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 1ssx_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 53.048 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 4.248 124.812 120.570 -0.010 0.000 2.297 16 I HA 0.151 4.269 4.170 -0.088 0.000 0.291 16 I C -2.532 173.555 176.117 -0.050 0.000 1.033 16 I CA -1.456 59.820 61.300 -0.040 0.000 1.253 16 I CB -1.236 36.779 38.000 0.026 0.000 1.396 16 I HN 0.650 8.865 8.210 0.008 0.000 0.476 17 V N 6.325 126.180 119.914 -0.098 0.000 2.588 17 V HA 0.297 4.493 4.120 -0.050 -0.107 0.304 17 V C 0.115 176.121 176.094 -0.145 0.000 1.042 17 V CA -2.062 60.188 62.300 -0.084 0.000 0.877 17 V CB 3.397 35.180 31.823 -0.067 0.000 0.996 17 V HN 0.004 8.114 8.190 -0.134 0.000 0.425 18 G N 4.338 113.054 108.800 -0.140 0.000 2.353 18 G HA2 -0.153 3.783 3.960 -0.314 0.000 0.239 18 G HA3 -0.153 3.691 3.960 -0.288 -0.057 0.239 18 G C -1.348 173.442 174.900 -0.184 0.000 1.295 18 G CA 0.823 45.778 45.100 -0.243 0.000 0.884 18 G HN 0.424 8.664 8.290 -0.083 0.000 0.537 32 E N 3.249 123.431 120.200 -0.030 0.000 2.373 32 E HA 0.153 4.659 4.350 -0.052 -0.187 0.267 32 E C -1.325 175.316 176.600 0.070 0.000 1.032 32 E CA -0.190 56.197 56.400 -0.022 0.000 0.889 32 E CB 0.920 30.594 29.700 -0.043 0.000 0.984 32 E HN 0.043 8.381 8.360 -0.037 0.000 0.425 33 Y N 0.964 121.225 120.300 -0.065 0.000 2.588 33 Y HA 0.734 5.380 4.550 -0.019 -0.107 0.343 33 Y C -2.264 173.636 175.900 -0.000 0.000 1.065 33 Y CA -2.597 55.492 58.100 -0.018 0.000 1.038 33 Y CB 3.024 41.504 38.460 0.033 0.000 1.297 33 Y HN 0.253 8.430 8.280 -0.173 0.000 0.467 34 S N -1.007 114.706 115.700 0.021 0.000 2.638 34 S HA 0.926 5.452 4.470 -0.194 -0.173 0.298 34 S C -0.501 174.127 174.600 0.045 0.000 1.111 34 S CA -2.475 55.686 58.200 -0.064 0.000 1.027 34 S CB 2.732 65.918 63.200 -0.023 0.000 1.064 34 S HN 0.349 8.748 8.310 0.149 0.000 0.525 35 I N 0.892 121.450 120.570 -0.020 0.000 2.410 35 I HA 0.552 4.951 4.170 0.091 -0.174 0.286 35 I C -0.275 175.846 176.117 0.006 0.000 1.009 35 I CA -1.097 60.221 61.300 0.030 0.000 1.111 35 I CB 1.308 39.313 38.000 0.007 0.000 1.262 35 I HN 0.066 8.234 8.210 -0.070 0.000 0.443 39 A N -0.413 122.394 122.820 -0.021 0.000 2.017 39 A HA 0.330 4.636 4.320 -0.024 0.000 0.194 39 A C -0.524 177.033 177.584 -0.046 0.000 1.985 39 A CA 0.496 52.517 52.037 -0.027 0.000 1.584 39 A CB 1.252 20.240 19.000 -0.020 0.000 1.244 39 A HN -0.200 7.820 8.150 -0.022 0.117 0.587 40 S N 0.514 116.180 115.700 -0.057 0.000 2.584 40 S HA 0.075 4.502 4.470 -0.073 0.000 0.270 40 S C -1.338 173.177 174.600 -0.143 0.000 1.346 40 S CA 1.042 59.191 58.200 -0.086 0.000 1.018 40 S CB 0.638 63.787 63.200 -0.085 0.000 0.899 40 S HN 0.110 8.391 8.310 -0.048 0.000 0.542 41 L N -0.238 120.885 121.223 -0.167 0.000 2.346 41 L HA 0.660 4.992 4.340 -0.311 -0.178 0.274 41 L C -0.304 176.372 176.870 -0.322 0.000 1.007 41 L CA -1.301 53.390 54.840 -0.249 0.000 0.818 41 L CB 2.539 44.500 42.059 -0.162 0.000 1.284 41 L HN 0.146 8.297 8.230 -0.131 0.000 0.424 42 C N 0.558 119.522 119.300 -0.560 0.000 3.321 42 C HA 0.654 5.099 4.460 -0.257 -0.139 0.363 42 C C -1.191 173.580 174.990 -0.364 0.000 1.705 42 C CA -1.048 57.702 59.018 -0.447 0.000 1.298 42 C CB 4.044 31.518 27.740 -0.443 0.000 2.086 42 C HN 0.514 8.285 8.230 -0.766 0.000 0.438 43 S N -0.359 115.302 115.700 -0.064 0.000 4.225 43 S HA 0.873 5.566 4.470 0.031 -0.205 0.215 43 S C 0.207 174.905 174.600 0.164 0.000 1.051 43 S CA -0.258 57.969 58.200 0.045 0.000 1.729 43 S CB 2.201 65.387 63.200 -0.023 0.000 0.892 43 S HN 0.518 8.809 8.310 -0.033 0.000 0.720 44 G N -1.257 107.429 108.800 -0.190 0.000 2.467 44 G HA2 0.252 4.070 3.960 -0.440 0.000 0.178 44 G HA3 0.252 4.235 3.960 -0.116 -0.092 0.178 44 G C -2.693 171.730 174.900 -0.795 0.000 1.461 44 G CA 0.527 45.416 45.100 -0.352 0.000 0.675 44 G HN 0.202 8.462 8.290 -0.051 0.000 0.659 45 F N -1.482 118.535 119.950 0.112 0.000 2.619 45 F HA 0.299 4.855 4.527 0.049 0.000 0.308 45 F C -1.544 174.335 175.800 0.132 0.000 1.097 45 F CA -1.532 56.521 58.000 0.088 0.000 0.953 45 F CB 4.259 43.309 39.000 0.083 0.000 1.287 45 F HN -0.726 7.675 8.300 0.168 0.000 0.446 46 S N 2.831 118.694 115.700 0.272 0.000 2.537 46 S HA 0.168 4.935 4.470 0.243 -0.152 0.286 46 S C -0.642 174.073 174.600 0.192 0.000 1.299 46 S CA 1.841 60.172 58.200 0.217 0.000 1.067 46 S CB 0.434 63.720 63.200 0.143 0.000 0.864 46 S HN 0.689 9.144 8.310 0.241 0.000 0.494 47 V N -0.821 119.189 119.914 0.159 0.000 3.103 47 V HA 0.890 5.190 4.120 0.059 -0.145 0.311 47 V C -0.320 175.799 176.094 0.041 0.000 1.322 47 V CA -3.539 58.807 62.300 0.077 0.000 1.063 47 V CB 2.450 34.297 31.823 0.041 0.000 1.090 47 V HN 0.302 8.602 8.190 0.184 0.000 0.462 48 A N -0.874 121.957 122.820 0.019 0.000 2.214 48 A HA -0.248 4.085 4.320 0.021 0.000 0.221 48 A C 0.967 178.576 177.584 0.042 0.000 1.167 48 A CA 2.152 54.205 52.037 0.026 0.000 0.670 48 A CB -0.537 18.478 19.000 0.025 0.000 0.797 48 A HN 0.380 8.542 8.150 0.020 0.000 0.477 49 T N 0.736 115.326 114.554 0.059 0.000 2.832 49 T HA -0.063 4.342 4.350 0.091 0.000 0.296 49 T C -0.526 174.240 174.700 0.111 0.000 0.968 49 T CA -0.321 61.842 62.100 0.104 0.000 1.107 49 T CB 0.472 69.450 68.868 0.183 0.000 0.916 49 T HN -0.448 7.823 8.240 0.051 0.000 0.517 50 K N 5.511 125.981 120.400 0.116 0.000 2.144 50 K HA -0.074 4.308 4.320 0.103 0.000 0.270 50 K C -1.424 175.295 176.600 0.197 0.000 1.005 50 K CA 0.113 56.473 56.287 0.121 0.000 0.932 50 K CB 1.443 33.997 32.500 0.089 0.000 1.021 50 K HN 0.319 8.629 8.250 0.100 0.000 0.462 51 G N -0.383 108.541 108.800 0.207 0.000 2.649 51 G HA2 0.790 4.993 3.960 0.179 0.000 0.290 51 G HA3 0.790 5.011 3.960 0.460 0.015 0.290 51 G C -3.095 171.965 174.900 0.267 0.000 1.426 51 G CA -0.115 45.149 45.100 0.273 0.000 0.794 51 G HN -0.019 8.372 8.290 0.168 0.000 0.483 52 F N -4.440 115.607 119.950 0.163 0.000 2.588 52 F HA 0.983 5.751 4.527 0.128 -0.164 0.310 52 F C -2.007 173.886 175.800 0.154 0.000 1.082 52 F CA -2.505 55.557 58.000 0.104 0.000 0.929 52 F CB 3.845 42.836 39.000 -0.015 0.000 1.254 52 F HN 0.145 8.363 8.300 -0.136 0.000 0.455 53 V N -3.501 116.671 119.914 0.431 0.000 2.785 53 V HA 0.680 5.144 4.120 0.330 -0.146 0.300 53 V C -1.049 175.288 176.094 0.405 0.000 1.062 53 V CA -1.542 60.983 62.300 0.375 0.000 1.029 53 V CB 1.001 33.038 31.823 0.358 0.000 1.024 53 V HN 0.141 8.590 8.190 0.432 0.000 0.477 54 T N 0.970 115.711 114.554 0.313 0.000 2.653 54 T HA 0.352 5.019 4.350 0.249 -0.167 0.306 54 T C -2.106 172.710 174.700 0.193 0.000 1.426 54 T CA -2.084 60.180 62.100 0.274 0.000 1.008 54 T CB 1.443 70.544 68.868 0.388 0.000 1.692 54 T HN 0.097 8.506 8.240 0.282 0.000 0.483 55 A N -0.878 122.003 122.820 0.102 0.000 2.354 55 A HA 0.332 4.715 4.320 0.104 0.000 0.269 55 A C 0.239 177.788 177.584 -0.058 0.000 1.109 55 A CA -0.856 51.182 52.037 0.002 0.000 0.800 55 A CB 0.960 19.841 19.000 -0.197 0.000 1.045 55 A HN 0.282 8.491 8.150 0.098 0.000 0.489 56 G N 0.185 109.009 108.800 0.040 0.000 2.432 56 G HA2 -0.269 3.772 3.960 0.085 0.000 0.219 56 G HA3 -0.269 3.869 3.960 0.216 -0.049 0.219 56 G C 1.186 176.019 174.900 -0.111 0.000 1.135 56 G CA 2.141 47.286 45.100 0.074 0.000 0.767 56 G HN 0.161 8.544 8.290 0.126 -0.017 0.550 57 H N -1.111 117.648 119.070 -0.517 0.000 2.559 57 H HA 0.027 4.057 4.556 -0.876 0.000 0.273 57 H C 0.446 175.550 175.328 -0.374 0.000 1.000 57 H CA 1.371 56.876 56.048 -0.905 0.000 1.195 57 H CB -1.188 27.552 29.762 -1.704 0.000 1.368 57 H HN -0.084 8.209 8.280 -0.454 -0.285 0.592 58 C N -0.244 118.767 119.300 -0.481 0.000 2.450 58 C HA -0.074 4.213 4.460 -0.287 0.000 0.279 58 C C 0.664 175.600 174.990 -0.090 0.000 1.335 58 C CA 0.796 59.652 59.018 -0.269 0.000 1.749 58 C CB -0.161 27.471 27.740 -0.180 0.000 1.963 58 C HN -0.784 7.076 8.230 -0.516 0.060 0.501 59 V N -0.029 119.862 119.914 -0.039 0.000 2.498 59 V HA -0.086 4.070 4.120 -0.128 -0.113 0.279 59 V C -0.235 175.810 176.094 -0.082 0.000 1.048 59 V CA 0.288 62.539 62.300 -0.083 0.000 0.967 59 V CB 0.565 32.351 31.823 -0.062 0.000 0.988 59 V HN -0.271 7.911 8.190 -0.013 0.000 0.473 60 N N 1.565 120.192 118.700 -0.121 0.000 2.984 60 N HA -0.397 4.263 4.740 -0.134 0.000 0.227 60 N C -1.341 174.117 175.510 -0.085 0.000 0.903 60 N CA 1.011 53.997 53.050 -0.106 0.000 0.995 60 N CB -1.299 37.144 38.487 -0.073 0.000 1.065 60 N HN 0.633 8.915 8.380 -0.164 0.000 0.585 61 A N -1.261 121.514 122.820 -0.076 0.000 2.483 61 A HA -0.099 4.292 4.320 -0.036 -0.092 0.238 61 A C -0.123 177.429 177.584 -0.053 0.000 1.070 61 A CA 0.350 52.358 52.037 -0.048 0.000 0.770 61 A CB 0.850 19.833 19.000 -0.027 0.000 1.008 61 A HN -0.606 7.419 8.150 -0.081 0.077 0.497 65 R N 0.934 121.535 120.500 0.169 0.000 2.686 65 R HA 0.936 5.508 4.340 0.090 -0.178 0.286 65 R C -1.455 174.930 176.300 0.143 0.000 0.969 65 R CA -0.834 55.335 56.100 0.115 0.000 0.898 65 R CB 3.916 34.257 30.300 0.068 0.000 1.183 65 R HN 0.079 8.483 8.270 0.223 0.000 0.456 66 I N 0.485 121.112 120.570 0.096 0.000 2.533 66 I HA 0.298 4.517 4.170 0.082 0.000 0.290 66 I C -0.301 175.840 176.117 0.040 0.000 1.056 66 I CA -1.149 60.195 61.300 0.074 0.000 1.057 66 I CB 3.128 41.164 38.000 0.061 0.000 1.240 66 I HN 0.094 8.351 8.210 0.078 0.000 0.423 82 A N 1.254 124.087 122.820 0.022 0.000 2.365 82 A HA 0.475 4.804 4.320 0.016 0.000 0.318 82 A C -1.218 176.383 177.584 0.028 0.000 1.091 82 A CA -0.854 51.196 52.037 0.020 0.000 0.763 82 A CB 2.136 21.147 19.000 0.017 0.000 1.248 82 A HN -0.518 7.589 8.150 0.026 0.059 0.442 83 V N 3.177 123.103 119.914 0.021 0.000 2.599 83 V HA -0.056 4.236 4.120 0.029 -0.154 0.300 83 V C 0.755 176.861 176.094 0.021 0.000 1.034 83 V CA 1.263 63.575 62.300 0.020 0.000 1.115 83 V CB -0.525 31.301 31.823 0.005 0.000 0.934 83 V HN 0.455 8.654 8.190 0.015 0.000 0.485 84 V N -1.367 118.565 119.914 0.029 0.000 3.635 84 V HA 0.355 4.490 4.120 0.025 0.000 0.266 84 V C -0.966 175.124 176.094 -0.006 0.000 1.316 84 V CA -0.997 61.321 62.300 0.030 0.000 1.060 84 V CB 1.787 33.654 31.823 0.074 0.000 0.820 84 V HN 0.560 8.772 8.190 0.037 0.000 0.447 88 A N 1.502 123.841 122.820 -0.801 0.000 1.996 88 A HA 0.404 4.376 4.320 -0.580 0.000 0.185 88 A C -2.284 174.965 177.584 -0.560 0.000 1.803 88 A CA 0.817 52.355 52.037 -0.832 0.000 1.335 88 A CB 2.606 20.644 19.000 -1.603 0.000 1.486 88 A HN 0.163 7.709 8.150 -1.007 0.000 0.408 89 A N -2.285 120.186 122.820 -0.581 0.000 2.599 89 A HA 0.491 4.722 4.320 -0.149 0.000 0.294 89 A C -3.339 174.134 177.584 -0.185 0.000 1.055 89 A CA 0.517 52.374 52.037 -0.300 0.000 0.683 89 A CB 2.207 21.009 19.000 -0.329 0.000 1.278 89 A HN -0.644 7.079 8.150 -0.712 0.000 0.412 90 R N -1.019 119.516 120.500 0.059 0.000 2.692 90 R HA 0.869 5.485 4.340 0.234 -0.136 0.269 90 R C -2.001 174.458 176.300 0.266 0.000 1.030 90 R CA -0.923 55.286 56.100 0.180 0.000 0.882 90 R CB 3.358 33.724 30.300 0.110 0.000 1.250 90 R HN 0.038 8.365 8.270 0.095 0.000 0.465 101 N N 0.927 119.674 118.700 0.077 0.000 2.725 101 N HA 0.108 4.922 4.740 0.124 0.000 0.312 101 N C -2.770 172.922 175.510 0.302 0.000 1.295 101 N CA -0.182 52.958 53.050 0.149 0.000 0.914 101 N CB 2.672 41.238 38.487 0.131 0.000 1.177 101 N HN -0.318 8.068 8.380 0.069 0.035 0.601 102 D N 0.129 120.730 120.400 0.334 0.000 2.472 102 D HA 0.431 5.545 4.640 0.586 -0.122 0.248 102 D C -1.925 174.559 176.300 0.306 0.000 1.271 102 D CA -0.684 53.586 54.000 0.450 0.000 0.888 102 D CB 0.753 41.870 40.800 0.527 0.000 1.337 102 D HN -0.003 8.830 8.370 0.259 -0.308 0.526 103 R N 0.062 120.740 120.500 0.296 0.000 2.707 103 R HA 0.763 5.384 4.340 0.260 -0.125 0.272 103 R C -2.830 173.649 176.300 0.299 0.000 1.011 103 R CA -1.883 54.391 56.100 0.290 0.000 0.893 103 R CB 4.314 34.799 30.300 0.308 0.000 1.233 103 R HN 0.085 8.550 8.270 0.325 0.000 0.464 104 A N -1.006 121.983 122.820 0.282 0.000 2.601 104 A HA 0.637 5.193 4.320 0.176 -0.131 0.291 104 A C -2.849 174.854 177.584 0.197 0.000 1.075 104 A CA -0.339 51.803 52.037 0.176 0.000 0.671 104 A CB 3.966 22.997 19.000 0.051 0.000 1.277 104 A HN 0.218 8.541 8.150 0.289 0.000 0.417 105 W N -4.019 117.128 121.300 -0.255 0.000 3.032 105 W HA 0.856 5.522 4.660 -0.226 -0.142 0.335 105 W C -2.868 173.413 176.519 -0.397 0.000 1.154 105 W CA -2.667 54.505 57.345 -0.288 0.000 1.204 105 W CB 2.861 32.175 29.460 -0.243 0.000 1.416 105 W HN 0.094 8.169 8.180 -0.175 0.000 0.521 106 V N 3.910 123.465 119.914 -0.597 0.000 2.350 106 V HA 0.344 4.124 4.120 -0.808 -0.145 0.276 106 V C -0.489 175.199 176.094 -0.676 0.000 1.028 106 V CA -1.844 59.938 62.300 -0.864 0.000 0.860 106 V CB 1.133 32.131 31.823 -1.375 0.000 0.990 106 V HN 0.462 8.351 8.190 -0.502 0.000 0.453 107 S N 8.059 123.290 115.700 -0.782 0.000 2.474 107 S HA 0.485 5.044 4.470 -0.117 -0.160 0.276 107 S C -0.185 174.280 174.600 -0.224 0.000 1.227 107 S CA -0.985 56.967 58.200 -0.414 0.000 1.050 107 S CB 0.200 63.097 63.200 -0.506 0.000 0.939 107 S HN 0.424 8.163 8.310 -0.952 0.000 0.490 108 L N 5.050 126.221 121.223 -0.087 0.000 2.360 108 L HA 0.698 5.152 4.340 -0.076 -0.159 0.271 108 L C 1.187 178.050 176.870 -0.012 0.000 1.057 108 L CA -1.321 53.494 54.840 -0.042 0.000 0.803 108 L CB 1.963 44.040 42.059 0.031 0.000 1.207 108 L HN 0.293 8.521 8.230 -0.004 0.000 0.445 109 T N -2.061 112.488 114.554 -0.009 0.000 2.856 109 T HA -0.023 4.325 4.350 -0.004 0.000 0.306 109 T C 1.365 176.076 174.700 0.018 0.000 1.062 109 T CA -0.495 61.605 62.100 0.001 0.000 1.083 109 T CB 0.991 69.858 68.868 -0.002 0.000 0.984 109 T HN 0.030 8.263 8.240 -0.012 0.000 0.542 110 S N 2.532 118.242 115.700 0.017 0.000 2.419 110 S HA -0.248 4.239 4.470 0.028 0.000 0.233 110 S C 2.000 176.614 174.600 0.022 0.000 1.016 110 S CA 2.825 61.038 58.200 0.022 0.000 0.974 110 S CB -0.666 62.544 63.200 0.018 0.000 0.786 110 S HN 0.493 8.810 8.310 0.012 0.000 0.492 111 A N -0.380 122.451 122.820 0.018 0.000 2.168 111 A HA 0.005 4.334 4.320 0.016 0.000 0.215 111 A C 0.524 178.122 177.584 0.022 0.000 1.152 111 A CA 0.759 52.806 52.037 0.017 0.000 0.716 111 A CB -0.315 18.693 19.000 0.013 0.000 0.794 111 A HN -0.342 7.779 8.150 0.015 0.038 0.465 112 Q N -2.119 117.699 119.800 0.030 0.000 2.394 112 Q HA -0.073 4.288 4.340 0.034 0.000 0.248 112 Q C -0.473 175.549 176.000 0.038 0.000 0.992 112 Q CA -0.732 55.094 55.803 0.038 0.000 0.888 112 Q CB 0.782 29.554 28.738 0.057 0.000 1.257 112 Q HN -0.709 7.534 8.270 0.030 0.046 0.462 113 T N 4.523 119.099 114.554 0.035 0.000 2.821 113 T HA 0.177 4.546 4.350 0.031 0.000 0.307 113 T C -1.092 173.631 174.700 0.038 0.000 1.034 113 T CA -0.053 62.066 62.100 0.031 0.000 0.953 113 T CB 0.488 69.368 68.868 0.020 0.000 0.968 113 T HN -0.004 8.257 8.240 0.034 0.000 0.462 120 T N 2.043 116.606 114.554 0.015 0.000 2.795 120 T HA 0.326 4.694 4.350 0.029 0.000 0.282 120 T C -0.325 174.403 174.700 0.048 0.000 0.980 120 T CA -0.192 61.925 62.100 0.027 0.000 1.012 120 T CB 0.984 69.861 68.868 0.014 0.000 0.936 120 T HN 0.126 8.370 8.240 0.005 0.000 0.457 121 V N 8.206 128.157 119.914 0.062 0.000 2.427 121 V HA -0.173 4.106 4.120 0.056 -0.126 0.268 121 V C -0.426 175.677 176.094 0.015 0.000 1.046 121 V CA 0.752 63.084 62.300 0.054 0.000 0.970 121 V CB 0.141 32.017 31.823 0.088 0.000 1.001 121 V HN 0.712 8.941 8.190 0.065 0.000 0.476 122 R N 6.552 127.052 120.500 -0.001 0.000 2.373 122 R HA 0.234 4.572 4.340 -0.003 0.000 0.221 122 R C -0.153 176.132 176.300 -0.024 0.000 0.893 122 R CA -0.264 55.832 56.100 -0.007 0.000 1.049 122 R CB 1.793 32.093 30.300 0.001 0.000 1.119 122 R HN 0.716 8.878 8.270 -0.002 0.107 0.535 123 G N -2.759 106.012 108.800 -0.048 0.000 2.325 123 G HA2 0.072 3.996 3.960 -0.060 0.000 0.295 123 G HA3 0.072 4.079 3.960 -0.042 -0.072 0.295 123 G C -2.999 171.842 174.900 -0.098 0.000 1.274 123 G CA 0.365 45.429 45.100 -0.060 0.000 0.857 123 G HN -0.807 7.449 8.290 -0.057 0.000 0.499 124 S N -1.469 114.180 115.700 -0.084 0.000 2.902 124 S HA 0.544 5.089 4.470 -0.132 -0.155 0.250 124 S C -0.047 174.525 174.600 -0.046 0.000 1.046 124 S CA -1.008 57.133 58.200 -0.098 0.000 1.069 124 S CB 1.288 64.421 63.200 -0.111 0.000 0.967 124 S HN 0.169 8.442 8.310 -0.062 0.000 0.530 130 A N 2.911 125.785 122.820 0.089 0.000 2.322 130 A HA 0.258 4.616 4.320 0.065 0.000 0.269 130 A C -1.016 176.618 177.584 0.082 0.000 1.094 130 A CA 0.015 52.104 52.037 0.086 0.000 0.807 130 A CB 1.580 20.645 19.000 0.107 0.000 1.047 130 A HN 0.370 8.938 8.150 0.112 -0.351 0.487 131 A N 0.938 123.796 122.820 0.062 0.000 2.287 131 A HA 0.144 4.489 4.320 0.040 0.000 0.273 131 A C -0.200 177.416 177.584 0.054 0.000 1.091 131 A CA -1.139 50.927 52.037 0.047 0.000 0.817 131 A CB 0.969 19.989 19.000 0.033 0.000 1.069 131 A HN 0.170 8.354 8.150 0.057 0.000 0.492 132 V N 0.768 120.703 119.914 0.036 0.000 2.644 132 V HA -0.592 3.554 4.120 0.044 0.000 0.305 132 V C 1.607 177.725 176.094 0.040 0.000 1.053 132 V CA 2.456 64.776 62.300 0.034 0.000 1.186 132 V CB -1.087 30.744 31.823 0.013 0.000 0.895 132 V HN 0.177 8.381 8.190 0.024 0.000 0.490 133 G N 7.813 116.643 108.800 0.050 0.000 2.232 133 G HA2 -0.361 3.627 3.960 0.047 0.000 0.226 133 G HA3 -0.361 3.623 3.960 0.039 0.000 0.226 133 G C -0.913 174.022 174.900 0.058 0.000 0.996 133 G CA -0.323 44.806 45.100 0.048 0.000 0.626 133 G HN 0.519 8.843 8.290 0.057 0.000 0.509 134 A N 2.050 124.913 122.820 0.071 0.000 2.445 134 A HA 0.034 4.392 4.320 0.062 0.000 0.242 134 A C -0.977 176.661 177.584 0.090 0.000 1.075 134 A CA -0.054 52.028 52.037 0.076 0.000 0.777 134 A CB 1.045 20.097 19.000 0.086 0.000 1.013 134 A HN -0.410 7.712 8.150 0.073 0.072 0.493 135 A N 1.437 124.302 122.820 0.075 0.000 2.445 135 A HA 0.416 4.952 4.320 0.076 -0.170 0.242 135 A C -0.594 177.044 177.584 0.090 0.000 1.075 135 A CA -0.151 51.929 52.037 0.073 0.000 0.777 135 A CB 0.726 19.756 19.000 0.050 0.000 1.013 135 A HN 0.287 8.475 8.150 0.064 0.000 0.493 136 V N -0.821 119.145 119.914 0.086 0.000 3.147 136 V HA 0.272 4.432 4.120 0.066 0.000 0.299 136 V C -2.786 173.270 176.094 -0.064 0.000 1.302 136 V CA -0.833 61.517 62.300 0.084 0.000 1.015 136 V CB 3.849 35.820 31.823 0.246 0.000 1.086 136 V HN -0.011 8.222 8.190 0.072 0.000 0.437 137 c N 3.909 122.391 118.600 -0.196 0.000 2.771 137 c HA 0.917 5.285 4.570 -0.563 -0.136 0.333 137 c C -1.630 172.020 174.090 -0.733 0.000 1.267 137 c CA -1.910 54.097 56.329 -0.537 0.000 1.721 137 c CB 4.043 46.112 42.510 -0.734 0.000 2.222 137 c HN 0.532 8.697 8.230 -0.108 0.000 0.485 138 R N -2.712 117.193 120.500 -0.991 0.000 2.774 138 R HA 0.950 4.999 4.340 -0.780 -0.177 0.272 138 R C -1.997 173.942 176.300 -0.601 0.000 1.000 138 R CA -1.503 54.008 56.100 -0.981 0.000 0.906 138 R CB 3.425 32.669 30.300 -1.760 0.000 1.227 138 R HN 0.954 8.614 8.270 -1.017 0.000 0.468 139 S N 0.018 115.519 115.700 -0.333 0.000 2.547 139 S HA 0.631 5.241 4.470 -0.066 -0.179 0.281 139 S C -1.598 172.933 174.600 -0.115 0.000 1.118 139 S CA -1.608 56.527 58.200 -0.108 0.000 0.947 139 S CB 2.242 65.463 63.200 0.036 0.000 1.053 139 S HN 0.202 8.297 8.310 -0.357 0.000 0.482 140 G N 2.827 111.582 108.800 -0.075 0.000 2.547 140 G HA2 0.441 4.490 3.960 -0.064 0.000 0.291 140 G HA3 0.441 4.457 3.960 -0.058 -0.091 0.291 140 G C -1.501 173.370 174.900 -0.047 0.000 1.471 140 G CA 0.195 45.258 45.100 -0.062 0.000 0.798 140 G HN -0.447 7.809 8.290 -0.056 0.000 0.504 141 R N 0.608 121.079 120.500 -0.047 0.000 2.237 141 R HA -0.125 4.190 4.340 -0.042 0.000 0.219 141 R C -0.286 175.992 176.300 -0.038 0.000 1.080 141 R CA 2.272 58.346 56.100 -0.045 0.000 0.995 141 R CB -0.522 29.744 30.300 -0.057 0.000 0.875 141 R HN 0.426 8.666 8.270 -0.050 0.000 0.462 142 T N -0.630 113.904 114.554 -0.034 0.000 2.988 142 T HA -0.019 4.315 4.350 -0.026 0.000 0.240 142 T C 0.305 174.991 174.700 -0.023 0.000 1.014 142 T CA 1.756 63.841 62.100 -0.026 0.000 1.155 142 T CB 1.759 70.614 68.868 -0.020 0.000 0.872 142 T HN -0.094 8.339 8.240 -0.035 -0.214 0.440 157 Y N 3.238 123.477 120.300 -0.102 0.000 2.367 157 Y HA 0.505 5.194 4.550 -0.159 -0.235 0.342 157 Y C -1.164 174.662 175.900 -0.124 0.000 0.979 157 Y CA -0.448 57.576 58.100 -0.126 0.000 1.161 157 Y CB 1.031 39.431 38.460 -0.100 0.000 1.155 157 Y HN 0.026 8.390 8.280 0.140 0.000 0.503 158 Q N 6.215 125.733 119.800 -0.470 0.000 2.372 158 Q HA 0.320 4.524 4.340 -0.227 0.000 0.273 158 Q C -2.022 173.676 176.000 -0.502 0.000 1.078 158 Q CA -1.741 53.846 55.803 -0.360 0.000 0.806 158 Q CB 4.269 32.850 28.738 -0.261 0.000 1.332 158 Q HN 0.658 8.538 8.270 -0.649 0.000 0.435 159 c N -0.551 117.866 118.600 -0.305 0.000 2.779 159 c HA 0.980 5.476 4.570 -0.340 -0.130 0.314 159 c C 0.027 174.046 174.090 -0.118 0.000 1.231 159 c CA -0.978 55.201 56.329 -0.249 0.000 1.652 159 c CB 3.978 46.390 42.510 -0.163 0.000 2.198 159 c HN 0.544 8.650 8.230 -0.207 0.000 0.483 160 G N 1.971 110.736 108.800 -0.057 0.000 2.529 160 G HA2 0.519 4.488 3.960 0.015 0.000 0.238 160 G HA3 0.519 4.696 3.960 0.042 -0.191 0.238 160 G C -2.686 172.257 174.900 0.071 0.000 1.207 160 G CA 0.892 46.005 45.100 0.022 0.000 0.928 160 G HN 0.849 9.098 8.290 -0.068 0.000 0.495 161 T N 2.545 117.168 114.554 0.114 0.000 2.893 161 T HA 0.671 5.257 4.350 0.119 -0.164 0.291 161 T C -0.797 174.011 174.700 0.180 0.000 1.028 161 T CA -0.719 61.456 62.100 0.125 0.000 0.995 161 T CB 3.305 72.222 68.868 0.083 0.000 1.051 161 T HN 0.306 8.957 8.240 0.117 -0.340 0.470 162 I N 4.269 124.945 120.570 0.176 0.000 2.452 162 I HA -0.070 4.345 4.170 0.198 -0.126 0.287 162 I C 0.665 176.834 176.117 0.087 0.000 1.079 162 I CA 0.666 62.063 61.300 0.163 0.000 1.387 162 I CB -0.278 37.823 38.000 0.168 0.000 1.404 162 I HN 0.524 8.829 8.210 0.159 0.000 0.522 163 T N 5.647 120.236 114.554 0.058 0.000 2.990 163 T HA 0.133 4.504 4.350 0.036 0.000 0.249 163 T C -0.412 174.287 174.700 -0.002 0.000 1.039 163 T CA -0.659 61.460 62.100 0.031 0.000 1.036 163 T CB 1.172 70.062 68.868 0.037 0.000 0.994 163 T HN 0.796 9.071 8.240 0.059 0.000 0.489 164 A N 0.700 123.500 122.820 -0.034 0.000 2.597 164 A HA 0.227 4.521 4.320 -0.043 0.000 0.292 164 A C -2.757 174.761 177.584 -0.109 0.000 1.057 164 A CA 0.096 52.098 52.037 -0.058 0.000 0.674 164 A CB 2.253 21.219 19.000 -0.056 0.000 1.278 164 A HN -0.707 7.417 8.150 -0.042 0.000 0.416 165 K N -0.810 119.528 120.400 -0.103 0.000 2.400 165 K HA 0.263 4.464 4.320 -0.198 0.000 0.246 165 K C -0.731 175.798 176.600 -0.118 0.000 0.995 165 K CA -1.649 54.556 56.287 -0.138 0.000 0.840 165 K CB 2.369 34.804 32.500 -0.108 0.000 1.293 165 K HN 0.152 8.356 8.250 -0.078 0.000 0.445 166 N N -1.495 117.126 118.700 -0.131 0.000 2.758 166 N HA -0.340 4.337 4.740 -0.105 0.000 0.248 166 N C -0.321 175.129 175.510 -0.101 0.000 1.076 166 N CA 0.800 53.789 53.050 -0.103 0.000 0.696 166 N CB -0.653 37.789 38.487 -0.074 0.000 0.979 166 N HN 0.403 8.688 8.380 -0.159 0.000 0.550 167 V N -0.952 118.887 119.914 -0.124 0.000 2.509 167 V HA 0.140 4.202 4.120 -0.098 0.000 0.284 167 V C -0.368 175.655 176.094 -0.120 0.000 1.047 167 V CA -0.165 62.065 62.300 -0.116 0.000 0.952 167 V CB 1.300 33.048 31.823 -0.125 0.000 0.988 167 V HN 0.034 8.133 8.190 -0.152 0.000 0.469 168 T N 8.569 123.054 114.554 -0.115 0.000 2.799 168 T HA 0.471 4.927 4.350 -0.138 -0.189 0.286 168 T C -1.037 173.550 174.700 -0.189 0.000 0.973 168 T CA -0.085 61.933 62.100 -0.136 0.000 1.035 168 T CB 1.104 69.905 68.868 -0.112 0.000 0.932 168 T HN 0.255 8.434 8.240 -0.102 0.000 0.469 169 A N 7.117 129.757 122.820 -0.300 0.000 2.292 169 A HA 0.338 4.441 4.320 -0.361 0.000 0.319 169 A C -1.657 175.612 177.584 -0.524 0.000 1.206 169 A CA -1.773 49.960 52.037 -0.508 0.000 0.835 169 A CB 1.989 20.390 19.000 -0.997 0.000 1.164 169 A HN 0.637 8.614 8.150 -0.288 0.000 0.505 170 N N 4.197 122.685 118.700 -0.353 0.000 2.801 170 N HA 0.222 4.849 4.740 -0.188 0.000 0.235 170 N C -0.963 174.492 175.510 -0.091 0.000 1.069 170 N CA -0.559 52.375 53.050 -0.193 0.000 0.946 170 N CB -0.316 38.113 38.487 -0.097 0.000 1.212 170 N HN 0.301 8.508 8.380 -0.288 0.000 0.509 174 E N -0.551 119.729 120.200 0.132 0.000 2.435 174 E HA 0.001 4.381 4.350 0.050 0.000 0.195 174 E C -0.175 176.398 176.600 -0.045 0.000 1.029 174 E CA -0.364 56.066 56.400 0.050 0.000 0.865 174 E CB 0.263 30.011 29.700 0.079 0.000 0.833 174 E HN 0.225 8.687 8.360 0.209 0.023 0.510 175 G N -2.935 105.850 108.800 -0.025 0.000 2.368 175 G HA2 -0.093 3.839 3.960 -0.048 0.000 0.302 175 G HA3 -0.093 3.798 3.960 -0.115 0.000 0.302 175 G C -2.474 172.383 174.900 -0.071 0.000 1.329 175 G CA -0.777 44.281 45.100 -0.070 0.000 0.935 175 G HN -0.714 7.553 8.290 0.049 0.052 0.590 176 A N -0.898 121.865 122.820 -0.095 0.000 2.407 176 A HA 0.575 5.000 4.320 -0.159 -0.201 0.248 176 A C -0.541 176.972 177.584 -0.118 0.000 1.082 176 A CA -0.201 51.763 52.037 -0.122 0.000 0.785 176 A CB 1.271 20.211 19.000 -0.100 0.000 1.020 176 A HN 0.099 8.198 8.150 -0.086 0.000 0.489 177 V N 2.256 122.087 119.914 -0.139 0.000 2.444 177 V HA 0.261 4.529 4.120 -0.022 -0.161 0.294 177 V C -1.019 175.026 176.094 -0.081 0.000 1.022 177 V CA -1.163 61.109 62.300 -0.046 0.000 0.850 177 V CB 1.720 33.622 31.823 0.131 0.000 0.992 177 V HN 0.308 8.356 8.190 -0.237 0.000 0.426 178 R N 6.080 126.552 120.500 -0.047 0.000 2.691 178 R HA 0.234 4.525 4.340 -0.081 0.000 0.259 178 R C 0.336 176.606 176.300 -0.049 0.000 1.048 178 R CA -1.770 54.295 56.100 -0.059 0.000 1.086 178 R CB 1.606 31.876 30.300 -0.051 0.000 1.166 178 R HN 0.168 8.422 8.270 -0.026 0.000 0.526 179 G N -1.440 107.319 108.800 -0.069 0.000 2.148 179 G HA2 -0.374 3.761 3.960 -0.078 0.000 0.254 179 G HA3 -0.374 3.553 3.960 -0.055 0.000 0.254 179 G C -0.564 174.269 174.900 -0.112 0.000 0.981 179 G CA 0.158 45.213 45.100 -0.074 0.000 0.670 179 G HN 0.396 8.640 8.290 -0.076 0.000 0.528 180 L N -0.960 120.180 121.223 -0.138 0.000 2.395 180 L HA 0.118 4.423 4.340 -0.217 -0.096 0.269 180 L C -0.117 176.541 176.870 -0.355 0.000 1.133 180 L CA -0.365 54.344 54.840 -0.218 0.000 0.812 180 L CB 0.685 42.648 42.059 -0.158 0.000 1.125 180 L HN -0.519 7.604 8.230 -0.122 0.034 0.452 181 T N 3.756 117.903 114.554 -0.678 0.000 2.837 181 T HA 0.194 4.331 4.350 -0.524 -0.102 0.285 181 T C -1.663 172.561 174.700 -0.793 0.000 0.984 181 T CA 0.600 62.189 62.100 -0.852 0.000 1.049 181 T CB 1.073 69.123 68.868 -1.364 0.000 0.947 181 T HN 0.342 8.097 8.240 -0.808 0.000 0.472 182 Q N 7.472 127.025 119.800 -0.411 0.000 2.271 182 Q HA 0.590 4.971 4.340 -0.216 -0.171 0.258 182 Q C -1.145 174.815 176.000 -0.067 0.000 0.936 182 Q CA -1.617 54.062 55.803 -0.207 0.000 0.909 182 Q CB 3.227 31.903 28.738 -0.104 0.000 1.253 182 Q HN 0.447 8.518 8.270 -0.332 0.000 0.440 183 G N 3.098 111.945 108.800 0.079 0.000 2.816 183 G HA2 0.697 4.922 3.960 0.216 0.000 0.288 183 G HA3 0.697 4.957 3.960 0.501 0.000 0.288 183 G C -2.389 172.679 174.900 0.280 0.000 1.334 183 G CA -1.549 43.723 45.100 0.286 0.000 0.978 183 G HN 0.823 9.146 8.290 0.056 0.000 0.493 184 N N -3.945 114.901 118.700 0.245 0.000 2.197 184 N HA 0.193 5.033 4.740 0.165 0.000 0.228 184 N C -0.175 175.410 175.510 0.126 0.000 1.212 184 N CA -2.124 51.023 53.050 0.162 0.000 0.883 184 N CB 0.542 39.090 38.487 0.101 0.000 1.107 184 N HN -0.194 8.335 8.380 0.249 0.000 0.519 190 M N -2.642 116.976 119.600 0.030 0.000 2.773 190 M HA 0.670 5.262 4.480 -0.003 -0.113 0.270 190 M C -1.964 174.361 176.300 0.041 0.000 1.238 190 M CA -0.030 55.293 55.300 0.038 0.000 0.832 190 M CB 3.867 36.541 32.600 0.125 0.000 1.672 190 M HN 0.597 9.189 8.290 0.044 -0.276 0.480 191 G N -3.386 105.434 108.800 0.034 0.000 2.708 191 G HA2 0.641 4.707 3.960 0.035 0.000 0.289 191 G HA3 0.641 4.611 3.960 0.016 -0.001 0.289 191 G C -2.066 172.851 174.900 0.028 0.000 1.416 191 G CA -0.685 44.432 45.100 0.028 0.000 0.829 191 G HN 0.304 8.935 8.290 0.029 -0.324 0.480 192 R N 0.007 120.518 120.500 0.018 0.000 2.537 192 R HA -0.338 4.016 4.340 0.024 0.000 0.280 192 R C 0.262 176.561 176.300 -0.002 0.000 1.058 192 R CA 1.372 57.479 56.100 0.012 0.000 1.057 192 R CB 0.162 30.463 30.300 0.001 0.000 0.973 192 R HN -0.079 8.200 8.270 0.016 0.000 0.438 193 G N 3.642 112.439 108.800 -0.005 0.000 2.232 193 G HA2 -0.362 3.564 3.960 -0.056 0.000 0.226 193 G HA3 -0.362 3.572 3.960 -0.043 0.000 0.226 193 G C 0.783 175.664 174.900 -0.032 0.000 0.996 193 G CA 0.752 45.831 45.100 -0.036 0.000 0.626 193 G HN 0.432 8.738 8.290 0.027 0.000 0.509 194 D N 2.010 122.412 120.400 0.002 0.000 2.348 194 D HA -0.022 4.611 4.640 -0.012 0.000 0.216 194 D C 0.206 176.537 176.300 0.052 0.000 0.970 194 D CA 1.149 55.157 54.000 0.014 0.000 0.889 194 D CB -0.018 40.797 40.800 0.025 0.000 0.912 194 D HN -0.123 8.182 8.370 0.014 0.073 0.524 195 S N -1.148 114.589 115.700 0.062 0.000 2.810 195 S HA -0.409 4.261 4.470 0.150 -0.110 0.329 195 S C 1.089 175.702 174.600 0.021 0.000 1.231 195 S CA 2.526 60.767 58.200 0.068 0.000 1.042 195 S CB -0.705 62.506 63.200 0.018 0.000 0.756 195 S HN -0.115 8.161 8.310 0.053 0.066 0.504 196 G N 5.225 114.066 108.800 0.069 0.000 2.253 196 G HA2 -0.438 3.668 3.960 0.113 0.000 0.251 196 G HA3 -0.438 3.684 3.960 0.117 -0.093 0.251 196 G C -0.186 174.773 174.900 0.098 0.000 0.998 196 G CA 0.319 45.480 45.100 0.102 0.000 0.621 196 G HN 0.770 8.906 8.290 0.111 0.221 0.524 197 G N 0.063 108.906 108.800 0.071 0.000 2.572 197 G HA2 0.095 4.243 3.960 -0.090 0.000 0.261 197 G HA3 0.095 4.195 3.960 -0.037 -0.162 0.261 197 G C -0.982 173.900 174.900 -0.031 0.000 1.197 197 G CA -1.165 43.919 45.100 -0.027 0.000 0.870 197 G HN -0.342 7.834 8.290 0.092 0.169 0.548 198 S N 1.666 117.215 115.700 -0.252 0.000 2.549 198 S HA -0.218 3.921 4.470 -0.552 0.000 0.286 198 S C -0.688 173.882 174.600 -0.050 0.000 1.314 198 S CA 1.633 59.619 58.200 -0.356 0.000 1.062 198 S CB 0.456 63.353 63.200 -0.505 0.000 0.865 198 S HN 0.048 8.186 8.310 -0.287 0.000 0.498 199 W N 3.384 124.642 121.300 -0.071 0.000 2.475 199 W HA 0.603 5.343 4.660 -0.177 -0.186 0.317 199 W C -0.694 175.820 176.519 -0.009 0.000 1.046 199 W CA -0.590 56.641 57.345 -0.190 0.000 1.215 199 W CB 1.899 30.954 29.460 -0.674 0.000 1.335 199 W HN 0.277 8.713 8.180 0.428 0.000 0.471 200 I N 1.465 122.117 120.570 0.138 0.000 3.627 200 I HA 0.609 5.031 4.170 0.154 -0.160 0.303 200 I C -1.257 174.915 176.117 0.093 0.000 1.209 200 I CA -2.131 59.266 61.300 0.161 0.000 1.132 200 I CB 3.167 41.321 38.000 0.256 0.000 1.290 200 I HN 0.801 9.019 8.210 0.014 0.000 0.437 201 S N 0.513 116.262 115.700 0.081 0.000 2.503 201 S HA 0.120 4.662 4.470 0.120 0.000 0.215 201 S C 1.044 175.681 174.600 0.062 0.000 1.003 201 S CA 1.388 59.641 58.200 0.089 0.000 0.910 201 S CB 0.402 63.650 63.200 0.080 0.000 0.790 201 S HN -0.123 8.230 8.310 0.070 0.000 0.514 208 Q N 2.534 122.346 119.800 0.020 0.000 2.349 208 Q HA 0.206 4.687 4.340 -0.037 -0.163 0.254 208 Q C -1.018 174.965 176.000 -0.028 0.000 0.980 208 Q CA -2.250 53.546 55.803 -0.012 0.000 0.924 208 Q CB 0.115 28.855 28.738 0.004 0.000 1.209 208 Q HN -0.436 7.855 8.270 0.035 0.000 0.445 209 A N 7.152 129.886 122.820 -0.143 0.000 2.454 209 A HA -0.063 4.187 4.320 -0.118 0.000 0.260 209 A C -0.444 177.041 177.584 -0.164 0.000 1.106 209 A CA 0.360 52.215 52.037 -0.305 0.000 0.780 209 A CB 0.604 19.018 19.000 -0.976 0.000 1.044 209 A HN 0.596 8.643 8.150 -0.172 0.000 0.498 210 Q N 2.961 122.750 119.800 -0.020 0.000 2.390 210 Q HA 0.153 4.524 4.340 0.051 0.000 0.216 210 Q C 0.478 176.518 176.000 0.067 0.000 0.916 210 Q CA 0.131 55.936 55.803 0.004 0.000 0.911 210 Q CB 2.323 30.987 28.738 -0.124 0.000 1.035 210 Q HN 0.489 8.804 8.270 0.074 0.000 0.541 211 G N -4.543 104.327 108.800 0.115 0.000 2.317 211 G HA2 0.169 4.371 3.960 0.312 0.000 0.293 211 G HA3 0.169 4.416 3.960 0.304 -0.104 0.293 211 G C -3.344 171.760 174.900 0.340 0.000 1.287 211 G CA 0.664 45.916 45.100 0.253 0.000 0.850 211 G HN -0.715 7.715 8.290 0.232 0.000 0.515 212 V N -5.032 115.073 119.914 0.318 0.000 2.769 212 V HA 0.930 5.435 4.120 0.328 -0.188 0.312 212 V C -1.662 174.615 176.094 0.306 0.000 1.061 212 V CA -3.951 58.535 62.300 0.309 0.000 0.931 212 V CB 3.705 35.687 31.823 0.265 0.000 1.010 212 V HN 0.306 8.692 8.190 0.327 0.000 0.433 213 M N 4.633 124.460 119.600 0.379 0.000 2.303 213 M HA -0.123 4.637 4.480 0.468 0.000 0.350 213 M C -0.701 175.779 176.300 0.300 0.000 1.518 213 M CA 0.724 56.272 55.300 0.413 0.000 1.070 213 M CB -0.394 32.461 32.600 0.424 0.000 1.910 213 M HN 0.256 8.778 8.290 0.387 0.000 0.458 214 S N 7.569 123.448 115.700 0.299 0.000 2.620 214 S HA 0.317 4.998 4.470 0.352 0.000 0.234 214 S C -0.022 174.744 174.600 0.276 0.000 1.064 214 S CA 0.065 58.459 58.200 0.323 0.000 0.920 214 S CB 1.839 65.241 63.200 0.337 0.000 0.826 214 S HN 0.433 8.913 8.310 0.283 0.000 0.557 215 G N -1.614 107.357 108.800 0.285 0.000 2.430 215 G HA2 0.210 4.253 3.960 0.138 0.000 0.300 215 G HA3 0.210 4.342 3.960 0.287 0.000 0.300 215 G C -2.966 172.082 174.900 0.246 0.000 1.330 215 G CA 0.045 45.286 45.100 0.234 0.000 0.813 215 G HN -0.569 7.893 8.290 0.287 0.000 0.487 216 G N -1.816 107.111 108.800 0.212 0.000 2.322 216 G HA2 0.035 4.140 3.960 0.155 0.000 0.295 216 G HA3 0.035 4.132 3.960 0.167 -0.037 0.295 216 G C -1.230 173.746 174.900 0.127 0.000 1.369 216 G CA -0.117 45.083 45.100 0.165 0.000 0.821 216 G HN -0.537 7.875 8.290 0.203 0.000 0.536 217 N N 1.294 120.053 118.700 0.098 0.000 3.178 217 N HA 0.031 4.815 4.740 0.075 0.000 0.300 217 N C 0.715 176.262 175.510 0.063 0.000 1.242 217 N CA -1.300 51.793 53.050 0.073 0.000 1.192 217 N CB -1.877 36.643 38.487 0.056 0.000 1.463 217 N HN -0.052 8.388 8.380 0.100 0.000 0.539 218 V N -2.443 117.510 119.914 0.064 0.000 3.681 218 V HA -0.171 3.978 4.120 0.048 0.000 0.298 218 V C 0.509 176.625 176.094 0.037 0.000 1.097 218 V CA 0.678 63.007 62.300 0.048 0.000 1.125 218 V CB 0.520 32.368 31.823 0.042 0.000 1.140 218 V HN -0.617 7.552 8.190 0.072 0.064 0.476 219 N N -0.757 117.954 118.700 0.018 0.000 2.328 219 N HA -0.362 4.487 4.740 0.030 -0.091 0.221 219 N C 1.073 176.601 175.510 0.029 0.000 1.193 219 N CA 1.138 54.202 53.050 0.024 0.000 0.810 219 N CB -0.107 38.389 38.487 0.014 0.000 0.834 219 N HN -0.001 8.389 8.380 0.017 0.000 0.343 220 C N -5.085 114.226 119.300 0.018 0.000 5.944 220 C HA -0.232 4.232 4.460 0.007 0.000 0.297 220 C C 1.676 176.672 174.990 0.010 0.000 2.149 220 C CA 0.638 59.661 59.018 0.009 0.000 1.918 220 C CB -2.061 25.681 27.740 0.003 0.000 2.980 220 C HN 0.265 8.506 8.230 0.017 0.000 0.429 221 G N 0.846 109.653 108.800 0.012 0.000 3.562 221 G HA2 0.264 4.229 3.960 0.009 0.000 0.279 221 G HA3 0.264 4.230 3.960 0.010 0.000 0.279 221 G C 0.476 175.384 174.900 0.013 0.000 1.314 221 G CA -0.323 44.783 45.100 0.011 0.000 1.189 221 G HN 0.144 8.443 8.290 0.014 0.000 0.562 222 S N 1.837 117.555 115.700 0.029 0.000 2.429 222 S HA -0.493 3.995 4.470 0.029 0.000 0.279 222 S C 1.643 176.259 174.600 0.027 0.000 1.375 222 S CA 1.686 59.902 58.200 0.027 0.000 1.469 222 S CB -0.794 62.418 63.200 0.021 0.000 1.926 222 S HN 0.324 8.649 8.310 0.026 0.000 0.772 223 Q N -1.480 118.337 119.800 0.028 0.000 2.282 223 Q HA 0.174 4.529 4.340 0.024 0.000 0.206 223 Q C -0.800 175.222 176.000 0.036 0.000 0.878 223 Q CA -0.713 55.106 55.803 0.028 0.000 0.944 223 Q CB 0.268 29.020 28.738 0.024 0.000 1.100 223 Q HN 0.600 8.887 8.270 0.029 0.000 0.509 224 R N 0.385 120.912 120.500 0.046 0.000 2.404 224 R HA 0.040 4.546 4.340 0.059 -0.130 0.291 224 R C -0.318 176.024 176.300 0.070 0.000 1.025 224 R CA -0.264 55.873 56.100 0.062 0.000 0.991 224 R CB 1.166 31.511 30.300 0.076 0.000 1.053 224 R HN -0.692 7.442 8.270 0.046 0.164 0.479 225 S N 4.180 119.925 115.700 0.075 0.000 2.669 225 S HA 0.202 4.714 4.470 0.070 0.000 0.315 225 S C -1.691 172.978 174.600 0.114 0.000 1.106 225 S CA -0.891 57.353 58.200 0.074 0.000 1.107 225 S CB 1.106 64.331 63.200 0.041 0.000 0.990 225 S HN 0.667 9.377 8.310 0.074 -0.355 0.471 226 S N 7.990 123.789 115.700 0.165 0.000 2.530 226 S HA 0.432 5.046 4.470 0.240 0.000 0.322 226 S C -1.722 172.974 174.600 0.160 0.000 1.085 226 S CA -0.675 57.685 58.200 0.267 0.000 1.096 226 S CB 1.323 64.798 63.200 0.459 0.000 0.988 226 S HN 0.243 8.649 8.310 0.160 0.000 0.466 227 L N 5.180 126.465 121.223 0.104 0.000 2.322 227 L HA 0.898 5.312 4.340 -0.216 -0.204 0.281 227 L C -1.344 175.481 176.870 -0.075 0.000 1.014 227 L CA -1.177 53.621 54.840 -0.070 0.000 0.815 227 L CB 2.067 44.126 42.059 0.000 0.000 1.247 227 L HN 0.739 9.081 8.230 0.186 0.000 0.421 228 F N -0.105 119.584 119.950 -0.435 0.000 2.546 228 F HA 0.746 5.228 4.527 -0.240 -0.098 0.320 228 F C -2.150 173.536 175.800 -0.190 0.000 1.076 228 F CA -3.383 54.355 58.000 -0.436 0.000 0.928 228 F CB 3.536 41.893 39.000 -1.071 0.000 1.189 228 F HN 0.878 8.780 8.300 -0.663 0.000 0.465 229 E N 0.923 121.239 120.200 0.193 0.000 2.259 229 E HA 0.258 4.654 4.350 0.075 0.000 0.281 229 E C -0.076 176.692 176.600 0.280 0.000 1.037 229 E CA -1.854 54.649 56.400 0.172 0.000 0.854 229 E CB 1.853 31.678 29.700 0.209 0.000 1.051 229 E HN 0.093 8.597 8.360 0.239 0.000 0.409 230 R N 5.585 126.192 120.500 0.177 0.000 2.640 230 R HA -0.228 4.481 4.340 0.374 -0.145 0.270 230 R C 0.936 177.350 176.300 0.190 0.000 1.024 230 R CA 1.138 57.370 56.100 0.221 0.000 1.085 230 R CB 0.218 30.573 30.300 0.092 0.000 0.963 230 R HN 0.577 8.888 8.270 0.068 0.000 0.426 231 L N 3.978 125.311 121.223 0.183 0.000 2.072 231 L HA -0.174 4.271 4.340 0.174 0.000 0.205 231 L C 1.321 178.232 176.870 0.069 0.000 1.079 231 L CA 2.625 57.543 54.840 0.129 0.000 0.752 231 L CB 0.312 42.401 42.059 0.050 0.000 0.906 231 L HN 0.032 8.384 8.230 0.204 0.000 0.436 232 Q N -1.746 118.081 119.800 0.044 0.000 2.077 232 Q HA -0.264 4.074 4.340 -0.004 0.000 0.206 232 Q C -0.880 175.121 176.000 0.002 0.000 0.989 232 Q CA 5.557 61.366 55.803 0.011 0.000 0.853 232 Q CB -2.222 26.520 28.738 0.006 0.000 0.907 232 Q HN 0.574 8.878 8.270 0.057 0.000 0.418 233 P HA -0.015 4.383 4.420 -0.038 0.000 0.221 233 P C 1.362 178.637 177.300 -0.042 0.000 1.150 233 P CA 2.467 65.554 63.100 -0.021 0.000 0.800 233 P CB -0.225 31.469 31.700 -0.010 0.000 0.787 234 I N -1.315 119.267 120.570 0.021 0.000 2.202 234 I HA -0.451 3.721 4.170 0.003 0.000 0.242 234 I C 1.954 178.084 176.117 0.021 0.000 1.091 234 I CA 3.759 65.093 61.300 0.057 0.000 1.368 234 I CB -0.495 37.618 38.000 0.188 0.000 1.058 234 I HN -0.961 7.264 8.210 0.054 0.018 0.410 235 L N -1.669 119.562 121.223 0.013 0.000 2.017 235 L HA -0.486 3.842 4.340 -0.019 0.000 0.208 235 L C 2.452 179.284 176.870 -0.063 0.000 1.073 235 L CA 3.558 58.385 54.840 -0.023 0.000 0.745 235 L CB -0.558 41.483 42.059 -0.029 0.000 0.894 235 L HN -0.236 8.009 8.230 0.024 0.000 0.432 236 S N -2.077 113.581 115.700 -0.071 0.000 2.387 236 S HA -0.299 4.128 4.470 -0.072 0.000 0.226 236 S C 2.597 177.118 174.600 -0.132 0.000 1.026 236 S CA 2.773 60.923 58.200 -0.083 0.000 0.972 236 S CB -0.205 62.956 63.200 -0.065 0.000 0.814 236 S HN -0.303 7.972 8.310 -0.058 0.000 0.477 237 Q N 4.782 124.447 119.800 -0.225 0.000 2.065 237 Q HA -0.338 3.803 4.340 -0.332 0.000 0.213 237 Q C 1.238 176.998 176.000 -0.400 0.000 1.012 237 Q CA 2.765 58.295 55.803 -0.454 0.000 0.876 237 Q CB -0.160 28.091 28.738 -0.811 0.000 0.954 237 Q HN -0.247 7.898 8.270 -0.208 0.000 0.413 238 Y N -5.896 114.360 120.300 -0.074 0.000 2.507 238 Y HA 0.094 4.608 4.550 -0.060 0.000 0.254 238 Y C -0.244 175.508 175.900 -0.246 0.000 1.171 238 Y CA -1.307 56.697 58.100 -0.160 0.000 1.238 238 Y CB 1.408 39.672 38.460 -0.326 0.000 1.148 238 Y HN -0.725 7.413 8.280 -0.202 0.021 0.525 239 G N -0.791 107.968 108.800 -0.069 0.000 2.221 239 G HA2 -0.495 3.421 3.960 -0.073 0.000 0.265 239 G HA3 -0.495 3.420 3.960 -0.075 0.000 0.265 239 G C -0.925 173.887 174.900 -0.147 0.000 1.041 239 G CA 0.492 45.537 45.100 -0.091 0.000 0.807 239 G HN -0.365 7.770 8.290 -0.073 0.112 0.502 240 L N -2.058 119.064 121.223 -0.169 0.000 2.343 240 L HA 0.500 4.868 4.340 -0.248 -0.177 0.275 240 L C -0.267 176.537 176.870 -0.110 0.000 1.056 240 L CA -1.112 53.608 54.840 -0.200 0.000 0.804 240 L CB 1.182 43.102 42.059 -0.232 0.000 1.203 240 L HN -0.420 7.729 8.230 -0.135 0.000 0.440 241 S N 2.853 118.498 115.700 -0.092 0.000 2.454 241 S HA 0.287 4.724 4.470 -0.055 0.000 0.306 241 S C -1.434 173.144 174.600 -0.036 0.000 1.100 241 S CA -0.755 57.412 58.200 -0.056 0.000 1.087 241 S CB 1.672 64.845 63.200 -0.045 0.000 1.019 241 S HN 0.101 8.347 8.310 -0.108 0.000 0.480 242 L N 5.124 126.326 121.223 -0.036 0.000 2.416 242 L HA -0.023 4.319 4.340 0.003 0.000 0.272 242 L C -0.013 176.854 176.870 -0.004 0.000 1.161 242 L CA 0.151 54.977 54.840 -0.024 0.000 0.845 242 L CB 0.870 42.884 42.059 -0.076 0.000 1.119 242 L HN 0.353 8.555 8.230 -0.046 0.000 0.464 243 V N 6.437 126.369 119.914 0.029 0.000 2.455 243 V HA -0.010 4.122 4.120 0.021 0.000 0.273 243 V C -0.645 175.466 176.094 0.028 0.000 1.045 243 V CA 0.477 62.797 62.300 0.034 0.000 0.976 243 V CB -0.698 31.158 31.823 0.056 0.000 0.993 243 V HN -0.019 8.204 8.190 0.054 0.000 0.475 244 T N 1.426 115.988 114.554 0.014 0.000 2.916 244 T HA 0.627 5.130 4.350 0.014 -0.145 0.292 244 T C -0.989 173.718 174.700 0.011 0.000 1.064 244 T CA -2.999 59.106 62.100 0.008 0.000 1.011 244 T CB 3.400 72.263 68.868 -0.008 0.000 1.152 244 T HN -0.223 8.023 8.240 0.011 0.000 0.510 245 G N 0.000 108.807 108.800 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