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 1s4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPXXXXXXXX KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVVNGKT EKIKKLVVKV DATA SEQUENCE PVKLI 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.441 55.300 0.235 0.000 0.988 1 M CB 0.000 32.753 32.600 0.255 0.000 1.302 2 I N 2.220 122.772 120.570 -0.031 0.000 2.530 2 I HA 0.641 4.811 4.170 -0.000 0.000 0.297 2 I C -1.223 174.791 176.117 -0.173 0.000 1.011 2 I CA -0.960 60.322 61.300 -0.031 0.000 1.107 2 I CB 2.298 40.318 38.000 0.034 0.000 1.285 2 I HN 0.613 8.823 8.210 -0.000 0.000 0.436 3 I N 4.649 125.108 120.570 -0.185 0.000 2.512 3 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 3 I C -0.113 175.762 176.117 -0.404 0.000 1.069 3 I CA 0.225 61.349 61.300 -0.294 0.000 1.056 3 I CB 1.928 39.848 38.000 -0.134 0.000 1.229 3 I HN 0.530 8.740 8.210 -0.000 0.000 0.429 4 S N 3.037 118.273 115.700 -0.774 0.000 3.287 4 S HA 0.743 5.213 4.470 -0.000 0.000 0.324 4 S C -1.533 172.642 174.600 -0.710 0.000 1.205 4 S CA -0.418 57.349 58.200 -0.723 0.000 1.020 4 S CB 1.725 64.487 63.200 -0.731 0.000 1.398 4 S HN 0.555 8.865 8.310 -0.000 0.000 0.679 5 S N 0.281 115.724 115.700 -0.429 0.000 2.566 5 S HA 0.472 4.942 4.470 -0.000 0.000 0.273 5 S C 0.249 174.864 174.600 0.024 0.000 1.157 5 S CA -0.615 57.515 58.200 -0.116 0.000 0.938 5 S CB 0.938 64.098 63.200 -0.066 0.000 1.087 5 S HN 0.589 8.899 8.310 -0.000 0.000 0.474 6 L N 3.090 124.303 121.223 -0.018 0.000 2.265 6 L HA -0.015 4.325 4.340 -0.000 0.000 0.215 6 L C 2.097 178.826 176.870 -0.236 0.000 1.117 6 L CA 1.159 55.772 54.840 -0.378 0.000 0.782 6 L CB -0.324 41.573 42.059 -0.270 0.000 0.914 6 L HN 0.667 8.897 8.230 -0.000 0.000 0.441 7 T N -1.172 113.355 114.554 -0.045 0.000 3.057 7 T HA 0.018 4.368 4.350 -0.000 0.000 0.254 7 T C 0.627 175.386 174.700 0.099 0.000 1.094 7 T CA -0.072 62.044 62.100 0.026 0.000 1.088 7 T CB -0.233 68.639 68.868 0.007 0.000 0.934 7 T HN 0.334 8.574 8.240 -0.000 0.000 0.497 8 N N 2.545 121.329 118.700 0.140 0.000 2.472 8 N HA 0.151 4.891 4.740 -0.000 0.000 0.277 8 N C -1.829 173.819 175.510 0.230 0.000 1.081 8 N CA -2.013 51.126 53.050 0.149 0.000 0.973 8 N CB 1.347 39.890 38.487 0.093 0.000 1.105 8 N HN -0.110 8.270 8.380 -0.000 0.000 0.470 9 P HA -0.110 4.310 4.420 -0.000 0.000 0.223 9 P C -0.135 177.202 177.300 0.061 0.000 1.144 9 P CA 1.051 64.216 63.100 0.108 0.000 0.783 9 P CB 0.263 31.997 31.700 0.057 0.000 0.771 10 N N -0.661 118.083 118.700 0.074 0.000 2.230 10 N HA 0.047 4.786 4.740 -0.000 0.000 0.202 10 N C 1.238 176.758 175.510 0.016 0.000 1.119 10 N CA -0.154 52.906 53.050 0.016 0.000 0.851 10 N CB -0.444 38.061 38.487 0.030 0.000 0.990 10 N HN 0.234 8.614 8.380 -0.000 0.000 0.497 11 F N 1.378 121.373 119.950 0.074 0.000 2.202 11 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 11 F C 1.453 177.340 175.800 0.145 0.000 1.082 11 F CA 1.054 59.133 58.000 0.133 0.000 1.313 11 F CB -0.270 38.876 39.000 0.242 0.000 1.024 11 F HN -0.161 8.139 8.300 -0.000 0.000 0.495 12 K N 1.201 121.307 120.400 -0.490 0.000 2.487 12 K HA 0.153 4.473 4.320 -0.000 0.000 0.192 12 K C 0.304 176.839 176.600 -0.109 0.000 1.027 12 K CA 0.164 56.252 56.287 -0.331 0.000 1.054 12 K CB -0.139 32.072 32.500 -0.482 0.000 0.824 12 K HN 0.186 8.436 8.250 -0.000 0.000 0.510 13 V N 1.828 121.707 119.914 -0.058 0.000 2.458 13 V HA 0.034 4.154 4.120 -0.000 0.000 0.287 13 V C 1.461 177.567 176.094 0.020 0.000 1.009 13 V CA 1.085 63.374 62.300 -0.018 0.000 1.091 13 V CB -0.005 31.814 31.823 -0.008 0.000 0.960 13 V HN 0.742 8.932 8.190 -0.000 0.000 0.476 14 G N 4.321 113.131 108.800 0.017 0.000 2.184 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 14 G C 0.240 175.180 174.900 0.067 0.000 0.975 14 G CA 0.077 45.200 45.100 0.039 0.000 0.642 14 G HN 0.566 8.856 8.290 -0.000 0.000 0.536 15 L N 1.698 122.966 121.223 0.074 0.000 2.455 15 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 15 L C -1.324 175.598 176.870 0.085 0.000 1.174 15 L CA -1.441 53.467 54.840 0.113 0.000 0.869 15 L CB 0.542 42.680 42.059 0.131 0.000 1.130 15 L HN -0.036 8.194 8.230 -0.000 0.000 0.474 16 P HA -0.036 4.384 4.420 -0.000 0.000 0.264 16 P C 0.249 177.586 177.300 0.061 0.000 1.183 16 P CA -0.138 63.015 63.100 0.088 0.000 0.763 16 P CB 0.387 32.165 31.700 0.131 0.000 0.807 17 K N 2.444 122.869 120.400 0.041 0.000 2.020 17 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 17 K C 1.747 178.363 176.600 0.026 0.000 1.050 17 K CA 1.326 57.629 56.287 0.026 0.000 0.929 17 K CB -1.541 30.969 32.500 0.018 0.000 0.714 17 K HN 0.248 8.498 8.250 -0.000 0.000 0.443 18 V N 2.002 121.933 119.914 0.028 0.000 2.453 18 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 18 V C 2.279 178.378 176.094 0.009 0.000 1.068 18 V CA 1.413 63.724 62.300 0.019 0.000 1.070 18 V CB -0.277 31.559 31.823 0.022 0.000 0.664 18 V HN 0.282 8.472 8.190 -0.000 0.000 0.461 19 I N -0.068 120.514 120.570 0.020 0.000 2.333 19 I HA -0.087 4.083 4.170 -0.000 0.000 0.246 19 I C 2.652 178.764 176.117 -0.009 0.000 1.106 19 I CA 1.180 62.471 61.300 -0.015 0.000 1.411 19 I CB -0.622 37.380 38.000 0.004 0.000 1.082 19 I HN 0.328 8.538 8.210 -0.000 0.000 0.420 20 A N 0.485 123.333 122.820 0.046 0.000 1.940 20 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 20 A C 2.209 179.844 177.584 0.085 0.000 1.176 20 A CA 1.890 53.980 52.037 0.088 0.000 0.631 20 A CB -0.557 18.458 19.000 0.025 0.000 0.814 20 A HN 0.447 8.597 8.150 -0.000 0.000 0.446 21 E N -0.717 119.509 120.200 0.043 0.000 2.072 21 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 21 E C 1.997 178.626 176.600 0.048 0.000 0.982 21 E CA 1.034 57.460 56.400 0.044 0.000 0.803 21 E CB -0.183 29.529 29.700 0.019 0.000 0.755 21 E HN 0.357 8.717 8.360 -0.000 0.000 0.453 22 V N 0.729 120.644 119.914 0.001 0.000 2.332 22 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 22 V C 2.309 178.405 176.094 0.004 0.000 1.055 22 V CA 1.623 63.914 62.300 -0.015 0.000 1.038 22 V CB -0.353 31.421 31.823 -0.082 0.000 0.651 22 V HN 0.501 8.691 8.190 -0.000 0.000 0.450 23 C N -0.610 118.654 119.300 -0.061 0.000 2.457 23 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 23 C C 2.504 177.493 174.990 -0.003 0.000 1.309 23 C CA 0.476 59.400 59.018 -0.157 0.000 1.735 23 C CB -1.001 26.575 27.740 -0.272 0.000 1.992 23 C HN 0.589 8.819 8.230 -0.000 0.000 0.493 24 D N -0.371 120.116 120.400 0.146 0.000 2.117 24 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 24 D C 1.716 178.071 176.300 0.092 0.000 0.987 24 D CA 1.335 55.427 54.000 0.155 0.000 0.829 24 D CB -0.450 40.435 40.800 0.142 0.000 0.961 24 D HN 0.630 9.000 8.370 -0.000 0.000 0.460 25 Y N 1.607 121.898 120.300 -0.015 0.000 2.097 25 Y HA -0.206 4.344 4.550 0.001 0.000 0.282 25 Y C 2.278 178.144 175.900 -0.057 0.000 1.152 25 Y CA 1.471 59.552 58.100 -0.032 0.000 1.136 25 Y CB -0.505 37.933 38.460 -0.036 0.000 0.975 25 Y HN -0.086 8.194 8.280 -0.000 0.000 0.498 26 L N 0.218 121.404 121.223 -0.062 0.000 2.191 26 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 26 L C 2.042 178.785 176.870 -0.211 0.000 1.103 26 L CA 1.183 55.913 54.840 -0.183 0.000 0.769 26 L CB -0.627 41.355 42.059 -0.128 0.000 0.908 26 L HN 0.272 8.502 8.230 -0.000 0.000 0.438 27 N N -0.789 117.818 118.700 -0.155 0.000 2.354 27 N HA -0.108 4.632 4.740 -0.000 0.000 0.179 27 N C 1.797 177.237 175.510 -0.116 0.000 1.021 27 N CA 1.068 54.048 53.050 -0.117 0.000 0.887 27 N CB -0.035 38.420 38.487 -0.053 0.000 0.974 27 N HN 0.142 8.522 8.380 -0.000 0.000 0.437 28 T N 1.041 115.500 114.554 -0.159 0.000 3.025 28 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 28 T C 0.819 175.388 174.700 -0.217 0.000 1.126 28 T CA 0.549 62.542 62.100 -0.178 0.000 1.105 28 T CB 0.078 68.809 68.868 -0.229 0.000 0.884 28 T HN 0.067 8.307 8.240 -0.000 0.000 0.522 29 L N 0.390 121.459 121.223 -0.257 0.000 2.331 29 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 29 L C -0.208 176.576 176.870 -0.143 0.000 1.015 29 L CA -1.166 53.539 54.840 -0.224 0.000 0.807 29 L CB 0.907 42.792 42.059 -0.289 0.000 1.293 29 L HN -0.175 8.055 8.230 -0.000 0.000 0.451 30 D N 0.751 121.084 120.400 -0.111 0.000 2.456 30 D HA 0.206 4.846 4.640 -0.000 0.000 0.219 30 D C 0.522 176.775 176.300 -0.079 0.000 1.126 30 D CA -0.337 53.617 54.000 -0.078 0.000 0.890 30 D CB 1.007 41.775 40.800 -0.054 0.000 1.025 30 D HN 0.211 8.581 8.370 -0.000 0.000 0.511 31 L N 3.602 124.776 121.223 -0.081 0.000 2.156 31 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 31 L C 1.955 178.792 176.870 -0.055 0.000 1.095 31 L CA 0.942 55.733 54.840 -0.083 0.000 0.770 31 L CB -1.034 40.975 42.059 -0.082 0.000 0.914 31 L HN 0.538 8.768 8.230 -0.000 0.000 0.439 32 N N -0.104 118.572 118.700 -0.041 0.000 2.381 32 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 32 N C 1.360 176.859 175.510 -0.018 0.000 1.025 32 N CA 1.036 54.071 53.050 -0.025 0.000 0.888 32 N CB 0.391 38.867 38.487 -0.020 0.000 0.965 32 N HN 0.302 8.682 8.380 -0.000 0.000 0.438 33 A N 0.092 122.898 122.820 -0.023 0.000 2.345 33 A HA 0.232 4.552 4.320 -0.000 0.000 0.225 33 A C 0.763 178.347 177.584 -0.000 0.000 1.243 33 A CA -0.312 51.719 52.037 -0.010 0.000 0.875 33 A CB 0.057 19.049 19.000 -0.013 0.000 0.929 33 A HN 0.142 8.292 8.150 -0.000 0.000 0.502 34 L N 1.310 122.524 121.223 -0.015 0.000 2.367 34 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 34 L C 0.089 177.005 176.870 0.077 0.000 1.129 34 L CA -0.279 54.556 54.840 -0.009 0.000 0.839 34 L CB 0.802 42.791 42.059 -0.117 0.000 1.133 34 L HN 0.381 8.611 8.230 -0.000 0.000 0.453 35 E N 3.389 123.697 120.200 0.181 0.000 2.415 35 E HA -0.025 4.324 4.350 -0.000 0.000 0.260 35 E C -0.279 176.479 176.600 0.263 0.000 1.016 35 E CA -0.401 56.109 56.400 0.184 0.000 0.924 35 E CB 0.312 30.093 29.700 0.136 0.000 0.961 35 E HN 0.416 8.776 8.360 -0.000 0.000 0.459 36 N N 2.109 120.887 118.700 0.130 0.000 2.236 36 N HA 0.050 4.789 4.740 -0.000 0.000 0.238 36 N C 0.478 176.036 175.510 0.080 0.000 1.244 36 N CA 1.390 54.502 53.050 0.103 0.000 0.848 36 N CB 0.362 38.879 38.487 0.050 0.000 1.094 36 N HN 0.759 9.139 8.380 -0.000 0.000 0.448 37 G N -0.330 108.514 108.800 0.073 0.000 2.592 37 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.684 37 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.684 37 G C -0.674 174.252 174.900 0.043 0.000 1.291 37 G CA -0.611 44.500 45.100 0.017 0.000 0.891 37 G HN 0.785 9.075 8.290 -0.000 0.000 0.544 38 R N 0.847 121.339 120.500 -0.014 0.000 2.296 38 R HA 0.316 4.656 4.340 -0.000 0.000 0.323 38 R C -0.339 175.941 176.300 -0.033 0.000 1.067 38 R CA -0.291 55.834 56.100 0.042 0.000 0.946 38 R CB -0.173 30.125 30.300 -0.004 0.000 0.991 38 R HN 0.635 8.905 8.270 -0.000 0.000 0.448 39 H N 3.595 122.714 119.070 0.082 0.000 2.488 39 H HA 0.163 4.719 4.556 -0.000 0.000 0.322 39 H C -0.484 174.908 175.328 0.108 0.000 1.078 39 H CA -0.696 55.400 56.048 0.080 0.000 1.260 39 H CB 1.553 31.368 29.762 0.088 0.000 1.425 39 H HN 0.583 8.863 8.280 -0.000 0.000 0.471 40 D N 2.245 122.751 120.400 0.176 0.000 2.329 40 D HA 0.138 4.778 4.640 -0.000 0.000 0.246 40 D C 1.090 177.447 176.300 0.095 0.000 1.111 40 D CA -0.062 54.025 54.000 0.144 0.000 0.941 40 D CB 2.090 42.931 40.800 0.068 0.000 1.169 40 D HN 0.532 8.902 8.370 -0.000 0.000 0.441 41 I N -0.063 120.523 120.570 0.026 0.000 4.578 41 I HA 0.032 4.202 4.170 -0.000 0.000 0.312 41 I C 0.578 176.619 176.117 -0.126 0.000 1.224 41 I CA -0.066 61.152 61.300 -0.136 0.000 1.318 41 I CB 0.553 38.382 38.000 -0.284 0.000 1.388 41 I HN 0.198 8.408 8.210 -0.000 0.000 0.461 42 N N 0.031 118.704 118.700 -0.045 0.000 2.831 42 N HA 0.116 4.856 4.740 -0.000 0.000 0.276 42 N C -0.177 175.345 175.510 0.021 0.000 1.416 42 N CA -0.294 52.740 53.050 -0.027 0.000 0.799 42 N CB 1.766 40.236 38.487 -0.029 0.000 1.554 42 N HN -0.124 8.256 8.380 -0.000 0.000 0.541 43 D N -0.030 120.384 120.400 0.022 0.000 2.263 43 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 43 D C 0.623 176.967 176.300 0.073 0.000 0.971 43 D CA 1.840 55.863 54.000 0.038 0.000 0.867 43 D CB 0.436 41.252 40.800 0.027 0.000 0.929 43 D HN 0.437 8.807 8.370 -0.000 0.000 0.492 44 Q N -1.162 118.691 119.800 0.088 0.000 2.179 44 Q HA 0.337 4.677 4.340 -0.000 0.000 0.244 44 Q C -0.206 175.925 176.000 0.219 0.000 0.808 44 Q CA -0.062 55.827 55.803 0.144 0.000 0.955 44 Q CB 1.814 30.605 28.738 0.089 0.000 1.141 44 Q HN 0.238 8.508 8.270 -0.000 0.000 0.485 45 I N 1.176 121.836 120.570 0.150 0.000 2.474 45 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 45 I C -0.990 175.204 176.117 0.129 0.000 1.005 45 I CA -1.359 59.994 61.300 0.089 0.000 1.113 45 I CB 1.277 39.269 38.000 -0.013 0.000 1.289 45 I HN -0.019 8.191 8.210 -0.000 0.000 0.436 46 Y N 4.184 124.484 120.300 0.001 0.000 2.655 46 Y HA 0.847 5.396 4.550 -0.001 0.000 0.336 46 Y C -1.074 174.820 175.900 -0.010 0.000 1.154 46 Y CA -1.637 56.459 58.100 -0.007 0.000 1.055 46 Y CB 1.485 39.939 38.460 -0.010 0.000 1.295 46 Y HN 0.505 8.785 8.280 -0.000 0.000 0.465 47 M N 1.342 121.025 119.600 0.140 0.000 2.572 47 M HA 0.638 5.118 4.480 -0.000 0.000 0.299 47 M C -1.946 174.455 176.300 0.169 0.000 1.205 47 M CA -0.978 54.348 55.300 0.043 0.000 0.876 47 M CB 2.540 35.149 32.600 0.015 0.000 1.728 47 M HN 0.568 8.858 8.290 -0.000 0.000 0.458 48 N N 1.645 120.404 118.700 0.098 0.000 2.424 48 N HA 0.568 5.307 4.740 -0.000 0.000 0.271 48 N C -1.345 174.220 175.510 0.092 0.000 0.985 48 N CA -0.361 52.761 53.050 0.120 0.000 0.921 48 N CB 2.433 40.970 38.487 0.083 0.000 1.149 48 N HN 0.523 8.903 8.380 -0.000 0.000 0.492 49 V N 3.126 123.119 119.914 0.131 0.000 2.483 49 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 49 V C 0.023 176.161 176.094 0.074 0.000 1.035 49 V CA -0.515 61.839 62.300 0.090 0.000 0.896 49 V CB 1.094 32.984 31.823 0.111 0.000 0.986 49 V HN 0.588 8.778 8.190 -0.000 0.000 0.447 50 M N 3.072 122.699 119.600 0.045 0.000 2.622 50 M HA 0.572 5.052 4.480 -0.000 0.000 0.276 50 M C -0.778 175.535 176.300 0.023 0.000 1.265 50 M CA -0.382 54.938 55.300 0.032 0.000 0.850 50 M CB 2.586 35.201 32.600 0.026 0.000 1.720 50 M HN 0.438 8.728 8.290 -0.000 0.000 0.465 51 E N 1.849 122.059 120.200 0.017 0.000 3.386 51 E HA 0.379 4.729 4.350 -0.000 0.000 0.236 51 E C -2.472 174.132 176.600 0.007 0.000 1.227 51 E CA -1.367 55.040 56.400 0.012 0.000 0.970 51 E CB 1.018 30.725 29.700 0.011 0.000 1.343 51 E HN 0.426 8.786 8.360 -0.000 0.000 0.397 62 A N 1.943 124.666 122.820 -0.162 0.000 2.293 62 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 62 A C -0.158 177.310 177.584 -0.193 0.000 1.119 62 A CA -0.131 51.791 52.037 -0.191 0.000 0.823 62 A CB 0.364 19.267 19.000 -0.161 0.000 1.097 62 A HN 0.841 8.991 8.150 -0.000 0.000 0.491 63 E N 0.964 120.964 120.200 -0.334 0.000 2.378 63 E HA 0.812 5.162 4.350 -0.000 0.000 0.265 63 E C -1.161 175.106 176.600 -0.556 0.000 0.932 63 E CA -0.888 55.311 56.400 -0.336 0.000 0.795 63 E CB 1.788 31.249 29.700 -0.398 0.000 1.296 63 E HN 0.830 9.190 8.360 -0.000 0.000 0.438 64 L N -0.354 120.591 121.223 -0.464 0.000 2.582 64 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 64 L C -1.787 174.787 176.870 -0.494 0.000 0.974 64 L CA -0.787 53.777 54.840 -0.459 0.000 0.851 64 L CB 2.441 44.348 42.059 -0.253 0.000 1.424 64 L HN 0.742 8.972 8.230 -0.000 0.000 0.412 65 H N 1.069 120.191 119.070 0.086 0.000 2.771 65 H HA 0.484 5.040 4.556 -0.000 0.000 0.367 65 H C -0.501 174.811 175.328 -0.027 0.000 1.172 65 H CA -0.472 55.653 56.048 0.128 0.000 1.186 65 H CB 2.153 32.043 29.762 0.213 0.000 1.790 65 H HN 0.798 9.078 8.280 -0.000 0.000 0.556 66 H N -0.242 118.789 119.070 -0.065 0.000 2.481 66 H HA 0.072 4.628 4.556 -0.000 0.000 0.291 66 H C 0.589 175.898 175.328 -0.032 0.000 1.009 66 H CA 0.271 56.108 56.048 -0.352 0.000 1.282 66 H CB 1.444 30.973 29.762 -0.387 0.000 1.457 66 H HN 0.586 8.866 8.280 -0.000 0.000 0.525 67 E N 0.128 120.482 120.200 0.257 0.000 2.307 67 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 67 E C -0.582 175.989 176.600 -0.048 0.000 0.975 67 E CA 0.270 56.730 56.400 0.101 0.000 0.878 67 E CB 0.608 30.357 29.700 0.082 0.000 0.845 67 E HN 0.294 8.654 8.360 -0.000 0.000 0.488 68 Y N 1.074 121.447 120.300 0.123 0.000 2.468 68 Y HA 0.318 4.868 4.550 -0.000 0.000 0.342 68 Y C -0.040 175.910 175.900 0.083 0.000 1.021 68 Y CA -1.323 56.811 58.100 0.057 0.000 1.079 68 Y CB 1.537 39.967 38.460 -0.050 0.000 1.226 68 Y HN -0.069 8.211 8.280 -0.000 0.000 0.460 69 L N 1.355 122.714 121.223 0.227 0.000 2.379 69 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 69 L C -1.197 175.715 176.870 0.070 0.000 1.084 69 L CA -0.566 54.369 54.840 0.160 0.000 0.802 69 L CB 1.705 43.826 42.059 0.104 0.000 1.175 69 L HN 0.518 8.748 8.230 -0.000 0.000 0.448 70 D N 2.031 122.458 120.400 0.046 0.000 2.192 70 D HA 0.432 5.072 4.640 -0.000 0.000 0.246 70 D C -0.574 175.668 176.300 -0.096 0.000 1.042 70 D CA -0.018 53.977 54.000 -0.008 0.000 0.847 70 D CB 2.437 43.306 40.800 0.115 0.000 1.186 70 D HN 0.474 8.844 8.370 -0.000 0.000 0.461 71 V N 2.541 122.391 119.914 -0.108 0.000 2.326 71 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 71 V C -0.820 175.228 176.094 -0.076 0.000 1.015 71 V CA -0.580 61.644 62.300 -0.126 0.000 0.823 71 V CB 1.033 32.760 31.823 -0.160 0.000 1.009 71 V HN 0.344 8.534 8.190 -0.000 0.000 0.436 72 Q N 4.760 124.526 119.800 -0.056 0.000 2.267 72 Q HA 0.599 4.939 4.340 -0.000 0.000 0.255 72 Q C -0.970 175.042 176.000 0.021 0.000 0.923 72 Q CA -0.492 55.314 55.803 0.004 0.000 0.925 72 Q CB 2.352 31.128 28.738 0.064 0.000 1.195 72 Q HN 0.719 8.989 8.270 -0.000 0.000 0.417 73 V N 3.340 123.264 119.914 0.016 0.000 2.577 73 V HA 0.245 4.365 4.120 -0.000 0.000 0.303 73 V C -0.536 175.564 176.094 0.011 0.000 1.042 73 V CA -0.934 61.379 62.300 0.022 0.000 0.872 73 V CB 1.639 33.454 31.823 -0.012 0.000 0.998 73 V HN 0.611 8.801 8.190 -0.000 0.000 0.423 74 L N 4.984 126.215 121.223 0.013 0.000 2.319 74 L HA 0.461 4.801 4.340 -0.000 0.000 0.280 74 L C 0.636 177.504 176.870 -0.005 0.000 1.099 74 L CA 0.729 55.573 54.840 0.007 0.000 0.828 74 L CB 0.710 42.774 42.059 0.008 0.000 1.150 74 L HN 0.630 8.860 8.230 -0.000 0.000 0.442 75 I N 3.147 123.712 120.570 -0.008 0.000 2.810 75 I HA 0.201 4.370 4.170 -0.000 0.000 0.262 75 I C 0.755 176.865 176.117 -0.012 0.000 1.131 75 I CA 0.095 61.385 61.300 -0.017 0.000 1.453 75 I CB 0.035 38.022 38.000 -0.022 0.000 1.161 75 I HN 0.560 8.770 8.210 -0.000 0.000 0.444 76 R N 0.669 121.165 120.500 -0.006 0.000 2.564 76 R HA 0.539 4.879 4.340 -0.000 0.000 0.284 76 R C -0.557 175.742 176.300 -0.001 0.000 1.031 76 R CA 0.238 56.336 56.100 -0.005 0.000 0.904 76 R CB 1.781 32.078 30.300 -0.005 0.000 1.199 76 R HN 0.263 8.533 8.270 -0.000 0.000 0.443 77 G N 1.137 109.937 108.800 -0.000 0.000 2.500 77 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.209 77 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.209 77 G C -1.225 173.677 174.900 0.004 0.000 1.283 77 G CA -0.428 44.674 45.100 0.002 0.000 0.960 77 G HN 0.622 8.912 8.290 -0.000 0.000 0.528 78 T N 0.666 115.224 114.554 0.006 0.000 2.876 78 T HA 0.676 5.026 4.350 -0.000 0.000 0.289 78 T C -0.613 174.095 174.700 0.012 0.000 1.014 78 T CA -0.283 61.822 62.100 0.009 0.000 0.986 78 T CB 2.067 70.940 68.868 0.008 0.000 1.021 78 T HN 0.717 8.957 8.240 -0.000 0.000 0.458 79 E N 1.957 122.167 120.200 0.017 0.000 2.314 79 E HA 0.400 4.750 4.350 -0.000 0.000 0.272 79 E C -1.259 175.358 176.600 0.028 0.000 0.884 79 E CA -0.799 55.614 56.400 0.022 0.000 0.753 79 E CB 1.217 30.934 29.700 0.028 0.000 1.213 79 E HN 0.400 8.760 8.360 -0.000 0.000 0.432 80 N N 2.766 121.481 118.700 0.025 0.000 2.443 80 N HA 0.522 5.262 4.740 -0.000 0.000 0.295 80 N C -0.956 174.571 175.510 0.029 0.000 1.076 80 N CA -0.215 52.852 53.050 0.028 0.000 0.919 80 N CB 1.165 39.664 38.487 0.020 0.000 1.176 80 N HN 0.392 8.772 8.380 -0.000 0.000 0.487 81 I N 0.969 121.559 120.570 0.035 0.000 2.534 81 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 81 I C -0.235 175.866 176.117 -0.027 0.000 1.077 81 I CA -0.665 60.652 61.300 0.027 0.000 1.051 81 I CB 2.090 40.152 38.000 0.104 0.000 1.234 81 I HN 0.225 8.435 8.210 -0.000 0.000 0.425 82 E N 5.685 125.840 120.200 -0.074 0.000 2.259 82 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 82 E C -0.711 175.754 176.600 -0.225 0.000 1.027 82 E CA -0.545 55.772 56.400 -0.140 0.000 0.838 82 E CB 2.300 31.939 29.700 -0.102 0.000 1.066 82 E HN 0.438 8.798 8.360 -0.000 0.000 0.401 83 V N -0.964 118.711 119.914 -0.398 0.000 3.141 83 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 83 V C -0.108 175.733 176.094 -0.422 0.000 1.157 83 V CA -0.960 61.097 62.300 -0.405 0.000 1.041 83 V CB 2.005 33.617 31.823 -0.352 0.000 1.071 83 V HN 0.665 8.855 8.190 -0.000 0.000 0.441 84 G N -0.569 108.116 108.800 -0.192 0.000 2.683 84 G HA2 0.684 4.644 3.960 -0.000 0.000 0.299 84 G HA3 0.684 4.644 3.960 -0.000 0.000 0.299 84 G C 0.256 175.227 174.900 0.119 0.000 1.432 84 G CA -0.019 45.063 45.100 -0.030 0.000 0.978 84 G HN 1.439 9.729 8.290 -0.000 0.000 0.513 85 A N 1.893 124.876 122.820 0.272 0.000 2.016 85 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 85 A C 1.816 179.535 177.584 0.225 0.000 1.162 85 A CA 1.558 53.774 52.037 0.299 0.000 0.662 85 A CB -0.426 18.801 19.000 0.378 0.000 0.812 85 A HN 1.108 9.258 8.150 -0.000 0.000 0.450 86 T N -3.596 111.074 114.554 0.194 0.000 2.913 86 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 86 T C -0.233 174.575 174.700 0.181 0.000 1.008 86 T CA -0.579 61.626 62.100 0.176 0.000 1.067 86 T CB 0.579 69.534 68.868 0.145 0.000 0.996 86 T HN 0.202 8.442 8.240 -0.000 0.000 0.513 87 Y N 4.432 124.769 120.300 0.062 0.000 2.511 87 Y HA 0.332 4.881 4.550 -0.000 0.000 0.332 87 Y C -1.712 174.211 175.900 0.039 0.000 1.177 87 Y CA -1.688 56.436 58.100 0.040 0.000 1.422 87 Y CB 0.460 38.917 38.460 -0.004 0.000 1.271 87 Y HN 0.580 8.860 8.280 -0.000 0.000 0.550 88 P HA 0.046 4.466 4.420 -0.000 0.000 0.282 88 P C -0.955 176.286 177.300 -0.099 0.000 1.249 88 P CA -0.502 62.502 63.100 -0.160 0.000 0.806 88 P CB 0.795 32.337 31.700 -0.265 0.000 0.984 89 N N 2.599 121.337 118.700 0.062 0.000 2.416 89 N HA 0.012 4.752 4.740 -0.000 0.000 0.271 89 N C 1.140 176.715 175.510 0.108 0.000 1.245 89 N CA 0.128 53.235 53.050 0.094 0.000 0.940 89 N CB -0.117 38.436 38.487 0.111 0.000 1.175 89 N HN 0.392 8.772 8.380 -0.000 0.000 0.483 90 L N 2.071 123.310 121.223 0.027 0.000 2.362 90 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 90 L C 1.799 178.751 176.870 0.136 0.000 1.134 90 L CA 0.775 55.611 54.840 -0.007 0.000 0.807 90 L CB -0.185 41.850 42.059 -0.040 0.000 0.927 90 L HN 0.546 8.776 8.230 -0.000 0.000 0.447 91 S N -2.016 113.763 115.700 0.132 0.000 2.556 91 S HA 0.015 4.485 4.470 -0.000 0.000 0.216 91 S C 1.448 176.129 174.600 0.135 0.000 0.970 91 S CA -0.232 58.044 58.200 0.126 0.000 0.912 91 S CB 0.015 63.264 63.200 0.083 0.000 0.790 91 S HN 0.291 8.601 8.310 -0.000 0.000 0.504 92 K N 0.361 120.863 120.400 0.170 0.000 2.505 92 K HA 0.224 4.544 4.320 -0.000 0.000 0.192 92 K C -0.797 175.854 176.600 0.086 0.000 1.025 92 K CA 0.125 56.481 56.287 0.115 0.000 1.086 92 K CB 0.003 32.556 32.500 0.089 0.000 0.840 92 K HN 0.392 8.642 8.250 -0.000 0.000 0.514 93 Y N 1.122 121.440 120.300 0.030 0.000 2.496 93 Y HA 0.176 4.726 4.550 -0.000 0.000 0.331 93 Y C 0.585 176.514 175.900 0.048 0.000 1.140 93 Y CA -1.216 56.906 58.100 0.037 0.000 1.166 93 Y CB 1.097 39.590 38.460 0.055 0.000 1.249 93 Y HN -0.089 8.191 8.280 -0.000 0.000 0.479 94 E N 0.759 121.049 120.200 0.151 0.000 2.408 94 E HA -0.002 4.348 4.350 -0.000 0.000 0.259 94 E C -1.007 175.685 176.600 0.154 0.000 1.110 94 E CA -0.383 56.087 56.400 0.117 0.000 0.929 94 E CB 0.388 30.139 29.700 0.084 0.000 0.971 94 E HN 0.490 8.850 8.360 -0.000 0.000 0.438 95 D N 0.948 121.407 120.400 0.099 0.000 2.525 95 D HA -0.109 4.531 4.640 -0.000 0.000 0.235 95 D C -0.827 175.517 176.300 0.073 0.000 1.137 95 D CA 0.489 54.546 54.000 0.094 0.000 0.868 95 D CB 0.163 40.992 40.800 0.049 0.000 1.180 95 D HN 0.240 8.610 8.370 -0.000 0.000 0.465 96 Y N 3.370 123.640 120.300 -0.050 0.000 2.569 96 Y HA 0.030 4.580 4.550 -0.000 0.000 0.332 96 Y C 0.266 176.014 175.900 -0.253 0.000 1.120 96 Y CA -0.433 57.559 58.100 -0.181 0.000 1.416 96 Y CB 0.076 38.446 38.460 -0.151 0.000 1.210 96 Y HN 0.221 8.501 8.280 -0.000 0.000 0.528 97 N N 6.024 124.179 118.700 -0.908 0.000 2.406 97 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 97 N C 0.347 175.123 175.510 -1.222 0.000 1.069 97 N CA 0.074 52.575 53.050 -0.914 0.000 0.947 97 N CB 0.583 38.479 38.487 -0.986 0.000 1.111 97 N HN 0.857 9.237 8.380 -0.000 0.000 0.497 98 E N 2.736 122.427 120.200 -0.849 0.000 2.107 98 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 98 E C 1.444 177.855 176.600 -0.315 0.000 0.982 98 E CA 1.147 57.177 56.400 -0.615 0.000 0.809 98 E CB -0.051 29.557 29.700 -0.153 0.000 0.756 98 E HN 0.708 9.068 8.360 -0.000 0.000 0.459 99 A N 2.006 124.679 122.820 -0.243 0.000 1.877 99 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 99 A C 1.544 179.078 177.584 -0.082 0.000 1.186 99 A CA 1.662 53.631 52.037 -0.114 0.000 0.620 99 A CB -0.159 18.788 19.000 -0.088 0.000 0.822 99 A HN 0.018 8.168 8.150 -0.000 0.000 0.443 100 D N -0.868 119.457 120.400 -0.126 0.000 2.368 100 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 100 D C -0.330 176.011 176.300 0.069 0.000 1.112 100 D CA 0.427 54.449 54.000 0.035 0.000 0.834 100 D CB -0.106 40.856 40.800 0.270 0.000 0.953 100 D HN 0.414 8.784 8.370 -0.000 0.000 0.505 101 D N 0.726 121.035 120.400 -0.152 0.000 2.890 101 D HA -0.267 4.373 4.640 -0.000 0.000 0.226 101 D C -1.099 175.367 176.300 0.276 0.000 1.207 101 D CA 0.943 54.954 54.000 0.018 0.000 0.764 101 D CB -1.295 39.690 40.800 0.308 0.000 0.948 101 D HN 0.416 8.786 8.370 -0.000 0.000 0.404 102 Y N -1.602 118.682 120.300 -0.025 0.000 2.656 102 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 102 Y C -0.823 175.099 175.900 0.036 0.000 1.179 102 Y CA -1.228 56.917 58.100 0.075 0.000 1.050 102 Y CB 0.857 39.357 38.460 0.067 0.000 1.308 102 Y HN 0.059 8.339 8.280 -0.000 0.000 0.456 103 Q N 1.689 121.651 119.800 0.270 0.000 2.423 103 Q HA 0.731 5.071 4.340 -0.000 0.000 0.278 103 Q C -1.615 174.634 176.000 0.416 0.000 1.097 103 Q CA -1.102 54.895 55.803 0.324 0.000 0.809 103 Q CB 3.491 32.440 28.738 0.351 0.000 1.391 103 Q HN 0.702 8.972 8.270 -0.000 0.000 0.428 104 L N 0.474 121.899 121.223 0.337 0.000 2.342 104 L HA 0.742 5.082 4.340 -0.000 0.000 0.271 104 L C -0.862 175.892 176.870 -0.193 0.000 1.008 104 L CA -0.992 53.912 54.840 0.107 0.000 0.818 104 L CB 1.898 43.993 42.059 0.061 0.000 1.296 104 L HN 0.629 8.859 8.230 -0.000 0.000 0.427 105 C N 0.920 119.943 119.300 -0.461 0.000 2.783 105 C HA 0.662 5.122 4.460 -0.000 0.000 0.312 105 C C 1.378 176.149 174.990 -0.365 0.000 1.182 105 C CA -0.120 58.470 59.018 -0.713 0.000 1.432 105 C CB 1.496 28.266 27.740 -1.616 0.000 1.933 105 C HN 1.021 9.251 8.230 -0.000 0.000 0.473 106 A N 2.516 125.179 122.820 -0.262 0.000 1.883 106 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 106 A C 0.692 178.188 177.584 -0.147 0.000 1.186 106 A CA 2.095 54.035 52.037 -0.162 0.000 0.624 106 A CB -0.310 18.620 19.000 -0.117 0.000 0.822 106 A HN 0.908 9.058 8.150 -0.000 0.000 0.444 107 D N -3.052 117.255 120.400 -0.155 0.000 2.614 107 D HA 0.654 5.294 4.640 -0.000 0.000 0.264 107 D C -1.141 175.104 176.300 -0.091 0.000 1.092 107 D CA -0.437 53.498 54.000 -0.108 0.000 1.071 107 D CB 1.220 41.979 40.800 -0.067 0.000 1.443 107 D HN 0.080 8.450 8.370 -0.000 0.000 0.528 108 I N 1.376 121.916 120.570 -0.049 0.000 2.436 108 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 108 I C -0.526 175.597 176.117 0.009 0.000 1.010 108 I CA -0.836 60.456 61.300 -0.013 0.000 1.098 108 I CB 1.745 39.719 38.000 -0.042 0.000 1.266 108 I HN 0.096 8.306 8.210 -0.000 0.000 0.434 109 D N 5.854 126.277 120.400 0.038 0.000 2.302 109 D HA 0.084 4.724 4.640 -0.000 0.000 0.248 109 D C 0.006 176.348 176.300 0.069 0.000 1.094 109 D CA 0.451 54.481 54.000 0.050 0.000 0.897 109 D CB 1.011 41.846 40.800 0.059 0.000 1.200 109 D HN 0.547 8.917 8.370 -0.000 0.000 0.429 110 D N 0.227 120.674 120.400 0.079 0.000 2.800 110 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 110 D C 0.357 176.754 176.300 0.162 0.000 1.137 110 D CA 0.728 54.798 54.000 0.117 0.000 0.718 110 D CB -0.904 39.973 40.800 0.128 0.000 1.084 110 D HN 0.590 8.960 8.370 -0.000 0.000 0.432 111 K N 0.164 120.627 120.400 0.104 0.000 2.168 111 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 111 K C 0.294 176.993 176.600 0.164 0.000 1.010 111 K CA -0.360 55.958 56.287 0.051 0.000 0.929 111 K CB 0.926 33.411 32.500 -0.024 0.000 0.998 111 K HN 0.123 8.373 8.250 -0.000 0.000 0.479 112 F N -2.337 117.640 119.950 0.044 0.000 2.754 112 F HA 0.492 5.019 4.527 -0.000 0.000 0.320 112 F C -1.372 174.456 175.800 0.048 0.000 1.156 112 F CA -1.118 56.908 58.000 0.042 0.000 0.950 112 F CB 1.461 40.488 39.000 0.045 0.000 1.388 112 F HN 0.369 8.669 8.300 -0.000 0.000 0.485 113 T N 1.994 116.661 114.554 0.187 0.000 2.812 113 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 113 T C -0.958 173.840 174.700 0.163 0.000 0.990 113 T CA -0.654 61.490 62.100 0.073 0.000 0.960 113 T CB 1.347 70.257 68.868 0.071 0.000 0.948 113 T HN 0.931 9.171 8.240 -0.000 0.000 0.438 114 V N 2.200 122.176 119.914 0.103 0.000 2.383 114 V HA 0.615 4.735 4.120 -0.000 0.000 0.275 114 V C 0.052 176.193 176.094 0.080 0.000 1.036 114 V CA -0.335 62.043 62.300 0.129 0.000 0.889 114 V CB 0.979 32.887 31.823 0.142 0.000 0.985 114 V HN 0.815 9.005 8.190 -0.000 0.000 0.459 115 T N 8.796 123.390 114.554 0.067 0.000 2.723 115 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 115 T C 0.061 174.779 174.700 0.029 0.000 0.925 115 T CA -0.191 61.934 62.100 0.043 0.000 1.030 115 T CB 0.279 69.169 68.868 0.037 0.000 0.905 115 T HN 0.691 8.931 8.240 -0.000 0.000 0.502 116 M N 4.274 123.890 119.600 0.026 0.000 2.144 116 M HA 0.396 4.876 4.480 -0.000 0.000 0.356 116 M C 0.230 176.534 176.300 0.007 0.000 1.217 116 M CA -0.539 54.769 55.300 0.014 0.000 1.087 116 M CB 1.055 33.669 32.600 0.023 0.000 1.609 116 M HN 0.276 8.566 8.290 -0.000 0.000 0.467 117 K N 3.035 123.433 120.400 -0.003 0.000 2.238 117 K HA 0.629 4.949 4.320 -0.000 0.000 0.239 117 K C -2.548 174.047 176.600 -0.008 0.000 0.987 117 K CA -1.992 54.293 56.287 -0.004 0.000 0.857 117 K CB 0.892 33.388 32.500 -0.006 0.000 1.154 117 K HN 0.250 8.500 8.250 -0.000 0.000 0.439 118 P HA -0.005 4.415 4.420 -0.000 0.000 0.265 118 P C -0.116 177.175 177.300 -0.014 0.000 1.193 118 P CA 0.463 63.557 63.100 -0.010 0.000 0.765 118 P CB 0.402 32.096 31.700 -0.011 0.000 0.823 119 K N -0.457 119.934 120.400 -0.014 0.000 3.587 119 K HA -0.178 4.142 4.320 -0.000 0.000 0.294 119 K C 0.357 176.959 176.600 0.002 0.000 1.279 119 K CA 1.002 57.279 56.287 -0.016 0.000 1.004 119 K CB -2.099 30.384 32.500 -0.028 0.000 1.276 119 K HN 0.528 8.778 8.250 -0.000 0.000 0.459 120 M N 1.049 120.641 119.600 -0.014 0.000 2.249 120 M HA 0.137 4.617 4.480 -0.000 0.000 0.340 120 M C 0.534 176.846 176.300 0.019 0.000 1.166 120 M CA 0.417 55.688 55.300 -0.048 0.000 1.115 120 M CB 0.023 32.582 32.600 -0.067 0.000 1.606 120 M HN 0.131 8.421 8.290 -0.000 0.000 0.448 121 F N 1.174 121.053 119.950 -0.119 0.000 2.546 121 F HA 0.921 5.448 4.527 -0.001 0.000 0.320 121 F C -1.107 174.582 175.800 -0.185 0.000 1.076 121 F CA -1.174 56.737 58.000 -0.149 0.000 0.928 121 F CB 1.252 40.151 39.000 -0.169 0.000 1.189 121 F HN 0.534 8.834 8.300 -0.000 0.000 0.465 122 A N 2.520 125.306 122.820 -0.057 0.000 2.422 122 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 122 A C -1.835 175.441 177.584 -0.513 0.000 1.041 122 A CA -0.843 50.969 52.037 -0.375 0.000 0.708 122 A CB 1.635 20.304 19.000 -0.551 0.000 1.257 122 A HN 0.800 8.950 8.150 -0.000 0.000 0.414 123 V N 2.343 121.914 119.914 -0.573 0.000 2.370 123 V HA 0.522 4.642 4.120 -0.000 0.000 0.283 123 V C -1.271 174.349 176.094 -0.791 0.000 1.023 123 V CA -0.170 61.804 62.300 -0.544 0.000 0.857 123 V CB 0.696 32.291 31.823 -0.380 0.000 0.985 123 V HN 0.657 8.847 8.190 -0.000 0.000 0.443 124 F N 4.342 124.123 119.950 -0.282 0.000 2.449 124 F HA 0.607 5.134 4.527 -0.000 0.000 0.342 124 F C -0.038 175.695 175.800 -0.113 0.000 1.127 124 F CA -1.024 56.850 58.000 -0.209 0.000 0.975 124 F CB 0.923 39.705 39.000 -0.363 0.000 1.146 124 F HN 0.347 8.647 8.300 -0.000 0.000 0.444 125 Y N 2.677 123.146 120.300 0.281 0.000 2.298 125 Y HA 0.351 4.901 4.550 0.000 0.000 0.329 125 Y C -1.858 174.199 175.900 0.261 0.000 1.293 125 Y CA -2.443 55.797 58.100 0.233 0.000 1.388 125 Y CB 0.010 38.589 38.460 0.198 0.000 1.309 125 Y HN 0.391 8.671 8.280 -0.000 0.000 0.544 126 P HA -0.125 4.295 4.420 -0.000 0.000 0.263 126 P C -1.001 176.458 177.300 0.265 0.000 1.168 126 P CA 1.175 64.407 63.100 0.220 0.000 0.759 126 P CB -0.050 31.765 31.700 0.192 0.000 0.782 127 Y N -1.075 119.306 120.300 0.135 0.000 4.929 127 Y HA -0.229 4.321 4.550 -0.000 0.000 0.252 127 Y C 0.338 176.189 175.900 -0.082 0.000 0.950 127 Y CA 0.688 58.741 58.100 -0.079 0.000 1.935 127 Y CB -2.472 35.919 38.460 -0.115 0.000 1.440 127 Y HN 0.447 8.727 8.280 -0.000 0.000 0.567 128 E N 2.281 122.596 120.200 0.191 0.000 2.115 128 E HA 0.328 4.678 4.350 -0.000 0.000 0.282 128 E C -2.524 174.152 176.600 0.126 0.000 0.987 128 E CA -1.981 54.532 56.400 0.187 0.000 0.797 128 E CB 1.079 30.978 29.700 0.333 0.000 1.086 128 E HN -0.040 8.320 8.360 -0.000 0.000 0.397 129 P HA 0.088 4.508 4.420 -0.000 0.000 0.280 129 P C -1.087 176.111 177.300 -0.170 0.000 1.244 129 P CA -0.023 63.023 63.100 -0.091 0.000 0.784 129 P CB 0.623 32.317 31.700 -0.009 0.000 0.913 130 H N 0.508 119.341 119.070 -0.396 0.000 3.046 130 H HA 0.492 5.048 4.556 -0.000 0.000 0.363 130 H C -1.350 173.788 175.328 -0.316 0.000 1.203 130 H CA -1.072 54.656 56.048 -0.533 0.000 1.169 130 H CB 1.786 30.862 29.762 -1.143 0.000 1.851 130 H HN 0.319 8.599 8.280 -0.000 0.000 0.546 131 K N 3.070 123.371 120.400 -0.166 0.000 2.626 131 K HA 0.304 4.623 4.320 -0.000 0.000 0.223 131 K C -2.987 173.577 176.600 -0.059 0.000 0.992 131 K CA -1.601 54.608 56.287 -0.129 0.000 1.024 131 K CB 1.727 34.156 32.500 -0.118 0.000 1.225 131 K HN 0.324 8.574 8.250 -0.000 0.000 0.498 132 P HA 0.155 4.575 4.420 -0.000 0.000 0.302 132 P C -0.275 177.032 177.300 0.012 0.000 1.307 132 P CA -0.199 62.922 63.100 0.036 0.000 0.754 132 P CB 0.438 32.198 31.700 0.099 0.000 1.298 133 C N -2.823 116.491 119.300 0.024 0.000 4.331 133 C HA -0.115 4.345 4.460 -0.000 0.000 0.293 133 C C 0.796 175.786 174.990 0.001 0.000 1.436 133 C CA -0.254 58.771 59.018 0.011 0.000 1.993 133 C CB -3.127 24.615 27.740 0.004 0.000 1.266 133 C HN 0.491 8.721 8.230 -0.000 0.000 0.795 134 C N 0.069 119.370 119.300 0.002 0.000 2.466 134 C HA 0.539 4.999 4.460 -0.000 0.000 0.379 134 C C 1.090 176.081 174.990 0.002 0.000 1.251 134 C CA -0.422 58.594 59.018 -0.004 0.000 2.263 134 C CB 0.697 28.432 27.740 -0.008 0.000 2.511 134 C HN 0.563 8.793 8.230 -0.000 0.000 0.573 135 V N 3.751 123.664 119.914 -0.001 0.000 2.617 135 V HA 0.094 4.214 4.120 -0.000 0.000 0.304 135 V C 0.084 176.181 176.094 0.005 0.000 1.040 135 V CA 0.642 62.943 62.300 0.001 0.000 1.149 135 V CB 0.793 32.615 31.823 -0.001 0.000 0.914 135 V HN 0.690 8.880 8.190 -0.000 0.000 0.487 136 V N 8.347 128.265 119.914 0.007 0.000 2.348 136 V HA 0.391 4.511 4.120 -0.000 0.000 0.270 136 V C 0.694 176.793 176.094 0.008 0.000 1.037 136 V CA -0.333 61.973 62.300 0.010 0.000 0.872 136 V CB 0.713 32.543 31.823 0.011 0.000 1.002 136 V HN 1.094 9.284 8.190 -0.000 0.000 0.464 137 N N 4.362 123.067 118.700 0.009 0.000 2.776 137 N HA -0.178 4.561 4.740 -0.000 0.000 0.249 137 N C 1.117 176.630 175.510 0.005 0.000 1.111 137 N CA 1.387 54.442 53.050 0.008 0.000 0.711 137 N CB -1.083 37.408 38.487 0.007 0.000 1.065 137 N HN 1.375 9.755 8.380 -0.000 0.000 0.556 138 G N -0.771 108.032 108.800 0.004 0.000 2.233 138 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.270 138 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.270 138 G C 0.041 174.941 174.900 0.001 0.000 1.011 138 G CA 1.212 46.313 45.100 0.002 0.000 0.762 138 G HN 0.518 8.808 8.290 -0.000 0.000 0.511 139 K N 0.368 120.769 120.400 0.002 0.000 2.394 139 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 139 K C 0.271 176.872 176.600 0.001 0.000 0.967 139 K CA -0.330 55.958 56.287 0.001 0.000 0.855 139 K CB 1.517 34.019 32.500 0.002 0.000 1.101 139 K HN 0.046 8.296 8.250 -0.000 0.000 0.433 140 T N 2.770 117.324 114.554 -0.000 0.000 2.784 140 T HA 0.026 4.376 4.350 -0.000 0.000 0.291 140 T C -0.645 174.055 174.700 -0.000 0.000 0.942 140 T CA 0.314 62.413 62.100 -0.001 0.000 1.161 140 T CB 0.000 68.867 68.868 -0.002 0.000 0.885 140 T HN 0.428 8.668 8.240 -0.000 0.000 0.534 141 E N 3.443 123.643 120.200 0.001 0.000 2.238 141 E HA 0.276 4.625 4.350 -0.000 0.000 0.267 141 E C -0.608 175.993 176.600 0.002 0.000 0.887 141 E CA -0.841 55.560 56.400 0.001 0.000 0.769 141 E CB 1.245 30.947 29.700 0.003 0.000 1.187 141 E HN 0.426 8.786 8.360 -0.000 0.000 0.416 142 K N 4.702 125.103 120.400 0.001 0.000 2.220 142 K HA 0.157 4.476 4.320 -0.000 0.000 0.283 142 K C -0.079 176.523 176.600 0.003 0.000 1.098 142 K CA -0.207 56.081 56.287 0.002 0.000 0.928 142 K CB -0.369 32.131 32.500 0.001 0.000 1.214 142 K HN 0.352 8.602 8.250 -0.000 0.000 0.442 143 I N -0.052 120.520 120.570 0.004 0.000 2.918 143 I HA 0.455 4.625 4.170 -0.000 0.000 0.316 143 I C -0.464 175.657 176.117 0.006 0.000 1.001 143 I CA -0.596 60.708 61.300 0.005 0.000 1.142 143 I CB 1.103 39.107 38.000 0.008 0.000 1.356 143 I HN 0.235 8.445 8.210 -0.000 0.000 0.524 144 K N 2.574 122.977 120.400 0.005 0.000 2.324 144 K HA 0.653 4.973 4.320 -0.000 0.000 0.253 144 K C -1.247 175.356 176.600 0.005 0.000 0.932 144 K CA -0.766 55.524 56.287 0.005 0.000 0.799 144 K CB 1.373 33.874 32.500 0.002 0.000 1.154 144 K HN 0.942 9.192 8.250 -0.000 0.000 0.425 145 K N 3.755 124.160 120.400 0.008 0.000 2.617 145 K HA 0.525 4.845 4.320 -0.000 0.000 0.293 145 K C -1.967 174.638 176.600 0.008 0.000 1.034 145 K CA -1.088 55.204 56.287 0.008 0.000 0.884 145 K CB 1.275 33.786 32.500 0.018 0.000 1.541 145 K HN 0.553 8.803 8.250 -0.000 0.000 0.409 146 L N -0.100 121.125 121.223 0.004 0.000 2.469 146 L HA 0.776 5.115 4.340 -0.000 0.000 0.256 146 L C -1.860 175.009 176.870 -0.002 0.000 1.006 146 L CA -0.922 53.917 54.840 -0.001 0.000 0.832 146 L CB 2.445 44.490 42.059 -0.025 0.000 1.421 146 L HN 0.542 8.772 8.230 -0.000 0.000 0.410 147 V N 3.042 122.949 119.914 -0.011 0.000 2.567 147 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 147 V C -0.320 175.722 176.094 -0.086 0.000 1.047 147 V CA -0.479 61.804 62.300 -0.028 0.000 0.880 147 V CB 1.938 33.759 31.823 -0.002 0.000 1.009 147 V HN 0.560 8.750 8.190 -0.000 0.000 0.429 148 V N 5.223 125.069 119.914 -0.113 0.000 2.509 148 V HA 0.480 4.600 4.120 -0.000 0.000 0.284 148 V C 0.155 176.109 176.094 -0.233 0.000 1.047 148 V CA -0.753 61.445 62.300 -0.170 0.000 0.952 148 V CB 1.685 33.428 31.823 -0.134 0.000 0.988 148 V HN 0.659 8.849 8.190 -0.000 0.000 0.469 149 K N 3.924 124.078 120.400 -0.410 0.000 2.316 149 K HA 0.533 4.853 4.320 -0.000 0.000 0.267 149 K C -0.837 175.697 176.600 -0.110 0.000 1.025 149 K CA -0.335 55.697 56.287 -0.424 0.000 0.896 149 K CB 1.882 33.730 32.500 -1.088 0.000 1.124 149 K HN 0.587 8.837 8.250 -0.000 0.000 0.451 150 V N 2.077 122.066 119.914 0.125 0.000 2.487 150 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 150 V C -2.754 173.408 176.094 0.113 0.000 1.028 150 V CA -2.712 59.668 62.300 0.133 0.000 0.860 150 V CB 1.918 33.757 31.823 0.026 0.000 0.991 150 V HN 0.409 8.599 8.190 -0.000 0.000 0.427 151 P HA 0.028 4.448 4.420 -0.000 0.000 0.260 151 P C 0.914 178.150 177.300 -0.108 0.000 1.185 151 P CA 0.474 63.359 63.100 -0.358 0.000 0.763 151 P CB 1.240 32.764 31.700 -0.293 0.000 0.776 152 V N 5.567 125.444 119.914 -0.061 0.000 2.469 152 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 152 V C 2.216 178.328 176.094 0.030 0.000 1.064 152 V CA 2.163 64.498 62.300 0.058 0.000 1.066 152 V CB -0.867 31.025 31.823 0.115 0.000 0.667 152 V HN 0.639 8.829 8.190 -0.000 0.000 0.461 153 K N -0.173 120.217 120.400 -0.017 0.000 2.160 153 K HA -0.212 4.107 4.320 -0.000 0.000 0.206 153 K C 1.876 178.476 176.600 0.001 0.000 1.047 153 K CA 2.229 58.510 56.287 -0.010 0.000 0.930 153 K CB -0.483 31.999 32.500 -0.029 0.000 0.720 153 K HN 0.554 8.804 8.250 -0.000 0.000 0.450 154 L N 1.077 122.301 121.223 0.002 0.000 2.552 154 L HA 0.042 4.382 4.340 -0.000 0.000 0.227 154 L C 1.225 178.113 176.870 0.031 0.000 1.146 154 L CA -0.159 54.688 54.840 0.012 0.000 0.858 154 L CB -0.066 41.998 42.059 0.009 0.000 0.969 154 L HN 0.168 8.398 8.230 -0.000 0.000 0.451 155 I N 0.000 120.599 120.570 0.048 0.000 2.984 155 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 155 I CA 0.000 61.336 61.300 0.060 0.000 1.566 155 I CB 0.000 38.062 38.000 0.104 0.000 1.214 155 I HN 0.000 8.210 8.210 -0.000 0.000 0.494