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 1zs5_1_A DATA FIRST_RESID 715 DATA SEQUENCE GSHMSKEPRD PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI DATA SEQUENCE RFPMDLKTMS ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN DATA SEQUENCE ILEKFFFSKI KEAGLIDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 715 G HA2 0.000 nan 3.960 nan 0.000 0.244 715 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 715 G C 0.000 174.912 174.900 0.020 0.000 0.946 715 G CA 0.000 45.106 45.100 0.010 0.000 0.502 716 S N 0.253 115.955 115.700 0.003 0.000 2.801 716 S HA 0.264 4.775 4.470 0.070 0.000 0.312 716 S C -1.483 173.130 174.600 0.021 0.000 1.112 716 S CA -0.727 57.472 58.200 -0.001 0.000 0.943 716 S CB 1.537 64.676 63.200 -0.103 0.000 1.269 716 S HN 0.246 8.549 8.310 -0.013 0.000 0.558 717 H N -3.468 115.598 119.070 -0.008 0.000 2.587 717 H HA 0.378 4.929 4.556 -0.009 0.000 0.325 717 H C -0.843 174.479 175.328 -0.010 0.000 1.012 717 H CA -0.438 55.605 56.048 -0.009 0.000 1.213 717 H CB 0.777 30.533 29.762 -0.010 0.000 1.431 717 H HN 0.271 8.275 8.280 -0.460 0.000 0.492 718 M N 3.522 123.102 119.600 -0.034 0.000 2.447 718 M HA 0.030 4.448 4.480 -0.104 0.000 0.255 718 M C -0.941 175.364 176.300 0.008 0.000 1.289 718 M CA -0.183 55.084 55.300 -0.054 0.000 1.128 718 M CB 1.069 33.631 32.600 -0.063 0.000 1.540 718 M HN 0.309 8.607 8.290 0.014 0.000 0.557 719 S N 0.442 116.157 115.700 0.025 0.000 3.391 719 S HA -0.193 4.287 4.470 0.016 0.000 0.458 719 S C -1.308 173.293 174.600 0.002 0.000 0.812 719 S CA 0.922 59.133 58.200 0.018 0.000 1.366 719 S CB 0.178 63.395 63.200 0.030 0.000 0.943 719 S HN -0.081 8.247 8.310 0.029 0.000 0.680 720 K N 0.865 121.264 120.400 -0.001 0.000 2.887 720 K HA 0.175 4.492 4.320 -0.005 0.000 0.165 720 K C -2.051 174.549 176.600 -0.000 0.000 1.121 720 K CA -0.088 56.197 56.287 -0.003 0.000 1.128 720 K CB 0.430 32.926 32.500 -0.006 0.000 0.763 720 K HN -0.049 8.202 8.250 0.001 0.000 0.422 721 E N -2.548 117.652 120.200 0.000 0.000 2.311 721 E HA 0.432 4.785 4.350 0.006 0.000 0.281 721 E C -2.816 173.785 176.600 0.003 0.000 0.905 721 E CA -2.914 53.488 56.400 0.003 0.000 0.778 721 E CB 0.667 30.369 29.700 0.003 0.000 1.240 721 E HN -0.468 7.891 8.360 -0.001 0.000 0.410 722 P HA 0.001 4.421 4.420 -0.001 0.000 0.274 722 P C -0.684 176.619 177.300 0.006 0.000 1.264 722 P CA -0.273 62.829 63.100 0.004 0.000 0.795 722 P CB 0.804 32.510 31.700 0.011 0.000 1.064 723 R N -0.831 119.673 120.500 0.007 0.000 2.472 723 R HA 0.261 4.605 4.340 0.007 0.000 0.294 723 R C -0.977 175.330 176.300 0.011 0.000 1.243 723 R CA -1.269 54.836 56.100 0.008 0.000 1.023 723 R CB 1.127 31.430 30.300 0.006 0.000 1.157 723 R HN 0.250 8.524 8.270 0.007 0.000 0.530 724 D N 3.076 123.482 120.400 0.011 0.000 11.016 724 D HA -0.275 4.369 4.640 0.008 0.000 0.361 724 D C -0.672 175.641 176.300 0.022 0.000 3.114 724 D CA 0.967 54.974 54.000 0.011 0.000 2.623 724 D CB 0.202 41.006 40.800 0.007 0.000 1.149 724 D HN 0.234 8.610 8.370 0.009 0.000 0.935 725 P HA -0.034 4.420 4.420 0.056 0.000 0.225 725 P C 0.786 178.125 177.300 0.065 0.000 1.156 725 P CA 1.933 65.059 63.100 0.043 0.000 0.787 725 P CB 0.430 32.142 31.700 0.021 0.000 0.802 726 D N -0.511 119.908 120.400 0.030 0.000 2.077 726 D HA -0.253 4.386 4.640 -0.002 0.000 0.193 726 D C 2.186 178.538 176.300 0.087 0.000 0.989 726 D CA 3.975 57.993 54.000 0.031 0.000 0.831 726 D CB -0.279 40.522 40.800 0.000 0.000 0.979 726 D HN 0.142 8.487 8.370 0.013 0.033 0.449 727 Q N -1.262 118.570 119.800 0.054 0.000 2.061 727 Q HA -0.337 4.033 4.340 0.050 0.000 0.204 727 Q C 2.581 178.609 176.000 0.048 0.000 0.984 727 Q CA 2.769 58.600 55.803 0.047 0.000 0.846 727 Q CB -0.031 28.720 28.738 0.023 0.000 0.902 727 Q HN -0.355 7.935 8.270 0.034 0.000 0.421 728 L N -0.042 121.206 121.223 0.042 0.000 2.043 728 L HA -0.380 3.947 4.340 -0.021 0.000 0.212 728 L C 1.140 178.015 176.870 0.008 0.000 1.075 728 L CA 2.653 57.501 54.840 0.013 0.000 0.752 728 L CB -0.680 41.397 42.059 0.030 0.000 0.891 728 L HN -0.502 7.753 8.230 0.042 0.000 0.432 729 Y N -0.302 119.971 120.300 -0.046 0.000 2.014 729 Y HA -0.527 3.999 4.550 -0.041 0.000 0.270 729 Y C 1.931 177.790 175.900 -0.068 0.000 1.145 729 Y CA 3.462 61.536 58.100 -0.044 0.000 1.106 729 Y CB -0.239 38.211 38.460 -0.017 0.000 0.968 729 Y HN -0.002 8.211 8.280 0.211 0.194 0.484 730 S N -2.333 113.413 115.700 0.078 0.000 2.399 730 S HA -0.448 3.932 4.470 -0.150 0.000 0.231 730 S C 2.160 176.686 174.600 -0.124 0.000 1.022 730 S CA 3.385 61.560 58.200 -0.041 0.000 0.983 730 S CB -0.284 62.976 63.200 0.101 0.000 0.803 730 S HN -0.490 8.021 8.310 0.335 0.000 0.480 731 T N 6.232 120.725 114.554 -0.102 0.000 2.635 731 T HA -0.398 3.906 4.350 -0.077 0.000 0.267 731 T C 1.853 176.411 174.700 -0.236 0.000 1.040 731 T CA 5.126 67.153 62.100 -0.121 0.000 1.156 731 T CB -0.106 68.706 68.868 -0.092 0.000 0.863 731 T HN 0.032 8.147 8.240 -0.050 0.096 0.430 732 L N -0.257 120.711 121.223 -0.424 0.000 2.083 732 L HA -0.416 3.352 4.340 -0.954 0.000 0.209 732 L C 1.508 178.020 176.870 -0.596 0.000 1.083 732 L CA 3.137 57.440 54.840 -0.894 0.000 0.752 732 L CB -0.634 40.658 42.059 -1.279 0.000 0.899 732 L HN 0.040 8.049 8.230 -0.368 0.000 0.433 733 K N -0.721 119.430 120.400 -0.416 0.000 2.147 733 K HA -0.409 3.788 4.320 -0.205 0.000 0.205 733 K C 2.258 178.798 176.600 -0.100 0.000 1.049 733 K CA 3.560 59.705 56.287 -0.236 0.000 0.936 733 K CB -0.228 32.123 32.500 -0.249 0.000 0.722 733 K HN -0.342 7.543 8.250 -0.445 0.098 0.446 734 S N 0.174 115.823 115.700 -0.085 0.000 2.362 734 S HA -0.224 4.255 4.470 0.014 0.000 0.221 734 S C 1.993 176.631 174.600 0.063 0.000 1.032 734 S CA 3.790 61.989 58.200 -0.002 0.000 0.973 734 S CB 0.039 63.235 63.200 -0.005 0.000 0.849 734 S HN 0.106 8.111 8.310 -0.133 0.225 0.465 735 I N 2.613 123.223 120.570 0.067 0.000 2.208 735 I HA -0.496 3.840 4.170 0.277 0.000 0.245 735 I C 1.617 177.914 176.117 0.299 0.000 1.097 735 I CA 4.117 65.561 61.300 0.241 0.000 1.363 735 I CB -0.239 37.939 38.000 0.296 0.000 1.051 735 I HN 0.225 8.419 8.210 -0.027 0.000 0.413 736 L N -0.989 120.370 121.223 0.226 0.000 2.093 736 L HA -0.390 4.065 4.340 0.192 0.000 0.208 736 L C 2.051 178.987 176.870 0.111 0.000 1.085 736 L CA 3.717 58.664 54.840 0.179 0.000 0.755 736 L CB -0.585 41.554 42.059 0.134 0.000 0.904 736 L HN 0.017 8.320 8.230 0.126 0.003 0.435 737 Q N -1.857 117.994 119.800 0.085 0.000 2.096 737 Q HA -0.420 3.951 4.340 0.052 0.000 0.204 737 Q C 2.939 178.986 176.000 0.079 0.000 0.982 737 Q CA 3.267 59.110 55.803 0.066 0.000 0.850 737 Q CB -0.551 28.218 28.738 0.053 0.000 0.901 737 Q HN -0.339 7.891 8.270 0.071 0.082 0.422 738 Q N -0.649 119.223 119.800 0.121 0.000 2.036 738 Q HA -0.158 4.204 4.340 0.037 0.000 0.195 738 Q C 2.553 178.559 176.000 0.009 0.000 0.971 738 Q CA 2.233 58.087 55.803 0.087 0.000 0.826 738 Q CB 0.074 28.971 28.738 0.266 0.000 0.896 738 Q HN -0.197 8.080 8.270 0.157 0.088 0.449 739 V N 0.276 120.278 119.914 0.148 0.000 2.278 739 V HA -0.475 3.689 4.120 0.072 0.000 0.251 739 V C 1.436 177.598 176.094 0.113 0.000 1.062 739 V CA 4.722 67.114 62.300 0.153 0.000 1.038 739 V CB -0.288 31.692 31.823 0.263 0.000 0.646 739 V HN 0.451 8.710 8.190 0.288 0.104 0.447 740 K N -3.705 116.746 120.400 0.085 0.000 2.025 740 K HA -0.252 4.111 4.320 0.071 0.000 0.207 740 K C 0.799 177.434 176.600 0.060 0.000 1.049 740 K CA 2.246 58.572 56.287 0.065 0.000 0.933 740 K CB 0.437 32.965 32.500 0.047 0.000 0.714 740 K HN 0.001 8.187 8.250 0.091 0.119 0.438 741 S N -3.050 112.682 115.700 0.053 0.000 2.447 741 S HA -0.256 4.241 4.470 0.044 0.000 0.233 741 S C 0.423 175.062 174.600 0.065 0.000 1.006 741 S CA 1.901 60.129 58.200 0.046 0.000 0.957 741 S CB 0.378 63.599 63.200 0.035 0.000 0.773 741 S HN -0.647 7.695 8.310 0.053 0.000 0.507 742 H N 2.482 121.492 119.070 -0.100 0.000 2.964 742 H HA -0.059 4.400 4.556 -0.163 0.000 0.328 742 H C 0.535 175.834 175.328 -0.049 0.000 1.030 742 H CA -0.285 55.675 56.048 -0.146 0.000 1.445 742 H CB 1.373 30.970 29.762 -0.275 0.000 1.449 742 H HN -0.326 7.855 8.280 0.092 0.154 0.581 743 Q N 7.085 126.825 119.800 -0.099 0.000 2.217 743 Q HA -0.326 4.016 4.340 0.004 0.000 0.209 743 Q C 0.161 176.004 176.000 -0.262 0.000 0.988 743 Q CA 3.502 59.230 55.803 -0.124 0.000 0.878 743 Q CB -0.193 28.515 28.738 -0.050 0.000 0.909 743 Q HN 0.500 8.891 8.270 0.202 0.000 0.424 744 S N -0.528 114.670 115.700 -0.838 0.000 2.994 744 S HA -0.109 4.113 4.470 -0.412 0.000 0.247 744 S C -1.302 173.013 174.600 -0.476 0.000 1.323 744 S CA 0.411 58.238 58.200 -0.622 0.000 1.246 744 S CB -0.430 62.357 63.200 -0.689 0.000 0.994 744 S HN -0.667 6.515 8.310 -1.834 0.027 0.484 745 A N -1.474 121.100 122.820 -0.409 0.000 2.600 745 A HA 0.380 4.693 4.320 -0.012 0.000 0.252 745 A C 0.178 177.532 177.584 -0.383 0.000 1.200 745 A CA -0.191 51.717 52.037 -0.215 0.000 0.981 745 A CB 0.689 19.698 19.000 0.015 0.000 1.207 745 A HN -0.340 7.528 8.150 -0.308 0.098 0.577 746 W N -1.859 119.301 121.300 -0.233 0.000 2.364 746 W HA 0.146 4.830 4.660 -0.142 -0.108 0.281 746 W C -1.856 174.470 176.519 -0.322 0.000 1.219 746 W CA 1.824 59.038 57.345 -0.217 0.000 1.220 746 W CB -2.881 26.468 29.460 -0.185 0.000 1.127 746 W HN -0.501 7.393 8.180 -0.476 0.000 0.556 747 P HA -0.136 4.251 4.420 -0.055 0.000 0.242 747 P C -1.367 175.414 177.300 -0.864 0.000 1.197 747 P CA 1.126 63.633 63.100 -0.989 0.000 0.765 747 P CB -0.885 29.758 31.700 -1.762 0.000 0.936 748 F N -7.411 112.476 119.950 -0.105 0.000 2.671 748 F HA 0.341 4.831 4.527 -0.063 0.000 0.303 748 F C 1.118 176.880 175.800 -0.064 0.000 0.935 748 F CA -0.991 56.950 58.000 -0.099 0.000 1.136 748 F CB 0.394 39.270 39.000 -0.206 0.000 0.929 748 F HN -0.466 7.202 8.300 -0.734 0.193 0.659 749 M N 1.021 120.668 119.600 0.079 0.000 2.115 749 M HA -0.377 4.136 4.480 0.055 0.000 0.258 749 M C -0.509 175.822 176.300 0.051 0.000 1.071 749 M CA 4.040 59.375 55.300 0.058 0.000 1.100 749 M CB 0.591 33.221 32.600 0.051 0.000 1.292 749 M HN 0.304 8.489 8.290 0.013 0.113 0.415 750 E N -1.753 118.481 120.200 0.056 0.000 2.349 750 E HA 0.165 4.536 4.350 0.036 0.000 0.262 750 E C -1.846 174.778 176.600 0.041 0.000 1.088 750 E CA -2.725 53.703 56.400 0.047 0.000 0.899 750 E CB -0.325 29.408 29.700 0.055 0.000 1.044 750 E HN -0.537 7.864 8.360 0.068 0.000 0.420 751 P HA 0.107 4.536 4.420 0.016 0.000 0.274 751 P C -1.014 176.283 177.300 -0.006 0.000 1.231 751 P CA -0.127 62.978 63.100 0.009 0.000 0.790 751 P CB 0.619 32.318 31.700 -0.001 0.000 0.951 752 V N -2.345 117.546 119.914 -0.038 0.000 2.732 752 V HA 0.226 4.316 4.120 -0.050 0.000 0.310 752 V C -0.629 175.380 176.094 -0.143 0.000 1.053 752 V CA -1.721 60.526 62.300 -0.089 0.000 0.957 752 V CB 1.079 32.820 31.823 -0.137 0.000 1.018 752 V HN -0.160 8.007 8.190 -0.038 0.000 0.452 753 K N 2.983 123.290 120.400 -0.155 0.000 2.797 753 K HA -0.132 4.118 4.320 -0.117 0.000 0.307 753 K C -0.058 176.395 176.600 -0.246 0.000 1.072 753 K CA 0.935 57.127 56.287 -0.158 0.000 0.981 753 K CB 0.637 33.059 32.500 -0.131 0.000 1.078 753 K HN 0.248 8.417 8.250 -0.134 0.000 0.459 754 R N -2.995 117.377 120.500 -0.214 0.000 2.191 754 R HA 0.034 4.189 4.340 -0.307 0.000 0.196 754 R C 0.377 176.541 176.300 -0.226 0.000 0.991 754 R CA 1.532 57.490 56.100 -0.237 0.000 1.075 754 R CB 0.630 30.840 30.300 -0.149 0.000 1.040 754 R HN 0.279 8.453 8.270 -0.161 0.000 0.526 755 T N -6.054 108.401 114.554 -0.166 0.000 3.200 755 T HA 0.177 4.484 4.350 -0.073 0.000 0.284 755 T C -0.537 174.088 174.700 -0.126 0.000 1.009 755 T CA -0.702 61.332 62.100 -0.110 0.000 0.907 755 T CB 0.602 69.428 68.868 -0.070 0.000 1.120 755 T HN -0.606 7.544 8.240 -0.150 0.000 0.534 756 E N 0.841 120.934 120.200 -0.177 0.000 2.358 756 E HA -0.041 4.250 4.350 -0.099 0.000 0.195 756 E C -0.498 175.989 176.600 -0.188 0.000 1.010 756 E CA -0.480 55.833 56.400 -0.146 0.000 0.856 756 E CB -0.152 29.466 29.700 -0.137 0.000 0.795 756 E HN -0.201 7.964 8.360 -0.225 0.060 0.504 757 A N 1.064 123.711 122.820 -0.288 0.000 2.320 757 A HA 0.248 4.332 4.320 -0.393 0.000 0.287 757 A C -2.329 175.134 177.584 -0.202 0.000 1.181 757 A CA -2.234 49.570 52.037 -0.389 0.000 0.831 757 A CB -0.010 18.558 19.000 -0.720 0.000 1.102 757 A HN -0.185 7.732 8.150 -0.328 0.036 0.513 758 P HA -0.162 4.254 4.420 -0.007 0.000 0.258 758 P C -0.700 176.635 177.300 0.059 0.000 1.563 758 P CA 0.119 63.218 63.100 -0.002 0.000 1.241 758 P CB -1.489 30.232 31.700 0.036 0.000 1.811 759 G N 1.817 110.647 108.800 0.051 0.000 3.043 759 G HA2 -0.309 3.698 3.960 0.079 0.000 0.239 759 G HA3 -0.309 3.720 3.960 0.116 0.000 0.239 759 G C -2.181 172.794 174.900 0.124 0.000 1.042 759 G CA -0.357 44.800 45.100 0.095 0.000 1.189 759 G HN -0.035 8.256 8.290 0.028 0.016 0.578 760 Y N 3.329 123.605 120.300 -0.041 0.000 2.662 760 Y HA 0.127 4.656 4.550 -0.035 0.000 0.335 760 Y C -0.834 175.135 175.900 0.115 0.000 1.066 760 Y CA -1.721 56.355 58.100 -0.039 0.000 1.116 760 Y CB 2.754 41.113 38.460 -0.168 0.000 1.308 760 Y HN -0.706 7.680 8.280 0.176 0.000 0.502 761 Y N -0.536 119.044 120.300 -1.200 0.000 2.769 761 Y HA -0.466 3.598 4.550 -0.811 0.000 0.487 761 Y C -0.718 174.978 175.900 -0.341 0.000 1.131 761 Y CA 3.050 60.754 58.100 -0.660 0.000 2.888 761 Y CB -0.804 37.537 38.460 -0.199 0.000 0.920 761 Y HN 0.536 7.483 8.280 -2.221 0.000 0.553 762 E N 1.342 121.455 120.200 -0.144 0.000 2.351 762 E HA 0.045 4.245 4.350 -0.249 0.000 0.236 762 E C -0.598 175.915 176.600 -0.145 0.000 1.341 762 E CA 0.945 57.251 56.400 -0.157 0.000 1.579 762 E CB -0.328 29.354 29.700 -0.029 0.000 1.393 762 E HN -0.037 8.238 8.360 0.005 0.088 0.438 763 V N -2.751 117.040 119.914 -0.204 0.000 3.320 763 V HA -0.037 4.013 4.120 -0.117 0.000 0.212 763 V C -1.445 174.550 176.094 -0.166 0.000 1.635 763 V CA 0.671 62.892 62.300 -0.131 0.000 1.018 763 V CB 1.356 33.159 31.823 -0.033 0.000 1.035 763 V HN -0.499 7.406 8.190 -0.308 0.100 0.480 764 I N 2.139 122.573 120.570 -0.227 0.000 2.311 764 I HA 0.186 4.446 4.170 -0.104 -0.153 0.297 764 I C 0.231 176.135 176.117 -0.354 0.000 1.131 764 I CA -0.623 60.555 61.300 -0.203 0.000 1.289 764 I CB -1.956 35.941 38.000 -0.171 0.000 1.446 764 I HN -0.208 7.822 8.210 -0.300 0.000 0.524 765 R N 6.894 127.129 120.500 -0.442 0.000 2.105 765 R HA -0.321 3.563 4.340 -0.760 0.000 0.239 765 R C -0.093 175.505 176.300 -1.169 0.000 1.135 765 R CA 2.621 58.178 56.100 -0.905 0.000 0.967 765 R CB 0.412 30.066 30.300 -1.076 0.000 0.861 765 R HN -0.049 8.028 8.270 -0.322 0.000 0.442 766 F N -4.054 115.867 119.950 -0.048 0.000 2.809 766 F HA 0.332 4.849 4.527 -0.017 0.000 0.369 766 F C -2.367 173.444 175.800 0.019 0.000 1.225 766 F CA -4.125 53.867 58.000 -0.015 0.000 1.201 766 F CB 0.104 39.101 39.000 -0.006 0.000 1.527 766 F HN -0.390 7.760 8.300 -0.232 0.011 0.565 767 P HA -0.072 4.623 4.420 0.240 -0.132 0.264 767 P C -1.038 176.379 177.300 0.195 0.000 1.183 767 P CA 0.111 63.347 63.100 0.227 0.000 0.763 767 P CB 0.307 32.219 31.700 0.354 0.000 0.807 768 M N 3.623 123.316 119.600 0.156 0.000 2.520 768 M HA 0.273 4.795 4.480 0.071 0.000 0.280 768 M C -2.532 173.787 176.300 0.030 0.000 1.232 768 M CA -0.239 55.098 55.300 0.063 0.000 0.892 768 M CB 3.742 36.341 32.600 -0.002 0.000 1.728 768 M HN -0.242 8.286 8.290 0.187 -0.126 0.475 769 D N 1.179 121.570 120.400 -0.014 0.000 2.615 769 D HA 0.369 5.027 4.640 0.029 0.000 0.267 769 D C -0.249 176.005 176.300 -0.076 0.000 1.236 769 D CA -0.238 53.767 54.000 0.007 0.000 0.839 769 D CB 3.841 44.690 40.800 0.081 0.000 1.380 769 D HN -0.063 8.293 8.370 -0.025 0.000 0.433 770 L N -0.092 121.109 121.223 -0.038 0.000 2.217 770 L HA -0.199 4.018 4.340 -0.205 0.000 0.211 770 L C 1.499 178.344 176.870 -0.042 0.000 1.107 770 L CA 2.509 57.293 54.840 -0.093 0.000 0.783 770 L CB 0.214 42.259 42.059 -0.023 0.000 0.919 770 L HN 0.463 8.638 8.230 0.094 0.112 0.442 771 K N -2.434 117.966 120.400 0.001 0.000 2.280 771 K HA -0.248 4.079 4.320 0.012 0.000 0.202 771 K C 1.342 177.944 176.600 0.002 0.000 1.047 771 K CA 2.744 59.036 56.287 0.009 0.000 0.942 771 K CB -0.264 32.248 32.500 0.021 0.000 0.739 771 K HN -0.570 7.667 8.250 0.024 0.028 0.457 772 T N 0.462 115.010 114.554 -0.009 0.000 2.983 772 T HA -0.002 4.355 4.350 0.012 0.000 0.250 772 T C 1.107 175.820 174.700 0.022 0.000 1.037 772 T CA 2.733 64.837 62.100 0.007 0.000 1.142 772 T CB 0.364 69.239 68.868 0.012 0.000 0.876 772 T HN -0.716 7.362 8.240 -0.022 0.150 0.455 773 M N 2.395 121.954 119.600 -0.069 0.000 2.084 773 M HA -0.494 3.869 4.480 -0.196 0.000 0.259 773 M C 1.774 178.061 176.300 -0.022 0.000 1.072 773 M CA 4.079 59.258 55.300 -0.203 0.000 1.107 773 M CB -0.813 31.522 32.600 -0.441 0.000 1.299 773 M HN -0.656 7.567 8.290 -0.113 0.000 0.413 774 S N -1.990 113.695 115.700 -0.025 0.000 2.420 774 S HA -0.336 4.149 4.470 0.024 0.000 0.237 774 S C 2.502 177.136 174.600 0.058 0.000 1.023 774 S CA 3.820 62.034 58.200 0.023 0.000 0.991 774 S CB -0.565 62.643 63.200 0.013 0.000 0.792 774 S HN -0.409 7.866 8.310 -0.058 0.000 0.488 775 E N 1.846 122.079 120.200 0.055 0.000 2.031 775 E HA -0.311 4.068 4.350 0.049 0.000 0.193 775 E C 2.316 178.967 176.600 0.085 0.000 0.994 775 E CA 3.302 59.736 56.400 0.056 0.000 0.800 775 E CB -0.246 29.473 29.700 0.031 0.000 0.752 775 E HN -0.205 8.050 8.360 0.038 0.128 0.447 776 R N -1.912 118.659 120.500 0.118 0.000 2.062 776 R HA -0.252 4.129 4.340 0.068 0.000 0.226 776 R C 2.581 179.057 176.300 0.293 0.000 1.125 776 R CA 2.913 59.091 56.100 0.130 0.000 0.966 776 R CB 0.191 30.457 30.300 -0.056 0.000 0.861 776 R HN -0.571 7.783 8.270 0.141 0.000 0.433 777 L N -1.665 119.796 121.223 0.396 0.000 2.129 777 L HA -0.335 4.196 4.340 0.317 0.000 0.212 777 L C 1.389 178.334 176.870 0.126 0.000 1.087 777 L CA 2.418 57.415 54.840 0.262 0.000 0.757 777 L CB -0.686 41.462 42.059 0.149 0.000 0.896 777 L HN 0.282 8.688 8.230 0.457 0.098 0.434 778 K N -2.539 117.941 120.400 0.133 0.000 1.987 778 K HA -0.332 4.047 4.320 0.098 0.000 0.216 778 K C 1.791 178.518 176.600 0.211 0.000 1.051 778 K CA 2.570 58.935 56.287 0.130 0.000 0.942 778 K CB -0.435 32.124 32.500 0.098 0.000 0.722 778 K HN -0.345 7.870 8.250 0.135 0.116 0.444 779 N N -2.744 116.075 118.700 0.199 0.000 2.048 779 N HA -0.129 4.708 4.740 0.162 0.000 0.193 779 N C -0.283 175.395 175.510 0.280 0.000 1.061 779 N CA 2.104 55.272 53.050 0.197 0.000 0.849 779 N CB 1.779 40.356 38.487 0.151 0.000 1.044 779 N HN -0.582 7.899 8.380 0.168 0.000 0.429 780 R N -3.537 117.152 120.500 0.314 0.000 3.270 780 R HA 0.078 4.782 4.340 0.608 0.000 0.299 780 R C -2.433 174.066 176.300 0.330 0.000 1.188 780 R CA 0.502 56.812 56.100 0.350 0.000 1.090 780 R CB -0.238 30.140 30.300 0.130 0.000 1.329 780 R HN -0.516 7.934 8.270 0.301 0.000 0.381 781 Y N 3.393 123.801 120.300 0.181 0.000 3.297 781 Y HA 0.103 4.624 4.550 -0.047 0.000 0.165 781 Y C -1.123 174.725 175.900 -0.086 0.000 0.957 781 Y CA 1.190 59.269 58.100 -0.035 0.000 1.825 781 Y CB 1.899 40.271 38.460 -0.147 0.000 1.403 781 Y HN 0.104 8.670 8.280 0.477 0.000 0.297 782 Y N -0.006 120.487 120.300 0.322 0.000 2.734 782 Y HA -0.027 4.677 4.550 0.257 0.000 0.353 782 Y C -0.261 175.696 175.900 0.095 0.000 1.244 782 Y CA 1.093 59.330 58.100 0.228 0.000 1.950 782 Y CB -2.220 36.422 38.460 0.302 0.000 2.028 782 Y HN -0.047 8.526 8.280 0.488 0.000 0.421 783 V N 0.413 120.455 119.914 0.213 0.000 3.590 783 V HA -0.028 4.244 4.120 0.253 0.000 0.265 783 V C -1.278 174.896 176.094 0.134 0.000 1.239 783 V CA -0.363 62.072 62.300 0.225 0.000 1.117 783 V CB 1.131 33.104 31.823 0.250 0.000 0.818 783 V HN -0.060 8.153 8.190 0.135 0.059 0.451 784 S N -1.519 114.258 115.700 0.128 0.000 2.693 784 S HA 0.051 4.568 4.470 0.078 0.000 0.276 784 S C 0.212 174.901 174.600 0.149 0.000 1.192 784 S CA -0.706 57.558 58.200 0.107 0.000 0.994 784 S CB 1.291 64.540 63.200 0.083 0.000 1.012 784 S HN -0.484 7.870 8.310 0.143 0.042 0.550 785 K N 3.376 123.848 120.400 0.121 0.000 2.128 785 K HA -0.174 4.243 4.320 0.163 0.000 0.202 785 K C 1.353 178.062 176.600 0.181 0.000 1.050 785 K CA 3.296 59.669 56.287 0.144 0.000 0.966 785 K CB 0.034 32.587 32.500 0.087 0.000 0.759 785 K HN 0.624 8.928 8.250 0.090 0.000 0.454 786 K N -1.288 119.193 120.400 0.136 0.000 2.116 786 K HA -0.255 4.138 4.320 0.122 0.000 0.203 786 K C 1.402 178.091 176.600 0.148 0.000 1.052 786 K CA 3.077 59.438 56.287 0.123 0.000 0.952 786 K CB -0.594 31.953 32.500 0.079 0.000 0.729 786 K HN 0.240 8.555 8.250 0.108 0.000 0.446 787 L N -1.071 120.254 121.223 0.169 0.000 1.970 787 L HA -0.306 4.115 4.340 0.135 0.000 0.212 787 L C 1.090 178.176 176.870 0.360 0.000 1.071 787 L CA 2.872 57.836 54.840 0.207 0.000 0.751 787 L CB -0.823 41.338 42.059 0.170 0.000 0.889 787 L HN -0.377 7.942 8.230 0.149 0.000 0.432 788 F N -0.809 119.318 119.950 0.296 0.000 2.069 788 F HA -0.370 4.322 4.527 0.275 0.000 0.298 788 F C 1.612 177.468 175.800 0.092 0.000 1.113 788 F CA 3.438 61.574 58.000 0.226 0.000 1.214 788 F CB -0.189 38.907 39.000 0.161 0.000 0.978 788 F HN -1.002 7.619 8.300 0.535 0.000 0.474 789 M N -0.607 119.109 119.600 0.194 0.000 2.082 789 M HA -0.551 4.026 4.480 0.161 0.000 0.258 789 M C 1.774 178.054 176.300 -0.033 0.000 1.069 789 M CA 2.431 57.793 55.300 0.104 0.000 1.102 789 M CB -0.719 31.990 32.600 0.182 0.000 1.336 789 M HN -0.433 8.081 8.290 0.373 0.000 0.404 790 A N -0.312 122.516 122.820 0.015 0.000 1.849 790 A HA -0.340 4.205 4.320 0.013 -0.217 0.217 790 A C 2.126 179.651 177.584 -0.098 0.000 1.202 790 A CA 3.089 55.121 52.037 -0.009 0.000 0.629 790 A CB -1.024 17.992 19.000 0.026 0.000 0.834 790 A HN 0.518 8.600 8.150 0.077 0.114 0.447 791 D N -0.872 119.457 120.400 -0.118 0.000 2.088 791 D HA -0.308 4.257 4.640 -0.125 0.000 0.191 791 D C 2.428 178.451 176.300 -0.463 0.000 0.992 791 D CA 3.459 57.334 54.000 -0.208 0.000 0.831 791 D CB -0.409 40.317 40.800 -0.123 0.000 0.973 791 D HN -0.627 7.727 8.370 -0.026 0.000 0.447 792 L N -0.400 120.372 121.223 -0.752 0.000 1.997 792 L HA -0.429 3.199 4.340 -1.188 0.000 0.216 792 L C 1.732 178.029 176.870 -0.954 0.000 1.074 792 L CA 3.357 57.529 54.840 -1.114 0.000 0.763 792 L CB -0.681 40.489 42.059 -1.482 0.000 0.890 792 L HN -0.151 7.593 8.230 -0.809 0.000 0.434 793 Q N -2.145 117.350 119.800 -0.508 0.000 2.181 793 Q HA -0.416 3.904 4.340 -0.033 0.000 0.205 793 Q C 2.546 178.443 176.000 -0.172 0.000 0.980 793 Q CA 3.494 59.191 55.803 -0.176 0.000 0.862 793 Q CB -0.327 28.421 28.738 0.016 0.000 0.905 793 Q HN 0.307 8.221 8.270 -0.404 0.113 0.429 794 R N -1.767 118.600 120.500 -0.221 0.000 2.148 794 R HA -0.287 4.031 4.340 -0.037 0.000 0.227 794 R C 2.249 178.411 176.300 -0.231 0.000 1.103 794 R CA 3.353 59.373 56.100 -0.134 0.000 0.983 794 R CB -0.102 30.146 30.300 -0.086 0.000 0.874 794 R HN -0.022 7.945 8.270 -0.265 0.144 0.451 795 V N 0.506 120.112 119.914 -0.514 0.000 2.244 795 V HA -0.427 3.430 4.120 -0.437 0.000 0.244 795 V C 2.043 177.702 176.094 -0.726 0.000 1.042 795 V CA 4.379 66.234 62.300 -0.742 0.000 1.006 795 V CB -0.249 30.811 31.823 -1.272 0.000 0.641 795 V HN -0.248 7.414 8.190 -0.631 0.150 0.446 796 F N -2.639 116.961 119.950 -0.583 0.000 2.091 796 F HA -0.365 3.904 4.527 -0.429 0.000 0.299 796 F C 2.527 178.245 175.800 -0.136 0.000 1.103 796 F CA 2.969 60.754 58.000 -0.358 0.000 1.228 796 F CB -1.380 37.487 39.000 -0.220 0.000 0.984 796 F HN -0.497 7.054 8.300 -1.247 0.000 0.477 797 T N 0.010 114.625 114.554 0.103 0.000 2.777 797 T HA -0.424 3.993 4.350 0.113 0.000 0.266 797 T C 1.877 176.599 174.700 0.037 0.000 1.040 797 T CA 3.323 65.474 62.100 0.086 0.000 1.141 797 T CB -0.365 68.555 68.868 0.087 0.000 0.868 797 T HN -0.280 8.006 8.240 0.077 0.000 0.444 798 N N 1.831 120.548 118.700 0.028 0.000 2.061 798 N HA -0.395 4.413 4.740 0.114 0.000 0.193 798 N C 1.847 177.337 175.510 -0.033 0.000 1.030 798 N CA 3.502 56.610 53.050 0.097 0.000 0.856 798 N CB -0.144 38.439 38.487 0.160 0.000 1.023 798 N HN 0.073 8.333 8.380 -0.012 0.113 0.424 799 C N -0.524 118.756 119.300 -0.033 0.000 2.442 799 C HA -0.345 3.452 4.460 -1.105 0.000 0.279 799 C C 1.388 176.094 174.990 -0.473 0.000 1.237 799 C CA 4.022 62.811 59.018 -0.381 0.000 1.722 799 C CB -0.973 26.910 27.740 0.238 0.000 2.056 799 C HN -0.279 8.000 8.230 0.082 0.000 0.469 800 K N -2.555 117.799 120.400 -0.076 0.000 2.286 800 K HA -0.338 4.088 4.320 0.176 0.000 0.203 800 K C 1.323 177.888 176.600 -0.059 0.000 1.045 800 K CA 3.115 59.432 56.287 0.050 0.000 0.935 800 K CB -0.347 32.245 32.500 0.153 0.000 0.737 800 K HN -0.549 7.720 8.250 0.031 0.000 0.460 801 E N -2.656 117.462 120.200 -0.136 0.000 2.014 801 E HA -0.224 4.123 4.350 -0.005 0.000 0.190 801 E C 1.650 178.228 176.600 -0.036 0.000 0.980 801 E CA 2.382 58.753 56.400 -0.049 0.000 0.807 801 E CB 0.533 30.246 29.700 0.023 0.000 0.770 801 E HN -0.150 7.842 8.360 -0.170 0.265 0.451 802 Y N -6.906 113.443 120.300 0.081 0.000 2.523 802 Y HA 0.009 4.585 4.550 0.044 0.000 0.279 802 Y C -0.191 175.739 175.900 0.050 0.000 1.139 802 Y CA -0.985 57.151 58.100 0.061 0.000 1.296 802 Y CB -0.090 38.423 38.460 0.088 0.000 1.045 802 Y HN -0.713 7.331 8.280 -0.394 0.000 0.538 803 N N 1.928 120.474 118.700 -0.256 0.000 2.479 803 N HA 0.175 5.001 4.740 0.142 0.000 0.285 803 N C -1.484 174.032 175.510 0.011 0.000 1.075 803 N CA -2.606 50.429 53.050 -0.024 0.000 0.967 803 N CB 1.884 40.311 38.487 -0.100 0.000 1.137 803 N HN -0.538 7.396 8.380 -0.673 0.042 0.472 804 P HA 0.196 4.610 4.420 -0.011 0.000 0.275 804 P C -1.897 175.351 177.300 -0.088 0.000 1.270 804 P CA -1.559 61.540 63.100 -0.002 0.000 0.791 804 P CB -0.446 31.269 31.700 0.024 0.000 1.089 805 P HA -0.102 4.000 4.420 -0.530 0.000 0.223 805 P C -0.668 176.437 177.300 -0.324 0.000 1.151 805 P CA 1.562 64.465 63.100 -0.329 0.000 0.787 805 P CB 0.574 32.146 31.700 -0.213 0.000 0.788 806 E N -0.096 120.032 120.200 -0.119 0.000 2.183 806 E HA 0.161 4.487 4.350 -0.039 0.000 0.250 806 E C -1.651 174.993 176.600 0.074 0.000 0.901 806 E CA -0.393 55.991 56.400 -0.026 0.000 0.741 806 E CB 0.407 30.103 29.700 -0.007 0.000 1.182 806 E HN 0.167 8.448 8.360 -0.072 0.035 0.425 807 S N 1.864 117.658 115.700 0.155 0.000 2.578 807 S HA 0.186 4.781 4.470 0.209 0.000 0.272 807 S C -0.175 174.599 174.600 0.289 0.000 1.145 807 S CA -1.145 57.209 58.200 0.256 0.000 0.835 807 S CB 2.683 66.101 63.200 0.364 0.000 1.104 807 S HN -0.035 8.376 8.310 0.168 0.000 0.458 808 E N 3.584 123.902 120.200 0.196 0.000 2.150 808 E HA -0.263 4.182 4.350 0.158 0.000 0.193 808 E C 1.753 178.487 176.600 0.224 0.000 0.985 808 E CA 3.023 59.505 56.400 0.136 0.000 0.814 808 E CB -0.013 29.656 29.700 -0.051 0.000 0.752 808 E HN 0.626 9.081 8.360 0.159 0.000 0.466 809 Y N -1.565 118.975 120.300 0.399 0.000 2.114 809 Y HA -0.364 4.231 4.550 0.075 0.000 0.282 809 Y C 2.196 178.156 175.900 0.099 0.000 1.165 809 Y CA 3.370 61.610 58.100 0.232 0.000 1.148 809 Y CB -0.624 38.003 38.460 0.279 0.000 0.972 809 Y HN 0.189 8.623 8.280 0.284 0.016 0.504 810 Y N -1.404 119.027 120.300 0.219 0.000 2.163 810 Y HA -0.450 4.165 4.550 0.109 0.000 0.288 810 Y C 1.187 177.141 175.900 0.090 0.000 1.136 810 Y CA 3.094 61.266 58.100 0.120 0.000 1.147 810 Y CB 0.005 38.523 38.460 0.097 0.000 0.987 810 Y HN -0.420 8.184 8.280 0.541 0.000 0.509 811 K N -1.344 119.109 120.400 0.089 0.000 1.980 811 K HA -0.531 3.700 4.320 -0.149 0.000 0.223 811 K C 2.060 178.586 176.600 -0.122 0.000 1.052 811 K CA 3.813 60.073 56.287 -0.045 0.000 0.974 811 K CB -0.466 32.108 32.500 0.122 0.000 0.734 811 K HN -0.357 8.115 8.250 0.371 0.000 0.447 812 C N -2.546 116.715 119.300 -0.064 0.000 2.403 812 C HA -0.172 4.215 4.460 -0.121 0.000 0.279 812 C C 2.359 177.273 174.990 -0.127 0.000 1.269 812 C CA 2.380 61.302 59.018 -0.160 0.000 1.774 812 C CB -1.397 26.136 27.740 -0.345 0.000 1.993 812 C HN -0.245 8.001 8.230 0.026 0.000 0.496 813 A N 1.370 124.150 122.820 -0.067 0.000 1.968 813 A HA -0.281 4.370 4.320 0.552 0.000 0.217 813 A C 1.705 179.225 177.584 -0.106 0.000 1.169 813 A CA 2.740 54.894 52.037 0.195 0.000 0.638 813 A CB -0.491 18.689 19.000 0.300 0.000 0.812 813 A HN -0.067 7.921 8.150 -0.112 0.095 0.446 814 N N -1.377 117.138 118.700 -0.309 0.000 2.333 814 N HA -0.141 4.400 4.740 -0.332 0.000 0.178 814 N C 2.189 177.573 175.510 -0.210 0.000 1.018 814 N CA 3.039 55.869 53.050 -0.366 0.000 0.882 814 N CB 0.501 38.597 38.487 -0.652 0.000 0.984 814 N HN 0.096 8.028 8.380 -0.377 0.222 0.434 815 I N 0.258 120.754 120.570 -0.124 0.000 2.193 815 I HA -0.452 3.733 4.170 0.024 0.000 0.240 815 I C 1.180 177.364 176.117 0.111 0.000 1.084 815 I CA 4.633 65.946 61.300 0.022 0.000 1.365 815 I CB 0.181 38.220 38.000 0.064 0.000 1.064 815 I HN 0.303 8.342 8.210 -0.147 0.083 0.410 816 L N 0.036 121.336 121.223 0.129 0.000 2.046 816 L HA -0.261 4.376 4.340 0.495 0.000 0.208 816 L C 1.355 178.178 176.870 -0.079 0.000 1.077 816 L CA 3.261 58.270 54.840 0.280 0.000 0.747 816 L CB -0.448 41.837 42.059 0.377 0.000 0.896 816 L HN 0.018 8.278 8.230 0.050 0.000 0.432 817 E N -1.261 118.455 120.200 -0.806 0.000 2.085 817 E HA -0.495 2.121 4.350 -2.890 0.000 0.194 817 E C 1.837 178.311 176.600 -0.210 0.000 0.994 817 E CA 3.682 59.177 56.400 -1.509 0.000 0.801 817 E CB -0.365 28.510 29.700 -1.375 0.000 0.743 817 E HN -0.379 7.615 8.360 -0.611 0.000 0.453 818 K N -0.368 120.001 120.400 -0.052 0.000 2.026 818 K HA -0.266 4.134 4.320 0.134 0.000 0.208 818 K C 1.905 178.599 176.600 0.157 0.000 1.048 818 K CA 2.619 58.963 56.287 0.095 0.000 0.929 818 K CB -0.712 31.815 32.500 0.045 0.000 0.713 818 K HN -0.586 7.491 8.250 -0.129 0.096 0.439 819 F N 0.540 120.502 119.950 0.021 0.000 2.126 819 F HA -0.421 4.105 4.527 -0.002 0.000 0.299 819 F C 1.393 177.249 175.800 0.094 0.000 1.096 819 F CA 3.537 61.552 58.000 0.025 0.000 1.255 819 F CB 0.087 39.069 39.000 -0.030 0.000 0.997 819 F HN -0.445 7.961 8.300 0.288 0.067 0.479 820 F N 0.424 120.493 119.950 0.199 0.000 2.026 820 F HA -0.490 4.136 4.527 0.167 0.000 0.296 820 F C 1.328 177.081 175.800 -0.079 0.000 1.133 820 F CA 3.681 61.733 58.000 0.088 0.000 1.188 820 F CB -0.193 38.902 39.000 0.159 0.000 0.968 820 F HN 0.427 8.855 8.300 0.516 0.181 0.476 821 F N -2.110 117.765 119.950 -0.124 0.000 2.087 821 F HA -0.579 3.748 4.527 -0.334 0.000 0.299 821 F C 2.429 178.068 175.800 -0.269 0.000 1.100 821 F CA 4.643 62.502 58.000 -0.234 0.000 1.226 821 F CB -0.718 38.234 39.000 -0.081 0.000 0.983 821 F HN -0.033 8.354 8.300 0.145 0.000 0.479 822 S N -0.491 115.183 115.700 -0.043 0.000 2.351 822 S HA -0.473 3.947 4.470 -0.082 0.000 0.220 822 S C 1.455 175.906 174.600 -0.248 0.000 1.035 822 S CA 4.393 62.507 58.200 -0.144 0.000 1.031 822 S CB -0.172 62.916 63.200 -0.187 0.000 0.928 822 S HN -0.276 8.040 8.310 0.014 0.003 0.433 823 K N 1.459 121.616 120.400 -0.405 0.000 2.015 823 K HA -0.356 3.762 4.320 -0.337 0.000 0.216 823 K C 2.514 178.945 176.600 -0.280 0.000 1.052 823 K CA 2.915 58.974 56.287 -0.379 0.000 0.937 823 K CB -0.165 32.059 32.500 -0.461 0.000 0.719 823 K HN -0.462 7.475 8.250 -0.521 0.000 0.446 824 I N -4.297 116.045 120.570 -0.379 0.000 2.226 824 I HA -0.455 3.580 4.170 -0.226 0.000 0.245 824 I C 1.908 177.921 176.117 -0.172 0.000 1.100 824 I CA 3.510 64.627 61.300 -0.306 0.000 1.374 824 I CB -0.577 37.103 38.000 -0.533 0.000 1.057 824 I HN -0.141 7.743 8.210 -0.543 0.000 0.413 825 K N -1.424 118.890 120.400 -0.144 0.000 2.160 825 K HA -0.337 3.960 4.320 -0.038 0.000 0.206 825 K C 2.494 179.055 176.600 -0.066 0.000 1.047 825 K CA 3.373 59.620 56.287 -0.067 0.000 0.930 825 K CB -0.391 32.082 32.500 -0.046 0.000 0.720 825 K HN 0.336 8.304 8.250 -0.179 0.174 0.450 826 E N -3.568 116.577 120.200 -0.091 0.000 2.250 826 E HA -0.062 4.260 4.350 -0.048 0.000 0.192 826 E C 0.489 177.054 176.600 -0.058 0.000 0.986 826 E CA 1.168 57.527 56.400 -0.069 0.000 0.849 826 E CB 0.416 30.062 29.700 -0.089 0.000 0.797 826 E HN -0.557 7.584 8.360 -0.128 0.142 0.482 827 A N -2.293 120.483 122.820 -0.074 0.000 2.327 827 A HA 0.050 4.344 4.320 -0.043 0.000 0.228 827 A C -0.506 177.055 177.584 -0.039 0.000 1.275 827 A CA -0.694 51.310 52.037 -0.055 0.000 0.875 827 A CB 0.076 19.033 19.000 -0.071 0.000 0.925 827 A HN -0.535 7.435 8.150 -0.101 0.119 0.493 828 G N -2.417 106.364 108.800 -0.033 0.000 2.341 828 G HA2 -0.423 3.529 3.960 -0.014 0.000 0.292 828 G HA3 -0.423 3.558 3.960 -0.010 -0.027 0.292 828 G C -0.463 174.429 174.900 -0.013 0.000 1.021 828 G CA 0.951 46.041 45.100 -0.017 0.000 0.905 828 G HN -0.477 7.691 8.290 -0.039 0.099 0.508 829 L N -2.219 118.989 121.223 -0.025 0.000 2.718 829 L HA 0.037 4.383 4.340 0.010 0.000 0.166 829 L C 0.365 177.242 176.870 0.011 0.000 1.893 829 L CA -0.615 54.221 54.840 -0.007 0.000 2.845 829 L CB 1.144 43.184 42.059 -0.031 0.000 2.993 829 L HN -0.797 7.389 8.230 -0.047 0.016 0.684 830 I N -4.687 115.897 120.570 0.024 0.000 9.040 830 I HA -0.428 3.787 4.170 0.076 0.000 0.126 830 I C -0.890 175.271 176.117 0.073 0.000 1.858 830 I CA 1.301 62.636 61.300 0.059 0.000 2.052 830 I CB 0.252 38.289 38.000 0.062 0.000 3.929 830 I HN 0.219 8.443 8.210 0.022 0.000 0.174 831 D N 4.149 124.603 120.400 0.091 0.000 1.810 831 D HA -0.066 4.611 4.640 0.062 0.000 0.468 831 D C -1.706 174.641 176.300 0.079 0.000 1.071 831 D CA 0.909 54.955 54.000 0.075 0.000 1.103 831 D CB 1.562 42.407 40.800 0.076 0.000 1.846 831 D HN 0.221 8.657 8.370 0.110 0.000 0.522 832 K N 0.000 120.455 120.400 0.092 0.000 2.780 832 K HA 0.000 4.373 4.320 0.088 0.000 0.191 832 K CA 0.000 56.339 56.287 0.087 0.000 0.838 832 K CB 0.000 32.538 32.500 0.064 0.000 1.064 832 K HN 0.000 8.312 8.250 0.103 0.000 0.543