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 1dwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ 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 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 L N 1.866 123.048 121.223 -0.068 0.000 2.342 2 L HA 0.758 5.102 4.340 0.007 0.000 0.271 2 L C 1.130 177.915 176.870 -0.140 0.000 1.008 2 L CA -0.694 53.952 54.840 -0.323 0.000 0.818 2 L CB 2.013 43.419 42.059 -1.088 0.000 1.296 2 L HN 0.684 8.914 8.230 0.000 0.000 0.427 3 S N -0.192 115.429 115.700 -0.133 0.000 2.608 3 S HA 0.120 4.594 4.470 0.007 0.000 0.261 3 S C 0.624 175.273 174.600 0.081 0.000 1.314 3 S CA -0.473 57.725 58.200 -0.004 0.000 0.992 3 S CB 0.586 63.773 63.200 -0.022 0.000 0.935 3 S HN 0.632 8.942 8.310 0.000 0.000 0.564 4 D N 1.876 122.365 120.400 0.148 0.000 2.123 4 D HA -0.057 4.587 4.640 0.007 0.000 0.196 4 D C 2.113 178.496 176.300 0.139 0.000 0.992 4 D CA 1.745 55.862 54.000 0.195 0.000 0.833 4 D CB -1.060 39.815 40.800 0.125 0.000 0.954 4 D HN 0.795 9.165 8.370 0.000 0.000 0.455 5 G N 0.818 109.658 108.800 0.067 0.000 2.422 5 G HA2 -0.267 3.698 3.960 0.007 0.000 0.218 5 G HA3 -0.267 3.698 3.960 0.007 0.000 0.218 5 G C 1.563 176.475 174.900 0.019 0.000 1.146 5 G CA 0.573 45.697 45.100 0.041 0.000 0.769 5 G HN 0.300 8.590 8.290 0.000 0.000 0.547 6 E N -0.572 119.603 120.200 -0.043 0.000 2.106 6 E HA -0.106 4.248 4.350 0.007 0.000 0.192 6 E C 2.164 178.684 176.600 -0.134 0.000 0.984 6 E CA 0.624 56.941 56.400 -0.138 0.000 0.806 6 E CB -0.179 29.362 29.700 -0.264 0.000 0.750 6 E HN 0.717 9.077 8.360 0.000 0.000 0.458 7 W N 1.374 122.684 121.300 0.016 0.000 2.388 7 W HA -0.162 4.506 4.660 0.013 0.000 0.294 7 W C 2.571 179.099 176.519 0.016 0.000 1.212 7 W CA 0.838 58.191 57.345 0.013 0.000 1.271 7 W CB 0.050 29.517 29.460 0.011 0.000 1.126 7 W HN 0.154 8.334 8.180 0.000 0.000 0.535 8 Q N 0.058 119.994 119.800 0.228 0.000 2.084 8 Q HA -0.254 4.090 4.340 0.007 0.000 0.202 8 Q C 2.277 178.345 176.000 0.114 0.000 0.978 8 Q CA 1.308 57.199 55.803 0.146 0.000 0.844 8 Q CB -0.206 28.591 28.738 0.100 0.000 0.898 8 Q HN 0.221 8.491 8.270 0.000 0.000 0.426 9 Q N -0.250 119.600 119.800 0.084 0.000 2.050 9 Q HA -0.133 4.211 4.340 0.007 0.000 0.202 9 Q C 2.275 178.337 176.000 0.104 0.000 0.980 9 Q CA 1.457 57.303 55.803 0.071 0.000 0.840 9 Q CB -0.319 28.439 28.738 0.032 0.000 0.898 9 Q HN 0.316 8.586 8.270 0.000 0.000 0.424 10 V N 1.469 121.449 119.914 0.110 0.000 2.252 10 V HA -0.274 3.851 4.120 0.007 0.000 0.249 10 V C 2.419 178.632 176.094 0.199 0.000 1.056 10 V CA 1.641 64.032 62.300 0.151 0.000 1.022 10 V CB -0.607 31.311 31.823 0.158 0.000 0.641 10 V HN 0.313 8.503 8.190 0.000 0.000 0.445 11 L N 0.132 121.474 121.223 0.199 0.000 2.376 11 L HA -0.117 4.228 4.340 0.007 0.000 0.219 11 L C 2.389 179.356 176.870 0.162 0.000 1.133 11 L CA 1.222 56.172 54.840 0.184 0.000 0.816 11 L CB -0.695 41.446 42.059 0.138 0.000 0.933 11 L HN 0.500 8.730 8.230 0.000 0.000 0.449 12 N N 0.375 119.148 118.700 0.123 0.000 2.135 12 N HA -0.136 4.608 4.740 0.007 0.000 0.186 12 N C 1.862 177.401 175.510 0.049 0.000 1.027 12 N CA 1.174 54.269 53.050 0.075 0.000 0.849 12 N CB 0.231 38.755 38.487 0.061 0.000 1.002 12 N HN 0.059 8.439 8.380 0.000 0.000 0.425 13 V N 0.872 120.830 119.914 0.074 0.000 2.324 13 V HA -0.226 3.898 4.120 0.007 0.000 0.250 13 V C 2.090 178.158 176.094 -0.045 0.000 1.060 13 V CA 1.522 63.825 62.300 0.005 0.000 1.042 13 V CB -0.744 31.133 31.823 0.090 0.000 0.650 13 V HN 0.542 8.732 8.190 0.000 0.000 0.450 14 W N 0.936 122.168 121.300 -0.113 0.000 2.392 14 W HA -0.109 4.554 4.660 0.006 0.000 0.279 14 W C 2.145 178.571 176.519 -0.156 0.000 1.225 14 W CA 1.206 58.469 57.345 -0.136 0.000 1.233 14 W CB -0.306 29.110 29.460 -0.073 0.000 1.122 14 W HN 0.401 8.581 8.180 0.000 0.000 0.561 15 G N 1.033 109.800 108.800 -0.055 0.000 2.450 15 G HA2 -0.317 3.647 3.960 0.007 0.000 0.220 15 G HA3 -0.317 3.647 3.960 0.007 0.000 0.220 15 G C 1.547 176.290 174.900 -0.262 0.000 1.130 15 G CA 1.041 46.066 45.100 -0.125 0.000 0.760 15 G HN 0.268 8.558 8.290 0.000 0.000 0.557 16 K N -0.062 120.124 120.400 -0.357 0.000 2.057 16 K HA 0.012 4.337 4.320 0.007 0.000 0.206 16 K C 2.533 178.753 176.600 -0.634 0.000 1.050 16 K CA 1.050 57.068 56.287 -0.449 0.000 0.935 16 K CB -0.321 31.744 32.500 -0.725 0.000 0.715 16 K HN 0.208 8.458 8.250 0.000 0.000 0.439 17 V N 2.195 121.523 119.914 -0.976 0.000 2.343 17 V HA -0.220 3.904 4.120 0.007 0.000 0.247 17 V C 1.933 177.509 176.094 -0.862 0.000 1.051 17 V CA 1.758 63.239 62.300 -1.366 0.000 1.036 17 V CB -0.459 30.329 31.823 -1.726 0.000 0.654 17 V HN 0.326 8.516 8.190 0.000 0.000 0.451 18 E N 0.224 120.012 120.200 -0.685 0.000 2.268 18 E HA -0.118 4.236 4.350 0.007 0.000 0.195 18 E C 2.206 178.682 176.600 -0.205 0.000 0.995 18 E CA 1.015 57.201 56.400 -0.357 0.000 0.836 18 E CB -0.204 29.372 29.700 -0.207 0.000 0.763 18 E HN 0.625 8.985 8.360 0.000 0.000 0.491 19 A N 1.156 123.858 122.820 -0.196 0.000 2.066 19 A HA -0.103 4.222 4.320 0.007 0.000 0.218 19 A C 0.959 178.518 177.584 -0.042 0.000 1.157 19 A CA 0.914 52.898 52.037 -0.087 0.000 0.670 19 A CB 0.359 19.328 19.000 -0.053 0.000 0.804 19 A HN 0.068 8.218 8.150 0.000 0.000 0.453 20 D N -1.585 118.791 120.400 -0.041 0.000 2.823 20 D HA 0.197 4.842 4.640 0.007 0.000 0.255 20 D C 0.368 176.705 176.300 0.061 0.000 1.257 20 D CA -0.484 53.545 54.000 0.048 0.000 0.803 20 D CB -0.166 40.708 40.800 0.124 0.000 1.384 20 D HN 0.009 8.379 8.370 0.000 0.000 0.541 21 I N 1.949 122.487 120.570 -0.053 0.000 2.179 21 I HA -0.090 4.085 4.170 0.007 0.000 0.242 21 I C 2.015 178.122 176.117 -0.017 0.000 1.088 21 I CA 2.016 63.265 61.300 -0.084 0.000 1.357 21 I CB 0.019 37.975 38.000 -0.075 0.000 1.051 21 I HN 0.322 8.532 8.210 0.000 0.000 0.409 22 A N 0.097 122.915 122.820 -0.003 0.000 1.902 22 A HA -0.049 4.276 4.320 0.007 0.000 0.217 22 A C 2.412 179.988 177.584 -0.013 0.000 1.181 22 A CA 1.631 53.666 52.037 -0.003 0.000 0.623 22 A CB -1.712 17.287 19.000 -0.000 0.000 0.818 22 A HN 0.515 8.665 8.150 0.000 0.000 0.443 23 G N -1.169 107.624 108.800 -0.011 0.000 2.404 23 G HA2 -0.211 3.754 3.960 0.007 0.000 0.215 23 G HA3 -0.211 3.754 3.960 0.007 0.000 0.215 23 G C 1.381 176.210 174.900 -0.119 0.000 1.174 23 G CA 1.260 46.317 45.100 -0.072 0.000 0.780 23 G HN 0.671 8.961 8.290 0.000 0.000 0.537 24 H N 0.233 119.233 119.070 -0.117 0.000 2.352 24 H HA 0.006 4.566 4.556 0.007 0.000 0.299 24 H C 2.823 178.082 175.328 -0.114 0.000 1.097 24 H CA 1.464 57.433 56.048 -0.132 0.000 1.311 24 H CB -0.351 29.297 29.762 -0.190 0.000 1.377 24 H HN 0.365 8.645 8.280 0.000 0.000 0.504 25 G N -0.081 108.729 108.800 0.018 0.000 2.421 25 G HA2 -0.321 3.644 3.960 0.007 0.000 0.216 25 G HA3 -0.321 3.644 3.960 0.007 0.000 0.216 25 G C 1.573 176.433 174.900 -0.067 0.000 1.171 25 G CA 0.813 45.901 45.100 -0.019 0.000 0.775 25 G HN 0.450 8.740 8.290 0.000 0.000 0.543 26 Q N 0.171 119.923 119.800 -0.079 0.000 2.050 26 Q HA -0.127 4.218 4.340 0.007 0.000 0.202 26 Q C 2.354 178.267 176.000 -0.146 0.000 0.980 26 Q CA 1.634 57.365 55.803 -0.120 0.000 0.840 26 Q CB -0.203 28.477 28.738 -0.097 0.000 0.898 26 Q HN 0.625 8.895 8.270 0.000 0.000 0.424 27 E N -0.368 119.757 120.200 -0.125 0.000 2.106 27 E HA -0.135 4.219 4.350 0.007 0.000 0.192 27 E C 2.133 178.672 176.600 -0.102 0.000 0.984 27 E CA 1.147 57.476 56.400 -0.118 0.000 0.806 27 E CB 0.144 29.765 29.700 -0.131 0.000 0.750 27 E HN 0.207 8.567 8.360 0.000 0.000 0.458 28 V N 1.590 121.451 119.914 -0.087 0.000 2.295 28 V HA -0.258 3.866 4.120 0.007 0.000 0.246 28 V C 2.308 178.297 176.094 -0.175 0.000 1.049 28 V CA 1.502 63.762 62.300 -0.067 0.000 1.024 28 V CB -0.375 31.438 31.823 -0.016 0.000 0.648 28 V HN 0.265 8.455 8.190 0.000 0.000 0.447 29 L N -0.858 120.194 121.223 -0.285 0.000 2.056 29 L HA -0.161 4.183 4.340 0.007 0.000 0.207 29 L C 2.352 178.760 176.870 -0.769 0.000 1.078 29 L CA 1.551 56.010 54.840 -0.635 0.000 0.749 29 L CB -0.489 41.159 42.059 -0.685 0.000 0.901 29 L HN 0.268 8.498 8.230 0.000 0.000 0.433 30 I N -0.227 120.099 120.570 -0.406 0.000 2.208 30 I HA -0.309 3.866 4.170 0.007 0.000 0.245 30 I C 2.820 178.833 176.117 -0.173 0.000 1.097 30 I CA 1.085 62.245 61.300 -0.233 0.000 1.363 30 I CB -0.208 37.708 38.000 -0.139 0.000 1.051 30 I HN 0.229 8.439 8.210 0.000 0.000 0.413 31 R N 1.247 121.652 120.500 -0.159 0.000 2.081 31 R HA -0.191 4.153 4.340 0.007 0.000 0.235 31 R C 2.119 178.352 176.300 -0.113 0.000 1.131 31 R CA 1.551 57.577 56.100 -0.124 0.000 0.960 31 R CB -0.711 29.546 30.300 -0.071 0.000 0.856 31 R HN 0.269 8.539 8.270 0.000 0.000 0.436 32 L N -0.352 120.785 121.223 -0.143 0.000 1.994 32 L HA -0.045 4.299 4.340 0.007 0.000 0.208 32 L C 1.774 178.695 176.870 0.085 0.000 1.071 32 L CA 1.775 56.600 54.840 -0.026 0.000 0.745 32 L CB -0.643 41.338 42.059 -0.130 0.000 0.892 32 L HN 0.130 8.360 8.230 0.000 0.000 0.431 33 F N 0.071 120.000 119.950 -0.035 0.000 2.134 33 F HA -0.149 4.382 4.527 0.007 0.000 0.299 33 F C 2.776 178.517 175.800 -0.098 0.000 1.097 33 F CA 1.495 59.457 58.000 -0.063 0.000 1.264 33 F CB -2.066 36.865 39.000 -0.115 0.000 1.001 33 F HN 0.331 8.631 8.300 0.000 0.000 0.479 34 T N -2.408 112.181 114.554 0.059 0.000 2.812 34 T HA -0.009 4.346 4.350 0.007 0.000 0.264 34 T C 2.375 176.984 174.700 -0.151 0.000 1.042 34 T CA 1.220 63.293 62.100 -0.045 0.000 1.140 34 T CB -1.170 67.657 68.868 -0.067 0.000 0.870 34 T HN 0.249 8.489 8.240 0.000 0.000 0.445 35 G N 0.846 109.494 108.800 -0.253 0.000 2.403 35 G HA2 -0.045 3.919 3.960 0.007 0.000 0.216 35 G HA3 -0.045 3.919 3.960 0.007 0.000 0.216 35 G C 0.712 175.092 174.900 -0.866 0.000 1.154 35 G CA 0.247 45.006 45.100 -0.568 0.000 0.784 35 G HN 0.715 9.005 8.290 0.000 0.000 0.538 36 H N -0.156 118.799 119.070 -0.192 0.000 2.448 36 H HA 0.221 4.780 4.556 0.006 0.000 0.237 36 H C -1.994 173.295 175.328 -0.066 0.000 1.391 36 H CA -1.511 54.408 56.048 -0.215 0.000 1.477 36 H CB 1.794 31.289 29.762 -0.445 0.000 1.520 36 H HN 0.104 8.384 8.280 0.000 0.000 0.502 37 P HA -0.252 4.168 4.420 0.000 0.000 0.217 37 P C 1.850 179.173 177.300 0.038 0.000 1.148 37 P CA 1.391 64.504 63.100 0.022 0.000 0.834 37 P CB 0.404 32.100 31.700 -0.006 0.000 0.783 38 E N -0.143 120.094 120.200 0.063 0.000 2.209 38 E HA -0.200 4.154 4.350 0.007 0.000 0.196 38 E C 1.525 178.166 176.600 0.069 0.000 0.993 38 E CA 2.187 58.642 56.400 0.092 0.000 0.819 38 E CB -1.750 28.053 29.700 0.173 0.000 0.745 38 E HN 0.337 8.697 8.360 0.000 0.000 0.477 39 T N -0.142 114.405 114.554 -0.012 0.000 2.833 39 T HA -0.140 4.214 4.350 0.007 0.000 0.269 39 T C 2.037 176.910 174.700 0.289 0.000 1.054 39 T CA 1.100 63.233 62.100 0.055 0.000 1.135 39 T CB -0.488 68.462 68.868 0.136 0.000 0.869 39 T HN 0.123 8.363 8.240 0.000 0.000 0.466 40 L N 1.448 122.705 121.223 0.056 0.000 2.079 40 L HA -0.032 4.313 4.340 0.007 0.000 0.210 40 L C 2.435 179.311 176.870 0.010 0.000 1.081 40 L CA 1.757 56.424 54.840 -0.288 0.000 0.752 40 L CB -0.695 41.100 42.059 -0.441 0.000 0.896 40 L HN 0.145 8.375 8.230 0.000 0.000 0.433 41 E N -0.299 119.938 120.200 0.061 0.000 2.333 41 E HA -0.161 4.193 4.350 0.007 0.000 0.198 41 E C 1.864 178.528 176.600 0.106 0.000 1.007 41 E CA 0.481 56.929 56.400 0.079 0.000 0.845 41 E CB -0.161 29.588 29.700 0.083 0.000 0.766 41 E HN 0.439 8.799 8.360 0.000 0.000 0.507 42 K N -0.141 120.351 120.400 0.152 0.000 2.366 42 K HA 0.023 4.347 4.320 0.007 0.000 0.198 42 K C 0.192 176.698 176.600 -0.157 0.000 1.044 42 K CA 0.196 56.498 56.287 0.025 0.000 0.973 42 K CB -0.071 32.450 32.500 0.036 0.000 0.767 42 K HN 0.072 8.322 8.250 0.000 0.000 0.475 43 F N 1.412 121.354 119.950 -0.014 0.000 2.293 43 F HA 0.159 4.689 4.527 0.006 0.000 0.370 43 F C 1.019 176.740 175.800 -0.132 0.000 1.090 43 F CA -0.803 57.138 58.000 -0.097 0.000 1.133 43 F CB 1.160 40.140 39.000 -0.034 0.000 1.360 43 F HN -0.169 8.131 8.300 0.000 0.000 0.489 44 D N 1.530 121.927 120.400 -0.005 0.000 2.221 44 D HA -0.184 4.461 4.640 0.007 0.000 0.204 44 D C 2.032 178.306 176.300 -0.042 0.000 0.982 44 D CA 1.290 55.279 54.000 -0.018 0.000 0.857 44 D CB 0.136 40.914 40.800 -0.037 0.000 0.934 44 D HN 0.558 8.928 8.370 0.000 0.000 0.475 45 K N -0.660 119.643 120.400 -0.161 0.000 2.444 45 K HA 0.010 4.335 4.320 0.007 0.000 0.193 45 K C 0.519 176.983 176.600 -0.227 0.000 1.024 45 K CA 0.467 56.600 56.287 -0.257 0.000 1.077 45 K CB 0.069 32.315 32.500 -0.424 0.000 0.833 45 K HN 0.012 8.262 8.250 0.000 0.000 0.517 46 F N 1.850 121.844 119.950 0.073 0.000 2.746 46 F HA 0.269 4.801 4.527 0.007 0.000 0.320 46 F C 1.261 176.900 175.800 -0.268 0.000 1.097 46 F CA -0.968 56.947 58.000 -0.142 0.000 1.195 46 F CB 0.543 39.339 39.000 -0.340 0.000 1.056 46 F HN -0.059 8.241 8.300 0.000 0.000 0.562 47 K N 0.467 120.885 120.400 0.030 0.000 2.160 47 K HA -0.262 4.063 4.320 0.007 0.000 0.206 47 K C 1.431 178.011 176.600 -0.033 0.000 1.047 47 K CA 2.380 58.656 56.287 -0.018 0.000 0.930 47 K CB -1.178 31.346 32.500 0.040 0.000 0.720 47 K HN 0.518 8.768 8.250 0.000 0.000 0.450 48 H N 0.500 119.579 119.070 0.015 0.000 2.545 48 H HA 0.145 4.706 4.556 0.008 0.000 0.282 48 H C 0.505 175.842 175.328 0.014 0.000 1.020 48 H CA 0.045 56.102 56.048 0.015 0.000 1.243 48 H CB -0.335 29.442 29.762 0.025 0.000 1.377 48 H HN 0.017 8.297 8.280 0.000 0.000 0.581 49 L N 2.086 122.961 121.223 -0.580 0.000 2.454 49 L HA 0.090 4.435 4.340 0.007 0.000 0.284 49 L C 0.706 177.467 176.870 -0.182 0.000 1.139 49 L CA -0.191 54.405 54.840 -0.407 0.000 0.911 49 L CB 0.593 42.406 42.059 -0.411 0.000 1.262 49 L HN 0.289 8.519 8.230 0.000 0.000 0.453 50 K N 1.095 121.440 120.400 -0.093 0.000 2.400 50 K HA 0.093 4.417 4.320 0.007 0.000 0.194 50 K C 0.742 177.314 176.600 -0.046 0.000 1.033 50 K CA 0.317 56.572 56.287 -0.053 0.000 1.021 50 K CB 0.381 32.870 32.500 -0.018 0.000 0.808 50 K HN 0.669 8.919 8.250 0.000 0.000 0.505 51 T N -3.457 111.068 114.554 -0.048 0.000 2.896 51 T HA 0.238 4.593 4.350 0.007 0.000 0.297 51 T C 0.838 175.513 174.700 -0.042 0.000 1.108 51 T CA -0.842 61.236 62.100 -0.038 0.000 1.004 51 T CB 2.492 71.346 68.868 -0.024 0.000 1.159 51 T HN 0.022 8.262 8.240 0.000 0.000 0.499 52 E N 0.660 120.838 120.200 -0.036 0.000 2.204 52 E HA -0.110 4.245 4.350 0.007 0.000 0.195 52 E C 2.061 178.639 176.600 -0.036 0.000 0.990 52 E CA 1.246 57.624 56.400 -0.037 0.000 0.821 52 E CB -0.409 29.269 29.700 -0.037 0.000 0.750 52 E HN 0.760 9.120 8.360 0.000 0.000 0.477 53 A N 1.103 123.905 122.820 -0.029 0.000 1.873 53 A HA -0.207 4.117 4.320 0.007 0.000 0.215 53 A C 1.916 179.489 177.584 -0.019 0.000 1.186 53 A CA 1.591 53.614 52.037 -0.022 0.000 0.616 53 A CB -0.475 18.516 19.000 -0.015 0.000 0.823 53 A HN 0.307 8.457 8.150 0.000 0.000 0.442 54 E N -0.582 119.607 120.200 -0.018 0.000 2.118 54 E HA -0.193 4.162 4.350 0.007 0.000 0.195 54 E C 2.091 178.674 176.600 -0.028 0.000 0.992 54 E CA 1.511 57.907 56.400 -0.007 0.000 0.804 54 E CB -0.279 29.418 29.700 -0.006 0.000 0.741 54 E HN 0.651 9.011 8.360 0.000 0.000 0.458 55 M N 0.338 119.904 119.600 -0.056 0.000 2.067 55 M HA -0.185 4.299 4.480 0.007 0.000 0.260 55 M C 2.352 178.608 176.300 -0.074 0.000 1.069 55 M CA 1.349 56.601 55.300 -0.080 0.000 1.117 55 M CB -0.169 32.393 32.600 -0.062 0.000 1.334 55 M HN -0.137 8.153 8.290 0.000 0.000 0.407 56 K N 0.693 121.059 120.400 -0.057 0.000 2.209 56 K HA -0.059 4.265 4.320 0.007 0.000 0.204 56 K C 1.529 178.107 176.600 -0.036 0.000 1.048 56 K CA 1.544 57.800 56.287 -0.053 0.000 0.940 56 K CB -0.252 32.220 32.500 -0.047 0.000 0.729 56 K HN 0.322 8.572 8.250 0.000 0.000 0.451 57 A N -0.465 122.344 122.820 -0.019 0.000 2.251 57 A HA 0.106 4.430 4.320 0.007 0.000 0.209 57 A C 0.739 178.335 177.584 0.021 0.000 1.187 57 A CA 0.269 52.306 52.037 0.001 0.000 0.823 57 A CB -0.136 18.870 19.000 0.010 0.000 0.846 57 A HN 0.204 8.354 8.150 0.000 0.000 0.486 58 S N 0.554 116.263 115.700 0.015 0.000 2.416 58 S HA 0.209 4.684 4.470 0.007 0.000 0.287 58 S C 0.846 175.477 174.600 0.051 0.000 1.139 58 S CA -0.537 57.696 58.200 0.055 0.000 1.058 58 S CB 0.210 63.441 63.200 0.051 0.000 0.967 58 S HN 0.394 8.704 8.310 0.000 0.000 0.495 59 E N 3.793 124.037 120.200 0.074 0.000 2.110 59 E HA -0.144 4.211 4.350 0.007 0.000 0.193 59 E C 1.213 177.882 176.600 0.115 0.000 0.988 59 E CA 1.185 57.629 56.400 0.073 0.000 0.804 59 E CB -0.225 29.514 29.700 0.067 0.000 0.745 59 E HN 0.827 9.187 8.360 0.000 0.000 0.458 60 D N 0.359 120.868 120.400 0.181 0.000 2.219 60 D HA -0.076 4.568 4.640 0.007 0.000 0.205 60 D C 2.029 178.558 176.300 0.381 0.000 0.970 60 D CA 0.299 54.472 54.000 0.288 0.000 0.851 60 D CB 0.021 41.027 40.800 0.342 0.000 0.943 60 D HN 0.074 8.444 8.370 0.000 0.000 0.488 61 L N 0.197 121.519 121.223 0.164 0.000 2.056 61 L HA -0.107 4.237 4.340 0.007 0.000 0.207 61 L C 2.259 179.104 176.870 -0.041 0.000 1.078 61 L CA 1.218 55.923 54.840 -0.226 0.000 0.749 61 L CB -0.250 41.503 42.059 -0.510 0.000 0.901 61 L HN -0.049 8.181 8.230 0.000 0.000 0.433 62 K N 0.199 120.600 120.400 0.001 0.000 2.063 62 K HA -0.289 4.035 4.320 0.007 0.000 0.208 62 K C 2.253 178.891 176.600 0.062 0.000 1.048 62 K CA 1.841 58.135 56.287 0.011 0.000 0.928 62 K CB -0.102 32.404 32.500 0.010 0.000 0.713 62 K HN 0.213 8.463 8.250 0.000 0.000 0.442 63 K N -0.404 120.068 120.400 0.120 0.000 2.026 63 K HA -0.242 4.083 4.320 0.007 0.000 0.208 63 K C 2.131 178.837 176.600 0.178 0.000 1.048 63 K CA 1.944 58.317 56.287 0.143 0.000 0.929 63 K CB -0.230 32.375 32.500 0.175 0.000 0.713 63 K HN 0.271 8.521 8.250 0.000 0.000 0.439 64 H N -0.549 118.640 119.070 0.198 0.000 2.462 64 H HA 0.041 4.601 4.556 0.007 0.000 0.292 64 H C 1.760 177.182 175.328 0.156 0.000 1.049 64 H CA 1.652 57.844 56.048 0.241 0.000 1.334 64 H CB -0.268 29.765 29.762 0.452 0.000 1.404 64 H HN 0.396 8.676 8.280 0.000 0.000 0.544 65 G N -1.186 107.652 108.800 0.064 0.000 2.422 65 G HA2 -0.263 3.702 3.960 0.007 0.000 0.218 65 G HA3 -0.263 3.702 3.960 0.007 0.000 0.218 65 G C 1.730 176.622 174.900 -0.014 0.000 1.146 65 G CA 1.293 46.389 45.100 -0.008 0.000 0.769 65 G HN 0.428 8.718 8.290 0.000 0.000 0.547 66 T N 0.739 115.294 114.554 0.002 0.000 2.821 66 T HA -0.075 4.279 4.350 0.007 0.000 0.267 66 T C 2.540 177.241 174.700 0.002 0.000 1.046 66 T CA 1.073 63.179 62.100 0.009 0.000 1.139 66 T CB -0.188 68.694 68.868 0.024 0.000 0.871 66 T HN 0.065 8.305 8.240 0.000 0.000 0.454 67 V N 1.283 121.173 119.914 -0.040 0.000 2.295 67 V HA -0.150 3.975 4.120 0.007 0.000 0.246 67 V C 2.658 178.717 176.094 -0.059 0.000 1.049 67 V CA 1.339 63.603 62.300 -0.059 0.000 1.024 67 V CB -0.662 31.091 31.823 -0.117 0.000 0.648 67 V HN 0.313 8.503 8.190 0.000 0.000 0.447 68 V N -0.291 119.553 119.914 -0.117 0.000 2.261 68 V HA -0.239 3.885 4.120 0.007 0.000 0.246 68 V C 2.260 178.386 176.094 0.053 0.000 1.047 68 V CA 1.964 64.254 62.300 -0.016 0.000 1.015 68 V CB -0.507 31.324 31.823 0.013 0.000 0.642 68 V HN 0.430 8.620 8.190 0.000 0.000 0.446 69 L N -0.521 120.750 121.223 0.080 0.000 2.156 69 L HA -0.113 4.232 4.340 0.007 0.000 0.208 69 L C 2.588 179.619 176.870 0.269 0.000 1.095 69 L CA 1.522 56.483 54.840 0.202 0.000 0.770 69 L CB -0.937 41.201 42.059 0.131 0.000 0.914 69 L HN 0.381 8.611 8.230 0.000 0.000 0.439 70 T N 0.208 114.850 114.554 0.148 0.000 2.708 70 T HA -0.150 4.204 4.350 0.007 0.000 0.266 70 T C 2.060 176.811 174.700 0.085 0.000 1.037 70 T CA 1.383 63.564 62.100 0.134 0.000 1.146 70 T CB -0.137 68.779 68.868 0.080 0.000 0.865 70 T HN 0.436 8.676 8.240 0.000 0.000 0.435 71 A N 1.384 124.237 122.820 0.056 0.000 1.877 71 A HA -0.033 4.291 4.320 0.007 0.000 0.216 71 A C 2.254 179.811 177.584 -0.044 0.000 1.186 71 A CA 1.442 53.495 52.037 0.026 0.000 0.620 71 A CB -0.900 18.132 19.000 0.053 0.000 0.822 71 A HN 0.413 8.563 8.150 0.000 0.000 0.443 72 L N 0.219 121.390 121.223 -0.086 0.000 2.042 72 L HA -0.047 4.297 4.340 0.007 0.000 0.210 72 L C 2.366 178.951 176.870 -0.474 0.000 1.076 72 L CA 2.415 57.072 54.840 -0.304 0.000 0.749 72 L CB -1.067 40.810 42.059 -0.303 0.000 0.893 72 L HN 0.301 8.531 8.230 0.000 0.000 0.432 73 G N -1.131 107.440 108.800 -0.382 0.000 2.422 73 G HA2 -0.206 3.758 3.960 0.007 0.000 0.218 73 G HA3 -0.206 3.758 3.960 0.007 0.000 0.218 73 G C 1.521 176.193 174.900 -0.379 0.000 1.146 73 G CA 0.582 45.280 45.100 -0.670 0.000 0.769 73 G HN 0.608 8.898 8.290 0.000 0.000 0.547 74 G N 1.098 109.800 108.800 -0.162 0.000 2.446 74 G HA2 -0.196 3.769 3.960 0.007 0.000 0.217 74 G HA3 -0.196 3.769 3.960 0.007 0.000 0.217 74 G C 1.776 176.603 174.900 -0.121 0.000 1.168 74 G CA 0.878 45.918 45.100 -0.100 0.000 0.771 74 G HN 0.443 8.733 8.290 0.000 0.000 0.551 75 I N 0.375 120.865 120.570 -0.133 0.000 2.179 75 I HA -0.135 4.040 4.170 0.007 0.000 0.242 75 I C 2.716 178.775 176.117 -0.097 0.000 1.088 75 I CA 0.724 61.979 61.300 -0.075 0.000 1.357 75 I CB -0.218 37.734 38.000 -0.081 0.000 1.051 75 I HN 0.122 8.332 8.210 0.000 0.000 0.409 76 L N 0.403 121.476 121.223 -0.251 0.000 2.131 76 L HA -0.213 4.131 4.340 0.007 0.000 0.210 76 L C 2.298 179.024 176.870 -0.240 0.000 1.092 76 L CA 1.419 56.131 54.840 -0.214 0.000 0.759 76 L CB -0.553 41.251 42.059 -0.424 0.000 0.903 76 L HN 0.186 8.416 8.230 0.000 0.000 0.435 77 K N -0.259 119.989 120.400 -0.255 0.000 2.442 77 K HA -0.090 4.234 4.320 0.007 0.000 0.198 77 K C 1.659 178.119 176.600 -0.234 0.000 1.042 77 K CA 0.524 56.685 56.287 -0.210 0.000 0.958 77 K CB 0.110 32.522 32.500 -0.146 0.000 0.766 77 K HN 0.109 8.359 8.250 0.000 0.000 0.474 78 K N 0.790 121.055 120.400 -0.225 0.000 2.459 78 K HA 0.032 4.357 4.320 0.007 0.000 0.193 78 K C -0.043 176.323 176.600 -0.390 0.000 1.030 78 K CA 0.314 56.475 56.287 -0.210 0.000 1.026 78 K CB 0.207 32.667 32.500 -0.067 0.000 0.809 78 K HN 0.078 8.328 8.250 0.000 0.000 0.504 79 K N 0.072 120.000 120.400 -0.787 0.000 3.148 79 K HA -0.254 4.070 4.320 0.007 0.000 0.267 79 K C 0.690 176.683 176.600 -1.012 0.000 0.996 79 K CA 0.322 55.512 56.287 -1.829 0.000 0.737 79 K CB -1.941 29.593 32.500 -1.609 0.000 1.308 79 K HN 0.507 8.757 8.250 0.000 0.000 0.470 80 G N -0.271 108.228 108.800 -0.502 0.000 2.284 80 G HA2 -0.298 3.666 3.960 0.007 0.000 0.230 80 G HA3 -0.298 3.666 3.960 0.007 0.000 0.230 80 G C -0.088 174.340 174.900 -0.787 0.000 1.021 80 G CA 0.280 45.119 45.100 -0.434 0.000 0.619 80 G HN 0.536 8.826 8.290 0.000 0.000 0.510 81 H N 1.586 120.400 119.070 -0.426 0.000 2.799 81 H HA 0.456 5.017 4.556 0.008 0.000 0.225 81 H C 1.290 176.511 175.328 -0.179 0.000 1.904 81 H CA 0.570 56.449 56.048 -0.282 0.000 1.344 81 H CB -0.624 29.023 29.762 -0.191 0.000 1.744 81 H HN 0.783 9.063 8.280 0.000 0.000 0.542 82 H N -0.677 118.397 119.070 0.008 0.000 2.512 82 H HA 0.136 4.696 4.556 0.007 0.000 0.276 82 H C 1.195 176.532 175.328 0.014 0.000 1.126 82 H CA -0.040 56.014 56.048 0.010 0.000 1.060 82 H CB 0.604 30.378 29.762 0.018 0.000 1.646 82 H HN 0.368 8.648 8.280 0.000 0.000 0.571 83 E N 2.686 122.996 120.200 0.184 0.000 2.049 83 E HA -0.200 4.155 4.350 0.007 0.000 0.198 83 E C 2.350 179.005 176.600 0.092 0.000 1.007 83 E CA 2.184 58.665 56.400 0.135 0.000 0.809 83 E CB -0.272 29.467 29.700 0.066 0.000 0.749 83 E HN 0.518 8.878 8.360 0.000 0.000 0.450 84 A N -0.042 122.822 122.820 0.073 0.000 1.972 84 A HA -0.169 4.155 4.320 0.007 0.000 0.219 84 A C 2.011 179.626 177.584 0.052 0.000 1.169 84 A CA 1.822 53.890 52.037 0.051 0.000 0.635 84 A CB -0.537 18.486 19.000 0.039 0.000 0.810 84 A HN 0.312 8.462 8.150 0.000 0.000 0.446 85 E N -0.648 119.592 120.200 0.067 0.000 2.086 85 E HA 0.022 4.377 4.350 0.007 0.000 0.190 85 E C 1.917 178.544 176.600 0.045 0.000 0.975 85 E CA 0.824 57.258 56.400 0.057 0.000 0.813 85 E CB -0.218 29.520 29.700 0.063 0.000 0.768 85 E HN 0.592 8.952 8.360 0.000 0.000 0.457 86 L N 0.636 121.879 121.223 0.034 0.000 2.127 86 L HA -0.030 4.315 4.340 0.007 0.000 0.203 86 L C 2.239 179.097 176.870 -0.020 0.000 1.080 86 L CA 1.176 55.997 54.840 -0.031 0.000 0.768 86 L CB -0.065 41.908 42.059 -0.144 0.000 0.924 86 L HN -0.011 8.219 8.230 0.000 0.000 0.444 87 K N 0.283 120.690 120.400 0.012 0.000 2.020 87 K HA -0.180 4.144 4.320 0.007 0.000 0.212 87 K C -0.618 175.995 176.600 0.022 0.000 1.050 87 K CA 2.080 58.376 56.287 0.015 0.000 0.929 87 K CB -1.088 31.426 32.500 0.024 0.000 0.714 87 K HN 0.312 8.562 8.250 0.000 0.000 0.443 88 P HA -0.168 4.252 4.420 0.000 0.000 0.218 88 P C 1.581 178.924 177.300 0.071 0.000 1.149 88 P CA 1.285 64.410 63.100 0.041 0.000 0.817 88 P CB -0.030 31.697 31.700 0.044 0.000 0.785 89 L N -0.525 120.744 121.223 0.078 0.000 2.056 89 L HA -0.125 4.219 4.340 0.007 0.000 0.207 89 L C 2.813 179.760 176.870 0.128 0.000 1.078 89 L CA 1.524 56.435 54.840 0.120 0.000 0.749 89 L CB -1.095 40.988 42.059 0.041 0.000 0.901 89 L HN -0.048 8.182 8.230 0.000 0.000 0.433 90 A N -0.418 122.428 122.820 0.044 0.000 1.883 90 A HA -0.275 4.049 4.320 0.007 0.000 0.217 90 A C 2.179 179.855 177.584 0.152 0.000 1.186 90 A CA 1.741 53.843 52.037 0.109 0.000 0.624 90 A CB -0.532 18.495 19.000 0.046 0.000 0.822 90 A HN 0.492 8.642 8.150 0.000 0.000 0.444 91 Q N -0.195 119.638 119.800 0.055 0.000 2.079 91 Q HA -0.146 4.199 4.340 0.007 0.000 0.200 91 Q C 2.539 178.483 176.000 -0.093 0.000 0.974 91 Q CA 1.827 57.612 55.803 -0.030 0.000 0.840 91 Q CB -0.339 28.383 28.738 -0.027 0.000 0.898 91 Q HN 0.856 9.126 8.270 0.000 0.000 0.430 92 S N 0.278 115.962 115.700 -0.028 0.000 2.368 92 S HA -0.213 4.262 4.470 0.007 0.000 0.225 92 S C 1.591 176.013 174.600 -0.297 0.000 1.030 92 S CA 1.460 59.568 58.200 -0.154 0.000 0.999 92 S CB -0.406 62.837 63.200 0.072 0.000 0.844 92 S HN 0.418 8.728 8.310 0.000 0.000 0.459 93 H N 1.224 120.249 119.070 -0.076 0.000 2.502 93 H HA 0.463 5.024 4.556 0.008 0.000 0.283 93 H C 2.333 177.500 175.328 -0.269 0.000 1.015 93 H CA 0.959 57.021 56.048 0.023 0.000 1.298 93 H CB -0.384 29.508 29.762 0.216 0.000 1.411 93 H HN 0.594 8.874 8.280 0.000 0.000 0.556 94 A N -0.446 122.096 122.820 -0.463 0.000 1.878 94 A HA -0.058 4.267 4.320 0.007 0.000 0.213 94 A C 2.249 179.159 177.584 -1.123 0.000 1.192 94 A CA 1.579 52.774 52.037 -1.404 0.000 0.619 94 A CB -0.495 17.635 19.000 -1.450 0.000 0.837 94 A HN 0.364 8.514 8.150 0.000 0.000 0.446 95 T N -0.771 113.421 114.554 -0.605 0.000 2.894 95 T HA 0.008 4.363 4.350 0.007 0.000 0.258 95 T C 1.998 176.495 174.700 -0.337 0.000 1.043 95 T CA 1.426 63.285 62.100 -0.401 0.000 1.141 95 T CB 0.014 68.725 68.868 -0.261 0.000 0.873 95 T HN 0.440 8.680 8.240 0.000 0.000 0.449 96 K N -0.195 119.958 120.400 -0.412 0.000 2.141 96 K HA -0.001 4.324 4.320 0.007 0.000 0.202 96 K C 1.973 178.357 176.600 -0.360 0.000 1.045 96 K CA 0.572 56.610 56.287 -0.415 0.000 0.971 96 K CB 0.144 32.303 32.500 -0.568 0.000 0.795 96 K HN 0.306 8.556 8.250 0.000 0.000 0.459 97 H N 1.250 120.164 119.070 -0.259 0.000 2.563 97 H HA 0.129 4.689 4.556 0.007 0.000 0.264 97 H C -0.114 175.111 175.328 -0.171 0.000 0.957 97 H CA 0.416 56.312 56.048 -0.253 0.000 1.173 97 H CB 0.450 29.981 29.762 -0.385 0.000 1.420 97 H HN 0.071 8.351 8.280 0.000 0.000 0.551 98 K N 0.696 121.012 120.400 -0.141 0.000 3.257 98 K HA -0.141 4.184 4.320 0.007 0.000 0.270 98 K C -0.517 176.201 176.600 0.196 0.000 0.984 98 K CA 0.288 56.558 56.287 -0.028 0.000 0.739 98 K CB -2.176 30.389 32.500 0.108 0.000 1.351 98 K HN 0.281 8.531 8.250 0.000 0.000 0.463 99 I N 1.661 122.327 120.570 0.160 0.000 2.297 99 I HA 0.192 4.367 4.170 0.007 0.000 0.291 99 I C -1.770 174.594 176.117 0.411 0.000 1.033 99 I CA -2.753 58.721 61.300 0.291 0.000 1.253 99 I CB 0.517 38.748 38.000 0.385 0.000 1.396 99 I HN -0.100 8.110 8.210 0.000 0.000 0.476 100 P HA 0.072 4.492 4.420 0.000 0.000 0.268 100 P C 1.198 178.527 177.300 0.048 0.000 1.208 100 P CA -0.174 62.910 63.100 -0.026 0.000 0.777 100 P CB 1.202 32.608 31.700 -0.490 0.000 0.875 101 I N 2.013 122.652 120.570 0.114 0.000 2.567 101 I HA -0.240 3.935 4.170 0.007 0.000 0.257 101 I C 2.017 178.048 176.117 -0.143 0.000 1.184 101 I CA 1.731 62.995 61.300 -0.060 0.000 1.451 101 I CB -0.384 37.543 38.000 -0.122 0.000 1.089 101 I HN 0.221 8.431 8.210 0.000 0.000 0.441 102 K N -0.085 120.177 120.400 -0.230 0.000 2.103 102 K HA -0.215 4.109 4.320 0.007 0.000 0.207 102 K C 1.837 178.105 176.600 -0.553 0.000 1.048 102 K CA 1.775 57.816 56.287 -0.410 0.000 0.930 102 K CB -0.409 31.833 32.500 -0.429 0.000 0.716 102 K HN 0.353 8.603 8.250 0.000 0.000 0.444 103 Y N 0.406 120.474 120.300 -0.386 0.000 2.373 103 Y HA 0.007 4.560 4.550 0.006 0.000 0.293 103 Y C 1.760 177.656 175.900 -0.008 0.000 1.129 103 Y CA 0.493 58.487 58.100 -0.176 0.000 1.226 103 Y CB -0.383 38.152 38.460 0.125 0.000 1.000 103 Y HN 0.007 8.287 8.280 0.000 0.000 0.549 104 L N -0.458 120.840 121.223 0.126 0.000 2.217 104 L HA -0.131 4.214 4.340 0.007 0.000 0.211 104 L C 2.370 179.299 176.870 0.098 0.000 1.107 104 L CA 1.231 56.144 54.840 0.123 0.000 0.783 104 L CB -0.416 41.654 42.059 0.017 0.000 0.919 104 L HN 0.178 8.408 8.230 0.000 0.000 0.442 105 E N 0.618 120.814 120.200 -0.006 0.000 2.047 105 E HA -0.210 4.145 4.350 0.007 0.000 0.191 105 E C 2.245 178.949 176.600 0.174 0.000 0.987 105 E CA 1.236 57.655 56.400 0.032 0.000 0.799 105 E CB 0.023 29.682 29.700 -0.068 0.000 0.752 105 E HN 0.274 8.634 8.360 0.000 0.000 0.449 106 F N 1.173 121.133 119.950 0.018 0.000 2.091 106 F HA -0.194 4.335 4.527 0.004 0.000 0.299 106 F C 2.462 178.285 175.800 0.038 0.000 1.103 106 F CA 0.884 58.833 58.000 -0.086 0.000 1.228 106 F CB -0.943 37.842 39.000 -0.359 0.000 0.984 106 F HN 0.133 8.433 8.300 0.000 0.000 0.477 107 I N -0.974 119.768 120.570 0.287 0.000 2.439 107 I HA -0.253 3.921 4.170 0.007 0.000 0.251 107 I C 2.279 178.506 176.117 0.184 0.000 1.139 107 I CA 0.844 62.272 61.300 0.213 0.000 1.438 107 I CB -0.211 37.920 38.000 0.218 0.000 1.085 107 I HN 0.008 8.218 8.210 0.000 0.000 0.427 108 S N 0.779 116.594 115.700 0.192 0.000 2.348 108 S HA -0.215 4.260 4.470 0.007 0.000 0.221 108 S C 1.558 176.265 174.600 0.178 0.000 1.033 108 S CA 1.720 60.023 58.200 0.172 0.000 1.010 108 S CB -0.390 62.911 63.200 0.168 0.000 0.891 108 S HN 0.508 8.818 8.310 0.000 0.000 0.442 109 D N 1.660 122.178 120.400 0.197 0.000 2.144 109 D HA -0.020 4.624 4.640 0.007 0.000 0.199 109 D C 2.058 178.486 176.300 0.213 0.000 0.984 109 D CA 1.153 55.277 54.000 0.206 0.000 0.834 109 D CB -0.438 40.492 40.800 0.217 0.000 0.955 109 D HN 0.397 8.767 8.370 0.000 0.000 0.465 110 A N 0.554 123.489 122.820 0.191 0.000 1.930 110 A HA -0.114 4.210 4.320 0.007 0.000 0.217 110 A C 2.348 180.035 177.584 0.172 0.000 1.175 110 A CA 0.709 52.844 52.037 0.164 0.000 0.627 110 A CB -0.601 18.466 19.000 0.112 0.000 0.815 110 A HN 0.186 8.336 8.150 0.000 0.000 0.443 111 I N -0.067 120.593 120.570 0.150 0.000 2.226 111 I HA -0.223 3.952 4.170 0.007 0.000 0.245 111 I C 2.097 178.288 176.117 0.122 0.000 1.100 111 I CA 0.794 62.167 61.300 0.121 0.000 1.374 111 I CB -0.204 37.868 38.000 0.121 0.000 1.057 111 I HN 0.236 8.446 8.210 0.000 0.000 0.413 112 I N 0.293 120.980 120.570 0.195 0.000 2.226 112 I HA -0.316 3.858 4.170 0.007 0.000 0.245 112 I C 2.584 178.883 176.117 0.303 0.000 1.100 112 I CA 1.852 63.321 61.300 0.281 0.000 1.374 112 I CB -1.617 36.580 38.000 0.328 0.000 1.057 112 I HN 0.350 8.560 8.210 0.000 0.000 0.413 113 H N 0.959 120.146 119.070 0.195 0.000 2.321 113 H HA -0.103 4.457 4.556 0.006 0.000 0.300 113 H C 2.201 177.600 175.328 0.119 0.000 1.087 113 H CA 2.059 58.212 56.048 0.175 0.000 1.319 113 H CB -0.102 29.724 29.762 0.107 0.000 1.379 113 H HN 0.013 8.293 8.280 0.000 0.000 0.501 114 V N 0.725 120.690 119.914 0.085 0.000 2.392 114 V HA -0.260 3.864 4.120 0.007 0.000 0.249 114 V C 2.679 178.719 176.094 -0.090 0.000 1.059 114 V CA 1.852 64.137 62.300 -0.024 0.000 1.051 114 V CB -0.650 31.183 31.823 0.018 0.000 0.658 114 V HN 0.410 8.600 8.190 0.000 0.000 0.455 115 L N -1.077 120.078 121.223 -0.113 0.000 2.046 115 L HA -0.186 4.159 4.340 0.007 0.000 0.208 115 L C 2.667 179.445 176.870 -0.152 0.000 1.077 115 L CA 1.554 56.237 54.840 -0.262 0.000 0.747 115 L CB -0.828 40.655 42.059 -0.960 0.000 0.896 115 L HN 0.396 8.626 8.230 0.000 0.000 0.432 116 H N -1.465 117.627 119.070 0.036 0.000 2.389 116 H HA -0.113 4.447 4.556 0.007 0.000 0.299 116 H C 2.587 177.877 175.328 -0.065 0.000 1.081 116 H CA 1.597 57.709 56.048 0.107 0.000 1.345 116 H CB 0.066 29.893 29.762 0.108 0.000 1.393 116 H HN 0.239 8.519 8.280 0.000 0.000 0.520 117 S N 0.222 115.867 115.700 -0.091 0.000 2.371 117 S HA -0.070 4.404 4.470 0.007 0.000 0.224 117 S C 1.886 176.377 174.600 -0.183 0.000 1.029 117 S CA 0.977 59.075 58.200 -0.170 0.000 0.978 117 S CB 0.176 63.218 63.200 -0.263 0.000 0.833 117 S HN 0.374 8.684 8.310 0.000 0.000 0.466 118 K N -0.460 119.773 120.400 -0.278 0.000 2.314 118 K HA 0.095 4.419 4.320 0.007 0.000 0.198 118 K C 0.107 176.277 176.600 -0.717 0.000 1.045 118 K CA 0.558 56.531 56.287 -0.524 0.000 0.988 118 K CB 0.106 32.167 32.500 -0.732 0.000 0.783 118 K HN 0.465 8.715 8.250 0.000 0.000 0.484 119 H N 0.707 119.746 119.070 -0.052 0.000 2.624 119 H HA 0.181 4.741 4.556 0.007 0.000 0.233 119 H C -2.599 172.765 175.328 0.060 0.000 1.376 119 H CA -2.023 54.020 56.048 -0.009 0.000 1.137 119 H CB 0.229 29.969 29.762 -0.037 0.000 1.867 119 H HN 0.059 8.339 8.280 0.000 0.000 0.547 120 P HA 0.023 4.443 4.420 0.000 0.000 0.262 120 P C 1.178 178.556 177.300 0.129 0.000 1.199 120 P CA 1.182 64.358 63.100 0.127 0.000 0.763 120 P CB 0.893 32.624 31.700 0.050 0.000 0.790 121 G N 3.053 111.952 108.800 0.166 0.000 2.179 121 G HA2 -0.252 3.712 3.960 0.007 0.000 0.260 121 G HA3 -0.252 3.712 3.960 0.007 0.000 0.260 121 G C 0.443 175.419 174.900 0.127 0.000 0.977 121 G CA 0.446 45.619 45.100 0.122 0.000 0.641 121 G HN 0.583 8.873 8.290 0.000 0.000 0.533 122 D N -1.181 119.324 120.400 0.174 0.000 2.571 122 D HA 0.375 5.019 4.640 0.007 0.000 0.239 122 D C -0.329 176.102 176.300 0.218 0.000 1.267 122 D CA -0.533 53.561 54.000 0.156 0.000 0.823 122 D CB -0.061 40.823 40.800 0.141 0.000 1.056 122 D HN 0.156 8.526 8.370 0.000 0.000 0.494 123 F N 0.693 120.658 119.950 0.025 0.000 2.809 123 F HA 0.592 5.126 4.527 0.010 0.000 0.369 123 F C 0.308 176.114 175.800 0.010 0.000 1.225 123 F CA -1.101 56.864 58.000 -0.059 0.000 1.201 123 F CB 0.430 39.292 39.000 -0.229 0.000 1.527 123 F HN -0.099 8.201 8.300 0.000 0.000 0.565 124 G N 1.869 110.642 108.800 -0.047 0.000 2.667 124 G HA2 0.380 4.345 3.960 0.007 0.000 0.250 124 G HA3 0.380 4.345 3.960 0.007 0.000 0.250 124 G C 0.888 175.658 174.900 -0.216 0.000 1.212 124 G CA -0.062 44.982 45.100 -0.092 0.000 0.874 124 G HN 0.852 9.142 8.290 0.000 0.000 0.561 125 A N 0.468 123.213 122.820 -0.125 0.000 1.883 125 A HA -0.152 4.173 4.320 0.007 0.000 0.217 125 A C 2.101 179.605 177.584 -0.134 0.000 1.186 125 A CA 2.455 54.417 52.037 -0.125 0.000 0.624 125 A CB -0.605 18.355 19.000 -0.068 0.000 0.822 125 A HN 0.734 8.884 8.150 0.000 0.000 0.444 126 D N 0.357 120.699 120.400 -0.096 0.000 2.144 126 D HA -0.024 4.620 4.640 0.007 0.000 0.199 126 D C 1.816 178.061 176.300 -0.093 0.000 0.984 126 D CA 1.646 55.599 54.000 -0.078 0.000 0.834 126 D CB -0.841 39.932 40.800 -0.045 0.000 0.955 126 D HN 0.405 8.775 8.370 0.000 0.000 0.465 127 A N 0.415 123.167 122.820 -0.114 0.000 1.877 127 A HA -0.252 4.072 4.320 0.007 0.000 0.216 127 A C 2.313 179.795 177.584 -0.169 0.000 1.186 127 A CA 1.999 53.995 52.037 -0.068 0.000 0.620 127 A CB -1.000 18.023 19.000 0.039 0.000 0.822 127 A HN 0.366 8.516 8.150 0.000 0.000 0.443 128 Q N -0.644 118.808 119.800 -0.579 0.000 2.084 128 Q HA -0.124 4.221 4.340 0.007 0.000 0.202 128 Q C 2.070 177.986 176.000 -0.140 0.000 0.978 128 Q CA 1.717 57.197 55.803 -0.537 0.000 0.844 128 Q CB -0.552 27.844 28.738 -0.569 0.000 0.898 128 Q HN 0.585 8.855 8.270 0.000 0.000 0.426 129 G N 0.298 109.022 108.800 -0.128 0.000 2.446 129 G HA2 -0.284 3.680 3.960 0.007 0.000 0.217 129 G HA3 -0.284 3.680 3.960 0.007 0.000 0.217 129 G C 1.443 176.303 174.900 -0.067 0.000 1.168 129 G CA 1.000 46.055 45.100 -0.074 0.000 0.771 129 G HN 0.511 8.801 8.290 0.000 0.000 0.551 130 A N -0.015 122.763 122.820 -0.070 0.000 1.898 130 A HA 0.066 4.390 4.320 0.007 0.000 0.216 130 A C 2.317 179.859 177.584 -0.071 0.000 1.181 130 A CA 2.209 54.188 52.037 -0.097 0.000 0.620 130 A CB -0.355 18.594 19.000 -0.084 0.000 0.819 130 A HN 0.368 8.518 8.150 0.000 0.000 0.442 131 M N 0.101 119.723 119.600 0.036 0.000 2.117 131 M HA -0.077 4.407 4.480 0.007 0.000 0.262 131 M C 1.986 178.327 176.300 0.069 0.000 1.065 131 M CA 2.320 57.680 55.300 0.100 0.000 1.114 131 M CB -1.182 31.581 32.600 0.271 0.000 1.361 131 M HN 0.373 8.663 8.290 0.000 0.000 0.408 132 T N 0.473 115.065 114.554 0.063 0.000 2.708 132 T HA -0.163 4.191 4.350 0.007 0.000 0.266 132 T C 1.850 176.559 174.700 0.015 0.000 1.037 132 T CA 1.682 63.815 62.100 0.055 0.000 1.146 132 T CB -0.185 68.711 68.868 0.046 0.000 0.865 132 T HN 0.418 8.658 8.240 0.000 0.000 0.435 133 K N 0.949 121.326 120.400 -0.039 0.000 2.044 133 K HA -0.083 4.242 4.320 0.007 0.000 0.210 133 K C 2.650 179.201 176.600 -0.082 0.000 1.049 133 K CA 1.363 57.602 56.287 -0.080 0.000 0.927 133 K CB -0.338 32.066 32.500 -0.160 0.000 0.713 133 K HN 0.303 8.553 8.250 0.000 0.000 0.443 134 A N 1.234 123.983 122.820 -0.118 0.000 1.902 134 A HA -0.128 4.197 4.320 0.007 0.000 0.217 134 A C 2.106 179.739 177.584 0.081 0.000 1.181 134 A CA 1.246 53.248 52.037 -0.058 0.000 0.623 134 A CB -0.561 18.403 19.000 -0.060 0.000 0.818 134 A HN 0.173 8.323 8.150 0.000 0.000 0.443 135 L N -0.902 120.362 121.223 0.069 0.000 2.141 135 L HA -0.167 4.178 4.340 0.007 0.000 0.209 135 L C 2.548 179.525 176.870 0.179 0.000 1.094 135 L CA 1.362 56.276 54.840 0.124 0.000 0.763 135 L CB -0.483 41.637 42.059 0.102 0.000 0.908 135 L HN 0.470 8.700 8.230 0.000 0.000 0.437 136 E N -0.038 120.227 120.200 0.108 0.000 2.072 136 E HA -0.248 4.106 4.350 0.007 0.000 0.191 136 E C 2.084 178.735 176.600 0.086 0.000 0.985 136 E CA 0.953 57.401 56.400 0.080 0.000 0.801 136 E CB -0.114 29.611 29.700 0.042 0.000 0.750 136 E HN 0.224 8.584 8.360 0.000 0.000 0.452 137 L N 0.702 121.991 121.223 0.111 0.000 2.012 137 L HA -0.195 4.149 4.340 0.007 0.000 0.210 137 L C 2.110 179.095 176.870 0.191 0.000 1.073 137 L CA 1.657 56.590 54.840 0.154 0.000 0.748 137 L CB -0.604 41.584 42.059 0.215 0.000 0.891 137 L HN 0.117 8.347 8.230 0.000 0.000 0.431 138 F N 0.339 120.311 119.950 0.037 0.000 2.102 138 F HA -0.235 4.295 4.527 0.005 0.000 0.298 138 F C 2.753 178.494 175.800 -0.098 0.000 1.105 138 F CA 2.151 60.106 58.000 -0.076 0.000 1.239 138 F CB -0.406 38.545 39.000 -0.082 0.000 0.991 138 F HN 0.076 8.376 8.300 0.000 0.000 0.474 139 R N 0.234 120.699 120.500 -0.058 0.000 2.081 139 R HA -0.216 4.128 4.340 0.007 0.000 0.235 139 R C 2.151 178.313 176.300 -0.230 0.000 1.131 139 R CA 1.910 57.884 56.100 -0.210 0.000 0.960 139 R CB -0.638 29.649 30.300 -0.021 0.000 0.856 139 R HN 0.395 8.665 8.270 0.000 0.000 0.436 140 N N 0.108 118.743 118.700 -0.110 0.000 2.244 140 N HA -0.127 4.618 4.740 0.007 0.000 0.183 140 N C 0.929 176.379 175.510 -0.099 0.000 1.016 140 N CA 1.557 54.556 53.050 -0.086 0.000 0.866 140 N CB 0.026 38.498 38.487 -0.024 0.000 0.980 140 N HN 0.214 8.594 8.380 0.000 0.000 0.430 141 D N -0.225 120.115 120.400 -0.100 0.000 2.183 141 D HA -0.007 4.637 4.640 0.007 0.000 0.203 141 D C 1.822 178.013 176.300 -0.182 0.000 0.969 141 D CA 0.527 54.480 54.000 -0.079 0.000 0.842 141 D CB -0.018 40.805 40.800 0.038 0.000 0.957 141 D HN 0.378 8.748 8.370 0.000 0.000 0.484 142 I N 0.977 121.332 120.570 -0.358 0.000 2.252 142 I HA -0.220 3.954 4.170 0.007 0.000 0.245 142 I C 2.385 178.262 176.117 -0.399 0.000 1.102 142 I CA 0.844 61.878 61.300 -0.443 0.000 1.385 142 I CB -0.113 37.462 38.000 -0.709 0.000 1.064 142 I HN -0.080 8.130 8.210 0.000 0.000 0.414 143 A N 0.729 123.334 122.820 -0.359 0.000 1.940 143 A HA -0.212 4.113 4.320 0.007 0.000 0.219 143 A C 2.524 180.080 177.584 -0.047 0.000 1.176 143 A CA 1.904 53.805 52.037 -0.227 0.000 0.631 143 A CB -0.810 18.095 19.000 -0.157 0.000 0.814 143 A HN 0.445 8.595 8.150 0.000 0.000 0.446 144 A N -0.187 122.603 122.820 -0.049 0.000 1.902 144 A HA -0.154 4.171 4.320 0.007 0.000 0.217 144 A C 2.053 179.664 177.584 0.045 0.000 1.181 144 A CA 1.775 53.813 52.037 0.002 0.000 0.623 144 A CB -0.327 18.668 19.000 -0.008 0.000 0.818 144 A HN 0.379 8.529 8.150 0.000 0.000 0.443 145 K N -1.120 119.310 120.400 0.050 0.000 2.211 145 K HA -0.079 4.245 4.320 0.007 0.000 0.203 145 K C 1.720 178.453 176.600 0.221 0.000 1.050 145 K CA 0.995 57.344 56.287 0.104 0.000 0.945 145 K CB -0.534 32.017 32.500 0.085 0.000 0.732 145 K HN 0.603 8.853 8.250 0.000 0.000 0.451 146 Y N 1.738 122.045 120.300 0.013 0.000 2.200 146 Y HA -0.118 4.437 4.550 0.009 0.000 0.290 146 Y C 2.507 178.448 175.900 0.070 0.000 1.137 146 Y CA 0.823 58.972 58.100 0.082 0.000 1.163 146 Y CB -0.439 38.094 38.460 0.121 0.000 0.988 146 Y HN 0.058 8.338 8.280 0.000 0.000 0.518 147 K N 0.526 121.040 120.400 0.190 0.000 2.057 147 K HA -0.220 4.105 4.320 0.007 0.000 0.206 147 K C 2.104 178.745 176.600 0.069 0.000 1.050 147 K CA 1.579 57.925 56.287 0.098 0.000 0.935 147 K CB -0.162 32.373 32.500 0.058 0.000 0.715 147 K HN 0.309 8.559 8.250 0.000 0.000 0.439 148 E N 0.502 120.743 120.200 0.067 0.000 2.086 148 E HA -0.216 4.139 4.350 0.007 0.000 0.200 148 E C 1.714 178.336 176.600 0.037 0.000 1.012 148 E CA 1.600 58.026 56.400 0.044 0.000 0.812 148 E CB -0.061 29.665 29.700 0.043 0.000 0.743 148 E HN 0.362 8.722 8.360 0.000 0.000 0.453 149 L N -0.685 120.567 121.223 0.048 0.000 2.554 149 L HA 0.131 4.476 4.340 0.007 0.000 0.226 149 L C 1.437 178.332 176.870 0.042 0.000 1.137 149 L CA 0.332 55.188 54.840 0.028 0.000 0.863 149 L CB -0.055 42.002 42.059 -0.003 0.000 0.985 149 L HN 0.387 8.617 8.230 0.000 0.000 0.451 150 G N 0.711 109.541 108.800 0.050 0.000 2.225 150 G HA2 -0.354 3.611 3.960 0.007 0.000 0.267 150 G HA3 -0.354 3.611 3.960 0.007 0.000 0.267 150 G C 0.052 174.968 174.900 0.027 0.000 1.024 150 G CA 0.017 45.134 45.100 0.028 0.000 0.784 150 G HN 0.269 8.559 8.290 0.000 0.000 0.507 151 F N 1.266 121.148 119.950 -0.114 0.000 2.410 151 F HA 0.659 5.190 4.527 0.007 0.000 0.348 151 F C 0.412 176.131 175.800 -0.135 0.000 1.106 151 F CA -0.704 57.178 58.000 -0.196 0.000 1.163 151 F CB 0.967 39.709 39.000 -0.430 0.000 1.129 151 F HN 0.180 8.480 8.300 0.000 0.000 0.516 152 Q N 0.000 119.163 119.800 -1.062 0.000 2.315 152 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 152 Q CA 0.000 55.301 55.803 -0.837 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.401 0.000 1.108 152 Q HN 0.000 8.270 8.270 0.000 0.000 0.481