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 1qx5_1_T DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMT 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 Q N 0.617 120.414 119.800 -0.006 0.000 2.260 3 Q HA 0.589 4.930 4.340 0.002 0.000 0.238 3 Q C 0.050 176.048 176.000 -0.003 0.000 0.948 3 Q CA -0.627 55.172 55.803 -0.006 0.000 0.895 3 Q CB 0.923 29.655 28.738 -0.011 0.000 1.218 3 Q HN 0.430 8.700 8.270 -0.000 0.000 0.470 4 L N 2.428 123.654 121.223 0.004 0.000 2.584 4 L HA 0.073 4.414 4.340 0.002 0.000 0.272 4 L C 0.803 177.655 176.870 -0.029 0.000 1.195 4 L CA -0.207 54.632 54.840 -0.002 0.000 0.920 4 L CB -0.351 41.728 42.059 0.035 0.000 1.173 4 L HN 0.902 9.132 8.230 -0.000 0.000 0.489 5 T N -0.704 113.819 114.554 -0.051 0.000 2.681 5 T HA 0.046 4.397 4.350 0.002 0.000 0.333 5 T C 1.067 175.731 174.700 -0.060 0.000 1.049 5 T CA -0.573 61.498 62.100 -0.049 0.000 1.002 5 T CB 0.931 69.768 68.868 -0.052 0.000 1.161 5 T HN 0.525 8.765 8.240 -0.000 0.000 0.519 6 E N 0.352 120.523 120.200 -0.048 0.000 2.107 6 E HA -0.073 4.278 4.350 0.002 0.000 0.191 6 E C 2.236 178.796 176.600 -0.066 0.000 0.982 6 E CA 1.089 57.463 56.400 -0.042 0.000 0.809 6 E CB -0.254 29.429 29.700 -0.027 0.000 0.756 6 E HN 0.758 9.118 8.360 -0.000 0.000 0.459 7 E N 0.922 121.074 120.200 -0.080 0.000 2.058 7 E HA -0.208 4.143 4.350 0.002 0.000 0.194 7 E C 2.233 178.730 176.600 -0.172 0.000 0.997 7 E CA 1.077 57.418 56.400 -0.097 0.000 0.801 7 E CB -0.082 29.568 29.700 -0.084 0.000 0.746 7 E HN 0.303 8.663 8.360 -0.000 0.000 0.450 8 Q N 0.582 120.229 119.800 -0.254 0.000 1.975 8 Q HA -0.187 4.154 4.340 0.002 0.000 0.205 8 Q C 2.437 178.077 176.000 -0.601 0.000 0.990 8 Q CA 1.409 56.878 55.803 -0.556 0.000 0.845 8 Q CB -0.339 28.068 28.738 -0.552 0.000 0.913 8 Q HN 0.319 8.589 8.270 -0.000 0.000 0.420 9 I N 1.039 121.443 120.570 -0.277 0.000 2.143 9 I HA -0.387 3.784 4.170 0.002 0.000 0.245 9 I C 2.513 178.666 176.117 0.060 0.000 1.068 9 I CA 1.352 62.645 61.300 -0.012 0.000 1.326 9 I CB -0.608 37.422 38.000 0.050 0.000 1.028 9 I HN 0.248 8.458 8.210 -0.000 0.000 0.412 10 A N 0.032 122.842 122.820 -0.018 0.000 1.883 10 A HA -0.283 4.038 4.320 0.002 0.000 0.217 10 A C 2.335 179.933 177.584 0.023 0.000 1.186 10 A CA 2.063 54.102 52.037 0.004 0.000 0.624 10 A CB -0.716 18.269 19.000 -0.025 0.000 0.822 10 A HN 0.535 8.685 8.150 -0.000 0.000 0.444 11 E N -0.735 119.443 120.200 -0.036 0.000 2.038 11 E HA -0.188 4.163 4.350 0.002 0.000 0.195 11 E C 1.850 178.591 176.600 0.235 0.000 1.000 11 E CA 1.352 57.767 56.400 0.026 0.000 0.803 11 E CB -0.318 29.341 29.700 -0.068 0.000 0.750 11 E HN 0.719 9.079 8.360 -0.000 0.000 0.448 12 F N 0.635 120.713 119.950 0.212 0.000 2.161 12 F HA -0.225 4.303 4.527 0.001 0.000 0.300 12 F C 2.716 178.799 175.800 0.471 0.000 1.089 12 F CA 0.433 58.666 58.000 0.388 0.000 1.282 12 F CB -0.100 39.115 39.000 0.358 0.000 1.010 12 F HN 0.037 8.337 8.300 -0.000 0.000 0.485 13 K N 1.277 121.949 120.400 0.454 0.000 2.025 13 K HA -0.197 4.124 4.320 0.002 0.000 0.207 13 K C 1.845 178.481 176.600 0.060 0.000 1.049 13 K CA 1.473 57.803 56.287 0.071 0.000 0.933 13 K CB -0.438 32.007 32.500 -0.092 0.000 0.714 13 K HN 0.298 8.548 8.250 -0.000 0.000 0.438 14 E N -0.171 120.082 120.200 0.089 0.000 2.058 14 E HA -0.180 4.171 4.350 0.002 0.000 0.194 14 E C 1.820 178.444 176.600 0.041 0.000 0.997 14 E CA 1.298 57.719 56.400 0.034 0.000 0.801 14 E CB -0.111 29.603 29.700 0.023 0.000 0.746 14 E HN 0.341 8.701 8.360 -0.000 0.000 0.450 15 A N 0.603 123.511 122.820 0.148 0.000 1.865 15 A HA -0.214 4.107 4.320 0.002 0.000 0.217 15 A C 2.075 179.719 177.584 0.101 0.000 1.191 15 A CA 1.531 53.650 52.037 0.137 0.000 0.623 15 A CB -1.070 18.120 19.000 0.316 0.000 0.826 15 A HN 0.520 8.670 8.150 -0.000 0.000 0.444 16 F N 0.571 120.551 119.950 0.050 0.000 2.126 16 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 16 F C 2.788 178.528 175.800 -0.100 0.000 1.096 16 F CA 1.879 59.844 58.000 -0.058 0.000 1.255 16 F CB -0.106 38.906 39.000 0.019 0.000 0.997 16 F HN 0.258 8.558 8.300 -0.000 0.000 0.479 17 S N 0.132 115.937 115.700 0.176 0.000 2.402 17 S HA -0.139 4.332 4.470 0.002 0.000 0.229 17 S C 2.077 176.617 174.600 -0.099 0.000 1.021 17 S CA 1.088 59.317 58.200 0.048 0.000 0.974 17 S CB -0.450 62.735 63.200 -0.025 0.000 0.800 17 S HN 0.448 8.758 8.310 -0.000 0.000 0.484 18 L N -0.265 120.810 121.223 -0.245 0.000 1.994 18 L HA -0.023 4.318 4.340 0.002 0.000 0.208 18 L C 1.091 177.657 176.870 -0.505 0.000 1.071 18 L CA 1.258 55.812 54.840 -0.478 0.000 0.745 18 L CB -0.328 41.215 42.059 -0.860 0.000 0.892 18 L HN 0.352 8.582 8.230 -0.000 0.000 0.431 19 F N -1.059 118.833 119.950 -0.097 0.000 2.701 19 F HA 0.125 4.652 4.527 0.000 0.000 0.295 19 F C 0.305 175.986 175.800 -0.198 0.000 1.165 19 F CA -0.629 57.288 58.000 -0.138 0.000 1.399 19 F CB -0.464 38.435 39.000 -0.168 0.000 0.996 19 F HN -0.019 8.281 8.300 -0.000 0.000 0.513 20 D N 0.080 120.437 120.400 -0.073 0.000 2.551 20 D HA 0.177 4.818 4.640 0.002 0.000 0.294 20 D C 1.121 177.412 176.300 -0.015 0.000 1.201 20 D CA -0.056 53.901 54.000 -0.072 0.000 0.941 20 D CB 0.358 41.146 40.800 -0.021 0.000 0.995 20 D HN 0.031 8.401 8.370 -0.000 0.000 0.502 21 K N 0.530 120.927 120.400 -0.005 0.000 2.074 21 K HA -0.163 4.158 4.320 0.002 0.000 0.209 21 K C 1.057 177.661 176.600 0.007 0.000 1.048 21 K CA 1.462 57.751 56.287 0.003 0.000 0.926 21 K CB 0.116 32.621 32.500 0.008 0.000 0.713 21 K HN 0.439 8.689 8.250 -0.000 0.000 0.444 22 D N -0.317 120.091 120.400 0.012 0.000 2.104 22 D HA -0.134 4.507 4.640 0.002 0.000 0.194 22 D C 1.244 177.559 176.300 0.024 0.000 0.994 22 D CA 1.694 55.706 54.000 0.020 0.000 0.830 22 D CB -0.302 40.515 40.800 0.028 0.000 0.959 22 D HN 0.437 8.807 8.370 -0.000 0.000 0.452 23 G N 1.768 110.589 108.800 0.036 0.000 2.248 23 G HA2 -0.193 3.768 3.960 0.002 0.000 0.252 23 G HA3 -0.193 3.768 3.960 0.002 0.000 0.252 23 G C 0.212 175.137 174.900 0.042 0.000 1.085 23 G CA 0.627 45.748 45.100 0.034 0.000 0.845 23 G HN 0.472 8.762 8.290 -0.000 0.000 0.494 24 D N -1.633 118.808 120.400 0.068 0.000 2.502 24 D HA 0.336 4.977 4.640 0.002 0.000 0.232 24 D C 1.543 177.901 176.300 0.098 0.000 1.137 24 D CA 0.612 54.651 54.000 0.066 0.000 0.827 24 D CB -0.074 40.761 40.800 0.059 0.000 1.141 24 D HN 1.570 9.940 8.370 -0.000 0.000 0.517 25 G N 1.176 110.076 108.800 0.168 0.000 2.134 25 G HA2 -0.179 3.782 3.960 0.002 0.000 0.209 25 G HA3 -0.179 3.782 3.960 0.002 0.000 0.209 25 G C 0.199 175.306 174.900 0.345 0.000 0.993 25 G CA 0.232 45.466 45.100 0.224 0.000 0.669 25 G HN 0.759 9.049 8.290 -0.000 0.000 0.519 26 T N -1.187 113.551 114.554 0.306 0.000 2.815 26 T HA 0.761 5.112 4.350 0.002 0.000 0.289 26 T C -0.019 174.764 174.700 0.139 0.000 1.000 26 T CA -0.797 61.448 62.100 0.242 0.000 0.958 26 T CB 2.356 71.302 68.868 0.130 0.000 0.944 26 T HN 0.429 8.669 8.240 -0.000 0.000 0.442 27 I N 2.264 122.875 120.570 0.069 0.000 3.223 27 I HA 0.547 4.718 4.170 0.002 0.000 0.317 27 I C 0.646 176.715 176.117 -0.080 0.000 1.050 27 I CA -0.287 60.907 61.300 -0.177 0.000 1.069 27 I CB 1.900 39.592 38.000 -0.513 0.000 1.406 27 I HN 0.778 8.988 8.210 -0.000 0.000 0.596 28 T N 1.004 115.492 114.554 -0.109 0.000 2.902 28 T HA 0.132 4.483 4.350 0.002 0.000 0.283 28 T C 1.085 175.745 174.700 -0.067 0.000 1.009 28 T CA -0.008 62.053 62.100 -0.065 0.000 1.051 28 T CB 1.441 70.272 68.868 -0.062 0.000 0.999 28 T HN 0.768 9.008 8.240 -0.000 0.000 0.474 29 T N 1.551 116.082 114.554 -0.038 0.000 2.680 29 T HA -0.212 4.139 4.350 0.002 0.000 0.268 29 T C 1.763 176.434 174.700 -0.047 0.000 1.033 29 T CA 1.886 63.968 62.100 -0.030 0.000 1.152 29 T CB -0.175 68.683 68.868 -0.018 0.000 0.859 29 T HN 0.574 8.814 8.240 -0.000 0.000 0.452 30 K N -0.396 119.968 120.400 -0.060 0.000 2.242 30 K HA 0.121 4.442 4.320 0.002 0.000 0.200 30 K C 2.253 178.785 176.600 -0.113 0.000 1.050 30 K CA 0.553 56.796 56.287 -0.074 0.000 0.981 30 K CB 0.069 32.530 32.500 -0.065 0.000 0.795 30 K HN 0.430 8.680 8.250 -0.000 0.000 0.477 31 E N 0.843 120.966 120.200 -0.127 0.000 2.331 31 E HA -0.211 4.140 4.350 0.002 0.000 0.199 31 E C 1.712 178.178 176.600 -0.223 0.000 1.008 31 E CA 0.641 56.934 56.400 -0.178 0.000 0.843 31 E CB -0.033 29.573 29.700 -0.157 0.000 0.761 31 E HN 0.199 8.559 8.360 -0.000 0.000 0.507 32 L N 0.092 121.206 121.223 -0.181 0.000 2.093 32 L HA -0.019 4.322 4.340 0.002 0.000 0.208 32 L C 2.095 178.888 176.870 -0.127 0.000 1.085 32 L CA 2.187 56.927 54.840 -0.168 0.000 0.755 32 L CB -0.845 41.168 42.059 -0.078 0.000 0.904 32 L HN 0.024 8.254 8.230 -0.000 0.000 0.435 33 G N -1.325 107.404 108.800 -0.119 0.000 2.421 33 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 33 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 33 G C 1.405 176.204 174.900 -0.169 0.000 1.171 33 G CA 1.213 46.249 45.100 -0.106 0.000 0.775 33 G HN 0.446 8.736 8.290 -0.000 0.000 0.543 34 T N 0.979 115.365 114.554 -0.279 0.000 2.684 34 T HA -0.153 4.198 4.350 0.002 0.000 0.267 34 T C 2.538 176.908 174.700 -0.551 0.000 1.036 34 T CA 1.479 63.269 62.100 -0.517 0.000 1.148 34 T CB -0.383 68.029 68.868 -0.759 0.000 0.863 34 T HN 0.072 8.312 8.240 -0.000 0.000 0.436 35 V N 1.589 121.310 119.914 -0.320 0.000 2.295 35 V HA -0.163 3.958 4.120 0.002 0.000 0.246 35 V C 2.651 178.792 176.094 0.080 0.000 1.049 35 V CA 1.363 63.687 62.300 0.039 0.000 1.024 35 V CB -0.604 31.191 31.823 -0.048 0.000 0.648 35 V HN 0.408 8.598 8.190 -0.000 0.000 0.447 36 M N 0.546 120.161 119.600 0.025 0.000 2.144 36 M HA -0.193 4.288 4.480 0.002 0.000 0.260 36 M C 2.288 178.620 176.300 0.054 0.000 1.067 36 M CA 1.927 57.267 55.300 0.067 0.000 1.095 36 M CB -1.032 31.590 32.600 0.037 0.000 1.365 36 M HN 0.525 8.815 8.290 -0.000 0.000 0.406 37 R N -0.955 119.547 120.500 0.003 0.000 2.276 37 R HA 0.094 4.435 4.340 0.002 0.000 0.196 37 R C 1.788 178.118 176.300 0.049 0.000 0.961 37 R CA 1.155 57.261 56.100 0.010 0.000 1.024 37 R CB -0.680 29.602 30.300 -0.030 0.000 0.940 37 R HN 0.370 8.640 8.270 -0.000 0.000 0.480 38 S N 0.652 116.409 115.700 0.096 0.000 2.603 38 S HA 0.105 4.576 4.470 0.002 0.000 0.220 38 S C 1.442 176.157 174.600 0.192 0.000 0.967 38 S CA 0.062 58.385 58.200 0.205 0.000 0.920 38 S CB -0.052 63.452 63.200 0.507 0.000 0.773 38 S HN 0.358 8.668 8.310 -0.000 0.000 0.529 39 L N 0.650 121.976 121.223 0.173 0.000 2.857 39 L HA 0.427 4.768 4.340 0.002 0.000 0.249 39 L C 1.534 178.483 176.870 0.133 0.000 1.172 39 L CA 0.214 55.167 54.840 0.188 0.000 0.980 39 L CB 0.066 42.281 42.059 0.261 0.000 1.299 39 L HN 0.528 8.758 8.230 -0.000 0.000 0.535 40 G N -0.228 108.627 108.800 0.091 0.000 2.141 40 G HA2 -0.208 3.753 3.960 0.002 0.000 0.242 40 G HA3 -0.208 3.753 3.960 0.002 0.000 0.242 40 G C 0.080 175.012 174.900 0.053 0.000 0.982 40 G CA -0.247 44.888 45.100 0.059 0.000 0.662 40 G HN 0.291 8.581 8.290 -0.000 0.000 0.527 41 Q N 0.175 120.010 119.800 0.058 0.000 2.316 41 Q HA 0.408 4.749 4.340 0.002 0.000 0.264 41 Q C -0.408 175.609 176.000 0.029 0.000 0.987 41 Q CA -0.494 55.336 55.803 0.044 0.000 0.852 41 Q CB 1.349 30.116 28.738 0.048 0.000 1.287 41 Q HN 0.461 8.731 8.270 -0.000 0.000 0.448 42 N N 3.630 122.343 118.700 0.022 0.000 2.800 42 N HA 0.281 5.022 4.740 0.002 0.000 0.240 42 N C -2.283 173.233 175.510 0.010 0.000 1.096 42 N CA -1.149 51.909 53.050 0.013 0.000 0.877 42 N CB 1.064 39.560 38.487 0.015 0.000 1.138 42 N HN 0.311 8.691 8.380 -0.000 0.000 0.509 43 P HA 0.154 4.574 4.420 -0.000 0.000 0.281 43 P C 0.023 177.323 177.300 0.000 0.000 1.249 43 P CA -0.259 62.843 63.100 0.005 0.000 0.810 43 P CB 1.350 33.054 31.700 0.006 0.000 1.008 44 T N -1.654 112.901 114.554 0.001 0.000 2.788 44 T HA 0.073 4.424 4.350 0.002 0.000 0.287 44 T C 1.176 175.874 174.700 -0.004 0.000 1.007 44 T CA -0.141 61.959 62.100 -0.001 0.000 1.005 44 T CB 0.737 69.606 68.868 0.001 0.000 1.012 44 T HN 0.345 8.585 8.240 -0.000 0.000 0.530 45 E N 0.473 120.670 120.200 -0.005 0.000 2.268 45 E HA 0.033 4.384 4.350 0.002 0.000 0.195 45 E C 2.058 178.655 176.600 -0.004 0.000 0.995 45 E CA 1.408 57.804 56.400 -0.007 0.000 0.836 45 E CB -0.791 28.904 29.700 -0.008 0.000 0.763 45 E HN 0.762 9.122 8.360 -0.000 0.000 0.491 46 A N 0.478 123.297 122.820 -0.002 0.000 1.855 46 A HA -0.114 4.207 4.320 0.002 0.000 0.213 46 A C 2.017 179.601 177.584 0.001 0.000 1.195 46 A CA 1.357 53.393 52.037 -0.001 0.000 0.610 46 A CB -0.476 18.524 19.000 0.000 0.000 0.837 46 A HN 0.267 8.417 8.150 -0.000 0.000 0.444 47 E N -0.064 120.136 120.200 0.001 0.000 2.085 47 E HA -0.153 4.198 4.350 0.002 0.000 0.194 47 E C 1.799 178.402 176.600 0.004 0.000 0.994 47 E CA 1.086 57.487 56.400 0.002 0.000 0.801 47 E CB -0.300 29.401 29.700 0.003 0.000 0.743 47 E HN 0.553 8.913 8.360 -0.000 0.000 0.453 48 L N 0.735 121.960 121.223 0.003 0.000 2.362 48 L HA -0.194 4.147 4.340 0.002 0.000 0.219 48 L C 2.430 179.304 176.870 0.005 0.000 1.134 48 L CA 0.598 55.441 54.840 0.004 0.000 0.807 48 L CB 0.029 42.085 42.059 -0.005 0.000 0.927 48 L HN 0.123 8.353 8.230 -0.000 0.000 0.447 49 Q N 0.061 119.862 119.800 0.003 0.000 2.123 49 Q HA -0.139 4.202 4.340 0.002 0.000 0.196 49 Q C 1.542 177.546 176.000 0.007 0.000 0.958 49 Q CA 1.422 57.227 55.803 0.004 0.000 0.841 49 Q CB 0.049 28.787 28.738 0.001 0.000 0.915 49 Q HN 0.368 8.638 8.270 -0.000 0.000 0.455 50 D N -0.526 119.877 120.400 0.006 0.000 2.158 50 D HA -0.188 4.453 4.640 0.002 0.000 0.197 50 D C 1.719 178.025 176.300 0.010 0.000 0.995 50 D CA 1.561 55.565 54.000 0.006 0.000 0.846 50 D CB -0.067 40.734 40.800 0.003 0.000 0.941 50 D HN 0.336 8.706 8.370 -0.000 0.000 0.456 51 M N -0.312 119.297 119.600 0.015 0.000 2.099 51 M HA -0.062 4.419 4.480 0.002 0.000 0.262 51 M C 2.197 178.519 176.300 0.036 0.000 1.067 51 M CA 1.172 56.489 55.300 0.028 0.000 1.124 51 M CB -0.357 32.268 32.600 0.042 0.000 1.353 51 M HN 0.032 8.322 8.290 -0.000 0.000 0.410 52 I N 0.136 120.724 120.570 0.029 0.000 2.394 52 I HA -0.244 3.927 4.170 0.002 0.000 0.251 52 I C 1.958 178.089 176.117 0.023 0.000 1.136 52 I CA 1.249 62.566 61.300 0.029 0.000 1.425 52 I CB -0.593 37.417 38.000 0.016 0.000 1.079 52 I HN 0.425 8.635 8.210 -0.000 0.000 0.425 53 N N 0.318 119.028 118.700 0.016 0.000 2.250 53 N HA -0.193 4.548 4.740 0.002 0.000 0.181 53 N C 1.835 177.353 175.510 0.013 0.000 1.017 53 N CA 0.524 53.582 53.050 0.013 0.000 0.866 53 N CB 0.154 38.645 38.487 0.008 0.000 0.985 53 N HN 0.173 8.553 8.380 -0.000 0.000 0.429 54 E N 0.582 120.790 120.200 0.013 0.000 2.118 54 E HA -0.122 4.228 4.350 0.002 0.000 0.195 54 E C 1.350 177.959 176.600 0.014 0.000 0.992 54 E CA 0.996 57.402 56.400 0.010 0.000 0.804 54 E CB 0.088 29.792 29.700 0.007 0.000 0.741 54 E HN 0.096 8.456 8.360 -0.000 0.000 0.458 55 V N 0.105 120.034 119.914 0.025 0.000 2.561 55 V HA -0.021 4.100 4.120 0.002 0.000 0.206 55 V C 0.404 176.516 176.094 0.030 0.000 1.143 55 V CA 0.859 63.179 62.300 0.033 0.000 1.198 55 V CB -0.454 31.403 31.823 0.057 0.000 0.784 55 V HN 0.048 8.238 8.190 -0.000 0.000 0.494 56 D N 1.525 121.947 120.400 0.037 0.000 2.545 56 D HA 0.346 4.987 4.640 0.002 0.000 0.227 56 D C 0.425 176.738 176.300 0.022 0.000 1.150 56 D CA 0.312 54.330 54.000 0.031 0.000 1.046 56 D CB 0.211 41.033 40.800 0.036 0.000 1.098 56 D HN 0.464 8.834 8.370 -0.000 0.000 0.502 57 A N 2.569 125.400 122.820 0.018 0.000 2.728 57 A HA 0.092 4.413 4.320 0.002 0.000 0.258 57 A C 0.403 177.994 177.584 0.012 0.000 1.454 57 A CA -0.296 51.748 52.037 0.013 0.000 1.146 57 A CB -0.199 18.807 19.000 0.010 0.000 0.985 57 A HN 0.293 8.443 8.150 -0.000 0.000 0.603 58 D N -2.778 117.630 120.400 0.013 0.000 2.651 58 D HA 0.191 4.832 4.640 0.002 0.000 0.280 58 D C 0.792 177.099 176.300 0.011 0.000 1.496 58 D CA 0.218 54.226 54.000 0.012 0.000 0.792 58 D CB -1.013 39.795 40.800 0.013 0.000 1.144 58 D HN 0.542 8.912 8.370 -0.000 0.000 0.470 59 G N 1.145 109.951 108.800 0.011 0.000 2.361 59 G HA2 -0.430 3.531 3.960 0.002 0.000 0.294 59 G HA3 -0.430 3.531 3.960 0.002 0.000 0.294 59 G C 0.720 175.626 174.900 0.010 0.000 1.004 59 G CA 0.811 45.916 45.100 0.009 0.000 0.870 59 G HN 0.526 8.816 8.290 -0.000 0.000 0.510 60 N N -0.194 118.514 118.700 0.014 0.000 2.300 60 N HA 0.203 4.944 4.740 0.002 0.000 0.179 60 N C 2.080 177.599 175.510 0.015 0.000 1.016 60 N CA 0.772 53.832 53.050 0.017 0.000 0.876 60 N CB -0.096 38.405 38.487 0.023 0.000 0.979 60 N HN 1.114 9.494 8.380 -0.000 0.000 0.432 61 G N 0.601 109.409 108.800 0.014 0.000 2.179 61 G HA2 -0.299 3.662 3.960 0.002 0.000 0.260 61 G HA3 -0.299 3.662 3.960 0.002 0.000 0.260 61 G C 0.396 175.303 174.900 0.012 0.000 0.977 61 G CA 1.004 46.109 45.100 0.008 0.000 0.641 61 G HN 0.513 8.803 8.290 -0.000 0.000 0.533 62 T N -2.044 112.526 114.554 0.027 0.000 2.841 62 T HA 0.837 5.187 4.350 0.002 0.000 0.276 62 T C -0.233 174.508 174.700 0.069 0.000 1.003 62 T CA -0.265 61.861 62.100 0.043 0.000 0.995 62 T CB 2.952 71.851 68.868 0.052 0.000 1.260 62 T HN 1.293 9.533 8.240 -0.000 0.000 0.581 63 I N 0.110 120.749 120.570 0.115 0.000 2.771 63 I HA 0.344 4.515 4.170 0.002 0.000 0.291 63 I C -1.995 174.267 176.117 0.242 0.000 1.527 63 I CA -0.789 60.608 61.300 0.161 0.000 1.024 63 I CB 2.183 40.291 38.000 0.180 0.000 1.388 63 I HN 0.762 8.972 8.210 -0.000 0.000 0.447 64 D N 5.440 125.952 120.400 0.187 0.000 2.264 64 D HA 0.179 4.820 4.640 0.002 0.000 0.249 64 D C 0.511 176.906 176.300 0.159 0.000 1.070 64 D CA -0.228 53.874 54.000 0.171 0.000 0.912 64 D CB 1.065 41.920 40.800 0.093 0.000 1.193 64 D HN 0.426 8.796 8.370 -0.000 0.000 0.427 65 F N 3.364 123.221 119.950 -0.156 0.000 2.120 65 F HA -0.073 4.455 4.527 0.002 0.000 0.300 65 F C -1.128 174.607 175.800 -0.108 0.000 1.095 65 F CA 0.963 58.673 58.000 -0.483 0.000 1.249 65 F CB -1.102 37.462 39.000 -0.727 0.000 0.995 65 F HN 0.385 8.685 8.300 -0.000 0.000 0.480 66 P HA -0.212 4.208 4.420 -0.000 0.000 0.216 66 P C 1.337 178.494 177.300 -0.239 0.000 1.153 66 P CA 2.495 65.425 63.100 -0.283 0.000 0.858 66 P CB -0.186 31.461 31.700 -0.088 0.000 0.789 67 E N -1.262 118.876 120.200 -0.102 0.000 2.047 67 E HA -0.199 4.152 4.350 0.002 0.000 0.191 67 E C 2.037 178.611 176.600 -0.044 0.000 0.987 67 E CA 0.888 57.263 56.400 -0.042 0.000 0.799 67 E CB -0.995 28.728 29.700 0.038 0.000 0.752 67 E HN 0.272 8.632 8.360 -0.000 0.000 0.449 68 F N 1.797 121.667 119.950 -0.134 0.000 2.091 68 F HA -0.271 4.258 4.527 0.003 0.000 0.299 68 F C 2.231 177.906 175.800 -0.208 0.000 1.103 68 F CA 1.042 58.992 58.000 -0.082 0.000 1.228 68 F CB -0.078 39.001 39.000 0.132 0.000 0.984 68 F HN -0.032 8.268 8.300 -0.000 0.000 0.477 69 L N 0.674 121.496 121.223 -0.668 0.000 2.046 69 L HA -0.194 4.147 4.340 0.002 0.000 0.208 69 L C 2.443 179.067 176.870 -0.411 0.000 1.077 69 L CA 2.431 56.867 54.840 -0.674 0.000 0.747 69 L CB -1.203 40.435 42.059 -0.702 0.000 0.896 69 L HN 0.246 8.476 8.230 -0.000 0.000 0.432 70 T N -0.689 113.685 114.554 -0.301 0.000 2.635 70 T HA -0.351 3.999 4.350 0.002 0.000 0.267 70 T C 1.852 176.446 174.700 -0.177 0.000 1.040 70 T CA 2.216 64.205 62.100 -0.185 0.000 1.156 70 T CB -0.404 68.386 68.868 -0.130 0.000 0.863 70 T HN 0.420 8.660 8.240 -0.000 0.000 0.430 71 M N 0.119 119.600 119.600 -0.198 0.000 2.175 71 M HA -0.057 4.424 4.480 0.002 0.000 0.264 71 M C 2.062 178.223 176.300 -0.231 0.000 1.063 71 M CA 1.461 56.661 55.300 -0.167 0.000 1.119 71 M CB -0.210 32.321 32.600 -0.116 0.000 1.377 71 M HN 0.099 8.389 8.290 -0.000 0.000 0.415 72 M N 0.299 119.647 119.600 -0.419 0.000 2.159 72 M HA -0.116 4.365 4.480 0.002 0.000 0.263 72 M C 2.406 178.574 176.300 -0.220 0.000 1.063 72 M CA 1.785 56.781 55.300 -0.507 0.000 1.110 72 M CB -1.525 30.462 32.600 -1.021 0.000 1.374 72 M HN 0.510 8.800 8.290 -0.000 0.000 0.411 73 A N 0.932 123.667 122.820 -0.142 0.000 1.930 73 A HA -0.191 4.130 4.320 0.002 0.000 0.217 73 A C 2.142 179.706 177.584 -0.033 0.000 1.175 73 A CA 1.783 53.800 52.037 -0.033 0.000 0.627 73 A CB -0.646 18.329 19.000 -0.042 0.000 0.815 73 A HN 0.635 8.785 8.150 -0.000 0.000 0.443 74 R N 0.361 120.825 120.500 -0.060 0.000 2.236 74 R HA -0.016 4.325 4.340 0.002 0.000 0.208 74 R C 1.564 177.846 176.300 -0.031 0.000 1.036 74 R CA 1.552 57.628 56.100 -0.041 0.000 1.001 74 R CB -0.268 30.005 30.300 -0.045 0.000 0.896 74 R HN 0.585 8.855 8.270 -0.000 0.000 0.464 75 K N -0.667 119.708 120.400 -0.041 0.000 2.370 75 K HA 0.152 4.473 4.320 0.002 0.000 0.194 75 K C 1.734 178.334 176.600 -0.001 0.000 1.070 75 K CA 0.106 56.377 56.287 -0.026 0.000 0.998 75 K CB -0.027 32.448 32.500 -0.040 0.000 0.911 75 K HN -0.009 8.241 8.250 -0.000 0.000 0.533 76 M N 2.546 122.157 119.600 0.017 0.000 2.435 76 M HA -0.029 4.452 4.480 0.002 0.000 0.262 76 M C 1.296 177.629 176.300 0.055 0.000 1.065 76 M CA 1.483 56.830 55.300 0.078 0.000 1.076 76 M CB -0.195 32.513 32.600 0.180 0.000 1.403 76 M HN 0.107 8.397 8.290 -0.000 0.000 0.454 77 K N -0.230 120.188 120.400 0.030 0.000 1.978 77 K HA -0.167 4.154 4.320 0.002 0.000 0.214 77 K C 0.711 177.323 176.600 0.019 0.000 1.049 77 K CA 1.712 58.011 56.287 0.020 0.000 0.939 77 K CB -0.497 32.008 32.500 0.009 0.000 0.721 77 K HN 0.341 8.591 8.250 -0.000 0.000 0.441 78 D N 1.211 121.621 120.400 0.016 0.000 3.057 78 D HA 0.033 4.673 4.640 0.002 0.000 0.246 78 D C -1.288 175.025 176.300 0.021 0.000 1.238 78 D CA 0.108 54.117 54.000 0.015 0.000 0.949 78 D CB 0.018 40.824 40.800 0.010 0.000 1.086 78 D HN -0.079 8.291 8.370 -0.000 0.000 0.487 79 T N 1.948 116.519 114.554 0.029 0.000 2.892 79 T HA 0.201 4.552 4.350 0.002 0.000 0.311 79 T C -0.727 173.993 174.700 0.034 0.000 1.033 79 T CA -1.022 61.100 62.100 0.037 0.000 0.991 79 T CB 0.813 69.716 68.868 0.058 0.000 0.981 79 T HN 0.248 8.488 8.240 -0.000 0.000 0.457 80 D N 1.632 122.048 120.400 0.027 0.000 2.253 80 D HA 0.200 4.841 4.640 0.002 0.000 0.249 80 D C 1.159 177.473 176.300 0.024 0.000 1.049 80 D CA -0.705 53.309 54.000 0.023 0.000 0.929 80 D CB 1.384 42.195 40.800 0.019 0.000 1.176 80 D HN 0.387 8.757 8.370 -0.000 0.000 0.437 81 S N 0.496 116.207 115.700 0.019 0.000 2.470 81 S HA -0.146 4.325 4.470 0.002 0.000 0.225 81 S C 1.564 176.170 174.600 0.010 0.000 1.006 81 S CA 0.589 58.797 58.200 0.014 0.000 0.934 81 S CB -0.365 62.840 63.200 0.008 0.000 0.778 81 S HN 0.662 8.973 8.310 -0.000 0.000 0.517 82 E N 1.559 121.768 120.200 0.015 0.000 2.171 82 E HA -0.245 4.106 4.350 0.002 0.000 0.197 82 E C 2.140 178.754 176.600 0.024 0.000 0.997 82 E CA 1.430 57.843 56.400 0.021 0.000 0.810 82 E CB -0.120 29.594 29.700 0.023 0.000 0.738 82 E HN 0.672 9.032 8.360 -0.000 0.000 0.467 83 E N 0.593 120.807 120.200 0.022 0.000 2.086 83 E HA -0.180 4.171 4.350 0.002 0.000 0.190 83 E C 1.681 178.292 176.600 0.018 0.000 0.975 83 E CA 0.953 57.367 56.400 0.025 0.000 0.813 83 E CB 0.027 29.742 29.700 0.025 0.000 0.768 83 E HN 0.395 8.755 8.360 -0.000 0.000 0.457 84 E N 0.544 120.751 120.200 0.012 0.000 2.160 84 E HA -0.175 4.176 4.350 0.002 0.000 0.195 84 E C 2.104 178.680 176.600 -0.040 0.000 0.991 84 E CA 0.882 57.282 56.400 0.002 0.000 0.810 84 E CB -0.003 29.703 29.700 0.010 0.000 0.742 84 E HN 0.303 8.663 8.360 -0.000 0.000 0.466 85 I N 0.717 121.253 120.570 -0.056 0.000 2.353 85 I HA -0.180 3.991 4.170 0.002 0.000 0.248 85 I C 2.327 178.366 176.117 -0.130 0.000 1.119 85 I CA 1.204 62.413 61.300 -0.151 0.000 1.417 85 I CB -0.813 37.136 38.000 -0.085 0.000 1.078 85 I HN 0.078 8.288 8.210 -0.000 0.000 0.421 86 R N 0.529 121.039 120.500 0.017 0.000 2.115 86 R HA -0.127 4.214 4.340 0.002 0.000 0.230 86 R C 1.905 178.253 176.300 0.080 0.000 1.111 86 R CA 0.848 57.007 56.100 0.098 0.000 0.976 86 R CB 0.078 30.427 30.300 0.082 0.000 0.870 86 R HN 0.289 8.559 8.270 -0.000 0.000 0.445 87 E N -0.223 119.997 120.200 0.034 0.000 2.418 87 E HA -0.065 4.286 4.350 0.002 0.000 0.197 87 E C 1.452 178.076 176.600 0.040 0.000 1.026 87 E CA 0.739 57.163 56.400 0.040 0.000 0.862 87 E CB 0.252 29.968 29.700 0.027 0.000 0.799 87 E HN 0.335 8.695 8.360 -0.000 0.000 0.518 88 A N -0.206 122.606 122.820 -0.014 0.000 1.887 88 A HA 0.063 4.384 4.320 0.002 0.000 0.212 88 A C 1.973 179.653 177.584 0.159 0.000 1.198 88 A CA 0.234 52.261 52.037 -0.017 0.000 0.628 88 A CB -0.684 18.204 19.000 -0.187 0.000 0.847 88 A HN 0.176 8.326 8.150 -0.000 0.000 0.449 89 F N -0.241 119.804 119.950 0.157 0.000 2.234 89 F HA -0.086 4.442 4.527 0.002 0.000 0.299 89 F C 2.457 178.391 175.800 0.222 0.000 1.087 89 F CA 1.059 59.164 58.000 0.175 0.000 1.340 89 F CB 0.031 39.053 39.000 0.038 0.000 1.031 89 F HN 0.133 8.433 8.300 -0.000 0.000 0.500 90 R N 0.363 121.054 120.500 0.318 0.000 2.285 90 R HA -0.092 4.249 4.340 0.002 0.000 0.213 90 R C 1.732 178.138 176.300 0.176 0.000 1.068 90 R CA 0.510 56.735 56.100 0.207 0.000 1.004 90 R CB -0.118 30.261 30.300 0.131 0.000 0.873 90 R HN 0.150 8.420 8.270 -0.000 0.000 0.467 91 V N 0.009 120.035 119.914 0.187 0.000 2.667 91 V HA -0.153 3.968 4.120 0.002 0.000 0.252 91 V C 1.291 177.361 176.094 -0.041 0.000 1.065 91 V CA 1.371 63.691 62.300 0.034 0.000 1.083 91 V CB -0.387 31.401 31.823 -0.059 0.000 0.692 91 V HN 0.259 8.449 8.190 -0.000 0.000 0.468 92 F N -0.288 119.720 119.950 0.095 0.000 2.811 92 F HA 0.122 4.650 4.527 0.002 0.000 0.301 92 F C 1.120 176.964 175.800 0.073 0.000 1.151 92 F CA 0.499 58.551 58.000 0.087 0.000 1.412 92 F CB 0.221 39.287 39.000 0.110 0.000 1.113 92 F HN 0.109 8.409 8.300 -0.000 0.000 0.579 93 D N 0.670 121.196 120.400 0.211 0.000 2.485 93 D HA 0.101 4.742 4.640 0.002 0.000 0.229 93 D C 0.556 176.914 176.300 0.096 0.000 1.101 93 D CA -0.135 53.955 54.000 0.151 0.000 0.906 93 D CB 0.727 41.611 40.800 0.140 0.000 1.019 93 D HN 0.042 8.412 8.370 -0.000 0.000 0.516 94 K N 1.420 121.868 120.400 0.079 0.000 2.574 94 K HA 0.003 4.324 4.320 0.002 0.000 0.193 94 K C -0.290 176.338 176.600 0.047 0.000 1.035 94 K CA 0.445 56.762 56.287 0.050 0.000 0.982 94 K CB 0.084 32.607 32.500 0.039 0.000 0.795 94 K HN 0.361 8.611 8.250 -0.000 0.000 0.491 95 D N -1.817 118.619 120.400 0.060 0.000 2.474 95 D HA 0.123 4.764 4.640 0.002 0.000 0.234 95 D C 0.047 176.386 176.300 0.065 0.000 1.323 95 D CA -0.771 53.260 54.000 0.053 0.000 0.915 95 D CB -0.124 40.702 40.800 0.044 0.000 1.487 95 D HN -0.034 8.336 8.370 -0.000 0.000 0.524 96 G N 2.341 111.177 108.800 0.060 0.000 1.967 96 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 96 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 96 G C 0.637 175.583 174.900 0.076 0.000 0.709 96 G CA 0.940 46.078 45.100 0.063 0.000 0.899 96 G HN 0.820 9.110 8.290 -0.000 0.000 0.392 97 N N -0.540 118.224 118.700 0.108 0.000 2.184 97 N HA 0.303 5.044 4.740 0.002 0.000 0.206 97 N C 1.605 177.236 175.510 0.201 0.000 1.151 97 N CA 0.111 53.256 53.050 0.158 0.000 0.878 97 N CB 0.515 39.109 38.487 0.179 0.000 1.014 97 N HN 0.668 9.048 8.380 -0.000 0.000 0.512 98 G N -0.026 108.830 108.800 0.093 0.000 2.159 98 G HA2 -0.298 3.663 3.960 0.002 0.000 0.256 98 G HA3 -0.298 3.663 3.960 0.002 0.000 0.256 98 G C -0.676 174.097 174.900 -0.212 0.000 0.977 98 G CA 0.233 45.300 45.100 -0.055 0.000 0.652 98 G HN 0.431 8.721 8.290 -0.000 0.000 0.531 99 Y N 0.260 120.569 120.300 0.015 0.000 2.376 99 Y HA 0.690 5.240 4.550 0.001 0.000 0.340 99 Y C 0.726 176.638 175.900 0.021 0.000 0.965 99 Y CA -0.725 57.376 58.100 0.002 0.000 1.078 99 Y CB 1.414 39.875 38.460 0.001 0.000 1.193 99 Y HN 0.428 8.708 8.280 -0.000 0.000 0.452 100 I N -0.981 119.665 120.570 0.126 0.000 3.002 100 I HA 0.684 4.855 4.170 0.002 0.000 0.310 100 I C -0.483 175.691 176.117 0.095 0.000 1.087 100 I CA -1.062 60.313 61.300 0.124 0.000 1.017 100 I CB 2.279 40.337 38.000 0.097 0.000 1.226 100 I HN 0.469 8.679 8.210 -0.000 0.000 0.443 101 S N 2.816 118.585 115.700 0.116 0.000 2.455 101 S HA 0.437 4.908 4.470 0.002 0.000 0.278 101 S C 1.115 175.732 174.600 0.028 0.000 1.216 101 S CA 0.104 58.353 58.200 0.082 0.000 1.055 101 S CB 0.933 64.198 63.200 0.108 0.000 0.939 101 S HN 0.882 9.192 8.310 -0.000 0.000 0.494 102 A N 5.708 128.523 122.820 -0.008 0.000 1.940 102 A HA 0.070 4.391 4.320 0.002 0.000 0.219 102 A C 2.412 179.988 177.584 -0.014 0.000 1.176 102 A CA 1.825 53.834 52.037 -0.047 0.000 0.631 102 A CB -1.362 17.614 19.000 -0.039 0.000 0.814 102 A HN 1.273 9.423 8.150 -0.000 0.000 0.446 103 A N -0.241 122.592 122.820 0.022 0.000 1.902 103 A HA -0.196 4.125 4.320 0.002 0.000 0.217 103 A C 1.942 179.583 177.584 0.096 0.000 1.181 103 A CA 1.680 53.744 52.037 0.045 0.000 0.623 103 A CB -0.529 18.493 19.000 0.036 0.000 0.818 103 A HN 0.642 8.792 8.150 -0.000 0.000 0.443 104 E N -0.899 119.380 120.200 0.131 0.000 2.150 104 E HA -0.151 4.200 4.350 0.002 0.000 0.193 104 E C 1.931 178.716 176.600 0.309 0.000 0.985 104 E CA 1.044 57.595 56.400 0.251 0.000 0.814 104 E CB -0.209 29.684 29.700 0.322 0.000 0.752 104 E HN 0.519 8.879 8.360 -0.000 0.000 0.466 105 L N 1.412 122.652 121.223 0.028 0.000 2.027 105 L HA -0.154 4.187 4.340 0.002 0.000 0.206 105 L C 2.378 179.224 176.870 -0.040 0.000 1.074 105 L CA 1.732 56.395 54.840 -0.294 0.000 0.745 105 L CB -0.335 41.454 42.059 -0.450 0.000 0.898 105 L HN -0.089 8.141 8.230 -0.000 0.000 0.433 106 R N -1.612 118.897 120.500 0.014 0.000 2.070 106 R HA -0.264 4.077 4.340 0.002 0.000 0.233 106 R C 2.517 178.885 176.300 0.114 0.000 1.137 106 R CA 1.803 57.934 56.100 0.051 0.000 0.945 106 R CB -0.553 29.776 30.300 0.050 0.000 0.845 106 R HN 0.588 8.858 8.270 -0.000 0.000 0.430 107 H N -0.086 119.020 119.070 0.060 0.000 2.422 107 H HA -0.059 4.498 4.556 0.002 0.000 0.298 107 H C 1.716 177.096 175.328 0.087 0.000 1.098 107 H CA 1.849 57.936 56.048 0.065 0.000 1.315 107 H CB 0.005 29.804 29.762 0.061 0.000 1.382 107 H HN 0.065 8.345 8.280 -0.000 0.000 0.523 108 V N -0.037 119.910 119.914 0.054 0.000 2.346 108 V HA -0.198 3.923 4.120 0.002 0.000 0.244 108 V C 2.340 178.445 176.094 0.019 0.000 1.037 108 V CA 1.612 63.925 62.300 0.022 0.000 1.029 108 V CB -0.357 31.643 31.823 0.295 0.000 0.663 108 V HN 0.390 8.580 8.190 -0.000 0.000 0.454 109 M N 0.871 120.512 119.600 0.068 0.000 2.115 109 M HA -0.026 4.455 4.480 0.002 0.000 0.261 109 M C 2.100 178.406 176.300 0.009 0.000 1.079 109 M CA 2.079 57.405 55.300 0.043 0.000 1.143 109 M CB -1.715 30.913 32.600 0.046 0.000 1.332 109 M HN 0.564 8.854 8.290 -0.000 0.000 0.421 110 T N -2.455 112.106 114.554 0.012 0.000 3.393 110 T HA 0.198 4.549 4.350 0.002 0.000 0.248 110 T C 0.683 175.386 174.700 0.004 0.000 0.992 110 T CA 0.435 62.541 62.100 0.011 0.000 0.929 110 T CB -0.640 68.242 68.868 0.023 0.000 1.065 110 T HN 0.533 8.773 8.240 -0.000 0.000 0.597 111 N N -1.256 117.421 118.700 -0.039 0.000 2.143 111 N HA 0.121 4.862 4.740 0.002 0.000 0.294 111 N C 1.001 176.449 175.510 -0.102 0.000 0.929 111 N CA -0.002 53.017 53.050 -0.052 0.000 0.723 111 N CB -0.137 38.336 38.487 -0.024 0.000 1.981 111 N HN 0.130 8.510 8.380 -0.000 0.000 0.854 112 L N 1.000 122.125 121.223 -0.163 0.000 2.249 112 L HA 0.495 4.836 4.340 0.002 0.000 0.207 112 L C 1.895 178.722 176.870 -0.071 0.000 1.090 112 L CA 1.943 56.706 54.840 -0.130 0.000 0.802 112 L CB -0.666 41.299 42.059 -0.157 0.000 0.947 112 L HN 0.274 8.504 8.230 -0.000 0.000 0.453 113 G N -1.065 107.703 108.800 -0.054 0.000 2.484 113 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 113 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 113 G C 1.162 176.046 174.900 -0.027 0.000 1.130 113 G CA 0.261 45.339 45.100 -0.035 0.000 0.784 113 G HN 0.417 8.707 8.290 -0.000 0.000 0.543 114 E N 0.562 120.748 120.200 -0.024 0.000 2.511 114 E HA 0.025 4.376 4.350 0.002 0.000 0.196 114 E C 1.426 178.018 176.600 -0.013 0.000 1.066 114 E CA 0.521 56.913 56.400 -0.013 0.000 0.871 114 E CB 0.142 29.839 29.700 -0.005 0.000 0.863 114 E HN 0.499 8.859 8.360 -0.000 0.000 0.520 115 K N -0.100 120.288 120.400 -0.021 0.000 2.438 115 K HA 0.222 4.543 4.320 0.002 0.000 0.206 115 K C -0.167 176.418 176.600 -0.025 0.000 1.081 115 K CA -0.121 56.156 56.287 -0.017 0.000 1.053 115 K CB 1.118 33.611 32.500 -0.012 0.000 0.908 115 K HN -0.119 8.131 8.250 -0.000 0.000 0.556 116 L N 1.001 122.203 121.223 -0.035 0.000 2.388 116 L HA 0.355 4.696 4.340 0.002 0.000 0.264 116 L C -0.285 176.561 176.870 -0.040 0.000 0.998 116 L CA -0.458 54.355 54.840 -0.046 0.000 0.817 116 L CB 2.089 44.106 42.059 -0.070 0.000 1.338 116 L HN 0.030 8.260 8.230 -0.000 0.000 0.414 117 T N -3.450 111.079 114.554 -0.042 0.000 2.893 117 T HA 0.377 4.728 4.350 0.002 0.000 0.291 117 T C 0.361 175.035 174.700 -0.044 0.000 1.028 117 T CA -0.739 61.339 62.100 -0.036 0.000 0.995 117 T CB 1.572 70.423 68.868 -0.028 0.000 1.051 117 T HN 0.451 8.691 8.240 -0.000 0.000 0.470 118 D N 0.695 121.072 120.400 -0.038 0.000 2.200 118 D HA -0.174 4.467 4.640 0.002 0.000 0.192 118 D C 1.687 177.959 176.300 -0.047 0.000 1.008 118 D CA 1.619 55.595 54.000 -0.040 0.000 0.872 118 D CB -0.013 40.770 40.800 -0.029 0.000 0.923 118 D HN 0.753 9.123 8.370 -0.000 0.000 0.447 119 E N 0.513 120.688 120.200 -0.042 0.000 2.158 119 E HA -0.087 4.264 4.350 0.002 0.000 0.191 119 E C 1.728 178.298 176.600 -0.050 0.000 0.982 119 E CA 0.796 57.171 56.400 -0.043 0.000 0.823 119 E CB -0.002 29.679 29.700 -0.033 0.000 0.766 119 E HN 0.373 8.733 8.360 -0.000 0.000 0.468 120 E N -0.654 119.514 120.200 -0.053 0.000 2.072 120 E HA -0.101 4.250 4.350 0.002 0.000 0.190 120 E C 2.067 178.609 176.600 -0.096 0.000 0.982 120 E CA 1.097 57.461 56.400 -0.060 0.000 0.803 120 E CB 0.119 29.787 29.700 -0.054 0.000 0.755 120 E HN 0.093 8.453 8.360 -0.000 0.000 0.453 121 V N 1.822 121.668 119.914 -0.113 0.000 2.237 121 V HA -0.266 3.855 4.120 0.002 0.000 0.245 121 V C 1.495 177.496 176.094 -0.155 0.000 1.046 121 V CA 2.256 64.455 62.300 -0.168 0.000 1.007 121 V CB -0.459 31.284 31.823 -0.134 0.000 0.638 121 V HN 0.182 8.372 8.190 -0.000 0.000 0.445 122 D N -0.820 119.515 120.400 -0.108 0.000 2.263 122 D HA -0.161 4.480 4.640 0.002 0.000 0.208 122 D C 2.093 178.341 176.300 -0.086 0.000 0.971 122 D CA 1.001 54.938 54.000 -0.104 0.000 0.867 122 D CB -0.041 40.707 40.800 -0.086 0.000 0.929 122 D HN 0.472 8.842 8.370 -0.000 0.000 0.492 123 E N -0.274 119.884 120.200 -0.070 0.000 2.033 123 E HA -0.037 4.314 4.350 0.002 0.000 0.189 123 E C 1.955 178.547 176.600 -0.013 0.000 0.979 123 E CA 0.811 57.187 56.400 -0.040 0.000 0.802 123 E CB -0.001 29.680 29.700 -0.032 0.000 0.763 123 E HN 0.189 8.549 8.360 -0.000 0.000 0.449 124 M N -0.002 119.581 119.600 -0.027 0.000 2.065 124 M HA -0.164 4.317 4.480 0.002 0.000 0.259 124 M C 2.257 178.685 176.300 0.214 0.000 1.069 124 M CA 1.470 56.811 55.300 0.069 0.000 1.110 124 M CB -0.456 32.093 32.600 -0.085 0.000 1.328 124 M HN 0.175 8.465 8.290 -0.000 0.000 0.405 125 I N -0.579 120.037 120.570 0.078 0.000 2.194 125 I HA -0.354 3.817 4.170 0.002 0.000 0.246 125 I C 2.704 178.886 176.117 0.109 0.000 1.093 125 I CA 1.505 62.913 61.300 0.180 0.000 1.355 125 I CB -0.615 37.389 38.000 0.006 0.000 1.046 125 I HN 0.356 8.566 8.210 -0.000 0.000 0.413 126 R N 0.674 121.184 120.500 0.017 0.000 2.057 126 R HA -0.150 4.191 4.340 0.002 0.000 0.229 126 R C 2.282 178.598 176.300 0.027 0.000 1.136 126 R CA 1.221 57.314 56.100 -0.012 0.000 0.952 126 R CB -0.125 30.150 30.300 -0.042 0.000 0.848 126 R HN 0.217 8.487 8.270 -0.000 0.000 0.430 127 E N 0.436 120.664 120.200 0.047 0.000 2.478 127 E HA -0.021 4.330 4.350 0.002 0.000 0.198 127 E C -0.122 176.516 176.600 0.064 0.000 1.046 127 E CA 0.310 56.739 56.400 0.048 0.000 0.870 127 E CB 0.250 29.979 29.700 0.048 0.000 0.818 127 E HN 0.331 8.691 8.360 -0.000 0.000 0.527 128 A N 0.642 123.527 122.820 0.107 0.000 2.240 128 A HA 0.173 4.494 4.320 0.002 0.000 0.292 128 A C -0.027 177.568 177.584 0.017 0.000 1.121 128 A CA -0.418 51.658 52.037 0.064 0.000 0.851 128 A CB 0.569 19.644 19.000 0.125 0.000 1.167 128 A HN 0.045 8.195 8.150 -0.000 0.000 0.503 129 D N 0.597 120.974 120.400 -0.038 0.000 2.460 129 D HA 0.485 5.126 4.640 0.002 0.000 0.232 129 D C -0.605 175.681 176.300 -0.023 0.000 1.079 129 D CA 0.024 54.007 54.000 -0.029 0.000 0.864 129 D CB 0.224 40.995 40.800 -0.050 0.000 1.048 129 D HN 0.370 8.740 8.370 -0.000 0.000 0.523 130 I N 1.993 122.576 120.570 0.023 0.000 2.676 130 I HA 0.284 4.455 4.170 0.002 0.000 0.309 130 I C 0.557 176.686 176.117 0.019 0.000 0.990 130 I CA -0.926 60.399 61.300 0.043 0.000 1.168 130 I CB 1.648 39.729 38.000 0.134 0.000 1.343 130 I HN 0.334 8.544 8.210 -0.000 0.000 0.482 131 D N 1.826 122.228 120.400 0.003 0.000 2.592 131 D HA 0.217 4.858 4.640 0.002 0.000 0.259 131 D C 0.930 177.216 176.300 -0.025 0.000 1.144 131 D CA -0.745 53.247 54.000 -0.014 0.000 1.080 131 D CB 0.797 41.582 40.800 -0.025 0.000 1.225 131 D HN 0.595 8.965 8.370 -0.000 0.000 0.619 132 G N -1.196 107.584 108.800 -0.033 0.000 2.843 132 G HA2 -0.073 3.888 3.960 0.002 0.000 0.205 132 G HA3 -0.073 3.888 3.960 0.002 0.000 0.205 132 G C 0.249 175.109 174.900 -0.067 0.000 1.160 132 G CA 0.207 45.279 45.100 -0.047 0.000 0.819 132 G HN 0.420 8.710 8.290 -0.000 0.000 0.516 133 D N -1.120 119.237 120.400 -0.071 0.000 2.502 133 D HA 0.201 4.842 4.640 0.002 0.000 0.232 133 D C 1.567 177.793 176.300 -0.123 0.000 1.137 133 D CA 0.680 54.627 54.000 -0.087 0.000 0.827 133 D CB 0.498 41.261 40.800 -0.060 0.000 1.141 133 D HN 0.247 8.617 8.370 -0.000 0.000 0.517 134 G N 1.541 110.269 108.800 -0.120 0.000 2.203 134 G HA2 -0.204 3.757 3.960 0.002 0.000 0.231 134 G HA3 -0.204 3.757 3.960 0.002 0.000 0.231 134 G C -0.072 174.798 174.900 -0.050 0.000 1.058 134 G CA -0.305 44.702 45.100 -0.154 0.000 0.781 134 G HN 0.093 8.383 8.290 -0.000 0.000 0.496 135 Q N -0.681 119.107 119.800 -0.018 0.000 2.309 135 Q HA 0.760 5.101 4.340 0.002 0.000 0.264 135 Q C -0.127 175.875 176.000 0.004 0.000 1.008 135 Q CA -0.609 55.195 55.803 0.001 0.000 0.853 135 Q CB 2.835 31.564 28.738 -0.015 0.000 1.314 135 Q HN 0.514 8.784 8.270 -0.000 0.000 0.448 136 V N 1.296 121.211 119.914 0.000 0.000 2.971 136 V HA 0.326 4.447 4.120 0.002 0.000 0.309 136 V C -0.113 175.901 176.094 -0.134 0.000 1.130 136 V CA -1.163 61.086 62.300 -0.085 0.000 0.964 136 V CB 2.222 33.970 31.823 -0.126 0.000 1.029 136 V HN 0.764 8.954 8.190 -0.000 0.000 0.427 137 N N 2.465 121.032 118.700 -0.221 0.000 2.399 137 N HA 0.038 4.779 4.740 0.002 0.000 0.259 137 N C 1.048 176.336 175.510 -0.370 0.000 1.160 137 N CA -0.157 52.726 53.050 -0.277 0.000 0.946 137 N CB 0.617 38.944 38.487 -0.266 0.000 1.156 137 N HN 0.896 9.276 8.380 -0.000 0.000 0.489 138 Y N 2.345 122.539 120.300 -0.176 0.000 2.556 138 Y HA -0.094 4.458 4.550 0.002 0.000 0.290 138 Y C 1.586 177.425 175.900 -0.100 0.000 1.149 138 Y CA 0.548 58.567 58.100 -0.136 0.000 1.329 138 Y CB -0.112 38.372 38.460 0.040 0.000 0.975 138 Y HN 0.454 8.734 8.280 -0.000 0.000 0.561 139 E N 1.129 121.085 120.200 -0.407 0.000 2.347 139 E HA -0.110 4.241 4.350 0.002 0.000 0.196 139 E C 1.660 178.194 176.600 -0.110 0.000 1.008 139 E CA 0.973 57.249 56.400 -0.207 0.000 0.852 139 E CB -0.104 29.406 29.700 -0.316 0.000 0.783 139 E HN 0.732 9.092 8.360 -0.000 0.000 0.505 140 E N -1.058 119.012 120.200 -0.216 0.000 2.046 140 E HA -0.125 4.226 4.350 0.002 0.000 0.190 140 E C 1.472 178.055 176.600 -0.029 0.000 0.982 140 E CA 0.836 57.124 56.400 -0.188 0.000 0.800 140 E CB -0.125 29.371 29.700 -0.339 0.000 0.756 140 E HN 0.274 8.634 8.360 -0.000 0.000 0.449 141 F N 0.507 120.488 119.950 0.052 0.000 2.102 141 F HA -0.194 4.334 4.527 0.001 0.000 0.298 141 F C 2.332 178.167 175.800 0.060 0.000 1.105 141 F CA 0.587 58.621 58.000 0.057 0.000 1.239 141 F CB -1.190 37.855 39.000 0.075 0.000 0.991 141 F HN -0.101 8.199 8.300 -0.000 0.000 0.474 142 V N 0.034 120.108 119.914 0.267 0.000 2.287 142 V HA -0.342 3.778 4.120 0.002 0.000 0.248 142 V C 2.532 178.698 176.094 0.121 0.000 1.053 142 V CA 2.248 64.657 62.300 0.181 0.000 1.027 142 V CB -0.790 31.142 31.823 0.182 0.000 0.646 142 V HN 0.401 8.591 8.190 -0.000 0.000 0.447 143 Q N -0.809 119.045 119.800 0.090 0.000 2.077 143 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 143 Q C 2.267 178.307 176.000 0.066 0.000 0.989 143 Q CA 2.362 58.199 55.803 0.056 0.000 0.853 143 Q CB -0.143 28.610 28.738 0.024 0.000 0.907 143 Q HN 0.605 8.875 8.270 -0.000 0.000 0.418 144 M N -0.354 119.303 119.600 0.095 0.000 2.067 144 M HA -0.184 4.297 4.480 0.002 0.000 0.260 144 M C 2.247 178.592 176.300 0.076 0.000 1.069 144 M CA 1.558 56.913 55.300 0.092 0.000 1.117 144 M CB -0.168 32.514 32.600 0.138 0.000 1.334 144 M HN 0.275 8.565 8.290 -0.000 0.000 0.407 145 M N 0.195 119.848 119.600 0.089 0.000 2.539 145 M HA -0.072 4.409 4.480 0.002 0.000 0.261 145 M C 0.796 177.126 176.300 0.050 0.000 1.069 145 M CA 0.827 56.164 55.300 0.061 0.000 1.081 145 M CB -1.002 31.637 32.600 0.064 0.000 1.412 145 M HN 0.386 8.676 8.290 -0.000 0.000 0.482 146 T N 0.000 114.586 114.554 0.053 0.000 3.816 146 T HA 0.000 4.351 4.350 0.002 0.000 0.228 146 T CA 0.000 62.126 62.100 0.042 0.000 1.349 146 T CB 0.000 68.896 68.868 0.047 0.000 0.612 146 T HN 0.000 8.240 8.240 -0.000 0.000 0.658