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 2h5c_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 0.007 0.000 0.220 15 N C 0.000 175.499 175.510 -0.018 0.000 1.280 15 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 15 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 16 I N 4.146 124.710 120.570 -0.010 0.000 2.297 16 I HA 0.157 4.274 4.170 -0.089 0.000 0.291 16 I C -2.537 173.550 176.117 -0.050 0.000 1.033 16 I CA -1.464 59.811 61.300 -0.041 0.000 1.253 16 I CB -1.198 36.818 38.000 0.026 0.000 1.396 16 I HN 0.656 8.871 8.210 0.008 0.000 0.476 17 V N 6.301 126.155 119.914 -0.099 0.000 2.588 17 V HA 0.300 4.497 4.120 -0.050 -0.107 0.304 17 V C 0.127 176.133 176.094 -0.147 0.000 1.042 17 V CA -2.056 60.193 62.300 -0.085 0.000 0.877 17 V CB 3.386 35.169 31.823 -0.067 0.000 0.996 17 V HN -0.008 8.101 8.190 -0.135 0.000 0.425 18 G N 4.361 113.075 108.800 -0.142 0.000 2.353 18 G HA2 -0.151 3.785 3.960 -0.318 0.000 0.239 18 G HA3 -0.151 3.690 3.960 -0.292 -0.057 0.239 18 G C -1.343 173.445 174.900 -0.185 0.000 1.295 18 G CA 0.812 45.765 45.100 -0.246 0.000 0.884 18 G HN 0.448 8.687 8.290 -0.084 0.000 0.537 32 E N 3.261 123.444 120.200 -0.029 0.000 2.383 32 E HA 0.163 4.672 4.350 -0.048 -0.188 0.264 32 E C -1.339 175.304 176.600 0.073 0.000 1.050 32 E CA -0.209 56.180 56.400 -0.020 0.000 0.896 32 E CB 0.970 30.645 29.700 -0.041 0.000 0.982 32 E HN 0.037 8.375 8.360 -0.036 0.000 0.424 33 Y N 0.833 121.094 120.300 -0.066 0.000 2.588 33 Y HA 0.748 5.396 4.550 -0.019 -0.109 0.343 33 Y C -2.277 173.623 175.900 -0.000 0.000 1.065 33 Y CA -2.630 55.459 58.100 -0.018 0.000 1.038 33 Y CB 3.144 41.625 38.460 0.035 0.000 1.297 33 Y HN 0.295 8.480 8.280 -0.159 0.000 0.467 34 S N -1.110 114.601 115.700 0.017 0.000 2.638 34 S HA 0.938 5.464 4.470 -0.201 -0.176 0.298 34 S C -0.453 174.171 174.600 0.039 0.000 1.111 34 S CA -2.486 55.672 58.200 -0.069 0.000 1.027 34 S CB 2.669 65.853 63.200 -0.026 0.000 1.064 34 S HN 0.370 8.769 8.310 0.147 0.000 0.525 35 I N 0.929 121.484 120.570 -0.025 0.000 2.410 35 I HA 0.567 4.968 4.170 0.089 -0.177 0.286 35 I C -0.245 175.874 176.117 0.004 0.000 1.009 35 I CA -1.069 60.247 61.300 0.027 0.000 1.111 35 I CB 1.276 39.277 38.000 0.002 0.000 1.262 35 I HN 0.044 8.209 8.210 -0.075 0.000 0.443 39 A N -0.629 122.177 122.820 -0.023 0.000 2.017 39 A HA 0.352 4.657 4.320 -0.025 0.000 0.194 39 A C -0.686 176.869 177.584 -0.048 0.000 1.985 39 A CA 0.596 52.616 52.037 -0.029 0.000 1.584 39 A CB 1.056 20.044 19.000 -0.021 0.000 1.244 39 A HN -0.296 7.729 8.150 -0.024 0.111 0.587 40 S N 0.280 115.944 115.700 -0.060 0.000 2.584 40 S HA -0.061 4.365 4.470 -0.075 0.000 0.270 40 S C -1.748 172.764 174.600 -0.147 0.000 1.346 40 S CA 0.678 58.825 58.200 -0.089 0.000 1.018 40 S CB 0.737 63.883 63.200 -0.089 0.000 0.899 40 S HN -0.021 8.259 8.310 -0.050 0.000 0.542 41 L N 0.468 121.589 121.223 -0.170 0.000 2.334 41 L HA 0.751 5.070 4.340 -0.310 -0.165 0.276 41 L C -0.747 175.930 176.870 -0.323 0.000 1.014 41 L CA -1.101 53.592 54.840 -0.245 0.000 0.815 41 L CB 3.421 45.384 42.059 -0.160 0.000 1.268 41 L HN -0.216 7.934 8.230 -0.134 0.000 0.428 42 C N 1.650 120.619 119.300 -0.552 0.000 3.336 42 C HA 0.658 4.952 4.460 -0.276 0.000 0.352 42 C C -1.599 173.178 174.990 -0.356 0.000 1.567 42 C CA -1.525 57.203 59.018 -0.485 0.000 1.328 42 C CB 3.387 30.793 27.740 -0.558 0.000 1.922 42 C HN 0.471 8.241 8.230 -0.767 0.000 0.439 43 S N -0.194 115.472 115.700 -0.057 0.000 3.831 43 S HA 0.924 5.622 4.470 0.038 -0.205 0.222 43 S C 0.074 174.776 174.600 0.170 0.000 1.036 43 S CA -0.354 57.877 58.200 0.052 0.000 1.519 43 S CB 2.188 65.376 63.200 -0.020 0.000 1.039 43 S HN 0.480 8.774 8.310 -0.027 0.000 0.690 44 G N -1.154 107.529 108.800 -0.194 0.000 2.467 44 G HA2 0.254 4.070 3.960 -0.447 0.000 0.178 44 G HA3 0.254 4.232 3.960 -0.119 -0.090 0.178 44 G C -2.707 171.713 174.900 -0.800 0.000 1.461 44 G CA 0.546 45.431 45.100 -0.358 0.000 0.675 44 G HN 0.229 8.486 8.290 -0.056 0.000 0.659 45 F N -1.521 118.496 119.950 0.111 0.000 2.619 45 F HA 0.295 4.850 4.527 0.048 0.000 0.308 45 F C -1.545 174.334 175.800 0.132 0.000 1.097 45 F CA -1.511 56.541 58.000 0.087 0.000 0.953 45 F CB 4.275 43.324 39.000 0.082 0.000 1.287 45 F HN -0.721 7.681 8.300 0.170 0.000 0.446 46 S N 2.820 118.685 115.700 0.274 0.000 2.549 46 S HA 0.158 4.927 4.470 0.244 -0.153 0.286 46 S C -0.613 174.103 174.600 0.193 0.000 1.314 46 S CA 1.983 60.313 58.200 0.218 0.000 1.062 46 S CB 0.416 63.702 63.200 0.143 0.000 0.865 46 S HN 0.690 9.145 8.310 0.242 0.000 0.498 47 V N -0.896 119.113 119.914 0.160 0.000 3.103 47 V HA 0.889 5.189 4.120 0.060 -0.144 0.311 47 V C -0.330 175.789 176.094 0.040 0.000 1.322 47 V CA -3.480 58.866 62.300 0.077 0.000 1.063 47 V CB 2.528 34.376 31.823 0.042 0.000 1.090 47 V HN 0.328 8.629 8.190 0.184 0.000 0.462 48 A N -0.888 121.943 122.820 0.018 0.000 2.214 48 A HA -0.241 4.091 4.320 0.021 0.000 0.221 48 A C 0.955 178.564 177.584 0.042 0.000 1.167 48 A CA 2.142 54.194 52.037 0.026 0.000 0.670 48 A CB -0.526 18.489 19.000 0.025 0.000 0.797 48 A HN 0.389 8.551 8.150 0.020 0.000 0.477 49 T N 0.805 115.395 114.554 0.059 0.000 2.832 49 T HA -0.058 4.347 4.350 0.091 0.000 0.296 49 T C -0.463 174.303 174.700 0.111 0.000 0.968 49 T CA -0.440 61.722 62.100 0.104 0.000 1.107 49 T CB 0.488 69.467 68.868 0.185 0.000 0.916 49 T HN -0.440 7.830 8.240 0.050 0.000 0.517 50 K N 5.306 125.776 120.400 0.117 0.000 2.144 50 K HA -0.079 4.303 4.320 0.103 0.000 0.270 50 K C -1.410 175.310 176.600 0.199 0.000 1.005 50 K CA 0.115 56.476 56.287 0.122 0.000 0.932 50 K CB 1.462 34.017 32.500 0.090 0.000 1.021 50 K HN 0.317 8.628 8.250 0.101 0.000 0.462 51 G N -0.353 108.572 108.800 0.208 0.000 2.649 51 G HA2 0.794 4.994 3.960 0.179 0.000 0.290 51 G HA3 0.794 5.017 3.960 0.460 0.013 0.290 51 G C -3.097 171.962 174.900 0.265 0.000 1.426 51 G CA -0.163 45.101 45.100 0.272 0.000 0.794 51 G HN 0.019 8.410 8.290 0.168 0.000 0.483 52 F N -4.448 115.599 119.950 0.161 0.000 2.588 52 F HA 0.990 5.758 4.527 0.127 -0.165 0.310 52 F C -1.998 173.894 175.800 0.153 0.000 1.082 52 F CA -2.546 55.516 58.000 0.103 0.000 0.929 52 F CB 3.842 42.833 39.000 -0.016 0.000 1.254 52 F HN 0.155 8.365 8.300 -0.150 0.000 0.455 53 V N -3.511 116.662 119.914 0.432 0.000 2.785 53 V HA 0.676 5.142 4.120 0.331 -0.147 0.300 53 V C -1.042 175.295 176.094 0.405 0.000 1.062 53 V CA -1.531 60.995 62.300 0.376 0.000 1.029 53 V CB 0.969 33.008 31.823 0.360 0.000 1.024 53 V HN 0.149 8.598 8.190 0.432 0.000 0.477 54 T N 1.059 115.801 114.554 0.314 0.000 2.653 54 T HA 0.354 5.023 4.350 0.251 -0.168 0.306 54 T C -2.092 172.726 174.700 0.197 0.000 1.426 54 T CA -2.107 60.158 62.100 0.276 0.000 1.008 54 T CB 1.442 70.541 68.868 0.386 0.000 1.692 54 T HN 0.112 8.521 8.240 0.283 0.000 0.483 55 A N -0.947 121.938 122.820 0.107 0.000 2.354 55 A HA 0.348 4.871 4.320 0.112 -0.136 0.269 55 A C 0.170 177.725 177.584 -0.049 0.000 1.109 55 A CA -0.951 51.094 52.037 0.012 0.000 0.800 55 A CB 1.000 19.890 19.000 -0.183 0.000 1.045 55 A HN 0.273 8.484 8.150 0.103 0.000 0.489 56 G N -0.036 108.791 108.800 0.046 0.000 2.432 56 G HA2 -0.272 3.767 3.960 0.087 0.000 0.219 56 G HA3 -0.272 3.872 3.960 0.221 -0.052 0.219 56 G C 1.089 175.926 174.900 -0.105 0.000 1.135 56 G CA 2.066 47.214 45.100 0.079 0.000 0.767 56 G HN 0.175 8.563 8.290 0.131 -0.019 0.550 57 H N -1.391 117.369 119.070 -0.516 0.000 2.559 57 H HA -0.022 4.008 4.556 -0.877 0.000 0.273 57 H C 0.263 175.367 175.328 -0.374 0.000 1.000 57 H CA 1.232 56.733 56.048 -0.913 0.000 1.195 57 H CB -1.333 27.386 29.762 -1.739 0.000 1.368 57 H HN -0.085 8.203 8.280 -0.440 -0.273 0.592 58 C N -0.153 118.858 119.300 -0.482 0.000 2.446 58 C HA -0.130 4.154 4.460 -0.294 0.000 0.279 58 C C 0.465 175.399 174.990 -0.092 0.000 1.366 58 C CA 1.107 59.961 59.018 -0.274 0.000 1.763 58 C CB -0.473 27.162 27.740 -0.176 0.000 1.929 58 C HN -0.691 7.174 8.230 -0.508 0.061 0.509 59 V N 0.452 120.343 119.914 -0.038 0.000 2.498 59 V HA -0.129 4.026 4.120 -0.128 -0.112 0.279 59 V C -1.243 174.802 176.094 -0.083 0.000 1.048 59 V CA -0.592 61.658 62.300 -0.083 0.000 0.967 59 V CB 0.093 31.878 31.823 -0.062 0.000 0.988 59 V HN -0.244 7.938 8.190 -0.012 0.000 0.473 60 N N -0.117 118.510 118.700 -0.122 0.000 2.984 60 N HA -0.471 4.188 4.740 -0.135 0.000 0.227 60 N C -1.448 174.010 175.510 -0.087 0.000 0.903 60 N CA 1.145 54.131 53.050 -0.107 0.000 0.995 60 N CB -0.979 37.464 38.487 -0.075 0.000 1.065 60 N HN 0.490 8.771 8.380 -0.165 0.000 0.585 61 A N -1.343 121.431 122.820 -0.076 0.000 2.483 61 A HA -0.100 4.293 4.320 -0.036 -0.095 0.238 61 A C -0.076 177.476 177.584 -0.053 0.000 1.070 61 A CA 0.379 52.388 52.037 -0.048 0.000 0.770 61 A CB 0.896 19.880 19.000 -0.027 0.000 1.008 61 A HN -0.590 7.436 8.150 -0.081 0.075 0.497 65 R N 1.073 121.675 120.500 0.170 0.000 2.686 65 R HA 0.987 5.558 4.340 0.091 -0.176 0.286 65 R C -1.413 174.973 176.300 0.143 0.000 0.969 65 R CA -0.823 55.347 56.100 0.116 0.000 0.898 65 R CB 3.671 34.012 30.300 0.068 0.000 1.183 65 R HN 0.088 8.492 8.270 0.223 0.000 0.456 66 I N -0.407 120.222 120.570 0.097 0.000 2.827 66 I HA 0.283 4.499 4.170 0.076 0.000 0.298 66 I C -0.529 175.610 176.117 0.037 0.000 1.235 66 I CA -1.062 60.281 61.300 0.073 0.000 1.021 66 I CB 4.618 42.655 38.000 0.061 0.000 1.259 66 I HN 0.154 8.411 8.210 0.079 0.000 0.427 82 A N -0.516 122.317 122.820 0.022 0.000 2.605 82 A HA 0.338 nan 4.320 nan 0.000 0.294 82 A C -1.984 175.617 177.584 0.029 0.000 1.062 82 A CA 0.190 52.240 52.037 0.021 0.000 0.682 82 A CB 2.661 21.671 19.000 0.018 0.000 1.278 82 A HN -0.414 7.643 8.150 0.028 0.110 0.410 83 V N 2.206 122.133 119.914 0.021 0.000 2.599 83 V HA -0.026 4.268 4.120 0.029 -0.156 0.300 83 V C 0.656 176.763 176.094 0.022 0.000 1.034 83 V CA 1.206 63.518 62.300 0.020 0.000 1.115 83 V CB -0.005 31.822 31.823 0.006 0.000 0.934 83 V HN 0.447 8.646 8.190 0.015 0.000 0.485 84 V N -1.267 118.665 119.914 0.030 0.000 3.635 84 V HA 0.380 4.515 4.120 0.026 0.000 0.266 84 V C -0.988 175.103 176.094 -0.005 0.000 1.316 84 V CA -1.163 61.155 62.300 0.031 0.000 1.060 84 V CB 1.889 33.757 31.823 0.075 0.000 0.820 84 V HN 0.553 8.766 8.190 0.038 0.000 0.447 88 A N 1.393 123.730 122.820 -0.806 0.000 1.827 88 A HA 0.395 4.362 4.320 -0.589 0.000 0.196 88 A C -2.288 174.957 177.584 -0.566 0.000 1.833 88 A CA 0.877 52.407 52.037 -0.844 0.000 1.363 88 A CB 2.594 20.611 19.000 -1.638 0.000 1.439 88 A HN 0.153 7.697 8.150 -1.009 0.000 0.391 89 A N -2.276 120.194 122.820 -0.584 0.000 2.599 89 A HA 0.473 4.702 4.320 -0.152 0.000 0.294 89 A C -3.320 174.152 177.584 -0.187 0.000 1.055 89 A CA 0.578 52.434 52.037 -0.302 0.000 0.683 89 A CB 2.104 20.907 19.000 -0.328 0.000 1.278 89 A HN -0.650 7.072 8.150 -0.713 0.000 0.412 90 R N -1.181 119.354 120.500 0.058 0.000 2.710 90 R HA 0.874 5.498 4.340 0.217 -0.155 0.270 90 R C -1.770 174.691 176.300 0.269 0.000 1.021 90 R CA -1.188 55.016 56.100 0.174 0.000 0.889 90 R CB 2.984 33.349 30.300 0.109 0.000 1.243 90 R HN 0.065 8.389 8.270 0.090 0.000 0.464 101 N N 0.940 119.685 118.700 0.075 0.000 2.671 101 N HA 0.106 4.920 4.740 0.124 0.000 0.303 101 N C -2.766 172.924 175.510 0.302 0.000 1.277 101 N CA -0.188 52.952 53.050 0.149 0.000 0.933 101 N CB 2.631 41.197 38.487 0.132 0.000 1.190 101 N HN -0.316 8.068 8.380 0.067 0.036 0.600 102 D N 0.123 120.725 120.400 0.336 0.000 2.586 102 D HA 0.429 5.549 4.640 0.598 -0.121 0.254 102 D C -1.925 174.560 176.300 0.309 0.000 1.248 102 D CA -0.678 53.596 54.000 0.457 0.000 0.843 102 D CB 0.746 41.866 40.800 0.534 0.000 1.332 102 D HN 0.009 8.845 8.370 0.261 -0.309 0.523 103 R N -0.004 120.676 120.500 0.300 0.000 2.707 103 R HA 0.769 5.394 4.340 0.263 -0.127 0.272 103 R C -2.817 173.665 176.300 0.303 0.000 1.011 103 R CA -1.891 54.385 56.100 0.292 0.000 0.893 103 R CB 4.313 34.800 30.300 0.312 0.000 1.233 103 R HN 0.108 8.575 8.270 0.330 0.000 0.464 104 A N -1.019 121.972 122.820 0.284 0.000 2.601 104 A HA 0.650 5.207 4.320 0.175 -0.132 0.291 104 A C -2.839 174.864 177.584 0.198 0.000 1.075 104 A CA -0.349 51.794 52.037 0.177 0.000 0.671 104 A CB 3.978 23.009 19.000 0.052 0.000 1.277 104 A HN 0.251 8.575 8.150 0.291 0.000 0.417 105 W N -3.974 117.173 121.300 -0.255 0.000 3.032 105 W HA 0.863 5.531 4.660 -0.226 -0.143 0.335 105 W C -2.858 173.423 176.519 -0.398 0.000 1.154 105 W CA -2.600 54.572 57.345 -0.287 0.000 1.204 105 W CB 2.826 32.143 29.460 -0.239 0.000 1.416 105 W HN 0.103 8.176 8.180 -0.178 0.000 0.521 106 V N 2.978 122.535 119.914 -0.596 0.000 2.370 106 V HA 0.278 4.061 4.120 -0.807 -0.148 0.279 106 V C -1.246 174.443 176.094 -0.675 0.000 1.029 106 V CA -1.522 60.260 62.300 -0.864 0.000 0.870 106 V CB 1.064 32.055 31.823 -1.388 0.000 0.984 106 V HN 0.516 8.400 8.190 -0.510 0.000 0.451 107 S N 8.614 123.846 115.700 -0.781 0.000 2.439 107 S HA 0.395 4.844 4.470 -0.239 -0.123 0.282 107 S C -0.523 173.927 174.600 -0.249 0.000 1.170 107 S CA -0.793 57.103 58.200 -0.507 0.000 1.054 107 S CB 0.218 63.003 63.200 -0.691 0.000 0.956 107 S HN 0.160 7.953 8.310 -0.862 0.000 0.490 108 L N 8.133 129.304 121.223 -0.086 0.000 2.344 108 L HA 0.722 5.176 4.340 -0.076 -0.160 0.272 108 L C 0.793 177.656 176.870 -0.011 0.000 1.035 108 L CA -1.463 53.352 54.840 -0.042 0.000 0.807 108 L CB 2.561 44.640 42.059 0.033 0.000 1.237 108 L HN 0.441 8.671 8.230 0.001 0.000 0.442 109 T N -2.047 112.502 114.554 -0.008 0.000 2.856 109 T HA 0.012 4.360 4.350 -0.004 0.000 0.306 109 T C 1.579 176.290 174.700 0.018 0.000 1.062 109 T CA -0.508 61.593 62.100 0.001 0.000 1.083 109 T CB 1.177 70.044 68.868 -0.001 0.000 0.984 109 T HN 0.034 8.267 8.240 -0.012 0.000 0.542 110 S N 1.348 117.059 115.700 0.018 0.000 2.474 110 S HA -0.209 4.279 4.470 0.030 0.000 0.235 110 S C 2.005 176.618 174.600 0.022 0.000 0.997 110 S CA 2.204 60.418 58.200 0.023 0.000 0.949 110 S CB -0.888 62.324 63.200 0.019 0.000 0.766 110 S HN 0.464 8.782 8.310 0.013 0.000 0.517 111 A N 0.994 123.825 122.820 0.018 0.000 2.168 111 A HA -0.025 4.305 4.320 0.016 0.000 0.215 111 A C 0.218 177.815 177.584 0.023 0.000 1.152 111 A CA 1.103 53.151 52.037 0.018 0.000 0.716 111 A CB -0.283 18.726 19.000 0.014 0.000 0.794 111 A HN -0.268 7.849 8.150 0.016 0.042 0.465 112 Q N -1.966 117.853 119.800 0.031 0.000 2.417 112 Q HA 0.008 4.369 4.340 0.034 0.000 0.241 112 Q C -0.604 175.420 176.000 0.039 0.000 1.008 112 Q CA -0.913 54.913 55.803 0.039 0.000 0.901 112 Q CB 0.724 29.497 28.738 0.058 0.000 1.259 112 Q HN -0.673 7.565 8.270 0.031 0.051 0.489 113 T N 4.337 118.913 114.554 0.036 0.000 2.821 113 T HA 0.170 4.539 4.350 0.031 0.000 0.307 113 T C -1.078 173.645 174.700 0.038 0.000 1.034 113 T CA -0.052 62.067 62.100 0.031 0.000 0.953 113 T CB 0.508 69.388 68.868 0.020 0.000 0.968 113 T HN 0.012 8.273 8.240 0.035 0.000 0.462 120 T N 2.031 116.594 114.554 0.015 0.000 2.795 120 T HA 0.321 4.689 4.350 0.029 0.000 0.282 120 T C -0.461 174.268 174.700 0.048 0.000 0.980 120 T CA -0.207 61.909 62.100 0.028 0.000 1.012 120 T CB 1.013 69.889 68.868 0.014 0.000 0.936 120 T HN 0.119 8.362 8.240 0.005 0.000 0.457 121 V N 8.082 128.034 119.914 0.064 0.000 2.427 121 V HA -0.194 4.088 4.120 0.058 -0.127 0.268 121 V C -0.359 175.744 176.094 0.015 0.000 1.046 121 V CA 0.820 63.153 62.300 0.055 0.000 0.970 121 V CB 0.146 32.023 31.823 0.090 0.000 1.001 121 V HN 0.716 8.946 8.190 0.067 0.000 0.476 122 R N 7.262 127.761 120.500 -0.002 0.000 2.373 122 R HA 0.250 4.588 4.340 -0.003 0.000 0.221 122 R C -0.212 176.073 176.300 -0.024 0.000 0.893 122 R CA -0.025 56.070 56.100 -0.008 0.000 1.049 122 R CB 1.878 32.179 30.300 0.001 0.000 1.119 122 R HN 0.843 9.004 8.270 -0.002 0.108 0.535 123 G N -2.206 106.565 108.800 -0.048 0.000 2.321 123 G HA2 0.020 3.944 3.960 -0.061 0.000 0.296 123 G HA3 0.020 4.030 3.960 -0.043 -0.076 0.296 123 G C -2.737 172.103 174.900 -0.099 0.000 1.287 123 G CA 0.516 45.579 45.100 -0.061 0.000 0.846 123 G HN -0.799 7.456 8.290 -0.059 0.000 0.508 124 S N -1.479 114.169 115.700 -0.085 0.000 2.902 124 S HA 0.546 5.090 4.470 -0.136 -0.155 0.250 124 S C -0.052 174.520 174.600 -0.047 0.000 1.046 124 S CA -1.018 57.122 58.200 -0.099 0.000 1.069 124 S CB 1.329 64.462 63.200 -0.111 0.000 0.967 124 S HN 0.174 8.447 8.310 -0.063 0.000 0.530 130 A N 2.836 125.709 122.820 0.089 0.000 2.322 130 A HA 0.258 4.617 4.320 0.065 0.000 0.269 130 A C -1.008 176.625 177.584 0.083 0.000 1.094 130 A CA 0.005 52.094 52.037 0.085 0.000 0.807 130 A CB 1.601 20.665 19.000 0.107 0.000 1.047 130 A HN 0.387 8.962 8.150 0.112 -0.358 0.487 131 A N 0.886 123.744 122.820 0.062 0.000 2.271 131 A HA 0.168 4.513 4.320 0.040 0.000 0.288 131 A C -0.044 177.573 177.584 0.054 0.000 1.094 131 A CA -1.147 50.918 52.037 0.047 0.000 0.828 131 A CB 0.834 19.855 19.000 0.033 0.000 1.091 131 A HN 0.154 8.338 8.150 0.058 0.000 0.493 132 V N 0.911 120.846 119.914 0.036 0.000 2.644 132 V HA -0.671 3.476 4.120 0.044 0.000 0.305 132 V C 1.387 177.505 176.094 0.040 0.000 1.053 132 V CA 2.492 64.813 62.300 0.034 0.000 1.186 132 V CB -0.305 31.526 31.823 0.013 0.000 0.895 132 V HN 0.247 8.451 8.190 0.024 0.000 0.490 133 G N 6.986 115.816 108.800 0.051 0.000 2.232 133 G HA2 -0.361 3.627 3.960 0.048 0.000 0.226 133 G HA3 -0.361 3.623 3.960 0.040 0.000 0.226 133 G C -0.781 174.154 174.900 0.059 0.000 0.996 133 G CA -0.446 44.683 45.100 0.049 0.000 0.626 133 G HN 0.446 8.770 8.290 0.058 0.000 0.509 134 A N 1.947 124.810 122.820 0.071 0.000 2.407 134 A HA 0.049 4.407 4.320 0.063 0.000 0.248 134 A C -0.993 176.646 177.584 0.091 0.000 1.082 134 A CA -0.178 51.905 52.037 0.077 0.000 0.785 134 A CB 1.090 20.142 19.000 0.086 0.000 1.020 134 A HN -0.399 7.725 8.150 0.074 0.071 0.489 135 A N 1.499 124.364 122.820 0.076 0.000 2.445 135 A HA 0.407 4.945 4.320 0.076 -0.173 0.242 135 A C -0.585 177.053 177.584 0.090 0.000 1.075 135 A CA -0.087 51.994 52.037 0.073 0.000 0.777 135 A CB 0.687 19.717 19.000 0.051 0.000 1.013 135 A HN 0.293 8.481 8.150 0.064 0.000 0.493 136 V N -0.552 119.414 119.914 0.086 0.000 3.120 136 V HA 0.298 4.459 4.120 0.067 0.000 0.303 136 V C -2.681 173.374 176.094 -0.064 0.000 1.238 136 V CA -0.956 61.395 62.300 0.085 0.000 1.008 136 V CB 3.954 35.926 31.823 0.248 0.000 1.064 136 V HN 0.020 8.254 8.190 0.072 0.000 0.434 137 C N 3.338 122.520 119.300 -0.197 0.000 2.913 137 C HA 0.986 5.239 4.460 -0.575 -0.138 0.322 137 C C -1.571 172.979 174.990 -0.732 0.000 1.292 137 C CA -2.591 56.101 59.018 -0.543 0.000 1.649 137 C CB 3.801 31.120 27.740 -0.701 0.000 2.139 137 C HN 0.592 8.757 8.230 -0.108 0.000 0.475 138 R N -3.478 116.426 120.500 -0.993 0.000 2.774 138 R HA 0.963 5.012 4.340 -0.783 -0.179 0.272 138 R C -1.920 174.014 176.300 -0.610 0.000 1.000 138 R CA -1.414 54.095 56.100 -0.985 0.000 0.906 138 R CB 3.456 32.696 30.300 -1.767 0.000 1.227 138 R HN 0.957 8.616 8.270 -1.018 0.000 0.468 139 S N 0.025 115.521 115.700 -0.340 0.000 2.547 139 S HA 0.645 5.253 4.470 -0.073 -0.182 0.281 139 S C -1.590 172.940 174.600 -0.117 0.000 1.118 139 S CA -1.648 56.484 58.200 -0.114 0.000 0.947 139 S CB 2.189 65.410 63.200 0.035 0.000 1.053 139 S HN 0.218 8.311 8.310 -0.363 0.000 0.482 140 G N 2.862 111.616 108.800 -0.077 0.000 2.576 140 G HA2 0.463 4.509 3.960 -0.064 0.000 0.290 140 G HA3 0.463 4.481 3.960 -0.058 -0.093 0.290 140 G C -1.555 173.317 174.900 -0.047 0.000 1.442 140 G CA 0.205 45.267 45.100 -0.062 0.000 0.792 140 G HN -0.411 7.844 8.290 -0.058 0.000 0.491 141 R N -1.066 119.406 120.500 -0.047 0.000 2.235 141 R HA -0.125 4.191 4.340 -0.042 0.000 0.213 141 R C 0.550 176.828 176.300 -0.037 0.000 1.059 141 R CA 2.312 58.386 56.100 -0.044 0.000 0.997 141 R CB -0.001 30.265 30.300 -0.056 0.000 0.884 141 R HN 0.206 8.446 8.270 -0.049 0.000 0.462 142 T N -0.255 114.279 114.554 -0.034 0.000 2.988 142 T HA 0.019 4.353 4.350 -0.026 0.000 0.240 142 T C 0.641 175.327 174.700 -0.023 0.000 1.014 142 T CA 1.176 63.260 62.100 -0.026 0.000 1.155 142 T CB 0.674 69.530 68.868 -0.020 0.000 0.872 142 T HN -0.101 8.342 8.240 -0.035 -0.224 0.440 157 Y N 3.281 123.520 120.300 -0.102 0.000 2.367 157 Y HA 0.503 5.194 4.550 -0.160 -0.236 0.342 157 Y C -1.211 174.614 175.900 -0.125 0.000 0.979 157 Y CA -0.459 57.565 58.100 -0.126 0.000 1.161 157 Y CB 1.032 39.432 38.460 -0.100 0.000 1.155 157 Y HN 0.027 8.389 8.280 0.138 0.000 0.503 158 Q N 6.104 125.622 119.800 -0.470 0.000 2.397 158 Q HA 0.317 4.523 4.340 -0.224 0.000 0.275 158 Q C -2.064 173.636 176.000 -0.500 0.000 1.090 158 Q CA -1.776 53.812 55.803 -0.359 0.000 0.809 158 Q CB 4.360 32.941 28.738 -0.261 0.000 1.362 158 Q HN 0.678 8.557 8.270 -0.651 0.000 0.431 159 C N -0.883 118.235 119.300 -0.303 0.000 2.779 159 C HA 1.018 5.419 4.460 -0.343 -0.147 0.314 159 C C -0.024 174.894 174.990 -0.120 0.000 1.231 159 C CA -1.033 57.831 59.018 -0.255 0.000 1.652 159 C CB 4.214 31.854 27.740 -0.166 0.000 2.198 159 C HN 0.532 8.639 8.230 -0.205 0.000 0.483 160 G N 2.388 111.152 108.800 -0.059 0.000 2.529 160 G HA2 0.439 4.408 3.960 0.015 0.000 0.238 160 G HA3 0.439 4.615 3.960 0.042 -0.191 0.238 160 G C -2.503 172.440 174.900 0.072 0.000 1.207 160 G CA 0.907 46.020 45.100 0.022 0.000 0.928 160 G HN 0.754 9.002 8.290 -0.070 0.000 0.495 161 T N 1.774 116.397 114.554 0.116 0.000 2.907 161 T HA 0.735 5.330 4.350 0.122 -0.171 0.292 161 T C -0.857 173.952 174.700 0.182 0.000 1.043 161 T CA -0.483 61.693 62.100 0.127 0.000 1.003 161 T CB 3.030 71.949 68.868 0.085 0.000 1.084 161 T HN 0.190 8.846 8.240 0.119 -0.345 0.483 162 I N 3.632 124.309 120.570 0.179 0.000 2.452 162 I HA 0.024 4.441 4.170 0.200 -0.127 0.287 162 I C 1.099 177.270 176.117 0.089 0.000 1.079 162 I CA 0.627 62.026 61.300 0.165 0.000 1.387 162 I CB 0.046 38.147 38.000 0.168 0.000 1.404 162 I HN 0.517 8.824 8.210 0.162 0.000 0.522 163 T N 5.675 120.265 114.554 0.059 0.000 2.990 163 T HA 0.133 4.504 4.350 0.036 0.000 0.249 163 T C -0.408 174.291 174.700 -0.002 0.000 1.039 163 T CA -0.630 61.488 62.100 0.031 0.000 1.036 163 T CB 1.209 70.100 68.868 0.038 0.000 0.994 163 T HN 0.820 9.096 8.240 0.060 0.000 0.489 164 A N 0.669 123.468 122.820 -0.034 0.000 2.608 164 A HA 0.236 4.530 4.320 -0.043 0.000 0.292 164 A C -2.750 174.768 177.584 -0.109 0.000 1.066 164 A CA 0.054 52.057 52.037 -0.058 0.000 0.676 164 A CB 2.293 21.259 19.000 -0.056 0.000 1.277 164 A HN -0.701 7.423 8.150 -0.043 0.000 0.413 165 K N -0.789 119.549 120.400 -0.104 0.000 2.350 165 K HA 0.262 4.463 4.320 -0.199 0.000 0.241 165 K C -0.698 175.830 176.600 -0.119 0.000 0.994 165 K CA -1.662 54.542 56.287 -0.138 0.000 0.839 165 K CB 2.273 34.709 32.500 -0.108 0.000 1.244 165 K HN 0.149 8.353 8.250 -0.078 0.000 0.443 166 N N -1.156 117.465 118.700 -0.132 0.000 2.758 166 N HA -0.364 4.313 4.740 -0.105 0.000 0.248 166 N C -0.637 174.812 175.510 -0.102 0.000 1.076 166 N CA 0.817 53.805 53.050 -0.103 0.000 0.696 166 N CB -0.794 37.649 38.487 -0.074 0.000 0.979 166 N HN 0.395 8.680 8.380 -0.159 0.000 0.550 167 V N -1.293 118.546 119.914 -0.126 0.000 2.509 167 V HA 0.125 4.186 4.120 -0.099 0.000 0.284 167 V C -0.277 175.744 176.094 -0.121 0.000 1.047 167 V CA -0.463 61.767 62.300 -0.117 0.000 0.952 167 V CB 1.011 32.758 31.823 -0.127 0.000 0.988 167 V HN 0.039 8.137 8.190 -0.153 0.000 0.469 168 T N 8.362 122.846 114.554 -0.116 0.000 2.799 168 T HA 0.522 4.983 4.350 -0.141 -0.196 0.286 168 T C -1.055 173.531 174.700 -0.190 0.000 0.973 168 T CA -0.250 61.766 62.100 -0.139 0.000 1.035 168 T CB 1.262 70.062 68.868 -0.113 0.000 0.932 168 T HN 0.223 8.401 8.240 -0.103 0.000 0.469 169 A N 6.874 129.511 122.820 -0.306 0.000 2.305 169 A HA 0.338 4.442 4.320 -0.360 0.000 0.322 169 A C -1.638 175.634 177.584 -0.518 0.000 1.187 169 A CA -1.825 49.906 52.037 -0.511 0.000 0.825 169 A CB 1.992 20.376 19.000 -1.027 0.000 1.164 169 A HN 0.664 8.636 8.150 -0.297 0.000 0.498 170 N N 4.052 122.543 118.700 -0.348 0.000 2.949 170 N HA 0.220 4.849 4.740 -0.184 0.000 0.243 170 N C -0.972 174.490 175.510 -0.081 0.000 1.113 170 N CA -0.565 52.373 53.050 -0.188 0.000 0.980 170 N CB -0.325 38.105 38.487 -0.095 0.000 1.256 170 N HN 0.303 8.512 8.380 -0.284 0.000 0.508 174 E N 0.200 120.478 120.200 0.131 0.000 2.435 174 E HA -0.049 4.332 4.350 0.052 0.000 0.195 174 E C 0.006 176.579 176.600 -0.045 0.000 1.029 174 E CA -0.040 56.391 56.400 0.052 0.000 0.865 174 E CB 0.190 29.942 29.700 0.087 0.000 0.833 174 E HN 0.239 8.700 8.360 0.207 0.024 0.510 175 G N -2.522 106.263 108.800 -0.025 0.000 2.368 175 G HA2 -0.180 3.752 3.960 -0.047 0.000 0.302 175 G HA3 -0.180 3.711 3.960 -0.116 0.000 0.302 175 G C -2.451 172.405 174.900 -0.072 0.000 1.329 175 G CA -0.833 44.225 45.100 -0.071 0.000 0.935 175 G HN -0.854 7.307 8.290 0.050 0.158 0.590 176 A N -0.980 121.782 122.820 -0.096 0.000 2.407 176 A HA 0.566 4.996 4.320 -0.160 -0.206 0.248 176 A C -0.582 176.929 177.584 -0.122 0.000 1.082 176 A CA -0.159 51.803 52.037 -0.124 0.000 0.785 176 A CB 1.328 20.267 19.000 -0.102 0.000 1.020 176 A HN 0.104 8.203 8.150 -0.086 0.000 0.489 177 V N 2.268 122.095 119.914 -0.145 0.000 2.444 177 V HA 0.219 4.484 4.120 -0.026 -0.161 0.294 177 V C -1.105 174.938 176.094 -0.085 0.000 1.022 177 V CA -1.130 61.139 62.300 -0.052 0.000 0.850 177 V CB 1.898 33.795 31.823 0.123 0.000 0.992 177 V HN 0.380 8.424 8.190 -0.243 0.000 0.426 178 R N 6.112 126.582 120.500 -0.050 0.000 2.674 178 R HA 0.241 4.531 4.340 -0.083 0.000 0.266 178 R C 0.350 176.619 176.300 -0.051 0.000 1.016 178 R CA -1.757 54.306 56.100 -0.061 0.000 1.062 178 R CB 1.914 32.182 30.300 -0.052 0.000 1.142 178 R HN 0.197 8.450 8.270 -0.028 0.000 0.517 179 G N -1.207 107.551 108.800 -0.071 0.000 2.143 179 G HA2 -0.369 3.771 3.960 -0.079 0.000 0.249 179 G HA3 -0.369 3.557 3.960 -0.055 0.000 0.249 179 G C -0.526 174.306 174.900 -0.114 0.000 0.981 179 G CA 0.159 45.214 45.100 -0.075 0.000 0.665 179 G HN 0.421 8.664 8.290 -0.078 0.000 0.528 180 L N -0.987 120.152 121.223 -0.140 0.000 2.418 180 L HA 0.157 4.461 4.340 -0.219 -0.095 0.265 180 L C -0.134 176.521 176.870 -0.357 0.000 1.143 180 L CA -0.336 54.371 54.840 -0.221 0.000 0.809 180 L CB 0.658 42.620 42.059 -0.162 0.000 1.124 180 L HN -0.539 7.581 8.230 -0.123 0.036 0.456 181 T N 3.650 117.795 114.554 -0.682 0.000 2.837 181 T HA 0.198 4.336 4.350 -0.524 -0.103 0.285 181 T C -1.668 172.555 174.700 -0.795 0.000 0.984 181 T CA 0.593 62.181 62.100 -0.853 0.000 1.049 181 T CB 1.103 69.150 68.868 -1.369 0.000 0.947 181 T HN 0.366 8.118 8.240 -0.813 0.000 0.472 182 Q N 7.337 126.889 119.800 -0.414 0.000 2.271 182 Q HA 0.577 4.952 4.340 -0.219 -0.166 0.258 182 Q C -1.128 174.830 176.000 -0.069 0.000 0.936 182 Q CA -1.580 54.098 55.803 -0.209 0.000 0.909 182 Q CB 3.287 31.962 28.738 -0.106 0.000 1.253 182 Q HN 0.494 8.565 8.270 -0.333 0.000 0.440 183 G N 3.069 111.915 108.800 0.077 0.000 2.816 183 G HA2 0.702 4.930 3.960 0.218 0.000 0.288 183 G HA3 0.702 4.967 3.960 0.508 0.000 0.288 183 G C -2.393 172.676 174.900 0.282 0.000 1.334 183 G CA -1.554 43.719 45.100 0.288 0.000 0.978 183 G HN 0.850 9.171 8.290 0.051 0.000 0.493 184 N N -3.978 114.871 118.700 0.248 0.000 2.238 184 N HA 0.196 5.036 4.740 0.167 0.000 0.235 184 N C -0.189 175.398 175.510 0.128 0.000 1.209 184 N CA -2.156 50.993 53.050 0.164 0.000 0.879 184 N CB 0.545 39.093 38.487 0.102 0.000 1.136 184 N HN -0.185 8.347 8.380 0.253 0.000 0.517 190 M N -2.456 117.162 119.600 0.030 0.000 2.949 190 M HA 0.652 5.226 4.480 -0.009 -0.099 0.270 190 M C -2.071 174.254 176.300 0.041 0.000 1.221 190 M CA -0.262 55.058 55.300 0.034 0.000 0.818 190 M CB 3.458 36.123 32.600 0.107 0.000 1.635 190 M HN 0.642 9.250 8.290 0.046 -0.291 0.492 191 G N -3.546 105.275 108.800 0.035 0.000 2.690 191 G HA2 0.605 4.673 3.960 0.036 0.000 0.293 191 G HA3 0.605 4.574 3.960 0.016 0.000 0.293 191 G C -1.931 172.986 174.900 0.029 0.000 1.399 191 G CA -0.579 44.538 45.100 0.029 0.000 0.890 191 G HN 0.200 8.829 8.290 0.030 -0.321 0.485 192 R N 1.240 121.753 120.500 0.021 0.000 2.538 192 R HA -0.283 4.074 4.340 0.027 0.000 0.282 192 R C 0.749 177.049 176.300 -0.000 0.000 1.009 192 R CA 1.652 57.760 56.100 0.014 0.000 1.063 192 R CB 0.041 30.342 30.300 0.002 0.000 0.945 192 R HN 0.099 8.381 8.270 0.019 0.000 0.414 193 G N 5.086 113.883 108.800 -0.005 0.000 2.238 193 G HA2 -0.381 3.692 3.960 -0.058 0.000 0.217 193 G HA3 -0.381 3.553 3.960 -0.044 0.000 0.217 193 G C 0.770 175.651 174.900 -0.033 0.000 0.996 193 G CA 0.685 45.763 45.100 -0.037 0.000 0.632 193 G HN 0.851 9.148 8.290 0.012 0.000 0.503 194 D N 1.274 121.675 120.400 0.002 0.000 2.348 194 D HA -0.020 4.613 4.640 -0.012 0.000 0.216 194 D C 0.373 176.704 176.300 0.052 0.000 0.970 194 D CA 1.383 55.392 54.000 0.014 0.000 0.889 194 D CB -0.000 40.815 40.800 0.025 0.000 0.912 194 D HN -0.085 7.968 8.370 0.013 0.325 0.524 195 S N -1.756 113.982 115.700 0.063 0.000 2.558 195 S HA -0.499 4.188 4.470 0.157 -0.122 0.291 195 S C 0.943 175.557 174.600 0.022 0.000 1.306 195 S CA 3.242 61.489 58.200 0.079 0.000 1.056 195 S CB 0.107 63.346 63.200 0.065 0.000 0.836 195 S HN -0.412 7.877 8.310 0.054 0.054 0.504 196 G N 4.171 113.013 108.800 0.070 0.000 2.253 196 G HA2 -0.448 3.661 3.960 0.118 0.000 0.251 196 G HA3 -0.448 3.682 3.960 0.124 -0.096 0.251 196 G C -0.102 174.857 174.900 0.099 0.000 0.998 196 G CA 0.204 45.367 45.100 0.106 0.000 0.621 196 G HN 0.750 8.997 8.290 0.111 0.110 0.524 197 G N 0.043 108.886 108.800 0.072 0.000 2.572 197 G HA2 0.096 4.141 3.960 -0.091 0.000 0.261 197 G HA3 0.096 4.196 3.960 -0.037 -0.162 0.261 197 G C -0.999 173.882 174.900 -0.032 0.000 1.197 197 G CA -1.173 43.911 45.100 -0.027 0.000 0.870 197 G HN -0.337 7.924 8.290 0.094 0.086 0.548 198 S N 1.709 117.256 115.700 -0.255 0.000 2.549 198 S HA -0.219 3.912 4.470 -0.564 0.000 0.286 198 S C -0.690 173.878 174.600 -0.053 0.000 1.314 198 S CA 1.652 59.634 58.200 -0.364 0.000 1.062 198 S CB 0.471 63.364 63.200 -0.511 0.000 0.865 198 S HN 0.038 8.174 8.310 -0.290 0.000 0.498 199 W N 3.356 124.612 121.300 -0.073 0.000 2.475 199 W HA 0.612 5.352 4.660 -0.180 -0.188 0.317 199 W C -0.667 175.845 176.519 -0.011 0.000 1.046 199 W CA -0.566 56.663 57.345 -0.192 0.000 1.215 199 W CB 1.906 30.957 29.460 -0.681 0.000 1.335 199 W HN 0.295 8.730 8.180 0.425 0.000 0.471 200 I N 1.487 122.140 120.570 0.138 0.000 3.747 200 I HA 0.591 5.015 4.170 0.154 -0.162 0.292 200 I C -1.311 174.861 176.117 0.093 0.000 1.173 200 I CA -2.053 59.343 61.300 0.161 0.000 1.233 200 I CB 2.964 41.117 38.000 0.256 0.000 1.254 200 I HN 0.800 9.019 8.210 0.014 0.000 0.419 201 S N 0.538 116.290 115.700 0.087 0.000 2.492 201 S HA 0.089 4.638 4.470 0.131 0.000 0.218 201 S C 1.099 175.738 174.600 0.065 0.000 1.016 201 S CA 1.716 59.973 58.200 0.095 0.000 0.916 201 S CB 0.403 63.652 63.200 0.082 0.000 0.791 201 S HN -0.164 8.191 8.310 0.075 0.000 0.513 208 Q N 2.534 122.346 119.800 0.020 0.000 2.349 208 Q HA 0.216 4.697 4.340 -0.037 -0.164 0.254 208 Q C -1.016 174.967 176.000 -0.029 0.000 0.980 208 Q CA -2.274 53.522 55.803 -0.013 0.000 0.924 208 Q CB 0.163 28.903 28.738 0.004 0.000 1.209 208 Q HN -0.424 7.867 8.270 0.035 0.000 0.445 209 A N 7.171 129.905 122.820 -0.144 0.000 2.454 209 A HA -0.060 4.189 4.320 -0.119 0.000 0.260 209 A C -0.433 177.051 177.584 -0.167 0.000 1.106 209 A CA 0.361 52.213 52.037 -0.308 0.000 0.780 209 A CB 0.590 18.997 19.000 -0.989 0.000 1.044 209 A HN 0.629 8.675 8.150 -0.173 0.000 0.498 210 Q N 2.940 122.728 119.800 -0.020 0.000 2.390 210 Q HA 0.152 4.522 4.340 0.050 0.000 0.216 210 Q C 0.467 176.507 176.000 0.066 0.000 0.916 210 Q CA 0.132 55.937 55.803 0.004 0.000 0.911 210 Q CB 2.331 30.994 28.738 -0.125 0.000 1.035 210 Q HN 0.516 8.830 8.270 0.074 0.000 0.541 211 G N -4.510 104.359 108.800 0.116 0.000 2.317 211 G HA2 0.168 4.372 3.960 0.315 0.000 0.293 211 G HA3 0.168 4.417 3.960 0.310 -0.104 0.293 211 G C -3.358 171.747 174.900 0.341 0.000 1.287 211 G CA 0.683 45.936 45.100 0.255 0.000 0.850 211 G HN -0.701 7.730 8.290 0.235 0.000 0.515 212 V N -4.875 115.231 119.914 0.321 0.000 2.735 212 V HA 0.917 5.422 4.120 0.327 -0.188 0.310 212 V C -1.625 174.654 176.094 0.309 0.000 1.061 212 V CA -3.837 58.649 62.300 0.311 0.000 0.913 212 V CB 3.628 35.611 31.823 0.266 0.000 1.005 212 V HN 0.307 8.696 8.190 0.332 0.000 0.428 213 M N 4.945 124.785 119.600 0.400 0.000 2.269 213 M HA -0.155 4.632 4.480 0.512 0.000 0.350 213 M C -0.707 175.777 176.300 0.307 0.000 1.429 213 M CA 0.719 56.288 55.300 0.448 0.000 1.063 213 M CB -0.174 32.702 32.600 0.459 0.000 1.841 213 M HN 0.221 8.746 8.290 0.392 0.000 0.455 214 S N 7.534 123.414 115.700 0.299 0.000 2.620 214 S HA 0.304 4.984 4.470 0.350 0.000 0.234 214 S C -0.189 174.581 174.600 0.284 0.000 1.064 214 S CA 0.085 58.480 58.200 0.325 0.000 0.920 214 S CB 1.901 65.305 63.200 0.340 0.000 0.826 214 S HN 0.546 9.025 8.310 0.282 0.000 0.557 215 G N -2.236 106.738 108.800 0.289 0.000 2.430 215 G HA2 0.225 4.271 3.960 0.143 0.000 0.300 215 G HA3 0.225 4.356 3.960 0.284 0.000 0.300 215 G C -2.909 172.140 174.900 0.249 0.000 1.330 215 G CA 0.003 45.245 45.100 0.237 0.000 0.813 215 G HN -0.586 7.878 8.290 0.290 0.000 0.487 216 G N -1.841 107.089 108.800 0.216 0.000 2.320 216 G HA2 0.041 4.147 3.960 0.158 0.000 0.296 216 G HA3 0.041 4.137 3.960 0.169 -0.035 0.296 216 G C -1.352 173.625 174.900 0.129 0.000 1.306 216 G CA -0.109 45.092 45.100 0.168 0.000 0.836 216 G HN -0.537 7.878 8.290 0.208 0.000 0.517 217 N N 1.203 119.962 118.700 0.100 0.000 3.245 217 N HA 0.072 4.858 4.740 0.076 0.000 0.296 217 N C 0.567 176.115 175.510 0.064 0.000 1.254 217 N CA -1.219 51.875 53.050 0.074 0.000 1.190 217 N CB -1.735 36.786 38.487 0.057 0.000 1.460 217 N HN -0.037 8.403 8.380 0.101 0.000 0.538 218 V N -1.197 118.756 119.914 0.064 0.000 3.681 218 V HA -0.160 3.990 4.120 0.049 0.000 0.298 218 V C 0.532 176.648 176.094 0.037 0.000 1.097 218 V CA 0.523 62.852 62.300 0.049 0.000 1.125 218 V CB 0.242 32.091 31.823 0.043 0.000 1.140 218 V HN -0.538 7.632 8.190 0.073 0.064 0.476 219 N N -0.973 117.738 118.700 0.019 0.000 2.328 219 N HA -0.366 4.737 4.740 0.031 -0.345 0.221 219 N C 0.980 176.507 175.510 0.030 0.000 1.193 219 N CA 1.237 54.302 53.050 0.024 0.000 0.810 219 N CB 0.142 38.638 38.487 0.015 0.000 0.834 219 N HN -0.015 8.376 8.380 0.017 0.000 0.343 220 C N -5.851 113.460 119.300 0.019 0.000 5.944 220 C HA -0.238 4.227 4.460 0.008 0.000 0.297 220 C C 1.609 176.605 174.990 0.010 0.000 2.149 220 C CA 0.654 59.678 59.018 0.010 0.000 1.918 220 C CB -2.216 25.525 27.740 0.002 0.000 2.980 220 C HN 0.285 8.526 8.230 0.018 0.000 0.429 221 G N 0.756 109.564 108.800 0.013 0.000 3.678 221 G HA2 0.262 4.228 3.960 0.009 0.000 0.287 221 G HA3 0.262 4.228 3.960 0.010 0.000 0.287 221 G C 0.507 175.415 174.900 0.013 0.000 1.280 221 G CA -0.438 44.669 45.100 0.011 0.000 1.118 221 G HN 0.084 8.383 8.290 0.015 0.000 0.563 222 S N 2.400 118.118 115.700 0.030 0.000 2.429 222 S HA -0.454 4.035 4.470 0.030 0.000 0.279 222 S C 2.009 176.625 174.600 0.028 0.000 1.375 222 S CA 1.975 60.192 58.200 0.028 0.000 1.469 222 S CB -1.136 62.077 63.200 0.021 0.000 1.926 222 S HN 0.376 8.702 8.310 0.026 0.000 0.772 223 Q N -0.449 119.368 119.800 0.029 0.000 2.319 223 Q HA 0.167 4.522 4.340 0.025 0.000 0.202 223 Q C -0.919 175.103 176.000 0.036 0.000 0.896 223 Q CA -0.588 55.232 55.803 0.028 0.000 0.942 223 Q CB 0.213 28.966 28.738 0.024 0.000 1.083 223 Q HN 0.586 8.873 8.270 0.029 0.000 0.510 224 R N 0.091 120.619 120.500 0.047 0.000 2.410 224 R HA -0.030 4.479 4.340 0.060 -0.133 0.288 224 R C -0.108 176.234 176.300 0.071 0.000 1.051 224 R CA -0.149 55.989 56.100 0.063 0.000 1.021 224 R CB 1.143 31.489 30.300 0.076 0.000 1.032 224 R HN -0.706 7.423 8.270 0.046 0.168 0.481 225 S N 4.081 119.826 115.700 0.076 0.000 2.733 225 S HA 0.398 4.913 4.470 0.075 0.000 0.307 225 S C -1.397 173.272 174.600 0.115 0.000 1.127 225 S CA -0.781 57.464 58.200 0.075 0.000 1.097 225 S CB 1.556 64.780 63.200 0.040 0.000 1.003 225 S HN 0.515 9.233 8.310 0.075 -0.363 0.477 226 S N 6.110 121.909 115.700 0.166 0.000 2.530 226 S HA 0.568 5.183 4.470 0.241 0.000 0.322 226 S C -1.529 173.167 174.600 0.160 0.000 1.085 226 S CA -0.552 57.809 58.200 0.269 0.000 1.096 226 S CB 1.682 65.160 63.200 0.463 0.000 0.988 226 S HN 0.235 8.642 8.310 0.161 0.000 0.466 227 L N 5.148 126.434 121.223 0.105 0.000 2.322 227 L HA 0.933 5.346 4.340 -0.220 -0.205 0.281 227 L C -1.186 175.639 176.870 -0.076 0.000 1.014 227 L CA -1.355 53.443 54.840 -0.072 0.000 0.815 227 L CB 2.145 44.203 42.059 -0.001 0.000 1.247 227 L HN 0.771 9.113 8.230 0.187 0.000 0.421 228 F N -0.022 119.666 119.950 -0.436 0.000 2.546 228 F HA 0.754 5.235 4.527 -0.240 -0.098 0.320 228 F C -2.195 173.491 175.800 -0.191 0.000 1.076 228 F CA -3.373 54.364 58.000 -0.439 0.000 0.928 228 F CB 3.563 41.913 39.000 -1.083 0.000 1.189 228 F HN 0.908 8.805 8.300 -0.672 0.000 0.465 229 E N 0.935 121.251 120.200 0.193 0.000 2.259 229 E HA 0.269 4.663 4.350 0.074 0.000 0.281 229 E C -0.089 176.680 176.600 0.283 0.000 1.037 229 E CA -1.909 54.594 56.400 0.172 0.000 0.854 229 E CB 1.898 31.724 29.700 0.210 0.000 1.051 229 E HN 0.112 8.617 8.360 0.242 0.000 0.409 230 R N 5.530 126.136 120.500 0.176 0.000 2.640 230 R HA -0.223 4.488 4.340 0.377 -0.146 0.270 230 R C 0.918 177.333 176.300 0.192 0.000 1.024 230 R CA 1.135 57.368 56.100 0.222 0.000 1.085 230 R CB 0.236 30.591 30.300 0.093 0.000 0.963 230 R HN 0.575 8.884 8.270 0.066 0.000 0.426 231 L N 3.776 125.110 121.223 0.185 0.000 2.072 231 L HA -0.166 4.280 4.340 0.176 0.000 0.205 231 L C 1.311 178.222 176.870 0.069 0.000 1.079 231 L CA 2.517 57.435 54.840 0.130 0.000 0.752 231 L CB 0.305 42.395 42.059 0.051 0.000 0.906 231 L HN 0.067 8.420 8.230 0.205 0.000 0.436 232 Q N -1.521 118.305 119.800 0.045 0.000 2.045 232 Q HA -0.287 4.051 4.340 -0.004 0.000 0.206 232 Q C -0.820 175.180 176.000 0.001 0.000 0.991 232 Q CA 5.572 61.382 55.803 0.011 0.000 0.851 232 Q CB -2.222 26.520 28.738 0.007 0.000 0.911 232 Q HN 0.538 8.843 8.270 0.059 0.000 0.418 233 P HA -0.037 4.360 4.420 -0.039 0.000 0.220 233 P C 1.404 178.678 177.300 -0.043 0.000 1.148 233 P CA 2.546 65.633 63.100 -0.022 0.000 0.803 233 P CB -0.265 31.429 31.700 -0.010 0.000 0.782 234 I N -1.457 119.125 120.570 0.021 0.000 2.202 234 I HA -0.450 3.722 4.170 0.004 0.000 0.242 234 I C 1.961 178.090 176.117 0.020 0.000 1.091 234 I CA 3.747 65.082 61.300 0.058 0.000 1.368 234 I CB -0.488 37.627 38.000 0.191 0.000 1.058 234 I HN -0.952 7.253 8.210 0.054 0.037 0.410 235 L N -1.728 119.503 121.223 0.013 0.000 2.012 235 L HA -0.488 3.840 4.340 -0.019 0.000 0.210 235 L C 2.459 179.291 176.870 -0.064 0.000 1.073 235 L CA 3.574 58.400 54.840 -0.024 0.000 0.748 235 L CB -0.574 41.467 42.059 -0.030 0.000 0.891 235 L HN -0.223 8.022 8.230 0.025 0.000 0.431 236 S N -2.155 113.501 115.700 -0.072 0.000 2.387 236 S HA -0.300 4.126 4.470 -0.073 0.000 0.226 236 S C 2.594 177.113 174.600 -0.134 0.000 1.026 236 S CA 2.668 60.817 58.200 -0.084 0.000 0.972 236 S CB -0.200 62.960 63.200 -0.066 0.000 0.814 236 S HN -0.170 8.104 8.310 -0.059 0.000 0.477 237 Q N 4.488 124.151 119.800 -0.228 0.000 2.047 237 Q HA -0.365 3.774 4.340 -0.335 0.000 0.211 237 Q C 1.720 177.476 176.000 -0.406 0.000 1.005 237 Q CA 2.809 58.336 55.803 -0.460 0.000 0.866 237 Q CB -0.092 28.151 28.738 -0.826 0.000 0.938 237 Q HN -0.291 7.853 8.270 -0.211 0.000 0.414 238 Y N -5.492 114.764 120.300 -0.073 0.000 2.507 238 Y HA 0.021 4.536 4.550 -0.059 0.000 0.254 238 Y C -0.219 175.533 175.900 -0.248 0.000 1.171 238 Y CA -1.486 56.518 58.100 -0.159 0.000 1.238 238 Y CB 1.224 39.491 38.460 -0.322 0.000 1.148 238 Y HN -0.701 7.435 8.280 -0.205 0.020 0.525 239 G N -0.818 107.940 108.800 -0.070 0.000 2.221 239 G HA2 -0.496 3.419 3.960 -0.074 0.000 0.265 239 G HA3 -0.496 3.418 3.960 -0.076 0.000 0.265 239 G C -0.963 173.848 174.900 -0.148 0.000 1.041 239 G CA 0.516 45.560 45.100 -0.092 0.000 0.807 239 G HN -0.355 7.779 8.290 -0.074 0.112 0.502 240 L N -2.164 118.957 121.223 -0.169 0.000 2.343 240 L HA 0.461 4.830 4.340 -0.249 -0.178 0.275 240 L C -0.221 176.583 176.870 -0.110 0.000 1.056 240 L CA -1.059 53.661 54.840 -0.200 0.000 0.804 240 L CB 1.308 43.228 42.059 -0.232 0.000 1.203 240 L HN -0.344 7.804 8.230 -0.135 0.000 0.440 241 S N 2.194 117.839 115.700 -0.092 0.000 2.454 241 S HA 0.267 4.704 4.470 -0.055 0.000 0.306 241 S C -1.427 173.151 174.600 -0.037 0.000 1.100 241 S CA -0.962 57.204 58.200 -0.057 0.000 1.087 241 S CB 1.893 65.066 63.200 -0.045 0.000 1.019 241 S HN 0.324 8.569 8.310 -0.109 0.000 0.480 242 L N 4.770 125.971 121.223 -0.035 0.000 2.461 242 L HA -0.116 4.358 4.340 0.008 -0.130 0.272 242 L C 0.177 177.045 176.870 -0.003 0.000 1.197 242 L CA 0.498 55.325 54.840 -0.020 0.000 0.836 242 L CB 0.505 42.524 42.059 -0.067 0.000 1.105 242 L HN 0.393 8.595 8.230 -0.048 0.000 0.477 243 V N 2.806 122.737 119.914 0.029 0.000 2.406 243 V HA 0.075 4.207 4.120 0.020 0.000 0.272 243 V C -0.875 175.236 176.094 0.028 0.000 1.043 243 V CA -0.114 62.206 62.300 0.033 0.000 0.915 243 V CB -0.609 31.248 31.823 0.056 0.000 0.988 243 V HN -0.138 8.084 8.190 0.054 0.000 0.466 244 T N 1.379 115.941 114.554 0.013 0.000 2.916 244 T HA 0.616 5.119 4.350 0.014 -0.145 0.292 244 T C -0.992 173.714 174.700 0.011 0.000 1.064 244 T CA -3.013 59.092 62.100 0.008 0.000 1.011 244 T CB 3.255 72.118 68.868 -0.009 0.000 1.152 244 T HN -0.173 8.073 8.240 0.010 0.000 0.510 245 G N 0.000 108.806 108.800 0.011 0.000 5.446 245 G HA2 0.000 nan 3.960 nan 0.000 0.244 245 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 245 G CA 0.000 45.105 45.100 0.009 0.000 0.502 245 G HN 0.000 8.296 8.290 0.011 0.000 0.925