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 1iwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.272 4.320 -0.079 0.000 0.191 1 K C 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 1.746 121.634 119.914 -0.043 0.000 2.333 2 V HA 0.359 4.751 4.120 0.127 -0.195 0.274 2 V C -0.470 175.636 176.094 0.020 0.000 1.028 2 V CA -0.455 61.875 62.300 0.050 0.000 0.851 2 V CB 0.176 32.028 31.823 0.049 0.000 1.000 2 V HN 0.341 8.489 8.190 -0.070 0.000 0.456 3 F N 9.021 128.971 119.950 -0.000 0.000 2.459 3 F HA -0.174 4.448 4.527 -0.069 -0.137 0.346 3 F C 0.731 176.501 175.800 -0.050 0.000 1.128 3 F CA 1.021 58.980 58.000 -0.069 0.000 1.268 3 F CB 1.496 40.392 39.000 -0.174 0.000 1.161 3 F HN 0.011 8.562 8.300 0.419 0.000 0.583 4 E N 2.265 122.523 120.200 0.098 0.000 2.349 4 E HA 0.128 4.529 4.350 0.085 0.000 0.265 4 E C 0.242 176.808 176.600 -0.057 0.000 1.064 4 E CA -0.613 55.816 56.400 0.049 0.000 0.886 4 E CB 1.156 30.873 29.700 0.028 0.000 1.036 4 E HN -0.055 8.636 8.360 0.062 -0.294 0.413 5 R N 3.149 123.603 120.500 -0.077 0.000 2.115 5 R HA -0.386 3.625 4.340 -0.549 0.000 0.239 5 R C 1.646 177.861 176.300 -0.141 0.000 1.133 5 R CA 4.300 60.286 56.100 -0.190 0.000 0.935 5 R CB -0.151 30.180 30.300 0.052 0.000 0.853 5 R HN 0.533 8.820 8.270 0.029 0.000 0.433 6 c N -3.647 114.928 118.600 -0.042 0.000 2.450 6 c HA -0.028 4.528 4.570 -0.023 0.000 0.279 6 c C 2.313 176.392 174.090 -0.018 0.000 1.335 6 c CA 2.166 58.483 56.329 -0.021 0.000 1.749 6 c CB -2.025 40.485 42.510 0.001 0.000 1.963 6 c HN -0.390 8.168 8.230 -0.019 -0.339 0.501 7 E N 1.068 121.271 120.200 0.005 0.000 2.110 7 E HA -0.325 4.048 4.350 0.037 0.000 0.193 7 E C 1.742 178.380 176.600 0.063 0.000 0.988 7 E CA 2.482 58.915 56.400 0.054 0.000 0.804 7 E CB -0.711 29.042 29.700 0.087 0.000 0.745 7 E HN -0.640 7.939 8.360 0.005 -0.216 0.458 8 L N -0.519 120.691 121.223 -0.021 0.000 2.012 8 L HA -0.322 3.762 4.340 -0.427 0.000 0.210 8 L C 1.232 177.960 176.870 -0.238 0.000 1.073 8 L CA 3.281 57.931 54.840 -0.315 0.000 0.748 8 L CB -0.591 41.096 42.059 -0.621 0.000 0.891 8 L HN -0.283 7.929 8.230 -0.031 0.000 0.431 9 A N -1.653 121.076 122.820 -0.151 0.000 1.908 9 A HA -0.364 3.915 4.320 -0.068 0.000 0.218 9 A C 2.314 179.872 177.584 -0.045 0.000 1.181 9 A CA 3.071 55.066 52.037 -0.070 0.000 0.627 9 A CB -0.688 18.301 19.000 -0.018 0.000 0.818 9 A HN -0.305 7.755 8.150 -0.150 0.000 0.445 10 R N -2.789 117.692 120.500 -0.033 0.000 2.092 10 R HA -0.306 4.028 4.340 -0.010 0.000 0.231 10 R C 2.570 178.853 176.300 -0.027 0.000 1.119 10 R CA 3.391 59.482 56.100 -0.016 0.000 0.970 10 R CB -0.058 30.243 30.300 0.000 0.000 0.864 10 R HN -0.408 7.844 8.270 -0.031 0.000 0.440 11 T N 3.156 117.686 114.554 -0.040 0.000 2.684 11 T HA -0.342 3.997 4.350 -0.018 0.000 0.267 11 T C 1.796 176.435 174.700 -0.102 0.000 1.036 11 T CA 5.322 67.390 62.100 -0.054 0.000 1.148 11 T CB -0.436 68.394 68.868 -0.063 0.000 0.863 11 T HN -0.301 7.917 8.240 -0.036 0.000 0.436 12 L N -0.550 120.588 121.223 -0.141 0.000 2.093 12 L HA -0.363 3.872 4.340 -0.176 0.000 0.208 12 L C 1.409 178.219 176.870 -0.101 0.000 1.085 12 L CA 2.870 57.621 54.840 -0.147 0.000 0.755 12 L CB -0.602 41.373 42.059 -0.139 0.000 0.904 12 L HN -0.084 8.052 8.230 -0.157 0.000 0.435 13 K N -0.478 119.892 120.400 -0.050 0.000 2.057 13 K HA -0.336 3.982 4.320 -0.004 0.000 0.207 13 K C 2.960 179.546 176.600 -0.024 0.000 1.049 13 K CA 3.247 59.524 56.287 -0.017 0.000 0.931 13 K CB -0.298 32.205 32.500 0.006 0.000 0.714 13 K HN -0.463 7.759 8.250 -0.047 0.000 0.440 14 R N -0.957 119.525 120.500 -0.030 0.000 2.105 14 R HA -0.254 4.077 4.340 -0.015 0.000 0.239 14 R C 1.661 177.936 176.300 -0.041 0.000 1.135 14 R CA 2.706 58.791 56.100 -0.026 0.000 0.967 14 R CB -0.102 30.186 30.300 -0.020 0.000 0.861 14 R HN -0.400 7.850 8.270 -0.032 0.000 0.442 15 L N -3.094 118.086 121.223 -0.071 0.000 2.627 15 L HA 0.123 4.416 4.340 -0.079 0.000 0.232 15 L C -0.470 176.327 176.870 -0.121 0.000 1.150 15 L CA -0.450 54.330 54.840 -0.100 0.000 0.917 15 L CB -0.465 41.515 42.059 -0.131 0.000 1.104 15 L HN -0.820 7.229 8.230 -0.080 0.133 0.445 16 G N -1.450 107.305 108.800 -0.075 0.000 2.149 16 G HA2 -0.409 3.557 3.960 0.009 0.000 0.235 16 G HA3 -0.409 3.537 3.960 -0.024 0.000 0.235 16 G C 0.146 175.033 174.900 -0.021 0.000 1.018 16 G CA 0.670 45.753 45.100 -0.028 0.000 0.728 16 G HN -0.387 7.684 8.290 -0.058 0.185 0.508 17 M N -2.135 117.410 119.600 -0.093 0.000 2.476 17 M HA -0.081 4.322 4.480 -0.127 0.000 0.262 17 M C 0.086 176.502 176.300 0.194 0.000 1.111 17 M CA 0.363 55.587 55.300 -0.128 0.000 1.127 17 M CB 0.137 32.441 32.600 -0.494 0.000 1.376 17 M HN -0.727 7.500 8.290 -0.105 0.000 0.465 18 D N -0.530 119.961 120.400 0.153 0.000 2.363 18 D HA -0.180 4.609 4.640 0.249 0.000 0.263 18 D C 1.302 177.719 176.300 0.194 0.000 1.258 18 D CA 1.840 55.955 54.000 0.191 0.000 0.907 18 D CB -0.450 40.419 40.800 0.116 0.000 1.107 18 D HN -0.399 8.024 8.370 0.088 0.000 0.495 19 G N 5.458 114.388 108.800 0.215 0.000 2.162 19 G HA2 -0.434 3.626 3.960 0.102 0.000 0.260 19 G HA3 -0.434 3.584 3.960 0.097 0.000 0.260 19 G C -0.423 174.557 174.900 0.133 0.000 0.976 19 G CA 0.121 45.302 45.100 0.135 0.000 0.655 19 G HN 0.355 8.794 8.290 0.249 0.000 0.533 20 Y N 3.936 124.344 120.300 0.180 0.000 2.745 20 Y HA -0.353 4.257 4.550 0.100 0.000 0.335 20 Y C 0.556 176.544 175.900 0.147 0.000 1.212 20 Y CA 1.500 59.699 58.100 0.164 0.000 1.535 20 Y CB 0.339 38.910 38.460 0.186 0.000 1.220 20 Y HN -0.778 7.699 8.280 0.443 0.069 0.531 21 R N 4.782 124.940 120.500 -0.570 0.000 3.405 21 R HA -0.411 3.737 4.340 -0.318 0.000 0.258 21 R C -0.626 175.584 176.300 -0.150 0.000 1.030 21 R CA 0.963 56.857 56.100 -0.342 0.000 0.691 21 R CB -2.896 27.203 30.300 -0.336 0.000 1.093 21 R HN 0.701 8.517 8.270 -0.757 0.000 0.448 22 G N -5.826 102.914 108.800 -0.100 0.000 2.157 22 G HA2 -0.340 3.594 3.960 -0.044 0.000 0.248 22 G HA3 -0.340 3.575 3.960 -0.074 0.000 0.248 22 G C -0.339 174.525 174.900 -0.059 0.000 0.979 22 G CA -0.191 44.871 45.100 -0.063 0.000 0.650 22 G HN -0.167 8.035 8.290 -0.101 0.028 0.529 23 I N 2.890 123.429 120.570 -0.051 0.000 2.291 23 I HA 0.087 4.134 4.170 -0.204 0.000 0.290 23 I C -0.554 175.542 176.117 -0.033 0.000 1.050 23 I CA -1.419 59.783 61.300 -0.165 0.000 1.245 23 I CB -0.036 37.689 38.000 -0.457 0.000 1.405 23 I HN -0.467 7.577 8.210 0.002 0.167 0.478 24 S N 6.788 122.474 115.700 -0.023 0.000 2.566 24 S HA -0.106 4.426 4.470 0.103 0.000 0.280 24 S C 1.146 175.826 174.600 0.134 0.000 1.343 24 S CA -0.103 58.138 58.200 0.068 0.000 1.036 24 S CB 1.175 64.414 63.200 0.065 0.000 0.866 24 S HN 0.239 8.523 8.310 -0.042 0.000 0.526 25 L N 2.517 123.867 121.223 0.212 0.000 2.042 25 L HA -0.367 4.238 4.340 0.441 0.000 0.210 25 L C 1.969 178.974 176.870 0.226 0.000 1.076 25 L CA 3.528 58.532 54.840 0.274 0.000 0.749 25 L CB -0.445 41.721 42.059 0.179 0.000 0.893 25 L HN -0.163 8.379 8.230 0.176 -0.206 0.432 26 A N -2.896 120.027 122.820 0.171 0.000 1.940 26 A HA -0.445 4.002 4.320 0.213 0.000 0.219 26 A C 2.103 179.771 177.584 0.139 0.000 1.176 26 A CA 3.204 55.352 52.037 0.185 0.000 0.631 26 A CB -1.032 18.084 19.000 0.194 0.000 0.814 26 A HN 0.269 8.511 8.150 0.153 0.000 0.446 27 N N -1.352 117.406 118.700 0.097 0.000 2.120 27 N HA -0.300 4.550 4.740 0.183 0.000 0.188 27 N C 2.043 177.563 175.510 0.016 0.000 1.024 27 N CA 3.681 56.784 53.050 0.088 0.000 0.852 27 N CB -0.131 38.366 38.487 0.016 0.000 1.003 27 N HN -0.741 7.689 8.380 0.083 0.000 0.424 28 W N -0.171 121.139 121.300 0.016 0.000 2.363 28 W HA -0.280 4.307 4.660 -0.123 0.000 0.296 28 W C 2.378 178.921 176.519 0.039 0.000 1.212 28 W CA 2.645 59.970 57.345 -0.035 0.000 1.260 28 W CB -0.122 29.308 29.460 -0.050 0.000 1.131 28 W HN -0.688 7.513 8.180 0.036 0.000 0.530 29 M N -1.212 118.530 119.600 0.237 0.000 2.086 29 M HA -0.393 4.200 4.480 0.189 0.000 0.261 29 M C 2.440 178.701 176.300 -0.064 0.000 1.067 29 M CA 2.567 57.951 55.300 0.141 0.000 1.116 29 M CB -1.137 31.558 32.600 0.159 0.000 1.348 29 M HN -0.073 8.361 8.290 0.241 0.000 0.407 30 c N 0.395 118.793 118.600 -0.336 0.000 2.413 30 c HA -0.332 3.576 4.570 -1.103 0.000 0.276 30 c C 1.903 175.963 174.090 -0.049 0.000 1.248 30 c CA 3.859 59.861 56.329 -0.545 0.000 1.742 30 c CB -1.702 40.572 42.510 -0.393 0.000 2.017 30 c HN 0.019 8.118 8.230 -0.217 0.000 0.481 31 L N 0.967 122.242 121.223 0.086 0.000 2.017 31 L HA -0.308 4.120 4.340 0.147 0.000 0.208 31 L C 1.465 178.399 176.870 0.108 0.000 1.073 31 L CA 3.329 58.230 54.840 0.103 0.000 0.745 31 L CB -0.277 41.742 42.059 -0.065 0.000 0.894 31 L HN -0.047 8.239 8.230 0.094 0.000 0.432 32 A N -2.053 120.879 122.820 0.187 0.000 1.933 32 A HA -0.252 4.276 4.320 0.102 -0.148 0.218 32 A C 2.080 179.650 177.584 -0.022 0.000 1.175 32 A CA 2.933 55.051 52.037 0.137 0.000 0.628 32 A CB -0.741 18.352 19.000 0.154 0.000 0.814 32 A HN -0.153 8.142 8.150 0.242 0.000 0.444 33 K N -1.083 119.205 120.400 -0.187 0.000 2.025 33 K HA -0.215 3.357 4.320 -1.246 0.000 0.207 33 K C 2.492 178.745 176.600 -0.578 0.000 1.049 33 K CA 2.808 58.647 56.287 -0.747 0.000 0.933 33 K CB -0.261 31.785 32.500 -0.756 0.000 0.714 33 K HN -0.348 7.859 8.250 -0.072 0.000 0.438 34 W N -2.137 119.072 121.300 -0.152 0.000 2.518 34 W HA -0.162 4.448 4.660 -0.083 0.000 0.273 34 W C 2.206 178.702 176.519 -0.038 0.000 1.247 34 W CA 1.946 59.242 57.345 -0.082 0.000 1.288 34 W CB 0.149 29.572 29.460 -0.062 0.000 1.107 34 W HN -0.420 7.705 8.180 -0.092 0.000 0.586 35 E N -1.309 118.981 120.200 0.150 0.000 2.076 35 E HA -0.130 4.325 4.350 0.174 0.000 0.190 35 E C 1.368 178.015 176.600 0.080 0.000 0.979 35 E CA 2.230 58.710 56.400 0.134 0.000 0.807 35 E CB 0.256 30.030 29.700 0.125 0.000 0.761 35 E HN -0.350 8.077 8.360 0.111 0.000 0.454 36 S N -5.426 110.278 115.700 0.007 0.000 2.744 36 S HA 0.139 4.618 4.470 0.015 0.000 0.265 36 S C 0.953 175.510 174.600 -0.072 0.000 1.065 36 S CA 0.220 58.415 58.200 -0.008 0.000 1.191 36 S CB 2.600 65.803 63.200 0.006 0.000 1.150 36 S HN -0.519 7.774 8.310 -0.029 0.000 0.646 37 G N 3.901 112.578 108.800 -0.206 0.000 2.305 37 G HA2 -0.372 3.320 3.960 -0.611 0.000 0.287 37 G HA3 -0.372 3.437 3.960 -0.252 0.000 0.287 37 G C -0.576 174.223 174.900 -0.168 0.000 1.036 37 G CA 1.158 46.050 45.100 -0.347 0.000 0.887 37 G HN -0.226 7.925 8.290 -0.232 0.000 0.505 38 Y N -8.199 112.062 120.300 -0.063 0.000 4.032 38 Y HA -0.515 3.974 4.550 -0.103 0.000 0.230 38 Y C -1.723 174.207 175.900 0.049 0.000 1.202 38 Y CA -0.261 57.819 58.100 -0.033 0.000 1.878 38 Y CB -3.422 35.049 38.460 0.018 0.000 1.586 38 Y HN -0.532 7.683 8.280 -0.063 0.027 0.673 39 N N -0.357 118.423 118.700 0.132 0.000 2.476 39 N HA 0.477 5.474 4.740 0.126 -0.181 0.257 39 N C 1.297 176.853 175.510 0.077 0.000 0.970 39 N CA -2.066 51.045 53.050 0.101 0.000 0.938 39 N CB 1.702 40.222 38.487 0.055 0.000 1.144 39 N HN -0.930 7.497 8.380 0.079 0.000 0.500 40 T N 5.323 119.938 114.554 0.102 0.000 3.007 40 T HA -0.221 4.157 4.350 0.047 0.000 0.270 40 T C 0.855 175.599 174.700 0.074 0.000 1.107 40 T CA 2.348 64.496 62.100 0.079 0.000 1.118 40 T CB 0.232 69.166 68.868 0.110 0.000 0.889 40 T HN 0.522 8.840 8.240 0.131 0.000 0.506 41 R N 0.403 120.942 120.500 0.065 0.000 2.359 41 R HA 0.176 4.567 4.340 0.085 0.000 0.231 41 R C -0.276 176.062 176.300 0.065 0.000 0.913 41 R CA -1.377 54.764 56.100 0.068 0.000 1.075 41 R CB -0.401 29.928 30.300 0.049 0.000 1.087 41 R HN -0.467 8.056 8.270 0.059 -0.218 0.515 42 A N 1.864 124.720 122.820 0.059 0.000 2.520 42 A HA -0.035 4.306 4.320 0.036 0.000 0.245 42 A C -1.846 175.759 177.584 0.035 0.000 1.072 42 A CA 0.417 52.481 52.037 0.045 0.000 0.761 42 A CB 0.398 19.424 19.000 0.044 0.000 1.004 42 A HN -0.574 7.538 8.150 0.061 0.074 0.499 43 T N -1.720 112.834 114.554 -0.000 0.000 2.903 43 T HA 0.816 5.292 4.350 -0.117 -0.197 0.299 43 T C -0.809 173.866 174.700 -0.043 0.000 1.093 43 T CA -2.196 59.856 62.100 -0.079 0.000 1.002 43 T CB 3.346 72.135 68.868 -0.131 0.000 1.127 43 T HN -0.159 8.086 8.240 0.009 0.000 0.488 44 N N 2.299 120.960 118.700 -0.066 0.000 2.549 44 N HA 0.234 4.990 4.740 0.026 0.000 0.290 44 N C -2.059 173.455 175.510 0.005 0.000 1.122 44 N CA 0.158 53.207 53.050 -0.001 0.000 0.885 44 N CB 3.680 42.180 38.487 0.021 0.000 1.455 44 N HN 0.136 8.434 8.380 -0.136 0.000 0.521 45 Y N 5.651 125.918 120.300 -0.056 0.000 2.319 45 Y HA 0.017 4.539 4.550 -0.047 0.000 0.328 45 Y C -0.500 175.398 175.900 -0.003 0.000 1.133 45 Y CA 0.467 58.546 58.100 -0.035 0.000 1.265 45 Y CB 0.924 39.368 38.460 -0.026 0.000 1.218 45 Y HN 0.381 8.758 8.280 0.162 0.000 0.508 46 N N 8.532 126.755 118.700 -0.796 0.000 2.816 46 N HA 0.189 4.707 4.740 -0.370 0.000 0.236 46 N C -1.091 173.922 175.510 -0.827 0.000 1.076 46 N CA -0.760 51.952 53.050 -0.564 0.000 0.902 46 N CB -0.402 37.922 38.487 -0.271 0.000 1.149 46 N HN 0.040 7.898 8.380 -0.870 0.000 0.506 47 A N 2.574 124.979 122.820 -0.692 0.000 1.986 47 A HA -0.279 3.835 4.320 -0.343 0.000 0.220 47 A C 0.422 177.915 177.584 -0.151 0.000 1.171 47 A CA 2.419 54.264 52.037 -0.320 0.000 0.640 47 A CB -0.506 18.495 19.000 0.003 0.000 0.811 47 A HN -0.089 7.759 8.150 -0.503 0.000 0.451 48 G N -3.438 105.272 108.800 -0.150 0.000 2.421 48 G HA2 -0.278 3.657 3.960 -0.043 0.000 0.216 48 G HA3 -0.278 3.640 3.960 -0.070 0.000 0.216 48 G C 0.252 175.116 174.900 -0.060 0.000 1.171 48 G CA 1.382 46.438 45.100 -0.074 0.000 0.775 48 G HN -0.120 8.009 8.290 -0.188 0.048 0.543 49 D N -1.489 118.856 120.400 -0.092 0.000 2.469 49 D HA 0.095 4.721 4.640 -0.024 0.000 0.215 49 D C -0.367 175.918 176.300 -0.026 0.000 1.154 49 D CA -0.781 53.190 54.000 -0.047 0.000 0.832 49 D CB 0.751 41.528 40.800 -0.038 0.000 1.008 49 D HN -0.736 7.548 8.370 -0.144 0.000 0.506 50 R N -5.204 115.261 120.500 -0.058 0.000 3.989 50 R HA -0.506 3.922 4.340 0.147 0.000 0.377 50 R C -1.227 175.156 176.300 0.138 0.000 1.158 50 R CA 1.507 57.663 56.100 0.094 0.000 1.035 50 R CB -2.569 27.821 30.300 0.150 0.000 1.557 50 R HN 0.211 8.395 8.270 -0.143 0.000 0.551 51 S N -2.062 113.644 115.700 0.010 0.000 2.693 51 S HA 0.350 4.910 4.470 0.151 0.000 0.276 51 S C -0.589 174.056 174.600 0.074 0.000 1.192 51 S CA -1.101 57.147 58.200 0.081 0.000 0.994 51 S CB 2.260 65.496 63.200 0.059 0.000 1.012 51 S HN -0.617 7.829 8.310 -0.070 -0.178 0.550 52 T N 2.280 116.934 114.554 0.168 0.000 2.893 52 T HA 0.565 5.070 4.350 0.015 -0.146 0.293 52 T C -1.493 173.234 174.700 0.045 0.000 1.027 52 T CA -0.099 62.037 62.100 0.061 0.000 0.988 52 T CB 3.355 72.208 68.868 -0.025 0.000 1.043 52 T HN 0.348 8.728 8.240 0.233 0.000 0.461 53 D N 4.031 124.391 120.400 -0.066 0.000 2.193 53 D HA 0.443 5.398 4.640 0.224 -0.181 0.244 53 D C -1.291 174.959 176.300 -0.084 0.000 1.064 53 D CA -0.742 53.298 54.000 0.067 0.000 0.845 53 D CB 2.351 43.222 40.800 0.118 0.000 1.148 53 D HN 0.427 8.738 8.370 -0.098 0.000 0.464 54 Y N 1.088 121.497 120.300 0.182 0.000 2.350 54 Y HA 0.151 4.780 4.550 0.131 0.000 0.338 54 Y C 0.294 176.283 175.900 0.148 0.000 0.961 54 Y CA -0.847 57.344 58.100 0.150 0.000 1.100 54 Y CB 3.043 41.588 38.460 0.142 0.000 1.179 54 Y HN 0.022 8.623 8.280 0.409 -0.075 0.454 55 G N 5.243 114.180 108.800 0.228 0.000 2.632 55 G HA2 -0.423 3.838 3.960 0.125 0.000 0.224 55 G HA3 -0.423 3.774 3.960 0.162 -0.139 0.224 55 G C -0.271 174.672 174.900 0.072 0.000 1.341 55 G CA -0.016 45.174 45.100 0.149 0.000 0.880 55 G HN 0.685 9.085 8.290 0.183 0.000 0.566 56 I N 0.222 120.757 120.570 -0.059 0.000 2.546 56 I HA -0.202 4.022 4.170 -0.109 -0.119 0.255 56 I C 0.217 176.152 176.117 -0.303 0.000 1.163 56 I CA 1.616 62.777 61.300 -0.231 0.000 1.457 56 I CB 0.406 38.140 38.000 -0.444 0.000 1.092 56 I HN 0.503 8.670 8.210 -0.071 0.000 0.434 57 F N -4.712 115.274 119.950 0.061 0.000 2.695 57 F HA 0.015 4.496 4.527 -0.077 0.000 0.303 57 F C -1.365 174.559 175.800 0.206 0.000 1.091 57 F CA -1.698 56.319 58.000 0.029 0.000 1.300 57 F CB 0.022 39.038 39.000 0.027 0.000 1.071 57 F HN -0.328 7.923 8.300 -0.034 0.029 0.578 58 Q N -4.024 115.990 119.800 0.357 0.000 2.457 58 Q HA -0.391 4.129 4.340 0.291 -0.006 0.333 58 Q C -0.889 175.402 176.000 0.484 0.000 1.448 58 Q CA 0.985 57.003 55.803 0.358 0.000 0.891 58 Q CB -2.786 26.124 28.738 0.287 0.000 1.142 58 Q HN -0.459 7.847 8.270 0.267 0.124 0.375 59 I N -0.623 120.233 120.570 0.476 0.000 2.395 59 I HA -0.011 4.414 4.170 0.425 0.000 0.289 59 I C -0.700 175.687 176.117 0.450 0.000 1.023 59 I CA -0.519 61.047 61.300 0.444 0.000 1.350 59 I CB 1.102 39.329 38.000 0.378 0.000 1.409 59 I HN -0.520 7.958 8.210 0.447 0.000 0.507 60 N N 6.601 125.571 118.700 0.451 0.000 2.518 60 N HA 0.189 5.409 4.740 0.347 -0.272 0.283 60 N C 1.141 176.882 175.510 0.385 0.000 1.119 60 N CA -0.185 53.094 53.050 0.382 0.000 0.983 60 N CB 1.750 40.407 38.487 0.285 0.000 1.139 60 N HN 0.232 8.897 8.380 0.476 0.000 0.465 61 S N 4.718 120.621 115.700 0.339 0.000 2.515 61 S HA -0.126 4.593 4.470 0.251 -0.098 0.231 61 S C 0.749 175.432 174.600 0.140 0.000 0.987 61 S CA 2.191 60.551 58.200 0.266 0.000 0.936 61 S CB 0.419 63.826 63.200 0.345 0.000 0.766 61 S HN 0.477 8.990 8.310 0.339 0.000 0.528 62 R N 0.596 121.161 120.500 0.109 0.000 2.073 62 R HA -0.211 4.156 4.340 0.045 0.000 0.229 62 R C 0.191 176.481 176.300 -0.016 0.000 1.120 62 R CA 3.227 59.351 56.100 0.041 0.000 0.967 62 R CB 0.634 30.951 30.300 0.028 0.000 0.862 62 R HN -0.551 8.005 8.270 0.137 -0.204 0.436 63 Y N -3.479 116.606 120.300 -0.358 0.000 2.426 63 Y HA 0.110 4.433 4.550 -0.508 -0.077 0.249 63 Y C 0.281 175.657 175.900 -0.872 0.000 1.103 63 Y CA 0.829 58.476 58.100 -0.754 0.000 1.256 63 Y CB 2.580 40.366 38.460 -1.122 0.000 1.208 63 Y HN -0.813 7.412 8.280 -0.091 0.000 0.519 64 W N -3.442 117.944 121.300 0.142 0.000 2.893 64 W HA 0.215 4.904 4.660 0.048 0.000 0.253 64 W C -1.128 175.409 176.519 0.030 0.000 1.171 64 W CA 1.246 58.639 57.345 0.080 0.000 1.480 64 W CB 2.799 32.322 29.460 0.106 0.000 0.963 64 W HN -0.614 7.575 8.180 0.014 0.000 0.637 65 c N -6.100 112.618 118.600 0.198 0.000 3.080 65 c HA 0.742 5.645 4.570 0.071 -0.290 0.307 65 c C -1.516 172.584 174.090 0.017 0.000 1.311 65 c CA -2.968 53.410 56.329 0.082 0.000 1.533 65 c CB 3.134 45.669 42.510 0.042 0.000 1.970 65 c HN -0.750 7.603 8.230 0.205 0.000 0.467 66 N N 0.507 119.193 118.700 -0.023 0.000 2.426 66 N HA 0.197 4.934 4.740 -0.005 0.000 0.275 66 N C -0.394 175.081 175.510 -0.058 0.000 1.019 66 N CA -0.489 52.547 53.050 -0.025 0.000 0.941 66 N CB 2.312 40.788 38.487 -0.018 0.000 1.123 66 N HN -0.055 8.309 8.380 -0.027 0.000 0.486 67 D N 6.080 126.472 120.400 -0.013 0.000 2.469 67 D HA 0.135 4.755 4.640 -0.034 0.000 0.213 67 D C 0.383 176.708 176.300 0.042 0.000 1.135 67 D CA -1.337 52.669 54.000 0.010 0.000 0.834 67 D CB 0.689 41.547 40.800 0.097 0.000 1.009 67 D HN 0.433 8.816 8.370 0.022 0.000 0.507 68 G N 1.150 109.970 108.800 0.034 0.000 2.284 68 G HA2 -0.289 3.684 3.960 0.021 0.000 0.247 68 G HA3 -0.289 3.687 3.960 0.027 0.000 0.247 68 G C 0.194 175.120 174.900 0.044 0.000 1.012 68 G CA 1.038 46.156 45.100 0.031 0.000 0.618 68 G HN -0.453 8.035 8.290 0.029 -0.181 0.521 69 K N -0.814 119.628 120.400 0.069 0.000 2.438 69 K HA 0.208 4.563 4.320 0.058 0.000 0.205 69 K C -0.550 176.111 176.600 0.101 0.000 1.033 69 K CA -0.675 55.657 56.287 0.077 0.000 1.089 69 K CB 1.328 33.874 32.500 0.076 0.000 0.857 69 K HN -0.336 8.133 8.250 0.084 -0.169 0.522 70 T N 3.530 118.144 114.554 0.099 0.000 2.770 70 T HA 0.526 4.948 4.350 0.120 0.000 0.283 70 T C -2.256 172.483 174.700 0.065 0.000 0.988 70 T CA -2.023 60.139 62.100 0.103 0.000 0.957 70 T CB 1.025 69.965 68.868 0.119 0.000 0.930 70 T HN -0.751 7.591 8.240 0.086 -0.050 0.443 71 P HA -0.169 4.271 4.420 0.032 0.000 0.267 71 P C 0.691 178.006 177.300 0.025 0.000 1.201 71 P CA 0.185 63.307 63.100 0.037 0.000 0.775 71 P CB 0.558 32.279 31.700 0.035 0.000 0.854 72 G N -0.530 108.278 108.800 0.014 0.000 2.309 72 G HA2 -0.382 3.579 3.960 0.001 0.000 0.286 72 G HA3 -0.382 3.582 3.960 0.007 0.000 0.286 72 G C -0.955 173.945 174.900 0.000 0.000 1.002 72 G CA 0.496 45.599 45.100 0.006 0.000 0.786 72 G HN 0.256 8.555 8.290 0.014 0.000 0.511 73 A N -1.542 121.278 122.820 -0.001 0.000 2.340 73 A HA 0.249 4.696 4.320 -0.009 -0.133 0.268 73 A C -0.333 177.217 177.584 -0.056 0.000 1.100 73 A CA -0.805 51.224 52.037 -0.014 0.000 0.803 73 A CB 1.931 20.936 19.000 0.008 0.000 1.043 73 A HN -0.770 7.343 8.150 0.005 0.040 0.488 74 V N -1.262 118.581 119.914 -0.118 0.000 3.113 74 V HA 0.346 4.371 4.120 -0.158 0.000 0.316 74 V C -1.608 174.337 176.094 -0.248 0.000 1.125 74 V CA -2.583 59.587 62.300 -0.215 0.000 1.026 74 V CB 3.365 34.979 31.823 -0.348 0.000 1.080 74 V HN 0.122 8.245 8.190 -0.111 0.000 0.444 75 N N 0.556 119.124 118.700 -0.221 0.000 2.765 75 N HA 0.124 4.821 4.740 -0.071 0.000 0.277 75 N C -0.165 175.297 175.510 -0.080 0.000 1.750 75 N CA -0.961 52.028 53.050 -0.103 0.000 0.827 75 N CB -0.760 37.706 38.487 -0.035 0.000 1.200 75 N HN 0.164 8.404 8.380 -0.234 0.000 0.494 76 A N 1.374 124.092 122.820 -0.169 0.000 2.067 76 A HA -0.098 4.156 4.320 -0.110 0.000 0.219 76 A C 1.125 178.851 177.584 0.237 0.000 1.158 76 A CA 2.717 54.728 52.037 -0.043 0.000 0.661 76 A CB -0.084 18.830 19.000 -0.143 0.000 0.801 76 A HN 0.073 8.041 8.150 -0.303 0.000 0.452 77 c N -4.054 114.719 118.600 0.288 0.000 2.562 77 c HA -0.086 4.652 4.570 0.280 0.000 0.266 77 c C 0.043 174.225 174.090 0.153 0.000 1.382 77 c CA 0.010 56.483 56.329 0.241 0.000 1.742 77 c CB -2.049 40.569 42.510 0.180 0.000 1.812 77 c HN -0.301 8.068 8.230 0.277 0.028 0.559 78 H N -3.157 115.932 119.070 0.032 0.000 2.677 78 H HA -0.445 4.166 4.556 -0.008 -0.060 0.321 78 H C -2.035 173.297 175.328 0.006 0.000 1.171 78 H CA 0.893 56.945 56.048 0.005 0.000 1.139 78 H CB -3.685 26.076 29.762 -0.002 0.000 1.515 78 H HN -0.154 8.158 8.280 0.218 0.099 0.423 79 L N -1.375 119.844 121.223 -0.006 0.000 2.424 79 L HA 0.314 4.610 4.340 -0.073 0.000 0.258 79 L C -0.749 176.099 176.870 -0.036 0.000 0.995 79 L CA -1.604 53.203 54.840 -0.055 0.000 0.821 79 L CB 4.499 46.515 42.059 -0.071 0.000 1.383 79 L HN -0.498 8.006 8.230 0.033 -0.254 0.410 80 S N 0.855 116.524 115.700 -0.052 0.000 2.564 80 S HA 0.158 4.738 4.470 -0.070 -0.151 0.278 80 S C 1.830 176.349 174.600 -0.135 0.000 1.333 80 S CA -0.038 58.116 58.200 -0.076 0.000 1.048 80 S CB 0.787 63.950 63.200 -0.062 0.000 0.900 80 S HN 0.240 8.521 8.310 -0.049 0.000 0.505 81 c N 6.688 125.141 118.600 -0.245 0.000 2.419 81 c HA -0.262 4.086 4.570 -0.371 0.000 0.283 81 c C 2.273 176.117 174.090 -0.410 0.000 1.373 81 c CA 2.407 58.431 56.329 -0.507 0.000 1.781 81 c CB -2.336 39.464 42.510 -1.184 0.000 1.886 81 c HN 0.745 8.736 8.230 -0.223 0.106 0.520 82 S N 1.450 117.016 115.700 -0.224 0.000 2.400 82 S HA -0.344 4.095 4.470 -0.052 0.000 0.232 82 S C 1.349 175.924 174.600 -0.040 0.000 1.025 82 S CA 2.915 61.065 58.200 -0.082 0.000 0.993 82 S CB -0.552 62.624 63.200 -0.040 0.000 0.808 82 S HN -0.350 7.814 8.310 -0.204 0.024 0.478 83 A N 0.508 123.295 122.820 -0.054 0.000 2.070 83 A HA -0.181 4.128 4.320 -0.019 0.000 0.220 83 A C 1.633 179.217 177.584 -0.000 0.000 1.159 83 A CA 2.297 54.317 52.037 -0.027 0.000 0.656 83 A CB -0.534 18.442 19.000 -0.040 0.000 0.800 83 A HN -0.330 7.645 8.150 -0.077 0.129 0.453 84 L N -4.759 116.469 121.223 0.008 0.000 2.611 84 L HA -0.022 4.359 4.340 0.068 0.000 0.229 84 L C -0.567 176.372 176.870 0.114 0.000 1.137 84 L CA 0.098 54.982 54.840 0.074 0.000 0.901 84 L CB -0.255 41.877 42.059 0.122 0.000 1.098 84 L HN -0.617 7.426 8.230 -0.032 0.167 0.456 85 L N -4.443 116.836 121.223 0.093 0.000 2.857 85 L HA 0.434 5.061 4.340 0.119 -0.216 0.249 85 L C -0.140 176.768 176.870 0.063 0.000 1.172 85 L CA -1.508 53.394 54.840 0.104 0.000 0.980 85 L CB -0.043 42.095 42.059 0.130 0.000 1.299 85 L HN -0.718 7.373 8.230 0.062 0.176 0.535 86 Q N -0.222 119.606 119.800 0.047 0.000 2.306 86 Q HA -0.038 4.317 4.340 0.025 0.000 0.241 86 Q C -0.039 175.984 176.000 0.039 0.000 0.948 86 Q CA -0.097 55.725 55.803 0.032 0.000 0.886 86 Q CB 0.791 29.542 28.738 0.021 0.000 1.227 86 Q HN -0.819 7.414 8.270 0.047 0.065 0.457 87 D N -0.352 120.059 120.400 0.017 0.000 2.149 87 D HA -0.274 4.369 4.640 0.004 0.000 0.198 87 D C 0.428 176.762 176.300 0.057 0.000 0.990 87 D CA 2.486 56.487 54.000 0.002 0.000 0.839 87 D CB 0.290 41.058 40.800 -0.053 0.000 0.948 87 D HN 0.092 8.466 8.370 0.006 0.000 0.460 88 N N -0.687 118.041 118.700 0.045 0.000 2.422 88 N HA -0.058 4.737 4.740 0.091 0.000 0.264 88 N C 0.338 175.882 175.510 0.057 0.000 1.063 88 N CA -0.139 52.947 53.050 0.060 0.000 0.959 88 N CB 0.497 38.998 38.487 0.023 0.000 1.087 88 N HN -0.362 8.011 8.380 0.025 0.022 0.483 89 I N -0.848 119.761 120.570 0.066 0.000 3.875 89 I HA 0.297 4.477 4.170 0.015 0.000 0.329 89 I C 0.170 176.275 176.117 -0.021 0.000 1.295 89 I CA -0.308 60.996 61.300 0.007 0.000 1.129 89 I CB -0.726 37.231 38.000 -0.072 0.000 1.008 89 I HN 0.342 8.609 8.210 0.096 0.000 0.413 90 A N 2.756 125.564 122.820 -0.021 0.000 1.908 90 A HA -0.444 3.838 4.320 -0.063 0.000 0.218 90 A C 1.497 179.050 177.584 -0.051 0.000 1.181 90 A CA 3.898 55.908 52.037 -0.045 0.000 0.627 90 A CB -1.049 17.928 19.000 -0.039 0.000 0.818 90 A HN 0.073 8.460 8.150 -0.006 -0.241 0.445 91 D N -1.474 118.905 120.400 -0.035 0.000 2.117 91 D HA -0.315 4.289 4.640 -0.061 0.000 0.197 91 D C 1.902 178.191 176.300 -0.017 0.000 0.987 91 D CA 3.415 57.391 54.000 -0.040 0.000 0.829 91 D CB -0.757 40.022 40.800 -0.036 0.000 0.961 91 D HN 0.281 8.637 8.370 -0.025 0.000 0.460 92 A N -0.037 122.797 122.820 0.023 0.000 1.902 92 A HA -0.219 4.170 4.320 0.115 0.000 0.217 92 A C 2.216 179.868 177.584 0.112 0.000 1.181 92 A CA 2.851 54.949 52.037 0.103 0.000 0.623 92 A CB -0.751 18.317 19.000 0.113 0.000 0.818 92 A HN -0.006 8.153 8.150 0.016 0.000 0.443 93 V N -0.503 119.424 119.914 0.021 0.000 2.343 93 V HA -0.510 3.504 4.120 -0.175 0.000 0.247 93 V C 1.537 177.481 176.094 -0.250 0.000 1.051 93 V CA 4.624 66.839 62.300 -0.143 0.000 1.036 93 V CB -0.371 31.341 31.823 -0.185 0.000 0.654 93 V HN -0.155 8.039 8.190 0.006 0.000 0.451 94 A N -0.784 121.936 122.820 -0.168 0.000 1.902 94 A HA -0.396 3.793 4.320 -0.219 0.000 0.217 94 A C 1.327 178.827 177.584 -0.139 0.000 1.181 94 A CA 3.511 55.447 52.037 -0.168 0.000 0.623 94 A CB -1.024 17.907 19.000 -0.116 0.000 0.818 94 A HN -0.216 7.861 8.150 -0.122 0.000 0.443 95 c N -1.378 117.171 118.600 -0.086 0.000 2.446 95 c HA -0.248 4.304 4.570 -0.030 0.000 0.277 95 c C 1.633 175.650 174.090 -0.122 0.000 1.275 95 c CA 1.767 58.066 56.329 -0.050 0.000 1.727 95 c CB -2.631 39.896 42.510 0.029 0.000 2.010 95 c HN -0.304 7.877 8.230 -0.067 0.009 0.486 96 A N 0.681 123.427 122.820 -0.123 0.000 1.940 96 A HA -0.454 3.872 4.320 0.010 0.000 0.219 96 A C 1.881 179.379 177.584 -0.144 0.000 1.176 96 A CA 3.495 55.450 52.037 -0.137 0.000 0.631 96 A CB -0.745 17.958 19.000 -0.495 0.000 0.814 96 A HN 0.357 8.452 8.150 -0.093 0.000 0.446 97 K N -2.766 117.437 120.400 -0.328 0.000 2.097 97 K HA -0.378 3.799 4.320 -0.239 0.000 0.206 97 K C 2.295 178.891 176.600 -0.006 0.000 1.049 97 K CA 3.261 59.351 56.287 -0.328 0.000 0.933 97 K CB -0.138 31.861 32.500 -0.835 0.000 0.717 97 K HN -0.070 7.942 8.250 -0.397 0.000 0.442 98 R N -0.705 119.752 120.500 -0.073 0.000 2.075 98 R HA -0.270 4.108 4.340 0.063 0.000 0.232 98 R C 2.266 178.461 176.300 -0.174 0.000 1.126 98 R CA 2.319 58.407 56.100 -0.021 0.000 0.963 98 R CB -0.857 29.471 30.300 0.045 0.000 0.858 98 R HN -0.759 7.333 8.270 -0.122 0.106 0.435 99 V N -1.281 118.330 119.914 -0.504 0.000 2.282 99 V HA -0.386 2.824 4.120 -1.517 0.000 0.249 99 V C 2.017 177.905 176.094 -0.344 0.000 1.057 99 V CA 4.752 66.503 62.300 -0.915 0.000 1.032 99 V CB -0.076 31.034 31.823 -1.189 0.000 0.645 99 V HN -0.023 7.899 8.190 -0.445 0.000 0.447 100 V N -6.239 113.637 119.914 -0.063 0.000 3.573 100 V HA -0.070 4.027 4.120 -0.037 0.000 0.270 100 V C 0.686 176.824 176.094 0.073 0.000 1.221 100 V CA 1.322 63.653 62.300 0.052 0.000 1.163 100 V CB -0.656 31.288 31.823 0.202 0.000 0.847 100 V HN -0.607 7.575 8.190 0.005 0.011 0.468 101 R N -0.776 119.782 120.500 0.095 0.000 2.189 101 R HA -0.184 4.201 4.340 0.074 0.000 0.218 101 R C 0.532 176.878 176.300 0.076 0.000 1.074 101 R CA 1.785 57.941 56.100 0.093 0.000 0.991 101 R CB -0.370 30.006 30.300 0.126 0.000 0.883 101 R HN -0.780 7.392 8.270 0.089 0.151 0.457 102 D N -0.806 119.648 120.400 0.091 0.000 2.363 102 D HA 0.161 4.872 4.640 0.118 0.000 0.240 102 D C -0.147 176.178 176.300 0.042 0.000 1.236 102 D CA -0.969 53.095 54.000 0.107 0.000 0.927 102 D CB 0.121 41.040 40.800 0.199 0.000 1.150 102 D HN -0.898 7.494 8.370 0.080 0.027 0.458 103 P HA 0.037 4.459 4.420 0.003 0.000 0.242 103 P C -0.036 177.256 177.300 -0.013 0.000 1.197 103 P CA 1.462 64.566 63.100 0.006 0.000 0.765 103 P CB 0.161 31.866 31.700 0.008 0.000 0.936 104 Q N -2.615 117.171 119.800 -0.022 0.000 2.339 104 Q HA 0.047 4.370 4.340 -0.028 0.000 0.205 104 Q C 0.843 176.799 176.000 -0.074 0.000 0.925 104 Q CA 0.024 55.804 55.803 -0.038 0.000 0.898 104 Q CB 0.965 29.678 28.738 -0.041 0.000 1.013 104 Q HN -0.047 8.161 8.270 -0.016 0.053 0.504 105 G N -0.583 108.169 108.800 -0.081 0.000 2.547 105 G HA2 -0.430 3.660 3.960 -0.083 0.000 0.271 105 G HA3 -0.430 3.444 3.960 -0.144 0.000 0.271 105 G C 0.162 174.963 174.900 -0.165 0.000 1.209 105 G CA 0.435 45.464 45.100 -0.119 0.000 0.959 105 G HN -0.685 7.571 8.290 -0.057 0.000 0.563 106 I N 4.485 124.867 120.570 -0.313 0.000 2.530 106 I HA -0.480 3.673 4.170 -0.029 0.000 0.257 106 I C 1.210 177.188 176.117 -0.231 0.000 1.179 106 I CA 2.127 63.185 61.300 -0.403 0.000 1.440 106 I CB -0.009 37.342 38.000 -1.083 0.000 1.087 106 I HN 0.279 8.262 8.210 -0.379 0.000 0.440 107 R N -1.207 119.168 120.500 -0.208 0.000 2.303 107 R HA -0.373 4.088 4.340 0.201 0.000 0.225 107 R C 1.520 177.868 176.300 0.081 0.000 1.114 107 R CA 2.766 58.894 56.100 0.046 0.000 1.007 107 R CB -0.936 29.399 30.300 0.058 0.000 0.861 107 R HN -0.607 7.461 8.270 -0.268 0.041 0.471 108 A N -0.409 122.397 122.820 -0.023 0.000 2.019 108 A HA -0.127 4.304 4.320 -0.077 -0.157 0.219 108 A C 0.031 177.560 177.584 -0.090 0.000 1.164 108 A CA 1.677 53.634 52.037 -0.134 0.000 0.644 108 A CB 0.070 18.846 19.000 -0.373 0.000 0.805 108 A HN -0.643 7.398 8.150 -0.068 0.068 0.449 109 W N -2.119 119.209 121.300 0.046 0.000 2.316 109 W HA 0.125 4.847 4.660 0.103 0.000 0.308 109 W C -0.070 176.537 176.519 0.147 0.000 1.106 109 W CA -0.160 57.247 57.345 0.103 0.000 1.262 109 W CB 0.430 29.959 29.460 0.115 0.000 1.233 109 W HN -0.564 7.817 8.180 0.388 0.031 0.447 110 V N 6.034 126.133 119.914 0.307 0.000 2.626 110 V HA -0.387 3.854 4.120 0.201 0.000 0.252 110 V C 1.098 177.298 176.094 0.178 0.000 1.067 110 V CA 3.363 65.786 62.300 0.204 0.000 1.081 110 V CB -0.082 31.813 31.823 0.121 0.000 0.686 110 V HN 0.735 9.092 8.190 0.277 0.000 0.468 111 A N 0.154 123.106 122.820 0.220 0.000 1.972 111 A HA -0.244 4.101 4.320 0.041 0.000 0.219 111 A C 1.521 179.164 177.584 0.099 0.000 1.169 111 A CA 3.068 55.183 52.037 0.130 0.000 0.635 111 A CB -0.924 18.186 19.000 0.184 0.000 0.810 111 A HN -0.022 8.274 8.150 0.287 0.027 0.446 112 W N -1.142 120.183 121.300 0.041 0.000 2.355 112 W HA -0.362 4.269 4.660 -0.048 0.000 0.309 112 W C 1.367 177.865 176.519 -0.034 0.000 1.206 112 W CA 3.990 61.327 57.345 -0.014 0.000 1.284 112 W CB 0.026 29.476 29.460 -0.017 0.000 1.145 112 W HN -0.739 7.703 8.180 0.436 0.000 0.502 113 R N -3.258 117.318 120.500 0.128 0.000 2.096 113 R HA -0.430 3.901 4.340 -0.242 -0.136 0.240 113 R C 2.194 178.353 176.300 -0.234 0.000 1.139 113 R CA 3.345 59.390 56.100 -0.091 0.000 0.952 113 R CB -0.534 29.809 30.300 0.071 0.000 0.854 113 R HN -0.825 7.656 8.270 0.352 0.000 0.436 114 N N -2.610 115.983 118.700 -0.179 0.000 2.106 114 N HA -0.140 4.484 4.740 -0.193 0.000 0.188 114 N C 1.647 176.945 175.510 -0.352 0.000 1.029 114 N CA 2.696 55.609 53.050 -0.229 0.000 0.848 114 N CB 0.172 38.539 38.487 -0.200 0.000 1.007 114 N HN -0.371 7.946 8.380 -0.106 0.000 0.423 115 R N -3.387 116.843 120.500 -0.449 0.000 2.404 115 R HA 0.370 4.352 4.340 -0.597 0.000 0.237 115 R C 0.857 176.891 176.300 -0.444 0.000 0.907 115 R CA 0.376 56.105 56.100 -0.617 0.000 1.063 115 R CB 0.376 29.983 30.300 -1.156 0.000 1.134 115 R HN -0.029 8.003 8.270 -0.396 0.000 0.529 116 c N -3.306 114.959 118.600 -0.558 0.000 2.854 116 c HA 0.243 4.606 4.570 -0.345 0.000 0.524 116 c C -0.436 173.173 174.090 -0.803 0.000 1.332 116 c CA -0.008 55.934 56.329 -0.644 0.000 2.553 116 c CB 1.934 43.964 42.510 -0.800 0.000 3.360 116 c HN -0.163 7.686 8.230 -0.635 0.000 0.541 117 Q N 2.566 121.638 119.800 -1.213 0.000 2.315 117 Q HA -0.306 3.331 4.340 -1.172 0.000 0.289 117 Q C -0.692 175.047 176.000 -0.435 0.000 1.044 117 Q CA 1.846 57.023 55.803 -1.043 0.000 0.920 117 Q CB 0.773 28.947 28.738 -0.941 0.000 1.214 117 Q HN -0.237 7.268 8.270 -1.276 0.000 0.392 118 N N 0.341 118.896 118.700 -0.242 0.000 2.696 118 N HA -0.334 4.362 4.740 -0.073 0.000 0.249 118 N C -1.031 174.412 175.510 -0.111 0.000 1.090 118 N CA 1.366 54.343 53.050 -0.121 0.000 0.716 118 N CB -1.431 37.000 38.487 -0.092 0.000 1.020 118 N HN 0.396 8.651 8.380 -0.209 0.000 0.548 119 R N -1.688 118.736 120.500 -0.125 0.000 2.856 119 R HA 0.193 4.500 4.340 -0.056 0.000 0.258 119 R C -0.990 175.305 176.300 -0.008 0.000 1.066 119 R CA -1.763 54.297 56.100 -0.067 0.000 1.045 119 R CB 1.813 32.068 30.300 -0.074 0.000 1.178 119 R HN -0.695 7.410 8.270 -0.173 0.061 0.499 120 D N 1.244 121.655 120.400 0.020 0.000 2.393 120 D HA 0.097 4.762 4.640 0.042 0.000 0.232 120 D C 0.339 176.695 176.300 0.094 0.000 1.192 120 D CA -0.365 53.661 54.000 0.043 0.000 0.882 120 D CB -0.079 40.734 40.800 0.022 0.000 1.038 120 D HN 0.206 8.583 8.370 0.012 0.000 0.499 121 V N 0.628 120.630 119.914 0.147 0.000 3.342 121 V HA 0.380 4.736 4.120 0.393 0.000 0.322 121 V C 0.742 176.994 176.094 0.264 0.000 1.370 121 V CA -0.688 61.801 62.300 0.315 0.000 1.170 121 V CB -0.225 31.795 31.823 0.329 0.000 1.101 121 V HN 0.020 8.281 8.190 0.118 0.000 0.442 122 R N 2.181 122.753 120.500 0.121 0.000 2.120 122 R HA -0.395 4.013 4.340 0.112 0.000 0.234 122 R C 2.069 178.398 176.300 0.048 0.000 1.123 122 R CA 3.575 59.727 56.100 0.086 0.000 0.975 122 R CB -0.706 29.622 30.300 0.048 0.000 0.866 122 R HN -0.595 7.901 8.270 0.092 -0.172 0.446 123 Q N -0.503 119.267 119.800 -0.051 0.000 2.226 123 Q HA -0.224 4.064 4.340 -0.087 0.000 0.204 123 Q C 2.534 178.435 176.000 -0.164 0.000 0.975 123 Q CA 2.543 58.253 55.803 -0.155 0.000 0.866 123 Q CB -1.101 27.466 28.738 -0.285 0.000 0.915 123 Q HN 0.224 8.420 8.270 -0.057 0.040 0.440 124 Y N -0.452 119.893 120.300 0.074 0.000 2.274 124 Y HA -0.284 4.325 4.550 0.097 0.000 0.290 124 Y C 1.994 177.935 175.900 0.069 0.000 1.145 124 Y CA 2.906 61.061 58.100 0.092 0.000 1.203 124 Y CB 0.159 38.695 38.460 0.128 0.000 0.984 124 Y HN -0.563 7.670 8.280 -0.013 0.039 0.533 125 V N -8.378 111.636 119.914 0.167 0.000 3.578 125 V HA 0.224 4.407 4.120 0.105 0.000 0.290 125 V C -0.930 175.201 176.094 0.061 0.000 1.376 125 V CA -2.021 60.344 62.300 0.108 0.000 1.083 125 V CB -0.160 31.728 31.823 0.109 0.000 0.911 125 V HN -0.740 7.513 8.190 0.159 0.032 0.433 126 Q N 3.199 123.023 119.800 0.040 0.000 2.274 126 Q HA -0.135 4.220 4.340 0.024 0.000 0.280 126 Q C 1.332 177.342 176.000 0.017 0.000 1.047 126 Q CA 1.175 56.990 55.803 0.020 0.000 0.907 126 Q CB 0.035 28.773 28.738 -0.000 0.000 1.171 126 Q HN -0.813 7.374 8.270 0.037 0.104 0.381 127 G N 5.034 113.844 108.800 0.017 0.000 2.179 127 G HA2 -0.358 3.609 3.960 0.012 0.000 0.260 127 G HA3 -0.358 3.608 3.960 0.010 0.000 0.260 127 G C 0.052 174.961 174.900 0.015 0.000 0.977 127 G CA 0.768 45.876 45.100 0.013 0.000 0.641 127 G HN 0.634 8.935 8.290 0.018 0.000 0.533 128 c N 0.061 118.673 118.600 0.020 0.000 2.696 128 c HA 0.094 4.672 4.570 0.013 0.000 0.264 128 c C 0.406 174.506 174.090 0.016 0.000 1.288 128 c CA -1.025 55.314 56.329 0.017 0.000 1.717 128 c CB -0.587 41.935 42.510 0.020 0.000 1.893 128 c HN -0.451 7.748 8.230 0.024 0.045 0.577 129 G N -0.324 108.487 108.800 0.018 0.000 2.198 129 G HA2 -0.376 3.594 3.960 0.016 0.000 0.257 129 G HA3 -0.376 3.593 3.960 0.014 0.000 0.257 129 G C -1.048 173.863 174.900 0.019 0.000 1.042 129 G CA 0.396 45.505 45.100 0.016 0.000 0.791 129 G HN 0.436 8.687 8.290 0.019 0.050 0.502 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.136 4.120 0.026 0.000 0.244 130 V CA 0.000 62.318 62.300 0.031 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 8.207 8.190 0.028 0.000 0.556