2.307 117 L HA -0.159 4.289 4.340 0.178 0.000 0.211 117 L C 1.496 178.401 176.870 0.058 0.000 1.099 117 L CA 2.811 57.716 54.840 0.109 0.000 0.816 117 L CB 0.123 42.246 42.059 0.107 0.000 0.952 117 L HN 0.613 8.744 8.230 0.044 0.126 0.455 118 K N 0.598 121.019 120.400 0.035 0.000 2.062 118 K HA -0.244 4.077 4.320 0.001 0.000 0.205 118 K C 2.013 178.624 176.600 0.019 0.000 1.051 118 K CA 3.024 59.320 56.287 0.015 0.000 0.941 118 K CB -0.294 32.211 32.500 0.009 0.000 0.719 118 K HN -0.650 7.522 8.250 0.033 0.097 0.440 119 I N -0.610 119.978 120.570 0.030 0.000 2.127 119 I HA -0.538 3.644 4.170 0.020 0.000 0.241 119 I C 1.976 178.118 176.117 0.041 0.000 1.075 119 I CA 3.776 65.094 61.300 0.030 0.000 1.334 119 I CB 0.012 38.030 38.000 0.031 0.000 1.040 119 I HN -0.357 7.873 8.210 0.033 0.000 0.405 120 M N -1.973 117.669 119.600 0.071 0.000 2.296 120 M HA -0.302 4.228 4.480 0.082 0.000 0.265 120 M C 1.118 177.453 176.300 0.057 0.000 1.064 120 M CA 2.971 58.328 55.300 0.094 0.000 1.109 120 M CB -0.058 32.657 32.600 0.190 0.000 1.396 120 M HN -0.802 7.539 8.290 0.085 0.000 0.430 121 L N -1.757 119.481 121.223 0.025 0.000 2.049 121 L HA -0.113 4.321 4.340 -0.030 -0.112 0.203 121 L C 2.162 179.025 176.870 -0.012 0.000 1.074 121 L CA 2.605 57.434 54.840 -0.017 0.000 0.749 121 L CB -0.183 41.849 42.059 -0.046 0.000 0.907 121 L HN -0.644 7.460 8.230 0.032 0.145 0.439 122 Q N -0.605 119.192 119.800 -0.005 0.000 2.248 122 Q HA -0.368 3.965 4.340 -0.012 0.000 0.208 122 Q C 2.326 178.326 176.000 0.001 0.000 0.984 122 Q CA 2.797 58.597 55.803 -0.005 0.000 0.875 122 Q CB -0.824 27.913 28.738 -0.001 0.000 0.910 122 Q HN 0.533 8.697 8.270 -0.000 0.107 0.433 123 A N 0.111 122.936 122.820 0.009 0.000 2.032 123 A HA -0.181 4.146 4.320 0.012 0.000 0.221 123 A C 0.761 178.349 177.584 0.008 0.000 1.165 123 A CA 2.028 54.073 52.037 0.013 0.000 0.645 123 A CB -0.060 18.956 19.000 0.027 0.000 0.807 123 A HN -0.427 7.691 8.150 0.015 0.041 0.453 124 T N -2.584 111.971 114.554 0.001 0.000 3.298 124 T HA 0.125 4.473 4.350 -0.002 0.000 0.318 124 T C -1.005 173.686 174.700 -0.015 0.000 1.165 124 T CA -0.381 61.716 62.100 -0.004 0.000 1.557 124 T CB 0.047 68.915 68.868 0.000 0.000 0.898 124 T HN -0.370 7.721 8.240 -0.001 0.149 0.585 125 G N 3.043 111.833 108.800 -0.015 0.000 2.887 125 G HA2 0.348 4.290 3.960 -0.030 0.000 0.277 125 G HA3 0.348 4.295 3.960 -0.022 0.000 0.277 125 G C -1.673 173.216 174.900 -0.019 0.000 1.346 125 G CA -0.803 44.284 45.100 -0.022 0.000 1.058 125 G HN -0.491 7.793 8.290 -0.011 0.000 0.535 126 E N -2.322 117.866 120.200 -0.020 0.000 2.923 126 E HA 0.113 4.455 4.350 -0.014 0.000 0.266 126 E C -0.647 175.944 176.600 -0.015 0.000 1.157 126 E CA -0.523 55.867 56.400 -0.017 0.000 0.795 126 E CB -0.690 28.999 29.700 -0.018 0.000 1.454 126 E HN -0.053 8.293 8.360 -0.024 0.000 0.386 127 T N -3.258 111.289 114.554 -0.012 0.000 3.897 127 T HA -0.378 3.966 4.350 -0.010 0.000 0.353 127 T C -0.471 174.222 174.700 -0.013 0.000 0.758 127 T CA 0.497 62.591 62.100 -0.011 0.000 1.883 127 T CB -0.216 68.646 68.868 -0.010 0.000 1.849 127 T HN -0.019 8.214 8.240 -0.011 0.000 0.791 128 I N -5.312 115.249 120.570 -0.016 0.000 2.577 128 I HA 0.316 4.476 4.170 -0.016 0.000 0.305 128 I C -0.115 175.993 176.117 -0.015 0.000 0.986 128 I CA -0.943 60.346 61.300 -0.018 0.000 1.189 128 I CB 0.875 38.860 38.000 -0.025 0.000 1.355 128 I HN -0.721 7.459 8.210 -0.016 0.020 0.476 129 T N 3.072 117.618 114.554 -0.014 0.000 2.849 129 T HA 0.091 4.435 4.350 -0.010 0.000 0.284 129 T C 0.711 175.404 174.700 -0.012 0.000 1.004 129 T CA -1.548 60.546 62.100 -0.011 0.000 1.021 129 T CB 1.811 70.674 68.868 -0.009 0.000 1.013 129 T HN -0.024 8.207 8.240 -0.015 0.000 0.527 130 E N 3.898 124.093 120.200 -0.009 0.000 2.158 130 E HA -0.237 4.106 4.350 -0.011 0.000 0.191 130 E C 1.551 178.146 176.600 -0.007 0.000 0.982 130 E CA 3.193 59.588 56.400 -0.008 0.000 0.823 130 E CB 0.047 29.744 29.700 -0.005 0.000 0.766 130 E HN 0.529 8.884 8.360 -0.007 0.000 0.468 131 D N -0.393 120.004 120.400 -0.006 0.000 2.133 131 D HA -0.253 4.386 4.640 -0.002 0.000 0.195 131 D C 1.573 177.870 176.300 -0.005 0.000 0.997 131 D CA 3.480 57.478 54.000 -0.004 0.000 0.840 131 D CB -0.212 40.587 40.800 -0.003 0.000 0.947 131 D HN -0.478 7.889 8.370 -0.006 0.000 0.452 132 D N -3.857 116.537 120.400 -0.010 0.000 2.234 132 D HA -0.132 4.502 4.640 -0.009 0.000 0.205 132 D C 2.300 178.588 176.300 -0.020 0.000 0.962 132 D CA 2.409 56.401 54.000 -0.014 0.000 0.855 132 D CB 0.091 40.880 40.800 -0.018 0.000 0.951 132 D HN 0.151 8.507 8.370 -0.011 0.008 0.500 133 I N 1.383 121.939 120.570 -0.022 0.000 2.179 133 I HA -0.557 3.584 4.170 -0.049 0.000 0.242 133 I C 1.510 177.617 176.117 -0.017 0.000 1.088 133 I CA 3.913 65.195 61.300 -0.030 0.000 1.357 133 I CB 0.152 38.137 38.000 -0.025 0.000 1.051 133 I HN -0.751 7.315 8.210 -0.018 0.134 0.409 134 E N -1.143 119.055 120.200 -0.004 0.000 2.219 134 E HA -0.410 3.947 4.350 0.011 0.000 0.198 134 E C 1.867 178.479 176.600 0.020 0.000 0.998 134 E CA 2.914 59.319 56.400 0.008 0.000 0.818 134 E CB -0.548 29.156 29.700 0.007 0.000 0.741 134 E HN -0.186 8.171 8.360 -0.005 0.000 0.477 135 E N -0.076 120.132 120.200 0.013 0.000 2.219 135 E HA -0.324 4.044 4.350 0.030 0.000 0.198 135 E C 1.806 178.443 176.600 0.063 0.000 0.998 135 E CA 2.521 58.937 56.400 0.027 0.000 0.818 135 E CB -0.409 29.298 29.700 0.011 0.000 0.741 135 E HN -0.736 7.462 8.360 0.002 0.163 0.477 136 L N 0.207 121.462 121.223 0.053 0.000 1.951 136 L HA -0.398 4.025 4.340 0.138 0.000 0.222 136 L C 1.864 178.920 176.870 0.310 0.000 1.078 136 L CA 3.784 58.711 54.840 0.145 0.000 0.778 136 L CB -0.415 41.647 42.059 0.004 0.000 0.893 136 L HN 0.465 8.544 8.230 0.011 0.157 0.436 137 M N -4.310 115.394 119.600 0.173 0.000 2.337 137 M HA -0.447 4.106 4.480 0.122 0.000 0.261 137 M C 1.491 177.835 176.300 0.074 0.000 1.067 137 M CA 3.090 58.456 55.300 0.110 0.000 1.074 137 M CB -0.803 31.826 32.600 0.049 0.000 1.395 137 M HN -0.395 7.965 8.290 0.116 0.000 0.431 138 K N -3.346 117.102 120.400 0.080 0.000 2.137 138 K HA -0.233 4.108 4.320 0.036 0.000 0.202 138 K C 1.286 177.920 176.600 0.057 0.000 1.052 138 K CA 2.640 58.958 56.287 0.053 0.000 0.961 138 K CB -0.243 32.283 32.500 0.043 0.000 0.741 138 K HN -0.801 7.334 8.250 0.092 0.171 0.452 139 D N -1.345 119.123 120.400 0.113 0.000 2.106 139 D HA -0.041 4.640 4.640 0.069 0.000 0.203 139 D C 0.671 176.990 176.300 0.031 0.000 0.977 139 D CA 1.533 55.607 54.000 0.123 0.000 0.844 139 D CB 1.326 42.258 40.800 0.220 0.000 1.002 139 D HN -0.117 8.154 8.370 0.158 0.194 0.461 140 G N -0.233 108.540 108.800 -0.045 0.000 2.195 140 G HA2 -0.286 3.058 3.960 -1.027 0.000 0.264 140 G HA3 -0.286 2.651 3.960 -1.706 0.000 0.264 140 G C -1.643 173.009 174.900 -0.413 0.000 1.148 140 G CA 1.094 45.675 45.100 -0.865 0.000 1.023 140 G HN -0.029 8.499 8.290 0.397 0.000 0.429 141 D N 4.026 124.235 120.400 -0.319 0.000 2.229 141 D HA 0.075 4.843 4.640 -0.167 -0.228 0.209 141 D C -0.513 175.707 176.300 -0.133 0.000 1.295 141 D CA -0.503 53.394 54.000 -0.172 0.000 0.913 141 D CB 1.915 42.660 40.800 -0.092 0.000 1.581 141 D HN -0.510 7.651 8.370 -0.348 0.000 0.502 142 K N 1.877 122.197 120.400 -0.134 0.000 2.365 142 K HA -0.155 4.108 4.320 -0.095 0.000 0.199 142 K C 0.577 177.136 176.600 -0.067 0.000 1.045 142 K CA 1.106 57.333 56.287 -0.099 0.000 0.962 142 K CB 0.128 32.566 32.500 -0.103 0.000 0.759 142 K HN 0.211 8.577 8.250 -0.153 -0.208 0.469 143 N N -3.898 114.766 118.700 -0.059 0.000 2.181 143 N HA 0.016 4.733 4.740 -0.038 0.000 0.207 143 N C -0.355 175.136 175.510 -0.031 0.000 1.182 143 N CA -0.325 52.701 53.050 -0.040 0.000 0.893 143 N CB 1.386 39.851 38.487 -0.035 0.000 1.032 143 N HN -0.762 7.818 8.380 -0.067 -0.241 0.513 144 N N -0.650 118.029 118.700 -0.035 0.000 2.746 144 N HA -0.315 4.561 4.740 -0.027 -0.153 0.250 144 N C -1.447 174.057 175.510 -0.010 0.000 1.055 144 N CA 1.126 54.162 53.050 -0.023 0.000 0.699 144 N CB -1.330 37.146 38.487 -0.019 0.000 0.919 144 N HN 0.329 8.652 8.380 -0.050 0.026 0.548 145 D N -1.898 118.499 120.400 -0.004 0.000 2.623 145 D HA 0.072 4.716 4.640 0.008 0.000 0.252 145 D C 0.287 176.605 176.300 0.031 0.000 1.294 145 D CA -1.139 52.867 54.000 0.009 0.000 0.824 145 D CB -0.406 40.397 40.800 0.004 0.000 1.070 145 D HN -0.518 8.192 8.370 -0.010 -0.346 0.487 146 G N 0.337 109.154 108.800 0.029 0.000 2.366 146 G HA2 -0.517 3.464 3.960 0.034 0.000 0.299 146 G HA3 -0.517 3.474 3.960 0.050 0.000 0.299 146 G C -1.858 173.105 174.900 0.103 0.000 1.020 146 G CA 1.182 46.311 45.100 0.050 0.000 1.026 146 G HN 0.433 8.955 8.290 0.013 -0.224 0.512 147 R N -2.279 118.287 120.500 0.110 0.000 2.566 147 R HA 0.311 4.872 4.340 0.368 0.000 0.271 147 R C -2.576 173.830 176.300 0.177 0.000 1.071 147 R CA -0.990 55.257 56.100 0.245 0.000 0.915 147 R CB 3.202 33.630 30.300 0.213 0.000 1.228 147 R HN -0.888 7.735 8.270 0.055 -0.320 0.449 148 I N 3.613 124.355 120.570 0.286 0.000 2.521 148 I HA 0.325 4.528 4.170 0.055 0.000 0.277 148 I C -2.212 174.097 176.117 0.320 0.000 1.054 148 I CA -1.077 60.321 61.300 0.163 0.000 1.117 148 I CB 1.270 39.295 38.000 0.042 0.000 1.217 148 I HN 0.519 9.002 8.210 0.455 0.000 0.469 149 D N 6.117 126.656 120.400 0.232 0.000 2.539 149 D HA 0.024 4.913 4.640 0.415 0.000 0.280 149 D C 0.048 176.376 176.300 0.048 0.000 1.208 149 D CA -1.948 52.191 54.000 0.231 0.000 1.088 149 D CB 2.323 43.203 40.800 0.134 0.000 1.149 149 D HN -0.668 7.778 8.370 0.126 0.000 0.596 150 Y N -1.165 118.942 120.300 -0.321 0.000 2.069 150 Y HA -0.394 3.145 4.550 -1.685 0.000 0.278 150 Y C 1.044 176.763 175.900 -0.303 0.000 1.175 150 Y CA 2.666 60.298 58.100 -0.780 0.000 1.134 150 Y CB 0.117 38.252 38.460 -0.541 0.000 0.965 150 Y HN 0.492 8.836 8.280 0.107 0.000 0.498 151 D N -2.619 117.553 120.400 -0.380 0.000 2.084 151 D HA -0.318 3.939 4.640 -0.639 0.000 0.194 151 D C 1.947 178.123 176.300 -0.206 0.000 0.990 151 D CA 3.744 57.503 54.000 -0.402 0.000 0.826 151 D CB 0.106 40.746 40.800 -0.267 0.000 0.971 151 D HN -0.710 7.890 8.370 -0.202 -0.351 0.453 152 E N -1.489 118.637 120.200 -0.124 0.000 2.418 152 E HA -0.238 4.004 4.350 -0.179 0.000 0.197 152 E C 2.187 178.708 176.600 -0.132 0.000 1.026 152 E CA 1.738 58.054 56.400 -0.141 0.000 0.862 152 E CB -0.083 29.547 29.700 -0.117 0.000 0.799 152 E HN -0.570 8.015 8.360 -0.094 -0.282 0.518 153 F N 1.082 120.935 119.950 -0.161 0.000 2.074 153 F HA -0.152 4.526 4.527 0.044 -0.125 0.290 153 F C 2.137 177.966 175.800 0.049 0.000 1.118 153 F CA 3.119 61.095 58.000 -0.040 0.000 1.199 153 F CB 1.057 39.975 39.000 -0.136 0.000 1.012 153 F HN -0.097 8.039 8.300 0.059 0.200 0.472 154 L N -3.591 117.835 121.223 0.338 0.000 2.217 154 L HA -0.040 4.468 4.340 0.280 0.000 0.211 154 L C 1.790 178.704 176.870 0.073 0.000 1.107 154 L CA 2.607 57.587 54.840 0.235 0.000 0.783 154 L CB -0.262 41.928 42.059 0.218 0.000 0.919 154 L HN -0.402 8.015 8.230 0.312 0.000 0.442 155 E N -1.468 118.725 120.200 -0.011 0.000 2.153 155 E HA -0.331 4.000 4.350 -0.032 0.000 0.194 155 E C 2.088 178.691 176.600 0.006 0.000 0.988 155 E CA 2.340 58.714 56.400 -0.045 0.000 0.811 155 E CB -0.598 29.035 29.700 -0.113 0.000 0.746 155 E HN -0.383 7.923 8.360 -0.039 0.030 0.466 156 F N -0.782 119.110 119.950 -0.097 0.000 2.070 156 F HA -0.366 4.105 4.527 -0.092 0.000 0.298 156 F C 1.122 176.874 175.800 -0.079 0.000 1.189 156 F CA 3.507 61.441 58.000 -0.110 0.000 1.223 156 F CB 0.477 39.364 39.000 -0.189 0.000 0.939 156 F HN -0.772 7.404 8.300 0.005 0.128 0.531 157 M N -9.743 109.962 119.600 0.176 0.000 5.862 157 M HA 0.049 4.565 4.480 0.060 0.000 0.693 157 M C -0.845 175.467 176.300 0.019 0.000 2.462 157 M CA -0.243 55.096 55.300 0.065 0.000 0.214 157 M CB 0.194 32.819 32.600 0.043 0.000 1.401 157 M HN -0.527 7.866 8.290 0.172 0.000 0.735 158 K N 0.648 121.065 120.400 0.029 0.000 3.003 158 K HA -0.402 3.942 4.320 0.040 0.000 0.257 158 K C -1.017 175.573 176.600 -0.015 0.000 0.958 158 K CA 1.234 57.535 56.287 0.023 0.000 0.707 158 K CB -0.875 31.651 32.500 0.043 0.000 1.279 158 K HN 0.005 8.290 8.250 0.058 0.000 0.479 159 G N -3.017 105.739 108.800 -0.073 0.000 2.327 159 G HA2 0.042 3.965 3.960 -0.061 0.000 0.193 159 G HA3 0.042 3.952 3.960 -0.084 0.000 0.193 159 G C -1.158 173.636 174.900 -0.176 0.000 1.535 159 G CA 0.149 45.192 45.100 -0.095 0.000 0.598 159 G HN -0.019 8.193 8.290 -0.105 0.015 1.134 160 V N -0.698 119.026 119.914 -0.317 0.000 2.258 160 V HA 0.224 4.139 4.120 -0.342 0.000 0.258 160 V C -1.798 173.932 176.094 -0.607 0.000 1.121 160 V CA -1.010 60.990 62.300 -0.501 0.000 0.942 160 V CB -1.201 30.164 31.823 -0.764 0.000 1.170 160 V HN -0.381 7.623 8.190 -0.310 0.000 0.487 161 E N 0.000 119.998 120.200 -0.337 0.000 2.725 161 E HA 0.000 4.192 4.350 -0.264 0.000 0.291 161 E CA 0.000 56.242 56.400 -0.263 0.000 0.976 161 E CB 0.000 29.422 29.700 -0.463 0.000 0.812 161 E HN 0.000 8.220 8.360 -0.234 0.000 0.440