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 2yyh_1_D DATA FIRST_RESID 5 DATA SEQUENCE VKTPLLATDV IIRLWDGENF KGIVLIERKY PPVGLALPGG FVEVGERVEE DATA SEQUENCE AAAREXREET GLEVRLHKLX GVYSDPERDP RAHVVSVVWI GDAQGEPKAG DATA SEQUENCE SDAKKVKVYR LEEIPLDKLV FDHKKIILDF LKGNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 4.120 4.120 0.000 0.000 0.244 5 V C 0.000 176.096 176.094 0.003 0.000 1.182 5 V CA 0.000 62.302 62.300 0.003 0.000 1.235 5 V CB 0.000 31.825 31.823 0.003 0.000 1.184 6 K N 2.550 122.953 120.400 0.006 0.000 2.265 6 K HA 0.794 5.114 4.320 -0.001 0.000 0.267 6 K C -0.155 176.451 176.600 0.010 0.000 0.994 6 K CA -0.512 55.779 56.287 0.007 0.000 0.860 6 K CB 2.105 34.612 32.500 0.011 0.000 1.099 6 K HN 0.924 9.174 8.250 0.000 0.000 0.448 7 T N -0.410 114.145 114.554 0.001 0.000 2.831 7 T HA 0.581 4.931 4.350 -0.001 0.000 0.287 7 T C -2.439 172.242 174.700 -0.032 0.000 1.070 7 T CA -1.859 60.236 62.100 -0.009 0.000 1.010 7 T CB 1.018 69.876 68.868 -0.018 0.000 1.264 7 T HN 0.166 8.406 8.240 0.000 0.000 0.532 8 P HA 0.390 4.810 4.420 0.000 0.000 0.272 8 P C -0.566 176.676 177.300 -0.097 0.000 1.240 8 P CA -0.667 62.306 63.100 -0.211 0.000 0.791 8 P CB 0.247 31.586 31.700 -0.602 0.000 0.978 9 L N 0.715 121.915 121.223 -0.037 0.000 2.418 9 L HA 0.321 4.661 4.340 -0.001 0.000 0.265 9 L C 0.179 177.102 176.870 0.088 0.000 1.143 9 L CA -0.790 54.082 54.840 0.053 0.000 0.809 9 L CB 0.235 42.371 42.059 0.128 0.000 1.124 9 L HN 0.236 8.466 8.230 0.000 0.000 0.456 10 L N 2.391 123.692 121.223 0.129 0.000 2.296 10 L HA 0.789 5.128 4.340 -0.001 0.000 0.286 10 L C -0.277 176.694 176.870 0.168 0.000 1.023 10 L CA 0.120 55.023 54.840 0.105 0.000 0.812 10 L CB 1.180 43.279 42.059 0.067 0.000 1.223 10 L HN 0.726 8.956 8.230 0.000 0.000 0.421 11 A N 2.804 125.652 122.820 0.047 0.000 2.530 11 A HA 0.878 5.198 4.320 -0.001 0.000 0.288 11 A C -0.868 176.691 177.584 -0.041 0.000 1.172 11 A CA -0.357 51.641 52.037 -0.065 0.000 0.733 11 A CB 1.872 20.656 19.000 -0.360 0.000 1.320 11 A HN 0.636 8.786 8.150 0.000 0.000 0.419 12 T N -0.005 114.524 114.554 -0.042 0.000 2.956 12 T HA 0.589 4.939 4.350 -0.001 0.000 0.312 12 T C -2.019 172.685 174.700 0.007 0.000 1.151 12 T CA -0.573 61.550 62.100 0.038 0.000 1.024 12 T CB 1.240 70.237 68.868 0.214 0.000 1.140 12 T HN 0.622 8.862 8.240 0.000 0.000 0.473 13 D N 1.781 122.184 120.400 0.004 0.000 2.490 13 D HA 0.666 5.306 4.640 -0.001 0.000 0.232 13 D C -0.918 175.400 176.300 0.030 0.000 1.053 13 D CA -0.322 53.653 54.000 -0.042 0.000 0.914 13 D CB 2.423 43.113 40.800 -0.183 0.000 1.431 13 D HN 0.404 8.774 8.370 0.000 0.000 0.483 14 V N 1.207 121.118 119.914 -0.006 0.000 2.709 14 V HA 0.390 4.510 4.120 -0.001 0.000 0.308 14 V C -0.077 175.968 176.094 -0.082 0.000 1.062 14 V CA -0.762 61.550 62.300 0.019 0.000 0.901 14 V CB 2.205 34.062 31.823 0.055 0.000 1.003 14 V HN 0.426 8.616 8.190 0.000 0.000 0.425 15 I N 5.258 125.742 120.570 -0.142 0.000 2.287 15 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 15 I C -0.386 175.632 176.117 -0.166 0.000 1.069 15 I CA -0.037 61.099 61.300 -0.273 0.000 1.237 15 I CB 0.678 38.321 38.000 -0.595 0.000 1.418 15 I HN 0.451 8.661 8.210 0.000 0.000 0.481 16 I N 7.073 127.594 120.570 -0.082 0.000 2.301 16 I HA 0.263 4.432 4.170 -0.001 0.000 0.292 16 I C 0.462 176.613 176.117 0.057 0.000 1.046 16 I CA -0.450 60.854 61.300 0.007 0.000 1.282 16 I CB 0.363 38.374 38.000 0.019 0.000 1.409 16 I HN 0.427 8.637 8.210 0.000 0.000 0.484 17 R N 5.433 126.031 120.500 0.164 0.000 2.248 17 R HA 0.349 4.689 4.340 -0.001 0.000 0.328 17 R C -0.695 175.748 176.300 0.239 0.000 1.067 17 R CA -0.723 55.566 56.100 0.314 0.000 0.924 17 R CB 0.841 31.419 30.300 0.464 0.000 1.013 17 R HN 0.409 8.679 8.270 0.000 0.000 0.454 18 L N 4.366 125.588 121.223 -0.001 0.000 2.307 18 L HA 0.431 4.771 4.340 -0.001 0.000 0.282 18 L C -1.344 175.439 176.870 -0.144 0.000 1.051 18 L CA -0.127 54.711 54.840 -0.003 0.000 0.804 18 L CB 0.636 42.645 42.059 -0.083 0.000 1.197 18 L HN 0.462 8.692 8.230 0.000 0.000 0.431 19 W N 2.994 124.329 121.300 0.058 0.000 2.781 19 W HA 0.432 5.091 4.660 -0.001 0.000 0.345 19 W C -0.778 175.756 176.519 0.025 0.000 1.085 19 W CA -0.611 56.776 57.345 0.071 0.000 1.198 19 W CB 1.352 30.872 29.460 0.100 0.000 1.423 19 W HN 0.455 8.635 8.180 0.000 0.000 0.532 20 D N 1.046 121.603 120.400 0.261 0.000 2.412 20 D HA 0.440 5.080 4.640 -0.001 0.000 0.276 20 D C 0.726 177.132 176.300 0.177 0.000 1.196 20 D CA 0.732 54.822 54.000 0.149 0.000 0.905 20 D CB -0.014 40.826 40.800 0.067 0.000 1.081 20 D HN 0.595 8.965 8.370 0.000 0.000 0.502 21 G N 3.102 112.009 108.800 0.179 0.000 2.523 21 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.271 21 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.271 21 G C 0.781 175.804 174.900 0.204 0.000 1.146 21 G CA 0.197 45.378 45.100 0.135 0.000 0.961 21 G HN 0.450 8.740 8.290 0.000 0.000 0.549 22 E N 1.492 121.806 120.200 0.190 0.000 2.478 22 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 22 E C 0.546 177.404 176.600 0.431 0.000 1.045 22 E CA 0.052 56.600 56.400 0.247 0.000 0.868 22 E CB -0.011 29.774 29.700 0.141 0.000 0.885 22 E HN 0.458 8.818 8.360 0.000 0.000 0.505 23 N N 1.262 120.172 118.700 0.351 0.000 2.419 23 N HA 0.099 4.839 4.740 -0.001 0.000 0.264 23 N C -0.931 174.697 175.510 0.197 0.000 1.031 23 N CA -0.488 52.712 53.050 0.250 0.000 0.951 23 N CB 0.608 39.168 38.487 0.121 0.000 1.101 23 N HN -0.034 8.346 8.380 0.000 0.000 0.488 24 F N 3.012 122.828 119.950 -0.222 0.000 2.495 24 F HA 0.162 4.689 4.527 -0.001 0.000 0.365 24 F C 1.019 176.593 175.800 -0.377 0.000 1.090 24 F CA -0.185 57.372 58.000 -0.739 0.000 1.235 24 F CB 0.813 39.317 39.000 -0.825 0.000 1.119 24 F HN 0.369 8.669 8.300 0.000 0.000 0.562 25 K N 3.919 123.765 120.400 -0.922 0.000 2.348 25 K HA 0.404 4.723 4.320 -0.001 0.000 0.194 25 K C 0.871 176.951 176.600 -0.866 0.000 1.052 25 K CA 0.697 56.581 56.287 -0.672 0.000 1.004 25 K CB 0.121 32.400 32.500 -0.367 0.000 0.873 25 K HN 0.940 9.190 8.250 0.000 0.000 0.523 26 G N 1.231 109.121 108.800 -1.517 0.000 2.280 26 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.277 26 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.277 26 G C -1.511 173.132 174.900 -0.429 0.000 1.288 26 G CA -0.550 43.987 45.100 -0.938 0.000 1.075 26 G HN 0.082 8.372 8.290 0.000 0.000 0.480 27 I N 0.029 120.531 120.570 -0.113 0.000 2.525 27 I HA 0.686 4.855 4.170 -0.001 0.000 0.301 27 I C -0.143 175.973 176.117 -0.001 0.000 0.992 27 I CA -1.239 60.056 61.300 -0.008 0.000 1.162 27 I CB 1.821 39.852 38.000 0.051 0.000 1.332 27 I HN 0.413 8.623 8.210 0.000 0.000 0.458 28 V N 7.805 127.717 119.914 -0.003 0.000 2.364 28 V HA 0.390 4.510 4.120 -0.001 0.000 0.272 28 V C 0.141 176.259 176.094 0.040 0.000 1.036 28 V CA -0.314 61.991 62.300 0.008 0.000 0.880 28 V CB 0.943 32.763 31.823 -0.005 0.000 0.991 28 V HN 0.524 8.714 8.190 0.000 0.000 0.460 29 L N 5.120 126.396 121.223 0.089 0.000 2.286 29 L HA 0.684 5.023 4.340 -0.001 0.000 0.265 29 L C -0.864 176.062 176.870 0.094 0.000 1.012 29 L CA -0.964 53.944 54.840 0.113 0.000 0.818 29 L CB 2.188 44.361 42.059 0.191 0.000 1.337 29 L HN 0.327 8.557 8.230 0.000 0.000 0.438 30 I N 1.182 121.808 120.570 0.094 0.000 2.433 30 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 30 I C -0.333 175.822 176.117 0.064 0.000 1.001 30 I CA -0.538 60.802 61.300 0.066 0.000 1.119 30 I CB 1.607 39.644 38.000 0.062 0.000 1.289 30 I HN 0.545 8.755 8.210 0.000 0.000 0.438 31 E N 6.198 126.420 120.200 0.036 0.000 2.044 31 E HA 0.270 4.620 4.350 -0.001 0.000 0.282 31 E C -0.519 176.066 176.600 -0.026 0.000 1.031 31 E CA -0.333 56.078 56.400 0.018 0.000 0.824 31 E CB 0.411 30.119 29.700 0.014 0.000 1.076 31 E HN 0.300 8.660 8.360 0.000 0.000 0.395 32 R N 3.947 124.430 120.500 -0.029 0.000 2.298 32 R HA 0.168 4.507 4.340 -0.001 0.000 0.310 32 R C 0.853 177.093 176.300 -0.100 0.000 1.068 32 R CA -0.132 55.929 56.100 -0.064 0.000 0.957 32 R CB 0.877 31.162 30.300 -0.026 0.000 1.003 32 R HN 0.452 8.722 8.270 0.000 0.000 0.454 33 K N 2.058 122.334 120.400 -0.207 0.000 2.352 33 K HA 0.070 4.389 4.320 -0.001 0.000 0.194 33 K C -0.426 176.136 176.600 -0.062 0.000 1.038 33 K CA 0.483 56.657 56.287 -0.188 0.000 1.023 33 K CB 0.474 32.800 32.500 -0.290 0.000 0.840 33 K HN 0.363 8.613 8.250 0.000 0.000 0.519 34 Y N 1.599 121.899 120.300 -0.000 0.000 2.387 34 Y HA 0.313 4.862 4.550 -0.001 0.000 0.330 34 Y C -2.236 173.650 175.900 -0.024 0.000 1.133 34 Y CA -4.032 54.068 58.100 -0.000 0.000 1.152 34 Y CB 0.444 38.917 38.460 0.022 0.000 1.215 34 Y HN -0.001 8.279 8.280 0.000 0.000 0.466 35 P HA 0.025 4.445 4.420 0.000 0.000 0.264 35 P C -2.490 174.805 177.300 -0.008 0.000 1.193 35 P CA -0.805 62.309 63.100 0.023 0.000 0.763 35 P CB 0.205 31.915 31.700 0.016 0.000 0.810 36 P HA 0.091 4.511 4.420 0.000 0.000 0.276 36 P C -0.259 176.922 177.300 -0.199 0.000 1.243 36 P CA -0.080 62.871 63.100 -0.249 0.000 0.768 36 P CB 0.573 31.969 31.700 -0.507 0.000 0.856 37 V N 3.589 123.435 119.914 -0.114 0.000 2.508 37 V HA 0.584 4.704 4.120 -0.001 0.000 0.281 37 V C 1.147 177.181 176.094 -0.101 0.000 1.041 37 V CA 1.182 63.435 62.300 -0.078 0.000 1.016 37 V CB 0.033 31.833 31.823 -0.038 0.000 0.984 37 V HN 1.122 9.312 8.190 0.000 0.000 0.478 38 G N 3.880 112.629 108.800 -0.085 0.000 2.362 38 G HA2 0.118 4.077 3.960 -0.001 0.000 0.288 38 G HA3 0.118 4.077 3.960 -0.001 0.000 0.288 38 G C -1.362 173.509 174.900 -0.049 0.000 1.305 38 G CA -1.137 43.919 45.100 -0.073 0.000 0.910 38 G HN 0.573 8.863 8.290 0.000 0.000 0.518 39 L N 0.689 121.895 121.223 -0.030 0.000 2.371 39 L HA 0.627 4.967 4.340 -0.001 0.000 0.272 39 L C 0.811 177.712 176.870 0.051 0.000 1.124 39 L CA 0.116 54.965 54.840 0.017 0.000 0.816 39 L CB 1.142 43.199 42.059 -0.003 0.000 1.129 39 L HN 1.183 9.413 8.230 0.000 0.000 0.448 40 A N 3.641 126.540 122.820 0.132 0.000 2.606 40 A HA 0.669 4.989 4.320 -0.001 0.000 0.293 40 A C -0.956 176.804 177.584 0.293 0.000 1.082 40 A CA -0.697 51.522 52.037 0.303 0.000 0.685 40 A CB 1.137 20.309 19.000 0.286 0.000 1.284 40 A HN 0.553 8.703 8.150 0.000 0.000 0.408 41 L N 1.917 123.365 121.223 0.374 0.000 2.464 41 L HA 0.357 4.696 4.340 -0.001 0.000 0.264 41 L C -1.776 175.140 176.870 0.077 0.000 1.199 41 L CA -1.538 53.331 54.840 0.049 0.000 0.818 41 L CB 0.629 42.531 42.059 -0.260 0.000 1.102 41 L HN 0.515 8.745 8.230 0.000 0.000 0.473 42 P HA 0.369 4.789 4.420 0.000 0.000 0.278 42 P C -0.390 176.910 177.300 0.000 0.000 1.238 42 P CA -0.018 63.098 63.100 0.025 0.000 0.794 42 P CB 1.675 33.384 31.700 0.014 0.000 0.955 43 G N -0.155 108.644 108.800 -0.003 0.000 2.317 43 G HA2 0.552 4.512 3.960 -0.001 0.000 0.293 43 G HA3 0.552 4.512 3.960 -0.001 0.000 0.293 43 G C -1.156 173.704 174.900 -0.067 0.000 1.287 43 G CA 0.043 45.122 45.100 -0.035 0.000 0.850 43 G HN 0.782 9.072 8.290 0.000 0.000 0.515 44 G N -1.899 106.827 108.800 -0.123 0.000 2.342 44 G HA2 0.594 4.553 3.960 -0.001 0.000 0.297 44 G HA3 0.594 4.553 3.960 -0.001 0.000 0.297 44 G C -1.391 173.378 174.900 -0.218 0.000 1.313 44 G CA -0.755 44.235 45.100 -0.184 0.000 0.830 44 G HN 0.785 9.075 8.290 0.000 0.000 0.506 45 F N 0.062 120.022 119.950 0.016 0.000 2.459 45 F HA 0.456 4.983 4.527 -0.001 0.000 0.346 45 F C 1.143 176.956 175.800 0.021 0.000 1.128 45 F CA -0.202 57.806 58.000 0.014 0.000 1.268 45 F CB 1.358 40.366 39.000 0.014 0.000 1.161 45 F HN 0.140 8.440 8.300 0.000 0.000 0.583 46 V N 2.821 122.868 119.914 0.221 0.000 2.498 46 V HA 0.155 4.274 4.120 -0.001 0.000 0.279 46 V C 0.050 176.219 176.094 0.125 0.000 1.048 46 V CA -0.846 61.536 62.300 0.137 0.000 0.967 46 V CB 0.938 32.828 31.823 0.111 0.000 0.988 46 V HN 0.668 8.858 8.190 0.000 0.000 0.473 47 E N 2.605 122.857 120.200 0.087 0.000 2.283 47 E HA 0.390 4.739 4.350 -0.001 0.000 0.271 47 E C -0.777 175.848 176.600 0.041 0.000 1.031 47 E CA -0.820 55.615 56.400 0.059 0.000 0.868 47 E CB 1.821 31.550 29.700 0.048 0.000 1.094 47 E HN 0.441 8.801 8.360 0.000 0.000 0.401 48 V N 2.251 122.181 119.914 0.026 0.000 2.557 48 V HA 0.155 4.274 4.120 -0.001 0.000 0.301 48 V C 1.321 177.426 176.094 0.018 0.000 1.026 48 V CA 1.813 64.124 62.300 0.019 0.000 1.137 48 V CB 0.142 31.970 31.823 0.009 0.000 0.917 48 V HN 1.101 9.291 8.190 0.000 0.000 0.484 49 G N 3.862 112.673 108.800 0.019 0.000 2.238 49 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 49 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 49 G C -0.013 174.897 174.900 0.017 0.000 0.996 49 G CA 0.083 45.193 45.100 0.015 0.000 0.632 49 G HN 0.826 9.116 8.290 0.000 0.000 0.503 50 E N 0.681 120.894 120.200 0.023 0.000 2.207 50 E HA 0.772 5.122 4.350 -0.001 0.000 0.270 50 E C 0.042 176.660 176.600 0.029 0.000 0.927 50 E CA -1.237 55.176 56.400 0.021 0.000 0.799 50 E CB 1.622 31.334 29.700 0.021 0.000 1.172 50 E HN 0.359 8.719 8.360 0.000 0.000 0.404 51 R N 0.917 121.429 120.500 0.021 0.000 2.679 51 R HA 0.090 4.430 4.340 -0.001 0.000 0.269 51 R C 1.062 177.390 176.300 0.046 0.000 1.076 51 R CA -0.377 55.742 56.100 0.031 0.000 1.160 51 R CB 0.570 30.877 30.300 0.011 0.000 1.054 51 R HN 0.418 8.688 8.270 0.000 0.000 0.507 52 V N 1.929 121.901 119.914 0.098 0.000 2.392 52 V HA -0.245 3.874 4.120 -0.001 0.000 0.249 52 V C 1.676 177.813 176.094 0.072 0.000 1.059 52 V CA 1.945 64.343 62.300 0.163 0.000 1.051 52 V CB -0.533 31.489 31.823 0.331 0.000 0.658 52 V HN 0.710 8.900 8.190 0.000 0.000 0.455 53 E N 0.047 120.204 120.200 -0.072 0.000 2.204 53 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 53 E C 2.178 178.660 176.600 -0.197 0.000 0.990 53 E CA 1.149 57.349 56.400 -0.334 0.000 0.821 53 E CB -0.181 29.280 29.700 -0.398 0.000 0.750 53 E HN 0.697 9.057 8.360 0.000 0.000 0.477 54 E N 0.268 120.412 120.200 -0.093 0.000 2.112 54 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 54 E C 2.082 178.660 176.600 -0.036 0.000 0.979 54 E CA 0.768 57.132 56.400 -0.060 0.000 0.814 54 E CB -0.099 29.583 29.700 -0.030 0.000 0.762 54 E HN 0.268 8.628 8.360 0.000 0.000 0.460 55 A N 1.776 124.591 122.820 -0.007 0.000 1.902 55 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 55 A C 2.419 180.005 177.584 0.004 0.000 1.181 55 A CA 1.643 53.692 52.037 0.020 0.000 0.623 55 A CB -0.641 18.393 19.000 0.058 0.000 0.818 55 A HN 0.280 8.430 8.150 0.000 0.000 0.443 56 A N 0.016 122.823 122.820 -0.022 0.000 1.877 56 A HA 0.115 4.435 4.320 -0.001 0.000 0.216 56 A C 2.550 180.097 177.584 -0.060 0.000 1.186 56 A CA 2.333 54.345 52.037 -0.041 0.000 0.620 56 A CB -1.193 17.717 19.000 -0.150 0.000 0.822 56 A HN 1.130 9.280 8.150 0.000 0.000 0.443 57 A N -0.291 122.474 122.820 -0.092 0.000 1.892 57 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 57 A C 2.274 179.838 177.584 -0.035 0.000 1.188 57 A CA 2.069 54.063 52.037 -0.071 0.000 0.631 57 A CB -0.564 18.388 19.000 -0.079 0.000 0.822 57 A HN 0.597 8.747 8.150 0.000 0.000 0.447 58 R N -0.205 120.282 120.500 -0.022 0.000 2.073 58 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 58 R C 0.606 176.909 176.300 0.005 0.000 1.134 58 R CA 1.197 57.295 56.100 -0.003 0.000 0.952 58 R CB -0.208 30.097 30.300 0.007 0.000 0.850 58 R HN 0.480 8.750 8.270 0.000 0.000 0.433 62 E N 1.390 121.596 120.200 0.010 0.000 2.051 62 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 62 E C 1.266 177.876 176.600 0.017 0.000 0.991 62 E CA 2.031 58.441 56.400 0.017 0.000 0.799 62 E CB 0.145 29.860 29.700 0.025 0.000 0.748 62 E HN 0.430 8.790 8.360 0.000 0.000 0.449 63 E N -0.967 119.243 120.200 0.017 0.000 2.190 63 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 63 E C 1.649 178.254 176.600 0.009 0.000 0.978 63 E CA 1.482 57.891 56.400 0.016 0.000 0.839 63 E CB 0.251 29.964 29.700 0.022 0.000 0.787 63 E HN 0.346 8.706 8.360 0.000 0.000 0.473 64 T N -3.867 110.691 114.554 0.007 0.000 2.959 64 T HA 0.294 4.643 4.350 -0.001 0.000 0.254 64 T C 1.579 176.279 174.700 0.001 0.000 1.003 64 T CA 0.482 62.584 62.100 0.003 0.000 0.950 64 T CB 0.888 69.758 68.868 0.004 0.000 1.090 64 T HN 0.217 8.457 8.240 0.000 0.000 0.503 65 G N 1.623 110.425 108.800 0.002 0.000 2.168 65 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.263 65 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.263 65 G C -0.068 174.833 174.900 0.002 0.000 0.977 65 G CA 0.538 45.639 45.100 0.002 0.000 0.659 65 G HN 0.662 8.952 8.290 0.000 0.000 0.533 66 L N -0.206 121.020 121.223 0.004 0.000 2.360 66 L HA 0.652 4.992 4.340 -0.001 0.000 0.271 66 L C 0.446 177.318 176.870 0.005 0.000 1.057 66 L CA -0.989 53.856 54.840 0.009 0.000 0.803 66 L CB 1.411 43.479 42.059 0.016 0.000 1.207 66 L HN 0.094 8.324 8.230 0.000 0.000 0.445 67 E N 1.779 121.983 120.200 0.007 0.000 2.014 67 E HA 0.296 4.645 4.350 -0.001 0.000 0.275 67 E C -1.311 175.291 176.600 0.004 0.000 0.997 67 E CA -0.393 56.007 56.400 -0.001 0.000 0.804 67 E CB 0.897 30.596 29.700 -0.002 0.000 1.090 67 E HN 0.223 8.583 8.360 0.000 0.000 0.401 68 V N 5.773 125.684 119.914 -0.006 0.000 2.383 68 V HA 0.373 4.493 4.120 -0.001 0.000 0.275 68 V C 0.411 176.492 176.094 -0.021 0.000 1.036 68 V CA -0.724 61.576 62.300 0.000 0.000 0.889 68 V CB 1.242 33.063 31.823 -0.003 0.000 0.985 68 V HN 0.551 8.741 8.190 0.000 0.000 0.459 69 R N 5.356 125.854 120.500 -0.002 0.000 2.196 69 R HA 0.446 4.786 4.340 -0.001 0.000 0.340 69 R C -0.645 175.659 176.300 0.006 0.000 1.043 69 R CA -0.578 55.514 56.100 -0.013 0.000 0.883 69 R CB 0.416 30.715 30.300 -0.001 0.000 1.078 69 R HN 0.702 8.972 8.270 0.000 0.000 0.462 70 L N 4.302 125.492 121.223 -0.056 0.000 2.455 70 L HA 0.053 4.393 4.340 -0.001 0.000 0.272 70 L C 0.962 177.877 176.870 0.075 0.000 1.174 70 L CA 0.053 54.864 54.840 -0.048 0.000 0.869 70 L CB 0.682 42.560 42.059 -0.302 0.000 1.130 70 L HN 0.791 9.021 8.230 0.000 0.000 0.474 71 H N 2.265 121.372 119.070 0.062 0.000 2.594 71 H HA 0.224 4.780 4.556 -0.001 0.000 0.274 71 H C -0.124 175.289 175.328 0.142 0.000 0.982 71 H CA 0.328 56.430 56.048 0.089 0.000 1.228 71 H CB 0.742 30.565 29.762 0.102 0.000 1.447 71 H HN 0.523 8.803 8.280 0.000 0.000 0.485 72 K N 0.333 120.821 120.400 0.147 0.000 2.543 72 K HA 0.321 4.641 4.320 -0.001 0.000 0.255 72 K C -1.660 175.083 176.600 0.238 0.000 0.934 72 K CA -0.820 55.532 56.287 0.107 0.000 0.810 72 K CB 1.282 33.826 32.500 0.073 0.000 1.315 72 K HN 0.112 8.362 8.250 0.000 0.000 0.433 76 V N 0.814 120.483 119.914 -0.408 0.000 2.407 76 V HA 0.495 4.614 4.120 -0.001 0.000 0.291 76 V C -1.269 174.577 176.094 -0.413 0.000 1.018 76 V CA -0.672 61.455 62.300 -0.288 0.000 0.842 76 V CB 1.057 32.755 31.823 -0.207 0.000 0.996 76 V HN 0.612 8.802 8.190 0.000 0.000 0.426 77 Y N 2.774 123.036 120.300 -0.063 0.000 2.331 77 Y HA 0.424 4.973 4.550 -0.002 0.000 0.338 77 Y C 1.084 176.991 175.900 0.012 0.000 0.976 77 Y CA -0.375 57.715 58.100 -0.017 0.000 1.137 77 Y CB 2.088 40.540 38.460 -0.014 0.000 1.172 77 Y HN 0.681 8.961 8.280 0.000 0.000 0.478 78 S N -0.446 115.333 115.700 0.131 0.000 2.819 78 S HA 0.050 4.519 4.470 -0.001 0.000 0.249 78 S C -0.300 174.451 174.600 0.252 0.000 1.030 78 S CA -0.663 57.644 58.200 0.178 0.000 1.052 78 S CB -0.051 63.216 63.200 0.113 0.000 1.017 78 S HN 0.655 8.965 8.310 0.000 0.000 0.576 79 D N 3.506 124.013 120.400 0.180 0.000 2.520 79 D HA 0.105 4.744 4.640 -0.001 0.000 0.243 79 D C -1.490 174.850 176.300 0.068 0.000 1.160 79 D CA -1.135 52.931 54.000 0.111 0.000 0.877 79 D CB 1.223 42.089 40.800 0.109 0.000 1.150 79 D HN 0.049 8.419 8.370 0.000 0.000 0.494 80 P HA -0.151 4.269 4.420 0.000 0.000 0.217 80 P C 0.506 177.726 177.300 -0.134 0.000 1.148 80 P CA 1.113 63.954 63.100 -0.432 0.000 0.834 80 P CB 0.286 31.738 31.700 -0.413 0.000 0.783 81 E N -1.155 119.027 120.200 -0.030 0.000 2.444 81 E HA 0.016 4.366 4.350 -0.001 0.000 0.191 81 E C 1.775 178.422 176.600 0.078 0.000 1.041 81 E CA 0.051 56.465 56.400 0.023 0.000 0.883 81 E CB -0.256 29.451 29.700 0.013 0.000 1.024 81 E HN 0.487 8.847 8.360 0.000 0.000 0.470 82 R N 0.456 121.024 120.500 0.113 0.000 2.092 82 R HA 0.005 4.345 4.340 -0.001 0.000 0.231 82 R C 0.625 177.057 176.300 0.220 0.000 1.119 82 R CA 0.891 57.083 56.100 0.153 0.000 0.970 82 R CB 0.042 30.438 30.300 0.159 0.000 0.864 82 R HN -0.146 8.124 8.270 0.000 0.000 0.440 83 D N 0.903 121.434 120.400 0.217 0.000 2.408 83 D HA 0.187 4.827 4.640 -0.001 0.000 0.243 83 D C -1.736 174.694 176.300 0.217 0.000 1.075 83 D CA -2.611 51.566 54.000 0.295 0.000 0.832 83 D CB 2.232 43.163 40.800 0.220 0.000 1.162 83 D HN -0.079 8.291 8.370 0.000 0.000 0.515 84 P HA -0.017 4.403 4.420 0.000 0.000 0.225 84 P C 0.940 178.312 177.300 0.122 0.000 1.156 84 P CA 0.397 63.565 63.100 0.113 0.000 0.787 84 P CB 0.669 32.403 31.700 0.057 0.000 0.802 85 R N -0.250 120.356 120.500 0.175 0.000 2.189 85 R HA 0.301 4.641 4.340 -0.001 0.000 0.218 85 R C 1.035 177.420 176.300 0.142 0.000 1.074 85 R CA 0.924 57.122 56.100 0.163 0.000 0.991 85 R CB -0.063 30.374 30.300 0.229 0.000 0.883 85 R HN 0.206 8.476 8.270 0.000 0.000 0.457 86 A N -0.899 122.020 122.820 0.165 0.000 2.330 86 A HA 0.073 4.392 4.320 -0.001 0.000 0.294 86 A C -1.698 176.018 177.584 0.219 0.000 1.004 86 A CA -0.812 51.318 52.037 0.155 0.000 0.569 86 A CB 0.003 19.080 19.000 0.129 0.000 1.464 86 A HN 0.352 8.502 8.150 0.000 0.000 0.565 87 H N 0.334 119.455 119.070 0.085 0.000 2.934 87 H HA 0.527 5.083 4.556 -0.001 0.000 0.273 87 H C -1.068 174.323 175.328 0.105 0.000 1.121 87 H CA -0.111 55.986 56.048 0.082 0.000 1.451 87 H CB 0.269 30.067 29.762 0.059 0.000 1.469 87 H HN 0.438 8.718 8.280 0.000 0.000 0.476 88 V N 6.650 126.715 119.914 0.251 0.000 2.495 88 V HA 0.171 4.290 4.120 -0.001 0.000 0.298 88 V C -0.245 175.880 176.094 0.051 0.000 1.031 88 V CA -0.827 61.549 62.300 0.126 0.000 0.871 88 V CB 1.731 33.649 31.823 0.158 0.000 0.988 88 V HN 0.470 8.660 8.190 0.000 0.000 0.432 89 V N 3.700 123.593 119.914 -0.035 0.000 2.398 89 V HA 0.535 4.654 4.120 -0.001 0.000 0.286 89 V C 0.234 176.317 176.094 -0.019 0.000 1.026 89 V CA -0.145 62.139 62.300 -0.026 0.000 0.868 89 V CB 1.904 33.676 31.823 -0.085 0.000 0.982 89 V HN 0.898 9.088 8.190 0.000 0.000 0.443 90 S N 4.378 120.079 115.700 0.002 0.000 2.454 90 S HA 0.637 5.106 4.470 -0.001 0.000 0.306 90 S C -0.758 173.822 174.600 -0.032 0.000 1.100 90 S CA -0.542 57.641 58.200 -0.029 0.000 1.087 90 S CB 1.558 64.725 63.200 -0.056 0.000 1.019 90 S HN 0.451 8.761 8.310 0.000 0.000 0.480 91 V N 5.840 125.702 119.914 -0.087 0.000 2.385 91 V HA 0.381 4.500 4.120 -0.001 0.000 0.269 91 V C -0.190 175.714 176.094 -0.316 0.000 1.043 91 V CA -0.529 61.633 62.300 -0.231 0.000 0.906 91 V CB 1.193 32.877 31.823 -0.232 0.000 0.995 91 V HN 0.750 8.940 8.190 0.000 0.000 0.467 92 V N 5.223 124.932 119.914 -0.341 0.000 2.394 92 V HA 0.476 4.595 4.120 -0.001 0.000 0.282 92 V C -0.545 175.288 176.094 -0.434 0.000 1.031 92 V CA -0.620 61.518 62.300 -0.270 0.000 0.881 92 V CB 1.321 33.095 31.823 -0.081 0.000 0.982 92 V HN 0.891 9.081 8.190 0.000 0.000 0.451 93 W N 4.073 125.322 121.300 -0.084 0.000 2.719 93 W HA 0.772 5.433 4.660 0.002 0.000 0.352 93 W C -0.411 176.036 176.519 -0.120 0.000 1.085 93 W CA -0.666 56.630 57.345 -0.082 0.000 1.187 93 W CB 1.248 30.677 29.460 -0.051 0.000 1.417 93 W HN 0.302 8.482 8.180 0.000 0.000 0.557 94 I N 2.040 122.715 120.570 0.175 0.000 2.404 94 I HA 0.736 4.906 4.170 -0.001 0.000 0.293 94 I C 0.505 176.729 176.117 0.178 0.000 0.992 94 I CA -0.426 60.913 61.300 0.064 0.000 1.149 94 I CB 1.222 39.272 38.000 0.083 0.000 1.315 94 I HN 0.563 8.773 8.210 0.000 0.000 0.446 95 G N 4.375 113.249 108.800 0.124 0.000 2.798 95 G HA2 0.574 4.534 3.960 -0.001 0.000 0.286 95 G HA3 0.574 4.534 3.960 -0.001 0.000 0.286 95 G C -1.803 173.191 174.900 0.156 0.000 1.389 95 G CA -0.409 44.773 45.100 0.137 0.000 0.894 95 G HN 0.475 8.765 8.290 0.000 0.000 0.488 96 D N -0.486 120.002 120.400 0.148 0.000 2.671 96 D HA 0.637 5.277 4.640 -0.001 0.000 0.232 96 D C -0.563 175.837 176.300 0.167 0.000 1.114 96 D CA -0.137 53.996 54.000 0.222 0.000 0.858 96 D CB 2.437 43.322 40.800 0.142 0.000 1.544 96 D HN 0.673 9.043 8.370 0.000 0.000 0.471 97 A N 1.496 124.467 122.820 0.252 0.000 2.549 97 A HA 0.522 4.842 4.320 -0.001 0.000 0.297 97 A C -0.970 176.739 177.584 0.209 0.000 1.061 97 A CA -0.724 51.410 52.037 0.162 0.000 0.690 97 A CB 2.316 21.381 19.000 0.108 0.000 1.287 97 A HN 0.329 8.479 8.150 0.000 0.000 0.402 98 Q N 0.093 119.966 119.800 0.122 0.000 2.306 98 Q HA 0.744 5.084 4.340 -0.001 0.000 0.269 98 Q C 0.377 176.422 176.000 0.075 0.000 1.053 98 Q CA 0.417 56.291 55.803 0.118 0.000 0.879 98 Q CB 1.913 30.690 28.738 0.066 0.000 1.344 98 Q HN 2.233 10.503 8.270 0.000 0.000 0.464 99 G N 0.918 109.755 108.800 0.062 0.000 2.610 99 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.304 99 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.304 99 G C -1.092 173.823 174.900 0.025 0.000 1.309 99 G CA -0.449 44.673 45.100 0.036 0.000 0.906 99 G HN 0.566 8.856 8.290 0.000 0.000 0.521 100 E N 0.929 121.135 120.200 0.011 0.000 2.158 100 E HA 0.563 4.913 4.350 -0.001 0.000 0.271 100 E C -2.002 174.596 176.600 -0.004 0.000 0.911 100 E CA -1.961 54.438 56.400 -0.001 0.000 0.767 100 E CB 1.662 31.358 29.700 -0.006 0.000 1.120 100 E HN 0.422 8.782 8.360 0.000 0.000 0.405 101 P HA 0.075 4.495 4.420 0.000 0.000 0.275 101 P C -0.739 176.553 177.300 -0.015 0.000 1.228 101 P CA -0.333 62.760 63.100 -0.011 0.000 0.786 101 P CB 0.848 32.537 31.700 -0.018 0.000 0.927 102 K N 0.826 121.219 120.400 -0.011 0.000 2.286 102 K HA 0.264 4.583 4.320 -0.001 0.000 0.256 102 K C 1.047 177.637 176.600 -0.017 0.000 0.999 102 K CA -0.301 55.979 56.287 -0.011 0.000 0.908 102 K CB -0.008 32.488 32.500 -0.006 0.000 0.981 102 K HN 0.326 8.576 8.250 0.000 0.000 0.500 103 A N 1.136 123.945 122.820 -0.018 0.000 2.015 103 A HA 0.149 4.468 4.320 -0.001 0.000 0.219 103 A C 1.108 178.679 177.584 -0.023 0.000 1.163 103 A CA 1.253 53.275 52.037 -0.024 0.000 0.646 103 A CB -1.183 17.803 19.000 -0.022 0.000 0.806 103 A HN 1.270 9.420 8.150 0.000 0.000 0.448 104 G N -1.345 107.445 108.800 -0.017 0.000 2.661 104 G HA2 0.169 4.128 3.960 -0.001 0.000 0.685 104 G HA3 0.169 4.128 3.960 -0.001 0.000 0.685 104 G C 0.039 174.928 174.900 -0.018 0.000 1.298 104 G CA -0.054 45.036 45.100 -0.016 0.000 0.855 104 G HN 1.569 9.859 8.290 0.000 0.000 0.560 105 S N -0.966 114.722 115.700 -0.021 0.000 2.655 105 S HA 0.527 4.997 4.470 -0.001 0.000 0.265 105 S C 1.113 175.684 174.600 -0.049 0.000 1.240 105 S CA 0.859 59.044 58.200 -0.024 0.000 0.986 105 S CB 1.734 64.925 63.200 -0.014 0.000 0.985 105 S HN 1.231 9.541 8.310 0.000 0.000 0.562 106 D N 0.720 121.091 120.400 -0.049 0.000 2.178 106 D HA -0.058 4.581 4.640 -0.001 0.000 0.201 106 D C 1.864 178.075 176.300 -0.148 0.000 0.980 106 D CA 1.583 55.542 54.000 -0.068 0.000 0.842 106 D CB -0.455 40.323 40.800 -0.037 0.000 0.948 106 D HN 0.658 9.028 8.370 0.000 0.000 0.472 107 A N -0.589 122.096 122.820 -0.226 0.000 2.016 107 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 107 A C 0.842 178.230 177.584 -0.326 0.000 1.162 107 A CA 0.629 52.360 52.037 -0.509 0.000 0.662 107 A CB 0.133 18.648 19.000 -0.810 0.000 0.812 107 A HN 0.137 8.287 8.150 0.000 0.000 0.450 108 K N 0.903 121.207 120.400 -0.161 0.000 2.701 108 K HA 0.236 4.555 4.320 -0.001 0.000 0.212 108 K C -1.330 175.240 176.600 -0.049 0.000 1.035 108 K CA -0.193 56.044 56.287 -0.083 0.000 1.048 108 K CB 1.366 33.844 32.500 -0.037 0.000 1.234 108 K HN 0.178 8.428 8.250 0.000 0.000 0.540 109 K N 1.537 121.909 120.400 -0.048 0.000 2.276 109 K HA 0.220 4.540 4.320 -0.001 0.000 0.283 109 K C 0.030 176.620 176.600 -0.018 0.000 1.044 109 K CA -0.511 55.755 56.287 -0.033 0.000 0.944 109 K CB 1.416 33.895 32.500 -0.036 0.000 1.012 109 K HN 0.093 8.343 8.250 0.000 0.000 0.472 110 V N 4.634 124.536 119.914 -0.021 0.000 2.530 110 V HA 0.128 4.247 4.120 -0.001 0.000 0.282 110 V C 0.156 176.225 176.094 -0.042 0.000 1.048 110 V CA -0.075 62.214 62.300 -0.019 0.000 0.997 110 V CB 0.716 32.527 31.823 -0.021 0.000 0.987 110 V HN 0.614 8.804 8.190 0.000 0.000 0.477 111 K N 3.741 124.117 120.400 -0.039 0.000 2.443 111 K HA 0.570 4.890 4.320 -0.001 0.000 0.252 111 K C -1.324 175.184 176.600 -0.153 0.000 0.933 111 K CA -0.633 55.575 56.287 -0.132 0.000 0.792 111 K CB 2.516 34.945 32.500 -0.119 0.000 1.185 111 K HN 0.379 8.629 8.250 0.000 0.000 0.425 112 V N 3.855 123.613 119.914 -0.259 0.000 2.394 112 V HA 0.373 4.493 4.120 -0.001 0.000 0.282 112 V C -1.000 174.900 176.094 -0.323 0.000 1.031 112 V CA -0.685 61.494 62.300 -0.203 0.000 0.881 112 V CB 0.579 32.296 31.823 -0.176 0.000 0.982 112 V HN 0.547 8.737 8.190 0.000 0.000 0.451 113 Y N 3.302 123.549 120.300 -0.088 0.000 2.409 113 Y HA 0.556 5.107 4.550 0.000 0.000 0.343 113 Y C 0.691 176.528 175.900 -0.104 0.000 0.973 113 Y CA -0.859 57.196 58.100 -0.075 0.000 1.064 113 Y CB 1.673 40.111 38.460 -0.037 0.000 1.207 113 Y HN 0.505 8.785 8.280 0.000 0.000 0.452 114 R N 2.808 123.348 120.500 0.067 0.000 2.643 114 R HA 0.141 4.480 4.340 -0.001 0.000 0.270 114 R C 0.969 177.314 176.300 0.075 0.000 1.061 114 R CA -0.101 55.992 56.100 -0.011 0.000 1.107 114 R CB 0.488 30.782 30.300 -0.009 0.000 0.999 114 R HN 0.811 9.081 8.270 0.000 0.000 0.460 115 L N 1.894 123.175 121.223 0.096 0.000 2.127 115 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 115 L C 1.274 178.201 176.870 0.095 0.000 1.089 115 L CA 1.407 56.336 54.840 0.148 0.000 0.757 115 L CB -0.271 41.930 42.059 0.236 0.000 0.899 115 L HN 0.625 8.855 8.230 0.000 0.000 0.434 116 E N -0.381 119.864 120.200 0.075 0.000 2.481 116 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 116 E C 1.048 177.672 176.600 0.040 0.000 1.047 116 E CA 0.418 56.848 56.400 0.050 0.000 0.867 116 E CB 0.106 29.831 29.700 0.042 0.000 0.858 116 E HN 0.309 8.669 8.360 0.000 0.000 0.513 117 E N -0.088 120.145 120.200 0.056 0.000 2.693 117 E HA 0.180 4.529 4.350 -0.001 0.000 0.214 117 E C -0.025 176.580 176.600 0.009 0.000 0.990 117 E CA -0.189 56.248 56.400 0.063 0.000 1.047 117 E CB 0.359 30.128 29.700 0.115 0.000 1.039 117 E HN 0.278 8.638 8.360 0.000 0.000 0.475 118 I N 4.218 124.742 120.570 -0.077 0.000 2.556 118 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 118 I C -1.776 174.186 176.117 -0.259 0.000 1.114 118 I CA -1.388 59.725 61.300 -0.312 0.000 1.418 118 I CB 0.414 38.299 38.000 -0.193 0.000 1.394 118 I HN -0.257 7.953 8.210 0.000 0.000 0.552 119 P HA 0.161 4.581 4.420 0.000 0.000 0.256 119 P C 0.800 178.012 177.300 -0.148 0.000 1.689 119 P CA -0.205 62.783 63.100 -0.188 0.000 1.124 119 P CB 0.517 32.116 31.700 -0.168 0.000 1.766 120 L N 1.122 122.286 121.223 -0.098 0.000 2.051 120 L HA -0.191 4.149 4.340 -0.001 0.000 0.214 120 L C 1.383 178.225 176.870 -0.047 0.000 1.076 120 L CA 1.573 56.377 54.840 -0.060 0.000 0.758 120 L CB -0.656 41.385 42.059 -0.031 0.000 0.890 120 L HN 0.216 8.446 8.230 0.000 0.000 0.433 121 D N -0.480 119.893 120.400 -0.045 0.000 2.336 121 D HA -0.046 4.593 4.640 -0.001 0.000 0.229 121 D C 1.774 178.046 176.300 -0.046 0.000 1.061 121 D CA 0.504 54.482 54.000 -0.037 0.000 0.875 121 D CB 0.161 40.944 40.800 -0.028 0.000 0.904 121 D HN 0.225 8.595 8.370 0.000 0.000 0.525 122 K N -0.085 120.279 120.400 -0.059 0.000 2.361 122 K HA 0.164 4.484 4.320 -0.001 0.000 0.194 122 K C 0.851 177.413 176.600 -0.064 0.000 1.032 122 K CA -0.114 56.137 56.287 -0.061 0.000 1.048 122 K CB 0.820 33.279 32.500 -0.067 0.000 0.842 122 K HN 0.189 8.439 8.250 0.000 0.000 0.526 123 L N 2.317 123.506 121.223 -0.056 0.000 2.453 123 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 123 L C 0.697 177.524 176.870 -0.071 0.000 1.182 123 L CA -0.449 54.371 54.840 -0.034 0.000 0.858 123 L CB 0.538 42.605 42.059 0.014 0.000 1.120 123 L HN -0.172 8.058 8.230 0.000 0.000 0.474 124 V N 0.125 119.958 119.914 -0.136 0.000 3.345 124 V HA 0.624 4.744 4.120 -0.001 0.000 0.308 124 V C 0.368 176.299 176.094 -0.271 0.000 1.168 124 V CA -0.788 61.337 62.300 -0.290 0.000 1.024 124 V CB 1.186 32.699 31.823 -0.516 0.000 1.211 124 V HN 0.780 8.970 8.190 0.000 0.000 0.461 125 F N -0.589 119.226 119.950 -0.225 0.000 2.182 125 F HA -0.238 4.288 4.527 -0.002 0.000 0.318 125 F C 1.128 176.860 175.800 -0.113 0.000 0.130 125 F CA 1.646 59.514 58.000 -0.219 0.000 0.911 125 F CB -1.315 37.399 39.000 -0.477 0.000 4.132 125 F HN 0.948 9.248 8.300 0.000 0.000 0.139 126 D N -0.792 119.739 120.400 0.218 0.000 2.491 126 D HA 0.125 4.765 4.640 -0.001 0.000 0.228 126 D C 0.955 177.347 176.300 0.154 0.000 1.183 126 D CA 0.294 54.375 54.000 0.135 0.000 0.827 126 D CB -1.205 39.656 40.800 0.102 0.000 0.989 126 D HN 0.788 9.158 8.370 0.000 0.000 0.494 127 H N 0.252 119.331 119.070 0.014 0.000 2.521 127 H HA -0.023 4.532 4.556 -0.001 0.000 0.286 127 H C 1.877 177.172 175.328 -0.054 0.000 1.034 127 H CA 0.677 56.697 56.048 -0.046 0.000 1.278 127 H CB 0.640 30.414 29.762 0.020 0.000 1.386 127 H HN 0.155 8.435 8.280 0.000 0.000 0.567 128 K N 1.833 122.285 120.400 0.086 0.000 2.062 128 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 128 K C 1.802 178.416 176.600 0.024 0.000 1.051 128 K CA 1.010 57.320 56.287 0.039 0.000 0.941 128 K CB 0.219 32.734 32.500 0.025 0.000 0.719 128 K HN 0.158 8.408 8.250 0.000 0.000 0.440 129 K N 0.549 120.957 120.400 0.014 0.000 2.057 129 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 129 K C 2.138 178.721 176.600 -0.028 0.000 1.049 129 K CA 1.556 57.853 56.287 0.016 0.000 0.931 129 K CB -0.136 32.386 32.500 0.037 0.000 0.714 129 K HN 0.181 8.431 8.250 0.000 0.000 0.440 130 I N 1.039 121.493 120.570 -0.194 0.000 2.179 130 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 130 I C 2.283 178.365 176.117 -0.059 0.000 1.088 130 I CA 1.337 62.436 61.300 -0.334 0.000 1.357 130 I CB -0.265 37.363 38.000 -0.621 0.000 1.051 130 I HN 0.125 8.335 8.210 0.000 0.000 0.409 131 I N 0.391 120.948 120.570 -0.022 0.000 2.315 131 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 131 I C 2.454 178.674 176.117 0.172 0.000 1.117 131 I CA 1.289 62.647 61.300 0.095 0.000 1.404 131 I CB -0.188 37.846 38.000 0.057 0.000 1.071 131 I HN 0.219 8.429 8.210 0.000 0.000 0.419 132 L N 0.184 121.470 121.223 0.105 0.000 2.093 132 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 132 L C 2.129 179.077 176.870 0.129 0.000 1.085 132 L CA 1.200 56.099 54.840 0.099 0.000 0.755 132 L CB -0.602 41.496 42.059 0.066 0.000 0.904 132 L HN 0.254 8.484 8.230 0.000 0.000 0.435 133 D N -0.302 120.199 120.400 0.168 0.000 2.117 133 D HA -0.228 4.412 4.640 -0.001 0.000 0.197 133 D C 1.854 178.348 176.300 0.324 0.000 0.987 133 D CA 1.182 55.322 54.000 0.232 0.000 0.829 133 D CB -0.161 40.824 40.800 0.308 0.000 0.961 133 D HN 0.206 8.576 8.370 0.000 0.000 0.460 134 F N 1.428 121.490 119.950 0.187 0.000 2.075 134 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 134 F C 2.105 178.047 175.800 0.237 0.000 1.113 134 F CA 1.178 59.318 58.000 0.234 0.000 1.218 134 F CB -0.515 38.527 39.000 0.070 0.000 0.984 134 F HN -0.116 8.184 8.300 0.000 0.000 0.472 135 L N 0.116 121.296 121.223 -0.072 0.000 2.131 135 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 135 L C 2.100 178.882 176.870 -0.147 0.000 1.092 135 L CA 1.492 56.214 54.840 -0.198 0.000 0.759 135 L CB -0.654 41.401 42.059 -0.007 0.000 0.903 135 L HN 0.124 8.354 8.230 0.000 0.000 0.435 136 K N -0.162 120.207 120.400 -0.052 0.000 2.444 136 K HA 0.138 4.457 4.320 -0.001 0.000 0.193 136 K C 1.170 177.712 176.600 -0.097 0.000 1.024 136 K CA 0.545 56.801 56.287 -0.052 0.000 1.077 136 K CB 0.319 32.816 32.500 -0.004 0.000 0.833 136 K HN 0.355 8.605 8.250 0.000 0.000 0.517 137 G N 2.380 111.103 108.800 -0.128 0.000 2.179 137 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 137 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 137 G C -0.340 174.318 174.900 -0.403 0.000 1.010 137 G CA -0.123 44.765 45.100 -0.353 0.000 0.736 137 G HN 0.274 8.564 8.290 0.000 0.000 0.513 138 N N 0.570 119.220 118.700 -0.084 0.000 3.178 138 N HA 0.470 5.210 4.740 -0.001 0.000 0.300 138 N C -0.053 175.538 175.510 0.135 0.000 1.242 138 N CA 0.809 53.857 53.050 -0.002 0.000 1.192 138 N CB -0.452 38.081 38.487 0.078 0.000 1.463 138 N HN 0.840 9.220 8.380 0.000 0.000 0.539 139 Y N 0.000 120.319 120.300 0.032 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 139 Y CB 0.000 38.501 38.460 0.069 0.000 1.050 139 Y HN 0.000 8.280 8.280 0.000 0.000 0.758