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 2hqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIEKNS VLGGEIEKGL NVKGFMADVT ESLEDGEYLM DIRNYDLVMV DATA SEQUENCE SDKNALSFVS RIKEKHSSIV VLVSSDNPTS EEEVHAFEQG ADDYIAKPYR DATA SEQUENCE SIKALVARIE ARLRFWGSNV IEIGDLTISP DEEKIIYKGR EVEVKGKPFE DATA SEQUENCE VLTHLARHRD QIVSKEQLLD AIWEEPEMVT PNVIEVAINQ IRQKMDKPLG DATA SEQUENCE ISTVETVRRR GYRFCYPKPA CEE 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 4.379 4.480 -0.168 0.000 0.227 1 M C 0.000 176.215 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.221 0.000 1.302 2 R N -1.886 118.561 120.500 -0.088 0.000 2.740 2 R HA 0.393 4.757 4.340 0.039 0.000 0.273 2 R C -2.071 174.378 176.300 0.248 0.000 0.998 2 R CA -0.840 55.280 56.100 0.034 0.000 0.900 2 R CB 3.951 34.121 30.300 -0.216 0.000 1.223 2 R HN 0.057 8.270 8.270 -0.095 0.000 0.466 3 V N 0.538 120.617 119.914 0.276 0.000 2.555 3 V HA 0.645 5.026 4.120 0.147 -0.173 0.302 3 V C -1.932 174.211 176.094 0.082 0.000 1.038 3 V CA -1.375 61.029 62.300 0.173 0.000 0.887 3 V CB 3.219 35.106 31.823 0.107 0.000 0.991 3 V HN 0.425 8.662 8.190 0.243 0.099 0.434 4 L N 6.858 128.035 121.223 -0.077 0.000 2.325 4 L HA 0.529 4.704 4.340 -0.275 0.000 0.281 4 L C -2.528 174.267 176.870 -0.126 0.000 1.004 4 L CA -1.239 53.448 54.840 -0.256 0.000 0.823 4 L CB 2.650 44.402 42.059 -0.512 0.000 1.236 4 L HN 0.677 8.885 8.230 -0.037 0.000 0.415 5 L N 7.119 128.283 121.223 -0.098 0.000 2.318 5 L HA 0.382 4.825 4.340 -0.037 -0.125 0.277 5 L C -1.339 175.495 176.870 -0.060 0.000 1.008 5 L CA -0.963 53.845 54.840 -0.054 0.000 0.846 5 L CB 1.059 43.097 42.059 -0.035 0.000 1.220 5 L HN 0.546 8.711 8.230 -0.107 0.000 0.423 6 I N 4.966 125.501 120.570 -0.058 0.000 2.297 6 I HA 0.210 4.333 4.170 -0.078 0.000 0.291 6 I C -1.522 174.572 176.117 -0.039 0.000 1.033 6 I CA -0.328 60.929 61.300 -0.071 0.000 1.253 6 I CB 0.545 38.478 38.000 -0.111 0.000 1.396 6 I HN 0.083 8.266 8.210 -0.046 0.000 0.476 7 E N 7.197 127.379 120.200 -0.030 0.000 2.291 7 E HA 0.476 4.821 4.350 -0.009 0.000 0.276 7 E C -0.205 176.385 176.600 -0.016 0.000 0.896 7 E CA -1.185 55.211 56.400 -0.008 0.000 0.774 7 E CB 4.183 33.898 29.700 0.026 0.000 1.227 7 E HN -0.212 8.125 8.360 -0.038 0.000 0.413 8 K N 4.375 124.764 120.400 -0.018 0.000 2.147 8 K HA -0.298 4.006 4.320 -0.028 0.000 0.205 8 K C -0.157 176.437 176.600 -0.010 0.000 1.049 8 K CA 2.806 59.081 56.287 -0.020 0.000 0.936 8 K CB 0.295 32.782 32.500 -0.022 0.000 0.722 8 K HN 0.328 8.567 8.250 -0.018 0.000 0.446 9 N N -0.769 117.932 118.700 0.002 0.000 2.402 9 N HA 0.067 4.809 4.740 0.003 0.000 0.252 9 N C 0.087 175.603 175.510 0.009 0.000 1.118 9 N CA -0.015 53.040 53.050 0.009 0.000 0.945 9 N CB -0.129 38.372 38.487 0.022 0.000 1.147 9 N HN -0.348 8.018 8.380 0.006 0.017 0.495 10 S N 4.410 120.110 115.700 0.000 0.000 2.419 10 S HA -0.319 4.148 4.470 -0.005 0.000 0.233 10 S C 0.889 175.489 174.600 -0.001 0.000 1.016 10 S CA 3.600 61.798 58.200 -0.003 0.000 0.974 10 S CB 0.152 63.348 63.200 -0.007 0.000 0.786 10 S HN 0.171 8.480 8.310 -0.002 0.000 0.492 11 V N 2.322 122.238 119.914 0.004 0.000 2.295 11 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 11 V C 1.471 177.569 176.094 0.008 0.000 1.049 11 V CA 4.082 66.385 62.300 0.005 0.000 1.024 11 V CB -0.486 31.343 31.823 0.009 0.000 0.648 11 V HN -0.355 7.813 8.190 0.006 0.025 0.447 12 L N -1.665 119.574 121.223 0.028 0.000 2.027 12 L HA -0.078 4.455 4.340 0.037 -0.172 0.206 12 L C 2.776 179.649 176.870 0.005 0.000 1.074 12 L CA 2.736 57.606 54.840 0.050 0.000 0.745 12 L CB -1.267 40.875 42.059 0.138 0.000 0.898 12 L HN -0.255 7.995 8.230 0.033 0.000 0.433 13 G N -3.365 105.443 108.800 0.013 0.000 2.509 13 G HA2 -0.270 3.673 3.960 -0.019 0.000 0.218 13 G HA3 -0.270 3.648 3.960 -0.005 0.039 0.218 13 G C 1.069 175.950 174.900 -0.033 0.000 1.124 13 G CA 1.932 47.025 45.100 -0.012 0.000 0.776 13 G HN 0.111 8.375 8.290 0.024 0.041 0.547 14 G N 2.049 110.833 108.800 -0.027 0.000 2.424 14 G HA2 -0.263 3.682 3.960 -0.025 0.000 0.214 14 G HA3 -0.263 3.720 3.960 -0.022 -0.036 0.214 14 G C 0.749 175.621 174.900 -0.046 0.000 1.202 14 G CA 1.331 46.413 45.100 -0.029 0.000 0.793 14 G HN -0.123 7.983 8.290 -0.016 0.174 0.534 15 E N 1.913 122.079 120.200 -0.057 0.000 2.070 15 E HA -0.459 3.856 4.350 -0.059 0.000 0.197 15 E C 2.575 179.107 176.600 -0.113 0.000 1.004 15 E CA 2.696 59.049 56.400 -0.079 0.000 0.805 15 E CB -0.471 29.176 29.700 -0.088 0.000 0.744 15 E HN -0.543 7.789 8.360 -0.047 0.000 0.451 16 I N -0.755 119.722 120.570 -0.156 0.000 2.179 16 I HA -0.430 3.616 4.170 -0.208 0.000 0.242 16 I C 1.928 177.984 176.117 -0.102 0.000 1.088 16 I CA 1.398 62.590 61.300 -0.179 0.000 1.357 16 I CB -1.613 36.255 38.000 -0.219 0.000 1.051 16 I HN -0.550 7.565 8.210 -0.158 0.000 0.409 17 E N 0.672 120.830 120.200 -0.070 0.000 2.065 17 E HA -0.470 3.863 4.350 -0.028 0.000 0.201 17 E C 2.298 178.881 176.600 -0.028 0.000 1.016 17 E CA 3.406 59.785 56.400 -0.036 0.000 0.818 17 E CB -0.101 29.584 29.700 -0.024 0.000 0.749 17 E HN -0.390 7.865 8.360 -0.071 0.063 0.453 18 K N -5.099 115.281 120.400 -0.034 0.000 2.444 18 K HA -0.023 4.291 4.320 -0.010 0.000 0.193 18 K C 1.262 177.841 176.600 -0.035 0.000 1.024 18 K CA 0.342 56.615 56.287 -0.024 0.000 1.077 18 K CB -0.199 32.288 32.500 -0.021 0.000 0.833 18 K HN -0.360 7.865 8.250 -0.041 0.000 0.517 19 G N -0.304 108.460 108.800 -0.059 0.000 2.473 19 G HA2 -0.015 3.906 3.960 -0.064 0.000 0.212 19 G HA3 -0.015 3.902 3.960 -0.107 -0.021 0.212 19 G C 0.955 175.815 174.900 -0.067 0.000 1.211 19 G CA 1.334 46.389 45.100 -0.076 0.000 0.813 19 G HN -0.093 7.903 8.290 -0.068 0.253 0.541 20 L N -2.010 119.165 121.223 -0.081 0.000 2.376 20 L HA -0.090 4.177 4.340 -0.122 0.000 0.219 20 L C 1.639 178.512 176.870 0.005 0.000 1.133 20 L CA 2.487 57.271 54.840 -0.095 0.000 0.816 20 L CB -0.534 41.427 42.059 -0.163 0.000 0.933 20 L HN -0.487 7.689 8.230 -0.090 0.000 0.449 21 N N 0.867 119.583 118.700 0.027 0.000 2.192 21 N HA -0.262 4.747 4.740 0.116 -0.200 0.188 21 N C 2.336 177.891 175.510 0.075 0.000 1.013 21 N CA 2.772 55.863 53.050 0.069 0.000 0.863 21 N CB -0.859 37.649 38.487 0.035 0.000 0.990 21 N HN -0.285 8.057 8.380 -0.002 0.038 0.430 22 V N 1.132 121.071 119.914 0.042 0.000 2.469 22 V HA -0.329 3.813 4.120 0.038 0.000 0.251 22 V C 1.211 177.352 176.094 0.079 0.000 1.064 22 V CA 3.115 65.440 62.300 0.042 0.000 1.066 22 V CB -0.138 31.694 31.823 0.015 0.000 0.667 22 V HN -0.594 7.587 8.190 0.016 0.019 0.461 23 K N -0.938 119.530 120.400 0.115 0.000 2.555 23 K HA -0.063 4.348 4.320 0.152 0.000 0.193 23 K C 0.286 177.100 176.600 0.358 0.000 1.032 23 K CA -0.356 56.060 56.287 0.216 0.000 1.004 23 K CB -0.126 32.451 32.500 0.128 0.000 0.804 23 K HN 0.013 8.166 8.250 0.078 0.144 0.496 24 G N -2.161 106.788 108.800 0.248 0.000 2.132 24 G HA2 -0.374 3.624 3.960 0.064 0.000 0.228 24 G HA3 -0.374 3.614 3.960 0.047 0.000 0.228 24 G C -0.594 174.334 174.900 0.047 0.000 1.000 24 G CA 0.112 45.278 45.100 0.110 0.000 0.693 24 G HN -0.009 8.168 8.290 0.190 0.227 0.515 25 F N -0.299 119.639 119.950 -0.021 0.000 2.403 25 F HA 0.155 4.661 4.527 -0.035 0.000 0.326 25 F C -0.525 175.262 175.800 -0.021 0.000 1.081 25 F CA -0.812 57.172 58.000 -0.028 0.000 1.041 25 F CB 1.767 40.749 39.000 -0.031 0.000 1.234 25 F HN -1.078 7.483 8.300 0.481 0.027 0.503 26 M N 1.075 120.748 119.600 0.122 0.000 2.300 26 M HA 0.312 4.832 4.480 0.066 0.000 0.348 26 M C -1.437 174.935 176.300 0.121 0.000 1.151 26 M CA -0.269 55.079 55.300 0.080 0.000 1.046 26 M CB 1.530 34.143 32.600 0.021 0.000 1.647 26 M HN 0.558 8.900 8.290 0.087 0.000 0.451 27 A N 1.297 124.174 122.820 0.096 0.000 2.539 27 A HA 0.682 5.298 4.320 0.115 -0.227 0.296 27 A C -1.898 175.726 177.584 0.067 0.000 1.073 27 A CA -1.222 50.867 52.037 0.086 0.000 0.700 27 A CB 3.354 22.382 19.000 0.047 0.000 1.296 27 A HN 0.157 8.351 8.150 0.074 0.000 0.405 28 D N -0.359 120.068 120.400 0.044 0.000 2.819 28 D HA 0.351 5.007 4.640 0.027 0.000 0.232 28 D C -1.410 174.874 176.300 -0.027 0.000 1.160 28 D CA -0.767 53.244 54.000 0.020 0.000 0.858 28 D CB 3.753 44.579 40.800 0.044 0.000 1.610 28 D HN -0.174 8.211 8.370 0.026 0.000 0.481 29 V N -0.908 118.993 119.914 -0.021 0.000 2.483 29 V HA 1.002 5.325 4.120 -0.043 -0.228 0.295 29 V C -0.542 175.530 176.094 -0.037 0.000 1.035 29 V CA -2.842 59.439 62.300 -0.032 0.000 0.896 29 V CB 1.390 33.200 31.823 -0.021 0.000 0.986 29 V HN 0.203 8.388 8.190 -0.008 0.000 0.447 30 T N 1.823 116.347 114.554 -0.051 0.000 2.887 30 T HA 0.507 4.834 4.350 -0.038 0.000 0.292 30 T C -0.234 174.434 174.700 -0.054 0.000 1.087 30 T CA -2.242 59.826 62.100 -0.053 0.000 1.009 30 T CB 3.079 71.903 68.868 -0.074 0.000 1.203 30 T HN -0.031 8.175 8.240 -0.056 0.000 0.518 31 E N 0.726 120.894 120.200 -0.054 0.000 2.551 31 E HA 0.072 4.395 4.350 -0.045 0.000 0.286 31 E C -0.313 176.242 176.600 -0.075 0.000 0.719 31 E CA 0.110 56.478 56.400 -0.054 0.000 1.509 31 E CB 0.365 30.037 29.700 -0.047 0.000 1.531 31 E HN 0.345 8.674 8.360 -0.051 0.000 0.526 32 S N -1.014 114.637 115.700 -0.082 0.000 2.614 32 S HA -0.049 4.357 4.470 -0.106 0.000 0.265 32 S C 1.600 176.102 174.600 -0.163 0.000 1.303 32 S CA -0.338 57.797 58.200 -0.109 0.000 1.000 32 S CB 2.466 65.610 63.200 -0.093 0.000 0.935 32 S HN -0.217 8.051 8.310 -0.071 0.000 0.551 33 L N 1.214 122.293 121.223 -0.240 0.000 2.187 33 L HA -0.294 3.785 4.340 -0.434 0.000 0.213 33 L C 2.186 178.857 176.870 -0.331 0.000 1.100 33 L CA 3.831 58.412 54.840 -0.431 0.000 0.765 33 L CB -0.659 40.973 42.059 -0.712 0.000 0.904 33 L HN 0.621 8.723 8.230 -0.214 0.000 0.437 34 E N -0.248 119.836 120.200 -0.193 0.000 2.114 34 E HA -0.444 3.868 4.350 -0.063 0.000 0.199 34 E C 2.405 178.985 176.600 -0.034 0.000 1.008 34 E CA 3.135 59.482 56.400 -0.089 0.000 0.810 34 E CB -0.650 29.010 29.700 -0.066 0.000 0.739 34 E HN -0.239 7.992 8.360 -0.175 0.024 0.456 35 D N -0.861 119.506 120.400 -0.055 0.000 2.117 35 D HA -0.208 4.462 4.640 0.050 0.000 0.198 35 D C 2.442 178.749 176.300 0.012 0.000 0.982 35 D CA 2.729 56.730 54.000 0.001 0.000 0.828 35 D CB -0.687 40.095 40.800 -0.030 0.000 0.967 35 D HN -0.543 7.771 8.370 -0.089 0.003 0.464 36 G N -0.652 108.097 108.800 -0.084 0.000 2.402 36 G HA2 -0.331 3.569 3.960 -0.100 0.000 0.216 36 G HA3 -0.331 3.523 3.960 -0.178 0.000 0.216 36 G C 0.962 175.851 174.900 -0.019 0.000 1.162 36 G CA 1.750 46.786 45.100 -0.107 0.000 0.777 36 G HN -0.654 7.476 8.290 -0.137 0.078 0.539 37 E N 2.931 123.123 120.200 -0.013 0.000 2.106 37 E HA -0.323 4.197 4.350 0.283 0.000 0.192 37 E C 1.817 178.509 176.600 0.153 0.000 0.984 37 E CA 2.741 59.238 56.400 0.161 0.000 0.806 37 E CB 0.079 29.894 29.700 0.192 0.000 0.750 37 E HN 0.489 8.652 8.360 -0.133 0.117 0.458 38 Y N -1.210 119.105 120.300 0.024 0.000 2.457 38 Y HA -0.178 4.400 4.550 0.046 0.000 0.292 38 Y C 1.191 177.113 175.900 0.037 0.000 1.125 38 Y CA 2.757 60.875 58.100 0.031 0.000 1.254 38 Y CB 0.349 38.815 38.460 0.009 0.000 1.012 38 Y HN -0.184 8.136 8.280 0.209 0.086 0.555 39 L N -0.075 121.202 121.223 0.089 0.000 2.298 39 L HA -0.087 4.273 4.340 0.034 0.000 0.209 39 L C 1.051 177.964 176.870 0.071 0.000 1.084 39 L CA 1.632 56.506 54.840 0.057 0.000 0.816 39 L CB 0.403 42.504 42.059 0.069 0.000 0.967 39 L HN -0.043 8.107 8.230 0.119 0.151 0.460 40 M N -2.590 117.051 119.600 0.069 0.000 2.349 40 M HA 0.105 4.930 4.480 0.337 -0.143 0.266 40 M C 1.183 177.530 176.300 0.077 0.000 1.076 40 M CA 1.940 57.327 55.300 0.145 0.000 1.126 40 M CB -0.273 32.384 32.600 0.094 0.000 1.392 40 M HN 0.244 8.456 8.290 0.048 0.107 0.440 41 D N -0.531 119.878 120.400 0.014 0.000 2.182 41 D HA -0.308 4.353 4.640 0.034 0.000 0.201 41 D C 1.052 177.320 176.300 -0.053 0.000 0.986 41 D CA 2.492 56.481 54.000 -0.018 0.000 0.847 41 D CB -0.692 40.065 40.800 -0.072 0.000 0.942 41 D HN -0.302 8.069 8.370 0.003 0.000 0.467 42 I N -7.325 113.191 120.570 -0.090 0.000 3.035 42 I HA 0.108 4.232 4.170 -0.077 0.000 0.271 42 I C 0.053 176.147 176.117 -0.038 0.000 1.190 42 I CA -0.059 61.193 61.300 -0.080 0.000 1.472 42 I CB 0.698 38.627 38.000 -0.118 0.000 1.116 42 I HN -0.997 7.130 8.210 -0.113 0.016 0.443 43 R N -0.474 120.028 120.500 0.004 0.000 2.621 43 R HA 0.230 4.513 4.340 -0.096 0.000 0.292 43 R C -1.873 174.401 176.300 -0.044 0.000 0.969 43 R CA -1.587 54.485 56.100 -0.048 0.000 0.887 43 R CB 2.827 33.100 30.300 -0.046 0.000 1.180 43 R HN -0.706 7.494 8.270 0.046 0.097 0.450 44 N N 1.934 120.525 118.700 -0.183 0.000 2.508 44 N HA 0.038 4.766 4.740 -0.020 0.000 0.285 44 N C -1.404 173.898 175.510 -0.347 0.000 1.144 44 N CA -0.414 52.552 53.050 -0.141 0.000 0.978 44 N CB 1.465 39.877 38.487 -0.125 0.000 1.180 44 N HN 0.139 8.393 8.380 -0.210 0.000 0.484 45 Y N -2.606 117.623 120.300 -0.119 0.000 2.545 45 Y HA 0.076 4.574 4.550 -0.087 0.000 0.348 45 Y C -0.887 174.939 175.900 -0.123 0.000 1.002 45 Y CA -0.650 57.389 58.100 -0.100 0.000 1.039 45 Y CB 3.283 41.697 38.460 -0.078 0.000 1.271 45 Y HN -0.017 8.311 8.280 0.080 0.000 0.467 46 D N -1.043 119.359 120.400 0.004 0.000 2.259 46 D HA 0.128 4.692 4.640 -0.128 0.000 0.216 46 D C -0.947 175.291 176.300 -0.103 0.000 0.961 46 D CA 1.121 55.043 54.000 -0.130 0.000 0.878 46 D CB 1.952 42.573 40.800 -0.298 0.000 1.009 46 D HN -0.105 8.280 8.370 0.026 0.000 0.490 47 L N -0.150 121.054 121.223 -0.031 0.000 2.277 47 L HA 0.383 4.689 4.340 -0.057 0.000 0.284 47 L C -2.689 174.183 176.870 0.004 0.000 1.028 47 L CA -1.162 53.662 54.840 -0.027 0.000 0.835 47 L CB 0.837 42.883 42.059 -0.021 0.000 1.215 47 L HN -0.655 7.589 8.230 0.023 0.000 0.425 48 V N 4.250 124.160 119.914 -0.007 0.000 2.311 48 V HA 0.341 4.430 4.120 -0.051 0.000 0.275 48 V C -2.091 174.005 176.094 0.005 0.000 1.022 48 V CA -1.518 60.775 62.300 -0.012 0.000 0.830 48 V CB -0.113 31.716 31.823 0.010 0.000 1.012 48 V HN 0.056 8.239 8.190 -0.012 0.000 0.452 49 M N 7.975 127.570 119.600 -0.008 0.000 2.528 49 M HA 0.853 5.508 4.480 0.026 -0.159 0.321 49 M C -2.151 174.157 176.300 0.012 0.000 1.153 49 M CA -1.456 53.852 55.300 0.013 0.000 0.951 49 M CB 4.010 36.617 32.600 0.012 0.000 1.705 49 M HN 0.615 8.884 8.290 -0.035 0.000 0.451 50 V N 2.964 122.896 119.914 0.030 0.000 2.733 50 V HA 0.393 4.618 4.120 -0.009 -0.110 0.306 50 V C -2.223 173.885 176.094 0.023 0.000 1.084 50 V CA -1.614 60.694 62.300 0.013 0.000 0.905 50 V CB 3.084 34.918 31.823 0.018 0.000 1.010 50 V HN 0.017 8.232 8.190 0.042 0.000 0.424 51 S N 6.176 121.887 115.700 0.017 0.000 2.556 51 S HA 0.177 4.664 4.470 0.029 0.000 0.216 51 S C -0.237 174.357 174.600 -0.009 0.000 0.970 51 S CA -0.807 57.406 58.200 0.020 0.000 0.912 51 S CB 0.166 63.393 63.200 0.045 0.000 0.790 51 S HN 0.837 9.042 8.310 0.005 0.108 0.504 52 D N 2.713 123.098 120.400 -0.024 0.000 2.345 52 D HA 0.096 4.714 4.640 -0.037 0.000 0.247 52 D C 1.072 177.350 176.300 -0.037 0.000 1.108 52 D CA 0.290 54.266 54.000 -0.040 0.000 0.894 52 D CB 0.950 41.711 40.800 -0.066 0.000 1.203 52 D HN -0.392 7.891 8.370 -0.026 0.071 0.430 53 K N 2.759 123.135 120.400 -0.041 0.000 2.076 53 K HA -0.236 4.050 4.320 -0.057 0.000 0.204 53 K C 1.248 177.823 176.600 -0.043 0.000 1.051 53 K CA 3.101 59.360 56.287 -0.047 0.000 0.949 53 K CB 0.137 32.609 32.500 -0.047 0.000 0.726 53 K HN 0.279 8.505 8.250 -0.040 0.000 0.443 54 N N -1.321 117.357 118.700 -0.037 0.000 2.567 54 N HA -0.125 4.596 4.740 -0.031 0.000 0.195 54 N C 0.122 175.631 175.510 -0.002 0.000 1.242 54 N CA 0.580 53.614 53.050 -0.027 0.000 0.884 54 N CB -0.916 37.554 38.487 -0.029 0.000 1.007 54 N HN 0.223 8.579 8.380 -0.040 0.000 0.450 55 A N -0.049 122.774 122.820 0.004 0.000 2.119 55 A HA -0.139 4.245 4.320 0.106 0.000 0.216 55 A C 0.782 178.422 177.584 0.093 0.000 1.152 55 A CA 1.616 53.696 52.037 0.073 0.000 0.708 55 A CB -0.326 18.710 19.000 0.059 0.000 0.805 55 A HN -0.704 7.288 8.150 -0.017 0.148 0.460 56 L N -2.717 118.519 121.223 0.020 0.000 2.034 56 L HA -0.503 3.830 4.340 -0.012 0.000 0.217 56 L C 2.100 178.982 176.870 0.019 0.000 1.077 56 L CA 3.051 57.889 54.840 -0.004 0.000 0.769 56 L CB -0.791 41.239 42.059 -0.049 0.000 0.890 56 L HN -0.509 7.679 8.230 -0.007 0.037 0.435 57 S N -1.774 113.947 115.700 0.036 0.000 2.383 57 S HA -0.293 4.183 4.470 0.009 0.000 0.227 57 S C 1.551 176.199 174.600 0.080 0.000 1.026 57 S CA 2.636 60.861 58.200 0.041 0.000 0.981 57 S CB -0.720 62.506 63.200 0.044 0.000 0.818 57 S HN -0.510 7.820 8.310 0.030 -0.001 0.472 58 F N 3.050 122.988 119.950 -0.020 0.000 2.039 58 F HA -0.210 4.316 4.527 -0.001 0.000 0.294 58 F C 0.985 176.783 175.800 -0.003 0.000 1.130 58 F CA 3.291 61.286 58.000 -0.008 0.000 1.189 58 F CB 0.222 39.214 39.000 -0.012 0.000 0.983 58 F HN -0.945 7.415 8.300 0.246 0.088 0.471 59 V N -3.229 116.728 119.914 0.071 0.000 2.439 59 V HA -0.610 3.445 4.120 -0.109 0.000 0.253 59 V C 1.584 177.614 176.094 -0.107 0.000 1.074 59 V CA 3.859 66.131 62.300 -0.047 0.000 1.076 59 V CB -0.879 30.962 31.823 0.030 0.000 0.664 59 V HN 0.293 8.538 8.190 0.264 0.103 0.461 60 S N 0.496 116.151 115.700 -0.074 0.000 2.348 60 S HA -0.288 4.330 4.470 -0.042 -0.174 0.221 60 S C 1.860 176.397 174.600 -0.104 0.000 1.033 60 S CA 3.507 61.669 58.200 -0.063 0.000 1.010 60 S CB -0.089 63.091 63.200 -0.035 0.000 0.891 60 S HN -0.513 7.669 8.310 -0.035 0.107 0.442 61 R N 0.290 120.695 120.500 -0.158 0.000 2.148 61 R HA -0.236 4.031 4.340 -0.122 0.000 0.227 61 R C 2.307 178.473 176.300 -0.223 0.000 1.103 61 R CA 2.718 58.711 56.100 -0.178 0.000 0.983 61 R CB -0.747 29.442 30.300 -0.185 0.000 0.874 61 R HN -0.642 7.532 8.270 -0.160 0.000 0.451 62 I N 1.259 121.642 120.570 -0.312 0.000 2.163 62 I HA -0.399 3.685 4.170 -0.142 0.000 0.243 62 I C 1.848 177.930 176.117 -0.058 0.000 1.085 62 I CA 2.753 63.932 61.300 -0.202 0.000 1.347 62 I CB -1.190 36.665 38.000 -0.241 0.000 1.044 62 I HN 0.350 8.206 8.210 -0.395 0.118 0.408 63 K N -2.391 117.972 120.400 -0.061 0.000 2.057 63 K HA -0.270 4.211 4.320 0.017 -0.151 0.207 63 K C 1.582 178.159 176.600 -0.039 0.000 1.049 63 K CA 1.961 58.238 56.287 -0.017 0.000 0.931 63 K CB -0.516 31.980 32.500 -0.007 0.000 0.714 63 K HN -0.580 7.617 8.250 -0.088 0.000 0.440 64 E N -1.838 118.318 120.200 -0.073 0.000 2.028 64 E HA -0.170 4.144 4.350 -0.060 0.000 0.191 64 E C 2.568 179.075 176.600 -0.155 0.000 0.988 64 E CA 2.093 58.440 56.400 -0.088 0.000 0.799 64 E CB 0.162 29.811 29.700 -0.084 0.000 0.755 64 E HN -0.758 7.468 8.360 -0.083 0.084 0.447 65 K N -3.052 117.209 120.400 -0.232 0.000 2.432 65 K HA -0.141 3.937 4.320 -0.404 0.000 0.196 65 K C 0.417 176.473 176.600 -0.907 0.000 1.038 65 K CA 1.224 57.218 56.287 -0.489 0.000 0.986 65 K CB 0.890 33.122 32.500 -0.446 0.000 0.782 65 K HN 0.526 8.527 8.250 -0.191 0.135 0.485 66 H N -2.391 116.641 119.070 -0.063 0.000 2.733 66 H HA 0.316 4.853 4.556 -0.032 0.000 0.230 66 H C -0.520 174.797 175.328 -0.019 0.000 1.402 66 H CA -0.978 55.047 56.048 -0.038 0.000 1.464 66 H CB 0.048 29.787 29.762 -0.038 0.000 1.877 66 H HN 0.070 8.020 8.280 -0.129 0.253 0.593 67 S N 2.198 117.929 115.700 0.052 0.000 2.447 67 S HA -0.213 4.308 4.470 0.049 -0.021 0.233 67 S C 0.763 175.415 174.600 0.086 0.000 1.006 67 S CA 2.496 60.729 58.200 0.055 0.000 0.957 67 S CB 0.057 63.277 63.200 0.034 0.000 0.773 67 S HN 0.220 8.532 8.310 0.003 0.000 0.507 68 S N 0.614 116.377 115.700 0.106 0.000 2.849 68 S HA 0.098 4.648 4.470 0.133 0.000 0.244 68 S C -0.819 173.865 174.600 0.140 0.000 1.297 68 S CA -0.693 57.586 58.200 0.131 0.000 1.241 68 S CB -1.118 62.162 63.200 0.133 0.000 0.958 68 S HN -0.191 8.150 8.310 0.105 0.032 0.489 69 I N -0.656 119.979 120.570 0.109 0.000 3.095 69 I HA 0.141 4.338 4.170 0.045 0.000 0.310 69 I C -1.981 174.159 176.117 0.037 0.000 1.196 69 I CA -1.395 59.940 61.300 0.059 0.000 0.985 69 I CB 3.405 41.428 38.000 0.040 0.000 1.250 69 I HN -0.720 7.466 8.210 0.103 0.086 0.446 70 V N 3.242 123.147 119.914 -0.014 0.000 2.567 70 V HA 0.237 4.530 4.120 0.024 -0.158 0.289 70 V C -1.245 174.849 176.094 -0.000 0.000 1.049 70 V CA -0.904 61.391 62.300 -0.008 0.000 0.969 70 V CB 1.421 33.209 31.823 -0.057 0.000 0.995 70 V HN -0.116 8.041 8.190 -0.055 0.000 0.471 71 V N 5.630 125.551 119.914 0.012 0.000 2.525 71 V HA 0.505 4.820 4.120 0.010 -0.188 0.299 71 V C -1.809 174.288 176.094 0.005 0.000 1.034 71 V CA -2.258 60.047 62.300 0.008 0.000 0.863 71 V CB 2.172 33.997 31.823 0.004 0.000 0.999 71 V HN 0.786 9.254 8.190 0.023 -0.264 0.423 72 L N 7.636 128.866 121.223 0.012 0.000 2.388 72 L HA 0.658 5.233 4.340 0.017 -0.225 0.267 72 L C -1.747 175.148 176.870 0.042 0.000 0.995 72 L CA -1.039 53.815 54.840 0.022 0.000 0.864 72 L CB 2.526 44.597 42.059 0.020 0.000 1.216 72 L HN -0.067 8.172 8.230 0.016 0.000 0.430 73 V N 4.312 124.255 119.914 0.048 0.000 2.716 73 V HA 0.654 4.966 4.120 0.053 -0.160 0.304 73 V C -1.897 174.294 176.094 0.162 0.000 1.053 73 V CA -2.910 59.427 62.300 0.062 0.000 0.984 73 V CB 3.081 34.903 31.823 -0.002 0.000 1.021 73 V HN -0.201 8.005 8.190 0.026 0.000 0.467 74 S N 4.532 120.311 115.700 0.132 0.000 2.715 74 S HA 0.902 5.772 4.470 0.363 -0.182 0.307 74 S C -1.916 172.772 174.600 0.147 0.000 1.119 74 S CA -1.563 56.754 58.200 0.195 0.000 0.937 74 S CB 2.230 65.463 63.200 0.055 0.000 1.150 74 S HN -0.110 8.242 8.310 0.070 0.000 0.521 75 S N -0.609 115.218 115.700 0.212 0.000 2.582 75 S HA 0.199 4.664 4.470 -0.008 0.000 0.296 75 S C -0.329 174.313 174.600 0.069 0.000 1.118 75 S CA 0.375 58.613 58.200 0.063 0.000 0.947 75 S CB 2.117 65.248 63.200 -0.115 0.000 1.131 75 S HN 0.025 8.580 8.310 0.249 -0.095 0.453 76 D N 3.412 123.807 120.400 -0.009 0.000 2.371 76 D HA -0.193 4.419 4.640 -0.046 0.000 0.234 76 D C -0.529 175.775 176.300 0.007 0.000 1.049 76 D CA 0.747 54.733 54.000 -0.023 0.000 0.907 76 D CB -0.856 39.921 40.800 -0.038 0.000 0.891 76 D HN 0.608 8.962 8.370 -0.026 0.000 0.531 77 N N -2.185 116.532 118.700 0.028 0.000 2.750 77 N HA 0.325 5.082 4.740 0.029 0.000 0.253 77 N C -2.736 172.811 175.510 0.061 0.000 1.408 77 N CA -2.557 50.510 53.050 0.028 0.000 0.780 77 N CB 1.297 39.783 38.487 -0.001 0.000 1.191 77 N HN -0.353 7.917 8.380 0.030 0.128 0.511 78 P HA -0.033 4.592 4.420 0.342 0.000 0.259 78 P C -1.393 175.989 177.300 0.136 0.000 1.635 78 P CA -0.110 63.145 63.100 0.259 0.000 1.199 78 P CB -0.988 30.875 31.700 0.272 0.000 1.850 79 T N 4.316 118.911 114.554 0.068 0.000 2.929 79 T HA 0.273 4.654 4.350 0.052 0.000 0.284 79 T C 1.122 175.849 174.700 0.046 0.000 1.014 79 T CA -1.044 61.083 62.100 0.046 0.000 1.051 79 T CB 2.532 71.414 68.868 0.023 0.000 1.028 79 T HN -0.182 8.047 8.240 0.021 0.023 0.485 80 S N 4.899 120.623 115.700 0.040 0.000 2.419 80 S HA -0.329 4.175 4.470 0.057 0.000 0.233 80 S C 2.005 176.600 174.600 -0.008 0.000 1.016 80 S CA 3.124 61.342 58.200 0.030 0.000 0.974 80 S CB -0.076 63.135 63.200 0.017 0.000 0.786 80 S HN 0.529 8.861 8.310 0.036 0.000 0.492 81 E N 0.530 120.727 120.200 -0.006 0.000 2.072 81 E HA -0.266 4.008 4.350 -0.127 0.000 0.191 81 E C 2.079 178.695 176.600 0.026 0.000 0.985 81 E CA 2.810 59.197 56.400 -0.021 0.000 0.801 81 E CB -0.301 29.442 29.700 0.072 0.000 0.750 81 E HN 0.416 8.757 8.360 0.013 0.026 0.452 82 E N -0.296 119.924 120.200 0.033 0.000 2.107 82 E HA -0.277 4.142 4.350 0.114 0.000 0.191 82 E C 1.779 178.324 176.600 -0.091 0.000 0.982 82 E CA 2.539 58.929 56.400 -0.016 0.000 0.809 82 E CB -0.048 29.559 29.700 -0.156 0.000 0.756 82 E HN -0.658 7.628 8.360 0.012 0.081 0.459 83 E N -0.276 119.896 120.200 -0.048 0.000 2.031 83 E HA -0.323 4.043 4.350 0.027 0.000 0.193 83 E C 2.450 179.152 176.600 0.170 0.000 0.994 83 E CA 3.376 59.829 56.400 0.089 0.000 0.800 83 E CB 0.041 29.873 29.700 0.219 0.000 0.752 83 E HN -0.342 8.007 8.360 -0.018 0.000 0.447 84 V N -3.669 116.284 119.914 0.065 0.000 2.407 84 V HA -0.465 3.766 4.120 0.185 0.000 0.248 84 V C 1.854 177.955 176.094 0.011 0.000 1.055 84 V CA 3.808 66.130 62.300 0.036 0.000 1.049 84 V CB -0.684 31.056 31.823 -0.138 0.000 0.662 84 V HN -0.539 7.649 8.190 -0.003 0.000 0.455 85 H N 0.176 119.269 119.070 0.038 0.000 2.457 85 H HA -0.286 4.281 4.556 0.018 0.000 0.294 85 H C 1.720 177.023 175.328 -0.040 0.000 1.064 85 H CA 3.569 59.615 56.048 -0.002 0.000 1.330 85 H CB -0.139 29.602 29.762 -0.036 0.000 1.395 85 H HN -0.584 7.595 8.280 -0.154 0.009 0.541 86 A N 0.432 123.256 122.820 0.007 0.000 1.898 86 A HA -0.236 3.998 4.320 -0.144 0.000 0.216 86 A C 1.803 179.248 177.584 -0.232 0.000 1.181 86 A CA 3.107 55.031 52.037 -0.190 0.000 0.620 86 A CB -0.803 17.965 19.000 -0.387 0.000 0.819 86 A HN 0.116 8.126 8.150 0.008 0.145 0.442 87 F N -3.316 116.658 119.950 0.041 0.000 2.367 87 F HA 0.115 4.833 4.527 0.046 -0.163 0.298 87 F C 2.385 178.206 175.800 0.035 0.000 1.094 87 F CA 2.423 60.447 58.000 0.039 0.000 1.409 87 F CB 0.261 39.281 39.000 0.034 0.000 1.064 87 F HN -0.551 7.829 8.300 0.133 0.000 0.528 88 E N -1.258 119.062 120.200 0.201 0.000 2.033 88 E HA -0.093 4.336 4.350 0.131 0.000 0.189 88 E C 1.731 178.391 176.600 0.099 0.000 0.979 88 E CA 2.068 58.551 56.400 0.138 0.000 0.802 88 E CB 0.034 29.816 29.700 0.137 0.000 0.763 88 E HN -0.220 8.163 8.360 0.200 0.097 0.449 89 Q N -4.320 115.531 119.800 0.085 0.000 2.030 89 Q HA -0.224 4.140 4.340 0.039 0.000 0.204 89 Q C 0.747 176.758 176.000 0.018 0.000 0.986 89 Q CA 1.948 57.775 55.803 0.039 0.000 0.843 89 Q CB 1.221 29.968 28.738 0.017 0.000 0.904 89 Q HN 0.072 8.279 8.270 0.106 0.127 0.420 90 G N -4.176 104.629 108.800 0.008 0.000 2.906 90 G HA2 -0.128 3.851 3.960 0.031 0.000 0.235 90 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.235 90 G C -2.372 172.510 174.900 -0.029 0.000 3.666 90 G CA -0.143 44.959 45.100 0.002 0.000 0.647 90 G HN -0.524 7.764 8.290 -0.002 0.000 0.417 91 A N 0.002 122.781 122.820 -0.068 0.000 2.393 91 A HA 0.279 4.554 4.320 -0.075 0.000 0.306 91 A C -1.895 175.616 177.584 -0.122 0.000 1.050 91 A CA -1.107 50.847 52.037 -0.139 0.000 0.724 91 A CB 2.844 21.678 19.000 -0.277 0.000 1.248 91 A HN -0.528 7.594 8.150 -0.047 0.000 0.424 92 D N 3.598 123.982 120.400 -0.027 0.000 2.162 92 D HA -0.082 4.661 4.640 0.172 0.000 0.203 92 D C -0.130 176.239 176.300 0.116 0.000 0.967 92 D CA 2.661 56.714 54.000 0.088 0.000 0.840 92 D CB 0.941 41.790 40.800 0.082 0.000 0.972 92 D HN 0.093 8.449 8.370 -0.024 0.000 0.482 93 D N -4.163 116.231 120.400 -0.010 0.000 2.655 93 D HA 0.075 4.800 4.640 0.140 0.000 0.229 93 D C -2.829 173.464 176.300 -0.012 0.000 1.229 93 D CA -0.646 53.377 54.000 0.037 0.000 0.807 93 D CB 3.363 44.214 40.800 0.085 0.000 1.514 93 D HN -0.531 7.812 8.370 -0.046 0.000 0.444 94 Y N 2.645 122.878 120.300 -0.112 0.000 2.376 94 Y HA 0.946 5.651 4.550 -0.112 -0.222 0.340 94 Y C -1.849 174.037 175.900 -0.024 0.000 0.965 94 Y CA -2.048 55.988 58.100 -0.106 0.000 1.078 94 Y CB 2.370 40.735 38.460 -0.159 0.000 1.193 94 Y HN 0.081 8.430 8.280 0.114 0.000 0.452 95 I N 5.271 125.623 120.570 -0.363 0.000 2.474 95 I HA 0.237 4.058 4.170 -0.581 0.000 0.294 95 I C -1.247 174.543 176.117 -0.545 0.000 1.005 95 I CA -2.247 58.759 61.300 -0.491 0.000 1.113 95 I CB 2.818 40.746 38.000 -0.120 0.000 1.289 95 I HN 0.270 8.561 8.210 0.136 0.000 0.436 96 A N 5.783 128.284 122.820 -0.531 0.000 2.545 96 A HA -0.193 4.229 4.320 -0.051 -0.132 0.253 96 A C 1.065 178.488 177.584 -0.268 0.000 1.074 96 A CA 0.369 52.261 52.037 -0.241 0.000 0.760 96 A CB -0.233 18.665 19.000 -0.171 0.000 1.005 96 A HN 0.377 8.224 8.150 -0.504 0.000 0.506 97 K N 6.539 126.801 120.400 -0.231 0.000 2.032 97 K HA -0.256 3.626 4.320 -0.730 0.000 0.218 97 K C -0.406 175.665 176.600 -0.881 0.000 1.054 97 K CA 3.370 59.321 56.287 -0.561 0.000 0.941 97 K CB -2.413 29.911 32.500 -0.294 0.000 0.720 97 K HN 0.062 8.210 8.250 -0.035 0.081 0.449 98 P HA -0.226 4.098 4.420 -0.161 0.000 0.221 98 P C -0.421 176.803 177.300 -0.126 0.000 1.140 98 P CA 0.835 63.802 63.100 -0.222 0.000 0.797 98 P CB 0.020 31.664 31.700 -0.093 0.000 0.756 99 Y N -4.710 115.576 120.300 -0.022 0.000 2.538 99 Y HA -0.341 4.183 4.550 -0.044 0.000 0.028 99 Y C 0.934 176.815 175.900 -0.033 0.000 1.731 99 Y CA -0.245 57.835 58.100 -0.033 0.000 1.396 99 Y CB -1.752 36.692 38.460 -0.027 0.000 2.043 99 Y HN -0.067 7.655 8.280 -0.554 0.225 0.259 100 R N 1.846 122.413 120.500 0.112 0.000 2.073 100 R HA -0.153 4.206 4.340 0.032 0.000 0.229 100 R C -0.251 176.081 176.300 0.053 0.000 1.120 100 R CA 1.723 57.853 56.100 0.049 0.000 0.967 100 R CB 0.442 30.753 30.300 0.018 0.000 0.862 100 R HN 0.425 8.766 8.270 0.118 0.000 0.436 101 S N -4.670 111.064 115.700 0.057 0.000 2.565 101 S HA 0.026 4.513 4.470 0.029 0.000 0.207 101 S C -1.341 173.254 174.600 -0.010 0.000 0.769 101 S CA 0.124 58.338 58.200 0.023 0.000 0.945 101 S CB -0.091 63.114 63.200 0.008 0.000 1.653 101 S HN -0.467 7.887 8.310 0.074 0.000 0.509 102 I N 0.078 120.631 120.570 -0.029 0.000 4.838 102 I HA -0.735 3.303 4.170 -0.220 0.000 0.042 102 I C 1.320 177.384 176.117 -0.088 0.000 0.633 102 I CA 2.241 63.467 61.300 -0.124 0.000 0.444 102 I CB -1.974 35.944 38.000 -0.135 0.000 0.464 102 I HN -0.013 8.214 8.210 0.028 0.000 0.153 103 K N 1.567 121.927 120.400 -0.067 0.000 2.189 103 K HA -0.427 3.850 4.320 -0.072 0.000 0.207 103 K C 1.707 178.278 176.600 -0.047 0.000 1.046 103 K CA 2.907 59.159 56.287 -0.058 0.000 0.928 103 K CB -0.408 32.069 32.500 -0.039 0.000 0.720 103 K HN 0.159 8.363 8.250 -0.060 0.010 0.458 104 A N -1.900 120.902 122.820 -0.030 0.000 1.902 104 A HA -0.216 4.093 4.320 -0.019 0.000 0.217 104 A C 2.054 179.624 177.584 -0.023 0.000 1.181 104 A CA 2.850 54.877 52.037 -0.018 0.000 0.623 104 A CB -0.860 18.140 19.000 -0.001 0.000 0.818 104 A HN -0.561 7.429 8.150 -0.025 0.145 0.443 105 L N -1.035 120.176 121.223 -0.020 0.000 2.027 105 L HA -0.221 4.118 4.340 -0.001 0.000 0.206 105 L C 1.886 178.715 176.870 -0.068 0.000 1.074 105 L CA 2.797 57.626 54.840 -0.019 0.000 0.745 105 L CB -0.264 41.796 42.059 0.002 0.000 0.898 105 L HN -0.204 7.917 8.230 -0.019 0.098 0.433 106 V N -0.822 119.030 119.914 -0.103 0.000 2.343 106 V HA -0.574 3.433 4.120 -0.188 0.000 0.247 106 V C 1.913 177.924 176.094 -0.139 0.000 1.051 106 V CA 4.024 66.232 62.300 -0.154 0.000 1.036 106 V CB -1.267 30.458 31.823 -0.163 0.000 0.654 106 V HN -0.077 8.053 8.190 -0.101 0.000 0.451 107 A N -0.007 122.760 122.820 -0.088 0.000 1.908 107 A HA -0.315 3.967 4.320 -0.064 0.000 0.218 107 A C 1.951 179.504 177.584 -0.051 0.000 1.181 107 A CA 3.134 55.135 52.037 -0.060 0.000 0.627 107 A CB -0.704 18.275 19.000 -0.034 0.000 0.818 107 A HN 0.635 8.620 8.150 -0.075 0.120 0.445 108 R N -1.555 118.918 120.500 -0.045 0.000 2.115 108 R HA -0.205 4.129 4.340 -0.011 0.000 0.230 108 R C 2.598 178.873 176.300 -0.042 0.000 1.111 108 R CA 2.259 58.343 56.100 -0.027 0.000 0.976 108 R CB -0.344 29.946 30.300 -0.017 0.000 0.870 108 R HN -0.587 7.562 8.270 -0.047 0.093 0.445 109 I N -0.979 119.538 120.570 -0.090 0.000 2.617 109 I HA -0.391 3.729 4.170 -0.083 0.000 0.256 109 I C 1.662 177.685 176.117 -0.156 0.000 1.167 109 I CA 3.462 64.684 61.300 -0.130 0.000 1.469 109 I CB -0.234 37.645 38.000 -0.202 0.000 1.098 109 I HN -0.276 7.752 8.210 -0.102 0.121 0.436 110 E N 1.452 121.554 120.200 -0.164 0.000 2.021 110 E HA -0.266 3.996 4.350 -0.147 0.000 0.189 110 E C 2.211 178.825 176.600 0.023 0.000 0.980 110 E CA 2.671 59.008 56.400 -0.105 0.000 0.803 110 E CB 0.301 29.942 29.700 -0.098 0.000 0.766 110 E HN 0.180 8.228 8.360 -0.154 0.219 0.449 111 A N -0.676 122.155 122.820 0.020 0.000 1.903 111 A HA -0.272 4.092 4.320 0.073 0.000 0.219 111 A C 2.024 179.659 177.584 0.084 0.000 1.191 111 A CA 2.905 54.976 52.037 0.056 0.000 0.638 111 A CB -0.652 18.371 19.000 0.038 0.000 0.823 111 A HN -0.007 8.138 8.150 -0.009 0.000 0.451 112 R N -2.607 117.932 120.500 0.065 0.000 2.120 112 R HA -0.209 4.198 4.340 0.111 0.000 0.234 112 R C 0.072 176.460 176.300 0.146 0.000 1.123 112 R CA 2.006 58.162 56.100 0.093 0.000 0.975 112 R CB 0.449 30.781 30.300 0.053 0.000 0.866 112 R HN -0.648 7.639 8.270 0.031 0.001 0.446 113 L N -2.162 119.137 121.223 0.127 0.000 2.529 113 L HA 0.249 4.780 4.340 0.318 0.000 0.246 113 L C -0.774 176.265 176.870 0.281 0.000 1.394 113 L CA -1.239 53.722 54.840 0.202 0.000 0.906 113 L CB -0.124 41.970 42.059 0.058 0.000 1.170 113 L HN -0.740 7.411 8.230 0.076 0.124 0.501 114 R N 2.167 122.841 120.500 0.290 0.000 2.023 114 R HA -0.165 4.359 4.340 0.307 0.000 0.217 114 R C 0.756 177.269 176.300 0.355 0.000 1.255 114 R CA 2.794 59.075 56.100 0.301 0.000 0.981 114 R CB 0.010 30.454 30.300 0.240 0.000 0.853 114 R HN 0.012 8.453 8.270 0.285 0.000 0.463 115 F N -1.298 118.766 119.950 0.191 0.000 2.220 115 F HA -0.134 4.470 4.527 0.128 0.000 0.290 115 F C -0.315 175.637 175.800 0.253 0.000 1.080 115 F CA -0.015 58.080 58.000 0.158 0.000 1.318 115 F CB 0.504 39.559 39.000 0.090 0.000 1.063 115 F HN -0.357 8.206 8.300 0.438 0.000 0.498 116 W N -0.645 120.725 121.300 0.117 0.000 3.202 116 W HA -0.256 4.447 4.660 0.071 0.000 0.441 116 W C -1.968 174.491 176.519 -0.100 0.000 1.837 116 W CA -0.037 57.316 57.345 0.013 0.000 0.483 116 W CB -0.130 29.320 29.460 -0.017 0.000 2.862 116 W HN -0.332 8.126 8.180 0.464 0.000 0.464 117 G N 4.938 113.543 108.800 -0.326 0.000 1.843 117 G HA2 0.206 3.957 3.960 -0.350 0.000 0.278 117 G HA3 0.206 4.053 3.960 -0.188 0.000 0.278 117 G C -1.840 172.986 174.900 -0.123 0.000 1.708 117 G CA -0.448 44.502 45.100 -0.249 0.000 0.918 117 G HN -0.035 8.062 8.290 -0.323 0.000 0.661 118 S N 0.763 116.347 115.700 -0.194 0.000 2.588 118 S HA 0.486 4.926 4.470 -0.050 0.000 0.269 118 S C -2.021 172.515 174.600 -0.106 0.000 1.157 118 S CA -0.695 57.434 58.200 -0.118 0.000 0.824 118 S CB 3.378 66.488 63.200 -0.151 0.000 1.126 118 S HN 0.303 8.452 8.310 -0.267 0.000 0.464 119 N N -0.057 118.602 118.700 -0.069 0.000 2.537 119 N HA 0.107 4.808 4.740 -0.064 0.000 0.281 119 N C -0.861 174.623 175.510 -0.044 0.000 1.097 119 N CA -0.029 52.988 53.050 -0.055 0.000 0.964 119 N CB 1.383 39.847 38.487 -0.038 0.000 1.588 119 N HN 0.035 8.381 8.380 -0.056 0.000 0.511 120 V N -0.122 119.764 119.914 -0.046 0.000 2.719 120 V HA -0.026 4.073 4.120 -0.035 0.000 0.252 120 V C 0.224 176.299 176.094 -0.032 0.000 1.065 120 V CA 1.874 64.151 62.300 -0.039 0.000 1.086 120 V CB 0.405 32.202 31.823 -0.044 0.000 0.700 120 V HN 0.450 8.610 8.190 -0.051 0.000 0.467 121 I N -0.614 119.936 120.570 -0.033 0.000 2.530 121 I HA 0.153 4.313 4.170 -0.018 0.000 0.297 121 I C -2.214 173.894 176.117 -0.014 0.000 1.011 121 I CA -0.809 60.476 61.300 -0.024 0.000 1.107 121 I CB 2.582 40.560 38.000 -0.036 0.000 1.285 121 I HN -0.737 7.451 8.210 -0.037 0.000 0.436 122 E N 5.008 125.205 120.200 -0.004 0.000 2.352 122 E HA 0.386 4.737 4.350 0.001 0.000 0.280 122 E C -1.997 174.608 176.600 0.007 0.000 0.930 122 E CA -1.170 55.230 56.400 -0.000 0.000 0.765 122 E CB 3.534 33.231 29.700 -0.005 0.000 1.219 122 E HN 0.135 8.494 8.360 -0.001 0.000 0.434 123 I N 3.061 123.638 120.570 0.013 0.000 2.702 123 I HA 0.243 4.414 4.170 0.002 0.000 0.287 123 I C -0.990 175.138 176.117 0.017 0.000 1.342 123 I CA -0.324 60.986 61.300 0.017 0.000 1.063 123 I CB 2.443 40.471 38.000 0.046 0.000 1.331 123 I HN 0.167 8.385 8.210 0.013 0.000 0.427 124 G N 8.640 117.442 108.800 0.004 0.000 2.583 124 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.292 124 G HA3 -0.324 3.646 3.960 0.016 0.000 0.292 124 G C -0.956 173.950 174.900 0.010 0.000 1.203 124 G CA 0.844 45.949 45.100 0.007 0.000 0.987 124 G HN 0.323 8.607 8.290 -0.009 0.000 0.554 125 D N 2.894 123.305 120.400 0.018 0.000 2.349 125 D HA 0.121 4.766 4.640 0.009 0.000 0.214 125 D C -0.534 175.780 176.300 0.023 0.000 1.063 125 D CA 0.333 54.342 54.000 0.016 0.000 0.847 125 D CB 0.143 40.954 40.800 0.018 0.000 0.933 125 D HN 0.111 8.495 8.370 0.023 0.000 0.513 126 L N -0.796 120.447 121.223 0.032 0.000 2.334 126 L HA 0.189 4.562 4.340 0.056 0.000 0.277 126 L C -0.986 175.900 176.870 0.027 0.000 1.075 126 L CA -0.381 54.486 54.840 0.045 0.000 0.804 126 L CB 0.461 42.555 42.059 0.059 0.000 1.174 126 L HN -0.495 7.683 8.230 0.031 0.070 0.438 127 T N -0.363 114.206 114.554 0.024 0.000 2.893 127 T HA 0.453 4.806 4.350 0.004 0.000 0.293 127 T C -1.426 173.280 174.700 0.010 0.000 1.027 127 T CA -1.174 60.930 62.100 0.006 0.000 0.988 127 T CB 2.546 71.408 68.868 -0.010 0.000 1.043 127 T HN 0.132 8.393 8.240 0.036 0.000 0.461 128 I N 3.277 123.845 120.570 -0.002 0.000 2.534 128 I HA 0.176 4.353 4.170 0.010 0.000 0.288 128 I C -2.408 173.696 176.117 -0.022 0.000 1.077 128 I CA -0.467 60.830 61.300 -0.005 0.000 1.051 128 I CB 3.702 41.694 38.000 -0.014 0.000 1.234 128 I HN 0.054 8.259 8.210 -0.009 0.000 0.425 129 S N 7.081 122.771 115.700 -0.018 0.000 2.622 129 S HA 0.590 5.034 4.470 -0.043 0.000 0.283 129 S C -1.833 172.757 174.600 -0.016 0.000 1.197 129 S CA -2.839 55.342 58.200 -0.032 0.000 1.146 129 S CB 0.239 63.410 63.200 -0.048 0.000 1.007 129 S HN -0.037 8.272 8.310 -0.002 0.000 0.478 130 P HA 0.018 4.445 4.420 0.011 0.000 0.221 130 P C 0.767 178.067 177.300 0.002 0.000 1.155 130 P CA 1.909 65.000 63.100 -0.015 0.000 0.812 130 P CB 0.261 31.925 31.700 -0.061 0.000 0.801 131 D N -0.289 120.100 120.400 -0.018 0.000 2.104 131 D HA -0.301 4.338 4.640 -0.001 0.000 0.194 131 D C 0.225 176.530 176.300 0.009 0.000 0.994 131 D CA 2.830 56.824 54.000 -0.011 0.000 0.830 131 D CB -0.770 40.008 40.800 -0.036 0.000 0.959 131 D HN 0.300 8.649 8.370 -0.034 0.000 0.452 132 E N -2.517 117.679 120.200 -0.007 0.000 2.489 132 E HA -0.034 4.350 4.350 0.057 0.000 0.193 132 E C -1.360 175.287 176.600 0.079 0.000 1.057 132 E CA -0.488 55.930 56.400 0.029 0.000 0.866 132 E CB -0.735 28.944 29.700 -0.034 0.000 0.916 132 E HN -0.032 8.308 8.360 -0.033 0.000 0.500 133 E N -1.248 118.999 120.200 0.079 0.000 2.393 133 E HA -0.435 4.046 4.350 0.157 -0.036 0.169 133 E C -2.233 174.435 176.600 0.114 0.000 1.591 133 E CA 1.003 57.481 56.400 0.131 0.000 0.661 133 E CB -1.240 28.548 29.700 0.147 0.000 1.097 133 E HN -0.257 7.971 8.360 0.055 0.166 0.356 134 K N 0.785 121.241 120.400 0.093 0.000 2.572 134 K HA 0.363 4.738 4.320 0.091 0.000 0.263 134 K C -3.292 173.350 176.600 0.070 0.000 0.932 134 K CA -0.634 55.701 56.287 0.079 0.000 0.838 134 K CB 4.095 36.632 32.500 0.061 0.000 1.366 134 K HN -0.199 8.097 8.250 0.077 0.000 0.425 135 I N 3.259 123.882 120.570 0.087 0.000 2.474 135 I HA 0.291 4.504 4.170 0.072 0.000 0.294 135 I C -3.040 173.135 176.117 0.097 0.000 1.005 135 I CA -1.538 59.822 61.300 0.101 0.000 1.113 135 I CB 3.556 41.642 38.000 0.144 0.000 1.289 135 I HN -0.161 8.106 8.210 0.095 0.000 0.436 136 I N 6.919 127.532 120.570 0.070 0.000 2.466 136 I HA 0.826 5.108 4.170 -0.152 -0.204 0.289 136 I C -1.440 174.696 176.117 0.032 0.000 1.026 136 I CA -1.835 59.443 61.300 -0.037 0.000 1.078 136 I CB 2.047 40.011 38.000 -0.060 0.000 1.249 136 I HN 0.007 8.260 8.210 0.072 0.000 0.429 137 Y N 3.089 123.387 120.300 -0.003 0.000 2.457 137 Y HA 0.501 5.050 4.550 -0.001 0.000 0.343 137 Y C -0.367 175.531 175.900 -0.003 0.000 0.994 137 Y CA -2.340 55.759 58.100 -0.002 0.000 1.031 137 Y CB 2.632 41.093 38.460 0.001 0.000 1.246 137 Y HN 0.336 8.137 8.280 -0.798 0.000 0.449 138 K N 3.703 124.165 120.400 0.104 0.000 3.069 138 K HA -0.448 3.902 4.320 0.050 0.000 0.267 138 K C 0.107 176.672 176.600 -0.058 0.000 1.082 138 K CA 0.496 56.813 56.287 0.050 0.000 0.782 138 K CB -2.887 29.697 32.500 0.141 0.000 1.230 138 K HN 1.099 9.426 8.250 0.129 0.000 0.488 139 G N -5.038 103.701 108.800 -0.102 0.000 2.143 139 G HA2 -0.456 3.444 3.960 -0.100 0.000 0.248 139 G HA3 -0.456 3.454 3.960 -0.083 0.000 0.248 139 G C -0.848 173.933 174.900 -0.200 0.000 0.991 139 G CA 0.164 45.193 45.100 -0.119 0.000 0.689 139 G HN 0.470 8.687 8.290 -0.082 0.024 0.522 140 R N 0.184 120.461 120.500 -0.372 0.000 2.387 140 R HA 0.177 4.341 4.340 -0.294 0.000 0.314 140 R C -1.193 174.807 176.300 -0.499 0.000 0.958 140 R CA -1.427 54.386 56.100 -0.478 0.000 0.846 140 R CB 1.573 31.438 30.300 -0.725 0.000 1.147 140 R HN -0.219 7.613 8.270 -0.445 0.172 0.447 141 E N 4.307 124.341 120.200 -0.277 0.000 2.200 141 E HA 0.128 4.378 4.350 -0.168 0.000 0.283 141 E C -1.002 175.527 176.600 -0.119 0.000 1.015 141 E CA -0.129 56.168 56.400 -0.172 0.000 0.819 141 E CB 1.119 30.758 29.700 -0.102 0.000 1.081 141 E HN 0.291 8.519 8.360 -0.219 0.000 0.397 142 V N 6.258 126.144 119.914 -0.046 0.000 2.841 142 V HA 0.230 4.352 4.120 0.003 0.000 0.310 142 V C -1.675 174.449 176.094 0.051 0.000 1.090 142 V CA -1.259 61.060 62.300 0.032 0.000 0.930 142 V CB 3.820 35.734 31.823 0.152 0.000 1.014 142 V HN 0.264 8.434 8.190 -0.033 0.000 0.425 143 E N 4.896 125.115 120.200 0.032 0.000 2.231 143 E HA 0.145 4.523 4.350 0.047 0.000 0.277 143 E C -0.639 175.975 176.600 0.022 0.000 0.999 143 E CA -0.769 55.649 56.400 0.030 0.000 0.827 143 E CB 1.037 30.742 29.700 0.009 0.000 1.101 143 E HN 0.205 8.575 8.360 0.016 0.000 0.393 144 V N 0.441 120.361 119.914 0.011 0.000 2.888 144 V HA 0.415 4.504 4.120 -0.052 0.000 0.309 144 V C -1.359 174.543 176.094 -0.321 0.000 1.114 144 V CA -1.976 60.299 62.300 -0.041 0.000 0.940 144 V CB 2.236 34.122 31.823 0.105 0.000 1.021 144 V HN 0.303 8.511 8.190 0.030 0.000 0.426 145 K N 1.923 121.983 120.400 -0.566 0.000 2.817 145 K HA 0.257 3.184 4.320 -2.466 -0.086 0.183 145 K C -0.844 175.209 176.600 -0.912 0.000 1.145 145 K CA -0.979 54.591 56.287 -1.195 0.000 1.114 145 K CB -0.031 32.131 32.500 -0.565 0.000 0.767 145 K HN 0.105 8.157 8.250 -0.330 0.000 0.453 146 G N 0.799 109.305 108.800 -0.490 0.000 2.509 146 G HA2 0.108 4.011 3.960 -0.095 0.000 0.269 146 G HA3 0.108 4.078 3.960 0.017 0.000 0.269 146 G C 0.027 175.071 174.900 0.240 0.000 1.416 146 G CA -1.486 43.573 45.100 -0.068 0.000 1.052 146 G HN -0.546 7.518 8.290 -0.376 0.000 0.542 147 K N -2.566 117.967 120.400 0.222 0.000 2.137 147 K HA 0.047 4.513 4.320 0.244 0.000 0.202 147 K C -0.813 175.893 176.600 0.176 0.000 1.052 147 K CA 2.543 58.970 56.287 0.233 0.000 0.961 147 K CB -0.729 31.906 32.500 0.226 0.000 0.741 147 K HN 0.103 8.442 8.250 0.150 0.000 0.452 148 P HA 0.202 4.628 4.420 0.010 0.000 0.256 148 P C -0.815 176.536 177.300 0.085 0.000 1.384 148 P CA -0.241 62.910 63.100 0.084 0.000 0.879 148 P CB -0.911 30.845 31.700 0.094 0.000 1.403 149 F N -1.185 118.731 119.950 -0.056 0.000 2.222 149 F HA 0.116 4.619 4.527 -0.040 0.000 0.285 149 F C 0.206 175.961 175.800 -0.075 0.000 1.068 149 F CA 1.303 59.273 58.000 -0.051 0.000 1.265 149 F CB -0.167 38.814 39.000 -0.031 0.000 1.087 149 F HN -0.933 7.577 8.300 0.511 0.097 0.511 150 E N 1.409 120.370 120.200 -2.065 0.000 2.171 150 E HA -0.393 3.174 4.350 -1.304 0.000 0.197 150 E C 2.005 178.222 176.600 -0.638 0.000 0.997 150 E CA 2.486 58.014 56.400 -1.452 0.000 0.810 150 E CB -0.997 27.910 29.700 -1.322 0.000 0.738 150 E HN 0.011 6.550 8.360 -3.035 0.000 0.467 151 V N 0.039 119.654 119.914 -0.499 0.000 2.343 151 V HA -0.389 3.549 4.120 -0.303 0.000 0.247 151 V C 0.985 176.952 176.094 -0.211 0.000 1.051 151 V CA 3.714 65.833 62.300 -0.302 0.000 1.036 151 V CB 0.250 31.929 31.823 -0.240 0.000 0.654 151 V HN -0.312 7.545 8.190 -0.526 0.018 0.451 152 L N -1.219 119.885 121.223 -0.198 0.000 2.017 152 L HA -0.313 3.937 4.340 -0.150 0.000 0.208 152 L C 1.857 178.616 176.870 -0.184 0.000 1.073 152 L CA 3.200 57.949 54.840 -0.152 0.000 0.745 152 L CB -1.138 40.872 42.059 -0.081 0.000 0.894 152 L HN -0.356 7.657 8.230 -0.210 0.091 0.432 153 T N -2.586 111.850 114.554 -0.197 0.000 2.915 153 T HA -0.407 3.850 4.350 -0.155 0.000 0.269 153 T C 1.987 176.536 174.700 -0.251 0.000 1.071 153 T CA 4.690 66.675 62.100 -0.191 0.000 1.132 153 T CB -0.391 68.372 68.868 -0.176 0.000 0.878 153 T HN -0.265 7.835 8.240 -0.232 0.000 0.479 154 H N 4.411 123.260 119.070 -0.368 0.000 2.293 154 H HA -0.273 4.002 4.556 -0.467 0.000 0.300 154 H C 1.877 176.916 175.328 -0.482 0.000 1.082 154 H CA 4.681 60.476 56.048 -0.422 0.000 1.308 154 H CB 0.241 29.799 29.762 -0.339 0.000 1.375 154 H HN -0.044 7.899 8.280 -0.185 0.226 0.495 155 L N -4.707 116.217 121.223 -0.498 0.000 2.275 155 L HA -0.199 3.560 4.340 -0.969 0.000 0.215 155 L C 1.183 177.715 176.870 -0.563 0.000 1.119 155 L CA 2.395 56.690 54.840 -0.910 0.000 0.790 155 L CB -1.226 39.899 42.059 -1.557 0.000 0.919 155 L HN -0.521 7.500 8.230 -0.349 0.000 0.443 156 A N -0.774 121.820 122.820 -0.378 0.000 1.898 156 A HA -0.331 3.883 4.320 -0.178 0.000 0.216 156 A C 2.369 179.830 177.584 -0.205 0.000 1.181 156 A CA 2.971 54.873 52.037 -0.226 0.000 0.620 156 A CB -0.668 18.233 19.000 -0.164 0.000 0.819 156 A HN -0.385 7.403 8.150 -0.360 0.146 0.442 157 R N -2.688 117.632 120.500 -0.298 0.000 2.062 157 R HA -0.207 4.046 4.340 -0.146 0.000 0.226 157 R C 2.414 178.623 176.300 -0.152 0.000 1.125 157 R CA 2.593 58.542 56.100 -0.252 0.000 0.966 157 R CB 0.239 30.308 30.300 -0.385 0.000 0.861 157 R HN -0.453 7.582 8.270 -0.392 0.000 0.433 158 H N -3.185 115.722 119.070 -0.272 0.000 2.574 158 H HA 0.032 4.514 4.556 -0.124 0.000 0.277 158 H C -0.849 174.437 175.328 -0.070 0.000 1.058 158 H CA -0.399 55.540 56.048 -0.182 0.000 1.171 158 H CB -1.408 28.206 29.762 -0.247 0.000 1.304 158 H HN -0.483 7.419 8.280 -0.630 0.000 0.620 159 R N -2.120 118.391 120.500 0.019 0.000 2.817 159 R HA -0.218 4.209 4.340 0.092 -0.033 0.264 159 R C 0.085 176.448 176.300 0.106 0.000 1.009 159 R CA 0.979 57.117 56.100 0.064 0.000 1.133 159 R CB 0.467 30.791 30.300 0.040 0.000 1.013 159 R HN -0.976 7.025 8.270 -0.050 0.239 0.453 160 D N -3.889 116.560 120.400 0.081 0.000 2.699 160 D HA -0.426 4.241 4.640 -0.087 -0.080 0.239 160 D C -1.531 174.800 176.300 0.051 0.000 1.136 160 D CA 1.575 55.585 54.000 0.017 0.000 0.668 160 D CB -2.301 38.542 40.800 0.072 0.000 1.060 160 D HN 0.299 8.635 8.370 0.080 0.082 0.429 161 Q N -2.866 116.991 119.800 0.095 0.000 2.472 161 Q HA 0.317 4.672 4.340 0.026 0.000 0.281 161 Q C -1.932 174.108 176.000 0.067 0.000 0.997 161 Q CA -1.405 54.440 55.803 0.070 0.000 0.828 161 Q CB 3.969 32.748 28.738 0.068 0.000 1.443 161 Q HN -0.544 7.820 8.270 0.157 0.000 0.390 162 I N 2.709 123.283 120.570 0.005 0.000 2.428 162 I HA -0.138 3.977 4.170 -0.092 0.000 0.289 162 I C -0.618 175.499 176.117 -0.001 0.000 1.019 162 I CA -0.060 61.217 61.300 -0.038 0.000 1.351 162 I CB 0.516 38.485 38.000 -0.051 0.000 1.412 162 I HN 0.212 8.419 8.210 -0.005 0.000 0.513 163 V N 6.880 126.784 119.914 -0.018 0.000 2.686 163 V HA 0.250 4.417 4.120 0.078 0.000 0.306 163 V C -1.584 174.541 176.094 0.051 0.000 1.065 163 V CA -1.270 61.081 62.300 0.085 0.000 0.894 163 V CB 4.290 36.296 31.823 0.304 0.000 1.004 163 V HN 0.099 8.216 8.190 -0.121 0.000 0.424 164 S N 4.232 119.966 115.700 0.056 0.000 2.614 164 S HA 0.006 4.451 4.470 -0.040 0.000 0.265 164 S C 1.114 175.781 174.600 0.112 0.000 1.303 164 S CA -0.357 57.860 58.200 0.028 0.000 1.000 164 S CB 1.080 64.289 63.200 0.015 0.000 0.935 164 S HN 0.381 8.729 8.310 0.063 0.000 0.551 165 K N 3.097 123.548 120.400 0.084 0.000 2.026 165 K HA -0.309 4.253 4.320 0.404 0.000 0.208 165 K C 1.964 178.669 176.600 0.175 0.000 1.048 165 K CA 3.796 60.212 56.287 0.215 0.000 0.929 165 K CB -0.213 32.379 32.500 0.152 0.000 0.713 165 K HN 0.672 8.913 8.250 -0.014 0.000 0.439 166 E N -0.688 119.577 120.200 0.110 0.000 2.118 166 E HA -0.319 4.095 4.350 0.106 0.000 0.195 166 E C 2.055 178.723 176.600 0.114 0.000 0.992 166 E CA 3.294 59.753 56.400 0.099 0.000 0.804 166 E CB -0.726 29.012 29.700 0.063 0.000 0.741 166 E HN 0.162 8.567 8.360 0.075 0.000 0.458 167 Q N -2.985 116.884 119.800 0.115 0.000 2.077 167 Q HA -0.254 4.416 4.340 0.096 -0.272 0.206 167 Q C 2.811 178.886 176.000 0.126 0.000 0.989 167 Q CA 3.301 59.176 55.803 0.120 0.000 0.853 167 Q CB -0.846 27.975 28.738 0.139 0.000 0.907 167 Q HN 0.412 8.735 8.270 0.107 0.012 0.418 168 L N -1.701 119.621 121.223 0.165 0.000 2.046 168 L HA -0.361 4.005 4.340 0.043 0.000 0.208 168 L C 2.502 179.454 176.870 0.135 0.000 1.077 168 L CA 2.682 57.597 54.840 0.125 0.000 0.747 168 L CB -0.737 41.435 42.059 0.189 0.000 0.896 168 L HN -0.726 7.624 8.230 0.200 0.000 0.432 169 L N -0.584 120.770 121.223 0.217 0.000 1.990 169 L HA -0.480 4.196 4.340 0.559 0.000 0.213 169 L C 1.433 178.486 176.870 0.306 0.000 1.072 169 L CA 3.617 58.656 54.840 0.332 0.000 0.755 169 L CB -0.030 42.150 42.059 0.201 0.000 0.889 169 L HN -0.615 7.661 8.230 0.195 0.071 0.432 170 D N -3.930 116.568 120.400 0.164 0.000 2.347 170 D HA -0.089 4.856 4.640 0.161 -0.208 0.213 170 D C 1.039 177.358 176.300 0.031 0.000 0.985 170 D CA 1.585 55.656 54.000 0.117 0.000 0.879 170 D CB -0.477 40.373 40.800 0.083 0.000 0.919 170 D HN -0.237 8.304 8.370 0.137 -0.089 0.526 171 A N -1.411 121.385 122.820 -0.041 0.000 1.854 171 A HA -0.229 4.008 4.320 -0.138 0.000 0.214 171 A C 1.629 179.013 177.584 -0.333 0.000 1.192 171 A CA 2.560 54.466 52.037 -0.217 0.000 0.611 171 A CB 0.111 18.858 19.000 -0.422 0.000 0.832 171 A HN -0.332 7.644 8.150 0.006 0.178 0.442 172 I N -5.162 115.138 120.570 -0.450 0.000 2.585 172 I HA -0.118 3.811 4.170 -0.585 -0.110 0.254 172 I C 0.468 176.197 176.117 -0.647 0.000 1.129 172 I CA 1.854 62.721 61.300 -0.721 0.000 1.455 172 I CB 1.070 38.329 38.000 -1.235 0.000 1.111 172 I HN -0.753 7.231 8.210 -0.376 0.000 0.433 173 W N -0.684 120.584 121.300 -0.053 0.000 2.024 173 W HA 0.231 4.880 4.660 -0.018 0.000 0.318 173 W C -0.543 175.965 176.519 -0.019 0.000 0.817 173 W CA -1.135 56.195 57.345 -0.025 0.000 1.745 173 W CB -1.934 27.517 29.460 -0.015 0.000 1.940 173 W HN -0.440 7.718 8.180 -0.037 0.000 0.346 174 E N 2.299 122.560 120.200 0.103 0.000 2.140 174 E HA -0.054 4.392 4.350 0.085 -0.045 0.191 174 E C -0.308 176.341 176.600 0.081 0.000 0.973 174 E CA 0.864 57.308 56.400 0.075 0.000 0.829 174 E CB 0.598 30.314 29.700 0.026 0.000 0.781 174 E HN -0.168 8.211 8.360 0.031 0.000 0.466 175 E N 0.101 120.352 120.200 0.085 0.000 2.383 175 E HA 0.092 4.475 4.350 0.055 0.000 0.264 175 E C -1.760 174.890 176.600 0.083 0.000 1.050 175 E CA -1.583 54.861 56.400 0.073 0.000 0.896 175 E CB -0.197 29.542 29.700 0.066 0.000 0.982 175 E HN -0.018 8.394 8.360 0.086 0.000 0.424 176 P HA -0.114 4.332 4.420 0.043 0.000 0.251 176 P C -1.411 175.918 177.300 0.048 0.000 1.154 176 P CA 0.982 64.109 63.100 0.046 0.000 0.805 176 P CB -0.672 31.047 31.700 0.032 0.000 0.759 177 E N 3.391 123.616 120.200 0.041 0.000 2.430 177 E HA 0.118 4.477 4.350 0.015 0.000 0.279 177 E C -0.698 175.876 176.600 -0.043 0.000 1.003 177 E CA -1.317 55.093 56.400 0.017 0.000 0.801 177 E CB 2.900 32.639 29.700 0.065 0.000 1.313 177 E HN -0.283 8.101 8.360 0.039 0.000 0.459 178 M N 3.796 123.351 119.600 -0.076 0.000 3.452 178 M HA -0.204 4.229 4.480 -0.078 0.000 0.210 178 M C -0.142 176.040 176.300 -0.198 0.000 1.646 178 M CA 1.556 56.791 55.300 -0.109 0.000 1.720 178 M CB -1.307 31.234 32.600 -0.098 0.000 1.239 178 M HN 0.488 8.743 8.290 -0.058 0.000 0.530 179 V N -1.144 118.661 119.914 -0.181 0.000 2.500 179 V HA 0.051 3.886 4.120 -0.474 0.000 0.243 179 V C 0.185 176.173 176.094 -0.178 0.000 1.039 179 V CA 0.951 63.095 62.300 -0.260 0.000 1.053 179 V CB 0.264 32.009 31.823 -0.130 0.000 0.695 179 V HN 0.514 8.596 8.190 -0.108 0.044 0.463 180 T N 1.568 116.061 114.554 -0.101 0.000 2.039 180 T HA -0.286 4.035 4.350 -0.048 0.000 0.569 180 T C -2.302 172.363 174.700 -0.058 0.000 0.886 180 T CA -0.048 62.010 62.100 -0.070 0.000 3.026 180 T CB -0.679 68.142 68.868 -0.079 0.000 1.790 180 T HN 0.054 8.245 8.240 -0.081 0.000 0.418 181 P HA -0.241 4.181 4.420 0.003 0.000 0.221 181 P C -1.632 175.665 177.300 -0.006 0.000 1.287 181 P CA 1.131 64.227 63.100 -0.006 0.000 1.317 181 P CB -1.047 30.657 31.700 0.007 0.000 1.721 182 N N -1.040 117.650 118.700 -0.016 0.000 2.035 182 N HA -0.014 4.731 4.740 0.008 0.000 0.290 182 N C 0.660 176.160 175.510 -0.016 0.000 1.221 182 N CA 1.165 54.210 53.050 -0.009 0.000 0.736 182 N CB 1.491 39.968 38.487 -0.017 0.000 1.648 182 N HN 0.290 8.632 8.380 -0.033 0.018 0.648 183 V N -1.632 118.252 119.914 -0.050 0.000 3.141 183 V HA -0.241 3.848 4.120 -0.051 0.000 0.265 183 V C 0.838 176.917 176.094 -0.024 0.000 1.126 183 V CA 3.290 65.549 62.300 -0.069 0.000 1.141 183 V CB -0.217 31.506 31.823 -0.166 0.000 0.743 183 V HN -0.533 7.615 8.190 -0.070 0.000 0.492 184 I N 0.108 120.690 120.570 0.020 0.000 2.185 184 I HA -0.561 3.678 4.170 0.115 0.000 0.246 184 I C 1.622 177.789 176.117 0.083 0.000 1.088 184 I CA 3.900 65.254 61.300 0.090 0.000 1.347 184 I CB -0.947 37.139 38.000 0.143 0.000 1.041 184 I HN -0.181 7.988 8.210 0.012 0.048 0.415 185 E N -1.653 118.593 120.200 0.076 0.000 2.171 185 E HA -0.275 4.140 4.350 0.109 0.000 0.197 185 E C 2.578 179.204 176.600 0.043 0.000 0.997 185 E CA 2.435 58.879 56.400 0.073 0.000 0.810 185 E CB -0.907 28.828 29.700 0.057 0.000 0.738 185 E HN -0.308 8.086 8.360 0.065 0.004 0.467 186 V N -0.110 119.820 119.914 0.027 0.000 2.346 186 V HA -0.291 3.840 4.120 0.019 0.000 0.244 186 V C 1.838 177.952 176.094 0.034 0.000 1.037 186 V CA 3.115 65.427 62.300 0.019 0.000 1.029 186 V CB -0.990 30.833 31.823 0.000 0.000 0.663 186 V HN 0.070 8.132 8.190 0.021 0.140 0.454 187 A N 0.738 123.591 122.820 0.056 0.000 1.902 187 A HA -0.289 4.096 4.320 0.110 0.000 0.217 187 A C 2.141 179.755 177.584 0.051 0.000 1.181 187 A CA 3.348 55.448 52.037 0.105 0.000 0.623 187 A CB -0.702 18.437 19.000 0.233 0.000 0.818 187 A HN -0.245 7.933 8.150 0.046 0.000 0.443 188 I N -1.704 118.871 120.570 0.008 0.000 2.252 188 I HA -0.475 3.630 4.170 -0.108 0.000 0.245 188 I C 1.033 177.113 176.117 -0.062 0.000 1.102 188 I CA 2.265 63.507 61.300 -0.097 0.000 1.385 188 I CB -0.021 37.826 38.000 -0.254 0.000 1.064 188 I HN 0.529 8.648 8.210 0.030 0.109 0.414 189 N N -0.702 117.987 118.700 -0.017 0.000 2.120 189 N HA -0.359 4.377 4.740 -0.006 0.000 0.188 189 N C 2.210 177.721 175.510 0.002 0.000 1.024 189 N CA 3.398 56.447 53.050 -0.001 0.000 0.852 189 N CB -0.095 38.401 38.487 0.015 0.000 1.003 189 N HN -0.546 7.834 8.380 0.000 0.000 0.424 190 Q N -1.033 118.774 119.800 0.011 0.000 2.079 190 Q HA -0.274 4.074 4.340 0.013 0.000 0.200 190 Q C 2.686 178.691 176.000 0.009 0.000 0.974 190 Q CA 2.827 58.640 55.803 0.016 0.000 0.840 190 Q CB -0.083 28.675 28.738 0.033 0.000 0.898 190 Q HN -0.059 8.222 8.270 0.017 0.000 0.430 191 I N 0.425 120.998 120.570 0.004 0.000 2.252 191 I HA -0.553 3.617 4.170 -0.000 0.000 0.245 191 I C 1.843 177.951 176.117 -0.014 0.000 1.102 191 I CA 4.503 65.799 61.300 -0.006 0.000 1.385 191 I CB -0.293 37.697 38.000 -0.016 0.000 1.064 191 I HN 0.243 8.382 8.210 0.005 0.074 0.414 192 R N -1.409 119.079 120.500 -0.019 0.000 2.105 192 R HA -0.422 3.914 4.340 -0.007 0.000 0.239 192 R C 2.894 179.189 176.300 -0.007 0.000 1.135 192 R CA 4.048 60.141 56.100 -0.012 0.000 0.967 192 R CB -0.390 29.903 30.300 -0.012 0.000 0.861 192 R HN 0.029 8.282 8.270 -0.028 0.000 0.442 193 Q N -1.650 118.147 119.800 -0.006 0.000 2.245 193 Q HA -0.158 4.179 4.340 -0.006 0.000 0.201 193 Q C 2.564 178.556 176.000 -0.013 0.000 0.955 193 Q CA 2.869 58.669 55.803 -0.006 0.000 0.870 193 Q CB -0.006 28.732 28.738 -0.001 0.000 0.945 193 Q HN -0.264 7.995 8.270 -0.005 0.009 0.461 194 K N -0.751 119.641 120.400 -0.013 0.000 2.356 194 K HA -0.077 4.228 4.320 -0.024 0.000 0.195 194 K C 1.559 178.136 176.600 -0.039 0.000 1.037 194 K CA 2.410 58.684 56.287 -0.021 0.000 1.014 194 K CB 0.219 32.714 32.500 -0.007 0.000 0.815 194 K HN -0.064 8.048 8.250 -0.008 0.132 0.507 195 M N -3.280 116.300 119.600 -0.034 0.000 2.429 195 M HA 0.027 4.470 4.480 -0.061 0.000 0.265 195 M C 0.814 177.084 176.300 -0.050 0.000 1.120 195 M CA 2.031 57.305 55.300 -0.045 0.000 1.173 195 M CB 0.487 33.071 32.600 -0.026 0.000 1.343 195 M HN 0.028 8.270 8.290 -0.023 0.034 0.464 196 D N -0.250 120.130 120.400 -0.032 0.000 2.144 196 D HA -0.227 4.578 4.640 -0.023 -0.178 0.200 196 D C 1.707 177.981 176.300 -0.044 0.000 0.978 196 D CA 3.011 56.995 54.000 -0.027 0.000 0.833 196 D CB 0.308 41.101 40.800 -0.011 0.000 0.961 196 D HN -0.510 7.847 8.370 -0.023 0.000 0.470 197 K N -0.851 119.519 120.400 -0.050 0.000 1.987 197 K HA -0.232 4.063 4.320 -0.042 0.000 0.216 197 K C -0.481 176.060 176.600 -0.099 0.000 1.051 197 K CA 3.133 59.385 56.287 -0.059 0.000 0.942 197 K CB -2.105 30.362 32.500 -0.054 0.000 0.722 197 K HN -0.522 7.702 8.250 -0.043 0.000 0.444 198 P HA -0.129 4.107 4.420 -0.307 0.000 0.213 198 P C -0.218 176.934 177.300 -0.245 0.000 1.170 198 P CA 1.152 64.066 63.100 -0.310 0.000 0.889 198 P CB 0.229 31.646 31.700 -0.472 0.000 0.782 199 L N 0.284 121.405 121.223 -0.170 0.000 2.356 199 L HA 0.164 4.474 4.340 -0.050 0.000 0.282 199 L C 1.061 177.911 176.870 -0.034 0.000 1.132 199 L CA -0.670 54.126 54.840 -0.072 0.000 0.923 199 L CB -2.189 39.846 42.059 -0.040 0.000 1.278 199 L HN -0.193 7.939 8.230 -0.164 0.000 0.436 200 G N 2.208 110.996 108.800 -0.019 0.000 2.615 200 G HA2 -0.250 3.833 3.960 -0.012 0.000 0.213 200 G HA3 -0.250 3.711 3.960 0.002 0.000 0.213 200 G C -0.998 173.907 174.900 0.009 0.000 1.135 200 G CA 1.092 46.190 45.100 -0.005 0.000 0.772 200 G HN -0.195 8.085 8.290 -0.017 0.000 0.542 201 I N -1.549 119.030 120.570 0.015 0.000 2.377 201 I HA 0.112 4.298 4.170 0.027 0.000 0.293 201 I C -0.675 175.460 176.117 0.029 0.000 0.987 201 I CA -2.614 58.703 61.300 0.027 0.000 1.185 201 I CB 0.842 38.865 38.000 0.038 0.000 1.341 201 I HN -0.694 7.394 8.210 0.010 0.128 0.455 202 S N 5.300 121.020 115.700 0.033 0.000 2.580 202 S HA 0.107 4.597 4.470 0.033 0.000 0.274 202 S C 0.153 174.785 174.600 0.054 0.000 1.329 202 S CA 0.416 58.639 58.200 0.039 0.000 1.036 202 S CB 1.247 64.468 63.200 0.036 0.000 0.919 202 S HN 0.361 8.691 8.310 0.033 0.000 0.515 203 T N -1.525 113.067 114.554 0.065 0.000 3.130 203 T HA 0.098 4.495 4.350 0.079 0.000 0.288 203 T C -1.582 173.198 174.700 0.133 0.000 0.936 203 T CA -0.223 61.927 62.100 0.084 0.000 0.897 203 T CB 1.072 69.983 68.868 0.071 0.000 1.178 203 T HN 0.156 8.434 8.240 0.064 0.000 0.543 204 V N -2.230 117.768 119.914 0.140 0.000 2.540 204 V HA 0.382 4.704 4.120 0.337 0.000 0.302 204 V C -1.878 174.263 176.094 0.078 0.000 1.035 204 V CA -3.116 59.308 62.300 0.208 0.000 0.873 204 V CB 2.312 34.290 31.823 0.259 0.000 0.992 204 V HN -0.772 7.477 8.190 0.098 0.000 0.428 205 E N 6.141 126.345 120.200 0.007 0.000 2.109 205 E HA 0.343 4.697 4.350 0.006 0.000 0.278 205 E C -1.503 175.089 176.600 -0.013 0.000 0.954 205 E CA -1.785 54.604 56.400 -0.019 0.000 0.779 205 E CB 1.662 31.328 29.700 -0.056 0.000 1.093 205 E HN 0.730 9.072 8.360 -0.031 0.000 0.401 206 T N 3.697 118.278 114.554 0.044 0.000 2.771 206 T HA 0.019 4.494 4.350 0.208 0.000 0.291 206 T C -0.690 174.008 174.700 -0.004 0.000 0.954 206 T CA -0.196 61.970 62.100 0.110 0.000 1.045 206 T CB 0.539 69.513 68.868 0.177 0.000 0.917 206 T HN 0.360 8.624 8.240 0.040 0.000 0.484 207 V N 8.009 127.869 119.914 -0.090 0.000 2.733 207 V HA 0.207 4.284 4.120 -0.072 0.000 0.306 207 V C -0.928 175.061 176.094 -0.174 0.000 1.084 207 V CA -1.202 61.032 62.300 -0.111 0.000 0.905 207 V CB 3.076 34.836 31.823 -0.105 0.000 1.010 207 V HN -0.058 8.040 8.190 -0.154 0.000 0.424 208 R N 2.948 123.371 120.500 -0.129 0.000 2.127 208 R HA -0.307 3.927 4.340 -0.177 0.000 0.238 208 R C 0.250 176.462 176.300 -0.147 0.000 1.134 208 R CA 1.737 57.754 56.100 -0.139 0.000 0.975 208 R CB 0.043 30.292 30.300 -0.085 0.000 0.865 208 R HN 0.197 8.414 8.270 -0.089 0.000 0.447 209 R N -0.196 120.230 120.500 -0.122 0.000 2.570 209 R HA -0.139 4.147 4.340 -0.091 0.000 0.277 209 R C 0.090 176.308 176.300 -0.137 0.000 1.039 209 R CA 0.416 56.452 56.100 -0.107 0.000 1.065 209 R CB 0.272 30.522 30.300 -0.084 0.000 0.964 209 R HN -0.252 7.932 8.270 -0.108 0.021 0.428 210 R N 0.025 120.456 120.500 -0.116 0.000 1.467 210 R HA -0.475 3.810 4.340 -0.090 0.000 0.058 210 R C -0.574 175.619 176.300 -0.178 0.000 0.956 210 R CA 2.615 58.644 56.100 -0.118 0.000 1.821 210 R CB -0.734 29.503 30.300 -0.105 0.000 0.298 210 R HN 0.513 8.727 8.270 -0.093 0.000 0.684 211 G N -5.041 103.601 108.800 -0.262 0.000 3.019 211 G HA2 0.212 3.819 3.960 -0.589 0.000 0.125 211 G HA3 0.212 3.955 3.960 -0.363 0.000 0.125 211 G C -2.300 172.190 174.900 -0.684 0.000 1.193 211 G CA 0.258 45.063 45.100 -0.491 0.000 1.432 211 G HN -0.155 7.975 8.290 -0.233 0.020 0.687 212 Y N 0.110 120.301 120.300 -0.182 0.000 2.377 212 Y HA 0.475 4.873 4.550 -0.253 0.000 0.339 212 Y C -1.637 173.923 175.900 -0.568 0.000 1.011 212 Y CA -0.698 57.203 58.100 -0.332 0.000 1.093 212 Y CB 3.069 41.326 38.460 -0.338 0.000 1.201 212 Y HN -0.430 7.728 8.280 -0.203 0.000 0.455 213 R N 1.676 121.940 120.500 -0.393 0.000 2.460 213 R HA 0.434 4.520 4.340 -0.423 0.000 0.303 213 R C -2.043 173.945 176.300 -0.520 0.000 0.968 213 R CA -1.682 54.165 56.100 -0.421 0.000 0.889 213 R CB 3.480 33.659 30.300 -0.202 0.000 1.123 213 R HN 0.792 8.914 8.270 -0.246 0.000 0.455 214 F N 4.771 124.723 119.950 0.003 0.000 2.436 214 F HA 0.374 4.891 4.527 -0.016 0.000 0.340 214 F C -0.539 175.201 175.800 -0.101 0.000 1.113 214 F CA -1.092 56.893 58.000 -0.024 0.000 1.022 214 F CB 2.425 41.426 39.000 0.002 0.000 1.128 214 F HN -0.088 8.110 8.300 -0.170 0.000 0.466 215 C N 0.516 119.835 119.300 0.032 0.000 3.285 215 C HA 0.544 4.987 4.460 -0.321 -0.176 0.325 215 C C -1.532 173.313 174.990 -0.242 0.000 1.304 215 C CA -1.293 57.560 59.018 -0.275 0.000 1.319 215 C CB 4.801 32.302 27.740 -0.399 0.000 1.640 215 C HN -0.038 8.257 8.230 0.107 0.000 0.477 216 Y N -0.364 119.974 120.300 0.064 0.000 2.550 216 Y HA -0.018 4.560 4.550 0.047 0.000 0.343 216 Y C -1.940 173.986 175.900 0.043 0.000 1.245 216 Y CA -2.019 56.109 58.100 0.047 0.000 1.462 216 Y CB -1.802 36.677 38.460 0.032 0.000 1.340 216 Y HN -0.219 7.402 8.280 -1.414 -0.189 0.604 217 P HA -0.146 4.457 4.420 0.107 -0.118 0.269 217 P C 1.047 178.464 177.300 0.194 0.000 1.185 217 P CA -0.066 63.129 63.100 0.158 0.000 0.769 217 P CB 0.467 32.240 31.700 0.121 0.000 0.809 218 K N 0.207 120.680 120.400 0.121 0.000 2.103 218 K HA -0.082 4.329 4.320 0.151 0.000 0.204 218 K C -0.239 176.422 176.600 0.102 0.000 1.052 218 K CA 4.003 60.358 56.287 0.114 0.000 0.945 218 K CB -1.867 30.673 32.500 0.067 0.000 0.722 218 K HN 0.568 8.871 8.250 0.087 0.000 0.443 219 P HA 0.276 4.724 4.420 0.046 0.000 0.257 219 P C -0.941 176.387 177.300 0.045 0.000 1.325 219 P CA -1.072 62.060 63.100 0.052 0.000 0.850 219 P CB -0.689 31.036 31.700 0.041 0.000 1.324 220 A N -0.255 122.602 122.820 0.062 0.000 1.940 220 A HA -0.199 4.136 4.320 0.026 0.000 0.219 220 A C 0.154 177.729 177.584 -0.014 0.000 1.176 220 A CA 1.384 53.436 52.037 0.025 0.000 0.631 220 A CB -0.070 18.942 19.000 0.019 0.000 0.814 220 A HN -0.460 7.659 8.150 0.102 0.092 0.446 221 C N -2.647 116.645 119.300 -0.014 0.000 2.527 221 C HA 0.035 4.468 4.460 -0.046 0.000 0.396 221 C C 0.743 175.729 174.990 -0.007 0.000 1.289 221 C CA -0.895 58.108 59.018 -0.026 0.000 2.047 221 C CB 2.253 29.979 27.740 -0.024 0.000 2.568 221 C HN -0.384 7.839 8.230 0.012 0.014 0.573 222 E N 1.653 121.847 120.200 -0.011 0.000 2.204 222 E HA -0.259 4.092 4.350 0.000 0.000 0.194 222 E C -0.093 176.507 176.600 0.000 0.000 0.989 222 E CA 1.207 57.604 56.400 -0.004 0.000 0.824 222 E CB 0.045 29.741 29.700 -0.006 0.000 0.756 222 E HN 0.291 8.639 8.360 -0.019 0.000 0.477 223 E N 0.000 120.199 120.200 -0.001 0.000 2.725 223 E HA 0.000 4.351 4.350 0.002 0.000 0.291 223 E CA 0.000 56.402 56.400 0.003 0.000 0.976 223 E CB 0.000 29.705 29.700 0.009 0.000 0.812 223 E HN 0.000 8.330 8.360 -0.006 0.027 0.440