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 2rqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDIRDYNDAD MARLLEQWEK DDDIEEGDLP EHKRPSAPID FSKLDPGKPE DATA SEQUENCE SILKMTKKGK TLMMFVTVSG NPTEKETEEI TSLWQGSLFN ANYDVQRFIV DATA SEQUENCE GSDRAIFMLR DGSYAWEIKD FLVSQDRCAE VTLEGQMYPG K 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 D N -0.381 120.026 120.400 0.013 0.000 2.355 2 D HA 0.015 4.657 4.640 0.004 0.000 0.206 2 D C -0.142 176.165 176.300 0.012 0.000 1.010 2 D CA 0.747 54.750 54.000 0.005 0.000 0.875 2 D CB 0.922 41.718 40.800 -0.007 0.000 0.966 2 D HN 0.022 8.401 8.370 0.015 0.000 0.512 3 I N -0.204 120.383 120.570 0.027 0.000 2.512 3 I HA 0.193 4.382 4.170 0.032 0.000 0.287 3 I C -0.711 175.446 176.117 0.067 0.000 1.069 3 I CA -1.205 60.121 61.300 0.043 0.000 1.056 3 I CB 1.813 39.841 38.000 0.046 0.000 1.229 3 I HN -0.543 7.687 8.210 0.034 0.000 0.429 4 R N 7.395 127.925 120.500 0.051 0.000 2.062 4 R HA -0.259 4.107 4.340 0.043 0.000 0.231 4 R C 1.422 177.756 176.300 0.057 0.000 1.136 4 R CA 2.851 58.979 56.100 0.045 0.000 0.948 4 R CB -0.868 29.449 30.300 0.028 0.000 0.845 4 R HN 0.599 8.892 8.270 0.039 0.000 0.430 5 D N -0.999 119.438 120.400 0.062 0.000 2.126 5 D HA -0.236 4.538 4.640 0.032 -0.114 0.190 5 D C 2.545 178.888 176.300 0.071 0.000 1.001 5 D CA 4.136 58.171 54.000 0.058 0.000 0.841 5 D CB -0.540 40.298 40.800 0.064 0.000 0.949 5 D HN 0.390 8.794 8.370 0.058 0.000 0.446 6 Y N 0.457 120.759 120.300 0.003 0.000 2.163 6 Y HA -0.388 4.165 4.550 0.005 0.000 0.288 6 Y C 1.675 177.577 175.900 0.004 0.000 1.136 6 Y CA 3.301 61.403 58.100 0.004 0.000 1.147 6 Y CB 0.178 38.640 38.460 0.003 0.000 0.987 6 Y HN -0.239 8.174 8.280 0.222 0.000 0.509 7 N N -1.251 117.536 118.700 0.145 0.000 2.006 7 N HA -0.437 4.357 4.740 0.090 0.000 0.196 7 N C 1.957 177.446 175.510 -0.035 0.000 1.057 7 N CA 3.026 56.115 53.050 0.065 0.000 0.853 7 N CB -0.553 37.985 38.487 0.084 0.000 1.051 7 N HN -0.771 7.736 8.380 0.211 0.000 0.423 8 D N -0.772 119.619 120.400 -0.016 0.000 2.084 8 D HA -0.289 4.338 4.640 -0.022 0.000 0.194 8 D C 1.934 178.200 176.300 -0.057 0.000 0.990 8 D CA 3.285 57.269 54.000 -0.026 0.000 0.826 8 D CB -0.252 40.543 40.800 -0.009 0.000 0.971 8 D HN -0.063 8.313 8.370 0.011 0.000 0.453 9 A N 0.322 123.097 122.820 -0.074 0.000 1.828 9 A HA -0.357 3.927 4.320 -0.060 0.000 0.215 9 A C 1.996 179.491 177.584 -0.148 0.000 1.203 9 A CA 3.133 55.115 52.037 -0.092 0.000 0.614 9 A CB -0.668 18.284 19.000 -0.081 0.000 0.844 9 A HN -0.226 7.890 8.150 -0.058 0.000 0.445 10 D N -1.508 118.719 120.400 -0.289 0.000 2.117 10 D HA -0.228 4.266 4.640 -0.243 0.000 0.198 10 D C 2.166 178.325 176.300 -0.234 0.000 0.982 10 D CA 2.913 56.695 54.000 -0.363 0.000 0.828 10 D CB 0.187 40.482 40.800 -0.840 0.000 0.967 10 D HN -0.328 7.827 8.370 -0.357 0.000 0.464 11 M N -0.649 118.824 119.600 -0.210 0.000 2.229 11 M HA -0.372 4.061 4.480 -0.078 0.000 0.264 11 M C 1.179 177.454 176.300 -0.043 0.000 1.063 11 M CA 3.515 58.758 55.300 -0.095 0.000 1.114 11 M CB -0.183 32.383 32.600 -0.057 0.000 1.387 11 M HN -0.285 7.852 8.290 -0.255 0.000 0.420 12 A N -0.319 122.474 122.820 -0.045 0.000 1.898 12 A HA -0.253 4.071 4.320 0.007 0.000 0.216 12 A C 2.022 179.607 177.584 0.002 0.000 1.181 12 A CA 2.800 54.830 52.037 -0.012 0.000 0.620 12 A CB -0.688 18.302 19.000 -0.015 0.000 0.819 12 A HN -0.191 7.918 8.150 -0.069 0.000 0.442 13 R N -2.616 117.870 120.500 -0.025 0.000 2.120 13 R HA -0.280 4.057 4.340 -0.005 0.000 0.234 13 R C 2.373 178.680 176.300 0.012 0.000 1.123 13 R CA 1.956 58.047 56.100 -0.014 0.000 0.975 13 R CB -0.545 29.732 30.300 -0.039 0.000 0.866 13 R HN -0.285 7.952 8.270 -0.054 0.000 0.446 14 L N -1.416 119.817 121.223 0.017 0.000 2.072 14 L HA -0.135 4.242 4.340 0.061 0.000 0.205 14 L C 1.717 178.686 176.870 0.164 0.000 1.079 14 L CA 2.206 57.087 54.840 0.067 0.000 0.752 14 L CB 0.278 42.365 42.059 0.047 0.000 0.906 14 L HN -0.317 7.794 8.230 -0.015 0.110 0.436 15 L N -3.659 117.659 121.223 0.157 0.000 2.591 15 L HA -0.130 4.570 4.340 0.600 0.000 0.228 15 L C 1.330 178.351 176.870 0.253 0.000 1.133 15 L CA 1.310 56.324 54.840 0.289 0.000 0.880 15 L CB -0.975 41.151 42.059 0.113 0.000 1.033 15 L HN 0.268 8.360 8.230 0.081 0.186 0.450 16 E N 1.160 121.438 120.200 0.130 0.000 2.086 16 E HA -0.495 3.894 4.350 0.064 0.000 0.200 16 E C 1.751 178.384 176.600 0.055 0.000 1.012 16 E CA 3.966 60.408 56.400 0.071 0.000 0.812 16 E CB -0.475 29.243 29.700 0.030 0.000 0.743 16 E HN 0.090 8.324 8.360 0.103 0.188 0.453 17 Q N -2.326 117.483 119.800 0.015 0.000 2.084 17 Q HA -0.260 4.025 4.340 -0.093 0.000 0.202 17 Q C 2.454 178.380 176.000 -0.124 0.000 0.978 17 Q CA 2.728 58.461 55.803 -0.117 0.000 0.844 17 Q CB -0.836 27.745 28.738 -0.262 0.000 0.898 17 Q HN -0.051 8.239 8.270 0.041 0.005 0.426 18 W N 0.218 121.513 121.300 -0.008 0.000 2.381 18 W HA -0.299 4.358 4.660 -0.005 0.000 0.301 18 W C 2.435 178.950 176.519 -0.007 0.000 1.205 18 W CA 3.386 60.727 57.345 -0.006 0.000 1.285 18 W CB -0.174 29.283 29.460 -0.006 0.000 1.133 18 W HN -0.502 7.721 8.180 0.226 0.093 0.521 19 E N -0.272 120.059 120.200 0.218 0.000 2.110 19 E HA -0.405 4.016 4.350 0.119 0.000 0.193 19 E C 2.436 179.076 176.600 0.067 0.000 0.988 19 E CA 2.788 59.259 56.400 0.118 0.000 0.804 19 E CB -0.407 29.344 29.700 0.086 0.000 0.745 19 E HN 0.225 8.732 8.360 0.245 0.000 0.458 20 K N -0.200 120.226 120.400 0.042 0.000 2.026 20 K HA -0.402 3.924 4.320 0.010 0.000 0.208 20 K C 1.743 178.345 176.600 0.003 0.000 1.048 20 K CA 3.758 60.049 56.287 0.008 0.000 0.929 20 K CB -0.133 32.355 32.500 -0.020 0.000 0.713 20 K HN 0.032 8.218 8.250 0.047 0.092 0.439 21 D N -1.082 119.318 120.400 -0.001 0.000 2.092 21 D HA -0.324 4.303 4.640 -0.021 0.000 0.193 21 D C 2.216 178.533 176.300 0.030 0.000 0.994 21 D CA 3.845 57.845 54.000 -0.000 0.000 0.828 21 D CB -0.035 40.759 40.800 -0.010 0.000 0.963 21 D HN -0.285 8.081 8.370 -0.007 0.000 0.450 22 D N -1.592 118.845 120.400 0.061 0.000 2.182 22 D HA -0.337 4.337 4.640 0.055 0.000 0.201 22 D C 2.409 178.730 176.300 0.034 0.000 0.986 22 D CA 3.411 57.445 54.000 0.057 0.000 0.847 22 D CB -0.386 40.457 40.800 0.071 0.000 0.942 22 D HN -0.146 8.276 8.370 0.087 0.000 0.467 23 D N -0.264 120.153 120.400 0.028 0.000 2.123 23 D HA -0.122 4.529 4.640 0.018 0.000 0.200 23 D C 2.004 178.310 176.300 0.009 0.000 0.976 23 D CA 2.614 56.624 54.000 0.018 0.000 0.831 23 D CB 0.336 41.145 40.800 0.015 0.000 0.974 23 D HN -0.358 7.891 8.370 0.032 0.140 0.469 24 I N -4.916 115.657 120.570 0.005 0.000 2.761 24 I HA -0.068 4.101 4.170 -0.003 0.000 0.261 24 I C 1.925 178.042 176.117 -0.000 0.000 1.198 24 I CA 1.862 63.161 61.300 -0.002 0.000 1.482 24 I CB -0.185 37.809 38.000 -0.011 0.000 1.100 24 I HN -0.222 7.992 8.210 0.006 0.000 0.445 25 E N 2.053 122.257 120.200 0.007 0.000 2.051 25 E HA -0.232 4.121 4.350 0.005 0.000 0.189 25 E C 0.769 177.375 176.600 0.011 0.000 0.979 25 E CA 1.125 57.531 56.400 0.010 0.000 0.803 25 E CB 0.780 30.492 29.700 0.019 0.000 0.761 25 E HN -0.066 8.184 8.360 0.011 0.116 0.451 26 E N -3.040 117.168 120.200 0.014 0.000 3.370 26 E HA -0.319 4.039 4.350 0.014 0.000 0.291 26 E C -0.620 175.989 176.600 0.014 0.000 0.916 26 E CA 0.971 57.379 56.400 0.013 0.000 0.981 26 E CB -0.879 28.826 29.700 0.008 0.000 1.498 26 E HN 0.324 8.581 8.360 0.017 0.113 0.452 27 G N -4.249 104.561 108.800 0.017 0.000 2.160 27 G HA2 -0.421 3.551 3.960 0.021 0.000 0.251 27 G HA3 -0.421 3.549 3.960 0.017 0.000 0.251 27 G C -0.911 173.998 174.900 0.015 0.000 1.008 27 G CA 0.294 45.405 45.100 0.018 0.000 0.724 27 G HN 0.141 8.358 8.290 0.019 0.084 0.514 28 D N 0.632 121.040 120.400 0.013 0.000 2.316 28 D HA 0.070 4.716 4.640 0.011 0.000 0.245 28 D C -0.165 176.144 176.300 0.015 0.000 1.171 28 D CA -0.255 53.752 54.000 0.012 0.000 0.856 28 D CB 0.704 41.509 40.800 0.009 0.000 1.090 28 D HN -0.545 7.797 8.370 0.013 0.036 0.476 29 L N 6.258 127.491 121.223 0.016 0.000 2.313 29 L HA 0.190 4.543 4.340 0.023 0.000 0.282 29 L C -1.293 175.592 176.870 0.024 0.000 1.092 29 L CA -2.900 51.953 54.840 0.020 0.000 0.831 29 L CB -1.226 40.843 42.059 0.018 0.000 1.159 29 L HN 0.145 8.384 8.230 0.014 0.000 0.442 30 P HA 0.241 4.683 4.420 0.036 0.000 0.286 30 P C -0.361 176.973 177.300 0.056 0.000 1.261 30 P CA -1.191 61.936 63.100 0.045 0.000 0.821 30 P CB 0.950 32.682 31.700 0.054 0.000 1.013 31 E N -1.422 118.814 120.200 0.060 0.000 2.511 31 E HA -0.172 4.196 4.350 0.031 0.000 0.196 31 E C -0.154 176.482 176.600 0.060 0.000 1.066 31 E CA 0.471 56.900 56.400 0.047 0.000 0.871 31 E CB 0.181 29.902 29.700 0.035 0.000 0.863 31 E HN 0.327 8.721 8.360 0.057 0.000 0.520 32 H N 0.707 119.776 119.070 -0.003 0.000 2.846 32 H HA 0.059 4.612 4.556 -0.005 0.000 0.278 32 H C -0.743 174.583 175.328 -0.003 0.000 1.117 32 H CA -0.167 55.879 56.048 -0.005 0.000 1.406 32 H CB -0.222 29.535 29.762 -0.007 0.000 1.445 32 H HN -0.446 7.852 8.280 0.176 0.087 0.469 33 K N 5.724 125.998 120.400 -0.210 0.000 2.098 33 K HA 0.087 4.386 4.320 -0.035 0.000 0.244 33 K C 0.165 176.639 176.600 -0.210 0.000 1.014 33 K CA -0.915 55.291 56.287 -0.134 0.000 0.917 33 K CB 1.145 33.587 32.500 -0.098 0.000 1.072 33 K HN 0.159 8.250 8.250 -0.265 0.000 0.477 34 R N 2.475 122.929 120.500 -0.076 0.000 2.513 34 R HA -0.101 4.234 4.340 -0.009 0.000 0.333 34 R C -1.026 175.216 176.300 -0.096 0.000 0.925 34 R CA 0.146 56.217 56.100 -0.048 0.000 1.072 34 R CB -0.702 29.594 30.300 -0.006 0.000 0.914 34 R HN 0.290 8.539 8.270 -0.035 0.000 0.408 35 P HA -0.026 4.305 4.420 -0.148 0.000 0.225 35 P C -1.064 176.198 177.300 -0.064 0.000 1.156 35 P CA 0.426 63.458 63.100 -0.114 0.000 0.787 35 P CB 0.188 31.837 31.700 -0.085 0.000 0.802 36 S N 0.011 115.686 115.700 -0.042 0.000 2.405 36 S HA 0.042 4.489 4.470 -0.038 0.000 0.291 36 S C -0.367 174.260 174.600 0.045 0.000 1.137 36 S CA 0.196 58.391 58.200 -0.009 0.000 1.061 36 S CB -0.409 62.792 63.200 0.002 0.000 1.001 36 S HN -0.483 7.767 8.310 -0.035 0.040 0.507 37 A N 7.211 130.070 122.820 0.066 0.000 1.878 37 A HA 0.220 4.563 4.320 0.039 0.000 0.213 37 A C -1.849 175.793 177.584 0.098 0.000 1.192 37 A CA 1.222 53.298 52.037 0.065 0.000 0.619 37 A CB -1.036 17.994 19.000 0.049 0.000 0.837 37 A HN 0.242 8.430 8.150 0.064 0.000 0.446 38 P HA 0.098 4.555 4.420 0.062 0.000 0.277 38 P C -0.632 176.779 177.300 0.185 0.000 1.354 38 P CA -0.736 62.446 63.100 0.136 0.000 0.891 38 P CB -0.940 30.820 31.700 0.100 0.000 1.058 39 I N 4.923 125.553 120.570 0.099 0.000 2.657 39 I HA -0.498 3.751 4.170 0.131 0.000 0.261 39 I C 0.683 176.844 176.117 0.074 0.000 1.212 39 I CA 1.129 62.486 61.300 0.096 0.000 1.453 39 I CB -1.080 36.950 38.000 0.051 0.000 1.092 39 I HN 0.140 8.388 8.210 0.064 0.000 0.452 40 D N 0.287 120.680 120.400 -0.011 0.000 2.228 40 D HA -0.306 4.301 4.640 -0.055 0.000 0.203 40 D C 2.760 178.996 176.300 -0.107 0.000 0.988 40 D CA 3.611 57.551 54.000 -0.100 0.000 0.864 40 D CB -0.807 39.872 40.800 -0.201 0.000 0.928 40 D HN 0.322 8.617 8.370 -0.021 0.063 0.469 41 F N -0.617 119.333 119.950 0.000 0.000 2.069 41 F HA -0.335 4.193 4.527 0.000 0.000 0.298 41 F C 2.416 178.217 175.800 0.001 0.000 1.113 41 F CA 3.696 61.697 58.000 0.001 0.000 1.214 41 F CB -0.283 38.718 39.000 0.002 0.000 0.978 41 F HN -0.456 7.852 8.300 0.068 0.033 0.474 42 S N -2.629 113.191 115.700 0.199 0.000 2.470 42 S HA -0.128 4.404 4.470 0.103 0.000 0.225 42 S C 1.642 176.280 174.600 0.063 0.000 1.006 42 S CA 1.897 60.162 58.200 0.108 0.000 0.934 42 S CB -0.490 62.761 63.200 0.086 0.000 0.778 42 S HN -0.393 8.054 8.310 0.229 0.000 0.517 43 K N 1.001 121.431 120.400 0.049 0.000 1.985 43 K HA -0.207 4.126 4.320 0.022 0.000 0.210 43 K C 1.444 178.049 176.600 0.009 0.000 1.047 43 K CA 2.694 58.993 56.287 0.020 0.000 0.932 43 K CB 0.493 32.995 32.500 0.003 0.000 0.716 43 K HN -0.211 7.964 8.250 0.062 0.112 0.439 44 L N -3.516 117.706 121.223 -0.002 0.000 2.145 44 L HA 0.017 4.353 4.340 -0.007 0.000 0.201 44 L C 0.144 177.020 176.870 0.010 0.000 1.075 44 L CA 0.799 55.635 54.840 -0.008 0.000 0.773 44 L CB 0.064 42.101 42.059 -0.036 0.000 0.936 44 L HN -0.135 7.977 8.230 -0.010 0.112 0.451 45 D N -2.115 118.303 120.400 0.032 0.000 4.201 45 D HA -0.236 4.554 4.640 0.086 -0.098 0.238 45 D C -1.377 174.943 176.300 0.033 0.000 1.070 45 D CA -0.005 54.026 54.000 0.051 0.000 1.208 45 D CB -0.580 40.245 40.800 0.042 0.000 0.825 45 D HN -0.418 7.884 8.370 0.038 0.091 0.404 46 P HA -0.152 4.270 4.420 0.004 0.000 0.218 46 P C 0.361 177.672 177.300 0.018 0.000 1.152 46 P CA 0.505 63.618 63.100 0.022 0.000 0.857 46 P CB 0.267 31.991 31.700 0.040 0.000 0.787 47 G N -4.440 104.374 108.800 0.024 0.000 2.363 47 G HA2 -0.292 3.677 3.960 0.015 0.000 0.238 47 G HA3 -0.292 3.674 3.960 0.010 0.000 0.238 47 G C -0.783 174.126 174.900 0.014 0.000 1.062 47 G CA -0.065 45.044 45.100 0.015 0.000 0.629 47 G HN 0.099 8.388 8.290 0.034 0.022 0.514 48 K N 2.637 123.047 120.400 0.016 0.000 2.395 48 K HA 0.038 4.363 4.320 0.009 0.000 0.283 48 K C -1.634 174.976 176.600 0.016 0.000 1.068 48 K CA -1.431 54.865 56.287 0.014 0.000 1.039 48 K CB 0.135 32.645 32.500 0.016 0.000 0.924 48 K HN 0.025 8.172 8.250 0.018 0.114 0.468 49 P HA 0.160 4.586 4.420 0.010 0.000 0.230 49 P C -0.124 177.180 177.300 0.008 0.000 1.791 49 P CA -0.692 62.413 63.100 0.008 0.000 1.020 49 P CB -1.264 30.437 31.700 0.001 0.000 1.977 50 E N 3.372 123.580 120.200 0.014 0.000 2.219 50 E HA -0.454 3.903 4.350 0.013 0.000 0.198 50 E C 1.200 177.805 176.600 0.008 0.000 0.998 50 E CA 3.298 59.706 56.400 0.014 0.000 0.818 50 E CB -0.399 29.313 29.700 0.021 0.000 0.741 50 E HN 0.013 8.334 8.360 0.019 0.050 0.477 51 S N -0.545 115.158 115.700 0.005 0.000 2.392 51 S HA -0.344 4.126 4.470 0.000 0.000 0.232 51 S C 2.226 176.825 174.600 -0.001 0.000 1.041 51 S CA 2.881 61.081 58.200 0.000 0.000 1.026 51 S CB -0.467 62.731 63.200 -0.003 0.000 0.845 51 S HN 0.115 8.389 8.310 0.007 0.039 0.465 52 I N -2.597 117.973 120.570 -0.000 0.000 2.315 52 I HA -0.337 3.831 4.170 -0.003 0.000 0.248 52 I C 1.062 177.180 176.117 0.003 0.000 1.117 52 I CA 3.085 64.385 61.300 -0.001 0.000 1.404 52 I CB -0.251 37.749 38.000 -0.001 0.000 1.071 52 I HN -0.102 7.985 8.210 0.001 0.124 0.419 53 L N -0.863 120.363 121.223 0.005 0.000 2.093 53 L HA -0.246 4.098 4.340 0.007 0.000 0.208 53 L C 1.013 177.887 176.870 0.006 0.000 1.085 53 L CA 2.435 57.279 54.840 0.007 0.000 0.755 53 L CB -0.246 41.818 42.059 0.009 0.000 0.904 53 L HN -0.432 7.705 8.230 0.005 0.097 0.435 54 K N -4.765 115.638 120.400 0.005 0.000 2.217 54 K HA -0.143 4.180 4.320 0.005 0.000 0.202 54 K C 1.048 177.649 176.600 0.002 0.000 1.051 54 K CA 1.234 57.523 56.287 0.004 0.000 0.952 54 K CB -0.048 32.454 32.500 0.002 0.000 0.736 54 K HN -0.117 8.039 8.250 0.005 0.097 0.453 55 M N -3.033 116.568 119.600 0.001 0.000 2.476 55 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 55 M C 0.180 176.483 176.300 0.004 0.000 1.111 55 M CA 0.285 55.585 55.300 0.000 0.000 1.127 55 M CB 0.809 33.407 32.600 -0.003 0.000 1.376 55 M HN -0.422 7.722 8.290 0.001 0.147 0.465 56 T N 1.662 116.219 114.554 0.006 0.000 2.909 56 T HA 0.022 4.378 4.350 0.010 0.000 0.289 56 T C -1.402 173.303 174.700 0.009 0.000 1.005 56 T CA 0.441 62.546 62.100 0.009 0.000 1.084 56 T CB 0.719 69.593 68.868 0.010 0.000 0.975 56 T HN -0.362 7.780 8.240 0.005 0.101 0.509 57 K N 3.753 124.160 120.400 0.011 0.000 2.551 57 K HA 0.276 4.602 4.320 0.010 0.000 0.269 57 K C -1.284 175.324 176.600 0.013 0.000 0.949 57 K CA -1.318 54.976 56.287 0.011 0.000 0.849 57 K CB 2.732 35.238 32.500 0.010 0.000 1.411 57 K HN -0.105 8.152 8.250 0.013 0.000 0.432 58 K N 1.466 121.874 120.400 0.013 0.000 2.469 58 K HA -0.170 4.160 4.320 0.015 0.000 0.274 58 K C 0.200 176.810 176.600 0.016 0.000 0.983 58 K CA 1.485 57.781 56.287 0.015 0.000 0.974 58 K CB -0.062 32.447 32.500 0.015 0.000 0.913 58 K HN 0.384 8.642 8.250 0.012 0.000 0.493 59 G N 0.441 109.252 108.800 0.018 0.000 2.462 59 G HA2 -0.201 3.772 3.960 0.022 0.000 0.124 59 G HA3 -0.201 3.770 3.960 0.018 0.000 0.124 59 G C -0.972 173.941 174.900 0.021 0.000 1.062 59 G CA -0.480 44.631 45.100 0.020 0.000 0.764 59 G HN 0.128 8.429 8.290 0.019 0.000 0.485 60 K N 0.722 121.135 120.400 0.021 0.000 2.228 60 K HA 0.048 4.382 4.320 0.023 0.000 0.284 60 K C -0.159 176.454 176.600 0.022 0.000 1.088 60 K CA -0.454 55.845 56.287 0.020 0.000 0.941 60 K CB -0.671 31.836 32.500 0.011 0.000 1.158 60 K HN -0.118 8.144 8.250 0.021 0.000 0.438 61 T N 3.918 118.485 114.554 0.022 0.000 3.244 61 T HA 0.013 4.377 4.350 0.023 0.000 0.254 61 T C -0.990 173.715 174.700 0.008 0.000 1.024 61 T CA -1.284 60.827 62.100 0.018 0.000 0.920 61 T CB 0.150 69.028 68.868 0.017 0.000 1.042 61 T HN 0.118 8.373 8.240 0.025 0.000 0.572 62 L N 4.027 125.253 121.223 0.005 0.000 2.385 62 L HA 0.238 4.578 4.340 0.001 0.000 0.281 62 L C -2.052 174.784 176.870 -0.057 0.000 1.106 62 L CA 0.229 55.062 54.840 -0.011 0.000 0.856 62 L CB -0.413 41.648 42.059 0.004 0.000 1.186 62 L HN 0.103 8.241 8.230 0.010 0.099 0.453 63 M N 3.806 123.330 119.600 -0.127 0.000 2.705 63 M HA 0.744 5.286 4.480 -0.111 -0.129 0.311 63 M C -1.835 174.285 176.300 -0.300 0.000 1.214 63 M CA -2.332 52.841 55.300 -0.211 0.000 0.920 63 M CB 3.620 36.032 32.600 -0.313 0.000 1.687 63 M HN -0.198 8.015 8.290 -0.128 0.000 0.481 64 M N -0.689 118.773 119.600 -0.230 0.000 2.149 64 M HA 0.488 5.038 4.480 -0.168 -0.171 0.342 64 M C -0.601 175.592 176.300 -0.177 0.000 1.068 64 M CA -0.679 54.511 55.300 -0.184 0.000 0.991 64 M CB 1.868 34.386 32.600 -0.137 0.000 1.596 64 M HN 0.253 8.351 8.290 -0.116 0.123 0.439 65 F N 3.942 123.912 119.950 0.034 0.000 2.439 65 F HA 0.080 4.658 4.527 0.085 0.000 0.356 65 F C -0.688 175.143 175.800 0.051 0.000 1.161 65 F CA -0.175 57.858 58.000 0.055 0.000 1.151 65 F CB -1.144 37.876 39.000 0.033 0.000 1.222 65 F HN 0.630 8.918 8.300 0.125 0.086 0.558 66 V N 6.604 126.653 119.914 0.225 0.000 2.288 66 V HA 0.538 5.010 4.120 0.107 -0.288 0.266 66 V C 0.253 176.469 176.094 0.204 0.000 1.048 66 V CA -1.218 61.189 62.300 0.177 0.000 0.842 66 V CB -0.000 31.932 31.823 0.182 0.000 1.064 66 V HN 0.773 9.002 8.190 0.238 0.104 0.472 67 T N 10.612 125.258 114.554 0.153 0.000 2.848 67 T HA 0.036 4.693 4.350 0.140 -0.222 0.283 67 T C 0.760 175.536 174.700 0.127 0.000 0.919 67 T CA 1.241 63.418 62.100 0.129 0.000 1.071 67 T CB -0.770 68.150 68.868 0.086 0.000 0.912 67 T HN 0.722 8.952 8.240 0.128 0.087 0.570 68 V N 7.436 127.446 119.914 0.159 0.000 2.326 68 V HA -0.440 3.789 4.120 0.182 0.000 0.238 68 V C 0.838 176.985 176.094 0.089 0.000 1.038 68 V CA 3.415 65.814 62.300 0.165 0.000 1.032 68 V CB 0.194 32.149 31.823 0.219 0.000 0.675 68 V HN 0.171 8.463 8.190 0.169 0.000 0.467 69 S N -2.318 113.422 115.700 0.068 0.000 2.311 69 S HA -0.287 4.197 4.470 0.024 0.000 0.209 69 S C 0.439 175.058 174.600 0.032 0.000 1.029 69 S CA 2.879 61.100 58.200 0.035 0.000 0.968 69 S CB 0.473 63.688 63.200 0.025 0.000 0.946 69 S HN -0.388 7.970 8.310 0.081 0.000 0.450 70 G N -0.656 108.164 108.800 0.034 0.000 2.157 70 G HA2 -0.393 3.602 3.960 0.028 0.000 0.248 70 G HA3 -0.393 3.582 3.960 0.024 0.000 0.248 70 G C -1.010 173.900 174.900 0.017 0.000 0.979 70 G CA 0.436 45.552 45.100 0.026 0.000 0.650 70 G HN -0.498 7.946 8.290 0.042 -0.129 0.529 71 N N -0.302 118.407 118.700 0.016 0.000 2.296 71 N HA 0.399 5.144 4.740 0.008 0.000 0.294 71 N C -1.688 173.827 175.510 0.010 0.000 1.033 71 N CA -3.001 50.055 53.050 0.010 0.000 0.839 71 N CB 2.287 40.777 38.487 0.004 0.000 1.395 71 N HN -0.674 7.703 8.380 0.020 0.015 0.479 72 P HA -0.193 4.234 4.420 0.011 0.000 0.218 72 P C -1.075 176.230 177.300 0.007 0.000 1.150 72 P CA 1.303 64.408 63.100 0.008 0.000 0.841 72 P CB 0.058 31.761 31.700 0.005 0.000 0.784 73 T N -3.849 110.707 114.554 0.004 0.000 2.771 73 T HA -0.112 4.238 4.350 0.000 0.000 0.277 73 T C 0.659 175.361 174.700 0.002 0.000 0.919 73 T CA 0.080 62.180 62.100 0.000 0.000 1.163 73 T CB -0.569 68.296 68.868 -0.005 0.000 0.876 73 T HN -0.329 7.875 8.240 0.002 0.038 0.545 74 E N 7.089 127.292 120.200 0.005 0.000 2.267 74 E HA -0.462 4.063 4.350 0.015 -0.165 0.197 74 E C 1.366 177.965 176.600 -0.001 0.000 0.998 74 E CA 2.576 58.981 56.400 0.008 0.000 0.830 74 E CB -0.650 29.057 29.700 0.012 0.000 0.751 74 E HN 0.323 8.686 8.360 0.005 0.000 0.491 75 K N -1.501 118.894 120.400 -0.009 0.000 2.059 75 K HA -0.360 3.949 4.320 -0.019 0.000 0.212 75 K C 2.230 178.811 176.600 -0.031 0.000 1.050 75 K CA 2.818 59.093 56.287 -0.019 0.000 0.927 75 K CB -0.836 31.652 32.500 -0.020 0.000 0.714 75 K HN 0.165 8.369 8.250 -0.006 0.042 0.447 76 E N -1.010 119.172 120.200 -0.030 0.000 2.058 76 E HA -0.279 4.164 4.350 -0.060 -0.130 0.194 76 E C 2.803 179.368 176.600 -0.058 0.000 0.997 76 E CA 2.846 59.219 56.400 -0.046 0.000 0.801 76 E CB -0.941 28.739 29.700 -0.033 0.000 0.746 76 E HN -0.548 7.792 8.360 -0.020 0.009 0.450 77 T N 0.964 115.505 114.554 -0.021 0.000 2.746 77 T HA -0.362 3.989 4.350 0.001 0.000 0.267 77 T C 1.791 176.483 174.700 -0.014 0.000 1.039 77 T CA 5.314 67.416 62.100 0.004 0.000 1.142 77 T CB -0.574 68.323 68.868 0.049 0.000 0.866 77 T HN 0.052 8.287 8.240 -0.007 0.000 0.444 78 E N 1.810 121.998 120.200 -0.020 0.000 2.051 78 E HA -0.427 3.912 4.350 -0.018 0.000 0.192 78 E C 1.997 178.559 176.600 -0.062 0.000 0.991 78 E CA 3.356 59.738 56.400 -0.030 0.000 0.799 78 E CB -0.070 29.616 29.700 -0.024 0.000 0.748 78 E HN -0.136 8.215 8.360 -0.015 0.000 0.449 79 E N -0.117 120.035 120.200 -0.081 0.000 2.023 79 E HA -0.348 3.948 4.350 -0.090 0.000 0.196 79 E C 2.781 179.273 176.600 -0.180 0.000 1.003 79 E CA 2.853 59.187 56.400 -0.109 0.000 0.809 79 E CB -0.039 29.599 29.700 -0.103 0.000 0.755 79 E HN 0.158 8.477 8.360 -0.068 0.000 0.449 80 I N -0.845 119.566 120.570 -0.265 0.000 2.286 80 I HA -0.348 3.497 4.170 -0.541 0.000 0.248 80 I C 1.520 177.272 176.117 -0.608 0.000 1.115 80 I CA 2.500 63.469 61.300 -0.552 0.000 1.392 80 I CB 0.081 37.668 38.000 -0.689 0.000 1.065 80 I HN -0.046 8.038 8.210 -0.209 0.000 0.418 81 T N 1.531 115.973 114.554 -0.186 0.000 2.821 81 T HA -0.336 4.448 4.350 0.723 0.000 0.267 81 T C 2.220 177.003 174.700 0.137 0.000 1.046 81 T CA 5.595 67.822 62.100 0.212 0.000 1.139 81 T CB -0.498 68.470 68.868 0.168 0.000 0.871 81 T HN 0.247 8.402 8.240 -0.141 0.000 0.454 82 S N 3.098 118.787 115.700 -0.018 0.000 2.406 82 S HA -0.094 4.342 4.470 -0.056 0.000 0.228 82 S C 1.837 176.423 174.600 -0.022 0.000 1.020 82 S CA 3.675 61.849 58.200 -0.043 0.000 0.965 82 S CB -0.414 62.743 63.200 -0.072 0.000 0.798 82 S HN 0.054 8.326 8.310 -0.063 0.000 0.488 83 L N 2.195 123.380 121.223 -0.064 0.000 2.017 83 L HA -0.306 4.023 4.340 -0.018 0.000 0.208 83 L C 1.898 178.850 176.870 0.137 0.000 1.073 83 L CA 2.952 57.764 54.840 -0.046 0.000 0.745 83 L CB -0.549 41.398 42.059 -0.187 0.000 0.894 83 L HN 0.003 8.073 8.230 -0.133 0.080 0.432 84 W N -2.097 119.315 121.300 0.187 0.000 2.355 84 W HA -0.372 4.552 4.660 0.441 0.000 0.309 84 W C 2.294 178.974 176.519 0.269 0.000 1.206 84 W CA 2.569 60.113 57.345 0.331 0.000 1.284 84 W CB -0.936 28.778 29.460 0.423 0.000 1.145 84 W HN 0.168 8.366 8.180 0.031 0.000 0.502 85 Q N -0.534 119.478 119.800 0.353 0.000 2.181 85 Q HA -0.467 3.922 4.340 0.083 0.000 0.205 85 Q C 2.858 178.781 176.000 -0.128 0.000 0.980 85 Q CA 3.325 59.119 55.803 -0.014 0.000 0.862 85 Q CB -0.381 28.209 28.738 -0.247 0.000 0.905 85 Q HN 0.467 8.766 8.270 0.342 0.177 0.429 86 G N -0.633 108.175 108.800 0.013 0.000 2.505 86 G HA2 -0.327 3.613 3.960 -0.033 0.000 0.214 86 G HA3 -0.327 3.656 3.960 0.039 0.000 0.214 86 G C 1.335 176.319 174.900 0.140 0.000 1.237 86 G CA 1.769 46.891 45.100 0.036 0.000 0.802 86 G HN -0.042 8.175 8.290 0.058 0.107 0.549 87 S N 3.047 118.869 115.700 0.204 0.000 2.365 87 S HA -0.332 4.215 4.470 0.128 0.000 0.225 87 S C 2.417 177.078 174.600 0.102 0.000 1.039 87 S CA 3.742 62.053 58.200 0.184 0.000 1.033 87 S CB -0.540 62.881 63.200 0.368 0.000 0.887 87 S HN -0.107 8.347 8.310 0.240 0.000 0.447 88 L N -0.120 121.226 121.223 0.205 0.000 1.989 88 L HA -0.381 3.995 4.340 0.060 0.000 0.211 88 L C 1.934 178.964 176.870 0.267 0.000 1.071 88 L CA 3.154 58.132 54.840 0.230 0.000 0.749 88 L CB -0.290 42.018 42.059 0.415 0.000 0.890 88 L HN 0.390 8.814 8.230 0.322 0.000 0.431 89 F N -2.194 117.783 119.950 0.045 0.000 2.216 89 F HA -0.254 4.386 4.527 0.017 -0.103 0.300 89 F C 3.105 178.879 175.800 -0.044 0.000 1.085 89 F CA 2.035 60.042 58.000 0.011 0.000 1.326 89 F CB -0.957 38.060 39.000 0.029 0.000 1.027 89 F HN -0.671 8.088 8.300 0.764 0.000 0.497 90 N N 0.018 118.805 118.700 0.145 0.000 2.331 90 N HA -0.197 4.564 4.740 0.035 0.000 0.180 90 N C 0.758 176.221 175.510 -0.079 0.000 1.019 90 N CA 2.400 55.468 53.050 0.030 0.000 0.881 90 N CB 0.120 38.628 38.487 0.035 0.000 0.972 90 N HN 0.223 8.618 8.380 0.192 0.100 0.435 91 A N -2.895 119.831 122.820 -0.158 0.000 2.337 91 A HA 0.157 4.293 4.320 -0.307 0.000 0.227 91 A C -1.101 176.124 177.584 -0.598 0.000 1.259 91 A CA -0.157 51.652 52.037 -0.380 0.000 0.870 91 A CB -0.392 18.327 19.000 -0.469 0.000 0.927 91 A HN -0.246 7.704 8.150 -0.083 0.151 0.497 92 N N -6.082 112.406 118.700 -0.353 0.000 2.800 92 N HA -0.464 4.150 4.740 -0.210 0.000 0.250 92 N C -1.498 173.805 175.510 -0.345 0.000 1.078 92 N CA 1.649 54.504 53.050 -0.325 0.000 0.804 92 N CB -1.668 36.630 38.487 -0.314 0.000 1.135 92 N HN -0.489 7.559 8.380 -0.203 0.211 0.565 93 Y N -1.494 118.653 120.300 -0.255 0.000 2.751 93 Y HA 0.038 4.403 4.550 -0.308 0.000 0.333 93 Y C -0.778 174.905 175.900 -0.362 0.000 1.122 93 Y CA -2.577 55.352 58.100 -0.284 0.000 1.367 93 Y CB -1.421 36.871 38.460 -0.279 0.000 1.242 93 Y HN -0.064 7.896 8.280 -0.295 0.143 0.505 94 D N 3.176 123.404 120.400 -0.287 0.000 2.374 94 D HA 0.084 3.757 4.640 -1.612 0.000 0.240 94 D C -1.233 174.886 176.300 -0.301 0.000 1.229 94 D CA 0.077 53.670 54.000 -0.679 0.000 0.895 94 D CB 0.423 40.952 40.800 -0.451 0.000 1.046 94 D HN -0.195 8.094 8.370 -0.136 0.000 0.498 95 V N -1.863 117.912 119.914 -0.232 0.000 3.126 95 V HA 0.372 4.518 4.120 0.042 0.000 0.314 95 V C -1.728 174.462 176.094 0.159 0.000 1.138 95 V CA -3.167 59.177 62.300 0.074 0.000 1.034 95 V CB 3.373 35.319 31.823 0.205 0.000 1.075 95 V HN -0.662 7.228 8.190 -0.500 0.000 0.442 96 Q N 1.750 121.603 119.800 0.087 0.000 2.271 96 Q HA 0.331 4.615 4.340 -0.094 0.000 0.258 96 Q C -1.548 174.300 176.000 -0.252 0.000 0.936 96 Q CA -1.431 54.337 55.803 -0.059 0.000 0.909 96 Q CB 1.676 30.466 28.738 0.087 0.000 1.253 96 Q HN 0.211 8.535 8.270 0.090 0.000 0.440 97 R N 1.609 121.706 120.500 -0.672 0.000 2.515 97 R HA 0.832 4.973 4.340 -0.702 -0.222 0.291 97 R C -1.768 173.961 176.300 -0.951 0.000 1.046 97 R CA -1.456 54.174 56.100 -0.784 0.000 0.914 97 R CB 1.877 31.719 30.300 -0.762 0.000 1.191 97 R HN 0.124 7.879 8.270 -0.859 0.000 0.435 98 F N 2.457 122.258 119.950 -0.247 0.000 2.588 98 F HA 0.273 4.733 4.527 -0.111 0.000 0.310 98 F C -1.329 174.403 175.800 -0.114 0.000 1.082 98 F CA -1.345 56.573 58.000 -0.136 0.000 0.929 98 F CB 4.330 43.279 39.000 -0.084 0.000 1.254 98 F HN 0.595 8.739 8.300 -0.260 0.000 0.455 99 I N 4.024 124.666 120.570 0.121 0.000 2.361 99 I HA 0.407 4.620 4.170 0.072 0.000 0.282 99 I C -1.512 174.659 176.117 0.091 0.000 1.075 99 I CA -0.920 60.428 61.300 0.079 0.000 1.205 99 I CB 0.331 38.358 38.000 0.046 0.000 1.406 99 I HN 0.456 8.757 8.210 0.152 0.000 0.481 100 V N 4.265 124.239 119.914 0.101 0.000 2.326 100 V HA 0.367 4.526 4.120 0.065 0.000 0.281 100 V C -0.744 175.406 176.094 0.094 0.000 1.015 100 V CA -1.768 60.582 62.300 0.084 0.000 0.823 100 V CB 0.655 32.522 31.823 0.073 0.000 1.009 100 V HN -0.223 8.035 8.190 0.114 0.000 0.436 101 G N 7.185 116.028 108.800 0.070 0.000 3.380 101 G HA2 -0.203 3.787 3.960 0.050 0.000 0.685 101 G HA3 -0.203 3.806 3.960 0.082 0.000 0.685 101 G C 0.730 175.669 174.900 0.065 0.000 1.136 101 G CA -0.120 45.021 45.100 0.067 0.000 1.011 101 G HN 0.079 8.403 8.290 0.056 0.000 0.471 102 S N 2.373 118.102 115.700 0.047 0.000 2.413 102 S HA -0.423 4.071 4.470 0.039 0.000 0.237 102 S C 0.624 175.254 174.600 0.050 0.000 1.044 102 S CA 2.816 61.041 58.200 0.041 0.000 1.024 102 S CB -0.062 63.155 63.200 0.028 0.000 0.829 102 S HN 0.299 8.633 8.310 0.039 0.000 0.475 103 D N -2.044 118.391 120.400 0.060 0.000 2.388 103 D HA 0.144 4.823 4.640 0.065 0.000 0.208 103 D C -0.359 176.005 176.300 0.106 0.000 1.035 103 D CA 1.030 55.072 54.000 0.071 0.000 0.875 103 D CB 0.614 41.449 40.800 0.057 0.000 0.984 103 D HN 0.027 8.388 8.370 0.057 0.043 0.508 104 R N -0.564 120.007 120.500 0.119 0.000 2.198 104 R HA 0.281 4.872 4.340 0.183 -0.141 0.339 104 R C -1.771 174.632 176.300 0.172 0.000 1.020 104 R CA -3.049 53.153 56.100 0.169 0.000 0.864 104 R CB -0.868 29.550 30.300 0.196 0.000 1.105 104 R HN -0.091 8.104 8.270 0.101 0.136 0.463 105 A N 4.607 127.549 122.820 0.203 0.000 2.249 105 A HA 0.472 4.964 4.320 0.095 -0.115 0.314 105 A C -1.222 176.444 177.584 0.136 0.000 1.290 105 A CA -1.792 50.345 52.037 0.167 0.000 0.893 105 A CB 1.698 20.876 19.000 0.296 0.000 1.165 105 A HN 0.847 9.032 8.150 0.236 0.107 0.530 106 I N -0.207 120.364 120.570 0.002 0.000 2.315 106 I HA 0.847 5.249 4.170 -0.049 -0.262 0.291 106 I C -1.540 174.477 176.117 -0.167 0.000 1.006 106 I CA -2.089 59.169 61.300 -0.069 0.000 1.265 106 I CB 0.812 38.741 38.000 -0.119 0.000 1.387 106 I HN 0.423 8.634 8.210 0.002 0.000 0.475 107 F N 8.067 127.958 119.950 -0.099 0.000 2.313 107 F HA 0.500 5.167 4.527 -0.037 -0.161 0.369 107 F C -0.501 175.243 175.800 -0.093 0.000 1.109 107 F CA -1.557 56.396 58.000 -0.079 0.000 1.132 107 F CB 0.896 39.829 39.000 -0.112 0.000 1.291 107 F HN 0.348 8.769 8.300 0.202 0.000 0.496 108 M N 5.643 125.282 119.600 0.066 0.000 2.120 108 M HA 0.329 4.993 4.480 0.000 -0.184 0.354 108 M C -1.882 174.448 176.300 0.051 0.000 1.287 108 M CA -0.443 54.888 55.300 0.051 0.000 1.103 108 M CB 1.510 34.179 32.600 0.115 0.000 1.623 108 M HN 0.815 9.033 8.290 0.034 0.092 0.471 109 L N 6.150 127.373 121.223 0.001 0.000 2.275 109 L HA 0.310 4.643 4.340 -0.011 0.000 0.288 109 L C -0.360 176.491 176.870 -0.032 0.000 1.046 109 L CA -0.661 54.156 54.840 -0.039 0.000 0.805 109 L CB 0.394 42.372 42.059 -0.135 0.000 1.193 109 L HN 0.368 8.586 8.230 -0.021 0.000 0.426 110 R N 0.744 121.235 120.500 -0.016 0.000 2.297 110 R HA -0.077 4.264 4.340 0.002 0.000 0.197 110 R C -0.763 175.520 176.300 -0.029 0.000 0.943 110 R CA 0.571 56.668 56.100 -0.005 0.000 1.038 110 R CB 0.489 30.799 30.300 0.017 0.000 0.957 110 R HN 0.357 8.625 8.270 -0.002 0.000 0.484 111 D N -1.797 118.547 120.400 -0.092 0.000 2.666 111 D HA 0.121 4.722 4.640 -0.065 0.000 0.252 111 D C -0.873 175.289 176.300 -0.229 0.000 1.143 111 D CA -0.746 53.166 54.000 -0.147 0.000 1.096 111 D CB 2.328 43.019 40.800 -0.183 0.000 1.260 111 D HN -0.796 7.429 8.370 -0.122 0.071 0.633 112 G N -1.687 106.957 108.800 -0.261 0.000 2.593 112 G HA2 -0.100 3.728 3.960 -0.219 0.000 0.189 112 G HA3 -0.100 3.798 3.960 -0.103 0.000 0.189 112 G C 1.247 176.036 174.900 -0.185 0.000 1.560 112 G CA 0.212 45.192 45.100 -0.200 0.000 0.648 112 G HN -0.158 7.992 8.290 -0.233 0.000 1.097 113 S N 2.499 118.125 115.700 -0.123 0.000 2.365 113 S HA -0.205 4.256 4.470 -0.014 0.000 0.225 113 S C 0.544 175.157 174.600 0.021 0.000 1.039 113 S CA 2.497 60.689 58.200 -0.013 0.000 1.033 113 S CB -0.081 63.165 63.200 0.077 0.000 0.887 113 S HN 0.353 8.601 8.310 -0.104 0.000 0.447 114 Y N -4.071 116.206 120.300 -0.037 0.000 2.645 114 Y HA 0.145 4.681 4.550 -0.024 0.000 0.307 114 Y C -0.298 175.552 175.900 -0.083 0.000 1.151 114 Y CA -2.977 55.074 58.100 -0.081 0.000 1.291 114 Y CB -2.548 35.785 38.460 -0.211 0.000 1.135 114 Y HN -0.456 7.622 8.280 -0.322 0.010 0.523 115 A N 3.147 125.878 122.820 -0.148 0.000 1.873 115 A HA -0.343 3.815 4.320 -0.271 0.000 0.218 115 A C 1.406 179.034 177.584 0.073 0.000 1.193 115 A CA 3.703 55.699 52.037 -0.068 0.000 0.629 115 A CB -0.904 18.162 19.000 0.110 0.000 0.826 115 A HN 0.185 8.074 8.150 -0.129 0.184 0.447 116 W N -4.180 117.045 121.300 -0.124 0.000 2.519 116 W HA -0.262 4.335 4.660 -0.105 0.000 0.266 116 W C 1.489 177.973 176.519 -0.059 0.000 1.253 116 W CA 2.280 59.572 57.345 -0.088 0.000 1.274 116 W CB 0.252 29.676 29.460 -0.061 0.000 1.114 116 W HN 0.151 8.635 8.180 0.506 0.000 0.596 117 E N 1.096 121.389 120.200 0.155 0.000 2.028 117 E HA -0.288 4.128 4.350 0.111 0.000 0.190 117 E C 2.219 178.829 176.600 0.017 0.000 0.984 117 E CA 2.809 59.266 56.400 0.095 0.000 0.800 117 E CB -0.541 29.225 29.700 0.109 0.000 0.758 117 E HN -0.419 7.895 8.360 0.181 0.154 0.448 118 I N 0.328 120.871 120.570 -0.045 0.000 2.315 118 I HA -0.403 3.709 4.170 -0.097 0.000 0.248 118 I C 1.070 177.072 176.117 -0.192 0.000 1.117 118 I CA 3.277 64.502 61.300 -0.126 0.000 1.404 118 I CB -0.059 37.842 38.000 -0.164 0.000 1.071 118 I HN 0.276 8.492 8.210 0.010 0.000 0.419 119 K N 0.318 120.562 120.400 -0.260 0.000 2.063 119 K HA -0.475 3.574 4.320 -0.450 0.000 0.208 119 K C 1.646 178.077 176.600 -0.282 0.000 1.048 119 K CA 3.826 59.885 56.287 -0.380 0.000 0.928 119 K CB -0.668 31.487 32.500 -0.574 0.000 0.713 119 K HN -0.235 7.883 8.250 -0.219 0.000 0.442 120 D N -0.490 119.819 120.400 -0.151 0.000 2.097 120 D HA -0.307 4.275 4.640 -0.097 0.000 0.195 120 D C 1.864 178.141 176.300 -0.037 0.000 0.989 120 D CA 3.435 57.396 54.000 -0.065 0.000 0.827 120 D CB 0.044 40.860 40.800 0.027 0.000 0.966 120 D HN -0.315 7.791 8.370 -0.115 0.195 0.456 121 F N 0.591 120.452 119.950 -0.149 0.000 2.154 121 F HA -0.404 4.098 4.527 -0.043 0.000 0.301 121 F C 1.730 177.412 175.800 -0.197 0.000 1.087 121 F CA 2.897 60.822 58.000 -0.125 0.000 1.274 121 F CB 0.138 39.066 39.000 -0.121 0.000 1.009 121 F HN -0.414 7.896 8.300 0.122 0.063 0.485 122 L N -3.291 117.680 121.223 -0.420 0.000 2.005 122 L HA -0.323 3.435 4.340 -0.971 0.000 0.207 122 L C 2.165 178.850 176.870 -0.307 0.000 1.072 122 L CA 2.913 57.352 54.840 -0.669 0.000 0.744 122 L CB -0.021 41.529 42.059 -0.850 0.000 0.895 122 L HN -0.239 7.704 8.230 -0.296 0.109 0.433 123 V N -5.125 114.648 119.914 -0.235 0.000 3.380 123 V HA -0.055 4.221 4.120 -0.095 -0.213 0.268 123 V C 1.916 177.958 176.094 -0.086 0.000 1.168 123 V CA 0.925 63.147 62.300 -0.131 0.000 1.156 123 V CB -0.654 31.090 31.823 -0.131 0.000 0.785 123 V HN -0.088 7.944 8.190 -0.264 0.000 0.487 124 S N -0.526 115.109 115.700 -0.110 0.000 2.500 124 S HA -0.274 4.170 4.470 -0.044 0.000 0.239 124 S C 0.434 175.001 174.600 -0.056 0.000 0.989 124 S CA 1.451 59.607 58.200 -0.074 0.000 0.951 124 S CB -0.424 62.724 63.200 -0.088 0.000 0.759 124 S HN -0.341 7.694 8.310 -0.163 0.178 0.523 125 Q N -0.335 119.439 119.800 -0.044 0.000 2.354 125 Q HA 0.022 4.346 4.340 -0.027 0.000 0.244 125 Q C 0.936 176.932 176.000 -0.007 0.000 0.969 125 Q CA -0.134 55.660 55.803 -0.015 0.000 0.885 125 Q CB 0.822 29.577 28.738 0.029 0.000 1.241 125 Q HN -0.912 7.263 8.270 -0.048 0.066 0.461 126 D N 2.903 123.299 120.400 -0.008 0.000 2.133 126 D HA -0.274 4.363 4.640 -0.005 0.000 0.195 126 D C 1.068 177.368 176.300 -0.000 0.000 0.997 126 D CA 2.694 56.691 54.000 -0.005 0.000 0.840 126 D CB 0.066 40.862 40.800 -0.007 0.000 0.947 126 D HN 0.530 8.893 8.370 -0.012 0.000 0.452 127 R N -2.058 118.445 120.500 0.005 0.000 2.148 127 R HA -0.143 4.201 4.340 0.007 0.000 0.227 127 R C 0.997 177.306 176.300 0.015 0.000 1.103 127 R CA 1.231 57.339 56.100 0.012 0.000 0.983 127 R CB 0.064 30.376 30.300 0.019 0.000 0.874 127 R HN 0.261 8.522 8.270 0.005 0.012 0.451 128 C N -1.747 117.561 119.300 0.013 0.000 5.885 128 C HA -0.500 4.192 4.460 -0.014 -0.240 0.328 128 C C -1.204 173.791 174.990 0.009 0.000 2.433 128 C CA 1.934 60.952 59.018 -0.001 0.000 2.197 128 C CB -0.633 27.102 27.740 -0.009 0.000 3.236 128 C HN 0.014 8.089 8.230 0.013 0.163 0.260 129 A N -1.237 121.597 122.820 0.024 0.000 2.556 129 A HA -0.381 3.966 4.320 0.044 0.000 0.682 129 A C -2.155 175.437 177.584 0.014 0.000 0.218 129 A CA 0.888 52.950 52.037 0.041 0.000 0.079 129 A CB -0.822 18.235 19.000 0.096 0.000 3.949 129 A HN -0.091 7.998 8.150 0.020 0.073 0.546 130 E N 1.202 121.419 120.200 0.028 0.000 2.105 130 E HA 0.033 4.381 4.350 -0.004 0.000 0.285 130 E C -1.529 175.078 176.600 0.012 0.000 1.055 130 E CA -0.711 55.698 56.400 0.016 0.000 0.843 130 E CB 0.782 30.500 29.700 0.031 0.000 1.067 130 E HN -0.195 8.195 8.360 0.049 0.000 0.398 131 V N 7.971 127.860 119.914 -0.042 0.000 2.284 131 V HA 0.342 4.593 4.120 -0.030 -0.148 0.274 131 V C -0.377 175.668 176.094 -0.081 0.000 1.023 131 V CA -1.799 60.451 62.300 -0.082 0.000 0.808 131 V CB -0.408 31.294 31.823 -0.201 0.000 1.035 131 V HN 0.327 8.482 8.190 -0.059 0.000 0.445 132 T N 3.222 117.787 114.554 0.019 0.000 2.952 132 T HA 0.358 4.697 4.350 -0.019 0.000 0.286 132 T C -1.106 173.645 174.700 0.083 0.000 1.024 132 T CA -2.896 59.234 62.100 0.050 0.000 1.029 132 T CB 2.682 71.615 68.868 0.109 0.000 1.094 132 T HN 0.327 8.621 8.240 0.091 0.000 0.515 133 L N 0.597 121.856 121.223 0.059 0.000 2.334 133 L HA 0.246 4.696 4.340 -0.014 -0.117 0.275 133 L C -0.099 176.895 176.870 0.207 0.000 1.036 133 L CA -1.300 53.566 54.840 0.043 0.000 0.807 133 L CB 2.129 44.143 42.059 -0.075 0.000 1.231 133 L HN 0.118 8.372 8.230 0.041 0.000 0.438 134 E N 1.603 121.928 120.200 0.208 0.000 2.498 134 E HA -0.290 4.465 4.350 0.675 0.000 0.252 134 E C 0.464 177.197 176.600 0.223 0.000 1.025 134 E CA 1.081 57.688 56.400 0.345 0.000 0.938 134 E CB 0.444 30.262 29.700 0.197 0.000 0.947 134 E HN -0.283 8.105 8.360 0.047 0.000 0.478 135 G N 6.863 115.786 108.800 0.206 0.000 3.226 135 G HA2 -0.344 3.693 3.960 0.128 0.000 0.270 135 G HA3 -0.344 3.728 3.960 0.187 0.000 0.270 135 G C -1.064 173.936 174.900 0.166 0.000 1.592 135 G CA 0.115 45.314 45.100 0.166 0.000 1.055 135 G HN 0.263 8.683 8.290 0.217 0.000 0.582 136 Q N 1.580 121.525 119.800 0.242 0.000 2.399 136 Q HA 0.332 4.777 4.340 0.175 0.000 0.276 136 Q C -1.042 175.089 176.000 0.218 0.000 1.098 136 Q CA -1.178 54.781 55.803 0.260 0.000 0.827 136 Q CB 2.289 31.220 28.738 0.323 0.000 1.386 136 Q HN 0.073 8.537 8.270 0.323 0.000 0.443 137 M N 3.207 122.911 119.600 0.173 0.000 2.152 137 M HA 0.163 4.621 4.480 -0.036 0.000 0.354 137 M C -1.652 174.782 176.300 0.223 0.000 1.173 137 M CA -0.142 55.222 55.300 0.107 0.000 1.110 137 M CB -0.035 32.627 32.600 0.105 0.000 1.366 137 M HN 0.078 8.473 8.290 0.176 0.000 0.415 138 Y N 3.435 123.870 120.300 0.225 0.000 2.326 138 Y HA 0.409 5.004 4.550 0.076 0.000 0.331 138 Y C -2.185 173.690 175.900 -0.042 0.000 0.962 138 Y CA -3.995 54.162 58.100 0.095 0.000 1.167 138 Y CB -0.555 37.928 38.460 0.037 0.000 1.148 138 Y HN -0.221 7.704 8.280 -0.592 0.000 0.463 139 P HA -0.063 3.203 4.420 -1.923 0.000 0.222 139 P C -0.559 176.466 177.300 -0.458 0.000 1.153 139 P CA -0.056 62.511 63.100 -0.887 0.000 0.798 139 P CB 0.719 31.958 31.700 -0.768 0.000 0.796 140 G N -3.310 105.401 108.800 -0.148 0.000 4.332 140 G HA2 -0.077 3.889 3.960 0.009 0.000 0.198 140 G HA3 -0.077 3.807 3.960 -0.127 0.000 0.198 140 G C -1.934 172.938 174.900 -0.046 0.000 1.460 140 G CA -0.448 44.609 45.100 -0.071 0.000 0.900 140 G HN -0.163 8.059 8.290 -0.061 0.031 0.325 141 K N 0.000 120.358 120.400 -0.070 0.000 2.780 141 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 141 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 141 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 141 K HN 0.000 8.182 8.250 -0.113 0.000 0.543