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 1ezy_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSQEEVKKWA ESLENLINHE CGLAAFKAFL KSEYSEENID FWISCEEYKK DATA SEQUENCE IKSPSKLSPK AKKIYNEFIS VQATKEVNLD SCTREETSRN MLEPTITCFD DATA SEQUENCE EAQKKIFNLM EKDSYRRFLK SRFYLDLTN 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 5 V HA 0.000 4.187 4.120 0.112 0.000 0.244 5 V C 0.000 176.036 176.094 -0.097 0.000 1.182 5 V CA 0.000 62.313 62.300 0.022 0.000 1.235 5 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 6 S N 5.112 120.746 115.700 -0.110 0.000 2.593 6 S HA 0.068 4.479 4.470 -0.099 0.000 0.269 6 S C 0.811 175.270 174.600 -0.235 0.000 1.334 6 S CA -0.108 58.013 58.200 -0.131 0.000 1.015 6 S CB 2.128 65.277 63.200 -0.085 0.000 0.912 6 S HN 0.390 8.661 8.310 -0.065 0.000 0.541 7 Q N 1.617 121.298 119.800 -0.199 0.000 2.364 7 Q HA -0.198 3.956 4.340 -0.309 0.000 0.207 7 Q C 2.031 177.879 176.000 -0.254 0.000 0.970 7 Q CA 2.405 58.064 55.803 -0.241 0.000 0.888 7 Q CB -0.284 28.353 28.738 -0.167 0.000 0.951 7 Q HN 0.618 8.801 8.270 -0.145 0.000 0.469 8 E N -0.319 119.756 120.200 -0.208 0.000 2.072 8 E HA -0.279 3.981 4.350 -0.149 0.000 0.190 8 E C 2.463 178.905 176.600 -0.264 0.000 0.982 8 E CA 2.896 59.189 56.400 -0.179 0.000 0.803 8 E CB -0.461 29.174 29.700 -0.109 0.000 0.755 8 E HN -0.381 7.825 8.360 -0.175 0.050 0.453 9 E N -1.218 118.752 120.200 -0.384 0.000 2.072 9 E HA -0.193 3.960 4.350 -0.329 0.000 0.190 9 E C 2.574 178.474 176.600 -1.168 0.000 0.982 9 E CA 2.664 58.715 56.400 -0.581 0.000 0.803 9 E CB -0.337 28.945 29.700 -0.696 0.000 0.755 9 E HN -0.706 7.444 8.360 -0.349 0.000 0.453 10 V N -2.477 116.681 119.914 -1.260 0.000 2.343 10 V HA -0.521 2.109 4.120 -2.483 0.000 0.247 10 V C 1.546 177.315 176.094 -0.541 0.000 1.051 10 V CA 4.067 65.559 62.300 -1.346 0.000 1.036 10 V CB -0.320 30.942 31.823 -0.935 0.000 0.654 10 V HN -0.830 6.798 8.190 -0.936 0.000 0.451 11 K N -0.949 119.238 120.400 -0.355 0.000 2.057 11 K HA -0.291 4.003 4.320 -0.044 0.000 0.207 11 K C 2.869 179.427 176.600 -0.069 0.000 1.049 11 K CA 3.072 59.281 56.287 -0.131 0.000 0.931 11 K CB -0.325 32.108 32.500 -0.112 0.000 0.714 11 K HN -0.818 7.186 8.250 -0.406 0.003 0.440 12 K N -0.162 120.171 120.400 -0.112 0.000 2.097 12 K HA -0.269 4.189 4.320 0.049 -0.109 0.206 12 K C 2.681 179.406 176.600 0.209 0.000 1.049 12 K CA 3.159 59.473 56.287 0.046 0.000 0.933 12 K CB -0.340 32.204 32.500 0.073 0.000 0.717 12 K HN -0.785 7.232 8.250 -0.235 0.092 0.442 13 W N -2.970 118.295 121.300 -0.057 0.000 2.364 13 W HA -0.129 4.484 4.660 -0.079 0.000 0.281 13 W C 0.918 177.339 176.519 -0.163 0.000 1.219 13 W CA 0.831 58.096 57.345 -0.134 0.000 1.220 13 W CB -1.433 27.891 29.460 -0.226 0.000 1.127 13 W HN -0.235 7.795 8.180 -0.080 0.101 0.556 14 A N -4.345 118.544 122.820 0.116 0.000 2.169 14 A HA -0.018 4.281 4.320 -0.035 0.000 0.212 14 A C 1.072 178.750 177.584 0.157 0.000 1.153 14 A CA 1.376 53.451 52.037 0.064 0.000 0.756 14 A CB -0.194 18.828 19.000 0.036 0.000 0.813 14 A HN -0.486 7.583 8.150 0.120 0.152 0.471 15 E N -1.663 118.630 120.200 0.154 0.000 2.340 15 E HA 0.048 4.455 4.350 0.093 0.000 0.194 15 E C -0.301 176.370 176.600 0.118 0.000 0.996 15 E CA 0.576 57.045 56.400 0.115 0.000 0.869 15 E CB 0.859 30.606 29.700 0.079 0.000 0.835 15 E HN 0.360 8.597 8.360 0.157 0.217 0.493 16 S N -6.727 109.071 115.700 0.164 0.000 2.556 16 S HA 0.105 4.563 4.470 -0.020 0.000 0.280 16 S C -0.831 173.771 174.600 0.003 0.000 1.141 16 S CA -0.868 57.361 58.200 0.049 0.000 0.883 16 S CB 1.481 64.706 63.200 0.042 0.000 1.103 16 S HN -0.548 7.908 8.310 0.243 0.000 0.453 17 L N 1.905 122.938 121.223 -0.316 0.000 2.079 17 L HA -0.250 3.731 4.340 -0.598 0.000 0.210 17 L C 1.459 178.068 176.870 -0.435 0.000 1.081 17 L CA 3.096 57.576 54.840 -0.600 0.000 0.752 17 L CB -0.038 41.457 42.059 -0.940 0.000 0.896 17 L HN 0.387 8.410 8.230 -0.344 0.000 0.433 18 E N -2.678 117.402 120.200 -0.199 0.000 2.085 18 E HA -0.458 3.825 4.350 -0.111 0.000 0.194 18 E C 2.373 178.913 176.600 -0.099 0.000 0.994 18 E CA 3.645 59.998 56.400 -0.079 0.000 0.801 18 E CB -0.653 29.097 29.700 0.083 0.000 0.743 18 E HN 0.350 8.638 8.360 -0.101 0.011 0.453 19 N N -0.507 118.177 118.700 -0.028 0.000 2.084 19 N HA -0.344 4.455 4.740 0.098 0.000 0.190 19 N C 2.154 177.599 175.510 -0.109 0.000 1.030 19 N CA 2.736 55.825 53.050 0.065 0.000 0.849 19 N CB -0.065 38.555 38.487 0.222 0.000 1.012 19 N HN -0.737 7.635 8.380 -0.000 0.007 0.423 20 L N -0.192 120.790 121.223 -0.401 0.000 2.017 20 L HA -0.329 2.856 4.340 -1.925 0.000 0.208 20 L C 1.207 177.595 176.870 -0.802 0.000 1.073 20 L CA 3.256 57.461 54.840 -1.058 0.000 0.745 20 L CB -0.002 41.449 42.059 -1.015 0.000 0.894 20 L HN -0.845 7.245 8.230 -0.232 0.000 0.432 21 I N -4.676 115.471 120.570 -0.706 0.000 2.928 21 I HA -0.323 3.463 4.170 -0.640 0.000 0.266 21 I C 0.089 176.020 176.117 -0.310 0.000 1.234 21 I CA 1.789 62.703 61.300 -0.643 0.000 1.483 21 I CB 0.067 37.520 38.000 -0.912 0.000 1.097 21 I HN -0.275 7.523 8.210 -0.686 0.000 0.455 22 N N -3.651 114.945 118.700 -0.172 0.000 2.336 22 N HA -0.015 4.739 4.740 0.023 0.000 0.189 22 N C -0.608 174.942 175.510 0.066 0.000 1.113 22 N CA 0.475 53.524 53.050 -0.002 0.000 0.858 22 N CB 0.458 38.976 38.487 0.051 0.000 0.970 22 N HN -0.299 7.714 8.380 -0.210 0.241 0.471 23 H N 1.659 120.706 119.070 -0.038 0.000 2.487 23 H HA 0.152 4.776 4.556 0.113 0.000 0.333 23 H C 0.179 175.539 175.328 0.052 0.000 1.114 23 H CA -0.557 55.539 56.048 0.079 0.000 1.310 23 H CB 2.679 32.593 29.762 0.252 0.000 1.462 23 H HN -0.695 7.534 8.280 0.002 0.052 0.516 24 E N 7.185 127.047 120.200 -0.562 0.000 2.118 24 E HA -0.311 3.964 4.350 -0.125 0.000 0.195 24 E C 1.083 177.624 176.600 -0.098 0.000 0.992 24 E CA 4.015 60.250 56.400 -0.274 0.000 0.804 24 E CB -0.051 29.486 29.700 -0.271 0.000 0.741 24 E HN 0.725 8.524 8.360 -0.934 0.000 0.458 25 C N -0.977 118.338 119.300 0.026 0.000 2.492 25 C HA -0.045 4.531 4.460 0.193 0.000 0.279 25 C C 1.973 177.152 174.990 0.315 0.000 1.335 25 C CA 2.478 61.703 59.018 0.346 0.000 1.734 25 C CB 0.164 28.260 27.740 0.594 0.000 2.027 25 C HN -0.225 7.712 8.230 -0.478 0.007 0.496 26 G N 0.538 109.537 108.800 0.332 0.000 2.440 26 G HA2 -0.361 3.193 3.960 -0.676 0.000 0.218 26 G HA3 -0.361 3.344 3.960 -0.723 -0.180 0.218 26 G C 0.797 175.595 174.900 -0.170 0.000 1.154 26 G CA 2.409 47.282 45.100 -0.379 0.000 0.767 26 G HN -0.220 8.509 8.290 0.845 0.068 0.552 27 L N 1.729 122.916 121.223 -0.060 0.000 1.989 27 L HA -0.502 3.852 4.340 0.023 0.000 0.211 27 L C 2.087 178.998 176.870 0.069 0.000 1.071 27 L CA 3.500 58.348 54.840 0.014 0.000 0.749 27 L CB -0.497 41.574 42.059 0.019 0.000 0.890 27 L HN 0.477 8.578 8.230 -0.026 0.114 0.431 28 A N -1.338 121.516 122.820 0.056 0.000 1.877 28 A HA -0.393 3.946 4.320 0.033 0.000 0.216 28 A C 1.970 179.568 177.584 0.024 0.000 1.186 28 A CA 3.137 55.200 52.037 0.043 0.000 0.620 28 A CB -1.055 17.977 19.000 0.053 0.000 0.822 28 A HN -0.426 7.756 8.150 0.054 0.000 0.443 29 A N -1.137 121.721 122.820 0.063 0.000 1.898 29 A HA -0.199 4.028 4.320 -0.154 0.000 0.216 29 A C 1.695 179.400 177.584 0.203 0.000 1.181 29 A CA 2.768 54.836 52.037 0.051 0.000 0.620 29 A CB -0.567 18.564 19.000 0.217 0.000 0.819 29 A HN 0.770 8.849 8.150 0.096 0.128 0.442 30 F N -0.339 119.648 119.950 0.062 0.000 2.102 30 F HA -0.398 4.342 4.527 0.354 0.000 0.298 30 F C 1.595 177.449 175.800 0.090 0.000 1.105 30 F CA 2.918 60.960 58.000 0.069 0.000 1.239 30 F CB 0.200 39.044 39.000 -0.259 0.000 0.991 30 F HN 0.738 9.006 8.300 0.183 0.143 0.474 31 K N -1.551 118.814 120.400 -0.058 0.000 2.097 31 K HA -0.472 3.699 4.320 -0.249 0.000 0.206 31 K C 2.353 178.846 176.600 -0.179 0.000 1.049 31 K CA 3.561 59.760 56.287 -0.147 0.000 0.933 31 K CB -0.262 32.227 32.500 -0.020 0.000 0.717 31 K HN 0.674 8.852 8.250 0.091 0.127 0.442 32 A N -0.187 122.546 122.820 -0.145 0.000 1.930 32 A HA -0.274 3.934 4.320 -0.187 0.000 0.217 32 A C 1.272 178.706 177.584 -0.250 0.000 1.175 32 A CA 2.966 54.879 52.037 -0.207 0.000 0.627 32 A CB -0.481 18.350 19.000 -0.282 0.000 0.815 32 A HN -0.096 7.916 8.150 -0.097 0.079 0.443 33 F N 0.600 120.349 119.950 -0.335 0.000 2.134 33 F HA -0.327 4.021 4.527 -0.298 0.000 0.299 33 F C 1.481 177.086 175.800 -0.325 0.000 1.097 33 F CA 3.368 61.188 58.000 -0.301 0.000 1.264 33 F CB 0.398 39.326 39.000 -0.121 0.000 1.001 33 F HN 0.103 8.198 8.300 -0.021 0.193 0.479 34 L N -1.500 119.527 121.223 -0.327 0.000 2.083 34 L HA -0.436 3.732 4.340 -0.287 0.000 0.209 34 L C 2.691 179.319 176.870 -0.404 0.000 1.083 34 L CA 2.769 57.394 54.840 -0.358 0.000 0.752 34 L CB -0.504 41.345 42.059 -0.350 0.000 0.899 34 L HN 0.218 8.158 8.230 -0.341 0.085 0.433 35 K N -0.912 119.247 120.400 -0.402 0.000 2.097 35 K HA -0.274 3.775 4.320 -0.452 0.000 0.206 35 K C 2.426 178.524 176.600 -0.837 0.000 1.049 35 K CA 3.241 59.228 56.287 -0.501 0.000 0.933 35 K CB -0.533 31.763 32.500 -0.341 0.000 0.717 35 K HN -0.517 7.437 8.250 -0.340 0.092 0.442 36 S N -1.198 114.090 115.700 -0.687 0.000 2.382 36 S HA -0.187 3.935 4.470 -0.580 0.000 0.228 36 S C 1.013 175.233 174.600 -0.633 0.000 1.027 36 S CA 2.998 60.801 58.200 -0.660 0.000 0.991 36 S CB -0.299 62.519 63.200 -0.636 0.000 0.823 36 S HN -0.597 7.237 8.310 -0.601 0.115 0.469 37 E N -2.682 117.165 120.200 -0.589 0.000 2.474 37 E HA -0.001 4.298 4.350 -0.085 0.000 0.195 37 E C -1.052 175.538 176.600 -0.017 0.000 1.039 37 E CA -0.234 56.026 56.400 -0.233 0.000 0.881 37 E CB 0.296 29.861 29.700 -0.226 0.000 0.970 37 E HN -0.093 7.745 8.360 -0.697 0.104 0.486 38 Y N -4.987 115.226 120.300 -0.144 0.000 3.491 38 Y HA -0.359 4.126 4.550 -0.080 0.017 0.215 38 Y C -0.365 175.503 175.900 -0.054 0.000 1.219 38 Y CA 0.970 59.020 58.100 -0.083 0.000 1.485 38 Y CB -2.968 35.456 38.460 -0.060 0.000 1.450 38 Y HN -0.095 7.576 8.280 -0.754 0.156 0.603 39 S N -4.192 111.502 115.700 -0.009 0.000 2.561 39 S HA 0.307 4.817 4.470 0.068 0.000 0.245 39 S C 0.963 175.572 174.600 0.014 0.000 1.001 39 S CA -1.274 56.941 58.200 0.026 0.000 1.002 39 S CB 0.680 63.894 63.200 0.022 0.000 0.805 39 S HN 0.103 8.205 8.310 -0.125 0.133 0.458 40 E N 1.872 122.075 120.200 0.004 0.000 2.338 40 E HA -0.397 3.936 4.350 -0.027 0.000 0.197 40 E C 0.814 177.484 176.600 0.118 0.000 1.007 40 E CA 2.592 59.004 56.400 0.021 0.000 0.849 40 E CB -0.815 28.891 29.700 0.010 0.000 0.774 40 E HN 0.440 8.714 8.360 0.004 0.087 0.506 41 E N -1.652 118.640 120.200 0.153 0.000 2.153 41 E HA -0.317 4.220 4.350 0.312 0.000 0.194 41 E C 1.552 178.312 176.600 0.266 0.000 0.988 41 E CA 2.170 58.724 56.400 0.256 0.000 0.811 41 E CB -0.744 29.107 29.700 0.253 0.000 0.746 41 E HN 0.263 8.655 8.360 0.124 0.044 0.466 42 N N -0.027 118.793 118.700 0.200 0.000 2.120 42 N HA -0.271 4.607 4.740 0.229 0.000 0.188 42 N C 1.974 177.690 175.510 0.344 0.000 1.024 42 N CA 3.069 56.262 53.050 0.239 0.000 0.852 42 N CB -0.456 38.142 38.487 0.185 0.000 1.003 42 N HN -0.220 8.114 8.380 0.149 0.134 0.424 43 I N 0.944 121.684 120.570 0.284 0.000 2.315 43 I HA -0.349 4.103 4.170 0.469 0.000 0.248 43 I C 0.966 177.291 176.117 0.346 0.000 1.117 43 I CA 2.317 63.832 61.300 0.359 0.000 1.404 43 I CB -0.062 38.092 38.000 0.258 0.000 1.071 43 I HN -0.743 7.585 8.210 0.197 0.000 0.419 44 D N 0.787 121.337 120.400 0.249 0.000 2.117 44 D HA -0.366 4.364 4.640 0.150 0.000 0.197 44 D C 2.550 178.851 176.300 0.002 0.000 0.987 44 D CA 3.673 57.773 54.000 0.166 0.000 0.829 44 D CB -0.479 40.474 40.800 0.255 0.000 0.961 44 D HN -0.530 7.984 8.370 0.240 0.000 0.460 45 F N 2.339 122.197 119.950 -0.153 0.000 2.134 45 F HA -0.288 3.787 4.527 -0.752 0.000 0.299 45 F C 1.543 177.312 175.800 -0.053 0.000 1.097 45 F CA 3.100 60.904 58.000 -0.327 0.000 1.264 45 F CB 0.475 39.371 39.000 -0.172 0.000 1.001 45 F HN 0.071 8.452 8.300 0.261 0.076 0.479 46 W N 0.606 121.967 121.300 0.101 0.000 2.338 46 W HA -0.502 4.208 4.660 0.083 0.000 0.304 46 W C 1.462 177.935 176.519 -0.076 0.000 1.212 46 W CA 5.288 62.673 57.345 0.067 0.000 1.264 46 W CB -0.206 29.369 29.460 0.191 0.000 1.142 46 W HN 0.506 8.818 8.180 0.544 0.195 0.512 47 I N -1.154 119.365 120.570 -0.085 0.000 2.226 47 I HA -0.605 3.429 4.170 -0.556 -0.198 0.245 47 I C 2.169 178.054 176.117 -0.386 0.000 1.100 47 I CA 3.817 64.934 61.300 -0.304 0.000 1.374 47 I CB -0.130 37.830 38.000 -0.066 0.000 1.057 47 I HN 0.483 8.701 8.210 0.191 0.106 0.413 48 S N 0.187 115.649 115.700 -0.396 0.000 2.383 48 S HA -0.293 3.978 4.470 -0.332 0.000 0.227 48 S C 1.968 176.230 174.600 -0.563 0.000 1.026 48 S CA 2.979 60.902 58.200 -0.462 0.000 0.981 48 S CB -0.054 62.796 63.200 -0.583 0.000 0.818 48 S HN 0.003 8.017 8.310 -0.358 0.081 0.472 49 C N 3.106 121.996 119.300 -0.683 0.000 2.440 49 C HA -0.297 3.787 4.460 -0.626 0.000 0.278 49 C C 1.555 176.307 174.990 -0.398 0.000 1.295 49 C CA 2.873 61.557 59.018 -0.558 0.000 1.738 49 C CB -1.129 26.357 27.740 -0.424 0.000 1.987 49 C HN 0.569 8.164 8.230 -0.717 0.205 0.492 50 E N 0.223 120.091 120.200 -0.554 0.000 2.051 50 E HA -0.470 3.632 4.350 -0.415 0.000 0.192 50 E C 2.288 178.698 176.600 -0.317 0.000 0.991 50 E CA 3.601 59.703 56.400 -0.498 0.000 0.799 50 E CB -0.240 29.021 29.700 -0.732 0.000 0.748 50 E HN 0.224 8.082 8.360 -0.703 0.080 0.449 51 E N -0.748 119.269 120.200 -0.305 0.000 2.085 51 E HA -0.359 3.868 4.350 -0.205 0.000 0.194 51 E C 2.291 178.763 176.600 -0.214 0.000 0.994 51 E CA 2.825 59.088 56.400 -0.228 0.000 0.801 51 E CB -0.106 29.469 29.700 -0.208 0.000 0.743 51 E HN -0.569 7.577 8.360 -0.357 0.000 0.453 52 Y N 0.138 120.216 120.300 -0.370 0.000 2.224 52 Y HA -0.397 3.955 4.550 -0.329 0.000 0.289 52 Y C 1.174 176.930 175.900 -0.240 0.000 1.146 52 Y CA 3.205 61.081 58.100 -0.372 0.000 1.182 52 Y CB 0.197 38.279 38.460 -0.632 0.000 0.983 52 Y HN -0.365 7.702 8.280 -0.211 0.087 0.524 53 K N -3.945 116.430 120.400 -0.043 0.000 2.288 53 K HA -0.287 4.050 4.320 0.028 0.000 0.201 53 K C 1.511 178.039 176.600 -0.120 0.000 1.048 53 K CA 2.655 58.915 56.287 -0.046 0.000 0.956 53 K CB -0.001 32.464 32.500 -0.059 0.000 0.746 53 K HN 0.233 8.231 8.250 -0.080 0.204 0.461 54 K N -2.174 118.131 120.400 -0.159 0.000 2.211 54 K HA -0.129 4.122 4.320 -0.114 0.000 0.201 54 K C 1.084 177.587 176.600 -0.162 0.000 1.052 54 K CA 1.117 57.318 56.287 -0.142 0.000 0.973 54 K CB 0.632 33.049 32.500 -0.139 0.000 0.766 54 K HN -0.578 7.407 8.250 -0.178 0.158 0.466 55 I N 0.833 121.268 120.570 -0.225 0.000 2.505 55 I HA -0.291 3.771 4.170 -0.179 0.000 0.287 55 I C -0.931 175.042 176.117 -0.241 0.000 1.104 55 I CA 1.152 62.308 61.300 -0.240 0.000 1.387 55 I CB -0.246 37.562 38.000 -0.319 0.000 1.404 55 I HN -0.559 7.495 8.210 -0.260 0.000 0.528 56 K N 6.343 126.645 120.400 -0.162 0.000 2.358 56 K HA 0.057 4.294 4.320 -0.138 0.000 0.197 56 K C -0.471 176.061 176.600 -0.114 0.000 1.025 56 K CA -0.525 55.685 56.287 -0.128 0.000 1.104 56 K CB 0.312 32.760 32.500 -0.086 0.000 0.855 56 K HN 0.160 8.328 8.250 -0.137 0.000 0.531 57 S N 1.646 117.271 115.700 -0.126 0.000 2.411 57 S HA 0.327 4.753 4.470 -0.074 0.000 0.294 57 S C -0.699 173.837 174.600 -0.106 0.000 1.115 57 S CA -2.766 55.377 58.200 -0.096 0.000 1.071 57 S CB 0.534 63.684 63.200 -0.085 0.000 0.967 57 S HN -0.547 7.615 8.310 -0.148 0.060 0.488 58 P HA -0.035 4.340 4.420 -0.074 0.000 0.234 58 P C 0.012 177.288 177.300 -0.039 0.000 1.167 58 P CA 1.168 64.236 63.100 -0.054 0.000 0.763 58 P CB 0.071 31.758 31.700 -0.021 0.000 0.835 59 S N -3.003 112.671 115.700 -0.043 0.000 2.470 59 S HA -0.090 4.370 4.470 -0.016 0.000 0.225 59 S C 0.944 175.522 174.600 -0.036 0.000 1.006 59 S CA 2.244 60.427 58.200 -0.030 0.000 0.934 59 S CB -0.337 62.846 63.200 -0.028 0.000 0.778 59 S HN 0.127 8.336 8.310 -0.051 0.070 0.517 60 K N 0.712 121.073 120.400 -0.065 0.000 2.334 60 K HA 0.046 4.337 4.320 -0.049 0.000 0.195 60 K C 1.307 177.855 176.600 -0.087 0.000 1.045 60 K CA 1.474 57.717 56.287 -0.074 0.000 1.004 60 K CB 0.644 33.084 32.500 -0.099 0.000 0.837 60 K HN -0.505 7.552 8.250 -0.082 0.144 0.510 61 L N -0.690 120.464 121.223 -0.116 0.000 2.056 61 L HA -0.385 3.827 4.340 -0.214 0.000 0.207 61 L C 1.598 178.524 176.870 0.093 0.000 1.078 61 L CA 3.092 57.872 54.840 -0.101 0.000 0.749 61 L CB -0.560 41.413 42.059 -0.144 0.000 0.901 61 L HN -0.625 7.534 8.230 -0.119 0.000 0.433 62 S N -0.384 115.358 115.700 0.070 0.000 2.365 62 S HA -0.315 4.231 4.470 0.126 0.000 0.221 62 S C -0.839 173.812 174.600 0.086 0.000 1.037 62 S CA 5.947 64.200 58.200 0.088 0.000 1.060 62 S CB -2.163 61.065 63.200 0.047 0.000 0.974 62 S HN -0.373 7.955 8.310 0.030 0.000 0.427 63 P HA -0.270 4.180 4.420 0.050 0.000 0.216 63 P C 1.321 178.663 177.300 0.070 0.000 1.167 63 P CA 2.743 65.872 63.100 0.048 0.000 0.914 63 P CB -0.502 31.210 31.700 0.019 0.000 0.793 64 K N -3.533 116.902 120.400 0.058 0.000 2.155 64 K HA -0.209 4.149 4.320 0.064 0.000 0.203 64 K C 2.018 178.699 176.600 0.135 0.000 1.052 64 K CA 2.808 59.134 56.287 0.065 0.000 0.948 64 K CB -0.731 31.772 32.500 0.004 0.000 0.728 64 K HN -0.744 7.525 8.250 0.032 0.000 0.448 65 A N 0.883 123.827 122.820 0.208 0.000 1.883 65 A HA -0.318 4.240 4.320 0.396 0.000 0.217 65 A C 2.177 179.972 177.584 0.352 0.000 1.186 65 A CA 3.327 55.581 52.037 0.362 0.000 0.624 65 A CB -1.034 18.218 19.000 0.419 0.000 0.822 65 A HN 0.730 8.793 8.150 0.188 0.200 0.444 66 K N -1.831 118.710 120.400 0.235 0.000 2.057 66 K HA -0.352 4.120 4.320 0.254 0.000 0.207 66 K C 2.816 179.573 176.600 0.262 0.000 1.049 66 K CA 3.501 59.925 56.287 0.228 0.000 0.931 66 K CB -0.158 32.422 32.500 0.135 0.000 0.714 66 K HN 0.046 8.406 8.250 0.183 0.000 0.440 67 K N -0.208 120.312 120.400 0.200 0.000 2.026 67 K HA -0.290 4.121 4.320 0.152 0.000 0.208 67 K C 2.721 179.471 176.600 0.248 0.000 1.048 67 K CA 3.299 59.692 56.287 0.178 0.000 0.929 67 K CB -0.034 32.542 32.500 0.127 0.000 0.713 67 K HN -0.644 7.706 8.250 0.168 0.000 0.439 68 I N 0.274 121.021 120.570 0.295 0.000 2.202 68 I HA -0.460 4.041 4.170 0.551 0.000 0.242 68 I C 1.944 178.375 176.117 0.522 0.000 1.091 68 I CA 4.351 65.909 61.300 0.431 0.000 1.368 68 I CB 0.120 38.270 38.000 0.249 0.000 1.058 68 I HN 0.568 8.807 8.210 0.242 0.116 0.410 69 Y N 0.854 121.375 120.300 0.369 0.000 2.128 69 Y HA -0.650 4.091 4.550 0.318 0.000 0.284 69 Y C 1.464 177.486 175.900 0.203 0.000 1.154 69 Y CA 4.489 62.759 58.100 0.285 0.000 1.149 69 Y CB 0.058 38.641 38.460 0.204 0.000 0.976 69 Y HN 0.742 9.242 8.280 0.577 0.126 0.505 70 N N -3.245 115.637 118.700 0.303 0.000 2.166 70 N HA -0.336 4.456 4.740 0.088 0.000 0.186 70 N C 2.206 177.724 175.510 0.013 0.000 1.019 70 N CA 2.760 55.892 53.050 0.136 0.000 0.856 70 N CB -0.420 38.172 38.487 0.175 0.000 0.993 70 N HN 0.325 8.832 8.380 0.429 0.130 0.426 71 E N 0.156 120.389 120.200 0.055 0.000 2.021 71 E HA -0.176 4.090 4.350 -0.141 0.000 0.189 71 E C 1.338 177.793 176.600 -0.240 0.000 0.980 71 E CA 2.715 59.045 56.400 -0.116 0.000 0.803 71 E CB 0.467 30.089 29.700 -0.130 0.000 0.766 71 E HN -0.162 8.114 8.360 0.162 0.181 0.449 72 F N -6.081 113.909 119.950 0.067 0.000 2.387 72 F HA -0.015 4.549 4.527 0.062 0.000 0.294 72 F C 1.299 177.069 175.800 -0.050 0.000 1.093 72 F CA 2.810 60.858 58.000 0.080 0.000 1.420 72 F CB 1.175 40.346 39.000 0.285 0.000 1.086 72 F HN 0.202 8.670 8.300 0.458 0.107 0.531 73 I N -4.417 116.140 120.570 -0.023 0.000 3.941 73 I HA -0.005 4.060 4.170 -0.176 0.000 0.321 73 I C 0.248 176.070 176.117 -0.491 0.000 1.284 73 I CA -1.452 59.648 61.300 -0.334 0.000 1.226 73 I CB -0.383 37.247 38.000 -0.617 0.000 1.045 73 I HN -0.280 7.834 8.210 0.017 0.106 0.420 74 S N 1.744 117.208 115.700 -0.395 0.000 2.546 74 S HA -0.151 4.140 4.470 -0.298 0.000 0.290 74 S C 1.376 175.888 174.600 -0.147 0.000 1.290 74 S CA -0.216 57.832 58.200 -0.252 0.000 1.069 74 S CB 0.249 63.376 63.200 -0.122 0.000 0.846 74 S HN -0.384 7.749 8.310 -0.295 0.000 0.495 75 V N 2.626 122.482 119.914 -0.097 0.000 2.688 75 V HA -0.148 4.110 4.120 -0.066 -0.177 0.256 75 V C 0.586 176.651 176.094 -0.048 0.000 1.084 75 V CA 2.076 64.341 62.300 -0.058 0.000 1.103 75 V CB -0.138 31.668 31.823 -0.027 0.000 0.688 75 V HN 0.658 8.800 8.190 -0.080 0.000 0.480 76 Q N -3.322 116.450 119.800 -0.047 0.000 2.319 76 Q HA 0.007 4.327 4.340 -0.034 0.000 0.202 76 Q C -0.208 175.761 176.000 -0.053 0.000 0.896 76 Q CA -0.530 55.249 55.803 -0.039 0.000 0.942 76 Q CB 0.761 29.484 28.738 -0.025 0.000 1.083 76 Q HN -0.747 7.447 8.270 -0.049 0.046 0.510 77 A N 0.778 123.554 122.820 -0.074 0.000 2.561 77 A HA -0.145 4.115 4.320 -0.099 0.000 0.234 77 A C 1.376 178.911 177.584 -0.082 0.000 1.055 77 A CA 0.870 52.849 52.037 -0.096 0.000 0.756 77 A CB 0.626 19.551 19.000 -0.125 0.000 0.986 77 A HN -0.274 7.619 8.150 -0.081 0.208 0.505 78 T N 0.379 114.880 114.554 -0.088 0.000 2.857 78 T HA -0.305 4.013 4.350 -0.053 0.000 0.266 78 T C 0.924 175.587 174.700 -0.061 0.000 1.048 78 T CA 2.140 64.200 62.100 -0.067 0.000 1.139 78 T CB 0.030 68.860 68.868 -0.064 0.000 0.874 78 T HN 0.433 8.611 8.240 -0.105 0.000 0.455 79 K N 1.587 121.936 120.400 -0.085 0.000 2.805 79 K HA 0.307 4.619 4.320 -0.014 0.000 0.227 79 K C -1.179 175.412 176.600 -0.014 0.000 1.207 79 K CA -2.083 54.179 56.287 -0.041 0.000 1.153 79 K CB -1.205 31.268 32.500 -0.043 0.000 1.688 79 K HN -0.069 8.102 8.250 -0.133 0.000 0.467 80 E N 1.424 121.613 120.200 -0.018 0.000 2.442 80 E HA -0.206 4.296 4.350 -0.007 -0.156 0.262 80 E C 0.356 176.974 176.600 0.029 0.000 1.004 80 E CA 0.473 56.870 56.400 -0.005 0.000 0.928 80 E CB 0.709 30.391 29.700 -0.030 0.000 0.937 80 E HN -0.328 7.968 8.360 -0.030 0.047 0.446 81 V N -1.084 118.849 119.914 0.032 0.000 2.649 81 V HA 0.152 4.595 4.120 0.042 -0.298 0.292 81 V C -0.376 175.684 176.094 -0.057 0.000 1.055 81 V CA -1.197 61.096 62.300 -0.011 0.000 1.023 81 V CB 0.668 32.403 31.823 -0.146 0.000 0.992 81 V HN -0.494 7.714 8.190 0.030 0.000 0.480 82 N N 6.061 124.739 118.700 -0.036 0.000 2.416 82 N HA -0.036 4.688 4.740 -0.027 0.000 0.265 82 N C -1.023 174.452 175.510 -0.058 0.000 1.195 82 N CA 0.187 53.218 53.050 -0.030 0.000 0.943 82 N CB -0.413 38.075 38.487 0.001 0.000 1.115 82 N HN -0.041 8.332 8.380 -0.012 0.000 0.481 83 L N 1.566 122.752 121.223 -0.062 0.000 2.403 83 L HA 0.262 4.568 4.340 -0.058 0.000 0.253 83 L C -0.617 176.229 176.870 -0.041 0.000 1.045 83 L CA -1.721 53.078 54.840 -0.068 0.000 0.845 83 L CB 4.173 46.164 42.059 -0.114 0.000 1.447 83 L HN -0.303 7.896 8.230 -0.052 0.000 0.411 84 D N -0.777 119.603 120.400 -0.033 0.000 2.371 84 D HA -0.057 4.574 4.640 -0.015 0.000 0.242 84 D C 0.685 176.972 176.300 -0.022 0.000 1.218 84 D CA -0.812 53.176 54.000 -0.020 0.000 0.945 84 D CB 0.685 41.477 40.800 -0.014 0.000 1.137 84 D HN 0.173 8.522 8.370 -0.035 0.000 0.464 85 S N -1.643 114.049 115.700 -0.014 0.000 2.447 85 S HA -0.136 4.326 4.470 -0.014 0.000 0.233 85 S C 0.919 175.514 174.600 -0.008 0.000 1.006 85 S CA 2.207 60.400 58.200 -0.011 0.000 0.957 85 S CB -0.231 62.965 63.200 -0.007 0.000 0.773 85 S HN 0.356 8.660 8.310 -0.011 0.000 0.507 86 C N -4.042 115.252 119.300 -0.009 0.000 2.527 86 C HA 0.275 4.825 4.460 -0.003 -0.091 0.280 86 C C 1.450 176.432 174.990 -0.012 0.000 1.353 86 C CA 0.247 59.260 59.018 -0.007 0.000 1.749 86 C CB 1.121 28.857 27.740 -0.007 0.000 2.088 86 C HN -0.413 7.831 8.230 -0.011 -0.021 0.508 87 T N 4.286 118.827 114.554 -0.022 0.000 2.746 87 T HA -0.300 4.030 4.350 -0.034 0.000 0.267 87 T C 1.456 176.136 174.700 -0.033 0.000 1.039 87 T CA 5.390 67.469 62.100 -0.035 0.000 1.142 87 T CB -0.466 68.373 68.868 -0.048 0.000 0.866 87 T HN 0.629 9.496 8.240 -0.022 -0.640 0.444 88 R N -0.548 119.939 120.500 -0.022 0.000 2.081 88 R HA -0.336 4.003 4.340 -0.002 0.000 0.235 88 R C 2.111 178.462 176.300 0.083 0.000 1.131 88 R CA 3.768 59.875 56.100 0.012 0.000 0.960 88 R CB -0.247 30.048 30.300 -0.008 0.000 0.856 88 R HN -0.606 7.648 8.270 -0.027 0.000 0.436 89 E N -1.512 118.718 120.200 0.049 0.000 2.110 89 E HA -0.305 4.096 4.350 0.085 0.000 0.193 89 E C 2.686 179.295 176.600 0.015 0.000 0.988 89 E CA 3.090 59.520 56.400 0.048 0.000 0.804 89 E CB -0.922 28.791 29.700 0.022 0.000 0.745 89 E HN -0.057 8.312 8.360 0.023 0.004 0.458 90 E N -1.709 118.485 120.200 -0.010 0.000 2.085 90 E HA -0.320 4.009 4.350 -0.035 0.000 0.194 90 E C 2.538 179.092 176.600 -0.077 0.000 0.994 90 E CA 3.102 59.477 56.400 -0.041 0.000 0.801 90 E CB -0.594 29.076 29.700 -0.049 0.000 0.743 90 E HN -0.468 7.792 8.360 -0.008 0.095 0.453 91 T N 1.139 115.642 114.554 -0.085 0.000 2.746 91 T HA -0.269 4.109 4.350 -0.293 -0.204 0.267 91 T C 1.919 176.519 174.700 -0.167 0.000 1.039 91 T CA 4.226 66.225 62.100 -0.168 0.000 1.142 91 T CB -0.257 68.536 68.868 -0.125 0.000 0.866 91 T HN -0.493 7.720 8.240 -0.045 0.000 0.444 92 S N 1.312 116.946 115.700 -0.111 0.000 2.368 92 S HA -0.327 3.573 4.470 -0.951 0.000 0.225 92 S C 2.549 177.016 174.600 -0.222 0.000 1.030 92 S CA 2.932 60.902 58.200 -0.384 0.000 0.999 92 S CB -0.090 63.044 63.200 -0.111 0.000 0.844 92 S HN -0.403 7.881 8.310 0.084 0.076 0.459 93 R N 1.363 121.796 120.500 -0.112 0.000 2.115 93 R HA -0.224 4.075 4.340 -0.069 0.000 0.230 93 R C 2.426 178.685 176.300 -0.069 0.000 1.111 93 R CA 2.282 58.339 56.100 -0.073 0.000 0.976 93 R CB -0.700 29.574 30.300 -0.043 0.000 0.870 93 R HN 0.447 8.475 8.270 -0.079 0.195 0.445 94 N N -1.054 117.600 118.700 -0.078 0.000 2.443 94 N HA -0.242 4.494 4.740 -0.007 0.000 0.184 94 N C 0.892 176.391 175.510 -0.019 0.000 1.037 94 N CA 2.408 55.440 53.050 -0.030 0.000 0.896 94 N CB -0.294 38.179 38.487 -0.023 0.000 0.959 94 N HN -0.137 8.063 8.380 -0.103 0.119 0.442 95 M N -2.452 117.099 119.600 -0.081 0.000 2.117 95 M HA -0.322 4.140 4.480 -0.030 0.000 0.262 95 M C 1.399 177.680 176.300 -0.031 0.000 1.065 95 M CA 1.955 57.213 55.300 -0.070 0.000 1.114 95 M CB -0.380 32.129 32.600 -0.151 0.000 1.361 95 M HN -0.504 7.516 8.290 -0.138 0.187 0.408 96 L N -3.897 117.305 121.223 -0.035 0.000 2.093 96 L HA -0.212 4.118 4.340 -0.017 0.000 0.208 96 L C 1.084 177.953 176.870 -0.002 0.000 1.085 96 L CA 2.021 56.851 54.840 -0.018 0.000 0.755 96 L CB 0.228 42.276 42.059 -0.020 0.000 0.904 96 L HN -0.606 7.493 8.230 -0.051 0.100 0.435 97 E N -2.995 117.208 120.200 0.005 0.000 3.117 97 E HA 0.264 4.625 4.350 0.019 0.000 0.262 97 E C -2.905 173.723 176.600 0.046 0.000 1.202 97 E CA -2.231 54.181 56.400 0.020 0.000 0.853 97 E CB 0.599 30.308 29.700 0.014 0.000 1.426 97 E HN -0.850 7.413 8.360 -0.001 0.096 0.387 98 P HA -0.040 4.533 4.420 0.171 -0.050 0.266 98 P C -1.201 176.180 177.300 0.135 0.000 1.215 98 P CA 0.152 63.336 63.100 0.139 0.000 0.763 98 P CB 0.270 32.059 31.700 0.148 0.000 0.806 99 T N -0.797 113.869 114.554 0.186 0.000 2.888 99 T HA 0.210 4.609 4.350 0.081 0.000 0.288 99 T C 0.316 175.160 174.700 0.241 0.000 1.063 99 T CA -3.171 59.014 62.100 0.142 0.000 1.010 99 T CB 3.471 72.397 68.868 0.097 0.000 1.214 99 T HN -0.543 7.834 8.240 0.227 0.000 0.533 100 I N -0.153 120.503 120.570 0.143 0.000 2.830 100 I HA -0.137 4.150 4.170 0.196 0.000 0.263 100 I C 0.123 176.406 176.117 0.276 0.000 1.230 100 I CA 1.629 63.038 61.300 0.182 0.000 1.480 100 I CB 0.379 38.403 38.000 0.040 0.000 1.095 100 I HN 0.573 8.829 8.210 0.075 0.000 0.455 101 T N -6.141 108.528 114.554 0.192 0.000 3.107 101 T HA -0.105 4.565 4.350 0.125 -0.245 0.249 101 T C 1.021 175.799 174.700 0.130 0.000 1.096 101 T CA -0.041 62.139 62.100 0.134 0.000 1.012 101 T CB -1.487 67.424 68.868 0.073 0.000 0.977 101 T HN -0.756 7.529 8.240 0.154 0.047 0.527 102 C N 1.984 121.407 119.300 0.205 0.000 2.432 102 C HA -0.307 4.257 4.460 -0.005 -0.107 0.277 102 C C 0.431 175.337 174.990 -0.140 0.000 1.249 102 C CA 3.372 62.425 59.018 0.058 0.000 1.725 102 C CB -0.074 27.777 27.740 0.184 0.000 2.028 102 C HN -0.548 7.687 8.230 0.333 0.195 0.477 103 F N -4.159 115.644 119.950 -0.245 0.000 2.776 103 F HA 0.065 4.536 4.527 -0.093 0.000 0.300 103 F C 0.806 176.583 175.800 -0.039 0.000 1.116 103 F CA 1.154 59.021 58.000 -0.221 0.000 1.375 103 F CB -0.009 38.644 39.000 -0.579 0.000 1.109 103 F HN -0.155 8.295 8.300 0.251 0.000 0.585 104 D N 1.519 121.998 120.400 0.133 0.000 2.144 104 D HA -0.286 4.404 4.640 0.083 0.000 0.200 104 D C 2.088 178.419 176.300 0.052 0.000 0.978 104 D CA 3.677 57.727 54.000 0.083 0.000 0.833 104 D CB -0.634 40.202 40.800 0.061 0.000 0.961 104 D HN -0.012 8.274 8.370 0.143 0.170 0.470 105 E N -0.129 120.088 120.200 0.029 0.000 2.110 105 E HA -0.336 4.020 4.350 0.009 0.000 0.193 105 E C 1.577 178.193 176.600 0.027 0.000 0.988 105 E CA 3.066 59.472 56.400 0.010 0.000 0.804 105 E CB -0.100 29.590 29.700 -0.016 0.000 0.745 105 E HN -0.693 7.680 8.360 0.021 0.000 0.458 106 A N -1.492 121.357 122.820 0.048 0.000 1.897 106 A HA -0.250 4.072 4.320 0.003 0.000 0.215 106 A C 1.934 179.638 177.584 0.199 0.000 1.181 106 A CA 2.869 54.957 52.037 0.084 0.000 0.620 106 A CB -0.840 18.251 19.000 0.152 0.000 0.821 106 A HN -0.103 7.976 8.150 0.026 0.086 0.443 107 Q N -0.459 119.512 119.800 0.286 0.000 2.096 107 Q HA -0.475 4.155 4.340 0.483 0.000 0.204 107 Q C 1.967 178.059 176.000 0.154 0.000 0.982 107 Q CA 3.386 59.369 55.803 0.300 0.000 0.850 107 Q CB -0.207 28.646 28.738 0.192 0.000 0.901 107 Q HN 0.371 8.619 8.270 0.255 0.175 0.422 108 K N -0.588 119.846 120.400 0.057 0.000 2.063 108 K HA -0.360 3.939 4.320 -0.035 0.000 0.208 108 K C 2.296 178.956 176.600 0.100 0.000 1.048 108 K CA 3.425 59.729 56.287 0.028 0.000 0.928 108 K CB -0.272 32.229 32.500 0.003 0.000 0.713 108 K HN 0.153 8.327 8.250 0.056 0.110 0.442 109 K N -0.995 119.455 120.400 0.083 0.000 2.097 109 K HA -0.245 4.107 4.320 0.053 0.000 0.205 109 K C 2.627 179.286 176.600 0.100 0.000 1.050 109 K CA 2.712 59.036 56.287 0.063 0.000 0.938 109 K CB -0.399 32.110 32.500 0.015 0.000 0.718 109 K HN -0.624 7.569 8.250 0.071 0.100 0.442 110 I N 0.359 121.022 120.570 0.155 0.000 2.226 110 I HA -0.362 3.880 4.170 0.119 0.000 0.245 110 I C 2.184 178.436 176.117 0.226 0.000 1.100 110 I CA 2.399 63.816 61.300 0.195 0.000 1.374 110 I CB -1.204 36.980 38.000 0.308 0.000 1.057 110 I HN 0.027 8.255 8.210 0.168 0.083 0.413 111 F N 0.371 120.318 119.950 -0.005 0.000 2.075 111 F HA -0.480 3.952 4.527 -0.157 0.000 0.297 111 F C 2.442 178.179 175.800 -0.105 0.000 1.113 111 F CA 4.146 62.088 58.000 -0.096 0.000 1.218 111 F CB -0.696 38.251 39.000 -0.088 0.000 0.984 111 F HN 0.386 8.982 8.300 0.493 0.000 0.472 112 N N -0.298 118.479 118.700 0.129 0.000 2.166 112 N HA -0.335 4.400 4.740 -0.008 0.000 0.186 112 N C 2.404 177.922 175.510 0.013 0.000 1.019 112 N CA 3.577 56.647 53.050 0.033 0.000 0.856 112 N CB 0.161 38.673 38.487 0.041 0.000 0.993 112 N HN 0.179 8.566 8.380 0.190 0.108 0.426 113 L N 0.967 122.214 121.223 0.041 0.000 1.970 113 L HA -0.319 4.045 4.340 0.040 0.000 0.212 113 L C 1.470 178.371 176.870 0.052 0.000 1.071 113 L CA 3.559 58.426 54.840 0.046 0.000 0.751 113 L CB -0.201 41.893 42.059 0.058 0.000 0.889 113 L HN 0.505 8.578 8.230 0.067 0.197 0.432 114 M N -3.179 116.452 119.600 0.051 0.000 2.200 114 M HA -0.339 4.241 4.480 0.165 0.000 0.265 114 M C 1.964 178.253 176.300 -0.019 0.000 1.066 114 M CA 3.801 59.154 55.300 0.089 0.000 1.127 114 M CB -0.463 32.247 32.600 0.182 0.000 1.379 114 M HN -0.084 8.234 8.290 0.047 0.000 0.420 115 E N 0.800 120.896 120.200 -0.173 0.000 2.077 115 E HA -0.384 3.665 4.350 -0.502 0.000 0.193 115 E C 1.976 178.514 176.600 -0.104 0.000 0.989 115 E CA 2.904 59.115 56.400 -0.314 0.000 0.800 115 E CB -0.016 29.444 29.700 -0.399 0.000 0.746 115 E HN 0.287 8.437 8.360 -0.175 0.105 0.452 116 K N -3.098 117.278 120.400 -0.039 0.000 2.103 116 K HA -0.283 4.039 4.320 0.002 0.000 0.204 116 K C 1.653 178.285 176.600 0.054 0.000 1.052 116 K CA 2.885 59.178 56.287 0.010 0.000 0.945 116 K CB 0.240 32.749 32.500 0.016 0.000 0.722 116 K HN -0.147 7.965 8.250 -0.040 0.114 0.443 117 D N -3.669 116.779 120.400 0.080 0.000 2.716 117 D HA 0.108 4.813 4.640 0.107 0.000 0.273 117 D C 1.824 178.224 176.300 0.166 0.000 1.024 117 D CA 2.193 56.268 54.000 0.124 0.000 0.944 117 D CB 1.296 42.179 40.800 0.138 0.000 1.186 117 D HN -0.475 7.939 8.370 0.072 0.000 0.485 118 S N 2.875 118.686 115.700 0.185 0.000 2.368 118 S HA -0.260 4.262 4.470 0.086 0.000 0.225 118 S C 1.844 176.466 174.600 0.038 0.000 1.030 118 S CA 3.101 61.357 58.200 0.093 0.000 0.999 118 S CB -0.937 62.384 63.200 0.202 0.000 0.844 118 S HN 0.028 8.354 8.310 0.178 0.091 0.459 119 Y N 2.357 122.586 120.300 -0.119 0.000 2.128 119 Y HA -0.421 4.011 4.550 -0.196 0.000 0.284 119 Y C 1.829 177.678 175.900 -0.085 0.000 1.154 119 Y CA 4.031 62.043 58.100 -0.147 0.000 1.149 119 Y CB -0.292 38.069 38.460 -0.166 0.000 0.976 119 Y HN -0.062 8.347 8.280 0.215 0.000 0.505 120 R N -2.230 118.328 120.500 0.098 0.000 2.091 120 R HA -0.386 3.958 4.340 0.008 0.000 0.238 120 R C 2.620 178.928 176.300 0.014 0.000 1.136 120 R CA 3.628 59.751 56.100 0.037 0.000 0.959 120 R CB -0.471 29.865 30.300 0.060 0.000 0.856 120 R HN -0.051 8.304 8.270 0.142 0.000 0.437 121 R N -1.240 119.290 120.500 0.050 0.000 2.090 121 R HA -0.230 4.163 4.340 0.090 0.000 0.228 121 R C 2.315 178.590 176.300 -0.042 0.000 1.110 121 R CA 2.287 58.434 56.100 0.079 0.000 0.973 121 R CB -0.474 29.998 30.300 0.287 0.000 0.869 121 R HN -0.114 8.125 8.270 0.079 0.078 0.440 122 F N 0.361 120.115 119.950 -0.327 0.000 2.095 122 F HA -0.314 4.076 4.527 -0.229 0.000 0.298 122 F C 3.318 178.855 175.800 -0.437 0.000 1.104 122 F CA 3.988 61.762 58.000 -0.377 0.000 1.232 122 F CB 0.042 38.718 39.000 -0.540 0.000 0.987 122 F HN 0.518 8.576 8.300 -0.062 0.205 0.475 123 L N -3.488 117.495 121.223 -0.400 0.000 2.079 123 L HA -0.376 3.064 4.340 -1.500 0.000 0.210 123 L C 0.764 177.542 176.870 -0.154 0.000 1.081 123 L CA 2.705 57.179 54.840 -0.611 0.000 0.752 123 L CB -0.275 41.561 42.059 -0.370 0.000 0.896 123 L HN 0.020 8.076 8.230 -0.290 0.000 0.433 124 K N -6.769 113.596 120.400 -0.059 0.000 2.387 124 K HA 0.007 4.359 4.320 0.053 0.000 0.198 124 K C 0.024 176.658 176.600 0.056 0.000 1.022 124 K CA -0.847 55.456 56.287 0.028 0.000 1.128 124 K CB 0.470 32.986 32.500 0.027 0.000 0.853 124 K HN -0.642 7.455 8.250 -0.079 0.105 0.523 125 S N -0.041 115.689 115.700 0.049 0.000 2.603 125 S HA 0.113 4.639 4.470 0.094 0.000 0.268 125 S C 0.822 175.481 174.600 0.100 0.000 1.317 125 S CA -0.633 57.611 58.200 0.074 0.000 1.012 125 S CB 2.181 65.360 63.200 -0.034 0.000 0.926 125 S HN -0.403 7.686 8.310 0.001 0.222 0.539 126 R N 1.031 121.560 120.500 0.049 0.000 2.092 126 R HA -0.232 4.091 4.340 -0.028 0.000 0.231 126 R C 1.698 177.947 176.300 -0.085 0.000 1.119 126 R CA 2.848 58.908 56.100 -0.067 0.000 0.970 126 R CB -0.690 29.488 30.300 -0.203 0.000 0.864 126 R HN 0.725 9.033 8.270 0.063 0.000 0.440 127 F N -0.970 118.989 119.950 0.014 0.000 2.095 127 F HA -0.237 4.426 4.527 0.041 -0.111 0.298 127 F C 2.367 178.229 175.800 0.105 0.000 1.104 127 F CA 3.566 61.594 58.000 0.045 0.000 1.232 127 F CB -0.707 38.312 39.000 0.031 0.000 0.987 127 F HN -0.185 8.237 8.300 0.204 0.000 0.475 128 Y N -0.319 120.108 120.300 0.212 0.000 2.145 128 Y HA -0.475 4.251 4.550 0.294 0.000 0.286 128 Y C 1.622 177.576 175.900 0.091 0.000 1.145 128 Y CA 4.218 62.439 58.100 0.201 0.000 1.148 128 Y CB 0.052 38.630 38.460 0.197 0.000 0.981 128 Y HN -0.751 7.757 8.280 0.379 0.000 0.507 129 L N -1.019 120.321 121.223 0.194 0.000 2.046 129 L HA -0.438 4.071 4.340 0.070 -0.127 0.208 129 L C 2.268 179.117 176.870 -0.036 0.000 1.077 129 L CA 2.887 57.766 54.840 0.065 0.000 0.747 129 L CB -0.370 41.730 42.059 0.069 0.000 0.896 129 L HN -0.235 8.152 8.230 0.261 0.000 0.432 130 D N -1.340 119.042 120.400 -0.031 0.000 2.123 130 D HA -0.282 4.324 4.640 -0.057 0.000 0.196 130 D C 2.672 178.929 176.300 -0.072 0.000 0.992 130 D CA 3.259 57.228 54.000 -0.052 0.000 0.833 130 D CB -0.095 40.673 40.800 -0.053 0.000 0.954 130 D HN -0.105 8.076 8.370 -0.001 0.188 0.455 131 L N -3.773 117.395 121.223 -0.092 0.000 2.093 131 L HA -0.179 4.093 4.340 -0.113 0.000 0.208 131 L C 1.186 177.892 176.870 -0.273 0.000 1.085 131 L CA 2.106 56.843 54.840 -0.171 0.000 0.755 131 L CB 0.578 42.513 42.059 -0.207 0.000 0.904 131 L HN -0.243 7.884 8.230 -0.048 0.074 0.435 132 T N -4.075 110.266 114.554 -0.355 0.000 3.336 132 T HA 0.171 4.355 4.350 -0.277 0.000 0.384 132 T C -0.851 173.762 174.700 -0.146 0.000 1.704 132 T CA -2.100 59.810 62.100 -0.317 0.000 1.334 132 T CB -0.351 68.213 68.868 -0.507 0.000 1.131 132 T HN 0.299 8.120 8.240 -0.358 0.204 0.684 133 N N 0.000 118.635 118.700 -0.108 0.000 1.763 133 N HA 0.000 4.780 4.740 -0.047 -0.068 0.220 133 N CA 0.000 53.014 53.050 -0.061 0.000 0.885 133 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 133 N HN 0.000 8.307 8.380 -0.121 0.000 0.667