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 1vwk_1_B 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 4.399 4.320 0.132 0.000 0.244 13 A C 0.000 177.541 177.584 -0.071 0.000 1.274 13 A CA 0.000 52.080 52.037 0.072 0.000 0.836 13 A CB 0.000 19.043 19.000 0.071 0.000 0.831 14 E N 4.200 124.392 120.200 -0.013 0.000 2.086 14 E HA -0.466 3.621 4.350 -0.438 0.000 0.200 14 E C 1.562 178.037 176.600 -0.208 0.000 1.012 14 E CA 3.105 59.404 56.400 -0.169 0.000 0.812 14 E CB -0.815 28.887 29.700 0.003 0.000 0.743 14 E HN 0.670 9.094 8.360 0.107 0.000 0.453 15 A N -0.611 122.141 122.820 -0.113 0.000 1.884 15 A HA -0.333 3.926 4.320 -0.102 0.000 0.219 15 A C 2.494 180.001 177.584 -0.129 0.000 1.197 15 A CA 3.180 55.157 52.037 -0.100 0.000 0.637 15 A CB -1.141 17.831 19.000 -0.048 0.000 0.827 15 A HN 0.089 8.202 8.150 -0.061 0.000 0.450 16 G N -2.870 105.851 108.800 -0.132 0.000 2.469 16 G HA2 -0.279 3.692 3.960 0.019 0.000 0.220 16 G HA3 -0.279 3.629 3.960 -0.088 0.000 0.220 16 G C 0.939 175.677 174.900 -0.270 0.000 1.136 16 G CA 1.672 46.699 45.100 -0.122 0.000 0.759 16 G HN 0.018 8.248 8.290 -0.101 0.000 0.562 17 I N 0.584 120.847 120.570 -0.511 0.000 2.406 17 I HA -0.164 3.913 4.170 -0.156 0.000 0.249 17 I C 0.112 176.180 176.117 -0.082 0.000 1.122 17 I CA 1.884 62.960 61.300 -0.374 0.000 1.431 17 I CB 0.396 37.996 38.000 -0.666 0.000 1.087 17 I HN -0.931 6.854 8.210 -0.535 0.103 0.424 18 T N 1.553 115.991 114.554 -0.194 0.000 2.946 18 T HA -0.374 4.028 4.350 -0.211 -0.179 0.311 18 T C -0.003 174.628 174.700 -0.115 0.000 1.063 18 T CA 3.528 65.529 62.100 -0.166 0.000 1.139 18 T CB 0.113 68.880 68.868 -0.168 0.000 0.994 18 T HN -0.323 7.690 8.240 -0.258 0.072 0.547 19 G N 4.963 113.671 108.800 -0.153 0.000 2.293 19 G HA2 -0.187 3.550 3.960 -0.208 0.000 0.282 19 G HA3 -0.187 3.704 3.960 -0.291 -0.105 0.282 19 G C -2.861 171.889 174.900 -0.249 0.000 1.299 19 G CA 0.040 45.005 45.100 -0.224 0.000 1.018 19 G HN 0.472 8.648 8.290 -0.191 0.000 0.478 20 T N 2.672 117.008 114.554 -0.363 0.000 2.823 20 T HA 0.917 5.281 4.350 -0.272 -0.177 0.279 20 T C -1.114 173.252 174.700 -0.557 0.000 0.998 20 T CA 0.505 62.389 62.100 -0.360 0.000 0.994 20 T CB 2.145 70.835 68.868 -0.298 0.000 0.960 20 T HN 0.281 8.162 8.240 -0.400 0.118 0.448 21 W N 4.155 125.168 121.300 -0.479 0.000 2.962 21 W HA 0.658 5.338 4.660 -0.246 -0.168 0.341 21 W C -1.819 174.384 176.519 -0.527 0.000 1.155 21 W CA -1.299 55.865 57.345 -0.302 0.000 1.165 21 W CB 3.901 33.408 29.460 0.078 0.000 1.435 21 W HN 0.940 9.029 8.180 -0.153 0.000 0.546 22 Y N -2.778 117.814 120.300 0.487 0.000 2.545 22 Y HA 0.892 5.825 4.550 0.289 -0.210 0.348 22 Y C -0.911 175.127 175.900 0.230 0.000 1.002 22 Y CA -1.887 56.391 58.100 0.297 0.000 1.039 22 Y CB 3.847 42.393 38.460 0.143 0.000 1.271 22 Y HN 0.684 9.181 8.280 0.361 0.000 0.467 23 N N 0.063 118.871 118.700 0.180 0.000 2.741 23 N HA 0.676 5.497 4.740 -0.179 -0.188 0.310 23 N C 2.014 177.524 175.510 -0.000 0.000 1.295 23 N CA -2.766 50.173 53.050 -0.186 0.000 0.893 23 N CB 1.826 39.880 38.487 -0.721 0.000 1.247 23 N HN -0.168 8.367 8.380 0.260 0.000 0.596 24 Q N -1.236 118.551 119.800 -0.022 0.000 2.439 24 Q HA -0.142 4.226 4.340 0.047 0.000 0.211 24 Q C 0.297 176.320 176.000 0.037 0.000 0.978 24 Q CA 2.287 58.108 55.803 0.031 0.000 0.897 24 Q CB -0.899 27.864 28.738 0.042 0.000 0.956 24 Q HN 0.307 8.529 8.270 -0.080 0.000 0.483 25 L N -3.509 117.739 121.223 0.041 0.000 2.529 25 L HA 0.123 4.486 4.340 0.039 0.000 0.223 25 L C 0.784 177.686 176.870 0.053 0.000 1.113 25 L CA -0.160 54.710 54.840 0.049 0.000 0.861 25 L CB 0.617 42.714 42.059 0.064 0.000 1.012 25 L HN -0.585 7.853 8.230 0.030 -0.190 0.461 26 G N -2.251 106.589 108.800 0.067 0.000 2.148 26 G HA2 -0.272 3.705 3.960 0.028 0.000 0.203 26 G HA3 -0.272 3.700 3.960 0.019 0.000 0.203 26 G C 0.273 175.245 174.900 0.119 0.000 0.993 26 G CA -0.210 44.922 45.100 0.054 0.000 0.661 26 G HN -0.440 7.872 8.290 0.075 0.023 0.518 27 S N 2.079 117.883 115.700 0.174 0.000 2.603 27 S HA 0.274 4.907 4.470 0.167 -0.062 0.268 27 S C -0.688 174.056 174.600 0.239 0.000 1.317 27 S CA 0.558 58.866 58.200 0.181 0.000 1.012 27 S CB 1.168 64.506 63.200 0.231 0.000 0.926 27 S HN -0.397 8.273 8.310 0.159 -0.265 0.539 28 T N 3.913 118.522 114.554 0.091 0.000 2.797 28 T HA 0.535 5.156 4.350 0.194 -0.155 0.279 28 T C -1.637 172.927 174.700 -0.226 0.000 0.991 28 T CA 0.155 62.310 62.100 0.092 0.000 0.979 28 T CB 1.810 70.795 68.868 0.195 0.000 0.943 28 T HN 0.505 8.630 8.240 -0.011 0.109 0.444 29 F N 8.828 128.555 119.950 -0.371 0.000 2.507 29 F HA 0.683 5.030 4.527 -0.525 -0.134 0.328 29 F C -3.098 172.532 175.800 -0.284 0.000 1.136 29 F CA -2.475 55.251 58.000 -0.457 0.000 0.930 29 F CB 3.624 42.289 39.000 -0.560 0.000 1.166 29 F HN 0.874 9.118 8.300 -0.094 0.000 0.436 30 I N 8.101 128.342 120.570 -0.549 0.000 2.410 30 I HA 0.580 4.672 4.170 -0.424 -0.176 0.286 30 I C -2.352 173.366 176.117 -0.665 0.000 1.009 30 I CA -1.124 59.894 61.300 -0.471 0.000 1.111 30 I CB 2.552 40.402 38.000 -0.250 0.000 1.262 30 I HN 0.896 8.845 8.210 -0.435 0.000 0.443 31 V N 8.780 128.268 119.914 -0.710 0.000 2.962 31 V HA 0.781 4.721 4.120 -0.571 -0.162 0.313 31 V C -2.367 173.491 176.094 -0.392 0.000 1.099 31 V CA -2.858 59.039 62.300 -0.672 0.000 0.971 31 V CB 5.375 36.530 31.823 -1.114 0.000 1.028 31 V HN 0.963 8.819 8.190 -0.556 0.000 0.430 32 T N 9.241 123.608 114.554 -0.310 0.000 2.840 32 T HA 0.272 4.493 4.350 -0.214 0.000 0.287 32 T C -2.102 172.473 174.700 -0.209 0.000 0.991 32 T CA -0.739 61.231 62.100 -0.217 0.000 0.964 32 T CB 1.641 70.419 68.868 -0.148 0.000 0.954 32 T HN 0.324 8.377 8.240 -0.311 0.000 0.438 33 A N 7.545 130.223 122.820 -0.237 0.000 2.274 33 A HA 0.753 5.117 4.320 -0.208 -0.168 0.309 33 A C -0.814 176.744 177.584 -0.044 0.000 1.226 33 A CA -1.878 49.999 52.037 -0.267 0.000 0.853 33 A CB 1.384 19.994 19.000 -0.650 0.000 1.146 33 A HN 0.408 8.417 8.150 -0.236 0.000 0.518 34 G N 0.970 109.833 108.800 0.106 0.000 2.437 34 G HA2 0.284 4.269 3.960 0.042 0.000 0.319 34 G HA3 0.284 4.285 3.960 0.069 0.000 0.319 34 G C -0.057 174.941 174.900 0.163 0.000 1.158 34 G CA -1.489 43.667 45.100 0.094 0.000 0.899 34 G HN 0.575 8.858 8.290 0.177 0.113 0.502 35 A N 0.747 123.620 122.820 0.088 0.000 2.024 35 A HA -0.270 4.112 4.320 0.103 0.000 0.220 35 A C 0.397 177.992 177.584 0.018 0.000 1.164 35 A CA 2.443 54.520 52.037 0.067 0.000 0.643 35 A CB -0.240 18.779 19.000 0.031 0.000 0.806 35 A HN 0.516 8.699 8.150 0.054 0.000 0.451 36 D N -7.344 113.062 120.400 0.010 0.000 2.323 36 D HA -0.174 4.439 4.640 -0.046 0.000 0.239 36 D C 0.334 176.574 176.300 -0.099 0.000 1.129 36 D CA -0.945 53.034 54.000 -0.034 0.000 0.865 36 D CB -1.179 39.613 40.800 -0.012 0.000 0.913 36 D HN -0.286 8.063 8.370 0.034 0.041 0.517 37 G N -1.945 106.735 108.800 -0.200 0.000 2.179 37 G HA2 -0.488 2.644 3.960 -1.380 0.000 0.260 37 G HA3 -0.488 3.237 3.960 -0.392 0.000 0.260 37 G C -1.384 173.477 174.900 -0.066 0.000 0.977 37 G CA 0.248 45.050 45.100 -0.497 0.000 0.641 37 G HN -0.214 7.928 8.290 -0.117 0.078 0.533 38 A N -0.405 122.490 122.820 0.125 0.000 2.293 38 A HA 0.549 5.071 4.320 0.128 -0.125 0.302 38 A C -2.005 175.707 177.584 0.214 0.000 1.119 38 A CA -1.372 50.757 52.037 0.153 0.000 0.823 38 A CB 2.571 21.617 19.000 0.076 0.000 1.097 38 A HN -0.500 7.880 8.150 0.107 -0.166 0.491 39 L N 1.697 123.000 121.223 0.135 0.000 2.381 39 L HA 0.923 5.429 4.340 -0.038 -0.189 0.274 39 L C -0.988 175.876 176.870 -0.009 0.000 0.988 39 L CA -0.701 54.158 54.840 0.032 0.000 0.824 39 L CB 4.291 46.400 42.059 0.083 0.000 1.263 39 L HN 0.064 8.369 8.230 0.125 0.000 0.410 40 T N 5.902 120.409 114.554 -0.078 0.000 2.900 40 T HA 0.797 5.288 4.350 -0.033 -0.160 0.303 40 T C -1.231 173.381 174.700 -0.146 0.000 1.142 40 T CA -1.254 60.804 62.100 -0.070 0.000 1.007 40 T CB 3.532 72.372 68.868 -0.047 0.000 1.156 40 T HN 0.126 8.290 8.240 -0.126 0.000 0.490 41 G N 0.859 109.586 108.800 -0.121 0.000 2.367 41 G HA2 0.253 4.121 3.960 -0.154 0.000 0.272 41 G HA3 0.253 4.248 3.960 -0.288 -0.208 0.272 41 G C -2.771 172.080 174.900 -0.082 0.000 1.271 41 G CA 0.974 45.973 45.100 -0.168 0.000 0.893 41 G HN -0.313 7.937 8.290 -0.065 0.000 0.485 42 T N -1.577 112.923 114.554 -0.091 0.000 2.900 42 T HA 0.937 5.539 4.350 0.091 -0.198 0.295 42 T C -2.369 172.391 174.700 0.100 0.000 1.044 42 T CA -2.024 60.096 62.100 0.032 0.000 0.995 42 T CB 3.540 72.418 68.868 0.018 0.000 1.072 42 T HN 0.160 8.289 8.240 -0.184 0.000 0.473 43 Y N 3.603 123.982 120.300 0.131 0.000 2.393 43 Y HA 0.592 5.437 4.550 0.217 -0.166 0.341 43 Y C -2.369 173.735 175.900 0.340 0.000 0.988 43 Y CA -1.814 56.424 58.100 0.231 0.000 1.078 43 Y CB 3.763 42.350 38.460 0.212 0.000 1.203 43 Y HN 0.774 9.263 8.280 0.348 0.000 0.453 44 E N 6.226 126.518 120.200 0.153 0.000 2.266 44 E HA 0.810 5.682 4.350 0.448 -0.253 0.268 44 E C -0.605 176.184 176.600 0.314 0.000 0.879 44 E CA -2.592 53.983 56.400 0.292 0.000 0.762 44 E CB 4.469 34.262 29.700 0.155 0.000 1.199 44 E HN 0.983 9.072 8.360 -0.275 0.106 0.422 45 S N 2.616 118.554 115.700 0.398 0.000 2.584 45 S HA -0.178 4.510 4.470 0.363 0.000 0.270 45 S C -0.206 174.504 174.600 0.184 0.000 1.346 45 S CA 0.262 58.646 58.200 0.308 0.000 1.018 45 S CB 0.945 64.306 63.200 0.269 0.000 0.899 45 S HN -0.155 8.417 8.310 0.436 0.000 0.542 46 A N 5.179 128.085 122.820 0.144 0.000 2.513 46 A HA -0.222 4.313 4.320 0.095 -0.158 0.274 46 A C -0.306 177.312 177.584 0.057 0.000 1.115 46 A CA 0.657 52.748 52.037 0.090 0.000 0.792 46 A CB -0.671 18.372 19.000 0.071 0.000 1.053 46 A HN 0.371 8.611 8.150 0.150 0.000 0.515 47 V N 1.698 121.636 119.914 0.040 0.000 1.880 47 V HA -0.391 3.734 4.120 0.007 0.000 0.263 47 V C 0.547 176.660 176.094 0.032 0.000 0.812 47 V CA 1.077 63.388 62.300 0.017 0.000 2.918 47 V CB -0.616 31.207 31.823 0.001 0.000 1.136 47 V HN 0.042 8.256 8.190 0.041 0.000 0.243 48 G N -1.159 107.651 108.800 0.017 0.000 2.270 48 G HA2 -0.291 3.674 3.960 0.008 0.000 0.224 48 G HA3 -0.291 3.690 3.960 0.034 0.000 0.224 48 G C -0.940 173.962 174.900 0.003 0.000 1.079 48 G CA -0.333 44.777 45.100 0.017 0.000 0.807 48 G HN 0.407 8.701 8.290 0.006 0.000 0.492 49 N N -1.982 116.712 118.700 -0.010 0.000 5.925 49 N HA -0.351 4.372 4.740 -0.029 0.000 0.361 49 N C 0.462 175.952 175.510 -0.034 0.000 0.922 49 N CA 1.063 54.094 53.050 -0.031 0.000 1.177 49 N CB 0.035 38.487 38.487 -0.058 0.000 0.806 49 N HN -0.116 8.259 8.380 -0.008 0.000 0.456 50 A N -0.337 122.443 122.820 -0.065 0.000 1.878 50 A HA -0.081 4.219 4.320 -0.033 0.000 0.213 50 A C 0.960 178.476 177.584 -0.114 0.000 1.192 50 A CA 1.678 53.673 52.037 -0.071 0.000 0.619 50 A CB 0.230 19.185 19.000 -0.074 0.000 0.837 50 A HN 0.228 8.330 8.150 -0.079 0.000 0.446 51 E N -3.299 116.754 120.200 -0.245 0.000 2.441 51 E HA -0.151 4.035 4.350 -0.273 0.000 0.210 51 E C -0.818 175.660 176.600 -0.203 0.000 1.306 51 E CA 0.520 56.678 56.400 -0.402 0.000 1.307 51 E CB -2.091 26.872 29.700 -1.229 0.000 1.297 51 E HN 0.447 8.648 8.360 -0.266 0.000 0.440 52 S N -1.087 114.567 115.700 -0.077 0.000 2.651 52 S HA 0.188 4.693 4.470 0.058 0.000 0.246 52 S C -1.254 173.411 174.600 0.108 0.000 1.039 52 S CA -0.399 57.841 58.200 0.066 0.000 1.013 52 S CB 0.940 64.229 63.200 0.149 0.000 0.861 52 S HN -0.171 7.977 8.310 -0.057 0.128 0.485 53 R N 0.873 121.324 120.500 -0.082 0.000 2.346 53 R HA 0.529 5.204 4.340 0.225 -0.200 0.311 53 R C -1.169 175.025 176.300 -0.178 0.000 0.983 53 R CA -0.675 55.440 56.100 0.024 0.000 0.880 53 R CB 2.211 32.525 30.300 0.022 0.000 1.100 53 R HN -0.689 7.405 8.270 -0.138 0.093 0.453 54 Y N 1.265 121.688 120.300 0.206 0.000 2.536 54 Y HA 0.197 4.820 4.550 0.123 0.000 0.347 54 Y C -0.918 175.028 175.900 0.076 0.000 1.000 54 Y CA -1.447 56.734 58.100 0.135 0.000 1.051 54 Y CB 3.170 41.696 38.460 0.109 0.000 1.259 54 Y HN 0.611 9.173 8.280 0.470 0.000 0.468 55 V N 1.602 121.620 119.914 0.174 0.000 2.649 55 V HA 0.028 4.328 4.120 0.083 -0.131 0.292 55 V C -0.550 175.596 176.094 0.086 0.000 1.055 55 V CA 1.222 63.579 62.300 0.096 0.000 1.023 55 V CB 0.380 32.237 31.823 0.058 0.000 0.992 55 V HN 0.762 9.059 8.190 0.179 0.000 0.480 56 L N 1.812 123.084 121.223 0.081 0.000 2.370 56 L HA 1.095 5.687 4.340 0.119 -0.180 0.266 56 L C -1.452 175.470 176.870 0.087 0.000 1.002 56 L CA -1.762 53.149 54.840 0.118 0.000 0.818 56 L CB 4.240 46.406 42.059 0.178 0.000 1.325 56 L HN 0.361 8.624 8.230 0.055 0.000 0.418 57 T N 0.874 115.507 114.554 0.132 0.000 2.933 57 T HA 0.698 5.269 4.350 0.072 -0.178 0.305 57 T C -1.343 173.467 174.700 0.182 0.000 1.092 57 T CA -1.545 60.619 62.100 0.107 0.000 1.008 57 T CB 2.364 71.275 68.868 0.071 0.000 1.102 57 T HN -0.190 8.160 8.240 0.182 0.000 0.469 58 G N 2.897 111.799 108.800 0.170 0.000 2.619 58 G HA2 0.691 4.779 3.960 0.213 0.000 0.305 58 G HA3 0.691 4.960 3.960 0.326 -0.113 0.305 58 G C -2.899 172.111 174.900 0.183 0.000 1.330 58 G CA 0.476 45.713 45.100 0.228 0.000 0.789 58 G HN 0.432 8.795 8.290 0.121 0.000 0.487 59 R N -3.218 117.408 120.500 0.210 0.000 2.740 59 R HA 1.151 5.819 4.340 0.190 -0.213 0.273 59 R C -1.655 174.800 176.300 0.258 0.000 0.998 59 R CA -2.330 53.881 56.100 0.184 0.000 0.900 59 R CB 4.731 35.085 30.300 0.090 0.000 1.223 59 R HN 0.294 8.709 8.270 0.240 0.000 0.466 60 Y N -2.385 117.946 120.300 0.051 0.000 2.644 60 Y HA 0.602 5.317 4.550 0.073 -0.121 0.338 60 Y C -2.076 173.848 175.900 0.040 0.000 1.119 60 Y CA -2.777 55.354 58.100 0.053 0.000 1.060 60 Y CB 2.431 40.910 38.460 0.031 0.000 1.294 60 Y HN 0.437 8.735 8.280 0.029 0.000 0.472 61 D N -0.358 120.039 120.400 -0.006 0.000 2.336 61 D HA 0.140 4.684 4.640 -0.159 0.000 0.249 61 D C -0.051 176.129 176.300 -0.201 0.000 1.213 61 D CA -0.643 53.297 54.000 -0.100 0.000 0.870 61 D CB 0.656 41.478 40.800 0.037 0.000 1.076 61 D HN -0.022 8.470 8.370 0.204 0.000 0.483 62 S N 3.909 119.363 115.700 -0.410 0.000 2.607 62 S HA -0.226 4.145 4.470 -0.164 0.000 0.224 62 S C -0.583 173.996 174.600 -0.035 0.000 0.969 62 S CA 0.417 58.451 58.200 -0.276 0.000 0.927 62 S CB 0.166 63.154 63.200 -0.355 0.000 0.772 62 S HN 0.137 8.203 8.310 -0.406 0.000 0.533 63 A N 1.152 123.959 122.820 -0.022 0.000 3.370 63 A HA 0.485 4.826 4.320 0.036 0.000 0.295 63 A C -2.843 174.763 177.584 0.036 0.000 1.030 63 A CA -2.516 49.531 52.037 0.016 0.000 0.883 63 A CB 0.439 19.437 19.000 -0.003 0.000 1.191 63 A HN -0.444 7.761 8.150 -0.051 -0.086 0.507 64 P HA 0.076 4.750 4.420 0.071 -0.212 0.281 64 P C -0.895 176.442 177.300 0.061 0.000 1.274 64 P CA -0.491 62.657 63.100 0.080 0.000 0.794 64 P CB 1.119 32.896 31.700 0.127 0.000 1.201 65 A N -2.881 119.974 122.820 0.059 0.000 2.316 65 A HA 0.261 4.604 4.320 0.039 0.000 0.284 65 A C 1.237 178.850 177.584 0.048 0.000 1.115 65 A CA -1.634 50.431 52.037 0.045 0.000 0.812 65 A CB 1.714 20.738 19.000 0.039 0.000 1.064 65 A HN -0.223 7.967 8.150 0.067 0.000 0.489 66 T N 1.396 115.973 114.554 0.040 0.000 4.099 66 T HA -0.077 4.300 4.350 0.046 0.000 0.223 66 T C -1.498 173.223 174.700 0.034 0.000 0.968 66 T CA -0.221 61.902 62.100 0.038 0.000 0.966 66 T CB -1.597 67.290 68.868 0.032 0.000 1.328 66 T HN 0.212 8.486 8.240 0.034 -0.013 0.783 67 D N -0.612 119.810 120.400 0.036 0.000 2.812 67 D HA 0.032 4.688 4.640 0.027 0.000 0.318 67 D C -0.353 175.966 176.300 0.032 0.000 1.234 67 D CA -1.472 52.546 54.000 0.030 0.000 0.989 67 D CB 1.775 42.590 40.800 0.026 0.000 1.442 67 D HN 0.023 8.090 8.370 0.043 0.328 0.537 68 G N -1.769 107.046 108.800 0.025 0.000 3.541 68 G HA2 0.088 4.063 3.960 0.024 0.000 0.253 68 G HA3 0.088 4.059 3.960 0.017 0.000 0.253 68 G C -0.821 174.093 174.900 0.022 0.000 1.017 68 G CA -0.276 44.837 45.100 0.022 0.000 1.832 68 G HN -0.135 8.168 8.290 0.022 0.000 0.649 69 S N 1.275 116.994 115.700 0.032 0.000 2.638 69 S HA 0.133 4.619 4.470 0.028 0.000 0.298 69 S C -0.388 174.238 174.600 0.044 0.000 1.111 69 S CA -0.582 57.639 58.200 0.035 0.000 1.027 69 S CB 2.838 66.062 63.200 0.040 0.000 1.064 69 S HN -0.466 7.789 8.310 0.039 0.078 0.525 70 G N -0.493 108.334 108.800 0.045 0.000 2.528 70 G HA2 0.212 4.251 3.960 0.035 0.000 0.289 70 G HA3 0.212 4.199 3.960 0.048 0.001 0.289 70 G C -0.862 174.106 174.900 0.114 0.000 1.192 70 G CA -0.877 44.258 45.100 0.059 0.000 0.921 70 G HN 0.103 8.417 8.290 0.040 0.000 0.512 71 T N 3.846 118.510 114.554 0.184 0.000 2.744 71 T HA 0.112 4.571 4.350 0.182 0.000 0.291 71 T C -0.841 173.985 174.700 0.210 0.000 0.957 71 T CA 0.501 62.739 62.100 0.230 0.000 1.002 71 T CB 0.843 69.923 68.868 0.354 0.000 0.919 71 T HN 0.226 8.587 8.240 0.203 0.000 0.468 72 A N 7.898 130.816 122.820 0.164 0.000 2.371 72 A HA 0.657 5.243 4.320 0.142 -0.181 0.257 72 A C -1.454 176.242 177.584 0.187 0.000 1.089 72 A CA -0.871 51.254 52.037 0.147 0.000 0.794 72 A CB 1.301 20.362 19.000 0.102 0.000 1.029 72 A HN 0.706 8.941 8.150 0.142 0.000 0.488 73 L N -5.600 115.736 121.223 0.188 0.000 2.838 73 L HA 1.032 5.648 4.340 0.228 -0.139 0.266 73 L C -1.641 175.357 176.870 0.214 0.000 1.040 73 L CA -1.253 53.728 54.840 0.236 0.000 0.906 73 L CB 3.582 45.812 42.059 0.284 0.000 1.501 73 L HN 0.255 8.582 8.230 0.161 0.000 0.407 74 G N -3.694 105.265 108.800 0.265 0.000 2.673 74 G HA2 0.770 4.946 3.960 0.075 0.000 0.292 74 G HA3 0.770 4.791 3.960 0.101 0.000 0.292 74 G C -3.445 171.668 174.900 0.354 0.000 1.450 74 G CA 0.711 45.925 45.100 0.190 0.000 0.837 74 G HN -0.039 8.433 8.290 0.303 0.000 0.505 75 W N -2.924 118.437 121.300 0.101 0.000 3.066 75 W HA 0.735 5.545 4.660 0.073 -0.106 0.330 75 W C -3.141 173.470 176.519 0.155 0.000 1.253 75 W CA -1.563 55.835 57.345 0.089 0.000 1.187 75 W CB 2.249 31.735 29.460 0.043 0.000 1.434 75 W HN 0.414 8.477 8.180 -0.194 0.000 0.572 76 T N 1.247 115.955 114.554 0.257 0.000 2.893 76 T HA 0.933 5.532 4.350 0.057 -0.215 0.291 76 T C -1.523 173.255 174.700 0.131 0.000 1.028 76 T CA -0.612 61.560 62.100 0.120 0.000 0.995 76 T CB 3.140 72.031 68.868 0.038 0.000 1.051 76 T HN 0.485 8.929 8.240 0.339 0.000 0.470 77 V N 3.684 123.561 119.914 -0.062 0.000 2.623 77 V HA 0.362 4.526 4.120 -0.192 -0.159 0.304 77 V C -2.357 173.374 176.094 -0.606 0.000 1.054 77 V CA -1.303 60.780 62.300 -0.362 0.000 0.882 77 V CB 3.916 35.298 31.823 -0.734 0.000 1.002 77 V HN 0.494 8.612 8.190 -0.119 0.000 0.424 78 A N 5.097 127.669 122.820 -0.413 0.000 2.304 78 A HA 0.586 4.854 4.320 -0.291 -0.122 0.323 78 A C -0.153 177.247 177.584 -0.307 0.000 1.195 78 A CA -1.802 50.070 52.037 -0.274 0.000 0.826 78 A CB 1.896 20.847 19.000 -0.081 0.000 1.184 78 A HN 0.664 8.657 8.150 -0.261 0.000 0.496 79 W N 5.095 126.333 121.300 -0.103 0.000 1.395 79 W HA -0.093 4.264 4.660 -0.504 0.000 0.451 79 W C -1.468 175.087 176.519 0.061 0.000 0.619 79 W CA -1.236 55.973 57.345 -0.226 0.000 2.212 79 W CB -0.815 28.439 29.460 -0.343 0.000 1.537 79 W HN 0.760 8.910 8.180 -0.050 0.000 0.275 80 K N 1.170 121.794 120.400 0.373 0.000 2.482 80 K HA 0.765 5.475 4.320 0.282 -0.221 0.251 80 K C -1.729 175.040 176.600 0.282 0.000 0.936 80 K CA -1.158 55.295 56.287 0.276 0.000 0.791 80 K CB 3.144 35.702 32.500 0.098 0.000 1.213 80 K HN -0.254 8.104 8.250 0.319 0.083 0.428 81 N N 5.212 124.012 118.700 0.166 0.000 3.418 81 N HA 0.236 4.981 4.740 0.008 0.000 0.316 81 N C -0.740 174.721 175.510 -0.081 0.000 1.601 81 N CA -1.360 51.689 53.050 -0.001 0.000 0.805 81 N CB 0.878 39.253 38.487 -0.187 0.000 1.873 81 N HN 0.701 9.185 8.380 0.173 0.000 0.615 82 N N -1.230 117.321 118.700 -0.248 0.000 2.512 82 N HA -0.011 4.555 4.740 -0.289 0.000 0.183 82 N C 0.056 175.177 175.510 -0.650 0.000 1.073 82 N CA 2.237 54.991 53.050 -0.495 0.000 0.911 82 N CB 0.227 38.261 38.487 -0.755 0.000 0.964 82 N HN 0.133 8.380 8.380 -0.222 0.000 0.447 83 Y N -2.684 117.604 120.300 -0.019 0.000 2.559 83 Y HA -0.027 4.525 4.550 0.004 0.000 0.279 83 Y C -0.087 175.830 175.900 0.028 0.000 1.117 83 Y CA 1.269 59.369 58.100 -0.001 0.000 1.263 83 Y CB 1.174 39.625 38.460 -0.015 0.000 1.230 83 Y HN -0.533 7.892 8.280 -0.127 -0.221 0.528 84 R N -2.995 117.623 120.500 0.198 0.000 2.808 84 R HA 0.304 4.721 4.340 0.129 0.000 0.272 84 R C -2.293 174.096 176.300 0.148 0.000 0.995 84 R CA -1.984 54.221 56.100 0.174 0.000 0.917 84 R CB 2.916 33.360 30.300 0.239 0.000 1.217 84 R HN 0.067 8.845 8.270 0.193 -0.392 0.471 85 N N 0.585 119.316 118.700 0.051 0.000 2.653 85 N HA 0.261 5.160 4.740 0.001 -0.158 0.261 85 N C -1.443 173.899 175.510 -0.279 0.000 1.216 85 N CA 0.060 53.039 53.050 -0.118 0.000 0.784 85 N CB 0.670 39.001 38.487 -0.260 0.000 1.327 85 N HN 0.330 8.739 8.380 0.048 0.000 0.539 86 A N 1.127 123.895 122.820 -0.087 0.000 2.259 86 A HA -0.000 4.323 4.320 0.006 0.000 0.208 86 A C 0.702 178.294 177.584 0.013 0.000 1.201 86 A CA 0.189 52.206 52.037 -0.034 0.000 0.824 86 A CB 0.312 19.293 19.000 -0.031 0.000 0.838 86 A HN 0.775 8.959 8.150 0.056 0.000 0.485 87 H N -1.786 117.338 119.070 0.090 0.000 2.527 87 H HA -0.373 4.226 4.556 0.072 0.000 0.321 87 H C -1.837 173.529 175.328 0.063 0.000 1.092 87 H CA 1.117 57.205 56.048 0.066 0.000 1.118 87 H CB -3.006 26.779 29.762 0.038 0.000 1.536 87 H HN 0.075 8.238 8.280 -0.533 -0.203 0.407 88 S N -4.900 110.896 115.700 0.159 0.000 2.596 88 S HA 0.872 5.524 4.470 0.112 -0.115 0.270 88 S C -2.519 172.208 174.600 0.212 0.000 1.155 88 S CA -0.664 57.634 58.200 0.164 0.000 0.827 88 S CB 4.168 67.447 63.200 0.132 0.000 1.130 88 S HN -0.366 8.033 8.310 0.149 0.000 0.467 89 A N -1.392 121.506 122.820 0.130 0.000 2.486 89 A HA 0.810 5.171 4.320 -0.172 -0.144 0.300 89 A C -2.304 175.255 177.584 -0.041 0.000 1.048 89 A CA -0.462 51.559 52.037 -0.027 0.000 0.696 89 A CB 3.877 22.842 19.000 -0.059 0.000 1.278 89 A HN 0.743 8.950 8.150 0.094 0.000 0.405 90 T N 3.901 118.345 114.554 -0.184 0.000 2.863 90 T HA 1.036 5.454 4.350 -0.246 -0.216 0.285 90 T C -0.756 173.697 174.700 -0.412 0.000 1.009 90 T CA -1.158 60.735 62.100 -0.344 0.000 0.989 90 T CB 2.691 71.203 68.868 -0.594 0.000 1.004 90 T HN 0.852 8.880 8.240 -0.354 0.000 0.455 91 T N 1.809 116.124 114.554 -0.399 0.000 2.841 91 T HA 0.773 5.217 4.350 -0.170 -0.195 0.283 91 T C -1.385 173.104 174.700 -0.352 0.000 1.000 91 T CA -1.944 60.000 62.100 -0.260 0.000 0.977 91 T CB 2.555 71.339 68.868 -0.140 0.000 0.979 91 T HN 0.345 8.370 8.240 -0.358 0.000 0.446 92 W N 5.041 125.960 121.300 -0.635 0.000 2.529 92 W HA 0.468 5.117 4.660 -0.259 -0.145 0.321 92 W C -1.375 174.820 176.519 -0.539 0.000 1.047 92 W CA -1.360 55.589 57.345 -0.660 0.000 1.216 92 W CB 3.429 32.045 29.460 -1.407 0.000 1.357 92 W HN 0.870 8.860 8.180 -0.317 0.000 0.489 93 S N 2.125 117.781 115.700 -0.073 0.000 2.519 93 S HA 0.683 5.263 4.470 -0.023 -0.124 0.309 93 S C -0.992 173.630 174.600 0.037 0.000 1.100 93 S CA -1.569 56.617 58.200 -0.023 0.000 1.059 93 S CB 1.459 64.648 63.200 -0.018 0.000 1.008 93 S HN 0.655 8.956 8.310 -0.015 0.000 0.478 94 G N 4.590 113.436 108.800 0.077 0.000 2.578 94 G HA2 0.604 4.619 3.960 0.092 0.000 0.302 94 G HA3 0.604 4.807 3.960 0.141 -0.158 0.302 94 G C -3.293 171.684 174.900 0.128 0.000 1.243 94 G CA 0.695 45.861 45.100 0.111 0.000 0.843 94 G HN 0.751 9.095 8.290 0.089 0.000 0.486 95 Q N -2.033 117.849 119.800 0.136 0.000 2.359 95 Q HA 0.838 5.490 4.340 0.162 -0.215 0.274 95 Q C -1.913 174.178 176.000 0.152 0.000 1.074 95 Q CA -1.577 54.310 55.803 0.140 0.000 0.810 95 Q CB 5.186 33.982 28.738 0.097 0.000 1.342 95 Q HN 0.006 8.359 8.270 0.138 0.000 0.427 96 Y N 4.506 124.849 120.300 0.071 0.000 2.323 96 Y HA 0.506 5.238 4.550 0.037 -0.160 0.331 96 Y C -2.386 173.574 175.900 0.100 0.000 1.092 96 Y CA -1.559 56.577 58.100 0.059 0.000 1.150 96 Y CB 2.375 40.853 38.460 0.030 0.000 1.200 96 Y HN 0.871 9.207 8.280 0.278 0.110 0.472 97 V N 7.495 127.026 119.914 -0.638 0.000 2.482 97 V HA 0.303 4.209 4.120 -0.357 0.000 0.295 97 V C -1.034 174.649 176.094 -0.686 0.000 1.026 97 V CA -1.151 60.873 62.300 -0.460 0.000 0.856 97 V CB 3.379 35.110 31.823 -0.153 0.000 1.001 97 V HN 0.404 8.262 8.190 -0.553 0.000 0.424 98 G N 4.708 113.140 108.800 -0.614 0.000 2.557 98 G HA2 0.517 4.311 3.960 -0.276 0.000 0.292 98 G HA3 0.517 4.448 3.960 -0.048 0.000 0.292 98 G C -0.775 174.084 174.900 -0.069 0.000 1.237 98 G CA -1.091 43.850 45.100 -0.266 0.000 0.978 98 G HN 0.300 8.328 8.290 -0.437 0.000 0.498 99 G N -2.513 106.296 108.800 0.015 0.000 2.320 99 G HA2 -0.173 3.801 3.960 0.023 0.000 0.274 99 G HA3 -0.173 3.790 3.960 0.005 0.000 0.274 99 G C -1.143 173.773 174.900 0.026 0.000 1.324 99 G CA -0.331 44.779 45.100 0.017 0.000 0.957 99 G HN -0.167 8.161 8.290 0.064 0.000 0.481 100 A N -1.153 121.678 122.820 0.018 0.000 2.014 100 A HA -0.008 4.318 4.320 0.011 0.000 0.218 100 A C 0.511 178.101 177.584 0.010 0.000 1.163 100 A CA 1.221 53.265 52.037 0.012 0.000 0.652 100 A CB 0.225 19.230 19.000 0.009 0.000 0.808 100 A HN 0.092 8.251 8.150 0.016 0.000 0.449 101 E N -0.738 119.474 120.200 0.019 0.000 2.546 101 E HA 0.097 4.459 4.350 0.020 0.000 0.227 101 E C -1.931 174.700 176.600 0.052 0.000 1.009 101 E CA -1.113 55.305 56.400 0.030 0.000 0.813 101 E CB -0.329 29.393 29.700 0.037 0.000 1.269 101 E HN -0.054 8.294 8.360 0.019 0.023 0.432 102 A N 3.563 126.421 122.820 0.062 0.000 2.371 102 A HA 0.123 4.622 4.320 0.046 -0.151 0.257 102 A C -0.768 177.000 177.584 0.306 0.000 1.089 102 A CA -0.161 51.959 52.037 0.138 0.000 0.794 102 A CB 1.714 20.857 19.000 0.239 0.000 1.029 102 A HN 0.199 8.365 8.150 0.026 0.000 0.488 103 R N -2.222 118.473 120.500 0.326 0.000 2.739 103 R HA 0.892 5.839 4.340 0.686 -0.195 0.271 103 R C -1.842 174.626 176.300 0.280 0.000 1.010 103 R CA -2.353 54.000 56.100 0.421 0.000 0.897 103 R CB 4.672 35.111 30.300 0.232 0.000 1.236 103 R HN 0.183 8.522 8.270 0.115 0.000 0.466 104 I N 0.973 121.697 120.570 0.256 0.000 2.439 104 I HA 0.474 4.915 4.170 0.107 -0.207 0.285 104 I C -1.705 174.579 176.117 0.279 0.000 1.021 104 I CA -1.187 60.184 61.300 0.119 0.000 1.091 104 I CB 2.732 40.617 38.000 -0.191 0.000 1.242 104 I HN 0.249 8.696 8.210 0.396 0.000 0.439 105 N N 8.819 127.649 118.700 0.216 0.000 2.419 105 N HA 0.558 5.457 4.740 0.265 0.000 0.277 105 N C -0.657 174.994 175.510 0.235 0.000 1.006 105 N CA -0.948 52.235 53.050 0.222 0.000 0.923 105 N CB 2.126 40.696 38.487 0.139 0.000 1.140 105 N HN 0.270 8.747 8.380 0.161 0.000 0.488 106 T N 0.368 115.107 114.554 0.309 0.000 2.887 106 T HA 0.627 5.230 4.350 0.195 -0.136 0.292 106 T C -0.919 173.935 174.700 0.256 0.000 1.087 106 T CA -2.046 60.230 62.100 0.293 0.000 1.009 106 T CB 3.433 72.566 68.868 0.441 0.000 1.203 106 T HN 0.846 9.298 8.240 0.355 0.000 0.518 107 Q N 0.016 119.908 119.800 0.153 0.000 2.375 107 Q HA 0.730 5.200 4.340 -0.029 -0.147 0.271 107 Q C -1.741 174.242 176.000 -0.028 0.000 1.074 107 Q CA -0.735 55.068 55.803 -0.001 0.000 0.808 107 Q CB 4.675 33.383 28.738 -0.050 0.000 1.327 107 Q HN 0.169 8.516 8.270 0.129 0.000 0.441 108 W N -1.125 120.070 121.300 -0.176 0.000 2.975 108 W HA 0.926 5.484 4.660 -0.408 -0.142 0.342 108 W C -2.933 173.387 176.519 -0.333 0.000 1.168 108 W CA -2.823 54.271 57.345 -0.417 0.000 1.141 108 W CB 3.438 32.358 29.460 -0.901 0.000 1.445 108 W HN 1.048 8.670 8.180 -0.750 0.108 0.560 109 L N -0.259 120.995 121.223 0.051 0.000 2.376 109 L HA 0.714 5.250 4.340 0.002 -0.195 0.275 109 L C -1.747 175.166 176.870 0.071 0.000 0.987 109 L CA -1.206 53.653 54.840 0.031 0.000 0.828 109 L CB 2.608 44.634 42.059 -0.054 0.000 1.249 109 L HN 0.405 8.595 8.230 -0.066 0.000 0.409 110 L N 5.864 127.183 121.223 0.160 0.000 2.298 110 L HA 0.692 5.174 4.340 -0.041 -0.167 0.284 110 L C -1.802 175.078 176.870 0.016 0.000 1.013 110 L CA -1.694 53.168 54.840 0.037 0.000 0.824 110 L CB 2.938 45.006 42.059 0.015 0.000 1.221 110 L HN 0.785 9.151 8.230 0.226 0.000 0.418 111 T N 9.790 124.343 114.554 -0.002 0.000 2.797 111 T HA 0.661 5.213 4.350 -0.023 -0.215 0.279 111 T C -0.832 173.872 174.700 0.007 0.000 0.991 111 T CA -0.391 61.703 62.100 -0.010 0.000 0.979 111 T CB 1.921 70.781 68.868 -0.014 0.000 0.943 111 T HN 0.758 8.995 8.240 -0.004 0.000 0.444 112 S N 6.398 122.094 115.700 -0.007 0.000 2.549 112 S HA 0.426 5.056 4.470 0.044 -0.133 0.297 112 S C -0.247 174.359 174.600 0.010 0.000 1.115 112 S CA -0.640 57.567 58.200 0.011 0.000 1.059 112 S CB 2.573 65.764 63.200 -0.014 0.000 1.046 112 S HN 0.167 8.459 8.310 -0.030 0.000 0.506 113 G N 1.477 110.300 108.800 0.039 0.000 2.364 113 G HA2 -0.040 3.928 3.960 0.014 0.000 0.267 113 G HA3 -0.040 3.942 3.960 0.036 0.000 0.267 113 G C -1.212 173.682 174.900 -0.009 0.000 1.233 113 G CA 0.551 45.664 45.100 0.021 0.000 0.885 113 G HN 0.380 8.717 8.290 0.079 0.000 0.490 114 T N 1.169 115.712 114.554 -0.018 0.000 2.831 114 T HA 0.258 4.588 4.350 -0.033 0.000 0.287 114 T C -0.795 173.896 174.700 -0.014 0.000 1.070 114 T CA -1.664 60.419 62.100 -0.028 0.000 1.010 114 T CB 2.649 71.491 68.868 -0.044 0.000 1.264 114 T HN -0.165 8.068 8.240 -0.012 0.000 0.532 115 T N -3.156 111.393 114.554 -0.007 0.000 2.881 115 T HA 0.160 4.511 4.350 0.001 0.000 0.278 115 T C 1.160 175.873 174.700 0.023 0.000 0.982 115 T CA -1.382 60.721 62.100 0.006 0.000 0.989 115 T CB 1.288 70.161 68.868 0.008 0.000 1.058 115 T HN -0.149 8.085 8.240 -0.010 0.000 0.529 116 E N 1.336 121.554 120.200 0.029 0.000 2.097 116 E HA -0.452 3.923 4.350 0.041 0.000 0.196 116 E C 2.032 178.677 176.600 0.075 0.000 1.000 116 E CA 3.348 59.774 56.400 0.043 0.000 0.804 116 E CB -0.313 29.407 29.700 0.034 0.000 0.740 116 E HN 0.531 8.904 8.360 0.021 0.000 0.454 117 A N -2.413 120.453 122.820 0.077 0.000 2.067 117 A HA -0.123 4.273 4.320 0.126 0.000 0.219 117 A C 0.571 178.282 177.584 0.212 0.000 1.158 117 A CA 2.148 54.259 52.037 0.123 0.000 0.661 117 A CB -0.464 18.590 19.000 0.090 0.000 0.801 117 A HN 0.248 8.419 8.150 0.055 0.011 0.452 118 N N -3.993 114.784 118.700 0.128 0.000 2.204 118 N HA 0.148 4.998 4.740 0.184 0.000 0.219 118 N C 0.640 176.104 175.510 -0.076 0.000 1.151 118 N CA -0.210 52.873 53.050 0.056 0.000 0.867 118 N CB 0.803 39.268 38.487 -0.036 0.000 1.043 118 N HN -0.539 7.752 8.380 0.073 0.133 0.516 119 A N 1.556 124.403 122.820 0.045 0.000 1.940 119 A HA -0.196 4.101 4.320 -0.039 0.000 0.219 119 A C 1.720 179.302 177.584 -0.005 0.000 1.176 119 A CA 3.374 55.417 52.037 0.011 0.000 0.631 119 A CB -0.522 18.513 19.000 0.058 0.000 0.814 119 A HN -0.575 7.566 8.150 0.108 0.074 0.446 120 W N -4.613 116.683 121.300 -0.006 0.000 2.341 120 W HA -0.251 4.403 4.660 -0.009 0.000 0.283 120 W C -0.266 176.247 176.519 -0.009 0.000 1.215 120 W CA 0.854 58.194 57.345 -0.008 0.000 1.211 120 W CB -0.999 28.456 29.460 -0.009 0.000 1.131 120 W HN -0.057 8.335 8.180 0.374 0.012 0.552 121 K N -1.963 117.853 120.400 -0.974 0.000 2.861 121 K HA 0.392 4.329 4.320 -0.638 0.000 0.210 121 K C 0.222 176.550 176.600 -0.455 0.000 1.112 121 K CA -0.591 55.153 56.287 -0.905 0.000 1.076 121 K CB -0.348 31.271 32.500 -1.469 0.000 0.853 121 K HN -0.594 6.881 8.250 -1.066 0.136 0.463 122 S N -0.879 114.655 115.700 -0.276 0.000 2.496 122 S HA -0.095 4.274 4.470 -0.167 0.000 0.224 122 S C -0.531 174.002 174.600 -0.111 0.000 0.996 122 S CA 1.735 59.839 58.200 -0.160 0.000 0.927 122 S CB 0.832 63.975 63.200 -0.096 0.000 0.774 122 S HN -0.130 7.973 8.310 -0.235 0.066 0.524 123 T N 4.177 118.665 114.554 -0.109 0.000 2.792 123 T HA 0.658 5.216 4.350 -0.045 -0.236 0.280 123 T C -0.756 173.904 174.700 -0.065 0.000 0.990 123 T CA -0.235 61.824 62.100 -0.068 0.000 0.960 123 T CB 2.236 71.071 68.868 -0.054 0.000 0.939 123 T HN -0.742 7.381 8.240 -0.135 0.037 0.439 124 L N 7.506 128.719 121.223 -0.016 0.000 2.344 124 L HA 0.387 4.689 4.340 -0.064 0.000 0.272 124 L C -1.634 175.183 176.870 -0.088 0.000 1.035 124 L CA -0.861 53.975 54.840 -0.006 0.000 0.807 124 L CB 2.162 44.299 42.059 0.131 0.000 1.237 124 L HN 0.914 9.052 8.230 0.018 0.104 0.442 125 V N 0.398 120.121 119.914 -0.318 0.000 2.789 125 V HA 0.904 4.822 4.120 -0.676 -0.203 0.311 125 V C -1.058 174.377 176.094 -1.099 0.000 1.073 125 V CA -2.440 59.485 62.300 -0.625 0.000 0.921 125 V CB 3.437 35.054 31.823 -0.343 0.000 1.009 125 V HN -0.056 7.977 8.190 -0.262 0.000 0.426 126 G N 4.989 112.719 108.800 -1.784 0.000 2.619 126 G HA2 0.272 3.699 3.960 -0.888 0.000 0.305 126 G HA3 0.272 3.061 3.960 -1.952 0.000 0.305 126 G C -3.390 170.756 174.900 -1.257 0.000 1.330 126 G CA 0.321 44.451 45.100 -1.617 0.000 0.789 126 G HN -0.015 7.214 8.290 -1.768 0.000 0.487 127 H N -4.028 114.755 119.070 -0.479 0.000 2.974 127 H HA 0.491 5.071 4.556 -0.102 -0.085 0.366 127 H C -1.815 173.658 175.328 0.242 0.000 1.155 127 H CA -1.562 54.434 56.048 -0.088 0.000 1.186 127 H CB 3.460 33.173 29.762 -0.081 0.000 1.799 127 H HN 0.080 7.776 8.280 -0.973 0.000 0.541 128 D N 1.126 121.809 120.400 0.472 0.000 2.601 128 D HA 0.263 5.149 4.640 0.218 -0.116 0.230 128 D C -1.764 174.669 176.300 0.222 0.000 1.106 128 D CA -0.308 53.877 54.000 0.309 0.000 0.873 128 D CB 4.686 45.642 40.800 0.259 0.000 1.515 128 D HN 0.009 8.688 8.370 0.516 0.000 0.468 129 T N 3.260 117.836 114.554 0.037 0.000 2.848 129 T HA 0.714 5.407 4.350 0.278 -0.176 0.285 129 T C -1.154 173.538 174.700 -0.012 0.000 0.995 129 T CA -0.244 61.936 62.100 0.132 0.000 0.970 129 T CB 2.104 71.060 68.868 0.145 0.000 0.976 129 T HN 0.611 9.187 8.240 -0.046 -0.363 0.441 130 F N 6.447 126.541 119.950 0.240 0.000 2.450 130 F HA 0.619 5.541 4.527 0.315 -0.207 0.332 130 F C -0.002 176.090 175.800 0.486 0.000 1.093 130 F CA -1.505 56.688 58.000 0.323 0.000 1.003 130 F CB 3.245 42.374 39.000 0.215 0.000 1.151 130 F HN 0.933 9.568 8.300 0.557 0.000 0.474 131 T N 4.506 119.445 114.554 0.641 0.000 2.829 131 T HA 0.411 5.036 4.350 0.458 0.000 0.280 131 T C -1.197 173.664 174.700 0.268 0.000 0.999 131 T CA -0.588 61.774 62.100 0.437 0.000 0.983 131 T CB 2.280 71.305 68.868 0.260 0.000 0.968 131 T HN 0.880 9.465 8.240 0.576 0.000 0.446 132 K N 7.154 127.415 120.400 -0.233 0.000 2.249 132 K HA 0.090 3.810 4.320 -1.228 -0.136 0.280 132 K C -0.257 176.105 176.600 -0.397 0.000 1.033 132 K CA 0.380 56.110 56.287 -0.929 0.000 0.946 132 K CB 0.877 32.508 32.500 -1.447 0.000 1.005 132 K HN -0.164 8.014 8.250 -0.120 0.000 0.469 133 V N 0.733 120.420 119.914 -0.378 0.000 3.219 133 V HA 0.315 4.382 4.120 -0.088 0.000 0.240 133 V C 0.193 176.190 176.094 -0.162 0.000 1.222 133 V CA 0.371 62.586 62.300 -0.142 0.000 1.181 133 V CB 1.346 33.226 31.823 0.095 0.000 0.941 133 V HN 0.882 8.627 8.190 -0.564 0.106 0.471 134 K N -0.047 120.207 120.400 -0.243 0.000 2.482 134 K HA 0.582 4.814 4.320 -0.146 0.000 0.257 134 K C -2.444 174.012 176.600 -0.240 0.000 0.969 134 K CA -2.827 53.349 56.287 -0.186 0.000 0.842 134 K CB 2.354 34.779 32.500 -0.125 0.000 1.359 134 K HN -0.579 7.458 8.250 -0.355 0.000 0.441 135 P HA 0.000 4.301 4.420 -0.199 0.000 0.216 135 P CA 0.000 63.002 63.100 -0.164 0.000 0.800 135 P CB 0.000 31.628 31.700 -0.120 0.000 0.726