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 1cl3_1_A DATA FIRST_RESID 4 DATA SEQUENCE VVPDQRSKFE NEEFFRKLSR ECEIKYTGFR DRPHEERQTR FQNACRDGRS DATA SEQUENCE EIAFVATGTN LSLQFFPASW QGEQRQTPSR EYVDLEREAG KVYLKAPMIL DATA SEQUENCE NGVCVIWKGW IDLHRLDGMG CLEFDEERAQ QEDALAQQ 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 4 V HA 0.000 4.129 4.120 0.014 0.000 0.244 4 V C 0.000 176.104 176.094 0.017 0.000 1.182 4 V CA 0.000 62.308 62.300 0.014 0.000 1.235 4 V CB 0.000 31.831 31.823 0.014 0.000 1.184 5 V N 5.518 125.444 119.914 0.021 0.000 2.655 5 V HA 0.193 4.326 4.120 0.021 0.000 0.300 5 V C -0.207 175.904 176.094 0.028 0.000 1.044 5 V CA -1.902 60.412 62.300 0.024 0.000 1.095 5 V CB 1.059 32.898 31.823 0.027 0.000 0.952 5 V HN 0.409 8.612 8.190 0.022 0.000 0.485 6 P HA 0.114 4.552 4.420 0.031 0.000 0.242 6 P C -0.292 177.033 177.300 0.042 0.000 1.197 6 P CA 0.893 64.012 63.100 0.032 0.000 0.765 6 P CB -0.196 31.521 31.700 0.028 0.000 0.936 7 D N -2.556 117.869 120.400 0.042 0.000 2.363 7 D HA -0.172 4.498 4.640 0.050 0.000 0.220 7 D C 1.388 177.729 176.300 0.069 0.000 0.994 7 D CA 1.803 55.834 54.000 0.051 0.000 0.890 7 D CB -1.303 39.524 40.800 0.044 0.000 0.906 7 D HN 0.488 8.784 8.370 0.037 0.097 0.530 8 Q N 0.546 120.386 119.800 0.067 0.000 1.990 8 Q HA -0.230 4.171 4.340 0.101 0.000 0.195 8 Q C 1.973 178.036 176.000 0.105 0.000 0.977 8 Q CA 2.961 58.815 55.803 0.084 0.000 0.828 8 Q CB 0.085 28.859 28.738 0.059 0.000 0.896 8 Q HN -0.809 7.429 8.270 0.054 0.064 0.447 9 R N 0.054 120.599 120.500 0.077 0.000 2.117 9 R HA -0.379 4.013 4.340 0.087 0.000 0.243 9 R C 2.337 178.733 176.300 0.160 0.000 1.143 9 R CA 3.090 59.250 56.100 0.099 0.000 0.968 9 R CB -0.286 30.047 30.300 0.056 0.000 0.863 9 R HN 0.343 8.644 8.270 0.052 0.000 0.444 10 S N -1.693 114.076 115.700 0.116 0.000 2.356 10 S HA -0.286 4.457 4.470 0.099 -0.214 0.223 10 S C 1.654 176.328 174.600 0.124 0.000 1.032 10 S CA 3.871 62.134 58.200 0.104 0.000 1.005 10 S CB -0.086 63.157 63.200 0.070 0.000 0.867 10 S HN -0.497 7.852 8.310 0.090 0.015 0.449 11 K N 1.330 121.811 120.400 0.135 0.000 2.057 11 K HA -0.189 4.370 4.320 0.096 -0.180 0.207 11 K C 2.246 178.984 176.600 0.230 0.000 1.049 11 K CA 2.445 58.818 56.287 0.143 0.000 0.931 11 K CB -0.700 31.880 32.500 0.133 0.000 0.714 11 K HN -0.847 7.479 8.250 0.126 0.000 0.440 12 F N 0.653 120.664 119.950 0.101 0.000 2.134 12 F HA -0.408 4.199 4.527 0.134 0.000 0.299 12 F C 0.236 176.097 175.800 0.101 0.000 1.097 12 F CA 3.318 61.334 58.000 0.028 0.000 1.264 12 F CB 0.435 39.331 39.000 -0.172 0.000 1.001 12 F HN -0.581 7.912 8.300 0.322 0.000 0.479 13 E N -3.691 116.622 120.200 0.189 0.000 2.208 13 E HA -0.240 4.062 4.350 -0.081 0.000 0.193 13 E C 0.862 177.461 176.600 -0.001 0.000 0.988 13 E CA 1.992 58.428 56.400 0.060 0.000 0.828 13 E CB 0.391 30.190 29.700 0.165 0.000 0.763 13 E HN 0.062 8.616 8.360 0.323 0.000 0.478 14 N N -2.611 116.110 118.700 0.035 0.000 2.322 14 N HA 0.029 4.766 4.740 -0.005 0.000 0.181 14 N C 0.259 175.757 175.510 -0.021 0.000 1.088 14 N CA 0.164 53.219 53.050 0.008 0.000 0.885 14 N CB 0.820 39.317 38.487 0.017 0.000 1.013 14 N HN -0.535 7.890 8.380 0.076 0.000 0.472 15 E N 1.124 121.319 120.200 -0.008 0.000 2.217 15 E HA 0.002 4.270 4.350 -0.136 0.000 0.279 15 E C 0.351 176.758 176.600 -0.322 0.000 1.068 15 E CA -0.108 56.193 56.400 -0.165 0.000 0.882 15 E CB -0.543 29.011 29.700 -0.244 0.000 1.039 15 E HN 0.044 8.352 8.360 0.077 0.098 0.418 16 E N 4.550 124.605 120.200 -0.243 0.000 2.482 16 E HA -0.273 3.979 4.350 -0.163 0.000 0.196 16 E C 0.471 176.864 176.600 -0.344 0.000 1.047 16 E CA 1.910 58.179 56.400 -0.219 0.000 0.869 16 E CB -0.148 29.479 29.700 -0.121 0.000 0.836 16 E HN 0.355 8.611 8.360 -0.172 0.000 0.520 17 F N -0.007 119.562 119.950 -0.636 0.000 2.346 17 F HA -0.291 4.030 4.527 -0.344 0.000 0.301 17 F C 0.173 175.641 175.800 -0.554 0.000 1.070 17 F CA 1.659 59.310 58.000 -0.581 0.000 1.407 17 F CB -0.387 38.243 39.000 -0.616 0.000 1.072 17 F HN -0.138 7.854 8.300 -0.404 0.066 0.543 18 F N -1.079 118.516 119.950 -0.592 0.000 2.094 18 F HA -0.287 3.695 4.527 -0.909 0.000 0.291 18 F C 2.027 177.595 175.800 -0.386 0.000 1.109 18 F CA 3.642 61.272 58.000 -0.617 0.000 1.221 18 F CB -1.170 37.580 39.000 -0.416 0.000 1.014 18 F HN -0.917 6.529 8.300 -1.319 0.062 0.473 19 R N -1.143 119.304 120.500 -0.088 0.000 2.096 19 R HA -0.336 3.965 4.340 -0.065 0.000 0.235 19 R C 2.282 178.504 176.300 -0.129 0.000 1.127 19 R CA 2.338 58.386 56.100 -0.087 0.000 0.968 19 R CB -1.347 28.918 30.300 -0.058 0.000 0.861 19 R HN -0.288 7.952 8.270 -0.050 0.000 0.440 20 K N -2.379 117.929 120.400 -0.153 0.000 2.147 20 K HA -0.233 4.032 4.320 -0.092 0.000 0.205 20 K C 1.144 177.658 176.600 -0.144 0.000 1.049 20 K CA 2.587 58.804 56.287 -0.117 0.000 0.936 20 K CB 0.083 32.539 32.500 -0.074 0.000 0.722 20 K HN -0.333 7.809 8.250 -0.180 0.000 0.446 21 L N -7.976 113.113 121.223 -0.223 0.000 2.966 21 L HA 0.278 4.438 4.340 -0.300 0.000 0.262 21 L C 0.366 177.028 176.870 -0.346 0.000 1.068 21 L CA -0.121 54.551 54.840 -0.279 0.000 1.004 21 L CB 2.637 44.617 42.059 -0.131 0.000 1.629 21 L HN -0.755 7.276 8.230 -0.307 0.016 0.542 22 S N 0.466 115.979 115.700 -0.313 0.000 4.085 22 S HA -0.013 4.375 4.470 -0.119 0.011 0.189 22 S C -1.038 173.501 174.600 -0.102 0.000 1.392 22 S CA 0.150 58.259 58.200 -0.152 0.000 0.972 22 S CB -1.689 61.494 63.200 -0.028 0.000 1.482 22 S HN 0.197 8.160 8.310 -0.421 0.095 0.446 23 R N 1.411 121.823 120.500 -0.146 0.000 2.846 23 R HA 0.241 4.549 4.340 -0.053 0.000 0.263 23 R C -1.333 174.916 176.300 -0.086 0.000 1.080 23 R CA -1.544 54.501 56.100 -0.092 0.000 0.961 23 R CB 3.526 33.770 30.300 -0.093 0.000 1.231 23 R HN -0.046 8.014 8.270 -0.235 0.069 0.465 24 E N 0.707 120.880 120.200 -0.046 0.000 2.383 24 E HA -0.204 4.135 4.350 -0.017 0.000 0.257 24 E C -1.353 175.228 176.600 -0.031 0.000 1.079 24 E CA 1.075 57.462 56.400 -0.022 0.000 0.934 24 E CB -1.633 28.072 29.700 0.008 0.000 0.978 24 E HN 0.227 8.566 8.360 -0.034 0.000 0.462 25 C N 5.209 124.506 119.300 -0.005 0.000 2.802 25 C HA 0.191 4.652 4.460 0.002 0.000 0.307 25 C C -0.930 174.109 174.990 0.083 0.000 1.222 25 C CA -0.899 58.142 59.018 0.039 0.000 1.580 25 C CB 4.274 32.010 27.740 -0.007 0.000 2.119 25 C HN -0.194 8.045 8.230 0.015 0.000 0.479 26 E N 1.797 122.035 120.200 0.063 0.000 2.392 26 E HA 0.092 4.499 4.350 -0.090 -0.112 0.264 26 E C -0.566 176.050 176.600 0.026 0.000 1.024 26 E CA 0.916 57.314 56.400 -0.003 0.000 0.903 26 E CB 0.297 30.001 29.700 0.007 0.000 0.963 26 E HN 0.419 8.815 8.360 0.061 0.000 0.432 27 I N -4.026 116.482 120.570 -0.103 0.000 2.969 27 I HA 0.903 5.178 4.170 -0.085 -0.157 0.307 27 I C -2.112 173.945 176.117 -0.101 0.000 1.149 27 I CA -2.224 59.004 61.300 -0.120 0.000 1.008 27 I CB 4.637 42.516 38.000 -0.201 0.000 1.232 27 I HN 0.679 8.658 8.210 -0.187 0.119 0.435 28 K N -1.355 119.006 120.400 -0.067 0.000 2.523 28 K HA 0.548 5.022 4.320 0.008 -0.149 0.257 28 K C -1.990 174.612 176.600 0.002 0.000 0.932 28 K CA -1.614 54.666 56.287 -0.013 0.000 0.812 28 K CB 3.848 36.343 32.500 -0.008 0.000 1.326 28 K HN -0.312 7.883 8.250 -0.092 0.000 0.433 29 Y N 4.409 124.668 120.300 -0.067 0.000 2.397 29 Y HA -0.057 4.428 4.550 -0.108 0.000 0.335 29 Y C 0.086 175.925 175.900 -0.102 0.000 1.213 29 Y CA 1.024 59.065 58.100 -0.099 0.000 1.391 29 Y CB 1.054 39.434 38.460 -0.134 0.000 1.293 29 Y HN -0.262 8.131 8.280 0.188 0.000 0.557 30 T N 7.364 121.356 114.554 -0.937 0.000 2.737 30 T HA 0.027 4.171 4.350 -0.343 0.000 0.296 30 T C -0.730 173.693 174.700 -0.462 0.000 0.922 30 T CA 1.064 62.805 62.100 -0.598 0.000 1.079 30 T CB -0.450 68.065 68.868 -0.588 0.000 0.892 30 T HN 0.208 7.575 8.240 -1.454 0.000 0.514 31 G N 4.202 112.885 108.800 -0.195 0.000 2.600 31 G HA2 0.115 3.950 3.960 -0.208 0.000 0.293 31 G HA3 0.115 4.168 3.960 0.155 0.000 0.293 31 G C -2.335 172.450 174.900 -0.193 0.000 1.408 31 G CA 0.179 45.220 45.100 -0.097 0.000 0.782 31 G HN -0.393 7.789 8.290 -0.181 0.000 0.482 32 F N 0.756 120.746 119.950 0.066 0.000 2.515 32 F HA 0.146 4.691 4.527 0.029 0.000 0.353 32 F C 0.478 176.309 175.800 0.053 0.000 1.213 32 F CA -1.303 56.723 58.000 0.043 0.000 1.194 32 F CB -0.487 38.533 39.000 0.032 0.000 1.488 32 F HN 0.141 8.538 8.300 0.161 0.000 0.619 33 R N 3.269 123.876 120.500 0.178 0.000 2.200 33 R HA -0.381 4.393 4.340 0.139 -0.350 0.234 33 R C -0.654 175.731 176.300 0.142 0.000 1.127 33 R CA 2.543 58.726 56.100 0.139 0.000 0.989 33 R CB 0.067 30.423 30.300 0.093 0.000 0.869 33 R HN -0.521 7.818 8.270 0.115 0.000 0.459 34 D N -5.989 114.510 120.400 0.166 0.000 2.363 34 D HA -0.078 4.618 4.640 0.094 0.000 0.226 34 D C 0.072 176.430 176.300 0.097 0.000 1.020 34 D CA -0.099 53.972 54.000 0.117 0.000 0.892 34 D CB -0.805 40.062 40.800 0.110 0.000 0.900 34 D HN -0.291 8.173 8.370 0.217 0.036 0.531 35 R N 1.258 121.837 120.500 0.131 0.000 2.265 35 R HA 0.253 4.614 4.340 0.036 0.000 0.314 35 R C -1.877 174.474 176.300 0.084 0.000 1.053 35 R CA -2.327 53.824 56.100 0.085 0.000 0.931 35 R CB 0.120 30.494 30.300 0.124 0.000 1.024 35 R HN -0.115 8.040 8.270 0.190 0.229 0.457 36 P HA -0.173 4.343 4.420 0.161 0.000 0.272 36 P C 0.111 177.466 177.300 0.092 0.000 1.210 36 P CA 0.179 63.348 63.100 0.116 0.000 0.789 36 P CB 0.774 32.527 31.700 0.087 0.000 0.849 37 H N -0.394 118.700 119.070 0.040 0.000 2.538 37 H HA -0.372 4.212 4.556 0.046 0.000 0.294 37 H C 1.486 176.832 175.328 0.031 0.000 1.083 37 H CA 3.210 59.281 56.048 0.039 0.000 1.233 37 H CB -0.570 29.212 29.762 0.033 0.000 1.360 37 H HN 0.477 9.093 8.280 0.560 0.000 0.571 38 E N 0.323 120.183 120.200 -0.566 0.000 2.331 38 E HA -0.360 3.693 4.350 -0.495 0.000 0.199 38 E C 1.349 177.867 176.600 -0.137 0.000 1.008 38 E CA 2.272 58.431 56.400 -0.403 0.000 0.843 38 E CB -1.771 27.754 29.700 -0.292 0.000 0.761 38 E HN 0.546 8.497 8.360 -0.502 0.108 0.507 39 E N -1.285 118.890 120.200 -0.042 0.000 2.208 39 E HA -0.271 4.113 4.350 0.056 0.000 0.193 39 E C 2.339 178.980 176.600 0.068 0.000 0.988 39 E CA 2.032 58.464 56.400 0.053 0.000 0.828 39 E CB -0.458 29.315 29.700 0.122 0.000 0.763 39 E HN 0.126 8.405 8.360 -0.034 0.060 0.478 40 R N -0.533 119.968 120.500 0.000 0.000 2.083 40 R HA -0.446 3.863 4.340 -0.051 0.000 0.237 40 R C 2.186 178.331 176.300 -0.257 0.000 1.137 40 R CA 3.473 59.489 56.100 -0.140 0.000 0.951 40 R CB -0.547 29.652 30.300 -0.169 0.000 0.851 40 R HN 0.188 8.314 8.270 -0.011 0.138 0.434 41 Q N -1.774 117.944 119.800 -0.137 0.000 2.036 41 Q HA -0.095 4.173 4.340 -0.120 0.000 0.195 41 Q C 2.012 178.036 176.000 0.040 0.000 0.971 41 Q CA 2.717 58.479 55.803 -0.069 0.000 0.826 41 Q CB -0.601 28.109 28.738 -0.047 0.000 0.896 41 Q HN -0.395 7.808 8.270 -0.111 0.000 0.449 42 T N 2.875 117.443 114.554 0.023 0.000 2.746 42 T HA -0.403 4.117 4.350 0.036 -0.148 0.267 42 T C 2.105 176.841 174.700 0.059 0.000 1.039 42 T CA 4.874 66.996 62.100 0.037 0.000 1.142 42 T CB -0.457 68.421 68.868 0.016 0.000 0.866 42 T HN -0.367 7.865 8.240 -0.014 0.000 0.444 43 R N 1.259 121.819 120.500 0.099 0.000 2.092 43 R HA -0.187 4.346 4.340 0.043 -0.167 0.231 43 R C 2.144 178.433 176.300 -0.019 0.000 1.119 43 R CA 2.694 58.837 56.100 0.071 0.000 0.970 43 R CB -0.646 29.727 30.300 0.121 0.000 0.864 43 R HN -0.055 8.151 8.270 0.107 0.128 0.440 44 F N -0.737 119.074 119.950 -0.232 0.000 2.102 44 F HA -0.334 3.919 4.527 -0.458 0.000 0.298 44 F C 2.213 177.763 175.800 -0.417 0.000 1.105 44 F CA 3.594 61.392 58.000 -0.336 0.000 1.239 44 F CB -0.279 38.615 39.000 -0.177 0.000 0.991 44 F HN -0.756 7.827 8.300 0.472 0.000 0.474 45 Q N -1.388 118.396 119.800 -0.026 0.000 2.020 45 Q HA -0.441 3.785 4.340 -0.189 0.000 0.198 45 Q C 2.133 178.076 176.000 -0.095 0.000 0.974 45 Q CA 3.098 58.864 55.803 -0.061 0.000 0.829 45 Q CB -0.453 28.348 28.738 0.104 0.000 0.894 45 Q HN 0.245 8.579 8.270 0.106 0.000 0.433 46 N N 0.307 118.974 118.700 -0.054 0.000 2.289 46 N HA -0.295 4.417 4.740 -0.046 0.000 0.184 46 N C 1.734 177.183 175.510 -0.101 0.000 1.016 46 N CA 2.720 55.737 53.050 -0.056 0.000 0.872 46 N CB -0.984 37.491 38.487 -0.021 0.000 0.973 46 N HN -0.031 8.338 8.380 -0.020 0.000 0.433 47 A N -0.870 121.860 122.820 -0.150 0.000 2.030 47 A HA 0.029 4.662 4.320 -0.095 -0.371 0.215 47 A C 1.241 178.714 177.584 -0.185 0.000 1.164 47 A CA 1.788 53.733 52.037 -0.154 0.000 0.697 47 A CB -0.220 18.639 19.000 -0.235 0.000 0.827 47 A HN -0.185 7.839 8.150 -0.171 0.024 0.457 48 C N -1.413 117.711 119.300 -0.294 0.000 2.429 48 C HA -0.388 3.983 4.460 -0.148 0.000 0.277 48 C C 1.801 176.724 174.990 -0.112 0.000 1.262 48 C CA 4.461 63.312 59.018 -0.279 0.000 1.733 48 C CB -0.400 26.865 27.740 -0.791 0.000 2.010 48 C HN -0.163 7.659 8.230 -0.352 0.197 0.483 49 R N -2.393 118.038 120.500 -0.114 0.000 2.081 49 R HA -0.256 4.030 4.340 -0.090 0.000 0.235 49 R C -0.691 175.485 176.300 -0.206 0.000 1.131 49 R CA 2.545 58.575 56.100 -0.117 0.000 0.960 49 R CB -0.285 29.962 30.300 -0.089 0.000 0.856 49 R HN -0.623 7.573 8.270 -0.124 0.000 0.436 50 D N -1.291 118.980 120.400 -0.215 0.000 2.500 50 D HA 0.187 4.622 4.640 -0.341 0.000 0.219 50 D C 0.951 177.057 176.300 -0.323 0.000 1.137 50 D CA -1.552 52.271 54.000 -0.295 0.000 0.946 50 D CB -1.255 39.368 40.800 -0.295 0.000 1.022 50 D HN -0.673 7.591 8.370 -0.176 0.000 0.518 51 G N 1.284 109.797 108.800 -0.478 0.000 3.079 51 G HA2 -0.248 3.426 3.960 -0.476 0.000 0.205 51 G HA3 -0.248 2.837 3.960 -1.458 0.000 0.205 51 G C -0.972 173.337 174.900 -0.986 0.000 1.203 51 G CA -0.035 44.487 45.100 -0.964 0.000 0.929 51 G HN 0.081 8.087 8.290 -0.472 0.000 0.498 52 R N -0.209 120.009 120.500 -0.470 0.000 3.171 52 R HA 0.257 4.561 4.340 -0.336 -0.165 0.241 52 R C -0.976 175.235 176.300 -0.148 0.000 1.421 52 R CA -1.415 54.495 56.100 -0.316 0.000 1.444 52 R CB -0.804 29.309 30.300 -0.310 0.000 1.247 52 R HN -0.299 7.560 8.270 -0.390 0.177 0.636 53 S N 1.629 117.331 115.700 0.004 0.000 2.545 53 S HA -0.044 4.519 4.470 0.156 0.000 0.275 53 S C -0.637 173.864 174.600 -0.164 0.000 1.299 53 S CA -0.440 57.816 58.200 0.093 0.000 1.048 53 S CB 1.199 64.599 63.200 0.333 0.000 0.938 53 S HN -0.428 7.885 8.310 0.057 0.032 0.496 54 E N 6.010 125.989 120.200 -0.367 0.000 2.166 54 E HA 0.260 4.418 4.350 -0.321 0.000 0.275 54 E C -1.699 174.613 176.600 -0.480 0.000 0.941 54 E CA -0.653 55.510 56.400 -0.395 0.000 0.784 54 E CB 2.148 31.625 29.700 -0.372 0.000 1.115 54 E HN 0.276 8.310 8.360 -0.543 0.000 0.399 55 I N 2.465 122.810 120.570 -0.376 0.000 3.006 55 I HA 0.655 4.736 4.170 -0.319 -0.102 0.306 55 I C -3.079 172.872 176.117 -0.276 0.000 1.250 55 I CA -1.882 59.235 61.300 -0.305 0.000 0.996 55 I CB 4.356 42.242 38.000 -0.189 0.000 1.261 55 I HN -0.185 7.807 8.210 -0.364 0.000 0.442 56 A N 2.698 125.373 122.820 -0.240 0.000 2.569 56 A HA 0.420 4.577 4.320 -0.272 0.000 0.290 56 A C -2.269 175.158 177.584 -0.262 0.000 1.136 56 A CA -1.511 50.389 52.037 -0.227 0.000 0.710 56 A CB 3.483 22.426 19.000 -0.094 0.000 1.303 56 A HN -0.175 7.853 8.150 -0.203 0.000 0.413 57 F N -1.964 118.028 119.950 0.069 0.000 2.420 57 F HA 0.288 5.000 4.527 0.040 -0.161 0.352 57 F C 0.720 176.532 175.800 0.019 0.000 1.108 57 F CA 0.557 58.586 58.000 0.049 0.000 1.162 57 F CB 0.424 39.463 39.000 0.064 0.000 1.118 57 F HN -0.473 7.909 8.300 0.137 0.000 0.510 58 V N 5.660 125.672 119.914 0.163 0.000 2.332 58 V HA -0.416 3.743 4.120 0.065 0.000 0.248 58 V C 1.234 177.386 176.094 0.097 0.000 1.055 58 V CA 3.149 65.503 62.300 0.091 0.000 1.038 58 V CB -0.072 31.783 31.823 0.053 0.000 0.651 58 V HN -0.081 8.199 8.190 0.149 0.000 0.450 59 A N -1.771 121.117 122.820 0.114 0.000 1.933 59 A HA -0.241 4.107 4.320 0.047 0.000 0.218 59 A C -0.093 177.534 177.584 0.070 0.000 1.175 59 A CA 2.159 54.237 52.037 0.068 0.000 0.628 59 A CB 0.139 19.162 19.000 0.039 0.000 0.814 59 A HN 0.399 8.631 8.150 0.147 0.006 0.444 60 T N -2.469 112.156 114.554 0.120 0.000 2.885 60 T HA 0.090 4.480 4.350 0.067 0.000 0.285 60 T C 0.065 174.843 174.700 0.131 0.000 1.019 60 T CA -0.987 61.178 62.100 0.107 0.000 1.010 60 T CB 2.621 71.550 68.868 0.102 0.000 1.022 60 T HN -0.774 7.487 8.240 0.194 0.096 0.466 61 G N 1.360 110.212 108.800 0.087 0.000 2.882 61 G HA2 -0.116 3.880 3.960 0.061 0.000 0.206 61 G HA3 -0.116 3.871 3.960 0.046 0.000 0.206 61 G C -0.356 174.596 174.900 0.087 0.000 1.155 61 G CA 0.641 45.782 45.100 0.068 0.000 0.800 61 G HN 0.364 8.695 8.290 0.067 0.000 0.524 62 T N 2.946 117.588 114.554 0.147 0.000 2.926 62 T HA -0.105 4.313 4.350 0.115 0.000 0.307 62 T C -1.271 173.528 174.700 0.165 0.000 1.059 62 T CA 0.882 63.089 62.100 0.178 0.000 1.122 62 T CB 0.690 69.728 68.868 0.284 0.000 0.972 62 T HN -0.428 7.792 8.240 0.168 0.121 0.545 63 N N 3.196 121.951 118.700 0.091 0.000 2.260 63 N HA 0.252 5.060 4.740 -0.037 -0.091 0.293 63 N C -1.635 173.855 175.510 -0.034 0.000 1.058 63 N CA -0.842 52.204 53.050 -0.008 0.000 0.824 63 N CB 3.315 41.769 38.487 -0.055 0.000 1.551 63 N HN -0.186 8.245 8.380 0.085 0.000 0.475 64 L N 2.672 123.815 121.223 -0.134 0.000 2.381 64 L HA 0.426 4.700 4.340 -0.110 0.000 0.274 64 L C -0.885 175.790 176.870 -0.325 0.000 0.988 64 L CA -0.900 53.822 54.840 -0.198 0.000 0.824 64 L CB 2.789 44.694 42.059 -0.257 0.000 1.263 64 L HN 0.745 8.855 8.230 -0.200 0.000 0.410 65 S N 2.752 118.306 115.700 -0.244 0.000 2.578 65 S HA 0.489 4.791 4.470 -0.281 0.000 0.283 65 S C -0.719 173.730 174.600 -0.252 0.000 1.195 65 S CA -1.209 56.846 58.200 -0.242 0.000 1.050 65 S CB 1.106 64.214 63.200 -0.154 0.000 1.012 65 S HN 0.125 8.332 8.310 -0.172 0.000 0.511 66 L N -1.786 119.296 121.223 -0.235 0.000 2.568 66 L HA 0.519 4.783 4.340 -0.128 0.000 0.257 66 L C -1.875 174.947 176.870 -0.081 0.000 1.024 66 L CA -0.363 54.380 54.840 -0.161 0.000 0.854 66 L CB 2.662 44.570 42.059 -0.252 0.000 1.460 66 L HN 0.000 8.097 8.230 -0.222 0.000 0.409 67 Q N -0.859 118.912 119.800 -0.047 0.000 2.275 67 Q HA 0.672 4.983 4.340 -0.455 -0.245 0.266 67 Q C -0.583 175.361 176.000 -0.093 0.000 1.002 67 Q CA -0.961 54.715 55.803 -0.212 0.000 0.761 67 Q CB 1.839 30.468 28.738 -0.182 0.000 1.255 67 Q HN 0.033 8.299 8.270 -0.007 0.000 0.446 68 F N 4.275 124.243 119.950 0.030 0.000 2.204 68 F HA 0.164 4.743 4.527 0.088 0.000 0.276 68 F C 0.113 176.024 175.800 0.184 0.000 1.085 68 F CA -0.371 57.685 58.000 0.094 0.000 1.160 68 F CB 0.370 39.426 39.000 0.094 0.000 1.091 68 F HN -0.076 7.213 8.300 -1.686 0.000 0.522 69 F N -0.237 119.644 119.950 -0.115 0.000 2.872 69 F HA 0.393 4.886 4.527 -0.056 0.000 0.365 69 F C -3.164 172.537 175.800 -0.164 0.000 1.296 69 F CA -3.901 54.072 58.000 -0.045 0.000 1.199 69 F CB 0.645 39.718 39.000 0.123 0.000 1.687 69 F HN -0.642 7.492 8.300 -0.277 0.000 0.604 70 P HA 0.234 4.467 4.420 -0.570 -0.155 0.282 70 P C -1.046 175.843 177.300 -0.685 0.000 1.249 70 P CA -1.053 61.673 63.100 -0.623 0.000 0.806 70 P CB 1.464 32.874 31.700 -0.484 0.000 0.984 71 A N 5.077 127.582 122.820 -0.525 0.000 1.873 71 A HA -0.264 3.748 4.320 -0.512 0.000 0.218 71 A C -0.182 177.245 177.584 -0.262 0.000 1.193 71 A CA 2.256 54.054 52.037 -0.397 0.000 0.629 71 A CB 0.255 19.123 19.000 -0.220 0.000 0.826 71 A HN 0.994 8.769 8.150 -0.423 0.122 0.447 72 S N -4.584 110.995 115.700 -0.202 0.000 2.683 72 S HA 0.069 4.501 4.470 -0.062 0.000 0.278 72 S C -0.896 173.682 174.600 -0.036 0.000 1.059 72 S CA -1.037 57.114 58.200 -0.081 0.000 0.847 72 S CB 0.825 64.007 63.200 -0.030 0.000 1.078 72 S HN -0.436 7.731 8.310 -0.238 0.000 0.456 73 W N 4.637 125.878 121.300 -0.099 0.000 2.702 73 W HA 0.141 4.744 4.660 -0.095 0.000 0.310 73 W C -0.187 176.294 176.519 -0.063 0.000 1.084 73 W CA 1.241 58.536 57.345 -0.084 0.000 1.511 73 W CB 0.285 29.699 29.460 -0.075 0.000 1.223 73 W HN 0.205 8.509 8.180 0.208 0.000 0.482 74 Q N -0.774 119.308 119.800 0.470 0.000 2.360 74 Q HA 0.084 4.631 4.340 0.346 0.000 0.202 74 Q C 0.311 176.389 176.000 0.131 0.000 0.915 74 Q CA -0.532 55.437 55.803 0.278 0.000 0.943 74 Q CB 0.385 29.200 28.738 0.127 0.000 1.064 74 Q HN -0.122 8.387 8.270 0.397 0.000 0.511 75 G N 0.972 109.835 108.800 0.105 0.000 2.554 75 G HA2 -0.203 3.783 3.960 0.044 0.000 0.238 75 G HA3 -0.203 3.851 3.960 0.037 -0.072 0.238 75 G C -0.829 174.092 174.900 0.035 0.000 1.259 75 G CA -0.214 44.916 45.100 0.050 0.000 0.843 75 G HN -0.619 7.680 8.290 0.135 0.072 0.582 76 E N 0.532 120.747 120.200 0.024 0.000 2.370 76 E HA -0.079 4.282 4.350 0.018 0.000 0.194 76 E C -0.071 176.535 176.600 0.010 0.000 1.057 76 E CA -0.444 55.967 56.400 0.017 0.000 1.011 76 E CB -0.219 29.491 29.700 0.017 0.000 1.132 76 E HN 0.147 8.521 8.360 0.023 0.000 0.450 77 Q N 0.523 120.326 119.800 0.006 0.000 3.001 77 Q HA -0.204 4.142 4.340 0.009 0.000 0.190 77 Q C -0.239 175.761 176.000 0.001 0.000 1.201 77 Q CA 0.567 56.372 55.803 0.004 0.000 1.308 77 Q CB 0.064 28.800 28.738 -0.003 0.000 1.467 77 Q HN -0.212 7.967 8.270 0.006 0.095 0.706 78 R N 0.008 120.509 120.500 0.002 0.000 2.596 78 R HA 0.076 4.419 4.340 0.004 0.000 0.267 78 R C -0.113 176.185 176.300 -0.004 0.000 1.026 78 R CA -0.744 55.358 56.100 0.003 0.000 1.087 78 R CB 0.923 31.230 30.300 0.012 0.000 1.132 78 R HN 0.055 8.327 8.270 0.004 0.000 0.531 79 Q N -1.194 118.605 119.800 -0.001 0.000 2.265 79 Q HA -0.059 4.269 4.340 -0.020 0.000 0.217 79 Q C -0.439 175.566 176.000 0.008 0.000 0.916 79 Q CA -0.247 55.552 55.803 -0.006 0.000 0.948 79 Q CB -0.322 28.414 28.738 -0.002 0.000 1.020 79 Q HN 0.071 8.343 8.270 0.003 0.000 0.462 80 T N 3.189 117.753 114.554 0.016 0.000 2.919 80 T HA 0.138 4.517 4.350 0.048 0.000 0.302 80 T C -0.927 173.804 174.700 0.051 0.000 1.031 80 T CA -2.273 59.851 62.100 0.040 0.000 1.127 80 T CB 0.866 69.761 68.868 0.045 0.000 0.952 80 T HN -0.475 7.635 8.240 0.010 0.136 0.540 81 P HA 0.169 4.639 4.420 0.084 0.000 0.293 81 P C -1.366 176.051 177.300 0.195 0.000 1.298 81 P CA -0.987 62.207 63.100 0.156 0.000 0.757 81 P CB 1.095 32.981 31.700 0.310 0.000 1.262 82 S N -0.854 115.028 115.700 0.303 0.000 2.439 82 S HA -0.005 4.667 4.470 0.337 0.000 0.282 82 S C 0.850 175.664 174.600 0.356 0.000 1.170 82 S CA -0.801 57.618 58.200 0.366 0.000 1.054 82 S CB 0.455 63.912 63.200 0.429 0.000 0.956 82 S HN 0.195 8.722 8.310 0.361 0.000 0.490 83 R N 7.772 128.429 120.500 0.262 0.000 2.105 83 R HA -0.345 4.024 4.340 0.049 0.000 0.239 83 R C 1.623 177.966 176.300 0.071 0.000 1.135 83 R CA 2.562 58.729 56.100 0.111 0.000 0.967 83 R CB -0.401 29.950 30.300 0.084 0.000 0.861 83 R HN 0.756 9.214 8.270 0.313 0.000 0.442 84 E N -3.042 117.246 120.200 0.147 0.000 2.209 84 E HA -0.303 4.264 4.350 0.014 -0.208 0.196 84 E C 2.070 178.720 176.600 0.084 0.000 0.993 84 E CA 2.403 58.854 56.400 0.085 0.000 0.819 84 E CB -0.398 29.373 29.700 0.118 0.000 0.745 84 E HN -0.116 8.376 8.360 0.241 0.012 0.477 85 Y N -1.002 119.341 120.300 0.071 0.000 2.263 85 Y HA -0.200 4.312 4.550 -0.065 0.000 0.292 85 Y C 0.891 176.805 175.900 0.023 0.000 1.130 85 Y CA 2.536 60.646 58.100 0.016 0.000 1.179 85 Y CB -0.027 38.470 38.460 0.061 0.000 0.998 85 Y HN -0.345 7.999 8.280 0.350 0.146 0.532 86 V N -2.722 116.773 119.914 -0.697 0.000 3.623 86 V HA -0.075 3.638 4.120 -0.677 0.000 0.271 86 V C 0.174 176.122 176.094 -0.245 0.000 1.248 86 V CA -0.016 61.898 62.300 -0.643 0.000 1.156 86 V CB -1.292 30.139 31.823 -0.653 0.000 0.870 86 V HN -0.672 7.221 8.190 -0.495 0.000 0.453 87 D N 0.026 120.338 120.400 -0.146 0.000 2.339 87 D HA -0.052 4.546 4.640 -0.070 0.000 0.217 87 D C 0.053 176.328 176.300 -0.042 0.000 1.050 87 D CA 1.471 55.427 54.000 -0.073 0.000 0.856 87 D CB -0.421 40.350 40.800 -0.049 0.000 0.922 87 D HN -0.459 7.632 8.370 -0.135 0.198 0.518 88 L N -8.175 113.022 121.223 -0.043 0.000 3.039 88 L HA 0.365 4.742 4.340 0.061 0.000 0.269 88 L C 0.692 177.612 176.870 0.083 0.000 1.169 88 L CA 0.613 55.471 54.840 0.030 0.000 0.986 88 L CB 0.152 42.176 42.059 -0.059 0.000 1.377 88 L HN -0.971 7.131 8.230 -0.081 0.080 0.575 89 E N 0.920 121.136 120.200 0.027 0.000 2.122 89 E HA -0.142 4.512 4.350 0.158 -0.209 0.190 89 E C 1.361 177.985 176.600 0.041 0.000 0.977 89 E CA 2.166 58.609 56.400 0.073 0.000 0.820 89 E CB 0.258 29.967 29.700 0.016 0.000 0.770 89 E HN -0.487 7.720 8.360 -0.054 0.121 0.462 90 R N -2.379 118.119 120.500 -0.004 0.000 2.189 90 R HA -0.211 4.127 4.340 -0.002 0.000 0.218 90 R C 1.402 177.710 176.300 0.013 0.000 1.074 90 R CA 1.864 57.962 56.100 -0.004 0.000 0.991 90 R CB -0.869 29.417 30.300 -0.024 0.000 0.883 90 R HN -0.678 7.572 8.270 -0.034 0.000 0.457 91 E N -0.197 120.020 120.200 0.030 0.000 2.546 91 E HA -0.119 4.240 4.350 0.015 0.000 0.307 91 E C 0.793 177.409 176.600 0.027 0.000 0.688 91 E CA 0.564 56.982 56.400 0.031 0.000 1.855 91 E CB -0.598 29.134 29.700 0.052 0.000 1.494 91 E HN -0.514 7.727 8.360 0.038 0.142 0.550 92 A N -1.821 121.018 122.820 0.033 0.000 2.234 92 A HA -0.134 4.172 4.320 -0.023 0.000 0.216 92 A C 0.137 177.737 177.584 0.028 0.000 1.167 92 A CA 0.975 53.011 52.037 -0.001 0.000 0.698 92 A CB -0.275 18.695 19.000 -0.049 0.000 0.779 92 A HN 0.298 8.482 8.150 0.056 0.000 0.475 93 G N -4.561 104.274 108.800 0.058 0.000 2.147 93 G HA2 -0.438 3.739 3.960 0.064 0.000 0.244 93 G HA3 -0.438 3.551 3.960 0.048 0.000 0.244 93 G C -1.389 173.588 174.900 0.128 0.000 1.005 93 G CA -0.048 45.094 45.100 0.071 0.000 0.713 93 G HN -0.025 8.202 8.290 0.064 0.101 0.515 94 K N -3.001 117.504 120.400 0.175 0.000 2.482 94 K HA 0.599 5.094 4.320 0.292 0.000 0.257 94 K C -1.752 175.065 176.600 0.363 0.000 0.969 94 K CA -1.675 54.776 56.287 0.273 0.000 0.842 94 K CB 4.555 37.200 32.500 0.240 0.000 1.359 94 K HN -0.918 7.402 8.250 0.160 0.027 0.441 95 V N 1.106 121.282 119.914 0.437 0.000 2.448 95 V HA 0.255 4.564 4.120 0.315 0.000 0.295 95 V C -1.606 174.704 176.094 0.359 0.000 1.025 95 V CA -1.100 61.424 62.300 0.373 0.000 0.859 95 V CB 1.840 33.896 31.823 0.388 0.000 0.988 95 V HN 0.147 8.622 8.190 0.475 0.000 0.431 96 Y N 3.931 124.294 120.300 0.105 0.000 2.615 96 Y HA 0.286 4.888 4.550 0.087 0.000 0.341 96 Y C -2.207 173.673 175.900 -0.033 0.000 1.089 96 Y CA -2.211 55.942 58.100 0.088 0.000 1.049 96 Y CB 2.990 41.569 38.460 0.199 0.000 1.296 96 Y HN -0.253 7.985 8.280 -0.069 0.000 0.470 97 L N -3.010 118.226 121.223 0.023 0.000 2.388 97 L HA 0.580 4.696 4.340 -0.374 0.000 0.264 97 L C -1.824 175.152 176.870 0.175 0.000 0.998 97 L CA -0.666 54.071 54.840 -0.172 0.000 0.817 97 L CB 3.455 45.213 42.059 -0.500 0.000 1.338 97 L HN 0.090 8.479 8.230 0.265 0.000 0.414 98 K N -0.120 120.365 120.400 0.142 0.000 2.482 98 K HA 0.740 5.433 4.320 0.322 -0.180 0.251 98 K C -1.485 175.248 176.600 0.222 0.000 0.936 98 K CA -1.152 55.279 56.287 0.240 0.000 0.791 98 K CB 2.679 35.307 32.500 0.213 0.000 1.213 98 K HN 0.047 8.313 8.250 0.026 0.000 0.428 99 A N 3.601 126.580 122.820 0.266 0.000 2.589 99 A HA 0.464 4.886 4.320 0.170 0.000 0.296 99 A C -3.451 174.243 177.584 0.183 0.000 1.062 99 A CA -1.261 50.901 52.037 0.208 0.000 0.686 99 A CB 2.479 21.611 19.000 0.220 0.000 1.282 99 A HN 0.669 9.022 8.150 0.339 0.000 0.404 100 P HA 0.363 4.974 4.420 0.081 -0.143 0.284 100 P C -1.710 175.630 177.300 0.066 0.000 1.432 100 P CA -0.650 62.498 63.100 0.081 0.000 0.929 100 P CB -0.391 31.339 31.700 0.051 0.000 1.158 101 M N 5.746 125.388 119.600 0.070 0.000 2.300 101 M HA 0.304 4.811 4.480 0.045 0.000 0.348 101 M C -1.630 174.693 176.300 0.038 0.000 1.151 101 M CA -0.831 54.500 55.300 0.051 0.000 1.046 101 M CB 2.941 35.568 32.600 0.045 0.000 1.647 101 M HN -0.488 7.860 8.290 0.098 0.000 0.451 102 I N 1.863 122.462 120.570 0.048 0.000 2.385 102 I HA 0.410 4.783 4.170 0.064 -0.164 0.294 102 I C -1.164 175.018 176.117 0.109 0.000 0.988 102 I CA -1.427 59.917 61.300 0.074 0.000 1.265 102 I CB 0.696 38.739 38.000 0.072 0.000 1.388 102 I HN 0.104 8.341 8.210 0.045 0.000 0.480 103 L N 4.564 125.895 121.223 0.179 0.000 2.347 103 L HA 0.407 4.823 4.340 0.127 0.000 0.268 103 L C 0.229 177.201 176.870 0.170 0.000 1.019 103 L CA -2.387 52.564 54.840 0.185 0.000 0.806 103 L CB 1.247 43.471 42.059 0.275 0.000 1.339 103 L HN -0.031 8.336 8.230 0.228 0.000 0.463 104 N N 1.468 120.240 118.700 0.120 0.000 2.736 104 N HA -0.211 4.581 4.740 0.086 0.000 0.307 104 N C -0.452 175.138 175.510 0.134 0.000 1.212 104 N CA 0.543 53.649 53.050 0.094 0.000 1.158 104 N CB -0.947 37.566 38.487 0.045 0.000 1.460 104 N HN 0.274 8.709 8.380 0.093 0.000 0.514 105 G N 1.371 110.285 108.800 0.190 0.000 3.249 105 G HA2 0.014 4.078 3.960 0.174 0.000 0.124 105 G HA3 0.014 4.157 3.960 0.304 0.000 0.124 105 G C -2.795 172.270 174.900 0.275 0.000 1.128 105 G CA 0.508 45.752 45.100 0.239 0.000 1.461 105 G HN 0.243 8.595 8.290 0.183 0.048 0.683 106 V N -2.090 118.081 119.914 0.428 0.000 3.203 106 V HA 0.427 4.670 4.120 0.206 0.000 0.305 106 V C -1.110 175.113 176.094 0.214 0.000 1.361 106 V CA -2.670 59.826 62.300 0.327 0.000 1.066 106 V CB 3.461 35.496 31.823 0.354 0.000 1.085 106 V HN -0.386 8.182 8.190 0.630 0.000 0.456 107 C N -0.855 118.477 119.300 0.052 0.000 2.644 107 C HA 0.156 4.728 4.460 -0.070 -0.154 0.417 107 C C -0.517 174.224 174.990 -0.416 0.000 1.304 107 C CA -0.534 58.423 59.018 -0.102 0.000 2.035 107 C CB 0.716 28.432 27.740 -0.040 0.000 2.673 107 C HN 0.288 8.565 8.230 0.078 0.000 0.602 108 V N 1.716 121.347 119.914 -0.471 0.000 2.962 108 V HA 0.265 3.952 4.120 -0.723 0.000 0.313 108 V C -2.663 173.334 176.094 -0.160 0.000 1.099 108 V CA -1.905 60.017 62.300 -0.630 0.000 0.971 108 V CB 4.607 35.876 31.823 -0.924 0.000 1.028 108 V HN -0.181 7.862 8.190 -0.246 0.000 0.430 109 I N 5.892 126.422 120.570 -0.067 0.000 2.304 109 I HA 0.157 4.376 4.170 0.082 0.000 0.291 109 I C -2.193 174.012 176.117 0.146 0.000 1.018 109 I CA -1.107 60.227 61.300 0.057 0.000 1.260 109 I CB 1.240 39.259 38.000 0.033 0.000 1.390 109 I HN -0.137 8.013 8.210 -0.101 0.000 0.475 110 W N 10.584 131.913 121.300 0.049 0.000 2.349 110 W HA 0.203 4.931 4.660 0.113 0.000 0.309 110 W C -2.630 173.946 176.519 0.095 0.000 1.083 110 W CA -1.022 56.377 57.345 0.089 0.000 1.224 110 W CB 2.507 32.020 29.460 0.088 0.000 1.256 110 W HN 0.228 8.613 8.180 0.341 0.000 0.461 111 K N 6.580 126.811 120.400 -0.282 0.000 2.865 111 K HA 0.669 5.325 4.320 0.219 -0.205 0.215 111 K C -1.330 175.043 176.600 -0.379 0.000 1.120 111 K CA -1.041 55.193 56.287 -0.089 0.000 1.037 111 K CB 1.305 33.859 32.500 0.090 0.000 1.233 111 K HN -0.311 7.551 8.250 -0.647 0.000 0.577 112 G N 2.325 110.636 108.800 -0.814 0.000 2.507 112 G HA2 0.440 4.010 3.960 -0.650 0.000 0.271 112 G HA3 0.440 3.985 3.960 -0.692 0.000 0.271 112 G C -1.779 173.123 174.900 0.004 0.000 1.189 112 G CA -0.762 43.982 45.100 -0.592 0.000 0.859 112 G HN -0.122 7.552 8.290 -1.027 0.000 0.542 113 W N -3.375 117.914 121.300 -0.018 0.000 3.083 113 W HA 0.599 5.379 4.660 0.200 0.000 0.333 113 W C -2.684 173.886 176.519 0.085 0.000 1.217 113 W CA -2.119 55.275 57.345 0.082 0.000 1.170 113 W CB 2.822 32.259 29.460 -0.038 0.000 1.437 113 W HN -0.180 7.529 8.180 -0.786 0.000 0.557 114 I N -6.673 114.191 120.570 0.489 0.000 2.908 114 I HA 0.437 4.781 4.170 0.290 0.000 0.300 114 I C -2.538 173.853 176.117 0.457 0.000 1.385 114 I CA -1.413 60.107 61.300 0.365 0.000 1.004 114 I CB 3.335 41.467 38.000 0.220 0.000 1.309 114 I HN -0.238 8.304 8.210 0.554 0.000 0.449 115 D N 1.127 121.757 120.400 0.384 0.000 2.377 115 D HA 0.118 4.966 4.640 0.347 0.000 0.245 115 D C 0.232 176.721 176.300 0.314 0.000 1.196 115 D CA -0.554 53.654 54.000 0.347 0.000 0.962 115 D CB 2.104 43.116 40.800 0.353 0.000 1.127 115 D HN -0.099 8.460 8.370 0.314 0.000 0.471 116 L N 0.601 121.958 121.223 0.224 0.000 2.201 116 L HA -0.267 3.935 4.340 -0.229 0.000 0.212 116 L C -0.345 176.346 176.870 -0.298 0.000 1.105 116 L CA 2.496 57.273 54.840 -0.105 0.000 0.775 116 L CB 0.402 42.443 42.059 -0.030 0.000 0.913 116 L HN -0.198 8.180 8.230 0.247 0.000 0.440 117 H N -6.136 112.847 119.070 -0.145 0.000 2.355 117 H HA -0.071 4.372 4.556 -0.189 0.000 0.312 117 H C -0.411 174.914 175.328 -0.006 0.000 1.051 117 H CA -0.119 55.865 56.048 -0.106 0.000 1.389 117 H CB 0.264 30.008 29.762 -0.030 0.000 1.455 117 H HN -0.252 8.287 8.280 0.470 0.022 0.575 118 R N 0.332 120.200 120.500 -1.053 0.000 2.202 118 R HA 0.135 4.299 4.340 -0.292 0.000 0.334 118 R C -0.211 176.012 176.300 -0.127 0.000 1.036 118 R CA -0.777 55.005 56.100 -0.529 0.000 0.878 118 R CB -0.038 29.884 30.300 -0.630 0.000 1.067 118 R HN -0.032 7.004 8.270 -2.057 0.000 0.457 119 L N 1.438 122.681 121.223 0.034 0.000 2.934 119 L HA 0.397 4.859 4.340 0.203 0.000 0.233 119 L C -1.183 175.722 176.870 0.059 0.000 1.358 119 L CA -0.982 53.947 54.840 0.147 0.000 1.233 119 L CB -1.542 40.667 42.059 0.251 0.000 1.594 119 L HN 0.605 8.853 8.230 0.029 0.000 0.439 120 D N -2.417 117.982 120.400 -0.002 0.000 2.945 120 D HA 0.178 4.936 4.640 -0.033 -0.138 0.366 120 D C 0.084 176.322 176.300 -0.104 0.000 1.352 120 D CA -1.668 52.309 54.000 -0.037 0.000 0.810 120 D CB -0.125 40.662 40.800 -0.022 0.000 1.170 120 D HN -0.598 7.677 8.370 -0.014 0.086 0.461 121 G N -1.039 107.653 108.800 -0.180 0.000 2.467 121 G HA2 0.021 3.768 3.960 -0.356 0.000 0.243 121 G HA3 0.021 3.818 3.960 -0.657 -0.232 0.243 121 G C -1.614 172.871 174.900 -0.692 0.000 1.521 121 G CA -0.249 44.547 45.100 -0.507 0.000 1.055 121 G HN -0.232 7.934 8.290 -0.112 0.057 0.553 122 M N -0.709 118.084 119.600 -1.345 0.000 2.550 122 M HA 0.477 4.891 4.480 -0.438 -0.196 0.292 122 M C -1.878 173.882 176.300 -0.900 0.000 1.221 122 M CA -0.921 53.889 55.300 -0.815 0.000 0.873 122 M CB 5.187 37.508 32.600 -0.466 0.000 1.727 122 M HN -0.504 6.287 8.290 -2.498 0.000 0.459 123 G N 0.598 109.146 108.800 -0.420 0.000 2.618 123 G HA2 0.524 4.217 3.960 -0.444 0.000 0.280 123 G HA3 0.524 4.145 3.960 -0.564 0.000 0.280 123 G C -1.203 173.582 174.900 -0.191 0.000 1.458 123 G CA 0.265 45.115 45.100 -0.418 0.000 1.224 123 G HN 0.609 8.769 8.290 -0.215 0.000 0.576 124 C N 7.284 126.499 119.300 -0.142 0.000 2.514 124 C HA 0.058 4.679 4.460 -0.049 -0.190 0.392 124 C C -1.046 173.872 174.990 -0.121 0.000 1.294 124 C CA 0.947 59.919 59.018 -0.076 0.000 1.957 124 C CB 0.431 28.160 27.740 -0.019 0.000 2.541 124 C HN 0.669 8.835 8.230 -0.106 0.000 0.569 125 L N 5.508 126.696 121.223 -0.058 0.000 2.362 125 L HA 0.646 5.127 4.340 -0.040 -0.165 0.275 125 L C -2.391 174.505 176.870 0.043 0.000 0.998 125 L CA -1.318 53.522 54.840 0.001 0.000 0.820 125 L CB 3.568 45.710 42.059 0.139 0.000 1.270 125 L HN -0.266 7.934 8.230 -0.049 0.000 0.415 126 E N 1.206 121.446 120.200 0.067 0.000 2.352 126 E HA 0.260 4.700 4.350 0.150 0.000 0.280 126 E C -1.932 174.739 176.600 0.119 0.000 0.930 126 E CA -1.618 54.848 56.400 0.110 0.000 0.765 126 E CB 4.366 34.107 29.700 0.068 0.000 1.219 126 E HN -0.351 8.039 8.360 0.050 0.000 0.434 127 F N 3.484 123.454 119.950 0.033 0.000 2.494 127 F HA -0.011 4.558 4.527 0.070 0.000 0.351 127 F C -0.238 175.567 175.800 0.008 0.000 1.205 127 F CA 1.567 59.586 58.000 0.033 0.000 1.125 127 F CB 0.000 38.959 39.000 -0.070 0.000 1.268 127 F HN 0.568 9.092 8.300 0.374 0.000 0.593 128 D N 3.545 123.967 120.400 0.037 0.000 2.567 128 D HA 0.013 4.627 4.640 -0.044 0.000 0.268 128 D C -1.028 175.248 176.300 -0.039 0.000 1.448 128 D CA -0.389 53.606 54.000 -0.008 0.000 0.811 128 D CB 0.657 41.465 40.800 0.014 0.000 1.192 128 D HN -0.025 8.322 8.370 -0.039 0.000 0.488 129 E N 0.762 120.931 120.200 -0.052 0.000 2.351 129 E HA -0.054 4.279 4.350 -0.028 0.000 0.266 129 E C 1.508 178.084 176.600 -0.040 0.000 1.031 129 E CA 0.154 56.529 56.400 -0.042 0.000 0.911 129 E CB 0.074 29.741 29.700 -0.054 0.000 0.986 129 E HN -0.064 8.252 8.360 -0.073 0.000 0.446 130 E N 7.841 128.023 120.200 -0.031 0.000 2.204 130 E HA -0.391 3.931 4.350 -0.047 0.000 0.195 130 E C 0.698 177.286 176.600 -0.021 0.000 0.990 130 E CA 2.944 59.325 56.400 -0.031 0.000 0.821 130 E CB -0.312 29.375 29.700 -0.022 0.000 0.750 130 E HN 0.573 8.920 8.360 -0.023 0.000 0.477 131 R N -3.236 117.257 120.500 -0.011 0.000 2.285 131 R HA -0.137 4.203 4.340 -0.000 0.000 0.213 131 R C 1.616 177.918 176.300 0.003 0.000 1.068 131 R CA 1.505 57.604 56.100 -0.001 0.000 1.004 131 R CB -0.985 29.318 30.300 0.006 0.000 0.873 131 R HN 0.357 8.597 8.270 -0.011 0.023 0.467 132 A N 0.801 123.618 122.820 -0.005 0.000 1.855 132 A HA -0.238 4.106 4.320 0.039 0.000 0.215 132 A C 1.937 179.529 177.584 0.013 0.000 1.191 132 A CA 3.114 55.161 52.037 0.018 0.000 0.613 132 A CB -0.332 18.681 19.000 0.022 0.000 0.829 132 A HN 0.547 8.452 8.150 -0.018 0.234 0.442 133 Q N -1.516 118.272 119.800 -0.020 0.000 2.050 133 Q HA -0.384 3.942 4.340 -0.022 0.000 0.202 133 Q C 2.532 178.530 176.000 -0.004 0.000 0.980 133 Q CA 2.908 58.697 55.803 -0.024 0.000 0.840 133 Q CB -0.737 27.971 28.738 -0.050 0.000 0.898 133 Q HN -0.163 8.085 8.270 -0.037 0.000 0.424 134 Q N -0.774 119.025 119.800 -0.003 0.000 2.096 134 Q HA -0.248 4.094 4.340 0.004 0.000 0.197 134 Q C 2.412 178.420 176.000 0.014 0.000 0.964 134 Q CA 2.562 58.367 55.803 0.005 0.000 0.838 134 Q CB -0.128 28.612 28.738 0.002 0.000 0.906 134 Q HN -0.563 7.703 8.270 -0.008 0.000 0.444 135 E N 0.397 120.608 120.200 0.019 0.000 2.204 135 E HA -0.379 3.985 4.350 0.024 0.000 0.195 135 E C 2.056 178.678 176.600 0.037 0.000 0.990 135 E CA 2.615 59.031 56.400 0.027 0.000 0.821 135 E CB -0.750 28.968 29.700 0.031 0.000 0.750 135 E HN 0.288 8.535 8.360 0.015 0.122 0.477 136 D N 0.530 120.955 120.400 0.042 0.000 2.117 136 D HA -0.279 4.400 4.640 0.065 0.000 0.197 136 D C 2.361 178.685 176.300 0.039 0.000 0.987 136 D CA 3.006 57.038 54.000 0.053 0.000 0.829 136 D CB -0.272 40.564 40.800 0.060 0.000 0.961 136 D HN -0.357 8.016 8.370 0.037 0.019 0.460 137 A N 0.402 123.239 122.820 0.029 0.000 1.877 137 A HA -0.186 4.149 4.320 0.024 0.000 0.216 137 A C 2.066 179.664 177.584 0.022 0.000 1.186 137 A CA 2.747 54.798 52.037 0.023 0.000 0.620 137 A CB -0.132 18.877 19.000 0.016 0.000 0.822 137 A HN -0.761 7.329 8.150 0.025 0.076 0.443 138 L N -4.459 116.778 121.223 0.022 0.000 2.599 138 L HA -0.118 4.233 4.340 0.018 0.000 0.230 138 L C 0.607 177.492 176.870 0.025 0.000 1.141 138 L CA 0.412 55.265 54.840 0.021 0.000 0.877 138 L CB -0.517 41.553 42.059 0.018 0.000 1.009 138 L HN -0.158 8.020 8.230 0.022 0.065 0.447 139 A N -2.789 120.050 122.820 0.031 0.000 2.019 139 A HA -0.241 4.100 4.320 0.035 0.000 0.219 139 A C 0.018 177.620 177.584 0.030 0.000 1.164 139 A CA 1.091 53.149 52.037 0.035 0.000 0.644 139 A CB -0.111 18.917 19.000 0.047 0.000 0.805 139 A HN -0.326 7.633 8.150 0.033 0.211 0.449 140 Q N -1.066 118.750 119.800 0.027 0.000 2.373 140 Q HA -0.104 4.250 4.340 0.023 0.000 0.255 140 Q C -0.293 175.718 176.000 0.018 0.000 0.980 140 Q CA -0.123 55.693 55.803 0.022 0.000 0.882 140 Q CB 0.655 29.406 28.738 0.021 0.000 1.249 140 Q HN -0.408 7.854 8.270 0.027 0.024 0.438 141 Q N 0.000 119.810 119.800 0.016 0.000 2.315 141 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 141 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 141 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 141 Q HN 0.000 8.280 8.270 0.016 0.000 0.481