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 2klq_1_A DATA FIRST_RESID 708 DATA SEQUENCE APKASLRLGF SEYSRISNLI VLHLRKVEEE EDESALKRSE LVNWYLKEIE DATA SEQUENCE SEIDSEEELI NKKRIIEKVI HRLTHYDHVL IELTQAGLKG STEGSESYEE DATA SEQUENCE DPYLVVNPNY LLED 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 708 A HA 0.000 4.327 4.320 0.011 0.000 0.244 708 A C 0.000 177.596 177.584 0.021 0.000 1.274 708 A CA 0.000 52.044 52.037 0.012 0.000 0.836 708 A CB 0.000 19.004 19.000 0.006 0.000 0.831 709 P HA 0.005 4.443 4.420 0.031 0.000 0.219 709 P C -0.969 176.359 177.300 0.047 0.000 1.150 709 P CA 0.788 63.908 63.100 0.032 0.000 0.814 709 P CB 0.468 32.185 31.700 0.030 0.000 0.787 710 K N -4.038 116.391 120.400 0.049 0.000 2.703 710 K HA 0.077 4.442 4.320 0.075 0.000 0.285 710 K C -1.894 174.737 176.600 0.051 0.000 1.014 710 K CA -0.533 55.797 56.287 0.073 0.000 0.858 710 K CB 0.707 33.274 32.500 0.111 0.000 1.467 710 K HN -0.909 7.345 8.250 0.038 0.019 0.383 711 A N 0.555 123.398 122.820 0.037 0.000 2.014 711 A HA 0.054 4.376 4.320 0.003 0.000 0.210 711 A C -0.482 177.122 177.584 0.033 0.000 1.188 711 A CA 0.625 52.661 52.037 -0.001 0.000 0.731 711 A CB 0.148 19.105 19.000 -0.070 0.000 0.858 711 A HN 0.307 8.482 8.150 0.042 0.000 0.464 712 S N -1.422 114.347 115.700 0.116 0.000 3.551 712 S HA -0.165 4.615 4.470 0.516 0.000 0.547 712 S C -1.297 173.410 174.600 0.178 0.000 0.699 712 S CA 0.001 58.350 58.200 0.249 0.000 1.399 712 S CB -0.142 63.153 63.200 0.159 0.000 0.922 712 S HN -0.309 8.083 8.310 0.137 0.000 0.818 713 L N 1.816 123.144 121.223 0.174 0.000 2.515 713 L HA -0.062 4.245 4.340 -0.055 0.000 0.281 713 L C 0.081 177.065 176.870 0.190 0.000 1.131 713 L CA -0.389 54.463 54.840 0.020 0.000 0.905 713 L CB -0.931 40.937 42.059 -0.319 0.000 1.246 713 L HN 0.086 8.495 8.230 0.298 0.000 0.463 714 R N 5.734 126.292 120.500 0.096 0.000 2.540 714 R HA -0.172 4.235 4.340 0.110 0.000 0.317 714 R C -0.875 175.475 176.300 0.083 0.000 1.233 714 R CA 1.254 57.406 56.100 0.087 0.000 1.003 714 R CB -0.969 29.361 30.300 0.049 0.000 1.034 714 R HN 0.433 8.733 8.270 0.050 0.000 0.483 715 L N 2.765 124.059 121.223 0.119 0.000 1.517 715 L HA 0.065 4.456 4.340 0.086 0.000 0.157 715 L C -1.238 175.718 176.870 0.143 0.000 1.307 715 L CA 0.584 55.495 54.840 0.118 0.000 1.278 715 L CB 1.526 43.662 42.059 0.127 0.000 2.582 715 L HN -0.045 8.269 8.230 0.140 0.000 0.484 716 G N 0.741 109.667 108.800 0.209 0.000 3.448 716 G HA2 -0.238 3.774 3.960 0.087 0.000 0.685 716 G HA3 -0.238 3.779 3.960 0.096 0.000 0.685 716 G C -1.683 173.386 174.900 0.281 0.000 1.151 716 G CA -0.388 44.807 45.100 0.159 0.000 1.023 716 G HN -0.537 7.922 8.290 0.281 0.000 0.499 717 F N -0.014 120.023 119.950 0.145 0.000 2.791 717 F HA 0.449 5.247 4.527 0.452 0.000 0.316 717 F C -0.736 175.174 175.800 0.184 0.000 1.134 717 F CA -1.691 56.469 58.000 0.267 0.000 1.222 717 F CB 0.596 39.721 39.000 0.208 0.000 1.034 717 F HN -0.218 7.977 8.300 -0.176 0.000 0.516 718 S N 3.009 118.613 115.700 -0.161 0.000 2.399 718 S HA -0.370 3.962 4.470 -0.231 0.000 0.231 718 S C 1.566 176.153 174.600 -0.022 0.000 1.022 718 S CA 3.250 61.358 58.200 -0.152 0.000 0.983 718 S CB -0.575 62.534 63.200 -0.152 0.000 0.803 718 S HN 0.162 8.373 8.310 -0.164 0.000 0.480 719 E N -0.428 119.757 120.200 -0.024 0.000 2.031 719 E HA -0.316 3.994 4.350 -0.066 0.000 0.193 719 E C 1.954 178.509 176.600 -0.075 0.000 0.994 719 E CA 3.322 59.663 56.400 -0.098 0.000 0.800 719 E CB -0.616 28.934 29.700 -0.250 0.000 0.752 719 E HN 0.356 8.693 8.360 -0.017 0.013 0.447 720 Y N -2.673 117.690 120.300 0.105 0.000 2.274 720 Y HA -0.298 4.287 4.550 0.058 0.000 0.290 720 Y C 2.195 178.160 175.900 0.107 0.000 1.145 720 Y CA 3.662 61.829 58.100 0.111 0.000 1.203 720 Y CB -0.380 38.180 38.460 0.166 0.000 0.984 720 Y HN -0.096 8.184 8.280 0.121 0.073 0.533 721 S N -0.887 114.987 115.700 0.291 0.000 2.383 721 S HA -0.270 4.340 4.470 0.232 0.000 0.227 721 S C 2.233 176.890 174.600 0.094 0.000 1.026 721 S CA 3.252 61.571 58.200 0.199 0.000 0.981 721 S CB -0.367 62.919 63.200 0.143 0.000 0.818 721 S HN 0.372 8.768 8.310 0.309 0.100 0.472 722 R N 0.741 121.284 120.500 0.071 0.000 2.092 722 R HA -0.258 4.128 4.340 0.076 0.000 0.231 722 R C 2.838 179.159 176.300 0.036 0.000 1.119 722 R CA 2.392 58.539 56.100 0.077 0.000 0.970 722 R CB -0.624 29.736 30.300 0.099 0.000 0.864 722 R HN -0.102 8.125 8.270 0.067 0.084 0.440 723 I N 0.443 120.996 120.570 -0.028 0.000 2.252 723 I HA -0.346 3.523 4.170 -0.501 0.000 0.245 723 I C 1.840 177.813 176.117 -0.240 0.000 1.102 723 I CA 2.709 63.869 61.300 -0.234 0.000 1.385 723 I CB -0.394 37.503 38.000 -0.172 0.000 1.064 723 I HN -0.037 8.183 8.210 0.018 0.000 0.414 724 S N 0.220 115.847 115.700 -0.121 0.000 2.382 724 S HA -0.411 3.866 4.470 -0.321 0.000 0.228 724 S C 2.066 176.609 174.600 -0.095 0.000 1.027 724 S CA 4.247 62.355 58.200 -0.155 0.000 0.991 724 S CB -0.586 62.597 63.200 -0.029 0.000 0.823 724 S HN 0.472 8.653 8.310 -0.024 0.115 0.469 725 N N 1.765 120.446 118.700 -0.033 0.000 2.120 725 N HA -0.210 4.547 4.740 0.028 0.000 0.188 725 N C 1.835 177.349 175.510 0.006 0.000 1.024 725 N CA 2.815 55.873 53.050 0.013 0.000 0.852 725 N CB -0.090 38.428 38.487 0.050 0.000 1.003 725 N HN 0.051 8.228 8.380 -0.013 0.195 0.424 726 L N 0.456 121.632 121.223 -0.078 0.000 2.012 726 L HA -0.301 4.088 4.340 0.082 0.000 0.210 726 L C 1.334 178.176 176.870 -0.046 0.000 1.073 726 L CA 3.471 58.238 54.840 -0.121 0.000 0.748 726 L CB -0.758 40.894 42.059 -0.677 0.000 0.891 726 L HN -0.315 7.765 8.230 -0.128 0.073 0.431 727 I N -1.100 119.383 120.570 -0.144 0.000 2.179 727 I HA -0.436 3.709 4.170 -0.042 0.000 0.242 727 I C 2.380 178.510 176.117 0.022 0.000 1.088 727 I CA 3.131 64.376 61.300 -0.092 0.000 1.357 727 I CB -1.545 36.297 38.000 -0.263 0.000 1.051 727 I HN 0.009 8.007 8.210 -0.226 0.076 0.409 728 V N 0.395 120.314 119.914 0.009 0.000 2.427 728 V HA -0.401 3.751 4.120 0.054 0.000 0.248 728 V C 2.104 178.243 176.094 0.076 0.000 1.051 728 V CA 3.693 66.021 62.300 0.048 0.000 1.048 728 V CB -0.421 31.428 31.823 0.044 0.000 0.666 728 V HN -0.050 8.121 8.190 -0.032 0.000 0.456 729 L N -0.515 120.769 121.223 0.102 0.000 2.017 729 L HA -0.549 3.842 4.340 0.084 0.000 0.208 729 L C 1.731 178.693 176.870 0.153 0.000 1.073 729 L CA 3.747 58.663 54.840 0.127 0.000 0.745 729 L CB -0.633 41.528 42.059 0.169 0.000 0.894 729 L HN 0.455 8.628 8.230 0.091 0.112 0.432 730 H N -0.293 118.865 119.070 0.146 0.000 2.290 730 H HA -0.425 4.189 4.556 0.097 0.000 0.298 730 H C 2.048 177.417 175.328 0.070 0.000 1.087 730 H CA 3.955 60.096 56.048 0.154 0.000 1.291 730 H CB 0.859 30.811 29.762 0.318 0.000 1.369 730 H HN 0.133 8.620 8.280 0.345 0.000 0.492 731 L N -1.231 120.051 121.223 0.098 0.000 2.017 731 L HA -0.304 4.006 4.340 -0.051 0.000 0.208 731 L C 1.922 178.775 176.870 -0.029 0.000 1.073 731 L CA 3.261 58.109 54.840 0.013 0.000 0.745 731 L CB -0.681 41.423 42.059 0.075 0.000 0.894 731 L HN -0.100 8.251 8.230 0.202 0.000 0.432 732 R N -2.930 117.571 120.500 0.001 0.000 2.096 732 R HA -0.251 4.346 4.340 -0.006 -0.260 0.235 732 R C 2.776 179.053 176.300 -0.039 0.000 1.127 732 R CA 2.747 58.843 56.100 -0.008 0.000 0.968 732 R CB -0.696 29.611 30.300 0.012 0.000 0.861 732 R HN 0.293 8.473 8.270 0.033 0.109 0.440 733 K N -0.007 120.354 120.400 -0.065 0.000 2.007 733 K HA -0.226 4.053 4.320 -0.068 0.000 0.206 733 K C 2.346 178.867 176.600 -0.132 0.000 1.047 733 K CA 3.034 59.263 56.287 -0.096 0.000 0.937 733 K CB 0.089 32.518 32.500 -0.119 0.000 0.718 733 K HN -0.438 7.769 8.250 -0.054 0.011 0.438 734 V N -0.175 119.615 119.914 -0.207 0.000 2.407 734 V HA -0.544 3.456 4.120 -0.200 0.000 0.248 734 V C 1.835 177.859 176.094 -0.117 0.000 1.055 734 V CA 4.643 66.814 62.300 -0.214 0.000 1.049 734 V CB -0.246 31.371 31.823 -0.344 0.000 0.662 734 V HN 0.269 8.305 8.190 -0.257 0.000 0.455 735 E N -1.903 118.246 120.200 -0.084 0.000 2.204 735 E HA -0.273 4.173 4.350 -0.044 -0.122 0.194 735 E C 1.231 177.806 176.600 -0.041 0.000 0.989 735 E CA 2.044 58.416 56.400 -0.047 0.000 0.824 735 E CB -0.607 29.077 29.700 -0.026 0.000 0.756 735 E HN 0.396 8.599 8.360 -0.088 0.104 0.477 736 E N -0.928 119.244 120.200 -0.047 0.000 2.122 736 E HA -0.134 4.199 4.350 -0.028 0.000 0.190 736 E C 1.596 178.170 176.600 -0.043 0.000 0.977 736 E CA 1.739 58.117 56.400 -0.038 0.000 0.820 736 E CB 0.285 29.964 29.700 -0.035 0.000 0.770 736 E HN -0.592 7.605 8.360 -0.058 0.129 0.462 737 E N -2.088 118.076 120.200 -0.059 0.000 2.051 737 E HA -0.149 4.171 4.350 -0.050 0.000 0.189 737 E C 1.424 177.992 176.600 -0.053 0.000 0.979 737 E CA 2.441 58.805 56.400 -0.060 0.000 0.803 737 E CB 0.878 30.529 29.700 -0.082 0.000 0.761 737 E HN 0.033 8.246 8.360 -0.073 0.104 0.451 738 E N -3.773 116.392 120.200 -0.059 0.000 3.312 738 E HA 0.096 4.422 4.350 -0.039 0.000 0.178 738 E C 0.532 177.110 176.600 -0.037 0.000 1.204 738 E CA 0.383 56.755 56.400 -0.048 0.000 1.335 738 E CB 2.577 32.243 29.700 -0.057 0.000 1.680 738 E HN -0.042 8.154 8.360 -0.071 0.122 0.503 739 D N -2.729 117.646 120.400 -0.041 0.000 2.614 739 D HA 0.082 4.710 4.640 -0.020 0.000 0.129 739 D C -1.603 174.683 176.300 -0.023 0.000 1.441 739 D CA 1.159 55.143 54.000 -0.026 0.000 1.519 739 D CB 2.040 42.829 40.800 -0.018 0.000 1.929 739 D HN -0.207 8.129 8.370 -0.057 0.000 0.204 740 E N -1.031 119.156 120.200 -0.021 0.000 3.152 740 E HA 0.238 4.578 4.350 -0.017 0.000 0.320 740 E C -0.766 175.841 176.600 0.011 0.000 1.108 740 E CA -0.168 56.229 56.400 -0.007 0.000 1.032 740 E CB 0.624 30.329 29.700 0.008 0.000 1.351 740 E HN 0.076 8.423 8.360 -0.022 0.000 0.391 741 S N 2.021 117.713 115.700 -0.014 0.000 2.557 741 S HA -0.495 3.936 4.470 -0.065 0.000 0.240 741 S C 0.019 174.667 174.600 0.080 0.000 1.210 741 S CA 2.497 60.724 58.200 0.046 0.000 2.526 741 S CB -0.388 62.914 63.200 0.170 0.000 1.373 741 S HN 0.445 8.718 8.310 -0.063 0.000 0.497 742 A N 0.574 123.437 122.820 0.071 0.000 6.115 742 A HA -0.414 4.126 4.320 0.073 -0.176 0.360 742 A C -0.369 177.237 177.584 0.037 0.000 1.861 742 A CA 1.680 53.750 52.037 0.055 0.000 1.013 742 A CB -0.110 18.903 19.000 0.022 0.000 1.278 742 A HN 0.247 8.336 8.150 0.065 0.101 0.460 743 L N -3.896 117.291 121.223 -0.060 0.000 7.855 743 L HA -0.372 3.515 4.340 -0.755 0.000 0.097 743 L C 0.236 177.068 176.870 -0.063 0.000 1.202 743 L CA 0.456 55.128 54.840 -0.280 0.000 1.379 743 L CB -0.619 41.306 42.059 -0.225 0.000 2.900 743 L HN 0.200 8.416 8.230 -0.024 0.000 1.196 744 K N 0.558 120.920 120.400 -0.065 0.000 2.336 744 K HA -0.095 4.347 4.320 0.203 0.000 0.290 744 K C 1.591 178.236 176.600 0.075 0.000 1.067 744 K CA -0.480 55.858 56.287 0.085 0.000 0.962 744 K CB -0.529 32.014 32.500 0.071 0.000 1.008 744 K HN 0.289 8.453 8.250 -0.145 0.000 0.467 745 R N 8.500 129.052 120.500 0.087 0.000 2.117 745 R HA -0.445 3.916 4.340 0.034 0.000 0.243 745 R C 1.004 177.310 176.300 0.011 0.000 1.143 745 R CA 3.326 59.453 56.100 0.046 0.000 0.968 745 R CB -0.855 29.477 30.300 0.054 0.000 0.863 745 R HN 0.274 8.618 8.270 0.123 0.000 0.444 746 S N -0.499 115.220 115.700 0.031 0.000 2.419 746 S HA -0.241 4.229 4.470 0.000 0.000 0.233 746 S C 1.750 176.351 174.600 0.002 0.000 1.016 746 S CA 3.209 61.418 58.200 0.015 0.000 0.974 746 S CB -0.791 62.432 63.200 0.037 0.000 0.786 746 S HN 0.061 8.386 8.310 0.057 0.019 0.492 747 E N 2.035 122.255 120.200 0.033 0.000 2.150 747 E HA -0.242 4.159 4.350 0.085 0.000 0.193 747 E C 1.775 178.409 176.600 0.057 0.000 0.985 747 E CA 2.775 59.225 56.400 0.084 0.000 0.814 747 E CB -0.325 29.451 29.700 0.126 0.000 0.752 747 E HN -0.486 7.759 8.360 0.045 0.142 0.466 748 L N -1.908 119.261 121.223 -0.090 0.000 2.046 748 L HA -0.290 3.773 4.340 -0.463 0.000 0.208 748 L C 2.236 178.718 176.870 -0.646 0.000 1.077 748 L CA 3.491 58.083 54.840 -0.413 0.000 0.747 748 L CB -0.396 41.455 42.059 -0.345 0.000 0.896 748 L HN -0.587 7.490 8.230 -0.052 0.122 0.432 749 V N -0.940 118.786 119.914 -0.313 0.000 2.358 749 V HA -0.589 3.402 4.120 -0.214 0.000 0.246 749 V C 1.588 177.577 176.094 -0.175 0.000 1.047 749 V CA 4.528 66.703 62.300 -0.209 0.000 1.035 749 V CB -0.550 31.218 31.823 -0.092 0.000 0.658 749 V HN -0.695 7.375 8.190 -0.199 0.000 0.452 750 N N 0.159 118.790 118.700 -0.115 0.000 2.007 750 N HA -0.338 4.393 4.740 -0.014 0.000 0.197 750 N C 2.184 177.704 175.510 0.016 0.000 1.050 750 N CA 3.196 56.234 53.050 -0.020 0.000 0.856 750 N CB -0.073 38.444 38.487 0.050 0.000 1.050 750 N HN -0.063 8.189 8.380 -0.102 0.067 0.423 751 W N -1.921 119.396 121.300 0.028 0.000 2.467 751 W HA -0.329 4.343 4.660 0.021 0.000 0.275 751 W C 1.232 177.795 176.519 0.072 0.000 1.239 751 W CA 1.687 59.054 57.345 0.035 0.000 1.266 751 W CB -1.055 28.424 29.460 0.031 0.000 1.112 751 W HN 0.260 8.467 8.180 0.045 0.000 0.576 752 Y N 3.241 123.070 120.300 -0.786 0.000 2.181 752 Y HA -0.486 3.570 4.550 -0.823 0.000 0.288 752 Y C 1.601 177.343 175.900 -0.264 0.000 1.146 752 Y CA 3.665 61.331 58.100 -0.722 0.000 1.164 752 Y CB -0.154 37.838 38.460 -0.781 0.000 0.982 752 Y HN -0.608 7.091 8.280 -0.785 0.110 0.515 753 L N -2.414 118.670 121.223 -0.233 0.000 2.093 753 L HA -0.487 3.647 4.340 -0.343 0.000 0.208 753 L C 2.373 179.157 176.870 -0.143 0.000 1.085 753 L CA 2.930 57.637 54.840 -0.221 0.000 0.755 753 L CB -0.519 41.473 42.059 -0.112 0.000 0.904 753 L HN 0.402 8.545 8.230 -0.146 0.000 0.435 754 K N -3.439 116.935 120.400 -0.043 0.000 2.209 754 K HA -0.144 4.464 4.320 0.001 -0.287 0.204 754 K C 1.865 178.481 176.600 0.026 0.000 1.048 754 K CA 1.755 58.056 56.287 0.024 0.000 0.940 754 K CB -0.689 31.875 32.500 0.108 0.000 0.729 754 K HN -0.442 7.711 8.250 -0.021 0.084 0.451 755 E N -2.435 117.778 120.200 0.023 0.000 2.075 755 E HA -0.063 4.323 4.350 0.059 0.000 0.190 755 E C 2.249 178.796 176.600 -0.088 0.000 0.969 755 E CA 2.120 58.538 56.400 0.031 0.000 0.815 755 E CB 0.568 30.371 29.700 0.172 0.000 0.776 755 E HN -0.504 7.696 8.360 -0.004 0.158 0.457 756 I N -3.098 117.319 120.570 -0.256 0.000 3.176 756 I HA -0.066 3.986 4.170 -0.198 0.000 0.275 756 I C 1.585 177.593 176.117 -0.182 0.000 1.298 756 I CA 1.047 62.176 61.300 -0.285 0.000 1.445 756 I CB -0.877 36.801 38.000 -0.536 0.000 1.075 756 I HN 0.088 8.072 8.210 -0.376 0.000 0.482 757 E N 1.288 121.405 120.200 -0.139 0.000 2.265 757 E HA -0.335 3.954 4.350 -0.102 0.000 0.196 757 E C 1.747 178.309 176.600 -0.064 0.000 0.996 757 E CA 2.667 59.012 56.400 -0.092 0.000 0.832 757 E CB -1.280 28.381 29.700 -0.065 0.000 0.756 757 E HN -0.121 8.079 8.360 -0.140 0.075 0.491 758 S N -0.806 114.861 115.700 -0.055 0.000 2.461 758 S HA -0.153 4.299 4.470 -0.030 0.000 0.228 758 S C 0.903 175.479 174.600 -0.040 0.000 1.005 758 S CA 2.077 60.255 58.200 -0.037 0.000 0.942 758 S CB 0.244 63.431 63.200 -0.022 0.000 0.776 758 S HN -0.612 7.623 8.310 -0.062 0.038 0.514 759 E N -1.866 118.300 120.200 -0.056 0.000 2.472 759 E HA 0.001 4.329 4.350 -0.038 0.000 0.196 759 E C 0.047 176.614 176.600 -0.054 0.000 1.033 759 E CA -0.389 55.981 56.400 -0.051 0.000 0.886 759 E CB 0.218 29.885 29.700 -0.056 0.000 0.944 759 E HN -0.415 7.735 8.360 -0.076 0.164 0.492 760 I N 1.337 121.870 120.570 -0.062 0.000 2.578 760 I HA -0.231 3.902 4.170 -0.061 0.000 0.286 760 I C -0.301 175.791 176.117 -0.042 0.000 1.126 760 I CA -0.260 61.005 61.300 -0.058 0.000 1.380 760 I CB -1.879 36.083 38.000 -0.064 0.000 1.408 760 I HN -0.882 7.114 8.210 -0.066 0.174 0.532 761 D N 8.073 128.450 120.400 -0.038 0.000 2.183 761 D HA -0.089 4.534 4.640 -0.027 0.000 0.205 761 D C -0.048 176.236 176.300 -0.027 0.000 0.962 761 D CA 1.309 55.292 54.000 -0.029 0.000 0.849 761 D CB 0.899 41.683 40.800 -0.026 0.000 0.978 761 D HN 0.243 8.588 8.370 -0.041 0.000 0.488 762 S N -3.080 112.602 115.700 -0.030 0.000 2.579 762 S HA 0.074 4.529 4.470 -0.024 0.000 0.272 762 S C -0.735 173.846 174.600 -0.031 0.000 1.141 762 S CA -0.790 57.394 58.200 -0.027 0.000 0.843 762 S CB 2.448 65.634 63.200 -0.024 0.000 1.122 762 S HN -0.607 7.682 8.310 -0.035 0.000 0.468 763 E N 3.021 123.204 120.200 -0.028 0.000 2.130 763 E HA -0.393 3.938 4.350 -0.032 0.000 0.196 763 E C 1.317 177.898 176.600 -0.032 0.000 0.998 763 E CA 3.519 59.902 56.400 -0.029 0.000 0.806 763 E CB 0.006 29.693 29.700 -0.023 0.000 0.738 763 E HN 0.455 8.801 8.360 -0.024 0.000 0.459 764 E N -2.208 117.974 120.200 -0.029 0.000 2.118 764 E HA -0.332 4.001 4.350 -0.028 0.000 0.195 764 E C 2.559 179.136 176.600 -0.038 0.000 0.992 764 E CA 3.074 59.456 56.400 -0.030 0.000 0.804 764 E CB -0.538 29.147 29.700 -0.025 0.000 0.741 764 E HN 0.434 8.758 8.360 -0.026 0.020 0.458 765 E N -1.004 119.171 120.200 -0.042 0.000 2.072 765 E HA -0.249 4.069 4.350 -0.053 0.000 0.191 765 E C 2.338 178.899 176.600 -0.064 0.000 0.985 765 E CA 2.695 59.063 56.400 -0.053 0.000 0.801 765 E CB -0.650 29.018 29.700 -0.054 0.000 0.750 765 E HN -0.288 7.932 8.360 -0.039 0.118 0.452 766 L N 0.367 121.553 121.223 -0.061 0.000 2.005 766 L HA -0.227 4.059 4.340 -0.089 0.000 0.207 766 L C 1.806 178.640 176.870 -0.059 0.000 1.072 766 L CA 2.867 57.666 54.840 -0.069 0.000 0.744 766 L CB -0.254 41.769 42.059 -0.059 0.000 0.895 766 L HN -0.906 7.205 8.230 -0.053 0.088 0.433 767 I N -1.690 118.852 120.570 -0.046 0.000 2.208 767 I HA -0.705 3.444 4.170 -0.035 0.000 0.245 767 I C 1.767 177.858 176.117 -0.042 0.000 1.097 767 I CA 4.634 65.911 61.300 -0.038 0.000 1.363 767 I CB -0.694 37.288 38.000 -0.030 0.000 1.051 767 I HN 0.343 8.527 8.210 -0.043 0.000 0.413 768 N N -0.587 118.084 118.700 -0.049 0.000 2.058 768 N HA -0.403 4.303 4.740 -0.056 0.000 0.191 768 N C 1.748 177.215 175.510 -0.071 0.000 1.037 768 N CA 3.691 56.704 53.050 -0.061 0.000 0.848 768 N CB -0.034 38.414 38.487 -0.065 0.000 1.021 768 N HN 0.037 8.280 8.380 -0.048 0.109 0.422 769 K N 0.079 120.439 120.400 -0.067 0.000 2.032 769 K HA -0.377 3.921 4.320 -0.037 0.000 0.209 769 K C 2.281 178.873 176.600 -0.013 0.000 1.048 769 K CA 3.109 59.367 56.287 -0.047 0.000 0.927 769 K CB -0.273 32.170 32.500 -0.095 0.000 0.712 769 K HN -0.043 8.165 8.250 -0.070 0.000 0.441 770 K N -1.752 118.630 120.400 -0.030 0.000 2.032 770 K HA -0.378 3.941 4.320 -0.000 0.000 0.209 770 K C 2.687 179.279 176.600 -0.013 0.000 1.048 770 K CA 3.667 59.944 56.287 -0.016 0.000 0.927 770 K CB -0.060 32.424 32.500 -0.027 0.000 0.712 770 K HN -0.006 8.215 8.250 -0.048 0.000 0.441 771 R N -2.301 118.185 120.500 -0.024 0.000 2.148 771 R HA -0.186 4.150 4.340 -0.006 0.000 0.223 771 R C 2.446 178.736 176.300 -0.018 0.000 1.088 771 R CA 2.783 58.872 56.100 -0.017 0.000 0.985 771 R CB -0.397 29.892 30.300 -0.020 0.000 0.880 771 R HN -0.185 8.065 8.270 -0.033 0.000 0.451 772 I N 1.120 121.651 120.570 -0.064 0.000 2.163 772 I HA -0.280 3.817 4.170 -0.123 0.000 0.240 772 I C 1.874 177.970 176.117 -0.034 0.000 1.081 772 I CA 1.961 63.183 61.300 -0.129 0.000 1.353 772 I CB -0.971 36.850 38.000 -0.299 0.000 1.054 772 I HN 0.314 8.467 8.210 -0.071 0.015 0.407 773 I N 0.431 120.987 120.570 -0.023 0.000 2.208 773 I HA -0.532 3.592 4.170 -0.077 0.000 0.245 773 I C 1.361 177.478 176.117 0.000 0.000 1.097 773 I CA 3.071 64.346 61.300 -0.040 0.000 1.363 773 I CB -0.137 37.836 38.000 -0.045 0.000 1.051 773 I HN 0.167 8.371 8.210 -0.010 0.000 0.413 774 E N -0.237 119.978 120.200 0.024 0.000 2.051 774 E HA -0.465 3.917 4.350 0.053 0.000 0.192 774 E C 2.233 178.906 176.600 0.122 0.000 0.991 774 E CA 3.755 60.188 56.400 0.056 0.000 0.799 774 E CB -0.271 29.448 29.700 0.033 0.000 0.748 774 E HN -0.308 8.056 8.360 0.012 0.004 0.449 775 K N -1.128 119.349 120.400 0.128 0.000 2.097 775 K HA -0.314 4.151 4.320 0.241 0.000 0.206 775 K C 2.603 179.347 176.600 0.241 0.000 1.049 775 K CA 3.300 59.712 56.287 0.208 0.000 0.933 775 K CB 0.060 32.688 32.500 0.213 0.000 0.717 775 K HN -0.240 7.885 8.250 0.086 0.177 0.442 776 V N 0.654 120.689 119.914 0.202 0.000 2.307 776 V HA -0.503 3.754 4.120 0.228 0.000 0.245 776 V C 1.861 178.063 176.094 0.180 0.000 1.045 776 V CA 4.575 66.989 62.300 0.190 0.000 1.024 776 V CB -0.056 31.833 31.823 0.110 0.000 0.651 776 V HN 0.130 8.417 8.190 0.162 0.000 0.449 777 I N -0.338 120.313 120.570 0.136 0.000 2.226 777 I HA -0.576 3.669 4.170 0.124 0.000 0.245 777 I C 1.984 178.233 176.117 0.220 0.000 1.100 777 I CA 4.193 65.576 61.300 0.140 0.000 1.374 777 I CB -0.383 37.669 38.000 0.087 0.000 1.057 777 I HN 0.015 8.286 8.210 0.102 0.000 0.413 778 H N 1.328 120.508 119.070 0.183 0.000 2.387 778 H HA -0.216 4.528 4.556 0.313 0.000 0.299 778 H C 1.920 177.483 175.328 0.393 0.000 1.090 778 H CA 3.662 59.866 56.048 0.261 0.000 1.332 778 H CB 0.170 30.028 29.762 0.160 0.000 1.386 778 H HN 0.369 8.728 8.280 0.309 0.107 0.516 779 R N -0.793 119.825 120.500 0.195 0.000 2.062 779 R HA -0.336 4.239 4.340 0.393 0.000 0.229 779 R C 2.187 178.656 176.300 0.280 0.000 1.128 779 R CA 3.727 59.968 56.100 0.236 0.000 0.960 779 R CB -0.024 30.328 30.300 0.085 0.000 0.855 779 R HN 0.067 8.291 8.270 0.254 0.198 0.432 780 L N -0.660 120.706 121.223 0.239 0.000 2.013 780 L HA -0.345 4.233 4.340 0.182 -0.128 0.212 780 L C 1.581 178.520 176.870 0.114 0.000 1.073 780 L CA 3.533 58.502 54.840 0.214 0.000 0.753 780 L CB -0.068 42.166 42.059 0.291 0.000 0.890 780 L HN 0.638 8.907 8.230 0.253 0.113 0.432 781 T N -5.181 109.425 114.554 0.087 0.000 2.995 781 T HA -0.170 4.138 4.350 -0.069 0.000 0.269 781 T C 1.101 175.661 174.700 -0.232 0.000 1.091 781 T CA 3.151 65.210 62.100 -0.068 0.000 1.128 781 T CB 0.116 68.933 68.868 -0.083 0.000 0.891 781 T HN -0.068 8.248 8.240 0.146 0.012 0.492 782 H N -0.240 118.784 119.070 -0.075 0.000 2.426 782 H HA 0.110 4.563 4.556 -0.170 0.000 0.286 782 H C 0.680 175.856 175.328 -0.254 0.000 0.990 782 H CA 2.878 58.781 56.048 -0.242 0.000 1.237 782 H CB 1.692 31.130 29.762 -0.540 0.000 1.466 782 H HN -0.565 7.642 8.280 0.148 0.162 0.525 783 Y N -1.660 118.666 120.300 0.044 0.000 2.284 783 Y HA -0.066 4.488 4.550 0.006 0.000 0.293 783 Y C 1.216 177.110 175.900 -0.009 0.000 1.140 783 Y CA 2.266 60.367 58.100 0.002 0.000 1.153 783 Y CB 0.538 38.982 38.460 -0.027 0.000 1.114 783 Y HN 0.508 8.902 8.280 0.380 0.114 0.521 784 D N -1.471 119.024 120.400 0.158 0.000 2.106 784 D HA -0.237 4.378 4.640 -0.043 0.000 0.191 784 D C 0.472 176.811 176.300 0.066 0.000 0.997 784 D CA 2.396 56.397 54.000 0.001 0.000 0.834 784 D CB 0.570 41.280 40.800 -0.151 0.000 0.956 784 D HN -0.545 7.957 8.370 0.220 0.000 0.448 785 H N -3.903 115.141 119.070 -0.043 0.000 2.936 785 H HA -0.368 4.157 4.556 -0.052 0.000 0.276 785 H C -0.573 174.730 175.328 -0.043 0.000 1.216 785 H CA 1.031 57.050 56.048 -0.049 0.000 1.132 785 H CB -1.999 27.732 29.762 -0.051 0.000 1.303 785 H HN -0.189 8.145 8.280 0.090 0.000 0.370 786 V N -9.267 110.603 119.914 -0.075 0.000 3.620 786 V HA -0.005 4.070 4.120 -0.075 0.000 0.286 786 V C -1.355 174.703 176.094 -0.060 0.000 1.288 786 V CA -0.770 61.487 62.300 -0.072 0.000 1.178 786 V CB 0.444 32.224 31.823 -0.072 0.000 0.986 786 V HN -0.606 7.515 8.190 -0.045 0.042 0.431 787 L N 2.059 123.205 121.223 -0.129 0.000 2.292 787 L HA 0.758 5.298 4.340 -0.031 -0.219 0.284 787 L C -0.717 176.047 176.870 -0.177 0.000 1.065 787 L CA -0.534 54.242 54.840 -0.107 0.000 0.806 787 L CB 1.571 43.567 42.059 -0.104 0.000 1.175 787 L HN -0.548 7.450 8.230 -0.186 0.120 0.431 788 I N 6.244 126.759 120.570 -0.092 0.000 2.433 788 I HA 0.247 4.336 4.170 -0.134 0.000 0.292 788 I C -1.794 174.298 176.117 -0.043 0.000 1.001 788 I CA -1.027 60.224 61.300 -0.083 0.000 1.119 788 I CB 1.960 39.935 38.000 -0.042 0.000 1.289 788 I HN 0.966 9.032 8.210 -0.042 0.119 0.438 789 E N 4.926 125.098 120.200 -0.047 0.000 2.390 789 E HA 0.506 4.982 4.350 0.001 -0.125 0.277 789 E C -2.173 174.413 176.600 -0.023 0.000 0.939 789 E CA -1.438 54.947 56.400 -0.024 0.000 0.769 789 E CB 3.293 32.971 29.700 -0.037 0.000 1.251 789 E HN -0.050 8.271 8.360 -0.065 0.000 0.450 790 L N 1.343 122.555 121.223 -0.018 0.000 2.630 790 L HA 0.491 4.821 4.340 -0.016 0.000 0.180 790 L C 1.514 178.364 176.870 -0.033 0.000 1.221 790 L CA 1.311 56.140 54.840 -0.019 0.000 0.853 790 L CB 1.054 43.109 42.059 -0.007 0.000 1.172 790 L HN 0.594 8.816 8.230 -0.014 0.000 0.508 791 T N -0.554 113.969 114.554 -0.051 0.000 2.849 791 T HA -0.196 4.128 4.350 -0.045 0.000 0.230 791 T C 0.501 175.163 174.700 -0.064 0.000 1.071 791 T CA 2.150 64.213 62.100 -0.060 0.000 1.559 791 T CB 0.581 69.398 68.868 -0.084 0.000 1.141 791 T HN 0.214 8.888 8.240 -0.058 -0.469 0.417 792 Q N -5.353 114.394 119.800 -0.088 0.000 1.347 792 Q HA 0.072 4.369 4.340 -0.073 0.000 0.137 792 Q C 0.157 176.088 176.000 -0.115 0.000 0.620 792 Q CA 0.965 56.719 55.803 -0.082 0.000 0.630 792 Q CB 0.348 29.050 28.738 -0.060 0.000 1.081 792 Q HN -0.134 8.067 8.270 -0.114 0.000 0.330 793 A N 2.058 124.791 122.820 -0.145 0.000 1.825 793 A HA -0.197 4.042 4.320 -0.134 0.000 0.214 793 A C 1.173 178.588 177.584 -0.282 0.000 1.206 793 A CA 3.219 55.149 52.037 -0.178 0.000 0.609 793 A CB -0.183 18.711 19.000 -0.176 0.000 0.851 793 A HN -0.409 7.659 8.150 -0.136 0.000 0.445 794 G N -3.931 104.587 108.800 -0.469 0.000 2.650 794 G HA2 -0.132 3.305 3.960 -0.871 0.000 0.214 794 G HA3 -0.132 2.913 3.960 -1.687 -0.097 0.214 794 G C 0.977 175.515 174.900 -0.602 0.000 1.136 794 G CA 0.964 45.488 45.100 -0.961 0.000 0.789 794 G HN -0.450 7.595 8.290 -0.408 0.000 0.536 795 L N -0.479 120.565 121.223 -0.299 0.000 2.023 795 L HA -0.340 3.949 4.340 -0.085 0.000 0.205 795 L C 1.383 178.202 176.870 -0.084 0.000 1.073 795 L CA 2.463 57.223 54.840 -0.133 0.000 0.745 795 L CB -0.232 41.770 42.059 -0.094 0.000 0.900 795 L HN -0.414 7.573 8.230 -0.281 0.074 0.435 796 K N -3.689 116.657 120.400 -0.090 0.000 2.021 796 K HA -0.137 4.168 4.320 -0.026 0.000 0.205 796 K C 1.629 178.206 176.600 -0.037 0.000 1.047 796 K CA 0.068 56.326 56.287 -0.048 0.000 0.943 796 K CB 0.606 33.080 32.500 -0.043 0.000 0.725 796 K HN -0.470 7.711 8.250 -0.115 0.000 0.439 797 G N -0.398 108.360 108.800 -0.071 0.000 2.298 797 G HA2 -0.216 3.704 3.960 -0.065 0.000 0.287 797 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.287 797 G C 0.027 174.919 174.900 -0.013 0.000 1.075 797 G CA 0.457 45.534 45.100 -0.039 0.000 0.960 797 G HN -0.193 8.028 8.290 -0.115 0.000 0.502 798 S N -1.726 113.960 115.700 -0.023 0.000 2.540 798 S HA 0.177 4.647 4.470 0.001 0.000 0.222 798 S C -0.702 173.893 174.600 -0.010 0.000 1.008 798 S CA 0.590 58.785 58.200 -0.009 0.000 0.939 798 S CB 0.687 63.881 63.200 -0.010 0.000 0.865 798 S HN 0.368 8.653 8.310 -0.041 0.000 0.499 799 T N 4.868 119.412 114.554 -0.018 0.000 2.916 799 T HA 0.154 4.501 4.350 -0.005 0.000 0.298 799 T C -1.639 173.054 174.700 -0.011 0.000 1.031 799 T CA -0.226 61.866 62.100 -0.014 0.000 0.993 799 T CB 2.040 70.896 68.868 -0.021 0.000 1.045 799 T HN -0.500 7.671 8.240 -0.030 0.050 0.454 800 E N 3.540 123.741 120.200 0.002 0.000 2.390 800 E HA -0.088 4.273 4.350 0.018 0.000 0.261 800 E C 1.184 177.789 176.600 0.009 0.000 1.076 800 E CA 0.792 57.199 56.400 0.012 0.000 0.905 800 E CB 0.335 30.046 29.700 0.019 0.000 0.984 800 E HN 0.114 8.476 8.360 0.004 0.000 0.427 801 G N 2.093 110.905 108.800 0.019 0.000 2.356 801 G HA2 -0.298 3.683 3.960 0.035 0.000 0.233 801 G HA3 -0.298 3.673 3.960 0.017 0.000 0.233 801 G C -0.763 174.131 174.900 -0.010 0.000 1.105 801 G CA -0.252 44.859 45.100 0.018 0.000 0.861 801 G HN 0.200 8.509 8.290 0.032 0.000 0.493 802 S N 0.042 115.735 115.700 -0.010 0.000 2.448 802 S HA 0.036 4.433 4.470 -0.123 0.000 0.279 802 S C -0.017 174.567 174.600 -0.027 0.000 1.195 802 S CA -0.246 57.910 58.200 -0.075 0.000 1.051 802 S CB 0.329 63.434 63.200 -0.157 0.000 0.948 802 S HN -0.353 7.973 8.310 0.027 0.000 0.493 803 E N 6.603 126.723 120.200 -0.134 0.000 2.266 803 E HA 0.228 4.545 4.350 -0.054 0.000 0.277 803 E C -0.153 176.348 176.600 -0.165 0.000 1.018 803 E CA -1.005 55.276 56.400 -0.200 0.000 0.840 803 E CB 0.963 30.314 29.700 -0.581 0.000 1.082 803 E HN 0.255 8.499 8.360 -0.192 0.000 0.395 804 S N 2.610 118.289 115.700 -0.034 0.000 2.458 804 S HA -0.007 4.528 4.470 0.108 0.000 0.223 804 S C 1.579 176.195 174.600 0.028 0.000 1.019 804 S CA 2.395 60.625 58.200 0.051 0.000 0.937 804 S CB 0.640 63.894 63.200 0.090 0.000 0.788 804 S HN 0.522 8.843 8.310 0.017 0.000 0.511 805 Y N -1.069 119.262 120.300 0.052 0.000 2.497 805 Y HA -0.067 4.502 4.550 0.033 0.000 0.292 805 Y C 0.522 176.441 175.900 0.031 0.000 1.137 805 Y CA 0.601 58.722 58.100 0.035 0.000 1.285 805 Y CB -1.359 37.117 38.460 0.026 0.000 0.991 805 Y HN -0.110 8.180 8.280 0.016 0.000 0.556 806 E N -1.686 118.362 120.200 -0.252 0.000 2.494 806 E HA -0.111 4.222 4.350 -0.028 0.000 0.193 806 E C -0.902 175.674 176.600 -0.040 0.000 1.074 806 E CA 0.083 56.387 56.400 -0.160 0.000 0.867 806 E CB -0.514 29.005 29.700 -0.303 0.000 0.924 806 E HN -0.449 7.579 8.360 -0.441 0.068 0.502 807 E N -5.652 114.552 120.200 0.006 0.000 3.673 807 E HA -0.357 4.022 4.350 0.047 0.000 0.309 807 E C -1.041 175.579 176.600 0.034 0.000 0.819 807 E CA 1.369 57.789 56.400 0.033 0.000 1.111 807 E CB -2.159 27.561 29.700 0.034 0.000 1.561 807 E HN -0.323 7.843 8.360 0.012 0.201 0.450 808 D N -0.670 119.746 120.400 0.027 0.000 2.383 808 D HA 0.070 4.725 4.640 0.026 0.000 0.252 808 D C -0.528 175.875 176.300 0.171 0.000 1.166 808 D CA -1.790 52.238 54.000 0.046 0.000 0.879 808 D CB 1.333 42.108 40.800 -0.041 0.000 1.164 808 D HN -0.280 7.986 8.370 -0.004 0.103 0.462 809 P HA 0.144 4.656 4.420 0.153 0.000 0.261 809 P C -0.717 176.772 177.300 0.315 0.000 1.268 809 P CA -0.620 62.590 63.100 0.184 0.000 0.833 809 P CB 0.220 31.975 31.700 0.090 0.000 1.231 810 Y N -5.566 114.730 120.300 -0.008 0.000 2.852 810 Y HA -0.541 4.093 4.550 -0.011 -0.091 0.469 810 Y C -1.245 174.654 175.900 -0.003 0.000 1.171 810 Y CA 2.378 60.475 58.100 -0.004 0.000 2.627 810 Y CB -1.726 36.739 38.460 0.008 0.000 1.196 810 Y HN -0.363 8.240 8.280 0.252 -0.172 0.624 811 L N -1.586 119.765 121.223 0.214 0.000 2.349 811 L HA 0.420 4.919 4.340 0.071 -0.117 0.278 811 L C -0.256 176.668 176.870 0.090 0.000 0.996 811 L CA -1.066 53.839 54.840 0.109 0.000 0.825 811 L CB 0.570 42.685 42.059 0.094 0.000 1.243 811 L HN -0.568 7.824 8.230 0.269 0.000 0.412 812 V N 4.646 124.596 119.914 0.059 0.000 2.628 812 V HA 0.263 4.426 4.120 0.073 0.000 0.306 812 V C -1.688 174.435 176.094 0.049 0.000 1.045 812 V CA -1.175 61.158 62.300 0.055 0.000 0.905 812 V CB 2.952 34.798 31.823 0.038 0.000 0.997 812 V HN 0.826 9.038 8.190 0.037 0.000 0.436 813 V N 4.862 124.818 119.914 0.071 0.000 2.513 813 V HA 0.348 4.675 4.120 0.077 -0.160 0.299 813 V C -1.258 174.887 176.094 0.085 0.000 1.035 813 V CA -2.672 59.681 62.300 0.089 0.000 0.889 813 V CB 2.908 34.802 31.823 0.117 0.000 0.988 813 V HN 0.290 8.529 8.190 0.081 0.000 0.440 814 N N 8.640 127.390 118.700 0.083 0.000 2.483 814 N HA 0.078 4.846 4.740 0.045 0.000 0.264 814 N C -0.908 174.662 175.510 0.101 0.000 1.197 814 N CA -1.460 51.631 53.050 0.068 0.000 0.927 814 N CB 0.258 38.770 38.487 0.040 0.000 1.065 814 N HN 0.319 8.748 8.380 0.082 0.000 0.461 815 P HA -0.102 4.366 4.420 0.081 0.000 0.223 815 P C -1.119 176.236 177.300 0.092 0.000 1.144 815 P CA 1.517 64.662 63.100 0.076 0.000 0.783 815 P CB 0.510 32.239 31.700 0.048 0.000 0.771 816 N N -0.610 118.141 118.700 0.085 0.000 2.817 816 N HA 0.072 4.865 4.740 0.088 0.000 0.234 816 N C -1.759 173.806 175.510 0.091 0.000 1.066 816 N CA -0.453 52.644 53.050 0.077 0.000 0.926 816 N CB -0.156 38.354 38.487 0.038 0.000 1.176 816 N HN -0.264 8.473 8.380 0.070 -0.315 0.506 817 Y N 4.014 124.324 120.300 0.016 0.000 2.374 817 Y HA 0.028 4.586 4.550 0.013 0.000 0.322 817 Y C -1.012 174.892 175.900 0.006 0.000 1.275 817 Y CA 0.462 58.571 58.100 0.014 0.000 1.307 817 Y CB 1.777 40.249 38.460 0.019 0.000 1.282 817 Y HN -0.288 8.130 8.280 0.231 0.000 0.509 818 L N -1.238 119.890 121.223 -0.158 0.000 2.502 818 L HA 0.525 4.888 4.340 0.038 0.000 0.253 818 L C -2.035 174.809 176.870 -0.044 0.000 1.070 818 L CA -1.014 53.787 54.840 -0.064 0.000 0.871 818 L CB 1.549 43.537 42.059 -0.118 0.000 1.487 818 L HN 0.719 8.480 8.230 -0.782 0.000 0.408 819 L N -0.489 120.696 121.223 -0.063 0.000 2.331 819 L HA 0.324 4.618 4.340 -0.077 0.000 0.268 819 L C 0.794 177.573 176.870 -0.150 0.000 1.015 819 L CA -0.608 54.163 54.840 -0.115 0.000 0.807 819 L CB 1.221 43.160 42.059 -0.200 0.000 1.293 819 L HN 0.164 8.355 8.230 -0.065 0.000 0.451 820 E N -0.876 119.214 120.200 -0.183 0.000 2.482 820 E HA -0.132 4.134 4.350 -0.140 0.000 0.196 820 E C -1.109 175.403 176.600 -0.146 0.000 1.047 820 E CA 1.205 57.507 56.400 -0.165 0.000 0.869 820 E CB 0.561 30.144 29.700 -0.195 0.000 0.836 820 E HN 0.436 8.664 8.360 -0.220 0.000 0.520 821 D N 0.000 120.301 120.400 -0.165 0.000 6.856 821 D HA 0.000 4.575 4.640 -0.108 0.000 0.175 821 D CA 0.000 53.916 54.000 -0.141 0.000 0.868 821 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 821 D HN 0.000 8.183 8.370 -0.197 0.069 0.683