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 1r4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTWTcGGLL YNQNKAESNS HHAPLSDGKT GSSYPHWFTN GYDGDGKLPK DATA SEQUENCE GRTPIKFGKS DcDRPPKHSK DGNGKTDHYL LEFPTFPDGH DYKFDSKKPK DATA SEQUENCE ENPGPARVIY TYPNKVFcGI IAHTKENQGE LKLcSH 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.668 177.584 0.141 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 V N -0.139 119.892 119.914 0.196 0.000 3.239 2 V HA -0.198 3.989 4.120 0.111 0.000 0.297 2 V C -0.837 175.435 176.094 0.296 0.000 1.206 2 V CA -0.513 61.896 62.300 0.181 0.000 1.325 2 V CB 0.817 32.702 31.823 0.103 0.000 0.981 2 V HN -0.473 7.840 8.190 0.204 0.000 0.513 3 T N 8.209 122.882 114.554 0.198 0.000 2.727 3 T HA -0.004 4.540 4.350 0.324 0.000 0.295 3 T C -0.502 174.368 174.700 0.283 0.000 0.915 3 T CA 1.043 63.292 62.100 0.247 0.000 1.066 3 T CB -0.526 68.418 68.868 0.127 0.000 0.891 3 T HN -0.104 8.203 8.240 0.111 0.000 0.516 4 W N 8.067 129.473 121.300 0.176 0.000 2.218 4 W HA -0.041 4.759 4.660 0.234 0.000 0.326 4 W C -1.251 175.424 176.519 0.259 0.000 1.276 4 W CA -0.339 57.144 57.345 0.231 0.000 1.210 4 W CB 0.527 30.135 29.460 0.246 0.000 1.143 4 W HN 0.735 9.296 8.180 0.782 0.088 0.563 5 T N 2.065 116.847 114.554 0.381 0.000 2.912 5 T HA 0.448 5.193 4.350 0.418 -0.144 0.299 5 T C -1.832 173.044 174.700 0.293 0.000 1.052 5 T CA -0.427 61.864 62.100 0.318 0.000 0.996 5 T CB 2.573 71.528 68.868 0.145 0.000 1.070 5 T HN 0.176 8.580 8.240 0.273 0.000 0.465 6 c N 5.743 124.537 118.600 0.325 0.000 3.094 6 c HA 0.276 4.937 4.570 0.153 0.000 0.262 6 c C -0.176 174.010 174.090 0.160 0.000 1.459 6 c CA -1.191 55.262 56.329 0.206 0.000 1.570 6 c CB -1.130 41.475 42.510 0.158 0.000 2.056 6 c HN 0.278 8.761 8.230 0.421 0.000 0.499 7 G N 1.631 110.502 108.800 0.119 0.000 2.195 7 G HA2 -0.314 3.686 3.960 0.066 0.000 0.256 7 G HA3 -0.314 3.689 3.960 0.072 0.000 0.256 7 G C -0.240 174.714 174.900 0.089 0.000 0.817 7 G CA 0.816 45.966 45.100 0.084 0.000 1.235 7 G HN 0.049 8.407 8.290 0.114 0.000 0.358 8 G N 0.775 109.623 108.800 0.079 0.000 3.815 8 G HA2 -0.048 3.942 3.960 0.050 0.000 0.112 8 G HA3 -0.048 3.971 3.960 0.099 0.000 0.112 8 G C -1.730 173.186 174.900 0.026 0.000 2.124 8 G CA 0.252 45.393 45.100 0.068 0.000 0.991 8 G HN -0.205 8.125 8.290 0.066 0.000 0.287 9 L N 0.591 121.816 121.223 0.003 0.000 2.309 9 L HA 0.422 4.679 4.340 -0.138 0.000 0.261 9 L C -1.212 175.393 176.870 -0.441 0.000 1.021 9 L CA -1.500 53.221 54.840 -0.199 0.000 0.823 9 L CB 2.949 44.870 42.059 -0.231 0.000 1.366 9 L HN -0.348 7.949 8.230 0.112 0.000 0.423 10 L N -2.438 118.495 121.223 -0.484 0.000 2.469 10 L HA 0.622 4.953 4.340 -0.180 -0.099 0.253 10 L C -0.266 176.150 176.870 -0.757 0.000 1.143 10 L CA -1.998 52.614 54.840 -0.379 0.000 0.804 10 L CB 0.739 42.715 42.059 -0.137 0.000 1.214 10 L HN -0.099 7.922 8.230 -0.348 0.000 0.476 11 Y N -5.682 114.697 120.300 0.132 0.000 2.389 11 Y HA 0.063 4.661 4.550 0.079 0.000 0.333 11 Y C -1.356 174.642 175.900 0.162 0.000 1.168 11 Y CA -1.636 56.539 58.100 0.125 0.000 1.383 11 Y CB 1.431 39.965 38.460 0.124 0.000 1.146 11 Y HN 0.403 8.768 8.280 0.142 0.000 0.503 12 N N 3.509 122.327 118.700 0.197 0.000 2.365 12 N HA -0.356 4.505 4.740 0.202 0.000 0.265 12 N C 0.703 176.288 175.510 0.126 0.000 1.288 12 N CA 1.036 54.183 53.050 0.163 0.000 0.869 12 N CB 0.730 39.270 38.487 0.089 0.000 1.071 12 N HN 0.155 8.614 8.380 0.132 0.000 0.480 13 Q N 7.738 127.607 119.800 0.116 0.000 2.133 13 Q HA -0.505 3.626 4.340 -0.349 0.000 0.208 13 Q C 1.569 177.441 176.000 -0.212 0.000 0.991 13 Q CA 4.267 59.950 55.803 -0.201 0.000 0.867 13 Q CB -0.040 28.549 28.738 -0.249 0.000 0.911 13 Q HN 0.196 8.644 8.270 0.296 0.000 0.417 14 N N -1.423 117.209 118.700 -0.112 0.000 2.069 14 N HA -0.300 4.324 4.740 -0.194 0.000 0.191 14 N C 2.363 177.801 175.510 -0.120 0.000 1.031 14 N CA 3.083 56.057 53.050 -0.127 0.000 0.852 14 N CB -0.229 38.223 38.487 -0.059 0.000 1.018 14 N HN 0.107 8.439 8.380 -0.034 0.028 0.423 15 K N 0.040 120.420 120.400 -0.032 0.000 2.103 15 K HA -0.293 4.021 4.320 -0.010 0.000 0.204 15 K C 2.202 178.801 176.600 -0.001 0.000 1.052 15 K CA 3.284 59.575 56.287 0.006 0.000 0.945 15 K CB -0.096 32.448 32.500 0.073 0.000 0.722 15 K HN -0.161 8.083 8.250 0.001 0.008 0.443 16 A N -1.293 121.542 122.820 0.025 0.000 1.917 16 A HA -0.261 4.083 4.320 0.040 0.000 0.219 16 A C 1.015 178.630 177.584 0.052 0.000 1.182 16 A CA 2.817 54.886 52.037 0.053 0.000 0.633 16 A CB -0.339 18.717 19.000 0.093 0.000 0.819 16 A HN 0.391 8.376 8.150 0.030 0.184 0.448 17 E N -4.496 115.682 120.200 -0.037 0.000 2.075 17 E HA -0.179 4.205 4.350 0.057 0.000 0.190 17 E C 2.050 178.382 176.600 -0.446 0.000 0.969 17 E CA 1.746 58.073 56.400 -0.122 0.000 0.815 17 E CB 0.628 30.225 29.700 -0.171 0.000 0.776 17 E HN -0.130 8.149 8.360 -0.117 0.010 0.457 18 S N 1.352 116.716 115.700 -0.560 0.000 2.345 18 S HA -0.370 3.495 4.470 -1.008 0.000 0.220 18 S C 1.799 176.044 174.600 -0.591 0.000 1.031 18 S CA 3.181 61.033 58.200 -0.580 0.000 0.996 18 S CB 0.138 63.209 63.200 -0.215 0.000 0.882 18 S HN 0.358 8.306 8.310 -0.414 0.114 0.445 19 N N -0.409 118.093 118.700 -0.331 0.000 2.133 19 N HA -0.341 4.306 4.740 -0.155 0.000 0.193 19 N C 1.899 177.142 175.510 -0.445 0.000 1.012 19 N CA 3.291 56.198 53.050 -0.238 0.000 0.871 19 N CB 0.165 38.745 38.487 0.154 0.000 1.011 19 N HN 0.330 8.487 8.380 -0.150 0.133 0.435 20 S N -0.242 115.184 115.700 -0.456 0.000 2.425 20 S HA -0.118 3.277 4.470 -1.792 0.000 0.225 20 S C 1.205 175.459 174.600 -0.576 0.000 1.024 20 S CA 2.403 60.127 58.200 -0.793 0.000 0.951 20 S CB -0.012 63.000 63.200 -0.314 0.000 0.796 20 S HN -0.742 7.190 8.310 -0.333 0.179 0.498 21 H N 1.487 120.238 119.070 -0.531 0.000 2.400 21 H HA -0.318 4.058 4.556 -0.300 0.000 0.295 21 H C 1.465 176.709 175.328 -0.140 0.000 1.118 21 H CA 2.614 58.483 56.048 -0.300 0.000 1.256 21 H CB 0.197 29.876 29.762 -0.138 0.000 1.365 21 H HN -0.083 7.810 8.280 -0.297 0.209 0.502 22 H N -4.716 114.371 119.070 0.029 0.000 2.333 22 H HA -0.109 4.509 4.556 0.103 0.000 0.302 22 H C -0.617 174.723 175.328 0.020 0.000 1.075 22 H CA -0.054 56.053 56.048 0.097 0.000 1.348 22 H CB 0.231 30.164 29.762 0.284 0.000 1.393 22 H HN -0.864 6.954 8.280 -0.729 0.025 0.509 23 A N 1.452 124.062 122.820 -0.350 0.000 2.600 23 A HA -0.181 3.751 4.320 -0.646 0.000 0.244 23 A C -1.800 175.687 177.584 -0.161 0.000 1.016 23 A CA -0.741 50.903 52.037 -0.654 0.000 0.778 23 A CB -0.292 17.729 19.000 -1.632 0.000 0.920 23 A HN -0.432 7.230 8.150 -0.675 0.084 0.513 24 P HA -0.106 4.369 4.420 0.091 0.000 0.276 24 P C -1.306 176.067 177.300 0.121 0.000 1.253 24 P CA -0.820 62.347 63.100 0.112 0.000 0.766 24 P CB 0.568 32.372 31.700 0.174 0.000 0.845 25 L N 5.236 126.532 121.223 0.122 0.000 2.742 25 L HA -0.154 4.341 4.340 0.259 0.000 0.275 25 L C -0.269 176.771 176.870 0.283 0.000 1.141 25 L CA 0.717 55.688 54.840 0.218 0.000 0.987 25 L CB -1.344 40.823 42.059 0.179 0.000 1.319 25 L HN 0.166 8.444 8.230 0.080 0.000 0.478 26 S N 2.098 117.992 115.700 0.323 0.000 2.680 26 S HA 0.097 4.751 4.470 0.307 0.000 0.284 26 S C -2.031 172.755 174.600 0.310 0.000 1.055 26 S CA -0.628 57.744 58.200 0.287 0.000 0.849 26 S CB 2.600 65.907 63.200 0.178 0.000 1.068 26 S HN -0.592 7.918 8.310 0.333 0.000 0.453 27 D N 2.826 123.327 120.400 0.169 0.000 2.470 27 D HA -0.059 4.785 4.640 0.341 0.000 0.226 27 D C 0.319 176.710 176.300 0.151 0.000 1.196 27 D CA -0.153 53.927 54.000 0.133 0.000 0.979 27 D CB -0.283 40.366 40.800 -0.252 0.000 1.059 27 D HN -0.014 8.367 8.370 0.018 0.000 0.515 28 G N 2.659 111.589 108.800 0.217 0.000 2.460 28 G HA2 -0.422 4.027 3.960 0.167 0.000 0.259 28 G HA3 -0.422 3.623 3.960 0.143 0.000 0.259 28 G C -0.325 174.644 174.900 0.115 0.000 0.959 28 G CA 0.652 45.849 45.100 0.161 0.000 1.330 28 G HN -0.160 8.298 8.290 0.280 0.000 0.451 29 K N 2.907 123.388 120.400 0.136 0.000 3.413 29 K HA 0.198 4.569 4.320 0.085 0.000 0.180 29 K C -1.745 174.937 176.600 0.136 0.000 1.038 29 K CA -0.761 55.593 56.287 0.111 0.000 0.864 29 K CB 1.088 33.645 32.500 0.095 0.000 0.739 29 K HN 0.234 8.589 8.250 0.176 0.000 0.477 30 T N -3.027 111.620 114.554 0.154 0.000 2.907 30 T HA 0.348 4.808 4.350 0.182 0.000 0.292 30 T C 0.622 175.403 174.700 0.134 0.000 1.043 30 T CA -2.342 59.873 62.100 0.192 0.000 1.003 30 T CB 2.872 71.937 68.868 0.329 0.000 1.084 30 T HN -0.866 7.459 8.240 0.141 0.000 0.483 31 G N 1.490 110.351 108.800 0.102 0.000 2.574 31 G HA2 -0.412 3.576 3.960 0.047 0.000 0.220 31 G HA3 -0.412 3.763 3.960 0.028 -0.198 0.220 31 G C 0.280 175.216 174.900 0.060 0.000 1.173 31 G CA 2.071 47.204 45.100 0.055 0.000 0.772 31 G HN 0.472 8.826 8.290 0.107 0.000 0.585 32 S N 0.908 116.656 115.700 0.080 0.000 2.355 32 S HA -0.173 4.351 4.470 0.090 0.000 0.210 32 S C 0.899 175.562 174.600 0.104 0.000 1.035 32 S CA 2.817 61.085 58.200 0.113 0.000 1.011 32 S CB 1.074 64.371 63.200 0.162 0.000 1.000 32 S HN -0.233 8.028 8.310 0.092 0.105 0.423 33 S N -3.386 112.393 115.700 0.132 0.000 5.984 33 S HA -0.047 4.418 4.470 -0.007 0.000 0.117 33 S C -1.131 173.464 174.600 -0.008 0.000 1.161 33 S CA 0.541 58.723 58.200 -0.031 0.000 1.393 33 S CB 0.212 63.248 63.200 -0.273 0.000 1.908 33 S HN -0.615 7.839 8.310 0.240 0.000 0.533 34 Y N 4.258 124.630 120.300 0.119 0.000 2.578 34 Y HA -0.018 4.589 4.550 0.095 0.000 0.339 34 Y C -1.614 174.514 175.900 0.380 0.000 1.231 34 Y CA 0.998 59.207 58.100 0.181 0.000 1.461 34 Y CB -0.594 37.925 38.460 0.099 0.000 1.323 34 Y HN -0.605 7.790 8.280 0.191 0.000 0.590 35 P HA 0.231 5.207 4.420 0.832 -0.057 0.289 35 P C -2.164 175.430 177.300 0.489 0.000 1.299 35 P CA -0.695 62.791 63.100 0.642 0.000 0.766 35 P CB 1.574 33.579 31.700 0.509 0.000 1.226 36 H N -7.644 111.549 119.070 0.205 0.000 3.017 36 H HA 0.249 5.036 4.556 0.186 -0.119 0.346 36 H C -1.713 173.764 175.328 0.249 0.000 1.286 36 H CA -1.913 54.232 56.048 0.162 0.000 1.120 36 H CB 2.257 32.028 29.762 0.015 0.000 1.860 36 H HN -0.321 8.279 8.280 0.534 0.000 0.542 37 W N 1.708 123.034 121.300 0.043 0.000 2.181 37 W HA 0.029 4.971 4.660 0.212 -0.155 0.335 37 W C -1.438 175.013 176.519 -0.113 0.000 1.310 37 W CA -0.247 57.107 57.345 0.015 0.000 1.226 37 W CB 0.936 30.310 29.460 -0.144 0.000 1.155 37 W HN 0.262 8.945 8.180 0.395 -0.266 0.565 38 F N 10.729 130.255 119.950 -0.707 0.000 2.363 38 F HA 0.364 4.418 4.527 -0.788 0.000 0.366 38 F C -0.695 174.524 175.800 -0.969 0.000 1.083 38 F CA -3.193 54.347 58.000 -0.768 0.000 1.176 38 F CB 0.241 38.973 39.000 -0.447 0.000 1.432 38 F HN 0.569 8.697 8.300 -0.080 0.124 0.482 39 T N 3.400 116.911 114.554 -1.739 0.000 2.718 39 T HA -0.394 3.218 4.350 -1.230 0.000 0.266 39 T C 1.027 175.226 174.700 -0.835 0.000 1.033 39 T CA 3.300 64.571 62.100 -1.381 0.000 1.151 39 T CB 0.218 68.438 68.868 -1.079 0.000 0.853 39 T HN 0.016 7.105 8.240 -1.918 0.000 0.466 40 N N -2.503 115.360 118.700 -1.394 0.000 2.936 40 N HA -0.390 2.922 4.740 -2.379 0.000 0.236 40 N C -0.979 174.298 175.510 -0.388 0.000 0.930 40 N CA 1.017 53.244 53.050 -1.370 0.000 0.966 40 N CB -0.807 37.153 38.487 -0.878 0.000 1.090 40 N HN 0.305 7.671 8.380 -1.653 0.022 0.592 41 G N -7.209 101.437 108.800 -0.257 0.000 2.260 41 G HA2 -0.371 3.509 3.960 -0.133 0.000 0.179 41 G HA3 -0.371 3.511 3.960 -0.130 0.000 0.179 41 G C -0.312 174.533 174.900 -0.092 0.000 1.002 41 G CA -0.348 44.672 45.100 -0.133 0.000 0.677 41 G HN -0.569 7.390 8.290 -0.376 0.105 0.486 42 Y N -0.595 119.594 120.300 -0.184 0.000 2.260 42 Y HA -0.117 4.417 4.550 -0.026 0.000 0.339 42 Y C -0.734 175.167 175.900 0.001 0.000 1.317 42 Y CA 1.877 59.948 58.100 -0.048 0.000 1.514 42 Y CB 0.552 39.034 38.460 0.036 0.000 1.382 42 Y HN -0.516 7.800 8.280 0.287 0.136 0.581 43 D N -1.130 119.421 120.400 0.252 0.000 2.262 43 D HA 0.018 4.750 4.640 0.154 0.000 0.212 43 D C 0.198 176.731 176.300 0.388 0.000 0.964 43 D CA 1.833 55.964 54.000 0.218 0.000 0.875 43 D CB 2.323 43.202 40.800 0.131 0.000 0.996 43 D HN 0.349 8.882 8.370 0.272 0.000 0.497 44 G N -2.318 106.726 108.800 0.406 0.000 3.989 44 G HA2 -0.062 3.970 3.960 0.121 0.000 0.183 44 G HA3 -0.062 3.944 3.960 0.077 0.000 0.183 44 G C -1.749 173.200 174.900 0.082 0.000 0.892 44 G CA 1.092 46.316 45.100 0.206 0.000 0.914 44 G HN -0.064 8.450 8.290 0.373 0.000 0.347 45 D N 1.708 122.182 120.400 0.123 0.000 3.081 45 D HA 0.270 5.093 4.640 0.016 -0.173 0.243 45 D C 0.057 176.461 176.300 0.173 0.000 1.388 45 D CA 0.637 54.682 54.000 0.075 0.000 1.245 45 D CB 1.924 42.733 40.800 0.015 0.000 1.319 45 D HN -0.058 8.404 8.370 0.153 0.000 0.377 46 G N 0.368 109.261 108.800 0.155 0.000 2.559 46 G HA2 -0.134 3.908 3.960 0.136 0.000 0.235 46 G HA3 -0.134 3.884 3.960 0.097 0.000 0.235 46 G C -0.628 174.412 174.900 0.233 0.000 1.266 46 G CA -0.053 45.138 45.100 0.151 0.000 0.847 46 G HN -0.281 8.078 8.290 0.114 0.000 0.583 47 K N 2.153 122.636 120.400 0.139 0.000 2.274 47 K HA -0.226 4.034 4.320 -0.100 0.000 0.255 47 K C 0.411 176.785 176.600 -0.377 0.000 1.005 47 K CA 0.368 56.587 56.287 -0.113 0.000 0.864 47 K CB 0.243 32.700 32.500 -0.072 0.000 1.013 47 K HN -0.299 8.014 8.250 0.106 0.000 0.519 48 L N -1.073 119.704 121.223 -0.743 0.000 2.506 48 L HA -0.128 3.953 4.340 -0.433 0.000 0.281 48 L C -0.579 176.159 176.870 -0.220 0.000 1.228 48 L CA 0.412 54.964 54.840 -0.481 0.000 0.850 48 L CB -0.896 40.880 42.059 -0.473 0.000 1.110 48 L HN 0.224 7.871 8.230 -0.971 0.000 0.496 49 P HA 0.096 4.476 4.420 -0.067 0.000 0.274 49 P C -1.255 175.999 177.300 -0.077 0.000 1.237 49 P CA -1.145 61.907 63.100 -0.081 0.000 0.793 49 P CB 0.825 32.494 31.700 -0.053 0.000 0.977 50 K N 1.558 121.926 120.400 -0.053 0.000 2.255 50 K HA -0.357 3.934 4.320 -0.049 0.000 0.269 50 K C 0.058 176.633 176.600 -0.042 0.000 1.158 50 K CA 1.215 57.475 56.287 -0.044 0.000 1.155 50 K CB -1.337 31.145 32.500 -0.030 0.000 0.889 50 K HN 0.263 8.487 8.250 -0.043 0.000 0.440 51 G N 4.668 113.439 108.800 -0.048 0.000 2.905 51 G HA2 -0.233 3.704 3.960 -0.038 0.000 0.210 51 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.210 51 G C -1.598 173.271 174.900 -0.052 0.000 0.991 51 G CA -0.675 44.400 45.100 -0.042 0.000 1.210 51 G HN 0.039 8.293 8.290 -0.060 0.000 0.602 52 R N 0.404 120.865 120.500 -0.064 0.000 2.765 52 R HA 0.186 4.493 4.340 -0.055 0.000 0.277 52 R C -2.415 173.839 176.300 -0.077 0.000 1.028 52 R CA 0.147 56.204 56.100 -0.072 0.000 0.860 52 R CB 1.748 31.989 30.300 -0.099 0.000 1.270 52 R HN -0.177 8.056 8.270 -0.062 0.000 0.484 53 T N 3.104 117.616 114.554 -0.071 0.000 3.050 53 T HA 0.420 4.725 4.350 -0.074 0.000 0.310 53 T C -1.858 172.802 174.700 -0.067 0.000 0.978 53 T CA -1.553 60.507 62.100 -0.066 0.000 1.013 53 T CB 1.617 70.456 68.868 -0.049 0.000 1.000 53 T HN 0.149 8.352 8.240 -0.063 0.000 0.447 54 P HA 0.196 4.724 4.420 -0.054 -0.140 0.277 54 P C -1.020 176.225 177.300 -0.093 0.000 1.276 54 P CA -1.317 61.752 63.100 -0.052 0.000 0.788 54 P CB 1.107 32.819 31.700 0.020 0.000 1.114 55 I N 0.193 120.680 120.570 -0.139 0.000 2.337 55 I HA -0.077 3.923 4.170 -0.283 0.000 0.291 55 I C -0.747 174.883 176.117 -0.811 0.000 1.046 55 I CA -0.245 60.816 61.300 -0.398 0.000 1.324 55 I CB 0.016 37.826 38.000 -0.316 0.000 1.409 55 I HN -0.259 8.150 8.210 -0.040 -0.223 0.494 56 K N 7.744 127.821 120.400 -0.538 0.000 2.276 56 K HA -0.061 4.093 4.320 -0.278 0.000 0.283 56 K C -1.111 175.190 176.600 -0.498 0.000 1.044 56 K CA 0.202 56.253 56.287 -0.394 0.000 0.944 56 K CB 0.041 32.461 32.500 -0.133 0.000 1.012 56 K HN 0.253 8.291 8.250 -0.355 0.000 0.472 57 F N 4.775 124.788 119.950 0.106 0.000 2.577 57 F HA 0.153 4.776 4.527 0.161 0.000 0.276 57 F C 0.744 176.632 175.800 0.148 0.000 1.032 57 F CA 0.295 58.377 58.000 0.137 0.000 1.297 57 F CB 1.178 40.250 39.000 0.121 0.000 1.061 57 F HN 0.155 8.558 8.300 0.173 0.000 0.680 58 G N -2.512 106.487 108.800 0.332 0.000 2.227 58 G HA2 -0.307 3.755 3.960 0.170 0.000 0.168 58 G HA3 -0.307 3.786 3.960 0.220 0.000 0.168 58 G C -0.639 174.382 174.900 0.201 0.000 1.006 58 G CA -0.254 44.981 45.100 0.225 0.000 0.684 58 G HN 0.061 8.584 8.290 0.389 0.000 0.489 59 K N 0.554 121.090 120.400 0.227 0.000 2.159 59 K HA 0.356 4.750 4.320 0.124 0.000 0.266 59 K C -0.232 176.451 176.600 0.139 0.000 0.975 59 K CA -1.154 55.223 56.287 0.149 0.000 0.865 59 K CB 1.191 33.753 32.500 0.103 0.000 1.087 59 K HN -0.260 8.181 8.250 0.318 0.000 0.446 60 S N 2.566 118.325 115.700 0.097 0.000 2.607 60 S HA -0.144 4.391 4.470 0.109 0.000 0.224 60 S C 0.336 174.977 174.600 0.069 0.000 0.969 60 S CA 1.424 59.676 58.200 0.087 0.000 0.927 60 S CB -0.183 63.055 63.200 0.063 0.000 0.772 60 S HN 0.625 8.983 8.310 0.081 0.000 0.533 61 D N 2.304 122.734 120.400 0.050 0.000 2.202 61 D HA -0.001 4.647 4.640 0.013 0.000 0.214 61 D C 0.700 177.019 176.300 0.031 0.000 0.967 61 D CA 2.673 56.687 54.000 0.023 0.000 0.871 61 D CB 0.028 40.826 40.800 -0.003 0.000 1.020 61 D HN 0.171 8.491 8.370 0.055 0.083 0.474 62 c N -3.684 114.915 118.600 -0.003 0.000 2.457 62 c HA -0.128 4.397 4.570 -0.075 0.000 0.278 62 c C 0.759 174.928 174.090 0.133 0.000 1.309 62 c CA 0.681 56.977 56.329 -0.055 0.000 1.735 62 c CB -0.775 41.477 42.510 -0.432 0.000 1.992 62 c HN 0.215 8.443 8.230 -0.003 0.000 0.493 63 D N 0.051 120.583 120.400 0.220 0.000 2.144 63 D HA -0.177 4.658 4.640 0.325 0.000 0.199 63 D C 0.130 176.561 176.300 0.218 0.000 0.984 63 D CA 1.795 55.947 54.000 0.254 0.000 0.834 63 D CB 0.387 41.313 40.800 0.210 0.000 0.955 63 D HN -0.402 8.080 8.370 0.187 0.000 0.465 64 R N -0.008 120.585 120.500 0.155 0.000 2.873 64 R HA -0.174 4.268 4.340 0.169 0.000 0.267 64 R C -1.837 174.551 176.300 0.147 0.000 1.009 64 R CA -0.406 55.788 56.100 0.157 0.000 1.152 64 R CB -0.509 29.863 30.300 0.120 0.000 1.047 64 R HN -0.810 7.440 8.270 0.127 0.095 0.470 65 P HA 0.196 4.605 4.420 -0.017 0.000 0.276 65 P C -2.094 175.185 177.300 -0.036 0.000 1.235 65 P CA -1.527 61.650 63.100 0.128 0.000 0.772 65 P CB -0.293 31.583 31.700 0.293 0.000 0.871 66 P HA -0.017 4.370 4.420 -0.308 -0.151 0.274 66 P C -0.534 176.567 177.300 -0.331 0.000 1.256 66 P CA -0.870 62.064 63.100 -0.276 0.000 0.795 66 P CB 1.095 32.736 31.700 -0.098 0.000 1.038 67 K N -0.051 120.070 120.400 -0.465 0.000 3.237 67 K HA 0.162 4.534 4.320 -0.237 -0.195 0.197 67 K C -0.955 175.467 176.600 -0.296 0.000 1.133 67 K CA -1.568 54.503 56.287 -0.361 0.000 0.944 67 K CB 0.019 32.246 32.500 -0.454 0.000 0.952 67 K HN 0.272 8.264 8.250 -0.430 0.000 0.515 68 H N 2.069 120.846 119.070 -0.489 0.000 2.603 68 H HA 0.002 4.115 4.556 -0.739 0.000 0.370 68 H C -1.307 173.688 175.328 -0.555 0.000 1.225 68 H CA 1.720 57.303 56.048 -0.775 0.000 1.410 68 H CB 1.594 30.389 29.762 -1.612 0.000 1.495 68 H HN -0.126 8.009 8.280 -0.241 0.000 0.602 69 S N -0.021 115.017 115.700 -1.103 0.000 2.800 69 S HA 0.077 4.335 4.470 -0.352 0.000 0.293 69 S C -0.990 173.238 174.600 -0.620 0.000 1.209 69 S CA -0.690 57.151 58.200 -0.600 0.000 0.884 69 S CB 1.972 64.935 63.200 -0.396 0.000 1.244 69 S HN -0.101 6.917 8.310 -2.153 0.000 0.540 70 K N 1.171 121.376 120.400 -0.324 0.000 2.121 70 K HA 0.013 4.209 4.320 -0.206 0.000 0.235 70 K C -1.229 175.224 176.600 -0.246 0.000 1.200 70 K CA 1.009 57.159 56.287 -0.228 0.000 1.115 70 K CB -1.178 31.246 32.500 -0.126 0.000 1.474 70 K HN 0.313 8.400 8.250 -0.273 0.000 0.295 71 D N 0.916 121.115 120.400 -0.336 0.000 1.356 71 D HA 0.004 4.538 4.640 -0.177 0.000 0.782 71 D C -0.273 175.836 176.300 -0.318 0.000 0.612 71 D CA 0.666 54.505 54.000 -0.268 0.000 1.278 71 D CB 1.504 42.155 40.800 -0.248 0.000 1.260 71 D HN -0.109 7.946 8.370 -0.467 0.035 0.451 72 G N 0.484 108.939 108.800 -0.576 0.000 3.102 72 G HA2 -0.256 3.398 3.960 -0.783 0.000 0.200 72 G HA3 -0.256 3.475 3.960 -0.381 0.000 0.200 72 G C -2.241 172.142 174.900 -0.862 0.000 1.685 72 G CA 0.215 44.921 45.100 -0.658 0.000 1.299 72 G HN 0.462 8.287 8.290 -0.775 0.000 0.576 73 N N 2.926 121.359 118.700 -0.444 0.000 2.757 73 N HA 0.162 4.700 4.740 -0.337 0.000 0.296 73 N C 0.388 175.798 175.510 -0.165 0.000 1.874 73 N CA -1.716 51.164 53.050 -0.282 0.000 0.885 73 N CB 0.349 38.788 38.487 -0.080 0.000 1.242 73 N HN -0.361 7.842 8.380 -0.293 0.000 0.488 74 G N 1.895 110.566 108.800 -0.216 0.000 2.645 74 G HA2 -0.221 3.675 3.960 -0.108 0.000 0.179 74 G HA3 -0.221 3.645 3.960 -0.158 0.000 0.179 74 G C -0.197 174.688 174.900 -0.026 0.000 1.515 74 G CA 1.068 46.093 45.100 -0.125 0.000 0.852 74 G HN -0.433 7.824 8.290 -0.343 -0.173 0.481 75 K N -0.838 119.556 120.400 -0.010 0.000 2.088 75 K HA -0.062 4.292 4.320 0.056 0.000 0.201 75 K C 1.584 178.276 176.600 0.153 0.000 1.054 75 K CA 1.044 57.364 56.287 0.054 0.000 1.025 75 K CB -0.250 32.271 32.500 0.035 0.000 1.258 75 K HN -0.293 8.031 8.250 -0.052 -0.105 0.456 76 T N -1.158 113.506 114.554 0.183 0.000 3.176 76 T HA 0.056 4.692 4.350 0.476 0.000 0.263 76 T C -1.312 173.639 174.700 0.418 0.000 1.021 76 T CA -0.812 61.487 62.100 0.331 0.000 0.905 76 T CB -0.248 68.745 68.868 0.208 0.000 1.057 76 T HN -0.109 8.206 8.240 0.125 0.000 0.558 77 D N 0.062 120.573 120.400 0.185 0.000 3.465 77 D HA -0.217 4.441 4.640 -0.052 -0.050 0.252 77 D C 0.645 177.024 176.300 0.132 0.000 1.399 77 D CA 1.375 55.400 54.000 0.041 0.000 0.946 77 D CB -0.295 40.453 40.800 -0.087 0.000 1.183 77 D HN -0.133 8.221 8.370 0.092 0.071 0.622 78 H N 0.294 119.461 119.070 0.161 0.000 2.813 78 H HA 0.177 5.090 4.556 0.294 -0.181 0.312 78 H C -0.253 175.101 175.328 0.043 0.000 1.228 78 H CA -2.635 53.500 56.048 0.145 0.000 1.154 78 H CB -2.303 27.514 29.762 0.092 0.000 1.418 78 H HN 0.173 8.262 8.280 -0.318 0.000 0.525 79 Y N -1.162 119.106 120.300 -0.054 0.000 2.511 79 Y HA 0.005 4.547 4.550 -0.013 0.000 0.332 79 Y C -1.123 174.879 175.900 0.170 0.000 1.177 79 Y CA -1.471 56.634 58.100 0.009 0.000 1.422 79 Y CB 0.272 38.640 38.460 -0.154 0.000 1.271 79 Y HN -0.409 7.739 8.280 -0.046 0.104 0.550 80 L N 4.227 125.571 121.223 0.201 0.000 2.426 80 L HA 0.006 4.448 4.340 -0.070 -0.143 0.271 80 L C -0.663 176.294 176.870 0.145 0.000 1.169 80 L CA 0.232 55.102 54.840 0.050 0.000 0.836 80 L CB 0.922 42.980 42.059 -0.002 0.000 1.112 80 L HN 0.230 8.627 8.230 0.277 0.000 0.465 81 L N 2.783 123.924 121.223 -0.138 0.000 2.431 81 L HA 0.872 5.437 4.340 0.032 -0.205 0.266 81 L C -2.509 174.080 176.870 -0.468 0.000 0.978 81 L CA -1.434 53.312 54.840 -0.157 0.000 0.822 81 L CB 4.157 46.202 42.059 -0.023 0.000 1.310 81 L HN 0.494 8.506 8.230 -0.363 0.000 0.409 82 E N 3.405 123.427 120.200 -0.296 0.000 2.254 82 E HA 0.843 5.154 4.350 -0.434 -0.221 0.261 82 E C -1.965 174.665 176.600 0.050 0.000 1.051 82 E CA -2.727 53.495 56.400 -0.297 0.000 0.902 82 E CB 3.265 32.713 29.700 -0.420 0.000 1.168 82 E HN 0.111 8.334 8.360 -0.228 0.000 0.423 83 F N -1.721 118.112 119.950 -0.195 0.000 2.622 83 F HA 0.405 4.963 4.527 0.051 0.000 0.318 83 F C -2.997 172.601 175.800 -0.336 0.000 1.135 83 F CA -2.411 55.508 58.000 -0.134 0.000 1.015 83 F CB 3.988 42.921 39.000 -0.111 0.000 1.275 83 F HN -0.223 8.003 8.300 -0.123 0.000 0.457 84 P HA 0.156 4.124 4.420 -1.003 -0.149 0.271 84 P C -1.429 175.072 177.300 -1.332 0.000 1.380 84 P CA -0.671 61.653 63.100 -1.294 0.000 0.992 84 P CB -0.696 30.071 31.700 -1.556 0.000 1.230 85 T N 3.656 117.713 114.554 -0.828 0.000 2.781 85 T HA 0.064 4.454 4.350 -0.371 -0.263 0.305 85 T C -0.937 173.574 174.700 -0.314 0.000 1.001 85 T CA -1.749 60.092 62.100 -0.432 0.000 0.950 85 T CB 0.827 69.636 68.868 -0.099 0.000 0.955 85 T HN -0.475 7.337 8.240 -0.714 0.000 0.471 86 F N 7.022 126.956 119.950 -0.026 0.000 2.380 86 F HA 0.130 4.764 4.527 0.178 0.000 0.325 86 F C -0.435 175.368 175.800 0.006 0.000 1.136 86 F CA -2.205 55.789 58.000 -0.010 0.000 1.171 86 F CB -0.535 38.287 39.000 -0.296 0.000 1.230 86 F HN -0.128 7.987 8.300 -0.309 0.000 0.554 87 P HA -0.170 4.277 4.420 0.045 0.000 0.221 87 P C 1.060 178.374 177.300 0.024 0.000 1.155 87 P CA 1.532 64.637 63.100 0.009 0.000 0.812 87 P CB 0.434 32.046 31.700 -0.147 0.000 0.801 88 D N -2.265 118.144 120.400 0.014 0.000 2.220 88 D HA -0.291 4.384 4.640 0.059 0.000 0.198 88 D C 0.968 177.305 176.300 0.061 0.000 1.001 88 D CA 1.961 55.988 54.000 0.045 0.000 0.875 88 D CB -0.450 40.430 40.800 0.133 0.000 0.921 88 D HN 0.218 8.599 8.370 0.018 0.000 0.454 89 G N -3.479 105.337 108.800 0.026 0.000 2.176 89 G HA2 -0.345 3.685 3.960 0.116 0.000 0.253 89 G HA3 -0.345 3.680 3.960 0.109 0.000 0.253 89 G C -1.247 173.757 174.900 0.172 0.000 0.979 89 G CA 0.178 45.339 45.100 0.102 0.000 0.641 89 G HN -0.643 7.591 8.290 -0.015 0.047 0.530 90 H N -2.303 116.910 119.070 0.239 0.000 2.848 90 H HA 0.020 4.691 4.556 0.192 0.000 0.317 90 H C -0.785 174.773 175.328 0.383 0.000 1.046 90 H CA -1.470 54.720 56.048 0.238 0.000 1.470 90 H CB 0.380 30.235 29.762 0.154 0.000 1.483 90 H HN -0.418 7.717 8.280 -0.135 0.065 0.548 91 D N 5.478 126.183 120.400 0.508 0.000 2.380 91 D HA -0.266 4.859 4.640 0.809 0.000 0.270 91 D C -0.743 175.958 176.300 0.669 0.000 1.363 91 D CA -0.027 54.354 54.000 0.636 0.000 1.057 91 D CB -0.578 40.474 40.800 0.420 0.000 1.096 91 D HN 0.194 8.793 8.370 0.382 0.000 0.524 92 Y N 6.921 127.678 120.300 0.762 0.000 3.073 92 Y HA -0.349 4.639 4.550 0.731 0.000 0.343 92 Y C 0.572 176.660 175.900 0.312 0.000 1.274 92 Y CA 0.116 58.641 58.100 0.709 0.000 1.554 92 Y CB 0.608 39.530 38.460 0.770 0.000 1.250 92 Y HN -0.573 8.287 8.280 0.987 0.012 0.622 93 K N 7.113 127.369 120.400 -0.241 0.000 3.000 93 K HA -0.185 3.800 4.320 -0.559 0.000 0.265 93 K C -0.845 175.183 176.600 -0.953 0.000 1.260 93 K CA -0.180 55.779 56.287 -0.548 0.000 1.209 93 K CB -2.598 29.770 32.500 -0.219 0.000 1.484 93 K HN 0.320 8.717 8.250 0.245 0.000 0.283 94 F N -2.896 116.535 119.950 -0.865 0.000 2.558 94 F HA -0.143 3.973 4.527 -0.685 0.000 0.298 94 F C 0.499 176.244 175.800 -0.092 0.000 1.119 94 F CA 0.652 58.347 58.000 -0.509 0.000 1.451 94 F CB -0.531 38.473 39.000 0.007 0.000 1.091 94 F HN 0.150 7.544 8.300 -1.392 0.070 0.563 95 D N -0.840 119.308 120.400 -0.421 0.000 2.327 95 D HA -0.021 4.669 4.640 0.084 0.000 0.205 95 D C 0.041 176.270 176.300 -0.117 0.000 0.989 95 D CA 0.908 54.823 54.000 -0.143 0.000 0.873 95 D CB 0.572 41.232 40.800 -0.233 0.000 0.955 95 D HN 0.271 8.012 8.370 -0.969 0.047 0.515 96 S N -0.714 114.875 115.700 -0.185 0.000 2.399 96 S HA 0.047 4.474 4.470 -0.072 0.000 0.301 96 S C -0.116 174.448 174.600 -0.059 0.000 1.093 96 S CA -0.796 57.339 58.200 -0.108 0.000 1.077 96 S CB -0.319 62.807 63.200 -0.122 0.000 0.980 96 S HN -0.286 7.690 8.310 -0.313 0.146 0.494 97 K N 6.104 126.495 120.400 -0.016 0.000 2.032 97 K HA -0.283 4.133 4.320 0.030 -0.077 0.209 97 K C -0.181 176.430 176.600 0.017 0.000 1.048 97 K CA 2.317 58.613 56.287 0.014 0.000 0.927 97 K CB 0.151 32.663 32.500 0.020 0.000 0.712 97 K HN -0.056 8.185 8.250 -0.015 0.000 0.441 98 K N -1.477 118.925 120.400 0.005 0.000 2.507 98 K HA 0.274 4.605 4.320 0.019 0.000 0.251 98 K C -2.303 174.294 176.600 -0.005 0.000 0.943 98 K CA -2.476 53.816 56.287 0.008 0.000 0.794 98 K CB 1.780 34.286 32.500 0.011 0.000 1.188 98 K HN -0.127 8.121 8.250 -0.004 0.000 0.428 99 P HA 0.087 4.518 4.420 0.018 0.000 0.277 99 P C -2.394 174.922 177.300 0.025 0.000 1.276 99 P CA -0.560 62.547 63.100 0.012 0.000 0.788 99 P CB 1.066 32.770 31.700 0.008 0.000 1.114 100 K N -1.289 119.149 120.400 0.062 0.000 2.541 100 K HA 0.157 4.548 4.320 0.117 0.000 0.250 100 K C -1.210 175.495 176.600 0.175 0.000 0.950 100 K CA -0.969 55.395 56.287 0.129 0.000 0.805 100 K CB 2.457 35.044 32.500 0.145 0.000 1.166 100 K HN -0.145 8.140 8.250 0.057 0.000 0.430 101 E N 3.093 123.462 120.200 0.282 0.000 2.349 101 E HA -0.056 4.357 4.350 0.105 0.000 0.262 101 E C -0.364 176.364 176.600 0.213 0.000 1.088 101 E CA 0.146 56.677 56.400 0.217 0.000 0.899 101 E CB 1.128 30.943 29.700 0.191 0.000 1.044 101 E HN 0.239 8.835 8.360 0.393 0.000 0.420 102 N N 2.225 120.967 118.700 0.070 0.000 2.458 102 N HA -0.023 4.768 4.740 0.086 0.000 0.258 102 N C -1.320 174.219 175.510 0.048 0.000 1.219 102 N CA -0.786 52.295 53.050 0.052 0.000 0.902 102 N CB 0.498 38.993 38.487 0.014 0.000 1.076 102 N HN 0.222 8.610 8.380 0.014 0.000 0.455 103 P HA 0.099 4.347 4.420 -0.287 0.000 0.302 103 P C -1.155 176.181 177.300 0.061 0.000 1.301 103 P CA -0.610 62.414 63.100 -0.127 0.000 0.745 103 P CB 0.781 32.335 31.700 -0.243 0.000 1.331 104 G N -2.979 105.698 108.800 -0.204 0.000 2.574 104 G HA2 0.213 4.246 3.960 0.122 0.000 0.299 104 G HA3 0.213 4.091 3.960 -0.136 0.000 0.299 104 G C -1.495 173.324 174.900 -0.135 0.000 1.298 104 G CA -1.879 43.180 45.100 -0.068 0.000 0.952 104 G HN -0.112 7.884 8.290 -0.489 0.000 0.477 105 P HA -0.039 4.406 4.420 0.042 0.000 0.229 105 P C -1.792 175.442 177.300 -0.110 0.000 1.160 105 P CA 0.543 63.652 63.100 0.014 0.000 0.777 105 P CB 0.896 32.658 31.700 0.104 0.000 0.814 106 A N -2.919 119.741 122.820 -0.266 0.000 2.318 106 A HA 0.812 5.147 4.320 -0.415 -0.264 0.324 106 A C -1.219 175.956 177.584 -0.680 0.000 1.170 106 A CA -1.737 49.962 52.037 -0.564 0.000 0.810 106 A CB 2.206 20.555 19.000 -1.086 0.000 1.198 106 A HN -0.708 7.271 8.150 -0.206 0.048 0.484 107 R N 0.931 121.087 120.500 -0.572 0.000 2.771 107 R HA 0.624 4.721 4.340 -0.573 -0.101 0.274 107 R C -1.729 174.296 176.300 -0.458 0.000 0.987 107 R CA -1.588 54.201 56.100 -0.518 0.000 0.908 107 R CB 4.901 34.943 30.300 -0.430 0.000 1.213 107 R HN -0.195 7.770 8.270 -0.509 0.000 0.468 108 V N 2.969 122.671 119.914 -0.354 0.000 2.455 108 V HA 0.042 3.957 4.120 -0.576 -0.140 0.273 108 V C -1.840 174.012 176.094 -0.403 0.000 1.045 108 V CA -0.222 61.846 62.300 -0.387 0.000 0.976 108 V CB 1.149 32.867 31.823 -0.175 0.000 0.993 108 V HN 0.505 8.543 8.190 -0.254 0.000 0.475 109 I N 9.633 129.871 120.570 -0.553 0.000 2.362 109 I HA 0.510 4.545 4.170 -0.553 -0.197 0.289 109 I C -1.586 174.244 176.117 -0.478 0.000 0.994 109 I CA -2.068 58.923 61.300 -0.515 0.000 1.158 109 I CB 1.040 38.793 38.000 -0.411 0.000 1.315 109 I HN 0.831 8.633 8.210 -0.681 0.000 0.451 110 Y N 4.025 124.137 120.300 -0.314 0.000 2.562 110 Y HA 0.647 5.137 4.550 -0.345 -0.147 0.345 110 Y C -1.899 173.892 175.900 -0.181 0.000 1.045 110 Y CA -3.329 54.606 58.100 -0.274 0.000 1.028 110 Y CB 2.970 41.305 38.460 -0.208 0.000 1.297 110 Y HN 0.578 8.316 8.280 -0.903 0.000 0.463 111 T N -1.412 113.201 114.554 0.099 0.000 2.849 111 T HA -0.041 4.307 4.350 -0.003 0.000 0.284 111 T C -1.331 173.464 174.700 0.157 0.000 1.004 111 T CA -1.502 60.634 62.100 0.060 0.000 1.021 111 T CB 1.506 70.379 68.868 0.010 0.000 1.013 111 T HN 0.049 8.308 8.240 0.031 0.000 0.527 112 Y N 1.134 121.370 120.300 -0.107 0.000 2.496 112 Y HA 0.401 4.913 4.550 -0.064 0.000 0.331 112 Y C -1.498 174.360 175.900 -0.071 0.000 1.140 112 Y CA -2.855 55.157 58.100 -0.146 0.000 1.166 112 Y CB 2.121 40.301 38.460 -0.467 0.000 1.249 112 Y HN -0.498 7.824 8.280 0.070 0.000 0.479 113 P HA -0.104 3.333 4.420 -1.639 0.000 0.214 113 P C -1.111 175.908 177.300 -0.469 0.000 1.162 113 P CA 1.251 63.635 63.100 -1.194 0.000 0.871 113 P CB 0.244 31.237 31.700 -1.179 0.000 0.783 114 N N -0.890 117.613 118.700 -0.327 0.000 2.347 114 N HA -0.221 4.364 4.740 -0.258 0.000 0.278 114 N C -0.324 175.070 175.510 -0.193 0.000 1.367 114 N CA 0.859 53.770 53.050 -0.232 0.000 0.898 114 N CB -0.237 38.153 38.487 -0.160 0.000 1.203 114 N HN -0.171 8.012 8.380 -0.329 0.000 0.491 115 K N 5.564 125.787 120.400 -0.295 0.000 1.981 115 K HA -0.149 4.228 4.320 -0.239 -0.201 0.220 115 K C 0.508 177.037 176.600 -0.119 0.000 1.176 115 K CA 0.665 56.723 56.287 -0.381 0.000 1.181 115 K CB -0.859 31.133 32.500 -0.847 0.000 1.218 115 K HN 0.174 8.210 8.250 -0.356 0.000 0.260 116 V N 5.914 125.818 119.914 -0.017 0.000 2.055 116 V HA -0.217 3.911 4.120 0.013 0.000 0.248 116 V C -0.823 175.299 176.094 0.048 0.000 1.476 116 V CA -0.862 61.444 62.300 0.011 0.000 1.417 116 V CB -0.597 31.218 31.823 -0.013 0.000 1.465 116 V HN 0.079 8.227 8.190 -0.007 0.038 0.502 117 F N 7.403 127.303 119.950 -0.085 0.000 2.417 117 F HA -0.414 4.065 4.527 -0.080 0.000 0.412 117 F C -1.001 174.699 175.800 -0.167 0.000 0.964 117 F CA 0.721 58.643 58.000 -0.130 0.000 1.081 117 F CB -0.197 38.694 39.000 -0.183 0.000 0.909 117 F HN 0.181 8.515 8.300 0.168 0.067 0.522 118 c N 7.442 125.767 118.600 -0.459 0.000 2.558 118 c HA -0.009 4.543 4.570 -0.030 0.000 0.288 118 c C -0.604 173.364 174.090 -0.204 0.000 1.338 118 c CA -0.165 55.967 56.329 -0.329 0.000 1.760 118 c CB 0.455 42.399 42.510 -0.944 0.000 2.159 118 c HN 0.500 8.314 8.230 -0.694 0.000 0.518 119 G N -3.757 104.480 108.800 -0.939 0.000 2.357 119 G HA2 -0.060 2.858 3.960 -1.737 0.000 0.289 119 G HA3 -0.060 3.940 3.960 0.067 0.000 0.289 119 G C -3.121 171.354 174.900 -0.708 0.000 1.302 119 G CA -0.417 44.172 45.100 -0.852 0.000 0.936 119 G HN -0.902 6.573 8.290 -1.358 0.000 0.513 120 I N -0.053 120.363 120.570 -0.258 0.000 2.493 120 I HA 0.920 5.055 4.170 -0.409 -0.210 0.298 120 I C -0.690 175.355 176.117 -0.121 0.000 0.998 120 I CA -1.641 59.506 61.300 -0.256 0.000 1.137 120 I CB 3.257 41.121 38.000 -0.227 0.000 1.310 120 I HN 0.068 8.367 8.210 0.148 0.000 0.445 121 I N 0.214 120.639 120.570 -0.242 0.000 2.750 121 I HA 1.162 5.416 4.170 -0.122 -0.158 0.308 121 I C -1.900 174.052 176.117 -0.276 0.000 1.016 121 I CA -2.876 58.288 61.300 -0.226 0.000 1.098 121 I CB 3.945 41.755 38.000 -0.316 0.000 1.279 121 I HN 0.090 8.089 8.210 -0.353 0.000 0.454 122 A N 0.920 123.580 122.820 -0.266 0.000 2.549 122 A HA 0.378 4.574 4.320 -0.371 -0.099 0.291 122 A C -1.877 175.550 177.584 -0.262 0.000 1.034 122 A CA -0.261 51.616 52.037 -0.265 0.000 0.655 122 A CB 2.516 21.463 19.000 -0.088 0.000 1.299 122 A HN 0.870 8.878 8.150 -0.235 0.000 0.427 123 H N 0.140 119.201 119.070 -0.015 0.000 2.908 123 H HA 0.257 4.978 4.556 -0.001 -0.166 0.269 123 H C 0.281 175.616 175.328 0.011 0.000 1.303 123 H CA -0.726 55.321 56.048 -0.001 0.000 1.341 123 H CB -1.190 28.572 29.762 -0.000 0.000 1.519 123 H HN 0.369 8.724 8.280 0.126 0.000 0.505 124 T N 4.742 119.348 114.554 0.087 0.000 3.284 124 T HA 0.129 4.528 4.350 0.081 0.000 0.249 124 T C -0.050 174.685 174.700 0.058 0.000 0.944 124 T CA -0.726 61.416 62.100 0.070 0.000 0.919 124 T CB -1.039 67.861 68.868 0.053 0.000 1.089 124 T HN 0.071 8.337 8.240 0.044 0.000 0.576 125 K N 0.974 121.416 120.400 0.070 0.000 2.335 125 K HA 0.010 4.352 4.320 0.037 0.000 0.195 125 K C 0.476 177.099 176.600 0.039 0.000 1.058 125 K CA 1.260 57.576 56.287 0.049 0.000 0.988 125 K CB 0.693 33.224 32.500 0.052 0.000 0.880 125 K HN -0.398 7.823 8.250 0.098 0.088 0.513 126 E N -4.030 116.196 120.200 0.044 0.000 2.628 126 E HA -0.011 4.355 4.350 0.027 0.000 0.275 126 E C -0.650 175.968 176.600 0.029 0.000 1.118 126 E CA 0.981 57.398 56.400 0.029 0.000 1.989 126 E CB 0.709 30.419 29.700 0.017 0.000 2.738 126 E HN -0.165 8.232 8.360 0.061 0.000 1.053 127 N N -1.813 116.900 118.700 0.021 0.000 2.228 127 N HA 0.019 4.777 4.740 0.030 0.000 0.299 127 N C -1.775 173.717 175.510 -0.030 0.000 0.829 127 N CA 0.937 53.992 53.050 0.009 0.000 0.772 127 N CB 1.794 40.278 38.487 -0.005 0.000 2.041 127 N HN -0.227 8.163 8.380 0.017 0.000 1.019 128 Q N -0.966 118.783 119.800 -0.084 0.000 3.891 128 Q HA 0.156 4.222 4.340 -0.456 0.000 0.190 128 Q C -1.325 174.560 176.000 -0.193 0.000 0.886 128 Q CA -0.024 55.617 55.803 -0.270 0.000 0.747 128 Q CB 0.739 29.319 28.738 -0.265 0.000 1.476 128 Q HN -0.295 7.946 8.270 -0.049 0.000 0.452 129 G N 0.853 109.618 108.800 -0.058 0.000 2.694 129 G HA2 0.164 4.118 3.960 -0.009 0.000 0.212 129 G HA3 0.164 4.150 3.960 0.044 0.000 0.212 129 G C -1.035 173.957 174.900 0.152 0.000 2.030 129 G CA 0.276 45.394 45.100 0.029 0.000 0.731 129 G HN 0.190 8.503 8.290 0.039 0.000 0.795 130 E N -0.017 120.282 120.200 0.164 0.000 2.318 130 E HA 0.169 4.614 4.350 0.158 0.000 0.265 130 E C -1.662 175.034 176.600 0.160 0.000 1.069 130 E CA -0.479 56.013 56.400 0.154 0.000 0.893 130 E CB 1.421 31.160 29.700 0.065 0.000 1.076 130 E HN -0.153 8.278 8.360 0.117 0.000 0.414 131 L N 1.577 122.817 121.223 0.029 0.000 2.307 131 L HA -0.041 4.023 4.340 -0.460 0.000 0.282 131 L C -1.103 175.699 176.870 -0.114 0.000 1.051 131 L CA -0.424 54.293 54.840 -0.205 0.000 0.804 131 L CB 1.038 42.981 42.059 -0.192 0.000 1.197 131 L HN 0.263 8.523 8.230 0.050 0.000 0.431 132 K N 0.397 120.711 120.400 -0.144 0.000 2.548 132 K HA 0.313 4.577 4.320 -0.093 0.000 0.282 132 K C -2.475 174.072 176.600 -0.088 0.000 1.006 132 K CA -2.276 53.956 56.287 -0.092 0.000 0.892 132 K CB 2.314 34.782 32.500 -0.054 0.000 1.499 132 K HN 0.020 8.138 8.250 -0.219 0.000 0.433 133 L N 0.479 121.664 121.223 -0.063 0.000 2.395 133 L HA 0.311 4.805 4.340 0.018 -0.143 0.269 133 L C 1.198 178.113 176.870 0.076 0.000 1.133 133 L CA 0.054 54.905 54.840 0.018 0.000 0.812 133 L CB 1.012 43.088 42.059 0.028 0.000 1.125 133 L HN 0.005 8.188 8.230 -0.078 0.000 0.452 134 c N 3.951 122.646 118.600 0.157 0.000 2.912 134 c HA -0.110 4.538 4.570 0.130 0.000 0.285 134 c C 0.296 174.484 174.090 0.164 0.000 1.422 134 c CA 0.624 57.069 56.329 0.194 0.000 2.039 134 c CB 0.282 42.995 42.510 0.337 0.000 2.177 134 c HN 0.915 9.138 8.230 0.178 0.114 0.703 135 S N 1.746 117.510 115.700 0.106 0.000 2.539 135 S HA 0.263 4.742 4.470 0.016 0.000 0.235 135 S C -1.473 173.062 174.600 -0.107 0.000 1.326 135 S CA -0.214 57.990 58.200 0.006 0.000 1.183 135 S CB 0.237 63.436 63.200 -0.002 0.000 1.073 135 S HN 0.066 8.460 8.310 0.139 0.000 0.480 136 H N 0.000 118.740 119.070 -0.550 0.000 2.539 136 H HA 0.000 4.206 4.556 -0.583 0.000 0.296 136 H CA 0.000 55.560 56.048 -0.813 0.000 1.023 136 H CB 0.000 28.470 29.762 -2.153 0.000 1.292 136 H HN 0.000 8.217 8.280 -0.104 0.000 0.496