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 2dxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 2.716 123.949 121.223 0.018 0.000 2.281 2 L HA 0.135 4.496 4.340 0.034 0.000 0.285 2 L C 0.312 177.193 176.870 0.019 0.000 1.074 2 L CA -0.592 54.267 54.840 0.031 0.000 0.817 2 L CB -0.252 41.841 42.059 0.056 0.000 1.168 2 L HN 0.002 8.242 8.230 0.016 0.000 0.434 3 S N 6.346 122.055 115.700 0.014 0.000 2.669 3 S HA 0.448 4.921 4.470 0.006 0.000 0.270 3 S C -0.621 173.982 174.600 0.006 0.000 1.225 3 S CA -1.729 56.475 58.200 0.007 0.000 0.991 3 S CB 0.019 63.220 63.200 0.003 0.000 0.987 3 S HN 0.207 8.832 8.310 0.016 -0.305 0.552 4 P HA -0.181 4.240 4.420 0.001 0.000 0.217 4 P C 0.853 178.151 177.300 -0.004 0.000 1.150 4 P CA 2.674 65.774 63.100 -0.000 0.000 0.832 4 P CB -0.240 31.459 31.700 -0.001 0.000 0.787 5 A N -3.951 118.866 122.820 -0.004 0.000 1.930 5 A HA -0.231 4.084 4.320 -0.008 0.000 0.217 5 A C 1.933 179.511 177.584 -0.010 0.000 1.175 5 A CA 2.806 54.839 52.037 -0.008 0.000 0.627 5 A CB -0.683 18.312 19.000 -0.007 0.000 0.815 5 A HN 0.083 8.219 8.150 -0.003 0.012 0.443 6 D N -1.143 119.253 120.400 -0.006 0.000 2.104 6 D HA -0.267 4.369 4.640 -0.007 0.000 0.194 6 D C 2.539 178.827 176.300 -0.021 0.000 0.994 6 D CA 3.354 57.351 54.000 -0.004 0.000 0.830 6 D CB -0.364 40.445 40.800 0.015 0.000 0.959 6 D HN -0.542 7.739 8.370 -0.002 0.088 0.452 7 K N -0.811 119.578 120.400 -0.018 0.000 2.063 7 K HA -0.373 3.908 4.320 -0.065 0.000 0.208 7 K C 2.446 179.015 176.600 -0.051 0.000 1.048 7 K CA 3.766 60.029 56.287 -0.040 0.000 0.928 7 K CB -0.171 32.318 32.500 -0.018 0.000 0.713 7 K HN -0.442 7.805 8.250 -0.006 0.000 0.442 8 T N 1.586 116.121 114.554 -0.030 0.000 2.720 8 T HA -0.397 3.939 4.350 -0.024 0.000 0.268 8 T C 2.062 176.746 174.700 -0.027 0.000 1.037 8 T CA 4.836 66.921 62.100 -0.024 0.000 1.144 8 T CB -0.513 68.347 68.868 -0.014 0.000 0.864 8 T HN -0.352 7.875 8.240 -0.022 0.000 0.444 9 N N 1.558 120.240 118.700 -0.029 0.000 2.084 9 N HA -0.227 4.504 4.740 -0.014 0.000 0.190 9 N C 2.239 177.729 175.510 -0.034 0.000 1.030 9 N CA 3.058 56.093 53.050 -0.025 0.000 0.849 9 N CB -0.398 38.073 38.487 -0.026 0.000 1.012 9 N HN -0.520 7.843 8.380 -0.028 0.000 0.423 10 V N 0.923 120.784 119.914 -0.087 0.000 2.407 10 V HA -0.559 3.492 4.120 -0.116 0.000 0.248 10 V C 1.724 177.753 176.094 -0.107 0.000 1.055 10 V CA 4.697 66.892 62.300 -0.176 0.000 1.049 10 V CB -0.277 31.277 31.823 -0.449 0.000 0.662 10 V HN 0.057 8.192 8.190 -0.091 0.000 0.455 11 K N -0.951 119.399 120.400 -0.083 0.000 2.155 11 K HA -0.293 4.028 4.320 0.002 0.000 0.203 11 K C 2.289 178.914 176.600 0.043 0.000 1.052 11 K CA 3.254 59.532 56.287 -0.015 0.000 0.948 11 K CB -0.323 32.158 32.500 -0.031 0.000 0.728 11 K HN -0.240 7.953 8.250 -0.095 0.000 0.448 12 A N -0.951 121.884 122.820 0.025 0.000 1.872 12 A HA -0.139 4.198 4.320 0.029 0.000 0.214 12 A C 1.903 179.522 177.584 0.059 0.000 1.187 12 A CA 2.851 54.908 52.037 0.034 0.000 0.614 12 A CB -0.851 18.160 19.000 0.019 0.000 0.826 12 A HN -0.340 7.697 8.150 0.002 0.115 0.442 13 A N -1.486 121.383 122.820 0.082 0.000 1.898 13 A HA -0.192 4.185 4.320 0.095 0.000 0.216 13 A C 1.776 179.456 177.584 0.159 0.000 1.181 13 A CA 2.690 54.800 52.037 0.121 0.000 0.620 13 A CB -0.625 18.464 19.000 0.147 0.000 0.819 13 A HN -0.229 7.959 8.150 0.063 0.000 0.442 14 W N -1.519 119.766 121.300 -0.026 0.000 2.465 14 W HA -0.246 4.429 4.660 0.025 0.000 0.268 14 W C 1.500 178.016 176.519 -0.006 0.000 1.242 14 W CA 2.254 59.589 57.345 -0.016 0.000 1.248 14 W CB 0.634 30.050 29.460 -0.074 0.000 1.118 14 W HN 0.291 8.644 8.180 0.289 0.000 0.587 15 G N -3.027 105.825 108.800 0.087 0.000 2.422 15 G HA2 -0.387 3.580 3.960 0.012 0.000 0.218 15 G HA3 -0.387 3.591 3.960 0.029 0.000 0.218 15 G C 0.064 174.938 174.900 -0.043 0.000 1.140 15 G CA 1.482 46.590 45.100 0.014 0.000 0.775 15 G HN -0.315 7.927 8.290 0.129 0.126 0.545 16 K N -0.197 120.185 120.400 -0.030 0.000 2.296 16 K HA -0.145 4.167 4.320 -0.014 0.000 0.200 16 K C 1.291 177.852 176.600 -0.066 0.000 1.048 16 K CA 0.895 57.169 56.287 -0.023 0.000 0.966 16 K CB -0.452 32.060 32.500 0.021 0.000 0.754 16 K HN -0.777 7.359 8.250 0.005 0.116 0.466 17 V N -2.004 117.794 119.914 -0.194 0.000 2.229 17 V HA -0.390 3.654 4.120 -0.126 0.000 0.243 17 V C 0.957 176.861 176.094 -0.317 0.000 1.042 17 V CA 3.346 65.453 62.300 -0.321 0.000 1.000 17 V CB 0.576 31.902 31.823 -0.829 0.000 0.637 17 V HN -0.764 7.146 8.190 -0.214 0.152 0.446 18 G N -2.547 106.037 108.800 -0.360 0.000 2.634 18 G HA2 -0.496 3.338 3.960 -0.210 0.000 0.318 18 G HA3 -0.496 3.344 3.960 -0.200 0.000 0.318 18 G C 0.604 175.325 174.900 -0.298 0.000 1.207 18 G CA 1.608 46.552 45.100 -0.260 0.000 0.987 18 G HN -0.571 7.450 8.290 -0.448 0.000 0.547 19 A N 5.343 127.965 122.820 -0.330 0.000 1.969 19 A HA -0.122 4.033 4.320 -0.274 0.000 0.218 19 A C 1.594 178.883 177.584 -0.491 0.000 1.169 19 A CA 2.312 54.114 52.037 -0.392 0.000 0.635 19 A CB -0.442 18.290 19.000 -0.447 0.000 0.810 19 A HN 0.390 8.355 8.150 -0.308 0.000 0.445 20 H N -3.476 115.335 119.070 -0.432 0.000 2.553 20 H HA -0.061 4.190 4.556 -0.510 0.000 0.269 20 H C 0.977 175.819 175.328 -0.809 0.000 1.011 20 H CA 0.407 56.045 56.048 -0.684 0.000 1.150 20 H CB -0.793 28.368 29.762 -1.001 0.000 1.339 20 H HN -0.576 7.349 8.280 -0.546 0.028 0.604 21 A N -0.313 122.233 122.820 -0.456 0.000 1.892 21 A HA -0.334 3.753 4.320 -0.388 0.000 0.218 21 A C 1.793 179.296 177.584 -0.134 0.000 1.188 21 A CA 3.409 55.260 52.037 -0.310 0.000 0.631 21 A CB -0.748 18.145 19.000 -0.178 0.000 0.822 21 A HN -0.601 7.208 8.150 -0.404 0.099 0.447 22 G N -3.312 105.418 108.800 -0.117 0.000 2.422 22 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.218 22 G HA3 -0.398 3.532 3.960 -0.051 0.000 0.218 22 G C 1.114 175.988 174.900 -0.044 0.000 1.146 22 G CA 1.821 46.891 45.100 -0.050 0.000 0.769 22 G HN 0.061 8.261 8.290 -0.150 0.000 0.547 23 E N 1.702 121.842 120.200 -0.100 0.000 2.072 23 E HA -0.315 4.026 4.350 -0.015 0.000 0.191 23 E C 1.935 178.569 176.600 0.057 0.000 0.985 23 E CA 2.634 59.007 56.400 -0.045 0.000 0.801 23 E CB -0.421 29.234 29.700 -0.075 0.000 0.750 23 E HN -0.218 8.040 8.360 -0.169 0.000 0.452 24 Y N -1.812 118.422 120.300 -0.109 0.000 2.224 24 Y HA -0.309 4.147 4.550 -0.158 0.000 0.289 24 Y C 2.625 178.503 175.900 -0.038 0.000 1.146 24 Y CA 1.126 59.151 58.100 -0.125 0.000 1.182 24 Y CB 0.194 38.550 38.460 -0.174 0.000 0.983 24 Y HN -0.119 8.054 8.280 -0.178 0.000 0.524 25 G N -2.703 106.186 108.800 0.148 0.000 2.432 25 G HA2 -0.432 3.596 3.960 0.114 0.000 0.219 25 G HA3 -0.432 3.746 3.960 0.082 -0.169 0.219 25 G C 0.286 175.211 174.900 0.041 0.000 1.135 25 G CA 1.572 46.729 45.100 0.095 0.000 0.767 25 G HN -0.214 8.114 8.290 0.109 0.028 0.550 26 A N 1.410 124.254 122.820 0.040 0.000 1.929 26 A HA -0.188 4.144 4.320 0.020 0.000 0.216 26 A C 1.358 178.951 177.584 0.014 0.000 1.176 26 A CA 2.294 54.344 52.037 0.022 0.000 0.628 26 A CB -0.534 18.475 19.000 0.014 0.000 0.816 26 A HN -0.607 7.447 8.150 0.050 0.126 0.444 27 E N -0.161 120.066 120.200 0.045 0.000 2.152 27 E HA -0.276 4.104 4.350 0.050 0.000 0.192 27 E C 1.736 178.338 176.600 0.003 0.000 0.983 27 E CA 2.569 58.997 56.400 0.048 0.000 0.818 27 E CB -0.001 29.757 29.700 0.098 0.000 0.758 27 E HN -0.443 7.871 8.360 0.072 0.089 0.467 28 A N -0.907 121.912 122.820 -0.002 0.000 1.969 28 A HA -0.150 4.149 4.320 -0.034 0.000 0.218 28 A C 1.944 179.462 177.584 -0.110 0.000 1.169 28 A CA 2.970 54.988 52.037 -0.032 0.000 0.635 28 A CB -0.480 18.523 19.000 0.006 0.000 0.810 28 A HN -0.185 7.843 8.150 0.025 0.136 0.445 29 L N -2.332 118.792 121.223 -0.166 0.000 2.095 29 L HA -0.360 3.683 4.340 -0.495 0.000 0.204 29 L C 1.707 178.245 176.870 -0.554 0.000 1.080 29 L CA 2.603 57.185 54.840 -0.429 0.000 0.759 29 L CB -0.366 41.480 42.059 -0.355 0.000 0.914 29 L HN -0.819 7.195 8.230 -0.095 0.158 0.439 30 E N -0.080 120.003 120.200 -0.194 0.000 2.077 30 E HA -0.469 3.945 4.350 0.107 0.000 0.193 30 E C 2.337 178.929 176.600 -0.014 0.000 0.989 30 E CA 3.511 59.903 56.400 -0.013 0.000 0.800 30 E CB -0.167 29.581 29.700 0.079 0.000 0.746 30 E HN -0.446 7.848 8.360 -0.110 0.000 0.452 31 R N -2.769 117.704 120.500 -0.045 0.000 2.096 31 R HA -0.300 4.032 4.340 -0.014 0.000 0.235 31 R C 2.342 178.631 176.300 -0.019 0.000 1.127 31 R CA 3.203 59.285 56.100 -0.029 0.000 0.968 31 R CB -0.150 30.127 30.300 -0.039 0.000 0.861 31 R HN -0.231 8.004 8.270 -0.058 0.000 0.440 32 M N 0.839 120.403 119.600 -0.060 0.000 2.099 32 M HA -0.299 4.337 4.480 0.259 0.000 0.262 32 M C 1.988 178.376 176.300 0.146 0.000 1.067 32 M CA 3.759 59.094 55.300 0.057 0.000 1.124 32 M CB 0.241 32.789 32.600 -0.087 0.000 1.353 32 M HN -0.721 7.343 8.290 -0.163 0.129 0.410 33 F N -1.866 118.147 119.950 0.105 0.000 2.161 33 F HA -0.195 4.409 4.527 0.128 0.000 0.300 33 F C 2.671 178.506 175.800 0.058 0.000 1.089 33 F CA 1.895 59.949 58.000 0.088 0.000 1.282 33 F CB -1.035 37.993 39.000 0.047 0.000 1.010 33 F HN -0.116 7.962 8.300 -0.370 0.000 0.485 34 L N -2.109 119.227 121.223 0.188 0.000 2.068 34 L HA -0.334 4.062 4.340 0.093 0.000 0.204 34 L C 2.141 178.994 176.870 -0.028 0.000 1.076 34 L CA 2.718 57.603 54.840 0.075 0.000 0.753 34 L CB -0.216 41.868 42.059 0.042 0.000 0.910 34 L HN -0.483 7.825 8.230 0.161 0.018 0.439 35 S N -1.232 114.381 115.700 -0.146 0.000 2.357 35 S HA -0.142 4.130 4.470 -0.329 0.000 0.221 35 S C 0.475 174.738 174.600 -0.561 0.000 1.031 35 S CA 2.691 60.618 58.200 -0.455 0.000 0.982 35 S CB 0.836 63.582 63.200 -0.757 0.000 0.853 35 S HN -0.639 7.613 8.310 -0.096 0.000 0.458 36 F N -1.360 118.659 119.950 0.114 0.000 2.359 36 F HA 0.480 5.066 4.527 0.098 0.000 0.370 36 F C -2.014 173.882 175.800 0.160 0.000 1.077 36 F CA -3.421 54.651 58.000 0.120 0.000 1.136 36 F CB 0.212 39.283 39.000 0.118 0.000 1.387 36 F HN -0.355 7.917 8.300 -0.048 0.000 0.468 37 P HA 0.032 4.744 4.420 0.225 -0.157 0.230 37 P C 0.984 178.402 177.300 0.196 0.000 1.158 37 P CA 1.300 64.520 63.100 0.199 0.000 0.769 37 P CB 0.277 32.048 31.700 0.118 0.000 0.807 38 T N -4.451 110.230 114.554 0.212 0.000 3.035 38 T HA -0.173 4.241 4.350 0.108 0.000 0.268 38 T C 1.388 176.216 174.700 0.213 0.000 1.109 38 T CA 3.173 65.372 62.100 0.164 0.000 1.119 38 T CB -1.067 67.890 68.868 0.147 0.000 0.900 38 T HN 0.085 8.422 8.240 0.248 0.052 0.503 39 T N -0.309 114.446 114.554 0.334 0.000 2.995 39 T HA -0.086 4.576 4.350 0.521 0.000 0.269 39 T C 1.197 176.205 174.700 0.515 0.000 1.091 39 T CA 3.209 65.598 62.100 0.482 0.000 1.128 39 T CB -0.646 68.541 68.868 0.532 0.000 0.891 39 T HN -0.477 7.929 8.240 0.355 0.047 0.492 40 K N 0.893 121.481 120.400 0.314 0.000 2.442 40 K HA -0.160 4.188 4.320 0.048 0.000 0.198 40 K C 2.029 178.674 176.600 0.076 0.000 1.044 40 K CA 2.630 58.984 56.287 0.112 0.000 0.948 40 K CB -0.492 31.990 32.500 -0.030 0.000 0.762 40 K HN -0.612 7.664 8.250 0.285 0.145 0.472 41 T N -1.865 112.688 114.554 -0.000 0.000 3.113 41 T HA -0.200 4.077 4.350 -0.121 0.000 0.263 41 T C 0.532 175.029 174.700 -0.338 0.000 1.143 41 T CA 2.592 64.576 62.100 -0.194 0.000 1.090 41 T CB -0.436 68.246 68.868 -0.311 0.000 0.922 41 T HN -0.483 7.733 8.240 0.048 0.053 0.521 42 Y N -1.705 118.571 120.300 -0.040 0.000 2.458 42 Y HA 0.035 4.440 4.550 -0.241 0.000 0.256 42 Y C -0.660 174.870 175.900 -0.616 0.000 1.159 42 Y CA 0.189 58.109 58.100 -0.301 0.000 1.261 42 Y CB 1.137 39.373 38.460 -0.373 0.000 1.119 42 Y HN -0.548 7.656 8.280 0.148 0.164 0.524 43 F N -2.483 117.478 119.950 0.020 0.000 2.688 43 F HA 0.493 4.937 4.527 -0.138 0.000 0.376 43 F C -1.447 174.322 175.800 -0.053 0.000 1.428 43 F CA -2.795 55.126 58.000 -0.132 0.000 1.156 43 F CB 0.057 38.868 39.000 -0.316 0.000 1.141 43 F HN -0.407 7.779 8.300 0.119 0.186 0.521 44 P HA -0.045 4.418 4.420 0.073 0.000 0.222 44 P C -0.623 176.793 177.300 0.195 0.000 1.153 44 P CA 1.250 64.428 63.100 0.129 0.000 0.798 44 P CB 0.100 31.842 31.700 0.070 0.000 0.796 45 H N -3.889 115.235 119.070 0.091 0.000 2.536 45 H HA 0.057 4.684 4.556 0.118 0.000 0.276 45 H C -0.975 174.588 175.328 0.391 0.000 1.019 45 H CA -1.073 55.075 56.048 0.167 0.000 1.159 45 H CB -1.515 28.321 29.762 0.124 0.000 1.373 45 H HN -0.172 8.502 8.280 0.715 0.034 0.584 46 F N 0.339 120.153 119.950 -0.227 0.000 2.522 46 F HA -0.001 4.405 4.527 -0.202 0.000 0.324 46 F C -1.396 174.336 175.800 -0.113 0.000 1.077 46 F CA -1.452 56.425 58.000 -0.205 0.000 0.944 46 F CB 3.559 42.439 39.000 -0.200 0.000 1.175 46 F HN -0.819 7.485 8.300 0.159 0.092 0.468 47 D N 2.179 122.559 120.400 -0.035 0.000 2.339 47 D HA 0.030 4.662 4.640 -0.013 0.000 0.241 47 D C -0.995 175.280 176.300 -0.041 0.000 1.183 47 D CA -0.715 53.260 54.000 -0.043 0.000 0.859 47 D CB 0.364 41.120 40.800 -0.074 0.000 1.067 47 D HN 0.182 8.764 8.370 -0.184 -0.322 0.484 48 L N 3.105 124.308 121.223 -0.034 0.000 2.851 48 L HA 0.085 4.414 4.340 -0.018 0.000 0.237 48 L C -0.508 176.367 176.870 0.008 0.000 1.257 48 L CA -0.766 54.044 54.840 -0.049 0.000 1.061 48 L CB -0.486 41.451 42.059 -0.203 0.000 1.372 48 L HN -0.233 7.978 8.230 -0.031 0.000 0.493 49 S N -2.190 113.517 115.700 0.012 0.000 2.617 49 S HA -0.028 4.480 4.470 0.063 0.000 0.269 49 S C -0.203 174.438 174.600 0.069 0.000 1.292 49 S CA -1.164 57.064 58.200 0.047 0.000 1.010 49 S CB 1.159 64.378 63.200 0.032 0.000 0.944 49 S HN -0.585 7.768 8.310 -0.010 -0.050 0.536 50 H N 3.812 122.898 119.070 0.027 0.000 3.107 50 H HA -0.221 4.364 4.556 0.048 0.000 0.301 50 H C 1.091 176.431 175.328 0.020 0.000 0.981 50 H CA 1.958 58.024 56.048 0.031 0.000 1.443 50 H CB 0.166 29.943 29.762 0.025 0.000 1.479 50 H HN 0.196 8.595 8.280 0.199 0.000 0.564 51 G N 5.894 114.372 108.800 -0.536 0.000 2.147 51 G HA2 -0.343 3.389 3.960 -0.381 0.000 0.244 51 G HA3 -0.343 3.381 3.960 -0.394 0.000 0.244 51 G C -0.652 174.152 174.900 -0.161 0.000 1.005 51 G CA 0.131 45.002 45.100 -0.382 0.000 0.713 51 G HN 0.319 8.285 8.290 -0.540 0.000 0.515 52 S N -0.933 114.696 115.700 -0.117 0.000 2.564 52 S HA 0.055 4.474 4.470 -0.085 0.000 0.278 52 S C 0.952 175.483 174.600 -0.115 0.000 1.333 52 S CA -0.241 57.898 58.200 -0.101 0.000 1.048 52 S CB 1.848 64.985 63.200 -0.105 0.000 0.900 52 S HN -0.739 7.476 8.310 -0.110 0.030 0.505 53 A N 4.746 127.500 122.820 -0.111 0.000 1.948 53 A HA -0.434 3.841 4.320 -0.076 0.000 0.220 53 A C 1.985 179.486 177.584 -0.138 0.000 1.177 53 A CA 3.381 55.357 52.037 -0.102 0.000 0.636 53 A CB -0.532 18.416 19.000 -0.087 0.000 0.815 53 A HN 0.652 8.742 8.150 -0.100 0.000 0.449 54 Q N -1.715 117.927 119.800 -0.265 0.000 2.050 54 Q HA -0.360 3.756 4.340 -0.373 0.000 0.202 54 Q C 2.607 178.452 176.000 -0.258 0.000 0.980 54 Q CA 3.121 58.630 55.803 -0.489 0.000 0.840 54 Q CB -0.339 27.721 28.738 -1.130 0.000 0.898 54 Q HN -0.094 7.999 8.270 -0.269 0.015 0.424 55 V N -0.453 119.385 119.914 -0.127 0.000 2.515 55 V HA -0.538 3.749 4.120 0.279 0.000 0.250 55 V C 1.845 177.992 176.094 0.089 0.000 1.058 55 V CA 4.253 66.614 62.300 0.102 0.000 1.064 55 V CB -0.344 31.540 31.823 0.103 0.000 0.675 55 V HN -0.623 7.458 8.190 -0.182 0.000 0.461 56 K N -0.330 120.075 120.400 0.010 0.000 2.057 56 K HA -0.282 4.043 4.320 0.009 0.000 0.206 56 K C 2.710 179.333 176.600 0.038 0.000 1.050 56 K CA 3.723 60.014 56.287 0.006 0.000 0.935 56 K CB -0.369 32.114 32.500 -0.029 0.000 0.715 56 K HN -0.341 7.779 8.250 -0.037 0.108 0.439 57 G N -2.415 106.413 108.800 0.047 0.000 2.408 57 G HA2 -0.201 3.791 3.960 0.054 0.000 0.217 57 G HA3 -0.201 3.799 3.960 0.067 0.000 0.217 57 G C 1.067 176.067 174.900 0.167 0.000 1.150 57 G CA 1.968 47.116 45.100 0.080 0.000 0.776 57 G HN 0.184 8.392 8.290 0.016 0.092 0.542 58 H N 3.056 122.212 119.070 0.143 0.000 2.395 58 H HA -0.104 4.588 4.556 0.227 0.000 0.299 58 H C 2.119 177.536 175.328 0.149 0.000 1.070 58 H CA 2.486 58.664 56.048 0.217 0.000 1.356 58 H CB 0.157 30.140 29.762 0.367 0.000 1.401 58 H HN -0.185 8.271 8.280 0.294 0.000 0.524 59 G N -1.978 106.859 108.800 0.063 0.000 2.442 59 G HA2 -0.433 3.488 3.960 -0.064 0.000 0.219 59 G HA3 -0.433 3.598 3.960 0.024 -0.057 0.219 59 G C 0.786 175.680 174.900 -0.009 0.000 1.141 59 G CA 1.936 47.030 45.100 -0.010 0.000 0.763 59 G HN 0.059 8.423 8.290 0.153 0.017 0.554 60 K N 0.906 121.316 120.400 0.017 0.000 2.103 60 K HA -0.270 4.065 4.320 0.025 0.000 0.204 60 K C 1.894 178.515 176.600 0.035 0.000 1.052 60 K CA 2.639 58.941 56.287 0.025 0.000 0.945 60 K CB -0.147 32.369 32.500 0.026 0.000 0.722 60 K HN -0.579 7.579 8.250 0.037 0.115 0.443 61 K N -0.684 119.731 120.400 0.025 0.000 2.097 61 K HA -0.258 4.101 4.320 0.066 0.000 0.205 61 K C 2.657 179.267 176.600 0.016 0.000 1.050 61 K CA 3.190 59.502 56.287 0.043 0.000 0.938 61 K CB -0.020 32.532 32.500 0.088 0.000 0.718 61 K HN -0.722 7.453 8.250 0.024 0.089 0.442 62 V N -0.583 119.285 119.914 -0.076 0.000 2.515 62 V HA -0.427 3.679 4.120 -0.022 0.000 0.250 62 V C 1.486 177.617 176.094 0.061 0.000 1.058 62 V CA 3.931 66.199 62.300 -0.053 0.000 1.064 62 V CB -0.493 31.234 31.823 -0.160 0.000 0.675 62 V HN -0.180 7.915 8.190 -0.159 0.000 0.461 63 A N -0.265 122.615 122.820 0.100 0.000 1.897 63 A HA -0.318 4.205 4.320 0.339 0.000 0.215 63 A C 1.688 179.415 177.584 0.240 0.000 1.181 63 A CA 3.346 55.520 52.037 0.228 0.000 0.620 63 A CB -0.753 18.352 19.000 0.175 0.000 0.821 63 A HN -0.417 7.652 8.150 0.052 0.112 0.443 64 D N -0.742 119.746 120.400 0.147 0.000 2.144 64 D HA -0.252 4.484 4.640 0.161 0.000 0.200 64 D C 1.998 178.372 176.300 0.123 0.000 0.978 64 D CA 3.371 57.453 54.000 0.135 0.000 0.833 64 D CB -0.415 40.443 40.800 0.096 0.000 0.961 64 D HN -0.122 8.233 8.370 0.107 0.079 0.470 65 A N -1.229 121.651 122.820 0.100 0.000 1.969 65 A HA -0.234 4.136 4.320 0.083 0.000 0.218 65 A C 1.647 179.262 177.584 0.051 0.000 1.169 65 A CA 2.988 55.071 52.037 0.077 0.000 0.635 65 A CB -0.333 18.709 19.000 0.070 0.000 0.810 65 A HN -0.240 7.949 8.150 0.094 0.017 0.445 66 L N -2.664 118.585 121.223 0.044 0.000 2.109 66 L HA -0.371 3.930 4.340 -0.066 0.000 0.207 66 L C 2.050 178.825 176.870 -0.158 0.000 1.086 66 L CA 2.850 57.647 54.840 -0.071 0.000 0.760 66 L CB -0.179 41.797 42.059 -0.139 0.000 0.910 66 L HN -0.504 7.680 8.230 0.090 0.099 0.437 67 T N 1.019 115.595 114.554 0.037 0.000 2.746 67 T HA -0.442 3.899 4.350 -0.015 0.000 0.267 67 T C 2.124 176.855 174.700 0.053 0.000 1.039 67 T CA 4.961 67.141 62.100 0.133 0.000 1.142 67 T CB -0.681 68.405 68.868 0.363 0.000 0.866 67 T HN -0.022 8.324 8.240 0.177 0.000 0.444 68 N N 1.325 120.077 118.700 0.087 0.000 2.188 68 N HA -0.273 4.532 4.740 0.107 0.000 0.184 68 N C 1.517 177.114 175.510 0.145 0.000 1.018 68 N CA 2.859 55.986 53.050 0.129 0.000 0.858 68 N CB -0.199 38.385 38.487 0.161 0.000 0.989 68 N HN -0.373 8.067 8.380 0.100 0.000 0.426 69 A N -1.307 121.570 122.820 0.096 0.000 1.902 69 A HA -0.279 4.124 4.320 0.138 0.000 0.217 69 A C 1.567 179.232 177.584 0.135 0.000 1.181 69 A CA 2.779 54.889 52.037 0.122 0.000 0.623 69 A CB -0.386 18.665 19.000 0.084 0.000 0.818 69 A HN -0.738 7.351 8.150 0.062 0.098 0.443 70 V N -1.711 118.206 119.914 0.006 0.000 2.427 70 V HA -0.450 3.592 4.120 -0.131 0.000 0.248 70 V C 2.164 178.200 176.094 -0.096 0.000 1.051 70 V CA 4.235 66.449 62.300 -0.144 0.000 1.048 70 V CB -0.330 31.260 31.823 -0.387 0.000 0.666 70 V HN -0.422 7.647 8.190 -0.056 0.088 0.456 71 A N -1.755 120.998 122.820 -0.113 0.000 2.121 71 A HA -0.187 4.030 4.320 -0.172 0.000 0.218 71 A C 0.517 177.868 177.584 -0.387 0.000 1.154 71 A CA 2.215 54.105 52.037 -0.245 0.000 0.679 71 A CB -0.189 18.621 19.000 -0.316 0.000 0.795 71 A HN -0.388 7.637 8.150 -0.078 0.079 0.458 72 H N -3.478 115.604 119.070 0.020 0.000 2.674 72 H HA 0.265 4.832 4.556 0.018 0.000 0.235 72 H C 0.121 175.467 175.328 0.030 0.000 1.330 72 H CA -1.202 54.859 56.048 0.022 0.000 1.052 72 H CB -0.162 29.613 29.762 0.021 0.000 1.954 72 H HN -0.617 7.497 8.280 0.016 0.176 0.566 73 V N 0.817 120.792 119.914 0.101 0.000 2.759 73 V HA -0.361 3.918 4.120 0.148 -0.070 0.256 73 V C -0.149 175.994 176.094 0.082 0.000 1.080 73 V CA 2.085 64.448 62.300 0.104 0.000 1.101 73 V CB 0.309 32.169 31.823 0.062 0.000 0.698 73 V HN -0.928 7.288 8.190 0.043 0.000 0.477 74 D N -2.459 117.984 120.400 0.071 0.000 2.349 74 D HA -0.019 4.646 4.640 0.042 0.000 0.224 74 D C -0.785 175.545 176.300 0.050 0.000 1.029 74 D CA 1.631 55.662 54.000 0.052 0.000 0.879 74 D CB 0.015 40.842 40.800 0.045 0.000 0.906 74 D HN -0.086 8.298 8.370 0.077 0.032 0.528 75 D N -1.778 118.662 120.400 0.066 0.000 3.118 75 D HA 0.194 4.847 4.640 0.021 0.000 0.259 75 D C -0.917 175.402 176.300 0.032 0.000 1.292 75 D CA -0.113 53.910 54.000 0.038 0.000 0.784 75 D CB -0.074 40.742 40.800 0.028 0.000 1.413 75 D HN -0.519 7.720 8.370 0.096 0.188 0.583 76 M N 0.418 120.035 119.600 0.028 0.000 2.254 76 M HA 0.159 4.664 4.480 0.040 0.000 0.265 76 M C -1.455 174.835 176.300 -0.018 0.000 1.066 76 M CA 5.353 60.662 55.300 0.014 0.000 1.123 76 M CB -1.745 30.851 32.600 -0.005 0.000 1.388 76 M HN 0.264 8.569 8.290 0.026 0.000 0.425 77 P HA -0.238 4.160 4.420 -0.038 0.000 0.216 77 P C 0.464 177.747 177.300 -0.028 0.000 1.150 77 P CA 3.305 66.386 63.100 -0.031 0.000 0.837 77 P CB -0.251 31.432 31.700 -0.028 0.000 0.786 78 N N -5.278 113.402 118.700 -0.034 0.000 2.354 78 N HA -0.254 4.466 4.740 -0.032 0.000 0.179 78 N C 1.076 176.545 175.510 -0.068 0.000 1.021 78 N CA 2.435 55.457 53.050 -0.046 0.000 0.887 78 N CB -0.310 38.143 38.487 -0.057 0.000 0.974 78 N HN -0.443 7.918 8.380 -0.032 0.000 0.437 79 A N -1.951 120.824 122.820 -0.076 0.000 1.975 79 A HA -0.068 4.166 4.320 -0.144 0.000 0.215 79 A C 0.800 178.372 177.584 -0.019 0.000 1.170 79 A CA 1.820 53.805 52.037 -0.086 0.000 0.656 79 A CB 0.398 19.364 19.000 -0.057 0.000 0.821 79 A HN -0.825 7.199 8.150 -0.058 0.091 0.449 80 L N -4.152 117.065 121.223 -0.010 0.000 2.700 80 L HA 0.195 4.548 4.340 0.021 0.000 0.234 80 L C 0.725 177.602 176.870 0.012 0.000 1.156 80 L CA -0.795 54.047 54.840 0.004 0.000 0.946 80 L CB -0.224 41.823 42.059 -0.020 0.000 1.216 80 L HN -0.119 8.098 8.230 -0.021 0.000 0.493 81 S N 1.716 117.419 115.700 0.005 0.000 2.359 81 S HA -0.353 4.154 4.470 0.012 -0.029 0.222 81 S C 1.989 176.613 174.600 0.040 0.000 1.038 81 S CA 3.967 62.176 58.200 0.015 0.000 1.051 81 S CB -0.306 62.898 63.200 0.006 0.000 0.944 81 S HN -0.359 7.865 8.310 -0.007 0.082 0.433 82 A N -0.035 122.812 122.820 0.044 0.000 1.933 82 A HA -0.217 4.140 4.320 0.062 0.000 0.218 82 A C 1.825 179.462 177.584 0.089 0.000 1.175 82 A CA 2.914 54.988 52.037 0.062 0.000 0.628 82 A CB -0.785 18.247 19.000 0.054 0.000 0.814 82 A HN 0.331 8.501 8.150 0.033 0.000 0.444 83 L N -3.126 118.159 121.223 0.104 0.000 2.156 83 L HA -0.253 4.203 4.340 0.193 0.000 0.208 83 L C 1.890 178.903 176.870 0.238 0.000 1.095 83 L CA 2.261 57.209 54.840 0.180 0.000 0.770 83 L CB -0.020 42.139 42.059 0.166 0.000 0.914 83 L HN -0.253 8.026 8.230 0.081 0.000 0.439 84 S N -0.423 115.353 115.700 0.128 0.000 2.406 84 S HA -0.185 4.368 4.470 0.138 0.000 0.228 84 S C 2.298 176.946 174.600 0.079 0.000 1.020 84 S CA 2.628 60.889 58.200 0.102 0.000 0.965 84 S CB -0.864 62.350 63.200 0.023 0.000 0.798 84 S HN -0.005 8.333 8.310 0.085 0.023 0.488 85 D N 4.031 124.471 120.400 0.066 0.000 2.144 85 D HA -0.180 4.426 4.640 -0.056 0.000 0.200 85 D C 1.910 178.235 176.300 0.042 0.000 0.978 85 D CA 3.456 57.490 54.000 0.056 0.000 0.833 85 D CB -0.262 40.628 40.800 0.150 0.000 0.961 85 D HN -0.430 7.989 8.370 0.081 0.000 0.470 86 L N -0.320 120.948 121.223 0.076 0.000 2.056 86 L HA -0.325 4.024 4.340 0.016 0.000 0.207 86 L C 1.399 178.234 176.870 -0.058 0.000 1.078 86 L CA 3.322 58.172 54.840 0.016 0.000 0.749 86 L CB -0.072 41.994 42.059 0.011 0.000 0.901 86 L HN -0.419 7.777 8.230 0.107 0.098 0.433 87 H N -2.131 116.961 119.070 0.037 0.000 2.502 87 H HA -0.206 4.381 4.556 0.051 0.000 0.283 87 H C 1.375 176.645 175.328 -0.097 0.000 1.015 87 H CA 3.853 59.950 56.048 0.082 0.000 1.298 87 H CB -0.042 29.888 29.762 0.281 0.000 1.411 87 H HN -0.318 8.141 8.280 0.298 0.000 0.556 88 A N -1.293 121.442 122.820 -0.143 0.000 1.878 88 A HA -0.154 3.422 4.320 -1.240 0.000 0.213 88 A C 1.291 178.517 177.584 -0.598 0.000 1.192 88 A CA 2.498 54.163 52.037 -0.621 0.000 0.619 88 A CB -0.172 18.494 19.000 -0.557 0.000 0.837 88 A HN -0.560 7.442 8.150 -0.048 0.119 0.446 89 H N -4.369 114.613 119.070 -0.147 0.000 2.595 89 H HA 0.140 4.614 4.556 -0.136 0.000 0.265 89 H C 0.866 176.129 175.328 -0.109 0.000 0.953 89 H CA 1.284 57.261 56.048 -0.118 0.000 1.197 89 H CB 0.970 30.692 29.762 -0.068 0.000 1.438 89 H HN -0.232 7.857 8.280 -0.318 0.000 0.531 90 K N -1.857 118.526 120.400 -0.028 0.000 2.448 90 K HA 0.096 4.395 4.320 -0.035 0.000 0.220 90 K C 1.351 177.894 176.600 -0.096 0.000 1.259 90 K CA 0.601 56.856 56.287 -0.053 0.000 0.810 90 K CB 1.888 34.359 32.500 -0.048 0.000 1.540 90 K HN -0.680 7.529 8.250 -0.069 0.000 0.434 91 L N -2.453 118.688 121.223 -0.137 0.000 2.046 91 L HA -0.260 3.992 4.340 -0.147 0.000 0.208 91 L C 0.237 177.058 176.870 -0.083 0.000 1.077 91 L CA 1.760 56.509 54.840 -0.152 0.000 0.747 91 L CB 0.454 42.346 42.059 -0.278 0.000 0.896 91 L HN -0.348 7.790 8.230 -0.153 0.000 0.432 92 R N -4.686 115.750 120.500 -0.107 0.000 3.092 92 R HA -0.424 3.810 4.340 -0.338 -0.097 0.245 92 R C -1.208 175.136 176.300 0.073 0.000 0.881 92 R CA 0.323 56.353 56.100 -0.116 0.000 0.614 92 R CB -2.675 27.558 30.300 -0.111 0.000 1.128 92 R HN -0.446 7.734 8.270 -0.151 0.000 0.483 93 V N -0.769 119.227 119.914 0.137 0.000 2.498 93 V HA -0.123 3.784 4.120 -0.355 0.000 0.279 93 V C -0.295 175.956 176.094 0.261 0.000 1.048 93 V CA -0.847 61.408 62.300 -0.075 0.000 0.967 93 V CB 0.306 31.960 31.823 -0.282 0.000 0.988 93 V HN -0.495 7.847 8.190 0.253 0.000 0.473 94 D N 8.243 128.773 120.400 0.216 0.000 2.458 94 D HA 0.024 4.845 4.640 0.301 0.000 0.243 94 D C 0.381 176.823 176.300 0.236 0.000 1.146 94 D CA -1.017 53.139 54.000 0.259 0.000 0.877 94 D CB 1.901 42.844 40.800 0.238 0.000 1.176 94 D HN -0.448 8.059 8.370 0.228 0.000 0.461 95 P HA -0.219 4.286 4.420 0.141 0.000 0.218 95 P C 1.078 178.475 177.300 0.162 0.000 1.146 95 P CA 2.085 65.235 63.100 0.083 0.000 0.820 95 P CB 0.100 31.700 31.700 -0.166 0.000 0.778 96 V N -1.853 118.122 119.914 0.102 0.000 2.720 96 V HA -0.406 3.729 4.120 0.025 0.000 0.256 96 V C 0.684 176.803 176.094 0.041 0.000 1.082 96 V CA 2.645 64.978 62.300 0.054 0.000 1.101 96 V CB 0.036 31.882 31.823 0.039 0.000 0.693 96 V HN -0.366 8.113 8.190 0.101 -0.229 0.479 97 N N -1.052 117.686 118.700 0.063 0.000 2.494 97 N HA -0.183 4.526 4.740 -0.052 0.000 0.182 97 N C 1.444 176.877 175.510 -0.129 0.000 1.076 97 N CA 2.730 55.753 53.050 -0.046 0.000 0.908 97 N CB 0.224 38.657 38.487 -0.090 0.000 0.967 97 N HN -0.245 8.174 8.380 0.113 0.029 0.449 98 F N -0.716 119.180 119.950 -0.091 0.000 2.325 98 F HA -0.252 4.226 4.527 -0.082 0.000 0.299 98 F C 1.568 177.317 175.800 -0.084 0.000 1.090 98 F CA 3.675 61.616 58.000 -0.099 0.000 1.392 98 F CB -0.133 38.781 39.000 -0.143 0.000 1.053 98 F HN -0.430 7.910 8.300 0.331 0.158 0.521 99 K N -0.853 119.587 120.400 0.066 0.000 2.167 99 K HA -0.267 4.075 4.320 0.038 0.000 0.203 99 K C 1.682 178.256 176.600 -0.045 0.000 1.052 99 K CA 3.188 59.478 56.287 0.006 0.000 0.956 99 K CB -0.090 32.391 32.500 -0.032 0.000 0.735 99 K HN -0.703 7.567 8.250 0.072 0.023 0.451 100 L N -1.857 119.277 121.223 -0.149 0.000 2.093 100 L HA -0.275 3.819 4.340 -0.411 0.000 0.208 100 L C 1.824 178.690 176.870 -0.006 0.000 1.085 100 L CA 2.842 57.516 54.840 -0.277 0.000 0.755 100 L CB -0.402 41.364 42.059 -0.488 0.000 0.904 100 L HN -0.710 7.346 8.230 -0.133 0.094 0.435 101 L N -1.402 119.813 121.223 -0.014 0.000 2.109 101 L HA -0.266 4.089 4.340 0.026 0.000 0.207 101 L C 1.601 178.502 176.870 0.051 0.000 1.086 101 L CA 2.784 57.629 54.840 0.009 0.000 0.760 101 L CB -0.380 41.643 42.059 -0.060 0.000 0.910 101 L HN -0.606 7.589 8.230 -0.059 0.000 0.437 102 S N -0.389 115.351 115.700 0.067 0.000 2.368 102 S HA -0.321 4.197 4.470 0.080 0.000 0.225 102 S C 2.068 176.751 174.600 0.139 0.000 1.030 102 S CA 3.863 62.119 58.200 0.093 0.000 0.999 102 S CB -0.734 62.518 63.200 0.086 0.000 0.844 102 S HN -0.437 7.903 8.310 0.050 0.000 0.459 103 H N 3.597 122.709 119.070 0.070 0.000 2.321 103 H HA -0.271 4.351 4.556 0.111 0.000 0.300 103 H C 1.613 177.004 175.328 0.104 0.000 1.087 103 H CA 4.081 60.191 56.048 0.103 0.000 1.319 103 H CB -0.004 29.833 29.762 0.126 0.000 1.379 103 H HN -0.404 8.010 8.280 0.224 0.000 0.501 104 C N -1.222 118.098 119.300 0.033 0.000 2.419 104 C HA -0.263 4.096 4.460 -0.168 0.000 0.281 104 C C 2.554 177.504 174.990 -0.067 0.000 1.336 104 C CA 4.267 63.256 59.018 -0.050 0.000 1.770 104 C CB -1.848 25.931 27.740 0.065 0.000 1.929 104 C HN -0.446 7.904 8.230 0.201 0.000 0.509 105 L N 0.068 121.289 121.223 -0.004 0.000 2.072 105 L HA -0.373 3.986 4.340 0.032 0.000 0.205 105 L C 2.074 178.949 176.870 0.007 0.000 1.079 105 L CA 3.126 57.988 54.840 0.037 0.000 0.752 105 L CB -0.257 41.868 42.059 0.109 0.000 0.906 105 L HN -0.329 7.799 8.230 0.033 0.122 0.436 106 L N -1.235 119.988 121.223 0.001 0.000 2.042 106 L HA -0.439 3.959 4.340 0.096 0.000 0.210 106 L C 2.410 179.141 176.870 -0.231 0.000 1.076 106 L CA 3.317 58.150 54.840 -0.013 0.000 0.749 106 L CB -0.471 41.624 42.059 0.061 0.000 0.893 106 L HN -0.278 7.894 8.230 0.020 0.070 0.432 107 V N -1.165 118.577 119.914 -0.286 0.000 2.343 107 V HA -0.474 3.426 4.120 -0.366 0.000 0.247 107 V C 1.958 177.871 176.094 -0.303 0.000 1.051 107 V CA 4.832 66.934 62.300 -0.331 0.000 1.036 107 V CB -0.533 31.095 31.823 -0.325 0.000 0.654 107 V HN -0.027 7.978 8.190 -0.283 0.014 0.451 108 T N 1.717 116.141 114.554 -0.218 0.000 2.777 108 T HA -0.286 3.968 4.350 -0.159 0.000 0.266 108 T C 1.848 176.399 174.700 -0.248 0.000 1.040 108 T CA 4.995 66.988 62.100 -0.178 0.000 1.141 108 T CB 0.048 68.850 68.868 -0.108 0.000 0.868 108 T HN -0.730 7.287 8.240 -0.181 0.115 0.444 109 L N -0.266 120.811 121.223 -0.244 0.000 2.093 109 L HA -0.427 3.742 4.340 -0.285 0.000 0.208 109 L C 1.753 178.385 176.870 -0.397 0.000 1.085 109 L CA 2.920 57.624 54.840 -0.227 0.000 0.755 109 L CB -0.765 41.309 42.059 0.024 0.000 0.904 109 L HN 0.071 8.196 8.230 -0.175 0.000 0.435 110 A N -1.836 120.526 122.820 -0.763 0.000 1.969 110 A HA -0.301 3.131 4.320 -1.480 0.000 0.218 110 A C 1.032 178.285 177.584 -0.551 0.000 1.169 110 A CA 2.587 53.951 52.037 -1.122 0.000 0.635 110 A CB -0.646 17.549 19.000 -1.342 0.000 0.810 110 A HN -0.109 7.544 8.150 -0.653 0.105 0.445 111 A N -5.417 117.137 122.820 -0.443 0.000 2.169 111 A HA -0.100 4.010 4.320 -0.349 0.000 0.212 111 A C 0.643 177.932 177.584 -0.492 0.000 1.153 111 A CA 1.821 53.608 52.037 -0.418 0.000 0.756 111 A CB 0.017 18.758 19.000 -0.432 0.000 0.813 111 A HN -0.323 7.449 8.150 -0.434 0.118 0.471 112 H N -5.393 113.476 119.070 -0.335 0.000 3.046 112 H HA 0.165 4.595 4.556 -0.210 0.000 0.262 112 H C -0.147 175.081 175.328 -0.167 0.000 1.044 112 H CA 0.544 56.420 56.048 -0.287 0.000 1.209 112 H CB 2.893 32.323 29.762 -0.553 0.000 1.507 112 H HN -0.659 7.290 8.280 -0.269 0.169 0.507 113 L N 1.617 122.810 121.223 -0.049 0.000 2.679 113 L HA 0.595 4.961 4.340 0.043 0.000 0.238 113 L C -2.515 174.377 176.870 0.036 0.000 1.330 113 L CA -2.660 52.194 54.840 0.024 0.000 0.935 113 L CB -0.256 41.853 42.059 0.084 0.000 1.243 113 L HN -0.325 7.821 8.230 -0.139 0.000 0.484 114 P HA -0.135 4.290 4.420 0.008 0.000 0.216 114 P C -0.149 177.189 177.300 0.063 0.000 1.150 114 P CA 1.989 65.100 63.100 0.019 0.000 0.837 114 P CB 0.223 31.919 31.700 -0.006 0.000 0.786 115 A N -3.967 118.888 122.820 0.058 0.000 2.021 115 A HA -0.076 4.276 4.320 0.053 0.000 0.216 115 A C 1.100 178.728 177.584 0.074 0.000 1.163 115 A CA 1.687 53.758 52.037 0.058 0.000 0.676 115 A CB -0.549 18.475 19.000 0.040 0.000 0.818 115 A HN 0.136 8.314 8.150 0.047 0.000 0.453 116 E N -2.054 118.205 120.200 0.098 0.000 2.400 116 E HA 0.023 4.412 4.350 0.066 0.000 0.195 116 E C 0.218 176.899 176.600 0.134 0.000 1.012 116 E CA 0.626 57.086 56.400 0.100 0.000 0.875 116 E CB 0.368 30.128 29.700 0.100 0.000 0.859 116 E HN -0.362 8.061 8.360 0.104 0.000 0.498 117 F N 1.792 121.751 119.950 0.016 0.000 2.666 117 F HA 0.015 4.559 4.527 0.029 0.000 0.362 117 F C -0.776 175.052 175.800 0.045 0.000 1.190 117 F CA -0.760 57.251 58.000 0.019 0.000 1.328 117 F CB -0.936 38.052 39.000 -0.019 0.000 1.682 117 F HN -0.765 7.698 8.300 0.272 0.000 0.623 118 T N 0.567 115.088 114.554 -0.056 0.000 2.816 118 T HA 0.377 4.744 4.350 0.027 0.000 0.282 118 T C -0.788 173.845 174.700 -0.112 0.000 0.993 118 T CA -2.808 59.270 62.100 -0.037 0.000 0.994 118 T CB 0.491 69.348 68.868 -0.019 0.000 1.025 118 T HN -0.287 7.855 8.240 -0.057 0.064 0.529 119 P HA -0.160 4.233 4.420 -0.046 0.000 0.216 119 P C 1.080 178.324 177.300 -0.094 0.000 1.150 119 P CA 2.969 66.033 63.100 -0.061 0.000 0.837 119 P CB -0.211 31.467 31.700 -0.035 0.000 0.786 120 A N -4.882 117.894 122.820 -0.073 0.000 2.015 120 A HA -0.077 4.207 4.320 -0.061 0.000 0.219 120 A C 2.404 179.944 177.584 -0.073 0.000 1.163 120 A CA 2.660 54.659 52.037 -0.063 0.000 0.646 120 A CB -0.761 18.214 19.000 -0.041 0.000 0.806 120 A HN 0.318 8.420 8.150 -0.057 0.014 0.448 121 V N -1.534 118.313 119.914 -0.111 0.000 2.649 121 V HA -0.501 3.575 4.120 -0.072 0.000 0.248 121 V C 0.915 176.891 176.094 -0.196 0.000 1.054 121 V CA 3.664 65.887 62.300 -0.128 0.000 1.073 121 V CB 0.158 31.907 31.823 -0.124 0.000 0.699 121 V HN -0.622 7.357 8.190 -0.124 0.137 0.463 122 H N 1.332 120.099 119.070 -0.505 0.000 2.321 122 H HA -0.413 3.636 4.556 -0.845 0.000 0.300 122 H C 1.386 176.600 175.328 -0.189 0.000 1.087 122 H CA 3.759 59.451 56.048 -0.594 0.000 1.319 122 H CB 0.481 29.881 29.762 -0.604 0.000 1.379 122 H HN -0.019 8.008 8.280 -0.261 0.096 0.501 123 A N -2.689 120.119 122.820 -0.019 0.000 1.858 123 A HA -0.373 3.928 4.320 -0.032 0.000 0.216 123 A C 2.124 179.727 177.584 0.033 0.000 1.190 123 A CA 3.364 55.387 52.037 -0.024 0.000 0.617 123 A CB -0.787 18.174 19.000 -0.065 0.000 0.827 123 A HN -0.295 7.811 8.150 -0.073 0.000 0.443 124 S N -0.101 115.609 115.700 0.017 0.000 2.400 124 S HA -0.241 4.255 4.470 0.043 0.000 0.232 124 S C 2.455 177.114 174.600 0.098 0.000 1.025 124 S CA 3.631 61.855 58.200 0.039 0.000 0.993 124 S CB -0.554 62.649 63.200 0.005 0.000 0.808 124 S HN -0.673 7.629 8.310 -0.014 0.000 0.478 125 L N 0.460 121.747 121.223 0.107 0.000 2.109 125 L HA -0.332 4.141 4.340 0.222 0.000 0.207 125 L C 1.420 178.431 176.870 0.235 0.000 1.086 125 L CA 3.083 58.039 54.840 0.194 0.000 0.760 125 L CB -0.322 41.850 42.059 0.188 0.000 0.910 125 L HN -0.230 8.022 8.230 0.061 0.015 0.437 126 D N -0.694 119.823 120.400 0.195 0.000 2.178 126 D HA -0.259 4.490 4.640 0.182 0.000 0.202 126 D C 2.334 178.701 176.300 0.112 0.000 0.974 126 D CA 3.566 57.669 54.000 0.172 0.000 0.841 126 D CB 0.089 40.999 40.800 0.183 0.000 0.953 126 D HN -0.405 7.973 8.370 0.179 0.098 0.478 127 K N -1.027 119.437 120.400 0.106 0.000 2.062 127 K HA -0.236 4.106 4.320 0.037 0.000 0.205 127 K C 2.086 178.734 176.600 0.080 0.000 1.051 127 K CA 2.858 59.187 56.287 0.070 0.000 0.941 127 K CB 0.006 32.544 32.500 0.063 0.000 0.719 127 K HN -0.530 7.773 8.250 0.115 0.015 0.440 128 F N 1.696 121.639 119.950 -0.011 0.000 2.134 128 F HA -0.361 4.140 4.527 -0.043 0.000 0.299 128 F C 1.173 176.948 175.800 -0.041 0.000 1.097 128 F CA 3.354 61.333 58.000 -0.035 0.000 1.264 128 F CB 0.112 39.085 39.000 -0.046 0.000 1.001 128 F HN -0.384 8.078 8.300 0.270 0.000 0.479 129 L N -3.959 117.179 121.223 -0.142 0.000 2.395 129 L HA -0.350 3.721 4.340 -0.448 0.000 0.218 129 L C 1.781 178.551 176.870 -0.167 0.000 1.130 129 L CA 1.619 56.330 54.840 -0.215 0.000 0.826 129 L CB -0.817 41.245 42.059 0.004 0.000 0.941 129 L HN 0.033 8.326 8.230 0.104 0.000 0.451 130 A N -0.364 122.390 122.820 -0.111 0.000 1.930 130 A HA -0.217 4.054 4.320 -0.082 0.000 0.215 130 A C 1.680 179.171 177.584 -0.155 0.000 1.176 130 A CA 2.954 54.933 52.037 -0.097 0.000 0.632 130 A CB -0.862 18.109 19.000 -0.049 0.000 0.819 130 A HN -0.416 7.540 8.150 -0.066 0.154 0.445 131 S N 0.671 116.261 115.700 -0.183 0.000 2.368 131 S HA -0.200 4.180 4.470 -0.151 0.000 0.224 131 S C 2.205 176.649 174.600 -0.259 0.000 1.029 131 S CA 3.925 62.010 58.200 -0.192 0.000 0.988 131 S CB -0.588 62.521 63.200 -0.152 0.000 0.838 131 S HN -0.356 7.760 8.310 -0.177 0.089 0.462 132 V N 1.134 120.820 119.914 -0.380 0.000 2.343 132 V HA -0.464 3.470 4.120 -0.310 0.000 0.247 132 V C 1.758 177.688 176.094 -0.274 0.000 1.051 132 V CA 4.732 66.816 62.300 -0.359 0.000 1.036 132 V CB -0.784 30.750 31.823 -0.483 0.000 0.654 132 V HN -0.092 7.802 8.190 -0.495 0.000 0.451 133 S N 0.216 115.764 115.700 -0.254 0.000 2.356 133 S HA -0.262 4.002 4.470 -0.343 0.000 0.223 133 S C 2.209 176.516 174.600 -0.489 0.000 1.032 133 S CA 3.857 61.854 58.200 -0.338 0.000 1.005 133 S CB -0.447 62.634 63.200 -0.199 0.000 0.867 133 S HN -0.495 7.671 8.310 -0.239 0.000 0.449 134 T N 4.970 119.322 114.554 -0.336 0.000 2.720 134 T HA -0.349 3.793 4.350 -0.347 0.000 0.268 134 T C 2.230 176.757 174.700 -0.289 0.000 1.037 134 T CA 4.105 66.023 62.100 -0.303 0.000 1.144 134 T CB -0.010 68.737 68.868 -0.202 0.000 0.864 134 T HN -0.361 7.718 8.240 -0.268 0.000 0.444 135 V N 0.934 120.702 119.914 -0.242 0.000 2.427 135 V HA -0.274 3.755 4.120 -0.152 0.000 0.248 135 V C 1.985 177.958 176.094 -0.201 0.000 1.051 135 V CA 3.721 65.910 62.300 -0.184 0.000 1.048 135 V CB -0.369 31.368 31.823 -0.143 0.000 0.666 135 V HN -0.262 7.784 8.190 -0.241 0.000 0.456 136 L N -3.591 117.461 121.223 -0.284 0.000 2.376 136 L HA -0.127 4.132 4.340 -0.136 0.000 0.219 136 L C 1.187 177.852 176.870 -0.342 0.000 1.133 136 L CA 2.175 56.850 54.840 -0.275 0.000 0.816 136 L CB -0.282 41.589 42.059 -0.313 0.000 0.933 136 L HN -0.257 7.685 8.230 -0.331 0.089 0.449 137 T N -9.083 105.139 114.554 -0.553 0.000 3.182 137 T HA 0.160 4.038 4.350 -0.786 0.000 0.277 137 T C 0.619 175.079 174.700 -0.398 0.000 1.013 137 T CA -1.173 60.474 62.100 -0.755 0.000 0.900 137 T CB 0.071 68.245 68.868 -1.158 0.000 1.098 137 T HN -0.475 7.283 8.240 -0.527 0.166 0.543 138 S N 2.027 117.602 115.700 -0.208 0.000 2.522 138 S HA -0.060 4.328 4.470 -0.138 0.000 0.227 138 S C 0.729 175.313 174.600 -0.026 0.000 0.986 138 S CA 2.179 60.309 58.200 -0.116 0.000 0.929 138 S CB -0.125 63.014 63.200 -0.100 0.000 0.769 138 S HN -0.464 7.564 8.310 -0.201 0.160 0.529 139 K N -1.265 119.155 120.400 0.034 0.000 2.455 139 K HA 0.180 4.521 4.320 0.035 0.000 0.206 139 K C -0.540 176.104 176.600 0.074 0.000 1.027 139 K CA -0.815 55.496 56.287 0.040 0.000 1.113 139 K CB -0.529 31.961 32.500 -0.018 0.000 0.850 139 K HN -0.082 8.151 8.250 0.055 0.049 0.503 140 Y N -0.834 119.397 120.300 -0.114 0.000 2.293 140 Y HA -0.376 4.101 4.550 -0.122 0.000 0.291 140 Y C -0.291 175.585 175.900 -0.039 0.000 1.137 140 Y CA 1.560 59.605 58.100 -0.090 0.000 1.202 140 Y CB 0.931 39.345 38.460 -0.076 0.000 0.990 140 Y HN -0.787 7.587 8.280 0.270 0.068 0.537 141 R N 0.000 120.573 120.500 0.121 0.000 2.786 141 R HA 0.000 4.379 4.340 0.065 0.000 0.208 141 R CA 0.000 56.144 56.100 0.073 0.000 0.921 141 R CB 0.000 30.341 30.300 0.068 0.000 0.687 141 R HN 0.000 8.344 8.270 0.123 0.000 0.535