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 2diw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDNM EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK DATA SEQUENCE HVVQSVEKFI QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN DATA SEQUENCE IISTFQNLYR CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAGSGPS DATA SEQUENCE SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.091 115.612 115.700 0.004 0.000 2.572 2 S HA 0.397 4.871 4.470 0.005 0.000 0.267 2 S C -1.011 173.593 174.600 0.005 0.000 1.361 2 S CA 0.762 58.965 58.200 0.005 0.000 1.009 2 S CB 0.587 63.790 63.200 0.005 0.000 0.888 2 S HN 0.390 8.702 8.310 0.004 0.000 0.553 3 S N -0.506 115.198 115.700 0.006 0.000 2.560 3 S HA 0.555 5.029 4.470 0.006 0.000 0.283 3 S C -1.452 173.153 174.600 0.008 0.000 1.141 3 S CA -0.078 58.126 58.200 0.007 0.000 0.902 3 S CB 1.371 64.575 63.200 0.006 0.000 1.104 3 S HN 0.512 8.825 8.310 0.007 0.000 0.454 4 G N 3.203 112.009 108.800 0.009 0.000 2.325 4 G HA2 0.469 4.436 3.960 0.011 0.000 0.297 4 G HA3 0.469 4.436 3.960 0.011 0.000 0.297 4 G C -2.283 172.624 174.900 0.011 0.000 1.448 4 G CA -0.804 44.302 45.100 0.010 0.000 0.838 4 G HN 0.594 8.889 8.290 0.008 0.000 0.579 5 S N -1.404 114.304 115.700 0.013 0.000 2.709 5 S HA 0.347 4.824 4.470 0.013 0.000 0.302 5 S C -0.837 173.774 174.600 0.018 0.000 1.127 5 S CA -0.704 57.504 58.200 0.015 0.000 0.905 5 S CB 1.742 64.951 63.200 0.015 0.000 1.151 5 S HN -0.237 8.081 8.310 0.015 0.000 0.510 6 S N -0.005 115.707 115.700 0.019 0.000 2.651 6 S HA 0.298 4.782 4.470 0.024 0.000 0.246 6 S C -0.467 174.150 174.600 0.030 0.000 1.039 6 S CA -0.339 57.874 58.200 0.023 0.000 1.013 6 S CB -0.189 63.023 63.200 0.021 0.000 0.861 6 S HN 0.500 8.820 8.310 0.017 0.000 0.485 7 G N 1.670 110.488 108.800 0.030 0.000 2.855 7 G HA2 -0.300 3.747 3.960 0.037 0.000 0.352 7 G HA3 -0.300 3.740 3.960 0.048 -0.051 0.352 7 G C -1.831 173.088 174.900 0.032 0.000 1.415 7 G CA -0.043 45.080 45.100 0.038 0.000 0.871 7 G HN -0.453 7.778 8.290 0.026 0.074 0.543 8 D N -0.970 119.451 120.400 0.035 0.000 2.566 8 D HA 0.101 4.749 4.640 0.013 0.000 0.254 8 D C -1.167 175.141 176.300 0.013 0.000 1.090 8 D CA -1.361 52.650 54.000 0.018 0.000 1.034 8 D CB 3.339 44.144 40.800 0.007 0.000 1.434 8 D HN -0.216 8.181 8.370 0.046 0.000 0.509 9 N N -0.353 118.333 118.700 -0.024 0.000 2.292 9 N HA -0.300 4.394 4.740 -0.076 0.000 0.258 9 N C -0.487 174.957 175.510 -0.110 0.000 1.261 9 N CA 1.444 54.445 53.050 -0.082 0.000 0.845 9 N CB 0.068 38.487 38.487 -0.113 0.000 1.064 9 N HN -0.074 8.291 8.380 -0.026 0.000 0.471 10 M N -4.514 114.974 119.600 -0.187 0.000 2.253 10 M HA -0.498 3.922 4.480 -0.100 0.000 0.195 10 M C 0.197 176.569 176.300 0.120 0.000 0.512 10 M CA 1.154 56.367 55.300 -0.144 0.000 0.442 10 M CB -2.210 30.154 32.600 -0.393 0.000 1.189 10 M HN 0.398 8.545 8.290 -0.239 0.000 0.923 11 E N 1.126 121.440 120.200 0.191 0.000 2.072 11 E HA -0.415 3.992 4.350 0.094 0.000 0.191 11 E C 0.717 177.417 176.600 0.167 0.000 0.985 11 E CA 3.337 59.821 56.400 0.141 0.000 0.801 11 E CB 0.289 30.058 29.700 0.116 0.000 0.750 11 E HN -0.352 8.150 8.360 0.238 0.000 0.452 12 A N 0.002 122.949 122.820 0.212 0.000 1.892 12 A HA -0.263 4.133 4.320 0.128 0.000 0.218 12 A C 1.958 179.667 177.584 0.207 0.000 1.188 12 A CA 3.186 55.319 52.037 0.159 0.000 0.631 12 A CB -1.238 17.788 19.000 0.043 0.000 0.822 12 A HN 0.405 8.723 8.150 0.280 0.000 0.447 13 V N 0.036 120.105 119.914 0.258 0.000 2.214 13 V HA -0.638 3.643 4.120 0.269 0.000 0.245 13 V C 1.999 178.239 176.094 0.244 0.000 1.047 13 V CA 3.452 65.902 62.300 0.249 0.000 0.998 13 V CB -0.450 31.477 31.823 0.174 0.000 0.633 13 V HN -0.213 8.186 8.190 0.348 0.000 0.446 14 K N -1.199 119.297 120.400 0.159 0.000 2.148 14 K HA -0.506 3.883 4.320 0.114 0.000 0.213 14 K C 2.718 179.397 176.600 0.131 0.000 1.050 14 K CA 3.470 59.830 56.287 0.120 0.000 0.932 14 K CB -0.482 32.061 32.500 0.072 0.000 0.717 14 K HN -0.740 7.584 8.250 0.124 0.000 0.462 15 T N 0.594 115.237 114.554 0.148 0.000 2.652 15 T HA -0.324 4.080 4.350 0.089 0.000 0.267 15 T C 1.477 176.272 174.700 0.159 0.000 1.039 15 T CA 4.748 66.927 62.100 0.132 0.000 1.153 15 T CB -0.234 68.713 68.868 0.132 0.000 0.863 15 T HN -0.529 7.791 8.240 0.154 0.012 0.428 16 F N 2.516 122.519 119.950 0.087 0.000 2.186 16 F HA -0.365 4.204 4.527 0.070 0.000 0.299 16 F C 0.664 176.529 175.800 0.107 0.000 1.090 16 F CA 2.879 60.935 58.000 0.093 0.000 1.307 16 F CB 0.059 39.134 39.000 0.124 0.000 1.019 16 F HN -0.103 8.340 8.300 0.372 0.080 0.489 17 N N -2.417 116.452 118.700 0.281 0.000 2.348 17 N HA -0.417 4.521 4.740 0.330 0.000 0.185 17 N C 1.662 177.196 175.510 0.039 0.000 1.019 17 N CA 3.590 56.761 53.050 0.202 0.000 0.880 17 N CB -0.002 38.589 38.487 0.174 0.000 0.965 17 N HN 0.366 8.866 8.380 0.356 0.093 0.437 18 S N 0.103 115.793 115.700 -0.016 0.000 2.404 18 S HA -0.099 4.352 4.470 -0.031 0.000 0.223 18 S C 1.519 176.065 174.600 -0.089 0.000 1.040 18 S CA 3.590 61.768 58.200 -0.036 0.000 0.957 18 S CB 0.398 63.591 63.200 -0.011 0.000 0.826 18 S HN -0.478 7.669 8.310 0.015 0.172 0.491 19 E N 1.658 121.751 120.200 -0.180 0.000 2.106 19 E HA -0.259 4.018 4.350 -0.121 0.000 0.192 19 E C 2.089 178.442 176.600 -0.411 0.000 0.984 19 E CA 2.290 58.546 56.400 -0.240 0.000 0.806 19 E CB -0.367 29.187 29.700 -0.244 0.000 0.750 19 E HN -0.785 7.400 8.360 -0.169 0.073 0.458 20 L N -1.265 119.550 121.223 -0.680 0.000 1.970 20 L HA -0.286 3.562 4.340 -0.820 0.000 0.212 20 L C 2.062 178.331 176.870 -1.001 0.000 1.071 20 L CA 3.367 57.703 54.840 -0.839 0.000 0.751 20 L CB -0.307 41.277 42.059 -0.791 0.000 0.889 20 L HN 0.385 8.156 8.230 -0.766 0.000 0.432 21 Y N -3.531 116.335 120.300 -0.724 0.000 2.395 21 Y HA -0.211 3.659 4.550 -1.134 0.000 0.293 21 Y C 2.108 177.834 175.900 -0.290 0.000 1.123 21 Y CA 2.421 60.182 58.100 -0.566 0.000 1.227 21 Y CB -0.809 37.572 38.460 -0.132 0.000 1.012 21 Y HN -0.666 7.626 8.280 0.020 0.000 0.552 22 S N 0.601 116.262 115.700 -0.067 0.000 2.413 22 S HA -0.361 4.134 4.470 0.040 0.000 0.237 22 S C 1.655 176.325 174.600 0.118 0.000 1.044 22 S CA 3.118 61.337 58.200 0.032 0.000 1.024 22 S CB -0.929 62.309 63.200 0.063 0.000 0.829 22 S HN 0.344 8.397 8.310 -0.099 0.197 0.475 23 L N 0.601 121.833 121.223 0.015 0.000 2.103 23 L HA -0.519 4.012 4.340 0.319 0.000 0.215 23 L C 2.130 179.121 176.870 0.202 0.000 1.080 23 L CA 2.809 57.752 54.840 0.170 0.000 0.764 23 L CB -0.724 41.379 42.059 0.074 0.000 0.890 23 L HN -0.677 7.393 8.230 -0.205 0.037 0.435 24 N N -0.756 117.927 118.700 -0.027 0.000 2.091 24 N HA -0.363 4.031 4.740 -0.577 0.000 0.193 24 N C 2.645 178.166 175.510 0.017 0.000 1.021 24 N CA 2.929 55.883 53.050 -0.161 0.000 0.862 24 N CB -1.116 37.318 38.487 -0.088 0.000 1.018 24 N HN 0.210 8.473 8.380 0.003 0.119 0.429 25 D N 0.294 120.664 120.400 -0.049 0.000 2.158 25 D HA -0.257 4.275 4.640 -0.180 0.000 0.197 25 D C 0.396 176.512 176.300 -0.308 0.000 0.995 25 D CA 3.311 57.146 54.000 -0.275 0.000 0.846 25 D CB 0.553 41.008 40.800 -0.575 0.000 0.941 25 D HN 0.351 8.601 8.370 -0.017 0.110 0.456 26 Y N -1.932 118.437 120.300 0.116 0.000 2.387 26 Y HA -0.031 4.576 4.550 0.096 0.000 0.330 26 Y C -1.511 174.528 175.900 0.231 0.000 1.133 26 Y CA -0.715 57.464 58.100 0.132 0.000 1.152 26 Y CB 0.957 39.474 38.460 0.095 0.000 1.215 26 Y HN -0.358 7.986 8.280 0.306 0.120 0.466 27 K N 0.934 121.494 120.400 0.265 0.000 2.182 27 K HA 0.333 4.707 4.320 0.090 0.000 0.262 27 K C -1.974 174.629 176.600 0.005 0.000 0.957 27 K CA -3.093 53.253 56.287 0.099 0.000 0.842 27 K CB -0.206 32.312 32.500 0.030 0.000 1.099 27 K HN 0.044 8.427 8.250 0.221 0.000 0.438 28 P HA -0.022 4.440 4.420 -0.063 -0.080 0.261 28 P C -1.916 175.338 177.300 -0.078 0.000 1.173 28 P CA -0.505 62.516 63.100 -0.132 0.000 0.760 28 P CB -0.668 30.872 31.700 -0.266 0.000 0.783 29 P HA 0.104 4.508 4.420 -0.027 0.000 0.272 29 P C -1.973 175.344 177.300 0.028 0.000 1.240 29 P CA -0.735 62.362 63.100 -0.004 0.000 0.791 29 P CB 1.127 32.840 31.700 0.022 0.000 0.978 30 I N -0.030 120.564 120.570 0.041 0.000 2.353 30 I HA 0.030 4.231 4.170 0.051 0.000 0.293 30 I C 0.076 176.179 176.117 -0.024 0.000 0.992 30 I CA -1.880 59.433 61.300 0.022 0.000 1.268 30 I CB 0.528 38.539 38.000 0.017 0.000 1.387 30 I HN -0.085 8.159 8.210 0.056 0.000 0.478 31 S N 7.409 123.063 115.700 -0.077 0.000 2.885 31 S HA -0.253 4.203 4.470 -0.024 0.000 0.334 31 S C 1.041 175.590 174.600 -0.085 0.000 1.224 31 S CA 0.937 59.091 58.200 -0.077 0.000 1.080 31 S CB 0.724 63.858 63.200 -0.110 0.000 0.801 31 S HN 0.307 8.568 8.310 -0.081 0.000 0.510 32 K N 5.213 125.589 120.400 -0.041 0.000 2.107 32 K HA -0.382 3.921 4.320 -0.029 0.000 0.211 32 K C 1.806 178.374 176.600 -0.053 0.000 1.049 32 K CA 3.301 59.565 56.287 -0.037 0.000 0.927 32 K CB -0.286 32.198 32.500 -0.027 0.000 0.714 32 K HN 0.515 8.750 8.250 -0.024 0.000 0.452 33 A N -3.654 119.130 122.820 -0.060 0.000 1.930 33 A HA -0.159 4.136 4.320 -0.042 0.000 0.217 33 A C 1.974 179.500 177.584 -0.098 0.000 1.175 33 A CA 2.823 54.824 52.037 -0.060 0.000 0.627 33 A CB -0.874 18.100 19.000 -0.043 0.000 0.815 33 A HN 0.160 8.263 8.150 -0.054 0.014 0.443 34 K N -0.138 120.155 120.400 -0.179 0.000 1.985 34 K HA -0.272 3.893 4.320 -0.259 0.000 0.210 34 K C 2.059 178.558 176.600 -0.168 0.000 1.047 34 K CA 2.444 58.563 56.287 -0.279 0.000 0.932 34 K CB -0.593 31.556 32.500 -0.586 0.000 0.716 34 K HN -0.084 7.920 8.250 -0.185 0.135 0.439 35 M N -3.016 116.514 119.600 -0.117 0.000 2.192 35 M HA -0.333 4.121 4.480 -0.044 0.000 0.256 35 M C 2.248 178.531 176.300 -0.029 0.000 1.076 35 M CA 3.380 58.653 55.300 -0.046 0.000 1.075 35 M CB -0.821 31.780 32.600 0.001 0.000 1.368 35 M HN -0.502 7.714 8.290 -0.123 0.000 0.406 36 T N 0.352 114.884 114.554 -0.037 0.000 2.851 36 T HA -0.308 4.043 4.350 0.001 0.000 0.262 36 T C 1.906 176.601 174.700 -0.009 0.000 1.043 36 T CA 5.348 67.440 62.100 -0.014 0.000 1.140 36 T CB -0.159 68.700 68.868 -0.015 0.000 0.872 36 T HN -0.727 7.341 8.240 -0.055 0.139 0.446 37 Q N 0.731 120.511 119.800 -0.033 0.000 2.197 37 Q HA -0.324 4.015 4.340 -0.001 0.000 0.207 37 Q C 2.510 178.502 176.000 -0.014 0.000 0.984 37 Q CA 3.161 58.950 55.803 -0.023 0.000 0.869 37 Q CB -0.531 28.180 28.738 -0.045 0.000 0.906 37 Q HN -0.208 7.936 8.270 -0.058 0.091 0.426 38 I N -1.290 119.256 120.570 -0.039 0.000 2.277 38 I HA -0.372 3.728 4.170 -0.117 0.000 0.243 38 I C 1.720 177.914 176.117 0.129 0.000 1.094 38 I CA 3.430 64.700 61.300 -0.050 0.000 1.393 38 I CB -0.324 37.594 38.000 -0.137 0.000 1.078 38 I HN -0.462 7.686 8.210 -0.054 0.029 0.417 39 T N 3.925 118.540 114.554 0.101 0.000 2.665 39 T HA -0.482 3.944 4.350 0.126 0.000 0.268 39 T C 1.785 176.548 174.700 0.104 0.000 1.035 39 T CA 5.391 67.552 62.100 0.102 0.000 1.151 39 T CB -0.269 68.629 68.868 0.049 0.000 0.862 39 T HN -0.622 7.648 8.240 0.051 0.000 0.438 40 K N -0.035 120.418 120.400 0.088 0.000 2.152 40 K HA -0.340 4.028 4.320 0.080 0.000 0.206 40 K C 2.309 178.983 176.600 0.124 0.000 1.048 40 K CA 3.043 59.383 56.287 0.087 0.000 0.933 40 K CB -0.411 32.127 32.500 0.062 0.000 0.721 40 K HN 0.022 8.312 8.250 0.067 0.000 0.447 41 A N -1.373 121.557 122.820 0.184 0.000 1.898 41 A HA -0.069 4.362 4.320 0.186 0.000 0.214 41 A C 1.689 179.463 177.584 0.316 0.000 1.183 41 A CA 2.428 54.622 52.037 0.262 0.000 0.622 41 A CB -0.749 18.428 19.000 0.295 0.000 0.824 41 A HN -0.483 7.638 8.150 0.177 0.134 0.444 42 A N -0.123 122.922 122.820 0.374 0.000 1.832 42 A HA -0.253 3.879 4.320 -0.313 0.000 0.214 42 A C 2.467 180.046 177.584 -0.007 0.000 1.200 42 A CA 2.918 54.924 52.037 -0.051 0.000 0.610 42 A CB -0.521 18.318 19.000 -0.269 0.000 0.842 42 A HN -0.108 8.250 8.150 0.476 0.077 0.444 43 I N -3.799 116.755 120.570 -0.027 0.000 2.381 43 I HA -0.502 3.684 4.170 0.026 0.000 0.255 43 I C 2.241 178.434 176.117 0.127 0.000 1.140 43 I CA 2.745 64.077 61.300 0.054 0.000 1.404 43 I CB -1.552 36.513 38.000 0.109 0.000 1.075 43 I HN 0.165 8.357 8.210 -0.030 0.000 0.433 44 K N -1.091 119.373 120.400 0.107 0.000 2.116 44 K HA -0.159 4.226 4.320 0.109 0.000 0.203 44 K C 0.630 177.240 176.600 0.015 0.000 1.052 44 K CA 2.251 58.589 56.287 0.086 0.000 0.952 44 K CB -0.084 32.467 32.500 0.085 0.000 0.729 44 K HN -0.539 7.648 8.250 0.107 0.126 0.446 45 A N -2.468 120.367 122.820 0.026 0.000 2.327 45 A HA 0.089 4.302 4.320 -0.179 0.000 0.228 45 A C 1.443 178.987 177.584 -0.067 0.000 1.275 45 A CA 0.025 52.033 52.037 -0.048 0.000 0.875 45 A CB -1.292 17.749 19.000 0.068 0.000 0.925 45 A HN -0.325 7.758 8.150 0.074 0.111 0.493 46 I N -0.376 120.171 120.570 -0.039 0.000 2.145 46 I HA -0.543 3.632 4.170 0.008 0.000 0.244 46 I C 1.150 177.161 176.117 -0.178 0.000 1.075 46 I CA 3.595 64.823 61.300 -0.120 0.000 1.332 46 I CB 0.136 37.913 38.000 -0.372 0.000 1.033 46 I HN -0.597 7.406 8.210 -0.010 0.201 0.410 47 K N -0.045 120.175 120.400 -0.299 0.000 2.127 47 K HA -0.293 3.938 4.320 -0.148 0.000 0.208 47 K C 1.011 177.581 176.600 -0.049 0.000 1.047 47 K CA 2.790 58.883 56.287 -0.322 0.000 0.927 47 K CB -0.606 31.485 32.500 -0.682 0.000 0.716 47 K HN 0.287 8.338 8.250 -0.326 0.003 0.450 48 F N -4.212 115.761 119.950 0.039 0.000 2.668 48 F HA 0.344 4.861 4.527 -0.016 0.000 0.301 48 F C 0.149 175.931 175.800 -0.030 0.000 1.106 48 F CA -3.803 54.194 58.000 -0.006 0.000 1.289 48 F CB -1.259 37.709 39.000 -0.053 0.000 1.006 48 F HN -0.258 7.653 8.300 -0.431 0.131 0.535 49 Y N 1.410 121.657 120.300 -0.089 0.000 2.271 49 Y HA -0.545 3.946 4.550 -0.099 0.000 0.284 49 Y C 0.634 176.430 175.900 -0.174 0.000 1.189 49 Y CA 2.975 60.933 58.100 -0.237 0.000 1.229 49 Y CB -1.100 36.873 38.460 -0.811 0.000 0.973 49 Y HN -0.048 8.127 8.280 0.208 0.230 0.537 50 K N -2.353 117.500 120.400 -0.911 0.000 2.144 50 K HA -0.493 3.061 4.320 -1.277 0.000 0.209 50 K C 2.309 178.722 176.600 -0.311 0.000 1.047 50 K CA 2.857 58.676 56.287 -0.779 0.000 0.927 50 K CB -1.200 31.088 32.500 -0.353 0.000 0.716 50 K HN 0.142 8.005 8.250 -0.558 0.053 0.454 51 H N -2.033 116.917 119.070 -0.200 0.000 2.355 51 H HA -0.034 4.492 4.556 -0.051 0.000 0.303 51 H C 2.020 177.354 175.328 0.010 0.000 1.061 51 H CA 2.755 58.773 56.048 -0.051 0.000 1.368 51 H CB 1.140 30.919 29.762 0.028 0.000 1.412 51 H HN 0.122 8.346 8.280 0.117 0.126 0.523 52 V N 0.589 120.563 119.914 0.100 0.000 2.217 52 V HA -0.537 3.650 4.120 0.112 0.000 0.248 52 V C 1.413 177.595 176.094 0.147 0.000 1.050 52 V CA 4.449 66.742 62.300 -0.012 0.000 1.007 52 V CB -0.591 31.023 31.823 -0.349 0.000 0.639 52 V HN -0.627 7.559 8.190 0.090 0.058 0.452 53 V N -1.809 118.163 119.914 0.096 0.000 2.242 53 V HA -0.672 3.712 4.120 0.439 0.000 0.257 53 V C 1.848 178.103 176.094 0.269 0.000 1.073 53 V CA 4.204 66.586 62.300 0.137 0.000 1.058 53 V CB -0.713 30.910 31.823 -0.334 0.000 0.664 53 V HN -0.497 7.699 8.190 0.010 0.000 0.451 54 Q N -1.155 118.705 119.800 0.100 0.000 2.014 54 Q HA -0.445 3.968 4.340 0.122 0.000 0.207 54 Q C 2.704 178.834 176.000 0.217 0.000 0.993 54 Q CA 3.041 58.911 55.803 0.113 0.000 0.850 54 Q CB -0.248 28.481 28.738 -0.014 0.000 0.916 54 Q HN -0.351 7.910 8.270 -0.024 -0.006 0.417 55 S N 0.032 115.895 115.700 0.272 0.000 2.387 55 S HA -0.331 4.361 4.470 0.370 0.000 0.230 55 S C 2.230 177.045 174.600 0.358 0.000 1.035 55 S CA 4.202 62.633 58.200 0.385 0.000 1.014 55 S CB -0.202 63.319 63.200 0.535 0.000 0.836 55 S HN -0.139 8.313 8.310 0.236 0.000 0.466 56 V N -0.534 119.634 119.914 0.424 0.000 2.594 56 V HA -0.341 3.972 4.120 0.321 0.000 0.253 56 V C 1.427 177.697 176.094 0.294 0.000 1.069 56 V CA 4.316 66.853 62.300 0.394 0.000 1.082 56 V CB -0.493 31.654 31.823 0.540 0.000 0.680 56 V HN 0.273 8.647 8.190 0.465 0.095 0.469 57 E N -1.740 118.637 120.200 0.294 0.000 2.190 57 E HA -0.124 4.330 4.350 0.173 0.000 0.191 57 E C 2.205 178.889 176.600 0.140 0.000 0.978 57 E CA 2.300 58.825 56.400 0.209 0.000 0.839 57 E CB 0.051 29.890 29.700 0.231 0.000 0.787 57 E HN -0.250 8.152 8.360 0.332 0.157 0.473 58 K N -0.098 120.400 120.400 0.164 0.000 2.005 58 K HA -0.130 4.248 4.320 0.096 0.000 0.206 58 K C 2.043 178.689 176.600 0.077 0.000 1.044 58 K CA 1.764 58.133 56.287 0.135 0.000 0.942 58 K CB -0.189 32.431 32.500 0.200 0.000 0.727 58 K HN -0.075 8.209 8.250 0.210 0.093 0.439 59 F N 0.706 120.579 119.950 -0.128 0.000 2.176 59 F HA -0.386 3.913 4.527 -0.380 0.000 0.301 59 F C 1.590 177.254 175.800 -0.227 0.000 1.071 59 F CA 3.369 61.117 58.000 -0.419 0.000 1.289 59 F CB -0.094 38.338 39.000 -0.948 0.000 1.028 59 F HN 0.176 8.590 8.300 0.189 0.000 0.494 60 I N -2.499 117.926 120.570 -0.241 0.000 2.315 60 I HA -0.556 3.322 4.170 -0.486 0.000 0.248 60 I C 1.330 177.291 176.117 -0.260 0.000 1.117 60 I CA 3.340 64.463 61.300 -0.295 0.000 1.404 60 I CB -0.189 37.749 38.000 -0.103 0.000 1.071 60 I HN -0.374 7.805 8.210 0.006 0.035 0.419 61 Q N -2.341 117.370 119.800 -0.149 0.000 2.187 61 Q HA -0.177 4.107 4.340 -0.092 0.000 0.199 61 Q C 1.799 177.730 176.000 -0.114 0.000 0.957 61 Q CA 2.004 57.750 55.803 -0.095 0.000 0.857 61 Q CB -0.034 28.688 28.738 -0.026 0.000 0.929 61 Q HN 0.152 8.249 8.270 -0.095 0.115 0.453 62 K N -1.422 118.891 120.400 -0.145 0.000 2.076 62 K HA -0.056 4.231 4.320 -0.054 0.000 0.204 62 K C 0.960 177.436 176.600 -0.207 0.000 1.051 62 K CA 0.783 57.004 56.287 -0.110 0.000 0.949 62 K CB 0.111 32.612 32.500 0.001 0.000 0.726 62 K HN -0.052 8.015 8.250 -0.162 0.086 0.443 63 C N 0.111 119.136 119.300 -0.459 0.000 2.934 63 C HA -0.249 3.939 4.460 -0.453 0.000 0.289 63 C C -0.530 174.342 174.990 -0.197 0.000 1.390 63 C CA 0.276 58.993 59.018 -0.501 0.000 1.947 63 C CB 1.004 28.202 27.740 -0.904 0.000 2.186 63 C HN -0.041 7.695 8.230 -0.630 0.116 0.702 64 K N -2.274 118.108 120.400 -0.031 0.000 2.123 64 K HA 0.357 4.670 4.320 -0.012 0.000 0.248 64 K C -0.920 175.684 176.600 0.008 0.000 0.969 64 K CA -2.577 53.735 56.287 0.041 0.000 0.882 64 K CB -0.410 32.176 32.500 0.142 0.000 1.080 64 K HN 0.020 8.304 8.250 0.058 0.000 0.441 65 P HA -0.312 4.071 4.420 -0.061 0.000 0.221 65 P C 0.419 177.671 177.300 -0.081 0.000 1.141 65 P CA 2.480 65.549 63.100 -0.052 0.000 0.794 65 P CB 0.227 31.903 31.700 -0.041 0.000 0.764 66 E N -4.649 115.494 120.200 -0.095 0.000 2.230 66 E HA -0.171 4.073 4.350 -0.176 0.000 0.192 66 E C 0.905 177.330 176.600 -0.292 0.000 0.987 66 E CA 1.809 58.086 56.400 -0.206 0.000 0.841 66 E CB -0.722 28.814 29.700 -0.273 0.000 0.783 66 E HN 0.342 8.606 8.360 -0.047 0.068 0.481 67 Y N -0.234 119.985 120.300 -0.134 0.000 2.547 67 Y HA 0.018 4.500 4.550 -0.115 0.000 0.325 67 Y C 0.256 176.028 175.900 -0.213 0.000 1.165 67 Y CA -0.003 58.006 58.100 -0.152 0.000 1.300 67 Y CB -1.045 37.317 38.460 -0.164 0.000 1.126 67 Y HN 0.192 8.371 8.280 0.044 0.127 0.513 68 K N -0.640 119.683 120.400 -0.128 0.000 2.305 68 K HA -0.099 4.104 4.320 -0.193 0.000 0.199 68 K C 0.910 177.342 176.600 -0.280 0.000 1.047 68 K CA 0.438 56.609 56.287 -0.194 0.000 0.976 68 K CB -0.463 31.930 32.500 -0.177 0.000 0.765 68 K HN -0.299 7.743 8.250 -0.144 0.121 0.474 69 V N 0.722 120.453 119.914 -0.305 0.000 2.379 69 V HA -0.129 3.701 4.120 -0.483 0.000 0.243 69 V C -1.306 174.412 176.094 -0.627 0.000 1.035 69 V CA 5.538 67.554 62.300 -0.474 0.000 1.035 69 V CB -1.580 29.969 31.823 -0.457 0.000 0.673 69 V HN -0.869 7.136 8.190 -0.256 0.031 0.457 70 P HA -0.341 3.871 4.420 -0.347 0.000 0.214 70 P C 1.442 178.669 177.300 -0.121 0.000 1.169 70 P CA 3.456 66.414 63.100 -0.236 0.000 0.908 70 P CB -0.648 31.096 31.700 0.074 0.000 0.791 71 G N -3.227 105.563 108.800 -0.017 0.000 2.649 71 G HA2 -0.414 3.633 3.960 0.146 0.000 0.220 71 G HA3 -0.414 3.551 3.960 0.009 0.000 0.220 71 G C 1.207 176.068 174.900 -0.065 0.000 1.189 71 G CA 2.061 47.178 45.100 0.029 0.000 0.777 71 G HN -0.597 7.700 8.290 0.012 0.000 0.602 72 L N 1.195 122.284 121.223 -0.223 0.000 2.034 72 L HA -0.383 3.786 4.340 -0.285 0.000 0.217 72 L C 1.924 178.834 176.870 0.067 0.000 1.077 72 L CA 3.096 57.791 54.840 -0.241 0.000 0.769 72 L CB -0.843 40.938 42.059 -0.464 0.000 0.890 72 L HN -0.470 7.574 8.230 -0.310 0.000 0.435 73 Y N -2.673 117.566 120.300 -0.101 0.000 2.128 73 Y HA -0.402 4.128 4.550 -0.034 0.000 0.284 73 Y C 2.895 178.813 175.900 0.031 0.000 1.154 73 Y CA 1.379 59.459 58.100 -0.034 0.000 1.149 73 Y CB -1.465 36.970 38.460 -0.042 0.000 0.976 73 Y HN -0.542 7.619 8.280 -0.070 0.077 0.505 74 V N 0.322 120.351 119.914 0.191 0.000 2.324 74 V HA -0.540 3.657 4.120 0.129 0.000 0.250 74 V C 2.458 178.647 176.094 0.158 0.000 1.060 74 V CA 4.649 67.034 62.300 0.141 0.000 1.042 74 V CB -0.160 31.723 31.823 0.099 0.000 0.650 74 V HN -0.264 7.941 8.190 0.156 0.078 0.450 75 I N -1.180 119.463 120.570 0.123 0.000 2.252 75 I HA -0.604 3.591 4.170 0.041 0.000 0.245 75 I C 1.369 177.651 176.117 0.275 0.000 1.102 75 I CA 4.143 65.476 61.300 0.056 0.000 1.385 75 I CB -0.387 37.487 38.000 -0.211 0.000 1.064 75 I HN -0.492 7.682 8.210 0.096 0.094 0.414 76 D N -0.108 120.567 120.400 0.459 0.000 2.078 76 D HA -0.370 4.756 4.640 0.810 0.000 0.193 76 D C 2.334 178.820 176.300 0.310 0.000 0.990 76 D CA 3.844 58.214 54.000 0.616 0.000 0.827 76 D CB 0.066 41.226 40.800 0.601 0.000 0.975 76 D HN -0.346 8.191 8.370 0.403 0.074 0.451 77 S N -0.410 115.406 115.700 0.194 0.000 2.402 77 S HA -0.313 4.211 4.470 0.089 0.000 0.233 77 S C 2.494 177.136 174.600 0.070 0.000 1.030 77 S CA 3.683 61.946 58.200 0.104 0.000 1.003 77 S CB -0.083 63.161 63.200 0.073 0.000 0.813 77 S HN 0.126 8.554 8.310 0.197 0.000 0.477 78 I N 1.375 121.979 120.570 0.056 0.000 2.185 78 I HA -0.384 3.712 4.170 -0.124 0.000 0.235 78 I C 1.202 177.269 176.117 -0.084 0.000 1.069 78 I CA 3.730 64.970 61.300 -0.101 0.000 1.354 78 I CB 0.370 38.224 38.000 -0.244 0.000 1.093 78 I HN -0.729 7.432 8.210 0.112 0.116 0.411 79 V N 0.899 120.841 119.914 0.047 0.000 2.317 79 V HA -0.591 3.592 4.120 0.105 0.000 0.251 79 V C 2.791 178.899 176.094 0.023 0.000 1.065 79 V CA 4.357 66.700 62.300 0.071 0.000 1.049 79 V CB -0.375 31.488 31.823 0.066 0.000 0.651 79 V HN 0.048 8.321 8.190 0.138 0.000 0.450 80 R N -2.465 118.073 120.500 0.064 0.000 2.083 80 R HA -0.461 3.910 4.340 0.052 0.000 0.237 80 R C 2.615 178.964 176.300 0.082 0.000 1.137 80 R CA 3.909 60.052 56.100 0.072 0.000 0.951 80 R CB -0.334 30.027 30.300 0.101 0.000 0.851 80 R HN 0.255 8.578 8.270 0.108 0.012 0.434 81 Q N -1.228 118.617 119.800 0.075 0.000 1.941 81 Q HA -0.228 4.196 4.340 0.140 0.000 0.201 81 Q C 2.552 178.661 176.000 0.181 0.000 0.982 81 Q CA 2.543 58.417 55.803 0.119 0.000 0.839 81 Q CB -0.569 28.218 28.738 0.081 0.000 0.904 81 Q HN -0.490 7.734 8.270 0.051 0.076 0.427 82 S N -0.357 115.421 115.700 0.129 0.000 2.380 82 S HA -0.486 4.197 4.470 0.356 0.000 0.229 82 S C 1.956 176.662 174.600 0.176 0.000 1.043 82 S CA 3.495 61.802 58.200 0.178 0.000 1.038 82 S CB -0.693 62.570 63.200 0.104 0.000 0.872 82 S HN -0.105 8.226 8.310 0.035 0.000 0.456 83 R N 0.987 121.545 120.500 0.097 0.000 2.159 83 R HA -0.347 4.133 4.340 0.015 -0.132 0.237 83 R C 1.481 177.844 176.300 0.105 0.000 1.131 83 R CA 2.761 58.892 56.100 0.052 0.000 0.982 83 R CB -0.052 30.239 30.300 -0.014 0.000 0.868 83 R HN 0.005 8.209 8.270 0.075 0.111 0.453 84 H N -1.479 117.624 119.070 0.055 0.000 2.297 84 H HA -0.006 4.563 4.556 0.023 0.000 0.317 84 H C 2.727 178.086 175.328 0.052 0.000 1.062 84 H CA 2.327 58.400 56.048 0.041 0.000 1.431 84 H CB 0.682 30.462 29.762 0.029 0.000 1.452 84 H HN -0.082 8.174 8.280 0.237 0.165 0.565 85 Q N -0.852 118.980 119.800 0.053 0.000 2.012 85 Q HA -0.384 3.827 4.340 -0.215 0.000 0.211 85 Q C 1.914 177.795 176.000 -0.198 0.000 1.009 85 Q CA 2.991 58.747 55.803 -0.079 0.000 0.866 85 Q CB 0.139 28.940 28.738 0.105 0.000 0.945 85 Q HN 0.250 8.602 8.270 0.294 0.094 0.414 86 F N -4.477 115.421 119.950 -0.087 0.000 2.387 86 F HA -0.040 4.432 4.527 -0.092 0.000 0.294 86 F C 0.408 176.146 175.800 -0.103 0.000 1.093 86 F CA 0.891 58.838 58.000 -0.089 0.000 1.420 86 F CB 1.063 40.021 39.000 -0.070 0.000 1.086 86 F HN -0.678 7.965 8.300 0.573 0.000 0.531 87 G N -3.409 105.448 108.800 0.096 0.000 2.459 87 G HA2 -0.184 3.830 3.960 -0.022 0.000 0.685 87 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.685 87 G C -1.163 173.741 174.900 0.007 0.000 1.303 87 G CA -0.344 44.764 45.100 0.012 0.000 0.907 87 G HN -0.629 7.682 8.290 0.148 0.067 0.632 88 Q N 0.578 120.365 119.800 -0.021 0.000 2.046 88 Q HA -0.325 3.973 4.340 -0.070 0.000 0.200 88 Q C 0.300 176.259 176.000 -0.069 0.000 0.975 88 Q CA 2.484 58.254 55.803 -0.055 0.000 0.836 88 Q CB -0.308 28.396 28.738 -0.056 0.000 0.896 88 Q HN 0.509 8.767 8.270 -0.019 0.000 0.428 89 E N -2.783 117.386 120.200 -0.051 0.000 2.268 89 E HA -0.149 4.163 4.350 -0.063 0.000 0.195 89 E C 0.273 176.837 176.600 -0.060 0.000 0.995 89 E CA 1.222 57.589 56.400 -0.054 0.000 0.836 89 E CB -0.705 28.972 29.700 -0.039 0.000 0.763 89 E HN 0.176 8.513 8.360 -0.039 0.000 0.491 90 K N -2.834 117.539 120.400 -0.045 0.000 2.242 90 K HA 0.029 4.314 4.320 -0.060 0.000 0.200 90 K C 0.173 176.697 176.600 -0.127 0.000 1.050 90 K CA 0.036 56.296 56.287 -0.045 0.000 0.981 90 K CB -0.162 32.370 32.500 0.054 0.000 0.795 90 K HN -0.394 7.686 8.250 -0.028 0.152 0.477 91 D N 1.143 121.476 120.400 -0.111 0.000 2.567 91 D HA -0.223 4.314 4.640 -0.172 0.000 0.228 91 D C 0.393 176.501 176.300 -0.320 0.000 1.185 91 D CA 1.807 55.704 54.000 -0.172 0.000 0.874 91 D CB 1.203 41.933 40.800 -0.117 0.000 1.219 91 D HN -0.308 7.829 8.370 -0.062 0.196 0.494 92 V N -2.946 116.662 119.914 -0.510 0.000 3.431 92 V HA 0.095 3.843 4.120 -0.621 0.000 0.255 92 V C 0.297 175.918 176.094 -0.789 0.000 1.403 92 V CA 0.922 62.675 62.300 -0.911 0.000 1.101 92 V CB 1.562 32.248 31.823 -1.895 0.000 0.891 92 V HN -0.314 7.647 8.190 -0.383 0.000 0.446 93 F N 0.583 120.288 119.950 -0.409 0.000 2.293 93 F HA -0.097 4.149 4.527 -0.469 0.000 0.297 93 F C 1.447 177.215 175.800 -0.054 0.000 1.089 93 F CA 3.547 61.372 58.000 -0.291 0.000 1.377 93 F CB -0.919 38.051 39.000 -0.051 0.000 1.051 93 F HN -0.027 8.396 8.300 -0.159 -0.218 0.511 94 A N -0.238 122.629 122.820 0.079 0.000 1.845 94 A HA -0.088 4.205 4.320 -0.045 0.000 0.215 94 A C -1.114 176.473 177.584 0.005 0.000 1.195 94 A CA 4.697 56.665 52.037 -0.114 0.000 0.616 94 A CB -2.636 16.112 19.000 -0.420 0.000 0.832 94 A HN -0.416 7.969 8.150 0.012 -0.228 0.443 95 P HA 0.040 4.473 4.420 0.020 0.000 0.223 95 P C 1.394 178.716 177.300 0.037 0.000 1.151 95 P CA 1.413 64.505 63.100 -0.013 0.000 0.787 95 P CB -0.248 31.408 31.700 -0.073 0.000 0.788 96 R N -0.395 120.104 120.500 -0.002 0.000 2.075 96 R HA -0.207 4.139 4.340 0.011 0.000 0.226 96 R C 1.657 177.986 176.300 0.048 0.000 1.114 96 R CA 2.051 58.141 56.100 -0.017 0.000 0.972 96 R CB -0.864 29.407 30.300 -0.048 0.000 0.869 96 R HN -0.680 7.434 8.270 -0.059 0.120 0.437 97 F N -0.775 119.303 119.950 0.213 0.000 2.186 97 F HA 0.037 4.682 4.527 0.197 0.000 0.299 97 F C 2.025 177.929 175.800 0.175 0.000 1.090 97 F CA 1.458 59.594 58.000 0.227 0.000 1.307 97 F CB -0.113 39.072 39.000 0.308 0.000 1.019 97 F HN 0.211 8.484 8.300 0.145 0.114 0.489 98 S N -1.627 114.320 115.700 0.411 0.000 2.440 98 S HA -0.358 4.211 4.470 0.165 0.000 0.238 98 S C 1.676 176.367 174.600 0.152 0.000 1.010 98 S CA 3.224 61.580 58.200 0.261 0.000 0.972 98 S CB -0.886 62.498 63.200 0.306 0.000 0.774 98 S HN -0.195 8.393 8.310 0.463 0.000 0.501 99 N N 2.566 121.354 118.700 0.147 0.000 2.007 99 N HA -0.211 4.575 4.740 0.076 0.000 0.197 99 N C 0.773 176.339 175.510 0.094 0.000 1.050 99 N CA 2.392 55.500 53.050 0.097 0.000 0.856 99 N CB -0.265 38.267 38.487 0.076 0.000 1.050 99 N HN -0.438 7.892 8.380 0.171 0.152 0.423 100 N N -1.975 116.801 118.700 0.126 0.000 2.204 100 N HA 0.090 4.882 4.740 0.087 0.000 0.219 100 N C 0.206 175.800 175.510 0.139 0.000 1.151 100 N CA -0.307 52.814 53.050 0.117 0.000 0.867 100 N CB 0.448 39.005 38.487 0.118 0.000 1.043 100 N HN -0.452 8.025 8.380 0.161 0.000 0.516 101 I N 2.069 122.722 120.570 0.139 0.000 2.191 101 I HA -0.587 3.698 4.170 0.210 0.011 0.248 101 I C 0.618 176.776 176.117 0.068 0.000 1.061 101 I CA 3.865 65.222 61.300 0.095 0.000 1.329 101 I CB 0.160 38.101 38.000 -0.098 0.000 1.024 101 I HN 0.068 8.174 8.210 0.145 0.191 0.423 102 I N -2.488 118.099 120.570 0.029 0.000 2.099 102 I HA -0.479 3.708 4.170 0.028 0.000 0.239 102 I C 2.299 178.505 176.117 0.149 0.000 1.066 102 I CA 3.502 64.840 61.300 0.063 0.000 1.324 102 I CB -1.685 36.342 38.000 0.045 0.000 1.037 102 I HN -0.221 7.988 8.210 0.022 0.014 0.401 103 S N -0.614 115.160 115.700 0.124 0.000 2.402 103 S HA -0.368 4.168 4.470 0.111 0.000 0.233 103 S C 2.152 176.837 174.600 0.141 0.000 1.030 103 S CA 3.554 61.826 58.200 0.120 0.000 1.003 103 S CB -0.393 62.865 63.200 0.097 0.000 0.813 103 S HN -0.123 8.249 8.310 0.102 0.000 0.477 104 T N 3.806 118.472 114.554 0.186 0.000 2.737 104 T HA -0.255 4.170 4.350 0.124 0.000 0.265 104 T C 1.753 176.548 174.700 0.158 0.000 1.038 104 T CA 4.170 66.380 62.100 0.183 0.000 1.144 104 T CB -0.193 68.819 68.868 0.241 0.000 0.866 104 T HN -0.398 7.847 8.240 0.196 0.113 0.434 105 F N 1.646 121.567 119.950 -0.048 0.000 2.186 105 F HA -0.344 3.993 4.527 -0.317 0.000 0.299 105 F C 1.951 177.681 175.800 -0.117 0.000 1.090 105 F CA 2.970 60.859 58.000 -0.185 0.000 1.307 105 F CB -0.831 38.114 39.000 -0.093 0.000 1.019 105 F HN 0.225 8.760 8.300 0.518 0.075 0.489 106 Q N -1.901 118.055 119.800 0.260 0.000 2.133 106 Q HA -0.429 4.127 4.340 0.359 0.000 0.208 106 Q C 2.752 178.815 176.000 0.105 0.000 0.991 106 Q CA 3.336 59.274 55.803 0.226 0.000 0.867 106 Q CB -0.757 28.077 28.738 0.160 0.000 0.911 106 Q HN 0.449 8.888 8.270 0.282 0.000 0.417 107 N N -2.389 116.330 118.700 0.032 0.000 2.459 107 N HA -0.153 4.584 4.740 -0.004 0.000 0.181 107 N C 1.320 176.773 175.510 -0.095 0.000 1.046 107 N CA 1.658 54.693 53.050 -0.024 0.000 0.904 107 N CB -0.266 38.201 38.487 -0.033 0.000 0.964 107 N HN -0.614 7.788 8.380 0.049 0.007 0.444 108 L N -1.972 119.139 121.223 -0.187 0.000 2.298 108 L HA -0.061 4.127 4.340 -0.253 0.000 0.209 108 L C 1.610 178.320 176.870 -0.267 0.000 1.084 108 L CA 2.077 56.723 54.840 -0.324 0.000 0.816 108 L CB 0.190 41.895 42.059 -0.590 0.000 0.967 108 L HN -0.126 7.797 8.230 -0.179 0.199 0.460 109 Y N -1.792 118.469 120.300 -0.065 0.000 2.578 109 Y HA -0.082 4.433 4.550 -0.058 0.000 0.297 109 Y C 1.951 177.830 175.900 -0.035 0.000 1.176 109 Y CA 0.823 58.900 58.100 -0.038 0.000 1.315 109 Y CB -1.352 37.117 38.460 0.015 0.000 1.031 109 Y HN 0.346 8.373 8.280 -0.105 0.190 0.524 110 R N -2.539 118.006 120.500 0.075 0.000 2.189 110 R HA -0.215 4.157 4.340 0.054 0.000 0.218 110 R C 0.129 176.434 176.300 0.008 0.000 1.074 110 R CA 0.926 57.047 56.100 0.036 0.000 0.991 110 R CB -0.530 29.773 30.300 0.005 0.000 0.883 110 R HN -0.198 7.998 8.270 0.023 0.088 0.457 111 C N 0.111 119.404 119.300 -0.012 0.000 2.740 111 C HA -0.089 4.447 4.460 -0.046 -0.104 0.399 111 C C -0.299 174.683 174.990 -0.014 0.000 1.257 111 C CA -1.802 57.196 59.018 -0.033 0.000 1.844 111 C CB -1.316 26.389 27.740 -0.058 0.000 2.682 111 C HN -0.759 7.418 8.230 -0.022 0.040 0.661 112 P HA -0.251 4.159 4.420 -0.015 0.000 0.221 112 P C -0.334 176.959 177.300 -0.012 0.000 1.141 112 P CA 1.278 64.366 63.100 -0.019 0.000 0.794 112 P CB 0.164 31.847 31.700 -0.029 0.000 0.764 113 G N -3.727 105.068 108.800 -0.008 0.000 2.391 113 G HA2 -0.300 3.671 3.960 0.018 0.000 0.204 113 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.204 113 G C 0.280 175.176 174.900 -0.006 0.000 1.012 113 G CA -0.214 44.886 45.100 0.001 0.000 0.651 113 G HN -0.060 8.154 8.290 -0.014 0.068 0.494 114 D N 1.234 121.624 120.400 -0.018 0.000 2.378 114 D HA -0.063 4.567 4.640 -0.016 0.000 0.227 114 D C -0.064 176.217 176.300 -0.031 0.000 1.012 114 D CA 1.902 55.889 54.000 -0.023 0.000 0.905 114 D CB -0.747 40.037 40.800 -0.027 0.000 0.895 114 D HN 0.500 8.786 8.370 -0.022 0.070 0.532 115 D N -2.506 117.871 120.400 -0.038 0.000 2.441 115 D HA 0.156 4.759 4.640 -0.063 0.000 0.210 115 D C 1.190 177.461 176.300 -0.049 0.000 1.102 115 D CA 0.575 54.537 54.000 -0.063 0.000 0.840 115 D CB 0.802 41.542 40.800 -0.101 0.000 0.990 115 D HN 0.104 8.352 8.370 -0.030 0.104 0.505 116 K N 1.407 121.808 120.400 0.000 0.000 2.103 116 K HA -0.368 4.001 4.320 0.082 0.000 0.207 116 K C 1.609 178.238 176.600 0.048 0.000 1.048 116 K CA 3.379 59.704 56.287 0.065 0.000 0.930 116 K CB -0.259 32.301 32.500 0.101 0.000 0.716 116 K HN -0.453 7.668 8.250 0.003 0.131 0.444 117 S N -1.117 114.595 115.700 0.020 0.000 2.374 117 S HA -0.277 4.209 4.470 0.027 0.000 0.227 117 S C 2.008 176.619 174.600 0.018 0.000 1.037 117 S CA 3.415 61.626 58.200 0.018 0.000 1.024 117 S CB -0.458 62.746 63.200 0.007 0.000 0.861 117 S HN 0.114 8.415 8.310 0.009 0.014 0.456 118 K N -0.768 119.633 120.400 0.001 0.000 2.362 118 K HA -0.169 4.211 4.320 0.101 0.000 0.200 118 K C 2.605 179.211 176.600 0.010 0.000 1.046 118 K CA 2.375 58.684 56.287 0.035 0.000 0.952 118 K CB -0.287 32.191 32.500 -0.037 0.000 0.753 118 K HN -0.572 7.562 8.250 -0.020 0.104 0.466 119 I N -0.871 119.660 120.570 -0.065 0.000 2.731 119 I HA -0.190 3.834 4.170 -0.244 0.000 0.260 119 I C 1.147 177.251 176.117 -0.022 0.000 1.138 119 I CA 2.955 64.164 61.300 -0.152 0.000 1.461 119 I CB 0.635 38.471 38.000 -0.272 0.000 1.128 119 I HN 0.024 8.014 8.210 -0.037 0.199 0.438 120 V N -1.781 118.179 119.914 0.077 0.000 2.871 120 V HA -0.144 4.073 4.120 0.160 0.000 0.256 120 V C 1.252 177.355 176.094 0.015 0.000 1.082 120 V CA 3.116 65.472 62.300 0.095 0.000 1.105 120 V CB -0.218 31.659 31.823 0.090 0.000 0.713 120 V HN 0.403 8.536 8.190 0.075 0.102 0.473 121 R N 0.029 120.522 120.500 -0.010 0.000 2.115 121 R HA -0.215 4.111 4.340 -0.023 0.000 0.230 121 R C 2.037 178.271 176.300 -0.111 0.000 1.111 121 R CA 3.312 59.390 56.100 -0.037 0.000 0.976 121 R CB -0.755 29.534 30.300 -0.020 0.000 0.870 121 R HN -0.225 8.017 8.270 0.005 0.030 0.445 122 V N -0.079 119.719 119.914 -0.194 0.000 2.358 122 V HA -0.428 3.455 4.120 -0.394 0.000 0.246 122 V C 1.660 177.406 176.094 -0.581 0.000 1.047 122 V CA 3.706 65.731 62.300 -0.459 0.000 1.035 122 V CB -0.192 31.252 31.823 -0.632 0.000 0.658 122 V HN -0.561 7.529 8.190 -0.136 0.019 0.452 123 L N -1.142 119.885 121.223 -0.326 0.000 2.042 123 L HA -0.492 3.807 4.340 -0.067 0.000 0.210 123 L C 2.014 178.910 176.870 0.045 0.000 1.076 123 L CA 3.326 58.116 54.840 -0.083 0.000 0.749 123 L CB -1.028 41.066 42.059 0.059 0.000 0.893 123 L HN -0.740 7.362 8.230 -0.214 0.000 0.432 124 N N -0.919 117.785 118.700 0.007 0.000 2.223 124 N HA -0.273 4.508 4.740 0.068 0.000 0.185 124 N C 2.529 178.079 175.510 0.067 0.000 1.016 124 N CA 3.523 56.599 53.050 0.042 0.000 0.863 124 N CB -0.024 38.473 38.487 0.018 0.000 0.983 124 N HN -0.675 7.687 8.380 -0.030 0.000 0.429 125 L N -0.258 120.984 121.223 0.032 0.000 2.131 125 L HA -0.264 4.124 4.340 0.079 0.000 0.206 125 L C 1.730 178.754 176.870 0.258 0.000 1.087 125 L CA 2.862 57.753 54.840 0.085 0.000 0.767 125 L CB -0.366 41.701 42.059 0.014 0.000 0.917 125 L HN -0.941 7.144 8.230 -0.049 0.116 0.441 126 W N -1.142 120.237 121.300 0.132 0.000 2.333 126 W HA -0.347 4.429 4.660 0.193 0.000 0.316 126 W C 2.709 179.326 176.519 0.164 0.000 1.215 126 W CA 2.369 59.834 57.345 0.201 0.000 1.278 126 W CB -1.059 28.594 29.460 0.321 0.000 1.154 126 W HN 0.364 8.584 8.180 0.192 0.075 0.486 127 Q N -1.475 118.557 119.800 0.386 0.000 2.234 127 Q HA -0.352 4.134 4.340 0.244 0.000 0.206 127 Q C 2.485 178.586 176.000 0.168 0.000 0.980 127 Q CA 2.867 58.814 55.803 0.240 0.000 0.869 127 Q CB -0.108 28.738 28.738 0.180 0.000 0.912 127 Q HN -0.210 8.294 8.270 0.389 0.000 0.436 128 K N -1.195 119.303 120.400 0.162 0.000 2.005 128 K HA -0.144 4.230 4.320 0.091 0.000 0.206 128 K C 1.785 178.449 176.600 0.107 0.000 1.044 128 K CA 2.343 58.698 56.287 0.112 0.000 0.942 128 K CB -0.207 32.349 32.500 0.092 0.000 0.727 128 K HN -0.795 7.428 8.250 0.193 0.143 0.439 129 N N -2.392 116.390 118.700 0.136 0.000 2.573 129 N HA -0.156 4.632 4.740 0.080 0.000 0.187 129 N C -0.776 174.783 175.510 0.082 0.000 1.107 129 N CA 1.863 54.978 53.050 0.109 0.000 0.918 129 N CB 0.380 38.949 38.487 0.138 0.000 0.966 129 N HN 0.094 8.475 8.380 0.179 0.106 0.448 130 N N -6.733 112.025 118.700 0.097 0.000 2.818 130 N HA -0.388 4.397 4.740 0.074 0.000 0.250 130 N C -0.321 175.180 175.510 -0.014 0.000 1.108 130 N CA 1.026 54.108 53.050 0.053 0.000 0.745 130 N CB -2.605 35.897 38.487 0.026 0.000 1.104 130 N HN -0.089 8.182 8.380 0.135 0.190 0.557 131 V N -2.845 117.067 119.914 -0.004 0.000 2.427 131 V HA -0.351 3.580 4.120 -0.314 0.000 0.248 131 V C -0.315 175.419 176.094 -0.600 0.000 1.051 131 V CA 3.926 66.059 62.300 -0.279 0.000 1.048 131 V CB 0.260 31.910 31.823 -0.288 0.000 0.666 131 V HN -0.170 7.980 8.190 0.125 0.115 0.456 132 F N -4.703 115.208 119.950 -0.065 0.000 2.599 132 F HA 0.205 4.687 4.527 -0.075 0.000 0.311 132 F C -1.634 174.181 175.800 0.024 0.000 1.076 132 F CA -1.873 56.099 58.000 -0.046 0.000 0.937 132 F CB 4.271 43.238 39.000 -0.055 0.000 1.282 132 F HN -0.942 7.491 8.300 0.222 0.000 0.460 133 K N 0.359 120.880 120.400 0.202 0.000 2.295 133 K HA 0.094 4.473 4.320 0.099 0.000 0.270 133 K C 0.819 177.501 176.600 0.136 0.000 1.011 133 K CA 0.157 56.521 56.287 0.128 0.000 0.953 133 K CB 1.233 33.785 32.500 0.087 0.000 0.956 133 K HN 0.174 8.554 8.250 0.218 0.000 0.477 134 S N 2.512 118.273 115.700 0.102 0.000 2.419 134 S HA -0.399 4.135 4.470 0.106 0.000 0.235 134 S C 2.029 176.669 174.600 0.067 0.000 1.019 134 S CA 3.112 61.364 58.200 0.087 0.000 0.982 134 S CB -0.449 62.791 63.200 0.067 0.000 0.789 134 S HN 0.492 8.854 8.310 0.086 0.000 0.490 135 E N 1.477 121.713 120.200 0.060 0.000 2.338 135 E HA -0.163 4.208 4.350 0.035 0.000 0.197 135 E C 0.432 177.056 176.600 0.040 0.000 1.007 135 E CA 1.822 58.248 56.400 0.043 0.000 0.849 135 E CB -0.622 29.101 29.700 0.039 0.000 0.774 135 E HN 0.396 8.763 8.360 0.064 0.031 0.506 136 I N -2.975 117.630 120.570 0.057 0.000 3.172 136 I HA -0.212 3.965 4.170 0.012 0.000 0.278 136 I C 1.027 177.136 176.117 -0.013 0.000 1.174 136 I CA 2.308 63.627 61.300 0.031 0.000 1.445 136 I CB 1.575 39.624 38.000 0.081 0.000 1.175 136 I HN -0.313 7.752 8.210 0.083 0.195 0.447 137 I N -0.171 120.423 120.570 0.040 0.000 2.480 137 I HA -0.442 3.706 4.170 -0.037 0.000 0.251 137 I C 1.246 177.377 176.117 0.024 0.000 1.124 137 I CA 3.297 64.619 61.300 0.037 0.000 1.444 137 I CB -0.180 37.906 38.000 0.144 0.000 1.098 137 I HN -0.124 8.140 8.210 0.089 0.000 0.428 138 Q N 1.271 121.092 119.800 0.034 0.000 2.103 138 Q HA -0.257 4.102 4.340 0.031 0.000 0.213 138 Q C -0.788 175.215 176.000 0.004 0.000 1.008 138 Q CA 4.806 60.623 55.803 0.024 0.000 0.879 138 Q CB -2.297 26.454 28.738 0.023 0.000 0.946 138 Q HN 0.355 8.534 8.270 0.048 0.119 0.413 139 P HA -0.116 4.293 4.420 -0.019 0.000 0.216 139 P C 1.167 178.450 177.300 -0.028 0.000 1.153 139 P CA 2.323 65.411 63.100 -0.020 0.000 0.844 139 P CB -0.446 31.242 31.700 -0.021 0.000 0.787 140 L N -2.631 118.565 121.223 -0.045 0.000 2.187 140 L HA -0.395 3.963 4.340 0.031 0.000 0.213 140 L C 2.330 179.251 176.870 0.085 0.000 1.100 140 L CA 2.621 57.448 54.840 -0.022 0.000 0.765 140 L CB -0.488 41.416 42.059 -0.259 0.000 0.904 140 L HN -0.847 7.268 8.230 -0.063 0.077 0.437 141 L N -4.038 117.206 121.223 0.036 0.000 2.156 141 L HA -0.338 4.052 4.340 0.085 0.000 0.208 141 L C 2.204 179.049 176.870 -0.041 0.000 1.095 141 L CA 2.728 57.588 54.840 0.033 0.000 0.770 141 L CB -0.352 41.725 42.059 0.030 0.000 0.914 141 L HN 0.218 8.328 8.230 0.015 0.129 0.439 142 D N -0.206 120.154 120.400 -0.066 0.000 2.149 142 D HA -0.110 4.478 4.640 -0.087 0.000 0.206 142 D C 2.133 178.313 176.300 -0.199 0.000 0.967 142 D CA 2.694 56.634 54.000 -0.100 0.000 0.848 142 D CB 0.387 41.149 40.800 -0.063 0.000 0.998 142 D HN -0.641 7.570 8.370 -0.042 0.134 0.474 143 M N -1.615 117.845 119.600 -0.232 0.000 2.153 143 M HA -0.548 3.800 4.480 -0.221 0.000 0.253 143 M C 2.300 178.133 176.300 -0.778 0.000 1.081 143 M CA 3.810 58.883 55.300 -0.379 0.000 1.076 143 M CB -0.339 32.120 32.600 -0.235 0.000 1.350 143 M HN 0.090 8.296 8.290 -0.139 0.000 0.401 144 A N -2.584 119.631 122.820 -1.007 0.000 1.898 144 A HA -0.325 3.247 4.320 -1.247 0.000 0.216 144 A C 2.098 179.488 177.584 -0.324 0.000 1.181 144 A CA 2.631 54.162 52.037 -0.845 0.000 0.620 144 A CB -0.922 17.872 19.000 -0.343 0.000 0.819 144 A HN -0.332 7.356 8.150 -0.728 0.025 0.442 145 A N -1.501 121.188 122.820 -0.219 0.000 1.930 145 A HA -0.151 4.114 4.320 -0.091 0.000 0.217 145 A C 0.539 178.058 177.584 -0.109 0.000 1.175 145 A CA 0.867 52.832 52.037 -0.120 0.000 0.627 145 A CB 0.276 19.226 19.000 -0.084 0.000 0.815 145 A HN -0.046 7.871 8.150 -0.230 0.095 0.443 146 G N -0.932 107.787 108.800 -0.136 0.000 2.587 146 G HA2 -0.314 3.585 3.960 -0.101 0.000 0.245 146 G HA3 -0.314 3.596 3.960 -0.083 0.000 0.245 146 G C -0.677 174.186 174.900 -0.060 0.000 0.959 146 G CA 0.089 45.132 45.100 -0.095 0.000 1.268 146 G HN -0.281 7.887 8.290 -0.181 0.013 0.448 147 S N 3.239 118.907 115.700 -0.053 0.000 3.614 147 S HA -0.397 4.053 4.470 -0.033 0.000 0.360 147 S C -0.318 174.262 174.600 -0.033 0.000 1.023 147 S CA 1.003 59.181 58.200 -0.036 0.000 1.114 147 S CB -0.384 62.800 63.200 -0.027 0.000 0.907 147 S HN 0.266 8.539 8.310 -0.061 0.000 0.470 148 G N -0.756 108.020 108.800 -0.039 0.000 2.690 148 G HA2 -0.154 3.787 3.960 -0.032 0.000 0.686 148 G HA3 -0.154 3.791 3.960 -0.025 0.000 0.686 148 G C -3.078 171.802 174.900 -0.034 0.000 1.277 148 G CA -0.725 44.355 45.100 -0.032 0.000 0.799 148 G HN -0.265 7.989 8.290 -0.049 0.006 0.613 149 P HA -0.009 4.393 4.420 -0.031 0.000 0.271 149 P C -0.119 177.168 177.300 -0.021 0.000 1.216 149 P CA -0.640 62.444 63.100 -0.026 0.000 0.776 149 P CB 0.949 32.637 31.700 -0.020 0.000 0.881 150 S N 2.453 118.141 115.700 -0.020 0.000 2.519 150 S HA -0.087 4.373 4.470 -0.016 0.000 0.310 150 S C -0.147 174.445 174.600 -0.013 0.000 1.201 150 S CA 0.671 58.861 58.200 -0.016 0.000 1.179 150 S CB -0.347 62.844 63.200 -0.015 0.000 1.104 150 S HN 0.223 8.520 8.310 -0.022 0.000 0.527 151 S N 6.930 122.623 115.700 -0.012 0.000 2.448 151 S HA 0.276 4.740 4.470 -0.009 0.000 0.320 151 S C -0.760 173.835 174.600 -0.008 0.000 1.071 151 S CA -0.230 57.964 58.200 -0.010 0.000 1.113 151 S CB 0.470 63.664 63.200 -0.009 0.000 0.972 151 S HN 0.173 8.476 8.310 -0.012 0.000 0.465 152 G N 0.000 108.795 108.800 -0.008 0.000 5.446 152 G HA2 0.000 nan 3.960 nan 0.000 0.244 152 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 152 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 152 G HN 0.000 8.285 8.290 -0.008 0.000 0.925