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 1xsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMALRA CGLIIFRRCL IPKVDNNAIE FLLLQASDGI HHWTPPKGHV DATA SEQUENCE EPGEDDLETA LRATQEEAGI EAGQLTIIEG FKRELNYVAR NKPKTVIYWL DATA SEQUENCE AEVKDYDVEI RLSHEHQAYR WLGLEEACQL AQFKEMKAAL QEGHQFLCSI DATA SEQUENCE EAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 P HA 0.190 4.607 4.420 -0.006 0.000 0.275 2 P C -0.145 177.151 177.300 -0.006 0.000 1.227 2 P CA -0.543 62.554 63.100 -0.006 0.000 0.781 2 P CB 1.329 33.026 31.700 -0.006 0.000 0.906 3 L N 1.180 122.399 121.223 -0.006 0.000 2.552 3 L HA 0.020 4.357 4.340 -0.005 0.000 0.227 3 L C 1.150 178.016 176.870 -0.007 0.000 1.146 3 L CA -0.112 54.724 54.840 -0.006 0.000 0.858 3 L CB -0.517 41.538 42.059 -0.006 0.000 0.969 3 L HN 0.047 8.274 8.230 -0.007 0.000 0.451 4 G N -1.324 107.471 108.800 -0.008 0.000 2.160 4 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.244 4 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.244 4 G C 0.045 174.938 174.900 -0.011 0.000 1.022 4 G CA 0.021 45.115 45.100 -0.009 0.000 0.741 4 G HN -0.289 7.935 8.290 -0.008 0.062 0.508 5 S N -1.606 114.087 115.700 -0.011 0.000 2.603 5 S HA -0.043 4.420 4.470 -0.012 0.000 0.220 5 S C 0.285 174.876 174.600 -0.015 0.000 0.967 5 S CA 0.142 58.334 58.200 -0.012 0.000 0.920 5 S CB 0.129 63.322 63.200 -0.011 0.000 0.773 5 S HN -0.103 8.182 8.310 -0.010 0.019 0.529 6 M N 1.222 120.813 119.600 -0.015 0.000 2.226 6 M HA -0.267 4.203 4.480 -0.016 0.000 0.352 6 M C -0.708 175.579 176.300 -0.022 0.000 1.226 6 M CA 1.917 57.207 55.300 -0.017 0.000 0.943 6 M CB 0.190 32.781 32.600 -0.015 0.000 1.805 6 M HN -0.653 7.532 8.290 -0.013 0.097 0.465 7 A N 0.986 123.792 122.820 -0.024 0.000 2.441 7 A HA -0.296 4.082 4.320 -0.035 -0.079 0.686 7 A C -1.808 175.757 177.584 -0.031 0.000 0.143 7 A CA 0.366 52.382 52.037 -0.034 0.000 0.029 7 A CB -0.222 18.751 19.000 -0.046 0.000 3.973 7 A HN 0.056 8.193 8.150 -0.021 0.000 0.548 8 L N -1.137 120.066 121.223 -0.033 0.000 2.309 8 L HA 0.272 4.610 4.340 -0.004 0.000 0.282 8 L C 0.229 177.092 176.870 -0.011 0.000 1.036 8 L CA -0.879 53.957 54.840 -0.006 0.000 0.806 8 L CB 1.139 43.213 42.059 0.026 0.000 1.220 8 L HN 0.246 8.447 8.230 -0.048 0.000 0.429 9 R N 1.958 122.465 120.500 0.012 0.000 2.357 9 R HA 0.054 4.367 4.340 -0.044 0.000 0.296 9 R C -1.124 175.178 176.300 0.002 0.000 1.052 9 R CA 0.021 56.116 56.100 -0.009 0.000 0.988 9 R CB 1.188 31.490 30.300 0.003 0.000 1.025 9 R HN 0.482 8.767 8.270 0.025 0.000 0.469 10 A N 5.674 128.449 122.820 -0.075 0.000 2.556 10 A HA 0.431 4.762 4.320 -0.115 -0.079 0.294 10 A C -2.321 175.167 177.584 -0.160 0.000 1.091 10 A CA -0.883 51.068 52.037 -0.144 0.000 0.704 10 A CB 4.119 22.977 19.000 -0.237 0.000 1.300 10 A HN 0.364 8.453 8.150 -0.103 0.000 0.406 11 C N -0.605 118.610 119.300 -0.142 0.000 2.607 11 C HA 0.536 5.021 4.460 -0.172 -0.128 0.350 11 C C -0.340 174.609 174.990 -0.069 0.000 1.101 11 C CA -1.183 57.789 59.018 -0.078 0.000 1.282 11 C CB 3.052 30.855 27.740 0.105 0.000 1.825 11 C HN 0.025 8.162 8.230 -0.155 0.000 0.460 12 G N 3.025 111.744 108.800 -0.134 0.000 2.788 12 G HA2 0.721 4.863 3.960 0.102 0.000 0.293 12 G HA3 0.721 4.799 3.960 0.196 0.000 0.293 12 G C -2.781 172.320 174.900 0.335 0.000 1.305 12 G CA -1.804 43.359 45.100 0.105 0.000 1.005 12 G HN 0.260 8.328 8.290 -0.369 0.000 0.496 13 L N -0.859 120.583 121.223 0.365 0.000 2.372 13 L HA 0.330 4.946 4.340 0.460 0.000 0.274 13 L C -1.001 176.049 176.870 0.301 0.000 0.988 13 L CA -1.061 53.995 54.840 0.361 0.000 0.833 13 L CB 3.182 45.377 42.059 0.226 0.000 1.236 13 L HN -0.424 7.981 8.230 0.291 0.000 0.410 14 I N 5.857 126.613 120.570 0.310 0.000 2.311 14 I HA 0.010 4.210 4.170 0.050 0.000 0.297 14 I C -1.246 175.066 176.117 0.325 0.000 1.131 14 I CA 0.025 61.418 61.300 0.156 0.000 1.289 14 I CB -0.210 37.789 38.000 -0.002 0.000 1.446 14 I HN 0.103 8.560 8.210 0.413 0.000 0.524 15 I N 7.425 128.175 120.570 0.300 0.000 2.428 15 I HA 0.207 4.613 4.170 0.272 -0.073 0.289 15 I C -0.771 175.653 176.117 0.512 0.000 1.019 15 I CA -0.270 61.218 61.300 0.314 0.000 1.351 15 I CB 1.108 39.219 38.000 0.185 0.000 1.412 15 I HN -0.185 8.145 8.210 0.201 0.000 0.513 16 F N 4.055 124.162 119.950 0.263 0.000 2.562 16 F HA 0.934 5.688 4.527 -0.017 -0.237 0.319 16 F C -1.699 174.100 175.800 -0.002 0.000 1.154 16 F CA -2.922 55.105 58.000 0.046 0.000 0.931 16 F CB 3.164 42.117 39.000 -0.079 0.000 1.198 16 F HN 1.339 9.377 8.300 -0.201 0.142 0.444 17 R N 4.046 124.502 120.500 -0.073 0.000 2.210 17 R HA 0.178 4.324 4.340 -0.323 0.000 0.338 17 R C -0.696 175.575 176.300 -0.049 0.000 1.062 17 R CA -0.886 55.089 56.100 -0.208 0.000 0.902 17 R CB 1.293 31.362 30.300 -0.386 0.000 1.050 17 R HN 0.839 9.037 8.270 0.077 0.118 0.461 18 R N 5.637 126.130 120.500 -0.012 0.000 2.410 18 R HA -0.032 4.371 4.340 0.105 0.000 0.288 18 R C -0.371 175.938 176.300 0.015 0.000 1.051 18 R CA 0.146 56.295 56.100 0.083 0.000 1.021 18 R CB 1.152 31.552 30.300 0.168 0.000 1.032 18 R HN -0.290 8.064 8.270 -0.130 -0.161 0.481 19 C N 4.224 123.529 119.300 0.008 0.000 2.398 19 C HA 0.037 4.469 4.460 -0.047 0.000 0.364 19 C C 1.283 176.257 174.990 -0.026 0.000 1.219 19 C CA -0.725 58.277 59.018 -0.026 0.000 2.312 19 C CB 2.186 29.907 27.740 -0.031 0.000 2.428 19 C HN -0.052 8.190 8.230 0.020 0.000 0.564 20 L N 2.413 123.609 121.223 -0.045 0.000 2.042 20 L HA -0.118 4.207 4.340 -0.025 0.000 0.210 20 L C -0.206 176.649 176.870 -0.026 0.000 1.076 20 L CA 1.436 56.255 54.840 -0.035 0.000 0.749 20 L CB -0.092 41.938 42.059 -0.048 0.000 0.893 20 L HN 0.196 8.385 8.230 -0.068 0.000 0.432 21 I N -10.296 110.256 120.570 -0.030 0.000 2.994 21 I HA 0.359 4.520 4.170 -0.015 0.000 0.306 21 I C -2.662 173.445 176.117 -0.016 0.000 1.195 21 I CA -3.988 57.300 61.300 -0.020 0.000 1.001 21 I CB 0.578 38.564 38.000 -0.023 0.000 1.244 21 I HN -0.832 7.347 8.210 -0.040 0.006 0.437 22 P HA 0.091 4.516 4.420 0.008 0.000 0.269 22 P C -1.645 175.653 177.300 -0.004 0.000 1.215 22 P CA -0.124 62.977 63.100 0.002 0.000 0.780 22 P CB 0.818 32.523 31.700 0.007 0.000 0.898 23 K N 1.084 121.485 120.400 0.002 0.000 2.639 23 K HA 0.023 4.337 4.320 -0.009 0.000 0.242 23 K C -0.491 176.111 176.600 0.003 0.000 1.386 23 K CA 0.661 56.946 56.287 -0.004 0.000 0.780 23 K CB 0.718 33.213 32.500 -0.008 0.000 1.790 23 K HN 0.426 8.683 8.250 0.011 0.000 0.369 24 V N -0.873 119.047 119.914 0.009 0.000 3.444 24 V HA 0.138 4.261 4.120 0.006 0.000 0.308 24 V C -0.710 175.394 176.094 0.017 0.000 1.371 24 V CA 0.110 62.416 62.300 0.010 0.000 1.141 24 V CB 0.110 31.939 31.823 0.010 0.000 1.037 24 V HN -0.617 7.580 8.190 0.012 0.000 0.433 25 D N -0.266 120.149 120.400 0.024 0.000 2.746 25 D HA -0.255 4.413 4.640 0.046 0.000 0.236 25 D C -0.817 175.508 176.300 0.042 0.000 1.129 25 D CA 1.414 55.436 54.000 0.036 0.000 0.691 25 D CB -0.842 39.973 40.800 0.025 0.000 1.077 25 D HN 0.129 8.510 8.370 0.022 0.002 0.432 26 N N -2.450 116.280 118.700 0.049 0.000 2.370 26 N HA -0.035 4.723 4.740 0.029 0.000 0.313 26 N C 0.172 175.721 175.510 0.065 0.000 0.694 26 N CA 0.406 53.481 53.050 0.041 0.000 0.849 26 N CB 0.495 38.992 38.487 0.016 0.000 2.143 26 N HN -0.223 8.179 8.380 0.048 0.007 1.284 27 N N -0.045 118.687 118.700 0.054 0.000 2.449 27 N HA 0.052 4.872 4.740 0.070 -0.038 0.191 27 N C -0.310 175.233 175.510 0.056 0.000 1.161 27 N CA 0.247 53.332 53.050 0.058 0.000 0.863 27 N CB -0.501 38.013 38.487 0.046 0.000 0.980 27 N HN 0.236 8.640 8.380 0.040 0.000 0.458 28 A N -2.141 120.718 122.820 0.065 0.000 1.940 28 A HA -0.233 4.103 4.320 0.026 0.000 0.219 28 A C -0.840 176.767 177.584 0.039 0.000 1.176 28 A CA 2.154 54.220 52.037 0.049 0.000 0.631 28 A CB 0.526 19.563 19.000 0.062 0.000 0.814 28 A HN -0.287 7.886 8.150 0.080 0.025 0.446 29 I N -4.845 115.753 120.570 0.047 0.000 2.474 29 I HA 0.496 4.845 4.170 -0.015 -0.189 0.294 29 I C -1.476 174.546 176.117 -0.158 0.000 1.005 29 I CA -1.269 60.003 61.300 -0.047 0.000 1.113 29 I CB 3.528 41.473 38.000 -0.093 0.000 1.289 29 I HN -0.866 7.393 8.210 0.103 0.012 0.436 30 E N 2.896 122.983 120.200 -0.188 0.000 2.299 30 E HA 0.782 5.255 4.350 -0.044 -0.150 0.265 30 E C -1.006 175.499 176.600 -0.159 0.000 0.911 30 E CA -3.068 53.291 56.400 -0.068 0.000 0.789 30 E CB 3.600 33.418 29.700 0.197 0.000 1.246 30 E HN 0.085 8.373 8.360 -0.119 0.000 0.427 31 F N -1.070 119.118 119.950 0.397 0.000 2.561 31 F HA 0.609 5.579 4.527 0.384 -0.213 0.321 31 F C -0.687 175.024 175.800 -0.149 0.000 1.065 31 F CA -1.369 56.783 58.000 0.254 0.000 0.934 31 F CB 3.729 42.794 39.000 0.109 0.000 1.215 31 F HN 0.598 9.114 8.300 0.359 0.000 0.471 32 L N 1.190 122.270 121.223 -0.239 0.000 2.290 32 L HA 0.222 3.456 4.340 -1.842 0.000 0.284 32 L C -1.828 174.825 176.870 -0.363 0.000 1.078 32 L CA -0.464 53.825 54.840 -0.917 0.000 0.815 32 L CB 1.068 42.716 42.059 -0.686 0.000 1.162 32 L HN -0.086 8.216 8.230 0.120 0.000 0.435 33 L N 5.539 126.574 121.223 -0.313 0.000 2.385 33 L HA 0.245 4.566 4.340 -0.031 0.000 0.273 33 L C -2.001 174.937 176.870 0.113 0.000 0.990 33 L CA -1.098 53.729 54.840 -0.022 0.000 0.821 33 L CB 3.473 45.576 42.059 0.074 0.000 1.279 33 L HN -0.371 7.571 8.230 -0.481 0.000 0.412 34 L N 1.658 122.897 121.223 0.026 0.000 2.322 34 L HA 0.355 4.833 4.340 0.079 -0.091 0.279 34 L C -1.478 175.400 176.870 0.013 0.000 1.036 34 L CA -1.308 53.487 54.840 -0.075 0.000 0.807 34 L CB 1.959 43.571 42.059 -0.746 0.000 1.226 34 L HN 0.286 8.388 8.230 -0.034 0.107 0.433 35 Q N 2.123 121.845 119.800 -0.130 0.000 2.278 35 Q HA 0.360 4.140 4.340 -0.934 0.000 0.257 35 Q C -0.925 174.920 176.000 -0.257 0.000 0.928 35 Q CA -1.799 53.623 55.803 -0.636 0.000 0.932 35 Q CB 3.285 31.355 28.738 -1.114 0.000 1.221 35 Q HN 1.099 9.247 8.270 -0.018 0.112 0.434 36 A N 7.340 129.912 122.820 -0.415 0.000 2.531 36 A HA 0.063 4.258 4.320 -0.469 -0.156 0.236 36 A C 0.267 177.718 177.584 -0.223 0.000 1.062 36 A CA 0.365 52.156 52.037 -0.411 0.000 0.760 36 A CB 0.618 19.237 19.000 -0.634 0.000 0.995 36 A HN 0.027 7.794 8.150 -0.639 0.000 0.501 37 S N 0.799 116.399 115.700 -0.167 0.000 2.603 37 S HA -0.051 4.414 4.470 -0.009 0.000 0.220 37 S C -0.845 173.745 174.600 -0.017 0.000 0.967 37 S CA 1.196 59.368 58.200 -0.045 0.000 0.920 37 S CB 0.093 63.279 63.200 -0.023 0.000 0.773 37 S HN 0.728 8.792 8.310 -0.235 0.105 0.529 38 D N -1.704 118.630 120.400 -0.110 0.000 2.759 38 D HA 0.086 4.660 4.640 -0.109 0.000 0.321 38 D C -0.473 175.638 176.300 -0.315 0.000 1.267 38 D CA -0.671 53.235 54.000 -0.157 0.000 0.933 38 D CB 1.400 42.150 40.800 -0.083 0.000 1.431 38 D HN -0.626 7.568 8.370 -0.170 0.075 0.504 39 G N -1.727 106.905 108.800 -0.280 0.000 2.553 39 G HA2 -0.269 3.616 3.960 -0.125 0.000 0.242 39 G HA3 -0.269 3.654 3.960 -0.062 0.000 0.242 39 G C -0.160 174.491 174.900 -0.414 0.000 1.277 39 G CA -0.168 44.809 45.100 -0.206 0.000 0.910 39 G HN 0.094 8.264 8.290 -0.201 0.000 0.576 40 I N -1.597 118.897 120.570 -0.126 0.000 3.444 40 I HA -0.071 4.072 4.170 -0.044 0.000 0.287 40 I C -0.802 175.321 176.117 0.010 0.000 1.302 40 I CA 0.598 61.878 61.300 -0.032 0.000 1.368 40 I CB -0.017 38.054 38.000 0.120 0.000 1.048 40 I HN -0.199 8.032 8.210 0.035 0.000 0.487 41 H N -4.877 114.225 119.070 0.054 0.000 2.886 41 H HA -0.333 4.024 4.556 -0.332 0.000 0.294 41 H C -1.011 174.143 175.328 -0.290 0.000 1.246 41 H CA 0.826 56.753 56.048 -0.202 0.000 1.142 41 H CB -3.350 26.314 29.762 -0.163 0.000 1.358 41 H HN -0.676 7.258 8.280 -0.405 0.103 0.406 42 H N -5.205 113.846 119.070 -0.031 0.000 2.757 42 H HA -0.107 4.609 4.556 0.266 0.000 0.370 42 H C -1.450 173.835 175.328 -0.073 0.000 1.172 42 H CA -0.942 55.175 56.048 0.115 0.000 1.426 42 H CB 0.182 30.096 29.762 0.254 0.000 1.438 42 H HN -0.237 8.224 8.280 0.302 0.000 0.612 43 W N -1.306 120.100 121.300 0.176 0.000 2.469 43 W HA 0.402 5.226 4.660 0.001 -0.164 0.320 43 W C -0.274 176.276 176.519 0.052 0.000 1.086 43 W CA -1.274 56.107 57.345 0.059 0.000 1.211 43 W CB 1.485 30.983 29.460 0.063 0.000 1.298 43 W HN 0.082 8.669 8.180 0.679 0.000 0.525 44 T N -1.890 112.783 114.554 0.199 0.000 2.942 44 T HA 0.481 4.886 4.350 0.091 0.000 0.327 44 T C -2.257 172.468 174.700 0.042 0.000 1.360 44 T CA -2.249 59.922 62.100 0.118 0.000 1.055 44 T CB 1.670 70.625 68.868 0.144 0.000 1.261 44 T HN 0.540 8.877 8.240 0.162 0.000 0.485 45 P HA 0.412 4.785 4.420 -0.078 0.000 0.274 45 P C -2.130 175.173 177.300 0.004 0.000 1.246 45 P CA -2.058 61.029 63.100 -0.022 0.000 0.795 45 P CB -0.652 31.039 31.700 -0.015 0.000 1.006 46 P HA -0.176 4.316 4.420 -0.098 -0.131 0.235 46 P C -1.318 176.033 177.300 0.084 0.000 1.080 46 P CA 0.694 63.782 63.100 -0.020 0.000 1.096 46 P CB -0.782 30.910 31.700 -0.015 0.000 1.085 47 K N 2.515 122.983 120.400 0.113 0.000 2.130 47 K HA 0.047 4.398 4.320 0.053 0.000 0.268 47 K C -0.479 176.106 176.600 -0.024 0.000 0.983 47 K CA -0.576 55.746 56.287 0.058 0.000 0.893 47 K CB 2.260 34.800 32.500 0.068 0.000 1.066 47 K HN -0.443 7.953 8.250 0.161 -0.050 0.450 48 G N 0.198 108.918 108.800 -0.134 0.000 2.687 48 G HA2 0.285 4.164 3.960 -0.134 0.000 0.291 48 G HA3 0.285 4.218 3.960 -0.044 0.000 0.291 48 G C -2.709 171.972 174.900 -0.365 0.000 1.420 48 G CA -0.320 44.681 45.100 -0.164 0.000 0.796 48 G HN -0.483 7.717 8.290 -0.149 0.000 0.485 49 H N -1.647 117.429 119.070 0.011 0.000 2.492 49 H HA 0.378 4.925 4.556 -0.014 0.000 0.345 49 H C -0.461 174.868 175.328 0.002 0.000 1.136 49 H CA -0.467 55.579 56.048 -0.003 0.000 1.202 49 H CB 3.247 33.005 29.762 -0.006 0.000 1.524 49 H HN 0.107 8.450 8.280 0.106 0.000 0.506 50 V N 2.418 122.394 119.914 0.103 0.000 2.509 50 V HA 0.008 4.297 4.120 0.054 -0.137 0.284 50 V C -0.439 175.690 176.094 0.057 0.000 1.047 50 V CA -0.900 61.438 62.300 0.062 0.000 0.952 50 V CB 1.520 33.370 31.823 0.044 0.000 0.988 50 V HN -0.202 8.045 8.190 0.096 0.000 0.469 51 E N 8.190 128.414 120.200 0.040 0.000 2.816 51 E HA 0.071 4.437 4.350 0.027 0.000 0.260 51 E C -0.789 175.822 176.600 0.018 0.000 1.414 51 E CA -0.547 55.869 56.400 0.026 0.000 1.074 51 E CB 0.091 29.802 29.700 0.019 0.000 1.123 51 E HN 1.017 10.191 8.360 0.036 -0.792 0.664 52 P HA -0.014 4.411 4.420 0.008 0.000 0.209 52 P C 0.064 177.368 177.300 0.006 0.000 1.203 52 P CA 1.220 64.324 63.100 0.007 0.000 0.916 52 P CB 0.388 32.090 31.700 0.003 0.000 0.763 53 G N -2.319 106.483 108.800 0.004 0.000 3.234 53 G HA2 -0.057 3.904 3.960 0.002 0.000 0.221 53 G HA3 -0.057 3.903 3.960 0.000 0.000 0.221 53 G C -0.793 174.108 174.900 0.001 0.000 1.229 53 G CA -0.522 44.579 45.100 0.002 0.000 0.909 53 G HN -0.180 8.111 8.290 0.003 0.000 0.510 54 E N -0.134 120.068 120.200 0.005 0.000 2.277 54 E HA -0.030 4.318 4.350 -0.002 0.000 0.274 54 E C -0.687 175.914 176.600 0.001 0.000 1.022 54 E CA -0.961 55.441 56.400 0.003 0.000 0.853 54 E CB 1.675 31.381 29.700 0.010 0.000 1.086 54 E HN -0.652 7.566 8.360 0.008 0.146 0.397 55 D N 2.155 122.548 120.400 -0.011 0.000 2.360 55 D HA -0.067 4.566 4.640 -0.011 0.000 0.242 55 D C 0.720 177.015 176.300 -0.007 0.000 1.184 55 D CA 0.199 54.186 54.000 -0.020 0.000 0.930 55 D CB 1.672 42.440 40.800 -0.054 0.000 1.161 55 D HN 0.039 8.399 8.370 -0.016 0.000 0.447 56 D N 1.825 122.231 120.400 0.009 0.000 2.103 56 D HA -0.190 4.509 4.640 0.098 0.000 0.199 56 D C 1.867 178.180 176.300 0.021 0.000 0.978 56 D CA 3.003 57.059 54.000 0.092 0.000 0.829 56 D CB 0.022 40.966 40.800 0.239 0.000 0.981 56 D HN 0.254 8.624 8.370 -0.000 0.000 0.464 57 L N -0.152 120.904 121.223 -0.279 0.000 2.072 57 L HA -0.191 3.758 4.340 -0.651 0.000 0.205 57 L C 1.156 177.893 176.870 -0.222 0.000 1.079 57 L CA 3.021 57.527 54.840 -0.557 0.000 0.752 57 L CB -0.143 41.386 42.059 -0.883 0.000 0.906 57 L HN 0.253 8.573 8.230 -0.271 -0.253 0.436 58 E N -1.616 118.490 120.200 -0.156 0.000 2.130 58 E HA -0.392 3.903 4.350 -0.091 0.000 0.196 58 E C 2.285 178.863 176.600 -0.037 0.000 0.998 58 E CA 3.782 60.132 56.400 -0.084 0.000 0.806 58 E CB -0.891 28.772 29.700 -0.062 0.000 0.738 58 E HN -0.406 8.099 8.360 -0.166 -0.244 0.459 59 T N 1.676 116.220 114.554 -0.016 0.000 2.720 59 T HA -0.341 4.159 4.350 0.013 -0.142 0.268 59 T C 1.548 176.265 174.700 0.028 0.000 1.037 59 T CA 5.434 67.544 62.100 0.015 0.000 1.144 59 T CB -0.359 68.528 68.868 0.031 0.000 0.864 59 T HN -0.554 7.664 8.240 -0.023 0.008 0.444 60 A N 1.788 124.638 122.820 0.050 0.000 1.902 60 A HA -0.123 4.403 4.320 0.091 -0.151 0.217 60 A C 2.189 179.806 177.584 0.054 0.000 1.181 60 A CA 2.787 54.880 52.037 0.094 0.000 0.623 60 A CB -0.815 18.313 19.000 0.213 0.000 0.818 60 A HN -0.753 7.330 8.150 0.044 0.094 0.443 61 L N -1.340 119.888 121.223 0.008 0.000 1.994 61 L HA -0.464 3.881 4.340 0.007 0.000 0.208 61 L C 2.200 179.071 176.870 0.001 0.000 1.071 61 L CA 3.169 58.005 54.840 -0.005 0.000 0.745 61 L CB -0.667 41.368 42.059 -0.039 0.000 0.892 61 L HN 0.452 8.480 8.230 -0.023 0.188 0.431 62 R N -1.115 119.385 120.500 -0.000 0.000 2.091 62 R HA -0.499 3.841 4.340 -0.001 0.000 0.238 62 R C 2.182 178.490 176.300 0.013 0.000 1.136 62 R CA 3.584 59.687 56.100 0.004 0.000 0.959 62 R CB 0.008 30.312 30.300 0.007 0.000 0.856 62 R HN 0.735 8.874 8.270 -0.006 0.127 0.437 63 A N -2.850 119.984 122.820 0.022 0.000 1.969 63 A HA -0.190 4.148 4.320 0.030 0.000 0.218 63 A C 1.904 179.501 177.584 0.021 0.000 1.169 63 A CA 2.991 55.045 52.037 0.028 0.000 0.635 63 A CB -0.699 18.319 19.000 0.031 0.000 0.810 63 A HN 0.431 8.486 8.150 0.024 0.110 0.445 64 T N 1.265 115.833 114.554 0.024 0.000 2.684 64 T HA -0.415 3.940 4.350 0.009 0.000 0.267 64 T C 2.231 176.923 174.700 -0.013 0.000 1.036 64 T CA 5.596 67.704 62.100 0.012 0.000 1.148 64 T CB -0.229 68.657 68.868 0.030 0.000 0.863 64 T HN 0.250 8.298 8.240 0.031 0.210 0.436 65 Q N 0.642 120.437 119.800 -0.010 0.000 2.137 65 Q HA -0.176 4.226 4.340 -0.030 -0.080 0.198 65 Q C 2.459 178.446 176.000 -0.022 0.000 0.960 65 Q CA 2.427 58.218 55.803 -0.020 0.000 0.847 65 Q CB -0.711 28.018 28.738 -0.015 0.000 0.915 65 Q HN -0.424 7.845 8.270 -0.002 0.000 0.448 66 E N 0.174 120.369 120.200 -0.008 0.000 2.110 66 E HA -0.306 4.038 4.350 -0.010 0.000 0.193 66 E C 1.223 177.820 176.600 -0.006 0.000 0.988 66 E CA 2.666 59.063 56.400 -0.004 0.000 0.804 66 E CB -0.043 29.665 29.700 0.013 0.000 0.745 66 E HN -0.045 8.314 8.360 -0.001 0.000 0.458 67 E N -5.262 114.936 120.200 -0.002 0.000 2.476 67 E HA 0.061 4.432 4.350 0.035 0.000 0.196 67 E C -0.641 175.911 176.600 -0.080 0.000 1.029 67 E CA -0.126 56.277 56.400 0.004 0.000 0.896 67 E CB 0.749 30.479 29.700 0.050 0.000 1.012 67 E HN -0.139 8.113 8.360 -0.002 0.107 0.475 68 A N -3.524 119.245 122.820 -0.085 0.000 2.189 68 A HA 0.406 4.674 4.320 -0.185 -0.059 0.177 68 A C -0.336 177.180 177.584 -0.112 0.000 1.745 68 A CA 0.280 52.234 52.037 -0.138 0.000 1.284 68 A CB 2.359 21.274 19.000 -0.142 0.000 1.508 68 A HN -0.722 7.196 8.150 -0.057 0.197 0.440 69 G N -1.953 106.805 108.800 -0.069 0.000 2.175 69 G HA2 -0.315 3.894 3.960 -0.040 0.000 0.244 69 G HA3 -0.315 3.695 3.960 -0.060 -0.086 0.244 69 G C -0.935 173.940 174.900 -0.042 0.000 0.982 69 G CA 0.458 45.526 45.100 -0.053 0.000 0.641 69 G HN 0.359 8.449 8.290 -0.055 0.167 0.527 70 I N 1.173 121.719 120.570 -0.040 0.000 2.339 70 I HA 0.064 4.430 4.170 -0.024 -0.210 0.290 70 I C -1.374 174.734 176.117 -0.015 0.000 0.994 70 I CA -0.605 60.681 61.300 -0.024 0.000 1.191 70 I CB 1.228 39.221 38.000 -0.012 0.000 1.343 70 I HN -0.843 7.261 8.210 -0.051 0.076 0.458 71 E N 6.735 126.926 120.200 -0.015 0.000 2.334 71 E HA 0.274 4.619 4.350 -0.008 0.000 0.256 71 E C 0.694 177.285 176.600 -0.015 0.000 0.958 71 E CA -2.637 53.755 56.400 -0.013 0.000 0.821 71 E CB 3.223 32.914 29.700 -0.016 0.000 1.269 71 E HN -0.416 8.151 8.360 -0.018 -0.217 0.413 72 A N 0.956 123.764 122.820 -0.019 0.000 1.986 72 A HA -0.233 4.076 4.320 -0.019 0.000 0.220 72 A C 1.630 179.200 177.584 -0.024 0.000 1.171 72 A CA 2.876 54.898 52.037 -0.025 0.000 0.640 72 A CB -0.860 18.116 19.000 -0.040 0.000 0.811 72 A HN 0.559 8.697 8.150 -0.021 0.000 0.451 73 G N -4.322 104.464 108.800 -0.023 0.000 2.559 73 G HA2 -0.174 3.774 3.960 -0.021 0.000 0.216 73 G HA3 -0.174 3.775 3.960 -0.019 0.000 0.216 73 G C 0.365 175.252 174.900 -0.022 0.000 1.126 73 G CA 1.140 46.228 45.100 -0.021 0.000 0.778 73 G HN 0.252 8.509 8.290 -0.022 0.020 0.543 74 Q N -1.685 118.101 119.800 -0.023 0.000 2.280 74 Q HA 0.230 4.554 4.340 -0.027 0.000 0.228 74 Q C -1.055 174.924 176.000 -0.035 0.000 0.857 74 Q CA -0.130 55.657 55.803 -0.027 0.000 0.939 74 Q CB 1.771 30.495 28.738 -0.023 0.000 1.114 74 Q HN 0.428 8.454 8.270 -0.021 0.231 0.514 75 L N -4.716 116.487 121.223 -0.033 0.000 2.183 75 L HA 0.911 5.348 4.340 -0.073 -0.140 0.253 75 L C -0.357 176.488 176.870 -0.041 0.000 1.048 75 L CA -2.223 52.587 54.840 -0.050 0.000 0.890 75 L CB 2.720 44.755 42.059 -0.039 0.000 1.476 75 L HN -0.543 7.545 8.230 -0.025 0.127 0.455 76 T N 2.965 117.488 114.554 -0.052 0.000 2.892 76 T HA 0.220 4.571 4.350 0.001 0.000 0.311 76 T C -1.171 173.562 174.700 0.055 0.000 1.033 76 T CA -0.504 61.593 62.100 -0.005 0.000 0.991 76 T CB 1.192 70.057 68.868 -0.005 0.000 0.981 76 T HN 0.073 8.240 8.240 -0.102 0.012 0.457 77 I N 7.309 127.917 120.570 0.064 0.000 2.533 77 I HA -0.015 4.431 4.170 0.188 -0.163 0.284 77 I C -0.055 176.167 176.117 0.175 0.000 1.109 77 I CA -1.298 60.075 61.300 0.121 0.000 1.412 77 I CB -0.807 37.200 38.000 0.011 0.000 1.396 77 I HN 0.497 8.722 8.210 0.026 0.000 0.543 78 I N 9.279 130.019 120.570 0.283 0.000 2.474 78 I HA -0.054 4.263 4.170 0.245 0.000 0.287 78 I C -1.015 175.254 176.117 0.252 0.000 1.048 78 I CA -0.962 60.505 61.300 0.278 0.000 1.383 78 I CB 1.308 39.499 38.000 0.319 0.000 1.412 78 I HN 0.897 9.208 8.210 0.356 0.112 0.531 79 E N 6.369 126.698 120.200 0.216 0.000 2.222 79 E HA 0.207 4.687 4.350 0.216 0.000 0.272 79 E C 0.188 176.899 176.600 0.185 0.000 0.982 79 E CA -0.689 55.826 56.400 0.192 0.000 0.842 79 E CB 1.455 31.243 29.700 0.146 0.000 1.144 79 E HN 0.163 8.653 8.360 0.216 0.000 0.397 80 G N 1.674 110.547 108.800 0.123 0.000 2.254 80 G HA2 -0.219 3.816 3.960 0.125 0.000 0.225 80 G HA3 -0.219 3.933 3.960 0.321 0.000 0.225 80 G C -1.289 173.430 174.900 -0.302 0.000 1.003 80 G CA -0.469 44.683 45.100 0.087 0.000 0.622 80 G HN 0.423 8.799 8.290 0.142 0.000 0.507 81 F N 3.317 122.872 119.950 -0.658 0.000 2.427 81 F HA 0.203 4.259 4.527 -0.786 0.000 0.346 81 F C -2.218 173.378 175.800 -0.340 0.000 1.120 81 F CA -0.762 56.777 58.000 -0.769 0.000 1.033 81 F CB 1.837 40.232 39.000 -1.008 0.000 1.126 81 F HN -0.576 7.543 8.300 -0.162 0.084 0.462 82 K N 7.039 126.775 120.400 -1.106 0.000 2.561 82 K HA 0.258 4.091 4.320 -0.812 0.000 0.254 82 K C -1.815 174.270 176.600 -0.859 0.000 0.942 82 K CA -0.284 55.504 56.287 -0.832 0.000 0.818 82 K CB 2.902 35.140 32.500 -0.438 0.000 1.306 82 K HN 0.288 7.723 8.250 -1.359 0.000 0.435 83 R N 4.684 124.782 120.500 -0.670 0.000 2.604 83 R HA 0.187 4.311 4.340 -0.360 0.000 0.261 83 R C -2.524 173.625 176.300 -0.252 0.000 1.080 83 R CA -0.207 55.653 56.100 -0.400 0.000 0.917 83 R CB 3.615 33.716 30.300 -0.332 0.000 1.252 83 R HN 0.461 8.343 8.270 -0.646 0.000 0.456 84 E N 5.408 125.492 120.200 -0.193 0.000 2.222 84 E HA 1.044 5.451 4.350 -0.216 -0.187 0.267 84 E C -1.577 174.988 176.600 -0.059 0.000 0.884 84 E CA -2.095 54.201 56.400 -0.174 0.000 0.764 84 E CB 2.772 32.341 29.700 -0.218 0.000 1.169 84 E HN 0.153 8.407 8.360 -0.177 0.000 0.413 85 L N 2.542 123.764 121.223 -0.002 0.000 2.260 85 L HA 0.168 4.584 4.340 0.128 0.000 0.289 85 L C -0.841 176.001 176.870 -0.047 0.000 1.057 85 L CA -0.758 54.150 54.840 0.114 0.000 0.811 85 L CB 0.002 42.263 42.059 0.336 0.000 1.184 85 L HN 0.655 8.759 8.230 -0.058 0.091 0.429 86 N N 4.890 123.578 118.700 -0.019 0.000 2.372 86 N HA 0.664 5.461 4.740 -0.367 -0.277 0.285 86 N C -0.784 174.701 175.510 -0.041 0.000 1.008 86 N CA -1.408 51.541 53.050 -0.168 0.000 0.880 86 N CB 2.279 40.710 38.487 -0.094 0.000 1.239 86 N HN 0.306 8.727 8.380 0.067 0.000 0.484 87 Y N -1.254 119.048 120.300 0.003 0.000 2.620 87 Y HA 0.144 4.699 4.550 0.009 0.000 0.331 87 Y C -2.483 173.423 175.900 0.009 0.000 1.173 87 Y CA -1.266 56.841 58.100 0.011 0.000 1.076 87 Y CB 1.660 40.136 38.460 0.025 0.000 1.336 87 Y HN -0.075 7.761 8.280 -0.739 0.000 0.459 88 V N 2.770 122.823 119.914 0.231 0.000 2.294 88 V HA 0.432 4.782 4.120 0.106 -0.166 0.272 88 V C -0.822 175.385 176.094 0.188 0.000 1.027 88 V CA -1.473 60.917 62.300 0.150 0.000 0.823 88 V CB 1.175 33.040 31.823 0.071 0.000 1.030 88 V HN 0.238 8.559 8.190 0.219 0.000 0.457 89 A N 8.034 130.994 122.820 0.233 0.000 1.935 89 A HA -0.035 4.355 4.320 0.116 0.000 0.211 89 A C 0.998 178.629 177.584 0.079 0.000 1.388 89 A CA 1.828 53.951 52.037 0.144 0.000 0.600 89 A CB 0.002 19.088 19.000 0.144 0.000 1.011 89 A HN 0.358 8.676 8.150 0.280 0.000 0.481 90 R N -0.521 120.017 120.500 0.063 0.000 2.082 90 R HA -0.209 4.148 4.340 0.029 0.000 0.234 90 R C -0.304 176.015 176.300 0.033 0.000 1.136 90 R CA 1.985 58.106 56.100 0.036 0.000 0.935 90 R CB 0.238 30.554 30.300 0.027 0.000 0.842 90 R HN 0.404 8.718 8.270 0.073 0.000 0.430 91 N N -7.015 111.706 118.700 0.034 0.000 2.240 91 N HA -0.029 4.727 4.740 0.028 0.000 0.219 91 N C -2.167 173.355 175.510 0.020 0.000 1.407 91 N CA -0.285 52.780 53.050 0.025 0.000 1.137 91 N CB 1.022 39.518 38.487 0.015 0.000 1.202 91 N HN -0.407 7.997 8.380 0.040 0.000 0.581 92 K N 1.266 121.681 120.400 0.025 0.000 2.541 92 K HA 0.416 4.737 4.320 0.002 0.000 0.250 92 K C -2.516 174.083 176.600 -0.002 0.000 0.950 92 K CA -2.693 53.599 56.287 0.008 0.000 0.805 92 K CB 2.124 34.625 32.500 0.003 0.000 1.166 92 K HN -0.206 8.069 8.250 0.041 0.000 0.430 93 P HA 0.072 4.619 4.420 -0.061 -0.164 0.276 93 P C -1.689 175.532 177.300 -0.131 0.000 1.243 93 P CA -0.569 62.491 63.100 -0.067 0.000 0.768 93 P CB 0.622 32.294 31.700 -0.047 0.000 0.856 94 K N 4.531 124.768 120.400 -0.272 0.000 2.450 94 K HA 0.534 4.904 4.320 -0.163 -0.148 0.257 94 K C -0.235 176.143 176.600 -0.370 0.000 0.953 94 K CA -1.150 54.967 56.287 -0.284 0.000 0.844 94 K CB 3.421 35.747 32.500 -0.290 0.000 1.103 94 K HN 0.471 8.383 8.250 -0.395 0.101 0.429 95 T N 9.104 123.518 114.554 -0.234 0.000 2.780 95 T HA 0.080 4.617 4.350 -0.246 -0.335 0.294 95 T C -1.512 173.038 174.700 -0.249 0.000 0.949 95 T CA 0.813 62.780 62.100 -0.223 0.000 1.074 95 T CB 0.742 69.521 68.868 -0.148 0.000 0.910 95 T HN 0.331 8.472 8.240 -0.165 0.000 0.501 96 V N 8.157 127.895 119.914 -0.294 0.000 2.407 96 V HA 0.210 4.285 4.120 -0.385 -0.186 0.291 96 V C -1.417 174.357 176.094 -0.533 0.000 1.018 96 V CA -1.401 60.643 62.300 -0.426 0.000 0.842 96 V CB 2.011 33.562 31.823 -0.454 0.000 0.996 96 V HN 0.467 8.515 8.190 -0.261 -0.015 0.426 97 I N 6.924 127.182 120.570 -0.520 0.000 2.342 97 I HA 0.104 4.112 4.170 -0.521 -0.150 0.291 97 I C -0.981 174.720 176.117 -0.693 0.000 1.010 97 I CA -1.138 59.806 61.300 -0.593 0.000 1.308 97 I CB 0.136 37.799 38.000 -0.562 0.000 1.400 97 I HN 0.051 8.019 8.210 -0.405 0.000 0.488 98 Y N 6.183 126.257 120.300 -0.377 0.000 2.377 98 Y HA 0.300 5.043 4.550 0.022 -0.179 0.339 98 Y C -1.004 174.794 175.900 -0.170 0.000 1.011 98 Y CA -1.810 56.215 58.100 -0.125 0.000 1.093 98 Y CB 2.868 41.335 38.460 0.011 0.000 1.201 98 Y HN 0.538 8.606 8.280 -0.354 0.000 0.455 99 W N 0.665 122.173 121.300 0.347 0.000 2.666 99 W HA 0.426 5.315 4.660 0.381 0.000 0.334 99 W C -1.328 175.336 176.519 0.242 0.000 1.051 99 W CA -1.227 56.291 57.345 0.289 0.000 1.224 99 W CB 4.020 33.590 29.460 0.184 0.000 1.405 99 W HN -0.047 8.504 8.180 0.619 0.000 0.513 100 L N 0.547 121.998 121.223 0.380 0.000 2.367 100 L HA 0.724 5.491 4.340 0.348 -0.218 0.275 100 L C -0.640 176.575 176.870 0.574 0.000 1.129 100 L CA -0.424 54.626 54.840 0.349 0.000 0.839 100 L CB 0.090 42.149 42.059 -0.001 0.000 1.133 100 L HN 0.415 8.877 8.230 0.386 0.000 0.453 101 A N 1.129 124.297 122.820 0.580 0.000 2.498 101 A HA 0.854 5.561 4.320 0.226 -0.250 0.298 101 A C -2.398 174.926 177.584 -0.434 0.000 1.075 101 A CA -1.792 50.358 52.037 0.189 0.000 0.714 101 A CB 4.419 23.505 19.000 0.143 0.000 1.299 101 A HN 0.943 9.406 8.150 0.670 0.090 0.407 102 E N 1.761 121.617 120.200 -0.575 0.000 2.191 102 E HA 0.637 4.581 4.350 -1.033 -0.214 0.263 102 E C -0.843 175.562 176.600 -0.326 0.000 0.881 102 E CA -2.901 53.011 56.400 -0.813 0.000 0.757 102 E CB 3.643 32.815 29.700 -0.880 0.000 1.147 102 E HN -0.094 8.074 8.360 -0.268 0.032 0.414 103 V N 3.934 123.711 119.914 -0.229 0.000 2.555 103 V HA 0.024 4.236 4.120 -0.090 -0.146 0.286 103 V C -0.107 175.905 176.094 -0.136 0.000 1.044 103 V CA 0.175 62.401 62.300 -0.123 0.000 1.026 103 V CB 0.493 32.282 31.823 -0.056 0.000 0.981 103 V HN 0.563 8.610 8.190 -0.239 0.000 0.480 104 K N 3.874 124.219 120.400 -0.093 0.000 2.063 104 K HA -0.261 4.013 4.320 -0.077 0.000 0.208 104 K C 0.745 177.304 176.600 -0.068 0.000 1.048 104 K CA 3.016 59.259 56.287 -0.073 0.000 0.928 104 K CB 0.162 32.633 32.500 -0.050 0.000 0.713 104 K HN 0.463 8.668 8.250 -0.075 0.000 0.442 105 D N -3.899 116.459 120.400 -0.070 0.000 2.168 105 D HA 0.122 4.744 4.640 -0.030 0.000 0.246 105 D C 0.837 177.077 176.300 -0.100 0.000 1.050 105 D CA -0.682 53.285 54.000 -0.054 0.000 0.857 105 D CB 1.375 42.151 40.800 -0.040 0.000 1.169 105 D HN -0.408 7.920 8.370 -0.070 0.000 0.453 106 Y N 6.240 126.421 120.300 -0.199 0.000 2.200 106 Y HA -0.260 4.031 4.550 -0.431 0.000 0.290 106 Y C 0.210 175.935 175.900 -0.292 0.000 1.137 106 Y CA 3.066 60.981 58.100 -0.307 0.000 1.163 106 Y CB 0.619 38.933 38.460 -0.244 0.000 0.988 106 Y HN 0.568 8.892 8.280 0.073 0.000 0.518 107 D N -2.924 117.433 120.400 -0.072 0.000 2.358 107 D HA 0.036 4.594 4.640 -0.137 0.000 0.224 107 D C -1.038 175.234 176.300 -0.047 0.000 1.123 107 D CA -0.181 53.781 54.000 -0.063 0.000 0.833 107 D CB -0.210 40.616 40.800 0.043 0.000 0.946 107 D HN -0.250 8.143 8.370 0.039 0.000 0.505 108 V N 1.656 121.519 119.914 -0.085 0.000 2.992 108 V HA -0.343 3.757 4.120 -0.033 0.000 0.294 108 V C -1.647 174.435 176.094 -0.020 0.000 1.254 108 V CA 0.746 63.019 62.300 -0.044 0.000 1.359 108 V CB 1.234 33.026 31.823 -0.051 0.000 0.914 108 V HN -0.683 7.190 8.190 -0.147 0.229 0.519 109 E N 6.294 126.482 120.200 -0.021 0.000 2.413 109 E HA -0.184 4.162 4.350 -0.007 0.000 0.263 109 E C -1.818 174.735 176.600 -0.079 0.000 1.015 109 E CA 0.740 57.124 56.400 -0.027 0.000 0.916 109 E CB 0.502 30.189 29.700 -0.022 0.000 0.947 109 E HN -0.030 8.317 8.360 -0.020 0.000 0.440 110 I N 2.891 123.382 120.570 -0.133 0.000 2.437 110 I HA 0.169 4.342 4.170 -0.286 -0.175 0.279 110 I C -1.111 174.885 176.117 -0.202 0.000 1.028 110 I CA -2.163 58.945 61.300 -0.321 0.000 1.142 110 I CB -0.286 37.172 38.000 -0.904 0.000 1.266 110 I HN 0.221 8.388 8.210 -0.071 0.000 0.461 111 R N 7.349 127.763 120.500 -0.142 0.000 2.295 111 R HA 0.350 4.660 4.340 -0.050 0.000 0.324 111 R C -2.049 174.205 176.300 -0.077 0.000 0.968 111 R CA -2.543 53.510 56.100 -0.079 0.000 0.837 111 R CB 1.324 31.589 30.300 -0.057 0.000 1.133 111 R HN 1.126 9.200 8.270 -0.144 0.110 0.450 112 L N 3.468 124.668 121.223 -0.038 0.000 2.317 112 L HA 0.216 4.742 4.340 -0.016 -0.195 0.281 112 L C 0.076 176.928 176.870 -0.030 0.000 1.024 112 L CA -1.027 53.812 54.840 -0.001 0.000 0.810 112 L CB 1.384 43.486 42.059 0.071 0.000 1.240 112 L HN 0.259 8.479 8.230 -0.017 0.000 0.427 113 S N 2.008 117.710 115.700 0.002 0.000 2.645 113 S HA 0.031 4.351 4.470 -0.249 0.000 0.266 113 S C 1.149 175.674 174.600 -0.125 0.000 1.258 113 S CA -1.415 56.718 58.200 -0.113 0.000 0.990 113 S CB 1.447 64.640 63.200 -0.012 0.000 0.967 113 S HN 0.241 8.607 8.310 0.094 0.000 0.556 114 H N 0.395 119.478 119.070 0.021 0.000 2.431 114 H HA -0.240 4.319 4.556 0.005 0.000 0.297 114 H C 1.155 176.456 175.328 -0.046 0.000 1.115 114 H CA 3.447 59.493 56.048 -0.004 0.000 1.277 114 H CB -0.296 29.462 29.762 -0.007 0.000 1.372 114 H HN 0.511 8.455 8.280 -0.561 0.000 0.516 115 E N -1.813 118.394 120.200 0.013 0.000 2.153 115 E HA -0.283 3.990 4.350 -0.129 0.000 0.194 115 E C -0.553 175.823 176.600 -0.373 0.000 0.988 115 E CA 2.172 58.461 56.400 -0.185 0.000 0.811 115 E CB 0.711 30.259 29.700 -0.254 0.000 0.746 115 E HN -0.558 7.804 8.360 0.039 0.021 0.466 116 H N -2.855 116.195 119.070 -0.033 0.000 2.492 116 H HA 0.435 5.104 4.556 -0.111 -0.180 0.345 116 H C -0.400 174.904 175.328 -0.040 0.000 1.136 116 H CA -0.242 55.767 56.048 -0.066 0.000 1.202 116 H CB 2.333 32.061 29.762 -0.057 0.000 1.524 116 H HN -0.229 7.913 8.280 -0.004 0.136 0.506 117 Q N 1.337 121.175 119.800 0.063 0.000 2.422 117 Q HA 0.135 4.512 4.340 0.060 0.000 0.255 117 Q C -1.024 175.013 176.000 0.062 0.000 0.864 117 Q CA -0.046 55.784 55.803 0.045 0.000 0.968 117 Q CB 2.737 31.479 28.738 0.007 0.000 1.130 117 Q HN 0.603 8.781 8.270 0.018 0.103 0.556 118 A N -0.012 122.832 122.820 0.041 0.000 2.587 118 A HA 0.443 4.853 4.320 0.149 0.000 0.293 118 A C -2.865 174.832 177.584 0.189 0.000 1.087 118 A CA -0.471 51.619 52.037 0.088 0.000 0.692 118 A CB 2.710 21.725 19.000 0.024 0.000 1.291 118 A HN -0.729 7.409 8.150 -0.020 0.000 0.407 119 Y N -2.625 117.758 120.300 0.139 0.000 2.576 119 Y HA 0.998 5.872 4.550 0.328 -0.127 0.346 119 Y C -1.674 174.299 175.900 0.123 0.000 1.018 119 Y CA -2.316 55.877 58.100 0.154 0.000 1.050 119 Y CB 3.396 41.811 38.460 -0.075 0.000 1.280 119 Y HN 0.093 8.306 8.280 -0.113 0.000 0.474 120 R N 0.152 120.635 120.500 -0.028 0.000 2.725 120 R HA 0.325 4.485 4.340 -0.300 0.000 0.277 120 R C -1.829 174.336 176.300 -0.226 0.000 0.987 120 R CA -1.211 54.751 56.100 -0.231 0.000 0.901 120 R CB 4.185 34.270 30.300 -0.358 0.000 1.207 120 R HN -0.023 8.315 8.270 0.114 0.000 0.463 121 W N 2.312 123.609 121.300 -0.006 0.000 2.283 121 W HA 0.323 5.187 4.660 0.055 -0.171 0.317 121 W C -0.224 176.290 176.519 -0.010 0.000 1.042 121 W CA -0.869 56.485 57.345 0.014 0.000 1.348 121 W CB 0.479 29.922 29.460 -0.029 0.000 1.216 121 W HN 0.207 8.476 8.180 0.149 0.000 0.404 122 L N 2.090 123.435 121.223 0.204 0.000 2.257 122 L HA 0.508 4.922 4.340 0.124 0.000 0.257 122 L C -1.080 175.907 176.870 0.195 0.000 1.033 122 L CA -2.280 52.639 54.840 0.132 0.000 0.835 122 L CB 2.275 44.336 42.059 0.003 0.000 1.398 122 L HN -0.344 7.993 8.230 0.179 0.000 0.429 123 G N -1.961 106.929 108.800 0.151 0.000 2.543 123 G HA2 0.160 4.474 3.960 0.164 0.000 0.290 123 G HA3 0.160 4.195 3.960 0.125 0.000 0.290 123 G C -0.082 174.987 174.900 0.282 0.000 1.310 123 G CA -0.744 44.464 45.100 0.180 0.000 1.025 123 G HN -0.199 8.151 8.290 0.101 0.000 0.502 124 L N 0.416 121.833 121.223 0.324 0.000 2.079 124 L HA -0.323 4.245 4.340 0.381 0.000 0.210 124 L C 1.438 178.359 176.870 0.085 0.000 1.081 124 L CA 3.007 58.016 54.840 0.281 0.000 0.752 124 L CB -0.258 41.900 42.059 0.164 0.000 0.896 124 L HN 0.649 9.038 8.230 0.266 0.000 0.433 125 E N -0.810 119.419 120.200 0.048 0.000 2.038 125 E HA -0.469 3.876 4.350 -0.009 0.000 0.195 125 E C 2.030 178.629 176.600 -0.000 0.000 1.000 125 E CA 3.135 59.539 56.400 0.007 0.000 0.803 125 E CB -1.488 28.212 29.700 0.001 0.000 0.750 125 E HN 0.208 8.593 8.360 0.056 0.008 0.448 126 E N 0.726 120.929 120.200 0.004 0.000 2.046 126 E HA -0.246 4.070 4.350 -0.057 0.000 0.190 126 E C 2.092 178.659 176.600 -0.055 0.000 0.982 126 E CA 2.190 58.565 56.400 -0.043 0.000 0.800 126 E CB -0.992 28.672 29.700 -0.060 0.000 0.756 126 E HN -0.379 7.997 8.360 0.027 0.000 0.449 127 A N -0.115 122.709 122.820 0.005 0.000 1.986 127 A HA -0.251 4.038 4.320 -0.051 0.000 0.220 127 A C 2.623 180.184 177.584 -0.038 0.000 1.171 127 A CA 3.246 55.279 52.037 -0.006 0.000 0.640 127 A CB -0.865 18.196 19.000 0.102 0.000 0.811 127 A HN 0.635 8.827 8.150 0.070 0.000 0.451 128 C N -2.515 116.768 119.300 -0.029 0.000 2.475 128 C HA -0.224 4.216 4.460 -0.034 0.000 0.279 128 C C 1.591 176.576 174.990 -0.009 0.000 1.322 128 C CA 2.443 61.444 59.018 -0.028 0.000 1.734 128 C CB -0.903 26.819 27.740 -0.031 0.000 2.005 128 C HN 0.173 8.176 8.230 -0.009 0.221 0.495 129 Q N 1.174 120.960 119.800 -0.023 0.000 2.046 129 Q HA -0.251 4.080 4.340 -0.016 0.000 0.200 129 Q C 2.518 178.517 176.000 -0.003 0.000 0.975 129 Q CA 2.627 58.416 55.803 -0.022 0.000 0.836 129 Q CB -0.846 27.868 28.738 -0.039 0.000 0.896 129 Q HN -0.027 8.017 8.270 -0.030 0.207 0.428 130 L N -0.675 120.520 121.223 -0.047 0.000 2.027 130 L HA -0.207 4.163 4.340 0.050 0.000 0.206 130 L C 2.201 179.212 176.870 0.236 0.000 1.074 130 L CA 2.516 57.350 54.840 -0.009 0.000 0.745 130 L CB -0.014 41.805 42.059 -0.400 0.000 0.898 130 L HN 0.673 8.727 8.230 -0.095 0.118 0.433 131 A N -2.695 120.234 122.820 0.182 0.000 2.958 131 A HA 0.087 4.708 4.320 0.502 0.000 0.247 131 A C -0.809 176.945 177.584 0.284 0.000 1.679 131 A CA -1.780 50.443 52.037 0.310 0.000 1.345 131 A CB -2.015 17.071 19.000 0.143 0.000 1.013 131 A HN -0.317 7.769 8.150 0.071 0.106 0.641 132 Q N -1.610 118.297 119.800 0.179 0.000 2.268 132 Q HA -0.431 3.888 4.340 -0.035 0.000 0.213 132 Q C 0.193 176.118 176.000 -0.126 0.000 0.995 132 Q CA 2.066 57.833 55.803 -0.060 0.000 0.901 132 Q CB -0.201 28.404 28.738 -0.222 0.000 0.921 132 Q HN -0.288 7.996 8.270 0.227 0.122 0.421 133 F N -1.408 118.540 119.950 -0.004 0.000 2.593 133 F HA -0.172 4.315 4.527 -0.066 0.000 0.393 133 F C 1.199 176.971 175.800 -0.047 0.000 1.037 133 F CA -0.034 57.937 58.000 -0.048 0.000 1.195 133 F CB 0.189 39.150 39.000 -0.065 0.000 1.034 133 F HN -0.478 8.041 8.300 0.418 0.031 0.552 134 K N 4.518 124.948 120.400 0.050 0.000 2.074 134 K HA -0.505 3.823 4.320 0.013 0.000 0.209 134 K C 1.639 178.272 176.600 0.054 0.000 1.048 134 K CA 4.169 60.473 56.287 0.029 0.000 0.926 134 K CB -0.173 32.330 32.500 0.003 0.000 0.713 134 K HN 0.530 8.775 8.250 -0.009 0.000 0.444 135 E N -2.043 118.203 120.200 0.077 0.000 2.085 135 E HA -0.306 4.095 4.350 0.084 0.000 0.194 135 E C 2.433 179.077 176.600 0.074 0.000 0.994 135 E CA 3.359 59.814 56.400 0.091 0.000 0.801 135 E CB -0.720 29.054 29.700 0.123 0.000 0.743 135 E HN 0.504 8.901 8.360 0.078 0.010 0.453 136 M N -1.007 118.637 119.600 0.073 0.000 2.156 136 M HA -0.255 4.168 4.480 -0.095 0.000 0.264 136 M C 2.126 178.392 176.300 -0.057 0.000 1.067 136 M CA 3.035 58.322 55.300 -0.021 0.000 1.131 136 M CB -0.360 32.248 32.600 0.014 0.000 1.368 136 M HN -0.541 7.830 8.290 0.135 0.000 0.416 137 K N 0.278 120.675 120.400 -0.005 0.000 2.103 137 K HA -0.282 3.995 4.320 -0.070 0.000 0.207 137 K C 2.652 179.224 176.600 -0.047 0.000 1.048 137 K CA 3.621 59.885 56.287 -0.037 0.000 0.930 137 K CB -0.416 32.078 32.500 -0.010 0.000 0.716 137 K HN 0.000 8.279 8.250 0.048 0.000 0.444 138 A N -1.247 121.566 122.820 -0.012 0.000 1.872 138 A HA -0.304 4.023 4.320 0.011 0.000 0.214 138 A C 1.307 178.896 177.584 0.008 0.000 1.187 138 A CA 3.197 55.240 52.037 0.011 0.000 0.614 138 A CB -0.737 18.286 19.000 0.038 0.000 0.826 138 A HN -0.002 8.144 8.150 0.007 0.009 0.442 139 A N -0.193 122.618 122.820 -0.015 0.000 1.883 139 A HA -0.356 4.037 4.320 0.122 0.000 0.217 139 A C 2.137 179.614 177.584 -0.179 0.000 1.186 139 A CA 3.065 55.084 52.037 -0.030 0.000 0.624 139 A CB -0.520 18.395 19.000 -0.142 0.000 0.822 139 A HN -0.067 8.008 8.150 -0.015 0.066 0.444 140 L N -3.871 117.173 121.223 -0.298 0.000 2.201 140 L HA -0.377 3.482 4.340 -0.802 0.000 0.212 140 L C 2.807 179.492 176.870 -0.308 0.000 1.105 140 L CA 2.998 57.507 54.840 -0.551 0.000 0.775 140 L CB -0.560 41.140 42.059 -0.598 0.000 0.913 140 L HN 0.722 8.688 8.230 -0.243 0.119 0.440 141 Q N -0.617 119.104 119.800 -0.132 0.000 2.033 141 Q HA -0.270 4.059 4.340 -0.019 0.000 0.196 141 Q C 2.625 178.659 176.000 0.056 0.000 0.970 141 Q CA 3.198 58.988 55.803 -0.022 0.000 0.828 141 Q CB 0.016 28.749 28.738 -0.009 0.000 0.895 141 Q HN 0.221 8.181 8.270 -0.121 0.237 0.440 142 E N -0.179 120.072 120.200 0.084 0.000 2.106 142 E HA -0.326 4.148 4.350 0.206 0.000 0.192 142 E C 2.428 179.109 176.600 0.136 0.000 0.984 142 E CA 2.686 59.213 56.400 0.212 0.000 0.806 142 E CB -0.265 29.643 29.700 0.346 0.000 0.750 142 E HN 1.003 9.260 8.360 0.063 0.140 0.458 143 G N -1.278 107.416 108.800 -0.176 0.000 2.446 143 G HA2 -0.360 2.780 3.960 -1.366 0.000 0.217 143 G HA3 -0.360 3.235 3.960 -0.608 0.000 0.217 143 G C 0.686 175.472 174.900 -0.191 0.000 1.168 143 G CA 2.253 46.987 45.100 -0.610 0.000 0.771 143 G HN 0.254 8.460 8.290 -0.124 0.009 0.551 144 H N 3.023 122.059 119.070 -0.056 0.000 2.353 144 H HA -0.346 4.219 4.556 0.015 0.000 0.300 144 H C 1.949 177.289 175.328 0.020 0.000 1.090 144 H CA 4.057 60.133 56.048 0.048 0.000 1.327 144 H CB 0.276 30.138 29.762 0.166 0.000 1.383 144 H HN -0.700 7.645 8.280 0.109 0.000 0.508 145 Q N -0.628 119.328 119.800 0.261 0.000 2.096 145 Q HA -0.348 4.140 4.340 0.247 0.000 0.204 145 Q C 2.172 178.252 176.000 0.134 0.000 0.982 145 Q CA 2.830 58.759 55.803 0.210 0.000 0.850 145 Q CB -0.467 28.384 28.738 0.189 0.000 0.901 145 Q HN -0.165 8.180 8.270 0.240 0.069 0.422 146 F N -0.806 119.161 119.950 0.028 0.000 2.113 146 F HA -0.251 4.325 4.527 0.083 0.000 0.297 146 F C 2.134 177.897 175.800 -0.062 0.000 1.103 146 F CA 3.014 61.041 58.000 0.046 0.000 1.248 146 F CB 0.534 39.652 39.000 0.196 0.000 0.999 146 F HN -0.080 8.393 8.300 0.290 0.000 0.475 147 L N -0.787 120.483 121.223 0.077 0.000 2.081 147 L HA -0.560 3.799 4.340 0.033 0.000 0.212 147 L C 2.272 179.015 176.870 -0.212 0.000 1.080 147 L CA 3.404 58.173 54.840 -0.118 0.000 0.754 147 L CB -0.733 41.082 42.059 -0.406 0.000 0.893 147 L HN 0.221 8.490 8.230 0.064 0.000 0.433 148 C N -3.977 115.186 119.300 -0.229 0.000 2.472 148 C HA -0.279 4.245 4.460 -0.170 -0.167 0.278 148 C C 1.064 175.960 174.990 -0.157 0.000 1.447 148 C CA 2.441 61.355 59.018 -0.174 0.000 1.773 148 C CB -0.942 26.736 27.740 -0.102 0.000 1.793 148 C HN -0.175 7.911 8.230 -0.218 0.013 0.544 149 S N -1.791 113.761 115.700 -0.248 0.000 2.524 149 S HA -0.047 4.314 4.470 -0.182 0.000 0.216 149 S C 0.459 174.871 174.600 -0.312 0.000 0.987 149 S CA 0.452 58.477 58.200 -0.291 0.000 0.909 149 S CB 0.054 63.002 63.200 -0.420 0.000 0.781 149 S HN -0.142 7.767 8.310 -0.297 0.223 0.521 150 I N 0.417 120.809 120.570 -0.297 0.000 5.825 150 I HA -0.131 3.920 4.170 -0.198 0.000 0.130 150 I C 0.341 176.403 176.117 -0.091 0.000 1.093 150 I CA 0.946 62.139 61.300 -0.178 0.000 1.332 150 I CB 0.108 38.060 38.000 -0.080 0.000 1.366 150 I HN -0.688 7.183 8.210 -0.289 0.165 0.614 151 E N 1.205 121.380 120.200 -0.043 0.000 2.083 151 E HA -0.073 4.259 4.350 -0.030 0.000 0.193 151 E C 0.073 176.658 176.600 -0.025 0.000 0.950 151 E CA 0.290 56.675 56.400 -0.024 0.000 0.849 151 E CB 0.600 30.300 29.700 -0.000 0.000 0.827 151 E HN -0.007 8.340 8.360 -0.022 0.000 0.465 152 A N 0.379 123.190 122.820 -0.014 0.000 2.555 152 A HA 0.004 4.318 4.320 -0.010 0.000 0.233 152 A C 0.363 177.925 177.584 -0.037 0.000 1.060 152 A CA -0.223 51.805 52.037 -0.015 0.000 0.759 152 A CB 0.454 19.456 19.000 0.003 0.000 0.995 152 A HN -0.423 7.727 8.150 -0.000 0.000 0.506 153 L N 0.000 121.205 121.223 -0.030 0.000 2.949 153 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 153 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 153 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 153 L HN 0.000 8.219 8.230 -0.019 0.000 0.502