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 1g1b_1_B DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYCKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL CADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 0.000 174.639 174.600 0.065 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.227 63.200 0.044 0.000 0.593 2 H N 3.986 123.054 119.070 -0.004 0.000 2.679 2 H HA 0.283 4.441 4.556 -0.664 0.000 0.369 2 H C -2.155 173.172 175.328 -0.002 0.000 1.178 2 H CA -0.796 55.252 56.048 -0.001 0.000 1.419 2 H CB 1.004 30.768 29.762 0.004 0.000 1.458 2 H HN 0.030 8.310 8.280 -0.000 0.000 0.605 3 P HA -0.117 4.303 4.420 -0.000 0.000 0.218 3 P C 0.802 178.182 177.300 0.133 0.000 1.149 3 P CA 1.947 65.023 63.100 -0.040 0.000 0.817 3 P CB 0.003 31.618 31.700 -0.142 0.000 0.785 4 A N -0.573 122.498 122.820 0.418 0.000 1.978 4 A HA -0.160 3.760 4.320 -0.665 0.000 0.220 4 A C 1.989 179.645 177.584 0.119 0.000 1.170 4 A CA 1.319 53.500 52.037 0.240 0.000 0.636 4 A CB -1.380 17.724 19.000 0.173 0.000 0.810 4 A HN 0.077 8.227 8.150 -0.000 0.000 0.448 5 L N -0.708 120.591 121.223 0.126 0.000 2.109 5 L HA -0.077 3.864 4.340 -0.665 0.000 0.207 5 L C 2.607 179.506 176.870 0.047 0.000 1.086 5 L CA 2.103 56.982 54.840 0.065 0.000 0.760 5 L CB -2.009 40.087 42.059 0.061 0.000 0.910 5 L HN 0.332 8.562 8.230 -0.000 0.000 0.437 6 T N -0.711 113.871 114.554 0.047 0.000 2.708 6 T HA -0.269 3.682 4.350 -0.665 0.000 0.266 6 T C 1.873 176.582 174.700 0.015 0.000 1.037 6 T CA 1.467 63.581 62.100 0.023 0.000 1.146 6 T CB -0.055 68.819 68.868 0.011 0.000 0.865 6 T HN 0.298 8.538 8.240 -0.000 0.000 0.435 7 Q N 0.052 119.865 119.800 0.021 0.000 2.224 7 Q HA 0.003 3.944 4.340 -0.665 0.000 0.203 7 Q C 2.212 178.211 176.000 -0.001 0.000 0.970 7 Q CA 0.830 56.636 55.803 0.005 0.000 0.865 7 Q CB -0.200 28.545 28.738 0.013 0.000 0.922 7 Q HN 0.511 8.781 8.270 -0.000 0.000 0.445 8 L N -0.048 121.185 121.223 0.017 0.000 2.072 8 L HA -0.098 3.843 4.340 -0.665 0.000 0.205 8 L C 1.896 178.783 176.870 0.028 0.000 1.079 8 L CA 1.194 56.047 54.840 0.021 0.000 0.752 8 L CB 0.032 42.109 42.059 0.030 0.000 0.906 8 L HN 0.066 8.296 8.230 -0.000 0.000 0.436 9 R N -0.389 120.128 120.500 0.029 0.000 2.307 9 R HA 0.103 4.044 4.340 -0.665 0.000 0.199 9 R C 1.608 177.920 176.300 0.021 0.000 1.000 9 R CA 0.597 56.721 56.100 0.041 0.000 1.023 9 R CB -0.091 30.232 30.300 0.038 0.000 0.908 9 R HN 0.376 8.646 8.270 -0.000 0.000 0.473 10 A N 0.673 123.485 122.820 -0.013 0.000 2.345 10 A HA 0.191 4.111 4.320 -0.665 0.000 0.225 10 A C 0.516 178.039 177.584 -0.101 0.000 1.243 10 A CA -0.300 51.715 52.037 -0.037 0.000 0.875 10 A CB 0.085 19.066 19.000 -0.032 0.000 0.929 10 A HN 0.114 8.264 8.150 -0.000 0.000 0.502 11 L N 1.286 122.402 121.223 -0.178 0.000 2.499 11 L HA 0.077 4.018 4.340 -0.665 0.000 0.273 11 L C 0.412 177.005 176.870 -0.461 0.000 1.195 11 L CA 0.196 54.810 54.840 -0.376 0.000 0.882 11 L CB 0.344 42.010 42.059 -0.655 0.000 1.133 11 L HN 0.319 8.549 8.230 -0.000 0.000 0.483 12 R N 3.955 124.266 120.500 -0.315 0.000 2.229 12 R HA 0.298 4.238 4.340 -0.665 0.000 0.332 12 R C -1.361 174.855 176.300 -0.139 0.000 0.989 12 R CA -0.463 55.542 56.100 -0.159 0.000 0.842 12 R CB 0.764 31.024 30.300 -0.068 0.000 1.119 12 R HN 0.424 8.694 8.270 -0.000 0.000 0.456 13 Y N 1.775 122.119 120.300 0.072 0.000 2.854 13 Y HA 0.207 4.356 4.550 -0.669 0.000 0.330 13 Y C 0.018 175.967 175.900 0.080 0.000 1.037 13 Y CA -0.706 57.451 58.100 0.095 0.000 1.263 13 Y CB 1.108 39.626 38.460 0.096 0.000 1.120 13 Y HN 0.518 8.798 8.280 -0.000 0.000 0.532 14 C N 3.239 122.675 119.300 0.226 0.000 2.373 14 C HA 0.082 4.142 4.460 -0.665 0.000 0.354 14 C C 2.007 177.086 174.990 0.149 0.000 1.249 14 C CA -0.796 58.315 59.018 0.156 0.000 1.784 14 C CB -0.032 27.773 27.740 0.107 0.000 2.408 14 C HN 0.882 9.112 8.230 -0.000 0.000 0.542 15 K N 2.275 122.734 120.400 0.099 0.000 2.587 15 K HA -0.150 3.770 4.320 -0.665 0.000 0.196 15 K C 0.394 177.040 176.600 0.077 0.000 1.046 15 K CA 1.157 57.486 56.287 0.071 0.000 0.930 15 K CB 0.058 32.546 32.500 -0.019 0.000 0.771 15 K HN 0.749 8.999 8.250 -0.000 0.000 0.492 16 E N 1.624 121.874 120.200 0.083 0.000 1.932 16 E HA 0.052 4.002 4.350 -0.665 0.000 0.275 16 E C -0.467 176.187 176.600 0.089 0.000 1.159 16 E CA -0.181 56.263 56.400 0.073 0.000 0.905 16 E CB 0.377 30.118 29.700 0.067 0.000 1.059 16 E HN 0.257 8.617 8.360 -0.000 0.000 0.400 17 I N 6.174 126.786 120.570 0.071 0.000 2.578 17 I HA 0.015 3.786 4.170 -0.665 0.000 0.286 17 I C -1.252 174.896 176.117 0.051 0.000 1.126 17 I CA -1.493 59.843 61.300 0.060 0.000 1.380 17 I CB -0.279 37.742 38.000 0.035 0.000 1.408 17 I HN 0.272 8.482 8.210 -0.000 0.000 0.532 18 P HA -0.013 4.407 4.420 -0.000 0.000 0.266 18 P C -0.415 176.902 177.300 0.028 0.000 1.193 18 P CA -0.420 62.728 63.100 0.080 0.000 0.770 18 P CB 0.768 32.565 31.700 0.162 0.000 0.836 19 A N 4.151 126.994 122.820 0.038 0.000 2.981 19 A HA 0.315 4.236 4.320 -0.665 0.000 0.280 19 A C 0.644 178.232 177.584 0.006 0.000 1.743 19 A CA -0.331 51.716 52.037 0.016 0.000 1.430 19 A CB -1.294 17.720 19.000 0.024 0.000 1.085 19 A HN 0.472 8.622 8.150 -0.000 0.000 0.597 20 L N 1.025 122.226 121.223 -0.036 0.000 2.416 20 L HA 0.347 4.287 4.340 -0.665 0.000 0.263 20 L C 0.866 177.702 176.870 -0.056 0.000 1.065 20 L CA -1.141 53.664 54.840 -0.057 0.000 0.798 20 L CB 0.598 42.552 42.059 -0.175 0.000 1.267 20 L HN 0.674 8.904 8.230 -0.000 0.000 0.467 21 D N 0.766 121.138 120.400 -0.048 0.000 2.443 21 D HA -0.017 4.223 4.640 -0.665 0.000 0.239 21 D C -2.002 174.262 176.300 -0.060 0.000 1.136 21 D CA -1.003 52.974 54.000 -0.038 0.000 0.879 21 D CB 1.576 42.363 40.800 -0.021 0.000 1.195 21 D HN 0.200 8.570 8.370 -0.000 0.000 0.443 22 P HA -0.192 4.228 4.420 -0.000 0.000 0.217 22 P C 1.300 178.556 177.300 -0.073 0.000 1.151 22 P CA 1.236 64.300 63.100 -0.060 0.000 0.849 22 P CB 0.106 31.777 31.700 -0.048 0.000 0.787 23 Q N -0.958 118.809 119.800 -0.055 0.000 2.137 23 Q HA -0.085 3.856 4.340 -0.665 0.000 0.198 23 Q C 1.962 177.959 176.000 -0.005 0.000 0.960 23 Q CA 0.793 56.566 55.803 -0.051 0.000 0.847 23 Q CB -0.617 28.112 28.738 -0.015 0.000 0.915 23 Q HN 0.148 8.418 8.270 -0.000 0.000 0.448 24 L N 0.851 122.055 121.223 -0.032 0.000 2.046 24 L HA -0.152 3.789 4.340 -0.665 0.000 0.208 24 L C 2.085 178.851 176.870 -0.173 0.000 1.077 24 L CA 1.568 56.341 54.840 -0.112 0.000 0.747 24 L CB -0.736 41.170 42.059 -0.254 0.000 0.896 24 L HN 0.213 8.443 8.230 -0.000 0.000 0.432 25 L N -0.670 120.452 121.223 -0.169 0.000 2.141 25 L HA -0.212 3.728 4.340 -0.665 0.000 0.209 25 L C 2.217 179.015 176.870 -0.119 0.000 1.094 25 L CA 1.589 56.332 54.840 -0.161 0.000 0.763 25 L CB -0.587 41.400 42.059 -0.122 0.000 0.908 25 L HN 0.383 8.613 8.230 -0.000 0.000 0.437 26 D N -0.788 119.538 120.400 -0.124 0.000 2.117 26 D HA -0.221 4.020 4.640 -0.665 0.000 0.197 26 D C 1.980 178.176 176.300 -0.174 0.000 0.987 26 D CA 1.466 55.362 54.000 -0.172 0.000 0.829 26 D CB -0.041 40.610 40.800 -0.248 0.000 0.961 26 D HN 0.209 8.579 8.370 -0.000 0.000 0.460 27 W N 0.293 121.474 121.300 -0.200 0.000 2.380 27 W HA 0.019 4.693 4.660 0.025 0.000 0.317 27 W C 2.347 178.704 176.519 -0.271 0.000 1.196 27 W CA 0.361 57.564 57.345 -0.236 0.000 1.307 27 W CB -0.403 28.850 29.460 -0.345 0.000 1.157 27 W HN -0.020 8.160 8.180 -0.000 0.000 0.483 28 L N -0.085 121.083 121.223 -0.091 0.000 2.127 28 L HA -0.203 3.738 4.340 -0.665 0.000 0.211 28 L C 1.744 178.612 176.870 -0.003 0.000 1.089 28 L CA 1.054 55.806 54.840 -0.148 0.000 0.757 28 L CB -0.718 41.170 42.059 -0.285 0.000 0.899 28 L HN 0.076 8.306 8.230 -0.000 0.000 0.434 29 L N -0.214 120.995 121.223 -0.023 0.000 2.700 29 L HA 0.157 4.098 4.340 -0.665 0.000 0.234 29 L C 0.424 177.292 176.870 -0.003 0.000 1.156 29 L CA -0.632 54.206 54.840 -0.004 0.000 0.946 29 L CB 0.212 42.256 42.059 -0.026 0.000 1.216 29 L HN 0.144 8.374 8.230 -0.000 0.000 0.493 30 L N 1.310 122.535 121.223 0.004 0.000 2.559 30 L HA -0.084 3.857 4.340 -0.665 0.000 0.282 30 L C 0.918 177.794 176.870 0.010 0.000 1.232 30 L CA 0.700 55.534 54.840 -0.010 0.000 0.885 30 L CB 0.272 42.329 42.059 -0.003 0.000 1.131 30 L HN 0.139 8.369 8.230 -0.000 0.000 0.498 31 E N 3.659 123.854 120.200 -0.008 0.000 2.232 31 E HA 0.181 4.132 4.350 -0.665 0.000 0.296 31 E C -1.035 175.566 176.600 0.002 0.000 1.372 31 E CA -0.103 56.293 56.400 -0.006 0.000 1.527 31 E CB -0.059 29.632 29.700 -0.016 0.000 1.424 31 E HN 0.718 9.078 8.360 -0.000 0.000 0.485 32 D N -0.424 119.986 120.400 0.018 0.000 2.808 32 D HA 0.036 4.277 4.640 -0.665 0.000 0.294 32 D C -0.742 175.585 176.300 0.046 0.000 1.278 32 D CA -0.326 53.694 54.000 0.034 0.000 0.756 32 D CB 0.873 41.696 40.800 0.040 0.000 1.271 32 D HN 0.210 8.580 8.370 -0.000 0.000 0.425 33 S N -0.051 115.685 115.700 0.060 0.000 2.641 33 S HA 0.247 4.318 4.470 -0.665 0.000 0.261 33 S C 1.279 175.886 174.600 0.011 0.000 1.257 33 S CA -0.474 57.755 58.200 0.048 0.000 0.983 33 S CB 0.580 63.825 63.200 0.076 0.000 0.990 33 S HN 0.467 8.777 8.310 -0.000 0.000 0.572 34 M N 0.603 120.148 119.600 -0.093 0.000 2.556 34 M HA 0.056 4.137 4.480 -0.665 0.000 0.245 34 M C 1.869 177.975 176.300 -0.325 0.000 1.128 34 M CA 0.438 55.528 55.300 -0.350 0.000 1.069 34 M CB -2.003 30.014 32.600 -0.971 0.000 1.469 34 M HN 0.807 9.097 8.290 -0.000 0.000 0.494 35 T N 1.238 115.746 114.554 -0.077 0.000 2.597 35 T HA -0.179 3.771 4.350 -0.665 0.000 0.267 35 T C 1.969 176.700 174.700 0.052 0.000 1.053 35 T CA 1.466 63.593 62.100 0.044 0.000 1.165 35 T CB -0.007 68.929 68.868 0.115 0.000 0.863 35 T HN 0.242 8.482 8.240 -0.000 0.000 0.427 36 K N 0.672 121.071 120.400 -0.002 0.000 2.097 36 K HA 0.091 4.012 4.320 -0.665 0.000 0.205 36 K C 2.446 179.091 176.600 0.073 0.000 1.050 36 K CA 0.766 57.034 56.287 -0.031 0.000 0.938 36 K CB -0.219 32.230 32.500 -0.085 0.000 0.718 36 K HN 0.207 8.457 8.250 -0.000 0.000 0.442 37 R N 0.139 120.703 120.500 0.107 0.000 2.115 37 R HA -0.011 3.930 4.340 -0.665 0.000 0.230 37 R C 2.207 178.838 176.300 0.552 0.000 1.111 37 R CA 0.748 56.972 56.100 0.206 0.000 0.976 37 R CB -0.479 29.876 30.300 0.091 0.000 0.870 37 R HN 0.166 8.436 8.270 -0.000 0.000 0.445 38 F N 1.621 121.811 119.950 0.400 0.000 2.206 38 F HA -0.034 4.053 4.527 -0.732 0.000 0.298 38 F C 2.168 178.139 175.800 0.285 0.000 1.090 38 F CA 0.552 58.845 58.000 0.488 0.000 1.323 38 F CB -0.682 38.596 39.000 0.462 0.000 1.028 38 F HN 0.089 8.389 8.300 -0.000 0.000 0.492 39 E N -0.270 120.126 120.200 0.328 0.000 2.110 39 E HA -0.265 3.685 4.350 -0.665 0.000 0.193 39 E C 2.055 178.745 176.600 0.150 0.000 0.988 39 E CA 0.898 57.389 56.400 0.151 0.000 0.804 39 E CB -0.361 29.366 29.700 0.046 0.000 0.745 39 E HN 0.462 8.822 8.360 -0.000 0.000 0.458 40 Q N 0.516 120.424 119.800 0.180 0.000 2.368 40 Q HA -0.187 3.754 4.340 -0.665 0.000 0.210 40 Q C 1.526 177.634 176.000 0.180 0.000 0.982 40 Q CA 0.761 56.650 55.803 0.144 0.000 0.884 40 Q CB 0.198 29.009 28.738 0.122 0.000 0.933 40 Q HN 0.193 8.463 8.270 -0.000 0.000 0.460 41 Q N -0.884 119.077 119.800 0.269 0.000 2.482 41 Q HA 0.024 3.965 4.340 -0.665 0.000 0.209 41 Q C 0.670 176.775 176.000 0.176 0.000 0.961 41 Q CA 0.873 56.840 55.803 0.273 0.000 0.945 41 Q CB 0.389 29.405 28.738 0.463 0.000 1.012 41 Q HN 0.543 8.813 8.270 -0.000 0.000 0.515 42 G N 1.192 110.062 108.800 0.118 0.000 2.248 42 G HA2 -0.271 3.290 3.960 -0.665 0.000 0.263 42 G HA3 -0.271 3.290 3.960 -0.665 0.000 0.263 42 G C -0.226 174.695 174.900 0.035 0.000 1.082 42 G CA 0.329 45.469 45.100 0.067 0.000 0.863 42 G HN 0.251 8.541 8.290 -0.000 0.000 0.495 43 K N -0.676 119.728 120.400 0.006 0.000 2.508 43 K HA 0.532 4.453 4.320 -0.665 0.000 0.260 43 K C -0.190 176.352 176.600 -0.097 0.000 0.949 43 K CA -0.813 55.429 56.287 -0.075 0.000 0.834 43 K CB 1.534 33.931 32.500 -0.172 0.000 1.365 43 K HN 0.045 8.295 8.250 -0.000 0.000 0.437 44 T N 1.715 116.205 114.554 -0.106 0.000 2.799 44 T HA 0.127 4.078 4.350 -0.665 0.000 0.296 44 T C -0.226 174.400 174.700 -0.123 0.000 0.947 44 T CA -0.256 61.791 62.100 -0.088 0.000 1.141 44 T CB 0.176 69.001 68.868 -0.071 0.000 0.891 44 T HN 0.123 8.363 8.240 -0.000 0.000 0.533 45 V N 4.957 124.826 119.914 -0.075 0.000 2.407 45 V HA 0.571 4.292 4.120 -0.665 0.000 0.278 45 V C 0.361 176.441 176.094 -0.023 0.000 1.037 45 V CA -0.524 61.743 62.300 -0.054 0.000 0.900 45 V CB 1.266 33.111 31.823 0.036 0.000 0.983 45 V HN 1.082 9.272 8.190 -0.000 0.000 0.459 46 S N 3.993 119.675 115.700 -0.030 0.000 2.667 46 S HA 0.815 4.885 4.470 -0.665 0.000 0.292 46 S C -1.024 173.584 174.600 0.012 0.000 1.126 46 S CA -0.858 57.338 58.200 -0.007 0.000 0.881 46 S CB 2.066 65.250 63.200 -0.027 0.000 1.132 46 S HN 0.317 8.627 8.310 -0.000 0.000 0.492 47 V N 1.587 121.515 119.914 0.022 0.000 2.417 47 V HA 0.501 4.222 4.120 -0.665 0.000 0.291 47 V C -0.251 175.852 176.094 0.015 0.000 1.024 47 V CA -0.387 61.930 62.300 0.029 0.000 0.861 47 V CB 1.562 33.412 31.823 0.046 0.000 0.985 47 V HN 1.034 9.224 8.190 -0.000 0.000 0.436 48 T N 6.694 121.251 114.554 0.005 0.000 2.738 48 T HA 0.358 4.308 4.350 -0.665 0.000 0.298 48 T C -0.064 174.637 174.700 0.002 0.000 0.962 48 T CA -0.219 61.880 62.100 -0.002 0.000 0.972 48 T CB 0.575 69.432 68.868 -0.019 0.000 0.928 48 T HN 0.580 8.820 8.240 -0.000 0.000 0.474 49 M N 5.542 125.150 119.600 0.012 0.000 2.188 49 M HA 0.288 4.369 4.480 -0.665 0.000 0.354 49 M C 0.195 176.500 176.300 0.008 0.000 1.342 49 M CA -0.294 55.015 55.300 0.015 0.000 1.117 49 M CB -0.042 32.572 32.600 0.024 0.000 1.670 49 M HN 0.411 8.701 8.290 -0.000 0.000 0.466 50 I N 3.588 124.158 120.570 0.001 0.000 2.681 50 I HA 0.212 3.982 4.170 -0.665 0.000 0.247 50 I C 0.439 176.549 176.117 -0.012 0.000 1.091 50 I CA 0.977 62.279 61.300 0.003 0.000 1.442 50 I CB -0.584 37.419 38.000 0.005 0.000 1.219 50 I HN 0.846 9.056 8.210 -0.000 0.000 0.451 51 R N 1.737 122.217 120.500 -0.032 0.000 2.664 51 R HA 0.528 4.469 4.340 -0.665 0.000 0.260 51 R C -1.547 174.679 176.300 -0.123 0.000 1.062 51 R CA -0.779 55.280 56.100 -0.068 0.000 0.902 51 R CB 1.451 31.706 30.300 -0.075 0.000 1.258 51 R HN 0.150 8.420 8.270 -0.000 0.000 0.465 52 E N 1.166 121.246 120.200 -0.199 0.000 2.390 52 E HA 0.743 4.694 4.350 -0.665 0.000 0.280 52 E C -0.773 175.391 176.600 -0.727 0.000 0.992 52 E CA -0.809 55.344 56.400 -0.412 0.000 0.790 52 E CB 2.228 31.839 29.700 -0.148 0.000 1.248 52 E HN 1.090 9.450 8.360 -0.000 0.000 0.447 53 G N 0.778 108.652 108.800 -1.543 0.000 2.359 53 G HA2 0.199 3.760 3.960 -0.665 0.000 0.293 53 G HA3 0.199 3.760 3.960 -0.665 0.000 0.293 53 G C -1.577 172.526 174.900 -1.328 0.000 1.300 53 G CA -1.145 42.861 45.100 -1.823 0.000 0.888 53 G HN 0.365 8.655 8.290 -0.000 0.000 0.541 54 F N 0.537 120.209 119.950 -0.463 0.000 2.484 54 F HA 0.482 4.611 4.527 -0.664 0.000 0.360 54 F C 1.288 177.047 175.800 -0.068 0.000 1.101 54 F CA 0.500 58.456 58.000 -0.074 0.000 1.251 54 F CB 1.397 40.467 39.000 0.116 0.000 1.132 54 F HN 0.490 8.790 8.300 -0.000 0.000 0.570 55 V N -0.028 120.028 119.914 0.236 0.000 3.160 55 V HA 0.611 4.332 4.120 -0.665 0.000 0.310 55 V C -0.722 175.505 176.094 0.222 0.000 1.181 55 V CA -1.110 61.275 62.300 0.142 0.000 1.047 55 V CB 1.885 33.733 31.823 0.042 0.000 1.068 55 V HN 0.704 8.894 8.190 -0.000 0.000 0.441 56 E N -0.089 120.200 120.200 0.147 0.000 2.254 56 E HA 0.357 4.308 4.350 -0.665 0.000 0.258 56 E C 0.529 177.195 176.600 0.109 0.000 1.033 56 E CA -0.687 55.814 56.400 0.168 0.000 0.893 56 E CB 1.480 31.241 29.700 0.103 0.000 1.204 56 E HN 0.733 9.093 8.360 -0.000 0.000 0.425 57 Q N 0.832 120.700 119.800 0.114 0.000 2.217 57 Q HA -0.234 3.707 4.340 -0.665 0.000 0.209 57 Q C 1.506 177.481 176.000 -0.043 0.000 0.988 57 Q CA 1.644 57.438 55.803 -0.016 0.000 0.878 57 Q CB -0.298 28.465 28.738 0.042 0.000 0.909 57 Q HN 0.442 8.712 8.270 -0.000 0.000 0.424 58 N N 0.483 119.183 118.700 -0.001 0.000 2.519 58 N HA -0.177 4.164 4.740 -0.665 0.000 0.186 58 N C 0.604 176.102 175.510 -0.021 0.000 1.062 58 N CA 1.048 54.093 53.050 -0.009 0.000 0.910 58 N CB -0.068 38.422 38.487 0.005 0.000 0.958 58 N HN 0.374 8.754 8.380 -0.000 0.000 0.445 59 E N -0.152 120.030 120.200 -0.030 0.000 2.501 59 E HA 0.189 4.139 4.350 -0.665 0.000 0.201 59 E C 0.206 176.768 176.600 -0.063 0.000 1.016 59 E CA -0.052 56.326 56.400 -0.036 0.000 0.920 59 E CB 0.214 29.900 29.700 -0.024 0.000 1.023 59 E HN 0.633 8.993 8.360 -0.000 0.000 0.474 60 I N -2.850 117.658 120.570 -0.104 0.000 2.900 60 I HA 0.291 4.062 4.170 -0.665 0.000 0.331 60 I C -2.135 173.915 176.117 -0.112 0.000 1.427 60 I CA -1.734 59.489 61.300 -0.129 0.000 0.836 60 I CB 0.902 38.758 38.000 -0.240 0.000 2.115 60 I HN -0.230 7.980 8.210 -0.000 0.000 0.578 61 P HA -0.179 4.241 4.420 -0.000 0.000 0.216 61 P C 0.846 178.131 177.300 -0.026 0.000 1.150 61 P CA 1.738 64.814 63.100 -0.040 0.000 0.837 61 P CB 0.435 32.123 31.700 -0.020 0.000 0.786 62 E N 0.541 120.734 120.200 -0.011 0.000 2.107 62 E HA -0.138 3.813 4.350 -0.665 0.000 0.191 62 E C 1.959 178.561 176.600 0.003 0.000 0.982 62 E CA 1.128 57.538 56.400 0.016 0.000 0.809 62 E CB -0.755 28.977 29.700 0.053 0.000 0.756 62 E HN 0.370 8.730 8.360 -0.000 0.000 0.459 63 E N 0.261 120.447 120.200 -0.024 0.000 2.230 63 E HA -0.003 3.948 4.350 -0.665 0.000 0.192 63 E C 1.661 178.233 176.600 -0.047 0.000 0.987 63 E CA 0.008 56.393 56.400 -0.024 0.000 0.841 63 E CB -0.084 29.595 29.700 -0.034 0.000 0.783 63 E HN 0.057 8.417 8.360 -0.000 0.000 0.481 64 L N 1.557 122.718 121.223 -0.104 0.000 1.997 64 L HA -0.151 3.790 4.340 -0.665 0.000 0.216 64 L C -0.988 175.870 176.870 -0.020 0.000 1.074 64 L CA 2.118 56.891 54.840 -0.112 0.000 0.763 64 L CB -1.091 40.899 42.059 -0.115 0.000 0.890 64 L HN 0.095 8.325 8.230 -0.000 0.000 0.434 65 P HA -0.106 4.314 4.420 -0.000 0.000 0.228 65 P C 1.358 178.675 177.300 0.027 0.000 1.151 65 P CA 1.297 64.402 63.100 0.009 0.000 0.770 65 P CB -0.032 31.667 31.700 -0.002 0.000 0.786 66 L N -2.877 118.374 121.223 0.047 0.000 2.693 66 L HA 0.258 4.199 4.340 -0.665 0.000 0.235 66 L C 0.782 177.724 176.870 0.119 0.000 1.127 66 L CA 0.010 54.910 54.840 0.099 0.000 0.914 66 L CB 0.002 42.156 42.059 0.158 0.000 1.193 66 L HN -0.070 8.160 8.230 -0.000 0.000 0.502 67 L N -1.049 120.238 121.223 0.107 0.000 2.303 67 L HA 0.567 4.507 4.340 -0.665 0.000 0.256 67 L C -2.454 174.509 176.870 0.155 0.000 1.034 67 L CA -1.973 52.955 54.840 0.148 0.000 0.832 67 L CB 2.075 44.266 42.059 0.220 0.000 1.403 67 L HN -0.269 7.961 8.230 -0.000 0.000 0.419 68 P HA 0.117 4.537 4.420 -0.000 0.000 0.272 68 P C -1.434 175.984 177.300 0.196 0.000 1.230 68 P CA -0.493 62.682 63.100 0.125 0.000 0.788 68 P CB 0.385 32.130 31.700 0.075 0.000 0.949 69 K N 2.697 123.185 120.400 0.147 0.000 2.284 69 K HA 0.327 4.247 4.320 -0.665 0.000 0.287 69 K C 0.203 176.883 176.600 0.134 0.000 1.081 69 K CA 0.112 56.511 56.287 0.186 0.000 0.910 69 K CB 0.697 33.264 32.500 0.112 0.000 1.088 69 K HN 0.515 8.765 8.250 -0.000 0.000 0.478 70 E N 0.047 120.348 120.200 0.169 0.000 2.431 70 E HA 0.188 4.139 4.350 -0.665 0.000 0.268 70 E C 0.332 176.951 176.600 0.031 0.000 0.953 70 E CA -0.550 55.830 56.400 -0.033 0.000 0.810 70 E CB 1.393 30.916 29.700 -0.296 0.000 1.369 70 E HN 0.444 8.804 8.360 -0.000 0.000 0.440 71 S N 0.079 115.756 115.700 -0.039 0.000 2.496 71 S HA 0.067 4.138 4.470 -0.665 0.000 0.224 71 S C 0.739 175.365 174.600 0.043 0.000 0.996 71 S CA 0.223 58.435 58.200 0.020 0.000 0.927 71 S CB 0.284 63.473 63.200 -0.019 0.000 0.774 71 S HN 0.444 8.754 8.310 -0.000 0.000 0.524 72 R N -0.804 119.659 120.500 -0.062 0.000 2.594 72 R HA 0.530 4.471 4.340 -0.665 0.000 0.265 72 R C -2.324 173.968 176.300 -0.013 0.000 1.070 72 R CA -0.642 55.497 56.100 0.065 0.000 0.909 72 R CB 1.068 31.310 30.300 -0.096 0.000 1.243 72 R HN 0.220 8.490 8.270 -0.000 0.000 0.455 73 Y N 1.305 121.802 120.300 0.328 0.000 2.553 73 Y HA 0.411 4.562 4.550 -0.666 0.000 0.347 73 Y C -0.822 175.314 175.900 0.393 0.000 1.019 73 Y CA -0.844 57.457 58.100 0.335 0.000 1.032 73 Y CB 1.687 40.250 38.460 0.171 0.000 1.284 73 Y HN 0.465 8.745 8.280 -0.000 0.000 0.466 74 W N 5.108 126.520 121.300 0.186 0.000 2.338 74 W HA 0.539 4.798 4.660 -0.668 0.000 0.307 74 W C -1.741 174.770 176.519 -0.014 0.000 1.167 74 W CA -0.827 56.425 57.345 -0.154 0.000 1.208 74 W CB 1.419 30.684 29.460 -0.324 0.000 1.228 74 W HN 0.504 8.684 8.180 -0.000 0.000 0.499 75 L N 7.687 128.705 121.223 -0.341 0.000 2.305 75 L HA 0.497 4.438 4.340 -0.665 0.000 0.284 75 L C -0.738 175.925 176.870 -0.345 0.000 1.013 75 L CA -0.577 54.140 54.840 -0.205 0.000 0.819 75 L CB 1.374 43.339 42.059 -0.156 0.000 1.227 75 L HN 0.526 8.756 8.230 -0.000 0.000 0.417 76 R N 4.053 124.485 120.500 -0.114 0.000 2.480 76 R HA 0.559 4.499 4.340 -0.665 0.000 0.306 76 R C -1.192 175.099 176.300 -0.015 0.000 0.958 76 R CA -0.419 55.650 56.100 -0.052 0.000 0.861 76 R CB 1.246 31.634 30.300 0.147 0.000 1.171 76 R HN 0.765 9.035 8.270 -0.000 0.000 0.445 77 E N 5.210 125.392 120.200 -0.030 0.000 2.191 77 E HA 0.361 4.312 4.350 -0.665 0.000 0.263 77 E C -0.911 175.686 176.600 -0.005 0.000 0.881 77 E CA -0.735 55.657 56.400 -0.013 0.000 0.757 77 E CB 1.744 31.431 29.700 -0.021 0.000 1.147 77 E HN 0.555 8.915 8.360 -0.000 0.000 0.414 78 I N -0.700 119.870 120.570 -0.001 0.000 3.191 78 I HA 0.525 4.295 4.170 -0.665 0.000 0.313 78 I C -1.510 174.590 176.117 -0.027 0.000 1.193 78 I CA -1.071 60.226 61.300 -0.004 0.000 0.968 78 I CB 1.468 39.481 38.000 0.023 0.000 1.262 78 I HN 0.314 8.524 8.210 -0.000 0.000 0.456 79 L N 3.035 124.232 121.223 -0.044 0.000 2.313 79 L HA 0.570 4.511 4.340 -0.665 0.000 0.283 79 L C -1.040 175.832 176.870 0.004 0.000 1.013 79 L CA -0.807 53.994 54.840 -0.066 0.000 0.816 79 L CB 1.844 43.801 42.059 -0.170 0.000 1.236 79 L HN 0.539 8.769 8.230 -0.000 0.000 0.419 80 L N 3.599 124.862 121.223 0.067 0.000 2.264 80 L HA 0.477 4.418 4.340 -0.665 0.000 0.289 80 L C -0.585 176.343 176.870 0.096 0.000 1.044 80 L CA 0.226 55.138 54.840 0.121 0.000 0.807 80 L CB 0.986 43.185 42.059 0.233 0.000 1.192 80 L HN 0.634 8.864 8.230 -0.000 0.000 0.425 81 C N 3.723 123.016 119.300 -0.013 0.000 2.454 81 C HA 0.893 4.954 4.460 -0.665 0.000 0.336 81 C C 0.270 175.039 174.990 -0.369 0.000 1.189 81 C CA -0.885 58.031 59.018 -0.171 0.000 1.877 81 C CB 1.098 28.761 27.740 -0.129 0.000 2.348 81 C HN 0.932 9.162 8.230 -0.000 0.000 0.508 82 A N 1.776 124.136 122.820 -0.767 0.000 2.285 82 A HA 0.617 4.537 4.320 -0.665 0.000 0.310 82 A C -0.353 176.891 177.584 -0.565 0.000 1.266 82 A CA -0.135 51.308 52.037 -0.991 0.000 0.832 82 A CB 0.043 17.553 19.000 -2.484 0.000 1.163 82 A HN 0.986 9.136 8.150 -0.000 0.000 0.499 83 D N 2.071 122.273 120.400 -0.330 0.000 2.697 83 D HA -0.197 4.043 4.640 -0.665 0.000 0.235 83 D C 1.301 177.506 176.300 -0.158 0.000 1.167 83 D CA 2.675 56.563 54.000 -0.188 0.000 0.656 83 D CB -1.190 39.525 40.800 -0.142 0.000 1.025 83 D HN 1.861 10.231 8.370 -0.000 0.000 0.419 84 G N 0.105 108.812 108.800 -0.155 0.000 2.220 84 G HA2 -0.386 3.175 3.960 -0.665 0.000 0.269 84 G HA3 -0.386 3.175 3.960 -0.665 0.000 0.269 84 G C 0.195 175.038 174.900 -0.094 0.000 0.977 84 G CA 0.731 45.770 45.100 -0.102 0.000 0.634 84 G HN 0.695 8.985 8.290 -0.000 0.000 0.539 85 E N 1.653 121.766 120.200 -0.145 0.000 2.167 85 E HA 0.504 4.455 4.350 -0.665 0.000 0.284 85 E C -2.528 174.039 176.600 -0.055 0.000 1.016 85 E CA -2.321 54.041 56.400 -0.062 0.000 0.817 85 E CB 1.084 30.780 29.700 -0.005 0.000 1.080 85 E HN 0.152 8.512 8.360 -0.000 0.000 0.397 86 P HA -0.045 4.375 4.420 -0.000 0.000 0.267 86 P C -0.756 176.719 177.300 0.292 0.000 1.209 86 P CA -0.044 63.106 63.100 0.083 0.000 0.763 86 P CB 0.298 32.020 31.700 0.036 0.000 0.816 87 W N 3.736 125.014 121.300 -0.037 0.000 2.871 87 W HA 0.387 4.645 4.660 -0.670 0.000 0.267 87 W C 0.148 176.715 176.519 0.079 0.000 1.180 87 W CA 0.392 57.691 57.345 -0.077 0.000 1.463 87 W CB -0.045 29.195 29.460 -0.367 0.000 0.966 87 W HN 0.172 8.352 8.180 -0.000 0.000 0.605 88 L N -0.123 121.308 121.223 0.347 0.000 2.506 88 L HA 0.776 4.717 4.340 -0.665 0.000 0.257 88 L C -1.165 175.748 176.870 0.072 0.000 0.964 88 L CA -0.840 54.127 54.840 0.212 0.000 0.836 88 L CB 1.605 43.857 42.059 0.321 0.000 1.384 88 L HN -0.230 8.000 8.230 -0.000 0.000 0.410 89 A N 2.372 125.183 122.820 -0.016 0.000 2.304 89 A HA 0.878 4.799 4.320 -0.665 0.000 0.323 89 A C -0.259 177.295 177.584 -0.049 0.000 1.195 89 A CA 0.074 52.087 52.037 -0.039 0.000 0.826 89 A CB 1.269 20.249 19.000 -0.033 0.000 1.184 89 A HN 0.938 9.088 8.150 -0.000 0.000 0.496 90 G N 0.999 109.784 108.800 -0.025 0.000 2.687 90 G HA2 0.581 4.141 3.960 -0.665 0.000 0.301 90 G HA3 0.581 4.141 3.960 -0.665 0.000 0.301 90 G C -0.943 173.958 174.900 0.001 0.000 1.416 90 G CA -0.616 44.473 45.100 -0.019 0.000 1.005 90 G HN 0.810 9.100 8.290 -0.000 0.000 0.509 91 R N 1.303 121.808 120.500 0.008 0.000 2.476 91 R HA 0.618 4.559 4.340 -0.665 0.000 0.305 91 R C -1.095 175.220 176.300 0.026 0.000 0.965 91 R CA -0.413 55.697 56.100 0.016 0.000 0.867 91 R CB 1.660 31.972 30.300 0.020 0.000 1.176 91 R HN 0.470 8.740 8.270 -0.000 0.000 0.447 92 T N 3.333 117.910 114.554 0.039 0.000 2.807 92 T HA 0.407 4.357 4.350 -0.665 0.000 0.279 92 T C -0.946 173.800 174.700 0.077 0.000 0.993 92 T CA -0.509 61.627 62.100 0.058 0.000 0.970 92 T CB 1.772 70.692 68.868 0.086 0.000 0.950 92 T HN 0.233 8.473 8.240 -0.000 0.000 0.441 93 V N 3.764 123.728 119.914 0.083 0.000 2.444 93 V HA 0.499 4.219 4.120 -0.665 0.000 0.294 93 V C -0.463 175.744 176.094 0.188 0.000 1.022 93 V CA -0.776 61.601 62.300 0.127 0.000 0.850 93 V CB 1.741 33.608 31.823 0.073 0.000 0.992 93 V HN 0.737 8.927 8.190 -0.000 0.000 0.426 94 V N 7.133 127.206 119.914 0.264 0.000 2.378 94 V HA 0.429 4.150 4.120 -0.665 0.000 0.288 94 V C -2.282 173.971 176.094 0.266 0.000 1.016 94 V CA -2.085 60.351 62.300 0.226 0.000 0.840 94 V CB 1.935 33.858 31.823 0.166 0.000 0.994 94 V HN 0.678 8.868 8.190 -0.000 0.000 0.431 95 P HA 0.112 4.532 4.420 -0.000 0.000 0.271 95 P C 1.139 178.400 177.300 -0.066 0.000 1.216 95 P CA 0.127 63.155 63.100 -0.121 0.000 0.771 95 P CB 1.375 33.037 31.700 -0.062 0.000 0.864 96 V N 2.608 122.452 119.914 -0.117 0.000 2.439 96 V HA -0.287 3.434 4.120 -0.665 0.000 0.253 96 V C 2.563 178.650 176.094 -0.011 0.000 1.074 96 V CA 2.785 65.105 62.300 0.034 0.000 1.076 96 V CB -1.735 30.054 31.823 -0.056 0.000 0.664 96 V HN 0.709 8.899 8.190 -0.000 0.000 0.461 97 S N -0.943 114.721 115.700 -0.061 0.000 2.447 97 S HA -0.196 3.874 4.470 -0.665 0.000 0.233 97 S C 1.818 176.404 174.600 -0.023 0.000 1.006 97 S CA 1.738 59.913 58.200 -0.041 0.000 0.957 97 S CB -0.584 62.588 63.200 -0.047 0.000 0.773 97 S HN 0.567 8.877 8.310 -0.000 0.000 0.507 98 T N 2.099 116.643 114.554 -0.017 0.000 2.985 98 T HA 0.268 4.219 4.350 -0.665 0.000 0.266 98 T C 0.638 175.326 174.700 -0.020 0.000 1.076 98 T CA 0.360 62.448 62.100 -0.020 0.000 1.135 98 T CB -0.384 68.474 68.868 -0.017 0.000 0.890 98 T HN 0.365 8.605 8.240 -0.000 0.000 0.480 99 L N 3.490 124.714 121.223 0.003 0.000 2.382 99 L HA 0.254 4.194 4.340 -0.665 0.000 0.259 99 L C 0.065 176.933 176.870 -0.004 0.000 1.291 99 L CA -0.431 54.408 54.840 -0.002 0.000 1.176 99 L CB -0.867 41.224 42.059 0.052 0.000 1.373 99 L HN 0.211 8.441 8.230 -0.000 0.000 0.426 100 S N -0.144 115.548 115.700 -0.013 0.000 2.552 100 S HA 0.803 4.874 4.470 -0.665 0.000 0.272 100 S C 0.003 174.600 174.600 -0.007 0.000 1.150 100 S CA -0.331 57.863 58.200 -0.010 0.000 0.849 100 S CB 1.821 65.014 63.200 -0.012 0.000 1.113 100 S HN 0.743 9.053 8.310 -0.000 0.000 0.458 101 G N 2.319 111.116 108.800 -0.005 0.000 2.575 101 G HA2 -0.191 3.369 3.960 -0.665 0.000 0.267 101 G HA3 -0.191 3.369 3.960 -0.665 0.000 0.267 101 G C -1.521 173.388 174.900 0.015 0.000 1.264 101 G CA 0.173 45.274 45.100 0.002 0.000 0.935 101 G HN 0.800 9.090 8.290 -0.000 0.000 0.568 102 P HA -0.026 4.394 4.420 -0.000 0.000 0.221 102 P C 1.139 178.538 177.300 0.165 0.000 1.145 102 P CA 1.867 65.015 63.100 0.079 0.000 0.795 102 P CB -0.104 31.656 31.700 0.100 0.000 0.775 103 E N -0.638 119.621 120.200 0.099 0.000 2.511 103 E HA 0.018 3.969 4.350 -0.665 0.000 0.196 103 E C 1.834 178.455 176.600 0.036 0.000 1.066 103 E CA -0.004 56.439 56.400 0.071 0.000 0.871 103 E CB -1.013 28.648 29.700 -0.065 0.000 0.863 103 E HN 0.228 8.588 8.360 -0.000 0.000 0.520 104 L N 0.072 121.303 121.223 0.013 0.000 2.265 104 L HA -0.144 3.796 4.340 -0.665 0.000 0.215 104 L C 1.915 178.737 176.870 -0.079 0.000 1.117 104 L CA 0.907 55.720 54.840 -0.046 0.000 0.782 104 L CB -0.175 41.860 42.059 -0.041 0.000 0.914 104 L HN 0.215 8.445 8.230 -0.000 0.000 0.441 105 A N -0.068 122.755 122.820 0.004 0.000 2.076 105 A HA -0.191 3.730 4.320 -0.665 0.000 0.220 105 A C 2.072 179.637 177.584 -0.031 0.000 1.160 105 A CA 1.252 53.270 52.037 -0.031 0.000 0.653 105 A CB -0.577 18.374 19.000 -0.082 0.000 0.801 105 A HN 0.530 8.680 8.150 -0.000 0.000 0.455 106 L N -0.509 120.714 121.223 0.001 0.000 2.275 106 L HA -0.205 3.735 4.340 -0.665 0.000 0.215 106 L C 2.625 179.268 176.870 -0.377 0.000 1.119 106 L CA 1.499 56.296 54.840 -0.072 0.000 0.790 106 L CB -0.357 41.659 42.059 -0.072 0.000 0.919 106 L HN 0.747 8.977 8.230 -0.000 0.000 0.443 107 Q N -0.454 118.937 119.800 -0.681 0.000 2.319 107 Q HA 0.009 3.950 4.340 -0.665 0.000 0.202 107 Q C 0.967 176.451 176.000 -0.860 0.000 0.896 107 Q CA 0.208 55.084 55.803 -1.545 0.000 0.942 107 Q CB 0.215 27.820 28.738 -1.887 0.000 1.083 107 Q HN 0.339 8.609 8.270 -0.000 0.000 0.510 108 K N 0.371 120.531 120.400 -0.400 0.000 2.438 108 K HA 0.263 4.183 4.320 -0.665 0.000 0.205 108 K C 1.072 177.612 176.600 -0.099 0.000 1.033 108 K CA -0.156 56.009 56.287 -0.203 0.000 1.089 108 K CB 0.566 32.972 32.500 -0.158 0.000 0.857 108 K HN 0.110 8.360 8.250 -0.000 0.000 0.522 109 L N 0.576 121.757 121.223 -0.071 0.000 2.017 109 L HA -0.133 3.807 4.340 -0.665 0.000 0.208 109 L C 1.608 178.492 176.870 0.023 0.000 1.073 109 L CA 1.508 56.340 54.840 -0.014 0.000 0.745 109 L CB -1.010 41.066 42.059 0.028 0.000 0.894 109 L HN 0.479 8.709 8.230 -0.000 0.000 0.432 110 G N 0.286 109.124 108.800 0.064 0.000 2.583 110 G HA2 -0.403 3.158 3.960 -0.665 0.000 0.292 110 G HA3 -0.403 3.158 3.960 -0.665 0.000 0.292 110 G C 0.699 175.636 174.900 0.062 0.000 1.203 110 G CA 0.598 45.740 45.100 0.070 0.000 0.987 110 G HN 0.307 8.597 8.290 -0.000 0.000 0.554 111 K N 1.079 121.507 120.400 0.046 0.000 2.504 111 K HA 0.119 4.040 4.320 -0.665 0.000 0.195 111 K C 0.830 177.459 176.600 0.049 0.000 1.036 111 K CA 0.841 57.153 56.287 0.042 0.000 0.984 111 K CB -0.125 32.393 32.500 0.031 0.000 0.788 111 K HN 0.425 8.675 8.250 -0.000 0.000 0.488 112 T N 4.215 118.798 114.554 0.048 0.000 2.834 112 T HA 0.109 4.060 4.350 -0.665 0.000 0.298 112 T C -2.381 172.372 174.700 0.089 0.000 0.966 112 T CA -1.256 60.882 62.100 0.063 0.000 1.141 112 T CB 0.933 69.817 68.868 0.027 0.000 0.905 112 T HN 0.037 8.277 8.240 -0.000 0.000 0.535 113 P HA 0.252 4.672 4.420 -0.000 0.000 0.286 113 P C -0.180 177.238 177.300 0.197 0.000 1.269 113 P CA -0.861 62.332 63.100 0.154 0.000 0.787 113 P CB 0.582 32.377 31.700 0.159 0.000 0.920 114 L N 3.178 124.489 121.223 0.147 0.000 2.483 114 L HA 0.525 4.466 4.340 -0.665 0.000 0.276 114 L C 0.349 177.349 176.870 0.215 0.000 1.213 114 L CA 1.211 56.135 54.840 0.140 0.000 0.843 114 L CB -0.349 41.782 42.059 0.119 0.000 1.107 114 L HN 0.684 8.914 8.230 -0.000 0.000 0.487 115 G N 3.733 112.638 108.800 0.175 0.000 2.616 115 G HA2 0.215 3.775 3.960 -0.665 0.000 0.294 115 G HA3 0.215 3.775 3.960 -0.665 0.000 0.294 115 G C -0.191 174.816 174.900 0.179 0.000 1.489 115 G CA -0.270 45.005 45.100 0.292 0.000 0.836 115 G HN 0.846 9.136 8.290 -0.000 0.000 0.527 116 R N 0.021 120.650 120.500 0.216 0.000 2.193 116 R HA -0.139 3.802 4.340 -0.665 0.000 0.229 116 R C 2.081 178.474 176.300 0.154 0.000 1.110 116 R CA 2.305 58.521 56.100 0.193 0.000 0.988 116 R CB -0.480 29.896 30.300 0.127 0.000 0.871 116 R HN 0.782 9.052 8.270 -0.000 0.000 0.458 117 Y N -0.938 119.404 120.300 0.069 0.000 2.465 117 Y HA -0.105 4.048 4.550 -0.661 0.000 0.289 117 Y C 1.398 177.275 175.900 -0.039 0.000 1.150 117 Y CA 0.781 58.892 58.100 0.018 0.000 1.293 117 Y CB -0.319 38.144 38.460 0.005 0.000 0.977 117 Y HN 0.013 8.293 8.280 -0.000 0.000 0.556 118 L N -0.941 119.795 121.223 -0.812 0.000 2.418 118 L HA 0.044 3.985 4.340 -0.665 0.000 0.218 118 L C -0.055 176.307 176.870 -0.848 0.000 1.125 118 L CA 0.319 54.601 54.840 -0.930 0.000 0.835 118 L CB -0.124 41.252 42.059 -1.138 0.000 0.953 118 L HN 0.163 8.393 8.230 -0.000 0.000 0.454 119 F N -0.836 119.007 119.950 -0.178 0.000 2.438 119 F HA 0.138 4.264 4.527 -0.669 0.000 0.315 119 F C 1.594 177.356 175.800 -0.063 0.000 1.258 119 F CA -0.503 57.433 58.000 -0.106 0.000 1.180 119 F CB 0.110 39.054 39.000 -0.093 0.000 1.412 119 F HN -0.119 8.181 8.300 -0.000 0.000 0.544 120 T N -4.176 110.384 114.554 0.010 0.000 3.072 120 T HA -0.073 3.877 4.350 -0.665 0.000 0.266 120 T C 1.267 175.988 174.700 0.036 0.000 1.127 120 T CA 0.787 62.904 62.100 0.027 0.000 1.107 120 T CB -0.091 68.778 68.868 0.002 0.000 0.910 120 T HN 0.209 8.449 8.240 -0.000 0.000 0.513 121 S N 1.183 116.911 115.700 0.046 0.000 2.537 121 S HA 0.472 4.543 4.470 -0.665 0.000 0.246 121 S C -0.295 174.342 174.600 0.061 0.000 1.036 121 S CA -0.652 57.573 58.200 0.041 0.000 1.041 121 S CB 0.143 63.359 63.200 0.026 0.000 0.799 121 S HN 0.411 8.721 8.310 -0.000 0.000 0.456 122 S N 1.782 117.528 115.700 0.077 0.000 2.614 122 S HA 0.344 4.415 4.470 -0.665 0.000 0.275 122 S C -0.131 174.481 174.600 0.019 0.000 1.161 122 S CA -0.920 57.310 58.200 0.050 0.000 0.969 122 S CB 1.740 64.981 63.200 0.069 0.000 1.059 122 S HN 0.455 8.765 8.310 -0.000 0.000 0.482 123 T N 1.292 115.843 114.554 -0.005 0.000 2.814 123 T HA 0.531 4.482 4.350 -0.665 0.000 0.297 123 T C -0.283 174.395 174.700 -0.036 0.000 0.956 123 T CA -0.459 61.634 62.100 -0.012 0.000 1.123 123 T CB 0.200 69.060 68.868 -0.012 0.000 0.902 123 T HN 0.377 8.617 8.240 -0.000 0.000 0.528 124 L N 5.064 126.268 121.223 -0.032 0.000 2.282 124 L HA 0.709 4.649 4.340 -0.665 0.000 0.288 124 L C 0.254 177.099 176.870 -0.042 0.000 1.033 124 L CA 0.173 54.980 54.840 -0.055 0.000 0.807 124 L CB 1.513 43.543 42.059 -0.048 0.000 1.209 124 L HN 1.119 9.349 8.230 -0.000 0.000 0.423 125 T N 2.062 116.585 114.554 -0.051 0.000 2.864 125 T HA 0.690 4.641 4.350 -0.665 0.000 0.289 125 T C -0.652 174.016 174.700 -0.053 0.000 1.082 125 T CA -0.976 61.100 62.100 -0.039 0.000 1.009 125 T CB 1.579 70.429 68.868 -0.029 0.000 1.234 125 T HN 0.713 8.953 8.240 -0.000 0.000 0.526 126 R N -0.143 120.331 120.500 -0.044 0.000 2.538 126 R HA 0.444 4.384 4.340 -0.665 0.000 0.292 126 R C -0.608 175.672 176.300 -0.034 0.000 1.008 126 R CA -0.459 55.602 56.100 -0.066 0.000 0.896 126 R CB 1.586 31.850 30.300 -0.060 0.000 1.187 126 R HN 0.664 8.934 8.270 -0.000 0.000 0.440 127 D N 2.912 123.284 120.400 -0.047 0.000 2.137 127 D HA 0.085 4.326 4.640 -0.665 0.000 0.202 127 D C -0.042 176.368 176.300 0.183 0.000 0.970 127 D CA 1.650 55.687 54.000 0.061 0.000 0.837 127 D CB 0.138 40.999 40.800 0.101 0.000 0.981 127 D HN 0.372 8.742 8.370 -0.000 0.000 0.475 128 F N -1.564 118.380 119.950 -0.010 0.000 2.741 128 F HA 0.541 4.669 4.527 -0.664 0.000 0.311 128 F C -1.761 174.036 175.800 -0.006 0.000 1.149 128 F CA -1.543 56.452 58.000 -0.009 0.000 0.930 128 F CB 1.279 40.270 39.000 -0.016 0.000 1.312 128 F HN -0.235 8.065 8.300 -0.000 0.000 0.450 129 I N 1.569 122.296 120.570 0.262 0.000 2.656 129 I HA 0.521 4.292 4.170 -0.665 0.000 0.292 129 I C -1.821 174.457 176.117 0.269 0.000 1.144 129 I CA -0.360 61.039 61.300 0.165 0.000 1.038 129 I CB 2.186 40.230 38.000 0.072 0.000 1.244 129 I HN 0.907 9.117 8.210 -0.000 0.000 0.420 130 E N 7.455 127.813 120.200 0.262 0.000 2.288 130 E HA 0.525 4.476 4.350 -0.665 0.000 0.268 130 E C -1.527 175.245 176.600 0.287 0.000 0.885 130 E CA -0.961 55.575 56.400 0.226 0.000 0.767 130 E CB 2.566 32.362 29.700 0.161 0.000 1.220 130 E HN 0.299 8.659 8.360 -0.000 0.000 0.427 131 I N 1.550 122.298 120.570 0.298 0.000 2.488 131 I HA 0.563 4.334 4.170 -0.665 0.000 0.299 131 I C 0.661 177.054 176.117 0.460 0.000 0.984 131 I CA -0.281 61.233 61.300 0.357 0.000 1.250 131 I CB 1.136 39.279 38.000 0.239 0.000 1.389 131 I HN 0.829 9.039 8.210 -0.000 0.000 0.488 132 G N 4.473 113.544 108.800 0.452 0.000 2.730 132 G HA2 0.783 4.344 3.960 -0.665 0.000 0.289 132 G HA3 0.783 4.344 3.960 -0.665 0.000 0.289 132 G C -1.276 173.714 174.900 0.151 0.000 1.341 132 G CA -0.658 44.555 45.100 0.188 0.000 0.932 132 G HN 0.504 8.794 8.290 -0.000 0.000 0.481 133 R N -0.743 119.728 120.500 -0.048 0.000 2.668 133 R HA 0.575 4.516 4.340 -0.665 0.000 0.272 133 R C -2.282 173.934 176.300 -0.140 0.000 1.019 133 R CA -0.576 55.460 56.100 -0.106 0.000 0.894 133 R CB 2.525 32.706 30.300 -0.197 0.000 1.228 133 R HN 0.644 8.914 8.270 -0.000 0.000 0.460 134 D N 1.632 121.952 120.400 -0.134 0.000 2.931 134 D HA 0.425 4.666 4.640 -0.665 0.000 0.215 134 D C -1.090 175.142 176.300 -0.112 0.000 1.297 134 D CA 0.487 54.419 54.000 -0.113 0.000 0.892 134 D CB 1.742 42.489 40.800 -0.090 0.000 1.642 134 D HN 0.825 9.195 8.370 -0.000 0.000 0.560 135 A N 2.917 125.672 122.820 -0.109 0.000 2.745 135 A HA 0.142 4.063 4.320 -0.665 0.000 0.296 135 A C 1.661 179.160 177.584 -0.141 0.000 1.500 135 A CA 1.816 53.789 52.037 -0.107 0.000 0.766 135 A CB -2.172 16.778 19.000 -0.084 0.000 1.030 135 A HN 2.017 10.167 8.150 -0.000 0.000 0.489 136 G N -2.974 105.714 108.800 -0.188 0.000 2.212 136 G HA2 -0.261 3.299 3.960 -0.665 0.000 0.266 136 G HA3 -0.261 3.299 3.960 -0.665 0.000 0.266 136 G C 0.222 174.956 174.900 -0.276 0.000 0.978 136 G CA 0.775 45.733 45.100 -0.237 0.000 0.632 136 G HN 1.451 9.741 8.290 -0.000 0.000 0.537 137 L N -0.880 120.223 121.223 -0.199 0.000 2.375 137 L HA 0.662 4.602 4.340 -0.665 0.000 0.268 137 L C 0.502 177.345 176.870 -0.044 0.000 1.058 137 L CA -1.235 53.566 54.840 -0.064 0.000 0.803 137 L CB 0.783 42.859 42.059 0.029 0.000 1.212 137 L HN 0.183 8.413 8.230 -0.000 0.000 0.451 138 W N 0.409 121.914 121.300 0.342 0.000 2.376 138 W HA 0.588 4.856 4.660 -0.653 0.000 0.322 138 W C 0.560 177.317 176.519 0.397 0.000 1.160 138 W CA -0.119 57.391 57.345 0.274 0.000 1.218 138 W CB 1.452 31.001 29.460 0.149 0.000 1.205 138 W HN 0.461 8.641 8.180 -0.000 0.000 0.559 139 G N 1.191 110.336 108.800 0.575 0.000 2.798 139 G HA2 0.893 4.454 3.960 -0.665 0.000 0.286 139 G HA3 0.893 4.454 3.960 -0.665 0.000 0.286 139 G C -1.470 173.737 174.900 0.511 0.000 1.389 139 G CA -1.244 44.125 45.100 0.448 0.000 0.894 139 G HN 0.571 8.861 8.290 -0.000 0.000 0.488 140 R N -1.251 119.514 120.500 0.442 0.000 2.712 140 R HA 0.757 4.697 4.340 -0.665 0.000 0.272 140 R C -1.537 174.978 176.300 0.357 0.000 1.032 140 R CA -1.093 55.287 56.100 0.466 0.000 0.874 140 R CB 1.688 32.235 30.300 0.411 0.000 1.256 140 R HN 0.634 8.904 8.270 -0.000 0.000 0.468 141 R N 1.119 121.760 120.500 0.234 0.000 2.651 141 R HA 0.550 4.491 4.340 -0.665 0.000 0.278 141 R C -1.650 174.620 176.300 -0.049 0.000 1.010 141 R CA -0.411 55.717 56.100 0.045 0.000 0.896 141 R CB 2.348 32.552 30.300 -0.160 0.000 1.211 141 R HN 0.985 9.255 8.270 -0.000 0.000 0.456 142 S N 2.376 117.953 115.700 -0.205 0.000 2.579 142 S HA 0.519 4.590 4.470 -0.665 0.000 0.272 142 S C -1.258 172.950 174.600 -0.652 0.000 1.141 142 S CA -1.110 56.773 58.200 -0.529 0.000 0.843 142 S CB 1.984 65.011 63.200 -0.288 0.000 1.122 142 S HN 0.694 9.004 8.310 -0.000 0.000 0.468 143 R N 1.128 121.024 120.500 -1.006 0.000 2.360 143 R HA 0.692 4.633 4.340 -0.665 0.000 0.318 143 R C -1.451 174.642 176.300 -0.345 0.000 0.950 143 R CA -0.611 55.154 56.100 -0.560 0.000 0.837 143 R CB 0.415 30.441 30.300 -0.456 0.000 1.165 143 R HN 0.764 9.034 8.270 -0.000 0.000 0.458 144 L N 3.374 124.471 121.223 -0.209 0.000 2.313 144 L HA 0.678 4.619 4.340 -0.665 0.000 0.268 144 L C 0.060 176.861 176.870 -0.115 0.000 1.010 144 L CA -1.203 53.547 54.840 -0.150 0.000 0.814 144 L CB 1.964 43.943 42.059 -0.133 0.000 1.304 144 L HN 0.527 8.757 8.230 -0.000 0.000 0.441 145 R N 1.206 121.644 120.500 -0.103 0.000 2.628 145 R HA 0.663 4.604 4.340 -0.665 0.000 0.288 145 R C -1.529 174.699 176.300 -0.121 0.000 0.980 145 R CA -0.690 55.353 56.100 -0.095 0.000 0.891 145 R CB 2.273 32.536 30.300 -0.062 0.000 1.188 145 R HN 0.438 8.708 8.270 -0.000 0.000 0.450 146 L N 1.982 123.114 121.223 -0.152 0.000 2.319 146 L HA 0.270 4.211 4.340 -0.665 0.000 0.281 146 L C -0.097 176.702 176.870 -0.118 0.000 1.005 146 L CA -0.216 54.510 54.840 -0.190 0.000 0.828 146 L CB 1.963 43.800 42.059 -0.369 0.000 1.227 146 L HN 0.819 9.049 8.230 -0.000 0.000 0.415 147 S N 2.724 118.379 115.700 -0.075 0.000 3.641 147 S HA -0.209 3.861 4.470 -0.665 0.000 0.346 147 S C 1.172 175.748 174.600 -0.041 0.000 1.074 147 S CA 0.936 59.110 58.200 -0.044 0.000 1.026 147 S CB -1.252 61.927 63.200 -0.035 0.000 0.908 147 S HN 1.297 9.607 8.310 -0.000 0.000 0.479 148 G N -0.206 108.568 108.800 -0.044 0.000 2.184 148 G HA2 -0.330 3.231 3.960 -0.665 0.000 0.264 148 G HA3 -0.330 3.231 3.960 -0.665 0.000 0.264 148 G C -0.163 174.716 174.900 -0.035 0.000 0.975 148 G CA 0.829 45.909 45.100 -0.033 0.000 0.642 148 G HN 0.679 8.969 8.290 -0.000 0.000 0.536 149 K N 1.710 122.080 120.400 -0.050 0.000 2.185 149 K HA 0.510 4.431 4.320 -0.665 0.000 0.269 149 K C -2.364 174.204 176.600 -0.053 0.000 0.987 149 K CA -1.942 54.318 56.287 -0.044 0.000 0.865 149 K CB 2.300 34.772 32.500 -0.048 0.000 1.090 149 K HN 0.106 8.356 8.250 -0.000 0.000 0.450 150 P HA 0.206 4.626 4.420 -0.000 0.000 0.277 150 P C -1.058 176.232 177.300 -0.016 0.000 1.240 150 P CA -0.475 62.610 63.100 -0.024 0.000 0.798 150 P CB 0.641 32.347 31.700 0.011 0.000 0.979 151 L N -0.548 120.657 121.223 -0.030 0.000 2.556 151 L HA 0.604 4.545 4.340 -0.665 0.000 0.257 151 L C -1.574 175.278 176.870 -0.030 0.000 0.955 151 L CA -1.166 53.669 54.840 -0.008 0.000 0.850 151 L CB 1.645 43.683 42.059 -0.035 0.000 1.398 151 L HN 0.121 8.351 8.230 -0.000 0.000 0.412 152 L N 2.980 124.206 121.223 0.006 0.000 2.317 152 L HA 0.669 4.610 4.340 -0.665 0.000 0.281 152 L C -1.177 175.681 176.870 -0.019 0.000 1.024 152 L CA -0.475 54.350 54.840 -0.025 0.000 0.810 152 L CB 1.803 43.871 42.059 0.014 0.000 1.240 152 L HN 0.783 9.013 8.230 -0.000 0.000 0.427 153 L N 3.676 124.869 121.223 -0.050 0.000 2.441 153 L HA 0.527 4.467 4.340 -0.665 0.000 0.270 153 L C -0.695 176.169 176.870 -0.010 0.000 0.973 153 L CA 0.150 54.976 54.840 -0.024 0.000 0.842 153 L CB 2.025 44.063 42.059 -0.034 0.000 1.239 153 L HN 0.570 8.800 8.230 -0.000 0.000 0.406 154 T N 3.841 118.407 114.554 0.021 0.000 2.807 154 T HA 0.672 4.623 4.350 -0.665 0.000 0.279 154 T C -0.882 173.831 174.700 0.022 0.000 0.993 154 T CA -0.487 61.651 62.100 0.065 0.000 0.970 154 T CB 1.484 70.418 68.868 0.110 0.000 0.950 154 T HN 0.604 8.844 8.240 -0.000 0.000 0.441 155 E N 1.441 121.639 120.200 -0.004 0.000 2.314 155 E HA 0.593 4.543 4.350 -0.665 0.000 0.272 155 E C -1.553 174.886 176.600 -0.267 0.000 0.884 155 E CA -0.914 55.373 56.400 -0.189 0.000 0.753 155 E CB 2.445 31.951 29.700 -0.323 0.000 1.213 155 E HN 0.280 8.640 8.360 -0.000 0.000 0.432 156 L N 2.995 124.028 121.223 -0.317 0.000 2.376 156 L HA 0.513 4.454 4.340 -0.665 0.000 0.275 156 L C -1.824 174.922 176.870 -0.207 0.000 0.987 156 L CA -0.357 54.388 54.840 -0.158 0.000 0.828 156 L CB 0.617 42.663 42.059 -0.022 0.000 1.249 156 L HN 0.406 8.636 8.230 -0.000 0.000 0.409 157 F N 5.793 125.879 119.950 0.226 0.000 2.390 157 F HA 0.431 4.567 4.527 -0.651 0.000 0.361 157 F C 0.268 176.254 175.800 0.310 0.000 1.124 157 F CA -0.565 57.591 58.000 0.260 0.000 1.149 157 F CB 0.503 39.626 39.000 0.206 0.000 1.160 157 F HN 0.254 8.554 8.300 -0.000 0.000 0.501 158 L N 5.378 126.793 121.223 0.319 0.000 2.467 158 L HA 0.111 4.052 4.340 -0.665 0.000 0.270 158 L C -1.222 175.683 176.870 0.058 0.000 1.205 158 L CA -1.605 53.326 54.840 0.152 0.000 0.828 158 L CB 0.449 42.582 42.059 0.124 0.000 1.101 158 L HN 0.354 8.584 8.230 -0.000 0.000 0.479 159 P HA -0.241 4.179 4.420 -0.000 0.000 0.216 159 P C 1.108 178.294 177.300 -0.190 0.000 1.154 159 P CA 1.739 64.598 63.100 -0.400 0.000 0.865 159 P CB 0.180 31.709 31.700 -0.284 0.000 0.789 160 A N -0.595 122.150 122.820 -0.126 0.000 2.168 160 A HA 0.005 3.925 4.320 -0.665 0.000 0.215 160 A C 1.250 178.418 177.584 -0.693 0.000 1.152 160 A CA 0.637 52.564 52.037 -0.183 0.000 0.716 160 A CB -1.291 17.753 19.000 0.075 0.000 0.794 160 A HN 0.360 8.510 8.150 -0.000 0.000 0.465 161 S N 0.041 115.282 115.700 -0.764 0.000 2.584 161 S HA 0.247 4.318 4.470 -0.665 0.000 0.270 161 S C -1.304 172.694 174.600 -1.004 0.000 1.346 161 S CA -0.524 56.871 58.200 -1.341 0.000 1.018 161 S CB 0.559 63.409 63.200 -0.583 0.000 0.899 161 S HN 0.245 8.555 8.310 -0.000 0.000 0.542 162 P HA 0.007 4.427 4.420 -0.000 0.000 0.239 162 P C 0.808 177.654 177.300 -0.757 0.000 1.184 162 P CA 0.316 62.951 63.100 -0.775 0.000 0.760 162 P CB -0.090 31.281 31.700 -0.548 0.000 0.884 163 L N -2.156 118.464 121.223 -1.005 0.000 2.395 163 L HA 0.060 4.000 4.340 -0.665 0.000 0.218 163 L C 1.277 177.697 176.870 -0.750 0.000 1.130 163 L CA 0.965 55.184 54.840 -1.035 0.000 0.826 163 L CB -0.975 40.342 42.059 -1.238 0.000 0.941 163 L HN -0.054 8.176 8.230 -0.000 0.000 0.451 164 Y N 0.000 120.144 120.300 -0.259 0.000 2.660 164 Y HA 0.000 4.163 4.550 -0.645 0.000 0.201 164 Y CA 0.000 58.024 58.100 -0.127 0.000 1.940 164 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 164 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758