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 1szv_90_A DATA FIRST_RESID 1 DATA SEQUENCE MLRPKALTQV LSQANTGGVQ STLLLNNEGS LLAYSGYGDT DARVTAAIAS DATA SEQUENCE NIWAAYDRNG NQAFNEDSLK FILMDCMEGR VAITRVANLL LCMYAKETVG DATA SEQUENCE FGMLKAKAQA LVQYLEEPLT QVAAS 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 4.505 4.480 0.042 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 0.348 121.584 121.223 0.021 0.000 3.174 2 L HA 0.259 4.602 4.340 0.005 0.000 0.283 2 L C -0.212 176.658 176.870 -0.001 0.000 1.187 2 L CA -0.096 54.750 54.840 0.009 0.000 1.018 2 L CB 0.640 42.708 42.059 0.014 0.000 1.433 2 L HN -0.134 8.117 8.230 0.034 0.000 0.593 3 R N -1.020 119.476 120.500 -0.007 0.000 2.051 3 R HA 0.148 4.466 4.340 -0.037 0.000 0.218 3 R C -1.013 175.261 176.300 -0.043 0.000 1.188 3 R CA 0.902 56.978 56.100 -0.040 0.000 0.992 3 R CB -1.569 28.681 30.300 -0.083 0.000 0.883 3 R HN 0.095 8.370 8.270 0.007 0.000 0.444 4 P HA 0.112 4.509 4.420 -0.038 0.000 0.318 4 P C -0.224 177.067 177.300 -0.014 0.000 1.309 4 P CA -0.799 62.283 63.100 -0.030 0.000 0.736 4 P CB 0.322 32.008 31.700 -0.024 0.000 1.440 5 K N -0.651 119.744 120.400 -0.008 0.000 3.216 5 K HA -0.017 4.297 4.320 -0.010 0.000 0.277 5 K C -1.014 175.582 176.600 -0.006 0.000 1.246 5 K CA -0.680 55.602 56.287 -0.007 0.000 1.227 5 K CB -2.273 30.224 32.500 -0.005 0.000 1.487 5 K HN 0.260 8.507 8.250 -0.004 0.000 0.341 6 A N -1.593 121.225 122.820 -0.003 0.000 2.459 6 A HA -0.272 4.050 4.320 0.004 0.000 0.685 6 A C -1.546 176.039 177.584 0.002 0.000 0.157 6 A CA 0.662 52.698 52.037 -0.001 0.000 0.058 6 A CB 0.215 19.210 19.000 -0.007 0.000 3.969 6 A HN -0.388 7.668 8.150 -0.004 0.092 0.548 7 L N -0.894 120.332 121.223 0.006 0.000 1.932 7 L HA -0.105 4.243 4.340 0.013 0.000 0.213 7 L C 1.229 178.099 176.870 -0.000 0.000 1.108 7 L CA 2.329 57.174 54.840 0.008 0.000 0.778 7 L CB 0.262 42.329 42.059 0.012 0.000 0.891 7 L HN 0.136 8.370 8.230 0.007 0.000 0.436 8 T N -7.713 106.838 114.554 -0.005 0.000 3.037 8 T HA -0.141 4.201 4.350 -0.012 0.000 0.251 8 T C 1.065 175.750 174.700 -0.025 0.000 1.079 8 T CA 1.528 63.619 62.100 -0.014 0.000 1.067 8 T CB 0.169 69.028 68.868 -0.014 0.000 0.948 8 T HN -0.166 8.072 8.240 -0.003 0.000 0.496 9 Q N 1.790 121.577 119.800 -0.022 0.000 1.956 9 Q HA -0.265 4.055 4.340 -0.033 0.000 0.208 9 Q C 2.548 178.526 176.000 -0.037 0.000 0.998 9 Q CA 3.524 59.309 55.803 -0.029 0.000 0.855 9 Q CB -0.658 28.068 28.738 -0.020 0.000 0.928 9 Q HN 0.112 8.338 8.270 -0.014 0.036 0.418 10 V N -2.045 117.851 119.914 -0.029 0.000 2.759 10 V HA -0.316 3.780 4.120 -0.039 0.000 0.256 10 V C 2.116 178.188 176.094 -0.036 0.000 1.080 10 V CA 3.353 65.633 62.300 -0.034 0.000 1.101 10 V CB -0.389 31.419 31.823 -0.025 0.000 0.698 10 V HN 0.056 8.233 8.190 -0.022 0.000 0.477 11 L N -2.568 118.637 121.223 -0.031 0.000 2.275 11 L HA -0.363 3.970 4.340 -0.013 0.000 0.215 11 L C 0.785 177.624 176.870 -0.053 0.000 1.119 11 L CA 2.893 57.718 54.840 -0.025 0.000 0.790 11 L CB -0.230 41.821 42.059 -0.014 0.000 0.919 11 L HN -0.218 7.868 8.230 -0.026 0.129 0.443 12 S N -2.217 113.432 115.700 -0.086 0.000 2.412 12 S HA -0.134 4.206 4.470 -0.218 0.000 0.223 12 S C 1.780 176.259 174.600 -0.202 0.000 1.048 12 S CA 1.971 60.069 58.200 -0.170 0.000 0.954 12 S CB 0.540 63.654 63.200 -0.142 0.000 0.840 12 S HN -0.525 7.602 8.310 -0.069 0.142 0.503 13 Q N 0.028 119.752 119.800 -0.127 0.000 2.123 13 Q HA -0.026 4.236 4.340 -0.130 0.000 0.196 13 Q C 0.035 175.991 176.000 -0.073 0.000 0.958 13 Q CA 0.523 56.264 55.803 -0.104 0.000 0.841 13 Q CB 0.828 29.523 28.738 -0.071 0.000 0.915 13 Q HN -0.631 7.581 8.270 -0.097 0.000 0.455 14 A N -0.070 122.715 122.820 -0.059 0.000 2.251 14 A HA -0.303 4.045 4.320 -0.044 -0.054 0.283 14 A C -1.506 176.048 177.584 -0.050 0.000 1.415 14 A CA 0.756 52.766 52.037 -0.045 0.000 0.742 14 A CB -1.419 17.566 19.000 -0.026 0.000 1.151 14 A HN 0.026 8.031 8.150 -0.060 0.109 0.354 15 N N -3.309 115.362 118.700 -0.049 0.000 2.467 15 N HA 0.015 4.947 4.740 -0.060 -0.227 0.316 15 N C 1.448 176.935 175.510 -0.039 0.000 0.649 15 N CA 1.170 54.192 53.050 -0.047 0.000 0.731 15 N CB 0.927 39.394 38.487 -0.035 0.000 2.323 15 N HN -0.229 8.124 8.380 -0.045 0.000 1.339 16 T N 0.635 115.169 114.554 -0.033 0.000 2.708 16 T HA -0.102 4.234 4.350 -0.024 0.000 0.266 16 T C 1.486 176.171 174.700 -0.026 0.000 1.037 16 T CA 2.452 64.535 62.100 -0.027 0.000 1.146 16 T CB 0.032 68.885 68.868 -0.025 0.000 0.865 16 T HN 0.016 8.235 8.240 -0.035 0.000 0.435 17 G N 1.848 110.631 108.800 -0.028 0.000 2.910 17 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.206 17 G HA3 -0.189 3.756 3.960 -0.025 0.000 0.206 17 G C -0.480 174.404 174.900 -0.027 0.000 1.406 17 G CA 0.720 45.806 45.100 -0.024 0.000 0.816 17 G HN -0.082 8.189 8.290 -0.031 0.000 0.669 18 G N -2.040 106.740 108.800 -0.033 0.000 5.482 18 G HA2 0.155 4.093 3.960 -0.037 0.000 0.208 18 G HA3 0.155 4.099 3.960 -0.027 0.000 0.208 18 G C -2.291 172.576 174.900 -0.055 0.000 0.756 18 G CA -0.410 44.668 45.100 -0.036 0.000 0.682 18 G HN -0.064 8.205 8.290 -0.034 0.000 0.405 19 V N -2.177 117.693 119.914 -0.072 0.000 3.103 19 V HA 0.561 4.600 4.120 -0.134 0.000 0.311 19 V C -1.915 174.089 176.094 -0.151 0.000 1.322 19 V CA -2.223 60.010 62.300 -0.112 0.000 1.063 19 V CB 3.381 35.160 31.823 -0.073 0.000 1.090 19 V HN -0.699 7.453 8.190 -0.063 0.000 0.462 20 Q N -1.093 118.574 119.800 -0.222 0.000 2.570 20 Q HA 0.398 4.772 4.340 -0.130 -0.111 0.222 20 Q C -0.516 175.434 176.000 -0.083 0.000 0.769 20 Q CA 0.551 56.231 55.803 -0.206 0.000 0.934 20 Q CB 3.699 32.169 28.738 -0.447 0.000 1.309 20 Q HN -0.092 8.030 8.270 -0.247 0.000 0.565 21 S N -1.974 113.692 115.700 -0.057 0.000 2.634 21 S HA 0.344 4.883 4.470 0.114 0.000 0.296 21 S C -1.425 173.232 174.600 0.095 0.000 1.104 21 S CA -1.642 56.624 58.200 0.111 0.000 0.920 21 S CB 2.107 65.483 63.200 0.294 0.000 1.111 21 S HN -0.552 7.644 8.310 -0.190 0.000 0.493 22 T N 0.529 115.147 114.554 0.108 0.000 2.921 22 T HA 0.316 4.703 4.350 0.062 0.000 0.297 22 T C -2.451 172.294 174.700 0.075 0.000 1.013 22 T CA -0.674 61.470 62.100 0.074 0.000 0.990 22 T CB 2.411 71.306 68.868 0.045 0.000 1.023 22 T HN 0.207 8.532 8.240 0.143 0.000 0.447 23 L N 5.012 126.261 121.223 0.044 0.000 2.349 23 L HA 0.395 4.744 4.340 0.015 0.000 0.278 23 L C -3.378 173.489 176.870 -0.004 0.000 0.996 23 L CA -0.419 54.429 54.840 0.014 0.000 0.825 23 L CB 3.512 45.571 42.059 0.000 0.000 1.243 23 L HN 0.893 9.035 8.230 0.039 0.111 0.412 24 L N 5.387 126.604 121.223 -0.010 0.000 2.313 24 L HA 0.404 4.732 4.340 -0.020 0.000 0.283 24 L C -1.964 174.884 176.870 -0.038 0.000 1.013 24 L CA -1.638 53.191 54.840 -0.019 0.000 0.816 24 L CB 2.825 44.880 42.059 -0.006 0.000 1.236 24 L HN 0.201 8.428 8.230 -0.005 0.000 0.419 25 L N 4.218 125.410 121.223 -0.051 0.000 2.276 25 L HA 0.561 5.004 4.340 -0.069 -0.144 0.286 25 L C -1.125 175.701 176.870 -0.073 0.000 1.024 25 L CA -1.306 53.491 54.840 -0.070 0.000 0.826 25 L CB 0.145 42.150 42.059 -0.090 0.000 1.211 25 L HN 0.257 8.459 8.230 -0.048 0.000 0.422 26 N N 4.757 123.418 118.700 -0.065 0.000 2.476 26 N HA 0.123 4.830 4.740 -0.055 0.000 0.275 26 N C -0.244 175.221 175.510 -0.074 0.000 1.190 26 N CA -0.661 52.353 53.050 -0.059 0.000 0.977 26 N CB 1.896 40.356 38.487 -0.044 0.000 1.200 26 N HN -0.195 8.148 8.380 -0.061 0.000 0.515 27 N N -1.867 116.792 118.700 -0.069 0.000 2.681 27 N HA -0.424 4.277 4.740 -0.065 0.000 0.250 27 N C -0.915 174.527 175.510 -0.113 0.000 1.133 27 N CA 1.639 54.644 53.050 -0.076 0.000 0.732 27 N CB -0.622 37.827 38.487 -0.064 0.000 1.107 27 N HN 0.467 8.813 8.380 -0.057 0.000 0.559 28 E N -3.911 116.205 120.200 -0.141 0.000 2.273 28 E HA -0.339 3.859 4.350 -0.253 0.000 0.177 28 E C -1.651 174.804 176.600 -0.241 0.000 1.511 28 E CA 1.439 57.702 56.400 -0.228 0.000 0.675 28 E CB -1.480 28.075 29.700 -0.242 0.000 1.094 28 E HN 0.117 8.356 8.360 -0.119 0.050 0.348 29 G N -0.607 108.075 108.800 -0.196 0.000 4.373 29 G HA2 -0.134 3.712 3.960 -0.189 0.000 0.195 29 G HA3 -0.134 3.737 3.960 -0.148 0.000 0.195 29 G C -0.674 174.160 174.900 -0.111 0.000 1.377 29 G CA -0.377 44.626 45.100 -0.163 0.000 0.858 29 G HN -0.495 7.693 8.290 -0.171 0.000 0.307 30 S N 2.673 118.317 115.700 -0.093 0.000 2.552 30 S HA -0.031 4.399 4.470 -0.067 0.000 0.289 30 S C -1.103 173.452 174.600 -0.077 0.000 1.304 30 S CA 0.243 58.399 58.200 -0.074 0.000 1.063 30 S CB 0.849 64.012 63.200 -0.062 0.000 0.848 30 S HN -0.305 7.947 8.310 -0.096 0.000 0.499 31 L N 6.484 127.662 121.223 -0.075 0.000 2.316 31 L HA 0.281 4.574 4.340 -0.078 0.000 0.280 31 L C -1.750 175.068 176.870 -0.087 0.000 1.006 31 L CA -0.712 54.078 54.840 -0.083 0.000 0.836 31 L CB 1.429 43.434 42.059 -0.091 0.000 1.221 31 L HN -0.009 8.178 8.230 -0.072 0.000 0.418 32 L N 8.256 129.437 121.223 -0.070 0.000 2.343 32 L HA 0.462 4.750 4.340 -0.087 0.000 0.278 32 L C -1.740 175.102 176.870 -0.047 0.000 0.996 32 L CA -0.505 54.298 54.840 -0.063 0.000 0.831 32 L CB 1.589 43.627 42.059 -0.035 0.000 1.232 32 L HN 0.734 8.928 8.230 -0.060 0.000 0.413 33 A N 3.660 126.436 122.820 -0.072 0.000 2.486 33 A HA 0.228 4.562 4.320 0.024 0.000 0.289 33 A C -1.989 175.605 177.584 0.017 0.000 1.176 33 A CA -0.903 51.120 52.037 -0.022 0.000 0.757 33 A CB 3.171 22.127 19.000 -0.073 0.000 1.337 33 A HN 0.001 8.076 8.150 -0.126 0.000 0.423 34 Y N 1.119 121.404 120.300 -0.025 0.000 2.373 34 Y HA 0.261 4.811 4.550 0.000 0.000 0.327 34 Y C -2.225 173.693 175.900 0.031 0.000 1.036 34 Y CA -0.060 58.041 58.100 0.001 0.000 1.265 34 Y CB 1.612 40.073 38.460 0.002 0.000 1.108 34 Y HN 0.413 8.791 8.280 0.165 0.000 0.471 35 S N 3.892 119.695 115.700 0.172 0.000 2.761 35 S HA 0.280 4.903 4.470 0.256 0.000 0.290 35 S C -0.465 174.241 174.600 0.176 0.000 1.222 35 S CA -0.868 57.457 58.200 0.208 0.000 0.954 35 S CB 1.698 65.009 63.200 0.186 0.000 1.281 35 S HN -0.417 7.899 8.310 0.009 0.000 0.527 36 G N 0.966 109.881 108.800 0.193 0.000 2.806 36 G HA2 -0.300 4.015 3.960 0.131 0.000 0.214 36 G HA3 -0.300 3.826 3.960 0.137 -0.083 0.214 36 G C -1.105 173.904 174.900 0.183 0.000 1.331 36 G CA 1.348 46.540 45.100 0.153 0.000 0.807 36 G HN 0.337 8.765 8.290 0.231 0.000 0.644 37 Y N -2.009 118.285 120.300 -0.009 0.000 4.324 37 Y HA -0.309 4.220 4.550 -0.035 0.000 0.224 37 Y C -1.273 174.609 175.900 -0.030 0.000 1.113 37 Y CA 0.701 58.783 58.100 -0.029 0.000 1.887 37 Y CB -1.093 37.343 38.460 -0.039 0.000 1.602 37 Y HN -0.275 8.108 8.280 0.173 0.000 0.654 38 G N -1.937 106.789 108.800 -0.124 0.000 2.507 38 G HA2 -0.139 3.713 3.960 -0.181 0.000 0.225 38 G HA3 -0.139 3.639 3.960 -0.303 0.000 0.225 38 G C -1.705 173.145 174.900 -0.085 0.000 1.078 38 G CA -0.235 44.751 45.100 -0.190 0.000 0.939 38 G HN -0.280 7.953 8.290 -0.019 0.046 0.538 39 D N -3.756 116.626 120.400 -0.029 0.000 1.356 39 D HA -0.046 4.586 4.640 -0.013 0.000 0.782 39 D C -0.360 175.958 176.300 0.030 0.000 0.612 39 D CA 0.697 54.697 54.000 -0.001 0.000 1.278 39 D CB -0.378 40.428 40.800 0.009 0.000 1.260 39 D HN -0.139 8.222 8.370 -0.016 0.000 0.451 40 T N 0.423 115.013 114.554 0.059 0.000 3.031 40 T HA 0.027 4.434 4.350 0.095 0.000 0.236 40 T C 0.389 175.146 174.700 0.095 0.000 1.005 40 T CA 2.103 64.266 62.100 0.105 0.000 1.230 40 T CB 0.445 69.410 68.868 0.162 0.000 0.913 40 T HN -0.272 8.005 8.240 0.062 0.000 0.419 41 D N 0.278 120.710 120.400 0.053 0.000 2.392 41 D HA 0.014 4.571 4.640 -0.139 0.000 0.206 41 D C -0.954 175.274 176.300 -0.120 0.000 1.046 41 D CA -0.282 53.632 54.000 -0.142 0.000 0.865 41 D CB 0.763 41.285 40.800 -0.464 0.000 0.969 41 D HN -0.115 8.307 8.370 0.086 0.000 0.509 42 A N -2.254 120.535 122.820 -0.052 0.000 2.798 42 A HA -0.366 4.004 4.320 -0.061 -0.087 0.282 42 A C 0.172 177.725 177.584 -0.052 0.000 1.464 42 A CA 1.287 53.290 52.037 -0.056 0.000 0.844 42 A CB -1.657 17.305 19.000 -0.063 0.000 1.006 42 A HN 0.198 8.341 8.150 -0.011 0.000 0.577 43 R N -3.661 116.807 120.500 -0.053 0.000 2.249 43 R HA -0.339 3.940 4.340 -0.100 0.000 0.230 43 R C -0.907 175.410 176.300 0.028 0.000 1.121 43 R CA 1.175 57.242 56.100 -0.055 0.000 0.997 43 R CB 0.249 30.505 30.300 -0.073 0.000 0.867 43 R HN -0.255 7.950 8.270 -0.057 0.030 0.465 44 V N -7.934 112.045 119.914 0.109 0.000 5.961 44 V HA -0.337 3.942 4.120 0.264 0.000 0.311 44 V C 0.257 176.476 176.094 0.208 0.000 0.552 44 V CA 0.464 62.879 62.300 0.190 0.000 0.641 44 V CB -1.673 30.191 31.823 0.068 0.000 0.286 44 V HN -0.237 7.964 8.190 0.114 0.057 0.939 45 T N -1.756 112.932 114.554 0.223 0.000 2.774 45 T HA -0.476 3.874 4.350 0.000 0.000 0.264 45 T C 1.142 175.820 174.700 -0.037 0.000 1.037 45 T CA 3.318 65.416 62.100 -0.004 0.000 1.152 45 T CB -0.106 68.642 68.868 -0.200 0.000 0.842 45 T HN 0.082 8.561 8.240 0.397 0.000 0.483 46 A N 0.376 123.199 122.820 0.005 0.000 1.826 46 A HA -0.319 3.971 4.320 -0.050 0.000 0.214 46 A C 1.603 179.205 177.584 0.031 0.000 1.212 46 A CA 2.963 55.001 52.037 0.002 0.000 0.605 46 A CB -0.971 18.065 19.000 0.060 0.000 0.861 46 A HN -0.160 8.030 8.150 0.124 0.034 0.447 47 A N -1.342 121.514 122.820 0.061 0.000 1.908 47 A HA -0.253 4.088 4.320 0.035 0.000 0.218 47 A C 2.050 179.653 177.584 0.033 0.000 1.181 47 A CA 2.619 54.681 52.037 0.042 0.000 0.627 47 A CB -0.760 18.265 19.000 0.043 0.000 0.818 47 A HN -0.273 7.936 8.150 0.099 0.000 0.445 48 I N -3.223 117.365 120.570 0.031 0.000 2.676 48 I HA -0.438 3.742 4.170 0.017 0.000 0.259 48 I C 1.020 177.149 176.117 0.019 0.000 1.194 48 I CA 1.938 63.249 61.300 0.018 0.000 1.473 48 I CB 0.034 38.038 38.000 0.007 0.000 1.096 48 I HN 0.387 8.518 8.210 0.045 0.107 0.443 49 A N 0.880 123.709 122.820 0.014 0.000 1.841 49 A HA -0.369 3.956 4.320 0.008 0.000 0.214 49 A C 1.612 179.225 177.584 0.049 0.000 1.195 49 A CA 3.254 55.299 52.037 0.013 0.000 0.611 49 A CB -1.076 17.913 19.000 -0.018 0.000 0.835 49 A HN -0.612 7.396 8.150 0.012 0.150 0.443 50 S N -2.072 113.655 115.700 0.045 0.000 2.383 50 S HA -0.360 4.166 4.470 0.092 0.000 0.229 50 S C 2.191 176.852 174.600 0.101 0.000 1.030 50 S CA 3.500 61.745 58.200 0.076 0.000 1.002 50 S CB -0.067 63.161 63.200 0.048 0.000 0.829 50 S HN -0.484 7.842 8.310 0.027 0.000 0.467 51 N N 0.854 119.595 118.700 0.067 0.000 2.331 51 N HA -0.167 4.604 4.740 0.053 0.000 0.180 51 N C 2.098 177.650 175.510 0.070 0.000 1.019 51 N CA 2.423 55.507 53.050 0.057 0.000 0.881 51 N CB -0.024 38.483 38.487 0.034 0.000 0.972 51 N HN -0.571 7.831 8.380 0.051 0.009 0.435 52 I N 0.916 121.533 120.570 0.078 0.000 2.113 52 I HA -0.505 3.693 4.170 0.046 0.000 0.238 52 I C 1.506 177.709 176.117 0.143 0.000 1.070 52 I CA 3.987 65.332 61.300 0.074 0.000 1.332 52 I CB -0.037 37.986 38.000 0.039 0.000 1.044 52 I HN -0.065 7.951 8.210 0.070 0.236 0.402 53 W N -0.089 121.202 121.300 -0.015 0.000 2.355 53 W HA -0.452 4.209 4.660 0.003 0.000 0.309 53 W C 0.916 177.453 176.519 0.030 0.000 1.206 53 W CA 3.213 60.559 57.345 0.001 0.000 1.284 53 W CB 0.498 29.942 29.460 -0.026 0.000 1.145 53 W HN -0.611 7.756 8.180 0.311 0.000 0.502 54 A N -1.954 120.876 122.820 0.016 0.000 1.832 54 A HA -0.298 3.866 4.320 -0.259 0.000 0.214 54 A C 1.276 178.794 177.584 -0.111 0.000 1.204 54 A CA 2.571 54.544 52.037 -0.107 0.000 0.606 54 A CB -1.083 17.938 19.000 0.033 0.000 0.849 54 A HN -0.434 7.837 8.150 0.203 0.000 0.445 55 A N -1.093 121.709 122.820 -0.029 0.000 1.903 55 A HA -0.357 3.935 4.320 -0.047 0.000 0.219 55 A C 1.489 179.042 177.584 -0.051 0.000 1.191 55 A CA 3.079 55.099 52.037 -0.029 0.000 0.638 55 A CB -0.889 18.119 19.000 0.012 0.000 0.823 55 A HN -0.261 7.809 8.150 0.012 0.087 0.451 56 Y N -2.187 118.029 120.300 -0.141 0.000 2.352 56 Y HA -0.413 4.067 4.550 -0.116 0.000 0.292 56 Y C 1.601 177.361 175.900 -0.233 0.000 1.136 56 Y CA 3.364 61.367 58.100 -0.162 0.000 1.227 56 Y CB -0.040 38.320 38.460 -0.167 0.000 0.991 56 Y HN -0.491 7.849 8.280 0.101 0.000 0.545 57 D N -0.540 119.670 120.400 -0.317 0.000 2.106 57 D HA -0.358 4.188 4.640 -0.504 -0.208 0.191 57 D C 1.773 177.852 176.300 -0.369 0.000 0.997 57 D CA 3.210 56.939 54.000 -0.452 0.000 0.834 57 D CB -0.061 40.434 40.800 -0.510 0.000 0.956 57 D HN -0.623 7.462 8.370 -0.238 0.142 0.448 58 R N -3.436 116.899 120.500 -0.275 0.000 2.052 58 R HA -0.138 4.092 4.340 -0.182 0.000 0.224 58 R C 2.543 178.708 176.300 -0.225 0.000 1.149 58 R CA 1.751 57.729 56.100 -0.203 0.000 0.962 58 R CB 0.021 30.240 30.300 -0.135 0.000 0.856 58 R HN -0.609 7.517 8.270 -0.240 0.000 0.433 59 N N -1.870 116.697 118.700 -0.221 0.000 2.166 59 N HA -0.156 4.500 4.740 -0.139 0.000 0.186 59 N C 1.123 176.435 175.510 -0.329 0.000 1.019 59 N CA 2.276 55.206 53.050 -0.200 0.000 0.856 59 N CB 0.512 38.920 38.487 -0.130 0.000 0.993 59 N HN -0.395 7.869 8.380 -0.193 0.000 0.426 60 G N -1.905 106.486 108.800 -0.682 0.000 2.618 60 G HA2 -0.036 3.567 3.960 -0.595 0.000 0.222 60 G HA3 -0.036 2.337 3.960 -2.663 -0.011 0.222 60 G C -1.500 172.963 174.900 -0.728 0.000 1.520 60 G CA 0.132 44.560 45.100 -1.120 0.000 0.930 60 G HN 0.080 7.804 8.290 -0.714 0.137 0.547 61 N N -0.775 117.445 118.700 -0.799 0.000 2.935 61 N HA 0.055 4.650 4.740 -0.243 0.000 0.248 61 N C -2.083 173.264 175.510 -0.271 0.000 1.276 61 N CA 0.067 52.927 53.050 -0.316 0.000 0.906 61 N CB 1.993 40.409 38.487 -0.118 0.000 1.564 61 N HN 0.059 7.672 8.380 -1.278 0.000 0.500 62 Q N 2.876 122.552 119.800 -0.207 0.000 2.266 62 Q HA 0.746 5.029 4.340 -0.459 -0.218 0.261 62 Q C -1.553 174.317 176.000 -0.218 0.000 0.985 62 Q CA -0.900 54.713 55.803 -0.317 0.000 0.873 62 Q CB 2.568 31.109 28.738 -0.329 0.000 1.306 62 Q HN 0.153 8.346 8.270 -0.129 0.000 0.447 63 A N 4.629 127.258 122.820 -0.319 0.000 2.468 63 A HA 0.162 4.576 4.320 0.157 0.000 0.270 63 A C -1.668 175.656 177.584 -0.434 0.000 1.217 63 A CA -0.633 51.354 52.037 -0.084 0.000 0.908 63 A CB 1.730 20.783 19.000 0.089 0.000 1.423 63 A HN 0.391 8.281 8.150 -0.433 0.000 0.459 64 F N -3.514 116.508 119.950 0.119 0.000 1.865 64 F HA 0.083 4.688 4.527 0.130 0.000 0.227 64 F C -0.908 174.955 175.800 0.106 0.000 1.255 64 F CA 0.479 58.545 58.000 0.110 0.000 1.288 64 F CB 1.610 40.652 39.000 0.071 0.000 1.946 64 F HN -0.095 8.396 8.300 0.320 0.000 0.179 65 N N 0.617 119.506 118.700 0.316 0.000 2.483 65 N HA 0.099 4.934 4.740 0.157 0.000 0.267 65 N C -1.201 174.397 175.510 0.146 0.000 0.998 65 N CA 0.091 53.250 53.050 0.182 0.000 0.918 65 N CB -0.090 38.485 38.487 0.147 0.000 1.215 65 N HN -0.052 8.552 8.380 0.373 0.000 0.500 66 E N 4.125 124.400 120.200 0.124 0.000 2.447 66 E HA 0.012 4.417 4.350 0.092 0.000 0.244 66 E C -1.831 174.819 176.600 0.085 0.000 1.098 66 E CA 1.031 57.494 56.400 0.105 0.000 1.724 66 E CB 1.024 30.799 29.700 0.126 0.000 3.247 66 E HN 0.278 8.710 8.360 0.120 0.000 1.055 67 D N -2.176 118.276 120.400 0.086 0.000 2.955 67 D HA -0.260 4.413 4.640 0.054 0.000 0.226 67 D C -0.853 175.485 176.300 0.063 0.000 1.178 67 D CA 1.446 55.483 54.000 0.062 0.000 0.808 67 D CB -0.381 40.446 40.800 0.045 0.000 1.099 67 D HN 0.228 8.660 8.370 0.103 0.000 0.421 68 S N -3.686 112.061 115.700 0.078 0.000 2.967 68 S HA 0.099 4.610 4.470 0.067 0.000 0.236 68 S C -1.580 173.069 174.600 0.082 0.000 0.804 68 S CA 0.260 58.503 58.200 0.072 0.000 1.223 68 S CB 1.370 64.607 63.200 0.061 0.000 1.268 68 S HN -0.406 7.913 8.310 0.092 0.047 0.573 69 L N -1.259 120.029 121.223 0.109 0.000 3.859 69 L HA 0.161 4.564 4.340 0.106 0.000 0.385 69 L C -2.080 174.898 176.870 0.180 0.000 1.296 69 L CA 0.706 55.620 54.840 0.124 0.000 1.178 69 L CB 0.951 43.071 42.059 0.103 0.000 1.409 69 L HN -0.220 8.081 8.230 0.119 0.000 0.600 70 K N 2.016 122.536 120.400 0.200 0.000 2.502 70 K HA 0.078 4.538 4.320 0.234 0.000 0.244 70 K C -1.907 174.845 176.600 0.253 0.000 1.249 70 K CA -0.704 55.730 56.287 0.245 0.000 1.193 70 K CB -1.019 31.653 32.500 0.287 0.000 1.674 70 K HN -0.420 7.934 8.250 0.173 0.000 0.302 71 F N 3.223 123.205 119.950 0.053 0.000 2.445 71 F HA 0.014 4.511 4.527 -0.051 0.000 0.359 71 F C -0.851 174.863 175.800 -0.144 0.000 1.101 71 F CA 0.054 58.031 58.000 -0.039 0.000 1.177 71 F CB 0.979 39.955 39.000 -0.039 0.000 1.110 71 F HN -0.586 7.875 8.300 0.355 0.052 0.522 72 I N 7.743 127.844 120.570 -0.782 0.000 2.569 72 I HA 0.129 3.266 4.170 -1.722 0.000 0.296 72 I C -2.370 172.903 176.117 -1.406 0.000 1.028 72 I CA -1.120 59.434 61.300 -1.244 0.000 1.082 72 I CB 3.977 41.595 38.000 -0.636 0.000 1.264 72 I HN 0.841 8.466 8.210 -0.787 0.113 0.429 73 L N 4.772 124.989 121.223 -1.676 0.000 2.422 73 L HA 0.438 4.339 4.340 -0.731 0.000 0.264 73 L C -1.868 174.744 176.870 -0.431 0.000 0.984 73 L CA -0.879 53.447 54.840 -0.856 0.000 0.819 73 L CB 4.013 45.606 42.059 -0.775 0.000 1.330 73 L HN 0.118 6.516 8.230 -3.053 0.000 0.410 74 M N 0.158 119.622 119.600 -0.227 0.000 2.833 74 M HA 0.318 4.813 4.480 0.025 0.000 0.270 74 M C -3.046 173.233 176.300 -0.034 0.000 1.209 74 M CA -0.710 54.557 55.300 -0.054 0.000 0.826 74 M CB 4.945 37.520 32.600 -0.041 0.000 1.657 74 M HN 0.226 8.367 8.290 -0.249 0.000 0.492 75 D N -2.111 118.288 120.400 -0.002 0.000 2.493 75 D HA 0.260 4.890 4.640 -0.016 0.000 0.239 75 D C -1.648 174.632 176.300 -0.032 0.000 1.049 75 D CA -0.832 53.163 54.000 -0.008 0.000 1.008 75 D CB 2.604 43.418 40.800 0.024 0.000 1.398 75 D HN 0.131 8.511 8.370 0.016 0.000 0.513 76 C N -0.851 118.409 119.300 -0.067 0.000 2.958 76 C HA 0.181 4.612 4.460 -0.049 0.000 0.402 76 C C -1.618 173.324 174.990 -0.080 0.000 1.718 76 C CA 0.145 59.116 59.018 -0.079 0.000 2.267 76 C CB 3.154 30.819 27.740 -0.124 0.000 2.382 76 C HN 0.389 8.570 8.230 -0.082 0.000 0.598 77 M N 0.296 119.820 119.600 -0.125 0.000 2.325 77 M HA 0.076 4.530 4.480 -0.044 0.000 0.285 77 M C -1.799 174.453 176.300 -0.080 0.000 1.119 77 M CA 0.163 55.413 55.300 -0.085 0.000 0.959 77 M CB 3.251 35.799 32.600 -0.087 0.000 1.737 77 M HN -0.684 7.484 8.290 -0.202 0.000 0.486 78 E N 0.600 120.801 120.200 0.001 0.000 3.702 78 E HA -0.392 4.004 4.350 0.076 0.000 0.159 78 E C -0.693 176.008 176.600 0.168 0.000 1.963 78 E CA 0.649 57.094 56.400 0.076 0.000 0.824 78 E CB -0.530 29.224 29.700 0.091 0.000 1.065 78 E HN 0.678 9.041 8.360 0.005 0.000 0.346 79 G N 1.346 110.248 108.800 0.170 0.000 2.660 79 G HA2 -0.327 3.748 3.960 0.192 0.000 0.215 79 G HA3 -0.327 3.932 3.960 0.498 0.000 0.215 79 G C -1.764 173.256 174.900 0.200 0.000 1.345 79 G CA -0.405 44.858 45.100 0.272 0.000 0.877 79 G HN -0.066 8.292 8.290 0.114 0.000 0.549 80 R N -3.079 117.575 120.500 0.256 0.000 2.795 80 R HA 0.865 5.231 4.340 0.044 0.000 0.268 80 R C -2.349 174.058 176.300 0.179 0.000 1.041 80 R CA -1.103 55.074 56.100 0.129 0.000 0.927 80 R CB 4.941 35.296 30.300 0.091 0.000 1.235 80 R HN -0.312 8.162 8.270 0.340 0.000 0.463 81 V N -0.876 119.071 119.914 0.055 0.000 2.581 81 V HA 0.868 5.266 4.120 0.139 -0.195 0.303 81 V C -2.590 173.455 176.094 -0.081 0.000 1.041 81 V CA -3.236 59.088 62.300 0.039 0.000 0.907 81 V CB 3.892 35.712 31.823 -0.005 0.000 0.994 81 V HN 0.664 8.853 8.190 -0.002 0.000 0.442 82 A N 7.637 130.402 122.820 -0.092 0.000 2.256 82 A HA 0.474 4.572 4.320 -0.371 0.000 0.317 82 A C -1.544 175.872 177.584 -0.281 0.000 1.318 82 A CA -1.807 50.090 52.037 -0.234 0.000 0.894 82 A CB 0.802 19.746 19.000 -0.095 0.000 1.165 82 A HN 0.851 8.883 8.150 -0.022 0.105 0.525 83 I N 4.053 124.353 120.570 -0.450 0.000 2.488 83 I HA 0.260 4.417 4.170 -0.196 -0.104 0.299 83 I C -0.415 175.450 176.117 -0.420 0.000 0.984 83 I CA -0.685 60.412 61.300 -0.337 0.000 1.250 83 I CB 2.389 40.208 38.000 -0.301 0.000 1.389 83 I HN 0.501 8.347 8.210 -0.606 0.000 0.488 84 T N 5.461 119.916 114.554 -0.165 0.000 3.395 84 T HA 0.331 4.823 4.350 -0.050 -0.172 0.330 84 T C -1.927 172.803 174.700 0.049 0.000 1.076 84 T CA -0.899 61.190 62.100 -0.018 0.000 1.070 84 T CB 1.696 70.660 68.868 0.160 0.000 1.119 84 T HN 0.112 8.293 8.240 -0.100 0.000 0.462 85 R N 9.414 129.971 120.500 0.095 0.000 2.229 85 R HA 0.297 4.635 4.340 -0.005 0.000 0.328 85 R C -2.559 173.784 176.300 0.071 0.000 1.009 85 R CA -0.152 55.979 56.100 0.051 0.000 0.864 85 R CB 1.883 32.217 30.300 0.058 0.000 1.085 85 R HN 0.834 9.077 8.270 0.146 0.115 0.453 86 V N 2.928 122.866 119.914 0.040 0.000 2.932 86 V HA 0.405 4.566 4.120 0.061 -0.004 0.307 86 V C -1.817 174.292 176.094 0.026 0.000 1.147 86 V CA -2.147 60.182 62.300 0.049 0.000 0.951 86 V CB 3.395 35.255 31.823 0.063 0.000 1.031 86 V HN 0.627 8.712 8.190 0.015 0.114 0.426 87 A N 7.348 130.185 122.820 0.028 0.000 2.822 87 A HA -0.358 4.028 4.320 0.020 -0.054 0.287 87 A C -1.687 175.896 177.584 -0.001 0.000 1.479 87 A CA 1.101 53.148 52.037 0.017 0.000 0.779 87 A CB -2.330 16.682 19.000 0.019 0.000 1.022 87 A HN 1.121 9.150 8.150 0.038 0.144 0.532 88 N N -7.212 111.481 118.700 -0.010 0.000 2.778 88 N HA -0.352 4.416 4.740 -0.051 -0.058 0.249 88 N C -1.672 173.807 175.510 -0.053 0.000 1.069 88 N CA 1.432 54.460 53.050 -0.037 0.000 0.831 88 N CB -0.172 38.298 38.487 -0.027 0.000 1.142 88 N HN 0.214 8.734 8.380 -0.000 -0.140 0.573 89 L N -2.838 118.361 121.223 -0.040 0.000 2.410 89 L HA 0.307 4.609 4.340 -0.063 0.000 0.270 89 L C -2.434 174.411 176.870 -0.042 0.000 0.983 89 L CA -0.853 53.960 54.840 -0.045 0.000 0.822 89 L CB 3.148 45.193 42.059 -0.024 0.000 1.285 89 L HN -0.295 7.720 8.230 -0.023 0.202 0.409 90 L N 6.128 127.314 121.223 -0.062 0.000 2.317 90 L HA 0.857 5.381 4.340 -0.027 -0.201 0.281 90 L C -2.421 174.429 176.870 -0.033 0.000 1.024 90 L CA -1.639 53.171 54.840 -0.050 0.000 0.810 90 L CB 3.485 45.487 42.059 -0.094 0.000 1.240 90 L HN 0.237 8.420 8.230 -0.078 0.000 0.427 91 L N 5.620 126.835 121.223 -0.014 0.000 2.305 91 L HA 0.408 4.741 4.340 -0.012 0.000 0.284 91 L C -2.072 174.785 176.870 -0.023 0.000 1.013 91 L CA -0.997 53.838 54.840 -0.008 0.000 0.819 91 L CB 2.292 44.360 42.059 0.014 0.000 1.227 91 L HN 0.684 8.913 8.230 -0.001 0.000 0.417 92 C N 6.846 126.130 119.300 -0.026 0.000 2.561 92 C HA 0.952 5.629 4.460 -0.067 -0.257 0.319 92 C C -1.771 173.216 174.990 -0.005 0.000 1.198 92 C CA -3.226 55.769 59.018 -0.038 0.000 1.665 92 C CB 2.949 30.664 27.740 -0.043 0.000 2.258 92 C HN 0.737 8.956 8.230 -0.018 0.000 0.493 93 M N 2.188 121.792 119.600 0.006 0.000 2.471 93 M HA 0.340 4.859 4.480 0.066 0.000 0.284 93 M C -2.827 173.544 176.300 0.117 0.000 1.203 93 M CA -0.625 54.706 55.300 0.052 0.000 0.915 93 M CB 3.599 36.215 32.600 0.027 0.000 1.734 93 M HN 0.178 8.456 8.290 -0.021 0.000 0.485 94 Y N 4.733 125.030 120.300 -0.004 0.000 2.383 94 Y HA 0.467 5.153 4.550 -0.010 -0.143 0.344 94 Y C -2.590 173.314 175.900 0.008 0.000 0.986 94 Y CA -2.465 55.636 58.100 0.001 0.000 1.175 94 Y CB 0.752 39.222 38.460 0.016 0.000 1.152 94 Y HN -0.087 8.213 8.280 0.212 0.108 0.511 95 A N 6.675 129.510 122.820 0.025 0.000 2.588 95 A HA 0.538 4.632 4.320 -0.376 0.000 0.290 95 A C -2.229 175.333 177.584 -0.037 0.000 1.136 95 A CA -0.707 51.233 52.037 -0.163 0.000 0.681 95 A CB 3.108 22.076 19.000 -0.053 0.000 1.282 95 A HN 0.753 9.065 8.150 0.271 0.000 0.421 96 K N -1.168 119.203 120.400 -0.050 0.000 2.387 96 K HA 0.118 4.482 4.320 0.075 0.000 0.197 96 K C 0.576 177.199 176.600 0.040 0.000 1.127 96 K CA 2.139 58.440 56.287 0.023 0.000 0.950 96 K CB 1.211 33.710 32.500 -0.001 0.000 1.017 96 K HN 0.665 8.862 8.250 -0.089 0.000 0.519 97 E N -2.725 117.487 120.200 0.020 0.000 2.367 97 E HA 0.143 4.526 4.350 0.056 0.000 0.204 97 E C 0.871 177.496 176.600 0.041 0.000 0.840 97 E CA 0.828 57.250 56.400 0.036 0.000 1.051 97 E CB 1.298 31.009 29.700 0.018 0.000 1.051 97 E HN 0.039 8.395 8.360 -0.008 0.000 0.509 98 T N 2.015 116.581 114.554 0.020 0.000 2.822 98 T HA -0.345 4.019 4.350 0.023 0.000 0.270 98 T C 0.659 175.393 174.700 0.057 0.000 1.064 98 T CA 3.633 65.748 62.100 0.025 0.000 1.131 98 T CB -0.036 68.833 68.868 0.002 0.000 0.858 98 T HN -0.405 7.834 8.240 -0.001 0.000 0.483 99 V N 0.641 120.593 119.914 0.065 0.000 2.054 99 V HA -0.148 4.027 4.120 0.090 0.000 0.243 99 V C -0.416 175.765 176.094 0.144 0.000 1.480 99 V CA 0.005 62.356 62.300 0.086 0.000 1.440 99 V CB -2.188 29.668 31.823 0.055 0.000 1.489 99 V HN -0.211 7.975 8.190 0.052 0.035 0.502 100 G N 3.169 112.069 108.800 0.167 0.000 2.394 100 G HA2 -0.119 3.968 3.960 0.213 0.000 0.256 100 G HA3 -0.119 3.919 3.960 0.130 0.000 0.256 100 G C -1.994 173.093 174.900 0.312 0.000 1.504 100 G CA 0.544 45.765 45.100 0.202 0.000 1.051 100 G HN -0.196 8.132 8.290 0.143 0.047 0.550 101 F N -2.116 117.894 119.950 0.100 0.000 1.855 101 F HA 0.215 5.040 4.527 0.495 0.000 0.228 101 F C 1.068 176.805 175.800 -0.104 0.000 1.236 101 F CA 1.436 59.544 58.000 0.180 0.000 1.308 101 F CB 1.784 40.858 39.000 0.123 0.000 1.877 101 F HN -0.172 8.255 8.300 0.210 0.000 0.272 102 G N -1.460 107.430 108.800 0.150 0.000 2.471 102 G HA2 -0.102 3.802 3.960 -0.093 0.000 0.211 102 G HA3 -0.102 3.876 3.960 0.030 0.000 0.211 102 G C 1.208 175.999 174.900 -0.181 0.000 1.194 102 G CA 1.270 46.345 45.100 -0.042 0.000 0.816 102 G HN -0.171 8.273 8.290 0.257 0.000 0.545 103 M N 1.442 120.983 119.600 -0.100 0.000 2.195 103 M HA -0.174 4.240 4.480 -0.110 0.000 0.260 103 M C 1.062 177.243 176.300 -0.199 0.000 1.066 103 M CA 2.697 57.926 55.300 -0.119 0.000 1.089 103 M CB -0.304 32.261 32.600 -0.059 0.000 1.377 103 M HN -0.179 8.094 8.290 -0.028 0.000 0.411 104 L N -2.275 118.789 121.223 -0.264 0.000 2.131 104 L HA -0.319 3.925 4.340 -0.160 0.000 0.210 104 L C 1.698 178.239 176.870 -0.549 0.000 1.092 104 L CA 2.870 57.520 54.840 -0.318 0.000 0.759 104 L CB -1.355 40.569 42.059 -0.224 0.000 0.903 104 L HN 0.067 8.152 8.230 -0.210 0.019 0.435 105 K N -1.222 118.635 120.400 -0.905 0.000 1.977 105 K HA -0.447 3.396 4.320 -0.795 0.000 0.218 105 K C 2.304 178.747 176.600 -0.262 0.000 1.051 105 K CA 3.726 59.595 56.287 -0.697 0.000 0.953 105 K CB -0.680 31.493 32.500 -0.545 0.000 0.727 105 K HN -0.104 7.464 8.250 -0.918 0.130 0.445 106 A N -2.208 120.491 122.820 -0.203 0.000 1.978 106 A HA -0.282 3.990 4.320 -0.080 0.000 0.220 106 A C 1.973 179.476 177.584 -0.134 0.000 1.170 106 A CA 2.878 54.841 52.037 -0.123 0.000 0.636 106 A CB -0.923 18.010 19.000 -0.111 0.000 0.810 106 A HN -0.192 7.821 8.150 -0.228 0.000 0.448 107 K N -1.256 119.050 120.400 -0.157 0.000 2.097 107 K HA -0.339 3.874 4.320 -0.178 0.000 0.206 107 K C 2.113 178.662 176.600 -0.085 0.000 1.049 107 K CA 3.066 59.270 56.287 -0.139 0.000 0.933 107 K CB -0.089 32.340 32.500 -0.118 0.000 0.717 107 K HN -0.373 7.656 8.250 -0.188 0.108 0.442 108 A N -0.650 122.140 122.820 -0.050 0.000 1.841 108 A HA -0.249 4.086 4.320 0.025 0.000 0.214 108 A C 1.902 179.499 177.584 0.021 0.000 1.195 108 A CA 3.112 55.160 52.037 0.018 0.000 0.611 108 A CB -1.027 18.026 19.000 0.088 0.000 0.835 108 A HN -0.020 7.963 8.150 -0.088 0.114 0.443 109 Q N -0.831 118.980 119.800 0.017 0.000 2.112 109 Q HA -0.444 3.928 4.340 0.053 0.000 0.206 109 Q C 2.330 178.368 176.000 0.063 0.000 0.987 109 Q CA 3.490 59.318 55.803 0.041 0.000 0.858 109 Q CB 0.010 28.767 28.738 0.033 0.000 0.905 109 Q HN -0.594 7.676 8.270 0.001 0.000 0.420 110 A N -0.597 122.233 122.820 0.016 0.000 1.898 110 A HA -0.252 4.261 4.320 0.322 0.000 0.216 110 A C 1.955 179.605 177.584 0.110 0.000 1.181 110 A CA 2.908 54.975 52.037 0.050 0.000 0.620 110 A CB -0.652 18.103 19.000 -0.409 0.000 0.819 110 A HN -0.052 8.070 8.150 -0.044 0.002 0.442 111 L N -2.357 118.880 121.223 0.024 0.000 2.137 111 L HA -0.372 3.995 4.340 0.044 0.000 0.213 111 L C 1.344 178.260 176.870 0.077 0.000 1.085 111 L CA 2.762 57.630 54.840 0.046 0.000 0.760 111 L CB 0.083 42.155 42.059 0.022 0.000 0.893 111 L HN 0.028 8.053 8.230 -0.021 0.193 0.434 112 V N -3.568 116.395 119.914 0.082 0.000 2.379 112 V HA -0.348 3.804 4.120 0.052 0.000 0.243 112 V C 1.649 177.794 176.094 0.085 0.000 1.035 112 V CA 2.876 65.217 62.300 0.069 0.000 1.035 112 V CB -0.269 31.588 31.823 0.057 0.000 0.673 112 V HN -0.709 7.388 8.190 0.078 0.140 0.457 113 Q N -1.814 118.065 119.800 0.131 0.000 2.204 113 Q HA -0.169 4.195 4.340 0.039 0.000 0.198 113 Q C 2.519 178.561 176.000 0.070 0.000 0.946 113 Q CA 2.393 58.251 55.803 0.092 0.000 0.859 113 Q CB 0.924 29.728 28.738 0.110 0.000 0.946 113 Q HN -0.660 7.708 8.270 0.162 0.000 0.474 114 Y N -1.223 119.077 120.300 0.000 0.000 2.114 114 Y HA -0.354 4.196 4.550 -0.001 0.000 0.284 114 Y C 1.926 177.825 175.900 -0.002 0.000 1.119 114 Y CA 3.223 61.322 58.100 -0.001 0.000 1.108 114 Y CB 0.072 38.531 38.460 -0.002 0.000 0.995 114 Y HN 0.258 8.714 8.280 0.509 0.129 0.491 115 L N -2.486 118.845 121.223 0.179 0.000 1.934 115 L HA -0.368 4.022 4.340 0.084 0.000 0.227 115 L C 1.252 178.150 176.870 0.047 0.000 1.084 115 L CA 2.270 57.163 54.840 0.088 0.000 0.790 115 L CB -0.156 41.944 42.059 0.068 0.000 0.896 115 L HN -0.396 7.964 8.230 0.217 0.000 0.437 116 E N -3.307 116.916 120.200 0.037 0.000 3.552 116 E HA -0.026 4.330 4.350 0.009 0.000 0.264 116 E C -1.460 175.143 176.600 0.005 0.000 1.170 116 E CA -0.303 56.106 56.400 0.015 0.000 1.313 116 E CB 1.419 31.128 29.700 0.014 0.000 1.522 116 E HN -0.218 8.171 8.360 0.047 0.000 0.653 117 E N -1.221 118.978 120.200 -0.001 0.000 3.935 117 E HA 0.274 4.617 4.350 -0.011 0.000 0.226 117 E C -2.412 174.186 176.600 -0.003 0.000 1.220 117 E CA -2.480 53.914 56.400 -0.009 0.000 1.226 117 E CB 0.428 30.117 29.700 -0.019 0.000 1.237 117 E HN 0.076 8.436 8.360 0.000 0.000 0.417 118 P HA 0.309 4.730 4.420 0.001 0.000 0.321 118 P C -0.585 176.719 177.300 0.007 0.000 1.277 118 P CA -1.606 61.496 63.100 0.004 0.000 0.839 118 P CB 2.925 34.629 31.700 0.007 0.000 1.352 119 L N -4.843 116.383 121.223 0.005 0.000 3.447 119 L HA -0.455 3.887 4.340 0.002 0.000 0.337 119 L C 1.951 178.824 176.870 0.006 0.000 4.145 119 L CA 2.773 57.617 54.840 0.006 0.000 1.229 119 L CB -1.645 40.421 42.059 0.012 0.000 3.307 119 L HN 0.431 8.662 8.230 0.002 0.000 0.751 120 T N -3.983 110.576 114.554 0.007 0.000 2.792 120 T HA -0.392 4.102 4.350 0.009 -0.139 0.268 120 T C 0.942 175.644 174.700 0.002 0.000 1.059 120 T CA 2.479 64.583 62.100 0.006 0.000 1.136 120 T CB 0.056 68.926 68.868 0.003 0.000 0.846 120 T HN 0.182 8.357 8.240 0.009 0.071 0.489 121 Q N 1.925 121.725 119.800 0.000 0.000 2.271 121 Q HA -0.114 4.225 4.340 -0.002 0.000 0.273 121 Q C 0.240 176.240 176.000 -0.001 0.000 1.051 121 Q CA 0.586 56.388 55.803 -0.001 0.000 0.901 121 Q CB 0.011 28.747 28.738 -0.003 0.000 1.174 121 Q HN -0.172 8.062 8.270 0.000 0.037 0.385 122 V N 2.430 122.344 119.914 -0.000 0.000 5.257 122 V HA -0.348 3.773 4.120 0.001 0.000 0.265 122 V C -1.660 174.435 176.094 0.001 0.000 0.646 122 V CA 1.245 63.545 62.300 0.000 0.000 0.650 122 V CB -1.016 30.806 31.823 -0.001 0.000 0.424 122 V HN 0.390 8.579 8.190 -0.000 0.000 0.862 123 A N -0.593 122.229 122.820 0.003 0.000 1.781 123 A HA 0.144 4.466 4.320 0.004 0.000 0.180 123 A C -1.392 176.198 177.584 0.009 0.000 1.996 123 A CA 0.068 52.107 52.037 0.004 0.000 1.576 123 A CB 1.492 20.493 19.000 0.002 0.000 1.609 123 A HN -0.565 7.584 8.150 0.004 0.003 0.304 124 A N 0.538 123.364 122.820 0.010 0.000 1.616 124 A HA -0.272 4.055 4.320 0.013 0.000 0.208 124 A C 0.040 177.636 177.584 0.020 0.000 1.293 124 A CA 0.360 52.405 52.037 0.014 0.000 0.657 124 A CB -1.151 17.858 19.000 0.015 0.000 1.154 124 A HN -0.373 7.656 8.150 0.007 0.125 0.202 125 S N 0.000 115.713 115.700 0.022 0.000 2.498 125 S HA 0.000 4.486 4.470 0.027 0.000 0.327 125 S CA 0.000 58.218 58.200 0.030 0.000 1.107 125 S CB 0.000 63.220 63.200 0.034 0.000 0.593 125 S HN 0.000 8.322 8.310 0.020 0.000 0.517