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 1cur_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTLDTTWKEA TLPQVKAMLE KDTGKVSGDT VTYSGKTVHV VAAAVLPGFP DATA SEQUENCE FPSFEVHDKK NPTLEIPAGA TVDVTFINTN KGFGHSFDIT KKGPPYAVMP DATA SEQUENCE VIDPIVAGTG FSPVPKDGKF GYTDFTWHPT AGTYYYVCQI PGHAATGMFG DATA SEQUENCE KIVVK 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 3.906 3.960 -0.090 0.000 0.244 1 G C 0.000 174.841 174.900 -0.099 0.000 0.946 1 G CA 0.000 45.028 45.100 -0.121 0.000 0.502 2 T N 0.218 114.724 114.554 -0.081 0.000 2.614 2 T HA 0.059 4.382 4.350 -0.046 0.000 0.263 2 T C 0.244 174.882 174.700 -0.103 0.000 1.055 2 T CA 1.427 63.491 62.100 -0.061 0.000 1.162 2 T CB 0.295 69.150 68.868 -0.022 0.000 0.863 2 T HN 0.031 8.226 8.240 -0.075 0.000 0.414 3 L N -0.067 121.069 121.223 -0.144 0.000 2.299 3 L HA 0.126 4.334 4.340 -0.220 0.000 0.268 3 L C -2.050 174.629 176.870 -0.319 0.000 1.012 3 L CA -1.472 53.234 54.840 -0.223 0.000 0.816 3 L CB 1.825 43.750 42.059 -0.222 0.000 1.355 3 L HN -0.767 7.388 8.230 -0.125 0.000 0.457 4 D N -0.038 120.101 120.400 -0.436 0.000 2.401 4 D HA -0.033 4.358 4.640 -0.416 0.000 0.254 4 D C -0.500 175.322 176.300 -0.797 0.000 1.192 4 D CA 1.210 54.895 54.000 -0.524 0.000 0.885 4 D CB 1.280 41.717 40.800 -0.605 0.000 1.147 4 D HN 0.286 8.267 8.370 -0.476 0.103 0.478 5 T N 3.195 117.194 114.554 -0.925 0.000 3.293 5 T HA 0.255 2.615 4.350 -3.315 0.000 0.276 5 T C 0.123 174.040 174.700 -1.304 0.000 1.003 5 T CA -1.221 59.846 62.100 -1.722 0.000 0.916 5 T CB -0.480 67.776 68.868 -1.020 0.000 1.134 5 T HN 0.385 8.251 8.240 -0.624 0.000 0.530 6 T N 7.437 121.590 114.554 -0.669 0.000 4.508 6 T HA 0.038 4.241 4.350 -0.245 0.000 0.232 6 T C -1.347 173.378 174.700 0.043 0.000 1.027 6 T CA 0.874 62.832 62.100 -0.237 0.000 0.999 6 T CB -1.835 66.966 68.868 -0.112 0.000 1.402 6 T HN 0.457 8.632 8.240 -0.603 -0.297 1.003 7 W N 3.031 124.293 121.300 -0.064 0.000 2.238 7 W HA -0.040 4.581 4.660 -0.064 0.000 0.321 7 W C 0.220 176.651 176.519 -0.147 0.000 1.293 7 W CA -1.220 56.080 57.345 -0.074 0.000 1.204 7 W CB 1.205 30.652 29.460 -0.022 0.000 1.167 7 W HN 0.304 8.326 8.180 -0.141 0.073 0.553 8 K N 0.663 121.057 120.400 -0.010 0.000 2.499 8 K HA 0.323 4.647 4.320 0.007 0.000 0.277 8 K C -1.957 174.670 176.600 0.045 0.000 1.025 8 K CA -1.565 54.640 56.287 -0.137 0.000 0.900 8 K CB 4.610 36.756 32.500 -0.590 0.000 1.494 8 K HN 0.646 8.889 8.250 -0.011 0.000 0.442 9 E N -1.964 118.385 120.200 0.249 0.000 2.263 9 E HA 0.649 5.488 4.350 0.525 -0.173 0.268 9 E C -1.285 175.569 176.600 0.424 0.000 0.884 9 E CA -1.007 55.620 56.400 0.378 0.000 0.766 9 E CB 2.388 32.196 29.700 0.180 0.000 1.196 9 E HN 0.209 8.705 8.360 0.227 0.000 0.416 10 A N 4.909 127.938 122.820 0.347 0.000 3.322 10 A HA 0.764 5.168 4.320 0.139 0.000 0.201 10 A C -1.227 176.457 177.584 0.168 0.000 1.668 10 A CA -1.600 50.503 52.037 0.109 0.000 0.861 10 A CB 1.878 20.712 19.000 -0.276 0.000 1.769 10 A HN 1.093 9.380 8.150 0.386 0.094 0.578 11 T N -4.982 109.642 114.554 0.116 0.000 2.838 11 T HA 0.543 5.290 4.350 0.453 -0.126 0.292 11 T C 1.143 175.863 174.700 0.034 0.000 1.113 11 T CA -2.224 60.008 62.100 0.220 0.000 1.008 11 T CB 3.371 72.320 68.868 0.135 0.000 1.259 11 T HN 0.193 8.740 8.240 0.003 -0.306 0.520 12 L N 1.489 122.730 121.223 0.030 0.000 2.011 12 L HA -0.317 3.298 4.340 -1.208 0.000 0.225 12 L C -1.036 175.647 176.870 -0.311 0.000 1.084 12 L CA 5.971 60.581 54.840 -0.384 0.000 0.791 12 L CB -2.061 39.968 42.059 -0.049 0.000 0.898 12 L HN 0.017 8.453 8.230 0.343 0.000 0.440 13 P HA -0.224 4.126 4.420 -0.116 0.000 0.218 13 P C 2.107 179.319 177.300 -0.148 0.000 1.148 13 P CA 2.772 65.800 63.100 -0.119 0.000 0.822 13 P CB -0.698 30.964 31.700 -0.062 0.000 0.784 14 Q N -2.364 117.333 119.800 -0.171 0.000 2.224 14 Q HA -0.215 4.036 4.340 -0.149 0.000 0.203 14 Q C 2.528 178.381 176.000 -0.245 0.000 0.970 14 Q CA 3.096 58.782 55.803 -0.196 0.000 0.865 14 Q CB -0.908 27.691 28.738 -0.232 0.000 0.922 14 Q HN 0.165 8.209 8.270 -0.163 0.128 0.445 15 V N 1.007 120.717 119.914 -0.341 0.000 2.261 15 V HA -0.571 3.379 4.120 -0.283 0.000 0.246 15 V C 1.433 177.397 176.094 -0.216 0.000 1.047 15 V CA 4.585 66.676 62.300 -0.348 0.000 1.015 15 V CB -0.651 30.798 31.823 -0.623 0.000 0.642 15 V HN -0.053 7.746 8.190 -0.407 0.146 0.446 16 K N -0.314 119.969 120.400 -0.196 0.000 2.044 16 K HA -0.414 3.852 4.320 -0.090 0.000 0.210 16 K C 2.457 179.006 176.600 -0.085 0.000 1.049 16 K CA 3.482 59.701 56.287 -0.113 0.000 0.927 16 K CB -0.407 32.037 32.500 -0.093 0.000 0.713 16 K HN -0.555 7.548 8.250 -0.244 0.000 0.443 17 A N -1.009 121.756 122.820 -0.092 0.000 1.849 17 A HA -0.339 3.951 4.320 -0.050 0.000 0.217 17 A C 2.348 179.902 177.584 -0.051 0.000 1.202 17 A CA 3.025 55.022 52.037 -0.066 0.000 0.629 17 A CB -0.860 18.097 19.000 -0.072 0.000 0.834 17 A HN 0.130 8.211 8.150 -0.114 0.000 0.447 18 M N -2.117 117.443 119.600 -0.066 0.000 2.080 18 M HA -0.439 4.065 4.480 0.040 0.000 0.260 18 M C 2.290 178.563 176.300 -0.046 0.000 1.068 18 M CA 3.796 59.079 55.300 -0.027 0.000 1.109 18 M CB 0.134 32.702 32.600 -0.053 0.000 1.342 18 M HN -0.152 7.964 8.290 -0.107 0.110 0.405 19 L N -5.338 115.848 121.223 -0.061 0.000 2.081 19 L HA -0.379 3.932 4.340 -0.048 0.000 0.212 19 L C 1.945 178.787 176.870 -0.046 0.000 1.080 19 L CA 2.056 56.870 54.840 -0.043 0.000 0.754 19 L CB -0.208 41.841 42.059 -0.016 0.000 0.893 19 L HN 0.093 8.276 8.230 -0.078 0.000 0.433 20 E N -3.195 116.984 120.200 -0.035 0.000 2.046 20 E HA -0.197 4.138 4.350 -0.025 0.000 0.190 20 E C 1.678 178.261 176.600 -0.028 0.000 0.982 20 E CA 1.176 57.559 56.400 -0.028 0.000 0.800 20 E CB -0.065 29.623 29.700 -0.021 0.000 0.756 20 E HN -0.437 7.767 8.360 -0.037 0.134 0.449 21 K N 1.299 121.697 120.400 -0.003 0.000 2.737 21 K HA -0.027 4.310 4.320 0.028 0.000 0.251 21 K C -1.915 174.749 176.600 0.107 0.000 1.280 21 K CA -0.206 56.110 56.287 0.049 0.000 1.219 21 K CB -1.551 30.988 32.500 0.066 0.000 1.587 21 K HN -0.239 7.925 8.250 -0.006 0.083 0.279 22 D N -0.540 119.849 120.400 -0.017 0.000 2.787 22 D HA 0.331 4.973 4.640 0.002 0.000 0.246 22 D C 0.190 176.435 176.300 -0.092 0.000 1.150 22 D CA -1.228 52.712 54.000 -0.099 0.000 0.864 22 D CB 3.263 43.828 40.800 -0.392 0.000 1.481 22 D HN -0.129 8.131 8.370 -0.052 0.078 0.509 23 T N 1.654 116.232 114.554 0.041 0.000 3.244 23 T HA 0.113 4.439 4.350 -0.041 0.000 0.254 23 T C -0.057 174.483 174.700 -0.267 0.000 1.024 23 T CA -0.500 61.603 62.100 0.006 0.000 0.920 23 T CB -0.189 68.767 68.868 0.147 0.000 1.042 23 T HN -0.043 8.321 8.240 0.205 0.000 0.572 24 G N 2.000 110.414 108.800 -0.644 0.000 2.475 24 G HA2 0.143 3.234 3.960 -1.658 0.000 0.322 24 G HA3 0.143 3.462 3.960 -1.158 -0.053 0.322 24 G C -1.807 172.909 174.900 -0.307 0.000 1.044 24 G CA -0.856 43.594 45.100 -1.083 0.000 1.047 24 G HN 0.073 8.307 8.290 -0.492 -0.239 0.436 25 K N 4.983 125.229 120.400 -0.255 0.000 2.168 25 K HA 0.061 4.344 4.320 -0.062 0.000 0.258 25 K C -1.111 175.444 176.600 -0.074 0.000 1.010 25 K CA -0.419 55.804 56.287 -0.105 0.000 0.929 25 K CB 2.171 34.621 32.500 -0.084 0.000 0.998 25 K HN 0.631 8.595 8.250 -0.335 0.085 0.479 26 V N 2.577 122.468 119.914 -0.039 0.000 2.299 26 V HA 0.073 4.164 4.120 -0.048 0.000 0.255 26 V C 0.005 176.084 176.094 -0.026 0.000 1.100 26 V CA -0.163 62.117 62.300 -0.035 0.000 0.938 26 V CB -0.225 31.584 31.823 -0.024 0.000 1.139 26 V HN 0.372 8.545 8.190 -0.028 0.000 0.490 27 S N 9.118 124.803 115.700 -0.024 0.000 4.120 27 S HA -0.004 4.461 4.470 -0.008 0.000 0.215 27 S C 0.701 175.298 174.600 -0.005 0.000 1.347 27 S CA -1.425 56.770 58.200 -0.010 0.000 0.889 27 S CB -2.370 60.829 63.200 -0.001 0.000 1.585 27 S HN 0.022 8.313 8.310 -0.031 0.000 0.447 28 G N 5.535 114.331 108.800 -0.007 0.000 3.099 28 G HA2 -0.609 3.348 3.960 -0.005 0.000 0.331 28 G HA3 -0.609 3.352 3.960 0.001 0.000 0.331 28 G C 0.305 175.202 174.900 -0.006 0.000 1.216 28 G CA 2.045 47.143 45.100 -0.004 0.000 0.977 28 G HN 0.393 8.613 8.290 -0.010 0.064 0.600 29 D N 4.713 125.113 120.400 -0.000 0.000 2.216 29 D HA 0.084 4.721 4.640 -0.006 0.000 0.208 29 D C 0.647 176.944 176.300 -0.005 0.000 0.960 29 D CA 1.704 55.704 54.000 -0.001 0.000 0.861 29 D CB 0.615 41.421 40.800 0.010 0.000 0.985 29 D HN -0.063 8.310 8.370 0.005 0.000 0.493 30 T N 1.638 116.194 114.554 0.003 0.000 2.847 30 T HA 0.094 4.452 4.350 0.013 0.000 0.279 30 T C -0.159 174.537 174.700 -0.007 0.000 0.984 30 T CA 0.432 62.538 62.100 0.011 0.000 0.988 30 T CB 1.422 70.309 68.868 0.031 0.000 1.040 30 T HN -0.331 7.913 8.240 0.007 0.000 0.528 31 V N 3.118 123.034 119.914 0.003 0.000 2.581 31 V HA 0.504 4.744 4.120 -0.059 -0.155 0.303 31 V C -1.100 174.996 176.094 0.003 0.000 1.041 31 V CA -1.324 60.960 62.300 -0.026 0.000 0.907 31 V CB 2.398 34.198 31.823 -0.038 0.000 0.994 31 V HN 0.755 8.967 8.190 0.036 0.000 0.442 32 T N 8.379 122.885 114.554 -0.080 0.000 2.890 32 T HA 0.448 5.008 4.350 0.065 -0.172 0.295 32 T C -0.926 173.669 174.700 -0.175 0.000 0.993 32 T CA -0.439 61.638 62.100 -0.037 0.000 0.979 32 T CB 1.643 70.503 68.868 -0.014 0.000 0.967 32 T HN 0.877 8.924 8.240 -0.146 0.105 0.441 33 Y N 8.044 128.369 120.300 0.041 0.000 2.299 33 Y HA 0.447 5.225 4.550 0.024 -0.214 0.335 33 Y C 0.373 176.279 175.900 0.010 0.000 1.287 33 Y CA 0.243 58.356 58.100 0.023 0.000 1.424 33 Y CB 1.710 40.176 38.460 0.010 0.000 1.326 33 Y HN 0.958 9.400 8.280 0.270 0.000 0.567 34 S N -1.580 114.187 115.700 0.111 0.000 2.570 34 S HA 0.185 4.691 4.470 0.060 0.000 0.270 34 S C -1.151 173.488 174.600 0.065 0.000 1.149 34 S CA -0.741 57.496 58.200 0.060 0.000 0.837 34 S CB 2.629 65.837 63.200 0.013 0.000 1.124 34 S HN 0.090 8.491 8.310 0.152 0.000 0.465 35 G N 0.094 108.918 108.800 0.039 0.000 2.814 35 G HA2 -0.210 3.760 3.960 0.017 0.000 0.677 35 G HA3 -0.210 3.767 3.960 0.029 0.000 0.677 35 G C -0.993 173.923 174.900 0.026 0.000 1.429 35 G CA -0.433 44.684 45.100 0.028 0.000 0.868 35 G HN -0.211 8.098 8.290 0.030 0.000 0.553 36 K N -1.480 118.927 120.400 0.012 0.000 2.365 36 K HA -0.187 4.133 4.320 -0.000 0.000 0.199 36 K C 0.075 176.671 176.600 -0.007 0.000 1.045 36 K CA 1.336 57.625 56.287 0.002 0.000 0.962 36 K CB 0.232 32.733 32.500 0.001 0.000 0.759 36 K HN 0.117 8.372 8.250 0.008 0.000 0.469 37 T N -1.241 113.314 114.554 0.002 0.000 3.151 37 T HA 0.188 4.518 4.350 -0.033 0.000 0.332 37 T C -0.909 173.812 174.700 0.034 0.000 1.245 37 T CA -1.519 60.579 62.100 -0.004 0.000 1.019 37 T CB -1.013 67.849 68.868 -0.011 0.000 1.109 37 T HN -0.662 7.555 8.240 0.012 0.030 0.621 38 V N 8.274 128.178 119.914 -0.017 0.000 2.149 38 V HA -0.088 4.104 4.120 0.121 0.000 0.245 38 V C -1.720 174.278 176.094 -0.159 0.000 1.349 38 V CA -0.521 61.747 62.300 -0.053 0.000 1.289 38 V CB -1.786 29.959 31.823 -0.131 0.000 1.401 38 V HN 0.723 8.874 8.190 -0.065 0.000 0.501 39 H N 8.226 127.218 119.070 -0.130 0.000 3.014 39 H HA 0.191 4.764 4.556 -0.221 -0.149 0.266 39 H C -0.696 174.516 175.328 -0.194 0.000 1.455 39 H CA -1.913 54.041 56.048 -0.157 0.000 1.402 39 H CB -0.383 29.341 29.762 -0.064 0.000 1.626 39 H HN -0.249 8.114 8.280 0.194 0.032 0.520 40 V N 9.055 128.620 119.914 -0.583 0.000 2.364 40 V HA -0.197 3.582 4.120 -0.568 0.000 0.252 40 V C -1.050 174.787 176.094 -0.428 0.000 1.075 40 V CA 0.534 62.469 62.300 -0.608 0.000 1.033 40 V CB -0.854 30.552 31.823 -0.695 0.000 1.116 40 V HN 0.798 8.586 8.190 -0.505 0.100 0.488 41 V N 10.148 129.876 119.914 -0.311 0.000 2.372 41 V HA 0.254 4.405 4.120 -0.267 -0.192 0.261 41 V C -1.663 174.449 176.094 0.031 0.000 1.055 41 V CA 0.056 62.223 62.300 -0.222 0.000 0.930 41 V CB -0.590 31.072 31.823 -0.269 0.000 1.031 41 V HN 0.733 9.203 8.190 -0.184 -0.390 0.479 42 A N 7.117 129.979 122.820 0.070 0.000 2.430 42 A HA 0.927 5.446 4.320 0.162 -0.102 0.300 42 A C -2.549 175.156 177.584 0.203 0.000 1.124 42 A CA -2.456 49.687 52.037 0.176 0.000 0.766 42 A CB 4.380 23.530 19.000 0.250 0.000 1.328 42 A HN 0.875 9.049 8.150 0.039 0.000 0.424 43 A N -2.543 120.372 122.820 0.158 0.000 2.593 43 A HA 0.369 4.756 4.320 0.085 -0.015 0.290 43 A C -2.823 174.822 177.584 0.102 0.000 1.126 43 A CA -0.852 51.229 52.037 0.072 0.000 0.695 43 A CB 3.883 22.834 19.000 -0.082 0.000 1.290 43 A HN 0.865 8.994 8.150 0.138 0.104 0.414 44 A N -0.485 122.343 122.820 0.014 0.000 2.411 44 A HA 0.448 4.779 4.320 0.018 0.000 0.285 44 A C -1.299 176.179 177.584 -0.176 0.000 1.129 44 A CA -1.165 50.845 52.037 -0.046 0.000 0.736 44 A CB 2.520 21.506 19.000 -0.023 0.000 1.186 44 A HN -0.196 7.930 8.150 -0.040 0.000 0.445 45 V N 2.268 122.019 119.914 -0.272 0.000 5.771 45 V HA -0.482 3.539 4.120 -0.238 -0.044 0.180 45 V C -1.439 174.580 176.094 -0.126 0.000 0.710 45 V CA 1.247 63.368 62.300 -0.298 0.000 0.522 45 V CB -2.823 28.594 31.823 -0.676 0.000 0.231 45 V HN 0.639 8.669 8.190 -0.267 0.000 0.424 46 L N 3.938 125.125 121.223 -0.060 0.000 2.397 46 L HA 0.202 4.577 4.340 0.058 0.000 0.271 46 L C -0.967 176.020 176.870 0.194 0.000 1.148 46 L CA -2.046 52.844 54.840 0.083 0.000 0.825 46 L CB 0.258 42.382 42.059 0.109 0.000 1.117 46 L HN 0.367 8.877 8.230 -0.199 -0.399 0.456 47 P HA -0.246 4.235 4.420 0.101 0.000 0.258 47 P C -0.348 177.046 177.300 0.156 0.000 1.214 47 P CA 1.147 64.322 63.100 0.124 0.000 0.872 47 P CB -1.015 30.733 31.700 0.080 0.000 0.890 48 G N 2.766 111.645 108.800 0.132 0.000 3.288 48 G HA2 -0.229 3.737 3.960 0.011 0.000 0.195 48 G HA3 -0.229 3.741 3.960 0.017 0.000 0.195 48 G C -0.884 174.003 174.900 -0.021 0.000 1.093 48 G CA -0.188 44.936 45.100 0.040 0.000 0.852 48 G HN -0.091 8.275 8.290 0.127 0.000 0.453 49 F N 4.661 124.602 119.950 -0.014 0.000 2.467 49 F HA 0.241 4.755 4.527 -0.021 0.000 0.362 49 F C -1.533 174.224 175.800 -0.073 0.000 1.090 49 F CA -2.042 55.936 58.000 -0.038 0.000 1.202 49 F CB 0.312 39.283 39.000 -0.048 0.000 1.113 49 F HN -0.037 8.452 8.300 0.493 0.106 0.541 50 P HA 0.034 4.524 4.420 0.116 0.000 0.276 50 P C -1.029 176.293 177.300 0.036 0.000 1.252 50 P CA -0.849 62.305 63.100 0.091 0.000 0.802 50 P CB 0.723 32.480 31.700 0.095 0.000 1.035 51 F N -0.756 119.213 119.950 0.031 0.000 2.485 51 F HA -0.016 4.469 4.527 -0.070 0.000 0.327 51 F C -0.035 175.730 175.800 -0.057 0.000 1.203 51 F CA -0.214 57.763 58.000 -0.039 0.000 1.295 51 F CB -0.334 38.640 39.000 -0.042 0.000 1.191 51 F HN 0.027 8.583 8.300 0.426 0.000 0.588 52 P HA 0.256 4.792 4.420 0.193 0.000 0.291 52 P C -2.103 175.080 177.300 -0.195 0.000 1.388 52 P CA -0.306 62.806 63.100 0.018 0.000 1.061 52 P CB 0.899 32.581 31.700 -0.030 0.000 1.534 53 S N 0.207 115.806 115.700 -0.169 0.000 2.601 53 S HA -0.024 4.234 4.470 -0.310 0.026 0.271 53 S C -0.222 174.265 174.600 -0.189 0.000 1.305 53 S CA -0.781 57.287 58.200 -0.219 0.000 1.022 53 S CB 0.735 63.852 63.200 -0.138 0.000 0.940 53 S HN -0.547 7.709 8.310 -0.090 0.000 0.525 54 F N 0.923 120.719 119.950 -0.257 0.000 2.443 54 F HA -0.037 4.379 4.527 -0.186 0.000 0.353 54 F C 0.694 176.407 175.800 -0.146 0.000 1.101 54 F CA 0.547 58.433 58.000 -0.189 0.000 1.226 54 F CB 0.941 39.839 39.000 -0.170 0.000 1.140 54 F HN 0.272 8.497 8.300 -0.125 0.000 0.557 55 E N 1.795 122.038 120.200 0.073 0.000 2.259 55 E HA 0.076 4.401 4.350 -0.042 0.000 0.281 55 E C -0.905 175.704 176.600 0.016 0.000 1.027 55 E CA -0.048 56.324 56.400 -0.046 0.000 0.838 55 E CB 1.197 30.731 29.700 -0.276 0.000 1.066 55 E HN 0.817 9.143 8.360 0.117 0.104 0.401 56 V N 5.508 125.419 119.914 -0.005 0.000 2.315 56 V HA 0.343 4.556 4.120 0.155 0.000 0.265 56 V C -0.211 175.777 176.094 -0.178 0.000 1.019 56 V CA -2.084 60.236 62.300 0.033 0.000 0.824 56 V CB -0.101 31.763 31.823 0.068 0.000 1.072 56 V HN 0.725 8.772 8.190 -0.045 0.117 0.448 57 H N 3.656 122.734 119.070 0.013 0.000 1.455 57 H HA -0.483 4.068 4.556 -0.009 0.000 0.090 57 H C -0.429 174.916 175.328 0.030 0.000 0.566 57 H CA 3.065 59.117 56.048 0.008 0.000 1.901 57 H CB -1.718 28.047 29.762 0.004 0.000 2.257 57 H HN 0.417 8.785 8.280 0.145 0.000 0.961 58 D N 1.400 121.588 120.400 -0.354 0.000 2.289 58 D HA -0.006 4.628 4.640 -0.009 0.000 0.207 58 D C -0.051 176.169 176.300 -0.134 0.000 0.966 58 D CA 1.122 55.027 54.000 -0.159 0.000 0.868 58 D CB 1.142 41.852 40.800 -0.149 0.000 0.943 58 D HN -0.012 7.542 8.370 -1.307 0.032 0.514 59 K N -2.053 118.225 120.400 -0.203 0.000 2.197 59 K HA 0.313 4.604 4.320 -0.049 0.000 0.247 59 K C -1.866 174.697 176.600 -0.062 0.000 1.077 59 K CA -2.183 54.041 56.287 -0.104 0.000 0.882 59 K CB 4.087 36.514 32.500 -0.123 0.000 1.396 59 K HN -0.076 7.810 8.250 -0.357 0.150 0.482 60 K N 0.480 120.857 120.400 -0.038 0.000 2.579 60 K HA 0.298 4.716 4.320 -0.024 -0.112 0.225 60 K C -1.074 175.479 176.600 -0.079 0.000 0.992 60 K CA -1.280 54.988 56.287 -0.031 0.000 1.018 60 K CB -0.067 32.437 32.500 0.007 0.000 1.249 60 K HN 0.290 8.516 8.250 -0.040 0.000 0.489 61 N N 2.676 121.325 118.700 -0.085 0.000 2.725 61 N HA -0.254 4.438 4.740 -0.080 0.000 0.280 61 N C -0.679 174.730 175.510 -0.169 0.000 1.017 61 N CA 0.665 53.625 53.050 -0.150 0.000 0.813 61 N CB -0.808 37.511 38.487 -0.281 0.000 0.931 61 N HN 0.429 8.784 8.380 -0.043 0.000 0.570 62 P HA -0.046 4.355 4.420 -0.033 0.000 0.213 62 P C -0.842 176.466 177.300 0.013 0.000 1.170 62 P CA 1.518 64.600 63.100 -0.031 0.000 0.889 62 P CB 0.752 32.444 31.700 -0.013 0.000 0.782 63 T N -4.422 110.154 114.554 0.037 0.000 3.041 63 T HA 0.007 4.418 4.350 0.102 0.000 0.359 63 T C -2.286 172.482 174.700 0.114 0.000 1.846 63 T CA 0.810 62.965 62.100 0.093 0.000 1.066 63 T CB 2.308 71.247 68.868 0.118 0.000 1.774 63 T HN -0.807 7.449 8.240 0.026 0.000 0.509 64 L N 3.198 124.519 121.223 0.162 0.000 2.325 64 L HA 0.636 5.292 4.340 0.225 -0.181 0.281 64 L C -1.593 175.388 176.870 0.185 0.000 1.004 64 L CA -0.659 54.313 54.840 0.219 0.000 0.823 64 L CB 2.416 44.651 42.059 0.293 0.000 1.236 64 L HN 0.982 9.309 8.230 0.163 0.000 0.415 65 E N 3.237 123.541 120.200 0.174 0.000 2.216 65 E HA 0.592 5.153 4.350 0.115 -0.142 0.279 65 E C -1.053 175.654 176.600 0.178 0.000 0.997 65 E CA -1.781 54.700 56.400 0.136 0.000 0.817 65 E CB 1.837 31.590 29.700 0.088 0.000 1.096 65 E HN 0.727 9.085 8.360 0.177 0.108 0.393 66 I N 2.750 123.399 120.570 0.131 0.000 2.582 66 I HA 0.428 4.700 4.170 0.170 0.000 0.292 66 I C -2.744 173.409 176.117 0.060 0.000 1.066 66 I CA -3.663 57.705 61.300 0.113 0.000 1.053 66 I CB 4.133 42.176 38.000 0.072 0.000 1.241 66 I HN 0.977 9.249 8.210 0.103 0.000 0.421 67 P HA 0.277 4.880 4.420 0.022 -0.170 0.280 67 P C 0.374 177.667 177.300 -0.011 0.000 1.300 67 P CA -0.641 62.472 63.100 0.021 0.000 0.785 67 P CB -0.570 31.146 31.700 0.026 0.000 0.874 68 A N 7.655 130.466 122.820 -0.015 0.000 1.927 68 A HA -0.375 3.910 4.320 -0.059 0.000 0.220 68 A C 0.877 178.432 177.584 -0.048 0.000 1.185 68 A CA 2.896 54.911 52.037 -0.037 0.000 0.639 68 A CB -0.332 18.657 19.000 -0.018 0.000 0.820 68 A HN 0.657 8.691 8.150 -0.001 0.115 0.451 69 G N -4.268 104.515 108.800 -0.028 0.000 2.679 69 G HA2 -0.122 3.824 3.960 -0.024 0.000 0.212 69 G HA3 -0.122 3.829 3.960 -0.015 0.000 0.212 69 G C -0.990 173.899 174.900 -0.017 0.000 1.137 69 G CA -0.474 44.613 45.100 -0.022 0.000 0.787 69 G HN 0.234 8.493 8.290 -0.017 0.020 0.534 70 A N 0.409 123.209 122.820 -0.033 0.000 2.257 70 A HA 0.483 4.796 4.320 -0.011 0.000 0.289 70 A C -1.181 176.364 177.584 -0.065 0.000 1.095 70 A CA -0.673 51.343 52.037 -0.035 0.000 0.836 70 A CB 0.905 19.883 19.000 -0.037 0.000 1.111 70 A HN -0.314 7.637 8.150 -0.043 0.173 0.497 71 T N 1.455 115.965 114.554 -0.073 0.000 2.771 71 T HA 0.112 4.225 4.350 -0.396 0.000 0.291 71 T C -0.746 173.793 174.700 -0.267 0.000 0.954 71 T CA 0.934 62.901 62.100 -0.221 0.000 1.045 71 T CB 0.602 69.418 68.868 -0.086 0.000 0.917 71 T HN 0.509 8.613 8.240 -0.047 0.108 0.484 72 V N 8.513 128.201 119.914 -0.377 0.000 2.465 72 V HA 0.151 4.271 4.120 -0.274 -0.165 0.279 72 V C -1.593 174.329 176.094 -0.286 0.000 1.045 72 V CA 0.078 62.198 62.300 -0.299 0.000 0.938 72 V CB 0.923 32.600 31.823 -0.243 0.000 0.986 72 V HN 0.970 8.832 8.190 -0.547 0.000 0.467 73 D N 8.760 128.993 120.400 -0.278 0.000 2.469 73 D HA 0.434 5.056 4.640 -0.308 -0.166 0.251 73 D C -1.450 174.597 176.300 -0.421 0.000 1.173 73 D CA -0.593 53.249 54.000 -0.263 0.000 0.882 73 D CB 3.227 43.984 40.800 -0.073 0.000 1.129 73 D HN 0.825 8.926 8.370 -0.279 0.102 0.549 74 V N 7.055 126.470 119.914 -0.832 0.000 2.408 74 V HA 0.052 3.786 4.120 -0.888 -0.146 0.267 74 V C -0.811 174.880 176.094 -0.672 0.000 1.047 74 V CA -0.165 61.456 62.300 -1.132 0.000 0.937 74 V CB 0.215 30.627 31.823 -2.353 0.000 0.999 74 V HN 1.035 8.641 8.190 -0.973 0.000 0.472 75 T N 11.687 126.019 114.554 -0.369 0.000 2.929 75 T HA 0.427 5.111 4.350 0.079 -0.286 0.331 75 T C -0.910 173.834 174.700 0.073 0.000 1.120 75 T CA -0.212 61.858 62.100 -0.050 0.000 0.973 75 T CB -0.095 68.768 68.868 -0.008 0.000 1.036 75 T HN 0.942 8.793 8.240 -0.458 0.115 0.502 76 F N 7.318 127.244 119.950 -0.040 0.000 2.410 76 F HA 0.196 4.878 4.527 0.024 -0.141 0.334 76 F C -0.202 175.691 175.800 0.156 0.000 1.134 76 F CA 0.025 58.062 58.000 0.062 0.000 1.227 76 F CB 1.892 40.988 39.000 0.160 0.000 1.194 76 F HN 0.801 9.333 8.300 0.385 0.000 0.571 77 I N 1.931 122.555 120.570 0.090 0.000 2.905 77 I HA 0.169 4.613 4.170 0.136 -0.192 0.297 77 I C -1.645 174.437 176.117 -0.058 0.000 1.358 77 I CA -1.199 60.142 61.300 0.070 0.000 0.975 77 I CB 0.684 38.736 38.000 0.087 0.000 1.857 77 I HN 0.611 8.792 8.210 0.128 0.106 0.612 78 N N 4.619 123.130 118.700 -0.314 0.000 2.401 78 N HA -0.013 4.633 4.740 -0.157 0.000 0.255 78 N C -1.225 174.232 175.510 -0.089 0.000 1.110 78 N CA -0.287 52.594 53.050 -0.281 0.000 0.949 78 N CB 0.881 39.053 38.487 -0.525 0.000 1.110 78 N HN -0.431 7.739 8.380 -0.350 0.000 0.490 79 T N 6.011 120.557 114.554 -0.013 0.000 3.697 79 T HA 0.075 4.364 4.350 -0.101 0.000 0.260 79 T C -1.821 172.857 174.700 -0.037 0.000 0.998 79 T CA -0.706 61.348 62.100 -0.077 0.000 1.128 79 T CB 0.227 68.966 68.868 -0.215 0.000 1.082 79 T HN 0.003 8.252 8.240 0.015 0.000 0.541 80 N N 3.412 122.150 118.700 0.065 0.000 2.405 80 N HA -0.067 4.835 4.740 0.073 -0.118 0.260 80 N C -0.249 175.296 175.510 0.058 0.000 1.152 80 N CA 0.196 53.316 53.050 0.115 0.000 0.948 80 N CB 0.861 39.545 38.487 0.327 0.000 1.111 80 N HN -0.199 8.581 8.380 0.111 -0.334 0.485 81 K N 6.728 127.145 120.400 0.027 0.000 2.408 81 K HA -0.219 4.073 4.320 -0.046 0.000 0.231 81 K C -0.499 176.102 176.600 0.000 0.000 1.261 81 K CA 0.950 57.230 56.287 -0.011 0.000 1.193 81 K CB -1.787 30.698 32.500 -0.025 0.000 1.431 81 K HN 0.576 8.844 8.250 0.030 0.000 0.243 82 G N -0.105 108.680 108.800 -0.025 0.000 4.399 82 G HA2 0.011 3.862 3.960 -0.183 0.000 0.159 82 G HA3 0.011 3.884 3.960 -0.146 0.000 0.159 82 G C -1.396 173.380 174.900 -0.207 0.000 1.458 82 G CA 0.659 45.672 45.100 -0.145 0.000 0.942 82 G HN 0.199 8.421 8.290 -0.013 0.060 0.306 83 F N 3.228 123.113 119.950 -0.108 0.000 2.405 83 F HA 0.135 4.554 4.527 -0.181 0.000 0.355 83 F C 0.113 175.717 175.800 -0.327 0.000 1.121 83 F CA -0.712 57.132 58.000 -0.261 0.000 1.112 83 F CB 1.036 39.810 39.000 -0.375 0.000 1.126 83 F HN 0.321 9.164 8.300 0.247 -0.394 0.481 84 G N 4.707 113.513 108.800 0.009 0.000 2.924 84 G HA2 -0.143 3.891 3.960 -0.023 0.000 0.273 84 G HA3 -0.143 3.825 3.960 0.029 0.010 0.273 84 G C -0.706 174.338 174.900 0.241 0.000 0.734 84 G CA -0.462 44.662 45.100 0.039 0.000 2.065 84 G HN 0.581 8.874 8.290 0.004 0.000 0.580 85 H N 3.222 122.477 119.070 0.307 0.000 2.972 85 H HA -0.134 4.719 4.556 0.495 0.000 0.343 85 H C 0.006 175.691 175.328 0.594 0.000 1.054 85 H CA 1.204 57.529 56.048 0.460 0.000 1.412 85 H CB 0.417 30.448 29.762 0.449 0.000 1.385 85 H HN -0.015 8.286 8.280 0.109 0.044 0.600 86 S N 0.553 116.726 115.700 0.789 0.000 2.681 86 S HA 0.118 4.964 4.470 0.627 0.000 0.299 86 S C -1.249 173.768 174.600 0.696 0.000 1.113 86 S CA -1.269 57.283 58.200 0.586 0.000 1.013 86 S CB 1.955 65.173 63.200 0.030 0.000 1.076 86 S HN -0.140 8.622 8.310 0.753 0.000 0.534 87 F N 1.813 121.815 119.950 0.088 0.000 2.513 87 F HA 0.245 4.865 4.527 0.155 0.000 0.358 87 F C -2.587 173.141 175.800 -0.121 0.000 1.118 87 F CA -0.807 57.074 58.000 -0.199 0.000 1.037 87 F CB 2.611 40.963 39.000 -1.080 0.000 1.276 87 F HN 0.781 9.266 8.300 0.308 0.000 0.446 88 D N 9.019 129.558 120.400 0.233 0.000 2.440 88 D HA 0.382 4.998 4.640 -0.040 0.000 0.239 88 D C -1.382 174.967 176.300 0.081 0.000 1.084 88 D CA -0.413 53.629 54.000 0.069 0.000 0.843 88 D CB 2.597 43.407 40.800 0.017 0.000 1.097 88 D HN 0.820 9.240 8.370 0.267 0.110 0.531 89 I N 5.143 125.683 120.570 -0.050 0.000 2.331 89 I HA 0.246 4.560 4.170 0.008 -0.139 0.292 89 I C -0.899 175.107 176.117 -0.186 0.000 0.998 89 I CA -0.231 60.963 61.300 -0.177 0.000 1.267 89 I CB 0.372 38.002 38.000 -0.616 0.000 1.386 89 I HN 0.899 8.912 8.210 -0.149 0.107 0.476 90 T N 6.666 121.230 114.554 0.017 0.000 2.641 90 T HA 0.383 4.801 4.350 0.115 0.000 0.278 90 T C -1.429 173.514 174.700 0.403 0.000 1.295 90 T CA -1.428 60.764 62.100 0.154 0.000 1.102 90 T CB 1.513 70.452 68.868 0.117 0.000 1.820 90 T HN 0.820 9.133 8.240 0.122 0.000 0.444 91 K N 1.335 121.963 120.400 0.379 0.000 3.784 91 K HA 0.310 5.048 4.320 0.696 0.000 0.226 91 K C 1.295 178.076 176.600 0.301 0.000 1.180 91 K CA 0.512 57.070 56.287 0.451 0.000 1.557 91 K CB 0.988 33.677 32.500 0.314 0.000 2.225 91 K HN 0.464 8.873 8.250 0.266 0.000 0.479 92 K N -3.632 116.839 120.400 0.119 0.000 10.392 92 K HA -0.420 3.881 4.320 -0.031 0.000 0.519 92 K C 0.243 176.672 176.600 -0.285 0.000 0.376 92 K CA 1.530 57.800 56.287 -0.028 0.000 1.951 92 K CB -0.929 31.605 32.500 0.057 0.000 0.744 92 K HN 0.218 8.542 8.250 0.123 0.000 1.160 93 G N -1.015 107.410 108.800 -0.624 0.000 2.829 93 G HA2 -0.299 2.113 3.960 -2.581 0.000 0.628 93 G HA3 -0.299 3.031 3.960 -1.050 0.000 0.628 93 G C -3.065 171.015 174.900 -1.367 0.000 1.412 93 G CA -0.751 43.538 45.100 -1.350 0.000 0.864 93 G HN -0.249 7.783 8.290 -0.332 0.059 0.544 94 P HA 0.291 3.457 4.420 -2.219 -0.078 0.278 94 P C -1.644 175.228 177.300 -0.714 0.000 1.238 94 P CA -1.451 60.851 63.100 -1.329 0.000 0.794 94 P CB -0.567 30.664 31.700 -0.781 0.000 0.955 95 P HA 0.208 4.229 4.420 -0.665 0.000 0.280 95 P C -1.545 175.345 177.300 -0.684 0.000 1.244 95 P CA -0.503 62.246 63.100 -0.584 0.000 0.784 95 P CB 1.178 32.708 31.700 -0.283 0.000 0.913 96 Y N 1.010 121.150 120.300 -0.267 0.000 2.336 96 Y HA -0.029 4.408 4.550 -0.187 0.000 0.331 96 Y C 0.882 176.719 175.900 -0.106 0.000 1.211 96 Y CA -0.255 57.729 58.100 -0.192 0.000 1.346 96 Y CB 0.444 38.786 38.460 -0.196 0.000 1.271 96 Y HN -0.117 7.771 8.280 -0.653 0.000 0.538 97 A N 1.401 124.250 122.820 0.047 0.000 2.388 97 A HA 0.025 4.340 4.320 -0.008 0.000 0.257 97 A C 0.612 178.227 177.584 0.052 0.000 1.095 97 A CA -0.355 51.697 52.037 0.024 0.000 0.791 97 A CB 0.905 19.915 19.000 0.017 0.000 1.029 97 A HN -0.098 8.095 8.150 0.072 0.000 0.489 98 V N 2.629 122.563 119.914 0.033 0.000 2.343 98 V HA -0.378 3.773 4.120 0.051 0.000 0.247 98 V C 0.720 176.837 176.094 0.038 0.000 1.051 98 V CA 3.333 65.656 62.300 0.038 0.000 1.036 98 V CB 0.140 31.978 31.823 0.024 0.000 0.654 98 V HN 0.362 8.561 8.190 0.016 0.000 0.451 99 M N -0.368 119.250 119.600 0.031 0.000 2.200 99 M HA 0.182 4.679 4.480 0.029 0.000 0.355 99 M C -1.637 174.691 176.300 0.047 0.000 1.283 99 M CA -1.986 53.333 55.300 0.032 0.000 1.124 99 M CB -0.276 32.338 32.600 0.024 0.000 1.625 99 M HN -0.477 7.827 8.290 0.024 0.000 0.463 100 P HA 0.086 4.592 4.420 0.087 -0.034 0.260 100 P C -1.666 175.681 177.300 0.078 0.000 1.651 100 P CA -0.745 62.404 63.100 0.082 0.000 1.139 100 P CB -1.151 30.615 31.700 0.109 0.000 1.756 101 V N 5.079 125.033 119.914 0.066 0.000 2.397 101 V HA -0.122 4.029 4.120 0.051 0.000 0.262 101 V C 0.089 176.221 176.094 0.064 0.000 1.047 101 V CA -0.191 62.143 62.300 0.056 0.000 1.003 101 V CB -0.660 31.187 31.823 0.040 0.000 1.037 101 V HN 0.035 8.232 8.190 0.064 0.031 0.480 102 I N 4.481 125.089 120.570 0.063 0.000 2.382 102 I HA 0.000 4.206 4.170 0.060 0.000 0.297 102 I C -0.789 175.356 176.117 0.047 0.000 1.172 102 I CA -1.177 60.158 61.300 0.057 0.000 1.825 102 I CB -1.987 36.048 38.000 0.059 0.000 1.509 102 I HN -0.246 8.003 8.210 0.064 0.000 0.842 103 D N 7.289 127.720 120.400 0.052 0.000 2.400 103 D HA -0.002 4.664 4.640 0.044 0.000 0.238 103 D C -1.542 174.788 176.300 0.050 0.000 1.157 103 D CA -0.083 53.947 54.000 0.051 0.000 0.889 103 D CB 0.176 41.013 40.800 0.061 0.000 1.199 103 D HN -0.313 8.035 8.370 0.060 0.058 0.436 104 P HA -0.195 4.244 4.420 0.032 0.000 0.245 104 P C -1.076 176.248 177.300 0.040 0.000 1.123 104 P CA 0.821 63.948 63.100 0.045 0.000 0.853 104 P CB -0.448 31.287 31.700 0.058 0.000 0.786 105 I N 5.270 125.843 120.570 0.004 0.000 2.496 105 I HA -0.190 3.962 4.170 -0.029 0.000 0.285 105 I C 0.381 176.460 176.117 -0.064 0.000 1.080 105 I CA -0.795 60.481 61.300 -0.040 0.000 1.404 105 I CB -0.725 37.231 38.000 -0.072 0.000 1.403 105 I HN 0.115 8.325 8.210 0.000 0.000 0.539 106 V N 9.652 129.494 119.914 -0.120 0.000 2.355 106 V HA -0.168 3.932 4.120 -0.034 0.000 0.224 106 V C -0.477 175.461 176.094 -0.259 0.000 1.073 106 V CA 1.423 63.635 62.300 -0.146 0.000 1.059 106 V CB 0.413 32.122 31.823 -0.189 0.000 0.678 106 V HN 0.691 8.787 8.190 -0.157 0.000 0.479 107 A N -0.812 121.686 122.820 -0.537 0.000 2.295 107 A HA 0.220 4.334 4.320 -0.343 0.000 0.318 107 A C -1.625 175.687 177.584 -0.454 0.000 1.134 107 A CA -0.235 51.502 52.037 -0.501 0.000 0.827 107 A CB 1.618 20.227 19.000 -0.652 0.000 1.136 107 A HN -0.639 7.082 8.150 -0.715 0.000 0.493 108 G N -1.956 106.506 108.800 -0.563 0.000 2.466 108 G HA2 0.332 4.162 3.960 -0.472 0.000 0.291 108 G HA3 0.332 4.099 3.960 -0.322 0.000 0.291 108 G C -2.516 171.975 174.900 -0.682 0.000 1.460 108 G CA 0.385 45.169 45.100 -0.527 0.000 0.791 108 G HN -0.161 7.743 8.290 -0.642 0.000 0.505 109 T N -0.901 113.388 114.554 -0.442 0.000 2.812 109 T HA 0.638 5.002 4.350 -0.324 -0.208 0.282 109 T C 1.256 175.943 174.700 -0.021 0.000 0.990 109 T CA -2.437 59.555 62.100 -0.181 0.000 0.960 109 T CB 1.716 70.662 68.868 0.130 0.000 0.948 109 T HN 0.148 8.262 8.240 -0.271 -0.036 0.438 110 G N 5.026 113.870 108.800 0.073 0.000 3.401 110 G HA2 0.004 3.656 3.960 -0.514 0.000 0.251 110 G HA3 0.004 4.005 3.960 0.068 0.000 0.251 110 G C -1.527 173.494 174.900 0.200 0.000 0.960 110 G CA -0.755 44.307 45.100 -0.063 0.000 1.900 110 G HN -0.099 8.205 8.290 0.024 0.000 0.645 111 F N -1.820 118.359 119.950 0.382 0.000 2.173 111 F HA -0.466 4.400 4.527 0.209 -0.214 0.477 111 F C -0.658 174.949 175.800 -0.323 0.000 1.237 111 F CA -0.006 58.081 58.000 0.144 0.000 1.543 111 F CB -2.075 36.984 39.000 0.099 0.000 2.432 111 F HN -0.447 7.623 8.300 -0.240 0.086 0.736 112 S N 2.808 118.288 115.700 -0.366 0.000 2.600 112 S HA 0.266 3.110 4.470 -2.711 0.000 0.265 112 S C -1.201 172.989 174.600 -0.683 0.000 1.325 112 S CA -0.907 56.643 58.200 -1.083 0.000 1.002 112 S CB 0.138 63.047 63.200 -0.484 0.000 0.921 112 S HN 0.320 8.578 8.310 0.083 0.102 0.554 113 P HA -0.101 4.102 4.420 -0.362 0.000 0.271 113 P C -1.024 176.148 177.300 -0.214 0.000 1.238 113 P CA -0.049 62.820 63.100 -0.385 0.000 0.794 113 P CB 0.340 31.866 31.700 -0.290 0.000 0.959 114 V N -0.003 119.822 119.914 -0.150 0.000 2.305 114 V HA 0.211 4.271 4.120 -0.101 0.000 0.275 114 V C -1.543 174.489 176.094 -0.103 0.000 1.020 114 V CA -2.292 59.942 62.300 -0.110 0.000 0.811 114 V CB -0.141 31.624 31.823 -0.097 0.000 1.031 114 V HN 0.182 8.285 8.190 -0.145 0.000 0.439 115 P HA 0.055 4.423 4.420 -0.086 0.000 0.286 115 P C -1.554 175.677 177.300 -0.116 0.000 1.293 115 P CA -0.470 62.559 63.100 -0.118 0.000 0.770 115 P CB 0.518 32.113 31.700 -0.176 0.000 1.206 116 K N -2.405 117.931 120.400 -0.105 0.000 2.531 116 K HA 0.219 4.489 4.320 -0.084 0.000 0.265 116 K C -0.542 175.990 176.600 -0.114 0.000 1.045 116 K CA -2.033 54.202 56.287 -0.088 0.000 1.040 116 K CB 1.228 33.697 32.500 -0.053 0.000 1.436 116 K HN -0.091 8.100 8.250 -0.099 0.000 0.571 117 D N -2.012 118.343 120.400 -0.074 0.000 2.400 117 D HA -0.291 4.296 4.640 -0.088 0.000 0.238 117 D C 1.488 177.761 176.300 -0.046 0.000 1.157 117 D CA 1.685 55.648 54.000 -0.062 0.000 0.889 117 D CB 0.314 41.101 40.800 -0.022 0.000 1.199 117 D HN 0.068 8.407 8.370 -0.051 0.000 0.436 118 G N 1.893 110.687 108.800 -0.009 0.000 3.078 118 G HA2 -0.491 3.555 3.960 0.143 0.000 0.227 118 G HA3 -0.491 3.508 3.960 0.065 0.000 0.227 118 G C -0.494 174.480 174.900 0.124 0.000 1.306 118 G CA 0.801 45.948 45.100 0.079 0.000 0.841 118 G HN 0.434 8.721 8.290 -0.005 0.000 0.530 119 K N 2.656 123.059 120.400 0.005 0.000 2.126 119 K HA 0.244 4.810 4.320 0.178 -0.139 0.257 119 K C -1.525 174.967 176.600 -0.179 0.000 1.007 119 K CA -0.006 56.304 56.287 0.039 0.000 0.928 119 K CB 0.953 33.466 32.500 0.021 0.000 1.013 119 K HN -0.273 7.856 8.250 -0.040 0.098 0.473 120 F N -0.244 119.726 119.950 0.034 0.000 2.659 120 F HA 0.164 4.701 4.527 0.017 0.000 0.342 120 F C -0.178 175.679 175.800 0.095 0.000 1.168 120 F CA -1.195 56.823 58.000 0.030 0.000 1.003 120 F CB 3.241 42.234 39.000 -0.012 0.000 1.267 120 F HN 0.606 8.957 8.300 0.264 0.108 0.463 121 G N 4.439 113.313 108.800 0.125 0.000 2.299 121 G HA2 0.050 4.269 3.960 0.167 0.000 0.256 121 G HA3 0.050 4.082 3.960 0.001 -0.072 0.256 121 G C -2.200 172.842 174.900 0.238 0.000 1.259 121 G CA 0.491 45.668 45.100 0.129 0.000 0.943 121 G HN 0.772 9.055 8.290 -0.013 0.000 0.479 122 Y N 1.848 122.188 120.300 0.066 0.000 2.634 122 Y HA 0.862 5.568 4.550 0.042 -0.131 0.340 122 Y C -2.335 173.671 175.900 0.177 0.000 1.058 122 Y CA -3.535 54.622 58.100 0.095 0.000 1.081 122 Y CB 3.156 41.683 38.460 0.111 0.000 1.295 122 Y HN 0.712 9.086 8.280 0.358 0.120 0.487 123 T N 1.917 116.629 114.554 0.263 0.000 3.237 123 T HA 0.392 4.988 4.350 0.098 -0.187 0.319 123 T C -1.689 173.176 174.700 0.274 0.000 1.037 123 T CA -0.136 62.128 62.100 0.273 0.000 1.048 123 T CB 2.619 71.836 68.868 0.582 0.000 1.081 123 T HN 0.073 8.549 8.240 0.394 0.000 0.455 124 D N 8.251 128.739 120.400 0.147 0.000 2.443 124 D HA 0.595 5.460 4.640 0.088 -0.173 0.221 124 D C -0.417 175.966 176.300 0.138 0.000 1.097 124 D CA -0.884 53.186 54.000 0.117 0.000 0.865 124 D CB 0.647 41.505 40.800 0.098 0.000 1.034 124 D HN -0.034 8.365 8.370 0.049 0.000 0.511 125 F N 2.143 122.038 119.950 -0.091 0.000 2.522 125 F HA 0.417 4.879 4.527 -0.108 0.000 0.324 125 F C -2.193 173.528 175.800 -0.132 0.000 1.077 125 F CA -2.230 55.693 58.000 -0.129 0.000 0.944 125 F CB 2.499 41.394 39.000 -0.176 0.000 1.175 125 F HN 0.621 8.854 8.300 -0.112 0.000 0.468 126 T N 3.117 117.748 114.554 0.129 0.000 2.929 126 T HA 0.453 4.875 4.350 -0.128 -0.149 0.284 126 T C -1.373 173.411 174.700 0.139 0.000 1.014 126 T CA 0.082 62.183 62.100 0.002 0.000 1.051 126 T CB 1.645 70.502 68.868 -0.019 0.000 1.028 126 T HN 0.330 8.684 8.240 0.190 0.000 0.485 127 W N 4.551 125.695 121.300 -0.260 0.000 3.296 127 W HA 0.200 4.794 4.660 -0.109 0.000 0.314 127 W C -3.091 173.154 176.519 -0.455 0.000 1.238 127 W CA -1.405 55.805 57.345 -0.225 0.000 1.193 127 W CB 3.788 33.159 29.460 -0.148 0.000 1.383 127 W HN 0.831 8.818 8.180 -0.162 0.097 0.545 128 H N 6.113 124.949 119.070 -0.390 0.000 2.638 128 H HA 0.530 4.805 4.556 -0.469 0.000 0.317 128 H C -1.390 173.355 175.328 -0.971 0.000 1.006 128 H CA -2.621 53.114 56.048 -0.521 0.000 1.222 128 H CB 0.899 30.536 29.762 -0.208 0.000 1.419 128 H HN 0.101 8.314 8.280 -0.111 0.000 0.489 129 P HA 0.213 3.700 4.420 -1.554 0.000 0.302 129 P C -1.371 175.766 177.300 -0.272 0.000 1.307 129 P CA -0.811 61.603 63.100 -1.143 0.000 0.754 129 P CB 0.902 31.878 31.700 -1.208 0.000 1.298 130 T N -5.554 109.033 114.554 0.056 0.000 2.916 130 T HA 0.114 4.476 4.350 0.021 0.000 0.305 130 T C -1.012 173.740 174.700 0.087 0.000 1.119 130 T CA -1.898 60.262 62.100 0.100 0.000 1.008 130 T CB 1.733 70.705 68.868 0.173 0.000 1.129 130 T HN -0.258 8.141 8.240 0.265 0.000 0.480 131 A N 1.564 124.397 122.820 0.021 0.000 2.466 131 A HA -0.079 4.415 4.320 0.016 -0.164 0.238 131 A C 0.316 177.883 177.584 -0.028 0.000 1.074 131 A CA 0.519 52.558 52.037 0.004 0.000 0.774 131 A CB 0.779 19.778 19.000 -0.003 0.000 1.015 131 A HN 0.077 8.234 8.150 0.012 0.000 0.498 132 G N 3.404 112.188 108.800 -0.027 0.000 2.541 132 G HA2 -0.183 3.757 3.960 -0.032 0.000 0.208 132 G HA3 -0.183 3.717 3.960 -0.100 0.000 0.208 132 G C -2.351 172.518 174.900 -0.051 0.000 1.191 132 G CA -0.161 44.904 45.100 -0.058 0.000 1.217 132 G HN 0.766 8.951 8.290 -0.000 0.105 0.566 133 T N 3.891 118.372 114.554 -0.121 0.000 2.952 133 T HA 0.905 5.422 4.350 -0.026 -0.183 0.305 133 T C -1.870 172.747 174.700 -0.139 0.000 1.064 133 T CA -0.300 61.740 62.100 -0.101 0.000 1.008 133 T CB 3.058 71.862 68.868 -0.106 0.000 1.078 133 T HN -0.181 7.940 8.240 -0.198 0.000 0.459 134 Y N 1.870 122.125 120.300 -0.075 0.000 2.698 134 Y HA 0.151 4.803 4.550 0.170 0.000 0.332 134 Y C -1.550 174.210 175.900 -0.233 0.000 1.119 134 Y CA -0.770 57.356 58.100 0.044 0.000 1.109 134 Y CB 4.678 43.298 38.460 0.267 0.000 1.308 134 Y HN 0.896 9.117 8.280 0.084 0.110 0.499 135 Y N -5.019 115.521 120.300 0.401 0.000 2.534 135 Y HA 0.653 5.546 4.550 0.320 -0.152 0.345 135 Y C -1.506 174.540 175.900 0.244 0.000 1.031 135 Y CA -1.806 56.479 58.100 0.307 0.000 1.022 135 Y CB 3.984 42.636 38.460 0.320 0.000 1.292 135 Y HN 0.980 9.502 8.280 0.586 0.109 0.459 136 Y N -1.402 118.974 120.300 0.127 0.000 2.468 136 Y HA 1.008 5.732 4.550 -0.019 -0.185 0.342 136 Y C -2.095 173.783 175.900 -0.036 0.000 1.021 136 Y CA -2.940 55.117 58.100 -0.072 0.000 1.079 136 Y CB 3.147 41.374 38.460 -0.388 0.000 1.226 136 Y HN 0.983 9.318 8.280 0.272 0.108 0.460 137 V N -4.846 115.153 119.914 0.141 0.000 3.049 137 V HA 0.560 4.839 4.120 0.021 -0.146 0.309 137 V C -1.949 174.295 176.094 0.249 0.000 1.148 137 V CA -3.392 58.961 62.300 0.088 0.000 0.990 137 V CB 3.669 35.481 31.823 -0.018 0.000 1.039 137 V HN 0.796 8.999 8.190 0.204 0.110 0.430 138 C N 3.675 123.082 119.300 0.180 0.000 2.225 138 C HA 0.302 5.124 4.460 0.398 -0.123 0.328 138 C C 1.117 176.234 174.990 0.211 0.000 1.187 138 C CA -1.678 57.502 59.018 0.269 0.000 1.665 138 C CB -0.730 27.104 27.740 0.157 0.000 2.253 138 C HN 0.216 8.421 8.230 -0.043 0.000 0.497 139 Q N 10.150 130.089 119.800 0.231 0.000 2.294 139 Q HA 0.038 4.478 4.340 0.167 0.000 0.222 139 Q C -0.422 175.781 176.000 0.338 0.000 0.903 139 Q CA -0.531 55.413 55.803 0.235 0.000 0.966 139 Q CB -1.418 27.426 28.738 0.176 0.000 1.091 139 Q HN 0.286 8.898 8.270 0.192 -0.227 0.438 140 I N 1.822 122.514 120.570 0.203 0.000 2.440 140 I HA 0.217 4.376 4.170 -0.017 0.000 0.294 140 I C -1.989 174.044 176.117 -0.140 0.000 0.995 140 I CA -2.747 58.505 61.300 -0.080 0.000 1.306 140 I CB 0.447 38.163 38.000 -0.474 0.000 1.407 140 I HN -0.286 7.914 8.210 0.160 0.106 0.501 141 P HA -0.310 4.244 4.420 0.008 -0.129 0.263 141 P C 0.923 178.220 177.300 -0.006 0.000 1.175 141 P CA 1.022 64.101 63.100 -0.036 0.000 0.761 141 P CB 0.036 31.724 31.700 -0.020 0.000 0.794 142 G N 4.182 113.016 108.800 0.056 0.000 2.779 142 G HA2 -0.566 3.436 3.960 0.071 0.000 0.230 142 G HA3 -0.566 3.456 3.960 0.103 0.000 0.230 142 G C 0.781 175.767 174.900 0.143 0.000 1.243 142 G CA 1.428 46.585 45.100 0.095 0.000 0.769 142 G HN 1.027 9.231 8.290 0.048 0.115 0.516 143 H N 4.061 123.093 119.070 -0.064 0.000 2.267 143 H HA -0.484 4.003 4.556 -0.114 0.000 0.291 143 H C 2.067 177.332 175.328 -0.105 0.000 1.094 143 H CA 2.956 58.939 56.048 -0.108 0.000 1.227 143 H CB 0.048 29.734 29.762 -0.126 0.000 1.351 143 H HN -0.073 8.259 8.280 0.275 0.113 0.483 144 A N -3.081 119.782 122.820 0.071 0.000 1.865 144 A HA -0.271 4.186 4.320 -0.099 -0.197 0.217 144 A C 0.169 177.829 177.584 0.126 0.000 1.191 144 A CA 2.509 54.553 52.037 0.012 0.000 0.623 144 A CB -0.501 18.521 19.000 0.038 0.000 0.826 144 A HN -0.197 8.022 8.150 0.115 0.000 0.444 145 A N -3.465 119.447 122.820 0.154 0.000 1.933 145 A HA -0.222 4.302 4.320 0.218 -0.073 0.218 145 A C 2.057 179.731 177.584 0.150 0.000 1.175 145 A CA 2.192 54.326 52.037 0.160 0.000 0.628 145 A CB -0.030 19.023 19.000 0.089 0.000 0.814 145 A HN 0.193 8.416 8.150 0.123 0.000 0.444 146 T N -5.067 109.550 114.554 0.106 0.000 2.942 146 T HA -0.167 4.230 4.350 0.078 0.000 0.265 146 T C 1.288 176.042 174.700 0.090 0.000 1.062 146 T CA 1.920 64.065 62.100 0.074 0.000 1.139 146 T CB 0.810 69.693 68.868 0.025 0.000 0.883 146 T HN -0.060 8.219 8.240 0.089 0.014 0.468 147 G N -0.203 108.647 108.800 0.084 0.000 3.976 147 G HA2 0.018 4.121 3.960 0.238 0.000 0.178 147 G HA3 0.018 3.948 3.960 -0.050 0.000 0.178 147 G C -1.608 173.160 174.900 -0.219 0.000 0.859 147 G CA 0.545 45.666 45.100 0.034 0.000 0.895 147 G HN -0.217 8.111 8.290 0.063 0.000 0.390 148 M N 3.127 122.508 119.600 -0.365 0.000 3.011 148 M HA 0.269 4.365 4.480 -0.733 -0.056 0.292 148 M C -2.210 173.666 176.300 -0.708 0.000 1.440 148 M CA 0.591 55.383 55.300 -0.848 0.000 1.552 148 M CB -1.956 29.775 32.600 -1.448 0.000 1.187 148 M HN -0.184 7.937 8.290 -0.282 0.000 0.520 149 F N -1.723 117.950 119.950 -0.461 0.000 2.692 149 F HA 1.011 5.365 4.527 -0.500 -0.127 0.320 149 F C -1.760 173.676 175.800 -0.607 0.000 1.123 149 F CA -2.402 55.252 58.000 -0.577 0.000 0.961 149 F CB 3.561 41.948 39.000 -1.022 0.000 1.383 149 F HN -0.028 7.722 8.300 -0.850 0.040 0.483 150 G N -2.236 106.173 108.800 -0.652 0.000 2.734 150 G HA2 0.266 4.051 3.960 -0.291 0.000 0.293 150 G HA3 0.266 3.854 3.960 -0.831 -0.127 0.293 150 G C -2.249 172.726 174.900 0.125 0.000 1.422 150 G CA 0.093 44.922 45.100 -0.451 0.000 1.177 150 G HN 0.521 8.505 8.290 -0.510 0.000 0.565 151 K N 5.953 126.535 120.400 0.302 0.000 2.322 151 K HA 0.071 4.427 4.320 0.060 0.000 0.283 151 K C -1.125 175.533 176.600 0.097 0.000 1.042 151 K CA 0.274 56.665 56.287 0.174 0.000 0.958 151 K CB 0.772 33.403 32.500 0.218 0.000 0.984 151 K HN 0.305 8.712 8.250 0.262 0.000 0.473 152 I N 5.894 126.483 120.570 0.031 0.000 2.371 152 I HA 0.355 4.795 4.170 0.188 -0.157 0.282 152 I C -1.119 175.052 176.117 0.091 0.000 1.031 152 I CA -1.079 60.316 61.300 0.157 0.000 1.180 152 I CB 0.565 38.750 38.000 0.308 0.000 1.336 152 I HN 0.905 8.902 8.210 -0.173 0.109 0.467 153 V N 10.164 130.124 119.914 0.077 0.000 2.389 153 V HA 0.024 4.264 4.120 0.023 -0.106 0.264 153 V C -1.278 174.867 176.094 0.084 0.000 1.049 153 V CA -0.315 62.018 62.300 0.056 0.000 0.932 153 V CB -0.229 31.622 31.823 0.046 0.000 1.011 153 V HN 1.067 9.318 8.190 0.101 0.000 0.475 154 V N 9.405 129.373 119.914 0.090 0.000 2.284 154 V HA 0.220 4.523 4.120 0.059 -0.147 0.260 154 V C -0.989 175.126 176.094 0.035 0.000 1.084 154 V CA -0.605 61.737 62.300 0.070 0.000 0.894 154 V CB -2.030 29.855 31.823 0.105 0.000 1.119 154 V HN 0.835 8.967 8.190 0.083 0.107 0.484 155 K N 0.000 120.418 120.400 0.030 0.000 2.780 155 K HA 0.000 4.327 4.320 0.012 0.000 0.191 155 K CA 0.000 56.298 56.287 0.019 0.000 0.838 155 K CB 0.000 32.512 32.500 0.019 0.000 1.064 155 K HN 0.000 8.273 8.250 0.038 0.000 0.543