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 1g9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQAGGSLRL ScAASGRTGS TYDMGWFRQA PGKERESVAA DATA SEQUENCE INWDSARTYY ASSVRGRFTI SRDNAKKTVY LQMNSLKPED TAVYTcGAGE DATA SEQUENCE GGTWDSWGQG TQVTVSS 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 Q HA 0.000 4.315 4.340 -0.041 0.000 0.214 1 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 1 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 1 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 2 V N -0.376 119.498 119.914 -0.067 0.000 2.732 2 V HA 0.341 4.404 4.120 -0.094 0.000 0.310 2 V C -0.606 175.454 176.094 -0.056 0.000 1.053 2 V CA -1.426 60.825 62.300 -0.083 0.000 0.957 2 V CB 1.332 33.088 31.823 -0.112 0.000 1.018 2 V HN -0.706 7.449 8.190 -0.058 0.000 0.452 3 Q N 0.324 120.089 119.800 -0.059 0.000 2.626 3 Q HA 0.399 4.726 4.340 -0.023 0.000 0.300 3 Q C -2.125 173.846 176.000 -0.049 0.000 0.988 3 Q CA -1.567 54.214 55.803 -0.037 0.000 0.761 3 Q CB 2.878 31.600 28.738 -0.026 0.000 1.494 3 Q HN -0.044 8.180 8.270 -0.077 0.000 0.439 4 L N -0.473 120.726 121.223 -0.039 0.000 2.516 4 L HA 0.522 4.999 4.340 -0.081 -0.186 0.267 4 L C -1.702 175.136 176.870 -0.053 0.000 0.957 4 L CA 0.197 54.996 54.840 -0.069 0.000 0.860 4 L CB 2.894 44.893 42.059 -0.101 0.000 1.265 4 L HN 0.375 8.594 8.230 -0.018 0.000 0.403 5 Q N 1.455 121.221 119.800 -0.058 0.000 2.351 5 Q HA 0.339 4.679 4.340 0.001 0.000 0.273 5 Q C -1.467 174.523 176.000 -0.018 0.000 1.077 5 Q CA -1.604 54.187 55.803 -0.019 0.000 0.843 5 Q CB 4.153 32.891 28.738 -0.001 0.000 1.367 5 Q HN -0.124 8.103 8.270 -0.072 0.000 0.449 6 E N 0.989 121.225 120.200 0.059 0.000 2.355 6 E HA 0.314 4.877 4.350 0.167 -0.112 0.261 6 E C -1.389 175.303 176.600 0.154 0.000 0.943 6 E CA -1.064 55.435 56.400 0.165 0.000 0.806 6 E CB 2.528 32.409 29.700 0.303 0.000 1.286 6 E HN 0.080 8.480 8.360 0.066 0.000 0.424 7 S N -1.725 114.093 115.700 0.196 0.000 2.563 7 S HA 0.161 4.695 4.470 0.107 0.000 0.279 7 S C -0.877 173.793 174.600 0.116 0.000 1.155 7 S CA 0.031 58.309 58.200 0.130 0.000 0.928 7 S CB 2.008 65.273 63.200 0.109 0.000 1.107 7 S HN -0.003 8.484 8.310 0.296 0.000 0.462 8 G N 3.143 111.987 108.800 0.074 0.000 2.317 8 G HA2 -0.304 3.673 3.960 0.028 0.000 0.227 8 G HA3 -0.304 3.676 3.960 0.033 0.000 0.227 8 G C -0.445 174.458 174.900 0.004 0.000 1.042 8 G CA 0.168 45.289 45.100 0.035 0.000 0.623 8 G HN 0.224 8.555 8.290 0.069 0.000 0.509 9 G N -0.988 107.825 108.800 0.022 0.000 2.321 9 G HA2 -0.175 3.731 3.960 -0.090 0.000 0.237 9 G HA3 -0.175 3.810 3.960 0.042 0.000 0.237 9 G C -0.953 173.944 174.900 -0.005 0.000 1.282 9 G CA 0.251 45.344 45.100 -0.011 0.000 0.886 9 G HN -0.375 7.864 8.290 0.073 0.095 0.528 10 G N 0.805 109.580 108.800 -0.041 0.000 2.336 10 G HA2 -0.134 3.914 3.960 -0.002 0.000 0.286 10 G HA3 -0.134 3.817 3.960 -0.016 0.000 0.286 10 G C -1.710 173.163 174.900 -0.045 0.000 1.269 10 G CA -0.475 44.610 45.100 -0.024 0.000 0.873 10 G HN -0.202 8.036 8.290 -0.087 0.000 0.494 11 L N -0.148 121.057 121.223 -0.029 0.000 2.456 11 L HA -0.134 4.364 4.340 -0.032 -0.177 0.272 11 L C -0.189 176.653 176.870 -0.047 0.000 1.189 11 L CA 1.231 56.052 54.840 -0.032 0.000 0.846 11 L CB 0.799 42.848 42.059 -0.017 0.000 1.111 11 L HN 0.057 8.277 8.230 -0.017 0.000 0.475 12 V N 2.319 122.201 119.914 -0.053 0.000 2.719 12 V HA 0.145 4.234 4.120 -0.052 0.000 0.289 12 V C -1.698 174.366 176.094 -0.049 0.000 1.167 12 V CA -1.125 61.138 62.300 -0.061 0.000 0.929 12 V CB 2.813 34.578 31.823 -0.096 0.000 1.050 12 V HN 0.929 8.982 8.190 -0.045 0.110 0.448 13 Q N 6.345 126.122 119.800 -0.037 0.000 2.395 13 Q HA -0.123 4.204 4.340 -0.021 0.000 0.271 13 Q C 0.063 176.045 176.000 -0.031 0.000 1.026 13 Q CA 1.192 56.978 55.803 -0.027 0.000 0.900 13 Q CB 0.929 29.654 28.738 -0.022 0.000 1.266 13 Q HN 0.315 8.564 8.270 -0.036 0.000 0.430 14 A N 1.421 124.229 122.820 -0.020 0.000 2.586 14 A HA -0.351 3.959 4.320 -0.016 0.000 0.231 14 A C 0.289 177.860 177.584 -0.022 0.000 1.055 14 A CA 1.546 53.574 52.037 -0.015 0.000 0.756 14 A CB -0.297 18.701 19.000 -0.004 0.000 0.988 14 A HN 0.234 8.375 8.150 -0.014 0.000 0.509 15 G N 1.882 110.668 108.800 -0.024 0.000 2.199 15 G HA2 -0.307 3.639 3.960 -0.024 0.000 0.254 15 G HA3 -0.307 3.639 3.960 -0.023 0.000 0.254 15 G C -0.369 174.504 174.900 -0.044 0.000 0.982 15 G CA 0.171 45.255 45.100 -0.028 0.000 0.632 15 G HN -0.007 8.272 8.290 -0.019 0.000 0.529 16 G N 0.436 109.202 108.800 -0.057 0.000 2.384 16 G HA2 0.198 4.121 3.960 -0.063 0.000 0.316 16 G HA3 0.198 4.119 3.960 -0.066 0.000 0.316 16 G C -1.305 173.529 174.900 -0.109 0.000 1.160 16 G CA -1.416 43.641 45.100 -0.071 0.000 0.936 16 G HN -0.563 7.608 8.290 -0.053 0.087 0.455 17 S N 4.674 120.304 115.700 -0.116 0.000 2.549 17 S HA -0.196 4.358 4.470 -0.219 -0.214 0.279 17 S C -0.317 174.178 174.600 -0.175 0.000 1.321 17 S CA 0.461 58.562 58.200 -0.166 0.000 1.054 17 S CB 0.967 64.084 63.200 -0.138 0.000 0.899 17 S HN 0.167 8.422 8.310 -0.092 0.000 0.497 18 L N 5.861 126.934 121.223 -0.249 0.000 2.341 18 L HA 0.274 4.515 4.340 -0.165 0.000 0.278 18 L C -2.147 174.579 176.870 -0.241 0.000 1.005 18 L CA -0.839 53.863 54.840 -0.231 0.000 0.818 18 L CB 3.355 45.250 42.059 -0.273 0.000 1.259 18 L HN 0.484 8.393 8.230 -0.335 0.120 0.418 19 R N 5.557 125.965 120.500 -0.154 0.000 2.265 19 R HA 0.249 4.647 4.340 -0.134 -0.138 0.328 19 R C -1.501 174.751 176.300 -0.080 0.000 0.969 19 R CA -1.486 54.553 56.100 -0.102 0.000 0.832 19 R CB 0.721 31.006 30.300 -0.025 0.000 1.139 19 R HN 0.369 8.568 8.270 -0.119 0.000 0.457 20 L N 5.294 126.436 121.223 -0.134 0.000 2.329 20 L HA 0.796 5.315 4.340 -0.006 -0.184 0.279 20 L C -0.696 176.282 176.870 0.179 0.000 1.014 20 L CA -1.593 53.188 54.840 -0.098 0.000 0.814 20 L CB 2.341 44.014 42.059 -0.644 0.000 1.257 20 L HN 0.356 8.473 8.230 -0.188 0.000 0.424 21 S N 0.414 116.273 115.700 0.264 0.000 2.653 21 S HA 0.562 5.137 4.470 -0.123 -0.180 0.272 21 S C -0.498 174.146 174.600 0.073 0.000 1.221 21 S CA -1.496 56.744 58.200 0.066 0.000 1.149 21 S CB 0.753 64.012 63.200 0.100 0.000 1.029 21 S HN -0.004 8.455 8.310 0.248 0.000 0.481 22 c N 6.341 124.990 118.600 0.081 0.000 2.350 22 c HA 0.738 5.477 4.570 -0.066 -0.209 0.348 22 c C -1.595 172.381 174.090 -0.190 0.000 1.260 22 c CA -2.006 54.242 56.329 -0.135 0.000 1.966 22 c CB 1.515 43.674 42.510 -0.585 0.000 2.380 22 c HN 0.486 8.840 8.230 0.206 0.000 0.535 23 A N 6.711 129.453 122.820 -0.130 0.000 2.355 23 A HA 0.620 4.886 4.320 -0.090 0.000 0.324 23 A C -2.485 175.052 177.584 -0.079 0.000 1.117 23 A CA -1.755 50.230 52.037 -0.087 0.000 0.785 23 A CB 3.289 22.263 19.000 -0.043 0.000 1.254 23 A HN 0.266 8.352 8.150 -0.105 0.000 0.453 24 A N 1.341 124.124 122.820 -0.062 0.000 2.374 24 A HA 0.795 5.211 4.320 -0.078 -0.143 0.305 24 A C -1.194 176.326 177.584 -0.106 0.000 1.053 24 A CA -1.087 50.903 52.037 -0.079 0.000 0.726 24 A CB 2.608 21.580 19.000 -0.047 0.000 1.229 24 A HN -0.242 7.882 8.150 -0.044 0.000 0.431 25 S N 3.909 119.541 115.700 -0.114 0.000 2.572 25 S HA 0.248 4.630 4.470 -0.146 0.000 0.274 25 S C -0.696 173.827 174.600 -0.128 0.000 1.150 25 S CA -0.297 57.832 58.200 -0.118 0.000 0.944 25 S CB 1.023 64.181 63.200 -0.069 0.000 1.071 25 S HN 0.218 8.467 8.310 -0.102 0.000 0.479 26 G N 4.345 113.052 108.800 -0.154 0.000 2.302 26 G HA2 -0.043 3.855 3.960 -0.104 0.000 0.108 26 G HA3 -0.043 3.829 3.960 -0.147 0.000 0.108 26 G C -1.990 172.815 174.900 -0.157 0.000 0.930 26 G CA 0.915 45.930 45.100 -0.140 0.000 1.168 26 G HN 0.110 8.297 8.290 -0.171 0.000 0.398 27 R N 0.527 120.901 120.500 -0.209 0.000 2.879 27 R HA 0.286 4.508 4.340 -0.196 0.000 0.291 27 R C -2.609 173.529 176.300 -0.271 0.000 1.246 27 R CA 0.064 56.042 56.100 -0.203 0.000 1.083 27 R CB 1.674 31.893 30.300 -0.135 0.000 1.274 27 R HN 0.419 8.542 8.270 -0.244 0.000 0.393 28 T N 6.725 121.069 114.554 -0.350 0.000 3.933 28 T HA 0.198 4.385 4.350 -0.272 0.000 0.379 28 T C -2.052 172.412 174.700 -0.393 0.000 1.232 28 T CA 0.542 62.393 62.100 -0.414 0.000 1.122 28 T CB 1.457 69.904 68.868 -0.702 0.000 1.239 28 T HN 0.116 8.158 8.240 -0.330 0.000 0.475 29 G N 5.516 114.197 108.800 -0.199 0.000 5.302 29 G HA2 0.319 4.227 3.960 -0.087 0.000 0.223 29 G HA3 0.319 4.255 3.960 -0.040 0.000 0.223 29 G C -1.156 173.752 174.900 0.013 0.000 0.832 29 G CA 0.545 45.600 45.100 -0.075 0.000 0.714 29 G HN 0.450 8.646 8.290 -0.156 0.000 0.444 30 S N 1.265 116.964 115.700 -0.002 0.000 3.049 30 S HA 0.048 4.537 4.470 0.031 0.000 0.182 30 S C 0.424 175.061 174.600 0.061 0.000 0.725 30 S CA 0.518 58.731 58.200 0.021 0.000 0.811 30 S CB 0.898 64.087 63.200 -0.018 0.000 0.801 30 S HN -0.119 8.162 8.310 -0.048 0.000 0.627 31 T N 1.667 116.240 114.554 0.032 0.000 3.460 31 T HA 0.141 4.547 4.350 0.093 0.000 0.304 31 T C -1.660 173.026 174.700 -0.023 0.000 0.991 31 T CA -0.260 61.857 62.100 0.029 0.000 0.975 31 T CB 0.173 69.025 68.868 -0.026 0.000 1.196 31 T HN -0.108 8.131 8.240 -0.002 0.000 0.490 32 Y N 2.531 122.724 120.300 -0.178 0.000 2.335 32 Y HA -0.052 4.354 4.550 -0.382 -0.084 0.348 32 Y C -2.355 173.403 175.900 -0.237 0.000 1.280 32 Y CA -0.292 57.626 58.100 -0.303 0.000 1.504 32 Y CB 1.314 39.557 38.460 -0.362 0.000 1.366 32 Y HN -0.406 7.948 8.280 0.125 0.000 0.621 33 D N -2.218 117.344 120.400 -1.396 0.000 2.677 33 D HA 0.156 4.474 4.640 -0.569 -0.020 0.298 33 D C -1.906 173.794 176.300 -0.999 0.000 1.250 33 D CA -1.104 52.337 54.000 -0.932 0.000 0.888 33 D CB 3.049 43.635 40.800 -0.357 0.000 1.397 33 D HN -0.452 7.016 8.370 -1.620 -0.070 0.461 34 M N -0.826 118.651 119.600 -0.204 0.000 2.224 34 M HA 0.406 4.995 4.480 -0.070 -0.151 0.281 34 M C -1.866 174.502 176.300 0.114 0.000 1.025 34 M CA -0.165 55.106 55.300 -0.048 0.000 0.954 34 M CB 4.844 37.405 32.600 -0.065 0.000 1.639 34 M HN 0.477 8.777 8.290 0.017 0.000 0.461 35 G N 2.344 111.183 108.800 0.065 0.000 2.718 35 G HA2 0.701 4.754 3.960 0.046 0.000 0.295 35 G HA3 0.701 4.579 3.960 -0.117 0.011 0.295 35 G C -2.904 171.997 174.900 0.002 0.000 1.421 35 G CA -0.022 45.068 45.100 -0.017 0.000 0.902 35 G HN 0.601 8.940 8.290 0.082 0.000 0.501 36 W N 0.223 121.545 121.300 0.037 0.000 2.237 36 W HA 0.123 4.907 4.660 0.208 0.000 0.335 36 W C -1.500 175.066 176.519 0.079 0.000 1.230 36 W CA 0.315 57.734 57.345 0.124 0.000 1.253 36 W CB 1.570 31.111 29.460 0.134 0.000 1.129 36 W HN 0.719 9.120 8.180 0.368 0.000 0.590 37 F N -1.055 118.959 119.950 0.105 0.000 2.764 37 F HA 0.231 4.730 4.527 -0.116 -0.042 0.347 37 F C -1.708 173.970 175.800 -0.205 0.000 1.151 37 F CA -1.270 56.712 58.000 -0.030 0.000 1.021 37 F CB 4.849 43.959 39.000 0.183 0.000 1.438 37 F HN 0.447 8.980 8.300 0.554 0.100 0.516 38 R N -5.109 115.379 120.500 -0.020 0.000 2.734 38 R HA 0.725 5.271 4.340 -0.107 -0.270 0.271 38 R C -2.291 174.002 176.300 -0.012 0.000 1.021 38 R CA -1.333 54.679 56.100 -0.147 0.000 0.893 38 R CB 4.204 34.265 30.300 -0.398 0.000 1.244 38 R HN 1.025 9.263 8.270 0.104 0.095 0.464 39 Q N -0.621 119.181 119.800 0.005 0.000 2.479 39 Q HA 0.533 4.991 4.340 -0.005 -0.121 0.276 39 Q C -2.695 173.315 176.000 0.017 0.000 0.989 39 Q CA 0.094 55.899 55.803 0.004 0.000 0.864 39 Q CB 4.733 33.461 28.738 -0.017 0.000 1.444 39 Q HN -0.110 8.175 8.270 0.025 0.000 0.388 40 A N 2.201 125.025 122.820 0.007 0.000 2.430 40 A HA 0.812 5.147 4.320 0.025 0.000 0.300 40 A C -3.177 174.409 177.584 0.003 0.000 1.124 40 A CA -3.238 48.808 52.037 0.014 0.000 0.766 40 A CB 1.269 20.277 19.000 0.015 0.000 1.328 40 A HN 0.134 8.283 8.150 -0.003 0.000 0.424 41 P HA 0.038 4.455 4.420 -0.005 0.000 0.276 41 P C 0.423 177.722 177.300 -0.002 0.000 1.230 41 P CA 0.742 63.842 63.100 0.000 0.000 0.776 41 P CB 0.419 32.122 31.700 0.004 0.000 0.888 42 G N 1.421 110.218 108.800 -0.006 0.000 2.189 42 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.267 42 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.267 42 G C -0.731 174.165 174.900 -0.006 0.000 0.975 42 G CA 0.231 45.328 45.100 -0.006 0.000 0.644 42 G HN 0.408 8.693 8.290 -0.009 0.000 0.537 43 K N -0.516 119.880 120.400 -0.008 0.000 2.354 43 K HA 0.293 4.609 4.320 -0.006 0.000 0.238 43 K C -1.083 175.510 176.600 -0.012 0.000 1.068 43 K CA -0.994 55.288 56.287 -0.008 0.000 0.925 43 K CB 2.173 34.670 32.500 -0.006 0.000 1.286 43 K HN -0.598 7.549 8.250 -0.008 0.098 0.500 44 E N -1.166 119.029 120.200 -0.009 0.000 2.601 44 E HA 0.238 4.577 4.350 -0.018 0.000 0.250 44 E C -1.250 175.345 176.600 -0.007 0.000 1.099 44 E CA -1.225 55.170 56.400 -0.009 0.000 0.968 44 E CB 1.600 31.302 29.700 0.004 0.000 1.290 44 E HN 0.197 8.553 8.360 -0.007 0.000 0.505 45 R N 0.063 120.567 120.500 0.006 0.000 2.407 45 R HA 0.280 4.754 4.340 0.021 -0.121 0.303 45 R C -0.500 175.866 176.300 0.109 0.000 0.981 45 R CA -0.556 55.568 56.100 0.041 0.000 0.905 45 R CB 1.613 31.905 30.300 -0.012 0.000 1.099 45 R HN 0.203 8.478 8.270 0.008 0.000 0.459 46 E N 3.314 123.566 120.200 0.086 0.000 2.392 46 E HA 0.348 4.703 4.350 0.009 0.000 0.269 46 E C -2.467 173.960 176.600 -0.287 0.000 0.924 46 E CA -2.276 54.099 56.400 -0.041 0.000 0.784 46 E CB 3.940 33.574 29.700 -0.111 0.000 1.292 46 E HN 0.726 9.126 8.360 0.068 0.000 0.447 47 S N -1.308 113.942 115.700 -0.749 0.000 2.745 47 S HA 0.093 3.358 4.470 -2.008 0.000 0.292 47 S C -0.323 173.784 174.600 -0.821 0.000 1.133 47 S CA -1.211 56.076 58.200 -1.522 0.000 0.998 47 S CB 1.232 63.199 63.200 -2.056 0.000 1.087 47 S HN 0.184 8.183 8.310 -0.517 0.000 0.551 48 V N -0.607 118.867 119.914 -0.734 0.000 3.449 48 V HA 0.080 3.949 4.120 -0.419 0.000 0.208 48 V C -1.595 174.234 176.094 -0.442 0.000 1.269 48 V CA 0.213 62.249 62.300 -0.441 0.000 1.301 48 V CB 1.932 33.611 31.823 -0.240 0.000 1.306 48 V HN 0.458 8.131 8.190 -0.861 0.000 0.531 49 A N -4.236 118.352 122.820 -0.386 0.000 2.455 49 A HA 0.738 4.864 4.320 -0.759 -0.261 0.300 49 A C -2.833 174.578 177.584 -0.288 0.000 1.040 49 A CA -1.598 50.107 52.037 -0.554 0.000 0.697 49 A CB 3.008 21.523 19.000 -0.809 0.000 1.265 49 A HN -0.748 7.270 8.150 -0.221 0.000 0.407 50 A N 1.968 124.646 122.820 -0.236 0.000 2.515 50 A HA 0.913 5.366 4.320 0.045 -0.106 0.298 50 A C -2.367 175.313 177.584 0.160 0.000 1.059 50 A CA -1.699 50.355 52.037 0.027 0.000 0.698 50 A CB 3.225 22.232 19.000 0.012 0.000 1.289 50 A HN 0.444 8.280 8.150 -0.320 0.122 0.404 51 I N -2.361 118.337 120.570 0.213 0.000 2.493 51 I HA 0.396 4.677 4.170 0.185 0.000 0.298 51 I C -1.090 175.167 176.117 0.234 0.000 0.998 51 I CA -1.850 59.575 61.300 0.209 0.000 1.137 51 I CB 2.554 40.678 38.000 0.206 0.000 1.310 51 I HN 0.808 9.029 8.210 0.219 0.121 0.445 52 N N 2.566 121.385 118.700 0.199 0.000 2.434 52 N HA 0.085 4.912 4.740 0.145 0.000 0.266 52 N C -0.949 174.725 175.510 0.274 0.000 1.223 52 N CA -0.262 52.895 53.050 0.179 0.000 0.972 52 N CB 2.222 40.779 38.487 0.117 0.000 1.207 52 N HN -0.295 8.188 8.380 0.172 0.000 0.525 53 W N 2.710 124.017 121.300 0.011 0.000 2.374 53 W HA 0.152 4.855 4.660 0.071 0.000 0.302 53 W C -1.756 174.787 176.519 0.039 0.000 0.942 53 W CA -0.595 56.784 57.345 0.056 0.000 1.666 53 W CB -0.858 28.678 29.460 0.126 0.000 1.593 53 W HN 0.347 8.698 8.180 0.285 0.000 0.412 54 D N 2.977 123.324 120.400 -0.088 0.000 1.966 54 D HA 0.138 4.718 4.640 -0.099 0.000 0.061 54 D C -0.801 175.438 176.300 -0.102 0.000 1.477 54 D CA 0.508 54.463 54.000 -0.075 0.000 0.886 54 D CB 1.809 42.616 40.800 0.011 0.000 3.045 54 D HN -0.188 8.092 8.370 -0.150 0.000 0.197 55 S N -0.733 114.937 115.700 -0.051 0.000 3.673 55 S HA 0.080 4.516 4.470 -0.057 0.000 0.107 55 S C -1.663 172.932 174.600 -0.008 0.000 0.858 55 S CA 0.837 59.012 58.200 -0.042 0.000 0.821 55 S CB 0.216 63.390 63.200 -0.044 0.000 1.261 55 S HN 0.349 8.648 8.310 -0.019 0.000 0.685 56 A N 2.064 124.890 122.820 0.010 0.000 1.878 56 A HA 0.391 4.724 4.320 0.022 0.000 0.188 56 A C -0.978 176.633 177.584 0.046 0.000 2.104 56 A CA 0.409 52.463 52.037 0.028 0.000 1.140 56 A CB 1.563 20.584 19.000 0.035 0.000 1.057 56 A HN 0.303 8.459 8.150 0.009 0.000 0.646 57 R N -3.625 116.915 120.500 0.067 0.000 3.400 57 R HA 0.118 4.509 4.340 0.084 0.000 0.267 57 R C -1.776 174.599 176.300 0.125 0.000 0.924 57 R CA -0.445 55.710 56.100 0.093 0.000 0.787 57 R CB 0.791 31.150 30.300 0.099 0.000 1.658 57 R HN 0.126 8.438 8.270 0.069 0.000 0.443 58 T N -0.147 114.499 114.554 0.153 0.000 2.880 58 T HA 0.423 4.938 4.350 0.152 -0.074 0.279 58 T C -1.033 173.797 174.700 0.217 0.000 0.990 58 T CA -0.423 61.771 62.100 0.156 0.000 0.938 58 T CB 1.211 70.151 68.868 0.120 0.000 1.206 58 T HN 0.007 8.343 8.240 0.161 0.000 0.573 59 Y N 2.165 122.447 120.300 -0.030 0.000 2.535 59 Y HA 0.248 4.823 4.550 0.043 0.000 0.341 59 Y C -2.196 173.621 175.900 -0.138 0.000 1.041 59 Y CA -1.416 56.667 58.100 -0.027 0.000 1.307 59 Y CB 1.188 39.648 38.460 -0.000 0.000 1.095 59 Y HN 0.526 8.746 8.280 0.029 0.078 0.534 60 Y N 7.113 127.295 120.300 -0.198 0.000 2.392 60 Y HA 0.640 5.157 4.550 -0.356 -0.180 0.323 60 Y C -0.119 175.505 175.900 -0.461 0.000 1.291 60 Y CA -0.757 57.155 58.100 -0.314 0.000 1.345 60 Y CB 2.663 41.048 38.460 -0.126 0.000 1.320 60 Y HN -0.072 8.333 8.280 0.208 0.000 0.518 61 A N -0.494 122.209 122.820 -0.195 0.000 2.330 61 A HA 0.444 4.616 4.320 -0.247 0.000 0.329 61 A C -1.212 176.294 177.584 -0.131 0.000 1.135 61 A CA -1.568 50.325 52.037 -0.239 0.000 0.817 61 A CB 2.433 21.234 19.000 -0.332 0.000 1.269 61 A HN 0.096 8.213 8.150 -0.056 0.000 0.469 62 S N -0.745 114.891 115.700 -0.108 0.000 2.967 62 S HA 0.013 4.435 4.470 -0.080 0.000 0.254 62 S C -0.248 174.286 174.600 -0.109 0.000 1.089 62 S CA 0.890 59.039 58.200 -0.086 0.000 1.183 62 S CB -1.547 61.621 63.200 -0.053 0.000 0.848 62 S HN 0.237 8.484 8.310 -0.104 0.000 0.477 63 S N 0.052 115.660 115.700 -0.154 0.000 2.554 63 S HA 0.159 4.550 4.470 -0.132 0.000 0.227 63 S C -0.185 174.272 174.600 -0.239 0.000 1.050 63 S CA 0.576 58.671 58.200 -0.176 0.000 0.927 63 S CB 1.387 64.470 63.200 -0.196 0.000 0.859 63 S HN -0.148 7.926 8.310 -0.172 0.133 0.494 64 V N -6.590 113.148 119.914 -0.294 0.000 3.861 64 V HA 0.275 4.225 4.120 -0.284 0.000 0.454 64 V C -2.065 173.866 176.094 -0.271 0.000 1.667 64 V CA -0.896 61.164 62.300 -0.401 0.000 1.793 64 V CB 1.410 32.574 31.823 -1.100 0.000 1.098 64 V HN -0.884 7.162 8.190 -0.240 0.000 0.544 65 R N 2.538 122.913 120.500 -0.207 0.000 2.609 65 R HA -0.113 3.937 4.340 -0.485 0.000 0.271 65 R C -0.336 175.825 176.300 -0.232 0.000 1.403 65 R CA 0.875 56.816 56.100 -0.265 0.000 1.138 65 R CB -1.250 28.969 30.300 -0.135 0.000 1.142 65 R HN -0.595 7.571 8.270 -0.173 0.000 0.559 66 G N 6.586 115.231 108.800 -0.257 0.000 3.509 66 G HA2 -0.101 3.756 3.960 -0.172 0.000 0.220 66 G HA3 -0.101 3.794 3.960 -0.108 0.000 0.220 66 G C -0.049 174.806 174.900 -0.075 0.000 0.951 66 G CA 0.345 45.354 45.100 -0.152 0.000 0.844 66 G HN 0.250 8.318 8.290 -0.332 0.023 0.568 67 R N -1.389 119.112 120.500 0.001 0.000 2.310 67 R HA 0.129 4.497 4.340 0.048 0.000 0.199 67 R C -0.410 176.032 176.300 0.236 0.000 0.891 67 R CA 0.523 56.699 56.100 0.127 0.000 1.060 67 R CB 1.444 31.871 30.300 0.211 0.000 1.188 67 R HN -0.592 7.662 8.270 -0.026 0.000 0.607 68 F N 0.401 120.292 119.950 -0.099 0.000 2.396 68 F HA 0.385 5.055 4.527 -0.010 -0.150 0.343 68 F C 0.135 175.942 175.800 0.011 0.000 1.104 68 F CA -1.352 56.644 58.000 -0.007 0.000 1.161 68 F CB 0.596 39.670 39.000 0.122 0.000 1.146 68 F HN -0.605 7.897 8.300 0.338 0.000 0.522 69 T N 4.090 118.755 114.554 0.185 0.000 2.925 69 T HA 0.228 4.709 4.350 0.218 0.000 0.285 69 T C -1.472 173.414 174.700 0.310 0.000 1.021 69 T CA -0.534 61.691 62.100 0.208 0.000 1.042 69 T CB 2.031 70.948 68.868 0.082 0.000 1.037 69 T HN 0.830 8.973 8.240 0.052 0.128 0.481 70 I N 2.930 123.708 120.570 0.347 0.000 2.656 70 I HA 0.463 4.965 4.170 0.266 -0.173 0.292 70 I C -2.112 174.151 176.117 0.244 0.000 1.144 70 I CA -2.131 59.344 61.300 0.292 0.000 1.038 70 I CB 2.367 40.507 38.000 0.234 0.000 1.244 70 I HN 0.231 8.641 8.210 0.333 0.000 0.420 71 S N 6.091 121.949 115.700 0.263 0.000 2.688 71 S HA 0.307 4.895 4.470 0.196 0.000 0.275 71 S C -2.056 172.749 174.600 0.342 0.000 1.175 71 S CA -1.267 57.075 58.200 0.237 0.000 0.818 71 S CB 2.701 65.995 63.200 0.157 0.000 1.157 71 S HN 1.028 9.424 8.310 0.315 0.103 0.482 72 R N -0.753 119.922 120.500 0.291 0.000 2.888 72 R HA 0.584 5.380 4.340 0.554 -0.124 0.264 72 R C -0.553 175.933 176.300 0.310 0.000 1.045 72 R CA -1.055 55.275 56.100 0.383 0.000 0.962 72 R CB 2.568 33.033 30.300 0.274 0.000 1.210 72 R HN 0.345 8.728 8.270 0.190 0.000 0.479 73 D N 0.075 120.739 120.400 0.441 0.000 2.162 73 D HA -0.062 4.615 4.640 0.061 0.000 0.203 73 D C 0.545 176.932 176.300 0.145 0.000 0.967 73 D CA 0.892 55.054 54.000 0.270 0.000 0.840 73 D CB 0.942 41.988 40.800 0.410 0.000 0.972 73 D HN 0.462 9.146 8.370 0.524 0.000 0.482 74 N N -3.786 115.011 118.700 0.162 0.000 2.754 74 N HA -0.346 4.447 4.740 0.088 0.000 0.248 74 N C -1.526 174.037 175.510 0.087 0.000 1.093 74 N CA 0.811 53.918 53.050 0.095 0.000 0.699 74 N CB -0.939 37.578 38.487 0.050 0.000 1.016 74 N HN 0.530 9.043 8.380 0.221 0.000 0.552 75 A N -3.707 119.185 122.820 0.121 0.000 1.853 75 A HA 0.153 4.518 4.320 0.075 0.000 0.204 75 A C -0.275 177.375 177.584 0.111 0.000 1.724 75 A CA 0.798 52.894 52.037 0.098 0.000 1.105 75 A CB 1.397 20.452 19.000 0.091 0.000 1.101 75 A HN 0.052 8.284 8.150 0.163 0.015 0.495 76 K N -1.578 118.907 120.400 0.142 0.000 2.638 76 K HA 0.072 4.461 4.320 0.114 0.000 0.207 76 K C -0.488 176.218 176.600 0.176 0.000 1.429 76 K CA 0.246 56.611 56.287 0.131 0.000 0.957 76 K CB 2.236 34.794 32.500 0.097 0.000 1.733 76 K HN -0.137 8.332 8.250 0.167 -0.119 0.474 77 K N -0.533 119.981 120.400 0.189 0.000 2.286 77 K HA 0.106 4.654 4.320 0.381 0.000 0.257 77 K C -2.618 174.071 176.600 0.147 0.000 1.719 77 K CA 0.797 57.212 56.287 0.213 0.000 0.795 77 K CB 1.158 33.700 32.500 0.071 0.000 1.402 77 K HN 0.132 8.489 8.250 0.177 0.000 0.401 78 T N 1.905 116.580 114.554 0.200 0.000 2.912 78 T HA 0.572 5.009 4.350 -0.016 -0.097 0.299 78 T C -2.375 172.371 174.700 0.077 0.000 1.052 78 T CA -1.096 61.041 62.100 0.062 0.000 0.996 78 T CB 3.008 71.898 68.868 0.037 0.000 1.070 78 T HN -0.372 8.039 8.240 0.286 0.000 0.465 79 V N 0.049 119.876 119.914 -0.146 0.000 2.715 79 V HA 0.783 5.203 4.120 0.297 -0.121 0.310 79 V C -2.484 173.511 176.094 -0.165 0.000 1.054 79 V CA -3.127 59.201 62.300 0.047 0.000 0.928 79 V CB 2.080 33.994 31.823 0.153 0.000 1.007 79 V HN 1.069 9.125 8.190 -0.223 0.000 0.437 80 Y N 0.431 120.916 120.300 0.307 0.000 2.386 80 Y HA 0.761 5.747 4.550 0.345 -0.229 0.334 80 Y C -1.260 174.763 175.900 0.205 0.000 1.002 80 Y CA -2.067 56.193 58.100 0.267 0.000 1.068 80 Y CB 2.980 41.536 38.460 0.159 0.000 1.203 80 Y HN 0.843 9.359 8.280 0.573 0.108 0.443 81 L N 0.529 121.872 121.223 0.199 0.000 2.349 81 L HA 0.820 5.403 4.340 0.141 -0.160 0.278 81 L C -1.716 175.081 176.870 -0.122 0.000 0.996 81 L CA -1.601 53.248 54.840 0.016 0.000 0.825 81 L CB 3.479 45.424 42.059 -0.190 0.000 1.243 81 L HN 0.761 9.072 8.230 0.134 0.000 0.412 82 Q N 7.536 127.296 119.800 -0.066 0.000 2.441 82 Q HA 0.315 4.711 4.340 -0.191 -0.170 0.234 82 Q C -0.245 175.551 176.000 -0.341 0.000 1.078 82 Q CA -1.163 54.543 55.803 -0.163 0.000 0.907 82 Q CB 1.238 29.928 28.738 -0.080 0.000 1.269 82 Q HN 0.448 8.623 8.270 0.028 0.112 0.502 83 M N 8.316 127.549 119.600 -0.612 0.000 2.775 83 M HA 0.071 3.416 4.480 -1.892 0.000 0.313 83 M C -1.337 174.472 176.300 -0.820 0.000 1.429 83 M CA 0.346 54.865 55.300 -1.303 0.000 1.494 83 M CB -1.878 29.832 32.600 -1.482 0.000 1.274 83 M HN 0.971 8.951 8.290 -0.516 0.000 0.491 84 N N 3.720 122.101 118.700 -0.531 0.000 2.405 84 N HA 0.080 4.678 4.740 -0.236 0.000 0.269 84 N C 0.231 175.658 175.510 -0.139 0.000 1.249 84 N CA -0.747 52.154 53.050 -0.249 0.000 0.974 84 N CB 0.402 38.810 38.487 -0.132 0.000 1.204 84 N HN -0.447 7.642 8.380 -0.485 0.000 0.565 85 S N -2.064 113.598 115.700 -0.063 0.000 3.367 85 S HA -0.388 4.074 4.470 -0.014 0.000 0.375 85 S C -0.452 174.178 174.600 0.049 0.000 0.962 85 S CA 0.673 58.872 58.200 -0.001 0.000 1.229 85 S CB -0.613 62.601 63.200 0.024 0.000 0.905 85 S HN 0.215 8.480 8.310 -0.074 0.000 0.482 86 L N -2.571 118.655 121.223 0.005 0.000 2.472 86 L HA -0.269 4.197 4.340 0.209 0.000 0.273 86 L C 0.245 177.158 176.870 0.072 0.000 1.254 86 L CA 1.895 56.775 54.840 0.067 0.000 0.823 86 L CB 0.765 42.808 42.059 -0.027 0.000 1.096 86 L HN -0.109 8.081 8.230 -0.061 0.004 0.521 87 K N -0.557 119.899 120.400 0.093 0.000 2.522 87 K HA 0.381 4.724 4.320 0.038 0.000 0.275 87 K C -1.875 174.755 176.600 0.050 0.000 1.006 87 K CA -1.459 54.863 56.287 0.058 0.000 0.890 87 K CB 1.547 34.080 32.500 0.054 0.000 1.475 87 K HN -0.529 7.948 8.250 0.136 -0.145 0.441 88 P HA 0.038 4.475 4.420 0.029 0.000 0.239 88 P C -0.834 176.487 177.300 0.035 0.000 1.184 88 P CA 1.230 64.347 63.100 0.029 0.000 0.760 88 P CB 0.468 32.178 31.700 0.018 0.000 0.884 89 E N -2.617 117.607 120.200 0.040 0.000 2.364 89 E HA -0.009 4.358 4.350 0.029 0.000 0.196 89 E C 0.667 177.305 176.600 0.063 0.000 0.990 89 E CA 1.063 57.484 56.400 0.035 0.000 0.886 89 E CB -0.271 29.437 29.700 0.013 0.000 0.866 89 E HN 0.175 8.455 8.360 0.043 0.105 0.493 90 D N 0.009 120.471 120.400 0.103 0.000 2.277 90 D HA -0.008 4.748 4.640 0.193 0.000 0.208 90 D C 0.706 177.135 176.300 0.215 0.000 0.962 90 D CA 1.649 55.766 54.000 0.195 0.000 0.865 90 D CB 0.251 41.218 40.800 0.278 0.000 0.939 90 D HN -0.495 7.822 8.370 0.094 0.109 0.510 91 T N 3.908 118.535 114.554 0.122 0.000 2.695 91 T HA -0.300 4.321 4.350 0.085 -0.220 0.264 91 T C -1.095 173.684 174.700 0.131 0.000 0.993 91 T CA 2.888 65.048 62.100 0.100 0.000 1.248 91 T CB -0.781 68.122 68.868 0.058 0.000 0.946 91 T HN -0.506 7.754 8.240 0.092 0.035 0.526 92 A N 4.595 127.533 122.820 0.197 0.000 2.483 92 A HA 0.134 4.529 4.320 0.126 0.000 0.294 92 A C -2.884 174.862 177.584 0.269 0.000 1.077 92 A CA -0.600 51.554 52.037 0.194 0.000 0.633 92 A CB 2.360 21.459 19.000 0.164 0.000 1.318 92 A HN -0.385 7.895 8.150 0.218 0.000 0.455 93 V N -0.122 119.909 119.914 0.195 0.000 2.370 93 V HA 0.085 4.338 4.120 0.221 0.000 0.257 93 V C -1.647 174.614 176.094 0.279 0.000 1.064 93 V CA -0.846 61.579 62.300 0.208 0.000 0.975 93 V CB 0.530 32.422 31.823 0.114 0.000 1.067 93 V HN -0.143 8.125 8.190 0.131 0.000 0.485 94 Y N 10.955 131.360 120.300 0.175 0.000 2.585 94 Y HA 0.388 5.338 4.550 0.280 -0.232 0.354 94 Y C -0.289 175.832 175.900 0.368 0.000 1.024 94 Y CA -0.263 58.006 58.100 0.281 0.000 1.321 94 Y CB -0.342 38.273 38.460 0.258 0.000 1.151 94 Y HN 0.911 9.415 8.280 0.523 0.089 0.525 95 T N 6.556 121.339 114.554 0.382 0.000 2.767 95 T HA 0.140 4.667 4.350 0.295 0.000 0.284 95 T C -1.653 173.233 174.700 0.308 0.000 0.973 95 T CA -1.269 61.026 62.100 0.324 0.000 0.996 95 T CB 1.292 70.304 68.868 0.239 0.000 0.927 95 T HN -0.024 8.298 8.240 0.291 0.092 0.456 96 c N 7.876 126.512 118.600 0.060 0.000 2.527 96 c HA 0.068 4.426 4.570 -0.353 0.000 0.396 96 c C -1.481 172.508 174.090 -0.168 0.000 1.289 96 c CA -0.858 55.278 56.329 -0.322 0.000 2.047 96 c CB 0.866 42.875 42.510 -0.835 0.000 2.568 96 c HN 0.827 9.098 8.230 0.069 0.000 0.573 97 G N 3.914 112.567 108.800 -0.245 0.000 2.766 97 G HA2 0.634 4.431 3.960 -0.306 0.000 0.288 97 G HA3 0.634 4.214 3.960 -0.721 -0.053 0.288 97 G C -3.432 171.343 174.900 -0.209 0.000 1.408 97 G CA -0.765 44.113 45.100 -0.371 0.000 0.852 97 G HN 0.569 8.716 8.290 -0.239 0.000 0.487 98 A N -2.940 119.755 122.820 -0.208 0.000 2.532 98 A HA 0.883 5.317 4.320 0.014 -0.106 0.290 98 A C -2.310 175.106 177.584 -0.281 0.000 1.143 98 A CA -1.647 50.311 52.037 -0.131 0.000 0.728 98 A CB 3.624 22.578 19.000 -0.077 0.000 1.317 98 A HN 0.206 7.974 8.150 -0.420 0.130 0.414 99 G N -3.770 104.521 108.800 -0.848 0.000 2.714 99 G HA2 0.691 4.217 3.960 -0.760 0.000 0.292 99 G HA3 0.691 3.576 3.960 -2.057 -0.159 0.292 99 G C -2.736 171.796 174.900 -0.613 0.000 1.308 99 G CA -1.618 42.823 45.100 -1.098 0.000 0.964 99 G HN -0.339 7.396 8.290 -1.026 -0.060 0.484 100 E N -0.197 119.710 120.200 -0.487 0.000 2.347 100 E HA 0.261 4.482 4.350 -0.215 0.000 0.285 100 E C -0.145 176.317 176.600 -0.229 0.000 0.925 100 E CA -0.451 55.791 56.400 -0.262 0.000 0.779 100 E CB 2.312 31.915 29.700 -0.162 0.000 1.233 100 E HN 0.322 8.233 8.360 -0.560 0.113 0.414 101 G N 5.674 114.373 108.800 -0.169 0.000 2.180 101 G HA2 -0.436 3.467 3.960 -0.095 0.000 0.263 101 G HA3 -0.436 3.462 3.960 -0.104 0.000 0.263 101 G C 0.076 174.890 174.900 -0.144 0.000 0.989 101 G CA 1.007 46.032 45.100 -0.125 0.000 0.692 101 G HN 0.962 9.165 8.290 -0.145 0.000 0.526 102 G N -2.653 106.009 108.800 -0.230 0.000 2.201 102 G HA2 -0.362 3.457 3.960 -0.235 0.000 0.212 102 G HA3 -0.362 3.521 3.960 -0.128 0.000 0.212 102 G C -0.256 174.488 174.900 -0.261 0.000 0.994 102 G CA -0.253 44.717 45.100 -0.217 0.000 0.644 102 G HN 0.304 8.348 8.290 -0.304 0.064 0.508 103 T N 1.289 115.658 114.554 -0.308 0.000 2.910 103 T HA 0.202 4.530 4.350 -0.036 0.000 0.279 103 T C -1.948 172.444 174.700 -0.513 0.000 0.989 103 T CA -1.165 60.805 62.100 -0.218 0.000 0.968 103 T CB 1.801 70.615 68.868 -0.090 0.000 1.135 103 T HN -0.406 7.482 8.240 -0.292 0.177 0.562 104 W N -0.890 120.332 121.300 -0.129 0.000 2.481 104 W HA 0.289 4.889 4.660 -0.341 -0.145 0.285 104 W C -1.219 175.062 176.519 -0.397 0.000 1.017 104 W CA -0.433 56.725 57.345 -0.312 0.000 1.499 104 W CB 0.812 30.073 29.460 -0.332 0.000 1.381 104 W HN 0.177 8.447 8.180 0.149 0.000 0.390 105 D N 1.185 121.466 120.400 -0.200 0.000 2.462 105 D HA 0.060 4.743 4.640 0.072 0.000 0.221 105 D C -0.148 175.994 176.300 -0.263 0.000 1.173 105 D CA -0.782 53.154 54.000 -0.106 0.000 0.831 105 D CB 1.035 41.834 40.800 -0.002 0.000 1.001 105 D HN -0.039 8.194 8.370 -0.229 0.000 0.499 106 S N 0.550 115.887 115.700 -0.606 0.000 2.454 106 S HA 0.241 4.576 4.470 -0.225 0.000 0.306 106 S C -1.173 172.922 174.600 -0.841 0.000 1.100 106 S CA -0.253 57.658 58.200 -0.483 0.000 1.087 106 S CB 1.382 64.424 63.200 -0.263 0.000 1.019 106 S HN -0.640 7.188 8.310 -0.681 0.072 0.480 107 W N 3.354 124.600 121.300 -0.091 0.000 3.029 107 W HA 0.416 5.118 4.660 -0.157 -0.136 0.339 107 W C -1.078 175.387 176.519 -0.090 0.000 1.198 107 W CA -1.198 56.075 57.345 -0.119 0.000 1.148 107 W CB 3.443 32.828 29.460 -0.124 0.000 1.451 107 W HN 0.247 8.453 8.180 0.044 0.000 0.564 108 G N -1.649 107.247 108.800 0.160 0.000 3.019 108 G HA2 0.258 4.267 3.960 0.042 0.000 0.152 108 G HA3 0.258 4.293 3.960 0.014 -0.066 0.152 108 G C -1.422 173.527 174.900 0.082 0.000 1.320 108 G CA -0.476 44.663 45.100 0.066 0.000 1.013 108 G HN 0.041 8.458 8.290 0.211 0.000 0.593 109 Q N 0.137 119.975 119.800 0.063 0.000 2.259 109 Q HA -0.021 4.350 4.340 0.052 0.000 0.201 109 Q C 0.023 176.073 176.000 0.083 0.000 0.938 109 Q CA 0.068 55.909 55.803 0.063 0.000 0.872 109 Q CB 1.174 29.945 28.738 0.055 0.000 0.971 109 Q HN -0.297 8.278 8.270 0.049 -0.275 0.494 110 G N -2.493 106.380 108.800 0.121 0.000 2.675 110 G HA2 -0.253 3.974 3.960 0.220 0.000 0.686 110 G HA3 -0.253 3.786 3.960 0.131 0.000 0.686 110 G C -1.649 173.363 174.900 0.187 0.000 1.215 110 G CA -0.514 44.686 45.100 0.167 0.000 0.777 110 G HN -0.386 8.266 8.290 0.117 -0.291 0.638 111 T N 0.741 115.446 114.554 0.252 0.000 3.170 111 T HA 0.179 4.622 4.350 0.154 0.000 0.315 111 T C -1.089 173.734 174.700 0.206 0.000 0.967 111 T CA -0.340 61.888 62.100 0.214 0.000 1.024 111 T CB 1.829 70.844 68.868 0.244 0.000 1.018 111 T HN 0.365 8.666 8.240 0.313 0.127 0.449 112 Q N 9.121 129.003 119.800 0.135 0.000 2.304 112 Q HA 0.062 4.671 4.340 0.170 -0.167 0.260 112 Q C -1.501 174.537 176.000 0.064 0.000 0.965 112 Q CA 0.792 56.666 55.803 0.119 0.000 0.898 112 Q CB 0.987 29.774 28.738 0.082 0.000 1.196 112 Q HN 0.416 8.752 8.270 0.110 0.000 0.402 113 V N 7.162 127.109 119.914 0.055 0.000 2.384 113 V HA 0.232 4.514 4.120 -0.064 -0.200 0.287 113 V C -0.860 175.233 176.094 -0.002 0.000 1.020 113 V CA -1.522 60.753 62.300 -0.042 0.000 0.850 113 V CB 1.765 33.464 31.823 -0.207 0.000 0.987 113 V HN 0.735 8.891 8.190 0.131 0.112 0.436 114 T N 10.728 125.273 114.554 -0.016 0.000 2.772 114 T HA 0.376 4.735 4.350 0.014 0.000 0.288 114 T C -1.408 173.284 174.700 -0.013 0.000 0.994 114 T CA -0.056 62.043 62.100 -0.002 0.000 0.951 114 T CB 0.489 69.358 68.868 0.002 0.000 0.933 114 T HN 0.023 8.244 8.240 -0.032 0.000 0.447 115 V N 7.026 126.939 119.914 -0.001 0.000 3.221 115 V HA 0.589 4.894 4.120 -0.016 -0.195 0.305 115 V C -0.950 175.146 176.094 0.003 0.000 1.263 115 V CA -3.901 58.396 62.300 -0.004 0.000 1.048 115 V CB 2.442 34.267 31.823 0.004 0.000 1.203 115 V HN 0.331 8.528 8.190 0.012 0.000 0.476 116 S N -1.642 114.059 115.700 0.003 0.000 6.462 116 S HA 0.061 4.535 4.470 0.007 0.000 0.096 116 S C -1.061 173.541 174.600 0.004 0.000 1.299 116 S CA 0.307 58.509 58.200 0.004 0.000 1.233 116 S CB -0.254 62.946 63.200 0.000 0.000 1.853 116 S HN 0.410 8.720 8.310 0.001 0.000 0.591 117 S N 0.000 115.700 115.700 -0.000 0.000 2.498 117 S HA 0.000 4.471 4.470 0.001 0.000 0.327 117 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 117 S CB 0.000 63.201 63.200 0.001 0.000 0.593 117 S HN 0.000 8.308 8.310 -0.003 0.000 0.517