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 3bcn_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPEHVDWRAK GAVIPLKNQG KcGSCWAFST VTTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcSKKN HGcKGGYFDR AYQYIIANGG IDTEANYPYK AFQGPcRAAK DATA SEQUENCE KVVRIDGCKG VPQCNENALK NAVASQPSVV AIDASSKQFQ HYKGGIFTGP DATA SEQUENCE cGTKLNHGVV IVGYGKDYWI VRNSWGRHWG EQGYTRMKRV GGCGLcGIAR DATA SEQUENCE LPFYPTKA? 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.866 54.840 0.043 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 P HA 0.246 4.666 4.420 -0.000 0.000 0.275 2 P C 0.249 177.620 177.300 0.118 0.000 1.228 2 P CA -0.593 62.526 63.100 0.032 0.000 0.786 2 P CB 0.631 32.297 31.700 -0.055 0.000 0.927 3 E N 0.746 121.000 120.200 0.091 0.000 2.158 3 E HA -0.117 4.213 4.350 -0.033 0.000 0.191 3 E C 0.330 177.072 176.600 0.236 0.000 0.982 3 E CA 1.069 57.564 56.400 0.158 0.000 0.823 3 E CB 0.045 29.793 29.700 0.080 0.000 0.766 3 E HN 0.644 9.004 8.360 -0.000 0.000 0.468 4 H N 0.094 119.096 119.070 -0.112 0.000 2.771 4 H HA 0.450 4.986 4.556 -0.034 0.000 0.361 4 H C -1.589 173.431 175.328 -0.513 0.000 1.108 4 H CA -0.866 54.980 56.048 -0.337 0.000 1.201 4 H CB 2.478 32.128 29.762 -0.186 0.000 1.681 4 H HN -0.001 8.279 8.280 -0.000 0.000 0.534 5 V N 3.056 122.197 119.914 -1.290 0.000 2.668 5 V HA 0.370 4.470 4.120 -0.033 0.000 0.304 5 V C -1.679 173.836 176.094 -0.965 0.000 1.071 5 V CA -0.666 60.984 62.300 -1.084 0.000 0.894 5 V CB 1.901 33.154 31.823 -0.950 0.000 1.008 5 V HN 0.822 9.012 8.190 -0.000 0.000 0.425 6 D N 4.457 124.401 120.400 -0.761 0.000 2.375 6 D HA 0.349 4.969 4.640 -0.033 0.000 0.259 6 D C 0.339 176.481 176.300 -0.262 0.000 1.235 6 D CA -0.380 53.380 54.000 -0.401 0.000 0.924 6 D CB 0.797 41.436 40.800 -0.269 0.000 1.143 6 D HN 0.720 9.090 8.370 -0.000 0.000 0.529 7 W N 2.084 123.316 121.300 -0.113 0.000 2.480 7 W HA -0.064 4.576 4.660 -0.033 0.000 0.257 7 W C 1.865 178.366 176.519 -0.030 0.000 1.235 7 W CA 0.165 57.472 57.345 -0.063 0.000 1.218 7 W CB 0.188 29.627 29.460 -0.036 0.000 1.131 7 W HN 0.259 8.439 8.180 -0.000 0.000 0.606 8 R N -0.264 120.333 120.500 0.163 0.000 2.307 8 R HA 0.092 4.411 4.340 -0.033 0.000 0.199 8 R C 1.930 178.262 176.300 0.053 0.000 1.000 8 R CA 0.857 57.023 56.100 0.109 0.000 1.023 8 R CB -0.244 30.079 30.300 0.039 0.000 0.908 8 R HN 0.111 8.381 8.270 -0.000 0.000 0.473 9 A N 0.847 123.678 122.820 0.019 0.000 2.140 9 A HA 0.087 4.387 4.320 -0.033 0.000 0.209 9 A C 1.399 178.988 177.584 0.009 0.000 1.181 9 A CA 0.131 52.163 52.037 -0.008 0.000 0.824 9 A CB 0.307 19.276 19.000 -0.053 0.000 0.879 9 A HN 0.016 8.166 8.150 -0.000 0.000 0.480 10 K N -0.023 120.400 120.400 0.039 0.000 2.522 10 K HA 0.138 4.438 4.320 -0.033 0.000 0.194 10 K C 0.986 177.664 176.600 0.130 0.000 1.026 10 K CA 0.517 56.854 56.287 0.083 0.000 1.119 10 K CB -0.159 32.433 32.500 0.153 0.000 0.856 10 K HN 0.615 8.865 8.250 -0.000 0.000 0.513 11 G N 1.280 110.143 108.800 0.105 0.000 2.187 11 G HA2 -0.361 3.579 3.960 -0.033 0.000 0.261 11 G HA3 -0.361 3.579 3.960 -0.033 0.000 0.261 11 G C 0.779 175.739 174.900 0.101 0.000 1.000 11 G CA 0.576 45.730 45.100 0.089 0.000 0.718 11 G HN 0.451 8.741 8.290 -0.000 0.000 0.519 12 A N -1.122 121.789 122.820 0.151 0.000 2.275 12 A HA 0.634 4.934 4.320 -0.033 0.000 0.212 12 A C 0.879 178.497 177.584 0.057 0.000 1.201 12 A CA 1.165 53.259 52.037 0.095 0.000 0.843 12 A CB 0.495 19.551 19.000 0.093 0.000 0.873 12 A HN 1.008 9.158 8.150 -0.000 0.000 0.492 13 V N 1.872 121.845 119.914 0.098 0.000 2.487 13 V HA 0.301 4.401 4.120 -0.033 0.000 0.298 13 V C 0.120 176.266 176.094 0.086 0.000 1.028 13 V CA -0.894 61.460 62.300 0.089 0.000 0.860 13 V CB 1.555 33.466 31.823 0.148 0.000 0.991 13 V HN 0.262 8.452 8.190 -0.000 0.000 0.427 14 I N 6.455 127.060 120.570 0.058 0.000 2.938 14 I HA 0.183 4.333 4.170 -0.033 0.000 0.285 14 I C -1.374 174.789 176.117 0.077 0.000 1.182 14 I CA -1.210 60.121 61.300 0.052 0.000 1.388 14 I CB 1.139 39.154 38.000 0.026 0.000 1.390 14 I HN 0.491 8.701 8.210 -0.000 0.000 0.600 15 P HA 0.057 4.477 4.420 -0.000 0.000 0.272 15 P C -0.407 176.931 177.300 0.064 0.000 1.254 15 P CA -0.476 62.682 63.100 0.096 0.000 0.795 15 P CB 0.699 32.444 31.700 0.076 0.000 1.022 16 L N 0.464 121.718 121.223 0.052 0.000 2.439 16 L HA 0.128 4.448 4.340 -0.033 0.000 0.269 16 L C 1.247 178.104 176.870 -0.021 0.000 1.179 16 L CA 0.609 55.428 54.840 -0.035 0.000 0.828 16 L CB 0.031 42.040 42.059 -0.083 0.000 1.106 16 L HN 0.509 8.739 8.230 -0.000 0.000 0.467 17 K N 1.940 122.319 120.400 -0.036 0.000 2.531 17 K HA 0.384 4.684 4.320 -0.033 0.000 0.265 17 K C -0.285 176.261 176.600 -0.091 0.000 1.045 17 K CA -0.763 55.516 56.287 -0.014 0.000 1.040 17 K CB 0.771 33.331 32.500 0.101 0.000 1.436 17 K HN 0.399 8.649 8.250 -0.000 0.000 0.571 18 N N 1.117 119.717 118.700 -0.168 0.000 2.812 18 N HA -0.030 4.690 4.740 -0.033 0.000 0.262 18 N C -0.180 175.060 175.510 -0.450 0.000 1.241 18 N CA -0.013 52.910 53.050 -0.212 0.000 0.854 18 N CB 1.231 39.687 38.487 -0.052 0.000 1.506 18 N HN 0.673 9.053 8.380 -0.000 0.000 0.576 19 Q N 2.048 121.362 119.800 -0.808 0.000 2.364 19 Q HA 0.118 4.438 4.340 -0.033 0.000 0.207 19 Q C 0.967 176.828 176.000 -0.231 0.000 0.970 19 Q CA 1.159 56.343 55.803 -1.031 0.000 0.888 19 Q CB -0.037 28.104 28.738 -0.996 0.000 0.951 19 Q HN 0.710 8.980 8.270 -0.000 0.000 0.469 20 G N 1.760 110.475 108.800 -0.143 0.000 2.562 20 G HA2 -0.309 3.631 3.960 -0.033 0.000 0.250 20 G HA3 -0.309 3.631 3.960 -0.033 0.000 0.250 20 G C -0.657 174.199 174.900 -0.075 0.000 1.269 20 G CA 0.048 45.130 45.100 -0.030 0.000 0.919 20 G HN 0.243 8.533 8.290 -0.000 0.000 0.574 21 K N 0.109 120.486 120.400 -0.039 0.000 3.006 21 K HA 0.519 4.819 4.320 -0.033 0.000 0.265 21 K C -0.102 176.427 176.600 -0.118 0.000 1.279 21 K CA 0.597 56.836 56.287 -0.079 0.000 1.229 21 K CB -0.224 32.255 32.500 -0.035 0.000 1.555 21 K HN 0.969 9.219 8.250 -0.000 0.000 0.300 22 c N -0.597 117.942 118.600 -0.103 0.000 2.811 22 c HA 0.583 5.133 4.570 -0.033 0.000 0.352 22 c C 0.841 174.903 174.090 -0.046 0.000 1.098 22 c CA -0.924 55.334 56.329 -0.118 0.000 1.295 22 c CB 0.847 43.290 42.510 -0.112 0.000 1.758 22 c HN 0.713 8.943 8.230 -0.000 0.000 0.488 23 G N 3.840 112.625 108.800 -0.024 0.000 3.197 23 G HA2 0.315 4.255 3.960 -0.033 0.000 0.257 23 G HA3 0.315 4.255 3.960 -0.033 0.000 0.257 23 G C 0.811 175.787 174.900 0.127 0.000 0.835 23 G CA 0.578 45.712 45.100 0.056 0.000 2.001 23 G HN 1.449 9.739 8.290 -0.000 0.000 0.625 24 S N -1.011 114.694 115.700 0.007 0.000 2.651 24 S HA -0.024 4.426 4.470 -0.033 0.000 0.246 24 S C 2.053 176.448 174.600 -0.342 0.000 1.039 24 S CA 0.209 58.225 58.200 -0.306 0.000 1.013 24 S CB -0.845 62.274 63.200 -0.135 0.000 0.861 24 S HN 0.774 9.084 8.310 -0.000 0.000 0.485 25 C N 1.043 120.330 119.300 -0.022 0.000 2.403 25 C HA -0.080 4.360 4.460 -0.033 0.000 0.279 25 C C 2.645 177.653 174.990 0.031 0.000 1.269 25 C CA 0.713 59.782 59.018 0.084 0.000 1.774 25 C CB -2.052 25.867 27.740 0.298 0.000 1.993 25 C HN 0.891 9.121 8.230 -0.000 0.000 0.496 26 W N 2.070 123.447 121.300 0.129 0.000 2.392 26 W HA 0.106 4.738 4.660 -0.046 0.000 0.279 26 W C 2.190 178.764 176.519 0.091 0.000 1.225 26 W CA 1.085 58.504 57.345 0.123 0.000 1.233 26 W CB -1.444 28.033 29.460 0.027 0.000 1.122 26 W HN 0.508 8.688 8.180 -0.000 0.000 0.561 27 A N 1.597 123.992 122.820 -0.707 0.000 1.832 27 A HA -0.097 4.203 4.320 -0.033 0.000 0.214 27 A C 1.885 179.252 177.584 -0.361 0.000 1.200 27 A CA 1.727 53.357 52.037 -0.680 0.000 0.610 27 A CB -1.491 16.925 19.000 -0.973 0.000 0.842 27 A HN 0.154 8.304 8.150 -0.000 0.000 0.444 28 F N 1.608 121.356 119.950 -0.337 0.000 2.134 28 F HA -0.188 4.317 4.527 -0.037 0.000 0.299 28 F C 2.973 178.654 175.800 -0.198 0.000 1.097 28 F CA 1.740 59.587 58.000 -0.255 0.000 1.264 28 F CB -0.590 38.252 39.000 -0.265 0.000 1.001 28 F HN 0.326 8.626 8.300 -0.000 0.000 0.479 29 S N -1.524 114.181 115.700 0.008 0.000 2.387 29 S HA -0.124 4.326 4.470 -0.033 0.000 0.226 29 S C 1.862 176.391 174.600 -0.118 0.000 1.026 29 S CA 1.517 59.674 58.200 -0.071 0.000 0.972 29 S CB -1.049 62.109 63.200 -0.070 0.000 0.814 29 S HN 0.342 8.652 8.310 -0.000 0.000 0.477 30 T N 1.810 116.302 114.554 -0.103 0.000 2.978 30 T HA 0.154 4.484 4.350 -0.033 0.000 0.262 30 T C 1.837 176.459 174.700 -0.130 0.000 1.063 30 T CA 0.788 62.761 62.100 -0.211 0.000 1.140 30 T CB -0.279 68.438 68.868 -0.253 0.000 0.886 30 T HN 0.238 8.478 8.240 -0.000 0.000 0.470 31 V N 1.554 121.393 119.914 -0.124 0.000 2.548 31 V HA -0.120 3.980 4.120 -0.033 0.000 0.249 31 V C 2.757 178.794 176.094 -0.095 0.000 1.055 31 V CA 1.644 63.873 62.300 -0.118 0.000 1.065 31 V CB -0.806 30.894 31.823 -0.206 0.000 0.681 31 V HN 0.481 8.671 8.190 -0.000 0.000 0.462 32 T N 0.283 114.780 114.554 -0.094 0.000 2.737 32 T HA -0.176 4.153 4.350 -0.033 0.000 0.265 32 T C 2.040 176.703 174.700 -0.062 0.000 1.038 32 T CA 2.153 64.210 62.100 -0.072 0.000 1.144 32 T CB -0.393 68.438 68.868 -0.063 0.000 0.866 32 T HN 0.762 9.002 8.240 -0.000 0.000 0.434 33 T N 0.299 114.821 114.554 -0.054 0.000 2.977 33 T HA -0.040 4.290 4.350 -0.033 0.000 0.271 33 T C 1.879 176.564 174.700 -0.024 0.000 1.105 33 T CA 0.794 62.869 62.100 -0.042 0.000 1.116 33 T CB -0.602 68.272 68.868 0.010 0.000 0.878 33 T HN 0.225 8.465 8.240 -0.000 0.000 0.509 34 V N 1.308 121.218 119.914 -0.007 0.000 2.599 34 V HA 0.002 4.101 4.120 -0.033 0.000 0.245 34 V C 2.632 178.702 176.094 -0.039 0.000 1.046 34 V CA 1.204 63.502 62.300 -0.003 0.000 1.065 34 V CB -0.471 31.362 31.823 0.017 0.000 0.703 34 V HN 0.514 8.704 8.190 -0.000 0.000 0.464 35 E N 0.319 120.489 120.200 -0.049 0.000 2.110 35 E HA -0.186 4.144 4.350 -0.033 0.000 0.193 35 E C 2.379 178.941 176.600 -0.063 0.000 0.988 35 E CA 1.613 57.983 56.400 -0.050 0.000 0.804 35 E CB -0.183 29.488 29.700 -0.048 0.000 0.745 35 E HN 0.452 8.812 8.360 -0.000 0.000 0.458 36 S N 0.546 116.191 115.700 -0.092 0.000 2.345 36 S HA -0.075 4.375 4.470 -0.033 0.000 0.219 36 S C 1.822 176.311 174.600 -0.185 0.000 1.031 36 S CA 0.271 58.380 58.200 -0.152 0.000 0.984 36 S CB -0.076 62.990 63.200 -0.224 0.000 0.874 36 S HN 0.136 8.446 8.310 -0.000 0.000 0.451 37 I N 3.158 123.629 120.570 -0.165 0.000 2.657 37 I HA -0.097 4.053 4.170 -0.033 0.000 0.261 37 I C 1.824 177.883 176.117 -0.097 0.000 1.212 37 I CA 0.907 62.119 61.300 -0.147 0.000 1.453 37 I CB -0.988 36.958 38.000 -0.090 0.000 1.092 37 I HN 0.295 8.505 8.210 -0.000 0.000 0.452 38 N N -0.371 118.284 118.700 -0.076 0.000 2.395 38 N HA -0.139 4.581 4.740 -0.033 0.000 0.175 38 N C 1.718 177.202 175.510 -0.044 0.000 1.029 38 N CA 0.435 53.455 53.050 -0.050 0.000 0.897 38 N CB 0.135 38.599 38.487 -0.039 0.000 0.991 38 N HN 0.387 8.767 8.380 -0.000 0.000 0.441 39 Q N 1.384 121.152 119.800 -0.053 0.000 2.062 39 Q HA 0.012 4.332 4.340 -0.033 0.000 0.196 39 Q C 2.211 178.194 176.000 -0.028 0.000 0.967 39 Q CA 0.620 56.405 55.803 -0.030 0.000 0.832 39 Q CB -0.213 28.511 28.738 -0.023 0.000 0.899 39 Q HN 0.420 8.690 8.270 -0.000 0.000 0.442 40 I N 1.012 121.539 120.570 -0.071 0.000 2.091 40 I HA -0.362 3.788 4.170 -0.033 0.000 0.239 40 I C 2.567 178.672 176.117 -0.019 0.000 1.061 40 I CA 1.343 62.610 61.300 -0.056 0.000 1.317 40 I CB -0.462 37.437 38.000 -0.168 0.000 1.031 40 I HN 0.160 8.370 8.210 -0.000 0.000 0.401 41 R N 1.015 121.494 120.500 -0.036 0.000 2.187 41 R HA -0.142 4.178 4.340 -0.033 0.000 0.215 41 R C 2.378 178.674 176.300 -0.007 0.000 1.106 41 R CA 2.373 58.462 56.100 -0.019 0.000 0.869 41 R CB -1.750 28.535 30.300 -0.026 0.000 0.789 41 R HN 0.477 8.747 8.270 -0.000 0.000 0.447 42 T N -1.927 112.620 114.554 -0.011 0.000 2.977 42 T HA -0.001 4.329 4.350 -0.033 0.000 0.271 42 T C 1.476 176.177 174.700 0.002 0.000 1.105 42 T CA 1.367 63.465 62.100 -0.005 0.000 1.116 42 T CB -0.313 68.550 68.868 -0.008 0.000 0.878 42 T HN 0.638 8.878 8.240 -0.000 0.000 0.509 43 G N 1.169 109.971 108.800 0.003 0.000 2.184 43 G HA2 -0.260 3.680 3.960 -0.033 0.000 0.264 43 G HA3 -0.260 3.680 3.960 -0.033 0.000 0.264 43 G C -0.175 174.732 174.900 0.012 0.000 0.975 43 G CA 0.044 45.152 45.100 0.013 0.000 0.642 43 G HN 0.694 8.984 8.290 -0.000 0.000 0.536 44 N N -0.301 118.402 118.700 0.005 0.000 2.417 44 N HA 0.584 5.304 4.740 -0.033 0.000 0.274 44 N C -0.638 174.873 175.510 0.002 0.000 0.987 44 N CA -0.622 52.431 53.050 0.005 0.000 0.912 44 N CB 1.901 40.390 38.487 0.003 0.000 1.177 44 N HN 0.162 8.542 8.380 -0.000 0.000 0.490 45 L N 3.983 125.210 121.223 0.007 0.000 2.288 45 L HA 0.486 4.806 4.340 -0.033 0.000 0.283 45 L C -1.113 175.760 176.870 0.005 0.000 1.072 45 L CA -0.502 54.341 54.840 0.005 0.000 0.862 45 L CB 0.032 42.100 42.059 0.015 0.000 1.245 45 L HN 0.514 8.744 8.230 -0.000 0.000 0.432 46 I N 2.926 123.495 120.570 -0.002 0.000 2.359 46 I HA 0.350 4.500 4.170 -0.033 0.000 0.294 46 I C 0.143 176.255 176.117 -0.008 0.000 0.987 46 I CA 0.243 61.542 61.300 -0.001 0.000 1.225 46 I CB 1.850 39.849 38.000 -0.002 0.000 1.366 46 I HN 0.502 8.712 8.210 -0.000 0.000 0.466 47 S N 7.409 123.106 115.700 -0.004 0.000 2.448 47 S HA 0.483 4.933 4.470 -0.033 0.000 0.279 47 S C -0.277 174.309 174.600 -0.024 0.000 1.195 47 S CA -0.520 57.672 58.200 -0.014 0.000 1.051 47 S CB -0.290 62.911 63.200 0.001 0.000 0.948 47 S HN 0.521 8.831 8.310 -0.000 0.000 0.493 48 L N 3.590 124.782 121.223 -0.051 0.000 2.399 48 L HA 0.420 4.740 4.340 -0.033 0.000 0.265 48 L C 0.884 177.691 176.870 -0.105 0.000 1.089 48 L CA -0.706 54.096 54.840 -0.063 0.000 0.802 48 L CB 1.212 43.230 42.059 -0.068 0.000 1.180 48 L HN 0.467 8.697 8.230 -0.000 0.000 0.454 49 S N 0.254 115.898 115.700 -0.092 0.000 2.481 49 S HA 0.021 4.471 4.470 -0.033 0.000 0.282 49 S C 0.744 175.195 174.600 -0.249 0.000 1.243 49 S CA -0.296 57.821 58.200 -0.138 0.000 1.078 49 S CB 0.341 63.465 63.200 -0.127 0.000 0.916 49 S HN 0.557 8.867 8.310 -0.000 0.000 0.495 50 E N 2.718 122.717 120.200 -0.335 0.000 2.250 50 E HA -0.019 4.311 4.350 -0.033 0.000 0.192 50 E C 1.871 178.292 176.600 -0.298 0.000 0.986 50 E CA 0.416 56.507 56.400 -0.515 0.000 0.849 50 E CB 0.009 29.001 29.700 -1.180 0.000 0.797 50 E HN 0.585 8.945 8.360 -0.000 0.000 0.482 51 Q N 0.588 120.296 119.800 -0.155 0.000 2.167 51 Q HA -0.140 4.180 4.340 -0.033 0.000 0.202 51 Q C 1.961 177.684 176.000 -0.460 0.000 0.970 51 Q CA 1.448 57.158 55.803 -0.156 0.000 0.855 51 Q CB -0.034 28.703 28.738 -0.002 0.000 0.911 51 Q HN 0.314 8.584 8.270 -0.000 0.000 0.438 52 Q N -0.686 118.654 119.800 -0.767 0.000 2.170 52 Q HA -0.138 4.181 4.340 -0.033 0.000 0.203 52 Q C 1.806 177.671 176.000 -0.224 0.000 0.976 52 Q CA 1.034 56.381 55.803 -0.759 0.000 0.858 52 Q CB -0.047 28.364 28.738 -0.545 0.000 0.907 52 Q HN 0.473 8.743 8.270 -0.000 0.000 0.433 53 L N -0.420 120.711 121.223 -0.153 0.000 2.072 53 L HA -0.144 4.176 4.340 -0.033 0.000 0.205 53 L C 2.273 179.154 176.870 0.019 0.000 1.079 53 L CA 0.651 55.474 54.840 -0.029 0.000 0.752 53 L CB -0.115 41.907 42.059 -0.060 0.000 0.906 53 L HN 0.164 8.394 8.230 -0.000 0.000 0.436 54 V N -0.466 119.415 119.914 -0.054 0.000 2.358 54 V HA -0.277 3.823 4.120 -0.033 0.000 0.246 54 V C 1.982 178.110 176.094 0.056 0.000 1.047 54 V CA 1.848 64.189 62.300 0.067 0.000 1.035 54 V CB -0.460 31.367 31.823 0.006 0.000 0.658 54 V HN 0.396 8.586 8.190 -0.000 0.000 0.452 55 D N -0.553 119.845 120.400 -0.003 0.000 2.117 55 D HA -0.130 4.490 4.640 -0.033 0.000 0.197 55 D C 1.992 178.294 176.300 0.004 0.000 0.987 55 D CA 1.831 55.850 54.000 0.033 0.000 0.829 55 D CB -0.184 40.673 40.800 0.095 0.000 0.961 55 D HN 0.502 8.872 8.370 -0.000 0.000 0.460 56 c N -1.079 117.482 118.600 -0.064 0.000 2.700 56 c HA 0.243 4.793 4.570 -0.033 0.000 0.297 56 c C 1.522 175.339 174.090 -0.454 0.000 1.293 56 c CA -0.504 55.748 56.329 -0.127 0.000 1.756 56 c CB -0.287 42.277 42.510 0.090 0.000 2.210 56 c HN 0.070 8.300 8.230 -0.000 0.000 0.553 57 S N 1.545 116.822 115.700 -0.705 0.000 4.051 57 S HA 0.059 4.509 4.470 -0.033 0.000 0.215 57 S C 1.250 175.606 174.600 -0.407 0.000 1.289 57 S CA 0.058 57.776 58.200 -0.804 0.000 0.907 57 S CB -0.474 62.349 63.200 -0.630 0.000 1.603 57 S HN 0.532 8.842 8.310 -0.000 0.000 0.453 58 K N 1.589 121.813 120.400 -0.293 0.000 2.160 58 K HA -0.182 4.118 4.320 -0.033 0.000 0.206 58 K C 1.967 178.412 176.600 -0.258 0.000 1.047 58 K CA 1.165 57.336 56.287 -0.193 0.000 0.930 58 K CB -0.030 32.406 32.500 -0.107 0.000 0.720 58 K HN 0.290 8.540 8.250 -0.000 0.000 0.450 59 K N 0.993 121.222 120.400 -0.285 0.000 2.211 59 K HA -0.075 4.225 4.320 -0.033 0.000 0.204 59 K C 0.846 177.105 176.600 -0.568 0.000 1.047 59 K CA 0.936 57.042 56.287 -0.303 0.000 0.935 59 K CB 0.148 32.517 32.500 -0.217 0.000 0.728 59 K HN 0.108 8.358 8.250 -0.000 0.000 0.452 60 N N -0.683 117.574 118.700 -0.737 0.000 2.547 60 N HA 0.089 4.809 4.740 -0.033 0.000 0.301 60 N C 0.201 174.967 175.510 -1.239 0.000 1.328 60 N CA 0.067 52.410 53.050 -1.179 0.000 0.932 60 N CB 0.310 37.852 38.487 -1.574 0.000 1.104 60 N HN 0.209 8.589 8.380 -0.000 0.000 0.548 61 H N -1.256 117.616 119.070 -0.329 0.000 3.124 61 H HA 0.241 4.775 4.556 -0.038 0.000 0.250 61 H C 1.177 176.580 175.328 0.125 0.000 1.184 61 H CA 0.264 56.266 56.048 -0.077 0.000 1.013 61 H CB 0.337 30.040 29.762 -0.098 0.000 1.891 61 H HN 0.775 9.055 8.280 -0.000 0.000 0.687 62 G N 1.111 110.178 108.800 0.444 0.000 2.634 62 G HA2 -0.424 3.516 3.960 -0.033 0.000 0.318 62 G HA3 -0.424 3.516 3.960 -0.033 0.000 0.318 62 G C 1.234 176.356 174.900 0.369 0.000 1.207 62 G CA 0.656 46.048 45.100 0.487 0.000 0.987 62 G HN 0.474 8.764 8.290 -0.000 0.000 0.547 63 c N 2.341 121.029 118.600 0.146 0.000 2.511 63 c HA 0.306 4.856 4.570 -0.033 0.000 0.300 63 c C 1.318 175.456 174.090 0.080 0.000 1.393 63 c CA 0.951 57.304 56.329 0.039 0.000 1.637 63 c CB -1.272 41.135 42.510 -0.171 0.000 1.637 63 c HN 0.437 8.667 8.230 -0.000 0.000 0.595 64 K N 0.709 121.217 120.400 0.180 0.000 3.123 64 K HA 0.378 4.678 4.320 -0.033 0.000 0.209 64 K C 0.574 177.277 176.600 0.171 0.000 1.132 64 K CA 0.288 56.647 56.287 0.120 0.000 0.992 64 K CB 0.574 33.106 32.500 0.053 0.000 0.773 64 K HN 0.397 8.647 8.250 -0.000 0.000 0.458 65 G N 0.093 109.085 108.800 0.321 0.000 2.814 65 G HA2 -0.008 3.932 3.960 -0.033 0.000 0.677 65 G HA3 -0.008 3.932 3.960 -0.033 0.000 0.677 65 G C -0.092 174.733 174.900 -0.125 0.000 1.429 65 G CA -0.562 44.714 45.100 0.294 0.000 0.868 65 G HN 0.590 8.880 8.290 -0.000 0.000 0.553 66 G N -1.552 106.950 108.800 -0.497 0.000 2.490 66 G HA2 0.692 4.632 3.960 -0.033 0.000 0.308 66 G HA3 0.692 4.632 3.960 -0.033 0.000 0.308 66 G C -1.524 173.016 174.900 -0.600 0.000 1.286 66 G CA -0.175 44.253 45.100 -1.120 0.000 0.825 66 G HN 1.199 9.489 8.290 -0.000 0.000 0.479 67 Y N -1.070 118.908 120.300 -0.536 0.000 2.605 67 Y HA 0.449 4.983 4.550 -0.027 0.000 0.343 67 Y C 0.929 176.681 175.900 -0.245 0.000 1.036 67 Y CA -1.025 56.841 58.100 -0.390 0.000 1.065 67 Y CB 2.112 40.404 38.460 -0.282 0.000 1.288 67 Y HN 0.337 8.617 8.280 -0.000 0.000 0.481 68 F N -0.243 119.805 119.950 0.164 0.000 2.186 68 F HA -0.202 4.304 4.527 -0.034 0.000 0.299 68 F C 2.089 177.690 175.800 -0.332 0.000 1.090 68 F CA 1.094 58.991 58.000 -0.172 0.000 1.307 68 F CB -0.521 38.454 39.000 -0.040 0.000 1.019 68 F HN 0.627 8.927 8.300 -0.000 0.000 0.489 69 D N 0.604 120.905 120.400 -0.166 0.000 2.103 69 D HA -0.202 4.417 4.640 -0.033 0.000 0.190 69 D C 2.148 178.414 176.300 -0.058 0.000 0.997 69 D CA 1.579 55.463 54.000 -0.193 0.000 0.833 69 D CB 0.063 40.727 40.800 -0.226 0.000 0.961 69 D HN 0.209 8.579 8.370 -0.000 0.000 0.447 70 R N 0.340 120.803 120.500 -0.061 0.000 2.189 70 R HA 0.039 4.359 4.340 -0.033 0.000 0.218 70 R C 2.164 178.461 176.300 -0.004 0.000 1.074 70 R CA 0.882 56.946 56.100 -0.060 0.000 0.991 70 R CB -0.123 30.086 30.300 -0.151 0.000 0.883 70 R HN 0.118 8.388 8.270 -0.000 0.000 0.457 71 A N 0.030 122.853 122.820 0.005 0.000 1.874 71 A HA -0.097 4.203 4.320 -0.033 0.000 0.214 71 A C 1.449 179.115 177.584 0.137 0.000 1.189 71 A CA 0.894 53.005 52.037 0.123 0.000 0.615 71 A CB -0.509 18.597 19.000 0.178 0.000 0.830 71 A HN 0.182 8.332 8.150 -0.000 0.000 0.443 72 Y N -0.438 119.895 120.300 0.055 0.000 2.062 72 Y HA -0.231 4.302 4.550 -0.029 0.000 0.272 72 Y C 2.734 178.625 175.900 -0.015 0.000 1.117 72 Y CA 1.912 60.003 58.100 -0.016 0.000 1.095 72 Y CB -1.130 37.255 38.460 -0.124 0.000 0.985 72 Y HN 0.370 8.650 8.280 -0.000 0.000 0.479 73 Q N -0.502 119.393 119.800 0.158 0.000 2.197 73 Q HA -0.302 4.018 4.340 -0.033 0.000 0.211 73 Q C 2.089 178.133 176.000 0.073 0.000 0.993 73 Q CA 2.194 58.035 55.803 0.064 0.000 0.883 73 Q CB -0.992 27.764 28.738 0.030 0.000 0.916 73 Q HN 0.612 8.882 8.270 -0.000 0.000 0.418 74 Y N -0.320 119.985 120.300 0.008 0.000 2.128 74 Y HA -0.208 4.325 4.550 -0.029 0.000 0.284 74 Y C 1.610 177.516 175.900 0.010 0.000 1.154 74 Y CA 1.622 59.723 58.100 0.001 0.000 1.149 74 Y CB -0.361 38.102 38.460 0.004 0.000 0.976 74 Y HN 0.188 8.468 8.280 -0.000 0.000 0.505 75 I N 0.375 120.792 120.570 -0.254 0.000 2.830 75 I HA -0.213 3.937 4.170 -0.033 0.000 0.263 75 I C 2.231 178.226 176.117 -0.203 0.000 1.230 75 I CA 0.979 62.086 61.300 -0.322 0.000 1.480 75 I CB -1.102 36.845 38.000 -0.088 0.000 1.095 75 I HN 0.386 8.596 8.210 -0.000 0.000 0.455 76 I N 0.177 120.673 120.570 -0.122 0.000 2.494 76 I HA -0.088 4.062 4.170 -0.033 0.000 0.250 76 I C 2.483 178.541 176.117 -0.099 0.000 1.112 76 I CA 0.862 62.109 61.300 -0.088 0.000 1.438 76 I CB -0.317 37.649 38.000 -0.057 0.000 1.111 76 I HN 0.049 8.259 8.210 -0.000 0.000 0.431 77 A N 0.605 123.364 122.820 -0.102 0.000 2.066 77 A HA -0.165 4.135 4.320 -0.033 0.000 0.218 77 A C 1.906 179.422 177.584 -0.113 0.000 1.157 77 A CA 1.619 53.608 52.037 -0.079 0.000 0.670 77 A CB -0.673 18.306 19.000 -0.034 0.000 0.804 77 A HN 0.443 8.593 8.150 -0.000 0.000 0.453 78 N N -0.951 117.616 118.700 -0.222 0.000 2.412 78 N HA 0.159 4.879 4.740 -0.033 0.000 0.184 78 N C 1.071 176.487 175.510 -0.156 0.000 1.101 78 N CA 1.250 54.159 53.050 -0.235 0.000 0.881 78 N CB 0.012 38.205 38.487 -0.491 0.000 0.969 78 N HN 0.510 8.890 8.380 -0.000 0.000 0.459 79 G N -1.805 106.915 108.800 -0.133 0.000 2.159 79 G HA2 -0.063 3.877 3.960 -0.033 0.000 0.256 79 G HA3 -0.063 3.877 3.960 -0.033 0.000 0.256 79 G C 0.476 175.326 174.900 -0.084 0.000 0.977 79 G CA 0.249 45.296 45.100 -0.088 0.000 0.652 79 G HN 0.957 9.246 8.290 -0.000 0.000 0.531 80 G N -1.400 107.330 108.800 -0.116 0.000 2.369 80 G HA2 0.514 4.454 3.960 -0.033 0.000 0.293 80 G HA3 0.514 4.454 3.960 -0.033 0.000 0.293 80 G C -1.232 173.607 174.900 -0.101 0.000 1.301 80 G CA -0.079 44.968 45.100 -0.088 0.000 0.913 80 G HN 1.532 9.822 8.290 -0.000 0.000 0.540 81 I N -0.351 120.183 120.570 -0.061 0.000 2.865 81 I HA 0.606 4.756 4.170 -0.033 0.000 0.302 81 I C -1.148 174.960 176.117 -0.014 0.000 1.140 81 I CA -0.942 60.330 61.300 -0.048 0.000 1.021 81 I CB 2.156 40.124 38.000 -0.052 0.000 1.233 81 I HN 0.627 8.837 8.210 -0.000 0.000 0.427 82 D N 3.045 123.451 120.400 0.011 0.000 2.348 82 D HA 0.285 4.905 4.640 -0.033 0.000 0.249 82 D C -0.425 175.896 176.300 0.036 0.000 1.110 82 D CA 0.074 54.106 54.000 0.054 0.000 0.967 82 D CB 1.692 42.583 40.800 0.151 0.000 1.139 82 D HN 0.655 9.025 8.370 -0.000 0.000 0.466 83 T N -0.756 113.829 114.554 0.052 0.000 2.788 83 T HA 0.120 4.450 4.350 -0.033 0.000 0.287 83 T C 1.134 175.871 174.700 0.061 0.000 1.007 83 T CA -0.423 61.700 62.100 0.038 0.000 1.005 83 T CB 1.339 70.229 68.868 0.037 0.000 1.012 83 T HN 0.366 8.606 8.240 -0.000 0.000 0.530 84 E N 1.308 121.532 120.200 0.040 0.000 2.028 84 E HA -0.045 4.285 4.350 -0.033 0.000 0.191 84 E C 2.289 178.943 176.600 0.091 0.000 0.988 84 E CA 1.904 58.340 56.400 0.060 0.000 0.799 84 E CB -1.140 28.581 29.700 0.036 0.000 0.755 84 E HN 0.804 9.164 8.360 -0.000 0.000 0.447 85 A N 1.288 124.148 122.820 0.067 0.000 1.863 85 A HA -0.345 3.955 4.320 -0.033 0.000 0.218 85 A C 2.124 179.749 177.584 0.069 0.000 1.233 85 A CA 2.452 54.526 52.037 0.061 0.000 0.655 85 A CB -1.343 17.684 19.000 0.044 0.000 0.839 85 A HN 0.432 8.582 8.150 -0.000 0.000 0.454 86 N N -1.549 117.192 118.700 0.069 0.000 2.021 86 N HA -0.159 4.561 4.740 -0.033 0.000 0.198 86 N C 0.340 175.903 175.510 0.088 0.000 1.041 86 N CA 1.484 54.571 53.050 0.063 0.000 0.862 86 N CB -0.491 38.037 38.487 0.069 0.000 1.048 86 N HN 0.532 8.912 8.380 -0.000 0.000 0.427 87 Y N 3.143 123.456 120.300 0.020 0.000 2.944 87 Y HA 0.317 4.845 4.550 -0.036 0.000 0.335 87 Y C -2.196 173.727 175.900 0.038 0.000 1.075 87 Y CA -3.233 54.882 58.100 0.025 0.000 1.240 87 Y CB 0.357 38.832 38.460 0.024 0.000 1.167 87 Y HN 0.049 8.329 8.280 -0.000 0.000 0.555 88 P HA -0.071 4.349 4.420 -0.000 0.000 0.271 88 P C -0.972 176.490 177.300 0.270 0.000 1.233 88 P CA 0.098 63.327 63.100 0.215 0.000 0.789 88 P CB 1.151 32.934 31.700 0.139 0.000 0.951 89 Y N 1.893 122.259 120.300 0.109 0.000 2.320 89 Y HA 0.219 4.744 4.550 -0.041 0.000 0.334 89 Y C 1.088 177.063 175.900 0.124 0.000 1.055 89 Y CA -0.010 58.149 58.100 0.098 0.000 1.143 89 Y CB 1.044 39.558 38.460 0.090 0.000 1.193 89 Y HN 0.163 8.443 8.280 -0.000 0.000 0.477 90 K N 4.541 124.702 120.400 -0.398 0.000 2.373 90 K HA 0.360 4.660 4.320 -0.033 0.000 0.200 90 K C 0.679 177.074 176.600 -0.341 0.000 1.054 90 K CA 0.526 56.680 56.287 -0.221 0.000 1.065 90 K CB 0.474 32.939 32.500 -0.059 0.000 0.886 90 K HN 0.843 9.093 8.250 -0.000 0.000 0.546 91 A N 0.525 122.752 122.820 -0.988 0.000 3.028 91 A HA -0.208 4.092 4.320 -0.033 0.000 0.248 91 A C -0.199 177.226 177.584 -0.264 0.000 1.316 91 A CA 0.854 52.524 52.037 -0.612 0.000 1.003 91 A CB -2.176 16.783 19.000 -0.068 0.000 1.148 91 A HN 0.237 8.387 8.150 -0.000 0.000 0.828 92 F N -1.110 118.696 119.950 -0.238 0.000 2.654 92 F HA 0.538 5.063 4.527 -0.004 0.000 0.308 92 F C -0.010 175.752 175.800 -0.064 0.000 1.108 92 F CA -0.117 57.826 58.000 -0.095 0.000 0.957 92 F CB 1.518 40.480 39.000 -0.065 0.000 1.309 92 F HN 0.318 8.618 8.300 -0.000 0.000 0.446 93 Q N 1.390 121.311 119.800 0.201 0.000 2.259 93 Q HA 0.676 4.996 4.340 -0.033 0.000 0.246 93 Q C -0.364 175.724 176.000 0.146 0.000 0.920 93 Q CA -0.061 55.824 55.803 0.138 0.000 0.895 93 Q CB 1.564 30.369 28.738 0.112 0.000 1.220 93 Q HN 0.931 9.201 8.270 -0.000 0.000 0.439 94 G N 2.325 111.191 108.800 0.111 0.000 2.753 94 G HA2 0.420 4.360 3.960 -0.033 0.000 0.303 94 G HA3 0.420 4.360 3.960 -0.033 0.000 0.303 94 G C -2.854 172.099 174.900 0.088 0.000 1.242 94 G CA -0.971 44.184 45.100 0.093 0.000 0.810 94 G HN 0.522 8.812 8.290 -0.000 0.000 0.515 95 P HA 0.268 4.688 4.420 -0.000 0.000 0.271 95 P C 0.121 177.486 177.300 0.108 0.000 1.233 95 P CA -0.224 62.918 63.100 0.070 0.000 0.764 95 P CB 0.749 32.475 31.700 0.043 0.000 0.825 96 c N 6.731 125.399 118.600 0.114 0.000 2.693 96 c HA 0.061 4.611 4.570 -0.033 0.000 0.393 96 c C 1.434 175.620 174.090 0.161 0.000 1.348 96 c CA -0.398 56.028 56.329 0.161 0.000 1.508 96 c CB -1.578 41.001 42.510 0.115 0.000 2.295 96 c HN 0.513 8.743 8.230 -0.000 0.000 0.605 97 R N 3.556 124.184 120.500 0.214 0.000 3.255 97 R HA 0.267 4.587 4.340 -0.033 0.000 0.268 97 R C 0.522 176.892 176.300 0.116 0.000 1.121 97 R CA 0.758 56.914 56.100 0.094 0.000 1.133 97 R CB 0.124 30.356 30.300 -0.114 0.000 1.038 97 R HN 0.834 9.104 8.270 -0.000 0.000 0.523 98 A N 0.466 123.321 122.820 0.058 0.000 3.105 98 A HA 0.519 4.819 4.320 -0.033 0.000 0.336 98 A C -0.154 177.468 177.584 0.063 0.000 1.042 98 A CA -0.273 51.801 52.037 0.063 0.000 0.851 98 A CB 0.297 19.315 19.000 0.031 0.000 1.068 98 A HN 0.644 8.794 8.150 -0.000 0.000 0.477 99 A N 1.615 124.511 122.820 0.127 0.000 2.240 99 A HA 0.743 5.043 4.320 -0.033 0.000 0.292 99 A C 0.439 178.073 177.584 0.083 0.000 1.121 99 A CA -0.482 51.635 52.037 0.133 0.000 0.851 99 A CB 0.463 19.634 19.000 0.284 0.000 1.167 99 A HN 0.677 8.827 8.150 -0.000 0.000 0.503 100 K N -0.667 119.774 120.400 0.069 0.000 2.238 100 K HA 0.554 4.854 4.320 -0.033 0.000 0.239 100 K C -1.403 175.210 176.600 0.022 0.000 0.987 100 K CA -0.957 55.352 56.287 0.036 0.000 0.857 100 K CB 0.991 33.507 32.500 0.027 0.000 1.154 100 K HN 0.270 8.520 8.250 -0.000 0.000 0.439 101 K N 1.377 121.779 120.400 0.004 0.000 2.187 101 K HA 0.105 4.405 4.320 -0.033 0.000 0.242 101 K C 0.579 177.173 176.600 -0.009 0.000 1.179 101 K CA -0.091 56.189 56.287 -0.013 0.000 1.097 101 K CB 0.184 32.670 32.500 -0.023 0.000 1.634 101 K HN 0.397 8.647 8.250 -0.000 0.000 0.335 102 V N 0.441 120.353 119.914 -0.004 0.000 2.453 102 V HA -0.036 4.064 4.120 -0.033 0.000 0.247 102 V C 0.721 176.809 176.094 -0.011 0.000 1.048 102 V CA 0.800 63.098 62.300 -0.002 0.000 1.049 102 V CB 0.101 31.928 31.823 0.006 0.000 0.672 102 V HN 0.267 8.457 8.190 -0.000 0.000 0.457 103 V N 0.775 120.678 119.914 -0.019 0.000 2.638 103 V HA 0.534 4.634 4.120 -0.033 0.000 0.306 103 V C -0.561 175.513 176.094 -0.033 0.000 1.052 103 V CA -0.822 61.463 62.300 -0.024 0.000 0.885 103 V CB 2.122 33.929 31.823 -0.025 0.000 0.999 103 V HN 0.432 8.622 8.190 -0.000 0.000 0.424 104 R N 5.124 125.605 120.500 -0.032 0.000 2.854 104 R HA 0.853 5.173 4.340 -0.033 0.000 0.271 104 R C -1.223 175.056 176.300 -0.036 0.000 0.994 104 R CA -0.855 55.221 56.100 -0.039 0.000 0.945 104 R CB 2.513 32.790 30.300 -0.037 0.000 1.194 104 R HN 0.606 8.876 8.270 -0.000 0.000 0.476 105 I N -1.660 118.885 120.570 -0.041 0.000 3.191 105 I HA 0.392 4.542 4.170 -0.033 0.000 0.313 105 I C -0.598 175.489 176.117 -0.050 0.000 1.193 105 I CA -1.240 60.035 61.300 -0.042 0.000 0.968 105 I CB 1.884 39.861 38.000 -0.039 0.000 1.262 105 I HN 0.750 8.960 8.210 -0.000 0.000 0.456 106 D N 0.707 121.074 120.400 -0.055 0.000 2.423 106 D HA 0.411 5.031 4.640 -0.033 0.000 0.212 106 D C 0.948 177.201 176.300 -0.078 0.000 1.060 106 D CA 0.627 54.593 54.000 -0.058 0.000 0.872 106 D CB 1.934 42.706 40.800 -0.047 0.000 1.012 106 D HN 0.913 9.283 8.370 -0.000 0.000 0.503 107 G N 0.015 108.752 108.800 -0.106 0.000 2.490 107 G HA2 0.469 4.409 3.960 -0.033 0.000 0.308 107 G HA3 0.469 4.409 3.960 -0.033 0.000 0.308 107 G C -1.629 173.116 174.900 -0.258 0.000 1.286 107 G CA -0.218 44.788 45.100 -0.158 0.000 0.825 107 G HN 0.408 8.698 8.290 -0.000 0.000 0.479 108 C N -1.494 117.584 119.300 -0.370 0.000 3.285 108 C HA 0.941 5.381 4.460 -0.033 0.000 0.325 108 C C -1.221 173.445 174.990 -0.540 0.000 1.304 108 C CA -1.418 57.238 59.018 -0.603 0.000 1.319 108 C CB 1.710 28.740 27.740 -1.182 0.000 1.640 108 C HN 0.838 9.068 8.230 -0.000 0.000 0.477 109 K N 0.734 120.690 120.400 -0.739 0.000 2.426 109 K HA 0.688 4.988 4.320 -0.033 0.000 0.251 109 K C -0.142 176.188 176.600 -0.449 0.000 0.941 109 K CA -0.156 55.775 56.287 -0.594 0.000 0.808 109 K CB 2.350 34.467 32.500 -0.638 0.000 1.265 109 K HN 1.215 9.465 8.250 -0.000 0.000 0.432 110 G N 1.001 109.759 108.800 -0.070 0.000 2.325 110 G HA2 0.415 4.355 3.960 -0.033 0.000 0.298 110 G HA3 0.415 4.355 3.960 -0.033 0.000 0.298 110 G C -0.163 174.714 174.900 -0.038 0.000 1.134 110 G CA -0.403 44.710 45.100 0.022 0.000 0.876 110 G HN 0.214 8.504 8.290 -0.000 0.000 0.452 111 V N 3.969 123.878 119.914 -0.009 0.000 2.834 111 V HA 0.176 4.276 4.120 -0.033 0.000 0.301 111 V C -1.648 174.443 176.094 -0.005 0.000 1.066 111 V CA -1.269 61.073 62.300 0.070 0.000 1.052 111 V CB 1.461 33.350 31.823 0.109 0.000 1.021 111 V HN 0.568 8.758 8.190 -0.000 0.000 0.480 112 P HA 0.023 4.443 4.420 -0.000 0.000 0.262 112 P C -0.349 176.943 177.300 -0.015 0.000 1.182 112 P CA 0.151 63.252 63.100 0.002 0.000 0.761 112 P CB 0.200 31.911 31.700 0.019 0.000 0.795 113 Q N 1.862 121.645 119.800 -0.029 0.000 2.428 113 Q HA -0.010 4.310 4.340 -0.033 0.000 0.276 113 Q C 0.426 176.422 176.000 -0.007 0.000 1.059 113 Q CA 0.219 56.002 55.803 -0.033 0.000 0.923 113 Q CB -0.135 28.584 28.738 -0.032 0.000 1.283 113 Q HN 0.578 8.848 8.270 -0.000 0.000 0.447 114 C N 2.546 121.846 119.300 -0.001 0.000 3.069 114 C HA -0.174 4.266 4.460 -0.033 0.000 0.249 114 C C 0.584 175.592 174.990 0.030 0.000 1.370 114 C CA 0.560 59.591 59.018 0.021 0.000 2.276 114 C CB -2.421 25.331 27.740 0.020 0.000 1.466 114 C HN 0.760 8.990 8.230 -0.000 0.000 0.470 115 N N -0.120 118.604 118.700 0.039 0.000 2.732 115 N HA 0.098 4.818 4.740 -0.033 0.000 0.247 115 N C 0.731 176.285 175.510 0.074 0.000 1.305 115 N CA -0.444 52.633 53.050 0.045 0.000 0.762 115 N CB 0.721 39.226 38.487 0.030 0.000 1.361 115 N HN 0.620 9.000 8.380 -0.000 0.000 0.545 116 E N 0.805 121.068 120.200 0.105 0.000 2.204 116 E HA -0.145 4.185 4.350 -0.033 0.000 0.195 116 E C 0.814 177.486 176.600 0.120 0.000 0.990 116 E CA 0.848 57.358 56.400 0.184 0.000 0.821 116 E CB 0.226 30.057 29.700 0.218 0.000 0.750 116 E HN 0.501 8.861 8.360 -0.000 0.000 0.477 117 N N 0.620 119.345 118.700 0.042 0.000 2.166 117 N HA -0.133 4.587 4.740 -0.033 0.000 0.186 117 N C 1.584 177.110 175.510 0.025 0.000 1.019 117 N CA 1.289 54.337 53.050 -0.002 0.000 0.856 117 N CB 0.002 38.483 38.487 -0.011 0.000 0.993 117 N HN 0.147 8.527 8.380 -0.000 0.000 0.426 118 A N -0.357 122.493 122.820 0.049 0.000 1.970 118 A HA 0.031 4.331 4.320 -0.033 0.000 0.216 118 A C 1.958 179.589 177.584 0.078 0.000 1.170 118 A CA 0.595 52.665 52.037 0.055 0.000 0.645 118 A CB -0.477 18.552 19.000 0.049 0.000 0.816 118 A HN 0.318 8.467 8.150 -0.000 0.000 0.447 119 L N -0.115 121.175 121.223 0.112 0.000 2.217 119 L HA 0.013 4.333 4.340 -0.033 0.000 0.211 119 L C 2.105 179.111 176.870 0.227 0.000 1.107 119 L CA 2.071 56.984 54.840 0.123 0.000 0.783 119 L CB -0.361 41.768 42.059 0.117 0.000 0.919 119 L HN 0.431 8.661 8.230 -0.000 0.000 0.442 120 K N -1.073 119.469 120.400 0.238 0.000 2.288 120 K HA -0.121 4.179 4.320 -0.033 0.000 0.201 120 K C 1.666 178.343 176.600 0.129 0.000 1.048 120 K CA 0.938 57.307 56.287 0.137 0.000 0.956 120 K CB 0.095 32.477 32.500 -0.195 0.000 0.746 120 K HN 0.332 8.582 8.250 -0.000 0.000 0.461 121 N N 0.868 119.622 118.700 0.089 0.000 2.051 121 N HA -0.095 4.625 4.740 -0.033 0.000 0.192 121 N C 1.633 177.170 175.510 0.046 0.000 1.049 121 N CA 1.751 54.840 53.050 0.066 0.000 0.845 121 N CB -0.427 38.085 38.487 0.041 0.000 1.031 121 N HN 0.248 8.628 8.380 -0.000 0.000 0.425 122 A N 0.470 123.278 122.820 -0.019 0.000 1.869 122 A HA -0.174 4.126 4.320 -0.033 0.000 0.218 122 A C 2.386 179.917 177.584 -0.089 0.000 1.203 122 A CA 1.909 53.823 52.037 -0.204 0.000 0.638 122 A CB -1.229 17.629 19.000 -0.237 0.000 0.831 122 A HN 0.148 8.298 8.150 -0.000 0.000 0.450 123 V N -0.364 119.595 119.914 0.076 0.000 2.453 123 V HA -0.276 3.824 4.120 -0.033 0.000 0.252 123 V C 2.892 179.219 176.094 0.387 0.000 1.068 123 V CA 2.025 64.463 62.300 0.231 0.000 1.070 123 V CB -1.018 31.038 31.823 0.388 0.000 0.664 123 V HN 0.664 8.854 8.190 -0.000 0.000 0.461 124 A N -1.728 121.294 122.820 0.337 0.000 2.067 124 A HA -0.084 4.216 4.320 -0.033 0.000 0.217 124 A C 2.442 180.208 177.584 0.303 0.000 1.156 124 A CA 1.606 53.818 52.037 0.293 0.000 0.683 124 A CB -0.278 18.873 19.000 0.250 0.000 0.808 124 A HN 0.466 8.616 8.150 -0.000 0.000 0.455 125 S N -1.038 114.780 115.700 0.196 0.000 2.388 125 S HA 0.048 4.498 4.470 -0.033 0.000 0.223 125 S C 0.740 175.401 174.600 0.101 0.000 1.034 125 S CA 0.982 59.249 58.200 0.113 0.000 0.963 125 S CB -0.033 63.109 63.200 -0.098 0.000 0.827 125 S HN 0.846 9.156 8.310 -0.000 0.000 0.481 126 Q N -0.555 119.221 119.800 -0.041 0.000 2.903 126 Q HA 0.236 4.556 4.340 -0.033 0.000 0.277 126 Q C -3.588 172.218 176.000 -0.322 0.000 0.933 126 Q CA -1.620 53.909 55.803 -0.456 0.000 0.822 126 Q CB 0.458 28.929 28.738 -0.446 0.000 1.693 126 Q HN -0.095 8.175 8.270 -0.000 0.000 0.447 127 P HA 0.093 4.513 4.420 -0.000 0.000 0.264 127 P C -0.947 176.290 177.300 -0.104 0.000 1.183 127 P CA 0.599 63.591 63.100 -0.179 0.000 0.763 127 P CB 0.580 32.164 31.700 -0.194 0.000 0.807 128 S N 0.923 116.587 115.700 -0.060 0.000 2.536 128 S HA 0.541 4.991 4.470 -0.033 0.000 0.298 128 S C -0.193 174.354 174.600 -0.090 0.000 1.083 128 S CA -0.867 57.324 58.200 -0.014 0.000 0.995 128 S CB 1.433 64.628 63.200 -0.008 0.000 1.058 128 S HN 0.384 8.694 8.310 -0.000 0.000 0.488 129 V N 0.393 120.238 119.914 -0.115 0.000 2.567 129 V HA 0.895 4.995 4.120 -0.033 0.000 0.289 129 V C -0.262 175.600 176.094 -0.387 0.000 1.049 129 V CA -0.355 61.745 62.300 -0.333 0.000 0.969 129 V CB 1.192 32.627 31.823 -0.645 0.000 0.995 129 V HN 0.624 8.814 8.190 -0.000 0.000 0.471 130 V N 3.340 123.068 119.914 -0.311 0.000 3.078 130 V HA 0.906 5.006 4.120 -0.033 0.000 0.311 130 V C 0.247 176.400 176.094 0.099 0.000 1.138 130 V CA -0.047 62.173 62.300 -0.134 0.000 1.007 130 V CB 2.359 34.077 31.823 -0.175 0.000 1.045 130 V HN 1.485 9.675 8.190 -0.000 0.000 0.432 131 A N 4.927 127.887 122.820 0.233 0.000 2.312 131 A HA 0.950 5.250 4.320 -0.033 0.000 0.326 131 A C -0.633 176.994 177.584 0.072 0.000 1.172 131 A CA -0.446 51.738 52.037 0.245 0.000 0.821 131 A CB 0.712 19.865 19.000 0.256 0.000 1.166 131 A HN 1.014 9.164 8.150 -0.000 0.000 0.493 132 I N -1.795 118.789 120.570 0.025 0.000 3.279 132 I HA 0.526 4.676 4.170 -0.033 0.000 0.315 132 I C -1.232 174.846 176.117 -0.065 0.000 1.187 132 I CA -0.992 60.280 61.300 -0.046 0.000 0.953 132 I CB 2.178 40.093 38.000 -0.142 0.000 1.279 132 I HN 0.416 8.626 8.210 -0.000 0.000 0.465 133 D N 2.489 122.826 120.400 -0.105 0.000 2.467 133 D HA 0.524 5.143 4.640 -0.033 0.000 0.220 133 D C -0.242 175.902 176.300 -0.260 0.000 1.103 133 D CA -0.125 53.820 54.000 -0.091 0.000 0.886 133 D CB 1.567 42.357 40.800 -0.016 0.000 1.025 133 D HN 0.737 9.107 8.370 -0.000 0.000 0.514 134 A N 2.871 125.517 122.820 -0.289 0.000 2.911 134 A HA 0.243 4.543 4.320 -0.033 0.000 0.304 134 A C 1.159 178.729 177.584 -0.023 0.000 1.144 134 A CA -0.373 51.367 52.037 -0.494 0.000 0.988 134 A CB 0.441 19.118 19.000 -0.539 0.000 1.141 134 A HN 0.362 8.512 8.150 -0.000 0.000 0.552 135 S N -0.988 114.713 115.700 0.002 0.000 2.514 135 S HA 0.172 4.622 4.470 -0.033 0.000 0.223 135 S C 1.152 175.795 174.600 0.073 0.000 1.046 135 S CA 0.143 58.361 58.200 0.030 0.000 0.914 135 S CB -0.011 63.191 63.200 0.004 0.000 0.807 135 S HN 0.566 8.876 8.310 -0.000 0.000 0.497 136 S N 1.493 117.266 115.700 0.122 0.000 2.558 136 S HA 0.048 4.498 4.470 -0.033 0.000 0.287 136 S C 1.126 175.797 174.600 0.118 0.000 1.321 136 S CA 0.187 58.477 58.200 0.150 0.000 1.048 136 S CB 0.478 63.829 63.200 0.252 0.000 0.844 136 S HN 0.379 8.689 8.310 -0.000 0.000 0.512 137 K N 1.703 122.106 120.400 0.006 0.000 2.155 137 K HA -0.116 4.184 4.320 -0.033 0.000 0.203 137 K C 2.189 178.640 176.600 -0.248 0.000 1.052 137 K CA 0.911 57.038 56.287 -0.267 0.000 0.948 137 K CB -0.125 32.221 32.500 -0.258 0.000 0.728 137 K HN 0.471 8.721 8.250 -0.000 0.000 0.448 138 Q N 1.081 120.951 119.800 0.117 0.000 1.993 138 Q HA -0.173 4.147 4.340 -0.033 0.000 0.202 138 Q C 1.815 178.071 176.000 0.427 0.000 0.984 138 Q CA 1.630 57.638 55.803 0.342 0.000 0.837 138 Q CB -0.573 28.450 28.738 0.474 0.000 0.902 138 Q HN 0.278 8.548 8.270 -0.000 0.000 0.423 139 F N 0.990 121.131 119.950 0.318 0.000 2.095 139 F HA -0.187 4.317 4.527 -0.038 0.000 0.298 139 F C 2.059 178.032 175.800 0.288 0.000 1.104 139 F CA 2.035 60.047 58.000 0.020 0.000 1.232 139 F CB -0.302 38.731 39.000 0.055 0.000 0.987 139 F HN 0.216 8.516 8.300 -0.000 0.000 0.475 140 Q N -1.273 118.806 119.800 0.464 0.000 2.364 140 Q HA -0.190 4.130 4.340 -0.033 0.000 0.209 140 Q C 1.242 177.560 176.000 0.529 0.000 0.977 140 Q CA 1.212 57.283 55.803 0.447 0.000 0.885 140 Q CB -0.133 28.719 28.738 0.189 0.000 0.941 140 Q HN 0.509 8.779 8.270 -0.000 0.000 0.464 141 H N -2.222 117.024 119.070 0.294 0.000 2.622 141 H HA 0.038 4.573 4.556 -0.035 0.000 0.269 141 H C -0.618 174.774 175.328 0.107 0.000 0.977 141 H CA -0.551 55.618 56.048 0.201 0.000 1.179 141 H CB -0.239 29.615 29.762 0.154 0.000 1.458 141 H HN 0.198 8.478 8.280 -0.000 0.000 0.531 142 Y N 3.070 123.383 120.300 0.022 0.000 3.032 142 Y HA -0.230 4.299 4.550 -0.034 0.000 0.344 142 Y C 0.883 176.574 175.900 -0.348 0.000 1.273 142 Y CA 0.647 58.608 58.100 -0.232 0.000 1.588 142 Y CB 0.587 38.660 38.460 -0.646 0.000 1.209 142 Y HN 0.062 8.342 8.280 -0.000 0.000 0.597 143 K N 4.295 124.210 120.400 -0.807 0.000 2.386 143 K HA 0.469 4.769 4.320 -0.033 0.000 0.237 143 K C 0.455 176.591 176.600 -0.772 0.000 1.122 143 K CA 0.174 56.094 56.287 -0.611 0.000 0.838 143 K CB 0.260 32.562 32.500 -0.330 0.000 1.364 143 K HN 0.695 8.945 8.250 -0.000 0.000 0.440 144 G N -0.439 107.930 108.800 -0.718 0.000 2.725 144 G HA2 0.541 4.481 3.960 -0.033 0.000 0.288 144 G HA3 0.541 4.481 3.960 -0.033 0.000 0.288 144 G C -0.537 174.130 174.900 -0.389 0.000 1.399 144 G CA -0.256 44.565 45.100 -0.466 0.000 0.859 144 G HN 0.493 8.784 8.290 -0.000 0.000 0.479 145 G N -1.271 107.437 108.800 -0.153 0.000 2.698 145 G HA2 -0.039 3.901 3.960 -0.033 0.000 0.225 145 G HA3 -0.039 3.901 3.960 -0.033 0.000 0.225 145 G C -0.400 174.547 174.900 0.079 0.000 1.345 145 G CA -0.266 44.795 45.100 -0.065 0.000 0.871 145 G HN 0.955 9.245 8.290 -0.000 0.000 0.540 146 I N 0.858 121.471 120.570 0.072 0.000 2.342 146 I HA 0.408 4.558 4.170 -0.033 0.000 0.291 146 I C 1.011 177.318 176.117 0.316 0.000 1.010 146 I CA -0.552 60.846 61.300 0.163 0.000 1.308 146 I CB 0.899 38.916 38.000 0.029 0.000 1.400 146 I HN 0.488 8.698 8.210 -0.000 0.000 0.488 147 F N 4.717 124.848 119.950 0.302 0.000 2.110 147 F HA 0.188 4.697 4.527 -0.031 0.000 0.267 147 F C 1.413 177.340 175.800 0.211 0.000 1.141 147 F CA 0.765 58.951 58.000 0.310 0.000 1.197 147 F CB 0.627 39.831 39.000 0.339 0.000 1.674 147 F HN 0.596 8.896 8.300 -0.000 0.000 0.512 148 T N -1.417 112.771 114.554 -0.611 0.000 5.004 148 T HA 0.065 4.395 4.350 -0.033 0.000 0.287 148 T C 0.579 174.833 174.700 -0.745 0.000 2.035 148 T CA 0.337 62.199 62.100 -0.397 0.000 3.248 148 T CB -1.788 66.982 68.868 -0.163 0.000 0.558 148 T HN 1.076 9.316 8.240 -0.000 0.000 0.568 149 G N 4.045 112.249 108.800 -0.992 0.000 2.448 149 G HA2 -0.145 3.795 3.960 -0.033 0.000 1.023 149 G HA3 -0.145 3.795 3.960 -0.033 0.000 1.023 149 G C -2.135 172.640 174.900 -0.208 0.000 1.373 149 G CA 0.669 45.420 45.100 -0.582 0.000 0.841 149 G HN 0.614 8.904 8.290 -0.000 0.000 0.583 150 P HA 0.488 4.908 4.420 -0.000 0.000 0.284 150 P C -0.377 177.059 177.300 0.227 0.000 1.258 150 P CA 0.489 63.658 63.100 0.116 0.000 0.824 150 P CB 1.229 33.000 31.700 0.119 0.000 1.038 151 c N -0.966 117.735 118.600 0.168 0.000 3.177 151 c HA 0.448 4.998 4.570 -0.033 0.000 0.422 151 c C 0.512 174.670 174.090 0.113 0.000 0.930 151 c CA -0.550 55.882 56.329 0.172 0.000 1.264 151 c CB -0.571 42.098 42.510 0.265 0.000 1.696 151 c HN 0.775 9.005 8.230 -0.000 0.000 0.586 152 G N 2.880 111.728 108.800 0.080 0.000 2.466 152 G HA2 0.600 4.540 3.960 -0.033 0.000 0.279 152 G HA3 0.600 4.540 3.960 -0.033 0.000 0.279 152 G C 0.422 175.356 174.900 0.056 0.000 1.410 152 G CA 0.490 45.626 45.100 0.060 0.000 1.065 152 G HN 2.157 10.447 8.290 -0.000 0.000 0.547 153 T N -3.031 111.549 114.554 0.044 0.000 3.241 153 T HA 0.596 4.926 4.350 -0.033 0.000 0.387 153 T C -0.370 174.349 174.700 0.032 0.000 1.451 153 T CA -0.717 61.407 62.100 0.041 0.000 1.363 153 T CB 0.926 69.820 68.868 0.042 0.000 1.074 153 T HN 0.442 8.682 8.240 -0.000 0.000 0.598 154 K N 3.457 123.872 120.400 0.026 0.000 3.200 154 K HA 0.347 4.647 4.320 -0.033 0.000 0.179 154 K C -0.169 176.441 176.600 0.017 0.000 1.153 154 K CA -0.656 55.644 56.287 0.021 0.000 0.836 154 K CB 0.019 32.529 32.500 0.016 0.000 1.051 154 K HN 0.643 8.893 8.250 -0.000 0.000 0.594 155 L N 2.603 123.842 121.223 0.026 0.000 2.848 155 L HA -0.122 4.198 4.340 -0.033 0.000 0.286 155 L C 0.489 177.374 176.870 0.025 0.000 1.150 155 L CA 0.322 55.182 54.840 0.032 0.000 0.958 155 L CB -0.454 41.642 42.059 0.062 0.000 1.322 155 L HN 0.651 8.881 8.230 -0.000 0.000 0.469 156 N N -0.055 118.665 118.700 0.033 0.000 2.145 156 N HA 0.057 4.777 4.740 -0.033 0.000 0.219 156 N C -0.039 175.552 175.510 0.135 0.000 1.266 156 N CA -0.287 52.788 53.050 0.041 0.000 0.902 156 N CB 0.353 38.849 38.487 0.016 0.000 1.078 156 N HN 0.699 9.079 8.380 -0.000 0.000 0.513 157 H N -0.566 118.504 119.070 -0.000 0.000 2.768 157 H HA 0.739 5.275 4.556 -0.032 0.000 0.371 157 H C -0.842 174.536 175.328 0.082 0.000 1.151 157 H CA -0.872 55.197 56.048 0.035 0.000 1.165 157 H CB 1.919 31.687 29.762 0.009 0.000 1.722 157 H HN 0.188 8.468 8.280 -0.000 0.000 0.543 158 G N 2.662 111.299 108.800 -0.271 0.000 2.368 158 G HA2 0.557 4.496 3.960 -0.033 0.000 0.320 158 G HA3 0.557 4.496 3.960 -0.033 0.000 0.320 158 G C -0.735 173.959 174.900 -0.343 0.000 1.158 158 G CA -0.008 45.085 45.100 -0.012 0.000 0.912 158 G HN 0.664 8.954 8.290 -0.000 0.000 0.456 159 V N -0.155 119.625 119.914 -0.225 0.000 3.119 159 V HA 0.877 4.976 4.120 -0.033 0.000 0.311 159 V C -0.764 175.208 176.094 -0.202 0.000 1.259 159 V CA -1.101 61.042 62.300 -0.261 0.000 1.067 159 V CB 1.682 33.361 31.823 -0.241 0.000 1.123 159 V HN 0.590 8.780 8.190 -0.000 0.000 0.463 160 V N 1.277 121.092 119.914 -0.165 0.000 2.577 160 V HA 0.503 4.603 4.120 -0.033 0.000 0.303 160 V C -0.333 175.717 176.094 -0.073 0.000 1.042 160 V CA -0.321 61.903 62.300 -0.128 0.000 0.872 160 V CB 1.466 33.229 31.823 -0.100 0.000 0.998 160 V HN 0.757 8.947 8.190 -0.000 0.000 0.423 161 I N 4.335 124.847 120.570 -0.096 0.000 2.396 161 I HA 0.177 4.326 4.170 -0.033 0.000 0.289 161 I C 0.854 177.026 176.117 0.090 0.000 1.056 161 I CA 0.052 61.330 61.300 -0.036 0.000 1.365 161 I CB 1.586 39.445 38.000 -0.236 0.000 1.407 161 I HN 0.406 8.616 8.210 -0.000 0.000 0.509 162 V N 5.657 125.688 119.914 0.196 0.000 3.660 162 V HA 0.353 4.453 4.120 -0.033 0.000 0.276 162 V C 0.926 177.226 176.094 0.343 0.000 1.317 162 V CA 0.784 63.249 62.300 0.276 0.000 1.097 162 V CB -0.114 31.880 31.823 0.285 0.000 0.863 162 V HN 1.038 9.228 8.190 -0.000 0.000 0.438 163 G N -0.625 108.347 108.800 0.287 0.000 2.356 163 G HA2 0.466 4.406 3.960 -0.033 0.000 0.281 163 G HA3 0.466 4.406 3.960 -0.033 0.000 0.281 163 G C -1.624 173.447 174.900 0.284 0.000 1.246 163 G CA 0.136 45.309 45.100 0.122 0.000 0.889 163 G HN 0.284 8.574 8.290 -0.000 0.000 0.486 164 Y N -2.713 117.563 120.300 -0.039 0.000 2.852 164 Y HA 0.789 5.318 4.550 -0.034 0.000 0.350 164 Y C -0.144 175.461 175.900 -0.491 0.000 1.272 164 Y CA -0.920 57.030 58.100 -0.251 0.000 1.086 164 Y CB 0.774 39.106 38.460 -0.214 0.000 1.408 164 Y HN 1.735 10.014 8.280 -0.000 0.000 0.447 165 G N 0.036 108.476 108.800 -0.600 0.000 2.704 165 G HA2 0.454 4.394 3.960 -0.033 0.000 0.293 165 G HA3 0.454 4.394 3.960 -0.033 0.000 0.293 165 G C -0.893 173.904 174.900 -0.172 0.000 1.421 165 G CA -0.802 43.997 45.100 -0.502 0.000 0.870 165 G HN 0.806 9.096 8.290 -0.000 0.000 0.492 166 K N -0.091 120.313 120.400 0.007 0.000 2.296 166 K HA -0.198 4.102 4.320 -0.033 0.000 0.206 166 K C 0.703 177.293 176.600 -0.017 0.000 1.042 166 K CA 2.488 58.777 56.287 0.004 0.000 0.934 166 K CB 0.114 32.634 32.500 0.034 0.000 0.727 166 K HN 0.391 8.641 8.250 -0.000 0.000 0.480 167 D N -2.139 118.303 120.400 0.069 0.000 2.486 167 D HA 0.078 4.698 4.640 -0.033 0.000 0.243 167 D C -0.089 176.256 176.300 0.075 0.000 1.146 167 D CA -0.020 54.011 54.000 0.052 0.000 0.821 167 D CB 0.495 41.357 40.800 0.102 0.000 1.201 167 D HN 0.307 8.677 8.370 -0.000 0.000 0.525 168 Y N -1.303 118.942 120.300 -0.092 0.000 2.753 168 Y HA 0.698 5.227 4.550 -0.034 0.000 0.324 168 Y C -1.244 174.612 175.900 -0.074 0.000 1.147 168 Y CA -1.677 56.392 58.100 -0.051 0.000 1.173 168 Y CB 0.468 38.991 38.460 0.106 0.000 1.361 168 Y HN -0.268 8.012 8.280 -0.000 0.000 0.545 169 W N 0.741 122.242 121.300 0.335 0.000 2.819 169 W HA 0.682 5.323 4.660 -0.031 0.000 0.337 169 W C -1.284 175.443 176.519 0.347 0.000 1.077 169 W CA -0.859 56.629 57.345 0.239 0.000 1.226 169 W CB 2.203 31.785 29.460 0.203 0.000 1.419 169 W HN 0.306 8.486 8.180 -0.000 0.000 0.502 170 I N 4.331 125.244 120.570 0.571 0.000 2.395 170 I HA 0.148 4.298 4.170 -0.033 0.000 0.282 170 I C -0.334 176.005 176.117 0.370 0.000 1.107 170 I CA -0.648 60.926 61.300 0.458 0.000 1.210 170 I CB -0.092 38.124 38.000 0.360 0.000 1.456 170 I HN -0.020 8.190 8.210 -0.000 0.000 0.504 171 V N 5.549 125.650 119.914 0.311 0.000 2.488 171 V HA 0.262 4.362 4.120 -0.033 0.000 0.277 171 V C 0.582 176.743 176.094 0.111 0.000 1.046 171 V CA -0.569 61.831 62.300 0.167 0.000 0.986 171 V CB 1.207 33.100 31.823 0.117 0.000 0.989 171 V HN 0.670 8.860 8.190 -0.000 0.000 0.475 172 R N 4.289 124.785 120.500 -0.007 0.000 2.229 172 R HA 0.340 4.659 4.340 -0.033 0.000 0.328 172 R C 0.018 176.152 176.300 -0.278 0.000 1.009 172 R CA -0.210 55.759 56.100 -0.218 0.000 0.864 172 R CB 0.600 30.801 30.300 -0.164 0.000 1.085 172 R HN 0.930 9.200 8.270 -0.000 0.000 0.453 173 N N 0.525 119.006 118.700 -0.364 0.000 2.645 173 N HA 0.186 4.906 4.740 -0.033 0.000 0.308 173 N C -0.476 174.754 175.510 -0.466 0.000 1.335 173 N CA -0.489 52.243 53.050 -0.531 0.000 0.909 173 N CB 0.909 38.873 38.487 -0.872 0.000 1.109 173 N HN 0.606 8.986 8.380 -0.000 0.000 0.555 174 S N -1.055 114.299 115.700 -0.577 0.000 3.041 174 S HA 0.249 4.699 4.470 -0.033 0.000 0.250 174 S C -0.967 173.570 174.600 -0.104 0.000 0.898 174 S CA -0.739 57.253 58.200 -0.346 0.000 1.100 174 S CB -0.424 62.534 63.200 -0.403 0.000 1.149 174 S HN 0.542 8.852 8.310 -0.000 0.000 0.540 175 W N 2.442 123.569 121.300 -0.288 0.000 2.966 175 W HA 0.656 5.304 4.660 -0.020 0.000 0.406 175 W C 1.085 177.544 176.519 -0.100 0.000 1.027 175 W CA -0.450 56.735 57.345 -0.266 0.000 1.930 175 W CB -0.480 28.695 29.460 -0.474 0.000 1.144 175 W HN 0.724 8.904 8.180 -0.000 0.000 0.626 176 G N 0.695 109.549 108.800 0.090 0.000 2.712 176 G HA2 -0.269 3.671 3.960 -0.033 0.000 0.686 176 G HA3 -0.269 3.671 3.960 -0.033 0.000 0.686 176 G C 0.713 175.645 174.900 0.052 0.000 1.321 176 G CA -0.409 44.712 45.100 0.035 0.000 0.813 176 G HN 0.188 8.478 8.290 -0.000 0.000 0.599 177 R N 0.043 120.481 120.500 -0.103 0.000 2.088 177 R HA -0.107 4.213 4.340 -0.033 0.000 0.232 177 R C 2.368 178.680 176.300 0.020 0.000 1.136 177 R CA 2.041 58.108 56.100 -0.055 0.000 0.926 177 R CB -0.525 29.699 30.300 -0.128 0.000 0.837 177 R HN 0.791 9.061 8.270 -0.000 0.000 0.429 178 H N -0.091 119.078 119.070 0.166 0.000 2.304 178 H HA -0.244 4.291 4.556 -0.036 0.000 0.287 178 H C 0.606 176.035 175.328 0.169 0.000 1.112 178 H CA 1.146 57.279 56.048 0.142 0.000 1.200 178 H CB -1.208 28.630 29.762 0.127 0.000 1.349 178 H HN 0.320 8.600 8.280 -0.000 0.000 0.477 179 W N 2.758 124.171 121.300 0.189 0.000 2.274 179 W HA 0.228 4.875 4.660 -0.022 0.000 0.345 179 W C 1.361 177.980 176.519 0.166 0.000 1.265 179 W CA 1.914 59.368 57.345 0.182 0.000 1.293 179 W CB 0.140 29.738 29.460 0.230 0.000 1.175 179 W HN 0.630 8.810 8.180 -0.000 0.000 0.577 180 G N 3.890 112.065 108.800 -1.042 0.000 2.602 180 G HA2 -0.361 3.579 3.960 -0.033 0.000 0.306 180 G HA3 -0.361 3.579 3.960 -0.033 0.000 0.306 180 G C -0.189 174.591 174.900 -0.199 0.000 1.301 180 G CA 0.618 45.255 45.100 -0.772 0.000 0.974 180 G HN 0.752 9.042 8.290 -0.000 0.000 0.547 181 E N 1.246 121.446 120.200 0.000 0.000 2.028 181 E HA 0.364 4.694 4.350 -0.033 0.000 0.275 181 E C 0.725 177.432 176.600 0.178 0.000 1.171 181 E CA 0.458 56.907 56.400 0.081 0.000 1.186 181 E CB 0.171 29.940 29.700 0.116 0.000 1.256 181 E HN 0.639 8.999 8.360 -0.000 0.000 0.474 182 Q N 0.611 120.505 119.800 0.157 0.000 2.493 182 Q HA -0.289 4.031 4.340 -0.033 0.000 0.278 182 Q C 0.574 176.747 176.000 0.289 0.000 1.216 182 Q CA 0.640 56.565 55.803 0.203 0.000 0.875 182 Q CB -1.411 27.440 28.738 0.188 0.000 1.262 182 Q HN 0.867 9.137 8.270 -0.000 0.000 0.468 183 G N -1.919 107.027 108.800 0.243 0.000 2.313 183 G HA2 -0.311 3.629 3.960 -0.033 0.000 0.215 183 G HA3 -0.311 3.629 3.960 -0.033 0.000 0.215 183 G C -0.338 174.620 174.900 0.095 0.000 1.023 183 G CA 0.020 45.212 45.100 0.154 0.000 0.626 183 G HN 0.320 8.610 8.290 -0.000 0.000 0.503 184 Y N 0.934 121.317 120.300 0.139 0.000 2.326 184 Y HA 0.684 5.216 4.550 -0.030 0.000 0.324 184 Y C 0.882 176.751 175.900 -0.052 0.000 1.291 184 Y CA 0.218 58.377 58.100 0.098 0.000 1.348 184 Y CB 1.675 40.187 38.460 0.086 0.000 1.294 184 Y HN 0.192 8.472 8.280 -0.000 0.000 0.525 185 T N 1.689 116.271 114.554 0.047 0.000 3.293 185 T HA 0.419 4.749 4.350 -0.033 0.000 0.320 185 T C -1.253 173.408 174.700 -0.065 0.000 0.995 185 T CA -0.946 60.896 62.100 -0.429 0.000 1.041 185 T CB 0.295 68.573 68.868 -0.984 0.000 1.058 185 T HN 0.652 8.892 8.240 -0.000 0.000 0.453 186 R N 4.739 125.290 120.500 0.085 0.000 2.220 186 R HA 0.469 4.789 4.340 -0.033 0.000 0.340 186 R C 0.218 176.724 176.300 0.343 0.000 1.076 186 R CA -0.209 56.064 56.100 0.288 0.000 0.920 186 R CB 0.657 31.059 30.300 0.172 0.000 1.062 186 R HN 0.554 8.824 8.270 -0.000 0.000 0.469 187 M N 1.798 121.658 119.600 0.434 0.000 2.342 187 M HA 0.282 4.742 4.480 -0.033 0.000 0.332 187 M C 0.473 177.047 176.300 0.457 0.000 1.166 187 M CA -0.398 55.199 55.300 0.494 0.000 1.086 187 M CB 1.374 34.285 32.600 0.517 0.000 1.541 187 M HN 0.286 8.576 8.290 -0.000 0.000 0.462 188 K N 1.336 121.947 120.400 0.353 0.000 2.107 188 K HA 0.282 4.582 4.320 -0.033 0.000 0.251 188 K C -0.467 176.241 176.600 0.180 0.000 1.012 188 K CA -0.259 56.163 56.287 0.224 0.000 0.920 188 K CB 0.744 33.330 32.500 0.143 0.000 1.033 188 K HN 0.652 8.902 8.250 -0.000 0.000 0.478 189 R N 2.929 123.442 120.500 0.021 0.000 3.785 189 R HA 0.073 4.393 4.340 -0.033 0.000 0.255 189 R C 1.273 177.581 176.300 0.013 0.000 1.485 189 R CA -0.290 55.776 56.100 -0.056 0.000 1.555 189 R CB 0.047 30.142 30.300 -0.341 0.000 1.362 189 R HN 0.527 8.797 8.270 -0.000 0.000 0.702 190 V N -0.385 119.576 119.914 0.079 0.000 2.282 190 V HA 0.050 4.150 4.120 -0.033 0.000 0.227 190 V C 0.882 177.004 176.094 0.047 0.000 0.985 190 V CA 1.157 63.495 62.300 0.062 0.000 1.002 190 V CB -0.777 31.095 31.823 0.083 0.000 0.655 190 V HN 0.583 8.773 8.190 -0.000 0.000 0.484 191 G N -3.103 105.735 108.800 0.063 0.000 2.443 191 G HA2 0.611 4.551 3.960 -0.033 0.000 0.303 191 G HA3 0.611 4.551 3.960 -0.033 0.000 0.303 191 G C -0.109 174.823 174.900 0.054 0.000 1.613 191 G CA 0.227 45.357 45.100 0.050 0.000 0.879 191 G HN 2.064 10.354 8.290 -0.000 0.000 0.632 192 G N -0.455 108.376 108.800 0.051 0.000 2.947 192 G HA2 -0.031 3.909 3.960 -0.033 0.000 0.251 192 G HA3 -0.031 3.909 3.960 -0.033 0.000 0.251 192 G C 1.495 176.428 174.900 0.056 0.000 1.481 192 G CA 0.986 46.114 45.100 0.046 0.000 1.006 192 G HN 2.509 10.799 8.290 -0.000 0.000 0.561 193 C N 2.153 121.487 119.300 0.056 0.000 2.271 193 C HA 0.678 5.118 4.460 -0.033 0.000 0.364 193 C C 1.589 176.626 174.990 0.079 0.000 1.337 193 C CA -0.005 59.047 59.018 0.056 0.000 1.753 193 C CB -1.525 26.241 27.740 0.043 0.000 2.123 193 C HN 2.581 10.811 8.230 -0.000 0.000 0.577 194 G N 1.015 109.882 108.800 0.111 0.000 2.967 194 G HA2 -0.108 3.832 3.960 -0.033 0.000 0.684 194 G HA3 -0.108 3.832 3.960 -0.033 0.000 0.684 194 G C -0.648 174.347 174.900 0.158 0.000 1.596 194 G CA -0.085 45.115 45.100 0.167 0.000 1.102 194 G HN 1.368 9.658 8.290 -0.000 0.000 0.596 195 L N 1.560 122.910 121.223 0.211 0.000 2.455 195 L HA 0.424 4.744 4.340 -0.033 0.000 0.272 195 L C 1.629 178.618 176.870 0.197 0.000 1.174 195 L CA 1.123 56.085 54.840 0.202 0.000 0.869 195 L CB 0.252 42.462 42.059 0.252 0.000 1.130 195 L HN 1.573 9.803 8.230 -0.000 0.000 0.474 196 c N 3.334 122.034 118.600 0.166 0.000 4.320 196 c HA -0.139 4.410 4.570 -0.033 0.000 0.281 196 c C 1.485 175.618 174.090 0.072 0.000 1.432 196 c CA 0.598 57.004 56.329 0.128 0.000 1.884 196 c CB -2.740 39.860 42.510 0.149 0.000 1.378 196 c HN 1.703 9.933 8.230 -0.000 0.000 0.771 197 G N -0.645 108.202 108.800 0.079 0.000 2.176 197 G HA2 -0.349 3.591 3.960 -0.033 0.000 0.253 197 G HA3 -0.349 3.591 3.960 -0.033 0.000 0.253 197 G C 0.577 175.502 174.900 0.041 0.000 0.979 197 G CA 0.454 45.587 45.100 0.055 0.000 0.641 197 G HN 1.076 9.366 8.290 -0.000 0.000 0.530 198 I N 0.472 121.068 120.570 0.044 0.000 2.730 198 I HA -0.040 4.110 4.170 -0.033 0.000 0.266 198 I C 2.336 178.424 176.117 -0.049 0.000 1.228 198 I CA 2.230 63.519 61.300 -0.019 0.000 1.445 198 I CB 0.012 37.986 38.000 -0.043 0.000 1.102 198 I HN 0.470 8.680 8.210 -0.000 0.000 0.464 199 A N -0.411 122.417 122.820 0.013 0.000 2.348 199 A HA 0.131 4.431 4.320 -0.033 0.000 0.224 199 A C 2.097 179.672 177.584 -0.015 0.000 1.227 199 A CA -0.206 51.834 52.037 0.005 0.000 0.885 199 A CB -0.193 18.849 19.000 0.071 0.000 0.933 199 A HN 0.324 8.474 8.150 -0.000 0.000 0.506 200 R N -0.667 119.826 120.500 -0.011 0.000 2.064 200 R HA 0.157 4.477 4.340 -0.033 0.000 0.228 200 R C -0.092 176.168 176.300 -0.067 0.000 1.144 200 R CA 1.018 57.107 56.100 -0.019 0.000 0.932 200 R CB -0.057 30.247 30.300 0.007 0.000 0.833 200 R HN 0.364 8.634 8.270 -0.000 0.000 0.429 201 L N 2.596 123.780 121.223 -0.064 0.000 2.384 201 L HA 0.413 4.733 4.340 -0.033 0.000 0.261 201 L C -2.481 174.266 176.870 -0.205 0.000 1.024 201 L CA -1.766 52.972 54.840 -0.170 0.000 0.899 201 L CB 2.104 44.127 42.059 -0.060 0.000 1.243 201 L HN 0.050 8.280 8.230 -0.000 0.000 0.449 202 P HA 0.468 4.888 4.420 -0.000 0.000 0.305 202 P C -1.253 175.842 177.300 -0.341 0.000 1.387 202 P CA -0.401 62.539 63.100 -0.267 0.000 0.903 202 P CB 1.714 33.322 31.700 -0.154 0.000 0.979 203 F N 2.944 122.896 119.950 0.003 0.000 2.654 203 F HA 0.652 5.158 4.527 -0.035 0.000 0.334 203 F C -0.135 175.722 175.800 0.095 0.000 1.078 203 F CA -0.416 57.596 58.000 0.019 0.000 0.986 203 F CB 1.650 40.785 39.000 0.225 0.000 1.362 203 F HN 0.317 8.617 8.300 -0.000 0.000 0.498 204 Y N -1.052 119.315 120.300 0.111 0.000 2.424 204 Y HA 0.623 5.152 4.550 -0.034 0.000 0.323 204 Y C -3.550 172.216 175.900 -0.224 0.000 1.174 204 Y CA -3.185 54.903 58.100 -0.020 0.000 1.060 204 Y CB 0.689 39.128 38.460 -0.034 0.000 1.314 204 Y HN 0.213 8.493 8.280 -0.000 0.000 0.439 205 P HA 0.291 4.711 4.420 -0.000 0.000 0.275 205 P C -0.332 176.964 177.300 -0.006 0.000 1.228 205 P CA 0.022 63.038 63.100 -0.139 0.000 0.786 205 P CB 1.698 33.418 31.700 0.034 0.000 0.927 206 T N 0.541 115.054 114.554 -0.069 0.000 2.924 206 T HA 0.633 4.963 4.350 -0.033 0.000 0.291 206 T C -0.810 173.869 174.700 -0.035 0.000 1.045 206 T CA -0.755 61.336 62.100 -0.015 0.000 1.015 206 T CB 0.677 69.532 68.868 -0.020 0.000 1.103 206 T HN 0.536 8.776 8.240 -0.000 0.000 0.496 207 K N 2.492 122.878 120.400 -0.022 0.000 3.335 207 K HA 0.563 4.863 4.320 -0.033 0.000 0.179 207 K C -0.033 176.555 176.600 -0.020 0.000 1.179 207 K CA -0.622 55.648 56.287 -0.027 0.000 0.763 207 K CB 0.118 32.599 32.500 -0.031 0.000 1.022 207 K HN 0.746 8.996 8.250 -0.000 0.000 0.560 209 ? N 0.000 9999.000 9999.000 -0.008 0.000 0.000 209 ? HA 0.000 9998.980 9999.000 -0.033 0.000 0.000 209 ? CA 0.000 9999.000 9999.000 -0.008 0.000 0.000 209 ? CB 0.000 9999.000 9999.000 -0.007 0.000 0.000 209 ? HN 0.000 9999.000 9999.000 -0.000 0.000 0.000