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 2z3g_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPS 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 L N 0.268 121.492 121.223 0.001 0.000 3.882 3 L HA 0.395 4.735 4.340 -0.000 0.000 0.266 3 L C -0.270 176.600 176.870 -0.001 0.000 1.003 3 L CA 0.245 55.085 54.840 0.000 0.000 1.166 3 L CB 1.053 43.112 42.059 0.000 0.000 1.952 3 L HN 0.789 9.019 8.230 -0.000 0.000 0.567 4 S N 2.629 118.329 115.700 -0.001 0.000 2.589 4 S HA 0.162 4.631 4.470 -0.000 0.000 0.265 4 S C 0.913 175.511 174.600 -0.004 0.000 1.342 4 S CA 0.498 58.696 58.200 -0.002 0.000 1.005 4 S CB 1.046 64.245 63.200 -0.002 0.000 0.909 4 S HN 0.858 9.168 8.310 -0.000 0.000 0.555 5 Q N 0.841 120.638 119.800 -0.005 0.000 2.096 5 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 5 Q C 2.116 178.110 176.000 -0.010 0.000 0.982 5 Q CA 2.013 57.812 55.803 -0.007 0.000 0.850 5 Q CB -0.261 28.472 28.738 -0.008 0.000 0.901 5 Q HN 0.950 9.220 8.270 -0.000 0.000 0.422 6 E N 0.142 120.336 120.200 -0.010 0.000 2.150 6 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 6 E C 1.392 177.985 176.600 -0.011 0.000 0.985 6 E CA 1.317 57.709 56.400 -0.013 0.000 0.814 6 E CB -0.208 29.484 29.700 -0.013 0.000 0.752 6 E HN 0.512 8.872 8.360 -0.000 0.000 0.466 7 E N 1.065 121.261 120.200 -0.007 0.000 2.047 7 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 7 E C 2.287 178.884 176.600 -0.005 0.000 0.987 7 E CA 1.474 57.871 56.400 -0.005 0.000 0.799 7 E CB 0.013 29.712 29.700 -0.002 0.000 0.752 7 E HN 0.200 8.560 8.360 -0.000 0.000 0.449 8 S N 0.352 116.049 115.700 -0.005 0.000 2.382 8 S HA -0.148 4.322 4.470 -0.000 0.000 0.228 8 S C 2.095 176.690 174.600 -0.008 0.000 1.027 8 S CA 1.477 59.674 58.200 -0.005 0.000 0.991 8 S CB -0.353 62.844 63.200 -0.005 0.000 0.823 8 S HN 0.290 8.600 8.310 -0.000 0.000 0.469 9 T N 2.885 117.432 114.554 -0.012 0.000 2.746 9 T HA 0.049 4.399 4.350 -0.000 0.000 0.267 9 T C 1.744 176.434 174.700 -0.017 0.000 1.039 9 T CA 0.888 62.978 62.100 -0.016 0.000 1.142 9 T CB -0.414 68.441 68.868 -0.022 0.000 0.866 9 T HN 0.258 8.498 8.240 -0.000 0.000 0.444 10 L N 0.272 121.486 121.223 -0.015 0.000 2.046 10 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 10 L C 2.441 179.308 176.870 -0.006 0.000 1.077 10 L CA 1.251 56.083 54.840 -0.012 0.000 0.747 10 L CB -0.611 41.443 42.059 -0.008 0.000 0.896 10 L HN 0.271 8.501 8.230 -0.000 0.000 0.432 11 I N -0.228 120.340 120.570 -0.004 0.000 2.208 11 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 11 I C 2.598 178.714 176.117 -0.002 0.000 1.097 11 I CA 1.329 62.629 61.300 -0.001 0.000 1.363 11 I CB -0.199 37.802 38.000 0.000 0.000 1.051 11 I HN 0.259 8.469 8.210 -0.000 0.000 0.413 12 E N 0.921 121.117 120.200 -0.006 0.000 2.077 12 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 12 E C 2.338 178.933 176.600 -0.008 0.000 0.989 12 E CA 1.245 57.641 56.400 -0.007 0.000 0.800 12 E CB 0.075 29.769 29.700 -0.010 0.000 0.746 12 E HN 0.149 8.509 8.360 -0.000 0.000 0.452 13 R N -0.028 120.464 120.500 -0.012 0.000 2.075 13 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 13 R C 2.227 178.523 176.300 -0.007 0.000 1.126 13 R CA 1.232 57.323 56.100 -0.015 0.000 0.963 13 R CB -1.012 29.272 30.300 -0.026 0.000 0.858 13 R HN 0.298 8.568 8.270 -0.000 0.000 0.435 14 A N 0.256 123.075 122.820 -0.001 0.000 1.930 14 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 14 A C 2.234 179.823 177.584 0.009 0.000 1.175 14 A CA 1.884 53.926 52.037 0.008 0.000 0.627 14 A CB -0.688 18.319 19.000 0.012 0.000 0.815 14 A HN 0.293 8.443 8.150 -0.000 0.000 0.443 15 T N 0.329 114.886 114.554 0.006 0.000 2.737 15 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 15 T C 2.253 176.956 174.700 0.006 0.000 1.038 15 T CA 1.566 63.670 62.100 0.007 0.000 1.144 15 T CB -0.462 68.409 68.868 0.004 0.000 0.866 15 T HN 0.583 8.823 8.240 -0.000 0.000 0.434 16 A N 1.303 124.123 122.820 0.001 0.000 1.940 16 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 16 A C 2.536 180.121 177.584 0.002 0.000 1.176 16 A CA 2.115 54.152 52.037 -0.000 0.000 0.631 16 A CB -1.265 17.732 19.000 -0.005 0.000 0.814 16 A HN 0.482 8.632 8.150 -0.000 0.000 0.446 17 T N -0.044 114.512 114.554 0.002 0.000 2.643 17 T HA -0.147 4.203 4.350 -0.000 0.000 0.264 17 T C 1.844 176.550 174.700 0.011 0.000 1.045 17 T CA 1.633 63.735 62.100 0.004 0.000 1.155 17 T CB -0.349 68.522 68.868 0.006 0.000 0.863 17 T HN 0.356 8.596 8.240 -0.000 0.000 0.420 18 I N 2.035 122.615 120.570 0.017 0.000 2.394 18 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 18 I C 1.586 177.718 176.117 0.024 0.000 1.136 18 I CA 1.177 62.492 61.300 0.026 0.000 1.425 18 I CB -0.449 37.571 38.000 0.032 0.000 1.079 18 I HN 0.061 8.271 8.210 -0.000 0.000 0.425 19 N N -0.088 118.621 118.700 0.016 0.000 2.512 19 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 19 N C 1.853 177.370 175.510 0.013 0.000 1.073 19 N CA 1.130 54.188 53.050 0.014 0.000 0.911 19 N CB -0.298 38.195 38.487 0.010 0.000 0.964 19 N HN 0.535 8.915 8.380 -0.000 0.000 0.447 20 S N -0.267 115.439 115.700 0.011 0.000 2.548 20 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 20 S C 0.825 175.430 174.600 0.010 0.000 0.976 20 S CA -0.534 57.671 58.200 0.007 0.000 0.908 20 S CB -0.358 62.842 63.200 0.001 0.000 0.781 20 S HN 0.347 8.657 8.310 -0.000 0.000 0.519 21 I N -1.049 119.531 120.570 0.017 0.000 2.750 21 I HA 0.688 4.858 4.170 -0.000 0.000 0.308 21 I C -2.984 173.156 176.117 0.040 0.000 1.016 21 I CA -2.975 58.339 61.300 0.024 0.000 1.098 21 I CB 0.733 38.746 38.000 0.022 0.000 1.279 21 I HN -0.222 7.988 8.210 -0.000 0.000 0.454 22 P HA 0.239 4.659 4.420 -0.000 0.000 0.266 22 P C -0.451 176.889 177.300 0.066 0.000 1.195 22 P CA 0.039 63.171 63.100 0.054 0.000 0.768 22 P CB 0.397 32.134 31.700 0.062 0.000 0.838 23 I N 1.534 122.132 120.570 0.047 0.000 2.741 23 I HA 0.046 4.216 4.170 -0.000 0.000 0.288 23 I C 0.903 177.047 176.117 0.045 0.000 1.192 23 I CA 1.072 62.397 61.300 0.041 0.000 1.426 23 I CB 0.011 38.025 38.000 0.023 0.000 1.367 23 I HN 0.292 8.502 8.210 -0.000 0.000 0.563 24 S N 4.589 120.317 115.700 0.048 0.000 2.546 24 S HA 0.307 4.777 4.470 -0.000 0.000 0.274 24 S C 0.373 174.957 174.600 -0.028 0.000 1.121 24 S CA -0.731 57.484 58.200 0.026 0.000 0.887 24 S CB 1.631 64.889 63.200 0.096 0.000 1.094 24 S HN 0.680 8.990 8.310 -0.000 0.000 0.474 25 E N 1.448 121.601 120.200 -0.079 0.000 2.358 25 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 25 E C 0.259 176.756 176.600 -0.172 0.000 1.010 25 E CA 0.615 56.939 56.400 -0.127 0.000 0.856 25 E CB 0.169 29.784 29.700 -0.142 0.000 0.795 25 E HN 0.572 8.932 8.360 -0.000 0.000 0.504 26 D N -0.578 119.683 120.400 -0.233 0.000 2.277 26 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 26 D C -0.121 175.982 176.300 -0.327 0.000 0.970 26 D CA 0.759 54.547 54.000 -0.353 0.000 0.874 26 D CB 0.372 40.735 40.800 -0.728 0.000 0.982 26 D HN 0.214 8.584 8.370 -0.000 0.000 0.504 27 Y N 0.468 120.810 120.300 0.070 0.000 2.646 27 Y HA 0.243 4.793 4.550 0.000 0.000 0.334 27 Y C 0.748 176.671 175.900 0.039 0.000 1.004 27 Y CA -0.628 57.507 58.100 0.059 0.000 1.301 27 Y CB 1.295 39.783 38.460 0.048 0.000 1.093 27 Y HN -0.179 8.101 8.280 -0.000 0.000 0.530 28 S N -0.465 115.326 115.700 0.152 0.000 2.687 28 S HA 0.351 4.821 4.470 -0.000 0.000 0.247 28 S C -0.266 174.377 174.600 0.071 0.000 1.050 28 S CA -0.194 58.055 58.200 0.082 0.000 1.063 28 S CB 0.408 63.627 63.200 0.030 0.000 1.039 28 S HN 0.170 8.480 8.310 -0.000 0.000 0.580 29 V N 1.535 121.502 119.914 0.088 0.000 2.760 29 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 29 V C -0.302 175.833 176.094 0.069 0.000 1.077 29 V CA -0.553 61.787 62.300 0.067 0.000 0.910 29 V CB 1.475 33.337 31.823 0.064 0.000 1.008 29 V HN 0.523 8.713 8.190 -0.000 0.000 0.424 30 A N 2.558 125.408 122.820 0.050 0.000 2.337 30 A HA 0.963 5.283 4.320 -0.000 0.000 0.331 30 A C -0.305 177.301 177.584 0.037 0.000 1.137 30 A CA -0.524 51.538 52.037 0.043 0.000 0.807 30 A CB 1.962 20.981 19.000 0.032 0.000 1.250 30 A HN 0.922 9.072 8.150 -0.000 0.000 0.468 31 S N -0.673 115.050 115.700 0.037 0.000 2.569 31 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 31 S C -0.806 173.815 174.600 0.035 0.000 1.111 31 S CA 0.154 58.374 58.200 0.035 0.000 0.887 31 S CB 1.605 64.828 63.200 0.039 0.000 1.095 31 S HN 2.089 10.399 8.310 -0.000 0.000 0.476 32 A N 1.787 124.625 122.820 0.029 0.000 2.449 32 A HA 0.951 5.271 4.320 -0.000 0.000 0.302 32 A C -0.655 176.947 177.584 0.030 0.000 1.048 32 A CA -0.373 51.681 52.037 0.029 0.000 0.708 32 A CB 1.481 20.485 19.000 0.007 0.000 1.274 32 A HN 1.502 9.652 8.150 -0.000 0.000 0.410 33 A N 1.015 123.866 122.820 0.051 0.000 2.475 33 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 33 A C -1.308 176.309 177.584 0.054 0.000 1.059 33 A CA -0.489 51.574 52.037 0.043 0.000 0.710 33 A CB 1.300 20.321 19.000 0.035 0.000 1.288 33 A HN 1.768 9.918 8.150 -0.000 0.000 0.408 34 L N 2.178 123.414 121.223 0.021 0.000 2.289 34 L HA 0.690 5.030 4.340 -0.000 0.000 0.285 34 L C 0.482 177.377 176.870 0.042 0.000 1.049 34 L CA 0.240 55.087 54.840 0.013 0.000 0.804 34 L CB 1.529 43.583 42.059 -0.009 0.000 1.195 34 L HN 0.808 9.038 8.230 -0.000 0.000 0.428 35 S N 1.742 117.492 115.700 0.083 0.000 2.617 35 S HA 0.356 4.826 4.470 -0.000 0.000 0.283 35 S C 1.072 175.707 174.600 0.057 0.000 1.189 35 S CA -0.073 58.190 58.200 0.105 0.000 1.036 35 S CB 1.319 64.668 63.200 0.249 0.000 1.014 35 S HN 0.820 9.130 8.310 -0.000 0.000 0.522 36 S N 0.228 115.958 115.700 0.050 0.000 2.442 36 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 36 S C 0.959 175.582 174.600 0.038 0.000 1.007 36 S CA 1.057 59.279 58.200 0.037 0.000 0.965 36 S CB -0.808 62.414 63.200 0.037 0.000 0.773 36 S HN 0.909 9.219 8.310 -0.000 0.000 0.504 37 D N 0.534 120.967 120.400 0.055 0.000 2.325 37 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 37 D C 1.095 177.417 176.300 0.036 0.000 1.096 37 D CA 0.324 54.353 54.000 0.049 0.000 0.844 37 D CB -0.612 40.225 40.800 0.062 0.000 0.925 37 D HN 0.586 8.956 8.370 -0.000 0.000 0.513 38 G N 0.314 109.127 108.800 0.023 0.000 2.255 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.239 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.239 38 G C -0.176 174.694 174.900 -0.051 0.000 1.083 38 G CA -0.342 44.751 45.100 -0.011 0.000 0.826 38 G HN 0.473 8.763 8.290 -0.000 0.000 0.493 39 R N -1.283 119.168 120.500 -0.082 0.000 2.836 39 R HA 0.800 5.140 4.340 -0.000 0.000 0.269 39 R C -0.579 175.484 176.300 -0.395 0.000 1.010 39 R CA -1.010 54.926 56.100 -0.272 0.000 0.930 39 R CB 1.811 31.919 30.300 -0.320 0.000 1.218 39 R HN 0.180 8.450 8.270 -0.000 0.000 0.473 40 I N 1.770 121.970 120.570 -0.617 0.000 2.498 40 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 40 I C -1.191 174.491 176.117 -0.725 0.000 1.032 40 I CA -0.596 60.427 61.300 -0.462 0.000 1.073 40 I CB 1.600 39.467 38.000 -0.222 0.000 1.251 40 I HN 0.353 8.563 8.210 -0.000 0.000 0.426 41 F N 3.173 123.109 119.950 -0.024 0.000 2.495 41 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 41 F C 0.638 176.427 175.800 -0.018 0.000 1.103 41 F CA -0.576 57.412 58.000 -0.020 0.000 0.949 41 F CB 2.262 41.249 39.000 -0.022 0.000 1.142 41 F HN 0.373 8.673 8.300 -0.000 0.000 0.457 42 T N -0.653 113.989 114.554 0.145 0.000 2.927 42 T HA 0.985 5.335 4.350 -0.000 0.000 0.286 42 T C -0.326 174.420 174.700 0.077 0.000 1.040 42 T CA -0.893 61.254 62.100 0.078 0.000 1.010 42 T CB 1.979 70.866 68.868 0.032 0.000 1.177 42 T HN 1.024 9.264 8.240 -0.000 0.000 0.546 43 G N -0.687 108.142 108.800 0.049 0.000 2.489 43 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 43 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 43 G C -1.994 172.927 174.900 0.035 0.000 1.487 43 G CA -0.602 44.521 45.100 0.038 0.000 0.795 43 G HN 0.870 9.160 8.290 -0.000 0.000 0.513 44 V N 1.490 121.423 119.914 0.031 0.000 2.914 44 V HA 0.511 4.631 4.120 -0.000 0.000 0.314 44 V C 0.076 176.228 176.094 0.097 0.000 1.084 44 V CA -1.201 61.133 62.300 0.058 0.000 0.963 44 V CB 2.001 33.846 31.823 0.037 0.000 1.025 44 V HN 1.014 9.204 8.190 -0.000 0.000 0.432 45 N N 2.278 121.062 118.700 0.139 0.000 2.371 45 N HA 0.203 4.943 4.740 -0.000 0.000 0.243 45 N C -0.908 174.762 175.510 0.266 0.000 1.287 45 N CA -0.127 53.020 53.050 0.163 0.000 0.911 45 N CB 1.569 40.146 38.487 0.151 0.000 1.142 45 N HN 0.316 8.696 8.380 -0.000 0.000 0.451 46 V N 1.650 121.698 119.914 0.222 0.000 2.385 46 V HA 0.119 4.239 4.120 -0.000 0.000 0.277 46 V C -0.848 175.346 176.094 0.167 0.000 1.012 46 V CA -0.870 61.587 62.300 0.262 0.000 0.832 46 V CB -0.180 31.762 31.823 0.198 0.000 1.028 46 V HN 0.680 8.870 8.190 -0.000 0.000 0.436 47 Y N 4.986 125.315 120.300 0.049 0.000 2.526 47 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 47 Y C 0.057 176.018 175.900 0.103 0.000 1.156 47 Y CA 0.688 58.811 58.100 0.039 0.000 1.419 47 Y CB 0.212 38.661 38.460 -0.018 0.000 1.250 47 Y HN 0.715 8.995 8.280 -0.000 0.000 0.540 48 H N 6.923 125.405 119.070 -0.979 0.000 3.112 48 H HA 0.039 4.595 4.556 -0.000 0.000 0.347 48 H C -0.156 174.709 175.328 -0.771 0.000 1.188 48 H CA -0.484 55.061 56.048 -0.839 0.000 1.240 48 H CB 0.810 30.319 29.762 -0.421 0.000 1.920 48 H HN 0.750 9.030 8.280 -0.000 0.000 0.535 49 F N 2.086 121.498 119.950 -0.895 0.000 2.333 49 F HA -0.094 4.433 4.527 0.000 0.000 0.300 49 F C 1.833 177.546 175.800 -0.145 0.000 1.083 49 F CA 1.296 59.050 58.000 -0.410 0.000 1.395 49 F CB -0.642 38.182 39.000 -0.293 0.000 1.056 49 F HN 0.387 8.687 8.300 -0.000 0.000 0.529 50 T N -2.651 111.510 114.554 -0.654 0.000 3.160 50 T HA 0.393 4.743 4.350 -0.000 0.000 0.257 50 T C 1.367 175.972 174.700 -0.159 0.000 1.147 50 T CA 0.337 62.216 62.100 -0.368 0.000 1.064 50 T CB -0.612 68.020 68.868 -0.394 0.000 0.949 50 T HN 1.100 9.340 8.240 -0.000 0.000 0.526 51 G N 0.477 109.196 108.800 -0.136 0.000 2.392 51 G HA2 0.099 4.059 3.960 -0.000 0.000 0.215 51 G HA3 0.099 4.059 3.960 -0.000 0.000 0.215 51 G C 0.260 175.112 174.900 -0.080 0.000 1.097 51 G CA -0.482 44.568 45.100 -0.083 0.000 0.840 51 G HN 0.893 9.183 8.290 -0.000 0.000 0.492 52 G N 0.672 109.413 108.800 -0.098 0.000 2.391 52 G HA2 0.472 4.432 3.960 -0.000 0.000 0.234 52 G HA3 0.472 4.432 3.960 -0.000 0.000 0.234 52 G C -1.161 173.732 174.900 -0.011 0.000 1.284 52 G CA -0.038 45.027 45.100 -0.058 0.000 0.873 52 G HN 0.376 8.666 8.290 -0.000 0.000 0.549 53 P HA 0.147 4.567 4.420 -0.000 0.000 0.271 53 P C 0.383 177.716 177.300 0.056 0.000 1.216 53 P CA -0.456 62.659 63.100 0.025 0.000 0.776 53 P CB 0.731 32.443 31.700 0.020 0.000 0.881 54 C N 2.122 121.455 119.300 0.055 0.000 2.745 54 C HA 0.195 4.655 4.460 -0.000 0.000 0.387 54 C C 2.565 177.594 174.990 0.065 0.000 1.312 54 C CA 0.571 59.630 59.018 0.068 0.000 2.204 54 C CB -0.465 27.310 27.740 0.058 0.000 2.686 54 C HN 0.748 8.978 8.230 -0.000 0.000 0.705 55 A N 0.841 123.703 122.820 0.070 0.000 1.948 55 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 55 A C 1.909 179.523 177.584 0.049 0.000 1.177 55 A CA 2.102 54.176 52.037 0.062 0.000 0.636 55 A CB -0.554 18.483 19.000 0.061 0.000 0.815 55 A HN 0.945 9.095 8.150 -0.000 0.000 0.449 56 E N 0.053 120.280 120.200 0.046 0.000 2.110 56 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 56 E C 1.874 178.497 176.600 0.039 0.000 0.988 56 E CA 1.177 57.601 56.400 0.040 0.000 0.804 56 E CB -0.296 29.427 29.700 0.039 0.000 0.745 56 E HN 0.673 9.033 8.360 -0.000 0.000 0.458 57 L N -0.168 121.077 121.223 0.037 0.000 2.156 57 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 57 L C 2.201 179.085 176.870 0.023 0.000 1.095 57 L CA 0.437 55.295 54.840 0.030 0.000 0.770 57 L CB -0.363 41.711 42.059 0.024 0.000 0.914 57 L HN 0.068 8.298 8.230 -0.000 0.000 0.439 58 V N -0.402 119.529 119.914 0.028 0.000 2.343 58 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 58 V C 2.515 178.621 176.094 0.021 0.000 1.051 58 V CA 1.463 63.776 62.300 0.023 0.000 1.036 58 V CB -0.282 31.560 31.823 0.032 0.000 0.654 58 V HN 0.183 8.373 8.190 -0.000 0.000 0.451 59 V N -0.448 119.485 119.914 0.033 0.000 2.287 59 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 59 V C 2.393 178.486 176.094 -0.000 0.000 1.053 59 V CA 1.914 64.239 62.300 0.042 0.000 1.027 59 V CB -0.581 31.275 31.823 0.056 0.000 0.646 59 V HN 0.397 8.587 8.190 -0.000 0.000 0.447 60 L N 0.854 122.081 121.223 0.007 0.000 2.083 60 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 60 L C 2.488 179.341 176.870 -0.028 0.000 1.083 60 L CA 2.312 57.160 54.840 0.013 0.000 0.752 60 L CB -1.437 40.665 42.059 0.073 0.000 0.899 60 L HN 0.370 8.600 8.230 -0.000 0.000 0.433 61 G N -2.514 106.268 108.800 -0.030 0.000 2.421 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 61 G C 1.539 176.389 174.900 -0.085 0.000 1.143 61 G CA 1.044 46.116 45.100 -0.047 0.000 0.784 61 G HN 0.366 8.656 8.290 -0.000 0.000 0.541 62 T N 1.565 116.066 114.554 -0.088 0.000 2.812 62 T HA 0.095 4.445 4.350 -0.000 0.000 0.264 62 T C 2.847 177.326 174.700 -0.369 0.000 1.042 62 T CA 1.260 63.297 62.100 -0.105 0.000 1.140 62 T CB -0.282 68.597 68.868 0.019 0.000 0.870 62 T HN 0.328 8.568 8.240 -0.000 0.000 0.445 63 A N 1.608 124.079 122.820 -0.581 0.000 1.902 63 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 63 A C 2.639 179.882 177.584 -0.568 0.000 1.181 63 A CA 1.872 53.243 52.037 -1.110 0.000 0.623 63 A CB -1.131 17.457 19.000 -0.687 0.000 0.818 63 A HN 0.499 8.649 8.150 -0.000 0.000 0.443 64 A N -0.181 122.474 122.820 -0.275 0.000 1.933 64 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 64 A C 2.459 179.959 177.584 -0.139 0.000 1.175 64 A CA 1.985 53.932 52.037 -0.151 0.000 0.628 64 A CB -0.968 17.983 19.000 -0.082 0.000 0.814 64 A HN 1.122 9.272 8.150 -0.000 0.000 0.444 65 A N -0.585 122.150 122.820 -0.142 0.000 2.070 65 A HA 0.232 4.552 4.320 -0.000 0.000 0.220 65 A C 2.096 179.634 177.584 -0.077 0.000 1.159 65 A CA 1.754 53.738 52.037 -0.088 0.000 0.656 65 A CB -0.564 18.399 19.000 -0.062 0.000 0.800 65 A HN 1.108 9.258 8.150 -0.000 0.000 0.453 66 A N -1.987 120.748 122.820 -0.141 0.000 2.345 66 A HA 0.559 4.879 4.320 -0.000 0.000 0.225 66 A C 1.281 178.841 177.584 -0.040 0.000 1.243 66 A CA 0.962 52.967 52.037 -0.053 0.000 0.875 66 A CB -0.793 18.230 19.000 0.037 0.000 0.929 66 A HN 1.951 10.101 8.150 -0.000 0.000 0.502 67 A N -1.594 121.180 122.820 -0.077 0.000 2.791 67 A HA -0.080 4.240 4.320 -0.000 0.000 0.292 67 A C 1.562 179.132 177.584 -0.023 0.000 1.487 67 A CA 1.251 53.264 52.037 -0.040 0.000 0.760 67 A CB -2.026 16.970 19.000 -0.007 0.000 1.031 67 A HN 1.861 10.011 8.150 -0.000 0.000 0.503 68 A N -1.291 121.476 122.820 -0.087 0.000 2.119 68 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 68 A C 2.822 180.426 177.584 0.035 0.000 1.153 68 A CA 2.019 54.045 52.037 -0.018 0.000 0.692 68 A CB -0.819 18.068 19.000 -0.189 0.000 0.799 68 A HN 2.833 10.982 8.150 -0.000 0.000 0.458 69 G N -0.313 108.506 108.800 0.032 0.000 5.431 69 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.322 69 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.322 69 G C 0.143 175.138 174.900 0.158 0.000 1.370 69 G CA 0.482 45.626 45.100 0.073 0.000 0.963 69 G HN 0.620 8.910 8.290 -0.000 0.000 0.797 70 N N 1.021 119.794 118.700 0.123 0.000 2.399 70 N HA 0.600 5.340 4.740 -0.000 0.000 0.280 70 N C -0.462 175.056 175.510 0.013 0.000 1.008 70 N CA -0.324 52.814 53.050 0.148 0.000 0.894 70 N CB 1.563 40.112 38.487 0.104 0.000 1.273 70 N HN 0.458 8.838 8.380 -0.000 0.000 0.486 71 L N 1.260 122.359 121.223 -0.207 0.000 2.292 71 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 71 L C 1.702 178.500 176.870 -0.120 0.000 1.065 71 L CA -0.270 54.413 54.840 -0.262 0.000 0.806 71 L CB 1.286 43.010 42.059 -0.558 0.000 1.175 71 L HN 0.637 8.867 8.230 -0.000 0.000 0.431 72 T N -2.404 112.121 114.554 -0.049 0.000 2.990 72 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 72 T C 0.311 175.004 174.700 -0.011 0.000 1.039 72 T CA -0.204 61.889 62.100 -0.013 0.000 1.036 72 T CB 0.287 69.156 68.868 0.002 0.000 0.994 72 T HN 0.520 8.760 8.240 -0.000 0.000 0.489 73 C N 0.247 119.536 119.300 -0.019 0.000 2.985 73 C HA 0.827 5.287 4.460 -0.000 0.000 0.332 73 C C -1.638 173.346 174.990 -0.011 0.000 1.164 73 C CA -1.140 57.873 59.018 -0.009 0.000 1.347 73 C CB 0.974 28.712 27.740 -0.004 0.000 1.764 73 C HN 0.689 8.919 8.230 -0.000 0.000 0.489 74 I N 4.109 124.677 120.570 -0.003 0.000 2.894 74 I HA 0.854 5.024 4.170 -0.000 0.000 0.302 74 I C -1.336 174.786 176.117 0.009 0.000 1.188 74 I CA -0.399 60.903 61.300 0.003 0.000 1.014 74 I CB 2.038 40.039 38.000 0.001 0.000 1.242 74 I HN 0.594 8.804 8.210 -0.000 0.000 0.430 75 V N 5.748 125.669 119.914 0.013 0.000 3.087 75 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 75 V C -1.291 174.815 176.094 0.019 0.000 1.187 75 V CA -0.126 62.183 62.300 0.014 0.000 0.999 75 V CB 2.095 33.924 31.823 0.010 0.000 1.049 75 V HN 0.915 9.105 8.190 -0.000 0.000 0.431 76 A N 5.966 128.798 122.820 0.021 0.000 2.365 76 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 76 A C -1.349 176.248 177.584 0.023 0.000 1.091 76 A CA -0.601 51.452 52.037 0.025 0.000 0.763 76 A CB 1.386 20.404 19.000 0.030 0.000 1.248 76 A HN 0.659 8.809 8.150 -0.000 0.000 0.442 77 I N 2.159 122.743 120.570 0.024 0.000 2.466 77 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 77 I C 0.819 176.951 176.117 0.025 0.000 1.026 77 I CA -0.247 61.066 61.300 0.021 0.000 1.078 77 I CB 1.084 39.095 38.000 0.017 0.000 1.249 77 I HN 0.791 9.001 8.210 -0.000 0.000 0.429 78 G N 5.145 113.958 108.800 0.022 0.000 2.503 78 G HA2 0.260 4.220 3.960 -0.000 0.000 0.257 78 G HA3 0.260 4.220 3.960 -0.000 0.000 0.257 78 G C 0.290 175.204 174.900 0.022 0.000 1.214 78 G CA -0.401 44.713 45.100 0.024 0.000 0.839 78 G HN 0.745 9.035 8.290 -0.000 0.000 0.559 79 N N -0.421 118.294 118.700 0.025 0.000 2.263 79 N HA 0.008 4.748 4.740 -0.000 0.000 0.239 79 N C 0.272 175.791 175.510 0.015 0.000 1.317 79 N CA 0.157 53.221 53.050 0.023 0.000 0.909 79 N CB 0.029 38.534 38.487 0.030 0.000 1.171 79 N HN 0.761 9.141 8.380 -0.000 0.000 0.492 80 E N -1.263 118.945 120.200 0.013 0.000 2.328 80 E HA -0.287 4.063 4.350 -0.000 0.000 0.233 80 E C -0.744 175.860 176.600 0.007 0.000 1.219 80 E CA 0.584 56.990 56.400 0.009 0.000 0.717 80 E CB -1.740 27.963 29.700 0.005 0.000 1.210 80 E HN 0.680 9.040 8.360 -0.000 0.000 0.381 81 N N -1.489 117.216 118.700 0.008 0.000 2.741 81 N HA -0.239 4.501 4.740 -0.000 0.000 0.250 81 N C 0.577 176.091 175.510 0.007 0.000 1.115 81 N CA 1.527 54.581 53.050 0.007 0.000 0.724 81 N CB -0.895 37.595 38.487 0.005 0.000 1.090 81 N HN 0.497 8.877 8.380 -0.000 0.000 0.558 82 R N 0.652 121.157 120.500 0.008 0.000 2.236 82 R HA 0.103 4.443 4.340 -0.000 0.000 0.208 82 R C 1.676 177.981 176.300 0.008 0.000 1.036 82 R CA 0.872 56.977 56.100 0.007 0.000 1.001 82 R CB -0.038 30.267 30.300 0.008 0.000 0.896 82 R HN 0.469 8.739 8.270 -0.000 0.000 0.464 83 G N 1.389 110.194 108.800 0.009 0.000 2.553 83 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.242 83 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.242 83 G C -0.117 174.789 174.900 0.011 0.000 1.277 83 G CA -0.509 44.596 45.100 0.009 0.000 0.910 83 G HN 0.164 8.454 8.290 -0.000 0.000 0.576 84 I N 1.191 121.767 120.570 0.010 0.000 2.598 84 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 84 I C 0.649 176.774 176.117 0.013 0.000 1.140 84 I CA 0.238 61.546 61.300 0.012 0.000 1.420 84 I CB 0.245 38.251 38.000 0.010 0.000 1.387 84 I HN 0.336 8.546 8.210 -0.000 0.000 0.553 85 L N 5.989 127.222 121.223 0.017 0.000 2.313 85 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 85 L C 0.300 177.181 176.870 0.019 0.000 1.013 85 L CA -0.460 54.391 54.840 0.018 0.000 0.816 85 L CB 1.690 43.763 42.059 0.022 0.000 1.236 85 L HN 0.535 8.765 8.230 -0.000 0.000 0.419 86 S N 4.274 119.984 115.700 0.018 0.000 2.549 86 S HA 0.292 4.762 4.470 -0.000 0.000 0.279 86 S C -2.046 172.568 174.600 0.023 0.000 1.321 86 S CA -1.035 57.176 58.200 0.019 0.000 1.054 86 S CB 0.499 63.709 63.200 0.017 0.000 0.899 86 S HN 0.373 8.683 8.310 -0.000 0.000 0.497 87 P HA 0.101 4.521 4.420 -0.000 0.000 0.266 87 P C 0.478 177.795 177.300 0.027 0.000 1.195 87 P CA -0.438 62.678 63.100 0.028 0.000 0.768 87 P CB -0.315 31.401 31.700 0.028 0.000 0.838 88 C N 0.969 120.287 119.300 0.031 0.000 2.705 88 C HA 0.429 4.889 4.460 -0.000 0.000 0.348 88 C C 2.382 177.388 174.990 0.027 0.000 1.386 88 C CA 0.371 59.407 59.018 0.030 0.000 2.361 88 C CB -0.801 26.961 27.740 0.036 0.000 2.486 88 C HN 0.738 8.968 8.230 -0.000 0.000 0.728 89 G N -0.008 108.807 108.800 0.025 0.000 2.440 89 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 89 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 89 G C 1.780 176.693 174.900 0.022 0.000 1.154 89 G CA 0.960 46.073 45.100 0.022 0.000 0.767 89 G HN 0.976 9.266 8.290 -0.000 0.000 0.552 90 R N -0.424 120.090 120.500 0.023 0.000 2.073 90 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 90 R C 2.585 178.899 176.300 0.022 0.000 1.134 90 R CA 1.845 57.958 56.100 0.021 0.000 0.952 90 R CB -0.738 29.575 30.300 0.022 0.000 0.850 90 R HN 0.356 8.626 8.270 -0.000 0.000 0.433 91 C N 0.376 119.693 119.300 0.027 0.000 2.429 91 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 91 C C 2.652 177.661 174.990 0.031 0.000 1.262 91 C CA 0.745 59.782 59.018 0.031 0.000 1.733 91 C CB -0.999 26.762 27.740 0.034 0.000 2.010 91 C HN 0.545 8.775 8.230 -0.000 0.000 0.483 92 R N 0.340 120.857 120.500 0.028 0.000 2.091 92 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 92 R C 2.258 178.572 176.300 0.024 0.000 1.136 92 R CA 1.730 57.846 56.100 0.026 0.000 0.959 92 R CB -0.413 29.901 30.300 0.022 0.000 0.856 92 R HN 0.484 8.754 8.270 -0.000 0.000 0.437 93 Q N 0.656 120.468 119.800 0.020 0.000 2.050 93 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 93 Q C 2.025 178.034 176.000 0.014 0.000 0.980 93 Q CA 1.670 57.482 55.803 0.014 0.000 0.840 93 Q CB -0.109 28.635 28.738 0.011 0.000 0.898 93 Q HN 0.143 8.413 8.270 -0.000 0.000 0.424 94 V N 0.524 120.448 119.914 0.017 0.000 2.343 94 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 94 V C 2.325 178.437 176.094 0.030 0.000 1.051 94 V CA 1.784 64.094 62.300 0.016 0.000 1.036 94 V CB -0.676 31.159 31.823 0.020 0.000 0.654 94 V HN 0.359 8.549 8.190 -0.000 0.000 0.451 95 L N -0.786 120.468 121.223 0.051 0.000 2.017 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 95 L C 2.483 179.394 176.870 0.068 0.000 1.073 95 L CA 1.327 56.218 54.840 0.085 0.000 0.745 95 L CB -0.655 41.448 42.059 0.073 0.000 0.894 95 L HN 0.339 8.569 8.230 -0.000 0.000 0.432 96 L N -0.048 121.199 121.223 0.040 0.000 2.042 96 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 96 L C 1.984 178.860 176.870 0.009 0.000 1.076 96 L CA 1.982 56.838 54.840 0.027 0.000 0.749 96 L CB -0.674 41.396 42.059 0.018 0.000 0.893 96 L HN 0.218 8.448 8.230 -0.000 0.000 0.432 97 D N -0.961 119.436 120.400 -0.005 0.000 2.194 97 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 97 D C 2.230 178.490 176.300 -0.068 0.000 0.964 97 D CA 1.346 55.329 54.000 -0.028 0.000 0.846 97 D CB 0.097 40.882 40.800 -0.025 0.000 0.962 97 D HN 0.388 8.758 8.370 -0.000 0.000 0.490 98 L N -0.738 120.426 121.223 -0.098 0.000 2.470 98 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 98 L C 0.369 176.936 176.870 -0.504 0.000 1.071 98 L CA 0.491 55.172 54.840 -0.266 0.000 0.850 98 L CB 0.431 42.333 42.059 -0.261 0.000 1.040 98 L HN 0.030 8.260 8.230 -0.000 0.000 0.475 99 H N -0.121 118.947 119.070 -0.004 0.000 2.439 99 H HA 0.197 4.753 4.556 -0.000 0.000 0.228 99 H C -1.852 173.478 175.328 0.004 0.000 1.423 99 H CA -1.309 54.739 56.048 0.000 0.000 1.386 99 H CB 0.825 30.589 29.762 0.003 0.000 1.641 99 H HN -0.015 8.265 8.280 -0.000 0.000 0.508 100 P HA -0.098 4.322 4.420 -0.000 0.000 0.221 100 P C 1.586 178.917 177.300 0.052 0.000 1.145 100 P CA 0.991 64.119 63.100 0.046 0.000 0.795 100 P CB 0.068 31.779 31.700 0.020 0.000 0.775 101 G N -0.678 108.162 108.800 0.066 0.000 2.920 101 G HA2 0.032 3.992 3.960 -0.000 0.000 0.208 101 G HA3 0.032 3.992 3.960 -0.000 0.000 0.208 101 G C 0.615 175.545 174.900 0.049 0.000 1.159 101 G CA -0.265 44.866 45.100 0.052 0.000 0.784 101 G HN 0.285 8.575 8.290 -0.000 0.000 0.535 102 I N 0.467 121.074 120.570 0.062 0.000 2.638 102 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 102 I C -0.155 175.979 176.117 0.027 0.000 1.088 102 I CA -0.466 60.857 61.300 0.039 0.000 1.397 102 I CB 0.904 38.930 38.000 0.042 0.000 1.414 102 I HN -0.065 8.145 8.210 -0.000 0.000 0.566 103 K N 5.533 125.942 120.400 0.016 0.000 2.156 103 K HA 0.706 5.026 4.320 -0.000 0.000 0.254 103 K C -1.026 175.581 176.600 0.012 0.000 0.950 103 K CA -0.756 55.539 56.287 0.014 0.000 0.849 103 K CB 1.840 34.346 32.500 0.010 0.000 1.100 103 K HN 0.609 8.859 8.250 -0.000 0.000 0.434 104 A N 2.832 125.660 122.820 0.014 0.000 2.342 104 A HA 0.528 4.848 4.320 -0.000 0.000 0.323 104 A C -0.462 177.129 177.584 0.011 0.000 1.125 104 A CA -0.821 51.224 52.037 0.013 0.000 0.785 104 A CB 0.361 19.372 19.000 0.017 0.000 1.221 104 A HN 0.717 8.867 8.150 -0.000 0.000 0.463 105 I N 3.026 123.602 120.570 0.010 0.000 2.352 105 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 105 I C 0.145 176.268 176.117 0.011 0.000 1.036 105 I CA -0.178 61.128 61.300 0.009 0.000 1.336 105 I CB 0.931 38.935 38.000 0.007 0.000 1.407 105 I HN 0.556 8.766 8.210 -0.000 0.000 0.497 106 V N 2.993 122.913 119.914 0.010 0.000 3.158 106 V HA 0.561 4.681 4.120 -0.000 0.000 0.311 106 V C -0.523 175.576 176.094 0.009 0.000 1.181 106 V CA -1.266 61.040 62.300 0.010 0.000 1.054 106 V CB 1.873 33.703 31.823 0.011 0.000 1.085 106 V HN 0.543 8.733 8.190 -0.000 0.000 0.446 107 K N 1.871 122.276 120.400 0.009 0.000 2.234 107 K HA 0.372 4.692 4.320 -0.000 0.000 0.282 107 K C -0.493 176.111 176.600 0.007 0.000 1.039 107 K CA -0.362 55.930 56.287 0.007 0.000 0.928 107 K CB 0.763 33.267 32.500 0.007 0.000 1.039 107 K HN 0.987 9.237 8.250 -0.000 0.000 0.470 108 D N 0.766 121.170 120.400 0.006 0.000 2.398 108 D HA -0.068 4.572 4.640 -0.000 0.000 0.264 108 D C 0.967 177.271 176.300 0.005 0.000 1.263 108 D CA -0.350 53.653 54.000 0.005 0.000 1.037 108 D CB 0.239 41.042 40.800 0.005 0.000 1.101 108 D HN 0.365 8.735 8.370 -0.000 0.000 0.551 109 S N -1.297 114.406 115.700 0.005 0.000 2.419 109 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 109 S C 0.879 175.481 174.600 0.004 0.000 1.016 109 S CA 1.038 59.240 58.200 0.004 0.000 0.974 109 S CB -0.394 62.808 63.200 0.004 0.000 0.786 109 S HN 0.486 8.796 8.310 -0.000 0.000 0.492 110 D N 1.025 121.428 120.400 0.004 0.000 2.339 110 D HA 0.262 4.902 4.640 -0.000 0.000 0.217 110 D C 1.456 177.758 176.300 0.003 0.000 1.050 110 D CA 0.764 54.766 54.000 0.003 0.000 0.856 110 D CB 0.070 40.872 40.800 0.003 0.000 0.922 110 D HN 0.609 8.979 8.370 -0.000 0.000 0.518 111 G N 0.853 109.655 108.800 0.004 0.000 2.143 111 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 111 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 111 G C 0.264 175.167 174.900 0.004 0.000 0.981 111 G CA -0.203 44.899 45.100 0.004 0.000 0.665 111 G HN 0.181 8.471 8.290 -0.000 0.000 0.528 112 Q N 0.619 120.421 119.800 0.004 0.000 2.222 112 Q HA 0.423 4.763 4.340 -0.000 0.000 0.252 112 Q C -2.264 173.739 176.000 0.004 0.000 0.926 112 Q CA -1.966 53.839 55.803 0.004 0.000 0.899 112 Q CB 1.708 30.448 28.738 0.003 0.000 1.250 112 Q HN 0.277 8.547 8.270 -0.000 0.000 0.441 113 P HA -0.022 4.398 4.420 -0.000 0.000 0.265 113 P C -0.396 176.906 177.300 0.004 0.000 1.193 113 P CA 0.302 63.404 63.100 0.004 0.000 0.765 113 P CB 0.640 32.342 31.700 0.003 0.000 0.823 114 T N 1.247 115.804 114.554 0.005 0.000 2.993 114 T HA 0.586 4.936 4.350 -0.000 0.000 0.312 114 T C -1.300 173.404 174.700 0.006 0.000 1.115 114 T CA -0.568 61.535 62.100 0.005 0.000 1.027 114 T CB 0.750 69.621 68.868 0.005 0.000 1.116 114 T HN 0.350 8.590 8.240 -0.000 0.000 0.464 115 A N 3.645 126.469 122.820 0.006 0.000 2.260 115 A HA 0.722 5.042 4.320 -0.000 0.000 0.308 115 A C 0.147 177.735 177.584 0.008 0.000 1.254 115 A CA -0.510 51.531 52.037 0.007 0.000 0.874 115 A CB 0.059 19.063 19.000 0.005 0.000 1.153 115 A HN 1.348 9.498 8.150 -0.000 0.000 0.527 116 V N 1.018 120.938 119.914 0.009 0.000 2.680 116 V HA 0.895 5.015 4.120 -0.000 0.000 0.309 116 V C 0.519 176.620 176.094 0.013 0.000 1.052 116 V CA -0.278 62.029 62.300 0.010 0.000 0.908 116 V CB 1.103 32.932 31.823 0.010 0.000 1.001 116 V HN 1.259 9.449 8.190 -0.000 0.000 0.431 117 G N 2.066 110.874 108.800 0.013 0.000 2.414 117 G HA2 0.258 4.218 3.960 -0.000 0.000 0.236 117 G HA3 0.258 4.218 3.960 -0.000 0.000 0.236 117 G C 0.494 175.405 174.900 0.018 0.000 1.293 117 G CA 0.198 45.308 45.100 0.016 0.000 0.869 117 G HN 1.067 9.357 8.290 -0.000 0.000 0.556 118 I N 1.611 122.195 120.570 0.022 0.000 2.335 118 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 118 I C 2.715 178.844 176.117 0.020 0.000 1.129 118 I CA 1.311 62.626 61.300 0.024 0.000 1.402 118 I CB -0.097 37.923 38.000 0.033 0.000 1.069 118 I HN 0.625 8.835 8.210 -0.000 0.000 0.424 119 R N 0.273 120.784 120.500 0.018 0.000 2.120 119 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 119 R C 1.971 178.279 176.300 0.013 0.000 1.123 119 R CA 1.338 57.447 56.100 0.015 0.000 0.975 119 R CB -0.411 29.896 30.300 0.013 0.000 0.866 119 R HN 0.465 8.735 8.270 -0.000 0.000 0.446 120 E N 0.639 120.847 120.200 0.013 0.000 2.265 120 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 120 E C 1.720 178.327 176.600 0.012 0.000 0.996 120 E CA 0.891 57.298 56.400 0.011 0.000 0.832 120 E CB 0.048 29.755 29.700 0.011 0.000 0.756 120 E HN 0.436 8.796 8.360 -0.000 0.000 0.491 121 L N -0.064 121.167 121.223 0.014 0.000 2.567 121 L HA 0.113 4.453 4.340 -0.000 0.000 0.225 121 L C 1.022 177.901 176.870 0.014 0.000 1.119 121 L CA 0.151 55.000 54.840 0.014 0.000 0.871 121 L CB 0.285 42.354 42.059 0.016 0.000 1.036 121 L HN -0.045 8.185 8.230 -0.000 0.000 0.459 122 L N 1.833 123.063 121.223 0.013 0.000 2.637 122 L HA 0.329 4.669 4.340 -0.000 0.000 0.241 122 L C -2.145 174.731 176.870 0.010 0.000 1.398 122 L CA -1.390 53.457 54.840 0.012 0.000 0.895 122 L CB 0.728 42.795 42.059 0.012 0.000 1.183 122 L HN -0.052 8.178 8.230 -0.000 0.000 0.497 123 P HA 0.198 4.618 4.420 -0.000 0.000 0.274 123 P C 0.111 177.415 177.300 0.007 0.000 1.237 123 P CA -0.193 62.912 63.100 0.008 0.000 0.793 123 P CB 1.061 32.766 31.700 0.008 0.000 0.977 124 S N 0.000 115.704 115.700 0.006 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.203 58.200 0.006 0.000 1.107 124 S CB 0.000 63.203 63.200 0.005 0.000 0.593 124 S HN 0.000 8.310 8.310 -0.000 0.000 0.517