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 1w6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEGGAADLD TQRSDIATLL KTSLRKGDTW YLVDSRWFKQ WKKYVGFDSW DATA SEQUENCE DKYQMGDQNV YPGPIDNSGL LKDGDAQSLK EHLIDELDYI LLPTEGWNKL DATA SEQUENCE VSWYTLMEGQ EPIARKVVEQ 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 1 M HA 0.000 4.449 4.480 -0.051 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 A N 3.951 126.737 122.820 -0.056 0.000 2.274 2 A HA 0.334 4.628 4.320 -0.044 0.000 0.297 2 A C -1.337 176.213 177.584 -0.057 0.000 1.191 2 A CA 0.002 52.007 52.037 -0.054 0.000 0.889 2 A CB 0.942 19.907 19.000 -0.059 0.000 1.294 2 A HN 0.753 9.328 8.150 -0.068 -0.465 0.506 3 E N -3.369 116.801 120.200 -0.050 0.000 6.456 3 E HA -0.212 4.114 4.350 -0.041 0.000 0.224 3 E C 0.035 176.609 176.600 -0.044 0.000 1.370 3 E CA 0.208 56.577 56.400 -0.052 0.000 1.397 3 E CB -0.558 29.095 29.700 -0.078 0.000 0.962 3 E HN -0.009 8.327 8.360 -0.041 0.000 0.301 4 G N 3.096 111.876 108.800 -0.032 0.000 2.418 4 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.217 4 G HA3 -0.206 3.742 3.960 -0.021 0.000 0.217 4 G C -0.445 174.444 174.900 -0.019 0.000 1.158 4 G CA 0.463 45.550 45.100 -0.023 0.000 0.771 4 G HN 0.114 8.386 8.290 -0.031 0.000 0.545 5 G N -0.664 108.122 108.800 -0.024 0.000 2.410 5 G HA2 0.160 4.109 3.960 -0.018 0.000 0.330 5 G HA3 0.160 4.121 3.960 0.002 0.000 0.330 5 G C -1.411 173.474 174.900 -0.025 0.000 1.142 5 G CA -1.219 43.873 45.100 -0.014 0.000 0.902 5 G HN -0.433 7.838 8.290 -0.031 0.000 0.491 6 A N -0.304 122.534 122.820 0.030 0.000 6.356 6 A HA -0.257 4.246 4.320 0.306 0.000 0.233 6 A C -2.262 175.250 177.584 -0.119 0.000 2.292 6 A CA 0.348 52.405 52.037 0.034 0.000 0.696 6 A CB -0.433 18.506 19.000 -0.102 0.000 0.916 6 A HN 0.013 8.203 8.150 0.066 0.000 0.356 7 A N -0.036 122.497 122.820 -0.478 0.000 2.294 7 A HA 0.254 4.486 4.320 -0.146 0.000 0.330 7 A C -1.170 176.187 177.584 -0.378 0.000 1.133 7 A CA -1.423 50.385 52.037 -0.382 0.000 0.836 7 A CB 1.506 20.216 19.000 -0.483 0.000 1.190 7 A HN 0.098 7.577 8.150 -1.118 0.000 0.492 8 D N 0.023 120.290 120.400 -0.222 0.000 2.362 8 D HA -0.097 4.443 4.640 -0.168 0.000 0.242 8 D C 1.124 177.285 176.300 -0.231 0.000 1.132 8 D CA -0.024 53.866 54.000 -0.183 0.000 0.907 8 D CB 1.738 42.466 40.800 -0.119 0.000 1.195 8 D HN 0.124 8.401 8.370 -0.154 0.000 0.429 9 L N 3.276 124.359 121.223 -0.233 0.000 2.083 9 L HA -0.309 4.023 4.340 -0.326 -0.188 0.209 9 L C 1.839 178.565 176.870 -0.240 0.000 1.083 9 L CA 2.893 57.550 54.840 -0.305 0.000 0.752 9 L CB 0.088 41.902 42.059 -0.408 0.000 0.899 9 L HN 0.406 8.515 8.230 -0.202 0.000 0.433 10 D N -3.063 117.227 120.400 -0.183 0.000 2.178 10 D HA -0.277 4.273 4.640 -0.149 0.000 0.201 10 D C 2.129 178.385 176.300 -0.073 0.000 0.980 10 D CA 3.502 57.424 54.000 -0.130 0.000 0.842 10 D CB 0.224 40.961 40.800 -0.105 0.000 0.948 10 D HN 0.168 8.761 8.370 -0.179 -0.331 0.472 11 T N 2.404 116.916 114.554 -0.070 0.000 2.852 11 T HA -0.178 4.188 4.350 0.026 0.000 0.256 11 T C 1.637 176.378 174.700 0.068 0.000 1.038 11 T CA 3.598 65.694 62.100 -0.007 0.000 1.141 11 T CB 0.217 69.066 68.868 -0.033 0.000 0.869 11 T HN -0.493 7.532 8.240 -0.113 0.148 0.439 12 Q N 1.457 121.229 119.800 -0.046 0.000 1.985 12 Q HA -0.479 3.936 4.340 0.124 0.000 0.207 12 Q C 2.388 178.742 176.000 0.589 0.000 0.996 12 Q CA 3.913 59.785 55.803 0.114 0.000 0.851 12 Q CB -0.238 28.447 28.738 -0.089 0.000 0.921 12 Q HN 0.457 8.431 8.270 -0.184 0.186 0.418 13 R N -2.643 118.036 120.500 0.298 0.000 2.105 13 R HA -0.340 4.424 4.340 0.706 0.000 0.239 13 R C 2.566 179.125 176.300 0.432 0.000 1.135 13 R CA 2.950 59.273 56.100 0.370 0.000 0.967 13 R CB -0.878 29.398 30.300 -0.039 0.000 0.861 13 R HN -0.168 8.113 8.270 0.017 0.000 0.442 14 S N -1.753 114.080 115.700 0.222 0.000 2.395 14 S HA -0.201 4.329 4.470 0.100 0.000 0.225 14 S C 1.667 176.417 174.600 0.251 0.000 1.027 14 S CA 3.177 61.474 58.200 0.160 0.000 0.965 14 S CB -0.047 63.194 63.200 0.067 0.000 0.812 14 S HN -0.509 7.872 8.310 0.153 0.021 0.482 15 D N 1.958 122.545 120.400 0.312 0.000 2.123 15 D HA -0.184 4.595 4.640 0.231 0.000 0.200 15 D C 2.344 178.860 176.300 0.360 0.000 0.976 15 D CA 3.328 57.515 54.000 0.312 0.000 0.831 15 D CB 0.398 41.413 40.800 0.359 0.000 0.974 15 D HN 0.142 8.601 8.370 0.322 0.105 0.469 16 I N -1.181 119.695 120.570 0.510 0.000 2.439 16 I HA -0.310 4.071 4.170 0.352 0.000 0.251 16 I C 1.862 178.311 176.117 0.553 0.000 1.139 16 I CA 1.647 63.253 61.300 0.511 0.000 1.438 16 I CB -1.183 37.197 38.000 0.633 0.000 1.085 16 I HN -0.132 8.454 8.210 0.626 0.000 0.427 17 A N -0.562 122.627 122.820 0.615 0.000 1.972 17 A HA -0.277 4.467 4.320 0.707 0.000 0.219 17 A C 2.046 179.829 177.584 0.332 0.000 1.169 17 A CA 3.278 55.627 52.037 0.521 0.000 0.635 17 A CB -0.999 18.170 19.000 0.282 0.000 0.810 17 A HN -0.198 8.211 8.150 0.611 0.108 0.446 18 T N 0.072 114.790 114.554 0.274 0.000 2.951 18 T HA -0.186 4.270 4.350 0.177 0.000 0.268 18 T C 1.235 176.055 174.700 0.199 0.000 1.073 18 T CA 4.588 66.809 62.100 0.202 0.000 1.134 18 T CB -0.180 68.788 68.868 0.167 0.000 0.884 18 T HN -0.502 7.776 8.240 0.296 0.139 0.479 19 L N -1.517 119.842 121.223 0.226 0.000 2.446 19 L HA -0.065 4.345 4.340 0.117 0.000 0.219 19 L C 0.590 177.611 176.870 0.251 0.000 1.116 19 L CA 1.669 56.611 54.840 0.170 0.000 0.844 19 L CB -0.237 41.893 42.059 0.119 0.000 0.970 19 L HN -0.348 7.855 8.230 0.279 0.194 0.457 20 L N -5.818 115.598 121.223 0.321 0.000 2.307 20 L HA -0.017 4.589 4.340 0.444 0.000 0.211 20 L C 1.107 178.160 176.870 0.304 0.000 1.099 20 L CA 1.256 56.313 54.840 0.362 0.000 0.816 20 L CB 0.366 42.647 42.059 0.370 0.000 0.952 20 L HN -0.684 7.588 8.230 0.329 0.155 0.455 21 K N -3.953 116.598 120.400 0.252 0.000 2.393 21 K HA -0.024 4.404 4.320 0.181 0.000 0.193 21 K C 0.387 177.100 176.600 0.189 0.000 1.026 21 K CA 0.213 56.617 56.287 0.194 0.000 1.064 21 K CB -0.105 32.491 32.500 0.160 0.000 0.833 21 K HN -0.794 7.584 8.250 0.254 0.025 0.521 22 T N 2.084 116.773 114.554 0.224 0.000 2.884 22 T HA -0.028 4.417 4.350 0.159 0.000 0.298 22 T C 0.060 174.933 174.700 0.288 0.000 0.998 22 T CA 0.977 63.201 62.100 0.206 0.000 1.124 22 T CB 0.679 69.636 68.868 0.149 0.000 0.931 22 T HN -0.627 7.644 8.240 0.253 0.121 0.531 23 S N 4.422 120.254 115.700 0.221 0.000 2.558 23 S HA -0.036 4.554 4.470 0.200 0.000 0.288 23 S C 1.057 175.886 174.600 0.382 0.000 1.318 23 S CA 0.698 59.035 58.200 0.229 0.000 1.056 23 S CB 0.933 64.221 63.200 0.147 0.000 0.853 23 S HN 0.163 8.570 8.310 0.163 0.000 0.505 24 L N -0.451 121.002 121.223 0.383 0.000 2.354 24 L HA 0.131 5.166 4.340 1.158 0.000 0.212 24 L C -0.311 176.828 176.870 0.448 0.000 1.091 24 L CA 0.377 55.575 54.840 0.596 0.000 0.828 24 L CB -0.599 41.467 42.059 0.012 0.000 0.973 24 L HN 0.365 8.729 8.230 0.223 0.000 0.461 25 R N -3.360 117.275 120.500 0.224 0.000 1.558 25 R HA -0.332 4.068 4.340 0.100 0.000 0.397 25 R C -1.365 174.995 176.300 0.100 0.000 1.289 25 R CA 0.521 56.705 56.100 0.140 0.000 1.129 25 R CB -1.793 28.586 30.300 0.132 0.000 3.317 25 R HN -0.026 8.317 8.270 0.193 0.043 0.487 26 K N 4.404 124.835 120.400 0.051 0.000 2.395 26 K HA -0.306 4.019 4.320 0.008 0.000 0.283 26 K C 1.294 177.908 176.600 0.023 0.000 1.068 26 K CA 1.854 58.154 56.287 0.021 0.000 1.039 26 K CB -0.400 32.103 32.500 0.005 0.000 0.924 26 K HN 0.428 8.707 8.250 0.048 0.000 0.468 27 G N 4.596 113.407 108.800 0.018 0.000 2.163 27 G HA2 -0.350 3.616 3.960 0.010 0.000 0.213 27 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.213 27 G C -0.826 174.092 174.900 0.029 0.000 0.991 27 G CA -0.477 44.631 45.100 0.013 0.000 0.653 27 G HN 0.485 8.781 8.290 0.010 0.000 0.518 28 D N 1.048 121.492 120.400 0.074 0.000 2.478 28 D HA 0.210 4.881 4.640 0.053 0.000 0.269 28 D C -1.613 174.749 176.300 0.103 0.000 1.232 28 D CA -0.291 53.770 54.000 0.102 0.000 1.059 28 D CB 2.430 43.345 40.800 0.191 0.000 1.104 28 D HN -0.062 8.315 8.370 0.090 0.047 0.566 29 T N 1.504 116.094 114.554 0.060 0.000 2.847 29 T HA 0.331 4.770 4.350 -0.045 -0.116 0.291 29 T C -1.283 173.344 174.700 -0.122 0.000 0.998 29 T CA 0.268 62.327 62.100 -0.069 0.000 0.967 29 T CB 1.141 69.884 68.868 -0.209 0.000 0.954 29 T HN 0.240 8.501 8.240 0.035 0.000 0.441 30 W N 5.320 126.412 121.300 -0.347 0.000 2.576 30 W HA 0.298 4.950 4.660 -0.140 -0.076 0.360 30 W C -1.201 174.990 176.519 -0.548 0.000 1.109 30 W CA -1.276 55.899 57.345 -0.283 0.000 1.237 30 W CB 3.083 32.454 29.460 -0.148 0.000 1.369 30 W HN 1.086 9.202 8.180 0.078 0.111 0.609 31 Y N -3.323 116.913 120.300 -0.106 0.000 2.409 31 Y HA 0.651 5.112 4.550 -0.482 -0.200 0.343 31 Y C -0.292 175.393 175.900 -0.359 0.000 0.973 31 Y CA -1.004 56.824 58.100 -0.453 0.000 1.064 31 Y CB 2.647 40.533 38.460 -0.957 0.000 1.207 31 Y HN 1.011 9.288 8.280 0.178 0.110 0.452 32 L N 1.524 122.549 121.223 -0.330 0.000 2.436 32 L HA 0.631 5.054 4.340 -0.184 -0.194 0.265 32 L C -0.467 176.319 176.870 -0.140 0.000 1.168 32 L CA 0.475 55.155 54.840 -0.266 0.000 0.815 32 L CB 0.890 42.708 42.059 -0.402 0.000 1.109 32 L HN 0.693 8.672 8.230 -0.420 0.000 0.462 33 V N 0.041 119.978 119.914 0.039 0.000 2.841 33 V HA 0.254 4.596 4.120 0.172 -0.119 0.310 33 V C -1.851 174.347 176.094 0.172 0.000 1.090 33 V CA -2.478 59.915 62.300 0.154 0.000 0.930 33 V CB 4.342 36.296 31.823 0.219 0.000 1.014 33 V HN 0.915 9.030 8.190 0.043 0.101 0.425 34 D N 3.064 123.572 120.400 0.181 0.000 2.382 34 D HA 0.001 4.774 4.640 0.221 0.000 0.245 34 D C 1.121 177.586 176.300 0.274 0.000 1.120 34 D CA 0.515 54.644 54.000 0.216 0.000 0.890 34 D CB 0.973 41.886 40.800 0.188 0.000 1.201 34 D HN -0.058 8.450 8.370 0.139 -0.054 0.433 35 S N 2.677 118.511 115.700 0.223 0.000 2.447 35 S HA -0.291 4.300 4.470 0.201 0.000 0.233 35 S C 2.068 176.834 174.600 0.277 0.000 1.006 35 S CA 3.510 61.837 58.200 0.213 0.000 0.957 35 S CB 0.044 63.316 63.200 0.120 0.000 0.773 35 S HN 0.080 8.506 8.310 0.193 0.000 0.507 36 R N 1.819 122.468 120.500 0.248 0.000 2.073 36 R HA -0.204 4.240 4.340 0.174 0.000 0.229 36 R C 1.972 178.419 176.300 0.246 0.000 1.120 36 R CA 2.924 59.149 56.100 0.209 0.000 0.967 36 R CB -0.381 30.013 30.300 0.157 0.000 0.862 36 R HN -0.620 7.844 8.270 0.233 -0.054 0.436 37 W N 1.576 122.949 121.300 0.122 0.000 2.355 37 W HA -0.377 4.301 4.660 0.031 0.000 0.309 37 W C 1.574 178.196 176.519 0.172 0.000 1.206 37 W CA 3.819 61.218 57.345 0.091 0.000 1.284 37 W CB 0.054 29.553 29.460 0.066 0.000 1.145 37 W HN 0.200 9.016 8.180 0.454 -0.364 0.502 38 F N -0.390 119.821 119.950 0.435 0.000 2.134 38 F HA -0.546 4.141 4.527 0.266 0.000 0.299 38 F C 1.463 177.375 175.800 0.186 0.000 1.097 38 F CA 4.237 62.433 58.000 0.326 0.000 1.264 38 F CB 0.258 39.460 39.000 0.336 0.000 1.001 38 F HN -0.639 8.165 8.300 0.840 0.000 0.479 39 K N -2.170 118.465 120.400 0.392 0.000 2.147 39 K HA -0.480 3.996 4.320 0.259 0.000 0.205 39 K C 2.368 178.996 176.600 0.046 0.000 1.049 39 K CA 3.651 60.070 56.287 0.221 0.000 0.936 39 K CB -0.406 32.217 32.500 0.205 0.000 0.722 39 K HN 0.383 8.773 8.250 0.429 0.117 0.446 40 Q N 0.118 119.906 119.800 -0.020 0.000 2.079 40 Q HA -0.262 4.018 4.340 -0.100 0.000 0.200 40 Q C 1.915 177.802 176.000 -0.187 0.000 0.974 40 Q CA 2.818 58.540 55.803 -0.135 0.000 0.840 40 Q CB -0.486 28.117 28.738 -0.225 0.000 0.898 40 Q HN -0.071 8.133 8.270 0.017 0.076 0.430 41 W N 1.105 122.094 121.300 -0.517 0.000 2.338 41 W HA -0.336 4.090 4.660 -0.390 0.000 0.304 41 W C 1.537 177.900 176.519 -0.260 0.000 1.212 41 W CA 4.048 61.092 57.345 -0.502 0.000 1.264 41 W CB -0.081 28.837 29.460 -0.905 0.000 1.142 41 W HN 0.419 8.264 8.180 -0.253 0.184 0.512 42 K N -2.462 117.730 120.400 -0.346 0.000 2.074 42 K HA -0.536 3.407 4.320 -0.628 0.000 0.209 42 K C 2.590 178.994 176.600 -0.328 0.000 1.048 42 K CA 3.705 59.764 56.287 -0.380 0.000 0.926 42 K CB -0.507 31.937 32.500 -0.094 0.000 0.713 42 K HN 0.325 8.297 8.250 -0.159 0.183 0.444 43 K N -1.325 118.931 120.400 -0.240 0.000 2.026 43 K HA -0.275 3.885 4.320 -0.268 0.000 0.208 43 K C 2.430 178.905 176.600 -0.208 0.000 1.048 43 K CA 3.106 59.263 56.287 -0.218 0.000 0.929 43 K CB -0.013 32.400 32.500 -0.145 0.000 0.713 43 K HN -0.772 7.361 8.250 -0.185 0.007 0.439 44 Y N 0.463 120.570 120.300 -0.323 0.000 2.200 44 Y HA -0.195 4.465 4.550 -0.201 -0.230 0.290 44 Y C 1.975 177.672 175.900 -0.338 0.000 1.137 44 Y CA 2.432 60.359 58.100 -0.287 0.000 1.163 44 Y CB 0.267 38.557 38.460 -0.283 0.000 0.988 44 Y HN -0.582 7.560 8.280 -0.090 0.084 0.518 45 V N -1.633 117.708 119.914 -0.954 0.000 3.174 45 V HA -0.093 3.284 4.120 -1.239 0.000 0.254 45 V C -0.031 175.690 176.094 -0.621 0.000 1.120 45 V CA 0.731 62.396 62.300 -1.060 0.000 1.114 45 V CB 1.219 32.229 31.823 -1.355 0.000 0.756 45 V HN 0.227 7.850 8.190 -0.771 0.104 0.467 46 G N -2.126 106.390 108.800 -0.474 0.000 2.171 46 G HA2 -0.357 3.419 3.960 -0.307 0.000 0.238 46 G HA3 -0.357 3.425 3.960 -0.296 0.000 0.238 46 G C -0.455 174.277 174.900 -0.280 0.000 1.039 46 G CA 0.630 45.531 45.100 -0.331 0.000 0.759 46 G HN -0.425 7.487 8.290 -0.465 0.098 0.501 47 F N 0.281 119.949 119.950 -0.470 0.000 2.163 47 F HA -0.198 4.153 4.527 -0.293 0.000 0.297 47 F C -0.657 175.031 175.800 -0.187 0.000 1.094 47 F CA 2.628 60.416 58.000 -0.353 0.000 1.290 47 F CB 0.831 39.538 39.000 -0.489 0.000 1.017 47 F HN -0.162 7.848 8.300 -0.315 0.101 0.483 48 D N -1.342 119.056 120.400 -0.004 0.000 2.295 48 D HA 0.086 4.759 4.640 0.054 0.000 0.248 48 D C 0.844 177.033 176.300 -0.184 0.000 1.154 48 D CA -0.500 53.468 54.000 -0.054 0.000 0.857 48 D CB 0.778 41.497 40.800 -0.134 0.000 1.117 48 D HN -0.868 7.460 8.370 -0.071 0.000 0.468 49 S N 5.862 121.528 115.700 -0.058 0.000 2.469 49 S HA -0.169 4.256 4.470 -0.076 0.000 0.238 49 S C 0.067 174.721 174.600 0.089 0.000 0.998 49 S CA 2.562 60.756 58.200 -0.010 0.000 0.957 49 S CB 0.080 63.303 63.200 0.037 0.000 0.764 49 S HN 0.621 8.937 8.310 0.010 0.000 0.514 50 W N -4.735 116.593 121.300 0.047 0.000 3.177 50 W HA 0.249 4.956 4.660 0.078 0.000 0.309 50 W C -1.015 175.599 176.519 0.158 0.000 1.224 50 W CA -2.299 55.097 57.345 0.084 0.000 1.718 50 W CB 0.749 30.249 29.460 0.067 0.000 1.078 50 W HN -0.779 7.326 8.180 -0.080 0.027 0.618 51 D N 3.057 123.127 120.400 -0.551 0.000 2.517 51 D HA 0.238 4.649 4.640 -0.382 0.000 0.301 51 D C -1.624 174.499 176.300 -0.295 0.000 1.202 51 D CA -0.878 52.690 54.000 -0.720 0.000 0.910 51 D CB -0.976 38.871 40.800 -1.590 0.000 1.021 51 D HN -0.163 7.731 8.370 -0.492 0.180 0.499 52 K N 0.664 121.023 120.400 -0.069 0.000 2.646 52 K HA 0.377 4.590 4.320 -0.179 0.000 0.206 52 K C -0.269 176.259 176.600 -0.119 0.000 1.069 52 K CA -1.322 54.880 56.287 -0.140 0.000 1.067 52 K CB -0.104 32.286 32.500 -0.183 0.000 0.807 52 K HN -0.418 7.888 8.250 0.092 0.000 0.482 53 Y N -1.450 118.767 120.300 -0.139 0.000 2.420 53 Y HA -0.177 4.335 4.550 -0.064 0.000 0.292 53 Y C 1.067 176.916 175.900 -0.086 0.000 1.119 53 Y CA 1.968 60.018 58.100 -0.082 0.000 1.229 53 Y CB 0.205 38.639 38.460 -0.044 0.000 1.026 53 Y HN -0.546 7.860 8.280 0.340 0.079 0.554 54 Q N -4.555 115.271 119.800 0.044 0.000 2.319 54 Q HA 0.005 4.358 4.340 0.022 0.000 0.202 54 Q C -0.575 175.387 176.000 -0.063 0.000 0.896 54 Q CA -1.030 54.768 55.803 -0.008 0.000 0.942 54 Q CB 0.274 28.989 28.738 -0.038 0.000 1.083 54 Q HN -0.043 8.213 8.270 0.022 0.028 0.510 55 M N 0.856 120.383 119.600 -0.121 0.000 2.356 55 M HA -0.278 4.245 4.480 -0.286 -0.215 0.348 55 M C 1.206 177.407 176.300 -0.164 0.000 1.595 55 M CA 1.059 56.236 55.300 -0.205 0.000 1.095 55 M CB -1.284 31.183 32.600 -0.223 0.000 1.963 55 M HN -0.469 7.559 8.290 -0.107 0.198 0.459 56 G N 7.498 116.180 108.800 -0.196 0.000 2.179 56 G HA2 -0.364 3.534 3.960 -0.103 0.000 0.260 56 G HA3 -0.364 3.522 3.960 -0.122 0.000 0.260 56 G C -0.942 173.972 174.900 0.022 0.000 0.977 56 G CA 0.003 45.043 45.100 -0.099 0.000 0.641 56 G HN 0.907 8.891 8.290 -0.327 0.111 0.533 57 D N 0.259 120.688 120.400 0.048 0.000 2.304 57 D HA 0.100 4.769 4.640 0.048 0.000 0.247 57 D C -0.410 175.972 176.300 0.138 0.000 1.089 57 D CA -0.401 53.642 54.000 0.071 0.000 0.910 57 D CB 2.065 42.894 40.800 0.049 0.000 1.199 57 D HN -0.217 7.995 8.370 0.016 0.167 0.426 58 Q N 1.699 121.562 119.800 0.105 0.000 2.331 58 Q HA -0.138 4.298 4.340 0.160 0.000 0.203 58 Q C 1.765 177.879 176.000 0.191 0.000 0.944 58 Q CA 1.740 57.618 55.803 0.125 0.000 0.892 58 Q CB 0.126 28.887 28.738 0.039 0.000 0.983 58 Q HN 0.175 8.488 8.270 0.071 0.000 0.482 59 N N 0.422 119.193 118.700 0.118 0.000 2.223 59 N HA -0.211 4.593 4.740 0.107 0.000 0.185 59 N C 0.602 176.142 175.510 0.050 0.000 1.016 59 N CA 2.743 55.847 53.050 0.089 0.000 0.863 59 N CB 0.484 39.000 38.487 0.049 0.000 0.983 59 N HN 0.235 9.043 8.380 0.088 -0.374 0.429 60 V N -9.574 110.365 119.914 0.042 0.000 3.483 60 V HA 0.103 4.167 4.120 -0.094 0.000 0.301 60 V C -1.115 174.882 176.094 -0.162 0.000 1.389 60 V CA -2.382 59.889 62.300 -0.048 0.000 1.101 60 V CB -1.017 30.801 31.823 -0.009 0.000 0.971 60 V HN -0.858 7.335 8.190 0.089 0.050 0.434 61 Y N 2.132 122.295 120.300 -0.229 0.000 2.677 61 Y HA -0.041 3.965 4.550 -0.908 0.000 0.335 61 Y C -1.933 173.654 175.900 -0.522 0.000 1.162 61 Y CA -1.919 55.883 58.100 -0.498 0.000 1.483 61 Y CB -0.370 37.920 38.460 -0.282 0.000 1.209 61 Y HN -0.835 7.314 8.280 0.136 0.213 0.528 62 P HA 0.142 4.096 4.420 -0.776 0.000 0.291 62 P C -1.530 175.385 177.300 -0.641 0.000 1.340 62 P CA -0.905 61.628 63.100 -0.945 0.000 0.799 62 P CB 0.861 31.704 31.700 -1.427 0.000 0.917 63 G N 4.709 113.289 108.800 -0.367 0.000 2.597 63 G HA2 0.031 4.050 3.960 0.099 0.000 0.194 63 G HA3 0.031 4.225 3.960 0.390 0.000 0.194 63 G C -1.984 173.158 174.900 0.404 0.000 1.625 63 G CA -0.690 44.494 45.100 0.139 0.000 1.050 63 G HN -0.295 7.631 8.290 -0.607 0.000 0.531 64 P HA 0.168 5.088 4.420 0.126 -0.424 0.268 64 P C -0.577 176.720 177.300 -0.004 0.000 1.204 64 P CA 0.106 63.288 63.100 0.136 0.000 0.768 64 P CB 0.607 32.349 31.700 0.070 0.000 0.842 65 I N 4.056 124.378 120.570 -0.412 0.000 2.662 65 I HA -0.377 2.844 4.170 -1.583 0.000 0.285 65 I C -0.970 174.982 176.117 -0.276 0.000 1.161 65 I CA 1.265 62.051 61.300 -0.856 0.000 1.415 65 I CB -0.085 37.303 38.000 -1.020 0.000 1.385 65 I HN 0.547 8.416 8.210 -0.396 0.103 0.552 66 D N 7.663 127.993 120.400 -0.116 0.000 2.461 66 D HA 0.257 5.012 4.640 0.000 -0.114 0.240 66 D C -0.410 175.917 176.300 0.045 0.000 1.094 66 D CA -1.284 52.724 54.000 0.013 0.000 0.868 66 D CB 1.583 42.425 40.800 0.070 0.000 1.062 66 D HN -0.133 8.295 8.370 -0.106 -0.121 0.530 67 N N 6.121 124.843 118.700 0.038 0.000 2.314 67 N HA 0.057 4.837 4.740 0.067 0.000 0.200 67 N C 0.215 175.752 175.510 0.045 0.000 1.135 67 N CA 0.308 53.386 53.050 0.047 0.000 0.835 67 N CB 0.878 39.381 38.487 0.028 0.000 0.989 67 N HN 0.534 9.321 8.380 0.029 -0.390 0.478 68 S N 1.022 116.748 115.700 0.044 0.000 2.400 68 S HA -0.332 4.157 4.470 0.031 0.000 0.232 68 S C 0.914 175.541 174.600 0.044 0.000 1.025 68 S CA 3.755 61.979 58.200 0.039 0.000 0.993 68 S CB -0.204 63.019 63.200 0.037 0.000 0.808 68 S HN -0.675 7.778 8.310 0.046 -0.116 0.478 69 G N -3.355 105.479 108.800 0.057 0.000 2.534 69 G HA2 -0.053 3.947 3.960 0.067 0.000 0.217 69 G HA3 -0.053 3.936 3.960 0.048 0.000 0.217 69 G C 0.397 175.338 174.900 0.069 0.000 1.128 69 G CA 0.616 45.752 45.100 0.060 0.000 0.784 69 G HN -0.079 8.234 8.290 0.065 0.015 0.542 70 L N -0.456 120.811 121.223 0.074 0.000 2.298 70 L HA 0.057 4.465 4.340 0.113 0.000 0.209 70 L C -0.500 176.403 176.870 0.054 0.000 1.084 70 L CA 0.113 55.004 54.840 0.086 0.000 0.816 70 L CB 0.564 42.673 42.059 0.085 0.000 0.967 70 L HN -0.319 7.772 8.230 0.066 0.179 0.460 71 L N -2.569 118.675 121.223 0.035 0.000 2.417 71 L HA 0.100 4.634 4.340 0.012 -0.187 0.268 71 L C 0.024 176.909 176.870 0.026 0.000 1.158 71 L CA 0.017 54.869 54.840 0.021 0.000 0.819 71 L CB 0.262 42.329 42.059 0.014 0.000 1.112 71 L HN -0.623 7.529 8.230 0.038 0.100 0.458 72 K N 1.291 121.703 120.400 0.021 0.000 2.132 72 K HA -0.138 4.200 4.320 0.030 0.000 0.240 72 K C -0.404 176.208 176.600 0.019 0.000 1.036 72 K CA 0.007 56.307 56.287 0.022 0.000 0.888 72 K CB 0.733 33.245 32.500 0.019 0.000 1.071 72 K HN 0.593 8.740 8.250 0.013 0.111 0.502 73 D N 0.667 121.078 120.400 0.019 0.000 2.359 73 D HA -0.204 4.445 4.640 0.016 0.000 0.250 73 D C 0.607 176.914 176.300 0.012 0.000 1.264 73 D CA 1.723 55.732 54.000 0.015 0.000 0.911 73 D CB -1.010 39.799 40.800 0.015 0.000 1.056 73 D HN 0.213 8.595 8.370 0.021 0.000 0.499 74 G N 5.078 113.885 108.800 0.011 0.000 2.376 74 G HA2 -0.313 3.652 3.960 0.008 0.000 0.208 74 G HA3 -0.313 3.652 3.960 0.009 0.000 0.208 74 G C -1.770 173.134 174.900 0.007 0.000 1.032 74 G CA -0.144 44.961 45.100 0.009 0.000 0.641 74 G HN -0.000 8.297 8.290 0.012 0.000 0.503 75 D N 1.462 121.865 120.400 0.006 0.000 2.375 75 D HA 0.254 4.896 4.640 0.003 0.000 0.247 75 D C -0.722 175.580 176.300 0.003 0.000 1.061 75 D CA -0.754 53.248 54.000 0.003 0.000 0.834 75 D CB 1.853 42.653 40.800 -0.001 0.000 1.247 75 D HN -0.596 7.712 8.370 0.008 0.067 0.489 76 A N 2.360 125.181 122.820 0.002 0.000 2.251 76 A HA -0.009 4.314 4.320 0.004 0.000 0.209 76 A C -0.649 176.930 177.584 -0.008 0.000 1.187 76 A CA 1.456 53.494 52.037 0.001 0.000 0.823 76 A CB -0.127 18.876 19.000 0.005 0.000 0.846 76 A HN 0.466 8.617 8.150 0.002 0.000 0.486 77 Q N -5.076 114.717 119.800 -0.012 0.000 2.171 77 Q HA 0.142 4.465 4.340 -0.029 0.000 0.218 77 Q C -0.856 175.127 176.000 -0.028 0.000 0.822 77 Q CA -0.845 54.944 55.803 -0.023 0.000 0.987 77 Q CB 0.704 29.431 28.738 -0.019 0.000 1.144 77 Q HN 0.143 8.307 8.270 -0.008 0.101 0.494 78 S N 1.626 117.314 115.700 -0.020 0.000 2.519 78 S HA 0.140 4.594 4.470 -0.025 0.000 0.309 78 S C -1.847 172.747 174.600 -0.011 0.000 1.100 78 S CA -0.812 57.378 58.200 -0.017 0.000 1.059 78 S CB 1.585 64.780 63.200 -0.008 0.000 1.008 78 S HN -0.736 7.482 8.310 -0.013 0.085 0.478 79 L N 5.131 126.344 121.223 -0.016 0.000 2.399 79 L HA 0.319 4.825 4.340 0.005 -0.163 0.266 79 L C 0.165 177.051 176.870 0.027 0.000 1.114 79 L CA -1.045 53.795 54.840 0.000 0.000 0.804 79 L CB 0.491 42.538 42.059 -0.020 0.000 1.146 79 L HN 0.577 8.790 8.230 -0.028 0.000 0.451 80 K N 1.249 121.682 120.400 0.056 0.000 2.120 80 K HA -0.028 4.328 4.320 0.061 0.000 0.245 80 K C 1.470 178.124 176.600 0.089 0.000 1.024 80 K CA 0.324 56.657 56.287 0.076 0.000 0.906 80 K CB 0.584 33.139 32.500 0.091 0.000 1.051 80 K HN 0.244 8.532 8.250 0.063 0.000 0.491 81 E N 1.664 121.927 120.200 0.104 0.000 2.046 81 E HA -0.226 4.130 4.350 0.011 0.000 0.190 81 E C 0.855 177.467 176.600 0.021 0.000 0.982 81 E CA 2.742 59.167 56.400 0.041 0.000 0.800 81 E CB -0.303 29.396 29.700 -0.003 0.000 0.756 81 E HN 0.504 8.944 8.360 0.134 0.000 0.449 82 H N -3.146 115.935 119.070 0.019 0.000 2.547 82 H HA 0.032 4.587 4.556 -0.001 0.000 0.266 82 H C 0.006 175.331 175.328 -0.006 0.000 0.988 82 H CA -0.537 55.514 56.048 0.004 0.000 1.147 82 H CB -0.198 29.564 29.762 -0.001 0.000 1.365 82 H HN -0.225 8.269 8.280 0.356 0.000 0.589 83 L N 0.321 121.621 121.223 0.129 0.000 2.540 83 L HA -0.184 4.361 4.340 0.019 -0.193 0.276 83 L C 0.013 176.842 176.870 -0.068 0.000 1.212 83 L CA 1.270 56.159 54.840 0.082 0.000 0.893 83 L CB -0.129 42.114 42.059 0.307 0.000 1.138 83 L HN -0.368 7.876 8.230 0.149 0.076 0.491 84 I N 0.726 121.063 120.570 -0.387 0.000 3.206 84 I HA 0.112 4.092 4.170 -0.316 0.000 0.313 84 I C -0.379 175.047 176.117 -1.151 0.000 1.103 84 I CA -1.721 59.285 61.300 -0.490 0.000 0.985 84 I CB 3.532 41.389 38.000 -0.238 0.000 1.240 84 I HN -0.107 7.851 8.210 -0.419 0.000 0.464 85 D N 1.881 121.859 120.400 -0.703 0.000 1.984 85 D HA -0.229 4.117 4.640 -0.490 0.000 0.251 85 D C 0.978 177.066 176.300 -0.354 0.000 1.191 85 D CA 1.826 55.542 54.000 -0.473 0.000 0.951 85 D CB 0.401 41.118 40.800 -0.139 0.000 1.290 85 D HN 0.023 8.166 8.370 -0.378 0.000 0.517 86 E N -1.110 119.012 120.200 -0.128 0.000 2.370 86 E HA -0.307 4.213 4.350 -0.058 -0.205 0.205 86 E C 2.426 178.994 176.600 -0.054 0.000 1.037 86 E CA 2.766 59.123 56.400 -0.071 0.000 0.845 86 E CB -0.775 28.899 29.700 -0.044 0.000 0.753 86 E HN 0.329 8.644 8.360 -0.076 0.000 0.507 87 L N -2.878 118.288 121.223 -0.096 0.000 2.017 87 L HA -0.307 4.019 4.340 -0.023 0.000 0.208 87 L C 2.228 179.054 176.870 -0.074 0.000 1.073 87 L CA 2.467 57.264 54.840 -0.071 0.000 0.745 87 L CB -0.437 41.563 42.059 -0.097 0.000 0.894 87 L HN -0.410 7.660 8.230 -0.132 0.081 0.432 88 D N -5.169 115.131 120.400 -0.166 0.000 2.716 88 D HA 0.144 4.770 4.640 -0.024 0.000 0.273 88 D C 0.429 176.727 176.300 -0.003 0.000 1.024 88 D CA 1.188 55.127 54.000 -0.102 0.000 0.944 88 D CB 3.627 44.332 40.800 -0.158 0.000 1.186 88 D HN 0.111 8.198 8.370 -0.293 0.108 0.485 89 Y N -4.022 116.290 120.300 0.020 0.000 2.965 89 Y HA 0.563 5.278 4.550 0.040 -0.141 0.310 89 Y C -2.689 173.200 175.900 -0.017 0.000 1.480 89 Y CA -2.420 55.689 58.100 0.015 0.000 1.094 89 Y CB 1.591 40.054 38.460 0.005 0.000 1.377 89 Y HN 0.038 7.932 8.280 -0.475 0.101 0.514 90 I N -4.733 116.070 120.570 0.389 0.000 3.102 90 I HA 0.416 4.709 4.170 0.205 0.000 0.310 90 I C -1.719 174.518 176.117 0.201 0.000 1.246 90 I CA -1.707 59.715 61.300 0.202 0.000 0.979 90 I CB 4.922 42.854 38.000 -0.113 0.000 1.267 90 I HN 0.679 8.999 8.210 0.338 0.094 0.451 91 L N 0.014 121.356 121.223 0.200 0.000 2.354 91 L HA 0.954 5.638 4.340 0.172 -0.241 0.269 91 L C -1.187 175.956 176.870 0.455 0.000 1.005 91 L CA -1.992 53.020 54.840 0.287 0.000 0.819 91 L CB 1.459 43.711 42.059 0.322 0.000 1.311 91 L HN 0.348 8.687 8.230 0.182 0.000 0.423 92 L N 0.021 121.481 121.223 0.394 0.000 2.341 92 L HA 0.625 5.091 4.340 0.210 0.000 0.267 92 L C -2.645 174.082 176.870 -0.238 0.000 1.009 92 L CA -4.034 50.912 54.840 0.177 0.000 0.819 92 L CB 1.404 43.559 42.059 0.160 0.000 1.323 92 L HN 0.986 9.291 8.230 0.314 0.114 0.425 93 P HA 0.169 3.607 4.420 -1.636 0.000 0.271 93 P C 1.089 178.225 177.300 -0.273 0.000 1.244 93 P CA -0.307 62.197 63.100 -0.993 0.000 0.793 93 P CB 0.879 32.126 31.700 -0.754 0.000 0.984 94 T N 1.015 115.483 114.554 -0.144 0.000 2.649 94 T HA -0.509 4.053 4.350 0.352 0.000 0.268 94 T C 1.975 176.660 174.700 -0.026 0.000 1.036 94 T CA 5.637 67.789 62.100 0.086 0.000 1.157 94 T CB -0.532 68.372 68.868 0.060 0.000 0.861 94 T HN 0.626 8.691 8.240 -0.290 0.000 0.445 95 E N -0.718 119.427 120.200 -0.093 0.000 2.106 95 E HA -0.170 4.109 4.350 -0.117 0.000 0.192 95 E C 2.492 179.002 176.600 -0.150 0.000 0.984 95 E CA 3.288 59.620 56.400 -0.112 0.000 0.806 95 E CB -0.901 28.746 29.700 -0.088 0.000 0.750 95 E HN 0.449 8.728 8.360 -0.124 0.006 0.458 96 G N 0.379 109.107 108.800 -0.119 0.000 2.433 96 G HA2 -0.278 3.655 3.960 -0.045 0.000 0.216 96 G HA3 -0.278 3.611 3.960 -0.118 0.000 0.216 96 G C 0.930 175.741 174.900 -0.148 0.000 1.186 96 G CA 1.383 46.422 45.100 -0.103 0.000 0.779 96 G HN -0.705 7.384 8.290 -0.134 0.121 0.543 97 W N 2.485 123.620 121.300 -0.276 0.000 2.335 97 W HA -0.428 4.041 4.660 -0.318 0.000 0.311 97 W C 1.176 177.434 176.519 -0.435 0.000 1.213 97 W CA 3.028 60.164 57.345 -0.349 0.000 1.274 97 W CB 0.267 29.492 29.460 -0.391 0.000 1.148 97 W HN 0.167 8.420 8.180 0.121 0.000 0.498 98 N N -0.577 117.885 118.700 -0.397 0.000 2.137 98 N HA -0.428 3.981 4.740 -0.552 0.000 0.190 98 N C 2.376 177.523 175.510 -0.605 0.000 1.017 98 N CA 3.491 56.259 53.050 -0.470 0.000 0.859 98 N CB -0.794 37.532 38.487 -0.267 0.000 1.002 98 N HN 0.230 8.407 8.380 -0.156 0.109 0.428 99 K N 0.536 120.521 120.400 -0.691 0.000 2.001 99 K HA -0.263 3.402 4.320 -1.091 0.000 0.208 99 K C 2.218 177.906 176.600 -1.519 0.000 1.048 99 K CA 3.342 58.904 56.287 -1.208 0.000 0.932 99 K CB 0.034 31.812 32.500 -1.203 0.000 0.715 99 K HN -0.148 7.567 8.250 -0.542 0.210 0.437 100 L N -1.251 119.352 121.223 -1.033 0.000 2.141 100 L HA -0.290 3.831 4.340 -0.365 0.000 0.209 100 L C 2.248 178.761 176.870 -0.596 0.000 1.094 100 L CA 3.030 57.476 54.840 -0.658 0.000 0.763 100 L CB -0.295 41.415 42.059 -0.582 0.000 0.908 100 L HN -0.168 7.555 8.230 -0.845 0.000 0.437 101 V N -0.846 118.563 119.914 -0.843 0.000 2.951 101 V HA -0.282 3.502 4.120 -0.661 -0.061 0.255 101 V C 2.734 178.567 176.094 -0.435 0.000 1.088 101 V CA 3.339 65.197 62.300 -0.738 0.000 1.109 101 V CB -1.101 30.092 31.823 -1.049 0.000 0.724 101 V HN 0.545 8.128 8.190 -0.992 0.012 0.471 102 S N 1.544 116.969 115.700 -0.457 0.000 2.395 102 S HA -0.163 4.181 4.470 -0.209 0.000 0.225 102 S C 1.117 175.682 174.600 -0.059 0.000 1.027 102 S CA 2.737 60.778 58.200 -0.266 0.000 0.965 102 S CB 0.222 63.243 63.200 -0.299 0.000 0.812 102 S HN -0.051 7.637 8.310 -0.643 0.237 0.482 103 W N -2.175 119.040 121.300 -0.143 0.000 2.480 103 W HA -0.090 4.429 4.660 -0.235 0.000 0.299 103 W C 1.520 177.774 176.519 -0.443 0.000 1.187 103 W CA 0.868 58.088 57.345 -0.207 0.000 1.347 103 W CB 0.430 29.903 29.460 0.022 0.000 1.121 103 W HN 0.002 7.874 8.180 -0.322 0.115 0.533 104 Y N -7.100 113.326 120.300 0.211 0.000 2.672 104 Y HA 0.321 4.979 4.550 0.180 0.000 0.252 104 Y C -0.759 175.141 175.900 0.001 0.000 1.132 104 Y CA -0.383 57.824 58.100 0.178 0.000 1.228 104 Y CB 1.797 40.492 38.460 0.392 0.000 1.310 104 Y HN 0.062 8.347 8.280 0.197 0.114 0.549 105 T N 0.410 114.923 114.554 -0.068 0.000 0.541 105 T HA -0.477 3.703 4.350 -0.346 -0.037 0.774 105 T C -1.514 173.014 174.700 -0.287 0.000 0.992 105 T CA 1.940 63.915 62.100 -0.208 0.000 4.077 105 T CB 0.264 69.062 68.868 -0.117 0.000 2.303 105 T HN -0.578 7.500 8.240 -0.109 0.097 0.398 106 L N -0.765 120.303 121.223 -0.258 0.000 2.334 106 L HA 0.135 4.288 4.340 -0.312 0.000 0.272 106 L C -0.328 176.490 176.870 -0.087 0.000 1.020 106 L CA -1.428 53.283 54.840 -0.215 0.000 0.812 106 L CB 2.105 44.086 42.059 -0.129 0.000 1.264 106 L HN 0.257 8.366 8.230 -0.201 0.000 0.439 107 M N 1.394 120.962 119.600 -0.053 0.000 2.240 107 M HA 0.001 4.483 4.480 0.003 0.000 0.317 107 M C -0.208 176.094 176.300 0.004 0.000 1.087 107 M CA -0.493 54.803 55.300 -0.008 0.000 1.176 107 M CB 0.054 32.657 32.600 0.007 0.000 1.439 107 M HN 0.243 8.491 8.290 -0.071 0.000 0.452 108 E N 1.169 121.376 120.200 0.012 0.000 2.338 108 E HA -0.152 4.204 4.350 0.009 0.000 0.272 108 E C 0.632 177.241 176.600 0.016 0.000 1.029 108 E CA 0.897 57.305 56.400 0.013 0.000 0.872 108 E CB -0.147 29.563 29.700 0.016 0.000 1.015 108 E HN 0.183 8.554 8.360 0.018 0.000 0.417 109 G N 3.244 112.052 108.800 0.014 0.000 2.176 109 G HA2 -0.374 3.595 3.960 0.015 0.000 0.253 109 G HA3 -0.374 3.593 3.960 0.013 0.000 0.253 109 G C -0.803 174.107 174.900 0.017 0.000 0.979 109 G CA -0.145 44.964 45.100 0.015 0.000 0.641 109 G HN 0.397 8.694 8.290 0.012 0.000 0.530 110 Q N -1.373 118.440 119.800 0.021 0.000 2.445 110 Q HA 0.180 4.533 4.340 0.021 0.000 0.281 110 Q C -1.515 174.509 176.000 0.040 0.000 1.101 110 Q CA -1.092 54.728 55.803 0.028 0.000 0.833 110 Q CB 3.440 32.200 28.738 0.036 0.000 1.416 110 Q HN -0.698 7.526 8.270 0.020 0.058 0.451 111 E N -0.374 119.852 120.200 0.043 0.000 2.393 111 E HA 0.361 4.758 4.350 0.078 0.000 0.273 111 E C -2.614 174.018 176.600 0.054 0.000 0.918 111 E CA -2.687 53.746 56.400 0.055 0.000 0.773 111 E CB 1.962 31.677 29.700 0.025 0.000 1.275 111 E HN 0.221 8.599 8.360 0.030 0.000 0.451 112 P HA 0.026 4.219 4.420 -0.378 0.000 0.271 112 P C -1.099 176.106 177.300 -0.158 0.000 1.220 112 P CA -0.336 62.683 63.100 -0.135 0.000 0.768 112 P CB 0.458 32.075 31.700 -0.138 0.000 0.848 113 I N 4.163 124.558 120.570 -0.291 0.000 2.291 113 I HA -0.017 4.043 4.170 -0.184 0.000 0.292 113 I C -1.112 174.798 176.117 -0.345 0.000 1.064 113 I CA -1.003 60.143 61.300 -0.256 0.000 1.269 113 I CB 0.261 38.110 38.000 -0.251 0.000 1.418 113 I HN 0.102 8.039 8.210 -0.456 0.000 0.485 114 A N 8.264 130.872 122.820 -0.353 0.000 2.289 114 A HA 0.661 4.666 4.320 -0.826 -0.181 0.298 114 A C -0.906 176.452 177.584 -0.376 0.000 1.208 114 A CA -1.049 50.643 52.037 -0.574 0.000 0.845 114 A CB 1.430 20.032 19.000 -0.663 0.000 1.125 114 A HN 0.207 8.208 8.150 -0.249 0.000 0.517 115 R N 4.301 124.589 120.500 -0.354 0.000 2.393 115 R HA 0.291 4.506 4.340 -0.209 0.000 0.315 115 R C -1.229 174.977 176.300 -0.157 0.000 0.952 115 R CA -1.832 54.130 56.100 -0.231 0.000 0.842 115 R CB 2.257 32.415 30.300 -0.236 0.000 1.163 115 R HN 0.973 8.860 8.270 -0.433 0.123 0.450 116 K N 5.092 125.414 120.400 -0.129 0.000 2.276 116 K HA 0.189 4.683 4.320 -0.049 -0.203 0.259 116 K C 0.294 176.842 176.600 -0.088 0.000 1.001 116 K CA -0.115 56.124 56.287 -0.079 0.000 0.927 116 K CB 0.485 32.942 32.500 -0.072 0.000 0.969 116 K HN 0.332 8.502 8.250 -0.135 0.000 0.490 117 V N 2.214 122.088 119.914 -0.066 0.000 2.872 117 V HA -0.234 3.725 4.120 -0.268 0.000 0.307 117 V C -0.102 175.922 176.094 -0.117 0.000 1.072 117 V CA 0.315 62.528 62.300 -0.145 0.000 1.148 117 V CB 0.077 31.843 31.823 -0.095 0.000 0.954 117 V HN -0.346 7.842 8.190 -0.004 0.000 0.490 118 V N 1.387 121.217 119.914 -0.141 0.000 2.963 118 V HA -0.016 4.052 4.120 -0.088 0.000 0.306 118 V C 0.157 176.206 176.094 -0.074 0.000 1.077 118 V CA 0.233 62.472 62.300 -0.101 0.000 1.124 118 V CB 0.701 32.461 31.823 -0.104 0.000 0.987 118 V HN -0.098 7.974 8.190 -0.195 0.000 0.487 119 E N 0.885 121.051 120.200 -0.058 0.000 2.472 119 E HA -0.034 4.291 4.350 -0.041 0.000 0.196 119 E C -0.102 176.474 176.600 -0.039 0.000 1.033 119 E CA 0.051 56.424 56.400 -0.044 0.000 0.886 119 E CB -0.073 29.604 29.700 -0.039 0.000 0.944 119 E HN 0.216 8.542 8.360 -0.057 0.000 0.492 120 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 120 Q HA 0.000 4.320 4.340 -0.033 0.000 0.214 120 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 120 Q CB 0.000 28.712 28.738 -0.042 0.000 1.108 120 Q HN 0.000 8.172 8.270 -0.051 0.068 0.481