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 2eo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPFN STFADQEAEL LGKPWYAGAC DRKSAEEALH RSNKDGSFLI DATA SEQUENCE RKSSGHDSKQ PYTLVAFFNK RVYNIPVRFI EATKQYALGK KKNGEEYFGS DATA SEQUENCE VVEIVNSHQH NPLVLIDSQN NTKDSTRLKY AVKVSSGPSS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.132 45.100 0.052 0.000 0.502 2 S N 0.593 116.322 115.700 0.050 0.000 2.359 2 S HA -0.181 4.309 4.470 0.033 0.000 0.223 2 S C 1.142 175.772 174.600 0.051 0.000 1.039 2 S CA 2.318 60.542 58.200 0.042 0.000 1.042 2 S CB 0.149 63.369 63.200 0.034 0.000 0.915 2 S HN -0.022 8.318 8.310 0.050 0.000 0.439 3 S N 1.512 117.253 115.700 0.069 0.000 2.387 3 S HA -0.025 4.498 4.470 0.088 0.000 0.221 3 S C 0.509 175.178 174.600 0.114 0.000 1.041 3 S CA 0.498 58.752 58.200 0.089 0.000 0.959 3 S CB 0.362 63.613 63.200 0.084 0.000 0.843 3 S HN 0.094 8.446 8.310 0.071 0.000 0.488 4 G N 0.146 109.011 108.800 0.109 0.000 2.554 4 G HA2 -0.109 3.941 3.960 0.150 0.000 0.238 4 G HA3 -0.109 3.913 3.960 0.103 0.000 0.238 4 G C -1.803 173.161 174.900 0.107 0.000 1.259 4 G CA 0.214 45.386 45.100 0.119 0.000 0.843 4 G HN -0.445 7.906 8.290 0.102 0.000 0.582 5 S N -1.227 114.552 115.700 0.132 0.000 2.597 5 S HA -0.026 4.519 4.470 0.125 0.000 0.274 5 S C -0.614 174.072 174.600 0.143 0.000 1.132 5 S CA -0.832 57.434 58.200 0.111 0.000 0.835 5 S CB 1.549 64.758 63.200 0.016 0.000 1.092 5 S HN -0.188 8.219 8.310 0.161 0.000 0.457 6 S N 3.407 119.177 115.700 0.118 0.000 2.558 6 S HA -0.193 4.358 4.470 0.135 0.000 0.297 6 S C 1.106 175.768 174.600 0.103 0.000 1.283 6 S CA 1.540 59.800 58.200 0.100 0.000 1.044 6 S CB 0.300 63.523 63.200 0.038 0.000 0.789 6 S HN 0.148 8.514 8.310 0.094 0.000 0.500 7 G N 2.001 110.866 108.800 0.110 0.000 2.733 7 G HA2 -0.164 3.855 3.960 0.098 0.000 0.686 7 G HA3 -0.164 3.871 3.960 0.125 0.000 0.686 7 G C -1.480 173.518 174.900 0.164 0.000 1.373 7 G CA -0.749 44.425 45.100 0.123 0.000 0.838 7 G HN -0.022 8.328 8.290 0.099 0.000 0.588 8 P HA 0.024 4.516 4.420 0.120 0.000 0.239 8 P C 0.713 178.098 177.300 0.141 0.000 1.184 8 P CA -0.040 63.135 63.100 0.124 0.000 0.760 8 P CB 0.289 32.038 31.700 0.082 0.000 0.884 9 F N 1.780 121.753 119.950 0.038 0.000 2.053 9 F HA -0.419 4.122 4.527 0.024 0.000 0.295 9 F C -0.587 175.228 175.800 0.024 0.000 1.102 9 F CA 2.876 60.894 58.000 0.029 0.000 1.225 9 F CB 0.147 39.166 39.000 0.031 0.000 0.961 9 F HN 0.129 8.508 8.300 0.318 0.113 0.495 10 N N -0.771 118.048 118.700 0.199 0.000 2.511 10 N HA 0.185 4.894 4.740 -0.051 0.000 0.249 10 N C -1.333 174.210 175.510 0.056 0.000 0.971 10 N CA 0.006 53.101 53.050 0.076 0.000 0.938 10 N CB 0.144 38.727 38.487 0.160 0.000 1.131 10 N HN -0.146 8.423 8.380 0.315 0.000 0.505 11 S N 5.684 121.379 115.700 -0.007 0.000 2.062 11 S HA 0.317 4.837 4.470 0.084 0.000 0.163 11 S C 0.279 174.846 174.600 -0.054 0.000 1.612 11 S CA -0.458 57.753 58.200 0.019 0.000 1.251 11 S CB 0.670 63.890 63.200 0.033 0.000 1.174 11 S HN 0.414 8.691 8.310 -0.056 0.000 0.428 12 T N 3.859 118.296 114.554 -0.194 0.000 2.668 12 T HA -0.240 3.996 4.350 -0.191 0.000 0.258 12 T C 1.415 175.953 174.700 -0.270 0.000 1.051 12 T CA 3.104 65.010 62.100 -0.322 0.000 1.155 12 T CB 0.455 68.981 68.868 -0.571 0.000 0.864 12 T HN -0.054 8.050 8.240 -0.226 0.000 0.413 13 F N 0.214 120.125 119.950 -0.066 0.000 2.063 13 F HA -0.337 4.188 4.527 -0.003 0.000 0.298 13 F C 2.125 177.952 175.800 0.045 0.000 1.109 13 F CA 2.696 60.686 58.000 -0.017 0.000 1.212 13 F CB -1.828 37.139 39.000 -0.055 0.000 0.973 13 F HN -0.286 7.357 8.300 -1.096 0.000 0.480 14 A N -1.514 121.440 122.820 0.223 0.000 1.923 14 A HA -0.475 3.940 4.320 0.159 0.000 0.222 14 A C 1.942 179.577 177.584 0.085 0.000 1.258 14 A CA 3.085 55.205 52.037 0.138 0.000 0.670 14 A CB -1.171 17.884 19.000 0.092 0.000 0.834 14 A HN 0.144 8.445 8.150 0.252 0.000 0.470 15 D N -1.953 118.474 120.400 0.045 0.000 2.133 15 D HA -0.393 4.253 4.640 0.010 0.000 0.192 15 D C 2.741 179.054 176.300 0.022 0.000 1.001 15 D CA 3.446 57.457 54.000 0.018 0.000 0.844 15 D CB -0.509 40.289 40.800 -0.003 0.000 0.944 15 D HN -0.404 7.988 8.370 0.029 -0.005 0.447 16 Q N -2.448 117.384 119.800 0.054 0.000 2.096 16 Q HA -0.315 4.028 4.340 0.005 0.000 0.204 16 Q C 2.618 178.602 176.000 -0.027 0.000 0.982 16 Q CA 2.654 58.478 55.803 0.035 0.000 0.850 16 Q CB -0.358 28.449 28.738 0.115 0.000 0.901 16 Q HN -0.040 8.186 8.270 0.078 0.091 0.422 17 E N -0.264 119.952 120.200 0.026 0.000 2.097 17 E HA -0.325 3.919 4.350 -0.177 0.000 0.196 17 E C 1.790 178.308 176.600 -0.137 0.000 1.000 17 E CA 2.784 59.145 56.400 -0.064 0.000 0.804 17 E CB -0.451 29.280 29.700 0.052 0.000 0.740 17 E HN -0.443 7.880 8.360 0.112 0.104 0.454 18 A N -2.133 120.647 122.820 -0.067 0.000 1.948 18 A HA -0.237 4.043 4.320 -0.067 0.000 0.220 18 A C 0.870 178.393 177.584 -0.102 0.000 1.177 18 A CA 2.526 54.521 52.037 -0.070 0.000 0.636 18 A CB -0.412 18.567 19.000 -0.035 0.000 0.815 18 A HN -0.517 7.523 8.150 -0.025 0.095 0.449 19 E N -3.342 116.793 120.200 -0.107 0.000 2.394 19 E HA -0.022 4.274 4.350 -0.090 0.000 0.191 19 E C -0.258 176.239 176.600 -0.171 0.000 1.044 19 E CA 0.168 56.505 56.400 -0.104 0.000 0.939 19 E CB -0.241 29.425 29.700 -0.057 0.000 1.089 19 E HN -0.395 7.785 8.360 -0.091 0.125 0.456 20 L N -3.072 117.961 121.223 -0.317 0.000 2.885 20 L HA 0.124 4.183 4.340 -0.468 0.000 0.251 20 L C -0.382 176.026 176.870 -0.771 0.000 1.071 20 L CA 0.148 54.631 54.840 -0.595 0.000 0.956 20 L CB 2.288 43.862 42.059 -0.807 0.000 1.483 20 L HN 0.118 7.972 8.230 -0.291 0.202 0.525 21 L N -1.075 119.837 121.223 -0.518 0.000 2.513 21 L HA -0.301 3.902 4.340 -0.228 0.000 0.272 21 L C 0.619 177.371 176.870 -0.196 0.000 1.187 21 L CA 1.633 56.305 54.840 -0.279 0.000 0.895 21 L CB -0.214 41.769 42.059 -0.125 0.000 1.147 21 L HN -0.246 7.744 8.230 -0.400 0.000 0.483 22 G N 1.525 110.248 108.800 -0.128 0.000 2.349 22 G HA2 -0.302 3.605 3.960 -0.088 0.000 0.213 22 G HA3 -0.302 3.581 3.960 -0.129 0.000 0.213 22 G C -0.122 174.645 174.900 -0.223 0.000 1.044 22 G CA -0.494 44.524 45.100 -0.136 0.000 0.633 22 G HN 0.444 8.721 8.290 -0.021 0.000 0.506 23 K N 2.475 122.630 120.400 -0.409 0.000 2.569 23 K HA -0.056 3.987 4.320 -0.461 0.000 0.280 23 K C -0.279 175.973 176.600 -0.580 0.000 0.984 23 K CA -1.237 54.627 56.287 -0.704 0.000 1.064 23 K CB -0.896 30.591 32.500 -1.688 0.000 0.866 23 K HN -0.618 7.291 8.250 -0.437 0.079 0.492 24 P HA -0.003 4.323 4.420 -0.155 0.000 0.239 24 P C -1.257 175.947 177.300 -0.159 0.000 1.184 24 P CA 1.142 64.130 63.100 -0.186 0.000 0.760 24 P CB 0.364 32.036 31.700 -0.047 0.000 0.884 25 W N -9.692 111.546 121.300 -0.104 0.000 2.901 25 W HA 0.131 4.586 4.660 -0.341 0.000 0.281 25 W C -1.334 175.175 176.519 -0.018 0.000 1.167 25 W CA -2.376 54.834 57.345 -0.224 0.000 1.506 25 W CB 0.132 29.330 29.460 -0.437 0.000 0.985 25 W HN -0.691 6.794 8.180 -1.007 0.091 0.590 26 Y N 4.350 124.371 120.300 -0.465 0.000 2.730 26 Y HA -0.267 4.405 4.550 0.017 -0.111 0.357 26 Y C -0.615 175.212 175.900 -0.121 0.000 1.167 26 Y CA 0.614 58.533 58.100 -0.302 0.000 1.579 26 Y CB -1.597 36.490 38.460 -0.622 0.000 1.262 26 Y HN -0.938 6.721 8.280 -0.848 0.112 0.510 27 A N 5.673 128.320 122.820 -0.288 0.000 2.067 27 A HA -0.203 3.988 4.320 -0.214 0.000 0.219 27 A C -0.328 176.944 177.584 -0.520 0.000 1.158 27 A CA 0.986 52.847 52.037 -0.294 0.000 0.661 27 A CB 0.559 19.486 19.000 -0.122 0.000 0.801 27 A HN 0.499 8.510 8.150 -0.068 0.099 0.452 28 G N -2.027 106.090 108.800 -1.137 0.000 2.598 28 G HA2 -0.330 2.588 3.960 -1.736 0.000 0.244 28 G HA3 -0.330 3.222 3.960 -0.680 0.000 0.244 28 G C -0.559 174.137 174.900 -0.341 0.000 1.302 28 G CA -0.193 44.297 45.100 -1.017 0.000 0.903 28 G HN -0.692 6.624 8.290 -1.553 0.042 0.575 29 A N 1.505 124.236 122.820 -0.148 0.000 2.728 29 A HA 0.036 4.339 4.320 -0.029 0.000 0.258 29 A C -0.579 176.972 177.584 -0.054 0.000 1.454 29 A CA -0.516 51.491 52.037 -0.050 0.000 1.146 29 A CB -1.512 17.487 19.000 -0.001 0.000 0.985 29 A HN 0.195 8.270 8.150 -0.125 0.000 0.603 30 C N 0.376 119.626 119.300 -0.083 0.000 2.466 30 C HA 0.006 4.438 4.460 -0.047 0.000 0.379 30 C C -0.167 174.805 174.990 -0.030 0.000 1.251 30 C CA -0.436 58.547 59.018 -0.058 0.000 2.263 30 C CB 1.539 29.233 27.740 -0.077 0.000 2.511 30 C HN -0.541 7.499 8.230 -0.126 0.114 0.573 31 D N 3.891 124.280 120.400 -0.019 0.000 2.548 31 D HA -0.141 4.498 4.640 -0.002 0.000 0.231 31 D C 1.006 177.308 176.300 0.003 0.000 1.142 31 D CA 1.194 55.191 54.000 -0.005 0.000 0.866 31 D CB 1.143 41.941 40.800 -0.003 0.000 1.190 31 D HN 0.241 8.599 8.370 -0.022 0.000 0.469 32 R N 4.804 125.312 120.500 0.013 0.000 2.083 32 R HA -0.404 3.954 4.340 0.029 0.000 0.237 32 R C 1.740 178.058 176.300 0.030 0.000 1.137 32 R CA 3.770 59.885 56.100 0.026 0.000 0.951 32 R CB 0.221 30.539 30.300 0.031 0.000 0.851 32 R HN 0.367 8.645 8.270 0.013 0.000 0.434 33 K N -1.024 119.392 120.400 0.027 0.000 2.044 33 K HA -0.278 4.069 4.320 0.044 0.000 0.210 33 K C 2.179 178.799 176.600 0.032 0.000 1.049 33 K CA 3.677 59.984 56.287 0.033 0.000 0.927 33 K CB -0.691 31.823 32.500 0.023 0.000 0.713 33 K HN 0.303 8.566 8.250 0.021 0.000 0.443 34 S N -1.618 114.091 115.700 0.015 0.000 2.374 34 S HA -0.378 4.097 4.470 0.007 0.000 0.227 34 S C 1.778 176.382 174.600 0.006 0.000 1.037 34 S CA 3.546 61.749 58.200 0.005 0.000 1.024 34 S CB -0.282 62.912 63.200 -0.010 0.000 0.861 34 S HN 0.028 8.344 8.310 0.010 0.000 0.456 35 A N 0.282 123.109 122.820 0.011 0.000 1.917 35 A HA -0.388 3.931 4.320 -0.002 0.000 0.219 35 A C 1.950 179.551 177.584 0.028 0.000 1.182 35 A CA 3.151 55.198 52.037 0.016 0.000 0.633 35 A CB -0.781 18.239 19.000 0.033 0.000 0.819 35 A HN -0.359 7.709 8.150 0.012 0.089 0.448 36 E N -1.639 118.593 120.200 0.053 0.000 2.072 36 E HA -0.351 4.030 4.350 0.052 0.000 0.191 36 E C 2.442 179.105 176.600 0.105 0.000 0.985 36 E CA 3.000 59.449 56.400 0.081 0.000 0.801 36 E CB -0.249 29.531 29.700 0.133 0.000 0.750 36 E HN -0.533 7.767 8.360 0.054 0.092 0.452 37 E N 0.370 120.627 120.200 0.096 0.000 2.023 37 E HA -0.443 3.998 4.350 0.151 0.000 0.196 37 E C 2.487 179.094 176.600 0.012 0.000 1.003 37 E CA 3.289 59.737 56.400 0.081 0.000 0.809 37 E CB -0.221 29.501 29.700 0.036 0.000 0.755 37 E HN -0.136 8.199 8.360 0.073 0.069 0.449 38 A N -1.950 120.853 122.820 -0.029 0.000 2.032 38 A HA -0.242 4.031 4.320 -0.078 0.000 0.221 38 A C 2.319 179.806 177.584 -0.162 0.000 1.165 38 A CA 2.943 54.932 52.037 -0.080 0.000 0.645 38 A CB -0.675 18.283 19.000 -0.070 0.000 0.807 38 A HN 0.061 8.203 8.150 -0.014 0.000 0.453 39 L N -2.924 118.192 121.223 -0.179 0.000 2.084 39 L HA -0.300 3.760 4.340 -0.466 0.000 0.202 39 L C 2.083 178.490 176.870 -0.772 0.000 1.074 39 L CA 2.797 57.388 54.840 -0.415 0.000 0.757 39 L CB -0.232 41.732 42.059 -0.158 0.000 0.918 39 L HN -0.885 7.134 8.230 -0.088 0.159 0.444 40 H N -2.311 116.604 119.070 -0.258 0.000 2.422 40 H HA -0.245 4.392 4.556 0.136 0.000 0.298 40 H C 2.118 177.324 175.328 -0.203 0.000 1.098 40 H CA 3.620 59.611 56.048 -0.094 0.000 1.315 40 H CB 0.239 30.038 29.762 0.061 0.000 1.382 40 H HN 0.265 8.501 8.280 -0.074 0.000 0.523 41 R N -3.611 116.828 120.500 -0.101 0.000 2.148 41 R HA -0.125 4.186 4.340 -0.050 0.000 0.223 41 R C 0.828 177.009 176.300 -0.199 0.000 1.088 41 R CA 1.683 57.718 56.100 -0.108 0.000 0.985 41 R CB -0.117 30.132 30.300 -0.086 0.000 0.880 41 R HN -0.093 8.095 8.270 -0.096 0.023 0.451 42 S N -0.918 114.560 115.700 -0.370 0.000 2.348 42 S HA -0.164 4.140 4.470 -0.277 0.000 0.221 42 S C 0.241 174.629 174.600 -0.353 0.000 1.033 42 S CA 2.078 60.036 58.200 -0.403 0.000 1.010 42 S CB 0.762 63.638 63.200 -0.540 0.000 0.891 42 S HN -0.278 7.614 8.310 -0.459 0.143 0.442 43 N N -2.161 116.265 118.700 -0.457 0.000 2.758 43 N HA -0.315 4.676 4.740 0.418 0.000 0.248 43 N C -1.692 173.868 175.510 0.084 0.000 1.076 43 N CA 1.533 54.598 53.050 0.025 0.000 0.696 43 N CB -0.737 37.770 38.487 0.032 0.000 0.979 43 N HN -0.560 7.234 8.380 -0.976 0.000 0.550 44 K N -1.850 118.601 120.400 0.084 0.000 2.646 44 K HA 0.184 4.461 4.320 -0.071 0.000 0.210 44 K C -1.761 174.927 176.600 0.146 0.000 1.020 44 K CA -1.804 54.429 56.287 -0.090 0.000 1.040 44 K CB 1.285 33.378 32.500 -0.678 0.000 1.253 44 K HN -0.271 7.928 8.250 -0.084 0.000 0.532 45 D N 3.285 123.739 120.400 0.090 0.000 2.660 45 D HA -0.407 4.279 4.640 -0.205 -0.168 0.253 45 D C 0.345 176.609 176.300 -0.059 0.000 1.256 45 D CA 1.480 55.355 54.000 -0.210 0.000 0.914 45 D CB -0.449 39.932 40.800 -0.698 0.000 1.137 45 D HN 0.440 8.841 8.370 0.052 0.000 0.542 46 G N 4.926 113.808 108.800 0.137 0.000 2.738 46 G HA2 -0.244 3.811 3.960 0.160 0.000 0.195 46 G HA3 -0.244 3.903 3.960 0.312 0.000 0.195 46 G C -0.285 174.876 174.900 0.435 0.000 1.001 46 G CA -0.193 45.064 45.100 0.262 0.000 0.759 46 G HN 0.694 9.116 8.290 0.220 0.000 0.494 47 S N 3.498 119.473 115.700 0.459 0.000 2.584 47 S HA 0.111 5.022 4.470 0.421 -0.189 0.270 47 S C -0.926 173.926 174.600 0.420 0.000 1.346 47 S CA 2.267 60.693 58.200 0.376 0.000 1.018 47 S CB 0.987 64.273 63.200 0.143 0.000 0.899 47 S HN -0.567 8.008 8.310 0.441 0.000 0.542 48 F N -3.204 116.854 119.950 0.180 0.000 2.711 48 F HA 1.095 5.985 4.527 0.174 -0.259 0.313 48 F C -2.511 173.396 175.800 0.179 0.000 1.141 48 F CA -2.133 55.960 58.000 0.155 0.000 0.941 48 F CB 4.301 43.353 39.000 0.086 0.000 1.349 48 F HN -0.455 7.794 8.300 -0.085 0.000 0.464 49 L N -4.975 116.425 121.223 0.296 0.000 2.787 49 L HA 0.404 4.974 4.340 0.277 -0.064 0.260 49 L C -2.127 174.949 176.870 0.343 0.000 0.921 49 L CA 0.110 55.097 54.840 0.245 0.000 0.984 49 L CB 3.402 45.511 42.059 0.084 0.000 1.519 49 L HN -0.334 8.159 8.230 0.440 0.000 0.452 50 I N 3.093 123.958 120.570 0.493 0.000 2.371 50 I HA 0.232 4.781 4.170 0.341 -0.175 0.290 50 I C -0.562 175.716 176.117 0.268 0.000 1.028 50 I CA -0.929 60.628 61.300 0.429 0.000 1.345 50 I CB 0.316 38.679 38.000 0.606 0.000 1.407 50 I HN 0.065 8.616 8.210 0.724 0.094 0.501 51 R N 5.600 126.234 120.500 0.223 0.000 2.360 51 R HA 0.584 5.041 4.340 -0.007 -0.121 0.318 51 R C -0.927 175.501 176.300 0.214 0.000 0.950 51 R CA -2.511 53.661 56.100 0.120 0.000 0.837 51 R CB 1.571 31.916 30.300 0.075 0.000 1.165 51 R HN 0.099 8.520 8.270 0.251 0.000 0.458 52 K N 7.725 128.259 120.400 0.223 0.000 2.550 52 K HA -0.301 4.273 4.320 0.423 0.000 0.280 52 K C 0.566 177.203 176.600 0.062 0.000 0.987 52 K CA 1.441 57.871 56.287 0.239 0.000 1.048 52 K CB 0.436 33.055 32.500 0.198 0.000 0.879 52 K HN -0.131 8.173 8.250 0.091 0.000 0.491 53 S N 6.367 122.039 115.700 -0.047 0.000 2.633 53 S HA -0.082 4.389 4.470 0.002 0.000 0.257 53 S C 0.193 174.759 174.600 -0.056 0.000 1.265 53 S CA 0.796 58.964 58.200 -0.053 0.000 0.980 53 S CB 0.804 63.938 63.200 -0.110 0.000 1.017 53 S HN 0.052 8.258 8.310 -0.174 0.000 0.577 54 S N -0.198 115.478 115.700 -0.040 0.000 2.580 54 S HA -0.115 4.350 4.470 -0.010 0.000 0.261 54 S C 0.258 174.838 174.600 -0.033 0.000 1.366 54 S CA 0.857 59.044 58.200 -0.022 0.000 0.996 54 S CB 0.693 63.890 63.200 -0.005 0.000 0.902 54 S HN -0.236 8.121 8.310 -0.033 -0.066 0.566 55 G N -1.682 107.119 108.800 0.002 0.000 2.378 55 G HA2 -0.097 3.865 3.960 0.002 0.000 0.255 55 G HA3 -0.097 3.885 3.960 0.036 0.000 0.255 55 G C -1.176 173.782 174.900 0.097 0.000 1.270 55 G CA 0.242 45.358 45.100 0.026 0.000 0.876 55 G HN 0.043 8.338 8.290 0.009 0.000 0.521 56 H N 1.212 120.245 119.070 -0.062 0.000 2.933 56 H HA -0.365 4.166 4.556 -0.041 0.000 0.301 56 H C -1.782 173.499 175.328 -0.079 0.000 1.280 56 H CA 0.374 56.392 56.048 -0.050 0.000 1.155 56 H CB -0.161 29.591 29.762 -0.017 0.000 1.379 56 H HN 0.419 8.726 8.280 0.045 0.000 0.419 57 D N -0.439 119.834 120.400 -0.212 0.000 2.193 57 D HA 0.331 4.871 4.640 -0.166 0.000 0.249 57 D C -0.919 175.143 176.300 -0.396 0.000 1.034 57 D CA -0.185 53.665 54.000 -0.250 0.000 0.902 57 D CB 1.210 41.875 40.800 -0.225 0.000 1.182 57 D HN -0.183 8.058 8.370 -0.214 0.000 0.436 58 S N 1.909 117.463 115.700 -0.243 0.000 3.429 58 S HA 0.080 4.350 4.470 -0.333 0.000 0.237 58 S C 0.552 175.171 174.600 0.032 0.000 1.037 58 S CA 1.133 59.258 58.200 -0.126 0.000 0.806 58 S CB 0.911 64.135 63.200 0.041 0.000 0.882 58 S HN 0.259 8.479 8.310 -0.151 0.000 0.556 59 K N -0.225 120.206 120.400 0.053 0.000 2.147 59 K HA -0.200 4.216 4.320 0.160 0.000 0.205 59 K C -0.409 176.246 176.600 0.091 0.000 1.049 59 K CA 2.050 58.395 56.287 0.098 0.000 0.936 59 K CB 0.194 32.730 32.500 0.060 0.000 0.722 59 K HN 0.191 8.451 8.250 0.018 0.000 0.446 60 Q N -3.515 116.291 119.800 0.011 0.000 2.607 60 Q HA 0.355 4.749 4.340 0.090 0.000 0.247 60 Q C -1.976 173.955 176.000 -0.114 0.000 1.033 60 Q CA -3.605 52.206 55.803 0.014 0.000 0.769 60 Q CB 0.400 29.152 28.738 0.023 0.000 1.169 60 Q HN -0.213 8.018 8.270 -0.036 0.018 0.508 61 P HA -0.073 3.891 4.420 -0.760 0.000 0.215 61 P C -1.239 175.648 177.300 -0.689 0.000 1.157 61 P CA 1.516 64.294 63.100 -0.537 0.000 0.859 61 P CB 1.119 32.638 31.700 -0.301 0.000 0.786 62 Y N -5.677 114.709 120.300 0.142 0.000 2.705 62 Y HA 0.307 4.933 4.550 0.126 0.000 0.332 62 Y C -1.329 174.662 175.900 0.153 0.000 1.157 62 Y CA -1.437 56.756 58.100 0.156 0.000 1.091 62 Y CB 4.317 42.898 38.460 0.202 0.000 1.301 62 Y HN -0.845 7.585 8.280 0.251 0.000 0.488 63 T N 1.317 116.068 114.554 0.329 0.000 3.071 63 T HA 0.274 4.914 4.350 0.220 -0.158 0.311 63 T C -2.125 172.707 174.700 0.220 0.000 1.042 63 T CA 0.095 62.332 62.100 0.229 0.000 1.028 63 T CB 2.536 71.504 68.868 0.167 0.000 1.068 63 T HN 0.055 8.526 8.240 0.385 0.000 0.451 64 L N 7.746 129.082 121.223 0.188 0.000 2.350 64 L HA 0.224 4.691 4.340 0.211 0.000 0.275 64 L C -2.588 174.398 176.870 0.194 0.000 1.099 64 L CA -0.770 54.178 54.840 0.180 0.000 0.808 64 L CB 2.427 44.552 42.059 0.110 0.000 1.149 64 L HN 0.375 8.711 8.230 0.177 0.000 0.442 65 V N 5.829 125.881 119.914 0.230 0.000 2.385 65 V HA 0.467 4.957 4.120 0.219 -0.239 0.277 65 V C -1.486 174.783 176.094 0.291 0.000 1.012 65 V CA -2.312 60.127 62.300 0.231 0.000 0.832 65 V CB 0.606 32.543 31.823 0.189 0.000 1.028 65 V HN -0.356 7.994 8.190 0.266 0.000 0.436 66 A N 7.872 130.876 122.820 0.306 0.000 2.269 66 A HA 0.555 5.287 4.320 0.393 -0.177 0.302 66 A C -1.645 176.191 177.584 0.420 0.000 1.266 66 A CA -1.976 50.273 52.037 0.352 0.000 0.894 66 A CB 1.145 20.307 19.000 0.270 0.000 1.147 66 A HN 0.431 8.750 8.150 0.282 0.000 0.537 67 F N 7.748 127.843 119.950 0.243 0.000 2.427 67 F HA 0.220 4.977 4.527 0.182 -0.121 0.352 67 F C -2.309 173.647 175.800 0.261 0.000 1.100 67 F CA -0.377 57.734 58.000 0.186 0.000 1.191 67 F CB 1.863 40.887 39.000 0.040 0.000 1.128 67 F HN 0.628 9.110 8.300 0.491 0.113 0.533 68 F N 6.406 125.946 119.950 -0.684 0.000 2.661 68 F HA 0.377 4.928 4.527 -0.231 -0.163 0.347 68 F C -0.576 174.762 175.800 -0.769 0.000 1.086 68 F CA -2.029 55.703 58.000 -0.447 0.000 1.016 68 F CB 4.305 43.295 39.000 -0.016 0.000 1.368 68 F HN 0.223 8.070 8.300 -0.552 0.122 0.505 69 N N 1.784 120.372 118.700 -0.188 0.000 2.278 69 N HA -0.318 4.348 4.740 -0.122 0.000 0.287 69 N C -0.673 174.792 175.510 -0.075 0.000 1.374 69 N CA 2.077 55.076 53.050 -0.084 0.000 1.007 69 N CB -0.532 38.011 38.487 0.094 0.000 1.428 69 N HN 0.248 8.497 8.380 -0.218 0.000 0.489 70 K N -3.428 116.886 120.400 -0.143 0.000 3.096 70 K HA -0.357 4.171 4.320 0.346 0.000 0.266 70 K C -1.148 175.454 176.600 0.003 0.000 1.043 70 K CA 1.355 57.693 56.287 0.084 0.000 0.758 70 K CB -2.940 29.644 32.500 0.140 0.000 1.260 70 K HN -0.022 8.133 8.250 -0.158 0.000 0.481 71 R N -3.990 116.292 120.500 -0.363 0.000 2.781 71 R HA 0.368 4.651 4.340 -0.095 0.000 0.269 71 R C -1.739 174.306 176.300 -0.425 0.000 1.025 71 R CA -1.989 53.948 56.100 -0.271 0.000 0.914 71 R CB 3.982 34.197 30.300 -0.142 0.000 1.236 71 R HN 0.201 7.782 8.270 -0.989 0.095 0.465 72 V N 0.053 119.713 119.914 -0.424 0.000 2.567 72 V HA 0.211 4.319 4.120 -0.021 0.000 0.298 72 V C -1.335 174.543 176.094 -0.361 0.000 1.047 72 V CA -0.455 61.710 62.300 -0.225 0.000 0.880 72 V CB 1.712 33.463 31.823 -0.120 0.000 1.009 72 V HN 0.406 8.280 8.190 -0.526 0.000 0.429 73 Y N 6.174 126.506 120.300 0.053 0.000 2.345 73 Y HA 0.170 4.743 4.550 0.037 0.000 0.331 73 Y C -1.502 174.446 175.900 0.079 0.000 0.959 73 Y CA -1.506 56.623 58.100 0.049 0.000 1.204 73 Y CB 1.710 40.184 38.460 0.023 0.000 1.135 73 Y HN 0.118 8.586 8.280 0.315 0.000 0.477 74 N N 2.255 121.061 118.700 0.176 0.000 2.589 74 N HA 0.345 5.368 4.740 0.174 -0.179 0.232 74 N C -0.651 174.947 175.510 0.147 0.000 1.015 74 N CA -1.048 52.095 53.050 0.154 0.000 0.931 74 N CB 0.252 38.808 38.487 0.114 0.000 1.150 74 N HN 0.169 8.625 8.380 0.127 0.000 0.512 75 I N 3.184 123.847 120.570 0.156 0.000 2.365 75 I HA 0.223 4.468 4.170 0.125 0.000 0.291 75 I C -1.665 174.535 176.117 0.139 0.000 1.004 75 I CA -2.895 58.487 61.300 0.136 0.000 1.311 75 I CB 0.924 39.002 38.000 0.129 0.000 1.401 75 I HN 0.625 8.938 8.210 0.170 0.000 0.491 76 P HA -0.006 4.498 4.420 0.141 0.000 0.271 76 P C -1.106 176.295 177.300 0.168 0.000 1.226 76 P CA -0.820 62.361 63.100 0.136 0.000 0.765 76 P CB 0.267 32.033 31.700 0.109 0.000 0.835 77 V N 5.811 125.852 119.914 0.211 0.000 2.221 77 V HA 0.206 4.653 4.120 0.260 -0.170 0.258 77 V C -0.200 176.088 176.094 0.323 0.000 1.179 77 V CA -2.163 60.307 62.300 0.283 0.000 1.022 77 V CB -1.787 30.236 31.823 0.334 0.000 1.228 77 V HN -0.232 8.084 8.190 0.210 0.000 0.487 78 R N 4.638 125.289 120.500 0.252 0.000 2.784 78 R HA 0.118 4.780 4.340 0.198 -0.203 0.266 78 R C -0.734 175.718 176.300 0.253 0.000 1.044 78 R CA 0.849 57.078 56.100 0.216 0.000 1.151 78 R CB 1.283 31.670 30.300 0.146 0.000 1.037 78 R HN -0.535 7.866 8.270 0.218 0.000 0.478 79 F N 2.442 122.390 119.950 -0.004 0.000 2.500 79 F HA 0.562 5.015 4.527 -0.350 -0.135 0.349 79 F C -1.355 174.385 175.800 -0.099 0.000 1.127 79 F CA -2.037 55.840 58.000 -0.204 0.000 0.998 79 F CB 2.394 41.228 39.000 -0.276 0.000 1.237 79 F HN -0.210 8.227 8.300 0.229 0.000 0.439 80 I N 9.155 129.343 120.570 -0.637 0.000 2.349 80 I HA -0.164 3.777 4.170 -0.381 0.000 0.302 80 I C 0.287 175.821 176.117 -0.972 0.000 1.180 80 I CA -0.346 60.608 61.300 -0.578 0.000 1.405 80 I CB -1.143 36.677 38.000 -0.300 0.000 1.474 80 I HN 0.242 8.210 8.210 -0.404 0.000 0.632 81 E N 10.146 129.757 120.200 -0.982 0.000 2.097 81 E HA -0.456 3.245 4.350 -1.081 0.000 0.196 81 E C 1.716 178.101 176.600 -0.358 0.000 1.000 81 E CA 3.691 59.682 56.400 -0.681 0.000 0.804 81 E CB -0.179 29.442 29.700 -0.131 0.000 0.740 81 E HN -0.221 7.732 8.360 -0.678 0.000 0.454 82 A N -1.842 120.810 122.820 -0.280 0.000 1.969 82 A HA -0.249 3.990 4.320 -0.136 0.000 0.223 82 A C 1.098 178.565 177.584 -0.195 0.000 1.218 82 A CA 2.539 54.459 52.037 -0.195 0.000 0.667 82 A CB -0.598 18.289 19.000 -0.188 0.000 0.826 82 A HN 0.318 8.289 8.150 -0.283 0.010 0.472 83 T N -9.902 104.494 114.554 -0.262 0.000 3.043 83 T HA 0.063 4.327 4.350 -0.143 0.000 0.272 83 T C -0.981 173.624 174.700 -0.158 0.000 0.990 83 T CA -1.046 60.934 62.100 -0.200 0.000 0.897 83 T CB 1.628 70.351 68.868 -0.242 0.000 1.111 83 T HN -0.514 7.506 8.240 -0.350 0.010 0.529 84 K N -1.665 118.574 120.400 -0.269 0.000 3.117 84 K HA -0.471 3.635 4.320 -0.356 0.000 0.269 84 K C -0.727 175.924 176.600 0.084 0.000 1.098 84 K CA 1.178 57.421 56.287 -0.074 0.000 0.785 84 K CB -2.781 29.823 32.500 0.174 0.000 1.242 84 K HN 0.006 7.837 8.250 -0.416 0.169 0.491 85 Q N -5.188 114.509 119.800 -0.171 0.000 2.286 85 Q HA 0.467 5.071 4.340 0.332 -0.065 0.250 85 Q C -0.722 175.333 176.000 0.091 0.000 1.021 85 Q CA -1.257 54.611 55.803 0.110 0.000 0.930 85 Q CB 3.782 32.565 28.738 0.074 0.000 1.266 85 Q HN -0.816 7.187 8.270 -0.419 0.016 0.491 86 Y N -3.336 117.181 120.300 0.362 0.000 2.499 86 Y HA 0.411 5.342 4.550 0.409 -0.136 0.347 86 Y C -1.364 174.801 175.900 0.442 0.000 0.987 86 Y CA -1.436 56.916 58.100 0.420 0.000 1.044 86 Y CB 4.475 43.178 38.460 0.406 0.000 1.245 86 Y HN 0.076 8.613 8.280 0.616 0.113 0.461 87 A N -1.055 122.056 122.820 0.485 0.000 2.566 87 A HA 0.664 5.355 4.320 0.429 -0.114 0.292 87 A C -2.670 175.101 177.584 0.312 0.000 1.112 87 A CA -2.134 50.118 52.037 0.357 0.000 0.707 87 A CB 3.869 22.980 19.000 0.185 0.000 1.302 87 A HN 0.656 9.073 8.150 0.446 0.000 0.409 88 L N -0.327 121.048 121.223 0.254 0.000 2.317 88 L HA 0.386 4.849 4.340 0.205 0.000 0.281 88 L C 1.414 178.363 176.870 0.132 0.000 1.024 88 L CA -1.467 53.493 54.840 0.200 0.000 0.810 88 L CB 1.023 43.212 42.059 0.217 0.000 1.240 88 L HN 0.452 8.821 8.230 0.232 0.000 0.427 89 G N 2.136 111.009 108.800 0.121 0.000 2.907 89 G HA2 -0.369 3.646 3.960 0.092 0.000 0.242 89 G HA3 -0.369 3.635 3.960 0.073 0.000 0.242 89 G C -1.793 173.154 174.900 0.078 0.000 1.448 89 G CA -0.511 44.642 45.100 0.089 0.000 0.911 89 G HN -0.070 8.302 8.290 0.137 0.000 0.553 90 K N -1.156 119.279 120.400 0.059 0.000 2.218 90 K HA -0.181 4.173 4.320 0.058 0.000 0.250 90 K C -0.816 175.808 176.600 0.041 0.000 1.024 90 K CA 0.273 56.590 56.287 0.050 0.000 0.842 90 K CB 0.605 33.128 32.500 0.038 0.000 1.041 90 K HN -0.051 8.232 8.250 0.055 0.000 0.522 91 K N -1.439 118.983 120.400 0.038 0.000 2.295 91 K HA -0.116 4.631 4.320 0.032 -0.407 0.270 91 K C -0.762 175.845 176.600 0.011 0.000 1.011 91 K CA 0.195 56.501 56.287 0.031 0.000 0.953 91 K CB 0.551 33.076 32.500 0.042 0.000 0.956 91 K HN -0.066 8.207 8.250 0.039 0.000 0.477 92 K N 0.654 121.049 120.400 -0.008 0.000 2.372 92 K HA 0.119 4.434 4.320 -0.008 0.000 0.251 92 K C 0.183 176.772 176.600 -0.019 0.000 1.055 92 K CA -1.307 54.968 56.287 -0.020 0.000 0.879 92 K CB 1.693 34.169 32.500 -0.040 0.000 1.384 92 K HN -0.062 8.337 8.250 -0.017 -0.158 0.465 93 N N 1.754 120.442 118.700 -0.020 0.000 2.878 93 N HA -0.085 4.655 4.740 0.000 0.000 0.282 93 N C -0.342 175.152 175.510 -0.027 0.000 1.284 93 N CA 0.131 53.173 53.050 -0.013 0.000 1.053 93 N CB -1.255 37.226 38.487 -0.011 0.000 1.382 93 N HN 0.423 8.790 8.380 -0.022 0.000 0.529 94 G N 0.634 109.402 108.800 -0.053 0.000 2.325 94 G HA2 -0.165 3.759 3.960 -0.059 0.000 0.214 94 G HA3 -0.165 3.755 3.960 -0.066 0.000 0.214 94 G C -1.166 173.614 174.900 -0.200 0.000 1.087 94 G CA -0.476 44.570 45.100 -0.090 0.000 0.811 94 G HN -0.370 7.781 8.290 -0.056 0.106 0.486 95 E N -0.663 119.358 120.200 -0.299 0.000 2.409 95 E HA -0.070 4.136 4.350 -0.240 0.000 0.257 95 E C -0.486 175.711 176.600 -0.671 0.000 1.150 95 E CA -0.363 55.806 56.400 -0.386 0.000 0.942 95 E CB 0.590 30.099 29.700 -0.319 0.000 0.979 95 E HN -0.418 7.797 8.360 -0.242 0.000 0.447 96 E N 0.653 120.549 120.200 -0.506 0.000 2.316 96 E HA -0.011 3.998 4.350 -0.568 0.000 0.275 96 E C -1.378 174.716 176.600 -0.844 0.000 1.029 96 E CA 0.294 56.310 56.400 -0.639 0.000 0.871 96 E CB 0.748 30.138 29.700 -0.517 0.000 1.022 96 E HN 0.244 8.420 8.360 -0.306 0.000 0.418 97 Y N 1.901 121.892 120.300 -0.515 0.000 2.356 97 Y HA 0.277 4.832 4.550 -0.223 -0.139 0.334 97 Y C 0.106 175.755 175.900 -0.418 0.000 0.958 97 Y CA -1.829 56.062 58.100 -0.348 0.000 1.196 97 Y CB 0.686 39.047 38.460 -0.165 0.000 1.137 97 Y HN 0.155 8.135 8.280 -0.500 0.000 0.485 98 F N 2.745 122.845 119.950 0.251 0.000 2.457 98 F HA 0.312 4.921 4.527 0.138 0.000 0.330 98 F C 0.565 176.507 175.800 0.237 0.000 1.069 98 F CA -1.418 56.694 58.000 0.188 0.000 1.009 98 F CB 2.423 41.500 39.000 0.128 0.000 1.276 98 F HN 0.419 8.877 8.300 0.265 0.000 0.492 99 G N -1.691 107.341 108.800 0.387 0.000 2.595 99 G HA2 -0.095 4.041 3.960 0.293 0.000 0.213 99 G HA3 -0.095 3.995 3.960 0.217 0.000 0.213 99 G C -0.814 174.311 174.900 0.376 0.000 1.141 99 G CA 0.501 45.785 45.100 0.308 0.000 0.806 99 G HN 0.339 8.853 8.290 0.373 0.000 0.530 100 S N -2.988 112.858 115.700 0.244 0.000 2.615 100 S HA 0.143 4.613 4.470 0.001 0.000 0.269 100 S C -0.770 173.553 174.600 -0.462 0.000 1.161 100 S CA -1.142 57.017 58.200 -0.068 0.000 0.817 100 S CB 3.069 66.245 63.200 -0.039 0.000 1.131 100 S HN -1.056 7.384 8.310 0.217 0.000 0.467 101 V N 2.817 122.211 119.914 -0.866 0.000 2.295 101 V HA -0.359 3.351 4.120 -0.684 0.000 0.246 101 V C 1.321 177.139 176.094 -0.459 0.000 1.049 101 V CA 2.617 64.506 62.300 -0.684 0.000 1.024 101 V CB -0.565 30.886 31.823 -0.620 0.000 0.648 101 V HN -0.029 7.774 8.190 -0.964 -0.192 0.447 102 V N -1.214 118.520 119.914 -0.299 0.000 2.380 102 V HA -0.502 3.486 4.120 -0.220 0.000 0.251 102 V C 2.144 178.060 176.094 -0.296 0.000 1.063 102 V CA 3.835 66.011 62.300 -0.206 0.000 1.055 102 V CB -1.288 30.511 31.823 -0.042 0.000 0.657 102 V HN 0.102 8.131 8.190 -0.269 0.000 0.455 103 E N -1.617 118.425 120.200 -0.263 0.000 2.085 103 E HA -0.323 3.929 4.350 -0.163 0.000 0.194 103 E C 2.553 178.834 176.600 -0.532 0.000 0.994 103 E CA 2.999 59.252 56.400 -0.244 0.000 0.801 103 E CB -1.120 28.544 29.700 -0.059 0.000 0.743 103 E HN 0.225 8.352 8.360 -0.223 0.100 0.453 104 I N -1.766 118.295 120.570 -0.849 0.000 2.248 104 I HA -0.441 2.460 4.170 -2.115 0.000 0.248 104 I C 1.973 177.356 176.117 -1.224 0.000 1.107 104 I CA 3.368 63.829 61.300 -1.398 0.000 1.373 104 I CB -0.237 37.080 38.000 -1.138 0.000 1.055 104 I HN -0.484 7.230 8.210 -0.672 0.092 0.418 105 V N -0.034 119.362 119.914 -0.863 0.000 2.379 105 V HA -0.464 3.106 4.120 -0.917 0.000 0.243 105 V C 1.429 177.221 176.094 -0.503 0.000 1.035 105 V CA 4.720 66.523 62.300 -0.828 0.000 1.035 105 V CB 0.046 31.237 31.823 -1.053 0.000 0.673 105 V HN -0.642 6.974 8.190 -0.754 0.122 0.457 106 N N 0.217 118.707 118.700 -0.351 0.000 2.043 106 N HA -0.316 4.362 4.740 -0.105 0.000 0.193 106 N C 2.738 178.207 175.510 -0.067 0.000 1.037 106 N CA 3.237 56.197 53.050 -0.149 0.000 0.851 106 N CB -0.520 37.912 38.487 -0.091 0.000 1.027 106 N HN 0.158 8.306 8.380 -0.387 0.000 0.422 107 S N -0.239 115.404 115.700 -0.095 0.000 2.368 107 S HA -0.209 4.300 4.470 0.065 0.000 0.225 107 S C 2.192 176.866 174.600 0.125 0.000 1.030 107 S CA 3.271 61.496 58.200 0.042 0.000 0.999 107 S CB -0.083 63.184 63.200 0.112 0.000 0.844 107 S HN 0.421 8.504 8.310 -0.198 0.108 0.459 108 H N 2.892 121.857 119.070 -0.176 0.000 2.353 108 H HA -0.004 4.640 4.556 -0.108 -0.153 0.300 108 H C 2.842 178.072 175.328 -0.163 0.000 1.090 108 H CA 2.079 58.015 56.048 -0.187 0.000 1.327 108 H CB -0.369 29.195 29.762 -0.329 0.000 1.383 108 H HN -0.687 7.515 8.280 -0.129 0.000 0.508 109 Q N -3.444 116.315 119.800 -0.067 0.000 2.207 109 Q HA -0.356 4.071 4.340 -0.178 -0.193 0.215 109 Q C 1.223 177.118 176.000 -0.174 0.000 1.006 109 Q CA 3.067 58.792 55.803 -0.130 0.000 0.903 109 Q CB -0.065 28.620 28.738 -0.088 0.000 0.947 109 Q HN 0.103 8.197 8.270 -0.113 0.108 0.414 110 H N -5.806 113.237 119.070 -0.046 0.000 2.460 110 H HA 0.160 4.693 4.556 -0.038 0.000 0.297 110 H C 0.174 175.481 175.328 -0.036 0.000 1.023 110 H CA 1.420 57.447 56.048 -0.034 0.000 1.321 110 H CB 2.160 31.910 29.762 -0.020 0.000 1.455 110 H HN -0.723 7.654 8.280 0.188 0.016 0.539 111 N N 0.733 119.492 118.700 0.098 0.000 2.488 111 N HA 0.219 4.973 4.740 0.023 0.000 0.274 111 N C -1.880 173.575 175.510 -0.092 0.000 1.111 111 N CA -1.745 51.317 53.050 0.019 0.000 0.974 111 N CB 0.383 38.903 38.487 0.054 0.000 1.089 111 N HN -0.164 8.299 8.380 0.137 0.000 0.465 112 P HA -0.044 4.296 4.420 -0.133 0.000 0.271 112 P C -1.801 175.352 177.300 -0.246 0.000 1.216 112 P CA -0.206 62.811 63.100 -0.139 0.000 0.776 112 P CB 0.663 32.318 31.700 -0.076 0.000 0.881 113 L N 3.914 124.962 121.223 -0.291 0.000 2.335 113 L HA 0.332 4.450 4.340 -0.370 0.000 0.268 113 L C -0.747 176.014 176.870 -0.181 0.000 1.037 113 L CA -1.631 53.001 54.840 -0.345 0.000 0.895 113 L CB 1.147 42.912 42.059 -0.491 0.000 1.266 113 L HN -0.348 7.754 8.230 -0.213 0.000 0.439 114 V N 6.997 126.823 119.914 -0.147 0.000 2.625 114 V HA -0.277 3.756 4.120 -0.145 0.000 0.305 114 V C -0.425 175.571 176.094 -0.162 0.000 1.055 114 V CA 1.736 63.953 62.300 -0.138 0.000 1.209 114 V CB -0.144 31.616 31.823 -0.107 0.000 0.877 114 V HN 0.350 8.455 8.190 -0.142 0.000 0.489 115 L N 8.594 129.665 121.223 -0.253 0.000 2.407 115 L HA 0.174 4.376 4.340 -0.230 0.000 0.261 115 L C -0.656 176.029 176.870 -0.307 0.000 1.108 115 L CA -1.439 53.193 54.840 -0.346 0.000 0.995 115 L CB -0.653 40.996 42.059 -0.683 0.000 1.349 115 L HN -0.309 7.751 8.230 -0.283 0.000 0.423 116 I N 4.342 124.816 120.570 -0.160 0.000 2.243 116 I HA -0.069 4.027 4.170 -0.123 0.000 0.297 116 I C -0.723 175.369 176.117 -0.042 0.000 1.161 116 I CA -2.333 58.907 61.300 -0.100 0.000 1.298 116 I CB -1.863 36.101 38.000 -0.061 0.000 1.475 116 I HN -0.157 7.981 8.210 -0.120 0.000 0.561 117 D N 8.775 129.162 120.400 -0.022 0.000 2.367 117 D HA -0.064 4.649 4.640 0.122 0.000 0.255 117 D C 0.776 177.107 176.300 0.051 0.000 1.300 117 D CA 0.223 54.277 54.000 0.091 0.000 0.959 117 D CB 0.154 41.096 40.800 0.237 0.000 1.064 117 D HN -0.412 7.907 8.370 -0.084 0.000 0.509 118 S N 6.360 122.085 115.700 0.042 0.000 2.408 118 S HA -0.499 3.980 4.470 0.015 0.000 0.241 118 S C 1.498 176.113 174.600 0.025 0.000 1.080 118 S CA 3.176 61.392 58.200 0.027 0.000 1.109 118 S CB -0.071 63.147 63.200 0.029 0.000 0.966 118 S HN 0.044 8.383 8.310 0.049 0.000 0.449 119 Q N 0.142 119.962 119.800 0.035 0.000 1.990 119 Q HA -0.105 4.247 4.340 0.020 0.000 0.200 119 Q C 0.527 176.542 176.000 0.025 0.000 0.980 119 Q CA 1.745 57.563 55.803 0.026 0.000 0.832 119 Q CB 0.215 28.968 28.738 0.025 0.000 0.897 119 Q HN 0.055 8.347 8.270 0.046 0.005 0.427 120 N N 1.264 119.988 118.700 0.040 0.000 2.678 120 N HA 0.105 4.857 4.740 0.020 0.000 0.231 120 N C -1.681 173.840 175.510 0.019 0.000 1.038 120 N CA -1.341 51.729 53.050 0.034 0.000 0.932 120 N CB -0.686 37.834 38.487 0.056 0.000 1.176 120 N HN -0.608 8.019 8.380 0.061 -0.210 0.511 121 N N 3.126 121.826 118.700 0.001 0.000 2.416 121 N HA -0.223 4.504 4.740 -0.021 0.000 0.291 121 N C -0.608 174.881 175.510 -0.035 0.000 1.257 121 N CA 0.465 53.505 53.050 -0.017 0.000 1.043 121 N CB -0.974 37.504 38.487 -0.014 0.000 1.441 121 N HN -0.038 8.344 8.380 0.004 0.000 0.490 122 T N -1.967 112.550 114.554 -0.062 0.000 2.963 122 T HA 0.095 4.401 4.350 -0.072 0.000 0.328 122 T C -0.737 173.870 174.700 -0.155 0.000 1.048 122 T CA -1.393 60.650 62.100 -0.096 0.000 1.033 122 T CB 2.302 71.110 68.868 -0.100 0.000 1.010 122 T HN -0.157 8.031 8.240 -0.065 0.013 0.469 123 K N 6.455 126.782 120.400 -0.122 0.000 2.166 123 K HA -0.085 4.146 4.320 -0.149 0.000 0.273 123 K C -1.051 175.451 176.600 -0.162 0.000 1.095 123 K CA 0.156 56.364 56.287 -0.132 0.000 0.985 123 K CB -0.168 32.282 32.500 -0.084 0.000 1.172 123 K HN 0.409 8.606 8.250 -0.088 0.000 0.401 124 D N 5.416 125.659 120.400 -0.261 0.000 2.479 124 D HA 0.231 4.782 4.640 -0.149 0.000 0.246 124 D C -1.218 174.904 176.300 -0.297 0.000 1.336 124 D CA -0.442 53.379 54.000 -0.298 0.000 0.967 124 D CB 2.503 42.979 40.800 -0.540 0.000 1.275 124 D HN -0.378 7.808 8.370 -0.307 0.000 0.577 125 S N 2.312 117.951 115.700 -0.101 0.000 2.687 125 S HA 0.094 4.630 4.470 -0.106 -0.130 0.283 125 S C -0.493 174.171 174.600 0.106 0.000 1.170 125 S CA -0.850 57.322 58.200 -0.048 0.000 1.008 125 S CB 2.042 65.199 63.200 -0.071 0.000 1.026 125 S HN 0.206 8.479 8.310 -0.062 0.000 0.541 126 T N 1.385 115.990 114.554 0.084 0.000 3.193 126 T HA 0.158 4.550 4.350 0.071 0.000 0.332 126 T C -0.774 173.925 174.700 -0.002 0.000 1.208 126 T CA -0.024 62.133 62.100 0.097 0.000 1.080 126 T CB 1.612 70.604 68.868 0.207 0.000 1.180 126 T HN -0.166 8.075 8.240 0.003 0.000 0.469 127 R N 8.146 128.625 120.500 -0.036 0.000 2.267 127 R HA 0.057 4.330 4.340 -0.110 0.000 0.319 127 R C -0.210 176.045 176.300 -0.074 0.000 1.067 127 R CA -0.625 55.427 56.100 -0.080 0.000 0.936 127 R CB 0.245 30.491 30.300 -0.091 0.000 1.006 127 R HN 0.249 8.504 8.270 -0.025 0.000 0.452 128 L N 4.952 126.113 121.223 -0.104 0.000 2.737 128 L HA -0.362 4.195 4.340 0.078 -0.170 0.279 128 L C 0.757 177.608 176.870 -0.032 0.000 1.200 128 L CA 1.373 56.167 54.840 -0.076 0.000 0.952 128 L CB -1.133 40.637 42.059 -0.482 0.000 1.240 128 L HN 0.499 8.646 8.230 -0.139 0.000 0.486 129 K N 2.882 123.285 120.400 0.005 0.000 2.424 129 K HA 0.180 4.374 4.320 -0.210 0.000 0.200 129 K C -0.004 176.412 176.600 -0.307 0.000 1.279 129 K CA 0.247 56.379 56.287 -0.259 0.000 0.918 129 K CB 2.813 34.993 32.500 -0.532 0.000 1.287 129 K HN -0.318 8.013 8.250 0.135 0.000 0.502 130 Y N -1.538 118.857 120.300 0.158 0.000 2.496 130 Y HA 0.039 4.623 4.550 0.057 0.000 0.331 130 Y C -1.063 174.828 175.900 -0.016 0.000 1.140 130 Y CA -1.362 56.783 58.100 0.077 0.000 1.166 130 Y CB 1.911 40.389 38.460 0.031 0.000 1.249 130 Y HN -0.872 7.543 8.280 0.224 0.000 0.479 131 A N 1.153 123.984 122.820 0.018 0.000 2.545 131 A HA 0.290 4.123 4.320 -0.811 0.000 0.300 131 A C -1.746 175.739 177.584 -0.166 0.000 1.252 131 A CA -0.950 50.904 52.037 -0.305 0.000 0.753 131 A CB 1.378 20.294 19.000 -0.142 0.000 1.144 131 A HN 0.224 8.446 8.150 0.120 0.000 0.457 132 V N 4.574 124.375 119.914 -0.188 0.000 2.304 132 V HA 0.083 4.141 4.120 -0.103 0.000 0.269 132 V C -1.483 174.544 176.094 -0.110 0.000 1.036 132 V CA -1.097 61.127 62.300 -0.126 0.000 0.840 132 V CB -0.162 31.580 31.823 -0.136 0.000 1.036 132 V HN -0.339 7.699 8.190 -0.254 0.000 0.466 133 K N 7.346 127.688 120.400 -0.096 0.000 2.213 133 K HA 0.055 4.330 4.320 -0.075 0.000 0.270 133 K C -1.246 175.303 176.600 -0.085 0.000 1.002 133 K CA -1.188 55.045 56.287 -0.089 0.000 0.868 133 K CB 1.299 33.734 32.500 -0.108 0.000 1.093 133 K HN 0.008 8.202 8.250 -0.093 0.000 0.454 134 V N 5.154 125.019 119.914 -0.081 0.000 2.881 134 V HA -0.028 4.052 4.120 -0.065 0.000 0.303 134 V C -1.977 174.070 176.094 -0.078 0.000 1.070 134 V CA 0.293 62.550 62.300 -0.071 0.000 1.074 134 V CB 1.837 33.625 31.823 -0.057 0.000 1.012 134 V HN 0.325 8.468 8.190 -0.078 0.000 0.482 135 S N 3.984 119.647 115.700 -0.062 0.000 2.562 135 S HA 0.107 4.538 4.470 -0.065 0.000 0.274 135 S C -0.404 174.170 174.600 -0.043 0.000 1.160 135 S CA -0.603 57.563 58.200 -0.057 0.000 0.933 135 S CB 0.929 64.096 63.200 -0.055 0.000 1.100 135 S HN -0.036 8.242 8.310 -0.054 0.000 0.468 136 S N 6.924 122.601 115.700 -0.039 0.000 2.371 136 S HA 0.135 4.588 4.470 -0.028 0.000 0.219 136 S C 0.322 174.906 174.600 -0.026 0.000 1.040 136 S CA 0.605 58.788 58.200 -0.029 0.000 0.958 136 S CB 0.702 63.886 63.200 -0.026 0.000 0.860 136 S HN 0.697 8.981 8.310 -0.043 0.000 0.487 137 G N 0.055 108.840 108.800 -0.025 0.000 2.381 137 G HA2 -0.006 3.940 3.960 -0.023 0.000 0.672 137 G HA3 -0.006 3.942 3.960 -0.020 0.000 0.672 137 G C -2.403 172.487 174.900 -0.017 0.000 1.324 137 G CA -0.845 44.242 45.100 -0.021 0.000 0.975 137 G HN -0.406 7.867 8.290 -0.028 0.000 0.593 138 P HA -0.061 4.353 4.420 -0.011 0.000 0.216 138 P C 0.121 177.415 177.300 -0.010 0.000 1.153 138 P CA 0.202 63.295 63.100 -0.011 0.000 0.844 138 P CB 0.612 32.306 31.700 -0.011 0.000 0.787 139 S N 0.124 115.818 115.700 -0.010 0.000 2.507 139 S HA -0.087 4.378 4.470 -0.008 0.000 0.299 139 S C -0.423 174.171 174.600 -0.009 0.000 1.214 139 S CA -0.129 58.066 58.200 -0.009 0.000 1.137 139 S CB 0.041 63.235 63.200 -0.010 0.000 1.009 139 S HN -0.200 8.103 8.310 -0.012 0.000 0.512 140 S N 6.210 121.906 115.700 -0.008 0.000 2.411 140 S HA 0.028 4.493 4.470 -0.008 0.000 0.294 140 S C -0.145 174.451 174.600 -0.006 0.000 1.115 140 S CA 0.252 58.448 58.200 -0.007 0.000 1.071 140 S CB 0.206 63.402 63.200 -0.006 0.000 0.967 140 S HN 0.188 8.494 8.310 -0.007 0.000 0.488 141 G N 0.000 108.796 108.800 -0.007 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 141 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 141 G HN 0.000 8.285 8.290 -0.008 0.000 0.925