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 1jjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEAFCATWKL TNSQNFDEYM KALGVGFATR QVGNVTKPTV IISQEGDKVV DATA SEQUENCE IRTLSTFKNT EISFQLGEEF DETTADDRNC KSVVSLDGDK LVHIQKWDGK DATA SEQUENCE ETNFVREIKD GKMVMTLTFG DVVAVRHYEK A 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 V HA 0.000 4.400 4.120 0.467 0.000 0.244 1 V C 0.000 176.257 176.094 0.272 0.000 1.182 1 V CA 0.000 62.470 62.300 0.283 0.000 1.235 1 V CB 0.000 31.923 31.823 0.167 0.000 1.184 2 E N 2.317 122.609 120.200 0.154 0.000 2.118 2 E HA -0.286 4.131 4.350 0.112 0.000 0.195 2 E C 1.575 178.232 176.600 0.095 0.000 0.992 2 E CA 2.772 59.236 56.400 0.107 0.000 0.804 2 E CB -0.688 29.049 29.700 0.061 0.000 0.741 2 E HN 0.295 8.730 8.360 0.126 0.000 0.458 3 A N -1.057 121.789 122.820 0.043 0.000 2.076 3 A HA -0.194 4.131 4.320 0.009 0.000 0.220 3 A C 0.813 178.402 177.584 0.008 0.000 1.160 3 A CA 1.452 53.470 52.037 -0.033 0.000 0.653 3 A CB -0.703 18.205 19.000 -0.153 0.000 0.801 3 A HN 0.256 8.433 8.150 0.046 0.000 0.455 4 F N -5.501 114.597 119.950 0.248 0.000 2.710 4 F HA -0.038 4.830 4.527 0.568 0.000 0.298 4 F C -0.339 175.726 175.800 0.443 0.000 1.137 4 F CA 0.302 58.525 58.000 0.373 0.000 1.444 4 F CB 0.101 39.206 39.000 0.176 0.000 1.111 4 F HN -0.711 7.576 8.300 0.240 0.157 0.580 5 C N 1.680 121.188 119.300 0.348 0.000 2.311 5 C HA 0.014 4.772 4.460 0.222 -0.166 0.357 5 C C -1.020 173.994 174.990 0.040 0.000 1.086 5 C CA 0.564 59.696 59.018 0.191 0.000 1.486 5 C CB -1.798 26.006 27.740 0.107 0.000 1.974 5 C HN -0.776 7.456 8.230 0.269 0.160 0.508 6 A N 6.259 129.053 122.820 -0.042 0.000 2.566 6 A HA 0.164 4.330 4.320 -0.257 0.000 0.290 6 A C -2.597 174.749 177.584 -0.397 0.000 1.071 6 A CA -0.367 51.435 52.037 -0.392 0.000 0.658 6 A CB 2.386 20.861 19.000 -0.876 0.000 1.285 6 A HN -0.028 8.207 8.150 0.143 0.000 0.427 7 T N 2.613 116.953 114.554 -0.357 0.000 2.727 7 T HA 0.044 4.368 4.350 -0.043 0.000 0.295 7 T C -1.322 173.248 174.700 -0.216 0.000 0.915 7 T CA 1.699 63.691 62.100 -0.180 0.000 1.066 7 T CB -0.230 68.579 68.868 -0.098 0.000 0.891 7 T HN 0.148 8.165 8.240 -0.371 0.000 0.516 8 W N 8.573 129.939 121.300 0.109 0.000 2.294 8 W HA 0.285 5.228 4.660 0.177 -0.177 0.314 8 W C -1.061 175.649 176.519 0.317 0.000 1.044 8 W CA -1.783 55.672 57.345 0.184 0.000 1.284 8 W CB 1.149 30.670 29.460 0.101 0.000 1.231 8 W HN 0.643 8.876 8.180 0.260 0.103 0.419 9 K N 3.541 124.228 120.400 0.479 0.000 2.185 9 K HA 0.480 5.162 4.320 0.346 -0.154 0.269 9 K C -0.910 175.823 176.600 0.221 0.000 0.987 9 K CA -1.573 54.912 56.287 0.330 0.000 0.865 9 K CB 2.929 35.532 32.500 0.172 0.000 1.090 9 K HN 0.801 9.293 8.250 0.403 0.000 0.450 10 L N 6.658 127.860 121.223 -0.035 0.000 2.456 10 L HA -0.032 3.778 4.340 -0.883 0.000 0.277 10 L C -0.147 176.634 176.870 -0.149 0.000 1.124 10 L CA 1.126 55.693 54.840 -0.454 0.000 0.880 10 L CB 0.196 41.928 42.059 -0.546 0.000 1.192 10 L HN 0.025 8.322 8.230 0.112 0.000 0.463 11 T N 4.995 119.495 114.554 -0.091 0.000 3.033 11 T HA 0.043 4.390 4.350 -0.006 0.000 0.248 11 T C 0.130 174.824 174.700 -0.009 0.000 1.040 11 T CA 0.216 62.310 62.100 -0.010 0.000 1.133 11 T CB 1.121 70.012 68.868 0.038 0.000 0.895 11 T HN 0.573 8.644 8.240 -0.119 0.098 0.465 12 N N 1.883 120.592 118.700 0.015 0.000 2.454 12 N HA 0.153 4.899 4.740 0.009 0.000 0.291 12 N C -2.346 173.241 175.510 0.128 0.000 1.079 12 N CA 0.087 53.159 53.050 0.037 0.000 0.893 12 N CB 2.384 40.828 38.487 -0.073 0.000 1.512 12 N HN -0.725 7.662 8.380 0.012 0.000 0.497 13 S N 4.607 120.353 115.700 0.077 0.000 2.474 13 S HA 0.211 4.697 4.470 0.027 0.000 0.320 13 S C -0.615 174.026 174.600 0.069 0.000 1.067 13 S CA -0.974 57.269 58.200 0.071 0.000 1.127 13 S CB 0.446 63.727 63.200 0.134 0.000 0.971 13 S HN 0.322 8.662 8.310 0.050 0.000 0.472 14 Q N 7.015 126.848 119.800 0.054 0.000 2.295 14 Q HA -0.001 4.366 4.340 0.044 0.000 0.259 14 Q C -0.236 175.752 176.000 -0.019 0.000 0.976 14 Q CA -0.736 55.085 55.803 0.030 0.000 0.923 14 Q CB 1.012 29.778 28.738 0.047 0.000 1.185 14 Q HN 0.512 8.720 8.270 0.056 0.096 0.410 15 N N 5.935 124.646 118.700 0.019 0.000 2.608 15 N HA -0.290 4.488 4.740 0.064 0.000 0.273 15 N C -2.116 173.411 175.510 0.028 0.000 1.133 15 N CA 1.062 54.131 53.050 0.031 0.000 0.726 15 N CB -0.644 37.859 38.487 0.028 0.000 0.890 15 N HN 0.795 9.197 8.380 0.036 0.000 0.548 16 F N 2.291 122.228 119.950 -0.023 0.000 2.550 16 F HA 0.207 4.730 4.527 -0.008 0.000 0.312 16 F C -2.712 173.080 175.800 -0.015 0.000 1.256 16 F CA -2.968 55.017 58.000 -0.025 0.000 1.182 16 F CB -0.956 38.009 39.000 -0.058 0.000 1.383 16 F HN 0.471 8.872 8.300 0.168 0.000 0.541 17 D N 0.751 121.300 120.400 0.248 0.000 2.435 17 D HA 0.023 4.734 4.640 0.118 0.000 0.159 17 D C 0.565 176.927 176.300 0.103 0.000 1.452 17 D CA 1.391 55.471 54.000 0.132 0.000 1.417 17 D CB 1.173 42.010 40.800 0.063 0.000 2.058 17 D HN -0.722 7.704 8.370 0.209 0.069 0.311 18 E N 2.670 122.927 120.200 0.095 0.000 2.110 18 E HA -0.291 4.091 4.350 0.054 0.000 0.193 18 E C 1.439 178.083 176.600 0.072 0.000 0.988 18 E CA 2.307 58.753 56.400 0.077 0.000 0.804 18 E CB -0.278 29.469 29.700 0.077 0.000 0.745 18 E HN 0.029 8.447 8.360 0.097 0.000 0.458 19 Y N 0.325 120.621 120.300 -0.007 0.000 2.081 19 Y HA -0.502 4.033 4.550 -0.024 0.000 0.280 19 Y C 1.895 177.737 175.900 -0.095 0.000 1.163 19 Y CA 4.329 62.395 58.100 -0.058 0.000 1.135 19 Y CB -0.037 38.343 38.460 -0.133 0.000 0.970 19 Y HN -0.078 8.626 8.280 0.203 -0.302 0.498 20 M N -2.605 117.012 119.600 0.028 0.000 2.065 20 M HA -0.541 3.869 4.480 -0.116 0.000 0.259 20 M C 2.181 178.412 176.300 -0.114 0.000 1.069 20 M CA 4.004 59.280 55.300 -0.039 0.000 1.110 20 M CB -0.315 32.343 32.600 0.097 0.000 1.328 20 M HN -0.491 7.906 8.290 0.178 0.000 0.405 21 K N -1.098 119.268 120.400 -0.056 0.000 2.063 21 K HA -0.334 3.976 4.320 -0.017 0.000 0.208 21 K C 2.285 178.846 176.600 -0.065 0.000 1.048 21 K CA 2.485 58.752 56.287 -0.033 0.000 0.928 21 K CB -0.339 32.171 32.500 0.017 0.000 0.713 21 K HN -0.594 7.648 8.250 -0.013 0.000 0.442 22 A N -1.557 121.196 122.820 -0.113 0.000 1.898 22 A HA -0.177 4.157 4.320 0.024 0.000 0.216 22 A C 1.697 179.002 177.584 -0.465 0.000 1.181 22 A CA 2.505 54.467 52.037 -0.125 0.000 0.620 22 A CB -0.316 18.681 19.000 -0.005 0.000 0.819 22 A HN -0.018 8.065 8.150 -0.113 0.000 0.442 23 L N -2.698 118.050 121.223 -0.792 0.000 2.265 23 L HA -0.244 3.229 4.340 -1.444 0.000 0.215 23 L C -0.124 176.593 176.870 -0.255 0.000 1.117 23 L CA 1.019 55.356 54.840 -0.838 0.000 0.782 23 L CB 0.686 42.272 42.059 -0.789 0.000 0.914 23 L HN -0.416 7.422 8.230 -0.653 0.000 0.441 24 G N -3.429 105.283 108.800 -0.147 0.000 2.600 24 G HA2 -0.318 3.645 3.960 0.006 0.000 0.251 24 G HA3 -0.318 3.682 3.960 0.066 0.000 0.251 24 G C -0.602 174.274 174.900 -0.039 0.000 1.142 24 G CA -0.486 44.604 45.100 -0.018 0.000 0.994 24 G HN -0.795 7.320 8.290 -0.195 0.058 0.511 25 V N -3.674 116.209 119.914 -0.052 0.000 2.834 25 V HA 0.212 4.650 4.120 -0.055 -0.351 0.301 25 V C 0.594 176.697 176.094 0.014 0.000 1.066 25 V CA -1.818 60.460 62.300 -0.037 0.000 1.052 25 V CB 0.472 32.267 31.823 -0.047 0.000 1.021 25 V HN -0.816 7.329 8.190 -0.075 0.000 0.480 26 G N 1.247 110.057 108.800 0.017 0.000 2.398 26 G HA2 -0.034 3.972 3.960 0.078 0.000 0.246 26 G HA3 -0.034 3.951 3.960 0.043 0.000 0.246 26 G C 0.014 174.962 174.900 0.080 0.000 1.289 26 G CA -0.374 44.760 45.100 0.056 0.000 0.869 26 G HN -0.404 7.882 8.290 -0.006 0.000 0.543 27 F N 5.798 125.733 119.950 -0.026 0.000 2.202 27 F HA -0.489 4.019 4.527 -0.031 0.000 0.301 27 F C 0.883 176.653 175.800 -0.049 0.000 1.082 27 F CA 2.786 60.767 58.000 -0.032 0.000 1.313 27 F CB 0.385 39.370 39.000 -0.025 0.000 1.024 27 F HN 0.450 8.900 8.300 0.250 0.000 0.495 28 A N -1.805 121.053 122.820 0.063 0.000 1.917 28 A HA -0.324 3.951 4.320 -0.076 0.000 0.219 28 A C 2.269 179.760 177.584 -0.154 0.000 1.182 28 A CA 3.235 55.239 52.037 -0.054 0.000 0.633 28 A CB -1.322 17.678 19.000 -0.001 0.000 0.819 28 A HN 0.315 8.547 8.150 0.136 0.000 0.448 29 T N 0.735 115.221 114.554 -0.112 0.000 2.746 29 T HA -0.382 3.887 4.350 -0.135 0.000 0.267 29 T C 1.980 176.571 174.700 -0.183 0.000 1.039 29 T CA 4.247 66.273 62.100 -0.123 0.000 1.142 29 T CB -0.343 68.492 68.868 -0.055 0.000 0.866 29 T HN -0.413 7.791 8.240 -0.060 0.000 0.444 30 R N 1.690 122.047 120.500 -0.239 0.000 2.081 30 R HA -0.215 4.004 4.340 -0.201 0.000 0.235 30 R C 2.560 178.616 176.300 -0.408 0.000 1.131 30 R CA 2.433 58.339 56.100 -0.324 0.000 0.960 30 R CB -1.162 28.909 30.300 -0.383 0.000 0.856 30 R HN -0.764 7.285 8.270 -0.224 0.087 0.436 31 Q N -1.275 118.236 119.800 -0.482 0.000 2.030 31 Q HA -0.301 3.824 4.340 -0.359 0.000 0.204 31 Q C 2.636 178.397 176.000 -0.398 0.000 0.986 31 Q CA 2.761 58.330 55.803 -0.390 0.000 0.843 31 Q CB -0.371 28.177 28.738 -0.316 0.000 0.904 31 Q HN -0.192 7.769 8.270 -0.516 0.000 0.420 32 V N 0.127 119.768 119.914 -0.455 0.000 2.233 32 V HA -0.529 3.085 4.120 -0.843 0.000 0.247 32 V C 1.870 177.700 176.094 -0.439 0.000 1.050 32 V CA 3.894 65.851 62.300 -0.572 0.000 1.010 32 V CB -0.310 31.204 31.823 -0.515 0.000 0.637 32 V HN 0.375 8.331 8.190 -0.391 0.000 0.444 33 G N -3.568 104.985 108.800 -0.412 0.000 2.479 33 G HA2 -0.345 3.130 3.960 -0.808 0.000 0.220 33 G HA3 -0.345 3.229 3.960 -0.644 0.000 0.220 33 G C 0.170 174.525 174.900 -0.908 0.000 1.115 33 G CA 1.874 46.538 45.100 -0.726 0.000 0.757 33 G HN 0.313 8.303 8.290 -0.322 0.107 0.560 34 N N -1.212 117.197 118.700 -0.485 0.000 2.135 34 N HA -0.184 4.364 4.740 -0.320 0.000 0.186 34 N C 1.586 176.942 175.510 -0.256 0.000 1.027 34 N CA 2.161 55.017 53.050 -0.324 0.000 0.849 34 N CB 0.565 38.929 38.487 -0.204 0.000 1.002 34 N HN -0.779 7.308 8.380 -0.406 0.049 0.425 35 V N -5.761 114.011 119.914 -0.237 0.000 2.591 35 V HA 0.064 4.131 4.120 -0.088 0.000 0.249 35 V C 0.744 176.805 176.094 -0.056 0.000 1.053 35 V CA 1.636 63.862 62.300 -0.123 0.000 1.068 35 V CB 0.535 32.305 31.823 -0.088 0.000 0.689 35 V HN -0.700 7.312 8.190 -0.297 0.000 0.462 36 T N 2.576 117.075 114.554 -0.093 0.000 2.859 36 T HA 0.100 4.526 4.350 0.127 0.000 0.281 36 T C -0.857 173.831 174.700 -0.019 0.000 1.005 36 T CA -0.154 61.975 62.100 0.047 0.000 1.025 36 T CB 1.491 70.494 68.868 0.225 0.000 0.977 36 T HN -0.355 7.746 8.240 -0.232 0.000 0.458 37 K N 7.092 127.514 120.400 0.037 0.000 2.285 37 K HA 0.338 4.673 4.320 0.024 0.000 0.286 37 K C -1.441 175.222 176.600 0.106 0.000 1.072 37 K CA -3.026 53.289 56.287 0.047 0.000 0.913 37 K CB 0.839 33.364 32.500 0.041 0.000 1.067 37 K HN 0.147 8.433 8.250 0.061 0.000 0.479 38 P HA 0.143 4.680 4.420 0.196 0.000 0.287 38 P C -1.260 176.216 177.300 0.295 0.000 1.281 38 P CA -0.523 62.722 63.100 0.242 0.000 0.781 38 P CB 0.788 32.684 31.700 0.326 0.000 0.903 39 T N 7.184 121.877 114.554 0.231 0.000 2.762 39 T HA 0.224 4.896 4.350 0.286 -0.150 0.303 39 T C -0.831 174.008 174.700 0.232 0.000 0.977 39 T CA 0.384 62.622 62.100 0.231 0.000 0.961 39 T CB 0.330 69.284 68.868 0.144 0.000 0.944 39 T HN 0.556 8.794 8.240 0.186 0.114 0.481 40 V N 10.230 130.317 119.914 0.289 0.000 2.304 40 V HA 0.178 4.561 4.120 0.177 -0.157 0.262 40 V C -0.872 175.373 176.094 0.252 0.000 1.061 40 V CA -1.028 61.401 62.300 0.215 0.000 0.872 40 V CB -1.081 30.781 31.823 0.064 0.000 1.077 40 V HN 1.173 9.496 8.190 0.396 0.104 0.480 41 I N 9.441 130.112 120.570 0.170 0.000 2.278 41 I HA 0.124 4.553 4.170 0.130 -0.181 0.296 41 I C -0.323 175.876 176.117 0.136 0.000 1.121 41 I CA -0.552 60.826 61.300 0.129 0.000 1.267 41 I CB -0.469 37.568 38.000 0.062 0.000 1.447 41 I HN 1.000 9.196 8.210 0.140 0.098 0.509 42 I N 11.079 131.782 120.570 0.223 0.000 2.379 42 I HA -0.037 4.206 4.170 0.122 0.000 0.290 42 I C -1.385 174.793 176.117 0.103 0.000 1.063 42 I CA 0.292 61.706 61.300 0.190 0.000 1.351 42 I CB -0.466 37.731 38.000 0.328 0.000 1.410 42 I HN 0.330 8.725 8.210 0.307 0.000 0.505 43 S N 7.885 123.596 115.700 0.018 0.000 2.677 43 S HA 0.327 4.800 4.470 0.003 0.000 0.283 43 S C -1.264 173.293 174.600 -0.071 0.000 1.159 43 S CA -1.459 56.730 58.200 -0.017 0.000 1.001 43 S CB 2.319 65.506 63.200 -0.022 0.000 1.032 43 S HN 0.304 8.506 8.310 -0.012 0.101 0.487 44 Q N 7.193 126.957 119.800 -0.059 0.000 2.348 44 Q HA 0.090 4.533 4.340 -0.137 -0.185 0.251 44 Q C 0.026 175.982 176.000 -0.073 0.000 1.113 44 Q CA 0.387 56.139 55.803 -0.085 0.000 0.902 44 Q CB -0.179 28.525 28.738 -0.056 0.000 1.333 44 Q HN 0.566 8.821 8.270 -0.026 0.000 0.457 45 E N 6.151 126.296 120.200 -0.091 0.000 2.028 45 E HA 0.096 4.413 4.350 -0.055 0.000 0.266 45 E C 0.584 177.144 176.600 -0.066 0.000 0.962 45 E CA -0.752 55.605 56.400 -0.071 0.000 0.784 45 E CB -0.186 29.469 29.700 -0.075 0.000 1.114 45 E HN 0.058 8.342 8.360 -0.127 0.000 0.414 46 G N 8.898 117.669 108.800 -0.050 0.000 5.155 46 G HA2 -0.436 3.504 3.960 -0.034 0.000 0.239 46 G HA3 -0.436 3.498 3.960 -0.043 0.000 0.239 46 G C -0.516 174.358 174.900 -0.043 0.000 1.409 46 G CA 1.720 46.794 45.100 -0.042 0.000 0.927 46 G HN 0.417 8.680 8.290 -0.045 0.000 0.710 47 D N 2.581 122.948 120.400 -0.055 0.000 2.760 47 D HA 0.245 4.859 4.640 -0.044 0.000 0.285 47 D C -0.457 175.794 176.300 -0.082 0.000 1.178 47 D CA 0.171 54.138 54.000 -0.054 0.000 1.031 47 D CB 2.465 43.241 40.800 -0.041 0.000 1.544 47 D HN -0.031 8.230 8.370 -0.066 0.070 0.468 48 K N -0.339 119.994 120.400 -0.112 0.000 2.107 48 K HA 0.016 4.239 4.320 -0.162 0.000 0.251 48 K C -0.777 175.656 176.600 -0.277 0.000 1.012 48 K CA -0.701 55.478 56.287 -0.180 0.000 0.920 48 K CB 1.391 33.788 32.500 -0.170 0.000 1.033 48 K HN -0.032 8.159 8.250 -0.098 0.000 0.478 49 V N 1.457 121.081 119.914 -0.484 0.000 2.405 49 V HA -0.116 3.893 4.120 -0.372 -0.111 0.264 49 V C -1.101 174.541 176.094 -0.753 0.000 1.048 49 V CA 0.217 62.128 62.300 -0.649 0.000 0.966 49 V CB 0.100 31.390 31.823 -0.887 0.000 1.015 49 V HN 0.338 8.106 8.190 -0.540 0.098 0.477 50 V N 9.302 128.983 119.914 -0.388 0.000 2.311 50 V HA 0.397 4.546 4.120 -0.300 -0.209 0.275 50 V C -0.780 175.232 176.094 -0.136 0.000 1.022 50 V CA -1.731 60.416 62.300 -0.255 0.000 0.830 50 V CB 0.052 31.778 31.823 -0.161 0.000 1.012 50 V HN 1.080 8.996 8.190 -0.277 0.108 0.452 51 I N 9.126 129.657 120.570 -0.066 0.000 2.325 51 I HA 0.201 4.589 4.170 0.052 -0.186 0.291 51 I C -1.027 175.116 176.117 0.044 0.000 1.019 51 I CA -0.502 60.824 61.300 0.045 0.000 1.302 51 I CB 0.478 38.554 38.000 0.126 0.000 1.401 51 I HN 0.919 9.075 8.210 -0.090 0.000 0.485 52 R N 8.536 129.070 120.500 0.056 0.000 2.239 52 R HA 0.431 4.912 4.340 0.053 -0.109 0.332 52 R C -0.680 175.678 176.300 0.097 0.000 0.988 52 R CA -0.988 55.149 56.100 0.062 0.000 0.859 52 R CB 1.089 31.414 30.300 0.042 0.000 1.148 52 R HN 0.863 9.057 8.270 0.064 0.114 0.482 53 T N 8.509 123.130 114.554 0.112 0.000 2.794 53 T HA 0.149 4.726 4.350 0.162 -0.130 0.304 53 T C -1.579 173.200 174.700 0.132 0.000 0.973 53 T CA 0.869 63.056 62.100 0.145 0.000 0.972 53 T CB 0.054 69.025 68.868 0.173 0.000 0.952 53 T HN 0.912 9.211 8.240 0.098 0.000 0.509 54 L N 8.500 129.801 121.223 0.130 0.000 2.343 54 L HA 0.387 4.783 4.340 0.094 0.000 0.278 54 L C -1.626 175.311 176.870 0.112 0.000 0.996 54 L CA -0.934 53.968 54.840 0.103 0.000 0.831 54 L CB 1.561 43.666 42.059 0.076 0.000 1.232 54 L HN 0.947 9.158 8.230 0.143 0.105 0.413 55 S N 2.023 117.788 115.700 0.109 0.000 2.709 55 S HA 0.538 5.059 4.470 0.085 0.000 0.302 55 S C 0.768 175.401 174.600 0.055 0.000 1.127 55 S CA -1.496 56.766 58.200 0.103 0.000 0.905 55 S CB 2.869 66.160 63.200 0.151 0.000 1.151 55 S HN 0.521 8.897 8.310 0.110 0.000 0.510 56 T N 4.913 119.456 114.554 -0.018 0.000 3.496 56 T HA -0.023 4.229 4.350 -0.163 0.000 0.253 56 T C -0.530 173.893 174.700 -0.461 0.000 1.134 56 T CA 1.335 63.294 62.100 -0.234 0.000 0.993 56 T CB -0.871 67.798 68.868 -0.331 0.000 1.018 56 T HN 0.805 9.059 8.240 0.024 0.000 0.571 57 F N -1.222 118.730 119.950 0.004 0.000 1.827 57 F HA 0.115 4.643 4.527 0.002 0.000 0.264 57 F C -0.882 174.924 175.800 0.011 0.000 1.109 57 F CA 0.672 58.673 58.000 0.001 0.000 1.264 57 F CB 1.527 40.519 39.000 -0.013 0.000 1.648 57 F HN -0.601 7.633 8.300 0.113 0.134 0.513 58 K N 1.939 122.476 120.400 0.227 0.000 2.185 58 K HA 0.255 4.646 4.320 0.118 0.000 0.269 58 K C -1.562 175.107 176.600 0.116 0.000 0.987 58 K CA -0.764 55.606 56.287 0.139 0.000 0.865 58 K CB 0.162 32.734 32.500 0.120 0.000 1.090 58 K HN -0.141 8.280 8.250 0.285 0.000 0.450 59 N N 3.322 122.077 118.700 0.091 0.000 2.519 59 N HA 0.625 5.604 4.740 0.091 -0.185 0.286 59 N C -0.964 174.589 175.510 0.072 0.000 1.079 59 N CA -0.413 52.684 53.050 0.079 0.000 0.878 59 N CB 2.330 40.852 38.487 0.059 0.000 1.375 59 N HN 0.361 8.791 8.380 0.083 0.000 0.514 60 T N 3.572 118.175 114.554 0.082 0.000 2.896 60 T HA 0.398 4.784 4.350 0.061 0.000 0.297 60 T C -2.511 172.233 174.700 0.074 0.000 1.108 60 T CA -1.703 60.443 62.100 0.076 0.000 1.004 60 T CB 1.976 70.896 68.868 0.088 0.000 1.159 60 T HN 0.600 8.897 8.240 0.095 0.000 0.499 61 E N 2.860 123.093 120.200 0.055 0.000 2.356 61 E HA 0.892 5.437 4.350 0.049 -0.166 0.275 61 E C -1.894 174.710 176.600 0.007 0.000 0.904 61 E CA -2.103 54.316 56.400 0.033 0.000 0.757 61 E CB 3.753 33.459 29.700 0.010 0.000 1.232 61 E HN -0.003 8.390 8.360 0.055 0.000 0.442 62 I N -1.573 118.985 120.570 -0.019 0.000 2.478 62 I HA 0.515 4.572 4.170 -0.189 0.000 0.287 62 I C -1.745 174.264 176.117 -0.180 0.000 1.042 62 I CA -1.134 60.094 61.300 -0.120 0.000 1.067 62 I CB 2.677 40.644 38.000 -0.055 0.000 1.233 62 I HN 0.862 9.076 8.210 0.007 0.000 0.431 63 S N 6.227 121.738 115.700 -0.314 0.000 2.438 63 S HA 0.535 4.943 4.470 -0.358 -0.153 0.316 63 S C -0.930 173.462 174.600 -0.347 0.000 1.084 63 S CA -1.641 56.366 58.200 -0.322 0.000 1.107 63 S CB 0.858 63.925 63.200 -0.222 0.000 0.981 63 S HN 0.184 8.269 8.310 -0.376 0.000 0.466 64 F N 0.335 120.105 119.950 -0.299 0.000 2.591 64 F HA 0.496 5.268 4.527 -0.198 -0.364 0.309 64 F C -1.912 173.834 175.800 -0.091 0.000 1.098 64 F CA -1.652 56.223 58.000 -0.209 0.000 0.937 64 F CB 2.362 41.254 39.000 -0.179 0.000 1.250 64 F HN 0.749 8.425 8.300 -0.858 0.109 0.447 65 Q N 2.159 122.006 119.800 0.078 0.000 2.368 65 Q HA 0.120 4.468 4.340 0.014 0.000 0.237 65 Q C -0.470 175.689 176.000 0.265 0.000 0.987 65 Q CA -1.082 54.781 55.803 0.100 0.000 0.896 65 Q CB 1.923 30.698 28.738 0.060 0.000 1.241 65 Q HN -0.227 8.311 8.270 0.127 -0.191 0.485 66 L N 1.809 123.153 121.223 0.200 0.000 2.456 66 L HA -0.231 4.405 4.340 0.262 -0.139 0.277 66 L C 1.482 178.419 176.870 0.111 0.000 1.124 66 L CA 1.411 56.362 54.840 0.185 0.000 0.880 66 L CB -1.238 40.896 42.059 0.125 0.000 1.192 66 L HN 0.295 8.598 8.230 0.121 0.000 0.463 67 G N 3.611 112.465 108.800 0.090 0.000 2.195 67 G HA2 -0.418 3.560 3.960 0.030 0.000 0.224 67 G HA3 -0.418 3.574 3.960 0.053 0.000 0.224 67 G C -0.894 174.056 174.900 0.083 0.000 0.990 67 G CA -0.625 44.512 45.100 0.061 0.000 0.639 67 G HN 0.862 9.203 8.290 0.085 0.000 0.514 68 E N 2.558 122.850 120.200 0.154 0.000 2.351 68 E HA -0.131 4.307 4.350 0.146 0.000 0.266 68 E C -1.015 175.708 176.600 0.205 0.000 1.031 68 E CA 0.025 56.547 56.400 0.205 0.000 0.911 68 E CB 0.674 30.548 29.700 0.290 0.000 0.986 68 E HN -0.364 8.111 8.360 0.193 0.000 0.446 69 E N 8.589 128.855 120.200 0.110 0.000 2.152 69 E HA 0.180 4.652 4.350 -0.133 -0.202 0.285 69 E C -1.050 175.593 176.600 0.073 0.000 1.043 69 E CA -0.749 55.650 56.400 -0.001 0.000 0.839 69 E CB 0.751 30.439 29.700 -0.020 0.000 1.069 69 E HN 0.341 8.762 8.360 0.101 0.000 0.399 70 F N 3.486 123.447 119.950 0.018 0.000 2.569 70 F HA 0.442 4.985 4.527 0.027 0.000 0.312 70 F C -1.615 174.201 175.800 0.027 0.000 1.109 70 F CA -1.985 56.031 58.000 0.027 0.000 0.919 70 F CB 2.311 41.334 39.000 0.038 0.000 1.211 70 F HN 0.294 8.203 8.300 -0.653 0.000 0.446 71 D N 3.884 124.342 120.400 0.096 0.000 2.348 71 D HA -0.011 4.795 4.640 -0.026 -0.181 0.253 71 D C -0.508 175.878 176.300 0.142 0.000 1.161 71 D CA 0.966 55.000 54.000 0.056 0.000 0.876 71 D CB 0.474 41.308 40.800 0.056 0.000 1.160 71 D HN 0.270 8.728 8.370 0.147 0.000 0.459 72 E N 4.768 125.019 120.200 0.085 0.000 2.279 72 E HA 0.288 4.761 4.350 0.205 0.000 0.252 72 E C -0.928 175.700 176.600 0.046 0.000 0.894 72 E CA -1.442 55.042 56.400 0.141 0.000 0.785 72 E CB 2.743 32.565 29.700 0.203 0.000 1.237 72 E HN 0.127 8.431 8.360 0.001 0.056 0.418 73 T N 11.040 125.624 114.554 0.049 0.000 2.775 73 T HA 0.039 4.561 4.350 -0.015 -0.182 0.287 73 T C -0.025 174.679 174.700 0.007 0.000 0.909 73 T CA 0.821 62.929 62.100 0.013 0.000 1.081 73 T CB -0.541 68.341 68.868 0.024 0.000 0.891 73 T HN 0.578 8.863 8.240 0.075 0.000 0.544 74 T N 4.109 118.639 114.554 -0.040 0.000 2.874 74 T HA 0.249 4.610 4.350 0.018 0.000 0.281 74 T C 1.356 176.046 174.700 -0.016 0.000 0.994 74 T CA -2.361 59.719 62.100 -0.032 0.000 1.015 74 T CB 2.342 71.146 68.868 -0.108 0.000 1.028 74 T HN 0.268 8.459 8.240 -0.083 0.000 0.523 75 A N 1.365 124.197 122.820 0.021 0.000 2.084 75 A HA -0.388 3.949 4.320 0.028 0.000 0.221 75 A C 1.441 179.022 177.584 -0.005 0.000 1.161 75 A CA 2.670 54.723 52.037 0.027 0.000 0.653 75 A CB -0.709 18.332 19.000 0.069 0.000 0.802 75 A HN 0.605 8.784 8.150 0.049 0.000 0.457 76 D N -2.819 117.556 120.400 -0.043 0.000 2.190 76 D HA -0.291 4.313 4.640 -0.060 0.000 0.200 76 D C -0.475 175.782 176.300 -0.070 0.000 0.992 76 D CA 1.819 55.769 54.000 -0.084 0.000 0.854 76 D CB 0.200 40.889 40.800 -0.186 0.000 0.936 76 D HN 0.009 8.288 8.370 -0.053 0.060 0.462 77 D N -2.618 117.744 120.400 -0.063 0.000 2.922 77 D HA -0.372 4.248 4.640 -0.034 0.000 0.252 77 D C -2.035 174.220 176.300 -0.075 0.000 1.070 77 D CA 1.012 54.984 54.000 -0.046 0.000 0.813 77 D CB -1.624 39.168 40.800 -0.014 0.000 1.046 77 D HN -0.085 8.074 8.370 -0.061 0.175 0.429 78 R N -1.295 119.130 120.500 -0.126 0.000 2.566 78 R HA 0.248 4.548 4.340 -0.067 0.000 0.271 78 R C -2.569 173.651 176.300 -0.133 0.000 1.071 78 R CA -1.490 54.511 56.100 -0.165 0.000 0.915 78 R CB 3.219 33.265 30.300 -0.424 0.000 1.228 78 R HN -1.084 7.116 8.270 -0.116 0.000 0.449 79 N N 3.748 122.421 118.700 -0.044 0.000 2.420 79 N HA 0.298 5.133 4.740 -0.029 -0.112 0.249 79 N C -0.037 175.476 175.510 0.006 0.000 1.033 79 N CA -0.488 52.554 53.050 -0.013 0.000 0.944 79 N CB -0.263 38.238 38.487 0.023 0.000 1.113 79 N HN 0.120 8.499 8.380 -0.002 0.000 0.502 80 C N 3.209 122.482 119.300 -0.045 0.000 2.329 80 C HA 0.337 5.010 4.460 0.139 -0.130 0.329 80 C C 0.028 174.976 174.990 -0.069 0.000 1.275 80 C CA -2.551 56.462 59.018 -0.008 0.000 1.726 80 C CB 2.899 30.569 27.740 -0.116 0.000 2.291 80 C HN 0.621 8.705 8.230 -0.079 0.098 0.514 81 K N 6.194 126.574 120.400 -0.034 0.000 2.245 81 K HA -0.124 4.213 4.320 -0.141 -0.102 0.281 81 K C -0.971 175.493 176.600 -0.227 0.000 1.079 81 K CA 0.118 56.336 56.287 -0.115 0.000 1.000 81 K CB -1.448 31.024 32.500 -0.047 0.000 1.038 81 K HN 0.835 9.025 8.250 0.056 0.093 0.430 82 S N 5.562 120.963 115.700 -0.497 0.000 2.438 82 S HA 0.673 5.154 4.470 -0.367 -0.231 0.316 82 S C -0.841 173.369 174.600 -0.650 0.000 1.084 82 S CA -0.306 57.508 58.200 -0.644 0.000 1.107 82 S CB 1.393 64.019 63.200 -0.957 0.000 0.981 82 S HN 0.694 8.559 8.310 -0.577 0.099 0.466 83 V N 8.316 128.049 119.914 -0.302 0.000 2.384 83 V HA 0.288 4.523 4.120 -0.159 -0.210 0.287 83 V C -1.530 174.466 176.094 -0.164 0.000 1.020 83 V CA -1.064 61.128 62.300 -0.180 0.000 0.850 83 V CB 1.652 33.412 31.823 -0.105 0.000 0.987 83 V HN 0.839 8.893 8.190 -0.228 0.000 0.436 84 V N 9.331 129.114 119.914 -0.218 0.000 2.417 84 V HA 0.692 4.857 4.120 -0.286 -0.217 0.291 84 V C -0.693 175.284 176.094 -0.195 0.000 1.024 84 V CA -1.191 60.882 62.300 -0.379 0.000 0.861 84 V CB 1.657 32.816 31.823 -1.107 0.000 0.985 84 V HN -0.018 8.088 8.190 -0.140 0.000 0.436 85 S N 5.720 121.339 115.700 -0.135 0.000 2.550 85 S HA 0.282 4.747 4.470 -0.009 0.000 0.270 85 S C -2.062 172.499 174.600 -0.065 0.000 1.145 85 S CA -0.561 57.607 58.200 -0.053 0.000 0.852 85 S CB 3.118 66.302 63.200 -0.027 0.000 1.119 85 S HN 0.040 8.256 8.310 -0.156 0.000 0.465 86 L N 3.718 124.921 121.223 -0.032 0.000 2.313 86 L HA 0.232 4.728 4.340 -0.075 -0.201 0.282 86 L C 0.284 177.154 176.870 0.001 0.000 1.092 86 L CA 0.625 55.449 54.840 -0.028 0.000 0.831 86 L CB 0.344 42.413 42.059 0.018 0.000 1.159 86 L HN 0.420 8.651 8.230 0.000 0.000 0.442 87 D N 5.416 125.817 120.400 0.001 0.000 2.154 87 D HA 0.040 4.686 4.640 0.009 0.000 0.211 87 D C 0.502 176.820 176.300 0.029 0.000 0.977 87 D CA 1.039 55.046 54.000 0.012 0.000 0.869 87 D CB 0.761 41.564 40.800 0.005 0.000 1.022 87 D HN 0.384 8.747 8.370 -0.013 0.000 0.461 88 G N 0.125 108.951 108.800 0.044 0.000 3.446 88 G HA2 0.135 4.126 3.960 0.051 0.000 0.314 88 G HA3 0.135 4.121 3.960 0.043 0.000 0.314 88 G C -0.991 173.957 174.900 0.080 0.000 1.539 88 G CA -0.306 44.826 45.100 0.053 0.000 0.848 88 G HN -0.125 8.192 8.290 0.044 0.000 0.488 89 D N -0.232 120.237 120.400 0.114 0.000 2.751 89 D HA -0.279 4.512 4.640 0.252 0.000 0.233 89 D C -1.798 174.672 176.300 0.283 0.000 1.149 89 D CA 1.291 55.405 54.000 0.189 0.000 0.682 89 D CB 0.020 40.890 40.800 0.117 0.000 1.068 89 D HN 0.071 8.502 8.370 0.102 0.000 0.429 90 K N -5.775 114.748 120.400 0.205 0.000 2.581 90 K HA 0.492 5.176 4.320 0.347 -0.156 0.249 90 K C -2.223 174.335 176.600 -0.071 0.000 0.966 90 K CA -1.369 55.007 56.287 0.147 0.000 0.811 90 K CB 2.543 35.099 32.500 0.094 0.000 1.223 90 K HN -0.737 7.551 8.250 0.128 0.039 0.438 91 L N 6.731 127.753 121.223 -0.335 0.000 2.283 91 L HA 0.181 4.444 4.340 -0.330 -0.121 0.287 91 L C -1.740 175.000 176.870 -0.217 0.000 1.073 91 L CA -0.610 53.965 54.840 -0.441 0.000 0.822 91 L CB 1.098 42.605 42.059 -0.921 0.000 1.186 91 L HN 0.965 8.906 8.230 -0.308 0.104 0.436 92 V N 6.277 126.108 119.914 -0.139 0.000 2.313 92 V HA 0.277 4.600 4.120 -0.023 -0.217 0.278 92 V C -1.417 174.636 176.094 -0.067 0.000 1.017 92 V CA -1.563 60.700 62.300 -0.063 0.000 0.823 92 V CB 0.884 32.684 31.823 -0.038 0.000 1.010 92 V HN 0.987 9.093 8.190 -0.141 0.000 0.443 93 H N 10.201 129.158 119.070 -0.189 0.000 2.872 93 H HA 0.226 4.577 4.556 -0.341 0.000 0.273 93 H C -0.977 174.181 175.328 -0.283 0.000 1.205 93 H CA -2.608 53.253 56.048 -0.312 0.000 1.342 93 H CB -0.682 28.824 29.762 -0.426 0.000 1.469 93 H HN 0.058 8.374 8.280 0.060 0.000 0.487 94 I N 9.589 130.096 120.570 -0.106 0.000 2.291 94 I HA 0.025 4.273 4.170 -0.089 -0.132 0.292 94 I C -1.289 174.726 176.117 -0.171 0.000 1.064 94 I CA 0.062 61.292 61.300 -0.116 0.000 1.269 94 I CB -0.058 37.902 38.000 -0.067 0.000 1.418 94 I HN 0.959 9.129 8.210 -0.067 0.000 0.485 95 Q N 8.931 128.623 119.800 -0.180 0.000 2.347 95 Q HA 0.304 4.524 4.340 -0.200 0.000 0.262 95 Q C -1.324 174.795 176.000 0.198 0.000 0.980 95 Q CA -1.040 54.686 55.803 -0.129 0.000 0.867 95 Q CB 1.713 30.253 28.738 -0.330 0.000 1.242 95 Q HN 0.945 9.137 8.270 -0.130 0.000 0.453 96 K N 5.590 126.087 120.400 0.161 0.000 2.358 96 K HA 0.814 5.397 4.320 0.152 -0.171 0.260 96 K C -1.515 175.256 176.600 0.285 0.000 0.956 96 K CA -0.982 55.410 56.287 0.175 0.000 0.834 96 K CB 2.544 35.057 32.500 0.021 0.000 1.102 96 K HN 0.607 8.754 8.250 0.014 0.112 0.431 97 W N 3.564 124.844 121.300 -0.034 0.000 3.439 97 W HA 0.453 5.095 4.660 -0.030 0.000 0.323 97 W C -1.922 174.594 176.519 -0.005 0.000 1.174 97 W CA -0.438 56.893 57.345 -0.023 0.000 1.224 97 W CB 2.444 31.890 29.460 -0.024 0.000 1.348 97 W HN 0.805 8.940 8.180 -0.076 0.000 0.498 98 D N 4.120 124.465 120.400 -0.091 0.000 2.911 98 D HA -0.450 4.151 4.640 -0.065 0.000 0.227 98 D C 0.624 176.789 176.300 -0.226 0.000 1.164 98 D CA 0.944 54.855 54.000 -0.147 0.000 0.782 98 D CB -0.804 39.935 40.800 -0.100 0.000 1.094 98 D HN 0.530 8.928 8.370 0.048 0.000 0.425 99 G N -5.628 103.038 108.800 -0.224 0.000 2.253 99 G HA2 -0.454 3.401 3.960 -0.175 0.000 0.251 99 G HA3 -0.454 3.389 3.960 -0.195 0.000 0.251 99 G C -0.360 174.335 174.900 -0.343 0.000 0.998 99 G CA 0.054 45.014 45.100 -0.233 0.000 0.621 99 G HN -0.090 8.043 8.290 -0.193 0.041 0.524 100 K N 1.984 122.023 120.400 -0.602 0.000 2.144 100 K HA 0.148 4.170 4.320 -0.495 0.000 0.270 100 K C -1.602 174.566 176.600 -0.720 0.000 1.005 100 K CA -0.506 55.320 56.287 -0.770 0.000 0.932 100 K CB 1.156 32.921 32.500 -1.224 0.000 1.021 100 K HN -0.133 7.506 8.250 -0.715 0.182 0.462 101 E N 1.822 121.817 120.200 -0.341 0.000 2.293 101 E HA 0.839 5.474 4.350 0.117 -0.215 0.270 101 E C -1.143 175.641 176.600 0.307 0.000 0.879 101 E CA -1.771 54.632 56.400 0.005 0.000 0.756 101 E CB 4.020 33.697 29.700 -0.039 0.000 1.208 101 E HN 0.202 8.360 8.360 -0.337 0.000 0.428 102 T N 4.829 119.684 114.554 0.502 0.000 2.876 102 T HA 0.750 5.496 4.350 0.411 -0.150 0.289 102 T C -2.014 172.837 174.700 0.251 0.000 1.014 102 T CA -1.766 60.613 62.100 0.466 0.000 0.986 102 T CB 2.726 71.989 68.868 0.657 0.000 1.021 102 T HN 0.162 8.690 8.240 0.481 0.000 0.458 103 N N 5.559 124.404 118.700 0.241 0.000 2.314 103 N HA 0.753 5.759 4.740 0.035 -0.245 0.294 103 N C -1.604 174.082 175.510 0.294 0.000 1.029 103 N CA -1.745 51.396 53.050 0.151 0.000 0.845 103 N CB 2.786 41.313 38.487 0.066 0.000 1.321 103 N HN 0.167 8.725 8.380 0.296 0.000 0.481 104 F N 1.007 120.934 119.950 -0.039 0.000 2.313 104 F HA 0.220 4.821 4.527 -0.086 -0.126 0.369 104 F C 0.027 175.785 175.800 -0.069 0.000 1.109 104 F CA -3.691 54.271 58.000 -0.064 0.000 1.132 104 F CB -0.496 38.469 39.000 -0.058 0.000 1.291 104 F HN 0.181 8.443 8.300 0.121 0.111 0.496 105 V N 6.690 126.649 119.914 0.076 0.000 2.338 105 V HA -0.079 4.044 4.120 0.005 0.000 0.255 105 V C -0.591 175.493 176.094 -0.017 0.000 1.082 105 V CA 0.189 62.497 62.300 0.014 0.000 0.951 105 V CB -0.685 31.142 31.823 0.007 0.000 1.102 105 V HN 0.976 9.103 8.190 0.055 0.096 0.489 106 R N 8.869 129.343 120.500 -0.042 0.000 2.210 106 R HA 0.171 4.616 4.340 -0.060 -0.141 0.338 106 R C -1.376 175.003 176.300 0.132 0.000 1.062 106 R CA -0.658 55.416 56.100 -0.042 0.000 0.902 106 R CB 0.073 30.273 30.300 -0.168 0.000 1.050 106 R HN 0.865 8.995 8.270 -0.066 0.101 0.461 107 E N 3.598 123.874 120.200 0.127 0.000 2.234 107 E HA 0.514 5.066 4.350 0.337 0.000 0.266 107 E C -1.564 175.054 176.600 0.029 0.000 0.877 107 E CA -2.346 54.150 56.400 0.160 0.000 0.758 107 E CB 3.438 33.186 29.700 0.079 0.000 1.170 107 E HN 0.375 8.643 8.360 0.022 0.105 0.415 108 I N 3.785 124.309 120.570 -0.078 0.000 2.347 108 I HA 0.090 4.341 4.170 -0.154 -0.173 0.294 108 I C -0.293 175.797 176.117 -0.044 0.000 1.090 108 I CA -1.457 59.748 61.300 -0.158 0.000 1.314 108 I CB -2.137 35.669 38.000 -0.324 0.000 1.423 108 I HN 0.624 8.811 8.210 -0.038 0.000 0.503 109 K N 9.369 129.769 120.400 0.001 0.000 2.300 109 K HA 0.075 4.407 4.320 0.019 0.000 0.264 109 K C -0.782 175.845 176.600 0.044 0.000 1.083 109 K CA -1.642 54.662 56.287 0.029 0.000 0.958 109 K CB 0.122 32.651 32.500 0.049 0.000 1.318 109 K HN 0.704 8.852 8.250 0.001 0.103 0.448 110 D N 7.943 128.362 120.400 0.031 0.000 2.812 110 D HA -0.304 4.351 4.640 0.026 0.000 0.237 110 D C 0.150 176.488 176.300 0.062 0.000 1.162 110 D CA 0.570 54.593 54.000 0.038 0.000 0.740 110 D CB -0.579 40.241 40.800 0.035 0.000 1.000 110 D HN 0.504 8.885 8.370 0.018 0.000 0.416 111 G N -2.637 106.207 108.800 0.073 0.000 2.189 111 G HA2 -0.440 3.604 3.960 0.140 0.000 0.267 111 G HA3 -0.440 3.585 3.960 0.108 0.000 0.267 111 G C -1.293 173.781 174.900 0.290 0.000 0.975 111 G CA 0.125 45.310 45.100 0.141 0.000 0.644 111 G HN 0.165 8.481 8.290 0.043 0.000 0.537 112 K N -0.561 119.970 120.400 0.219 0.000 2.358 112 K HA 0.362 5.061 4.320 0.478 -0.092 0.260 112 K C -1.664 174.963 176.600 0.046 0.000 0.956 112 K CA -1.737 54.702 56.287 0.255 0.000 0.834 112 K CB 1.948 34.565 32.500 0.194 0.000 1.102 112 K HN -0.698 7.432 8.250 0.132 0.199 0.431 113 M N 7.764 127.234 119.600 -0.216 0.000 2.264 113 M HA 0.026 4.472 4.480 -0.317 -0.155 0.340 113 M C -1.651 174.575 176.300 -0.123 0.000 1.420 113 M CA -0.095 54.944 55.300 -0.435 0.000 1.254 113 M CB 0.794 32.624 32.600 -1.284 0.000 1.575 113 M HN 0.737 9.010 8.290 -0.028 0.000 0.452 114 V N 8.913 128.783 119.914 -0.074 0.000 2.356 114 V HA 0.005 4.035 4.120 -0.151 0.000 0.258 114 V C -1.054 174.970 176.094 -0.116 0.000 1.065 114 V CA -0.319 61.914 62.300 -0.112 0.000 0.935 114 V CB -0.213 31.547 31.823 -0.105 0.000 1.061 114 V HN 1.052 9.104 8.190 -0.065 0.100 0.484 115 M N 10.864 130.406 119.600 -0.096 0.000 2.135 115 M HA 0.181 4.747 4.480 -0.105 -0.149 0.345 115 M C -1.523 174.656 176.300 -0.202 0.000 1.340 115 M CA -0.470 54.760 55.300 -0.117 0.000 1.162 115 M CB 1.116 33.684 32.600 -0.053 0.000 1.570 115 M HN 0.852 9.118 8.290 -0.039 0.000 0.454 116 T N 10.810 125.267 114.554 -0.162 0.000 2.811 116 T HA 0.370 4.759 4.350 -0.216 -0.169 0.309 116 T C -0.898 173.700 174.700 -0.169 0.000 1.005 116 T CA 0.181 62.181 62.100 -0.167 0.000 0.955 116 T CB -0.189 68.621 68.868 -0.097 0.000 0.970 116 T HN 0.907 8.967 8.240 -0.106 0.116 0.496 117 L N 9.636 130.658 121.223 -0.334 0.000 2.302 117 L HA 0.266 4.655 4.340 -0.171 -0.151 0.285 117 L C -0.649 176.168 176.870 -0.089 0.000 1.090 117 L CA -0.525 54.077 54.840 -0.397 0.000 0.866 117 L CB -0.920 40.440 42.059 -1.164 0.000 1.244 117 L HN 1.139 9.024 8.230 -0.403 0.103 0.435 118 T N 5.161 119.789 114.554 0.124 0.000 2.729 118 T HA 0.224 4.817 4.350 0.200 -0.124 0.296 118 T C -0.712 174.229 174.700 0.402 0.000 0.928 118 T CA -1.108 61.120 62.100 0.213 0.000 1.045 118 T CB 0.660 69.594 68.868 0.110 0.000 0.902 118 T HN 0.412 8.724 8.240 0.120 0.000 0.500 119 F N 12.598 132.718 119.950 0.284 0.000 2.395 119 F HA 0.405 5.028 4.527 0.160 0.000 0.347 119 F C -0.125 175.719 175.800 0.072 0.000 1.157 119 F CA -2.494 55.597 58.000 0.151 0.000 1.272 119 F CB 0.026 39.036 39.000 0.016 0.000 1.607 119 F HN 0.705 9.211 8.300 0.517 0.105 0.571 120 G N 7.283 116.024 108.800 -0.098 0.000 2.646 120 G HA2 -0.644 3.261 3.960 -0.091 0.000 0.324 120 G HA3 -0.644 3.180 3.960 -0.227 0.000 0.324 120 G C 0.644 175.527 174.900 -0.029 0.000 1.195 120 G CA 1.700 46.727 45.100 -0.122 0.000 0.976 120 G HN -0.069 8.182 8.290 0.017 0.049 0.546 121 D N 5.634 126.011 120.400 -0.039 0.000 2.355 121 D HA 0.056 4.704 4.640 0.013 0.000 0.218 121 D C 0.348 176.687 176.300 0.065 0.000 1.004 121 D CA 0.488 54.493 54.000 0.010 0.000 0.880 121 D CB 0.289 41.085 40.800 -0.008 0.000 0.911 121 D HN 0.082 8.394 8.370 -0.097 0.000 0.528 122 V N 3.169 123.160 119.914 0.129 0.000 2.322 122 V HA -0.025 4.185 4.120 0.150 0.000 0.258 122 V C -1.785 174.468 176.094 0.265 0.000 1.074 122 V CA 0.123 62.548 62.300 0.209 0.000 0.909 122 V CB -0.107 31.886 31.823 0.283 0.000 1.090 122 V HN -0.480 7.626 8.190 0.110 0.150 0.486 123 V N 8.965 128.970 119.914 0.151 0.000 2.357 123 V HA 0.440 4.822 4.120 0.093 -0.206 0.284 123 V C -1.037 175.047 176.094 -0.016 0.000 1.018 123 V CA -1.600 60.742 62.300 0.071 0.000 0.841 123 V CB 1.501 33.342 31.823 0.030 0.000 0.991 123 V HN -0.227 8.029 8.190 0.111 0.000 0.437 124 A N 8.444 131.157 122.820 -0.178 0.000 2.304 124 A HA 0.444 4.769 4.320 -0.169 -0.107 0.323 124 A C -1.863 175.534 177.584 -0.312 0.000 1.195 124 A CA -1.698 50.161 52.037 -0.297 0.000 0.826 124 A CB 2.677 21.325 19.000 -0.587 0.000 1.184 124 A HN 0.724 8.625 8.150 -0.237 0.107 0.496 125 V N 6.090 125.871 119.914 -0.222 0.000 2.293 125 V HA 0.383 4.484 4.120 -0.293 -0.157 0.275 125 V C -1.137 174.769 176.094 -0.312 0.000 1.021 125 V CA -0.535 61.610 62.300 -0.259 0.000 0.815 125 V CB 0.585 32.306 31.823 -0.169 0.000 1.025 125 V HN 0.287 8.267 8.190 -0.167 0.109 0.448 126 R N 6.953 127.241 120.500 -0.353 0.000 2.310 126 R HA 0.605 5.026 4.340 -0.159 -0.177 0.324 126 R C -1.224 174.927 176.300 -0.249 0.000 0.955 126 R CA -1.845 54.099 56.100 -0.261 0.000 0.830 126 R CB 2.198 32.351 30.300 -0.246 0.000 1.154 126 R HN 0.917 8.880 8.270 -0.337 0.105 0.458 127 H N 5.273 124.270 119.070 -0.121 0.000 2.787 127 H HA 0.274 4.854 4.556 0.040 0.000 0.275 127 H C -0.986 174.328 175.328 -0.023 0.000 1.183 127 H CA -0.280 55.753 56.048 -0.025 0.000 1.290 127 H CB -0.302 29.450 29.762 -0.017 0.000 1.438 127 H HN 0.921 9.131 8.280 0.060 0.106 0.487 128 Y N 4.714 125.074 120.300 0.100 0.000 2.313 128 Y HA 0.320 5.183 4.550 0.215 -0.184 0.332 128 Y C -0.742 175.378 175.900 0.368 0.000 1.071 128 Y CA 0.109 58.326 58.100 0.196 0.000 1.169 128 Y CB 1.097 39.623 38.460 0.109 0.000 1.192 128 Y HN 0.740 9.204 8.280 0.307 0.000 0.487 129 E N 1.249 121.770 120.200 0.534 0.000 2.263 129 E HA 0.459 5.151 4.350 0.570 0.000 0.264 129 E C -0.790 176.004 176.600 0.323 0.000 0.923 129 E CA -2.211 54.459 56.400 0.451 0.000 0.802 129 E CB 4.277 34.114 29.700 0.229 0.000 1.228 129 E HN 0.495 9.115 8.360 0.434 0.000 0.417 130 K N 1.993 122.411 120.400 0.031 0.000 2.278 130 K HA -0.002 4.126 4.320 -0.596 -0.166 0.289 130 K C -0.003 176.518 176.600 -0.132 0.000 1.080 130 K CA 0.697 56.799 56.287 -0.307 0.000 0.934 130 K CB -0.979 31.272 32.500 -0.415 0.000 1.093 130 K HN 0.436 8.750 8.250 0.107 0.000 0.459 131 A N 0.000 122.762 122.820 -0.096 0.000 2.254 131 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 131 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 131 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 131 A HN 0.000 7.968 8.150 -0.136 0.100 0.486