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 1x3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAEI FTTLSCEPDI PNPPRIANRT KNSLTLQWKA PSDNGSKIQN DATA SEQUENCE FVLEWDEGKG NGEFCQCYMG SQKQFKITKL SPAMGCKFRL SARNDYGTSG DATA SEQUENCE FSEEVLYYTS GCSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N -0.278 115.426 115.700 0.007 0.000 2.548 2 S HA 0.069 4.542 4.470 0.006 0.000 0.278 2 S C -0.905 173.699 174.600 0.007 0.000 1.150 2 S CA -0.199 58.005 58.200 0.006 0.000 0.907 2 S CB 1.361 64.564 63.200 0.006 0.000 1.108 2 S HN 0.002 8.317 8.310 0.008 0.000 0.459 3 S N 2.552 118.256 115.700 0.006 0.000 2.626 3 S HA -0.105 4.370 4.470 0.007 0.000 0.303 3 S C -0.496 174.108 174.600 0.007 0.000 1.256 3 S CA 0.333 58.536 58.200 0.006 0.000 1.069 3 S CB 0.442 63.645 63.200 0.005 0.000 0.807 3 S HN 0.034 8.347 8.310 0.005 0.000 0.500 4 G N 4.513 113.318 108.800 0.008 0.000 2.417 4 G HA2 0.155 4.119 3.960 0.007 0.000 0.282 4 G HA3 0.155 4.120 3.960 0.009 0.000 0.282 4 G C -1.734 173.172 174.900 0.010 0.000 1.388 4 G CA -0.120 44.985 45.100 0.009 0.000 1.276 4 G HN 0.067 8.362 8.290 0.008 0.000 0.602 5 S N 1.428 117.134 115.700 0.010 0.000 2.548 5 S HA 0.263 4.741 4.470 0.014 0.000 0.276 5 S C -0.705 173.903 174.600 0.013 0.000 1.129 5 S CA -0.491 57.716 58.200 0.012 0.000 0.931 5 S CB 1.381 64.588 63.200 0.011 0.000 1.068 5 S HN -0.063 8.252 8.310 0.008 0.000 0.480 6 S N 2.364 118.075 115.700 0.017 0.000 2.689 6 S HA 0.396 4.874 4.470 0.014 0.000 0.306 6 S C -0.605 174.011 174.600 0.027 0.000 1.104 6 S CA -0.586 57.626 58.200 0.020 0.000 0.973 6 S CB 0.988 64.201 63.200 0.023 0.000 1.121 6 S HN 0.112 8.433 8.310 0.019 0.000 0.523 7 G N 0.577 109.396 108.800 0.032 0.000 3.021 7 G HA2 -0.069 3.925 3.960 0.056 0.000 0.243 7 G HA3 -0.069 3.912 3.960 0.035 0.000 0.243 7 G C -1.774 173.155 174.900 0.049 0.000 3.652 7 G CA 0.536 45.663 45.100 0.044 0.000 0.499 7 G HN 0.203 8.508 8.290 0.026 0.000 0.342 8 A N 2.482 125.348 122.820 0.077 0.000 2.301 8 A HA 0.224 4.568 4.320 0.040 0.000 0.312 8 A C 0.255 177.928 177.584 0.149 0.000 1.182 8 A CA -0.683 51.401 52.037 0.078 0.000 0.826 8 A CB 0.865 19.875 19.000 0.017 0.000 1.134 8 A HN -0.181 8.031 8.150 0.103 0.000 0.501 9 E N 0.581 120.849 120.200 0.114 0.000 2.502 9 E HA -0.109 4.299 4.350 0.097 0.000 0.261 9 E C 0.218 176.959 176.600 0.234 0.000 0.974 9 E CA -0.294 56.181 56.400 0.127 0.000 0.936 9 E CB 0.406 30.156 29.700 0.083 0.000 0.926 9 E HN 0.058 8.460 8.360 0.070 0.000 0.459 10 I N -1.556 119.102 120.570 0.146 0.000 3.173 10 I HA -0.291 3.870 4.170 -0.014 0.000 0.323 10 I C -1.053 175.185 176.117 0.201 0.000 1.194 10 I CA 1.302 62.648 61.300 0.077 0.000 1.464 10 I CB -0.039 37.953 38.000 -0.014 0.000 1.295 10 I HN 0.178 8.441 8.210 0.088 0.000 0.556 11 F N 1.775 121.724 119.950 -0.002 0.000 2.686 11 F HA 0.306 4.832 4.527 -0.002 0.000 0.311 11 F C -1.186 174.612 175.800 -0.002 0.000 1.128 11 F CA -2.093 55.906 58.000 -0.002 0.000 0.946 11 F CB 0.847 39.845 39.000 -0.004 0.000 1.336 11 F HN -0.527 7.432 8.300 -0.568 0.000 0.457 12 T N 3.281 117.921 114.554 0.143 0.000 2.937 12 T HA -0.032 4.307 4.350 -0.017 0.000 0.316 12 T C -0.613 174.114 174.700 0.044 0.000 1.079 12 T CA 0.908 63.039 62.100 0.052 0.000 1.131 12 T CB 0.315 69.231 68.868 0.079 0.000 1.000 12 T HN -0.043 8.328 8.240 0.218 0.000 0.549 13 T N 1.332 115.872 114.554 -0.024 0.000 2.724 13 T HA -0.232 4.069 4.350 -0.082 0.000 0.324 13 T C -1.109 173.625 174.700 0.058 0.000 1.071 13 T CA 0.548 62.636 62.100 -0.019 0.000 1.061 13 T CB 0.690 69.545 68.868 -0.022 0.000 0.990 13 T HN 0.074 8.295 8.240 -0.032 0.000 0.543 14 L N 0.703 121.954 121.223 0.048 0.000 2.406 14 L HA 0.190 4.554 4.340 0.041 0.000 0.272 14 L C -0.356 176.487 176.870 -0.045 0.000 0.980 14 L CA -0.502 54.357 54.840 0.031 0.000 0.831 14 L CB 1.850 43.946 42.059 0.062 0.000 1.253 14 L HN -0.119 8.125 8.230 0.023 0.000 0.406 15 S N 3.894 119.556 115.700 -0.063 0.000 2.695 15 S HA 0.191 4.537 4.470 -0.207 0.000 0.275 15 S C -1.323 172.981 174.600 -0.493 0.000 1.203 15 S CA 0.245 58.347 58.200 -0.164 0.000 1.061 15 S CB -1.177 62.106 63.200 0.139 0.000 1.152 15 S HN 0.297 8.595 8.310 -0.020 0.000 0.495 16 C N 2.463 121.300 119.300 -0.771 0.000 3.320 16 C HA 0.170 4.179 4.460 -0.752 0.000 0.335 16 C C -1.682 172.946 174.990 -0.604 0.000 1.430 16 C CA -1.817 56.802 59.018 -0.666 0.000 1.271 16 C CB 2.769 30.349 27.740 -0.266 0.000 1.609 16 C HN -0.010 7.827 8.230 -0.654 0.000 0.457 17 E N 1.702 121.712 120.200 -0.316 0.000 2.565 17 E HA -0.134 4.149 4.350 -0.110 0.000 0.268 17 E C -1.588 174.929 176.600 -0.137 0.000 1.000 17 E CA 0.130 56.435 56.400 -0.158 0.000 0.964 17 E CB -0.619 29.032 29.700 -0.082 0.000 0.955 17 E HN 0.033 8.254 8.360 -0.231 0.000 0.459 18 P HA -0.074 4.467 4.420 -0.053 -0.153 0.274 18 P C -1.367 175.911 177.300 -0.037 0.000 1.260 18 P CA -0.569 62.502 63.100 -0.049 0.000 0.793 18 P CB 0.984 32.673 31.700 -0.018 0.000 1.048 19 D N -0.912 119.482 120.400 -0.011 0.000 2.341 19 D HA 0.024 4.656 4.640 -0.014 0.000 0.245 19 D C 0.469 176.773 176.300 0.007 0.000 1.106 19 D CA -0.329 53.670 54.000 -0.001 0.000 0.905 19 D CB 1.375 42.184 40.800 0.015 0.000 1.202 19 D HN -0.028 8.342 8.370 0.000 0.000 0.426 20 I N 3.580 124.150 120.570 -0.000 0.000 2.664 20 I HA -0.149 4.010 4.170 -0.019 0.000 0.284 20 I C -1.326 174.812 176.117 0.034 0.000 1.154 20 I CA -1.072 60.230 61.300 0.003 0.000 1.402 20 I CB -0.335 37.668 38.000 0.005 0.000 1.395 20 I HN 0.049 8.256 8.210 -0.004 0.000 0.545 21 P HA 0.041 4.515 4.420 0.089 0.000 0.272 21 P C -1.835 175.502 177.300 0.061 0.000 1.230 21 P CA -0.857 62.290 63.100 0.080 0.000 0.788 21 P CB 0.672 32.445 31.700 0.122 0.000 0.949 22 N N -0.397 118.345 118.700 0.070 0.000 2.416 22 N HA -0.103 4.675 4.740 0.064 0.000 0.246 22 N C -1.044 174.510 175.510 0.073 0.000 1.260 22 N CA -0.659 52.433 53.050 0.070 0.000 0.897 22 N CB -0.756 37.776 38.487 0.075 0.000 1.110 22 N HN 0.004 8.432 8.380 0.081 0.000 0.439 23 P HA -0.012 4.458 4.420 0.083 0.000 0.271 23 P C -1.757 175.626 177.300 0.139 0.000 1.218 23 P CA -1.357 61.807 63.100 0.106 0.000 0.780 23 P CB -0.390 31.384 31.700 0.124 0.000 0.901 24 P HA 0.042 4.742 4.420 0.270 -0.118 0.271 24 P C -1.018 176.384 177.300 0.170 0.000 1.216 24 P CA -0.379 62.841 63.100 0.200 0.000 0.776 24 P CB 1.012 32.816 31.700 0.174 0.000 0.881 25 R N -0.696 119.867 120.500 0.106 0.000 2.797 25 R HA 0.634 5.110 4.340 0.227 0.000 0.251 25 R C -0.481 175.731 176.300 -0.147 0.000 1.107 25 R CA -2.535 53.607 56.100 0.070 0.000 1.084 25 R CB 2.926 33.271 30.300 0.076 0.000 1.205 25 R HN 0.319 8.655 8.270 0.110 0.000 0.515 26 I N 0.730 121.186 120.570 -0.189 0.000 2.331 26 I HA 0.273 4.368 4.170 -0.411 -0.171 0.292 26 I C -0.008 176.022 176.117 -0.145 0.000 0.998 26 I CA -1.247 59.870 61.300 -0.305 0.000 1.267 26 I CB 0.646 38.432 38.000 -0.357 0.000 1.386 26 I HN 0.380 8.589 8.210 -0.001 0.000 0.476 27 A N 8.944 131.666 122.820 -0.163 0.000 2.259 27 A HA 0.137 4.407 4.320 -0.083 0.000 0.213 27 A C -0.739 176.780 177.584 -0.108 0.000 1.209 27 A CA 0.321 52.288 52.037 -0.116 0.000 0.910 27 A CB 1.683 20.607 19.000 -0.126 0.000 0.946 27 A HN 0.342 8.363 8.150 -0.214 0.000 0.497 28 N N -2.162 116.458 118.700 -0.134 0.000 3.392 28 N HA 0.040 4.731 4.740 -0.081 0.000 0.223 28 N C -3.065 172.368 175.510 -0.129 0.000 1.137 28 N CA 0.546 53.529 53.050 -0.111 0.000 0.991 28 N CB 2.196 40.620 38.487 -0.106 0.000 1.602 28 N HN -0.492 7.783 8.380 -0.175 0.000 0.702 29 R N 3.912 124.358 120.500 -0.091 0.000 2.621 29 R HA 0.305 4.577 4.340 -0.114 0.000 0.292 29 R C -1.445 174.831 176.300 -0.039 0.000 0.969 29 R CA -1.463 54.589 56.100 -0.079 0.000 0.887 29 R CB 2.755 33.022 30.300 -0.056 0.000 1.180 29 R HN 0.146 8.377 8.270 -0.064 0.000 0.450 30 T N 0.162 114.694 114.554 -0.037 0.000 2.807 30 T HA 0.365 4.710 4.350 -0.009 0.000 0.277 30 T C 0.619 175.322 174.700 0.005 0.000 1.006 30 T CA -2.342 59.748 62.100 -0.016 0.000 1.006 30 T CB 3.290 72.142 68.868 -0.028 0.000 1.274 30 T HN 0.768 8.850 8.240 -0.054 0.125 0.569 31 K N -2.794 117.613 120.400 0.011 0.000 2.288 31 K HA -0.218 4.123 4.320 0.036 0.000 0.201 31 K C -0.236 176.378 176.600 0.022 0.000 1.048 31 K CA 2.625 58.926 56.287 0.024 0.000 0.956 31 K CB 0.287 32.800 32.500 0.022 0.000 0.746 31 K HN 0.217 8.470 8.250 0.005 0.000 0.461 32 N N -4.317 114.388 118.700 0.010 0.000 2.451 32 N HA 0.141 4.935 4.740 0.025 -0.039 0.271 32 N C -1.913 173.591 175.510 -0.010 0.000 1.410 32 N CA -0.325 52.732 53.050 0.011 0.000 0.884 32 N CB 2.056 40.550 38.487 0.011 0.000 1.332 32 N HN -0.265 8.082 8.380 -0.000 0.033 0.498 33 S N -0.315 115.369 115.700 -0.028 0.000 2.578 33 S HA 0.582 5.229 4.470 -0.094 -0.233 0.272 33 S C -2.274 172.263 174.600 -0.105 0.000 1.145 33 S CA -0.131 58.020 58.200 -0.080 0.000 0.835 33 S CB 3.603 66.748 63.200 -0.091 0.000 1.104 33 S HN -0.630 7.582 8.310 -0.014 0.090 0.458 34 L N 1.491 122.599 121.223 -0.192 0.000 2.580 34 L HA 0.248 4.474 4.340 -0.191 0.000 0.266 34 L C -2.029 174.624 176.870 -0.362 0.000 0.955 34 L CA -0.009 54.687 54.840 -0.240 0.000 0.886 34 L CB 4.410 46.348 42.059 -0.200 0.000 1.263 34 L HN 0.417 8.499 8.230 -0.248 0.000 0.406 35 T N 6.475 120.838 114.554 -0.319 0.000 2.767 35 T HA 0.323 4.446 4.350 -0.377 0.000 0.284 35 T C -1.103 173.389 174.700 -0.347 0.000 0.973 35 T CA -0.291 61.613 62.100 -0.327 0.000 0.996 35 T CB 0.605 69.328 68.868 -0.242 0.000 0.927 35 T HN 0.726 8.707 8.240 -0.262 0.102 0.456 36 L N 6.003 127.036 121.223 -0.316 0.000 2.386 36 L HA 0.742 5.100 4.340 -0.289 -0.192 0.271 36 L C -1.742 175.047 176.870 -0.134 0.000 0.993 36 L CA -1.126 53.580 54.840 -0.223 0.000 0.819 36 L CB 3.533 45.466 42.059 -0.209 0.000 1.294 36 L HN -0.233 7.811 8.230 -0.311 0.000 0.414 37 Q N 0.051 119.788 119.800 -0.106 0.000 2.323 37 Q HA 0.742 4.876 4.340 -0.594 -0.150 0.271 37 Q C -1.228 174.753 176.000 -0.031 0.000 1.048 37 Q CA -1.271 54.379 55.803 -0.255 0.000 0.792 37 Q CB 3.986 32.578 28.738 -0.243 0.000 1.280 37 Q HN 0.373 8.594 8.270 -0.081 0.000 0.441 38 W N 2.016 123.226 121.300 -0.150 0.000 3.029 38 W HA 0.445 5.040 4.660 -0.108 0.000 0.339 38 W C -2.373 174.045 176.519 -0.168 0.000 1.198 38 W CA -1.421 55.830 57.345 -0.157 0.000 1.148 38 W CB 1.759 31.094 29.460 -0.208 0.000 1.451 38 W HN 0.418 7.976 8.180 -1.037 0.000 0.564 39 K N 1.265 121.720 120.400 0.091 0.000 2.267 39 K HA 0.181 4.480 4.320 -0.035 0.000 0.236 39 K C -0.859 175.815 176.600 0.123 0.000 1.030 39 K CA -1.269 55.044 56.287 0.043 0.000 0.930 39 K CB 1.760 34.292 32.500 0.053 0.000 1.182 39 K HN 0.006 8.355 8.250 0.163 0.000 0.474 40 A N 1.433 124.368 122.820 0.191 0.000 2.301 40 A HA 0.359 5.036 4.320 0.595 0.000 0.312 40 A C -1.514 176.219 177.584 0.249 0.000 1.182 40 A CA -2.057 50.205 52.037 0.376 0.000 0.826 40 A CB -0.433 18.809 19.000 0.404 0.000 1.134 40 A HN 0.215 8.449 8.150 0.139 0.000 0.501 41 P HA 0.040 4.538 4.420 0.131 0.000 0.296 41 P C -0.651 176.719 177.300 0.118 0.000 1.295 41 P CA -1.138 62.059 63.100 0.163 0.000 0.754 41 P CB 0.946 32.742 31.700 0.160 0.000 1.311 42 S N -0.249 115.499 115.700 0.080 0.000 2.411 42 S HA 0.071 4.577 4.470 0.059 0.000 0.294 42 S C -0.764 173.863 174.600 0.045 0.000 1.115 42 S CA -0.252 57.983 58.200 0.057 0.000 1.071 42 S CB 0.531 63.758 63.200 0.045 0.000 0.967 42 S HN 0.093 8.448 8.310 0.075 0.000 0.488 43 D N 4.654 125.079 120.400 0.042 0.000 2.348 43 D HA -0.142 4.515 4.640 0.027 0.000 0.259 43 D C -0.813 175.501 176.300 0.023 0.000 1.296 43 D CA 0.068 54.085 54.000 0.030 0.000 0.931 43 D CB -0.494 40.321 40.800 0.026 0.000 1.067 43 D HN 0.171 8.569 8.370 0.047 0.000 0.503 44 N N 1.206 119.916 118.700 0.016 0.000 2.483 44 N HA 0.127 4.873 4.740 0.010 0.000 0.267 44 N C -0.046 175.466 175.510 0.005 0.000 0.998 44 N CA -0.960 52.094 53.050 0.006 0.000 0.918 44 N CB 0.960 39.445 38.487 -0.003 0.000 1.215 44 N HN -0.397 7.990 8.380 0.012 0.000 0.500 45 G N 3.675 112.499 108.800 0.041 0.000 2.784 45 G HA2 -0.264 3.755 3.960 0.099 0.000 0.204 45 G HA3 -0.264 3.749 3.960 0.088 0.000 0.204 45 G C -1.536 173.481 174.900 0.194 0.000 1.300 45 G CA 0.020 45.188 45.100 0.113 0.000 0.863 45 G HN 0.604 8.915 8.290 0.034 0.000 0.541 46 S N -0.489 115.323 115.700 0.187 0.000 2.535 46 S HA 0.119 4.636 4.470 0.077 0.000 0.272 46 S C -1.876 172.763 174.600 0.065 0.000 1.149 46 S CA -1.194 57.079 58.200 0.123 0.000 0.888 46 S CB 3.006 66.281 63.200 0.125 0.000 1.110 46 S HN -0.476 7.872 8.310 0.157 0.056 0.463 47 K N 1.690 122.103 120.400 0.023 0.000 2.491 47 K HA -0.105 4.215 4.320 0.001 0.000 0.279 47 K C -0.405 176.179 176.600 -0.026 0.000 1.026 47 K CA 0.486 56.771 56.287 -0.003 0.000 1.070 47 K CB -0.248 32.244 32.500 -0.013 0.000 0.887 47 K HN 0.154 8.415 8.250 0.017 0.000 0.481 48 I N 4.185 124.721 120.570 -0.056 0.000 2.662 48 I HA -0.403 3.719 4.170 -0.080 0.000 0.285 48 I C 0.492 176.520 176.117 -0.149 0.000 1.161 48 I CA 1.125 62.353 61.300 -0.119 0.000 1.415 48 I CB -0.394 37.474 38.000 -0.219 0.000 1.385 48 I HN 0.210 8.392 8.210 -0.046 0.000 0.552 49 Q N 6.972 126.698 119.800 -0.123 0.000 1.975 49 Q HA -0.295 3.995 4.340 -0.084 0.000 0.205 49 Q C 0.390 176.303 176.000 -0.146 0.000 0.990 49 Q CA 2.694 58.432 55.803 -0.107 0.000 0.845 49 Q CB 0.733 29.424 28.738 -0.078 0.000 0.913 49 Q HN 0.241 8.452 8.270 -0.099 0.000 0.420 50 N N -6.139 112.446 118.700 -0.192 0.000 3.106 50 N HA 0.169 4.758 4.740 -0.251 0.000 0.253 50 N C -2.105 173.254 175.510 -0.252 0.000 1.506 50 N CA -0.583 52.347 53.050 -0.199 0.000 0.876 50 N CB 2.444 40.892 38.487 -0.065 0.000 1.452 50 N HN -0.746 7.527 8.380 -0.178 0.000 0.542 51 F N -3.005 117.012 119.950 0.112 0.000 2.397 51 F HA 0.381 5.062 4.527 0.067 -0.115 0.331 51 F C -0.530 175.314 175.800 0.074 0.000 1.090 51 F CA -0.742 57.328 58.000 0.117 0.000 1.065 51 F CB 2.539 41.697 39.000 0.263 0.000 1.184 51 F HN 0.691 8.997 8.300 0.190 0.108 0.499 52 V N 1.862 121.935 119.914 0.265 0.000 2.325 52 V HA 0.159 4.377 4.120 0.163 0.000 0.280 52 V C -1.656 174.558 176.094 0.199 0.000 1.016 52 V CA -0.419 62.000 62.300 0.198 0.000 0.818 52 V CB 0.878 32.819 31.823 0.197 0.000 1.019 52 V HN 0.337 8.702 8.190 0.290 0.000 0.434 53 L N 8.858 130.177 121.223 0.160 0.000 2.334 53 L HA 0.723 5.286 4.340 0.061 -0.186 0.277 53 L C -1.675 175.341 176.870 0.244 0.000 1.075 53 L CA -1.433 53.479 54.840 0.121 0.000 0.804 53 L CB 3.133 45.221 42.059 0.049 0.000 1.174 53 L HN 0.644 8.986 8.230 0.186 0.000 0.438 54 E N 3.489 123.880 120.200 0.319 0.000 2.383 54 E HA 0.692 5.450 4.350 0.430 -0.150 0.275 54 E C -1.893 175.071 176.600 0.608 0.000 0.918 54 E CA -1.212 55.449 56.400 0.434 0.000 0.764 54 E CB 4.621 34.520 29.700 0.332 0.000 1.252 54 E HN -0.192 8.350 8.360 0.302 0.000 0.449 55 W N -1.004 120.333 121.300 0.061 0.000 3.146 55 W HA 0.525 4.960 4.660 -0.547 -0.103 0.319 55 W C -2.165 173.934 176.519 -0.701 0.000 1.258 55 W CA -2.192 54.888 57.345 -0.442 0.000 1.189 55 W CB 2.396 31.528 29.460 -0.546 0.000 1.412 55 W HN 0.313 8.855 8.180 0.603 0.000 0.567 56 D N -0.571 119.096 120.400 -1.221 0.000 2.676 56 D HA -0.010 4.268 4.640 -0.978 -0.224 0.239 56 D C 0.159 175.757 176.300 -1.170 0.000 1.213 56 D CA -1.041 52.286 54.000 -1.121 0.000 0.835 56 D CB -0.157 40.063 40.800 -0.965 0.000 1.009 56 D HN -0.216 7.457 8.370 -1.161 0.000 0.479 57 E N -3.095 115.856 120.200 -2.081 0.000 2.405 57 E HA -0.421 0.975 4.350 -4.924 0.000 0.240 57 E C -0.561 175.299 176.600 -1.233 0.000 1.269 57 E CA 0.896 55.867 56.400 -2.382 0.000 0.716 57 E CB -1.598 27.403 29.700 -1.165 0.000 1.228 57 E HN 0.417 7.022 8.360 -2.730 0.117 0.393 58 G N -4.364 103.896 108.800 -0.900 0.000 2.395 58 G HA2 -0.370 3.490 3.960 -0.393 0.000 0.300 58 G HA3 -0.370 3.436 3.960 -0.257 0.000 0.300 58 G C -0.843 173.843 174.900 -0.356 0.000 0.998 58 G CA 1.039 45.879 45.100 -0.434 0.000 1.046 58 G HN -0.281 7.495 8.290 -1.024 -0.101 0.513 59 K N -0.951 119.212 120.400 -0.394 0.000 2.240 59 K HA 0.010 4.195 4.320 -0.225 0.000 0.202 59 K C 0.720 177.196 176.600 -0.207 0.000 1.053 59 K CA 0.260 56.382 56.287 -0.275 0.000 0.973 59 K CB 1.652 33.980 32.500 -0.287 0.000 0.924 59 K HN 0.044 8.105 8.250 -0.498 -0.110 0.477 60 G N -1.111 107.553 108.800 -0.227 0.000 2.288 60 G HA2 -0.271 3.599 3.960 -0.151 0.000 0.205 60 G HA3 -0.271 3.621 3.960 -0.114 0.000 0.205 60 G C -0.353 174.475 174.900 -0.119 0.000 1.071 60 G CA 0.259 45.269 45.100 -0.150 0.000 0.788 60 G HN -0.280 8.006 8.290 -0.300 -0.176 0.491 61 N N -0.347 118.265 118.700 -0.147 0.000 2.557 61 N HA 0.056 4.749 4.740 -0.078 0.000 0.217 61 N C 0.894 176.355 175.510 -0.082 0.000 1.062 61 N CA 0.521 53.507 53.050 -0.106 0.000 0.863 61 N CB 1.010 39.428 38.487 -0.116 0.000 1.390 61 N HN 0.171 8.428 8.380 -0.205 0.000 0.445 62 G N 0.573 109.306 108.800 -0.111 0.000 2.157 62 G HA2 -0.228 3.736 3.960 0.006 0.000 0.118 62 G HA3 -0.228 3.735 3.960 0.005 0.000 0.118 62 G C -1.264 173.640 174.900 0.005 0.000 1.032 62 G CA -0.364 44.721 45.100 -0.026 0.000 0.697 62 G HN 0.146 8.322 8.290 -0.189 0.000 0.495 63 E N 0.350 120.484 120.200 -0.110 0.000 2.141 63 E HA 0.281 4.650 4.350 0.032 0.000 0.259 63 E C -1.446 175.060 176.600 -0.157 0.000 0.883 63 E CA -1.143 55.215 56.400 -0.070 0.000 0.744 63 E CB 1.101 30.739 29.700 -0.103 0.000 1.150 63 E HN -0.161 8.067 8.360 -0.220 0.000 0.420 64 F N 4.101 123.964 119.950 -0.145 0.000 2.396 64 F HA -0.015 4.582 4.527 -0.165 -0.169 0.343 64 F C 0.477 176.223 175.800 -0.090 0.000 1.104 64 F CA 0.596 58.514 58.000 -0.136 0.000 1.161 64 F CB 1.010 39.922 39.000 -0.148 0.000 1.146 64 F HN 0.274 8.774 8.300 0.333 0.000 0.522 65 C N 2.688 122.040 119.300 0.087 0.000 2.797 65 C HA 0.276 4.793 4.460 0.095 0.000 0.306 65 C C -1.194 173.933 174.990 0.228 0.000 1.207 65 C CA -1.979 57.105 59.018 0.110 0.000 1.507 65 C CB 4.237 31.999 27.740 0.037 0.000 2.028 65 C HN 0.442 8.693 8.230 0.034 0.000 0.475 66 Q N 2.255 122.163 119.800 0.180 0.000 2.264 66 Q HA -0.213 4.401 4.340 0.208 -0.149 0.296 66 Q C -0.305 175.835 176.000 0.232 0.000 1.103 66 Q CA 1.860 57.776 55.803 0.188 0.000 0.967 66 Q CB -0.212 28.596 28.738 0.117 0.000 1.090 66 Q HN 0.565 8.913 8.270 0.130 0.000 0.379 67 C N 7.485 126.943 119.300 0.264 0.000 2.469 67 C HA 0.089 4.723 4.460 0.291 0.000 0.309 67 C C -0.858 174.177 174.990 0.076 0.000 1.385 67 C CA -0.516 58.636 59.018 0.223 0.000 1.890 67 C CB 2.845 30.641 27.740 0.093 0.000 2.245 67 C HN 0.277 8.666 8.230 0.266 0.000 0.530 68 Y N -0.208 120.038 120.300 -0.090 0.000 2.433 68 Y HA 0.156 4.537 4.550 -0.282 0.000 0.337 68 Y C -2.816 173.063 175.900 -0.035 0.000 1.026 68 Y CA -0.431 57.533 58.100 -0.228 0.000 1.037 68 Y CB 3.212 41.357 38.460 -0.526 0.000 1.245 68 Y HN -0.804 7.588 8.280 0.186 0.000 0.443 69 M N 8.021 127.239 119.600 -0.637 0.000 2.124 69 M HA 0.864 5.493 4.480 -0.105 -0.212 0.280 69 M C -1.749 174.247 176.300 -0.506 0.000 0.954 69 M CA -0.521 54.568 55.300 -0.351 0.000 0.958 69 M CB 1.763 34.273 32.600 -0.150 0.000 1.611 69 M HN 0.274 8.017 8.290 -0.912 0.000 0.449 70 G N 3.890 112.546 108.800 -0.240 0.000 2.427 70 G HA2 0.194 4.095 3.960 -0.098 0.000 0.306 70 G HA3 0.194 4.040 3.960 -0.189 0.000 0.306 70 G C -1.505 173.509 174.900 0.191 0.000 1.280 70 G CA 0.401 45.447 45.100 -0.089 0.000 0.837 70 G HN -0.240 8.064 8.290 0.023 0.000 0.482 71 S N 0.567 116.379 115.700 0.187 0.000 2.348 71 S HA -0.146 4.428 4.470 0.174 0.000 0.219 71 S C 0.386 175.217 174.600 0.385 0.000 1.033 71 S CA 1.563 59.897 58.200 0.223 0.000 0.974 71 S CB 0.209 63.479 63.200 0.117 0.000 0.868 71 S HN 0.253 8.639 8.310 0.127 0.000 0.459 72 Q N 0.031 120.023 119.800 0.320 0.000 2.380 72 Q HA -0.173 4.237 4.340 0.118 0.000 0.338 72 Q C -0.602 175.534 176.000 0.226 0.000 1.193 72 Q CA 1.523 57.456 55.803 0.218 0.000 1.023 72 Q CB 0.610 29.451 28.738 0.171 0.000 1.252 72 Q HN 0.142 8.580 8.270 0.280 0.000 0.422 73 K N -1.241 119.031 120.400 -0.215 0.000 2.537 73 K HA 0.037 3.988 4.320 -0.615 0.000 0.206 73 K C -1.668 173.787 176.600 -1.907 0.000 1.041 73 K CA -0.569 55.120 56.287 -0.995 0.000 1.090 73 K CB 0.615 32.608 32.500 -0.846 0.000 0.833 73 K HN 0.351 8.465 8.250 -0.227 0.000 0.493 74 Q N -0.930 118.230 119.800 -1.067 0.000 2.284 74 Q HA 0.626 4.435 4.340 -1.184 -0.180 0.269 74 Q C -1.846 173.913 176.000 -0.403 0.000 1.026 74 Q CA -0.921 54.379 55.803 -0.839 0.000 0.831 74 Q CB 3.304 31.737 28.738 -0.509 0.000 1.322 74 Q HN -0.666 7.187 8.270 -0.577 0.071 0.419 75 F N 6.603 126.301 119.950 -0.420 0.000 2.573 75 F HA 0.323 4.596 4.527 -0.424 0.000 0.316 75 F C -2.346 173.304 175.800 -0.250 0.000 1.148 75 F CA -1.235 56.540 58.000 -0.376 0.000 0.940 75 F CB 3.993 42.701 39.000 -0.487 0.000 1.214 75 F HN -0.027 8.162 8.300 -0.186 0.000 0.448 76 K N 9.356 129.330 120.400 -0.711 0.000 2.292 76 K HA 0.314 4.422 4.320 -0.663 -0.186 0.270 76 K C -0.970 174.999 176.600 -1.052 0.000 1.062 76 K CA -1.155 54.695 56.287 -0.729 0.000 0.916 76 K CB 0.732 33.022 32.500 -0.349 0.000 1.166 76 K HN 0.162 8.235 8.250 -0.295 0.000 0.458 77 I N 9.627 129.549 120.570 -1.080 0.000 2.347 77 I HA 0.062 3.745 4.170 -0.812 0.000 0.294 77 I C -0.824 175.093 176.117 -0.335 0.000 1.090 77 I CA 0.055 60.889 61.300 -0.777 0.000 1.314 77 I CB -0.591 36.981 38.000 -0.714 0.000 1.423 77 I HN 0.493 8.144 8.210 -0.932 0.000 0.503 78 T N 5.889 120.332 114.554 -0.185 0.000 2.852 78 T HA 0.262 4.677 4.350 -0.090 -0.119 0.281 78 T C 0.238 174.938 174.700 0.001 0.000 0.993 78 T CA -1.710 60.345 62.100 -0.075 0.000 0.933 78 T CB 1.759 70.602 68.868 -0.043 0.000 1.187 78 T HN -0.169 7.975 8.240 -0.161 0.000 0.559 79 K N -3.298 117.114 120.400 0.020 0.000 3.162 79 K HA -0.370 3.973 4.320 0.039 0.000 0.268 79 K C -1.560 175.085 176.600 0.074 0.000 1.062 79 K CA 0.941 57.257 56.287 0.050 0.000 0.769 79 K CB -2.763 29.778 32.500 0.069 0.000 1.274 79 K HN 0.092 8.344 8.250 0.005 0.000 0.478 80 L N -2.352 118.906 121.223 0.059 0.000 2.267 80 L HA 0.183 4.591 4.340 0.113 0.000 0.264 80 L C -0.569 176.334 176.870 0.055 0.000 1.021 80 L CA -1.859 53.030 54.840 0.083 0.000 0.861 80 L CB 2.921 45.036 42.059 0.093 0.000 1.443 80 L HN -0.709 7.426 8.230 0.034 0.116 0.475 81 S N -2.534 113.199 115.700 0.055 0.000 2.568 81 S HA 0.589 5.113 4.470 0.035 -0.034 0.293 81 S C -2.533 172.093 174.600 0.044 0.000 1.089 81 S CA -3.288 54.936 58.200 0.040 0.000 0.945 81 S CB 1.118 64.335 63.200 0.030 0.000 1.077 81 S HN 0.184 8.535 8.310 0.068 0.000 0.485 82 P HA -0.044 4.414 4.420 0.064 0.000 0.271 82 P C 0.101 177.445 177.300 0.075 0.000 1.218 82 P CA -0.082 63.052 63.100 0.058 0.000 0.780 82 P CB 0.067 31.796 31.700 0.048 0.000 0.901 83 A N 0.021 122.912 122.820 0.117 0.000 2.869 83 A HA -0.412 4.080 4.320 0.287 0.000 0.280 83 A C -1.740 175.930 177.584 0.144 0.000 1.458 83 A CA 1.162 53.309 52.037 0.184 0.000 0.776 83 A CB -1.855 17.227 19.000 0.136 0.000 1.028 83 A HN 0.424 8.649 8.150 0.125 0.000 0.547 84 M N 0.239 119.857 119.600 0.030 0.000 2.023 84 M HA 0.247 4.672 4.480 -0.092 0.000 0.325 84 M C -0.974 175.077 176.300 -0.416 0.000 0.963 84 M CA -1.364 53.867 55.300 -0.116 0.000 0.928 84 M CB 1.591 34.165 32.600 -0.044 0.000 1.429 84 M HN -0.747 7.566 8.290 0.056 0.010 0.404 85 G N 5.139 113.375 108.800 -0.940 0.000 2.335 85 G HA2 0.004 2.982 3.960 -1.975 0.000 0.268 85 G HA3 0.004 2.844 3.960 -1.866 0.000 0.268 85 G C -0.847 173.737 174.900 -0.526 0.000 1.228 85 G CA -0.034 44.161 45.100 -1.508 0.000 0.968 85 G HN 0.471 8.376 8.290 -0.641 0.000 0.459 86 C N 4.527 123.673 119.300 -0.256 0.000 2.482 86 C HA 0.656 5.042 4.460 -0.312 -0.113 0.317 86 C C -1.199 173.720 174.990 -0.118 0.000 1.197 86 C CA -3.242 55.670 59.018 -0.176 0.000 1.432 86 C CB 2.478 30.235 27.740 0.029 0.000 2.062 86 C HN 0.680 8.802 8.230 -0.180 0.000 0.471 87 K N 2.172 122.349 120.400 -0.371 0.000 2.106 87 K HA 1.025 5.695 4.320 0.253 -0.198 0.246 87 K C -0.531 175.804 176.600 -0.441 0.000 0.987 87 K CA -1.071 55.147 56.287 -0.115 0.000 0.904 87 K CB 2.793 35.325 32.500 0.054 0.000 1.071 87 K HN 0.548 8.877 8.250 -0.491 -0.374 0.453 88 F N -3.420 116.784 119.950 0.423 0.000 2.685 88 F HA 0.886 5.953 4.527 0.553 -0.208 0.315 88 F C -1.736 174.288 175.800 0.373 0.000 1.126 88 F CA -1.621 56.646 58.000 0.444 0.000 0.950 88 F CB 5.096 44.266 39.000 0.282 0.000 1.360 88 F HN 0.310 8.974 8.300 0.607 0.000 0.469 89 R N -3.025 117.744 120.500 0.447 0.000 2.561 89 R HA 0.418 4.878 4.340 0.199 0.000 0.266 89 R C -2.830 173.562 176.300 0.154 0.000 1.091 89 R CA -0.419 55.814 56.100 0.221 0.000 0.927 89 R CB 3.569 33.892 30.300 0.038 0.000 1.240 89 R HN 0.356 8.918 8.270 0.487 0.000 0.449 90 L N 3.639 124.900 121.223 0.063 0.000 2.334 90 L HA 0.579 4.835 4.340 -0.140 0.000 0.276 90 L C -2.023 174.872 176.870 0.041 0.000 1.014 90 L CA -1.336 53.449 54.840 -0.093 0.000 0.815 90 L CB 4.312 46.151 42.059 -0.366 0.000 1.268 90 L HN 0.575 8.854 8.230 0.081 0.000 0.428 91 S N 3.641 119.361 115.700 0.034 0.000 2.533 91 S HA 0.298 4.716 4.470 -0.087 0.000 0.271 91 S C -2.114 172.524 174.600 0.063 0.000 1.143 91 S CA -0.969 57.177 58.200 -0.090 0.000 0.891 91 S CB 2.922 65.734 63.200 -0.645 0.000 1.105 91 S HN -0.382 7.951 8.310 0.039 0.000 0.468 92 A N 1.827 124.675 122.820 0.047 0.000 2.305 92 A HA 0.452 4.821 4.320 0.082 0.000 0.322 92 A C -1.978 175.560 177.584 -0.077 0.000 1.187 92 A CA -1.531 50.533 52.037 0.046 0.000 0.825 92 A CB 2.580 21.637 19.000 0.093 0.000 1.164 92 A HN 0.284 8.420 8.150 -0.023 0.000 0.498 93 R N 3.466 123.907 120.500 -0.098 0.000 2.513 93 R HA 0.666 5.154 4.340 -0.061 -0.184 0.301 93 R C -1.996 174.268 176.300 -0.061 0.000 0.968 93 R CA -1.573 54.485 56.100 -0.071 0.000 0.872 93 R CB 3.644 33.911 30.300 -0.055 0.000 1.177 93 R HN -0.260 7.925 8.270 -0.141 0.000 0.444 94 N N 4.770 123.468 118.700 -0.003 0.000 2.890 94 N HA 0.225 5.031 4.740 -0.028 -0.083 0.317 94 N C -1.140 174.386 175.510 0.026 0.000 1.355 94 N CA -1.776 51.286 53.050 0.020 0.000 0.803 94 N CB 1.704 40.244 38.487 0.088 0.000 1.465 94 N HN -0.270 8.124 8.380 0.024 0.000 0.591 95 D N 0.008 120.391 120.400 -0.028 0.000 2.248 95 D HA -0.385 4.190 4.640 -0.108 0.000 0.191 95 D C 1.250 177.458 176.300 -0.154 0.000 1.013 95 D CA 2.961 56.877 54.000 -0.140 0.000 0.883 95 D CB 0.005 40.642 40.800 -0.271 0.000 0.915 95 D HN 0.356 8.714 8.370 -0.021 0.000 0.448 96 Y N -2.369 117.914 120.300 -0.028 0.000 2.062 96 Y HA -0.212 4.328 4.550 -0.018 0.000 0.272 96 Y C 0.573 176.458 175.900 -0.026 0.000 1.117 96 Y CA 1.896 59.983 58.100 -0.023 0.000 1.095 96 Y CB 0.946 39.393 38.460 -0.021 0.000 0.985 96 Y HN -0.624 7.824 8.280 0.130 -0.090 0.479 97 G N -5.250 103.644 108.800 0.156 0.000 2.342 97 G HA2 0.128 4.109 3.960 0.035 0.000 0.297 97 G HA3 0.128 4.121 3.960 0.056 0.000 0.297 97 G C -2.590 172.314 174.900 0.007 0.000 1.313 97 G CA -0.236 44.899 45.100 0.058 0.000 0.830 97 G HN -0.736 7.938 8.290 0.207 -0.260 0.506 98 T N 2.508 117.041 114.554 -0.034 0.000 2.799 98 T HA 0.001 4.423 4.350 -0.117 -0.142 0.296 98 T C -0.188 174.407 174.700 -0.176 0.000 0.947 98 T CA 1.023 63.050 62.100 -0.122 0.000 1.141 98 T CB 0.507 69.284 68.868 -0.151 0.000 0.891 98 T HN 0.062 8.295 8.240 -0.012 0.000 0.533 99 S N 7.665 123.246 115.700 -0.198 0.000 2.617 99 S HA 0.096 4.489 4.470 -0.127 0.000 0.269 99 S C 0.506 174.929 174.600 -0.296 0.000 1.292 99 S CA -0.191 57.902 58.200 -0.179 0.000 1.010 99 S CB 1.388 64.521 63.200 -0.112 0.000 0.944 99 S HN 0.625 8.722 8.310 -0.177 0.107 0.536 100 G N 0.173 108.870 108.800 -0.172 0.000 2.497 100 G HA2 -0.252 3.666 3.960 -0.070 0.000 0.228 100 G HA3 -0.252 3.682 3.960 -0.044 0.000 0.228 100 G C -0.975 173.804 174.900 -0.201 0.000 1.190 100 G CA 0.080 45.106 45.100 -0.124 0.000 0.857 100 G HN 0.028 8.254 8.290 -0.107 0.000 0.526 101 F N 0.565 120.501 119.950 -0.023 0.000 2.396 101 F HA 0.055 4.678 4.527 -0.016 -0.105 0.343 101 F C 0.694 176.475 175.800 -0.032 0.000 1.104 101 F CA -0.481 57.499 58.000 -0.034 0.000 1.161 101 F CB 1.109 40.062 39.000 -0.078 0.000 1.146 101 F HN -0.234 8.219 8.300 0.256 0.000 0.522 102 S N 2.322 118.107 115.700 0.141 0.000 2.614 102 S HA -0.210 4.300 4.470 0.066 0.000 0.251 102 S C 0.149 174.800 174.600 0.086 0.000 1.388 102 S CA 0.267 58.521 58.200 0.090 0.000 0.973 102 S CB 0.939 64.183 63.200 0.073 0.000 0.926 102 S HN 0.649 9.041 8.310 0.136 0.000 0.580 103 E N 0.681 120.922 120.200 0.069 0.000 2.299 103 E HA -0.132 4.243 4.350 0.041 0.000 0.272 103 E C 0.314 176.958 176.600 0.073 0.000 1.043 103 E CA 0.592 57.027 56.400 0.057 0.000 0.895 103 E CB -0.252 29.479 29.700 0.051 0.000 1.011 103 E HN 0.216 8.616 8.360 0.067 0.000 0.432 104 E N 4.136 124.365 120.200 0.049 0.000 2.694 104 E HA -0.132 4.446 4.350 0.113 -0.160 0.250 104 E C 0.134 176.820 176.600 0.142 0.000 0.963 104 E CA 0.477 56.932 56.400 0.092 0.000 0.949 104 E CB -0.612 29.121 29.700 0.056 0.000 0.911 104 E HN 0.299 8.668 8.360 0.015 0.000 0.500 105 V N 1.017 121.069 119.914 0.230 0.000 2.459 105 V HA 0.407 4.579 4.120 0.087 0.000 0.295 105 V C -1.757 174.483 176.094 0.245 0.000 1.029 105 V CA -1.198 61.219 62.300 0.196 0.000 0.874 105 V CB 1.815 33.806 31.823 0.279 0.000 0.985 105 V HN 0.116 8.490 8.190 0.307 0.000 0.438 106 L N 6.522 127.779 121.223 0.056 0.000 2.296 106 L HA 0.352 4.833 4.340 0.235 0.000 0.286 106 L C -1.244 175.620 176.870 -0.010 0.000 1.023 106 L CA -1.097 53.813 54.840 0.116 0.000 0.812 106 L CB 1.362 43.495 42.059 0.122 0.000 1.223 106 L HN 0.061 8.261 8.230 -0.051 0.000 0.421 107 Y N 6.380 126.871 120.300 0.319 0.000 2.570 107 Y HA 0.213 4.941 4.550 0.296 0.000 0.345 107 Y C -1.916 174.143 175.900 0.265 0.000 1.014 107 Y CA -1.257 57.026 58.100 0.304 0.000 1.063 107 Y CB 4.978 43.586 38.460 0.246 0.000 1.272 107 Y HN 0.339 8.899 8.280 0.466 0.000 0.477 108 Y N -0.366 120.113 120.300 0.299 0.000 2.327 108 Y HA 0.124 4.786 4.550 0.187 0.000 0.325 108 Y C -0.405 175.588 175.900 0.155 0.000 0.999 108 Y CA -1.425 56.787 58.100 0.186 0.000 1.195 108 Y CB 2.731 41.259 38.460 0.115 0.000 1.132 108 Y HN 0.276 8.902 8.280 0.576 0.000 0.455 109 T N 2.066 116.734 114.554 0.190 0.000 2.848 109 T HA -0.299 4.113 4.350 0.104 0.000 0.340 109 T C 0.550 175.330 174.700 0.134 0.000 1.091 109 T CA 0.718 62.896 62.100 0.129 0.000 1.123 109 T CB 0.652 69.572 68.868 0.086 0.000 1.042 109 T HN -0.083 8.226 8.240 0.114 0.000 0.544 110 S N 2.087 117.838 115.700 0.084 0.000 2.553 110 S HA -0.354 4.163 4.470 0.079 0.000 0.271 110 S C -0.078 174.566 174.600 0.074 0.000 1.362 110 S CA 2.094 60.336 58.200 0.070 0.000 1.010 110 S CB 0.577 63.800 63.200 0.038 0.000 0.865 110 S HN -0.323 8.022 8.310 0.058 0.000 0.543 111 G N 0.801 109.638 108.800 0.061 0.000 2.399 111 G HA2 -0.090 3.898 3.960 0.046 0.000 0.256 111 G HA3 -0.090 3.912 3.960 0.070 0.000 0.256 111 G C -1.429 173.495 174.900 0.041 0.000 1.236 111 G CA -0.475 44.657 45.100 0.055 0.000 0.914 111 G HN -0.011 8.311 8.290 0.053 0.000 0.482 112 C N 0.074 119.396 119.300 0.036 0.000 2.624 112 C HA -0.156 4.316 4.460 0.020 0.000 0.396 112 C C -0.699 174.303 174.990 0.019 0.000 1.305 112 C CA 0.870 59.902 59.018 0.023 0.000 1.728 112 C CB 0.736 28.487 27.740 0.018 0.000 2.628 112 C HN 0.009 8.265 8.230 0.042 0.000 0.622 113 S N 4.736 120.444 115.700 0.013 0.000 2.543 113 S HA 0.173 4.648 4.470 0.009 0.000 0.274 113 S C -1.444 173.160 174.600 0.006 0.000 1.149 113 S CA -0.094 58.113 58.200 0.010 0.000 0.866 113 S CB 1.624 64.832 63.200 0.014 0.000 1.111 113 S HN 0.056 8.373 8.310 0.011 0.000 0.457 114 G N 0.993 109.795 108.800 0.003 0.000 3.140 114 G HA2 0.438 4.399 3.960 0.002 0.000 0.271 114 G HA3 0.438 4.397 3.960 -0.000 0.000 0.271 114 G C -2.505 172.396 174.900 0.002 0.000 1.370 114 G CA -0.759 44.342 45.100 0.002 0.000 1.014 114 G HN 0.003 8.295 8.290 0.003 0.000 0.541 115 P HA 0.139 4.560 4.420 0.002 0.000 0.273 115 P C -1.026 176.274 177.300 0.001 0.000 1.250 115 P CA -0.628 62.472 63.100 0.001 0.000 0.793 115 P CB 0.849 32.549 31.700 0.000 0.000 1.011 116 S N 0.767 116.468 115.700 0.001 0.000 2.525 116 S HA 0.101 4.572 4.470 0.001 0.000 0.278 116 S C 0.264 174.864 174.600 0.000 0.000 1.234 116 S CA -0.480 57.721 58.200 0.001 0.000 1.058 116 S CB 0.920 64.121 63.200 0.002 0.000 0.983 116 S HN -0.149 8.162 8.310 0.001 0.000 0.495 117 S N 3.589 119.289 115.700 -0.001 0.000 2.629 117 S HA -0.102 4.367 4.470 -0.002 0.000 0.302 117 S C 0.285 174.884 174.600 -0.000 0.000 1.244 117 S CA 0.446 58.645 58.200 -0.001 0.000 1.098 117 S CB 0.480 63.679 63.200 -0.002 0.000 0.858 117 S HN 0.321 8.630 8.310 -0.001 0.000 0.502 118 G N 0.000 108.800 108.800 -0.001 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 118 G HN 0.000 8.289 8.290 -0.001 0.000 0.925