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 2hna_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADITLISGS TLGGAEYVAE HLAEKLEEAG FTTETLHGPL LEDLPASGIW DATA SEQUENCE LVISSTHGAG DIPDNLSPFY EALQEQKPDL SAVRFGAIGI GSREYDTFCG DATA SEQUENCE AIDKLEAELK NSGAKQTGET LKINILDHDI PEDPAEEWLG SWVNLLK 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 A N 2.970 125.811 122.820 0.035 0.000 2.609 2 A HA 0.274 4.632 4.320 0.064 0.000 0.291 2 A C -2.154 175.469 177.584 0.066 0.000 1.096 2 A CA -0.480 51.588 52.037 0.053 0.000 0.684 2 A CB 2.368 21.393 19.000 0.041 0.000 1.282 2 A HN 0.045 8.215 8.150 0.033 0.000 0.412 3 D N -0.767 119.685 120.400 0.088 0.000 2.346 3 D HA 0.084 4.765 4.640 0.068 0.000 0.206 3 D C -0.505 175.840 176.300 0.075 0.000 1.001 3 D CA 0.873 54.919 54.000 0.078 0.000 0.871 3 D CB 1.954 42.810 40.800 0.092 0.000 0.943 3 D HN 0.177 8.488 8.370 0.108 0.125 0.518 4 I N -3.908 116.716 120.570 0.091 0.000 2.534 4 I HA 0.448 4.922 4.170 0.151 -0.213 0.288 4 I C -1.952 174.209 176.117 0.074 0.000 1.077 4 I CA -1.579 59.789 61.300 0.114 0.000 1.051 4 I CB 3.501 41.581 38.000 0.132 0.000 1.234 4 I HN -0.657 7.608 8.210 0.092 0.000 0.425 5 T N 6.223 120.807 114.554 0.051 0.000 2.845 5 T HA 0.178 4.497 4.350 -0.052 0.000 0.288 5 T C -1.518 173.162 174.700 -0.034 0.000 0.980 5 T CA -1.060 61.005 62.100 -0.058 0.000 1.071 5 T CB 0.965 69.697 68.868 -0.228 0.000 0.941 5 T HN -0.058 8.254 8.240 0.119 0.000 0.487 6 L N 8.149 129.346 121.223 -0.042 0.000 2.335 6 L HA 0.321 4.666 4.340 0.009 0.000 0.268 6 L C -0.716 176.134 176.870 -0.034 0.000 1.037 6 L CA -1.275 53.556 54.840 -0.014 0.000 0.895 6 L CB -0.773 41.288 42.059 0.003 0.000 1.266 6 L HN 0.517 8.711 8.230 -0.060 0.000 0.439 7 I N 6.246 126.788 120.570 -0.047 0.000 2.294 7 I HA -0.044 4.073 4.170 -0.089 0.000 0.295 7 I C -1.019 175.155 176.117 0.094 0.000 1.098 7 I CA 0.593 61.856 61.300 -0.062 0.000 1.277 7 I CB -0.714 37.149 38.000 -0.229 0.000 1.434 7 I HN 1.056 9.248 8.210 -0.029 0.000 0.498 8 S N 7.150 122.941 115.700 0.151 0.000 2.558 8 S HA 0.454 5.191 4.470 0.141 -0.183 0.238 8 S C -1.296 173.419 174.600 0.191 0.000 1.183 8 S CA -0.707 57.586 58.200 0.154 0.000 1.185 8 S CB 0.861 64.124 63.200 0.104 0.000 1.003 8 S HN 0.635 8.911 8.310 0.118 0.104 0.478 9 G N -1.636 107.321 108.800 0.262 0.000 4.613 9 G HA2 0.300 4.387 3.960 0.077 0.000 0.232 9 G HA3 0.300 4.402 3.960 0.236 0.000 0.232 9 G C 0.084 174.876 174.900 -0.180 0.000 0.947 9 G CA -0.529 44.651 45.100 0.133 0.000 0.715 9 G HN -0.202 8.332 8.290 0.406 0.000 0.518 10 S N 3.026 118.667 115.700 -0.099 0.000 2.406 10 S HA -0.464 3.936 4.470 -0.116 0.000 0.242 10 S C 0.507 174.891 174.600 -0.359 0.000 1.079 10 S CA 3.453 61.546 58.200 -0.178 0.000 1.133 10 S CB 0.115 63.276 63.200 -0.064 0.000 1.005 10 S HN 0.443 8.761 8.310 0.013 0.000 0.443 11 T N -0.530 113.860 114.554 -0.274 0.000 3.313 11 T HA 0.173 4.367 4.350 -0.259 0.000 0.263 11 T C -0.512 174.046 174.700 -0.237 0.000 0.983 11 T CA -1.387 60.574 62.100 -0.233 0.000 0.963 11 T CB -0.048 68.739 68.868 -0.136 0.000 1.141 11 T HN -0.442 7.686 8.240 -0.187 0.000 0.526 12 L N 0.381 121.392 121.223 -0.354 0.000 4.001 12 L HA -0.374 3.880 4.340 -0.222 -0.048 0.413 12 L C -1.734 175.048 176.870 -0.146 0.000 1.185 12 L CA 1.334 56.047 54.840 -0.212 0.000 0.963 12 L CB -1.012 40.971 42.059 -0.126 0.000 1.976 12 L HN -0.215 7.578 8.230 -0.604 0.075 0.939 13 G N -6.351 102.371 108.800 -0.130 0.000 2.519 13 G HA2 0.095 4.007 3.960 -0.079 0.000 0.292 13 G HA3 0.095 3.985 3.960 -0.116 0.000 0.292 13 G C -2.552 172.319 174.900 -0.048 0.000 1.507 13 G CA -0.225 44.820 45.100 -0.092 0.000 0.806 13 G HN -0.945 7.205 8.290 -0.169 0.038 0.523 14 G N -1.800 106.997 108.800 -0.004 0.000 2.348 14 G HA2 0.068 4.024 3.960 -0.005 0.000 0.296 14 G HA3 0.068 4.141 3.960 0.039 -0.090 0.296 14 G C -1.471 173.456 174.900 0.045 0.000 1.258 14 G CA 0.588 45.699 45.100 0.019 0.000 0.868 14 G HN -0.181 8.111 8.290 0.003 0.000 0.488 15 A N 0.144 122.998 122.820 0.057 0.000 2.958 15 A HA 0.147 4.509 4.320 0.071 0.000 0.247 15 A C 0.583 178.234 177.584 0.111 0.000 1.679 15 A CA -0.541 51.541 52.037 0.077 0.000 1.345 15 A CB -1.509 17.528 19.000 0.062 0.000 1.013 15 A HN 0.562 8.743 8.150 0.052 0.000 0.641 16 E N 1.788 122.058 120.200 0.117 0.000 2.160 16 E HA -0.440 3.974 4.350 0.105 0.000 0.195 16 E C 1.132 177.812 176.600 0.134 0.000 0.991 16 E CA 3.290 59.763 56.400 0.122 0.000 0.810 16 E CB -0.198 29.581 29.700 0.132 0.000 0.742 16 E HN -0.014 8.320 8.360 0.102 0.086 0.466 17 Y N -0.458 119.863 120.300 0.035 0.000 2.114 17 Y HA -0.364 4.212 4.550 0.042 0.000 0.284 17 Y C 1.206 177.137 175.900 0.050 0.000 1.143 17 Y CA 3.333 61.454 58.100 0.035 0.000 1.135 17 Y CB -0.132 38.336 38.460 0.012 0.000 0.980 17 Y HN -0.055 8.364 8.280 0.263 0.019 0.499 18 V N -0.676 119.360 119.914 0.204 0.000 2.427 18 V HA -0.527 3.643 4.120 0.083 0.000 0.248 18 V C 1.898 178.031 176.094 0.065 0.000 1.051 18 V CA 3.421 65.792 62.300 0.118 0.000 1.048 18 V CB -0.853 31.047 31.823 0.128 0.000 0.666 18 V HN -0.543 7.808 8.190 0.269 0.000 0.456 19 A N -0.011 122.844 122.820 0.058 0.000 1.933 19 A HA -0.397 3.942 4.320 0.033 0.000 0.218 19 A C 1.497 179.087 177.584 0.011 0.000 1.175 19 A CA 3.652 55.711 52.037 0.037 0.000 0.628 19 A CB -0.797 18.232 19.000 0.048 0.000 0.814 19 A HN 0.385 8.584 8.150 0.082 0.000 0.444 20 E N -0.198 119.995 120.200 -0.012 0.000 2.106 20 E HA -0.397 3.938 4.350 -0.025 0.000 0.192 20 E C 1.775 178.341 176.600 -0.057 0.000 0.984 20 E CA 2.941 59.316 56.400 -0.043 0.000 0.806 20 E CB 0.048 29.706 29.700 -0.071 0.000 0.750 20 E HN -0.022 8.333 8.360 -0.007 0.000 0.458 21 H N 0.564 119.528 119.070 -0.178 0.000 2.321 21 H HA -0.217 4.250 4.556 -0.148 0.000 0.300 21 H C 2.341 177.629 175.328 -0.067 0.000 1.087 21 H CA 3.744 59.703 56.048 -0.149 0.000 1.319 21 H CB 0.544 30.193 29.762 -0.188 0.000 1.379 21 H HN -0.546 7.633 8.280 -0.043 0.075 0.501 22 L N -1.593 119.625 121.223 -0.009 0.000 2.012 22 L HA -0.463 3.848 4.340 -0.049 0.000 0.210 22 L C 2.015 178.857 176.870 -0.047 0.000 1.073 22 L CA 3.034 57.854 54.840 -0.033 0.000 0.748 22 L CB -0.364 41.695 42.059 0.000 0.000 0.891 22 L HN 0.277 8.550 8.230 0.072 0.000 0.431 23 A N -1.693 121.110 122.820 -0.029 0.000 1.883 23 A HA -0.438 3.898 4.320 0.027 0.000 0.217 23 A C 1.939 179.511 177.584 -0.019 0.000 1.186 23 A CA 3.228 55.263 52.037 -0.004 0.000 0.624 23 A CB -1.136 17.862 19.000 -0.003 0.000 0.822 23 A HN 0.357 8.382 8.150 -0.022 0.112 0.444 24 E N -1.267 118.887 120.200 -0.076 0.000 2.051 24 E HA -0.414 3.907 4.350 -0.050 0.000 0.192 24 E C 2.396 178.939 176.600 -0.096 0.000 0.991 24 E CA 2.983 59.328 56.400 -0.091 0.000 0.799 24 E CB -0.048 29.572 29.700 -0.134 0.000 0.748 24 E HN -0.153 8.148 8.360 -0.097 0.000 0.449 25 K N -1.430 118.878 120.400 -0.154 0.000 2.147 25 K HA -0.249 4.012 4.320 -0.097 0.000 0.205 25 K C 2.925 179.534 176.600 0.016 0.000 1.049 25 K CA 2.263 58.491 56.287 -0.098 0.000 0.936 25 K CB -0.447 31.973 32.500 -0.133 0.000 0.722 25 K HN -0.315 7.791 8.250 -0.239 0.000 0.446 26 L N -1.274 119.992 121.223 0.071 0.000 2.156 26 L HA -0.328 4.197 4.340 0.309 0.000 0.208 26 L C 2.062 179.054 176.870 0.203 0.000 1.095 26 L CA 3.081 58.054 54.840 0.223 0.000 0.770 26 L CB -0.231 41.972 42.059 0.239 0.000 0.914 26 L HN 0.184 8.334 8.230 0.026 0.095 0.439 27 E N -0.019 120.235 120.200 0.091 0.000 2.107 27 E HA -0.240 4.365 4.350 0.077 -0.209 0.191 27 E C 3.354 179.932 176.600 -0.036 0.000 0.982 27 E CA 2.728 59.153 56.400 0.041 0.000 0.809 27 E CB -0.192 29.523 29.700 0.025 0.000 0.756 27 E HN -0.096 8.211 8.360 0.056 0.087 0.459 28 E N -0.719 119.459 120.200 -0.037 0.000 2.153 28 E HA -0.242 4.070 4.350 -0.063 0.000 0.194 28 E C 1.542 178.084 176.600 -0.098 0.000 0.988 28 E CA 2.337 58.701 56.400 -0.059 0.000 0.811 28 E CB -0.609 29.064 29.700 -0.045 0.000 0.746 28 E HN 0.090 8.436 8.360 -0.023 0.000 0.466 29 A N -4.047 118.715 122.820 -0.097 0.000 2.121 29 A HA -0.098 4.151 4.320 -0.118 0.000 0.218 29 A C -0.261 176.964 177.584 -0.599 0.000 1.154 29 A CA 0.975 52.898 52.037 -0.189 0.000 0.679 29 A CB 0.660 19.693 19.000 0.054 0.000 0.795 29 A HN -0.181 7.854 8.150 -0.019 0.104 0.458 30 G N -6.267 102.158 108.800 -0.625 0.000 2.151 30 G HA2 -0.206 3.549 3.960 -0.341 0.000 0.140 30 G HA3 -0.206 3.336 3.960 -0.697 0.000 0.140 30 G C -0.883 173.611 174.900 -0.678 0.000 1.020 30 G CA -0.302 44.410 45.100 -0.647 0.000 0.688 30 G HN -0.247 7.648 8.290 -0.351 0.184 0.500 31 F N -1.077 118.895 119.950 0.036 0.000 2.746 31 F HA 0.559 5.106 4.527 0.033 0.000 0.378 31 F C -1.000 174.821 175.800 0.035 0.000 1.165 31 F CA -2.441 55.584 58.000 0.042 0.000 1.089 31 F CB 1.839 40.881 39.000 0.070 0.000 1.439 31 F HN -0.469 7.666 8.300 -0.275 0.000 0.516 32 T N -2.550 112.158 114.554 0.257 0.000 2.900 32 T HA 0.430 5.029 4.350 0.113 -0.181 0.295 32 T C -0.525 174.255 174.700 0.133 0.000 1.044 32 T CA -1.575 60.611 62.100 0.143 0.000 0.995 32 T CB 2.633 71.559 68.868 0.096 0.000 1.072 32 T HN -0.092 8.335 8.240 0.312 0.000 0.473 33 T N 0.128 114.736 114.554 0.090 0.000 2.896 33 T HA 0.702 5.297 4.350 0.080 -0.197 0.297 33 T C -0.661 174.059 174.700 0.033 0.000 1.108 33 T CA -1.840 60.303 62.100 0.072 0.000 1.004 33 T CB 3.148 72.064 68.868 0.079 0.000 1.159 33 T HN 0.184 8.719 8.240 0.072 -0.252 0.499 34 E N 1.989 122.196 120.200 0.013 0.000 2.518 34 E HA 0.266 4.608 4.350 -0.013 0.000 0.240 34 E C -1.044 175.538 176.600 -0.032 0.000 0.996 34 E CA -1.625 54.765 56.400 -0.017 0.000 0.768 34 E CB 1.437 31.117 29.700 -0.033 0.000 1.329 34 E HN 0.234 8.605 8.360 0.018 0.000 0.408 35 T N 6.087 120.628 114.554 -0.021 0.000 2.784 35 T HA -0.208 4.134 4.350 -0.012 0.000 0.291 35 T C -0.527 174.144 174.700 -0.050 0.000 0.942 35 T CA 2.178 64.267 62.100 -0.019 0.000 1.161 35 T CB -0.311 68.555 68.868 -0.003 0.000 0.885 35 T HN 0.272 8.505 8.240 -0.012 0.000 0.534 36 L N 5.687 126.871 121.223 -0.065 0.000 2.466 36 L HA 0.454 4.647 4.340 -0.246 0.000 0.258 36 L C -1.013 175.812 176.870 -0.075 0.000 0.973 36 L CA -1.071 53.673 54.840 -0.159 0.000 0.826 36 L CB 4.641 46.590 42.059 -0.184 0.000 1.372 36 L HN 0.292 8.500 8.230 -0.036 0.000 0.409 37 H N -0.363 118.743 119.070 0.059 0.000 2.704 37 H HA 0.193 4.831 4.556 0.137 0.000 0.315 37 H C 0.272 175.736 175.328 0.226 0.000 1.117 37 H CA -1.475 54.644 56.048 0.119 0.000 1.129 37 H CB -0.784 29.023 29.762 0.075 0.000 1.439 37 H HN 0.650 8.393 8.280 -0.895 0.000 0.528 38 G N 0.106 108.960 108.800 0.091 0.000 2.393 38 G HA2 -0.335 3.502 3.960 -0.204 0.000 0.299 38 G HA3 -0.335 3.579 3.960 -0.076 0.000 0.299 38 G C -0.472 174.473 174.900 0.075 0.000 0.990 38 G CA -0.047 45.043 45.100 -0.017 0.000 1.118 38 G HN 0.681 8.837 8.290 -0.035 0.113 0.513 39 P HA -0.112 4.424 4.420 0.194 0.000 0.226 39 P C -0.574 176.741 177.300 0.025 0.000 1.153 39 P CA 1.509 64.646 63.100 0.061 0.000 0.777 39 P CB 0.174 31.859 31.700 -0.024 0.000 0.794 40 L N -4.242 116.951 121.223 -0.049 0.000 3.069 40 L HA 0.318 4.644 4.340 -0.023 0.000 0.271 40 L C 0.597 177.397 176.870 -0.116 0.000 1.201 40 L CA -1.075 53.728 54.840 -0.063 0.000 1.015 40 L CB 0.178 42.191 42.059 -0.076 0.000 1.371 40 L HN -0.733 7.388 8.230 -0.101 0.048 0.574 41 L N -1.768 119.351 121.223 -0.173 0.000 4.749 41 L HA -0.383 3.612 4.340 -0.576 0.000 0.383 41 L C -1.231 175.310 176.870 -0.549 0.000 0.807 41 L CA 2.489 57.103 54.840 -0.378 0.000 2.464 41 L CB -0.053 41.867 42.059 -0.232 0.000 0.940 41 L HN -0.101 7.897 8.230 -0.098 0.173 0.659 42 E N -3.297 116.651 120.200 -0.421 0.000 3.074 42 E HA 0.114 3.929 4.350 -0.893 0.000 0.287 42 E C -1.271 175.159 176.600 -0.283 0.000 1.194 42 E CA -1.379 54.705 56.400 -0.527 0.000 0.836 42 E CB 0.626 30.119 29.700 -0.345 0.000 1.468 42 E HN -0.396 7.694 8.360 -0.262 0.113 0.383 43 D N 2.201 122.429 120.400 -0.286 0.000 2.117 43 D HA -0.251 4.317 4.640 -0.119 0.000 0.197 43 D C 0.337 176.579 176.300 -0.097 0.000 0.987 43 D CA 2.136 56.039 54.000 -0.161 0.000 0.829 43 D CB 0.605 41.312 40.800 -0.155 0.000 0.961 43 D HN 0.435 8.580 8.370 -0.375 0.000 0.460 44 L N -0.905 120.253 121.223 -0.108 0.000 2.395 44 L HA 0.258 4.620 4.340 0.037 0.000 0.269 44 L C -1.302 175.659 176.870 0.151 0.000 1.133 44 L CA -2.076 52.784 54.840 0.032 0.000 0.812 44 L CB -0.219 41.895 42.059 0.093 0.000 1.125 44 L HN -0.571 7.518 8.230 -0.235 0.000 0.452 45 P HA 0.015 4.547 4.420 0.187 0.000 0.282 45 P C 0.188 177.702 177.300 0.357 0.000 1.286 45 P CA -0.921 62.307 63.100 0.213 0.000 0.777 45 P CB 0.818 32.586 31.700 0.113 0.000 1.184 46 A N -2.858 120.084 122.820 0.203 0.000 2.215 46 A HA -0.141 4.128 4.320 -0.086 0.000 0.208 46 A C -1.438 176.101 177.584 -0.075 0.000 1.296 46 A CA 0.577 52.622 52.037 0.014 0.000 0.918 46 A CB -1.477 17.511 19.000 -0.020 0.000 0.806 46 A HN 0.514 8.753 8.150 0.148 0.000 0.490 47 S N -3.321 112.385 115.700 0.010 0.000 2.548 47 S HA 0.334 4.863 4.470 -0.066 -0.099 0.276 47 S C -0.799 173.826 174.600 0.042 0.000 1.129 47 S CA -1.049 57.144 58.200 -0.012 0.000 0.931 47 S CB 2.694 65.897 63.200 0.004 0.000 1.068 47 S HN -0.718 7.525 8.310 0.118 0.138 0.480 48 G N 4.122 112.930 108.800 0.013 0.000 2.250 48 G HA2 -0.127 3.848 3.960 0.023 0.000 0.189 48 G HA3 -0.127 3.899 3.960 0.109 0.000 0.189 48 G C -2.472 172.459 174.900 0.052 0.000 1.298 48 G CA -0.315 44.817 45.100 0.053 0.000 1.246 48 G HN -0.116 8.156 8.290 -0.031 0.000 0.513 49 I N -0.012 120.647 120.570 0.147 0.000 2.582 49 I HA 0.600 5.004 4.170 0.153 -0.141 0.292 49 I C -1.484 174.896 176.117 0.438 0.000 1.066 49 I CA -2.301 59.121 61.300 0.204 0.000 1.053 49 I CB 2.254 40.334 38.000 0.133 0.000 1.241 49 I HN -0.484 7.838 8.210 0.187 0.000 0.421 50 W N 4.172 125.559 121.300 0.145 0.000 2.719 50 W HA 0.528 5.237 4.660 0.081 0.000 0.352 50 W C -1.289 175.340 176.519 0.183 0.000 1.085 50 W CA -2.679 54.745 57.345 0.132 0.000 1.187 50 W CB 3.342 32.869 29.460 0.112 0.000 1.417 50 W HN 0.597 9.038 8.180 0.434 0.000 0.557 51 L N -2.152 119.268 121.223 0.327 0.000 2.434 51 L HA 0.674 5.340 4.340 0.267 -0.166 0.260 51 L C -1.811 175.170 176.870 0.185 0.000 0.983 51 L CA -0.878 54.090 54.840 0.214 0.000 0.820 51 L CB 4.437 46.527 42.059 0.052 0.000 1.361 51 L HN 0.295 8.659 8.230 0.224 0.000 0.410 52 V N 1.624 121.666 119.914 0.214 0.000 2.525 52 V HA 0.607 4.993 4.120 0.134 -0.185 0.299 52 V C -1.722 174.461 176.094 0.148 0.000 1.034 52 V CA -1.475 60.942 62.300 0.194 0.000 0.863 52 V CB 2.621 34.614 31.823 0.283 0.000 0.999 52 V HN 0.638 8.963 8.190 0.225 0.000 0.423 53 I N 8.017 128.661 120.570 0.123 0.000 2.495 53 I HA 0.504 4.915 4.170 0.066 -0.201 0.277 53 I C -1.036 175.141 176.117 0.099 0.000 1.045 53 I CA -0.649 60.703 61.300 0.087 0.000 1.135 53 I CB 0.449 38.486 38.000 0.062 0.000 1.241 53 I HN 0.939 9.230 8.210 0.136 0.000 0.469 54 S N 6.269 122.022 115.700 0.088 0.000 2.671 54 S HA 0.601 5.109 4.470 0.063 0.000 0.277 54 S C -1.756 172.874 174.600 0.050 0.000 1.165 54 S CA -1.163 57.084 58.200 0.077 0.000 0.822 54 S CB 3.892 67.159 63.200 0.112 0.000 1.150 54 S HN 0.250 8.607 8.310 0.079 0.000 0.479 55 S N 0.934 116.653 115.700 0.030 0.000 2.204 55 S HA 0.447 5.107 4.470 0.027 -0.175 0.147 55 S C -0.019 174.593 174.600 0.020 0.000 1.711 55 S CA -1.084 57.124 58.200 0.014 0.000 1.274 55 S CB 1.076 64.262 63.200 -0.023 0.000 1.257 55 S HN 0.466 8.790 8.310 0.023 0.000 0.404 56 T N 0.440 115.027 114.554 0.055 0.000 3.007 56 T HA -0.237 4.132 4.350 0.031 0.000 0.270 56 T C 0.468 175.223 174.700 0.091 0.000 1.107 56 T CA 2.692 64.827 62.100 0.058 0.000 1.118 56 T CB 0.328 69.238 68.868 0.070 0.000 0.889 56 T HN 0.190 8.472 8.240 0.070 0.000 0.506 57 H N 3.086 122.147 119.070 -0.014 0.000 3.144 57 H HA 0.019 4.745 4.556 -0.013 -0.178 0.319 57 H C 1.828 177.128 175.328 -0.048 0.000 1.080 57 H CA 1.405 57.437 56.048 -0.028 0.000 1.433 57 H CB 0.310 30.052 29.762 -0.034 0.000 1.687 57 H HN -0.315 8.006 8.280 0.151 0.050 0.879 58 G N -1.600 106.939 108.800 -0.434 0.000 2.848 58 G HA2 -0.194 3.666 3.960 -0.166 0.000 0.208 58 G HA3 -0.194 3.420 3.960 -0.577 0.000 0.208 58 G C -1.048 173.732 174.900 -0.200 0.000 1.152 58 G CA 0.742 45.624 45.100 -0.363 0.000 0.789 58 G HN 0.466 8.079 8.290 -1.129 0.000 0.531 59 A N -0.460 122.274 122.820 -0.143 0.000 2.635 59 A HA 0.245 4.509 4.320 -0.094 0.000 0.279 59 A C -0.333 177.216 177.584 -0.057 0.000 1.122 59 A CA -0.762 51.216 52.037 -0.098 0.000 0.965 59 A CB 0.866 19.800 19.000 -0.110 0.000 1.221 59 A HN -0.383 7.593 8.150 -0.127 0.097 0.566 60 G N 0.240 109.021 108.800 -0.032 0.000 2.346 60 G HA2 -0.214 3.887 3.960 -0.019 0.000 0.275 60 G HA3 -0.214 3.928 3.960 0.002 -0.181 0.275 60 G C -1.058 173.826 174.900 -0.027 0.000 1.190 60 G CA 0.272 45.362 45.100 -0.017 0.000 1.015 60 G HN -0.454 7.718 8.290 -0.026 0.102 0.441 61 D N 4.917 125.295 120.400 -0.036 0.000 2.378 61 D HA -0.151 4.467 4.640 -0.036 0.000 0.238 61 D C 2.188 178.467 176.300 -0.034 0.000 1.180 61 D CA -0.198 53.780 54.000 -0.037 0.000 0.895 61 D CB 1.467 42.240 40.800 -0.044 0.000 1.192 61 D HN -0.309 8.405 8.370 -0.039 -0.368 0.438 62 I N 1.299 121.852 120.570 -0.028 0.000 2.203 62 I HA -0.336 3.823 4.170 -0.018 0.000 0.237 62 I C -0.323 175.777 176.117 -0.028 0.000 0.993 62 I CA 4.306 65.593 61.300 -0.023 0.000 1.277 62 I CB -2.469 35.520 38.000 -0.018 0.000 0.984 62 I HN 0.394 8.587 8.210 -0.029 0.000 0.402 63 P HA -0.047 4.357 4.420 -0.026 0.000 0.220 63 P C -0.478 176.769 177.300 -0.088 0.000 1.152 63 P CA 0.943 64.020 63.100 -0.039 0.000 0.812 63 P CB 0.681 32.370 31.700 -0.019 0.000 0.792 64 D N -5.629 114.708 120.400 -0.104 0.000 1.068 64 D HA -0.113 4.424 4.640 -0.172 0.000 0.853 64 D C -1.504 174.733 176.300 -0.105 0.000 0.459 64 D CA 1.390 55.285 54.000 -0.174 0.000 1.343 64 D CB 1.004 41.583 40.800 -0.369 0.000 1.269 64 D HN -0.265 8.027 8.370 -0.071 0.035 0.405 65 N N -3.249 115.407 118.700 -0.074 0.000 2.516 65 N HA -0.163 4.601 4.740 -0.048 -0.052 0.142 65 N C -1.081 174.401 175.510 -0.047 0.000 1.659 65 N CA 1.425 54.447 53.050 -0.047 0.000 3.215 65 N CB -0.257 38.214 38.487 -0.026 0.000 1.484 65 N HN -0.034 8.300 8.380 -0.077 0.000 1.110 66 L N 2.466 123.677 121.223 -0.019 0.000 2.865 66 L HA 0.392 4.916 4.340 -0.093 -0.240 0.233 66 L C 0.054 176.941 176.870 0.029 0.000 1.320 66 L CA -1.744 53.102 54.840 0.010 0.000 1.225 66 L CB -1.702 40.457 42.059 0.166 0.000 1.542 66 L HN 0.169 8.737 8.230 -0.032 -0.357 0.432 67 S N 2.926 118.603 115.700 -0.037 0.000 2.369 67 S HA -0.318 4.181 4.470 0.048 0.000 0.225 67 S C -0.673 173.951 174.600 0.039 0.000 1.043 67 S CA 5.526 63.728 58.200 0.003 0.000 1.074 67 S CB -2.159 61.020 63.200 -0.036 0.000 0.962 67 S HN -0.315 7.889 8.310 -0.076 0.061 0.433 68 P HA 0.072 4.535 4.420 0.071 0.000 0.217 68 P C 1.115 178.547 177.300 0.220 0.000 1.154 68 P CA 1.935 65.072 63.100 0.062 0.000 0.841 68 P CB 0.140 31.847 31.700 0.011 0.000 0.790 69 F N -2.124 117.869 119.950 0.070 0.000 2.146 69 F HA -0.283 4.264 4.527 0.034 0.000 0.298 69 F C 1.901 177.758 175.800 0.095 0.000 1.096 69 F CA 1.631 59.671 58.000 0.066 0.000 1.275 69 F CB -1.498 37.540 39.000 0.065 0.000 1.008 69 F HN -0.290 8.031 8.300 0.035 0.000 0.480 70 Y N -0.024 120.398 120.300 0.204 0.000 2.163 70 Y HA -0.516 4.103 4.550 0.115 0.000 0.288 70 Y C 1.301 177.252 175.900 0.086 0.000 1.136 70 Y CA 3.797 61.968 58.100 0.119 0.000 1.147 70 Y CB -0.219 38.293 38.460 0.086 0.000 0.987 70 Y HN 0.639 9.061 8.280 0.416 0.107 0.509 71 E N -0.907 119.340 120.200 0.079 0.000 2.077 71 E HA -0.479 3.798 4.350 -0.122 0.000 0.193 71 E C 2.183 178.758 176.600 -0.041 0.000 0.989 71 E CA 3.000 59.389 56.400 -0.019 0.000 0.800 71 E CB -0.251 29.486 29.700 0.061 0.000 0.746 71 E HN -0.456 8.036 8.360 0.219 0.000 0.452 72 A N -0.271 122.567 122.820 0.029 0.000 1.902 72 A HA -0.256 4.072 4.320 0.013 0.000 0.217 72 A C 2.054 179.627 177.584 -0.018 0.000 1.181 72 A CA 3.084 55.135 52.037 0.024 0.000 0.623 72 A CB -0.518 18.527 19.000 0.075 0.000 0.818 72 A HN -0.104 8.103 8.150 0.095 0.000 0.443 73 L N -1.994 119.206 121.223 -0.039 0.000 1.989 73 L HA -0.562 3.764 4.340 -0.024 0.000 0.211 73 L C 2.374 179.167 176.870 -0.128 0.000 1.071 73 L CA 3.179 57.977 54.840 -0.070 0.000 0.749 73 L CB -0.271 41.746 42.059 -0.071 0.000 0.890 73 L HN 0.213 8.335 8.230 -0.006 0.104 0.431 74 Q N -2.050 117.610 119.800 -0.234 0.000 2.170 74 Q HA -0.315 3.913 4.340 -0.186 0.000 0.203 74 Q C 2.272 178.205 176.000 -0.112 0.000 0.976 74 Q CA 2.624 58.298 55.803 -0.214 0.000 0.858 74 Q CB -0.143 28.406 28.738 -0.315 0.000 0.907 74 Q HN -0.060 8.009 8.270 -0.334 0.000 0.433 75 E N -1.074 119.077 120.200 -0.083 0.000 2.150 75 E HA -0.238 4.087 4.350 -0.041 0.000 0.193 75 E C 0.894 177.476 176.600 -0.031 0.000 0.985 75 E CA 2.125 58.499 56.400 -0.044 0.000 0.814 75 E CB 0.381 30.066 29.700 -0.025 0.000 0.752 75 E HN -0.186 8.026 8.360 -0.093 0.093 0.466 76 Q N -5.435 114.347 119.800 -0.031 0.000 2.342 76 Q HA 0.094 4.425 4.340 -0.016 0.000 0.261 76 Q C 0.116 176.102 176.000 -0.023 0.000 0.841 76 Q CA -0.165 55.627 55.803 -0.018 0.000 0.969 76 Q CB 1.354 30.090 28.738 -0.004 0.000 1.136 76 Q HN -0.798 7.428 8.270 -0.039 0.020 0.528 77 K N -0.139 120.240 120.400 -0.034 0.000 3.834 77 K HA -0.303 3.989 4.320 -0.047 0.000 0.276 77 K C -2.065 174.514 176.600 -0.034 0.000 0.850 77 K CA 0.179 56.442 56.287 -0.041 0.000 0.704 77 K CB -1.821 30.651 32.500 -0.045 0.000 1.644 77 K HN 0.011 8.234 8.250 -0.044 0.000 0.440 78 P HA -0.036 4.375 4.420 -0.016 0.000 0.271 78 P C -0.931 176.335 177.300 -0.055 0.000 1.233 78 P CA -0.593 62.493 63.100 -0.022 0.000 0.789 78 P CB 0.594 32.301 31.700 0.012 0.000 0.951 79 D N 1.340 121.709 120.400 -0.051 0.000 2.541 79 D HA -0.113 4.608 4.640 -0.065 -0.121 0.231 79 D C 0.509 176.746 176.300 -0.105 0.000 1.163 79 D CA -0.353 53.608 54.000 -0.065 0.000 1.077 79 D CB -1.242 39.532 40.800 -0.044 0.000 1.110 79 D HN 0.224 8.574 8.370 -0.033 0.000 0.499 80 L N 3.388 124.516 121.223 -0.158 0.000 2.675 80 L HA -0.005 4.153 4.340 -0.303 0.000 0.238 80 L C 0.757 177.513 176.870 -0.191 0.000 1.155 80 L CA -0.928 53.756 54.840 -0.260 0.000 0.881 80 L CB -1.677 40.155 42.059 -0.380 0.000 1.008 80 L HN -0.008 8.097 8.230 -0.141 0.041 0.443 81 S N -0.078 115.551 115.700 -0.119 0.000 2.469 81 S HA -0.278 4.327 4.470 -0.077 -0.182 0.238 81 S C 0.229 174.778 174.600 -0.084 0.000 0.998 81 S CA 2.983 61.133 58.200 -0.084 0.000 0.957 81 S CB -0.132 63.033 63.200 -0.058 0.000 0.764 81 S HN -0.641 7.737 8.310 -0.101 -0.129 0.514 82 A N -2.362 120.399 122.820 -0.099 0.000 2.379 82 A HA 0.316 4.595 4.320 -0.067 0.000 0.236 82 A C -1.568 175.951 177.584 -0.109 0.000 1.272 82 A CA -0.414 51.572 52.037 -0.085 0.000 0.886 82 A CB 0.703 19.666 19.000 -0.063 0.000 0.962 82 A HN -0.427 7.601 8.150 -0.116 0.053 0.504 83 V N -1.419 118.396 119.914 -0.165 0.000 3.102 83 V HA 0.684 4.889 4.120 -0.130 -0.164 0.312 83 V C -2.305 173.708 176.094 -0.136 0.000 1.135 83 V CA -3.268 58.911 62.300 -0.202 0.000 1.022 83 V CB 4.022 35.582 31.823 -0.439 0.000 1.056 83 V HN -0.399 7.525 8.190 -0.175 0.161 0.436 84 R N 1.241 121.708 120.500 -0.056 0.000 2.803 84 R HA 0.760 5.281 4.340 0.080 -0.133 0.276 84 R C -1.702 174.726 176.300 0.213 0.000 0.978 84 R CA -2.021 54.118 56.100 0.064 0.000 0.939 84 R CB 3.072 33.393 30.300 0.036 0.000 1.179 84 R HN -0.421 7.818 8.270 -0.052 0.000 0.472 85 F N -0.652 119.351 119.950 0.089 0.000 2.611 85 F HA 1.038 5.957 4.527 0.247 -0.244 0.324 85 F C -2.076 173.857 175.800 0.221 0.000 1.061 85 F CA -3.127 54.981 58.000 0.180 0.000 0.954 85 F CB 4.114 43.210 39.000 0.160 0.000 1.301 85 F HN 0.796 9.274 8.300 0.297 0.000 0.482 86 G N -1.764 107.000 108.800 -0.061 0.000 2.702 86 G HA2 0.299 3.976 3.960 -0.471 0.000 0.295 86 G HA3 0.299 4.101 3.960 -0.263 0.000 0.295 86 G C -2.416 172.404 174.900 -0.134 0.000 1.446 86 G CA -1.415 43.513 45.100 -0.288 0.000 0.983 86 G HN -0.297 8.165 8.290 0.287 0.000 0.520 87 A N 6.119 128.810 122.820 -0.216 0.000 2.462 87 A HA 0.187 4.774 4.320 0.265 -0.109 0.243 87 A C -1.281 176.292 177.584 -0.018 0.000 1.076 87 A CA -0.136 51.948 52.037 0.079 0.000 0.773 87 A CB 1.031 20.109 19.000 0.130 0.000 1.010 87 A HN 0.495 8.349 8.150 -0.493 0.000 0.493 88 I N -0.163 120.415 120.570 0.013 0.000 2.607 88 I HA 0.250 4.554 4.170 -0.108 -0.198 0.290 88 I C 1.273 177.383 176.117 -0.013 0.000 1.129 88 I CA -0.917 60.353 61.300 -0.049 0.000 1.042 88 I CB 3.106 41.067 38.000 -0.064 0.000 1.242 88 I HN 0.344 8.602 8.210 0.080 0.000 0.421 89 G N 6.219 114.992 108.800 -0.046 0.000 2.377 89 G HA2 -0.424 3.509 3.960 -0.044 0.000 0.250 89 G HA3 -0.424 3.610 3.960 -0.006 -0.078 0.250 89 G C 0.022 174.933 174.900 0.020 0.000 1.039 89 G CA 0.975 46.063 45.100 -0.020 0.000 0.625 89 G HN 0.963 9.193 8.290 -0.100 0.000 0.526 90 I N 2.323 122.921 120.570 0.047 0.000 2.845 90 I HA -0.518 3.703 4.170 0.085 0.000 0.296 90 I C -0.166 176.002 176.117 0.085 0.000 1.216 90 I CA 1.879 63.227 61.300 0.081 0.000 1.438 90 I CB -0.237 37.831 38.000 0.113 0.000 1.342 90 I HN -0.364 7.737 8.210 0.046 0.137 0.577 91 G N 3.387 112.256 108.800 0.115 0.000 3.274 91 G HA2 0.374 4.408 3.960 0.123 0.000 0.250 91 G HA3 0.374 4.445 3.960 0.185 0.000 0.250 91 G C -0.110 174.841 174.900 0.085 0.000 1.024 91 G CA -0.276 44.900 45.100 0.127 0.000 0.840 91 G HN 0.503 8.864 8.290 0.120 0.000 0.522 92 S N 3.484 119.239 115.700 0.093 0.000 2.359 92 S HA -0.437 4.072 4.470 0.065 0.000 0.223 92 S C 1.341 175.995 174.600 0.090 0.000 1.039 92 S CA 3.151 61.400 58.200 0.081 0.000 1.042 92 S CB -0.025 63.227 63.200 0.086 0.000 0.915 92 S HN -0.754 7.618 8.310 0.103 0.000 0.439 93 R N -1.160 119.401 120.500 0.102 0.000 3.327 93 R HA -0.357 4.041 4.340 0.097 0.000 0.593 93 R C 0.605 176.964 176.300 0.098 0.000 0.391 93 R CA 2.683 58.844 56.100 0.101 0.000 0.533 93 R CB -0.784 29.578 30.300 0.103 0.000 0.598 93 R HN -0.548 7.956 8.270 0.106 -0.171 0.278 94 E N -4.580 115.692 120.200 0.120 0.000 2.744 94 E HA 0.116 4.522 4.350 0.094 0.000 0.210 94 E C -0.507 176.218 176.600 0.208 0.000 0.950 94 E CA -0.069 56.399 56.400 0.114 0.000 1.282 94 E CB 2.228 31.959 29.700 0.051 0.000 1.123 94 E HN 0.277 8.727 8.360 0.151 0.000 0.544 95 Y N -1.525 118.786 120.300 0.019 0.000 2.449 95 Y HA 0.058 4.631 4.550 0.038 0.000 0.283 95 Y C -1.257 174.588 175.900 -0.091 0.000 1.079 95 Y CA 1.036 59.129 58.100 -0.011 0.000 1.099 95 Y CB 3.054 41.493 38.460 -0.035 0.000 1.354 95 Y HN -0.724 7.681 8.280 0.209 0.000 0.569 96 D N -0.699 119.674 120.400 -0.044 0.000 2.670 96 D HA 0.100 4.670 4.640 -0.116 0.000 0.255 96 D C 0.303 176.649 176.300 0.076 0.000 1.286 96 D CA -1.087 52.835 54.000 -0.130 0.000 0.830 96 D CB 0.233 40.769 40.800 -0.440 0.000 1.065 96 D HN -0.584 7.814 8.370 0.047 0.000 0.486 97 T N -1.824 112.808 114.554 0.130 0.000 3.722 97 T HA -0.107 4.367 4.350 0.077 -0.078 0.247 97 T C -0.927 173.826 174.700 0.089 0.000 1.004 97 T CA 0.693 62.853 62.100 0.099 0.000 0.947 97 T CB -2.305 66.611 68.868 0.081 0.000 1.114 97 T HN -0.068 8.265 8.240 0.158 0.001 0.633 98 F N 1.185 121.121 119.950 -0.024 0.000 2.553 98 F HA 0.123 4.639 4.527 -0.018 0.000 0.282 98 F C 0.418 176.211 175.800 -0.012 0.000 1.089 98 F CA 1.772 59.757 58.000 -0.025 0.000 1.411 98 F CB 1.849 40.817 39.000 -0.053 0.000 1.125 98 F HN -0.115 8.214 8.300 0.239 0.115 0.610 99 C N -1.743 117.650 119.300 0.155 0.000 3.243 99 C HA 0.148 4.632 4.460 0.041 0.000 0.286 99 C C -0.631 174.379 174.990 0.034 0.000 1.373 99 C CA -0.138 58.928 59.018 0.082 0.000 1.749 99 C CB 1.089 28.897 27.740 0.114 0.000 2.313 99 C HN 0.218 8.558 8.230 0.183 0.000 0.644 100 G N -0.137 108.679 108.800 0.026 0.000 2.344 100 G HA2 -0.129 3.832 3.960 0.003 0.000 0.282 100 G HA3 -0.129 3.840 3.960 0.015 0.000 0.282 100 G C -2.977 171.936 174.900 0.021 0.000 1.281 100 G CA 0.284 45.392 45.100 0.014 0.000 0.877 100 G HN -0.860 7.389 8.290 0.035 0.062 0.494 101 A N 0.421 123.251 122.820 0.017 0.000 3.253 101 A HA 0.557 4.897 4.320 0.034 0.000 0.290 101 A C 0.502 178.096 177.584 0.015 0.000 0.950 101 A CA -0.349 51.702 52.037 0.024 0.000 0.986 101 A CB 0.096 19.111 19.000 0.026 0.000 1.104 101 A HN 0.092 8.247 8.150 0.009 0.000 0.481 102 I N -2.516 118.059 120.570 0.007 0.000 3.164 102 I HA -0.383 3.745 4.170 -0.070 0.000 0.278 102 I C 0.098 176.219 176.117 0.007 0.000 1.320 102 I CA 1.487 62.774 61.300 -0.022 0.000 1.422 102 I CB -0.421 37.568 38.000 -0.018 0.000 1.066 102 I HN 0.037 8.259 8.210 0.019 0.000 0.503 103 D N 1.384 121.811 120.400 0.045 0.000 2.322 103 D HA -0.372 4.327 4.640 0.097 0.000 0.210 103 D C 1.188 177.541 176.300 0.090 0.000 0.983 103 D CA 2.751 56.798 54.000 0.078 0.000 0.902 103 D CB -0.434 40.414 40.800 0.080 0.000 0.905 103 D HN 0.185 8.494 8.370 0.044 0.087 0.483 104 K N -0.483 119.954 120.400 0.063 0.000 2.148 104 K HA -0.475 3.930 4.320 0.141 0.000 0.213 104 K C 1.819 178.539 176.600 0.200 0.000 1.050 104 K CA 3.166 59.517 56.287 0.108 0.000 0.932 104 K CB -0.272 32.230 32.500 0.003 0.000 0.717 104 K HN -0.233 7.887 8.250 0.030 0.148 0.462 105 L N -2.185 119.115 121.223 0.129 0.000 1.994 105 L HA -0.311 4.263 4.340 0.389 0.000 0.208 105 L C 1.603 178.584 176.870 0.186 0.000 1.071 105 L CA 3.559 58.527 54.840 0.214 0.000 0.745 105 L CB -0.811 41.336 42.059 0.146 0.000 0.892 105 L HN -0.351 7.885 8.230 0.035 0.014 0.431 106 E N -1.379 118.940 120.200 0.199 0.000 2.077 106 E HA -0.409 4.143 4.350 0.338 0.000 0.193 106 E C 2.191 178.912 176.600 0.203 0.000 0.989 106 E CA 3.066 59.633 56.400 0.279 0.000 0.800 106 E CB -0.309 29.581 29.700 0.316 0.000 0.746 106 E HN -0.509 7.960 8.360 0.181 0.000 0.452 107 A N -0.353 122.566 122.820 0.164 0.000 1.877 107 A HA -0.385 4.012 4.320 0.127 0.000 0.216 107 A C 2.155 179.798 177.584 0.099 0.000 1.186 107 A CA 3.607 55.721 52.037 0.129 0.000 0.620 107 A CB -0.733 18.338 19.000 0.118 0.000 0.822 107 A HN 0.465 8.712 8.150 0.162 0.000 0.443 108 E N -1.615 118.651 120.200 0.110 0.000 2.106 108 E HA -0.270 4.102 4.350 0.037 0.000 0.192 108 E C 2.660 179.250 176.600 -0.016 0.000 0.984 108 E CA 2.608 59.039 56.400 0.051 0.000 0.806 108 E CB -0.346 29.386 29.700 0.054 0.000 0.750 108 E HN -0.129 8.333 8.360 0.170 0.000 0.458 109 L N -0.487 120.698 121.223 -0.063 0.000 2.017 109 L HA -0.465 3.760 4.340 -0.191 0.000 0.208 109 L C 2.164 178.967 176.870 -0.112 0.000 1.073 109 L CA 3.575 58.292 54.840 -0.206 0.000 0.745 109 L CB -0.353 41.348 42.059 -0.597 0.000 0.894 109 L HN -0.463 7.752 8.230 -0.025 0.000 0.432 110 K N -1.546 118.864 120.400 0.017 0.000 2.097 110 K HA -0.329 4.277 4.320 0.098 -0.228 0.205 110 K C 2.502 179.118 176.600 0.027 0.000 1.050 110 K CA 2.954 59.289 56.287 0.080 0.000 0.938 110 K CB -0.168 32.420 32.500 0.147 0.000 0.718 110 K HN -0.023 8.258 8.250 0.052 0.000 0.442 111 N N -1.286 117.424 118.700 0.017 0.000 2.120 111 N HA -0.250 4.495 4.740 0.009 0.000 0.188 111 N C 2.092 177.588 175.510 -0.023 0.000 1.024 111 N CA 2.628 55.679 53.050 0.003 0.000 0.852 111 N CB 0.005 38.498 38.487 0.009 0.000 1.003 111 N HN 0.008 8.298 8.380 0.029 0.107 0.424 112 S N -2.161 113.511 115.700 -0.047 0.000 2.428 112 S HA -0.175 4.263 4.470 -0.054 0.000 0.230 112 S C 0.064 174.614 174.600 -0.084 0.000 1.014 112 S CA 3.297 61.456 58.200 -0.069 0.000 0.957 112 S CB 1.016 64.162 63.200 -0.090 0.000 0.784 112 S HN -0.126 8.076 8.310 -0.050 0.078 0.499 113 G N -2.822 105.927 108.800 -0.085 0.000 3.254 113 G HA2 -0.207 3.728 3.960 -0.042 0.000 0.219 113 G HA3 -0.207 3.773 3.960 -0.085 -0.070 0.219 113 G C -1.542 173.316 174.900 -0.071 0.000 0.964 113 G CA -0.239 44.818 45.100 -0.072 0.000 0.823 113 G HN -0.267 7.893 8.290 -0.075 0.085 0.579 114 A N 4.131 126.889 122.820 -0.103 0.000 2.484 114 A HA 0.143 4.720 4.320 -0.093 -0.312 0.268 114 A C -0.379 177.288 177.584 0.139 0.000 1.114 114 A CA -0.444 51.566 52.037 -0.044 0.000 0.780 114 A CB 0.167 19.091 19.000 -0.127 0.000 1.061 114 A HN -0.505 7.556 8.150 -0.148 0.000 0.505 115 K N 4.459 124.919 120.400 0.099 0.000 2.448 115 K HA -0.210 4.178 4.320 0.114 0.000 0.278 115 K C -0.813 175.890 176.600 0.172 0.000 1.009 115 K CA 0.159 56.513 56.287 0.112 0.000 0.995 115 K CB 0.562 33.086 32.500 0.039 0.000 0.917 115 K HN -0.323 7.949 8.250 0.037 0.000 0.481 116 Q N 5.190 125.046 119.800 0.093 0.000 2.288 116 Q HA 0.299 4.523 4.340 -0.532 -0.203 0.258 116 Q C -0.047 175.914 176.000 -0.066 0.000 0.957 116 Q CA 0.259 55.939 55.803 -0.205 0.000 0.919 116 Q CB 0.904 29.493 28.738 -0.248 0.000 1.185 116 Q HN 0.280 8.615 8.270 0.108 0.000 0.408 117 T N 7.808 122.354 114.554 -0.014 0.000 2.895 117 T HA 0.232 4.600 4.350 0.030 0.000 0.283 117 T C 0.243 175.042 174.700 0.165 0.000 1.014 117 T CA 0.217 62.366 62.100 0.082 0.000 1.037 117 T CB 1.291 70.212 68.868 0.088 0.000 1.006 117 T HN 0.075 8.292 8.240 -0.040 0.000 0.468 118 G N 5.133 114.006 108.800 0.122 0.000 2.583 118 G HA2 -0.329 3.642 3.960 0.018 0.000 0.292 118 G HA3 -0.329 3.747 3.960 0.193 0.000 0.292 118 G C -1.813 173.123 174.900 0.060 0.000 1.203 118 G CA 0.662 45.820 45.100 0.097 0.000 0.987 118 G HN 0.230 8.554 8.290 0.056 0.000 0.554 119 E N 1.366 121.640 120.200 0.124 0.000 2.429 119 E HA 0.105 4.507 4.350 0.087 0.000 0.276 119 E C -0.932 175.861 176.600 0.322 0.000 0.953 119 E CA -2.249 54.259 56.400 0.181 0.000 0.787 119 E CB 2.343 32.152 29.700 0.181 0.000 1.307 119 E HN -0.235 8.235 8.360 0.182 0.000 0.458 120 T N 2.861 117.522 114.554 0.178 0.000 2.800 120 T HA -0.336 4.176 4.350 -0.008 -0.166 0.283 120 T C 0.651 175.326 174.700 -0.041 0.000 0.999 120 T CA 2.765 64.902 62.100 0.061 0.000 1.176 120 T CB -0.099 68.793 68.868 0.040 0.000 0.973 120 T HN 0.356 8.671 8.240 0.125 0.000 0.519 121 L N 7.631 128.740 121.223 -0.192 0.000 2.439 121 L HA 0.103 3.723 4.340 -1.200 0.000 0.269 121 L C -1.768 174.809 176.870 -0.488 0.000 1.179 121 L CA 0.636 55.160 54.840 -0.527 0.000 0.828 121 L CB 1.398 43.282 42.059 -0.291 0.000 1.106 121 L HN 0.453 8.606 8.230 -0.128 0.000 0.467 122 K N 4.016 124.027 120.400 -0.648 0.000 2.270 122 K HA 0.214 4.380 4.320 -0.257 0.000 0.255 122 K C -1.908 174.536 176.600 -0.260 0.000 0.936 122 K CA -1.076 54.975 56.287 -0.393 0.000 0.809 122 K CB 2.406 34.639 32.500 -0.446 0.000 1.131 122 K HN 0.190 7.883 8.250 -0.927 0.000 0.427 123 I N -1.992 118.492 120.570 -0.143 0.000 2.608 123 I HA 0.260 4.384 4.170 -0.076 0.000 0.295 123 I C -1.674 174.412 176.117 -0.051 0.000 1.049 123 I CA -2.693 58.560 61.300 -0.078 0.000 1.063 123 I CB 2.824 40.799 38.000 -0.042 0.000 1.248 123 I HN 0.049 8.188 8.210 -0.120 0.000 0.424 124 N N 2.678 121.358 118.700 -0.034 0.000 2.859 124 N HA 0.110 4.838 4.740 -0.020 0.000 0.250 124 N C -2.137 173.362 175.510 -0.019 0.000 1.341 124 N CA -0.388 52.648 53.050 -0.022 0.000 0.881 124 N CB 2.984 41.461 38.487 -0.016 0.000 1.516 124 N HN -0.114 8.248 8.380 -0.030 0.000 0.503 125 I N -2.011 118.551 120.570 -0.013 0.000 3.524 125 I HA 0.476 4.631 4.170 -0.026 0.000 0.312 125 I C -0.281 175.830 176.117 -0.011 0.000 1.203 125 I CA -0.894 60.396 61.300 -0.015 0.000 0.974 125 I CB 0.738 38.742 38.000 0.007 0.000 1.352 125 I HN 0.333 8.537 8.210 -0.010 0.000 0.475 126 L N -0.449 120.763 121.223 -0.018 0.000 2.490 126 L HA -0.364 3.966 4.340 -0.017 0.000 0.232 126 L C -0.666 176.201 176.870 -0.005 0.000 1.147 126 L CA 2.253 57.080 54.840 -0.022 0.000 0.825 126 L CB -0.317 41.710 42.059 -0.054 0.000 0.992 126 L HN 0.060 8.280 8.230 -0.016 0.000 0.425 127 D N -2.560 117.842 120.400 0.003 0.000 2.362 127 D HA 0.170 4.859 4.640 0.081 0.000 0.247 127 D C -0.771 175.584 176.300 0.091 0.000 1.050 127 D CA -1.146 52.890 54.000 0.061 0.000 0.839 127 D CB 0.880 41.705 40.800 0.042 0.000 1.283 127 D HN -0.243 8.115 8.370 -0.020 0.000 0.477 128 H N 1.742 120.784 119.070 -0.047 0.000 2.998 128 H HA -0.020 4.740 4.556 -0.044 -0.230 0.353 128 H C -1.427 173.864 175.328 -0.061 0.000 1.099 128 H CA 0.304 56.323 56.048 -0.048 0.000 1.393 128 H CB 0.453 30.189 29.762 -0.043 0.000 1.343 128 H HN 0.261 8.762 8.280 0.368 0.000 0.609 129 D N 2.630 122.898 120.400 -0.220 0.000 2.756 129 D HA 0.057 4.479 4.640 -0.363 0.000 0.148 129 D C -0.669 175.475 176.300 -0.261 0.000 1.444 129 D CA 0.524 54.365 54.000 -0.265 0.000 1.556 129 D CB 1.712 42.422 40.800 -0.150 0.000 1.646 129 D HN 0.016 8.330 8.370 -0.093 0.000 0.205 130 I N -1.901 118.565 120.570 -0.174 0.000 3.814 130 I HA 0.353 4.328 4.170 -0.325 0.000 0.264 130 I C -1.111 174.977 176.117 -0.050 0.000 1.145 130 I CA 0.464 61.644 61.300 -0.201 0.000 1.375 130 I CB -1.246 36.633 38.000 -0.201 0.000 1.638 130 I HN 0.236 8.374 8.210 -0.121 0.000 0.432 131 P HA 0.067 4.555 4.420 0.114 0.000 0.245 131 P C 0.634 177.948 177.300 0.024 0.000 1.206 131 P CA 0.785 63.909 63.100 0.039 0.000 0.781 131 P CB 0.218 31.910 31.700 -0.013 0.000 0.994 132 E N -3.642 116.563 120.200 0.009 0.000 4.979 132 E HA -0.431 3.947 4.350 0.047 0.000 0.189 132 E C -2.116 174.497 176.600 0.023 0.000 1.006 132 E CA 2.167 58.587 56.400 0.034 0.000 2.188 132 E CB -0.951 28.785 29.700 0.060 0.000 1.757 132 E HN 0.447 8.739 8.360 -0.017 0.057 0.479 133 D N -1.312 119.084 120.400 -0.006 0.000 2.896 133 D HA 0.359 5.000 4.640 0.002 0.000 0.241 133 D C -2.727 173.540 176.300 -0.055 0.000 1.188 133 D CA -3.130 50.861 54.000 -0.014 0.000 0.879 133 D CB 2.115 42.916 40.800 0.002 0.000 1.553 133 D HN -0.487 7.768 8.370 -0.017 0.105 0.515 134 P HA -0.071 4.309 4.420 -0.067 0.000 0.272 134 P C -1.381 175.883 177.300 -0.060 0.000 1.230 134 P CA -0.341 62.732 63.100 -0.044 0.000 0.788 134 P CB 0.748 32.447 31.700 -0.003 0.000 0.949 135 A N -0.785 121.991 122.820 -0.073 0.000 3.234 135 A HA 0.314 4.675 4.320 0.069 0.000 0.247 135 A C 0.177 177.817 177.584 0.094 0.000 0.938 135 A CA -0.216 51.799 52.037 -0.037 0.000 1.039 135 A CB 0.569 19.311 19.000 -0.429 0.000 1.197 135 A HN -0.013 8.094 8.150 -0.072 0.000 0.498 136 E N 0.512 120.775 120.200 0.105 0.000 2.267 136 E HA -0.389 4.032 4.350 0.120 0.000 0.197 136 E C 1.157 177.861 176.600 0.174 0.000 0.998 136 E CA 2.694 59.172 56.400 0.129 0.000 0.830 136 E CB -0.688 29.080 29.700 0.113 0.000 0.751 136 E HN 0.701 9.113 8.360 0.086 0.000 0.491 137 E N -0.147 120.180 120.200 0.211 0.000 2.106 137 E HA -0.254 4.195 4.350 0.163 0.000 0.192 137 E C 1.920 178.699 176.600 0.298 0.000 0.984 137 E CA 2.541 59.076 56.400 0.225 0.000 0.806 137 E CB -0.646 29.185 29.700 0.219 0.000 0.750 137 E HN 0.509 8.965 8.360 0.202 0.025 0.458 138 W N -0.242 121.084 121.300 0.043 0.000 2.338 138 W HA -0.305 4.393 4.660 0.063 0.000 0.304 138 W C 2.119 178.689 176.519 0.085 0.000 1.212 138 W CA 2.355 59.728 57.345 0.046 0.000 1.264 138 W CB 0.341 29.797 29.460 -0.008 0.000 1.142 138 W HN -0.446 7.964 8.180 0.583 0.119 0.512 139 L N -1.102 120.307 121.223 0.309 0.000 2.017 139 L HA -0.388 4.087 4.340 0.224 0.000 0.208 139 L C 2.176 179.219 176.870 0.287 0.000 1.073 139 L CA 3.624 58.608 54.840 0.241 0.000 0.745 139 L CB -0.718 41.430 42.059 0.148 0.000 0.894 139 L HN -0.439 7.888 8.230 0.290 0.077 0.432 140 G N -2.856 106.074 108.800 0.216 0.000 2.418 140 G HA2 -0.418 3.643 3.960 0.169 0.000 0.217 140 G HA3 -0.418 3.623 3.960 0.135 0.000 0.217 140 G C 1.233 176.232 174.900 0.166 0.000 1.158 140 G CA 2.321 47.525 45.100 0.172 0.000 0.771 140 G HN 0.146 8.556 8.290 0.199 0.000 0.545 141 S N 3.522 119.314 115.700 0.154 0.000 2.343 141 S HA -0.376 4.128 4.470 0.056 0.000 0.219 141 S C 1.591 176.289 174.600 0.165 0.000 1.033 141 S CA 3.337 61.595 58.200 0.098 0.000 1.014 141 S CB -0.006 63.193 63.200 -0.001 0.000 0.915 141 S HN -0.095 8.312 8.310 0.162 0.000 0.435 142 W N 2.053 123.365 121.300 0.020 0.000 2.338 142 W HA -0.368 4.284 4.660 -0.012 0.000 0.304 142 W C 1.729 178.276 176.519 0.046 0.000 1.212 142 W CA 4.165 61.525 57.345 0.024 0.000 1.264 142 W CB 0.244 29.742 29.460 0.063 0.000 1.142 142 W HN 0.428 8.739 8.180 0.398 0.108 0.512 143 V N -0.910 119.229 119.914 0.374 0.000 2.237 143 V HA -0.676 3.523 4.120 0.131 0.000 0.245 143 V C 1.796 177.947 176.094 0.096 0.000 1.046 143 V CA 4.565 67.012 62.300 0.245 0.000 1.007 143 V CB -0.546 31.504 31.823 0.379 0.000 0.638 143 V HN 0.216 8.702 8.190 0.492 0.000 0.445 144 N N -0.506 118.248 118.700 0.090 0.000 2.381 144 N HA -0.242 4.525 4.740 0.046 0.000 0.182 144 N C 1.801 177.306 175.510 -0.009 0.000 1.025 144 N CA 2.676 55.750 53.050 0.040 0.000 0.888 144 N CB -0.140 38.370 38.487 0.038 0.000 0.965 144 N HN -0.393 8.063 8.380 0.125 0.000 0.438 145 L N -1.010 120.190 121.223 -0.038 0.000 2.027 145 L HA -0.165 4.136 4.340 -0.065 0.000 0.206 145 L C 1.901 178.684 176.870 -0.145 0.000 1.074 145 L CA 3.049 57.836 54.840 -0.088 0.000 0.745 145 L CB -0.081 41.918 42.059 -0.100 0.000 0.898 145 L HN -0.028 8.179 8.230 -0.009 0.018 0.433 146 L N -4.606 116.475 121.223 -0.236 0.000 2.313 146 L HA -0.025 4.151 4.340 -0.274 0.000 0.214 146 L C 0.641 177.428 176.870 -0.138 0.000 1.119 146 L CA 1.747 56.411 54.840 -0.292 0.000 0.809 146 L CB 0.262 41.967 42.059 -0.590 0.000 0.933 146 L HN -0.441 7.552 8.230 -0.260 0.081 0.449 147 K N 0.000 120.373 120.400 -0.044 0.000 2.780 147 K HA 0.000 4.339 4.320 0.032 0.000 0.191 147 K CA 0.000 56.294 56.287 0.012 0.000 0.838 147 K CB 0.000 32.531 32.500 0.052 0.000 1.064 147 K HN 0.000 8.200 8.250 -0.041 0.025 0.543