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 2g0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYDVGQcAWV DTGVLAcNPA DATA SEQUENCE DFSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFN 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 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 A N 2.186 124.998 122.820 -0.014 0.000 2.274 2 A HA 0.527 4.966 4.320 -0.039 -0.142 0.309 2 A C -1.438 176.125 177.584 -0.035 0.000 1.226 2 A CA -1.992 50.026 52.037 -0.032 0.000 0.853 2 A CB 0.360 19.338 19.000 -0.036 0.000 1.146 2 A HN 0.148 8.289 8.150 -0.014 0.000 0.518 3 P HA -0.143 4.263 4.420 -0.023 0.000 0.286 3 P C -1.262 176.007 177.300 -0.051 0.000 1.293 3 P CA -0.839 62.232 63.100 -0.048 0.000 0.770 3 P CB 1.075 32.733 31.700 -0.070 0.000 1.206 4 T N 0.848 115.379 114.554 -0.038 0.000 2.753 4 T HA 0.097 4.428 4.350 -0.032 0.000 0.297 4 T C -1.654 173.023 174.700 -0.038 0.000 0.981 4 T CA -0.531 61.550 62.100 -0.032 0.000 0.956 4 T CB 0.085 68.942 68.868 -0.018 0.000 0.936 4 T HN 0.426 8.547 8.240 -0.029 0.102 0.463 5 A N 7.707 130.501 122.820 -0.043 0.000 2.371 5 A HA 1.008 5.457 4.320 -0.036 -0.150 0.311 5 A C -1.232 176.336 177.584 -0.026 0.000 1.068 5 A CA -2.077 49.935 52.037 -0.041 0.000 0.744 5 A CB 3.179 22.140 19.000 -0.065 0.000 1.239 5 A HN 0.126 8.252 8.150 -0.041 0.000 0.435 6 T N 1.510 116.053 114.554 -0.018 0.000 2.733 6 T HA 0.261 4.603 4.350 -0.012 0.000 0.294 6 T C -0.626 174.068 174.700 -0.010 0.000 0.956 6 T CA -0.944 61.149 62.100 -0.012 0.000 0.987 6 T CB 0.308 69.170 68.868 -0.009 0.000 0.920 6 T HN 0.643 8.789 8.240 -0.017 0.084 0.470 7 V N 2.455 122.363 119.914 -0.009 0.000 2.667 7 V HA 0.558 4.752 4.120 -0.005 -0.077 0.308 7 V C -0.790 175.299 176.094 -0.010 0.000 1.048 7 V CA -2.797 59.499 62.300 -0.007 0.000 0.928 7 V CB 2.671 34.492 31.823 -0.003 0.000 1.004 7 V HN 0.174 8.358 8.190 -0.010 0.000 0.444 8 T N 4.055 118.602 114.554 -0.011 0.000 2.748 8 T HA 0.158 4.499 4.350 -0.016 0.000 0.304 8 T C -1.142 173.542 174.700 -0.027 0.000 1.041 8 T CA -1.442 60.648 62.100 -0.017 0.000 1.033 8 T CB 0.324 69.182 68.868 -0.017 0.000 0.995 8 T HN 0.049 8.262 8.240 -0.008 0.022 0.536 9 P HA 0.083 4.477 4.420 -0.044 0.000 0.276 9 P C -1.463 175.792 177.300 -0.075 0.000 1.264 9 P CA 0.178 63.250 63.100 -0.047 0.000 0.769 9 P CB -0.068 31.607 31.700 -0.041 0.000 0.840 10 S N 1.872 117.509 115.700 -0.105 0.000 2.819 10 S HA 0.056 4.420 4.470 -0.177 0.000 0.249 10 S C -0.405 174.015 174.600 -0.300 0.000 1.030 10 S CA -0.051 58.039 58.200 -0.185 0.000 1.052 10 S CB 0.911 64.018 63.200 -0.155 0.000 1.017 10 S HN 0.092 8.350 8.310 -0.087 0.000 0.576 11 S N 0.094 115.677 115.700 -0.194 0.000 2.439 11 S HA 0.326 4.900 4.470 -0.253 -0.255 0.282 11 S C 1.073 175.575 174.600 -0.162 0.000 1.170 11 S CA -0.371 57.721 58.200 -0.180 0.000 1.054 11 S CB 0.103 63.257 63.200 -0.077 0.000 0.956 11 S HN -0.585 7.592 8.310 -0.127 0.057 0.490 12 G N 4.455 113.136 108.800 -0.198 0.000 2.130 12 G HA2 -0.382 3.614 3.960 -0.042 0.000 0.216 12 G HA3 -0.382 3.575 3.960 -0.066 -0.036 0.216 12 G C -1.613 173.212 174.900 -0.124 0.000 0.999 12 G CA -0.043 44.995 45.100 -0.103 0.000 0.686 12 G HN 0.185 8.300 8.290 -0.299 -0.005 0.515 13 L N -1.039 120.034 121.223 -0.250 0.000 2.307 13 L HA 0.230 4.513 4.340 -0.095 0.000 0.284 13 L C -0.711 176.091 176.870 -0.115 0.000 1.023 13 L CA -0.944 53.790 54.840 -0.178 0.000 0.810 13 L CB 0.584 42.522 42.059 -0.201 0.000 1.231 13 L HN -0.881 7.049 8.230 -0.449 0.030 0.423 14 S N 1.344 117.047 115.700 0.005 0.000 2.681 14 S HA 0.087 4.674 4.470 0.195 0.000 0.270 14 S C -0.686 173.974 174.600 0.100 0.000 1.209 14 S CA -0.596 57.661 58.200 0.095 0.000 0.988 14 S CB 1.529 64.767 63.200 0.064 0.000 1.006 14 S HN 0.284 8.589 8.310 -0.008 0.000 0.558 15 D N -0.788 119.689 120.400 0.129 0.000 2.474 15 D HA -0.295 4.673 4.640 0.157 -0.234 0.232 15 D C 1.276 177.619 176.300 0.070 0.000 1.177 15 D CA 2.460 56.529 54.000 0.115 0.000 0.876 15 D CB 0.355 41.210 40.800 0.093 0.000 1.208 15 D HN 0.012 8.460 8.370 0.130 0.000 0.464 16 G N 5.524 114.363 108.800 0.065 0.000 2.258 16 G HA2 -0.342 3.641 3.960 0.038 0.000 0.233 16 G HA3 -0.342 3.637 3.960 0.032 0.000 0.233 16 G C 0.116 175.033 174.900 0.028 0.000 1.006 16 G CA -0.112 45.012 45.100 0.040 0.000 0.620 16 G HN -0.090 8.250 8.290 0.083 0.000 0.511 17 T N 3.860 118.429 114.554 0.025 0.000 2.900 17 T HA -0.128 4.219 4.350 -0.005 0.000 0.307 17 T C -1.373 173.331 174.700 0.007 0.000 1.065 17 T CA 2.223 64.323 62.100 0.000 0.000 1.105 17 T CB 0.728 69.576 68.868 -0.034 0.000 0.979 17 T HN -0.515 7.646 8.240 0.039 0.102 0.544 18 V N 1.665 121.577 119.914 -0.004 0.000 2.444 18 V HA 0.484 4.612 4.120 0.013 0.000 0.294 18 V C -1.639 174.451 176.094 -0.007 0.000 1.022 18 V CA -2.095 60.206 62.300 0.002 0.000 0.850 18 V CB 0.830 32.654 31.823 0.002 0.000 0.992 18 V HN 0.018 8.201 8.190 -0.012 0.000 0.426 19 V N 3.917 123.831 119.914 0.000 0.000 2.347 19 V HA 0.354 4.464 4.120 -0.017 0.000 0.280 19 V C -1.707 174.390 176.094 0.004 0.000 1.021 19 V CA -2.410 59.888 62.300 -0.005 0.000 0.847 19 V CB 2.061 33.883 31.823 -0.002 0.000 0.990 19 V HN 0.903 9.102 8.190 0.014 0.000 0.444 20 K N 7.964 128.364 120.400 -0.001 0.000 2.237 20 K HA 0.128 4.451 4.320 0.006 0.000 0.270 20 K C -1.398 175.204 176.600 0.003 0.000 1.015 20 K CA -0.461 55.827 56.287 0.002 0.000 0.949 20 K CB 1.316 33.815 32.500 -0.001 0.000 0.976 20 K HN 0.457 8.703 8.250 -0.007 0.000 0.472 21 V N 3.848 123.766 119.914 0.005 0.000 2.509 21 V HA 0.134 4.252 4.120 -0.003 0.000 0.289 21 V C -2.822 173.270 176.094 -0.003 0.000 1.026 21 V CA -1.004 61.297 62.300 0.001 0.000 0.872 21 V CB 3.212 35.041 31.823 0.009 0.000 1.017 21 V HN 0.068 8.262 8.190 0.008 0.000 0.436 22 A N 8.859 131.673 122.820 -0.011 0.000 2.311 22 A HA 0.845 5.342 4.320 -0.003 -0.179 0.306 22 A C -1.258 176.310 177.584 -0.026 0.000 1.189 22 A CA -2.153 49.878 52.037 -0.010 0.000 0.791 22 A CB 2.591 21.588 19.000 -0.004 0.000 1.172 22 A HN 0.269 8.287 8.150 -0.013 0.124 0.481 23 G N 0.719 109.496 108.800 -0.037 0.000 2.395 23 G HA2 0.261 4.232 3.960 -0.081 0.000 0.283 23 G HA3 0.261 4.156 3.960 -0.108 0.000 0.283 23 G C -2.122 172.761 174.900 -0.029 0.000 1.178 23 G CA -1.083 43.977 45.100 -0.067 0.000 0.837 23 G HN -0.126 8.151 8.290 -0.023 0.000 0.518 24 A N 2.326 125.128 122.820 -0.030 0.000 2.446 24 A HA 0.407 4.729 4.320 0.004 0.000 0.282 24 A C -1.398 176.183 177.584 -0.006 0.000 1.102 24 A CA -0.771 51.261 52.037 -0.008 0.000 0.737 24 A CB 1.451 20.446 19.000 -0.007 0.000 1.212 24 A HN 0.637 8.638 8.150 -0.048 0.120 0.434 25 G N 3.024 111.830 108.800 0.011 0.000 2.138 25 G HA2 -0.313 3.660 3.960 0.022 0.000 0.193 25 G HA3 -0.313 3.652 3.960 0.008 0.000 0.193 25 G C -1.114 173.805 174.900 0.032 0.000 0.998 25 G CA -0.042 45.069 45.100 0.017 0.000 0.668 25 G HN -0.018 8.285 8.290 0.021 0.000 0.516 26 L N -2.076 119.178 121.223 0.051 0.000 2.431 26 L HA 0.146 4.545 4.340 0.098 0.000 0.260 26 L C -0.574 176.405 176.870 0.182 0.000 1.098 26 L CA -1.011 53.901 54.840 0.120 0.000 0.800 26 L CB 0.173 42.280 42.059 0.079 0.000 1.210 26 L HN -0.803 7.452 8.230 0.042 0.000 0.465 27 Q N -0.371 119.577 119.800 0.248 0.000 2.262 27 Q HA -0.289 4.101 4.340 0.084 0.000 0.298 27 Q C 0.019 176.077 176.000 0.096 0.000 1.083 27 Q CA 0.926 56.806 55.803 0.127 0.000 0.962 27 Q CB 0.302 29.079 28.738 0.065 0.000 1.104 27 Q HN -0.275 8.214 8.270 0.366 0.000 0.376 28 A N 4.920 127.774 122.820 0.056 0.000 2.450 28 A HA -0.020 4.425 4.320 0.062 -0.088 0.255 28 A C 0.780 178.369 177.584 0.008 0.000 1.096 28 A CA 0.263 52.325 52.037 0.041 0.000 0.778 28 A CB -0.033 18.986 19.000 0.031 0.000 1.031 28 A HN 0.224 8.402 8.150 0.047 0.000 0.494 29 G N 3.674 112.476 108.800 0.004 0.000 2.162 29 G HA2 -0.428 3.640 3.960 -0.011 0.000 0.260 29 G HA3 -0.428 3.521 3.960 -0.018 0.000 0.260 29 G C -0.675 174.185 174.900 -0.067 0.000 0.976 29 G CA 0.170 45.258 45.100 -0.021 0.000 0.655 29 G HN 0.200 8.403 8.290 0.025 0.103 0.533 30 T N 2.827 117.311 114.554 -0.117 0.000 2.909 30 T HA 0.098 4.323 4.350 -0.208 0.000 0.286 30 T C -1.336 173.111 174.700 -0.421 0.000 1.002 30 T CA 0.558 62.493 62.100 -0.275 0.000 1.074 30 T CB 1.433 70.089 68.868 -0.353 0.000 0.984 30 T HN -0.674 7.459 8.240 -0.065 0.067 0.495 31 A N 5.737 128.313 122.820 -0.407 0.000 2.302 31 A HA 0.138 4.348 4.320 -0.183 0.000 0.285 31 A C -1.736 175.544 177.584 -0.507 0.000 1.105 31 A CA -0.573 51.280 52.037 -0.307 0.000 0.816 31 A CB 1.788 20.706 19.000 -0.138 0.000 1.067 31 A HN 0.341 8.296 8.150 -0.324 0.000 0.489 32 Y N -2.921 117.400 120.300 0.035 0.000 2.524 32 Y HA 0.213 4.783 4.550 0.034 0.000 0.347 32 Y C -1.757 174.180 175.900 0.062 0.000 1.005 32 Y CA -1.249 56.876 58.100 0.042 0.000 1.025 32 Y CB 4.288 42.771 38.460 0.040 0.000 1.275 32 Y HN -0.160 8.163 8.280 0.072 0.000 0.460 33 D N 1.195 121.748 120.400 0.255 0.000 2.414 33 D HA 0.252 5.014 4.640 0.204 0.000 0.232 33 D C -0.781 175.640 176.300 0.203 0.000 1.070 33 D CA -2.043 52.074 54.000 0.195 0.000 0.839 33 D CB 1.587 42.459 40.800 0.120 0.000 1.079 33 D HN 0.511 8.968 8.370 0.290 0.087 0.521 34 V N 6.425 126.465 119.914 0.211 0.000 2.617 34 V HA 0.836 5.475 4.120 0.157 -0.424 0.298 34 V C 0.140 176.361 176.094 0.211 0.000 1.048 34 V CA -2.408 59.998 62.300 0.178 0.000 0.964 34 V CB 1.599 33.502 31.823 0.134 0.000 1.004 34 V HN 0.121 8.449 8.190 0.231 0.000 0.466 35 G N 2.791 111.693 108.800 0.170 0.000 2.547 35 G HA2 0.223 4.480 3.960 0.152 0.000 0.291 35 G HA3 0.223 4.261 3.960 0.129 0.000 0.291 35 G C -3.138 171.830 174.900 0.113 0.000 1.471 35 G CA 0.297 45.483 45.100 0.144 0.000 0.798 35 G HN 0.635 9.035 8.290 0.156 -0.016 0.504 36 Q N 0.832 120.664 119.800 0.053 0.000 2.372 36 Q HA 0.480 5.076 4.340 0.178 -0.150 0.259 36 Q C -1.446 174.615 176.000 0.102 0.000 0.993 36 Q CA -1.045 54.826 55.803 0.113 0.000 0.854 36 Q CB 2.097 30.924 28.738 0.148 0.000 1.231 36 Q HN 0.303 8.563 8.270 -0.016 0.000 0.462 37 c N 5.535 124.260 118.600 0.208 0.000 2.435 37 c HA 0.791 5.583 4.570 0.186 -0.110 0.333 37 c C -1.780 172.483 174.090 0.289 0.000 1.202 37 c CA -1.703 54.765 56.329 0.230 0.000 1.830 37 c CB 2.605 45.268 42.510 0.255 0.000 2.326 37 c HN 0.714 9.081 8.230 0.228 0.000 0.507 38 A N 0.637 123.616 122.820 0.265 0.000 2.330 38 A HA 0.424 4.842 4.320 0.162 0.000 0.313 38 A C -2.323 175.327 177.584 0.110 0.000 1.124 38 A CA -1.816 50.307 52.037 0.144 0.000 0.774 38 A CB 3.150 22.143 19.000 -0.011 0.000 1.198 38 A HN 1.034 9.243 8.150 0.272 0.105 0.465 39 W N 6.154 127.417 121.300 -0.061 0.000 2.381 39 W HA -0.172 4.439 4.660 -0.083 0.000 0.321 39 W C -1.100 175.247 176.519 -0.287 0.000 1.407 39 W CA -0.582 56.694 57.345 -0.116 0.000 1.274 39 W CB -0.502 28.922 29.460 -0.060 0.000 1.310 39 W HN 0.132 8.481 8.180 0.281 0.000 0.551 40 V N 2.169 121.951 119.914 -0.220 0.000 2.788 40 V HA 0.108 3.693 4.120 -0.891 0.000 0.241 40 V C -0.083 175.636 176.094 -0.626 0.000 1.083 40 V CA 0.455 62.185 62.300 -0.951 0.000 1.103 40 V CB 1.171 31.668 31.823 -2.209 0.000 0.800 40 V HN 0.288 8.355 8.190 -0.025 0.107 0.476 41 D N -1.245 119.216 120.400 0.102 0.000 2.636 41 D HA 0.421 5.349 4.640 0.479 0.000 0.275 41 D C -1.527 175.071 176.300 0.496 0.000 1.130 41 D CA -1.097 53.200 54.000 0.494 0.000 1.031 41 D CB 4.047 45.305 40.800 0.763 0.000 1.451 41 D HN 0.166 8.527 8.370 0.194 0.126 0.505 42 T N 2.412 117.156 114.554 0.317 0.000 2.765 42 T HA -0.292 3.947 4.350 -0.185 0.000 0.284 42 T C 0.520 175.237 174.700 0.029 0.000 0.946 42 T CA 2.698 64.825 62.100 0.046 0.000 1.185 42 T CB -0.046 68.862 68.868 0.068 0.000 0.887 42 T HN 0.193 8.642 8.240 0.348 0.000 0.532 43 G N 6.041 114.780 108.800 -0.101 0.000 2.168 43 G HA2 -0.403 3.510 3.960 -0.078 0.000 0.263 43 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.263 43 G C -1.188 173.776 174.900 0.108 0.000 0.977 43 G CA 0.281 45.368 45.100 -0.022 0.000 0.659 43 G HN 0.467 8.573 8.290 -0.308 0.000 0.533 44 V N 3.463 123.504 119.914 0.213 0.000 2.349 44 V HA 0.238 4.583 4.120 0.374 0.000 0.284 44 V C -2.047 174.260 176.094 0.355 0.000 1.014 44 V CA -0.855 61.697 62.300 0.419 0.000 0.826 44 V CB 1.479 33.746 31.823 0.740 0.000 1.009 44 V HN -0.183 7.907 8.190 0.170 0.202 0.431 45 L N 4.281 125.697 121.223 0.322 0.000 2.365 45 L HA 0.841 5.443 4.340 0.125 -0.188 0.273 45 L C -1.766 175.266 176.870 0.270 0.000 1.000 45 L CA -1.976 53.009 54.840 0.241 0.000 0.819 45 L CB 3.697 45.923 42.059 0.277 0.000 1.284 45 L HN 0.155 8.598 8.230 0.356 0.000 0.418 46 A N 1.636 124.548 122.820 0.153 0.000 2.286 46 A HA 0.443 5.031 4.320 0.297 -0.090 0.286 46 A C -1.485 176.197 177.584 0.163 0.000 1.097 46 A CA -0.986 51.178 52.037 0.212 0.000 0.821 46 A CB 2.243 21.350 19.000 0.179 0.000 1.076 46 A HN 0.734 8.894 8.150 0.017 0.000 0.490 47 c N -1.378 117.278 118.600 0.093 0.000 2.614 47 c HA 0.371 4.908 4.570 -0.054 0.000 0.320 47 c C -1.022 173.044 174.090 -0.040 0.000 1.200 47 c CA -0.749 55.536 56.329 -0.074 0.000 1.700 47 c CB 3.605 45.861 42.510 -0.423 0.000 2.275 47 c HN 0.509 8.712 8.230 0.176 0.133 0.492 48 N N 1.462 119.983 118.700 -0.298 0.000 2.479 48 N HA 0.672 5.329 4.740 -0.138 0.000 0.261 48 N C -1.090 174.306 175.510 -0.190 0.000 0.979 48 N CA -3.273 49.518 53.050 -0.432 0.000 0.930 48 N CB 2.211 39.761 38.487 -1.562 0.000 1.172 48 N HN -0.094 8.089 8.380 -0.328 0.000 0.499 49 P HA 0.052 4.665 4.420 0.321 0.000 0.242 49 P C -0.487 176.902 177.300 0.147 0.000 1.197 49 P CA 0.835 64.042 63.100 0.179 0.000 0.765 49 P CB -0.117 31.643 31.700 0.100 0.000 0.936 50 A N -1.210 121.602 122.820 -0.012 0.000 2.178 50 A HA -0.080 4.226 4.320 -0.024 0.000 0.211 50 A C -0.753 176.780 177.584 -0.085 0.000 1.157 50 A CA 1.278 53.290 52.037 -0.042 0.000 0.780 50 A CB 0.731 19.718 19.000 -0.022 0.000 0.828 50 A HN -0.181 8.156 8.150 -0.094 -0.244 0.476 51 D N -4.301 116.035 120.400 -0.106 0.000 2.673 51 D HA 0.309 4.906 4.640 -0.072 0.000 0.278 51 D C -1.554 174.739 176.300 -0.012 0.000 1.393 51 D CA -1.386 52.569 54.000 -0.075 0.000 0.805 51 D CB 0.289 41.048 40.800 -0.069 0.000 1.110 51 D HN -0.418 7.722 8.370 -0.122 0.156 0.476 52 F N 0.404 120.307 119.950 -0.079 0.000 2.391 52 F HA 0.483 5.115 4.527 -0.040 -0.129 0.359 52 F C -1.342 174.445 175.800 -0.022 0.000 1.122 52 F CA -1.567 56.401 58.000 -0.054 0.000 1.120 52 F CB 0.311 39.264 39.000 -0.080 0.000 1.142 52 F HN -0.957 7.273 8.300 -0.022 0.058 0.483 53 S N 5.430 121.187 115.700 0.095 0.000 2.768 53 S HA 0.375 4.684 4.470 -0.270 0.000 0.300 53 S C -1.789 172.932 174.600 0.202 0.000 1.122 53 S CA -2.009 56.181 58.200 -0.017 0.000 0.995 53 S CB 2.151 65.346 63.200 -0.009 0.000 1.195 53 S HN 0.278 8.609 8.310 0.196 0.097 0.547 54 S N -0.302 115.473 115.700 0.124 0.000 2.556 54 S HA 0.497 5.086 4.470 0.198 0.000 0.271 54 S C -2.042 172.622 174.600 0.107 0.000 1.135 54 S CA -1.044 57.253 58.200 0.162 0.000 0.858 54 S CB 2.804 66.117 63.200 0.188 0.000 1.114 54 S HN 0.092 8.428 8.310 0.044 0.000 0.468 55 V N 0.416 120.402 119.914 0.121 0.000 3.278 55 V HA 0.341 4.506 4.120 0.074 0.000 0.288 55 V C -2.860 173.302 176.094 0.113 0.000 1.514 55 V CA -0.899 61.462 62.300 0.102 0.000 1.051 55 V CB 3.193 35.077 31.823 0.102 0.000 1.163 55 V HN 0.020 8.297 8.190 0.145 0.000 0.458 56 T N 4.736 119.342 114.554 0.087 0.000 2.861 56 T HA 0.381 4.764 4.350 0.055 0.000 0.287 56 T C -1.277 173.476 174.700 0.088 0.000 1.003 56 T CA -0.900 61.239 62.100 0.065 0.000 0.977 56 T CB 2.524 71.405 68.868 0.021 0.000 0.996 56 T HN 0.122 8.405 8.240 0.072 0.000 0.448 57 A N 5.493 128.378 122.820 0.108 0.000 2.388 57 A HA 0.072 4.613 4.320 0.122 -0.148 0.257 57 A C -1.121 176.499 177.584 0.061 0.000 1.095 57 A CA -0.838 51.271 52.037 0.120 0.000 0.791 57 A CB 1.146 20.266 19.000 0.200 0.000 1.029 57 A HN 0.335 8.529 8.150 0.074 0.000 0.489 58 D N 1.373 121.805 120.400 0.053 0.000 2.440 58 D HA -0.046 4.610 4.640 0.026 0.000 0.269 58 D C 1.405 177.723 176.300 0.030 0.000 1.249 58 D CA -1.085 52.935 54.000 0.033 0.000 1.055 58 D CB 0.455 41.272 40.800 0.029 0.000 1.104 58 D HN -0.185 8.221 8.370 0.060 0.000 0.561 59 A N -3.093 119.740 122.820 0.021 0.000 2.070 59 A HA -0.216 4.114 4.320 0.016 0.000 0.220 59 A C 0.274 177.871 177.584 0.022 0.000 1.159 59 A CA 2.628 54.675 52.037 0.018 0.000 0.656 59 A CB -0.421 18.587 19.000 0.012 0.000 0.800 59 A HN 0.228 8.388 8.150 0.018 0.000 0.453 60 N N -4.204 114.511 118.700 0.024 0.000 2.550 60 N HA -0.102 4.650 4.740 0.020 0.000 0.186 60 N C 0.463 175.992 175.510 0.033 0.000 1.110 60 N CA -0.054 53.010 53.050 0.024 0.000 0.912 60 N CB -0.149 38.351 38.487 0.021 0.000 0.968 60 N HN -0.218 8.267 8.380 0.024 -0.091 0.448 61 G N -2.426 106.401 108.800 0.045 0.000 2.198 61 G HA2 -0.409 3.644 3.960 0.083 0.000 0.257 61 G HA3 -0.409 3.645 3.960 0.059 -0.058 0.257 61 G C -1.769 173.174 174.900 0.071 0.000 1.042 61 G CA 0.646 45.786 45.100 0.066 0.000 0.791 61 G HN 0.158 8.338 8.290 0.042 0.134 0.502 62 S N -2.182 113.555 115.700 0.062 0.000 2.521 62 S HA 0.756 5.404 4.470 0.045 -0.151 0.295 62 S C -1.550 173.087 174.600 0.062 0.000 1.098 62 S CA -1.855 56.375 58.200 0.050 0.000 0.999 62 S CB 3.204 66.422 63.200 0.030 0.000 1.034 62 S HN -0.352 8.325 8.310 0.056 -0.333 0.483 63 A N 2.533 125.389 122.820 0.059 0.000 2.435 63 A HA 0.508 4.870 4.320 0.069 0.000 0.296 63 A C -1.773 175.835 177.584 0.039 0.000 1.147 63 A CA -1.487 50.592 52.037 0.069 0.000 0.775 63 A CB 3.092 22.166 19.000 0.125 0.000 1.340 63 A HN -0.180 7.992 8.150 0.037 0.000 0.427 64 S N -1.994 113.731 115.700 0.041 0.000 2.603 64 S HA 0.700 5.360 4.470 0.019 -0.178 0.274 64 S C -0.906 173.713 174.600 0.031 0.000 1.168 64 S CA -0.731 57.485 58.200 0.027 0.000 0.963 64 S CB 2.439 65.652 63.200 0.020 0.000 1.078 64 S HN 0.211 8.553 8.310 0.053 0.000 0.477 65 T N 3.902 118.471 114.554 0.026 0.000 2.821 65 T HA 0.273 4.637 4.350 0.024 0.000 0.306 65 T C -1.803 172.909 174.700 0.019 0.000 1.313 65 T CA -0.304 61.812 62.100 0.027 0.000 1.012 65 T CB 3.473 72.367 68.868 0.043 0.000 1.298 65 T HN 0.494 8.746 8.240 0.020 0.000 0.502 66 S N 3.248 118.957 115.700 0.015 0.000 2.454 66 S HA 0.364 4.842 4.470 0.013 0.000 0.306 66 S C -1.504 173.106 174.600 0.016 0.000 1.100 66 S CA -0.688 57.519 58.200 0.012 0.000 1.087 66 S CB 1.550 64.753 63.200 0.005 0.000 1.019 66 S HN 0.247 8.564 8.310 0.012 0.000 0.480 67 L N 5.046 126.284 121.223 0.025 0.000 2.296 67 L HA 0.416 4.777 4.340 0.035 0.000 0.286 67 L C -1.252 175.645 176.870 0.045 0.000 1.023 67 L CA -1.529 53.335 54.840 0.039 0.000 0.812 67 L CB 2.792 44.885 42.059 0.057 0.000 1.223 67 L HN 0.955 9.090 8.230 0.022 0.108 0.421 68 T N 6.025 120.607 114.554 0.048 0.000 2.794 68 T HA 0.027 4.408 4.350 0.052 0.000 0.296 68 T C -0.542 174.235 174.700 0.128 0.000 0.949 68 T CA -0.031 62.108 62.100 0.065 0.000 1.101 68 T CB 0.486 69.382 68.868 0.046 0.000 0.905 68 T HN 0.343 8.603 8.240 0.033 0.000 0.516 69 V N 10.635 130.633 119.914 0.140 0.000 2.432 69 V HA 0.180 4.717 4.120 0.330 -0.219 0.275 69 V C -1.279 175.008 176.094 0.322 0.000 1.043 69 V CA -0.673 61.772 62.300 0.241 0.000 0.925 69 V CB 1.494 33.371 31.823 0.091 0.000 0.985 69 V HN 0.151 8.397 8.190 0.092 0.000 0.466 70 R N 6.745 127.532 120.500 0.478 0.000 2.637 70 R HA 0.464 5.118 4.340 0.268 -0.153 0.291 70 R C -0.408 175.977 176.300 0.142 0.000 0.963 70 R CA -3.071 53.243 56.100 0.357 0.000 0.901 70 R CB 2.142 32.780 30.300 0.564 0.000 1.160 70 R HN 0.278 9.253 8.270 0.626 -0.330 0.457 71 R N 1.746 122.263 120.500 0.029 0.000 2.115 71 R HA -0.194 4.035 4.340 -0.186 0.000 0.230 71 R C -0.850 175.153 176.300 -0.494 0.000 1.111 71 R CA 2.552 58.546 56.100 -0.177 0.000 0.976 71 R CB 0.358 30.631 30.300 -0.046 0.000 0.870 71 R HN 0.415 8.737 8.270 0.087 0.000 0.445 72 S N -4.274 111.149 115.700 -0.462 0.000 2.567 72 S HA 0.463 4.418 4.470 -1.033 -0.104 0.270 72 S C -1.616 172.706 174.600 -0.462 0.000 1.152 72 S CA -1.084 56.726 58.200 -0.650 0.000 0.835 72 S CB 3.212 66.195 63.200 -0.363 0.000 1.115 72 S HN -0.895 7.262 8.310 -0.233 0.013 0.459 73 F N -4.878 115.021 119.950 -0.084 0.000 2.944 73 F HA 0.223 4.729 4.527 -0.037 0.000 0.324 73 F C -2.228 173.539 175.800 -0.054 0.000 1.151 73 F CA -1.157 56.816 58.000 -0.045 0.000 0.883 73 F CB 1.197 40.190 39.000 -0.011 0.000 1.341 73 F HN 0.332 8.254 8.300 -0.630 0.000 0.456 74 E N 0.127 120.504 120.200 0.296 0.000 2.406 74 E HA -0.148 4.225 4.350 0.037 0.000 0.258 74 E C 0.132 176.830 176.600 0.165 0.000 1.043 74 E CA -0.070 56.388 56.400 0.096 0.000 0.929 74 E CB -1.162 28.489 29.700 -0.081 0.000 0.969 74 E HN 0.433 8.950 8.360 0.261 0.000 0.462 75 G N 3.150 112.028 108.800 0.131 0.000 2.605 75 G HA2 -0.022 4.109 3.960 0.286 0.000 0.301 75 G HA3 -0.022 4.088 3.960 0.157 -0.056 0.301 75 G C -2.032 172.954 174.900 0.143 0.000 0.881 75 G CA -0.596 44.615 45.100 0.185 0.000 1.553 75 G HN 0.510 8.697 8.290 0.076 0.149 0.483 76 F N 6.479 126.482 119.950 0.087 0.000 2.464 76 F HA 0.122 4.803 4.527 0.075 -0.109 0.353 76 F C -0.239 175.570 175.800 0.015 0.000 1.191 76 F CA -0.602 57.416 58.000 0.030 0.000 1.147 76 F CB 0.381 39.343 39.000 -0.063 0.000 1.294 76 F HN 0.794 9.112 8.300 0.245 0.129 0.583 77 L N 4.516 125.952 121.223 0.356 0.000 2.540 77 L HA -0.015 4.787 4.340 0.355 -0.249 0.276 77 L C 0.571 177.582 176.870 0.236 0.000 1.212 77 L CA -0.087 54.953 54.840 0.334 0.000 0.893 77 L CB 0.543 42.819 42.059 0.362 0.000 1.138 77 L HN 0.548 8.990 8.230 0.353 0.000 0.491 78 F N 6.831 126.884 119.950 0.171 0.000 2.147 78 F HA -0.410 4.154 4.527 0.062 0.000 0.301 78 F C 1.208 177.050 175.800 0.071 0.000 1.084 78 F CA 4.111 62.166 58.000 0.092 0.000 1.268 78 F CB -0.150 38.895 39.000 0.074 0.000 1.009 78 F HN 0.058 8.615 8.300 0.428 0.000 0.486 79 D N -3.610 116.956 120.400 0.276 0.000 2.311 79 D HA -0.189 4.541 4.640 0.149 0.000 0.212 79 D C 0.975 177.350 176.300 0.125 0.000 0.972 79 D CA 0.914 55.015 54.000 0.168 0.000 0.887 79 D CB 0.198 41.080 40.800 0.136 0.000 0.915 79 D HN -0.402 8.141 8.370 0.311 0.014 0.497 80 G N -1.887 106.998 108.800 0.142 0.000 2.141 80 G HA2 -0.359 3.653 3.960 0.083 0.000 0.195 80 G HA3 -0.359 3.642 3.960 0.067 0.000 0.195 80 G C -0.794 174.217 174.900 0.185 0.000 1.012 80 G CA -0.148 45.022 45.100 0.117 0.000 0.696 80 G HN 0.297 8.475 8.290 0.181 0.220 0.508 81 T N 1.519 116.195 114.554 0.204 0.000 2.888 81 T HA 0.140 4.561 4.350 0.119 0.000 0.284 81 T C -1.530 173.257 174.700 0.144 0.000 1.017 81 T CA -1.002 61.178 62.100 0.134 0.000 1.022 81 T CB 2.574 71.458 68.868 0.026 0.000 1.013 81 T HN -0.698 7.671 8.240 0.215 0.000 0.465 82 R N 6.020 126.529 120.500 0.015 0.000 2.419 82 R HA -0.034 4.137 4.340 -0.281 0.000 0.305 82 R C -0.467 175.818 176.300 -0.026 0.000 1.242 82 R CA 0.219 56.241 56.100 -0.131 0.000 1.105 82 R CB -0.475 29.704 30.300 -0.202 0.000 1.116 82 R HN 0.453 8.729 8.270 0.009 0.000 0.523 83 W N 6.893 128.151 121.300 -0.071 0.000 2.353 83 W HA -0.303 4.355 4.660 -0.003 0.000 0.319 83 W C -0.093 176.393 176.519 -0.055 0.000 1.207 83 W CA 1.712 59.042 57.345 -0.025 0.000 1.291 83 W CB 0.760 30.233 29.460 0.021 0.000 1.159 83 W HN 0.383 8.702 8.180 0.233 0.000 0.478 84 G N -5.976 102.986 108.800 0.271 0.000 2.345 84 G HA2 -0.110 3.878 3.960 0.045 0.000 0.310 84 G HA3 -0.110 3.961 3.960 0.184 0.000 0.310 84 G C -2.178 172.752 174.900 0.050 0.000 1.476 84 G CA -1.021 44.157 45.100 0.129 0.000 0.978 84 G HN -0.946 7.475 8.290 0.219 0.000 0.656 85 T N 2.800 117.353 114.554 -0.001 0.000 2.736 85 T HA -0.215 4.247 4.350 -0.002 -0.113 0.275 85 T C 0.193 174.823 174.700 -0.117 0.000 0.962 85 T CA 1.468 63.545 62.100 -0.039 0.000 1.214 85 T CB -0.233 68.607 68.868 -0.048 0.000 0.904 85 T HN 0.143 8.382 8.240 -0.001 0.000 0.529 86 V N 6.963 126.770 119.914 -0.178 0.000 2.785 86 V HA -0.081 3.867 4.120 -0.286 0.000 0.300 86 V C -1.098 174.720 176.094 -0.460 0.000 1.062 86 V CA -0.091 62.020 62.300 -0.316 0.000 1.029 86 V CB 1.825 33.466 31.823 -0.303 0.000 1.024 86 V HN 0.697 8.830 8.190 -0.095 0.000 0.477 87 D N 4.622 124.759 120.400 -0.437 0.000 2.462 87 D HA 0.387 4.839 4.640 -0.489 -0.105 0.249 87 D C 0.578 176.546 176.300 -0.553 0.000 1.117 87 D CA -0.259 53.469 54.000 -0.452 0.000 0.900 87 D CB -0.126 40.490 40.800 -0.307 0.000 1.039 87 D HN 0.032 8.165 8.370 -0.394 0.000 0.516 88 c N 3.508 121.601 118.600 -0.846 0.000 2.401 88 c HA -0.216 3.841 4.570 -0.854 0.000 0.286 88 c C 0.860 174.441 174.090 -0.848 0.000 1.332 88 c CA 2.381 57.972 56.329 -1.229 0.000 1.795 88 c CB -1.034 39.930 42.510 -2.578 0.000 1.922 88 c HN 0.364 7.954 8.230 -0.941 0.076 0.520 89 T N -6.414 107.839 114.554 -0.500 0.000 3.148 89 T HA -0.143 4.244 4.350 0.062 0.000 0.253 89 T C 0.987 175.609 174.700 -0.129 0.000 1.134 89 T CA 1.445 63.461 62.100 -0.141 0.000 1.051 89 T CB -0.221 68.596 68.868 -0.085 0.000 0.959 89 T HN -0.582 7.302 8.240 -0.528 0.039 0.525 90 T N 1.030 115.454 114.554 -0.216 0.000 2.964 90 T HA 0.046 4.312 4.350 -0.141 0.000 0.249 90 T C -1.279 173.292 174.700 -0.215 0.000 1.000 90 T CA 0.915 62.898 62.100 -0.195 0.000 0.992 90 T CB 1.537 70.268 68.868 -0.228 0.000 1.087 90 T HN 0.026 7.847 8.240 -0.318 0.228 0.489 91 A N 0.207 122.877 122.820 -0.249 0.000 2.504 91 A HA 0.331 4.518 4.320 -0.222 0.000 0.285 91 A C -2.318 175.220 177.584 -0.077 0.000 1.261 91 A CA -1.376 50.517 52.037 -0.241 0.000 0.741 91 A CB 2.537 21.278 19.000 -0.432 0.000 1.327 91 A HN -0.611 7.268 8.150 -0.293 0.095 0.441 92 A N -1.734 121.101 122.820 0.027 0.000 2.274 92 A HA 0.340 4.800 4.320 0.234 0.000 0.309 92 A C -0.780 176.924 177.584 0.199 0.000 1.226 92 A CA -0.658 51.481 52.037 0.169 0.000 0.853 92 A CB 0.594 19.707 19.000 0.189 0.000 1.146 92 A HN 0.155 8.306 8.150 0.002 0.000 0.518 93 c N 1.267 120.037 118.600 0.283 0.000 2.423 93 c HA 0.548 5.326 4.570 0.226 -0.073 0.378 93 c C -1.380 172.875 174.090 0.275 0.000 1.244 93 c CA -1.572 54.927 56.329 0.284 0.000 1.978 93 c CB 2.945 45.664 42.510 0.349 0.000 2.252 93 c HN 0.688 9.180 8.230 0.438 0.000 0.526 94 Q N -1.784 118.166 119.800 0.250 0.000 2.391 94 Q HA 0.347 4.798 4.340 0.171 -0.008 0.279 94 Q C -2.490 173.624 176.000 0.190 0.000 1.028 94 Q CA -0.486 55.432 55.803 0.192 0.000 0.836 94 Q CB 4.150 32.982 28.738 0.156 0.000 1.414 94 Q HN 0.540 8.970 8.270 0.266 0.000 0.397 95 V N 2.156 122.159 119.914 0.148 0.000 3.096 95 V HA 1.007 5.504 4.120 0.159 -0.281 0.319 95 V C -0.689 175.475 176.094 0.117 0.000 1.082 95 V CA -2.435 59.947 62.300 0.137 0.000 1.022 95 V CB 3.255 35.144 31.823 0.110 0.000 1.103 95 V HN -0.256 8.007 8.190 0.121 0.000 0.455 96 G N -0.560 108.315 108.800 0.124 0.000 2.466 96 G HA2 0.275 4.269 3.960 0.057 0.000 0.291 96 G HA3 0.275 4.305 3.960 0.117 0.000 0.291 96 G C -2.597 172.383 174.900 0.133 0.000 1.460 96 G CA 0.104 45.267 45.100 0.105 0.000 0.791 96 G HN -0.348 8.110 8.290 0.136 -0.086 0.505 97 L N -4.357 116.934 121.223 0.113 0.000 2.410 97 L HA 0.704 5.453 4.340 0.188 -0.297 0.270 97 L C -1.474 175.523 176.870 0.212 0.000 0.983 97 L CA -0.798 54.145 54.840 0.171 0.000 0.822 97 L CB 3.238 45.405 42.059 0.180 0.000 1.285 97 L HN 0.118 8.382 8.230 0.057 0.000 0.409 98 S N 1.344 117.166 115.700 0.204 0.000 2.532 98 S HA 0.693 5.519 4.470 0.200 -0.236 0.301 98 S C -0.705 173.973 174.600 0.130 0.000 1.083 98 S CA -1.907 56.397 58.200 0.173 0.000 1.025 98 S CB 3.166 66.450 63.200 0.140 0.000 1.056 98 S HN 0.065 8.494 8.310 0.185 -0.008 0.494 99 D N 3.933 124.382 120.400 0.082 0.000 2.511 99 D HA 0.020 4.656 4.640 -0.007 0.000 0.283 99 D C 0.778 177.069 176.300 -0.014 0.000 1.198 99 D CA -1.632 52.362 54.000 -0.011 0.000 1.097 99 D CB 1.063 41.786 40.800 -0.129 0.000 1.160 99 D HN -0.209 8.316 8.370 0.100 -0.095 0.589 100 A N -0.722 122.075 122.820 -0.038 0.000 1.877 100 A HA -0.241 4.064 4.320 -0.024 0.000 0.216 100 A C 0.757 178.328 177.584 -0.022 0.000 1.186 100 A CA 2.491 54.511 52.037 -0.029 0.000 0.620 100 A CB -0.455 18.523 19.000 -0.036 0.000 0.822 100 A HN 0.342 8.454 8.150 -0.064 0.000 0.443 101 A N -2.586 120.219 122.820 -0.025 0.000 2.014 101 A HA -0.076 4.234 4.320 -0.017 0.000 0.218 101 A C 0.371 177.949 177.584 -0.010 0.000 1.163 101 A CA 0.191 52.218 52.037 -0.018 0.000 0.652 101 A CB 0.667 19.655 19.000 -0.020 0.000 0.808 101 A HN -0.450 8.011 8.150 -0.038 -0.334 0.449 102 G N -2.363 106.437 108.800 0.001 0.000 2.288 102 G HA2 -0.255 3.794 3.960 0.025 0.000 0.205 102 G HA3 -0.255 3.697 3.960 -0.014 0.000 0.205 102 G C -1.316 173.595 174.900 0.018 0.000 1.071 102 G CA -0.475 44.629 45.100 0.006 0.000 0.788 102 G HN 0.241 8.721 8.290 -0.001 -0.190 0.491 103 N N -1.537 117.202 118.700 0.066 0.000 2.432 103 N HA 0.231 5.012 4.740 0.068 0.000 0.292 103 N C -1.894 173.783 175.510 0.279 0.000 1.193 103 N CA -1.909 51.214 53.050 0.122 0.000 0.878 103 N CB 2.700 41.257 38.487 0.116 0.000 1.252 103 N HN 0.151 9.001 8.380 0.058 -0.436 0.520 104 G N -3.835 105.100 108.800 0.225 0.000 2.559 104 G HA2 0.347 4.343 3.960 0.059 0.000 0.291 104 G HA3 0.347 4.473 3.960 0.037 -0.143 0.291 104 G C -2.975 171.840 174.900 -0.142 0.000 1.424 104 G CA -0.776 44.361 45.100 0.062 0.000 0.786 104 G HN 0.203 8.574 8.290 0.135 0.000 0.485 105 P HA 0.015 4.407 4.420 -0.188 -0.085 0.274 105 P C -1.215 176.011 177.300 -0.123 0.000 1.256 105 P CA -1.228 61.722 63.100 -0.251 0.000 0.795 105 P CB 1.402 32.907 31.700 -0.324 0.000 1.038 106 E N 0.521 120.673 120.200 -0.081 0.000 3.025 106 E HA -0.382 3.946 4.350 -0.038 0.000 0.248 106 E C 0.562 177.139 176.600 -0.038 0.000 0.938 106 E CA 0.792 57.164 56.400 -0.047 0.000 0.958 106 E CB 0.039 29.718 29.700 -0.036 0.000 0.898 106 E HN -0.366 7.952 8.360 -0.081 -0.006 0.537 107 G N 1.031 109.818 108.800 -0.023 0.000 2.765 107 G HA2 -0.123 3.839 3.960 0.003 0.000 0.230 107 G HA3 -0.123 3.841 3.960 0.006 0.000 0.230 107 G C -0.795 174.111 174.900 0.010 0.000 1.238 107 G CA -0.189 44.911 45.100 -0.001 0.000 0.854 107 G HN 0.065 8.341 8.290 -0.025 0.000 0.579 108 V N 2.302 122.236 119.914 0.033 0.000 2.294 108 V HA 0.021 4.153 4.120 0.021 0.000 0.272 108 V C -1.720 174.411 176.094 0.060 0.000 1.027 108 V CA -0.741 61.582 62.300 0.038 0.000 0.823 108 V CB 0.767 32.616 31.823 0.043 0.000 1.030 108 V HN -0.380 7.840 8.190 0.050 0.000 0.457 109 A N 8.768 131.617 122.820 0.049 0.000 2.347 109 A HA 0.312 4.684 4.320 0.086 0.000 0.287 109 A C -1.073 176.551 177.584 0.066 0.000 1.199 109 A CA -0.044 52.032 52.037 0.064 0.000 0.851 109 A CB -0.192 18.837 19.000 0.048 0.000 1.118 109 A HN 0.232 8.402 8.150 0.032 0.000 0.525 110 I N -0.328 120.301 120.570 0.099 0.000 3.445 110 I HA 0.419 4.613 4.170 0.039 0.000 0.303 110 I C -2.213 173.984 176.117 0.133 0.000 1.129 110 I CA -2.062 59.288 61.300 0.084 0.000 0.989 110 I CB 2.922 40.975 38.000 0.088 0.000 1.314 110 I HN 0.119 8.407 8.210 0.130 0.000 0.488 111 S N -2.460 113.303 115.700 0.105 0.000 2.636 111 S HA 0.141 4.918 4.470 0.371 -0.084 0.266 111 S C -1.913 172.771 174.600 0.141 0.000 1.147 111 S CA -0.392 57.939 58.200 0.218 0.000 0.815 111 S CB 2.109 65.385 63.200 0.126 0.000 1.119 111 S HN -0.161 8.132 8.310 -0.029 0.000 0.470 112 F N 1.394 121.336 119.950 -0.013 0.000 2.496 112 F HA 0.306 4.900 4.527 -0.013 -0.075 0.341 112 F C -1.040 174.744 175.800 -0.028 0.000 1.134 112 F CA -0.911 57.075 58.000 -0.024 0.000 0.968 112 F CB 2.033 41.005 39.000 -0.047 0.000 1.205 112 F HN -0.054 8.479 8.300 0.388 0.000 0.436 113 N N 0.000 118.741 118.700 0.068 0.000 1.763 113 N HA 0.000 4.769 4.740 0.049 0.000 0.220 113 N CA 0.000 53.075 53.050 0.041 0.000 0.885 113 N CB 0.000 38.512 38.487 0.042 0.000 1.341 113 N HN 0.000 8.536 8.380 -0.014 -0.164 0.667