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 2rtf_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 4.419 4.320 0.166 0.000 0.244 13 A C 0.000 177.723 177.584 0.232 0.000 1.274 13 A CA 0.000 52.137 52.037 0.167 0.000 0.836 13 A CB 0.000 19.073 19.000 0.121 0.000 0.831 14 E N -0.673 119.629 120.200 0.171 0.000 2.569 14 E HA -0.160 4.166 4.350 -0.040 0.000 0.258 14 E C -0.356 176.250 176.600 0.011 0.000 1.390 14 E CA 0.477 56.908 56.400 0.051 0.000 1.049 14 E CB 0.279 30.057 29.700 0.130 0.000 1.009 14 E HN 0.209 8.667 8.360 0.164 0.000 0.580 15 A N -0.517 122.215 122.820 -0.148 0.000 3.570 15 A HA -0.153 4.127 4.320 -0.067 0.000 0.192 15 A C -0.247 177.248 177.584 -0.148 0.000 1.297 15 A CA 0.170 52.154 52.037 -0.088 0.000 1.173 15 A CB -0.943 18.082 19.000 0.042 0.000 0.812 15 A HN 0.164 8.134 8.150 -0.301 0.000 0.391 16 G N 0.595 109.371 108.800 -0.041 0.000 3.455 16 G HA2 0.197 4.125 3.960 -0.053 0.000 0.250 16 G HA3 0.197 4.216 3.960 0.097 0.000 0.250 16 G C 0.108 174.993 174.900 -0.025 0.000 1.071 16 G CA 0.020 45.116 45.100 -0.007 0.000 1.812 16 G HN 0.320 8.672 8.290 0.103 0.000 0.643 17 I N 1.404 121.794 120.570 -0.301 0.000 2.585 17 I HA -0.185 3.945 4.170 -0.066 0.000 0.254 17 I C -0.110 175.983 176.117 -0.041 0.000 1.129 17 I CA 1.555 62.671 61.300 -0.306 0.000 1.455 17 I CB 0.593 38.170 38.000 -0.705 0.000 1.111 17 I HN -0.117 7.788 8.210 -0.359 0.089 0.433 18 T N 1.336 115.795 114.554 -0.159 0.000 2.934 18 T HA -0.326 4.082 4.350 -0.200 -0.178 0.306 18 T C -0.113 174.517 174.700 -0.117 0.000 1.042 18 T CA 3.301 65.311 62.100 -0.151 0.000 1.145 18 T CB 0.097 68.873 68.868 -0.154 0.000 0.982 18 T HN -0.613 7.496 8.240 -0.218 0.000 0.544 19 G N 4.183 112.882 108.800 -0.169 0.000 2.340 19 G HA2 -0.172 3.647 3.960 -0.236 0.000 0.282 19 G HA3 -0.172 3.565 3.960 -0.372 0.000 0.282 19 G C -3.230 171.479 174.900 -0.317 0.000 1.312 19 G CA 0.118 45.055 45.100 -0.271 0.000 0.942 19 G HN -0.032 8.138 8.290 -0.199 0.000 0.495 20 T N 2.051 116.350 114.554 -0.426 0.000 2.792 20 T HA 0.738 5.043 4.350 -0.358 -0.170 0.280 20 T C -1.054 173.315 174.700 -0.550 0.000 0.990 20 T CA 0.537 62.384 62.100 -0.421 0.000 0.960 20 T CB 1.312 69.965 68.868 -0.359 0.000 0.939 20 T HN 0.021 7.985 8.240 -0.459 0.000 0.439 21 W N 5.575 126.588 121.300 -0.477 0.000 2.820 21 W HA 0.442 5.200 4.660 -0.051 -0.129 0.350 21 W C -1.648 174.701 176.519 -0.283 0.000 1.116 21 W CA -1.372 55.859 57.345 -0.190 0.000 1.146 21 W CB 3.521 32.999 29.460 0.029 0.000 1.433 21 W HN 0.970 8.936 8.180 -0.174 0.110 0.561 22 Y N -3.284 117.325 120.300 0.516 0.000 2.524 22 Y HA 0.925 5.909 4.550 0.334 -0.233 0.347 22 Y C -0.951 175.153 175.900 0.340 0.000 1.005 22 Y CA -1.827 56.487 58.100 0.356 0.000 1.025 22 Y CB 3.843 42.406 38.460 0.171 0.000 1.275 22 Y HN 1.055 9.751 8.280 0.692 0.000 0.460 23 N N 0.029 118.891 118.700 0.270 0.000 2.619 23 N HA 0.642 5.502 4.740 -0.085 -0.171 0.294 23 N C 1.928 177.447 175.510 0.015 0.000 1.279 23 N CA -2.878 50.109 53.050 -0.105 0.000 0.867 23 N CB 1.970 40.056 38.487 -0.669 0.000 1.329 23 N HN 0.044 8.601 8.380 0.296 0.000 0.557 24 Q N -0.504 119.283 119.800 -0.022 0.000 2.443 24 Q HA -0.156 4.209 4.340 0.041 0.000 0.213 24 Q C 0.218 176.236 176.000 0.031 0.000 0.982 24 Q CA 2.171 57.989 55.803 0.025 0.000 0.894 24 Q CB -0.934 27.822 28.738 0.030 0.000 0.947 24 Q HN 0.316 8.535 8.270 -0.084 0.000 0.480 25 L N -2.896 118.348 121.223 0.034 0.000 2.585 25 L HA 0.247 4.608 4.340 0.035 0.000 0.226 25 L C 0.706 177.614 176.870 0.063 0.000 1.113 25 L CA -0.406 54.461 54.840 0.045 0.000 0.876 25 L CB 0.544 42.633 42.059 0.050 0.000 1.072 25 L HN -0.566 7.835 8.230 0.020 -0.159 0.468 26 G N -1.593 107.260 108.800 0.088 0.000 2.132 26 G HA2 -0.365 3.676 3.960 0.134 0.000 0.234 26 G HA3 -0.365 3.644 3.960 0.081 0.000 0.234 26 G C -0.462 174.538 174.900 0.165 0.000 0.989 26 G CA 0.036 45.206 45.100 0.118 0.000 0.676 26 G HN -0.050 8.175 8.290 0.086 0.117 0.522 27 S N 0.889 116.686 115.700 0.162 0.000 2.617 27 S HA -0.012 4.575 4.470 0.109 -0.052 0.269 27 S C -0.924 173.738 174.600 0.104 0.000 1.292 27 S CA 1.723 59.996 58.200 0.121 0.000 1.010 27 S CB 1.741 65.053 63.200 0.187 0.000 0.944 27 S HN -0.155 8.538 8.310 0.145 -0.295 0.536 28 T N 4.681 119.187 114.554 -0.080 0.000 2.797 28 T HA 0.567 4.971 4.350 -0.184 -0.164 0.279 28 T C -1.648 172.845 174.700 -0.344 0.000 0.991 28 T CA -0.118 61.877 62.100 -0.175 0.000 0.979 28 T CB 1.469 70.280 68.868 -0.095 0.000 0.943 28 T HN 0.415 8.579 8.240 -0.127 0.000 0.444 29 F N 9.038 128.716 119.950 -0.453 0.000 2.445 29 F HA 0.604 4.942 4.527 -0.523 -0.125 0.348 29 F C -2.942 172.668 175.800 -0.317 0.000 1.125 29 F CA -2.992 54.719 58.000 -0.481 0.000 0.983 29 F CB 2.920 41.560 39.000 -0.600 0.000 1.198 29 F HN 0.851 9.064 8.300 -0.145 0.000 0.436 30 I N 8.971 129.321 120.570 -0.366 0.000 2.354 30 I HA 0.547 4.658 4.170 -0.413 -0.189 0.286 30 I C -2.204 173.607 176.117 -0.510 0.000 1.007 30 I CA -0.917 60.143 61.300 -0.399 0.000 1.167 30 I CB 1.392 39.254 38.000 -0.232 0.000 1.320 30 I HN 0.627 8.727 8.210 -0.184 0.000 0.458 31 V N 8.588 128.111 119.914 -0.652 0.000 3.001 31 V HA 0.875 4.906 4.120 -0.435 -0.172 0.314 31 V C -2.049 173.836 176.094 -0.350 0.000 1.099 31 V CA -3.222 58.729 62.300 -0.581 0.000 0.989 31 V CB 4.937 36.140 31.823 -1.033 0.000 1.040 31 V HN 0.619 8.449 8.190 -0.600 0.000 0.434 32 T N 6.963 121.361 114.554 -0.260 0.000 2.841 32 T HA 0.252 4.493 4.350 -0.182 0.000 0.285 32 T C -2.272 172.334 174.700 -0.156 0.000 0.991 32 T CA -0.987 61.007 62.100 -0.177 0.000 0.966 32 T CB 1.880 70.677 68.868 -0.119 0.000 0.962 32 T HN 0.236 8.327 8.240 -0.248 0.000 0.438 33 A N 6.540 129.261 122.820 -0.165 0.000 2.304 33 A HA 0.803 5.259 4.320 -0.047 -0.165 0.323 33 A C -1.025 176.566 177.584 0.012 0.000 1.195 33 A CA -2.085 49.874 52.037 -0.130 0.000 0.826 33 A CB 2.063 20.801 19.000 -0.436 0.000 1.184 33 A HN 0.563 8.607 8.150 -0.177 0.000 0.496 34 G N -0.271 108.613 108.800 0.140 0.000 2.437 34 G HA2 0.130 4.118 3.960 0.046 0.000 0.319 34 G HA3 0.130 4.134 3.960 0.073 0.000 0.319 34 G C -0.254 174.739 174.900 0.155 0.000 1.158 34 G CA -1.381 43.777 45.100 0.097 0.000 0.899 34 G HN 0.285 8.604 8.290 0.230 0.108 0.502 35 A N -0.886 121.986 122.820 0.087 0.000 2.178 35 A HA 0.012 4.413 4.320 0.135 0.000 0.218 35 A C 0.126 177.730 177.584 0.033 0.000 1.157 35 A CA 1.831 53.918 52.037 0.083 0.000 0.689 35 A CB 0.174 19.198 19.000 0.041 0.000 0.787 35 A HN 0.339 8.520 8.150 0.052 0.000 0.465 36 D N -5.050 115.347 120.400 -0.006 0.000 2.363 36 D HA -0.091 4.508 4.640 -0.069 0.000 0.214 36 D C -0.568 175.618 176.300 -0.191 0.000 1.093 36 D CA -0.265 53.692 54.000 -0.072 0.000 0.837 36 D CB 0.697 41.471 40.800 -0.043 0.000 0.948 36 D HN -0.443 7.883 8.370 0.017 0.054 0.507 37 G N -2.237 106.357 108.800 -0.344 0.000 2.168 37 G HA2 -0.341 2.527 3.960 -1.923 0.000 0.197 37 G HA3 -0.341 3.291 3.960 -0.546 0.000 0.197 37 G C -1.837 172.886 174.900 -0.295 0.000 0.997 37 G CA -0.117 44.527 45.100 -0.760 0.000 0.658 37 G HN -0.517 7.610 8.290 -0.179 0.056 0.513 38 A N -0.227 122.593 122.820 0.000 0.000 2.282 38 A HA 0.565 5.045 4.320 0.067 -0.120 0.319 38 A C -1.804 175.898 177.584 0.197 0.000 1.121 38 A CA -1.658 50.435 52.037 0.093 0.000 0.836 38 A CB 2.646 21.675 19.000 0.049 0.000 1.146 38 A HN -0.699 7.466 8.150 0.024 0.000 0.494 39 L N 0.594 121.897 121.223 0.135 0.000 2.410 39 L HA 0.992 5.560 4.340 0.024 -0.214 0.270 39 L C -0.244 176.638 176.870 0.020 0.000 0.983 39 L CA -1.396 53.484 54.840 0.067 0.000 0.822 39 L CB 3.471 45.579 42.059 0.082 0.000 1.285 39 L HN -0.116 8.181 8.230 0.112 0.000 0.409 40 T N -1.868 112.663 114.554 -0.038 0.000 2.883 40 T HA 0.762 5.242 4.350 -0.007 -0.134 0.296 40 T C -0.718 173.928 174.700 -0.091 0.000 1.117 40 T CA -2.365 59.713 62.100 -0.036 0.000 1.006 40 T CB 3.509 72.362 68.868 -0.025 0.000 1.191 40 T HN 0.325 8.520 8.240 -0.076 0.000 0.508 41 G N -1.335 107.425 108.800 -0.066 0.000 2.351 41 G HA2 0.110 4.012 3.960 -0.097 0.000 0.279 41 G HA3 0.110 4.153 3.960 -0.163 -0.180 0.279 41 G C -2.517 172.369 174.900 -0.024 0.000 1.297 41 G CA 0.785 45.830 45.100 -0.092 0.000 0.886 41 G HN -0.409 7.863 8.290 -0.030 0.000 0.493 42 T N -2.300 112.247 114.554 -0.012 0.000 2.906 42 T HA 1.003 5.594 4.350 0.102 -0.179 0.295 42 T C -2.524 172.271 174.700 0.158 0.000 1.075 42 T CA -2.154 59.990 62.100 0.073 0.000 1.005 42 T CB 3.797 72.689 68.868 0.041 0.000 1.136 42 T HN 0.116 8.313 8.240 -0.071 0.000 0.498 43 Y N 0.586 120.958 120.300 0.120 0.000 2.492 43 Y HA 0.647 5.480 4.550 0.166 -0.183 0.346 43 Y C -2.636 173.453 175.900 0.315 0.000 0.997 43 Y CA -1.513 56.698 58.100 0.184 0.000 1.025 43 Y CB 4.574 43.110 38.460 0.127 0.000 1.263 43 Y HN 0.587 9.058 8.280 0.317 0.000 0.454 44 E N 6.886 127.200 120.200 0.191 0.000 2.241 44 E HA 0.502 5.306 4.350 0.547 -0.126 0.263 44 E C -2.402 174.361 176.600 0.271 0.000 0.882 44 E CA -1.506 55.084 56.400 0.315 0.000 0.769 44 E CB 4.133 33.921 29.700 0.146 0.000 1.185 44 E HN 0.290 8.485 8.360 -0.276 0.000 0.415 45 S N 7.262 123.227 115.700 0.442 0.000 2.541 45 S HA 0.216 4.905 4.470 0.365 0.000 0.283 45 S C -0.148 174.544 174.600 0.153 0.000 1.196 45 S CA -1.235 57.160 58.200 0.326 0.000 1.062 45 S CB 1.508 64.824 63.200 0.194 0.000 1.009 45 S HN 0.701 9.332 8.310 0.535 0.000 0.502 46 A N 6.643 129.529 122.820 0.110 0.000 2.132 46 A HA 0.084 4.443 4.320 0.065 0.000 0.213 46 A C -0.314 177.281 177.584 0.019 0.000 1.154 46 A CA 0.902 52.977 52.037 0.063 0.000 0.753 46 A CB 0.458 19.495 19.000 0.063 0.000 0.826 46 A HN 0.537 8.770 8.150 0.138 0.000 0.469 47 V N -5.930 113.976 119.914 -0.015 0.000 3.074 47 V HA 0.542 4.632 4.120 -0.050 0.000 0.314 47 V C -0.212 175.788 176.094 -0.156 0.000 1.117 47 V CA -2.099 60.160 62.300 -0.069 0.000 1.014 47 V CB 1.750 33.531 31.823 -0.069 0.000 1.057 47 V HN -0.417 7.728 8.190 -0.001 0.045 0.438 48 G N 0.798 109.503 108.800 -0.158 0.000 2.685 48 G HA2 -0.305 3.541 3.960 -0.189 0.000 0.387 48 G HA3 -0.305 3.444 3.960 -0.351 0.000 0.387 48 G C -1.414 173.375 174.900 -0.185 0.000 1.324 48 G CA -0.585 44.379 45.100 -0.228 0.000 0.878 48 G HN 0.331 8.554 8.290 -0.112 0.000 0.527 49 N N 2.506 121.080 118.700 -0.209 0.000 2.895 49 N HA -0.013 4.689 4.740 -0.063 0.000 0.277 49 N C -1.765 173.679 175.510 -0.110 0.000 1.185 49 N CA -0.605 52.375 53.050 -0.117 0.000 1.106 49 N CB -1.390 37.038 38.487 -0.099 0.000 1.422 49 N HN 0.066 8.287 8.380 -0.265 0.000 0.521 50 A N 1.812 124.604 122.820 -0.047 0.000 2.606 50 A HA 0.416 4.909 4.320 0.289 0.000 0.293 50 A C -2.509 175.205 177.584 0.217 0.000 1.082 50 A CA -0.847 51.263 52.037 0.121 0.000 0.685 50 A CB 2.861 21.799 19.000 -0.104 0.000 1.284 50 A HN -0.082 8.002 8.150 -0.045 0.039 0.408 51 E N -0.040 120.393 120.200 0.389 0.000 2.422 51 E HA 0.296 4.724 4.350 0.129 0.000 0.289 51 E C -1.389 175.245 176.600 0.057 0.000 0.985 51 E CA -0.243 56.247 56.400 0.151 0.000 0.812 51 E CB 3.226 32.926 29.700 -0.001 0.000 1.226 51 E HN 0.270 9.067 8.360 0.728 0.000 0.419 52 S N 0.322 116.001 115.700 -0.036 0.000 3.683 52 S HA -0.434 3.977 4.470 -0.098 0.000 0.636 52 S C -1.519 173.102 174.600 0.034 0.000 2.235 52 S CA 1.314 59.442 58.200 -0.120 0.000 2.445 52 S CB 0.417 63.354 63.200 -0.438 0.000 0.330 52 S HN 0.303 8.609 8.310 -0.006 0.000 1.763 53 R N -1.263 119.215 120.500 -0.037 0.000 2.500 53 R HA 0.312 4.971 4.340 0.236 -0.177 0.277 53 R C -0.778 175.391 176.300 -0.218 0.000 1.026 53 R CA -0.036 56.083 56.100 0.031 0.000 1.058 53 R CB 1.377 31.701 30.300 0.040 0.000 1.078 53 R HN -0.090 8.149 8.270 -0.052 0.000 0.509 54 Y N -2.201 118.186 120.300 0.145 0.000 2.545 54 Y HA 0.190 4.783 4.550 0.072 0.000 0.348 54 Y C -0.758 175.162 175.900 0.032 0.000 1.002 54 Y CA -1.150 56.992 58.100 0.071 0.000 1.039 54 Y CB 3.223 41.674 38.460 -0.015 0.000 1.271 54 Y HN 0.241 8.750 8.280 0.381 0.000 0.467 55 V N 1.440 121.433 119.914 0.132 0.000 2.649 55 V HA 0.030 4.317 4.120 0.067 -0.127 0.292 55 V C -0.554 175.577 176.094 0.062 0.000 1.055 55 V CA 0.990 63.333 62.300 0.072 0.000 1.023 55 V CB 0.360 32.207 31.823 0.040 0.000 0.992 55 V HN 0.722 8.990 8.190 0.130 0.000 0.480 56 L N 1.257 122.520 121.223 0.065 0.000 2.371 56 L HA 1.121 5.702 4.340 0.090 -0.187 0.262 56 L C -1.458 175.460 176.870 0.081 0.000 1.006 56 L CA -1.638 53.257 54.840 0.092 0.000 0.818 56 L CB 4.331 46.458 42.059 0.113 0.000 1.354 56 L HN 0.001 8.262 8.230 0.053 0.000 0.415 57 T N 0.202 114.830 114.554 0.124 0.000 2.923 57 T HA 0.603 5.162 4.350 0.078 -0.162 0.311 57 T C -1.521 173.285 174.700 0.176 0.000 1.183 57 T CA -1.202 60.962 62.100 0.106 0.000 1.020 57 T CB 2.222 71.131 68.868 0.069 0.000 1.165 57 T HN -0.199 8.145 8.240 0.174 0.000 0.482 58 G N 2.641 111.542 108.800 0.169 0.000 2.634 58 G HA2 0.695 4.774 3.960 0.198 0.000 0.309 58 G HA3 0.695 4.976 3.960 0.320 -0.128 0.309 58 G C -2.819 172.181 174.900 0.167 0.000 1.299 58 G CA 0.540 45.772 45.100 0.219 0.000 0.798 58 G HN 0.295 8.660 8.290 0.124 0.000 0.490 59 R N -3.479 117.134 120.500 0.188 0.000 2.739 59 R HA 1.107 5.722 4.340 0.127 -0.199 0.271 59 R C -1.785 174.641 176.300 0.211 0.000 1.010 59 R CA -2.018 54.164 56.100 0.137 0.000 0.897 59 R CB 4.882 35.213 30.300 0.052 0.000 1.236 59 R HN 0.070 8.476 8.270 0.227 0.000 0.466 60 Y N -2.965 117.364 120.300 0.049 0.000 2.677 60 Y HA 0.612 5.327 4.550 0.071 -0.123 0.334 60 Y C -2.121 173.801 175.900 0.036 0.000 1.154 60 Y CA -2.453 55.676 58.100 0.049 0.000 1.070 60 Y CB 2.358 40.831 38.460 0.022 0.000 1.294 60 Y HN 0.334 8.516 8.280 -0.162 0.000 0.475 61 D N 0.057 120.515 120.400 0.096 0.000 2.316 61 D HA 0.196 4.768 4.640 -0.114 0.000 0.245 61 D C 0.190 176.484 176.300 -0.011 0.000 1.171 61 D CA -0.987 53.005 54.000 -0.014 0.000 0.856 61 D CB 1.335 42.184 40.800 0.082 0.000 1.090 61 D HN 0.096 8.639 8.370 0.289 0.000 0.476 62 S N 3.136 118.698 115.700 -0.230 0.000 2.603 62 S HA -0.138 4.575 4.470 0.243 -0.097 0.220 62 S C -0.868 173.764 174.600 0.053 0.000 0.967 62 S CA 0.613 58.774 58.200 -0.064 0.000 0.920 62 S CB 0.144 63.211 63.200 -0.222 0.000 0.773 62 S HN 0.109 8.245 8.310 -0.290 0.000 0.529 63 A N 1.544 124.385 122.820 0.035 0.000 3.355 63 A HA 0.417 4.773 4.320 0.060 0.000 0.290 63 A C -3.019 174.600 177.584 0.059 0.000 0.973 63 A CA -2.561 49.504 52.037 0.046 0.000 0.933 63 A CB 0.272 19.282 19.000 0.018 0.000 1.138 63 A HN -0.636 7.559 8.150 0.010 -0.040 0.490 64 P HA -0.077 4.573 4.420 0.085 -0.180 0.272 64 P C -1.429 175.913 177.300 0.069 0.000 1.243 64 P CA -0.150 63.005 63.100 0.092 0.000 0.803 64 P CB 1.011 32.788 31.700 0.127 0.000 0.974 65 A N -2.093 120.765 122.820 0.062 0.000 2.371 65 A HA 0.093 4.439 4.320 0.043 0.000 0.257 65 A C 1.307 178.921 177.584 0.050 0.000 1.089 65 A CA -0.830 51.236 52.037 0.049 0.000 0.794 65 A CB 1.190 20.215 19.000 0.042 0.000 1.029 65 A HN -0.004 8.187 8.150 0.067 0.000 0.488 66 T N -0.634 113.945 114.554 0.042 0.000 3.820 66 T HA -0.056 4.347 4.350 0.046 -0.026 0.224 66 T C -1.048 173.673 174.700 0.035 0.000 0.869 66 T CA -0.639 61.485 62.100 0.040 0.000 0.932 66 T CB -1.451 67.437 68.868 0.034 0.000 1.259 66 T HN 0.257 8.628 8.240 0.037 -0.108 0.676 67 D N -0.931 119.491 120.400 0.038 0.000 2.732 67 D HA 0.015 4.525 4.640 0.029 0.147 0.292 67 D C -0.621 175.700 176.300 0.035 0.000 1.135 67 D CA -1.684 52.335 54.000 0.032 0.000 1.071 67 D CB 1.992 42.810 40.800 0.029 0.000 1.457 67 D HN -0.256 9.152 8.370 0.044 -1.013 0.547 68 G N -2.004 106.814 108.800 0.030 0.000 3.101 68 G HA2 -0.048 3.932 3.960 0.033 0.000 0.272 68 G HA3 -0.048 3.927 3.960 0.025 0.000 0.272 68 G C -0.949 173.970 174.900 0.032 0.000 0.801 68 G CA 0.438 45.556 45.100 0.030 0.000 1.978 68 G HN -0.032 8.274 8.290 0.026 0.000 0.591 69 S N 2.423 118.148 115.700 0.042 0.000 2.671 69 S HA 0.155 4.648 4.470 0.038 0.000 0.299 69 S C -0.393 174.244 174.600 0.060 0.000 1.116 69 S CA -1.471 56.757 58.200 0.047 0.000 0.912 69 S CB 3.755 66.984 63.200 0.049 0.000 1.130 69 S HN -0.424 7.870 8.310 0.048 0.044 0.501 70 G N -0.467 108.372 108.800 0.065 0.000 2.547 70 G HA2 0.227 4.318 3.960 0.078 0.000 0.291 70 G HA3 0.227 4.383 3.960 0.080 -0.148 0.291 70 G C -0.953 174.026 174.900 0.133 0.000 1.211 70 G CA -0.536 44.617 45.100 0.089 0.000 0.950 70 G HN -0.139 8.257 8.290 0.057 -0.072 0.504 71 T N 3.598 118.270 114.554 0.197 0.000 2.749 71 T HA 0.126 4.585 4.350 0.182 0.000 0.287 71 T C -0.993 173.833 174.700 0.210 0.000 0.970 71 T CA 0.348 62.582 62.100 0.223 0.000 0.980 71 T CB 1.009 70.057 68.868 0.300 0.000 0.924 71 T HN -0.033 8.345 8.240 0.229 0.000 0.456 72 A N 7.727 130.650 122.820 0.172 0.000 2.371 72 A HA 0.618 5.217 4.320 0.157 -0.185 0.257 72 A C -1.454 176.248 177.584 0.196 0.000 1.089 72 A CA -0.640 51.491 52.037 0.158 0.000 0.794 72 A CB 1.287 20.354 19.000 0.111 0.000 1.029 72 A HN 0.632 8.873 8.150 0.151 0.000 0.488 73 L N -5.215 116.128 121.223 0.199 0.000 2.892 73 L HA 0.986 5.589 4.340 0.231 -0.124 0.269 73 L C -1.238 175.769 176.870 0.229 0.000 1.058 73 L CA -0.755 54.231 54.840 0.243 0.000 0.923 73 L CB 3.060 45.290 42.059 0.286 0.000 1.518 73 L HN 0.152 8.489 8.230 0.178 0.000 0.402 74 G N -3.929 105.036 108.800 0.275 0.000 2.601 74 G HA2 0.736 4.922 3.960 0.136 0.000 0.291 74 G HA3 0.736 4.767 3.960 0.118 0.000 0.291 74 G C -3.265 171.846 174.900 0.352 0.000 1.456 74 G CA 0.771 45.997 45.100 0.208 0.000 0.804 74 G HN -0.006 8.469 8.290 0.308 0.000 0.499 75 W N -3.443 117.918 121.300 0.100 0.000 3.066 75 W HA 0.706 5.504 4.660 0.061 -0.102 0.330 75 W C -3.160 173.440 176.519 0.134 0.000 1.253 75 W CA -1.451 55.936 57.345 0.069 0.000 1.187 75 W CB 2.135 31.586 29.460 -0.015 0.000 1.434 75 W HN 0.482 8.586 8.180 -0.126 0.000 0.572 76 T N 1.270 115.984 114.554 0.266 0.000 2.893 76 T HA 0.847 5.430 4.350 0.075 -0.188 0.291 76 T C -1.574 173.206 174.700 0.133 0.000 1.028 76 T CA -0.552 61.628 62.100 0.133 0.000 0.995 76 T CB 3.193 72.090 68.868 0.049 0.000 1.051 76 T HN 0.524 8.962 8.240 0.331 0.000 0.470 77 V N 3.728 123.621 119.914 -0.035 0.000 2.623 77 V HA 0.351 4.502 4.120 -0.198 -0.150 0.304 77 V C -2.285 173.463 176.094 -0.576 0.000 1.054 77 V CA -1.297 60.801 62.300 -0.337 0.000 0.882 77 V CB 3.713 35.120 31.823 -0.694 0.000 1.002 77 V HN 0.336 8.488 8.190 -0.064 0.000 0.424 78 A N 5.150 127.717 122.820 -0.422 0.000 2.276 78 A HA 0.547 4.825 4.320 -0.257 -0.112 0.316 78 A C -0.041 177.334 177.584 -0.348 0.000 1.229 78 A CA -1.703 50.168 52.037 -0.276 0.000 0.851 78 A CB 1.578 20.531 19.000 -0.078 0.000 1.165 78 A HN 0.685 8.667 8.150 -0.281 0.000 0.513 79 W N 5.344 126.615 121.300 -0.050 0.000 1.564 79 W HA -0.107 4.345 4.660 -0.345 0.000 0.448 79 W C -1.347 175.240 176.519 0.114 0.000 0.601 79 W CA -1.176 56.090 57.345 -0.132 0.000 2.326 79 W CB -0.963 28.340 29.460 -0.262 0.000 1.355 79 W HN 0.658 8.805 8.180 -0.056 0.000 0.382 80 K N 0.988 121.607 120.400 0.364 0.000 2.443 80 K HA 0.745 5.455 4.320 0.289 -0.216 0.252 80 K C -1.757 175.008 176.600 0.275 0.000 0.933 80 K CA -1.250 55.206 56.287 0.282 0.000 0.792 80 K CB 3.177 35.751 32.500 0.124 0.000 1.185 80 K HN -0.212 8.125 8.250 0.288 0.086 0.425 81 N N 4.890 123.686 118.700 0.159 0.000 3.344 81 N HA 0.206 4.932 4.740 -0.024 0.000 0.296 81 N C -0.905 174.575 175.510 -0.049 0.000 1.571 81 N CA -0.838 52.193 53.050 -0.031 0.000 0.844 81 N CB 0.984 39.267 38.487 -0.339 0.000 1.718 81 N HN 0.800 9.288 8.380 0.180 0.000 0.589 82 N N -1.483 117.122 118.700 -0.158 0.000 2.571 82 N HA 0.028 4.664 4.740 -0.173 0.000 0.189 82 N C -0.423 174.839 175.510 -0.413 0.000 1.154 82 N CA 1.732 54.607 53.050 -0.292 0.000 0.907 82 N CB -0.512 37.728 38.487 -0.412 0.000 0.977 82 N HN 0.106 8.387 8.380 -0.164 0.000 0.449 83 Y N -1.682 118.602 120.300 -0.028 0.000 2.506 83 Y HA 0.067 4.620 4.550 0.004 0.000 0.287 83 Y C -0.106 175.816 175.900 0.037 0.000 1.147 83 Y CA 1.756 59.857 58.100 0.002 0.000 1.241 83 Y CB 1.887 40.345 38.460 -0.003 0.000 1.279 83 Y HN -0.172 8.368 8.280 0.015 -0.251 0.527 84 R N -3.342 117.302 120.500 0.240 0.000 2.808 84 R HA 0.280 4.697 4.340 0.129 0.000 0.272 84 R C -2.562 173.844 176.300 0.176 0.000 0.995 84 R CA -1.297 54.917 56.100 0.191 0.000 0.917 84 R CB 4.162 34.599 30.300 0.229 0.000 1.217 84 R HN 0.126 8.964 8.270 0.262 -0.411 0.471 85 N N 0.353 119.089 118.700 0.060 0.000 2.549 85 N HA 0.348 5.276 4.740 0.029 -0.170 0.281 85 N C -1.262 174.096 175.510 -0.254 0.000 1.084 85 N CA -0.045 52.954 53.050 -0.084 0.000 0.862 85 N CB 1.052 39.431 38.487 -0.180 0.000 1.333 85 N HN 0.342 8.743 8.380 0.034 0.000 0.523 86 A N 2.641 125.387 122.820 -0.123 0.000 2.308 86 A HA 0.112 4.379 4.320 -0.089 0.000 0.217 86 A C 0.142 177.689 177.584 -0.061 0.000 1.216 86 A CA -0.138 51.843 52.037 -0.094 0.000 0.864 86 A CB 0.797 19.782 19.000 -0.026 0.000 0.902 86 A HN 0.705 8.874 8.150 0.032 0.000 0.499 87 H N -3.691 115.439 119.070 0.100 0.000 2.748 87 H HA -0.292 4.310 4.556 0.076 0.000 0.322 87 H C -1.960 173.409 175.328 0.069 0.000 1.208 87 H CA 0.857 56.948 56.048 0.072 0.000 1.151 87 H CB -2.661 27.125 29.762 0.041 0.000 1.505 87 H HN -0.384 7.834 8.280 -0.375 -0.163 0.429 88 S N -4.669 111.143 115.700 0.187 0.000 2.615 88 S HA 0.884 5.550 4.470 0.129 -0.119 0.269 88 S C -2.392 172.357 174.600 0.249 0.000 1.161 88 S CA -0.643 57.666 58.200 0.183 0.000 0.817 88 S CB 4.041 67.320 63.200 0.131 0.000 1.131 88 S HN -0.353 8.065 8.310 0.181 0.000 0.467 89 A N -2.007 120.930 122.820 0.194 0.000 2.572 89 A HA 0.783 5.204 4.320 -0.062 -0.139 0.295 89 A C -2.324 175.290 177.584 0.050 0.000 1.072 89 A CA -0.298 51.774 52.037 0.058 0.000 0.691 89 A CB 3.790 22.779 19.000 -0.019 0.000 1.291 89 A HN 0.549 8.783 8.150 0.139 0.000 0.404 90 T N 2.515 117.027 114.554 -0.070 0.000 2.876 90 T HA 1.071 5.508 4.350 -0.203 -0.209 0.289 90 T C -0.792 173.684 174.700 -0.373 0.000 1.014 90 T CA -1.187 60.751 62.100 -0.270 0.000 0.986 90 T CB 2.889 71.427 68.868 -0.550 0.000 1.021 90 T HN 0.777 8.894 8.240 -0.205 0.000 0.458 91 T N 1.038 115.356 114.554 -0.395 0.000 2.876 91 T HA 0.806 5.244 4.350 -0.168 -0.189 0.289 91 T C -1.486 172.988 174.700 -0.378 0.000 1.014 91 T CA -1.942 60.001 62.100 -0.261 0.000 0.986 91 T CB 2.799 71.588 68.868 -0.130 0.000 1.021 91 T HN 0.368 8.393 8.240 -0.358 0.000 0.458 92 W N 3.814 124.744 121.300 -0.616 0.000 2.587 92 W HA 0.423 5.074 4.660 -0.268 -0.151 0.324 92 W C -1.544 174.684 176.519 -0.484 0.000 1.040 92 W CA -1.370 55.589 57.345 -0.643 0.000 1.222 92 W CB 3.694 32.297 29.460 -1.429 0.000 1.381 92 W HN 0.786 8.798 8.180 -0.280 0.000 0.483 93 S N 2.207 117.886 115.700 -0.035 0.000 2.561 93 S HA 0.795 5.420 4.470 0.023 -0.141 0.303 93 S C -0.986 173.657 174.600 0.073 0.000 1.110 93 S CA -1.306 56.903 58.200 0.014 0.000 1.034 93 S CB 1.546 64.748 63.200 0.004 0.000 1.010 93 S HN 0.383 8.696 8.310 0.005 0.000 0.482 94 G N 3.869 112.737 108.800 0.112 0.000 2.450 94 G HA2 0.522 4.549 3.960 0.111 0.000 0.273 94 G HA3 0.522 4.748 3.960 0.173 -0.162 0.273 94 G C -3.444 171.549 174.900 0.155 0.000 1.221 94 G CA 0.893 46.077 45.100 0.139 0.000 0.900 94 G HN 0.617 8.981 8.290 0.123 0.000 0.483 95 Q N -3.229 116.669 119.800 0.163 0.000 2.416 95 Q HA 0.893 5.521 4.340 0.193 -0.172 0.281 95 Q C -2.539 173.573 176.000 0.187 0.000 1.067 95 Q CA -2.001 53.904 55.803 0.170 0.000 0.809 95 Q CB 4.459 33.273 28.738 0.126 0.000 1.418 95 Q HN -0.143 8.225 8.270 0.164 0.000 0.411 96 Y N 2.376 122.718 120.300 0.070 0.000 2.361 96 Y HA 0.823 5.579 4.550 0.035 -0.185 0.332 96 Y C -2.372 173.576 175.900 0.080 0.000 1.101 96 Y CA -1.943 56.183 58.100 0.045 0.000 1.137 96 Y CB 2.951 41.404 38.460 -0.012 0.000 1.207 96 Y HN 0.506 8.967 8.280 0.302 0.000 0.463 97 V N 5.375 124.862 119.914 -0.712 0.000 2.577 97 V HA 0.277 4.179 4.120 -0.363 0.000 0.303 97 V C -1.337 174.261 176.094 -0.827 0.000 1.042 97 V CA -1.167 60.819 62.300 -0.522 0.000 0.872 97 V CB 2.959 34.672 31.823 -0.183 0.000 0.998 97 V HN 0.651 8.436 8.190 -0.676 0.000 0.423 98 G N 4.344 112.789 108.800 -0.591 0.000 2.642 98 G HA2 0.570 4.397 3.960 -0.222 0.000 0.291 98 G HA3 0.570 4.548 3.960 0.030 0.000 0.291 98 G C -0.694 174.172 174.900 -0.056 0.000 1.345 98 G CA -1.663 43.301 45.100 -0.226 0.000 1.043 98 G HN 0.332 8.412 8.290 -0.351 0.000 0.528 99 G N -2.159 106.655 108.800 0.024 0.000 2.318 99 G HA2 -0.218 3.760 3.960 0.029 0.000 0.367 99 G HA3 -0.218 3.746 3.960 0.006 0.000 0.367 99 G C -0.871 174.043 174.900 0.023 0.000 1.260 99 G CA -0.674 44.438 45.100 0.020 0.000 1.055 99 G HN -0.161 8.170 8.290 0.069 0.000 0.484 100 A N -0.258 122.572 122.820 0.017 0.000 1.873 100 A HA -0.142 4.186 4.320 0.013 0.000 0.218 100 A C 0.152 177.747 177.584 0.017 0.000 1.193 100 A CA 1.867 53.913 52.037 0.015 0.000 0.629 100 A CB 0.195 19.203 19.000 0.013 0.000 0.826 100 A HN 0.191 8.350 8.150 0.015 0.000 0.447 101 E N -1.162 119.052 120.200 0.024 0.000 2.102 101 E HA 0.069 4.440 4.350 0.035 0.000 0.263 101 E C -1.984 174.649 176.600 0.054 0.000 0.894 101 E CA -1.032 55.391 56.400 0.039 0.000 0.746 101 E CB -0.364 29.361 29.700 0.043 0.000 1.129 101 E HN -0.231 8.142 8.360 0.020 0.000 0.416 102 A N 5.646 128.516 122.820 0.083 0.000 2.327 102 A HA 0.468 4.948 4.320 0.006 -0.156 0.283 102 A C -0.709 177.060 177.584 0.309 0.000 1.127 102 A CA -0.674 51.445 52.037 0.137 0.000 0.810 102 A CB 1.481 20.642 19.000 0.267 0.000 1.066 102 A HN 0.394 8.582 8.150 0.064 0.000 0.492 103 R N -0.820 119.814 120.500 0.224 0.000 2.740 103 R HA 0.894 5.739 4.340 0.523 -0.192 0.273 103 R C -1.616 174.779 176.300 0.158 0.000 0.998 103 R CA -1.346 54.931 56.100 0.296 0.000 0.900 103 R CB 5.022 35.429 30.300 0.177 0.000 1.223 103 R HN 0.599 8.862 8.270 -0.013 0.000 0.466 104 I N 1.096 121.789 120.570 0.205 0.000 2.448 104 I HA 0.490 4.945 4.170 0.135 -0.205 0.281 104 I C -1.790 174.516 176.117 0.315 0.000 1.027 104 I CA -1.185 60.210 61.300 0.159 0.000 1.111 104 I CB 2.138 40.110 38.000 -0.047 0.000 1.236 104 I HN 0.209 8.622 8.210 0.339 0.000 0.452 105 N N 9.797 128.642 118.700 0.242 0.000 2.437 105 N HA 0.438 5.336 4.740 0.264 0.000 0.259 105 N C -0.790 174.872 175.510 0.254 0.000 0.983 105 N CA 0.103 53.293 53.050 0.234 0.000 0.937 105 N CB 1.987 40.563 38.487 0.148 0.000 1.122 105 N HN 0.133 8.625 8.380 0.187 0.000 0.499 106 T N 0.433 115.180 114.554 0.322 0.000 2.888 106 T HA 0.677 5.293 4.350 0.216 -0.136 0.288 106 T C -1.090 173.763 174.700 0.254 0.000 1.063 106 T CA -2.491 59.792 62.100 0.304 0.000 1.010 106 T CB 3.352 72.491 68.868 0.452 0.000 1.214 106 T HN 0.647 9.104 8.240 0.362 0.000 0.533 107 Q N -0.520 119.373 119.800 0.155 0.000 2.347 107 Q HA 0.706 5.188 4.340 -0.051 -0.172 0.271 107 Q C -1.510 174.463 176.000 -0.044 0.000 1.064 107 Q CA -0.807 54.990 55.803 -0.011 0.000 0.800 107 Q CB 4.599 33.307 28.738 -0.051 0.000 1.304 107 Q HN -0.045 8.308 8.270 0.139 0.000 0.438 108 W N -0.578 120.607 121.300 -0.193 0.000 2.902 108 W HA 1.007 5.563 4.660 -0.426 -0.152 0.346 108 W C -2.793 173.528 176.519 -0.330 0.000 1.139 108 W CA -3.087 53.999 57.345 -0.431 0.000 1.139 108 W CB 3.321 32.238 29.460 -0.906 0.000 1.439 108 W HN 1.032 8.672 8.180 -0.717 0.110 0.558 109 L N -0.618 120.614 121.223 0.016 0.000 2.381 109 L HA 0.755 5.273 4.340 -0.030 -0.197 0.274 109 L C -1.827 175.083 176.870 0.066 0.000 0.988 109 L CA -1.186 53.657 54.840 0.005 0.000 0.824 109 L CB 3.033 45.054 42.059 -0.063 0.000 1.263 109 L HN 0.270 8.448 8.230 -0.087 0.000 0.410 110 L N 5.311 126.623 121.223 0.148 0.000 2.319 110 L HA 0.684 5.171 4.340 -0.023 -0.161 0.281 110 L C -1.827 175.055 176.870 0.020 0.000 1.005 110 L CA -1.553 53.318 54.840 0.052 0.000 0.828 110 L CB 3.056 45.147 42.059 0.053 0.000 1.227 110 L HN 0.945 9.170 8.230 0.170 0.107 0.415 111 T N 9.432 123.990 114.554 0.006 0.000 2.779 111 T HA 0.685 5.246 4.350 -0.016 -0.220 0.280 111 T C -0.651 174.058 174.700 0.014 0.000 0.987 111 T CA -0.952 61.147 62.100 -0.002 0.000 0.966 111 T CB 1.833 70.698 68.868 -0.006 0.000 0.933 111 T HN 0.556 8.802 8.240 0.010 0.000 0.442 112 S N 6.067 121.765 115.700 -0.004 0.000 2.593 112 S HA 0.542 5.182 4.470 0.052 -0.138 0.297 112 S C -0.158 174.449 174.600 0.012 0.000 1.112 112 S CA -1.331 56.879 58.200 0.016 0.000 1.043 112 S CB 1.903 65.096 63.200 -0.011 0.000 1.054 112 S HN 0.191 8.485 8.310 -0.027 0.000 0.516 113 G N 2.109 110.931 108.800 0.038 0.000 2.355 113 G HA2 0.075 4.037 3.960 0.003 0.000 0.276 113 G HA3 0.075 4.043 3.960 0.013 0.000 0.276 113 G C -0.778 174.109 174.900 -0.022 0.000 1.198 113 G CA 0.090 45.195 45.100 0.008 0.000 0.876 113 G HN 0.233 8.573 8.290 0.083 0.000 0.478 114 T N 1.402 115.937 114.554 -0.032 0.000 2.858 114 T HA 0.158 4.480 4.350 -0.046 0.000 0.285 114 T C -0.727 173.956 174.700 -0.029 0.000 1.052 114 T CA -1.891 60.183 62.100 -0.042 0.000 1.009 114 T CB 2.454 71.284 68.868 -0.064 0.000 1.241 114 T HN -0.192 8.032 8.240 -0.026 0.000 0.542 115 T N -3.294 111.246 114.554 -0.023 0.000 2.902 115 T HA 0.143 4.487 4.350 -0.010 0.000 0.280 115 T C 1.173 175.879 174.700 0.009 0.000 0.992 115 T CA -1.449 60.647 62.100 -0.007 0.000 1.015 115 T CB 1.379 70.246 68.868 -0.002 0.000 1.044 115 T HN -0.118 8.106 8.240 -0.027 0.000 0.520 116 E N 1.105 121.317 120.200 0.019 0.000 2.130 116 E HA -0.430 3.939 4.350 0.033 0.000 0.196 116 E C 2.440 179.083 176.600 0.071 0.000 0.998 116 E CA 3.711 60.133 56.400 0.037 0.000 0.806 116 E CB -0.702 29.017 29.700 0.031 0.000 0.738 116 E HN 0.536 8.904 8.360 0.014 0.000 0.459 117 A N -0.713 122.150 122.820 0.071 0.000 1.940 117 A HA -0.194 4.201 4.320 0.126 0.000 0.219 117 A C 0.675 178.376 177.584 0.196 0.000 1.176 117 A CA 2.688 54.795 52.037 0.117 0.000 0.631 117 A CB -0.575 18.475 19.000 0.084 0.000 0.814 117 A HN 0.245 8.397 8.150 0.048 0.026 0.446 118 N N -3.918 114.835 118.700 0.088 0.000 2.235 118 N HA 0.111 4.836 4.740 -0.025 0.000 0.209 118 N C 0.556 175.980 175.510 -0.144 0.000 1.122 118 N CA -0.190 52.835 53.050 -0.041 0.000 0.845 118 N CB 0.482 38.916 38.487 -0.088 0.000 1.004 118 N HN -0.569 7.713 8.380 0.048 0.126 0.499 119 A N 0.852 123.672 122.820 0.001 0.000 2.067 119 A HA -0.056 4.229 4.320 -0.058 0.000 0.219 119 A C 1.546 179.127 177.584 -0.005 0.000 1.158 119 A CA 2.545 54.575 52.037 -0.012 0.000 0.661 119 A CB -0.398 18.627 19.000 0.043 0.000 0.801 119 A HN -0.405 7.592 8.150 0.080 0.201 0.452 120 W N -5.055 116.241 121.300 -0.008 0.000 2.465 120 W HA -0.192 4.461 4.660 -0.011 0.000 0.268 120 W C -0.375 176.138 176.519 -0.011 0.000 1.242 120 W CA 0.338 57.677 57.345 -0.010 0.000 1.248 120 W CB -0.818 28.636 29.460 -0.010 0.000 1.118 120 W HN -0.129 8.190 8.180 0.283 0.030 0.587 121 K N -1.585 118.334 120.400 -0.803 0.000 3.010 121 K HA 0.409 4.441 4.320 -0.479 0.000 0.211 121 K C -0.152 176.207 176.600 -0.402 0.000 1.146 121 K CA -0.496 55.339 56.287 -0.753 0.000 1.070 121 K CB -0.738 30.947 32.500 -1.359 0.000 0.908 121 K HN -0.764 6.868 8.250 -0.971 0.036 0.463 122 S N -1.198 114.358 115.700 -0.240 0.000 2.503 122 S HA 0.001 4.377 4.470 -0.158 0.000 0.217 122 S C -0.503 174.039 174.600 -0.095 0.000 0.999 122 S CA 0.715 58.827 58.200 -0.146 0.000 0.914 122 S CB 0.969 64.114 63.200 -0.092 0.000 0.782 122 S HN -0.279 7.856 8.310 -0.196 0.058 0.520 123 T N 4.577 119.078 114.554 -0.089 0.000 2.791 123 T HA 0.620 5.192 4.350 -0.037 -0.244 0.288 123 T C -0.595 174.073 174.700 -0.054 0.000 0.999 123 T CA -0.051 62.016 62.100 -0.055 0.000 0.952 123 T CB 1.471 70.313 68.868 -0.044 0.000 0.938 123 T HN -0.691 7.448 8.240 -0.107 0.037 0.444 124 L N 8.342 129.556 121.223 -0.015 0.000 2.379 124 L HA 0.340 4.641 4.340 -0.064 0.000 0.269 124 L C -1.545 175.257 176.870 -0.114 0.000 1.084 124 L CA -0.598 54.234 54.840 -0.013 0.000 0.802 124 L CB 1.540 43.681 42.059 0.136 0.000 1.175 124 L HN 0.713 8.953 8.230 0.016 0.000 0.448 125 V N 0.600 120.303 119.914 -0.352 0.000 2.876 125 V HA 0.904 4.808 4.120 -0.700 -0.204 0.312 125 V C -1.095 174.316 176.094 -1.138 0.000 1.085 125 V CA -2.496 59.412 62.300 -0.653 0.000 0.945 125 V CB 3.506 35.117 31.823 -0.354 0.000 1.017 125 V HN -0.085 7.932 8.190 -0.288 0.000 0.428 126 G N 4.568 112.287 108.800 -1.800 0.000 2.619 126 G HA2 0.281 3.776 3.960 -0.774 0.000 0.305 126 G HA3 0.281 3.085 3.960 -1.927 0.000 0.305 126 G C -3.355 170.855 174.900 -1.151 0.000 1.330 126 G CA 0.278 44.447 45.100 -1.552 0.000 0.789 126 G HN -0.074 7.151 8.290 -1.775 0.000 0.487 127 H N -3.930 114.872 119.070 -0.447 0.000 2.894 127 H HA 0.492 5.104 4.556 -0.064 -0.095 0.367 127 H C -1.721 173.755 175.328 0.246 0.000 1.144 127 H CA -1.667 54.342 56.048 -0.065 0.000 1.180 127 H CB 3.443 33.170 29.762 -0.059 0.000 1.758 127 H HN 0.061 7.861 8.280 -0.800 0.000 0.541 128 D N 1.855 122.501 120.400 0.410 0.000 2.671 128 D HA 0.424 5.294 4.640 0.132 -0.151 0.232 128 D C -1.375 175.013 176.300 0.146 0.000 1.114 128 D CA -0.429 53.708 54.000 0.229 0.000 0.858 128 D CB 4.708 45.621 40.800 0.188 0.000 1.544 128 D HN -0.000 8.652 8.370 0.471 0.000 0.471 129 T N 3.900 118.448 114.554 -0.009 0.000 2.824 129 T HA 0.776 5.456 4.350 0.241 -0.186 0.282 129 T C -1.069 173.624 174.700 -0.011 0.000 0.993 129 T CA -0.430 61.734 62.100 0.108 0.000 0.967 129 T CB 1.921 70.875 68.868 0.144 0.000 0.960 129 T HN 0.543 9.078 8.240 -0.073 -0.339 0.441 130 F N 6.166 126.288 119.950 0.287 0.000 2.492 130 F HA 0.925 5.903 4.527 0.378 -0.224 0.327 130 F C -0.295 175.823 175.800 0.530 0.000 1.079 130 F CA -1.781 56.452 58.000 0.388 0.000 0.967 130 F CB 3.711 42.931 39.000 0.368 0.000 1.169 130 F HN 0.795 9.406 8.300 0.519 0.000 0.472 131 T N -3.878 111.127 114.554 0.750 0.000 2.841 131 T HA 0.556 5.445 4.350 0.667 -0.139 0.296 131 T C -0.012 174.919 174.700 0.386 0.000 1.166 131 T CA -1.879 60.552 62.100 0.552 0.000 1.007 131 T CB 3.476 72.522 68.868 0.297 0.000 1.253 131 T HN 0.590 9.244 8.240 0.692 0.000 0.511 132 K N 1.308 121.707 120.400 -0.002 0.000 2.410 132 K HA 0.259 4.640 4.320 -0.138 -0.144 0.200 132 K C -1.085 175.564 176.600 0.083 0.000 1.023 132 K CA 0.533 56.726 56.287 -0.157 0.000 1.149 132 K CB 0.387 32.599 32.500 -0.480 0.000 0.859 132 K HN 0.610 8.839 8.250 -0.035 0.000 0.514 133 V N 0.000 119.991 119.914 0.128 0.000 2.409 133 V HA 0.000 4.122 4.120 0.003 0.000 0.244 133 V CA 0.000 62.325 62.300 0.042 0.000 1.235 133 V CB 0.000 31.842 31.823 0.031 0.000 1.184 133 V HN 0.000 8.190 8.190 0.167 0.100 0.556