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 1jm4_1_B 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 3.982 3.960 0.037 0.000 0.244 715 G C 0.000 174.931 174.900 0.051 0.000 0.946 715 G CA 0.000 45.123 45.100 0.039 0.000 0.502 716 S N -0.001 115.743 115.700 0.074 0.000 2.609 716 S HA 0.406 4.913 4.470 0.062 0.000 0.250 716 S C -1.240 173.426 174.600 0.111 0.000 1.112 716 S CA 0.602 58.844 58.200 0.070 0.000 1.102 716 S CB 1.275 64.496 63.200 0.036 0.000 1.124 716 S HN 0.028 8.391 8.310 0.088 0.000 0.460 717 H N 4.447 123.521 119.070 0.006 0.000 2.636 717 H HA 0.055 4.613 4.556 0.003 0.000 0.202 717 H C -0.481 174.849 175.328 0.003 0.000 0.870 717 H CA 0.392 56.442 56.048 0.004 0.000 0.943 717 H CB 0.532 30.297 29.762 0.003 0.000 1.259 717 H HN 0.213 8.582 8.280 0.148 0.000 0.440 718 M N 0.130 119.816 119.600 0.144 0.000 3.299 718 M HA -0.257 4.266 4.480 0.071 0.000 0.169 718 M C -1.117 175.239 176.300 0.093 0.000 1.347 718 M CA 0.454 55.800 55.300 0.077 0.000 0.856 718 M CB -1.213 31.400 32.600 0.022 0.000 1.266 718 M HN 0.124 8.514 8.290 0.167 0.000 0.639 719 S N 2.591 118.378 115.700 0.145 0.000 2.311 719 S HA -0.240 4.330 4.470 0.167 0.000 0.209 719 S C 0.538 175.174 174.600 0.060 0.000 1.029 719 S CA 1.479 59.760 58.200 0.135 0.000 0.968 719 S CB 0.851 64.124 63.200 0.121 0.000 0.946 719 S HN 0.198 8.795 8.310 0.141 -0.203 0.450 720 K N -2.081 118.342 120.400 0.037 0.000 3.148 720 K HA -0.348 3.974 4.320 0.004 0.000 0.267 720 K C -1.911 174.702 176.600 0.021 0.000 0.996 720 K CA 0.938 57.236 56.287 0.018 0.000 0.737 720 K CB -2.173 30.338 32.500 0.018 0.000 1.308 720 K HN -0.319 8.177 8.250 0.035 -0.224 0.470 721 E N -1.233 118.980 120.200 0.021 0.000 2.129 721 E HA 0.399 4.763 4.350 0.023 0.000 0.268 721 E C -1.719 174.889 176.600 0.013 0.000 0.900 721 E CA -3.043 53.370 56.400 0.021 0.000 0.755 721 E CB 1.239 30.955 29.700 0.027 0.000 1.117 721 E HN -0.832 7.540 8.360 0.020 0.000 0.410 722 P HA 0.134 4.555 4.420 0.002 0.000 0.249 722 P C -0.116 177.191 177.300 0.012 0.000 1.229 722 P CA 0.205 63.312 63.100 0.012 0.000 0.788 722 P CB 0.641 32.356 31.700 0.025 0.000 1.072 723 R N -3.796 116.712 120.500 0.013 0.000 2.921 723 R HA -0.408 3.940 4.340 0.012 0.000 0.193 723 R C -0.169 176.139 176.300 0.014 0.000 0.860 723 R CA 2.477 58.584 56.100 0.012 0.000 1.474 723 R CB -1.608 28.696 30.300 0.007 0.000 0.643 723 R HN -0.031 8.179 8.270 0.015 0.069 0.634 724 D N -1.234 119.174 120.400 0.014 0.000 2.192 724 D HA 0.422 5.071 4.640 0.015 0.000 0.246 724 D C -1.263 175.053 176.300 0.027 0.000 1.042 724 D CA -2.587 51.423 54.000 0.017 0.000 0.847 724 D CB 1.166 41.974 40.800 0.014 0.000 1.186 724 D HN -0.532 7.836 8.370 0.012 0.009 0.461 725 P HA -0.088 4.366 4.420 0.056 0.000 0.214 725 P C 1.281 178.623 177.300 0.071 0.000 1.162 725 P CA 2.317 65.447 63.100 0.050 0.000 0.879 725 P CB 0.591 32.315 31.700 0.040 0.000 0.786 726 D N -3.365 117.062 120.400 0.046 0.000 2.133 726 D HA -0.288 4.388 4.640 0.060 0.000 0.195 726 D C 2.265 178.621 176.300 0.093 0.000 0.997 726 D CA 3.901 57.932 54.000 0.052 0.000 0.840 726 D CB -0.322 40.475 40.800 -0.004 0.000 0.947 726 D HN 0.103 8.487 8.370 0.024 0.000 0.452 727 Q N -2.079 117.754 119.800 0.055 0.000 2.152 727 Q HA -0.250 4.116 4.340 0.044 0.000 0.206 727 Q C 2.354 178.379 176.000 0.041 0.000 0.985 727 Q CA 2.960 58.789 55.803 0.043 0.000 0.863 727 Q CB -0.353 28.398 28.738 0.021 0.000 0.904 727 Q HN 0.435 8.724 8.270 0.038 0.004 0.422 728 L N -1.150 120.099 121.223 0.043 0.000 2.109 728 L HA -0.282 4.029 4.340 -0.048 0.000 0.207 728 L C 1.775 178.643 176.870 -0.004 0.000 1.086 728 L CA 2.259 57.098 54.840 -0.002 0.000 0.760 728 L CB -1.119 40.952 42.059 0.020 0.000 0.910 728 L HN -0.468 7.678 8.230 0.054 0.116 0.437 729 Y N 1.110 121.386 120.300 -0.040 0.000 2.069 729 Y HA -0.578 3.963 4.550 -0.016 0.000 0.278 729 Y C 1.843 177.714 175.900 -0.047 0.000 1.175 729 Y CA 4.272 62.356 58.100 -0.026 0.000 1.134 729 Y CB -0.218 38.245 38.460 0.005 0.000 0.965 729 Y HN 0.014 8.338 8.280 0.223 0.090 0.498 730 S N -4.299 111.485 115.700 0.140 0.000 2.461 730 S HA -0.209 4.248 4.470 -0.023 0.000 0.228 730 S C 2.172 176.733 174.600 -0.066 0.000 1.005 730 S CA 2.591 60.813 58.200 0.037 0.000 0.942 730 S CB -0.278 62.998 63.200 0.127 0.000 0.776 730 S HN -0.495 7.969 8.310 0.257 0.000 0.514 731 T N 5.997 120.501 114.554 -0.084 0.000 2.668 731 T HA -0.289 4.013 4.350 -0.081 0.000 0.262 731 T C 1.712 176.267 174.700 -0.242 0.000 1.045 731 T CA 3.927 65.952 62.100 -0.125 0.000 1.152 731 T CB -0.365 68.437 68.868 -0.111 0.000 0.864 731 T HN -0.602 7.468 8.240 -0.048 0.141 0.419 732 L N -0.419 120.548 121.223 -0.426 0.000 2.079 732 L HA -0.424 3.329 4.340 -0.979 0.000 0.210 732 L C 1.969 178.547 176.870 -0.487 0.000 1.081 732 L CA 3.505 57.822 54.840 -0.872 0.000 0.752 732 L CB -1.018 40.223 42.059 -1.364 0.000 0.896 732 L HN 0.674 8.576 8.230 -0.361 0.112 0.433 733 K N -1.392 118.805 120.400 -0.337 0.000 2.147 733 K HA -0.382 3.853 4.320 -0.141 0.000 0.205 733 K C 2.353 178.911 176.600 -0.071 0.000 1.049 733 K CA 3.440 59.615 56.287 -0.187 0.000 0.936 733 K CB -0.567 31.792 32.500 -0.236 0.000 0.722 733 K HN -0.228 7.724 8.250 -0.364 0.080 0.446 734 S N 0.087 115.742 115.700 -0.075 0.000 2.335 734 S HA -0.211 4.271 4.470 0.020 0.000 0.217 734 S C 1.800 176.427 174.600 0.045 0.000 1.032 734 S CA 3.262 61.460 58.200 -0.004 0.000 0.985 734 S CB -0.329 62.861 63.200 -0.017 0.000 0.896 734 S HN -0.271 7.713 8.310 -0.128 0.250 0.445 735 I N 1.547 122.133 120.570 0.027 0.000 2.151 735 I HA -0.547 3.726 4.170 0.171 0.000 0.243 735 I C 1.814 178.069 176.117 0.230 0.000 1.080 735 I CA 4.646 66.035 61.300 0.148 0.000 1.339 735 I CB -0.061 38.026 38.000 0.145 0.000 1.039 735 I HN -0.142 8.033 8.210 -0.058 0.000 0.409 736 L N -0.954 120.394 121.223 0.209 0.000 2.005 736 L HA -0.487 4.037 4.340 0.305 0.000 0.207 736 L C 1.266 178.243 176.870 0.178 0.000 1.072 736 L CA 4.285 59.275 54.840 0.250 0.000 0.744 736 L CB -0.126 42.085 42.059 0.253 0.000 0.895 736 L HN 0.504 8.684 8.230 0.103 0.112 0.433 737 Q N -1.342 118.532 119.800 0.123 0.000 2.156 737 Q HA -0.535 3.869 4.340 0.106 0.000 0.211 737 Q C 2.362 178.447 176.000 0.140 0.000 0.995 737 Q CA 3.614 59.483 55.803 0.111 0.000 0.877 737 Q CB -0.148 28.635 28.738 0.076 0.000 0.920 737 Q HN 0.358 8.553 8.270 0.088 0.127 0.416 738 Q N -3.542 116.357 119.800 0.166 0.000 2.269 738 Q HA -0.135 4.296 4.340 0.153 0.000 0.201 738 Q C 2.450 178.619 176.000 0.281 0.000 0.946 738 Q CA 2.570 58.494 55.803 0.202 0.000 0.877 738 Q CB -0.225 28.655 28.738 0.237 0.000 0.963 738 Q HN -0.267 8.090 8.270 0.163 0.010 0.472 739 V N 2.931 122.995 119.914 0.251 0.000 2.488 739 V HA -0.261 3.938 4.120 0.132 0.000 0.246 739 V C 2.408 178.641 176.094 0.233 0.000 1.046 739 V CA 2.387 64.809 62.300 0.203 0.000 1.053 739 V CB -0.387 31.550 31.823 0.191 0.000 0.679 739 V HN -0.127 8.052 8.190 0.230 0.149 0.458 740 K N -0.386 120.148 120.400 0.225 0.000 2.097 740 K HA -0.285 4.195 4.320 0.267 0.000 0.206 740 K C 0.695 177.488 176.600 0.322 0.000 1.049 740 K CA 3.026 59.462 56.287 0.248 0.000 0.933 740 K CB -0.125 32.483 32.500 0.181 0.000 0.717 740 K HN 0.614 8.865 8.250 0.204 0.121 0.442 741 S N -3.921 111.930 115.700 0.251 0.000 2.614 741 S HA 0.058 4.752 4.470 0.373 0.000 0.230 741 S C -0.410 174.270 174.600 0.133 0.000 0.952 741 S CA -0.483 57.868 58.200 0.252 0.000 0.949 741 S CB 0.298 63.585 63.200 0.145 0.000 0.786 741 S HN -0.779 7.647 8.310 0.207 0.008 0.478 742 H N 2.847 121.888 119.070 -0.049 0.000 2.690 742 H HA -0.013 4.372 4.556 -0.286 0.000 0.365 742 H C -0.012 174.888 175.328 -0.714 0.000 1.142 742 H CA 1.790 57.656 56.048 -0.303 0.000 1.417 742 H CB 1.223 30.843 29.762 -0.237 0.000 1.446 742 H HN -0.556 7.664 8.280 0.252 0.212 0.599 743 Q N 4.472 123.848 119.800 -0.706 0.000 2.415 743 Q HA -0.041 3.759 4.340 -0.900 0.000 0.206 743 Q C -0.766 174.647 176.000 -0.977 0.000 0.946 743 Q CA 1.261 56.580 55.803 -0.805 0.000 0.951 743 Q CB 0.063 28.536 28.738 -0.441 0.000 1.026 743 Q HN 0.489 8.264 8.270 -0.825 0.000 0.510 744 S N -4.441 110.816 115.700 -0.739 0.000 2.787 744 S HA 0.118 4.226 4.470 -0.604 0.000 0.255 744 S C -0.521 173.867 174.600 -0.354 0.000 1.051 744 S CA 0.290 58.188 58.200 -0.504 0.000 1.124 744 S CB 0.723 63.827 63.200 -0.159 0.000 1.104 744 S HN -0.205 7.734 8.310 -0.471 0.088 0.623 745 A N 0.593 123.226 122.820 -0.312 0.000 2.259 745 A HA 0.105 4.716 4.320 0.485 0.000 0.208 745 A C 0.632 178.434 177.584 0.365 0.000 1.201 745 A CA 0.952 53.103 52.037 0.191 0.000 0.824 745 A CB -0.347 18.808 19.000 0.258 0.000 0.838 745 A HN -0.724 7.076 8.150 -0.583 0.000 0.485 746 W N -1.988 119.282 121.300 -0.050 0.000 2.318 746 W HA -0.310 4.325 4.660 -0.042 0.000 0.313 746 W C 0.276 176.686 176.519 -0.180 0.000 1.221 746 W CA 1.722 59.009 57.345 -0.096 0.000 1.266 746 W CB -1.881 27.508 29.460 -0.118 0.000 1.150 746 W HN -0.011 7.950 8.180 -0.213 0.091 0.496 747 P HA -0.151 4.163 4.420 -0.178 0.000 0.219 747 P C 0.195 177.347 177.300 -0.247 0.000 1.150 747 P CA 2.097 64.993 63.100 -0.340 0.000 0.814 747 P CB -0.525 30.717 31.700 -0.764 0.000 0.787 748 F N -4.369 115.638 119.950 0.095 0.000 2.811 748 F HA 0.214 4.953 4.527 0.032 -0.193 0.301 748 F C 0.543 176.372 175.800 0.047 0.000 1.151 748 F CA -0.827 57.202 58.000 0.049 0.000 1.412 748 F CB -0.750 38.264 39.000 0.024 0.000 1.113 748 F HN -0.976 6.976 8.300 -0.398 0.109 0.579 749 M N -3.399 116.323 119.600 0.205 0.000 2.551 749 M HA 0.069 4.703 4.480 0.137 -0.072 0.252 749 M C -1.356 174.983 176.300 0.065 0.000 1.219 749 M CA -0.038 55.345 55.300 0.137 0.000 0.978 749 M CB -0.619 32.069 32.600 0.145 0.000 1.533 749 M HN -0.647 7.548 8.290 0.172 0.198 0.474 750 E N -1.166 119.072 120.200 0.064 0.000 2.408 750 E HA 0.264 4.620 4.350 0.010 0.000 0.275 750 E C -2.808 173.805 176.600 0.022 0.000 0.935 750 E CA -2.849 53.567 56.400 0.027 0.000 0.775 750 E CB 2.860 32.572 29.700 0.020 0.000 1.277 750 E HN -0.857 7.465 8.360 0.097 0.096 0.455 751 P HA 0.259 4.653 4.420 -0.043 0.000 0.286 751 P C 0.019 177.278 177.300 -0.069 0.000 1.261 751 P CA -0.533 62.540 63.100 -0.045 0.000 0.821 751 P CB 0.998 32.663 31.700 -0.059 0.000 1.013 752 V N -0.158 119.673 119.914 -0.139 0.000 4.690 752 V HA -0.092 3.953 4.120 -0.125 0.000 0.267 752 V C -0.403 175.543 176.094 -0.247 0.000 1.088 752 V CA -0.084 62.073 62.300 -0.238 0.000 0.686 752 V CB 0.550 32.032 31.823 -0.568 0.000 1.152 752 V HN 0.007 8.105 8.190 -0.154 0.000 0.353 753 K N -0.422 119.769 120.400 -0.348 0.000 2.168 753 K HA 0.003 4.240 4.320 -0.139 0.000 0.201 753 K C 0.521 177.005 176.600 -0.193 0.000 1.049 753 K CA 0.537 56.696 56.287 -0.212 0.000 0.974 753 K CB 0.400 32.791 32.500 -0.181 0.000 0.792 753 K HN 0.055 7.971 8.250 -0.555 0.000 0.463 754 R N -3.350 116.976 120.500 -0.289 0.000 3.863 754 R HA -0.273 3.953 4.340 -0.190 0.000 0.313 754 R C -0.857 175.468 176.300 0.041 0.000 1.202 754 R CA 1.588 57.608 56.100 -0.133 0.000 0.852 754 R CB -1.444 28.783 30.300 -0.121 0.000 1.292 754 R HN 0.162 8.131 8.270 -0.502 0.000 0.519 755 T N -5.252 109.306 114.554 0.007 0.000 3.466 755 T HA -0.007 4.384 4.350 0.069 0.000 0.281 755 T C -1.101 173.609 174.700 0.017 0.000 0.857 755 T CA 0.143 62.263 62.100 0.032 0.000 0.961 755 T CB 0.493 69.363 68.868 0.003 0.000 1.211 755 T HN -0.248 7.913 8.240 -0.060 0.043 0.559 756 E N -0.169 120.023 120.200 -0.012 0.000 2.758 756 E HA 0.160 4.515 4.350 0.008 0.000 0.215 756 E C -1.835 174.757 176.600 -0.013 0.000 0.985 756 E CA -0.310 56.087 56.400 -0.006 0.000 1.102 756 E CB 2.362 32.055 29.700 -0.012 0.000 1.042 756 E HN -0.136 8.199 8.360 -0.042 0.000 0.480 757 A N 2.160 124.959 122.820 -0.035 0.000 2.621 757 A HA 0.286 4.599 4.320 -0.012 0.000 0.329 757 A C -1.978 175.661 177.584 0.092 0.000 1.458 757 A CA -2.271 49.751 52.037 -0.025 0.000 1.052 757 A CB -0.640 18.201 19.000 -0.264 0.000 1.142 757 A HN -0.313 7.809 8.150 -0.048 0.000 0.523 758 P HA -0.152 4.303 4.420 0.058 0.000 0.267 758 P C 0.752 178.036 177.300 -0.026 0.000 1.200 758 P CA 0.437 63.552 63.100 0.025 0.000 0.772 758 P CB 0.617 32.309 31.700 -0.013 0.000 0.855 759 G N 2.877 111.661 108.800 -0.027 0.000 2.659 759 G HA2 -0.312 3.577 3.960 -0.118 0.000 0.212 759 G HA3 -0.312 3.450 3.960 -0.330 0.000 0.212 759 G C -0.385 174.451 174.900 -0.106 0.000 1.226 759 G CA 0.030 45.041 45.100 -0.149 0.000 0.739 759 G HN 0.323 8.627 8.290 0.022 0.000 0.528 760 Y N 2.615 122.844 120.300 -0.118 0.000 2.341 760 Y HA -0.377 4.093 4.550 -0.133 0.000 0.357 760 Y C 0.597 176.502 175.900 0.009 0.000 1.261 760 Y CA 2.722 60.746 58.100 -0.127 0.000 1.547 760 Y CB 0.145 38.472 38.460 -0.222 0.000 1.363 760 Y HN -0.846 7.542 8.280 0.289 0.066 0.692 761 Y N -4.918 115.479 120.300 0.162 0.000 4.236 761 Y HA -0.322 4.289 4.550 0.101 0.000 0.220 761 Y C -0.460 175.470 175.900 0.050 0.000 1.115 761 Y CA 1.879 60.035 58.100 0.094 0.000 1.811 761 Y CB -2.101 36.406 38.460 0.079 0.000 1.581 761 Y HN 0.420 8.615 8.280 -0.141 0.000 0.643 762 E N -3.671 116.608 120.200 0.131 0.000 2.597 762 E HA -0.010 4.391 4.350 0.085 0.000 0.256 762 E C -0.048 176.557 176.600 0.008 0.000 1.120 762 E CA 0.441 56.882 56.400 0.069 0.000 1.824 762 E CB 1.568 31.302 29.700 0.057 0.000 3.035 762 E HN -0.216 8.139 8.360 0.066 0.044 1.045 763 V N -1.783 118.096 119.914 -0.057 0.000 2.825 763 V HA -0.019 4.077 4.120 -0.039 0.000 0.246 763 V C 0.541 176.564 176.094 -0.118 0.000 1.068 763 V CA 1.656 63.904 62.300 -0.087 0.000 1.088 763 V CB 1.154 32.894 31.823 -0.139 0.000 0.733 763 V HN 0.243 8.382 8.190 -0.084 0.000 0.468 764 I N -0.899 119.555 120.570 -0.195 0.000 2.417 764 I HA 0.130 4.228 4.170 -0.120 0.000 0.283 764 I C -0.323 175.786 176.117 -0.012 0.000 1.121 764 I CA -2.772 58.426 61.300 -0.169 0.000 1.211 764 I CB -2.918 34.806 38.000 -0.460 0.000 1.492 764 I HN -0.585 7.490 8.210 -0.226 0.000 0.522 765 R N 5.994 126.526 120.500 0.052 0.000 2.112 765 R HA -0.314 4.121 4.340 0.159 0.000 0.242 765 R C -0.998 175.502 176.300 0.334 0.000 1.137 765 R CA 3.327 59.521 56.100 0.157 0.000 0.944 765 R CB 0.176 30.540 30.300 0.106 0.000 0.857 765 R HN -0.525 7.760 8.270 0.025 0.000 0.435 766 F N -4.154 115.772 119.950 -0.038 0.000 2.451 766 F HA 0.344 4.854 4.527 -0.029 0.000 0.367 766 F C -1.729 174.037 175.800 -0.057 0.000 1.100 766 F CA -3.855 54.119 58.000 -0.043 0.000 1.171 766 F CB 0.624 39.594 39.000 -0.050 0.000 1.405 766 F HN -0.080 8.368 8.300 0.246 0.000 0.482 767 P HA -0.243 4.232 4.420 0.092 0.000 0.212 767 P C -0.926 176.334 177.300 -0.066 0.000 1.178 767 P CA 1.050 64.168 63.100 0.030 0.000 0.915 767 P CB 0.450 32.197 31.700 0.078 0.000 0.788 768 M N -5.825 113.679 119.600 -0.161 0.000 7.319 768 M HA -0.364 4.005 4.480 -0.185 0.000 0.158 768 M C -1.845 174.387 176.300 -0.114 0.000 0.480 768 M CA 0.956 56.153 55.300 -0.172 0.000 1.311 768 M CB 0.418 32.900 32.600 -0.197 0.000 0.421 768 M HN -0.195 7.961 8.290 -0.224 0.000 0.190 769 D N -3.887 116.446 120.400 -0.111 0.000 2.751 769 D HA 0.238 4.850 4.640 -0.046 0.000 0.236 769 D C 0.165 176.443 176.300 -0.037 0.000 1.196 769 D CA 0.001 53.975 54.000 -0.043 0.000 0.741 769 D CB 3.165 43.976 40.800 0.018 0.000 1.474 769 D HN -0.184 8.111 8.370 -0.125 0.000 0.452 770 L N 2.154 123.379 121.223 0.004 0.000 2.129 770 L HA -0.402 3.933 4.340 -0.009 0.000 0.212 770 L C 2.429 179.320 176.870 0.036 0.000 1.087 770 L CA 3.432 58.289 54.840 0.028 0.000 0.757 770 L CB -0.498 41.625 42.059 0.107 0.000 0.896 770 L HN 0.784 8.974 8.230 0.050 0.071 0.434 771 K N -0.511 119.912 120.400 0.038 0.000 2.160 771 K HA -0.277 4.056 4.320 0.022 0.000 0.206 771 K C 0.906 177.506 176.600 0.000 0.000 1.047 771 K CA 2.345 58.643 56.287 0.018 0.000 0.930 771 K CB -0.562 31.946 32.500 0.013 0.000 0.720 771 K HN -0.583 7.681 8.250 0.056 0.020 0.450 772 T N -2.005 112.543 114.554 -0.010 0.000 2.964 772 T HA 0.127 4.693 4.350 -0.019 -0.228 0.249 772 T C 0.513 175.213 174.700 -0.001 0.000 1.000 772 T CA 0.322 62.411 62.100 -0.018 0.000 0.992 772 T CB 1.398 70.244 68.868 -0.036 0.000 1.087 772 T HN -0.011 8.086 8.240 -0.013 0.135 0.489 773 M N 2.450 122.046 119.600 -0.007 0.000 2.156 773 M HA -0.178 4.347 4.480 0.076 0.000 0.264 773 M C 1.756 178.092 176.300 0.060 0.000 1.067 773 M CA 2.379 57.687 55.300 0.013 0.000 1.131 773 M CB -0.074 32.462 32.600 -0.107 0.000 1.368 773 M HN 0.697 8.848 8.290 -0.026 0.124 0.416 774 S N -0.709 115.020 115.700 0.048 0.000 2.440 774 S HA -0.319 4.225 4.470 0.123 0.000 0.238 774 S C 1.380 176.025 174.600 0.074 0.000 1.010 774 S CA 3.023 61.274 58.200 0.084 0.000 0.972 774 S CB -0.382 62.861 63.200 0.073 0.000 0.774 774 S HN -0.410 7.802 8.310 0.026 0.114 0.501 775 E N -0.088 120.138 120.200 0.044 0.000 2.274 775 E HA -0.278 4.082 4.350 0.016 0.000 0.194 775 E C 1.709 178.315 176.600 0.010 0.000 0.996 775 E CA 2.173 58.580 56.400 0.012 0.000 0.840 775 E CB -0.452 29.233 29.700 -0.025 0.000 0.772 775 E HN -0.557 7.679 8.360 0.034 0.144 0.491 776 R N -0.471 120.071 120.500 0.071 0.000 2.075 776 R HA -0.169 4.153 4.340 -0.031 0.000 0.226 776 R C 2.731 179.152 176.300 0.203 0.000 1.114 776 R CA 2.782 58.958 56.100 0.127 0.000 0.972 776 R CB -0.008 30.481 30.300 0.316 0.000 0.869 776 R HN 0.024 8.186 8.270 0.102 0.170 0.437 777 L N -0.618 120.732 121.223 0.212 0.000 2.189 777 L HA -0.240 4.189 4.340 0.148 0.000 0.214 777 L C 1.839 178.735 176.870 0.044 0.000 1.097 777 L CA 2.946 57.856 54.840 0.118 0.000 0.764 777 L CB -0.791 41.329 42.059 0.102 0.000 0.900 777 L HN -0.470 7.894 8.230 0.224 0.000 0.436 778 K N -2.777 117.678 120.400 0.092 0.000 2.228 778 K HA -0.113 4.306 4.320 0.166 0.000 0.202 778 K C 0.569 177.281 176.600 0.187 0.000 1.051 778 K CA 2.027 58.394 56.287 0.134 0.000 0.960 778 K CB -0.009 32.539 32.500 0.079 0.000 0.743 778 K HN -0.477 7.795 8.250 0.089 0.031 0.458 779 N N -3.324 115.468 118.700 0.152 0.000 2.235 779 N HA 0.100 4.924 4.740 0.141 0.000 0.209 779 N C -1.457 174.226 175.510 0.288 0.000 1.122 779 N CA -0.692 52.451 53.050 0.155 0.000 0.845 779 N CB 0.347 38.821 38.487 -0.021 0.000 1.004 779 N HN -0.223 8.057 8.380 0.123 0.173 0.499 780 R N -3.004 117.705 120.500 0.348 0.000 3.416 780 R HA -0.401 4.175 4.340 0.394 0.000 0.263 780 R C -1.144 175.340 176.300 0.307 0.000 1.053 780 R CA 1.408 57.725 56.100 0.361 0.000 0.705 780 R CB -2.295 28.191 30.300 0.309 0.000 1.124 780 R HN -0.204 8.083 8.270 0.343 0.189 0.444 781 Y N -1.446 118.886 120.300 0.053 0.000 2.517 781 Y HA -0.075 4.393 4.550 -0.136 0.000 0.281 781 Y C -0.105 175.605 175.900 -0.317 0.000 1.125 781 Y CA 1.432 59.444 58.100 -0.146 0.000 1.283 781 Y CB 1.156 39.510 38.460 -0.177 0.000 1.042 781 Y HN -0.314 8.081 8.280 0.395 0.122 0.547 782 Y N -2.621 117.846 120.300 0.280 0.000 2.477 782 Y HA 0.123 4.782 4.550 0.182 0.000 0.340 782 Y C -1.097 174.965 175.900 0.270 0.000 0.987 782 Y CA -1.476 56.780 58.100 0.261 0.000 1.127 782 Y CB 0.101 38.749 38.460 0.313 0.000 1.139 782 Y HN -0.699 7.765 8.280 0.374 0.040 0.637 783 V N 0.768 120.861 119.914 0.297 0.000 2.966 783 V HA 0.040 4.262 4.120 0.171 0.000 0.378 783 V C -2.584 173.604 176.094 0.156 0.000 1.279 783 V CA -0.246 62.181 62.300 0.211 0.000 1.439 783 V CB -0.081 31.882 31.823 0.233 0.000 1.451 783 V HN 0.026 8.347 8.190 0.219 0.000 0.570 784 S N -0.923 114.888 115.700 0.185 0.000 2.819 784 S HA 0.256 4.778 4.470 0.087 0.000 0.299 784 S C 0.028 174.706 174.600 0.130 0.000 1.192 784 S CA -0.824 57.453 58.200 0.127 0.000 0.847 784 S CB 2.830 66.103 63.200 0.123 0.000 1.224 784 S HN -0.492 7.913 8.310 0.280 0.073 0.537 785 K N 2.613 123.067 120.400 0.091 0.000 1.992 785 K HA -0.187 4.169 4.320 0.059 0.000 0.207 785 K C 1.372 178.034 176.600 0.103 0.000 1.021 785 K CA 2.225 58.557 56.287 0.074 0.000 1.018 785 K CB -0.445 32.081 32.500 0.043 0.000 1.129 785 K HN 0.436 8.730 8.250 0.074 0.000 0.471 786 K N 0.430 120.870 120.400 0.067 0.000 2.293 786 K HA -0.384 3.957 4.320 0.036 0.000 0.204 786 K C 1.897 178.537 176.600 0.067 0.000 1.045 786 K CA 2.938 59.254 56.287 0.048 0.000 0.933 786 K CB -0.533 31.980 32.500 0.022 0.000 0.736 786 K HN 0.373 8.652 8.250 0.048 0.000 0.463 787 L N -2.491 118.816 121.223 0.140 0.000 1.971 787 L HA -0.362 4.136 4.340 0.262 0.000 0.215 787 L C 1.982 178.942 176.870 0.151 0.000 1.072 787 L CA 3.625 58.626 54.840 0.268 0.000 0.758 787 L CB -0.276 41.993 42.059 0.351 0.000 0.889 787 L HN -0.504 7.759 8.230 0.135 0.047 0.433 788 F N -0.752 119.217 119.950 0.033 0.000 2.270 788 F HA -0.026 4.446 4.527 -0.346 -0.153 0.295 788 F C 1.559 177.261 175.800 -0.163 0.000 1.087 788 F CA 2.300 60.227 58.000 -0.122 0.000 1.365 788 F CB 1.072 40.094 39.000 0.036 0.000 1.056 788 F HN -0.704 7.823 8.300 0.378 0.000 0.506 789 M N -1.937 117.746 119.600 0.138 0.000 2.374 789 M HA -0.340 4.224 4.480 0.139 0.000 0.264 789 M C 1.867 178.106 176.300 -0.101 0.000 1.067 789 M CA 0.169 55.509 55.300 0.066 0.000 1.103 789 M CB -2.023 30.643 32.600 0.109 0.000 1.402 789 M HN -0.349 8.091 8.290 0.250 0.000 0.444 790 A N 0.120 122.848 122.820 -0.154 0.000 1.845 790 A HA -0.371 3.883 4.320 -0.111 0.000 0.215 790 A C 1.511 178.948 177.584 -0.245 0.000 1.195 790 A CA 3.728 55.663 52.037 -0.169 0.000 0.616 790 A CB -0.968 17.940 19.000 -0.154 0.000 0.832 790 A HN 0.673 8.613 8.150 -0.120 0.138 0.443 791 D N -1.598 118.552 120.400 -0.417 0.000 2.117 791 D HA -0.332 4.222 4.640 -0.143 0.000 0.197 791 D C 2.159 178.148 176.300 -0.519 0.000 0.987 791 D CA 2.746 56.504 54.000 -0.404 0.000 0.829 791 D CB -0.530 39.864 40.800 -0.676 0.000 0.961 791 D HN -0.719 7.294 8.370 -0.593 0.000 0.460 792 L N 0.073 120.902 121.223 -0.658 0.000 1.988 792 L HA -0.327 3.438 4.340 -0.957 0.000 0.207 792 L C 1.837 178.246 176.870 -0.770 0.000 1.071 792 L CA 3.431 57.808 54.840 -0.773 0.000 0.744 792 L CB -0.138 41.602 42.059 -0.532 0.000 0.893 792 L HN -0.405 7.390 8.230 -0.726 0.000 0.433 793 Q N -2.164 117.489 119.800 -0.246 0.000 2.181 793 Q HA -0.436 4.081 4.340 0.296 0.000 0.205 793 Q C 2.264 178.173 176.000 -0.151 0.000 0.980 793 Q CA 2.983 58.784 55.803 -0.004 0.000 0.862 793 Q CB -0.530 28.250 28.738 0.071 0.000 0.905 793 Q HN 0.354 8.403 8.270 -0.167 0.121 0.429 794 R N -0.756 119.607 120.500 -0.229 0.000 2.070 794 R HA -0.279 4.015 4.340 -0.076 0.000 0.233 794 R C 2.496 178.646 176.300 -0.249 0.000 1.137 794 R CA 2.879 58.884 56.100 -0.158 0.000 0.945 794 R CB -0.676 29.576 30.300 -0.081 0.000 0.845 794 R HN 0.143 8.047 8.270 -0.261 0.210 0.430 795 V N -0.153 119.464 119.914 -0.494 0.000 2.453 795 V HA -0.351 3.725 4.120 -0.261 -0.112 0.252 795 V C 2.851 178.610 176.094 -0.559 0.000 1.068 795 V CA 4.132 66.085 62.300 -0.577 0.000 1.070 795 V CB -0.335 30.895 31.823 -0.987 0.000 0.664 795 V HN 0.121 7.963 8.190 -0.580 0.000 0.461 796 F N -2.222 117.481 119.950 -0.413 0.000 2.179 796 F HA -0.046 4.223 4.527 -0.430 0.000 0.292 796 F C 2.295 178.001 175.800 -0.156 0.000 1.089 796 F CA 1.959 59.738 58.000 -0.367 0.000 1.295 796 F CB -0.838 37.904 39.000 -0.431 0.000 1.041 796 F HN -0.406 7.239 8.300 -0.899 0.116 0.487 797 T N 0.933 115.526 114.554 0.066 0.000 2.896 797 T HA -0.251 4.137 4.350 0.063 0.000 0.263 797 T C 1.734 176.457 174.700 0.038 0.000 1.050 797 T CA 3.249 65.380 62.100 0.053 0.000 1.140 797 T CB 0.195 69.089 68.868 0.044 0.000 0.877 797 T HN 0.521 8.662 8.240 0.029 0.117 0.457 798 N N 1.568 120.274 118.700 0.009 0.000 2.171 798 N HA -0.132 4.601 4.740 -0.012 0.000 0.184 798 N C 1.748 177.276 175.510 0.029 0.000 1.021 798 N CA 2.747 55.794 53.050 -0.005 0.000 0.854 798 N CB -0.822 37.649 38.487 -0.027 0.000 0.994 798 N HN 0.478 8.724 8.380 -0.022 0.120 0.426 799 C N -0.193 119.169 119.300 0.104 0.000 2.413 799 C HA -0.362 4.214 4.460 0.194 0.000 0.277 799 C C 1.428 176.532 174.990 0.190 0.000 1.265 799 C CA 4.897 64.044 59.018 0.215 0.000 1.752 799 C CB -0.470 27.533 27.740 0.438 0.000 1.998 799 C HN -0.599 7.681 8.230 0.084 0.000 0.489 800 K N -2.453 118.039 120.400 0.154 0.000 2.217 800 K HA -0.172 4.275 4.320 0.211 0.000 0.202 800 K C 1.396 178.090 176.600 0.156 0.000 1.051 800 K CA 2.837 59.218 56.287 0.156 0.000 0.952 800 K CB -0.561 31.973 32.500 0.057 0.000 0.736 800 K HN -0.819 7.500 8.250 0.132 0.009 0.453 801 E N -3.519 116.747 120.200 0.110 0.000 2.267 801 E HA -0.225 4.182 4.350 0.093 0.000 0.197 801 E C 0.560 177.243 176.600 0.138 0.000 0.998 801 E CA 2.163 58.619 56.400 0.093 0.000 0.830 801 E CB 0.014 29.736 29.700 0.037 0.000 0.751 801 E HN -0.578 7.694 8.360 0.089 0.142 0.491 802 Y N -2.762 117.522 120.300 -0.027 0.000 2.784 802 Y HA 0.034 4.558 4.550 -0.043 0.000 0.267 802 Y C -0.230 175.654 175.900 -0.027 0.000 1.117 802 Y CA 0.610 58.678 58.100 -0.054 0.000 1.231 802 Y CB 2.161 40.541 38.460 -0.133 0.000 1.441 802 Y HN -0.833 7.501 8.280 0.169 0.048 0.469 803 N N 1.489 120.076 118.700 -0.189 0.000 2.265 803 N HA -0.101 4.313 4.740 -0.544 0.000 0.231 803 N C -1.920 173.522 175.510 -0.112 0.000 1.266 803 N CA 0.467 53.367 53.050 -0.250 0.000 0.862 803 N CB -0.653 37.867 38.487 0.056 0.000 1.100 803 N HN -0.249 8.157 8.380 0.043 0.000 0.439 804 P HA 0.055 4.397 4.420 -0.129 0.000 0.267 804 P C -1.603 175.681 177.300 -0.027 0.000 1.201 804 P CA -0.884 62.178 63.100 -0.064 0.000 0.775 804 P CB -0.425 31.262 31.700 -0.022 0.000 0.854 805 P HA -0.103 3.930 4.420 -0.646 0.000 0.226 805 P C -0.738 175.923 177.300 -1.066 0.000 1.153 805 P CA 1.449 64.189 63.100 -0.600 0.000 0.777 805 P CB 0.645 32.127 31.700 -0.363 0.000 0.794 806 E N -4.920 115.035 120.200 -0.410 0.000 2.479 806 E HA 0.072 4.402 4.350 -0.033 0.000 0.273 806 E C -1.703 174.878 176.600 -0.032 0.000 1.062 806 E CA 0.136 56.419 56.400 -0.195 0.000 0.826 806 E CB -0.597 28.952 29.700 -0.251 0.000 1.126 806 E HN -0.320 7.852 8.360 -0.213 0.061 0.418 807 S N -0.469 115.255 115.700 0.039 0.000 3.249 807 S HA 0.146 4.626 4.470 0.017 0.000 0.237 807 S C 0.315 174.962 174.600 0.079 0.000 1.007 807 S CA 1.602 59.826 58.200 0.041 0.000 0.811 807 S CB 1.484 64.700 63.200 0.026 0.000 0.832 807 S HN 0.002 8.368 8.310 0.093 0.000 0.573 808 E N -2.579 117.704 120.200 0.139 0.000 2.684 808 E HA 0.014 4.391 4.350 0.045 0.000 0.204 808 E C 0.040 176.686 176.600 0.077 0.000 0.900 808 E CA 0.745 57.209 56.400 0.106 0.000 1.481 808 E CB 0.856 30.647 29.700 0.153 0.000 1.468 808 E HN -0.217 8.253 8.360 0.184 0.000 0.778 809 Y N -0.818 119.502 120.300 0.034 0.000 2.231 809 Y HA -0.242 4.276 4.550 -0.054 0.000 0.294 809 Y C 1.447 177.399 175.900 0.087 0.000 1.120 809 Y CA 2.965 61.076 58.100 0.019 0.000 1.141 809 Y CB 0.013 38.492 38.460 0.032 0.000 1.022 809 Y HN -0.151 8.429 8.280 0.501 0.000 0.523 810 Y N 0.040 120.447 120.300 0.178 0.000 2.139 810 Y HA -0.598 4.048 4.550 0.160 0.000 0.282 810 Y C 1.587 177.538 175.900 0.085 0.000 1.179 810 Y CA 4.477 62.653 58.100 0.125 0.000 1.161 810 Y CB -0.453 38.053 38.460 0.077 0.000 0.970 810 Y HN 0.285 8.836 8.280 0.452 0.000 0.511 811 K N -2.919 117.613 120.400 0.221 0.000 2.034 811 K HA -0.409 4.000 4.320 0.149 0.000 0.214 811 K C 2.327 178.946 176.600 0.031 0.000 1.051 811 K CA 4.137 60.490 56.287 0.109 0.000 0.931 811 K CB -0.889 31.643 32.500 0.054 0.000 0.715 811 K HN 0.314 8.703 8.250 0.242 0.007 0.446 812 C N -0.651 118.645 119.300 -0.008 0.000 2.496 812 C HA -0.350 4.092 4.460 -0.030 0.000 0.281 812 C C 1.726 176.805 174.990 0.149 0.000 1.250 812 C CA 4.804 63.825 59.018 0.005 0.000 1.717 812 C CB -0.747 26.889 27.740 -0.174 0.000 2.082 812 C HN -0.500 7.711 8.230 -0.031 0.000 0.472 813 A N -1.838 121.167 122.820 0.309 0.000 1.997 813 A HA -0.442 4.033 4.320 0.258 0.000 0.221 813 A C 1.927 179.384 177.584 -0.212 0.000 1.172 813 A CA 3.006 55.167 52.037 0.206 0.000 0.645 813 A CB -1.279 17.877 19.000 0.259 0.000 0.813 813 A HN -0.315 8.004 8.150 0.282 0.000 0.454 814 N N -1.418 117.167 118.700 -0.192 0.000 2.092 814 N HA -0.256 4.347 4.740 -0.228 0.000 0.189 814 N C 2.119 177.573 175.510 -0.093 0.000 1.040 814 N CA 3.189 56.137 53.050 -0.171 0.000 0.845 814 N CB 0.559 39.018 38.487 -0.047 0.000 1.017 814 N HN -0.006 8.085 8.380 -0.123 0.215 0.426 815 I N 1.003 121.554 120.570 -0.032 0.000 2.076 815 I HA -0.527 3.715 4.170 0.119 0.000 0.237 815 I C 1.639 177.732 176.117 -0.039 0.000 1.059 815 I CA 4.398 65.727 61.300 0.048 0.000 1.317 815 I CB -0.027 38.016 38.000 0.072 0.000 1.037 815 I HN 0.137 8.337 8.210 -0.016 0.000 0.398 816 L N -1.325 119.740 121.223 -0.264 0.000 2.021 816 L HA -0.538 3.321 4.340 -0.801 0.000 0.215 816 L C 1.859 178.294 176.870 -0.725 0.000 1.074 816 L CA 3.578 58.047 54.840 -0.618 0.000 0.760 816 L CB -0.404 41.287 42.059 -0.613 0.000 0.889 816 L HN 0.146 8.272 8.230 -0.173 0.000 0.433 817 E N -2.382 117.255 120.200 -0.939 0.000 2.160 817 E HA -0.364 3.112 4.350 -1.457 0.000 0.195 817 E C 2.180 178.939 176.600 0.264 0.000 0.991 817 E CA 3.036 59.037 56.400 -0.664 0.000 0.810 817 E CB -0.320 29.085 29.700 -0.492 0.000 0.742 817 E HN -0.404 7.446 8.360 -0.850 0.000 0.466 818 K N -1.848 118.629 120.400 0.128 0.000 2.067 818 K HA -0.167 4.233 4.320 0.134 0.000 0.203 818 K C 2.319 179.068 176.600 0.247 0.000 1.048 818 K CA 1.683 58.074 56.287 0.173 0.000 0.954 818 K CB 0.002 32.556 32.500 0.089 0.000 0.737 818 K HN -0.494 7.608 8.250 -0.020 0.136 0.444 819 F N 0.420 120.462 119.950 0.153 0.000 2.098 819 F HA -0.353 4.269 4.527 0.158 0.000 0.294 819 F C 1.995 177.941 175.800 0.242 0.000 1.107 819 F CA 3.977 62.092 58.000 0.191 0.000 1.234 819 F CB 0.550 39.706 39.000 0.261 0.000 1.002 819 F HN 0.205 8.639 8.300 0.402 0.108 0.472 820 F N -1.479 118.573 119.950 0.170 0.000 2.333 820 F HA -0.382 4.238 4.527 0.155 0.000 0.300 820 F C 0.579 176.427 175.800 0.079 0.000 1.083 820 F CA 0.165 58.227 58.000 0.103 0.000 1.395 820 F CB -1.402 37.609 39.000 0.018 0.000 1.056 820 F HN -0.029 8.611 8.300 0.567 0.000 0.529 821 F N 1.355 121.073 119.950 -0.387 0.000 2.046 821 F HA -0.567 3.363 4.527 -0.994 0.000 0.297 821 F C 1.291 176.894 175.800 -0.329 0.000 1.123 821 F CA 4.515 62.180 58.000 -0.558 0.000 1.199 821 F CB -0.003 38.880 39.000 -0.195 0.000 0.972 821 F HN -0.687 7.759 8.300 0.480 0.143 0.474 822 S N -1.890 113.868 115.700 0.097 0.000 2.407 822 S HA -0.438 4.063 4.470 0.052 0.000 0.235 822 S C 1.963 176.539 174.600 -0.040 0.000 1.036 822 S CA 3.736 61.942 58.200 0.011 0.000 1.013 822 S CB -0.563 62.592 63.200 -0.075 0.000 0.820 822 S HN -0.078 8.300 8.310 0.113 0.000 0.476 823 K N 0.951 121.312 120.400 -0.065 0.000 2.044 823 K HA -0.088 4.210 4.320 -0.036 0.000 0.204 823 K C 2.315 178.831 176.600 -0.140 0.000 1.045 823 K CA 1.804 58.052 56.287 -0.064 0.000 0.951 823 K CB -0.239 32.261 32.500 -0.001 0.000 0.738 823 K HN -0.916 7.174 8.250 -0.057 0.126 0.443 824 I N -2.344 118.059 120.570 -0.278 0.000 2.394 824 I HA -0.389 3.653 4.170 -0.212 0.000 0.251 824 I C 1.516 177.471 176.117 -0.269 0.000 1.136 824 I CA 4.073 65.182 61.300 -0.319 0.000 1.425 824 I CB -0.551 37.100 38.000 -0.581 0.000 1.079 824 I HN 0.223 8.204 8.210 -0.381 0.000 0.425 825 K N 0.504 120.751 120.400 -0.254 0.000 2.025 825 K HA -0.326 3.910 4.320 -0.140 0.000 0.207 825 K C 2.463 179.024 176.600 -0.065 0.000 1.049 825 K CA 3.630 59.848 56.287 -0.115 0.000 0.933 825 K CB -0.147 32.387 32.500 0.057 0.000 0.714 825 K HN 0.608 8.562 8.250 -0.279 0.128 0.438 826 E N -2.437 117.728 120.200 -0.057 0.000 2.158 826 E HA -0.184 4.147 4.350 -0.032 0.000 0.191 826 E C 1.153 177.723 176.600 -0.049 0.000 0.982 826 E CA 1.655 58.029 56.400 -0.042 0.000 0.823 826 E CB 0.045 29.725 29.700 -0.033 0.000 0.766 826 E HN -0.653 7.669 8.360 -0.064 0.000 0.468 827 A N -3.314 119.465 122.820 -0.069 0.000 2.015 827 A HA -0.142 4.148 4.320 -0.050 0.000 0.219 827 A C -0.155 177.393 177.584 -0.060 0.000 1.163 827 A CA 1.388 53.386 52.037 -0.066 0.000 0.646 827 A CB 0.753 19.698 19.000 -0.091 0.000 0.806 827 A HN 0.219 8.105 8.150 -0.088 0.211 0.448 828 G N -4.538 104.221 108.800 -0.068 0.000 2.155 828 G HA2 -0.221 3.712 3.960 -0.045 0.000 0.135 828 G HA3 -0.221 3.717 3.960 -0.037 0.000 0.135 828 G C -0.091 174.774 174.900 -0.058 0.000 1.023 828 G CA -0.155 44.915 45.100 -0.051 0.000 0.688 828 G HN -0.566 7.651 8.290 -0.085 0.022 0.499 829 L N -0.858 120.308 121.223 -0.095 0.000 2.200 829 L HA 0.121 4.432 4.340 -0.049 0.000 0.200 829 L C 0.905 177.706 176.870 -0.115 0.000 1.072 829 L CA 2.191 56.974 54.840 -0.094 0.000 0.787 829 L CB 0.575 42.554 42.059 -0.134 0.000 0.957 829 L HN 0.612 8.654 8.230 -0.123 0.113 0.459 830 I N -4.442 116.019 120.570 -0.181 0.000 3.854 830 I HA -0.056 4.029 4.170 -0.141 0.000 0.312 830 I C 0.074 176.154 176.117 -0.061 0.000 1.273 830 I CA -1.634 59.562 61.300 -0.173 0.000 1.298 830 I CB -0.175 37.586 38.000 -0.398 0.000 1.071 830 I HN -0.633 7.348 8.210 -0.214 0.101 0.428 831 D N -3.600 116.771 120.400 -0.049 0.000 2.782 831 D HA -0.402 4.225 4.640 -0.021 0.000 0.230 831 D C -1.637 174.671 176.300 0.014 0.000 1.165 831 D CA 1.522 55.514 54.000 -0.014 0.000 0.664 831 D CB -1.213 39.586 40.800 -0.002 0.000 1.056 831 D HN 0.016 8.340 8.370 -0.076 0.000 0.423 832 K N 0.000 120.428 120.400 0.046 0.000 2.780 832 K HA 0.000 4.351 4.320 0.052 0.000 0.191 832 K CA 0.000 56.337 56.287 0.084 0.000 0.838 832 K CB 0.000 32.579 32.500 0.131 0.000 1.064 832 K HN 0.000 8.234 8.250 0.042 0.041 0.543