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 3boy_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.808 174.700 0.179 0.000 1.109 2 T CA 0.000 62.186 62.100 0.143 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 L N 3.248 124.480 121.223 0.015 0.000 2.513 3 L HA 0.212 4.553 4.340 0.001 0.000 0.272 3 L C 0.840 177.663 176.870 -0.077 0.000 1.187 3 L CA -0.216 54.498 54.840 -0.211 0.000 0.895 3 L CB 0.058 41.962 42.059 -0.259 0.000 1.147 3 L HN 0.689 8.919 8.230 -0.000 0.000 0.483 4 H N 3.974 122.967 119.070 -0.128 0.000 2.848 4 H HA 0.021 4.577 4.556 0.001 0.000 0.317 4 H C 0.816 176.118 175.328 -0.044 0.000 1.046 4 H CA -0.200 55.817 56.048 -0.051 0.000 1.470 4 H CB 0.773 30.520 29.762 -0.024 0.000 1.483 4 H HN 0.415 8.695 8.280 -0.000 0.000 0.548 5 K N 3.526 123.946 120.400 0.033 0.000 2.280 5 K HA -0.134 4.186 4.320 0.001 0.000 0.202 5 K C 0.837 177.518 176.600 0.134 0.000 1.047 5 K CA 1.174 57.493 56.287 0.052 0.000 0.942 5 K CB 0.201 32.692 32.500 -0.014 0.000 0.739 5 K HN 0.752 9.002 8.250 -0.000 0.000 0.457 6 E N -0.331 120.052 120.200 0.306 0.000 2.474 6 E HA 0.056 4.406 4.350 0.001 0.000 0.195 6 E C 0.392 177.090 176.600 0.163 0.000 1.039 6 E CA 0.049 56.565 56.400 0.194 0.000 0.881 6 E CB 0.399 30.209 29.700 0.183 0.000 0.970 6 E HN 0.077 8.437 8.360 -0.000 0.000 0.486 7 R N 0.417 121.027 120.500 0.183 0.000 2.659 7 R HA 0.242 4.582 4.340 0.001 0.000 0.418 7 R C -0.384 176.042 176.300 0.209 0.000 1.076 7 R CA -0.274 56.001 56.100 0.292 0.000 1.093 7 R CB 0.655 31.061 30.300 0.177 0.000 1.400 7 R HN -0.164 8.106 8.270 -0.000 0.000 0.583 8 R N 1.437 121.965 120.500 0.048 0.000 2.459 8 R HA 0.081 4.422 4.340 0.001 0.000 0.301 8 R C 1.338 177.563 176.300 -0.124 0.000 1.286 8 R CA -0.016 56.051 56.100 -0.055 0.000 1.046 8 R CB 0.140 30.401 30.300 -0.065 0.000 1.071 8 R HN 0.278 8.548 8.270 -0.000 0.000 0.512 9 I N 2.066 122.562 120.570 -0.123 0.000 2.248 9 I HA -0.250 3.920 4.170 0.001 0.000 0.248 9 I C 1.879 177.883 176.117 -0.189 0.000 1.107 9 I CA 1.837 62.984 61.300 -0.254 0.000 1.373 9 I CB -0.036 37.948 38.000 -0.027 0.000 1.055 9 I HN 0.732 8.942 8.210 -0.000 0.000 0.418 10 G N 0.391 109.130 108.800 -0.103 0.000 2.434 10 G HA2 -0.297 3.664 3.960 0.001 0.000 0.214 10 G HA3 -0.297 3.664 3.960 0.001 0.000 0.214 10 G C 1.738 176.591 174.900 -0.078 0.000 1.202 10 G CA 0.830 45.892 45.100 -0.063 0.000 0.788 10 G HN 0.374 8.664 8.290 -0.000 0.000 0.539 11 R N 0.030 120.477 120.500 -0.088 0.000 2.096 11 R HA -0.016 4.325 4.340 0.001 0.000 0.240 11 R C 2.624 178.859 176.300 -0.107 0.000 1.139 11 R CA 1.366 57.416 56.100 -0.084 0.000 0.952 11 R CB -0.425 29.829 30.300 -0.077 0.000 0.854 11 R HN 0.400 8.670 8.270 -0.000 0.000 0.436 12 L N 0.626 121.749 121.223 -0.167 0.000 2.046 12 L HA -0.188 4.152 4.340 0.001 0.000 0.208 12 L C 2.744 179.495 176.870 -0.199 0.000 1.077 12 L CA 1.717 56.423 54.840 -0.223 0.000 0.747 12 L CB -0.577 41.245 42.059 -0.395 0.000 0.896 12 L HN 0.393 8.623 8.230 -0.000 0.000 0.432 13 S N -0.861 114.727 115.700 -0.186 0.000 2.399 13 S HA -0.122 4.349 4.470 0.001 0.000 0.231 13 S C 1.868 176.438 174.600 -0.049 0.000 1.022 13 S CA 1.187 59.319 58.200 -0.113 0.000 0.983 13 S CB -0.649 62.508 63.200 -0.073 0.000 0.803 13 S HN 0.178 8.488 8.310 -0.000 0.000 0.480 14 V N 1.968 121.861 119.914 -0.036 0.000 2.346 14 V HA -0.005 4.116 4.120 0.001 0.000 0.244 14 V C 2.582 178.664 176.094 -0.021 0.000 1.037 14 V CA 1.447 63.751 62.300 0.008 0.000 1.029 14 V CB -0.843 30.994 31.823 0.024 0.000 0.663 14 V HN 0.437 8.627 8.190 -0.000 0.000 0.454 15 L N -0.536 120.657 121.223 -0.050 0.000 2.013 15 L HA -0.249 4.091 4.340 0.001 0.000 0.212 15 L C 2.517 179.351 176.870 -0.059 0.000 1.073 15 L CA 1.625 56.430 54.840 -0.058 0.000 0.753 15 L CB -0.646 41.373 42.059 -0.067 0.000 0.890 15 L HN 0.352 8.582 8.230 -0.000 0.000 0.432 16 L N -0.541 120.642 121.223 -0.067 0.000 2.012 16 L HA -0.235 4.106 4.340 0.001 0.000 0.210 16 L C 2.330 179.171 176.870 -0.048 0.000 1.073 16 L CA 1.630 56.432 54.840 -0.062 0.000 0.748 16 L CB -0.461 41.552 42.059 -0.076 0.000 0.891 16 L HN 0.086 8.316 8.230 -0.000 0.000 0.431 17 L N -0.831 120.371 121.223 -0.034 0.000 2.046 17 L HA -0.147 4.193 4.340 0.001 0.000 0.208 17 L C 2.144 178.985 176.870 -0.047 0.000 1.077 17 L CA 1.757 56.585 54.840 -0.020 0.000 0.747 17 L CB -0.557 41.518 42.059 0.027 0.000 0.896 17 L HN 0.276 8.506 8.230 -0.000 0.000 0.432 18 L N -1.034 120.141 121.223 -0.080 0.000 2.591 18 L HA 0.032 4.373 4.340 0.001 0.000 0.228 18 L C 0.537 177.354 176.870 -0.089 0.000 1.133 18 L CA -0.161 54.594 54.840 -0.141 0.000 0.880 18 L CB -0.412 41.557 42.059 -0.151 0.000 1.033 18 L HN 0.222 8.452 8.230 -0.000 0.000 0.450 19 N N 0.919 119.583 118.700 -0.059 0.000 2.514 19 N HA 0.061 4.801 4.740 0.001 0.000 0.277 19 N C 0.133 175.623 175.510 -0.034 0.000 1.126 19 N CA 0.241 53.264 53.050 -0.044 0.000 0.978 19 N CB 1.410 39.873 38.487 -0.040 0.000 1.106 19 N HN 0.160 8.540 8.380 -0.000 0.000 0.461 20 E N 0.295 120.480 120.200 -0.026 0.000 2.630 20 E HA 0.180 4.530 4.350 0.001 0.000 0.218 20 E C -0.347 176.243 176.600 -0.017 0.000 0.977 20 E CA -0.325 56.064 56.400 -0.018 0.000 1.038 20 E CB 0.721 30.415 29.700 -0.010 0.000 1.051 20 E HN 0.599 8.959 8.360 -0.000 0.000 0.487 21 A N 2.019 124.828 122.820 -0.018 0.000 2.513 21 A HA -0.076 4.245 4.320 0.001 0.000 0.274 21 A C 1.281 178.857 177.584 -0.015 0.000 1.115 21 A CA 0.259 52.287 52.037 -0.015 0.000 0.792 21 A CB -0.251 18.740 19.000 -0.015 0.000 1.053 21 A HN 0.426 8.576 8.150 -0.000 0.000 0.515 22 E N 2.384 122.577 120.200 -0.012 0.000 2.114 22 E HA -0.210 4.141 4.350 0.001 0.000 0.199 22 E C 0.506 177.099 176.600 -0.012 0.000 1.008 22 E CA 1.518 57.911 56.400 -0.012 0.000 0.810 22 E CB 0.011 29.705 29.700 -0.010 0.000 0.739 22 E HN 0.727 9.087 8.360 -0.000 0.000 0.456 23 E N 0.311 120.505 120.200 -0.010 0.000 2.101 23 E HA 0.208 4.558 4.350 0.001 0.000 0.260 23 E C -0.680 175.915 176.600 -0.009 0.000 0.897 23 E CA -0.246 56.149 56.400 -0.008 0.000 0.744 23 E CB 1.440 31.136 29.700 -0.006 0.000 1.140 23 E HN 0.097 8.457 8.360 -0.000 0.000 0.419 24 S N 0.799 116.493 115.700 -0.011 0.000 2.527 24 S HA -0.016 4.454 4.470 0.001 0.000 0.225 24 S C 0.510 175.105 174.600 -0.008 0.000 1.046 24 S CA 0.601 58.794 58.200 -0.012 0.000 0.929 24 S CB 0.456 63.645 63.200 -0.017 0.000 0.851 24 S HN 0.723 9.033 8.310 -0.000 0.000 0.565 25 T N 1.676 116.226 114.554 -0.006 0.000 4.210 25 T HA -0.241 4.110 4.350 0.001 0.000 0.329 25 T C 0.745 175.445 174.700 0.001 0.000 0.793 25 T CA 1.207 63.307 62.100 -0.000 0.000 1.935 25 T CB -1.705 67.165 68.868 0.003 0.000 1.918 25 T HN 0.449 8.689 8.240 -0.000 0.000 0.875 26 Q N -0.179 119.617 119.800 -0.007 0.000 2.167 26 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 26 Q C 2.362 178.358 176.000 -0.006 0.000 0.970 26 Q CA 1.662 57.459 55.803 -0.012 0.000 0.855 26 Q CB -0.017 28.705 28.738 -0.026 0.000 0.911 26 Q HN 0.662 8.932 8.270 -0.000 0.000 0.438 27 V N 0.925 120.837 119.914 -0.003 0.000 2.295 27 V HA -0.259 3.862 4.120 0.001 0.000 0.246 27 V C 2.026 178.139 176.094 0.032 0.000 1.049 27 V CA 1.902 64.208 62.300 0.010 0.000 1.024 27 V CB -0.510 31.316 31.823 0.005 0.000 0.648 27 V HN 0.384 8.574 8.190 -0.000 0.000 0.447 28 E N -0.075 120.141 120.200 0.026 0.000 2.058 28 E HA -0.256 4.095 4.350 0.001 0.000 0.194 28 E C 2.294 178.922 176.600 0.047 0.000 0.997 28 E CA 1.637 58.057 56.400 0.034 0.000 0.801 28 E CB -0.136 29.578 29.700 0.023 0.000 0.746 28 E HN 0.696 9.056 8.360 -0.000 0.000 0.450 29 E N 0.590 120.816 120.200 0.043 0.000 2.058 29 E HA -0.199 4.152 4.350 0.001 0.000 0.194 29 E C 2.359 179.021 176.600 0.104 0.000 0.997 29 E CA 0.820 57.254 56.400 0.057 0.000 0.801 29 E CB -0.170 29.554 29.700 0.041 0.000 0.746 29 E HN 0.228 8.588 8.360 -0.000 0.000 0.450 30 L N 1.052 122.339 121.223 0.107 0.000 1.989 30 L HA -0.239 4.101 4.340 0.001 0.000 0.211 30 L C 2.430 179.476 176.870 0.293 0.000 1.071 30 L CA 1.459 56.424 54.840 0.208 0.000 0.749 30 L CB -0.399 41.693 42.059 0.055 0.000 0.890 30 L HN 0.132 8.362 8.230 -0.000 0.000 0.431 31 E N -0.447 119.856 120.200 0.173 0.000 2.153 31 E HA -0.208 4.143 4.350 0.001 0.000 0.194 31 E C 2.350 179.007 176.600 0.095 0.000 0.988 31 E CA 0.816 57.298 56.400 0.137 0.000 0.811 31 E CB -0.017 29.737 29.700 0.090 0.000 0.746 31 E HN 0.401 8.761 8.360 -0.000 0.000 0.466 32 R N 0.738 121.288 120.500 0.083 0.000 2.092 32 R HA -0.101 4.240 4.340 0.001 0.000 0.231 32 R C 1.142 177.466 176.300 0.040 0.000 1.119 32 R CA 1.099 57.230 56.100 0.051 0.000 0.970 32 R CB -0.121 30.206 30.300 0.044 0.000 0.864 32 R HN 0.123 8.393 8.270 -0.000 0.000 0.440 33 D N -0.803 119.645 120.400 0.080 0.000 2.363 33 D HA 0.055 4.696 4.640 0.001 0.000 0.226 33 D C 1.025 177.245 176.300 -0.133 0.000 1.020 33 D CA 0.855 54.872 54.000 0.028 0.000 0.892 33 D CB 0.350 41.239 40.800 0.148 0.000 0.900 33 D HN 0.473 8.843 8.370 -0.000 0.000 0.531 34 G N -0.267 108.483 108.800 -0.082 0.000 2.159 34 G HA2 -0.240 3.720 3.960 0.001 0.000 0.227 34 G HA3 -0.240 3.720 3.960 0.001 0.000 0.227 34 G C -0.147 174.648 174.900 -0.176 0.000 0.986 34 G CA -0.497 44.510 45.100 -0.156 0.000 0.651 34 G HN 0.205 8.495 8.290 -0.000 0.000 0.523 35 W N 1.165 122.474 121.300 0.014 0.000 2.251 35 W HA 0.631 5.292 4.660 0.001 0.000 0.329 35 W C 0.837 177.373 176.519 0.029 0.000 1.234 35 W CA -0.506 56.853 57.345 0.025 0.000 1.228 35 W CB 0.713 30.185 29.460 0.020 0.000 1.135 35 W HN -0.046 8.134 8.180 -0.000 0.000 0.576 36 K N 1.947 122.532 120.400 0.308 0.000 2.183 36 K HA 0.594 4.915 4.320 0.001 0.000 0.274 36 K C -0.951 175.765 176.600 0.193 0.000 1.009 36 K CA -0.724 55.682 56.287 0.199 0.000 0.888 36 K CB 1.553 34.142 32.500 0.148 0.000 1.078 36 K HN 0.181 8.431 8.250 -0.000 0.000 0.459 37 V N 2.158 122.153 119.914 0.135 0.000 2.841 37 V HA 0.453 4.573 4.120 0.001 0.000 0.310 37 V C -0.760 175.380 176.094 0.077 0.000 1.090 37 V CA -0.963 61.394 62.300 0.096 0.000 0.930 37 V CB 1.673 33.536 31.823 0.066 0.000 1.014 37 V HN 1.084 9.274 8.190 -0.000 0.000 0.425 38 C N 4.922 124.267 119.300 0.076 0.000 2.985 38 C HA 0.891 5.351 4.460 0.001 0.000 0.314 38 C C -1.420 173.594 174.990 0.040 0.000 1.215 38 C CA -0.626 58.434 59.018 0.070 0.000 1.414 38 C CB 0.674 28.481 27.740 0.111 0.000 1.842 38 C HN 0.890 9.120 8.230 -0.000 0.000 0.477 39 L N 3.170 124.362 121.223 -0.053 0.000 2.354 39 L HA 0.939 5.279 4.340 0.001 0.000 0.269 39 L C 0.633 177.233 176.870 -0.449 0.000 1.005 39 L CA 0.139 54.851 54.840 -0.213 0.000 0.819 39 L CB 2.282 44.245 42.059 -0.160 0.000 1.311 39 L HN 1.175 9.405 8.230 -0.000 0.000 0.423 40 G N 1.237 109.402 108.800 -1.059 0.000 2.663 40 G HA2 0.693 4.654 3.960 0.001 0.000 0.299 40 G HA3 0.693 4.654 3.960 0.001 0.000 0.299 40 G C -2.026 172.198 174.900 -1.127 0.000 1.372 40 G CA -0.637 43.695 45.100 -1.280 0.000 0.781 40 G HN 0.440 8.730 8.290 -0.000 0.000 0.491 41 K N -1.156 118.940 120.400 -0.507 0.000 2.498 41 K HA 0.751 5.072 4.320 0.001 0.000 0.254 41 K C -1.662 175.004 176.600 0.110 0.000 0.933 41 K CA -0.936 55.264 56.287 -0.146 0.000 0.806 41 K CB 3.148 35.581 32.500 -0.111 0.000 1.301 41 K HN 0.672 8.922 8.250 -0.000 0.000 0.432 42 V N 0.409 120.414 119.914 0.151 0.000 3.000 42 V HA 0.820 4.941 4.120 0.001 0.000 0.300 42 V C -1.496 174.617 176.094 0.032 0.000 1.251 42 V CA -0.206 62.163 62.300 0.116 0.000 0.972 42 V CB 2.134 34.057 31.823 0.166 0.000 1.065 42 V HN 0.909 9.099 8.190 -0.000 0.000 0.431 43 G N 2.575 111.371 108.800 -0.006 0.000 2.662 43 G HA2 0.746 4.706 3.960 0.001 0.000 0.302 43 G HA3 0.746 4.706 3.960 0.001 0.000 0.302 43 G C -1.154 173.716 174.900 -0.051 0.000 1.389 43 G CA -0.053 45.024 45.100 -0.038 0.000 0.998 43 G HN 1.190 9.480 8.290 -0.000 0.000 0.502 44 S N 0.521 116.180 115.700 -0.068 0.000 2.578 44 S HA 0.397 4.867 4.470 0.001 0.000 0.272 44 S C 0.377 174.926 174.600 -0.085 0.000 1.145 44 S CA -0.633 57.516 58.200 -0.084 0.000 0.835 44 S CB 1.197 64.325 63.200 -0.119 0.000 1.104 44 S HN 0.551 8.861 8.310 -0.000 0.000 0.458 45 M N 1.305 120.856 119.600 -0.081 0.000 2.383 45 M HA 0.340 4.821 4.480 0.001 0.000 0.247 45 M C -0.733 175.519 176.300 -0.080 0.000 1.117 45 M CA 0.093 55.351 55.300 -0.069 0.000 0.995 45 M CB -0.229 32.343 32.600 -0.047 0.000 1.480 45 M HN 0.296 8.586 8.290 -0.000 0.000 0.485 46 D N 1.317 121.634 120.400 -0.140 0.000 2.481 46 D HA 0.422 5.062 4.640 0.001 0.000 0.246 46 D C 0.647 176.791 176.300 -0.260 0.000 1.109 46 D CA -0.058 53.815 54.000 -0.211 0.000 0.845 46 D CB 2.310 42.864 40.800 -0.411 0.000 1.160 46 D HN 0.068 8.438 8.370 -0.000 0.000 0.534 47 A N 2.770 125.508 122.820 -0.136 0.000 1.940 47 A HA -0.266 4.054 4.320 0.001 0.000 0.219 47 A C 1.735 179.251 177.584 -0.113 0.000 1.176 47 A CA 1.810 53.781 52.037 -0.110 0.000 0.631 47 A CB -0.934 18.031 19.000 -0.058 0.000 0.814 47 A HN 0.795 8.945 8.150 -0.000 0.000 0.446 48 H N -0.791 118.262 119.070 -0.028 0.000 2.457 48 H HA -0.019 4.538 4.556 0.001 0.000 0.297 48 H C 1.670 176.986 175.328 -0.020 0.000 1.092 48 H CA 1.679 57.719 56.048 -0.013 0.000 1.309 48 H CB -0.262 29.501 29.762 0.002 0.000 1.382 48 H HN 0.469 8.749 8.280 -0.000 0.000 0.535 49 K N 0.535 120.650 120.400 -0.475 0.000 2.103 49 K HA -0.036 4.285 4.320 0.001 0.000 0.204 49 K C 2.198 178.715 176.600 -0.139 0.000 1.052 49 K CA 1.121 57.257 56.287 -0.252 0.000 0.945 49 K CB 0.072 32.395 32.500 -0.294 0.000 0.722 49 K HN 0.191 8.441 8.250 -0.000 0.000 0.443 50 V N 2.003 121.825 119.914 -0.154 0.000 2.295 50 V HA -0.249 3.872 4.120 0.001 0.000 0.246 50 V C 2.208 178.194 176.094 -0.179 0.000 1.049 50 V CA 1.657 63.871 62.300 -0.145 0.000 1.024 50 V CB -0.420 31.321 31.823 -0.136 0.000 0.648 50 V HN 0.242 8.432 8.190 -0.000 0.000 0.447 51 I N 0.632 121.124 120.570 -0.130 0.000 2.179 51 I HA -0.248 3.923 4.170 0.001 0.000 0.242 51 I C 2.687 178.754 176.117 -0.082 0.000 1.088 51 I CA 1.605 62.837 61.300 -0.113 0.000 1.357 51 I CB -0.671 37.312 38.000 -0.030 0.000 1.051 51 I HN 0.277 8.487 8.210 -0.000 0.000 0.409 52 A N 0.749 123.552 122.820 -0.029 0.000 1.902 52 A HA -0.166 4.155 4.320 0.001 0.000 0.217 52 A C 2.547 180.109 177.584 -0.036 0.000 1.181 52 A CA 1.917 53.954 52.037 -0.000 0.000 0.623 52 A CB -0.857 18.169 19.000 0.045 0.000 0.818 52 A HN 0.442 8.592 8.150 -0.000 0.000 0.443 53 A N -0.033 122.741 122.820 -0.076 0.000 1.902 53 A HA -0.073 4.248 4.320 0.001 0.000 0.217 53 A C 2.106 179.588 177.584 -0.170 0.000 1.181 53 A CA 1.530 53.538 52.037 -0.049 0.000 0.623 53 A CB -0.605 18.409 19.000 0.022 0.000 0.818 53 A HN 0.503 8.653 8.150 -0.000 0.000 0.443 54 I N -0.687 119.592 120.570 -0.486 0.000 2.226 54 I HA -0.237 3.934 4.170 0.001 0.000 0.245 54 I C 2.568 178.565 176.117 -0.200 0.000 1.100 54 I CA 1.703 62.624 61.300 -0.632 0.000 1.374 54 I CB -0.309 37.280 38.000 -0.684 0.000 1.057 54 I HN 0.516 8.726 8.210 -0.000 0.000 0.413 55 E N 0.703 120.838 120.200 -0.108 0.000 2.047 55 E HA -0.197 4.153 4.350 0.001 0.000 0.191 55 E C 2.099 178.710 176.600 0.019 0.000 0.987 55 E CA 1.895 58.285 56.400 -0.017 0.000 0.799 55 E CB 0.076 29.788 29.700 0.019 0.000 0.752 55 E HN 0.397 8.757 8.360 -0.000 0.000 0.449 56 T N 0.762 115.330 114.554 0.023 0.000 2.737 56 T HA -0.099 4.251 4.350 0.001 0.000 0.265 56 T C 1.891 176.636 174.700 0.075 0.000 1.038 56 T CA 1.259 63.389 62.100 0.049 0.000 1.144 56 T CB -0.321 68.576 68.868 0.048 0.000 0.866 56 T HN 0.322 8.562 8.240 -0.000 0.000 0.434 57 A N 1.448 124.337 122.820 0.115 0.000 1.908 57 A HA -0.135 4.186 4.320 0.001 0.000 0.218 57 A C 2.610 180.275 177.584 0.135 0.000 1.181 57 A CA 2.112 54.251 52.037 0.169 0.000 0.627 57 A CB -0.912 18.306 19.000 0.364 0.000 0.818 57 A HN 0.448 8.598 8.150 -0.000 0.000 0.445 58 S N -0.577 115.190 115.700 0.112 0.000 2.383 58 S HA -0.104 4.367 4.470 0.001 0.000 0.227 58 S C 1.957 176.602 174.600 0.075 0.000 1.026 58 S CA 1.516 59.773 58.200 0.095 0.000 0.981 58 S CB -0.171 63.071 63.200 0.069 0.000 0.818 58 S HN 0.625 8.935 8.310 -0.000 0.000 0.472 59 K N 0.826 121.264 120.400 0.064 0.000 2.062 59 K HA 0.050 4.371 4.320 0.001 0.000 0.205 59 K C 2.064 178.696 176.600 0.054 0.000 1.051 59 K CA 0.704 57.025 56.287 0.056 0.000 0.941 59 K CB -0.005 32.525 32.500 0.051 0.000 0.719 59 K HN 0.027 8.277 8.250 -0.000 0.000 0.440 60 K N 0.670 121.104 120.400 0.057 0.000 2.097 60 K HA -0.069 4.252 4.320 0.001 0.000 0.205 60 K C 2.096 178.727 176.600 0.051 0.000 1.050 60 K CA 1.584 57.902 56.287 0.051 0.000 0.938 60 K CB -0.330 32.202 32.500 0.053 0.000 0.718 60 K HN 0.177 8.427 8.250 -0.000 0.000 0.442 61 S N -0.690 115.047 115.700 0.061 0.000 2.603 61 S HA 0.096 4.567 4.470 0.001 0.000 0.220 61 S C 1.333 175.968 174.600 0.059 0.000 0.967 61 S CA 0.673 58.909 58.200 0.059 0.000 0.920 61 S CB -0.091 63.151 63.200 0.070 0.000 0.773 61 S HN 0.396 8.706 8.310 -0.000 0.000 0.529 62 G N 0.465 109.300 108.800 0.057 0.000 2.153 62 G HA2 -0.283 3.678 3.960 0.001 0.000 0.252 62 G HA3 -0.283 3.678 3.960 0.001 0.000 0.252 62 G C 0.649 175.588 174.900 0.064 0.000 0.994 62 G CA 0.297 45.430 45.100 0.055 0.000 0.698 62 G HN 0.589 8.879 8.290 -0.000 0.000 0.521 63 V N 0.354 120.313 119.914 0.075 0.000 2.427 63 V HA 0.131 4.252 4.120 0.001 0.000 0.248 63 V C 1.613 177.754 176.094 0.077 0.000 1.051 63 V CA 2.163 64.515 62.300 0.087 0.000 1.048 63 V CB -0.378 31.505 31.823 0.100 0.000 0.666 63 V HN 0.815 9.005 8.190 -0.000 0.000 0.456 64 I N -3.103 117.506 120.570 0.065 0.000 2.892 64 I HA 0.498 4.669 4.170 0.001 0.000 0.306 64 I C -0.279 175.867 176.117 0.048 0.000 1.078 64 I CA -0.998 60.334 61.300 0.053 0.000 1.032 64 I CB 1.590 39.618 38.000 0.046 0.000 1.229 64 I HN -0.092 8.118 8.210 -0.000 0.000 0.435 65 Q N 2.411 122.236 119.800 0.042 0.000 2.286 65 Q HA 0.082 4.422 4.340 0.001 0.000 0.290 65 Q C 0.737 176.764 176.000 0.045 0.000 1.049 65 Q CA 0.094 55.921 55.803 0.040 0.000 0.923 65 Q CB 0.928 29.688 28.738 0.036 0.000 1.183 65 Q HN 0.804 9.074 8.270 -0.000 0.000 0.383 66 S N 2.006 117.731 115.700 0.042 0.000 2.436 66 S HA -0.079 4.392 4.470 0.001 0.000 0.228 66 S C -0.088 174.539 174.600 0.046 0.000 1.014 66 S CA 0.733 58.960 58.200 0.044 0.000 0.950 66 S CB 0.136 63.358 63.200 0.038 0.000 0.784 66 S HN 0.545 8.855 8.310 -0.000 0.000 0.504 67 E N 0.961 121.186 120.200 0.042 0.000 2.313 67 E HA 0.582 4.932 4.350 0.001 0.000 0.272 67 E C 0.659 177.293 176.600 0.057 0.000 1.038 67 E CA 0.055 56.480 56.400 0.042 0.000 0.863 67 E CB 0.331 30.051 29.700 0.033 0.000 1.060 67 E HN 0.260 8.620 8.360 -0.000 0.000 0.402 68 G N 0.512 109.352 108.800 0.067 0.000 2.757 68 G HA2 -0.295 3.665 3.960 0.001 0.000 0.638 68 G HA3 -0.295 3.665 3.960 0.001 0.000 0.638 68 G C -0.506 174.495 174.900 0.169 0.000 1.344 68 G CA -0.047 45.109 45.100 0.093 0.000 0.855 68 G HN 0.487 8.777 8.290 -0.000 0.000 0.537 69 Y N 0.639 120.944 120.300 0.008 0.000 2.464 69 Y HA 0.224 4.774 4.550 0.001 0.000 0.288 69 Y C 2.903 178.831 175.900 0.046 0.000 1.133 69 Y CA 1.666 59.777 58.100 0.019 0.000 1.223 69 Y CB -0.410 38.048 38.460 -0.004 0.000 1.187 69 Y HN 0.743 9.023 8.280 -0.000 0.000 0.539 70 R N 0.828 121.321 120.500 -0.012 0.000 2.159 70 R HA -0.250 4.090 4.340 0.001 0.000 0.249 70 R C 1.836 178.073 176.300 -0.105 0.000 1.136 70 R CA 2.690 58.724 56.100 -0.111 0.000 0.951 70 R CB -0.245 30.031 30.300 -0.039 0.000 0.876 70 R HN 0.476 8.746 8.270 -0.000 0.000 0.440 71 E N -0.514 119.661 120.200 -0.042 0.000 2.112 71 E HA -0.070 4.280 4.350 0.001 0.000 0.190 71 E C 2.131 178.719 176.600 -0.021 0.000 0.979 71 E CA 1.123 57.506 56.400 -0.028 0.000 0.814 71 E CB 0.041 29.744 29.700 0.004 0.000 0.762 71 E HN 0.330 8.690 8.360 -0.000 0.000 0.460 72 S N 0.377 116.078 115.700 0.002 0.000 2.370 72 S HA -0.206 4.264 4.470 0.001 0.000 0.226 72 S C 1.822 176.408 174.600 -0.024 0.000 1.033 72 S CA 1.026 59.248 58.200 0.036 0.000 1.011 72 S CB -0.399 62.885 63.200 0.141 0.000 0.852 72 S HN 0.397 8.707 8.310 -0.000 0.000 0.457 73 H N 1.224 120.079 119.070 -0.358 0.000 2.321 73 H HA -0.038 4.519 4.556 0.001 0.000 0.300 73 H C 2.301 177.592 175.328 -0.063 0.000 1.087 73 H CA 1.515 57.327 56.048 -0.395 0.000 1.319 73 H CB -0.277 29.014 29.762 -0.785 0.000 1.379 73 H HN 0.405 8.685 8.280 -0.000 0.000 0.501 74 A N 1.105 123.868 122.820 -0.095 0.000 1.902 74 A HA -0.143 4.178 4.320 0.001 0.000 0.217 74 A C 2.481 180.019 177.584 -0.077 0.000 1.181 74 A CA 1.425 53.377 52.037 -0.141 0.000 0.623 74 A CB -0.741 18.149 19.000 -0.183 0.000 0.818 74 A HN 0.435 8.585 8.150 -0.000 0.000 0.443 75 L N -1.944 119.259 121.223 -0.034 0.000 2.109 75 L HA -0.057 4.284 4.340 0.001 0.000 0.207 75 L C 2.238 179.097 176.870 -0.018 0.000 1.086 75 L CA 2.000 56.833 54.840 -0.011 0.000 0.760 75 L CB -0.795 41.269 42.059 0.010 0.000 0.910 75 L HN 0.487 8.717 8.230 -0.000 0.000 0.437 76 Y N -0.464 119.751 120.300 -0.142 0.000 2.128 76 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 76 Y C 2.708 178.459 175.900 -0.249 0.000 1.154 76 Y CA 2.273 60.251 58.100 -0.203 0.000 1.149 76 Y CB -0.316 37.987 38.460 -0.262 0.000 0.976 76 Y HN 0.346 8.626 8.280 -0.000 0.000 0.505 77 H N -0.907 118.080 119.070 -0.138 0.000 2.428 77 H HA 0.003 4.559 4.556 0.001 0.000 0.296 77 H C 2.302 177.548 175.328 -0.137 0.000 1.062 77 H CA 1.028 56.975 56.048 -0.168 0.000 1.350 77 H CB -0.401 29.254 29.762 -0.179 0.000 1.403 77 H HN 0.494 8.774 8.280 -0.000 0.000 0.533 78 A N 0.542 123.361 122.820 -0.002 0.000 1.908 78 A HA -0.163 4.158 4.320 0.001 0.000 0.218 78 A C 2.581 180.132 177.584 -0.054 0.000 1.181 78 A CA 2.065 54.101 52.037 -0.002 0.000 0.627 78 A CB -0.832 18.178 19.000 0.016 0.000 0.818 78 A HN 0.350 8.500 8.150 -0.000 0.000 0.445 79 T N 0.056 114.523 114.554 -0.145 0.000 2.746 79 T HA -0.128 4.222 4.350 0.001 0.000 0.267 79 T C 1.974 176.539 174.700 -0.225 0.000 1.039 79 T CA 1.563 63.545 62.100 -0.197 0.000 1.142 79 T CB -0.249 68.460 68.868 -0.266 0.000 0.866 79 T HN 0.295 8.535 8.240 -0.000 0.000 0.444 80 M N 1.305 120.712 119.600 -0.323 0.000 2.117 80 M HA -0.052 4.428 4.480 0.001 0.000 0.262 80 M C 2.233 178.517 176.300 -0.028 0.000 1.065 80 M CA 1.498 56.636 55.300 -0.269 0.000 1.114 80 M CB -1.054 31.364 32.600 -0.302 0.000 1.361 80 M HN 0.383 8.673 8.290 -0.000 0.000 0.408 81 E N 0.167 120.402 120.200 0.059 0.000 2.077 81 E HA -0.128 4.223 4.350 0.001 0.000 0.193 81 E C 2.081 178.759 176.600 0.131 0.000 0.989 81 E CA 1.281 57.783 56.400 0.170 0.000 0.800 81 E CB -0.128 29.639 29.700 0.111 0.000 0.746 81 E HN 0.501 8.861 8.360 -0.000 0.000 0.452 82 A N 1.302 124.154 122.820 0.053 0.000 1.933 82 A HA -0.154 4.166 4.320 0.001 0.000 0.218 82 A C 2.178 179.782 177.584 0.034 0.000 1.175 82 A CA 1.007 53.074 52.037 0.051 0.000 0.628 82 A CB -0.606 18.410 19.000 0.026 0.000 0.814 82 A HN 0.147 8.297 8.150 -0.000 0.000 0.444 83 L N -1.642 119.559 121.223 -0.037 0.000 2.275 83 L HA -0.182 4.159 4.340 0.001 0.000 0.215 83 L C 2.374 179.196 176.870 -0.080 0.000 1.119 83 L CA 1.180 55.967 54.840 -0.088 0.000 0.790 83 L CB -0.544 41.410 42.059 -0.176 0.000 0.919 83 L HN 0.506 8.736 8.230 -0.000 0.000 0.443 84 H N -0.842 118.224 119.070 -0.007 0.000 2.387 84 H HA -0.116 4.441 4.556 0.001 0.000 0.299 84 H C 2.229 177.575 175.328 0.030 0.000 1.090 84 H CA 1.450 57.504 56.048 0.011 0.000 1.332 84 H CB -0.091 29.680 29.762 0.015 0.000 1.386 84 H HN 0.321 8.601 8.280 -0.000 0.000 0.516 85 G N -0.519 108.379 108.800 0.163 0.000 2.421 85 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 85 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 85 G C 1.713 176.690 174.900 0.127 0.000 1.143 85 G CA 0.883 46.067 45.100 0.140 0.000 0.784 85 G HN 0.258 8.548 8.290 -0.000 0.000 0.541 86 V N 1.467 121.435 119.914 0.090 0.000 2.379 86 V HA -0.112 4.008 4.120 0.001 0.000 0.245 86 V C 3.172 179.289 176.094 0.040 0.000 1.044 86 V CA 2.378 64.713 62.300 0.060 0.000 1.036 86 V CB -0.467 31.362 31.823 0.010 0.000 0.664 86 V HN 0.625 8.815 8.190 -0.000 0.000 0.453 87 T N -3.272 111.292 114.554 0.016 0.000 3.040 87 T HA 0.074 4.424 4.350 0.001 0.000 0.252 87 T C 1.050 175.772 174.700 0.037 0.000 1.064 87 T CA 0.067 62.168 62.100 0.002 0.000 1.110 87 T CB -0.091 68.748 68.868 -0.048 0.000 0.921 87 T HN 0.360 8.600 8.240 -0.000 0.000 0.480 88 R N 0.850 121.391 120.500 0.070 0.000 3.336 88 R HA -0.137 4.203 4.340 0.001 0.000 0.260 88 R C 1.048 177.394 176.300 0.078 0.000 1.032 88 R CA 0.400 56.553 56.100 0.088 0.000 0.693 88 R CB -1.887 28.465 30.300 0.086 0.000 1.134 88 R HN 0.840 9.110 8.270 -0.000 0.000 0.433 89 G N -1.617 107.236 108.800 0.088 0.000 2.797 89 G HA2 -0.160 3.801 3.960 0.001 0.000 0.195 89 G HA3 -0.160 3.801 3.960 0.001 0.000 0.195 89 G C -0.496 174.439 174.900 0.058 0.000 1.026 89 G CA -0.218 44.932 45.100 0.083 0.000 0.759 89 G HN 0.179 8.469 8.290 -0.000 0.000 0.475 90 E N 0.129 120.345 120.200 0.027 0.000 2.241 90 E HA 0.445 4.795 4.350 0.001 0.000 0.263 90 E C -0.558 176.025 176.600 -0.029 0.000 0.882 90 E CA -0.637 55.767 56.400 0.006 0.000 0.769 90 E CB 1.568 31.273 29.700 0.009 0.000 1.185 90 E HN 0.276 8.636 8.360 -0.000 0.000 0.415 91 M N 4.551 124.115 119.600 -0.059 0.000 3.709 91 M HA 0.248 4.729 4.480 0.001 0.000 0.202 91 M C -1.165 175.099 176.300 -0.060 0.000 1.360 91 M CA 0.184 55.423 55.300 -0.102 0.000 1.600 91 M CB -0.330 32.170 32.600 -0.168 0.000 1.061 91 M HN 0.266 8.556 8.290 -0.000 0.000 0.575 92 L N 0.453 121.651 121.223 -0.042 0.000 2.401 92 L HA 0.498 4.838 4.340 0.001 0.000 0.266 92 L C -0.251 176.600 176.870 -0.032 0.000 0.991 92 L CA -0.616 54.207 54.840 -0.027 0.000 0.818 92 L CB 2.312 44.363 42.059 -0.014 0.000 1.321 92 L HN 0.425 8.655 8.230 -0.000 0.000 0.413 93 L N 0.819 122.022 121.223 -0.033 0.000 3.405 93 L HA 0.359 4.700 4.340 0.001 0.000 0.176 93 L C 2.132 178.982 176.870 -0.033 0.000 1.340 93 L CA 0.697 55.512 54.840 -0.041 0.000 0.975 93 L CB -0.629 41.396 42.059 -0.057 0.000 1.509 93 L HN 0.806 9.036 8.230 -0.000 0.000 0.646 94 G N 0.381 109.163 108.800 -0.030 0.000 2.469 94 G HA2 -0.309 3.651 3.960 0.001 0.000 0.220 94 G HA3 -0.309 3.651 3.960 0.001 0.000 0.220 94 G C 1.709 176.602 174.900 -0.012 0.000 1.136 94 G CA 1.363 46.451 45.100 -0.021 0.000 0.759 94 G HN 0.489 8.779 8.290 -0.000 0.000 0.562 95 S N 0.048 115.745 115.700 -0.006 0.000 2.442 95 S HA 0.087 4.558 4.470 0.001 0.000 0.236 95 S C 1.730 176.327 174.600 -0.004 0.000 1.007 95 S CA 0.674 58.873 58.200 -0.002 0.000 0.965 95 S CB -0.186 63.016 63.200 0.004 0.000 0.773 95 S HN 0.268 8.578 8.310 -0.000 0.000 0.504 96 L N 1.129 122.347 121.223 -0.009 0.000 2.928 96 L HA 0.432 4.772 4.340 0.001 0.000 0.246 96 L C 0.163 177.025 176.870 -0.014 0.000 1.239 96 L CA -0.439 54.396 54.840 -0.009 0.000 1.035 96 L CB -0.016 42.038 42.059 -0.008 0.000 1.360 96 L HN 0.200 8.430 8.230 -0.000 0.000 0.529 97 L N 1.627 122.841 121.223 -0.015 0.000 3.678 97 L HA -0.252 4.089 4.340 0.001 0.000 0.425 97 L C 0.437 177.290 176.870 -0.029 0.000 1.240 97 L CA 1.193 56.022 54.840 -0.019 0.000 0.876 97 L CB -1.044 41.006 42.059 -0.014 0.000 1.766 97 L HN 0.662 8.892 8.230 -0.000 0.000 0.917 98 R N -1.960 118.519 120.500 -0.036 0.000 2.808 98 R HA 0.883 5.224 4.340 0.001 0.000 0.272 98 R C -0.505 175.760 176.300 -0.058 0.000 0.995 98 R CA -0.328 55.741 56.100 -0.052 0.000 0.917 98 R CB 2.021 32.285 30.300 -0.059 0.000 1.217 98 R HN 0.109 8.379 8.270 -0.000 0.000 0.471 99 T N 0.377 114.888 114.554 -0.072 0.000 2.906 99 T HA 0.573 4.923 4.350 0.001 0.000 0.295 99 T C -0.967 173.678 174.700 -0.091 0.000 1.061 99 T CA -0.565 61.491 62.100 -0.074 0.000 1.000 99 T CB 1.699 70.527 68.868 -0.066 0.000 1.103 99 T HN 0.651 8.891 8.240 -0.000 0.000 0.486 100 V N 0.833 120.693 119.914 -0.090 0.000 2.769 100 V HA 1.030 5.150 4.120 0.001 0.000 0.312 100 V C 0.076 176.112 176.094 -0.096 0.000 1.061 100 V CA -0.692 61.547 62.300 -0.102 0.000 0.931 100 V CB 1.578 33.342 31.823 -0.098 0.000 1.010 100 V HN 1.155 9.345 8.190 -0.000 0.000 0.433 101 G N 3.621 112.352 108.800 -0.115 0.000 2.626 101 G HA2 0.705 4.666 3.960 0.001 0.000 0.304 101 G HA3 0.705 4.666 3.960 0.001 0.000 0.304 101 G C -1.296 173.523 174.900 -0.135 0.000 1.385 101 G CA -0.686 44.351 45.100 -0.104 0.000 0.957 101 G HN 0.829 9.119 8.290 -0.000 0.000 0.504 102 L N 1.693 122.866 121.223 -0.083 0.000 2.388 102 L HA 0.672 5.013 4.340 0.001 0.000 0.264 102 L C 0.118 176.978 176.870 -0.016 0.000 0.998 102 L CA -1.242 53.555 54.840 -0.072 0.000 0.817 102 L CB 2.750 44.807 42.059 -0.002 0.000 1.338 102 L HN 0.686 8.916 8.230 -0.000 0.000 0.414 103 R N 1.360 121.842 120.500 -0.030 0.000 2.604 103 R HA 0.812 5.153 4.340 0.001 0.000 0.287 103 R C -1.304 175.040 176.300 0.073 0.000 0.970 103 R CA -0.604 55.471 56.100 -0.041 0.000 0.946 103 R CB 1.446 31.722 30.300 -0.039 0.000 1.127 103 R HN 0.432 8.702 8.270 -0.000 0.000 0.473 104 F N -1.146 118.801 119.950 -0.005 0.000 2.613 104 F HA 0.892 5.419 4.527 0.001 0.000 0.314 104 F C -1.484 174.318 175.800 0.005 0.000 1.075 104 F CA -1.455 56.545 58.000 0.001 0.000 0.945 104 F CB 1.841 40.836 39.000 -0.009 0.000 1.310 104 F HN 0.774 9.074 8.300 -0.000 0.000 0.467 105 A N 1.657 124.633 122.820 0.259 0.000 2.393 105 A HA 0.802 5.122 4.320 0.001 0.000 0.306 105 A C -1.882 175.820 177.584 0.196 0.000 1.050 105 A CA -0.869 51.263 52.037 0.157 0.000 0.724 105 A CB 1.682 20.711 19.000 0.049 0.000 1.248 105 A HN 0.861 9.011 8.150 -0.000 0.000 0.424 106 V N 2.781 122.801 119.914 0.177 0.000 2.444 106 V HA 0.519 4.640 4.120 0.001 0.000 0.294 106 V C -0.801 175.349 176.094 0.094 0.000 1.022 106 V CA -0.366 62.013 62.300 0.131 0.000 0.850 106 V CB 1.198 33.105 31.823 0.140 0.000 0.992 106 V HN 0.768 8.958 8.190 -0.000 0.000 0.426 107 L N 5.096 126.363 121.223 0.073 0.000 2.346 107 L HA 0.693 5.034 4.340 0.001 0.000 0.276 107 L C -0.105 176.877 176.870 0.187 0.000 1.006 107 L CA -0.156 54.724 54.840 0.066 0.000 0.817 107 L CB 1.704 43.694 42.059 -0.115 0.000 1.272 107 L HN 0.602 8.832 8.230 -0.000 0.000 0.421 108 R N 2.585 123.275 120.500 0.316 0.000 2.532 108 R HA 0.800 5.140 4.340 0.001 0.000 0.297 108 R C -0.882 175.723 176.300 0.508 0.000 0.984 108 R CA -0.197 56.115 56.100 0.354 0.000 0.884 108 R CB 1.793 32.225 30.300 0.219 0.000 1.182 108 R HN 0.811 9.081 8.270 -0.000 0.000 0.442 109 G N 1.969 111.054 108.800 0.476 0.000 2.315 109 G HA2 -0.009 3.952 3.960 0.001 0.000 0.294 109 G HA3 -0.009 3.952 3.960 0.001 0.000 0.294 109 G C -1.938 173.075 174.900 0.188 0.000 1.300 109 G CA -0.842 44.333 45.100 0.125 0.000 0.843 109 G HN 0.467 8.757 8.290 -0.000 0.000 0.527 110 N N 1.153 119.805 118.700 -0.079 0.000 2.439 110 N HA 0.490 5.230 4.740 0.001 0.000 0.249 110 N C -1.527 173.996 175.510 0.022 0.000 1.003 110 N CA -2.256 50.862 53.050 0.114 0.000 0.942 110 N CB 2.012 40.559 38.487 0.099 0.000 1.115 110 N HN 0.168 8.548 8.380 -0.000 0.000 0.505 111 P HA 0.098 4.518 4.420 -0.000 0.000 0.255 111 P C -0.625 176.486 177.300 -0.315 0.000 1.248 111 P CA 0.266 63.311 63.100 -0.091 0.000 0.807 111 P CB 0.026 31.584 31.700 -0.238 0.000 1.150 112 Y N 0.031 120.313 120.300 -0.030 0.000 2.432 112 Y HA 0.255 4.805 4.550 0.001 0.000 0.322 112 Y C 2.099 178.048 175.900 0.082 0.000 1.246 112 Y CA -0.527 57.568 58.100 -0.007 0.000 1.268 112 Y CB 0.802 39.228 38.460 -0.056 0.000 1.276 112 Y HN -0.236 8.044 8.280 -0.000 0.000 0.499 113 E N 0.030 120.385 120.200 0.258 0.000 2.106 113 E HA -0.110 4.241 4.350 0.001 0.000 0.192 113 E C 0.247 176.947 176.600 0.167 0.000 0.984 113 E CA 0.850 57.383 56.400 0.221 0.000 0.806 113 E CB 0.099 29.862 29.700 0.105 0.000 0.750 113 E HN 0.303 8.663 8.360 -0.000 0.000 0.458 114 S N 0.603 116.395 115.700 0.154 0.000 2.489 114 S HA 0.026 4.496 4.470 0.001 0.000 0.277 114 S C 0.690 175.353 174.600 0.105 0.000 1.230 114 S CA -0.575 57.685 58.200 0.100 0.000 1.053 114 S CB 0.741 63.979 63.200 0.063 0.000 0.955 114 S HN 0.022 8.332 8.310 -0.000 0.000 0.488 115 E N 3.551 123.795 120.200 0.073 0.000 2.478 115 E HA 0.027 4.377 4.350 0.001 0.000 0.198 115 E C 1.812 178.452 176.600 0.067 0.000 1.046 115 E CA 0.686 57.124 56.400 0.063 0.000 0.870 115 E CB -0.430 29.290 29.700 0.032 0.000 0.818 115 E HN 0.692 9.052 8.360 -0.000 0.000 0.527 116 A N 1.045 123.900 122.820 0.058 0.000 2.119 116 A HA -0.096 4.225 4.320 0.001 0.000 0.217 116 A C 1.753 179.378 177.584 0.067 0.000 1.153 116 A CA 0.659 52.724 52.037 0.047 0.000 0.692 116 A CB -0.063 18.953 19.000 0.026 0.000 0.799 116 A HN -0.024 8.126 8.150 -0.000 0.000 0.458 117 E N -0.246 120.017 120.200 0.106 0.000 2.418 117 E HA 0.146 4.497 4.350 0.001 0.000 0.197 117 E C 1.401 178.201 176.600 0.333 0.000 1.026 117 E CA 0.654 57.161 56.400 0.180 0.000 0.862 117 E CB -0.627 29.128 29.700 0.092 0.000 0.799 117 E HN 0.688 9.048 8.360 -0.000 0.000 0.518 118 G N 1.534 110.471 108.800 0.228 0.000 2.697 118 G HA2 -0.257 3.704 3.960 0.001 0.000 0.240 118 G HA3 -0.257 3.704 3.960 0.001 0.000 0.240 118 G C -0.580 174.511 174.900 0.318 0.000 1.346 118 G CA -0.103 45.110 45.100 0.190 0.000 0.887 118 G HN 0.181 8.471 8.290 -0.000 0.000 0.569 119 D N -0.281 120.240 120.400 0.202 0.000 2.302 119 D HA 0.605 5.246 4.640 0.001 0.000 0.248 119 D C -0.100 176.360 176.300 0.268 0.000 1.094 119 D CA 0.346 54.495 54.000 0.248 0.000 0.897 119 D CB 0.630 41.506 40.800 0.127 0.000 1.200 119 D HN 0.427 8.797 8.370 -0.000 0.000 0.429 120 W N 1.198 122.610 121.300 0.188 0.000 2.929 120 W HA 0.618 5.279 4.660 0.001 0.000 0.345 120 W C -0.518 176.110 176.519 0.180 0.000 1.151 120 W CA -0.837 56.629 57.345 0.202 0.000 1.111 120 W CB 1.022 30.641 29.460 0.264 0.000 1.449 120 W HN 0.104 8.284 8.180 -0.000 0.000 0.572 121 I N 1.643 122.431 120.570 0.364 0.000 2.582 121 I HA 0.770 4.940 4.170 0.001 0.000 0.292 121 I C -1.047 175.197 176.117 0.211 0.000 1.066 121 I CA -0.783 60.660 61.300 0.237 0.000 1.053 121 I CB 1.397 39.474 38.000 0.128 0.000 1.241 121 I HN 0.466 8.676 8.210 -0.000 0.000 0.421 122 A N 6.866 129.779 122.820 0.155 0.000 2.343 122 A HA 0.774 5.094 4.320 0.001 0.000 0.316 122 A C -1.487 176.144 177.584 0.079 0.000 1.104 122 A CA -0.503 51.597 52.037 0.106 0.000 0.768 122 A CB 1.534 20.572 19.000 0.063 0.000 1.213 122 A HN 0.440 8.590 8.150 -0.000 0.000 0.456 123 V N 2.321 122.276 119.914 0.069 0.000 2.384 123 V HA 0.572 4.692 4.120 0.001 0.000 0.287 123 V C 0.058 176.196 176.094 0.074 0.000 1.020 123 V CA -0.253 62.083 62.300 0.060 0.000 0.850 123 V CB 1.471 33.301 31.823 0.013 0.000 0.987 123 V HN 0.896 9.086 8.190 -0.000 0.000 0.436 124 S N 5.841 121.603 115.700 0.103 0.000 2.513 124 S HA 0.833 5.303 4.470 0.001 0.000 0.299 124 S C -0.784 173.909 174.600 0.155 0.000 1.087 124 S CA -0.609 57.664 58.200 0.122 0.000 1.012 124 S CB 1.603 64.868 63.200 0.108 0.000 1.044 124 S HN 0.521 8.831 8.310 -0.000 0.000 0.485 125 L N 3.048 124.364 121.223 0.155 0.000 2.431 125 L HA 0.621 4.961 4.340 0.001 0.000 0.266 125 L C -1.538 175.394 176.870 0.103 0.000 0.978 125 L CA -0.862 54.057 54.840 0.130 0.000 0.822 125 L CB 1.715 43.820 42.059 0.077 0.000 1.310 125 L HN 0.741 8.971 8.230 -0.000 0.000 0.409 126 Y N 1.867 122.084 120.300 -0.138 0.000 2.441 126 Y HA 0.805 5.355 4.550 0.001 0.000 0.334 126 Y C -0.295 175.435 175.900 -0.285 0.000 1.061 126 Y CA -0.190 57.668 58.100 -0.404 0.000 1.032 126 Y CB 2.194 40.345 38.460 -0.515 0.000 1.266 126 Y HN 0.679 8.959 8.280 -0.000 0.000 0.441 127 G N 2.083 110.139 108.800 -1.240 0.000 2.485 127 G HA2 0.448 4.409 3.960 0.001 0.000 0.182 127 G HA3 0.448 4.409 3.960 0.001 0.000 0.182 127 G C -1.231 173.250 174.900 -0.698 0.000 1.172 127 G CA -0.212 44.325 45.100 -0.940 0.000 0.996 127 G HN 0.985 9.275 8.290 -0.000 0.000 0.496 128 T N -1.616 112.709 114.554 -0.383 0.000 2.907 128 T HA 0.772 5.123 4.350 0.001 0.000 0.292 128 T C -0.817 173.763 174.700 -0.200 0.000 1.043 128 T CA -0.576 61.373 62.100 -0.251 0.000 1.003 128 T CB 2.225 70.981 68.868 -0.188 0.000 1.084 128 T HN 1.025 9.265 8.240 -0.000 0.000 0.483 129 I N 0.640 121.082 120.570 -0.214 0.000 2.647 129 I HA 0.765 4.936 4.170 0.001 0.000 0.295 129 I C -0.157 175.793 176.117 -0.279 0.000 1.078 129 I CA -0.281 60.891 61.300 -0.213 0.000 1.048 129 I CB 1.683 39.573 38.000 -0.183 0.000 1.239 129 I HN 1.150 9.360 8.210 -0.000 0.000 0.421 130 G N 4.087 112.771 108.800 -0.194 0.000 2.488 130 G HA2 0.592 4.552 3.960 0.001 0.000 0.301 130 G HA3 0.592 4.552 3.960 0.001 0.000 0.301 130 G C -1.486 173.351 174.900 -0.106 0.000 1.339 130 G CA -0.236 44.761 45.100 -0.172 0.000 0.803 130 G HN 0.868 9.158 8.290 -0.000 0.000 0.482 131 A N 0.277 123.050 122.820 -0.078 0.000 2.466 131 A HA 0.578 4.899 4.320 0.001 0.000 0.238 131 A C -1.470 176.084 177.584 -0.050 0.000 1.074 131 A CA -0.574 51.432 52.037 -0.052 0.000 0.774 131 A CB -0.075 18.903 19.000 -0.036 0.000 1.015 131 A HN 0.417 8.567 8.150 -0.000 0.000 0.498 132 P HA 0.224 4.644 4.420 -0.000 0.000 0.249 132 P C -0.860 176.421 177.300 -0.031 0.000 1.686 132 P CA 0.800 63.877 63.100 -0.037 0.000 0.873 132 P CB -0.598 31.084 31.700 -0.031 0.000 1.828 133 I N -0.310 120.241 120.570 -0.032 0.000 2.512 133 I HA 0.239 4.409 4.170 0.001 0.000 0.287 133 I C 0.538 176.638 176.117 -0.029 0.000 1.069 133 I CA -1.172 60.112 61.300 -0.026 0.000 1.056 133 I CB 2.608 40.596 38.000 -0.020 0.000 1.229 133 I HN -0.175 8.035 8.210 -0.000 0.000 0.429 134 K N 4.348 124.732 120.400 -0.027 0.000 2.530 134 K HA 0.118 4.438 4.320 0.001 0.000 0.280 134 K C 1.116 177.702 176.600 -0.024 0.000 1.004 134 K CA 1.648 57.918 56.287 -0.028 0.000 1.071 134 K CB 0.262 32.748 32.500 -0.024 0.000 0.876 134 K HN 0.967 9.217 8.250 -0.000 0.000 0.487 135 G N 3.267 112.051 108.800 -0.026 0.000 2.258 135 G HA2 -0.239 3.721 3.960 0.001 0.000 0.233 135 G HA3 -0.239 3.721 3.960 0.001 0.000 0.233 135 G C 0.206 175.097 174.900 -0.015 0.000 1.006 135 G CA 0.000 45.090 45.100 -0.017 0.000 0.620 135 G HN 0.559 8.849 8.290 -0.000 0.000 0.511 136 L N 2.422 123.631 121.223 -0.024 0.000 2.536 136 L HA 0.463 4.803 4.340 0.001 0.000 0.242 136 L C 0.540 177.380 176.870 -0.049 0.000 1.280 136 L CA 0.117 54.944 54.840 -0.023 0.000 1.221 136 L CB -0.399 41.647 42.059 -0.022 0.000 1.449 136 L HN 0.624 8.854 8.230 -0.000 0.000 0.405 137 E N 0.136 120.308 120.200 -0.048 0.000 2.407 137 E HA 0.499 4.850 4.350 0.001 0.000 0.279 137 E C -1.454 175.121 176.600 -0.042 0.000 1.012 137 E CA -0.927 55.408 56.400 -0.110 0.000 0.800 137 E CB 1.806 31.442 29.700 -0.106 0.000 1.276 137 E HN 0.332 8.692 8.360 -0.000 0.000 0.452 138 H N -1.089 117.970 119.070 -0.018 0.000 2.908 138 H HA 0.532 5.088 4.556 0.001 0.000 0.350 138 H C -0.842 174.471 175.328 -0.024 0.000 1.217 138 H CA -1.072 54.974 56.048 -0.004 0.000 1.168 138 H CB 0.735 30.509 29.762 0.021 0.000 1.891 138 H HN 0.495 8.775 8.280 -0.000 0.000 0.566 139 E N -0.237 120.120 120.200 0.262 0.000 2.390 139 E HA 0.358 4.708 4.350 0.001 0.000 0.261 139 E C -0.507 176.222 176.600 0.215 0.000 1.076 139 E CA -0.023 56.453 56.400 0.125 0.000 0.905 139 E CB 0.898 30.749 29.700 0.251 0.000 0.984 139 E HN 0.572 8.932 8.360 -0.000 0.000 0.427 140 T N 1.299 115.849 114.554 -0.007 0.000 2.900 140 T HA 0.622 4.973 4.350 0.001 0.000 0.303 140 T C -1.850 172.861 174.700 0.019 0.000 1.142 140 T CA -0.580 61.585 62.100 0.107 0.000 1.007 140 T CB 0.480 69.365 68.868 0.027 0.000 1.156 140 T HN 0.308 8.548 8.240 -0.000 0.000 0.490 141 F N 0.602 120.624 119.950 0.119 0.000 2.631 141 F HA 0.766 5.294 4.527 0.001 0.000 0.308 141 F C 0.499 176.355 175.800 0.093 0.000 1.097 141 F CA -0.406 57.683 58.000 0.149 0.000 0.952 141 F CB 2.799 41.893 39.000 0.157 0.000 1.307 141 F HN 0.869 9.169 8.300 -0.000 0.000 0.450 142 G N 0.703 109.689 108.800 0.309 0.000 2.732 142 G HA2 0.606 4.566 3.960 0.001 0.000 0.296 142 G HA3 0.606 4.566 3.960 0.001 0.000 0.296 142 G C -2.548 172.450 174.900 0.164 0.000 1.448 142 G CA -0.730 44.488 45.100 0.196 0.000 0.911 142 G HN 0.539 8.829 8.290 -0.000 0.000 0.528 143 V N 0.242 120.231 119.914 0.126 0.000 2.686 143 V HA 0.886 5.006 4.120 0.001 0.000 0.306 143 V C 0.438 176.582 176.094 0.084 0.000 1.065 143 V CA -0.209 62.150 62.300 0.098 0.000 0.894 143 V CB 1.943 33.817 31.823 0.084 0.000 1.004 143 V HN 1.245 9.435 8.190 -0.000 0.000 0.424 144 G N 3.930 112.776 108.800 0.077 0.000 2.542 144 G HA2 0.827 4.787 3.960 0.001 0.000 0.311 144 G HA3 0.827 4.787 3.960 0.001 0.000 0.311 144 G C -1.370 173.590 174.900 0.099 0.000 1.298 144 G CA -0.522 44.626 45.100 0.080 0.000 0.973 144 G HN 0.580 8.870 8.290 -0.000 0.000 0.487 145 I N 1.678 122.329 120.570 0.134 0.000 2.533 145 I HA 0.410 4.581 4.170 0.001 0.000 0.290 145 I C -0.906 175.372 176.117 0.267 0.000 1.056 145 I CA -0.879 60.545 61.300 0.208 0.000 1.057 145 I CB 2.649 40.778 38.000 0.214 0.000 1.240 145 I HN 0.378 8.588 8.210 -0.000 0.000 0.423 146 N N 3.377 122.243 118.700 0.277 0.000 2.416 146 N HA 0.350 5.091 4.740 0.001 0.000 0.276 146 N C -1.122 174.366 175.510 -0.037 0.000 1.261 146 N CA -0.644 52.484 53.050 0.131 0.000 0.790 146 N CB 1.592 40.048 38.487 -0.052 0.000 1.554 146 N HN 0.532 8.912 8.380 -0.000 0.000 0.481 147 H N 0.974 119.705 119.070 -0.565 0.000 2.551 147 H HA 0.600 5.156 4.556 0.001 0.000 0.358 147 H C -0.312 174.735 175.328 -0.468 0.000 1.151 147 H CA -0.176 55.206 56.048 -1.110 0.000 1.374 147 H CB 1.421 30.352 29.762 -1.386 0.000 1.473 147 H HN 0.561 8.841 8.280 -0.000 0.000 0.574 148 I N 0.000 120.360 120.570 -0.350 0.000 2.984 148 I HA 0.000 4.171 4.170 0.001 0.000 0.288 148 I CA 0.000 61.192 61.300 -0.180 0.000 1.566 148 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 148 I HN 0.000 8.210 8.210 -0.000 0.000 0.494