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 2w0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMGLEPYEI STLFEQRQAM LQSIKEGVVA VDDRGEVTLI NDAAQELLNY DATA SEQUENCE RKSQDDEKLS TLSHSWSQVV DVSEVLRDGT PRRDEEITIK DRLLLINTVP DATA SEQUENCE VRSNGVIIGA ISTFRDKT 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 3.827 3.960 -0.222 0.000 0.244 1 G C 0.000 174.749 174.900 -0.252 0.000 0.946 1 G CA 0.000 44.989 45.100 -0.186 0.000 0.502 2 H N 2.013 121.060 119.070 -0.039 0.000 2.791 2 H HA 0.477 4.994 4.556 -0.065 0.000 0.272 2 H C -0.300 175.004 175.328 -0.040 0.000 1.188 2 H CA -0.525 55.494 56.048 -0.049 0.000 1.436 2 H CB -0.141 29.593 29.762 -0.046 0.000 1.467 2 H HN 0.264 8.550 8.280 0.010 0.000 0.500 3 M N 2.764 122.416 119.600 0.086 0.000 2.206 3 M HA 0.010 4.510 4.480 0.034 0.000 0.249 3 M C -0.103 176.209 176.300 0.020 0.000 1.125 3 M CA 0.603 55.925 55.300 0.036 0.000 1.166 3 M CB 1.016 33.625 32.600 0.015 0.000 1.266 3 M HN 0.421 8.759 8.290 0.081 0.000 0.445 4 G N -1.391 107.413 108.800 0.008 0.000 2.617 4 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.305 4 G HA3 -0.025 3.923 3.960 -0.020 0.000 0.305 4 G C -1.778 173.113 174.900 -0.015 0.000 1.436 4 G CA 0.366 45.461 45.100 -0.010 0.000 1.036 4 G HN -0.417 7.880 8.290 0.012 0.000 0.589 5 L N 2.163 123.373 121.223 -0.021 0.000 2.440 5 L HA 0.163 4.504 4.340 0.000 0.000 0.261 5 L C 0.513 177.409 176.870 0.042 0.000 1.382 5 L CA -0.016 54.823 54.840 -0.002 0.000 0.871 5 L CB 1.542 43.575 42.059 -0.044 0.000 1.052 5 L HN -0.184 8.028 8.230 -0.030 0.000 0.509 6 E N 2.640 122.854 120.200 0.025 0.000 2.031 6 E HA -0.062 4.478 4.350 0.032 -0.171 0.193 6 E C -0.219 176.407 176.600 0.044 0.000 0.994 6 E CA 3.907 60.324 56.400 0.029 0.000 0.800 6 E CB -0.971 28.733 29.700 0.007 0.000 0.752 6 E HN 0.274 8.639 8.360 0.008 0.000 0.447 7 P HA -0.203 4.204 4.420 -0.022 0.000 0.218 7 P C 0.637 177.954 177.300 0.028 0.000 1.146 7 P CA 2.339 65.435 63.100 -0.006 0.000 0.820 7 P CB -0.477 31.190 31.700 -0.055 0.000 0.778 8 Y N -2.981 117.290 120.300 -0.049 0.000 2.298 8 Y HA -0.405 4.133 4.550 -0.020 0.000 0.287 8 Y C 0.936 176.831 175.900 -0.008 0.000 1.164 8 Y CA 2.551 60.638 58.100 -0.022 0.000 1.229 8 Y CB -0.244 38.209 38.460 -0.011 0.000 0.977 8 Y HN -0.744 7.495 8.280 0.188 0.154 0.538 9 E N -2.268 117.942 120.200 0.017 0.000 2.024 9 E HA -0.303 4.002 4.350 -0.075 0.000 0.190 9 E C 1.722 178.284 176.600 -0.063 0.000 0.974 9 E CA 2.494 58.870 56.400 -0.039 0.000 0.810 9 E CB 0.041 29.746 29.700 0.007 0.000 0.775 9 E HN -0.011 8.242 8.360 0.077 0.153 0.453 10 I N -0.441 120.107 120.570 -0.036 0.000 2.454 10 I HA -0.265 3.888 4.170 -0.029 0.000 0.254 10 I C 1.008 177.104 176.117 -0.036 0.000 1.156 10 I CA 1.348 62.629 61.300 -0.032 0.000 1.433 10 I CB 0.332 38.318 38.000 -0.022 0.000 1.082 10 I HN -0.411 7.788 8.210 -0.019 0.000 0.432 11 S N 1.636 117.303 115.700 -0.054 0.000 3.697 11 S HA 0.134 4.612 4.470 0.013 0.000 0.207 11 S C -0.044 174.536 174.600 -0.034 0.000 1.459 11 S CA 0.221 58.404 58.200 -0.028 0.000 1.122 11 S CB -1.492 61.649 63.200 -0.098 0.000 1.311 11 S HN 0.332 8.471 8.310 -0.062 0.135 0.487 12 T N 3.248 117.769 114.554 -0.054 0.000 2.978 12 T HA -0.122 4.127 4.350 -0.167 0.000 0.262 12 T C 0.666 175.353 174.700 -0.022 0.000 1.063 12 T CA 2.645 64.693 62.100 -0.088 0.000 1.140 12 T CB 0.371 69.189 68.868 -0.083 0.000 0.886 12 T HN -0.277 7.861 8.240 -0.039 0.079 0.470 13 L N 0.304 121.539 121.223 0.021 0.000 2.341 13 L HA -0.070 4.271 4.340 0.001 0.000 0.214 13 L C 0.712 177.616 176.870 0.057 0.000 1.115 13 L CA 1.278 56.134 54.840 0.026 0.000 0.820 13 L CB -0.127 41.946 42.059 0.023 0.000 0.944 13 L HN -0.239 8.006 8.230 0.025 0.000 0.452 14 F N -0.086 119.841 119.950 -0.039 0.000 2.063 14 F HA -0.571 3.948 4.527 -0.013 0.000 0.298 14 F C 1.249 177.041 175.800 -0.013 0.000 1.109 14 F CA 4.063 62.051 58.000 -0.020 0.000 1.212 14 F CB -0.043 38.948 39.000 -0.014 0.000 0.973 14 F HN -0.127 8.178 8.300 0.220 0.128 0.480 15 E N -3.086 117.142 120.200 0.046 0.000 2.153 15 E HA -0.458 3.836 4.350 -0.093 0.000 0.194 15 E C 2.224 178.766 176.600 -0.097 0.000 0.988 15 E CA 2.871 59.247 56.400 -0.040 0.000 0.811 15 E CB -0.435 29.294 29.700 0.049 0.000 0.746 15 E HN 0.338 8.806 8.360 0.179 0.000 0.466 16 Q N -0.747 119.010 119.800 -0.072 0.000 2.187 16 Q HA -0.181 4.125 4.340 -0.057 0.000 0.199 16 Q C 2.218 178.162 176.000 -0.093 0.000 0.957 16 Q CA 2.745 58.509 55.803 -0.065 0.000 0.857 16 Q CB -0.146 28.570 28.738 -0.038 0.000 0.929 16 Q HN -0.673 7.434 8.270 -0.041 0.139 0.453 17 R N 0.331 120.753 120.500 -0.129 0.000 2.120 17 R HA -0.363 3.922 4.340 -0.091 0.000 0.234 17 R C 2.884 179.079 176.300 -0.175 0.000 1.123 17 R CA 3.717 59.733 56.100 -0.139 0.000 0.975 17 R CB -0.133 30.078 30.300 -0.149 0.000 0.866 17 R HN 0.532 8.526 8.270 -0.128 0.200 0.446 18 Q N -1.805 117.842 119.800 -0.255 0.000 2.137 18 Q HA -0.208 4.012 4.340 -0.199 0.000 0.198 18 Q C 2.143 178.069 176.000 -0.123 0.000 0.960 18 Q CA 2.720 58.392 55.803 -0.218 0.000 0.847 18 Q CB 0.036 28.602 28.738 -0.287 0.000 0.915 18 Q HN -0.496 7.566 8.270 -0.320 0.016 0.448 19 A N 0.463 123.222 122.820 -0.102 0.000 1.874 19 A HA -0.178 4.109 4.320 -0.055 0.000 0.214 19 A C 1.772 179.325 177.584 -0.051 0.000 1.189 19 A CA 2.724 54.724 52.037 -0.062 0.000 0.615 19 A CB -0.428 18.543 19.000 -0.048 0.000 0.830 19 A HN -0.720 7.268 8.150 -0.120 0.090 0.443 20 M N -2.723 116.845 119.600 -0.053 0.000 2.175 20 M HA -0.303 4.157 4.480 -0.032 0.000 0.264 20 M C 2.064 178.340 176.300 -0.039 0.000 1.063 20 M CA 3.161 58.437 55.300 -0.040 0.000 1.119 20 M CB 0.184 32.762 32.600 -0.038 0.000 1.377 20 M HN 0.263 8.398 8.290 -0.064 0.116 0.415 21 L N -1.146 120.047 121.223 -0.051 0.000 2.201 21 L HA -0.236 4.083 4.340 -0.035 0.000 0.212 21 L C 1.281 178.130 176.870 -0.036 0.000 1.105 21 L CA 2.290 57.103 54.840 -0.044 0.000 0.775 21 L CB 0.118 42.142 42.059 -0.058 0.000 0.913 21 L HN -0.382 7.794 8.230 -0.068 0.013 0.440 22 Q N -0.467 119.309 119.800 -0.039 0.000 1.948 22 Q HA -0.280 4.044 4.340 -0.027 0.000 0.205 22 Q C 0.699 176.687 176.000 -0.020 0.000 0.992 22 Q CA 1.244 57.030 55.803 -0.029 0.000 0.849 22 Q CB 0.622 29.342 28.738 -0.030 0.000 0.918 22 Q HN -0.243 7.868 8.270 -0.049 0.129 0.421 23 S N -1.331 114.358 115.700 -0.019 0.000 3.460 23 S HA -0.307 4.155 4.470 -0.013 0.000 0.637 23 S C 0.409 175.003 174.600 -0.009 0.000 2.505 23 S CA 1.305 59.497 58.200 -0.013 0.000 2.686 23 S CB -0.699 62.494 63.200 -0.011 0.000 0.330 23 S HN -0.449 7.847 8.310 -0.022 0.000 1.795 24 I N 1.117 121.684 120.570 -0.005 0.000 2.594 24 I HA -0.048 4.121 4.170 -0.002 0.000 0.237 24 I C -0.299 175.821 176.117 0.004 0.000 1.071 24 I CA 0.749 62.048 61.300 -0.001 0.000 1.427 24 I CB 0.106 38.106 38.000 0.000 0.000 1.218 24 I HN -0.285 7.922 8.210 -0.005 0.000 0.444 25 K N 0.089 120.493 120.400 0.006 0.000 3.150 25 K HA -0.217 4.110 4.320 0.011 0.000 0.267 25 K C -0.604 176.008 176.600 0.020 0.000 1.028 25 K CA 0.407 56.700 56.287 0.011 0.000 0.753 25 K CB -0.592 31.912 32.500 0.007 0.000 1.288 25 K HN -0.205 8.048 8.250 0.005 0.000 0.473 26 E N 0.260 120.475 120.200 0.026 0.000 2.338 26 E HA 0.082 4.460 4.350 0.047 0.000 0.231 26 E C -0.795 175.842 176.600 0.062 0.000 1.231 26 E CA -1.100 55.326 56.400 0.043 0.000 1.490 26 E CB -0.151 29.571 29.700 0.037 0.000 1.360 26 E HN -0.012 8.361 8.360 0.020 0.000 0.435 27 G N -1.172 107.657 108.800 0.048 0.000 3.000 27 G HA2 -0.337 3.663 3.960 0.066 0.000 0.686 27 G HA3 -0.337 3.643 3.960 0.033 0.000 0.686 27 G C -1.445 173.483 174.900 0.047 0.000 1.114 27 G CA -0.303 44.827 45.100 0.049 0.000 0.902 27 G HN -0.866 7.351 8.290 0.035 0.094 0.564 28 V N 3.983 123.917 119.914 0.034 0.000 2.293 28 V HA 0.076 4.216 4.120 0.033 0.000 0.275 28 V C -1.487 174.626 176.094 0.031 0.000 1.021 28 V CA -0.275 62.043 62.300 0.030 0.000 0.815 28 V CB 0.307 32.142 31.823 0.020 0.000 1.025 28 V HN -0.002 8.204 8.190 0.027 0.000 0.448 29 V N 6.669 126.607 119.914 0.040 0.000 2.709 29 V HA 0.270 4.408 4.120 0.030 0.000 0.308 29 V C -2.081 174.036 176.094 0.037 0.000 1.062 29 V CA -1.923 60.401 62.300 0.039 0.000 0.901 29 V CB 3.394 35.249 31.823 0.053 0.000 1.003 29 V HN -0.320 7.898 8.190 0.047 0.000 0.425 30 A N 6.572 129.409 122.820 0.029 0.000 2.304 30 A HA 0.422 4.757 4.320 0.026 0.000 0.323 30 A C -2.036 175.564 177.584 0.027 0.000 1.195 30 A CA -1.440 50.612 52.037 0.025 0.000 0.826 30 A CB 1.783 20.794 19.000 0.019 0.000 1.184 30 A HN 0.250 8.415 8.150 0.026 0.000 0.496 31 V N -1.628 118.302 119.914 0.027 0.000 2.376 31 V HA 0.616 4.937 4.120 0.027 -0.185 0.287 31 V C -1.059 175.048 176.094 0.021 0.000 1.015 31 V CA -2.608 59.708 62.300 0.027 0.000 0.834 31 V CB 1.842 33.686 31.823 0.035 0.000 1.001 31 V HN 0.909 9.000 8.190 0.026 0.114 0.428 32 D N 8.532 128.943 120.400 0.019 0.000 2.402 32 D HA -0.302 4.346 4.640 0.014 0.000 0.268 32 D C -0.049 176.260 176.300 0.015 0.000 1.294 32 D CA 1.965 55.974 54.000 0.015 0.000 0.945 32 D CB 0.403 41.211 40.800 0.014 0.000 1.112 32 D HN 0.009 8.390 8.370 0.019 0.000 0.517 33 D N 3.548 123.957 120.400 0.014 0.000 4.565 33 D HA -0.495 4.152 4.640 0.012 0.000 0.225 33 D C 0.339 176.648 176.300 0.016 0.000 0.678 33 D CA 2.808 56.816 54.000 0.013 0.000 1.701 33 D CB -1.091 39.717 40.800 0.013 0.000 1.028 33 D HN 0.010 8.388 8.370 0.013 0.000 0.400 34 R N -0.000 120.511 120.500 0.018 0.000 2.879 34 R HA -0.078 4.275 4.340 0.022 0.000 0.219 34 R C 0.219 176.535 176.300 0.027 0.000 1.167 34 R CA -0.082 56.032 56.100 0.022 0.000 1.062 34 R CB 0.589 30.902 30.300 0.022 0.000 1.093 34 R HN -0.060 8.208 8.270 0.017 0.013 0.510 35 G N -2.643 106.176 108.800 0.032 0.000 3.562 35 G HA2 0.063 4.051 3.960 0.048 0.000 0.279 35 G HA3 0.063 4.048 3.960 0.043 0.000 0.279 35 G C -1.278 173.646 174.900 0.039 0.000 1.314 35 G CA -0.678 44.447 45.100 0.041 0.000 1.189 35 G HN 0.050 8.359 8.290 0.032 0.000 0.562 36 E N 1.973 122.191 120.200 0.031 0.000 2.059 36 E HA -0.079 4.286 4.350 0.026 0.000 0.262 36 E C -0.672 175.944 176.600 0.027 0.000 1.230 36 E CA -0.185 56.230 56.400 0.026 0.000 0.951 36 E CB -0.189 29.523 29.700 0.021 0.000 1.038 36 E HN -0.221 8.053 8.360 0.028 0.102 0.425 37 V N 4.290 124.221 119.914 0.029 0.000 2.284 37 V HA 0.342 4.479 4.120 0.028 0.000 0.260 37 V C -1.356 174.749 176.094 0.018 0.000 1.084 37 V CA -1.283 61.033 62.300 0.026 0.000 0.894 37 V CB -1.978 29.862 31.823 0.030 0.000 1.119 37 V HN -0.239 7.969 8.190 0.030 0.000 0.484 38 T N 5.191 119.755 114.554 0.016 0.000 3.209 38 T HA 0.201 4.558 4.350 0.011 0.000 0.295 38 T C -1.094 173.613 174.700 0.012 0.000 0.977 38 T CA -0.370 61.737 62.100 0.013 0.000 0.922 38 T CB 0.665 69.540 68.868 0.012 0.000 1.152 38 T HN -0.151 8.099 8.240 0.018 0.000 0.527 39 L N 0.630 121.861 121.223 0.013 0.000 2.580 39 L HA 0.294 4.640 4.340 0.010 0.000 0.266 39 L C -2.987 173.891 176.870 0.013 0.000 0.955 39 L CA 0.145 54.992 54.840 0.012 0.000 0.886 39 L CB 2.130 44.196 42.059 0.012 0.000 1.263 39 L HN -0.269 7.970 8.230 0.015 0.000 0.406 40 I N 3.741 124.318 120.570 0.011 0.000 2.562 40 I HA 0.161 4.338 4.170 0.013 0.000 0.301 40 I C -1.679 174.444 176.117 0.010 0.000 1.003 40 I CA -1.516 59.790 61.300 0.011 0.000 1.127 40 I CB 3.046 41.050 38.000 0.008 0.000 1.304 40 I HN 0.105 8.321 8.210 0.010 0.000 0.446 41 N N 5.383 124.090 118.700 0.011 0.000 2.513 41 N HA 0.116 4.861 4.740 0.009 0.000 0.274 41 N C 0.902 176.417 175.510 0.009 0.000 1.189 41 N CA 0.343 53.399 53.050 0.010 0.000 0.975 41 N CB 1.923 40.417 38.487 0.011 0.000 1.157 41 N HN -0.071 8.317 8.380 0.013 0.000 0.465 42 D N 2.196 122.601 120.400 0.008 0.000 2.182 42 D HA -0.214 4.661 4.640 0.007 -0.231 0.201 42 D C 1.487 177.792 176.300 0.007 0.000 0.986 42 D CA 2.836 56.840 54.000 0.007 0.000 0.847 42 D CB -0.345 40.459 40.800 0.006 0.000 0.942 42 D HN 0.355 8.730 8.370 0.007 0.000 0.467 43 A N -1.567 121.258 122.820 0.008 0.000 1.930 43 A HA -0.083 4.241 4.320 0.007 0.000 0.215 43 A C 1.695 179.284 177.584 0.009 0.000 1.176 43 A CA 2.274 54.315 52.037 0.008 0.000 0.632 43 A CB -0.507 18.497 19.000 0.007 0.000 0.819 43 A HN -0.249 7.882 8.150 0.008 0.024 0.445 44 A N -2.129 120.697 122.820 0.010 0.000 1.972 44 A HA -0.313 4.013 4.320 0.010 0.000 0.219 44 A C 2.218 179.806 177.584 0.007 0.000 1.169 44 A CA 2.595 54.637 52.037 0.009 0.000 0.635 44 A CB -0.881 18.125 19.000 0.010 0.000 0.810 44 A HN 0.119 8.184 8.150 0.010 0.091 0.446 45 Q N -2.485 117.321 119.800 0.009 0.000 2.172 45 Q HA -0.329 4.019 4.340 0.014 0.000 0.200 45 Q C 2.349 178.359 176.000 0.017 0.000 0.964 45 Q CA 2.685 58.496 55.803 0.014 0.000 0.855 45 Q CB 0.052 28.799 28.738 0.015 0.000 0.918 45 Q HN -0.366 7.891 8.270 0.009 0.019 0.444 46 E N -0.758 119.449 120.200 0.013 0.000 2.110 46 E HA -0.306 4.211 4.350 0.015 -0.158 0.193 46 E C 1.788 178.397 176.600 0.014 0.000 0.988 46 E CA 2.567 58.975 56.400 0.013 0.000 0.804 46 E CB -0.552 29.154 29.700 0.010 0.000 0.745 46 E HN -0.643 7.602 8.360 0.011 0.122 0.458 47 L N -1.214 120.015 121.223 0.010 0.000 1.943 47 L HA -0.307 4.038 4.340 0.008 0.000 0.215 47 L C 1.208 178.083 176.870 0.008 0.000 1.074 47 L CA 2.711 57.555 54.840 0.007 0.000 0.759 47 L CB 0.012 42.072 42.059 0.002 0.000 0.888 47 L HN -0.772 7.451 8.230 0.009 0.012 0.433 48 L N -3.600 117.626 121.223 0.004 0.000 1.973 48 L HA -0.248 4.086 4.340 -0.009 0.000 0.208 48 L C -0.029 176.873 176.870 0.053 0.000 1.073 48 L CA 1.135 55.979 54.840 0.006 0.000 0.746 48 L CB 0.673 42.724 42.059 -0.013 0.000 0.891 48 L HN -0.538 7.693 8.230 0.000 0.000 0.433 49 N N -4.706 114.034 118.700 0.066 0.000 2.441 49 N HA -0.364 4.455 4.740 0.068 -0.039 0.292 49 N C -1.681 173.939 175.510 0.183 0.000 1.378 49 N CA 1.113 54.215 53.050 0.086 0.000 0.651 49 N CB -0.775 37.747 38.487 0.058 0.000 0.926 49 N HN -0.201 8.208 8.380 0.047 0.000 0.517 50 Y N 3.156 123.447 120.300 -0.015 0.000 3.315 50 Y HA -0.033 4.509 4.550 -0.013 0.000 0.189 50 Y C -1.221 174.671 175.900 -0.013 0.000 0.984 50 Y CA 1.295 59.386 58.100 -0.015 0.000 1.679 50 Y CB 2.456 40.904 38.460 -0.019 0.000 1.450 50 Y HN 0.121 8.488 8.280 0.145 0.000 0.351 51 R N -1.177 119.400 120.500 0.128 0.000 2.817 51 R HA 0.388 4.715 4.340 -0.021 0.000 0.268 51 R C -0.704 175.619 176.300 0.040 0.000 1.027 51 R CA -0.761 55.363 56.100 0.040 0.000 0.928 51 R CB 2.433 32.776 30.300 0.070 0.000 1.228 51 R HN -0.438 8.114 8.270 0.207 -0.158 0.469 52 K N -0.459 119.951 120.400 0.016 0.000 2.284 52 K HA -0.055 4.274 4.320 0.016 0.000 0.198 52 K C 0.312 176.922 176.600 0.016 0.000 1.048 52 K CA 2.263 58.558 56.287 0.014 0.000 0.987 52 K CB 0.004 32.506 32.500 0.003 0.000 0.800 52 K HN 0.416 8.669 8.250 0.004 0.000 0.486 53 S N -1.095 114.616 115.700 0.018 0.000 2.475 53 S HA -0.021 4.457 4.470 0.013 0.000 0.224 53 S C 1.316 175.929 174.600 0.023 0.000 1.042 53 S CA 0.952 59.162 58.200 0.017 0.000 0.935 53 S CB -0.431 62.778 63.200 0.014 0.000 0.801 53 S HN -0.177 8.144 8.310 0.019 0.000 0.509 54 Q N 0.527 120.351 119.800 0.039 0.000 2.083 54 Q HA -0.207 4.152 4.340 0.031 0.000 0.198 54 Q C 1.335 177.349 176.000 0.024 0.000 0.969 54 Q CA 2.953 58.782 55.803 0.044 0.000 0.838 54 Q CB -0.153 28.642 28.738 0.096 0.000 0.900 54 Q HN 0.080 8.379 8.270 0.048 0.000 0.436 55 D N -2.627 117.791 120.400 0.030 0.000 2.182 55 D HA -0.215 4.423 4.640 -0.004 0.000 0.201 55 D C 0.538 176.837 176.300 -0.001 0.000 0.986 55 D CA 2.729 56.734 54.000 0.010 0.000 0.847 55 D CB -0.087 40.724 40.800 0.019 0.000 0.942 55 D HN -0.449 7.949 8.370 0.045 0.000 0.467 56 D N -3.184 117.220 120.400 0.006 0.000 2.097 56 D HA -0.172 4.471 4.640 0.005 0.000 0.195 56 D C -0.610 175.690 176.300 0.001 0.000 0.989 56 D CA 2.784 56.786 54.000 0.005 0.000 0.827 56 D CB 0.699 41.504 40.800 0.008 0.000 0.966 56 D HN 0.190 8.445 8.370 0.012 0.123 0.456 57 E N -4.922 115.277 120.200 -0.002 0.000 2.601 57 E HA 0.046 4.395 4.350 -0.002 0.000 0.250 57 E C -1.252 175.334 176.600 -0.023 0.000 1.099 57 E CA -1.197 55.200 56.400 -0.005 0.000 0.968 57 E CB 1.422 31.122 29.700 0.001 0.000 1.290 57 E HN -0.918 7.443 8.360 0.002 0.000 0.505 58 K N -2.608 117.776 120.400 -0.026 0.000 3.203 58 K HA -0.298 3.999 4.320 -0.039 0.000 0.270 58 K C -1.942 174.604 176.600 -0.090 0.000 1.132 58 K CA 0.820 57.077 56.287 -0.050 0.000 0.794 58 K CB -1.313 31.151 32.500 -0.061 0.000 1.270 58 K HN 0.287 8.530 8.250 -0.012 0.000 0.491 59 L N -1.957 119.232 121.223 -0.057 0.000 2.397 59 L HA 0.209 4.424 4.340 -0.208 0.000 0.251 59 L C -1.510 175.401 176.870 0.069 0.000 1.064 59 L CA -1.006 53.787 54.840 -0.078 0.000 0.859 59 L CB 3.054 45.077 42.059 -0.060 0.000 1.468 59 L HN -0.655 7.564 8.230 -0.019 0.000 0.411 60 S N -0.232 115.628 115.700 0.267 0.000 3.516 60 S HA -0.172 4.620 4.470 0.537 0.000 0.562 60 S C -1.230 173.528 174.600 0.264 0.000 0.655 60 S CA 0.700 59.113 58.200 0.356 0.000 1.400 60 S CB 0.041 63.347 63.200 0.176 0.000 0.946 60 S HN 0.302 8.783 8.310 0.285 0.000 0.871 61 T N 3.661 118.426 114.554 0.351 0.000 3.340 61 T HA 0.048 4.480 4.350 0.138 0.000 0.272 61 T C -0.364 174.416 174.700 0.134 0.000 0.965 61 T CA 1.377 63.599 62.100 0.202 0.000 1.040 61 T CB 0.519 69.505 68.868 0.196 0.000 1.183 61 T HN -0.268 8.317 8.240 0.575 0.000 0.478 62 L N 2.468 123.762 121.223 0.118 0.000 2.727 62 L HA 0.122 4.478 4.340 0.027 0.000 0.237 62 L C -1.139 175.696 176.870 -0.058 0.000 1.370 62 L CA -0.554 54.284 54.840 -0.004 0.000 1.248 62 L CB -1.346 40.679 42.059 -0.057 0.000 1.556 62 L HN -0.147 8.232 8.230 0.248 0.000 0.420 63 S N -0.628 115.077 115.700 0.008 0.000 2.446 63 S HA -0.056 4.395 4.470 -0.032 0.000 0.225 63 S C 0.165 174.835 174.600 0.117 0.000 1.016 63 S CA 0.391 58.604 58.200 0.022 0.000 0.943 63 S CB 0.614 63.839 63.200 0.041 0.000 0.786 63 S HN -0.487 7.762 8.310 0.040 0.084 0.508 64 H N 0.267 119.338 119.070 0.002 0.000 3.946 64 H HA -0.218 4.370 4.556 0.053 0.000 0.278 64 H C -1.824 173.554 175.328 0.084 0.000 0.686 64 H CA -0.010 56.058 56.048 0.035 0.000 0.799 64 H CB 0.276 30.030 29.762 -0.013 0.000 1.299 64 H HN -0.009 8.297 8.280 0.087 0.027 0.310 65 S N 3.536 119.432 115.700 0.326 0.000 2.565 65 S HA 0.202 4.840 4.470 0.279 0.000 0.290 65 S C -1.306 173.630 174.600 0.560 0.000 1.150 65 S CA -0.669 57.724 58.200 0.321 0.000 1.058 65 S CB 1.037 64.328 63.200 0.152 0.000 1.032 65 S HN 0.183 8.567 8.310 0.123 0.000 0.510 66 W N 4.291 125.661 121.300 0.116 0.000 3.003 66 W HA 0.095 4.816 4.660 0.100 0.000 0.362 66 W C -0.814 175.729 176.519 0.041 0.000 1.213 66 W CA -1.059 56.336 57.345 0.084 0.000 1.157 66 W CB 2.428 31.918 29.460 0.049 0.000 1.493 66 W HN -0.069 8.314 8.180 0.339 0.000 0.589 67 S N 0.959 116.483 115.700 -0.295 0.000 2.335 67 S HA -0.226 4.163 4.470 -0.135 0.000 0.217 67 S C 0.611 175.227 174.600 0.027 0.000 1.032 67 S CA 1.537 59.633 58.200 -0.174 0.000 0.985 67 S CB 0.207 63.226 63.200 -0.301 0.000 0.896 67 S HN -0.122 7.528 8.310 -1.099 0.000 0.445 68 Q N 2.763 122.654 119.800 0.151 0.000 3.184 68 Q HA 0.057 4.450 4.340 0.090 0.000 0.288 68 Q C 0.479 176.574 176.000 0.160 0.000 1.412 68 Q CA -0.668 55.226 55.803 0.152 0.000 0.991 68 Q CB -1.045 27.795 28.738 0.170 0.000 1.688 68 Q HN 0.275 8.689 8.270 0.241 0.000 0.554 69 V N 1.869 121.856 119.914 0.123 0.000 2.667 69 V HA -0.273 3.921 4.120 0.122 0.000 0.252 69 V C 0.724 176.856 176.094 0.062 0.000 1.065 69 V CA 2.617 64.979 62.300 0.102 0.000 1.083 69 V CB -0.362 31.514 31.823 0.087 0.000 0.692 69 V HN 0.058 8.248 8.190 0.096 0.057 0.468 70 V N -0.403 119.541 119.914 0.051 0.000 2.568 70 V HA -0.455 3.682 4.120 0.029 0.000 0.253 70 V C 0.726 176.837 176.094 0.028 0.000 1.072 70 V CA 3.066 65.386 62.300 0.034 0.000 1.084 70 V CB -0.131 31.709 31.823 0.028 0.000 0.676 70 V HN -0.186 8.013 8.190 0.055 0.024 0.469 71 D N -2.827 117.594 120.400 0.035 0.000 2.219 71 D HA -0.188 4.849 4.640 0.016 -0.387 0.205 71 D C 1.303 177.608 176.300 0.007 0.000 0.970 71 D CA 2.766 56.779 54.000 0.022 0.000 0.851 71 D CB 0.151 40.968 40.800 0.028 0.000 0.943 71 D HN -0.651 7.721 8.370 0.052 0.030 0.488 72 V N -0.851 119.070 119.914 0.011 0.000 2.407 72 V HA -0.319 3.788 4.120 -0.020 0.000 0.245 72 V C 1.853 177.946 176.094 -0.002 0.000 1.041 72 V CA 3.338 65.635 62.300 -0.005 0.000 1.040 72 V CB 0.077 31.898 31.823 -0.002 0.000 0.671 72 V HN -0.512 7.552 8.190 0.028 0.143 0.455 73 S N 1.280 116.985 115.700 0.009 0.000 2.419 73 S HA -0.438 4.035 4.470 0.007 0.000 0.235 73 S C 1.515 176.117 174.600 0.003 0.000 1.019 73 S CA 3.887 62.091 58.200 0.008 0.000 0.982 73 S CB -0.391 62.817 63.200 0.013 0.000 0.789 73 S HN -0.447 7.873 8.310 0.017 0.000 0.490 74 E N 1.431 121.632 120.200 0.002 0.000 2.160 74 E HA -0.346 4.005 4.350 0.002 0.000 0.195 74 E C 2.081 178.678 176.600 -0.005 0.000 0.991 74 E CA 3.168 59.568 56.400 -0.000 0.000 0.810 74 E CB -0.253 29.446 29.700 -0.000 0.000 0.742 74 E HN -0.624 7.708 8.360 0.005 0.031 0.466 75 V N -0.023 119.885 119.914 -0.009 0.000 2.295 75 V HA -0.434 3.678 4.120 -0.013 0.000 0.246 75 V C 1.360 177.449 176.094 -0.009 0.000 1.049 75 V CA 4.575 66.867 62.300 -0.013 0.000 1.024 75 V CB -0.189 31.622 31.823 -0.021 0.000 0.648 75 V HN -0.259 7.788 8.190 -0.009 0.137 0.447 76 L N -3.020 118.200 121.223 -0.006 0.000 2.095 76 L HA -0.282 4.056 4.340 -0.004 0.000 0.204 76 L C 1.798 178.668 176.870 -0.001 0.000 1.080 76 L CA 2.218 57.057 54.840 -0.003 0.000 0.759 76 L CB -1.064 40.995 42.059 -0.000 0.000 0.914 76 L HN -0.858 7.369 8.230 -0.006 0.000 0.439 77 R N -2.352 118.148 120.500 0.000 0.000 2.113 77 R HA -0.392 3.950 4.340 0.003 0.000 0.244 77 R C 0.226 176.526 176.300 0.000 0.000 1.142 77 R CA 3.039 59.140 56.100 0.002 0.000 0.953 77 R CB 0.539 30.841 30.300 0.002 0.000 0.860 77 R HN -0.133 8.137 8.270 0.001 0.000 0.438 78 D N -4.119 116.280 120.400 -0.002 0.000 2.181 78 D HA 0.135 4.774 4.640 -0.001 0.000 0.248 78 D C 0.495 176.793 176.300 -0.004 0.000 1.020 78 D CA -0.443 53.555 54.000 -0.002 0.000 0.891 78 D CB 2.414 43.212 40.800 -0.003 0.000 1.187 78 D HN -0.681 7.687 8.370 -0.002 0.000 0.443 79 G N 0.639 109.437 108.800 -0.003 0.000 2.909 79 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.269 79 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.269 79 G C -0.618 174.279 174.900 -0.006 0.000 0.726 79 G CA 0.350 45.448 45.100 -0.004 0.000 2.082 79 G HN 0.275 8.563 8.290 -0.003 0.000 0.588 80 T N 3.336 117.886 114.554 -0.008 0.000 2.863 80 T HA 0.398 4.742 4.350 -0.010 0.000 0.285 80 T C -2.263 172.429 174.700 -0.013 0.000 1.009 80 T CA -3.199 58.895 62.100 -0.010 0.000 0.989 80 T CB 2.589 71.450 68.868 -0.011 0.000 1.004 80 T HN -0.157 8.018 8.240 -0.008 0.061 0.455 81 P HA -0.028 4.383 4.420 -0.016 0.000 0.286 81 P C -1.296 175.991 177.300 -0.023 0.000 1.278 81 P CA -0.078 63.011 63.100 -0.017 0.000 0.785 81 P CB 0.705 32.394 31.700 -0.017 0.000 1.269 82 R N -2.764 117.719 120.500 -0.027 0.000 2.680 82 R HA 0.086 4.403 4.340 -0.038 0.000 0.269 82 R C -1.260 175.015 176.300 -0.042 0.000 1.026 82 R CA -0.891 55.188 56.100 -0.037 0.000 0.889 82 R CB 1.651 31.928 30.300 -0.038 0.000 1.241 82 R HN -0.016 8.239 8.270 -0.025 0.000 0.463 83 R N 2.130 122.598 120.500 -0.052 0.000 2.536 83 R HA 0.209 4.521 4.340 -0.048 0.000 0.279 83 R C -0.821 175.439 176.300 -0.067 0.000 1.001 83 R CA -0.703 55.363 56.100 -0.056 0.000 1.027 83 R CB 0.865 31.128 30.300 -0.062 0.000 1.096 83 R HN 0.253 8.488 8.270 -0.058 0.000 0.502 84 D N 0.097 120.460 120.400 -0.061 0.000 2.229 84 D HA 0.061 4.656 4.640 -0.076 0.000 0.249 84 D C -1.067 175.188 176.300 -0.074 0.000 1.027 84 D CA -0.572 53.387 54.000 -0.067 0.000 0.923 84 D CB 1.577 42.346 40.800 -0.052 0.000 1.174 84 D HN 0.115 8.454 8.370 -0.053 0.000 0.443 85 E N -2.697 117.453 120.200 -0.083 0.000 2.221 85 E HA 0.126 4.425 4.350 -0.084 0.000 0.268 85 E C -1.359 175.204 176.600 -0.062 0.000 0.933 85 E CA -1.592 54.757 56.400 -0.084 0.000 0.809 85 E CB 1.929 31.563 29.700 -0.109 0.000 1.190 85 E HN 0.071 8.379 8.360 -0.088 0.000 0.406 86 E N 1.572 121.742 120.200 -0.050 0.000 2.070 86 E HA 0.124 4.455 4.350 -0.031 0.000 0.261 86 E C -1.029 175.557 176.600 -0.023 0.000 0.926 86 E CA -0.770 55.611 56.400 -0.033 0.000 0.760 86 E CB 0.449 30.133 29.700 -0.027 0.000 1.133 86 E HN 0.283 8.609 8.360 -0.056 0.000 0.420 87 I N 9.189 129.748 120.570 -0.018 0.000 2.412 87 I HA 0.112 4.282 4.170 -0.000 0.000 0.279 87 I C -1.492 174.626 176.117 0.002 0.000 1.063 87 I CA -1.015 60.282 61.300 -0.004 0.000 1.193 87 I CB 1.377 39.377 38.000 0.000 0.000 1.370 87 I HN -0.098 8.060 8.210 -0.026 0.036 0.479 88 T N 6.618 121.174 114.554 0.003 0.000 2.756 88 T HA 0.318 4.863 4.350 0.010 -0.188 0.290 88 T C 1.004 175.710 174.700 0.011 0.000 0.985 88 T CA -2.091 60.013 62.100 0.007 0.000 0.955 88 T CB 0.190 69.060 68.868 0.003 0.000 0.930 88 T HN 0.205 8.446 8.240 0.002 0.000 0.451 89 I N 2.431 123.011 120.570 0.016 0.000 2.353 89 I HA -0.011 4.168 4.170 0.015 0.000 0.248 89 I C -0.053 176.071 176.117 0.012 0.000 1.119 89 I CA 2.080 63.390 61.300 0.016 0.000 1.417 89 I CB 0.494 38.506 38.000 0.021 0.000 1.078 89 I HN 0.339 8.561 8.210 0.021 0.000 0.421 90 K N -0.090 120.316 120.400 0.011 0.000 3.200 90 K HA 0.019 4.343 4.320 0.007 0.000 0.179 90 K C -1.150 175.454 176.600 0.007 0.000 1.153 90 K CA 0.103 56.395 56.287 0.008 0.000 0.836 90 K CB 0.273 32.778 32.500 0.008 0.000 1.051 90 K HN -0.889 7.369 8.250 0.013 0.000 0.594 91 D N -0.643 119.760 120.400 0.006 0.000 3.076 91 D HA -0.366 4.276 4.640 0.003 0.000 0.218 91 D C -1.618 174.685 176.300 0.005 0.000 1.156 91 D CA 1.730 55.732 54.000 0.004 0.000 0.921 91 D CB -0.145 40.657 40.800 0.004 0.000 1.113 91 D HN 0.248 8.621 8.370 0.006 0.000 0.418 92 R N -1.892 118.613 120.500 0.008 0.000 2.587 92 R HA 0.297 4.642 4.340 0.008 0.000 0.283 92 R C -0.610 175.697 176.300 0.010 0.000 1.472 92 R CA -2.270 53.836 56.100 0.011 0.000 1.578 92 R CB -0.748 29.562 30.300 0.016 0.000 1.130 92 R HN -0.489 7.734 8.270 0.009 0.053 0.602 93 L N 0.096 121.321 121.223 0.003 0.000 2.706 93 L HA -0.127 4.210 4.340 -0.004 0.000 0.282 93 L C -1.385 175.482 176.870 -0.004 0.000 1.219 93 L CA 0.487 55.325 54.840 -0.004 0.000 0.935 93 L CB -0.333 41.719 42.059 -0.011 0.000 1.204 93 L HN 0.165 8.396 8.230 0.001 0.000 0.491 94 L N 3.289 124.507 121.223 -0.009 0.000 2.272 94 L HA 0.211 4.547 4.340 -0.006 0.000 0.289 94 L C -0.590 176.242 176.870 -0.063 0.000 1.032 94 L CA -1.073 53.755 54.840 -0.020 0.000 0.810 94 L CB 0.873 42.929 42.059 -0.005 0.000 1.205 94 L HN 0.121 8.264 8.230 -0.009 0.082 0.422 95 L N 0.328 121.501 121.223 -0.082 0.000 2.366 95 L HA 0.502 5.020 4.340 -0.109 -0.243 0.266 95 L C -1.048 175.721 176.870 -0.170 0.000 1.010 95 L CA -1.465 53.310 54.840 -0.107 0.000 0.879 95 L CB 0.493 42.508 42.059 -0.073 0.000 1.228 95 L HN 0.279 8.472 8.230 -0.061 0.000 0.439 96 I N 5.354 125.782 120.570 -0.237 0.000 2.310 96 I HA 0.276 4.467 4.170 -0.350 -0.231 0.287 96 I C -0.883 175.118 176.117 -0.193 0.000 1.073 96 I CA -1.150 59.951 61.300 -0.332 0.000 1.216 96 I CB 0.101 37.785 38.000 -0.527 0.000 1.415 96 I HN -0.540 7.786 8.210 -0.202 -0.236 0.480 97 N N 5.619 124.237 118.700 -0.137 0.000 2.262 97 N HA 0.215 4.901 4.740 -0.090 0.000 0.295 97 N C -1.133 174.343 175.510 -0.057 0.000 1.161 97 N CA -1.586 51.411 53.050 -0.089 0.000 0.767 97 N CB 3.242 41.682 38.487 -0.078 0.000 1.499 97 N HN -0.592 7.709 8.380 -0.133 0.000 0.476 98 T N -1.511 113.020 114.554 -0.039 0.000 2.770 98 T HA 0.577 5.123 4.350 -0.013 -0.203 0.297 98 T C -0.367 174.324 174.700 -0.016 0.000 0.997 98 T CA -1.899 60.190 62.100 -0.018 0.000 0.949 98 T CB 0.973 69.837 68.868 -0.008 0.000 0.941 98 T HN -0.057 8.157 8.240 -0.044 0.000 0.457 99 V N 1.077 120.984 119.914 -0.011 0.000 2.732 99 V HA 0.593 4.705 4.120 -0.013 0.000 0.310 99 V C -2.542 173.550 176.094 -0.004 0.000 1.053 99 V CA -4.655 57.639 62.300 -0.010 0.000 0.957 99 V CB 2.159 33.975 31.823 -0.012 0.000 1.018 99 V HN -0.163 8.022 8.190 -0.008 0.000 0.452 100 P HA 0.240 4.660 4.420 0.001 0.000 0.298 100 P C -1.083 176.217 177.300 -0.001 0.000 1.314 100 P CA -1.501 61.598 63.100 -0.001 0.000 0.854 100 P CB 1.109 32.808 31.700 -0.002 0.000 1.019 101 V N 2.142 122.057 119.914 0.001 0.000 2.694 101 V HA -0.222 3.898 4.120 0.000 0.000 0.306 101 V C 0.742 176.836 176.094 -0.000 0.000 1.054 101 V CA 0.319 62.619 62.300 0.001 0.000 1.161 101 V CB 1.244 33.068 31.823 0.002 0.000 0.916 101 V HN 0.205 8.396 8.190 0.002 0.000 0.490 102 R N 6.127 126.627 120.500 -0.001 0.000 2.623 102 R HA -0.099 4.240 4.340 -0.002 0.000 0.271 102 R C -0.780 175.520 176.300 -0.001 0.000 1.043 102 R CA 1.211 57.310 56.100 -0.002 0.000 1.083 102 R CB 0.285 30.583 30.300 -0.002 0.000 0.974 102 R HN 0.481 8.750 8.270 -0.001 0.000 0.436 103 S N 1.651 117.350 115.700 -0.001 0.000 2.800 103 S HA 0.117 4.586 4.470 -0.000 0.000 0.293 103 S C -0.733 173.866 174.600 -0.001 0.000 1.209 103 S CA -0.077 58.122 58.200 -0.001 0.000 0.884 103 S CB 2.271 65.471 63.200 -0.000 0.000 1.244 103 S HN 0.185 8.494 8.310 -0.002 0.000 0.540 104 N N 2.929 121.629 118.700 -0.001 0.000 2.480 104 N HA 0.308 5.047 4.740 -0.001 0.000 0.281 104 N C -0.373 175.136 175.510 -0.000 0.000 1.381 104 N CA 0.210 53.260 53.050 -0.001 0.000 0.903 104 N CB 0.480 38.967 38.487 -0.001 0.000 1.274 104 N HN 0.304 8.684 8.380 -0.000 0.000 0.505 105 G N -1.136 107.664 108.800 -0.000 0.000 2.553 105 G HA2 -0.094 3.866 3.960 0.000 0.000 0.106 105 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.106 105 G C -1.790 173.110 174.900 0.000 0.000 1.126 105 G CA -0.364 44.736 45.100 -0.000 0.000 1.075 105 G HN -0.173 8.054 8.290 -0.001 0.063 0.472 106 V N 2.882 122.796 119.914 0.001 0.000 2.617 106 V HA -0.095 4.026 4.120 0.001 0.000 0.304 106 V C 0.216 176.311 176.094 0.001 0.000 1.040 106 V CA 0.856 63.157 62.300 0.001 0.000 1.149 106 V CB -0.049 31.775 31.823 0.002 0.000 0.914 106 V HN -0.079 8.112 8.190 0.001 0.000 0.487 107 I N 3.542 124.113 120.570 0.002 0.000 2.498 107 I HA 0.410 4.581 4.170 0.002 0.000 0.290 107 I C -1.076 175.042 176.117 0.003 0.000 1.032 107 I CA -0.543 60.759 61.300 0.002 0.000 1.073 107 I CB 1.549 39.549 38.000 0.001 0.000 1.251 107 I HN 0.136 8.347 8.210 0.002 0.000 0.426 108 I N 3.525 124.097 120.570 0.004 0.000 2.797 108 I HA 0.195 4.368 4.170 0.005 0.000 0.307 108 I C 0.666 176.786 176.117 0.006 0.000 1.033 108 I CA -0.829 60.474 61.300 0.005 0.000 1.071 108 I CB 1.551 39.554 38.000 0.005 0.000 1.255 108 I HN 0.005 8.217 8.210 0.004 0.000 0.445 109 G N 2.355 111.159 108.800 0.007 0.000 2.819 109 G HA2 -0.291 3.674 3.960 0.009 0.000 0.682 109 G HA3 -0.291 3.675 3.960 0.010 0.000 0.682 109 G C -2.361 172.544 174.900 0.009 0.000 1.481 109 G CA -0.170 44.935 45.100 0.009 0.000 0.904 109 G HN 0.128 8.423 8.290 0.007 0.000 0.563 110 A N -1.225 121.601 122.820 0.011 0.000 2.515 110 A HA 0.422 4.747 4.320 0.008 0.000 0.298 110 A C -2.121 175.472 177.584 0.015 0.000 1.059 110 A CA -0.898 51.145 52.037 0.011 0.000 0.698 110 A CB 3.479 22.485 19.000 0.010 0.000 1.289 110 A HN -0.294 7.863 8.150 0.013 0.000 0.404 111 I N 0.119 120.697 120.570 0.013 0.000 2.437 111 I HA 0.272 4.547 4.170 0.023 -0.091 0.298 111 I C -0.961 175.170 176.117 0.023 0.000 0.984 111 I CA -0.953 60.358 61.300 0.019 0.000 1.214 111 I CB 2.357 40.366 38.000 0.015 0.000 1.365 111 I HN 0.249 8.465 8.210 0.009 0.000 0.469 112 S N 5.767 121.491 115.700 0.040 0.000 2.429 112 S HA 0.282 4.773 4.470 0.035 0.000 0.302 112 S C -1.068 173.573 174.600 0.069 0.000 1.115 112 S CA -0.648 57.586 58.200 0.056 0.000 1.095 112 S CB 1.168 64.425 63.200 0.095 0.000 0.987 112 S HN 0.822 9.043 8.310 0.044 0.116 0.474 113 T N 9.022 123.595 114.554 0.031 0.000 2.749 113 T HA 0.264 4.651 4.350 0.062 0.000 0.287 113 T C -1.431 173.279 174.700 0.016 0.000 0.970 113 T CA 0.480 62.596 62.100 0.028 0.000 0.980 113 T CB 0.716 69.574 68.868 -0.017 0.000 0.924 113 T HN 0.047 8.285 8.240 -0.004 0.000 0.456 114 F N 6.922 126.871 119.950 -0.003 0.000 2.578 114 F HA 0.317 4.843 4.527 -0.002 0.000 0.311 114 F C -1.820 173.977 175.800 -0.005 0.000 1.094 114 F CA -0.926 57.073 58.000 -0.003 0.000 0.923 114 F CB 4.751 43.750 39.000 -0.002 0.000 1.230 114 F HN -0.396 8.020 8.300 0.194 0.000 0.450 115 R N 4.503 125.216 120.500 0.354 0.000 2.358 115 R HA 0.159 4.594 4.340 0.158 0.000 0.309 115 R C -2.150 174.286 176.300 0.226 0.000 1.026 115 R CA -1.141 55.080 56.100 0.202 0.000 0.909 115 R CB 0.929 31.281 30.300 0.086 0.000 1.153 115 R HN 0.127 8.608 8.270 0.350 0.000 0.515 116 D N 4.622 125.109 120.400 0.146 0.000 2.629 116 D HA 0.202 4.897 4.640 0.092 0.000 0.250 116 D C -1.170 175.146 176.300 0.027 0.000 1.126 116 D CA -0.312 53.730 54.000 0.071 0.000 0.852 116 D CB 3.175 43.963 40.800 -0.019 0.000 1.335 116 D HN 0.170 8.610 8.370 0.117 0.000 0.518 117 K N 3.979 124.392 120.400 0.021 0.000 2.263 117 K HA 0.211 4.536 4.320 0.009 0.000 0.282 117 K C -0.487 176.110 176.600 -0.006 0.000 1.089 117 K CA 0.069 56.361 56.287 0.009 0.000 0.907 117 K CB 0.283 32.791 32.500 0.012 0.000 1.148 117 K HN 0.254 8.522 8.250 0.030 0.000 0.470 118 T N 0.000 114.547 114.554 -0.012 0.000 3.816 118 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 118 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 118 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 118 T HN 0.000 8.235 8.240 -0.008 0.000 0.658