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 2jxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPELQCIRE CRLAQLKNNS GGTNGDRNSG ANNGGGENSA PVGAAIANFL DATA SEQUENCE EPQALERLSR VALVRRDRAQ AVETYLKKLI ATNNVTHKIT EAEIVSILNG DATA SEQUENCE IAKQQNSQNN SKIIFE 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 1 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 D N 0.924 121.320 120.400 -0.008 0.000 2.802 2 D HA -0.138 4.499 4.640 -0.005 0.000 0.229 2 D C -0.616 175.680 176.300 -0.007 0.000 1.203 2 D CA 0.186 54.183 54.000 -0.006 0.000 0.712 2 D CB -0.295 40.502 40.800 -0.005 0.000 0.973 2 D HN 0.170 8.535 8.370 -0.008 0.000 0.407 3 P HA -0.007 4.407 4.420 -0.008 0.000 0.247 3 P C 0.665 177.962 177.300 -0.005 0.000 1.225 3 P CA 0.545 63.640 63.100 -0.008 0.000 0.768 3 P CB 0.250 31.944 31.700 -0.011 0.000 1.020 4 E N 0.008 120.207 120.200 -0.003 0.000 2.077 4 E HA -0.304 4.048 4.350 0.003 0.000 0.193 4 E C 2.237 178.837 176.600 -0.001 0.000 0.989 4 E CA 3.476 59.876 56.400 0.000 0.000 0.800 4 E CB -0.604 29.097 29.700 0.001 0.000 0.746 4 E HN -0.471 7.917 8.360 -0.003 -0.030 0.452 5 L N -2.444 118.777 121.223 -0.004 0.000 2.095 5 L HA -0.199 4.136 4.340 -0.008 0.000 0.204 5 L C 2.278 179.144 176.870 -0.007 0.000 1.080 5 L CA 2.415 57.251 54.840 -0.007 0.000 0.759 5 L CB -0.401 41.653 42.059 -0.008 0.000 0.914 5 L HN -0.801 7.426 8.230 -0.005 0.000 0.439 6 Q N -1.772 118.024 119.800 -0.007 0.000 2.170 6 Q HA -0.347 3.988 4.340 -0.007 0.000 0.203 6 Q C 2.390 178.387 176.000 -0.004 0.000 0.976 6 Q CA 3.046 58.845 55.803 -0.007 0.000 0.858 6 Q CB -0.485 28.248 28.738 -0.008 0.000 0.907 6 Q HN -0.120 8.146 8.270 -0.006 0.000 0.433 7 C N 0.203 119.502 119.300 -0.002 0.000 2.413 7 C HA -0.299 4.162 4.460 0.002 0.000 0.277 7 C C 2.061 177.054 174.990 0.006 0.000 1.228 7 C CA 4.443 63.463 59.018 0.003 0.000 1.731 7 C CB -1.310 26.435 27.740 0.007 0.000 2.042 7 C HN 0.016 8.224 8.230 -0.002 0.021 0.468 8 I N -0.501 120.071 120.570 0.003 0.000 2.361 8 I HA -0.446 3.729 4.170 0.007 0.000 0.251 8 I C 1.600 177.713 176.117 -0.007 0.000 1.133 8 I CA 2.636 63.934 61.300 -0.002 0.000 1.413 8 I CB -0.445 37.546 38.000 -0.014 0.000 1.073 8 I HN -0.683 7.527 8.210 0.001 0.000 0.424 9 R N 0.036 120.531 120.500 -0.008 0.000 2.120 9 R HA -0.408 3.924 4.340 -0.013 0.000 0.234 9 R C 2.259 178.556 176.300 -0.005 0.000 1.123 9 R CA 3.753 59.848 56.100 -0.009 0.000 0.975 9 R CB -0.387 29.908 30.300 -0.009 0.000 0.866 9 R HN -0.283 7.883 8.270 -0.007 0.100 0.446 10 E N -0.754 119.446 120.200 -0.001 0.000 2.072 10 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 10 E C 2.210 178.814 176.600 0.007 0.000 0.985 10 E CA 3.203 59.605 56.400 0.002 0.000 0.801 10 E CB -0.247 29.454 29.700 0.003 0.000 0.750 10 E HN -0.386 7.843 8.360 -0.001 0.130 0.452 11 C N -0.774 118.533 119.300 0.011 0.000 2.467 11 C HA -0.084 4.389 4.460 0.022 0.000 0.279 11 C C 1.792 176.789 174.990 0.011 0.000 1.347 11 C CA 2.257 61.287 59.018 0.020 0.000 1.748 11 C CB -1.154 26.608 27.740 0.036 0.000 1.977 11 C HN -0.523 7.714 8.230 0.011 0.000 0.501 12 R N 0.439 120.939 120.500 -0.001 0.000 2.096 12 R HA -0.314 4.017 4.340 -0.015 0.000 0.235 12 R C 2.215 178.512 176.300 -0.006 0.000 1.127 12 R CA 3.369 59.462 56.100 -0.011 0.000 0.968 12 R CB -0.159 30.129 30.300 -0.020 0.000 0.861 12 R HN 0.165 8.253 8.270 -0.002 0.181 0.440 13 L N -2.375 118.846 121.223 -0.003 0.000 2.141 13 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 13 L C 1.226 178.098 176.870 0.002 0.000 1.094 13 L CA 2.656 57.495 54.840 -0.001 0.000 0.763 13 L CB -0.220 41.838 42.059 -0.001 0.000 0.908 13 L HN -0.480 7.736 8.230 -0.002 0.012 0.437 14 A N -2.410 120.414 122.820 0.007 0.000 2.016 14 A HA -0.159 4.166 4.320 0.009 0.000 0.217 14 A C 1.077 178.669 177.584 0.012 0.000 1.162 14 A CA 1.949 53.992 52.037 0.010 0.000 0.662 14 A CB -0.212 18.797 19.000 0.015 0.000 0.812 14 A HN -0.560 7.479 8.150 0.007 0.115 0.450 15 Q N -3.346 116.461 119.800 0.012 0.000 2.436 15 Q HA -0.152 4.200 4.340 0.020 0.000 0.209 15 Q C -0.511 175.493 176.000 0.006 0.000 0.965 15 Q CA 0.615 56.426 55.803 0.013 0.000 0.910 15 Q CB 0.537 29.281 28.738 0.010 0.000 0.980 15 Q HN -0.317 7.827 8.270 0.009 0.131 0.491 16 L N -0.188 121.037 121.223 0.003 0.000 2.305 16 L HA -0.026 4.314 4.340 -0.001 0.000 0.281 16 L C -0.991 175.880 176.870 0.003 0.000 1.085 16 L CA 0.170 55.011 54.840 0.000 0.000 0.813 16 L CB 0.388 42.446 42.059 -0.003 0.000 1.157 16 L HN -0.925 7.135 8.230 0.003 0.172 0.436 17 K N 1.410 121.812 120.400 0.003 0.000 6.357 17 K HA -0.343 3.979 4.320 0.003 0.000 0.664 17 K C -2.156 174.447 176.600 0.006 0.000 1.803 17 K CA 0.594 56.883 56.287 0.003 0.000 1.595 17 K CB -0.453 32.048 32.500 0.002 0.000 1.816 17 K HN 0.431 8.682 8.250 0.002 0.000 0.323 18 N N 0.460 119.164 118.700 0.007 0.000 3.278 18 N HA -0.036 4.709 4.740 0.008 0.000 0.307 18 N C -1.770 173.745 175.510 0.008 0.000 1.551 18 N CA -0.026 53.029 53.050 0.008 0.000 0.794 18 N CB 2.600 41.094 38.487 0.011 0.000 1.770 18 N HN -0.314 8.070 8.380 0.006 0.000 0.612 19 N N -1.953 116.752 118.700 0.009 0.000 2.600 19 N HA 0.015 4.759 4.740 0.008 0.000 0.385 19 N C -1.877 173.638 175.510 0.008 0.000 0.742 19 N CA 0.170 53.225 53.050 0.008 0.000 1.905 19 N CB -0.291 38.200 38.487 0.006 0.000 0.746 19 N HN -0.049 8.337 8.380 0.010 0.000 1.906 20 S N 0.239 115.944 115.700 0.007 0.000 3.350 20 S HA -0.241 4.233 4.470 0.007 0.000 0.341 20 S C 0.818 175.422 174.600 0.007 0.000 1.176 20 S CA 0.505 58.709 58.200 0.007 0.000 0.972 20 S CB -0.618 62.587 63.200 0.009 0.000 0.953 20 S HN 0.301 8.615 8.310 0.007 0.000 0.565 21 G N -0.784 108.020 108.800 0.006 0.000 5.306 21 G HA2 -0.413 3.550 3.960 0.006 0.000 0.318 21 G HA3 -0.413 3.550 3.960 0.006 0.000 0.318 21 G C -0.052 174.852 174.900 0.007 0.000 1.413 21 G CA 0.007 45.110 45.100 0.006 0.000 0.981 21 G HN -0.154 8.087 8.290 0.006 0.053 0.788 22 G N 3.470 112.274 108.800 0.007 0.000 2.601 22 G HA2 -0.318 3.647 3.960 0.009 0.000 0.224 22 G HA3 -0.318 3.647 3.960 0.009 0.000 0.224 22 G C -2.136 172.768 174.900 0.007 0.000 1.171 22 G CA -0.288 44.817 45.100 0.008 0.000 1.009 22 G HN -0.052 8.216 8.290 0.007 0.026 0.589 23 T N 3.033 117.591 114.554 0.007 0.000 1.969 23 T HA -0.477 3.877 4.350 0.006 0.000 0.592 23 T C -0.521 174.182 174.700 0.005 0.000 0.903 23 T CA 0.414 62.517 62.100 0.006 0.000 3.149 23 T CB -0.755 68.116 68.868 0.005 0.000 1.870 23 T HN 0.117 8.361 8.240 0.008 0.000 0.458 24 N N 1.333 120.036 118.700 0.006 0.000 2.715 24 N HA -0.351 4.392 4.740 0.005 0.000 0.166 24 N C -0.398 175.115 175.510 0.004 0.000 0.833 24 N CA 0.856 53.908 53.050 0.005 0.000 0.899 24 N CB 0.184 38.674 38.487 0.004 0.000 0.775 24 N HN -0.003 8.381 8.380 0.006 0.000 0.716 25 G N -2.096 106.705 108.800 0.003 0.000 2.437 25 G HA2 0.055 4.016 3.960 0.003 0.000 0.315 25 G HA3 0.055 4.015 3.960 0.000 0.000 0.315 25 G C -1.483 173.418 174.900 0.001 0.000 1.210 25 G CA 0.126 45.227 45.100 0.002 0.000 0.943 25 G HN 0.185 8.476 8.290 0.002 0.000 0.471 26 D N 4.266 124.667 120.400 0.002 0.000 1.852 26 D HA -0.044 4.596 4.640 0.001 0.000 0.559 26 D C -0.548 175.753 176.300 0.002 0.000 0.873 26 D CA 0.552 54.553 54.000 0.002 0.000 1.045 26 D CB 1.219 42.020 40.800 0.002 0.000 1.579 26 D HN 0.380 8.752 8.370 0.003 0.000 0.509 27 R N 0.904 121.406 120.500 0.003 0.000 2.316 27 R HA -0.020 4.322 4.340 0.003 0.000 0.314 27 R C -0.748 175.554 176.300 0.003 0.000 1.069 27 R CA 0.664 56.766 56.100 0.003 0.000 0.959 27 R CB -0.142 30.160 30.300 0.004 0.000 0.987 27 R HN 0.073 8.345 8.270 0.003 0.000 0.446 28 N N 2.759 121.460 118.700 0.003 0.000 2.703 28 N HA 0.034 4.776 4.740 0.004 0.000 0.283 28 N C -0.561 174.952 175.510 0.004 0.000 1.851 28 N CA -0.071 52.981 53.050 0.003 0.000 0.826 28 N CB 0.506 38.995 38.487 0.002 0.000 1.239 28 N HN 0.121 8.503 8.380 0.003 0.000 0.495 29 S N 0.216 115.919 115.700 0.005 0.000 4.024 29 S HA -0.193 4.280 4.470 0.005 0.000 0.651 29 S C -0.673 173.930 174.600 0.004 0.000 1.390 29 S CA 0.461 58.664 58.200 0.005 0.000 1.539 29 S CB -0.001 63.202 63.200 0.005 0.000 0.334 29 S HN -0.201 8.112 8.310 0.005 0.000 1.574 30 G N -0.007 108.796 108.800 0.004 0.000 2.191 30 G HA2 -0.093 3.869 3.960 0.003 0.000 0.090 30 G HA3 -0.093 3.870 3.960 0.003 0.000 0.090 30 G C -2.381 172.521 174.900 0.004 0.000 1.980 30 G CA 0.267 45.369 45.100 0.004 0.000 1.116 30 G HN 0.277 8.570 8.290 0.005 0.000 0.313 31 A N 1.888 124.710 122.820 0.004 0.000 2.411 31 A HA 0.361 4.683 4.320 0.004 0.000 0.285 31 A C -1.569 176.017 177.584 0.004 0.000 1.129 31 A CA 0.126 52.165 52.037 0.004 0.000 0.736 31 A CB -0.216 18.785 19.000 0.003 0.000 1.186 31 A HN -0.013 8.139 8.150 0.004 0.000 0.445 32 N N 3.364 122.066 118.700 0.004 0.000 2.431 32 N HA -0.069 4.673 4.740 0.004 0.000 0.275 32 N C -1.892 173.621 175.510 0.005 0.000 1.091 32 N CA -0.684 52.368 53.050 0.005 0.000 0.922 32 N CB 1.320 39.810 38.487 0.005 0.000 1.666 32 N HN 0.002 8.385 8.380 0.004 0.000 0.484 33 N N 0.033 118.736 118.700 0.005 0.000 2.453 33 N HA -0.007 4.735 4.740 0.004 0.000 0.253 33 N C -0.451 175.062 175.510 0.005 0.000 1.252 33 N CA 0.215 53.268 53.050 0.005 0.000 0.917 33 N CB 1.174 39.663 38.487 0.004 0.000 1.117 33 N HN 0.141 8.524 8.380 0.004 0.000 0.442 34 G N 3.516 112.319 108.800 0.005 0.000 3.121 34 G HA2 -0.089 3.874 3.960 0.006 0.000 0.133 34 G HA3 -0.089 3.875 3.960 0.007 0.000 0.133 34 G C -0.951 173.953 174.900 0.006 0.000 1.398 34 G CA 0.685 45.789 45.100 0.006 0.000 1.037 34 G HN 0.356 8.649 8.290 0.005 0.000 0.644 35 G N 2.954 111.758 108.800 0.006 0.000 2.558 35 G HA2 -0.002 3.961 3.960 0.006 0.000 0.218 35 G HA3 -0.002 3.962 3.960 0.007 0.000 0.218 35 G C 0.369 175.272 174.900 0.005 0.000 1.567 35 G CA -0.273 44.830 45.100 0.006 0.000 0.950 35 G HN 0.257 8.550 8.290 0.007 0.000 0.517 36 G N 0.957 109.760 108.800 0.005 0.000 2.936 36 G HA2 -0.202 3.761 3.960 0.004 0.000 0.237 36 G HA3 -0.202 3.761 3.960 0.004 0.000 0.237 36 G C -0.776 174.126 174.900 0.004 0.000 1.403 36 G CA -0.455 44.647 45.100 0.004 0.000 1.011 36 G HN -0.160 8.134 8.290 0.006 0.000 0.568 37 E N 3.526 123.728 120.200 0.004 0.000 2.410 37 E HA -0.077 4.275 4.350 0.004 0.000 0.255 37 E C -0.563 176.040 176.600 0.004 0.000 1.194 37 E CA -0.391 56.011 56.400 0.004 0.000 0.955 37 E CB 0.402 30.104 29.700 0.003 0.000 0.988 37 E HN 0.139 8.501 8.360 0.004 0.000 0.461 38 N N 0.208 118.911 118.700 0.004 0.000 5.393 38 N HA -0.180 4.563 4.740 0.005 0.000 0.330 38 N C -0.888 174.625 175.510 0.006 0.000 0.915 38 N CA 0.117 53.170 53.050 0.005 0.000 1.070 38 N CB 0.121 38.611 38.487 0.005 0.000 0.848 38 N HN 0.026 8.408 8.380 0.004 0.000 0.486 39 S N 0.825 116.529 115.700 0.007 0.000 2.218 39 S HA -0.009 4.466 4.470 0.008 0.000 0.225 39 S C -1.918 172.688 174.600 0.010 0.000 1.243 39 S CA 0.708 58.913 58.200 0.009 0.000 1.057 39 S CB 1.211 64.417 63.200 0.010 0.000 0.985 39 S HN 0.125 8.439 8.310 0.007 0.000 0.434 40 A N -0.258 122.569 122.820 0.013 0.000 1.884 40 A HA 0.265 4.592 4.320 0.012 0.000 0.243 40 A C -2.601 174.995 177.584 0.019 0.000 1.556 40 A CA -0.862 51.183 52.037 0.014 0.000 1.608 40 A CB -0.646 18.361 19.000 0.013 0.000 0.932 40 A HN 0.093 8.251 8.150 0.014 0.000 0.813 41 P HA 0.094 4.535 4.420 0.034 0.000 0.196 41 P C -0.340 176.973 177.300 0.022 0.000 1.166 41 P CA 0.354 63.469 63.100 0.025 0.000 0.854 41 P CB 0.464 32.177 31.700 0.021 0.000 0.701 42 V N -3.948 115.973 119.914 0.013 0.000 1.417 42 V HA -0.444 3.676 4.120 0.000 0.000 0.104 42 V C 1.514 177.613 176.094 0.008 0.000 1.796 42 V CA 1.869 64.173 62.300 0.007 0.000 2.527 42 V CB -1.443 30.384 31.823 0.006 0.000 0.909 42 V HN -0.411 7.786 8.190 0.011 0.000 0.284 43 G N -0.456 108.346 108.800 0.004 0.000 2.503 43 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.221 43 G HA3 -0.366 3.597 3.960 0.005 0.000 0.221 43 G C 1.224 176.137 174.900 0.021 0.000 1.131 43 G CA 2.359 47.462 45.100 0.005 0.000 0.756 43 G HN 0.431 8.723 8.290 0.003 0.000 0.572 44 A N 1.437 124.272 122.820 0.025 0.000 2.093 44 A HA -0.380 3.961 4.320 0.034 0.000 0.222 44 A C 1.257 178.875 177.584 0.057 0.000 1.162 44 A CA 2.134 54.192 52.037 0.035 0.000 0.655 44 A CB -0.871 18.145 19.000 0.028 0.000 0.805 44 A HN -0.086 8.057 8.150 0.019 0.018 0.461 45 A N -2.677 120.180 122.820 0.061 0.000 1.969 45 A HA -0.230 4.158 4.320 0.114 0.000 0.218 45 A C 1.595 179.289 177.584 0.184 0.000 1.169 45 A CA 2.657 54.759 52.037 0.108 0.000 0.635 45 A CB -0.178 18.872 19.000 0.084 0.000 0.810 45 A HN 0.154 8.149 8.150 0.041 0.180 0.445 46 I N -6.136 114.495 120.570 0.101 0.000 2.876 46 I HA -0.110 4.140 4.170 0.133 0.000 0.264 46 I C 1.255 177.466 176.117 0.157 0.000 1.204 46 I CA 2.271 63.632 61.300 0.101 0.000 1.485 46 I CB -0.093 37.899 38.000 -0.014 0.000 1.103 46 I HN 0.036 8.134 8.210 0.053 0.144 0.446 47 A N 0.459 123.344 122.820 0.108 0.000 2.019 47 A HA -0.229 4.138 4.320 0.078 0.000 0.219 47 A C 1.787 179.428 177.584 0.095 0.000 1.164 47 A CA 2.909 54.997 52.037 0.086 0.000 0.644 47 A CB -0.674 18.359 19.000 0.055 0.000 0.805 47 A HN -0.296 7.770 8.150 0.087 0.137 0.449 48 N N -3.819 114.949 118.700 0.114 0.000 2.416 48 N HA -0.176 4.581 4.740 0.028 0.000 0.177 48 N C 0.130 175.656 175.510 0.027 0.000 1.036 48 N CA 1.015 54.098 53.050 0.054 0.000 0.901 48 N CB -0.014 38.487 38.487 0.023 0.000 0.976 48 N HN -0.428 8.009 8.380 0.144 0.029 0.444 49 F N -2.056 117.895 119.950 0.001 0.000 2.805 49 F HA -0.218 4.307 4.527 -0.002 0.000 0.301 49 F C -1.566 174.244 175.800 0.017 0.000 1.196 49 F CA 1.506 59.505 58.000 -0.001 0.000 1.439 49 F CB 0.189 39.177 39.000 -0.020 0.000 1.117 49 F HN -0.936 7.418 8.300 0.368 0.166 0.581 50 L N -1.700 119.602 121.223 0.131 0.000 2.377 50 L HA 0.200 4.733 4.340 0.108 -0.129 0.270 50 L C -0.889 176.008 176.870 0.044 0.000 0.991 50 L CA -1.478 53.419 54.840 0.094 0.000 0.851 50 L CB 2.112 44.227 42.059 0.092 0.000 1.218 50 L HN -0.924 7.247 8.230 0.110 0.125 0.420 51 E N 3.931 124.150 120.200 0.031 0.000 2.492 51 E HA -0.126 4.222 4.350 -0.003 0.000 0.266 51 E C -0.401 176.208 176.600 0.014 0.000 1.047 51 E CA 0.435 56.842 56.400 0.011 0.000 0.968 51 E CB 0.102 29.809 29.700 0.011 0.000 0.960 51 E HN -0.542 7.843 8.360 0.043 0.000 0.452 52 P HA -0.182 4.245 4.420 0.011 0.000 0.213 52 P C 1.396 178.701 177.300 0.008 0.000 1.170 52 P CA 2.837 65.941 63.100 0.008 0.000 0.893 52 P CB 0.468 32.170 31.700 0.003 0.000 0.784 53 Q N -2.455 117.348 119.800 0.006 0.000 2.084 53 Q HA -0.393 3.949 4.340 0.004 0.000 0.202 53 Q C 2.288 178.292 176.000 0.008 0.000 0.978 53 Q CA 3.183 58.989 55.803 0.005 0.000 0.844 53 Q CB -0.623 28.116 28.738 0.002 0.000 0.898 53 Q HN 0.428 8.700 8.270 0.004 0.000 0.426 54 A N -0.822 122.005 122.820 0.012 0.000 2.019 54 A HA -0.194 4.134 4.320 0.013 0.000 0.219 54 A C 1.770 179.366 177.584 0.020 0.000 1.164 54 A CA 2.227 54.274 52.037 0.017 0.000 0.644 54 A CB -0.984 18.031 19.000 0.026 0.000 0.805 54 A HN -0.106 8.044 8.150 0.012 0.007 0.449 55 L N -2.773 118.463 121.223 0.021 0.000 2.131 55 L HA -0.372 3.985 4.340 0.028 0.000 0.210 55 L C 2.104 178.983 176.870 0.016 0.000 1.092 55 L CA 2.859 57.712 54.840 0.022 0.000 0.759 55 L CB -0.116 41.956 42.059 0.021 0.000 0.903 55 L HN -0.050 8.044 8.230 0.019 0.148 0.435 56 E N -2.000 118.206 120.200 0.011 0.000 2.107 56 E HA -0.255 4.100 4.350 0.007 0.000 0.191 56 E C 2.163 178.767 176.600 0.006 0.000 0.982 56 E CA 2.724 59.128 56.400 0.007 0.000 0.809 56 E CB -0.645 29.058 29.700 0.005 0.000 0.756 56 E HN -0.597 7.644 8.360 0.011 0.125 0.459 57 R N 0.449 120.954 120.500 0.007 0.000 2.082 57 R HA -0.287 4.055 4.340 0.003 0.000 0.234 57 R C 1.916 178.219 176.300 0.006 0.000 1.136 57 R CA 2.637 58.740 56.100 0.005 0.000 0.935 57 R CB -0.908 29.395 30.300 0.006 0.000 0.842 57 R HN -0.790 7.386 8.270 0.009 0.099 0.430 58 L N -2.409 118.821 121.223 0.011 0.000 2.127 58 L HA -0.277 4.068 4.340 0.010 0.000 0.211 58 L C 1.586 178.461 176.870 0.008 0.000 1.089 58 L CA 3.108 57.955 54.840 0.012 0.000 0.757 58 L CB -0.453 41.619 42.059 0.021 0.000 0.899 58 L HN -0.472 7.767 8.230 0.015 0.000 0.434 59 S N -0.645 115.059 115.700 0.008 0.000 2.368 59 S HA -0.380 4.092 4.470 0.004 0.000 0.224 59 S C 2.181 176.781 174.600 0.000 0.000 1.029 59 S CA 3.379 61.581 58.200 0.004 0.000 0.988 59 S CB -0.204 62.999 63.200 0.004 0.000 0.838 59 S HN -0.513 7.704 8.310 0.010 0.099 0.462 60 R N 1.513 122.013 120.500 0.001 0.000 2.066 60 R HA -0.250 4.089 4.340 -0.002 0.000 0.232 60 R C 2.180 178.478 176.300 -0.002 0.000 1.131 60 R CA 2.974 59.074 56.100 -0.001 0.000 0.955 60 R CB 0.106 30.405 30.300 -0.001 0.000 0.851 60 R HN -0.148 7.931 8.270 0.002 0.192 0.432 61 V N -1.449 118.464 119.914 -0.001 0.000 2.358 61 V HA -0.344 3.774 4.120 -0.003 0.000 0.246 61 V C 0.928 177.020 176.094 -0.003 0.000 1.047 61 V CA 3.104 65.403 62.300 -0.002 0.000 1.035 61 V CB 0.261 32.084 31.823 -0.002 0.000 0.658 61 V HN -0.192 7.998 8.190 0.000 0.000 0.452 62 A N -0.282 122.537 122.820 -0.002 0.000 1.958 62 A HA -0.345 3.973 4.320 -0.002 0.000 0.221 62 A C 1.996 179.575 177.584 -0.008 0.000 1.178 62 A CA 3.034 55.069 52.037 -0.004 0.000 0.642 62 A CB -0.706 18.292 19.000 -0.002 0.000 0.816 62 A HN -0.276 7.875 8.150 0.000 0.000 0.453 63 L N -4.961 116.256 121.223 -0.008 0.000 2.353 63 L HA -0.336 3.995 4.340 -0.015 0.000 0.220 63 L C 1.032 177.895 176.870 -0.011 0.000 1.133 63 L CA 2.295 57.128 54.840 -0.011 0.000 0.798 63 L CB 0.123 42.176 42.059 -0.010 0.000 0.922 63 L HN -0.577 7.636 8.230 -0.006 0.013 0.445 64 V N -3.648 116.261 119.914 -0.008 0.000 2.806 64 V HA 0.025 4.140 4.120 -0.008 0.000 0.239 64 V C 0.264 176.355 176.094 -0.006 0.000 1.113 64 V CA 1.395 63.690 62.300 -0.007 0.000 1.137 64 V CB 1.464 33.283 31.823 -0.005 0.000 0.865 64 V HN -0.099 7.886 8.190 -0.007 0.201 0.482 65 R N 0.424 120.921 120.500 -0.005 0.000 2.629 65 R HA 0.314 4.651 4.340 -0.004 0.000 0.275 65 R C -0.861 175.438 176.300 -0.002 0.000 1.719 65 R CA -0.883 55.215 56.100 -0.003 0.000 1.472 65 R CB -0.097 30.202 30.300 -0.002 0.000 1.237 65 R HN 0.365 8.514 8.270 -0.005 0.119 0.589 66 R N 3.132 123.629 120.500 -0.004 0.000 2.120 66 R HA -0.491 3.848 4.340 -0.002 0.000 0.234 66 R C 0.364 176.667 176.300 0.004 0.000 1.123 66 R CA 4.491 60.589 56.100 -0.003 0.000 0.975 66 R CB -0.007 30.287 30.300 -0.010 0.000 0.866 66 R HN 0.236 8.502 8.270 -0.007 0.000 0.446 67 D N -3.347 117.056 120.400 0.005 0.000 2.104 67 D HA -0.315 4.333 4.640 0.012 0.000 0.194 67 D C 1.901 178.209 176.300 0.013 0.000 0.994 67 D CA 3.226 57.232 54.000 0.010 0.000 0.830 67 D CB -0.206 40.600 40.800 0.009 0.000 0.959 67 D HN 0.321 8.666 8.370 0.002 0.026 0.452 68 R N -1.445 119.060 120.500 0.009 0.000 2.090 68 R HA -0.318 4.030 4.340 0.012 0.000 0.228 68 R C 2.265 178.573 176.300 0.013 0.000 1.110 68 R CA 2.621 58.727 56.100 0.009 0.000 0.973 68 R CB -0.204 30.098 30.300 0.003 0.000 0.869 68 R HN -0.702 7.571 8.270 0.006 0.000 0.440 69 A N -0.373 122.453 122.820 0.011 0.000 1.969 69 A HA -0.287 4.042 4.320 0.015 0.000 0.218 69 A C 1.567 179.165 177.584 0.023 0.000 1.169 69 A CA 2.874 54.919 52.037 0.015 0.000 0.635 69 A CB -0.849 18.157 19.000 0.010 0.000 0.810 69 A HN -0.394 7.685 8.150 0.008 0.075 0.445 70 Q N -1.477 118.336 119.800 0.022 0.000 2.119 70 Q HA -0.290 4.066 4.340 0.027 0.000 0.201 70 Q C 2.001 178.025 176.000 0.039 0.000 0.972 70 Q CA 3.284 59.103 55.803 0.027 0.000 0.847 70 Q CB 0.010 28.762 28.738 0.024 0.000 0.903 70 Q HN 0.332 8.396 8.270 0.017 0.217 0.433 71 A N -1.836 121.008 122.820 0.041 0.000 1.970 71 A HA -0.173 4.184 4.320 0.061 0.000 0.216 71 A C 1.890 179.526 177.584 0.088 0.000 1.170 71 A CA 2.601 54.674 52.037 0.060 0.000 0.645 71 A CB -0.651 18.379 19.000 0.051 0.000 0.816 71 A HN -0.647 7.414 8.150 0.032 0.108 0.447 72 V N -0.950 119.003 119.914 0.065 0.000 2.295 72 V HA -0.549 3.612 4.120 0.068 0.000 0.246 72 V C 1.892 178.057 176.094 0.117 0.000 1.049 72 V CA 4.510 66.854 62.300 0.073 0.000 1.024 72 V CB -0.786 31.057 31.823 0.034 0.000 0.648 72 V HN -0.569 7.558 8.190 0.044 0.090 0.447 73 E N -2.115 118.134 120.200 0.082 0.000 2.153 73 E HA -0.332 4.066 4.350 0.081 0.000 0.194 73 E C 2.432 179.076 176.600 0.072 0.000 0.988 73 E CA 2.939 59.383 56.400 0.073 0.000 0.811 73 E CB -0.714 29.014 29.700 0.046 0.000 0.746 73 E HN -0.473 7.924 8.360 0.061 0.000 0.466 74 T N 2.598 117.197 114.554 0.075 0.000 2.867 74 T HA -0.311 4.051 4.350 0.021 0.000 0.268 74 T C 1.563 176.298 174.700 0.059 0.000 1.057 74 T CA 3.656 65.787 62.100 0.051 0.000 1.136 74 T CB -0.494 68.403 68.868 0.048 0.000 0.874 74 T HN -0.549 7.632 8.240 0.077 0.106 0.466 75 Y N 3.457 123.757 120.300 0.001 0.000 2.145 75 Y HA -0.390 4.161 4.550 0.002 0.000 0.286 75 Y C 1.499 177.393 175.900 -0.010 0.000 1.145 75 Y CA 4.037 62.140 58.100 0.005 0.000 1.148 75 Y CB -0.093 38.381 38.460 0.023 0.000 0.981 75 Y HN -0.267 8.038 8.280 0.240 0.119 0.507 76 L N -1.617 119.722 121.223 0.195 0.000 2.093 76 L HA -0.392 3.978 4.340 0.050 0.000 0.208 76 L C 1.359 178.157 176.870 -0.119 0.000 1.085 76 L CA 2.909 57.778 54.840 0.048 0.000 0.755 76 L CB -0.213 41.898 42.059 0.087 0.000 0.904 76 L HN -0.451 7.946 8.230 0.278 0.000 0.435 77 K N -0.584 119.768 120.400 -0.081 0.000 2.063 77 K HA -0.480 3.766 4.320 -0.124 0.000 0.208 77 K C 2.057 178.571 176.600 -0.142 0.000 1.048 77 K CA 3.789 60.013 56.287 -0.105 0.000 0.928 77 K CB -0.388 32.078 32.500 -0.057 0.000 0.713 77 K HN -0.209 8.027 8.250 -0.022 0.000 0.442 78 K N -0.748 119.554 120.400 -0.163 0.000 2.097 78 K HA -0.252 3.986 4.320 -0.136 0.000 0.206 78 K C 2.833 179.301 176.600 -0.220 0.000 1.049 78 K CA 2.605 58.781 56.287 -0.184 0.000 0.933 78 K CB -0.537 31.835 32.500 -0.214 0.000 0.717 78 K HN -0.465 7.693 8.250 -0.153 0.000 0.442 79 L N 0.381 121.430 121.223 -0.290 0.000 2.027 79 L HA -0.183 4.015 4.340 -0.236 0.000 0.206 79 L C 2.859 179.587 176.870 -0.237 0.000 1.074 79 L CA 3.414 58.094 54.840 -0.266 0.000 0.745 79 L CB 0.129 42.019 42.059 -0.283 0.000 0.898 79 L HN -0.621 7.311 8.230 -0.329 0.101 0.433 80 I N -0.963 119.438 120.570 -0.281 0.000 2.252 80 I HA -0.533 3.419 4.170 -0.363 0.000 0.245 80 I C 1.538 177.534 176.117 -0.202 0.000 1.102 80 I CA 3.738 64.848 61.300 -0.316 0.000 1.385 80 I CB -0.006 37.756 38.000 -0.397 0.000 1.064 80 I HN 0.420 8.352 8.210 -0.277 0.112 0.414 81 A N -2.147 120.575 122.820 -0.162 0.000 1.933 81 A HA -0.191 4.067 4.320 -0.103 0.000 0.218 81 A C 1.292 178.816 177.584 -0.100 0.000 1.175 81 A CA 2.815 54.783 52.037 -0.114 0.000 0.628 81 A CB -0.014 18.928 19.000 -0.096 0.000 0.814 81 A HN 0.461 8.388 8.150 -0.172 0.120 0.444 82 T N -2.150 112.337 114.554 -0.112 0.000 2.824 82 T HA -0.142 4.165 4.350 -0.073 0.000 0.238 82 T C 0.976 175.628 174.700 -0.081 0.000 1.067 82 T CA 1.344 63.390 62.100 -0.090 0.000 1.286 82 T CB 0.876 69.686 68.868 -0.097 0.000 0.980 82 T HN -0.127 7.916 8.240 -0.136 0.116 0.414 83 N N -3.892 114.755 118.700 -0.089 0.000 2.466 83 N HA -0.109 4.587 4.740 -0.074 0.000 0.331 83 N C 0.273 175.749 175.510 -0.056 0.000 1.149 83 N CA 0.241 53.251 53.050 -0.067 0.000 2.034 83 N CB -0.253 38.209 38.487 -0.041 0.000 2.182 83 N HN -0.380 7.936 8.380 -0.106 0.000 1.142 84 N N -0.076 118.587 118.700 -0.061 0.000 2.182 84 N HA -0.251 4.485 4.740 -0.007 0.000 0.192 84 N C 0.319 175.818 175.510 -0.017 0.000 1.007 84 N CA 2.428 55.458 53.050 -0.032 0.000 0.873 84 N CB 0.386 38.844 38.487 -0.048 0.000 0.998 84 N HN -0.433 7.902 8.380 -0.075 0.000 0.436 85 V N 2.100 121.965 119.914 -0.082 0.000 2.975 85 V HA -0.255 3.781 4.120 -0.140 0.000 0.300 85 V C -0.162 175.939 176.094 0.011 0.000 1.186 85 V CA 2.289 64.524 62.300 -0.109 0.000 1.311 85 V CB 0.447 32.115 31.823 -0.257 0.000 0.917 85 V HN -0.597 7.405 8.190 -0.123 0.114 0.512 86 T N 4.272 118.864 114.554 0.063 0.000 4.722 86 T HA 0.011 4.455 4.350 0.157 0.000 0.321 86 T C -0.989 173.846 174.700 0.225 0.000 0.886 86 T CA 0.406 62.600 62.100 0.158 0.000 0.714 86 T CB 0.156 69.114 68.868 0.150 0.000 0.929 86 T HN 0.426 8.620 8.240 -0.077 0.000 0.537 87 H N -1.086 118.142 119.070 0.262 0.000 3.064 87 H HA 0.228 4.823 4.556 0.065 0.000 0.352 87 H C -2.043 173.404 175.328 0.199 0.000 1.260 87 H CA -1.172 54.971 56.048 0.157 0.000 1.160 87 H CB 1.649 31.480 29.762 0.115 0.000 1.879 87 H HN -0.481 7.763 8.280 -0.061 0.000 0.544 88 K N 1.760 122.223 120.400 0.106 0.000 2.267 88 K HA 0.162 4.446 4.320 -0.060 0.000 0.282 88 K C 0.356 177.095 176.600 0.231 0.000 1.078 88 K CA -1.637 54.643 56.287 -0.011 0.000 0.903 88 K CB -0.823 31.549 32.500 -0.213 0.000 1.111 88 K HN 0.147 8.462 8.250 0.108 0.000 0.475 89 I N 4.436 125.196 120.570 0.316 0.000 3.055 89 I HA -0.295 4.093 4.170 0.365 0.000 0.308 89 I C -0.395 175.810 176.117 0.146 0.000 1.224 89 I CA 1.935 63.400 61.300 0.276 0.000 1.443 89 I CB 0.845 38.982 38.000 0.228 0.000 1.318 89 I HN -0.251 8.173 8.210 0.356 0.000 0.577 90 T N 1.918 116.532 114.554 0.100 0.000 2.864 90 T HA 0.275 4.652 4.350 0.046 0.000 0.289 90 T C 0.119 174.837 174.700 0.031 0.000 1.082 90 T CA -2.001 60.129 62.100 0.050 0.000 1.009 90 T CB 3.609 72.494 68.868 0.029 0.000 1.234 90 T HN -0.324 7.977 8.240 0.103 0.000 0.526 91 E N 0.141 120.351 120.200 0.017 0.000 2.160 91 E HA -0.400 3.957 4.350 0.012 0.000 0.195 91 E C 1.053 177.653 176.600 -0.001 0.000 0.991 91 E CA 3.483 59.888 56.400 0.008 0.000 0.810 91 E CB -0.611 29.091 29.700 0.004 0.000 0.742 91 E HN 0.596 8.965 8.360 0.015 0.000 0.466 92 A N -0.771 122.045 122.820 -0.006 0.000 1.935 92 A HA -0.077 4.232 4.320 -0.019 0.000 0.214 92 A C 2.116 179.682 177.584 -0.029 0.000 1.178 92 A CA 2.458 54.483 52.037 -0.019 0.000 0.640 92 A CB -0.603 18.383 19.000 -0.023 0.000 0.825 92 A HN -0.502 7.619 8.150 -0.002 0.028 0.447 93 E N 0.678 120.866 120.200 -0.020 0.000 2.077 93 E HA -0.231 4.077 4.350 -0.069 0.000 0.193 93 E C 2.429 179.007 176.600 -0.036 0.000 0.989 93 E CA 2.725 59.106 56.400 -0.032 0.000 0.800 93 E CB -0.216 29.498 29.700 0.025 0.000 0.746 93 E HN -0.589 7.674 8.360 -0.005 0.095 0.452 94 I N -0.415 120.152 120.570 -0.005 0.000 2.179 94 I HA -0.462 3.704 4.170 -0.008 0.000 0.242 94 I C 1.797 177.898 176.117 -0.027 0.000 1.088 94 I CA 4.491 65.787 61.300 -0.007 0.000 1.357 94 I CB 0.239 38.247 38.000 0.013 0.000 1.051 94 I HN 0.351 8.567 8.210 0.010 0.000 0.409 95 V N -0.278 119.621 119.914 -0.024 0.000 2.358 95 V HA -0.588 3.519 4.120 -0.022 0.000 0.246 95 V C 1.781 177.850 176.094 -0.042 0.000 1.047 95 V CA 5.035 67.319 62.300 -0.027 0.000 1.035 95 V CB -0.142 31.668 31.823 -0.021 0.000 0.658 95 V HN -0.643 7.537 8.190 -0.017 0.000 0.452 96 S N 1.372 117.039 115.700 -0.055 0.000 2.356 96 S HA -0.327 4.109 4.470 -0.057 0.000 0.223 96 S C 2.204 176.746 174.600 -0.096 0.000 1.032 96 S CA 3.720 61.877 58.200 -0.072 0.000 1.005 96 S CB -0.823 62.327 63.200 -0.084 0.000 0.867 96 S HN 0.398 8.485 8.310 -0.051 0.192 0.449 97 I N 2.293 122.783 120.570 -0.134 0.000 2.286 97 I HA -0.423 3.626 4.170 -0.202 0.000 0.245 97 I C 1.556 177.617 176.117 -0.094 0.000 1.104 97 I CA 3.601 64.794 61.300 -0.178 0.000 1.397 97 I CB -0.194 37.635 38.000 -0.286 0.000 1.072 97 I HN -0.199 7.936 8.210 -0.126 0.000 0.417 98 L N 0.572 121.757 121.223 -0.062 0.000 2.042 98 L HA -0.458 3.868 4.340 -0.024 0.000 0.210 98 L C 1.600 178.453 176.870 -0.028 0.000 1.076 98 L CA 3.734 58.554 54.840 -0.033 0.000 0.749 98 L CB -0.151 41.895 42.059 -0.022 0.000 0.893 98 L HN 0.089 8.280 8.230 -0.065 0.000 0.432 99 N N -2.063 116.616 118.700 -0.034 0.000 2.244 99 N HA -0.214 4.514 4.740 -0.020 0.000 0.183 99 N C 2.633 178.127 175.510 -0.026 0.000 1.016 99 N CA 3.419 56.453 53.050 -0.027 0.000 0.866 99 N CB -0.017 38.453 38.487 -0.029 0.000 0.980 99 N HN 0.285 8.446 8.380 -0.043 0.193 0.430 100 G N -0.304 108.473 108.800 -0.038 0.000 2.430 100 G HA2 -0.131 3.816 3.960 -0.023 0.000 0.216 100 G HA3 -0.131 3.804 3.960 -0.043 0.000 0.216 100 G C 1.010 175.900 174.900 -0.016 0.000 1.146 100 G CA 1.497 46.579 45.100 -0.031 0.000 0.793 100 G HN -0.424 7.715 8.290 -0.052 0.120 0.537 101 I N 2.393 122.953 120.570 -0.017 0.000 2.353 101 I HA -0.458 3.717 4.170 0.009 0.000 0.248 101 I C 1.114 177.232 176.117 0.002 0.000 1.119 101 I CA 3.608 64.908 61.300 -0.000 0.000 1.417 101 I CB 0.071 38.072 38.000 0.003 0.000 1.078 101 I HN 0.414 8.395 8.210 -0.029 0.212 0.421 102 A N -1.773 121.045 122.820 -0.003 0.000 2.067 102 A HA -0.248 4.072 4.320 0.001 0.000 0.219 102 A C 1.086 178.670 177.584 -0.000 0.000 1.158 102 A CA 2.901 54.938 52.037 -0.001 0.000 0.661 102 A CB -0.712 18.285 19.000 -0.005 0.000 0.801 102 A HN -0.483 7.662 8.150 -0.009 0.000 0.452 103 K N -2.807 117.592 120.400 -0.002 0.000 2.044 103 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 103 K C 1.643 178.245 176.600 0.004 0.000 1.049 103 K CA 1.781 58.068 56.287 -0.000 0.000 0.945 103 K CB -0.081 32.417 32.500 -0.002 0.000 0.724 103 K HN -0.567 7.533 8.250 -0.004 0.147 0.440 104 Q N -2.676 117.128 119.800 0.007 0.000 2.123 104 Q HA -0.132 4.214 4.340 0.010 0.000 0.196 104 Q C 0.669 176.676 176.000 0.012 0.000 0.958 104 Q CA 0.709 56.519 55.803 0.011 0.000 0.841 104 Q CB 0.920 29.668 28.738 0.017 0.000 0.915 104 Q HN -0.628 7.646 8.270 0.006 0.000 0.455 105 Q N -1.416 118.391 119.800 0.012 0.000 1.520 105 Q HA -0.429 3.961 4.340 0.012 -0.043 0.380 105 Q C -0.856 175.152 176.000 0.014 0.000 0.930 105 Q CA 1.752 57.562 55.803 0.012 0.000 0.725 105 Q CB -0.724 28.019 28.738 0.009 0.000 4.230 105 Q HN 0.464 8.626 8.270 0.011 0.115 0.635 106 N N -1.966 116.741 118.700 0.013 0.000 2.584 106 N HA 0.015 4.764 4.740 0.014 0.000 0.318 106 N C -0.662 174.855 175.510 0.011 0.000 0.669 106 N CA 0.526 53.584 53.050 0.013 0.000 1.248 106 N CB 0.703 39.199 38.487 0.015 0.000 1.659 106 N HN 0.468 8.855 8.380 0.011 0.000 1.460 107 S N -1.721 113.985 115.700 0.010 0.000 3.299 107 S HA 0.046 4.521 4.470 0.008 0.000 0.213 107 S C -0.502 174.103 174.600 0.008 0.000 0.997 107 S CA 0.338 58.543 58.200 0.009 0.000 1.189 107 S CB 1.050 64.256 63.200 0.009 0.000 1.106 107 S HN -0.348 7.969 8.310 0.011 0.000 0.403 108 Q N -0.256 119.550 119.800 0.009 0.000 2.778 108 Q HA 0.236 4.580 4.340 0.008 0.000 0.395 108 Q C -1.283 174.723 176.000 0.010 0.000 0.645 108 Q CA -0.501 55.307 55.803 0.009 0.000 0.925 108 Q CB 1.029 29.772 28.738 0.009 0.000 1.101 108 Q HN -0.461 7.815 8.270 0.010 0.000 0.445 109 N N -1.423 117.283 118.700 0.010 0.000 2.648 109 N HA 0.032 4.778 4.740 0.011 0.000 0.234 109 N C -0.723 174.795 175.510 0.014 0.000 1.034 109 N CA 0.577 53.633 53.050 0.011 0.000 1.205 109 N CB 0.483 38.975 38.487 0.009 0.000 1.573 109 N HN 0.135 8.521 8.380 0.010 0.000 0.615 110 N N -1.348 117.361 118.700 0.015 0.000 2.727 110 N HA -0.235 4.518 4.740 0.020 0.000 0.249 110 N C -1.527 173.997 175.510 0.024 0.000 1.048 110 N CA 0.388 53.450 53.050 0.020 0.000 0.714 110 N CB -0.482 38.017 38.487 0.019 0.000 0.959 110 N HN 0.109 8.497 8.380 0.013 0.000 0.544 111 S N -0.828 114.885 115.700 0.021 0.000 2.654 111 S HA 0.086 4.572 4.470 0.027 0.000 0.283 111 S C 0.599 175.214 174.600 0.024 0.000 1.180 111 S CA -0.615 57.598 58.200 0.021 0.000 1.021 111 S CB 0.831 64.038 63.200 0.012 0.000 1.018 111 S HN -0.439 7.871 8.310 0.016 0.010 0.532 112 K N 3.832 124.247 120.400 0.025 0.000 3.139 112 K HA -0.278 4.060 4.320 0.030 0.000 0.261 112 K C -1.354 175.277 176.600 0.052 0.000 0.895 112 K CA 1.457 57.755 56.287 0.019 0.000 0.664 112 K CB -0.977 31.504 32.500 -0.032 0.000 1.388 112 K HN 0.546 8.811 8.250 0.026 0.000 0.472 113 I N -3.299 117.317 120.570 0.077 0.000 4.530 113 I HA -0.053 4.166 4.170 0.082 0.000 0.318 113 I C 1.148 177.326 176.117 0.102 0.000 1.257 113 I CA 0.214 61.562 61.300 0.080 0.000 1.301 113 I CB 1.499 39.528 38.000 0.048 0.000 1.297 113 I HN 0.138 8.379 8.210 0.075 0.013 0.451 114 I N -3.681 116.949 120.570 0.100 0.000 3.176 114 I HA -0.209 3.992 4.170 0.051 0.000 0.275 114 I C -0.126 176.051 176.117 0.101 0.000 1.298 114 I CA -0.019 61.328 61.300 0.079 0.000 1.445 114 I CB -1.146 36.890 38.000 0.059 0.000 1.075 114 I HN -0.380 7.885 8.210 0.093 0.000 0.482 115 F N 3.410 123.361 119.950 0.002 0.000 2.506 115 F HA -0.227 4.301 4.527 0.002 0.000 0.353 115 F C -0.846 174.955 175.800 0.002 0.000 1.194 115 F CA 1.134 59.135 58.000 0.002 0.000 1.048 115 F CB -1.199 37.802 39.000 0.002 0.000 1.160 115 F HN -0.447 7.941 8.300 0.289 0.085 0.598 116 E N 0.000 119.997 120.200 -0.338 0.000 2.725 116 E HA 0.000 4.239 4.350 -0.185 0.000 0.291 116 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 116 E CB 0.000 29.637 29.700 -0.106 0.000 0.812 116 E HN 0.000 8.138 8.360 -0.369 0.000 0.440