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 2bug_4_A DATA FIRST_RESID 17 DATA SEQUENCE TDPPADGALK RAEELKTQAN DYFKAKDYEN AIKFYSQAIE LNPSNAIYYG DATA SEQUENCE NRSLAYLRTE CYGYALNDAT RAIELDKKYI KGYYRRAASN MALGKFRAAL DATA SEQUENCE RDYETVVKVK PHDKDAKMKY QECNKIVKQK A 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 17 T HA 0.000 4.353 4.350 0.005 0.000 0.228 17 T C 0.000 174.704 174.700 0.006 0.000 1.109 17 T CA 0.000 62.103 62.100 0.006 0.000 1.349 17 T CB 0.000 68.872 68.868 0.006 0.000 0.612 18 D N 2.312 122.716 120.400 0.006 0.000 2.346 18 D HA 0.153 4.796 4.640 0.005 0.000 0.249 18 D C -1.441 174.865 176.300 0.010 0.000 1.308 18 D CA -0.493 53.511 54.000 0.007 0.000 0.987 18 D CB 0.188 40.991 40.800 0.006 0.000 1.114 18 D HN -0.076 8.298 8.370 0.006 0.000 0.529 19 P HA -0.007 4.425 4.420 0.021 0.000 0.266 19 P C -2.313 174.999 177.300 0.021 0.000 1.180 19 P CA -0.796 62.315 63.100 0.017 0.000 0.765 19 P CB -0.480 31.229 31.700 0.015 0.000 0.806 20 P HA -0.097 4.336 4.420 0.021 0.000 0.267 20 P C -0.783 176.533 177.300 0.027 0.000 1.201 20 P CA 0.219 63.335 63.100 0.027 0.000 0.775 20 P CB 0.492 32.212 31.700 0.034 0.000 0.854 21 A N 2.101 124.934 122.820 0.022 0.000 2.262 21 A HA -0.121 4.210 4.320 0.019 0.000 0.273 21 A C 0.574 178.174 177.584 0.027 0.000 1.202 21 A CA -0.045 52.005 52.037 0.021 0.000 0.811 21 A CB 0.958 19.968 19.000 0.016 0.000 1.159 21 A HN -0.239 7.923 8.150 0.019 0.000 0.505 22 D N 0.080 120.495 120.400 0.024 0.000 2.207 22 D HA -0.415 4.243 4.640 0.031 0.000 0.262 22 D C 2.413 178.731 176.300 0.031 0.000 1.356 22 D CA 4.396 58.413 54.000 0.027 0.000 1.126 22 D CB -0.655 40.157 40.800 0.022 0.000 1.921 22 D HN 0.239 8.621 8.370 0.020 0.000 0.634 23 G N -0.452 108.363 108.800 0.025 0.000 2.803 23 G HA2 -0.331 3.642 3.960 0.020 0.000 0.227 23 G HA3 -0.331 3.646 3.960 0.027 0.000 0.227 23 G C 1.528 176.444 174.900 0.027 0.000 1.129 23 G CA 2.308 47.423 45.100 0.025 0.000 0.755 23 G HN 0.161 8.464 8.290 0.022 0.000 0.634 24 A N 2.115 124.950 122.820 0.025 0.000 1.845 24 A HA -0.173 4.157 4.320 0.016 0.000 0.215 24 A C 2.332 179.939 177.584 0.039 0.000 1.195 24 A CA 2.554 54.605 52.037 0.024 0.000 0.616 24 A CB -0.640 18.373 19.000 0.022 0.000 0.832 24 A HN -0.214 7.939 8.150 0.023 0.011 0.443 25 L N -2.643 118.614 121.223 0.055 0.000 2.046 25 L HA -0.421 3.988 4.340 0.115 0.000 0.208 25 L C 2.221 179.154 176.870 0.105 0.000 1.077 25 L CA 3.015 57.910 54.840 0.092 0.000 0.747 25 L CB -0.294 41.814 42.059 0.081 0.000 0.896 25 L HN 0.392 8.482 8.230 0.046 0.168 0.432 26 K N -2.020 118.425 120.400 0.075 0.000 2.288 26 K HA -0.201 4.356 4.320 0.094 -0.180 0.201 26 K C 2.490 179.130 176.600 0.067 0.000 1.048 26 K CA 2.496 58.828 56.287 0.074 0.000 0.956 26 K CB -0.379 32.153 32.500 0.053 0.000 0.746 26 K HN 0.626 8.789 8.250 0.058 0.122 0.461 27 R N 0.173 120.702 120.500 0.048 0.000 2.115 27 R HA -0.205 4.161 4.340 0.042 0.000 0.226 27 R C 1.732 178.039 176.300 0.013 0.000 1.100 27 R CA 1.773 57.893 56.100 0.034 0.000 0.980 27 R CB -0.970 29.343 30.300 0.022 0.000 0.875 27 R HN -0.259 7.908 8.270 0.045 0.129 0.445 28 A N 0.270 123.084 122.820 -0.009 0.000 1.902 28 A HA -0.267 3.924 4.320 -0.215 0.000 0.217 28 A C 1.928 179.457 177.584 -0.092 0.000 1.181 28 A CA 3.242 55.184 52.037 -0.158 0.000 0.623 28 A CB -0.695 18.195 19.000 -0.185 0.000 0.818 28 A HN -0.079 7.992 8.150 0.025 0.093 0.443 29 E N -2.069 118.218 120.200 0.145 0.000 2.118 29 E HA -0.473 4.078 4.350 0.335 0.000 0.195 29 E C 2.421 179.095 176.600 0.125 0.000 0.992 29 E CA 3.328 59.850 56.400 0.203 0.000 0.804 29 E CB -0.337 29.461 29.700 0.163 0.000 0.741 29 E HN 0.018 8.420 8.360 0.165 0.057 0.458 30 E N -0.081 120.168 120.200 0.081 0.000 2.031 30 E HA -0.219 4.171 4.350 0.066 0.000 0.193 30 E C 2.581 179.228 176.600 0.078 0.000 0.994 30 E CA 2.625 59.068 56.400 0.070 0.000 0.800 30 E CB -0.346 29.391 29.700 0.062 0.000 0.752 30 E HN -0.333 7.828 8.360 0.070 0.241 0.447 31 L N -1.676 119.598 121.223 0.084 0.000 2.083 31 L HA -0.323 4.133 4.340 0.194 0.000 0.209 31 L C 2.471 179.412 176.870 0.118 0.000 1.083 31 L CA 2.870 57.792 54.840 0.138 0.000 0.752 31 L CB -0.620 41.514 42.059 0.125 0.000 0.899 31 L HN 0.294 8.555 8.230 0.052 0.000 0.433 32 K N -1.893 118.605 120.400 0.162 0.000 2.103 32 K HA -0.416 4.242 4.320 0.562 0.000 0.207 32 K C 2.077 178.811 176.600 0.223 0.000 1.048 32 K CA 3.867 60.344 56.287 0.317 0.000 0.930 32 K CB -0.354 32.345 32.500 0.332 0.000 0.716 32 K HN -0.163 8.143 8.250 0.100 0.004 0.444 33 T N 1.291 115.920 114.554 0.126 0.000 2.809 33 T HA -0.207 4.194 4.350 0.084 0.000 0.260 33 T C 1.921 176.633 174.700 0.020 0.000 1.039 33 T CA 3.755 65.899 62.100 0.073 0.000 1.141 33 T CB -0.201 68.700 68.868 0.055 0.000 0.869 33 T HN -0.553 7.620 8.240 0.118 0.138 0.437 34 Q N 1.143 120.926 119.800 -0.029 0.000 2.084 34 Q HA -0.395 3.874 4.340 -0.117 0.000 0.202 34 Q C 2.333 178.243 176.000 -0.149 0.000 0.978 34 Q CA 3.182 58.902 55.803 -0.137 0.000 0.844 34 Q CB -0.499 28.097 28.738 -0.236 0.000 0.898 34 Q HN 0.636 8.790 8.270 0.002 0.118 0.426 35 A N -1.577 121.124 122.820 -0.198 0.000 2.015 35 A HA -0.312 3.859 4.320 -0.248 0.000 0.219 35 A C 1.261 178.860 177.584 0.025 0.000 1.163 35 A CA 3.056 54.940 52.037 -0.254 0.000 0.646 35 A CB -0.814 17.733 19.000 -0.755 0.000 0.806 35 A HN 0.742 8.685 8.150 -0.144 0.120 0.448 36 N N -1.396 117.371 118.700 0.112 0.000 2.309 36 N HA -0.281 4.616 4.740 0.262 0.000 0.182 36 N C 1.181 176.790 175.510 0.165 0.000 1.018 36 N CA 3.301 56.457 53.050 0.177 0.000 0.876 36 N CB 0.080 38.629 38.487 0.103 0.000 0.972 36 N HN -0.315 7.996 8.380 0.084 0.119 0.434 37 D N 0.598 121.019 120.400 0.036 0.000 2.194 37 D HA -0.166 4.459 4.640 -0.025 0.000 0.204 37 D C 2.336 178.539 176.300 -0.161 0.000 0.964 37 D CA 2.891 56.844 54.000 -0.077 0.000 0.846 37 D CB 0.160 40.848 40.800 -0.186 0.000 0.962 37 D HN -0.466 7.758 8.370 0.005 0.149 0.490 38 Y N -0.619 119.601 120.300 -0.134 0.000 2.314 38 Y HA -0.364 4.089 4.550 -0.161 0.000 0.293 38 Y C 1.560 177.400 175.900 -0.100 0.000 1.129 38 Y CA 3.584 61.592 58.100 -0.153 0.000 1.201 38 Y CB -0.054 38.270 38.460 -0.227 0.000 0.999 38 Y HN 0.000 8.240 8.280 0.065 0.079 0.541 39 F N 0.562 120.533 119.950 0.035 0.000 2.102 39 F HA -0.539 4.009 4.527 0.034 0.000 0.298 39 F C 1.328 177.132 175.800 0.008 0.000 1.105 39 F CA 3.997 62.043 58.000 0.076 0.000 1.239 39 F CB 0.201 39.333 39.000 0.220 0.000 0.991 39 F HN 0.298 8.591 8.300 0.334 0.207 0.474 40 K N -2.281 118.240 120.400 0.202 0.000 2.097 40 K HA -0.462 3.926 4.320 0.114 0.000 0.206 40 K C 2.126 178.674 176.600 -0.087 0.000 1.049 40 K CA 2.883 59.209 56.287 0.066 0.000 0.933 40 K CB -0.215 32.320 32.500 0.059 0.000 0.717 40 K HN 0.150 8.392 8.250 0.283 0.178 0.442 41 A N -3.744 118.991 122.820 -0.141 0.000 2.168 41 A HA -0.081 4.145 4.320 -0.156 0.000 0.215 41 A C -0.490 176.955 177.584 -0.232 0.000 1.152 41 A CA 1.143 53.071 52.037 -0.183 0.000 0.716 41 A CB -0.224 18.638 19.000 -0.231 0.000 0.794 41 A HN -0.055 7.811 8.150 -0.119 0.212 0.465 42 K N -6.827 113.346 120.400 -0.379 0.000 3.423 42 K HA -0.384 3.432 4.320 -0.988 -0.089 0.306 42 K C -1.508 174.607 176.600 -0.808 0.000 1.331 42 K CA 0.506 56.395 56.287 -0.663 0.000 0.905 42 K CB -2.954 29.334 32.500 -0.354 0.000 1.332 42 K HN -0.303 7.520 8.250 -0.349 0.217 0.473 43 D N -0.085 120.007 120.400 -0.513 0.000 2.485 43 D HA 0.219 4.677 4.640 -0.304 0.000 0.221 43 D C -0.517 175.643 176.300 -0.235 0.000 1.112 43 D CA -1.677 52.149 54.000 -0.290 0.000 0.911 43 D CB -0.030 40.770 40.800 -0.001 0.000 1.019 43 D HN 0.240 8.260 8.370 -0.350 0.140 0.516 44 Y N 3.263 123.590 120.300 0.046 0.000 2.516 44 Y HA -0.282 4.348 4.550 0.133 0.000 0.291 44 Y C 1.710 177.646 175.900 0.060 0.000 1.131 44 Y CA 1.502 59.654 58.100 0.087 0.000 1.281 44 Y CB -0.666 37.857 38.460 0.104 0.000 1.013 44 Y HN -0.159 7.827 8.280 -0.491 0.000 0.554 45 E N 1.404 121.686 120.200 0.137 0.000 2.046 45 E HA -0.365 4.058 4.350 0.121 0.000 0.190 45 E C 2.560 179.162 176.600 0.004 0.000 0.982 45 E CA 3.337 59.788 56.400 0.085 0.000 0.800 45 E CB -0.518 29.222 29.700 0.067 0.000 0.756 45 E HN -0.236 8.202 8.360 0.090 -0.024 0.449 46 N N -0.413 118.257 118.700 -0.051 0.000 2.244 46 N HA -0.231 4.439 4.740 -0.117 0.000 0.183 46 N C 1.966 177.390 175.510 -0.142 0.000 1.016 46 N CA 3.254 56.212 53.050 -0.154 0.000 0.866 46 N CB 0.062 38.329 38.487 -0.367 0.000 0.980 46 N HN 0.404 9.223 8.380 -0.026 -0.455 0.430 47 A N 1.599 124.324 122.820 -0.159 0.000 1.883 47 A HA -0.325 3.724 4.320 -0.452 0.000 0.217 47 A C 1.626 178.957 177.584 -0.421 0.000 1.186 47 A CA 3.219 55.060 52.037 -0.325 0.000 0.624 47 A CB -0.524 18.428 19.000 -0.080 0.000 0.822 47 A HN -0.454 7.646 8.150 -0.076 0.004 0.444 48 I N -1.543 118.983 120.570 -0.074 0.000 2.194 48 I HA -0.683 3.570 4.170 0.139 0.000 0.246 48 I C 1.860 177.948 176.117 -0.048 0.000 1.093 48 I CA 4.314 65.617 61.300 0.004 0.000 1.355 48 I CB -0.313 37.691 38.000 0.006 0.000 1.046 48 I HN 0.333 8.366 8.210 0.015 0.186 0.413 49 K N 0.722 121.064 120.400 -0.097 0.000 1.985 49 K HA -0.357 3.875 4.320 -0.148 0.000 0.210 49 K C 2.286 178.745 176.600 -0.236 0.000 1.047 49 K CA 3.723 59.903 56.287 -0.178 0.000 0.932 49 K CB -0.292 32.054 32.500 -0.256 0.000 0.716 49 K HN -0.310 7.805 8.250 -0.082 0.085 0.439 50 F N -1.415 118.344 119.950 -0.318 0.000 2.216 50 F HA -0.332 4.061 4.527 -0.223 0.000 0.300 50 F C 2.727 178.399 175.800 -0.212 0.000 1.085 50 F CA 3.991 61.815 58.000 -0.294 0.000 1.326 50 F CB -0.294 38.491 39.000 -0.359 0.000 1.027 50 F HN 0.082 8.401 8.300 0.032 0.000 0.497 51 Y N -1.531 118.779 120.300 0.016 0.000 2.200 51 Y HA -0.384 4.108 4.550 -0.098 0.000 0.290 51 Y C 2.314 178.114 175.900 -0.167 0.000 1.137 51 Y CA 1.714 59.766 58.100 -0.080 0.000 1.163 51 Y CB -1.250 37.173 38.460 -0.062 0.000 0.988 51 Y HN 0.415 8.556 8.280 -0.202 0.018 0.518 52 S N -0.237 115.458 115.700 -0.010 0.000 2.368 52 S HA -0.375 4.022 4.470 -0.120 0.000 0.225 52 S C 2.116 176.643 174.600 -0.123 0.000 1.030 52 S CA 3.830 61.974 58.200 -0.093 0.000 0.999 52 S CB -0.320 62.826 63.200 -0.091 0.000 0.844 52 S HN -0.071 8.159 8.310 0.000 0.080 0.459 53 Q N 0.815 120.524 119.800 -0.153 0.000 2.135 53 Q HA -0.360 3.887 4.340 -0.155 0.000 0.204 53 Q C 2.293 178.193 176.000 -0.166 0.000 0.981 53 Q CA 2.906 58.606 55.803 -0.172 0.000 0.856 53 Q CB -0.098 28.493 28.738 -0.246 0.000 0.902 53 Q HN 0.259 8.322 8.270 -0.165 0.108 0.425 54 A N -1.586 121.100 122.820 -0.224 0.000 1.972 54 A HA -0.240 3.860 4.320 -0.367 0.000 0.219 54 A C 1.203 178.595 177.584 -0.321 0.000 1.169 54 A CA 3.057 54.827 52.037 -0.446 0.000 0.635 54 A CB -0.421 18.035 19.000 -0.907 0.000 0.810 54 A HN -0.249 7.683 8.150 -0.177 0.111 0.446 55 I N -5.127 115.348 120.570 -0.159 0.000 3.428 55 I HA -0.077 4.283 4.170 0.132 -0.111 0.286 55 I C 0.926 177.045 176.117 0.003 0.000 1.287 55 I CA 1.358 62.657 61.300 -0.000 0.000 1.396 55 I CB -0.357 37.602 38.000 -0.068 0.000 1.062 55 I HN -0.749 7.226 8.210 -0.173 0.131 0.471 56 E N -0.716 119.456 120.200 -0.047 0.000 2.340 56 E HA -0.097 4.246 4.350 -0.012 0.000 0.194 56 E C 0.623 177.210 176.600 -0.021 0.000 0.996 56 E CA 2.105 58.485 56.400 -0.034 0.000 0.869 56 E CB 0.043 29.705 29.700 -0.063 0.000 0.835 56 E HN -0.649 7.452 8.360 -0.092 0.204 0.493 57 L N -2.380 118.824 121.223 -0.032 0.000 2.200 57 L HA -0.015 4.321 4.340 -0.008 0.000 0.200 57 L C 0.874 177.766 176.870 0.038 0.000 1.072 57 L CA 1.137 55.970 54.840 -0.011 0.000 0.787 57 L CB 1.036 43.074 42.059 -0.036 0.000 0.957 57 L HN -0.551 7.486 8.230 -0.066 0.153 0.459 58 N N -2.563 116.186 118.700 0.082 0.000 2.483 58 N HA 0.351 5.158 4.740 0.110 0.000 0.285 58 N C -2.325 173.283 175.510 0.162 0.000 1.210 58 N CA -2.538 50.605 53.050 0.155 0.000 0.931 58 N CB 2.900 41.575 38.487 0.312 0.000 1.220 58 N HN -0.201 8.101 8.380 0.044 0.105 0.542 59 P HA 0.475 5.006 4.420 0.184 0.000 0.187 59 P C 0.160 177.581 177.300 0.203 0.000 1.067 59 P CA 0.693 63.891 63.100 0.164 0.000 0.882 59 P CB 1.269 33.024 31.700 0.092 0.000 0.734 60 S N 0.648 116.397 115.700 0.082 0.000 3.122 60 S HA -0.082 4.356 4.470 -0.053 0.000 0.249 60 S C -1.151 173.414 174.600 -0.058 0.000 1.334 60 S CA 0.420 58.610 58.200 -0.016 0.000 1.251 60 S CB -1.769 61.397 63.200 -0.057 0.000 1.034 60 S HN 0.035 8.378 8.310 0.056 0.000 0.478 61 N N 2.441 121.151 118.700 0.017 0.000 2.420 61 N HA 0.048 4.649 4.740 -0.232 0.000 0.249 61 N C -0.383 175.031 175.510 -0.160 0.000 1.033 61 N CA -0.813 52.133 53.050 -0.173 0.000 0.944 61 N CB 1.023 39.257 38.487 -0.422 0.000 1.113 61 N HN -0.480 7.906 8.380 0.184 0.105 0.502 62 A N 6.591 129.227 122.820 -0.307 0.000 2.125 62 A HA -0.225 3.984 4.320 -0.185 0.000 0.219 62 A C 1.274 178.643 177.584 -0.358 0.000 1.156 62 A CA 2.465 54.303 52.037 -0.332 0.000 0.671 62 A CB -0.241 18.461 19.000 -0.498 0.000 0.794 62 A HN 0.715 8.656 8.150 -0.349 0.000 0.459 63 I N -2.762 117.514 120.570 -0.490 0.000 2.480 63 I HA -0.423 3.609 4.170 -0.231 0.000 0.251 63 I C 1.273 177.319 176.117 -0.118 0.000 1.124 63 I CA 3.598 64.689 61.300 -0.348 0.000 1.444 63 I CB 0.016 37.768 38.000 -0.413 0.000 1.098 63 I HN 0.219 8.365 8.210 -0.557 -0.271 0.428 64 Y N -0.322 119.964 120.300 -0.023 0.000 2.263 64 Y HA -0.193 4.497 4.550 -0.118 -0.210 0.292 64 Y C 2.744 178.578 175.900 -0.109 0.000 1.130 64 Y CA 0.210 58.276 58.100 -0.057 0.000 1.179 64 Y CB -1.422 37.037 38.460 -0.001 0.000 0.998 64 Y HN -0.674 7.415 8.280 -0.397 -0.048 0.532 65 Y N -1.318 119.012 120.300 0.051 0.000 2.373 65 Y HA -0.056 4.527 4.550 0.055 0.000 0.293 65 Y C 2.543 178.450 175.900 0.011 0.000 1.129 65 Y CA 3.185 61.304 58.100 0.032 0.000 1.226 65 Y CB -0.421 38.056 38.460 0.028 0.000 1.000 65 Y HN -0.361 8.168 8.280 0.416 0.000 0.549 66 G N -0.995 107.886 108.800 0.136 0.000 2.421 66 G HA2 -0.370 3.706 3.960 0.194 0.000 0.217 66 G HA3 -0.370 3.684 3.960 0.157 0.000 0.217 66 G C 0.949 175.825 174.900 -0.040 0.000 1.143 66 G CA 1.733 46.903 45.100 0.116 0.000 0.784 66 G HN 0.005 8.151 8.290 0.119 0.216 0.541 67 N N 2.121 120.691 118.700 -0.216 0.000 2.084 67 N HA -0.336 4.108 4.740 -0.494 0.000 0.190 67 N C 1.989 177.080 175.510 -0.698 0.000 1.030 67 N CA 3.501 56.152 53.050 -0.665 0.000 0.849 67 N CB -0.029 37.723 38.487 -1.224 0.000 1.012 67 N HN -0.000 8.087 8.380 -0.136 0.212 0.423 68 R N -0.404 119.816 120.500 -0.467 0.000 2.090 68 R HA -0.304 3.974 4.340 -0.103 0.000 0.228 68 R C 1.672 177.797 176.300 -0.292 0.000 1.110 68 R CA 3.500 59.427 56.100 -0.289 0.000 0.973 68 R CB 0.152 30.308 30.300 -0.240 0.000 0.869 68 R HN -0.337 7.721 8.270 -0.353 0.000 0.440 69 S N 0.475 116.163 115.700 -0.020 0.000 2.382 69 S HA -0.292 4.472 4.470 0.490 0.000 0.228 69 S C 1.708 176.413 174.600 0.174 0.000 1.027 69 S CA 3.828 62.158 58.200 0.217 0.000 0.991 69 S CB -0.418 62.922 63.200 0.233 0.000 0.823 69 S HN -0.450 7.920 8.310 -0.008 -0.065 0.469 70 L N 2.391 123.659 121.223 0.075 0.000 2.083 70 L HA -0.281 4.144 4.340 0.141 0.000 0.209 70 L C 1.457 178.415 176.870 0.147 0.000 1.083 70 L CA 2.280 57.183 54.840 0.104 0.000 0.752 70 L CB -0.994 41.086 42.059 0.036 0.000 0.899 70 L HN -0.567 7.664 8.230 0.007 0.003 0.433 71 A N -0.829 122.065 122.820 0.123 0.000 1.877 71 A HA -0.354 4.128 4.320 0.269 0.000 0.216 71 A C 2.048 179.702 177.584 0.117 0.000 1.186 71 A CA 3.045 55.189 52.037 0.179 0.000 0.620 71 A CB -0.686 18.457 19.000 0.239 0.000 0.822 71 A HN -0.367 7.706 8.150 0.032 0.096 0.443 72 Y N -2.443 117.961 120.300 0.173 0.000 2.241 72 Y HA -0.203 4.416 4.550 0.115 0.000 0.286 72 Y C 2.876 178.835 175.900 0.098 0.000 1.166 72 Y CA 1.728 59.907 58.100 0.132 0.000 1.203 72 Y CB -1.061 37.509 38.460 0.182 0.000 0.977 72 Y HN 0.229 8.407 8.280 -0.169 0.000 0.529 73 L N -3.546 117.865 121.223 0.313 0.000 2.291 73 L HA -0.285 4.413 4.340 0.597 0.000 0.214 73 L C 0.793 177.815 176.870 0.252 0.000 1.120 73 L CA 2.144 57.194 54.840 0.350 0.000 0.799 73 L CB -0.468 41.738 42.059 0.245 0.000 0.925 73 L HN -0.100 8.069 8.230 0.279 0.229 0.446 74 R N -4.440 116.078 120.500 0.030 0.000 2.100 74 R HA -0.027 4.251 4.340 -0.103 0.000 0.220 74 R C 1.792 177.990 176.300 -0.171 0.000 1.091 74 R CA 1.477 57.434 56.100 -0.239 0.000 0.986 74 R CB -0.138 29.560 30.300 -1.002 0.000 0.888 74 R HN -0.387 7.736 8.270 0.029 0.164 0.444 75 T N -2.032 112.468 114.554 -0.091 0.000 2.697 75 T HA -0.052 4.309 4.350 0.017 0.000 0.244 75 T C 0.726 175.376 174.700 -0.084 0.000 1.090 75 T CA 2.615 64.705 62.100 -0.015 0.000 1.255 75 T CB 0.975 69.891 68.868 0.079 0.000 0.931 75 T HN -0.338 7.877 8.240 -0.042 0.000 0.406 76 E N -3.917 116.113 120.200 -0.283 0.000 2.634 76 E HA 0.151 3.831 4.350 -1.117 0.000 0.129 76 E C -0.359 175.641 176.600 -1.000 0.000 0.836 76 E CA 0.234 56.199 56.400 -0.726 0.000 1.403 76 E CB -0.345 29.152 29.700 -0.339 0.000 0.980 76 E HN -0.435 7.810 8.360 -0.193 0.000 0.456 77 C N 2.073 120.979 119.300 -0.656 0.000 2.404 77 C HA 0.319 4.346 4.460 -0.722 0.000 0.325 77 C C 0.430 175.193 174.990 -0.378 0.000 1.363 77 C CA -1.917 56.777 59.018 -0.540 0.000 1.775 77 C CB -1.500 26.111 27.740 -0.215 0.000 2.254 77 C HN 0.471 8.452 8.230 -0.414 0.000 0.568 78 Y N 0.746 120.983 120.300 -0.105 0.000 2.298 78 Y HA -0.341 4.224 4.550 0.025 0.000 0.287 78 Y C 2.027 177.876 175.900 -0.085 0.000 1.164 78 Y CA 2.241 60.312 58.100 -0.048 0.000 1.229 78 Y CB -1.651 36.782 38.460 -0.045 0.000 0.977 78 Y HN -0.746 6.671 8.280 -1.276 0.097 0.538 79 G N -1.053 107.679 108.800 -0.113 0.000 2.421 79 G HA2 -0.378 3.447 3.960 -0.225 0.000 0.216 79 G HA3 -0.378 3.565 3.960 -0.028 0.000 0.216 79 G C 1.194 176.073 174.900 -0.036 0.000 1.171 79 G CA 2.100 47.127 45.100 -0.121 0.000 0.775 79 G HN 0.288 8.400 8.290 -0.258 0.023 0.543 80 Y N 2.039 122.230 120.300 -0.181 0.000 2.242 80 Y HA -0.283 4.151 4.550 -0.193 0.000 0.291 80 Y C 2.153 178.021 175.900 -0.053 0.000 1.137 80 Y CA -0.053 57.870 58.100 -0.294 0.000 1.181 80 Y CB -1.103 36.789 38.460 -0.948 0.000 0.989 80 Y HN -0.576 7.266 8.280 -0.612 0.071 0.527 81 A N -0.101 122.848 122.820 0.216 0.000 1.883 81 A HA -0.394 4.229 4.320 0.504 0.000 0.217 81 A C 1.524 179.244 177.584 0.226 0.000 1.186 81 A CA 3.235 55.474 52.037 0.337 0.000 0.624 81 A CB -0.575 18.625 19.000 0.334 0.000 0.822 81 A HN 0.627 8.643 8.150 0.100 0.193 0.444 82 L N -1.216 120.099 121.223 0.154 0.000 2.012 82 L HA -0.343 4.052 4.340 0.092 0.000 0.210 82 L C 1.727 178.664 176.870 0.112 0.000 1.073 82 L CA 3.293 58.195 54.840 0.103 0.000 0.748 82 L CB -1.093 41.002 42.059 0.060 0.000 0.891 82 L HN 0.366 8.569 8.230 0.141 0.112 0.431 83 N N -0.803 117.971 118.700 0.123 0.000 2.166 83 N HA -0.359 4.437 4.740 0.093 0.000 0.186 83 N C 2.307 177.914 175.510 0.163 0.000 1.019 83 N CA 3.293 56.416 53.050 0.122 0.000 0.856 83 N CB -0.288 38.271 38.487 0.120 0.000 0.993 83 N HN -0.449 8.006 8.380 0.124 0.000 0.426 84 D N -0.185 120.352 120.400 0.228 0.000 2.123 84 D HA -0.139 4.710 4.640 0.350 0.000 0.200 84 D C 1.886 178.346 176.300 0.267 0.000 0.976 84 D CA 2.991 57.178 54.000 0.311 0.000 0.831 84 D CB 0.113 41.149 40.800 0.393 0.000 0.974 84 D HN 0.089 8.401 8.370 0.237 0.199 0.469 85 A N -0.989 121.956 122.820 0.208 0.000 1.930 85 A HA -0.202 4.227 4.320 0.181 0.000 0.217 85 A C 1.897 179.552 177.584 0.118 0.000 1.175 85 A CA 2.987 55.121 52.037 0.163 0.000 0.627 85 A CB -0.420 18.663 19.000 0.137 0.000 0.815 85 A HN 0.362 8.525 8.150 0.209 0.113 0.443 86 T N 0.227 114.842 114.554 0.101 0.000 2.833 86 T HA -0.328 4.066 4.350 0.075 0.000 0.269 86 T C 1.808 176.531 174.700 0.038 0.000 1.054 86 T CA 4.407 66.549 62.100 0.070 0.000 1.135 86 T CB -0.403 68.501 68.868 0.060 0.000 0.869 86 T HN 0.045 8.351 8.240 0.111 0.000 0.466 87 R N 1.365 121.890 120.500 0.041 0.000 2.120 87 R HA -0.360 3.939 4.340 -0.069 0.000 0.234 87 R C 1.688 177.890 176.300 -0.163 0.000 1.123 87 R CA 2.320 58.384 56.100 -0.060 0.000 0.975 87 R CB -1.000 29.288 30.300 -0.020 0.000 0.866 87 R HN -0.402 7.811 8.270 0.096 0.115 0.446 88 A N -0.076 122.709 122.820 -0.058 0.000 1.930 88 A HA -0.168 4.033 4.320 -0.197 0.000 0.217 88 A C 2.068 179.609 177.584 -0.073 0.000 1.175 88 A CA 2.955 54.945 52.037 -0.079 0.000 0.627 88 A CB -0.853 18.179 19.000 0.054 0.000 0.815 88 A HN -0.468 7.592 8.150 0.047 0.118 0.443 89 I N -2.087 118.475 120.570 -0.013 0.000 2.335 89 I HA -0.276 4.023 4.170 -0.032 -0.148 0.251 89 I C 2.069 178.176 176.117 -0.016 0.000 1.129 89 I CA 1.705 63.006 61.300 0.002 0.000 1.402 89 I CB -1.832 36.218 38.000 0.083 0.000 1.069 89 I HN -0.299 7.852 8.210 0.022 0.072 0.424 90 E N -1.511 118.660 120.200 -0.048 0.000 2.158 90 E HA -0.192 4.140 4.350 -0.031 0.000 0.191 90 E C 2.166 178.707 176.600 -0.099 0.000 0.982 90 E CA 2.215 58.577 56.400 -0.063 0.000 0.823 90 E CB -0.340 29.314 29.700 -0.076 0.000 0.766 90 E HN -0.498 7.700 8.360 -0.055 0.129 0.468 91 L N -2.630 118.501 121.223 -0.152 0.000 2.102 91 L HA -0.101 4.146 4.340 -0.156 0.000 0.202 91 L C 1.031 177.814 176.870 -0.144 0.000 1.076 91 L CA 1.602 56.337 54.840 -0.176 0.000 0.761 91 L CB 0.763 42.666 42.059 -0.260 0.000 0.921 91 L HN -0.720 7.266 8.230 -0.167 0.144 0.444 92 D N -1.921 118.390 120.400 -0.149 0.000 2.408 92 D HA 0.216 4.795 4.640 -0.102 0.000 0.261 92 D C -0.800 175.459 176.300 -0.069 0.000 1.190 92 D CA -1.338 52.586 54.000 -0.126 0.000 0.910 92 D CB 0.422 41.093 40.800 -0.216 0.000 1.097 92 D HN 0.163 8.325 8.370 -0.153 0.115 0.522 93 K N 4.904 125.290 120.400 -0.023 0.000 2.152 93 K HA -0.235 4.378 4.320 0.046 -0.265 0.206 93 K C 0.216 176.869 176.600 0.087 0.000 1.048 93 K CA 1.493 57.803 56.287 0.040 0.000 0.933 93 K CB 0.350 32.880 32.500 0.050 0.000 0.721 93 K HN 0.368 8.602 8.250 -0.028 0.000 0.447 94 K N -0.622 119.807 120.400 0.048 0.000 2.464 94 K HA 0.278 4.667 4.320 0.115 0.000 0.252 94 K C -1.491 175.080 176.600 -0.049 0.000 1.000 94 K CA -1.237 55.083 56.287 0.054 0.000 0.951 94 K CB 0.424 33.011 32.500 0.144 0.000 1.183 94 K HN -0.581 7.683 8.250 0.027 0.003 0.445 95 Y N 7.141 127.117 120.300 -0.539 0.000 2.333 95 Y HA 0.197 4.605 4.550 -0.236 0.000 0.324 95 Y C -1.305 174.282 175.900 -0.522 0.000 1.033 95 Y CA -1.317 56.537 58.100 -0.409 0.000 1.224 95 Y CB 2.141 40.411 38.460 -0.316 0.000 1.120 95 Y HN 0.202 7.976 8.280 -0.844 0.000 0.457 96 I N 7.804 128.113 120.570 -0.435 0.000 2.315 96 I HA -0.442 3.766 4.170 0.064 0.000 0.248 96 I C 0.773 176.690 176.117 -0.333 0.000 1.117 96 I CA 2.349 63.521 61.300 -0.213 0.000 1.404 96 I CB -0.595 37.363 38.000 -0.070 0.000 1.071 96 I HN 0.363 8.408 8.210 -0.274 0.000 0.419 97 K N -2.281 117.668 120.400 -0.752 0.000 2.362 97 K HA -0.150 3.967 4.320 -0.339 0.000 0.200 97 K C 2.439 178.770 176.600 -0.448 0.000 1.046 97 K CA 2.365 58.278 56.287 -0.624 0.000 0.952 97 K CB -1.122 30.937 32.500 -0.735 0.000 0.753 97 K HN 0.384 8.019 8.250 -1.024 0.000 0.466 98 G N -0.248 108.173 108.800 -0.632 0.000 2.417 98 G HA2 -0.129 3.907 3.960 0.098 0.000 0.212 98 G HA3 -0.129 3.882 3.960 0.085 0.000 0.212 98 G C 1.418 176.314 174.900 -0.007 0.000 1.187 98 G CA 1.708 46.757 45.100 -0.085 0.000 0.804 98 G HN -0.274 7.187 8.290 -1.050 0.199 0.534 99 Y N 2.141 122.458 120.300 0.028 0.000 2.165 99 Y HA -0.262 4.292 4.550 0.006 0.000 0.286 99 Y C 2.336 178.236 175.900 -0.001 0.000 1.155 99 Y CA 2.162 60.273 58.100 0.018 0.000 1.164 99 Y CB -1.015 37.462 38.460 0.027 0.000 0.978 99 Y HN 0.058 8.068 8.280 -0.450 0.000 0.513 100 Y N -0.558 119.799 120.300 0.094 0.000 2.181 100 Y HA -0.486 4.136 4.550 0.119 0.000 0.288 100 Y C 1.572 177.493 175.900 0.034 0.000 1.146 100 Y CA 3.972 62.130 58.100 0.096 0.000 1.164 100 Y CB 0.143 38.676 38.460 0.122 0.000 0.982 100 Y HN -0.269 8.175 8.280 0.300 0.016 0.515 101 R N -1.529 119.090 120.500 0.199 0.000 2.090 101 R HA -0.407 4.019 4.340 0.145 0.000 0.228 101 R C 1.764 178.084 176.300 0.033 0.000 1.110 101 R CA 3.098 59.275 56.100 0.127 0.000 0.973 101 R CB -0.109 30.279 30.300 0.147 0.000 0.869 101 R HN -0.486 7.812 8.270 0.211 0.098 0.440 102 R N -0.492 120.022 120.500 0.024 0.000 2.081 102 R HA -0.295 4.066 4.340 0.035 0.000 0.235 102 R C 1.982 178.209 176.300 -0.122 0.000 1.131 102 R CA 3.260 59.359 56.100 -0.001 0.000 0.960 102 R CB -0.080 30.246 30.300 0.044 0.000 0.856 102 R HN 0.195 8.323 8.270 0.060 0.179 0.436 103 A N -2.298 120.346 122.820 -0.293 0.000 1.940 103 A HA -0.241 3.810 4.320 -0.448 0.000 0.219 103 A C 1.488 178.767 177.584 -0.509 0.000 1.176 103 A CA 3.013 54.668 52.037 -0.636 0.000 0.631 103 A CB -0.798 17.301 19.000 -1.503 0.000 0.814 103 A HN 0.516 8.412 8.150 -0.238 0.112 0.446 104 A N -1.936 120.697 122.820 -0.312 0.000 1.969 104 A HA -0.116 4.205 4.320 0.002 0.000 0.218 104 A C 2.243 179.771 177.584 -0.092 0.000 1.169 104 A CA 2.580 54.560 52.037 -0.095 0.000 0.635 104 A CB -0.724 18.263 19.000 -0.022 0.000 0.810 104 A HN -0.229 7.618 8.150 -0.287 0.130 0.445 105 S N -1.049 114.613 115.700 -0.064 0.000 2.371 105 S HA -0.315 4.147 4.470 -0.014 0.000 0.224 105 S C 1.977 176.536 174.600 -0.068 0.000 1.029 105 S CA 3.516 61.704 58.200 -0.019 0.000 0.978 105 S CB -0.546 62.689 63.200 0.059 0.000 0.833 105 S HN -0.479 7.680 8.310 -0.063 0.113 0.466 106 N N 2.483 121.124 118.700 -0.097 0.000 2.104 106 N HA -0.292 4.388 4.740 -0.101 0.000 0.190 106 N C 2.078 177.495 175.510 -0.155 0.000 1.024 106 N CA 2.910 55.889 53.050 -0.119 0.000 0.853 106 N CB -0.205 38.206 38.487 -0.128 0.000 1.008 106 N HN -0.093 8.223 8.380 -0.107 0.000 0.424 107 M N 0.475 120.004 119.600 -0.117 0.000 2.080 107 M HA -0.308 4.165 4.480 -0.011 0.000 0.260 107 M C 2.566 178.794 176.300 -0.120 0.000 1.068 107 M CA 2.937 58.214 55.300 -0.038 0.000 1.109 107 M CB -0.805 31.857 32.600 0.103 0.000 1.342 107 M HN 0.527 8.625 8.290 -0.129 0.115 0.405 108 A N -0.801 121.902 122.820 -0.195 0.000 1.969 108 A HA -0.179 3.966 4.320 -0.293 0.000 0.218 108 A C 1.497 178.942 177.584 -0.232 0.000 1.169 108 A CA 2.493 54.322 52.037 -0.347 0.000 0.635 108 A CB -0.534 17.985 19.000 -0.802 0.000 0.810 108 A HN -0.103 7.834 8.150 -0.181 0.104 0.445 109 L N -5.895 115.226 121.223 -0.170 0.000 2.599 109 L HA -0.025 4.291 4.340 -0.041 0.000 0.230 109 L C 0.302 177.036 176.870 -0.226 0.000 1.141 109 L CA -0.240 54.529 54.840 -0.118 0.000 0.877 109 L CB 0.019 42.033 42.059 -0.075 0.000 1.009 109 L HN -0.507 7.487 8.230 -0.171 0.133 0.447 110 G N -2.421 106.131 108.800 -0.413 0.000 2.157 110 G HA2 -0.336 3.326 3.960 -0.496 0.000 0.239 110 G HA3 -0.336 2.897 3.960 -1.211 0.000 0.239 110 G C -0.107 174.212 174.900 -0.968 0.000 0.982 110 G CA 0.066 44.691 45.100 -0.792 0.000 0.650 110 G HN -0.479 7.392 8.290 -0.377 0.192 0.527 111 K N 2.320 122.367 120.400 -0.588 0.000 2.333 111 K HA 0.207 4.333 4.320 -0.323 0.000 0.241 111 K C -0.086 176.346 176.600 -0.279 0.000 1.193 111 K CA -2.137 53.933 56.287 -0.362 0.000 1.142 111 K CB -1.468 30.919 32.500 -0.187 0.000 1.731 111 K HN 0.049 7.981 8.250 -0.440 0.054 0.344 112 F N 0.276 120.216 119.950 -0.016 0.000 2.234 112 F HA -0.284 4.243 4.527 -0.001 0.000 0.299 112 F C 2.066 177.863 175.800 -0.004 0.000 1.087 112 F CA 3.494 61.489 58.000 -0.010 0.000 1.340 112 F CB -0.177 38.812 39.000 -0.017 0.000 1.031 112 F HN -0.491 7.387 8.300 -0.643 0.036 0.500 113 R N -1.962 118.619 120.500 0.135 0.000 2.127 113 R HA -0.239 4.157 4.340 0.095 0.000 0.217 113 R C 1.544 177.868 176.300 0.039 0.000 1.074 113 R CA 3.447 59.596 56.100 0.081 0.000 0.991 113 R CB -0.695 29.640 30.300 0.059 0.000 0.895 113 R HN 0.274 8.585 8.270 0.099 0.019 0.450 114 A N -0.432 122.388 122.820 -0.000 0.000 1.898 114 A HA -0.053 4.256 4.320 -0.018 0.000 0.216 114 A C 1.741 179.295 177.584 -0.049 0.000 1.181 114 A CA 2.361 54.381 52.037 -0.029 0.000 0.620 114 A CB -0.847 18.121 19.000 -0.053 0.000 0.819 114 A HN -0.211 7.930 8.150 -0.015 0.000 0.442 115 A N -1.749 121.039 122.820 -0.054 0.000 1.930 115 A HA -0.300 3.867 4.320 -0.255 0.000 0.217 115 A C 1.221 178.780 177.584 -0.042 0.000 1.175 115 A CA 2.866 54.826 52.037 -0.130 0.000 0.627 115 A CB -0.395 18.578 19.000 -0.045 0.000 0.815 115 A HN 0.504 8.522 8.150 -0.034 0.111 0.443 116 L N -0.992 120.297 121.223 0.111 0.000 2.083 116 L HA -0.235 4.300 4.340 0.326 0.000 0.209 116 L C 1.352 178.327 176.870 0.174 0.000 1.083 116 L CA 2.990 57.944 54.840 0.191 0.000 0.752 116 L CB -0.225 41.905 42.059 0.119 0.000 0.899 116 L HN -0.326 7.766 8.230 0.097 0.197 0.433 117 R N -1.934 118.611 120.500 0.075 0.000 2.148 117 R HA -0.247 4.144 4.340 0.084 0.000 0.223 117 R C 1.913 178.208 176.300 -0.008 0.000 1.088 117 R CA 2.229 58.356 56.100 0.044 0.000 0.985 117 R CB -1.565 28.741 30.300 0.011 0.000 0.880 117 R HN -0.120 8.089 8.270 0.044 0.088 0.451 118 D N 1.495 121.862 120.400 -0.055 0.000 2.120 118 D HA -0.115 4.454 4.640 -0.118 0.000 0.202 118 D C 2.376 178.654 176.300 -0.037 0.000 0.972 118 D CA 4.642 58.577 54.000 -0.108 0.000 0.837 118 D CB 0.017 40.709 40.800 -0.180 0.000 0.989 118 D HN -0.587 7.637 8.370 -0.068 0.105 0.469 119 Y N -0.682 119.662 120.300 0.072 0.000 2.224 119 Y HA -0.441 4.186 4.550 0.128 0.000 0.289 119 Y C 2.137 178.129 175.900 0.154 0.000 1.146 119 Y CA 2.759 60.938 58.100 0.131 0.000 1.182 119 Y CB -0.553 37.995 38.460 0.145 0.000 0.983 119 Y HN 0.396 8.599 8.280 -0.127 0.000 0.524 120 E N -1.250 119.149 120.200 0.332 0.000 2.058 120 E HA -0.479 3.782 4.350 -0.148 0.000 0.194 120 E C 2.163 178.717 176.600 -0.075 0.000 0.997 120 E CA 3.455 59.912 56.400 0.095 0.000 0.801 120 E CB -0.263 29.538 29.700 0.169 0.000 0.746 120 E HN 0.440 8.877 8.360 0.339 0.127 0.450 121 T N 1.510 116.017 114.554 -0.079 0.000 2.746 121 T HA -0.342 3.902 4.350 -0.176 0.000 0.267 121 T C 2.129 176.751 174.700 -0.131 0.000 1.039 121 T CA 4.654 66.637 62.100 -0.196 0.000 1.142 121 T CB -0.403 68.207 68.868 -0.429 0.000 0.866 121 T HN -0.562 7.650 8.240 -0.047 0.000 0.444 122 V N 1.116 121.033 119.914 0.004 0.000 2.287 122 V HA -0.400 3.832 4.120 0.187 0.000 0.248 122 V C 1.596 177.728 176.094 0.062 0.000 1.053 122 V CA 4.235 66.621 62.300 0.143 0.000 1.027 122 V CB -0.777 31.244 31.823 0.330 0.000 0.646 122 V HN -0.316 7.821 8.190 0.034 0.074 0.447 123 V N -1.945 117.964 119.914 -0.008 0.000 3.380 123 V HA -0.224 3.873 4.120 -0.039 0.000 0.268 123 V C 0.670 176.668 176.094 -0.160 0.000 1.168 123 V CA 1.298 63.530 62.300 -0.113 0.000 1.156 123 V CB -0.344 31.303 31.823 -0.294 0.000 0.785 123 V HN 0.036 8.156 8.190 0.006 0.074 0.487 124 K N -1.173 119.148 120.400 -0.132 0.000 2.352 124 K HA -0.131 4.114 4.320 -0.125 0.000 0.194 124 K C 0.661 177.233 176.600 -0.048 0.000 1.038 124 K CA 2.345 58.566 56.287 -0.109 0.000 1.023 124 K CB 0.222 32.652 32.500 -0.116 0.000 0.840 124 K HN -0.415 7.574 8.250 -0.114 0.193 0.519 125 V N -1.383 118.521 119.914 -0.017 0.000 2.575 125 V HA -0.136 3.996 4.120 0.020 0.000 0.242 125 V C 0.037 176.155 176.094 0.040 0.000 1.045 125 V CA 1.673 63.988 62.300 0.025 0.000 1.065 125 V CB 1.235 33.100 31.823 0.071 0.000 0.717 125 V HN -0.516 7.513 8.190 -0.020 0.149 0.467 126 K N -3.157 117.267 120.400 0.039 0.000 2.762 126 K HA 0.439 4.808 4.320 0.081 0.000 0.180 126 K C -1.770 174.854 176.600 0.040 0.000 1.067 126 K CA -2.682 53.638 56.287 0.055 0.000 0.973 126 K CB -1.611 30.915 32.500 0.043 0.000 1.290 126 K HN -0.261 8.008 8.250 0.032 0.000 0.604 127 P HA -0.072 4.362 4.420 -0.090 -0.068 0.221 127 P C -0.705 176.535 177.300 -0.099 0.000 1.150 127 P CA 1.124 64.175 63.100 -0.082 0.000 0.800 127 P CB 0.132 31.738 31.700 -0.155 0.000 0.787 128 H N -5.202 113.858 119.070 -0.017 0.000 2.556 128 H HA 0.012 4.562 4.556 -0.009 0.000 0.268 128 H C -0.725 174.597 175.328 -0.009 0.000 0.996 128 H CA 0.595 56.637 56.048 -0.011 0.000 1.157 128 H CB 0.045 29.800 29.762 -0.011 0.000 1.355 128 H HN 0.057 8.421 8.280 0.200 0.036 0.597 129 D N -0.519 119.930 120.400 0.083 0.000 2.274 129 D HA 0.081 4.749 4.640 0.046 0.000 0.239 129 D C 0.221 176.538 176.300 0.027 0.000 1.104 129 D CA -1.332 52.694 54.000 0.043 0.000 0.840 129 D CB 1.410 42.222 40.800 0.020 0.000 1.100 129 D HN -0.768 7.449 8.370 0.067 0.194 0.477 130 K N 7.303 127.717 120.400 0.023 0.000 2.160 130 K HA -0.417 3.918 4.320 0.025 0.000 0.206 130 K C 0.869 177.488 176.600 0.031 0.000 1.047 130 K CA 3.462 59.763 56.287 0.023 0.000 0.930 130 K CB -0.905 31.606 32.500 0.017 0.000 0.720 130 K HN 0.490 8.755 8.250 0.025 0.000 0.450 131 D N -1.543 118.866 120.400 0.015 0.000 2.123 131 D HA -0.181 4.490 4.640 0.052 0.000 0.200 131 D C 1.087 177.460 176.300 0.122 0.000 0.976 131 D CA 3.337 57.349 54.000 0.021 0.000 0.831 131 D CB -0.247 40.486 40.800 -0.112 0.000 0.974 131 D HN -0.706 7.788 8.370 -0.003 -0.125 0.469 132 A N -0.262 122.613 122.820 0.091 0.000 1.877 132 A HA -0.416 4.097 4.320 0.322 0.000 0.216 132 A C 2.012 179.694 177.584 0.162 0.000 1.186 132 A CA 3.140 55.281 52.037 0.173 0.000 0.620 132 A CB -0.383 18.674 19.000 0.093 0.000 0.822 132 A HN -0.701 7.655 8.150 0.032 -0.187 0.443 133 K N -1.651 118.808 120.400 0.098 0.000 1.978 133 K HA -0.422 3.992 4.320 0.156 0.000 0.214 133 K C 1.966 178.631 176.600 0.108 0.000 1.049 133 K CA 3.166 59.522 56.287 0.114 0.000 0.939 133 K CB -0.119 32.418 32.500 0.061 0.000 0.721 133 K HN -0.375 7.915 8.250 0.066 0.000 0.441 134 M N 0.232 119.867 119.600 0.059 0.000 2.113 134 M HA -0.450 4.030 4.480 -0.000 0.000 0.255 134 M C 2.043 178.297 176.300 -0.077 0.000 1.073 134 M CA 4.023 59.328 55.300 0.009 0.000 1.091 134 M CB 0.095 32.711 32.600 0.027 0.000 1.309 134 M HN 0.471 8.680 8.290 0.063 0.119 0.407 135 K N -3.166 117.151 120.400 -0.138 0.000 2.228 135 K HA -0.237 3.807 4.320 -0.459 0.000 0.202 135 K C 1.936 178.131 176.600 -0.674 0.000 1.051 135 K CA 1.877 57.829 56.287 -0.559 0.000 0.960 135 K CB -0.621 31.290 32.500 -0.982 0.000 0.743 135 K HN -0.641 7.613 8.250 0.006 0.000 0.458 136 Y N 1.448 121.530 120.300 -0.363 0.000 2.114 136 Y HA -0.449 4.060 4.550 -0.069 0.000 0.284 136 Y C 1.401 177.237 175.900 -0.107 0.000 1.143 136 Y CA 3.616 61.634 58.100 -0.136 0.000 1.135 136 Y CB -0.397 38.061 38.460 -0.004 0.000 0.980 136 Y HN -0.741 7.464 8.280 0.006 0.078 0.499 137 Q N -3.336 116.335 119.800 -0.215 0.000 2.167 137 Q HA -0.421 3.632 4.340 -0.479 0.000 0.202 137 Q C 2.289 178.136 176.000 -0.255 0.000 0.970 137 Q CA 3.075 58.713 55.803 -0.276 0.000 0.855 137 Q CB -0.361 28.332 28.738 -0.076 0.000 0.911 137 Q HN 0.484 8.759 8.270 0.009 0.000 0.438 138 E N 1.255 121.320 120.200 -0.224 0.000 2.031 138 E HA -0.291 3.963 4.350 -0.160 0.000 0.193 138 E C 2.151 178.632 176.600 -0.198 0.000 0.994 138 E CA 2.953 59.234 56.400 -0.198 0.000 0.800 138 E CB 0.072 29.651 29.700 -0.202 0.000 0.752 138 E HN -0.323 7.891 8.360 -0.217 0.016 0.447 139 C N -0.937 118.238 119.300 -0.209 0.000 2.440 139 C HA -0.257 4.187 4.460 -0.026 0.000 0.278 139 C C 1.529 176.438 174.990 -0.135 0.000 1.295 139 C CA 3.637 62.613 59.018 -0.069 0.000 1.738 139 C CB -0.702 27.129 27.740 0.152 0.000 1.987 139 C HN 0.056 8.104 8.230 -0.303 0.000 0.492 140 N N 1.095 119.625 118.700 -0.282 0.000 2.043 140 N HA -0.355 4.239 4.740 -0.244 0.000 0.193 140 N C 1.733 177.111 175.510 -0.219 0.000 1.037 140 N CA 3.957 56.812 53.050 -0.325 0.000 0.851 140 N CB 0.365 38.478 38.487 -0.624 0.000 1.027 140 N HN 0.278 8.313 8.380 -0.376 0.119 0.422 141 K N -0.838 119.434 120.400 -0.213 0.000 2.103 141 K HA -0.281 3.953 4.320 -0.144 0.000 0.207 141 K C 2.556 179.051 176.600 -0.175 0.000 1.048 141 K CA 2.887 59.075 56.287 -0.165 0.000 0.930 141 K CB -0.461 31.953 32.500 -0.145 0.000 0.716 141 K HN 0.158 8.144 8.250 -0.240 0.120 0.444 142 I N -0.450 119.988 120.570 -0.220 0.000 2.394 142 I HA -0.366 3.627 4.170 -0.295 0.000 0.251 142 I C 1.883 177.812 176.117 -0.313 0.000 1.136 142 I CA 3.336 64.441 61.300 -0.326 0.000 1.425 142 I CB -0.174 37.533 38.000 -0.488 0.000 1.079 142 I HN -0.634 7.356 8.210 -0.210 0.093 0.425 143 V N -0.124 119.677 119.914 -0.189 0.000 2.490 143 V HA -0.506 3.577 4.120 -0.061 0.000 0.250 143 V C 1.587 177.629 176.094 -0.086 0.000 1.061 143 V CA 3.752 65.999 62.300 -0.090 0.000 1.064 143 V CB -1.249 30.556 31.823 -0.030 0.000 0.670 143 V HN 0.008 8.010 8.190 -0.168 0.088 0.461 144 K N -0.931 119.406 120.400 -0.104 0.000 2.305 144 K HA -0.195 4.089 4.320 -0.060 0.000 0.199 144 K C 2.006 178.554 176.600 -0.086 0.000 1.047 144 K CA 2.411 58.649 56.287 -0.082 0.000 0.976 144 K CB -0.531 31.920 32.500 -0.081 0.000 0.765 144 K HN -0.468 7.571 8.250 -0.128 0.134 0.474 145 Q N -1.612 118.115 119.800 -0.121 0.000 2.124 145 Q HA -0.210 4.073 4.340 -0.095 0.000 0.202 145 Q C 1.542 177.485 176.000 -0.093 0.000 0.977 145 Q CA 2.258 57.990 55.803 -0.119 0.000 0.850 145 Q CB -0.256 28.379 28.738 -0.172 0.000 0.901 145 Q HN -0.074 7.967 8.270 -0.153 0.137 0.429 146 K N -1.515 118.829 120.400 -0.094 0.000 1.991 146 K HA -0.075 4.221 4.320 -0.041 0.000 0.208 146 K C 0.440 177.024 176.600 -0.027 0.000 1.038 146 K CA 1.044 57.303 56.287 -0.047 0.000 0.943 146 K CB 0.748 33.238 32.500 -0.017 0.000 0.736 146 K HN -0.569 7.500 8.250 -0.122 0.108 0.440 147 A N 0.000 122.805 122.820 -0.024 0.000 2.254 147 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 147 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 147 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 147 A HN 0.000 8.132 8.150 -0.030 0.000 0.486