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 2w1w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASPVIYQAED AIIYNAILET VNAGYTGSCY VNYHNEVGGY IEWNVNAPSS DATA SEQUENCE GSYALIFRYA NGTTANRPMR ITVNGNIVKP SMDFVSTGAW TTWNEAGIVA DATA SEQUENCE NLNQGNNVIR ATAIASDGGP NVDYLKVFSA 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.732 177.584 0.247 0.000 1.274 2 A CA 0.000 52.130 52.037 0.155 0.000 0.836 2 A CB 0.000 19.110 19.000 0.184 0.000 0.831 3 S N 2.602 118.386 115.700 0.139 0.000 2.586 3 S HA 0.714 5.184 4.470 0.001 0.000 0.274 3 S C -2.444 172.091 174.600 -0.109 0.000 1.281 3 S CA -0.917 57.327 58.200 0.072 0.000 1.035 3 S CB 0.908 64.109 63.200 0.003 0.000 0.962 3 S HN 0.613 8.923 8.310 -0.000 0.000 0.512 4 P HA 0.220 4.640 4.420 -0.000 0.000 0.275 4 P C -1.125 175.901 177.300 -0.457 0.000 1.227 4 P CA -0.321 62.289 63.100 -0.816 0.000 0.781 4 P CB 0.550 31.667 31.700 -0.972 0.000 0.906 5 V N 4.608 124.264 119.914 -0.430 0.000 2.384 5 V HA 0.241 4.362 4.120 0.001 0.000 0.287 5 V C 0.422 176.214 176.094 -0.503 0.000 1.020 5 V CA -0.710 61.351 62.300 -0.398 0.000 0.850 5 V CB 1.320 32.970 31.823 -0.287 0.000 0.987 5 V HN 0.367 8.557 8.190 -0.000 0.000 0.436 6 I N 5.127 125.345 120.570 -0.585 0.000 2.315 6 I HA 0.335 4.506 4.170 0.001 0.000 0.291 6 I C -0.491 175.204 176.117 -0.703 0.000 1.006 6 I CA -0.716 60.217 61.300 -0.613 0.000 1.265 6 I CB 0.541 38.182 38.000 -0.598 0.000 1.387 6 I HN 0.515 8.725 8.210 -0.000 0.000 0.475 7 Y N 5.085 125.094 120.300 -0.485 0.000 2.504 7 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 7 Y C 0.757 176.427 175.900 -0.384 0.000 0.974 7 Y CA -0.597 57.142 58.100 -0.601 0.000 1.232 7 Y CB 0.679 38.422 38.460 -1.194 0.000 1.108 7 Y HN 0.451 8.731 8.280 -0.000 0.000 0.509 8 Q N 1.635 121.494 119.800 0.097 0.000 2.340 8 Q HA 0.275 4.616 4.340 0.001 0.000 0.249 8 Q C 1.119 177.480 176.000 0.603 0.000 0.957 8 Q CA 0.215 56.189 55.803 0.285 0.000 0.882 8 Q CB 1.500 30.334 28.738 0.159 0.000 1.235 8 Q HN 0.877 9.147 8.270 -0.000 0.000 0.439 9 A N 2.870 126.008 122.820 0.530 0.000 1.917 9 A HA -0.256 4.065 4.320 0.001 0.000 0.219 9 A C 1.686 179.405 177.584 0.224 0.000 1.182 9 A CA 2.009 54.305 52.037 0.431 0.000 0.633 9 A CB -0.434 18.740 19.000 0.289 0.000 0.819 9 A HN 0.835 8.985 8.150 -0.000 0.000 0.448 10 E N -0.219 120.085 120.200 0.173 0.000 2.333 10 E HA -0.199 4.151 4.350 0.001 0.000 0.198 10 E C 0.067 176.720 176.600 0.089 0.000 1.007 10 E CA 1.395 57.843 56.400 0.080 0.000 0.845 10 E CB -0.406 29.328 29.700 0.056 0.000 0.766 10 E HN 0.598 8.958 8.360 -0.000 0.000 0.507 11 D N 0.771 121.285 120.400 0.190 0.000 2.398 11 D HA 0.236 4.877 4.640 0.001 0.000 0.210 11 D C 0.337 176.712 176.300 0.126 0.000 1.094 11 D CA 0.155 54.272 54.000 0.193 0.000 0.839 11 D CB 0.583 41.556 40.800 0.288 0.000 0.963 11 D HN 0.205 8.575 8.370 -0.000 0.000 0.506 12 A N 0.741 123.537 122.820 -0.041 0.000 2.386 12 A HA 0.407 4.728 4.320 0.001 0.000 0.248 12 A C 0.288 177.688 177.584 -0.307 0.000 1.082 12 A CA -0.134 51.582 52.037 -0.535 0.000 0.789 12 A CB 0.388 18.915 19.000 -0.790 0.000 1.025 12 A HN 0.108 8.258 8.150 -0.000 0.000 0.490 13 I N 2.195 122.573 120.570 -0.320 0.000 2.331 13 I HA 0.383 4.553 4.170 0.001 0.000 0.292 13 I C 0.058 176.091 176.117 -0.140 0.000 0.998 13 I CA -0.083 61.130 61.300 -0.144 0.000 1.267 13 I CB 0.806 38.782 38.000 -0.041 0.000 1.386 13 I HN 0.626 8.836 8.210 -0.000 0.000 0.476 14 I N 3.865 124.339 120.570 -0.159 0.000 2.892 14 I HA 0.617 4.787 4.170 0.001 0.000 0.306 14 I C -1.768 174.155 176.117 -0.324 0.000 1.078 14 I CA -0.948 60.194 61.300 -0.264 0.000 1.032 14 I CB 2.504 40.315 38.000 -0.316 0.000 1.229 14 I HN 0.527 8.737 8.210 -0.000 0.000 0.435 15 Y N 3.603 123.474 120.300 -0.715 0.000 2.396 15 Y HA 0.334 4.884 4.550 -0.000 0.000 0.332 15 Y C 0.115 175.737 175.900 -0.464 0.000 1.034 15 Y CA -0.771 56.907 58.100 -0.703 0.000 1.057 15 Y CB 1.319 39.005 38.460 -1.291 0.000 1.220 15 Y HN 0.923 9.203 8.280 -0.000 0.000 0.440 16 N N 2.668 120.858 118.700 -0.850 0.000 2.727 16 N HA -0.165 4.575 4.740 0.001 0.000 0.249 16 N C -1.617 173.691 175.510 -0.336 0.000 1.048 16 N CA 1.428 54.136 53.050 -0.569 0.000 0.714 16 N CB -0.912 37.114 38.487 -0.767 0.000 0.959 16 N HN 1.017 9.397 8.380 -0.000 0.000 0.544 17 A N -0.396 122.145 122.820 -0.465 0.000 2.612 17 A HA 0.784 5.105 4.320 0.001 0.000 0.293 17 A C -0.701 176.550 177.584 -0.555 0.000 1.075 17 A CA -0.587 51.085 52.037 -0.607 0.000 0.680 17 A CB 1.262 19.833 19.000 -0.716 0.000 1.279 17 A HN 0.561 8.711 8.150 -0.000 0.000 0.411 18 I N -1.178 119.063 120.570 -0.549 0.000 2.769 18 I HA 0.660 4.830 4.170 0.001 0.000 0.298 18 I C -1.175 174.742 176.117 -0.334 0.000 1.128 18 I CA -1.010 60.047 61.300 -0.404 0.000 1.031 18 I CB 1.926 39.698 38.000 -0.380 0.000 1.235 18 I HN 0.508 8.718 8.210 -0.000 0.000 0.423 19 L N 4.612 125.664 121.223 -0.284 0.000 2.313 19 L HA 0.483 4.823 4.340 0.001 0.000 0.282 19 L C 0.014 176.663 176.870 -0.368 0.000 1.092 19 L CA 0.131 54.794 54.840 -0.295 0.000 0.831 19 L CB 0.375 42.304 42.059 -0.217 0.000 1.159 19 L HN 0.704 8.934 8.230 -0.000 0.000 0.442 20 E N 1.052 120.896 120.200 -0.594 0.000 2.446 20 E HA 0.408 4.758 4.350 0.001 0.000 0.276 20 E C -0.361 175.632 176.600 -1.012 0.000 0.969 20 E CA -0.478 55.519 56.400 -0.672 0.000 0.800 20 E CB 2.365 31.725 29.700 -0.567 0.000 1.341 20 E HN 0.594 8.954 8.360 -0.000 0.000 0.460 21 T N -3.219 110.992 114.554 -0.572 0.000 3.262 21 T HA 0.163 4.514 4.350 0.001 0.000 0.300 21 T C 1.120 175.899 174.700 0.132 0.000 0.959 21 T CA -0.174 61.702 62.100 -0.373 0.000 0.936 21 T CB -0.032 68.717 68.868 -0.198 0.000 1.169 21 T HN 0.146 8.386 8.240 -0.000 0.000 0.532 22 V N 2.144 122.157 119.914 0.165 0.000 2.270 22 V HA 0.009 4.130 4.120 0.001 0.000 0.245 22 V C 0.925 177.233 176.094 0.357 0.000 1.043 22 V CA 1.368 63.806 62.300 0.230 0.000 1.014 22 V CB -0.668 31.242 31.823 0.146 0.000 0.645 22 V HN 0.583 8.773 8.190 -0.000 0.000 0.447 23 N N 0.628 119.634 118.700 0.511 0.000 2.430 23 N HA 0.478 5.219 4.740 0.001 0.000 0.265 23 N C -0.127 175.743 175.510 0.601 0.000 1.100 23 N CA 0.114 53.422 53.050 0.430 0.000 0.961 23 N CB 1.034 39.673 38.487 0.253 0.000 1.075 23 N HN 0.462 8.842 8.380 -0.000 0.000 0.478 24 A N 1.868 124.933 122.820 0.409 0.000 2.507 24 A HA 0.446 4.766 4.320 0.001 0.000 0.235 24 A C 1.490 179.328 177.584 0.423 0.000 1.070 24 A CA 0.602 52.819 52.037 0.300 0.000 0.768 24 A CB -0.303 18.798 19.000 0.168 0.000 1.011 24 A HN 0.956 9.106 8.150 -0.000 0.000 0.502 25 G N -0.538 108.308 108.800 0.077 0.000 2.201 25 G HA2 -0.181 3.780 3.960 0.001 0.000 0.212 25 G HA3 -0.181 3.780 3.960 0.001 0.000 0.212 25 G C 0.153 174.618 174.900 -0.725 0.000 0.994 25 G CA 0.381 45.438 45.100 -0.072 0.000 0.644 25 G HN 1.999 10.289 8.290 -0.000 0.000 0.508 26 Y N 1.934 121.876 120.300 -0.596 0.000 2.385 26 Y HA 0.592 5.142 4.550 0.000 0.000 0.346 26 Y C 0.833 176.529 175.900 -0.339 0.000 1.270 26 Y CA -0.109 57.518 58.100 -0.788 0.000 1.472 26 Y CB 0.158 38.468 38.460 -0.250 0.000 1.354 26 Y HN 0.470 8.750 8.280 -0.000 0.000 0.611 27 T N -1.138 113.375 114.554 -0.069 0.000 2.949 27 T HA 0.708 5.059 4.350 0.001 0.000 0.287 27 T C 0.617 175.451 174.700 0.223 0.000 1.034 27 T CA -0.294 61.834 62.100 0.045 0.000 1.018 27 T CB 1.026 69.948 68.868 0.090 0.000 1.135 27 T HN 1.826 10.066 8.240 -0.000 0.000 0.532 28 G N 1.294 110.181 108.800 0.144 0.000 2.574 28 G HA2 -0.304 3.656 3.960 0.001 0.000 0.282 28 G HA3 -0.304 3.656 3.960 0.001 0.000 0.282 28 G C 0.977 176.021 174.900 0.240 0.000 1.257 28 G CA 1.246 46.435 45.100 0.149 0.000 0.956 28 G HN 2.021 10.311 8.290 -0.000 0.000 0.560 29 S N -1.098 114.714 115.700 0.185 0.000 2.517 29 S HA 0.431 4.901 4.470 0.001 0.000 0.214 29 S C 1.095 175.710 174.600 0.025 0.000 0.991 29 S CA 1.533 59.833 58.200 0.167 0.000 0.906 29 S CB -0.930 62.313 63.200 0.072 0.000 0.789 29 S HN 2.418 10.728 8.310 -0.000 0.000 0.513 30 C N -0.745 118.504 119.300 -0.085 0.000 3.249 30 C HA 0.843 5.303 4.460 0.001 0.000 0.350 30 C C -1.373 173.497 174.990 -0.200 0.000 1.431 30 C CA -1.527 57.212 59.018 -0.465 0.000 1.209 30 C CB 0.117 27.653 27.740 -0.340 0.000 1.546 30 C HN 0.624 8.854 8.230 -0.000 0.000 0.450 31 Y N -0.567 119.588 120.300 -0.242 0.000 2.662 31 Y HA 0.866 5.417 4.550 0.002 0.000 0.335 31 Y C -0.751 175.155 175.900 0.010 0.000 1.066 31 Y CA -1.492 56.620 58.100 0.020 0.000 1.116 31 Y CB 0.787 39.381 38.460 0.223 0.000 1.308 31 Y HN 0.909 9.189 8.280 -0.000 0.000 0.502 32 V N 2.139 122.217 119.914 0.273 0.000 2.483 32 V HA 0.529 4.649 4.120 0.001 0.000 0.295 32 V C -1.495 174.708 176.094 0.181 0.000 1.035 32 V CA -0.789 61.542 62.300 0.052 0.000 0.896 32 V CB 1.273 33.053 31.823 -0.071 0.000 0.986 32 V HN 0.948 9.138 8.190 -0.000 0.000 0.447 33 N N 4.680 123.359 118.700 -0.035 0.000 2.342 33 N HA 0.418 5.158 4.740 0.001 0.000 0.293 33 N C -0.949 174.455 175.510 -0.177 0.000 1.026 33 N CA -0.642 52.413 53.050 0.010 0.000 0.857 33 N CB 1.414 39.880 38.487 -0.036 0.000 1.256 33 N HN 0.609 8.989 8.380 -0.000 0.000 0.484 34 Y N 0.466 120.709 120.300 -0.094 0.000 2.471 34 Y HA 0.078 4.629 4.550 0.002 0.000 0.286 34 Y C 0.411 176.307 175.900 -0.007 0.000 1.188 34 Y CA 0.236 58.283 58.100 -0.090 0.000 1.286 34 Y CB -0.218 38.221 38.460 -0.035 0.000 1.072 34 Y HN 0.720 9.000 8.280 -0.000 0.000 0.517 35 H N -0.302 118.782 119.070 0.023 0.000 3.132 35 H HA -0.214 4.343 4.556 0.001 0.000 0.237 35 H C 0.930 176.251 175.328 -0.013 0.000 1.189 35 H CA 0.448 56.475 56.048 -0.034 0.000 1.129 35 H CB -1.721 27.995 29.762 -0.077 0.000 1.225 35 H HN 0.479 8.759 8.280 -0.000 0.000 0.323 36 N N 0.166 118.949 118.700 0.138 0.000 2.708 36 N HA -0.228 4.513 4.740 0.001 0.000 0.251 36 N C -0.053 175.496 175.510 0.065 0.000 1.123 36 N CA 1.939 55.039 53.050 0.084 0.000 0.739 36 N CB -0.264 38.253 38.487 0.049 0.000 1.113 36 N HN 0.926 9.306 8.380 -0.000 0.000 0.561 37 E N -2.355 117.894 120.200 0.081 0.000 2.429 37 E HA 0.522 4.872 4.350 0.001 0.000 0.276 37 E C -0.716 175.924 176.600 0.066 0.000 0.953 37 E CA -0.982 55.448 56.400 0.051 0.000 0.787 37 E CB 1.380 31.089 29.700 0.016 0.000 1.307 37 E HN -0.037 8.323 8.360 -0.000 0.000 0.458 38 V N 0.756 120.701 119.914 0.051 0.000 2.963 38 V HA 0.366 4.487 4.120 0.001 0.000 0.306 38 V C 1.206 177.360 176.094 0.099 0.000 1.077 38 V CA 2.067 64.406 62.300 0.064 0.000 1.124 38 V CB 0.497 32.351 31.823 0.052 0.000 0.987 38 V HN 1.106 9.296 8.190 -0.000 0.000 0.487 39 G N 3.542 112.427 108.800 0.142 0.000 2.234 39 G HA2 -0.157 3.804 3.960 0.001 0.000 0.235 39 G HA3 -0.157 3.804 3.960 0.001 0.000 0.235 39 G C 0.674 175.775 174.900 0.335 0.000 0.997 39 G CA 0.253 45.489 45.100 0.226 0.000 0.623 39 G HN 1.680 9.970 8.290 -0.000 0.000 0.514 40 G N -0.011 108.935 108.800 0.243 0.000 2.614 40 G HA2 0.644 4.605 3.960 0.001 0.000 0.239 40 G HA3 0.644 4.605 3.960 0.001 0.000 0.239 40 G C -0.239 174.903 174.900 0.403 0.000 1.240 40 G CA 0.603 45.808 45.100 0.174 0.000 0.842 40 G HN 1.689 9.979 8.290 -0.000 0.000 0.584 41 Y N -1.659 118.759 120.300 0.197 0.000 2.638 41 Y HA 0.753 5.303 4.550 -0.001 0.000 0.335 41 Y C -0.986 174.863 175.900 -0.086 0.000 1.155 41 Y CA -2.072 56.124 58.100 0.160 0.000 1.046 41 Y CB 1.051 39.604 38.460 0.154 0.000 1.303 41 Y HN 0.482 8.762 8.280 -0.000 0.000 0.460 42 I N 1.769 122.484 120.570 0.241 0.000 2.608 42 I HA 0.583 4.754 4.170 0.001 0.000 0.295 42 I C -1.103 175.017 176.117 0.005 0.000 1.049 42 I CA -0.820 60.459 61.300 -0.035 0.000 1.063 42 I CB 2.399 40.267 38.000 -0.220 0.000 1.248 42 I HN 0.843 9.053 8.210 -0.000 0.000 0.424 43 E N 4.949 125.012 120.200 -0.228 0.000 2.372 43 E HA 0.477 4.828 4.350 0.001 0.000 0.279 43 E C -2.239 174.199 176.600 -0.269 0.000 0.946 43 E CA -0.893 55.439 56.400 -0.113 0.000 0.769 43 E CB 2.153 31.840 29.700 -0.022 0.000 1.230 43 E HN 0.468 8.828 8.360 -0.000 0.000 0.442 44 W N 1.067 122.387 121.300 0.034 0.000 2.962 44 W HA 0.369 5.027 4.660 -0.004 0.000 0.341 44 W C -0.730 175.735 176.519 -0.089 0.000 1.155 44 W CA -0.983 56.354 57.345 -0.015 0.000 1.165 44 W CB 2.139 31.553 29.460 -0.078 0.000 1.435 44 W HN 0.565 8.745 8.180 -0.000 0.000 0.546 45 N N 0.995 119.806 118.700 0.185 0.000 2.462 45 N HA 0.331 5.071 4.740 0.001 0.000 0.242 45 N C -0.933 174.567 175.510 -0.017 0.000 1.010 45 N CA -0.142 52.947 53.050 0.065 0.000 0.939 45 N CB 1.419 39.957 38.487 0.085 0.000 1.127 45 N HN -0.052 8.328 8.380 -0.000 0.000 0.509 46 V N 2.706 122.519 119.914 -0.169 0.000 2.384 46 V HA 0.231 4.352 4.120 0.001 0.000 0.287 46 V C 0.135 176.143 176.094 -0.143 0.000 1.020 46 V CA -1.002 61.086 62.300 -0.353 0.000 0.850 46 V CB 1.203 32.673 31.823 -0.588 0.000 0.987 46 V HN 0.692 8.882 8.190 -0.000 0.000 0.436 47 N N 3.288 121.979 118.700 -0.014 0.000 2.520 47 N HA 0.474 5.215 4.740 0.001 0.000 0.273 47 N C -0.438 175.009 175.510 -0.104 0.000 1.155 47 N CA -0.107 52.928 53.050 -0.024 0.000 0.967 47 N CB 1.571 40.077 38.487 0.033 0.000 1.092 47 N HN 0.803 9.183 8.380 -0.000 0.000 0.457 48 A N 4.565 127.307 122.820 -0.130 0.000 2.318 48 A HA 0.452 4.773 4.320 0.001 0.000 0.317 48 A C -1.821 175.763 177.584 -0.000 0.000 1.159 48 A CA -1.367 50.565 52.037 -0.175 0.000 0.799 48 A CB 1.642 20.457 19.000 -0.310 0.000 1.194 48 A HN 0.601 8.751 8.150 -0.000 0.000 0.479 49 P HA 0.000 4.420 4.420 -0.000 0.000 0.227 49 P C 0.329 177.686 177.300 0.095 0.000 1.161 49 P CA 1.013 64.163 63.100 0.082 0.000 0.788 49 P CB 0.296 32.053 31.700 0.094 0.000 0.822 50 S N -2.123 113.672 115.700 0.159 0.000 2.556 50 S HA 0.475 4.946 4.470 0.001 0.000 0.271 50 S C -0.425 174.294 174.600 0.199 0.000 1.135 50 S CA -0.665 57.618 58.200 0.139 0.000 0.858 50 S CB 1.282 64.544 63.200 0.104 0.000 1.114 50 S HN -0.123 8.187 8.310 -0.000 0.000 0.468 51 S N 1.027 116.807 115.700 0.133 0.000 2.549 51 S HA 0.694 5.165 4.470 0.001 0.000 0.283 51 S C 0.684 175.375 174.600 0.151 0.000 1.320 51 S CA 0.463 58.749 58.200 0.143 0.000 1.058 51 S CB 0.266 63.515 63.200 0.081 0.000 0.882 51 S HN 1.491 9.801 8.310 -0.000 0.000 0.498 52 G N 1.287 110.212 108.800 0.208 0.000 2.345 52 G HA2 0.300 4.261 3.960 0.001 0.000 0.285 52 G HA3 0.300 4.261 3.960 0.001 0.000 0.285 52 G C -1.050 173.930 174.900 0.133 0.000 1.297 52 G CA -0.679 44.476 45.100 0.091 0.000 0.875 52 G HN 0.668 8.958 8.290 -0.000 0.000 0.506 53 S N -0.701 114.981 115.700 -0.030 0.000 2.513 53 S HA 0.741 5.211 4.470 0.001 0.000 0.276 53 S C -1.097 173.404 174.600 -0.164 0.000 1.254 53 S CA -0.337 57.864 58.200 0.002 0.000 1.053 53 S CB 0.092 63.278 63.200 -0.023 0.000 0.958 53 S HN 0.455 8.765 8.310 -0.000 0.000 0.491 54 Y N 1.502 121.827 120.300 0.041 0.000 2.477 54 Y HA 0.587 5.138 4.550 0.002 0.000 0.347 54 Y C 0.340 176.282 175.900 0.070 0.000 0.981 54 Y CA -1.049 57.087 58.100 0.061 0.000 1.033 54 Y CB 1.810 40.302 38.460 0.052 0.000 1.245 54 Y HN 0.779 9.059 8.280 -0.000 0.000 0.455 55 A N 4.044 127.008 122.820 0.241 0.000 2.409 55 A HA 0.609 4.930 4.320 0.001 0.000 0.262 55 A C -0.931 176.791 177.584 0.230 0.000 1.113 55 A CA -0.304 51.858 52.037 0.209 0.000 0.790 55 A CB -0.171 18.939 19.000 0.184 0.000 1.046 55 A HN 0.747 8.897 8.150 -0.000 0.000 0.496 56 L N 4.538 125.845 121.223 0.140 0.000 2.316 56 L HA 0.419 4.759 4.340 0.001 0.000 0.280 56 L C -0.914 175.957 176.870 0.002 0.000 1.006 56 L CA -0.462 54.385 54.840 0.013 0.000 0.836 56 L CB 1.083 43.140 42.059 -0.004 0.000 1.221 56 L HN 0.482 8.712 8.230 -0.000 0.000 0.418 57 I N 3.288 123.841 120.570 -0.028 0.000 2.389 57 I HA 0.397 4.568 4.170 0.001 0.000 0.288 57 I C -0.376 175.760 176.117 0.032 0.000 0.999 57 I CA -0.426 60.946 61.300 0.119 0.000 1.129 57 I CB 1.378 39.548 38.000 0.284 0.000 1.288 57 I HN 0.307 8.517 8.210 -0.000 0.000 0.444 58 F N 4.890 125.032 119.950 0.320 0.000 2.420 58 F HA 0.516 5.044 4.527 0.001 0.000 0.342 58 F C 0.860 176.859 175.800 0.331 0.000 1.113 58 F CA -0.650 57.561 58.000 0.352 0.000 1.059 58 F CB 1.306 40.593 39.000 0.479 0.000 1.128 58 F HN 0.362 8.662 8.300 -0.000 0.000 0.475 59 R N 3.939 124.579 120.500 0.234 0.000 2.346 59 R HA 0.510 4.850 4.340 0.001 0.000 0.311 59 R C -1.594 174.950 176.300 0.405 0.000 0.983 59 R CA -0.463 55.696 56.100 0.099 0.000 0.880 59 R CB 0.862 30.794 30.300 -0.615 0.000 1.100 59 R HN 0.791 9.061 8.270 -0.000 0.000 0.453 60 Y N 0.615 121.152 120.300 0.394 0.000 2.638 60 Y HA 0.770 5.320 4.550 0.000 0.000 0.335 60 Y C -1.975 174.039 175.900 0.189 0.000 1.155 60 Y CA -1.184 57.157 58.100 0.403 0.000 1.046 60 Y CB 1.235 39.882 38.460 0.312 0.000 1.303 60 Y HN 0.618 8.898 8.280 -0.000 0.000 0.460 61 A N 2.356 125.031 122.820 -0.243 0.000 2.401 61 A HA 0.687 5.008 4.320 0.001 0.000 0.310 61 A C -1.717 175.748 177.584 -0.200 0.000 1.075 61 A CA -0.779 50.876 52.037 -0.637 0.000 0.746 61 A CB 1.489 19.736 19.000 -1.256 0.000 1.277 61 A HN 0.780 8.930 8.150 -0.000 0.000 0.425 62 N N 1.208 119.649 118.700 -0.431 0.000 2.607 62 N HA 0.320 5.061 4.740 0.001 0.000 0.271 62 N C 0.365 175.263 175.510 -1.021 0.000 1.142 62 N CA 0.252 52.954 53.050 -0.579 0.000 0.810 62 N CB 1.430 39.884 38.487 -0.055 0.000 1.306 62 N HN 0.703 9.083 8.380 -0.000 0.000 0.536 63 G N 1.166 108.628 108.800 -2.229 0.000 3.181 63 G HA2 0.021 3.982 3.960 0.001 0.000 0.219 63 G HA3 0.021 3.982 3.960 0.001 0.000 0.219 63 G C 0.596 174.938 174.900 -0.931 0.000 1.182 63 G CA 0.575 44.583 45.100 -1.821 0.000 0.791 63 G HN 0.597 8.887 8.290 -0.000 0.000 0.537 64 T N -3.593 110.587 114.554 -0.623 0.000 2.936 64 T HA 0.415 4.765 4.350 0.001 0.000 0.282 64 T C 1.599 176.193 174.700 -0.176 0.000 1.003 64 T CA 0.472 62.444 62.100 -0.213 0.000 1.005 64 T CB 1.598 70.444 68.868 -0.036 0.000 1.097 64 T HN 0.042 8.282 8.240 -0.000 0.000 0.532 65 T N -1.807 112.692 114.554 -0.091 0.000 3.088 65 T HA 0.401 4.752 4.350 0.001 0.000 0.259 65 T C 0.773 175.445 174.700 -0.047 0.000 1.122 65 T CA 0.057 62.115 62.100 -0.070 0.000 1.095 65 T CB -0.335 68.505 68.868 -0.046 0.000 0.930 65 T HN 0.975 9.215 8.240 -0.000 0.000 0.508 66 A N 1.639 124.439 122.820 -0.034 0.000 2.324 66 A HA 0.651 4.971 4.320 0.001 0.000 0.330 66 A C -0.015 177.565 177.584 -0.007 0.000 1.165 66 A CA -0.850 51.178 52.037 -0.014 0.000 0.813 66 A CB 0.542 19.542 19.000 0.001 0.000 1.197 66 A HN 0.300 8.450 8.150 -0.000 0.000 0.484 67 N N 0.862 119.561 118.700 -0.002 0.000 2.412 67 N HA 0.014 4.755 4.740 0.001 0.000 0.254 67 N C -0.250 175.269 175.510 0.015 0.000 1.232 67 N CA 0.720 53.775 53.050 0.008 0.000 0.880 67 N CB 0.196 38.681 38.487 -0.003 0.000 1.076 67 N HN 0.532 8.912 8.380 -0.000 0.000 0.458 68 R N 3.673 124.192 120.500 0.031 0.000 2.724 68 R HA 0.295 4.635 4.340 0.001 0.000 0.284 68 R C -2.198 174.113 176.300 0.019 0.000 1.481 68 R CA -1.426 54.675 56.100 0.002 0.000 1.652 68 R CB 1.148 31.436 30.300 -0.020 0.000 1.175 68 R HN 0.557 8.827 8.270 -0.000 0.000 0.613 69 P HA 0.137 4.557 4.420 -0.000 0.000 0.274 69 P C -0.414 176.903 177.300 0.028 0.000 1.237 69 P CA 0.005 63.155 63.100 0.084 0.000 0.793 69 P CB 1.140 32.857 31.700 0.027 0.000 0.977 70 M N 0.802 120.457 119.600 0.093 0.000 2.518 70 M HA 0.393 4.874 4.480 0.001 0.000 0.300 70 M C 0.258 176.588 176.300 0.051 0.000 1.175 70 M CA -0.891 54.407 55.300 -0.002 0.000 0.890 70 M CB 3.239 35.742 32.600 -0.162 0.000 1.710 70 M HN 0.259 8.549 8.290 -0.000 0.000 0.453 71 R N 2.561 123.082 120.500 0.035 0.000 2.298 71 R HA 0.437 4.777 4.340 0.001 0.000 0.310 71 R C -1.284 175.057 176.300 0.069 0.000 1.068 71 R CA -0.250 55.880 56.100 0.050 0.000 0.957 71 R CB 0.538 30.864 30.300 0.042 0.000 1.003 71 R HN 0.560 8.830 8.270 -0.000 0.000 0.454 72 I N 4.532 125.155 120.570 0.089 0.000 2.339 72 I HA 0.229 4.399 4.170 0.001 0.000 0.290 72 I C -0.153 176.020 176.117 0.095 0.000 0.994 72 I CA -0.430 60.948 61.300 0.130 0.000 1.191 72 I CB 1.444 39.561 38.000 0.196 0.000 1.343 72 I HN 0.604 8.814 8.210 -0.000 0.000 0.458 73 T N 5.741 120.344 114.554 0.081 0.000 2.807 73 T HA 0.635 4.985 4.350 0.001 0.000 0.279 73 T C -0.120 174.607 174.700 0.046 0.000 0.993 73 T CA -0.537 61.587 62.100 0.039 0.000 0.970 73 T CB 2.344 71.206 68.868 -0.010 0.000 0.950 73 T HN 0.252 8.492 8.240 -0.000 0.000 0.441 74 V N 3.841 123.774 119.914 0.033 0.000 2.443 74 V HA 0.366 4.487 4.120 0.001 0.000 0.293 74 V C 0.227 176.323 176.094 0.005 0.000 1.021 74 V CA -1.058 61.256 62.300 0.024 0.000 0.848 74 V CB 0.933 32.776 31.823 0.034 0.000 0.998 74 V HN 1.088 9.278 8.190 -0.000 0.000 0.424 75 N N 3.837 122.532 118.700 -0.009 0.000 2.735 75 N HA -0.234 4.507 4.740 0.001 0.000 0.248 75 N C 1.109 176.609 175.510 -0.017 0.000 1.083 75 N CA 0.773 53.814 53.050 -0.015 0.000 0.703 75 N CB -0.792 37.689 38.487 -0.009 0.000 1.005 75 N HN 1.423 9.803 8.380 -0.000 0.000 0.550 76 G N -1.733 107.052 108.800 -0.025 0.000 2.199 76 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 76 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 76 G C -0.194 174.695 174.900 -0.018 0.000 0.982 76 G CA 0.201 45.283 45.100 -0.030 0.000 0.632 76 G HN 0.435 8.725 8.290 -0.000 0.000 0.529 77 N N 0.312 119.008 118.700 -0.006 0.000 2.430 77 N HA 0.556 5.297 4.740 0.001 0.000 0.292 77 N C 0.186 175.704 175.510 0.013 0.000 1.051 77 N CA -0.468 52.585 53.050 0.004 0.000 0.917 77 N CB 1.227 39.719 38.487 0.009 0.000 1.164 77 N HN 0.256 8.636 8.380 -0.000 0.000 0.484 78 I N 2.212 122.790 120.570 0.014 0.000 2.363 78 I HA -0.012 4.158 4.170 0.001 0.000 0.292 78 I C 1.701 177.837 176.117 0.032 0.000 1.075 78 I CA -0.333 60.982 61.300 0.024 0.000 1.333 78 I CB 0.618 38.630 38.000 0.020 0.000 1.415 78 I HN 0.398 8.608 8.210 -0.000 0.000 0.502 79 V N 2.761 122.702 119.914 0.045 0.000 2.992 79 V HA 0.213 4.334 4.120 0.001 0.000 0.250 79 V C 0.667 176.793 176.094 0.052 0.000 1.090 79 V CA 0.835 63.166 62.300 0.050 0.000 1.101 79 V CB -0.265 31.596 31.823 0.063 0.000 0.743 79 V HN 0.643 8.833 8.190 -0.000 0.000 0.468 80 K N 0.767 121.202 120.400 0.058 0.000 2.690 80 K HA 0.548 4.869 4.320 0.001 0.000 0.243 80 K C -2.481 174.146 176.600 0.044 0.000 0.982 80 K CA -1.987 54.330 56.287 0.051 0.000 0.955 80 K CB 2.126 34.666 32.500 0.067 0.000 1.185 80 K HN -0.019 8.231 8.250 -0.000 0.000 0.467 81 P HA -0.061 4.359 4.420 -0.000 0.000 0.218 81 P C -0.483 176.833 177.300 0.026 0.000 1.149 81 P CA 0.630 63.746 63.100 0.027 0.000 0.817 81 P CB 0.435 32.147 31.700 0.019 0.000 0.785 82 S N -1.107 114.606 115.700 0.022 0.000 2.413 82 S HA 0.371 4.841 4.470 0.001 0.000 0.170 82 S C -0.611 173.989 174.600 -0.000 0.000 1.294 82 S CA -0.661 57.548 58.200 0.016 0.000 1.201 82 S CB -0.790 62.414 63.200 0.007 0.000 1.328 82 S HN -0.124 8.186 8.310 -0.000 0.000 0.418 83 M N 3.462 123.069 119.600 0.012 0.000 2.162 83 M HA 0.347 4.827 4.480 0.001 0.000 0.356 83 M C -0.784 175.421 176.300 -0.159 0.000 1.303 83 M CA 0.046 55.306 55.300 -0.067 0.000 1.116 83 M CB 0.335 32.922 32.600 -0.022 0.000 1.632 83 M HN 0.377 8.667 8.290 -0.000 0.000 0.469 84 D N 5.018 125.242 120.400 -0.293 0.000 2.302 84 D HA 0.233 4.873 4.640 0.001 0.000 0.248 84 D C -1.291 174.580 176.300 -0.714 0.000 1.094 84 D CA 0.546 54.368 54.000 -0.297 0.000 0.897 84 D CB 0.633 41.317 40.800 -0.192 0.000 1.200 84 D HN 0.470 8.840 8.370 -0.000 0.000 0.429 85 F N 1.207 121.007 119.950 -0.249 0.000 2.686 85 F HA 0.130 4.657 4.527 0.001 0.000 0.365 85 F C 0.386 176.089 175.800 -0.162 0.000 1.196 85 F CA -1.000 56.733 58.000 -0.446 0.000 1.198 85 F CB 0.914 39.537 39.000 -0.629 0.000 1.454 85 F HN 0.044 8.344 8.300 -0.000 0.000 0.539 86 V N -0.914 119.036 119.914 0.060 0.000 3.133 86 V HA 0.502 4.623 4.120 0.001 0.000 0.305 86 V C 0.624 176.807 176.094 0.149 0.000 1.084 86 V CA -0.789 61.563 62.300 0.086 0.000 1.089 86 V CB 0.970 32.815 31.823 0.036 0.000 1.073 86 V HN 0.512 8.701 8.190 -0.000 0.000 0.477 87 S N 1.837 117.552 115.700 0.024 0.000 2.573 87 S HA 0.088 4.559 4.470 0.001 0.000 0.297 87 S C 1.271 175.822 174.600 -0.082 0.000 1.280 87 S CA 0.456 58.615 58.200 -0.069 0.000 1.061 87 S CB 0.569 63.708 63.200 -0.101 0.000 0.812 87 S HN 1.256 9.566 8.310 -0.000 0.000 0.500 88 T N -0.925 113.509 114.554 -0.199 0.000 3.054 88 T HA 0.452 4.803 4.350 0.001 0.000 0.255 88 T C 1.459 176.012 174.700 -0.244 0.000 1.035 88 T CA 0.406 62.356 62.100 -0.250 0.000 0.941 88 T CB 0.078 68.699 68.868 -0.411 0.000 1.026 88 T HN 1.170 9.410 8.240 -0.000 0.000 0.533 89 G N 1.079 109.724 108.800 -0.259 0.000 2.299 89 G HA2 0.125 4.086 3.960 0.001 0.000 0.237 89 G HA3 0.125 4.086 3.960 0.001 0.000 0.237 89 G C 0.250 174.993 174.900 -0.261 0.000 1.027 89 G CA -0.274 44.694 45.100 -0.219 0.000 0.619 89 G HN 1.567 9.856 8.290 -0.000 0.000 0.513 90 A N -1.884 120.727 122.820 -0.349 0.000 2.608 90 A HA 0.596 4.917 4.320 0.001 0.000 0.292 90 A C -0.043 177.262 177.584 -0.466 0.000 1.066 90 A CA 0.280 52.108 52.037 -0.348 0.000 0.676 90 A CB -0.207 18.693 19.000 -0.166 0.000 1.277 90 A HN 0.656 8.806 8.150 -0.000 0.000 0.413 91 W N 0.507 121.674 121.300 -0.221 0.000 2.611 91 W HA 0.019 4.680 4.660 0.001 0.000 0.251 91 W C 1.398 177.641 176.519 -0.460 0.000 1.265 91 W CA 1.547 58.693 57.345 -0.332 0.000 1.295 91 W CB 0.375 29.719 29.460 -0.193 0.000 1.129 91 W HN 0.648 8.828 8.180 -0.000 0.000 0.630 92 T N -1.389 113.093 114.554 -0.121 0.000 3.069 92 T HA 0.082 4.433 4.350 0.001 0.000 0.252 92 T C 0.328 174.950 174.700 -0.129 0.000 1.053 92 T CA 0.297 62.367 62.100 -0.051 0.000 0.964 92 T CB 0.161 69.088 68.868 0.098 0.000 1.005 92 T HN -0.259 7.981 8.240 -0.000 0.000 0.532 93 T N 2.459 116.810 114.554 -0.337 0.000 2.756 93 T HA 0.408 4.758 4.350 0.001 0.000 0.290 93 T C -1.067 173.373 174.700 -0.433 0.000 0.985 93 T CA -0.618 61.343 62.100 -0.231 0.000 0.955 93 T CB 0.618 69.374 68.868 -0.186 0.000 0.930 93 T HN 0.267 8.507 8.240 -0.000 0.000 0.451 94 W N 3.114 124.328 121.300 -0.144 0.000 2.520 94 W HA 0.606 5.267 4.660 0.003 0.000 0.323 94 W C 0.342 176.730 176.519 -0.220 0.000 1.062 94 W CA -0.626 56.597 57.345 -0.203 0.000 1.215 94 W CB 0.868 30.258 29.460 -0.116 0.000 1.340 94 W HN 0.443 8.623 8.180 -0.000 0.000 0.516 95 N N 1.051 119.643 118.700 -0.180 0.000 2.966 95 N HA 0.461 5.202 4.740 0.001 0.000 0.314 95 N C -1.152 174.388 175.510 0.050 0.000 1.397 95 N CA -1.038 51.943 53.050 -0.115 0.000 0.776 95 N CB 1.206 39.565 38.487 -0.213 0.000 1.576 95 N HN 0.407 8.787 8.380 -0.000 0.000 0.592 96 E N -0.190 120.137 120.200 0.212 0.000 2.256 96 E HA 0.801 5.151 4.350 0.001 0.000 0.267 96 E C -1.183 175.661 176.600 0.407 0.000 0.892 96 E CA -1.100 55.515 56.400 0.358 0.000 0.775 96 E CB 2.253 32.108 29.700 0.257 0.000 1.207 96 E HN 0.565 8.925 8.360 -0.000 0.000 0.420 97 A N 1.219 124.283 122.820 0.407 0.000 2.422 97 A HA 0.822 5.143 4.320 0.001 0.000 0.302 97 A C -0.615 177.101 177.584 0.221 0.000 1.041 97 A CA -0.408 51.720 52.037 0.153 0.000 0.708 97 A CB 1.884 20.716 19.000 -0.280 0.000 1.257 97 A HN 0.587 8.737 8.150 -0.000 0.000 0.414 98 G N 0.443 109.320 108.800 0.127 0.000 2.659 98 G HA2 0.739 4.700 3.960 0.001 0.000 0.296 98 G HA3 0.739 4.700 3.960 0.001 0.000 0.296 98 G C -0.724 174.242 174.900 0.110 0.000 1.369 98 G CA -0.273 44.924 45.100 0.162 0.000 0.937 98 G HN 1.507 9.797 8.290 -0.000 0.000 0.485 99 I N -2.003 118.651 120.570 0.140 0.000 3.264 99 I HA 0.862 5.033 4.170 0.001 0.000 0.315 99 I C -1.208 174.972 176.117 0.104 0.000 1.154 99 I CA -1.423 59.941 61.300 0.106 0.000 0.962 99 I CB 2.191 40.263 38.000 0.121 0.000 1.265 99 I HN 0.291 8.501 8.210 -0.000 0.000 0.463 100 V N 2.010 121.974 119.914 0.084 0.000 2.513 100 V HA 0.902 5.023 4.120 0.001 0.000 0.299 100 V C 0.135 176.285 176.094 0.094 0.000 1.035 100 V CA -0.186 62.166 62.300 0.086 0.000 0.889 100 V CB 1.167 33.022 31.823 0.053 0.000 0.988 100 V HN 1.020 9.210 8.190 -0.000 0.000 0.440 101 A N 3.643 126.534 122.820 0.118 0.000 2.556 101 A HA 0.739 5.059 4.320 0.001 0.000 0.294 101 A C -0.821 176.849 177.584 0.143 0.000 1.091 101 A CA -0.816 51.288 52.037 0.112 0.000 0.704 101 A CB 1.497 20.561 19.000 0.106 0.000 1.300 101 A HN 0.780 8.930 8.150 -0.000 0.000 0.406 102 N N 0.312 119.081 118.700 0.114 0.000 2.472 102 N HA 0.568 5.308 4.740 0.001 0.000 0.277 102 N C -0.843 174.737 175.510 0.117 0.000 1.081 102 N CA -0.007 53.122 53.050 0.132 0.000 0.973 102 N CB 0.266 38.805 38.487 0.086 0.000 1.105 102 N HN 0.541 8.921 8.380 -0.000 0.000 0.470 103 L N 2.117 123.437 121.223 0.161 0.000 2.333 103 L HA 0.526 4.867 4.340 0.001 0.000 0.269 103 L C -0.137 176.767 176.870 0.058 0.000 1.010 103 L CA -1.245 53.611 54.840 0.027 0.000 0.818 103 L CB 1.585 43.516 42.059 -0.214 0.000 1.306 103 L HN 0.530 8.760 8.230 -0.000 0.000 0.430 104 N N 1.138 119.842 118.700 0.006 0.000 2.473 104 N HA 0.127 4.868 4.740 0.001 0.000 0.291 104 N C -0.573 174.941 175.510 0.007 0.000 1.083 104 N CA -0.456 52.605 53.050 0.019 0.000 0.951 104 N CB 1.576 40.068 38.487 0.008 0.000 1.164 104 N HN 0.545 8.925 8.380 -0.000 0.000 0.480 105 Q N 0.968 120.787 119.800 0.033 0.000 2.247 105 Q HA 0.282 4.623 4.340 0.001 0.000 0.288 105 Q C 0.453 176.458 176.000 0.008 0.000 1.079 105 Q CA 0.598 56.418 55.803 0.028 0.000 0.932 105 Q CB -0.057 28.704 28.738 0.039 0.000 1.133 105 Q HN 0.824 9.094 8.270 -0.000 0.000 0.377 106 G N 3.422 112.220 108.800 -0.003 0.000 2.337 106 G HA2 -0.234 3.727 3.960 0.001 0.000 0.197 106 G HA3 -0.234 3.727 3.960 0.001 0.000 0.197 106 G C -1.121 173.765 174.900 -0.024 0.000 1.238 106 G CA -0.412 44.683 45.100 -0.007 0.000 1.119 106 G HN 0.766 9.056 8.290 -0.000 0.000 0.514 107 N N 1.158 119.847 118.700 -0.018 0.000 2.529 107 N HA 0.507 5.248 4.740 0.001 0.000 0.278 107 N C -0.529 174.957 175.510 -0.040 0.000 1.146 107 N CA -0.244 52.791 53.050 -0.025 0.000 0.980 107 N CB 0.438 38.921 38.487 -0.006 0.000 1.124 107 N HN 0.581 8.961 8.380 -0.000 0.000 0.458 108 N N 1.754 120.417 118.700 -0.062 0.000 2.352 108 N HA 0.246 4.987 4.740 0.001 0.000 0.291 108 N C -1.508 173.969 175.510 -0.054 0.000 1.040 108 N CA -0.500 52.511 53.050 -0.066 0.000 0.864 108 N CB 2.047 40.469 38.487 -0.107 0.000 1.440 108 N HN 0.173 8.553 8.380 -0.000 0.000 0.483 109 V N 3.778 123.674 119.914 -0.029 0.000 2.368 109 V HA 0.401 4.521 4.120 0.001 0.000 0.266 109 V C 0.356 176.452 176.094 0.004 0.000 1.045 109 V CA -0.323 61.970 62.300 -0.012 0.000 0.899 109 V CB 0.393 32.203 31.823 -0.022 0.000 1.006 109 V HN 0.511 8.701 8.190 -0.000 0.000 0.470 110 I N 6.008 126.606 120.570 0.046 0.000 2.355 110 I HA 0.567 4.738 4.170 0.001 0.000 0.288 110 I C 0.091 176.323 176.117 0.192 0.000 0.999 110 I CA -0.424 60.942 61.300 0.110 0.000 1.163 110 I CB 1.402 39.461 38.000 0.098 0.000 1.316 110 I HN 0.544 8.754 8.210 -0.000 0.000 0.454 111 R N 5.117 125.705 120.500 0.146 0.000 2.621 111 R HA 0.826 5.166 4.340 0.001 0.000 0.292 111 R C -1.402 175.007 176.300 0.182 0.000 0.969 111 R CA -0.576 55.589 56.100 0.108 0.000 0.887 111 R CB 2.116 32.349 30.300 -0.110 0.000 1.180 111 R HN 0.721 8.991 8.270 -0.000 0.000 0.450 112 A N 2.879 125.836 122.820 0.228 0.000 2.291 112 A HA 0.481 4.802 4.320 0.001 0.000 0.311 112 A C -0.989 176.722 177.584 0.211 0.000 1.224 112 A CA -0.521 51.611 52.037 0.158 0.000 0.821 112 A CB 1.566 20.585 19.000 0.033 0.000 1.172 112 A HN 0.659 8.809 8.150 -0.000 0.000 0.494 113 T N 2.188 116.830 114.554 0.146 0.000 2.807 113 T HA 0.584 4.935 4.350 0.001 0.000 0.279 113 T C 0.372 175.118 174.700 0.077 0.000 0.993 113 T CA 0.014 62.244 62.100 0.216 0.000 0.970 113 T CB 1.504 70.479 68.868 0.178 0.000 0.950 113 T HN 1.074 9.314 8.240 -0.000 0.000 0.441 114 A N 3.011 125.874 122.820 0.071 0.000 2.492 114 A HA 0.400 4.721 4.320 0.001 0.000 0.254 114 A C 1.226 178.818 177.584 0.014 0.000 1.091 114 A CA -0.290 51.700 52.037 -0.080 0.000 0.768 114 A CB -0.598 18.350 19.000 -0.086 0.000 1.028 114 A HN 1.012 9.162 8.150 -0.000 0.000 0.498 115 I N -0.279 120.283 120.570 -0.013 0.000 4.181 115 I HA 0.517 4.687 4.170 0.001 0.000 0.331 115 I C 0.804 176.927 176.117 0.010 0.000 1.312 115 I CA 0.234 61.544 61.300 0.015 0.000 1.146 115 I CB 0.213 38.224 38.000 0.017 0.000 1.074 115 I HN 0.456 8.666 8.210 -0.000 0.000 0.402 116 A N 1.400 124.216 122.820 -0.006 0.000 2.311 116 A HA 0.556 4.876 4.320 0.001 0.000 0.334 116 A C 1.238 178.827 177.584 0.008 0.000 1.139 116 A CA 0.094 52.132 52.037 0.001 0.000 0.830 116 A CB 0.988 19.985 19.000 -0.005 0.000 1.234 116 A HN 0.342 8.492 8.150 -0.000 0.000 0.483 117 S N -0.276 115.433 115.700 0.014 0.000 2.507 117 S HA -0.081 4.390 4.470 0.001 0.000 0.235 117 S C 0.195 174.809 174.600 0.025 0.000 0.988 117 S CA 1.539 59.751 58.200 0.020 0.000 0.944 117 S CB -0.157 63.053 63.200 0.017 0.000 0.762 117 S HN 0.623 8.933 8.310 -0.000 0.000 0.526 118 D N 1.465 121.880 120.400 0.026 0.000 2.363 118 D HA 0.382 5.023 4.640 0.001 0.000 0.214 118 D C 1.224 177.552 176.300 0.046 0.000 1.093 118 D CA 0.787 54.813 54.000 0.042 0.000 0.837 118 D CB 0.357 41.190 40.800 0.054 0.000 0.948 118 D HN 0.580 8.950 8.370 -0.000 0.000 0.507 119 G N 0.055 108.866 108.800 0.018 0.000 2.725 119 G HA2 -0.012 3.948 3.960 0.001 0.000 0.220 119 G HA3 -0.012 3.948 3.960 0.001 0.000 0.220 119 G C 0.377 175.182 174.900 -0.158 0.000 1.357 119 G CA -0.647 44.447 45.100 -0.009 0.000 0.866 119 G HN 0.405 8.695 8.290 -0.000 0.000 0.548 120 G N 0.341 108.866 108.800 -0.459 0.000 2.547 120 G HA2 0.774 4.734 3.960 0.001 0.000 0.291 120 G HA3 0.774 4.734 3.960 0.001 0.000 0.291 120 G C -1.658 173.044 174.900 -0.331 0.000 1.211 120 G CA -0.171 44.412 45.100 -0.861 0.000 0.950 120 G HN 0.741 9.031 8.290 -0.000 0.000 0.504 121 P HA 0.093 4.513 4.420 -0.000 0.000 0.275 121 P C -0.644 176.807 177.300 0.252 0.000 1.266 121 P CA -0.679 62.471 63.100 0.083 0.000 0.793 121 P CB 0.788 32.512 31.700 0.040 0.000 1.074 122 N N -0.450 118.477 118.700 0.377 0.000 2.497 122 N HA 0.214 4.955 4.740 0.001 0.000 0.271 122 N C -0.628 175.155 175.510 0.455 0.000 1.142 122 N CA -0.073 53.200 53.050 0.371 0.000 0.965 122 N CB 0.144 38.718 38.487 0.146 0.000 1.077 122 N HN 0.113 8.493 8.380 -0.000 0.000 0.462 123 V N 2.072 122.305 119.914 0.532 0.000 2.409 123 V HA 0.097 4.217 4.120 0.001 0.000 0.291 123 V C 1.011 177.446 176.094 0.568 0.000 1.020 123 V CA -0.656 61.974 62.300 0.549 0.000 0.848 123 V CB 1.768 33.889 31.823 0.498 0.000 0.990 123 V HN 0.574 8.764 8.190 -0.000 0.000 0.430 124 D N 3.207 123.888 120.400 0.469 0.000 2.120 124 D HA 0.018 4.659 4.640 0.001 0.000 0.202 124 D C 0.027 176.525 176.300 0.328 0.000 0.972 124 D CA 1.747 55.877 54.000 0.216 0.000 0.837 124 D CB 0.338 40.994 40.800 -0.240 0.000 0.989 124 D HN 0.639 9.009 8.370 -0.000 0.000 0.469 125 Y N -2.335 118.176 120.300 0.352 0.000 2.741 125 Y HA 0.472 5.023 4.550 0.002 0.000 0.339 125 Y C -1.927 174.030 175.900 0.095 0.000 1.226 125 Y CA -1.787 56.441 58.100 0.212 0.000 1.072 125 Y CB 0.349 38.840 38.460 0.052 0.000 1.331 125 Y HN -0.161 8.119 8.280 -0.000 0.000 0.453 126 L N 2.623 123.821 121.223 -0.042 0.000 2.313 126 L HA 0.650 4.990 4.340 0.001 0.000 0.283 126 L C -0.754 176.004 176.870 -0.187 0.000 1.013 126 L CA -0.767 53.869 54.840 -0.339 0.000 0.816 126 L CB 1.451 42.955 42.059 -0.925 0.000 1.236 126 L HN 0.770 9.000 8.230 -0.000 0.000 0.419 127 K N 4.564 124.920 120.400 -0.073 0.000 2.274 127 K HA 0.712 5.032 4.320 0.001 0.000 0.262 127 K C -1.794 174.719 176.600 -0.144 0.000 0.961 127 K CA -0.664 55.521 56.287 -0.169 0.000 0.833 127 K CB 1.514 33.970 32.500 -0.073 0.000 1.102 127 K HN 0.552 8.802 8.250 -0.000 0.000 0.436 128 V N 5.193 125.001 119.914 -0.177 0.000 2.487 128 V HA 0.354 4.474 4.120 0.001 0.000 0.298 128 V C -0.777 175.245 176.094 -0.121 0.000 1.028 128 V CA -0.805 61.470 62.300 -0.042 0.000 0.860 128 V CB 1.281 33.110 31.823 0.011 0.000 0.991 128 V HN 0.671 8.861 8.190 -0.000 0.000 0.427 129 F N 3.796 123.817 119.950 0.117 0.000 2.567 129 F HA 0.273 4.802 4.527 0.004 0.000 0.352 129 F C 1.402 177.312 175.800 0.183 0.000 1.229 129 F CA 0.175 58.236 58.000 0.101 0.000 1.228 129 F CB 0.839 39.870 39.000 0.053 0.000 1.568 129 F HN 0.645 8.945 8.300 -0.000 0.000 0.634 130 S N 0.157 115.989 115.700 0.220 0.000 2.628 130 S HA 0.530 5.000 4.470 0.001 0.000 0.246 130 S C 0.696 175.406 174.600 0.183 0.000 1.062 130 S CA 0.096 58.491 58.200 0.325 0.000 1.028 130 S CB 0.052 63.406 63.200 0.256 0.000 0.985 130 S HN 0.323 8.633 8.310 -0.000 0.000 0.551 131 A N 0.000 122.870 122.820 0.084 0.000 2.254 131 A HA 0.000 4.321 4.320 0.001 0.000 0.244 131 A CA 0.000 52.061 52.037 0.041 0.000 0.836 131 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 131 A HN 0.000 8.150 8.150 -0.000 0.000 0.486