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 2ayk_1_A DATA FIRST_RESID 7 DATA SEQUENCE PRWEQTHLTY RIENYTPDLP RADVDHAIEK AFQLWSNVTP LTFTKVSEGQ DATA SEQUENCE ADIMISFVRG DHRDNSPFDG PGGNLAHAFQ PGPGIGGDAH FDEDERWTNN DATA SEQUENCE FREYNLHRVA AHELGHSLGL SHSTDIGALM YPSYTFSGDV QLAQDDIDGI DATA SEQUENCE QAIYGRS 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 7 P HA 0.000 4.340 4.420 -0.133 0.000 0.216 7 P C 0.000 177.188 177.300 -0.187 0.000 1.155 7 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 7 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 8 R N -0.242 120.142 120.500 -0.194 0.000 2.764 8 R HA 0.219 4.411 4.340 -0.246 0.000 0.270 8 R C -0.753 175.453 176.300 -0.157 0.000 1.014 8 R CA -0.550 55.445 56.100 -0.175 0.000 0.904 8 R CB 2.188 32.449 30.300 -0.064 0.000 1.236 8 R HN -0.101 8.071 8.270 -0.163 0.000 0.466 9 W N 1.170 122.540 121.300 0.117 0.000 2.308 9 W HA -0.094 4.615 4.660 0.082 0.000 0.324 9 W C 0.491 177.088 176.519 0.129 0.000 1.387 9 W CA 0.151 57.566 57.345 0.116 0.000 1.250 9 W CB -0.062 29.474 29.460 0.126 0.000 1.257 9 W HN 0.478 8.749 8.180 0.151 0.000 0.554 10 E N 1.121 121.490 120.200 0.282 0.000 2.371 10 E HA -0.112 4.340 4.350 0.171 0.000 0.194 10 E C -0.128 176.599 176.600 0.212 0.000 1.012 10 E CA 0.450 56.966 56.400 0.193 0.000 0.860 10 E CB 0.250 30.019 29.700 0.115 0.000 0.811 10 E HN 0.298 8.815 8.360 0.261 0.000 0.502 11 Q N -1.774 118.173 119.800 0.245 0.000 2.260 11 Q HA 0.087 4.509 4.340 0.136 0.000 0.242 11 Q C -0.013 176.088 176.000 0.169 0.000 0.932 11 Q CA -0.101 55.805 55.803 0.172 0.000 0.891 11 Q CB 1.284 30.100 28.738 0.131 0.000 1.222 11 Q HN -0.391 8.034 8.270 0.326 0.040 0.453 12 T N -5.016 109.647 114.554 0.183 0.000 3.107 12 T HA -0.007 4.351 4.350 0.014 0.000 0.249 12 T C -1.080 173.626 174.700 0.010 0.000 1.096 12 T CA 0.006 62.185 62.100 0.132 0.000 1.012 12 T CB 0.428 69.423 68.868 0.212 0.000 0.977 12 T HN 0.111 8.465 8.240 0.190 0.000 0.527 13 H N -0.363 118.590 119.070 -0.194 0.000 2.637 13 H HA 0.514 4.945 4.556 -0.407 -0.120 0.363 13 H C -0.267 174.860 175.328 -0.336 0.000 1.131 13 H CA -1.164 54.708 56.048 -0.293 0.000 1.183 13 H CB 3.081 32.728 29.762 -0.191 0.000 1.637 13 H HN -0.696 7.655 8.280 0.218 0.060 0.531 14 L N 1.130 122.123 121.223 -0.384 0.000 2.359 14 L HA 0.493 4.823 4.340 -0.267 -0.150 0.256 14 L C -1.127 175.647 176.870 -0.160 0.000 1.026 14 L CA -1.446 53.197 54.840 -0.330 0.000 0.828 14 L CB 4.544 46.336 42.059 -0.446 0.000 1.406 14 L HN 0.807 8.694 8.230 -0.572 0.000 0.413 15 T N -3.671 110.829 114.554 -0.090 0.000 2.901 15 T HA 0.674 5.129 4.350 -0.048 -0.134 0.293 15 T C -1.472 173.247 174.700 0.031 0.000 1.084 15 T CA -2.414 59.652 62.100 -0.057 0.000 1.008 15 T CB 3.335 72.133 68.868 -0.117 0.000 1.170 15 T HN -0.271 8.017 8.240 -0.148 -0.136 0.509 16 Y N -4.410 115.818 120.300 -0.120 0.000 2.571 16 Y HA 0.828 5.546 4.550 -0.019 -0.179 0.341 16 Y C -2.854 173.024 175.900 -0.036 0.000 1.076 16 Y CA -2.155 55.903 58.100 -0.070 0.000 1.029 16 Y CB 3.307 41.695 38.460 -0.120 0.000 1.308 16 Y HN -0.197 7.742 8.280 -0.569 0.000 0.461 17 R N -0.114 120.439 120.500 0.089 0.000 2.604 17 R HA 0.485 4.778 4.340 -0.079 0.000 0.281 17 R C -2.314 174.041 176.300 0.092 0.000 1.020 17 R CA -1.370 54.738 56.100 0.014 0.000 0.899 17 R CB 4.893 35.181 30.300 -0.019 0.000 1.205 17 R HN -0.097 8.289 8.270 0.194 0.000 0.450 18 I N 6.002 126.603 120.570 0.050 0.000 2.331 18 I HA 0.210 4.546 4.170 -0.009 -0.170 0.292 18 I C -0.015 176.054 176.117 -0.080 0.000 0.998 18 I CA -0.284 60.985 61.300 -0.051 0.000 1.267 18 I CB 0.701 38.556 38.000 -0.241 0.000 1.386 18 I HN 0.539 8.776 8.210 0.045 0.000 0.476 19 E N 8.558 128.733 120.200 -0.041 0.000 2.072 19 E HA -0.288 4.065 4.350 0.005 0.000 0.191 19 E C -0.143 176.437 176.600 -0.034 0.000 0.985 19 E CA 2.498 58.892 56.400 -0.010 0.000 0.801 19 E CB 0.871 30.585 29.700 0.025 0.000 0.750 19 E HN 0.616 8.964 8.360 -0.020 0.000 0.452 20 N N -5.687 112.958 118.700 -0.091 0.000 3.127 20 N HA -0.041 4.666 4.740 -0.055 0.000 0.239 20 N C -2.036 173.310 175.510 -0.273 0.000 1.407 20 N CA -0.642 52.352 53.050 -0.094 0.000 0.891 20 N CB 0.407 38.910 38.487 0.026 0.000 1.447 20 N HN -0.705 7.628 8.380 -0.079 0.000 0.507 21 Y N -3.316 116.966 120.300 -0.030 0.000 2.341 21 Y HA 0.094 4.501 4.550 -0.239 0.000 0.337 21 Y C -0.007 175.722 175.900 -0.284 0.000 1.014 21 Y CA -0.851 57.145 58.100 -0.173 0.000 1.111 21 Y CB 1.626 40.020 38.460 -0.110 0.000 1.194 21 Y HN 0.086 8.486 8.280 0.199 0.000 0.462 22 T N 5.438 119.715 114.554 -0.463 0.000 2.901 22 T HA 0.301 4.512 4.350 -0.232 0.000 0.301 22 T C -0.629 173.975 174.700 -0.160 0.000 1.012 22 T CA -2.736 59.147 62.100 -0.363 0.000 1.135 22 T CB 0.843 69.355 68.868 -0.593 0.000 0.936 22 T HN 0.370 8.092 8.240 -0.862 0.000 0.539 23 P HA 0.041 4.438 4.420 -0.040 0.000 0.236 23 P C -0.645 176.630 177.300 -0.043 0.000 1.172 23 P CA 0.629 63.701 63.100 -0.047 0.000 0.759 23 P CB -0.197 31.485 31.700 -0.030 0.000 0.843 24 D N -0.280 120.092 120.400 -0.047 0.000 2.144 24 D HA -0.184 4.450 4.640 -0.010 0.000 0.199 24 D C 0.225 176.521 176.300 -0.006 0.000 0.984 24 D CA 2.262 56.257 54.000 -0.008 0.000 0.834 24 D CB 0.610 41.442 40.800 0.053 0.000 0.955 24 D HN -0.549 7.667 8.370 -0.080 0.106 0.465 25 L N -3.531 117.678 121.223 -0.024 0.000 2.424 25 L HA 0.346 4.675 4.340 -0.018 0.000 0.258 25 L C -3.058 173.788 176.870 -0.041 0.000 0.995 25 L CA -2.677 52.152 54.840 -0.019 0.000 0.821 25 L CB 2.827 44.890 42.059 0.006 0.000 1.383 25 L HN -0.917 7.281 8.230 -0.054 0.000 0.410 26 P HA 0.109 4.471 4.420 -0.096 0.000 0.269 26 P C 0.009 177.232 177.300 -0.127 0.000 1.209 26 P CA -0.765 62.282 63.100 -0.088 0.000 0.776 26 P CB 0.728 32.380 31.700 -0.081 0.000 0.876 27 R N 3.188 123.521 120.500 -0.278 0.000 2.096 27 R HA -0.385 3.758 4.340 -0.328 0.000 0.235 27 R C 1.666 177.785 176.300 -0.301 0.000 1.127 27 R CA 3.408 59.160 56.100 -0.580 0.000 0.968 27 R CB -0.950 28.436 30.300 -1.522 0.000 0.861 27 R HN 0.488 8.587 8.270 -0.285 0.000 0.440 28 A N -2.041 120.651 122.820 -0.214 0.000 1.940 28 A HA -0.222 4.042 4.320 -0.095 0.000 0.219 28 A C 1.633 179.199 177.584 -0.029 0.000 1.176 28 A CA 2.959 54.934 52.037 -0.104 0.000 0.631 28 A CB -0.768 18.176 19.000 -0.093 0.000 0.814 28 A HN 0.343 8.343 8.150 -0.226 0.015 0.446 29 D N -1.599 118.784 120.400 -0.028 0.000 2.213 29 D HA -0.093 4.567 4.640 0.034 0.000 0.205 29 D C 2.095 178.440 176.300 0.074 0.000 0.961 29 D CA 2.676 56.690 54.000 0.024 0.000 0.853 29 D CB -0.158 40.642 40.800 0.000 0.000 0.967 29 D HN -0.639 7.585 8.370 -0.061 0.110 0.496 30 V N 1.570 121.524 119.914 0.066 0.000 2.283 30 V HA -0.444 3.721 4.120 0.075 0.000 0.243 30 V C 1.498 177.687 176.094 0.159 0.000 1.039 30 V CA 4.475 66.843 62.300 0.114 0.000 1.016 30 V CB -0.052 31.887 31.823 0.194 0.000 0.650 30 V HN -0.363 7.748 8.190 0.023 0.094 0.449 31 D N -0.885 119.638 120.400 0.205 0.000 2.133 31 D HA -0.350 4.455 4.640 0.275 0.000 0.195 31 D C 1.866 178.264 176.300 0.164 0.000 0.997 31 D CA 3.959 58.094 54.000 0.224 0.000 0.840 31 D CB -0.379 40.539 40.800 0.197 0.000 0.947 31 D HN 0.338 8.698 8.370 0.163 0.108 0.452 32 H N 0.714 119.814 119.070 0.050 0.000 2.290 32 H HA -0.345 4.227 4.556 0.027 0.000 0.298 32 H C 1.642 176.959 175.328 -0.018 0.000 1.087 32 H CA 3.475 59.531 56.048 0.013 0.000 1.291 32 H CB -0.104 29.648 29.762 -0.017 0.000 1.369 32 H HN -0.776 7.631 8.280 0.213 0.001 0.492 33 A N -0.779 122.008 122.820 -0.055 0.000 1.892 33 A HA -0.345 3.761 4.320 -0.356 0.000 0.218 33 A C 2.427 179.968 177.584 -0.071 0.000 1.188 33 A CA 3.167 55.121 52.037 -0.137 0.000 0.631 33 A CB -0.765 18.253 19.000 0.030 0.000 0.822 33 A HN -0.393 7.818 8.150 0.102 0.000 0.447 34 I N -1.886 118.682 120.570 -0.004 0.000 2.202 34 I HA -0.472 3.671 4.170 -0.044 0.000 0.242 34 I C 1.807 177.938 176.117 0.024 0.000 1.091 34 I CA 2.670 63.969 61.300 -0.002 0.000 1.368 34 I CB -1.483 36.548 38.000 0.051 0.000 1.058 34 I HN 0.250 8.480 8.210 0.032 0.000 0.410 35 E N 0.943 121.170 120.200 0.046 0.000 2.110 35 E HA -0.486 3.983 4.350 0.197 0.000 0.193 35 E C 2.233 178.816 176.600 -0.027 0.000 0.988 35 E CA 3.590 60.042 56.400 0.085 0.000 0.804 35 E CB -0.210 29.546 29.700 0.093 0.000 0.745 35 E HN 0.580 8.851 8.360 0.049 0.118 0.458 36 K N -0.506 119.745 120.400 -0.249 0.000 2.057 36 K HA -0.279 3.890 4.320 -0.251 0.000 0.207 36 K C 2.036 178.553 176.600 -0.138 0.000 1.049 36 K CA 3.241 59.328 56.287 -0.332 0.000 0.931 36 K CB -0.067 32.006 32.500 -0.711 0.000 0.714 36 K HN 0.397 8.313 8.250 -0.352 0.123 0.440 37 A N -0.526 122.286 122.820 -0.015 0.000 1.873 37 A HA -0.229 4.185 4.320 0.156 0.000 0.215 37 A C 2.168 179.672 177.584 -0.132 0.000 1.186 37 A CA 3.121 55.180 52.037 0.036 0.000 0.616 37 A CB -0.695 18.267 19.000 -0.064 0.000 0.823 37 A HN -0.543 7.481 8.150 -0.057 0.092 0.442 38 F N -1.913 117.964 119.950 -0.121 0.000 2.126 38 F HA -0.440 3.905 4.527 -0.304 0.000 0.299 38 F C 2.224 178.004 175.800 -0.032 0.000 1.096 38 F CA 4.362 62.213 58.000 -0.248 0.000 1.255 38 F CB -0.381 38.338 39.000 -0.468 0.000 0.997 38 F HN -0.310 7.908 8.300 -0.137 0.000 0.479 39 Q N -0.778 119.117 119.800 0.159 0.000 2.084 39 Q HA -0.365 4.085 4.340 0.184 0.000 0.202 39 Q C 2.584 178.613 176.000 0.049 0.000 0.978 39 Q CA 3.388 59.262 55.803 0.118 0.000 0.844 39 Q CB -0.037 28.735 28.738 0.057 0.000 0.898 39 Q HN 0.173 8.517 8.270 0.123 0.000 0.426 40 L N -1.138 120.045 121.223 -0.067 0.000 2.079 40 L HA -0.402 3.858 4.340 -0.133 0.000 0.210 40 L C 2.158 178.903 176.870 -0.207 0.000 1.081 40 L CA 2.902 57.620 54.840 -0.204 0.000 0.752 40 L CB -0.461 41.375 42.059 -0.371 0.000 0.896 40 L HN -0.311 7.792 8.230 -0.079 0.079 0.433 41 W N -3.003 118.299 121.300 0.003 0.000 2.407 41 W HA -0.349 4.324 4.660 0.023 0.000 0.305 41 W C 2.664 179.254 176.519 0.118 0.000 1.196 41 W CA 2.226 59.594 57.345 0.039 0.000 1.311 41 W CB 0.204 29.661 29.460 -0.004 0.000 1.135 41 W HN -0.426 7.626 8.180 -0.064 0.089 0.514 42 S N -0.883 115.072 115.700 0.425 0.000 2.402 42 S HA -0.212 4.528 4.470 0.276 -0.104 0.229 42 S C 2.943 177.639 174.600 0.159 0.000 1.021 42 S CA 2.527 60.908 58.200 0.302 0.000 0.974 42 S CB -0.548 62.851 63.200 0.332 0.000 0.800 42 S HN 0.386 8.959 8.310 0.439 0.000 0.484 43 N N 1.581 120.355 118.700 0.122 0.000 2.430 43 N HA -0.212 4.564 4.740 0.059 0.000 0.186 43 N C 1.183 176.727 175.510 0.058 0.000 1.032 43 N CA 2.587 55.675 53.050 0.063 0.000 0.893 43 N CB 0.126 38.627 38.487 0.023 0.000 0.957 43 N HN 0.712 9.032 8.380 0.131 0.138 0.442 44 V N -9.497 110.468 119.914 0.085 0.000 3.346 44 V HA 0.351 4.508 4.120 0.061 0.000 0.309 44 V C -1.253 174.907 176.094 0.111 0.000 1.457 44 V CA -1.725 60.626 62.300 0.084 0.000 1.069 44 V CB 0.645 32.515 31.823 0.078 0.000 0.944 44 V HN -0.636 7.461 8.190 0.122 0.167 0.449 45 T N -2.067 112.555 114.554 0.113 0.000 2.912 45 T HA 0.469 4.866 4.350 0.079 0.000 0.299 45 T C -2.206 172.497 174.700 0.004 0.000 1.052 45 T CA -3.443 58.702 62.100 0.073 0.000 0.996 45 T CB 1.866 70.784 68.868 0.084 0.000 1.070 45 T HN -0.426 7.735 8.240 0.122 0.152 0.465 46 P HA -0.005 4.386 4.420 -0.049 0.000 0.244 46 P C -1.227 175.951 177.300 -0.203 0.000 1.211 46 P CA 0.319 63.373 63.100 -0.076 0.000 0.760 46 P CB -0.178 31.501 31.700 -0.034 0.000 0.961 47 L N -2.310 118.762 121.223 -0.253 0.000 2.436 47 L HA 0.204 4.420 4.340 -0.550 -0.205 0.265 47 L C 0.612 177.187 176.870 -0.492 0.000 1.168 47 L CA -0.383 54.180 54.840 -0.463 0.000 0.815 47 L CB 0.993 42.758 42.059 -0.489 0.000 1.109 47 L HN -0.706 7.295 8.230 -0.171 0.126 0.462 48 T N -3.181 110.908 114.554 -0.775 0.000 2.876 48 T HA 0.320 4.520 4.350 -0.250 0.000 0.289 48 T C -1.410 172.870 174.700 -0.699 0.000 1.014 48 T CA -1.861 59.915 62.100 -0.540 0.000 0.986 48 T CB 2.621 71.204 68.868 -0.475 0.000 1.021 48 T HN -0.221 7.454 8.240 -0.941 0.000 0.458 49 F N 3.301 123.200 119.950 -0.084 0.000 2.467 49 F HA 0.769 5.463 4.527 -0.128 -0.244 0.336 49 F C 0.372 176.139 175.800 -0.054 0.000 1.123 49 F CA -1.498 56.434 58.000 -0.113 0.000 0.964 49 F CB 3.289 42.113 39.000 -0.293 0.000 1.136 49 F HN 0.265 8.647 8.300 0.137 0.000 0.447 50 T N 5.546 120.125 114.554 0.041 0.000 2.812 50 T HA 0.310 4.653 4.350 -0.012 0.000 0.282 50 T C -1.176 173.314 174.700 -0.350 0.000 0.990 50 T CA -0.600 61.457 62.100 -0.072 0.000 0.960 50 T CB 2.016 70.841 68.868 -0.071 0.000 0.948 50 T HN 0.391 8.632 8.240 0.001 0.000 0.438 51 K N 7.599 127.715 120.400 -0.472 0.000 2.270 51 K HA 0.269 3.797 4.320 -1.609 -0.174 0.276 51 K C -0.339 176.014 176.600 -0.411 0.000 1.023 51 K CA -0.228 55.551 56.287 -0.846 0.000 0.955 51 K CB 1.000 33.171 32.500 -0.548 0.000 0.975 51 K HN 0.300 8.413 8.250 -0.227 0.000 0.471 52 V N 2.260 121.952 119.914 -0.371 0.000 2.656 52 V HA 0.309 4.340 4.120 -0.147 0.000 0.307 52 V C -0.877 175.143 176.094 -0.123 0.000 1.051 52 V CA -2.556 59.633 62.300 -0.186 0.000 0.893 52 V CB 1.876 33.610 31.823 -0.150 0.000 0.999 52 V HN -0.038 7.859 8.190 -0.488 0.000 0.426 53 S N 2.358 118.016 115.700 -0.071 0.000 2.556 53 S HA -0.012 4.444 4.470 -0.023 0.000 0.216 53 S C -0.824 173.764 174.600 -0.020 0.000 0.970 53 S CA 0.351 58.533 58.200 -0.031 0.000 0.912 53 S CB 0.665 63.857 63.200 -0.013 0.000 0.790 53 S HN 0.332 8.602 8.310 -0.067 0.000 0.504 54 E N -2.206 117.976 120.200 -0.030 0.000 2.430 54 E HA 0.069 4.414 4.350 -0.009 0.000 0.279 54 E C -1.490 175.097 176.600 -0.022 0.000 1.003 54 E CA -0.576 55.814 56.400 -0.018 0.000 0.801 54 E CB 3.261 32.953 29.700 -0.013 0.000 1.313 54 E HN -0.545 7.717 8.360 -0.047 0.069 0.459 55 G N 0.768 109.562 108.800 -0.011 0.000 2.796 55 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.571 55 G HA3 -0.211 3.740 3.960 -0.015 0.000 0.571 55 G C -1.610 173.287 174.900 -0.005 0.000 1.370 55 G CA -0.492 44.603 45.100 -0.009 0.000 0.856 55 G HN -0.011 8.276 8.290 -0.005 0.000 0.538 56 Q N -0.848 118.953 119.800 0.002 0.000 2.318 56 Q HA -0.091 4.261 4.340 0.020 0.000 0.222 56 Q C -0.819 175.184 176.000 0.005 0.000 1.003 56 Q CA 0.042 55.854 55.803 0.014 0.000 0.936 56 Q CB 0.981 29.735 28.738 0.028 0.000 1.204 56 Q HN 0.113 8.384 8.270 0.003 0.000 0.524 57 A N -1.040 121.792 122.820 0.021 0.000 2.422 57 A HA 0.206 4.512 4.320 -0.022 0.000 0.302 57 A C -1.439 176.167 177.584 0.037 0.000 1.041 57 A CA -1.336 50.706 52.037 0.009 0.000 0.708 57 A CB 2.631 21.638 19.000 0.011 0.000 1.257 57 A HN 0.114 8.289 8.150 0.041 0.000 0.414 58 D N 1.458 121.850 120.400 -0.013 0.000 2.190 58 D HA -0.271 4.407 4.640 0.062 0.000 0.200 58 D C -0.224 176.097 176.300 0.036 0.000 0.992 58 D CA 3.491 57.458 54.000 -0.056 0.000 0.854 58 D CB 0.784 41.353 40.800 -0.384 0.000 0.936 58 D HN -0.197 8.145 8.370 -0.047 0.000 0.462 59 I N -2.668 117.949 120.570 0.078 0.000 2.439 59 I HA 0.163 4.460 4.170 0.212 0.000 0.283 59 I C -2.054 174.182 176.117 0.198 0.000 1.023 59 I CA -0.988 60.420 61.300 0.180 0.000 1.100 59 I CB 1.660 39.795 38.000 0.225 0.000 1.238 59 I HN -0.666 7.556 8.210 0.063 0.026 0.445 60 M N 6.526 126.240 119.600 0.191 0.000 2.157 60 M HA 0.429 5.121 4.480 0.147 -0.124 0.354 60 M C -1.277 175.136 176.300 0.187 0.000 1.170 60 M CA -1.637 53.764 55.300 0.168 0.000 1.060 60 M CB 0.568 33.258 32.600 0.150 0.000 1.615 60 M HN -0.198 8.343 8.290 0.203 -0.129 0.460 61 I N 5.456 126.114 120.570 0.147 0.000 2.404 61 I HA 0.486 4.903 4.170 0.161 -0.150 0.293 61 I C -1.078 175.032 176.117 -0.012 0.000 0.992 61 I CA -0.804 60.550 61.300 0.090 0.000 1.149 61 I CB 1.676 39.701 38.000 0.042 0.000 1.315 61 I HN 0.655 8.947 8.210 0.136 0.000 0.446 62 S N 5.092 120.750 115.700 -0.069 0.000 2.607 62 S HA 0.422 4.884 4.470 -0.013 0.000 0.273 62 S C -2.025 172.391 174.600 -0.307 0.000 1.148 62 S CA -1.135 57.007 58.200 -0.096 0.000 0.833 62 S CB 2.881 66.072 63.200 -0.015 0.000 1.130 62 S HN 0.162 8.481 8.310 0.014 0.000 0.470 63 F N 0.121 120.052 119.950 -0.031 0.000 2.458 63 F HA 0.318 4.889 4.527 0.072 0.000 0.336 63 F C -0.141 175.626 175.800 -0.055 0.000 1.114 63 F CA -0.890 57.106 58.000 -0.008 0.000 0.987 63 F CB 2.542 41.526 39.000 -0.027 0.000 1.130 63 F HN 0.216 8.672 8.300 0.260 0.000 0.458 64 V N -1.643 118.294 119.914 0.038 0.000 3.102 64 V HA 0.525 4.658 4.120 0.022 0.000 0.312 64 V C -1.991 174.098 176.094 -0.009 0.000 1.135 64 V CA -2.934 59.340 62.300 -0.044 0.000 1.022 64 V CB 4.116 35.760 31.823 -0.299 0.000 1.056 64 V HN 0.270 8.477 8.190 0.028 0.000 0.436 65 R N 0.957 121.492 120.500 0.058 0.000 2.807 65 R HA 0.233 4.578 4.340 0.008 0.000 0.276 65 R C 0.770 177.194 176.300 0.207 0.000 0.979 65 R CA -1.418 54.731 56.100 0.081 0.000 0.928 65 R CB 3.499 33.839 30.300 0.067 0.000 1.191 65 R HN 0.003 8.326 8.270 0.089 0.000 0.471 66 G N 3.398 112.342 108.800 0.240 0.000 2.578 66 G HA2 -0.437 3.718 3.960 0.324 0.000 0.313 66 G HA3 -0.437 3.650 3.960 0.211 0.000 0.313 66 G C -1.587 173.577 174.900 0.440 0.000 1.324 66 G CA -0.058 45.226 45.100 0.306 0.000 0.955 66 G HN 0.283 8.968 8.290 0.152 -0.303 0.541 67 D N 2.140 122.719 120.400 0.298 0.000 2.390 67 D HA -0.083 4.721 4.640 0.275 0.000 0.249 67 D C -0.337 176.147 176.300 0.306 0.000 1.144 67 D CA 0.680 54.834 54.000 0.256 0.000 0.880 67 D CB 0.371 41.238 40.800 0.111 0.000 1.182 67 D HN 0.168 8.666 8.370 0.212 0.000 0.451 68 H N 1.981 121.148 119.070 0.163 0.000 2.535 68 H HA 0.165 4.792 4.556 0.120 0.000 0.232 68 H C -0.516 174.898 175.328 0.143 0.000 1.405 68 H CA -1.473 54.666 56.048 0.152 0.000 1.224 68 H CB -1.590 28.282 29.762 0.183 0.000 1.763 68 H HN 0.096 8.314 8.280 -0.103 0.000 0.529 69 R N -1.990 118.478 120.500 -0.052 0.000 3.336 69 R HA -0.409 3.909 4.340 -0.037 0.000 0.260 69 R C -1.796 174.426 176.300 -0.131 0.000 1.032 69 R CA 1.310 57.379 56.100 -0.052 0.000 0.693 69 R CB -2.111 28.203 30.300 0.023 0.000 1.134 69 R HN -0.105 8.390 8.270 -0.005 -0.229 0.433 70 D N -1.741 118.504 120.400 -0.259 0.000 2.570 70 D HA 0.154 4.745 4.640 -0.082 0.000 0.244 70 D C -0.948 175.246 176.300 -0.177 0.000 1.178 70 D CA -0.778 53.087 54.000 -0.226 0.000 0.881 70 D CB 2.019 42.559 40.800 -0.434 0.000 1.453 70 D HN -0.507 7.703 8.370 -0.268 0.000 0.447 71 N N -0.190 118.428 118.700 -0.136 0.000 2.322 71 N HA 0.033 4.712 4.740 -0.102 0.000 0.194 71 N C -0.980 174.427 175.510 -0.171 0.000 1.126 71 N CA 0.915 53.891 53.050 -0.123 0.000 0.845 71 N CB 0.036 38.469 38.487 -0.088 0.000 0.976 71 N HN 0.039 8.358 8.380 -0.102 0.000 0.475 72 S N -0.572 114.980 115.700 -0.248 0.000 2.204 72 S HA 0.322 4.657 4.470 -0.224 0.000 0.178 72 S C -2.512 171.902 174.600 -0.311 0.000 1.493 72 S CA -2.224 55.798 58.200 -0.296 0.000 1.266 72 S CB 0.536 63.462 63.200 -0.457 0.000 1.232 72 S HN -0.566 7.490 8.310 -0.271 0.091 0.406 73 P HA -0.047 4.354 4.420 -0.031 0.000 0.269 73 P C -0.993 176.214 177.300 -0.154 0.000 1.209 73 P CA -0.370 62.667 63.100 -0.105 0.000 0.776 73 P CB 0.509 32.204 31.700 -0.008 0.000 0.876 74 F N 0.145 120.200 119.950 0.175 0.000 2.467 74 F HA -0.020 4.569 4.527 0.105 0.000 0.362 74 F C 0.915 176.755 175.800 0.067 0.000 1.090 74 F CA 0.690 58.758 58.000 0.113 0.000 1.202 74 F CB 0.411 39.472 39.000 0.102 0.000 1.113 74 F HN -0.109 8.357 8.300 0.276 0.000 0.541 75 D N 5.843 126.362 120.400 0.199 0.000 2.781 75 D HA 0.059 4.764 4.640 0.108 0.000 0.254 75 D C 0.354 176.714 176.300 0.101 0.000 1.213 75 D CA -1.486 52.584 54.000 0.116 0.000 0.994 75 D CB -0.546 40.294 40.800 0.066 0.000 1.019 75 D HN 0.427 8.915 8.370 0.196 0.000 0.514 76 G N 2.789 111.653 108.800 0.107 0.000 2.782 76 G HA2 -0.327 3.656 3.960 0.038 0.000 0.228 76 G HA3 -0.327 3.656 3.960 0.038 0.000 0.228 76 G C -2.359 172.558 174.900 0.029 0.000 1.372 76 G CA -0.708 44.423 45.100 0.051 0.000 0.862 76 G HN -0.790 7.538 8.290 0.143 0.048 0.547 77 P HA -0.115 4.233 4.420 -0.120 0.000 0.236 77 P C -0.448 176.828 177.300 -0.041 0.000 1.172 77 P CA 0.211 63.270 63.100 -0.067 0.000 0.759 77 P CB 0.021 31.679 31.700 -0.069 0.000 0.843 78 G N -1.147 107.657 108.800 0.006 0.000 2.511 78 G HA2 0.052 4.015 3.960 0.006 0.000 0.316 78 G HA3 0.052 4.026 3.960 0.024 0.000 0.316 78 G C -0.803 174.124 174.900 0.045 0.000 1.210 78 G CA -1.080 44.031 45.100 0.019 0.000 0.969 78 G HN -0.731 7.461 8.290 0.021 0.111 0.492 79 G N -0.675 108.149 108.800 0.040 0.000 2.632 79 G HA2 -0.267 3.714 3.960 0.035 0.000 0.224 79 G HA3 -0.267 3.738 3.960 0.074 0.000 0.224 79 G C -1.219 173.721 174.900 0.066 0.000 1.341 79 G CA -0.544 44.589 45.100 0.055 0.000 0.880 79 G HN -0.112 8.195 8.290 0.028 0.000 0.566 80 N N 0.456 119.214 118.700 0.095 0.000 2.482 80 N HA -0.068 4.707 4.740 0.059 0.000 0.260 80 N C 0.445 176.065 175.510 0.184 0.000 1.236 80 N CA -0.262 52.855 53.050 0.111 0.000 0.938 80 N CB 0.478 39.035 38.487 0.117 0.000 1.128 80 N HN -0.003 8.428 8.380 0.085 0.000 0.448 81 L N -2.484 118.800 121.223 0.102 0.000 2.592 81 L HA 0.120 4.617 4.340 -0.004 -0.160 0.227 81 L C -0.116 176.846 176.870 0.153 0.000 1.127 81 L CA 0.092 54.968 54.840 0.059 0.000 0.884 81 L CB 0.021 42.051 42.059 -0.047 0.000 1.065 81 L HN 0.178 8.446 8.230 0.063 0.000 0.457 82 A N -4.502 118.420 122.820 0.171 0.000 2.456 82 A HA 0.127 4.446 4.320 -0.001 0.000 0.294 82 A C -2.136 175.400 177.584 -0.080 0.000 1.057 82 A CA -0.253 51.751 52.037 -0.055 0.000 0.623 82 A CB 1.614 20.388 19.000 -0.377 0.000 1.338 82 A HN -0.672 7.529 8.150 0.187 0.061 0.464 83 H N -5.312 113.688 119.070 -0.116 0.000 2.950 83 H HA 0.239 4.688 4.556 -0.177 0.000 0.307 83 H C -3.240 171.901 175.328 -0.312 0.000 1.403 83 H CA -0.265 55.658 56.048 -0.208 0.000 1.145 83 H CB 2.201 31.817 29.762 -0.245 0.000 1.844 83 H HN 0.062 7.941 8.280 -0.668 0.000 0.515 84 A N -1.918 120.822 122.820 -0.133 0.000 2.593 84 A HA 0.334 4.634 4.320 -0.148 -0.068 0.290 84 A C -2.097 175.257 177.584 -0.383 0.000 1.126 84 A CA -0.746 51.180 52.037 -0.185 0.000 0.695 84 A CB 3.190 22.160 19.000 -0.051 0.000 1.290 84 A HN 0.069 8.114 8.150 -0.174 0.000 0.414 85 F N -1.517 118.404 119.950 -0.049 0.000 2.403 85 F HA 0.179 4.651 4.527 -0.093 0.000 0.326 85 F C 0.645 176.424 175.800 -0.035 0.000 1.081 85 F CA -0.955 57.008 58.000 -0.062 0.000 1.041 85 F CB 1.882 40.849 39.000 -0.056 0.000 1.234 85 F HN -0.137 8.313 8.300 0.250 0.000 0.503 86 Q N 1.279 121.154 119.800 0.126 0.000 2.395 86 Q HA -0.021 4.325 4.340 0.010 0.000 0.271 86 Q C -1.727 174.297 176.000 0.039 0.000 1.026 86 Q CA -0.340 55.484 55.803 0.036 0.000 0.900 86 Q CB -0.326 28.404 28.738 -0.013 0.000 1.266 86 Q HN 0.277 8.634 8.270 0.146 0.000 0.430 87 P HA -0.183 4.306 4.420 0.114 0.000 0.263 87 P C -1.420 175.671 177.300 -0.348 0.000 1.276 87 P CA 0.367 63.377 63.100 -0.151 0.000 0.986 87 P CB -0.817 30.659 31.700 -0.373 0.000 1.105 88 G N 3.824 112.525 108.800 -0.166 0.000 2.660 88 G HA2 0.211 4.003 3.960 -0.280 0.000 0.290 88 G HA3 0.211 4.102 3.960 -0.114 0.000 0.290 88 G C -3.216 171.672 174.900 -0.021 0.000 1.432 88 G CA -1.302 43.703 45.100 -0.158 0.000 0.807 88 G HN -0.659 7.586 8.290 0.006 0.049 0.485 89 P HA -0.044 4.434 4.420 0.096 0.000 0.274 89 P C 0.423 177.733 177.300 0.017 0.000 1.264 89 P CA -0.116 63.007 63.100 0.039 0.000 0.795 89 P CB 0.661 32.372 31.700 0.019 0.000 1.064 90 G N -0.394 108.417 108.800 0.018 0.000 2.561 90 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.289 90 G HA3 -0.293 3.642 3.960 -0.041 0.000 0.289 90 G C -0.087 174.793 174.900 -0.033 0.000 1.169 90 G CA 0.496 45.586 45.100 -0.017 0.000 0.980 90 G HN 0.319 8.631 8.290 0.036 0.000 0.550 91 I N 6.596 127.092 120.570 -0.123 0.000 3.578 91 I HA 0.181 4.464 4.170 -0.111 -0.180 0.295 91 I C 0.541 176.557 176.117 -0.168 0.000 1.280 91 I CA -0.391 60.774 61.300 -0.225 0.000 1.347 91 I CB 0.457 38.141 38.000 -0.528 0.000 1.051 91 I HN 0.243 8.364 8.210 -0.148 0.000 0.460 92 G N -0.823 107.944 108.800 -0.055 0.000 2.414 92 G HA2 -0.257 3.823 3.960 0.151 0.000 0.236 92 G HA3 -0.257 3.831 3.960 0.051 -0.097 0.236 92 G C -0.454 174.566 174.900 0.201 0.000 1.293 92 G CA 1.080 46.230 45.100 0.083 0.000 0.869 92 G HN -0.622 7.573 8.290 -0.065 0.056 0.556 93 G N 4.811 113.779 108.800 0.279 0.000 2.253 93 G HA2 -0.382 3.818 3.960 0.400 0.000 0.251 93 G HA3 -0.382 3.872 3.960 0.489 0.000 0.251 93 G C 0.189 175.272 174.900 0.306 0.000 0.998 93 G CA -0.071 45.255 45.100 0.376 0.000 0.621 93 G HN -0.416 8.037 8.290 0.271 0.000 0.524 94 D N 3.151 123.723 120.400 0.287 0.000 2.368 94 D HA -0.015 4.921 4.640 0.264 -0.138 0.240 94 D C -1.603 174.868 176.300 0.285 0.000 1.169 94 D CA 1.222 55.396 54.000 0.291 0.000 0.906 94 D CB 0.734 41.704 40.800 0.283 0.000 1.187 94 D HN -0.558 7.862 8.370 0.261 0.107 0.435 95 A N -1.098 121.892 122.820 0.283 0.000 2.375 95 A HA 0.516 4.867 4.320 0.052 0.000 0.295 95 A C -2.385 175.370 177.584 0.285 0.000 1.066 95 A CA -1.092 51.048 52.037 0.171 0.000 0.722 95 A CB 2.857 21.959 19.000 0.170 0.000 1.206 95 A HN 0.162 8.510 8.150 0.329 0.000 0.435 96 H N 3.091 122.110 119.070 -0.086 0.000 2.472 96 H HA 0.785 5.499 4.556 -0.024 -0.173 0.338 96 H C -0.997 174.077 175.328 -0.424 0.000 1.133 96 H CA -2.975 52.986 56.048 -0.144 0.000 1.216 96 H CB 3.258 32.980 29.762 -0.067 0.000 1.497 96 H HN 0.047 8.271 8.280 -0.093 0.000 0.500 97 F N 0.757 120.523 119.950 -0.306 0.000 2.495 97 F HA 0.143 4.565 4.527 -0.174 0.000 0.327 97 F C -1.252 174.477 175.800 -0.119 0.000 1.103 97 F CA -1.121 56.722 58.000 -0.261 0.000 0.949 97 F CB 2.699 41.354 39.000 -0.575 0.000 1.142 97 F HN -0.134 8.169 8.300 0.004 0.000 0.457 98 D N 3.238 123.616 120.400 -0.037 0.000 2.357 98 D HA -0.068 3.924 4.640 -1.080 0.000 0.265 98 D C 0.422 176.755 176.300 0.056 0.000 1.334 98 D CA 0.120 53.800 54.000 -0.532 0.000 0.984 98 D CB -0.099 40.213 40.800 -0.813 0.000 1.077 98 D HN -0.063 8.357 8.370 0.084 0.000 0.514 99 E N 6.672 126.936 120.200 0.106 0.000 2.516 99 E HA -0.206 4.452 4.350 0.513 0.000 0.199 99 E C 0.147 176.751 176.600 0.006 0.000 1.069 99 E CA 0.958 57.502 56.400 0.239 0.000 0.876 99 E CB -0.014 29.817 29.700 0.219 0.000 0.843 99 E HN -0.146 8.203 8.360 -0.018 0.000 0.530 100 D N -1.459 118.865 120.400 -0.127 0.000 2.277 100 D HA -0.018 4.572 4.640 -0.084 0.000 0.208 100 D C 0.442 176.615 176.300 -0.213 0.000 0.962 100 D CA 1.720 55.636 54.000 -0.140 0.000 0.865 100 D CB 0.482 41.199 40.800 -0.138 0.000 0.939 100 D HN -0.390 8.069 8.370 -0.216 -0.219 0.510 101 E N -1.416 118.570 120.200 -0.357 0.000 2.312 101 E HA 0.102 4.231 4.350 -0.367 0.000 0.259 101 E C -1.465 174.781 176.600 -0.590 0.000 1.122 101 E CA -0.869 55.214 56.400 -0.528 0.000 0.922 101 E CB 1.318 30.513 29.700 -0.841 0.000 1.109 101 E HN -0.858 7.255 8.360 -0.355 0.035 0.442 102 R N 1.753 121.966 120.500 -0.478 0.000 2.202 102 R HA 0.050 4.253 4.340 -0.228 0.000 0.334 102 R C -0.789 175.310 176.300 -0.334 0.000 1.036 102 R CA -0.282 55.635 56.100 -0.305 0.000 0.878 102 R CB 0.363 30.576 30.300 -0.145 0.000 1.067 102 R HN 0.305 8.336 8.270 -0.398 0.000 0.457 103 W N 6.045 127.352 121.300 0.012 0.000 2.365 103 W HA 0.035 4.739 4.660 0.073 0.000 0.316 103 W C -0.468 176.059 176.519 0.013 0.000 1.164 103 W CA -0.699 56.669 57.345 0.037 0.000 1.204 103 W CB 0.968 30.451 29.460 0.039 0.000 1.213 103 W HN 0.246 8.426 8.180 -0.000 0.000 0.539 104 T N -2.459 112.267 114.554 0.288 0.000 2.888 104 T HA 0.358 4.756 4.350 0.080 0.000 0.288 104 T C -0.959 173.805 174.700 0.107 0.000 1.063 104 T CA -2.559 59.609 62.100 0.114 0.000 1.010 104 T CB 2.886 71.761 68.868 0.012 0.000 1.214 104 T HN 0.075 8.551 8.240 0.393 0.000 0.533 105 N N 0.131 118.843 118.700 0.019 0.000 2.275 105 N HA 0.219 5.082 4.740 0.077 -0.076 0.236 105 N C -1.245 174.231 175.510 -0.057 0.000 1.154 105 N CA -0.310 52.751 53.050 0.019 0.000 0.866 105 N CB 0.358 38.853 38.487 0.014 0.000 1.093 105 N HN 0.354 8.718 8.380 -0.027 0.000 0.515 106 N N -1.775 116.829 118.700 -0.160 0.000 3.418 106 N HA 0.041 4.657 4.740 -0.207 0.000 0.316 106 N C -1.361 173.879 175.510 -0.450 0.000 1.601 106 N CA -0.992 51.828 53.050 -0.384 0.000 0.805 106 N CB 1.220 39.273 38.487 -0.725 0.000 1.873 106 N HN -0.803 7.431 8.380 -0.131 0.068 0.615 107 F N -5.944 113.818 119.950 -0.312 0.000 2.772 107 F HA 0.082 4.170 4.527 -0.731 0.000 0.302 107 F C 0.181 175.782 175.800 -0.333 0.000 1.225 107 F CA -0.642 56.986 58.000 -0.620 0.000 1.429 107 F CB -1.077 37.264 39.000 -1.098 0.000 1.104 107 F HN -0.018 7.113 8.300 -1.948 0.000 0.550 108 R N 0.640 120.949 120.500 -0.317 0.000 3.313 108 R HA -0.225 4.030 4.340 -0.142 0.000 0.183 108 R C 0.801 176.968 176.300 -0.221 0.000 0.873 108 R CA 0.380 56.359 56.100 -0.201 0.000 1.253 108 R CB 0.230 30.418 30.300 -0.186 0.000 0.675 108 R HN -0.637 7.349 8.270 -0.422 0.030 0.479 109 E N -1.428 118.615 120.200 -0.262 0.000 2.048 109 E HA -0.277 3.736 4.350 -0.561 0.000 0.202 109 E C 0.014 176.034 176.600 -0.966 0.000 1.021 109 E CA 2.723 58.788 56.400 -0.559 0.000 0.825 109 E CB 0.042 29.512 29.700 -0.384 0.000 0.756 109 E HN 0.117 8.364 8.360 -0.190 0.000 0.454 110 Y N -6.755 113.429 120.300 -0.192 0.000 2.581 110 Y HA 0.102 4.375 4.550 -0.462 0.000 0.345 110 Y C -1.771 174.172 175.900 0.072 0.000 1.036 110 Y CA -1.293 56.678 58.100 -0.215 0.000 1.042 110 Y CB 3.585 41.897 38.460 -0.246 0.000 1.289 110 Y HN -0.743 7.484 8.280 -0.089 0.000 0.471 111 N N 0.211 119.157 118.700 0.411 0.000 2.444 111 N HA 0.245 5.283 4.740 0.265 -0.138 0.262 111 N C 0.347 176.112 175.510 0.425 0.000 0.974 111 N CA -0.867 52.400 53.050 0.362 0.000 0.933 111 N CB 1.542 40.225 38.487 0.326 0.000 1.137 111 N HN -0.053 8.641 8.380 0.524 0.000 0.498 112 L N 6.936 128.381 121.223 0.369 0.000 2.042 112 L HA -0.300 4.105 4.340 0.108 0.000 0.210 112 L C 0.385 177.336 176.870 0.135 0.000 1.076 112 L CA 3.262 58.204 54.840 0.170 0.000 0.749 112 L CB 0.173 42.245 42.059 0.022 0.000 0.893 112 L HN 0.090 8.523 8.230 0.339 0.000 0.432 113 H N -0.826 118.293 119.070 0.081 0.000 2.353 113 H HA -0.486 4.067 4.556 -0.005 0.000 0.300 113 H C 1.873 177.260 175.328 0.098 0.000 1.090 113 H CA 3.950 60.026 56.048 0.046 0.000 1.327 113 H CB 0.286 30.065 29.762 0.028 0.000 1.383 113 H HN -0.050 8.396 8.280 0.278 0.000 0.508 114 R N -1.373 119.168 120.500 0.068 0.000 2.083 114 R HA -0.426 3.858 4.340 -0.093 0.000 0.237 114 R C 2.137 178.498 176.300 0.100 0.000 1.137 114 R CA 3.843 59.975 56.100 0.053 0.000 0.951 114 R CB -0.382 30.070 30.300 0.254 0.000 0.851 114 R HN 0.128 8.453 8.270 0.233 0.085 0.434 115 V N -0.717 119.321 119.914 0.207 0.000 2.427 115 V HA -0.407 3.851 4.120 0.229 0.000 0.248 115 V C 1.491 177.682 176.094 0.161 0.000 1.051 115 V CA 4.051 66.478 62.300 0.212 0.000 1.048 115 V CB -0.277 31.693 31.823 0.244 0.000 0.666 115 V HN -0.571 7.782 8.190 0.271 0.000 0.456 116 A N 0.507 123.396 122.820 0.116 0.000 1.883 116 A HA -0.321 4.181 4.320 0.303 0.000 0.217 116 A C 1.671 179.256 177.584 0.003 0.000 1.186 116 A CA 3.170 55.275 52.037 0.113 0.000 0.624 116 A CB -0.848 18.161 19.000 0.014 0.000 0.822 116 A HN 0.482 8.507 8.150 0.081 0.174 0.444 117 A N -2.192 120.561 122.820 -0.113 0.000 1.908 117 A HA -0.420 3.946 4.320 0.077 0.000 0.218 117 A C 1.375 179.041 177.584 0.136 0.000 1.181 117 A CA 3.180 55.209 52.037 -0.013 0.000 0.627 117 A CB -0.801 18.075 19.000 -0.206 0.000 0.818 117 A HN 0.144 8.140 8.150 -0.256 0.000 0.445 118 H N 0.471 119.565 119.070 0.039 0.000 2.321 118 H HA -0.269 4.322 4.556 0.059 0.000 0.300 118 H C 2.545 177.902 175.328 0.049 0.000 1.087 118 H CA 3.865 59.951 56.048 0.063 0.000 1.319 118 H CB 0.196 30.024 29.762 0.110 0.000 1.379 118 H HN -0.437 7.871 8.280 0.190 0.086 0.501 119 E N -0.770 119.517 120.200 0.145 0.000 2.110 119 E HA -0.373 4.097 4.350 0.200 0.000 0.193 119 E C 2.490 179.071 176.600 -0.032 0.000 0.988 119 E CA 3.027 59.472 56.400 0.076 0.000 0.804 119 E CB 0.022 29.705 29.700 -0.028 0.000 0.745 119 E HN -0.193 8.289 8.360 0.204 0.000 0.458 120 L N -1.258 119.909 121.223 -0.094 0.000 2.083 120 L HA -0.257 3.962 4.340 -0.203 0.000 0.209 120 L C 2.617 179.253 176.870 -0.390 0.000 1.083 120 L CA 2.446 57.136 54.840 -0.250 0.000 0.752 120 L CB -0.299 41.547 42.059 -0.355 0.000 0.899 120 L HN 0.315 8.449 8.230 -0.043 0.070 0.433 121 G N -2.211 106.369 108.800 -0.368 0.000 2.440 121 G HA2 -0.387 3.065 3.960 -0.845 0.000 0.218 121 G HA3 -0.387 3.322 3.960 -0.417 0.000 0.218 121 G C 1.197 175.826 174.900 -0.452 0.000 1.154 121 G CA 2.213 46.996 45.100 -0.528 0.000 0.767 121 G HN 0.216 8.287 8.290 -0.193 0.103 0.552 122 H N 2.822 121.734 119.070 -0.264 0.000 2.389 122 H HA 0.043 4.626 4.556 -0.219 -0.159 0.299 122 H C 3.457 178.719 175.328 -0.111 0.000 1.081 122 H CA 2.683 58.611 56.048 -0.201 0.000 1.345 122 H CB -0.016 29.637 29.762 -0.181 0.000 1.393 122 H HN -0.512 7.451 8.280 -0.372 0.094 0.520 123 S N 0.138 115.864 115.700 0.044 0.000 2.419 123 S HA -0.241 4.342 4.470 0.189 0.000 0.233 123 S C 1.478 176.185 174.600 0.179 0.000 1.016 123 S CA 3.990 62.276 58.200 0.144 0.000 0.974 123 S CB -0.104 63.190 63.200 0.156 0.000 0.786 123 S HN -0.315 7.915 8.310 -0.004 0.078 0.492 124 L N -1.754 119.462 121.223 -0.011 0.000 2.599 124 L HA -0.093 4.376 4.340 0.215 0.000 0.230 124 L C 0.166 177.059 176.870 0.037 0.000 1.141 124 L CA 0.073 54.926 54.840 0.022 0.000 0.877 124 L CB 0.130 42.038 42.059 -0.252 0.000 1.009 124 L HN -0.729 7.261 8.230 -0.156 0.147 0.447 125 G N -2.564 106.232 108.800 -0.006 0.000 2.141 125 G HA2 -0.341 3.606 3.960 -0.022 0.000 0.231 125 G HA3 -0.341 3.611 3.960 -0.014 0.000 0.231 125 G C -0.244 174.618 174.900 -0.062 0.000 0.984 125 G CA -0.184 44.901 45.100 -0.024 0.000 0.660 125 G HN -0.283 7.790 8.290 -0.009 0.212 0.525 126 L N -0.956 120.194 121.223 -0.122 0.000 2.436 126 L HA 0.084 4.371 4.340 -0.088 0.000 0.265 126 L C -0.597 176.165 176.870 -0.181 0.000 1.168 126 L CA 0.199 54.952 54.840 -0.146 0.000 0.815 126 L CB 0.734 42.673 42.059 -0.200 0.000 1.109 126 L HN -0.420 7.672 8.230 -0.159 0.043 0.462 127 S N -0.476 115.139 115.700 -0.141 0.000 2.648 127 S HA 0.254 4.579 4.470 -0.241 0.000 0.305 127 S C -0.666 173.859 174.600 -0.124 0.000 1.094 127 S CA -1.414 56.684 58.200 -0.170 0.000 0.983 127 S CB 1.851 64.998 63.200 -0.088 0.000 1.101 127 S HN -0.140 8.116 8.310 -0.090 0.000 0.514 128 H N 0.282 119.380 119.070 0.046 0.000 2.830 128 H HA -0.062 4.640 4.556 0.045 -0.119 0.382 128 H C -0.415 174.931 175.328 0.029 0.000 1.423 128 H CA 0.888 56.964 56.048 0.047 0.000 1.464 128 H CB 0.644 30.445 29.762 0.065 0.000 1.495 128 H HN 0.221 8.226 8.280 -0.458 0.000 0.617 129 S N -3.047 112.764 115.700 0.186 0.000 2.596 129 S HA 0.227 4.759 4.470 0.103 0.000 0.270 129 S C -0.280 174.390 174.600 0.116 0.000 1.155 129 S CA -1.817 56.460 58.200 0.128 0.000 0.827 129 S CB 0.831 64.112 63.200 0.134 0.000 1.130 129 S HN 0.305 8.730 8.310 0.193 0.000 0.467 130 T N -1.467 113.163 114.554 0.128 0.000 3.122 130 T HA 0.102 4.543 4.350 0.153 0.000 0.250 130 T C -0.846 174.025 174.700 0.286 0.000 1.067 130 T CA -0.458 61.751 62.100 0.182 0.000 0.966 130 T CB -0.393 68.543 68.868 0.114 0.000 1.002 130 T HN 0.126 8.432 8.240 0.109 0.000 0.542 131 D N 2.180 122.727 120.400 0.245 0.000 2.317 131 D HA 0.069 4.776 4.640 0.111 0.000 0.252 131 D C 0.837 177.214 176.300 0.128 0.000 1.174 131 D CA -0.766 53.328 54.000 0.157 0.000 0.866 131 D CB 0.915 41.779 40.800 0.107 0.000 1.127 131 D HN -0.893 7.530 8.370 0.220 0.079 0.467 132 I N 6.378 126.914 120.570 -0.058 0.000 2.286 132 I HA -0.397 3.248 4.170 -0.874 0.000 0.248 132 I C 0.823 176.816 176.117 -0.206 0.000 1.115 132 I CA 2.202 63.282 61.300 -0.366 0.000 1.392 132 I CB 0.298 38.103 38.000 -0.325 0.000 1.065 132 I HN 0.423 8.619 8.210 -0.024 0.000 0.418 133 G N -3.790 104.956 108.800 -0.090 0.000 2.882 133 G HA2 -0.139 3.770 3.960 -0.085 0.000 0.206 133 G HA3 -0.139 3.795 3.960 -0.043 0.000 0.206 133 G C -1.420 173.475 174.900 -0.009 0.000 1.155 133 G CA -0.420 44.645 45.100 -0.058 0.000 0.800 133 G HN -0.422 8.073 8.290 -0.063 -0.243 0.524 134 A N -0.278 122.567 122.820 0.041 0.000 2.290 134 A HA 0.247 4.609 4.320 0.070 0.000 0.310 134 A C 0.058 177.720 177.584 0.129 0.000 1.202 134 A CA -1.397 50.700 52.037 0.101 0.000 0.837 134 A CB 1.411 20.507 19.000 0.160 0.000 1.139 134 A HN -0.464 7.486 8.150 0.041 0.224 0.509 135 L N 3.528 124.817 121.223 0.109 0.000 2.217 135 L HA -0.226 4.168 4.340 0.090 0.000 0.211 135 L C 1.766 178.793 176.870 0.262 0.000 1.107 135 L CA 1.938 56.856 54.840 0.129 0.000 0.783 135 L CB -0.011 42.095 42.059 0.078 0.000 0.919 135 L HN 0.612 8.892 8.230 0.083 0.000 0.442 136 M N -4.314 115.447 119.600 0.268 0.000 2.747 136 M HA -0.115 4.688 4.480 0.538 0.000 0.221 136 M C -0.003 176.523 176.300 0.377 0.000 1.107 136 M CA -1.821 53.690 55.300 0.352 0.000 1.031 136 M CB -2.780 29.920 32.600 0.166 0.000 1.727 136 M HN -0.662 7.722 8.290 0.205 0.030 0.517 137 Y N 3.990 124.387 120.300 0.161 0.000 2.511 137 Y HA -0.086 4.513 4.550 0.081 0.000 0.332 137 Y C -0.927 174.982 175.900 0.016 0.000 1.177 137 Y CA -0.087 58.057 58.100 0.075 0.000 1.422 137 Y CB 0.698 39.174 38.460 0.027 0.000 1.271 137 Y HN -0.859 7.496 8.280 0.369 0.147 0.550 138 P HA -0.161 4.036 4.420 -0.373 0.000 0.215 138 P C -0.992 176.233 177.300 -0.125 0.000 1.153 138 P CA 0.843 63.723 63.100 -0.366 0.000 0.853 138 P CB 0.171 31.598 31.700 -0.455 0.000 0.788 139 S N -1.456 114.257 115.700 0.022 0.000 2.537 139 S HA -0.072 4.489 4.470 0.151 0.000 0.275 139 S C -0.878 173.910 174.600 0.313 0.000 1.272 139 S CA -0.018 58.322 58.200 0.234 0.000 1.050 139 S CB 0.985 64.385 63.200 0.333 0.000 0.961 139 S HN -0.435 7.758 8.310 -0.195 0.000 0.496 140 Y N 5.524 125.923 120.300 0.164 0.000 2.497 140 Y HA -0.132 4.515 4.550 0.161 0.000 0.334 140 Y C -0.316 175.683 175.900 0.165 0.000 1.199 140 Y CA 0.883 59.087 58.100 0.173 0.000 1.425 140 Y CB 0.805 39.394 38.460 0.216 0.000 1.291 140 Y HN -0.046 8.452 8.280 0.363 0.000 0.562 141 T N 6.472 120.701 114.554 -0.542 0.000 3.041 141 T HA -0.008 4.362 4.350 0.032 0.000 0.321 141 T C -2.016 172.529 174.700 -0.258 0.000 1.184 141 T CA -1.004 60.968 62.100 -0.214 0.000 1.050 141 T CB 2.173 70.948 68.868 -0.155 0.000 1.159 141 T HN 0.147 7.714 8.240 -1.122 0.000 0.469 142 F N 6.558 126.429 119.950 -0.132 0.000 2.444 142 F HA 0.167 4.654 4.527 -0.067 0.000 0.360 142 F C -0.760 175.003 175.800 -0.060 0.000 1.106 142 F CA -1.750 56.228 58.000 -0.037 0.000 1.170 142 F CB 0.519 39.582 39.000 0.105 0.000 1.113 142 F HN 0.062 8.500 8.300 0.230 0.000 0.521 143 S N 6.465 122.253 115.700 0.147 0.000 2.474 143 S HA 0.233 4.523 4.470 -0.299 0.000 0.321 143 S C 0.604 175.122 174.600 -0.135 0.000 1.080 143 S CA -1.474 56.642 58.200 -0.140 0.000 1.106 143 S CB 1.447 64.618 63.200 -0.049 0.000 0.984 143 S HN -0.002 8.559 8.310 0.419 0.000 0.464 144 G N 5.169 113.704 108.800 -0.441 0.000 2.870 144 G HA2 -0.524 3.238 3.960 -0.330 0.000 0.237 144 G HA3 -0.524 3.312 3.960 -0.206 0.000 0.237 144 G C -0.496 174.471 174.900 0.111 0.000 1.209 144 G CA 1.475 46.446 45.100 -0.216 0.000 0.769 144 G HN 0.600 8.544 8.290 -0.577 0.000 0.704 145 D N 1.031 121.460 120.400 0.049 0.000 2.193 145 D HA 0.063 4.788 4.640 0.142 0.000 0.249 145 D C -0.727 175.623 176.300 0.083 0.000 1.034 145 D CA -0.287 53.766 54.000 0.088 0.000 0.902 145 D CB 1.754 42.578 40.800 0.040 0.000 1.182 145 D HN -0.217 8.143 8.370 -0.018 0.000 0.436 146 V N 2.993 122.973 119.914 0.109 0.000 2.353 146 V HA -0.019 4.141 4.120 0.066 0.000 0.264 146 V C -0.781 175.328 176.094 0.025 0.000 1.049 146 V CA 0.044 62.399 62.300 0.090 0.000 0.896 146 V CB -0.173 31.763 31.823 0.189 0.000 1.025 146 V HN 0.239 8.504 8.190 0.126 0.000 0.475 147 Q N 4.351 124.137 119.800 -0.024 0.000 2.451 147 Q HA 0.425 4.713 4.340 -0.086 0.000 0.281 147 Q C -0.922 175.009 176.000 -0.116 0.000 1.099 147 Q CA -1.699 54.062 55.803 -0.071 0.000 0.806 147 Q CB 2.793 31.501 28.738 -0.050 0.000 1.419 147 Q HN -0.108 8.150 8.270 -0.021 0.000 0.427 148 L N 0.089 121.210 121.223 -0.170 0.000 2.453 148 L HA 0.051 4.262 4.340 -0.216 0.000 0.261 148 L C -0.463 176.356 176.870 -0.086 0.000 1.179 148 L CA -0.445 54.280 54.840 -0.192 0.000 0.813 148 L CB 0.383 42.276 42.059 -0.278 0.000 1.110 148 L HN -0.020 8.105 8.230 -0.174 0.000 0.466 149 A N -0.850 121.944 122.820 -0.043 0.000 2.294 149 A HA 0.242 4.552 4.320 -0.017 0.000 0.330 149 A C 0.417 178.010 177.584 0.015 0.000 1.133 149 A CA -1.096 50.936 52.037 -0.007 0.000 0.836 149 A CB 2.328 21.336 19.000 0.014 0.000 1.190 149 A HN 0.021 8.148 8.150 -0.038 0.000 0.492 150 Q N 2.525 122.335 119.800 0.017 0.000 2.084 150 Q HA -0.397 3.961 4.340 0.029 0.000 0.202 150 Q C 1.026 177.053 176.000 0.046 0.000 0.978 150 Q CA 4.173 59.993 55.803 0.028 0.000 0.844 150 Q CB -0.128 28.623 28.738 0.021 0.000 0.898 150 Q HN 0.660 8.936 8.270 0.009 0.000 0.426 151 D N -2.453 117.976 120.400 0.047 0.000 2.149 151 D HA -0.296 4.376 4.640 0.053 0.000 0.198 151 D C 1.934 178.282 176.300 0.080 0.000 0.990 151 D CA 3.580 57.616 54.000 0.059 0.000 0.839 151 D CB -0.467 40.370 40.800 0.062 0.000 0.948 151 D HN 0.520 8.908 8.370 0.040 0.005 0.460 152 D N -0.934 119.523 120.400 0.094 0.000 2.137 152 D HA -0.172 4.560 4.640 0.153 0.000 0.202 152 D C 2.223 178.627 176.300 0.173 0.000 0.970 152 D CA 4.296 58.387 54.000 0.152 0.000 0.837 152 D CB 0.144 41.051 40.800 0.177 0.000 0.981 152 D HN -0.915 7.391 8.370 0.076 0.109 0.475 153 I N 0.750 121.392 120.570 0.122 0.000 2.142 153 I HA -0.625 3.648 4.170 0.171 0.000 0.240 153 I C 1.571 177.758 176.117 0.116 0.000 1.078 153 I CA 4.514 65.888 61.300 0.123 0.000 1.343 153 I CB -0.081 37.962 38.000 0.071 0.000 1.046 153 I HN 0.358 8.442 8.210 0.083 0.177 0.405 154 D N -0.447 120.005 120.400 0.086 0.000 2.144 154 D HA -0.235 4.449 4.640 0.073 0.000 0.199 154 D C 2.812 179.160 176.300 0.081 0.000 0.984 154 D CA 3.380 57.425 54.000 0.074 0.000 0.834 154 D CB -0.775 40.057 40.800 0.055 0.000 0.955 154 D HN 0.372 8.680 8.370 0.075 0.107 0.465 155 G N -0.041 108.812 108.800 0.088 0.000 2.433 155 G HA2 -0.276 3.718 3.960 0.057 0.000 0.216 155 G HA3 -0.276 3.730 3.960 0.077 0.000 0.216 155 G C 1.193 176.153 174.900 0.100 0.000 1.186 155 G CA 1.901 47.048 45.100 0.079 0.000 0.779 155 G HN -0.471 7.866 8.290 0.093 0.009 0.543 156 I N 2.327 122.988 120.570 0.151 0.000 2.353 156 I HA -0.385 3.897 4.170 0.187 0.000 0.248 156 I C 1.227 177.482 176.117 0.230 0.000 1.119 156 I CA 1.473 62.895 61.300 0.204 0.000 1.417 156 I CB 0.191 38.346 38.000 0.257 0.000 1.078 156 I HN -0.048 8.264 8.210 0.171 0.000 0.421 157 Q N -0.298 119.609 119.800 0.179 0.000 2.119 157 Q HA -0.342 4.260 4.340 0.195 -0.145 0.201 157 Q C 2.630 178.703 176.000 0.123 0.000 0.972 157 Q CA 2.892 58.791 55.803 0.159 0.000 0.847 157 Q CB 0.057 28.866 28.738 0.117 0.000 0.903 157 Q HN 0.303 8.564 8.270 0.162 0.106 0.433 158 A N -0.901 121.971 122.820 0.087 0.000 1.940 158 A HA -0.209 4.137 4.320 0.042 0.000 0.219 158 A C 1.691 179.283 177.584 0.013 0.000 1.176 158 A CA 2.659 54.723 52.037 0.045 0.000 0.631 158 A CB -0.768 18.251 19.000 0.032 0.000 0.814 158 A HN 0.028 8.119 8.150 0.090 0.113 0.446 159 I N -2.374 118.198 120.570 0.004 0.000 2.163 159 I HA -0.359 3.719 4.170 -0.153 0.000 0.240 159 I C 1.357 177.317 176.117 -0.263 0.000 1.081 159 I CA 3.145 64.357 61.300 -0.146 0.000 1.353 159 I CB 0.330 38.231 38.000 -0.164 0.000 1.054 159 I HN -0.679 7.477 8.210 0.054 0.086 0.407 160 Y N -3.918 116.408 120.300 0.044 0.000 2.333 160 Y HA -0.047 4.528 4.550 0.042 0.000 0.287 160 Y C 0.212 176.137 175.900 0.041 0.000 1.149 160 Y CA 1.329 59.456 58.100 0.045 0.000 1.193 160 Y CB 2.101 40.593 38.460 0.053 0.000 1.175 160 Y HN -0.407 8.017 8.280 0.241 0.000 0.518 161 G N -4.128 104.807 108.800 0.225 0.000 2.362 161 G HA2 -0.141 3.936 3.960 0.101 0.000 0.288 161 G HA3 -0.141 3.891 3.960 0.119 0.000 0.288 161 G C -2.510 172.462 174.900 0.121 0.000 1.305 161 G CA -0.697 44.483 45.100 0.133 0.000 0.910 161 G HN -0.809 7.603 8.290 0.275 0.043 0.518 162 R N -0.778 119.774 120.500 0.087 0.000 2.560 162 R HA 0.142 4.530 4.340 0.080 0.000 0.270 162 R C 0.168 176.507 176.300 0.065 0.000 1.074 162 R CA -0.020 56.124 56.100 0.073 0.000 1.140 162 R CB 0.714 31.047 30.300 0.056 0.000 1.073 162 R HN 0.268 8.583 8.270 0.076 0.000 0.527 163 S N 0.000 115.734 115.700 0.056 0.000 2.498 163 S HA 0.000 4.493 4.470 0.039 0.000 0.327 163 S CA 0.000 58.225 58.200 0.043 0.000 1.107 163 S CB 0.000 63.224 63.200 0.040 0.000 0.593 163 S HN 0.000 8.345 8.310 0.058 0.000 0.517