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 2o22_1_A DATA FIRST_RESID 1 DATA SEQUENCE HAGRTGYDNR EIVMKYIHYK LSQRGYEWDA GDDVEENRTE APEGTESEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXVV HLTLRQAGDD DATA SEQUENCE FSRRYRRDFA EMSSQLHLTP FTARGRFATV VEELFRDGVN WGRIVAFFEF DATA SEQUENCE GGVMCVESVN REMSPLVDNI ALWMTEYLNR HLHTWIQDNG GWDAFVELYG DATA SEQUENCE PSMR 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 H HA 0.000 4.564 4.556 0.013 0.000 0.296 1 H C 0.000 175.347 175.328 0.031 0.000 0.993 1 H CA 0.000 56.058 56.048 0.017 0.000 1.023 1 H CB 0.000 29.773 29.762 0.018 0.000 1.292 2 A N 5.341 128.369 122.820 0.347 0.000 2.100 2 A HA 0.063 4.518 4.320 0.225 0.000 0.249 2 A C -0.594 177.111 177.584 0.201 0.000 1.447 2 A CA 0.373 52.547 52.037 0.229 0.000 1.397 2 A CB 0.770 19.856 19.000 0.143 0.000 1.118 2 A HN 0.215 8.578 8.150 0.355 0.000 0.764 3 G N 2.643 111.587 108.800 0.240 0.000 2.649 3 G HA2 -0.324 3.740 3.960 0.174 0.000 0.281 3 G HA3 -0.324 3.766 3.960 0.217 0.000 0.281 3 G C -0.184 174.772 174.900 0.093 0.000 1.325 3 G CA 0.566 45.774 45.100 0.180 0.000 0.916 3 G HN 0.303 8.771 8.290 0.296 0.000 0.562 4 R N 1.165 121.705 120.500 0.066 0.000 2.599 4 R HA 0.306 4.638 4.340 -0.012 0.000 0.451 4 R C -0.835 175.471 176.300 0.010 0.000 0.988 4 R CA -0.282 55.827 56.100 0.015 0.000 1.085 4 R CB 0.622 30.929 30.300 0.012 0.000 1.452 4 R HN 0.512 8.838 8.270 0.094 0.000 0.596 5 T N 0.473 115.041 114.554 0.022 0.000 3.045 5 T HA 0.157 4.594 4.350 0.028 -0.070 0.239 5 T C 0.174 174.852 174.700 -0.036 0.000 1.008 5 T CA 0.219 62.339 62.100 0.033 0.000 1.143 5 T CB 0.835 69.778 68.868 0.126 0.000 0.894 5 T HN -0.213 8.052 8.240 0.041 0.000 0.451 6 G N 0.717 109.410 108.800 -0.178 0.000 2.167 6 G HA2 -0.230 3.463 3.960 -0.446 0.000 0.194 6 G HA3 -0.230 3.632 3.960 -0.165 0.000 0.194 6 G C -0.961 173.744 174.900 -0.325 0.000 1.027 6 G CA -0.403 44.517 45.100 -0.300 0.000 0.717 6 G HN 0.219 8.379 8.290 -0.217 0.000 0.501 7 Y N -3.589 116.566 120.300 -0.242 0.000 2.805 7 Y HA -0.210 4.248 4.550 -0.152 0.000 0.337 7 Y C -1.268 174.337 175.900 -0.492 0.000 1.252 7 Y CA -1.404 56.351 58.100 -0.575 0.000 1.515 7 Y CB -0.370 37.179 38.460 -1.517 0.000 1.305 7 Y HN -0.514 7.448 8.280 -0.531 0.000 0.600 8 D N 2.662 123.068 120.400 0.010 0.000 2.763 8 D HA 0.167 4.822 4.640 0.024 0.000 0.235 8 D C -0.018 176.605 176.300 0.540 0.000 1.334 8 D CA -1.059 53.046 54.000 0.175 0.000 0.950 8 D CB 2.919 43.797 40.800 0.129 0.000 1.433 8 D HN -0.015 8.584 8.370 0.382 0.000 0.580 9 N N 4.547 123.551 118.700 0.506 0.000 2.132 9 N HA -0.490 4.758 4.740 0.847 0.000 0.191 9 N C 1.281 177.051 175.510 0.433 0.000 1.015 9 N CA 4.139 57.539 53.050 0.583 0.000 0.864 9 N CB -0.161 38.567 38.487 0.402 0.000 1.006 9 N HN 0.653 9.218 8.380 0.307 0.000 0.430 10 R N -1.849 118.838 120.500 0.312 0.000 2.081 10 R HA -0.276 4.212 4.340 0.246 0.000 0.235 10 R C 1.858 178.313 176.300 0.259 0.000 1.131 10 R CA 2.792 59.041 56.100 0.248 0.000 0.960 10 R CB -1.295 29.107 30.300 0.170 0.000 0.856 10 R HN 0.077 8.488 8.270 0.268 0.020 0.436 11 E N 0.305 120.669 120.200 0.273 0.000 2.152 11 E HA -0.202 4.253 4.350 0.174 0.000 0.192 11 E C 2.157 178.886 176.600 0.215 0.000 0.983 11 E CA 2.562 59.102 56.400 0.233 0.000 0.818 11 E CB 0.279 30.128 29.700 0.249 0.000 0.758 11 E HN -0.542 7.903 8.360 0.297 0.093 0.467 12 I N 0.467 121.224 120.570 0.312 0.000 2.252 12 I HA -0.340 3.744 4.170 -0.143 0.000 0.245 12 I C 1.451 177.678 176.117 0.184 0.000 1.102 12 I CA 2.086 63.454 61.300 0.113 0.000 1.385 12 I CB -0.390 37.633 38.000 0.038 0.000 1.064 12 I HN 0.323 8.818 8.210 0.474 0.000 0.414 13 V N -0.446 119.700 119.914 0.386 0.000 2.548 13 V HA -0.415 4.111 4.120 0.678 0.000 0.249 13 V C 2.052 178.399 176.094 0.421 0.000 1.055 13 V CA 4.511 67.115 62.300 0.508 0.000 1.065 13 V CB -0.648 31.451 31.823 0.460 0.000 0.681 13 V HN -0.237 8.193 8.190 0.399 0.000 0.462 14 M N 1.258 121.077 119.600 0.364 0.000 2.086 14 M HA -0.439 4.455 4.480 0.689 0.000 0.261 14 M C 1.819 178.381 176.300 0.436 0.000 1.067 14 M CA 3.531 59.098 55.300 0.445 0.000 1.116 14 M CB -0.792 31.963 32.600 0.259 0.000 1.348 14 M HN -0.330 8.070 8.290 0.314 0.078 0.407 15 K N -2.090 118.433 120.400 0.206 0.000 2.025 15 K HA -0.321 4.048 4.320 0.083 0.000 0.207 15 K C 2.346 179.072 176.600 0.210 0.000 1.049 15 K CA 3.316 59.670 56.287 0.111 0.000 0.933 15 K CB -0.227 32.207 32.500 -0.110 0.000 0.714 15 K HN -0.179 8.156 8.250 0.142 0.000 0.438 16 Y N 0.632 120.976 120.300 0.073 0.000 2.070 16 Y HA -0.376 4.201 4.550 0.045 0.000 0.280 16 Y C 1.896 177.880 175.900 0.140 0.000 1.148 16 Y CA 2.988 61.120 58.100 0.054 0.000 1.125 16 Y CB -0.285 38.135 38.460 -0.068 0.000 0.975 16 Y HN -0.506 7.922 8.280 0.247 0.000 0.492 17 I N -2.311 118.008 120.570 -0.418 0.000 2.264 17 I HA -0.597 2.941 4.170 -1.053 0.000 0.248 17 I C 2.057 178.089 176.117 -0.142 0.000 1.111 17 I CA 3.346 64.317 61.300 -0.549 0.000 1.382 17 I CB -1.516 36.260 38.000 -0.373 0.000 1.060 17 I HN 0.195 8.320 8.210 0.039 0.109 0.418 18 H N 0.815 120.008 119.070 0.204 0.000 2.265 18 H HA -0.451 4.462 4.556 0.596 0.000 0.295 18 H C 2.495 177.902 175.328 0.133 0.000 1.084 18 H CA 5.062 61.297 56.048 0.311 0.000 1.261 18 H CB 0.394 30.274 29.762 0.196 0.000 1.360 18 H HN -0.208 8.259 8.280 0.461 0.089 0.487 19 Y N -0.562 119.816 120.300 0.131 0.000 2.207 19 Y HA -0.421 4.177 4.550 0.080 0.000 0.287 19 Y C 1.887 177.767 175.900 -0.033 0.000 1.156 19 Y CA 2.990 61.118 58.100 0.047 0.000 1.182 19 Y CB -0.270 38.210 38.460 0.033 0.000 0.979 19 Y HN -0.275 8.204 8.280 0.332 0.000 0.521 20 K N -1.112 119.318 120.400 0.050 0.000 2.057 20 K HA -0.292 4.000 4.320 -0.047 0.000 0.207 20 K C 2.182 178.738 176.600 -0.073 0.000 1.049 20 K CA 2.268 58.501 56.287 -0.090 0.000 0.931 20 K CB -0.746 31.570 32.500 -0.306 0.000 0.714 20 K HN -0.721 7.405 8.250 -0.038 0.102 0.440 21 L N -2.423 118.758 121.223 -0.070 0.000 2.095 21 L HA -0.165 4.093 4.340 -0.136 0.000 0.204 21 L C 2.443 179.321 176.870 0.013 0.000 1.080 21 L CA 3.092 57.892 54.840 -0.066 0.000 0.759 21 L CB 0.230 42.255 42.059 -0.055 0.000 0.914 21 L HN -0.363 7.727 8.230 -0.061 0.103 0.439 22 S N -0.784 114.966 115.700 0.083 0.000 2.402 22 S HA -0.425 4.103 4.470 0.097 0.000 0.233 22 S C 1.894 176.542 174.600 0.080 0.000 1.030 22 S CA 3.239 61.493 58.200 0.090 0.000 1.003 22 S CB -0.328 62.902 63.200 0.050 0.000 0.813 22 S HN 0.281 8.656 8.310 0.107 0.000 0.477 23 Q N 0.521 120.374 119.800 0.088 0.000 2.197 23 Q HA -0.296 4.104 4.340 0.100 0.000 0.207 23 Q C 1.763 177.759 176.000 -0.007 0.000 0.984 23 Q CA 2.618 58.456 55.803 0.057 0.000 0.869 23 Q CB 0.211 28.964 28.738 0.025 0.000 0.906 23 Q HN -0.594 7.711 8.270 0.104 0.027 0.426 24 R N -2.085 118.373 120.500 -0.071 0.000 2.223 24 R HA 0.009 4.286 4.340 -0.106 0.000 0.198 24 R C 0.806 177.098 176.300 -0.013 0.000 0.984 24 R CA -0.914 55.098 56.100 -0.146 0.000 1.018 24 R CB 0.943 30.970 30.300 -0.455 0.000 0.945 24 R HN -0.241 7.847 8.270 -0.078 0.135 0.479 25 G N -1.509 107.334 108.800 0.072 0.000 2.134 25 G HA2 -0.234 3.798 3.960 0.119 0.000 0.209 25 G HA3 -0.234 3.819 3.960 0.155 0.000 0.209 25 G C -0.291 174.801 174.900 0.320 0.000 0.993 25 G CA -0.155 45.043 45.100 0.165 0.000 0.669 25 G HN -0.461 7.737 8.290 0.042 0.118 0.519 26 Y N 0.601 120.914 120.300 0.020 0.000 2.600 26 Y HA -0.122 4.439 4.550 0.018 0.000 0.351 26 Y C -0.489 175.442 175.900 0.052 0.000 1.042 26 Y CA -3.039 55.073 58.100 0.021 0.000 1.333 26 Y CB -1.281 37.177 38.460 -0.004 0.000 1.172 26 Y HN -0.744 7.692 8.280 0.260 0.000 0.517 27 E N 5.031 125.323 120.200 0.153 0.000 2.351 27 E HA -0.301 4.131 4.350 0.136 0.000 0.241 27 E C -0.871 175.824 176.600 0.159 0.000 1.243 27 E CA 0.397 56.870 56.400 0.122 0.000 0.963 27 E CB -0.564 29.171 29.700 0.057 0.000 1.042 27 E HN 0.243 8.665 8.360 0.104 0.000 0.468 28 W N 7.073 128.343 121.300 -0.051 0.000 2.368 28 W HA -0.043 4.563 4.660 -0.090 0.000 0.316 28 W C -0.281 176.187 176.519 -0.086 0.000 1.375 28 W CA -1.793 55.475 57.345 -0.128 0.000 1.261 28 W CB 0.351 29.619 29.460 -0.320 0.000 1.298 28 W HN -0.328 8.010 8.180 0.262 0.000 0.539 29 D N 9.331 129.791 120.400 0.101 0.000 2.934 29 D HA 0.030 4.580 4.640 -0.150 0.000 0.237 29 D C -1.210 174.867 176.300 -0.372 0.000 1.158 29 D CA 0.248 54.178 54.000 -0.117 0.000 0.971 29 D CB -1.653 39.154 40.800 0.011 0.000 1.123 29 D HN 0.403 9.002 8.370 0.381 0.000 0.467 30 A N 0.588 122.750 122.820 -1.097 0.000 1.841 30 A HA -0.139 3.767 4.320 -0.689 0.000 0.214 30 A C 0.752 178.084 177.584 -0.420 0.000 1.195 30 A CA 1.956 53.324 52.037 -1.116 0.000 0.611 30 A CB 0.213 17.973 19.000 -2.068 0.000 0.835 30 A HN -0.364 6.953 8.150 -1.260 0.077 0.443 31 G N -2.075 106.528 108.800 -0.329 0.000 3.343 31 G HA2 -0.072 3.797 3.960 -0.151 0.000 0.264 31 G HA3 -0.072 3.787 3.960 -0.169 0.000 0.264 31 G C -0.888 173.937 174.900 -0.126 0.000 0.884 31 G CA -0.956 44.035 45.100 -0.182 0.000 1.916 31 G HN -0.027 8.043 8.290 -0.366 0.000 0.618 32 D N 0.099 120.438 120.400 -0.101 0.000 2.203 32 D HA -0.280 4.322 4.640 -0.064 0.000 0.199 32 D C 0.235 176.505 176.300 -0.050 0.000 0.997 32 D CA 2.353 56.316 54.000 -0.063 0.000 0.863 32 D CB 0.131 40.908 40.800 -0.038 0.000 0.928 32 D HN -0.603 7.652 8.370 -0.106 0.052 0.458 33 D N 0.214 120.584 120.400 -0.051 0.000 2.608 33 D HA 0.072 4.692 4.640 -0.032 0.000 0.224 33 D C 0.438 176.711 176.300 -0.045 0.000 1.123 33 D CA -0.626 53.350 54.000 -0.040 0.000 1.030 33 D CB -0.866 39.913 40.800 -0.034 0.000 1.093 33 D HN 0.061 8.366 8.370 -0.058 0.030 0.497 34 V N 0.960 120.848 119.914 -0.044 0.000 2.346 34 V HA 0.179 4.269 4.120 -0.051 0.000 0.320 34 V C -0.636 175.438 176.094 -0.034 0.000 1.663 34 V CA -0.156 62.118 62.300 -0.044 0.000 1.667 34 V CB -1.833 29.964 31.823 -0.043 0.000 1.465 34 V HN -0.266 7.854 8.190 -0.040 0.045 0.524 35 E N 2.137 122.318 120.200 -0.031 0.000 2.609 35 E HA 0.066 4.402 4.350 -0.023 0.000 0.208 35 E C -0.950 175.635 176.600 -0.024 0.000 1.013 35 E CA -1.146 55.240 56.400 -0.025 0.000 1.093 35 E CB -0.006 29.682 29.700 -0.021 0.000 1.129 35 E HN -0.705 7.556 8.360 -0.033 0.079 0.450 36 E N -1.290 118.893 120.200 -0.028 0.000 2.708 36 E HA -0.344 3.988 4.350 -0.031 0.000 0.150 36 E C -1.078 175.508 176.600 -0.024 0.000 1.853 36 E CA 0.851 57.235 56.400 -0.027 0.000 0.643 36 E CB -1.318 28.369 29.700 -0.023 0.000 1.078 36 E HN -0.005 8.257 8.360 -0.032 0.079 0.345 37 N N 2.130 120.813 118.700 -0.027 0.000 2.678 37 N HA 0.024 4.752 4.740 -0.020 0.000 0.231 37 N C 0.241 175.739 175.510 -0.021 0.000 1.038 37 N CA -0.069 52.968 53.050 -0.023 0.000 0.932 37 N CB -0.240 38.232 38.487 -0.025 0.000 1.176 37 N HN 0.202 8.563 8.380 -0.032 0.000 0.511 38 R N 4.858 125.347 120.500 -0.018 0.000 3.760 38 R HA 0.378 4.709 4.340 -0.016 0.000 0.310 38 R C 0.357 176.649 176.300 -0.013 0.000 1.414 38 R CA -0.660 55.430 56.100 -0.016 0.000 1.410 38 R CB -0.992 29.299 30.300 -0.015 0.000 1.459 38 R HN 0.109 8.368 8.270 -0.017 0.000 0.663 39 T N 2.897 117.443 114.554 -0.013 0.000 2.502 39 T HA -0.247 4.096 4.350 -0.013 0.000 0.258 39 T C 0.358 175.051 174.700 -0.012 0.000 1.146 39 T CA 3.094 65.187 62.100 -0.013 0.000 1.208 39 T CB 0.183 69.043 68.868 -0.013 0.000 0.864 39 T HN 0.144 8.315 8.240 -0.014 0.061 0.402 40 E N -0.050 120.144 120.200 -0.011 0.000 2.609 40 E HA 0.095 4.439 4.350 -0.010 0.000 0.208 40 E C -1.465 175.131 176.600 -0.007 0.000 1.013 40 E CA -0.350 56.044 56.400 -0.010 0.000 1.093 40 E CB -0.683 29.010 29.700 -0.011 0.000 1.129 40 E HN 0.068 8.422 8.360 -0.010 0.000 0.450 41 A N 0.775 123.591 122.820 -0.008 0.000 2.443 41 A HA -0.235 4.080 4.320 -0.009 0.000 0.686 41 A C -1.302 176.280 177.584 -0.003 0.000 0.144 41 A CA -0.050 51.983 52.037 -0.007 0.000 0.033 41 A CB -1.019 17.977 19.000 -0.006 0.000 3.972 41 A HN -0.341 7.618 8.150 -0.009 0.186 0.548 42 P HA -0.134 4.289 4.420 0.005 0.000 0.222 42 P C -0.344 176.961 177.300 0.009 0.000 1.153 42 P CA 0.139 63.240 63.100 0.002 0.000 0.798 42 P CB 0.666 32.362 31.700 -0.006 0.000 0.796 43 E N 0.424 120.627 120.200 0.004 0.000 2.729 43 E HA -0.173 4.181 4.350 0.007 0.000 0.246 43 E C -0.204 176.400 176.600 0.008 0.000 0.984 43 E CA 0.642 57.045 56.400 0.005 0.000 0.951 43 E CB 0.069 29.770 29.700 0.001 0.000 0.914 43 E HN -0.347 7.982 8.360 0.000 0.031 0.509 44 G N 5.251 114.056 108.800 0.008 0.000 4.831 44 G HA2 -0.037 3.926 3.960 0.005 0.000 0.231 44 G HA3 -0.037 3.930 3.960 0.011 0.000 0.231 44 G C 0.136 175.028 174.900 -0.013 0.000 1.006 44 G CA -0.203 44.899 45.100 0.004 0.000 0.792 44 G HN 0.124 8.419 8.290 0.009 0.000 0.546 45 T N -1.905 112.644 114.554 -0.008 0.000 2.802 45 T HA -0.398 4.074 4.350 -0.014 -0.130 0.269 45 T C 1.666 176.354 174.700 -0.020 0.000 1.062 45 T CA 2.352 64.444 62.100 -0.013 0.000 1.133 45 T CB 0.236 69.101 68.868 -0.005 0.000 0.852 45 T HN 0.062 8.300 8.240 -0.002 0.000 0.485 46 E N 1.138 121.332 120.200 -0.010 0.000 2.007 46 E HA -0.347 4.009 4.350 0.009 0.000 0.203 46 E C 2.639 179.234 176.600 -0.008 0.000 1.020 46 E CA 3.133 59.536 56.400 0.005 0.000 0.845 46 E CB -0.223 29.493 29.700 0.027 0.000 0.779 46 E HN 0.114 8.437 8.360 -0.004 0.035 0.466 47 S N -2.298 113.384 115.700 -0.030 0.000 2.555 47 S HA -0.176 4.312 4.470 0.030 0.000 0.230 47 S C 0.082 174.424 174.600 -0.431 0.000 0.978 47 S CA 1.225 59.359 58.200 -0.110 0.000 0.934 47 S CB -0.291 62.893 63.200 -0.028 0.000 0.766 47 S HN -0.198 8.104 8.310 -0.014 0.000 0.533 90 V N 2.207 122.102 119.914 -0.032 0.000 2.488 90 V HA -0.054 4.037 4.120 -0.049 0.000 0.246 90 V C 0.587 176.747 176.094 0.109 0.000 1.046 90 V CA 2.106 64.416 62.300 0.016 0.000 1.053 90 V CB 0.219 32.099 31.823 0.096 0.000 0.679 90 V HN -0.046 7.990 8.190 -0.059 0.119 0.458 91 H N 1.804 120.881 119.070 0.010 0.000 2.321 91 H HA -0.237 4.286 4.556 -0.055 0.000 0.300 91 H C 2.832 178.164 175.328 0.006 0.000 1.087 91 H CA 3.089 59.137 56.048 0.000 0.000 1.319 91 H CB -0.753 29.039 29.762 0.050 0.000 1.379 91 H HN -0.512 7.669 8.280 -0.010 0.093 0.501 92 L N -2.159 119.155 121.223 0.152 0.000 2.079 92 L HA -0.385 4.013 4.340 0.096 0.000 0.210 92 L C 2.322 179.218 176.870 0.043 0.000 1.081 92 L CA 3.267 58.157 54.840 0.083 0.000 0.752 92 L CB -0.346 41.747 42.059 0.056 0.000 0.896 92 L HN -0.151 8.166 8.230 0.146 0.000 0.433 93 T N 1.473 116.043 114.554 0.027 0.000 2.701 93 T HA -0.288 4.292 4.350 0.003 -0.228 0.263 93 T C 2.210 177.004 174.700 0.156 0.000 1.040 93 T CA 3.307 65.419 62.100 0.021 0.000 1.147 93 T CB -0.428 68.329 68.868 -0.185 0.000 0.865 93 T HN -0.671 7.491 8.240 0.022 0.091 0.426 94 L N 1.651 122.971 121.223 0.162 0.000 2.017 94 L HA -0.264 4.071 4.340 -0.008 0.000 0.208 94 L C 2.152 178.925 176.870 -0.161 0.000 1.073 94 L CA 2.988 57.801 54.840 -0.044 0.000 0.745 94 L CB -0.950 40.938 42.059 -0.285 0.000 0.894 94 L HN 0.384 8.696 8.230 0.137 0.000 0.432 95 R N -1.472 118.976 120.500 -0.086 0.000 2.081 95 R HA -0.371 3.951 4.340 -0.029 0.000 0.235 95 R C 2.286 178.562 176.300 -0.039 0.000 1.131 95 R CA 3.927 60.007 56.100 -0.033 0.000 0.960 95 R CB -0.109 30.215 30.300 0.041 0.000 0.856 95 R HN 0.341 8.589 8.270 -0.037 0.000 0.436 96 Q N -0.842 118.942 119.800 -0.026 0.000 2.049 96 Q HA -0.082 4.332 4.340 -0.059 -0.109 0.198 96 Q C 2.174 178.171 176.000 -0.005 0.000 0.971 96 Q CA 2.725 58.512 55.803 -0.028 0.000 0.833 96 Q CB -0.238 28.492 28.738 -0.013 0.000 0.896 96 Q HN -0.001 8.156 8.270 -0.004 0.110 0.434 97 A N 0.008 122.839 122.820 0.019 0.000 1.877 97 A HA -0.261 4.076 4.320 0.027 0.000 0.216 97 A C 1.977 179.566 177.584 0.008 0.000 1.186 97 A CA 2.874 54.926 52.037 0.025 0.000 0.620 97 A CB -0.758 18.296 19.000 0.090 0.000 0.822 97 A HN 0.649 8.700 8.150 0.038 0.122 0.443 98 G N -1.865 106.900 108.800 -0.058 0.000 2.529 98 G HA2 -0.502 3.431 3.960 -0.045 0.000 0.219 98 G HA3 -0.502 3.401 3.960 -0.174 -0.047 0.219 98 G C 0.708 175.659 174.900 0.085 0.000 1.177 98 G CA 2.255 47.325 45.100 -0.051 0.000 0.773 98 G HN 0.347 8.465 8.290 -0.097 0.114 0.573 99 D N 0.554 120.974 120.400 0.033 0.000 2.178 99 D HA -0.326 4.330 4.640 0.025 0.000 0.201 99 D C 1.982 178.298 176.300 0.026 0.000 0.980 99 D CA 2.712 56.727 54.000 0.024 0.000 0.842 99 D CB -0.046 40.745 40.800 -0.015 0.000 0.948 99 D HN -0.638 7.732 8.370 0.000 0.000 0.472 100 D N 0.043 120.469 120.400 0.044 0.000 2.097 100 D HA -0.274 4.376 4.640 0.017 0.000 0.195 100 D C 2.002 178.355 176.300 0.088 0.000 0.989 100 D CA 3.334 57.362 54.000 0.048 0.000 0.827 100 D CB 0.048 40.876 40.800 0.047 0.000 0.966 100 D HN -0.536 7.739 8.370 0.038 0.117 0.456 101 F N -0.053 119.908 119.950 0.019 0.000 2.069 101 F HA -0.330 4.267 4.527 0.116 0.000 0.298 101 F C 2.027 177.946 175.800 0.198 0.000 1.113 101 F CA 2.881 60.938 58.000 0.095 0.000 1.214 101 F CB 0.252 39.281 39.000 0.048 0.000 0.978 101 F HN -0.025 8.435 8.300 0.267 0.000 0.474 102 S N 0.320 115.666 115.700 -0.590 0.000 2.400 102 S HA -0.400 3.435 4.470 -1.057 0.000 0.232 102 S C 2.449 176.992 174.600 -0.096 0.000 1.025 102 S CA 2.995 60.834 58.200 -0.602 0.000 0.993 102 S CB -0.064 62.868 63.200 -0.446 0.000 0.808 102 S HN -0.317 7.998 8.310 0.008 0.000 0.478 103 R N -0.274 120.180 120.500 -0.077 0.000 2.120 103 R HA -0.183 4.160 4.340 0.004 0.000 0.234 103 R C 1.587 177.842 176.300 -0.075 0.000 1.123 103 R CA 2.236 58.316 56.100 -0.034 0.000 0.975 103 R CB -0.166 30.117 30.300 -0.028 0.000 0.866 103 R HN -0.496 7.620 8.270 -0.079 0.108 0.446 104 R N -4.254 116.174 120.500 -0.119 0.000 2.276 104 R HA -0.159 4.070 4.340 -0.185 0.000 0.203 104 R C 0.667 176.731 176.300 -0.394 0.000 1.017 104 R CA 1.215 57.183 56.100 -0.221 0.000 1.010 104 R CB 0.498 30.676 30.300 -0.204 0.000 0.900 104 R HN -0.596 7.463 8.270 -0.112 0.144 0.469 105 Y N -0.839 119.339 120.300 -0.204 0.000 2.805 105 Y HA 0.095 4.539 4.550 -0.176 0.000 0.339 105 Y C -0.896 174.796 175.900 -0.345 0.000 1.012 105 Y CA -0.603 57.356 58.100 -0.234 0.000 1.262 105 Y CB -0.252 38.050 38.460 -0.263 0.000 1.100 105 Y HN -0.667 7.391 8.280 -0.072 0.180 0.559 106 R N 2.772 123.165 120.500 -0.179 0.000 2.066 106 R HA -0.218 3.993 4.340 -0.214 0.000 0.232 106 R C -0.124 175.975 176.300 -0.335 0.000 1.131 106 R CA 2.236 58.201 56.100 -0.225 0.000 0.955 106 R CB 0.723 30.936 30.300 -0.144 0.000 0.851 106 R HN 0.087 8.259 8.270 -0.163 0.000 0.432 107 R N -2.424 117.923 120.500 -0.255 0.000 2.310 107 R HA 0.146 4.297 4.340 -0.315 0.000 0.316 107 R C -1.249 174.907 176.300 -0.241 0.000 1.004 107 R CA -0.861 55.089 56.100 -0.249 0.000 0.900 107 R CB -0.083 30.135 30.300 -0.136 0.000 1.152 107 R HN -0.148 8.021 8.270 -0.167 0.000 0.513 108 D N 1.026 121.188 120.400 -0.396 0.000 2.085 108 D HA -0.024 4.521 4.640 -0.159 0.000 0.083 108 D C 0.165 176.282 176.300 -0.305 0.000 1.492 108 D CA 0.634 54.466 54.000 -0.281 0.000 1.029 108 D CB -0.013 40.664 40.800 -0.205 0.000 2.898 108 D HN 0.029 8.061 8.370 -0.564 0.000 0.207 109 F N -0.222 119.578 119.950 -0.250 0.000 2.187 109 F HA 0.012 4.152 4.527 -0.646 0.000 0.295 109 F C 1.193 176.802 175.800 -0.318 0.000 1.091 109 F CA 2.122 59.822 58.000 -0.500 0.000 1.308 109 F CB -0.889 37.722 39.000 -0.648 0.000 1.030 109 F HN 0.159 7.858 8.300 -1.001 0.000 0.487 110 A N 0.117 122.768 122.820 -0.280 0.000 1.873 110 A HA -0.290 4.124 4.320 0.156 0.000 0.215 110 A C 1.944 179.493 177.584 -0.058 0.000 1.186 110 A CA 2.796 54.808 52.037 -0.042 0.000 0.616 110 A CB -0.896 18.033 19.000 -0.118 0.000 0.823 110 A HN -0.061 7.396 8.150 -1.156 0.000 0.442 111 E N -2.005 118.108 120.200 -0.144 0.000 2.097 111 E HA -0.326 3.992 4.350 -0.053 0.000 0.196 111 E C 2.495 179.091 176.600 -0.006 0.000 1.000 111 E CA 2.959 59.316 56.400 -0.073 0.000 0.804 111 E CB -0.289 29.353 29.700 -0.098 0.000 0.740 111 E HN 0.208 8.406 8.360 -0.271 0.000 0.454 112 M N -1.865 117.743 119.600 0.012 0.000 2.319 112 M HA -0.180 4.343 4.480 0.073 0.000 0.265 112 M C 2.029 178.424 176.300 0.157 0.000 1.068 112 M CA 2.591 57.947 55.300 0.094 0.000 1.118 112 M CB -0.135 32.552 32.600 0.145 0.000 1.395 112 M HN -0.620 7.637 8.290 -0.040 0.009 0.435 113 S N -0.278 115.525 115.700 0.171 0.000 2.387 113 S HA -0.450 4.195 4.470 0.292 0.000 0.230 113 S C 1.573 176.261 174.600 0.146 0.000 1.035 113 S CA 3.202 61.526 58.200 0.207 0.000 1.014 113 S CB -0.504 62.808 63.200 0.186 0.000 0.836 113 S HN -0.192 8.041 8.310 0.121 0.150 0.466 114 S N 0.072 115.834 115.700 0.105 0.000 2.402 114 S HA -0.349 4.172 4.470 0.084 0.000 0.233 114 S C 1.427 176.105 174.600 0.130 0.000 1.030 114 S CA 2.928 61.185 58.200 0.094 0.000 1.003 114 S CB -0.150 63.090 63.200 0.065 0.000 0.813 114 S HN -0.630 7.712 8.310 0.086 0.020 0.477 115 Q N -0.614 119.260 119.800 0.123 0.000 2.172 115 Q HA -0.151 4.256 4.340 0.110 0.000 0.200 115 Q C 1.776 177.862 176.000 0.142 0.000 0.964 115 Q CA 1.261 57.133 55.803 0.116 0.000 0.855 115 Q CB 0.166 28.955 28.738 0.085 0.000 0.918 115 Q HN -0.242 7.957 8.270 0.115 0.140 0.444 116 L N -4.682 116.634 121.223 0.155 0.000 2.129 116 L HA -0.240 4.173 4.340 0.121 0.000 0.212 116 L C -0.251 176.748 176.870 0.214 0.000 1.087 116 L CA 1.105 56.038 54.840 0.155 0.000 0.757 116 L CB 0.099 42.254 42.059 0.160 0.000 0.896 116 L HN -0.637 7.580 8.230 0.161 0.109 0.434 117 H N -5.300 113.810 119.070 0.066 0.000 4.396 117 H HA -0.374 4.214 4.556 0.053 0.000 0.255 117 H C -1.768 173.599 175.328 0.066 0.000 0.574 117 H CA 1.240 57.323 56.048 0.058 0.000 0.744 117 H CB 0.139 29.930 29.762 0.050 0.000 0.934 117 H HN -0.780 7.607 8.280 0.215 0.021 0.417 118 L N 2.282 123.463 121.223 -0.070 0.000 2.313 118 L HA 0.311 4.683 4.340 0.053 0.000 0.283 118 L C -0.848 176.074 176.870 0.088 0.000 1.013 118 L CA 0.133 54.975 54.840 0.004 0.000 0.816 118 L CB 0.370 42.392 42.059 -0.062 0.000 1.236 118 L HN 0.167 8.132 8.230 -0.442 0.000 0.419 119 T N 1.525 116.151 114.554 0.120 0.000 3.610 119 T HA 0.331 4.767 4.350 0.143 0.000 0.419 119 T C -1.961 172.831 174.700 0.153 0.000 1.582 119 T CA -1.424 60.770 62.100 0.157 0.000 1.146 119 T CB 0.837 69.827 68.868 0.202 0.000 1.460 119 T HN -0.039 8.266 8.240 0.109 0.000 0.465 120 P HA 0.005 4.472 4.420 0.078 0.000 0.222 120 P C 1.079 178.380 177.300 0.000 0.000 1.153 120 P CA 1.099 64.229 63.100 0.050 0.000 0.798 120 P CB 0.195 31.872 31.700 -0.040 0.000 0.796 121 F N 0.002 119.997 119.950 0.074 0.000 2.094 121 F HA -0.068 4.492 4.527 0.055 0.000 0.291 121 F C 1.955 177.775 175.800 0.033 0.000 1.109 121 F CA 3.291 61.323 58.000 0.052 0.000 1.221 121 F CB -0.652 38.373 39.000 0.040 0.000 1.014 121 F HN -0.351 8.137 8.300 0.363 0.030 0.473 122 T N 1.050 115.749 114.554 0.242 0.000 2.985 122 T HA -0.260 4.154 4.350 0.107 0.000 0.266 122 T C 1.104 175.858 174.700 0.090 0.000 1.076 122 T CA 2.839 65.019 62.100 0.132 0.000 1.135 122 T CB -0.450 68.487 68.868 0.116 0.000 0.890 122 T HN -0.162 8.249 8.240 0.285 0.000 0.480 123 A N 2.277 125.170 122.820 0.121 0.000 1.884 123 A HA -0.464 3.942 4.320 0.142 0.000 0.219 123 A C 1.290 178.913 177.584 0.065 0.000 1.197 123 A CA 3.697 55.818 52.037 0.140 0.000 0.637 123 A CB -0.590 18.533 19.000 0.205 0.000 0.827 123 A HN -0.146 8.066 8.150 0.149 0.027 0.450 124 R N -0.886 119.540 120.500 -0.124 0.000 2.073 124 R HA -0.338 3.200 4.340 -1.336 0.000 0.234 124 R C 1.998 178.128 176.300 -0.283 0.000 1.134 124 R CA 3.309 59.006 56.100 -0.671 0.000 0.952 124 R CB -0.705 29.127 30.300 -0.781 0.000 0.850 124 R HN -0.048 8.207 8.270 -0.026 0.000 0.433 125 G N -2.272 106.447 108.800 -0.134 0.000 2.422 125 G HA2 -0.205 3.697 3.960 -0.097 0.000 0.218 125 G HA3 -0.205 3.726 3.960 -0.049 0.000 0.218 125 G C 0.992 175.847 174.900 -0.074 0.000 1.140 125 G CA 1.580 46.631 45.100 -0.081 0.000 0.775 125 G HN -0.339 7.893 8.290 -0.096 0.000 0.545 126 R N 0.863 121.346 120.500 -0.029 0.000 2.193 126 R HA -0.113 4.189 4.340 -0.063 0.000 0.213 126 R C 1.757 178.014 176.300 -0.071 0.000 1.055 126 R CA 2.068 58.148 56.100 -0.032 0.000 0.995 126 R CB -0.604 29.712 30.300 0.025 0.000 0.893 126 R HN 0.379 8.436 8.270 -0.003 0.211 0.459 127 F N 1.871 121.724 119.950 -0.161 0.000 2.084 127 F HA -0.297 4.107 4.527 -0.205 0.000 0.296 127 F C 0.910 176.545 175.800 -0.275 0.000 1.111 127 F CA 2.628 60.517 58.000 -0.184 0.000 1.224 127 F CB -0.215 38.750 39.000 -0.059 0.000 0.991 127 F HN -0.539 7.703 8.300 0.123 0.132 0.471 128 A N -0.797 121.231 122.820 -1.319 0.000 1.873 128 A HA -0.484 2.381 4.320 -2.425 0.000 0.218 128 A C 1.736 178.839 177.584 -0.801 0.000 1.193 128 A CA 3.370 54.549 52.037 -1.430 0.000 0.629 128 A CB -1.058 17.541 19.000 -0.668 0.000 0.826 128 A HN -0.477 7.329 8.150 -0.574 0.000 0.447 129 T N -0.980 113.299 114.554 -0.457 0.000 2.822 129 T HA -0.443 3.760 4.350 -0.246 0.000 0.270 129 T C 1.820 176.351 174.700 -0.282 0.000 1.064 129 T CA 4.890 66.819 62.100 -0.286 0.000 1.131 129 T CB -0.261 68.502 68.868 -0.175 0.000 0.858 129 T HN -0.606 7.402 8.240 -0.386 0.000 0.483 130 V N 0.059 119.747 119.914 -0.377 0.000 2.407 130 V HA -0.155 3.863 4.120 -0.169 0.000 0.245 130 V C 0.891 176.811 176.094 -0.290 0.000 1.041 130 V CA 2.919 65.012 62.300 -0.346 0.000 1.040 130 V CB -0.083 31.326 31.823 -0.690 0.000 0.671 130 V HN -0.508 7.258 8.190 -0.463 0.146 0.455 131 V N 0.871 120.527 119.914 -0.430 0.000 2.548 131 V HA -0.487 3.615 4.120 -0.030 0.000 0.249 131 V C 1.119 177.095 176.094 -0.197 0.000 1.055 131 V CA 3.578 65.726 62.300 -0.253 0.000 1.065 131 V CB 0.074 31.667 31.823 -0.383 0.000 0.681 131 V HN -0.518 7.273 8.190 -0.666 0.000 0.462 132 E N -0.246 119.774 120.200 -0.299 0.000 2.118 132 E HA -0.382 3.907 4.350 -0.102 0.000 0.195 132 E C 1.552 178.062 176.600 -0.150 0.000 0.992 132 E CA 2.705 58.996 56.400 -0.183 0.000 0.804 132 E CB -0.165 29.418 29.700 -0.196 0.000 0.741 132 E HN 0.289 8.260 8.360 -0.445 0.121 0.458 133 E N -2.829 117.299 120.200 -0.120 0.000 2.216 133 E HA -0.199 4.082 4.350 -0.116 0.000 0.192 133 E C 2.544 179.120 176.600 -0.040 0.000 0.988 133 E CA 1.752 58.103 56.400 -0.082 0.000 0.834 133 E CB -0.575 29.102 29.700 -0.039 0.000 0.772 133 E HN -0.709 7.558 8.360 -0.137 0.012 0.479 134 L N -0.943 120.290 121.223 0.016 0.000 2.017 134 L HA -0.268 4.113 4.340 0.068 0.000 0.208 134 L C -0.248 176.663 176.870 0.068 0.000 1.073 134 L CA 2.205 57.087 54.840 0.071 0.000 0.745 134 L CB 0.386 42.531 42.059 0.144 0.000 0.894 134 L HN -0.771 7.325 8.230 0.002 0.135 0.432 135 F N -4.910 114.991 119.950 -0.082 0.000 2.310 135 F HA 0.250 4.709 4.527 -0.113 0.000 0.365 135 F C -1.480 174.236 175.800 -0.139 0.000 1.080 135 F CA -1.883 56.050 58.000 -0.112 0.000 1.187 135 F CB 0.109 39.059 39.000 -0.084 0.000 1.465 135 F HN -0.763 7.603 8.300 0.109 0.000 0.496 136 R N 5.470 125.668 120.500 -0.504 0.000 2.195 136 R HA -0.026 3.926 4.340 -0.646 0.000 0.197 136 R C 0.150 176.122 176.300 -0.547 0.000 0.990 136 R CA 1.621 57.400 56.100 -0.536 0.000 1.048 136 R CB 0.840 30.982 30.300 -0.264 0.000 0.997 136 R HN 0.092 8.209 8.270 -0.256 0.000 0.502 137 D N -1.550 118.631 120.400 -0.366 0.000 2.943 137 D HA 0.001 4.519 4.640 -0.204 0.000 0.282 137 D C -0.956 175.307 176.300 -0.062 0.000 1.148 137 D CA 0.000 53.882 54.000 -0.197 0.000 1.006 137 D CB 1.025 41.769 40.800 -0.094 0.000 1.168 137 D HN 0.032 8.235 8.370 -0.278 0.000 0.450 138 G N -1.448 107.379 108.800 0.045 0.000 2.690 138 G HA2 0.103 4.336 3.960 0.455 0.000 0.291 138 G HA3 0.103 4.059 3.960 -0.006 0.000 0.291 138 G C -2.096 172.803 174.900 -0.002 0.000 1.403 138 G CA -0.870 44.316 45.100 0.142 0.000 0.864 138 G HN -0.398 7.882 8.290 -0.016 0.000 0.480 139 V N -0.671 118.877 119.914 -0.611 0.000 2.973 139 V HA 0.150 4.086 4.120 -0.306 0.000 0.314 139 V C -1.362 174.160 176.094 -0.952 0.000 1.066 139 V CA -1.249 60.586 62.300 -0.775 0.000 1.021 139 V CB 2.166 33.298 31.823 -1.152 0.000 1.076 139 V HN 0.170 7.697 8.190 -1.105 0.000 0.462 140 N N 1.352 119.653 118.700 -0.665 0.000 3.127 140 N HA 0.141 4.317 4.740 -0.941 0.000 0.239 140 N C -0.187 175.055 175.510 -0.446 0.000 1.407 140 N CA -0.323 52.332 53.050 -0.658 0.000 0.891 140 N CB 2.027 40.262 38.487 -0.420 0.000 1.447 140 N HN -0.485 7.589 8.380 -0.510 0.000 0.507 141 W N 1.024 122.253 121.300 -0.118 0.000 2.318 141 W HA -0.324 4.203 4.660 -0.221 0.000 0.313 141 W C 1.826 178.202 176.519 -0.240 0.000 1.221 141 W CA 2.967 60.211 57.345 -0.170 0.000 1.266 141 W CB -0.347 29.084 29.460 -0.048 0.000 1.150 141 W HN 0.583 8.159 8.180 -1.008 0.000 0.496 142 G N -2.865 105.948 108.800 0.021 0.000 2.432 142 G HA2 -0.225 3.643 3.960 -0.154 0.000 0.219 142 G HA3 -0.225 3.702 3.960 -0.055 0.000 0.219 142 G C 1.473 176.239 174.900 -0.223 0.000 1.135 142 G CA 1.783 46.819 45.100 -0.108 0.000 0.767 142 G HN 0.328 8.664 8.290 0.078 0.001 0.550 143 R N 2.064 122.458 120.500 -0.176 0.000 2.062 143 R HA -0.096 4.145 4.340 -0.165 0.000 0.226 143 R C 2.124 178.357 176.300 -0.111 0.000 1.125 143 R CA 1.316 57.323 56.100 -0.154 0.000 0.966 143 R CB -0.354 29.869 30.300 -0.128 0.000 0.861 143 R HN -0.781 7.263 8.270 -0.169 0.125 0.433 144 I N 0.551 121.056 120.570 -0.107 0.000 2.091 144 I HA -0.517 3.650 4.170 -0.004 0.000 0.239 144 I C 1.752 177.957 176.117 0.147 0.000 1.061 144 I CA 4.903 66.213 61.300 0.016 0.000 1.317 144 I CB -0.256 37.761 38.000 0.030 0.000 1.031 144 I HN 0.433 8.443 8.210 -0.155 0.107 0.401 145 V N 0.156 120.032 119.914 -0.063 0.000 2.324 145 V HA -0.553 3.541 4.120 -0.043 0.000 0.250 145 V C 0.687 176.601 176.094 -0.299 0.000 1.060 145 V CA 3.416 65.603 62.300 -0.187 0.000 1.042 145 V CB -0.595 30.998 31.823 -0.382 0.000 0.650 145 V HN -0.265 7.841 8.190 -0.140 0.000 0.450 146 A N 0.333 122.839 122.820 -0.525 0.000 1.865 146 A HA -0.397 3.333 4.320 -0.984 0.000 0.217 146 A C 1.714 179.293 177.584 -0.007 0.000 1.191 146 A CA 3.219 54.943 52.037 -0.522 0.000 0.623 146 A CB -0.924 17.831 19.000 -0.409 0.000 0.826 146 A HN -0.724 7.047 8.150 -0.493 0.083 0.444 147 F N -0.615 119.308 119.950 -0.044 0.000 2.126 147 F HA -0.433 4.221 4.527 0.211 0.000 0.299 147 F C 1.328 177.159 175.800 0.052 0.000 1.096 147 F CA 2.913 60.945 58.000 0.052 0.000 1.255 147 F CB -0.149 38.820 39.000 -0.053 0.000 0.997 147 F HN -0.302 8.115 8.300 0.194 0.000 0.479 148 F N -0.389 119.187 119.950 -0.623 0.000 2.091 148 F HA -0.524 3.232 4.527 -1.285 0.000 0.299 148 F C 2.383 177.839 175.800 -0.574 0.000 1.103 148 F CA 4.138 61.624 58.000 -0.856 0.000 1.228 148 F CB -0.440 38.173 39.000 -0.646 0.000 0.984 148 F HN 0.079 8.426 8.300 0.078 0.000 0.477 149 E N 0.352 120.484 120.200 -0.112 0.000 2.110 149 E HA -0.298 4.123 4.350 0.118 0.000 0.193 149 E C 2.204 178.812 176.600 0.013 0.000 0.988 149 E CA 2.152 58.545 56.400 -0.013 0.000 0.804 149 E CB -0.827 28.858 29.700 -0.025 0.000 0.745 149 E HN -0.140 8.172 8.360 -0.079 0.000 0.458 150 F N 0.162 120.034 119.950 -0.130 0.000 2.095 150 F HA -0.295 4.204 4.527 -0.047 0.000 0.298 150 F C 2.055 177.833 175.800 -0.037 0.000 1.104 150 F CA 2.045 60.010 58.000 -0.058 0.000 1.232 150 F CB -0.382 38.627 39.000 0.016 0.000 0.987 150 F HN -0.183 8.093 8.300 0.100 0.084 0.475 151 G N -2.551 106.307 108.800 0.096 0.000 2.476 151 G HA2 -0.491 3.507 3.960 0.064 0.000 0.218 151 G HA3 -0.491 3.414 3.960 -0.091 0.000 0.218 151 G C 1.147 176.093 174.900 0.076 0.000 1.164 151 G CA 2.350 47.469 45.100 0.031 0.000 0.768 151 G HN 0.288 8.513 8.290 -0.109 0.000 0.560 152 G N 1.160 110.053 108.800 0.156 0.000 2.418 152 G HA2 -0.293 3.584 3.960 -0.138 0.000 0.217 152 G HA3 -0.293 3.689 3.960 0.036 0.000 0.217 152 G C 1.296 176.187 174.900 -0.015 0.000 1.158 152 G CA 1.870 46.975 45.100 0.007 0.000 0.771 152 G HN -0.585 7.871 8.290 0.276 0.000 0.545 153 V N 2.411 122.364 119.914 0.064 0.000 2.392 153 V HA -0.474 3.663 4.120 0.028 0.000 0.249 153 V C 1.776 177.930 176.094 0.100 0.000 1.059 153 V CA 4.378 66.727 62.300 0.082 0.000 1.051 153 V CB -0.276 31.634 31.823 0.144 0.000 0.658 153 V HN -0.371 7.806 8.190 0.104 0.075 0.455 154 M N 1.076 120.756 119.600 0.134 0.000 2.160 154 M HA -0.320 4.234 4.480 0.123 0.000 0.264 154 M C 1.374 177.675 176.300 0.000 0.000 1.073 154 M CA 4.120 59.481 55.300 0.101 0.000 1.142 154 M CB 0.350 33.026 32.600 0.126 0.000 1.358 154 M HN -0.511 7.778 8.290 0.173 0.104 0.422 155 C N -0.620 118.636 119.300 -0.073 0.000 2.403 155 C HA -0.318 4.023 4.460 -0.197 0.000 0.277 155 C C 2.680 177.560 174.990 -0.183 0.000 1.248 155 C CA 3.027 61.931 59.018 -0.191 0.000 1.762 155 C CB -0.000 27.553 27.740 -0.312 0.000 2.014 155 C HN 0.382 8.581 8.230 -0.052 0.000 0.486 156 V N 1.075 120.905 119.914 -0.139 0.000 2.591 156 V HA -0.383 3.643 4.120 -0.155 0.000 0.249 156 V C 1.716 177.772 176.094 -0.064 0.000 1.053 156 V CA 3.777 66.004 62.300 -0.122 0.000 1.068 156 V CB -0.423 31.330 31.823 -0.118 0.000 0.689 156 V HN 0.008 8.116 8.190 -0.113 0.015 0.462 157 E N 0.483 120.668 120.200 -0.025 0.000 2.086 157 E HA -0.389 3.964 4.350 0.005 0.000 0.200 157 E C 2.530 179.127 176.600 -0.004 0.000 1.012 157 E CA 3.348 59.751 56.400 0.004 0.000 0.812 157 E CB -0.635 29.090 29.700 0.042 0.000 0.743 157 E HN -0.519 7.731 8.360 -0.016 0.101 0.453 158 S N -2.533 113.157 115.700 -0.016 0.000 2.370 158 S HA -0.313 4.157 4.470 0.001 0.000 0.226 158 S C 2.166 176.761 174.600 -0.009 0.000 1.033 158 S CA 3.476 61.667 58.200 -0.015 0.000 1.011 158 S CB -0.175 63.001 63.200 -0.040 0.000 0.852 158 S HN -0.609 7.683 8.310 -0.028 0.001 0.457 159 V N -0.817 119.089 119.914 -0.013 0.000 2.515 159 V HA -0.357 3.795 4.120 0.053 0.000 0.250 159 V C 1.020 177.158 176.094 0.073 0.000 1.058 159 V CA 2.944 65.273 62.300 0.049 0.000 1.064 159 V CB -0.233 31.641 31.823 0.086 0.000 0.675 159 V HN -0.857 7.208 8.190 -0.044 0.099 0.461 160 N N -1.132 117.584 118.700 0.026 0.000 2.061 160 N HA -0.303 4.453 4.740 0.027 0.000 0.193 160 N C 1.364 176.894 175.510 0.032 0.000 1.030 160 N CA 2.825 55.889 53.050 0.023 0.000 0.856 160 N CB 0.097 38.585 38.487 0.002 0.000 1.023 160 N HN -0.403 7.842 8.380 0.002 0.136 0.424 161 R N -2.075 118.438 120.500 0.021 0.000 2.033 161 R HA 0.137 4.486 4.340 0.015 0.000 0.219 161 R C -0.051 176.262 176.300 0.021 0.000 1.223 161 R CA 0.678 56.787 56.100 0.016 0.000 0.971 161 R CB 0.906 31.209 30.300 0.004 0.000 0.855 161 R HN -0.672 7.607 8.270 0.015 0.000 0.452 162 E N -3.040 117.170 120.200 0.016 0.000 2.722 162 E HA 0.069 4.427 4.350 0.013 0.000 0.324 162 E C -1.740 174.861 176.600 0.002 0.000 1.060 162 E CA 0.563 56.969 56.400 0.010 0.000 0.902 162 E CB 0.267 29.971 29.700 0.006 0.000 1.302 162 E HN -0.202 8.166 8.360 0.013 0.000 0.401 163 M N 0.742 120.341 119.600 -0.002 0.000 4.494 163 M HA 0.198 4.668 4.480 -0.016 0.000 0.546 163 M C -0.096 176.180 176.300 -0.039 0.000 2.065 163 M CA -0.138 55.151 55.300 -0.017 0.000 0.552 163 M CB 1.070 33.663 32.600 -0.012 0.000 1.463 163 M HN -0.168 8.060 8.290 0.007 0.066 0.596 164 S N 3.612 119.295 115.700 -0.028 0.000 2.365 164 S HA -0.225 4.212 4.470 -0.054 0.000 0.225 164 S C -0.108 174.436 174.600 -0.092 0.000 1.039 164 S CA 4.504 62.677 58.200 -0.045 0.000 1.033 164 S CB -1.657 61.538 63.200 -0.008 0.000 0.887 164 S HN 0.320 8.621 8.310 -0.014 0.000 0.447 165 P HA -0.220 4.214 4.420 0.022 0.000 0.217 165 P C 1.446 178.686 177.300 -0.100 0.000 1.148 165 P CA 2.590 65.670 63.100 -0.033 0.000 0.834 165 P CB -0.518 31.172 31.700 -0.016 0.000 0.783 166 L N -2.643 118.505 121.223 -0.126 0.000 2.187 166 L HA -0.284 3.949 4.340 -0.178 0.000 0.213 166 L C 1.434 178.124 176.870 -0.301 0.000 1.100 166 L CA 2.775 57.507 54.840 -0.180 0.000 0.765 166 L CB -0.405 41.584 42.059 -0.118 0.000 0.904 166 L HN -0.353 7.678 8.230 -0.094 0.143 0.437 167 V N -3.223 116.481 119.914 -0.350 0.000 2.453 167 V HA -0.475 3.354 4.120 -0.485 0.000 0.252 167 V C 1.313 177.077 176.094 -0.551 0.000 1.068 167 V CA 3.104 65.068 62.300 -0.559 0.000 1.070 167 V CB -1.271 30.016 31.823 -0.893 0.000 0.664 167 V HN 0.288 8.144 8.190 -0.294 0.158 0.461 168 D N 0.681 120.901 120.400 -0.300 0.000 2.097 168 D HA -0.287 4.445 4.640 0.153 0.000 0.197 168 D C 2.347 178.483 176.300 -0.274 0.000 0.984 168 D CA 3.172 57.142 54.000 -0.051 0.000 0.826 168 D CB -1.235 39.639 40.800 0.122 0.000 0.973 168 D HN 0.105 8.195 8.370 -0.238 0.138 0.460 169 N N 0.260 118.689 118.700 -0.452 0.000 2.149 169 N HA -0.224 4.107 4.740 -0.681 0.000 0.188 169 N C 2.320 176.939 175.510 -1.484 0.000 1.019 169 N CA 2.840 55.365 53.050 -0.875 0.000 0.857 169 N CB -0.256 37.734 38.487 -0.828 0.000 0.997 169 N HN -0.800 7.290 8.380 -0.359 0.074 0.426 170 I N -0.308 119.641 120.570 -1.035 0.000 2.142 170 I HA -0.441 3.145 4.170 -0.973 0.000 0.240 170 I C 1.576 177.403 176.117 -0.483 0.000 1.078 170 I CA 4.124 64.959 61.300 -0.775 0.000 1.343 170 I CB -0.691 37.062 38.000 -0.413 0.000 1.046 170 I HN 0.046 7.795 8.210 -0.746 0.013 0.405 171 A N -0.408 122.222 122.820 -0.317 0.000 1.986 171 A HA -0.302 4.013 4.320 -0.009 0.000 0.220 171 A C 2.516 180.068 177.584 -0.052 0.000 1.171 171 A CA 3.190 55.178 52.037 -0.081 0.000 0.640 171 A CB -0.938 18.099 19.000 0.062 0.000 0.811 171 A HN -0.458 7.475 8.150 -0.360 0.000 0.451 172 L N -2.023 119.072 121.223 -0.214 0.000 2.005 172 L HA -0.171 4.175 4.340 0.010 0.000 0.207 172 L C 2.384 179.270 176.870 0.027 0.000 1.072 172 L CA 3.097 57.865 54.840 -0.119 0.000 0.744 172 L CB -0.880 41.041 42.059 -0.230 0.000 0.895 172 L HN -0.524 7.349 8.230 -0.385 0.126 0.433 173 W N -2.684 118.547 121.300 -0.115 0.000 2.363 173 W HA -0.319 4.348 4.660 0.012 0.000 0.296 173 W C 2.548 179.081 176.519 0.023 0.000 1.212 173 W CA 1.988 59.220 57.345 -0.188 0.000 1.260 173 W CB -1.514 27.435 29.460 -0.852 0.000 1.131 173 W HN -0.239 7.538 8.180 -0.671 0.000 0.530 174 M N -1.117 118.603 119.600 0.200 0.000 2.159 174 M HA -0.326 4.599 4.480 0.743 0.000 0.263 174 M C 2.148 178.705 176.300 0.429 0.000 1.063 174 M CA 2.450 58.016 55.300 0.442 0.000 1.110 174 M CB -0.866 31.883 32.600 0.247 0.000 1.374 174 M HN 0.275 8.562 8.290 0.015 0.012 0.411 175 T N -2.265 112.467 114.554 0.296 0.000 2.904 175 T HA -0.338 4.181 4.350 0.282 0.000 0.267 175 T C 2.241 177.086 174.700 0.242 0.000 1.059 175 T CA 4.110 66.368 62.100 0.264 0.000 1.137 175 T CB -0.271 68.731 68.868 0.224 0.000 0.879 175 T HN -0.343 7.934 8.240 0.231 0.102 0.467 176 E N 2.753 123.116 120.200 0.272 0.000 2.028 176 E HA -0.271 4.180 4.350 0.167 0.000 0.191 176 E C 2.245 178.961 176.600 0.194 0.000 0.988 176 E CA 2.804 59.341 56.400 0.227 0.000 0.799 176 E CB -0.431 29.430 29.700 0.267 0.000 0.755 176 E HN -0.570 7.855 8.360 0.306 0.118 0.447 177 Y N -0.414 120.017 120.300 0.220 0.000 2.163 177 Y HA -0.315 4.309 4.550 0.123 0.000 0.288 177 Y C 2.210 178.095 175.900 -0.026 0.000 1.136 177 Y CA 4.129 62.306 58.100 0.129 0.000 1.147 177 Y CB 0.331 38.908 38.460 0.195 0.000 0.987 177 Y HN -0.276 8.371 8.280 0.612 0.000 0.509 178 L N -1.271 119.986 121.223 0.057 0.000 1.990 178 L HA -0.532 3.538 4.340 -0.451 0.000 0.213 178 L C 1.246 178.132 176.870 0.026 0.000 1.072 178 L CA 3.751 58.501 54.840 -0.150 0.000 0.755 178 L CB -0.136 41.894 42.059 -0.048 0.000 0.889 178 L HN 0.262 8.508 8.230 0.201 0.105 0.432 179 N N -3.471 115.309 118.700 0.135 0.000 2.331 179 N HA -0.288 4.623 4.740 0.284 0.000 0.180 179 N C 1.811 177.420 175.510 0.165 0.000 1.019 179 N CA 2.335 55.503 53.050 0.197 0.000 0.881 179 N CB -0.055 38.531 38.487 0.166 0.000 0.972 179 N HN -0.316 8.157 8.380 0.155 0.000 0.435 180 R N -2.509 118.045 120.500 0.089 0.000 2.189 180 R HA -0.164 4.209 4.340 0.054 0.000 0.223 180 R C 1.291 177.638 176.300 0.079 0.000 1.092 180 R CA 2.254 58.377 56.100 0.038 0.000 0.989 180 R CB -0.176 30.065 30.300 -0.098 0.000 0.876 180 R HN -0.098 8.029 8.270 0.084 0.193 0.457 181 H N -2.236 116.803 119.070 -0.052 0.000 2.067 181 H HA 0.159 4.667 4.556 -0.080 0.000 0.220 181 H C 1.080 176.340 175.328 -0.113 0.000 0.883 181 H CA 1.099 57.071 56.048 -0.126 0.000 1.042 181 H CB 1.404 31.005 29.762 -0.269 0.000 1.305 181 H HN -0.187 8.105 8.280 0.072 0.031 0.430 182 L N 0.333 121.274 121.223 -0.470 0.000 1.994 182 L HA -0.343 3.559 4.340 -0.730 0.000 0.208 182 L C 1.791 178.630 176.870 -0.052 0.000 1.071 182 L CA 2.984 57.576 54.840 -0.415 0.000 0.745 182 L CB -1.074 40.826 42.059 -0.266 0.000 0.892 182 L HN 0.057 8.116 8.230 -0.286 0.000 0.431 183 H N -0.595 118.472 119.070 -0.004 0.000 2.400 183 H HA -0.487 4.158 4.556 0.148 0.000 0.295 183 H C 1.580 176.927 175.328 0.032 0.000 1.118 183 H CA 4.294 60.388 56.048 0.076 0.000 1.256 183 H CB -0.387 29.432 29.762 0.095 0.000 1.365 183 H HN -0.166 8.216 8.280 0.169 0.000 0.502 184 T N 1.054 115.484 114.554 -0.206 0.000 2.777 184 T HA -0.413 3.663 4.350 -0.457 0.000 0.266 184 T C 1.887 176.462 174.700 -0.209 0.000 1.040 184 T CA 4.407 66.337 62.100 -0.285 0.000 1.141 184 T CB -0.944 67.824 68.868 -0.167 0.000 0.868 184 T HN 0.030 8.209 8.240 -0.073 0.017 0.444 185 W N 1.533 122.669 121.300 -0.274 0.000 2.418 185 W HA -0.198 4.339 4.660 -0.206 0.000 0.292 185 W C 1.965 178.377 176.519 -0.179 0.000 1.213 185 W CA 3.791 60.977 57.345 -0.266 0.000 1.283 185 W CB 0.127 29.330 29.460 -0.429 0.000 1.119 185 W HN -0.426 7.659 8.180 -0.012 0.088 0.542 186 I N -4.081 116.576 120.570 0.145 0.000 2.233 186 I HA -0.345 4.012 4.170 0.312 0.000 0.243 186 I C 0.785 177.018 176.117 0.193 0.000 1.093 186 I CA 3.226 64.682 61.300 0.261 0.000 1.380 186 I CB -0.083 38.161 38.000 0.407 0.000 1.067 186 I HN 0.166 8.326 8.210 0.112 0.117 0.413 187 Q N -0.778 119.067 119.800 0.076 0.000 2.050 187 Q HA -0.282 4.079 4.340 0.034 0.000 0.202 187 Q C 1.962 177.942 176.000 -0.034 0.000 0.980 187 Q CA 2.316 58.120 55.803 0.001 0.000 0.840 187 Q CB 0.427 29.101 28.738 -0.106 0.000 0.898 187 Q HN 0.058 8.237 8.270 0.048 0.120 0.424 188 D N -1.790 118.546 120.400 -0.106 0.000 2.182 188 D HA -0.216 4.350 4.640 -0.123 0.000 0.201 188 D C 0.894 177.148 176.300 -0.077 0.000 0.986 188 D CA 2.249 56.166 54.000 -0.139 0.000 0.847 188 D CB 0.269 40.909 40.800 -0.266 0.000 0.942 188 D HN -0.279 7.897 8.370 -0.150 0.103 0.467 189 N N -1.130 117.573 118.700 0.005 0.000 2.761 189 N HA 0.121 4.893 4.740 0.054 0.000 0.317 189 N C -0.577 175.057 175.510 0.207 0.000 1.546 189 N CA -1.403 51.708 53.050 0.103 0.000 1.015 189 N CB 0.342 38.924 38.487 0.158 0.000 1.343 189 N HN -0.690 7.574 8.380 0.025 0.130 0.504 190 G N 1.101 109.977 108.800 0.126 0.000 4.492 190 G HA2 -0.280 3.729 3.960 0.081 0.000 0.265 190 G HA3 -0.280 3.787 3.960 0.178 0.000 0.265 190 G C -1.292 173.678 174.900 0.115 0.000 1.702 190 G CA -0.262 44.916 45.100 0.130 0.000 1.266 190 G HN -0.405 7.861 8.290 0.065 0.063 0.643 191 G N -1.521 107.397 108.800 0.196 0.000 2.350 191 G HA2 -0.102 3.940 3.960 0.138 0.000 0.276 191 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.276 191 G C -1.611 173.473 174.900 0.306 0.000 1.313 191 G CA -0.309 44.876 45.100 0.142 0.000 0.903 191 G HN -0.965 7.505 8.290 0.300 0.000 0.490 192 W N 1.082 122.348 121.300 -0.056 0.000 2.342 192 W HA -0.152 4.598 4.660 0.149 0.000 0.297 192 W C 0.948 177.498 176.519 0.053 0.000 1.213 192 W CA 1.566 58.939 57.345 0.046 0.000 1.251 192 W CB -0.310 29.155 29.460 0.008 0.000 1.136 192 W HN 0.183 8.357 8.180 -0.011 0.000 0.526 193 D N -4.723 115.814 120.400 0.229 0.000 2.219 193 D HA -0.283 4.400 4.640 0.071 0.000 0.205 193 D C 1.517 177.822 176.300 0.009 0.000 0.970 193 D CA 2.531 56.587 54.000 0.093 0.000 0.851 193 D CB -1.359 39.486 40.800 0.076 0.000 0.943 193 D HN 0.274 8.753 8.370 0.204 0.013 0.488 194 A N -0.176 122.672 122.820 0.047 0.000 1.908 194 A HA -0.312 4.001 4.320 -0.011 0.000 0.218 194 A C 1.585 179.014 177.584 -0.258 0.000 1.181 194 A CA 2.825 54.848 52.037 -0.023 0.000 0.627 194 A CB -0.691 18.398 19.000 0.147 0.000 0.818 194 A HN -0.410 7.665 8.150 0.125 0.150 0.445 195 F N -1.209 118.420 119.950 -0.536 0.000 2.146 195 F HA -0.252 3.555 4.527 -1.200 0.000 0.298 195 F C 1.017 176.628 175.800 -0.315 0.000 1.096 195 F CA 1.701 59.256 58.000 -0.741 0.000 1.275 195 F CB 0.271 38.892 39.000 -0.632 0.000 1.008 195 F HN -0.827 7.422 8.300 -0.085 0.000 0.480 196 V N -1.955 117.552 119.914 -0.678 0.000 2.490 196 V HA -0.569 2.907 4.120 -1.074 0.000 0.250 196 V C 1.234 177.080 176.094 -0.413 0.000 1.061 196 V CA 3.710 65.609 62.300 -0.669 0.000 1.064 196 V CB -0.248 31.375 31.823 -0.333 0.000 0.670 196 V HN -0.835 7.166 8.190 -0.315 0.000 0.461 197 E N -0.516 119.511 120.200 -0.288 0.000 2.072 197 E HA -0.309 3.938 4.350 -0.172 0.000 0.191 197 E C 3.049 179.505 176.600 -0.240 0.000 0.985 197 E CA 2.669 58.947 56.400 -0.202 0.000 0.801 197 E CB -0.113 29.511 29.700 -0.127 0.000 0.750 197 E HN -0.452 7.731 8.360 -0.263 0.019 0.452 198 L N -0.631 120.412 121.223 -0.299 0.000 2.056 198 L HA -0.229 3.936 4.340 -0.293 0.000 0.207 198 L C 1.675 178.218 176.870 -0.545 0.000 1.078 198 L CA 2.951 57.579 54.840 -0.355 0.000 0.749 198 L CB 0.764 42.632 42.059 -0.318 0.000 0.901 198 L HN -0.703 7.249 8.230 -0.325 0.083 0.433 199 Y N -2.575 117.517 120.300 -0.347 0.000 2.813 199 Y HA 0.111 4.572 4.550 -0.148 0.000 0.378 199 Y C -0.163 175.549 175.900 -0.313 0.000 1.023 199 Y CA -1.359 56.570 58.100 -0.285 0.000 1.567 199 Y CB -0.911 37.422 38.460 -0.212 0.000 1.492 199 Y HN -0.195 7.739 8.280 -0.397 0.107 0.533 200 G N 1.474 110.153 108.800 -0.201 0.000 2.367 200 G HA2 -0.019 3.895 3.960 -0.173 0.000 0.280 200 G HA3 -0.019 3.854 3.960 -0.144 0.000 0.280 200 G C -1.880 172.967 174.900 -0.088 0.000 1.175 200 G CA -1.256 43.753 45.100 -0.152 0.000 1.001 200 G HN -0.671 7.395 8.290 -0.245 0.077 0.437 201 P HA -0.128 4.289 4.420 -0.006 0.000 0.269 201 P C -0.793 176.490 177.300 -0.028 0.000 1.200 201 P CA 0.050 63.133 63.100 -0.029 0.000 0.779 201 P CB 0.862 32.545 31.700 -0.028 0.000 0.841 202 S N 0.969 116.662 115.700 -0.013 0.000 2.973 202 S HA -0.353 4.107 4.470 -0.017 0.000 0.357 202 S C 0.693 175.283 174.600 -0.018 0.000 1.159 202 S CA 1.519 59.711 58.200 -0.013 0.000 1.423 202 S CB -0.623 62.574 63.200 -0.005 0.000 1.115 202 S HN 0.063 8.371 8.310 -0.003 0.000 0.563 203 M N 2.813 122.399 119.600 -0.025 0.000 7.287 203 M HA -0.504 3.961 4.480 -0.026 0.000 0.148 203 M C -0.194 176.089 176.300 -0.028 0.000 0.483 203 M CA 2.119 57.405 55.300 -0.024 0.000 1.306 203 M CB -1.285 31.305 32.600 -0.016 0.000 0.469 203 M HN 0.105 8.377 8.290 -0.029 0.000 0.259 204 R N 0.000 120.486 120.500 -0.024 0.000 2.786 204 R HA 0.000 4.326 4.340 -0.024 0.000 0.208 204 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 204 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 204 R HN 0.000 8.227 8.270 -0.019 0.032 0.535