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 2h5d_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcMGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GGNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 4.744 4.740 0.006 0.000 0.220 15 N C 0.000 175.499 175.510 -0.018 0.000 1.280 15 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 15 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 16 I N 4.192 124.756 120.570 -0.011 0.000 2.297 16 I HA 0.158 4.275 4.170 -0.090 0.000 0.291 16 I C -2.490 173.596 176.117 -0.052 0.000 1.033 16 I CA -1.804 59.471 61.300 -0.042 0.000 1.253 16 I CB -1.415 36.599 38.000 0.022 0.000 1.396 16 I HN 0.633 8.847 8.210 0.006 0.000 0.476 17 V N 6.655 126.508 119.914 -0.101 0.000 2.638 17 V HA 0.270 4.469 4.120 -0.053 -0.111 0.306 17 V C -0.275 175.731 176.094 -0.147 0.000 1.052 17 V CA -1.725 60.523 62.300 -0.087 0.000 0.885 17 V CB 3.677 35.459 31.823 -0.069 0.000 0.999 17 V HN 0.015 8.123 8.190 -0.136 0.000 0.424 18 G N 4.898 113.613 108.800 -0.143 0.000 2.353 18 G HA2 -0.148 3.797 3.960 -0.310 0.000 0.239 18 G HA3 -0.148 3.700 3.960 -0.283 -0.058 0.239 18 G C -1.213 173.578 174.900 -0.180 0.000 1.295 18 G CA 0.821 45.777 45.100 -0.240 0.000 0.884 18 G HN 0.358 8.596 8.290 -0.087 0.000 0.537 32 E N 3.594 123.777 120.200 -0.029 0.000 2.373 32 E HA 0.146 4.658 4.350 -0.051 -0.193 0.267 32 E C -1.294 175.349 176.600 0.070 0.000 1.032 32 E CA -0.137 56.250 56.400 -0.021 0.000 0.889 32 E CB 0.933 30.608 29.700 -0.042 0.000 0.984 32 E HN 0.048 8.387 8.360 -0.036 0.000 0.425 33 Y N 1.361 121.622 120.300 -0.064 0.000 2.588 33 Y HA 0.730 5.375 4.550 -0.018 -0.106 0.343 33 Y C -2.330 173.571 175.900 0.003 0.000 1.065 33 Y CA -2.637 55.453 58.100 -0.017 0.000 1.038 33 Y CB 2.739 41.219 38.460 0.035 0.000 1.297 33 Y HN 0.257 8.431 8.280 -0.176 0.000 0.467 34 S N -1.033 114.674 115.700 0.011 0.000 2.638 34 S HA 0.921 5.446 4.470 -0.200 -0.174 0.298 34 S C -0.480 174.146 174.600 0.043 0.000 1.111 34 S CA -2.480 55.678 58.200 -0.070 0.000 1.027 34 S CB 2.631 65.817 63.200 -0.024 0.000 1.064 34 S HN 0.395 8.792 8.310 0.145 0.000 0.525 35 I N 0.946 121.504 120.570 -0.021 0.000 2.410 35 I HA 0.566 4.969 4.170 0.093 -0.177 0.286 35 I C -0.245 175.877 176.117 0.008 0.000 1.009 35 I CA -1.091 60.228 61.300 0.031 0.000 1.111 35 I CB 1.179 39.185 38.000 0.011 0.000 1.262 35 I HN 0.115 8.282 8.210 -0.072 0.000 0.443 39 A N -0.337 122.470 122.820 -0.021 0.000 1.873 39 A HA 0.329 4.635 4.320 -0.024 0.000 0.188 39 A C -0.635 176.922 177.584 -0.046 0.000 2.054 39 A CA 0.576 52.597 52.037 -0.027 0.000 1.506 39 A CB 1.298 20.286 19.000 -0.019 0.000 1.084 39 A HN -0.169 7.846 8.150 -0.022 0.122 0.620 40 S N 0.319 115.985 115.700 -0.056 0.000 2.584 40 S HA 0.051 4.479 4.470 -0.071 0.000 0.270 40 S C -1.422 173.094 174.600 -0.142 0.000 1.346 40 S CA 0.483 58.632 58.200 -0.084 0.000 1.018 40 S CB 0.683 63.834 63.200 -0.082 0.000 0.899 40 S HN 0.064 8.346 8.310 -0.046 0.000 0.542 41 L N 0.646 121.770 121.223 -0.165 0.000 2.346 41 L HA 0.628 4.959 4.340 -0.308 -0.177 0.276 41 L C -0.219 176.464 176.870 -0.312 0.000 1.006 41 L CA -1.245 53.448 54.840 -0.244 0.000 0.817 41 L CB 2.238 44.203 42.059 -0.156 0.000 1.272 41 L HN 0.145 8.298 8.230 -0.128 0.000 0.421 42 c N 2.293 120.559 118.600 -0.558 0.000 3.307 42 c HA 0.569 5.104 4.570 -0.252 -0.116 0.350 42 c C -1.116 172.761 174.090 -0.354 0.000 1.549 42 c CA -0.938 55.117 56.329 -0.457 0.000 1.396 42 c CB 4.299 46.529 42.510 -0.466 0.000 1.970 42 c HN 0.658 8.410 8.230 -0.796 0.000 0.441 43 S N -0.512 115.158 115.700 -0.049 0.000 4.225 43 S HA 0.897 5.601 4.470 0.041 -0.210 0.215 43 S C 0.169 174.870 174.600 0.169 0.000 1.051 43 S CA -0.369 57.864 58.200 0.055 0.000 1.729 43 S CB 2.211 65.401 63.200 -0.017 0.000 0.892 43 S HN 0.568 8.869 8.310 -0.016 0.000 0.720 44 G N -1.276 107.409 108.800 -0.192 0.000 2.509 44 G HA2 0.253 4.069 3.960 -0.451 0.000 0.168 44 G HA3 0.253 4.322 3.960 -0.131 -0.187 0.168 44 G C -2.764 171.645 174.900 -0.818 0.000 1.415 44 G CA 0.589 45.469 45.100 -0.366 0.000 0.686 44 G HN 0.230 8.488 8.290 -0.053 0.000 0.677 45 F N -1.336 118.683 119.950 0.115 0.000 2.608 45 F HA 0.303 4.861 4.527 0.052 0.000 0.309 45 F C -1.597 174.283 175.800 0.133 0.000 1.103 45 F CA -1.615 56.439 58.000 0.090 0.000 0.954 45 F CB 4.252 43.302 39.000 0.083 0.000 1.267 45 F HN -0.716 7.678 8.300 0.157 0.000 0.444 46 S N 2.544 118.406 115.700 0.270 0.000 2.537 46 S HA 0.168 4.939 4.470 0.243 -0.155 0.286 46 S C -0.437 174.279 174.600 0.193 0.000 1.299 46 S CA 1.810 60.139 58.200 0.216 0.000 1.067 46 S CB 0.380 63.665 63.200 0.142 0.000 0.864 46 S HN 0.711 9.163 8.310 0.237 0.000 0.494 47 V N -1.355 118.654 119.914 0.158 0.000 3.165 47 V HA 0.856 5.156 4.120 0.058 -0.145 0.309 47 V C -0.525 175.591 176.094 0.038 0.000 1.267 47 V CA -3.149 59.196 62.300 0.075 0.000 1.067 47 V CB 2.955 34.800 31.823 0.037 0.000 1.082 47 V HN 0.297 8.597 8.190 0.183 0.000 0.451 48 A N -1.989 120.842 122.820 0.019 0.000 2.204 48 A HA -0.210 4.123 4.320 0.021 0.000 0.220 48 A C 0.673 178.282 177.584 0.042 0.000 1.165 48 A CA 2.141 54.194 52.037 0.026 0.000 0.671 48 A CB -0.799 18.216 19.000 0.025 0.000 0.792 48 A HN 0.349 8.511 8.150 0.020 0.000 0.473 49 T N 1.143 115.734 114.554 0.061 0.000 2.832 49 T HA -0.013 4.391 4.350 0.090 0.000 0.296 49 T C -0.393 174.376 174.700 0.114 0.000 0.968 49 T CA 0.156 62.319 62.100 0.106 0.000 1.107 49 T CB 0.520 69.501 68.868 0.189 0.000 0.916 49 T HN -0.416 7.855 8.240 0.052 0.000 0.517 50 K N 5.252 125.721 120.400 0.115 0.000 2.185 50 K HA -0.120 4.261 4.320 0.102 0.000 0.271 50 K C -1.357 175.359 176.600 0.193 0.000 1.013 50 K CA 0.312 56.671 56.287 0.120 0.000 0.943 50 K CB 1.443 33.995 32.500 0.087 0.000 0.998 50 K HN 0.373 8.681 8.250 0.097 0.000 0.468 51 G N -0.285 108.637 108.800 0.204 0.000 2.645 51 G HA2 0.792 4.979 3.960 0.162 0.000 0.292 51 G HA3 0.792 5.011 3.960 0.451 0.012 0.292 51 G C -3.093 171.961 174.900 0.258 0.000 1.415 51 G CA -0.164 45.093 45.100 0.261 0.000 0.785 51 G HN 0.038 8.428 8.290 0.166 0.000 0.483 52 F N -3.461 116.583 119.950 0.156 0.000 2.578 52 F HA 0.884 5.652 4.527 0.124 -0.166 0.311 52 F C -2.143 173.747 175.800 0.150 0.000 1.094 52 F CA -2.711 55.348 58.000 0.099 0.000 0.923 52 F CB 2.789 41.778 39.000 -0.019 0.000 1.230 52 F HN 0.032 8.236 8.300 -0.159 0.000 0.450 53 V N 2.088 122.255 119.914 0.420 0.000 2.834 53 V HA 0.645 5.109 4.120 0.325 -0.149 0.301 53 V C -0.424 175.909 176.094 0.398 0.000 1.066 53 V CA 0.118 62.640 62.300 0.370 0.000 1.052 53 V CB 0.778 32.815 31.823 0.355 0.000 1.021 53 V HN 0.211 8.653 8.190 0.420 0.000 0.480 54 T N 3.005 117.745 114.554 0.310 0.000 2.653 54 T HA 0.363 5.033 4.350 0.252 -0.169 0.306 54 T C -2.086 172.731 174.700 0.195 0.000 1.426 54 T CA -1.833 60.433 62.100 0.277 0.000 1.008 54 T CB 2.653 71.756 68.868 0.393 0.000 1.692 54 T HN 0.147 8.555 8.240 0.280 0.000 0.483 55 A N -0.705 122.177 122.820 0.103 0.000 2.354 55 A HA 0.259 4.641 4.320 0.102 0.000 0.269 55 A C 0.370 177.912 177.584 -0.069 0.000 1.109 55 A CA -0.898 51.135 52.037 -0.006 0.000 0.800 55 A CB 0.975 19.841 19.000 -0.223 0.000 1.045 55 A HN 0.277 8.489 8.150 0.103 0.000 0.489 56 G N 0.518 109.340 108.800 0.037 0.000 2.432 56 G HA2 -0.281 3.758 3.960 0.084 0.000 0.219 56 G HA3 -0.281 3.899 3.960 0.212 -0.092 0.219 56 G C 1.172 176.016 174.900 -0.093 0.000 1.135 56 G CA 2.150 47.295 45.100 0.075 0.000 0.767 56 G HN 0.177 8.560 8.290 0.126 -0.017 0.550 57 H N -0.960 117.841 119.070 -0.448 0.000 2.546 57 H HA -0.022 4.049 4.556 -0.807 0.000 0.277 57 H C 0.879 175.996 175.328 -0.351 0.000 1.004 57 H CA 1.740 57.275 56.048 -0.856 0.000 1.231 57 H CB -1.088 27.641 29.762 -1.721 0.000 1.382 57 H HN -0.069 8.220 8.280 -0.435 -0.270 0.580 58 c N 0.095 118.401 118.600 -0.489 0.000 2.432 58 c HA -0.091 4.330 4.570 -0.249 0.000 0.280 58 c C 0.573 174.614 174.090 -0.081 0.000 1.353 58 c CA 1.068 57.243 56.329 -0.257 0.000 1.766 58 c CB -0.661 41.741 42.510 -0.179 0.000 1.924 58 c HN -0.727 7.107 8.230 -0.569 0.054 0.509 59 V N -0.348 119.543 119.914 -0.038 0.000 2.498 59 V HA -0.069 4.091 4.120 -0.128 -0.116 0.279 59 V C 0.098 176.144 176.094 -0.080 0.000 1.048 59 V CA 0.014 62.265 62.300 -0.082 0.000 0.967 59 V CB -0.030 31.755 31.823 -0.063 0.000 0.988 59 V HN -0.222 7.961 8.190 -0.012 0.000 0.473 60 N N 3.195 121.824 118.700 -0.119 0.000 2.984 60 N HA -0.415 4.247 4.740 -0.130 0.000 0.227 60 N C -1.616 173.845 175.510 -0.082 0.000 0.903 60 N CA 1.590 54.578 53.050 -0.104 0.000 0.995 60 N CB -1.962 36.483 38.487 -0.071 0.000 1.065 60 N HN 0.611 8.894 8.380 -0.162 0.000 0.585 61 A N -1.124 121.652 122.820 -0.073 0.000 2.483 61 A HA -0.177 4.217 4.320 -0.033 -0.094 0.238 61 A C -0.016 177.539 177.584 -0.050 0.000 1.070 61 A CA 0.822 52.832 52.037 -0.044 0.000 0.770 61 A CB 0.940 19.925 19.000 -0.024 0.000 1.008 61 A HN -0.580 7.445 8.150 -0.078 0.079 0.497 65 R N 0.849 121.453 120.500 0.174 0.000 2.686 65 R HA 0.935 5.509 4.340 0.092 -0.179 0.286 65 R C -1.474 174.913 176.300 0.144 0.000 0.969 65 R CA -0.844 55.326 56.100 0.117 0.000 0.898 65 R CB 3.955 34.296 30.300 0.069 0.000 1.183 65 R HN 0.106 8.514 8.270 0.230 0.000 0.456 66 I N 0.443 121.071 120.570 0.097 0.000 2.533 66 I HA 0.297 4.517 4.170 0.083 0.000 0.290 66 I C -0.355 175.786 176.117 0.040 0.000 1.056 66 I CA -1.159 60.186 61.300 0.075 0.000 1.057 66 I CB 3.193 41.230 38.000 0.062 0.000 1.240 66 I HN 0.159 8.416 8.210 0.079 0.000 0.423 82 A N 1.386 124.220 122.820 0.023 0.000 2.350 82 A HA 0.454 4.784 4.320 0.016 0.000 0.324 82 A C -1.417 176.184 177.584 0.029 0.000 1.118 82 A CA -0.742 51.307 52.037 0.021 0.000 0.783 82 A CB 2.152 21.162 19.000 0.018 0.000 1.236 82 A HN -0.532 7.569 8.150 0.027 0.065 0.457 83 V N 3.006 122.933 119.914 0.022 0.000 2.540 83 V HA -0.125 4.167 4.120 0.030 -0.154 0.297 83 V C 0.887 176.994 176.094 0.022 0.000 1.024 83 V CA 1.517 63.829 62.300 0.021 0.000 1.105 83 V CB 0.103 31.930 31.823 0.007 0.000 0.938 83 V HN 0.464 8.663 8.190 0.016 0.000 0.482 84 V N -0.355 119.578 119.914 0.031 0.000 3.570 84 V HA 0.362 4.498 4.120 0.026 0.000 0.257 84 V C -0.825 175.266 176.094 -0.004 0.000 1.272 84 V CA -1.080 61.239 62.300 0.032 0.000 1.079 84 V CB 1.777 33.645 31.823 0.074 0.000 0.829 84 V HN 0.536 8.750 8.190 0.040 0.000 0.454 88 A N 0.970 123.318 122.820 -0.787 0.000 1.827 88 A HA 0.386 4.351 4.320 -0.591 0.000 0.196 88 A C -2.257 174.982 177.584 -0.575 0.000 1.833 88 A CA 0.865 52.395 52.037 -0.845 0.000 1.363 88 A CB 2.427 20.432 19.000 -1.657 0.000 1.439 88 A HN 0.139 7.704 8.150 -0.975 0.000 0.391 89 A N -2.297 120.164 122.820 -0.599 0.000 2.594 89 A HA 0.502 4.729 4.320 -0.155 0.000 0.296 89 A C -3.318 174.156 177.584 -0.185 0.000 1.061 89 A CA 0.484 52.336 52.037 -0.308 0.000 0.689 89 A CB 2.230 21.025 19.000 -0.341 0.000 1.280 89 A HN -0.649 7.058 8.150 -0.738 0.000 0.406 90 R N -0.203 120.332 120.500 0.058 0.000 2.710 90 R HA 0.882 5.507 4.340 0.222 -0.152 0.270 90 R C -1.704 174.752 176.300 0.260 0.000 1.021 90 R CA -1.190 55.013 56.100 0.171 0.000 0.889 90 R CB 3.122 33.484 30.300 0.103 0.000 1.243 90 R HN 0.051 8.372 8.270 0.086 0.000 0.464 101 N N 1.229 119.973 118.700 0.075 0.000 2.671 101 N HA 0.188 4.999 4.740 0.118 0.000 0.303 101 N C -2.628 173.062 175.510 0.299 0.000 1.277 101 N CA -0.515 52.622 53.050 0.145 0.000 0.933 101 N CB 2.982 41.546 38.487 0.129 0.000 1.190 101 N HN -0.321 8.060 8.380 0.069 0.040 0.600 102 D N 0.393 120.994 120.400 0.334 0.000 2.472 102 D HA 0.437 5.560 4.640 0.589 -0.130 0.248 102 D C -1.821 174.665 176.300 0.310 0.000 1.271 102 D CA -0.533 53.740 54.000 0.456 0.000 0.888 102 D CB 0.911 42.038 40.800 0.545 0.000 1.337 102 D HN 0.021 8.854 8.370 0.258 -0.308 0.526 103 R N 0.201 120.879 120.500 0.297 0.000 2.707 103 R HA 0.760 5.384 4.340 0.263 -0.126 0.272 103 R C -2.858 173.623 176.300 0.302 0.000 1.011 103 R CA -1.846 54.429 56.100 0.292 0.000 0.893 103 R CB 4.299 34.786 30.300 0.311 0.000 1.233 103 R HN 0.126 8.591 8.270 0.326 0.000 0.464 104 A N -0.923 122.067 122.820 0.283 0.000 2.601 104 A HA 0.662 5.221 4.320 0.178 -0.133 0.291 104 A C -2.844 174.858 177.584 0.197 0.000 1.075 104 A CA -0.384 51.759 52.037 0.177 0.000 0.671 104 A CB 4.002 23.031 19.000 0.048 0.000 1.277 104 A HN 0.257 8.581 8.150 0.289 0.000 0.417 105 W N -3.962 117.186 121.300 -0.253 0.000 3.032 105 W HA 0.859 5.530 4.660 -0.226 -0.146 0.335 105 W C -2.954 173.329 176.519 -0.394 0.000 1.154 105 W CA -2.945 54.229 57.345 -0.285 0.000 1.204 105 W CB 2.887 32.202 29.460 -0.242 0.000 1.416 105 W HN 0.139 8.219 8.180 -0.168 0.000 0.521 106 V N 4.168 123.729 119.914 -0.588 0.000 2.350 106 V HA 0.314 4.109 4.120 -0.789 -0.149 0.276 106 V C -0.461 175.236 176.094 -0.661 0.000 1.028 106 V CA -1.232 60.559 62.300 -0.848 0.000 0.860 106 V CB 1.227 32.235 31.823 -1.358 0.000 0.990 106 V HN 0.447 8.337 8.190 -0.500 0.000 0.453 107 S N 7.329 122.568 115.700 -0.769 0.000 2.545 107 S HA 0.543 5.076 4.470 -0.139 -0.147 0.275 107 S C -0.427 174.028 174.600 -0.241 0.000 1.299 107 S CA -1.138 56.803 58.200 -0.432 0.000 1.048 107 S CB 0.735 63.610 63.200 -0.542 0.000 0.938 107 S HN 0.528 8.296 8.310 -0.903 0.000 0.496 108 L N 3.392 124.563 121.223 -0.086 0.000 2.334 108 L HA 0.788 5.239 4.340 -0.075 -0.157 0.270 108 L C 0.830 177.692 176.870 -0.013 0.000 1.018 108 L CA -1.346 53.468 54.840 -0.043 0.000 0.811 108 L CB 3.037 45.113 42.059 0.029 0.000 1.271 108 L HN 0.392 8.619 8.230 -0.006 0.000 0.443 109 T N -1.790 112.759 114.554 -0.009 0.000 2.900 109 T HA -0.009 4.338 4.350 -0.005 0.000 0.307 109 T C 1.503 176.213 174.700 0.017 0.000 1.065 109 T CA -0.544 61.556 62.100 0.000 0.000 1.105 109 T CB 0.844 69.711 68.868 -0.002 0.000 0.979 109 T HN 0.064 8.297 8.240 -0.011 0.000 0.544 110 S N 4.303 120.013 115.700 0.016 0.000 2.440 110 S HA -0.278 4.209 4.470 0.027 0.000 0.238 110 S C 1.934 176.547 174.600 0.021 0.000 1.010 110 S CA 2.960 61.173 58.200 0.021 0.000 0.972 110 S CB -0.728 62.482 63.200 0.017 0.000 0.774 110 S HN 0.476 8.793 8.310 0.012 0.000 0.501 111 A N -0.335 122.495 122.820 0.017 0.000 2.168 111 A HA -0.011 4.318 4.320 0.015 0.000 0.215 111 A C 0.272 177.869 177.584 0.022 0.000 1.152 111 A CA 0.931 52.978 52.037 0.017 0.000 0.716 111 A CB -0.225 18.782 19.000 0.013 0.000 0.794 111 A HN -0.397 7.720 8.150 0.015 0.042 0.465 112 Q N -2.307 117.510 119.800 0.029 0.000 2.394 112 Q HA 0.022 4.382 4.340 0.033 0.000 0.248 112 Q C -0.636 175.386 176.000 0.037 0.000 0.992 112 Q CA -1.039 54.786 55.803 0.037 0.000 0.888 112 Q CB 0.702 29.473 28.738 0.055 0.000 1.257 112 Q HN -0.682 7.514 8.270 0.030 0.092 0.462 113 T N 4.190 118.764 114.554 0.034 0.000 2.821 113 T HA 0.183 4.552 4.350 0.030 0.000 0.307 113 T C -0.800 173.922 174.700 0.037 0.000 1.034 113 T CA 0.268 62.385 62.100 0.030 0.000 0.953 113 T CB 0.094 68.974 68.868 0.019 0.000 0.968 113 T HN -0.010 8.250 8.240 0.032 0.000 0.462 120 T N 2.221 116.785 114.554 0.017 0.000 2.767 120 T HA 0.273 4.639 4.350 0.028 0.000 0.284 120 T C -0.518 174.210 174.700 0.046 0.000 0.973 120 T CA 0.017 62.133 62.100 0.027 0.000 0.996 120 T CB 0.748 69.624 68.868 0.014 0.000 0.927 120 T HN 0.091 8.336 8.240 0.008 0.000 0.456 121 V N 8.486 128.436 119.914 0.060 0.000 2.455 121 V HA -0.108 4.169 4.120 0.055 -0.124 0.273 121 V C -0.513 175.590 176.094 0.015 0.000 1.045 121 V CA 0.838 63.171 62.300 0.054 0.000 0.976 121 V CB 0.154 32.032 31.823 0.092 0.000 0.993 121 V HN 0.524 8.752 8.190 0.063 0.000 0.475 122 R N 8.001 128.500 120.500 -0.003 0.000 2.316 122 R HA 0.361 4.699 4.340 -0.004 0.000 0.201 122 R C -0.604 175.680 176.300 -0.027 0.000 0.888 122 R CA -0.862 55.233 56.100 -0.009 0.000 1.041 122 R CB 2.193 32.493 30.300 -0.001 0.000 1.115 122 R HN 0.749 8.912 8.270 -0.005 0.105 0.559 123 G N -2.630 106.138 108.800 -0.053 0.000 2.325 123 G HA2 -0.007 3.912 3.960 -0.067 0.000 0.295 123 G HA3 -0.007 3.980 3.960 -0.047 -0.055 0.295 123 G C -2.759 172.079 174.900 -0.104 0.000 1.274 123 G CA 0.642 45.703 45.100 -0.066 0.000 0.857 123 G HN -0.687 7.566 8.290 -0.061 0.000 0.499 124 S N -0.946 114.702 115.700 -0.087 0.000 2.977 124 S HA 0.622 5.173 4.470 -0.129 -0.158 0.250 124 S C -0.301 174.271 174.600 -0.047 0.000 1.005 124 S CA -0.903 57.238 58.200 -0.099 0.000 1.081 124 S CB 1.061 64.191 63.200 -0.117 0.000 1.018 124 S HN 0.064 8.336 8.310 -0.065 0.000 0.539 130 A N 2.210 125.079 122.820 0.082 0.000 2.302 130 A HA 0.329 4.685 4.320 0.060 0.000 0.285 130 A C -1.267 176.363 177.584 0.076 0.000 1.105 130 A CA -0.202 51.883 52.037 0.080 0.000 0.816 130 A CB 1.731 20.792 19.000 0.101 0.000 1.067 130 A HN 0.401 8.960 8.150 0.102 -0.348 0.489 131 A N 0.659 123.514 122.820 0.057 0.000 2.271 131 A HA 0.151 4.492 4.320 0.035 0.000 0.288 131 A C -0.225 177.389 177.584 0.049 0.000 1.094 131 A CA -1.112 50.951 52.037 0.043 0.000 0.828 131 A CB 0.832 19.850 19.000 0.030 0.000 1.091 131 A HN 0.211 8.393 8.150 0.054 0.000 0.493 132 V N 0.620 120.553 119.914 0.031 0.000 2.644 132 V HA -0.608 3.535 4.120 0.039 0.000 0.305 132 V C 1.746 177.862 176.094 0.037 0.000 1.053 132 V CA 2.853 65.171 62.300 0.030 0.000 1.186 132 V CB -0.496 31.332 31.823 0.010 0.000 0.895 132 V HN 0.114 8.316 8.190 0.020 0.000 0.490 133 G N 7.153 115.981 108.800 0.048 0.000 2.234 133 G HA2 -0.373 3.614 3.960 0.046 0.000 0.235 133 G HA3 -0.373 3.609 3.960 0.038 0.000 0.235 133 G C -0.839 174.095 174.900 0.057 0.000 0.997 133 G CA -0.389 44.739 45.100 0.047 0.000 0.623 133 G HN 0.484 8.807 8.290 0.054 0.000 0.514 134 A N 1.796 124.658 122.820 0.069 0.000 2.425 134 A HA 0.036 4.393 4.320 0.061 0.000 0.242 134 A C -1.045 176.593 177.584 0.090 0.000 1.077 134 A CA -0.148 51.934 52.037 0.075 0.000 0.781 134 A CB 1.124 20.175 19.000 0.084 0.000 1.020 134 A HN -0.387 7.731 8.150 0.070 0.074 0.494 135 A N 0.959 123.824 122.820 0.075 0.000 2.425 135 A HA 0.385 4.924 4.320 0.076 -0.174 0.249 135 A C -0.529 177.110 177.584 0.092 0.000 1.084 135 A CA -0.162 51.919 52.037 0.073 0.000 0.781 135 A CB 0.624 19.655 19.000 0.052 0.000 1.019 135 A HN 0.264 8.452 8.150 0.064 0.000 0.490 136 V N 1.278 121.247 119.914 0.092 0.000 3.120 136 V HA 0.225 4.391 4.120 0.077 0.000 0.303 136 V C -2.511 173.554 176.094 -0.047 0.000 1.238 136 V CA -0.664 61.694 62.300 0.096 0.000 1.008 136 V CB 4.702 36.681 31.823 0.260 0.000 1.064 136 V HN 0.038 8.276 8.190 0.079 0.000 0.434 137 c N 4.020 122.515 118.600 -0.175 0.000 2.848 137 c HA 0.948 5.327 4.570 -0.552 -0.141 0.317 137 c C -1.807 171.872 174.090 -0.685 0.000 1.260 137 c CA -2.234 53.778 56.329 -0.529 0.000 1.656 137 c CB 3.755 45.777 42.510 -0.813 0.000 2.174 137 c HN 0.502 8.680 8.230 -0.087 0.000 0.479 138 R N -2.304 117.619 120.500 -0.962 0.000 2.808 138 R HA 1.010 5.075 4.340 -0.762 -0.183 0.272 138 R C -1.814 174.140 176.300 -0.576 0.000 0.995 138 R CA -1.828 53.692 56.100 -0.967 0.000 0.917 138 R CB 3.407 32.642 30.300 -1.776 0.000 1.217 138 R HN 1.014 8.698 8.270 -0.976 0.000 0.471 139 S N 0.077 115.586 115.700 -0.317 0.000 2.571 139 S HA 0.630 5.251 4.470 -0.050 -0.181 0.284 139 S C -1.556 172.976 174.600 -0.112 0.000 1.128 139 S CA -1.652 56.491 58.200 -0.096 0.000 0.970 139 S CB 2.145 65.372 63.200 0.045 0.000 1.039 139 S HN 0.208 8.308 8.310 -0.349 0.000 0.485 140 G N 2.915 111.670 108.800 -0.075 0.000 2.576 140 G HA2 0.467 4.503 3.960 -0.063 0.000 0.290 140 G HA3 0.467 4.487 3.960 -0.058 -0.094 0.290 140 G C -1.583 173.289 174.900 -0.047 0.000 1.442 140 G CA 0.189 45.252 45.100 -0.061 0.000 0.792 140 G HN -0.398 7.859 8.290 -0.055 0.000 0.491 141 R N -0.730 119.743 120.500 -0.046 0.000 2.280 141 R HA -0.086 4.230 4.340 -0.041 0.000 0.207 141 R C 0.052 176.330 176.300 -0.037 0.000 1.043 141 R CA 1.939 58.013 56.100 -0.044 0.000 1.006 141 R CB -0.138 30.129 30.300 -0.055 0.000 0.885 141 R HN 0.321 8.562 8.270 -0.047 0.000 0.467 142 T N -0.756 113.778 114.554 -0.033 0.000 3.044 142 T HA 0.031 4.365 4.350 -0.026 0.000 0.237 142 T C 0.153 174.839 174.700 -0.024 0.000 1.001 142 T CA 1.908 63.992 62.100 -0.026 0.000 1.160 142 T CB 1.700 70.555 68.868 -0.021 0.000 0.889 142 T HN -0.206 8.238 8.240 -0.034 -0.225 0.442 157 Y N 3.187 123.425 120.300 -0.103 0.000 2.367 157 Y HA 0.563 5.254 4.550 -0.159 -0.236 0.342 157 Y C -0.834 174.992 175.900 -0.123 0.000 0.979 157 Y CA -0.816 57.209 58.100 -0.125 0.000 1.161 157 Y CB 0.740 39.142 38.460 -0.098 0.000 1.155 157 Y HN 0.032 8.398 8.280 0.143 0.000 0.503 158 Q N 7.300 126.826 119.800 -0.457 0.000 2.372 158 Q HA 0.382 4.584 4.340 -0.231 0.000 0.273 158 Q C -2.069 173.631 176.000 -0.500 0.000 1.078 158 Q CA -1.724 53.863 55.803 -0.360 0.000 0.806 158 Q CB 4.470 33.051 28.738 -0.262 0.000 1.332 158 Q HN 0.607 8.508 8.270 -0.615 0.000 0.435 159 c N 0.053 118.467 118.600 -0.310 0.000 2.614 159 c HA 0.927 5.428 4.570 -0.338 -0.134 0.320 159 c C -0.060 173.959 174.090 -0.119 0.000 1.200 159 c CA -1.048 55.131 56.329 -0.251 0.000 1.700 159 c CB 3.858 46.266 42.510 -0.171 0.000 2.275 159 c HN 0.619 8.722 8.230 -0.212 0.000 0.492 160 G N 2.933 111.700 108.800 -0.056 0.000 2.635 160 G HA2 0.438 4.407 3.960 0.014 0.000 0.194 160 G HA3 0.438 4.624 3.960 0.042 -0.200 0.194 160 G C -2.522 172.421 174.900 0.071 0.000 1.198 160 G CA 0.920 46.033 45.100 0.022 0.000 0.972 160 G HN 0.726 8.977 8.290 -0.065 0.000 0.520 161 T N 2.182 116.806 114.554 0.116 0.000 2.893 161 T HA 0.735 5.325 4.350 0.118 -0.170 0.293 161 T C -0.933 173.871 174.700 0.173 0.000 1.027 161 T CA -0.241 61.932 62.100 0.123 0.000 0.988 161 T CB 2.930 71.848 68.868 0.082 0.000 1.043 161 T HN 0.104 8.712 8.240 0.125 -0.293 0.461 162 I N 5.034 125.708 120.570 0.173 0.000 2.517 162 I HA 0.013 4.542 4.170 0.189 -0.246 0.285 162 I C 0.929 177.095 176.117 0.083 0.000 1.106 162 I CA 0.910 62.303 61.300 0.155 0.000 1.402 162 I CB 0.083 38.176 38.000 0.156 0.000 1.399 162 I HN 0.527 8.831 8.210 0.156 0.000 0.535 163 T N 6.480 121.067 114.554 0.054 0.000 2.990 163 T HA 0.171 4.541 4.350 0.033 0.000 0.249 163 T C -0.258 174.439 174.700 -0.005 0.000 1.039 163 T CA -0.526 61.591 62.100 0.029 0.000 1.036 163 T CB 1.137 70.026 68.868 0.036 0.000 0.994 163 T HN 0.791 8.957 8.240 0.054 0.107 0.489 164 A N 0.058 122.856 122.820 -0.037 0.000 2.597 164 A HA 0.197 4.489 4.320 -0.046 0.000 0.292 164 A C -2.899 174.617 177.584 -0.115 0.000 1.057 164 A CA 0.079 52.079 52.037 -0.062 0.000 0.674 164 A CB 2.220 21.184 19.000 -0.059 0.000 1.278 164 A HN -0.738 7.384 8.150 -0.047 0.000 0.416 165 K N -0.497 119.838 120.400 -0.108 0.000 2.352 165 K HA 0.255 4.452 4.320 -0.206 0.000 0.240 165 K C -0.631 175.895 176.600 -0.123 0.000 1.017 165 K CA -1.733 54.468 56.287 -0.144 0.000 0.851 165 K CB 2.785 35.217 32.500 -0.112 0.000 1.261 165 K HN 0.137 8.338 8.250 -0.081 0.000 0.451 166 N N -1.343 117.275 118.700 -0.136 0.000 2.758 166 N HA -0.389 4.285 4.740 -0.111 0.000 0.248 166 N C -0.674 174.772 175.510 -0.106 0.000 1.076 166 N CA 0.548 53.533 53.050 -0.108 0.000 0.696 166 N CB -0.435 38.005 38.487 -0.078 0.000 0.979 166 N HN 0.372 8.654 8.380 -0.165 0.000 0.550 167 V N -1.099 118.736 119.914 -0.131 0.000 2.546 167 V HA 0.086 4.145 4.120 -0.102 0.000 0.284 167 V C -0.542 175.476 176.094 -0.127 0.000 1.050 167 V CA 0.318 62.546 62.300 -0.121 0.000 0.981 167 V CB 1.199 32.944 31.823 -0.131 0.000 0.990 167 V HN -0.090 8.005 8.190 -0.159 0.000 0.474 168 T N 9.035 123.517 114.554 -0.120 0.000 2.799 168 T HA 0.483 4.931 4.350 -0.149 -0.187 0.286 168 T C -0.751 173.832 174.700 -0.194 0.000 0.973 168 T CA -0.073 61.941 62.100 -0.144 0.000 1.035 168 T CB 1.037 69.835 68.868 -0.116 0.000 0.932 168 T HN 0.140 8.317 8.240 -0.105 0.000 0.469 169 A N 7.127 129.761 122.820 -0.310 0.000 2.288 169 A HA 0.350 4.463 4.320 -0.345 0.000 0.320 169 A C -1.499 175.773 177.584 -0.520 0.000 1.217 169 A CA -1.732 50.001 52.037 -0.506 0.000 0.840 169 A CB 1.708 20.107 19.000 -1.002 0.000 1.179 169 A HN 0.641 8.607 8.150 -0.308 0.000 0.504 170 N N 5.525 124.046 118.700 -0.298 0.000 3.034 170 N HA 0.105 4.751 4.740 -0.156 0.000 0.265 170 N C -1.183 174.309 175.510 -0.030 0.000 1.166 170 N CA -0.742 52.217 53.050 -0.151 0.000 1.081 170 N CB -0.757 37.685 38.487 -0.074 0.000 1.378 170 N HN 0.329 8.571 8.380 -0.231 0.000 0.520 174 E N -0.184 120.079 120.200 0.105 0.000 2.358 174 E HA -0.088 4.283 4.350 0.035 0.000 0.195 174 E C 0.099 176.667 176.600 -0.054 0.000 1.010 174 E CA 0.168 56.585 56.400 0.028 0.000 0.856 174 E CB 0.156 29.873 29.700 0.028 0.000 0.795 174 E HN 0.247 8.685 8.360 0.168 0.023 0.504 175 G N -2.738 106.045 108.800 -0.030 0.000 2.347 175 G HA2 -0.178 3.754 3.960 -0.046 0.000 0.321 175 G HA3 -0.178 3.714 3.960 -0.114 0.000 0.321 175 G C -2.300 172.558 174.900 -0.069 0.000 1.412 175 G CA -0.965 44.093 45.100 -0.070 0.000 0.990 175 G HN -0.776 7.373 8.290 0.043 0.167 0.637 176 A N -1.138 121.629 122.820 -0.090 0.000 2.483 176 A HA 0.295 4.723 4.320 -0.159 -0.203 0.238 176 A C -0.550 176.957 177.584 -0.129 0.000 1.070 176 A CA 0.239 52.202 52.037 -0.124 0.000 0.770 176 A CB 1.004 19.944 19.000 -0.102 0.000 1.008 176 A HN 0.034 8.137 8.150 -0.079 0.000 0.497 177 V N 3.458 123.272 119.914 -0.166 0.000 2.444 177 V HA 0.220 4.479 4.120 -0.042 -0.164 0.294 177 V C -1.098 174.931 176.094 -0.107 0.000 1.022 177 V CA -0.485 61.768 62.300 -0.079 0.000 0.850 177 V CB 1.933 33.797 31.823 0.069 0.000 0.992 177 V HN 0.164 8.191 8.190 -0.271 0.000 0.426 178 R N 6.399 126.861 120.500 -0.064 0.000 2.691 178 R HA 0.276 4.560 4.340 -0.094 0.000 0.259 178 R C 0.406 176.669 176.300 -0.062 0.000 1.048 178 R CA -1.836 54.221 56.100 -0.072 0.000 1.086 178 R CB 1.810 32.074 30.300 -0.059 0.000 1.166 178 R HN 0.120 8.366 8.270 -0.040 0.000 0.526 179 G N -1.282 107.471 108.800 -0.079 0.000 2.148 179 G HA2 -0.370 3.538 3.960 -0.086 0.000 0.254 179 G HA3 -0.370 3.552 3.960 -0.063 0.000 0.254 179 G C -0.467 174.360 174.900 -0.122 0.000 0.981 179 G CA 0.205 45.255 45.100 -0.083 0.000 0.670 179 G HN 0.416 8.655 8.290 -0.085 0.000 0.528 180 L N -1.169 119.965 121.223 -0.148 0.000 2.436 180 L HA 0.172 4.472 4.340 -0.226 -0.096 0.265 180 L C -0.258 176.393 176.870 -0.365 0.000 1.168 180 L CA -0.165 54.537 54.840 -0.229 0.000 0.815 180 L CB 0.750 42.705 42.059 -0.173 0.000 1.109 180 L HN -0.517 7.595 8.230 -0.132 0.038 0.462 181 T N 3.956 118.093 114.554 -0.694 0.000 2.799 181 T HA 0.223 4.353 4.350 -0.536 -0.102 0.286 181 T C -1.604 172.609 174.700 -0.811 0.000 0.973 181 T CA 0.697 62.276 62.100 -0.869 0.000 1.035 181 T CB 0.884 68.917 68.868 -1.391 0.000 0.932 181 T HN 0.394 8.138 8.240 -0.826 0.000 0.469 182 Q N 8.021 127.578 119.800 -0.406 0.000 2.271 182 Q HA 0.586 4.935 4.340 -0.233 -0.149 0.258 182 Q C -1.063 174.890 176.000 -0.079 0.000 0.936 182 Q CA -1.716 53.958 55.803 -0.215 0.000 0.909 182 Q CB 3.177 31.850 28.738 -0.108 0.000 1.253 182 Q HN 0.622 8.590 8.270 -0.327 0.106 0.440 183 G N 3.488 112.341 108.800 0.089 0.000 2.685 183 G HA2 0.692 5.077 3.960 0.224 0.000 0.298 183 G HA3 0.692 4.974 3.960 0.536 0.000 0.298 183 G C -2.146 172.927 174.900 0.288 0.000 1.277 183 G CA -1.883 43.399 45.100 0.302 0.000 0.986 183 G HN 0.790 9.125 8.290 0.075 0.000 0.487 184 N N -3.790 115.055 118.700 0.242 0.000 2.200 184 N HA 0.172 5.008 4.740 0.159 0.000 0.224 184 N C -0.139 175.442 175.510 0.118 0.000 1.179 184 N CA -2.082 51.062 53.050 0.156 0.000 0.877 184 N CB 0.473 39.019 38.487 0.099 0.000 1.072 184 N HN -0.178 8.349 8.380 0.245 0.000 0.519 190 M N -2.632 116.979 119.600 0.019 0.000 2.833 190 M HA 0.673 5.258 4.480 -0.015 -0.114 0.270 190 M C -1.990 174.331 176.300 0.036 0.000 1.209 190 M CA -0.137 55.179 55.300 0.026 0.000 0.826 190 M CB 3.398 36.059 32.600 0.102 0.000 1.657 190 M HN 0.400 8.931 8.290 0.032 -0.222 0.492 191 G N -3.261 105.557 108.800 0.031 0.000 2.600 191 G HA2 0.545 4.571 3.960 0.035 0.000 0.293 191 G HA3 0.545 4.546 3.960 0.015 -0.032 0.293 191 G C -2.148 172.766 174.900 0.023 0.000 1.408 191 G CA -0.200 44.916 45.100 0.026 0.000 0.782 191 G HN 0.164 8.786 8.290 0.027 -0.316 0.482 192 R N 0.926 121.434 120.500 0.012 0.000 2.473 192 R HA -0.303 4.043 4.340 0.009 0.000 0.315 192 R C 0.037 176.332 176.300 -0.007 0.000 0.972 192 R CA 2.088 58.189 56.100 0.003 0.000 1.047 192 R CB -0.065 30.231 30.300 -0.007 0.000 0.932 192 R HN -0.049 8.227 8.270 0.010 0.000 0.411 193 G N 4.479 113.275 108.800 -0.007 0.000 2.253 193 G HA2 -0.326 3.753 3.960 -0.052 0.000 0.209 193 G HA3 -0.326 3.609 3.960 -0.041 0.000 0.209 193 G C 0.727 175.610 174.900 -0.028 0.000 0.997 193 G CA 0.459 45.539 45.100 -0.034 0.000 0.640 193 G HN 0.576 8.870 8.290 0.008 0.000 0.496 194 D N 1.774 122.176 120.400 0.005 0.000 2.348 194 D HA 0.031 4.665 4.640 -0.010 0.000 0.216 194 D C 0.116 176.451 176.300 0.058 0.000 0.970 194 D CA 1.161 55.171 54.000 0.016 0.000 0.889 194 D CB 0.020 40.834 40.800 0.024 0.000 0.912 194 D HN -0.055 8.254 8.370 0.014 0.069 0.524 195 S N -1.751 113.994 115.700 0.075 0.000 2.558 195 S HA -0.286 4.407 4.470 0.180 -0.115 0.293 195 S C 1.259 175.888 174.600 0.049 0.000 1.292 195 S CA 2.511 60.774 58.200 0.105 0.000 1.063 195 S CB -0.232 63.035 63.200 0.113 0.000 0.831 195 S HN -0.264 8.029 8.310 0.065 0.056 0.499 196 G N 4.506 113.363 108.800 0.096 0.000 2.253 196 G HA2 -0.429 3.681 3.960 0.134 0.000 0.251 196 G HA3 -0.429 3.708 3.960 0.136 -0.095 0.251 196 G C -0.121 174.842 174.900 0.104 0.000 0.998 196 G CA 0.342 45.515 45.100 0.121 0.000 0.621 196 G HN 0.737 8.998 8.290 0.142 0.113 0.524 197 G N 0.129 108.974 108.800 0.075 0.000 2.572 197 G HA2 0.071 4.219 3.960 -0.092 0.000 0.261 197 G HA3 0.071 4.175 3.960 -0.038 -0.167 0.261 197 G C -0.988 173.892 174.900 -0.033 0.000 1.197 197 G CA -1.092 43.991 45.100 -0.028 0.000 0.870 197 G HN -0.358 7.905 8.290 0.098 0.086 0.548 198 S N 1.866 117.415 115.700 -0.252 0.000 2.560 198 S HA -0.222 3.923 4.470 -0.542 0.000 0.284 198 S C -0.682 173.893 174.600 -0.042 0.000 1.327 198 S CA 1.689 59.680 58.200 -0.348 0.000 1.055 198 S CB 0.501 63.405 63.200 -0.493 0.000 0.868 198 S HN 0.061 8.198 8.310 -0.287 0.000 0.506 199 W N 3.085 124.350 121.300 -0.059 0.000 2.532 199 W HA 0.623 5.375 4.660 -0.166 -0.191 0.321 199 W C -0.673 175.844 176.519 -0.003 0.000 1.037 199 W CA -0.584 56.653 57.345 -0.180 0.000 1.220 199 W CB 1.877 30.930 29.460 -0.679 0.000 1.361 199 W HN 0.268 8.716 8.180 0.447 0.000 0.468 200 I N 1.736 122.405 120.570 0.165 0.000 3.916 200 I HA 0.607 5.032 4.170 0.159 -0.160 0.277 200 I C -1.086 175.096 176.117 0.109 0.000 1.112 200 I CA -1.967 59.438 61.300 0.174 0.000 1.349 200 I CB 2.917 41.077 38.000 0.267 0.000 1.205 200 I HN 0.824 9.067 8.210 0.055 0.000 0.400 201 S N 0.766 116.522 115.700 0.094 0.000 2.492 201 S HA 0.114 4.660 4.470 0.127 0.000 0.218 201 S C 1.265 175.904 174.600 0.065 0.000 1.016 201 S CA 1.637 59.895 58.200 0.097 0.000 0.916 201 S CB 0.343 63.595 63.200 0.086 0.000 0.791 201 S HN -0.153 8.207 8.310 0.084 0.000 0.513 208 Q N 2.557 122.367 119.800 0.017 0.000 2.349 208 Q HA 0.209 4.691 4.340 -0.043 -0.167 0.254 208 Q C -0.965 175.014 176.000 -0.035 0.000 0.980 208 Q CA -2.334 53.459 55.803 -0.017 0.000 0.924 208 Q CB -0.002 28.736 28.738 0.001 0.000 1.209 208 Q HN -0.453 7.836 8.270 0.033 0.000 0.445 209 A N 7.248 129.976 122.820 -0.155 0.000 2.492 209 A HA -0.073 4.163 4.320 -0.139 0.000 0.254 209 A C -0.443 177.032 177.584 -0.181 0.000 1.091 209 A CA 0.430 52.269 52.037 -0.330 0.000 0.768 209 A CB 0.527 18.906 19.000 -1.036 0.000 1.028 209 A HN 0.629 8.669 8.150 -0.183 0.000 0.498 210 Q N 3.053 122.834 119.800 -0.032 0.000 2.324 210 Q HA 0.139 4.503 4.340 0.040 0.000 0.207 210 Q C 0.470 176.498 176.000 0.046 0.000 0.928 210 Q CA 0.149 55.947 55.803 -0.008 0.000 0.890 210 Q CB 2.271 30.935 28.738 -0.123 0.000 1.001 210 Q HN 0.523 8.831 8.270 0.063 0.000 0.517 211 G N -4.507 104.347 108.800 0.090 0.000 2.317 211 G HA2 0.167 4.368 3.960 0.301 0.000 0.293 211 G HA3 0.167 4.385 3.960 0.272 -0.095 0.293 211 G C -3.365 171.732 174.900 0.328 0.000 1.287 211 G CA 0.662 45.899 45.100 0.229 0.000 0.850 211 G HN -0.712 7.705 8.290 0.213 0.000 0.515 212 V N -4.854 115.252 119.914 0.321 0.000 2.735 212 V HA 0.922 5.439 4.120 0.345 -0.190 0.310 212 V C -1.628 174.666 176.094 0.334 0.000 1.061 212 V CA -3.774 58.721 62.300 0.324 0.000 0.913 212 V CB 3.641 35.629 31.823 0.275 0.000 1.005 212 V HN 0.302 8.690 8.190 0.330 0.000 0.428 213 M N 5.312 125.172 119.600 0.434 0.000 2.252 213 M HA -0.146 4.683 4.480 0.582 0.000 0.348 213 M C -0.655 175.848 176.300 0.338 0.000 1.334 213 M CA 0.828 56.419 55.300 0.485 0.000 1.071 213 M CB 0.015 32.893 32.600 0.463 0.000 1.763 213 M HN 0.232 8.775 8.290 0.421 0.000 0.452 214 S N 6.690 122.591 115.700 0.335 0.000 2.655 214 S HA 0.261 4.968 4.470 0.394 0.000 0.231 214 S C -0.014 174.781 174.600 0.325 0.000 1.044 214 S CA 0.176 58.594 58.200 0.363 0.000 0.910 214 S CB 1.869 65.291 63.200 0.369 0.000 0.833 214 S HN 0.627 9.132 8.310 0.324 0.000 0.581 215 G N -2.786 106.204 108.800 0.317 0.000 2.348 215 G HA2 0.116 4.179 3.960 0.172 0.000 0.296 215 G HA3 0.116 4.232 3.960 0.261 0.000 0.296 215 G C -3.020 172.040 174.900 0.267 0.000 1.258 215 G CA -0.081 45.173 45.100 0.256 0.000 0.868 215 G HN -0.514 7.965 8.290 0.315 0.000 0.488 216 G N -3.381 105.566 108.800 0.245 0.000 2.356 216 G HA2 -0.057 4.005 3.960 0.170 0.000 0.266 216 G HA3 -0.057 4.196 3.960 0.165 -0.193 0.266 216 G C -1.682 173.301 174.900 0.137 0.000 1.312 216 G CA 0.212 45.420 45.100 0.180 0.000 0.922 216 G HN -0.277 8.160 8.290 0.246 0.000 0.480 217 N N 1.351 120.113 118.700 0.102 0.000 3.259 217 N HA 0.108 4.895 4.740 0.078 0.000 0.308 217 N C 0.779 176.328 175.510 0.065 0.000 1.334 217 N CA -1.011 52.084 53.050 0.076 0.000 1.202 217 N CB -1.538 36.984 38.487 0.058 0.000 1.485 217 N HN -0.217 8.225 8.380 0.103 0.000 0.549 218 V N -2.387 117.566 119.914 0.064 0.000 3.625 218 V HA -0.147 4.000 4.120 0.046 0.000 0.302 218 V C 0.854 176.969 176.094 0.036 0.000 1.112 218 V CA 0.412 62.739 62.300 0.046 0.000 1.173 218 V CB 0.034 31.879 31.823 0.036 0.000 1.096 218 V HN -0.590 7.585 8.190 0.073 0.059 0.486 219 N N -0.699 118.011 118.700 0.016 0.000 2.294 219 N HA -0.308 4.533 4.740 0.027 -0.085 0.218 219 N C 1.139 176.666 175.510 0.028 0.000 1.183 219 N CA 1.200 54.263 53.050 0.021 0.000 0.830 219 N CB 0.012 38.506 38.487 0.012 0.000 0.841 219 N HN 0.023 8.411 8.380 0.015 0.000 0.340 220 c N -5.430 113.180 118.600 0.017 0.000 5.833 220 c HA -0.242 4.333 4.570 0.008 0.000 0.243 220 c C 1.746 175.841 174.090 0.009 0.000 1.619 220 c CA 0.585 56.919 56.329 0.008 0.000 1.419 220 c CB -2.504 40.006 42.510 -0.000 0.000 2.470 220 c HN 0.261 8.501 8.230 0.016 0.000 0.584 221 G N 0.277 109.083 108.800 0.011 0.000 3.562 221 G HA2 0.200 4.164 3.960 0.008 0.000 0.279 221 G HA3 0.200 4.165 3.960 0.009 0.000 0.279 221 G C 0.458 175.365 174.900 0.012 0.000 1.314 221 G CA -0.220 44.886 45.100 0.010 0.000 1.189 221 G HN 0.103 8.401 8.290 0.013 0.000 0.562 222 S N -0.440 115.278 115.700 0.029 0.000 2.505 222 S HA -0.431 4.056 4.470 0.029 0.000 0.314 222 S C 0.963 175.580 174.600 0.027 0.000 1.350 222 S CA 1.987 60.203 58.200 0.027 0.000 1.202 222 S CB -1.274 61.938 63.200 0.021 0.000 1.415 222 S HN 0.477 8.802 8.310 0.025 0.000 0.794 223 Q N -0.993 118.825 119.800 0.029 0.000 2.217 223 Q HA 0.146 4.501 4.340 0.025 0.000 0.217 223 Q C -1.178 174.843 176.000 0.036 0.000 0.844 223 Q CA -0.875 54.944 55.803 0.028 0.000 0.957 223 Q CB 0.301 29.053 28.738 0.024 0.000 1.127 223 Q HN 0.206 8.494 8.270 0.030 0.000 0.503 224 R N 0.921 121.449 120.500 0.047 0.000 2.357 224 R HA -0.016 4.476 4.340 0.059 -0.117 0.296 224 R C -0.377 175.966 176.300 0.071 0.000 1.052 224 R CA -0.131 56.007 56.100 0.063 0.000 0.988 224 R CB 0.876 31.222 30.300 0.075 0.000 1.025 224 R HN -0.678 7.454 8.270 0.046 0.165 0.469 225 S N 3.474 119.220 115.700 0.077 0.000 2.667 225 S HA 0.219 4.854 4.470 0.071 -0.123 0.304 225 S C -1.436 173.237 174.600 0.120 0.000 1.135 225 S CA -0.568 57.678 58.200 0.076 0.000 1.125 225 S CB 1.400 64.627 63.200 0.046 0.000 0.996 225 S HN 0.633 9.342 8.310 0.075 -0.354 0.474 226 S N 8.974 124.779 115.700 0.175 0.000 2.566 226 S HA 0.444 5.069 4.470 0.258 0.000 0.324 226 S C -1.689 173.038 174.600 0.211 0.000 1.081 226 S CA -0.513 57.861 58.200 0.289 0.000 1.105 226 S CB 1.414 64.887 63.200 0.455 0.000 0.981 226 S HN 0.148 8.559 8.310 0.167 0.000 0.464 227 L N 5.240 126.550 121.223 0.145 0.000 2.317 227 L HA 0.936 5.363 4.340 -0.198 -0.206 0.281 227 L C -1.111 175.738 176.870 -0.035 0.000 1.024 227 L CA -1.379 53.435 54.840 -0.043 0.000 0.810 227 L CB 2.016 44.076 42.059 0.001 0.000 1.240 227 L HN 0.661 9.018 8.230 0.213 0.000 0.427 228 F N -0.379 119.325 119.950 -0.411 0.000 2.563 228 F HA 0.754 5.262 4.527 -0.202 -0.103 0.316 228 F C -2.167 173.519 175.800 -0.190 0.000 1.076 228 F CA -3.343 54.408 58.000 -0.415 0.000 0.921 228 F CB 3.539 41.897 39.000 -1.070 0.000 1.209 228 F HN 0.887 8.801 8.300 -0.643 0.000 0.462 229 E N 0.964 121.282 120.200 0.197 0.000 2.259 229 E HA 0.244 4.639 4.350 0.074 0.000 0.281 229 E C -0.089 176.680 176.600 0.281 0.000 1.037 229 E CA -1.777 54.727 56.400 0.173 0.000 0.854 229 E CB 1.800 31.627 29.700 0.211 0.000 1.051 229 E HN 0.097 8.606 8.360 0.249 0.000 0.409 230 R N 5.591 126.195 120.500 0.173 0.000 2.640 230 R HA -0.220 4.494 4.340 0.374 -0.150 0.270 230 R C 0.921 177.332 176.300 0.185 0.000 1.024 230 R CA 1.088 57.318 56.100 0.218 0.000 1.085 230 R CB 0.243 30.595 30.300 0.087 0.000 0.963 230 R HN 0.574 8.882 8.270 0.063 0.000 0.426 231 L N 3.997 125.326 121.223 0.176 0.000 2.109 231 L HA -0.166 4.276 4.340 0.169 0.000 0.207 231 L C 1.300 178.208 176.870 0.063 0.000 1.086 231 L CA 2.520 57.434 54.840 0.123 0.000 0.760 231 L CB 0.318 42.404 42.059 0.044 0.000 0.910 231 L HN 0.055 8.402 8.230 0.196 0.000 0.437 232 Q N -1.599 118.225 119.800 0.039 0.000 2.077 232 Q HA -0.323 4.012 4.340 -0.007 0.000 0.206 232 Q C -0.580 175.419 176.000 -0.002 0.000 0.989 232 Q CA 5.466 61.273 55.803 0.007 0.000 0.853 232 Q CB -2.203 26.536 28.738 0.003 0.000 0.907 232 Q HN 0.586 8.887 8.270 0.052 0.000 0.418 233 P HA -0.027 4.368 4.420 -0.042 0.000 0.221 233 P C 1.484 178.753 177.300 -0.051 0.000 1.150 233 P CA 2.527 65.611 63.100 -0.027 0.000 0.800 233 P CB -0.245 31.445 31.700 -0.017 0.000 0.787 234 I N -1.276 119.301 120.570 0.011 0.000 2.202 234 I HA -0.445 3.711 4.170 -0.023 0.000 0.242 234 I C 1.977 178.103 176.117 0.016 0.000 1.091 234 I CA 3.780 65.108 61.300 0.045 0.000 1.368 234 I CB -0.480 37.631 38.000 0.186 0.000 1.058 234 I HN -0.983 7.236 8.210 0.046 0.019 0.410 235 L N -1.607 119.623 121.223 0.011 0.000 2.017 235 L HA -0.481 3.848 4.340 -0.019 0.000 0.208 235 L C 2.470 179.304 176.870 -0.060 0.000 1.073 235 L CA 3.540 58.367 54.840 -0.023 0.000 0.745 235 L CB -0.549 41.491 42.059 -0.031 0.000 0.894 235 L HN -0.214 8.029 8.230 0.022 0.000 0.432 236 S N -2.049 113.610 115.700 -0.069 0.000 2.387 236 S HA -0.293 4.137 4.470 -0.068 0.000 0.226 236 S C 2.424 176.951 174.600 -0.122 0.000 1.026 236 S CA 2.798 60.950 58.200 -0.079 0.000 0.972 236 S CB -0.288 62.874 63.200 -0.063 0.000 0.814 236 S HN -0.233 8.042 8.310 -0.058 0.000 0.477 237 Q N 3.569 123.242 119.800 -0.212 0.000 2.096 237 Q HA -0.266 3.927 4.340 -0.246 0.000 0.204 237 Q C 1.536 177.336 176.000 -0.334 0.000 0.982 237 Q CA 2.774 58.358 55.803 -0.366 0.000 0.850 237 Q CB 0.114 28.465 28.738 -0.644 0.000 0.901 237 Q HN -0.332 7.818 8.270 -0.199 0.000 0.422 238 Y N -5.295 114.967 120.300 -0.064 0.000 2.458 238 Y HA 0.093 4.616 4.550 -0.045 0.000 0.256 238 Y C -0.275 175.488 175.900 -0.228 0.000 1.159 238 Y CA -1.458 56.557 58.100 -0.141 0.000 1.261 238 Y CB 0.940 39.232 38.460 -0.281 0.000 1.119 238 Y HN -0.582 7.567 8.280 -0.191 0.016 0.524 239 G N -0.909 107.858 108.800 -0.056 0.000 2.246 239 G HA2 -0.495 3.424 3.960 -0.068 0.000 0.273 239 G HA3 -0.495 3.425 3.960 -0.068 0.000 0.273 239 G C -1.086 173.728 174.900 -0.144 0.000 1.055 239 G CA 0.499 45.548 45.100 -0.084 0.000 0.851 239 G HN -0.394 7.694 8.290 -0.060 0.166 0.500 240 L N -2.291 118.832 121.223 -0.166 0.000 2.343 240 L HA 0.505 4.868 4.340 -0.256 -0.177 0.275 240 L C -0.366 176.436 176.870 -0.113 0.000 1.056 240 L CA -1.116 53.600 54.840 -0.206 0.000 0.804 240 L CB 1.619 43.532 42.059 -0.245 0.000 1.203 240 L HN -0.371 7.781 8.230 -0.130 0.000 0.440 241 S N 1.722 117.365 115.700 -0.096 0.000 2.473 241 S HA 0.268 4.704 4.470 -0.057 0.000 0.307 241 S C -1.423 173.154 174.600 -0.038 0.000 1.094 241 S CA -1.086 57.078 58.200 -0.059 0.000 1.070 241 S CB 2.172 65.344 63.200 -0.047 0.000 1.019 241 S HN 0.308 8.550 8.310 -0.114 0.000 0.480 242 L N 4.675 125.877 121.223 -0.036 0.000 2.483 242 L HA -0.146 4.335 4.340 0.011 -0.134 0.276 242 L C 0.300 177.171 176.870 0.001 0.000 1.213 242 L CA 0.625 55.455 54.840 -0.017 0.000 0.843 242 L CB 0.381 42.402 42.059 -0.064 0.000 1.107 242 L HN 0.344 8.545 8.230 -0.049 0.000 0.487 243 V N 3.289 123.223 119.914 0.033 0.000 2.455 243 V HA 0.025 4.159 4.120 0.022 0.000 0.273 243 V C -0.715 175.398 176.094 0.032 0.000 1.045 243 V CA 0.004 62.326 62.300 0.036 0.000 0.976 243 V CB -0.492 31.365 31.823 0.057 0.000 0.993 243 V HN -0.085 8.140 8.190 0.058 0.000 0.475 244 T N 1.870 116.434 114.554 0.017 0.000 2.916 244 T HA 0.483 4.973 4.350 0.019 -0.129 0.292 244 T C -0.989 173.719 174.700 0.014 0.000 1.064 244 T CA -2.651 59.456 62.100 0.012 0.000 1.011 244 T CB 3.503 72.369 68.868 -0.004 0.000 1.152 244 T HN -0.158 8.090 8.240 0.013 0.000 0.510 245 G N 0.000 108.808 108.800 0.013 0.000 5.446 245 G HA2 0.000 nan 3.960 nan 0.000 0.244 245 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 245 G CA 0.000 45.106 45.100 0.011 0.000 0.502 245 G HN 0.000 8.298 8.290 0.013 0.000 0.925