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 1nyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDLVGPGcAE YAAANPTGPA SVQGMSQDPV AVAASNNPEL TTLTAALSGQ DATA SEQUENCE LNPQVNLVDT LNSGQYTVFA PTNAAFSKLP ASTIDELKTN SSLLTSILTY DATA SEQUENCE HVVAGQTSPA NVVGTRQTLQ GASVTVTGQG NSLKVGNADV VcGGVSTANA DATA SEQUENCE TVYMIDSVLM PPA 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N 0.135 120.535 120.400 0.000 0.000 2.645 2 D HA 0.092 4.734 4.640 0.003 0.000 0.228 2 D C 0.033 176.330 176.300 -0.004 0.000 1.148 2 D CA -0.690 53.311 54.000 0.002 0.000 0.860 2 D CB 1.179 41.982 40.800 0.005 0.000 1.548 2 D HN -0.040 8.330 8.370 0.000 0.000 0.460 3 L N -1.092 120.127 121.223 -0.006 0.000 2.600 3 L HA 0.109 4.429 4.340 -0.033 0.000 0.221 3 L C 0.081 176.942 176.870 -0.015 0.000 1.197 3 L CA -0.895 53.930 54.840 -0.024 0.000 0.838 3 L CB 0.305 42.343 42.059 -0.036 0.000 1.474 3 L HN 0.033 8.264 8.230 0.002 0.000 0.514 4 V N -4.855 115.043 119.914 -0.027 0.000 2.680 4 V HA 0.454 4.577 4.120 0.006 0.000 0.309 4 V C -1.692 174.398 176.094 -0.006 0.000 1.052 4 V CA -1.692 60.606 62.300 -0.002 0.000 0.908 4 V CB 1.922 33.758 31.823 0.023 0.000 1.001 4 V HN -0.035 8.120 8.190 -0.059 0.000 0.431 5 G N 2.335 111.141 108.800 0.010 0.000 2.576 5 G HA2 -0.187 3.785 3.960 0.021 0.000 0.686 5 G HA3 -0.187 3.918 3.960 -0.006 -0.149 0.686 5 G C -2.467 172.438 174.900 0.009 0.000 1.242 5 G CA -0.623 44.482 45.100 0.009 0.000 0.819 5 G HN 0.250 8.550 8.290 0.017 0.000 0.655 6 P HA 0.044 4.477 4.420 0.022 0.000 0.214 6 P C 1.522 178.838 177.300 0.027 0.000 1.167 6 P CA 1.107 64.220 63.100 0.021 0.000 0.882 6 P CB 0.740 32.453 31.700 0.022 0.000 0.777 7 G N -0.565 108.248 108.800 0.021 0.000 2.513 7 G HA2 -0.392 3.604 3.960 0.060 0.000 0.219 7 G HA3 -0.392 3.574 3.960 0.010 0.000 0.219 7 G C 1.091 176.031 174.900 0.068 0.000 1.160 7 G CA 2.116 47.238 45.100 0.037 0.000 0.767 7 G HN -0.146 8.151 8.290 0.012 0.000 0.571 8 c N 1.047 119.652 118.600 0.008 0.000 2.396 8 c HA -0.404 4.178 4.570 0.020 0.000 0.279 8 c C 1.945 176.107 174.090 0.120 0.000 1.229 8 c CA 2.460 58.813 56.329 0.040 0.000 1.801 8 c CB -2.635 39.865 42.510 -0.017 0.000 2.050 8 c HN -0.375 7.841 8.230 -0.031 -0.004 0.491 9 A N -0.284 122.583 122.820 0.079 0.000 1.821 9 A HA -0.249 4.107 4.320 0.058 0.000 0.215 9 A C 1.937 179.570 177.584 0.082 0.000 1.214 9 A CA 3.112 55.189 52.037 0.067 0.000 0.608 9 A CB -1.007 18.018 19.000 0.043 0.000 0.862 9 A HN 0.466 8.481 8.150 0.055 0.168 0.448 10 E N -0.910 119.338 120.200 0.081 0.000 2.070 10 E HA -0.346 4.032 4.350 0.046 0.000 0.197 10 E C 2.170 178.830 176.600 0.100 0.000 1.004 10 E CA 2.647 59.091 56.400 0.073 0.000 0.805 10 E CB -0.187 29.553 29.700 0.067 0.000 0.744 10 E HN -0.391 8.012 8.360 0.072 0.000 0.451 11 Y N -0.035 120.265 120.300 -0.001 0.000 1.967 11 Y HA -0.595 3.954 4.550 -0.001 0.000 0.260 11 Y C 1.556 177.451 175.900 -0.007 0.000 1.181 11 Y CA 3.276 61.373 58.100 -0.004 0.000 1.097 11 Y CB -0.472 37.983 38.460 -0.008 0.000 0.934 11 Y HN 0.654 8.960 8.280 0.254 0.126 0.492 12 A N -2.340 120.482 122.820 0.003 0.000 1.884 12 A HA -0.448 3.890 4.320 -0.222 -0.151 0.219 12 A C 0.630 178.147 177.584 -0.112 0.000 1.197 12 A CA 2.581 54.559 52.037 -0.099 0.000 0.637 12 A CB -0.625 18.381 19.000 0.010 0.000 0.827 12 A HN -0.658 7.615 8.150 0.204 0.000 0.450 13 A N -2.951 119.841 122.820 -0.047 0.000 1.971 13 A HA -0.280 4.018 4.320 -0.037 0.000 0.222 13 A C 1.460 179.003 177.584 -0.070 0.000 1.182 13 A CA 2.304 54.316 52.037 -0.041 0.000 0.649 13 A CB -0.125 18.868 19.000 -0.011 0.000 0.818 13 A HN -0.509 7.580 8.150 -0.006 0.058 0.458 14 A N -2.648 120.110 122.820 -0.103 0.000 1.878 14 A HA -0.012 4.261 4.320 -0.079 0.000 0.213 14 A C 0.744 178.215 177.584 -0.188 0.000 1.192 14 A CA 1.090 53.055 52.037 -0.120 0.000 0.619 14 A CB 1.103 20.045 19.000 -0.096 0.000 0.837 14 A HN -0.178 7.782 8.150 -0.104 0.128 0.446 15 N N -2.203 116.295 118.700 -0.337 0.000 2.841 15 N HA 0.477 5.078 4.740 -0.231 0.000 0.257 15 N C -1.576 173.742 175.510 -0.320 0.000 1.396 15 N CA -1.829 51.001 53.050 -0.367 0.000 0.823 15 N CB 0.860 39.006 38.487 -0.569 0.000 1.162 15 N HN 0.245 8.174 8.380 -0.441 0.187 0.503 16 P HA -0.019 4.331 4.420 -0.104 0.008 0.220 16 P C -0.611 176.640 177.300 -0.082 0.000 1.152 16 P CA 1.091 64.127 63.100 -0.108 0.000 0.812 16 P CB 0.558 32.215 31.700 -0.071 0.000 0.792 17 T N -5.408 109.095 114.554 -0.085 0.000 2.804 17 T HA 0.142 4.464 4.350 -0.046 0.000 0.290 17 T C -1.250 173.413 174.700 -0.061 0.000 1.099 17 T CA -1.613 60.453 62.100 -0.058 0.000 1.011 17 T CB 3.149 71.992 68.868 -0.042 0.000 1.291 17 T HN -0.625 7.556 8.240 -0.098 0.000 0.523 18 G N -1.436 107.340 108.800 -0.040 0.000 2.483 18 G HA2 -0.168 3.776 3.960 -0.027 0.000 0.521 18 G HA3 -0.168 3.766 3.960 -0.042 0.000 0.521 18 G C -1.752 173.136 174.900 -0.021 0.000 1.278 18 G CA -0.532 44.548 45.100 -0.033 0.000 0.965 18 G HN -0.262 8.010 8.290 -0.031 0.000 0.504 19 P HA -0.039 4.381 4.420 -0.000 0.000 0.231 19 P C -1.222 176.086 177.300 0.013 0.000 1.168 19 P CA 1.256 64.355 63.100 -0.002 0.000 0.779 19 P CB 0.230 31.929 31.700 -0.003 0.000 0.844 20 A N -3.717 119.106 122.820 0.006 0.000 2.411 20 A HA 0.149 4.516 4.320 0.079 0.000 0.251 20 A C -1.232 176.390 177.584 0.064 0.000 1.317 20 A CA -0.782 51.281 52.037 0.043 0.000 0.904 20 A CB -0.286 18.719 19.000 0.008 0.000 0.993 20 A HN 0.304 8.410 8.150 -0.017 0.034 0.504 21 S N -1.675 114.051 115.700 0.043 0.000 2.747 21 S HA 0.309 4.828 4.470 0.081 0.000 0.300 21 S C 1.008 175.667 174.600 0.099 0.000 1.121 21 S CA -2.045 56.192 58.200 0.062 0.000 0.995 21 S CB 2.613 65.811 63.200 -0.003 0.000 1.113 21 S HN -0.798 7.418 8.310 0.024 0.108 0.547 22 V N -0.506 119.468 119.914 0.099 0.000 2.515 22 V HA -0.282 3.861 4.120 0.039 0.000 0.250 22 V C 0.723 176.824 176.094 0.013 0.000 1.058 22 V CA 2.646 64.974 62.300 0.047 0.000 1.064 22 V CB -0.347 31.495 31.823 0.032 0.000 0.675 22 V HN 0.707 8.960 8.190 0.105 0.000 0.461 23 Q N -1.577 118.230 119.800 0.013 0.000 2.204 23 Q HA -0.147 4.190 4.340 -0.004 0.000 0.198 23 Q C 2.291 178.291 176.000 0.001 0.000 0.946 23 Q CA 2.225 58.028 55.803 0.001 0.000 0.859 23 Q CB -0.882 27.855 28.738 -0.002 0.000 0.946 23 Q HN -0.156 8.112 8.270 0.018 0.012 0.474 24 G N 0.397 109.200 108.800 0.005 0.000 2.446 24 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.217 24 G HA3 -0.322 3.893 3.960 0.003 -0.253 0.217 24 G C 1.030 175.933 174.900 0.005 0.000 1.168 24 G CA 1.902 47.003 45.100 0.002 0.000 0.771 24 G HN 0.076 8.371 8.290 0.009 0.000 0.551 25 M N -3.449 116.159 119.600 0.012 0.000 2.549 25 M HA -0.253 4.232 4.480 0.008 0.000 0.260 25 M C 0.041 176.339 176.300 -0.003 0.000 1.076 25 M CA 2.001 57.306 55.300 0.008 0.000 1.090 25 M CB -0.302 32.307 32.600 0.015 0.000 1.418 25 M HN -0.188 8.010 8.290 0.023 0.106 0.486 26 S N -1.104 114.592 115.700 -0.006 0.000 2.348 26 S HA -0.217 4.259 4.470 -0.015 -0.015 0.219 26 S C 1.934 176.528 174.600 -0.010 0.000 1.033 26 S CA 2.039 60.233 58.200 -0.011 0.000 0.974 26 S CB 0.849 64.041 63.200 -0.012 0.000 0.868 26 S HN -0.461 7.634 8.310 -0.002 0.214 0.459 27 Q N -1.460 118.335 119.800 -0.008 0.000 2.376 27 Q HA -0.234 4.100 4.340 -0.009 0.000 0.211 27 Q C 0.156 176.151 176.000 -0.009 0.000 0.986 27 Q CA 2.142 57.941 55.803 -0.008 0.000 0.886 27 Q CB 0.207 28.941 28.738 -0.007 0.000 0.927 27 Q HN -0.650 7.616 8.270 -0.006 0.000 0.457 28 D N -2.029 118.366 120.400 -0.008 0.000 2.340 28 D HA 0.445 5.079 4.640 -0.009 0.000 0.243 28 D C -2.551 173.742 176.300 -0.011 0.000 0.988 28 D CA -2.545 51.450 54.000 -0.008 0.000 0.959 28 D CB 1.542 42.339 40.800 -0.004 0.000 1.226 28 D HN -0.781 7.410 8.370 -0.007 0.175 0.509 29 P HA 0.170 4.576 4.420 -0.024 0.000 0.274 29 P C 0.860 178.154 177.300 -0.011 0.000 1.231 29 P CA -0.769 62.319 63.100 -0.020 0.000 0.790 29 P CB 1.823 33.506 31.700 -0.028 0.000 0.951 30 V N 2.856 122.763 119.914 -0.011 0.000 2.311 30 V HA -0.595 3.533 4.120 0.013 0.000 0.259 30 V C 0.992 177.100 176.094 0.024 0.000 1.086 30 V CA 4.136 66.445 62.300 0.014 0.000 1.078 30 V CB 0.030 31.875 31.823 0.037 0.000 0.668 30 V HN 0.726 8.901 8.190 -0.025 0.000 0.452 31 A N -1.860 120.970 122.820 0.016 0.000 2.037 31 A HA -0.360 3.982 4.320 0.037 0.000 0.200 31 A C 1.594 179.186 177.584 0.014 0.000 1.230 31 A CA 3.168 55.218 52.037 0.021 0.000 0.695 31 A CB -1.112 17.895 19.000 0.012 0.000 0.883 31 A HN 0.177 8.325 8.150 -0.000 0.002 0.502 32 V N -0.607 119.311 119.914 0.006 0.000 2.418 32 V HA -0.491 3.631 4.120 0.004 0.000 0.258 32 V C 1.379 177.477 176.094 0.007 0.000 1.088 32 V CA 3.258 65.560 62.300 0.004 0.000 1.091 32 V CB -0.788 31.035 31.823 -0.001 0.000 0.669 32 V HN -0.108 8.083 8.190 0.002 0.000 0.461 33 A N -1.863 120.961 122.820 0.006 0.000 1.873 33 A HA -0.334 3.990 4.320 0.007 0.000 0.218 33 A C 1.493 179.086 177.584 0.015 0.000 1.193 33 A CA 2.848 54.889 52.037 0.008 0.000 0.629 33 A CB -0.179 18.822 19.000 0.002 0.000 0.826 33 A HN 0.549 8.567 8.150 0.004 0.134 0.447 34 A N -5.349 117.481 122.820 0.018 0.000 2.218 34 A HA -0.078 4.254 4.320 0.020 0.000 0.209 34 A C 0.701 178.296 177.584 0.019 0.000 1.168 34 A CA 0.922 52.972 52.037 0.021 0.000 0.804 34 A CB -0.197 18.822 19.000 0.031 0.000 0.834 34 A HN 0.184 8.149 8.150 0.020 0.197 0.482 35 S N -3.245 112.464 115.700 0.014 0.000 2.763 35 S HA -0.047 4.423 4.470 0.000 0.000 0.237 35 S C -0.536 174.068 174.600 0.006 0.000 0.966 35 S CA 0.274 58.477 58.200 0.006 0.000 1.017 35 S CB -0.330 62.872 63.200 0.003 0.000 0.780 35 S HN -0.163 7.943 8.310 0.014 0.213 0.476 36 N N -0.617 118.093 118.700 0.017 0.000 2.297 36 N HA 0.100 4.846 4.740 0.010 0.000 0.247 36 N C -0.654 174.880 175.510 0.041 0.000 1.138 36 N CA 0.764 53.826 53.050 0.020 0.000 0.813 36 N CB 2.049 40.547 38.487 0.019 0.000 1.496 36 N HN -0.571 7.715 8.380 0.024 0.108 0.480 37 N N 3.447 122.187 118.700 0.067 0.000 2.294 37 N HA -0.140 4.716 4.740 0.194 0.000 0.263 37 N C -1.053 174.513 175.510 0.093 0.000 1.281 37 N CA 0.570 53.695 53.050 0.125 0.000 0.846 37 N CB 1.005 39.551 38.487 0.099 0.000 1.061 37 N HN -0.722 7.692 8.380 0.056 0.000 0.478 38 P HA 0.121 4.565 4.420 0.041 0.000 0.247 38 P C -1.378 175.970 177.300 0.079 0.000 1.225 38 P CA 1.110 64.256 63.100 0.077 0.000 0.768 38 P CB -0.105 31.634 31.700 0.065 0.000 1.020 39 E N -5.005 115.253 120.200 0.095 0.000 2.601 39 E HA 0.167 4.553 4.350 0.060 0.000 0.219 39 E C -1.133 175.491 176.600 0.041 0.000 0.964 39 E CA 0.383 56.824 56.400 0.068 0.000 1.050 39 E CB 1.310 31.053 29.700 0.072 0.000 1.068 39 E HN 0.158 8.487 8.360 0.117 0.101 0.496 40 L N -1.544 119.693 121.223 0.024 0.000 2.577 40 L HA 0.392 4.748 4.340 0.028 0.000 0.225 40 L C 1.640 178.484 176.870 -0.044 0.000 1.053 40 L CA 1.023 55.868 54.840 0.008 0.000 0.866 40 L CB 1.434 43.506 42.059 0.022 0.000 1.132 40 L HN -0.187 7.933 8.230 0.035 0.132 0.486 41 T N 0.479 115.011 114.554 -0.037 0.000 2.736 41 T HA -0.539 3.786 4.350 -0.042 0.000 0.265 41 T C 1.976 176.598 174.700 -0.129 0.000 1.031 41 T CA 4.778 66.843 62.100 -0.059 0.000 1.155 41 T CB -0.674 68.170 68.868 -0.040 0.000 0.849 41 T HN 0.240 8.476 8.240 -0.007 0.000 0.471 42 T N 2.906 117.334 114.554 -0.209 0.000 2.668 42 T HA -0.190 3.963 4.350 -0.327 0.000 0.262 42 T C 2.119 176.484 174.700 -0.559 0.000 1.045 42 T CA 3.992 65.839 62.100 -0.422 0.000 1.152 42 T CB -0.257 68.277 68.868 -0.556 0.000 0.864 42 T HN -0.136 7.984 8.240 -0.167 0.019 0.419 43 L N 0.127 121.057 121.223 -0.489 0.000 1.989 43 L HA -0.273 3.921 4.340 -0.242 0.000 0.211 43 L C 1.547 178.380 176.870 -0.063 0.000 1.071 43 L CA 3.591 58.325 54.840 -0.177 0.000 0.749 43 L CB -0.485 41.674 42.059 0.165 0.000 0.890 43 L HN -0.695 7.274 8.230 -0.336 0.060 0.431 44 T N 1.193 115.719 114.554 -0.047 0.000 2.597 44 T HA -0.572 3.792 4.350 0.023 0.000 0.267 44 T C 1.957 176.641 174.700 -0.027 0.000 1.053 44 T CA 4.736 66.828 62.100 -0.013 0.000 1.165 44 T CB -0.815 68.046 68.868 -0.011 0.000 0.863 44 T HN 0.254 8.349 8.240 -0.053 0.113 0.427 45 A N 0.413 123.193 122.820 -0.067 0.000 1.971 45 A HA -0.319 3.978 4.320 -0.038 0.000 0.222 45 A C 2.279 179.840 177.584 -0.038 0.000 1.182 45 A CA 3.051 55.052 52.037 -0.060 0.000 0.649 45 A CB -0.872 18.071 19.000 -0.095 0.000 0.818 45 A HN -0.159 7.827 8.150 -0.095 0.107 0.458 46 A N -0.299 122.494 122.820 -0.044 0.000 1.821 46 A HA -0.353 3.971 4.320 0.007 0.000 0.215 46 A C 1.683 179.290 177.584 0.038 0.000 1.214 46 A CA 2.708 54.752 52.037 0.010 0.000 0.608 46 A CB -0.420 18.615 19.000 0.058 0.000 0.862 46 A HN -0.353 7.619 8.150 -0.087 0.126 0.448 47 L N -3.429 117.828 121.223 0.056 0.000 1.963 47 L HA -0.474 3.913 4.340 0.078 0.000 0.220 47 L C 2.916 179.815 176.870 0.049 0.000 1.076 47 L CA 3.003 57.884 54.840 0.068 0.000 0.772 47 L CB -1.040 41.072 42.059 0.088 0.000 0.892 47 L HN -0.517 7.751 8.230 0.063 0.000 0.435 48 S N -0.425 115.295 115.700 0.035 0.000 2.389 48 S HA -0.423 4.065 4.470 0.030 0.000 0.229 48 S C 1.883 176.496 174.600 0.021 0.000 1.048 48 S CA 2.943 61.158 58.200 0.024 0.000 1.117 48 S CB 0.134 63.341 63.200 0.011 0.000 1.020 48 S HN 0.551 8.779 8.310 0.030 0.100 0.430 49 G N -2.619 106.190 108.800 0.014 0.000 3.259 49 G HA2 -0.164 4.088 3.960 0.018 0.000 0.217 49 G HA3 -0.164 3.843 3.960 0.013 -0.039 0.217 49 G C -0.099 174.802 174.900 0.003 0.000 0.993 49 G CA -0.155 44.952 45.100 0.012 0.000 0.836 49 G HN -0.131 8.047 8.290 0.007 0.117 0.514 50 Q N -0.212 119.585 119.800 -0.005 0.000 2.182 50 Q HA -0.376 3.959 4.340 -0.009 0.000 0.213 50 Q C 1.024 177.014 176.000 -0.016 0.000 1.000 50 Q CA 2.409 58.203 55.803 -0.014 0.000 0.889 50 Q CB -0.075 28.649 28.738 -0.024 0.000 0.932 50 Q HN -0.328 7.939 8.270 -0.005 0.000 0.415 51 L N -3.814 117.397 121.223 -0.020 0.000 2.049 51 L HA -0.163 4.162 4.340 -0.024 0.000 0.203 51 L C -0.555 176.315 176.870 0.001 0.000 1.074 51 L CA 2.024 56.853 54.840 -0.018 0.000 0.749 51 L CB 1.248 43.288 42.059 -0.033 0.000 0.907 51 L HN 0.204 8.274 8.230 -0.021 0.147 0.439 52 N N -4.205 114.501 118.700 0.010 0.000 2.479 52 N HA 0.321 5.070 4.740 0.015 0.000 0.261 52 N C -2.342 173.177 175.510 0.015 0.000 0.979 52 N CA -2.503 50.557 53.050 0.017 0.000 0.930 52 N CB 0.248 38.751 38.487 0.028 0.000 1.172 52 N HN -0.714 7.630 8.380 0.010 0.042 0.499 53 P HA 0.007 4.434 4.420 0.010 0.000 0.258 53 P C -0.934 176.374 177.300 0.014 0.000 1.319 53 P CA 0.758 63.864 63.100 0.011 0.000 0.785 53 P CB 0.087 31.791 31.700 0.008 0.000 1.252 54 Q N -3.609 116.202 119.800 0.017 0.000 2.127 54 Q HA 0.256 4.606 4.340 0.017 0.000 0.222 54 Q C -1.463 174.552 176.000 0.024 0.000 0.794 54 Q CA 0.088 55.902 55.803 0.019 0.000 1.010 54 Q CB 1.800 30.549 28.738 0.018 0.000 1.170 54 Q HN 0.183 8.333 8.270 0.019 0.131 0.479 55 V N -1.695 118.235 119.914 0.027 0.000 3.102 55 V HA 0.185 4.326 4.120 0.034 0.000 0.312 55 V C -2.605 173.509 176.094 0.034 0.000 1.135 55 V CA -2.237 60.084 62.300 0.034 0.000 1.022 55 V CB 4.189 36.037 31.823 0.041 0.000 1.056 55 V HN -0.487 7.628 8.190 0.024 0.090 0.436 56 N N -0.644 118.081 118.700 0.041 0.000 2.839 56 N HA 0.124 5.207 4.740 0.038 -0.321 0.258 56 N C -1.539 174.004 175.510 0.054 0.000 1.150 56 N CA -0.104 52.970 53.050 0.041 0.000 0.957 56 N CB 2.185 40.691 38.487 0.032 0.000 1.560 56 N HN 0.066 8.474 8.380 0.046 0.000 0.588 57 L N 1.488 122.750 121.223 0.065 0.000 3.016 57 L HA 0.319 4.713 4.340 0.091 0.000 0.267 57 L C 0.465 177.386 176.870 0.086 0.000 1.182 57 L CA -0.213 54.681 54.840 0.089 0.000 0.997 57 L CB 0.975 43.100 42.059 0.110 0.000 1.354 57 L HN 0.292 8.435 8.230 0.060 0.123 0.569 58 V N 1.191 121.139 119.914 0.057 0.000 2.427 58 V HA -0.449 3.701 4.120 0.049 0.000 0.248 58 V C 1.683 177.793 176.094 0.027 0.000 1.051 58 V CA 4.281 66.606 62.300 0.041 0.000 1.048 58 V CB -0.509 31.330 31.823 0.026 0.000 0.666 58 V HN -0.215 7.954 8.190 0.048 0.051 0.456 59 D N -1.856 118.561 120.400 0.027 0.000 2.097 59 D HA -0.221 4.419 4.640 -0.001 0.000 0.197 59 D C 1.387 177.692 176.300 0.009 0.000 0.984 59 D CA 3.441 57.449 54.000 0.013 0.000 0.826 59 D CB -0.009 40.802 40.800 0.018 0.000 0.973 59 D HN 0.224 8.614 8.370 0.034 0.000 0.460 60 T N 1.043 115.630 114.554 0.054 0.000 2.614 60 T HA -0.280 4.110 4.350 0.066 0.000 0.263 60 T C 1.486 176.223 174.700 0.062 0.000 1.055 60 T CA 3.490 65.650 62.100 0.101 0.000 1.162 60 T CB 0.101 69.074 68.868 0.175 0.000 0.863 60 T HN -0.377 7.904 8.240 0.069 0.000 0.414 61 L N -1.959 119.367 121.223 0.171 0.000 2.085 61 L HA -0.382 4.292 4.340 0.555 0.000 0.218 61 L C 1.948 178.689 176.870 -0.215 0.000 1.080 61 L CA 3.146 58.085 54.840 0.165 0.000 0.776 61 L CB -0.651 41.523 42.059 0.192 0.000 0.891 61 L HN 0.381 8.614 8.230 0.183 0.107 0.437 62 N N -2.220 116.398 118.700 -0.137 0.000 3.091 62 N HA -0.090 4.546 4.740 -0.173 0.000 0.301 62 N C -1.562 173.816 175.510 -0.220 0.000 1.325 62 N CA 0.191 53.145 53.050 -0.161 0.000 1.143 62 N CB -0.390 38.053 38.487 -0.073 0.000 1.450 62 N HN -0.663 7.687 8.380 -0.052 -0.001 0.542 63 S N 0.124 115.564 115.700 -0.434 0.000 2.599 63 S HA 0.061 4.397 4.470 -0.223 0.000 0.269 63 S C -1.544 172.724 174.600 -0.554 0.000 1.135 63 S CA 0.335 58.327 58.200 -0.348 0.000 1.027 63 S CB 1.292 64.390 63.200 -0.170 0.000 1.129 63 S HN -0.229 7.539 8.310 -0.761 0.085 0.458 64 G N 3.830 112.448 108.800 -0.302 0.000 2.767 64 G HA2 -0.207 3.730 3.960 -0.039 0.000 0.686 64 G HA3 -0.207 3.756 3.960 0.005 0.000 0.686 64 G C -1.692 173.137 174.900 -0.118 0.000 1.213 64 G CA -0.289 44.731 45.100 -0.132 0.000 0.803 64 G HN -0.065 8.105 8.290 -0.200 0.000 0.603 65 Q N 2.593 122.436 119.800 0.071 0.000 2.292 65 Q HA -0.193 4.480 4.340 0.070 -0.291 0.290 65 Q C -0.231 176.009 176.000 0.400 0.000 1.161 65 Q CA 1.164 57.054 55.803 0.145 0.000 0.974 65 Q CB -0.327 28.478 28.738 0.111 0.000 1.136 65 Q HN -0.033 8.276 8.270 0.065 0.000 0.398 66 Y N 4.326 124.657 120.300 0.051 0.000 2.699 66 Y HA 0.710 5.439 4.550 0.080 -0.131 0.326 66 Y C 0.251 176.200 175.900 0.080 0.000 1.141 66 Y CA -3.261 54.882 58.100 0.072 0.000 1.246 66 Y CB 4.408 42.909 38.460 0.069 0.000 1.426 66 Y HN 0.215 8.646 8.280 0.251 0.000 0.559 67 T N 1.861 116.563 114.554 0.246 0.000 3.223 67 T HA 0.146 4.815 4.350 0.134 -0.239 0.334 67 T C -0.944 173.815 174.700 0.099 0.000 0.940 67 T CA -0.067 62.123 62.100 0.150 0.000 1.272 67 T CB 0.975 69.929 68.868 0.142 0.000 0.982 67 T HN 0.089 8.458 8.240 0.214 0.000 0.512 68 V N 5.844 125.817 119.914 0.098 0.000 2.814 68 V HA -0.358 3.996 4.120 0.210 -0.108 0.307 68 V C -0.794 175.304 176.094 0.007 0.000 1.089 68 V CA 0.882 63.252 62.300 0.117 0.000 1.212 68 V CB -0.321 31.553 31.823 0.085 0.000 0.912 68 V HN 1.088 9.279 8.190 0.099 0.059 0.497 69 F N 5.121 125.167 119.950 0.160 0.000 2.584 69 F HA 0.252 5.038 4.527 0.199 -0.140 0.328 69 F C -1.762 174.201 175.800 0.273 0.000 1.407 69 F CA -1.609 56.475 58.000 0.139 0.000 1.145 69 F CB 1.028 39.986 39.000 -0.070 0.000 1.440 69 F HN 1.286 9.723 8.300 0.387 0.095 0.580 70 A N 1.511 124.517 122.820 0.311 0.000 2.290 70 A HA 0.619 5.104 4.320 0.275 0.000 0.310 70 A C -2.570 175.126 177.584 0.186 0.000 1.202 70 A CA -3.590 48.590 52.037 0.238 0.000 0.837 70 A CB 1.201 20.275 19.000 0.123 0.000 1.139 70 A HN 0.279 8.417 8.150 0.191 0.126 0.509 71 P HA 0.039 4.512 4.420 0.089 0.000 0.274 71 P C -0.196 177.233 177.300 0.215 0.000 1.291 71 P CA -0.979 62.125 63.100 0.007 0.000 0.815 71 P CB -0.942 30.439 31.700 -0.531 0.000 0.897 72 T N 2.143 116.788 114.554 0.152 0.000 2.595 72 T HA -0.304 4.358 4.350 0.126 -0.236 0.339 72 T C 1.054 175.898 174.700 0.240 0.000 1.059 72 T CA -0.247 61.943 62.100 0.149 0.000 1.035 72 T CB 0.870 69.789 68.868 0.084 0.000 1.003 72 T HN 0.179 8.484 8.240 0.109 0.000 0.540 73 N N -0.984 117.810 118.700 0.156 0.000 2.520 73 N HA -0.313 4.527 4.740 0.167 0.000 0.185 73 N C 1.538 177.138 175.510 0.150 0.000 1.068 73 N CA 2.822 55.957 53.050 0.142 0.000 0.911 73 N CB -0.271 38.255 38.487 0.065 0.000 0.961 73 N HN 0.449 8.894 8.380 0.108 0.000 0.446 74 A N -2.052 120.844 122.820 0.127 0.000 2.132 74 A HA 0.125 4.497 4.320 0.087 0.000 0.213 74 A C 0.688 178.327 177.584 0.091 0.000 1.154 74 A CA 1.508 53.602 52.037 0.094 0.000 0.753 74 A CB -0.601 18.440 19.000 0.069 0.000 0.826 74 A HN 0.178 8.343 8.150 0.120 0.057 0.469 75 A N 0.286 123.170 122.820 0.107 0.000 1.855 75 A HA -0.120 4.208 4.320 0.014 0.000 0.213 75 A C 1.655 179.231 177.584 -0.014 0.000 1.195 75 A CA 2.183 54.231 52.037 0.019 0.000 0.610 75 A CB -0.289 18.688 19.000 -0.039 0.000 0.837 75 A HN -0.404 7.666 8.150 0.153 0.172 0.444 76 F N -2.709 117.245 119.950 0.007 0.000 2.102 76 F HA -0.376 4.156 4.527 0.007 0.000 0.298 76 F C 2.591 178.398 175.800 0.011 0.000 1.105 76 F CA 3.835 61.837 58.000 0.004 0.000 1.239 76 F CB -0.168 38.826 39.000 -0.010 0.000 0.991 76 F HN -0.533 8.027 8.300 0.434 0.000 0.474 77 S N -1.032 114.795 115.700 0.211 0.000 2.378 77 S HA -0.483 4.057 4.470 0.116 0.000 0.229 77 S C 1.036 175.685 174.600 0.081 0.000 1.052 77 S CA 3.285 61.557 58.200 0.119 0.000 1.084 77 S CB -0.106 63.148 63.200 0.090 0.000 0.950 77 S HN -0.643 7.811 8.310 0.239 0.000 0.440 78 K N -1.864 118.574 120.400 0.064 0.000 2.077 78 K HA -0.310 4.031 4.320 0.036 0.000 0.213 78 K C 0.652 177.273 176.600 0.035 0.000 1.051 78 K CA 1.742 58.052 56.287 0.038 0.000 0.929 78 K CB 0.086 32.601 32.500 0.024 0.000 0.715 78 K HN -0.776 7.515 8.250 0.069 0.000 0.451 79 L N -1.089 120.157 121.223 0.038 0.000 2.483 79 L HA -0.096 4.257 4.340 0.022 0.000 0.276 79 L C -1.971 174.928 176.870 0.048 0.000 1.213 79 L CA -1.684 53.178 54.840 0.036 0.000 0.843 79 L CB -0.899 41.180 42.059 0.034 0.000 1.107 79 L HN -0.578 7.583 8.230 0.041 0.094 0.487 80 P HA 0.115 4.556 4.420 0.035 0.000 0.274 80 P C -0.109 177.216 177.300 0.042 0.000 1.237 80 P CA -0.890 62.231 63.100 0.035 0.000 0.793 80 P CB 0.860 32.575 31.700 0.025 0.000 0.977 81 A N 3.395 126.237 122.820 0.037 0.000 1.873 81 A HA -0.277 4.070 4.320 0.044 0.000 0.218 81 A C 1.821 179.425 177.584 0.034 0.000 1.193 81 A CA 3.732 55.791 52.037 0.036 0.000 0.629 81 A CB -1.043 17.973 19.000 0.027 0.000 0.826 81 A HN 0.464 8.633 8.150 0.031 0.000 0.447 82 S N -2.681 113.035 115.700 0.027 0.000 2.399 82 S HA -0.366 4.117 4.470 0.022 0.000 0.235 82 S C 2.169 176.787 174.600 0.030 0.000 1.063 82 S CA 3.716 61.930 58.200 0.024 0.000 1.070 82 S CB -1.700 61.511 63.200 0.019 0.000 0.904 82 S HN 0.306 8.630 8.310 0.024 0.000 0.456 83 T N 4.571 119.146 114.554 0.035 0.000 2.674 83 T HA -0.311 4.060 4.350 0.034 0.000 0.265 83 T C 1.917 176.652 174.700 0.058 0.000 1.039 83 T CA 4.135 66.260 62.100 0.042 0.000 1.150 83 T CB -0.076 68.817 68.868 0.041 0.000 0.864 83 T HN -0.761 7.405 8.240 0.034 0.094 0.427 84 I N 1.213 121.825 120.570 0.070 0.000 2.142 84 I HA -0.505 3.733 4.170 0.114 0.000 0.240 84 I C 1.884 178.033 176.117 0.054 0.000 1.078 84 I CA 2.611 63.961 61.300 0.083 0.000 1.343 84 I CB -1.046 37.006 38.000 0.087 0.000 1.046 84 I HN -0.538 7.646 8.210 0.067 0.066 0.405 85 D N -1.686 118.738 120.400 0.039 0.000 2.265 85 D HA -0.260 4.394 4.640 0.024 0.000 0.208 85 D C 1.773 178.090 176.300 0.028 0.000 0.977 85 D CA 2.952 56.969 54.000 0.028 0.000 0.871 85 D CB 0.010 40.823 40.800 0.022 0.000 0.925 85 D HN 0.301 8.569 8.370 0.039 0.125 0.485 86 E N -1.177 119.043 120.200 0.033 0.000 2.086 86 E HA -0.129 4.236 4.350 0.025 0.000 0.190 86 E C 1.243 177.865 176.600 0.036 0.000 0.975 86 E CA 1.944 58.363 56.400 0.031 0.000 0.813 86 E CB 0.156 29.874 29.700 0.029 0.000 0.768 86 E HN -0.653 7.541 8.360 0.039 0.190 0.457 87 L N -2.713 118.540 121.223 0.050 0.000 2.549 87 L HA -0.191 4.182 4.340 0.054 0.000 0.229 87 L C 1.060 177.957 176.870 0.046 0.000 1.158 87 L CA 1.928 56.804 54.840 0.059 0.000 0.842 87 L CB -0.732 41.384 42.059 0.095 0.000 0.952 87 L HN -0.270 7.912 8.230 0.058 0.083 0.452 88 K N -4.959 115.462 120.400 0.034 0.000 2.596 88 K HA 0.006 4.489 4.320 0.021 -0.151 0.211 88 K C 0.032 176.643 176.600 0.020 0.000 1.046 88 K CA 0.541 56.842 56.287 0.023 0.000 1.202 88 K CB -0.369 32.141 32.500 0.016 0.000 0.925 88 K HN -0.626 7.533 8.250 0.035 0.112 0.486 89 T N -2.081 112.487 114.554 0.023 0.000 3.607 89 T HA 0.002 4.362 4.350 0.017 0.000 0.295 89 T C -0.481 174.231 174.700 0.021 0.000 0.884 89 T CA 0.717 62.829 62.100 0.019 0.000 1.041 89 T CB 1.199 70.077 68.868 0.017 0.000 1.172 89 T HN -0.426 7.723 8.240 0.028 0.108 0.536 90 N N 3.708 122.423 118.700 0.025 0.000 2.267 90 N HA -0.157 4.596 4.740 0.020 0.000 0.226 90 N C -1.179 174.347 175.510 0.028 0.000 1.314 90 N CA 1.516 54.581 53.050 0.025 0.000 0.887 90 N CB 0.391 38.896 38.487 0.029 0.000 1.120 90 N HN 0.080 8.477 8.380 0.028 0.000 0.440 91 S N -5.205 110.511 115.700 0.026 0.000 3.029 91 S HA 0.084 4.575 4.470 0.034 0.000 0.244 91 S C -1.111 173.506 174.600 0.027 0.000 0.814 91 S CA 0.002 58.219 58.200 0.028 0.000 1.148 91 S CB 1.231 64.445 63.200 0.024 0.000 1.253 91 S HN 0.037 8.360 8.310 0.023 0.000 0.555 92 S N -0.723 114.992 115.700 0.025 0.000 3.102 92 S HA 0.089 4.572 4.470 0.021 0.000 0.265 92 S C 0.493 175.103 174.600 0.017 0.000 1.072 92 S CA 0.901 59.112 58.200 0.019 0.000 0.946 92 S CB 0.506 63.713 63.200 0.011 0.000 0.901 92 S HN -0.306 8.020 8.310 0.026 0.000 0.437 93 L N 1.204 122.437 121.223 0.017 0.000 2.270 93 L HA 0.005 4.346 4.340 0.002 0.000 0.210 93 L C 0.039 176.927 176.870 0.031 0.000 1.104 93 L CA 2.854 57.703 54.840 0.013 0.000 0.804 93 L CB -0.009 42.056 42.059 0.009 0.000 0.937 93 L HN -0.129 8.112 8.230 0.018 0.000 0.450 94 L N -4.003 117.246 121.223 0.045 0.000 2.102 94 L HA -0.088 4.297 4.340 0.074 0.000 0.202 94 L C 1.508 178.428 176.870 0.083 0.000 1.076 94 L CA 2.720 57.601 54.840 0.069 0.000 0.761 94 L CB -0.807 41.295 42.059 0.072 0.000 0.921 94 L HN -0.683 7.553 8.230 0.040 0.018 0.444 95 T N 0.440 115.035 114.554 0.068 0.000 2.684 95 T HA -0.481 3.923 4.350 0.090 0.000 0.267 95 T C 1.668 176.418 174.700 0.084 0.000 1.036 95 T CA 4.984 67.130 62.100 0.076 0.000 1.148 95 T CB -0.411 68.491 68.868 0.057 0.000 0.863 95 T HN 0.022 8.295 8.240 0.055 0.000 0.436 96 S N 0.660 116.394 115.700 0.057 0.000 2.387 96 S HA -0.266 4.226 4.470 0.038 0.000 0.230 96 S C 2.516 177.173 174.600 0.096 0.000 1.035 96 S CA 3.849 62.073 58.200 0.040 0.000 1.014 96 S CB -0.447 62.745 63.200 -0.013 0.000 0.836 96 S HN -0.589 7.746 8.310 0.041 0.000 0.466 97 I N 2.028 122.674 120.570 0.126 0.000 2.133 97 I HA -0.469 3.857 4.170 0.261 0.000 0.238 97 I C 1.542 177.867 176.117 0.346 0.000 1.074 97 I CA 3.788 65.230 61.300 0.237 0.000 1.342 97 I CB 0.254 38.362 38.000 0.179 0.000 1.053 97 I HN -0.611 7.549 8.210 0.096 0.108 0.404 98 L N -2.317 119.050 121.223 0.240 0.000 1.963 98 L HA -0.552 3.937 4.340 0.249 0.000 0.220 98 L C 2.945 179.957 176.870 0.237 0.000 1.076 98 L CA 3.236 58.215 54.840 0.231 0.000 0.772 98 L CB -1.509 40.648 42.059 0.163 0.000 0.892 98 L HN -0.226 8.112 8.230 0.181 0.000 0.435 99 T N -0.440 114.218 114.554 0.173 0.000 2.653 99 T HA -0.524 3.887 4.350 0.102 0.000 0.268 99 T C 1.983 176.769 174.700 0.143 0.000 1.035 99 T CA 3.553 65.730 62.100 0.127 0.000 1.154 99 T CB -0.868 68.053 68.868 0.089 0.000 0.862 99 T HN 0.558 8.785 8.240 0.148 0.102 0.441 100 Y N 1.845 122.149 120.300 0.005 0.000 2.403 100 Y HA -0.268 4.205 4.550 -0.128 0.000 0.291 100 Y C 1.032 176.850 175.900 -0.136 0.000 1.143 100 Y CA 1.212 59.256 58.100 -0.094 0.000 1.257 100 Y CB -0.192 38.200 38.460 -0.113 0.000 0.984 100 Y HN -0.334 7.951 8.280 0.288 0.168 0.550 101 H N -3.095 115.987 119.070 0.020 0.000 2.592 101 H HA 0.083 4.595 4.556 -0.073 0.000 0.291 101 H C -1.827 173.598 175.328 0.161 0.000 1.052 101 H CA 1.125 57.196 56.048 0.038 0.000 1.175 101 H CB -0.131 29.689 29.762 0.097 0.000 1.378 101 H HN 0.093 8.353 8.280 0.305 0.203 0.576 102 V N -1.280 118.735 119.914 0.169 0.000 3.048 102 V HA 0.303 4.842 4.120 0.383 -0.189 0.303 102 V C -1.579 174.556 176.094 0.069 0.000 1.214 102 V CA -1.040 61.382 62.300 0.204 0.000 0.984 102 V CB 4.671 36.562 31.823 0.113 0.000 1.054 102 V HN -0.272 7.757 8.190 0.021 0.174 0.430 103 V N 2.800 122.791 119.914 0.129 0.000 2.638 103 V HA 0.202 4.347 4.120 -0.095 -0.082 0.306 103 V C -1.428 174.616 176.094 -0.083 0.000 1.052 103 V CA -1.683 60.629 62.300 0.020 0.000 0.885 103 V CB 3.583 35.526 31.823 0.200 0.000 0.999 103 V HN -0.067 8.214 8.190 0.219 0.040 0.424 104 A N 6.322 129.028 122.820 -0.191 0.000 2.316 104 A HA 0.247 4.662 4.320 -0.053 -0.128 0.311 104 A C -1.160 176.449 177.584 0.042 0.000 1.339 104 A CA -0.629 51.332 52.037 -0.126 0.000 0.960 104 A CB 0.146 19.023 19.000 -0.204 0.000 1.152 104 A HN 0.458 8.499 8.150 -0.182 0.000 0.547 105 G N 2.807 111.677 108.800 0.118 0.000 4.018 105 G HA2 -0.086 3.929 3.960 0.091 0.000 0.195 105 G HA3 -0.086 3.915 3.960 0.068 0.000 0.195 105 G C -1.211 173.752 174.900 0.105 0.000 1.019 105 G CA 0.189 45.346 45.100 0.095 0.000 0.871 105 G HN 0.385 8.690 8.290 0.184 0.096 0.339 106 Q N -0.223 119.649 119.800 0.120 0.000 3.062 106 Q HA -0.316 4.109 4.340 0.141 0.000 0.085 106 Q C -2.185 173.871 176.000 0.094 0.000 1.615 106 Q CA 0.625 56.499 55.803 0.118 0.000 0.328 106 Q CB -0.065 28.737 28.738 0.107 0.000 0.592 106 Q HN -0.192 8.155 8.270 0.127 0.000 0.321 107 T N 3.858 118.477 114.554 0.108 0.000 3.295 107 T HA 0.252 4.646 4.350 0.073 0.000 0.331 107 T C -0.609 174.169 174.700 0.130 0.000 1.142 107 T CA -0.812 61.340 62.100 0.086 0.000 1.078 107 T CB 2.495 71.395 68.868 0.053 0.000 1.150 107 T HN 0.051 8.379 8.240 0.146 0.000 0.465 108 S N 6.454 122.219 115.700 0.109 0.000 2.572 108 S HA 0.015 4.579 4.470 0.156 0.000 0.262 108 S C -0.115 174.581 174.600 0.161 0.000 1.375 108 S CA -0.116 58.162 58.200 0.130 0.000 0.996 108 S CB 0.230 63.472 63.200 0.071 0.000 0.892 108 S HN -0.016 8.340 8.310 0.077 0.000 0.562 109 P HA 0.047 4.581 4.420 0.189 0.000 0.228 109 P C -2.186 175.167 177.300 0.088 0.000 1.748 109 P CA -0.191 63.026 63.100 0.195 0.000 0.909 109 P CB -2.376 29.468 31.700 0.239 0.000 1.882 110 A N -1.891 120.965 122.820 0.059 0.000 1.780 110 A HA 0.199 4.539 4.320 0.033 0.000 0.208 110 A C -0.168 177.428 177.584 0.020 0.000 1.761 110 A CA 0.423 52.481 52.037 0.035 0.000 1.183 110 A CB 1.656 20.676 19.000 0.033 0.000 1.162 110 A HN -0.007 8.086 8.150 0.061 0.093 0.472 111 N N -1.858 116.853 118.700 0.019 0.000 2.415 111 N HA 0.098 4.841 4.740 0.005 0.000 0.174 111 N C 1.342 176.848 175.510 -0.006 0.000 1.048 111 N CA 1.118 54.172 53.050 0.008 0.000 0.895 111 N CB 1.103 39.597 38.487 0.013 0.000 1.036 111 N HN -0.649 7.748 8.380 0.030 0.000 0.449 112 V N 0.072 119.978 119.914 -0.014 0.000 2.511 112 V HA -0.386 3.718 4.120 -0.026 0.000 0.257 112 V C -0.623 175.442 176.094 -0.047 0.000 1.088 112 V CA 2.587 64.858 62.300 -0.048 0.000 1.098 112 V CB 0.418 32.139 31.823 -0.171 0.000 0.674 112 V HN -0.833 7.358 8.190 0.002 0.000 0.470 113 V N -3.837 116.057 119.914 -0.033 0.000 2.763 113 V HA -0.393 3.703 4.120 -0.040 0.000 0.306 113 V C -0.165 175.907 176.094 -0.037 0.000 1.059 113 V CA 2.077 64.358 62.300 -0.032 0.000 1.138 113 V CB 0.268 32.082 31.823 -0.015 0.000 0.940 113 V HN -0.600 7.549 8.190 -0.020 0.029 0.489 114 G N 7.511 116.283 108.800 -0.047 0.000 2.525 114 G HA2 -0.141 3.794 3.960 -0.042 0.000 0.685 114 G HA3 -0.141 3.796 3.960 -0.039 0.000 0.685 114 G C -1.366 173.491 174.900 -0.071 0.000 1.290 114 G CA -0.940 44.131 45.100 -0.048 0.000 0.915 114 G HN 0.203 8.314 8.290 -0.051 0.149 0.548 115 T N 3.374 117.891 114.554 -0.062 0.000 2.775 115 T HA -0.191 4.226 4.350 -0.091 -0.122 0.281 115 T C 0.147 174.799 174.700 -0.080 0.000 0.908 115 T CA 1.130 63.187 62.100 -0.072 0.000 1.123 115 T CB -0.808 68.029 68.868 -0.051 0.000 0.879 115 T HN 0.145 8.356 8.240 -0.047 0.000 0.547 116 R N 5.316 125.743 120.500 -0.123 0.000 2.603 116 R HA 0.312 4.603 4.340 -0.081 0.000 0.231 116 R C -0.964 175.261 176.300 -0.125 0.000 1.263 116 R CA -2.041 53.985 56.100 -0.124 0.000 1.102 116 R CB 2.364 32.566 30.300 -0.165 0.000 1.527 116 R HN 0.283 8.347 8.270 -0.166 0.107 0.554 117 Q N -1.069 118.661 119.800 -0.116 0.000 2.337 117 Q HA 0.400 4.845 4.340 -0.081 -0.153 0.270 117 Q C -0.653 175.276 176.000 -0.119 0.000 1.043 117 Q CA -1.127 54.621 55.803 -0.092 0.000 0.794 117 Q CB 3.633 32.339 28.738 -0.053 0.000 1.281 117 Q HN 0.191 8.400 8.270 -0.102 0.000 0.446 118 T N 2.187 116.677 114.554 -0.107 0.000 2.907 118 T HA 0.411 4.759 4.350 -0.151 -0.089 0.284 118 T C 1.463 176.118 174.700 -0.074 0.000 1.004 118 T CA -2.098 59.933 62.100 -0.115 0.000 1.063 118 T CB 2.269 71.070 68.868 -0.112 0.000 0.992 118 T HN 0.433 8.643 8.240 -0.050 0.000 0.483 119 L N -0.233 120.909 121.223 -0.135 0.000 2.171 119 L HA -0.351 3.886 4.340 -0.171 0.000 0.216 119 L C 0.754 177.589 176.870 -0.057 0.000 1.084 119 L CA 2.928 57.669 54.840 -0.165 0.000 0.771 119 L CB -0.620 41.240 42.059 -0.333 0.000 0.890 119 L HN 0.245 8.258 8.230 -0.173 0.114 0.437 120 Q N -1.083 118.712 119.800 -0.007 0.000 2.002 120 Q HA -0.288 4.065 4.340 0.022 0.000 0.204 120 Q C 1.028 177.030 176.000 0.003 0.000 0.988 120 Q CA 1.958 57.775 55.803 0.024 0.000 0.843 120 Q CB 0.821 29.604 28.738 0.076 0.000 0.908 120 Q HN -0.409 7.838 8.270 0.006 0.027 0.420 121 G N -5.307 103.495 108.800 0.003 0.000 3.259 121 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.217 121 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.217 121 G C -1.470 173.421 174.900 -0.015 0.000 0.993 121 G CA -0.276 44.816 45.100 -0.013 0.000 0.836 121 G HN -0.617 7.687 8.290 0.024 0.000 0.514 122 A N 0.153 122.969 122.820 -0.006 0.000 2.280 122 A HA 0.178 4.473 4.320 -0.043 0.000 0.268 122 A C -1.387 176.229 177.584 0.054 0.000 1.111 122 A CA -1.045 50.982 52.037 -0.017 0.000 0.814 122 A CB 1.438 20.347 19.000 -0.152 0.000 1.093 122 A HN -0.232 7.923 8.150 0.009 0.000 0.498 123 S N -1.612 114.119 115.700 0.051 0.000 2.525 123 S HA 0.472 5.083 4.470 -0.023 -0.156 0.290 123 S C -0.987 173.652 174.600 0.065 0.000 1.152 123 S CA -0.560 57.651 58.200 0.018 0.000 1.072 123 S CB 1.896 65.083 63.200 -0.021 0.000 1.027 123 S HN 0.077 8.396 8.310 0.015 0.000 0.500 124 V N 4.827 124.657 119.914 -0.139 0.000 2.293 124 V HA 0.312 4.299 4.120 -0.221 0.000 0.275 124 V C -1.013 174.919 176.094 -0.269 0.000 1.021 124 V CA -2.338 59.759 62.300 -0.338 0.000 0.815 124 V CB 1.597 32.939 31.823 -0.802 0.000 1.025 124 V HN 0.344 8.285 8.190 -0.187 0.137 0.448 125 T N 11.601 126.058 114.554 -0.162 0.000 2.825 125 T HA -0.180 4.105 4.350 -0.108 0.000 0.270 125 T C -0.622 173.995 174.700 -0.139 0.000 0.919 125 T CA 2.067 64.096 62.100 -0.119 0.000 1.159 125 T CB -0.637 68.190 68.868 -0.068 0.000 0.889 125 T HN 0.626 8.804 8.240 -0.103 0.000 0.565 126 V N 8.828 128.658 119.914 -0.141 0.000 2.743 126 V HA 0.018 4.166 4.120 -0.107 -0.093 0.301 126 V C -0.216 175.844 176.094 -0.058 0.000 1.057 126 V CA 0.070 62.306 62.300 -0.106 0.000 1.006 126 V CB 1.300 33.061 31.823 -0.104 0.000 1.024 126 V HN 0.590 8.588 8.190 -0.140 0.108 0.473 127 T N 4.813 119.347 114.554 -0.033 0.000 2.754 127 T HA 0.264 4.602 4.350 -0.020 0.000 0.296 127 T C -1.523 173.176 174.700 -0.001 0.000 1.205 127 T CA -1.521 60.568 62.100 -0.018 0.000 1.009 127 T CB 2.687 71.544 68.868 -0.017 0.000 1.368 127 T HN 0.844 8.970 8.240 -0.024 0.100 0.509 128 G N -0.629 108.173 108.800 0.003 0.000 2.334 128 G HA2 -0.095 3.923 3.960 0.014 0.000 0.566 128 G HA3 -0.095 3.899 3.960 0.020 -0.022 0.566 128 G C -2.615 172.292 174.900 0.011 0.000 1.413 128 G CA 0.128 45.236 45.100 0.013 0.000 0.993 128 G HN -0.124 8.165 8.290 -0.001 0.000 0.642 129 Q N -0.024 119.784 119.800 0.014 0.000 2.006 129 Q HA 0.269 4.615 4.340 0.011 0.000 0.158 129 Q C 0.109 176.119 176.000 0.016 0.000 0.530 129 Q CA 0.151 55.962 55.803 0.013 0.000 0.784 129 Q CB 1.259 30.003 28.738 0.009 0.000 1.031 129 Q HN 0.276 8.557 8.270 0.017 0.000 0.368 130 G N -0.878 107.932 108.800 0.016 0.000 2.443 130 G HA2 0.264 4.235 3.960 0.018 0.000 0.188 130 G HA3 0.264 4.232 3.960 0.014 0.000 0.188 130 G C 0.285 175.196 174.900 0.018 0.000 1.654 130 G CA 0.010 45.120 45.100 0.017 0.000 0.685 130 G HN -0.289 8.009 8.290 0.014 0.000 0.694 131 N N 0.560 119.269 118.700 0.016 0.000 2.597 131 N HA 0.167 4.918 4.740 0.018 0.000 0.269 131 N C -1.644 173.877 175.510 0.018 0.000 1.204 131 N CA 0.356 53.416 53.050 0.016 0.000 0.947 131 N CB 0.205 38.700 38.487 0.014 0.000 1.258 131 N HN 0.022 8.410 8.380 0.014 0.000 0.508 132 S N -1.616 114.097 115.700 0.020 0.000 2.548 132 S HA 0.102 4.586 4.470 0.022 0.000 0.278 132 S C -2.439 172.177 174.600 0.027 0.000 1.150 132 S CA 0.606 58.818 58.200 0.021 0.000 0.907 132 S CB 1.476 64.686 63.200 0.016 0.000 1.108 132 S HN -0.880 7.344 8.310 0.022 0.099 0.459 133 L N 4.743 125.985 121.223 0.032 0.000 2.543 133 L HA 0.250 4.739 4.340 0.032 -0.130 0.265 133 L C -1.817 175.077 176.870 0.039 0.000 0.945 133 L CA 0.030 54.894 54.840 0.041 0.000 0.869 133 L CB 4.049 46.148 42.059 0.066 0.000 1.294 133 L HN 0.397 8.645 8.230 0.031 0.000 0.405 134 K N 2.788 123.204 120.400 0.027 0.000 2.350 134 K HA 0.432 4.914 4.320 0.030 -0.144 0.241 134 K C -1.957 174.650 176.600 0.011 0.000 0.994 134 K CA -1.604 54.694 56.287 0.019 0.000 0.839 134 K CB 4.278 36.781 32.500 0.005 0.000 1.244 134 K HN 0.382 8.493 8.250 0.019 0.150 0.443 135 V N -0.392 119.519 119.914 -0.004 0.000 2.737 135 V HA 0.029 4.222 4.120 -0.086 -0.124 0.298 135 V C 0.167 176.200 176.094 -0.101 0.000 1.163 135 V CA -0.366 61.902 62.300 -0.055 0.000 0.925 135 V CB 3.367 35.206 31.823 0.026 0.000 1.037 135 V HN 0.192 8.254 8.190 -0.000 0.128 0.433 136 G N 9.000 117.715 108.800 -0.140 0.000 2.341 136 G HA2 -0.474 3.438 3.960 -0.079 0.000 0.292 136 G HA3 -0.474 3.397 3.960 -0.148 0.000 0.292 136 G C -0.237 174.635 174.900 -0.046 0.000 1.021 136 G CA 1.393 46.430 45.100 -0.105 0.000 0.905 136 G HN 1.174 9.249 8.290 -0.155 0.122 0.508 137 N N -4.957 113.722 118.700 -0.035 0.000 2.967 137 N HA -0.437 4.294 4.740 -0.015 0.000 0.212 137 N C -1.145 174.361 175.510 -0.007 0.000 0.884 137 N CA 1.735 54.775 53.050 -0.016 0.000 1.030 137 N CB -0.355 38.127 38.487 -0.009 0.000 1.018 137 N HN 0.283 8.632 8.380 -0.042 0.006 0.596 138 A N -2.083 120.732 122.820 -0.010 0.000 2.262 138 A HA 0.095 4.498 4.320 0.015 -0.074 0.273 138 A C -0.395 177.201 177.584 0.020 0.000 1.202 138 A CA -0.299 51.745 52.037 0.011 0.000 0.811 138 A CB 1.259 20.271 19.000 0.020 0.000 1.159 138 A HN 0.278 8.174 8.150 -0.029 0.237 0.505 139 D N -1.443 118.977 120.400 0.034 0.000 2.462 139 D HA 0.252 4.994 4.640 0.031 -0.083 0.245 139 D C -0.721 175.609 176.300 0.050 0.000 1.122 139 D CA -0.398 53.623 54.000 0.036 0.000 0.864 139 D CB 2.865 43.682 40.800 0.029 0.000 1.098 139 D HN 0.006 8.663 8.370 0.040 -0.264 0.541 140 V N 6.689 126.640 119.914 0.063 0.000 2.450 140 V HA -0.335 4.070 4.120 0.103 -0.223 0.264 140 V C 0.313 176.434 176.094 0.045 0.000 0.996 140 V CA 1.852 64.202 62.300 0.084 0.000 1.138 140 V CB -1.627 30.268 31.823 0.121 0.000 1.051 140 V HN 0.614 8.728 8.190 0.058 0.111 0.470 141 V N 7.794 127.723 119.914 0.024 0.000 2.223 141 V HA -0.344 3.779 4.120 0.005 0.000 0.244 141 V C -0.351 175.714 176.094 -0.049 0.000 1.045 141 V CA 4.278 66.572 62.300 -0.011 0.000 1.000 141 V CB 0.362 32.170 31.823 -0.025 0.000 0.635 141 V HN 0.447 8.535 8.190 0.035 0.123 0.445 142 c N -1.299 117.240 118.600 -0.101 0.000 2.571 142 c HA 0.590 5.249 4.570 -0.103 -0.151 0.343 142 c C -1.171 172.802 174.090 -0.195 0.000 1.082 142 c CA -1.809 54.423 56.329 -0.160 0.000 1.339 142 c CB 0.251 42.581 42.510 -0.300 0.000 1.893 142 c HN -0.667 7.505 8.230 -0.097 0.000 0.445 143 G N 4.275 112.974 108.800 -0.168 0.000 2.511 143 G HA2 0.737 4.535 3.960 -0.676 0.000 0.318 143 G HA3 0.737 4.661 3.960 -0.059 0.000 0.318 143 G C -1.490 173.104 174.900 -0.511 0.000 1.210 143 G CA -1.631 43.224 45.100 -0.408 0.000 0.969 143 G HN 1.003 9.133 8.290 -0.088 0.108 0.484 144 G N -0.776 107.427 108.800 -0.995 0.000 2.132 144 G HA2 -0.371 3.299 3.960 -0.484 0.000 0.228 144 G HA3 -0.371 3.435 3.960 -0.257 0.000 0.228 144 G C -0.078 174.614 174.900 -0.347 0.000 1.000 144 G CA 0.378 45.178 45.100 -0.500 0.000 0.693 144 G HN -0.216 6.793 8.290 -2.136 0.000 0.515 145 V N 1.014 120.676 119.914 -0.420 0.000 2.112 145 V HA 0.027 4.047 4.120 -0.166 0.000 0.271 145 V C -0.897 175.083 176.094 -0.190 0.000 1.465 145 V CA -1.274 60.882 62.300 -0.240 0.000 1.419 145 V CB -1.248 30.444 31.823 -0.218 0.000 1.409 145 V HN -0.642 7.171 8.190 -0.627 0.000 0.495 146 S N 2.895 118.504 115.700 -0.153 0.000 2.575 146 S HA -0.234 4.305 4.470 -0.098 -0.128 0.295 146 S C 0.162 174.727 174.600 -0.059 0.000 1.267 146 S CA 1.723 59.869 58.200 -0.091 0.000 1.074 146 S CB 0.619 63.786 63.200 -0.056 0.000 0.829 146 S HN -0.575 7.595 8.310 -0.150 0.049 0.497 147 T N 1.195 115.724 114.554 -0.042 0.000 3.203 147 T HA 0.134 4.521 4.350 -0.027 -0.053 0.183 147 T C 0.895 175.583 174.700 -0.019 0.000 0.730 147 T CA 0.628 62.712 62.100 -0.026 0.000 2.473 147 T CB 0.713 69.570 68.868 -0.018 0.000 2.163 147 T HN 0.665 8.770 8.240 -0.038 0.112 0.381 148 A N 0.230 123.040 122.820 -0.017 0.000 1.984 148 A HA 0.155 4.505 4.320 -0.015 -0.039 0.203 148 A C -0.743 176.831 177.584 -0.017 0.000 1.292 148 A CA 1.034 53.060 52.037 -0.017 0.000 0.782 148 A CB 1.044 20.032 19.000 -0.021 0.000 0.924 148 A HN 0.535 8.676 8.150 -0.016 0.000 0.475 149 N N -5.360 113.328 118.700 -0.020 0.000 2.527 149 N HA 0.076 4.813 4.740 -0.006 0.000 0.279 149 N C -2.121 173.391 175.510 0.003 0.000 1.571 149 N CA -0.328 52.711 53.050 -0.018 0.000 0.858 149 N CB 1.755 40.214 38.487 -0.047 0.000 1.422 149 N HN -0.020 8.347 8.380 -0.022 0.000 0.491 150 A N -1.063 121.772 122.820 0.025 0.000 2.583 150 A HA 0.540 5.083 4.320 0.118 -0.152 0.298 150 A C -2.386 175.220 177.584 0.036 0.000 1.055 150 A CA 0.326 52.409 52.037 0.077 0.000 0.714 150 A CB 2.573 21.644 19.000 0.119 0.000 1.277 150 A HN -0.632 7.523 8.150 0.008 0.000 0.406 151 T N 3.126 117.709 114.554 0.048 0.000 2.788 151 T HA 0.134 4.421 4.350 -0.105 0.000 0.280 151 T C -1.769 172.857 174.700 -0.123 0.000 0.984 151 T CA -0.318 61.751 62.100 -0.053 0.000 0.972 151 T CB 1.027 69.929 68.868 0.057 0.000 1.039 151 T HN 0.342 8.557 8.240 0.106 0.089 0.530 152 V N 0.538 120.227 119.914 -0.375 0.000 2.686 152 V HA 0.170 4.309 4.120 -0.161 -0.116 0.306 152 V C -1.965 173.735 176.094 -0.657 0.000 1.065 152 V CA -0.486 61.614 62.300 -0.334 0.000 0.894 152 V CB 3.175 34.868 31.823 -0.217 0.000 1.004 152 V HN 0.252 8.093 8.190 -0.581 0.000 0.424 153 Y N 5.232 125.359 120.300 -0.289 0.000 2.541 153 Y HA 0.215 4.795 4.550 -0.207 -0.155 0.350 153 Y C -0.451 175.379 175.900 -0.117 0.000 1.075 153 Y CA -1.593 56.345 58.100 -0.269 0.000 1.302 153 Y CB 0.872 39.005 38.460 -0.546 0.000 1.094 153 Y HN 0.249 8.380 8.280 -0.087 0.097 0.579 154 M N 3.599 123.190 119.600 -0.014 0.000 2.252 154 M HA 0.188 4.930 4.480 0.060 -0.226 0.333 154 M C -0.128 176.214 176.300 0.070 0.000 1.111 154 M CA 1.878 57.187 55.300 0.015 0.000 1.140 154 M CB 1.219 33.767 32.600 -0.087 0.000 1.538 154 M HN 0.274 8.495 8.290 -0.116 0.000 0.448 155 I N -4.875 115.756 120.570 0.101 0.000 3.466 155 I HA 0.614 4.997 4.170 0.079 -0.166 0.311 155 I C -1.845 174.318 176.117 0.077 0.000 1.155 155 I CA -3.263 58.097 61.300 0.099 0.000 0.959 155 I CB 3.884 41.965 38.000 0.136 0.000 1.332 155 I HN 0.926 9.116 8.210 0.113 0.088 0.483 156 D N -1.691 118.746 120.400 0.062 0.000 2.788 156 D HA 0.482 5.155 4.640 0.056 0.000 0.289 156 D C -1.332 174.990 176.300 0.037 0.000 1.340 156 D CA -1.345 52.684 54.000 0.049 0.000 0.831 156 D CB 0.306 41.130 40.800 0.039 0.000 1.103 156 D HN 0.346 8.828 8.370 0.058 -0.077 0.476 157 S N -1.734 113.991 115.700 0.043 0.000 2.562 157 S HA 0.151 4.619 4.470 -0.003 0.000 0.274 157 S C -1.211 173.417 174.600 0.046 0.000 1.160 157 S CA -0.468 57.746 58.200 0.023 0.000 0.933 157 S CB 3.223 66.437 63.200 0.024 0.000 1.100 157 S HN -0.481 7.814 8.310 0.073 0.060 0.468 158 V N 5.894 125.777 119.914 -0.050 0.000 2.054 158 V HA -0.094 3.915 4.120 -0.186 0.000 0.243 158 V C -0.290 175.943 176.094 0.232 0.000 1.480 158 V CA 0.022 62.277 62.300 -0.075 0.000 1.440 158 V CB -1.808 29.808 31.823 -0.345 0.000 1.489 158 V HN 0.711 8.853 8.190 -0.080 0.000 0.502 159 L N 4.283 125.690 121.223 0.306 0.000 2.654 159 L HA -0.281 4.081 4.340 0.036 0.000 0.309 159 L C -0.811 176.215 176.870 0.260 0.000 1.267 159 L CA 1.832 56.662 54.840 -0.017 0.000 0.866 159 L CB 0.255 41.827 42.059 -0.811 0.000 1.108 159 L HN -0.345 8.062 8.230 0.357 0.037 0.516 160 M N -0.966 118.821 119.600 0.312 0.000 2.446 160 M HA 0.426 4.973 4.480 0.111 0.000 0.294 160 M C -2.950 172.928 176.300 -0.703 0.000 1.158 160 M CA -3.255 52.054 55.300 0.015 0.000 0.899 160 M CB 2.761 35.341 32.600 -0.033 0.000 1.687 160 M HN -0.207 8.315 8.290 0.387 0.000 0.455 161 P HA 0.352 3.641 4.420 -1.885 0.000 0.275 161 P C -1.669 175.304 177.300 -0.545 0.000 1.276 161 P CA -1.814 60.650 63.100 -1.060 0.000 0.782 161 P CB -0.377 30.990 31.700 -0.554 0.000 0.851 162 P HA 0.058 4.354 4.420 -0.207 0.000 0.235 162 P C -1.229 175.960 177.300 -0.184 0.000 1.765 162 P CA -0.897 62.053 63.100 -0.249 0.000 1.034 162 P CB -1.361 30.232 31.700 -0.179 0.000 1.984 163 A N 0.000 122.716 122.820 -0.174 0.000 2.254 163 A HA 0.000 4.263 4.320 -0.095 0.000 0.244 163 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 163 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 163 A HN 0.000 7.979 8.150 -0.193 0.055 0.486