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 2rnx_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 3.977 3.960 0.029 0.000 0.244 715 G C 0.000 174.928 174.900 0.047 0.000 0.946 715 G CA 0.000 45.127 45.100 0.046 0.000 0.502 716 S N 0.019 115.748 115.700 0.048 0.000 2.599 716 S HA 0.364 4.772 4.470 -0.104 0.000 0.287 716 S C -1.275 173.362 174.600 0.061 0.000 1.105 716 S CA -0.709 57.479 58.200 -0.019 0.000 0.899 716 S CB 2.228 65.402 63.200 -0.044 0.000 1.100 716 S HN -0.273 8.070 8.310 0.056 0.000 0.482 717 H N -1.014 118.050 119.070 -0.011 0.000 3.727 717 H HA 0.245 4.793 4.556 -0.013 0.000 0.248 717 H C -1.191 174.128 175.328 -0.014 0.000 1.238 717 H CA 0.104 56.145 56.048 -0.012 0.000 1.090 717 H CB -0.521 29.235 29.762 -0.011 0.000 3.166 717 H HN 0.143 8.179 8.280 -0.405 0.000 0.653 718 M N -1.523 117.985 119.600 -0.153 0.000 2.367 718 M HA 0.358 4.802 4.480 -0.061 0.000 0.256 718 M C -0.189 176.081 176.300 -0.051 0.000 1.091 718 M CA 0.140 55.375 55.300 -0.108 0.000 1.049 718 M CB 0.718 33.223 32.600 -0.158 0.000 1.406 718 M HN -0.084 8.107 8.290 -0.165 0.000 0.498 719 S N 2.000 117.676 115.700 -0.041 0.000 2.572 719 S HA -0.004 4.442 4.470 -0.041 0.000 0.279 719 S C 0.120 174.706 174.600 -0.024 0.000 1.341 719 S CA 0.083 58.264 58.200 -0.033 0.000 1.043 719 S CB 0.818 64.001 63.200 -0.028 0.000 0.887 719 S HN -0.590 7.695 8.310 -0.043 0.000 0.516 720 K N 0.659 121.038 120.400 -0.035 0.000 2.374 720 K HA 0.146 4.451 4.320 -0.026 0.000 0.202 720 K C -0.853 175.720 176.600 -0.045 0.000 1.040 720 K CA -0.539 55.725 56.287 -0.037 0.000 1.085 720 K CB 0.593 33.064 32.500 -0.048 0.000 0.873 720 K HN 0.235 8.459 8.250 -0.043 0.000 0.539 721 E N 0.512 120.686 120.200 -0.043 0.000 2.606 721 E HA -0.151 4.260 4.350 -0.062 -0.097 0.248 721 E C -0.433 176.144 176.600 -0.037 0.000 1.005 721 E CA -0.570 55.802 56.400 -0.046 0.000 0.946 721 E CB 0.428 30.107 29.700 -0.036 0.000 0.928 721 E HN -0.400 7.876 8.360 -0.039 0.060 0.494 722 P HA -0.047 4.447 4.420 -0.029 -0.092 0.213 722 P C 0.638 177.928 177.300 -0.017 0.000 1.170 722 P CA 1.292 64.371 63.100 -0.035 0.000 0.893 722 P CB 0.633 32.301 31.700 -0.054 0.000 0.784 723 R N -3.910 116.581 120.500 -0.015 0.000 1.247 723 R HA -0.474 3.866 4.340 -0.001 0.000 0.031 723 R C -0.366 175.940 176.300 0.009 0.000 0.958 723 R CA 1.800 57.899 56.100 -0.002 0.000 1.979 723 R CB -1.497 28.800 30.300 -0.004 0.000 0.185 723 R HN 0.291 8.546 8.270 -0.025 0.000 0.728 724 D N -0.023 120.384 120.400 0.011 0.000 2.429 724 D HA -0.087 4.562 4.640 0.014 0.000 0.233 724 D C -0.225 176.099 176.300 0.040 0.000 1.202 724 D CA 1.062 55.074 54.000 0.020 0.000 0.879 724 D CB -0.146 40.666 40.800 0.021 0.000 1.212 724 D HN -0.113 8.194 8.370 0.005 0.066 0.465 725 P HA -0.063 4.407 4.420 0.082 0.000 0.231 725 P C 0.109 177.487 177.300 0.129 0.000 1.168 725 P CA 1.610 64.751 63.100 0.068 0.000 0.779 725 P CB 0.529 32.242 31.700 0.023 0.000 0.844 726 D N -2.179 118.291 120.400 0.116 0.000 2.269 726 D HA -0.281 4.532 4.640 0.288 0.000 0.220 726 D C 1.607 178.020 176.300 0.188 0.000 0.962 726 D CA 3.196 57.310 54.000 0.191 0.000 0.884 726 D CB -0.023 40.849 40.800 0.119 0.000 1.023 726 D HN 0.359 8.734 8.370 0.074 0.039 0.484 727 Q N 0.404 120.257 119.800 0.089 0.000 2.096 727 Q HA -0.305 4.054 4.340 0.031 0.000 0.204 727 Q C 2.474 178.477 176.000 0.005 0.000 0.982 727 Q CA 2.853 58.677 55.803 0.035 0.000 0.850 727 Q CB -0.248 28.496 28.738 0.009 0.000 0.901 727 Q HN 0.206 8.518 8.270 0.071 0.000 0.422 728 L N -1.838 119.403 121.223 0.030 0.000 1.988 728 L HA -0.364 3.917 4.340 -0.097 0.000 0.207 728 L C 1.762 178.642 176.870 0.016 0.000 1.071 728 L CA 2.713 57.547 54.840 -0.011 0.000 0.744 728 L CB -0.107 41.976 42.059 0.041 0.000 0.893 728 L HN -0.428 7.835 8.230 0.057 0.002 0.433 729 Y N 0.275 120.607 120.300 0.052 0.000 1.997 729 Y HA -0.619 4.074 4.550 0.237 0.000 0.265 729 Y C 1.798 177.737 175.900 0.066 0.000 1.193 729 Y CA 3.166 61.339 58.100 0.121 0.000 1.106 729 Y CB -0.638 37.889 38.460 0.111 0.000 0.940 729 Y HN -0.513 7.820 8.280 0.279 0.115 0.494 730 S N -4.551 110.803 115.700 -0.577 0.000 2.496 730 S HA -0.181 3.766 4.470 -0.872 0.000 0.224 730 S C 2.242 176.655 174.600 -0.312 0.000 0.996 730 S CA 1.978 59.784 58.200 -0.657 0.000 0.927 730 S CB -0.037 62.828 63.200 -0.559 0.000 0.774 730 S HN -0.250 7.966 8.310 -0.156 0.000 0.524 731 T N 6.002 120.420 114.554 -0.226 0.000 2.614 731 T HA -0.335 3.915 4.350 -0.166 0.000 0.263 731 T C 1.704 176.226 174.700 -0.296 0.000 1.055 731 T CA 4.533 66.507 62.100 -0.210 0.000 1.162 731 T CB -0.149 68.609 68.868 -0.184 0.000 0.863 731 T HN -0.185 7.709 8.240 -0.178 0.239 0.414 732 L N -0.357 120.590 121.223 -0.461 0.000 2.127 732 L HA -0.430 3.305 4.340 -1.009 0.000 0.211 732 L C 1.489 178.115 176.870 -0.406 0.000 1.089 732 L CA 3.056 57.358 54.840 -0.897 0.000 0.757 732 L CB -0.799 40.335 42.059 -1.542 0.000 0.899 732 L HN 0.558 8.439 8.230 -0.392 0.114 0.434 733 K N -1.195 119.061 120.400 -0.240 0.000 2.211 733 K HA -0.411 3.935 4.320 0.045 0.000 0.204 733 K C 2.452 179.033 176.600 -0.033 0.000 1.047 733 K CA 3.265 59.489 56.287 -0.105 0.000 0.935 733 K CB -0.497 31.820 32.500 -0.305 0.000 0.728 733 K HN -0.073 7.834 8.250 -0.312 0.155 0.452 734 S N -1.610 114.043 115.700 -0.078 0.000 2.371 734 S HA -0.067 4.575 4.470 0.018 -0.161 0.219 734 S C 1.649 176.285 174.600 0.061 0.000 1.040 734 S CA 2.658 60.849 58.200 -0.013 0.000 0.958 734 S CB 0.124 63.294 63.200 -0.050 0.000 0.860 734 S HN -0.271 7.757 8.310 -0.158 0.186 0.487 735 I N 2.742 123.319 120.570 0.012 0.000 2.069 735 I HA -0.552 3.707 4.170 0.150 0.000 0.237 735 I C 1.381 177.719 176.117 0.367 0.000 1.053 735 I CA 4.229 65.617 61.300 0.147 0.000 1.311 735 I CB -0.317 37.706 38.000 0.038 0.000 1.030 735 I HN -0.410 7.685 8.210 -0.114 0.046 0.398 736 L N -1.421 120.101 121.223 0.498 0.000 1.991 736 L HA -0.663 3.986 4.340 0.516 0.000 0.221 736 L C 1.911 178.965 176.870 0.305 0.000 1.079 736 L CA 3.832 58.972 54.840 0.499 0.000 0.778 736 L CB -0.520 41.837 42.059 0.495 0.000 0.893 736 L HN 0.422 8.823 8.230 0.449 0.099 0.437 737 Q N -3.347 116.588 119.800 0.226 0.000 2.217 737 Q HA -0.462 3.969 4.340 0.152 0.000 0.209 737 Q C 2.853 178.971 176.000 0.197 0.000 0.988 737 Q CA 3.186 59.091 55.803 0.170 0.000 0.878 737 Q CB -0.301 28.507 28.738 0.116 0.000 0.909 737 Q HN -0.381 7.910 8.270 0.207 0.103 0.424 738 Q N -1.497 118.469 119.800 0.277 0.000 2.036 738 Q HA -0.174 4.353 4.340 0.311 0.000 0.195 738 Q C 2.553 178.773 176.000 0.366 0.000 0.971 738 Q CA 2.478 58.520 55.803 0.399 0.000 0.826 738 Q CB 0.431 29.481 28.738 0.519 0.000 0.896 738 Q HN -0.000 8.270 8.270 0.285 0.171 0.449 739 V N -1.949 118.281 119.914 0.527 0.000 2.546 739 V HA -0.383 3.866 4.120 0.216 0.000 0.254 739 V C 0.684 176.896 176.094 0.196 0.000 1.076 739 V CA 3.622 66.161 62.300 0.398 0.000 1.087 739 V CB -0.310 31.888 31.823 0.625 0.000 0.674 739 V HN 0.156 8.589 8.190 0.589 0.111 0.470 740 K N -3.074 117.447 120.400 0.201 0.000 2.137 740 K HA -0.158 4.245 4.320 0.139 0.000 0.202 740 K C 1.057 177.714 176.600 0.095 0.000 1.052 740 K CA 2.133 58.505 56.287 0.141 0.000 0.961 740 K CB 0.448 33.033 32.500 0.143 0.000 0.741 740 K HN 0.190 8.455 8.250 0.250 0.135 0.452 741 S N -3.249 112.506 115.700 0.092 0.000 2.603 741 S HA -0.164 4.349 4.470 0.071 0.000 0.229 741 S C 0.150 174.758 174.600 0.014 0.000 0.972 741 S CA 1.111 59.350 58.200 0.064 0.000 0.935 741 S CB 0.329 63.579 63.200 0.084 0.000 0.769 741 S HN -0.593 7.600 8.310 0.127 0.194 0.536 742 H N 2.174 121.114 119.070 -0.218 0.000 2.848 742 H HA 0.006 4.281 4.556 -0.469 0.000 0.341 742 H C 0.760 175.998 175.328 -0.149 0.000 1.060 742 H CA 0.380 56.194 56.048 -0.391 0.000 1.444 742 H CB 1.505 30.869 29.762 -0.664 0.000 1.446 742 H HN -0.624 7.525 8.280 0.001 0.131 0.583 743 Q N 6.034 126.105 119.800 0.451 0.000 2.443 743 Q HA -0.314 4.179 4.340 0.254 0.000 0.213 743 Q C 0.000 176.170 176.000 0.282 0.000 0.982 743 Q CA 2.447 58.455 55.803 0.341 0.000 0.894 743 Q CB -0.213 28.675 28.738 0.250 0.000 0.947 743 Q HN 0.668 9.082 8.270 0.240 0.000 0.480 744 S N -3.591 112.059 115.700 -0.083 0.000 2.568 744 S HA 0.128 4.371 4.470 -0.377 0.000 0.232 744 S C -0.941 173.217 174.600 -0.737 0.000 0.975 744 S CA -0.177 57.706 58.200 -0.527 0.000 0.949 744 S CB 0.330 63.085 63.200 -0.741 0.000 0.829 744 S HN -0.042 8.224 8.310 0.058 0.078 0.479 745 A N -0.402 122.138 122.820 -0.467 0.000 2.348 745 A HA 0.230 4.250 4.320 -0.499 0.000 0.224 745 A C 0.352 177.681 177.584 -0.425 0.000 1.227 745 A CA -0.057 51.743 52.037 -0.396 0.000 0.885 745 A CB 0.154 19.123 19.000 -0.053 0.000 0.933 745 A HN 0.043 7.883 8.150 -0.195 0.193 0.506 746 W N -3.617 117.460 121.300 -0.372 0.000 2.402 746 W HA 0.102 4.645 4.660 -0.196 0.000 0.286 746 W C -1.655 174.620 176.519 -0.406 0.000 1.221 746 W CA 1.317 58.486 57.345 -0.293 0.000 1.257 746 W CB -3.004 26.335 29.460 -0.202 0.000 1.120 746 W HN -0.140 7.701 8.180 -0.481 0.050 0.551 747 P HA -0.098 3.944 4.420 -0.630 0.000 0.233 747 P C -1.148 175.932 177.300 -0.367 0.000 1.167 747 P CA 1.087 63.621 63.100 -0.943 0.000 0.770 747 P CB -0.667 30.169 31.700 -1.441 0.000 0.837 748 F N -7.012 112.799 119.950 -0.232 0.000 2.752 748 F HA 0.445 5.131 4.527 -0.131 -0.238 0.310 748 F C 1.855 177.613 175.800 -0.070 0.000 1.097 748 F CA -3.072 54.843 58.000 -0.140 0.000 1.238 748 F CB -0.406 38.511 39.000 -0.138 0.000 1.061 748 F HN -0.736 6.873 8.300 -0.821 0.197 0.591 749 M N -0.288 119.333 119.600 0.036 0.000 2.143 749 M HA -0.457 4.068 4.480 0.076 0.000 0.258 749 M C -0.890 175.448 176.300 0.064 0.000 1.071 749 M CA 4.781 60.117 55.300 0.059 0.000 1.088 749 M CB 0.570 33.204 32.600 0.058 0.000 1.360 749 M HN 0.338 8.376 8.290 -0.085 0.202 0.404 750 E N -5.347 114.887 120.200 0.056 0.000 2.392 750 E HA 0.297 4.684 4.350 0.060 0.000 0.279 750 E C -2.851 173.787 176.600 0.064 0.000 0.964 750 E CA -2.769 53.665 56.400 0.056 0.000 0.777 750 E CB 2.462 32.189 29.700 0.045 0.000 1.249 750 E HN -0.791 7.573 8.360 0.043 0.021 0.449 751 P HA -0.036 4.860 4.420 0.175 -0.371 0.269 751 P C -0.498 176.864 177.300 0.104 0.000 1.209 751 P CA -0.120 63.065 63.100 0.140 0.000 0.776 751 P CB 0.445 32.246 31.700 0.169 0.000 0.876 752 V N -0.060 119.911 119.914 0.095 0.000 3.611 752 V HA -0.069 4.015 4.120 -0.060 0.000 0.296 752 V C 0.370 176.491 176.094 0.045 0.000 1.091 752 V CA -0.272 62.001 62.300 -0.045 0.000 1.103 752 V CB 1.044 32.638 31.823 -0.381 0.000 1.157 752 V HN -0.086 8.217 8.190 0.189 0.000 0.471 753 K N 1.684 122.082 120.400 -0.004 0.000 2.589 753 K HA -0.161 4.167 4.320 0.013 0.000 0.192 753 K C -0.025 176.584 176.600 0.014 0.000 1.029 753 K CA 0.672 56.965 56.287 0.010 0.000 1.031 753 K CB -0.337 32.160 32.500 -0.004 0.000 0.821 753 K HN 0.193 8.413 8.250 -0.050 0.000 0.502 754 R N -2.944 117.616 120.500 0.100 0.000 4.002 754 R HA -0.316 4.256 4.340 0.386 0.000 0.443 754 R C -0.544 175.801 176.300 0.074 0.000 0.770 754 R CA 2.420 58.549 56.100 0.048 0.000 1.648 754 R CB -1.305 28.788 30.300 -0.345 0.000 2.287 754 R HN 0.182 8.419 8.270 0.166 0.133 0.454 755 T N -10.019 104.562 114.554 0.045 0.000 3.087 755 T HA 0.249 4.751 4.350 0.081 -0.103 0.283 755 T C 0.318 175.048 174.700 0.051 0.000 0.956 755 T CA -0.301 61.828 62.100 0.048 0.000 0.894 755 T CB 0.280 69.154 68.868 0.011 0.000 1.160 755 T HN -0.442 7.620 8.240 0.023 0.192 0.532 756 E N 1.787 122.001 120.200 0.023 0.000 2.110 756 E HA -0.166 4.194 4.350 0.017 0.000 0.193 756 E C -0.515 176.105 176.600 0.034 0.000 0.988 756 E CA 1.070 57.474 56.400 0.006 0.000 0.804 756 E CB -0.359 29.314 29.700 -0.045 0.000 0.745 756 E HN 0.011 8.276 8.360 0.012 0.103 0.458 757 A N -0.560 122.276 122.820 0.027 0.000 2.366 757 A HA 0.250 4.680 4.320 0.185 0.000 0.322 757 A C -2.528 175.229 177.584 0.289 0.000 1.397 757 A CA -2.871 49.258 52.037 0.154 0.000 0.984 757 A CB -0.160 18.768 19.000 -0.121 0.000 1.149 757 A HN -0.356 7.777 8.150 -0.014 0.009 0.540 758 P HA -0.145 4.360 4.420 0.141 0.000 0.269 758 P C 0.207 177.598 177.300 0.152 0.000 1.252 758 P CA 0.702 63.925 63.100 0.205 0.000 0.780 758 P CB -1.042 30.769 31.700 0.185 0.000 0.829 759 G N 5.103 113.947 108.800 0.073 0.000 2.159 759 G HA2 -0.474 3.480 3.960 -0.009 0.000 0.256 759 G HA3 -0.474 3.431 3.960 -0.091 0.000 0.256 759 G C 0.537 175.373 174.900 -0.107 0.000 0.977 759 G CA -0.070 45.008 45.100 -0.037 0.000 0.652 759 G HN 0.365 8.712 8.290 0.094 0.000 0.531 760 Y N 2.978 123.208 120.300 -0.117 0.000 2.030 760 Y HA -0.526 3.843 4.550 -0.302 0.000 0.272 760 Y C 0.746 176.665 175.900 0.031 0.000 1.185 760 Y CA 4.164 62.242 58.100 -0.037 0.000 1.120 760 Y CB 0.099 38.708 38.460 0.249 0.000 0.955 760 Y HN -0.284 7.986 8.280 0.257 0.164 0.495 761 Y N -5.015 115.137 120.300 -0.247 0.000 2.509 761 Y HA -0.127 4.107 4.550 -0.527 0.000 0.293 761 Y C 1.391 177.135 175.900 -0.259 0.000 1.133 761 Y CA 1.743 59.639 58.100 -0.340 0.000 1.283 761 Y CB -0.729 37.600 38.460 -0.218 0.000 1.001 761 Y HN 0.240 8.751 8.280 0.385 0.000 0.555 762 E N -0.852 119.298 120.200 -0.085 0.000 2.060 762 E HA -0.224 4.063 4.350 -0.105 0.000 0.189 762 E C 1.460 177.936 176.600 -0.207 0.000 0.974 762 E CA 2.007 58.332 56.400 -0.126 0.000 0.808 762 E CB 0.225 29.871 29.700 -0.090 0.000 0.768 762 E HN -0.437 7.716 8.360 -0.047 0.179 0.453 763 V N -0.949 118.800 119.914 -0.276 0.000 2.427 763 V HA -0.218 3.761 4.120 -0.234 0.000 0.248 763 V C 0.365 176.276 176.094 -0.306 0.000 1.051 763 V CA 2.712 64.825 62.300 -0.312 0.000 1.048 763 V CB 1.028 32.515 31.823 -0.559 0.000 0.666 763 V HN 0.142 8.045 8.190 -0.292 0.111 0.456 764 I N 0.296 120.652 120.570 -0.356 0.000 2.316 764 I HA 0.058 4.001 4.170 -0.377 0.000 0.286 764 I C -0.469 175.292 176.117 -0.594 0.000 1.107 764 I CA -1.492 59.549 61.300 -0.431 0.000 1.219 764 I CB -2.483 35.257 38.000 -0.434 0.000 1.455 764 I HN 0.088 7.959 8.210 -0.357 0.125 0.498 765 R N 6.254 126.324 120.500 -0.717 0.000 2.133 765 R HA -0.296 3.734 4.340 -0.516 0.000 0.247 765 R C -0.976 174.875 176.300 -0.748 0.000 1.151 765 R CA 2.527 58.119 56.100 -0.847 0.000 0.971 765 R CB 0.088 29.619 30.300 -1.282 0.000 0.866 765 R HN -0.240 7.630 8.270 -0.668 0.000 0.447 766 F N -5.789 113.985 119.950 -0.294 0.000 2.769 766 F HA 0.351 4.669 4.527 -0.348 0.000 0.358 766 F C -2.697 172.889 175.800 -0.356 0.000 1.285 766 F CA -4.976 52.838 58.000 -0.310 0.000 1.199 766 F CB -0.297 38.579 39.000 -0.207 0.000 1.558 766 F HN -0.714 6.942 8.300 -1.047 0.016 0.583 767 P HA 0.026 4.295 4.420 -0.252 0.000 0.271 767 P C -1.630 175.558 177.300 -0.186 0.000 1.380 767 P CA -0.193 62.668 63.100 -0.397 0.000 0.992 767 P CB -0.659 30.473 31.700 -0.946 0.000 1.230 768 M N 4.786 124.304 119.600 -0.136 0.000 2.472 768 M HA 0.227 4.645 4.480 -0.104 0.000 0.331 768 M C -2.166 174.051 176.300 -0.138 0.000 1.170 768 M CA -1.111 54.106 55.300 -0.138 0.000 1.009 768 M CB 3.375 35.864 32.600 -0.185 0.000 1.672 768 M HN -0.549 7.651 8.290 -0.151 0.000 0.453 769 D N 1.246 121.590 120.400 -0.094 0.000 2.614 769 D HA 0.268 4.866 4.640 -0.069 0.000 0.264 769 D C 0.504 176.764 176.300 -0.066 0.000 1.092 769 D CA -0.256 53.717 54.000 -0.045 0.000 1.071 769 D CB 4.558 45.390 40.800 0.054 0.000 1.443 769 D HN -0.145 8.175 8.370 -0.083 0.000 0.528 770 L N -0.448 120.781 121.223 0.009 0.000 2.217 770 L HA -0.155 4.151 4.340 -0.058 0.000 0.211 770 L C 1.908 178.801 176.870 0.037 0.000 1.107 770 L CA 3.508 58.357 54.840 0.015 0.000 0.783 770 L CB -0.257 41.856 42.059 0.089 0.000 0.919 770 L HN 0.877 9.025 8.230 0.083 0.132 0.442 771 K N 0.211 120.639 120.400 0.047 0.000 2.076 771 K HA -0.119 4.242 4.320 0.069 0.000 0.204 771 K C 2.200 178.824 176.600 0.039 0.000 1.051 771 K CA 2.842 59.161 56.287 0.054 0.000 0.949 771 K CB -0.370 32.162 32.500 0.054 0.000 0.726 771 K HN -0.643 7.625 8.250 0.052 0.013 0.443 772 T N 1.615 116.177 114.554 0.013 0.000 2.746 772 T HA -0.345 4.143 4.350 -0.019 -0.149 0.267 772 T C 1.833 176.518 174.700 -0.024 0.000 1.039 772 T CA 4.781 66.868 62.100 -0.021 0.000 1.142 772 T CB -0.393 68.449 68.868 -0.044 0.000 0.866 772 T HN -0.016 8.234 8.240 0.016 0.000 0.444 773 M N 1.811 121.400 119.600 -0.019 0.000 2.084 773 M HA -0.145 4.413 4.480 0.129 0.000 0.259 773 M C 2.521 178.957 176.300 0.226 0.000 1.072 773 M CA 2.335 57.657 55.300 0.038 0.000 1.107 773 M CB -0.673 31.814 32.600 -0.189 0.000 1.299 773 M HN 0.420 8.493 8.290 -0.046 0.190 0.413 774 S N -1.446 114.347 115.700 0.154 0.000 2.419 774 S HA -0.414 4.243 4.470 0.311 0.000 0.235 774 S C 2.002 176.725 174.600 0.205 0.000 1.019 774 S CA 3.351 61.684 58.200 0.220 0.000 0.982 774 S CB -0.604 62.689 63.200 0.154 0.000 0.789 774 S HN 0.436 8.663 8.310 0.082 0.132 0.490 775 E N 2.955 123.223 120.200 0.115 0.000 2.031 775 E HA -0.406 3.986 4.350 0.069 0.000 0.193 775 E C 2.224 178.845 176.600 0.035 0.000 0.994 775 E CA 3.365 59.797 56.400 0.053 0.000 0.800 775 E CB -0.033 29.660 29.700 -0.012 0.000 0.752 775 E HN 0.177 8.326 8.360 0.086 0.262 0.447 776 R N -0.844 119.624 120.500 -0.054 0.000 2.083 776 R HA -0.309 3.855 4.340 -0.294 0.000 0.237 776 R C 2.718 179.066 176.300 0.080 0.000 1.137 776 R CA 3.241 59.186 56.100 -0.258 0.000 0.951 776 R CB -0.251 29.512 30.300 -0.896 0.000 0.851 776 R HN -0.343 7.901 8.270 -0.043 0.000 0.434 777 L N -0.274 121.262 121.223 0.522 0.000 1.997 777 L HA -0.348 4.680 4.340 1.147 0.000 0.216 777 L C 1.955 179.167 176.870 0.571 0.000 1.074 777 L CA 3.065 58.379 54.840 0.790 0.000 0.763 777 L CB -1.182 41.289 42.059 0.685 0.000 0.890 777 L HN 0.430 9.078 8.230 0.696 0.000 0.434 778 K N -0.947 119.678 120.400 0.376 0.000 2.020 778 K HA -0.381 4.182 4.320 0.406 0.000 0.212 778 K C 2.272 178.976 176.600 0.173 0.000 1.050 778 K CA 3.490 59.956 56.287 0.298 0.000 0.929 778 K CB -0.258 32.348 32.500 0.176 0.000 0.714 778 K HN 0.491 8.729 8.250 0.315 0.200 0.443 779 N N -3.912 114.855 118.700 0.111 0.000 2.571 779 N HA -0.125 4.612 4.740 -0.004 0.000 0.189 779 N C 0.068 175.568 175.510 -0.017 0.000 1.154 779 N CA 0.791 53.859 53.050 0.030 0.000 0.907 779 N CB -0.114 38.398 38.487 0.041 0.000 0.977 779 N HN -0.483 7.900 8.380 0.124 0.071 0.449 780 R N -6.869 113.648 120.500 0.029 0.000 3.936 780 R HA -0.431 4.127 4.340 0.247 -0.070 0.366 780 R C -1.107 175.255 176.300 0.103 0.000 1.158 780 R CA 0.771 56.868 56.100 -0.005 0.000 0.969 780 R CB -3.399 26.704 30.300 -0.328 0.000 1.504 780 R HN 0.138 8.260 8.270 0.183 0.257 0.538 781 Y N -1.278 118.976 120.300 -0.077 0.000 2.193 781 Y HA -0.380 4.088 4.550 -0.137 0.000 0.285 781 Y C 0.319 176.098 175.900 -0.202 0.000 1.166 781 Y CA 3.114 61.089 58.100 -0.209 0.000 1.181 781 Y CB 0.542 38.781 38.460 -0.369 0.000 0.976 781 Y HN -0.149 8.112 8.280 0.185 0.130 0.520 782 Y N -3.622 116.872 120.300 0.322 0.000 2.525 782 Y HA -0.163 4.479 4.550 0.153 0.000 0.337 782 Y C 0.422 176.377 175.900 0.092 0.000 1.248 782 Y CA 0.009 58.252 58.100 0.239 0.000 1.882 782 Y CB -2.417 36.309 38.460 0.444 0.000 1.811 782 Y HN -0.311 8.055 8.280 0.168 0.014 0.434 783 V N -3.675 116.249 119.914 0.017 0.000 3.636 783 V HA -0.042 4.109 4.120 0.053 0.000 0.279 783 V C -1.417 174.695 176.094 0.031 0.000 1.263 783 V CA -0.311 61.992 62.300 0.005 0.000 1.182 783 V CB -0.089 31.684 31.823 -0.083 0.000 0.955 783 V HN -0.361 7.679 8.190 -0.180 0.042 0.443 784 S N -2.121 113.637 115.700 0.096 0.000 2.582 784 S HA 0.161 4.670 4.470 0.065 0.000 0.287 784 S C 0.414 175.126 174.600 0.187 0.000 1.146 784 S CA -0.607 57.650 58.200 0.096 0.000 0.941 784 S CB 1.614 64.842 63.200 0.047 0.000 1.115 784 S HN -0.711 7.555 8.310 0.175 0.149 0.458 785 K N 6.007 126.481 120.400 0.122 0.000 2.442 785 K HA -0.266 4.146 4.320 0.154 0.000 0.200 785 K C 1.042 177.783 176.600 0.235 0.000 1.045 785 K CA 2.792 59.162 56.287 0.138 0.000 0.937 785 K CB -0.570 31.935 32.500 0.008 0.000 0.757 785 K HN 0.534 8.823 8.250 0.065 0.000 0.474 786 K N -0.472 120.038 120.400 0.183 0.000 2.103 786 K HA -0.158 4.264 4.320 0.171 0.000 0.204 786 K C 1.956 178.697 176.600 0.234 0.000 1.052 786 K CA 2.431 58.821 56.287 0.172 0.000 0.945 786 K CB -0.778 31.782 32.500 0.101 0.000 0.722 786 K HN -0.108 8.152 8.250 0.139 0.073 0.443 787 L N -0.115 121.287 121.223 0.299 0.000 2.042 787 L HA -0.385 4.127 4.340 0.287 0.000 0.210 787 L C 1.984 179.218 176.870 0.606 0.000 1.076 787 L CA 3.270 58.363 54.840 0.422 0.000 0.749 787 L CB -0.202 42.109 42.059 0.421 0.000 0.893 787 L HN -0.090 8.196 8.230 0.259 0.100 0.432 788 F N -0.857 119.378 119.950 0.475 0.000 2.206 788 F HA -0.187 4.172 4.527 -0.279 0.000 0.298 788 F C 1.969 177.834 175.800 0.108 0.000 1.090 788 F CA 3.406 61.416 58.000 0.017 0.000 1.323 788 F CB 0.724 39.577 39.000 -0.245 0.000 1.028 788 F HN -0.633 8.025 8.300 0.724 0.076 0.492 789 M N -0.787 119.041 119.600 0.380 0.000 2.073 789 M HA -0.475 4.359 4.480 0.591 0.000 0.259 789 M C 1.735 178.165 176.300 0.217 0.000 1.079 789 M CA 3.765 59.292 55.300 0.378 0.000 1.131 789 M CB -0.334 32.438 32.600 0.287 0.000 1.316 789 M HN 0.335 8.605 8.290 0.385 0.252 0.415 790 A N -0.603 122.308 122.820 0.152 0.000 1.884 790 A HA -0.376 3.986 4.320 0.070 0.000 0.219 790 A C 2.237 179.789 177.584 -0.054 0.000 1.197 790 A CA 3.344 55.417 52.037 0.059 0.000 0.637 790 A CB -1.079 17.951 19.000 0.050 0.000 0.827 790 A HN 0.545 8.690 8.150 0.181 0.113 0.450 791 D N -1.610 118.756 120.400 -0.057 0.000 2.084 791 D HA -0.240 4.302 4.640 -0.163 0.000 0.196 791 D C 2.352 178.408 176.300 -0.407 0.000 0.985 791 D CA 3.434 57.335 54.000 -0.166 0.000 0.826 791 D CB -0.182 40.591 40.800 -0.046 0.000 0.978 791 D HN -0.463 7.936 8.370 0.049 0.000 0.456 792 L N -0.345 120.559 121.223 -0.531 0.000 2.079 792 L HA -0.410 3.411 4.340 -0.866 0.000 0.210 792 L C 2.059 177.929 176.870 -1.667 0.000 1.081 792 L CA 3.084 57.367 54.840 -0.927 0.000 0.752 792 L CB -0.153 41.496 42.059 -0.683 0.000 0.896 792 L HN -0.465 7.503 8.230 -0.437 0.000 0.433 793 Q N -2.866 116.445 119.800 -0.814 0.000 2.297 793 Q HA -0.340 3.706 4.340 -0.491 0.000 0.204 793 Q C 2.379 178.103 176.000 -0.460 0.000 0.962 793 Q CA 3.066 58.590 55.803 -0.464 0.000 0.879 793 Q CB -0.320 28.489 28.738 0.119 0.000 0.947 793 Q HN 0.662 8.506 8.270 -0.389 0.193 0.462 794 R N -1.116 119.108 120.500 -0.459 0.000 2.153 794 R HA -0.220 4.024 4.340 -0.160 0.000 0.218 794 R C 1.861 177.907 176.300 -0.423 0.000 1.072 794 R CA 2.524 58.445 56.100 -0.298 0.000 0.990 794 R CB -0.605 29.576 30.300 -0.199 0.000 0.889 794 R HN -0.215 7.552 8.270 -0.479 0.215 0.452 795 V N -0.097 119.369 119.914 -0.747 0.000 2.446 795 V HA -0.006 3.931 4.120 -0.537 -0.139 0.244 795 V C 1.116 176.605 176.094 -1.009 0.000 1.039 795 V CA 3.046 64.852 62.300 -0.823 0.000 1.045 795 V CB -0.235 31.076 31.823 -0.853 0.000 0.681 795 V HN -0.532 6.905 8.190 -0.975 0.168 0.459 796 F N -0.576 118.939 119.950 -0.724 0.000 2.113 796 F HA -0.218 3.771 4.527 -0.895 0.000 0.297 796 F C 2.438 177.977 175.800 -0.436 0.000 1.103 796 F CA 2.517 60.135 58.000 -0.637 0.000 1.248 796 F CB -2.008 36.758 39.000 -0.390 0.000 0.999 796 F HN -0.351 6.886 8.300 -1.771 0.000 0.475 797 T N -0.492 113.963 114.554 -0.165 0.000 2.746 797 T HA -0.445 3.845 4.350 -0.100 0.000 0.267 797 T C 1.826 176.423 174.700 -0.173 0.000 1.039 797 T CA 5.112 67.137 62.100 -0.125 0.000 1.142 797 T CB -0.049 68.789 68.868 -0.050 0.000 0.866 797 T HN 0.270 8.268 8.240 -0.214 0.114 0.444 798 N N 0.304 118.884 118.700 -0.200 0.000 2.309 798 N HA -0.225 4.454 4.740 -0.102 0.000 0.182 798 N C 1.596 177.043 175.510 -0.105 0.000 1.018 798 N CA 2.597 55.568 53.050 -0.131 0.000 0.876 798 N CB -1.335 37.083 38.487 -0.115 0.000 0.972 798 N HN -0.409 7.711 8.380 -0.257 0.106 0.434 799 C N -0.076 119.074 119.300 -0.250 0.000 2.467 799 C HA -0.136 4.304 4.460 -0.033 0.000 0.279 799 C C 1.313 176.018 174.990 -0.474 0.000 1.347 799 C CA 2.391 61.285 59.018 -0.206 0.000 1.748 799 C CB 0.303 27.913 27.740 -0.216 0.000 1.977 799 C HN -0.361 7.509 8.230 -0.360 0.144 0.501 800 K N -1.151 118.863 120.400 -0.643 0.000 2.305 800 K HA -0.151 2.314 4.320 -3.091 0.000 0.199 800 K C 1.232 177.517 176.600 -0.525 0.000 1.047 800 K CA 2.591 58.150 56.287 -1.214 0.000 0.976 800 K CB -0.226 31.938 32.500 -0.560 0.000 0.765 800 K HN 0.000 7.762 8.250 -0.418 0.237 0.474 801 E N -1.857 118.213 120.200 -0.217 0.000 2.014 801 E HA -0.191 4.155 4.350 -0.007 0.000 0.190 801 E C 1.083 177.748 176.600 0.109 0.000 0.980 801 E CA 2.045 58.429 56.400 -0.028 0.000 0.807 801 E CB 0.037 29.714 29.700 -0.039 0.000 0.770 801 E HN -0.113 7.856 8.360 -0.230 0.253 0.451 802 Y N -1.361 118.921 120.300 -0.031 0.000 2.177 802 Y HA -0.137 4.438 4.550 0.041 0.000 0.291 802 Y C -0.433 175.521 175.900 0.091 0.000 1.117 802 Y CA 0.945 59.071 58.100 0.043 0.000 1.114 802 Y CB 0.788 39.301 38.460 0.087 0.000 1.017 802 Y HN -0.578 7.805 8.280 0.172 0.000 0.505 803 N N 0.617 119.305 118.700 -0.019 0.000 2.381 803 N HA 0.032 4.606 4.740 -0.277 0.000 0.241 803 N C -2.153 173.547 175.510 0.317 0.000 1.279 803 N CA -0.888 52.132 53.050 -0.050 0.000 0.896 803 N CB -1.128 37.360 38.487 0.002 0.000 1.118 803 N HN -0.437 7.958 8.380 0.025 0.000 0.438 804 P HA 0.536 5.033 4.420 0.128 0.000 0.296 804 P C -2.049 175.184 177.300 -0.112 0.000 1.301 804 P CA -2.141 61.021 63.100 0.104 0.000 0.862 804 P CB 1.044 32.729 31.700 -0.024 0.000 1.046 805 P HA -0.133 3.691 4.420 -0.992 0.000 0.240 805 P C -0.735 176.384 177.300 -0.302 0.000 1.186 805 P CA 1.338 63.936 63.100 -0.837 0.000 0.755 805 P CB 0.254 31.438 31.700 -0.860 0.000 0.870 806 E N -4.424 115.657 120.200 -0.198 0.000 2.201 806 E HA -0.059 4.222 4.350 -0.116 0.000 0.193 806 E C 0.350 176.879 176.600 -0.117 0.000 0.957 806 E CA 0.026 56.349 56.400 -0.128 0.000 0.858 806 E CB 0.579 30.215 29.700 -0.106 0.000 0.816 806 E HN -0.242 7.846 8.360 -0.191 0.157 0.475 807 S N 0.814 116.425 115.700 -0.149 0.000 2.598 807 S HA -0.118 4.212 4.470 -0.233 0.000 0.256 807 S C 1.242 175.707 174.600 -0.225 0.000 1.350 807 S CA 1.102 59.148 58.200 -0.258 0.000 0.984 807 S CB 0.904 63.839 63.200 -0.442 0.000 0.930 807 S HN -0.205 7.922 8.310 -0.131 0.104 0.577 808 E N 1.159 121.170 120.200 -0.315 0.000 2.072 808 E HA -0.160 4.212 4.350 0.037 0.000 0.190 808 E C 2.157 178.705 176.600 -0.087 0.000 0.982 808 E CA 2.877 59.253 56.400 -0.040 0.000 0.803 808 E CB -0.607 29.324 29.700 0.385 0.000 0.755 808 E HN 0.720 8.774 8.360 -0.511 0.000 0.453 809 Y N -1.668 118.502 120.300 -0.217 0.000 2.133 809 Y HA -0.208 3.900 4.550 -0.736 0.000 0.287 809 Y C 1.887 177.780 175.900 -0.013 0.000 1.134 809 Y CA 0.861 58.750 58.100 -0.351 0.000 1.133 809 Y CB -1.767 36.508 38.460 -0.309 0.000 0.987 809 Y HN -0.247 7.363 8.280 -1.116 0.000 0.502 810 Y N 0.333 120.648 120.300 0.026 0.000 2.030 810 Y HA -0.527 4.217 4.550 0.100 -0.134 0.272 810 Y C 1.870 177.789 175.900 0.031 0.000 1.185 810 Y CA 3.196 61.319 58.100 0.038 0.000 1.120 810 Y CB -0.289 38.152 38.460 -0.032 0.000 0.955 810 Y HN -0.022 8.320 8.280 0.103 0.000 0.495 811 K N -3.064 117.505 120.400 0.281 0.000 2.063 811 K HA -0.423 4.012 4.320 0.192 0.000 0.208 811 K C 2.405 179.062 176.600 0.094 0.000 1.048 811 K CA 3.402 59.781 56.287 0.154 0.000 0.928 811 K CB -0.610 31.921 32.500 0.053 0.000 0.713 811 K HN -0.387 7.976 8.250 0.189 0.000 0.442 812 C N -1.749 117.570 119.300 0.031 0.000 2.409 812 C HA -0.206 4.171 4.460 -0.137 0.000 0.284 812 C C 2.175 177.190 174.990 0.042 0.000 1.354 812 C CA 3.046 61.999 59.018 -0.108 0.000 1.787 812 C CB -0.740 26.761 27.740 -0.398 0.000 1.900 812 C HN -0.262 7.905 8.230 0.030 0.081 0.520 813 A N 0.670 123.634 122.820 0.240 0.000 1.855 813 A HA -0.264 4.332 4.320 0.460 0.000 0.213 813 A C 1.487 179.063 177.584 -0.014 0.000 1.195 813 A CA 3.298 55.472 52.037 0.229 0.000 0.610 813 A CB -0.690 18.354 19.000 0.073 0.000 0.837 813 A HN 0.196 8.285 8.150 0.231 0.200 0.444 814 N N -0.822 117.907 118.700 0.047 0.000 2.120 814 N HA -0.255 4.469 4.740 -0.026 0.000 0.188 814 N C 2.421 177.910 175.510 -0.034 0.000 1.024 814 N CA 2.914 55.971 53.050 0.011 0.000 0.852 814 N CB -0.101 38.443 38.487 0.095 0.000 1.003 814 N HN -0.605 7.860 8.380 0.142 0.000 0.424 815 I N -0.006 120.561 120.570 -0.005 0.000 2.113 815 I HA -0.493 3.726 4.170 0.083 0.000 0.238 815 I C 1.361 177.499 176.117 0.035 0.000 1.070 815 I CA 4.065 65.386 61.300 0.035 0.000 1.332 815 I CB 0.022 38.039 38.000 0.028 0.000 1.044 815 I HN 0.389 8.486 8.210 0.015 0.122 0.402 816 L N 0.535 121.633 121.223 -0.207 0.000 1.971 816 L HA -0.445 3.801 4.340 -0.157 0.000 0.215 816 L C 2.200 178.976 176.870 -0.156 0.000 1.072 816 L CA 3.090 57.778 54.840 -0.253 0.000 0.758 816 L CB -0.191 41.691 42.059 -0.296 0.000 0.889 816 L HN -0.063 7.904 8.230 -0.237 0.121 0.433 817 E N -2.380 117.419 120.200 -0.669 0.000 2.253 817 E HA -0.404 3.143 4.350 -1.338 0.000 0.202 817 E C 2.380 179.095 176.600 0.192 0.000 1.014 817 E CA 3.417 59.422 56.400 -0.660 0.000 0.823 817 E CB -0.363 28.972 29.700 -0.609 0.000 0.736 817 E HN 0.198 8.034 8.360 -0.688 0.111 0.478 818 K N -1.042 119.427 120.400 0.114 0.000 2.044 818 K HA -0.220 4.155 4.320 0.092 0.000 0.204 818 K C 1.970 178.774 176.600 0.340 0.000 1.045 818 K CA 2.559 58.952 56.287 0.177 0.000 0.951 818 K CB -0.196 32.368 32.500 0.107 0.000 0.738 818 K HN -0.707 7.394 8.250 0.030 0.167 0.443 819 F N 2.056 122.144 119.950 0.230 0.000 2.046 819 F HA -0.436 4.176 4.527 0.141 0.000 0.297 819 F C 1.656 177.607 175.800 0.252 0.000 1.123 819 F CA 2.715 60.849 58.000 0.224 0.000 1.199 819 F CB -0.186 38.984 39.000 0.284 0.000 0.972 819 F HN -0.039 8.573 8.300 0.520 0.000 0.474 820 F N -0.427 119.941 119.950 0.697 0.000 2.085 820 F HA -0.569 4.304 4.527 0.577 0.000 0.299 820 F C 0.696 176.658 175.800 0.270 0.000 1.096 820 F CA 3.667 61.961 58.000 0.489 0.000 1.227 820 F CB -0.560 38.662 39.000 0.370 0.000 0.983 820 F HN 0.642 9.460 8.300 1.033 0.102 0.482 821 F N -1.849 117.978 119.950 -0.204 0.000 2.161 821 F HA -0.444 3.655 4.527 -0.715 0.000 0.300 821 F C 2.176 177.822 175.800 -0.257 0.000 1.089 821 F CA 3.721 61.505 58.000 -0.360 0.000 1.282 821 F CB -0.487 38.452 39.000 -0.102 0.000 1.010 821 F HN -0.389 8.089 8.300 0.616 0.191 0.485 822 S N -2.255 113.411 115.700 -0.056 0.000 2.428 822 S HA -0.263 4.142 4.470 -0.107 0.000 0.230 822 S C 2.136 176.593 174.600 -0.239 0.000 1.014 822 S CA 3.065 61.175 58.200 -0.150 0.000 0.957 822 S CB -0.568 62.526 63.200 -0.178 0.000 0.784 822 S HN 0.061 8.272 8.310 0.044 0.125 0.499 823 K N 0.973 121.212 120.400 -0.268 0.000 2.137 823 K HA -0.054 4.130 4.320 -0.226 0.000 0.202 823 K C 2.536 178.998 176.600 -0.229 0.000 1.052 823 K CA 1.697 57.853 56.287 -0.219 0.000 0.961 823 K CB -0.123 32.333 32.500 -0.073 0.000 0.741 823 K HN -0.235 7.710 8.250 -0.231 0.166 0.452 824 I N -2.350 118.007 120.570 -0.356 0.000 2.233 824 I HA -0.362 3.627 4.170 -0.302 0.000 0.243 824 I C 1.539 177.456 176.117 -0.334 0.000 1.093 824 I CA 3.719 64.782 61.300 -0.395 0.000 1.380 824 I CB -0.994 36.617 38.000 -0.649 0.000 1.067 824 I HN 0.337 8.271 8.210 -0.459 0.000 0.413 825 K N 0.602 120.786 120.400 -0.360 0.000 2.020 825 K HA -0.420 3.750 4.320 -0.250 0.000 0.212 825 K C 2.727 179.220 176.600 -0.178 0.000 1.050 825 K CA 3.957 60.094 56.287 -0.249 0.000 0.929 825 K CB -0.170 32.214 32.500 -0.194 0.000 0.714 825 K HN -0.052 7.934 8.250 -0.440 0.000 0.443 826 E N -0.998 119.098 120.200 -0.174 0.000 2.118 826 E HA -0.268 4.013 4.350 -0.115 0.000 0.195 826 E C 1.312 177.834 176.600 -0.130 0.000 0.992 826 E CA 2.630 58.948 56.400 -0.138 0.000 0.804 826 E CB -0.574 29.040 29.700 -0.143 0.000 0.741 826 E HN -0.366 7.875 8.360 -0.199 0.000 0.458 827 A N -3.722 119.005 122.820 -0.156 0.000 2.370 827 A HA 0.044 4.291 4.320 -0.122 0.000 0.238 827 A C -0.153 177.347 177.584 -0.140 0.000 1.289 827 A CA -0.776 51.173 52.037 -0.148 0.000 0.885 827 A CB -0.802 18.090 19.000 -0.179 0.000 0.961 827 A HN -0.592 7.321 8.150 -0.186 0.125 0.499 828 G N -1.531 107.190 108.800 -0.131 0.000 2.203 828 G HA2 -0.423 3.475 3.960 -0.103 0.000 0.263 828 G HA3 -0.423 3.611 3.960 -0.089 -0.127 0.263 828 G C 0.074 174.901 174.900 -0.122 0.000 1.012 828 G CA 1.271 46.305 45.100 -0.110 0.000 0.749 828 G HN -0.345 7.677 8.290 -0.133 0.188 0.512 829 L N -1.016 120.107 121.223 -0.167 0.000 1.893 829 L HA -0.201 4.060 4.340 -0.132 0.000 0.218 829 L C 0.893 177.669 176.870 -0.157 0.000 1.124 829 L CA 1.628 56.367 54.840 -0.169 0.000 0.850 829 L CB 0.184 42.104 42.059 -0.231 0.000 0.904 829 L HN 0.086 8.058 8.230 -0.193 0.142 0.462 830 I N -6.267 114.152 120.570 -0.251 0.000 3.359 830 I HA -0.482 3.566 4.170 -0.203 0.000 0.356 830 I C -0.077 175.972 176.117 -0.115 0.000 1.184 830 I CA 1.866 63.022 61.300 -0.241 0.000 1.514 830 I CB -0.822 36.923 38.000 -0.425 0.000 1.274 830 I HN -0.208 7.790 8.210 -0.353 0.000 0.488 831 D N 5.365 125.736 120.400 -0.049 0.000 1.852 831 D HA 0.014 4.641 4.640 -0.022 0.000 0.559 831 D C -0.809 175.499 176.300 0.014 0.000 0.873 831 D CA 0.204 54.194 54.000 -0.018 0.000 1.045 831 D CB 1.922 42.710 40.800 -0.020 0.000 1.579 831 D HN 0.253 8.605 8.370 -0.030 0.000 0.509 832 K N 0.000 120.419 120.400 0.031 0.000 2.780 832 K HA 0.000 4.343 4.320 0.038 0.000 0.191 832 K CA 0.000 56.316 56.287 0.049 0.000 0.838 832 K CB 0.000 32.543 32.500 0.071 0.000 1.064 832 K HN 0.000 8.267 8.250 0.028 0.000 0.543