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 1uw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEQRFCVDY AKRGTAGCKK CKEKIVKGVC RIGKVVPNPF SESGGDMKEW DATA SEQUENCE YHIKCMFEKL ERARATTKKI EDLTELEGWE ELEDNEKEQI TQHIADLSSK DATA SEQUENCE AAGTPKKKAV VQAKLTT 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 A N 3.466 126.290 122.820 0.006 0.000 2.508 2 A HA 0.393 4.718 4.320 0.007 0.000 0.336 2 A C -1.179 176.410 177.584 0.010 0.000 1.360 2 A CA -0.050 51.992 52.037 0.008 0.000 0.841 2 A CB 0.211 19.217 19.000 0.010 0.000 1.136 2 A HN 0.227 8.381 8.150 0.006 0.000 0.489 3 E N 3.322 123.525 120.200 0.005 0.000 2.145 3 E HA 0.209 4.566 4.350 0.011 0.000 0.262 3 E C -1.317 175.282 176.600 -0.002 0.000 0.883 3 E CA -0.122 56.280 56.400 0.004 0.000 0.748 3 E CB 1.052 30.751 29.700 -0.003 0.000 1.140 3 E HN 0.267 8.628 8.360 0.001 0.000 0.417 4 Q N 3.683 123.493 119.800 0.016 0.000 2.321 4 Q HA 0.258 4.571 4.340 -0.044 0.000 0.270 4 Q C -0.878 175.135 176.000 0.021 0.000 1.032 4 Q CA -0.591 55.218 55.803 0.010 0.000 0.784 4 Q CB 2.300 31.088 28.738 0.085 0.000 1.264 4 Q HN 0.297 8.586 8.270 0.031 0.000 0.448 5 R N 3.491 123.944 120.500 -0.078 0.000 2.437 5 R HA 0.392 4.762 4.340 0.049 0.000 0.310 5 R C -1.906 174.300 176.300 -0.157 0.000 0.955 5 R CA -0.764 55.309 56.100 -0.046 0.000 0.851 5 R CB 2.022 32.282 30.300 -0.067 0.000 1.161 5 R HN 0.037 8.209 8.270 -0.164 0.000 0.446 6 F N 3.628 123.579 119.950 0.001 0.000 2.532 6 F HA 0.760 5.453 4.527 -0.005 -0.169 0.321 6 F C -0.700 175.131 175.800 0.052 0.000 1.089 6 F CA -0.910 57.096 58.000 0.009 0.000 0.926 6 F CB 4.488 43.483 39.000 -0.008 0.000 1.168 6 F HN 0.401 8.850 8.300 0.249 0.000 0.459 7 C N 0.705 120.171 119.300 0.277 0.000 2.889 7 C HA 0.275 4.947 4.460 0.213 -0.084 0.307 7 C C -1.932 173.244 174.990 0.310 0.000 1.251 7 C CA -2.158 57.007 59.018 0.245 0.000 1.593 7 C CB 4.561 32.416 27.740 0.190 0.000 2.104 7 C HN 1.032 9.310 8.230 0.268 0.113 0.476 8 V N 2.061 122.116 119.914 0.236 0.000 2.448 8 V HA 0.283 4.540 4.120 0.229 0.000 0.295 8 V C -1.472 174.683 176.094 0.101 0.000 1.025 8 V CA -0.714 61.701 62.300 0.191 0.000 0.859 8 V CB 1.423 33.354 31.823 0.179 0.000 0.988 8 V HN 0.187 8.370 8.190 0.179 0.115 0.431 9 D N 5.859 126.261 120.400 0.004 0.000 2.596 9 D HA 0.342 4.947 4.640 -0.058 0.000 0.234 9 D C -2.485 173.654 176.300 -0.268 0.000 1.181 9 D CA -1.675 52.233 54.000 -0.154 0.000 0.856 9 D CB 4.620 45.208 40.800 -0.352 0.000 1.498 9 D HN 0.653 9.040 8.370 0.028 0.000 0.446 10 Y N 0.604 120.783 120.300 -0.201 0.000 2.420 10 Y HA 0.169 4.635 4.550 -0.140 0.000 0.334 10 Y C 0.457 176.211 175.900 -0.244 0.000 1.094 10 Y CA -0.140 57.857 58.100 -0.171 0.000 1.126 10 Y CB 2.819 41.223 38.460 -0.094 0.000 1.217 10 Y HN 0.103 8.389 8.280 0.010 0.000 0.462 11 A N 5.053 127.911 122.820 0.065 0.000 2.511 11 A HA 0.009 4.196 4.320 -0.222 0.000 0.242 11 A C -1.144 176.413 177.584 -0.044 0.000 1.069 11 A CA 0.765 52.757 52.037 -0.076 0.000 0.763 11 A CB 0.511 19.498 19.000 -0.022 0.000 1.001 11 A HN 0.370 8.654 8.150 0.223 0.000 0.498 12 K N 3.368 123.717 120.400 -0.085 0.000 2.309 12 K HA 0.016 4.304 4.320 -0.053 0.000 0.210 12 K C -1.278 175.294 176.600 -0.047 0.000 1.114 12 K CA 1.080 57.331 56.287 -0.060 0.000 0.912 12 K CB 1.297 33.757 32.500 -0.066 0.000 1.198 12 K HN 0.364 8.538 8.250 -0.127 0.000 0.471 13 R N -2.096 118.376 120.500 -0.047 0.000 2.535 13 R HA 0.089 4.414 4.340 -0.025 0.000 0.274 13 R C -1.172 175.114 176.300 -0.024 0.000 1.090 13 R CA 0.204 56.287 56.100 -0.029 0.000 0.930 13 R CB 0.936 31.222 30.300 -0.023 0.000 1.223 13 R HN -0.137 8.097 8.270 -0.061 0.000 0.441 14 G N 4.033 112.824 108.800 -0.015 0.000 2.629 14 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.686 14 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.686 14 G C -1.683 173.214 174.900 -0.006 0.000 1.232 14 G CA -0.856 44.241 45.100 -0.006 0.000 0.803 14 G HN 0.059 8.342 8.290 -0.012 0.000 0.638 15 T N -2.611 111.945 114.554 0.005 0.000 2.829 15 T HA 0.625 5.234 4.350 0.005 -0.256 0.280 15 T C -1.121 173.588 174.700 0.015 0.000 0.999 15 T CA -1.752 60.355 62.100 0.010 0.000 0.983 15 T CB 2.267 71.146 68.868 0.019 0.000 0.968 15 T HN -0.038 8.206 8.240 0.008 0.000 0.446 16 A N 3.592 126.421 122.820 0.015 0.000 2.356 16 A HA 0.326 4.659 4.320 0.022 0.000 0.310 16 A C -0.615 176.973 177.584 0.007 0.000 1.075 16 A CA -0.815 51.235 52.037 0.022 0.000 0.746 16 A CB 2.577 21.613 19.000 0.062 0.000 1.221 16 A HN -0.138 8.075 8.150 0.005 -0.061 0.443 17 G N 1.371 110.175 108.800 0.006 0.000 2.307 17 G HA2 -0.149 3.817 3.960 0.009 0.000 0.271 17 G HA3 -0.149 4.012 3.960 0.038 -0.178 0.271 17 G C -0.788 174.097 174.900 -0.024 0.000 1.191 17 G CA -0.204 44.902 45.100 0.010 0.000 1.024 17 G HN 0.283 8.577 8.290 0.006 0.000 0.441 18 C N 6.994 126.280 119.300 -0.023 0.000 2.700 18 C HA 0.043 4.513 4.460 -0.191 -0.125 0.397 18 C C 0.327 175.293 174.990 -0.038 0.000 1.301 18 C CA -0.519 58.440 59.018 -0.098 0.000 2.219 18 C CB 1.042 28.697 27.740 -0.143 0.000 2.699 18 C HN -0.403 7.848 8.230 0.036 0.000 0.669 19 K N 4.879 125.211 120.400 -0.114 0.000 2.098 19 K HA 0.076 4.398 4.320 0.003 0.000 0.257 19 K C 0.294 176.990 176.600 0.161 0.000 0.999 19 K CA 0.220 56.510 56.287 0.006 0.000 0.924 19 K CB 0.966 33.441 32.500 -0.041 0.000 1.028 19 K HN -0.050 8.010 8.250 -0.316 0.000 0.466 20 K N -2.637 117.846 120.400 0.139 0.000 3.230 20 K HA -0.220 4.166 4.320 0.109 0.000 0.285 20 K C -1.730 174.951 176.600 0.135 0.000 1.196 20 K CA 0.749 57.122 56.287 0.143 0.000 0.838 20 K CB -1.396 31.219 32.500 0.192 0.000 1.262 20 K HN 0.514 8.823 8.250 0.099 0.000 0.492 21 C N -6.081 113.291 119.300 0.120 0.000 3.253 21 C HA 0.181 4.694 4.460 0.088 0.000 0.342 21 C C -0.756 174.288 174.990 0.090 0.000 1.306 21 C CA -1.802 57.283 59.018 0.111 0.000 1.207 21 C CB 2.129 29.966 27.740 0.161 0.000 1.479 21 C HN -0.349 7.921 8.230 0.103 0.022 0.469 22 K N 1.990 122.432 120.400 0.069 0.000 3.127 22 K HA 0.224 4.577 4.320 0.054 0.000 0.236 22 K C -1.171 175.467 176.600 0.064 0.000 1.271 22 K CA -0.054 56.267 56.287 0.056 0.000 1.224 22 K CB -1.294 31.229 32.500 0.039 0.000 1.482 22 K HN 0.321 8.607 8.250 0.060 0.000 0.435 23 E N -0.549 119.714 120.200 0.104 0.000 2.442 23 E HA 0.289 4.691 4.350 0.086 0.000 0.261 23 E C -2.211 174.499 176.600 0.184 0.000 0.935 23 E CA -1.158 55.321 56.400 0.133 0.000 0.856 23 E CB 3.221 32.992 29.700 0.119 0.000 1.571 23 E HN -0.452 7.913 8.360 0.127 0.071 0.431 24 K N -2.458 118.072 120.400 0.215 0.000 2.482 24 K HA 0.499 5.086 4.320 0.095 -0.210 0.257 24 K C -1.080 175.614 176.600 0.157 0.000 0.969 24 K CA -1.484 54.888 56.287 0.141 0.000 0.842 24 K CB 3.428 35.976 32.500 0.081 0.000 1.359 24 K HN -0.005 8.374 8.250 0.215 0.000 0.441 25 I N 2.777 123.358 120.570 0.018 0.000 2.291 25 I HA 0.080 4.284 4.170 0.056 0.000 0.290 25 I C -1.230 174.896 176.117 0.016 0.000 1.050 25 I CA -0.107 61.179 61.300 -0.024 0.000 1.245 25 I CB -0.480 37.430 38.000 -0.150 0.000 1.405 25 I HN 0.784 8.857 8.210 -0.008 0.133 0.478 26 V N 7.346 127.296 119.914 0.060 0.000 2.975 26 V HA 0.257 4.387 4.120 0.016 0.000 0.318 26 V C -0.018 176.096 176.094 0.033 0.000 1.077 26 V CA -3.095 59.227 62.300 0.036 0.000 1.000 26 V CB 2.774 34.625 31.823 0.048 0.000 1.066 26 V HN -0.148 8.110 8.190 0.112 0.000 0.452 27 K N 3.646 124.054 120.400 0.013 0.000 2.511 27 K HA -0.488 3.833 4.320 0.002 0.000 0.277 27 K C 0.764 177.381 176.600 0.029 0.000 1.025 27 K CA 2.164 58.456 56.287 0.008 0.000 1.112 27 K CB -0.408 32.087 32.500 -0.009 0.000 0.859 27 K HN 0.366 8.619 8.250 0.006 0.000 0.485 28 G N 2.095 110.925 108.800 0.050 0.000 2.192 28 G HA2 -0.336 3.653 3.960 0.049 0.000 0.193 28 G HA3 -0.336 3.626 3.960 0.003 0.000 0.193 28 G C -1.127 173.894 174.900 0.200 0.000 0.999 28 G CA -0.326 44.816 45.100 0.071 0.000 0.659 28 G HN 0.490 8.815 8.290 0.059 0.000 0.503 29 V N 0.817 120.859 119.914 0.213 0.000 2.459 29 V HA 0.319 4.570 4.120 0.219 0.000 0.295 29 V C -1.293 174.866 176.094 0.109 0.000 1.029 29 V CA -1.716 60.704 62.300 0.200 0.000 0.874 29 V CB 1.726 33.649 31.823 0.166 0.000 0.985 29 V HN -0.532 7.752 8.190 0.157 0.000 0.438 30 C N 8.146 127.379 119.300 -0.111 0.000 2.435 30 C HA 0.140 4.059 4.460 -0.902 0.000 0.375 30 C C -1.445 173.403 174.990 -0.236 0.000 1.281 30 C CA -0.994 57.654 59.018 -0.616 0.000 1.963 30 C CB 0.790 27.974 27.740 -0.926 0.000 2.490 30 C HN 0.781 9.012 8.230 0.002 0.000 0.557 31 R N 5.466 125.846 120.500 -0.201 0.000 2.795 31 R HA 0.530 5.090 4.340 0.103 -0.158 0.275 31 R C -2.181 174.264 176.300 0.242 0.000 0.981 31 R CA -2.590 53.540 56.100 0.050 0.000 0.917 31 R CB 2.950 33.268 30.300 0.031 0.000 1.202 31 R HN 0.687 8.765 8.270 -0.319 0.000 0.469 32 I N 0.335 121.163 120.570 0.430 0.000 2.392 32 I HA 0.584 5.157 4.170 0.438 -0.140 0.295 32 I C 0.081 176.581 176.117 0.637 0.000 0.985 32 I CA -1.321 60.279 61.300 0.500 0.000 1.221 32 I CB 2.546 40.766 38.000 0.367 0.000 1.366 32 I HN 0.568 9.040 8.210 0.438 0.000 0.467 33 G N 4.206 113.293 108.800 0.478 0.000 2.335 33 G HA2 0.362 3.981 3.960 -0.569 0.000 0.316 33 G HA3 0.362 4.327 3.960 -0.454 -0.277 0.316 33 G C -2.659 172.105 174.900 -0.228 0.000 1.129 33 G CA -1.338 43.635 45.100 -0.211 0.000 0.899 33 G HN 0.817 9.302 8.290 0.543 0.131 0.448 34 K N 6.073 126.230 120.400 -0.404 0.000 2.367 34 K HA 0.696 4.505 4.320 -1.153 -0.181 0.263 34 K C -1.211 175.085 176.600 -0.507 0.000 1.000 34 K CA -1.507 54.287 56.287 -0.822 0.000 0.891 34 K CB 2.696 34.589 32.500 -1.013 0.000 1.117 34 K HN -0.284 7.785 8.250 -0.301 0.000 0.443 35 V N 8.481 128.148 119.914 -0.411 0.000 2.334 35 V HA 0.319 4.488 4.120 -0.252 -0.200 0.267 35 V C -1.575 174.392 176.094 -0.212 0.000 1.040 35 V CA -0.938 61.207 62.300 -0.259 0.000 0.866 35 V CB -0.575 31.139 31.823 -0.182 0.000 1.019 35 V HN 0.912 8.736 8.190 -0.426 0.110 0.468 36 V N 8.850 128.657 119.914 -0.179 0.000 2.680 36 V HA 0.539 4.593 4.120 -0.109 0.000 0.309 36 V C -2.812 173.233 176.094 -0.082 0.000 1.052 36 V CA -4.708 57.519 62.300 -0.122 0.000 0.908 36 V CB 4.803 36.553 31.823 -0.123 0.000 1.001 36 V HN -0.225 7.855 8.190 -0.184 0.000 0.431 37 P HA 0.232 4.825 4.420 -0.035 -0.194 0.282 37 P C -1.419 175.871 177.300 -0.017 0.000 1.262 37 P CA -0.975 62.106 63.100 -0.032 0.000 0.773 37 P CB 0.192 31.879 31.700 -0.021 0.000 0.879 38 N N 5.057 123.754 118.700 -0.004 0.000 2.437 38 N HA 0.329 5.079 4.740 0.016 0.000 0.259 38 N C -1.711 173.843 175.510 0.073 0.000 0.983 38 N CA -2.006 51.059 53.050 0.024 0.000 0.937 38 N CB 0.424 38.913 38.487 0.005 0.000 1.122 38 N HN -0.095 8.280 8.380 -0.008 0.000 0.499 39 P HA 0.199 4.652 4.420 0.055 0.000 0.244 39 P C -1.874 175.519 177.300 0.155 0.000 1.769 39 P CA 0.452 63.600 63.100 0.079 0.000 1.102 39 P CB -1.362 30.366 31.700 0.047 0.000 1.937 40 F N 2.717 122.656 119.950 -0.018 0.000 1.890 40 F HA 0.140 4.659 4.527 -0.014 0.000 0.261 40 F C -0.963 174.828 175.800 -0.016 0.000 1.066 40 F CA 0.381 58.372 58.000 -0.016 0.000 1.235 40 F CB 1.907 40.896 39.000 -0.018 0.000 1.548 40 F HN -0.110 8.276 8.300 0.196 0.031 0.593 41 S N 0.534 116.448 115.700 0.357 0.000 2.638 41 S HA 0.196 4.721 4.470 0.092 0.000 0.298 41 S C 0.433 175.080 174.600 0.079 0.000 1.111 41 S CA -1.593 56.724 58.200 0.196 0.000 1.027 41 S CB 1.196 64.560 63.200 0.273 0.000 1.064 41 S HN -0.014 8.534 8.310 0.396 0.000 0.525 42 E N 2.837 123.060 120.200 0.037 0.000 2.166 42 E HA 0.037 4.395 4.350 0.013 0.000 0.192 42 E C 0.736 177.347 176.600 0.018 0.000 0.967 42 E CA 1.187 57.596 56.400 0.016 0.000 0.840 42 E CB 0.124 29.824 29.700 0.000 0.000 0.795 42 E HN 0.457 8.836 8.360 0.032 0.000 0.470 43 S N -0.793 114.921 115.700 0.023 0.000 2.371 43 S HA -0.077 4.398 4.470 0.008 0.000 0.224 43 S C 0.891 175.499 174.600 0.013 0.000 1.029 43 S CA 0.365 58.574 58.200 0.015 0.000 0.978 43 S CB 0.422 63.631 63.200 0.016 0.000 0.833 43 S HN -0.041 8.287 8.310 0.031 0.000 0.466 44 G N 1.078 109.893 108.800 0.024 0.000 3.064 44 G HA2 0.158 4.124 3.960 0.011 0.000 0.286 44 G HA3 0.158 4.114 3.960 -0.006 0.000 0.286 44 G C -0.352 174.553 174.900 0.008 0.000 0.834 44 G CA -0.757 44.349 45.100 0.009 0.000 1.856 44 G HN -0.283 8.032 8.290 0.043 0.000 0.559 45 G N 2.067 110.865 108.800 -0.002 0.000 2.637 45 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.215 45 G HA3 -0.299 3.664 3.960 0.005 0.000 0.215 45 G C -1.733 173.155 174.900 -0.020 0.000 1.289 45 G CA 0.849 45.946 45.100 -0.006 0.000 0.816 45 G HN -0.570 7.684 8.290 -0.005 0.032 0.580 46 D N -0.528 119.849 120.400 -0.038 0.000 2.362 46 D HA 0.489 5.253 4.640 -0.059 -0.159 0.247 46 D C -1.178 175.071 176.300 -0.085 0.000 1.050 46 D CA -0.485 53.478 54.000 -0.062 0.000 0.839 46 D CB 2.340 43.101 40.800 -0.065 0.000 1.283 46 D HN -0.492 7.856 8.370 -0.036 0.000 0.477 47 M N 3.571 123.105 119.600 -0.110 0.000 2.598 47 M HA 0.398 4.800 4.480 -0.131 0.000 0.317 47 M C -2.325 173.852 176.300 -0.205 0.000 1.179 47 M CA -0.685 54.531 55.300 -0.141 0.000 0.936 47 M CB 3.314 35.837 32.600 -0.128 0.000 1.713 47 M HN -0.119 8.107 8.290 -0.107 0.000 0.460 48 K N 2.072 122.308 120.400 -0.273 0.000 2.375 48 K HA 0.675 5.047 4.320 -0.370 -0.274 0.249 48 K C -1.299 174.964 176.600 -0.562 0.000 0.942 48 K CA -1.631 54.405 56.287 -0.419 0.000 0.806 48 K CB 2.602 34.815 32.500 -0.477 0.000 1.227 48 K HN 0.093 8.193 8.250 -0.250 0.000 0.430 49 E N 0.793 120.630 120.200 -0.605 0.000 2.336 49 E HA 0.346 4.279 4.350 -0.695 0.000 0.267 49 E C -1.447 174.657 176.600 -0.827 0.000 0.906 49 E CA -1.307 54.677 56.400 -0.693 0.000 0.781 49 E CB 4.132 33.533 29.700 -0.498 0.000 1.261 49 E HN 0.137 8.215 8.360 -0.470 0.000 0.436 50 W N -0.193 120.887 121.300 -0.366 0.000 2.496 50 W HA 0.386 5.177 4.660 -0.080 -0.179 0.327 50 W C -0.527 175.686 176.519 -0.510 0.000 1.086 50 W CA -1.446 55.736 57.345 -0.272 0.000 1.222 50 W CB 2.208 31.557 29.460 -0.185 0.000 1.304 50 W HN 0.281 8.200 8.180 -0.436 0.000 0.547 51 Y N -2.337 118.082 120.300 0.198 0.000 2.659 51 Y HA 0.329 4.898 4.550 0.032 0.000 0.333 51 Y C -0.210 175.690 175.900 -0.000 0.000 1.064 51 Y CA -1.412 56.733 58.100 0.075 0.000 1.141 51 Y CB 3.789 42.321 38.460 0.121 0.000 1.316 51 Y HN -0.217 8.455 8.280 0.517 -0.082 0.509 52 H N -0.638 118.604 119.070 0.286 0.000 2.523 52 H HA 0.230 4.863 4.556 0.127 0.000 0.317 52 H C 1.569 176.996 175.328 0.165 0.000 1.511 52 H CA -0.495 55.657 56.048 0.173 0.000 1.499 52 H CB 2.036 31.887 29.762 0.148 0.000 1.742 52 H HN 0.074 8.601 8.280 0.412 0.000 0.750 53 I N -0.377 120.350 120.570 0.262 0.000 2.584 53 I HA -0.192 4.063 4.170 0.142 0.000 0.255 53 I C 0.826 177.082 176.117 0.231 0.000 1.145 53 I CA 2.199 63.538 61.300 0.064 0.000 1.462 53 I CB -0.178 37.669 38.000 -0.255 0.000 1.102 53 I HN 0.327 8.710 8.210 0.289 0.000 0.433 54 K N -0.073 120.516 120.400 0.315 0.000 2.242 54 K HA -0.150 4.501 4.320 0.552 0.000 0.200 54 K C 2.201 178.983 176.600 0.303 0.000 1.050 54 K CA 2.653 59.170 56.287 0.384 0.000 0.981 54 K CB -0.278 32.368 32.500 0.243 0.000 0.795 54 K HN -0.214 8.185 8.250 0.248 0.000 0.477 55 C N -1.972 117.502 119.300 0.289 0.000 2.436 55 C HA -0.127 4.455 4.460 0.204 0.000 0.277 55 C C 2.414 177.527 174.990 0.204 0.000 1.241 55 C CA 3.420 62.592 59.018 0.258 0.000 1.721 55 C CB -1.795 26.153 27.740 0.347 0.000 2.043 55 C HN 0.220 8.643 8.230 0.321 0.000 0.472 56 M N -0.667 119.050 119.600 0.195 0.000 2.175 56 M HA -0.262 4.109 4.480 -0.181 0.000 0.264 56 M C 1.859 178.085 176.300 -0.123 0.000 1.063 56 M CA 2.561 57.822 55.300 -0.065 0.000 1.119 56 M CB -0.602 31.930 32.600 -0.113 0.000 1.377 56 M HN -0.682 7.782 8.290 0.289 0.000 0.415 57 F N -1.843 118.138 119.950 0.052 0.000 2.293 57 F HA -0.286 4.244 4.527 0.006 0.000 0.297 57 F C 1.810 177.637 175.800 0.045 0.000 1.089 57 F CA 3.646 61.685 58.000 0.064 0.000 1.377 57 F CB -0.046 39.090 39.000 0.227 0.000 1.051 57 F HN -0.774 7.772 8.300 0.411 0.000 0.511 58 E N 0.961 121.296 120.200 0.225 0.000 2.106 58 E HA -0.422 4.001 4.350 0.123 0.000 0.192 58 E C 1.817 178.457 176.600 0.066 0.000 0.984 58 E CA 2.941 59.419 56.400 0.129 0.000 0.806 58 E CB -0.219 29.554 29.700 0.122 0.000 0.750 58 E HN 0.451 8.770 8.360 0.259 0.197 0.458 59 K N -0.524 119.897 120.400 0.035 0.000 2.063 59 K HA -0.300 4.029 4.320 0.015 0.000 0.208 59 K C 2.373 178.956 176.600 -0.028 0.000 1.048 59 K CA 3.145 59.429 56.287 -0.005 0.000 0.928 59 K CB -0.236 32.237 32.500 -0.045 0.000 0.713 59 K HN -0.501 7.776 8.250 0.044 0.000 0.442 60 L N -2.805 118.384 121.223 -0.057 0.000 2.042 60 L HA -0.345 3.947 4.340 -0.080 0.000 0.210 60 L C 1.553 178.415 176.870 -0.013 0.000 1.076 60 L CA 3.630 58.432 54.840 -0.063 0.000 0.749 60 L CB -0.114 41.885 42.059 -0.099 0.000 0.893 60 L HN -0.675 7.512 8.230 -0.073 0.000 0.432 61 E N -3.851 116.360 120.200 0.019 0.000 2.118 61 E HA -0.346 4.015 4.350 0.019 0.000 0.195 61 E C 1.237 177.844 176.600 0.012 0.000 0.992 61 E CA 2.243 58.656 56.400 0.022 0.000 0.804 61 E CB 0.092 29.814 29.700 0.036 0.000 0.741 61 E HN -0.764 7.620 8.360 0.039 0.000 0.458 62 R N -2.914 117.593 120.500 0.011 0.000 2.173 62 R HA -0.042 4.304 4.340 0.009 0.000 0.208 62 R C 0.094 176.395 176.300 0.002 0.000 1.035 62 R CA 0.842 56.947 56.100 0.009 0.000 1.004 62 R CB 0.918 31.227 30.300 0.015 0.000 0.917 62 R HN -0.746 7.425 8.270 0.014 0.107 0.462 63 A N 0.341 123.157 122.820 -0.007 0.000 2.455 63 A HA -0.100 4.216 4.320 -0.006 0.000 0.244 63 A C 0.016 177.594 177.584 -0.010 0.000 1.099 63 A CA 0.361 52.391 52.037 -0.011 0.000 0.786 63 A CB 0.325 19.309 19.000 -0.026 0.000 1.051 63 A HN 0.095 8.046 8.150 -0.010 0.193 0.508 64 R N -1.654 118.841 120.500 -0.008 0.000 2.784 64 R HA -0.175 4.163 4.340 -0.004 0.000 0.266 64 R C 0.376 176.670 176.300 -0.010 0.000 1.044 64 R CA 0.234 56.330 56.100 -0.007 0.000 1.151 64 R CB 0.150 30.447 30.300 -0.005 0.000 1.037 64 R HN 0.254 8.519 8.270 -0.008 0.000 0.478 65 A N 2.892 125.707 122.820 -0.008 0.000 1.984 65 A HA 0.090 4.403 4.320 -0.013 0.000 0.214 65 A C 0.551 178.129 177.584 -0.010 0.000 1.173 65 A CA 1.837 53.868 52.037 -0.010 0.000 0.673 65 A CB -0.135 18.861 19.000 -0.007 0.000 0.830 65 A HN 0.361 8.508 8.150 -0.006 0.000 0.453 66 T N -0.502 114.047 114.554 -0.008 0.000 2.721 66 T HA -0.181 4.165 4.350 -0.006 0.000 0.268 66 T C -0.168 174.527 174.700 -0.009 0.000 1.038 66 T CA 1.899 63.995 62.100 -0.007 0.000 1.145 66 T CB -0.166 68.699 68.868 -0.004 0.000 0.858 66 T HN -0.070 8.166 8.240 -0.006 0.000 0.459 67 T N -1.045 113.502 114.554 -0.011 0.000 2.771 67 T HA 0.101 4.445 4.350 -0.011 0.000 0.281 67 T C -1.328 173.357 174.700 -0.026 0.000 0.982 67 T CA -1.161 60.931 62.100 -0.014 0.000 0.978 67 T CB 1.012 69.874 68.868 -0.010 0.000 0.930 67 T HN -0.569 7.648 8.240 -0.011 0.017 0.447 68 K N 5.145 125.527 120.400 -0.031 0.000 2.207 68 K HA 0.116 4.402 4.320 -0.056 0.000 0.255 68 K C -0.834 175.722 176.600 -0.075 0.000 0.941 68 K CA -0.589 55.668 56.287 -0.051 0.000 0.825 68 K CB 1.531 34.007 32.500 -0.040 0.000 1.119 68 K HN 0.262 8.497 8.250 -0.024 0.000 0.430 69 K N 2.308 122.631 120.400 -0.130 0.000 2.375 69 K HA 0.181 4.413 4.320 -0.147 0.000 0.249 69 K C -0.901 175.528 176.600 -0.285 0.000 0.942 69 K CA -0.669 55.493 56.287 -0.209 0.000 0.806 69 K CB 2.040 34.374 32.500 -0.276 0.000 1.227 69 K HN 0.188 8.357 8.250 -0.136 0.000 0.430 70 I N -1.312 119.070 120.570 -0.313 0.000 8.141 70 I HA -0.361 3.677 4.170 -0.220 0.000 0.126 70 I C -1.547 174.482 176.117 -0.146 0.000 1.794 70 I CA 0.497 61.631 61.300 -0.277 0.000 2.140 70 I CB -0.679 37.043 38.000 -0.463 0.000 3.671 70 I HN 0.246 8.286 8.210 -0.284 0.000 0.200 71 E N 6.267 126.416 120.200 -0.085 0.000 2.195 71 E HA 0.215 4.540 4.350 -0.043 0.000 0.271 71 E C -0.319 176.254 176.600 -0.045 0.000 0.923 71 E CA -1.027 55.342 56.400 -0.051 0.000 0.790 71 E CB 2.018 31.693 29.700 -0.041 0.000 1.155 71 E HN -0.173 8.142 8.360 -0.076 0.000 0.402 72 D N 0.964 121.345 120.400 -0.032 0.000 4.111 72 D HA -0.360 4.256 4.640 -0.039 0.000 0.290 72 D C -0.712 175.544 176.300 -0.072 0.000 2.255 72 D CA 1.857 55.825 54.000 -0.053 0.000 1.109 72 D CB 0.407 41.162 40.800 -0.076 0.000 1.034 72 D HN 0.233 8.592 8.370 -0.017 0.000 1.222 73 L N 1.182 122.320 121.223 -0.142 0.000 3.094 73 L HA 0.306 4.579 4.340 -0.112 0.000 0.254 73 L C -1.155 175.415 176.870 -0.501 0.000 1.298 73 L CA -0.229 54.488 54.840 -0.205 0.000 1.050 73 L CB 0.362 42.322 42.059 -0.165 0.000 1.420 73 L HN 0.114 8.251 8.230 -0.156 0.000 0.548 74 T N -3.956 110.321 114.554 -0.463 0.000 3.948 74 T HA 0.214 3.577 4.350 -1.644 0.000 0.303 74 T C -0.710 173.890 174.700 -0.167 0.000 0.942 74 T CA -0.534 61.131 62.100 -0.726 0.000 1.028 74 T CB 0.715 69.227 68.868 -0.592 0.000 1.154 74 T HN -0.679 7.341 8.240 -0.260 0.063 0.471 75 E N 0.612 120.794 120.200 -0.030 0.000 3.157 75 E HA 0.201 4.624 4.350 0.120 0.000 0.203 75 E C -1.669 175.040 176.600 0.182 0.000 0.982 75 E CA -0.208 56.246 56.400 0.091 0.000 1.217 75 E CB 0.236 29.946 29.700 0.016 0.000 1.123 75 E HN 0.237 8.551 8.360 -0.076 0.000 0.457 76 L N -1.410 120.030 121.223 0.361 0.000 2.465 76 L HA 0.187 4.676 4.340 0.249 0.000 0.257 76 L C -1.948 175.113 176.870 0.318 0.000 0.988 76 L CA -0.745 54.296 54.840 0.335 0.000 0.827 76 L CB 4.072 46.321 42.059 0.317 0.000 1.397 76 L HN -0.548 8.017 8.230 0.558 0.000 0.410 77 E N 1.025 121.326 120.200 0.169 0.000 1.941 77 E HA 0.116 4.433 4.350 -0.055 0.000 0.275 77 E C -0.100 176.490 176.600 -0.016 0.000 1.113 77 E CA -0.626 55.790 56.400 0.026 0.000 0.878 77 E CB 0.482 30.208 29.700 0.043 0.000 1.070 77 E HN -0.091 8.378 8.360 0.182 0.000 0.399 78 G N 6.165 114.855 108.800 -0.184 0.000 3.611 78 G HA2 -0.118 4.138 3.960 0.018 0.000 0.217 78 G HA3 -0.118 3.765 3.960 -0.128 0.000 0.217 78 G C -0.014 174.806 174.900 -0.133 0.000 1.023 78 G CA 0.429 45.463 45.100 -0.110 0.000 0.887 78 G HN 0.010 8.027 8.290 -0.454 0.000 0.420 79 W N 0.036 121.373 121.300 0.062 0.000 2.331 79 W HA -0.296 4.395 4.660 0.051 0.000 0.291 79 W C -0.113 176.439 176.519 0.056 0.000 1.214 79 W CA 2.388 59.766 57.345 0.054 0.000 1.228 79 W CB -1.060 28.430 29.460 0.050 0.000 1.135 79 W HN -0.454 7.773 8.180 0.078 0.000 0.537 80 E N 0.228 119.862 120.200 -0.944 0.000 2.077 80 E HA -0.260 3.834 4.350 -0.428 0.000 0.193 80 E C 0.926 177.413 176.600 -0.188 0.000 0.989 80 E CA 2.512 58.458 56.400 -0.755 0.000 0.800 80 E CB -0.606 28.434 29.700 -1.100 0.000 0.746 80 E HN -0.074 7.218 8.360 -1.739 0.024 0.452 81 E N -2.152 117.948 120.200 -0.166 0.000 2.110 81 E HA -0.249 4.073 4.350 -0.048 0.000 0.193 81 E C 1.143 177.780 176.600 0.061 0.000 0.988 81 E CA 1.139 57.515 56.400 -0.039 0.000 0.804 81 E CB 0.318 30.000 29.700 -0.030 0.000 0.745 81 E HN -0.589 7.615 8.360 -0.259 0.000 0.458 82 L N -0.821 120.480 121.223 0.130 0.000 2.453 82 L HA -0.250 4.270 4.340 0.300 0.000 0.283 82 L C -0.194 176.780 176.870 0.173 0.000 1.284 82 L CA 1.486 56.461 54.840 0.225 0.000 0.822 82 L CB 0.491 42.704 42.059 0.257 0.000 1.081 82 L HN -0.869 7.346 8.230 0.106 0.079 0.562 83 E N -2.957 117.344 120.200 0.168 0.000 2.232 83 E HA 0.119 4.527 4.350 0.096 0.000 0.264 83 E C 0.559 177.229 176.600 0.117 0.000 0.973 83 E CA -0.999 55.467 56.400 0.109 0.000 0.849 83 E CB 1.822 31.559 29.700 0.061 0.000 1.198 83 E HN -0.077 8.414 8.360 0.219 0.000 0.407 84 D N 1.983 122.437 120.400 0.091 0.000 2.123 84 D HA -0.394 4.301 4.640 0.092 0.000 0.196 84 D C 2.011 178.352 176.300 0.068 0.000 0.992 84 D CA 4.777 58.824 54.000 0.079 0.000 0.833 84 D CB -0.030 40.805 40.800 0.058 0.000 0.954 84 D HN 0.528 8.944 8.370 0.077 0.000 0.455 85 N N -1.439 117.296 118.700 0.059 0.000 2.058 85 N HA -0.288 4.477 4.740 0.042 0.000 0.191 85 N C 1.952 177.506 175.510 0.073 0.000 1.037 85 N CA 3.220 56.301 53.050 0.052 0.000 0.848 85 N CB 0.042 38.551 38.487 0.038 0.000 1.021 85 N HN -0.011 8.401 8.380 0.053 0.000 0.422 86 E N -0.692 119.572 120.200 0.106 0.000 2.110 86 E HA -0.321 4.119 4.350 0.150 0.000 0.193 86 E C 2.142 178.819 176.600 0.128 0.000 0.988 86 E CA 2.865 59.362 56.400 0.161 0.000 0.804 86 E CB -0.405 29.473 29.700 0.297 0.000 0.745 86 E HN 0.230 8.650 8.360 0.100 0.000 0.458 87 K N -0.019 120.456 120.400 0.124 0.000 2.103 87 K HA -0.434 3.953 4.320 0.112 0.000 0.207 87 K C 2.049 178.681 176.600 0.053 0.000 1.048 87 K CA 3.698 60.045 56.287 0.101 0.000 0.930 87 K CB -0.160 32.407 32.500 0.113 0.000 0.716 87 K HN 0.463 8.604 8.250 0.132 0.188 0.444 88 E N -1.665 118.562 120.200 0.046 0.000 2.118 88 E HA -0.381 3.976 4.350 0.011 0.000 0.195 88 E C 2.492 179.104 176.600 0.019 0.000 0.992 88 E CA 3.279 59.693 56.400 0.023 0.000 0.804 88 E CB -0.192 29.523 29.700 0.024 0.000 0.741 88 E HN -0.338 7.963 8.360 0.057 0.093 0.458 89 Q N -1.151 118.668 119.800 0.032 0.000 2.124 89 Q HA -0.263 4.097 4.340 0.033 0.000 0.202 89 Q C 2.442 178.438 176.000 -0.007 0.000 0.977 89 Q CA 3.271 59.090 55.803 0.027 0.000 0.850 89 Q CB -0.471 28.291 28.738 0.040 0.000 0.901 89 Q HN -0.596 7.617 8.270 0.047 0.085 0.429 90 I N -1.506 119.052 120.570 -0.022 0.000 2.252 90 I HA -0.347 3.712 4.170 -0.186 0.000 0.245 90 I C 1.905 177.987 176.117 -0.058 0.000 1.102 90 I CA 2.389 63.650 61.300 -0.065 0.000 1.385 90 I CB -0.956 37.057 38.000 0.022 0.000 1.064 90 I HN -0.386 7.751 8.210 0.013 0.082 0.414 91 T N 1.503 116.044 114.554 -0.021 0.000 2.788 91 T HA -0.456 3.883 4.350 -0.017 0.000 0.268 91 T C 1.952 176.624 174.700 -0.047 0.000 1.044 91 T CA 4.509 66.593 62.100 -0.028 0.000 1.139 91 T CB -0.726 68.127 68.868 -0.025 0.000 0.867 91 T HN 0.081 8.317 8.240 -0.005 0.000 0.454 92 Q N 0.788 120.564 119.800 -0.040 0.000 2.096 92 Q HA -0.428 3.878 4.340 -0.056 0.000 0.204 92 Q C 2.093 178.020 176.000 -0.121 0.000 0.982 92 Q CA 3.860 59.630 55.803 -0.056 0.000 0.850 92 Q CB -0.058 28.666 28.738 -0.023 0.000 0.901 92 Q HN -0.296 7.952 8.270 -0.021 0.008 0.422 93 H N -0.907 117.953 119.070 -0.350 0.000 2.319 93 H HA -0.228 4.069 4.556 -0.432 0.000 0.299 93 H C 2.543 177.573 175.328 -0.498 0.000 1.092 93 H CA 3.866 59.547 56.048 -0.613 0.000 1.302 93 H CB 0.184 29.162 29.762 -1.308 0.000 1.373 93 H HN -0.705 7.558 8.280 -0.027 0.000 0.497 94 I N -0.984 119.448 120.570 -0.230 0.000 2.286 94 I HA -0.547 3.749 4.170 0.209 0.000 0.248 94 I C 1.590 177.703 176.117 -0.007 0.000 1.115 94 I CA 4.397 65.724 61.300 0.045 0.000 1.392 94 I CB -0.403 37.669 38.000 0.121 0.000 1.065 94 I HN -0.595 7.475 8.210 -0.232 0.000 0.418 95 A N -0.608 122.183 122.820 -0.048 0.000 1.902 95 A HA -0.399 3.905 4.320 -0.027 0.000 0.217 95 A C 1.916 179.465 177.584 -0.059 0.000 1.181 95 A CA 3.368 55.378 52.037 -0.044 0.000 0.623 95 A CB -1.012 17.959 19.000 -0.048 0.000 0.818 95 A HN 0.101 8.211 8.150 -0.065 0.000 0.443 96 D N -1.067 119.271 120.400 -0.102 0.000 2.123 96 D HA -0.207 4.382 4.640 -0.085 0.000 0.200 96 D C 2.114 178.367 176.300 -0.077 0.000 0.976 96 D CA 2.624 56.557 54.000 -0.112 0.000 0.831 96 D CB 0.586 41.269 40.800 -0.195 0.000 0.974 96 D HN -0.070 8.218 8.370 -0.135 0.000 0.469 97 L N -2.050 119.138 121.223 -0.059 0.000 2.141 97 L HA -0.115 4.231 4.340 0.009 0.000 0.209 97 L C 0.954 177.838 176.870 0.023 0.000 1.094 97 L CA 2.177 57.029 54.840 0.021 0.000 0.763 97 L CB 0.179 42.328 42.059 0.149 0.000 0.908 97 L HN 0.143 8.203 8.230 -0.094 0.113 0.437 98 S N -2.824 112.885 115.700 0.015 0.000 2.384 98 S HA 0.021 4.499 4.470 0.013 0.000 0.217 98 S C 0.512 175.109 174.600 -0.007 0.000 1.041 98 S CA 1.486 59.691 58.200 0.009 0.000 0.948 98 S CB 1.176 64.384 63.200 0.012 0.000 0.872 98 S HN 0.101 8.296 8.310 0.008 0.120 0.512 99 S N 0.539 116.230 115.700 -0.015 0.000 3.160 99 S HA -0.295 4.178 4.470 -0.024 -0.017 0.634 99 S C -1.084 173.508 174.600 -0.015 0.000 2.861 99 S CA 1.699 59.888 58.200 -0.020 0.000 3.097 99 S CB -0.325 62.861 63.200 -0.023 0.000 0.331 99 S HN -0.063 8.139 8.310 -0.018 0.098 1.767 100 K N -1.972 118.419 120.400 -0.015 0.000 5.349 100 K HA -0.289 4.024 4.320 -0.012 0.000 0.360 100 K C -1.176 175.417 176.600 -0.012 0.000 0.960 100 K CA 0.603 56.883 56.287 -0.012 0.000 1.134 100 K CB -0.707 31.787 32.500 -0.010 0.000 1.782 100 K HN 0.223 8.463 8.250 -0.017 0.000 0.408 101 A N 1.402 124.214 122.820 -0.012 0.000 2.016 101 A HA 0.011 4.324 4.320 -0.011 0.000 0.202 101 A C -0.133 177.445 177.584 -0.011 0.000 1.632 101 A CA 0.814 52.843 52.037 -0.012 0.000 0.891 101 A CB 0.582 19.574 19.000 -0.014 0.000 1.103 101 A HN 0.093 8.236 8.150 -0.013 0.000 0.547 102 A N -1.734 121.080 122.820 -0.011 0.000 2.018 102 A HA 0.527 4.842 4.320 -0.009 0.000 0.201 102 A C 0.854 178.433 177.584 -0.009 0.000 1.892 102 A CA 1.161 53.193 52.037 -0.009 0.000 0.962 102 A CB 0.417 19.411 19.000 -0.009 0.000 1.195 102 A HN 0.277 8.420 8.150 -0.012 0.000 0.615 103 G N -1.419 107.376 108.800 -0.009 0.000 4.370 103 G HA2 0.444 4.399 3.960 -0.008 0.000 0.295 103 G HA3 0.444 4.399 3.960 -0.008 0.000 0.295 103 G C -1.295 173.599 174.900 -0.010 0.000 1.312 103 G CA 0.150 45.245 45.100 -0.009 0.000 0.845 103 G HN -0.031 8.253 8.290 -0.010 0.000 0.531 104 T N 0.888 115.435 114.554 -0.011 0.000 4.205 104 T HA 0.126 4.469 4.350 -0.012 0.000 0.219 104 T C -2.480 172.212 174.700 -0.013 0.000 0.975 104 T CA -1.197 60.895 62.100 -0.013 0.000 1.484 104 T CB 0.808 69.667 68.868 -0.015 0.000 0.805 104 T HN -0.346 7.887 8.240 -0.011 0.000 0.616 105 P HA 0.103 4.516 4.420 -0.011 0.000 0.274 105 P C -1.111 176.182 177.300 -0.011 0.000 1.291 105 P CA -0.245 62.849 63.100 -0.011 0.000 0.815 105 P CB 0.156 31.851 31.700 -0.009 0.000 0.897 106 K N 4.423 124.815 120.400 -0.013 0.000 2.375 106 K HA 0.207 4.519 4.320 -0.013 0.000 0.249 106 K C -0.953 175.639 176.600 -0.014 0.000 0.942 106 K CA -0.694 55.584 56.287 -0.014 0.000 0.806 106 K CB 2.124 34.613 32.500 -0.018 0.000 1.227 106 K HN 0.087 8.328 8.250 -0.014 0.000 0.430 107 K N 1.752 122.145 120.400 -0.012 0.000 2.498 107 K HA 0.130 4.443 4.320 -0.011 0.000 0.254 107 K C -0.750 175.843 176.600 -0.011 0.000 0.933 107 K CA -0.347 55.934 56.287 -0.011 0.000 0.806 107 K CB 1.498 33.993 32.500 -0.008 0.000 1.301 107 K HN 0.168 8.411 8.250 -0.012 0.000 0.432 108 K N -0.367 120.026 120.400 -0.011 0.000 5.349 108 K HA -0.259 4.055 4.320 -0.010 0.000 0.360 108 K C -1.624 174.968 176.600 -0.013 0.000 0.960 108 K CA 0.445 56.726 56.287 -0.010 0.000 1.134 108 K CB -0.684 31.811 32.500 -0.007 0.000 1.782 108 K HN 0.414 8.658 8.250 -0.010 0.000 0.408 109 A N 2.729 125.538 122.820 -0.018 0.000 2.357 109 A HA 0.264 4.574 4.320 -0.017 0.000 0.295 109 A C -1.281 176.289 177.584 -0.024 0.000 1.121 109 A CA -0.348 51.677 52.037 -0.020 0.000 0.742 109 A CB 1.220 20.206 19.000 -0.024 0.000 1.181 109 A HN -0.143 7.995 8.150 -0.020 0.000 0.454 110 V N 2.794 122.696 119.914 -0.019 0.000 2.876 110 V HA 0.309 4.413 4.120 -0.026 0.000 0.312 110 V C -1.191 174.892 176.094 -0.018 0.000 1.085 110 V CA -0.553 61.735 62.300 -0.020 0.000 0.945 110 V CB 2.400 34.215 31.823 -0.014 0.000 1.017 110 V HN 0.092 8.272 8.190 -0.016 0.000 0.428 111 V N 2.879 122.782 119.914 -0.019 0.000 2.841 111 V HA 0.338 4.450 4.120 -0.013 0.000 0.310 111 V C -0.809 175.277 176.094 -0.013 0.000 1.090 111 V CA -0.917 61.373 62.300 -0.016 0.000 0.930 111 V CB 1.714 33.526 31.823 -0.019 0.000 1.014 111 V HN -0.005 8.172 8.190 -0.022 0.000 0.425 112 Q N 4.252 124.046 119.800 -0.010 0.000 2.381 112 Q HA 0.269 4.605 4.340 -0.008 0.000 0.263 112 Q C -1.019 174.977 176.000 -0.007 0.000 1.030 112 Q CA -0.298 55.500 55.803 -0.008 0.000 0.772 112 Q CB 0.280 29.014 28.738 -0.006 0.000 1.232 112 Q HN 0.280 8.544 8.270 -0.009 0.000 0.476 113 A N 2.697 125.513 122.820 -0.006 0.000 2.342 113 A HA 0.282 4.599 4.320 -0.005 0.000 0.323 113 A C -0.767 176.815 177.584 -0.003 0.000 1.125 113 A CA -0.195 51.839 52.037 -0.005 0.000 0.785 113 A CB 1.219 20.215 19.000 -0.006 0.000 1.221 113 A HN 0.135 8.281 8.150 -0.007 0.000 0.463 114 K N 2.355 122.753 120.400 -0.002 0.000 2.483 114 K HA 0.225 4.544 4.320 -0.001 0.000 0.256 114 K C -1.424 175.175 176.600 -0.001 0.000 0.961 114 K CA -0.222 56.065 56.287 -0.001 0.000 0.873 114 K CB 0.492 32.992 32.500 -0.001 0.000 1.107 114 K HN 0.179 8.427 8.250 -0.003 0.000 0.432 115 L N 3.664 124.887 121.223 -0.000 0.000 2.346 115 L HA 0.281 4.621 4.340 -0.000 0.000 0.276 115 L C -0.224 176.647 176.870 0.001 0.000 1.006 115 L CA -0.124 54.716 54.840 0.000 0.000 0.817 115 L CB 1.624 43.683 42.059 0.000 0.000 1.272 115 L HN 0.153 8.384 8.230 0.000 0.000 0.421 116 T N 1.229 115.784 114.554 0.001 0.000 2.856 116 T HA 0.348 4.699 4.350 0.002 0.000 0.283 116 T C -0.425 174.275 174.700 0.001 0.000 1.008 116 T CA -0.439 61.662 62.100 0.001 0.000 0.997 116 T CB 1.364 70.233 68.868 0.001 0.000 0.992 116 T HN 0.144 8.384 8.240 0.000 0.000 0.454 117 T N 0.000 114.555 114.554 0.001 0.000 3.816 117 T HA 0.000 4.350 4.350 0.001 0.000 0.228 117 T CA 0.000 62.100 62.100 0.001 0.000 1.349 117 T CB 0.000 68.869 68.868 0.001 0.000 0.612 117 T HN 0.000 8.241 8.240 0.002 0.000 0.658