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 3bj2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDAV KALWGKIADK AEEIGADALG RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGLVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVQL AVKFPKDFTP EVHLSYDKFF SAVARALAEK YR 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 L N 3.180 124.404 121.223 0.002 0.000 2.410 2 L HA 0.372 4.713 4.340 0.002 0.000 0.273 2 L C 1.183 178.051 176.870 -0.004 0.000 1.144 2 L CA -0.203 54.641 54.840 0.007 0.000 0.863 2 L CB 0.563 42.636 42.059 0.023 0.000 1.140 2 L HN 0.825 9.055 8.230 -0.000 0.000 0.463 3 S N 1.436 117.131 115.700 -0.008 0.000 2.634 3 S HA 0.163 4.634 4.470 0.002 0.000 0.261 3 S C 1.118 175.707 174.600 -0.018 0.000 1.271 3 S CA -0.516 57.676 58.200 -0.014 0.000 0.985 3 S CB 1.388 64.579 63.200 -0.016 0.000 0.968 3 S HN 0.566 8.876 8.310 -0.000 0.000 0.568 4 S N 0.472 116.161 115.700 -0.020 0.000 2.383 4 S HA -0.061 4.410 4.470 0.002 0.000 0.227 4 S C 1.935 176.518 174.600 -0.028 0.000 1.026 4 S CA 0.782 58.968 58.200 -0.024 0.000 0.981 4 S CB -0.487 62.701 63.200 -0.021 0.000 0.818 4 S HN 0.714 9.024 8.310 -0.000 0.000 0.472 5 K N 1.559 121.943 120.400 -0.027 0.000 2.020 5 K HA -0.207 4.114 4.320 0.002 0.000 0.212 5 K C 1.344 177.921 176.600 -0.038 0.000 1.050 5 K CA 1.927 58.196 56.287 -0.031 0.000 0.929 5 K CB -0.581 31.901 32.500 -0.030 0.000 0.714 5 K HN 0.275 8.525 8.250 -0.000 0.000 0.443 6 D N 0.718 121.098 120.400 -0.035 0.000 2.104 6 D HA -0.154 4.487 4.640 0.002 0.000 0.194 6 D C 2.012 178.283 176.300 -0.049 0.000 0.994 6 D CA 1.299 55.279 54.000 -0.034 0.000 0.830 6 D CB -0.080 40.714 40.800 -0.011 0.000 0.959 6 D HN 0.330 8.700 8.370 -0.000 0.000 0.452 7 K N 0.353 120.721 120.400 -0.053 0.000 2.032 7 K HA -0.180 4.141 4.320 0.002 0.000 0.209 7 K C 1.871 178.414 176.600 -0.096 0.000 1.048 7 K CA 1.472 57.708 56.287 -0.085 0.000 0.927 7 K CB -0.183 32.282 32.500 -0.060 0.000 0.712 7 K HN 0.100 8.350 8.250 -0.000 0.000 0.441 8 D N 0.362 120.724 120.400 -0.063 0.000 2.144 8 D HA -0.113 4.528 4.640 0.002 0.000 0.200 8 D C 1.796 178.068 176.300 -0.047 0.000 0.978 8 D CA 1.142 55.110 54.000 -0.054 0.000 0.833 8 D CB 0.089 40.867 40.800 -0.037 0.000 0.961 8 D HN 0.211 8.581 8.370 -0.000 0.000 0.470 9 A N -0.103 122.696 122.820 -0.035 0.000 1.877 9 A HA -0.118 4.203 4.320 0.002 0.000 0.216 9 A C 2.461 180.080 177.584 0.058 0.000 1.186 9 A CA 1.612 53.655 52.037 0.010 0.000 0.620 9 A CB -0.904 18.083 19.000 -0.023 0.000 0.822 9 A HN 0.222 8.372 8.150 -0.000 0.000 0.443 10 V N 0.237 120.124 119.914 -0.044 0.000 2.261 10 V HA -0.288 3.833 4.120 0.002 0.000 0.246 10 V C 2.439 178.389 176.094 -0.240 0.000 1.047 10 V CA 2.415 64.575 62.300 -0.234 0.000 1.015 10 V CB -0.742 30.712 31.823 -0.615 0.000 0.642 10 V HN 0.561 8.751 8.190 -0.000 0.000 0.446 11 K N 0.359 120.638 120.400 -0.201 0.000 2.147 11 K HA -0.128 4.193 4.320 0.002 0.000 0.205 11 K C 2.243 178.820 176.600 -0.039 0.000 1.049 11 K CA 1.466 57.683 56.287 -0.117 0.000 0.936 11 K CB -0.398 32.041 32.500 -0.103 0.000 0.722 11 K HN 0.491 8.741 8.250 -0.000 0.000 0.446 12 A N 1.301 124.096 122.820 -0.042 0.000 1.929 12 A HA -0.112 4.209 4.320 0.002 0.000 0.216 12 A C 2.086 179.633 177.584 -0.062 0.000 1.176 12 A CA 0.888 52.904 52.037 -0.034 0.000 0.628 12 A CB -0.416 18.571 19.000 -0.021 0.000 0.816 12 A HN 0.226 8.376 8.150 -0.000 0.000 0.444 13 L N -1.083 120.093 121.223 -0.078 0.000 1.994 13 L HA -0.138 4.203 4.340 0.002 0.000 0.208 13 L C 2.294 179.044 176.870 -0.200 0.000 1.071 13 L CA 1.933 56.655 54.840 -0.197 0.000 0.745 13 L CB -0.686 41.173 42.059 -0.333 0.000 0.892 13 L HN 0.641 8.871 8.230 -0.000 0.000 0.431 14 W N 0.218 121.336 121.300 -0.304 0.000 2.363 14 W HA -0.164 4.497 4.660 0.002 0.000 0.296 14 W C 2.125 178.533 176.519 -0.184 0.000 1.212 14 W CA 1.408 58.608 57.345 -0.242 0.000 1.260 14 W CB -0.481 28.841 29.460 -0.230 0.000 1.131 14 W HN 0.432 8.612 8.180 -0.000 0.000 0.530 15 G N 0.620 109.403 108.800 -0.029 0.000 2.459 15 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 15 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 15 G C 1.531 176.348 174.900 -0.139 0.000 1.183 15 G CA 1.104 46.162 45.100 -0.070 0.000 0.776 15 G HN 0.208 8.498 8.290 -0.000 0.000 0.552 16 K N 0.298 120.583 120.400 -0.192 0.000 2.097 16 K HA -0.003 4.318 4.320 0.002 0.000 0.206 16 K C 2.439 178.852 176.600 -0.311 0.000 1.049 16 K CA 1.293 57.451 56.287 -0.216 0.000 0.933 16 K CB -0.266 32.078 32.500 -0.260 0.000 0.717 16 K HN 0.629 8.879 8.250 -0.000 0.000 0.442 17 I N -2.335 117.920 120.570 -0.525 0.000 3.428 17 I HA 0.066 4.237 4.170 0.002 0.000 0.286 17 I C 2.044 177.986 176.117 -0.290 0.000 1.287 17 I CA 0.392 61.376 61.300 -0.527 0.000 1.396 17 I CB -0.189 37.349 38.000 -0.770 0.000 1.062 17 I HN -0.101 8.109 8.210 -0.000 0.000 0.471 18 A N 2.414 125.083 122.820 -0.252 0.000 1.870 18 A HA -0.345 3.976 4.320 0.002 0.000 0.219 18 A C 1.801 179.323 177.584 -0.102 0.000 1.224 18 A CA 2.766 54.695 52.037 -0.180 0.000 0.650 18 A CB -1.232 17.703 19.000 -0.108 0.000 0.836 18 A HN 0.531 8.681 8.150 -0.000 0.000 0.454 19 D N -0.561 119.812 120.400 -0.044 0.000 2.192 19 D HA -0.165 4.476 4.640 0.002 0.000 0.189 19 D C 1.566 177.858 176.300 -0.013 0.000 1.007 19 D CA 1.793 55.785 54.000 -0.012 0.000 0.859 19 D CB -0.040 40.771 40.800 0.019 0.000 0.936 19 D HN 0.331 8.701 8.370 -0.000 0.000 0.447 20 K N -0.145 120.261 120.400 0.011 0.000 2.417 20 K HA 0.311 4.632 4.320 0.002 0.000 0.196 20 K C 1.440 178.026 176.600 -0.025 0.000 1.023 20 K CA 0.148 56.448 56.287 0.022 0.000 1.122 20 K CB 0.725 33.292 32.500 0.113 0.000 0.850 20 K HN 0.086 8.336 8.250 -0.000 0.000 0.521 21 A N 1.698 124.465 122.820 -0.089 0.000 1.898 21 A HA -0.161 4.160 4.320 0.002 0.000 0.216 21 A C 1.874 179.414 177.584 -0.073 0.000 1.181 21 A CA 1.255 53.201 52.037 -0.151 0.000 0.620 21 A CB -0.075 18.792 19.000 -0.222 0.000 0.819 21 A HN 0.199 8.349 8.150 -0.000 0.000 0.442 22 E N -0.035 120.139 120.200 -0.043 0.000 2.058 22 E HA -0.237 4.114 4.350 0.002 0.000 0.194 22 E C 1.866 178.455 176.600 -0.018 0.000 0.997 22 E CA 1.569 57.956 56.400 -0.022 0.000 0.801 22 E CB -0.486 29.203 29.700 -0.018 0.000 0.746 22 E HN 0.739 9.099 8.360 -0.000 0.000 0.450 23 E N 1.036 121.224 120.200 -0.020 0.000 2.058 23 E HA -0.146 4.205 4.350 0.002 0.000 0.194 23 E C 2.123 178.719 176.600 -0.007 0.000 0.997 23 E CA 0.930 57.320 56.400 -0.016 0.000 0.801 23 E CB -0.338 29.351 29.700 -0.017 0.000 0.746 23 E HN 0.226 8.586 8.360 -0.000 0.000 0.450 24 I N 0.052 120.619 120.570 -0.005 0.000 2.163 24 I HA -0.232 3.939 4.170 0.002 0.000 0.243 24 I C 2.351 178.478 176.117 0.017 0.000 1.085 24 I CA 1.461 62.766 61.300 0.007 0.000 1.347 24 I CB -0.603 37.392 38.000 -0.009 0.000 1.044 24 I HN 0.284 8.494 8.210 -0.000 0.000 0.408 25 G N 0.190 109.000 108.800 0.016 0.000 2.446 25 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 25 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 25 G C 1.852 176.773 174.900 0.035 0.000 1.168 25 G CA 0.883 46.008 45.100 0.042 0.000 0.771 25 G HN 0.503 8.793 8.290 -0.000 0.000 0.551 26 A N 1.064 123.891 122.820 0.012 0.000 1.865 26 A HA -0.104 4.217 4.320 0.002 0.000 0.217 26 A C 2.133 179.723 177.584 0.010 0.000 1.191 26 A CA 2.256 54.293 52.037 0.001 0.000 0.623 26 A CB -0.572 18.416 19.000 -0.021 0.000 0.826 26 A HN 0.288 8.438 8.150 -0.000 0.000 0.444 27 D N -0.219 120.186 120.400 0.008 0.000 2.144 27 D HA -0.017 4.624 4.640 0.002 0.000 0.199 27 D C 2.224 178.537 176.300 0.022 0.000 0.984 27 D CA 1.489 55.494 54.000 0.009 0.000 0.834 27 D CB -0.406 40.393 40.800 -0.001 0.000 0.955 27 D HN 0.421 8.791 8.370 -0.000 0.000 0.465 28 A N 0.461 123.299 122.820 0.029 0.000 1.930 28 A HA -0.114 4.207 4.320 0.002 0.000 0.217 28 A C 2.134 179.753 177.584 0.058 0.000 1.175 28 A CA 0.854 52.912 52.037 0.035 0.000 0.627 28 A CB -0.619 18.403 19.000 0.035 0.000 0.815 28 A HN 0.233 8.383 8.150 -0.000 0.000 0.443 29 L N 0.089 121.353 121.223 0.068 0.000 2.027 29 L HA 0.019 4.360 4.340 0.002 0.000 0.206 29 L C 2.448 179.359 176.870 0.068 0.000 1.074 29 L CA 2.185 57.073 54.840 0.081 0.000 0.745 29 L CB -1.114 41.012 42.059 0.110 0.000 0.898 29 L HN 0.315 8.545 8.230 -0.000 0.000 0.433 30 G N -0.596 108.238 108.800 0.057 0.000 2.491 30 G HA2 -0.325 3.636 3.960 0.002 0.000 0.218 30 G HA3 -0.325 3.636 3.960 0.002 0.000 0.218 30 G C 1.737 176.672 174.900 0.059 0.000 1.180 30 G CA 1.065 46.196 45.100 0.051 0.000 0.774 30 G HN 0.406 8.696 8.290 -0.000 0.000 0.562 31 R N -0.606 119.930 120.500 0.060 0.000 2.083 31 R HA -0.023 4.318 4.340 0.002 0.000 0.237 31 R C 2.644 179.034 176.300 0.150 0.000 1.137 31 R CA 1.655 57.803 56.100 0.080 0.000 0.951 31 R CB -0.485 29.855 30.300 0.066 0.000 0.851 31 R HN 0.434 8.704 8.270 -0.000 0.000 0.434 32 M N 0.881 120.583 119.600 0.169 0.000 2.082 32 M HA -0.216 4.265 4.480 0.002 0.000 0.258 32 M C 2.005 178.445 176.300 0.233 0.000 1.069 32 M CA 1.787 57.236 55.300 0.249 0.000 1.102 32 M CB -0.067 32.628 32.600 0.157 0.000 1.336 32 M HN 0.140 8.430 8.290 -0.000 0.000 0.404 33 L N -0.236 121.068 121.223 0.136 0.000 2.046 33 L HA -0.148 4.193 4.340 0.002 0.000 0.208 33 L C 2.718 179.642 176.870 0.091 0.000 1.077 33 L CA 1.267 56.173 54.840 0.110 0.000 0.747 33 L CB -0.916 41.184 42.059 0.069 0.000 0.896 33 L HN 0.414 8.644 8.230 -0.000 0.000 0.432 34 A N -0.632 122.229 122.820 0.067 0.000 1.898 34 A HA -0.064 4.257 4.320 0.002 0.000 0.214 34 A C 2.247 179.821 177.584 -0.018 0.000 1.183 34 A CA 1.256 53.309 52.037 0.027 0.000 0.622 34 A CB -0.578 18.433 19.000 0.017 0.000 0.824 34 A HN 0.172 8.322 8.150 -0.000 0.000 0.444 35 V N -1.976 117.919 119.914 -0.032 0.000 2.488 35 V HA -0.102 4.019 4.120 0.002 0.000 0.246 35 V C 0.474 176.270 176.094 -0.497 0.000 1.046 35 V CA 1.022 63.171 62.300 -0.252 0.000 1.053 35 V CB -0.786 30.880 31.823 -0.261 0.000 0.679 35 V HN 0.603 8.793 8.190 -0.000 0.000 0.458 36 Y N 0.283 120.612 120.300 0.048 0.000 2.658 36 Y HA 0.382 4.933 4.550 0.002 0.000 0.362 36 Y C -1.785 174.147 175.900 0.054 0.000 1.017 36 Y CA -2.281 55.848 58.100 0.048 0.000 1.134 36 Y CB 0.713 39.206 38.460 0.056 0.000 1.144 36 Y HN 0.130 8.410 8.280 -0.000 0.000 0.655 37 P HA -0.221 4.199 4.420 -0.000 0.000 0.228 37 P C 1.170 178.525 177.300 0.092 0.000 1.151 37 P CA 1.173 64.324 63.100 0.085 0.000 0.770 37 P CB 0.318 32.039 31.700 0.035 0.000 0.786 38 Q N 1.129 120.994 119.800 0.109 0.000 2.308 38 Q HA -0.163 4.178 4.340 0.002 0.000 0.209 38 Q C 1.631 177.711 176.000 0.134 0.000 0.985 38 Q CA 2.374 58.233 55.803 0.093 0.000 0.881 38 Q CB -1.394 27.400 28.738 0.093 0.000 0.917 38 Q HN 0.272 8.542 8.270 -0.000 0.000 0.443 39 T N -2.198 112.476 114.554 0.199 0.000 3.055 39 T HA 0.069 4.420 4.350 0.002 0.000 0.265 39 T C 1.447 176.345 174.700 0.330 0.000 1.111 39 T CA 0.664 62.948 62.100 0.306 0.000 1.118 39 T CB -0.009 69.035 68.868 0.294 0.000 0.909 39 T HN 0.323 8.563 8.240 -0.000 0.000 0.501 40 K N 1.444 121.954 120.400 0.184 0.000 2.211 40 K HA -0.122 4.199 4.320 0.002 0.000 0.204 40 K C 2.652 179.250 176.600 -0.003 0.000 1.047 40 K CA 1.815 58.174 56.287 0.120 0.000 0.935 40 K CB -0.589 31.939 32.500 0.047 0.000 0.728 40 K HN 0.701 8.951 8.250 -0.000 0.000 0.452 41 T N -1.557 112.928 114.554 -0.114 0.000 2.881 41 T HA -0.168 4.183 4.350 0.002 0.000 0.270 41 T C 1.688 176.090 174.700 -0.498 0.000 1.068 41 T CA 0.925 62.835 62.100 -0.317 0.000 1.131 41 T CB -0.427 68.207 68.868 -0.389 0.000 0.871 41 T HN 0.175 8.415 8.240 -0.000 0.000 0.479 42 Y N 0.592 120.677 120.300 -0.359 0.000 2.509 42 Y HA 0.268 4.819 4.550 0.002 0.000 0.293 42 Y C 0.913 176.168 175.900 -1.075 0.000 1.133 42 Y CA 0.008 57.696 58.100 -0.687 0.000 1.283 42 Y CB -0.318 37.623 38.460 -0.865 0.000 1.001 42 Y HN 0.299 8.579 8.280 -0.000 0.000 0.555 43 F N -1.879 117.768 119.950 -0.505 0.000 2.814 43 F HA 0.203 4.731 4.527 0.002 0.000 0.326 43 F C 1.287 176.515 175.800 -0.954 0.000 1.159 43 F CA -0.518 56.902 58.000 -0.967 0.000 1.234 43 F CB -0.203 38.075 39.000 -1.203 0.000 1.016 43 F HN -0.154 8.146 8.300 -0.000 0.000 0.510 44 S N -2.018 113.246 115.700 -0.726 0.000 2.803 44 S HA -0.097 4.374 4.470 0.002 0.000 0.226 44 S C 1.018 175.421 174.600 -0.328 0.000 0.962 44 S CA 0.454 58.409 58.200 -0.409 0.000 0.968 44 S CB -1.151 61.879 63.200 -0.283 0.000 0.786 44 S HN 0.584 8.894 8.310 -0.000 0.000 0.527 45 H N -0.705 118.315 119.070 -0.083 0.000 2.399 45 H HA 0.165 4.722 4.556 0.002 0.000 0.300 45 H C 0.044 175.494 175.328 0.204 0.000 1.048 45 H CA 0.082 56.156 56.048 0.042 0.000 1.370 45 H CB -0.218 29.581 29.762 0.061 0.000 1.428 45 H HN 0.432 8.712 8.280 -0.000 0.000 0.534 46 W N 5.078 126.467 121.300 0.148 0.000 2.655 46 W HA 0.092 4.753 4.660 0.002 0.000 0.333 46 W C 1.048 177.605 176.519 0.063 0.000 1.382 46 W CA -0.856 56.555 57.345 0.110 0.000 1.398 46 W CB -0.151 29.366 29.460 0.095 0.000 1.481 46 W HN 0.433 8.613 8.180 -0.000 0.000 0.526 47 K N 0.841 121.400 120.400 0.264 0.000 2.137 47 K HA -0.306 4.015 4.320 0.002 0.000 0.216 47 K C 0.401 177.082 176.600 0.135 0.000 1.052 47 K CA 1.906 58.286 56.287 0.154 0.000 0.939 47 K CB -0.048 32.518 32.500 0.109 0.000 0.724 47 K HN 0.179 8.429 8.250 -0.000 0.000 0.465 48 D N -1.031 119.458 120.400 0.148 0.000 2.780 48 D HA 0.282 4.923 4.640 0.002 0.000 0.242 48 D C -0.414 175.974 176.300 0.146 0.000 1.135 48 D CA -0.623 53.440 54.000 0.105 0.000 0.859 48 D CB 1.735 42.563 40.800 0.047 0.000 1.530 48 D HN 0.123 8.493 8.370 -0.000 0.000 0.493 49 L N 1.909 123.213 121.223 0.136 0.000 2.857 49 L HA 0.168 4.509 4.340 0.002 0.000 0.249 49 L C 0.803 177.726 176.870 0.088 0.000 1.172 49 L CA -0.259 54.682 54.840 0.169 0.000 0.980 49 L CB 0.237 42.400 42.059 0.172 0.000 1.299 49 L HN 0.280 8.510 8.230 -0.000 0.000 0.535 50 S N -0.004 115.725 115.700 0.050 0.000 2.585 50 S HA 0.357 4.828 4.470 0.002 0.000 0.273 50 S C -2.503 172.100 174.600 0.006 0.000 1.339 50 S CA -1.226 56.989 58.200 0.024 0.000 1.028 50 S CB 0.415 63.624 63.200 0.014 0.000 0.906 50 S HN -0.092 8.218 8.310 -0.000 0.000 0.528 51 P HA 0.320 4.740 4.420 -0.000 0.000 0.265 51 P C 0.940 178.228 177.300 -0.021 0.000 1.222 51 P CA 0.742 63.835 63.100 -0.012 0.000 0.767 51 P CB 0.275 31.971 31.700 -0.007 0.000 0.801 52 G N 2.099 110.878 108.800 -0.034 0.000 2.255 52 G HA2 -0.184 3.777 3.960 0.002 0.000 0.196 52 G HA3 -0.184 3.777 3.960 0.002 0.000 0.196 52 G C 0.224 175.096 174.900 -0.047 0.000 0.998 52 G CA 0.099 45.178 45.100 -0.035 0.000 0.656 52 G HN 0.760 9.050 8.290 -0.000 0.000 0.490 53 S N 0.704 116.369 115.700 -0.058 0.000 2.523 53 S HA 0.708 5.179 4.470 0.002 0.000 0.275 53 S C 1.690 176.212 174.600 -0.130 0.000 1.281 53 S CA 0.651 58.806 58.200 -0.075 0.000 1.050 53 S CB 1.748 64.912 63.200 -0.061 0.000 0.937 53 S HN 1.693 10.003 8.310 -0.000 0.000 0.492 54 A N 4.746 127.496 122.820 -0.117 0.000 1.978 54 A HA 0.065 4.386 4.320 0.002 0.000 0.220 54 A C -0.500 176.947 177.584 -0.227 0.000 1.170 54 A CA 1.363 53.321 52.037 -0.132 0.000 0.636 54 A CB -1.853 17.096 19.000 -0.086 0.000 0.810 54 A HN 0.758 8.908 8.150 -0.000 0.000 0.448 55 P HA -0.031 4.389 4.420 -0.000 0.000 0.220 55 P C 1.548 178.287 177.300 -0.935 0.000 1.152 55 P CA 0.831 63.525 63.100 -0.677 0.000 0.812 55 P CB -0.109 30.994 31.700 -0.994 0.000 0.792 56 V N 0.264 119.724 119.914 -0.756 0.000 2.358 56 V HA -0.216 3.905 4.120 0.002 0.000 0.246 56 V C 2.148 178.091 176.094 -0.252 0.000 1.047 56 V CA 1.915 63.894 62.300 -0.536 0.000 1.035 56 V CB -1.310 30.374 31.823 -0.232 0.000 0.658 56 V HN 0.089 8.279 8.190 -0.000 0.000 0.452 57 N N 0.289 118.872 118.700 -0.194 0.000 2.084 57 N HA -0.156 4.585 4.740 0.002 0.000 0.190 57 N C 1.832 177.292 175.510 -0.084 0.000 1.030 57 N CA 1.272 54.258 53.050 -0.107 0.000 0.849 57 N CB -0.323 38.113 38.487 -0.085 0.000 1.012 57 N HN 0.310 8.690 8.380 -0.000 0.000 0.423 58 K N -0.214 120.119 120.400 -0.112 0.000 2.057 58 K HA -0.062 4.259 4.320 0.002 0.000 0.206 58 K C 1.915 178.526 176.600 0.019 0.000 1.050 58 K CA 0.978 57.237 56.287 -0.047 0.000 0.935 58 K CB -0.574 31.896 32.500 -0.050 0.000 0.715 58 K HN 0.349 8.599 8.250 -0.000 0.000 0.439 59 H N -0.857 118.161 119.070 -0.087 0.000 2.462 59 H HA 0.074 4.631 4.556 0.002 0.000 0.292 59 H C 1.721 177.107 175.328 0.098 0.000 1.049 59 H CA 1.543 57.636 56.048 0.075 0.000 1.334 59 H CB -0.150 29.747 29.762 0.226 0.000 1.404 59 H HN 0.224 8.504 8.280 -0.000 0.000 0.544 60 G N 0.411 109.222 108.800 0.018 0.000 2.408 60 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 60 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 60 G C 1.532 176.428 174.900 -0.007 0.000 1.150 60 G CA 0.556 45.659 45.100 0.005 0.000 0.776 60 G HN 0.371 8.661 8.290 -0.000 0.000 0.542 61 K N -0.101 120.294 120.400 -0.008 0.000 2.057 61 K HA -0.065 4.256 4.320 0.002 0.000 0.207 61 K C 2.710 179.316 176.600 0.011 0.000 1.049 61 K CA 1.523 57.815 56.287 0.008 0.000 0.931 61 K CB -0.378 32.127 32.500 0.008 0.000 0.714 61 K HN 0.181 8.431 8.250 -0.000 0.000 0.440 62 T N 1.978 116.516 114.554 -0.027 0.000 2.708 62 T HA -0.099 4.252 4.350 0.002 0.000 0.266 62 T C 1.872 176.546 174.700 -0.044 0.000 1.037 62 T CA 1.081 63.158 62.100 -0.039 0.000 1.146 62 T CB -0.097 68.737 68.868 -0.057 0.000 0.865 62 T HN 0.059 8.299 8.240 -0.000 0.000 0.435 63 I N 1.321 121.821 120.570 -0.116 0.000 2.163 63 I HA -0.141 4.030 4.170 0.002 0.000 0.243 63 I C 2.402 178.595 176.117 0.128 0.000 1.085 63 I CA 1.458 62.767 61.300 0.015 0.000 1.347 63 I CB -1.173 36.853 38.000 0.044 0.000 1.044 63 I HN 0.282 8.492 8.210 -0.000 0.000 0.408 64 M N 0.672 120.360 119.600 0.146 0.000 2.159 64 M HA -0.095 4.386 4.480 0.002 0.000 0.263 64 M C 2.395 178.855 176.300 0.267 0.000 1.063 64 M CA 1.687 57.143 55.300 0.259 0.000 1.110 64 M CB -1.890 30.811 32.600 0.168 0.000 1.374 64 M HN 0.323 8.613 8.290 -0.000 0.000 0.411 65 G N -0.260 108.635 108.800 0.159 0.000 2.422 65 G HA2 -0.075 3.886 3.960 0.002 0.000 0.218 65 G HA3 -0.075 3.886 3.960 0.002 0.000 0.218 65 G C 1.590 176.563 174.900 0.121 0.000 1.140 65 G CA 0.942 46.125 45.100 0.138 0.000 0.775 65 G HN 0.549 8.839 8.290 -0.000 0.000 0.545 66 G N 0.831 109.697 108.800 0.109 0.000 2.422 66 G HA2 -0.121 3.840 3.960 0.002 0.000 0.218 66 G HA3 -0.121 3.840 3.960 0.002 0.000 0.218 66 G C 1.763 176.699 174.900 0.061 0.000 1.146 66 G CA 0.597 45.746 45.100 0.082 0.000 0.769 66 G HN 0.421 8.711 8.290 -0.000 0.000 0.547 67 L N 0.389 121.679 121.223 0.111 0.000 2.109 67 L HA -0.020 4.321 4.340 0.002 0.000 0.207 67 L C 2.995 179.778 176.870 -0.144 0.000 1.086 67 L CA 0.884 55.737 54.840 0.023 0.000 0.760 67 L CB -0.392 41.776 42.059 0.182 0.000 0.910 67 L HN 0.236 8.466 8.230 -0.000 0.000 0.437 68 V N -1.131 118.840 119.914 0.095 0.000 2.427 68 V HA -0.270 3.851 4.120 0.002 0.000 0.248 68 V C 2.026 178.111 176.094 -0.015 0.000 1.051 68 V CA 2.319 64.656 62.300 0.062 0.000 1.048 68 V CB -0.270 31.795 31.823 0.403 0.000 0.666 68 V HN 0.430 8.620 8.190 -0.000 0.000 0.456 69 D N 0.967 121.379 120.400 0.020 0.000 2.127 69 D HA -0.224 4.417 4.640 0.002 0.000 0.190 69 D C 2.176 178.455 176.300 -0.034 0.000 1.000 69 D CA 2.535 56.534 54.000 -0.001 0.000 0.839 69 D CB -0.526 40.285 40.800 0.017 0.000 0.955 69 D HN 0.613 8.983 8.370 -0.000 0.000 0.446 70 A N -0.204 122.587 122.820 -0.049 0.000 1.917 70 A HA -0.176 4.145 4.320 0.002 0.000 0.219 70 A C 2.624 180.210 177.584 0.003 0.000 1.182 70 A CA 1.941 53.952 52.037 -0.044 0.000 0.633 70 A CB -0.933 18.011 19.000 -0.093 0.000 0.819 70 A HN 0.240 8.390 8.150 -0.000 0.000 0.448 71 V N -0.251 119.597 119.914 -0.109 0.000 2.295 71 V HA -0.273 3.848 4.120 0.002 0.000 0.246 71 V C 3.058 179.072 176.094 -0.132 0.000 1.049 71 V CA 2.015 64.168 62.300 -0.245 0.000 1.024 71 V CB -1.224 30.256 31.823 -0.571 0.000 0.648 71 V HN 0.638 8.828 8.190 -0.000 0.000 0.447 72 A N -0.913 121.856 122.820 -0.085 0.000 1.978 72 A HA -0.169 4.152 4.320 0.002 0.000 0.220 72 A C 2.164 179.727 177.584 -0.035 0.000 1.170 72 A CA 2.139 54.150 52.037 -0.045 0.000 0.636 72 A CB -0.360 18.628 19.000 -0.021 0.000 0.810 72 A HN 0.514 8.664 8.150 -0.000 0.000 0.448 73 S N -0.994 114.687 115.700 -0.032 0.000 2.574 73 S HA 0.272 4.743 4.470 0.002 0.000 0.242 73 S C 1.102 175.691 174.600 -0.018 0.000 0.982 73 S CA -0.376 57.810 58.200 -0.024 0.000 0.977 73 S CB -0.143 63.042 63.200 -0.025 0.000 0.814 73 S HN 0.545 8.855 8.310 -0.000 0.000 0.464 74 I N 1.643 122.206 120.570 -0.011 0.000 2.567 74 I HA -0.195 3.976 4.170 0.002 0.000 0.257 74 I C 1.064 177.181 176.117 0.000 0.000 1.184 74 I CA 1.218 62.529 61.300 0.019 0.000 1.451 74 I CB 0.125 38.128 38.000 0.005 0.000 1.089 74 I HN 0.159 8.369 8.210 -0.000 0.000 0.441 75 D N 0.361 120.753 120.400 -0.014 0.000 2.269 75 D HA -0.085 4.556 4.640 0.002 0.000 0.208 75 D C 0.363 176.653 176.300 -0.017 0.000 0.963 75 D CA 1.028 55.019 54.000 -0.015 0.000 0.864 75 D CB -0.011 40.779 40.800 -0.017 0.000 0.936 75 D HN 0.299 8.669 8.370 -0.000 0.000 0.505 76 D N -0.246 120.142 120.400 -0.021 0.000 2.668 76 D HA 0.103 4.744 4.640 0.002 0.000 0.247 76 D C 1.117 177.396 176.300 -0.035 0.000 1.268 76 D CA -0.224 53.761 54.000 -0.025 0.000 0.842 76 D CB 0.114 40.902 40.800 -0.019 0.000 1.399 76 D HN -0.111 8.259 8.370 -0.000 0.000 0.530 77 L N 1.234 122.427 121.223 -0.050 0.000 2.083 77 L HA -0.144 4.197 4.340 0.002 0.000 0.209 77 L C 1.909 178.736 176.870 -0.072 0.000 1.083 77 L CA 0.775 55.569 54.840 -0.077 0.000 0.752 77 L CB -0.226 41.758 42.059 -0.126 0.000 0.899 77 L HN 0.259 8.489 8.230 -0.000 0.000 0.433 78 N N 0.384 119.050 118.700 -0.057 0.000 2.043 78 N HA -0.180 4.561 4.740 0.002 0.000 0.193 78 N C 1.890 177.385 175.510 -0.025 0.000 1.037 78 N CA 1.741 54.767 53.050 -0.040 0.000 0.851 78 N CB -0.436 38.035 38.487 -0.026 0.000 1.027 78 N HN 0.323 8.703 8.380 -0.000 0.000 0.422 79 A N 0.248 123.056 122.820 -0.021 0.000 1.877 79 A HA -0.016 4.305 4.320 0.002 0.000 0.216 79 A C 2.333 179.909 177.584 -0.013 0.000 1.186 79 A CA 2.001 54.031 52.037 -0.013 0.000 0.620 79 A CB -1.204 17.789 19.000 -0.011 0.000 0.822 79 A HN 0.385 8.535 8.150 -0.000 0.000 0.443 80 G N -0.973 107.813 108.800 -0.022 0.000 2.484 80 G HA2 0.094 4.055 3.960 0.002 0.000 0.218 80 G HA3 0.094 4.055 3.960 0.002 0.000 0.218 80 G C 1.156 176.044 174.900 -0.020 0.000 1.130 80 G CA 0.767 45.854 45.100 -0.020 0.000 0.784 80 G HN 0.429 8.719 8.290 -0.000 0.000 0.543 81 L N 0.404 121.608 121.223 -0.032 0.000 2.818 81 L HA 0.386 4.727 4.340 0.002 0.000 0.243 81 L C 1.998 178.867 176.870 -0.002 0.000 1.185 81 L CA -0.296 54.526 54.840 -0.030 0.000 0.988 81 L CB 0.340 42.350 42.059 -0.081 0.000 1.292 81 L HN 0.136 8.366 8.230 -0.000 0.000 0.519 82 L N 0.760 121.988 121.223 0.008 0.000 2.013 82 L HA -0.257 4.084 4.340 0.002 0.000 0.212 82 L C 2.687 179.589 176.870 0.052 0.000 1.073 82 L CA 1.958 56.815 54.840 0.029 0.000 0.753 82 L CB -0.028 42.043 42.059 0.020 0.000 0.890 82 L HN 0.367 8.597 8.230 -0.000 0.000 0.432 83 A N -0.357 122.492 122.820 0.048 0.000 1.873 83 A HA -0.169 4.152 4.320 0.002 0.000 0.215 83 A C 2.172 179.819 177.584 0.104 0.000 1.186 83 A CA 1.750 53.824 52.037 0.062 0.000 0.616 83 A CB -0.832 18.197 19.000 0.049 0.000 0.823 83 A HN 0.504 8.654 8.150 -0.000 0.000 0.442 84 L N -0.667 120.625 121.223 0.115 0.000 2.141 84 L HA -0.140 4.201 4.340 0.002 0.000 0.209 84 L C 2.916 179.952 176.870 0.278 0.000 1.094 84 L CA 1.330 56.294 54.840 0.207 0.000 0.763 84 L CB -0.347 41.809 42.059 0.161 0.000 0.908 84 L HN 0.516 8.746 8.230 -0.000 0.000 0.437 85 S N -0.403 115.391 115.700 0.156 0.000 2.356 85 S HA -0.211 4.261 4.470 0.002 0.000 0.223 85 S C 1.981 176.726 174.600 0.241 0.000 1.032 85 S CA 1.290 59.604 58.200 0.190 0.000 1.005 85 S CB -0.111 63.162 63.200 0.121 0.000 0.867 85 S HN 0.347 8.657 8.310 -0.000 0.000 0.449 86 E N 0.754 121.071 120.200 0.196 0.000 2.058 86 E HA -0.158 4.193 4.350 0.002 0.000 0.194 86 E C 2.115 178.853 176.600 0.230 0.000 0.997 86 E CA 1.265 57.801 56.400 0.227 0.000 0.801 86 E CB -0.663 29.110 29.700 0.122 0.000 0.746 86 E HN 0.520 8.880 8.360 -0.000 0.000 0.450 87 L N 0.655 121.983 121.223 0.175 0.000 2.012 87 L HA -0.189 4.152 4.340 0.002 0.000 0.210 87 L C 2.024 178.924 176.870 0.048 0.000 1.073 87 L CA 2.018 56.917 54.840 0.098 0.000 0.748 87 L CB -0.625 41.471 42.059 0.060 0.000 0.891 87 L HN 0.118 8.348 8.230 -0.000 0.000 0.431 88 H N -0.819 118.337 119.070 0.143 0.000 2.462 88 H HA 0.119 4.676 4.556 0.002 0.000 0.292 88 H C 2.102 177.438 175.328 0.014 0.000 1.049 88 H CA 1.174 57.337 56.048 0.192 0.000 1.334 88 H CB -0.176 29.849 29.762 0.438 0.000 1.404 88 H HN 0.526 8.806 8.280 -0.000 0.000 0.544 89 A N -0.119 122.559 122.820 -0.237 0.000 1.855 89 A HA -0.026 4.295 4.320 0.002 0.000 0.213 89 A C 1.517 178.656 177.584 -0.742 0.000 1.195 89 A CA 1.207 52.612 52.037 -1.053 0.000 0.610 89 A CB -0.374 17.766 19.000 -1.433 0.000 0.837 89 A HN 0.300 8.450 8.150 -0.000 0.000 0.444 90 F N -0.630 119.211 119.950 -0.183 0.000 2.453 90 F HA 0.080 4.608 4.527 0.002 0.000 0.284 90 F C 2.606 178.363 175.800 -0.071 0.000 1.065 90 F CA 1.300 59.231 58.000 -0.115 0.000 1.411 90 F CB -0.580 38.364 39.000 -0.093 0.000 1.131 90 F HN 0.060 8.360 8.300 -0.000 0.000 0.582 91 T N 1.720 116.338 114.554 0.106 0.000 2.668 91 T HA 0.063 4.414 4.350 0.002 0.000 0.258 91 T C 1.025 175.724 174.700 -0.001 0.000 1.051 91 T CA 0.794 62.917 62.100 0.039 0.000 1.155 91 T CB -0.540 68.341 68.868 0.020 0.000 0.864 91 T HN -0.120 8.120 8.240 -0.000 0.000 0.413 92 L N 0.331 121.535 121.223 -0.031 0.000 2.479 92 L HA 0.563 4.904 4.340 0.002 0.000 0.249 92 L C 0.847 177.710 176.870 -0.011 0.000 1.178 92 L CA -0.710 54.119 54.840 -0.018 0.000 0.811 92 L CB 0.193 42.210 42.059 -0.070 0.000 1.187 92 L HN -0.033 8.197 8.230 -0.000 0.000 0.480 93 R N -0.013 120.514 120.500 0.046 0.000 2.711 93 R HA 0.316 4.657 4.340 0.002 0.000 0.350 93 R C -1.421 174.978 176.300 0.164 0.000 1.146 93 R CA -0.279 55.833 56.100 0.020 0.000 1.190 93 R CB 0.216 30.496 30.300 -0.034 0.000 1.312 93 R HN 0.417 8.687 8.270 -0.000 0.000 0.635 94 V N 1.823 121.821 119.914 0.140 0.000 2.584 94 V HA -0.098 4.023 4.120 0.002 0.000 0.303 94 V C 0.546 176.596 176.094 -0.074 0.000 1.035 94 V CA 0.542 62.774 62.300 -0.113 0.000 1.172 94 V CB 0.368 31.983 31.823 -0.347 0.000 0.896 94 V HN 0.457 8.647 8.190 -0.000 0.000 0.486 95 D N 7.530 127.873 120.400 -0.095 0.000 2.363 95 D HA 0.083 4.724 4.640 0.002 0.000 0.263 95 D C -1.497 174.536 176.300 -0.445 0.000 1.258 95 D CA -1.683 52.227 54.000 -0.150 0.000 0.907 95 D CB 1.635 42.415 40.800 -0.032 0.000 1.107 95 D HN 0.299 8.669 8.370 -0.000 0.000 0.495 96 P HA -0.074 4.346 4.420 -0.000 0.000 0.228 96 P C 0.938 178.037 177.300 -0.336 0.000 1.151 96 P CA 0.750 63.472 63.100 -0.629 0.000 0.770 96 P CB 0.187 31.656 31.700 -0.385 0.000 0.786 97 A N 0.100 122.775 122.820 -0.242 0.000 2.042 97 A HA -0.262 4.059 4.320 0.002 0.000 0.222 97 A C 2.099 179.573 177.584 -0.184 0.000 1.167 97 A CA 1.785 53.728 52.037 -0.156 0.000 0.649 97 A CB -1.160 17.776 19.000 -0.106 0.000 0.809 97 A HN 0.207 8.357 8.150 -0.000 0.000 0.457 98 N N -1.119 117.398 118.700 -0.305 0.000 2.354 98 N HA -0.043 4.698 4.740 0.002 0.000 0.179 98 N C 1.211 176.586 175.510 -0.224 0.000 1.021 98 N CA 0.910 53.788 53.050 -0.286 0.000 0.887 98 N CB -0.383 37.882 38.487 -0.370 0.000 0.974 98 N HN 0.467 8.847 8.380 -0.000 0.000 0.437 99 F N 2.024 121.895 119.950 -0.132 0.000 2.126 99 F HA -0.161 4.367 4.527 0.002 0.000 0.299 99 F C 2.463 178.202 175.800 -0.102 0.000 1.096 99 F CA 1.024 58.952 58.000 -0.121 0.000 1.255 99 F CB -0.699 38.215 39.000 -0.143 0.000 0.997 99 F HN 0.048 8.348 8.300 -0.000 0.000 0.479 100 K N 0.808 121.244 120.400 0.060 0.000 2.147 100 K HA -0.147 4.174 4.320 0.002 0.000 0.205 100 K C 1.912 178.469 176.600 -0.072 0.000 1.049 100 K CA 1.470 57.758 56.287 0.001 0.000 0.936 100 K CB -0.379 32.107 32.500 -0.023 0.000 0.722 100 K HN 0.286 8.536 8.250 -0.000 0.000 0.446 101 I N 0.601 121.078 120.570 -0.155 0.000 2.233 101 I HA -0.219 3.952 4.170 0.002 0.000 0.243 101 I C 2.209 178.226 176.117 -0.167 0.000 1.093 101 I CA 0.445 61.555 61.300 -0.317 0.000 1.380 101 I CB -0.264 37.455 38.000 -0.469 0.000 1.067 101 I HN 0.200 8.410 8.210 -0.000 0.000 0.413 102 L N 0.505 121.689 121.223 -0.065 0.000 2.042 102 L HA -0.195 4.146 4.340 0.002 0.000 0.210 102 L C 2.601 179.419 176.870 -0.087 0.000 1.076 102 L CA 1.848 56.680 54.840 -0.012 0.000 0.749 102 L CB -0.728 41.376 42.059 0.074 0.000 0.893 102 L HN 0.099 8.329 8.230 -0.000 0.000 0.432 103 S N -1.251 114.370 115.700 -0.130 0.000 2.353 103 S HA -0.315 4.156 4.470 0.002 0.000 0.222 103 S C 1.956 176.369 174.600 -0.312 0.000 1.035 103 S CA 1.621 59.595 58.200 -0.377 0.000 1.025 103 S CB -0.688 62.404 63.200 -0.179 0.000 0.902 103 S HN 0.774 9.084 8.310 -0.000 0.000 0.440 104 H N 0.527 119.490 119.070 -0.180 0.000 2.319 104 H HA -0.107 4.450 4.556 0.002 0.000 0.299 104 H C 2.174 177.466 175.328 -0.061 0.000 1.092 104 H CA 1.899 57.896 56.048 -0.085 0.000 1.302 104 H CB -0.730 29.001 29.762 -0.053 0.000 1.373 104 H HN 0.387 8.667 8.280 -0.000 0.000 0.497 105 C N -0.016 119.228 119.300 -0.094 0.000 2.425 105 C HA -0.085 4.376 4.460 0.002 0.000 0.277 105 C C 2.882 177.807 174.990 -0.108 0.000 1.280 105 C CA 1.025 59.995 59.018 -0.081 0.000 1.744 105 C CB -1.055 26.713 27.740 0.046 0.000 1.989 105 C HN 0.598 8.828 8.230 -0.000 0.000 0.491 106 I N 0.426 120.917 120.570 -0.132 0.000 2.202 106 I HA -0.199 3.972 4.170 0.002 0.000 0.242 106 I C 2.456 178.535 176.117 -0.064 0.000 1.091 106 I CA 1.443 62.685 61.300 -0.096 0.000 1.368 106 I CB -0.481 37.431 38.000 -0.147 0.000 1.058 106 I HN 0.303 8.513 8.210 -0.000 0.000 0.410 107 L N 0.072 121.217 121.223 -0.129 0.000 2.012 107 L HA -0.223 4.118 4.340 0.002 0.000 0.210 107 L C 2.658 179.449 176.870 -0.132 0.000 1.073 107 L CA 1.234 56.099 54.840 0.041 0.000 0.748 107 L CB -0.642 41.454 42.059 0.062 0.000 0.891 107 L HN 0.112 8.342 8.230 -0.000 0.000 0.431 108 V N -0.354 119.397 119.914 -0.271 0.000 2.287 108 V HA -0.323 3.798 4.120 0.002 0.000 0.248 108 V C 2.451 178.433 176.094 -0.186 0.000 1.053 108 V CA 2.051 64.175 62.300 -0.293 0.000 1.027 108 V CB -0.545 31.088 31.823 -0.318 0.000 0.646 108 V HN 0.480 8.670 8.190 -0.000 0.000 0.447 109 Q N 0.253 119.992 119.800 -0.102 0.000 2.084 109 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 109 Q C 1.995 178.000 176.000 0.008 0.000 0.978 109 Q CA 1.953 57.732 55.803 -0.040 0.000 0.844 109 Q CB -0.539 28.195 28.738 -0.006 0.000 0.898 109 Q HN 0.618 8.888 8.270 -0.000 0.000 0.426 110 L N -0.159 121.109 121.223 0.074 0.000 2.083 110 L HA -0.114 4.227 4.340 0.002 0.000 0.209 110 L C 2.431 179.430 176.870 0.215 0.000 1.083 110 L CA 0.964 55.964 54.840 0.266 0.000 0.752 110 L CB -0.791 41.500 42.059 0.386 0.000 0.899 110 L HN 0.340 8.570 8.230 -0.000 0.000 0.433 111 A N 0.225 122.866 122.820 -0.298 0.000 1.940 111 A HA -0.187 4.134 4.320 0.002 0.000 0.219 111 A C 2.336 179.789 177.584 -0.217 0.000 1.176 111 A CA 1.952 53.605 52.037 -0.640 0.000 0.631 111 A CB -0.967 17.415 19.000 -1.031 0.000 0.814 111 A HN 0.351 8.501 8.150 -0.000 0.000 0.446 112 V N -2.140 117.685 119.914 -0.149 0.000 2.594 112 V HA -0.141 3.980 4.120 0.002 0.000 0.253 112 V C 1.985 178.015 176.094 -0.106 0.000 1.069 112 V CA 2.609 64.846 62.300 -0.106 0.000 1.082 112 V CB -0.597 31.172 31.823 -0.091 0.000 0.680 112 V HN 0.558 8.748 8.190 -0.000 0.000 0.469 113 K N -0.943 119.393 120.400 -0.107 0.000 2.313 113 K HA 0.282 4.603 4.320 0.002 0.000 0.197 113 K C 0.419 176.729 176.600 -0.484 0.000 1.061 113 K CA 0.253 56.336 56.287 -0.340 0.000 0.980 113 K CB 0.306 32.523 32.500 -0.471 0.000 0.888 113 K HN 0.521 8.771 8.250 -0.000 0.000 0.502 114 F N 1.327 121.316 119.950 0.065 0.000 2.679 114 F HA 0.307 4.835 4.527 0.001 0.000 0.354 114 F C -1.973 173.958 175.800 0.219 0.000 1.423 114 F CA -1.981 56.095 58.000 0.127 0.000 1.141 114 F CB 1.410 40.499 39.000 0.147 0.000 1.168 114 F HN -0.026 8.274 8.300 -0.000 0.000 0.530 115 P HA -0.198 4.222 4.420 -0.000 0.000 0.218 115 P C 1.047 178.513 177.300 0.277 0.000 1.148 115 P CA 1.511 64.734 63.100 0.205 0.000 0.822 115 P CB 0.281 32.028 31.700 0.078 0.000 0.784 116 K N -0.413 120.124 120.400 0.230 0.000 2.283 116 K HA -0.081 4.240 4.320 0.002 0.000 0.202 116 K C 1.524 178.253 176.600 0.215 0.000 1.048 116 K CA 0.925 57.326 56.287 0.190 0.000 0.948 116 K CB -0.317 32.267 32.500 0.141 0.000 0.742 116 K HN 0.127 8.377 8.250 -0.000 0.000 0.458 117 D N -0.047 120.526 120.400 0.288 0.000 2.363 117 D HA -0.041 4.600 4.640 0.002 0.000 0.220 117 D C -0.062 176.326 176.300 0.146 0.000 0.994 117 D CA 0.686 54.806 54.000 0.201 0.000 0.890 117 D CB 0.156 41.053 40.800 0.161 0.000 0.906 117 D HN 0.084 8.454 8.370 -0.000 0.000 0.530 118 F N 1.605 121.670 119.950 0.192 0.000 2.759 118 F HA 0.087 4.614 4.527 0.001 0.000 0.322 118 F C 1.036 176.909 175.800 0.121 0.000 1.199 118 F CA -0.483 57.625 58.000 0.180 0.000 1.272 118 F CB -0.241 38.853 39.000 0.157 0.000 1.467 118 F HN -0.281 8.019 8.300 -0.000 0.000 0.561 119 T N -2.170 112.470 114.554 0.143 0.000 2.802 119 T HA 0.117 4.468 4.350 0.002 0.000 0.305 119 T C -1.584 173.175 174.700 0.098 0.000 1.053 119 T CA -1.478 60.684 62.100 0.103 0.000 1.058 119 T CB 1.080 69.971 68.868 0.039 0.000 0.988 119 T HN 0.010 8.250 8.240 -0.000 0.000 0.539 120 P HA -0.045 4.375 4.420 -0.000 0.000 0.215 120 P C 1.398 178.687 177.300 -0.020 0.000 1.153 120 P CA 1.040 64.174 63.100 0.057 0.000 0.853 120 P CB 0.079 31.795 31.700 0.026 0.000 0.788 121 E N -0.797 119.376 120.200 -0.045 0.000 2.106 121 E HA -0.098 4.253 4.350 0.002 0.000 0.192 121 E C 1.977 178.476 176.600 -0.169 0.000 0.984 121 E CA 0.747 57.097 56.400 -0.085 0.000 0.806 121 E CB -0.495 29.167 29.700 -0.063 0.000 0.750 121 E HN -0.002 8.358 8.360 -0.000 0.000 0.458 122 V N 0.682 120.453 119.914 -0.239 0.000 2.307 122 V HA -0.294 3.827 4.120 0.002 0.000 0.245 122 V C 2.233 177.752 176.094 -0.959 0.000 1.045 122 V CA 2.204 64.171 62.300 -0.555 0.000 1.024 122 V CB -0.547 30.983 31.823 -0.488 0.000 0.651 122 V HN 0.426 8.616 8.190 -0.000 0.000 0.449 123 H N -0.656 118.035 119.070 -0.632 0.000 2.353 123 H HA -0.249 4.308 4.556 0.001 0.000 0.298 123 H C 2.247 177.502 175.328 -0.121 0.000 1.103 123 H CA 1.952 57.838 56.048 -0.270 0.000 1.293 123 H CB 0.094 29.921 29.762 0.108 0.000 1.372 123 H HN 0.326 8.606 8.280 -0.000 0.000 0.501 124 L N 0.497 121.694 121.223 -0.043 0.000 2.042 124 L HA -0.177 4.164 4.340 0.002 0.000 0.210 124 L C 2.313 179.177 176.870 -0.011 0.000 1.076 124 L CA 1.992 56.804 54.840 -0.045 0.000 0.749 124 L CB -0.877 41.135 42.059 -0.079 0.000 0.893 124 L HN 0.179 8.409 8.230 -0.000 0.000 0.432 125 S N -1.253 114.375 115.700 -0.120 0.000 2.368 125 S HA -0.146 4.325 4.470 0.002 0.000 0.224 125 S C 1.821 176.486 174.600 0.108 0.000 1.029 125 S CA 1.284 59.449 58.200 -0.057 0.000 0.988 125 S CB -0.517 62.603 63.200 -0.133 0.000 0.838 125 S HN 0.537 8.847 8.310 -0.000 0.000 0.462 126 Y N 1.766 122.116 120.300 0.084 0.000 2.181 126 Y HA -0.085 4.466 4.550 0.002 0.000 0.288 126 Y C 2.373 178.463 175.900 0.318 0.000 1.146 126 Y CA 0.426 58.615 58.100 0.148 0.000 1.164 126 Y CB -1.289 37.285 38.460 0.190 0.000 0.982 126 Y HN 0.278 8.558 8.280 -0.000 0.000 0.515 127 D N -0.091 120.604 120.400 0.491 0.000 2.144 127 D HA -0.119 4.522 4.640 0.002 0.000 0.200 127 D C 1.855 178.316 176.300 0.269 0.000 0.978 127 D CA 1.260 55.521 54.000 0.435 0.000 0.833 127 D CB 0.053 41.066 40.800 0.355 0.000 0.961 127 D HN 0.205 8.575 8.370 -0.000 0.000 0.470 128 K N -0.697 119.812 120.400 0.183 0.000 2.057 128 K HA -0.121 4.200 4.320 0.002 0.000 0.207 128 K C 1.994 178.645 176.600 0.085 0.000 1.049 128 K CA 0.824 57.173 56.287 0.104 0.000 0.931 128 K CB -0.328 32.213 32.500 0.068 0.000 0.714 128 K HN 0.178 8.428 8.250 -0.000 0.000 0.440 129 F N 1.191 121.103 119.950 -0.063 0.000 2.046 129 F HA -0.233 4.295 4.527 0.002 0.000 0.297 129 F C 1.774 177.426 175.800 -0.246 0.000 1.123 129 F CA 1.551 59.417 58.000 -0.223 0.000 1.199 129 F CB -0.386 38.383 39.000 -0.385 0.000 0.972 129 F HN -0.123 8.177 8.300 -0.000 0.000 0.474 130 F N -0.178 119.724 119.950 -0.080 0.000 2.234 130 F HA -0.110 4.418 4.527 0.001 0.000 0.299 130 F C 2.968 178.664 175.800 -0.173 0.000 1.087 130 F CA 1.402 59.287 58.000 -0.192 0.000 1.340 130 F CB -1.385 37.632 39.000 0.029 0.000 1.031 130 F HN 0.082 8.382 8.300 -0.000 0.000 0.500 131 S N -0.075 115.665 115.700 0.068 0.000 2.368 131 S HA -0.145 4.326 4.470 0.002 0.000 0.224 131 S C 2.351 176.900 174.600 -0.085 0.000 1.029 131 S CA 1.104 59.311 58.200 0.011 0.000 0.988 131 S CB -0.499 62.723 63.200 0.037 0.000 0.838 131 S HN 0.279 8.589 8.310 -0.000 0.000 0.462 132 A N 0.852 123.588 122.820 -0.141 0.000 1.933 132 A HA 0.012 4.334 4.320 0.002 0.000 0.218 132 A C 2.323 179.740 177.584 -0.279 0.000 1.175 132 A CA 1.708 53.634 52.037 -0.186 0.000 0.628 132 A CB -1.032 17.867 19.000 -0.168 0.000 0.814 132 A HN 0.451 8.601 8.150 -0.000 0.000 0.444 133 V N -0.071 119.586 119.914 -0.429 0.000 2.255 133 V HA -0.287 3.834 4.120 0.002 0.000 0.247 133 V C 3.080 178.953 176.094 -0.368 0.000 1.051 133 V CA 2.099 64.127 62.300 -0.452 0.000 1.018 133 V CB -1.315 30.168 31.823 -0.567 0.000 0.641 133 V HN 0.621 8.811 8.190 -0.000 0.000 0.445 134 A N -0.338 122.304 122.820 -0.297 0.000 1.902 134 A HA -0.243 4.078 4.320 0.002 0.000 0.217 134 A C 2.379 179.784 177.584 -0.297 0.000 1.181 134 A CA 1.939 53.771 52.037 -0.341 0.000 0.623 134 A CB -0.548 18.393 19.000 -0.098 0.000 0.818 134 A HN 0.495 8.645 8.150 -0.000 0.000 0.443 135 R N -0.698 119.693 120.500 -0.182 0.000 2.091 135 R HA -0.127 4.214 4.340 0.002 0.000 0.238 135 R C 2.487 178.701 176.300 -0.144 0.000 1.136 135 R CA 1.255 57.278 56.100 -0.130 0.000 0.959 135 R CB -0.464 29.782 30.300 -0.090 0.000 0.856 135 R HN 0.534 8.804 8.270 -0.000 0.000 0.437 136 A N 1.008 123.719 122.820 -0.182 0.000 1.902 136 A HA -0.124 4.197 4.320 0.002 0.000 0.217 136 A C 2.119 179.598 177.584 -0.175 0.000 1.181 136 A CA 1.159 53.101 52.037 -0.158 0.000 0.623 136 A CB -0.455 18.441 19.000 -0.173 0.000 0.818 136 A HN 0.200 8.350 8.150 -0.000 0.000 0.443 137 L N -1.058 119.958 121.223 -0.345 0.000 2.291 137 L HA -0.080 4.261 4.340 0.002 0.000 0.214 137 L C 2.754 179.525 176.870 -0.166 0.000 1.120 137 L CA 0.732 55.314 54.840 -0.430 0.000 0.799 137 L CB -0.285 41.118 42.059 -1.093 0.000 0.925 137 L HN 0.428 8.658 8.230 -0.000 0.000 0.446 138 A N -1.057 121.664 122.820 -0.165 0.000 2.169 138 A HA -0.064 4.257 4.320 0.002 0.000 0.212 138 A C 2.086 179.768 177.584 0.163 0.000 1.153 138 A CA 0.401 52.426 52.037 -0.020 0.000 0.756 138 A CB -0.138 18.796 19.000 -0.111 0.000 0.813 138 A HN 0.213 8.363 8.150 -0.000 0.000 0.471 139 E N 0.851 121.118 120.200 0.111 0.000 2.097 139 E HA -0.176 4.175 4.350 0.002 0.000 0.196 139 E C 0.929 177.645 176.600 0.193 0.000 1.000 139 E CA 1.023 57.492 56.400 0.116 0.000 0.804 139 E CB -0.065 29.672 29.700 0.061 0.000 0.740 139 E HN 0.368 8.728 8.360 -0.000 0.000 0.454 140 K N 0.125 120.683 120.400 0.264 0.000 2.458 140 K HA 0.006 4.327 4.320 0.002 0.000 0.194 140 K C 1.540 178.287 176.600 0.245 0.000 1.024 140 K CA 0.001 56.444 56.287 0.260 0.000 1.108 140 K CB -0.233 32.423 32.500 0.260 0.000 0.846 140 K HN 0.229 8.479 8.250 -0.000 0.000 0.518 141 Y N 1.588 121.933 120.300 0.076 0.000 2.242 141 Y HA -0.169 4.382 4.550 0.002 0.000 0.291 141 Y C 1.287 177.195 175.900 0.013 0.000 1.137 141 Y CA 0.922 59.008 58.100 -0.023 0.000 1.181 141 Y CB 0.144 38.595 38.460 -0.016 0.000 0.989 141 Y HN 0.158 8.438 8.280 -0.000 0.000 0.527 142 R N 0.000 120.617 120.500 0.196 0.000 2.786 142 R HA 0.000 4.341 4.340 0.002 0.000 0.208 142 R CA 0.000 56.183 56.100 0.139 0.000 0.921 142 R CB 0.000 30.365 30.300 0.109 0.000 0.687 142 R HN 0.000 8.270 8.270 -0.000 0.000 0.535