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 1wum_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 3.972 3.960 0.020 0.000 0.244 715 G C 0.000 174.919 174.900 0.032 0.000 0.946 715 G CA 0.000 45.113 45.100 0.022 0.000 0.502 716 S N 0.629 116.354 115.700 0.041 0.000 2.767 716 S HA 0.172 4.679 4.470 0.060 0.000 0.300 716 S C -0.781 173.889 174.600 0.117 0.000 1.123 716 S CA -0.434 57.803 58.200 0.061 0.000 0.992 716 S CB 1.198 64.421 63.200 0.038 0.000 1.138 716 S HN -0.165 8.165 8.310 0.033 0.000 0.550 717 H N 2.765 121.831 119.070 -0.006 0.000 2.452 717 H HA 0.216 4.767 4.556 -0.007 0.000 0.240 717 H C -1.555 173.767 175.328 -0.009 0.000 1.498 717 H CA -0.532 55.511 56.048 -0.007 0.000 1.142 717 H CB -0.715 29.043 29.762 -0.006 0.000 1.599 717 H HN 0.233 8.613 8.280 0.168 0.000 0.527 718 M N 0.080 119.624 119.600 -0.092 0.000 2.591 718 M HA 0.349 4.698 4.480 -0.219 0.000 0.306 718 M C -0.846 175.384 176.300 -0.116 0.000 1.190 718 M CA -0.460 54.756 55.300 -0.141 0.000 0.889 718 M CB 2.456 35.017 32.600 -0.066 0.000 1.728 718 M HN -0.588 7.639 8.290 -0.009 0.057 0.458 719 S N 0.265 115.891 115.700 -0.123 0.000 3.025 719 S HA 0.156 4.584 4.470 -0.070 0.000 0.251 719 S C -1.449 173.103 174.600 -0.080 0.000 0.954 719 S CA 0.268 58.414 58.200 -0.090 0.000 1.092 719 S CB 1.126 64.267 63.200 -0.098 0.000 1.079 719 S HN 0.153 8.380 8.310 -0.138 0.000 0.543 720 K N 0.817 121.173 120.400 -0.074 0.000 3.009 720 K HA 0.121 4.401 4.320 -0.066 0.000 0.228 720 K C -2.550 174.018 176.600 -0.054 0.000 1.307 720 K CA 0.629 56.877 56.287 -0.065 0.000 0.882 720 K CB -0.080 32.379 32.500 -0.067 0.000 1.275 720 K HN -0.292 7.913 8.250 -0.074 0.000 0.551 721 E N 0.170 120.341 120.200 -0.048 0.000 3.152 721 E HA 0.307 4.636 4.350 -0.035 0.000 0.320 721 E C -2.362 174.220 176.600 -0.031 0.000 1.108 721 E CA -0.563 55.815 56.400 -0.037 0.000 1.032 721 E CB 1.753 31.433 29.700 -0.035 0.000 1.351 721 E HN -0.021 8.309 8.360 -0.050 0.000 0.391 722 P HA 0.280 4.684 4.420 -0.027 0.000 0.225 722 P C -1.214 176.077 177.300 -0.014 0.000 1.768 722 P CA -0.455 62.629 63.100 -0.027 0.000 0.943 722 P CB -0.496 31.182 31.700 -0.037 0.000 1.936 723 R N -1.073 119.420 120.500 -0.012 0.000 2.046 723 R HA -0.034 4.302 4.340 -0.006 0.000 0.223 723 R C 0.556 176.855 176.300 -0.001 0.000 1.179 723 R CA 0.064 56.160 56.100 -0.007 0.000 0.952 723 R CB 0.126 30.420 30.300 -0.010 0.000 0.843 723 R HN -0.165 8.015 8.270 -0.015 0.081 0.439 724 D N -0.511 119.888 120.400 -0.000 0.000 2.506 724 D HA 0.056 4.696 4.640 -0.001 0.000 0.234 724 D C 0.078 176.387 176.300 0.015 0.000 1.143 724 D CA -0.082 53.921 54.000 0.004 0.000 0.871 724 D CB 0.829 41.633 40.800 0.006 0.000 1.190 724 D HN -0.136 8.232 8.370 -0.003 0.000 0.459 725 P HA -0.139 4.305 4.420 0.040 0.000 0.217 725 P C 0.873 178.212 177.300 0.067 0.000 1.154 725 P CA 2.367 65.483 63.100 0.026 0.000 0.841 725 P CB 0.338 32.031 31.700 -0.013 0.000 0.788 726 D N -1.711 118.717 120.400 0.046 0.000 2.133 726 D HA -0.268 4.441 4.640 0.116 0.000 0.195 726 D C 2.530 178.913 176.300 0.137 0.000 0.997 726 D CA 3.626 57.683 54.000 0.096 0.000 0.840 726 D CB -0.651 40.178 40.800 0.048 0.000 0.947 726 D HN 0.316 8.696 8.370 0.017 0.000 0.452 727 Q N -1.347 118.497 119.800 0.072 0.000 2.020 727 Q HA -0.172 4.191 4.340 0.039 0.000 0.198 727 Q C 2.453 178.472 176.000 0.032 0.000 0.974 727 Q CA 2.822 58.650 55.803 0.042 0.000 0.829 727 Q CB -0.141 28.607 28.738 0.016 0.000 0.894 727 Q HN -0.174 8.122 8.270 0.050 0.004 0.433 728 L N 0.046 121.290 121.223 0.034 0.000 2.191 728 L HA -0.327 3.989 4.340 -0.040 0.000 0.212 728 L C 1.509 178.402 176.870 0.038 0.000 1.103 728 L CA 2.319 57.163 54.840 0.007 0.000 0.769 728 L CB -0.623 41.448 42.059 0.021 0.000 0.908 728 L HN -0.228 8.024 8.230 0.038 0.000 0.438 729 Y N 0.607 120.885 120.300 -0.038 0.000 2.006 729 Y HA -0.504 4.040 4.550 -0.009 0.000 0.266 729 Y C 1.872 177.747 175.900 -0.041 0.000 1.133 729 Y CA 2.211 60.297 58.100 -0.024 0.000 1.098 729 Y CB -0.697 37.756 38.460 -0.011 0.000 0.969 729 Y HN 0.638 8.823 8.280 0.216 0.224 0.482 730 S N -2.821 112.638 115.700 -0.402 0.000 2.419 730 S HA -0.400 3.665 4.470 -0.674 0.000 0.233 730 S C 2.436 176.886 174.600 -0.250 0.000 1.016 730 S CA 3.335 61.266 58.200 -0.449 0.000 0.974 730 S CB -0.427 62.616 63.200 -0.261 0.000 0.786 730 S HN -0.524 7.720 8.310 -0.111 0.000 0.492 731 T N 5.481 119.932 114.554 -0.172 0.000 2.665 731 T HA -0.381 3.895 4.350 -0.123 0.000 0.268 731 T C 2.107 176.653 174.700 -0.257 0.000 1.035 731 T CA 5.103 67.106 62.100 -0.162 0.000 1.151 731 T CB -0.253 68.538 68.868 -0.129 0.000 0.862 731 T HN -0.318 7.756 8.240 -0.124 0.092 0.438 732 L N -0.086 120.909 121.223 -0.379 0.000 2.072 732 L HA -0.322 3.396 4.340 -1.036 0.000 0.205 732 L C 1.446 178.102 176.870 -0.357 0.000 1.079 732 L CA 2.851 57.251 54.840 -0.732 0.000 0.752 732 L CB -0.594 40.953 42.059 -0.853 0.000 0.906 732 L HN 0.101 8.155 8.230 -0.293 0.000 0.436 733 K N -0.030 120.223 120.400 -0.244 0.000 2.074 733 K HA -0.488 3.800 4.320 -0.053 0.000 0.209 733 K C 2.602 179.163 176.600 -0.065 0.000 1.048 733 K CA 3.895 60.095 56.287 -0.145 0.000 0.926 733 K CB -0.338 31.982 32.500 -0.300 0.000 0.713 733 K HN -0.180 7.827 8.250 -0.300 0.062 0.444 734 S N -0.442 115.208 115.700 -0.082 0.000 2.355 734 S HA -0.275 4.207 4.470 0.019 0.000 0.222 734 S C 2.065 176.715 174.600 0.084 0.000 1.031 734 S CA 3.784 61.985 58.200 0.002 0.000 0.993 734 S CB -0.099 63.090 63.200 -0.018 0.000 0.859 734 S HN 0.099 8.217 8.310 -0.142 0.107 0.453 735 I N 2.099 122.706 120.570 0.061 0.000 2.113 735 I HA -0.522 3.827 4.170 0.298 0.000 0.238 735 I C 1.428 177.709 176.117 0.274 0.000 1.070 735 I CA 4.148 65.576 61.300 0.214 0.000 1.332 735 I CB -0.086 38.013 38.000 0.165 0.000 1.044 735 I HN -0.690 7.416 8.210 -0.053 0.072 0.402 736 L N -0.815 120.569 121.223 0.268 0.000 2.042 736 L HA -0.470 4.006 4.340 0.226 0.000 0.210 736 L C 2.050 179.020 176.870 0.167 0.000 1.076 736 L CA 3.680 58.667 54.840 0.246 0.000 0.749 736 L CB -0.699 41.532 42.059 0.285 0.000 0.893 736 L HN 0.328 8.576 8.230 0.201 0.103 0.432 737 Q N -2.460 117.420 119.800 0.133 0.000 2.112 737 Q HA -0.441 3.956 4.340 0.095 0.000 0.206 737 Q C 2.893 178.970 176.000 0.127 0.000 0.987 737 Q CA 3.620 59.487 55.803 0.107 0.000 0.858 737 Q CB -0.431 28.352 28.738 0.076 0.000 0.905 737 Q HN 0.304 8.523 8.270 0.113 0.119 0.420 738 Q N -0.868 119.038 119.800 0.177 0.000 2.049 738 Q HA -0.209 4.203 4.340 0.121 0.000 0.198 738 Q C 2.614 178.689 176.000 0.124 0.000 0.971 738 Q CA 2.941 58.849 55.803 0.175 0.000 0.833 738 Q CB 0.188 29.157 28.738 0.384 0.000 0.896 738 Q HN -0.212 8.086 8.270 0.205 0.095 0.434 739 V N -0.614 119.408 119.914 0.179 0.000 2.453 739 V HA -0.394 3.756 4.120 0.050 0.000 0.252 739 V C 1.319 177.507 176.094 0.156 0.000 1.068 739 V CA 3.569 65.952 62.300 0.139 0.000 1.070 739 V CB -0.789 31.123 31.823 0.147 0.000 0.664 739 V HN 0.489 8.719 8.190 0.250 0.110 0.461 740 K N -3.946 116.539 120.400 0.142 0.000 2.116 740 K HA -0.191 4.222 4.320 0.154 0.000 0.203 740 K C 1.044 177.716 176.600 0.120 0.000 1.052 740 K CA 2.215 58.583 56.287 0.135 0.000 0.952 740 K CB 0.375 32.944 32.500 0.114 0.000 0.729 740 K HN -0.002 8.307 8.250 0.138 0.023 0.446 741 S N -3.615 112.144 115.700 0.099 0.000 2.527 741 S HA -0.062 4.449 4.470 0.069 0.000 0.222 741 S C 0.248 174.871 174.600 0.039 0.000 0.985 741 S CA 0.488 58.727 58.200 0.065 0.000 0.921 741 S CB 0.885 64.113 63.200 0.047 0.000 0.772 741 S HN -0.652 7.637 8.310 0.101 0.081 0.529 742 H N 1.957 120.980 119.070 -0.077 0.000 2.897 742 H HA -0.071 4.359 4.556 -0.211 0.000 0.347 742 H C -0.442 174.854 175.328 -0.053 0.000 1.068 742 H CA 1.496 57.452 56.048 -0.154 0.000 1.426 742 H CB 0.984 30.604 29.762 -0.237 0.000 1.410 742 H HN -0.129 8.009 8.280 0.152 0.234 0.597 743 Q N 4.033 123.715 119.800 -0.196 0.000 2.152 743 Q HA -0.238 4.172 4.340 0.117 0.000 0.206 743 Q C 0.190 176.271 176.000 0.135 0.000 0.985 743 Q CA 2.622 58.449 55.803 0.040 0.000 0.863 743 Q CB 0.370 29.090 28.738 -0.031 0.000 0.904 743 Q HN 0.273 8.212 8.270 -0.551 0.000 0.422 744 S N -1.230 114.498 115.700 0.047 0.000 3.363 744 S HA 0.005 4.027 4.470 -0.747 0.000 0.267 744 S C -1.393 173.026 174.600 -0.301 0.000 1.288 744 S CA -0.219 57.801 58.200 -0.301 0.000 0.948 744 S CB -0.772 62.359 63.200 -0.116 0.000 1.397 744 S HN -0.720 7.706 8.310 0.211 0.010 0.493 745 A N 2.523 125.000 122.820 -0.571 0.000 2.716 745 A HA 0.297 4.676 4.320 0.099 0.000 0.197 745 A C -0.639 176.793 177.584 -0.253 0.000 1.118 745 A CA 0.025 51.960 52.037 -0.170 0.000 1.293 745 A CB 0.791 19.875 19.000 0.139 0.000 1.198 745 A HN -0.421 7.123 8.150 -1.010 0.000 0.506 746 W N -1.296 119.874 121.300 -0.217 0.000 2.488 746 W HA 0.225 4.844 4.660 -0.068 0.000 0.304 746 W C -1.609 174.754 176.519 -0.261 0.000 1.175 746 W CA 2.075 59.328 57.345 -0.153 0.000 1.365 746 W CB -2.639 26.781 29.460 -0.066 0.000 1.131 746 W HN 0.033 7.284 8.180 -1.548 0.000 0.520 747 P HA -0.140 4.260 4.420 -0.032 0.000 0.225 747 P C -1.079 176.074 177.300 -0.246 0.000 1.148 747 P CA 2.211 65.121 63.100 -0.316 0.000 0.779 747 P CB -0.495 30.950 31.700 -0.426 0.000 0.780 748 F N -9.051 110.969 119.950 0.116 0.000 2.622 748 F HA 0.322 5.102 4.527 0.074 -0.209 0.288 748 F C 1.279 177.118 175.800 0.064 0.000 1.120 748 F CA -1.302 56.746 58.000 0.081 0.000 1.423 748 F CB -0.581 38.469 39.000 0.083 0.000 1.127 748 F HN -0.521 7.162 8.300 -0.930 0.059 0.588 749 M N -1.287 118.412 119.600 0.164 0.000 2.065 749 M HA -0.376 4.186 4.480 0.136 0.000 0.259 749 M C 0.269 176.624 176.300 0.093 0.000 1.069 749 M CA 2.989 58.366 55.300 0.128 0.000 1.110 749 M CB 0.072 32.745 32.600 0.121 0.000 1.328 749 M HN -0.841 7.391 8.290 0.080 0.107 0.405 750 E N -1.496 118.749 120.200 0.075 0.000 2.197 750 E HA 0.200 4.572 4.350 0.037 0.000 0.281 750 E C -2.155 174.461 176.600 0.026 0.000 0.995 750 E CA -3.071 53.355 56.400 0.042 0.000 0.808 750 E CB 1.982 31.702 29.700 0.033 0.000 1.093 750 E HN -0.952 7.454 8.360 0.077 0.000 0.394 751 P HA -0.004 4.554 4.420 -0.006 -0.142 0.271 751 P C -1.467 175.772 177.300 -0.102 0.000 1.226 751 P CA -0.221 62.859 63.100 -0.034 0.000 0.765 751 P CB 0.442 32.117 31.700 -0.041 0.000 0.835 752 V N 5.226 125.042 119.914 -0.163 0.000 2.470 752 V HA -0.272 3.847 4.120 -0.201 -0.119 0.276 752 V C 0.326 176.151 176.094 -0.450 0.000 1.040 752 V CA 0.775 62.904 62.300 -0.286 0.000 1.008 752 V CB 0.468 32.093 31.823 -0.330 0.000 0.990 752 V HN -0.035 8.248 8.190 -0.117 -0.164 0.477 753 K N 7.947 128.159 120.400 -0.313 0.000 2.293 753 K HA -0.154 4.015 4.320 -0.251 0.000 0.248 753 K C -0.053 176.295 176.600 -0.420 0.000 1.094 753 K CA 1.113 57.227 56.287 -0.288 0.000 0.824 753 K CB 0.850 33.253 32.500 -0.162 0.000 1.106 753 K HN 0.902 9.555 8.250 -0.223 -0.536 0.514 754 R N -3.018 117.344 120.500 -0.231 0.000 2.552 754 R HA 0.195 4.412 4.340 -0.204 0.000 0.314 754 R C -0.549 175.737 176.300 -0.022 0.000 1.041 754 R CA 0.991 57.025 56.100 -0.110 0.000 1.076 754 R CB -0.222 30.110 30.300 0.053 0.000 1.290 754 R HN 0.253 8.434 8.270 -0.148 0.000 0.563 755 T N -4.552 109.963 114.554 -0.065 0.000 3.408 755 T HA 0.109 4.464 4.350 0.008 0.000 0.273 755 T C 0.825 175.511 174.700 -0.024 0.000 0.983 755 T CA 0.183 62.270 62.100 -0.022 0.000 1.087 755 T CB 0.539 69.390 68.868 -0.029 0.000 1.170 755 T HN -0.544 7.540 8.240 -0.123 0.083 0.456 756 E N 1.418 121.586 120.200 -0.054 0.000 2.284 756 E HA -0.261 4.080 4.350 -0.015 0.000 0.200 756 E C -0.426 176.158 176.600 -0.026 0.000 1.008 756 E CA 1.366 57.742 56.400 -0.040 0.000 0.829 756 E CB -0.306 29.355 29.700 -0.065 0.000 0.744 756 E HN 0.145 8.461 8.360 -0.074 0.000 0.491 757 A N 0.342 123.130 122.820 -0.053 0.000 2.303 757 A HA 0.302 4.648 4.320 0.044 0.000 0.317 757 A C -1.978 175.671 177.584 0.107 0.000 1.149 757 A CA -3.033 48.997 52.037 -0.013 0.000 0.822 757 A CB 0.541 19.403 19.000 -0.231 0.000 1.131 757 A HN -0.659 7.393 8.150 -0.087 0.046 0.493 758 P HA -0.147 4.350 4.420 0.129 0.000 0.254 758 P C -0.633 176.774 177.300 0.179 0.000 1.467 758 P CA 0.275 63.486 63.100 0.184 0.000 1.281 758 P CB -1.623 30.202 31.700 0.208 0.000 1.754 759 G N 3.292 112.175 108.800 0.139 0.000 3.320 759 G HA2 -0.383 3.655 3.960 0.130 0.000 0.430 759 G HA3 -0.383 3.647 3.960 0.116 0.000 0.430 759 G C -2.305 172.702 174.900 0.177 0.000 0.806 759 G CA 0.221 45.405 45.100 0.139 0.000 0.746 759 G HN 0.082 8.426 8.290 0.115 0.015 0.414 760 Y N 3.572 123.895 120.300 0.038 0.000 2.769 760 Y HA -0.002 4.544 4.550 -0.007 0.000 0.266 760 Y C 0.151 176.069 175.900 0.030 0.000 1.091 760 Y CA 1.010 59.106 58.100 -0.006 0.000 1.272 760 Y CB 2.151 40.556 38.460 -0.092 0.000 1.469 760 Y HN 0.205 8.649 8.280 0.274 0.000 0.475 761 Y N 0.348 120.803 120.300 0.259 0.000 2.465 761 Y HA -0.376 4.274 4.550 0.167 0.000 0.289 761 Y C 0.552 176.435 175.900 -0.028 0.000 1.150 761 Y CA 3.468 61.641 58.100 0.121 0.000 1.293 761 Y CB -0.038 38.483 38.460 0.101 0.000 0.977 761 Y HN 0.419 9.027 8.280 0.547 0.000 0.556 762 E N -2.997 117.303 120.200 0.166 0.000 2.052 762 E HA -0.113 4.310 4.350 0.122 0.000 0.192 762 E C 0.533 177.104 176.600 -0.049 0.000 0.958 762 E CA 1.906 58.354 56.400 0.079 0.000 0.835 762 E CB -0.005 29.749 29.700 0.091 0.000 0.811 762 E HN -0.345 8.071 8.360 0.181 0.052 0.462 763 V N -4.755 115.128 119.914 -0.052 0.000 2.594 763 V HA -0.130 3.962 4.120 -0.047 0.000 0.253 763 V C 0.156 176.146 176.094 -0.173 0.000 1.069 763 V CA 1.112 63.368 62.300 -0.074 0.000 1.082 763 V CB 0.060 31.875 31.823 -0.013 0.000 0.680 763 V HN -0.367 7.818 8.190 -0.009 0.000 0.469 764 I N 0.832 121.202 120.570 -0.332 0.000 2.304 764 I HA 0.016 4.003 4.170 -0.306 0.000 0.291 764 I C -0.741 175.090 176.117 -0.477 0.000 1.018 764 I CA -1.149 59.877 61.300 -0.457 0.000 1.260 764 I CB -1.336 36.083 38.000 -0.969 0.000 1.390 764 I HN -0.147 7.828 8.210 -0.351 0.025 0.475 765 R N 5.802 125.990 120.500 -0.519 0.000 2.265 765 R HA -0.061 3.841 4.340 -0.730 0.000 0.194 765 R C -1.093 174.462 176.300 -1.240 0.000 0.931 765 R CA 0.857 56.397 56.100 -0.934 0.000 1.032 765 R CB 1.087 30.693 30.300 -1.157 0.000 0.980 765 R HN 0.327 8.376 8.270 -0.369 0.000 0.497 766 F N -1.881 117.985 119.950 -0.140 0.000 2.660 766 F HA 0.372 4.845 4.527 -0.089 0.000 0.352 766 F C -2.503 173.249 175.800 -0.080 0.000 1.257 766 F CA -3.950 53.991 58.000 -0.098 0.000 1.200 766 F CB 0.058 39.009 39.000 -0.081 0.000 1.473 766 F HN -0.529 7.603 8.300 -0.281 0.000 0.561 767 P HA -0.119 4.402 4.420 0.167 0.000 0.263 767 P C -1.433 175.932 177.300 0.109 0.000 1.175 767 P CA 0.333 63.516 63.100 0.139 0.000 0.761 767 P CB 0.348 32.173 31.700 0.209 0.000 0.794 768 M N 3.026 122.689 119.600 0.105 0.000 2.325 768 M HA 0.287 4.775 4.480 0.013 0.000 0.285 768 M C -2.774 173.538 176.300 0.021 0.000 1.119 768 M CA 0.308 55.620 55.300 0.020 0.000 0.959 768 M CB 3.001 35.569 32.600 -0.052 0.000 1.737 768 M HN -0.145 8.246 8.290 0.168 0.000 0.486 769 D N 3.563 123.968 120.400 0.008 0.000 2.596 769 D HA 0.362 5.055 4.640 0.088 0.000 0.234 769 D C -0.649 175.665 176.300 0.022 0.000 1.181 769 D CA -0.383 53.649 54.000 0.054 0.000 0.856 769 D CB 4.704 45.553 40.800 0.082 0.000 1.498 769 D HN -0.056 8.311 8.370 -0.005 0.000 0.446 770 L N 1.403 122.671 121.223 0.074 0.000 2.187 770 L HA -0.401 3.928 4.340 -0.018 0.000 0.213 770 L C 1.366 178.271 176.870 0.059 0.000 1.100 770 L CA 2.817 57.689 54.840 0.053 0.000 0.765 770 L CB 0.117 42.260 42.059 0.140 0.000 0.904 770 L HN 0.343 8.595 8.230 0.177 0.085 0.437 771 K N -1.776 118.662 120.400 0.064 0.000 2.152 771 K HA -0.259 4.093 4.320 0.053 0.000 0.206 771 K C 1.495 178.114 176.600 0.031 0.000 1.048 771 K CA 2.375 58.691 56.287 0.047 0.000 0.933 771 K CB -0.618 31.905 32.500 0.038 0.000 0.721 771 K HN -0.632 7.631 8.250 0.079 0.035 0.447 772 T N -0.741 113.826 114.554 0.021 0.000 3.023 772 T HA 0.145 4.655 4.350 -0.001 -0.161 0.249 772 T C 0.551 175.268 174.700 0.030 0.000 1.050 772 T CA 1.569 63.672 62.100 0.006 0.000 1.088 772 T CB 0.844 69.707 68.868 -0.009 0.000 0.946 772 T HN -0.303 7.812 8.240 0.020 0.138 0.480 773 M N 2.858 122.484 119.600 0.044 0.000 2.126 773 M HA -0.246 4.372 4.480 0.231 0.000 0.259 773 M C 2.081 178.493 176.300 0.187 0.000 1.073 773 M CA 3.081 58.454 55.300 0.122 0.000 1.103 773 M CB -0.642 31.945 32.600 -0.022 0.000 1.284 773 M HN -0.352 7.862 8.290 0.015 0.085 0.420 774 S N -1.579 114.201 115.700 0.132 0.000 2.402 774 S HA -0.359 4.220 4.470 0.181 0.000 0.233 774 S C 1.994 176.656 174.600 0.104 0.000 1.030 774 S CA 4.004 62.286 58.200 0.137 0.000 1.003 774 S CB -0.775 62.486 63.200 0.103 0.000 0.813 774 S HN -0.343 8.024 8.310 0.094 0.000 0.477 775 E N 1.003 121.242 120.200 0.065 0.000 2.110 775 E HA -0.287 4.085 4.350 0.036 0.000 0.193 775 E C 2.045 178.644 176.600 -0.001 0.000 0.988 775 E CA 2.864 59.280 56.400 0.028 0.000 0.804 775 E CB -0.438 29.264 29.700 0.003 0.000 0.745 775 E HN 0.184 8.481 8.360 0.062 0.100 0.458 776 R N -1.827 118.654 120.500 -0.032 0.000 2.080 776 R HA -0.119 4.111 4.340 -0.184 0.000 0.222 776 R C 2.797 179.063 176.300 -0.058 0.000 1.107 776 R CA 1.951 57.944 56.100 -0.179 0.000 0.980 776 R CB 0.252 30.267 30.300 -0.474 0.000 0.879 776 R HN -0.334 7.820 8.270 0.021 0.129 0.439 777 L N 1.527 122.813 121.223 0.104 0.000 2.013 777 L HA -0.339 4.173 4.340 0.285 0.000 0.212 777 L C 1.548 178.566 176.870 0.247 0.000 1.073 777 L CA 2.895 57.884 54.840 0.249 0.000 0.753 777 L CB -0.858 41.393 42.059 0.321 0.000 0.890 777 L HN 0.598 8.937 8.230 0.182 0.000 0.432 778 K N -3.223 117.285 120.400 0.179 0.000 2.160 778 K HA -0.366 4.094 4.320 0.232 0.000 0.206 778 K C 1.549 178.238 176.600 0.149 0.000 1.047 778 K CA 3.034 59.429 56.287 0.180 0.000 0.930 778 K CB -0.592 31.972 32.500 0.107 0.000 0.720 778 K HN -0.195 8.141 8.250 0.143 0.000 0.450 779 N N -3.368 115.387 118.700 0.092 0.000 2.295 779 N HA -0.059 4.687 4.740 0.010 0.000 0.221 779 N C -0.704 174.800 175.510 -0.011 0.000 1.129 779 N CA -0.756 52.315 53.050 0.034 0.000 0.836 779 N CB 0.353 38.870 38.487 0.050 0.000 1.040 779 N HN -0.524 7.769 8.380 0.085 0.137 0.494 780 R N -4.718 115.789 120.500 0.012 0.000 3.264 780 R HA -0.397 3.996 4.340 0.087 0.000 0.251 780 R C -1.237 175.033 176.300 -0.050 0.000 0.971 780 R CA 1.333 57.396 56.100 -0.062 0.000 0.658 780 R CB -3.201 26.909 30.300 -0.316 0.000 1.095 780 R HN 0.320 8.483 8.270 0.144 0.194 0.443 781 Y N -2.474 117.701 120.300 -0.209 0.000 2.448 781 Y HA -0.173 4.244 4.550 -0.222 0.000 0.289 781 Y C -0.684 175.029 175.900 -0.312 0.000 1.114 781 Y CA 2.047 59.931 58.100 -0.360 0.000 1.235 781 Y CB 1.936 40.013 38.460 -0.639 0.000 1.045 781 Y HN -0.838 7.459 8.280 0.029 0.000 0.554 782 Y N -1.115 119.359 120.300 0.290 0.000 2.595 782 Y HA 0.119 4.800 4.550 0.220 0.000 0.336 782 Y C -1.224 174.760 175.900 0.140 0.000 0.996 782 Y CA -2.276 55.969 58.100 0.242 0.000 1.260 782 Y CB -1.176 37.506 38.460 0.370 0.000 1.108 782 Y HN -0.521 7.785 8.280 0.044 0.000 0.509 783 V N -3.146 116.888 119.914 0.199 0.000 2.575 783 V HA 0.391 4.584 4.120 0.122 0.000 0.281 783 V C -1.420 174.718 176.094 0.074 0.000 1.087 783 V CA 0.013 62.377 62.300 0.107 0.000 1.193 783 V CB -0.139 31.703 31.823 0.032 0.000 1.426 783 V HN 0.020 8.312 8.190 0.169 0.000 0.623 784 S N 2.363 118.122 115.700 0.097 0.000 5.058 784 S HA 0.143 4.634 4.470 0.035 0.000 0.145 784 S C -1.183 173.447 174.600 0.050 0.000 1.005 784 S CA 0.120 58.355 58.200 0.059 0.000 1.316 784 S CB 0.759 63.997 63.200 0.064 0.000 2.001 784 S HN -0.417 7.978 8.310 0.142 0.000 0.729 785 K N -1.202 119.236 120.400 0.064 0.000 3.082 785 K HA -0.035 4.312 4.320 0.044 0.000 0.273 785 K C -0.021 176.609 176.600 0.051 0.000 2.724 785 K CA 1.630 57.943 56.287 0.044 0.000 1.568 785 K CB -0.130 32.377 32.500 0.011 0.000 2.962 785 K HN -0.254 8.047 8.250 0.084 0.000 0.414 786 K N 1.220 121.633 120.400 0.022 0.000 2.362 786 K HA -0.225 4.086 4.320 -0.014 0.000 0.200 786 K C 1.637 178.233 176.600 -0.006 0.000 1.046 786 K CA 2.441 58.726 56.287 -0.003 0.000 0.952 786 K CB -0.387 32.102 32.500 -0.018 0.000 0.753 786 K HN 0.309 8.569 8.250 0.016 0.000 0.466 787 L N -0.334 120.915 121.223 0.043 0.000 1.943 787 L HA -0.360 4.005 4.340 0.043 0.000 0.215 787 L C 2.169 178.974 176.870 -0.108 0.000 1.074 787 L CA 3.343 58.219 54.840 0.060 0.000 0.759 787 L CB -0.262 41.927 42.059 0.217 0.000 0.888 787 L HN -0.330 7.966 8.230 0.066 -0.026 0.433 788 F N -1.133 118.687 119.950 -0.217 0.000 2.146 788 F HA -0.341 3.661 4.527 -0.875 0.000 0.298 788 F C 1.938 177.576 175.800 -0.270 0.000 1.096 788 F CA 3.180 60.932 58.000 -0.414 0.000 1.275 788 F CB 0.184 39.083 39.000 -0.170 0.000 1.008 788 F HN -0.319 8.114 8.300 0.222 0.000 0.480 789 M N -0.328 119.313 119.600 0.068 0.000 2.159 789 M HA -0.514 4.178 4.480 0.353 0.000 0.263 789 M C 1.322 177.548 176.300 -0.125 0.000 1.063 789 M CA 3.444 58.792 55.300 0.079 0.000 1.110 789 M CB -0.132 32.501 32.600 0.055 0.000 1.374 789 M HN -0.340 8.053 8.290 0.173 0.000 0.411 790 A N -0.667 122.045 122.820 -0.180 0.000 1.873 790 A HA -0.257 3.972 4.320 -0.151 0.000 0.215 790 A C 1.747 179.135 177.584 -0.326 0.000 1.186 790 A CA 2.806 54.720 52.037 -0.205 0.000 0.616 790 A CB -0.872 18.026 19.000 -0.169 0.000 0.823 790 A HN 0.394 8.326 8.150 -0.145 0.130 0.442 791 D N -0.124 119.996 120.400 -0.466 0.000 2.103 791 D HA -0.315 4.090 4.640 -0.393 0.000 0.190 791 D C 2.155 178.045 176.300 -0.683 0.000 0.997 791 D CA 3.654 57.320 54.000 -0.556 0.000 0.833 791 D CB -0.440 39.885 40.800 -0.792 0.000 0.961 791 D HN -0.594 7.484 8.370 -0.486 0.000 0.447 792 L N -0.957 119.689 121.223 -0.962 0.000 1.997 792 L HA -0.415 3.143 4.340 -1.304 0.000 0.216 792 L C 1.767 178.000 176.870 -1.061 0.000 1.074 792 L CA 3.480 57.574 54.840 -1.244 0.000 0.763 792 L CB -0.665 40.379 42.059 -1.692 0.000 0.890 792 L HN -0.382 7.185 8.230 -1.105 0.000 0.434 793 Q N -1.441 118.047 119.800 -0.521 0.000 2.096 793 Q HA -0.418 3.883 4.340 -0.065 0.000 0.204 793 Q C 3.054 178.900 176.000 -0.257 0.000 0.982 793 Q CA 3.217 58.894 55.803 -0.211 0.000 0.850 793 Q CB -0.171 28.553 28.738 -0.023 0.000 0.901 793 Q HN -0.309 7.723 8.270 -0.397 0.000 0.422 794 R N 0.122 120.449 120.500 -0.289 0.000 2.103 794 R HA -0.322 4.112 4.340 -0.100 -0.153 0.242 794 R C 2.663 178.838 176.300 -0.210 0.000 1.142 794 R CA 3.210 59.195 56.100 -0.192 0.000 0.960 794 R CB -0.277 29.904 30.300 -0.197 0.000 0.858 794 R HN 0.216 8.097 8.270 -0.332 0.190 0.439 795 V N -0.276 119.385 119.914 -0.422 0.000 2.270 795 V HA -0.432 3.572 4.120 -0.194 0.000 0.245 795 V C 2.310 178.235 176.094 -0.281 0.000 1.043 795 V CA 4.673 66.717 62.300 -0.426 0.000 1.014 795 V CB 0.062 31.405 31.823 -0.801 0.000 0.645 795 V HN -0.260 7.485 8.190 -0.583 0.095 0.447 796 F N -1.387 118.331 119.950 -0.388 0.000 2.053 796 F HA -0.268 4.029 4.527 -0.384 0.000 0.292 796 F C 2.360 178.099 175.800 -0.101 0.000 1.125 796 F CA 1.594 59.421 58.000 -0.289 0.000 1.193 796 F CB -2.026 36.845 39.000 -0.216 0.000 0.996 796 F HN -0.465 7.298 8.300 -0.895 0.000 0.470 797 T N 1.755 116.395 114.554 0.144 0.000 2.624 797 T HA -0.543 3.868 4.350 0.102 0.000 0.268 797 T C 1.957 176.713 174.700 0.093 0.000 1.041 797 T CA 5.064 67.223 62.100 0.098 0.000 1.159 797 T CB -0.361 68.548 68.868 0.069 0.000 0.863 797 T HN 0.267 8.585 8.240 0.129 0.000 0.434 798 N N 1.016 119.765 118.700 0.081 0.000 2.188 798 N HA -0.200 4.589 4.740 0.080 0.000 0.184 798 N C 1.578 177.225 175.510 0.228 0.000 1.018 798 N CA 3.215 56.328 53.050 0.105 0.000 0.858 798 N CB -0.644 37.880 38.487 0.062 0.000 0.989 798 N HN -0.491 7.914 8.380 0.042 0.000 0.426 799 C N 0.854 120.323 119.300 0.281 0.000 2.396 799 C HA -0.461 4.540 4.460 0.902 0.000 0.281 799 C C 1.183 176.164 174.990 -0.015 0.000 1.208 799 C CA 3.450 62.719 59.018 0.419 0.000 1.754 799 C CB -0.859 27.152 27.740 0.452 0.000 2.044 799 C HN -0.293 7.981 8.230 0.202 0.077 0.449 800 K N -1.456 118.975 120.400 0.052 0.000 2.059 800 K HA -0.382 4.001 4.320 0.106 0.000 0.212 800 K C 1.682 178.280 176.600 -0.002 0.000 1.050 800 K CA 3.203 59.532 56.287 0.069 0.000 0.927 800 K CB -0.298 32.303 32.500 0.168 0.000 0.714 800 K HN -0.605 7.714 8.250 0.115 0.000 0.447 801 E N -3.175 117.054 120.200 0.048 0.000 2.086 801 E HA -0.298 4.083 4.350 0.051 0.000 0.200 801 E C 2.054 178.687 176.600 0.055 0.000 1.012 801 E CA 2.850 59.283 56.400 0.056 0.000 0.812 801 E CB 0.016 29.760 29.700 0.074 0.000 0.743 801 E HN -0.636 7.772 8.360 0.082 0.002 0.453 802 Y N -4.356 115.974 120.300 0.049 0.000 2.269 802 Y HA -0.037 4.527 4.550 0.023 0.000 0.294 802 Y C 0.500 176.450 175.900 0.084 0.000 1.120 802 Y CA 0.057 58.186 58.100 0.047 0.000 1.159 802 Y CB 0.440 38.927 38.460 0.045 0.000 1.024 802 Y HN -0.667 7.711 8.280 0.165 0.001 0.532 803 N N 1.764 119.888 118.700 -0.961 0.000 2.406 803 N HA 0.328 4.943 4.740 -0.207 0.000 0.251 803 N C -2.710 172.694 175.510 -0.176 0.000 1.069 803 N CA -2.221 50.510 53.050 -0.531 0.000 0.947 803 N CB 0.601 38.614 38.487 -0.790 0.000 1.111 803 N HN -0.428 7.047 8.380 -1.508 0.000 0.497 804 P HA 0.080 4.450 4.420 -0.084 0.000 0.266 804 P C -1.944 175.264 177.300 -0.153 0.000 1.193 804 P CA -0.776 62.275 63.100 -0.081 0.000 0.770 804 P CB -0.129 31.548 31.700 -0.040 0.000 0.836 805 P HA 0.003 3.787 4.420 -1.059 0.000 0.238 805 P C -1.655 175.426 177.300 -0.365 0.000 1.729 805 P CA 0.917 63.587 63.100 -0.717 0.000 1.055 805 P CB -1.515 29.640 31.700 -0.909 0.000 1.980 806 E N -1.327 118.778 120.200 -0.159 0.000 2.783 806 E HA 0.128 4.430 4.350 -0.079 0.000 0.205 806 E C 0.361 176.972 176.600 0.018 0.000 0.955 806 E CA -0.040 56.324 56.400 -0.060 0.000 1.594 806 E CB 1.402 31.081 29.700 -0.034 0.000 1.686 806 E HN 0.580 8.825 8.360 -0.099 0.055 0.902 807 S N 0.256 116.004 115.700 0.079 0.000 2.633 807 S HA -0.019 4.497 4.470 0.078 0.000 0.257 807 S C 1.201 175.859 174.600 0.097 0.000 1.265 807 S CA -0.728 57.544 58.200 0.120 0.000 0.980 807 S CB 1.258 64.633 63.200 0.291 0.000 1.017 807 S HN -0.575 7.783 8.310 0.081 0.000 0.577 808 E N -0.236 119.951 120.200 -0.022 0.000 2.299 808 E HA -0.050 4.334 4.350 0.056 0.000 0.193 808 E C 1.775 178.390 176.600 0.026 0.000 0.998 808 E CA 1.435 57.825 56.400 -0.017 0.000 0.851 808 E CB 0.055 29.699 29.700 -0.092 0.000 0.795 808 E HN 0.512 8.797 8.360 -0.125 0.000 0.492 809 Y N -0.131 120.310 120.300 0.235 0.000 2.193 809 Y HA -0.403 4.191 4.550 0.073 0.000 0.285 809 Y C 1.951 177.907 175.900 0.094 0.000 1.166 809 Y CA 3.809 61.999 58.100 0.150 0.000 1.181 809 Y CB -1.156 37.411 38.460 0.178 0.000 0.976 809 Y HN -0.746 7.403 8.280 -0.167 0.030 0.520 810 Y N -1.189 119.196 120.300 0.142 0.000 2.081 810 Y HA -0.559 4.017 4.550 0.044 0.000 0.280 810 Y C 1.630 177.540 175.900 0.017 0.000 1.163 810 Y CA 4.349 62.480 58.100 0.053 0.000 1.135 810 Y CB -0.188 38.288 38.460 0.028 0.000 0.970 810 Y HN -0.148 8.369 8.280 0.409 0.009 0.498 811 K N -1.819 118.614 120.400 0.055 0.000 2.057 811 K HA -0.452 3.788 4.320 -0.134 0.000 0.207 811 K C 2.231 178.753 176.600 -0.130 0.000 1.049 811 K CA 3.325 59.577 56.287 -0.058 0.000 0.931 811 K CB -0.698 31.831 32.500 0.048 0.000 0.714 811 K HN -0.599 7.778 8.250 0.213 0.000 0.440 812 C N -0.615 118.612 119.300 -0.122 0.000 2.393 812 C HA -0.491 3.838 4.460 -0.217 0.000 0.276 812 C C 1.589 176.446 174.990 -0.222 0.000 1.215 812 C CA 4.268 63.140 59.018 -0.244 0.000 1.743 812 C CB -0.430 26.983 27.740 -0.545 0.000 2.044 812 C HN -0.294 7.832 8.230 -0.059 0.068 0.464 813 A N -0.933 121.798 122.820 -0.149 0.000 1.865 813 A HA -0.449 3.549 4.320 -0.536 0.000 0.217 813 A C 1.542 178.804 177.584 -0.536 0.000 1.191 813 A CA 3.366 55.195 52.037 -0.347 0.000 0.623 813 A CB -0.883 18.047 19.000 -0.118 0.000 0.826 813 A HN -0.037 8.078 8.150 -0.058 0.000 0.444 814 N N -1.371 117.078 118.700 -0.418 0.000 2.104 814 N HA -0.302 4.428 4.740 -0.335 -0.192 0.190 814 N C 2.392 177.746 175.510 -0.260 0.000 1.024 814 N CA 3.500 56.336 53.050 -0.356 0.000 0.853 814 N CB 0.302 38.555 38.487 -0.389 0.000 1.008 814 N HN -0.554 7.568 8.380 -0.430 0.000 0.424 815 I N -0.029 120.414 120.570 -0.212 0.000 2.110 815 I HA -0.509 3.634 4.170 -0.044 0.000 0.236 815 I C 1.444 177.479 176.117 -0.136 0.000 1.068 815 I CA 4.384 65.627 61.300 -0.095 0.000 1.333 815 I CB 0.050 38.032 38.000 -0.030 0.000 1.054 815 I HN 0.333 8.302 8.210 -0.222 0.107 0.402 816 L N -0.618 120.423 121.223 -0.303 0.000 2.187 816 L HA -0.367 3.516 4.340 -0.763 0.000 0.213 816 L C 1.476 178.122 176.870 -0.374 0.000 1.100 816 L CA 2.898 57.434 54.840 -0.507 0.000 0.765 816 L CB -0.505 41.239 42.059 -0.525 0.000 0.904 816 L HN 0.110 8.166 8.230 -0.291 0.000 0.437 817 E N -0.686 119.174 120.200 -0.567 0.000 2.152 817 E HA -0.390 4.181 4.350 0.367 0.000 0.192 817 E C 2.031 178.776 176.600 0.241 0.000 0.983 817 E CA 3.335 59.693 56.400 -0.071 0.000 0.818 817 E CB -0.238 29.342 29.700 -0.200 0.000 0.758 817 E HN 0.427 8.175 8.360 -0.665 0.214 0.467 818 K N -0.488 119.944 120.400 0.053 0.000 2.001 818 K HA -0.259 4.057 4.320 -0.007 0.000 0.208 818 K C 2.081 178.796 176.600 0.191 0.000 1.048 818 K CA 2.710 59.040 56.287 0.071 0.000 0.932 818 K CB -0.280 32.230 32.500 0.017 0.000 0.715 818 K HN -0.537 7.556 8.250 -0.059 0.121 0.437 819 F N 1.007 120.988 119.950 0.051 0.000 2.126 819 F HA -0.434 4.157 4.527 0.107 0.000 0.299 819 F C 1.467 177.376 175.800 0.182 0.000 1.096 819 F CA 3.613 61.665 58.000 0.088 0.000 1.255 819 F CB -0.009 38.975 39.000 -0.027 0.000 0.997 819 F HN -0.426 8.034 8.300 0.267 0.000 0.479 820 F N 0.388 120.494 119.950 0.260 0.000 2.043 820 F HA -0.501 4.124 4.527 0.164 0.000 0.297 820 F C 1.161 176.988 175.800 0.046 0.000 1.121 820 F CA 2.078 60.193 58.000 0.192 0.000 1.199 820 F CB -0.609 38.622 39.000 0.385 0.000 0.968 820 F HN -0.117 8.555 8.300 0.620 0.000 0.478 821 F N -1.558 118.162 119.950 -0.383 0.000 2.120 821 F HA -0.566 3.501 4.527 -0.765 0.000 0.300 821 F C 2.388 177.989 175.800 -0.332 0.000 1.095 821 F CA 4.833 62.539 58.000 -0.490 0.000 1.249 821 F CB -0.389 38.453 39.000 -0.262 0.000 0.995 821 F HN -0.332 8.224 8.300 0.426 0.000 0.480 822 S N -1.040 114.617 115.700 -0.071 0.000 2.368 822 S HA -0.392 4.025 4.470 -0.087 0.000 0.225 822 S C 1.965 176.418 174.600 -0.244 0.000 1.030 822 S CA 3.503 61.615 58.200 -0.146 0.000 0.999 822 S CB -0.110 62.997 63.200 -0.155 0.000 0.844 822 S HN -0.193 8.045 8.310 0.000 0.072 0.459 823 K N 1.666 121.846 120.400 -0.366 0.000 1.991 823 K HA -0.267 3.865 4.320 -0.314 0.000 0.212 823 K C 2.494 178.987 176.600 -0.179 0.000 1.049 823 K CA 2.584 58.688 56.287 -0.305 0.000 0.932 823 K CB -0.255 32.078 32.500 -0.279 0.000 0.717 823 K HN -0.046 7.760 8.250 -0.432 0.185 0.441 824 I N -4.042 116.408 120.570 -0.200 0.000 2.315 824 I HA -0.516 3.583 4.170 -0.119 0.000 0.251 824 I C 1.704 177.715 176.117 -0.176 0.000 1.125 824 I CA 3.896 65.080 61.300 -0.193 0.000 1.392 824 I CB -0.760 37.029 38.000 -0.353 0.000 1.065 824 I HN -0.139 7.917 8.210 -0.257 0.000 0.424 825 K N -1.196 119.095 120.400 -0.182 0.000 2.147 825 K HA -0.398 3.852 4.320 -0.118 0.000 0.205 825 K C 2.184 178.724 176.600 -0.101 0.000 1.049 825 K CA 3.582 59.794 56.287 -0.124 0.000 0.936 825 K CB -0.372 32.067 32.500 -0.101 0.000 0.722 825 K HN -0.383 7.629 8.250 -0.217 0.108 0.446 826 E N -2.176 117.961 120.200 -0.106 0.000 2.122 826 E HA -0.149 4.161 4.350 -0.067 0.000 0.190 826 E C 1.228 177.784 176.600 -0.073 0.000 0.977 826 E CA 2.023 58.375 56.400 -0.080 0.000 0.820 826 E CB 0.172 29.822 29.700 -0.084 0.000 0.770 826 E HN -0.387 7.758 8.360 -0.131 0.136 0.462 827 A N -3.942 118.829 122.820 -0.082 0.000 1.935 827 A HA -0.089 4.194 4.320 -0.061 0.000 0.214 827 A C -0.084 177.455 177.584 -0.074 0.000 1.178 827 A CA 1.342 53.335 52.037 -0.073 0.000 0.640 827 A CB 1.104 20.055 19.000 -0.082 0.000 0.825 827 A HN 0.004 8.016 8.150 -0.097 0.080 0.447 828 G N -4.868 103.881 108.800 -0.085 0.000 2.159 828 G HA2 -0.229 3.746 3.960 -0.080 0.000 0.170 828 G HA3 -0.229 3.690 3.960 -0.068 0.000 0.170 828 G C 0.012 174.864 174.900 -0.081 0.000 1.007 828 G CA -0.201 44.852 45.100 -0.078 0.000 0.672 828 G HN 0.301 8.405 8.290 -0.097 0.128 0.507 829 L N 0.872 122.038 121.223 -0.096 0.000 2.077 829 L HA -0.040 4.263 4.340 -0.061 0.000 0.225 829 L C 0.707 177.507 176.870 -0.116 0.000 1.117 829 L CA 1.369 56.157 54.840 -0.087 0.000 2.064 829 L CB 0.094 42.109 42.059 -0.073 0.000 1.738 829 L HN -0.526 7.562 8.230 -0.105 0.079 0.927 830 I N -6.405 114.052 120.570 -0.189 0.000 9.017 830 I HA -0.536 3.424 4.170 -0.351 0.000 0.126 830 I C -0.574 175.465 176.117 -0.130 0.000 1.835 830 I CA 1.241 62.409 61.300 -0.220 0.000 2.084 830 I CB -0.359 37.539 38.000 -0.171 0.000 3.884 830 I HN 0.014 8.086 8.210 -0.230 0.000 0.183 831 D N 4.526 124.854 120.400 -0.121 0.000 3.018 831 D HA 0.008 4.616 4.640 -0.054 0.000 0.198 831 D C -0.488 175.786 176.300 -0.044 0.000 1.474 831 D CA 0.395 54.355 54.000 -0.066 0.000 1.429 831 D CB 1.485 42.250 40.800 -0.059 0.000 1.289 831 D HN 0.135 8.411 8.370 -0.157 0.000 0.310 832 K N 0.000 120.379 120.400 -0.034 0.000 2.780 832 K HA 0.000 4.328 4.320 0.013 0.000 0.191 832 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 832 K CB 0.000 32.501 32.500 0.001 0.000 1.064 832 K HN 0.000 8.221 8.250 -0.048 0.000 0.543