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 1akp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAAVSVSPA TGLADGATVT VSASGFATST SATALQcAIL ADGRGAcNVA DATA SEQUENCE EFHDFSLSGG EGTTSVVVRR SFTGYVMPDG PEVGAVDcDT APGGcEIVVG DATA SEQUENCE GNTGEYGNAA ISFG 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 4.282 4.320 -0.064 0.000 0.244 1 A C 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 2 S N 0.837 116.490 115.700 -0.079 0.000 2.428 2 S HA -0.079 4.353 4.470 -0.063 0.000 0.230 2 S C -0.263 174.304 174.600 -0.055 0.000 1.014 2 S CA 0.699 58.855 58.200 -0.074 0.000 0.957 2 S CB 0.214 63.352 63.200 -0.105 0.000 0.784 2 S HN 0.407 8.656 8.310 -0.102 0.000 0.499 3 A N -1.103 121.685 122.820 -0.053 0.000 2.565 3 A HA 0.102 4.411 4.320 -0.018 0.000 0.298 3 A C -2.124 175.442 177.584 -0.030 0.000 1.062 3 A CA -0.425 51.594 52.037 -0.029 0.000 0.723 3 A CB 1.448 20.437 19.000 -0.018 0.000 1.282 3 A HN -0.756 7.324 8.150 -0.067 0.031 0.400 4 A N 2.864 125.674 122.820 -0.017 0.000 2.409 4 A HA 0.358 4.666 4.320 -0.020 0.000 0.262 4 A C -1.525 176.052 177.584 -0.013 0.000 1.113 4 A CA 0.106 52.133 52.037 -0.015 0.000 0.790 4 A CB 0.542 19.537 19.000 -0.009 0.000 1.046 4 A HN 0.426 8.571 8.150 -0.009 0.000 0.496 5 V N 0.496 120.401 119.914 -0.015 0.000 2.789 5 V HA 0.297 4.410 4.120 -0.010 0.000 0.311 5 V C -0.595 175.493 176.094 -0.010 0.000 1.073 5 V CA -1.791 60.502 62.300 -0.012 0.000 0.921 5 V CB 2.108 33.924 31.823 -0.013 0.000 1.009 5 V HN 0.055 8.235 8.190 -0.017 0.000 0.426 6 S N 5.037 120.732 115.700 -0.009 0.000 2.542 6 S HA 0.184 4.649 4.470 -0.009 0.000 0.276 6 S C -2.174 172.421 174.600 -0.009 0.000 1.148 6 S CA 0.128 58.323 58.200 -0.009 0.000 0.886 6 S CB 2.055 65.250 63.200 -0.008 0.000 1.109 6 S HN 0.229 8.534 8.310 -0.009 0.000 0.458 7 V N 2.310 122.218 119.914 -0.010 0.000 2.680 7 V HA 0.432 4.545 4.120 -0.012 0.000 0.309 7 V C -0.526 175.561 176.094 -0.012 0.000 1.052 7 V CA -1.606 60.687 62.300 -0.012 0.000 0.908 7 V CB 2.459 34.273 31.823 -0.014 0.000 1.001 7 V HN 0.276 8.459 8.190 -0.011 0.000 0.431 8 S N 5.948 121.642 115.700 -0.010 0.000 2.599 8 S HA 0.332 4.796 4.470 -0.010 0.000 0.269 8 S C -2.394 172.202 174.600 -0.007 0.000 1.135 8 S CA -0.894 57.300 58.200 -0.009 0.000 1.027 8 S CB 0.682 63.878 63.200 -0.007 0.000 1.129 8 S HN 0.167 8.470 8.310 -0.011 0.000 0.458 9 P HA 0.156 4.572 4.420 -0.006 0.000 0.272 9 P C -1.460 175.833 177.300 -0.011 0.000 1.223 9 P CA -0.396 62.700 63.100 -0.006 0.000 0.784 9 P CB 0.978 32.677 31.700 -0.000 0.000 0.923 10 A N -2.509 120.300 122.820 -0.017 0.000 2.664 10 A HA 0.119 4.420 4.320 -0.032 0.000 0.222 10 A C -1.410 176.145 177.584 -0.048 0.000 1.320 10 A CA 0.940 52.958 52.037 -0.031 0.000 1.029 10 A CB 1.021 20.003 19.000 -0.030 0.000 1.318 10 A HN 0.330 8.471 8.150 -0.015 0.000 0.589 11 T N -4.078 110.455 114.554 -0.035 0.000 2.907 11 T HA 0.423 4.875 4.350 -0.069 -0.143 0.292 11 T C 1.128 175.821 174.700 -0.012 0.000 1.043 11 T CA -1.888 60.188 62.100 -0.039 0.000 1.003 11 T CB 2.337 71.188 68.868 -0.028 0.000 1.084 11 T HN -0.794 7.433 8.240 -0.022 0.000 0.483 12 G N 2.674 111.473 108.800 -0.001 0.000 2.176 12 G HA2 -0.458 3.532 3.960 0.050 0.000 0.252 12 G HA3 -0.458 3.518 3.960 0.028 0.000 0.252 12 G C -0.699 174.234 174.900 0.055 0.000 1.024 12 G CA 0.384 45.504 45.100 0.034 0.000 0.755 12 G HN 0.186 8.466 8.290 -0.018 0.000 0.507 13 L N -0.844 120.416 121.223 0.062 0.000 2.453 13 L HA 0.058 4.441 4.340 0.073 0.000 0.261 13 L C -1.044 175.928 176.870 0.169 0.000 1.179 13 L CA -0.008 54.890 54.840 0.097 0.000 0.813 13 L CB 0.085 42.195 42.059 0.085 0.000 1.110 13 L HN -0.614 7.604 8.230 0.028 0.029 0.466 14 A N 0.799 123.701 122.820 0.137 0.000 2.524 14 A HA 0.245 4.648 4.320 0.137 0.000 0.289 14 A C -1.631 176.014 177.584 0.101 0.000 1.248 14 A CA -0.762 51.345 52.037 0.117 0.000 0.712 14 A CB 1.898 20.942 19.000 0.073 0.000 1.312 14 A HN 0.048 8.262 8.150 0.108 0.000 0.441 15 D N -1.280 119.161 120.400 0.068 0.000 2.414 15 D HA -0.217 4.470 4.640 0.078 0.000 0.242 15 D C 1.759 178.091 176.300 0.053 0.000 1.129 15 D CA 1.259 55.295 54.000 0.060 0.000 0.885 15 D CB 0.252 41.073 40.800 0.035 0.000 1.198 15 D HN -0.078 8.323 8.370 0.051 0.000 0.437 16 G N 2.485 111.318 108.800 0.056 0.000 2.176 16 G HA2 -0.447 3.539 3.960 0.044 0.000 0.253 16 G HA3 -0.447 3.534 3.960 0.036 0.000 0.253 16 G C -0.667 174.259 174.900 0.043 0.000 0.979 16 G CA -0.302 44.824 45.100 0.044 0.000 0.641 16 G HN 0.460 8.790 8.290 0.066 0.000 0.530 17 A N 0.697 123.548 122.820 0.052 0.000 2.346 17 A HA 0.124 4.466 4.320 0.036 0.000 0.252 17 A C -1.611 175.998 177.584 0.041 0.000 1.089 17 A CA 0.339 52.403 52.037 0.046 0.000 0.797 17 A CB 0.808 19.842 19.000 0.057 0.000 1.047 17 A HN -0.454 7.656 8.150 0.064 0.078 0.494 18 T N 0.043 114.614 114.554 0.029 0.000 3.109 18 T HA 0.373 4.738 4.350 0.025 0.000 0.311 18 T C 0.015 174.723 174.700 0.012 0.000 1.011 18 T CA -0.321 61.792 62.100 0.021 0.000 1.026 18 T CB 1.680 70.557 68.868 0.015 0.000 1.047 18 T HN -0.129 8.127 8.240 0.026 0.000 0.448 19 V N 3.543 123.462 119.914 0.008 0.000 3.556 19 V HA 0.348 4.468 4.120 0.001 0.000 0.292 19 V C -0.807 175.280 176.094 -0.012 0.000 1.030 19 V CA -1.879 60.420 62.300 -0.001 0.000 1.009 19 V CB 0.540 32.362 31.823 -0.001 0.000 1.242 19 V HN -0.183 8.014 8.190 0.012 0.000 0.431 20 T N 2.480 117.025 114.554 -0.015 0.000 3.103 20 T HA 0.229 4.561 4.350 -0.030 0.000 0.352 20 T C -0.943 173.745 174.700 -0.020 0.000 1.048 20 T CA 0.073 62.161 62.100 -0.021 0.000 1.175 20 T CB 0.387 69.246 68.868 -0.015 0.000 1.029 20 T HN 0.341 8.574 8.240 -0.012 0.000 0.498 21 V N 7.490 127.389 119.914 -0.026 0.000 2.775 21 V HA 0.063 4.174 4.120 -0.016 0.000 0.299 21 V C -1.102 174.982 176.094 -0.015 0.000 1.062 21 V CA -0.105 62.183 62.300 -0.021 0.000 1.063 21 V CB 0.663 32.470 31.823 -0.027 0.000 0.994 21 V HN -0.282 7.886 8.190 -0.037 0.000 0.483 22 S N 3.724 119.417 115.700 -0.011 0.000 2.627 22 S HA 0.396 4.864 4.470 -0.003 0.000 0.283 22 S C -1.819 172.776 174.600 -0.008 0.000 1.127 22 S CA -1.657 56.539 58.200 -0.007 0.000 0.863 22 S CB 1.721 64.918 63.200 -0.006 0.000 1.121 22 S HN -0.297 8.007 8.310 -0.011 0.000 0.479 23 A N -0.207 122.608 122.820 -0.008 0.000 2.594 23 A HA 0.576 5.027 4.320 -0.009 -0.137 0.296 23 A C -2.042 175.539 177.584 -0.006 0.000 1.061 23 A CA -0.007 52.023 52.037 -0.012 0.000 0.689 23 A CB 3.126 22.112 19.000 -0.024 0.000 1.280 23 A HN 0.364 8.511 8.150 -0.006 0.000 0.406 24 S N 0.754 116.456 115.700 0.004 0.000 2.537 24 S HA 0.504 5.135 4.470 0.023 -0.146 0.271 24 S C -1.158 173.468 174.600 0.044 0.000 1.148 24 S CA -0.457 57.756 58.200 0.022 0.000 0.868 24 S CB 2.960 66.169 63.200 0.017 0.000 1.115 24 S HN -0.109 8.202 8.310 0.002 0.000 0.461 25 G N 2.603 111.458 108.800 0.091 0.000 3.153 25 G HA2 -0.309 3.734 3.960 0.139 0.000 0.686 25 G HA3 -0.309 3.683 3.960 0.054 0.000 0.686 25 G C -2.370 172.639 174.900 0.181 0.000 0.995 25 G CA -0.026 45.142 45.100 0.113 0.000 0.783 25 G HN -0.112 8.240 8.290 0.104 0.000 0.551 26 F N 0.875 120.805 119.950 -0.034 0.000 2.662 26 F HA 0.328 4.832 4.527 -0.039 0.000 0.312 26 F C -1.651 174.131 175.800 -0.030 0.000 1.113 26 F CA -1.613 56.365 58.000 -0.036 0.000 0.951 26 F CB 1.481 40.457 39.000 -0.040 0.000 1.344 26 F HN -0.260 8.154 8.300 0.190 0.000 0.462 27 A N 2.096 124.814 122.820 -0.171 0.000 1.547 27 A HA 0.091 4.089 4.320 -0.536 0.000 0.206 27 A C 0.474 178.015 177.584 -0.071 0.000 1.773 27 A CA 1.261 53.128 52.037 -0.283 0.000 1.530 27 A CB 0.384 19.262 19.000 -0.203 0.000 1.435 27 A HN 0.815 9.017 8.150 0.086 0.000 0.420 28 T N 0.002 114.549 114.554 -0.011 0.000 2.814 28 T HA -0.207 4.147 4.350 0.007 0.000 0.254 28 T C 0.646 175.380 174.700 0.057 0.000 1.037 28 T CA 0.847 62.957 62.100 0.017 0.000 1.143 28 T CB -0.101 68.772 68.868 0.007 0.000 0.866 28 T HN -0.107 8.122 8.240 -0.018 0.000 0.431 29 S N 2.309 118.055 115.700 0.077 0.000 2.562 29 S HA -0.116 4.383 4.470 0.048 0.000 0.281 29 S C -0.031 174.635 174.600 0.110 0.000 1.333 29 S CA 0.568 58.813 58.200 0.075 0.000 1.052 29 S CB 0.977 64.212 63.200 0.058 0.000 0.884 29 S HN -0.246 8.107 8.310 0.071 0.000 0.506 30 T N 2.406 116.988 114.554 0.048 0.000 3.231 30 T HA 0.271 4.640 4.350 0.030 0.000 0.292 30 T C -1.371 173.299 174.700 -0.050 0.000 1.001 30 T CA 0.197 62.308 62.100 0.018 0.000 0.920 30 T CB 0.881 69.767 68.868 0.030 0.000 1.140 30 T HN 0.370 8.627 8.240 0.028 0.000 0.525 31 S N -0.751 114.909 115.700 -0.066 0.000 2.636 31 S HA 0.140 4.509 4.470 -0.168 0.000 0.266 31 S C -2.451 172.080 174.600 -0.115 0.000 1.147 31 S CA -0.324 57.810 58.200 -0.109 0.000 0.815 31 S CB 2.165 65.329 63.200 -0.059 0.000 1.119 31 S HN -0.693 7.524 8.310 -0.040 0.068 0.470 32 A N -0.954 121.769 122.820 -0.160 0.000 2.566 32 A HA 0.339 4.620 4.320 -0.066 0.000 0.297 32 A C -2.068 175.458 177.584 -0.097 0.000 1.059 32 A CA 0.399 52.359 52.037 -0.128 0.000 0.691 32 A CB 2.903 21.795 19.000 -0.180 0.000 1.282 32 A HN 0.258 8.287 8.150 -0.203 0.000 0.401 33 T N 3.239 117.785 114.554 -0.013 0.000 2.864 33 T HA 0.400 4.808 4.350 0.097 0.000 0.289 33 T C -1.756 172.976 174.700 0.052 0.000 1.082 33 T CA -1.121 61.015 62.100 0.060 0.000 1.009 33 T CB 2.957 71.877 68.868 0.086 0.000 1.234 33 T HN -0.051 8.183 8.240 -0.009 0.000 0.526 34 A N 1.791 124.659 122.820 0.080 0.000 3.370 34 A HA 0.466 4.942 4.320 0.039 -0.132 0.295 34 A C -1.026 176.599 177.584 0.068 0.000 1.030 34 A CA -0.395 51.672 52.037 0.051 0.000 0.883 34 A CB 0.502 19.510 19.000 0.013 0.000 1.191 34 A HN 0.255 8.480 8.150 0.126 0.000 0.507 35 L N 0.671 121.936 121.223 0.069 0.000 2.453 35 L HA 0.154 4.536 4.340 0.069 0.000 0.261 35 L C -1.388 175.505 176.870 0.038 0.000 1.179 35 L CA -0.064 54.812 54.840 0.061 0.000 0.813 35 L CB 1.371 43.466 42.059 0.059 0.000 1.110 35 L HN -0.191 8.079 8.230 0.066 0.000 0.466 36 Q N -1.999 117.812 119.800 0.018 0.000 2.331 36 Q HA 0.457 4.819 4.340 0.037 0.000 0.272 36 Q C -1.840 174.178 176.000 0.029 0.000 1.062 36 Q CA -1.296 54.516 55.803 0.015 0.000 0.806 36 Q CB 2.848 31.573 28.738 -0.021 0.000 1.312 36 Q HN 0.075 8.350 8.270 0.008 0.000 0.431 37 c N 1.760 120.408 118.600 0.080 0.000 2.994 37 c HA 0.551 5.306 4.570 0.156 -0.091 0.305 37 c C -1.463 172.722 174.090 0.159 0.000 1.251 37 c CA -0.548 55.856 56.329 0.124 0.000 1.478 37 c CB 3.851 46.415 42.510 0.090 0.000 1.922 37 c HN 0.194 8.472 8.230 0.079 0.000 0.472 38 A N 1.977 124.914 122.820 0.196 0.000 2.252 38 A HA 0.357 4.771 4.320 0.156 0.000 0.309 38 A C -1.793 175.848 177.584 0.095 0.000 1.285 38 A CA -0.803 51.328 52.037 0.157 0.000 0.900 38 A CB 0.778 19.871 19.000 0.156 0.000 1.157 38 A HN 0.203 8.483 8.150 0.217 0.000 0.536 39 I N 4.724 125.339 120.570 0.075 0.000 2.529 39 I HA -0.001 4.197 4.170 0.046 0.000 0.284 39 I C -0.292 175.849 176.117 0.039 0.000 1.082 39 I CA -0.800 60.530 61.300 0.050 0.000 1.406 39 I CB -0.865 37.161 38.000 0.043 0.000 1.405 39 I HN -0.018 8.242 8.210 0.083 0.000 0.548 40 L N 4.598 125.838 121.223 0.028 0.000 2.211 40 L HA 0.265 4.614 4.340 0.015 0.000 0.259 40 L C 0.803 177.680 176.870 0.013 0.000 1.031 40 L CA -1.136 53.714 54.840 0.017 0.000 0.877 40 L CB 2.088 44.154 42.059 0.011 0.000 1.457 40 L HN -0.061 8.186 8.230 0.027 0.000 0.466 41 A N -0.558 122.266 122.820 0.007 0.000 1.902 41 A HA -0.234 4.090 4.320 0.007 0.000 0.217 41 A C 0.953 178.540 177.584 0.005 0.000 1.181 41 A CA 2.628 54.668 52.037 0.005 0.000 0.623 41 A CB -0.589 18.412 19.000 0.002 0.000 0.818 41 A HN 0.378 8.531 8.150 0.005 0.000 0.443 42 D N -4.512 115.890 120.400 0.004 0.000 2.269 42 D HA -0.137 4.504 4.640 0.002 0.000 0.208 42 D C 0.742 177.045 176.300 0.005 0.000 0.963 42 D CA -0.077 53.925 54.000 0.003 0.000 0.864 42 D CB -0.223 40.578 40.800 0.001 0.000 0.936 42 D HN -0.311 8.061 8.370 0.003 0.000 0.505 43 G N -0.860 107.946 108.800 0.009 0.000 2.160 43 G HA2 -0.332 3.637 3.960 0.016 0.000 0.251 43 G HA3 -0.332 3.633 3.960 0.008 0.000 0.251 43 G C -0.159 174.750 174.900 0.014 0.000 1.008 43 G CA 0.070 45.177 45.100 0.012 0.000 0.724 43 G HN -0.182 7.962 8.290 0.010 0.152 0.514 44 R N 0.146 120.656 120.500 0.016 0.000 2.539 44 R HA 0.015 4.365 4.340 0.016 0.000 0.275 44 R C 0.748 177.067 176.300 0.032 0.000 1.077 44 R CA -0.403 55.709 56.100 0.019 0.000 1.097 44 R CB 0.689 30.999 30.300 0.016 0.000 1.018 44 R HN -0.630 7.908 8.270 0.014 -0.260 0.483 45 G N 0.909 109.731 108.800 0.036 0.000 2.852 45 G HA2 -0.017 3.973 3.960 0.050 0.000 0.280 45 G HA3 -0.017 3.970 3.960 0.045 0.000 0.280 45 G C -1.412 173.530 174.900 0.070 0.000 0.731 45 G CA -0.319 44.811 45.100 0.049 0.000 2.037 45 G HN 0.550 8.858 8.290 0.030 0.000 0.560 46 A N 4.255 127.124 122.820 0.081 0.000 2.539 46 A HA 0.170 4.697 4.320 0.107 -0.143 0.306 46 A C -1.488 176.189 177.584 0.155 0.000 1.392 46 A CA -0.812 51.291 52.037 0.110 0.000 1.060 46 A CB -0.056 19.000 19.000 0.093 0.000 1.134 46 A HN -0.383 7.780 8.150 0.073 0.031 0.542 47 c N 2.453 121.142 118.600 0.150 0.000 2.498 47 c HA 0.330 4.985 4.570 0.142 0.000 0.316 47 c C -0.281 173.886 174.090 0.128 0.000 1.209 47 c CA -1.268 55.138 56.329 0.128 0.000 1.518 47 c CB 1.952 44.508 42.510 0.077 0.000 2.147 47 c HN -0.260 8.057 8.230 0.146 0.000 0.483 48 N N 2.027 120.769 118.700 0.070 0.000 2.520 48 N HA -0.008 4.810 4.740 0.131 0.000 0.273 48 N C 0.989 176.496 175.510 -0.004 0.000 1.155 48 N CA 0.420 53.498 53.050 0.047 0.000 0.967 48 N CB 1.586 40.025 38.487 -0.080 0.000 1.092 48 N HN 0.426 8.811 8.380 0.008 0.000 0.457 49 V N -1.051 118.840 119.914 -0.038 0.000 3.174 49 V HA 0.058 4.088 4.120 -0.150 0.000 0.254 49 V C 1.117 177.169 176.094 -0.071 0.000 1.120 49 V CA 1.512 63.726 62.300 -0.142 0.000 1.114 49 V CB -0.034 31.607 31.823 -0.303 0.000 0.756 49 V HN 0.305 8.489 8.190 -0.009 0.000 0.467 50 A N 0.338 123.169 122.820 0.018 0.000 2.067 50 A HA -0.102 4.319 4.320 0.168 0.000 0.217 50 A C 0.540 178.218 177.584 0.157 0.000 1.156 50 A CA 1.737 53.842 52.037 0.114 0.000 0.683 50 A CB -0.699 18.336 19.000 0.059 0.000 0.808 50 A HN 0.128 8.281 8.150 0.005 0.000 0.455 51 E N -3.291 116.968 120.200 0.099 0.000 2.502 51 E HA -0.022 4.341 4.350 0.023 0.000 0.194 51 E C -0.409 176.272 176.600 0.136 0.000 1.062 51 E CA -0.400 56.036 56.400 0.060 0.000 0.867 51 E CB -0.231 29.452 29.700 -0.029 0.000 0.888 51 E HN -0.009 8.387 8.360 0.059 0.000 0.510 52 F N -2.228 117.698 119.950 -0.040 0.000 2.480 52 F HA -0.109 4.474 4.527 0.094 0.000 0.319 52 F C -0.111 175.644 175.800 -0.075 0.000 1.230 52 F CA -0.274 57.734 58.000 0.014 0.000 1.285 52 F CB 0.245 39.238 39.000 -0.012 0.000 1.208 52 F HN -0.878 7.614 8.300 0.459 0.084 0.579 53 H N -1.071 117.864 119.070 -0.225 0.000 1.920 53 H HA -0.031 4.177 4.556 -0.580 0.000 0.186 53 H C -0.780 174.456 175.328 -0.154 0.000 0.924 53 H CA 0.699 56.550 56.048 -0.327 0.000 1.039 53 H CB 0.664 30.392 29.762 -0.056 0.000 1.126 53 H HN -0.280 8.156 8.280 0.260 0.000 0.379 54 D N -0.303 120.257 120.400 0.267 0.000 4.288 54 D HA -0.352 4.420 4.640 0.220 0.000 0.234 54 D C -1.388 175.087 176.300 0.292 0.000 1.054 54 D CA 0.846 55.004 54.000 0.262 0.000 1.227 54 D CB -0.623 40.357 40.800 0.300 0.000 0.788 54 D HN -0.152 8.411 8.370 0.320 0.000 0.393 55 F N 1.633 121.597 119.950 0.024 0.000 2.678 55 F HA 0.426 4.955 4.527 0.003 0.000 0.308 55 F C -1.818 173.974 175.800 -0.013 0.000 1.118 55 F CA -1.919 56.081 58.000 -0.000 0.000 0.959 55 F CB 1.601 40.593 39.000 -0.012 0.000 1.305 55 F HN -0.406 7.980 8.300 0.143 0.000 0.443 56 S N 1.273 116.911 115.700 -0.104 0.000 2.596 56 S HA -0.084 4.250 4.470 -0.226 0.000 0.260 56 S C -0.123 174.247 174.600 -0.382 0.000 1.336 56 S CA -0.446 57.624 58.200 -0.218 0.000 0.993 56 S CB 0.864 64.017 63.200 -0.079 0.000 0.923 56 S HN -0.102 8.255 8.310 0.078 0.000 0.567 57 L N 0.486 121.514 121.223 -0.325 0.000 2.397 57 L HA -0.003 4.105 4.340 -0.388 0.000 0.271 57 L C 0.886 177.630 176.870 -0.209 0.000 1.148 57 L CA 0.086 54.726 54.840 -0.333 0.000 0.825 57 L CB 0.645 42.462 42.059 -0.404 0.000 1.117 57 L HN 0.347 8.413 8.230 -0.272 0.000 0.456 58 S N 1.776 117.394 115.700 -0.137 0.000 2.428 58 S HA -0.189 4.267 4.470 -0.023 0.000 0.230 58 S C 0.391 174.935 174.600 -0.093 0.000 1.014 58 S CA 1.915 60.080 58.200 -0.059 0.000 0.957 58 S CB 0.459 63.657 63.200 -0.004 0.000 0.784 58 S HN 0.138 8.362 8.310 -0.143 0.000 0.499 59 G N -2.068 106.632 108.800 -0.166 0.000 4.187 59 G HA2 -0.023 3.842 3.960 -0.160 0.000 0.174 59 G HA3 -0.023 3.885 3.960 -0.087 0.000 0.174 59 G C -0.840 173.863 174.900 -0.330 0.000 0.947 59 G CA -0.039 44.959 45.100 -0.170 0.000 0.940 59 G HN -0.227 7.896 8.290 -0.214 0.039 0.410 60 G N -0.597 108.027 108.800 -0.293 0.000 4.731 60 G HA2 -0.041 3.484 3.960 -0.726 0.000 0.219 60 G HA3 -0.041 3.884 3.960 -0.060 0.000 0.219 60 G C -2.576 172.254 174.900 -0.117 0.000 0.668 60 G CA 0.274 45.189 45.100 -0.308 0.000 0.964 60 G HN -0.278 7.895 8.290 -0.195 0.000 0.679 61 E N -2.365 117.761 120.200 -0.124 0.000 2.446 61 E HA 0.417 4.851 4.350 -0.053 -0.116 0.276 61 E C -2.128 174.424 176.600 -0.081 0.000 0.969 61 E CA -1.237 55.124 56.400 -0.065 0.000 0.800 61 E CB 4.107 33.793 29.700 -0.022 0.000 1.341 61 E HN -0.509 7.756 8.360 -0.159 0.000 0.460 62 G N 0.047 108.824 108.800 -0.038 0.000 4.002 62 G HA2 0.119 4.160 3.960 0.134 0.000 0.280 62 G HA3 0.119 3.990 3.960 -0.149 0.000 0.280 62 G C -1.382 173.587 174.900 0.116 0.000 3.418 62 G CA 0.714 45.828 45.100 0.022 0.000 0.589 62 G HN 0.147 8.423 8.290 -0.023 0.000 0.283 63 T N 3.705 118.328 114.554 0.115 0.000 2.918 63 T HA 0.198 4.686 4.350 0.032 -0.119 0.302 63 T C -0.179 174.558 174.700 0.062 0.000 1.045 63 T CA -0.129 62.007 62.100 0.060 0.000 1.114 63 T CB 1.182 70.065 68.868 0.025 0.000 0.965 63 T HN -0.248 8.054 8.240 0.104 0.000 0.540 64 T N 2.881 117.422 114.554 -0.022 0.000 3.159 64 T HA 0.218 4.478 4.350 -0.150 0.000 0.343 64 T C -2.032 172.571 174.700 -0.162 0.000 1.364 64 T CA -0.269 61.746 62.100 -0.141 0.000 1.102 64 T CB 1.309 70.035 68.868 -0.237 0.000 1.263 64 T HN 0.062 8.287 8.240 -0.025 0.000 0.477 65 S N 7.838 123.444 115.700 -0.156 0.000 2.411 65 S HA 0.308 4.881 4.470 -0.064 -0.141 0.294 65 S C -0.485 174.072 174.600 -0.072 0.000 1.115 65 S CA 0.070 58.220 58.200 -0.084 0.000 1.071 65 S CB 0.667 63.842 63.200 -0.042 0.000 0.967 65 S HN 0.194 8.408 8.310 -0.161 0.000 0.488 66 V N 7.042 126.927 119.914 -0.048 0.000 2.630 66 V HA 0.145 4.322 4.120 0.096 0.000 0.305 66 V C -0.982 175.128 176.094 0.026 0.000 1.046 66 V CA -1.653 60.657 62.300 0.016 0.000 0.934 66 V CB 2.829 34.646 31.823 -0.009 0.000 1.003 66 V HN 0.281 8.441 8.190 -0.050 0.000 0.451 67 V N 3.431 123.369 119.914 0.040 0.000 2.743 67 V HA 0.121 4.262 4.120 0.035 0.000 0.301 67 V C -0.076 176.036 176.094 0.030 0.000 1.057 67 V CA -2.005 60.316 62.300 0.034 0.000 1.006 67 V CB 0.685 32.528 31.823 0.033 0.000 1.024 67 V HN 0.158 8.383 8.190 0.058 0.000 0.473 68 V N -0.249 119.699 119.914 0.057 0.000 2.443 68 V HA 0.353 4.520 4.120 0.079 0.000 0.272 68 V C -0.811 175.370 176.094 0.144 0.000 1.002 68 V CA -1.236 61.122 62.300 0.096 0.000 0.840 68 V CB 0.646 32.533 31.823 0.108 0.000 1.042 68 V HN -0.093 8.133 8.190 0.060 0.000 0.446 69 R N 4.115 124.721 120.500 0.176 0.000 2.500 69 R HA 0.151 4.573 4.340 0.138 0.000 0.275 69 R C 0.687 177.133 176.300 0.242 0.000 1.051 69 R CA -0.938 55.279 56.100 0.195 0.000 1.088 69 R CB 0.672 31.099 30.300 0.211 0.000 1.063 69 R HN -0.072 8.292 8.270 0.157 0.000 0.511 70 R N 1.238 121.817 120.500 0.131 0.000 2.189 70 R HA -0.145 4.219 4.340 0.041 0.000 0.223 70 R C -1.201 175.087 176.300 -0.020 0.000 1.092 70 R CA 1.426 57.551 56.100 0.042 0.000 0.989 70 R CB 0.371 30.664 30.300 -0.013 0.000 0.876 70 R HN 0.151 8.646 8.270 0.101 -0.165 0.457 71 S N -5.892 109.817 115.700 0.015 0.000 2.537 71 S HA 0.257 4.476 4.470 -0.419 0.000 0.271 71 S C -1.414 173.191 174.600 0.009 0.000 1.148 71 S CA -0.529 57.578 58.200 -0.155 0.000 0.868 71 S CB 2.524 65.663 63.200 -0.103 0.000 1.115 71 S HN -0.671 7.661 8.310 0.113 0.046 0.461 72 F N 0.090 120.059 119.950 0.032 0.000 2.665 72 F HA 0.313 4.863 4.527 0.038 0.000 0.308 72 F C -1.227 174.599 175.800 0.043 0.000 1.112 72 F CA -1.013 57.012 58.000 0.041 0.000 0.972 72 F CB 1.339 40.371 39.000 0.053 0.000 1.295 72 F HN 0.058 7.955 8.300 -0.672 0.000 0.440 73 T N 4.298 119.003 114.554 0.251 0.000 2.754 73 T HA -0.042 4.368 4.350 0.101 0.000 0.282 73 T C 0.769 175.617 174.700 0.247 0.000 0.923 73 T CA 0.844 63.049 62.100 0.175 0.000 1.164 73 T CB -0.407 68.549 68.868 0.145 0.000 0.873 73 T HN 0.319 8.711 8.240 0.252 0.000 0.537 74 G N 5.255 114.176 108.800 0.200 0.000 2.569 74 G HA2 -0.004 4.148 3.960 0.319 0.000 0.249 74 G HA3 -0.004 4.055 3.960 0.165 0.000 0.249 74 G C -2.500 172.507 174.900 0.179 0.000 1.216 74 G CA -0.435 44.799 45.100 0.223 0.000 0.845 74 G HN -0.421 7.938 8.290 0.115 0.000 0.568 75 Y N 0.557 120.902 120.300 0.075 0.000 2.331 75 Y HA 0.174 4.743 4.550 0.033 0.000 0.326 75 Y C -1.709 174.210 175.900 0.032 0.000 1.020 75 Y CA -0.434 57.690 58.100 0.040 0.000 1.136 75 Y CB 3.326 41.801 38.460 0.024 0.000 1.157 75 Y HN -0.602 7.830 8.280 0.254 0.000 0.444 76 V N 8.585 128.514 119.914 0.024 0.000 2.333 76 V HA 0.138 4.306 4.120 0.079 0.000 0.274 76 V C -0.487 175.654 176.094 0.078 0.000 1.028 76 V CA -0.761 61.566 62.300 0.045 0.000 0.851 76 V CB 0.190 32.003 31.823 -0.017 0.000 1.000 76 V HN 0.406 8.485 8.190 -0.186 0.000 0.456 77 M N 6.519 126.190 119.600 0.118 0.000 7.319 77 M HA -0.387 4.149 4.480 0.093 0.000 0.164 77 M C -2.078 174.321 176.300 0.165 0.000 0.480 77 M CA 0.876 56.240 55.300 0.106 0.000 1.311 77 M CB -0.884 31.749 32.600 0.054 0.000 0.421 77 M HN 0.426 8.782 8.290 0.110 0.000 0.195 78 P HA 0.006 4.522 4.420 0.159 0.000 0.233 78 P C -0.607 176.765 177.300 0.121 0.000 1.167 78 P CA 1.294 64.466 63.100 0.119 0.000 0.770 78 P CB 0.284 32.011 31.700 0.046 0.000 0.837 79 D N -2.180 118.268 120.400 0.080 0.000 2.162 79 D HA -0.045 4.620 4.640 0.042 0.000 0.203 79 D C 0.824 177.138 176.300 0.025 0.000 0.967 79 D CA 0.841 54.868 54.000 0.045 0.000 0.840 79 D CB 0.515 41.330 40.800 0.024 0.000 0.972 79 D HN -0.275 8.082 8.370 0.072 0.056 0.482 80 G N 0.331 109.131 108.800 -0.002 0.000 2.642 80 G HA2 -0.233 3.728 3.960 -0.176 0.000 0.231 80 G HA3 -0.233 3.655 3.960 -0.121 0.000 0.231 80 G C -2.106 172.752 174.900 -0.070 0.000 1.338 80 G CA -0.726 44.315 45.100 -0.100 0.000 0.883 80 G HN -0.739 7.566 8.290 0.024 0.000 0.570 81 P HA 0.117 4.466 4.420 -0.117 0.000 0.272 81 P C -0.909 176.280 177.300 -0.185 0.000 1.230 81 P CA -0.443 62.588 63.100 -0.116 0.000 0.788 81 P CB 0.730 32.385 31.700 -0.075 0.000 0.949 82 E N 0.805 120.862 120.200 -0.239 0.000 2.373 82 E HA -0.171 3.926 4.350 -0.422 0.000 0.267 82 E C 0.575 177.086 176.600 -0.149 0.000 1.032 82 E CA 0.155 56.380 56.400 -0.292 0.000 0.889 82 E CB 0.470 30.007 29.700 -0.271 0.000 0.984 82 E HN -0.054 8.187 8.360 -0.200 0.000 0.425 83 V N 2.030 121.872 119.914 -0.120 0.000 2.488 83 V HA 0.017 4.101 4.120 -0.061 0.000 0.246 83 V C 0.421 176.487 176.094 -0.047 0.000 1.046 83 V CA 0.186 62.447 62.300 -0.065 0.000 1.053 83 V CB 0.528 32.325 31.823 -0.043 0.000 0.679 83 V HN 0.602 8.705 8.190 -0.145 0.000 0.458 84 G N -0.042 108.736 108.800 -0.038 0.000 2.582 84 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.222 84 G HA3 -0.289 3.657 3.960 -0.022 0.000 0.222 84 G C -1.494 173.397 174.900 -0.015 0.000 1.311 84 G CA -0.885 44.204 45.100 -0.018 0.000 0.915 84 G HN -0.635 7.630 8.290 -0.041 0.000 0.528 85 A N 0.279 123.088 122.820 -0.019 0.000 2.515 85 A HA -0.085 4.210 4.320 -0.042 0.000 0.263 85 A C -0.470 177.067 177.584 -0.078 0.000 1.096 85 A CA 0.634 52.646 52.037 -0.043 0.000 0.769 85 A CB -0.226 18.756 19.000 -0.031 0.000 1.040 85 A HN 0.189 8.331 8.150 -0.012 0.000 0.505 86 V N 5.001 124.833 119.914 -0.137 0.000 2.709 86 V HA 0.263 4.313 4.120 -0.117 0.000 0.308 86 V C -1.640 174.298 176.094 -0.259 0.000 1.062 86 V CA -1.809 60.397 62.300 -0.156 0.000 0.901 86 V CB 4.287 36.041 31.823 -0.116 0.000 1.003 86 V HN -0.056 8.031 8.190 -0.172 0.000 0.425 87 D N 5.782 126.066 120.400 -0.194 0.000 2.255 87 D HA 0.250 4.734 4.640 -0.261 0.000 0.249 87 D C -0.223 175.965 176.300 -0.185 0.000 1.078 87 D CA 0.928 54.804 54.000 -0.207 0.000 0.896 87 D CB 1.604 42.321 40.800 -0.138 0.000 1.194 87 D HN 0.135 8.421 8.370 -0.140 0.000 0.429 88 c N 2.843 121.336 118.600 -0.179 0.000 2.485 88 c HA -0.202 4.346 4.570 -0.036 0.000 0.278 88 c C 0.994 175.093 174.090 0.016 0.000 1.356 88 c CA 1.331 57.634 56.329 -0.043 0.000 1.747 88 c CB -0.240 42.314 42.510 0.073 0.000 2.001 88 c HN 0.433 8.538 8.230 -0.208 0.000 0.501 89 D N -0.329 120.033 120.400 -0.062 0.000 2.224 89 D HA -0.210 4.446 4.640 0.027 0.000 0.205 89 D C 1.110 177.393 176.300 -0.028 0.000 0.965 89 D CA 2.767 56.727 54.000 -0.066 0.000 0.852 89 D CB 0.104 40.771 40.800 -0.222 0.000 0.947 89 D HN 0.446 8.741 8.370 -0.126 0.000 0.494 90 T N -5.134 109.395 114.554 -0.043 0.000 2.985 90 T HA -0.082 4.252 4.350 -0.026 0.000 0.266 90 T C 0.003 174.697 174.700 -0.009 0.000 1.076 90 T CA 0.312 62.394 62.100 -0.029 0.000 1.135 90 T CB 0.012 68.853 68.868 -0.044 0.000 0.890 90 T HN -0.226 7.942 8.240 -0.064 0.033 0.480 91 A N 2.450 125.269 122.820 -0.000 0.000 2.406 91 A HA 0.073 4.396 4.320 0.004 0.000 0.243 91 A C -1.168 176.433 177.584 0.028 0.000 1.082 91 A CA -1.574 50.471 52.037 0.013 0.000 0.786 91 A CB 0.217 19.231 19.000 0.023 0.000 1.029 91 A HN -0.656 7.491 8.150 -0.005 0.000 0.495 92 P HA -0.090 4.347 4.420 0.028 0.000 0.215 92 P C 0.753 178.076 177.300 0.037 0.000 1.157 92 P CA 0.739 63.856 63.100 0.028 0.000 0.856 92 P CB 0.653 32.365 31.700 0.020 0.000 0.786 93 G N -1.917 106.905 108.800 0.037 0.000 2.394 93 G HA2 -0.144 3.837 3.960 0.036 0.000 0.215 93 G HA3 -0.144 3.839 3.960 0.038 0.000 0.215 93 G C -0.257 174.678 174.900 0.057 0.000 1.165 93 G CA -0.085 45.039 45.100 0.041 0.000 0.784 93 G HN 0.146 8.456 8.290 0.033 0.000 0.535 94 G N -0.415 108.428 108.800 0.071 0.000 2.796 94 G HA2 -0.373 3.794 3.960 0.113 0.000 0.571 94 G HA3 -0.373 3.662 3.960 0.125 0.000 0.571 94 G C -0.606 174.360 174.900 0.110 0.000 1.370 94 G CA -0.890 44.273 45.100 0.107 0.000 0.856 94 G HN -0.540 7.786 8.290 0.061 0.000 0.538 95 c N 1.692 120.383 118.600 0.151 0.000 2.644 95 c HA 0.007 4.822 4.570 0.156 -0.151 0.417 95 c C -0.457 173.686 174.090 0.090 0.000 1.304 95 c CA 0.747 57.168 56.329 0.153 0.000 2.035 95 c CB -0.578 42.069 42.510 0.228 0.000 2.673 95 c HN 0.030 8.377 8.230 0.195 0.000 0.602 96 E N 1.440 121.686 120.200 0.078 0.000 2.291 96 E HA 0.321 4.688 4.350 0.029 0.000 0.276 96 E C -1.391 175.237 176.600 0.047 0.000 0.896 96 E CA -0.832 55.596 56.400 0.047 0.000 0.774 96 E CB 3.922 33.649 29.700 0.045 0.000 1.227 96 E HN -0.046 8.370 8.360 0.095 0.000 0.413 97 I N 4.375 124.965 120.570 0.033 0.000 2.529 97 I HA -0.012 4.177 4.170 0.032 0.000 0.284 97 I C -1.079 175.060 176.117 0.036 0.000 1.082 97 I CA -1.673 59.644 61.300 0.029 0.000 1.406 97 I CB -0.642 37.368 38.000 0.015 0.000 1.405 97 I HN 0.006 8.229 8.210 0.022 0.000 0.548 98 V N 5.815 125.754 119.914 0.042 0.000 2.588 98 V HA 0.247 4.402 4.120 0.059 0.000 0.304 98 V C -1.514 174.608 176.094 0.047 0.000 1.042 98 V CA -1.851 60.481 62.300 0.054 0.000 0.877 98 V CB 2.111 33.971 31.823 0.063 0.000 0.996 98 V HN -0.014 8.200 8.190 0.039 0.000 0.425 99 V N 4.267 124.209 119.914 0.046 0.000 2.656 99 V HA 0.459 4.730 4.120 0.031 -0.133 0.307 99 V C -0.627 175.491 176.094 0.040 0.000 1.051 99 V CA -1.804 60.514 62.300 0.031 0.000 0.893 99 V CB 1.997 33.827 31.823 0.012 0.000 0.999 99 V HN 0.142 8.364 8.190 0.054 0.000 0.426 100 G N 4.034 112.854 108.800 0.033 0.000 2.442 100 G HA2 0.094 4.071 3.960 0.028 0.000 0.296 100 G HA3 0.094 4.226 3.960 0.066 -0.132 0.296 100 G C -2.029 172.888 174.900 0.028 0.000 1.564 100 G CA 0.311 45.434 45.100 0.040 0.000 0.828 100 G HN -0.487 7.818 8.290 0.025 0.000 0.571 101 G N -1.526 107.288 108.800 0.024 0.000 2.588 101 G HA2 0.124 4.192 3.960 0.001 0.000 0.278 101 G HA3 0.124 4.094 3.960 0.017 0.000 0.278 101 G C -0.318 174.597 174.900 0.027 0.000 1.307 101 G CA -1.149 43.960 45.100 0.016 0.000 1.016 101 G HN 0.253 8.560 8.290 0.028 0.000 0.503 102 N N -1.596 117.116 118.700 0.021 0.000 2.457 102 N HA -0.174 4.581 4.740 0.025 0.000 0.180 102 N C 1.155 176.682 175.510 0.027 0.000 1.050 102 N CA 1.799 54.863 53.050 0.023 0.000 0.906 102 N CB -0.067 38.431 38.487 0.017 0.000 0.968 102 N HN 0.332 8.720 8.380 0.014 0.000 0.445 103 T N -2.871 111.701 114.554 0.030 0.000 2.612 103 T HA -0.129 4.238 4.350 0.028 0.000 0.259 103 T C 0.775 175.500 174.700 0.042 0.000 1.065 103 T CA 1.308 63.428 62.100 0.032 0.000 1.167 103 T CB 0.105 68.992 68.868 0.032 0.000 0.863 103 T HN -0.132 8.080 8.240 0.029 0.046 0.407 104 G N -0.737 108.097 108.800 0.057 0.000 4.719 104 G HA2 -0.102 3.904 3.960 0.076 0.000 0.220 104 G HA3 -0.102 3.905 3.960 0.078 0.000 0.220 104 G C -0.991 173.996 174.900 0.145 0.000 0.663 104 G CA -0.213 44.938 45.100 0.084 0.000 0.969 104 G HN -0.444 7.879 8.290 0.055 0.000 0.716 105 E N 0.895 121.161 120.200 0.109 0.000 2.392 105 E HA 0.145 4.537 4.350 0.070 0.000 0.259 105 E C -1.068 175.639 176.600 0.179 0.000 1.108 105 E CA 0.257 56.712 56.400 0.091 0.000 0.916 105 E CB 1.415 31.125 29.700 0.017 0.000 0.989 105 E HN 0.050 8.455 8.360 0.074 0.000 0.432 106 Y N -1.979 118.326 120.300 0.008 0.000 2.609 106 Y HA 0.373 5.058 4.550 0.009 -0.130 0.336 106 Y C -1.246 174.658 175.900 0.007 0.000 1.129 106 Y CA -1.125 56.980 58.100 0.008 0.000 1.040 106 Y CB 1.850 40.315 38.460 0.009 0.000 1.310 106 Y HN 0.159 8.304 8.280 -0.224 0.000 0.460 107 G N 0.714 109.580 108.800 0.110 0.000 3.748 107 G HA2 -0.026 3.935 3.960 0.001 0.000 0.292 107 G HA3 -0.026 3.917 3.960 -0.028 0.000 0.292 107 G C -1.497 173.444 174.900 0.069 0.000 3.340 107 G CA 0.330 45.445 45.100 0.026 0.000 0.603 107 G HN 0.202 8.605 8.290 0.188 0.000 0.290 108 N N 1.732 120.498 118.700 0.111 0.000 2.415 108 N HA 0.054 4.978 4.740 0.069 -0.143 0.248 108 N C -0.718 174.817 175.510 0.043 0.000 1.271 108 N CA -0.066 53.030 53.050 0.077 0.000 0.913 108 N CB 0.814 39.354 38.487 0.087 0.000 1.129 108 N HN -0.165 8.319 8.380 0.174 0.000 0.444 109 A N 0.349 123.186 122.820 0.028 0.000 2.604 109 A HA 0.110 4.436 4.320 0.009 0.000 0.285 109 A C -1.754 175.829 177.584 -0.001 0.000 1.095 109 A CA 0.621 52.664 52.037 0.010 0.000 0.842 109 A CB 1.641 20.644 19.000 0.004 0.000 1.385 109 A HN 0.014 8.183 8.150 0.032 0.000 0.404 110 A N 2.531 125.346 122.820 -0.008 0.000 2.366 110 A HA 0.001 4.308 4.320 -0.023 0.000 0.249 110 A C -0.363 177.184 177.584 -0.061 0.000 1.084 110 A CA -0.290 51.730 52.037 -0.028 0.000 0.794 110 A CB 0.440 19.426 19.000 -0.024 0.000 1.034 110 A HN 0.041 8.190 8.150 -0.002 0.000 0.491 111 I N -3.508 116.995 120.570 -0.111 0.000 3.237 111 I HA 0.651 4.740 4.170 -0.135 0.000 0.308 111 I C -0.283 175.658 176.117 -0.294 0.000 1.093 111 I CA -1.590 59.600 61.300 -0.183 0.000 1.001 111 I CB 2.614 40.498 38.000 -0.194 0.000 1.245 111 I HN 0.252 8.395 8.210 -0.111 0.000 0.485 112 S N -0.184 115.297 115.700 -0.366 0.000 2.626 112 S HA 0.232 4.402 4.470 -0.499 0.000 0.275 112 S C -0.610 173.783 174.600 -0.345 0.000 1.175 112 S CA 0.031 58.002 58.200 -0.380 0.000 0.982 112 S CB 1.927 65.037 63.200 -0.149 0.000 1.093 112 S HN 0.052 8.182 8.310 -0.301 0.000 0.472 113 F N 3.346 123.309 119.950 0.022 0.000 2.406 113 F HA 0.332 5.004 4.527 0.022 -0.132 0.327 113 F C 1.991 177.801 175.800 0.016 0.000 1.153 113 F CA 0.162 58.174 58.000 0.020 0.000 1.218 113 F CB 0.673 39.685 39.000 0.020 0.000 1.215 113 F HN 0.095 8.045 8.300 -0.583 0.000 0.570 114 G N 0.000 108.919 108.800 0.199 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 4.015 3.960 0.091 0.000 0.244 114 G CA 0.000 45.166 45.100 0.110 0.000 0.502 114 G HN 0.000 8.427 8.290 0.228 0.000 0.925