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 1xnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPEIRLRHVV SCSSQDSTHC AENLLKADTY RKWRAAKAGE KTISVVLQLE DATA SEQUENCE KEEQIHSVDI GNDGSAFVEV LVGSSAGGAG EQDYEVLLVT SSFMSPSESR DATA SEQUENCE SGSNPNRVRM FGPDKLVRAA AEKRWDRVKI VCSQPYSKDS PFGLSFVRFH DATA SEQUENCE S 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 M HA 0.000 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 P HA 0.423 4.866 4.420 0.039 0.000 0.225 2 P C -2.016 175.328 177.300 0.073 0.000 1.830 2 P CA -0.083 63.042 63.100 0.041 0.000 1.051 2 P CB -1.040 30.675 31.700 0.025 0.000 1.929 3 E N -0.626 119.626 120.200 0.088 0.000 2.442 3 E HA 0.200 4.662 4.350 0.187 0.000 0.271 3 E C -2.367 174.319 176.600 0.143 0.000 1.002 3 E CA -1.444 55.039 56.400 0.137 0.000 0.864 3 E CB 4.176 33.943 29.700 0.112 0.000 1.573 3 E HN -0.417 7.942 8.360 0.071 0.044 0.456 4 I N -0.943 119.740 120.570 0.188 0.000 2.465 4 I HA 0.306 4.557 4.170 0.134 0.000 0.291 4 I C -1.442 174.775 176.117 0.166 0.000 1.014 4 I CA -2.094 59.315 61.300 0.182 0.000 1.093 4 I CB 1.697 39.855 38.000 0.264 0.000 1.267 4 I HN -0.168 8.181 8.210 0.231 0.000 0.431 5 R N 5.687 126.260 120.500 0.122 0.000 2.480 5 R HA 0.207 4.605 4.340 0.097 0.000 0.306 5 R C -1.772 174.577 176.300 0.081 0.000 0.958 5 R CA -1.343 54.812 56.100 0.092 0.000 0.861 5 R CB 2.689 33.026 30.300 0.061 0.000 1.171 5 R HN 0.271 8.604 8.270 0.104 0.000 0.445 6 L N 4.935 126.204 121.223 0.077 0.000 2.453 6 L HA 0.209 4.716 4.340 0.050 -0.138 0.261 6 L C 0.226 177.090 176.870 -0.010 0.000 1.179 6 L CA 0.805 55.671 54.840 0.043 0.000 0.813 6 L CB 0.995 43.082 42.059 0.046 0.000 1.110 6 L HN 0.502 8.777 8.230 0.076 0.000 0.466 7 R N 3.211 123.653 120.500 -0.096 0.000 2.125 7 R HA 0.139 4.472 4.340 -0.011 0.000 0.195 7 R C -1.378 174.891 176.300 -0.050 0.000 1.138 7 R CA 0.157 56.195 56.100 -0.103 0.000 1.123 7 R CB 2.020 32.192 30.300 -0.214 0.000 1.049 7 R HN 0.375 8.553 8.270 -0.153 0.000 0.503 8 H N -7.960 111.127 119.070 0.029 0.000 2.967 8 H HA 0.098 4.661 4.556 0.012 0.000 0.318 8 H C -2.868 172.463 175.328 0.005 0.000 1.375 8 H CA -1.815 54.242 56.048 0.016 0.000 1.132 8 H CB 2.086 31.858 29.762 0.016 0.000 1.848 8 H HN -0.732 7.179 8.280 -0.615 0.000 0.524 9 V N 2.609 122.635 119.914 0.187 0.000 2.341 9 V HA -0.043 4.088 4.120 0.018 0.000 0.248 9 V C -0.739 175.456 176.094 0.169 0.000 1.107 9 V CA -0.353 61.999 62.300 0.085 0.000 1.069 9 V CB -0.723 31.103 31.823 0.005 0.000 1.177 9 V HN 0.316 8.615 8.190 0.182 0.000 0.492 10 V N 8.422 128.458 119.914 0.203 0.000 2.252 10 V HA -0.281 4.015 4.120 0.294 0.000 0.249 10 V C -0.264 175.873 176.094 0.073 0.000 1.056 10 V CA 2.102 64.522 62.300 0.201 0.000 1.022 10 V CB 0.397 32.316 31.823 0.159 0.000 0.641 10 V HN -0.293 8.059 8.190 0.118 -0.091 0.445 11 S N -2.789 112.917 115.700 0.011 0.000 2.566 11 S HA 0.120 4.588 4.470 -0.003 0.000 0.298 11 S C -1.872 172.702 174.600 -0.043 0.000 1.083 11 S CA -0.697 57.488 58.200 -0.024 0.000 0.978 11 S CB 1.595 64.755 63.200 -0.068 0.000 1.073 11 S HN -0.247 7.954 8.310 -0.008 0.104 0.491 12 C N 2.993 122.283 119.300 -0.017 0.000 2.446 12 C HA 0.326 4.763 4.460 -0.037 0.000 0.329 12 C C -1.268 173.752 174.990 0.049 0.000 1.166 12 C CA -2.323 56.700 59.018 0.008 0.000 1.341 12 C CB 2.549 30.316 27.740 0.045 0.000 1.970 12 C HN 0.291 8.518 8.230 -0.005 0.000 0.452 13 S N 3.837 119.588 115.700 0.085 0.000 2.592 13 S HA 0.232 4.747 4.470 0.075 0.000 0.243 13 S C -1.311 173.406 174.600 0.196 0.000 1.160 13 S CA 0.271 58.533 58.200 0.103 0.000 1.145 13 S CB 0.236 63.470 63.200 0.057 0.000 0.909 13 S HN 0.806 9.076 8.310 0.081 0.089 0.487 14 S N 0.200 116.064 115.700 0.273 0.000 4.291 14 S HA -0.009 4.552 4.470 0.151 0.000 0.079 14 S C -2.596 172.266 174.600 0.437 0.000 0.856 14 S CA 0.658 59.032 58.200 0.290 0.000 0.837 14 S CB -0.185 63.190 63.200 0.291 0.000 0.909 14 S HN -0.293 8.103 8.310 0.248 0.063 0.741 15 Q N 0.880 120.866 119.800 0.309 0.000 2.345 15 Q HA 0.596 5.416 4.340 0.439 -0.217 0.275 15 Q C -2.291 173.802 176.000 0.155 0.000 1.063 15 Q CA -1.151 54.869 55.803 0.362 0.000 0.819 15 Q CB 4.099 33.081 28.738 0.405 0.000 1.356 15 Q HN -0.554 7.836 8.270 0.201 0.000 0.418 16 D N 5.537 126.003 120.400 0.109 0.000 2.496 16 D HA 0.268 4.922 4.640 0.024 0.000 0.283 16 D C -0.242 176.082 176.300 0.040 0.000 1.214 16 D CA -1.344 52.679 54.000 0.037 0.000 1.089 16 D CB 2.686 43.477 40.800 -0.016 0.000 1.141 16 D HN -0.185 8.265 8.370 0.134 0.000 0.580 17 S N -1.831 113.865 115.700 -0.007 0.000 2.433 17 S HA -0.067 4.416 4.470 0.021 0.000 0.216 17 S C 1.478 176.071 174.600 -0.012 0.000 1.031 17 S CA 1.898 60.096 58.200 -0.004 0.000 0.931 17 S CB 0.715 63.902 63.200 -0.022 0.000 0.875 17 S HN 0.291 8.576 8.310 -0.041 0.000 0.553 18 T N 1.503 116.005 114.554 -0.087 0.000 2.643 18 T HA -0.266 4.074 4.350 -0.017 0.000 0.264 18 T C 0.351 175.079 174.700 0.046 0.000 1.045 18 T CA 2.662 64.704 62.100 -0.097 0.000 1.155 18 T CB -0.283 68.396 68.868 -0.315 0.000 0.863 18 T HN 0.139 8.300 8.240 -0.131 0.000 0.420 19 H N 3.035 122.111 119.070 0.009 0.000 2.726 19 H HA 0.256 4.818 4.556 0.010 0.000 0.244 19 H C -1.074 174.294 175.328 0.067 0.000 1.669 19 H CA -2.420 53.636 56.048 0.013 0.000 1.293 19 H CB -1.552 28.192 29.762 -0.031 0.000 1.640 19 H HN 0.001 8.102 8.280 -0.298 0.000 0.553 20 C N -0.427 118.997 119.300 0.207 0.000 2.325 20 C HA 0.478 5.175 4.460 0.273 -0.074 0.370 20 C C 0.914 176.097 174.990 0.323 0.000 1.217 20 C CA -3.120 56.042 59.018 0.239 0.000 2.254 20 C CB 3.511 31.339 27.740 0.147 0.000 2.282 20 C HN -0.570 7.762 8.230 0.170 0.000 0.564 21 A N 0.928 123.965 122.820 0.361 0.000 2.070 21 A HA -0.276 4.158 4.320 0.190 0.000 0.220 21 A C 1.542 179.125 177.584 -0.002 0.000 1.159 21 A CA 2.894 54.962 52.037 0.052 0.000 0.656 21 A CB -0.484 18.228 19.000 -0.481 0.000 0.800 21 A HN 0.757 9.122 8.150 0.359 0.000 0.453 22 E N -2.070 118.157 120.200 0.045 0.000 2.333 22 E HA -0.340 4.021 4.350 0.018 0.000 0.198 22 E C 1.952 178.572 176.600 0.034 0.000 1.007 22 E CA 2.480 58.900 56.400 0.035 0.000 0.845 22 E CB -0.403 29.327 29.700 0.050 0.000 0.766 22 E HN 0.087 8.460 8.360 0.080 0.035 0.507 23 N N -0.181 118.550 118.700 0.052 0.000 2.453 23 N HA -0.223 4.510 4.740 -0.010 0.000 0.183 23 N C 2.039 177.562 175.510 0.021 0.000 1.041 23 N CA 2.695 55.757 53.050 0.020 0.000 0.900 23 N CB 0.035 38.537 38.487 0.025 0.000 0.961 23 N HN -0.181 8.086 8.380 0.091 0.167 0.443 24 L N 0.016 121.258 121.223 0.031 0.000 2.191 24 L HA -0.315 4.061 4.340 0.060 0.000 0.212 24 L C 1.231 178.110 176.870 0.016 0.000 1.103 24 L CA 2.352 57.208 54.840 0.026 0.000 0.769 24 L CB -0.385 41.658 42.059 -0.027 0.000 0.908 24 L HN 0.226 8.294 8.230 0.029 0.180 0.438 25 L N -5.775 115.454 121.223 0.010 0.000 2.353 25 L HA -0.215 4.135 4.340 0.015 0.000 0.220 25 L C 0.617 177.495 176.870 0.013 0.000 1.133 25 L CA 1.620 56.469 54.840 0.015 0.000 0.798 25 L CB -0.842 41.232 42.059 0.025 0.000 0.922 25 L HN -0.504 7.587 8.230 0.010 0.145 0.445 26 K N -2.008 118.394 120.400 0.003 0.000 2.602 26 K HA 0.207 4.528 4.320 0.001 0.000 0.201 26 K C -0.659 175.939 176.600 -0.004 0.000 1.070 26 K CA -1.821 54.461 56.287 -0.008 0.000 1.026 26 K CB -1.089 31.388 32.500 -0.039 0.000 1.534 26 K HN -0.345 7.723 8.250 0.001 0.182 0.560 27 A N 2.872 125.702 122.820 0.016 0.000 1.870 27 A HA -0.409 3.966 4.320 0.092 0.000 0.219 27 A C -0.041 177.546 177.584 0.005 0.000 1.224 27 A CA 3.267 55.324 52.037 0.034 0.000 0.650 27 A CB -0.037 18.964 19.000 0.000 0.000 0.836 27 A HN 0.205 8.365 8.150 0.016 0.000 0.454 28 D N -2.615 117.776 120.400 -0.015 0.000 1.658 28 D HA -0.130 4.502 4.640 -0.014 0.000 0.319 28 D C 0.751 177.064 176.300 0.021 0.000 1.076 28 D CA 1.250 55.247 54.000 -0.005 0.000 0.860 28 D CB -0.613 40.183 40.800 -0.006 0.000 1.368 28 D HN 0.042 8.401 8.370 -0.017 0.000 0.468 29 T N -0.525 114.063 114.554 0.058 0.000 13.818 29 T HA -0.384 4.098 4.350 0.220 0.000 0.419 29 T C -0.741 174.119 174.700 0.267 0.000 1.441 29 T CA 2.531 64.710 62.100 0.132 0.000 2.343 29 T CB -1.112 67.727 68.868 -0.047 0.000 2.777 29 T HN 0.293 8.565 8.240 0.054 0.000 0.432 30 Y N -3.440 116.864 120.300 0.007 0.000 3.446 30 Y HA 0.154 4.700 4.550 -0.006 0.000 0.207 30 Y C -1.977 173.908 175.900 -0.026 0.000 0.766 30 Y CA -0.558 57.538 58.100 -0.007 0.000 1.170 30 Y CB -0.318 38.137 38.460 -0.009 0.000 1.271 30 Y HN -0.424 7.632 8.280 -0.373 0.000 0.687 31 R N 0.629 120.965 120.500 -0.274 0.000 2.668 31 R HA 0.377 4.580 4.340 -0.228 0.000 0.272 31 R C -1.998 174.246 176.300 -0.093 0.000 1.019 31 R CA -1.343 54.611 56.100 -0.244 0.000 0.894 31 R CB 4.492 34.583 30.300 -0.348 0.000 1.228 31 R HN -0.164 7.979 8.270 -0.212 0.000 0.460 32 K N -0.629 119.741 120.400 -0.050 0.000 2.047 32 K HA 0.206 4.583 4.320 0.095 0.000 0.244 32 K C -1.839 174.862 176.600 0.168 0.000 1.048 32 K CA -1.151 55.181 56.287 0.074 0.000 0.871 32 K CB 2.056 34.612 32.500 0.093 0.000 1.445 32 K HN -0.048 8.127 8.250 -0.126 0.000 0.514 33 W N 0.096 121.402 121.300 0.010 0.000 2.376 33 W HA -0.068 4.611 4.660 0.031 0.000 0.322 33 W C -0.817 175.731 176.519 0.048 0.000 1.160 33 W CA -0.773 56.590 57.345 0.031 0.000 1.218 33 W CB 1.279 30.759 29.460 0.033 0.000 1.205 33 W HN 0.040 8.410 8.180 0.316 0.000 0.559 34 R N 5.682 126.032 120.500 -0.250 0.000 2.564 34 R HA 0.326 4.496 4.340 -0.430 -0.088 0.284 34 R C -1.007 174.997 176.300 -0.492 0.000 1.031 34 R CA -1.360 54.516 56.100 -0.373 0.000 0.904 34 R CB 4.289 34.538 30.300 -0.085 0.000 1.199 34 R HN -0.149 8.180 8.270 0.099 0.000 0.443 35 A N 4.282 126.781 122.820 -0.535 0.000 2.536 35 A HA -0.091 4.142 4.320 -0.364 -0.131 0.234 35 A C 0.138 177.654 177.584 -0.112 0.000 1.076 35 A CA 0.418 52.257 52.037 -0.329 0.000 0.769 35 A CB 0.943 19.800 19.000 -0.239 0.000 1.020 35 A HN 0.603 8.348 8.150 -0.498 0.106 0.508 36 A N -0.178 122.629 122.820 -0.022 0.000 2.067 36 A HA -0.180 4.231 4.320 0.012 -0.083 0.219 36 A C -0.407 177.165 177.584 -0.019 0.000 1.158 36 A CA 1.912 53.952 52.037 0.006 0.000 0.661 36 A CB 0.194 19.216 19.000 0.037 0.000 0.801 36 A HN 0.358 8.466 8.150 0.007 0.046 0.452 37 K N -5.375 115.006 120.400 -0.031 0.000 2.250 37 K HA 0.206 4.510 4.320 -0.027 0.000 0.261 37 K C -2.092 174.489 176.600 -0.032 0.000 1.047 37 K CA -2.000 54.270 56.287 -0.028 0.000 0.884 37 K CB 2.211 34.699 32.500 -0.019 0.000 1.476 37 K HN -0.669 7.519 8.250 -0.041 0.037 0.445 38 A N -0.866 121.942 122.820 -0.020 0.000 2.621 38 A HA 0.037 4.361 4.320 0.008 0.000 0.267 38 A C 0.135 177.706 177.584 -0.022 0.000 1.506 38 A CA -0.877 51.157 52.037 -0.005 0.000 0.873 38 A CB 0.572 19.577 19.000 0.009 0.000 1.577 38 A HN 0.020 8.160 8.150 -0.017 0.000 0.536 39 G N -1.600 107.189 108.800 -0.019 0.000 2.314 39 G HA2 -0.392 3.743 3.960 -0.056 0.000 0.292 39 G HA3 -0.392 3.538 3.960 -0.051 0.000 0.292 39 G C -0.220 174.605 174.900 -0.126 0.000 1.059 39 G CA 0.361 45.425 45.100 -0.059 0.000 0.982 39 G HN 0.270 8.575 8.290 0.011 -0.008 0.505 40 E N 0.035 120.134 120.200 -0.168 0.000 2.070 40 E HA -0.305 3.931 4.350 -0.190 0.000 0.249 40 E C 0.102 176.408 176.600 -0.490 0.000 1.247 40 E CA 1.161 57.376 56.400 -0.308 0.000 1.009 40 E CB -1.179 28.338 29.700 -0.305 0.000 1.093 40 E HN 0.298 8.609 8.360 -0.082 0.000 0.443 41 K N 1.444 121.683 120.400 -0.268 0.000 2.168 41 K HA -0.019 4.132 4.320 -0.281 0.000 0.201 41 K C -0.628 175.887 176.600 -0.141 0.000 1.049 41 K CA 1.808 57.967 56.287 -0.213 0.000 0.974 41 K CB 0.800 33.231 32.500 -0.114 0.000 0.792 41 K HN 0.298 8.427 8.250 -0.180 0.013 0.463 42 T N -3.834 110.668 114.554 -0.086 0.000 3.291 42 T HA 0.396 4.878 4.350 0.013 -0.125 0.344 42 T C -1.429 173.286 174.700 0.025 0.000 1.293 42 T CA -0.706 61.390 62.100 -0.006 0.000 1.108 42 T CB 2.581 71.460 68.868 0.019 0.000 1.231 42 T HN -0.615 7.570 8.240 -0.092 0.000 0.474 43 I N -2.148 118.479 120.570 0.094 0.000 2.647 43 I HA 0.473 4.731 4.170 0.147 0.000 0.295 43 I C -2.086 174.276 176.117 0.409 0.000 1.078 43 I CA -1.548 59.870 61.300 0.195 0.000 1.048 43 I CB 3.532 41.528 38.000 -0.006 0.000 1.239 43 I HN 0.505 8.788 8.210 0.121 0.000 0.421 44 S N 3.299 119.225 115.700 0.375 0.000 2.542 44 S HA 0.749 5.489 4.470 0.199 -0.151 0.293 44 S C -2.055 172.602 174.600 0.094 0.000 1.089 44 S CA -0.830 57.494 58.200 0.207 0.000 0.961 44 S CB 3.322 66.563 63.200 0.069 0.000 1.062 44 S HN 0.173 8.576 8.310 0.325 0.101 0.483 45 V N 3.613 123.416 119.914 -0.186 0.000 2.697 45 V HA 0.257 4.255 4.120 -0.202 0.000 0.296 45 V C -2.982 172.932 176.094 -0.300 0.000 1.140 45 V CA -1.075 61.006 62.300 -0.366 0.000 0.921 45 V CB 3.517 34.729 31.823 -1.019 0.000 1.036 45 V HN 1.074 9.052 8.190 -0.174 0.108 0.438 46 V N 9.889 129.679 119.914 -0.207 0.000 2.407 46 V HA 0.551 4.736 4.120 -0.181 -0.173 0.278 46 V C -0.556 175.473 176.094 -0.109 0.000 1.037 46 V CA -1.649 60.547 62.300 -0.174 0.000 0.900 46 V CB 0.308 32.010 31.823 -0.203 0.000 0.983 46 V HN 0.348 8.324 8.190 -0.168 0.113 0.459 47 L N 7.260 128.444 121.223 -0.066 0.000 2.344 47 L HA 0.254 4.570 4.340 -0.040 0.000 0.272 47 L C -1.564 175.302 176.870 -0.008 0.000 1.035 47 L CA -0.853 53.972 54.840 -0.024 0.000 0.807 47 L CB 1.501 43.574 42.059 0.023 0.000 1.237 47 L HN 0.770 8.969 8.230 -0.052 0.000 0.442 48 Q N 0.786 120.538 119.800 -0.081 0.000 2.230 48 Q HA 0.290 4.600 4.340 -0.051 0.000 0.248 48 Q C -1.125 174.803 176.000 -0.120 0.000 0.915 48 Q CA -1.036 54.673 55.803 -0.157 0.000 0.900 48 Q CB 2.252 30.677 28.738 -0.523 0.000 1.229 48 Q HN 0.709 8.810 8.270 -0.109 0.103 0.439 49 L N 5.054 126.240 121.223 -0.063 0.000 2.272 49 L HA 0.120 4.473 4.340 0.022 0.000 0.289 49 L C -0.307 176.543 176.870 -0.034 0.000 1.032 49 L CA -1.275 53.556 54.840 -0.015 0.000 0.810 49 L CB -0.425 41.636 42.059 0.004 0.000 1.205 49 L HN 0.540 8.660 8.230 -0.045 0.084 0.422 50 E N 3.213 123.401 120.200 -0.021 0.000 2.501 50 E HA -0.327 4.005 4.350 -0.030 0.000 0.203 50 E C -0.986 175.618 176.600 0.006 0.000 1.072 50 E CA 1.706 58.099 56.400 -0.011 0.000 0.885 50 E CB 0.375 30.081 29.700 0.010 0.000 0.813 50 E HN 0.719 8.977 8.360 -0.000 0.101 0.556 51 K N -5.618 114.787 120.400 0.009 0.000 2.569 51 K HA 0.148 4.471 4.320 0.005 0.000 0.259 51 K C -2.606 173.996 176.600 0.004 0.000 0.932 51 K CA -1.142 55.150 56.287 0.008 0.000 0.833 51 K CB 1.593 34.101 32.500 0.015 0.000 1.340 51 K HN -0.842 7.309 8.250 0.010 0.104 0.429 52 E N 4.501 124.696 120.200 -0.009 0.000 2.166 52 E HA -0.178 4.299 4.350 -0.006 -0.130 0.279 52 E C -0.420 176.157 176.600 -0.038 0.000 1.095 52 E CA 0.489 56.875 56.400 -0.024 0.000 0.888 52 E CB 0.441 30.112 29.700 -0.049 0.000 1.041 52 E HN 0.329 8.683 8.360 -0.011 0.000 0.414 53 E N 5.060 125.245 120.200 -0.026 0.000 2.446 53 E HA 0.391 4.711 4.350 -0.050 0.000 0.269 53 E C -1.842 174.745 176.600 -0.022 0.000 0.977 53 E CA -2.085 54.299 56.400 -0.027 0.000 0.854 53 E CB 1.149 30.855 29.700 0.010 0.000 1.545 53 E HN 0.284 8.642 8.360 -0.003 0.000 0.448 54 Q N -2.208 117.590 119.800 -0.003 0.000 2.221 54 Q HA 0.268 4.806 4.340 0.034 -0.177 0.242 54 Q C 0.024 176.076 176.000 0.087 0.000 0.940 54 Q CA -0.593 55.232 55.803 0.036 0.000 0.896 54 Q CB 1.803 30.558 28.738 0.029 0.000 1.226 54 Q HN 0.128 8.398 8.270 0.000 0.000 0.463 55 I N -1.051 119.587 120.570 0.114 0.000 2.362 55 I HA 0.069 4.293 4.170 0.091 0.000 0.289 55 I C -1.247 174.947 176.117 0.129 0.000 0.994 55 I CA -0.769 60.583 61.300 0.086 0.000 1.158 55 I CB 0.905 38.900 38.000 -0.009 0.000 1.315 55 I HN 0.041 8.340 8.210 0.148 0.000 0.451 56 H N 7.397 126.513 119.070 0.077 0.000 2.695 56 H HA 0.278 4.885 4.556 0.085 0.000 0.267 56 H C -0.554 174.848 175.328 0.123 0.000 0.973 56 H CA 0.503 56.608 56.048 0.094 0.000 1.223 56 H CB 3.210 33.029 29.762 0.095 0.000 1.442 56 H HN 0.059 8.483 8.280 0.240 0.000 0.478 57 S N -2.736 113.108 115.700 0.241 0.000 2.579 57 S HA 0.511 5.298 4.470 0.193 -0.202 0.272 57 S C -2.251 172.312 174.600 -0.062 0.000 1.141 57 S CA -0.567 57.772 58.200 0.233 0.000 0.843 57 S CB 3.678 67.165 63.200 0.479 0.000 1.122 57 S HN -0.190 8.263 8.310 0.237 0.000 0.468 58 V N -0.253 119.653 119.914 -0.013 0.000 3.049 58 V HA 0.359 4.061 4.120 -0.863 -0.100 0.309 58 V C -2.080 174.157 176.094 0.238 0.000 1.148 58 V CA -1.230 60.960 62.300 -0.182 0.000 0.990 58 V CB 4.615 36.599 31.823 0.268 0.000 1.039 58 V HN 0.293 8.531 8.190 0.250 0.102 0.430 59 D N 4.321 124.894 120.400 0.288 0.000 2.402 59 D HA 0.424 5.427 4.640 0.410 -0.117 0.252 59 D C -1.774 174.771 176.300 0.410 0.000 1.294 59 D CA -0.383 53.909 54.000 0.487 0.000 0.948 59 D CB 1.910 43.075 40.800 0.607 0.000 1.202 59 D HN 0.796 9.080 8.370 0.035 0.107 0.561 60 I N 4.872 125.616 120.570 0.291 0.000 2.608 60 I HA 0.379 4.488 4.170 -0.296 -0.116 0.295 60 I C -1.852 173.961 176.117 -0.508 0.000 1.049 60 I CA -1.482 59.745 61.300 -0.121 0.000 1.063 60 I CB 4.871 42.897 38.000 0.043 0.000 1.248 60 I HN 0.486 8.920 8.210 0.374 0.000 0.424 61 G N 3.134 111.018 108.800 -1.526 0.000 2.415 61 G HA2 0.574 4.227 3.960 -0.512 0.000 0.327 61 G HA3 0.574 3.786 3.960 -1.247 0.000 0.327 61 G C -2.239 172.369 174.900 -0.488 0.000 1.182 61 G CA -1.807 42.691 45.100 -1.002 0.000 0.924 61 G HN 0.408 7.337 8.290 -2.267 0.000 0.470 62 N N 2.441 121.018 118.700 -0.205 0.000 2.499 62 N HA -0.127 4.631 4.740 0.030 0.000 0.281 62 N C -1.810 173.675 175.510 -0.042 0.000 1.098 62 N CA -0.786 52.251 53.050 -0.022 0.000 0.979 62 N CB 1.489 40.045 38.487 0.115 0.000 1.121 62 N HN -0.109 8.129 8.380 -0.237 0.000 0.466 63 D N 0.892 121.290 120.400 -0.003 0.000 2.736 63 D HA 0.217 4.864 4.640 0.012 0.000 0.293 63 D C 0.055 176.219 176.300 -0.227 0.000 1.241 63 D CA -1.600 52.415 54.000 0.024 0.000 0.965 63 D CB 0.009 40.938 40.800 0.215 0.000 0.992 63 D HN -0.081 8.312 8.370 0.039 0.000 0.510 64 G N 1.513 110.072 108.800 -0.402 0.000 2.284 64 G HA2 -0.360 3.518 3.960 -0.687 0.000 0.230 64 G HA3 -0.360 2.842 3.960 -1.264 0.000 0.230 64 G C -0.180 174.259 174.900 -0.769 0.000 1.021 64 G CA -0.043 44.578 45.100 -0.798 0.000 0.619 64 G HN -0.395 7.696 8.290 -0.255 0.046 0.510 65 S N 0.142 115.616 115.700 -0.377 0.000 2.612 65 S HA -0.205 4.340 4.470 0.124 0.000 0.253 65 S C -1.370 173.162 174.600 -0.113 0.000 1.346 65 S CA 1.442 59.595 58.200 -0.079 0.000 0.976 65 S CB 0.822 64.089 63.200 0.110 0.000 0.949 65 S HN -0.695 7.377 8.310 -0.234 0.098 0.584 66 A N -0.849 121.896 122.820 -0.126 0.000 1.773 66 A HA 0.200 4.469 4.320 -0.214 -0.077 0.210 66 A C -1.630 175.706 177.584 -0.414 0.000 1.775 66 A CA 0.206 52.013 52.037 -0.383 0.000 1.157 66 A CB 1.546 20.078 19.000 -0.780 0.000 1.119 66 A HN 0.166 8.294 8.150 -0.035 0.000 0.501 67 F N -1.280 118.671 119.950 0.001 0.000 2.420 67 F HA 0.654 5.283 4.527 -0.195 -0.219 0.342 67 F C -1.089 174.703 175.800 -0.014 0.000 1.113 67 F CA -2.353 55.602 58.000 -0.074 0.000 1.059 67 F CB 1.997 40.974 39.000 -0.038 0.000 1.128 67 F HN -0.171 7.921 8.300 -0.347 0.000 0.475 68 V N 2.647 122.642 119.914 0.135 0.000 2.419 68 V HA 0.439 4.870 4.120 0.196 -0.193 0.287 68 V C -1.506 174.658 176.094 0.117 0.000 1.017 68 V CA -1.284 61.124 62.300 0.180 0.000 0.844 68 V CB 1.983 34.008 31.823 0.337 0.000 1.011 68 V HN 0.433 8.615 8.190 0.022 0.022 0.429 69 E N 8.410 128.651 120.200 0.069 0.000 2.214 69 E HA 0.502 4.983 4.350 -0.003 -0.132 0.274 69 E C -1.764 174.802 176.600 -0.057 0.000 0.977 69 E CA -1.884 54.515 56.400 -0.001 0.000 0.827 69 E CB 3.317 33.012 29.700 -0.009 0.000 1.130 69 E HN 0.816 9.231 8.360 0.093 0.000 0.394 70 V N 4.566 124.410 119.914 -0.117 0.000 2.577 70 V HA 0.923 5.225 4.120 -0.118 -0.252 0.303 70 V C -1.782 174.219 176.094 -0.155 0.000 1.042 70 V CA -1.835 60.374 62.300 -0.152 0.000 0.872 70 V CB 2.259 33.939 31.823 -0.239 0.000 0.998 70 V HN 0.558 8.682 8.190 -0.110 0.000 0.423 71 L N 6.372 127.506 121.223 -0.149 0.000 2.322 71 L HA 0.682 5.111 4.340 -0.171 -0.192 0.269 71 L C -1.044 175.728 176.870 -0.163 0.000 1.012 71 L CA -1.505 53.246 54.840 -0.148 0.000 0.815 71 L CB 3.940 45.938 42.059 -0.102 0.000 1.295 71 L HN 0.491 8.529 8.230 -0.141 0.107 0.438 72 V N -4.410 115.321 119.914 -0.304 0.000 2.960 72 V HA 0.870 4.898 4.120 -0.339 -0.111 0.315 72 V C -1.043 174.520 176.094 -0.885 0.000 1.087 72 V CA -2.917 59.027 62.300 -0.592 0.000 0.982 72 V CB 2.852 34.010 31.823 -1.109 0.000 1.039 72 V HN 0.592 8.570 8.190 -0.354 0.000 0.437 73 G N -0.053 108.205 108.800 -0.903 0.000 2.451 73 G HA2 0.229 3.574 3.960 -1.025 0.000 0.292 73 G HA3 0.229 2.562 3.960 -2.712 0.000 0.292 73 G C -3.182 171.567 174.900 -0.252 0.000 1.427 73 G CA 0.305 44.697 45.100 -1.180 0.000 0.792 73 G HN -0.147 7.865 8.290 -0.463 0.000 0.498 74 S N -1.926 113.719 115.700 -0.093 0.000 2.726 74 S HA 0.503 5.278 4.470 0.078 -0.259 0.308 74 S C 1.363 175.955 174.600 -0.014 0.000 1.115 74 S CA -3.814 54.408 58.200 0.038 0.000 0.965 74 S CB 1.950 65.186 63.200 0.060 0.000 1.145 74 S HN 0.329 8.523 8.310 -0.192 0.000 0.532 75 S N 2.485 118.202 115.700 0.028 0.000 2.607 75 S HA -0.117 4.401 4.470 0.080 0.000 0.224 75 S C 0.085 174.706 174.600 0.035 0.000 0.969 75 S CA 0.727 58.958 58.200 0.050 0.000 0.927 75 S CB -0.027 63.204 63.200 0.053 0.000 0.772 75 S HN 0.280 9.031 8.310 0.026 -0.425 0.533 76 A N 2.735 125.564 122.820 0.015 0.000 2.555 76 A HA -0.166 4.159 4.320 0.007 0.000 0.233 76 A C 0.916 178.515 177.584 0.024 0.000 1.060 76 A CA 1.364 53.407 52.037 0.011 0.000 0.759 76 A CB 0.057 19.056 19.000 -0.001 0.000 0.995 76 A HN -0.746 7.323 8.150 0.006 0.084 0.506 77 G N 2.600 111.413 108.800 0.022 0.000 4.148 77 G HA2 -0.338 3.635 3.960 0.022 0.000 0.221 77 G HA3 -0.338 3.642 3.960 0.033 0.000 0.221 77 G C -0.197 174.724 174.900 0.035 0.000 1.373 77 G CA 0.171 45.288 45.100 0.028 0.000 0.940 77 G HN 0.433 8.732 8.290 0.015 0.000 0.610 78 G N 0.564 109.393 108.800 0.048 0.000 2.247 78 G HA2 -0.189 3.803 3.960 0.053 0.000 0.229 78 G HA3 -0.189 3.797 3.960 0.042 0.000 0.229 78 G C -1.516 173.426 174.900 0.071 0.000 1.345 78 G CA -0.400 44.732 45.100 0.053 0.000 1.100 78 G HN -0.186 8.067 8.290 0.054 0.070 0.473 79 A N 2.334 125.190 122.820 0.059 0.000 3.052 79 A HA 0.012 4.379 4.320 0.079 0.000 0.266 79 A C -0.032 177.588 177.584 0.061 0.000 1.855 79 A CA -0.131 51.944 52.037 0.062 0.000 1.473 79 A CB -1.700 17.325 19.000 0.041 0.000 1.038 79 A HN 0.327 8.505 8.150 0.047 0.000 0.619 80 G N 0.142 108.996 108.800 0.089 0.000 2.437 80 G HA2 -0.184 3.811 3.960 0.058 0.000 0.212 80 G HA3 -0.184 3.837 3.960 0.102 0.000 0.212 80 G C 0.324 175.272 174.900 0.079 0.000 1.174 80 G CA -0.037 45.114 45.100 0.085 0.000 0.811 80 G HN 0.351 8.659 8.290 0.117 0.052 0.537 81 E N -2.852 117.415 120.200 0.112 0.000 2.722 81 E HA -0.441 3.822 4.350 -0.144 0.000 0.265 81 E C -1.364 175.231 176.600 -0.008 0.000 1.081 81 E CA 0.965 57.353 56.400 -0.020 0.000 0.781 81 E CB -1.550 28.120 29.700 -0.051 0.000 1.372 81 E HN 0.402 8.884 8.360 0.203 0.000 0.423 82 Q N -3.631 116.232 119.800 0.105 0.000 1.989 82 Q HA 0.198 4.561 4.340 0.038 0.000 0.215 82 Q C -1.765 174.316 176.000 0.135 0.000 0.809 82 Q CA 0.244 56.096 55.803 0.080 0.000 1.024 82 Q CB 0.684 29.447 28.738 0.043 0.000 1.236 82 Q HN -0.023 8.321 8.270 0.182 0.035 0.429 83 D N -1.176 119.383 120.400 0.266 0.000 2.938 83 D HA 0.109 4.798 4.640 0.081 0.000 0.369 83 D C -1.720 174.611 176.300 0.051 0.000 1.301 83 D CA -0.018 54.062 54.000 0.133 0.000 0.805 83 D CB 0.291 41.127 40.800 0.061 0.000 1.161 83 D HN -0.256 8.394 8.370 0.467 0.000 0.474 84 Y N -2.625 117.595 120.300 -0.133 0.000 2.509 84 Y HA 0.535 4.980 4.550 -0.363 -0.113 0.341 84 Y C -0.373 175.364 175.900 -0.271 0.000 1.038 84 Y CA -2.338 55.604 58.100 -0.262 0.000 1.089 84 Y CB 2.959 41.273 38.460 -0.243 0.000 1.241 84 Y HN -0.710 7.742 8.280 0.286 0.000 0.468 85 E N 1.107 121.134 120.200 -0.289 0.000 2.195 85 E HA 0.293 4.571 4.350 -0.120 0.000 0.271 85 E C -0.570 175.910 176.600 -0.199 0.000 0.923 85 E CA -1.701 54.569 56.400 -0.216 0.000 0.790 85 E CB 2.419 31.982 29.700 -0.228 0.000 1.155 85 E HN 0.437 8.462 8.360 -0.557 0.000 0.402 86 V N 3.970 123.810 119.914 -0.123 0.000 2.399 86 V HA -0.234 3.819 4.120 -0.113 0.000 0.245 86 V C -0.177 175.847 176.094 -0.116 0.000 1.089 86 V CA 0.783 63.019 62.300 -0.107 0.000 1.196 86 V CB -2.010 29.771 31.823 -0.070 0.000 1.221 86 V HN 0.510 8.645 8.190 -0.093 0.000 0.482 87 L N 6.986 128.112 121.223 -0.162 0.000 2.017 87 L HA -0.212 4.140 4.340 -0.120 -0.084 0.208 87 L C -0.824 175.998 176.870 -0.079 0.000 1.073 87 L CA 2.193 56.948 54.840 -0.142 0.000 0.745 87 L CB 1.245 43.181 42.059 -0.204 0.000 0.894 87 L HN 0.004 8.116 8.230 -0.197 0.000 0.432 88 L N -9.889 111.285 121.223 -0.082 0.000 2.516 88 L HA 0.529 4.873 4.340 0.007 0.000 0.267 88 L C -1.228 175.630 176.870 -0.021 0.000 0.957 88 L CA -1.301 53.527 54.840 -0.020 0.000 0.860 88 L CB 2.076 44.144 42.059 0.014 0.000 1.265 88 L HN -0.254 7.907 8.230 -0.115 0.000 0.403 89 V N -1.477 118.437 119.914 -0.000 0.000 3.923 89 V HA -0.011 4.234 4.120 -0.035 -0.146 0.292 89 V C 0.819 176.915 176.094 0.003 0.000 1.070 89 V CA -0.467 61.824 62.300 -0.016 0.000 1.103 89 V CB -0.224 31.585 31.823 -0.023 0.000 1.175 89 V HN 0.188 8.384 8.190 0.010 0.000 0.471 90 T N 2.357 116.898 114.554 -0.023 0.000 2.870 90 T HA -0.123 4.430 4.350 0.035 -0.181 0.300 90 T C -0.312 174.383 174.700 -0.009 0.000 0.989 90 T CA 0.397 62.497 62.100 0.000 0.000 1.139 90 T CB 0.114 68.965 68.868 -0.029 0.000 0.920 90 T HN -0.311 7.969 8.240 -0.052 -0.071 0.537 91 S N 7.616 123.301 115.700 -0.025 0.000 2.457 91 S HA 0.250 4.633 4.470 -0.144 0.000 0.289 91 S C -0.485 173.758 174.600 -0.595 0.000 1.163 91 S CA -0.929 57.100 58.200 -0.285 0.000 1.078 91 S CB 1.081 64.127 63.200 -0.257 0.000 0.987 91 S HN 0.471 8.706 8.310 0.036 0.097 0.482 92 S N 5.980 121.490 115.700 -0.317 0.000 2.409 92 S HA 0.314 5.056 4.470 0.075 -0.227 0.308 92 S C -0.273 174.173 174.600 -0.257 0.000 1.080 92 S CA -0.661 57.493 58.200 -0.075 0.000 1.081 92 S CB 0.060 63.413 63.200 0.255 0.000 1.009 92 S HN 0.498 8.692 8.310 -0.193 0.000 0.502 93 F N 5.494 125.469 119.950 0.042 0.000 2.343 93 F HA 0.172 4.694 4.527 -0.008 0.000 0.286 93 F C 0.329 176.094 175.800 -0.058 0.000 1.057 93 F CA 1.239 59.230 58.000 -0.017 0.000 1.365 93 F CB 0.917 39.898 39.000 -0.031 0.000 1.114 93 F HN 0.641 8.610 8.300 -0.383 0.101 0.545 94 M N -4.970 114.660 119.600 0.050 0.000 2.561 94 M HA 0.241 4.708 4.480 -0.021 0.000 0.266 94 M C -1.430 174.771 176.300 -0.165 0.000 0.983 94 M CA -0.674 54.591 55.300 -0.058 0.000 1.080 94 M CB 3.277 35.818 32.600 -0.099 0.000 1.554 94 M HN -0.872 7.424 8.290 0.010 0.000 0.604 95 S N -2.666 112.932 115.700 -0.170 0.000 2.757 95 S HA 0.357 4.640 4.470 -0.313 0.000 0.285 95 S C -1.997 172.534 174.600 -0.116 0.000 1.196 95 S CA -1.990 56.105 58.200 -0.176 0.000 0.856 95 S CB 1.338 64.493 63.200 -0.077 0.000 1.212 95 S HN -0.200 8.020 8.310 -0.151 0.000 0.516 96 P HA 0.246 4.692 4.420 0.044 0.000 0.253 96 P C -1.158 176.131 177.300 -0.019 0.000 1.260 96 P CA 0.515 63.618 63.100 0.005 0.000 0.800 96 P CB -0.220 31.498 31.700 0.031 0.000 1.162 97 S N -1.125 114.551 115.700 -0.040 0.000 2.406 97 S HA -0.126 4.330 4.470 -0.022 0.000 0.224 97 S C 1.449 176.014 174.600 -0.058 0.000 1.030 97 S CA 2.988 61.166 58.200 -0.036 0.000 0.958 97 S CB 0.537 63.719 63.200 -0.029 0.000 0.811 97 S HN -0.115 8.069 8.310 -0.051 0.095 0.489 98 E N 0.633 120.778 120.200 -0.092 0.000 2.160 98 E HA -0.317 4.147 4.350 -0.096 -0.172 0.195 98 E C 2.131 178.647 176.600 -0.140 0.000 0.991 98 E CA 2.871 59.197 56.400 -0.124 0.000 0.810 98 E CB -0.849 28.745 29.700 -0.178 0.000 0.742 98 E HN -0.499 7.802 8.360 -0.098 0.000 0.466 99 S N -2.108 113.508 115.700 -0.140 0.000 2.555 99 S HA -0.162 4.212 4.470 -0.160 0.000 0.230 99 S C 0.779 175.352 174.600 -0.046 0.000 0.978 99 S CA 1.545 59.679 58.200 -0.110 0.000 0.934 99 S CB -0.300 62.877 63.200 -0.038 0.000 0.766 99 S HN 0.007 8.224 8.310 -0.128 0.016 0.533 100 R N -2.059 118.418 120.500 -0.040 0.000 2.119 100 R HA 0.176 4.509 4.340 -0.011 0.000 0.202 100 R C 1.008 177.294 176.300 -0.023 0.000 1.114 100 R CA 0.397 56.485 56.100 -0.020 0.000 1.089 100 R CB 1.431 31.724 30.300 -0.012 0.000 1.000 100 R HN -0.244 7.771 8.270 -0.051 0.224 0.487 101 S N -1.774 113.908 115.700 -0.030 0.000 2.661 101 S HA 0.325 4.783 4.470 -0.020 0.000 0.245 101 S C 0.026 174.605 174.600 -0.035 0.000 1.117 101 S CA -0.119 58.066 58.200 -0.026 0.000 1.091 101 S CB 0.654 63.843 63.200 -0.020 0.000 0.887 101 S HN 0.201 8.489 8.310 -0.036 0.000 0.491 102 G N 1.535 110.306 108.800 -0.049 0.000 2.269 102 G HA2 -0.418 3.579 3.960 -0.079 0.000 0.277 102 G HA3 -0.418 3.516 3.960 -0.043 0.000 0.277 102 G C -0.409 174.457 174.900 -0.057 0.000 1.008 102 G CA 0.722 45.787 45.100 -0.057 0.000 0.774 102 G HN -0.324 7.876 8.290 -0.053 0.059 0.511 103 S N 1.993 117.660 115.700 -0.056 0.000 2.898 103 S HA -0.280 4.168 4.470 -0.037 0.000 0.324 103 S C -0.422 174.141 174.600 -0.061 0.000 1.171 103 S CA 1.599 59.770 58.200 -0.048 0.000 1.288 103 S CB -0.599 62.576 63.200 -0.041 0.000 1.490 103 S HN -0.345 7.884 8.310 -0.057 0.047 0.570 104 N N 2.396 121.063 118.700 -0.054 0.000 2.556 104 N HA -0.242 4.468 4.740 -0.050 0.000 0.288 104 N C -2.291 173.162 175.510 -0.095 0.000 1.226 104 N CA 0.175 53.190 53.050 -0.059 0.000 0.719 104 N CB -1.308 37.154 38.487 -0.043 0.000 0.923 104 N HN -0.104 8.238 8.380 -0.045 0.011 0.544 105 P HA -0.057 4.457 4.420 -0.241 -0.239 0.224 105 P C -1.151 176.036 177.300 -0.187 0.000 1.157 105 P CA 0.752 63.740 63.100 -0.186 0.000 0.799 105 P CB 1.057 32.659 31.700 -0.163 0.000 0.809 106 N N -3.220 115.418 118.700 -0.103 0.000 2.531 106 N HA 0.191 4.876 4.740 -0.091 0.000 0.268 106 N C -1.509 173.977 175.510 -0.039 0.000 1.023 106 N CA -0.691 52.321 53.050 -0.063 0.000 0.896 106 N CB 2.099 40.582 38.487 -0.007 0.000 1.233 106 N HN -0.359 7.946 8.380 -0.078 0.028 0.512 107 R N 3.379 123.848 120.500 -0.050 0.000 2.888 107 R HA 0.435 4.754 4.340 -0.035 0.000 0.264 107 R C -2.452 173.792 176.300 -0.093 0.000 1.045 107 R CA -2.154 53.912 56.100 -0.056 0.000 0.962 107 R CB 4.833 35.096 30.300 -0.061 0.000 1.210 107 R HN 0.601 9.102 8.270 -0.066 -0.271 0.479 108 V N -5.107 114.725 119.914 -0.136 0.000 3.160 108 V HA 0.303 4.332 4.120 -0.288 -0.082 0.310 108 V C -1.598 174.240 176.094 -0.427 0.000 1.181 108 V CA -2.536 59.649 62.300 -0.192 0.000 1.047 108 V CB 3.260 35.177 31.823 0.157 0.000 1.068 108 V HN 0.032 8.150 8.190 -0.120 0.000 0.441 109 R N 0.921 121.095 120.500 -0.543 0.000 2.712 109 R HA 0.321 4.394 4.340 -0.445 0.000 0.272 109 R C -2.385 173.655 176.300 -0.433 0.000 1.032 109 R CA -0.482 55.204 56.100 -0.690 0.000 0.874 109 R CB 4.834 34.145 30.300 -1.648 0.000 1.256 109 R HN 0.466 8.499 8.270 -0.395 0.000 0.468 110 M N -1.336 118.025 119.600 -0.399 0.000 2.716 110 M HA 0.311 4.930 4.480 0.104 -0.076 0.307 110 M C -1.576 174.470 176.300 -0.424 0.000 1.223 110 M CA -0.447 54.761 55.300 -0.153 0.000 0.871 110 M CB 3.448 36.095 32.600 0.079 0.000 1.739 110 M HN -0.025 8.034 8.290 -0.384 0.000 0.475 111 F N -0.481 119.552 119.950 0.138 0.000 2.610 111 F HA 0.372 4.974 4.527 0.125 0.000 0.355 111 F C -0.257 175.595 175.800 0.087 0.000 1.140 111 F CA -1.370 56.702 58.000 0.119 0.000 1.037 111 F CB 0.715 39.788 39.000 0.123 0.000 1.287 111 F HN 0.682 9.163 8.300 0.531 0.137 0.457 112 G N 3.262 112.178 108.800 0.193 0.000 2.624 112 G HA2 0.118 4.241 3.960 0.168 0.000 0.217 112 G HA3 0.118 4.141 3.960 0.104 0.000 0.217 112 G C -1.461 173.437 174.900 -0.002 0.000 1.506 112 G CA -0.312 44.860 45.100 0.119 0.000 1.072 112 G HN 0.110 8.485 8.290 0.141 0.000 0.568 113 P HA -0.088 4.143 4.420 -0.316 0.000 0.221 113 P C 0.672 177.927 177.300 -0.075 0.000 1.155 113 P CA 1.771 64.709 63.100 -0.270 0.000 0.812 113 P CB 0.290 31.721 31.700 -0.448 0.000 0.801 114 D N -0.652 119.739 120.400 -0.016 0.000 2.219 114 D HA -0.210 4.438 4.640 0.012 0.000 0.205 114 D C 0.387 176.714 176.300 0.045 0.000 0.970 114 D CA 2.118 56.129 54.000 0.019 0.000 0.851 114 D CB -0.539 40.281 40.800 0.032 0.000 0.943 114 D HN 0.314 8.678 8.370 -0.010 0.000 0.488 115 K N -3.975 116.472 120.400 0.078 0.000 2.404 115 K HA 0.047 4.437 4.320 0.116 0.000 0.194 115 K C -0.963 175.706 176.600 0.115 0.000 1.023 115 K CA -0.055 56.315 56.287 0.139 0.000 1.094 115 K CB 0.132 32.792 32.500 0.267 0.000 0.841 115 K HN 0.066 8.334 8.250 0.075 0.027 0.523 116 L N -5.619 115.636 121.223 0.052 0.000 2.381 116 L HA 0.470 5.061 4.340 0.016 -0.242 0.268 116 L C -0.548 176.325 176.870 0.004 0.000 0.997 116 L CA -1.811 53.040 54.840 0.017 0.000 0.818 116 L CB 2.699 44.757 42.059 -0.002 0.000 1.310 116 L HN -0.649 7.404 8.230 0.028 0.194 0.416 117 V N 1.207 121.122 119.914 0.002 0.000 2.673 117 V HA -0.068 4.059 4.120 0.012 0.000 0.303 117 V C 0.581 176.692 176.094 0.029 0.000 1.046 117 V CA 0.250 62.558 62.300 0.012 0.000 1.126 117 V CB 2.626 34.453 31.823 0.007 0.000 0.934 117 V HN 0.191 8.374 8.190 -0.012 0.000 0.487 118 R N 8.265 128.783 120.500 0.030 0.000 2.119 118 R HA -0.237 4.126 4.340 0.038 0.000 0.222 118 R C 2.209 178.545 176.300 0.059 0.000 1.088 118 R CA 3.617 59.740 56.100 0.040 0.000 0.984 118 R CB -0.170 30.149 30.300 0.032 0.000 0.884 118 R HN 0.651 8.935 8.270 0.024 0.000 0.447 119 A N -0.549 122.305 122.820 0.058 0.000 2.070 119 A HA -0.131 4.223 4.320 0.057 0.000 0.220 119 A C 0.328 177.990 177.584 0.129 0.000 1.159 119 A CA 2.451 54.531 52.037 0.071 0.000 0.656 119 A CB -0.710 18.325 19.000 0.057 0.000 0.800 119 A HN 0.130 8.307 8.150 0.046 0.000 0.453 120 A N -3.109 119.809 122.820 0.163 0.000 1.988 120 A HA -0.121 4.497 4.320 0.496 0.000 0.201 120 A C 1.574 179.410 177.584 0.421 0.000 1.410 120 A CA 0.892 53.138 52.037 0.348 0.000 0.832 120 A CB 0.477 19.580 19.000 0.173 0.000 0.981 120 A HN -0.742 7.333 8.150 0.110 0.140 0.492 121 A N 0.331 123.275 122.820 0.206 0.000 1.958 121 A HA -0.341 4.090 4.320 0.186 0.000 0.221 121 A C 1.212 178.893 177.584 0.161 0.000 1.178 121 A CA 3.310 55.447 52.037 0.166 0.000 0.642 121 A CB -0.286 18.751 19.000 0.062 0.000 0.816 121 A HN 0.523 8.638 8.150 0.124 0.109 0.453 122 E N -5.777 114.494 120.200 0.118 0.000 2.502 122 E HA -0.116 4.275 4.350 0.067 0.000 0.194 122 E C -0.078 176.505 176.600 -0.028 0.000 1.062 122 E CA -0.026 56.408 56.400 0.057 0.000 0.867 122 E CB -0.372 29.356 29.700 0.047 0.000 0.888 122 E HN -0.545 7.867 8.360 0.118 0.018 0.510 123 K N 1.046 121.414 120.400 -0.053 0.000 2.172 123 K HA 0.124 4.239 4.320 -0.341 0.000 0.276 123 K C -0.408 175.740 176.600 -0.754 0.000 1.013 123 K CA -1.037 54.996 56.287 -0.423 0.000 0.913 123 K CB 1.151 33.322 32.500 -0.549 0.000 1.055 123 K HN 0.156 8.267 8.250 0.137 0.221 0.461 124 R N 3.960 124.075 120.500 -0.642 0.000 2.399 124 R HA -0.231 4.092 4.340 -0.285 -0.154 0.324 124 R C -0.446 175.466 176.300 -0.648 0.000 1.030 124 R CA 0.878 56.695 56.100 -0.473 0.000 0.984 124 R CB -0.340 29.787 30.300 -0.289 0.000 0.961 124 R HN 0.384 8.344 8.270 -0.516 0.000 0.433 125 W N 4.025 125.263 121.300 -0.104 0.000 2.655 125 W HA 0.131 4.702 4.660 -0.148 0.000 0.358 125 W C -1.043 175.402 176.519 -0.122 0.000 1.100 125 W CA -1.277 55.984 57.345 -0.139 0.000 1.195 125 W CB 3.312 32.668 29.460 -0.174 0.000 1.403 125 W HN 0.738 8.790 8.180 -0.074 0.084 0.589 126 D N -5.156 115.330 120.400 0.143 0.000 2.562 126 D HA 0.257 4.918 4.640 0.035 0.000 0.246 126 D C -0.668 175.662 176.300 0.049 0.000 1.347 126 D CA -0.876 53.156 54.000 0.054 0.000 0.800 126 D CB 2.068 42.883 40.800 0.026 0.000 1.111 126 D HN 0.321 8.800 8.370 0.183 0.000 0.508 127 R N -2.641 117.904 120.500 0.076 0.000 2.651 127 R HA 0.719 5.237 4.340 0.091 -0.124 0.278 127 R C -2.880 173.528 176.300 0.180 0.000 1.010 127 R CA -0.891 55.299 56.100 0.150 0.000 0.896 127 R CB 4.587 35.070 30.300 0.304 0.000 1.211 127 R HN 0.203 8.527 8.270 0.090 0.000 0.456 128 V N 1.117 121.089 119.914 0.096 0.000 2.841 128 V HA 0.494 4.771 4.120 0.032 -0.138 0.310 128 V C -2.712 173.334 176.094 -0.079 0.000 1.090 128 V CA -3.135 59.147 62.300 -0.029 0.000 0.930 128 V CB 4.592 36.244 31.823 -0.286 0.000 1.014 128 V HN 0.599 8.829 8.190 0.066 0.000 0.425 129 K N 7.828 128.136 120.400 -0.152 0.000 2.263 129 K HA 0.239 4.417 4.320 -0.237 0.000 0.272 129 K C -1.563 174.954 176.600 -0.139 0.000 1.033 129 K CA -1.203 54.950 56.287 -0.223 0.000 0.884 129 K CB 1.280 33.579 32.500 -0.334 0.000 1.107 129 K HN 0.200 8.266 8.250 -0.115 0.115 0.460 130 I N 7.670 128.157 120.570 -0.137 0.000 2.330 130 I HA 0.427 4.702 4.170 -0.060 -0.141 0.289 130 I C -1.570 174.511 176.117 -0.060 0.000 1.001 130 I CA -2.892 58.349 61.300 -0.099 0.000 1.193 130 I CB 0.396 38.311 38.000 -0.142 0.000 1.345 130 I HN 0.957 8.940 8.210 -0.180 0.118 0.461 131 V N 8.637 128.569 119.914 0.031 0.000 2.483 131 V HA 0.628 5.034 4.120 0.189 -0.174 0.297 131 V C -1.425 174.789 176.094 0.199 0.000 1.027 131 V CA -1.487 60.888 62.300 0.125 0.000 0.855 131 V CB 2.389 34.247 31.823 0.060 0.000 0.995 131 V HN 0.755 8.955 8.190 0.016 0.000 0.424 132 C N 7.530 127.017 119.300 0.311 0.000 2.382 132 C HA 1.009 5.816 4.460 0.251 -0.197 0.363 132 C C -0.816 174.296 174.990 0.204 0.000 1.213 132 C CA -3.017 56.165 59.018 0.272 0.000 2.363 132 C CB 2.280 30.212 27.740 0.319 0.000 2.397 132 C HN 0.974 9.370 8.230 0.429 0.091 0.573 133 S N 3.340 119.169 115.700 0.214 0.000 2.649 133 S HA 0.280 4.824 4.470 0.123 0.000 0.274 133 S C -2.262 172.459 174.600 0.201 0.000 1.176 133 S CA 0.430 58.764 58.200 0.222 0.000 0.988 133 S CB 2.345 65.728 63.200 0.305 0.000 1.071 133 S HN 0.612 8.974 8.310 0.222 0.081 0.478 134 Q N 3.279 123.101 119.800 0.037 0.000 3.339 134 Q HA 0.063 4.424 4.340 0.034 0.000 0.166 134 Q C -3.048 172.719 176.000 -0.387 0.000 0.941 134 Q CA -0.453 55.309 55.803 -0.068 0.000 1.305 134 Q CB 2.790 31.498 28.738 -0.049 0.000 1.580 134 Q HN 0.146 8.395 8.270 -0.036 0.000 0.631 135 P HA 0.162 4.522 4.420 -0.487 -0.232 0.277 135 P C -1.504 175.634 177.300 -0.270 0.000 1.354 135 P CA -0.225 62.672 63.100 -0.339 0.000 0.891 135 P CB -0.709 30.909 31.700 -0.136 0.000 1.058 136 Y N -0.931 119.338 120.300 -0.051 0.000 2.459 136 Y HA 0.242 4.759 4.550 -0.055 0.000 0.271 136 Y C -1.600 174.277 175.900 -0.040 0.000 1.063 136 Y CA -1.485 56.577 58.100 -0.064 0.000 1.216 136 Y CB 0.773 39.164 38.460 -0.115 0.000 1.335 136 Y HN -0.446 7.104 8.280 -1.217 0.000 0.550 137 S N -1.451 114.320 115.700 0.119 0.000 2.768 137 S HA 0.185 4.769 4.470 0.189 0.000 0.300 137 S C -0.365 174.258 174.600 0.038 0.000 1.122 137 S CA -0.833 57.464 58.200 0.162 0.000 0.995 137 S CB 1.836 65.190 63.200 0.256 0.000 1.195 137 S HN -0.703 7.456 8.310 -0.253 0.000 0.547 138 K N -1.129 119.300 120.400 0.048 0.000 2.907 138 K HA 0.014 4.360 4.320 -0.005 -0.029 0.175 138 K C -1.000 175.612 176.600 0.020 0.000 1.860 138 K CA 1.702 57.999 56.287 0.016 0.000 1.404 138 K CB 1.311 33.820 32.500 0.015 0.000 2.100 138 K HN 0.524 8.822 8.250 0.080 0.000 0.616 139 D N -2.924 117.497 120.400 0.035 0.000 2.470 139 D HA -0.044 4.604 4.640 0.014 0.000 0.238 139 D C -0.076 176.243 176.300 0.031 0.000 1.054 139 D CA 0.360 54.375 54.000 0.026 0.000 0.896 139 D CB 1.106 41.921 40.800 0.025 0.000 1.118 139 D HN -0.016 8.384 8.370 0.051 0.000 0.497 140 S N 0.378 116.115 115.700 0.060 0.000 2.525 140 S HA 0.453 4.936 4.470 0.022 0.000 0.290 140 S C -2.026 172.631 174.600 0.094 0.000 1.152 140 S CA -2.475 55.762 58.200 0.062 0.000 1.072 140 S CB 1.379 64.636 63.200 0.095 0.000 1.027 140 S HN -0.389 7.969 8.310 0.079 0.000 0.500 141 P HA 0.193 4.652 4.420 0.064 0.000 0.306 141 P C -1.577 175.757 177.300 0.057 0.000 1.309 141 P CA -0.661 62.453 63.100 0.024 0.000 0.759 141 P CB 1.225 32.888 31.700 -0.063 0.000 1.314 142 F N -5.720 114.190 119.950 -0.066 0.000 3.870 142 F HA -0.095 4.383 4.527 -0.081 0.000 0.319 142 F C -1.541 174.117 175.800 -0.237 0.000 0.975 142 F CA 0.614 58.563 58.000 -0.084 0.000 0.799 142 F CB 2.269 41.266 39.000 -0.004 0.000 1.712 142 F HN -0.101 8.185 8.300 -0.024 0.000 0.460 143 G N -2.798 106.103 108.800 0.169 0.000 2.520 143 G HA2 -0.108 3.817 3.960 -0.196 0.000 0.067 143 G HA3 -0.108 3.601 3.960 -0.564 -0.088 0.067 143 G C -3.040 171.932 174.900 0.120 0.000 0.977 143 G CA 0.857 45.866 45.100 -0.151 0.000 1.152 143 G HN -0.477 8.107 8.290 0.491 0.000 0.479 144 L N -0.848 120.535 121.223 0.267 0.000 2.322 144 L HA 0.390 4.898 4.340 0.129 -0.090 0.269 144 L C 0.011 176.974 176.870 0.154 0.000 1.012 144 L CA -1.143 53.831 54.840 0.223 0.000 0.815 144 L CB 3.817 46.050 42.059 0.290 0.000 1.295 144 L HN -0.405 8.042 8.230 0.361 0.000 0.438 145 S N 0.744 116.458 115.700 0.022 0.000 2.470 145 S HA 0.002 4.566 4.470 0.157 0.000 0.222 145 S C -1.045 173.688 174.600 0.222 0.000 1.024 145 S CA 2.613 60.889 58.200 0.128 0.000 0.931 145 S CB 1.422 64.742 63.200 0.200 0.000 0.791 145 S HN 0.288 8.529 8.310 -0.115 0.000 0.513 146 F N -5.609 114.383 119.950 0.070 0.000 2.878 146 F HA 0.244 4.782 4.527 0.018 0.000 0.322 146 F C -3.091 172.698 175.800 -0.019 0.000 1.154 146 F CA -0.589 57.423 58.000 0.019 0.000 0.896 146 F CB 0.750 39.749 39.000 -0.001 0.000 1.313 146 F HN -0.811 7.197 8.300 -0.486 0.000 0.451 147 V N -3.354 116.637 119.914 0.129 0.000 2.655 147 V HA 0.291 4.310 4.120 -0.167 0.000 0.301 147 V C -1.761 174.243 176.094 -0.149 0.000 1.082 147 V CA -1.234 60.987 62.300 -0.133 0.000 0.899 147 V CB 2.630 34.264 31.823 -0.316 0.000 1.014 147 V HN 0.257 8.583 8.190 0.226 0.000 0.429 148 R N 4.710 125.128 120.500 -0.136 0.000 2.468 148 R HA 0.387 4.674 4.340 -0.088 0.000 0.302 148 R C -1.633 174.579 176.300 -0.148 0.000 1.041 148 R CA -2.519 53.555 56.100 -0.044 0.000 0.899 148 R CB 1.339 31.769 30.300 0.218 0.000 1.167 148 R HN 0.843 8.965 8.270 -0.053 0.117 0.483 149 F N 2.683 122.677 119.950 0.074 0.000 2.371 149 F HA 0.076 4.373 4.527 -0.382 0.000 0.329 149 F C -0.196 175.590 175.800 -0.023 0.000 1.107 149 F CA -0.574 57.342 58.000 -0.140 0.000 1.137 149 F CB 1.760 40.727 39.000 -0.055 0.000 1.214 149 F HN 0.575 8.789 8.300 -0.142 0.000 0.536 150 H N -3.379 115.882 119.070 0.319 0.000 3.083 150 H HA 0.449 5.194 4.556 0.175 -0.084 0.339 150 H C -1.581 173.864 175.328 0.196 0.000 1.020 150 H CA -2.036 54.135 56.048 0.205 0.000 1.360 150 H CB 1.802 31.661 29.762 0.162 0.000 1.811 150 H HN 0.566 8.750 8.280 -0.160 0.000 0.493 151 S N 0.000 115.840 115.700 0.233 0.000 2.498 151 S HA 0.000 4.663 4.470 0.194 -0.077 0.327 151 S CA 0.000 58.307 58.200 0.179 0.000 1.107 151 S CB 0.000 63.269 63.200 0.114 0.000 0.593 151 S HN 0.000 8.441 8.310 0.218 0.000 0.517