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 2rtk_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 4.394 4.320 0.124 0.000 0.244 13 A C 0.000 177.522 177.584 -0.104 0.000 1.274 13 A CA 0.000 52.125 52.037 0.147 0.000 0.836 13 A CB 0.000 19.131 19.000 0.218 0.000 0.831 14 E N 0.757 120.812 120.200 -0.241 0.000 3.019 14 E HA -0.659 3.243 4.350 -0.747 0.000 0.199 14 E C 1.147 177.607 176.600 -0.232 0.000 0.940 14 E CA 3.582 59.780 56.400 -0.336 0.000 1.749 14 E CB -0.369 29.330 29.700 -0.002 0.000 1.685 14 E HN 0.618 8.840 8.360 -0.229 0.000 0.404 15 A N 0.431 123.190 122.820 -0.103 0.000 1.845 15 A HA -0.300 3.969 4.320 -0.085 0.000 0.215 15 A C 2.164 179.685 177.584 -0.106 0.000 1.195 15 A CA 2.615 54.605 52.037 -0.079 0.000 0.616 15 A CB -0.655 18.331 19.000 -0.024 0.000 0.832 15 A HN 0.165 8.282 8.150 -0.045 0.006 0.443 16 G N -1.577 107.181 108.800 -0.071 0.000 2.517 16 G HA2 -0.319 3.664 3.960 0.039 0.000 0.222 16 G HA3 -0.319 3.725 3.960 0.140 0.000 0.222 16 G C 0.484 175.267 174.900 -0.194 0.000 1.109 16 G CA 1.861 46.947 45.100 -0.023 0.000 0.746 16 G HN 0.144 8.420 8.290 -0.024 0.000 0.576 17 I N -1.438 118.882 120.570 -0.416 0.000 2.584 17 I HA -0.114 3.907 4.170 -0.248 0.000 0.255 17 I C -0.009 176.080 176.117 -0.047 0.000 1.145 17 I CA 1.553 62.646 61.300 -0.345 0.000 1.462 17 I CB 0.184 37.828 38.000 -0.595 0.000 1.102 17 I HN -0.988 6.807 8.210 -0.409 0.169 0.433 18 T N 1.428 115.897 114.554 -0.142 0.000 2.928 18 T HA -0.218 4.252 4.350 -0.110 -0.187 0.305 18 T C 0.147 174.754 174.700 -0.156 0.000 1.035 18 T CA 2.955 64.981 62.100 -0.123 0.000 1.145 18 T CB 0.187 68.978 68.868 -0.127 0.000 0.963 18 T HN -0.564 7.460 8.240 -0.192 0.100 0.545 19 G N 5.391 114.077 108.800 -0.189 0.000 2.293 19 G HA2 -0.207 3.600 3.960 -0.255 0.000 0.282 19 G HA3 -0.207 3.503 3.960 -0.416 0.000 0.282 19 G C -2.881 171.767 174.900 -0.420 0.000 1.299 19 G CA -0.364 44.544 45.100 -0.320 0.000 1.018 19 G HN 0.220 8.421 8.290 -0.149 0.000 0.478 20 T N 2.345 116.562 114.554 -0.561 0.000 2.794 20 T HA 0.678 4.853 4.350 -0.568 -0.165 0.280 20 T C -1.003 173.143 174.700 -0.924 0.000 0.987 20 T CA 0.841 62.554 62.100 -0.646 0.000 0.993 20 T CB 1.087 69.667 68.868 -0.480 0.000 0.939 20 T HN 0.020 7.946 8.240 -0.523 0.000 0.449 21 W N 5.117 125.838 121.300 -0.965 0.000 2.864 21 W HA 0.461 5.016 4.660 -0.407 -0.139 0.343 21 W C -1.757 174.343 176.519 -0.699 0.000 1.109 21 W CA -1.400 55.499 57.345 -0.744 0.000 1.192 21 W CB 3.664 32.569 29.460 -0.924 0.000 1.426 21 W HN 0.707 8.395 8.180 -0.820 0.000 0.529 22 Y N -3.117 117.362 120.300 0.298 0.000 2.545 22 Y HA 0.836 5.729 4.550 0.238 -0.200 0.348 22 Y C -0.937 175.153 175.900 0.317 0.000 1.002 22 Y CA -2.013 56.243 58.100 0.260 0.000 1.039 22 Y CB 3.348 41.873 38.460 0.107 0.000 1.271 22 Y HN 0.822 9.410 8.280 0.513 0.000 0.467 23 N N 0.011 118.889 118.700 0.298 0.000 2.815 23 N HA 0.661 5.538 4.740 -0.058 -0.172 0.315 23 N C 1.150 176.688 175.510 0.047 0.000 1.320 23 N CA -2.803 50.217 53.050 -0.050 0.000 0.846 23 N CB 2.108 40.298 38.487 -0.495 0.000 1.344 23 N HN -0.334 8.238 8.380 0.320 0.000 0.593 24 Q N -1.132 118.667 119.800 -0.002 0.000 2.226 24 Q HA -0.182 4.188 4.340 0.049 0.000 0.204 24 Q C 0.707 176.737 176.000 0.051 0.000 0.975 24 Q CA 2.442 58.267 55.803 0.037 0.000 0.866 24 Q CB -0.256 28.503 28.738 0.036 0.000 0.915 24 Q HN 0.028 8.253 8.270 -0.076 0.000 0.440 25 L N -2.497 118.763 121.223 0.062 0.000 2.375 25 L HA 0.121 4.495 4.340 0.056 0.000 0.215 25 L C 1.028 177.949 176.870 0.084 0.000 1.108 25 L CA 0.194 55.078 54.840 0.072 0.000 0.830 25 L CB 0.906 43.018 42.059 0.087 0.000 0.959 25 L HN -0.311 8.166 8.230 0.056 -0.214 0.457 26 G N -2.792 106.074 108.800 0.110 0.000 2.143 26 G HA2 -0.291 3.748 3.960 0.131 0.000 0.175 26 G HA3 -0.291 3.725 3.960 0.093 0.000 0.175 26 G C -0.650 174.345 174.900 0.158 0.000 1.004 26 G CA -0.440 44.734 45.100 0.123 0.000 0.671 26 G HN -0.309 8.118 8.290 0.115 -0.068 0.512 27 S N 0.964 116.774 115.700 0.185 0.000 2.645 27 S HA 0.094 4.709 4.470 0.122 -0.071 0.266 27 S C -1.047 173.611 174.600 0.097 0.000 1.258 27 S CA 0.975 59.265 58.200 0.150 0.000 0.990 27 S CB 1.974 65.332 63.200 0.264 0.000 0.967 27 S HN -0.143 8.614 8.310 0.193 -0.331 0.556 28 T N 1.607 116.094 114.554 -0.112 0.000 2.933 28 T HA 0.916 5.342 4.350 -0.190 -0.190 0.305 28 T C -1.888 172.597 174.700 -0.359 0.000 1.092 28 T CA -0.724 61.250 62.100 -0.210 0.000 1.008 28 T CB 3.058 71.828 68.868 -0.164 0.000 1.102 28 T HN 0.331 8.444 8.240 -0.212 0.000 0.469 29 F N 2.607 122.267 119.950 -0.483 0.000 2.591 29 F HA 0.931 5.510 4.527 -0.440 -0.315 0.309 29 F C -3.286 172.308 175.800 -0.343 0.000 1.098 29 F CA -2.219 55.486 58.000 -0.492 0.000 0.937 29 F CB 3.452 42.061 39.000 -0.652 0.000 1.250 29 F HN 0.624 8.622 8.300 -0.504 0.000 0.447 30 I N 2.126 122.618 120.570 -0.130 0.000 2.406 30 I HA 0.754 4.940 4.170 -0.297 -0.194 0.290 30 I C -1.989 174.085 176.117 -0.071 0.000 0.999 30 I CA -1.124 60.066 61.300 -0.184 0.000 1.124 30 I CB 2.534 40.441 38.000 -0.155 0.000 1.289 30 I HN 0.425 8.613 8.210 -0.037 0.000 0.441 31 V N 7.729 127.592 119.914 -0.085 0.000 3.078 31 V HA 0.784 5.034 4.120 -0.059 -0.165 0.311 31 V C -2.320 173.724 176.094 -0.084 0.000 1.138 31 V CA -2.751 59.514 62.300 -0.059 0.000 1.007 31 V CB 5.293 37.105 31.823 -0.017 0.000 1.045 31 V HN 0.703 8.810 8.190 -0.138 0.000 0.432 32 T N 8.535 123.041 114.554 -0.079 0.000 2.840 32 T HA 0.259 4.554 4.350 -0.092 0.000 0.287 32 T C -2.140 172.513 174.700 -0.078 0.000 0.991 32 T CA -0.649 61.405 62.100 -0.077 0.000 0.964 32 T CB 1.818 70.655 68.868 -0.051 0.000 0.954 32 T HN 0.406 8.604 8.240 -0.070 0.000 0.438 33 A N 8.130 130.876 122.820 -0.123 0.000 2.260 33 A HA 0.711 5.149 4.320 -0.094 -0.174 0.312 33 A C -0.753 176.832 177.584 0.002 0.000 1.321 33 A CA -1.807 50.132 52.037 -0.164 0.000 0.928 33 A CB 0.847 19.543 19.000 -0.505 0.000 1.158 33 A HN 0.304 8.373 8.150 -0.135 0.000 0.542 34 G N 1.765 110.641 108.800 0.127 0.000 2.476 34 G HA2 0.161 4.162 3.960 0.068 0.000 0.269 34 G HA3 0.161 4.179 3.960 0.096 0.000 0.269 34 G C 0.218 175.235 174.900 0.194 0.000 1.195 34 G CA -1.209 43.963 45.100 0.120 0.000 0.843 34 G HN 0.377 8.662 8.290 0.162 0.103 0.545 35 A N 3.380 126.271 122.820 0.117 0.000 1.954 35 A HA -0.318 4.257 4.320 0.127 -0.180 0.222 35 A C -0.087 177.538 177.584 0.068 0.000 1.199 35 A CA 2.517 54.615 52.037 0.101 0.000 0.657 35 A CB -0.688 18.343 19.000 0.051 0.000 0.823 35 A HN 0.631 8.828 8.150 0.078 0.000 0.463 36 D N -2.190 118.228 120.400 0.030 0.000 2.894 36 D HA -0.044 4.560 4.640 -0.060 0.000 0.248 36 D C -0.302 175.913 176.300 -0.141 0.000 1.291 36 D CA -0.349 53.624 54.000 -0.045 0.000 0.840 36 D CB -0.358 40.427 40.800 -0.026 0.000 1.044 36 D HN -0.295 8.087 8.370 0.046 0.015 0.484 37 G N -1.746 106.874 108.800 -0.301 0.000 2.157 37 G HA2 -0.448 2.483 3.960 -1.715 0.000 0.248 37 G HA3 -0.448 3.238 3.960 -0.457 0.000 0.248 37 G C -1.830 172.997 174.900 -0.121 0.000 0.979 37 G CA 0.300 45.028 45.100 -0.619 0.000 0.650 37 G HN -0.311 7.797 8.290 -0.189 0.069 0.529 38 A N -0.153 122.739 122.820 0.121 0.000 2.303 38 A HA 0.699 5.223 4.320 0.115 -0.135 0.317 38 A C -1.810 175.909 177.584 0.226 0.000 1.149 38 A CA -1.724 50.403 52.037 0.149 0.000 0.822 38 A CB 2.713 21.761 19.000 0.081 0.000 1.131 38 A HN -0.774 7.457 8.150 0.135 0.000 0.493 39 L N 1.522 122.834 121.223 0.148 0.000 2.356 39 L HA 0.917 5.474 4.340 0.031 -0.199 0.277 39 L C -0.454 176.426 176.870 0.017 0.000 0.996 39 L CA -1.491 53.387 54.840 0.064 0.000 0.822 39 L CB 2.708 44.798 42.059 0.052 0.000 1.256 39 L HN 0.172 8.477 8.230 0.125 0.000 0.413 40 T N -1.367 113.176 114.554 -0.017 0.000 2.909 40 T HA 0.821 5.307 4.350 -0.016 -0.146 0.299 40 T C -0.681 173.992 174.700 -0.045 0.000 1.073 40 T CA -2.082 60.006 62.100 -0.021 0.000 0.999 40 T CB 3.299 72.163 68.868 -0.007 0.000 1.098 40 T HN 0.332 8.555 8.240 -0.029 0.000 0.477 41 G N 0.094 108.869 108.800 -0.042 0.000 2.367 41 G HA2 0.283 4.222 3.960 -0.035 0.000 0.272 41 G HA3 0.283 4.416 3.960 -0.051 -0.204 0.272 41 G C -2.596 172.293 174.900 -0.019 0.000 1.271 41 G CA 1.005 46.081 45.100 -0.040 0.000 0.893 41 G HN -0.192 8.079 8.290 -0.031 0.000 0.485 42 T N -1.886 112.665 114.554 -0.005 0.000 2.906 42 T HA 0.904 5.449 4.350 0.063 -0.157 0.295 42 T C -2.498 172.254 174.700 0.085 0.000 1.061 42 T CA -2.053 60.072 62.100 0.043 0.000 1.000 42 T CB 3.626 72.507 68.868 0.022 0.000 1.103 42 T HN 0.063 8.294 8.240 -0.016 0.000 0.486 43 Y N 2.295 122.629 120.300 0.056 0.000 2.409 43 Y HA 0.431 5.194 4.550 0.109 -0.147 0.343 43 Y C -2.334 173.725 175.900 0.264 0.000 0.973 43 Y CA -1.751 56.419 58.100 0.117 0.000 1.064 43 Y CB 3.870 42.350 38.460 0.034 0.000 1.207 43 Y HN 0.926 9.257 8.280 0.265 0.109 0.452 44 E N 6.285 126.524 120.200 0.065 0.000 2.220 44 E HA 0.588 5.380 4.350 0.446 -0.174 0.256 44 E C -1.556 175.190 176.600 0.243 0.000 0.881 44 E CA -1.998 54.545 56.400 0.238 0.000 0.766 44 E CB 2.304 32.052 29.700 0.081 0.000 1.187 44 E HN 0.685 8.823 8.360 -0.371 0.000 0.419 45 S N 4.429 120.411 115.700 0.471 0.000 2.646 45 S HA 0.124 4.847 4.470 0.422 0.000 0.276 45 S C -0.211 174.506 174.600 0.195 0.000 1.222 45 S CA -1.446 56.983 58.200 0.382 0.000 1.014 45 S CB 0.934 64.304 63.200 0.284 0.000 0.991 45 S HN 0.500 9.172 8.310 0.603 0.000 0.533 46 A N 4.621 127.528 122.820 0.144 0.000 2.085 46 A HA 0.252 4.622 4.320 0.083 0.000 0.208 46 A C -0.385 177.223 177.584 0.039 0.000 1.191 46 A CA 0.672 52.760 52.037 0.086 0.000 0.799 46 A CB 0.950 20.002 19.000 0.087 0.000 0.877 46 A HN 0.051 8.307 8.150 0.176 0.000 0.473 47 V N -4.783 115.137 119.914 0.009 0.000 3.166 47 V HA 0.599 4.700 4.120 -0.031 0.000 0.317 47 V C -0.364 175.649 176.094 -0.136 0.000 1.136 47 V CA -1.748 60.523 62.300 -0.048 0.000 1.035 47 V CB 1.977 33.772 31.823 -0.046 0.000 1.110 47 V HN -0.398 7.810 8.190 0.029 0.000 0.450 48 G N 1.265 109.972 108.800 -0.156 0.000 2.548 48 G HA2 -0.267 3.550 3.960 -0.239 0.000 0.208 48 G HA3 -0.267 3.453 3.960 -0.399 0.000 0.208 48 G C -0.752 174.035 174.900 -0.189 0.000 1.308 48 G CA -0.161 44.788 45.100 -0.251 0.000 0.924 48 G HN 0.340 8.564 8.290 -0.110 0.000 0.540 49 N N 2.922 121.469 118.700 -0.255 0.000 3.040 49 N HA 0.111 4.815 4.740 -0.060 0.000 0.305 49 N C -2.170 173.266 175.510 -0.124 0.000 1.611 49 N CA -0.966 52.006 53.050 -0.131 0.000 1.049 49 N CB -0.922 37.500 38.487 -0.108 0.000 1.342 49 N HN 0.200 8.337 8.380 -0.405 0.000 0.497 50 A N -1.935 120.839 122.820 -0.075 0.000 2.498 50 A HA 0.295 4.769 4.320 0.257 0.000 0.298 50 A C -2.178 175.571 177.584 0.275 0.000 1.075 50 A CA -1.193 50.911 52.037 0.111 0.000 0.714 50 A CB 3.147 22.075 19.000 -0.119 0.000 1.299 50 A HN -0.735 7.305 8.150 -0.073 0.067 0.407 51 E N 1.757 122.249 120.200 0.487 0.000 2.404 51 E HA 0.240 4.695 4.350 0.175 0.000 0.298 51 E C -1.455 175.200 176.600 0.092 0.000 0.908 51 E CA 0.395 56.934 56.400 0.232 0.000 0.808 51 E CB 2.144 31.933 29.700 0.147 0.000 1.380 51 E HN 0.331 9.232 8.360 0.901 0.000 0.392 52 S N 2.343 118.071 115.700 0.047 0.000 3.999 52 S HA -0.257 4.160 4.470 -0.089 0.000 0.634 52 S C -1.775 172.812 174.600 -0.020 0.000 1.784 52 S CA 0.389 58.527 58.200 -0.104 0.000 2.337 52 S CB -0.074 62.914 63.200 -0.353 0.000 0.319 52 S HN 0.176 8.559 8.310 0.123 0.000 1.400 53 R N 1.465 121.877 120.500 -0.148 0.000 2.604 53 R HA 0.568 5.180 4.340 0.159 -0.177 0.287 53 R C -0.920 175.199 176.300 -0.302 0.000 0.970 53 R CA -0.684 55.384 56.100 -0.053 0.000 0.946 53 R CB 2.314 32.599 30.300 -0.025 0.000 1.127 53 R HN 0.024 8.175 8.270 -0.197 0.000 0.473 54 Y N -0.954 119.430 120.300 0.139 0.000 2.536 54 Y HA 0.205 4.804 4.550 0.081 0.000 0.347 54 Y C -0.663 175.259 175.900 0.036 0.000 1.000 54 Y CA -1.322 56.829 58.100 0.085 0.000 1.051 54 Y CB 3.017 41.505 38.460 0.046 0.000 1.259 54 Y HN 0.474 8.971 8.280 0.362 0.000 0.468 55 V N 1.665 121.654 119.914 0.126 0.000 2.686 55 V HA 0.023 4.289 4.120 0.044 -0.120 0.295 55 V C -0.638 175.476 176.094 0.032 0.000 1.055 55 V CA 1.363 63.696 62.300 0.055 0.000 1.050 55 V CB 0.334 32.175 31.823 0.029 0.000 0.984 55 V HN 0.758 9.028 8.190 0.133 0.000 0.482 56 L N 2.133 123.363 121.223 0.012 0.000 2.401 56 L HA 1.080 5.622 4.340 0.013 -0.195 0.266 56 L C -1.583 175.287 176.870 -0.001 0.000 0.991 56 L CA -1.593 53.247 54.840 0.000 0.000 0.818 56 L CB 4.241 46.261 42.059 -0.066 0.000 1.321 56 L HN 0.520 8.754 8.230 0.006 0.000 0.413 57 T N 1.420 115.996 114.554 0.037 0.000 2.916 57 T HA 0.742 5.268 4.350 0.023 -0.162 0.305 57 T C -1.284 173.474 174.700 0.095 0.000 1.119 57 T CA -1.691 60.434 62.100 0.042 0.000 1.008 57 T CB 2.339 71.224 68.868 0.028 0.000 1.129 57 T HN -0.245 8.034 8.240 0.066 0.000 0.480 58 G N 2.462 111.323 108.800 0.102 0.000 2.490 58 G HA2 0.602 4.637 3.960 0.124 0.000 0.308 58 G HA3 0.602 4.845 3.960 0.225 -0.148 0.308 58 G C -2.898 172.085 174.900 0.138 0.000 1.286 58 G CA 0.773 45.962 45.100 0.149 0.000 0.825 58 G HN 0.264 8.600 8.290 0.077 0.000 0.479 59 R N -3.418 117.179 120.500 0.162 0.000 2.774 59 R HA 1.100 5.721 4.340 0.169 -0.179 0.272 59 R C -1.682 174.755 176.300 0.229 0.000 1.000 59 R CA -2.279 53.912 56.100 0.152 0.000 0.906 59 R CB 4.883 35.218 30.300 0.059 0.000 1.227 59 R HN 0.091 8.468 8.270 0.179 0.000 0.468 60 Y N -2.860 117.469 120.300 0.048 0.000 2.677 60 Y HA 0.590 5.298 4.550 0.071 -0.116 0.334 60 Y C -2.021 173.907 175.900 0.046 0.000 1.154 60 Y CA -2.744 55.389 58.100 0.055 0.000 1.070 60 Y CB 2.387 40.873 38.460 0.043 0.000 1.294 60 Y HN 0.373 8.536 8.280 -0.026 0.101 0.475 61 D N 0.488 120.922 120.400 0.056 0.000 2.365 61 D HA 0.137 4.701 4.640 -0.127 0.000 0.237 61 D C 0.479 176.730 176.300 -0.081 0.000 1.190 61 D CA -1.512 52.462 54.000 -0.044 0.000 0.867 61 D CB 0.138 40.979 40.800 0.068 0.000 1.050 61 D HN -0.084 8.442 8.370 0.260 0.000 0.491 62 S N 4.242 119.731 115.700 -0.351 0.000 2.515 62 S HA -0.220 4.292 4.470 0.070 0.000 0.231 62 S C -0.303 174.315 174.600 0.029 0.000 0.987 62 S CA 1.594 59.678 58.200 -0.195 0.000 0.936 62 S CB 0.230 63.232 63.200 -0.331 0.000 0.766 62 S HN -0.015 8.055 8.310 -0.399 0.000 0.528 63 A N 2.262 125.086 122.820 0.008 0.000 2.938 63 A HA 0.437 4.792 4.320 0.058 0.000 0.344 63 A C -3.017 174.599 177.584 0.055 0.000 1.142 63 A CA -3.058 49.001 52.037 0.037 0.000 0.841 63 A CB 0.226 19.234 19.000 0.012 0.000 1.083 63 A HN -0.586 7.616 8.150 -0.034 -0.073 0.479 64 P HA 0.077 4.773 4.420 0.084 -0.226 0.288 64 P C -1.540 175.802 177.300 0.070 0.000 1.291 64 P CA -0.468 62.689 63.100 0.095 0.000 0.766 64 P CB 1.438 33.222 31.700 0.141 0.000 1.242 65 A N -2.828 120.030 122.820 0.064 0.000 2.269 65 A HA 0.099 4.445 4.320 0.043 0.000 0.319 65 A C 0.710 178.324 177.584 0.050 0.000 1.110 65 A CA -0.962 51.104 52.037 0.049 0.000 0.847 65 A CB 1.743 20.767 19.000 0.040 0.000 1.161 65 A HN -0.006 8.186 8.150 0.071 0.000 0.497 66 T N -2.200 112.379 114.554 0.041 0.000 3.256 66 T HA 0.115 4.492 4.350 0.045 0.000 0.237 66 T C -1.194 173.525 174.700 0.032 0.000 0.908 66 T CA -0.826 61.297 62.100 0.038 0.000 0.966 66 T CB -0.802 68.086 68.868 0.034 0.000 1.134 66 T HN 0.100 8.451 8.240 0.035 -0.090 0.573 67 D N -0.110 120.309 120.400 0.032 0.000 2.714 67 D HA 0.153 4.667 4.640 0.023 0.140 0.278 67 D C 0.271 176.586 176.300 0.024 0.000 1.102 67 D CA -1.721 52.294 54.000 0.025 0.000 1.108 67 D CB 1.703 42.517 40.800 0.023 0.000 1.444 67 D HN -0.751 7.988 8.370 0.037 -0.347 0.568 68 G N -2.356 106.456 108.800 0.019 0.000 3.392 68 G HA2 -0.040 3.927 3.960 0.013 0.000 0.247 68 G HA3 -0.040 3.926 3.960 0.011 0.000 0.247 68 G C -0.679 174.230 174.900 0.014 0.000 1.161 68 G CA 0.056 45.164 45.100 0.014 0.000 1.739 68 G HN 0.107 8.407 8.290 0.017 0.000 0.619 69 S N 0.440 116.153 115.700 0.022 0.000 2.690 69 S HA 0.083 4.565 4.470 0.020 0.000 0.291 69 S C -0.521 174.095 174.600 0.028 0.000 1.138 69 S CA 0.187 58.403 58.200 0.026 0.000 1.013 69 S CB 2.808 66.029 63.200 0.036 0.000 1.053 69 S HN -0.208 8.118 8.310 0.028 0.001 0.539 70 G N -0.314 108.505 108.800 0.032 0.000 2.528 70 G HA2 0.282 4.296 3.960 -0.006 0.000 0.289 70 G HA3 0.282 4.387 3.960 0.033 -0.125 0.289 70 G C -1.131 173.830 174.900 0.102 0.000 1.192 70 G CA -0.746 44.376 45.100 0.037 0.000 0.921 70 G HN -0.200 8.195 8.290 0.034 -0.085 0.512 71 T N 2.940 117.599 114.554 0.174 0.000 2.799 71 T HA 0.078 4.535 4.350 0.177 0.000 0.286 71 T C -1.154 173.671 174.700 0.209 0.000 0.973 71 T CA 0.553 62.787 62.100 0.223 0.000 1.035 71 T CB 1.143 70.211 68.868 0.333 0.000 0.932 71 T HN 0.106 8.462 8.240 0.193 0.000 0.469 72 A N 7.435 130.356 122.820 0.168 0.000 2.354 72 A HA 0.748 5.324 4.320 0.146 -0.169 0.269 72 A C -1.801 175.893 177.584 0.184 0.000 1.109 72 A CA -0.969 51.157 52.037 0.148 0.000 0.800 72 A CB 1.373 20.435 19.000 0.102 0.000 1.045 72 A HN 0.729 8.968 8.150 0.148 0.000 0.489 73 L N -4.781 116.552 121.223 0.183 0.000 2.838 73 L HA 1.034 5.623 4.340 0.207 -0.125 0.266 73 L C -1.761 175.220 176.870 0.185 0.000 1.040 73 L CA -1.384 53.587 54.840 0.218 0.000 0.906 73 L CB 3.678 45.902 42.059 0.274 0.000 1.501 73 L HN 0.704 9.030 8.230 0.161 0.000 0.407 74 G N -3.809 105.119 108.800 0.213 0.000 2.673 74 G HA2 0.765 4.843 3.960 -0.022 0.000 0.292 74 G HA3 0.765 4.721 3.960 0.038 0.026 0.292 74 G C -3.415 171.628 174.900 0.238 0.000 1.450 74 G CA 0.727 45.892 45.100 0.108 0.000 0.837 74 G HN -0.105 8.337 8.290 0.253 0.000 0.505 75 W N -3.274 118.042 121.300 0.026 0.000 3.074 75 W HA 0.738 5.489 4.660 -0.025 -0.106 0.332 75 W C -2.985 173.574 176.519 0.066 0.000 1.253 75 W CA -1.850 55.479 57.345 -0.028 0.000 1.180 75 W CB 2.253 31.590 29.460 -0.205 0.000 1.445 75 W HN 0.563 8.530 8.180 -0.356 0.000 0.573 76 T N 1.798 116.453 114.554 0.169 0.000 2.876 76 T HA 0.815 5.374 4.350 0.035 -0.189 0.289 76 T C -1.486 173.243 174.700 0.048 0.000 1.014 76 T CA -0.488 61.651 62.100 0.064 0.000 0.986 76 T CB 3.050 71.914 68.868 -0.006 0.000 1.021 76 T HN 0.207 8.582 8.240 0.225 0.000 0.458 77 V N 3.848 123.703 119.914 -0.099 0.000 2.686 77 V HA 0.369 4.508 4.120 -0.211 -0.146 0.306 77 V C -2.365 173.344 176.094 -0.642 0.000 1.065 77 V CA -1.805 60.283 62.300 -0.352 0.000 0.894 77 V CB 3.750 35.212 31.823 -0.601 0.000 1.004 77 V HN 0.501 8.613 8.190 -0.130 0.000 0.424 78 A N 5.230 127.767 122.820 -0.471 0.000 2.292 78 A HA 0.534 4.722 4.320 -0.415 -0.116 0.319 78 A C 0.124 177.459 177.584 -0.415 0.000 1.206 78 A CA -1.701 50.112 52.037 -0.374 0.000 0.835 78 A CB 1.985 20.905 19.000 -0.133 0.000 1.164 78 A HN 0.655 8.628 8.150 -0.295 0.000 0.505 79 W N 4.790 126.028 121.300 -0.104 0.000 1.992 79 W HA -0.113 4.139 4.660 -0.679 0.000 0.449 79 W C -1.374 175.204 176.519 0.098 0.000 0.617 79 W CA -1.322 55.874 57.345 -0.247 0.000 2.341 79 W CB -0.970 28.316 29.460 -0.289 0.000 1.156 79 W HN 0.721 8.774 8.180 -0.212 0.000 0.538 80 K N 0.909 121.557 120.400 0.413 0.000 2.507 80 K HA 0.756 5.517 4.320 0.345 -0.234 0.251 80 K C -1.556 175.229 176.600 0.309 0.000 0.943 80 K CA -1.177 55.306 56.287 0.328 0.000 0.794 80 K CB 2.910 35.473 32.500 0.105 0.000 1.188 80 K HN -0.308 8.046 8.250 0.334 0.097 0.428 81 N N 5.585 124.413 118.700 0.214 0.000 3.621 81 N HA 0.243 4.999 4.740 0.026 0.000 0.345 81 N C -1.135 174.396 175.510 0.036 0.000 1.646 81 N CA -0.782 52.291 53.050 0.038 0.000 0.731 81 N CB 0.715 39.082 38.487 -0.200 0.000 2.435 81 N HN 0.801 9.335 8.380 0.257 0.000 0.613 82 N N -1.033 117.664 118.700 -0.004 0.000 2.276 82 N HA 0.199 4.835 4.740 -0.174 0.000 0.212 82 N C -0.892 174.254 175.510 -0.607 0.000 1.127 82 N CA 0.968 53.853 53.050 -0.275 0.000 0.834 82 N CB -0.279 37.969 38.487 -0.398 0.000 1.014 82 N HN 0.062 8.499 8.380 0.094 0.000 0.491 83 Y N -1.951 118.356 120.300 0.011 0.000 2.435 83 Y HA 0.131 4.699 4.550 0.032 0.000 0.270 83 Y C -1.124 174.822 175.900 0.077 0.000 1.093 83 Y CA 0.523 58.644 58.100 0.034 0.000 1.226 83 Y CB 2.456 40.930 38.460 0.023 0.000 1.289 83 Y HN -0.284 8.298 8.280 0.177 -0.196 0.529 84 R N -0.514 120.143 120.500 0.262 0.000 2.629 84 R HA 0.205 4.665 4.340 0.200 0.000 0.266 84 R C -2.832 173.619 176.300 0.251 0.000 1.051 84 R CA -0.312 55.941 56.100 0.254 0.000 0.895 84 R CB 3.709 34.199 30.300 0.316 0.000 1.246 84 R HN -0.100 8.580 8.270 0.250 -0.259 0.459 85 N N 4.417 123.240 118.700 0.206 0.000 2.648 85 N HA 0.321 5.255 4.740 0.124 -0.120 0.261 85 N C -0.716 174.939 175.510 0.242 0.000 1.138 85 N CA -0.224 52.905 53.050 0.131 0.000 0.804 85 N CB 0.942 39.449 38.487 0.034 0.000 1.237 85 N HN 0.496 8.998 8.380 0.204 0.000 0.532 86 A N 3.875 126.835 122.820 0.232 0.000 2.238 86 A HA 0.004 4.478 4.320 0.257 0.000 0.208 86 A C 0.172 177.952 177.584 0.326 0.000 1.177 86 A CA 0.436 52.626 52.037 0.254 0.000 0.804 86 A CB 0.158 19.238 19.000 0.133 0.000 0.823 86 A HN 0.339 8.626 8.150 0.227 0.000 0.482 87 H N -2.086 117.043 119.070 0.098 0.000 2.756 87 H HA -0.397 4.202 4.556 0.071 0.000 0.315 87 H C -2.076 173.298 175.328 0.076 0.000 1.210 87 H CA 1.034 57.124 56.048 0.070 0.000 1.150 87 H CB -3.051 26.735 29.762 0.040 0.000 1.463 87 H HN -0.408 7.950 8.280 -0.077 -0.125 0.427 88 S N -5.690 110.118 115.700 0.180 0.000 2.611 88 S HA 0.727 5.368 4.470 0.127 -0.095 0.268 88 S C -2.629 172.124 174.600 0.254 0.000 1.156 88 S CA -0.942 57.379 58.200 0.203 0.000 0.817 88 S CB 4.016 67.327 63.200 0.185 0.000 1.122 88 S HN -0.495 7.917 8.310 0.170 0.000 0.466 89 A N -1.425 121.497 122.820 0.170 0.000 2.549 89 A HA 0.819 5.086 4.320 -0.306 -0.131 0.297 89 A C -2.360 175.222 177.584 -0.003 0.000 1.061 89 A CA -0.425 51.584 52.037 -0.047 0.000 0.690 89 A CB 3.972 22.916 19.000 -0.092 0.000 1.287 89 A HN 0.490 8.725 8.150 0.141 0.000 0.402 90 T N 3.089 117.551 114.554 -0.152 0.000 2.863 90 T HA 1.059 5.504 4.350 -0.199 -0.214 0.285 90 T C -0.822 173.640 174.700 -0.396 0.000 1.009 90 T CA -1.175 60.752 62.100 -0.289 0.000 0.989 90 T CB 2.778 71.378 68.868 -0.448 0.000 1.004 90 T HN 0.718 8.730 8.240 -0.380 0.000 0.455 91 T N 1.488 115.798 114.554 -0.407 0.000 2.861 91 T HA 0.854 5.319 4.350 -0.153 -0.207 0.287 91 T C -1.417 173.059 174.700 -0.373 0.000 1.003 91 T CA -2.006 59.935 62.100 -0.264 0.000 0.977 91 T CB 2.701 71.477 68.868 -0.154 0.000 0.996 91 T HN 0.506 8.522 8.240 -0.374 0.000 0.448 92 W N 4.576 125.494 121.300 -0.635 0.000 2.587 92 W HA 0.482 5.113 4.660 -0.286 -0.144 0.324 92 W C -1.329 174.840 176.519 -0.584 0.000 1.040 92 W CA -1.386 55.547 57.345 -0.687 0.000 1.222 92 W CB 3.599 32.179 29.460 -1.466 0.000 1.381 92 W HN 1.046 9.050 8.180 -0.293 0.000 0.483 93 S N 1.905 117.541 115.700 -0.106 0.000 2.502 93 S HA 0.680 5.234 4.470 -0.053 -0.116 0.304 93 S C -1.048 173.571 174.600 0.031 0.000 1.097 93 S CA -1.501 56.671 58.200 -0.046 0.000 1.045 93 S CB 1.513 64.694 63.200 -0.033 0.000 1.019 93 S HN 0.457 8.742 8.310 -0.042 0.000 0.481 94 G N 4.074 112.919 108.800 0.075 0.000 2.435 94 G HA2 0.536 4.557 3.960 0.102 0.000 0.296 94 G HA3 0.536 4.784 3.960 0.168 -0.187 0.296 94 G C -3.572 171.417 174.900 0.149 0.000 1.240 94 G CA 0.843 46.019 45.100 0.127 0.000 0.872 94 G HN 0.635 8.972 8.290 0.079 0.000 0.480 95 Q N -3.383 116.516 119.800 0.166 0.000 2.416 95 Q HA 0.946 5.569 4.340 0.195 -0.167 0.281 95 Q C -2.362 173.757 176.000 0.198 0.000 1.067 95 Q CA -2.136 53.770 55.803 0.172 0.000 0.809 95 Q CB 4.494 33.305 28.738 0.121 0.000 1.418 95 Q HN 0.090 8.462 8.270 0.170 0.000 0.411 96 Y N 3.022 123.368 120.300 0.076 0.000 2.323 96 Y HA 0.661 5.391 4.550 0.019 -0.168 0.331 96 Y C -2.348 173.601 175.900 0.081 0.000 1.092 96 Y CA -1.671 56.458 58.100 0.048 0.000 1.150 96 Y CB 2.505 40.978 38.460 0.021 0.000 1.200 96 Y HN 0.692 9.052 8.280 0.306 0.103 0.472 97 V N 6.806 126.307 119.914 -0.688 0.000 2.483 97 V HA 0.255 4.097 4.120 -0.462 0.000 0.297 97 V C -1.298 174.287 176.094 -0.848 0.000 1.027 97 V CA -1.275 60.688 62.300 -0.562 0.000 0.855 97 V CB 3.368 35.077 31.823 -0.190 0.000 0.995 97 V HN 0.486 8.375 8.190 -0.503 0.000 0.424 98 G N 4.588 112.966 108.800 -0.704 0.000 2.583 98 G HA2 0.460 4.315 3.960 -0.175 0.000 0.280 98 G HA3 0.460 4.368 3.960 -0.086 0.000 0.280 98 G C -0.572 174.290 174.900 -0.063 0.000 1.376 98 G CA -1.489 43.447 45.100 -0.274 0.000 1.043 98 G HN 0.346 8.329 8.290 -0.512 0.000 0.538 99 G N -2.740 106.075 108.800 0.026 0.000 2.422 99 G HA2 -0.263 3.713 3.960 0.026 0.000 0.607 99 G HA3 -0.263 3.701 3.960 0.006 0.000 0.607 99 G C 0.014 174.935 174.900 0.034 0.000 1.270 99 G CA -0.831 44.282 45.100 0.022 0.000 0.992 99 G HN -0.247 8.087 8.290 0.075 0.000 0.499 100 A N -0.263 122.573 122.820 0.026 0.000 1.873 100 A HA -0.191 4.141 4.320 0.020 0.000 0.218 100 A C 0.816 178.420 177.584 0.033 0.000 1.193 100 A CA 1.993 54.044 52.037 0.024 0.000 0.629 100 A CB 0.031 19.042 19.000 0.018 0.000 0.826 100 A HN 0.162 8.324 8.150 0.020 0.000 0.447 101 E N -0.520 119.705 120.200 0.042 0.000 2.731 101 E HA 0.142 4.533 4.350 0.067 0.000 0.220 101 E C -1.851 174.803 176.600 0.090 0.000 1.087 101 E CA -1.403 55.035 56.400 0.064 0.000 1.020 101 E CB -0.635 29.099 29.700 0.055 0.000 1.339 101 E HN 0.215 8.595 8.360 0.034 0.000 0.444 102 A N 2.625 125.520 122.820 0.124 0.000 2.386 102 A HA 0.280 4.755 4.320 0.064 -0.117 0.248 102 A C -0.902 176.892 177.584 0.350 0.000 1.082 102 A CA 0.007 52.157 52.037 0.188 0.000 0.789 102 A CB 1.205 20.390 19.000 0.308 0.000 1.025 102 A HN -0.011 8.204 8.150 0.107 0.000 0.490 103 R N -3.794 116.903 120.500 0.328 0.000 2.728 103 R HA 0.774 5.644 4.340 0.665 -0.131 0.274 103 R C -2.364 174.058 176.300 0.203 0.000 1.030 103 R CA -1.157 55.172 56.100 0.383 0.000 0.876 103 R CB 3.094 33.553 30.300 0.264 0.000 1.259 103 R HN 0.531 8.880 8.270 0.132 0.000 0.468 104 I N -0.712 119.963 120.570 0.175 0.000 2.447 104 I HA 0.611 5.090 4.170 0.169 -0.208 0.287 104 I C -1.843 174.474 176.117 0.334 0.000 1.023 104 I CA -1.353 60.051 61.300 0.173 0.000 1.083 104 I CB 3.169 41.154 38.000 -0.025 0.000 1.245 104 I HN -0.024 8.355 8.210 0.282 0.000 0.434 105 N N 8.094 126.955 118.700 0.267 0.000 2.408 105 N HA 0.562 5.479 4.740 0.295 0.000 0.280 105 N C -1.010 174.666 175.510 0.276 0.000 1.002 105 N CA -0.117 53.087 53.050 0.257 0.000 0.907 105 N CB 2.822 41.406 38.487 0.162 0.000 1.161 105 N HN 0.338 8.847 8.380 0.215 0.000 0.488 106 T N -0.017 114.740 114.554 0.338 0.000 2.838 106 T HA 0.770 5.393 4.350 0.212 -0.146 0.292 106 T C -1.148 173.707 174.700 0.259 0.000 1.113 106 T CA -2.401 59.886 62.100 0.312 0.000 1.008 106 T CB 3.565 72.717 68.868 0.473 0.000 1.259 106 T HN 0.456 8.920 8.240 0.373 0.000 0.520 107 Q N -0.138 119.753 119.800 0.152 0.000 2.372 107 Q HA 0.699 5.158 4.340 -0.027 -0.135 0.273 107 Q C -1.821 174.149 176.000 -0.051 0.000 1.078 107 Q CA -0.765 55.034 55.803 -0.008 0.000 0.806 107 Q CB 4.985 33.690 28.738 -0.055 0.000 1.332 107 Q HN 0.059 8.407 8.270 0.129 0.000 0.435 108 W N -1.125 120.076 121.300 -0.165 0.000 2.962 108 W HA 0.955 5.500 4.660 -0.437 -0.147 0.341 108 W C -2.973 173.348 176.519 -0.331 0.000 1.155 108 W CA -2.921 54.168 57.345 -0.427 0.000 1.165 108 W CB 3.365 32.271 29.460 -0.924 0.000 1.435 108 W HN 1.153 8.796 8.180 -0.710 0.111 0.546 109 L N 0.035 121.239 121.223 -0.033 0.000 2.349 109 L HA 0.643 5.123 4.340 -0.035 -0.161 0.278 109 L C -1.830 175.069 176.870 0.049 0.000 0.996 109 L CA -1.185 53.648 54.840 -0.012 0.000 0.825 109 L CB 2.716 44.730 42.059 -0.075 0.000 1.243 109 L HN 0.565 8.708 8.230 -0.144 0.000 0.412 110 L N 5.912 127.229 121.223 0.155 0.000 2.294 110 L HA 0.681 5.197 4.340 0.011 -0.169 0.283 110 L C -1.733 175.161 176.870 0.039 0.000 1.015 110 L CA -1.528 53.357 54.840 0.075 0.000 0.831 110 L CB 2.703 44.809 42.059 0.078 0.000 1.217 110 L HN 0.885 9.230 8.230 0.193 0.000 0.420 111 T N 9.646 124.212 114.554 0.021 0.000 2.823 111 T HA 0.648 5.196 4.350 -0.006 -0.202 0.279 111 T C -0.731 173.983 174.700 0.023 0.000 0.998 111 T CA -0.723 61.381 62.100 0.007 0.000 0.994 111 T CB 1.893 70.758 68.868 -0.005 0.000 0.960 111 T HN 0.690 8.942 8.240 0.021 0.000 0.448 112 S N 5.402 121.105 115.700 0.004 0.000 2.593 112 S HA 0.489 5.134 4.470 0.052 -0.143 0.297 112 S C -0.119 174.490 174.600 0.015 0.000 1.112 112 S CA -0.584 57.627 58.200 0.018 0.000 1.043 112 S CB 2.708 65.901 63.200 -0.012 0.000 1.054 112 S HN 0.377 8.676 8.310 -0.018 0.000 0.516 113 G N 2.476 111.303 108.800 0.045 0.000 2.364 113 G HA2 -0.028 3.949 3.960 0.028 0.000 0.267 113 G HA3 -0.028 3.974 3.960 0.070 0.000 0.267 113 G C -0.992 173.915 174.900 0.012 0.000 1.233 113 G CA 0.299 45.423 45.100 0.041 0.000 0.885 113 G HN -0.036 8.302 8.290 0.079 0.000 0.490 114 T N 1.746 116.299 114.554 -0.002 0.000 2.716 114 T HA 0.138 4.474 4.350 -0.023 0.000 0.286 114 T C -0.514 174.184 174.700 -0.003 0.000 1.052 114 T CA -1.823 60.266 62.100 -0.019 0.000 1.024 114 T CB 2.185 71.023 68.868 -0.050 0.000 1.349 114 T HN -0.255 7.987 8.240 0.003 0.000 0.525 115 T N -2.091 112.461 114.554 -0.004 0.000 2.899 115 T HA 0.188 4.546 4.350 0.013 0.000 0.284 115 T C 1.122 175.836 174.700 0.023 0.000 1.004 115 T CA -1.165 60.942 62.100 0.011 0.000 1.043 115 T CB 1.394 70.269 68.868 0.011 0.000 1.013 115 T HN -0.033 8.199 8.240 -0.014 0.000 0.518 116 E N 1.640 121.859 120.200 0.032 0.000 2.171 116 E HA -0.435 3.942 4.350 0.044 0.000 0.197 116 E C 2.334 178.981 176.600 0.077 0.000 0.997 116 E CA 3.145 59.573 56.400 0.046 0.000 0.810 116 E CB -0.491 29.233 29.700 0.039 0.000 0.738 116 E HN 0.521 8.897 8.360 0.027 0.000 0.467 117 A N -1.025 121.840 122.820 0.076 0.000 1.969 117 A HA -0.146 4.253 4.320 0.131 0.000 0.218 117 A C 0.376 178.072 177.584 0.187 0.000 1.169 117 A CA 2.362 54.471 52.037 0.121 0.000 0.635 117 A CB -0.540 18.514 19.000 0.091 0.000 0.810 117 A HN 0.132 8.284 8.150 0.054 0.031 0.445 118 N N -3.854 114.896 118.700 0.082 0.000 2.234 118 N HA 0.172 4.900 4.740 -0.020 0.000 0.227 118 N C 0.441 175.861 175.510 -0.151 0.000 1.151 118 N CA -0.414 52.608 53.050 -0.047 0.000 0.865 118 N CB 0.689 39.115 38.487 -0.102 0.000 1.066 118 N HN -0.376 7.903 8.380 0.047 0.129 0.515 119 A N 1.318 124.138 122.820 0.000 0.000 1.972 119 A HA -0.101 4.191 4.320 -0.047 0.000 0.219 119 A C 1.601 179.179 177.584 -0.009 0.000 1.169 119 A CA 3.050 55.083 52.037 -0.007 0.000 0.635 119 A CB -0.332 18.697 19.000 0.049 0.000 0.810 119 A HN -0.595 7.416 8.150 0.080 0.187 0.446 120 W N -5.477 115.821 121.300 -0.004 0.000 2.424 120 W HA -0.205 4.450 4.660 -0.008 0.000 0.264 120 W C -0.396 176.119 176.519 -0.008 0.000 1.229 120 W CA 0.530 57.871 57.345 -0.007 0.000 1.208 120 W CB -1.121 28.335 29.460 -0.007 0.000 1.127 120 W HN -0.022 8.322 8.180 0.296 0.014 0.588 121 K N -2.136 117.808 120.400 -0.761 0.000 2.758 121 K HA 0.413 4.412 4.320 -0.535 0.000 0.208 121 K C -0.228 176.133 176.600 -0.398 0.000 1.091 121 K CA -0.703 55.107 56.287 -0.795 0.000 1.059 121 K CB -0.165 31.461 32.500 -1.457 0.000 0.801 121 K HN -0.712 6.901 8.250 -0.766 0.178 0.470 122 S N 0.146 115.705 115.700 -0.235 0.000 2.501 122 S HA -0.019 4.359 4.470 -0.153 0.000 0.220 122 S C -0.498 174.049 174.600 -0.088 0.000 0.997 122 S CA 1.792 59.910 58.200 -0.138 0.000 0.919 122 S CB 0.872 64.023 63.200 -0.081 0.000 0.778 122 S HN -0.043 8.013 8.310 -0.189 0.140 0.523 123 T N 4.270 118.776 114.554 -0.080 0.000 2.807 123 T HA 0.685 5.254 4.350 -0.027 -0.235 0.279 123 T C -0.473 174.201 174.700 -0.044 0.000 0.993 123 T CA 0.089 62.162 62.100 -0.045 0.000 0.970 123 T CB 1.904 70.751 68.868 -0.035 0.000 0.950 123 T HN -0.656 7.491 8.240 -0.096 0.035 0.441 124 L N 5.640 126.861 121.223 -0.004 0.000 2.334 124 L HA 0.534 4.847 4.340 -0.047 0.000 0.272 124 L C -1.620 175.205 176.870 -0.075 0.000 1.020 124 L CA -0.796 54.044 54.840 0.000 0.000 0.812 124 L CB 2.725 44.859 42.059 0.126 0.000 1.264 124 L HN 0.580 8.829 8.230 0.031 0.000 0.439 125 V N 0.818 120.568 119.914 -0.273 0.000 2.823 125 V HA 1.018 4.973 4.120 -0.609 -0.200 0.312 125 V C -1.380 174.109 176.094 -1.007 0.000 1.072 125 V CA -2.632 59.331 62.300 -0.561 0.000 0.937 125 V CB 3.556 35.193 31.823 -0.310 0.000 1.013 125 V HN 0.048 8.109 8.190 -0.216 0.000 0.430 126 G N 4.927 112.724 108.800 -1.671 0.000 2.619 126 G HA2 0.264 3.814 3.960 -0.684 0.000 0.305 126 G HA3 0.264 3.109 3.960 -1.859 0.000 0.305 126 G C -3.450 170.760 174.900 -1.150 0.000 1.330 126 G CA 0.314 44.527 45.100 -1.478 0.000 0.789 126 G HN 0.078 7.376 8.290 -1.654 0.000 0.487 127 H N -3.839 114.943 119.070 -0.481 0.000 2.851 127 H HA 0.413 4.987 4.556 -0.099 -0.078 0.372 127 H C -1.842 173.660 175.328 0.290 0.000 1.158 127 H CA -1.807 54.201 56.048 -0.067 0.000 1.159 127 H CB 3.470 33.194 29.762 -0.063 0.000 1.757 127 H HN 0.090 8.008 8.280 -0.603 0.000 0.546 128 D N 1.310 121.987 120.400 0.461 0.000 2.732 128 D HA 0.335 5.234 4.640 0.167 -0.159 0.229 128 D C -1.193 175.209 176.300 0.171 0.000 1.152 128 D CA -0.163 54.000 54.000 0.273 0.000 0.854 128 D CB 4.981 45.926 40.800 0.242 0.000 1.590 128 D HN -0.042 8.633 8.370 0.508 0.000 0.468 129 T N 4.081 118.627 114.554 -0.012 0.000 2.812 129 T HA 0.684 5.368 4.350 0.247 -0.186 0.282 129 T C -1.105 173.560 174.700 -0.058 0.000 0.990 129 T CA -0.261 61.896 62.100 0.095 0.000 0.960 129 T CB 1.910 70.862 68.868 0.140 0.000 0.948 129 T HN 0.809 9.384 8.240 -0.076 -0.381 0.438 130 F N 6.908 127.041 119.950 0.304 0.000 2.443 130 F HA 0.849 5.821 4.527 0.359 -0.230 0.335 130 F C -0.186 175.888 175.800 0.457 0.000 1.104 130 F CA -1.543 56.669 58.000 0.354 0.000 1.013 130 F CB 3.155 42.338 39.000 0.304 0.000 1.136 130 F HN 0.751 9.368 8.300 0.529 0.000 0.470 131 T N -2.514 112.435 114.554 0.658 0.000 2.907 131 T HA 0.587 5.343 4.350 0.676 0.000 0.290 131 T C 0.459 175.404 174.700 0.409 0.000 1.066 131 T CA -2.260 60.164 62.100 0.539 0.000 1.012 131 T CB 3.351 72.396 68.868 0.296 0.000 1.184 131 T HN 0.772 9.367 8.240 0.591 0.000 0.522 132 K N 0.943 121.381 120.400 0.063 0.000 2.418 132 K HA 0.043 4.243 4.320 -0.462 -0.158 0.195 132 K C -0.320 176.313 176.600 0.054 0.000 1.035 132 K CA 2.327 58.475 56.287 -0.232 0.000 1.003 132 K CB 0.378 32.623 32.500 -0.425 0.000 0.793 132 K HN 0.551 8.861 8.250 0.100 0.000 0.494 133 V N -1.148 118.819 119.914 0.088 0.000 2.850 133 V HA 0.179 4.260 4.120 -0.065 0.000 0.315 133 V C -1.684 174.379 176.094 -0.051 0.000 1.064 133 V CA -1.761 60.532 62.300 -0.012 0.000 0.979 133 V CB 3.063 34.878 31.823 -0.013 0.000 1.039 133 V HN -0.820 7.374 8.190 0.115 0.065 0.452 134 K N 1.681 121.877 120.400 -0.339 0.000 2.307 134 K HA 0.473 4.700 4.320 -0.155 0.000 0.263 134 K C -2.222 174.268 176.600 -0.182 0.000 0.973 134 K CA -3.292 52.758 56.287 -0.396 0.000 0.846 134 K CB 0.602 32.524 32.500 -0.963 0.000 1.100 134 K HN -0.047 7.987 8.250 -0.360 0.000 0.438 135 P HA 0.000 4.553 4.420 0.074 -0.089 0.216 135 P CA 0.000 63.116 63.100 0.026 0.000 0.800 135 P CB 0.000 31.725 31.700 0.042 0.000 0.726