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 2rnw_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 4.046 3.960 0.144 0.000 0.244 715 G C 0.000 174.880 174.900 -0.034 0.000 0.946 715 G CA 0.000 45.125 45.100 0.042 0.000 0.502 716 S N 0.050 115.742 115.700 -0.013 0.000 2.800 716 S HA 0.006 4.422 4.470 -0.091 0.000 0.266 716 S C -0.425 174.142 174.600 -0.055 0.000 1.029 716 S CA -0.120 58.050 58.200 -0.049 0.000 1.302 716 S CB 1.173 64.374 63.200 0.001 0.000 1.212 716 S HN -0.148 8.241 8.310 0.132 0.000 0.683 717 H N 0.350 119.408 119.070 -0.019 0.000 2.307 717 H HA 0.201 4.746 4.556 -0.017 0.000 0.349 717 H C 0.587 175.901 175.328 -0.024 0.000 1.754 717 H CA -0.176 55.860 56.048 -0.020 0.000 1.431 717 H CB 0.342 30.092 29.762 -0.020 0.000 1.666 717 H HN -0.442 7.864 8.280 0.043 0.000 0.582 718 M N -0.072 119.578 119.600 0.082 0.000 2.084 718 M HA -0.171 4.288 4.480 -0.035 0.000 0.259 718 M C 0.114 176.363 176.300 -0.085 0.000 1.072 718 M CA 1.144 56.445 55.300 0.001 0.000 1.107 718 M CB -0.473 32.158 32.600 0.051 0.000 1.299 718 M HN -0.082 8.336 8.290 0.213 0.000 0.413 719 S N -1.353 114.371 115.700 0.039 0.000 3.628 719 S HA -0.232 4.317 4.470 0.132 0.000 0.373 719 S C -1.292 173.274 174.600 -0.056 0.000 0.968 719 S CA 0.712 58.893 58.200 -0.032 0.000 1.215 719 S CB -0.407 62.602 63.200 -0.319 0.000 0.912 719 S HN 0.041 8.548 8.310 0.328 0.000 0.495 720 K N -2.125 118.258 120.400 -0.029 0.000 2.464 720 K HA 0.081 4.359 4.320 -0.069 0.000 0.181 720 K C -2.073 174.501 176.600 -0.044 0.000 1.786 720 K CA 0.411 56.667 56.287 -0.053 0.000 1.021 720 K CB 1.283 33.746 32.500 -0.061 0.000 1.603 720 K HN -0.328 7.926 8.250 0.006 0.000 0.570 721 E N -1.619 118.568 120.200 -0.022 0.000 2.761 721 E HA 0.407 4.737 4.350 -0.033 0.000 0.266 721 E C -2.235 174.358 176.600 -0.012 0.000 1.097 721 E CA -2.578 53.810 56.400 -0.021 0.000 0.773 721 E CB 0.300 29.990 29.700 -0.016 0.000 1.453 721 E HN -0.275 8.083 8.360 -0.002 0.000 0.388 722 P HA -0.219 4.191 4.420 -0.016 0.000 0.210 722 P C 0.512 177.805 177.300 -0.012 0.000 1.189 722 P CA 1.085 64.172 63.100 -0.022 0.000 0.920 722 P CB 0.564 32.239 31.700 -0.042 0.000 0.782 723 R N -8.468 112.025 120.500 -0.011 0.000 1.207 723 R HA -0.433 3.905 4.340 -0.004 0.000 0.017 723 R C -0.514 175.790 176.300 0.005 0.000 0.961 723 R CA 1.109 57.207 56.100 -0.004 0.000 1.977 723 R CB -2.026 28.271 30.300 -0.005 0.000 0.138 723 R HN 0.185 8.444 8.270 -0.017 0.000 0.729 724 D N 2.241 122.645 120.400 0.006 0.000 2.586 724 D HA -0.081 4.567 4.640 0.012 0.000 0.234 724 D C 0.149 176.470 176.300 0.035 0.000 1.132 724 D CA -0.459 53.550 54.000 0.015 0.000 0.860 724 D CB 0.864 41.671 40.800 0.011 0.000 1.159 724 D HN -0.339 7.992 8.370 0.001 0.040 0.490 725 P HA -0.195 4.275 4.420 0.083 0.000 0.226 725 P C 0.185 177.564 177.300 0.132 0.000 1.146 725 P CA 1.857 65.001 63.100 0.073 0.000 0.773 725 P CB 0.046 31.769 31.700 0.038 0.000 0.772 726 D N -1.147 119.322 120.400 0.114 0.000 2.320 726 D HA -0.227 4.592 4.640 0.298 0.000 0.228 726 D C 1.057 177.437 176.300 0.133 0.000 0.978 726 D CA 3.357 57.462 54.000 0.176 0.000 0.905 726 D CB 0.780 41.646 40.800 0.111 0.000 1.051 726 D HN -0.279 8.500 8.370 0.072 -0.366 0.471 727 Q N 0.416 120.248 119.800 0.053 0.000 2.152 727 Q HA -0.300 4.030 4.340 -0.016 0.000 0.206 727 Q C 2.249 178.241 176.000 -0.015 0.000 0.985 727 Q CA 2.772 58.576 55.803 0.000 0.000 0.863 727 Q CB -0.490 28.238 28.738 -0.017 0.000 0.904 727 Q HN -0.166 8.517 8.270 0.045 -0.386 0.422 728 L N -0.686 120.552 121.223 0.024 0.000 1.993 728 L HA -0.360 3.944 4.340 -0.058 0.000 0.206 728 L C 1.622 178.522 176.870 0.049 0.000 1.074 728 L CA 2.648 57.494 54.840 0.011 0.000 0.746 728 L CB -0.137 41.953 42.059 0.052 0.000 0.896 728 L HN 0.040 8.286 8.230 0.049 0.013 0.435 729 Y N 0.100 120.432 120.300 0.054 0.000 1.997 729 Y HA -0.622 4.037 4.550 0.183 0.000 0.265 729 Y C 1.895 177.834 175.900 0.065 0.000 1.193 729 Y CA 2.893 61.051 58.100 0.097 0.000 1.106 729 Y CB -0.820 37.684 38.460 0.072 0.000 0.940 729 Y HN -0.522 7.813 8.280 0.271 0.108 0.494 730 S N -3.874 111.402 115.700 -0.705 0.000 2.453 730 S HA -0.301 3.581 4.470 -0.981 0.000 0.231 730 S C 2.436 176.854 174.600 -0.303 0.000 1.005 730 S CA 2.977 60.751 58.200 -0.710 0.000 0.949 730 S CB -0.421 62.438 63.200 -0.568 0.000 0.774 730 S HN -0.208 7.875 8.310 -0.380 0.000 0.510 731 T N 6.145 120.576 114.554 -0.205 0.000 2.708 731 T HA -0.334 3.930 4.350 -0.142 0.000 0.266 731 T C 1.618 176.188 174.700 -0.217 0.000 1.037 731 T CA 5.092 67.087 62.100 -0.176 0.000 1.146 731 T CB -0.123 68.644 68.868 -0.169 0.000 0.865 731 T HN -0.350 7.681 8.240 -0.175 0.104 0.435 732 L N -0.290 120.773 121.223 -0.267 0.000 2.201 732 L HA -0.349 3.494 4.340 -0.829 0.000 0.212 732 L C 1.797 178.691 176.870 0.040 0.000 1.105 732 L CA 3.007 57.623 54.840 -0.374 0.000 0.775 732 L CB -0.756 41.175 42.059 -0.214 0.000 0.913 732 L HN 0.736 8.725 8.230 -0.208 0.117 0.440 733 K N -0.208 120.175 120.400 -0.028 0.000 2.062 733 K HA -0.324 4.071 4.320 0.125 0.000 0.205 733 K C 2.232 178.851 176.600 0.031 0.000 1.051 733 K CA 2.856 59.138 56.287 -0.009 0.000 0.941 733 K CB -0.565 31.767 32.500 -0.280 0.000 0.719 733 K HN 0.453 8.436 8.250 -0.154 0.174 0.440 734 S N -0.536 115.151 115.700 -0.022 0.000 2.414 734 S HA -0.138 4.361 4.470 0.049 0.000 0.227 734 S C 2.135 176.802 174.600 0.111 0.000 1.022 734 S CA 2.328 60.547 58.200 0.031 0.000 0.958 734 S CB -0.334 62.860 63.200 -0.011 0.000 0.797 734 S HN 0.049 8.106 8.310 -0.093 0.197 0.493 735 I N 3.011 123.639 120.570 0.097 0.000 2.110 735 I HA -0.563 3.732 4.170 0.208 0.000 0.236 735 I C 1.418 177.774 176.117 0.398 0.000 1.068 735 I CA 4.511 65.935 61.300 0.206 0.000 1.333 735 I CB -0.003 38.042 38.000 0.075 0.000 1.054 735 I HN 0.331 8.360 8.210 0.009 0.187 0.402 736 L N -1.493 120.013 121.223 0.472 0.000 2.064 736 L HA -0.546 4.138 4.340 0.572 0.000 0.216 736 L C 2.251 179.328 176.870 0.345 0.000 1.077 736 L CA 3.514 58.650 54.840 0.494 0.000 0.766 736 L CB -0.485 41.869 42.059 0.492 0.000 0.890 736 L HN 0.234 8.615 8.230 0.439 0.113 0.435 737 Q N -2.544 117.416 119.800 0.266 0.000 2.061 737 Q HA -0.375 4.072 4.340 0.178 0.000 0.204 737 Q C 2.918 179.055 176.000 0.230 0.000 0.984 737 Q CA 3.486 59.411 55.803 0.203 0.000 0.846 737 Q CB -0.612 28.215 28.738 0.149 0.000 0.902 737 Q HN -0.376 7.968 8.270 0.245 0.074 0.421 738 Q N -1.465 118.516 119.800 0.302 0.000 2.172 738 Q HA -0.192 4.310 4.340 0.271 0.000 0.200 738 Q C 2.734 178.958 176.000 0.373 0.000 0.964 738 Q CA 2.496 58.528 55.803 0.381 0.000 0.855 738 Q CB -0.175 28.912 28.738 0.580 0.000 0.918 738 Q HN -0.144 8.104 8.270 0.304 0.205 0.444 739 V N -0.668 119.547 119.914 0.502 0.000 2.358 739 V HA -0.390 4.005 4.120 0.458 0.000 0.246 739 V C 1.079 177.368 176.094 0.325 0.000 1.047 739 V CA 3.934 66.526 62.300 0.487 0.000 1.035 739 V CB -0.589 31.601 31.823 0.612 0.000 0.658 739 V HN 0.415 8.708 8.190 0.507 0.202 0.452 740 K N -2.910 117.661 120.400 0.286 0.000 2.097 740 K HA -0.284 4.164 4.320 0.213 0.000 0.205 740 K C 1.835 178.523 176.600 0.146 0.000 1.050 740 K CA 2.739 59.151 56.287 0.209 0.000 0.938 740 K CB -0.316 32.297 32.500 0.190 0.000 0.718 740 K HN 0.100 8.427 8.250 0.315 0.112 0.442 741 S N -3.174 112.606 115.700 0.132 0.000 2.423 741 S HA -0.205 4.301 4.470 0.060 0.000 0.231 741 S C 0.004 174.602 174.600 -0.003 0.000 1.014 741 S CA 1.574 59.813 58.200 0.066 0.000 0.965 741 S CB 0.341 63.589 63.200 0.080 0.000 0.785 741 S HN -0.420 7.829 8.310 0.177 0.168 0.495 742 H N 2.910 121.888 119.070 -0.153 0.000 2.955 742 H HA 0.043 4.428 4.556 -0.285 0.000 0.290 742 H C 0.479 175.779 175.328 -0.046 0.000 1.047 742 H CA 0.359 56.263 56.048 -0.240 0.000 1.484 742 H CB 1.005 30.493 29.762 -0.457 0.000 1.501 742 H HN -0.175 7.905 8.280 0.081 0.248 0.521 743 Q N 8.975 128.657 119.800 -0.197 0.000 2.124 743 Q HA -0.462 3.869 4.340 -0.015 0.000 0.215 743 Q C 1.192 177.303 176.000 0.185 0.000 1.015 743 Q CA 4.077 59.850 55.803 -0.049 0.000 0.890 743 Q CB -0.208 28.438 28.738 -0.154 0.000 0.966 743 Q HN 0.773 8.813 8.270 -0.384 0.000 0.412 744 S N -2.604 113.210 115.700 0.189 0.000 2.441 744 S HA -0.298 4.398 4.470 0.377 0.000 0.242 744 S C 0.752 175.366 174.600 0.023 0.000 1.018 744 S CA 2.503 60.870 58.200 0.278 0.000 0.988 744 S CB -0.135 63.269 63.200 0.340 0.000 0.778 744 S HN 0.141 8.474 8.310 0.054 0.009 0.498 745 A N -0.273 122.588 122.820 0.068 0.000 2.411 745 A HA 0.207 4.121 4.320 -0.676 0.000 0.251 745 A C 0.615 178.031 177.584 -0.279 0.000 1.317 745 A CA -0.600 51.356 52.037 -0.135 0.000 0.904 745 A CB -0.352 18.840 19.000 0.320 0.000 0.993 745 A HN 0.131 8.208 8.150 0.190 0.186 0.504 746 W N -2.190 118.914 121.300 -0.326 0.000 2.363 746 W HA 0.016 4.600 4.660 -0.126 0.000 0.296 746 W C -1.758 174.634 176.519 -0.212 0.000 1.212 746 W CA 1.931 59.151 57.345 -0.209 0.000 1.260 746 W CB -3.001 26.363 29.460 -0.160 0.000 1.131 746 W HN 0.168 8.231 8.180 -0.006 0.113 0.530 747 P HA -0.021 4.178 4.420 -0.368 0.000 0.217 747 P C 0.882 178.010 177.300 -0.286 0.000 1.153 747 P CA 1.715 64.408 63.100 -0.678 0.000 0.843 747 P CB -0.277 30.864 31.700 -0.931 0.000 0.794 748 F N -4.228 115.627 119.950 -0.158 0.000 2.250 748 F HA -0.183 4.290 4.527 -0.090 0.000 0.301 748 F C 2.298 178.075 175.800 -0.039 0.000 1.077 748 F CA 0.863 58.811 58.000 -0.088 0.000 1.348 748 F CB -2.013 36.938 39.000 -0.082 0.000 1.040 748 F HN -0.311 7.142 8.300 -1.412 0.000 0.509 749 M N -2.380 117.267 119.600 0.078 0.000 2.352 749 M HA -0.528 4.021 4.480 0.116 0.000 0.260 749 M C 0.242 176.583 176.300 0.067 0.000 1.068 749 M CA 4.244 59.594 55.300 0.084 0.000 1.082 749 M CB -0.123 32.519 32.600 0.069 0.000 1.262 749 M HN -0.637 7.590 8.290 -0.046 0.036 0.444 750 E N -3.981 116.245 120.200 0.042 0.000 2.179 750 E HA 0.311 4.682 4.350 0.034 0.000 0.275 750 E C -2.361 174.245 176.600 0.011 0.000 0.945 750 E CA -2.891 53.526 56.400 0.028 0.000 0.792 750 E CB 0.961 30.676 29.700 0.025 0.000 1.125 750 E HN -0.577 7.801 8.360 0.029 0.000 0.397 751 P HA -0.213 4.314 4.420 0.042 -0.082 0.266 751 P C -0.840 176.434 177.300 -0.042 0.000 1.186 751 P CA 0.114 63.221 63.100 0.012 0.000 0.767 751 P CB 0.531 32.242 31.700 0.018 0.000 0.820 752 V N 2.357 122.228 119.914 -0.073 0.000 2.953 752 V HA -0.028 3.984 4.120 -0.179 0.000 0.304 752 V C 0.947 176.915 176.094 -0.211 0.000 1.073 752 V CA -0.600 61.587 62.300 -0.189 0.000 1.064 752 V CB 1.506 33.095 31.823 -0.389 0.000 1.047 752 V HN 0.094 8.287 8.190 0.004 0.000 0.478 753 K N 4.305 124.581 120.400 -0.206 0.000 2.442 753 K HA -0.147 4.072 4.320 -0.168 0.000 0.198 753 K C -0.355 176.064 176.600 -0.302 0.000 1.044 753 K CA 1.308 57.478 56.287 -0.195 0.000 0.948 753 K CB -0.152 32.273 32.500 -0.126 0.000 0.762 753 K HN 0.237 8.371 8.250 -0.192 0.000 0.472 754 R N -6.270 113.969 120.500 -0.434 0.000 3.870 754 R HA -0.326 3.491 4.340 -0.872 0.000 0.463 754 R C 0.202 176.365 176.300 -0.229 0.000 0.790 754 R CA 1.968 57.647 56.100 -0.702 0.000 1.576 754 R CB -1.355 28.294 30.300 -1.085 0.000 2.233 754 R HN 0.099 8.080 8.270 -0.357 0.075 0.463 755 T N -5.455 109.015 114.554 -0.139 0.000 3.100 755 T HA 0.105 4.452 4.350 -0.005 0.000 0.255 755 T C 0.236 174.925 174.700 -0.018 0.000 0.893 755 T CA 1.444 63.516 62.100 -0.047 0.000 0.882 755 T CB 0.380 69.216 68.868 -0.053 0.000 1.266 755 T HN -0.449 7.552 8.240 -0.166 0.138 0.528 756 E N 2.091 122.266 120.200 -0.042 0.000 2.204 756 E HA -0.103 4.245 4.350 -0.002 0.000 0.195 756 E C -0.614 175.993 176.600 0.012 0.000 0.990 756 E CA 0.895 57.285 56.400 -0.016 0.000 0.821 756 E CB -0.514 29.168 29.700 -0.031 0.000 0.750 756 E HN -0.130 8.183 8.360 -0.079 0.000 0.477 757 A N 1.508 124.328 122.820 0.000 0.000 2.451 757 A HA 0.080 4.433 4.320 0.055 0.000 0.266 757 A C -1.881 175.819 177.584 0.194 0.000 1.119 757 A CA -1.952 50.129 52.037 0.074 0.000 0.786 757 A CB -0.606 18.384 19.000 -0.018 0.000 1.061 757 A HN -0.206 7.958 8.150 -0.044 -0.040 0.503 758 P HA -0.234 4.267 4.420 0.136 0.000 0.248 758 P C -0.221 177.153 177.300 0.124 0.000 1.254 758 P CA 0.629 63.860 63.100 0.219 0.000 1.252 758 P CB -1.636 30.253 31.700 0.314 0.000 1.465 759 G N 2.406 111.232 108.800 0.043 0.000 2.395 759 G HA2 -0.390 3.563 3.960 -0.012 0.000 0.300 759 G HA3 -0.390 3.614 3.960 -0.147 -0.132 0.300 759 G C -0.597 174.192 174.900 -0.186 0.000 0.998 759 G CA 0.755 45.811 45.100 -0.073 0.000 1.046 759 G HN 0.010 8.340 8.290 0.067 0.000 0.513 760 Y N -1.102 119.175 120.300 -0.039 0.000 2.201 760 Y HA -0.251 4.315 4.550 0.026 0.000 0.292 760 Y C 0.468 176.462 175.900 0.156 0.000 1.119 760 Y CA 3.689 61.861 58.100 0.120 0.000 1.127 760 Y CB 1.501 40.139 38.460 0.296 0.000 1.019 760 Y HN -0.816 7.634 8.280 0.283 -0.001 0.514 761 Y N -2.058 118.359 120.300 0.196 0.000 2.509 761 Y HA -0.215 4.534 4.550 0.123 -0.125 0.293 761 Y C 1.268 177.154 175.900 -0.023 0.000 1.133 761 Y CA 2.179 60.333 58.100 0.089 0.000 1.283 761 Y CB -0.231 38.271 38.460 0.069 0.000 1.001 761 Y HN -0.387 8.217 8.280 0.539 0.000 0.555 762 E N -2.875 117.363 120.200 0.063 0.000 2.274 762 E HA -0.319 4.019 4.350 -0.020 0.000 0.194 762 E C 0.936 177.472 176.600 -0.108 0.000 0.996 762 E CA 2.251 58.629 56.400 -0.037 0.000 0.840 762 E CB -0.210 29.457 29.700 -0.054 0.000 0.772 762 E HN -0.195 8.167 8.360 0.092 0.053 0.491 763 V N -1.174 118.644 119.914 -0.160 0.000 2.690 763 V HA 0.015 4.060 4.120 -0.126 0.000 0.240 763 V C -0.434 175.593 176.094 -0.111 0.000 1.078 763 V CA 1.213 63.413 62.300 -0.166 0.000 1.102 763 V CB 1.741 33.391 31.823 -0.289 0.000 0.800 763 V HN -0.719 7.217 8.190 -0.160 0.159 0.479 764 I N 2.426 122.904 120.570 -0.153 0.000 2.357 764 I HA -0.057 4.129 4.170 0.026 0.000 0.300 764 I C -0.304 175.646 176.117 -0.279 0.000 1.159 764 I CA -0.738 60.487 61.300 -0.124 0.000 1.339 764 I CB -2.985 34.922 38.000 -0.155 0.000 1.458 764 I HN 0.504 8.492 8.210 -0.174 0.118 0.577 765 R N 4.455 124.721 120.500 -0.391 0.000 2.313 765 R HA -0.026 3.954 4.340 -0.599 0.000 0.199 765 R C -1.108 174.568 176.300 -1.040 0.000 0.958 765 R CA -0.226 55.352 56.100 -0.870 0.000 1.047 765 R CB -0.079 29.492 30.300 -1.215 0.000 0.955 765 R HN -0.329 7.848 8.270 -0.155 0.000 0.481 766 F N -3.558 116.266 119.950 -0.209 0.000 2.708 766 F HA 0.391 4.818 4.527 -0.168 0.000 0.344 766 F C -2.737 172.962 175.800 -0.167 0.000 1.447 766 F CA -5.145 52.751 58.000 -0.173 0.000 1.140 766 F CB -0.017 38.903 39.000 -0.134 0.000 1.657 766 F HN -0.697 7.550 8.300 0.073 0.097 0.598 767 P HA 0.139 4.612 4.420 0.089 0.000 0.291 767 P C -1.840 175.482 177.300 0.037 0.000 1.378 767 P CA -0.625 62.489 63.100 0.023 0.000 0.853 767 P CB -0.076 31.616 31.700 -0.014 0.000 1.002 768 M N 5.416 125.022 119.600 0.010 0.000 2.528 768 M HA 0.328 4.810 4.480 0.003 0.000 0.321 768 M C -1.866 174.424 176.300 -0.015 0.000 1.153 768 M CA -1.492 53.793 55.300 -0.024 0.000 0.951 768 M CB 3.790 36.337 32.600 -0.089 0.000 1.705 768 M HN -0.371 8.150 8.290 -0.006 -0.235 0.451 769 D N 1.874 122.277 120.400 0.005 0.000 2.738 769 D HA 0.324 5.069 4.640 0.072 -0.062 0.237 769 D C 0.490 176.813 176.300 0.037 0.000 1.123 769 D CA -1.442 52.584 54.000 0.043 0.000 0.856 769 D CB 2.662 43.497 40.800 0.059 0.000 1.552 769 D HN -0.170 8.200 8.370 0.001 0.000 0.480 770 L N 0.291 121.560 121.223 0.076 0.000 2.197 770 L HA -0.435 3.949 4.340 0.073 0.000 0.215 770 L C 1.807 178.730 176.870 0.088 0.000 1.095 770 L CA 3.506 58.404 54.840 0.096 0.000 0.764 770 L CB -0.650 41.505 42.059 0.160 0.000 0.897 770 L HN 0.576 8.761 8.230 0.129 0.123 0.436 771 K N 0.056 120.497 120.400 0.068 0.000 1.985 771 K HA -0.252 4.103 4.320 0.059 0.000 0.210 771 K C 2.663 179.277 176.600 0.023 0.000 1.047 771 K CA 3.275 59.591 56.287 0.049 0.000 0.932 771 K CB -0.514 32.009 32.500 0.039 0.000 0.716 771 K HN 0.152 8.409 8.250 0.071 0.035 0.439 772 T N 2.219 116.778 114.554 0.010 0.000 2.849 772 T HA -0.331 4.000 4.350 -0.032 0.000 0.270 772 T C 2.306 176.980 174.700 -0.043 0.000 1.066 772 T CA 4.055 66.141 62.100 -0.023 0.000 1.130 772 T CB -0.379 68.474 68.868 -0.024 0.000 0.864 772 T HN -0.052 8.547 8.240 0.020 -0.348 0.481 773 M N 1.490 121.095 119.600 0.008 0.000 2.064 773 M HA -0.339 4.208 4.480 0.113 0.000 0.260 773 M C 2.202 178.432 176.300 -0.118 0.000 1.073 773 M CA 4.580 59.917 55.300 0.060 0.000 1.124 773 M CB 0.098 32.806 32.600 0.180 0.000 1.326 773 M HN 0.020 8.196 8.290 0.029 0.132 0.410 774 S N -2.261 113.445 115.700 0.010 0.000 2.481 774 S HA -0.235 4.239 4.470 0.006 0.000 0.231 774 S C 2.384 176.968 174.600 -0.027 0.000 0.996 774 S CA 2.795 61.005 58.200 0.018 0.000 0.942 774 S CB -0.330 62.933 63.200 0.105 0.000 0.768 774 S HN 0.323 8.566 8.310 0.064 0.106 0.520 775 E N 2.362 122.533 120.200 -0.048 0.000 2.122 775 E HA -0.102 4.241 4.350 -0.012 0.000 0.190 775 E C 2.187 178.733 176.600 -0.090 0.000 0.977 775 E CA 2.350 58.724 56.400 -0.043 0.000 0.820 775 E CB -0.238 29.445 29.700 -0.029 0.000 0.770 775 E HN 0.118 8.319 8.360 -0.042 0.134 0.462 776 R N -0.057 120.342 120.500 -0.168 0.000 2.062 776 R HA -0.208 4.058 4.340 -0.124 0.000 0.229 776 R C 2.663 178.848 176.300 -0.192 0.000 1.128 776 R CA 3.104 59.090 56.100 -0.191 0.000 0.960 776 R CB 0.074 30.199 30.300 -0.292 0.000 0.855 776 R HN 0.193 8.158 8.270 -0.179 0.198 0.432 777 L N -0.433 120.482 121.223 -0.513 0.000 2.079 777 L HA -0.288 3.856 4.340 -0.469 -0.085 0.210 777 L C 1.097 177.952 176.870 -0.026 0.000 1.081 777 L CA 3.384 57.949 54.840 -0.460 0.000 0.752 777 L CB -0.351 41.376 42.059 -0.554 0.000 0.896 777 L HN 0.407 8.143 8.230 -0.632 0.115 0.433 778 K N -2.035 118.354 120.400 -0.019 0.000 2.002 778 K HA -0.331 4.076 4.320 0.145 0.000 0.209 778 K C 1.768 178.301 176.600 -0.111 0.000 1.048 778 K CA 2.501 58.796 56.287 0.014 0.000 0.930 778 K CB -0.518 31.995 32.500 0.020 0.000 0.714 778 K HN -0.193 7.847 8.250 -0.076 0.164 0.438 779 N N -2.672 115.986 118.700 -0.070 0.000 2.609 779 N HA -0.161 4.541 4.740 -0.063 0.000 0.190 779 N C -0.441 175.029 175.510 -0.065 0.000 1.157 779 N CA 0.804 53.822 53.050 -0.053 0.000 0.918 779 N CB 0.485 38.967 38.487 -0.008 0.000 0.978 779 N HN -0.378 7.790 8.380 -0.056 0.178 0.448 780 R N -7.353 113.071 120.500 -0.127 0.000 3.281 780 R HA -0.422 3.870 4.340 -0.225 -0.087 0.271 780 R C -1.563 174.757 176.300 0.033 0.000 1.099 780 R CA 0.816 56.835 56.100 -0.134 0.000 0.732 780 R CB -3.739 26.456 30.300 -0.176 0.000 1.269 780 R HN -0.443 7.566 8.270 -0.150 0.171 0.412 781 Y N -1.811 118.484 120.300 -0.008 0.000 2.509 781 Y HA -0.026 4.572 4.550 0.080 0.000 0.270 781 Y C 0.158 176.247 175.900 0.315 0.000 1.103 781 Y CA 1.165 59.325 58.100 0.099 0.000 1.278 781 Y CB 1.653 40.150 38.460 0.062 0.000 1.087 781 Y HN -0.196 8.075 8.280 0.133 0.089 0.542 782 Y N 0.000 120.434 120.300 0.224 0.000 3.007 782 Y HA 0.014 4.696 4.550 0.220 0.000 0.390 782 Y C 0.251 176.218 175.900 0.112 0.000 1.065 782 Y CA -1.856 56.376 58.100 0.220 0.000 1.845 782 Y CB -2.364 36.301 38.460 0.340 0.000 1.828 782 Y HN -0.147 8.346 8.280 0.356 0.000 0.458 783 V N -5.834 114.163 119.914 0.140 0.000 3.444 783 V HA -0.052 4.123 4.120 0.091 0.000 0.271 783 V C -0.490 175.626 176.094 0.038 0.000 1.188 783 V CA 0.518 62.853 62.300 0.057 0.000 1.168 783 V CB -0.438 31.369 31.823 -0.026 0.000 0.810 783 V HN -0.636 7.468 8.190 0.051 0.116 0.500 784 S N 0.194 115.924 115.700 0.050 0.000 2.547 784 S HA 0.211 4.691 4.470 0.018 0.000 0.281 784 S C 0.525 175.150 174.600 0.041 0.000 1.118 784 S CA -1.662 56.552 58.200 0.024 0.000 0.947 784 S CB 3.188 66.384 63.200 -0.006 0.000 1.053 784 S HN -0.684 7.575 8.310 0.092 0.106 0.482 785 K N 5.829 126.246 120.400 0.027 0.000 2.020 785 K HA -0.443 3.884 4.320 0.012 0.000 0.212 785 K C 1.219 177.882 176.600 0.104 0.000 1.050 785 K CA 3.609 59.917 56.287 0.034 0.000 0.929 785 K CB -0.457 32.041 32.500 -0.003 0.000 0.714 785 K HN 0.609 8.868 8.250 0.014 0.000 0.443 786 K N 0.616 121.052 120.400 0.060 0.000 2.155 786 K HA -0.136 4.251 4.320 0.111 0.000 0.203 786 K C 2.322 178.927 176.600 0.008 0.000 1.052 786 K CA 2.406 58.728 56.287 0.060 0.000 0.948 786 K CB -0.949 31.570 32.500 0.033 0.000 0.728 786 K HN -0.041 8.228 8.250 0.033 0.000 0.448 787 L N -0.299 120.918 121.223 -0.011 0.000 1.978 787 L HA -0.440 3.908 4.340 0.014 0.000 0.218 787 L C 1.835 178.539 176.870 -0.277 0.000 1.075 787 L CA 3.326 58.142 54.840 -0.039 0.000 0.767 787 L CB -0.538 41.534 42.059 0.022 0.000 0.890 787 L HN -0.277 7.877 8.230 0.007 0.081 0.434 788 F N -1.640 117.884 119.950 -0.712 0.000 2.085 788 F HA -0.518 2.178 4.527 -3.051 0.000 0.299 788 F C 1.160 176.696 175.800 -0.440 0.000 1.096 788 F CA 3.442 60.709 58.000 -1.223 0.000 1.227 788 F CB -0.297 38.342 39.000 -0.601 0.000 0.983 788 F HN -0.670 7.507 8.300 -0.204 0.000 0.482 789 M N -0.224 119.186 119.600 -0.316 0.000 2.066 789 M HA -0.584 3.675 4.480 -0.368 0.000 0.259 789 M C 2.009 178.146 176.300 -0.273 0.000 1.074 789 M CA 4.340 59.513 55.300 -0.213 0.000 1.114 789 M CB -0.060 32.624 32.600 0.140 0.000 1.306 789 M HN -0.635 7.580 8.290 0.050 0.105 0.411 790 A N -1.964 120.763 122.820 -0.155 0.000 2.067 790 A HA -0.425 3.826 4.320 -0.115 0.000 0.224 790 A C 1.569 179.030 177.584 -0.205 0.000 1.172 790 A CA 3.011 54.968 52.037 -0.133 0.000 0.662 790 A CB -1.119 17.850 19.000 -0.052 0.000 0.814 790 A HN 0.704 8.690 8.150 -0.092 0.109 0.468 791 D N -2.228 118.009 120.400 -0.271 0.000 2.144 791 D HA -0.155 4.382 4.640 -0.171 0.000 0.207 791 D C 2.123 178.143 176.300 -0.467 0.000 0.970 791 D CA 3.250 57.102 54.000 -0.247 0.000 0.853 791 D CB 0.011 40.784 40.800 -0.045 0.000 1.007 791 D HN -0.574 7.439 8.370 -0.334 0.157 0.469 792 L N 0.771 121.569 121.223 -0.708 0.000 2.005 792 L HA 0.044 3.806 4.340 -0.963 0.000 0.207 792 L C 1.993 177.902 176.870 -1.602 0.000 1.072 792 L CA 2.610 56.788 54.840 -1.103 0.000 0.744 792 L CB -0.656 40.730 42.059 -1.121 0.000 0.895 792 L HN 0.129 7.843 8.230 -0.759 0.061 0.433 793 Q N -2.226 116.995 119.800 -0.965 0.000 2.133 793 Q HA -0.474 3.704 4.340 -0.271 0.000 0.208 793 Q C 2.646 178.312 176.000 -0.557 0.000 0.991 793 Q CA 3.538 59.028 55.803 -0.521 0.000 0.867 793 Q CB -0.453 28.230 28.738 -0.092 0.000 0.911 793 Q HN 0.413 8.177 8.270 -0.653 0.114 0.417 794 R N -1.111 119.083 120.500 -0.509 0.000 2.080 794 R HA -0.311 3.838 4.340 -0.318 0.000 0.236 794 R C 2.221 178.234 176.300 -0.479 0.000 1.137 794 R CA 2.901 58.767 56.100 -0.390 0.000 0.943 794 R CB -0.827 29.315 30.300 -0.263 0.000 0.846 794 R HN -0.784 7.016 8.270 -0.476 0.184 0.431 795 V N -0.582 118.926 119.914 -0.675 0.000 2.317 795 V HA -0.357 3.843 4.120 -0.400 -0.320 0.251 795 V C 1.898 177.488 176.094 -0.840 0.000 1.065 795 V CA 3.145 65.017 62.300 -0.713 0.000 1.049 795 V CB -1.088 30.229 31.823 -0.843 0.000 0.651 795 V HN 0.047 7.618 8.190 -0.740 0.175 0.450 796 F N -1.362 118.097 119.950 -0.817 0.000 2.134 796 F HA -0.294 3.664 4.527 -0.948 0.000 0.299 796 F C 1.982 177.469 175.800 -0.522 0.000 1.097 796 F CA 2.800 60.349 58.000 -0.751 0.000 1.264 796 F CB -1.834 36.792 39.000 -0.623 0.000 1.001 796 F HN -0.247 7.168 8.300 -1.473 0.001 0.479 797 T N -0.823 113.566 114.554 -0.276 0.000 2.607 797 T HA -0.587 3.604 4.350 -0.264 0.000 0.267 797 T C 2.336 176.886 174.700 -0.250 0.000 1.049 797 T CA 4.425 66.358 62.100 -0.277 0.000 1.162 797 T CB -0.078 68.596 68.868 -0.322 0.000 0.863 797 T HN 0.177 8.126 8.240 -0.327 0.095 0.424 798 N N 1.794 120.373 118.700 -0.203 0.000 2.104 798 N HA -0.392 4.290 4.740 -0.097 0.000 0.190 798 N C 1.888 177.331 175.510 -0.113 0.000 1.024 798 N CA 3.111 56.094 53.050 -0.110 0.000 0.853 798 N CB -0.717 37.767 38.487 -0.005 0.000 1.008 798 N HN -0.100 8.145 8.380 -0.226 0.000 0.424 799 C N 0.746 119.990 119.300 -0.093 0.000 2.413 799 C HA -0.349 4.155 4.460 0.073 0.000 0.276 799 C C 0.790 175.716 174.990 -0.107 0.000 1.248 799 C CA 3.547 62.561 59.018 -0.007 0.000 1.742 799 C CB 0.391 28.206 27.740 0.126 0.000 2.017 799 C HN -0.409 7.727 8.230 -0.157 0.000 0.481 800 K N -3.542 116.675 120.400 -0.305 0.000 2.365 800 K HA -0.097 3.919 4.320 -0.506 0.000 0.197 800 K C 1.310 177.858 176.600 -0.086 0.000 1.042 800 K CA 1.758 57.771 56.287 -0.458 0.000 0.987 800 K CB 0.069 32.075 32.500 -0.823 0.000 0.779 800 K HN -0.252 7.721 8.250 -0.316 0.087 0.484 801 E N -1.730 118.411 120.200 -0.099 0.000 2.047 801 E HA -0.220 4.110 4.350 -0.033 0.000 0.191 801 E C 0.821 177.461 176.600 0.067 0.000 0.987 801 E CA 2.512 58.892 56.400 -0.034 0.000 0.799 801 E CB 0.276 29.942 29.700 -0.057 0.000 0.752 801 E HN -0.115 7.890 8.360 -0.150 0.266 0.449 802 Y N -2.859 117.361 120.300 -0.133 0.000 2.740 802 Y HA 0.139 4.644 4.550 -0.074 0.000 0.257 802 Y C -0.456 175.428 175.900 -0.026 0.000 1.064 802 Y CA 0.230 58.251 58.100 -0.132 0.000 1.351 802 Y CB 1.816 40.074 38.460 -0.337 0.000 1.439 802 Y HN -0.545 7.715 8.280 -0.033 0.000 0.488 803 N N 3.122 121.521 118.700 -0.503 0.000 2.374 803 N HA -0.067 4.240 4.740 -0.721 0.000 0.269 803 N C -2.435 173.106 175.510 0.051 0.000 1.310 803 N CA -0.093 52.726 53.050 -0.385 0.000 0.877 803 N CB -0.082 38.291 38.487 -0.191 0.000 1.096 803 N HN -0.084 8.019 8.380 -0.462 0.000 0.484 804 P HA 0.130 4.598 4.420 0.079 0.000 0.268 804 P C -1.474 175.856 177.300 0.051 0.000 1.208 804 P CA -0.814 62.333 63.100 0.079 0.000 0.777 804 P CB 0.006 31.739 31.700 0.055 0.000 0.875 805 P HA -0.093 3.934 4.420 -0.655 0.000 0.242 805 P C -0.998 176.183 177.300 -0.197 0.000 1.197 805 P CA 1.498 64.233 63.100 -0.608 0.000 0.765 805 P CB 0.536 31.593 31.700 -1.071 0.000 0.936 806 E N -4.810 115.344 120.200 -0.077 0.000 2.539 806 E HA 0.096 4.427 4.350 -0.032 0.000 0.215 806 E C 0.518 177.134 176.600 0.026 0.000 0.965 806 E CA -0.404 55.981 56.400 -0.025 0.000 1.019 806 E CB -0.124 29.559 29.700 -0.028 0.000 1.059 806 E HN -0.260 7.966 8.360 -0.061 0.097 0.496 807 S N 0.956 116.703 115.700 0.078 0.000 2.786 807 S HA -0.088 4.434 4.470 0.087 0.000 0.223 807 S C -0.078 174.542 174.600 0.033 0.000 0.956 807 S CA 1.544 59.820 58.200 0.125 0.000 0.961 807 S CB 0.663 64.038 63.200 0.291 0.000 0.784 807 S HN -0.426 7.801 8.310 0.083 0.133 0.519 808 E N -2.212 118.013 120.200 0.040 0.000 3.991 808 E HA -0.440 3.953 4.350 0.073 0.000 0.331 808 E C -0.824 175.842 176.600 0.110 0.000 0.628 808 E CA 2.033 58.456 56.400 0.040 0.000 1.192 808 E CB -1.919 27.754 29.700 -0.044 0.000 1.683 808 E HN 0.055 8.323 8.360 0.054 0.124 0.416 809 Y N -1.773 118.648 120.300 0.201 0.000 2.159 809 Y HA -0.289 4.209 4.550 -0.087 0.000 0.285 809 Y C 1.476 177.482 175.900 0.177 0.000 1.106 809 Y CA 3.375 61.520 58.100 0.075 0.000 1.095 809 Y CB 0.016 38.484 38.460 0.013 0.000 1.015 809 Y HN -0.328 7.880 8.280 0.166 0.172 0.491 810 Y N -0.471 119.974 120.300 0.241 0.000 2.053 810 Y HA -0.395 4.259 4.550 0.173 0.000 0.277 810 Y C 1.571 177.549 175.900 0.130 0.000 1.159 810 Y CA 2.016 60.209 58.100 0.155 0.000 1.125 810 Y CB -0.209 38.301 38.460 0.083 0.000 0.969 810 Y HN -0.596 7.980 8.280 0.493 0.000 0.492 811 K N -2.075 118.630 120.400 0.509 0.000 2.127 811 K HA -0.456 4.101 4.320 0.394 0.000 0.208 811 K C 2.181 178.940 176.600 0.264 0.000 1.047 811 K CA 3.169 59.651 56.287 0.325 0.000 0.927 811 K CB -1.249 31.338 32.500 0.145 0.000 0.716 811 K HN 0.224 8.689 8.250 0.358 0.000 0.450 812 C N -0.899 118.564 119.300 0.271 0.000 2.413 812 C HA -0.278 4.326 4.460 0.239 0.000 0.276 812 C C 1.581 176.764 174.990 0.322 0.000 1.248 812 C CA 3.903 63.078 59.018 0.261 0.000 1.742 812 C CB -1.565 26.289 27.740 0.191 0.000 2.017 812 C HN -0.390 7.914 8.230 0.281 0.095 0.481 813 A N -0.076 122.995 122.820 0.418 0.000 1.873 813 A HA -0.447 4.197 4.320 0.540 0.000 0.218 813 A C 1.750 179.234 177.584 -0.166 0.000 1.193 813 A CA 3.519 55.708 52.037 0.252 0.000 0.629 813 A CB -1.251 17.748 19.000 -0.001 0.000 0.826 813 A HN 0.127 8.420 8.150 0.413 0.105 0.447 814 N N -1.743 116.916 118.700 -0.070 0.000 2.223 814 N HA -0.285 4.274 4.740 -0.302 0.000 0.185 814 N C 2.463 177.930 175.510 -0.072 0.000 1.016 814 N CA 2.737 55.716 53.050 -0.118 0.000 0.863 814 N CB 0.348 38.881 38.487 0.076 0.000 0.983 814 N HN -0.494 7.872 8.380 0.080 0.062 0.429 815 I N 0.790 121.396 120.570 0.061 0.000 2.110 815 I HA -0.458 3.777 4.170 0.109 0.000 0.236 815 I C 1.514 177.704 176.117 0.122 0.000 1.068 815 I CA 3.989 65.368 61.300 0.131 0.000 1.333 815 I CB 0.078 38.206 38.000 0.214 0.000 1.054 815 I HN 0.229 8.270 8.210 0.117 0.239 0.402 816 L N 0.168 121.496 121.223 0.175 0.000 1.994 816 L HA -0.396 3.819 4.340 -0.208 0.000 0.208 816 L C 1.918 178.805 176.870 0.028 0.000 1.071 816 L CA 3.452 58.362 54.840 0.117 0.000 0.745 816 L CB -0.543 41.736 42.059 0.366 0.000 0.892 816 L HN 0.141 8.521 8.230 0.249 0.000 0.431 817 E N -0.996 118.964 120.200 -0.400 0.000 2.169 817 E HA -0.503 3.226 4.350 -1.034 0.000 0.202 817 E C 2.270 178.731 176.600 -0.232 0.000 1.016 817 E CA 3.544 59.413 56.400 -0.885 0.000 0.817 817 E CB -0.433 28.290 29.700 -1.628 0.000 0.736 817 E HN 0.360 8.367 8.360 -0.424 0.099 0.462 818 K N -1.172 119.130 120.400 -0.164 0.000 2.001 818 K HA -0.287 3.978 4.320 -0.092 0.000 0.208 818 K C 1.852 178.534 176.600 0.138 0.000 1.048 818 K CA 2.793 59.066 56.287 -0.023 0.000 0.932 818 K CB -0.446 32.055 32.500 0.002 0.000 0.715 818 K HN -0.670 7.359 8.250 -0.177 0.114 0.437 819 F N 1.584 121.493 119.950 -0.068 0.000 2.043 819 F HA -0.433 4.063 4.527 -0.052 0.000 0.297 819 F C 1.785 177.632 175.800 0.078 0.000 1.121 819 F CA 3.467 61.404 58.000 -0.106 0.000 1.199 819 F CB -0.143 38.514 39.000 -0.572 0.000 0.968 819 F HN -0.600 7.719 8.300 0.128 0.057 0.478 820 F N -0.265 119.823 119.950 0.230 0.000 2.141 820 F HA -0.586 4.107 4.527 0.276 0.000 0.300 820 F C 0.943 176.890 175.800 0.244 0.000 1.079 820 F CA 3.651 61.820 58.000 0.282 0.000 1.264 820 F CB -0.268 39.003 39.000 0.452 0.000 1.011 820 F HN 0.680 9.265 8.300 0.669 0.116 0.487 821 F N -1.857 118.042 119.950 -0.085 0.000 2.171 821 F HA -0.368 3.922 4.527 -0.395 0.000 0.300 821 F C 1.715 177.360 175.800 -0.258 0.000 1.090 821 F CA 2.221 60.095 58.000 -0.210 0.000 1.293 821 F CB -0.724 38.264 39.000 -0.019 0.000 1.013 821 F HN -0.008 8.341 8.300 0.473 0.234 0.486 822 S N -1.286 114.357 115.700 -0.095 0.000 2.428 822 S HA -0.269 4.114 4.470 -0.145 0.000 0.230 822 S C 2.167 176.591 174.600 -0.293 0.000 1.014 822 S CA 3.193 61.277 58.200 -0.193 0.000 0.957 822 S CB -0.016 63.070 63.200 -0.190 0.000 0.784 822 S HN 0.081 8.223 8.310 -0.057 0.134 0.499 823 K N 2.769 122.931 120.400 -0.396 0.000 1.984 823 K HA -0.152 3.965 4.320 -0.339 0.000 0.209 823 K C 2.428 178.852 176.600 -0.293 0.000 1.046 823 K CA 2.180 58.253 56.287 -0.357 0.000 0.934 823 K CB -0.203 32.109 32.500 -0.314 0.000 0.717 823 K HN -0.328 7.534 8.250 -0.419 0.137 0.438 824 I N -2.921 117.427 120.570 -0.370 0.000 2.099 824 I HA -0.479 3.503 4.170 -0.313 0.000 0.239 824 I C 1.856 177.805 176.117 -0.279 0.000 1.066 824 I CA 3.816 64.907 61.300 -0.348 0.000 1.324 824 I CB -1.058 36.678 38.000 -0.441 0.000 1.037 824 I HN 0.172 8.101 8.210 -0.467 0.000 0.401 825 K N -1.671 118.547 120.400 -0.304 0.000 2.160 825 K HA -0.360 3.822 4.320 -0.231 0.000 0.206 825 K C 2.608 179.100 176.600 -0.180 0.000 1.047 825 K CA 3.052 59.194 56.287 -0.241 0.000 0.930 825 K CB -0.656 31.697 32.500 -0.246 0.000 0.720 825 K HN -0.374 7.655 8.250 -0.368 0.000 0.450 826 E N -1.669 118.422 120.200 -0.181 0.000 2.112 826 E HA -0.260 4.017 4.350 -0.122 0.000 0.190 826 E C 0.596 177.121 176.600 -0.124 0.000 0.979 826 E CA 2.078 58.393 56.400 -0.141 0.000 0.814 826 E CB 0.056 29.670 29.700 -0.144 0.000 0.762 826 E HN -0.568 7.559 8.360 -0.213 0.104 0.460 827 A N -2.670 120.059 122.820 -0.151 0.000 2.302 827 A HA -0.016 4.246 4.320 -0.097 0.000 0.219 827 A C -0.336 177.174 177.584 -0.124 0.000 1.243 827 A CA -0.323 51.633 52.037 -0.135 0.000 0.856 827 A CB -0.061 18.832 19.000 -0.180 0.000 0.893 827 A HN -0.112 7.709 8.150 -0.188 0.216 0.491 828 G N -1.731 106.995 108.800 -0.123 0.000 2.200 828 G HA2 -0.394 3.499 3.960 -0.111 0.000 0.267 828 G HA3 -0.394 3.480 3.960 -0.078 0.039 0.267 828 G C 0.569 175.401 174.900 -0.113 0.000 0.993 828 G CA 1.355 46.391 45.100 -0.105 0.000 0.701 828 G HN -0.701 7.278 8.290 -0.133 0.231 0.524 829 L N -0.690 120.445 121.223 -0.147 0.000 1.909 829 L HA -0.223 4.054 4.340 -0.105 0.000 0.216 829 L C 1.060 177.866 176.870 -0.108 0.000 1.097 829 L CA 1.654 56.415 54.840 -0.132 0.000 0.777 829 L CB 0.180 42.129 42.059 -0.185 0.000 0.887 829 L HN -0.315 7.651 8.230 -0.175 0.160 0.432 830 I N -4.513 115.970 120.570 -0.145 0.000 3.229 830 I HA -0.443 3.676 4.170 -0.086 0.000 0.341 830 I C -0.253 175.780 176.117 -0.140 0.000 1.181 830 I CA 2.054 63.254 61.300 -0.167 0.000 1.491 830 I CB 0.275 38.054 38.000 -0.368 0.000 1.281 830 I HN -0.221 7.879 8.210 -0.183 0.000 0.524 831 D N 4.668 125.009 120.400 -0.098 0.000 2.430 831 D HA -0.028 4.557 4.640 -0.093 0.000 0.289 831 D C -1.525 174.742 176.300 -0.055 0.000 1.215 831 D CA -0.455 53.501 54.000 -0.075 0.000 0.838 831 D CB 1.302 42.075 40.800 -0.046 0.000 1.290 831 D HN 0.434 8.760 8.370 -0.073 0.000 0.521 832 K N 0.000 120.374 120.400 -0.043 0.000 2.780 832 K HA 0.000 4.337 4.320 0.029 0.000 0.191 832 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 832 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 832 K HN 0.000 8.219 8.250 -0.052 0.000 0.543