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 2kgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVTETVDGQG QAWRHHNGFD FAVIKELKTA ASQYGATAPY TLAIVESVAD DATA SEQUENCE NWLTPTDWNT LVRAVLSGGD HLLWKSEFFE NCRDTAKRNQ QAGNGWDFDM DATA SEQUENCE LTGSGNYSST DAQMQYDPGL FAQIQAAATK AWRKLPVKGD 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 P HA 0.000 4.493 4.420 0.121 0.000 0.216 1 P C 0.000 177.367 177.300 0.112 0.000 1.155 1 P CA 0.000 63.161 63.100 0.102 0.000 0.800 1 P CB 0.000 31.748 31.700 0.079 0.000 0.726 2 V N 0.897 120.912 119.914 0.168 0.000 2.495 2 V HA 0.546 4.884 4.120 0.118 -0.147 0.298 2 V C -1.595 174.655 176.094 0.260 0.000 1.031 2 V CA -1.623 60.785 62.300 0.179 0.000 0.871 2 V CB 3.241 35.182 31.823 0.195 0.000 0.988 2 V HN 0.890 9.091 8.190 0.198 0.109 0.432 3 T N 5.680 120.332 114.554 0.163 0.000 2.807 3 T HA 0.361 5.013 4.350 0.502 0.000 0.279 3 T C -2.260 172.445 174.700 0.008 0.000 0.993 3 T CA -2.667 59.558 62.100 0.208 0.000 0.970 3 T CB 2.049 70.959 68.868 0.070 0.000 0.950 3 T HN 0.081 8.369 8.240 0.081 0.000 0.441 4 E N 7.567 127.727 120.200 -0.066 0.000 2.214 4 E HA 0.292 4.501 4.350 -0.339 -0.063 0.274 4 E C -1.548 174.872 176.600 -0.301 0.000 0.977 4 E CA -1.828 54.352 56.400 -0.367 0.000 0.827 4 E CB 1.861 31.118 29.700 -0.738 0.000 1.130 4 E HN 0.320 8.864 8.360 0.307 0.000 0.394 5 T N 2.925 117.195 114.554 -0.474 0.000 2.916 5 T HA 0.361 4.497 4.350 -0.356 0.000 0.298 5 T C -1.827 172.530 174.700 -0.573 0.000 1.031 5 T CA -1.495 60.258 62.100 -0.578 0.000 0.993 5 T CB 1.714 70.018 68.868 -0.939 0.000 1.045 5 T HN 0.923 8.730 8.240 -0.526 0.117 0.454 6 V N 2.360 122.124 119.914 -0.250 0.000 2.581 6 V HA 0.886 5.267 4.120 0.153 -0.169 0.303 6 V C -1.695 174.516 176.094 0.195 0.000 1.041 6 V CA -3.618 58.698 62.300 0.026 0.000 0.907 6 V CB 2.379 34.221 31.823 0.032 0.000 0.994 6 V HN 0.192 8.263 8.190 -0.199 0.000 0.442 7 D N 5.101 125.771 120.400 0.450 0.000 2.229 7 D HA 0.216 5.051 4.640 0.325 0.000 0.249 7 D C 1.130 177.523 176.300 0.154 0.000 1.027 7 D CA -1.520 52.689 54.000 0.349 0.000 0.923 7 D CB 3.487 44.475 40.800 0.313 0.000 1.174 7 D HN 0.532 9.200 8.370 0.497 0.000 0.443 8 G N 1.643 110.504 108.800 0.101 0.000 2.527 8 G HA2 -0.216 3.774 3.960 0.050 0.000 0.219 8 G HA3 -0.216 3.771 3.960 0.045 0.000 0.219 8 G C 0.333 175.256 174.900 0.039 0.000 1.117 8 G CA 1.330 46.463 45.100 0.056 0.000 0.759 8 G HN 0.430 8.788 8.290 0.112 0.000 0.556 9 Q N -0.164 119.658 119.800 0.036 0.000 2.403 9 Q HA -0.015 4.332 4.340 0.011 0.000 0.203 9 Q C 0.934 176.946 176.000 0.020 0.000 0.932 9 Q CA -0.536 55.276 55.803 0.015 0.000 0.945 9 Q CB 0.352 29.085 28.738 -0.008 0.000 1.045 9 Q HN -0.268 8.310 8.270 0.047 -0.280 0.511 10 G N 0.303 109.127 108.800 0.041 0.000 2.159 10 G HA2 -0.383 3.604 3.960 0.044 0.000 0.227 10 G HA3 -0.383 3.593 3.960 0.026 0.000 0.227 10 G C -1.306 173.626 174.900 0.054 0.000 0.986 10 G CA -0.300 44.825 45.100 0.041 0.000 0.651 10 G HN 0.325 8.467 8.290 0.058 0.184 0.523 11 Q N -1.628 118.216 119.800 0.073 0.000 2.259 11 Q HA 0.138 4.512 4.340 0.057 0.000 0.249 11 Q C -1.710 174.429 176.000 0.233 0.000 0.914 11 Q CA -1.288 54.569 55.803 0.089 0.000 0.904 11 Q CB 1.061 29.794 28.738 -0.007 0.000 1.213 11 Q HN -0.663 7.597 8.270 0.070 0.052 0.428 12 A N 3.795 126.733 122.820 0.197 0.000 2.304 12 A HA 0.644 5.245 4.320 0.233 -0.141 0.323 12 A C -1.356 176.414 177.584 0.311 0.000 1.195 12 A CA -1.117 51.043 52.037 0.206 0.000 0.826 12 A CB 1.954 20.973 19.000 0.031 0.000 1.184 12 A HN 0.286 8.504 8.150 0.114 0.000 0.496 13 W N 0.722 121.969 121.300 -0.088 0.000 2.961 13 W HA 0.450 5.061 4.660 -0.081 0.000 0.368 13 W C -2.642 173.828 176.519 -0.081 0.000 1.213 13 W CA -1.961 55.343 57.345 -0.068 0.000 1.173 13 W CB 1.789 31.240 29.460 -0.015 0.000 1.487 13 W HN 0.921 9.126 8.180 0.041 0.000 0.585 14 R N -1.371 119.174 120.500 0.075 0.000 2.709 14 R HA 0.449 4.713 4.340 -0.254 -0.077 0.270 14 R C -2.505 173.863 176.300 0.113 0.000 1.038 14 R CA -0.808 55.241 56.100 -0.085 0.000 0.872 14 R CB 1.522 31.707 30.300 -0.192 0.000 1.259 14 R HN -0.115 8.332 8.270 0.296 0.000 0.473 15 H N -0.515 118.430 119.070 -0.208 0.000 2.821 15 H HA 0.413 4.844 4.556 -0.209 0.000 0.373 15 H C -1.370 173.865 175.328 -0.156 0.000 1.165 15 H CA -1.524 54.420 56.048 -0.174 0.000 1.154 15 H CB 4.700 34.403 29.762 -0.098 0.000 1.765 15 H HN 0.247 8.516 8.280 -0.017 0.000 0.549 16 H N 0.722 119.813 119.070 0.034 0.000 2.652 16 H HA -0.060 4.493 4.556 -0.005 0.000 0.349 16 H C -0.737 174.582 175.328 -0.014 0.000 1.099 16 H CA 1.513 57.553 56.048 -0.014 0.000 1.417 16 H CB 0.836 30.558 29.762 -0.067 0.000 1.457 16 H HN 0.246 8.443 8.280 -0.140 0.000 0.568 17 N N 2.294 121.045 118.700 0.085 0.000 2.292 17 N HA 0.098 4.852 4.740 0.023 0.000 0.303 17 N C -0.312 175.137 175.510 -0.102 0.000 1.140 17 N CA -0.880 52.177 53.050 0.012 0.000 0.788 17 N CB 2.872 41.374 38.487 0.027 0.000 1.361 17 N HN 0.534 8.864 8.380 0.092 0.106 0.489 18 G N -0.746 107.975 108.800 -0.130 0.000 2.614 18 G HA2 -0.139 3.498 3.960 -0.539 0.000 0.239 18 G HA3 -0.139 3.738 3.960 -0.139 0.000 0.239 18 G C -0.674 174.115 174.900 -0.185 0.000 1.240 18 G CA -0.462 44.478 45.100 -0.267 0.000 0.842 18 G HN 0.050 8.302 8.290 -0.062 0.000 0.584 19 F N -2.125 117.888 119.950 0.104 0.000 2.541 19 F HA -0.206 4.390 4.527 0.115 0.000 0.378 19 F C 0.187 176.070 175.800 0.138 0.000 1.068 19 F CA 0.045 58.119 58.000 0.123 0.000 1.199 19 F CB 0.283 39.367 39.000 0.141 0.000 1.091 19 F HN -0.160 7.731 8.300 -0.682 0.000 0.555 20 D N 4.454 125.006 120.400 0.254 0.000 2.346 20 D HA -0.137 4.615 4.640 0.186 0.000 0.260 20 D C 0.524 176.955 176.300 0.218 0.000 1.252 20 D CA -0.162 53.954 54.000 0.193 0.000 0.895 20 D CB 0.786 41.655 40.800 0.115 0.000 1.097 20 D HN 0.035 8.538 8.370 0.221 0.000 0.489 21 F N 8.904 128.923 119.950 0.115 0.000 2.146 21 F HA -0.391 4.204 4.527 0.112 0.000 0.298 21 F C 0.503 176.350 175.800 0.077 0.000 1.096 21 F CA 3.464 61.524 58.000 0.099 0.000 1.275 21 F CB 0.210 39.260 39.000 0.084 0.000 1.008 21 F HN 0.130 8.646 8.300 0.360 0.000 0.480 22 A N -0.588 122.261 122.820 0.049 0.000 1.917 22 A HA -0.379 3.908 4.320 -0.056 0.000 0.219 22 A C 1.905 179.424 177.584 -0.107 0.000 1.182 22 A CA 3.202 55.218 52.037 -0.034 0.000 0.633 22 A CB -1.008 18.017 19.000 0.042 0.000 0.819 22 A HN 0.069 8.370 8.150 0.181 -0.042 0.448 23 V N -0.599 119.279 119.914 -0.059 0.000 2.261 23 V HA -0.433 3.657 4.120 -0.050 0.000 0.246 23 V C 2.179 178.216 176.094 -0.096 0.000 1.047 23 V CA 3.990 66.260 62.300 -0.051 0.000 1.015 23 V CB -0.654 31.173 31.823 0.008 0.000 0.642 23 V HN -0.623 7.791 8.190 -0.006 -0.227 0.446 24 I N -0.546 119.943 120.570 -0.135 0.000 2.163 24 I HA -0.512 3.628 4.170 -0.050 0.000 0.243 24 I C 2.229 178.166 176.117 -0.299 0.000 1.085 24 I CA 2.829 64.028 61.300 -0.168 0.000 1.347 24 I CB -1.610 36.297 38.000 -0.156 0.000 1.044 24 I HN -0.256 7.897 8.210 -0.096 0.000 0.408 25 K N 0.367 120.417 120.400 -0.583 0.000 2.032 25 K HA -0.441 3.543 4.320 -0.559 0.000 0.209 25 K C 2.393 178.871 176.600 -0.202 0.000 1.048 25 K CA 4.100 60.058 56.287 -0.548 0.000 0.927 25 K CB -0.156 31.925 32.500 -0.697 0.000 0.712 25 K HN 0.473 8.157 8.250 -0.742 0.120 0.441 26 E N -1.520 118.598 120.200 -0.137 0.000 2.230 26 E HA -0.171 4.180 4.350 0.001 0.000 0.192 26 E C 2.586 179.179 176.600 -0.011 0.000 0.987 26 E CA 2.247 58.629 56.400 -0.030 0.000 0.841 26 E CB 0.162 29.865 29.700 0.006 0.000 0.783 26 E HN -0.310 7.947 8.360 -0.171 0.000 0.481 27 L N 0.881 122.077 121.223 -0.046 0.000 2.141 27 L HA -0.234 4.080 4.340 -0.044 0.000 0.209 27 L C 1.440 178.326 176.870 0.027 0.000 1.094 27 L CA 2.869 57.702 54.840 -0.011 0.000 0.763 27 L CB -0.263 41.813 42.059 0.028 0.000 0.908 27 L HN 0.330 8.516 8.230 -0.073 0.000 0.437 28 K N -0.586 119.808 120.400 -0.010 0.000 2.057 28 K HA -0.129 4.447 4.320 -0.008 -0.260 0.206 28 K C 2.150 178.767 176.600 0.029 0.000 1.050 28 K CA 2.385 58.667 56.287 -0.009 0.000 0.935 28 K CB -0.743 31.729 32.500 -0.048 0.000 0.715 28 K HN 0.272 8.302 8.250 -0.053 0.188 0.439 29 T N 2.358 116.938 114.554 0.043 0.000 2.643 29 T HA -0.448 3.946 4.350 0.074 0.000 0.264 29 T C 1.705 176.507 174.700 0.169 0.000 1.045 29 T CA 4.708 66.864 62.100 0.093 0.000 1.155 29 T CB -0.181 68.747 68.868 0.100 0.000 0.863 29 T HN -0.293 7.861 8.240 0.014 0.095 0.420 30 A N -0.016 122.930 122.820 0.210 0.000 1.933 30 A HA -0.249 4.400 4.320 0.548 0.000 0.218 30 A C 1.611 179.351 177.584 0.260 0.000 1.175 30 A CA 2.851 55.078 52.037 0.316 0.000 0.628 30 A CB -0.894 18.213 19.000 0.179 0.000 0.814 30 A HN 0.090 8.337 8.150 0.161 0.000 0.444 31 A N -2.896 120.015 122.820 0.151 0.000 1.940 31 A HA -0.333 4.057 4.320 0.118 0.000 0.219 31 A C 1.954 179.586 177.584 0.079 0.000 1.176 31 A CA 3.055 55.151 52.037 0.098 0.000 0.631 31 A CB -0.571 18.444 19.000 0.024 0.000 0.814 31 A HN 0.240 8.344 8.150 0.116 0.116 0.446 32 S N -2.644 113.104 115.700 0.079 0.000 2.439 32 S HA -0.130 4.353 4.470 0.022 0.000 0.224 32 S C 1.833 176.467 174.600 0.058 0.000 1.029 32 S CA 3.527 61.756 58.200 0.048 0.000 0.946 32 S CB 0.238 63.460 63.200 0.036 0.000 0.797 32 S HN -0.395 7.825 8.310 0.101 0.151 0.504 33 Q N 2.206 122.069 119.800 0.106 0.000 2.159 33 Q HA -0.053 4.292 4.340 0.009 0.000 0.194 33 Q C 2.258 178.273 176.000 0.026 0.000 0.968 33 Q CA 2.327 58.171 55.803 0.067 0.000 0.837 33 Q CB -0.135 28.686 28.738 0.139 0.000 0.920 33 Q HN -0.304 7.933 8.270 0.165 0.132 0.485 34 Y N -1.202 119.137 120.300 0.066 0.000 2.301 34 Y HA -0.158 4.427 4.550 0.058 0.000 0.295 34 Y C 0.607 176.550 175.900 0.073 0.000 1.119 34 Y CA 1.899 60.048 58.100 0.082 0.000 1.162 34 Y CB 1.254 39.811 38.460 0.161 0.000 1.046 34 Y HN 0.015 8.416 8.280 0.411 0.125 0.538 35 G N -2.388 106.554 108.800 0.238 0.000 2.719 35 G HA2 -0.237 3.919 3.960 0.109 0.000 0.686 35 G HA3 -0.237 3.795 3.960 0.119 0.000 0.686 35 G C -1.898 173.115 174.900 0.187 0.000 1.201 35 G CA -0.438 44.754 45.100 0.154 0.000 0.768 35 G HN -0.380 8.069 8.290 0.264 0.000 0.629 36 A N 2.546 125.467 122.820 0.169 0.000 2.805 36 A HA 0.080 4.556 4.320 0.259 0.000 0.301 36 A C -1.167 176.548 177.584 0.219 0.000 1.557 36 A CA -0.066 52.127 52.037 0.261 0.000 1.254 36 A CB -0.543 18.718 19.000 0.435 0.000 1.114 36 A HN 0.435 8.653 8.150 0.113 0.000 0.553 37 T N 0.599 115.258 114.554 0.174 0.000 3.515 37 T HA -0.163 4.256 4.350 0.115 0.000 0.280 37 T C -1.241 173.533 174.700 0.124 0.000 0.886 37 T CA 0.179 62.356 62.100 0.128 0.000 0.820 37 T CB 0.207 69.140 68.868 0.108 0.000 1.163 37 T HN -0.255 8.092 8.240 0.179 0.000 0.805 38 A N 4.177 127.100 122.820 0.171 0.000 2.454 38 A HA 0.385 4.807 4.320 0.170 0.000 0.260 38 A C -1.447 176.238 177.584 0.168 0.000 1.106 38 A CA -1.359 50.806 52.037 0.213 0.000 0.780 38 A CB -0.209 19.023 19.000 0.385 0.000 1.044 38 A HN -0.520 7.746 8.150 0.194 0.000 0.498 39 P HA -0.330 4.115 4.420 0.042 0.000 0.218 39 P C 0.615 177.943 177.300 0.047 0.000 1.154 39 P CA 2.742 65.887 63.100 0.075 0.000 0.872 39 P CB 0.099 31.849 31.700 0.082 0.000 0.790 40 Y N -2.744 117.503 120.300 -0.089 0.000 2.030 40 Y HA -0.380 4.071 4.550 -0.164 0.000 0.274 40 Y C 2.053 177.837 175.900 -0.192 0.000 1.153 40 Y CA 3.619 61.584 58.100 -0.225 0.000 1.115 40 Y CB -0.263 37.850 38.460 -0.579 0.000 0.969 40 Y HN -0.213 8.158 8.280 0.197 0.028 0.488 41 T N -0.118 114.272 114.554 -0.273 0.000 2.746 41 T HA -0.301 3.754 4.350 -0.492 0.000 0.267 41 T C 2.184 176.789 174.700 -0.159 0.000 1.039 41 T CA 3.673 65.624 62.100 -0.248 0.000 1.142 41 T CB -0.334 68.542 68.868 0.012 0.000 0.866 41 T HN -0.485 7.715 8.240 -0.067 0.000 0.444 42 L N -2.699 118.471 121.223 -0.088 0.000 2.291 42 L HA 0.070 4.322 4.340 -0.146 0.000 0.214 42 L C 1.903 178.679 176.870 -0.158 0.000 1.120 42 L CA 2.338 57.108 54.840 -0.117 0.000 0.799 42 L CB -2.643 39.363 42.059 -0.088 0.000 0.925 42 L HN -0.727 7.479 8.230 -0.040 0.000 0.446 43 A N 1.106 123.830 122.820 -0.160 0.000 1.933 43 A HA -0.314 3.927 4.320 -0.132 0.000 0.218 43 A C 2.000 179.466 177.584 -0.196 0.000 1.175 43 A CA 3.308 55.249 52.037 -0.160 0.000 0.628 43 A CB -0.639 18.280 19.000 -0.135 0.000 0.814 43 A HN 0.176 8.137 8.150 -0.151 0.098 0.444 44 I N -1.067 119.346 120.570 -0.262 0.000 2.233 44 I HA -0.478 3.563 4.170 -0.215 0.000 0.243 44 I C 1.730 177.740 176.117 -0.177 0.000 1.093 44 I CA 4.070 65.225 61.300 -0.241 0.000 1.380 44 I CB -0.278 37.530 38.000 -0.320 0.000 1.067 44 I HN -0.553 7.353 8.210 -0.314 0.116 0.413 45 V N 0.233 120.034 119.914 -0.188 0.000 2.250 45 V HA -0.589 3.424 4.120 -0.178 0.000 0.250 45 V C 2.294 178.234 176.094 -0.257 0.000 1.060 45 V CA 4.534 66.691 62.300 -0.237 0.000 1.030 45 V CB -0.914 30.679 31.823 -0.383 0.000 0.643 45 V HN 0.144 8.160 8.190 -0.190 0.059 0.445 46 E N -2.165 117.894 120.200 -0.235 0.000 2.152 46 E HA -0.290 3.906 4.350 -0.257 0.000 0.192 46 E C 2.249 178.749 176.600 -0.168 0.000 0.983 46 E CA 2.480 58.751 56.400 -0.215 0.000 0.818 46 E CB -0.573 29.014 29.700 -0.188 0.000 0.758 46 E HN -0.007 8.220 8.360 -0.221 0.000 0.467 47 S N 0.475 116.086 115.700 -0.148 0.000 2.387 47 S HA -0.174 4.226 4.470 -0.118 0.000 0.226 47 S C 2.067 176.606 174.600 -0.103 0.000 1.026 47 S CA 3.309 61.436 58.200 -0.122 0.000 0.972 47 S CB 0.052 63.182 63.200 -0.117 0.000 0.814 47 S HN -0.401 7.729 8.310 -0.158 0.085 0.477 48 V N 1.544 121.401 119.914 -0.095 0.000 2.427 48 V HA -0.328 3.766 4.120 -0.043 0.000 0.248 48 V C 1.250 177.331 176.094 -0.023 0.000 1.051 48 V CA 3.670 65.941 62.300 -0.048 0.000 1.048 48 V CB -0.098 31.715 31.823 -0.016 0.000 0.666 48 V HN 0.261 8.382 8.190 -0.115 0.000 0.456 49 A N -2.389 120.392 122.820 -0.066 0.000 2.168 49 A HA -0.172 4.216 4.320 0.114 0.000 0.215 49 A C -0.418 177.152 177.584 -0.025 0.000 1.152 49 A CA 1.699 53.724 52.037 -0.021 0.000 0.716 49 A CB -0.449 18.457 19.000 -0.156 0.000 0.794 49 A HN -0.670 7.326 8.150 -0.125 0.080 0.465 50 D N -3.470 116.893 120.400 -0.062 0.000 2.355 50 D HA -0.097 4.721 4.640 -0.052 -0.209 0.218 50 D C -0.015 176.258 176.300 -0.045 0.000 1.004 50 D CA 0.642 54.611 54.000 -0.051 0.000 0.880 50 D CB 0.529 41.269 40.800 -0.099 0.000 0.911 50 D HN -0.526 7.591 8.370 -0.083 0.203 0.528 51 N N -1.588 117.066 118.700 -0.077 0.000 2.476 51 N HA 0.224 4.656 4.740 -0.512 0.000 0.276 51 N C -0.799 174.650 175.510 -0.103 0.000 1.204 51 N CA -0.179 52.729 53.050 -0.237 0.000 0.974 51 N CB 2.244 40.651 38.487 -0.133 0.000 1.204 51 N HN -0.663 7.509 8.380 -0.026 0.191 0.543 52 W N -1.470 119.788 121.300 -0.071 0.000 2.446 52 W HA -0.056 4.573 4.660 -0.051 0.000 0.316 52 W C -1.356 175.201 176.519 0.064 0.000 1.376 52 W CA 0.066 57.365 57.345 -0.077 0.000 1.300 52 W CB -0.428 28.893 29.460 -0.232 0.000 1.351 52 W HN 0.454 8.351 8.180 -0.471 0.000 0.530 53 L N 4.663 126.062 121.223 0.294 0.000 2.371 53 L HA 0.366 4.746 4.340 0.066 0.000 0.262 53 L C -1.164 175.545 176.870 -0.268 0.000 1.006 53 L CA -1.327 53.518 54.840 0.009 0.000 0.818 53 L CB 4.841 46.880 42.059 -0.032 0.000 1.354 53 L HN -0.080 8.414 8.230 0.440 0.000 0.415 54 T N -1.883 112.456 114.554 -0.359 0.000 2.930 54 T HA 0.721 4.958 4.350 -0.545 -0.214 0.290 54 T C -1.478 172.942 174.700 -0.468 0.000 1.052 54 T CA -3.321 58.530 62.100 -0.414 0.000 1.017 54 T CB 0.606 69.407 68.868 -0.111 0.000 1.137 54 T HN 0.859 9.397 8.240 -0.197 -0.415 0.511 55 P HA -0.197 4.545 4.420 0.537 0.000 0.219 55 P C 0.936 178.381 177.300 0.242 0.000 1.146 55 P CA 2.523 65.726 63.100 0.172 0.000 0.808 55 P CB -0.079 31.730 31.700 0.182 0.000 0.779 56 T N -1.483 113.152 114.554 0.135 0.000 2.668 56 T HA -0.346 4.104 4.350 0.167 0.000 0.262 56 T C 1.190 176.059 174.700 0.282 0.000 1.045 56 T CA 5.028 67.230 62.100 0.169 0.000 1.152 56 T CB -0.386 68.535 68.868 0.088 0.000 0.864 56 T HN -0.076 8.151 8.240 0.048 0.041 0.419 57 D N 1.022 121.606 120.400 0.307 0.000 2.277 57 D HA -0.206 4.816 4.640 0.636 0.000 0.208 57 D C 2.039 178.620 176.300 0.467 0.000 0.962 57 D CA 2.134 56.420 54.000 0.477 0.000 0.865 57 D CB -1.062 40.011 40.800 0.455 0.000 0.939 57 D HN -0.671 7.810 8.370 0.186 0.000 0.510 58 W N 1.727 123.175 121.300 0.247 0.000 2.329 58 W HA -0.364 4.492 4.660 0.327 0.000 0.324 58 W C 2.033 178.814 176.519 0.437 0.000 1.222 58 W CA 2.812 60.366 57.345 0.348 0.000 1.270 58 W CB -0.836 28.756 29.460 0.221 0.000 1.167 58 W HN 0.429 8.710 8.180 0.362 0.116 0.467 59 N N -2.526 116.458 118.700 0.473 0.000 2.149 59 N HA -0.298 4.504 4.740 0.104 0.000 0.188 59 N C 2.705 178.281 175.510 0.110 0.000 1.019 59 N CA 3.273 56.447 53.050 0.206 0.000 0.857 59 N CB -0.340 38.251 38.487 0.173 0.000 0.997 59 N HN 0.093 8.655 8.380 0.482 0.107 0.426 60 T N 3.293 117.918 114.554 0.118 0.000 2.777 60 T HA -0.368 3.927 4.350 -0.090 0.000 0.266 60 T C 1.593 176.276 174.700 -0.028 0.000 1.040 60 T CA 4.176 66.239 62.100 -0.061 0.000 1.141 60 T CB 0.043 68.722 68.868 -0.316 0.000 0.868 60 T HN -0.568 7.779 8.240 0.210 0.019 0.444 61 L N 1.310 122.623 121.223 0.152 0.000 1.976 61 L HA -0.328 4.088 4.340 0.125 0.000 0.209 61 L C 1.272 178.255 176.870 0.189 0.000 1.071 61 L CA 3.210 58.185 54.840 0.226 0.000 0.746 61 L CB -0.077 42.232 42.059 0.417 0.000 0.890 61 L HN -0.156 8.047 8.230 0.272 0.190 0.432 62 V N -1.104 118.910 119.914 0.168 0.000 2.282 62 V HA -0.542 3.694 4.120 0.193 0.000 0.249 62 V C 1.204 177.176 176.094 -0.203 0.000 1.057 62 V CA 4.055 66.291 62.300 -0.107 0.000 1.032 62 V CB -0.045 31.297 31.823 -0.802 0.000 0.645 62 V HN 0.018 8.366 8.190 0.263 0.000 0.447 63 R N -3.230 117.180 120.500 -0.150 0.000 2.189 63 R HA -0.209 4.026 4.340 -0.174 0.000 0.223 63 R C 0.604 176.836 176.300 -0.113 0.000 1.092 63 R CA 2.567 58.586 56.100 -0.135 0.000 0.989 63 R CB -0.525 29.722 30.300 -0.088 0.000 0.876 63 R HN -0.496 7.706 8.270 -0.113 0.000 0.457 64 A N -0.831 121.939 122.820 -0.083 0.000 1.909 64 A HA 0.047 4.331 4.320 -0.060 0.000 0.210 64 A C 1.667 179.213 177.584 -0.063 0.000 1.273 64 A CA 1.849 53.850 52.037 -0.060 0.000 0.654 64 A CB 0.939 19.915 19.000 -0.040 0.000 0.945 64 A HN -0.573 7.391 8.150 -0.063 0.149 0.471 65 V N -3.341 116.548 119.914 -0.043 0.000 2.380 65 V HA -0.181 3.920 4.120 -0.031 0.000 0.251 65 V C -0.307 175.719 176.094 -0.113 0.000 1.063 65 V CA 3.202 65.483 62.300 -0.032 0.000 1.055 65 V CB -0.443 31.429 31.823 0.081 0.000 0.657 65 V HN -0.027 8.156 8.190 -0.012 0.000 0.455 66 L N -2.417 118.657 121.223 -0.247 0.000 2.286 66 L HA 0.248 4.446 4.340 -0.236 0.000 0.265 66 L C -1.342 175.373 176.870 -0.258 0.000 1.012 66 L CA -1.151 53.487 54.840 -0.338 0.000 0.818 66 L CB 2.514 44.149 42.059 -0.707 0.000 1.337 66 L HN -0.458 7.600 8.230 -0.265 0.013 0.438 67 S N -1.522 114.042 115.700 -0.227 0.000 2.689 67 S HA 0.315 4.761 4.470 -0.170 -0.078 0.274 67 S C 0.063 174.571 174.600 -0.153 0.000 1.176 67 S CA -0.489 57.612 58.200 -0.165 0.000 1.014 67 S CB 1.560 64.695 63.200 -0.108 0.000 1.071 67 S HN 0.027 8.195 8.310 -0.236 0.000 0.478 68 G N 7.606 116.319 108.800 -0.146 0.000 4.686 68 G HA2 -0.287 3.616 3.960 -0.094 0.000 0.235 68 G HA3 -0.287 3.613 3.960 -0.100 0.000 0.235 68 G C 0.131 174.958 174.900 -0.122 0.000 1.589 68 G CA 0.557 45.588 45.100 -0.114 0.000 1.172 68 G HN 0.126 8.439 8.290 -0.151 -0.114 0.660 69 G N 2.366 111.073 108.800 -0.156 0.000 2.448 69 G HA2 -0.312 3.593 3.960 -0.092 0.000 0.218 69 G HA3 -0.312 3.556 3.960 -0.154 0.000 0.218 69 G C 0.281 175.030 174.900 -0.251 0.000 1.135 69 G CA 1.060 46.066 45.100 -0.157 0.000 0.784 69 G HN -0.168 8.024 8.290 -0.163 0.000 0.543 70 D N 2.008 122.148 120.400 -0.432 0.000 2.160 70 D HA -0.475 3.474 4.640 -1.153 0.000 0.189 70 D C 1.198 177.302 176.300 -0.326 0.000 1.003 70 D CA 3.312 56.902 54.000 -0.685 0.000 0.846 70 D CB -1.208 39.132 40.800 -0.767 0.000 0.949 70 D HN -0.243 7.856 8.370 -0.413 0.023 0.446 71 H N 1.590 120.509 119.070 -0.252 0.000 2.319 71 H HA -0.244 4.233 4.556 -0.133 0.000 0.299 71 H C 2.516 177.821 175.328 -0.039 0.000 1.092 71 H CA 3.142 59.115 56.048 -0.125 0.000 1.302 71 H CB 0.440 30.148 29.762 -0.090 0.000 1.373 71 H HN -0.419 7.811 8.280 -0.084 0.000 0.497 72 L N -2.228 119.006 121.223 0.018 0.000 1.976 72 L HA -0.097 4.248 4.340 0.009 0.000 0.209 72 L C 2.522 179.395 176.870 0.005 0.000 1.071 72 L CA 2.895 57.746 54.840 0.017 0.000 0.746 72 L CB -0.901 41.187 42.059 0.050 0.000 0.890 72 L HN -0.515 7.737 8.230 0.038 0.000 0.432 73 L N -2.239 118.999 121.223 0.025 0.000 2.121 73 L HA -0.117 4.269 4.340 0.076 0.000 0.200 73 L C 2.564 179.537 176.870 0.171 0.000 1.077 73 L CA 2.802 57.700 54.840 0.096 0.000 0.766 73 L CB -1.329 40.801 42.059 0.118 0.000 0.931 73 L HN -0.440 7.784 8.230 -0.011 0.000 0.452 74 W N -1.009 120.228 121.300 -0.105 0.000 2.315 74 W HA -0.266 4.710 4.660 -0.027 -0.332 0.323 74 W C 2.783 179.181 176.519 -0.202 0.000 1.233 74 W CA 1.519 58.762 57.345 -0.169 0.000 1.267 74 W CB -1.182 28.034 29.460 -0.406 0.000 1.160 74 W HN -0.480 7.857 8.180 0.261 0.000 0.474 75 K N -3.768 116.600 120.400 -0.052 0.000 2.166 75 K HA -0.122 4.147 4.320 -0.084 0.000 0.201 75 K C 2.516 179.180 176.600 0.107 0.000 1.052 75 K CA 1.759 57.982 56.287 -0.106 0.000 0.969 75 K CB -0.402 31.933 32.500 -0.275 0.000 0.761 75 K HN -0.331 7.882 8.250 -0.062 0.000 0.459 76 S N -0.376 115.333 115.700 0.015 0.000 2.428 76 S HA -0.189 4.435 4.470 0.256 0.000 0.230 76 S C 1.547 176.251 174.600 0.174 0.000 1.014 76 S CA 3.800 62.068 58.200 0.112 0.000 0.957 76 S CB -0.603 62.603 63.200 0.010 0.000 0.784 76 S HN 0.109 8.381 8.310 -0.064 0.000 0.499 77 E N 2.164 122.448 120.200 0.141 0.000 2.230 77 E HA -0.138 4.273 4.350 0.101 0.000 0.192 77 E C 1.431 178.110 176.600 0.133 0.000 0.987 77 E CA 1.687 58.160 56.400 0.122 0.000 0.841 77 E CB -0.255 29.507 29.700 0.103 0.000 0.783 77 E HN -0.715 7.705 8.360 0.121 0.013 0.481 78 F N 2.572 122.525 119.950 0.006 0.000 2.075 78 F HA -0.356 4.143 4.527 -0.047 0.000 0.297 78 F C 1.563 177.298 175.800 -0.108 0.000 1.113 78 F CA 3.894 61.844 58.000 -0.083 0.000 1.218 78 F CB -0.135 38.769 39.000 -0.160 0.000 0.984 78 F HN -0.540 7.794 8.300 0.279 0.133 0.472 79 F N -3.278 116.732 119.950 0.101 0.000 2.171 79 F HA -0.502 4.006 4.527 -0.031 0.000 0.300 79 F C 2.301 178.081 175.800 -0.033 0.000 1.090 79 F CA 4.461 62.473 58.000 0.019 0.000 1.293 79 F CB -0.595 38.455 39.000 0.084 0.000 1.013 79 F HN -0.029 8.463 8.300 0.320 0.000 0.486 80 E N -1.268 119.028 120.200 0.161 0.000 2.028 80 E HA -0.385 4.027 4.350 0.103 0.000 0.191 80 E C 2.450 179.058 176.600 0.013 0.000 0.988 80 E CA 2.800 59.252 56.400 0.086 0.000 0.799 80 E CB -0.566 29.180 29.700 0.077 0.000 0.755 80 E HN -0.517 7.883 8.360 0.194 0.076 0.447 81 N N 0.487 119.163 118.700 -0.040 0.000 2.244 81 N HA -0.224 4.492 4.740 -0.040 0.000 0.183 81 N C 2.107 177.535 175.510 -0.136 0.000 1.016 81 N CA 3.011 56.013 53.050 -0.080 0.000 0.866 81 N CB -0.889 37.547 38.487 -0.084 0.000 0.980 81 N HN 0.435 8.686 8.380 -0.028 0.113 0.430 82 C N 1.169 120.318 119.300 -0.252 0.000 2.436 82 C HA -0.276 4.024 4.460 -0.266 0.000 0.277 82 C C 1.657 176.611 174.990 -0.060 0.000 1.241 82 C CA 4.902 63.758 59.018 -0.270 0.000 1.721 82 C CB -0.974 26.456 27.740 -0.515 0.000 2.043 82 C HN 0.463 8.490 8.230 -0.310 0.017 0.472 83 R N -1.193 119.318 120.500 0.018 0.000 2.153 83 R HA -0.164 4.275 4.340 0.164 0.000 0.218 83 R C 2.167 178.512 176.300 0.074 0.000 1.072 83 R CA 2.399 58.569 56.100 0.116 0.000 0.990 83 R CB -0.912 29.501 30.300 0.188 0.000 0.889 83 R HN -0.549 7.724 8.270 0.005 0.000 0.452 84 D N 0.023 120.443 120.400 0.033 0.000 2.084 84 D HA -0.226 4.430 4.640 0.027 0.000 0.194 84 D C 1.969 178.281 176.300 0.021 0.000 0.990 84 D CA 3.977 57.990 54.000 0.022 0.000 0.826 84 D CB 0.013 40.816 40.800 0.005 0.000 0.971 84 D HN 0.264 8.557 8.370 0.017 0.088 0.453 85 T N 2.177 116.736 114.554 0.009 0.000 2.788 85 T HA -0.325 4.033 4.350 0.013 0.000 0.268 85 T C 1.469 176.202 174.700 0.054 0.000 1.044 85 T CA 4.707 66.816 62.100 0.015 0.000 1.139 85 T CB -0.281 68.577 68.868 -0.016 0.000 0.867 85 T HN -0.045 8.080 8.240 -0.012 0.107 0.454 86 A N 1.364 124.233 122.820 0.081 0.000 1.902 86 A HA -0.314 4.102 4.320 0.160 0.000 0.217 86 A C 1.837 179.477 177.584 0.095 0.000 1.181 86 A CA 3.169 55.290 52.037 0.140 0.000 0.623 86 A CB -0.812 18.334 19.000 0.244 0.000 0.818 86 A HN -0.120 7.962 8.150 0.065 0.107 0.443 87 K N -1.284 119.149 120.400 0.055 0.000 2.032 87 K HA -0.415 3.900 4.320 -0.008 0.000 0.209 87 K C 2.742 179.358 176.600 0.027 0.000 1.048 87 K CA 3.500 59.798 56.287 0.018 0.000 0.927 87 K CB -0.236 32.271 32.500 0.011 0.000 0.712 87 K HN 0.050 8.233 8.250 0.060 0.104 0.441 88 R N -1.794 118.727 120.500 0.036 0.000 2.075 88 R HA -0.267 4.090 4.340 0.028 0.000 0.232 88 R C 2.880 179.214 176.300 0.056 0.000 1.126 88 R CA 2.544 58.667 56.100 0.037 0.000 0.963 88 R CB -0.500 29.819 30.300 0.031 0.000 0.858 88 R HN -0.490 7.802 8.270 0.037 0.000 0.435 89 N N -0.525 118.223 118.700 0.081 0.000 2.300 89 N HA -0.098 4.712 4.740 0.116 0.000 0.179 89 N C 2.299 177.877 175.510 0.114 0.000 1.016 89 N CA 2.598 55.721 53.050 0.121 0.000 0.876 89 N CB -0.139 38.452 38.487 0.175 0.000 0.979 89 N HN 0.226 8.654 8.380 0.081 0.000 0.432 90 Q N -2.143 117.712 119.800 0.092 0.000 2.425 90 Q HA -0.052 4.386 4.340 0.078 -0.051 0.204 90 Q C 1.865 177.884 176.000 0.031 0.000 0.933 90 Q CA 0.455 56.298 55.803 0.067 0.000 0.939 90 Q CB -1.203 27.573 28.738 0.065 0.000 1.044 90 Q HN 0.279 8.495 8.270 0.086 0.105 0.513 91 Q N -0.277 119.539 119.800 0.028 0.000 2.152 91 Q HA -0.257 4.086 4.340 0.005 0.000 0.206 91 Q C 1.161 177.173 176.000 0.020 0.000 0.985 91 Q CA 2.441 58.254 55.803 0.017 0.000 0.863 91 Q CB -0.969 27.780 28.738 0.019 0.000 0.904 91 Q HN -0.339 7.940 8.270 0.033 0.010 0.422 92 A N -3.842 118.998 122.820 0.033 0.000 2.072 92 A HA 0.036 4.369 4.320 0.023 0.000 0.216 92 A C 0.448 178.042 177.584 0.016 0.000 1.156 92 A CA -0.096 51.959 52.037 0.031 0.000 0.701 92 A CB 0.575 19.607 19.000 0.052 0.000 0.816 92 A HN -0.555 7.515 8.150 0.047 0.109 0.458 93 G N -1.098 107.714 108.800 0.020 0.000 2.248 93 G HA2 -0.296 3.729 3.960 0.012 0.000 0.263 93 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.263 93 G C 0.087 174.964 174.900 -0.038 0.000 1.082 93 G CA 0.167 45.267 45.100 -0.001 0.000 0.863 93 G HN -0.565 7.578 8.290 0.036 0.169 0.495 94 N N 0.678 119.367 118.700 -0.019 0.000 2.120 94 N HA -0.269 4.341 4.740 -0.217 0.000 0.188 94 N C 1.161 176.455 175.510 -0.359 0.000 1.024 94 N CA 1.453 54.410 53.050 -0.155 0.000 0.852 94 N CB 0.617 39.171 38.487 0.112 0.000 1.003 94 N HN -0.427 8.030 8.380 0.050 -0.048 0.424 95 G N -3.269 105.449 108.800 -0.136 0.000 2.325 95 G HA2 -0.301 3.685 3.960 0.043 0.000 0.248 95 G HA3 -0.301 3.520 3.960 -0.233 0.000 0.248 95 G C -1.628 173.197 174.900 -0.126 0.000 1.108 95 G CA 0.020 45.045 45.100 -0.125 0.000 0.881 95 G HN 0.045 8.742 8.290 0.011 -0.400 0.494 96 W N -1.916 119.463 121.300 0.133 0.000 2.961 96 W HA 0.258 4.972 4.660 0.090 0.000 0.368 96 W C -1.198 175.387 176.519 0.109 0.000 1.213 96 W CA -1.173 56.234 57.345 0.103 0.000 1.173 96 W CB 1.650 31.161 29.460 0.085 0.000 1.487 96 W HN -0.944 7.550 8.180 0.251 -0.163 0.585 97 D N -2.624 117.982 120.400 0.344 0.000 3.821 97 D HA -0.552 4.210 4.640 0.130 -0.044 0.204 97 D C 0.101 176.507 176.300 0.177 0.000 1.303 97 D CA 3.681 57.804 54.000 0.206 0.000 2.340 97 D CB -1.457 39.468 40.800 0.209 0.000 1.233 97 D HN 0.262 8.831 8.370 0.331 0.000 0.420 98 F N 0.273 120.280 119.950 0.096 0.000 2.075 98 F HA -0.382 4.177 4.527 0.053 0.000 0.297 98 F C 0.818 176.637 175.800 0.032 0.000 1.113 98 F CA 3.667 61.707 58.000 0.066 0.000 1.218 98 F CB 0.260 39.309 39.000 0.082 0.000 0.984 98 F HN 0.076 8.512 8.300 0.366 0.084 0.472 99 D N -3.036 117.149 120.400 -0.358 0.000 2.197 99 D HA -0.204 4.016 4.640 -0.700 0.000 0.212 99 D C 1.884 178.014 176.300 -0.285 0.000 0.963 99 D CA 2.978 56.652 54.000 -0.543 0.000 0.864 99 D CB 0.198 40.505 40.800 -0.822 0.000 1.009 99 D HN 0.397 8.729 8.370 -0.062 0.000 0.479 100 M N -2.382 117.143 119.600 -0.126 0.000 2.064 100 M HA -0.183 4.256 4.480 -0.068 0.000 0.260 100 M C 0.052 176.369 176.300 0.030 0.000 1.073 100 M CA 2.710 57.996 55.300 -0.024 0.000 1.124 100 M CB -0.266 32.391 32.600 0.095 0.000 1.326 100 M HN -0.108 8.143 8.290 -0.064 0.000 0.410 101 L N -3.582 117.669 121.223 0.047 0.000 2.395 101 L HA -0.039 4.385 4.340 0.141 0.000 0.268 101 L C -0.994 175.863 176.870 -0.022 0.000 1.223 101 L CA 0.054 54.924 54.840 0.050 0.000 1.093 101 L CB -1.812 40.249 42.059 0.004 0.000 1.349 101 L HN -0.246 7.970 8.230 0.059 0.049 0.427 102 T N 3.566 118.170 114.554 0.084 0.000 3.978 102 T HA 0.059 4.345 4.350 -0.106 0.000 0.312 102 T C -0.685 174.211 174.700 0.327 0.000 0.873 102 T CA 0.702 62.854 62.100 0.087 0.000 1.238 102 T CB 2.152 71.039 68.868 0.032 0.000 0.981 102 T HN 0.415 8.743 8.240 0.206 0.036 0.468 103 G N 1.064 109.990 108.800 0.211 0.000 4.444 103 G HA2 -0.051 4.062 3.960 0.254 0.000 0.158 103 G HA3 -0.051 4.049 3.960 0.233 0.000 0.158 103 G C -2.873 172.063 174.900 0.060 0.000 1.789 103 G CA 1.013 46.234 45.100 0.202 0.000 0.886 103 G HN -0.457 7.892 8.290 0.098 0.000 0.284 104 S N -0.517 115.188 115.700 0.007 0.000 2.523 104 S HA 0.061 4.702 4.470 -0.206 -0.295 0.335 104 S C -0.436 174.107 174.600 -0.095 0.000 0.817 104 S CA -0.421 57.718 58.200 -0.102 0.000 0.800 104 S CB 0.416 63.570 63.200 -0.077 0.000 1.106 104 S HN -0.759 7.581 8.310 0.049 0.000 0.490 105 G N 4.061 112.738 108.800 -0.205 0.000 2.417 105 G HA2 -0.062 3.863 3.960 -0.057 0.000 0.212 105 G HA3 -0.062 3.744 3.960 -0.257 0.000 0.212 105 G C 0.256 175.109 174.900 -0.079 0.000 1.187 105 G CA 0.807 45.816 45.100 -0.151 0.000 0.804 105 G HN 0.491 8.781 8.290 -0.341 -0.205 0.534 106 N N -0.705 117.928 118.700 -0.113 0.000 2.612 106 N HA 0.137 4.919 4.740 0.071 0.000 0.224 106 N C -0.702 174.879 175.510 0.118 0.000 1.051 106 N CA 1.133 54.221 53.050 0.063 0.000 0.889 106 N CB 2.318 40.953 38.487 0.246 0.000 1.449 106 N HN 0.377 9.024 8.380 -0.283 -0.436 0.442 107 Y N -4.917 115.383 120.300 0.000 0.000 2.912 107 Y HA 0.395 4.953 4.550 0.014 0.000 0.250 107 Y C 1.092 176.999 175.900 0.012 0.000 1.073 107 Y CA 0.078 58.185 58.100 0.012 0.000 1.275 107 Y CB 0.776 39.247 38.460 0.018 0.000 1.470 107 Y HN -0.522 7.931 8.280 -0.524 -0.487 0.447 108 S N 1.650 117.228 115.700 -0.204 0.000 2.387 108 S HA -0.360 4.163 4.470 0.088 0.000 0.230 108 S C 0.077 174.661 174.600 -0.028 0.000 1.035 108 S CA 3.724 61.889 58.200 -0.059 0.000 1.014 108 S CB 0.183 63.294 63.200 -0.148 0.000 0.836 108 S HN 0.679 9.035 8.310 -0.757 -0.501 0.466 109 S N -2.260 113.411 115.700 -0.049 0.000 3.007 109 S HA -0.446 4.016 4.470 -0.013 0.000 0.633 109 S C 1.523 176.107 174.600 -0.026 0.000 3.004 109 S CA 1.582 59.773 58.200 -0.016 0.000 3.245 109 S CB -1.211 61.998 63.200 0.014 0.000 0.331 109 S HN -0.171 8.046 8.310 -0.095 0.036 1.768 110 T N 3.785 118.335 114.554 -0.006 0.000 2.788 110 T HA -0.361 3.962 4.350 -0.045 0.000 0.268 110 T C 1.191 175.868 174.700 -0.039 0.000 1.044 110 T CA 3.850 65.943 62.100 -0.012 0.000 1.139 110 T CB -0.176 68.719 68.868 0.045 0.000 0.867 110 T HN 0.251 8.497 8.240 0.011 0.000 0.454 111 D N 2.064 122.455 120.400 -0.014 0.000 2.088 111 D HA -0.313 4.306 4.640 -0.035 0.000 0.191 111 D C 1.479 177.731 176.300 -0.081 0.000 0.992 111 D CA 3.055 57.035 54.000 -0.033 0.000 0.831 111 D CB 0.064 40.863 40.800 -0.001 0.000 0.973 111 D HN -0.748 7.596 8.370 0.005 0.029 0.447 112 A N -1.868 120.923 122.820 -0.049 0.000 1.972 112 A HA -0.346 3.958 4.320 -0.026 0.000 0.219 112 A C 1.931 179.450 177.584 -0.108 0.000 1.169 112 A CA 2.964 54.981 52.037 -0.034 0.000 0.635 112 A CB -0.492 18.532 19.000 0.041 0.000 0.810 112 A HN -0.291 7.845 8.150 -0.023 0.000 0.446 113 Q N -1.141 118.553 119.800 -0.176 0.000 2.079 113 Q HA -0.265 3.936 4.340 -0.232 0.000 0.200 113 Q C 2.320 177.862 176.000 -0.764 0.000 0.974 113 Q CA 2.662 58.268 55.803 -0.327 0.000 0.840 113 Q CB -0.156 28.421 28.738 -0.269 0.000 0.898 113 Q HN -0.534 7.639 8.270 -0.134 0.016 0.430 114 M N -1.631 117.606 119.600 -0.606 0.000 2.549 114 M HA -0.150 3.662 4.480 -1.113 0.000 0.260 114 M C 0.297 176.286 176.300 -0.518 0.000 1.076 114 M CA 2.589 57.476 55.300 -0.689 0.000 1.090 114 M CB -0.082 32.336 32.600 -0.304 0.000 1.418 114 M HN -0.218 7.770 8.290 -0.355 0.089 0.486 115 Q N -4.117 115.478 119.800 -0.342 0.000 2.398 115 Q HA -0.041 4.233 4.340 -0.109 0.000 0.204 115 Q C 0.111 176.096 176.000 -0.026 0.000 0.932 115 Q CA -0.274 55.448 55.803 -0.134 0.000 0.916 115 Q CB 0.508 29.212 28.738 -0.057 0.000 1.024 115 Q HN -0.621 7.279 8.270 -0.320 0.178 0.504 116 Y N -2.810 117.444 120.300 -0.077 0.000 2.537 116 Y HA -0.372 4.265 4.550 -0.006 -0.091 0.382 116 Y C -0.761 175.152 175.900 0.021 0.000 1.683 116 Y CA 1.274 59.347 58.100 -0.045 0.000 1.418 116 Y CB -0.817 37.563 38.460 -0.134 0.000 2.033 116 Y HN -0.177 7.613 8.280 -0.516 0.181 0.268 117 D N -2.514 118.023 120.400 0.229 0.000 2.803 117 D HA 0.365 5.110 4.640 0.175 0.000 0.218 117 D C -1.655 174.684 176.300 0.065 0.000 1.245 117 D CA -1.074 53.014 54.000 0.148 0.000 0.821 117 D CB 3.426 44.340 40.800 0.189 0.000 1.626 117 D HN -0.027 8.528 8.370 0.309 0.000 0.487 118 P HA -0.167 4.327 4.420 0.124 0.000 0.216 118 P C 1.103 178.395 177.300 -0.013 0.000 1.150 118 P CA 2.479 65.618 63.100 0.066 0.000 0.843 118 P CB 0.355 32.093 31.700 0.064 0.000 0.787 119 G N -6.018 102.666 108.800 -0.193 0.000 2.744 119 G HA2 0.018 3.878 3.960 -0.167 0.000 0.211 119 G HA3 0.018 3.737 3.960 -0.401 0.000 0.211 119 G C 1.046 175.651 174.900 -0.492 0.000 1.146 119 G CA 0.784 45.692 45.100 -0.321 0.000 0.787 119 G HN 0.348 8.450 8.290 -0.247 0.039 0.534 120 L N 3.198 124.068 121.223 -0.588 0.000 2.145 120 L HA -0.002 3.981 4.340 -0.595 0.000 0.201 120 L C 0.383 177.198 176.870 -0.091 0.000 1.075 120 L CA 1.759 56.289 54.840 -0.517 0.000 0.773 120 L CB 0.103 41.790 42.059 -0.620 0.000 0.936 120 L HN -0.451 7.310 8.230 -0.458 0.194 0.451 121 F N 0.760 120.684 119.950 -0.042 0.000 2.095 121 F HA -0.527 4.126 4.527 0.209 0.000 0.298 121 F C 0.986 176.787 175.800 0.002 0.000 1.104 121 F CA 3.595 61.640 58.000 0.075 0.000 1.232 121 F CB -0.326 38.685 39.000 0.018 0.000 0.987 121 F HN 0.664 8.973 8.300 0.197 0.109 0.475 122 A N -2.478 120.230 122.820 -0.188 0.000 1.877 122 A HA -0.418 3.647 4.320 -0.424 0.000 0.216 122 A C 1.814 179.255 177.584 -0.238 0.000 1.186 122 A CA 3.229 55.105 52.037 -0.269 0.000 0.620 122 A CB -1.012 17.913 19.000 -0.125 0.000 0.822 122 A HN -0.321 7.824 8.150 -0.007 0.000 0.443 123 Q N -0.848 118.846 119.800 -0.176 0.000 2.079 123 Q HA -0.214 4.051 4.340 -0.125 0.000 0.200 123 Q C 2.468 178.407 176.000 -0.102 0.000 0.974 123 Q CA 2.659 58.381 55.803 -0.134 0.000 0.840 123 Q CB -0.083 28.578 28.738 -0.128 0.000 0.898 123 Q HN -0.639 7.523 8.270 -0.180 0.000 0.430 124 I N -3.259 117.279 120.570 -0.052 0.000 2.315 124 I HA -0.405 3.835 4.170 0.117 0.000 0.248 124 I C 1.720 177.902 176.117 0.108 0.000 1.117 124 I CA 3.439 64.812 61.300 0.122 0.000 1.404 124 I CB -0.588 37.581 38.000 0.281 0.000 1.071 124 I HN 0.378 8.434 8.210 -0.074 0.110 0.419 125 Q N 0.663 120.384 119.800 -0.131 0.000 2.016 125 Q HA -0.476 3.832 4.340 -0.053 0.000 0.200 125 Q C 2.115 177.979 176.000 -0.227 0.000 0.978 125 Q CA 3.585 59.251 55.803 -0.228 0.000 0.833 125 Q CB 0.186 28.585 28.738 -0.565 0.000 0.895 125 Q HN 0.153 8.256 8.270 -0.277 0.000 0.427 126 A N -1.359 121.331 122.820 -0.217 0.000 1.902 126 A HA -0.294 3.911 4.320 -0.191 0.000 0.217 126 A C 1.967 179.453 177.584 -0.164 0.000 1.181 126 A CA 2.851 54.779 52.037 -0.182 0.000 0.623 126 A CB -0.865 18.045 19.000 -0.150 0.000 0.818 126 A HN -0.187 7.822 8.150 -0.235 0.000 0.443 127 A N -2.538 120.196 122.820 -0.144 0.000 1.930 127 A HA -0.366 3.878 4.320 -0.126 0.000 0.217 127 A C 1.463 178.974 177.584 -0.122 0.000 1.175 127 A CA 2.793 54.746 52.037 -0.140 0.000 0.627 127 A CB -0.463 18.430 19.000 -0.178 0.000 0.815 127 A HN -0.165 7.898 8.150 -0.130 0.009 0.443 128 A N -0.530 122.158 122.820 -0.221 0.000 1.835 128 A HA -0.392 3.721 4.320 -0.345 0.000 0.215 128 A C 1.651 178.826 177.584 -0.682 0.000 1.199 128 A CA 3.302 54.965 52.037 -0.622 0.000 0.615 128 A CB -0.905 17.395 19.000 -1.168 0.000 0.838 128 A HN 0.094 8.047 8.150 -0.189 0.084 0.444 129 T N -1.622 112.602 114.554 -0.549 0.000 2.881 129 T HA -0.387 3.616 4.350 -0.579 0.000 0.270 129 T C 1.456 175.994 174.700 -0.269 0.000 1.068 129 T CA 3.299 65.131 62.100 -0.446 0.000 1.131 129 T CB -0.090 68.565 68.868 -0.355 0.000 0.871 129 T HN -0.429 7.531 8.240 -0.466 0.000 0.479 130 K N -0.088 120.204 120.400 -0.180 0.000 1.991 130 K HA -0.339 3.924 4.320 -0.095 0.000 0.212 130 K C 2.360 178.940 176.600 -0.034 0.000 1.049 130 K CA 3.003 59.233 56.287 -0.094 0.000 0.932 130 K CB 0.032 32.486 32.500 -0.077 0.000 0.717 130 K HN -0.717 7.363 8.250 -0.207 0.047 0.441 131 A N -0.476 122.372 122.820 0.047 0.000 1.841 131 A HA -0.185 4.227 4.320 0.154 0.000 0.216 131 A C 2.557 180.215 177.584 0.124 0.000 1.199 131 A CA 2.776 54.921 52.037 0.181 0.000 0.621 131 A CB -0.507 18.754 19.000 0.436 0.000 0.835 131 A HN -0.296 7.879 8.150 0.042 0.000 0.445 132 W N -4.906 116.108 121.300 -0.478 0.000 3.377 132 W HA 0.090 4.232 4.660 -0.864 0.000 0.284 132 W C -0.978 174.465 176.519 -1.792 0.000 1.324 132 W CA 0.294 56.866 57.345 -1.288 0.000 1.568 132 W CB -2.473 26.174 29.460 -1.355 0.000 1.028 132 W HN 0.318 8.446 8.180 0.182 0.160 0.753 133 R N -1.366 118.799 120.500 -0.557 0.000 2.243 133 R HA 0.031 4.198 4.340 -0.288 0.000 0.193 133 R C 1.369 177.807 176.300 0.230 0.000 0.933 133 R CA 0.063 56.046 56.100 -0.195 0.000 1.105 133 R CB 1.285 31.509 30.300 -0.128 0.000 1.169 133 R HN -0.323 7.651 8.270 -0.258 0.141 0.599 134 K N 1.127 121.666 120.400 0.231 0.000 3.156 134 K HA -0.220 4.181 4.320 0.134 0.000 0.276 134 K C -0.043 176.670 176.600 0.189 0.000 0.852 134 K CA 0.711 57.109 56.287 0.184 0.000 1.083 134 K CB -1.753 30.820 32.500 0.121 0.000 1.018 134 K HN -0.585 7.775 8.250 0.185 0.000 0.444 135 L N 0.591 121.950 121.223 0.227 0.000 2.331 135 L HA 0.137 4.524 4.340 0.079 0.000 0.278 135 L C -1.014 175.907 176.870 0.084 0.000 1.106 135 L CA -2.434 52.474 54.840 0.114 0.000 0.824 135 L CB -0.748 41.342 42.059 0.051 0.000 1.142 135 L HN -0.087 8.243 8.230 0.323 0.095 0.443 136 P HA -0.034 4.415 4.420 0.050 0.000 0.214 136 P C -1.195 176.124 177.300 0.033 0.000 1.163 136 P CA 1.202 64.327 63.100 0.042 0.000 0.881 136 P CB 0.349 32.066 31.700 0.030 0.000 0.775 137 V N -2.948 116.976 119.914 0.017 0.000 2.876 137 V HA 0.243 4.373 4.120 0.017 0.000 0.312 137 V C -1.362 174.729 176.094 -0.004 0.000 1.085 137 V CA -1.476 60.829 62.300 0.009 0.000 0.945 137 V CB 2.661 34.486 31.823 0.003 0.000 1.017 137 V HN -0.284 7.912 8.190 0.011 0.000 0.428 138 K N 2.171 122.568 120.400 -0.004 0.000 2.435 138 K HA 0.340 4.640 4.320 -0.032 0.000 0.251 138 K C -0.383 176.208 176.600 -0.015 0.000 0.954 138 K CA -1.179 55.097 56.287 -0.018 0.000 0.820 138 K CB 1.123 33.613 32.500 -0.017 0.000 1.292 138 K HN 0.066 8.318 8.250 0.003 0.000 0.436 139 G N 1.718 110.504 108.800 -0.023 0.000 2.453 139 G HA2 -0.148 3.801 3.960 -0.019 0.000 0.665 139 G HA3 -0.148 3.803 3.960 -0.015 0.000 0.665 139 G C -1.757 173.130 174.900 -0.022 0.000 1.411 139 G CA -0.507 44.581 45.100 -0.019 0.000 0.889 139 G HN 0.019 8.289 8.290 -0.033 0.000 0.651 140 D N 0.000 120.388 120.400 -0.021 0.000 6.856 140 D HA 0.000 4.627 4.640 -0.021 0.000 0.175 140 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 140 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 140 D HN 0.000 8.359 8.370 -0.019 0.000 0.683