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 1wug_1_A DATA FIRST_RESID 715 DATA SEQUENCE GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI DATA SEQUENCE RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN DATA SEQUENCE ILEKFFFSKI KEAGLIDK 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 715 G HA2 0.000 nan 3.960 nan 0.000 0.244 715 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 715 G C 0.000 174.915 174.900 0.025 0.000 0.946 715 G CA 0.000 45.108 45.100 0.014 0.000 0.502 716 S N 0.749 116.473 115.700 0.039 0.000 2.707 716 S HA 0.239 4.736 4.470 0.046 0.000 0.312 716 S C -0.268 174.418 174.600 0.143 0.000 1.116 716 S CA -0.118 58.120 58.200 0.062 0.000 1.078 716 S CB 0.674 63.902 63.200 0.046 0.000 0.997 716 S HN -0.103 8.228 8.310 0.034 0.000 0.477 717 H N 5.517 124.581 119.070 -0.010 0.000 4.269 717 H HA -0.338 4.211 4.556 -0.011 0.000 0.250 717 H C -0.964 174.356 175.328 -0.013 0.000 0.566 717 H CA 0.106 56.148 56.048 -0.011 0.000 0.696 717 H CB 0.296 30.052 29.762 -0.009 0.000 1.069 717 H HN 0.326 8.681 8.280 0.124 0.000 0.302 718 M N -3.336 116.228 119.600 -0.060 0.000 2.393 718 M HA -0.368 4.027 4.480 -0.142 0.000 0.201 718 M C -0.882 175.397 176.300 -0.034 0.000 0.403 718 M CA 0.606 55.835 55.300 -0.119 0.000 0.471 718 M CB -0.894 31.602 32.600 -0.173 0.000 1.669 718 M HN 0.367 8.620 8.290 -0.061 0.000 0.864 719 S N -2.085 113.619 115.700 0.007 0.000 2.377 719 S HA -0.134 4.335 4.470 -0.002 0.000 0.223 719 S C 0.126 174.714 174.600 -0.019 0.000 1.030 719 S CA 1.661 59.861 58.200 0.001 0.000 0.970 719 S CB 0.492 63.702 63.200 0.016 0.000 0.830 719 S HN -0.053 8.268 8.310 0.041 0.014 0.473 720 K N 2.865 123.252 120.400 -0.022 0.000 2.046 720 K HA -0.268 4.025 4.320 -0.044 0.000 0.248 720 K C -0.936 175.635 176.600 -0.049 0.000 1.123 720 K CA 1.033 57.296 56.287 -0.040 0.000 1.145 720 K CB -0.962 31.515 32.500 -0.038 0.000 1.028 720 K HN -0.285 7.959 8.250 -0.009 0.000 0.354 721 E N 2.743 122.914 120.200 -0.049 0.000 2.748 721 E HA 0.168 4.552 4.350 -0.056 -0.068 0.320 721 E C -2.227 174.345 176.600 -0.045 0.000 0.996 721 E CA -1.963 54.407 56.400 -0.050 0.000 0.835 721 E CB 1.615 31.288 29.700 -0.045 0.000 1.265 721 E HN -0.293 8.033 8.360 -0.046 0.006 0.420 722 P HA -0.082 4.311 4.420 -0.044 0.000 0.217 722 P C 0.304 177.586 177.300 -0.029 0.000 1.154 722 P CA 0.629 63.704 63.100 -0.043 0.000 0.841 722 P CB 0.928 32.598 31.700 -0.049 0.000 0.788 723 R N -3.259 117.225 120.500 -0.027 0.000 3.176 723 R HA -0.457 3.870 4.340 -0.022 0.000 0.242 723 R C -0.380 175.912 176.300 -0.015 0.000 0.813 723 R CA 1.841 57.928 56.100 -0.021 0.000 1.271 723 R CB -2.439 27.848 30.300 -0.022 0.000 0.686 723 R HN 0.077 8.329 8.270 -0.031 0.000 0.571 724 D N 1.700 122.093 120.400 -0.013 0.000 2.520 724 D HA 0.055 4.690 4.640 -0.009 0.000 0.243 724 D C -0.334 175.967 176.300 0.001 0.000 1.160 724 D CA 0.119 54.114 54.000 -0.007 0.000 0.877 724 D CB 0.407 41.203 40.800 -0.006 0.000 1.150 724 D HN -0.349 8.006 8.370 -0.015 0.006 0.494 725 P HA -0.171 4.264 4.420 0.026 0.000 0.230 725 P C 0.069 177.392 177.300 0.038 0.000 1.158 725 P CA 1.705 64.816 63.100 0.019 0.000 0.769 725 P CB 0.445 32.148 31.700 0.005 0.000 0.807 726 D N -2.623 117.789 120.400 0.019 0.000 2.240 726 D HA -0.139 4.505 4.640 0.007 0.000 0.206 726 D C 1.533 177.877 176.300 0.073 0.000 0.963 726 D CA 2.647 56.661 54.000 0.023 0.000 0.863 726 D CB -0.265 40.526 40.800 -0.014 0.000 0.973 726 D HN 0.147 8.451 8.370 0.006 0.070 0.501 727 Q N -0.672 119.153 119.800 0.041 0.000 2.083 727 Q HA -0.230 4.133 4.340 0.039 0.000 0.198 727 Q C 2.332 178.348 176.000 0.026 0.000 0.969 727 Q CA 2.582 58.404 55.803 0.032 0.000 0.838 727 Q CB -0.079 28.662 28.738 0.004 0.000 0.900 727 Q HN -0.686 7.508 8.270 0.022 0.090 0.436 728 L N -0.064 121.170 121.223 0.018 0.000 2.131 728 L HA -0.301 3.994 4.340 -0.075 0.000 0.210 728 L C 1.012 177.871 176.870 -0.019 0.000 1.092 728 L CA 2.376 57.200 54.840 -0.027 0.000 0.759 728 L CB -0.469 41.582 42.059 -0.014 0.000 0.903 728 L HN -0.183 8.061 8.230 0.023 0.000 0.435 729 Y N -1.024 119.243 120.300 -0.056 0.000 2.114 729 Y HA -0.432 4.104 4.550 -0.023 0.000 0.282 729 Y C 1.647 177.513 175.900 -0.057 0.000 1.165 729 Y CA 3.358 61.436 58.100 -0.037 0.000 1.148 729 Y CB -0.324 38.130 38.460 -0.012 0.000 0.972 729 Y HN -0.433 7.953 8.280 0.202 0.016 0.504 730 S N -2.371 113.316 115.700 -0.022 0.000 2.404 730 S HA -0.219 4.108 4.470 -0.237 0.000 0.223 730 S C 2.128 176.639 174.600 -0.148 0.000 1.040 730 S CA 3.451 61.586 58.200 -0.109 0.000 0.957 730 S CB -0.025 63.202 63.200 0.044 0.000 0.826 730 S HN -0.591 7.808 8.310 0.150 0.001 0.491 731 T N 6.211 120.692 114.554 -0.121 0.000 2.737 731 T HA -0.407 3.873 4.350 -0.115 0.000 0.269 731 T C 2.266 176.805 174.700 -0.268 0.000 1.040 731 T CA 4.891 66.899 62.100 -0.153 0.000 1.142 731 T CB -0.282 68.507 68.868 -0.131 0.000 0.861 731 T HN 0.063 8.261 8.240 -0.071 0.000 0.456 732 L N -0.501 120.481 121.223 -0.403 0.000 2.072 732 L HA -0.284 3.499 4.340 -0.928 0.000 0.205 732 L C 1.146 177.702 176.870 -0.523 0.000 1.079 732 L CA 2.736 57.105 54.840 -0.784 0.000 0.752 732 L CB -0.569 40.890 42.059 -1.000 0.000 0.906 732 L HN 0.453 8.364 8.230 -0.331 0.120 0.436 733 K N -0.033 120.145 120.400 -0.371 0.000 2.001 733 K HA -0.484 3.734 4.320 -0.169 0.000 0.214 733 K C 2.428 178.966 176.600 -0.104 0.000 1.050 733 K CA 3.850 60.003 56.287 -0.223 0.000 0.934 733 K CB -0.273 32.057 32.500 -0.283 0.000 0.718 733 K HN -0.540 7.400 8.250 -0.408 0.064 0.443 734 S N -0.745 114.898 115.700 -0.095 0.000 2.365 734 S HA -0.336 4.140 4.470 0.009 0.000 0.225 734 S C 2.056 176.672 174.600 0.026 0.000 1.039 734 S CA 4.139 62.328 58.200 -0.019 0.000 1.033 734 S CB -0.181 63.002 63.200 -0.028 0.000 0.887 734 S HN 0.176 8.301 8.310 -0.131 0.106 0.447 735 I N 1.512 122.072 120.570 -0.016 0.000 2.076 735 I HA -0.508 3.702 4.170 0.067 0.000 0.237 735 I C 1.311 177.529 176.117 0.168 0.000 1.059 735 I CA 4.107 65.448 61.300 0.068 0.000 1.317 735 I CB -0.226 37.801 38.000 0.045 0.000 1.037 735 I HN -0.881 7.269 8.210 -0.101 0.000 0.398 736 L N -1.169 120.161 121.223 0.179 0.000 2.081 736 L HA -0.460 4.008 4.340 0.213 0.000 0.212 736 L C 2.489 179.454 176.870 0.158 0.000 1.080 736 L CA 3.462 58.429 54.840 0.212 0.000 0.754 736 L CB -1.377 40.841 42.059 0.264 0.000 0.893 736 L HN -0.196 8.097 8.230 0.104 0.000 0.433 737 Q N -1.531 118.343 119.800 0.123 0.000 2.079 737 Q HA -0.363 4.041 4.340 0.107 0.000 0.200 737 Q C 2.637 178.736 176.000 0.164 0.000 0.974 737 Q CA 3.782 59.655 55.803 0.117 0.000 0.840 737 Q CB -0.102 28.683 28.738 0.079 0.000 0.898 737 Q HN 0.261 8.488 8.270 0.092 0.098 0.430 738 Q N 0.019 119.947 119.800 0.213 0.000 2.046 738 Q HA -0.268 4.209 4.340 0.229 0.000 0.200 738 Q C 2.588 178.822 176.000 0.390 0.000 0.975 738 Q CA 3.452 59.439 55.803 0.308 0.000 0.836 738 Q CB 0.307 29.314 28.738 0.448 0.000 0.896 738 Q HN 0.103 8.306 8.270 0.192 0.182 0.428 739 V N -0.285 119.891 119.914 0.437 0.000 2.282 739 V HA -0.507 3.935 4.120 0.537 0.000 0.249 739 V C 1.121 177.410 176.094 0.325 0.000 1.057 739 V CA 4.642 67.196 62.300 0.424 0.000 1.032 739 V CB -0.137 31.872 31.823 0.310 0.000 0.645 739 V HN 0.397 8.814 8.190 0.377 0.000 0.447 740 K N -3.279 117.262 120.400 0.235 0.000 2.009 740 K HA -0.349 4.076 4.320 0.175 0.000 0.210 740 K C 1.241 177.948 176.600 0.178 0.000 1.049 740 K CA 2.505 58.901 56.287 0.182 0.000 0.929 740 K CB 0.084 32.668 32.500 0.140 0.000 0.714 740 K HN -0.578 7.802 8.250 0.218 0.000 0.440 741 S N -3.266 112.537 115.700 0.172 0.000 2.447 741 S HA -0.216 4.318 4.470 0.107 0.000 0.233 741 S C 0.705 175.387 174.600 0.137 0.000 1.006 741 S CA 1.852 60.131 58.200 0.132 0.000 0.957 741 S CB 0.421 63.689 63.200 0.113 0.000 0.773 741 S HN -0.643 7.775 8.310 0.179 0.000 0.507 742 H N 0.708 119.810 119.070 0.055 0.000 2.889 742 H HA -0.151 4.339 4.556 -0.112 0.000 0.383 742 H C 1.020 176.374 175.328 0.043 0.000 1.433 742 H CA 1.716 57.755 56.048 -0.014 0.000 1.461 742 H CB 1.270 31.051 29.762 0.032 0.000 1.475 742 H HN 0.003 8.234 8.280 0.316 0.238 0.611 743 Q N -0.665 118.832 119.800 -0.504 0.000 2.398 743 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 743 Q C -0.372 175.651 176.000 0.039 0.000 0.932 743 Q CA 1.846 57.554 55.803 -0.158 0.000 0.916 743 Q CB 0.436 29.019 28.738 -0.259 0.000 1.024 743 Q HN 0.470 7.888 8.270 -1.421 0.000 0.504 744 S N -0.927 114.770 115.700 -0.006 0.000 2.526 744 S HA 0.110 4.460 4.470 -0.199 0.000 0.247 744 S C -1.128 173.359 174.600 -0.189 0.000 1.076 744 S CA -0.196 57.963 58.200 -0.068 0.000 1.105 744 S CB -0.282 62.989 63.200 0.119 0.000 0.793 744 S HN -0.711 7.547 8.310 -0.030 0.034 0.458 745 A N -0.949 121.772 122.820 -0.165 0.000 2.419 745 A HA 0.374 4.746 4.320 0.087 0.000 0.233 745 A C 1.273 178.690 177.584 -0.278 0.000 1.217 745 A CA 0.031 52.021 52.037 -0.078 0.000 0.944 745 A CB 0.413 19.518 19.000 0.175 0.000 1.025 745 A HN -0.218 7.829 8.150 -0.035 0.082 0.524 746 W N -2.101 119.110 121.300 -0.148 0.000 2.392 746 W HA -0.077 4.545 4.660 -0.064 0.000 0.279 746 W C -2.021 174.351 176.519 -0.245 0.000 1.225 746 W CA 2.463 59.724 57.345 -0.139 0.000 1.233 746 W CB -2.511 26.886 29.460 -0.105 0.000 1.122 746 W HN -0.222 7.780 8.180 -0.298 0.000 0.561 747 P HA -0.084 4.223 4.420 -0.188 0.000 0.245 747 P C -1.535 175.264 177.300 -0.836 0.000 1.206 747 P CA 0.500 62.853 63.100 -1.243 0.000 0.781 747 P CB -0.723 29.304 31.700 -2.789 0.000 0.994 748 F N -5.577 114.196 119.950 -0.295 0.000 2.724 748 F HA 0.243 4.699 4.527 -0.118 0.000 0.306 748 F C 1.186 176.957 175.800 -0.049 0.000 1.100 748 F CA -1.380 56.527 58.000 -0.155 0.000 1.255 748 F CB 0.136 39.020 39.000 -0.192 0.000 1.072 748 F HN -0.622 7.063 8.300 -0.732 0.176 0.589 749 M N -0.693 118.975 119.600 0.113 0.000 2.126 749 M HA -0.359 4.185 4.480 0.107 0.000 0.259 749 M C 0.274 176.637 176.300 0.105 0.000 1.073 749 M CA 1.893 57.259 55.300 0.109 0.000 1.103 749 M CB -0.982 31.683 32.600 0.108 0.000 1.284 749 M HN -0.741 7.569 8.290 0.033 0.000 0.420 750 E N -0.681 119.584 120.200 0.110 0.000 2.259 750 E HA 0.182 4.581 4.350 0.082 0.000 0.281 750 E C -1.765 174.899 176.600 0.106 0.000 1.027 750 E CA -2.796 53.662 56.400 0.096 0.000 0.838 750 E CB 1.057 30.812 29.700 0.092 0.000 1.066 750 E HN -0.164 8.268 8.360 0.119 0.000 0.401 751 P HA 0.007 4.540 4.420 0.130 -0.035 0.267 751 P C -0.880 176.447 177.300 0.045 0.000 1.209 751 P CA -0.207 62.952 63.100 0.097 0.000 0.763 751 P CB 0.336 32.095 31.700 0.099 0.000 0.816 752 V N 3.233 123.130 119.914 -0.028 0.000 3.061 752 V HA -0.266 3.803 4.120 -0.085 0.000 0.306 752 V C 0.789 176.805 176.094 -0.129 0.000 1.118 752 V CA 0.527 62.728 62.300 -0.166 0.000 1.231 752 V CB 0.328 31.833 31.823 -0.531 0.000 0.956 752 V HN 0.080 8.265 8.190 -0.010 0.000 0.499 753 K N 4.317 124.647 120.400 -0.117 0.000 2.136 753 K HA -0.140 4.161 4.320 -0.032 0.000 0.237 753 K C 1.234 177.798 176.600 -0.061 0.000 1.048 753 K CA 0.670 56.917 56.287 -0.067 0.000 0.880 753 K CB 0.727 33.188 32.500 -0.065 0.000 1.105 753 K HN 0.027 8.199 8.250 -0.130 0.000 0.507 754 R N -1.259 119.217 120.500 -0.041 0.000 2.119 754 R HA -0.158 4.206 4.340 0.040 0.000 0.222 754 R C 0.990 177.261 176.300 -0.049 0.000 1.088 754 R CA 3.161 59.238 56.100 -0.038 0.000 0.984 754 R CB 0.179 30.408 30.300 -0.119 0.000 0.884 754 R HN 0.451 8.693 8.270 -0.046 0.000 0.447 755 T N -2.961 111.554 114.554 -0.065 0.000 2.990 755 T HA 0.022 4.347 4.350 -0.041 0.000 0.249 755 T C 0.317 174.975 174.700 -0.071 0.000 1.039 755 T CA 1.445 63.511 62.100 -0.056 0.000 1.036 755 T CB 0.275 69.111 68.868 -0.053 0.000 0.994 755 T HN -0.407 7.792 8.240 -0.067 0.000 0.489 756 E N 0.652 120.797 120.200 -0.091 0.000 2.273 756 E HA -0.232 4.070 4.350 -0.080 0.000 0.198 756 E C -0.699 175.805 176.600 -0.161 0.000 1.002 756 E CA 0.966 57.300 56.400 -0.110 0.000 0.828 756 E CB 0.105 29.733 29.700 -0.119 0.000 0.747 756 E HN -0.222 8.087 8.360 -0.086 0.000 0.491 757 A N -1.473 121.222 122.820 -0.209 0.000 2.269 757 A HA 0.264 4.381 4.320 -0.339 0.000 0.319 757 A C -1.251 176.269 177.584 -0.107 0.000 1.110 757 A CA -2.344 49.517 52.037 -0.293 0.000 0.847 757 A CB 0.011 18.701 19.000 -0.518 0.000 1.161 757 A HN -0.490 7.507 8.150 -0.177 0.047 0.497 758 P HA -0.106 4.332 4.420 0.030 0.000 0.223 758 P C -0.652 176.691 177.300 0.071 0.000 1.151 758 P CA 0.752 63.882 63.100 0.049 0.000 0.787 758 P CB 0.803 32.576 31.700 0.121 0.000 0.788 759 G N -1.809 107.045 108.800 0.090 0.000 3.561 759 G HA2 -0.049 3.979 3.960 0.113 0.000 0.248 759 G HA3 -0.049 3.984 3.960 0.122 0.000 0.248 759 G C -1.971 173.045 174.900 0.195 0.000 3.909 759 G CA 0.151 45.327 45.100 0.127 0.000 0.463 759 G HN -0.443 7.839 8.290 0.052 0.040 0.270 760 Y N 3.489 123.787 120.300 -0.004 0.000 2.503 760 Y HA 0.012 4.566 4.550 0.006 0.000 0.278 760 Y C -0.712 175.248 175.900 0.100 0.000 1.111 760 Y CA -0.033 58.070 58.100 0.004 0.000 1.270 760 Y CB 1.361 39.777 38.460 -0.074 0.000 1.063 760 Y HN 0.350 8.766 8.280 0.227 0.000 0.548 761 Y N -3.516 116.785 120.300 0.001 0.000 2.477 761 Y HA -0.039 4.439 4.550 -0.121 0.000 0.303 761 Y C -0.237 175.606 175.900 -0.094 0.000 1.202 761 Y CA 0.647 58.704 58.100 -0.071 0.000 1.282 761 Y CB -0.599 37.847 38.460 -0.023 0.000 1.071 761 Y HN 0.310 8.775 8.280 0.309 0.000 0.510 762 E N -2.593 117.567 120.200 -0.067 0.000 3.701 762 E HA 0.096 4.325 4.350 -0.202 0.000 0.206 762 E C 0.224 176.764 176.600 -0.100 0.000 1.229 762 E CA 0.378 56.711 56.400 -0.113 0.000 1.573 762 E CB 1.864 31.551 29.700 -0.021 0.000 1.449 762 E HN -0.442 7.823 8.360 0.001 0.095 0.618 763 V N -1.095 118.807 119.914 -0.020 0.000 2.688 763 V HA -0.287 3.839 4.120 0.011 0.000 0.256 763 V C -0.093 175.975 176.094 -0.044 0.000 1.084 763 V CA 2.905 65.213 62.300 0.014 0.000 1.103 763 V CB 0.616 32.511 31.823 0.121 0.000 0.688 763 V HN -0.514 7.692 8.190 0.028 0.000 0.480 764 I N -1.980 118.492 120.570 -0.164 0.000 2.466 764 I HA 0.085 4.161 4.170 -0.157 0.000 0.279 764 I C -1.438 174.444 176.117 -0.391 0.000 1.033 764 I CA -2.136 58.997 61.300 -0.279 0.000 1.123 764 I CB -0.869 36.794 38.000 -0.562 0.000 1.237 764 I HN -0.847 7.210 8.210 -0.177 0.047 0.460 765 R N 6.251 126.495 120.500 -0.426 0.000 2.236 765 R HA -0.166 3.785 4.340 -0.648 0.000 0.208 765 R C -0.879 174.803 176.300 -1.030 0.000 1.036 765 R CA 1.971 57.606 56.100 -0.775 0.000 1.001 765 R CB 0.401 30.140 30.300 -0.935 0.000 0.896 765 R HN 0.356 8.445 8.270 -0.301 0.000 0.464 766 F N -1.653 118.201 119.950 -0.160 0.000 2.550 766 F HA 0.376 4.842 4.527 -0.102 0.000 0.348 766 F C -2.516 173.199 175.800 -0.142 0.000 1.219 766 F CA -4.498 53.428 58.000 -0.124 0.000 1.203 766 F CB 0.413 39.355 39.000 -0.096 0.000 1.436 766 F HN -0.679 7.447 8.300 -0.222 0.041 0.541 767 P HA -0.112 4.214 4.420 -0.156 0.000 0.258 767 P C -1.636 175.704 177.300 0.066 0.000 1.214 767 P CA 0.137 63.203 63.100 -0.057 0.000 0.872 767 P CB -0.672 31.012 31.700 -0.027 0.000 0.890 768 M N 7.226 126.853 119.600 0.045 0.000 2.259 768 M HA 0.233 4.720 4.480 0.013 0.000 0.304 768 M C -2.535 173.724 176.300 -0.067 0.000 1.019 768 M CA -0.632 54.657 55.300 -0.018 0.000 0.922 768 M CB 2.919 35.466 32.600 -0.089 0.000 1.600 768 M HN -0.277 8.035 8.290 0.036 0.000 0.433 769 D N 3.871 124.241 120.400 -0.050 0.000 2.801 769 D HA 0.352 4.892 4.640 -0.167 0.000 0.277 769 D C -0.631 175.607 176.300 -0.103 0.000 1.125 769 D CA -1.695 52.263 54.000 -0.068 0.000 1.102 769 D CB 2.334 43.179 40.800 0.075 0.000 1.400 769 D HN -0.084 8.276 8.370 -0.018 0.000 0.601 770 L N -1.960 119.237 121.223 -0.043 0.000 2.478 770 L HA -0.136 4.139 4.340 -0.109 0.000 0.223 770 L C 1.466 178.344 176.870 0.014 0.000 1.140 770 L CA 1.378 56.197 54.840 -0.035 0.000 0.842 770 L CB 0.207 42.286 42.059 0.033 0.000 0.953 770 L HN -0.242 8.008 8.230 0.033 0.000 0.452 771 K N -1.596 118.824 120.400 0.033 0.000 2.442 771 K HA -0.221 4.128 4.320 0.049 0.000 0.198 771 K C 0.518 177.140 176.600 0.036 0.000 1.042 771 K CA 2.257 58.570 56.287 0.043 0.000 0.958 771 K CB -0.250 32.282 32.500 0.053 0.000 0.766 771 K HN 0.137 8.617 8.250 0.040 -0.206 0.474 772 T N -6.665 107.907 114.554 0.029 0.000 2.978 772 T HA 0.129 4.499 4.350 0.033 0.000 0.248 772 T C 1.423 176.191 174.700 0.113 0.000 1.018 772 T CA 0.871 62.999 62.100 0.048 0.000 1.026 772 T CB 1.636 70.531 68.868 0.044 0.000 1.032 772 T HN -0.672 7.613 8.240 0.009 -0.039 0.485 773 M N 3.337 122.971 119.600 0.056 0.000 2.443 773 M HA -0.430 4.116 4.480 0.111 0.000 0.267 773 M C 1.425 177.858 176.300 0.222 0.000 1.069 773 M CA 3.237 58.579 55.300 0.071 0.000 1.085 773 M CB -1.216 31.294 32.600 -0.150 0.000 1.243 773 M HN -0.661 7.618 8.290 -0.018 0.000 0.464 774 S N -0.703 115.084 115.700 0.145 0.000 2.365 774 S HA -0.554 4.010 4.470 0.157 0.000 0.225 774 S C 1.936 176.610 174.600 0.124 0.000 1.039 774 S CA 3.732 62.015 58.200 0.138 0.000 1.033 774 S CB -0.276 62.980 63.200 0.092 0.000 0.887 774 S HN 0.058 8.423 8.310 0.093 0.000 0.447 775 E N 0.888 121.143 120.200 0.093 0.000 2.070 775 E HA -0.381 4.000 4.350 0.050 0.000 0.197 775 E C 2.822 179.449 176.600 0.046 0.000 1.004 775 E CA 3.077 59.510 56.400 0.055 0.000 0.805 775 E CB -0.448 29.267 29.700 0.025 0.000 0.744 775 E HN 0.251 8.662 8.360 0.084 0.000 0.451 776 R N -1.325 119.215 120.500 0.067 0.000 2.090 776 R HA -0.165 4.071 4.340 -0.174 0.000 0.228 776 R C 2.523 178.917 176.300 0.157 0.000 1.110 776 R CA 1.911 58.000 56.100 -0.020 0.000 0.973 776 R CB -0.212 30.005 30.300 -0.139 0.000 0.869 776 R HN 0.013 8.178 8.270 0.130 0.183 0.440 777 L N 1.419 122.809 121.223 0.278 0.000 2.131 777 L HA -0.340 4.180 4.340 0.300 0.000 0.210 777 L C 1.662 178.645 176.870 0.188 0.000 1.092 777 L CA 3.624 58.607 54.840 0.239 0.000 0.759 777 L CB -0.189 41.974 42.059 0.174 0.000 0.903 777 L HN 0.423 8.768 8.230 0.323 0.079 0.435 778 K N -1.818 118.673 120.400 0.152 0.000 2.089 778 K HA -0.360 4.068 4.320 0.180 0.000 0.210 778 K C 0.964 177.702 176.600 0.230 0.000 1.048 778 K CA 2.903 59.292 56.287 0.171 0.000 0.926 778 K CB -0.402 32.161 32.500 0.106 0.000 0.714 778 K HN 0.229 8.449 8.250 0.131 0.109 0.448 779 N N -1.663 117.156 118.700 0.197 0.000 2.671 779 N HA 0.055 4.889 4.740 0.156 0.000 0.303 779 N C -1.326 174.325 175.510 0.236 0.000 1.351 779 N CA -0.394 52.768 53.050 0.185 0.000 0.991 779 N CB 0.281 38.851 38.487 0.138 0.000 1.307 779 N HN -0.637 7.738 8.380 0.165 0.105 0.512 780 R N -6.168 114.549 120.500 0.362 0.000 3.538 780 R HA -0.457 4.258 4.340 0.561 -0.038 0.252 780 R C -0.402 176.015 176.300 0.195 0.000 1.050 780 R CA 1.105 57.422 56.100 0.363 0.000 0.699 780 R CB -3.307 27.097 30.300 0.173 0.000 1.066 780 R HN 0.112 8.559 8.270 0.523 0.136 0.477 781 Y N -3.225 117.078 120.300 0.006 0.000 2.421 781 Y HA -0.288 4.180 4.550 -0.137 0.000 0.292 781 Y C -0.974 174.761 175.900 -0.276 0.000 1.136 781 Y CA 2.891 60.871 58.100 -0.199 0.000 1.255 781 Y CB 0.999 39.242 38.460 -0.362 0.000 0.991 781 Y HN -0.217 8.116 8.280 0.293 0.123 0.552 782 Y N -2.663 117.782 120.300 0.241 0.000 2.478 782 Y HA 0.095 4.737 4.550 0.153 0.000 0.329 782 Y C -1.923 174.068 175.900 0.153 0.000 0.967 782 Y CA -0.983 57.245 58.100 0.212 0.000 1.255 782 Y CB 0.099 38.779 38.460 0.367 0.000 1.103 782 Y HN -0.541 7.874 8.280 0.289 0.039 0.497 783 V N 2.334 122.394 119.914 0.242 0.000 2.719 783 V HA 0.243 4.448 4.120 0.142 0.000 0.330 783 V C -2.571 173.580 176.094 0.095 0.000 1.224 783 V CA 0.134 62.520 62.300 0.144 0.000 1.314 783 V CB 0.658 32.542 31.823 0.103 0.000 1.416 783 V HN 0.171 8.484 8.190 0.206 0.000 0.651 784 S N 0.801 116.571 115.700 0.117 0.000 2.570 784 S HA 0.231 4.724 4.470 0.038 0.000 0.270 784 S C -0.441 174.200 174.600 0.068 0.000 1.149 784 S CA -0.982 57.259 58.200 0.069 0.000 0.837 784 S CB 3.276 66.515 63.200 0.066 0.000 1.124 784 S HN -0.626 7.791 8.310 0.179 0.000 0.465 785 K N 3.361 123.777 120.400 0.027 0.000 1.968 785 K HA -0.226 4.099 4.320 0.008 0.000 0.215 785 K C 1.782 178.398 176.600 0.027 0.000 1.040 785 K CA 3.336 59.630 56.287 0.012 0.000 0.959 785 K CB 0.039 32.528 32.500 -0.018 0.000 0.740 785 K HN 0.364 8.622 8.250 0.013 0.000 0.443 786 K N -2.076 118.326 120.400 0.003 0.000 2.286 786 K HA -0.308 4.153 4.320 -0.019 -0.153 0.203 786 K C 2.037 178.634 176.600 -0.006 0.000 1.045 786 K CA 3.022 59.303 56.287 -0.010 0.000 0.935 786 K CB -0.665 31.824 32.500 -0.019 0.000 0.737 786 K HN 0.034 8.281 8.250 -0.005 0.000 0.460 787 L N -1.333 119.909 121.223 0.032 0.000 1.948 787 L HA -0.290 4.062 4.340 0.020 0.000 0.212 787 L C 1.089 177.947 176.870 -0.021 0.000 1.074 787 L CA 3.045 57.916 54.840 0.051 0.000 0.753 787 L CB -0.431 41.715 42.059 0.147 0.000 0.888 787 L HN -0.641 7.572 8.230 0.044 0.043 0.432 788 F N -0.872 119.004 119.950 -0.124 0.000 2.102 788 F HA -0.342 4.034 4.527 -0.541 -0.174 0.298 788 F C 1.755 177.439 175.800 -0.193 0.000 1.105 788 F CA 3.521 61.361 58.000 -0.267 0.000 1.239 788 F CB 0.202 39.113 39.000 -0.147 0.000 0.991 788 F HN -0.793 7.650 8.300 0.239 0.000 0.474 789 M N -1.353 118.326 119.600 0.132 0.000 2.082 789 M HA -0.623 4.070 4.480 0.356 0.000 0.258 789 M C 1.707 177.954 176.300 -0.089 0.000 1.071 789 M CA 3.792 59.155 55.300 0.105 0.000 1.103 789 M CB -0.703 31.918 32.600 0.036 0.000 1.307 789 M HN -0.151 8.250 8.290 0.186 0.000 0.409 790 A N -1.212 121.536 122.820 -0.121 0.000 1.903 790 A HA -0.491 3.759 4.320 -0.118 0.000 0.219 790 A C 1.952 179.360 177.584 -0.293 0.000 1.191 790 A CA 3.378 55.316 52.037 -0.166 0.000 0.638 790 A CB -1.217 17.696 19.000 -0.145 0.000 0.823 790 A HN -0.153 7.839 8.150 -0.079 0.111 0.451 791 D N -0.668 119.481 120.400 -0.418 0.000 2.137 791 D HA -0.355 4.031 4.640 -0.423 0.000 0.193 791 D C 2.593 178.487 176.300 -0.678 0.000 0.993 791 D CA 3.294 56.954 54.000 -0.566 0.000 0.846 791 D CB -0.706 39.565 40.800 -0.881 0.000 0.990 791 D HN -0.590 7.542 8.370 -0.397 0.000 0.448 792 L N -0.104 120.577 121.223 -0.903 0.000 2.013 792 L HA -0.483 3.148 4.340 -1.182 0.000 0.212 792 L C 2.000 178.205 176.870 -1.108 0.000 1.073 792 L CA 3.227 57.368 54.840 -1.164 0.000 0.753 792 L CB 0.071 41.262 42.059 -1.445 0.000 0.890 792 L HN -0.454 7.167 8.230 -1.016 0.000 0.432 793 Q N -2.029 117.420 119.800 -0.584 0.000 2.234 793 Q HA -0.434 3.927 4.340 0.035 0.000 0.206 793 Q C 2.403 178.250 176.000 -0.255 0.000 0.980 793 Q CA 3.437 59.122 55.803 -0.196 0.000 0.869 793 Q CB -0.315 28.428 28.738 0.009 0.000 0.912 793 Q HN 0.319 8.215 8.270 -0.453 0.102 0.436 794 R N -1.463 118.828 120.500 -0.348 0.000 2.115 794 R HA -0.323 3.932 4.340 -0.142 0.000 0.226 794 R C 1.974 178.078 176.300 -0.328 0.000 1.100 794 R CA 3.526 59.475 56.100 -0.252 0.000 0.980 794 R CB -0.149 30.009 30.300 -0.238 0.000 0.875 794 R HN 0.353 8.117 8.270 -0.420 0.254 0.445 795 V N 0.708 120.255 119.914 -0.612 0.000 2.295 795 V HA -0.401 3.536 4.120 -0.498 -0.116 0.246 795 V C 2.327 177.985 176.094 -0.728 0.000 1.049 795 V CA 4.457 66.292 62.300 -0.774 0.000 1.024 795 V CB -0.081 31.023 31.823 -1.199 0.000 0.648 795 V HN -0.269 7.360 8.190 -0.745 0.114 0.447 796 F N -2.051 117.598 119.950 -0.502 0.000 2.084 796 F HA -0.261 3.987 4.527 -0.464 0.000 0.296 796 F C 2.478 178.163 175.800 -0.192 0.000 1.111 796 F CA 2.143 59.927 58.000 -0.361 0.000 1.224 796 F CB -1.509 37.361 39.000 -0.217 0.000 0.991 796 F HN -0.413 7.179 8.300 -1.181 0.000 0.471 797 T N 0.086 114.673 114.554 0.055 0.000 2.746 797 T HA -0.473 3.904 4.350 0.045 0.000 0.267 797 T C 1.778 176.512 174.700 0.056 0.000 1.039 797 T CA 4.357 66.483 62.100 0.044 0.000 1.142 797 T CB 0.110 69.002 68.868 0.040 0.000 0.866 797 T HN -0.220 8.040 8.240 0.034 0.000 0.444 798 N N 1.716 120.439 118.700 0.039 0.000 2.043 798 N HA -0.316 4.507 4.740 0.139 0.000 0.193 798 N C 1.376 177.059 175.510 0.289 0.000 1.037 798 N CA 3.279 56.415 53.050 0.142 0.000 0.851 798 N CB -0.410 38.139 38.487 0.104 0.000 1.027 798 N HN 0.011 8.256 8.380 -0.038 0.112 0.422 799 C N 0.468 119.918 119.300 0.249 0.000 2.393 799 C HA -0.517 4.338 4.460 0.659 0.000 0.276 799 C C 1.715 176.780 174.990 0.124 0.000 1.215 799 C CA 4.370 63.607 59.018 0.365 0.000 1.743 799 C CB 0.022 27.978 27.740 0.360 0.000 2.044 799 C HN 0.041 8.323 8.230 0.086 0.000 0.464 800 K N -1.880 118.566 120.400 0.077 0.000 2.283 800 K HA -0.284 4.114 4.320 0.130 0.000 0.202 800 K C 1.265 177.929 176.600 0.106 0.000 1.048 800 K CA 2.782 59.108 56.287 0.065 0.000 0.948 800 K CB -0.237 32.233 32.500 -0.050 0.000 0.742 800 K HN -0.338 7.951 8.250 0.065 0.000 0.458 801 E N -1.796 118.479 120.200 0.125 0.000 2.015 801 E HA -0.260 4.165 4.350 0.124 0.000 0.191 801 E C 1.786 178.498 176.600 0.187 0.000 0.991 801 E CA 2.558 59.049 56.400 0.151 0.000 0.802 801 E CB 0.049 29.851 29.700 0.170 0.000 0.759 801 E HN -0.395 7.870 8.360 0.143 0.181 0.447 802 Y N -2.921 117.508 120.300 0.214 0.000 2.243 802 Y HA -0.110 4.536 4.550 0.160 0.000 0.293 802 Y C 0.778 176.779 175.900 0.169 0.000 1.124 802 Y CA 0.517 58.736 58.100 0.199 0.000 1.159 802 Y CB 0.435 39.071 38.460 0.293 0.000 1.008 802 Y HN -0.746 7.791 8.280 0.428 0.000 0.527 803 N N 2.679 120.834 118.700 -0.909 0.000 2.427 803 N HA 0.134 4.549 4.740 -0.541 0.000 0.269 803 N C -2.265 173.189 175.510 -0.094 0.000 1.235 803 N CA -1.549 51.139 53.050 -0.603 0.000 0.934 803 N CB 0.748 38.905 38.487 -0.551 0.000 1.121 803 N HN -0.345 7.360 8.380 -1.125 0.000 0.480 804 P HA 0.241 4.676 4.420 0.026 0.000 0.271 804 P C -1.905 175.368 177.300 -0.046 0.000 1.233 804 P CA -1.291 61.811 63.100 0.003 0.000 0.789 804 P CB -0.448 31.257 31.700 0.008 0.000 0.951 805 P HA 0.043 4.059 4.420 -0.673 0.000 0.235 805 P C -1.532 175.626 177.300 -0.237 0.000 1.720 805 P CA 0.923 63.817 63.100 -0.344 0.000 1.003 805 P CB -1.541 29.986 31.700 -0.288 0.000 1.968 806 E N -0.833 119.278 120.200 -0.147 0.000 3.565 806 E HA 0.094 4.393 4.350 -0.086 0.000 0.178 806 E C -1.665 174.935 176.600 -0.001 0.000 1.028 806 E CA 0.240 56.598 56.400 -0.070 0.000 1.519 806 E CB 1.058 30.729 29.700 -0.048 0.000 1.134 806 E HN 0.542 8.775 8.360 -0.113 0.060 0.368 807 S N -0.823 114.903 115.700 0.043 0.000 2.625 807 S HA 0.311 4.839 4.470 0.098 0.000 0.271 807 S C -0.304 174.421 174.600 0.209 0.000 1.161 807 S CA -1.040 57.231 58.200 0.117 0.000 0.820 807 S CB 2.369 65.634 63.200 0.108 0.000 1.137 807 S HN -0.279 8.047 8.310 0.026 0.000 0.470 808 E N 1.852 122.216 120.200 0.274 0.000 2.150 808 E HA -0.248 4.274 4.350 0.286 0.000 0.193 808 E C 1.530 178.364 176.600 0.391 0.000 0.985 808 E CA 2.816 59.434 56.400 0.363 0.000 0.814 808 E CB 0.058 30.038 29.700 0.465 0.000 0.752 808 E HN 0.689 9.201 8.360 0.253 0.000 0.466 809 Y N 0.119 120.522 120.300 0.171 0.000 2.114 809 Y HA -0.278 4.169 4.550 -0.172 0.000 0.282 809 Y C 2.516 178.466 175.900 0.084 0.000 1.165 809 Y CA 3.507 61.625 58.100 0.029 0.000 1.148 809 Y CB -0.319 38.158 38.460 0.029 0.000 0.972 809 Y HN -0.356 8.255 8.280 0.579 0.017 0.504 810 Y N -1.027 119.360 120.300 0.145 0.000 2.145 810 Y HA -0.534 4.068 4.550 0.087 0.000 0.286 810 Y C 1.428 177.366 175.900 0.063 0.000 1.145 810 Y CA 3.738 61.886 58.100 0.081 0.000 1.148 810 Y CB -0.134 38.355 38.460 0.047 0.000 0.981 810 Y HN 0.080 8.837 8.280 0.406 -0.234 0.507 811 K N -1.528 119.111 120.400 0.399 0.000 1.980 811 K HA -0.542 3.971 4.320 0.322 0.000 0.223 811 K C 2.135 178.792 176.600 0.095 0.000 1.052 811 K CA 3.723 60.165 56.287 0.258 0.000 0.974 811 K CB -0.295 32.339 32.500 0.223 0.000 0.734 811 K HN -0.609 7.891 8.250 0.416 0.000 0.447 812 C N -2.572 116.759 119.300 0.052 0.000 2.403 812 C HA -0.240 4.230 4.460 0.015 0.000 0.277 812 C C 2.092 177.057 174.990 -0.041 0.000 1.248 812 C CA 1.364 60.351 59.018 -0.052 0.000 1.762 812 C CB -2.100 25.440 27.740 -0.335 0.000 2.014 812 C HN -0.261 8.030 8.230 0.102 0.000 0.486 813 A N 1.531 124.348 122.820 -0.005 0.000 1.908 813 A HA -0.420 4.080 4.320 0.300 0.000 0.218 813 A C 2.071 179.496 177.584 -0.265 0.000 1.181 813 A CA 3.354 55.412 52.037 0.036 0.000 0.627 813 A CB -0.840 18.175 19.000 0.024 0.000 0.818 813 A HN -0.014 8.038 8.150 -0.023 0.084 0.445 814 N N -1.783 116.766 118.700 -0.252 0.000 2.216 814 N HA -0.193 4.367 4.740 -0.299 0.000 0.183 814 N C 2.246 177.659 175.510 -0.161 0.000 1.017 814 N CA 2.435 55.342 53.050 -0.239 0.000 0.861 814 N CB -0.006 38.391 38.487 -0.150 0.000 0.986 814 N HN -0.312 7.848 8.380 -0.214 0.091 0.428 815 I N 0.854 121.382 120.570 -0.070 0.000 2.110 815 I HA -0.514 3.685 4.170 0.048 0.000 0.236 815 I C 1.367 177.513 176.117 0.048 0.000 1.068 815 I CA 4.410 65.732 61.300 0.036 0.000 1.333 815 I CB -0.010 38.047 38.000 0.094 0.000 1.054 815 I HN -0.225 7.869 8.210 -0.051 0.085 0.402 816 L N -0.744 120.484 121.223 0.009 0.000 2.013 816 L HA -0.524 3.895 4.340 0.131 0.000 0.212 816 L C 1.621 178.254 176.870 -0.395 0.000 1.073 816 L CA 3.594 58.410 54.840 -0.039 0.000 0.753 816 L CB -0.230 41.870 42.059 0.069 0.000 0.890 816 L HN 0.311 8.549 8.230 0.013 0.000 0.432 817 E N -1.278 118.307 120.200 -1.026 0.000 2.130 817 E HA -0.485 3.350 4.350 -0.858 0.000 0.196 817 E C 2.213 178.795 176.600 -0.030 0.000 0.998 817 E CA 3.524 59.465 56.400 -0.764 0.000 0.806 817 E CB -0.365 28.915 29.700 -0.700 0.000 0.738 817 E HN -0.359 7.352 8.360 -1.082 0.000 0.459 818 K N -0.892 119.456 120.400 -0.087 0.000 1.985 818 K HA -0.280 4.010 4.320 -0.051 0.000 0.210 818 K C 2.131 178.812 176.600 0.135 0.000 1.047 818 K CA 2.502 58.797 56.287 0.013 0.000 0.932 818 K CB -0.568 31.941 32.500 0.014 0.000 0.716 818 K HN -0.695 7.352 8.250 -0.161 0.107 0.439 819 F N 0.899 120.833 119.950 -0.028 0.000 2.065 819 F HA -0.410 4.101 4.527 -0.026 0.000 0.298 819 F C 1.717 177.546 175.800 0.048 0.000 1.112 819 F CA 2.511 60.476 58.000 -0.058 0.000 1.212 819 F CB -0.364 38.419 39.000 -0.361 0.000 0.975 819 F HN -0.477 7.953 8.300 0.217 0.000 0.476 820 F N -0.066 119.667 119.950 -0.361 0.000 2.043 820 F HA -0.564 3.600 4.527 -0.606 0.000 0.297 820 F C 1.350 177.031 175.800 -0.199 0.000 1.118 820 F CA 3.533 61.335 58.000 -0.329 0.000 1.202 820 F CB -0.451 38.606 39.000 0.094 0.000 0.965 820 F HN 0.482 8.775 8.300 0.166 0.106 0.482 821 F N -1.992 117.738 119.950 -0.367 0.000 2.043 821 F HA -0.653 3.524 4.527 -0.583 0.000 0.297 821 F C 2.168 177.757 175.800 -0.351 0.000 1.118 821 F CA 5.110 62.867 58.000 -0.405 0.000 1.202 821 F CB -0.367 38.539 39.000 -0.156 0.000 0.965 821 F HN 0.107 8.689 8.300 0.469 0.000 0.482 822 S N -2.066 113.616 115.700 -0.030 0.000 2.383 822 S HA -0.441 4.014 4.470 -0.025 0.000 0.229 822 S C 2.003 176.493 174.600 -0.184 0.000 1.030 822 S CA 3.808 61.970 58.200 -0.064 0.000 1.002 822 S CB -0.237 62.974 63.200 0.019 0.000 0.829 822 S HN -0.266 8.078 8.310 0.057 0.000 0.467 823 K N 1.524 121.707 120.400 -0.362 0.000 2.001 823 K HA -0.245 3.923 4.320 -0.253 0.000 0.208 823 K C 2.251 178.636 176.600 -0.359 0.000 1.048 823 K CA 2.260 58.310 56.287 -0.395 0.000 0.932 823 K CB -0.291 31.797 32.500 -0.686 0.000 0.715 823 K HN -0.056 7.822 8.250 -0.452 0.101 0.437 824 I N -3.489 116.762 120.570 -0.532 0.000 2.226 824 I HA -0.447 3.498 4.170 -0.374 0.000 0.245 824 I C 1.866 177.791 176.117 -0.319 0.000 1.100 824 I CA 4.092 65.102 61.300 -0.484 0.000 1.374 824 I CB -0.667 36.847 38.000 -0.809 0.000 1.057 824 I HN 0.432 8.094 8.210 -0.735 0.107 0.413 825 K N -0.085 120.144 120.400 -0.285 0.000 2.113 825 K HA -0.436 3.794 4.320 -0.150 0.000 0.208 825 K C 2.378 178.908 176.600 -0.118 0.000 1.047 825 K CA 3.622 59.813 56.287 -0.159 0.000 0.928 825 K CB -0.165 32.276 32.500 -0.097 0.000 0.716 825 K HN 0.326 8.264 8.250 -0.338 0.109 0.446 826 E N -1.814 118.312 120.200 -0.122 0.000 2.028 826 E HA -0.219 4.096 4.350 -0.057 0.000 0.190 826 E C 2.041 178.589 176.600 -0.086 0.000 0.984 826 E CA 2.122 58.473 56.400 -0.082 0.000 0.800 826 E CB 0.044 29.701 29.700 -0.071 0.000 0.758 826 E HN -0.632 7.526 8.360 -0.155 0.109 0.448 827 A N -3.663 119.088 122.820 -0.116 0.000 2.131 827 A HA -0.169 4.102 4.320 -0.081 0.000 0.220 827 A C 0.577 178.103 177.584 -0.098 0.000 1.158 827 A CA 1.145 53.118 52.037 -0.106 0.000 0.665 827 A CB 0.284 19.199 19.000 -0.141 0.000 0.795 827 A HN 0.047 8.109 8.150 -0.148 0.000 0.460 828 G N -3.344 105.392 108.800 -0.107 0.000 2.270 828 G HA2 -0.339 3.572 3.960 -0.082 0.000 0.224 828 G HA3 -0.339 3.621 3.960 -0.070 -0.042 0.224 828 G C -1.121 173.717 174.900 -0.104 0.000 1.079 828 G CA 0.115 45.161 45.100 -0.089 0.000 0.807 828 G HN -0.297 7.764 8.290 -0.125 0.154 0.492 829 L N -2.058 119.079 121.223 -0.144 0.000 2.638 829 L HA 0.388 4.661 4.340 -0.111 0.000 0.205 829 L C -0.276 176.501 176.870 -0.156 0.000 1.696 829 L CA -1.254 53.498 54.840 -0.147 0.000 3.037 829 L CB 1.335 43.282 42.059 -0.187 0.000 2.844 829 L HN -0.222 7.798 8.230 -0.172 0.106 0.836 830 I N -2.918 117.526 120.570 -0.210 0.000 8.240 830 I HA -0.323 3.687 4.170 -0.267 0.000 0.126 830 I C -0.688 175.360 176.117 -0.114 0.000 1.791 830 I CA 0.115 61.290 61.300 -0.209 0.000 2.143 830 I CB 0.044 37.916 38.000 -0.214 0.000 3.682 830 I HN -0.109 7.954 8.210 -0.245 0.000 0.201 831 D N 3.962 124.310 120.400 -0.086 0.000 2.269 831 D HA -0.188 4.423 4.640 -0.049 0.000 0.208 831 D C 0.042 176.319 176.300 -0.039 0.000 0.963 831 D CA 0.930 54.900 54.000 -0.051 0.000 0.864 831 D CB 0.241 41.019 40.800 -0.037 0.000 0.936 831 D HN 0.251 8.565 8.370 -0.093 0.000 0.505 832 K N 0.000 120.378 120.400 -0.036 0.000 2.780 832 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 832 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 832 K CB 0.000 32.510 32.500 0.017 0.000 1.064 832 K HN 0.000 8.181 8.250 -0.055 0.036 0.543