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 1n72_1_A DATA FIRST_RESID 718 DATA SEQUENCE MSKEPRDPDQ LYSTLKSILQ QVKSHQSAWP FMEPVKRTEA PGYYEVIRFP DATA SEQUENCE MDLKTMSERL KNRYYVSKKL FMADLQRVFT NCKEYNPPES EYYKCANILE DATA SEQUENCE KFFFSKIKEA GLIDK 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 718 M HA 0.000 4.491 4.480 0.018 0.000 0.227 718 M C 0.000 176.316 176.300 0.026 0.000 1.140 718 M CA 0.000 55.314 55.300 0.023 0.000 0.988 718 M CB 0.000 32.610 32.600 0.017 0.000 1.302 719 S N 0.373 116.081 115.700 0.013 0.000 2.570 719 S HA 0.338 4.820 4.470 0.021 0.000 0.286 719 S C -0.988 173.607 174.600 -0.008 0.000 1.099 719 S CA -0.293 57.911 58.200 0.008 0.000 0.913 719 S CB 1.712 64.912 63.200 -0.000 0.000 1.085 719 S HN 0.072 8.386 8.310 0.006 0.000 0.480 720 K N 3.746 124.137 120.400 -0.015 0.000 2.185 720 K HA 0.137 4.438 4.320 -0.033 0.000 0.269 720 K C -1.461 175.111 176.600 -0.047 0.000 0.987 720 K CA 0.170 56.437 56.287 -0.033 0.000 0.865 720 K CB 0.773 33.252 32.500 -0.034 0.000 1.090 720 K HN 0.279 8.524 8.250 -0.009 0.000 0.450 721 E N 4.276 124.447 120.200 -0.049 0.000 2.956 721 E HA 0.234 4.807 4.350 -0.067 -0.263 0.353 721 E C -2.257 174.312 176.600 -0.051 0.000 1.131 721 E CA -2.320 54.047 56.400 -0.055 0.000 0.851 721 E CB 0.885 30.556 29.700 -0.048 0.000 1.500 721 E HN 0.190 8.524 8.360 -0.045 0.000 0.384 722 P HA 0.278 4.673 4.420 -0.042 0.000 0.323 722 P C -1.890 175.381 177.300 -0.048 0.000 1.309 722 P CA -0.132 62.939 63.100 -0.049 0.000 0.739 722 P CB 0.880 32.548 31.700 -0.053 0.000 1.454 723 R N -2.992 117.483 120.500 -0.042 0.000 2.485 723 R HA 0.176 4.489 4.340 -0.045 0.000 0.235 723 R C -2.196 174.084 176.300 -0.032 0.000 1.306 723 R CA 0.210 56.287 56.100 -0.039 0.000 1.397 723 R CB 0.390 30.670 30.300 -0.034 0.000 1.416 723 R HN 0.141 8.388 8.270 -0.038 0.000 0.781 724 D N -1.524 118.856 120.400 -0.033 0.000 2.639 724 D HA 0.305 4.931 4.640 -0.024 0.000 0.271 724 D C -1.750 174.536 176.300 -0.024 0.000 1.254 724 D CA -1.619 52.366 54.000 -0.025 0.000 0.810 724 D CB 2.567 43.355 40.800 -0.020 0.000 1.351 724 D HN -0.495 7.851 8.370 -0.039 0.000 0.427 725 P HA -0.088 4.320 4.420 -0.019 0.000 0.213 725 P C 1.343 178.642 177.300 -0.001 0.000 1.170 725 P CA 2.013 65.104 63.100 -0.015 0.000 0.889 725 P CB 0.442 32.132 31.700 -0.017 0.000 0.782 726 D N -2.592 117.811 120.400 0.005 0.000 2.097 726 D HA -0.308 4.358 4.640 0.042 0.000 0.195 726 D C 2.046 178.379 176.300 0.056 0.000 0.989 726 D CA 3.825 57.846 54.000 0.034 0.000 0.827 726 D CB -0.445 40.368 40.800 0.022 0.000 0.966 726 D HN 0.256 8.625 8.370 -0.003 0.000 0.456 727 Q N -1.883 117.926 119.800 0.014 0.000 2.364 727 Q HA -0.236 4.096 4.340 -0.012 0.000 0.209 727 Q C 1.989 177.973 176.000 -0.027 0.000 0.977 727 Q CA 2.453 58.250 55.803 -0.011 0.000 0.885 727 Q CB -0.400 28.323 28.738 -0.026 0.000 0.941 727 Q HN 0.440 8.711 8.270 0.003 0.000 0.464 728 L N 0.037 121.250 121.223 -0.016 0.000 2.093 728 L HA -0.305 3.978 4.340 -0.095 0.000 0.208 728 L C 0.907 177.762 176.870 -0.025 0.000 1.085 728 L CA 2.759 57.566 54.840 -0.055 0.000 0.755 728 L CB -0.386 41.641 42.059 -0.053 0.000 0.904 728 L HN -0.376 7.675 8.230 -0.004 0.178 0.435 729 Y N 0.079 120.323 120.300 -0.093 0.000 2.114 729 Y HA -0.474 4.033 4.550 -0.073 0.000 0.282 729 Y C 1.603 177.467 175.900 -0.060 0.000 1.165 729 Y CA 2.558 60.616 58.100 -0.070 0.000 1.148 729 Y CB -0.891 37.543 38.460 -0.044 0.000 0.972 729 Y HN -0.365 8.004 8.280 0.167 0.011 0.504 730 S N -4.633 110.854 115.700 -0.354 0.000 2.428 730 S HA -0.253 3.838 4.470 -0.633 0.000 0.230 730 S C 2.453 176.926 174.600 -0.212 0.000 1.014 730 S CA 3.622 61.574 58.200 -0.414 0.000 0.957 730 S CB -1.047 61.982 63.200 -0.285 0.000 0.784 730 S HN -0.168 8.039 8.310 -0.171 0.000 0.499 731 T N 5.129 119.587 114.554 -0.161 0.000 2.852 731 T HA -0.105 4.185 4.350 -0.101 0.000 0.256 731 T C 1.561 176.159 174.700 -0.170 0.000 1.038 731 T CA 3.149 65.166 62.100 -0.138 0.000 1.141 731 T CB -0.079 68.707 68.868 -0.137 0.000 0.869 731 T HN -0.885 7.116 8.240 -0.146 0.151 0.439 732 L N 0.667 121.704 121.223 -0.310 0.000 2.079 732 L HA -0.475 3.257 4.340 -1.013 0.000 0.210 732 L C 1.957 178.808 176.870 -0.031 0.000 1.081 732 L CA 3.497 57.957 54.840 -0.632 0.000 0.752 732 L CB -0.459 41.082 42.059 -0.863 0.000 0.896 732 L HN 0.670 8.626 8.230 -0.269 0.112 0.433 733 K N -1.797 118.613 120.400 0.017 0.000 2.097 733 K HA -0.362 4.084 4.320 0.209 0.000 0.205 733 K C 2.017 178.676 176.600 0.099 0.000 1.050 733 K CA 2.528 58.879 56.287 0.105 0.000 0.938 733 K CB -0.781 31.715 32.500 -0.008 0.000 0.718 733 K HN -0.356 7.849 8.250 -0.064 0.007 0.442 734 S N 0.725 116.444 115.700 0.033 0.000 2.359 734 S HA -0.281 4.223 4.470 0.055 0.000 0.224 734 S C 2.313 177.002 174.600 0.149 0.000 1.035 734 S CA 3.718 61.954 58.200 0.060 0.000 1.018 734 S CB -0.497 62.707 63.200 0.006 0.000 0.876 734 S HN -0.614 7.592 8.310 -0.034 0.084 0.448 735 I N 0.916 121.603 120.570 0.195 0.000 2.264 735 I HA -0.507 3.825 4.170 0.270 0.000 0.248 735 I C 1.535 177.902 176.117 0.418 0.000 1.111 735 I CA 4.148 65.654 61.300 0.344 0.000 1.382 735 I CB -0.470 37.834 38.000 0.507 0.000 1.060 735 I HN 0.538 8.826 8.210 0.131 0.000 0.418 736 L N 0.648 122.098 121.223 0.378 0.000 1.994 736 L HA -0.376 4.104 4.340 0.234 0.000 0.208 736 L C 1.934 178.928 176.870 0.206 0.000 1.071 736 L CA 3.525 58.525 54.840 0.267 0.000 0.745 736 L CB -1.372 40.830 42.059 0.238 0.000 0.892 736 L HN -0.300 8.025 8.230 0.366 0.124 0.431 737 Q N -2.846 117.062 119.800 0.181 0.000 2.170 737 Q HA -0.369 4.047 4.340 0.126 0.000 0.203 737 Q C 3.114 179.227 176.000 0.188 0.000 0.976 737 Q CA 2.817 58.709 55.803 0.149 0.000 0.858 737 Q CB -0.654 28.153 28.738 0.115 0.000 0.907 737 Q HN 0.405 8.716 8.270 0.174 0.064 0.433 738 Q N -1.429 118.526 119.800 0.258 0.000 2.187 738 Q HA -0.185 4.345 4.340 0.318 0.000 0.199 738 Q C 2.645 178.919 176.000 0.455 0.000 0.957 738 Q CA 2.563 58.597 55.803 0.386 0.000 0.857 738 Q CB 0.175 29.173 28.738 0.433 0.000 0.929 738 Q HN 0.231 8.547 8.270 0.254 0.107 0.453 739 V N -0.072 120.093 119.914 0.417 0.000 2.346 739 V HA -0.327 4.034 4.120 0.402 0.000 0.244 739 V C 2.109 178.318 176.094 0.192 0.000 1.037 739 V CA 2.798 65.307 62.300 0.348 0.000 1.029 739 V CB -0.579 31.450 31.823 0.344 0.000 0.663 739 V HN 0.402 8.623 8.190 0.381 0.198 0.454 740 K N -1.257 119.241 120.400 0.163 0.000 2.280 740 K HA -0.319 4.073 4.320 0.119 0.000 0.202 740 K C 1.043 177.705 176.600 0.104 0.000 1.047 740 K CA 2.591 58.950 56.287 0.120 0.000 0.942 740 K CB -0.968 31.591 32.500 0.100 0.000 0.739 740 K HN 0.274 8.521 8.250 0.175 0.108 0.457 741 S N -3.247 112.515 115.700 0.105 0.000 2.461 741 S HA -0.153 4.354 4.470 0.063 0.000 0.228 741 S C 0.510 175.130 174.600 0.034 0.000 1.005 741 S CA 0.380 58.623 58.200 0.071 0.000 0.942 741 S CB 0.549 63.802 63.200 0.089 0.000 0.776 741 S HN -0.646 7.607 8.310 0.134 0.137 0.514 742 H N 0.562 119.523 119.070 -0.180 0.000 2.964 742 H HA -0.120 4.192 4.556 -0.407 0.000 0.368 742 H C 1.296 176.565 175.328 -0.099 0.000 1.212 742 H CA 0.780 56.650 56.048 -0.297 0.000 1.421 742 H CB 1.163 30.679 29.762 -0.410 0.000 1.385 742 H HN -0.617 7.556 8.280 0.073 0.151 0.614 743 Q N 0.306 119.928 119.800 -0.296 0.000 2.415 743 Q HA -0.084 4.241 4.340 -0.025 0.000 0.206 743 Q C -0.478 175.592 176.000 0.117 0.000 0.946 743 Q CA 1.596 57.343 55.803 -0.092 0.000 0.951 743 Q CB -0.010 28.618 28.738 -0.183 0.000 1.026 743 Q HN 0.506 8.332 8.270 -0.740 0.000 0.510 744 S N -1.709 114.060 115.700 0.116 0.000 2.632 744 S HA 0.146 4.799 4.470 0.306 0.000 0.237 744 S C -0.586 173.870 174.600 -0.241 0.000 1.037 744 S CA 0.172 58.432 58.200 0.101 0.000 1.009 744 S CB 1.149 64.429 63.200 0.134 0.000 0.974 744 S HN -0.176 8.084 8.310 0.072 0.093 0.544 745 A N 0.274 123.069 122.820 -0.043 0.000 2.238 745 A HA 0.134 4.476 4.320 0.037 0.000 0.208 745 A C 1.691 179.075 177.584 -0.333 0.000 1.177 745 A CA 1.170 53.152 52.037 -0.091 0.000 0.804 745 A CB -0.187 18.886 19.000 0.121 0.000 0.823 745 A HN -0.748 7.459 8.150 0.095 0.000 0.482 746 W N -2.771 118.368 121.300 -0.267 0.000 2.392 746 W HA -0.123 4.439 4.660 -0.163 0.000 0.279 746 W C -1.306 174.987 176.519 -0.377 0.000 1.225 746 W CA 1.689 58.880 57.345 -0.257 0.000 1.233 746 W CB -2.532 26.794 29.460 -0.223 0.000 1.122 746 W HN 0.083 8.089 8.180 -0.154 0.081 0.561 747 P HA 0.004 4.013 4.420 -0.684 0.000 0.255 747 P C -1.393 175.370 177.300 -0.896 0.000 1.248 747 P CA 0.317 62.577 63.100 -1.399 0.000 0.807 747 P CB -0.726 29.579 31.700 -2.326 0.000 1.150 748 F N -3.895 115.874 119.950 -0.302 0.000 2.735 748 F HA 0.409 4.975 4.527 -0.193 -0.155 0.308 748 F C -0.897 174.823 175.800 -0.133 0.000 1.112 748 F CA -3.372 54.503 58.000 -0.209 0.000 1.235 748 F CB -0.269 38.585 39.000 -0.243 0.000 1.027 748 F HN -0.257 7.352 8.300 -0.811 0.204 0.528 749 M N -1.277 118.324 119.600 0.002 0.000 2.530 749 M HA -0.007 4.498 4.480 0.041 0.000 0.231 749 M C -1.026 175.290 176.300 0.027 0.000 1.180 749 M CA -0.740 54.576 55.300 0.028 0.000 0.985 749 M CB -1.087 31.531 32.600 0.030 0.000 1.623 749 M HN -0.706 7.477 8.290 -0.084 0.056 0.475 750 E N -2.341 117.872 120.200 0.022 0.000 2.421 750 E HA 0.200 4.567 4.350 0.028 0.000 0.278 750 E C -2.883 173.721 176.600 0.006 0.000 1.141 750 E CA -1.697 54.715 56.400 0.019 0.000 0.880 750 E CB 2.808 32.519 29.700 0.018 0.000 1.381 750 E HN -0.691 7.585 8.360 0.025 0.099 0.436 751 P HA 0.341 4.971 4.420 -0.026 -0.226 0.285 751 P C 0.056 177.320 177.300 -0.060 0.000 1.259 751 P CA -0.791 62.295 63.100 -0.022 0.000 0.794 751 P CB 0.831 32.530 31.700 -0.003 0.000 0.940 752 V N -1.095 118.738 119.914 -0.135 0.000 3.672 752 V HA -0.188 3.816 4.120 -0.194 0.000 0.301 752 V C -0.007 176.046 176.094 -0.067 0.000 1.123 752 V CA 0.508 62.688 62.300 -0.201 0.000 1.210 752 V CB 0.377 31.915 31.823 -0.475 0.000 1.089 752 V HN -0.024 8.074 8.190 -0.153 0.000 0.491 753 K N -0.515 119.867 120.400 -0.030 0.000 2.296 753 K HA 0.223 4.573 4.320 0.051 0.000 0.243 753 K C -0.596 176.060 176.600 0.094 0.000 1.082 753 K CA -1.219 55.092 56.287 0.040 0.000 0.929 753 K CB 2.026 34.541 32.500 0.025 0.000 1.353 753 K HN -0.228 7.980 8.250 -0.070 0.000 0.536 754 R N -1.998 118.537 120.500 0.058 0.000 2.195 754 R HA 0.070 4.461 4.340 0.085 0.000 0.197 754 R C 1.209 177.530 176.300 0.035 0.000 0.990 754 R CA 1.978 58.096 56.100 0.029 0.000 1.048 754 R CB 0.285 30.535 30.300 -0.084 0.000 0.997 754 R HN 0.240 8.529 8.270 0.032 0.000 0.502 755 T N -1.481 113.091 114.554 0.029 0.000 3.037 755 T HA 0.001 4.370 4.350 0.032 0.000 0.252 755 T C 0.722 175.453 174.700 0.052 0.000 1.073 755 T CA 1.284 63.403 62.100 0.033 0.000 1.091 755 T CB 0.081 68.959 68.868 0.017 0.000 0.935 755 T HN -0.265 7.988 8.240 0.023 0.000 0.488 756 E N -0.441 119.793 120.200 0.056 0.000 2.102 756 E HA -0.007 4.383 4.350 0.066 0.000 0.190 756 E C -0.674 175.982 176.600 0.093 0.000 0.971 756 E CA 0.180 56.620 56.400 0.067 0.000 0.821 756 E CB 0.339 30.072 29.700 0.054 0.000 0.777 756 E HN -0.172 8.217 8.360 0.048 0.000 0.460 757 A N 1.644 124.522 122.820 0.097 0.000 2.450 757 A HA 0.050 4.456 4.320 0.143 0.000 0.255 757 A C -0.946 176.815 177.584 0.294 0.000 1.096 757 A CA -1.843 50.298 52.037 0.174 0.000 0.778 757 A CB -0.367 18.701 19.000 0.113 0.000 1.031 757 A HN -0.339 7.856 8.150 0.076 0.000 0.494 758 P HA -0.217 4.310 4.420 0.179 0.000 0.216 758 P C -0.324 177.220 177.300 0.407 0.000 1.150 758 P CA 1.168 64.446 63.100 0.298 0.000 0.843 758 P CB 0.583 32.401 31.700 0.196 0.000 0.787 759 G N -4.337 104.789 108.800 0.542 0.000 4.047 759 G HA2 -0.075 4.031 3.960 0.243 0.000 0.230 759 G HA3 -0.075 4.060 3.960 0.292 0.000 0.230 759 G C -0.241 174.630 174.900 -0.048 0.000 3.044 759 G CA -0.169 45.103 45.100 0.286 0.000 0.881 759 G HN -0.373 8.328 8.290 0.713 0.017 0.377 760 Y N 1.022 121.292 120.300 -0.050 0.000 2.497 760 Y HA -0.354 3.975 4.550 -0.368 0.000 0.292 760 Y C 0.713 176.483 175.900 -0.218 0.000 1.137 760 Y CA 2.429 60.412 58.100 -0.196 0.000 1.285 760 Y CB 0.141 38.556 38.460 -0.076 0.000 0.991 760 Y HN 0.138 8.808 8.280 0.650 0.000 0.556 761 Y N -4.156 116.129 120.300 -0.024 0.000 2.632 761 Y HA -0.292 4.210 4.550 -0.080 0.000 0.301 761 Y C -0.315 175.516 175.900 -0.114 0.000 1.172 761 Y CA 3.113 61.170 58.100 -0.071 0.000 1.328 761 Y CB -0.873 37.561 38.460 -0.043 0.000 1.016 761 Y HN 0.090 8.523 8.280 0.328 0.044 0.529 762 E N -3.336 116.821 120.200 -0.072 0.000 2.421 762 E HA 0.044 4.369 4.350 -0.042 0.000 0.209 762 E C 0.485 176.944 176.600 -0.236 0.000 0.871 762 E CA 0.528 56.858 56.400 -0.116 0.000 1.064 762 E CB 1.891 31.536 29.700 -0.093 0.000 1.075 762 E HN -0.476 7.604 8.360 -0.152 0.189 0.513 763 V N -2.075 117.572 119.914 -0.446 0.000 3.539 763 V HA 0.076 4.034 4.120 -0.269 0.000 0.262 763 V C -0.562 175.315 176.094 -0.361 0.000 1.381 763 V CA 0.345 62.376 62.300 -0.448 0.000 1.060 763 V CB 2.603 33.935 31.823 -0.819 0.000 0.842 763 V HN -0.648 7.207 8.190 -0.558 0.000 0.445 764 I N 0.224 120.567 120.570 -0.377 0.000 2.782 764 I HA 0.145 4.224 4.170 -0.152 0.000 0.279 764 I C -0.893 175.128 176.117 -0.160 0.000 1.247 764 I CA -1.904 59.273 61.300 -0.205 0.000 1.062 764 I CB -1.335 36.540 38.000 -0.210 0.000 1.421 764 I HN -0.311 7.520 8.210 -0.438 0.116 0.558 765 R N 2.957 123.349 120.500 -0.180 0.000 2.080 765 R HA -0.269 3.786 4.340 -0.475 0.000 0.236 765 R C -0.052 176.049 176.300 -0.331 0.000 1.137 765 R CA 2.708 58.631 56.100 -0.295 0.000 0.943 765 R CB 0.458 30.667 30.300 -0.151 0.000 0.846 765 R HN -0.081 8.104 8.270 -0.141 0.000 0.431 766 F N -3.900 115.970 119.950 -0.133 0.000 2.691 766 F HA 0.315 4.770 4.527 -0.121 0.000 0.371 766 F C -1.864 173.885 175.800 -0.084 0.000 1.159 766 F CA -3.271 54.665 58.000 -0.107 0.000 1.174 766 F CB 1.386 40.332 39.000 -0.090 0.000 1.419 766 F HN -0.181 8.162 8.300 0.073 0.000 0.514 767 P HA 0.004 4.433 4.420 0.016 0.000 0.227 767 P C -1.186 176.104 177.300 -0.017 0.000 1.161 767 P CA 0.280 63.411 63.100 0.051 0.000 0.788 767 P CB 0.610 32.356 31.700 0.077 0.000 0.822 768 M N -4.426 115.224 119.600 0.084 0.000 3.355 768 M HA -0.317 4.198 4.480 0.059 0.000 0.169 768 M C -0.967 175.241 176.300 -0.152 0.000 1.360 768 M CA -0.470 54.811 55.300 -0.031 0.000 0.874 768 M CB -2.239 30.270 32.600 -0.150 0.000 1.274 768 M HN -0.172 8.234 8.290 0.257 0.038 0.621 769 D N -2.028 118.321 120.400 -0.085 0.000 2.111 769 D HA -0.148 4.368 4.640 -0.207 0.000 0.247 769 D C 0.949 177.156 176.300 -0.155 0.000 1.266 769 D CA 1.108 55.036 54.000 -0.120 0.000 0.959 769 D CB 0.860 41.657 40.800 -0.004 0.000 1.258 769 D HN -0.052 8.315 8.370 -0.006 0.000 0.534 770 L N -2.980 118.186 121.223 -0.095 0.000 2.599 770 L HA -0.089 4.152 4.340 -0.166 0.000 0.230 770 L C 1.437 178.297 176.870 -0.016 0.000 1.141 770 L CA 1.388 56.176 54.840 -0.086 0.000 0.877 770 L CB -0.234 41.812 42.059 -0.023 0.000 1.009 770 L HN 0.599 8.699 8.230 -0.021 0.118 0.447 771 K N -0.838 119.563 120.400 0.002 0.000 2.262 771 K HA -0.042 4.306 4.320 0.047 0.000 0.200 771 K C 1.794 178.423 176.600 0.048 0.000 1.058 771 K CA 1.770 58.078 56.287 0.036 0.000 0.974 771 K CB 0.651 33.175 32.500 0.040 0.000 0.910 771 K HN -0.166 8.006 8.250 -0.007 0.074 0.484 772 T N 1.070 115.648 114.554 0.039 0.000 2.851 772 T HA -0.139 4.257 4.350 0.077 0.000 0.262 772 T C 1.892 176.626 174.700 0.056 0.000 1.043 772 T CA 4.658 66.794 62.100 0.061 0.000 1.140 772 T CB 0.010 68.936 68.868 0.096 0.000 0.872 772 T HN -0.255 7.998 8.240 0.022 0.000 0.446 773 M N 0.779 120.359 119.600 -0.033 0.000 2.149 773 M HA -0.317 4.153 4.480 -0.017 0.000 0.261 773 M C 1.622 177.978 176.300 0.093 0.000 1.064 773 M CA 4.231 59.458 55.300 -0.122 0.000 1.102 773 M CB -0.433 31.904 32.600 -0.439 0.000 1.369 773 M HN -0.683 7.561 8.290 -0.078 0.000 0.408 774 S N 0.265 116.016 115.700 0.084 0.000 2.368 774 S HA -0.358 4.244 4.470 0.220 0.000 0.224 774 S C 2.208 176.930 174.600 0.203 0.000 1.029 774 S CA 3.179 61.479 58.200 0.167 0.000 0.988 774 S CB -0.588 62.683 63.200 0.118 0.000 0.838 774 S HN -0.184 8.130 8.310 0.028 0.013 0.462 775 E N 1.587 121.882 120.200 0.159 0.000 2.171 775 E HA -0.321 4.115 4.350 0.144 0.000 0.197 775 E C 1.985 178.704 176.600 0.199 0.000 0.997 775 E CA 2.416 58.907 56.400 0.152 0.000 0.810 775 E CB -0.340 29.424 29.700 0.107 0.000 0.738 775 E HN -0.515 7.847 8.360 0.123 0.072 0.467 776 R N -2.562 118.093 120.500 0.258 0.000 2.080 776 R HA -0.052 4.526 4.340 0.398 0.000 0.222 776 R C 2.556 179.096 176.300 0.399 0.000 1.107 776 R CA 2.090 58.399 56.100 0.348 0.000 0.980 776 R CB 0.428 30.871 30.300 0.239 0.000 0.879 776 R HN -0.544 7.769 8.270 0.267 0.117 0.439 777 L N -0.576 120.920 121.223 0.454 0.000 2.353 777 L HA -0.251 4.306 4.340 0.361 0.000 0.220 777 L C 0.912 177.933 176.870 0.253 0.000 1.133 777 L CA 2.039 57.111 54.840 0.387 0.000 0.798 777 L CB -0.235 42.096 42.059 0.454 0.000 0.922 777 L HN 0.003 8.461 8.230 0.499 0.071 0.445 778 K N -3.593 116.944 120.400 0.229 0.000 2.286 778 K HA -0.289 4.309 4.320 0.464 0.000 0.203 778 K C 0.399 176.820 176.600 -0.298 0.000 1.045 778 K CA 2.223 58.623 56.287 0.189 0.000 0.935 778 K CB -0.207 32.387 32.500 0.156 0.000 0.737 778 K HN -0.396 7.827 8.250 0.249 0.177 0.460 779 N N -2.859 115.604 118.700 -0.395 0.000 3.189 779 N HA 0.160 4.419 4.740 -0.803 0.000 0.204 779 N C -0.581 174.547 175.510 -0.637 0.000 1.231 779 N CA 0.559 53.236 53.050 -0.621 0.000 1.130 779 N CB 2.272 40.516 38.487 -0.406 0.000 1.393 779 N HN -0.346 7.895 8.380 -0.158 0.044 0.540 780 R N -4.158 116.047 120.500 -0.490 0.000 2.496 780 R HA 0.300 4.492 4.340 -0.247 0.000 0.369 780 R C 0.040 176.174 176.300 -0.276 0.000 0.896 780 R CA -1.337 54.559 56.100 -0.341 0.000 1.147 780 R CB 0.530 30.626 30.300 -0.341 0.000 1.697 780 R HN 0.189 8.093 8.270 -0.611 0.000 0.518 781 Y N -0.712 119.461 120.300 -0.211 0.000 2.224 781 Y HA -0.357 3.985 4.550 -0.347 0.000 0.289 781 Y C 0.346 175.929 175.900 -0.529 0.000 1.146 781 Y CA 3.257 61.117 58.100 -0.402 0.000 1.182 781 Y CB 0.381 38.548 38.460 -0.489 0.000 0.983 781 Y HN -0.851 7.236 8.280 -0.322 0.000 0.524 782 Y N -2.417 118.004 120.300 0.202 0.000 2.686 782 Y HA 0.077 4.748 4.550 0.202 0.000 0.331 782 Y C -1.058 174.953 175.900 0.186 0.000 0.996 782 Y CA -0.720 57.516 58.100 0.227 0.000 1.293 782 Y CB 0.199 38.846 38.460 0.312 0.000 1.092 782 Y HN -0.588 7.788 8.280 0.179 0.012 0.524 783 V N 1.758 121.809 119.914 0.229 0.000 4.390 783 V HA 0.166 4.328 4.120 0.070 0.000 0.446 783 V C -2.087 174.051 176.094 0.073 0.000 1.402 783 V CA 0.351 62.713 62.300 0.103 0.000 2.190 783 V CB 0.963 32.810 31.823 0.039 0.000 0.650 783 V HN -0.159 8.147 8.190 0.193 0.000 0.509 784 S N 2.414 118.185 115.700 0.119 0.000 2.646 784 S HA 0.261 4.757 4.470 0.043 0.000 0.217 784 S C -0.621 174.038 174.600 0.098 0.000 0.836 784 S CA -0.162 58.084 58.200 0.078 0.000 1.094 784 S CB -0.009 63.230 63.200 0.066 0.000 1.557 784 S HN -0.225 8.205 8.310 0.199 0.000 0.449 785 K N -1.080 119.385 120.400 0.109 0.000 10.248 785 K HA -0.592 3.792 4.320 0.106 0.000 0.479 785 K C 0.534 177.223 176.600 0.148 0.000 0.461 785 K CA 3.560 59.911 56.287 0.107 0.000 1.712 785 K CB -1.519 31.011 32.500 0.049 0.000 0.800 785 K HN 0.025 8.332 8.250 0.096 0.000 1.182 786 K N -0.538 119.928 120.400 0.110 0.000 2.211 786 K HA -0.232 4.150 4.320 0.103 0.000 0.204 786 K C 1.974 178.666 176.600 0.154 0.000 1.047 786 K CA 2.332 58.686 56.287 0.112 0.000 0.935 786 K CB -0.407 32.141 32.500 0.080 0.000 0.728 786 K HN -0.198 8.094 8.250 0.083 0.008 0.452 787 L N -1.458 119.883 121.223 0.197 0.000 2.044 787 L HA -0.229 4.260 4.340 0.248 0.000 0.205 787 L C 2.014 179.119 176.870 0.391 0.000 1.075 787 L CA 3.320 58.332 54.840 0.287 0.000 0.747 787 L CB -0.997 41.225 42.059 0.271 0.000 0.903 787 L HN -0.728 7.465 8.230 0.174 0.141 0.435 788 F N -0.427 119.647 119.950 0.207 0.000 2.259 788 F HA -0.273 4.336 4.527 0.136 0.000 0.298 788 F C 1.562 177.475 175.800 0.188 0.000 1.088 788 F CA 3.043 61.152 58.000 0.182 0.000 1.358 788 F CB -0.027 39.089 39.000 0.193 0.000 1.040 788 F HN -0.914 7.661 8.300 0.459 0.000 0.505 789 M N 0.459 120.185 119.600 0.210 0.000 2.077 789 M HA -0.546 4.111 4.480 0.295 0.000 0.261 789 M C 0.744 177.085 176.300 0.067 0.000 1.070 789 M CA 4.171 59.573 55.300 0.170 0.000 1.125 789 M CB 0.077 32.769 32.600 0.153 0.000 1.339 789 M HN 0.352 8.796 8.290 0.284 0.016 0.409 790 A N -1.783 121.072 122.820 0.058 0.000 1.908 790 A HA -0.458 3.880 4.320 0.030 0.000 0.218 790 A C 1.660 179.179 177.584 -0.108 0.000 1.181 790 A CA 3.496 55.541 52.037 0.013 0.000 0.627 790 A CB -1.133 17.899 19.000 0.054 0.000 0.818 790 A HN 0.054 8.154 8.150 0.100 0.110 0.445 791 D N -1.170 119.113 120.400 -0.196 0.000 2.092 791 D HA -0.261 4.153 4.640 -0.376 0.000 0.193 791 D C 2.040 177.996 176.300 -0.573 0.000 0.994 791 D CA 3.115 56.837 54.000 -0.462 0.000 0.828 791 D CB -0.077 40.220 40.800 -0.839 0.000 0.963 791 D HN -0.626 7.677 8.370 -0.102 0.006 0.450 792 L N -0.700 120.111 121.223 -0.687 0.000 2.005 792 L HA -0.211 3.445 4.340 -1.140 0.000 0.207 792 L C 2.410 178.894 176.870 -0.644 0.000 1.072 792 L CA 2.662 56.928 54.840 -0.957 0.000 0.744 792 L CB -0.672 40.500 42.059 -1.479 0.000 0.895 792 L HN -0.474 7.378 8.230 -0.630 0.000 0.433 793 Q N -0.891 118.815 119.800 -0.157 0.000 2.197 793 Q HA -0.377 4.167 4.340 0.340 0.000 0.207 793 Q C 2.615 178.556 176.000 -0.097 0.000 0.984 793 Q CA 3.170 59.015 55.803 0.070 0.000 0.869 793 Q CB -0.349 28.463 28.738 0.122 0.000 0.906 793 Q HN 0.534 8.643 8.270 -0.095 0.104 0.426 794 R N -1.692 118.684 120.500 -0.207 0.000 2.075 794 R HA -0.215 4.182 4.340 -0.106 -0.120 0.232 794 R C 2.446 178.568 176.300 -0.297 0.000 1.126 794 R CA 2.254 58.238 56.100 -0.192 0.000 0.963 794 R CB -0.750 29.438 30.300 -0.187 0.000 0.858 794 R HN 0.339 8.235 8.270 -0.243 0.228 0.435 795 V N -0.102 119.480 119.914 -0.553 0.000 2.233 795 V HA -0.447 3.453 4.120 -0.510 -0.086 0.247 795 V C 2.324 177.965 176.094 -0.756 0.000 1.050 795 V CA 4.389 66.235 62.300 -0.756 0.000 1.010 795 V CB -0.469 30.641 31.823 -1.188 0.000 0.637 795 V HN -0.559 7.158 8.190 -0.635 0.092 0.444 796 F N -1.576 118.095 119.950 -0.465 0.000 2.031 796 F HA -0.333 3.876 4.527 -0.530 0.000 0.295 796 F C 2.451 178.141 175.800 -0.183 0.000 1.133 796 F CA 3.513 61.286 58.000 -0.378 0.000 1.188 796 F CB -1.947 36.891 39.000 -0.271 0.000 0.974 796 F HN -0.155 7.365 8.300 -1.301 0.000 0.473 797 T N 1.527 116.126 114.554 0.075 0.000 2.555 797 T HA -0.499 3.907 4.350 0.092 0.000 0.264 797 T C 1.769 176.492 174.700 0.038 0.000 1.083 797 T CA 5.733 67.868 62.100 0.059 0.000 1.179 797 T CB -0.602 68.287 68.868 0.036 0.000 0.863 797 T HN 0.281 8.477 8.240 0.091 0.099 0.412 798 N N 2.296 120.991 118.700 -0.008 0.000 2.091 798 N HA -0.291 4.614 4.740 -0.006 -0.169 0.193 798 N C 2.054 177.603 175.510 0.065 0.000 1.021 798 N CA 3.192 56.244 53.050 0.003 0.000 0.862 798 N CB -0.625 37.854 38.487 -0.014 0.000 1.018 798 N HN -0.344 8.010 8.380 -0.044 0.000 0.429 799 C N -0.611 118.745 119.300 0.094 0.000 2.432 799 C HA -0.211 4.522 4.460 0.455 0.000 0.277 799 C C 1.809 176.960 174.990 0.269 0.000 1.249 799 C CA 3.010 62.189 59.018 0.268 0.000 1.725 799 C CB -0.574 27.267 27.740 0.169 0.000 2.028 799 C HN -0.266 7.950 8.230 -0.017 0.004 0.477 800 K N -0.774 119.761 120.400 0.225 0.000 2.097 800 K HA -0.247 4.283 4.320 0.350 0.000 0.205 800 K C 2.387 179.090 176.600 0.173 0.000 1.050 800 K CA 3.134 59.587 56.287 0.276 0.000 0.938 800 K CB -0.068 32.626 32.500 0.323 0.000 0.718 800 K HN 0.100 8.451 8.250 0.168 0.000 0.442 801 E N 0.352 120.625 120.200 0.121 0.000 2.048 801 E HA -0.356 4.037 4.350 0.071 0.000 0.202 801 E C 1.405 178.062 176.600 0.094 0.000 1.021 801 E CA 2.932 59.381 56.400 0.081 0.000 0.825 801 E CB 0.110 29.839 29.700 0.048 0.000 0.756 801 E HN 0.106 8.535 8.360 0.115 0.000 0.454 802 Y N -3.811 116.405 120.300 -0.139 0.000 2.596 802 Y HA 0.015 4.468 4.550 -0.163 0.000 0.316 802 Y C -1.527 174.291 175.900 -0.136 0.000 1.156 802 Y CA -0.682 57.291 58.100 -0.210 0.000 1.300 802 Y CB 0.134 38.301 38.460 -0.489 0.000 1.130 802 Y HN -0.890 7.445 8.280 0.091 0.000 0.518 803 N N 1.258 119.930 118.700 -0.046 0.000 2.576 803 N HA 0.458 5.084 4.740 -0.190 0.000 0.269 803 N C -2.310 173.169 175.510 -0.051 0.000 1.058 803 N CA -2.721 50.287 53.050 -0.070 0.000 0.860 803 N CB 2.115 40.657 38.487 0.091 0.000 1.249 803 N HN -0.349 7.834 8.380 0.026 0.213 0.525 804 P HA 0.205 4.559 4.420 -0.111 0.000 0.280 804 P C -1.802 175.461 177.300 -0.061 0.000 1.278 804 P CA -1.003 62.035 63.100 -0.103 0.000 0.787 804 P CB -0.595 31.035 31.700 -0.117 0.000 1.163 805 P HA -0.007 4.358 4.420 -0.092 0.000 0.235 805 P C -1.077 176.237 177.300 0.023 0.000 1.720 805 P CA -0.003 63.059 63.100 -0.063 0.000 1.003 805 P CB -1.755 29.888 31.700 -0.094 0.000 1.968 806 E N 2.727 122.972 120.200 0.076 0.000 1.984 806 E HA -0.288 4.099 4.350 0.062 0.000 0.203 806 E C 0.248 176.935 176.600 0.145 0.000 0.998 806 E CA 2.446 58.914 56.400 0.113 0.000 0.865 806 E CB 0.592 30.401 29.700 0.183 0.000 0.806 806 E HN 0.482 8.826 8.360 0.087 0.069 0.504 807 S N -5.488 110.342 115.700 0.216 0.000 3.327 807 S HA -0.033 4.527 4.470 0.151 0.000 0.175 807 S C -0.333 174.394 174.600 0.212 0.000 0.888 807 S CA 0.557 58.865 58.200 0.180 0.000 1.332 807 S CB 0.167 63.451 63.200 0.140 0.000 1.191 807 S HN 0.073 8.560 8.310 0.296 0.000 0.367 808 E N 0.119 120.476 120.200 0.261 0.000 2.465 808 E HA 0.075 4.541 4.350 0.193 0.000 0.209 808 E C 1.081 177.832 176.600 0.252 0.000 0.951 808 E CA 0.365 56.910 56.400 0.241 0.000 0.997 808 E CB 0.593 30.433 29.700 0.234 0.000 1.025 808 E HN 0.133 8.679 8.360 0.311 0.000 0.500 809 Y N 0.098 120.539 120.300 0.235 0.000 2.060 809 Y HA -0.463 4.144 4.550 0.094 0.000 0.276 809 Y C 1.192 177.226 175.900 0.225 0.000 1.127 809 Y CA 4.787 63.002 58.100 0.192 0.000 1.104 809 Y CB -0.096 38.486 38.460 0.203 0.000 0.983 809 Y HN -0.219 8.383 8.280 0.537 0.000 0.483 810 Y N -1.753 118.737 120.300 0.316 0.000 2.256 810 Y HA -0.460 4.221 4.550 0.218 0.000 0.288 810 Y C 1.706 177.698 175.900 0.153 0.000 1.155 810 Y CA 3.548 61.771 58.100 0.205 0.000 1.203 810 Y CB -0.426 38.120 38.460 0.143 0.000 0.980 810 Y HN 0.507 9.132 8.280 0.575 0.000 0.530 811 K N -0.998 119.488 120.400 0.143 0.000 1.973 811 K HA -0.388 3.906 4.320 -0.042 0.000 0.212 811 K C 2.194 178.791 176.600 -0.004 0.000 1.047 811 K CA 3.497 59.804 56.287 0.033 0.000 0.937 811 K CB -0.245 32.331 32.500 0.127 0.000 0.721 811 K HN 0.008 8.414 8.250 0.291 0.019 0.440 812 C N -0.756 118.583 119.300 0.065 0.000 2.367 812 C HA -0.339 4.177 4.460 0.094 0.000 0.276 812 C C 2.249 177.319 174.990 0.135 0.000 1.195 812 C CA 4.103 63.167 59.018 0.076 0.000 1.756 812 C CB -1.178 26.527 27.740 -0.058 0.000 2.046 812 C HN 0.244 8.421 8.230 0.101 0.114 0.453 813 A N -1.832 121.119 122.820 0.218 0.000 1.948 813 A HA -0.415 4.190 4.320 0.476 0.000 0.220 813 A C 2.033 179.474 177.584 -0.238 0.000 1.177 813 A CA 3.427 55.584 52.037 0.199 0.000 0.636 813 A CB -1.057 18.064 19.000 0.201 0.000 0.815 813 A HN -0.000 8.281 8.150 0.218 0.000 0.449 814 N N -1.062 117.460 118.700 -0.297 0.000 2.039 814 N HA -0.272 4.204 4.740 -0.441 0.000 0.193 814 N C 2.244 177.604 175.510 -0.250 0.000 1.044 814 N CA 2.812 55.641 53.050 -0.369 0.000 0.847 814 N CB -0.169 38.092 38.487 -0.377 0.000 1.030 814 N HN -0.686 7.421 8.380 -0.258 0.118 0.422 815 I N 0.461 120.972 120.570 -0.098 0.000 2.052 815 I HA -0.562 3.637 4.170 0.048 0.000 0.235 815 I C 1.829 177.975 176.117 0.049 0.000 1.046 815 I CA 4.330 65.655 61.300 0.042 0.000 1.308 815 I CB -0.126 37.950 38.000 0.126 0.000 1.031 815 I HN 0.444 8.494 8.210 -0.081 0.112 0.395 816 L N -0.683 120.599 121.223 0.099 0.000 2.021 816 L HA -0.406 3.958 4.340 0.041 0.000 0.215 816 L C 1.892 178.660 176.870 -0.169 0.000 1.074 816 L CA 3.464 58.362 54.840 0.096 0.000 0.760 816 L CB -0.524 41.750 42.059 0.358 0.000 0.889 816 L HN 0.244 8.472 8.230 0.154 0.095 0.433 817 E N -1.469 118.187 120.200 -0.907 0.000 2.058 817 E HA -0.525 2.806 4.350 -1.697 0.000 0.194 817 E C 1.975 178.392 176.600 -0.306 0.000 0.997 817 E CA 3.534 59.166 56.400 -1.280 0.000 0.801 817 E CB -0.320 28.476 29.700 -1.508 0.000 0.746 817 E HN -0.259 7.467 8.360 -0.877 0.108 0.450 818 K N -1.131 119.120 120.400 -0.248 0.000 2.103 818 K HA -0.317 3.899 4.320 -0.174 0.000 0.207 818 K C 2.216 178.845 176.600 0.048 0.000 1.048 818 K CA 3.122 59.349 56.287 -0.099 0.000 0.930 818 K CB -0.144 32.312 32.500 -0.074 0.000 0.716 818 K HN -0.120 7.877 8.250 -0.307 0.069 0.444 819 F N 1.200 121.088 119.950 -0.104 0.000 2.234 819 F HA -0.242 4.231 4.527 -0.090 0.000 0.299 819 F C 1.885 177.707 175.800 0.036 0.000 1.087 819 F CA 3.153 61.066 58.000 -0.144 0.000 1.340 819 F CB 0.231 38.847 39.000 -0.640 0.000 1.031 819 F HN 0.218 8.386 8.300 0.120 0.205 0.500 820 F N 1.576 121.574 119.950 0.080 0.000 2.075 820 F HA -0.480 4.117 4.527 0.117 0.000 0.297 820 F C 1.072 176.929 175.800 0.094 0.000 1.113 820 F CA 2.751 60.827 58.000 0.126 0.000 1.218 820 F CB -0.279 38.885 39.000 0.272 0.000 0.984 820 F HN 0.536 8.841 8.300 0.374 0.219 0.472 821 F N -1.110 118.728 119.950 -0.188 0.000 2.087 821 F HA -0.581 3.718 4.527 -0.380 0.000 0.299 821 F C 1.944 177.572 175.800 -0.287 0.000 1.100 821 F CA 4.411 62.245 58.000 -0.277 0.000 1.226 821 F CB -0.263 38.659 39.000 -0.129 0.000 0.983 821 F HN 0.037 8.642 8.300 0.508 0.000 0.479 822 S N -2.633 113.019 115.700 -0.081 0.000 2.383 822 S HA -0.409 3.989 4.470 -0.120 0.000 0.229 822 S C 1.557 175.985 174.600 -0.286 0.000 1.030 822 S CA 3.320 61.404 58.200 -0.193 0.000 1.002 822 S CB -0.454 62.588 63.200 -0.264 0.000 0.829 822 S HN -0.283 8.018 8.310 -0.015 0.000 0.467 823 K N 0.170 120.351 120.400 -0.365 0.000 2.186 823 K HA -0.050 4.115 4.320 -0.258 0.000 0.202 823 K C 2.464 178.894 176.600 -0.283 0.000 1.052 823 K CA 0.647 56.758 56.287 -0.294 0.000 0.965 823 K CB -0.318 32.055 32.500 -0.211 0.000 0.746 823 K HN -0.468 7.426 8.250 -0.381 0.126 0.457 824 I N 1.616 121.910 120.570 -0.461 0.000 2.127 824 I HA -0.451 3.514 4.170 -0.342 0.000 0.241 824 I C 1.874 177.816 176.117 -0.292 0.000 1.075 824 I CA 2.721 63.749 61.300 -0.453 0.000 1.334 824 I CB -1.295 36.263 38.000 -0.737 0.000 1.040 824 I HN 0.701 8.364 8.210 -0.562 0.210 0.405 825 K N -0.170 120.062 120.400 -0.279 0.000 2.286 825 K HA -0.331 3.879 4.320 -0.184 0.000 0.203 825 K C 1.546 178.058 176.600 -0.145 0.000 1.045 825 K CA 2.447 58.620 56.287 -0.189 0.000 0.935 825 K CB -0.440 31.967 32.500 -0.156 0.000 0.737 825 K HN -0.379 7.679 8.250 -0.319 0.000 0.460 826 E N -3.060 117.051 120.200 -0.149 0.000 2.274 826 E HA -0.147 4.146 4.350 -0.095 0.000 0.194 826 E C 1.286 177.820 176.600 -0.110 0.000 0.996 826 E CA 1.860 58.192 56.400 -0.113 0.000 0.840 826 E CB 0.080 29.716 29.700 -0.107 0.000 0.772 826 E HN -0.457 7.616 8.360 -0.180 0.179 0.491 827 A N -3.229 119.511 122.820 -0.133 0.000 2.063 827 A HA 0.189 4.437 4.320 -0.119 0.000 0.211 827 A C -0.130 177.385 177.584 -0.115 0.000 1.177 827 A CA 0.267 52.224 52.037 -0.132 0.000 0.759 827 A CB 1.513 20.406 19.000 -0.178 0.000 0.857 827 A HN 0.379 8.248 8.150 -0.156 0.187 0.468 828 G N -2.381 106.346 108.800 -0.120 0.000 2.165 828 G HA2 -0.231 3.666 3.960 -0.104 0.000 0.226 828 G HA3 -0.231 3.680 3.960 -0.082 0.000 0.226 828 G C -0.288 174.556 174.900 -0.094 0.000 1.035 828 G CA 0.313 45.353 45.100 -0.100 0.000 0.744 828 G HN -0.108 8.009 8.290 -0.143 0.087 0.501 829 L N -3.530 117.625 121.223 -0.112 0.000 2.253 829 L HA -0.104 4.212 4.340 -0.040 0.000 0.205 829 L C 1.245 178.052 176.870 -0.105 0.000 1.078 829 L CA 1.756 56.554 54.840 -0.070 0.000 0.805 829 L CB 0.156 42.211 42.059 -0.007 0.000 0.963 829 L HN -0.942 7.201 8.230 -0.146 0.000 0.459 830 I N -4.554 115.896 120.570 -0.199 0.000 2.928 830 I HA -0.254 3.796 4.170 -0.200 0.000 0.266 830 I C 0.251 176.293 176.117 -0.124 0.000 1.234 830 I CA 1.095 62.259 61.300 -0.228 0.000 1.483 830 I CB 0.140 37.879 38.000 -0.435 0.000 1.097 830 I HN -0.381 7.684 8.210 -0.242 0.000 0.455 831 D N -0.386 119.952 120.400 -0.103 0.000 2.319 831 D HA -0.148 4.457 4.640 -0.059 0.000 0.235 831 D C -0.187 176.089 176.300 -0.040 0.000 1.304 831 D CA 1.157 55.119 54.000 -0.064 0.000 0.894 831 D CB 0.995 41.760 40.800 -0.059 0.000 1.183 831 D HN -0.610 7.651 8.370 -0.119 0.037 0.472 832 K N 0.000 120.384 120.400 -0.026 0.000 2.780 832 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 832 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 832 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 832 K HN 0.000 8.234 8.250 -0.027 0.000 0.543