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 1i1g_1_B DATA FIRST_RESID 2 DATA SEQUENCE IDERDKIILE ILEKDARTPF TEIAKKLGIS ETAVRKRVKA LEEKGIIEGY DATA SEQUENCE TIKINPKKLG YSLVTITGVD TKPEKLFEVA EKLKEYDFVK ELYLSSGDHM DATA SEQUENCE IMAVIWAKDG EDLAEIISNK IGKIEGVTKV CPAIILEKLK 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 2 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2 I C 0.000 176.113 176.117 -0.007 0.000 1.063 2 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 3 D N -0.307 120.088 120.400 -0.008 0.000 2.599 3 D HA 0.317 4.950 4.640 -0.011 0.000 0.252 3 D C 0.321 176.617 176.300 -0.007 0.000 1.232 3 D CA -0.399 53.596 54.000 -0.007 0.000 0.819 3 D CB 1.565 42.359 40.800 -0.009 0.000 1.401 3 D HN 0.705 9.075 8.370 -0.000 0.000 0.429 4 E N 0.481 120.678 120.200 -0.005 0.000 2.108 4 E HA -0.265 4.078 4.350 -0.011 0.000 0.203 4 E C 1.746 178.343 176.600 -0.004 0.000 1.022 4 E CA 2.146 58.544 56.400 -0.003 0.000 0.823 4 E CB 0.040 29.739 29.700 -0.002 0.000 0.744 4 E HN 0.495 8.855 8.360 -0.000 0.000 0.456 5 R N 0.402 120.897 120.500 -0.007 0.000 2.096 5 R HA -0.112 4.221 4.340 -0.011 0.000 0.235 5 R C 1.872 178.165 176.300 -0.011 0.000 1.127 5 R CA 1.369 57.464 56.100 -0.009 0.000 0.968 5 R CB -0.576 29.716 30.300 -0.014 0.000 0.861 5 R HN 0.323 8.593 8.270 -0.000 0.000 0.440 6 D N 1.813 122.205 120.400 -0.013 0.000 2.088 6 D HA -0.166 4.467 4.640 -0.011 0.000 0.191 6 D C 1.845 178.142 176.300 -0.005 0.000 0.992 6 D CA 1.391 55.383 54.000 -0.013 0.000 0.831 6 D CB -0.260 40.532 40.800 -0.013 0.000 0.973 6 D HN 0.272 8.642 8.370 -0.000 0.000 0.447 7 K N 0.574 120.972 120.400 -0.003 0.000 2.059 7 K HA -0.184 4.129 4.320 -0.011 0.000 0.212 7 K C 2.475 179.078 176.600 0.005 0.000 1.050 7 K CA 1.105 57.392 56.287 0.000 0.000 0.927 7 K CB -0.475 32.025 32.500 0.000 0.000 0.714 7 K HN 0.229 8.479 8.250 -0.000 0.000 0.447 8 I N 1.366 121.939 120.570 0.006 0.000 2.127 8 I HA -0.296 3.868 4.170 -0.011 0.000 0.241 8 I C 2.481 178.609 176.117 0.019 0.000 1.075 8 I CA 1.416 62.723 61.300 0.012 0.000 1.334 8 I CB -0.458 37.548 38.000 0.010 0.000 1.040 8 I HN 0.082 8.292 8.210 -0.000 0.000 0.405 9 I N 0.468 121.047 120.570 0.015 0.000 2.194 9 I HA -0.337 3.827 4.170 -0.011 0.000 0.246 9 I C 2.504 178.643 176.117 0.036 0.000 1.093 9 I CA 1.604 62.920 61.300 0.026 0.000 1.355 9 I CB -0.474 37.527 38.000 0.001 0.000 1.046 9 I HN 0.230 8.440 8.210 -0.000 0.000 0.413 10 L N 0.213 121.447 121.223 0.018 0.000 1.976 10 L HA -0.238 4.095 4.340 -0.011 0.000 0.209 10 L C 2.573 179.453 176.870 0.018 0.000 1.071 10 L CA 1.595 56.443 54.840 0.013 0.000 0.746 10 L CB -0.692 41.368 42.059 0.002 0.000 0.890 10 L HN 0.220 8.450 8.230 -0.000 0.000 0.432 11 E N 0.366 120.576 120.200 0.017 0.000 2.086 11 E HA -0.288 4.055 4.350 -0.011 0.000 0.205 11 E C 2.129 178.747 176.600 0.029 0.000 1.027 11 E CA 2.017 58.428 56.400 0.020 0.000 0.830 11 E CB -0.227 29.484 29.700 0.018 0.000 0.751 11 E HN 0.435 8.795 8.360 -0.000 0.000 0.456 12 I N 0.450 121.044 120.570 0.039 0.000 2.208 12 I HA -0.299 3.864 4.170 -0.011 0.000 0.245 12 I C 2.304 178.459 176.117 0.062 0.000 1.097 12 I CA 1.045 62.377 61.300 0.052 0.000 1.363 12 I CB -0.343 37.697 38.000 0.066 0.000 1.051 12 I HN 0.119 8.329 8.210 -0.000 0.000 0.413 13 L N 0.111 121.376 121.223 0.071 0.000 2.093 13 L HA -0.149 4.184 4.340 -0.011 0.000 0.208 13 L C 2.699 179.597 176.870 0.047 0.000 1.085 13 L CA 1.038 55.928 54.840 0.083 0.000 0.755 13 L CB -0.629 41.495 42.059 0.108 0.000 0.904 13 L HN 0.230 8.460 8.230 -0.000 0.000 0.435 14 E N 1.150 121.365 120.200 0.026 0.000 2.153 14 E HA -0.239 4.105 4.350 -0.011 0.000 0.194 14 E C 2.273 178.890 176.600 0.028 0.000 0.988 14 E CA 1.727 58.138 56.400 0.017 0.000 0.811 14 E CB 0.194 29.900 29.700 0.011 0.000 0.746 14 E HN 0.479 8.839 8.360 -0.000 0.000 0.466 15 K N 0.764 121.184 120.400 0.033 0.000 1.973 15 K HA -0.085 4.228 4.320 -0.011 0.000 0.210 15 K C 1.108 177.731 176.600 0.038 0.000 1.045 15 K CA 1.605 57.912 56.287 0.033 0.000 0.937 15 K CB -0.293 32.226 32.500 0.032 0.000 0.721 15 K HN 0.077 8.327 8.250 -0.000 0.000 0.438 16 D N -1.225 119.202 120.400 0.044 0.000 2.389 16 D HA 0.568 5.202 4.640 -0.011 0.000 0.256 16 D C 0.527 176.864 176.300 0.062 0.000 1.239 16 D CA 0.194 54.221 54.000 0.046 0.000 0.925 16 D CB 1.182 42.004 40.800 0.036 0.000 1.145 16 D HN 0.222 8.592 8.370 -0.000 0.000 0.542 17 A N 3.930 126.797 122.820 0.079 0.000 2.121 17 A HA -0.105 4.209 4.320 -0.011 0.000 0.218 17 A C 1.564 179.215 177.584 0.111 0.000 1.154 17 A CA 0.729 52.843 52.037 0.128 0.000 0.679 17 A CB -0.032 19.081 19.000 0.188 0.000 0.795 17 A HN 0.521 8.671 8.150 -0.000 0.000 0.458 18 R N 0.272 120.800 120.500 0.047 0.000 2.449 18 R HA 0.089 4.422 4.340 -0.011 0.000 0.262 18 R C -0.438 175.839 176.300 -0.039 0.000 1.006 18 R CA -0.021 56.066 56.100 -0.022 0.000 1.104 18 R CB -0.490 29.795 30.300 -0.025 0.000 1.206 18 R HN 0.204 8.474 8.270 -0.000 0.000 0.538 19 T N 4.095 118.651 114.554 0.003 0.000 2.829 19 T HA 0.080 4.423 4.350 -0.011 0.000 0.293 19 T C -2.192 172.480 174.700 -0.047 0.000 0.970 19 T CA -0.823 61.281 62.100 0.008 0.000 1.168 19 T CB 0.611 69.516 68.868 0.063 0.000 0.911 19 T HN 0.016 8.256 8.240 -0.000 0.000 0.535 20 P HA -0.062 4.358 4.420 -0.000 0.000 0.265 20 P C 0.468 177.774 177.300 0.010 0.000 1.167 20 P CA 0.481 63.526 63.100 -0.092 0.000 0.760 20 P CB 0.277 31.966 31.700 -0.018 0.000 0.783 21 F N 0.292 120.253 119.950 0.017 0.000 2.206 21 F HA -0.197 4.323 4.527 -0.011 0.000 0.298 21 F C 2.324 178.133 175.800 0.015 0.000 1.090 21 F CA 1.102 59.113 58.000 0.018 0.000 1.323 21 F CB -0.612 38.398 39.000 0.017 0.000 1.028 21 F HN 0.300 8.600 8.300 -0.000 0.000 0.492 22 T N -0.193 114.470 114.554 0.181 0.000 2.652 22 T HA -0.244 4.099 4.350 -0.011 0.000 0.267 22 T C 1.495 176.248 174.700 0.087 0.000 1.039 22 T CA 1.820 63.984 62.100 0.107 0.000 1.153 22 T CB -0.640 68.266 68.868 0.063 0.000 0.863 22 T HN 0.346 8.586 8.240 -0.000 0.000 0.428 23 E N 1.260 121.504 120.200 0.073 0.000 2.058 23 E HA -0.065 4.279 4.350 -0.011 0.000 0.194 23 E C 2.235 178.882 176.600 0.078 0.000 0.997 23 E CA 1.079 57.516 56.400 0.061 0.000 0.801 23 E CB -0.599 29.127 29.700 0.044 0.000 0.746 23 E HN 0.434 8.794 8.360 -0.000 0.000 0.450 24 I N 1.640 122.281 120.570 0.118 0.000 2.113 24 I HA -0.393 3.771 4.170 -0.011 0.000 0.242 24 I C 2.603 178.765 176.117 0.075 0.000 1.057 24 I CA 1.370 62.737 61.300 0.112 0.000 1.314 24 I CB -0.522 37.582 38.000 0.174 0.000 1.022 24 I HN 0.157 8.367 8.210 -0.000 0.000 0.408 25 A N 0.941 123.813 122.820 0.086 0.000 1.849 25 A HA -0.351 3.963 4.320 -0.011 0.000 0.217 25 A C 2.616 180.223 177.584 0.037 0.000 1.202 25 A CA 3.320 55.389 52.037 0.052 0.000 0.629 25 A CB -1.300 17.739 19.000 0.064 0.000 0.834 25 A HN 0.391 8.541 8.150 -0.000 0.000 0.447 26 K N 0.038 120.462 120.400 0.040 0.000 2.211 26 K HA -0.180 4.134 4.320 -0.011 0.000 0.204 26 K C 2.006 178.622 176.600 0.025 0.000 1.047 26 K CA 2.412 58.716 56.287 0.029 0.000 0.935 26 K CB -0.664 31.852 32.500 0.027 0.000 0.728 26 K HN 0.718 8.968 8.250 -0.000 0.000 0.452 27 K N 0.034 120.452 120.400 0.031 0.000 2.007 27 K HA 0.098 4.411 4.320 -0.011 0.000 0.206 27 K C 2.047 178.658 176.600 0.020 0.000 1.047 27 K CA 1.107 57.410 56.287 0.026 0.000 0.937 27 K CB -0.197 32.322 32.500 0.030 0.000 0.718 27 K HN 0.298 8.548 8.250 -0.000 0.000 0.438 28 L N 0.218 121.453 121.223 0.020 0.000 2.362 28 L HA 0.048 4.381 4.340 -0.011 0.000 0.219 28 L C 0.805 177.680 176.870 0.008 0.000 1.134 28 L CA 0.692 55.539 54.840 0.011 0.000 0.807 28 L CB -0.447 41.616 42.059 0.006 0.000 0.927 28 L HN 0.666 8.896 8.230 -0.000 0.000 0.447 29 G N 1.189 109.996 108.800 0.012 0.000 2.326 29 G HA2 -0.252 3.701 3.960 -0.011 0.000 0.286 29 G HA3 -0.252 3.701 3.960 -0.011 0.000 0.286 29 G C -0.325 174.579 174.900 0.006 0.000 1.096 29 G CA -0.020 45.085 45.100 0.009 0.000 1.003 29 G HN 0.291 8.581 8.290 -0.000 0.000 0.503 30 I N -0.453 120.121 120.570 0.006 0.000 2.841 30 I HA 0.315 4.478 4.170 -0.011 0.000 0.298 30 I C 0.686 176.804 176.117 0.002 0.000 1.304 30 I CA -1.092 60.207 61.300 -0.001 0.000 1.019 30 I CB 2.080 40.075 38.000 -0.009 0.000 1.282 30 I HN 0.196 8.406 8.210 -0.000 0.000 0.432 31 S N 2.803 118.502 115.700 -0.002 0.000 2.559 31 S HA -0.008 4.456 4.470 -0.011 0.000 0.282 31 S C 1.078 175.680 174.600 0.004 0.000 1.336 31 S CA -0.376 57.827 58.200 0.004 0.000 1.037 31 S CB 0.596 63.796 63.200 -0.001 0.000 0.853 31 S HN 0.651 8.961 8.310 -0.000 0.000 0.523 32 E N 1.400 121.617 120.200 0.028 0.000 2.130 32 E HA -0.182 4.161 4.350 -0.011 0.000 0.196 32 E C 1.911 178.516 176.600 0.009 0.000 0.998 32 E CA 1.858 58.292 56.400 0.057 0.000 0.806 32 E CB -0.456 29.298 29.700 0.090 0.000 0.738 32 E HN 0.909 9.269 8.360 -0.000 0.000 0.459 33 T N -1.354 113.200 114.554 0.000 0.000 3.088 33 T HA 0.238 4.581 4.350 -0.011 0.000 0.259 33 T C 1.879 176.550 174.700 -0.049 0.000 1.122 33 T CA 0.570 62.660 62.100 -0.017 0.000 1.095 33 T CB 0.271 69.141 68.868 0.004 0.000 0.930 33 T HN 0.133 8.373 8.240 -0.000 0.000 0.508 34 A N 1.476 124.264 122.820 -0.053 0.000 1.898 34 A HA 0.178 4.491 4.320 -0.011 0.000 0.214 34 A C 2.470 179.982 177.584 -0.120 0.000 1.183 34 A CA 0.827 52.825 52.037 -0.066 0.000 0.622 34 A CB -0.960 18.013 19.000 -0.045 0.000 0.824 34 A HN 0.330 8.480 8.150 -0.000 0.000 0.444 35 V N 0.221 120.042 119.914 -0.156 0.000 2.219 35 V HA -0.331 3.783 4.120 -0.011 0.000 0.248 35 V C 3.313 179.103 176.094 -0.506 0.000 1.053 35 V CA 2.982 65.103 62.300 -0.298 0.000 1.009 35 V CB -1.555 30.105 31.823 -0.273 0.000 0.636 35 V HN 0.722 8.912 8.190 -0.000 0.000 0.445 36 R N 0.290 120.479 120.500 -0.519 0.000 2.103 36 R HA -0.272 4.061 4.340 -0.011 0.000 0.242 36 R C 2.371 178.534 176.300 -0.230 0.000 1.142 36 R CA 3.151 58.983 56.100 -0.446 0.000 0.960 36 R CB -1.578 28.658 30.300 -0.106 0.000 0.858 36 R HN 0.678 8.948 8.270 -0.000 0.000 0.439 37 K N 0.893 121.201 120.400 -0.154 0.000 2.001 37 K HA -0.061 4.253 4.320 -0.011 0.000 0.208 37 K C 2.486 179.028 176.600 -0.097 0.000 1.048 37 K CA 1.533 57.767 56.287 -0.088 0.000 0.932 37 K CB -0.502 31.963 32.500 -0.058 0.000 0.715 37 K HN 0.654 8.904 8.250 -0.000 0.000 0.437 38 R N -0.014 120.410 120.500 -0.126 0.000 2.094 38 R HA -0.109 4.225 4.340 -0.011 0.000 0.239 38 R C 2.478 178.717 176.300 -0.101 0.000 1.137 38 R CA 1.618 57.654 56.100 -0.106 0.000 0.943 38 R CB -0.934 29.297 30.300 -0.115 0.000 0.850 38 R HN 0.277 8.547 8.270 -0.000 0.000 0.433 39 V N 1.251 121.061 119.914 -0.174 0.000 2.252 39 V HA -0.323 3.791 4.120 -0.011 0.000 0.249 39 V C 2.731 178.827 176.094 0.002 0.000 1.056 39 V CA 2.657 64.902 62.300 -0.092 0.000 1.022 39 V CB -0.912 30.797 31.823 -0.189 0.000 0.641 39 V HN 0.576 8.766 8.190 -0.000 0.000 0.445 40 K N -0.377 120.020 120.400 -0.006 0.000 2.362 40 K HA 0.186 4.499 4.320 -0.011 0.000 0.200 40 K C 2.056 178.665 176.600 0.014 0.000 1.046 40 K CA 1.505 57.809 56.287 0.028 0.000 0.952 40 K CB -0.888 31.629 32.500 0.028 0.000 0.753 40 K HN 0.638 8.888 8.250 -0.000 0.000 0.466 41 A N 0.447 123.263 122.820 -0.006 0.000 1.975 41 A HA 0.228 4.541 4.320 -0.011 0.000 0.215 41 A C 2.340 179.926 177.584 0.003 0.000 1.170 41 A CA 0.809 52.845 52.037 -0.002 0.000 0.656 41 A CB -0.128 18.866 19.000 -0.010 0.000 0.821 41 A HN 0.389 8.539 8.150 -0.000 0.000 0.449 42 L N -0.197 121.027 121.223 0.001 0.000 2.012 42 L HA -0.237 4.097 4.340 -0.011 0.000 0.210 42 L C 2.629 179.510 176.870 0.018 0.000 1.073 42 L CA 1.827 56.670 54.840 0.005 0.000 0.748 42 L CB -0.573 41.487 42.059 0.001 0.000 0.891 42 L HN 0.475 8.705 8.230 -0.000 0.000 0.431 43 E N -0.504 119.722 120.200 0.044 0.000 2.051 43 E HA -0.209 4.134 4.350 -0.011 0.000 0.192 43 E C 2.107 178.735 176.600 0.047 0.000 0.991 43 E CA 0.901 57.342 56.400 0.068 0.000 0.799 43 E CB -0.096 29.679 29.700 0.125 0.000 0.748 43 E HN 0.392 8.752 8.360 -0.000 0.000 0.449 44 E N 1.515 121.737 120.200 0.036 0.000 2.021 44 E HA -0.196 4.147 4.350 -0.011 0.000 0.200 44 E C 1.846 178.456 176.600 0.017 0.000 1.015 44 E CA 1.390 57.804 56.400 0.025 0.000 0.824 44 E CB -0.289 29.421 29.700 0.017 0.000 0.762 44 E HN 0.278 8.638 8.360 -0.000 0.000 0.454 45 K N -0.454 119.953 120.400 0.011 0.000 2.585 45 K HA 0.033 4.346 4.320 -0.011 0.000 0.194 45 K C 1.252 177.855 176.600 0.006 0.000 1.037 45 K CA 0.662 56.953 56.287 0.006 0.000 0.964 45 K CB -0.022 32.480 32.500 0.002 0.000 0.787 45 K HN 0.314 8.564 8.250 -0.000 0.000 0.488 46 G N 1.197 110.002 108.800 0.008 0.000 2.176 46 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.253 46 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.253 46 G C 0.845 175.742 174.900 -0.005 0.000 0.979 46 G CA 0.303 45.406 45.100 0.004 0.000 0.641 46 G HN 0.286 8.576 8.290 -0.000 0.000 0.530 47 I N 0.602 121.168 120.570 -0.006 0.000 2.072 47 I HA 0.016 4.179 4.170 -0.011 0.000 0.235 47 I C 1.704 177.803 176.117 -0.029 0.000 1.058 47 I CA 1.107 62.399 61.300 -0.013 0.000 1.320 47 I CB -0.222 37.773 38.000 -0.010 0.000 1.047 47 I HN 0.150 8.360 8.210 -0.000 0.000 0.397 48 I N 2.463 123.011 120.570 -0.037 0.000 2.483 48 I HA -0.088 4.075 4.170 -0.011 0.000 0.291 48 I C 1.619 177.692 176.117 -0.073 0.000 1.112 48 I CA 0.387 61.633 61.300 -0.090 0.000 1.350 48 I CB 0.231 38.164 38.000 -0.113 0.000 1.419 48 I HN 0.359 8.569 8.210 -0.000 0.000 0.523 49 E N 5.831 125.986 120.200 -0.076 0.000 2.447 49 E HA 0.200 4.543 4.350 -0.011 0.000 0.195 49 E C 0.588 177.163 176.600 -0.042 0.000 1.028 49 E CA 0.155 56.531 56.400 -0.039 0.000 0.876 49 E CB 0.569 30.256 29.700 -0.021 0.000 0.885 49 E HN 0.705 9.065 8.360 -0.000 0.000 0.500 50 G N -0.177 108.548 108.800 -0.125 0.000 2.411 50 G HA2 0.302 4.256 3.960 -0.011 0.000 0.295 50 G HA3 0.302 4.256 3.960 -0.011 0.000 0.295 50 G C -2.047 172.699 174.900 -0.257 0.000 1.542 50 G CA -0.961 44.093 45.100 -0.076 0.000 0.814 50 G HN 0.085 8.375 8.290 -0.000 0.000 0.557 51 Y N 0.443 120.757 120.300 0.022 0.000 2.326 51 Y HA 0.713 5.256 4.550 -0.010 0.000 0.337 51 Y C 1.023 176.935 175.900 0.019 0.000 1.023 51 Y CA 0.132 58.245 58.100 0.023 0.000 1.143 51 Y CB 2.283 40.755 38.460 0.021 0.000 1.183 51 Y HN 0.710 8.990 8.280 -0.000 0.000 0.485 52 T N 3.612 118.223 114.554 0.096 0.000 2.654 52 T HA 0.757 5.101 4.350 -0.011 0.000 0.289 52 T C -1.447 173.298 174.700 0.074 0.000 1.062 52 T CA -0.710 61.435 62.100 0.075 0.000 1.041 52 T CB 0.771 69.662 68.868 0.038 0.000 1.417 52 T HN 0.476 8.716 8.240 -0.000 0.000 0.510 53 I N 0.046 120.657 120.570 0.067 0.000 2.509 53 I HA 0.631 4.795 4.170 -0.011 0.000 0.293 53 I C -0.311 175.854 176.117 0.081 0.000 1.020 53 I CA -1.074 60.270 61.300 0.073 0.000 1.088 53 I CB 1.732 39.775 38.000 0.071 0.000 1.267 53 I HN 0.389 8.599 8.210 -0.000 0.000 0.430 54 K N 6.839 127.288 120.400 0.081 0.000 2.316 54 K HA 0.452 4.765 4.320 -0.011 0.000 0.289 54 K C -1.152 175.519 176.600 0.118 0.000 1.070 54 K CA -0.235 56.110 56.287 0.096 0.000 0.928 54 K CB 0.606 33.151 32.500 0.076 0.000 1.039 54 K HN 0.745 8.995 8.250 -0.000 0.000 0.480 55 I N 3.609 124.285 120.570 0.177 0.000 2.441 55 I HA 0.104 4.268 4.170 -0.011 0.000 0.295 55 I C -0.058 176.172 176.117 0.188 0.000 0.994 55 I CA -1.014 60.410 61.300 0.206 0.000 1.144 55 I CB 1.738 39.917 38.000 0.297 0.000 1.314 55 I HN 0.571 8.781 8.210 -0.000 0.000 0.445 56 N N 8.393 127.144 118.700 0.085 0.000 2.414 56 N HA 0.276 5.010 4.740 -0.011 0.000 0.256 56 N C -1.882 173.535 175.510 -0.156 0.000 1.029 56 N CA -2.208 50.822 53.050 -0.033 0.000 0.948 56 N CB 1.535 40.012 38.487 -0.016 0.000 1.102 56 N HN 0.230 8.610 8.380 -0.000 0.000 0.496 57 P HA -0.106 4.314 4.420 -0.000 0.000 0.217 57 P C 1.176 178.309 177.300 -0.278 0.000 1.150 57 P CA 1.602 64.280 63.100 -0.704 0.000 0.832 57 P CB 0.140 30.911 31.700 -1.548 0.000 0.787 58 K N 1.141 121.402 120.400 -0.233 0.000 2.074 58 K HA -0.175 4.138 4.320 -0.011 0.000 0.209 58 K C 2.077 178.608 176.600 -0.115 0.000 1.048 58 K CA 2.079 58.278 56.287 -0.146 0.000 0.926 58 K CB -1.665 30.768 32.500 -0.111 0.000 0.713 58 K HN 0.223 8.473 8.250 -0.000 0.000 0.444 59 K N -0.702 119.642 120.400 -0.092 0.000 2.486 59 K HA 0.274 4.587 4.320 -0.011 0.000 0.194 59 K C 1.460 178.014 176.600 -0.077 0.000 1.033 59 K CA 0.337 56.584 56.287 -0.067 0.000 1.004 59 K CB 0.062 32.541 32.500 -0.035 0.000 0.798 59 K HN 0.295 8.545 8.250 -0.000 0.000 0.495 60 L N -0.921 120.240 121.223 -0.103 0.000 2.693 60 L HA 0.162 4.495 4.340 -0.011 0.000 0.235 60 L C 0.775 177.364 176.870 -0.469 0.000 1.127 60 L CA 0.197 54.953 54.840 -0.139 0.000 0.914 60 L CB 0.706 42.829 42.059 0.107 0.000 1.193 60 L HN 0.426 8.656 8.230 -0.000 0.000 0.502 61 G N -0.687 107.890 108.800 -0.372 0.000 2.194 61 G HA2 -0.324 3.630 3.960 -0.011 0.000 0.236 61 G HA3 -0.324 3.630 3.960 -0.011 0.000 0.236 61 G C 0.046 174.696 174.900 -0.417 0.000 0.987 61 G CA -0.339 44.513 45.100 -0.413 0.000 0.635 61 G HN 0.334 8.624 8.290 -0.000 0.000 0.520 62 Y N 2.319 122.571 120.300 -0.081 0.000 2.691 62 Y HA 0.414 4.958 4.550 -0.011 0.000 0.338 62 Y C 1.738 177.532 175.900 -0.176 0.000 1.148 62 Y CA -0.000 58.035 58.100 -0.108 0.000 1.430 62 Y CB 0.848 39.216 38.460 -0.154 0.000 1.303 62 Y HN 0.275 8.555 8.280 -0.000 0.000 0.499 63 S N 1.365 117.062 115.700 -0.006 0.000 2.575 63 S HA 0.170 4.633 4.470 -0.011 0.000 0.215 63 S C 0.249 174.832 174.600 -0.028 0.000 0.966 63 S CA -0.077 58.096 58.200 -0.044 0.000 0.911 63 S CB 0.134 63.310 63.200 -0.040 0.000 0.780 63 S HN 0.575 8.885 8.310 -0.000 0.000 0.514 64 L N 2.895 124.124 121.223 0.009 0.000 2.506 64 L HA 0.431 4.764 4.340 -0.011 0.000 0.247 64 L C -0.914 175.980 176.870 0.039 0.000 1.141 64 L CA -0.511 54.341 54.840 0.020 0.000 0.973 64 L CB 1.407 43.488 42.059 0.036 0.000 1.319 64 L HN 0.087 8.317 8.230 -0.000 0.000 0.455 65 V N 1.415 121.327 119.914 -0.003 0.000 2.415 65 V HA 0.102 4.215 4.120 -0.011 0.000 0.267 65 V C 0.658 176.814 176.094 0.105 0.000 1.042 65 V CA 0.262 62.603 62.300 0.068 0.000 1.000 65 V CB 0.795 32.617 31.823 -0.001 0.000 1.015 65 V HN 0.560 8.750 8.190 -0.000 0.000 0.478 66 T N 6.614 121.254 114.554 0.142 0.000 2.771 66 T HA 0.538 4.881 4.350 -0.011 0.000 0.281 66 T C 0.112 174.877 174.700 0.109 0.000 0.982 66 T CA -0.299 61.861 62.100 0.100 0.000 0.978 66 T CB 1.125 70.037 68.868 0.074 0.000 0.930 66 T HN 0.388 8.628 8.240 -0.000 0.000 0.447 67 I N 4.150 124.770 120.570 0.082 0.000 2.278 67 I HA 0.151 4.314 4.170 -0.011 0.000 0.296 67 I C 0.300 176.446 176.117 0.049 0.000 1.121 67 I CA -0.342 61.005 61.300 0.078 0.000 1.267 67 I CB -0.070 37.973 38.000 0.071 0.000 1.447 67 I HN 0.567 8.777 8.210 -0.000 0.000 0.509 68 T N 4.600 119.179 114.554 0.041 0.000 2.738 68 T HA 0.368 4.711 4.350 -0.011 0.000 0.298 68 T C 0.633 175.313 174.700 -0.035 0.000 0.962 68 T CA -0.600 61.496 62.100 -0.007 0.000 0.972 68 T CB 1.296 70.161 68.868 -0.005 0.000 0.928 68 T HN 0.699 8.939 8.240 -0.000 0.000 0.474 69 G N 1.635 110.367 108.800 -0.113 0.000 2.444 69 G HA2 0.516 4.470 3.960 -0.011 0.000 0.268 69 G HA3 0.516 4.470 3.960 -0.011 0.000 0.268 69 G C -0.793 173.903 174.900 -0.339 0.000 1.203 69 G CA -0.437 44.546 45.100 -0.196 0.000 0.835 69 G HN 0.653 8.943 8.290 -0.000 0.000 0.543 70 V N 2.951 122.743 119.914 -0.204 0.000 2.447 70 V HA 0.217 4.330 4.120 -0.011 0.000 0.292 70 V C -0.628 175.443 176.094 -0.039 0.000 1.021 70 V CA -0.954 61.259 62.300 -0.145 0.000 0.850 70 V CB 1.468 33.259 31.823 -0.054 0.000 1.005 70 V HN 0.747 8.937 8.190 -0.000 0.000 0.426 71 D N 2.125 122.515 120.400 -0.017 0.000 2.329 71 D HA 0.631 5.265 4.640 -0.011 0.000 0.246 71 D C -0.091 176.238 176.300 0.048 0.000 1.111 71 D CA 0.471 54.554 54.000 0.138 0.000 0.941 71 D CB 2.019 42.947 40.800 0.212 0.000 1.169 71 D HN 0.600 8.970 8.370 -0.000 0.000 0.441 72 T N 0.603 115.181 114.554 0.040 0.000 2.786 72 T HA 0.161 4.504 4.350 -0.011 0.000 0.316 72 T C -1.258 173.448 174.700 0.010 0.000 1.503 72 T CA -0.802 61.306 62.100 0.014 0.000 1.019 72 T CB 0.964 69.829 68.868 -0.006 0.000 1.415 72 T HN 0.148 8.388 8.240 -0.000 0.000 0.496 73 K N 2.874 123.280 120.400 0.009 0.000 2.412 73 K HA 0.163 4.476 4.320 -0.011 0.000 0.281 73 K C -1.953 174.648 176.600 0.001 0.000 1.027 73 K CA -1.363 54.929 56.287 0.008 0.000 0.989 73 K CB 0.818 33.325 32.500 0.012 0.000 0.935 73 K HN 0.310 8.560 8.250 -0.000 0.000 0.475 74 P HA -0.217 4.203 4.420 -0.000 0.000 0.217 74 P C 0.570 177.872 177.300 0.004 0.000 1.148 74 P CA 1.391 64.488 63.100 -0.005 0.000 0.828 74 P CB 0.339 32.039 31.700 -0.000 0.000 0.783 75 E N 0.460 120.669 120.200 0.015 0.000 2.038 75 E HA -0.185 4.158 4.350 -0.011 0.000 0.195 75 E C 1.170 177.793 176.600 0.040 0.000 1.000 75 E CA 1.506 57.924 56.400 0.030 0.000 0.803 75 E CB -1.169 28.549 29.700 0.030 0.000 0.750 75 E HN 0.356 8.716 8.360 -0.000 0.000 0.448 76 K N 0.781 121.197 120.400 0.026 0.000 2.627 76 K HA 0.167 4.480 4.320 -0.011 0.000 0.212 76 K C 1.366 177.967 176.600 0.002 0.000 1.041 76 K CA -0.131 56.174 56.287 0.031 0.000 1.205 76 K CB 0.041 32.557 32.500 0.027 0.000 0.936 76 K HN 0.012 8.262 8.250 -0.000 0.000 0.489 77 L N -0.329 120.860 121.223 -0.057 0.000 2.046 77 L HA -0.086 4.248 4.340 -0.011 0.000 0.208 77 L C 1.462 178.199 176.870 -0.221 0.000 1.077 77 L CA 1.838 56.571 54.840 -0.180 0.000 0.747 77 L CB -0.256 41.611 42.059 -0.319 0.000 0.896 77 L HN 0.126 8.356 8.230 -0.000 0.000 0.432 78 F N -0.302 119.655 119.950 0.012 0.000 2.456 78 F HA -0.022 4.500 4.527 -0.007 0.000 0.298 78 F C 2.188 177.989 175.800 0.002 0.000 1.104 78 F CA 0.646 58.649 58.000 0.005 0.000 1.435 78 F CB -0.190 38.811 39.000 0.001 0.000 1.078 78 F HN 0.152 8.452 8.300 -0.000 0.000 0.546 79 E N 0.337 120.625 120.200 0.147 0.000 2.016 79 E HA -0.128 4.215 4.350 -0.011 0.000 0.190 79 E C 2.389 179.027 176.600 0.063 0.000 0.985 79 E CA 1.241 57.695 56.400 0.091 0.000 0.802 79 E CB -0.781 28.958 29.700 0.065 0.000 0.762 79 E HN 0.055 8.415 8.360 -0.000 0.000 0.448 80 V N 1.605 121.545 119.914 0.044 0.000 2.324 80 V HA -0.341 3.772 4.120 -0.011 0.000 0.250 80 V C 2.233 178.347 176.094 0.034 0.000 1.060 80 V CA 1.946 64.269 62.300 0.037 0.000 1.042 80 V CB -1.102 30.732 31.823 0.017 0.000 0.650 80 V HN 0.355 8.545 8.190 -0.000 0.000 0.450 81 A N -0.197 122.634 122.820 0.018 0.000 1.849 81 A HA -0.317 3.996 4.320 -0.011 0.000 0.217 81 A C 2.190 179.792 177.584 0.030 0.000 1.202 81 A CA 2.222 54.269 52.037 0.017 0.000 0.629 81 A CB -0.761 18.250 19.000 0.019 0.000 0.834 81 A HN 0.589 8.739 8.150 -0.000 0.000 0.447 82 E N -0.486 119.744 120.200 0.049 0.000 2.171 82 E HA -0.217 4.126 4.350 -0.011 0.000 0.197 82 E C 2.023 178.619 176.600 -0.007 0.000 0.997 82 E CA 1.477 57.888 56.400 0.019 0.000 0.810 82 E CB -0.092 29.623 29.700 0.025 0.000 0.738 82 E HN 0.559 8.919 8.360 -0.000 0.000 0.467 83 K N -0.007 120.406 120.400 0.022 0.000 2.167 83 K HA -0.022 4.291 4.320 -0.011 0.000 0.203 83 K C 2.136 178.782 176.600 0.078 0.000 1.052 83 K CA 0.397 56.694 56.287 0.017 0.000 0.956 83 K CB 0.074 32.614 32.500 0.067 0.000 0.735 83 K HN 0.158 8.408 8.250 -0.000 0.000 0.451 84 L N 1.640 122.931 121.223 0.112 0.000 2.093 84 L HA -0.190 4.143 4.340 -0.011 0.000 0.208 84 L C 2.543 179.428 176.870 0.026 0.000 1.085 84 L CA 1.344 56.273 54.840 0.149 0.000 0.755 84 L CB -0.282 41.816 42.059 0.065 0.000 0.904 84 L HN 0.185 8.415 8.230 -0.000 0.000 0.435 85 K N 0.232 120.602 120.400 -0.050 0.000 2.217 85 K HA -0.136 4.177 4.320 -0.011 0.000 0.202 85 K C 1.981 178.483 176.600 -0.163 0.000 1.051 85 K CA 1.342 57.562 56.287 -0.113 0.000 0.952 85 K CB -0.272 32.165 32.500 -0.105 0.000 0.736 85 K HN 0.242 8.492 8.250 -0.000 0.000 0.453 86 E N 1.724 121.807 120.200 -0.195 0.000 2.097 86 E HA -0.163 4.180 4.350 -0.011 0.000 0.196 86 E C 0.195 176.563 176.600 -0.387 0.000 1.000 86 E CA 1.483 57.703 56.400 -0.301 0.000 0.804 86 E CB -1.166 28.303 29.700 -0.385 0.000 0.740 86 E HN 0.546 8.906 8.360 -0.000 0.000 0.454 87 Y N 1.016 121.118 120.300 -0.329 0.000 2.597 87 Y HA 0.126 4.670 4.550 -0.010 0.000 0.336 87 Y C 1.349 176.901 175.900 -0.580 0.000 1.216 87 Y CA 0.019 57.791 58.100 -0.548 0.000 1.463 87 Y CB 0.879 38.677 38.460 -1.103 0.000 1.303 87 Y HN 0.125 8.405 8.280 -0.000 0.000 0.576 88 D N 2.187 122.420 120.400 -0.278 0.000 2.194 88 D HA -0.136 4.498 4.640 -0.011 0.000 0.204 88 D C 1.821 177.961 176.300 -0.267 0.000 0.964 88 D CA 1.095 54.965 54.000 -0.217 0.000 0.846 88 D CB -0.190 40.562 40.800 -0.079 0.000 0.962 88 D HN 0.643 9.013 8.370 -0.000 0.000 0.490 89 F N 0.534 120.450 119.950 -0.056 0.000 2.293 89 F HA 0.003 4.523 4.527 -0.012 0.000 0.300 89 F C 1.075 176.755 175.800 -0.199 0.000 1.086 89 F CA -0.010 57.904 58.000 -0.142 0.000 1.375 89 F CB -1.184 37.766 39.000 -0.082 0.000 1.045 89 F HN -0.330 7.970 8.300 -0.000 0.000 0.516 90 V N 3.830 123.501 119.914 -0.404 0.000 2.381 90 V HA 0.018 4.132 4.120 -0.011 0.000 0.257 90 V C 1.056 176.970 176.094 -0.302 0.000 1.057 90 V CA -0.335 61.828 62.300 -0.228 0.000 1.013 90 V CB 0.259 31.935 31.823 -0.245 0.000 1.069 90 V HN 0.236 8.426 8.190 -0.000 0.000 0.484 91 K N 3.617 123.798 120.400 -0.365 0.000 2.137 91 K HA 0.057 4.371 4.320 -0.011 0.000 0.202 91 K C 0.765 177.185 176.600 -0.300 0.000 1.052 91 K CA 0.754 56.752 56.287 -0.482 0.000 0.961 91 K CB 0.337 32.332 32.500 -0.843 0.000 0.741 91 K HN 0.887 9.137 8.250 -0.000 0.000 0.452 92 E N 0.282 120.353 120.200 -0.215 0.000 2.356 92 E HA 0.438 4.782 4.350 -0.011 0.000 0.275 92 E C -1.479 174.899 176.600 -0.370 0.000 0.904 92 E CA -0.927 55.321 56.400 -0.254 0.000 0.757 92 E CB 1.683 31.315 29.700 -0.114 0.000 1.232 92 E HN -0.105 8.255 8.360 -0.000 0.000 0.442 93 L N 2.814 123.638 121.223 -0.665 0.000 2.439 93 L HA 0.515 4.848 4.340 -0.011 0.000 0.270 93 L C -2.108 174.345 176.870 -0.695 0.000 0.972 93 L CA -0.465 54.079 54.840 -0.494 0.000 0.836 93 L CB 1.410 43.315 42.059 -0.258 0.000 1.255 93 L HN 0.622 8.852 8.230 -0.000 0.000 0.404 94 Y N 4.193 124.492 120.300 -0.001 0.000 2.570 94 Y HA 0.591 5.134 4.550 -0.012 0.000 0.345 94 Y C -0.502 175.397 175.900 -0.001 0.000 1.014 94 Y CA -0.978 57.125 58.100 0.005 0.000 1.063 94 Y CB 2.031 40.496 38.460 0.008 0.000 1.272 94 Y HN 0.304 8.584 8.280 -0.000 0.000 0.477 95 L N 3.093 124.413 121.223 0.163 0.000 2.264 95 L HA 0.474 4.807 4.340 -0.011 0.000 0.287 95 L C -0.254 176.671 176.870 0.092 0.000 1.039 95 L CA -0.267 54.617 54.840 0.073 0.000 0.829 95 L CB 0.735 42.819 42.059 0.042 0.000 1.211 95 L HN 0.799 9.029 8.230 -0.000 0.000 0.427 96 S N 0.653 116.395 115.700 0.071 0.000 2.599 96 S HA 0.290 4.754 4.470 -0.011 0.000 0.294 96 S C 0.732 175.346 174.600 0.024 0.000 1.094 96 S CA -0.138 58.092 58.200 0.051 0.000 0.931 96 S CB 1.992 65.219 63.200 0.046 0.000 1.093 96 S HN 0.556 8.866 8.310 -0.000 0.000 0.488 97 S N 1.554 117.261 115.700 0.011 0.000 2.562 97 S HA 0.239 4.703 4.470 -0.011 0.000 0.221 97 S C 1.117 175.712 174.600 -0.009 0.000 0.975 97 S CA 0.189 58.389 58.200 -0.000 0.000 0.918 97 S CB -1.154 62.045 63.200 -0.002 0.000 0.772 97 S HN 1.156 9.466 8.310 -0.000 0.000 0.531 98 G N 1.217 110.016 108.800 -0.002 0.000 2.466 98 G HA2 0.116 4.069 3.960 -0.011 0.000 0.279 98 G HA3 0.116 4.069 3.960 -0.011 0.000 0.279 98 G C 0.252 175.127 174.900 -0.041 0.000 1.410 98 G CA 0.098 45.191 45.100 -0.011 0.000 1.065 98 G HN 0.282 8.572 8.290 -0.000 0.000 0.547 99 D N -0.490 119.864 120.400 -0.077 0.000 2.309 99 D HA -0.003 4.630 4.640 -0.011 0.000 0.212 99 D C 0.425 176.465 176.300 -0.433 0.000 0.968 99 D CA 1.115 54.980 54.000 -0.226 0.000 0.882 99 D CB -0.001 40.649 40.800 -0.250 0.000 0.918 99 D HN 0.269 8.639 8.370 -0.000 0.000 0.503 100 H N -0.669 118.399 119.070 -0.003 0.000 2.759 100 H HA 0.180 4.735 4.556 -0.002 0.000 0.354 100 H C 1.169 176.493 175.328 -0.008 0.000 1.074 100 H CA -0.524 55.520 56.048 -0.005 0.000 1.226 100 H CB 1.916 31.680 29.762 0.002 0.000 1.648 100 H HN -0.210 8.070 8.280 -0.000 0.000 0.529 101 M N 1.680 121.335 119.600 0.090 0.000 2.132 101 M HA 0.027 4.500 4.480 -0.011 0.000 0.263 101 M C 0.790 177.110 176.300 0.034 0.000 1.065 101 M CA 1.303 56.618 55.300 0.025 0.000 1.122 101 M CB -0.065 32.513 32.600 -0.037 0.000 1.365 101 M HN 0.433 8.723 8.290 -0.000 0.000 0.411 102 I N 0.822 121.415 120.570 0.040 0.000 2.325 102 I HA 0.176 4.339 4.170 -0.011 0.000 0.291 102 I C 0.057 176.212 176.117 0.063 0.000 1.019 102 I CA -0.034 61.282 61.300 0.027 0.000 1.302 102 I CB 1.038 39.035 38.000 -0.006 0.000 1.401 102 I HN 0.178 8.388 8.210 -0.000 0.000 0.485 103 M N 7.231 126.892 119.600 0.102 0.000 2.190 103 M HA 0.721 5.195 4.480 -0.011 0.000 0.312 103 M C -1.435 174.957 176.300 0.153 0.000 0.990 103 M CA -0.407 54.975 55.300 0.136 0.000 0.927 103 M CB 1.543 34.248 32.600 0.175 0.000 1.571 103 M HN 0.649 8.939 8.290 -0.000 0.000 0.427 104 A N 4.402 127.280 122.820 0.096 0.000 2.374 104 A HA 0.751 5.065 4.320 -0.011 0.000 0.317 104 A C -1.256 176.387 177.584 0.098 0.000 1.094 104 A CA -0.642 51.436 52.037 0.068 0.000 0.765 104 A CB 1.781 20.802 19.000 0.035 0.000 1.268 104 A HN 0.622 8.772 8.150 -0.000 0.000 0.438 105 V N 3.399 123.367 119.914 0.090 0.000 2.304 105 V HA 0.300 4.413 4.120 -0.011 0.000 0.269 105 V C -0.203 175.934 176.094 0.072 0.000 1.036 105 V CA 0.111 62.479 62.300 0.113 0.000 0.840 105 V CB 0.135 32.037 31.823 0.131 0.000 1.036 105 V HN 0.675 8.865 8.190 -0.000 0.000 0.466 106 I N 3.789 124.444 120.570 0.141 0.000 2.437 106 I HA 0.407 4.570 4.170 -0.011 0.000 0.298 106 I C -0.807 175.499 176.117 0.316 0.000 0.984 106 I CA -0.426 60.976 61.300 0.171 0.000 1.214 106 I CB 1.943 40.038 38.000 0.159 0.000 1.365 106 I HN 0.516 8.726 8.210 -0.000 0.000 0.469 107 W N 5.801 127.098 121.300 -0.006 0.000 2.282 107 W HA 0.626 5.278 4.660 -0.014 0.000 0.322 107 W C 0.042 176.546 176.519 -0.026 0.000 1.011 107 W CA -1.075 56.227 57.345 -0.073 0.000 1.392 107 W CB 0.834 30.102 29.460 -0.320 0.000 1.215 107 W HN 0.349 8.529 8.180 -0.000 0.000 0.394 108 A N 2.893 125.852 122.820 0.231 0.000 2.311 108 A HA 0.563 4.876 4.320 -0.011 0.000 0.334 108 A C 1.155 178.885 177.584 0.243 0.000 1.139 108 A CA -0.565 51.584 52.037 0.187 0.000 0.830 108 A CB 1.503 20.530 19.000 0.044 0.000 1.234 108 A HN 0.568 8.718 8.150 -0.000 0.000 0.483 109 K N -0.167 120.364 120.400 0.218 0.000 2.002 109 K HA -0.050 4.264 4.320 -0.011 0.000 0.209 109 K C -0.275 176.357 176.600 0.053 0.000 1.048 109 K CA 2.051 58.415 56.287 0.129 0.000 0.930 109 K CB -0.145 32.388 32.500 0.056 0.000 0.714 109 K HN 0.922 9.172 8.250 -0.000 0.000 0.438 110 D N -3.419 117.002 120.400 0.035 0.000 2.752 110 D HA 0.193 4.826 4.640 -0.011 0.000 0.313 110 D C 0.802 177.104 176.300 0.003 0.000 1.225 110 D CA -0.434 53.572 54.000 0.011 0.000 0.976 110 D CB 0.037 40.836 40.800 -0.002 0.000 1.443 110 D HN -0.061 8.309 8.370 -0.000 0.000 0.515 111 G N -0.772 108.025 108.800 -0.005 0.000 2.513 111 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.219 111 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.219 111 G C 1.418 176.307 174.900 -0.019 0.000 1.160 111 G CA 2.231 47.324 45.100 -0.011 0.000 0.767 111 G HN 0.771 9.061 8.290 -0.000 0.000 0.571 112 E N 0.722 120.912 120.200 -0.017 0.000 2.058 112 E HA -0.214 4.129 4.350 -0.011 0.000 0.194 112 E C 2.110 178.692 176.600 -0.030 0.000 0.997 112 E CA 1.846 58.234 56.400 -0.021 0.000 0.801 112 E CB -0.850 28.840 29.700 -0.015 0.000 0.746 112 E HN 0.474 8.834 8.360 -0.000 0.000 0.450 113 D N 0.024 120.411 120.400 -0.021 0.000 2.097 113 D HA -0.111 4.523 4.640 -0.011 0.000 0.195 113 D C 1.999 178.258 176.300 -0.069 0.000 0.989 113 D CA 1.021 55.004 54.000 -0.028 0.000 0.827 113 D CB -0.342 40.466 40.800 0.013 0.000 0.966 113 D HN 0.338 8.708 8.370 -0.000 0.000 0.456 114 L N 0.201 121.393 121.223 -0.053 0.000 2.012 114 L HA -0.209 4.124 4.340 -0.011 0.000 0.210 114 L C 2.314 179.126 176.870 -0.097 0.000 1.073 114 L CA 1.734 56.527 54.840 -0.078 0.000 0.748 114 L CB -0.752 41.284 42.059 -0.039 0.000 0.891 114 L HN 0.082 8.312 8.230 -0.000 0.000 0.431 115 A N -0.410 122.369 122.820 -0.069 0.000 1.892 115 A HA -0.312 4.001 4.320 -0.011 0.000 0.218 115 A C 2.094 179.626 177.584 -0.085 0.000 1.188 115 A CA 2.158 54.156 52.037 -0.066 0.000 0.631 115 A CB -0.583 18.391 19.000 -0.045 0.000 0.822 115 A HN 0.545 8.695 8.150 -0.000 0.000 0.447 116 E N -0.388 119.757 120.200 -0.091 0.000 2.028 116 E HA -0.118 4.225 4.350 -0.011 0.000 0.191 116 E C 1.865 178.363 176.600 -0.170 0.000 0.988 116 E CA 1.301 57.639 56.400 -0.103 0.000 0.799 116 E CB -0.251 29.403 29.700 -0.077 0.000 0.755 116 E HN 0.674 9.034 8.360 -0.000 0.000 0.447 117 I N 0.724 121.134 120.570 -0.266 0.000 2.127 117 I HA -0.329 3.835 4.170 -0.011 0.000 0.241 117 I C 2.276 178.171 176.117 -0.370 0.000 1.075 117 I CA 1.103 62.113 61.300 -0.483 0.000 1.334 117 I CB -0.401 37.114 38.000 -0.808 0.000 1.040 117 I HN 0.181 8.391 8.210 -0.000 0.000 0.405 118 I N 0.761 121.179 120.570 -0.254 0.000 2.053 118 I HA -0.402 3.762 4.170 -0.011 0.000 0.236 118 I C 2.881 178.924 176.117 -0.123 0.000 1.038 118 I CA 2.334 63.537 61.300 -0.163 0.000 1.304 118 I CB -0.624 37.307 38.000 -0.115 0.000 1.023 118 I HN 0.405 8.615 8.210 -0.000 0.000 0.395 119 S N 1.125 116.765 115.700 -0.100 0.000 2.343 119 S HA -0.151 4.312 4.470 -0.011 0.000 0.219 119 S C 1.796 176.356 174.600 -0.065 0.000 1.033 119 S CA 1.404 59.564 58.200 -0.068 0.000 1.014 119 S CB -0.599 62.570 63.200 -0.051 0.000 0.915 119 S HN 0.392 8.702 8.310 -0.000 0.000 0.435 120 N N 1.841 120.495 118.700 -0.078 0.000 2.207 120 N HA 0.124 4.857 4.740 -0.011 0.000 0.182 120 N C 1.692 177.166 175.510 -0.059 0.000 1.020 120 N CA 1.226 54.244 53.050 -0.054 0.000 0.858 120 N CB -0.199 38.264 38.487 -0.041 0.000 0.991 120 N HN 0.529 8.909 8.380 -0.000 0.000 0.427 121 K N 0.445 120.760 120.400 -0.141 0.000 2.157 121 K HA 0.284 4.597 4.320 -0.011 0.000 0.207 121 K C 2.145 178.647 176.600 -0.164 0.000 1.030 121 K CA 0.216 56.404 56.287 -0.164 0.000 0.965 121 K CB -0.061 32.300 32.500 -0.231 0.000 0.877 121 K HN -0.044 8.206 8.250 -0.000 0.000 0.460 122 I N 1.370 121.831 120.570 -0.182 0.000 2.076 122 I HA -0.248 3.916 4.170 -0.011 0.000 0.237 122 I C 2.489 178.589 176.117 -0.027 0.000 1.059 122 I CA 1.759 63.017 61.300 -0.070 0.000 1.317 122 I CB -1.128 36.836 38.000 -0.060 0.000 1.037 122 I HN 0.376 8.586 8.210 -0.000 0.000 0.398 123 G N 1.669 110.442 108.800 -0.046 0.000 2.606 123 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.221 123 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.221 123 G C 1.622 176.521 174.900 -0.001 0.000 1.152 123 G CA 0.969 46.054 45.100 -0.025 0.000 0.765 123 G HN 0.272 8.562 8.290 -0.000 0.000 0.595 124 K N 0.368 120.772 120.400 0.008 0.000 2.432 124 K HA 0.138 4.451 4.320 -0.011 0.000 0.196 124 K C 1.197 177.827 176.600 0.050 0.000 1.038 124 K CA -0.138 56.166 56.287 0.028 0.000 0.986 124 K CB -0.138 32.385 32.500 0.038 0.000 0.782 124 K HN 0.422 8.672 8.250 -0.000 0.000 0.485 125 I N 2.851 123.460 120.570 0.065 0.000 2.775 125 I HA -0.104 4.060 4.170 -0.011 0.000 0.290 125 I C 0.968 177.117 176.117 0.053 0.000 1.203 125 I CA 0.207 61.557 61.300 0.084 0.000 1.433 125 I CB -0.053 38.013 38.000 0.111 0.000 1.354 125 I HN 0.163 8.373 8.210 -0.000 0.000 0.579 126 E N 4.553 124.783 120.200 0.049 0.000 2.290 126 E HA 0.450 4.793 4.350 -0.011 0.000 0.277 126 E C 0.965 177.584 176.600 0.031 0.000 1.035 126 E CA 0.070 56.491 56.400 0.035 0.000 0.873 126 E CB 0.907 30.626 29.700 0.032 0.000 1.029 126 E HN 1.017 9.377 8.360 -0.000 0.000 0.419 127 G N 0.854 109.669 108.800 0.024 0.000 2.253 127 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.209 127 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.209 127 G C 0.552 175.462 174.900 0.017 0.000 0.997 127 G CA -0.110 45.002 45.100 0.020 0.000 0.640 127 G HN 1.276 9.566 8.290 -0.000 0.000 0.496 128 V N 3.023 122.947 119.914 0.017 0.000 2.425 128 V HA 0.370 4.483 4.120 -0.011 0.000 0.276 128 V C 1.859 177.958 176.094 0.009 0.000 1.017 128 V CA 1.548 63.855 62.300 0.011 0.000 1.062 128 V CB 0.815 32.643 31.823 0.008 0.000 0.997 128 V HN 0.722 8.912 8.190 -0.000 0.000 0.476 129 T N 1.573 116.134 114.554 0.012 0.000 3.015 129 T HA 0.202 4.545 4.350 -0.011 0.000 0.250 129 T C 0.473 175.183 174.700 0.016 0.000 1.057 129 T CA 0.049 62.159 62.100 0.017 0.000 1.066 129 T CB 0.310 69.191 68.868 0.022 0.000 0.959 129 T HN 0.544 8.784 8.240 -0.000 0.000 0.488 130 K N 0.720 121.126 120.400 0.009 0.000 2.583 130 K HA 0.487 4.801 4.320 -0.011 0.000 0.260 130 K C -2.184 174.370 176.600 -0.077 0.000 0.931 130 K CA -0.737 55.544 56.287 -0.009 0.000 0.849 130 K CB 2.401 34.925 32.500 0.039 0.000 1.347 130 K HN 0.008 8.258 8.250 -0.000 0.000 0.425 131 V N 2.547 122.413 119.914 -0.080 0.000 2.427 131 V HA 0.481 4.595 4.120 -0.011 0.000 0.286 131 V C -0.503 175.510 176.094 -0.135 0.000 1.034 131 V CA -0.740 61.487 62.300 -0.122 0.000 0.893 131 V CB 1.198 32.970 31.823 -0.084 0.000 0.982 131 V HN 0.821 9.011 8.190 -0.000 0.000 0.452 132 C N 6.623 125.801 119.300 -0.203 0.000 2.653 132 C HA 0.470 4.923 4.460 -0.011 0.000 0.291 132 C C -2.500 172.437 174.990 -0.088 0.000 1.064 132 C CA -1.037 57.892 59.018 -0.148 0.000 1.469 132 C CB 0.799 28.376 27.740 -0.271 0.000 1.861 132 C HN 0.694 8.924 8.230 -0.000 0.000 0.434 133 P HA 0.477 4.897 4.420 -0.000 0.000 0.296 133 P C -0.837 176.464 177.300 0.000 0.000 1.306 133 P CA 0.215 63.302 63.100 -0.022 0.000 0.818 133 P CB 1.542 33.227 31.700 -0.025 0.000 0.969 134 A N 5.023 127.852 122.820 0.015 0.000 2.267 134 A HA 0.509 4.822 4.320 -0.011 0.000 0.315 134 A C -0.010 177.590 177.584 0.027 0.000 1.297 134 A CA -0.794 51.256 52.037 0.022 0.000 0.865 134 A CB -0.044 18.974 19.000 0.030 0.000 1.165 134 A HN 0.491 8.641 8.150 -0.000 0.000 0.513 135 I N 2.777 123.360 120.570 0.021 0.000 2.496 135 I HA 0.103 4.266 4.170 -0.011 0.000 0.285 135 I C 0.105 176.236 176.117 0.023 0.000 1.080 135 I CA 0.245 61.559 61.300 0.023 0.000 1.404 135 I CB 0.910 38.918 38.000 0.014 0.000 1.403 135 I HN 0.519 8.729 8.210 -0.000 0.000 0.539 136 I N 7.164 127.751 120.570 0.028 0.000 2.496 136 I HA 0.036 4.200 4.170 -0.011 0.000 0.285 136 I C 0.985 177.109 176.117 0.011 0.000 1.080 136 I CA 0.093 61.408 61.300 0.024 0.000 1.404 136 I CB 0.823 38.844 38.000 0.035 0.000 1.403 136 I HN 0.626 8.836 8.210 -0.000 0.000 0.539 137 L N 4.868 126.096 121.223 0.007 0.000 2.145 137 L HA 0.215 4.549 4.340 -0.011 0.000 0.201 137 L C 0.477 177.345 176.870 -0.004 0.000 1.075 137 L CA 0.821 55.661 54.840 0.000 0.000 0.773 137 L CB -0.136 41.924 42.059 0.001 0.000 0.936 137 L HN 0.594 8.824 8.230 -0.000 0.000 0.451 138 E N -0.300 119.900 120.200 -0.001 0.000 2.367 138 E HA 0.294 4.637 4.350 -0.011 0.000 0.273 138 E C -1.108 175.494 176.600 0.004 0.000 0.903 138 E CA -0.698 55.701 56.400 -0.003 0.000 0.764 138 E CB 2.769 32.468 29.700 -0.002 0.000 1.252 138 E HN -0.081 8.279 8.360 -0.000 0.000 0.446 139 K N 3.006 123.408 120.400 0.004 0.000 2.213 139 K HA 0.326 4.639 4.320 -0.011 0.000 0.270 139 K C -0.174 176.433 176.600 0.011 0.000 1.002 139 K CA -0.197 56.098 56.287 0.013 0.000 0.868 139 K CB 0.532 33.042 32.500 0.017 0.000 1.093 139 K HN 0.542 8.792 8.250 -0.000 0.000 0.454 140 L N 3.177 124.407 121.223 0.013 0.000 2.731 140 L HA 0.300 4.633 4.340 -0.011 0.000 0.240 140 L C 0.445 177.323 176.870 0.012 0.000 1.120 140 L CA -0.198 54.648 54.840 0.010 0.000 0.913 140 L CB 0.271 42.335 42.059 0.008 0.000 1.213 140 L HN 0.703 8.933 8.230 -0.000 0.000 0.515 141 K N 0.000 120.410 120.400 0.017 0.000 2.780 141 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 141 K CA 0.000 56.298 56.287 0.018 0.000 0.838 141 K CB 0.000 32.508 32.500 0.014 0.000 1.064 141 K HN 0.000 8.250 8.250 -0.000 0.000 0.543