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 1w8h_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 T N 2.761 117.294 114.554 -0.036 0.000 2.946 2 T HA 0.410 4.754 4.350 -0.009 0.000 0.311 2 T C -0.160 174.495 174.700 -0.074 0.000 1.063 2 T CA 0.453 62.521 62.100 -0.054 0.000 1.139 2 T CB 0.068 68.896 68.868 -0.067 0.000 0.994 2 T HN 0.521 8.761 8.240 -0.000 0.000 0.547 3 Q N 0.507 120.258 119.800 -0.082 0.000 2.421 3 Q HA 0.528 4.863 4.340 -0.009 0.000 0.280 3 Q C 0.843 176.750 176.000 -0.155 0.000 1.085 3 Q CA -0.431 55.312 55.803 -0.101 0.000 0.807 3 Q CB 2.073 30.796 28.738 -0.025 0.000 1.405 3 Q HN 0.977 9.247 8.270 -0.000 0.000 0.419 4 G N 0.050 108.695 108.800 -0.260 0.000 2.143 4 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.249 4 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.249 4 G C -0.252 174.319 174.900 -0.547 0.000 0.981 4 G CA 0.295 45.228 45.100 -0.279 0.000 0.665 4 G HN 0.323 8.613 8.290 -0.000 0.000 0.528 5 V N 0.549 119.998 119.914 -0.775 0.000 2.448 5 V HA 0.821 4.936 4.120 -0.009 0.000 0.295 5 V C -0.437 175.130 176.094 -0.878 0.000 1.025 5 V CA -0.716 61.206 62.300 -0.630 0.000 0.859 5 V CB 1.328 32.974 31.823 -0.294 0.000 0.988 5 V HN 0.247 8.437 8.190 -0.000 0.000 0.431 6 F N 1.084 121.009 119.950 -0.040 0.000 2.556 6 F HA 0.533 5.055 4.527 -0.008 0.000 0.314 6 F C 0.416 176.151 175.800 -0.109 0.000 1.106 6 F CA -0.736 57.237 58.000 -0.045 0.000 0.911 6 F CB 2.149 41.127 39.000 -0.036 0.000 1.190 6 F HN 0.249 8.549 8.300 -0.000 0.000 0.448 7 T N 4.653 119.260 114.554 0.088 0.000 2.738 7 T HA 0.522 4.867 4.350 -0.009 0.000 0.298 7 T C -0.153 174.495 174.700 -0.088 0.000 0.962 7 T CA -0.330 61.759 62.100 -0.018 0.000 0.972 7 T CB 0.178 69.046 68.868 0.000 0.000 0.928 7 T HN 0.162 8.402 8.240 -0.000 0.000 0.474 8 L N 5.555 126.607 121.223 -0.285 0.000 2.454 8 L HA 0.486 4.820 4.340 -0.009 0.000 0.256 8 L C -1.816 174.882 176.870 -0.287 0.000 1.136 8 L CA -2.243 52.276 54.840 -0.534 0.000 0.804 8 L CB -0.140 41.349 42.059 -0.949 0.000 1.181 8 L HN 0.356 8.586 8.230 -0.000 0.000 0.469 9 P HA 0.102 4.522 4.420 -0.000 0.000 0.266 9 P C -0.991 176.231 177.300 -0.129 0.000 1.195 9 P CA -0.411 62.621 63.100 -0.113 0.000 0.768 9 P CB 0.297 31.975 31.700 -0.037 0.000 0.838 10 A N 3.167 125.947 122.820 -0.067 0.000 2.483 10 A HA 0.069 4.383 4.320 -0.009 0.000 0.238 10 A C 0.863 178.426 177.584 -0.037 0.000 1.070 10 A CA -0.092 51.914 52.037 -0.051 0.000 0.770 10 A CB -0.772 18.211 19.000 -0.027 0.000 1.008 10 A HN 0.725 8.875 8.150 -0.000 0.000 0.497 11 N N -0.012 118.674 118.700 -0.024 0.000 2.727 11 N HA -0.133 4.601 4.740 -0.009 0.000 0.249 11 N C -0.491 175.020 175.510 0.001 0.000 1.048 11 N CA 1.635 54.682 53.050 -0.005 0.000 0.714 11 N CB -1.403 37.081 38.487 -0.004 0.000 0.959 11 N HN 0.691 9.071 8.380 -0.000 0.000 0.544 12 T N 0.738 115.292 114.554 -0.000 0.000 2.807 12 T HA 0.339 4.684 4.350 -0.009 0.000 0.279 12 T C 0.660 175.408 174.700 0.079 0.000 0.993 12 T CA -0.653 61.454 62.100 0.011 0.000 0.970 12 T CB 1.839 70.667 68.868 -0.066 0.000 0.950 12 T HN 0.041 8.281 8.240 -0.000 0.000 0.441 13 R N 2.322 122.862 120.500 0.066 0.000 2.491 13 R HA 0.501 4.836 4.340 -0.009 0.000 0.283 13 R C -0.510 175.885 176.300 0.159 0.000 1.072 13 R CA -0.096 56.028 56.100 0.040 0.000 1.048 13 R CB 0.300 30.600 30.300 0.000 0.000 0.983 13 R HN 0.637 8.907 8.270 -0.000 0.000 0.450 14 F N -1.832 118.120 119.950 0.003 0.000 2.626 14 F HA 0.664 5.185 4.527 -0.009 0.000 0.311 14 F C -0.158 175.683 175.800 0.068 0.000 1.088 14 F CA -1.390 56.646 58.000 0.060 0.000 0.949 14 F CB 1.112 40.120 39.000 0.013 0.000 1.322 14 F HN 0.468 8.768 8.300 -0.000 0.000 0.461 15 G N 0.722 109.667 108.800 0.242 0.000 2.367 15 G HA2 0.547 4.501 3.960 -0.009 0.000 0.314 15 G HA3 0.547 4.501 3.960 -0.009 0.000 0.314 15 G C -1.837 173.246 174.900 0.305 0.000 1.130 15 G CA -0.940 44.250 45.100 0.149 0.000 0.864 15 G HN 0.963 9.253 8.290 -0.000 0.000 0.486 16 V N 1.522 121.576 119.914 0.233 0.000 2.638 16 V HA 0.817 4.932 4.120 -0.009 0.000 0.306 16 V C -0.607 175.646 176.094 0.265 0.000 1.052 16 V CA -0.351 62.145 62.300 0.326 0.000 0.885 16 V CB 2.230 34.302 31.823 0.414 0.000 0.999 16 V HN 0.850 9.040 8.190 -0.000 0.000 0.424 17 T N 5.844 120.513 114.554 0.191 0.000 2.921 17 T HA 0.797 5.142 4.350 -0.009 0.000 0.297 17 T C -0.643 174.007 174.700 -0.084 0.000 1.013 17 T CA -0.081 61.976 62.100 -0.072 0.000 0.990 17 T CB 1.615 70.415 68.868 -0.112 0.000 1.023 17 T HN 1.136 9.376 8.240 -0.000 0.000 0.447 18 A N 2.878 125.524 122.820 -0.289 0.000 2.355 18 A HA 0.903 5.218 4.320 -0.009 0.000 0.317 18 A C -1.251 176.087 177.584 -0.411 0.000 1.094 18 A CA -0.660 51.301 52.037 -0.127 0.000 0.764 18 A CB 0.619 19.713 19.000 0.158 0.000 1.230 18 A HN 0.708 8.858 8.150 -0.000 0.000 0.448 19 F N 1.070 121.050 119.950 0.051 0.000 2.508 19 F HA 0.692 5.215 4.527 -0.008 0.000 0.325 19 F C 0.630 176.454 175.800 0.040 0.000 1.090 19 F CA -0.455 57.563 58.000 0.030 0.000 0.945 19 F CB 2.385 41.404 39.000 0.031 0.000 1.156 19 F HN 0.694 8.994 8.300 -0.000 0.000 0.463 20 A N 2.196 125.133 122.820 0.196 0.000 2.337 20 A HA 0.709 5.023 4.320 -0.009 0.000 0.329 20 A C -0.666 176.981 177.584 0.104 0.000 1.146 20 A CA -0.668 51.443 52.037 0.124 0.000 0.800 20 A CB 0.741 19.787 19.000 0.077 0.000 1.220 20 A HN 0.816 8.966 8.150 -0.000 0.000 0.472 21 N N 1.170 119.916 118.700 0.076 0.000 2.716 21 N HA 0.296 5.030 4.740 -0.009 0.000 0.245 21 N C -1.356 174.172 175.510 0.030 0.000 1.495 21 N CA 0.010 53.090 53.050 0.050 0.000 0.759 21 N CB 1.415 39.928 38.487 0.044 0.000 1.261 21 N HN 0.584 8.964 8.380 -0.000 0.000 0.515 22 S N -0.516 115.200 115.700 0.026 0.000 2.552 22 S HA 0.208 4.673 4.470 -0.009 0.000 0.272 22 S C 0.823 175.431 174.600 0.013 0.000 1.150 22 S CA -0.364 57.844 58.200 0.013 0.000 0.849 22 S CB 0.991 64.197 63.200 0.009 0.000 1.113 22 S HN 0.267 8.577 8.310 -0.000 0.000 0.458 23 S N 1.877 117.581 115.700 0.007 0.000 2.481 23 S HA 0.199 4.664 4.470 -0.009 0.000 0.231 23 S C 1.021 175.626 174.600 0.008 0.000 0.996 23 S CA 0.473 58.678 58.200 0.007 0.000 0.942 23 S CB -0.682 62.520 63.200 0.004 0.000 0.768 23 S HN 1.116 9.426 8.310 -0.000 0.000 0.520 24 G N 0.959 109.763 108.800 0.007 0.000 2.415 24 G HA2 0.453 4.408 3.960 -0.009 0.000 0.269 24 G HA3 0.453 4.408 3.960 -0.009 0.000 0.269 24 G C -0.519 174.391 174.900 0.015 0.000 1.209 24 G CA -0.533 44.572 45.100 0.008 0.000 0.835 24 G HN 0.208 8.498 8.290 -0.000 0.000 0.534 25 T N 3.109 117.672 114.554 0.016 0.000 2.817 25 T HA 0.128 4.472 4.350 -0.009 0.000 0.295 25 T C 0.299 175.016 174.700 0.028 0.000 0.958 25 T CA 0.129 62.243 62.100 0.023 0.000 1.157 25 T CB 0.579 69.459 68.868 0.020 0.000 0.898 25 T HN 0.393 8.633 8.240 -0.000 0.000 0.536 26 Q N 2.589 122.412 119.800 0.039 0.000 2.261 26 Q HA 0.355 4.690 4.340 -0.009 0.000 0.252 26 Q C -0.164 175.871 176.000 0.058 0.000 0.915 26 Q CA -0.128 55.705 55.803 0.050 0.000 0.915 26 Q CB 1.404 30.181 28.738 0.065 0.000 1.204 26 Q HN 0.522 8.792 8.270 -0.000 0.000 0.421 27 T N 1.717 116.303 114.554 0.054 0.000 2.815 27 T HA 0.429 4.773 4.350 -0.009 0.000 0.289 27 T C -0.376 174.357 174.700 0.056 0.000 1.000 27 T CA -0.449 61.683 62.100 0.054 0.000 0.958 27 T CB 1.044 69.932 68.868 0.033 0.000 0.944 27 T HN 0.214 8.454 8.240 -0.000 0.000 0.442 28 V N 5.242 125.199 119.914 0.072 0.000 2.384 28 V HA 0.445 4.560 4.120 -0.009 0.000 0.287 28 V C -0.114 175.951 176.094 -0.049 0.000 1.020 28 V CA -0.981 61.352 62.300 0.055 0.000 0.850 28 V CB 1.305 33.217 31.823 0.149 0.000 0.987 28 V HN 0.756 8.946 8.190 -0.000 0.000 0.436 29 N N 3.182 121.855 118.700 -0.045 0.000 2.362 29 N HA 0.577 5.312 4.740 -0.009 0.000 0.298 29 N C -1.002 174.465 175.510 -0.072 0.000 1.048 29 N CA -0.315 52.682 53.050 -0.088 0.000 0.858 29 N CB 2.576 41.034 38.487 -0.048 0.000 1.218 29 N HN 0.379 8.759 8.380 -0.000 0.000 0.488 30 V N 3.182 123.028 119.914 -0.115 0.000 2.378 30 V HA 0.407 4.521 4.120 -0.009 0.000 0.288 30 V C -0.283 175.804 176.094 -0.013 0.000 1.016 30 V CA -0.748 61.530 62.300 -0.037 0.000 0.840 30 V CB 1.258 33.055 31.823 -0.043 0.000 0.994 30 V HN 0.407 8.597 8.190 -0.000 0.000 0.431 31 L N 5.662 126.895 121.223 0.017 0.000 2.309 31 L HA 0.665 5.000 4.340 -0.009 0.000 0.282 31 L C -0.157 176.737 176.870 0.040 0.000 1.036 31 L CA -0.169 54.679 54.840 0.014 0.000 0.806 31 L CB 1.906 43.964 42.059 -0.000 0.000 1.220 31 L HN 0.397 8.627 8.230 -0.000 0.000 0.429 32 V N 2.774 122.711 119.914 0.039 0.000 2.487 32 V HA 0.371 4.486 4.120 -0.009 0.000 0.298 32 V C 0.245 176.349 176.094 0.017 0.000 1.028 32 V CA -0.895 61.435 62.300 0.049 0.000 0.860 32 V CB 1.520 33.400 31.823 0.094 0.000 0.991 32 V HN 0.836 9.026 8.190 -0.000 0.000 0.427 33 N N 4.848 123.550 118.700 0.003 0.000 2.699 33 N HA -0.238 4.496 4.740 -0.009 0.000 0.256 33 N C 0.644 176.150 175.510 -0.007 0.000 0.993 33 N CA 1.140 54.186 53.050 -0.007 0.000 0.759 33 N CB -0.959 37.526 38.487 -0.005 0.000 0.906 33 N HN 0.894 9.274 8.380 -0.000 0.000 0.541 34 N N -2.082 116.613 118.700 -0.009 0.000 2.741 34 N HA -0.260 4.475 4.740 -0.009 0.000 0.251 34 N C -0.532 174.973 175.510 -0.009 0.000 1.112 34 N CA 1.630 54.673 53.050 -0.011 0.000 0.750 34 N CB -1.192 37.287 38.487 -0.014 0.000 1.119 34 N HN 0.964 9.344 8.380 -0.000 0.000 0.561 35 E N -1.288 118.909 120.200 -0.006 0.000 2.317 35 E HA 0.439 4.783 4.350 -0.009 0.000 0.270 35 E C -0.957 175.637 176.600 -0.010 0.000 0.885 35 E CA -0.737 55.657 56.400 -0.009 0.000 0.760 35 E CB 1.211 30.906 29.700 -0.008 0.000 1.227 35 E HN -0.071 8.289 8.360 -0.000 0.000 0.434 36 T N 1.898 116.441 114.554 -0.018 0.000 2.829 36 T HA 0.250 4.594 4.350 -0.009 0.000 0.293 36 T C 0.626 175.306 174.700 -0.033 0.000 0.970 36 T CA 0.551 62.633 62.100 -0.029 0.000 1.168 36 T CB 0.921 69.768 68.868 -0.035 0.000 0.911 36 T HN 0.620 8.860 8.240 -0.000 0.000 0.535 37 A N 2.660 125.455 122.820 -0.040 0.000 2.192 37 A HA 0.741 5.055 4.320 -0.009 0.000 0.208 37 A C 0.931 178.464 177.584 -0.086 0.000 1.220 37 A CA 0.368 52.378 52.037 -0.044 0.000 0.900 37 A CB 0.472 19.463 19.000 -0.016 0.000 0.937 37 A HN 0.982 9.132 8.150 -0.000 0.000 0.487 38 A N -1.421 121.314 122.820 -0.142 0.000 2.604 38 A HA 0.655 4.970 4.320 -0.009 0.000 0.295 38 A C -0.847 176.524 177.584 -0.355 0.000 1.067 38 A CA -0.240 51.642 52.037 -0.258 0.000 0.683 38 A CB 0.795 19.569 19.000 -0.376 0.000 1.281 38 A HN 0.144 8.294 8.150 -0.000 0.000 0.407 39 T N 1.585 115.925 114.554 -0.357 0.000 2.921 39 T HA 0.684 5.029 4.350 -0.009 0.000 0.297 39 T C -1.388 173.217 174.700 -0.158 0.000 1.013 39 T CA -0.084 61.852 62.100 -0.274 0.000 0.990 39 T CB 0.485 69.296 68.868 -0.095 0.000 1.023 39 T HN 0.390 8.630 8.240 -0.000 0.000 0.447 40 F N 1.212 121.166 119.950 0.006 0.000 2.561 40 F HA 0.851 5.372 4.527 -0.010 0.000 0.321 40 F C 0.582 176.383 175.800 0.001 0.000 1.065 40 F CA -1.275 56.723 58.000 -0.004 0.000 0.934 40 F CB 2.147 41.140 39.000 -0.012 0.000 1.215 40 F HN 0.495 8.795 8.300 -0.000 0.000 0.471 41 S N 0.013 115.829 115.700 0.195 0.000 2.537 41 S HA 0.884 5.348 4.470 -0.009 0.000 0.270 41 S C -0.722 173.916 174.600 0.064 0.000 1.142 41 S CA 0.053 58.316 58.200 0.105 0.000 0.870 41 S CB 1.707 64.951 63.200 0.073 0.000 1.112 41 S HN 1.324 9.634 8.310 -0.000 0.000 0.466 42 G N 1.754 110.583 108.800 0.048 0.000 2.342 42 G HA2 0.492 4.447 3.960 -0.009 0.000 0.297 42 G HA3 0.492 4.447 3.960 -0.009 0.000 0.297 42 G C -2.349 172.569 174.900 0.030 0.000 1.313 42 G CA -0.356 44.761 45.100 0.029 0.000 0.830 42 G HN 0.643 8.933 8.290 -0.000 0.000 0.506 43 Q N 0.170 119.984 119.800 0.024 0.000 2.309 43 Q HA 0.615 4.950 4.340 -0.009 0.000 0.254 43 Q C -1.572 174.442 176.000 0.023 0.000 0.938 43 Q CA -0.488 55.330 55.803 0.024 0.000 0.789 43 Q CB 1.606 30.356 28.738 0.019 0.000 1.313 43 Q HN 0.920 9.190 8.270 -0.000 0.000 0.438 44 S N 1.514 117.232 115.700 0.030 0.000 2.541 44 S HA 0.555 5.020 4.470 -0.009 0.000 0.271 44 S C -0.081 174.540 174.600 0.034 0.000 1.133 44 S CA -0.009 58.210 58.200 0.032 0.000 0.876 44 S CB 1.423 64.647 63.200 0.040 0.000 1.105 44 S HN 0.586 8.896 8.310 -0.000 0.000 0.470 45 T N 0.607 115.178 114.554 0.028 0.000 3.215 45 T HA 0.356 4.700 4.350 -0.009 0.000 0.271 45 T C 0.176 174.892 174.700 0.027 0.000 1.012 45 T CA -0.280 61.836 62.100 0.026 0.000 0.899 45 T CB -0.533 68.345 68.868 0.017 0.000 1.089 45 T HN 0.420 8.660 8.240 -0.000 0.000 0.552 46 N N 1.810 120.532 118.700 0.036 0.000 2.536 46 N HA 0.208 4.942 4.740 -0.009 0.000 0.286 46 N C 0.038 175.582 175.510 0.057 0.000 1.577 46 N CA -0.324 52.748 53.050 0.035 0.000 0.883 46 N CB -0.429 38.074 38.487 0.027 0.000 1.390 46 N HN 0.400 8.780 8.380 -0.000 0.000 0.491 47 N N -0.298 118.451 118.700 0.082 0.000 2.815 47 N HA -0.187 4.548 4.740 -0.009 0.000 0.249 47 N C -0.560 175.077 175.510 0.212 0.000 1.114 47 N CA 0.508 53.647 53.050 0.148 0.000 0.717 47 N CB -0.857 37.681 38.487 0.085 0.000 1.074 47 N HN 0.389 8.769 8.380 -0.000 0.000 0.555 48 A N 0.241 123.136 122.820 0.125 0.000 2.531 48 A HA 0.288 4.603 4.320 -0.009 0.000 0.236 48 A C 0.858 178.461 177.584 0.032 0.000 1.062 48 A CA 0.183 52.264 52.037 0.074 0.000 0.760 48 A CB 0.556 19.573 19.000 0.028 0.000 0.995 48 A HN 0.211 8.361 8.150 -0.000 0.000 0.501 49 V N 5.020 124.891 119.914 -0.072 0.000 2.313 49 V HA 0.054 4.168 4.120 -0.009 0.000 0.252 49 V C 1.359 177.291 176.094 -0.271 0.000 1.112 49 V CA 0.605 62.720 62.300 -0.309 0.000 0.984 49 V CB -0.626 31.011 31.823 -0.310 0.000 1.157 49 V HN 0.815 9.005 8.190 -0.000 0.000 0.493 50 I N 1.210 121.629 120.570 -0.253 0.000 2.830 50 I HA 0.421 4.586 4.170 -0.009 0.000 0.263 50 I C 0.922 176.841 176.117 -0.330 0.000 1.230 50 I CA 0.830 62.020 61.300 -0.184 0.000 1.480 50 I CB 0.033 37.995 38.000 -0.064 0.000 1.095 50 I HN 0.551 8.761 8.210 -0.000 0.000 0.455 51 G N -0.386 108.020 108.800 -0.656 0.000 2.667 51 G HA2 0.512 4.466 3.960 -0.009 0.000 0.294 51 G HA3 0.512 4.466 3.960 -0.009 0.000 0.294 51 G C -1.451 172.679 174.900 -1.283 0.000 1.467 51 G CA -0.204 44.151 45.100 -1.241 0.000 0.852 51 G HN 0.014 8.304 8.290 -0.000 0.000 0.521 52 T N -0.605 113.397 114.554 -0.920 0.000 3.041 52 T HA 0.693 5.038 4.350 -0.009 0.000 0.321 52 T C -1.320 173.295 174.700 -0.141 0.000 1.184 52 T CA -0.398 61.442 62.100 -0.434 0.000 1.050 52 T CB 1.848 70.552 68.868 -0.273 0.000 1.159 52 T HN 0.873 9.113 8.240 -0.000 0.000 0.469 53 Q N 2.635 122.472 119.800 0.062 0.000 2.472 53 Q HA 0.644 4.979 4.340 -0.009 0.000 0.281 53 Q C -1.919 174.076 176.000 -0.009 0.000 0.997 53 Q CA -0.776 55.080 55.803 0.088 0.000 0.828 53 Q CB 2.195 31.078 28.738 0.243 0.000 1.443 53 Q HN 0.550 8.820 8.270 -0.000 0.000 0.390 54 V N 4.229 124.098 119.914 -0.076 0.000 2.407 54 V HA 0.502 4.616 4.120 -0.009 0.000 0.278 54 V C -0.168 175.754 176.094 -0.287 0.000 1.037 54 V CA -0.279 61.912 62.300 -0.180 0.000 0.900 54 V CB 0.994 32.749 31.823 -0.114 0.000 0.983 54 V HN 0.652 8.842 8.190 -0.000 0.000 0.459 55 L N 3.616 124.475 121.223 -0.606 0.000 2.283 55 L HA 0.641 4.975 4.340 -0.009 0.000 0.259 55 L C -0.226 176.296 176.870 -0.580 0.000 1.027 55 L CA -0.770 53.697 54.840 -0.622 0.000 0.828 55 L CB 2.175 43.772 42.059 -0.769 0.000 1.380 55 L HN 0.531 8.761 8.230 -0.000 0.000 0.425 56 N N -0.377 118.185 118.700 -0.231 0.000 2.372 56 N HA 0.131 4.865 4.740 -0.009 0.000 0.291 56 N C 0.505 176.114 175.510 0.164 0.000 1.024 56 N CA -0.113 52.923 53.050 -0.022 0.000 0.873 56 N CB 2.056 40.530 38.487 -0.022 0.000 1.206 56 N HN 0.677 9.057 8.380 -0.000 0.000 0.486 57 S N 1.798 117.651 115.700 0.255 0.000 2.515 57 S HA 0.132 4.597 4.470 -0.009 0.000 0.231 57 S C 1.141 175.771 174.600 0.050 0.000 0.987 57 S CA 0.545 58.851 58.200 0.176 0.000 0.936 57 S CB -0.614 62.554 63.200 -0.053 0.000 0.766 57 S HN 1.021 9.331 8.310 -0.000 0.000 0.528 58 G N 1.240 110.061 108.800 0.035 0.000 2.750 58 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.228 58 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.228 58 G C 0.652 175.548 174.900 -0.007 0.000 1.367 58 G CA 0.357 45.464 45.100 0.011 0.000 0.871 58 G HN 1.191 9.481 8.290 -0.000 0.000 0.560 59 S N -1.082 114.613 115.700 -0.008 0.000 2.423 59 S HA -0.030 4.435 4.470 -0.009 0.000 0.231 59 S C 2.466 177.055 174.600 -0.018 0.000 1.014 59 S CA 2.193 60.385 58.200 -0.012 0.000 0.965 59 S CB -0.337 62.858 63.200 -0.009 0.000 0.785 59 S HN 2.228 10.538 8.310 -0.000 0.000 0.495 60 S N 0.358 116.045 115.700 -0.021 0.000 2.478 60 S HA 0.416 4.881 4.470 -0.009 0.000 0.222 60 S C 1.836 176.410 174.600 -0.045 0.000 1.008 60 S CA 0.660 58.843 58.200 -0.028 0.000 0.928 60 S CB -0.761 62.425 63.200 -0.024 0.000 0.781 60 S HN 1.464 9.774 8.310 -0.000 0.000 0.518 61 G N 1.519 110.284 108.800 -0.059 0.000 2.184 61 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.264 61 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.264 61 G C 0.002 174.826 174.900 -0.126 0.000 0.975 61 G CA 0.555 45.588 45.100 -0.111 0.000 0.642 61 G HN 0.759 9.049 8.290 -0.000 0.000 0.536 62 K N 0.620 120.973 120.400 -0.078 0.000 2.312 62 K HA 0.519 4.833 4.320 -0.009 0.000 0.287 62 K C -0.336 176.223 176.600 -0.068 0.000 1.062 62 K CA -0.393 55.853 56.287 -0.069 0.000 0.934 62 K CB 0.745 33.218 32.500 -0.046 0.000 1.027 62 K HN 0.044 8.294 8.250 -0.000 0.000 0.478 63 V N 4.840 124.706 119.914 -0.078 0.000 2.540 63 V HA 0.283 4.397 4.120 -0.009 0.000 0.302 63 V C -0.640 175.463 176.094 0.015 0.000 1.035 63 V CA -0.793 61.480 62.300 -0.045 0.000 0.873 63 V CB 1.553 33.252 31.823 -0.206 0.000 0.992 63 V HN 0.823 9.013 8.190 -0.000 0.000 0.428 64 Q N 3.046 122.860 119.800 0.023 0.000 2.356 64 Q HA 0.737 5.071 4.340 -0.009 0.000 0.270 64 Q C -1.932 174.098 176.000 0.050 0.000 1.058 64 Q CA -0.518 55.284 55.803 -0.001 0.000 0.802 64 Q CB 2.531 31.247 28.738 -0.037 0.000 1.303 64 Q HN 0.568 8.838 8.270 -0.000 0.000 0.444 65 V N 3.880 123.835 119.914 0.068 0.000 2.417 65 V HA 0.423 4.537 4.120 -0.009 0.000 0.291 65 V C -0.554 175.574 176.094 0.056 0.000 1.024 65 V CA -0.516 61.844 62.300 0.099 0.000 0.861 65 V CB 1.609 33.550 31.823 0.196 0.000 0.985 65 V HN 0.810 9.000 8.190 -0.000 0.000 0.436 66 Q N 2.897 122.722 119.800 0.042 0.000 2.394 66 Q HA 0.792 5.127 4.340 -0.009 0.000 0.273 66 Q C -1.612 174.414 176.000 0.042 0.000 1.089 66 Q CA -0.801 55.022 55.803 0.033 0.000 0.812 66 Q CB 3.186 31.931 28.738 0.013 0.000 1.353 66 Q HN 0.539 8.809 8.270 -0.000 0.000 0.438 67 V N 1.285 121.227 119.914 0.046 0.000 2.638 67 V HA 0.605 4.719 4.120 -0.009 0.000 0.306 67 V C -0.646 175.468 176.094 0.033 0.000 1.052 67 V CA -0.594 61.736 62.300 0.049 0.000 0.885 67 V CB 1.850 33.713 31.823 0.067 0.000 0.999 67 V HN 0.927 9.117 8.190 -0.000 0.000 0.424 68 S N 3.053 118.770 115.700 0.029 0.000 2.599 68 S HA 0.914 5.379 4.470 -0.009 0.000 0.287 68 S C -1.193 173.419 174.600 0.020 0.000 1.105 68 S CA -0.833 57.379 58.200 0.020 0.000 0.899 68 S CB 2.245 65.453 63.200 0.014 0.000 1.100 68 S HN 0.502 8.812 8.310 -0.000 0.000 0.482 69 V N 1.842 121.763 119.914 0.013 0.000 2.569 69 V HA 0.478 4.593 4.120 -0.009 0.000 0.301 69 V C -0.251 175.848 176.094 0.007 0.000 1.044 69 V CA -0.844 61.462 62.300 0.011 0.000 0.874 69 V CB 0.733 32.559 31.823 0.006 0.000 1.002 69 V HN 1.100 9.290 8.190 -0.000 0.000 0.424 70 N N 3.631 122.337 118.700 0.009 0.000 2.710 70 N HA -0.220 4.515 4.740 -0.009 0.000 0.249 70 N C 1.149 176.662 175.510 0.005 0.000 1.059 70 N CA 1.405 54.459 53.050 0.007 0.000 0.720 70 N CB -0.739 37.751 38.487 0.005 0.000 0.983 70 N HN 1.533 9.913 8.380 -0.000 0.000 0.544 71 G N -1.287 107.517 108.800 0.007 0.000 2.184 71 G HA2 -0.380 3.574 3.960 -0.009 0.000 0.264 71 G HA3 -0.380 3.574 3.960 -0.009 0.000 0.264 71 G C 0.064 174.967 174.900 0.005 0.000 0.975 71 G CA 0.503 45.606 45.100 0.005 0.000 0.642 71 G HN 0.506 8.796 8.290 -0.000 0.000 0.536 72 R N 0.828 121.330 120.500 0.004 0.000 2.294 72 R HA 0.456 4.791 4.340 -0.009 0.000 0.319 72 R C -2.668 173.635 176.300 0.005 0.000 0.984 72 R CA -1.897 54.205 56.100 0.003 0.000 0.861 72 R CB 1.304 31.605 30.300 0.001 0.000 1.104 72 R HN 0.071 8.341 8.270 -0.000 0.000 0.451 73 P HA 0.028 4.448 4.420 -0.000 0.000 0.267 73 P C -0.658 176.649 177.300 0.011 0.000 1.205 73 P CA 0.177 63.284 63.100 0.011 0.000 0.765 73 P CB 0.870 32.577 31.700 0.011 0.000 0.828 74 S N 1.559 117.268 115.700 0.014 0.000 2.601 74 S HA 0.137 4.601 4.470 -0.009 0.000 0.271 74 S C 0.012 174.632 174.600 0.033 0.000 1.305 74 S CA -0.313 57.892 58.200 0.008 0.000 1.022 74 S CB 0.208 63.412 63.200 0.007 0.000 0.940 74 S HN 0.460 8.770 8.310 -0.000 0.000 0.525 75 D N 1.557 121.979 120.400 0.036 0.000 2.348 75 D HA 0.287 4.921 4.640 -0.009 0.000 0.253 75 D C -0.664 175.759 176.300 0.206 0.000 1.161 75 D CA 0.068 54.137 54.000 0.115 0.000 0.876 75 D CB 0.284 41.182 40.800 0.163 0.000 1.160 75 D HN 0.278 8.648 8.370 -0.000 0.000 0.459 76 L N 3.208 124.536 121.223 0.176 0.000 2.334 76 L HA 0.672 5.007 4.340 -0.009 0.000 0.272 76 L C -0.359 176.601 176.870 0.150 0.000 1.020 76 L CA -1.209 53.737 54.840 0.177 0.000 0.812 76 L CB 1.843 43.963 42.059 0.102 0.000 1.264 76 L HN 0.174 8.404 8.230 -0.000 0.000 0.439 77 V N 1.342 121.339 119.914 0.138 0.000 2.841 77 V HA 0.796 4.911 4.120 -0.009 0.000 0.310 77 V C -0.775 175.376 176.094 0.094 0.000 1.090 77 V CA -0.011 62.315 62.300 0.043 0.000 0.930 77 V CB 2.368 34.133 31.823 -0.098 0.000 1.014 77 V HN 0.979 9.169 8.190 -0.000 0.000 0.425 78 S N 4.320 120.074 115.700 0.090 0.000 2.588 78 S HA 1.026 5.490 4.470 -0.009 0.000 0.269 78 S C -0.737 173.973 174.600 0.183 0.000 1.157 78 S CA -0.144 58.169 58.200 0.188 0.000 0.824 78 S CB 1.836 65.178 63.200 0.237 0.000 1.126 78 S HN 2.326 10.636 8.310 -0.000 0.000 0.464 79 A N 0.478 123.465 122.820 0.277 0.000 2.566 79 A HA 0.782 5.096 4.320 -0.009 0.000 0.290 79 A C -1.776 175.956 177.584 0.247 0.000 1.071 79 A CA -0.682 51.495 52.037 0.233 0.000 0.658 79 A CB 1.370 20.436 19.000 0.110 0.000 1.285 79 A HN 0.999 9.149 8.150 -0.000 0.000 0.427 80 Q N 0.270 120.185 119.800 0.191 0.000 2.365 80 Q HA 0.699 5.033 4.340 -0.009 0.000 0.269 80 Q C -1.999 174.037 176.000 0.061 0.000 1.061 80 Q CA -0.668 55.198 55.803 0.104 0.000 0.816 80 Q CB 2.253 31.091 28.738 0.167 0.000 1.325 80 Q HN 1.220 9.490 8.270 -0.000 0.000 0.446 81 V N 5.460 125.393 119.914 0.033 0.000 2.789 81 V HA 0.609 4.723 4.120 -0.009 0.000 0.311 81 V C -1.380 174.727 176.094 0.022 0.000 1.073 81 V CA -0.622 61.695 62.300 0.027 0.000 0.921 81 V CB 1.943 33.770 31.823 0.007 0.000 1.009 81 V HN 0.805 8.995 8.190 -0.000 0.000 0.426 82 I N 6.985 127.553 120.570 -0.003 0.000 2.418 82 I HA 0.462 4.627 4.170 -0.009 0.000 0.287 82 I C -0.701 175.414 176.117 -0.003 0.000 1.008 82 I CA -0.546 60.730 61.300 -0.041 0.000 1.104 82 I CB 1.773 39.736 38.000 -0.061 0.000 1.264 82 I HN 0.347 8.557 8.210 -0.000 0.000 0.438 83 L N 4.814 126.046 121.223 0.014 0.000 2.309 83 L HA 0.344 4.679 4.340 -0.009 0.000 0.282 83 L C 1.128 177.995 176.870 -0.005 0.000 1.036 83 L CA -0.514 54.339 54.840 0.021 0.000 0.806 83 L CB 1.542 43.644 42.059 0.071 0.000 1.220 83 L HN 0.731 8.961 8.230 -0.000 0.000 0.429 84 T N 2.286 116.838 114.554 -0.004 0.000 3.799 84 T HA -0.270 4.074 4.350 -0.009 0.000 0.358 84 T C 0.932 175.623 174.700 -0.015 0.000 0.759 84 T CA 1.241 63.337 62.100 -0.008 0.000 1.869 84 T CB -1.250 67.616 68.868 -0.005 0.000 1.837 84 T HN 0.893 9.133 8.240 -0.000 0.000 0.762 85 N N -0.604 118.086 118.700 -0.018 0.000 2.725 85 N HA -0.204 4.531 4.740 -0.009 0.000 0.249 85 N C 0.258 175.751 175.510 -0.028 0.000 1.103 85 N CA 2.202 55.242 53.050 -0.018 0.000 0.707 85 N CB -0.676 37.808 38.487 -0.006 0.000 1.043 85 N HN 0.914 9.294 8.380 -0.000 0.000 0.553 86 E N -1.358 118.809 120.200 -0.055 0.000 3.027 86 E HA 0.266 4.610 4.350 -0.009 0.000 0.221 86 E C -0.765 175.739 176.600 -0.160 0.000 1.070 86 E CA -0.032 56.324 56.400 -0.073 0.000 1.705 86 E CB -0.109 29.563 29.700 -0.047 0.000 1.998 86 E HN 0.196 8.556 8.360 -0.000 0.000 0.976 87 L N 2.846 123.962 121.223 -0.179 0.000 2.257 87 L HA 0.526 4.860 4.340 -0.009 0.000 0.290 87 L C -1.190 175.413 176.870 -0.445 0.000 1.044 87 L CA -0.197 54.462 54.840 -0.302 0.000 0.810 87 L CB 0.906 42.865 42.059 -0.167 0.000 1.193 87 L HN 0.082 8.312 8.230 -0.000 0.000 0.425 88 N N 5.343 123.535 118.700 -0.847 0.000 2.399 88 N HA 0.439 5.174 4.740 -0.009 0.000 0.295 88 N C -1.463 173.380 175.510 -1.111 0.000 1.048 88 N CA -0.215 52.185 53.050 -1.083 0.000 0.886 88 N CB 1.444 38.584 38.487 -2.245 0.000 1.185 88 N HN 0.353 8.733 8.380 -0.000 0.000 0.487 89 F N 0.673 120.327 119.950 -0.493 0.000 2.518 89 F HA 0.508 5.029 4.527 -0.010 0.000 0.323 89 F C 0.148 175.785 175.800 -0.272 0.000 1.129 89 F CA -0.953 56.872 58.000 -0.292 0.000 0.920 89 F CB 1.704 40.605 39.000 -0.165 0.000 1.160 89 F HN 0.343 8.643 8.300 -0.000 0.000 0.440 90 A N 5.003 127.757 122.820 -0.111 0.000 2.303 90 A HA 0.881 5.196 4.320 -0.009 0.000 0.320 90 A C -1.146 176.295 177.584 -0.238 0.000 1.192 90 A CA -0.566 51.198 52.037 -0.455 0.000 0.821 90 A CB 0.630 18.883 19.000 -1.245 0.000 1.188 90 A HN 0.799 8.949 8.150 -0.000 0.000 0.492 91 L N 2.802 123.989 121.223 -0.060 0.000 2.362 91 L HA 0.707 5.041 4.340 -0.009 0.000 0.275 91 L C -0.897 176.110 176.870 0.228 0.000 0.998 91 L CA -0.935 53.966 54.840 0.102 0.000 0.820 91 L CB 2.033 44.139 42.059 0.077 0.000 1.270 91 L HN 0.403 8.633 8.230 -0.000 0.000 0.415 92 V N 1.272 121.326 119.914 0.233 0.000 2.638 92 V HA 0.768 4.883 4.120 -0.009 0.000 0.306 92 V C 0.254 176.469 176.094 0.202 0.000 1.052 92 V CA -0.481 61.970 62.300 0.253 0.000 0.885 92 V CB 1.857 33.854 31.823 0.289 0.000 0.999 92 V HN 0.878 9.068 8.190 -0.000 0.000 0.424 93 G N 2.166 111.082 108.800 0.192 0.000 2.489 93 G HA2 0.821 4.775 3.960 -0.009 0.000 0.327 93 G HA3 0.821 4.775 3.960 -0.009 0.000 0.327 93 G C -0.628 174.425 174.900 0.256 0.000 1.189 93 G CA -0.333 44.894 45.100 0.212 0.000 0.962 93 G HN 1.054 9.344 8.290 -0.000 0.000 0.486 94 S N -0.774 115.060 115.700 0.223 0.000 2.541 94 S HA 0.649 5.113 4.470 -0.009 0.000 0.271 94 S C -1.495 173.050 174.600 -0.092 0.000 1.133 94 S CA -0.865 57.416 58.200 0.135 0.000 0.876 94 S CB 2.539 65.797 63.200 0.097 0.000 1.105 94 S HN 0.653 8.963 8.310 -0.000 0.000 0.470 95 E N 0.908 120.922 120.200 -0.310 0.000 2.199 95 E HA 0.480 4.825 4.350 -0.009 0.000 0.265 95 E C -0.723 175.730 176.600 -0.245 0.000 0.882 95 E CA -0.580 55.498 56.400 -0.537 0.000 0.759 95 E CB 1.427 30.380 29.700 -1.245 0.000 1.148 95 E HN 0.709 9.069 8.360 -0.000 0.000 0.412 96 D N 2.411 122.713 120.400 -0.164 0.000 2.431 96 D HA 0.261 4.896 4.640 -0.009 0.000 0.213 96 D C 0.630 176.885 176.300 -0.074 0.000 1.130 96 D CA 0.048 53.997 54.000 -0.086 0.000 0.834 96 D CB 0.482 41.254 40.800 -0.047 0.000 0.985 96 D HN 0.397 8.767 8.370 -0.000 0.000 0.504 97 G N -0.364 108.376 108.800 -0.100 0.000 3.039 97 G HA2 0.401 4.355 3.960 -0.009 0.000 0.202 97 G HA3 0.401 4.355 3.960 -0.009 0.000 0.202 97 G C 0.279 175.139 174.900 -0.067 0.000 1.151 97 G CA 0.070 45.130 45.100 -0.066 0.000 0.836 97 G HN 0.113 8.403 8.290 -0.000 0.000 0.598 98 T N -1.944 112.582 114.554 -0.045 0.000 3.043 98 T HA 0.156 4.501 4.350 -0.009 0.000 0.272 98 T C 0.972 175.662 174.700 -0.015 0.000 0.990 98 T CA 1.087 63.171 62.100 -0.026 0.000 0.897 98 T CB 0.483 69.345 68.868 -0.010 0.000 1.111 98 T HN 0.413 8.653 8.240 -0.000 0.000 0.529 99 D N 1.481 121.866 120.400 -0.026 0.000 2.348 99 D HA -0.010 4.624 4.640 -0.009 0.000 0.211 99 D C 0.331 176.642 176.300 0.018 0.000 0.998 99 D CA -0.073 53.925 54.000 -0.004 0.000 0.873 99 D CB -0.711 40.085 40.800 -0.006 0.000 0.925 99 D HN 0.206 8.576 8.370 -0.000 0.000 0.524 100 N N 1.534 120.231 118.700 -0.005 0.000 2.727 100 N HA -0.167 4.568 4.740 -0.009 0.000 0.249 100 N C 0.096 175.723 175.510 0.195 0.000 1.048 100 N CA 1.196 54.307 53.050 0.101 0.000 0.714 100 N CB -1.493 37.132 38.487 0.230 0.000 0.959 100 N HN 0.625 9.005 8.380 -0.000 0.000 0.544 101 D N -1.446 118.995 120.400 0.068 0.000 2.323 101 D HA -0.115 4.520 4.640 -0.009 0.000 0.209 101 D C 0.703 177.109 176.300 0.178 0.000 0.973 101 D CA 0.296 54.358 54.000 0.105 0.000 0.874 101 D CB -0.354 40.472 40.800 0.043 0.000 0.930 101 D HN 0.501 8.871 8.370 -0.000 0.000 0.521 102 Y N 0.267 120.579 120.300 0.020 0.000 4.324 102 Y HA -0.288 4.257 4.550 -0.008 0.000 0.224 102 Y C 0.690 176.610 175.900 0.034 0.000 1.113 102 Y CA 0.834 58.951 58.100 0.028 0.000 1.887 102 Y CB -2.427 36.048 38.460 0.025 0.000 1.602 102 Y HN 0.369 8.649 8.280 -0.000 0.000 0.654 103 N N -1.758 116.989 118.700 0.078 0.000 2.204 103 N HA 0.051 4.786 4.740 -0.009 0.000 0.219 103 N C 0.689 176.234 175.510 0.058 0.000 1.151 103 N CA 0.624 53.716 53.050 0.071 0.000 0.867 103 N CB 0.168 38.684 38.487 0.048 0.000 1.043 103 N HN 0.247 8.627 8.380 -0.000 0.000 0.516 104 D N 0.976 121.392 120.400 0.026 0.000 2.117 104 D HA 0.010 4.644 4.640 -0.009 0.000 0.198 104 D C 0.179 176.515 176.300 0.060 0.000 0.982 104 D CA 1.118 55.130 54.000 0.021 0.000 0.828 104 D CB 0.160 40.945 40.800 -0.025 0.000 0.967 104 D HN 0.474 8.844 8.370 -0.000 0.000 0.464 105 A N 0.526 123.396 122.820 0.083 0.000 2.359 105 A HA 0.540 4.855 4.320 -0.009 0.000 0.303 105 A C -0.779 176.905 177.584 0.167 0.000 1.066 105 A CA -0.547 51.569 52.037 0.131 0.000 0.730 105 A CB 1.973 21.047 19.000 0.124 0.000 1.211 105 A HN -0.080 8.070 8.150 -0.000 0.000 0.439 106 V N 2.884 122.934 119.914 0.226 0.000 2.459 106 V HA 0.554 4.669 4.120 -0.009 0.000 0.295 106 V C -0.415 175.892 176.094 0.355 0.000 1.029 106 V CA -0.437 62.015 62.300 0.253 0.000 0.874 106 V CB 1.571 33.510 31.823 0.193 0.000 0.985 106 V HN 0.676 8.866 8.190 -0.000 0.000 0.438 107 V N 5.357 125.450 119.914 0.299 0.000 2.540 107 V HA 0.555 4.669 4.120 -0.009 0.000 0.302 107 V C -0.454 175.814 176.094 0.290 0.000 1.035 107 V CA -0.641 61.843 62.300 0.308 0.000 0.873 107 V CB 2.140 34.126 31.823 0.271 0.000 0.992 107 V HN 0.577 8.767 8.190 -0.000 0.000 0.428 108 V N 6.081 126.185 119.914 0.317 0.000 2.409 108 V HA 0.542 4.657 4.120 -0.009 0.000 0.291 108 V C -0.319 175.927 176.094 0.252 0.000 1.020 108 V CA -0.376 62.093 62.300 0.282 0.000 0.848 108 V CB 1.776 33.811 31.823 0.352 0.000 0.990 108 V HN 0.694 8.884 8.190 -0.000 0.000 0.430 109 I N 6.192 126.877 120.570 0.191 0.000 2.441 109 I HA 0.533 4.697 4.170 -0.009 0.000 0.295 109 I C -0.443 175.797 176.117 0.205 0.000 0.994 109 I CA -0.355 61.081 61.300 0.227 0.000 1.144 109 I CB 1.810 39.876 38.000 0.110 0.000 1.314 109 I HN 0.779 8.989 8.210 -0.000 0.000 0.445 110 N N 6.342 125.191 118.700 0.248 0.000 2.235 110 N HA 0.527 5.261 4.740 -0.009 0.000 0.293 110 N C -1.725 173.940 175.510 0.258 0.000 1.083 110 N CA -0.714 52.344 53.050 0.012 0.000 0.801 110 N CB 2.357 40.724 38.487 -0.199 0.000 1.559 110 N HN 0.756 9.136 8.380 -0.000 0.000 0.472 111 W N -0.146 121.052 121.300 -0.170 0.000 3.066 111 W HA 0.661 5.320 4.660 -0.001 0.000 0.330 111 W C -3.087 173.352 176.519 -0.134 0.000 1.253 111 W CA -1.561 55.735 57.345 -0.083 0.000 1.187 111 W CB 0.350 29.809 29.460 -0.001 0.000 1.434 111 W HN 0.302 8.482 8.180 -0.000 0.000 0.572 112 P HA 0.250 4.670 4.420 -0.000 0.000 0.272 112 P C -0.578 176.781 177.300 0.098 0.000 1.240 112 P CA 0.075 63.293 63.100 0.196 0.000 0.791 112 P CB 1.564 33.339 31.700 0.125 0.000 0.978 113 L N -0.408 120.881 121.223 0.110 0.000 2.335 113 L HA 0.740 5.074 4.340 -0.009 0.000 0.268 113 L C 1.080 177.974 176.870 0.039 0.000 1.016 113 L CA -0.431 54.445 54.840 0.060 0.000 0.805 113 L CB 0.763 42.858 42.059 0.061 0.000 1.311 113 L HN 0.775 9.005 8.230 -0.000 0.000 0.456 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 114 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 8.290 8.290 -0.000 0.000 0.925