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 2ayy_1_A DATA FIRST_RESID 696 DATA SEQUENCE MGGSGVEGLS GKRCWLAVRN ASLCQFLETS LQRSGIVVTT YEGQEPTPED DATA SEQUENCE VLITDEVVSK KWQGRAVVTF CRRHIGIPLE KAPGEWVHSV AAPHELPALL DATA SEQUENCE ARIYLIEMES DDPANALPST D 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 696 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 696 M C 0.000 176.299 176.300 -0.001 0.000 1.140 696 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 696 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 697 G N 1.050 109.849 108.800 -0.001 0.000 2.345 697 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.285 697 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.285 697 G C -1.886 173.013 174.900 -0.001 0.000 1.297 697 G CA -0.257 44.842 45.100 -0.001 0.000 0.875 697 G HN 0.172 8.461 8.290 -0.001 0.000 0.506 698 G N -0.245 108.554 108.800 -0.001 0.000 2.626 698 G HA2 0.353 4.313 3.960 -0.001 0.000 0.304 698 G HA3 0.353 4.312 3.960 -0.002 0.000 0.304 698 G C -0.646 174.254 174.900 -0.001 0.000 1.385 698 G CA 0.217 45.316 45.100 -0.001 0.000 0.957 698 G HN -0.123 8.166 8.290 -0.001 0.000 0.504 699 S N 2.536 118.235 115.700 -0.001 0.000 2.519 699 S HA 0.337 4.807 4.470 -0.001 0.000 0.309 699 S C -0.351 174.249 174.600 -0.001 0.000 1.100 699 S CA -0.296 57.903 58.200 -0.001 0.000 1.059 699 S CB 0.933 64.133 63.200 -0.001 0.000 1.008 699 S HN 0.166 8.475 8.310 -0.001 0.000 0.478 700 G N 2.497 111.296 108.800 -0.001 0.000 2.742 700 G HA2 0.151 4.110 3.960 -0.001 0.000 0.296 700 G HA3 0.151 4.110 3.960 -0.002 0.000 0.296 700 G C -2.183 172.716 174.900 -0.001 0.000 1.436 700 G CA 0.130 45.230 45.100 -0.001 0.000 0.928 700 G HN 0.069 8.359 8.290 -0.001 0.000 0.520 701 V N 2.590 122.504 119.914 -0.001 0.000 2.455 701 V HA 0.186 4.305 4.120 -0.000 0.000 0.273 701 V C -0.486 175.607 176.094 -0.001 0.000 1.045 701 V CA 0.027 62.327 62.300 -0.001 0.000 0.976 701 V CB 1.082 32.905 31.823 0.001 0.000 0.993 701 V HN 0.048 8.238 8.190 -0.001 0.000 0.475 702 E N 7.118 127.317 120.200 -0.002 0.000 2.227 702 E HA 0.278 4.625 4.350 -0.004 0.000 0.282 702 E C -0.811 175.788 176.600 -0.003 0.000 1.015 702 E CA -0.421 55.977 56.400 -0.003 0.000 0.823 702 E CB 0.658 30.355 29.700 -0.004 0.000 1.081 702 E HN 0.287 8.646 8.360 -0.002 0.000 0.396 703 G N 2.053 110.851 108.800 -0.004 0.000 2.608 703 G HA2 0.080 4.037 3.960 -0.004 0.000 0.285 703 G HA3 0.080 4.039 3.960 -0.002 0.000 0.285 703 G C -1.494 173.402 174.900 -0.006 0.000 1.407 703 G CA 0.506 45.604 45.100 -0.004 0.000 1.276 703 G HN 0.184 8.472 8.290 -0.005 0.000 0.587 704 L N 1.679 122.897 121.223 -0.008 0.000 2.307 704 L HA 0.245 4.578 4.340 -0.011 0.000 0.282 704 L C 0.378 177.241 176.870 -0.012 0.000 1.051 704 L CA -0.201 54.633 54.840 -0.011 0.000 0.804 704 L CB 1.289 43.340 42.059 -0.014 0.000 1.197 704 L HN 0.051 8.277 8.230 -0.008 0.000 0.431 705 S N 4.118 119.810 115.700 -0.014 0.000 2.693 705 S HA 0.286 4.751 4.470 -0.010 0.000 0.276 705 S C -0.534 174.053 174.600 -0.021 0.000 1.192 705 S CA -0.299 57.893 58.200 -0.015 0.000 0.994 705 S CB 1.374 64.565 63.200 -0.016 0.000 1.012 705 S HN 0.157 8.458 8.310 -0.015 0.000 0.550 706 G N -0.146 108.640 108.800 -0.022 0.000 2.655 706 G HA2 0.105 4.045 3.960 -0.034 0.000 0.296 706 G HA3 0.105 4.049 3.960 -0.027 0.000 0.296 706 G C -1.338 173.549 174.900 -0.023 0.000 1.485 706 G CA -0.078 45.006 45.100 -0.027 0.000 0.869 706 G HN -0.030 8.251 8.290 -0.016 0.000 0.540 707 K N 2.062 122.446 120.400 -0.028 0.000 2.401 707 K HA -0.134 4.168 4.320 -0.030 0.000 0.278 707 K C -1.089 175.548 176.600 0.061 0.000 1.018 707 K CA 0.908 57.194 56.287 -0.003 0.000 0.981 707 K CB 0.740 33.223 32.500 -0.028 0.000 0.933 707 K HN 0.102 8.330 8.250 -0.036 0.000 0.477 708 R N 1.762 122.333 120.500 0.119 0.000 2.604 708 R HA 0.713 5.203 4.340 -0.039 -0.174 0.287 708 R C -1.384 174.978 176.300 0.103 0.000 0.970 708 R CA -1.193 54.940 56.100 0.054 0.000 0.946 708 R CB 3.293 33.626 30.300 0.056 0.000 1.127 708 R HN 0.439 8.802 8.270 0.155 0.000 0.473 709 C N 1.592 120.834 119.300 -0.096 0.000 2.686 709 C HA 0.317 4.780 4.460 0.005 0.000 0.318 709 C C -1.839 173.012 174.990 -0.232 0.000 1.160 709 C CA -1.223 57.730 59.018 -0.109 0.000 1.396 709 C CB 3.406 31.053 27.740 -0.155 0.000 1.924 709 C HN 0.689 8.795 8.230 -0.207 0.000 0.471 710 W N 1.491 122.648 121.300 -0.237 0.000 2.551 710 W HA 0.784 5.635 4.660 -0.055 -0.224 0.330 710 W C -1.146 175.234 176.519 -0.232 0.000 1.063 710 W CA -2.034 55.199 57.345 -0.187 0.000 1.222 710 W CB 1.860 31.188 29.460 -0.220 0.000 1.349 710 W HN 0.613 8.849 8.180 0.094 0.000 0.536 711 L N -4.185 117.107 121.223 0.116 0.000 2.410 711 L HA 0.969 5.467 4.340 -0.019 -0.170 0.270 711 L C -1.554 175.398 176.870 0.136 0.000 0.983 711 L CA -1.762 53.106 54.840 0.046 0.000 0.822 711 L CB 3.528 45.577 42.059 -0.017 0.000 1.285 711 L HN 0.645 8.982 8.230 0.179 0.000 0.409 712 A N 2.327 125.223 122.820 0.126 0.000 3.219 712 A HA 0.407 4.821 4.320 0.156 0.000 0.314 712 A C -1.808 175.832 177.584 0.093 0.000 1.081 712 A CA -0.963 51.166 52.037 0.153 0.000 0.995 712 A CB -0.211 18.932 19.000 0.238 0.000 1.067 712 A HN 0.969 9.053 8.150 0.071 0.108 0.533 713 V N 1.257 121.207 119.914 0.060 0.000 2.383 713 V HA -0.032 4.119 4.120 0.052 0.000 0.275 713 V C -0.738 175.381 176.094 0.041 0.000 1.036 713 V CA -0.066 62.259 62.300 0.042 0.000 0.889 713 V CB 1.383 33.213 31.823 0.011 0.000 0.985 713 V HN -0.205 7.961 8.190 0.056 0.058 0.459 714 R N 3.759 124.285 120.500 0.043 0.000 2.276 714 R HA -0.099 4.262 4.340 0.035 0.000 0.196 714 R C 0.015 176.332 176.300 0.028 0.000 0.961 714 R CA -0.358 55.764 56.100 0.037 0.000 1.024 714 R CB 0.226 30.550 30.300 0.039 0.000 0.940 714 R HN 0.471 9.126 8.270 0.050 -0.355 0.480 715 N N 1.805 120.520 118.700 0.026 0.000 2.421 715 N HA -0.048 4.702 4.740 0.016 0.000 0.260 715 N C -0.374 175.144 175.510 0.014 0.000 1.173 715 N CA -0.007 53.054 53.050 0.017 0.000 0.960 715 N CB 0.194 38.690 38.487 0.015 0.000 1.273 715 N HN -0.771 7.724 8.380 0.030 -0.097 0.497 716 A N 6.197 129.025 122.820 0.013 0.000 1.877 716 A HA -0.205 4.124 4.320 0.015 0.000 0.216 716 A C 1.161 178.755 177.584 0.016 0.000 1.186 716 A CA 3.335 55.380 52.037 0.014 0.000 0.620 716 A CB 0.001 19.008 19.000 0.012 0.000 0.822 716 A HN 0.052 8.210 8.150 0.012 0.000 0.443 717 S N -1.778 113.929 115.700 0.012 0.000 2.368 717 S HA -0.326 4.157 4.470 0.023 0.000 0.224 717 S C 1.634 176.253 174.600 0.032 0.000 1.029 717 S CA 3.242 61.450 58.200 0.014 0.000 0.988 717 S CB -0.790 62.404 63.200 -0.009 0.000 0.838 717 S HN 0.186 8.500 8.310 0.006 0.000 0.462 718 L N 1.739 122.971 121.223 0.016 0.000 2.017 718 L HA -0.211 4.148 4.340 0.031 0.000 0.208 718 L C 1.566 178.473 176.870 0.061 0.000 1.073 718 L CA 2.448 57.305 54.840 0.029 0.000 0.745 718 L CB -0.073 41.981 42.059 -0.008 0.000 0.894 718 L HN -0.437 7.795 8.230 0.003 0.000 0.432 719 C N -2.574 116.740 119.300 0.023 0.000 2.425 719 C HA -0.508 3.938 4.460 -0.022 0.000 0.277 719 C C 1.873 176.868 174.990 0.008 0.000 1.280 719 C CA 3.788 62.807 59.018 0.002 0.000 1.744 719 C CB 0.070 27.808 27.740 -0.002 0.000 1.989 719 C HN 0.564 8.693 8.230 0.017 0.111 0.491 720 Q N 0.435 120.256 119.800 0.034 0.000 2.119 720 Q HA -0.289 4.051 4.340 0.000 0.000 0.201 720 Q C 1.777 177.809 176.000 0.054 0.000 0.972 720 Q CA 3.267 59.089 55.803 0.032 0.000 0.847 720 Q CB -0.674 28.088 28.738 0.041 0.000 0.903 720 Q HN -0.195 8.088 8.270 0.039 0.010 0.433 721 F N 1.842 121.760 119.950 -0.053 0.000 2.084 721 F HA -0.330 4.172 4.527 -0.043 0.000 0.296 721 F C 1.483 177.243 175.800 -0.067 0.000 1.111 721 F CA 3.792 61.760 58.000 -0.054 0.000 1.224 721 F CB -0.034 38.933 39.000 -0.054 0.000 0.991 721 F HN -0.552 7.771 8.300 0.217 0.107 0.471 722 L N -3.420 117.750 121.223 -0.088 0.000 2.056 722 L HA -0.359 3.767 4.340 -0.356 0.000 0.207 722 L C 1.608 178.349 176.870 -0.214 0.000 1.078 722 L CA 3.965 58.678 54.840 -0.212 0.000 0.749 722 L CB -1.149 40.829 42.059 -0.134 0.000 0.901 722 L HN -0.027 8.259 8.230 0.093 0.000 0.433 723 E N -0.938 119.175 120.200 -0.145 0.000 2.106 723 E HA -0.324 3.944 4.350 -0.136 0.000 0.192 723 E C 2.453 178.970 176.600 -0.140 0.000 0.984 723 E CA 2.903 59.226 56.400 -0.129 0.000 0.806 723 E CB -0.747 28.898 29.700 -0.090 0.000 0.750 723 E HN 0.205 8.505 8.360 -0.101 0.000 0.458 724 T N 1.958 116.419 114.554 -0.154 0.000 2.857 724 T HA -0.272 4.011 4.350 -0.112 0.000 0.266 724 T C 1.847 176.432 174.700 -0.192 0.000 1.048 724 T CA 4.384 66.395 62.100 -0.148 0.000 1.139 724 T CB -0.355 68.439 68.868 -0.124 0.000 0.874 724 T HN -0.458 7.691 8.240 -0.151 0.000 0.455 725 S N 1.825 117.346 115.700 -0.298 0.000 2.399 725 S HA -0.227 4.085 4.470 -0.264 0.000 0.231 725 S C 1.249 175.732 174.600 -0.195 0.000 1.022 725 S CA 3.267 61.286 58.200 -0.302 0.000 0.983 725 S CB -0.180 62.739 63.200 -0.468 0.000 0.803 725 S HN -0.481 7.604 8.310 -0.375 0.000 0.480 726 L N 1.028 122.145 121.223 -0.177 0.000 2.162 726 L HA -0.135 4.137 4.340 -0.113 0.000 0.205 726 L C 1.222 178.035 176.870 -0.096 0.000 1.086 726 L CA 3.166 57.930 54.840 -0.126 0.000 0.778 726 L CB -0.034 41.946 42.059 -0.131 0.000 0.928 726 L HN -0.425 7.578 8.230 -0.200 0.107 0.446 727 Q N -0.428 119.312 119.800 -0.102 0.000 2.364 727 Q HA -0.220 4.280 4.340 -0.071 -0.202 0.207 727 Q C 2.786 178.744 176.000 -0.070 0.000 0.970 727 Q CA 2.692 58.447 55.803 -0.080 0.000 0.888 727 Q CB -0.433 28.256 28.738 -0.081 0.000 0.951 727 Q HN 0.045 8.160 8.270 -0.121 0.082 0.469 728 R N -0.909 119.543 120.500 -0.079 0.000 2.293 728 R HA -0.159 4.146 4.340 -0.059 0.000 0.219 728 R C 1.241 177.509 176.300 -0.054 0.000 1.091 728 R CA 2.110 58.170 56.100 -0.067 0.000 1.004 728 R CB -0.465 29.789 30.300 -0.076 0.000 0.865 728 R HN -0.499 7.671 8.270 -0.098 0.041 0.469 729 S N -4.023 111.645 115.700 -0.052 0.000 2.524 729 S HA 0.084 4.531 4.470 -0.038 0.000 0.216 729 S C 0.427 175.005 174.600 -0.035 0.000 0.987 729 S CA 0.032 58.208 58.200 -0.040 0.000 0.909 729 S CB 0.948 64.128 63.200 -0.033 0.000 0.781 729 S HN -0.379 7.713 8.310 -0.060 0.183 0.521 730 G N 0.581 109.358 108.800 -0.039 0.000 2.176 730 G HA2 -0.253 3.684 3.960 -0.039 0.000 0.232 730 G HA3 -0.253 3.687 3.960 -0.033 0.000 0.232 730 G C -0.426 174.453 174.900 -0.035 0.000 0.986 730 G CA -0.066 45.012 45.100 -0.037 0.000 0.643 730 G HN -0.127 7.939 8.290 -0.046 0.196 0.522 731 I N 0.508 121.059 120.570 -0.032 0.000 2.529 731 I HA -0.118 4.172 4.170 -0.013 -0.128 0.284 731 I C -0.744 175.343 176.117 -0.051 0.000 1.082 731 I CA 0.647 61.934 61.300 -0.022 0.000 1.406 731 I CB 0.894 38.900 38.000 0.009 0.000 1.405 731 I HN -0.796 7.335 8.210 -0.035 0.058 0.548 732 V N 6.512 126.388 119.914 -0.063 0.000 2.370 732 V HA 0.346 4.409 4.120 -0.095 0.000 0.283 732 V C -2.023 173.976 176.094 -0.158 0.000 1.023 732 V CA -2.058 60.180 62.300 -0.103 0.000 0.857 732 V CB 2.024 33.784 31.823 -0.105 0.000 0.985 732 V HN 0.532 8.695 8.190 -0.045 0.000 0.443 733 V N 4.896 124.713 119.914 -0.161 0.000 2.713 733 V HA 1.058 5.308 4.120 -0.242 -0.275 0.307 733 V C -0.214 175.739 176.094 -0.236 0.000 1.052 733 V CA -2.751 59.430 62.300 -0.198 0.000 0.967 733 V CB 1.501 33.241 31.823 -0.138 0.000 1.019 733 V HN 0.213 8.325 8.190 -0.130 0.000 0.459 734 T N 4.699 119.077 114.554 -0.294 0.000 2.993 734 T HA 0.297 4.552 4.350 -0.157 0.000 0.312 734 T C -1.648 173.036 174.700 -0.027 0.000 1.115 734 T CA -0.332 61.618 62.100 -0.249 0.000 1.027 734 T CB 3.424 71.974 68.868 -0.530 0.000 1.116 734 T HN 0.469 8.524 8.240 -0.308 0.000 0.464 735 T N 6.588 121.180 114.554 0.064 0.000 2.867 735 T HA -0.039 4.618 4.350 0.159 -0.212 0.297 735 T C -0.554 174.368 174.700 0.370 0.000 0.989 735 T CA 1.047 63.249 62.100 0.170 0.000 1.159 735 T CB 0.327 69.257 68.868 0.103 0.000 0.928 735 T HN 0.336 8.585 8.240 0.016 0.000 0.538 736 Y N 9.783 130.255 120.300 0.286 0.000 2.477 736 Y HA -0.099 4.773 4.550 0.536 0.000 0.349 736 Y C -1.901 174.124 175.900 0.208 0.000 0.977 736 Y CA -0.747 57.568 58.100 0.359 0.000 1.214 736 Y CB 0.392 39.047 38.460 0.325 0.000 1.124 736 Y HN 0.166 8.580 8.280 0.409 0.111 0.521 737 E N 7.386 127.484 120.200 -0.170 0.000 4.027 737 E HA 0.152 4.354 4.350 -0.247 0.000 0.301 737 E C 1.327 177.690 176.600 -0.396 0.000 0.824 737 E CA -0.817 55.436 56.400 -0.245 0.000 1.453 737 E CB 2.058 31.723 29.700 -0.058 0.000 2.320 737 E HN -0.119 8.541 8.360 0.028 -0.283 0.484 738 G N 1.432 110.123 108.800 -0.182 0.000 3.458 738 G HA2 -0.005 3.837 3.960 -0.197 0.000 0.256 738 G HA3 -0.005 3.904 3.960 -0.085 0.000 0.256 738 G C -1.263 173.579 174.900 -0.096 0.000 0.938 738 G CA 0.241 45.252 45.100 -0.148 0.000 1.890 738 G HN 0.252 8.483 8.290 -0.098 0.000 0.639 739 Q N 0.192 119.905 119.800 -0.145 0.000 2.445 739 Q HA 0.158 4.513 4.340 0.025 0.000 0.281 739 Q C -1.443 174.552 176.000 -0.009 0.000 1.101 739 Q CA -1.190 54.613 55.803 -0.001 0.000 0.833 739 Q CB 2.662 31.499 28.738 0.164 0.000 1.416 739 Q HN -0.667 7.307 8.270 -0.377 0.069 0.451 740 E N 0.724 120.876 120.200 -0.080 0.000 2.200 740 E HA 0.124 4.388 4.350 -0.143 0.000 0.283 740 E C -1.642 174.684 176.600 -0.458 0.000 1.015 740 E CA -2.902 53.389 56.400 -0.181 0.000 0.819 740 E CB 0.579 30.199 29.700 -0.134 0.000 1.081 740 E HN 0.252 8.584 8.360 -0.047 0.000 0.397 741 P HA 0.021 2.852 4.420 -2.649 0.000 0.271 741 P C -1.397 175.234 177.300 -1.116 0.000 1.220 741 P CA -0.267 61.824 63.100 -1.682 0.000 0.768 741 P CB 0.658 31.289 31.700 -1.782 0.000 0.848 742 T N 1.878 115.869 114.554 -0.938 0.000 2.795 742 T HA 0.276 4.473 4.350 -0.255 0.000 0.282 742 T C -0.223 174.415 174.700 -0.103 0.000 0.980 742 T CA -3.425 58.517 62.100 -0.264 0.000 1.012 742 T CB -0.073 68.847 68.868 0.085 0.000 0.936 742 T HN -0.338 7.163 8.240 -1.232 0.000 0.457 743 P HA -0.198 4.122 4.420 -0.019 0.089 0.221 743 P C -0.391 176.980 177.300 0.119 0.000 1.145 743 P CA 2.255 65.360 63.100 0.007 0.000 0.795 743 P CB 0.278 31.971 31.700 -0.012 0.000 0.775 744 E N -6.252 114.041 120.200 0.154 0.000 2.465 744 E HA 0.113 4.566 4.350 0.172 0.000 0.195 744 E C -0.810 175.975 176.600 0.308 0.000 1.028 744 E CA -1.363 55.151 56.400 0.189 0.000 0.899 744 E CB -0.582 29.195 29.700 0.128 0.000 1.032 744 E HN 0.197 8.598 8.360 0.132 0.039 0.468 745 D N -2.061 118.588 120.400 0.414 0.000 2.374 745 D HA 0.513 5.447 4.640 0.489 0.000 0.239 745 D C -1.065 175.473 176.300 0.396 0.000 0.991 745 D CA -1.659 52.656 54.000 0.525 0.000 0.960 745 D CB 3.823 45.089 40.800 0.776 0.000 1.284 745 D HN -0.415 8.002 8.370 0.393 0.188 0.512 746 V N -5.968 113.953 119.914 0.012 0.000 2.715 746 V HA 0.862 4.941 4.120 -0.340 -0.164 0.310 746 V C -1.986 173.581 176.094 -0.878 0.000 1.054 746 V CA -2.746 59.307 62.300 -0.411 0.000 0.928 746 V CB 2.877 34.422 31.823 -0.464 0.000 1.007 746 V HN 0.287 8.527 8.190 0.084 0.000 0.437 747 L N 4.233 124.740 121.223 -1.193 0.000 2.295 747 L HA 0.560 4.460 4.340 -1.019 -0.171 0.281 747 L C -1.315 175.269 176.870 -0.476 0.000 1.018 747 L CA -1.886 52.298 54.840 -1.094 0.000 0.841 747 L CB 1.675 42.899 42.059 -1.391 0.000 1.218 747 L HN 0.215 7.839 8.230 -1.009 0.000 0.424 748 I N 7.143 127.528 120.570 -0.309 0.000 2.308 748 I HA 0.369 4.629 4.170 -0.131 -0.169 0.293 748 I C -0.436 175.645 176.117 -0.060 0.000 1.078 748 I CA -2.790 58.414 61.300 -0.160 0.000 1.292 748 I CB -1.705 36.195 38.000 -0.167 0.000 1.423 748 I HN 0.943 8.966 8.210 -0.313 0.000 0.493 749 T N 6.961 121.522 114.554 0.011 0.000 2.918 749 T HA 0.303 4.827 4.350 0.065 -0.135 0.286 749 T C -1.933 172.836 174.700 0.115 0.000 1.026 749 T CA -1.602 60.539 62.100 0.069 0.000 1.031 749 T CB 2.305 71.224 68.868 0.085 0.000 1.046 749 T HN 0.765 8.908 8.240 0.035 0.118 0.479 750 D N 1.892 122.355 120.400 0.106 0.000 2.498 750 D HA 0.176 5.053 4.640 0.175 -0.133 0.247 750 D C -0.366 176.003 176.300 0.114 0.000 1.070 750 D CA -1.017 53.056 54.000 0.122 0.000 0.842 750 D CB 2.737 43.585 40.800 0.080 0.000 1.361 750 D HN -0.439 7.987 8.370 0.093 0.000 0.484 751 E N 3.465 123.741 120.200 0.128 0.000 3.229 751 E HA -0.408 4.008 4.350 0.110 0.000 0.354 751 E C -1.759 174.901 176.600 0.101 0.000 1.487 751 E CA 2.020 58.482 56.400 0.104 0.000 1.617 751 E CB -0.001 29.746 29.700 0.079 0.000 1.768 751 E HN 0.675 9.030 8.360 0.160 0.101 0.497 752 V N 0.705 120.669 119.914 0.083 0.000 2.350 752 V HA 0.085 4.261 4.120 0.093 0.000 0.285 752 V C -0.982 175.158 176.094 0.076 0.000 1.014 752 V CA -0.354 61.995 62.300 0.081 0.000 0.831 752 V CB 0.276 32.139 31.823 0.067 0.000 1.000 752 V HN 0.125 8.359 8.190 0.073 0.000 0.433 753 V N 6.308 126.275 119.914 0.088 0.000 2.495 753 V HA 0.283 4.447 4.120 0.074 0.000 0.298 753 V C 0.051 176.197 176.094 0.088 0.000 1.031 753 V CA -2.365 59.989 62.300 0.089 0.000 0.871 753 V CB 1.178 33.069 31.823 0.113 0.000 0.988 753 V HN 0.091 8.338 8.190 0.096 0.000 0.432 754 S N 3.867 119.610 115.700 0.071 0.000 2.406 754 S HA -0.173 4.335 4.470 0.063 0.000 0.228 754 S C 0.057 174.703 174.600 0.077 0.000 1.020 754 S CA 1.257 59.495 58.200 0.063 0.000 0.965 754 S CB 0.179 63.406 63.200 0.044 0.000 0.798 754 S HN 0.160 8.507 8.310 0.062 0.000 0.488 755 K N 2.103 122.559 120.400 0.093 0.000 2.218 755 K HA -0.008 4.370 4.320 0.097 0.000 0.276 755 K C -1.010 175.713 176.600 0.205 0.000 1.022 755 K CA -0.308 56.054 56.287 0.125 0.000 0.946 755 K CB 0.460 33.016 32.500 0.093 0.000 1.000 755 K HN -0.512 7.770 8.250 0.087 0.020 0.468 756 K N 1.653 122.182 120.400 0.216 0.000 2.400 756 K HA 0.259 4.721 4.320 0.236 0.000 0.249 756 K C -1.924 174.877 176.600 0.335 0.000 1.069 756 K CA -1.135 55.293 56.287 0.235 0.000 0.965 756 K CB 2.360 34.947 32.500 0.145 0.000 1.365 756 K HN 0.060 8.415 8.250 0.174 0.000 0.539 757 W N -0.764 120.538 121.300 0.004 0.000 3.129 757 W HA 0.341 4.928 4.660 -0.123 0.000 0.333 757 W C -1.655 174.816 176.519 -0.081 0.000 1.141 757 W CA -0.022 57.256 57.345 -0.112 0.000 1.224 757 W CB 2.715 32.030 29.460 -0.242 0.000 1.393 757 W HN 0.217 8.551 8.180 0.257 0.000 0.499 758 Q N 5.646 125.083 119.800 -0.606 0.000 2.454 758 Q HA 0.214 4.463 4.340 -0.151 0.000 0.255 758 Q C -1.725 173.902 176.000 -0.622 0.000 1.034 758 Q CA -0.699 54.858 55.803 -0.411 0.000 0.736 758 Q CB 0.995 29.568 28.738 -0.275 0.000 1.210 758 Q HN 0.057 7.747 8.270 -0.966 0.000 0.500 759 G N 0.784 109.436 108.800 -0.247 0.000 2.696 759 G HA2 0.241 4.172 3.960 -0.113 0.000 0.151 759 G HA3 0.241 4.438 3.960 0.135 -0.156 0.151 759 G C -1.526 173.516 174.900 0.235 0.000 1.197 759 G CA 0.164 45.263 45.100 -0.002 0.000 1.053 759 G HN -0.326 7.981 8.290 0.028 0.000 0.546 760 R N 1.469 122.186 120.500 0.361 0.000 2.064 760 R HA -0.161 4.327 4.340 0.190 -0.033 0.228 760 R C -0.629 175.800 176.300 0.214 0.000 1.144 760 R CA 1.564 57.814 56.100 0.249 0.000 0.932 760 R CB 1.473 31.931 30.300 0.264 0.000 0.833 760 R HN 0.059 8.639 8.270 0.516 0.000 0.429 761 A N -7.363 115.570 122.820 0.188 0.000 2.601 761 A HA 0.438 4.976 4.320 0.189 -0.105 0.291 761 A C -2.703 174.872 177.584 -0.016 0.000 1.075 761 A CA -0.880 51.230 52.037 0.121 0.000 0.671 761 A CB 2.883 21.927 19.000 0.074 0.000 1.277 761 A HN -0.887 7.381 8.150 0.198 0.000 0.417 762 V N -4.248 115.692 119.914 0.043 0.000 2.604 762 V HA 0.704 4.828 4.120 -0.238 -0.147 0.305 762 V C -1.508 174.611 176.094 0.042 0.000 1.043 762 V CA -1.943 60.330 62.300 -0.045 0.000 0.888 762 V CB 2.621 34.466 31.823 0.038 0.000 0.995 762 V HN 0.245 8.531 8.190 0.159 0.000 0.429 763 V N 6.431 126.335 119.914 -0.017 0.000 2.305 763 V HA 0.472 4.871 4.120 0.216 -0.150 0.275 763 V C -0.535 175.679 176.094 0.199 0.000 1.020 763 V CA -0.915 61.450 62.300 0.109 0.000 0.811 763 V CB 0.814 32.644 31.823 0.011 0.000 1.031 763 V HN 0.953 8.966 8.190 -0.115 0.108 0.439 764 T N 9.567 124.249 114.554 0.212 0.000 2.758 764 T HA 0.586 5.230 4.350 0.227 -0.158 0.285 764 T C -1.223 173.622 174.700 0.242 0.000 0.981 764 T CA -0.504 61.724 62.100 0.213 0.000 0.965 764 T CB 1.167 70.110 68.868 0.125 0.000 0.927 764 T HN 0.732 9.084 8.240 0.187 0.000 0.448 765 F N 7.877 127.875 119.950 0.081 0.000 2.293 765 F HA 0.834 5.726 4.527 0.149 -0.276 0.370 765 F C -0.429 175.424 175.800 0.088 0.000 1.090 765 F CA -1.615 56.447 58.000 0.104 0.000 1.133 765 F CB 0.913 39.962 39.000 0.082 0.000 1.360 765 F HN 0.649 9.221 8.300 0.454 0.000 0.489 766 C N 2.990 122.386 119.300 0.160 0.000 2.486 766 C HA 0.360 4.905 4.460 0.142 0.000 0.348 766 C C 0.475 175.527 174.990 0.103 0.000 1.203 766 C CA -2.170 56.927 59.018 0.133 0.000 1.911 766 C CB 3.550 31.367 27.740 0.128 0.000 2.340 766 C HN 0.468 8.746 8.230 0.080 0.000 0.511 767 R N 1.620 122.169 120.500 0.082 0.000 2.090 767 R HA -0.294 4.084 4.340 0.063 0.000 0.228 767 R C 1.084 177.406 176.300 0.035 0.000 1.110 767 R CA 3.235 59.368 56.100 0.055 0.000 0.973 767 R CB 0.332 30.655 30.300 0.039 0.000 0.869 767 R HN 0.313 9.124 8.270 0.080 -0.494 0.440 768 R N -3.702 116.819 120.500 0.034 0.000 2.688 768 R HA 0.112 4.462 4.340 0.016 0.000 0.236 768 R C -1.327 174.973 176.300 -0.002 0.000 0.981 768 R CA -0.923 55.177 56.100 0.001 0.000 1.139 768 R CB 1.751 32.021 30.300 -0.051 0.000 1.677 768 R HN -0.215 8.083 8.270 0.046 0.000 0.554 769 H N -2.712 116.359 119.070 0.002 0.000 4.532 769 H HA -0.156 4.410 4.556 0.017 0.000 0.283 769 H C -2.313 173.018 175.328 0.005 0.000 0.624 769 H CA 0.631 56.683 56.048 0.006 0.000 0.773 769 H CB -1.349 28.409 29.762 -0.006 0.000 1.072 769 H HN 0.005 8.328 8.280 0.071 0.000 0.316 770 I N 5.103 125.692 120.570 0.032 0.000 4.701 770 I HA 0.012 4.073 4.170 -0.182 0.000 0.247 770 I C -0.201 175.979 176.117 0.105 0.000 0.922 770 I CA -0.897 60.386 61.300 -0.028 0.000 2.200 770 I CB 0.765 38.757 38.000 -0.013 0.000 1.517 770 I HN -0.052 8.243 8.210 0.141 0.000 0.478 771 G N 0.034 108.888 108.800 0.090 0.000 3.379 771 G HA2 0.075 4.089 3.960 0.090 0.000 0.253 771 G HA3 0.075 4.074 3.960 0.065 0.000 0.253 771 G C -0.312 174.652 174.900 0.106 0.000 1.262 771 G CA -0.378 44.776 45.100 0.090 0.000 0.959 771 G HN -0.201 8.129 8.290 0.067 0.000 0.524 772 I N -0.166 120.495 120.570 0.151 0.000 2.359 772 I HA 0.330 4.552 4.170 0.087 0.000 0.294 772 I C -1.752 174.394 176.117 0.049 0.000 0.987 772 I CA -5.027 56.337 61.300 0.107 0.000 1.225 772 I CB -0.214 37.854 38.000 0.113 0.000 1.366 772 I HN -0.418 7.811 8.210 0.226 0.117 0.466 773 P HA -0.066 4.336 4.420 -0.030 0.000 0.255 773 P C -1.049 176.171 177.300 -0.132 0.000 1.173 773 P CA 0.423 63.503 63.100 -0.033 0.000 0.780 773 P CB -0.414 31.290 31.700 0.007 0.000 0.758 774 L N 0.965 122.035 121.223 -0.255 0.000 2.727 774 L HA 0.146 4.184 4.340 -0.504 0.000 0.237 774 L C -0.422 176.293 176.870 -0.258 0.000 1.370 774 L CA -0.764 53.807 54.840 -0.449 0.000 1.248 774 L CB -2.350 39.248 42.059 -0.768 0.000 1.556 774 L HN 0.038 8.153 8.230 -0.191 0.000 0.420 775 E N 0.891 120.986 120.200 -0.175 0.000 3.213 775 E HA -0.494 3.843 4.350 -0.136 -0.068 0.374 775 E C -0.753 175.757 176.600 -0.151 0.000 1.500 775 E CA 1.835 58.133 56.400 -0.171 0.000 1.497 775 E CB -0.659 28.899 29.700 -0.236 0.000 1.692 775 E HN -0.181 8.011 8.360 -0.138 0.085 0.494 776 K N -2.489 117.809 120.400 -0.170 0.000 3.177 776 K HA -0.298 3.939 4.320 -0.139 0.000 0.266 776 K C -1.580 174.960 176.600 -0.100 0.000 0.937 776 K CA 0.733 56.943 56.287 -0.128 0.000 0.702 776 K CB -2.568 29.873 32.500 -0.098 0.000 1.365 776 K HN 0.285 8.412 8.250 -0.204 0.000 0.466 777 A N -3.372 119.377 122.820 -0.118 0.000 2.573 777 A HA 0.208 4.494 4.320 -0.057 0.000 0.299 777 A C -2.926 174.612 177.584 -0.076 0.000 1.060 777 A CA -1.107 50.887 52.037 -0.071 0.000 0.736 777 A CB 1.462 20.441 19.000 -0.036 0.000 1.280 777 A HN -0.316 7.723 8.150 -0.172 0.008 0.401 778 P HA -0.018 4.391 4.420 -0.018 0.000 0.235 778 P C -1.185 176.168 177.300 0.088 0.000 1.765 778 P CA 0.483 63.590 63.100 0.012 0.000 1.034 778 P CB -1.812 29.903 31.700 0.026 0.000 1.984 779 G N 0.707 109.579 108.800 0.121 0.000 4.180 779 G HA2 -0.054 4.058 3.960 0.254 0.000 0.166 779 G HA3 -0.054 3.993 3.960 0.145 0.000 0.166 779 G C -2.044 173.008 174.900 0.253 0.000 0.816 779 G CA 1.145 46.364 45.100 0.199 0.000 0.880 779 G HN 0.410 8.672 8.290 0.047 0.057 0.399 780 E N 1.817 122.107 120.200 0.150 0.000 2.175 780 E HA 0.361 4.838 4.350 0.211 0.000 0.278 780 E C -1.109 175.558 176.600 0.111 0.000 0.969 780 E CA -2.031 54.457 56.400 0.146 0.000 0.796 780 E CB 1.205 30.933 29.700 0.046 0.000 1.104 780 E HN -0.667 7.727 8.360 0.057 0.000 0.395 781 W N 3.897 125.186 121.300 -0.017 0.000 2.393 781 W HA 0.237 4.883 4.660 -0.023 0.000 0.315 781 W C -1.894 174.594 176.519 -0.052 0.000 1.009 781 W CA -0.756 56.576 57.345 -0.021 0.000 1.313 781 W CB 1.469 30.931 29.460 0.003 0.000 1.269 781 W HN 0.873 9.266 8.180 0.356 0.000 0.420 782 V N 4.512 124.442 119.914 0.027 0.000 2.539 782 V HA 0.464 4.738 4.120 -0.027 -0.170 0.292 782 V C -1.127 174.906 176.094 -0.102 0.000 1.045 782 V CA -1.401 60.862 62.300 -0.061 0.000 0.945 782 V CB 1.875 33.598 31.823 -0.168 0.000 0.993 782 V HN 0.479 8.626 8.190 -0.073 0.000 0.464 783 H N 6.640 125.478 119.070 -0.387 0.000 3.064 783 H HA 0.311 4.667 4.556 -0.333 0.000 0.352 783 H C -1.849 173.174 175.328 -0.508 0.000 1.260 783 H CA -0.652 55.046 56.048 -0.584 0.000 1.160 783 H CB 4.181 33.247 29.762 -1.161 0.000 1.879 783 H HN 0.373 8.523 8.280 -0.218 0.000 0.544 784 S N 3.340 118.883 115.700 -0.261 0.000 2.562 784 S HA 0.698 5.482 4.470 0.006 -0.310 0.275 784 S C 1.065 175.796 174.600 0.219 0.000 1.281 784 S CA -0.798 57.389 58.200 -0.021 0.000 1.045 784 S CB 1.171 64.346 63.200 -0.041 0.000 0.962 784 S HN 0.394 8.394 8.310 -0.517 0.000 0.503 785 V N 2.305 122.384 119.914 0.275 0.000 1.935 785 V HA -0.111 4.358 4.120 0.582 0.000 0.262 785 V C -0.666 175.536 176.094 0.179 0.000 1.726 785 V CA -1.449 61.053 62.300 0.337 0.000 1.656 785 V CB -3.262 28.697 31.823 0.226 0.000 1.532 785 V HN 0.075 8.380 8.190 0.193 0.000 0.509 786 A N 5.174 128.107 122.820 0.187 0.000 1.897 786 A HA -0.081 4.277 4.320 0.063 0.000 0.215 786 A C -0.708 176.882 177.584 0.008 0.000 1.181 786 A CA 1.811 53.903 52.037 0.091 0.000 0.620 786 A CB 0.618 19.685 19.000 0.111 0.000 0.821 786 A HN 0.236 8.486 8.150 0.287 0.073 0.443 787 A N -5.180 117.619 122.820 -0.034 0.000 2.517 787 A HA 0.326 4.527 4.320 -0.198 0.000 0.297 787 A C -2.750 174.690 177.584 -0.241 0.000 1.050 787 A CA -1.669 50.215 52.037 -0.255 0.000 0.694 787 A CB 0.232 18.860 19.000 -0.619 0.000 1.277 787 A HN -0.602 7.596 8.150 0.079 0.000 0.400 788 P HA -0.276 4.091 4.420 -0.088 0.000 0.217 788 P C 0.444 177.774 177.300 0.051 0.000 1.148 788 P CA 2.194 65.232 63.100 -0.104 0.000 0.834 788 P CB -0.310 31.241 31.700 -0.249 0.000 0.783 789 H N -5.707 113.436 119.070 0.122 0.000 2.545 789 H HA -0.024 4.652 4.556 0.200 0.000 0.282 789 H C 1.891 177.253 175.328 0.056 0.000 1.020 789 H CA 1.759 57.888 56.048 0.135 0.000 1.243 789 H CB -0.978 28.857 29.762 0.121 0.000 1.377 789 H HN 0.222 8.298 8.280 -0.298 0.026 0.581 790 E N -0.154 120.181 120.200 0.224 0.000 2.152 790 E HA -0.257 4.278 4.350 0.309 0.000 0.192 790 E C 1.777 178.416 176.600 0.065 0.000 0.983 790 E CA 2.224 58.767 56.400 0.238 0.000 0.818 790 E CB -0.269 29.643 29.700 0.353 0.000 0.758 790 E HN 0.066 8.260 8.360 0.033 0.186 0.467 791 L N -0.367 120.708 121.223 -0.247 0.000 2.007 791 L HA -0.062 3.886 4.340 -0.653 0.000 0.205 791 L C -1.534 175.196 176.870 -0.234 0.000 1.073 791 L CA 5.696 60.210 54.840 -0.543 0.000 0.744 791 L CB -1.621 39.952 42.059 -0.811 0.000 0.898 791 L HN -0.763 7.311 8.230 -0.219 0.024 0.435 792 P HA -0.251 4.068 4.420 -0.169 0.000 0.218 792 P C 0.861 178.104 177.300 -0.096 0.000 1.149 792 P CA 2.642 65.662 63.100 -0.135 0.000 0.817 792 P CB -0.957 30.667 31.700 -0.126 0.000 0.785 793 A N -2.023 120.769 122.820 -0.047 0.000 1.898 793 A HA -0.186 4.112 4.320 -0.037 0.000 0.216 793 A C 1.824 179.372 177.584 -0.060 0.000 1.181 793 A CA 2.736 54.755 52.037 -0.030 0.000 0.620 793 A CB -0.464 18.547 19.000 0.017 0.000 0.819 793 A HN -0.672 7.444 8.150 -0.017 0.024 0.442 794 L N -0.906 120.274 121.223 -0.071 0.000 2.046 794 L HA -0.305 3.950 4.340 -0.142 0.000 0.208 794 L C 2.142 178.841 176.870 -0.286 0.000 1.077 794 L CA 3.441 58.188 54.840 -0.154 0.000 0.747 794 L CB -0.087 41.938 42.059 -0.056 0.000 0.896 794 L HN -0.598 7.608 8.230 -0.039 0.000 0.432 795 L N -1.475 119.607 121.223 -0.235 0.000 2.012 795 L HA -0.526 3.591 4.340 -0.371 0.000 0.210 795 L C 1.582 178.334 176.870 -0.196 0.000 1.073 795 L CA 3.553 58.227 54.840 -0.276 0.000 0.748 795 L CB -0.483 41.429 42.059 -0.246 0.000 0.891 795 L HN 0.207 8.327 8.230 -0.185 0.000 0.431 796 A N -2.001 120.746 122.820 -0.122 0.000 1.933 796 A HA -0.356 3.956 4.320 -0.013 0.000 0.218 796 A C 1.715 179.271 177.584 -0.046 0.000 1.175 796 A CA 3.279 55.284 52.037 -0.053 0.000 0.628 796 A CB -0.961 18.012 19.000 -0.045 0.000 0.814 796 A HN -0.119 7.957 8.150 -0.123 0.000 0.444 797 R N -1.077 119.368 120.500 -0.091 0.000 2.075 797 R HA -0.245 4.084 4.340 -0.020 0.000 0.232 797 R C 2.466 178.706 176.300 -0.100 0.000 1.126 797 R CA 2.528 58.584 56.100 -0.073 0.000 0.963 797 R CB -0.416 29.844 30.300 -0.067 0.000 0.858 797 R HN -0.504 7.617 8.270 -0.118 0.078 0.435 798 I N -0.798 119.627 120.570 -0.242 0.000 2.286 798 I HA -0.399 3.654 4.170 -0.196 0.000 0.245 798 I C 0.798 176.931 176.117 0.025 0.000 1.104 798 I CA 3.343 64.497 61.300 -0.243 0.000 1.397 798 I CB 0.268 37.945 38.000 -0.537 0.000 1.072 798 I HN -0.279 7.738 8.210 -0.321 0.000 0.417 799 Y N -4.390 115.828 120.300 -0.137 0.000 2.471 799 Y HA -0.127 4.383 4.550 -0.066 0.000 0.286 799 Y C -0.544 175.323 175.900 -0.055 0.000 1.188 799 Y CA -1.425 56.625 58.100 -0.083 0.000 1.286 799 Y CB 0.328 38.737 38.460 -0.086 0.000 1.072 799 Y HN -0.504 7.792 8.280 0.026 0.000 0.517 800 L N -2.423 118.848 121.223 0.081 0.000 3.601 800 L HA -0.376 3.981 4.340 0.027 0.000 0.469 800 L C -0.872 176.005 176.870 0.012 0.000 1.294 800 L CA 0.440 55.298 54.840 0.030 0.000 0.829 800 L CB -3.022 39.046 42.059 0.015 0.000 1.628 800 L HN -0.824 7.241 8.230 0.067 0.205 0.868 801 I N -3.008 117.573 120.570 0.020 0.000 2.677 801 I HA 0.046 4.213 4.170 -0.005 0.000 0.305 801 I C 1.188 177.303 176.117 -0.003 0.000 0.988 801 I CA -2.047 59.256 61.300 0.005 0.000 1.260 801 I CB 0.561 38.568 38.000 0.011 0.000 1.410 801 I HN 0.184 8.303 8.210 0.028 0.108 0.523 802 E N 4.537 124.732 120.200 -0.009 0.000 2.118 802 E HA -0.321 4.025 4.350 -0.006 0.000 0.195 802 E C 0.942 177.537 176.600 -0.008 0.000 0.992 802 E CA 3.275 59.670 56.400 -0.009 0.000 0.804 802 E CB -0.042 29.651 29.700 -0.012 0.000 0.741 802 E HN 0.491 8.844 8.360 -0.012 0.000 0.458 803 M N -1.068 118.525 119.600 -0.013 0.000 3.310 803 M HA 0.110 4.582 4.480 -0.013 0.000 0.233 803 M C -0.052 176.239 176.300 -0.015 0.000 1.267 803 M CA -0.417 54.874 55.300 -0.016 0.000 1.301 803 M CB -1.764 30.821 32.600 -0.024 0.000 1.186 803 M HN -0.153 8.112 8.290 -0.015 0.017 0.515 804 E N -0.113 120.083 120.200 -0.007 0.000 2.072 804 E HA -0.146 4.195 4.350 -0.016 0.000 0.190 804 E C 0.089 176.691 176.600 0.004 0.000 0.982 804 E CA 1.301 57.699 56.400 -0.004 0.000 0.803 804 E CB 0.247 29.951 29.700 0.007 0.000 0.755 804 E HN -0.524 7.741 8.360 -0.003 0.093 0.453 805 S N -1.790 113.915 115.700 0.008 0.000 3.513 805 S HA -0.386 4.089 4.470 0.010 0.000 0.636 805 S C -1.879 172.739 174.600 0.030 0.000 2.452 805 S CA 1.401 59.608 58.200 0.012 0.000 2.644 805 S CB -0.220 62.980 63.200 -0.000 0.000 0.331 805 S HN -0.162 8.153 8.310 0.007 0.000 1.787 806 D N -1.560 118.859 120.400 0.033 0.000 2.602 806 D HA 0.180 4.861 4.640 0.068 0.000 0.236 806 D C -1.900 174.433 176.300 0.055 0.000 1.209 806 D CA -0.746 53.285 54.000 0.051 0.000 0.831 806 D CB 1.599 42.424 40.800 0.043 0.000 1.478 806 D HN -0.314 8.069 8.370 0.021 0.000 0.438 807 D N 1.452 121.897 120.400 0.076 0.000 2.264 807 D HA 0.259 4.949 4.640 0.083 0.000 0.250 807 D C -0.778 175.558 176.300 0.061 0.000 1.113 807 D CA -1.730 52.321 54.000 0.084 0.000 0.871 807 D CB 0.924 41.795 40.800 0.118 0.000 1.167 807 D HN -0.099 8.321 8.370 0.084 0.000 0.447 808 P HA -0.026 4.413 4.420 0.033 0.000 0.229 808 P C -1.199 176.126 177.300 0.041 0.000 1.160 808 P CA 0.074 63.198 63.100 0.040 0.000 0.777 808 P CB 0.333 32.053 31.700 0.034 0.000 0.814 809 A N -0.819 122.032 122.820 0.052 0.000 2.416 809 A HA -0.454 3.896 4.320 0.050 0.000 0.293 809 A C -1.020 176.586 177.584 0.036 0.000 1.452 809 A CA 0.405 52.468 52.037 0.043 0.000 0.738 809 A CB -1.862 17.157 19.000 0.033 0.000 1.123 809 A HN -0.281 8.253 8.150 0.066 -0.345 0.389 810 N N 0.453 119.179 118.700 0.043 0.000 2.402 810 N HA -0.124 4.635 4.740 0.031 0.000 0.252 810 N C -0.381 175.147 175.510 0.030 0.000 1.118 810 N CA 0.271 53.343 53.050 0.037 0.000 0.945 810 N CB -0.119 38.395 38.487 0.045 0.000 1.147 810 N HN 0.088 8.502 8.380 0.055 0.000 0.495 811 A N 4.440 127.273 122.820 0.022 0.000 2.556 811 A HA 0.399 4.729 4.320 0.017 0.000 0.294 811 A C -1.796 175.796 177.584 0.014 0.000 1.091 811 A CA -0.177 51.870 52.037 0.017 0.000 0.704 811 A CB 1.540 20.548 19.000 0.012 0.000 1.300 811 A HN 0.187 8.350 8.150 0.021 0.000 0.406 812 L N 1.521 122.750 121.223 0.011 0.000 2.372 812 L HA 0.417 4.762 4.340 0.010 0.000 0.274 812 L C -1.939 174.935 176.870 0.007 0.000 0.988 812 L CA -1.519 53.327 54.840 0.009 0.000 0.833 812 L CB 2.291 44.356 42.059 0.010 0.000 1.236 812 L HN -0.022 8.214 8.230 0.011 0.000 0.410 813 P HA 0.108 4.529 4.420 0.003 0.000 0.268 813 P C -0.581 176.721 177.300 0.003 0.000 1.282 813 P CA -0.323 62.779 63.100 0.004 0.000 0.880 813 P CB 0.095 31.797 31.700 0.004 0.000 0.971 814 S N 7.073 122.775 115.700 0.003 0.000 3.700 814 S HA 0.227 4.699 4.470 0.003 0.000 0.192 814 S C 0.126 174.727 174.600 0.001 0.000 1.430 814 S CA -0.777 57.425 58.200 0.002 0.000 0.999 814 S CB -0.577 62.624 63.200 0.002 0.000 1.411 814 S HN 0.128 8.440 8.310 0.003 0.000 0.491 815 T N 1.515 116.070 114.554 0.001 0.000 3.160 815 T HA 0.066 4.416 4.350 0.000 0.000 0.257 815 T C -0.498 174.202 174.700 0.001 0.000 1.147 815 T CA 1.050 63.150 62.100 0.001 0.000 1.064 815 T CB 0.423 69.291 68.868 0.001 0.000 0.949 815 T HN -0.011 8.181 8.240 0.002 0.049 0.526 816 D N 0.000 120.401 120.400 0.001 0.000 6.856 816 D HA 0.000 4.640 4.640 0.001 0.000 0.175 816 D CA 0.000 54.001 54.000 0.001 0.000 0.868 816 D CB 0.000 40.801 40.800 0.001 0.000 0.688 816 D HN 0.000 8.292 8.370 0.001 0.079 0.683