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 1cff_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N 0.845 121.238 120.400 -0.011 0.000 6.041 2 D HA -0.146 4.487 4.640 -0.010 0.000 0.239 2 D C -0.906 175.385 176.300 -0.014 0.000 1.667 2 D CA 0.524 54.516 54.000 -0.013 0.000 1.478 2 D CB 0.603 41.393 40.800 -0.017 0.000 0.683 2 D HN -0.028 8.337 8.370 -0.009 0.000 0.375 3 Q N 1.240 121.034 119.800 -0.010 0.000 2.349 3 Q HA 0.177 4.511 4.340 -0.011 0.000 0.254 3 Q C -0.138 175.857 176.000 -0.008 0.000 0.980 3 Q CA -0.490 55.308 55.803 -0.008 0.000 0.924 3 Q CB 0.333 29.071 28.738 -0.001 0.000 1.209 3 Q HN 0.119 8.385 8.270 -0.007 0.000 0.445 4 L N 4.009 125.222 121.223 -0.017 0.000 2.525 4 L HA 0.123 4.452 4.340 -0.018 0.000 0.278 4 L C -0.153 176.720 176.870 0.006 0.000 1.218 4 L CA -0.029 54.800 54.840 -0.017 0.000 0.878 4 L CB 0.127 42.159 42.059 -0.044 0.000 1.127 4 L HN 0.143 8.360 8.230 -0.023 0.000 0.492 5 T N -1.021 113.542 114.554 0.016 0.000 2.919 5 T HA 0.041 4.409 4.350 0.030 0.000 0.302 5 T C 0.423 175.164 174.700 0.068 0.000 1.031 5 T CA -0.297 61.824 62.100 0.035 0.000 1.127 5 T CB 1.077 69.963 68.868 0.030 0.000 0.952 5 T HN -0.010 8.234 8.240 0.007 0.000 0.540 6 E N 2.501 122.747 120.200 0.077 0.000 2.447 6 E HA -0.117 4.342 4.350 0.182 0.000 0.195 6 E C 1.524 178.183 176.600 0.098 0.000 1.028 6 E CA 1.929 58.399 56.400 0.116 0.000 0.876 6 E CB 0.389 30.144 29.700 0.091 0.000 0.885 6 E HN 0.547 8.940 8.360 0.056 0.000 0.500 7 E N 0.122 120.363 120.200 0.068 0.000 2.005 7 E HA -0.250 4.125 4.350 0.041 0.000 0.191 7 E C 2.147 178.787 176.600 0.067 0.000 0.987 7 E CA 2.930 59.361 56.400 0.052 0.000 0.814 7 E CB -0.260 29.462 29.700 0.036 0.000 0.772 7 E HN 0.323 8.675 8.360 0.059 0.043 0.453 8 Q N -0.966 118.875 119.800 0.070 0.000 1.993 8 Q HA -0.257 4.123 4.340 0.067 0.000 0.202 8 Q C 2.447 178.529 176.000 0.138 0.000 0.984 8 Q CA 2.766 58.616 55.803 0.078 0.000 0.837 8 Q CB -0.351 28.418 28.738 0.052 0.000 0.902 8 Q HN 0.243 8.548 8.270 0.059 0.000 0.423 9 I N -1.046 119.630 120.570 0.177 0.000 2.145 9 I HA -0.499 3.858 4.170 0.312 0.000 0.244 9 I C 1.107 177.507 176.117 0.472 0.000 1.075 9 I CA 2.628 64.129 61.300 0.335 0.000 1.332 9 I CB -0.102 38.075 38.000 0.296 0.000 1.033 9 I HN -0.501 7.787 8.210 0.131 0.000 0.410 10 A N -1.671 121.313 122.820 0.274 0.000 1.927 10 A HA -0.429 3.704 4.320 -0.312 0.000 0.220 10 A C 2.044 179.619 177.584 -0.015 0.000 1.185 10 A CA 3.427 55.456 52.037 -0.014 0.000 0.639 10 A CB -1.207 17.774 19.000 -0.031 0.000 0.820 10 A HN -0.325 7.864 8.150 0.233 0.101 0.451 11 E N -1.900 118.351 120.200 0.086 0.000 2.058 11 E HA -0.338 4.038 4.350 0.043 0.000 0.194 11 E C 2.245 178.937 176.600 0.154 0.000 0.997 11 E CA 2.458 58.912 56.400 0.090 0.000 0.801 11 E CB -0.667 29.091 29.700 0.097 0.000 0.746 11 E HN -0.111 8.190 8.360 0.112 0.126 0.450 12 F N 0.941 120.940 119.950 0.080 0.000 2.202 12 F HA -0.288 4.270 4.527 0.052 0.000 0.301 12 F C 1.577 177.466 175.800 0.148 0.000 1.082 12 F CA 1.712 59.769 58.000 0.096 0.000 1.313 12 F CB 0.008 39.061 39.000 0.088 0.000 1.024 12 F HN -0.210 8.207 8.300 0.358 0.098 0.495 13 K N 0.019 120.359 120.400 -0.100 0.000 2.097 13 K HA -0.362 3.717 4.320 -0.401 0.000 0.205 13 K C 2.289 178.810 176.600 -0.132 0.000 1.050 13 K CA 3.192 59.233 56.287 -0.411 0.000 0.938 13 K CB -0.479 31.317 32.500 -1.172 0.000 0.718 13 K HN 0.178 8.323 8.250 0.070 0.147 0.442 14 E N -1.969 118.181 120.200 -0.085 0.000 2.160 14 E HA -0.304 4.018 4.350 -0.046 0.000 0.195 14 E C 2.127 178.734 176.600 0.013 0.000 0.991 14 E CA 3.143 59.526 56.400 -0.028 0.000 0.810 14 E CB -0.186 29.512 29.700 -0.004 0.000 0.742 14 E HN 0.235 8.338 8.360 -0.074 0.213 0.466 15 A N -0.912 121.932 122.820 0.040 0.000 1.878 15 A HA -0.095 4.290 4.320 0.109 0.000 0.213 15 A C 1.540 179.189 177.584 0.107 0.000 1.192 15 A CA 2.616 54.715 52.037 0.103 0.000 0.619 15 A CB -0.657 18.448 19.000 0.176 0.000 0.837 15 A HN -0.770 7.264 8.150 0.027 0.132 0.446 16 F N -0.991 118.822 119.950 -0.228 0.000 2.373 16 F HA -0.328 4.095 4.527 -0.174 0.000 0.300 16 F C 0.983 176.760 175.800 -0.039 0.000 1.080 16 F CA 2.583 60.442 58.000 -0.236 0.000 1.417 16 F CB -0.038 38.657 39.000 -0.509 0.000 1.070 16 F HN 0.178 8.250 8.300 -0.098 0.170 0.546 17 S N -1.984 113.646 115.700 -0.117 0.000 2.421 17 S HA -0.170 4.092 4.470 -0.348 0.000 0.224 17 S C 0.728 175.259 174.600 -0.114 0.000 1.035 17 S CA 2.618 60.713 58.200 -0.174 0.000 0.953 17 S CB 0.570 63.731 63.200 -0.066 0.000 0.810 17 S HN -0.034 8.169 8.310 -0.000 0.106 0.497 18 L N 0.637 121.842 121.223 -0.030 0.000 2.162 18 L HA -0.180 4.138 4.340 -0.037 0.000 0.205 18 L C 1.994 178.866 176.870 0.002 0.000 1.086 18 L CA 2.194 57.027 54.840 -0.012 0.000 0.778 18 L CB -0.044 42.023 42.059 0.014 0.000 0.928 18 L HN -0.853 7.278 8.230 0.001 0.099 0.446 19 F N 0.941 120.834 119.950 -0.095 0.000 2.236 19 F HA -0.470 4.047 4.527 -0.017 0.000 0.302 19 F C 0.553 176.296 175.800 -0.094 0.000 1.073 19 F CA 3.868 61.832 58.000 -0.060 0.000 1.336 19 F CB 0.064 39.050 39.000 -0.022 0.000 1.040 19 F HN 0.756 9.037 8.300 0.185 0.129 0.507 20 D N -5.297 115.103 120.400 -0.000 0.000 2.323 20 D HA -0.151 4.484 4.640 -0.008 0.000 0.209 20 D C 0.135 176.392 176.300 -0.072 0.000 0.973 20 D CA 0.491 54.451 54.000 -0.067 0.000 0.874 20 D CB 0.491 41.179 40.800 -0.187 0.000 0.930 20 D HN -0.018 8.169 8.370 -0.054 0.151 0.521 21 K N -2.272 118.082 120.400 -0.077 0.000 3.177 21 K HA -0.333 3.962 4.320 -0.066 -0.015 0.266 21 K C -0.947 175.618 176.600 -0.057 0.000 0.937 21 K CA 1.365 57.610 56.287 -0.071 0.000 0.702 21 K CB -2.663 29.785 32.500 -0.087 0.000 1.365 21 K HN 0.100 8.101 8.250 -0.073 0.205 0.466 22 D N -3.461 116.905 120.400 -0.057 0.000 1.791 22 D HA -0.011 4.606 4.640 -0.038 0.000 0.548 22 D C 0.328 176.602 176.300 -0.044 0.000 0.912 22 D CA 0.367 54.339 54.000 -0.045 0.000 1.042 22 D CB 1.674 42.449 40.800 -0.042 0.000 1.657 22 D HN -0.310 8.018 8.370 -0.066 0.003 0.524 23 G N 0.887 109.652 108.800 -0.059 0.000 2.255 23 G HA2 -0.381 3.541 3.960 -0.062 0.000 0.239 23 G HA3 -0.381 3.555 3.960 -0.039 0.000 0.239 23 G C -0.829 174.046 174.900 -0.042 0.000 1.083 23 G CA 0.311 45.380 45.100 -0.051 0.000 0.826 23 G HN 0.017 8.261 8.290 -0.076 0.000 0.493 24 D N 0.517 120.884 120.400 -0.055 0.000 2.431 24 D HA 0.063 4.693 4.640 -0.016 0.000 0.227 24 D C 1.005 177.294 176.300 -0.018 0.000 1.030 24 D CA -0.041 53.941 54.000 -0.030 0.000 0.897 24 D CB 0.949 41.733 40.800 -0.027 0.000 1.058 24 D HN -0.395 8.248 8.370 -0.082 -0.322 0.500 25 G N 0.235 108.992 108.800 -0.071 0.000 2.132 25 G HA2 -0.362 3.542 3.960 -0.094 0.000 0.234 25 G HA3 -0.362 3.656 3.960 0.096 0.000 0.234 25 G C -1.417 173.529 174.900 0.077 0.000 0.989 25 G CA 0.136 45.233 45.100 -0.004 0.000 0.676 25 G HN 0.360 8.662 8.290 -0.137 -0.094 0.522 26 T N -2.627 111.904 114.554 -0.040 0.000 3.011 26 T HA 0.762 5.477 4.350 0.234 -0.224 0.303 26 T C -1.149 173.544 174.700 -0.012 0.000 0.997 26 T CA -2.024 60.116 62.100 0.067 0.000 1.007 26 T CB 2.804 71.724 68.868 0.087 0.000 1.017 26 T HN -0.776 7.548 8.240 -0.101 -0.144 0.443 27 I N 6.319 126.917 120.570 0.047 0.000 2.312 27 I HA 0.471 5.002 4.170 0.022 -0.348 0.291 27 I C -0.293 175.856 176.117 0.053 0.000 1.031 27 I CA -2.797 58.537 61.300 0.057 0.000 1.293 27 I CB -1.403 36.691 38.000 0.158 0.000 1.403 27 I HN 0.115 8.334 8.210 0.178 0.097 0.484 28 T N 6.542 121.119 114.554 0.038 0.000 2.907 28 T HA 0.464 4.825 4.350 0.018 0.000 0.290 28 T C 1.270 175.985 174.700 0.025 0.000 1.066 28 T CA -1.879 60.236 62.100 0.025 0.000 1.012 28 T CB 3.394 72.274 68.868 0.020 0.000 1.184 28 T HN 0.161 8.635 8.240 0.033 -0.214 0.522 29 T N -0.042 114.522 114.554 0.016 0.000 2.802 29 T HA -0.559 3.804 4.350 0.021 0.000 0.269 29 T C 1.334 176.042 174.700 0.013 0.000 1.062 29 T CA 4.218 66.327 62.100 0.015 0.000 1.133 29 T CB -0.003 68.870 68.868 0.009 0.000 0.852 29 T HN 0.415 8.662 8.240 0.011 0.000 0.485 30 K N 0.529 120.935 120.400 0.010 0.000 1.965 30 K HA -0.270 4.051 4.320 0.002 0.000 0.214 30 K C 2.494 179.094 176.600 0.000 0.000 1.046 30 K CA 3.398 59.687 56.287 0.004 0.000 0.944 30 K CB -0.334 32.167 32.500 0.002 0.000 0.726 30 K HN 0.032 8.244 8.250 0.011 0.045 0.441 31 E N -1.510 118.691 120.200 0.002 0.000 2.046 31 E HA -0.226 4.111 4.350 -0.021 0.000 0.190 31 E C 2.504 179.104 176.600 -0.001 0.000 0.982 31 E CA 2.411 58.806 56.400 -0.008 0.000 0.800 31 E CB -0.800 28.893 29.700 -0.012 0.000 0.756 31 E HN -0.526 7.838 8.360 0.007 0.000 0.449 32 L N 0.679 121.928 121.223 0.042 0.000 2.042 32 L HA -0.274 4.125 4.340 0.098 0.000 0.210 32 L C 2.050 178.942 176.870 0.036 0.000 1.076 32 L CA 3.207 58.095 54.840 0.081 0.000 0.749 32 L CB -0.119 42.015 42.059 0.125 0.000 0.893 32 L HN 0.601 8.860 8.230 0.048 0.000 0.432 33 G N -3.672 105.141 108.800 0.021 0.000 2.422 33 G HA2 -0.356 3.613 3.960 0.017 0.000 0.218 33 G HA3 -0.356 3.711 3.960 0.007 -0.103 0.218 33 G C 0.921 175.818 174.900 -0.006 0.000 1.146 33 G CA 2.162 47.267 45.100 0.010 0.000 0.769 33 G HN 0.023 8.195 8.290 0.021 0.131 0.547 34 T N 4.546 119.090 114.554 -0.017 0.000 2.665 34 T HA -0.420 3.916 4.350 -0.023 0.000 0.268 34 T C 1.781 176.454 174.700 -0.044 0.000 1.035 34 T CA 5.075 67.158 62.100 -0.030 0.000 1.151 34 T CB -0.114 68.732 68.868 -0.037 0.000 0.862 34 T HN -0.658 7.487 8.240 -0.013 0.088 0.438 35 V N 1.435 121.309 119.914 -0.067 0.000 2.379 35 V HA -0.288 3.776 4.120 -0.094 0.000 0.245 35 V C 2.032 178.095 176.094 -0.052 0.000 1.044 35 V CA 3.198 65.440 62.300 -0.096 0.000 1.036 35 V CB -0.960 30.741 31.823 -0.204 0.000 0.664 35 V HN -0.424 7.726 8.190 -0.066 0.000 0.453 36 M N -1.477 118.111 119.600 -0.020 0.000 2.539 36 M HA -0.320 4.170 4.480 0.017 0.000 0.261 36 M C 1.450 177.751 176.300 0.002 0.000 1.069 36 M CA 2.484 57.790 55.300 0.009 0.000 1.081 36 M CB -1.121 31.498 32.600 0.032 0.000 1.412 36 M HN 0.404 8.515 8.290 -0.017 0.169 0.482 37 R N -1.746 118.749 120.500 -0.009 0.000 2.167 37 R HA -0.044 4.295 4.340 -0.003 0.000 0.201 37 R C 2.066 178.358 176.300 -0.012 0.000 1.024 37 R CA 2.547 58.643 56.100 -0.008 0.000 1.053 37 R CB 0.671 30.966 30.300 -0.008 0.000 0.987 37 R HN -0.197 7.878 8.270 -0.017 0.185 0.493 38 S N -0.201 115.486 115.700 -0.021 0.000 2.503 38 S HA -0.100 4.360 4.470 -0.017 0.000 0.217 38 S C 0.445 175.031 174.600 -0.024 0.000 0.999 38 S CA 2.794 60.980 58.200 -0.023 0.000 0.914 38 S CB 0.957 64.138 63.200 -0.031 0.000 0.782 38 S HN -0.175 8.119 8.310 -0.027 0.000 0.520 39 L N -0.982 120.226 121.223 -0.026 0.000 2.738 39 L HA 0.299 4.627 4.340 -0.019 0.000 0.175 39 L C 1.593 178.459 176.870 -0.005 0.000 1.125 39 L CA 0.914 55.740 54.840 -0.022 0.000 0.857 39 L CB 0.155 42.188 42.059 -0.043 0.000 1.300 39 L HN 0.237 8.312 8.230 -0.028 0.138 0.499 40 G N -0.888 107.912 108.800 0.000 0.000 2.448 40 G HA2 -0.253 3.722 3.960 0.026 0.000 0.219 40 G HA3 -0.253 3.723 3.960 0.028 0.000 0.219 40 G C -0.321 174.587 174.900 0.013 0.000 1.127 40 G CA 0.315 45.426 45.100 0.018 0.000 0.766 40 G HN -0.195 7.977 8.290 -0.011 0.111 0.552 41 Q N -2.544 117.258 119.800 0.005 0.000 2.357 41 Q HA -0.560 3.842 4.340 0.001 -0.061 0.366 41 Q C -0.810 175.194 176.000 0.007 0.000 1.256 41 Q CA 0.572 56.377 55.803 0.003 0.000 1.183 41 Q CB -2.646 26.092 28.738 -0.000 0.000 1.346 41 Q HN -0.188 8.071 8.270 -0.001 0.011 0.307 42 N N -1.161 117.544 118.700 0.009 0.000 2.535 42 N HA 0.060 4.804 4.740 0.007 0.000 0.317 42 N C -2.716 172.800 175.510 0.010 0.000 0.622 42 N CA 0.743 53.799 53.050 0.010 0.000 1.016 42 N CB 0.167 38.662 38.487 0.013 0.000 2.143 42 N HN -0.386 7.999 8.380 0.010 0.000 1.529 43 P HA -0.111 4.318 4.420 0.015 0.000 0.252 43 P C -0.838 176.467 177.300 0.010 0.000 1.147 43 P CA 0.652 63.762 63.100 0.016 0.000 0.779 43 P CB -0.119 31.596 31.700 0.024 0.000 0.733 44 T N 2.175 116.733 114.554 0.006 0.000 2.788 44 T HA -0.276 4.075 4.350 0.002 0.000 0.333 44 T C 1.548 176.250 174.700 0.003 0.000 1.090 44 T CA 0.005 62.106 62.100 0.003 0.000 1.094 44 T CB 1.167 70.035 68.868 -0.000 0.000 0.999 44 T HN -0.135 8.108 8.240 0.006 0.000 0.549 45 E N 1.100 121.301 120.200 0.001 0.000 2.160 45 E HA -0.315 4.037 4.350 0.002 0.000 0.195 45 E C 1.416 178.016 176.600 0.000 0.000 0.991 45 E CA 3.045 59.445 56.400 0.001 0.000 0.810 45 E CB -0.358 29.342 29.700 0.000 0.000 0.742 45 E HN 0.534 8.894 8.360 0.000 0.000 0.466 46 A N -2.764 120.055 122.820 -0.002 0.000 2.095 46 A HA 0.100 4.418 4.320 -0.004 0.000 0.212 46 A C 1.374 178.954 177.584 -0.005 0.000 1.162 46 A CA 1.660 53.695 52.037 -0.004 0.000 0.753 46 A CB -0.189 18.807 19.000 -0.007 0.000 0.840 46 A HN -0.151 7.972 8.150 -0.002 0.026 0.468 47 E N 0.619 120.817 120.200 -0.003 0.000 2.017 47 E HA -0.283 4.063 4.350 -0.007 0.000 0.193 47 E C 1.911 178.510 176.600 -0.001 0.000 0.997 47 E CA 2.583 58.981 56.400 -0.002 0.000 0.804 47 E CB -0.730 28.972 29.700 0.003 0.000 0.757 47 E HN -0.614 7.624 8.360 -0.001 0.121 0.448 48 L N -3.616 117.610 121.223 0.005 0.000 2.197 48 L HA -0.357 3.991 4.340 0.012 0.000 0.215 48 L C 2.519 179.387 176.870 -0.003 0.000 1.095 48 L CA 3.322 58.166 54.840 0.008 0.000 0.764 48 L CB -1.779 40.289 42.059 0.015 0.000 0.897 48 L HN -0.643 7.592 8.230 0.007 0.000 0.436 49 Q N -1.062 118.735 119.800 -0.005 0.000 2.083 49 Q HA -0.391 3.945 4.340 -0.008 0.000 0.198 49 Q C 1.553 177.544 176.000 -0.016 0.000 0.969 49 Q CA 3.919 59.717 55.803 -0.008 0.000 0.838 49 Q CB -0.523 28.212 28.738 -0.005 0.000 0.900 49 Q HN 0.105 8.224 8.270 -0.003 0.149 0.436 50 D N 0.283 120.673 120.400 -0.017 0.000 2.224 50 D HA -0.215 4.409 4.640 -0.027 0.000 0.205 50 D C 2.323 178.605 176.300 -0.030 0.000 0.965 50 D CA 3.027 57.013 54.000 -0.024 0.000 0.852 50 D CB 0.036 40.822 40.800 -0.023 0.000 0.947 50 D HN -0.115 8.143 8.370 -0.013 0.104 0.494 51 M N -0.552 119.033 119.600 -0.026 0.000 2.200 51 M HA -0.224 4.236 4.480 -0.034 0.000 0.265 51 M C 1.253 177.512 176.300 -0.068 0.000 1.066 51 M CA 2.881 58.160 55.300 -0.035 0.000 1.127 51 M CB 0.041 32.633 32.600 -0.013 0.000 1.379 51 M HN 0.363 8.408 8.290 -0.017 0.235 0.420 52 I N -0.607 119.929 120.570 -0.057 0.000 2.233 52 I HA -0.432 3.668 4.170 -0.116 0.000 0.243 52 I C 2.110 178.189 176.117 -0.063 0.000 1.093 52 I CA 2.741 63.998 61.300 -0.072 0.000 1.380 52 I CB -1.055 36.922 38.000 -0.038 0.000 1.067 52 I HN 0.292 8.284 8.210 -0.036 0.197 0.413 53 N N -1.747 116.927 118.700 -0.043 0.000 2.381 53 N HA -0.259 4.650 4.740 -0.027 -0.186 0.182 53 N C 0.784 176.260 175.510 -0.056 0.000 1.025 53 N CA 2.577 55.604 53.050 -0.038 0.000 0.888 53 N CB 0.191 38.661 38.487 -0.028 0.000 0.965 53 N HN 0.242 8.482 8.380 -0.035 0.119 0.438 54 E N -3.347 116.816 120.200 -0.062 0.000 2.208 54 E HA -0.154 4.157 4.350 -0.065 0.000 0.193 54 E C 0.578 177.133 176.600 -0.074 0.000 0.988 54 E CA 1.789 58.150 56.400 -0.065 0.000 0.828 54 E CB 0.510 30.178 29.700 -0.054 0.000 0.763 54 E HN -0.503 7.684 8.360 -0.059 0.138 0.478 55 V N -3.786 116.069 119.914 -0.099 0.000 3.354 55 V HA -0.085 3.981 4.120 -0.091 0.000 0.258 55 V C 0.328 176.374 176.094 -0.080 0.000 1.159 55 V CA 0.783 63.011 62.300 -0.119 0.000 1.125 55 V CB 0.448 32.117 31.823 -0.258 0.000 0.774 55 V HN -0.797 7.189 8.190 -0.104 0.142 0.464 56 D N 2.007 122.369 120.400 -0.062 0.000 2.826 56 D HA -0.105 4.708 4.640 -0.016 -0.183 0.229 56 D C -0.152 176.130 176.300 -0.030 0.000 1.091 56 D CA 0.695 54.678 54.000 -0.028 0.000 1.061 56 D CB -2.035 38.760 40.800 -0.008 0.000 1.155 56 D HN -0.472 7.702 8.370 -0.067 0.156 0.450 57 A N 0.219 123.021 122.820 -0.030 0.000 1.940 57 A HA -0.336 3.948 4.320 -0.061 0.000 0.219 57 A C 0.515 178.100 177.584 0.000 0.000 1.176 57 A CA 2.910 54.928 52.037 -0.032 0.000 0.631 57 A CB 0.112 19.099 19.000 -0.021 0.000 0.814 57 A HN 0.227 8.282 8.150 -0.029 0.076 0.446 58 D N -6.165 114.252 120.400 0.028 0.000 2.355 58 D HA -0.091 4.599 4.640 0.084 0.000 0.206 58 D C 0.197 176.559 176.300 0.104 0.000 1.010 58 D CA -0.818 53.222 54.000 0.067 0.000 0.875 58 D CB 0.213 41.045 40.800 0.052 0.000 0.966 58 D HN -0.088 8.282 8.370 0.018 0.011 0.512 59 G N -0.045 108.803 108.800 0.079 0.000 2.357 59 G HA2 -0.399 3.871 3.960 0.064 0.000 0.282 59 G HA3 -0.399 3.644 3.960 0.139 0.000 0.282 59 G C 0.502 175.464 174.900 0.103 0.000 0.910 59 G CA 1.317 46.476 45.100 0.099 0.000 1.267 59 G HN 0.000 8.269 8.290 0.044 0.048 0.476 60 N N -0.161 118.583 118.700 0.075 0.000 2.402 60 N HA -0.087 4.692 4.740 0.066 0.000 0.174 60 N C 0.357 175.900 175.510 0.054 0.000 1.027 60 N CA 0.464 53.553 53.050 0.064 0.000 0.891 60 N CB 1.071 39.593 38.487 0.058 0.000 1.016 60 N HN -0.396 8.171 8.380 0.066 -0.148 0.439 61 G N 0.177 109.009 108.800 0.053 0.000 4.234 61 G HA2 0.113 4.098 3.960 0.042 0.000 0.206 61 G HA3 0.113 4.100 3.960 0.045 0.000 0.206 61 G C -1.285 173.641 174.900 0.043 0.000 1.204 61 G CA 0.595 45.722 45.100 0.046 0.000 0.998 61 G HN 0.352 8.675 8.290 0.055 0.000 0.417 62 T N -3.371 111.213 114.554 0.051 0.000 2.637 62 T HA 0.120 4.488 4.350 0.029 0.000 0.303 62 T C -1.557 173.181 174.700 0.063 0.000 1.288 62 T CA -2.354 59.774 62.100 0.047 0.000 1.040 62 T CB 2.364 71.263 68.868 0.051 0.000 1.644 62 T HN -0.679 7.597 8.240 0.060 0.000 0.480 63 I N 1.510 122.122 120.570 0.070 0.000 2.556 63 I HA -0.028 4.475 4.170 0.044 -0.307 0.284 63 I C -1.104 175.196 176.117 0.306 0.000 1.114 63 I CA 0.334 61.704 61.300 0.116 0.000 1.418 63 I CB 0.088 38.124 38.000 0.060 0.000 1.394 63 I HN 0.074 8.316 8.210 0.054 0.000 0.552 64 D N 4.305 124.870 120.400 0.275 0.000 2.601 64 D HA 0.198 5.163 4.640 0.542 0.000 0.230 64 D C 0.160 176.436 176.300 -0.041 0.000 1.106 64 D CA -2.178 51.984 54.000 0.270 0.000 0.873 64 D CB 2.989 43.885 40.800 0.159 0.000 1.515 64 D HN -0.487 8.093 8.370 0.173 -0.107 0.468 65 F N 2.067 121.618 119.950 -0.666 0.000 2.063 65 F HA -0.392 3.063 4.527 -1.787 0.000 0.297 65 F C -1.488 174.092 175.800 -0.366 0.000 1.099 65 F CA 4.882 62.293 58.000 -0.983 0.000 1.220 65 F CB -1.875 36.716 39.000 -0.681 0.000 0.972 65 F HN 0.763 8.996 8.300 -0.113 0.000 0.487 66 P HA -0.251 3.912 4.420 -0.429 0.000 0.214 66 P C 1.573 178.785 177.300 -0.147 0.000 1.162 66 P CA 2.635 65.576 63.100 -0.266 0.000 0.874 66 P CB -0.520 31.119 31.700 -0.102 0.000 0.784 67 E N 0.290 120.462 120.200 -0.047 0.000 2.077 67 E HA -0.265 4.079 4.350 -0.010 0.000 0.193 67 E C 2.896 179.543 176.600 0.079 0.000 0.989 67 E CA 2.691 59.094 56.400 0.006 0.000 0.800 67 E CB -0.740 28.971 29.700 0.019 0.000 0.746 67 E HN 0.454 9.191 8.360 -0.028 -0.394 0.452 68 F N 1.225 121.125 119.950 -0.084 0.000 2.293 68 F HA -0.156 4.376 4.527 0.009 0.000 0.300 68 F C 1.581 177.382 175.800 0.002 0.000 1.086 68 F CA 0.440 58.427 58.000 -0.021 0.000 1.375 68 F CB -0.147 38.859 39.000 0.010 0.000 1.045 68 F HN 0.300 8.687 8.300 0.145 0.000 0.516 69 L N -0.186 121.062 121.223 0.042 0.000 2.027 69 L HA -0.294 4.103 4.340 0.095 0.000 0.206 69 L C 1.428 178.252 176.870 -0.076 0.000 1.074 69 L CA 3.521 58.310 54.840 -0.085 0.000 0.745 69 L CB -0.156 41.636 42.059 -0.445 0.000 0.898 69 L HN -0.261 7.783 8.230 -0.082 0.137 0.433 70 T N 0.367 114.887 114.554 -0.056 0.000 2.701 70 T HA -0.415 3.892 4.350 -0.071 0.000 0.263 70 T C 2.247 176.942 174.700 -0.008 0.000 1.040 70 T CA 3.810 65.883 62.100 -0.045 0.000 1.147 70 T CB -0.552 68.292 68.868 -0.039 0.000 0.865 70 T HN -0.097 8.108 8.240 -0.059 0.000 0.426 71 M N 0.827 120.456 119.600 0.048 0.000 2.260 71 M HA -0.255 4.321 4.480 0.027 -0.079 0.261 71 M C 2.054 178.396 176.300 0.069 0.000 1.066 71 M CA 2.295 57.636 55.300 0.068 0.000 1.082 71 M CB -1.158 31.507 32.600 0.108 0.000 1.388 71 M HN -0.347 7.983 8.290 0.067 0.000 0.419 72 M N -2.917 116.719 119.600 0.061 0.000 2.334 72 M HA -0.089 4.389 4.480 -0.002 0.000 0.266 72 M C 0.752 176.978 176.300 -0.124 0.000 1.082 72 M CA 1.350 56.618 55.300 -0.053 0.000 1.141 72 M CB 0.392 32.857 32.600 -0.225 0.000 1.380 72 M HN -0.477 7.742 8.290 0.087 0.123 0.440 73 A N -0.443 122.305 122.820 -0.120 0.000 1.835 73 A HA -0.068 4.165 4.320 -0.146 0.000 0.213 73 A C 0.522 178.061 177.584 -0.075 0.000 1.210 73 A CA 1.405 53.371 52.037 -0.118 0.000 0.605 73 A CB 0.556 19.486 19.000 -0.117 0.000 0.860 73 A HN -0.342 7.649 8.150 -0.097 0.101 0.447 74 R N -3.430 117.037 120.500 -0.055 0.000 2.893 74 R HA 0.393 4.709 4.340 -0.040 0.000 0.245 74 R C -1.677 174.607 176.300 -0.027 0.000 1.192 74 R CA -1.112 54.964 56.100 -0.039 0.000 1.077 74 R CB 1.920 32.198 30.300 -0.037 0.000 1.253 74 R HN -0.035 8.202 8.270 -0.054 0.000 0.505 75 K N -0.259 120.127 120.400 -0.023 0.000 3.099 75 K HA 0.192 4.503 4.320 -0.016 0.000 0.197 75 K C -1.134 175.455 176.600 -0.019 0.000 1.114 75 K CA -0.233 56.043 56.287 -0.018 0.000 1.024 75 K CB 0.231 32.721 32.500 -0.016 0.000 0.711 75 K HN 0.215 8.450 8.250 -0.025 0.000 0.432 76 M N 0.104 119.692 119.600 -0.020 0.000 2.314 76 M HA 0.064 4.534 4.480 -0.017 0.000 0.342 76 M C -0.163 176.125 176.300 -0.018 0.000 1.171 76 M CA 0.170 55.459 55.300 -0.018 0.000 1.098 76 M CB 0.695 33.284 32.600 -0.017 0.000 1.559 76 M HN -0.525 7.752 8.290 -0.021 0.000 0.459 77 K N 2.769 123.159 120.400 -0.016 0.000 3.088 77 K HA 0.252 4.562 4.320 -0.017 0.000 0.193 77 K C -1.147 175.448 176.600 -0.008 0.000 1.176 77 K CA -1.036 55.241 56.287 -0.016 0.000 0.907 77 K CB 0.261 32.748 32.500 -0.023 0.000 1.139 77 K HN 0.142 8.383 8.250 -0.015 0.000 0.597 78 D N 0.857 121.253 120.400 -0.007 0.000 2.398 78 D HA 0.089 4.728 4.640 -0.000 0.000 0.264 78 D C -0.311 175.989 176.300 0.000 0.000 1.263 78 D CA -0.410 53.589 54.000 -0.003 0.000 1.037 78 D CB 0.859 41.657 40.800 -0.005 0.000 1.101 78 D HN -0.298 8.067 8.370 -0.009 0.000 0.551 79 T N -1.233 113.321 114.554 -0.001 0.000 3.709 79 T HA 0.052 4.394 4.350 -0.014 0.000 0.378 79 T C -1.844 172.848 174.700 -0.014 0.000 1.352 79 T CA 0.179 62.273 62.100 -0.010 0.000 1.144 79 T CB 0.280 69.147 68.868 -0.003 0.000 1.289 79 T HN 0.013 8.252 8.240 -0.001 0.000 0.476 80 D N 3.417 123.805 120.400 -0.020 0.000 2.517 80 D HA 0.257 4.888 4.640 -0.015 0.000 0.263 80 D C -1.810 174.479 176.300 -0.019 0.000 1.233 80 D CA -0.029 53.962 54.000 -0.016 0.000 0.849 80 D CB -0.388 40.408 40.800 -0.007 0.000 1.261 80 D HN -0.086 8.271 8.370 -0.021 0.000 0.516 81 S N 0.530 116.210 115.700 -0.033 0.000 4.026 81 S HA -0.037 4.426 4.470 -0.011 0.000 0.198 81 S C -0.692 173.887 174.600 -0.036 0.000 1.069 81 S CA 1.114 59.298 58.200 -0.025 0.000 1.200 81 S CB 1.504 64.693 63.200 -0.018 0.000 1.385 81 S HN 0.025 8.307 8.310 -0.047 0.000 0.449 82 E N 4.752 124.891 120.200 -0.101 0.000 2.311 82 E HA -0.312 4.003 4.350 -0.058 0.000 0.247 82 E C -0.607 175.966 176.600 -0.045 0.000 1.215 82 E CA 1.200 57.520 56.400 -0.132 0.000 0.957 82 E CB -0.358 29.087 29.700 -0.425 0.000 1.020 82 E HN 0.265 8.539 8.360 -0.142 0.000 0.461 83 E N 5.300 125.501 120.200 0.003 0.000 2.132 83 E HA -0.010 4.347 4.350 0.013 0.000 0.193 83 E C 0.258 176.881 176.600 0.038 0.000 0.951 83 E CA 1.218 57.628 56.400 0.018 0.000 0.843 83 E CB 1.009 30.719 29.700 0.016 0.000 0.807 83 E HN -0.170 8.200 8.360 0.017 0.000 0.467 84 E N -2.644 117.589 120.200 0.055 0.000 2.221 84 E HA 0.186 4.575 4.350 0.064 0.000 0.268 84 E C -0.633 176.043 176.600 0.127 0.000 0.933 84 E CA -1.043 55.400 56.400 0.072 0.000 0.809 84 E CB 1.942 31.674 29.700 0.054 0.000 1.190 84 E HN -0.126 8.268 8.360 0.055 0.000 0.406 85 I N -5.215 115.438 120.570 0.139 0.000 5.636 85 I HA -0.465 3.808 4.170 0.173 0.000 0.161 85 I C 0.237 176.515 176.117 0.270 0.000 1.815 85 I CA 0.707 62.139 61.300 0.220 0.000 2.037 85 I CB -2.261 35.926 38.000 0.312 0.000 3.369 85 I HN 0.706 8.977 8.210 0.102 0.000 0.170 86 R N -0.659 119.954 120.500 0.188 0.000 2.189 86 R HA -0.269 4.226 4.340 0.258 0.000 0.218 86 R C 1.238 177.699 176.300 0.267 0.000 1.074 86 R CA 2.543 58.786 56.100 0.239 0.000 0.991 86 R CB -0.112 30.270 30.300 0.138 0.000 0.883 86 R HN 0.323 8.615 8.270 0.138 0.061 0.457 87 E N -0.227 120.059 120.200 0.144 0.000 2.033 87 E HA -0.231 4.151 4.350 0.053 0.000 0.189 87 E C 1.938 178.559 176.600 0.034 0.000 0.979 87 E CA 3.253 59.695 56.400 0.069 0.000 0.802 87 E CB -0.933 28.793 29.700 0.043 0.000 0.763 87 E HN 0.124 8.527 8.360 0.130 0.034 0.449 88 A N -0.577 122.268 122.820 0.042 0.000 2.019 88 A HA -0.170 4.077 4.320 -0.122 0.000 0.219 88 A C 1.870 179.435 177.584 -0.032 0.000 1.164 88 A CA 2.203 54.205 52.037 -0.058 0.000 0.644 88 A CB -0.894 18.066 19.000 -0.068 0.000 0.805 88 A HN -0.001 8.195 8.150 0.078 0.000 0.449 89 F N -1.565 118.342 119.950 -0.072 0.000 2.171 89 F HA -0.365 4.032 4.527 -0.218 0.000 0.300 89 F C 0.989 176.709 175.800 -0.134 0.000 1.090 89 F CA 2.587 60.481 58.000 -0.176 0.000 1.293 89 F CB 0.170 38.988 39.000 -0.303 0.000 1.013 89 F HN -0.432 7.963 8.300 0.248 0.053 0.486 90 R N -2.368 117.836 120.500 -0.494 0.000 2.161 90 R HA -0.159 3.665 4.340 -0.860 0.000 0.213 90 R C 2.065 178.225 176.300 -0.233 0.000 1.055 90 R CA 1.715 57.497 56.100 -0.530 0.000 0.996 90 R CB -0.361 29.752 30.300 -0.312 0.000 0.901 90 R HN -0.569 7.495 8.270 -0.167 0.106 0.456 91 V N -0.531 119.319 119.914 -0.105 0.000 2.667 91 V HA -0.261 3.866 4.120 0.012 0.000 0.252 91 V C 1.043 177.254 176.094 0.196 0.000 1.065 91 V CA 2.894 65.203 62.300 0.015 0.000 1.083 91 V CB -0.279 31.536 31.823 -0.014 0.000 0.692 91 V HN -0.023 7.979 8.190 -0.109 0.123 0.468 92 F N -2.826 117.060 119.950 -0.107 0.000 2.717 92 F HA 0.062 4.575 4.527 -0.023 0.000 0.295 92 F C 0.390 176.106 175.800 -0.139 0.000 1.117 92 F CA -0.223 57.725 58.000 -0.086 0.000 1.361 92 F CB 0.733 39.675 39.000 -0.097 0.000 1.112 92 F HN -0.310 7.823 8.300 0.079 0.215 0.594 93 D N -2.032 118.318 120.400 -0.083 0.000 2.347 93 D HA -0.143 4.601 4.640 -0.120 -0.176 0.215 93 D C 1.177 177.401 176.300 -0.127 0.000 0.976 93 D CA 0.590 54.481 54.000 -0.183 0.000 0.884 93 D CB 0.259 40.797 40.800 -0.437 0.000 0.915 93 D HN -0.686 7.478 8.370 -0.160 0.109 0.526 94 K N -2.002 118.350 120.400 -0.080 0.000 4.168 94 K HA -0.548 3.744 4.320 -0.046 0.000 0.344 94 K C 0.659 177.206 176.600 -0.088 0.000 0.700 94 K CA 3.444 59.695 56.287 -0.060 0.000 1.228 94 K CB -1.195 31.287 32.500 -0.029 0.000 1.018 94 K HN -0.355 7.803 8.250 -0.048 0.063 0.714 95 D N -2.345 118.004 120.400 -0.084 0.000 2.103 95 D HA -0.203 4.389 4.640 -0.081 0.000 0.190 95 D C 0.922 177.163 176.300 -0.098 0.000 0.997 95 D CA 1.357 55.306 54.000 -0.084 0.000 0.833 95 D CB 0.373 41.130 40.800 -0.071 0.000 0.961 95 D HN 0.094 8.421 8.370 -0.073 -0.001 0.447 96 G N -1.269 107.459 108.800 -0.120 0.000 2.565 96 G HA2 -0.205 3.776 3.960 -0.182 0.000 0.156 96 G HA3 -0.205 3.683 3.960 -0.119 0.000 0.156 96 G C -1.410 173.412 174.900 -0.131 0.000 1.074 96 G CA -0.248 44.769 45.100 -0.138 0.000 0.804 96 G HN -0.017 8.317 8.290 -0.119 -0.115 0.496 97 N N 0.493 119.105 118.700 -0.146 0.000 2.782 97 N HA 0.345 4.986 4.740 -0.165 0.000 0.244 97 N C -0.403 174.978 175.510 -0.214 0.000 1.029 97 N CA -0.523 52.417 53.050 -0.182 0.000 0.999 97 N CB 1.555 39.922 38.487 -0.199 0.000 1.634 97 N HN 0.339 9.046 8.380 -0.145 -0.414 0.478 98 G N -3.469 105.239 108.800 -0.154 0.000 3.033 98 G HA2 -0.217 3.848 3.960 0.175 0.000 0.208 98 G HA3 -0.217 3.702 3.960 -0.068 0.000 0.208 98 G C -1.884 173.165 174.900 0.247 0.000 1.006 98 G CA -0.122 44.987 45.100 0.014 0.000 0.808 98 G HN -0.130 8.257 8.290 -0.123 -0.171 0.499 99 Y N -0.983 119.346 120.300 0.049 0.000 2.487 99 Y HA 0.663 5.391 4.550 0.092 -0.123 0.337 99 Y C -0.148 175.758 175.900 0.011 0.000 1.076 99 Y CA -3.512 54.620 58.100 0.054 0.000 1.115 99 Y CB 1.927 40.419 38.460 0.054 0.000 1.235 99 Y HN -0.611 7.596 8.280 -0.121 0.000 0.468 100 I N 2.361 123.038 120.570 0.179 0.000 2.442 100 I HA 0.043 4.652 4.170 0.021 -0.426 0.279 100 I C -0.345 175.799 176.117 0.045 0.000 1.081 100 I CA -0.869 60.460 61.300 0.049 0.000 1.197 100 I CB -0.895 37.075 38.000 -0.050 0.000 1.394 100 I HN -0.146 8.189 8.210 0.207 0.000 0.488 101 S N 6.825 122.557 115.700 0.054 0.000 2.368 101 S HA -0.297 4.203 4.470 0.050 0.000 0.225 101 S C 0.094 174.700 174.600 0.009 0.000 1.030 101 S CA 2.632 60.856 58.200 0.041 0.000 0.999 101 S CB 0.679 63.906 63.200 0.045 0.000 0.844 101 S HN 0.185 8.534 8.310 0.064 0.000 0.459 102 A N -4.194 118.619 122.820 -0.011 0.000 2.011 102 A HA 0.014 4.312 4.320 -0.037 0.000 0.183 102 A C -0.384 177.181 177.584 -0.032 0.000 2.000 102 A CA 0.761 52.783 52.037 -0.025 0.000 1.623 102 A CB -0.664 18.331 19.000 -0.009 0.000 1.510 102 A HN -0.204 7.939 8.150 -0.012 0.000 0.297 103 A N 0.469 123.276 122.820 -0.022 0.000 1.863 103 A HA -0.502 3.814 4.320 -0.008 0.000 0.218 103 A C 1.516 179.088 177.584 -0.020 0.000 1.233 103 A CA 3.879 55.905 52.037 -0.018 0.000 0.655 103 A CB -0.568 18.417 19.000 -0.024 0.000 0.839 103 A HN 0.477 8.618 8.150 -0.015 0.000 0.454 104 E N -0.768 119.404 120.200 -0.047 0.000 2.065 104 E HA -0.492 3.853 4.350 -0.009 0.000 0.201 104 E C 2.382 178.924 176.600 -0.096 0.000 1.016 104 E CA 3.136 59.500 56.400 -0.060 0.000 0.818 104 E CB -0.948 28.690 29.700 -0.104 0.000 0.749 104 E HN 0.205 8.535 8.360 -0.050 0.000 0.453 105 L N -1.307 119.807 121.223 -0.181 0.000 1.990 105 L HA -0.428 3.704 4.340 -0.346 0.000 0.213 105 L C 2.321 179.148 176.870 -0.072 0.000 1.072 105 L CA 3.691 58.409 54.840 -0.204 0.000 0.755 105 L CB -0.845 41.113 42.059 -0.169 0.000 0.889 105 L HN -0.270 7.857 8.230 -0.172 0.000 0.432 106 R N -2.098 118.386 120.500 -0.027 0.000 2.154 106 R HA -0.453 3.887 4.340 -0.000 0.000 0.236 106 R C 2.865 179.190 176.300 0.042 0.000 1.121 106 R CA 3.582 59.689 56.100 0.012 0.000 0.915 106 R CB -0.312 30.005 30.300 0.028 0.000 0.856 106 R HN 0.489 8.627 8.270 -0.036 0.110 0.431 107 H N -1.457 117.599 119.070 -0.023 0.000 2.276 107 H HA -0.249 4.306 4.556 -0.001 0.000 0.301 107 H C 2.373 177.708 175.328 0.012 0.000 1.073 107 H CA 3.656 59.701 56.048 -0.006 0.000 1.311 107 H CB 0.359 30.116 29.762 -0.008 0.000 1.379 107 H HN -0.571 7.801 8.280 0.153 0.000 0.494 108 V N -0.920 119.049 119.914 0.091 0.000 2.343 108 V HA -0.394 3.766 4.120 0.065 0.000 0.247 108 V C 1.947 178.083 176.094 0.071 0.000 1.051 108 V CA 3.723 66.077 62.300 0.090 0.000 1.036 108 V CB -0.723 31.219 31.823 0.198 0.000 0.654 108 V HN 0.472 8.752 8.190 0.151 0.000 0.451 109 M N -2.421 117.199 119.600 0.033 0.000 2.492 109 M HA -0.176 4.377 4.480 0.121 0.000 0.262 109 M C 0.955 177.262 176.300 0.012 0.000 1.090 109 M CA 1.980 57.309 55.300 0.048 0.000 1.110 109 M CB -0.483 32.122 32.600 0.007 0.000 1.407 109 M HN 0.538 8.695 8.290 -0.008 0.128 0.470 110 T N -1.492 113.043 114.554 -0.032 0.000 3.031 110 T HA -0.093 4.339 4.350 -0.022 -0.096 0.254 110 T C 1.360 176.014 174.700 -0.076 0.000 1.060 110 T CA 1.709 63.780 62.100 -0.048 0.000 1.135 110 T CB -0.154 68.681 68.868 -0.055 0.000 0.896 110 T HN -0.671 7.385 8.240 -0.048 0.154 0.472 111 N N 0.398 119.019 118.700 -0.131 0.000 2.415 111 N HA -0.071 4.599 4.740 -0.116 0.000 0.176 111 N C 1.550 177.031 175.510 -0.048 0.000 1.042 111 N CA 2.106 55.075 53.050 -0.135 0.000 0.902 111 N CB 0.554 38.881 38.487 -0.268 0.000 0.986 111 N HN -0.158 8.130 8.380 -0.153 0.000 0.447 112 L N -1.645 119.576 121.223 -0.005 0.000 2.191 112 L HA -0.168 4.193 4.340 0.035 0.000 0.212 112 L C 0.406 177.292 176.870 0.027 0.000 1.103 112 L CA 1.675 56.539 54.840 0.039 0.000 0.769 112 L CB 0.082 42.204 42.059 0.105 0.000 0.908 112 L HN -0.208 7.927 8.230 -0.005 0.092 0.438 113 G N -3.560 105.249 108.800 0.015 0.000 4.386 113 G HA2 -0.077 3.887 3.960 0.007 0.000 0.183 113 G HA3 -0.077 3.896 3.960 0.021 0.000 0.183 113 G C -0.335 174.569 174.900 0.007 0.000 1.226 113 G CA -0.108 45.000 45.100 0.012 0.000 0.926 113 G HN -0.291 7.971 8.290 0.005 0.032 0.306 114 E N 1.917 122.125 120.200 0.013 0.000 3.466 114 E HA 0.129 4.482 4.350 0.006 0.000 0.265 114 E C -1.530 175.070 176.600 0.000 0.000 1.291 114 E CA -1.102 55.303 56.400 0.008 0.000 1.226 114 E CB 1.550 31.259 29.700 0.015 0.000 1.404 114 E HN -0.089 8.285 8.360 0.023 0.000 0.697 115 K N 1.661 122.061 120.400 0.001 0.000 2.752 115 K HA 0.137 4.452 4.320 -0.009 0.000 0.199 115 K C -1.404 175.197 176.600 0.001 0.000 1.069 115 K CA -0.932 55.353 56.287 -0.003 0.000 1.033 115 K CB 0.266 32.764 32.500 -0.004 0.000 1.229 115 K HN 0.192 8.445 8.250 0.004 0.000 0.572 116 L N 5.789 127.012 121.223 0.001 0.000 2.433 116 L HA 0.074 4.416 4.340 0.005 0.000 0.284 116 L C 0.599 177.470 176.870 0.002 0.000 1.120 116 L CA -1.036 53.805 54.840 0.003 0.000 0.879 116 L CB -1.966 40.094 42.059 0.002 0.000 1.232 116 L HN 0.174 8.404 8.230 -0.001 0.000 0.454 117 T N 1.419 115.975 114.554 0.003 0.000 2.716 117 T HA -0.268 4.084 4.350 0.005 0.000 0.335 117 T C 0.650 175.352 174.700 0.004 0.000 1.081 117 T CA 0.124 62.226 62.100 0.004 0.000 1.073 117 T CB 1.372 70.243 68.868 0.004 0.000 0.993 117 T HN -0.397 7.845 8.240 0.003 0.000 0.547 118 D N -0.450 119.953 120.400 0.005 0.000 2.265 118 D HA -0.284 4.358 4.640 0.004 0.000 0.208 118 D C 1.775 178.077 176.300 0.003 0.000 0.977 118 D CA 3.037 57.039 54.000 0.004 0.000 0.871 118 D CB -0.054 40.749 40.800 0.005 0.000 0.925 118 D HN 0.433 8.806 8.370 0.005 0.000 0.485 119 E N -1.209 118.993 120.200 0.003 0.000 2.033 119 E HA -0.261 4.091 4.350 0.003 0.000 0.189 119 E C 2.073 178.675 176.600 0.003 0.000 0.979 119 E CA 2.658 59.060 56.400 0.003 0.000 0.802 119 E CB -0.228 29.474 29.700 0.003 0.000 0.763 119 E HN -0.545 7.769 8.360 0.004 0.048 0.449 120 E N 0.240 120.442 120.200 0.003 0.000 2.017 120 E HA -0.306 4.047 4.350 0.004 0.000 0.193 120 E C 2.603 179.204 176.600 0.002 0.000 0.997 120 E CA 2.908 59.310 56.400 0.004 0.000 0.804 120 E CB -0.139 29.563 29.700 0.005 0.000 0.757 120 E HN -0.763 7.599 8.360 0.003 0.000 0.448 121 V N -0.017 119.896 119.914 -0.001 0.000 2.324 121 V HA -0.414 3.699 4.120 -0.012 0.000 0.250 121 V C 2.044 178.135 176.094 -0.005 0.000 1.060 121 V CA 3.974 66.269 62.300 -0.008 0.000 1.042 121 V CB -0.427 31.389 31.823 -0.011 0.000 0.650 121 V HN -0.016 8.174 8.190 -0.000 0.000 0.450 122 D N -0.637 119.762 120.400 -0.001 0.000 2.077 122 D HA -0.220 4.421 4.640 0.001 0.000 0.196 122 D C 2.393 178.695 176.300 0.004 0.000 0.986 122 D CA 3.054 57.055 54.000 0.002 0.000 0.829 122 D CB 0.120 40.922 40.800 0.003 0.000 0.983 122 D HN -0.733 7.626 8.370 -0.000 0.010 0.453 123 E N -0.492 119.710 120.200 0.004 0.000 2.047 123 E HA -0.332 4.021 4.350 0.005 0.000 0.191 123 E C 2.529 179.133 176.600 0.006 0.000 0.987 123 E CA 2.633 59.035 56.400 0.005 0.000 0.799 123 E CB 0.124 29.827 29.700 0.004 0.000 0.752 123 E HN -0.229 8.133 8.360 0.003 0.000 0.449 124 M N -1.496 118.107 119.600 0.006 0.000 2.089 124 M HA -0.412 4.074 4.480 0.010 0.000 0.257 124 M C 1.988 178.296 176.300 0.013 0.000 1.071 124 M CA 3.984 59.290 55.300 0.009 0.000 1.096 124 M CB -0.150 32.456 32.600 0.010 0.000 1.330 124 M HN 0.776 8.952 8.290 0.005 0.117 0.403 125 I N -2.754 117.822 120.570 0.010 0.000 2.676 125 I HA -0.249 3.937 4.170 0.027 0.000 0.259 125 I C 2.298 178.424 176.117 0.016 0.000 1.194 125 I CA 0.920 62.230 61.300 0.016 0.000 1.473 125 I CB -1.743 36.263 38.000 0.009 0.000 1.096 125 I HN -0.424 7.786 8.210 0.005 0.003 0.443 126 R N 0.098 120.605 120.500 0.011 0.000 2.073 126 R HA -0.279 4.067 4.340 0.009 0.000 0.229 126 R C 1.576 177.880 176.300 0.007 0.000 1.120 126 R CA 3.534 59.639 56.100 0.009 0.000 0.967 126 R CB -0.052 30.252 30.300 0.007 0.000 0.862 126 R HN -0.257 7.837 8.270 0.009 0.181 0.436 127 E N -3.188 117.016 120.200 0.007 0.000 2.170 127 E HA -0.130 4.222 4.350 0.003 0.000 0.191 127 E C 0.984 177.588 176.600 0.006 0.000 0.981 127 E CA 2.018 58.421 56.400 0.005 0.000 0.830 127 E CB 0.652 30.354 29.700 0.004 0.000 0.775 127 E HN -0.004 8.258 8.360 0.008 0.103 0.470 128 A N -1.892 120.935 122.820 0.012 0.000 1.929 128 A HA -0.187 4.139 4.320 0.009 0.000 0.216 128 A C -0.111 177.485 177.584 0.019 0.000 1.176 128 A CA 1.486 53.533 52.037 0.018 0.000 0.628 128 A CB 0.113 19.134 19.000 0.034 0.000 0.816 128 A HN -0.053 7.992 8.150 0.014 0.113 0.444 129 D N -0.330 120.081 120.400 0.019 0.000 2.483 129 D HA -0.231 4.556 4.640 0.022 -0.134 0.261 129 D C 0.154 176.454 176.300 0.000 0.000 1.318 129 D CA 0.159 54.167 54.000 0.013 0.000 1.201 129 D CB -1.544 39.261 40.800 0.007 0.000 1.127 129 D HN -0.550 7.719 8.370 0.019 0.112 0.519 130 I N 2.725 123.294 120.570 -0.002 0.000 2.074 130 I HA -0.553 3.611 4.170 -0.010 0.000 0.238 130 I C 1.208 177.317 176.117 -0.013 0.000 1.037 130 I CA 3.088 64.381 61.300 -0.011 0.000 1.301 130 I CB -0.032 37.958 38.000 -0.017 0.000 1.016 130 I HN -0.005 8.191 8.210 0.004 0.016 0.400 131 D N -3.374 117.014 120.400 -0.019 0.000 2.123 131 D HA -0.210 4.420 4.640 -0.018 0.000 0.196 131 D C 1.280 177.570 176.300 -0.016 0.000 0.992 131 D CA 1.174 55.162 54.000 -0.021 0.000 0.833 131 D CB 0.139 40.919 40.800 -0.035 0.000 0.954 131 D HN -0.262 8.095 8.370 -0.022 0.000 0.455 132 G N 0.296 109.087 108.800 -0.015 0.000 2.298 132 G HA2 -0.325 3.813 3.960 -0.006 0.000 0.287 132 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.287 132 G C -0.281 174.615 174.900 -0.007 0.000 1.075 132 G CA 0.912 46.007 45.100 -0.008 0.000 0.960 132 G HN -0.017 8.564 8.290 -0.019 -0.302 0.502 133 D N -1.186 119.205 120.400 -0.014 0.000 2.305 133 D HA -0.075 4.564 4.640 -0.002 0.000 0.206 133 D C 0.102 176.405 176.300 0.004 0.000 0.974 133 D CA 0.353 54.349 54.000 -0.007 0.000 0.871 133 D CB 0.564 41.354 40.800 -0.017 0.000 0.947 133 D HN -0.043 8.395 8.370 -0.025 -0.084 0.516 134 G N -2.952 105.850 108.800 0.003 0.000 3.259 134 G HA2 -0.136 3.833 3.960 0.015 0.000 0.217 134 G HA3 -0.136 3.839 3.960 0.024 0.000 0.217 134 G C -2.462 172.452 174.900 0.023 0.000 0.993 134 G CA -0.300 44.810 45.100 0.016 0.000 0.836 134 G HN -0.372 8.094 8.290 -0.006 -0.180 0.514 135 Q N -1.701 118.106 119.800 0.011 0.000 2.857 135 Q HA 0.430 4.794 4.340 0.040 0.000 0.319 135 Q C -2.058 173.924 176.000 -0.031 0.000 0.963 135 Q CA -1.515 54.303 55.803 0.024 0.000 0.770 135 Q CB 3.993 32.788 28.738 0.096 0.000 1.492 135 Q HN -0.541 7.723 8.270 -0.011 0.000 0.493 136 V N 0.946 120.857 119.914 -0.005 0.000 2.313 136 V HA 0.066 4.361 4.120 -0.032 -0.194 0.278 136 V C -1.616 174.413 176.094 -0.109 0.000 1.017 136 V CA -1.840 60.455 62.300 -0.008 0.000 0.823 136 V CB -0.419 31.466 31.823 0.103 0.000 1.010 136 V HN 0.133 8.360 8.190 0.063 0.000 0.443 137 N N 6.811 125.321 118.700 -0.316 0.000 2.434 137 N HA 0.119 4.312 4.740 -0.912 0.000 0.272 137 N C 0.747 176.284 175.510 0.045 0.000 1.040 137 N CA -1.717 51.022 53.050 -0.518 0.000 0.956 137 N CB 1.829 39.903 38.487 -0.689 0.000 1.108 137 N HN 0.199 8.855 8.380 -0.240 -0.420 0.481 138 Y N 8.704 129.079 120.300 0.126 0.000 2.172 138 Y HA -0.612 4.105 4.550 0.278 0.000 0.280 138 Y C 0.899 176.903 175.900 0.174 0.000 1.209 138 Y CA 4.116 62.335 58.100 0.198 0.000 1.171 138 Y CB 0.137 38.685 38.460 0.146 0.000 0.965 138 Y HN 0.521 9.106 8.280 0.508 0.000 0.520 139 E N -3.423 116.856 120.200 0.131 0.000 2.114 139 E HA -0.516 3.843 4.350 0.016 0.000 0.199 139 E C 2.422 179.008 176.600 -0.024 0.000 1.008 139 E CA 2.865 59.282 56.400 0.027 0.000 0.810 139 E CB -0.837 28.878 29.700 0.026 0.000 0.739 139 E HN -0.403 8.295 8.360 0.179 -0.230 0.456 140 E N -1.830 118.371 120.200 0.001 0.000 2.190 140 E HA -0.177 4.152 4.350 -0.034 0.000 0.191 140 E C 1.526 178.123 176.600 -0.005 0.000 0.978 140 E CA 1.663 58.057 56.400 -0.010 0.000 0.839 140 E CB -0.207 29.491 29.700 -0.003 0.000 0.787 140 E HN 0.341 8.593 8.360 0.021 0.120 0.473 141 F N 2.688 122.571 119.950 -0.111 0.000 2.120 141 F HA -0.393 4.126 4.527 -0.014 0.000 0.300 141 F C 1.765 177.432 175.800 -0.222 0.000 1.095 141 F CA 3.638 61.572 58.000 -0.110 0.000 1.249 141 F CB 0.365 39.340 39.000 -0.041 0.000 0.995 141 F HN -0.518 7.800 8.300 0.191 0.097 0.480 142 V N -4.035 115.734 119.914 -0.242 0.000 2.426 142 V HA -0.233 3.724 4.120 -0.271 0.000 0.242 142 V C 1.899 177.887 176.094 -0.176 0.000 1.036 142 V CA 3.211 65.350 62.300 -0.268 0.000 1.044 142 V CB -0.959 30.672 31.823 -0.320 0.000 0.688 142 V HN 0.297 8.332 8.190 -0.248 0.006 0.462 143 Q N -0.715 119.007 119.800 -0.131 0.000 2.248 143 Q HA -0.323 3.969 4.340 -0.080 0.000 0.208 143 Q C 1.945 177.888 176.000 -0.095 0.000 0.984 143 Q CA 2.971 58.720 55.803 -0.090 0.000 0.875 143 Q CB -0.199 28.502 28.738 -0.062 0.000 0.910 143 Q HN -0.580 7.612 8.270 -0.129 0.000 0.433 144 M N -4.207 115.319 119.600 -0.123 0.000 2.357 144 M HA -0.051 4.375 4.480 -0.090 0.000 0.266 144 M C 0.626 176.837 176.300 -0.150 0.000 1.095 144 M CA 2.031 57.257 55.300 -0.123 0.000 1.156 144 M CB 0.848 33.373 32.600 -0.124 0.000 1.365 144 M HN -0.028 8.143 8.290 -0.143 0.033 0.447 145 M N -3.523 115.947 119.600 -0.218 0.000 2.257 145 M HA -0.030 4.346 4.480 -0.173 0.000 0.260 145 M C 1.255 177.472 176.300 -0.139 0.000 1.102 145 M CA 2.648 57.822 55.300 -0.210 0.000 1.169 145 M CB 1.124 33.522 32.600 -0.335 0.000 1.323 145 M HN -0.558 7.497 8.290 -0.267 0.075 0.447 146 T N -1.505 112.968 114.554 -0.135 0.000 2.612 146 T HA -0.192 4.116 4.350 -0.069 0.000 0.259 146 T C 0.846 175.505 174.700 -0.069 0.000 1.065 146 T CA 1.752 63.801 62.100 -0.085 0.000 1.167 146 T CB 0.659 69.481 68.868 -0.077 0.000 0.863 146 T HN -0.277 7.768 8.240 -0.175 0.090 0.407 147 A N 2.799 125.576 122.820 -0.073 0.000 2.477 147 A HA -0.097 4.196 4.320 -0.044 0.000 0.246 147 A C -0.973 176.579 177.584 -0.053 0.000 1.078 147 A CA 0.412 52.416 52.037 -0.055 0.000 0.770 147 A CB 0.644 19.612 19.000 -0.053 0.000 1.011 147 A HN -0.378 7.611 8.150 -0.089 0.108 0.494 148 K N 0.000 120.376 120.400 -0.040 0.000 2.780 148 K HA 0.000 4.296 4.320 -0.039 0.000 0.191 148 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 148 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 148 K HN 0.000 8.229 8.250 -0.035 0.000 0.543