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 2wdn_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 3.591 124.004 120.400 0.021 0.000 2.416 2 K HA 0.506 4.826 4.320 -0.000 0.000 0.283 2 K C -0.927 175.679 176.600 0.011 0.000 1.037 2 K CA -0.215 56.081 56.287 0.016 0.000 0.995 2 K CB 0.250 32.757 32.500 0.011 0.000 0.938 2 K HN 0.474 8.724 8.250 -0.000 0.000 0.475 3 V N 3.744 123.664 119.914 0.011 0.000 2.668 3 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 3 V C 0.118 176.210 176.094 -0.003 0.000 1.071 3 V CA -0.945 61.355 62.300 -0.001 0.000 0.894 3 V CB 1.767 33.586 31.823 -0.008 0.000 1.008 3 V HN 0.563 8.753 8.190 -0.000 0.000 0.425 4 I N 4.903 125.467 120.570 -0.010 0.000 2.352 4 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 4 I C 0.344 176.451 176.117 -0.017 0.000 1.036 4 I CA -0.075 61.219 61.300 -0.010 0.000 1.336 4 I CB 1.050 39.043 38.000 -0.011 0.000 1.407 4 I HN 0.493 8.703 8.210 -0.000 0.000 0.497 5 L N 6.568 127.784 121.223 -0.012 0.000 2.475 5 L HA 0.353 4.693 4.340 -0.000 0.000 0.212 5 L C 0.547 177.404 176.870 -0.022 0.000 1.204 5 L CA 0.186 55.016 54.840 -0.018 0.000 0.843 5 L CB 0.464 42.520 42.059 -0.004 0.000 1.360 5 L HN 0.586 8.816 8.230 -0.000 0.000 0.527 6 L N -1.710 119.499 121.223 -0.024 0.000 3.405 6 L HA 0.171 4.511 4.340 -0.000 0.000 0.222 6 L C -0.762 176.097 176.870 -0.018 0.000 1.828 6 L CA -0.756 54.069 54.840 -0.025 0.000 1.858 6 L CB 0.074 42.109 42.059 -0.038 0.000 1.819 6 L HN 0.376 8.606 8.230 -0.000 0.000 0.563 7 E N 4.705 124.891 120.200 -0.024 0.000 2.924 7 E HA -0.018 4.332 4.350 -0.000 0.000 0.236 7 E C -2.241 174.359 176.600 -0.001 0.000 1.028 7 E CA -0.887 55.505 56.400 -0.014 0.000 0.952 7 E CB -0.271 29.416 29.700 -0.022 0.000 0.918 7 E HN 0.021 8.381 8.360 -0.000 0.000 0.536 8 P HA -0.087 4.333 4.420 -0.000 0.000 0.266 8 P C -0.534 176.786 177.300 0.032 0.000 1.186 8 P CA 0.592 63.703 63.100 0.018 0.000 0.767 8 P CB 0.532 32.242 31.700 0.016 0.000 0.820 9 L N -0.220 121.030 121.223 0.046 0.000 2.257 9 L HA 0.462 4.802 4.340 -0.000 0.000 0.257 9 L C 0.687 177.593 176.870 0.060 0.000 1.033 9 L CA -1.312 53.569 54.840 0.068 0.000 0.835 9 L CB 1.040 43.163 42.059 0.105 0.000 1.398 9 L HN 0.303 8.533 8.230 -0.000 0.000 0.429 10 E N 1.407 121.646 120.200 0.066 0.000 2.366 10 E HA -0.025 4.325 4.350 -0.000 0.000 0.266 10 E C 0.171 176.799 176.600 0.047 0.000 1.015 10 E CA 0.572 57.001 56.400 0.048 0.000 0.906 10 E CB 0.529 30.255 29.700 0.043 0.000 0.979 10 E HN 0.713 9.073 8.360 -0.000 0.000 0.443 11 N N 2.637 121.358 118.700 0.034 0.000 1.771 11 N HA -0.304 4.436 4.740 -0.000 0.000 0.215 11 N C -0.206 175.327 175.510 0.038 0.000 0.901 11 N CA 2.312 55.380 53.050 0.030 0.000 4.070 11 N CB -1.575 36.928 38.487 0.025 0.000 0.698 11 N HN 0.511 8.891 8.380 -0.000 0.000 0.274 12 L N -1.884 119.371 121.223 0.055 0.000 2.387 12 L HA 0.902 5.242 4.340 -0.000 0.000 0.259 12 L C 0.618 177.522 176.870 0.057 0.000 1.050 12 L CA -0.252 54.624 54.840 0.059 0.000 0.922 12 L CB 1.310 43.420 42.059 0.086 0.000 1.280 12 L HN 0.326 8.556 8.230 -0.000 0.000 0.449 13 G N 0.429 109.253 108.800 0.040 0.000 3.243 13 G HA2 0.500 4.460 3.960 -0.000 0.000 0.248 13 G HA3 0.500 4.460 3.960 -0.000 0.000 0.248 13 G C -1.209 173.704 174.900 0.022 0.000 1.267 13 G CA -0.665 44.455 45.100 0.033 0.000 0.906 13 G HN 0.479 8.769 8.290 -0.000 0.000 0.592 14 D N -0.414 119.996 120.400 0.017 0.000 4.844 14 D HA -0.162 4.478 4.640 -0.000 0.000 0.239 14 D C 0.633 176.938 176.300 0.007 0.000 1.115 14 D CA 0.820 54.827 54.000 0.011 0.000 1.241 14 D CB -0.825 39.981 40.800 0.010 0.000 0.748 14 D HN 0.741 9.111 8.370 -0.000 0.000 0.368 15 V N 2.104 122.020 119.914 0.003 0.000 3.378 15 V HA 0.188 4.308 4.120 -0.000 0.000 0.289 15 V C 1.944 178.037 176.094 -0.001 0.000 1.269 15 V CA 2.488 64.787 62.300 -0.002 0.000 1.372 15 V CB 0.742 32.561 31.823 -0.005 0.000 1.017 15 V HN 1.307 9.497 8.190 -0.000 0.000 0.518 16 G N 2.517 111.314 108.800 -0.004 0.000 2.435 16 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.245 16 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.245 16 G C 0.548 175.448 174.900 -0.000 0.000 1.073 16 G CA 0.830 45.928 45.100 -0.003 0.000 0.638 16 G HN 1.475 9.765 8.290 -0.000 0.000 0.521 17 Q N 0.863 120.665 119.800 0.003 0.000 2.255 17 Q HA 0.384 4.724 4.340 -0.000 0.000 0.280 17 Q C 0.003 176.007 176.000 0.008 0.000 1.068 17 Q CA -0.077 55.730 55.803 0.007 0.000 0.911 17 Q CB 0.578 29.323 28.738 0.011 0.000 1.157 17 Q HN 0.294 8.564 8.270 -0.000 0.000 0.380 18 V N 6.560 126.479 119.914 0.008 0.000 2.267 18 V HA 0.153 4.273 4.120 -0.000 0.000 0.254 18 V C 0.013 176.116 176.094 0.015 0.000 1.144 18 V CA -0.227 62.078 62.300 0.008 0.000 0.992 18 V CB 0.759 32.585 31.823 0.006 0.000 1.199 18 V HN 0.585 8.775 8.190 -0.000 0.000 0.493 19 V N 4.705 124.631 119.914 0.021 0.000 2.834 19 V HA 0.605 4.725 4.120 -0.000 0.000 0.313 19 V C -0.619 175.497 176.094 0.037 0.000 1.060 19 V CA -0.619 61.699 62.300 0.031 0.000 0.989 19 V CB 2.372 34.221 31.823 0.042 0.000 1.041 19 V HN 0.948 9.138 8.190 -0.000 0.000 0.459 20 D N 4.429 124.854 120.400 0.042 0.000 2.256 20 D HA 0.514 5.154 4.640 -0.000 0.000 0.240 20 D C -0.279 176.063 176.300 0.071 0.000 1.062 20 D CA -0.329 53.699 54.000 0.046 0.000 0.832 20 D CB 1.588 42.409 40.800 0.034 0.000 1.135 20 D HN 0.594 8.964 8.370 -0.000 0.000 0.484 21 V N -1.320 118.649 119.914 0.093 0.000 3.126 21 V HA 0.652 4.772 4.120 -0.000 0.000 0.314 21 V C -0.082 176.091 176.094 0.131 0.000 1.138 21 V CA -1.400 60.990 62.300 0.150 0.000 1.034 21 V CB 1.529 33.527 31.823 0.292 0.000 1.075 21 V HN 0.284 8.474 8.190 -0.000 0.000 0.442 22 K N 2.797 123.284 120.400 0.145 0.000 2.484 22 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 22 K C -1.903 174.775 176.600 0.130 0.000 1.013 22 K CA -1.123 55.230 56.287 0.109 0.000 1.029 22 K CB 0.750 33.299 32.500 0.082 0.000 0.902 22 K HN 0.547 8.797 8.250 -0.000 0.000 0.481 23 P HA -0.227 4.193 4.420 -0.000 0.000 0.217 23 P C 0.988 178.339 177.300 0.086 0.000 1.162 23 P CA 1.814 64.955 63.100 0.067 0.000 0.901 23 P CB 0.086 31.813 31.700 0.046 0.000 0.793 24 G N -1.698 107.158 108.800 0.093 0.000 2.469 24 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 24 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 24 G C 1.589 176.596 174.900 0.177 0.000 1.150 24 G CA 0.828 45.991 45.100 0.105 0.000 0.763 24 G HN 0.302 8.592 8.290 -0.000 0.000 0.561 25 Y N 1.512 121.836 120.300 0.041 0.000 2.165 25 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 25 Y C 2.993 178.961 175.900 0.114 0.000 1.155 25 Y CA 1.145 59.287 58.100 0.070 0.000 1.164 25 Y CB 0.010 38.503 38.460 0.055 0.000 0.978 25 Y HN 0.309 8.589 8.280 -0.000 0.000 0.513 26 A N 0.816 123.657 122.820 0.034 0.000 1.826 26 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 26 A C 2.093 179.658 177.584 -0.032 0.000 1.212 26 A CA 1.477 53.471 52.037 -0.072 0.000 0.605 26 A CB -0.786 18.198 19.000 -0.026 0.000 0.861 26 A HN 0.449 8.599 8.150 -0.000 0.000 0.447 27 R N -0.041 120.465 120.500 0.010 0.000 2.244 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.252 27 R C 0.706 177.021 176.300 0.024 0.000 1.177 27 R CA 1.521 57.629 56.100 0.013 0.000 1.004 27 R CB -0.359 29.956 30.300 0.025 0.000 0.873 27 R HN 0.578 8.848 8.270 -0.000 0.000 0.469 28 N N -1.870 116.864 118.700 0.058 0.000 2.181 28 N HA -0.015 4.725 4.740 -0.000 0.000 0.207 28 N C 0.478 176.076 175.510 0.147 0.000 1.182 28 N CA 0.278 53.380 53.050 0.087 0.000 0.893 28 N CB 0.622 39.172 38.487 0.104 0.000 1.032 28 N HN 0.177 8.557 8.380 -0.000 0.000 0.513 29 Y N 1.057 121.321 120.300 -0.060 0.000 2.921 29 Y HA 0.318 4.868 4.550 0.000 0.000 0.246 29 Y C 1.847 177.652 175.900 -0.158 0.000 1.030 29 Y CA 0.141 58.188 58.100 -0.089 0.000 1.338 29 Y CB -0.280 38.136 38.460 -0.073 0.000 1.493 29 Y HN -0.254 8.026 8.280 -0.000 0.000 0.452 30 L N -0.340 120.662 121.223 -0.368 0.000 1.971 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.169 178.882 176.870 -0.261 0.000 1.083 30 L CA 1.033 55.625 54.840 -0.413 0.000 0.753 30 L CB -1.092 40.759 42.059 -0.347 0.000 0.893 30 L HN 0.183 8.413 8.230 -0.000 0.000 0.436 31 L N 0.061 121.183 121.223 -0.169 0.000 2.010 31 L HA -0.195 4.145 4.340 -0.000 0.000 0.219 31 L C -0.047 176.758 176.870 -0.108 0.000 1.077 31 L CA 2.449 57.221 54.840 -0.112 0.000 0.773 31 L CB -2.243 39.774 42.059 -0.071 0.000 0.892 31 L HN 0.164 8.394 8.230 -0.000 0.000 0.436 32 P HA -0.153 4.267 4.420 -0.000 0.000 0.214 32 P C 1.116 178.348 177.300 -0.112 0.000 1.163 32 P CA 1.433 64.484 63.100 -0.081 0.000 0.883 32 P CB -0.041 31.630 31.700 -0.049 0.000 0.788 33 R N -0.751 119.634 120.500 -0.192 0.000 2.346 33 R HA 0.215 4.555 4.340 -0.000 0.000 0.225 33 R C 0.665 176.850 176.300 -0.192 0.000 0.987 33 R CA 0.444 56.414 56.100 -0.217 0.000 1.106 33 R CB -0.870 29.202 30.300 -0.379 0.000 1.090 33 R HN 0.152 8.422 8.270 -0.000 0.000 0.502 34 G N 1.760 110.467 108.800 -0.155 0.000 2.369 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 34 G C 0.312 175.130 174.900 -0.136 0.000 0.938 34 G CA 0.091 45.118 45.100 -0.122 0.000 1.271 34 G HN 0.391 8.681 8.290 -0.000 0.000 0.488 35 L N -0.849 120.268 121.223 -0.176 0.000 3.069 35 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 35 L C 0.964 177.761 176.870 -0.123 0.000 1.201 35 L CA 0.503 55.247 54.840 -0.161 0.000 1.015 35 L CB -0.232 41.684 42.059 -0.238 0.000 1.371 35 L HN 0.944 9.174 8.230 -0.000 0.000 0.574 36 A N -0.516 122.237 122.820 -0.111 0.000 2.402 36 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 36 A C -1.652 175.889 177.584 -0.072 0.000 1.001 36 A CA -0.460 51.529 52.037 -0.081 0.000 0.592 36 A CB 1.008 19.956 19.000 -0.085 0.000 1.404 36 A HN -0.213 7.937 8.150 -0.000 0.000 0.493 37 V N -0.444 119.439 119.914 -0.052 0.000 3.188 37 V HA 0.491 4.611 4.120 -0.000 0.000 0.305 37 V C -1.019 175.057 176.094 -0.030 0.000 1.232 37 V CA -0.850 61.425 62.300 -0.042 0.000 1.043 37 V CB 1.763 33.565 31.823 -0.034 0.000 1.068 37 V HN 0.950 9.140 8.190 -0.000 0.000 0.439 38 L N 2.066 123.274 121.223 -0.025 0.000 2.628 38 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 38 L C 1.197 178.060 176.870 -0.011 0.000 1.209 38 L CA 0.777 55.608 54.840 -0.016 0.000 0.930 38 L CB -0.478 41.574 42.059 -0.013 0.000 1.183 38 L HN 0.829 9.059 8.230 -0.000 0.000 0.492 39 A N 2.715 125.531 122.820 -0.007 0.000 3.004 39 A HA 0.334 4.654 4.320 -0.000 0.000 0.252 39 A C 0.879 178.462 177.584 -0.003 0.000 1.802 39 A CA -0.100 51.935 52.037 -0.004 0.000 1.424 39 A CB -1.406 17.594 19.000 0.000 0.000 1.005 39 A HN 0.772 8.922 8.150 -0.000 0.000 0.631 40 T N -3.218 111.333 114.554 -0.004 0.000 2.927 40 T HA 0.397 4.747 4.350 -0.000 0.000 0.281 40 T C 0.810 175.507 174.700 -0.004 0.000 0.998 40 T CA -0.380 61.718 62.100 -0.003 0.000 1.019 40 T CB 1.009 69.874 68.868 -0.004 0.000 1.061 40 T HN 0.483 8.723 8.240 -0.000 0.000 0.518 41 E N 0.549 120.747 120.200 -0.003 0.000 2.085 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 41 E C 2.242 178.839 176.600 -0.004 0.000 0.994 41 E CA 1.264 57.662 56.400 -0.003 0.000 0.801 41 E CB -0.337 29.362 29.700 -0.002 0.000 0.743 41 E HN 0.669 9.029 8.360 -0.000 0.000 0.453 42 S N 0.968 116.665 115.700 -0.005 0.000 2.393 42 S HA -0.249 4.221 4.470 -0.000 0.000 0.234 42 S C 1.648 176.244 174.600 -0.007 0.000 1.064 42 S CA 1.932 60.128 58.200 -0.006 0.000 1.088 42 S CB -0.240 62.956 63.200 -0.006 0.000 0.939 42 S HN 0.283 8.593 8.310 -0.000 0.000 0.448 43 N N 0.240 118.935 118.700 -0.007 0.000 2.432 43 N HA 0.066 4.806 4.740 -0.000 0.000 0.174 43 N C 1.644 177.150 175.510 -0.007 0.000 1.037 43 N CA 0.527 53.572 53.050 -0.009 0.000 0.892 43 N CB -0.501 37.979 38.487 -0.011 0.000 1.049 43 N HN 0.302 8.682 8.380 -0.000 0.000 0.442 44 L N 2.933 124.152 121.223 -0.006 0.000 1.994 44 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 44 L C 2.364 179.231 176.870 -0.004 0.000 1.071 44 L CA 1.828 56.665 54.840 -0.005 0.000 0.745 44 L CB -0.580 41.477 42.059 -0.003 0.000 0.892 44 L HN 0.162 8.392 8.230 -0.000 0.000 0.431 45 K N -0.826 119.572 120.400 -0.004 0.000 2.148 45 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 45 K C 1.510 178.107 176.600 -0.005 0.000 1.050 45 K CA 1.339 57.624 56.287 -0.004 0.000 0.942 45 K CB -0.517 31.980 32.500 -0.004 0.000 0.724 45 K HN 0.255 8.505 8.250 -0.000 0.000 0.446 46 A N 1.035 123.852 122.820 -0.005 0.000 2.278 46 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 46 A C 1.734 179.314 177.584 -0.006 0.000 1.213 46 A CA -0.072 51.962 52.037 -0.006 0.000 0.840 46 A CB -0.220 18.776 19.000 -0.006 0.000 0.866 46 A HN 0.335 8.485 8.150 -0.000 0.000 0.489 47 L N -0.859 120.360 121.223 -0.006 0.000 2.209 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 47 L C 1.807 178.674 176.870 -0.006 0.000 1.094 47 L CA 1.627 56.463 54.840 -0.006 0.000 0.790 47 L CB -0.262 41.793 42.059 -0.006 0.000 0.932 47 L HN 0.258 8.488 8.230 -0.000 0.000 0.447 48 E N 0.512 120.709 120.200 -0.005 0.000 2.153 48 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 48 E C 2.046 178.643 176.600 -0.005 0.000 0.988 48 E CA 1.088 57.486 56.400 -0.005 0.000 0.811 48 E CB -0.550 29.147 29.700 -0.004 0.000 0.746 48 E HN 0.555 8.915 8.360 -0.000 0.000 0.466 49 A N 0.712 123.529 122.820 -0.005 0.000 2.277 49 A HA -0.082 4.238 4.320 -0.000 0.000 0.208 49 A C 1.745 179.326 177.584 -0.005 0.000 1.202 49 A CA 0.835 52.869 52.037 -0.005 0.000 0.762 49 A CB -0.231 18.766 19.000 -0.005 0.000 0.770 49 A HN 0.098 8.248 8.150 -0.000 0.000 0.487 50 R N -1.957 118.539 120.500 -0.006 0.000 2.871 50 R HA 0.226 4.566 4.340 -0.000 0.000 0.176 50 R C 1.312 177.608 176.300 -0.006 0.000 0.830 50 R CA -0.057 56.040 56.100 -0.006 0.000 1.160 50 R CB -0.027 30.269 30.300 -0.006 0.000 1.614 50 R HN 0.313 8.583 8.270 -0.000 0.000 0.596 51 I N 2.657 123.223 120.570 -0.006 0.000 2.034 51 I HA -0.288 3.882 4.170 -0.000 0.000 0.228 51 I C 2.568 178.681 176.117 -0.007 0.000 1.041 51 I CA 1.883 63.179 61.300 -0.006 0.000 1.321 51 I CB -1.088 36.908 38.000 -0.005 0.000 1.062 51 I HN 0.229 8.439 8.210 -0.000 0.000 0.389 52 R N 1.598 122.094 120.500 -0.007 0.000 2.115 52 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 52 R C 2.195 178.491 176.300 -0.008 0.000 1.111 52 R CA 1.253 57.349 56.100 -0.007 0.000 0.976 52 R CB -0.770 29.526 30.300 -0.007 0.000 0.870 52 R HN 0.296 8.566 8.270 -0.000 0.000 0.445 53 A N 2.144 124.960 122.820 -0.007 0.000 1.862 53 A HA -0.327 3.993 4.320 -0.000 0.000 0.214 53 A C 2.233 179.813 177.584 -0.007 0.000 1.228 53 A CA 1.927 53.960 52.037 -0.006 0.000 0.665 53 A CB -1.115 17.881 19.000 -0.005 0.000 0.845 53 A HN 0.578 8.728 8.150 -0.000 0.000 0.459 54 Q N -0.703 119.093 119.800 -0.007 0.000 2.291 54 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 54 Q C 2.034 178.028 176.000 -0.010 0.000 0.976 54 Q CA 1.218 57.017 55.803 -0.007 0.000 0.875 54 Q CB -0.374 28.361 28.738 -0.005 0.000 0.927 54 Q HN 0.658 8.928 8.270 -0.000 0.000 0.450 55 A N 2.354 125.168 122.820 -0.011 0.000 1.837 55 A HA -0.309 4.011 4.320 -0.000 0.000 0.216 55 A C 1.998 179.571 177.584 -0.018 0.000 1.210 55 A CA 2.314 54.342 52.037 -0.015 0.000 0.632 55 A CB -0.781 18.212 19.000 -0.013 0.000 0.843 55 A HN 0.585 8.735 8.150 -0.000 0.000 0.448 56 K N -0.840 119.551 120.400 -0.016 0.000 2.057 56 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 56 K C 2.030 178.620 176.600 -0.016 0.000 1.050 56 K CA 1.349 57.626 56.287 -0.017 0.000 0.935 56 K CB -0.320 32.172 32.500 -0.013 0.000 0.715 56 K HN 0.309 8.559 8.250 -0.000 0.000 0.439 57 R N 0.757 121.249 120.500 -0.012 0.000 2.397 57 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 57 R C 1.676 177.970 176.300 -0.010 0.000 1.102 57 R CA 0.457 56.551 56.100 -0.009 0.000 1.040 57 R CB -0.139 30.158 30.300 -0.006 0.000 0.844 57 R HN 0.361 8.631 8.270 -0.000 0.000 0.478 58 L N -0.739 120.474 121.223 -0.017 0.000 2.354 58 L HA 0.239 4.579 4.340 -0.000 0.000 0.212 58 L C 1.781 178.631 176.870 -0.034 0.000 1.091 58 L CA 1.241 56.068 54.840 -0.022 0.000 0.828 58 L CB -0.158 41.882 42.059 -0.033 0.000 0.973 58 L HN 0.037 8.267 8.230 -0.000 0.000 0.461 59 A N -0.418 122.381 122.820 -0.035 0.000 2.292 59 A HA -0.192 4.128 4.320 -0.000 0.000 0.209 59 A C 1.947 179.517 177.584 -0.022 0.000 1.209 59 A CA 1.272 53.286 52.037 -0.038 0.000 0.746 59 A CB -0.768 18.215 19.000 -0.029 0.000 0.764 59 A HN 0.557 8.707 8.150 -0.000 0.000 0.492 60 E N -0.059 120.135 120.200 -0.011 0.000 2.418 60 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 60 E C 1.449 178.061 176.600 0.021 0.000 1.026 60 E CA 0.959 57.360 56.400 0.003 0.000 0.862 60 E CB -0.009 29.695 29.700 0.006 0.000 0.799 60 E HN 0.509 8.869 8.360 -0.000 0.000 0.518 61 R N -0.988 119.532 120.500 0.033 0.000 2.476 61 R HA 0.294 4.634 4.340 -0.000 0.000 0.276 61 R C 1.093 177.455 176.300 0.104 0.000 0.941 61 R CA 0.081 56.255 56.100 0.125 0.000 1.088 61 R CB 0.578 31.074 30.300 0.326 0.000 1.216 61 R HN -0.171 8.099 8.270 -0.000 0.000 0.533 62 K N -0.843 119.550 120.400 -0.012 0.000 2.438 62 K HA 0.404 4.724 4.320 -0.000 0.000 0.206 62 K C 0.490 177.081 176.600 -0.014 0.000 1.081 62 K CA 0.470 56.737 56.287 -0.034 0.000 1.053 62 K CB 1.622 34.059 32.500 -0.105 0.000 0.908 62 K HN 0.117 8.367 8.250 -0.000 0.000 0.556 63 A N -0.013 122.802 122.820 -0.008 0.000 2.140 63 A HA 0.152 4.472 4.320 -0.000 0.000 0.199 63 A C 1.165 178.745 177.584 -0.008 0.000 1.416 63 A CA 0.052 52.083 52.037 -0.009 0.000 1.018 63 A CB 0.418 19.410 19.000 -0.013 0.000 1.117 63 A HN 0.000 8.150 8.150 -0.000 0.000 0.480 64 E N -0.140 120.057 120.200 -0.005 0.000 2.476 64 E HA 0.299 4.649 4.350 -0.000 0.000 0.199 64 E C 1.443 178.027 176.600 -0.026 0.000 1.021 64 E CA 0.815 57.206 56.400 -0.014 0.000 0.907 64 E CB 0.579 30.273 29.700 -0.011 0.000 0.974 64 E HN 0.511 8.871 8.360 -0.000 0.000 0.489 65 A N 0.658 123.471 122.820 -0.012 0.000 2.197 65 A HA 0.058 4.378 4.320 -0.000 0.000 0.210 65 A C 1.690 179.258 177.584 -0.026 0.000 1.180 65 A CA 0.179 52.196 52.037 -0.033 0.000 0.846 65 A CB 0.280 19.299 19.000 0.031 0.000 0.884 65 A HN -0.104 8.046 8.150 -0.000 0.000 0.487 66 E N 0.204 120.399 120.200 -0.007 0.000 2.478 66 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 66 E C 0.921 177.514 176.600 -0.012 0.000 1.045 66 E CA 0.305 56.703 56.400 -0.004 0.000 0.868 66 E CB 0.079 29.780 29.700 0.001 0.000 0.885 66 E HN 0.547 8.907 8.360 -0.000 0.000 0.505 67 R N 0.039 120.526 120.500 -0.021 0.000 2.507 67 R HA 0.189 4.529 4.340 -0.000 0.000 0.298 67 R C 1.361 177.643 176.300 -0.029 0.000 0.999 67 R CA -0.057 56.031 56.100 -0.020 0.000 1.082 67 R CB 0.425 30.714 30.300 -0.018 0.000 1.246 67 R HN -0.046 8.224 8.270 -0.000 0.000 0.553 68 L N -0.349 120.848 121.223 -0.045 0.000 2.749 68 L HA 0.239 4.579 4.340 -0.000 0.000 0.242 68 L C 1.738 178.585 176.870 -0.037 0.000 1.103 68 L CA 0.970 55.771 54.840 -0.065 0.000 0.906 68 L CB 0.296 42.265 42.059 -0.151 0.000 1.228 68 L HN -0.125 8.105 8.230 -0.000 0.000 0.517 69 K N -0.637 119.749 120.400 -0.023 0.000 2.128 69 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 69 K C 1.443 178.048 176.600 0.008 0.000 1.050 69 K CA 0.661 56.950 56.287 0.002 0.000 0.966 69 K CB 0.176 32.680 32.500 0.007 0.000 0.759 69 K HN 0.122 8.372 8.250 -0.000 0.000 0.454 70 E N 1.054 121.254 120.200 0.000 0.000 2.331 70 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 70 E C 1.849 178.450 176.600 0.001 0.000 1.008 70 E CA 1.276 57.676 56.400 0.001 0.000 0.843 70 E CB -0.034 29.664 29.700 -0.004 0.000 0.761 70 E HN 0.643 9.003 8.360 -0.000 0.000 0.507 71 I N -4.224 116.348 120.570 0.003 0.000 3.534 71 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 71 I C 1.662 177.794 176.117 0.025 0.000 1.136 71 I CA -0.329 60.974 61.300 0.005 0.000 1.475 71 I CB -0.272 37.726 38.000 -0.003 0.000 1.526 71 I HN -0.172 8.038 8.210 -0.000 0.000 0.454 72 L N 1.991 123.237 121.223 0.039 0.000 2.642 72 L HA -0.035 4.305 4.340 -0.000 0.000 0.236 72 L C 2.053 178.967 176.870 0.073 0.000 1.169 72 L CA 1.520 56.404 54.840 0.072 0.000 0.851 72 L CB -1.343 40.768 42.059 0.087 0.000 0.968 72 L HN 0.574 8.804 8.230 -0.000 0.000 0.453 73 E N -0.372 119.859 120.200 0.052 0.000 2.494 73 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 73 E C 0.888 177.515 176.600 0.045 0.000 1.074 73 E CA 0.255 56.685 56.400 0.051 0.000 0.867 73 E CB 0.323 30.046 29.700 0.039 0.000 0.924 73 E HN 0.568 8.928 8.360 -0.000 0.000 0.502 74 N N -1.247 117.481 118.700 0.047 0.000 2.372 74 N HA 0.081 4.821 4.740 -0.000 0.000 0.242 74 N C -0.832 174.712 175.510 0.058 0.000 1.124 74 N CA -0.329 52.746 53.050 0.041 0.000 0.824 74 N CB 0.349 38.851 38.487 0.025 0.000 1.468 74 N HN -0.062 8.318 8.380 -0.000 0.000 0.470 75 L N 2.984 124.253 121.223 0.078 0.000 2.774 75 L HA 0.013 4.353 4.340 -0.000 0.000 0.279 75 L C 1.577 178.527 176.870 0.134 0.000 1.137 75 L CA 0.532 55.457 54.840 0.142 0.000 1.021 75 L CB -0.764 41.430 42.059 0.224 0.000 1.366 75 L HN 0.418 8.648 8.230 -0.000 0.000 0.471 76 T N -0.366 114.251 114.554 0.104 0.000 2.881 76 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 76 T C 1.631 176.357 174.700 0.044 0.000 1.068 76 T CA 1.031 63.170 62.100 0.065 0.000 1.131 76 T CB -0.087 68.808 68.868 0.046 0.000 0.871 76 T HN 0.496 8.736 8.240 -0.000 0.000 0.479 77 L N -1.003 120.252 121.223 0.052 0.000 3.461 77 L HA -0.309 4.031 4.340 -0.000 0.000 0.094 77 L C 0.619 177.458 176.870 -0.052 0.000 4.424 77 L CA 1.786 56.587 54.840 -0.065 0.000 0.523 77 L CB -2.819 39.181 42.059 -0.099 0.000 3.542 77 L HN 0.575 8.805 8.230 -0.000 0.000 0.792 78 T N 0.619 115.154 114.554 -0.033 0.000 0.548 78 T HA -0.099 4.251 4.350 -0.000 0.000 0.773 78 T C -0.567 174.106 174.700 -0.046 0.000 0.992 78 T CA 0.522 62.601 62.100 -0.035 0.000 4.072 78 T CB -0.101 68.752 68.868 -0.026 0.000 2.300 78 T HN 0.327 8.567 8.240 -0.000 0.000 0.397 79 I N 5.724 126.268 120.570 -0.044 0.000 2.433 79 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 79 I C -1.915 174.177 176.117 -0.041 0.000 1.001 79 I CA -2.595 58.680 61.300 -0.042 0.000 1.119 79 I CB 2.141 40.120 38.000 -0.035 0.000 1.289 79 I HN 0.358 8.568 8.210 -0.000 0.000 0.438 80 P HA 0.092 4.512 4.420 -0.000 0.000 0.263 80 P C 0.862 178.145 177.300 -0.029 0.000 1.601 80 P CA 0.083 63.165 63.100 -0.030 0.000 1.161 80 P CB 0.668 32.356 31.700 -0.020 0.000 1.730 81 V N 3.834 123.721 119.914 -0.045 0.000 2.259 81 V HA -0.112 4.008 4.120 -0.000 0.000 0.229 81 V C 1.291 177.361 176.094 -0.040 0.000 1.012 81 V CA 1.349 63.618 62.300 -0.052 0.000 0.995 81 V CB -1.048 30.722 31.823 -0.088 0.000 0.645 81 V HN 0.716 8.906 8.190 -0.000 0.000 0.468 82 R N -0.845 119.610 120.500 -0.075 0.000 3.580 82 R HA 0.305 4.645 4.340 -0.000 0.000 0.283 82 R C -1.186 174.965 176.300 -0.250 0.000 0.759 82 R CA 0.510 56.589 56.100 -0.035 0.000 1.010 82 R CB -1.162 29.186 30.300 0.080 0.000 1.527 82 R HN 0.900 9.170 8.270 -0.000 0.000 0.462 83 A N 1.445 124.089 122.820 -0.294 0.000 2.610 83 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 83 A C -0.376 177.101 177.584 -0.179 0.000 1.086 83 A CA -0.235 51.402 52.037 -0.666 0.000 0.677 83 A CB 1.666 20.280 19.000 -0.642 0.000 1.278 83 A HN 0.677 8.827 8.150 -0.000 0.000 0.414 84 G N 0.208 108.980 108.800 -0.047 0.000 3.286 84 G HA2 0.502 4.462 3.960 -0.000 0.000 0.303 84 G HA3 0.502 4.462 3.960 -0.000 0.000 0.303 84 G C 0.257 175.164 174.900 0.012 0.000 0.974 84 G CA 1.003 46.150 45.100 0.078 0.000 1.635 84 G HN 1.544 9.834 8.290 -0.000 0.000 0.535 85 E N 0.407 120.590 120.200 -0.027 0.000 3.819 85 E HA -0.303 4.047 4.350 -0.000 0.000 0.185 85 E C 1.780 178.348 176.600 -0.053 0.000 1.099 85 E CA 3.188 59.569 56.400 -0.030 0.000 2.416 85 E CB -1.409 28.286 29.700 -0.007 0.000 1.717 85 E HN 0.702 9.062 8.360 -0.000 0.000 0.459 86 T N -1.335 113.192 114.554 -0.045 0.000 3.608 86 T HA 0.322 4.672 4.350 -0.000 0.000 0.213 86 T C 0.928 175.583 174.700 -0.076 0.000 0.897 86 T CA 0.594 62.664 62.100 -0.050 0.000 1.533 86 T CB -0.486 68.369 68.868 -0.021 0.000 1.504 86 T HN 0.395 8.635 8.240 -0.000 0.000 0.446 87 K N 1.283 121.652 120.400 -0.052 0.000 2.524 87 K HA 0.211 4.531 4.320 -0.000 0.000 0.279 87 K C -0.249 176.236 176.600 -0.191 0.000 0.993 87 K CA -0.041 56.209 56.287 -0.062 0.000 1.030 87 K CB -0.188 32.314 32.500 0.004 0.000 0.891 87 K HN 0.395 8.645 8.250 -0.000 0.000 0.488 88 I N 3.562 124.009 120.570 -0.205 0.000 3.223 88 I HA 0.081 4.251 4.170 -0.000 0.000 0.317 88 I C 0.199 176.161 176.117 -0.258 0.000 1.050 88 I CA -0.712 60.352 61.300 -0.394 0.000 1.069 88 I CB 0.709 38.586 38.000 -0.205 0.000 1.406 88 I HN 0.691 8.901 8.210 -0.000 0.000 0.596 89 Y N 0.739 121.041 120.300 0.002 0.000 2.720 89 Y HA 0.528 5.078 4.550 -0.000 0.000 0.277 89 Y C 0.737 176.639 175.900 0.002 0.000 1.144 89 Y CA -0.571 57.530 58.100 0.002 0.000 1.221 89 Y CB 0.516 38.975 38.460 -0.001 0.000 1.163 89 Y HN 0.647 8.927 8.280 -0.000 0.000 0.537 90 G N -0.177 108.676 108.800 0.089 0.000 2.322 90 G HA2 0.285 4.245 3.960 -0.000 0.000 0.295 90 G HA3 0.285 4.245 3.960 -0.000 0.000 0.295 90 G C -0.854 174.062 174.900 0.026 0.000 1.369 90 G CA -0.400 44.734 45.100 0.058 0.000 0.821 90 G HN 0.097 8.387 8.290 -0.000 0.000 0.536 91 S N -2.092 113.620 115.700 0.021 0.000 2.397 91 S HA 0.703 5.173 4.470 -0.000 0.000 0.261 91 S C 0.384 174.991 174.600 0.011 0.000 1.187 91 S CA 0.289 58.497 58.200 0.014 0.000 1.023 91 S CB 1.331 64.536 63.200 0.008 0.000 1.103 91 S HN 2.040 10.350 8.310 -0.000 0.000 0.474 92 V N 1.079 120.998 119.914 0.009 0.000 5.014 92 V HA 0.221 4.341 4.120 -0.000 0.000 0.822 92 V C 0.370 176.463 176.094 -0.001 0.000 2.349 92 V CA 0.307 62.613 62.300 0.009 0.000 3.839 92 V CB -0.363 31.477 31.823 0.028 0.000 0.868 92 V HN 1.305 9.495 8.190 -0.000 0.000 0.659 93 T N -1.059 113.490 114.554 -0.008 0.000 2.600 93 T HA 0.375 4.725 4.350 -0.000 0.000 0.369 93 T C 1.664 176.349 174.700 -0.025 0.000 1.055 93 T CA 0.747 62.835 62.100 -0.020 0.000 1.051 93 T CB 0.678 69.535 68.868 -0.018 0.000 1.106 93 T HN 1.017 9.257 8.240 -0.000 0.000 0.524 94 A N 0.634 123.433 122.820 -0.036 0.000 1.873 94 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 94 A C 2.327 179.899 177.584 -0.021 0.000 1.186 94 A CA 1.481 53.493 52.037 -0.040 0.000 0.616 94 A CB -0.923 18.044 19.000 -0.055 0.000 0.823 94 A HN 0.881 9.031 8.150 -0.000 0.000 0.442 95 K N -0.083 120.309 120.400 -0.015 0.000 2.520 95 K HA -0.149 4.171 4.320 -0.000 0.000 0.197 95 K C 0.655 177.252 176.600 -0.005 0.000 1.044 95 K CA 1.264 57.547 56.287 -0.006 0.000 0.938 95 K CB -0.152 32.346 32.500 -0.004 0.000 0.767 95 K HN 0.602 8.852 8.250 -0.000 0.000 0.481 96 D N 0.387 120.782 120.400 -0.009 0.000 2.735 96 D HA 0.037 4.677 4.640 -0.000 0.000 0.267 96 D C 2.064 178.357 176.300 -0.012 0.000 1.081 96 D CA 0.435 54.431 54.000 -0.008 0.000 0.980 96 D CB -0.114 40.683 40.800 -0.006 0.000 1.129 96 D HN 0.035 8.405 8.370 -0.000 0.000 0.459 97 I N 2.299 122.860 120.570 -0.014 0.000 2.039 97 I HA -0.293 3.877 4.170 -0.000 0.000 0.233 97 I C 2.804 178.913 176.117 -0.013 0.000 1.040 97 I CA 1.408 62.697 61.300 -0.017 0.000 1.308 97 I CB -0.574 37.412 38.000 -0.023 0.000 1.035 97 I HN -0.085 8.125 8.210 -0.000 0.000 0.392 98 A N 0.478 123.295 122.820 -0.007 0.000 1.915 98 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 98 A C 2.365 179.955 177.584 0.009 0.000 1.198 98 A CA 2.431 54.475 52.037 0.013 0.000 0.647 98 A CB -0.912 18.098 19.000 0.017 0.000 0.825 98 A HN 0.623 8.773 8.150 -0.000 0.000 0.456 99 E N 0.128 120.329 120.200 0.002 0.000 2.110 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 99 E C 1.928 178.523 176.600 -0.008 0.000 0.988 99 E CA 1.415 57.815 56.400 0.000 0.000 0.804 99 E CB -0.276 29.423 29.700 -0.001 0.000 0.745 99 E HN 0.518 8.878 8.360 -0.000 0.000 0.458 100 A N 0.565 123.373 122.820 -0.019 0.000 2.178 100 A HA 0.040 4.360 4.320 -0.000 0.000 0.211 100 A C 1.908 179.454 177.584 -0.062 0.000 1.157 100 A CA 0.302 52.318 52.037 -0.036 0.000 0.780 100 A CB -0.099 18.878 19.000 -0.039 0.000 0.828 100 A HN 0.318 8.468 8.150 -0.000 0.000 0.476 101 L N -0.888 120.309 121.223 -0.045 0.000 2.249 101 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 101 L C 1.923 178.789 176.870 -0.007 0.000 1.090 101 L CA 2.156 56.965 54.840 -0.052 0.000 0.802 101 L CB -0.554 41.502 42.059 -0.006 0.000 0.947 101 L HN 0.161 8.391 8.230 -0.000 0.000 0.453 102 S N -0.551 115.155 115.700 0.011 0.000 2.522 102 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 102 S C 1.791 176.406 174.600 0.025 0.000 0.986 102 S CA 0.570 58.788 58.200 0.028 0.000 0.929 102 S CB 0.021 63.237 63.200 0.027 0.000 0.769 102 S HN 0.365 8.675 8.310 -0.000 0.000 0.529 103 R N 0.838 121.342 120.500 0.006 0.000 2.119 103 R HA 0.262 4.602 4.340 -0.000 0.000 0.202 103 R C 2.232 178.537 176.300 0.008 0.000 1.114 103 R CA 0.475 56.580 56.100 0.008 0.000 1.089 103 R CB -0.640 29.659 30.300 -0.001 0.000 1.000 103 R HN 0.268 8.538 8.270 -0.000 0.000 0.487 104 Q N -0.363 119.410 119.800 -0.045 0.000 2.234 104 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 104 Q C 0.613 176.647 176.000 0.057 0.000 0.980 104 Q CA 1.834 57.588 55.803 -0.082 0.000 0.869 104 Q CB 0.127 28.707 28.738 -0.263 0.000 0.912 104 Q HN 0.601 8.871 8.270 -0.000 0.000 0.436 105 H N -3.584 115.494 119.070 0.013 0.000 3.436 105 H HA 0.261 4.817 4.556 -0.000 0.000 0.244 105 H C 0.215 175.550 175.328 0.012 0.000 1.009 105 H CA -0.042 56.014 56.048 0.012 0.000 1.129 105 H CB 1.587 31.358 29.762 0.015 0.000 1.473 105 H HN 0.300 8.580 8.280 -0.000 0.000 0.510 106 G N 1.863 110.740 108.800 0.129 0.000 2.520 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 106 G C -0.573 174.369 174.900 0.069 0.000 1.140 106 G CA 0.189 45.335 45.100 0.076 0.000 1.012 106 G HN 0.180 8.470 8.290 -0.000 0.000 0.511 107 V N -0.212 119.746 119.914 0.072 0.000 2.919 107 V HA 0.766 4.886 4.120 -0.000 0.000 0.316 107 V C 0.755 176.880 176.094 0.051 0.000 1.077 107 V CA -0.527 61.810 62.300 0.062 0.000 0.977 107 V CB 2.154 34.027 31.823 0.083 0.000 1.039 107 V HN 0.394 8.584 8.190 -0.000 0.000 0.441 108 T N 4.132 118.711 114.554 0.041 0.000 2.728 108 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 108 T C -0.514 174.228 174.700 0.070 0.000 0.940 108 T CA 0.149 62.273 62.100 0.041 0.000 1.013 108 T CB -0.026 68.855 68.868 0.022 0.000 0.912 108 T HN 0.300 8.540 8.240 -0.000 0.000 0.484 109 I N 3.000 123.625 120.570 0.093 0.000 2.465 109 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 109 I C 0.087 176.288 176.117 0.141 0.000 1.014 109 I CA -0.762 60.635 61.300 0.161 0.000 1.093 109 I CB 1.754 39.833 38.000 0.131 0.000 1.267 109 I HN 0.475 8.685 8.210 -0.000 0.000 0.431 110 D N 8.050 128.587 120.400 0.230 0.000 2.347 110 D HA 0.201 4.841 4.640 -0.000 0.000 0.235 110 D C -2.080 174.244 176.300 0.039 0.000 1.149 110 D CA -1.648 52.437 54.000 0.141 0.000 0.850 110 D CB 1.713 42.637 40.800 0.206 0.000 1.061 110 D HN 0.258 8.628 8.370 -0.000 0.000 0.487 111 P HA 0.085 4.505 4.420 -0.000 0.000 0.238 111 P C -0.262 177.016 177.300 -0.036 0.000 1.714 111 P CA 0.211 63.297 63.100 -0.025 0.000 0.908 111 P CB 0.198 31.892 31.700 -0.010 0.000 1.893 112 K N -0.328 120.038 120.400 -0.057 0.000 2.644 112 K HA 0.114 4.434 4.320 -0.000 0.000 0.156 112 K C 1.583 178.135 176.600 -0.081 0.000 1.957 112 K CA -0.354 55.901 56.287 -0.053 0.000 1.331 112 K CB 0.114 32.603 32.500 -0.018 0.000 2.145 112 K HN -0.097 8.153 8.250 -0.000 0.000 0.574 113 R N 1.777 122.225 120.500 -0.086 0.000 2.307 113 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 113 R C 1.772 177.862 176.300 -0.351 0.000 1.000 113 R CA 0.513 56.556 56.100 -0.095 0.000 1.023 113 R CB -0.298 30.111 30.300 0.182 0.000 0.908 113 R HN 0.243 8.513 8.270 -0.000 0.000 0.473 114 L N 0.848 121.797 121.223 -0.457 0.000 2.187 114 L HA 0.002 4.342 4.340 -0.000 0.000 0.213 114 L C 0.758 177.471 176.870 -0.262 0.000 1.100 114 L CA 0.899 55.445 54.840 -0.489 0.000 0.765 114 L CB -0.841 41.015 42.059 -0.339 0.000 0.904 114 L HN 0.153 8.383 8.230 -0.000 0.000 0.437 115 A N 0.602 123.318 122.820 -0.174 0.000 2.089 115 A HA -0.060 4.260 4.320 -0.000 0.000 0.260 115 A C -0.731 176.791 177.584 -0.103 0.000 1.378 115 A CA 0.169 52.139 52.037 -0.111 0.000 0.714 115 A CB -1.677 17.270 19.000 -0.089 0.000 1.180 115 A HN 0.299 8.449 8.150 -0.000 0.000 0.304 116 L N 1.369 122.536 121.223 -0.093 0.000 2.676 116 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 116 L C 0.722 177.547 176.870 -0.075 0.000 0.932 116 L CA 0.264 55.049 54.840 -0.092 0.000 0.932 116 L CB 1.194 43.193 42.059 -0.100 0.000 1.355 116 L HN 0.848 9.078 8.230 -0.000 0.000 0.421 117 E N 2.824 122.981 120.200 -0.071 0.000 2.408 117 E HA 0.042 4.392 4.350 -0.000 0.000 0.289 117 E C -0.169 176.400 176.600 -0.051 0.000 0.770 117 E CA -0.303 56.063 56.400 -0.056 0.000 1.717 117 E CB -0.085 29.584 29.700 -0.051 0.000 1.271 117 E HN 0.208 8.568 8.360 -0.000 0.000 0.567 118 K N 2.342 122.713 120.400 -0.049 0.000 2.489 118 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 118 K C -1.665 174.909 176.600 -0.043 0.000 1.000 118 K CA -1.261 55.003 56.287 -0.039 0.000 1.012 118 K CB 0.481 32.960 32.500 -0.035 0.000 0.903 118 K HN 0.270 8.520 8.250 -0.000 0.000 0.485 119 P HA -0.020 4.400 4.420 -0.000 0.000 0.279 119 P C -0.064 177.232 177.300 -0.007 0.000 1.451 119 P CA 0.125 63.212 63.100 -0.021 0.000 0.783 119 P CB -0.377 31.316 31.700 -0.013 0.000 1.490 120 I N -2.319 118.243 120.570 -0.013 0.000 9.267 120 I HA -0.311 3.859 4.170 -0.000 0.000 0.126 120 I C 0.401 176.536 176.117 0.030 0.000 1.860 120 I CA 0.741 62.053 61.300 0.020 0.000 2.054 120 I CB -0.822 37.228 38.000 0.083 0.000 3.968 120 I HN 0.051 8.261 8.210 -0.000 0.000 0.174 121 K N 1.640 122.068 120.400 0.047 0.000 3.258 121 K HA 0.331 4.651 4.320 -0.000 0.000 0.166 121 K C -1.335 175.275 176.600 0.017 0.000 1.376 121 K CA -0.010 56.291 56.287 0.022 0.000 0.690 121 K CB 0.359 32.870 32.500 0.019 0.000 1.095 121 K HN 0.540 8.790 8.250 -0.000 0.000 0.437 122 E N 0.973 121.190 120.200 0.028 0.000 2.745 122 E HA 0.150 4.500 4.350 -0.000 0.000 0.306 122 E C -0.995 175.586 176.600 -0.031 0.000 1.090 122 E CA -0.405 55.995 56.400 0.000 0.000 0.893 122 E CB 0.866 30.590 29.700 0.040 0.000 1.205 122 E HN 0.240 8.600 8.360 -0.000 0.000 0.438 123 L N 1.466 122.620 121.223 -0.115 0.000 2.444 123 L HA 0.640 4.980 4.340 -0.000 0.000 0.251 123 L C 1.261 177.922 176.870 -0.348 0.000 1.247 123 L CA 1.104 55.823 54.840 -0.202 0.000 0.825 123 L CB 0.134 42.094 42.059 -0.164 0.000 1.129 123 L HN 0.843 9.073 8.230 -0.000 0.000 0.527 124 G N -0.312 108.228 108.800 -0.433 0.000 2.361 124 G HA2 0.024 3.984 3.960 -0.000 0.000 0.331 124 G HA3 0.024 3.984 3.960 -0.000 0.000 0.331 124 G C -1.624 172.918 174.900 -0.597 0.000 1.324 124 G CA -0.862 43.917 45.100 -0.534 0.000 0.984 124 G HN 0.345 8.635 8.290 -0.000 0.000 0.586 125 E N 0.690 120.652 120.200 -0.396 0.000 2.046 125 E HA 0.387 4.737 4.350 -0.000 0.000 0.279 125 E C -0.975 175.612 176.600 -0.021 0.000 0.989 125 E CA -0.057 56.231 56.400 -0.187 0.000 0.798 125 E CB 0.707 30.366 29.700 -0.067 0.000 1.086 125 E HN 0.461 8.821 8.360 -0.000 0.000 0.399 126 Y N 1.425 121.716 120.300 -0.015 0.000 2.328 126 Y HA 0.311 4.861 4.550 0.000 0.000 0.337 126 Y C 0.531 176.423 175.900 -0.013 0.000 0.966 126 Y CA -1.159 56.931 58.100 -0.016 0.000 1.136 126 Y CB 1.571 40.017 38.460 -0.023 0.000 1.170 126 Y HN 0.120 8.400 8.280 -0.000 0.000 0.470 127 V N 5.213 125.221 119.914 0.157 0.000 2.863 127 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 127 V C 0.222 176.339 176.094 0.038 0.000 1.061 127 V CA -0.400 61.946 62.300 0.077 0.000 1.024 127 V CB 1.591 33.447 31.823 0.055 0.000 1.049 127 V HN 0.692 8.882 8.190 -0.000 0.000 0.471 128 L N 1.046 122.283 121.223 0.024 0.000 2.348 128 L HA 0.818 5.158 4.340 -0.000 0.000 0.258 128 L C -0.313 176.555 176.870 -0.004 0.000 1.208 128 L CA -0.557 54.276 54.840 -0.010 0.000 1.241 128 L CB 2.223 44.267 42.059 -0.024 0.000 1.742 128 L HN 0.665 8.895 8.230 -0.000 0.000 0.544 129 T N -1.127 113.413 114.554 -0.024 0.000 3.486 129 T HA 0.368 4.718 4.350 -0.000 0.000 0.375 129 T C -1.732 172.964 174.700 -0.006 0.000 1.459 129 T CA -0.391 61.714 62.100 0.010 0.000 1.151 129 T CB 0.563 69.431 68.868 0.000 0.000 1.336 129 T HN 0.302 8.542 8.240 -0.000 0.000 0.477 130 Y N 2.844 123.136 120.300 -0.014 0.000 2.518 130 Y HA 0.789 5.339 4.550 -0.000 0.000 0.332 130 Y C 0.560 176.434 175.900 -0.044 0.000 1.276 130 Y CA -0.601 57.485 58.100 -0.024 0.000 1.418 130 Y CB 0.915 39.365 38.460 -0.017 0.000 1.527 130 Y HN 0.477 8.757 8.280 -0.000 0.000 0.549 131 K N 1.251 121.915 120.400 0.440 0.000 2.395 131 K HA 0.538 4.858 4.320 -0.000 0.000 0.245 131 K C -2.746 173.817 176.600 -0.060 0.000 1.017 131 K CA -1.722 54.633 56.287 0.112 0.000 0.852 131 K CB 1.459 34.003 32.500 0.074 0.000 1.311 131 K HN 0.375 8.625 8.250 -0.000 0.000 0.452 132 P HA 0.291 4.711 4.420 -0.000 0.000 0.321 132 P C -0.577 176.309 177.300 -0.689 0.000 1.277 132 P CA -0.249 62.583 63.100 -0.447 0.000 0.839 132 P CB 1.073 32.493 31.700 -0.467 0.000 1.352 133 H N -3.354 115.732 119.070 0.027 0.000 1.452 133 H HA -0.215 4.341 4.556 -0.000 0.000 0.090 133 H C -2.060 173.280 175.328 0.020 0.000 1.040 133 H CA 0.357 56.416 56.048 0.019 0.000 1.901 133 H CB -3.556 26.213 29.762 0.012 0.000 2.257 133 H HN 0.280 8.560 8.280 -0.000 0.000 0.961 134 P HA 0.185 4.605 4.420 -0.000 0.000 0.262 134 P C -0.331 177.080 177.300 0.185 0.000 1.182 134 P CA 1.155 64.390 63.100 0.225 0.000 0.761 134 P CB 0.681 32.472 31.700 0.151 0.000 0.795 135 E N 2.193 122.451 120.200 0.097 0.000 2.433 135 E HA 0.721 5.071 4.350 -0.000 0.000 0.264 135 E C -1.476 175.165 176.600 0.068 0.000 0.960 135 E CA -1.227 55.216 56.400 0.072 0.000 0.866 135 E CB 0.770 30.513 29.700 0.072 0.000 1.615 135 E HN 0.104 8.464 8.360 -0.000 0.000 0.442 136 V N 0.677 120.642 119.914 0.085 0.000 2.709 136 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 136 V C -2.633 173.528 176.094 0.113 0.000 1.062 136 V CA -2.382 59.968 62.300 0.082 0.000 0.901 136 V CB 2.511 34.370 31.823 0.060 0.000 1.003 136 V HN 0.727 8.917 8.190 -0.000 0.000 0.425 137 P HA 0.451 4.871 4.420 -0.000 0.000 0.298 137 P C -0.774 176.569 177.300 0.072 0.000 1.365 137 P CA -0.273 62.869 63.100 0.070 0.000 0.835 137 P CB 0.925 32.653 31.700 0.046 0.000 0.948 138 I N 2.649 123.271 120.570 0.085 0.000 2.396 138 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 138 I C 0.962 177.116 176.117 0.061 0.000 0.999 138 I CA -0.673 60.676 61.300 0.083 0.000 1.310 138 I CB 1.339 39.406 38.000 0.111 0.000 1.404 138 I HN 0.287 8.497 8.210 -0.000 0.000 0.496 139 Q N 5.705 125.541 119.800 0.059 0.000 2.235 139 Q HA 0.519 4.859 4.340 -0.000 0.000 0.250 139 Q C -1.657 174.373 176.000 0.051 0.000 0.909 139 Q CA -0.716 55.120 55.803 0.055 0.000 0.910 139 Q CB 1.795 30.562 28.738 0.049 0.000 1.223 139 Q HN 0.536 8.806 8.270 -0.000 0.000 0.432 140 L N 3.435 124.691 121.223 0.055 0.000 2.438 140 L HA 0.505 4.845 4.340 -0.000 0.000 0.270 140 L C -1.567 175.313 176.870 0.017 0.000 0.972 140 L CA -0.236 54.626 54.840 0.038 0.000 0.831 140 L CB 1.939 44.026 42.059 0.046 0.000 1.273 140 L HN 0.588 8.818 8.230 -0.000 0.000 0.405 141 K N 3.653 124.042 120.400 -0.018 0.000 2.123 141 K HA 0.828 5.148 4.320 -0.000 0.000 0.248 141 K C -1.175 175.379 176.600 -0.078 0.000 0.969 141 K CA -0.947 55.304 56.287 -0.061 0.000 0.882 141 K CB 2.336 34.809 32.500 -0.047 0.000 1.080 141 K HN 0.460 8.710 8.250 -0.000 0.000 0.441 142 V N -1.187 118.654 119.914 -0.122 0.000 2.439 142 V HA 0.321 4.441 4.120 -0.000 0.000 0.277 142 V C -0.138 175.890 176.094 -0.109 0.000 1.008 142 V CA -0.771 61.463 62.300 -0.111 0.000 0.846 142 V CB 0.997 32.740 31.823 -0.133 0.000 1.031 142 V HN 0.742 8.932 8.190 -0.000 0.000 0.441 143 S N 3.421 119.075 115.700 -0.078 0.000 2.481 143 S HA 0.893 5.363 4.470 -0.000 0.000 0.267 143 S C 0.415 174.976 174.600 -0.065 0.000 1.174 143 S CA 0.479 58.638 58.200 -0.067 0.000 1.027 143 S CB 1.678 64.850 63.200 -0.047 0.000 1.117 143 S HN 1.886 10.196 8.310 -0.000 0.000 0.495 144 V N -3.182 116.703 119.914 -0.048 0.000 3.680 144 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 144 V C 0.035 176.118 176.094 -0.019 0.000 1.541 144 V CA -0.461 61.814 62.300 -0.041 0.000 0.938 144 V CB -0.161 31.632 31.823 -0.049 0.000 1.087 144 V HN 1.016 9.206 8.190 -0.000 0.000 0.480 145 V N -1.273 118.638 119.914 -0.006 0.000 3.729 145 V HA 0.285 4.405 4.120 -0.000 0.000 0.531 145 V C 0.089 176.189 176.094 0.010 0.000 0.682 145 V CA 1.043 63.346 62.300 0.005 0.000 2.092 145 V CB -1.585 30.238 31.823 -0.001 0.000 2.495 145 V HN 3.048 11.238 8.190 -0.000 0.000 0.517 146 A N 0.000 122.827 122.820 0.012 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 8.150 8.150 -0.000 0.000 0.486