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 1f2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAGQNGHEE WVGSAYLFVE SSLDKVVLSD AYAHPQQKVA VYRALQAALA DATA SEQUENCE ESGGSPDVLQ MLKIHRSDPQ LIVQLRFCGR QPCGRFLRAY REGALRAALQ DATA SEQUENCE RSLAAALAQH SVPLQLELRA GAERLDALLA DEERCLSCIL AQQPDRLRDE DATA SEQUENCE ELAELEDALR NLKCGSGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 3.605 126.425 122.820 -0.001 0.000 2.295 2 A HA 0.610 4.930 4.320 0.000 0.000 0.318 2 A C -1.411 176.173 177.584 -0.001 0.000 1.134 2 A CA -0.062 51.975 52.037 -0.001 0.000 0.827 2 A CB 1.010 20.010 19.000 -0.001 0.000 1.136 2 A HN 0.373 8.522 8.150 -0.001 0.000 0.493 3 A N 0.194 123.014 122.820 0.000 0.000 2.583 3 A HA -0.014 4.306 4.320 0.000 0.000 0.292 3 A C -1.173 176.412 177.584 0.003 0.000 1.045 3 A CA 0.163 52.201 52.037 0.001 0.000 0.672 3 A CB 0.812 19.813 19.000 0.001 0.000 1.283 3 A HN -0.118 8.033 8.150 0.001 0.000 0.419 4 G N -0.527 108.276 108.800 0.004 0.000 3.353 4 G HA2 0.263 4.226 3.960 0.005 0.000 0.127 4 G HA3 0.263 4.226 3.960 0.006 0.000 0.127 4 G C -0.641 174.264 174.900 0.009 0.000 1.167 4 G CA 0.081 45.184 45.100 0.006 0.000 1.459 4 G HN 0.628 8.921 8.290 0.004 0.000 0.702 5 Q N 1.117 120.924 119.800 0.011 0.000 2.317 5 Q HA 0.126 4.476 4.340 0.016 0.000 0.229 5 Q C -1.117 174.894 176.000 0.020 0.000 0.984 5 Q CA -0.515 55.298 55.803 0.017 0.000 0.911 5 Q CB 1.132 29.883 28.738 0.021 0.000 1.217 5 Q HN -0.153 8.123 8.270 0.011 0.000 0.501 6 N N 0.503 119.219 118.700 0.026 0.000 2.401 6 N HA 0.014 4.766 4.740 0.020 0.000 0.255 6 N C -0.299 175.238 175.510 0.045 0.000 1.110 6 N CA -0.227 52.841 53.050 0.030 0.000 0.949 6 N CB 0.082 38.588 38.487 0.032 0.000 1.110 6 N HN 0.134 8.530 8.380 0.027 0.000 0.490 7 G N 3.935 112.748 108.800 0.022 0.000 2.527 7 G HA2 -0.095 3.888 3.960 0.039 0.000 0.248 7 G HA3 -0.095 3.829 3.960 -0.060 0.000 0.248 7 G C -0.396 174.513 174.900 0.014 0.000 1.231 7 G CA -0.055 45.043 45.100 -0.004 0.000 0.838 7 G HN 0.591 8.886 8.290 0.008 0.000 0.570 8 H N 0.440 119.520 119.070 0.016 0.000 2.439 8 H HA -0.087 4.481 4.556 0.020 0.000 0.299 8 H C -0.034 175.314 175.328 0.032 0.000 1.033 8 H CA -0.134 55.927 56.048 0.021 0.000 1.348 8 H CB 0.475 30.248 29.762 0.019 0.000 1.449 8 H HN -0.113 8.060 8.280 -0.177 0.000 0.544 9 E N -0.502 119.278 120.200 -0.700 0.000 2.202 9 E HA -0.384 3.750 4.350 -0.360 0.000 0.169 9 E C -1.164 175.458 176.600 0.037 0.000 1.536 9 E CA 0.512 56.743 56.400 -0.281 0.000 0.664 9 E CB -1.997 27.611 29.700 -0.155 0.000 1.064 9 E HN 0.418 7.749 8.360 -1.714 0.000 0.327 10 E N -0.765 119.559 120.200 0.205 0.000 2.109 10 E HA 0.103 4.559 4.350 0.176 0.000 0.278 10 E C -1.063 175.722 176.600 0.309 0.000 0.954 10 E CA -0.311 56.226 56.400 0.229 0.000 0.779 10 E CB 0.928 30.771 29.700 0.238 0.000 1.093 10 E HN -0.313 8.257 8.360 0.350 0.000 0.401 11 W N 7.246 128.559 121.300 0.023 0.000 2.517 11 W HA 0.286 4.946 4.660 0.001 0.000 0.301 11 W C -2.825 173.702 176.519 0.013 0.000 1.002 11 W CA -0.829 56.520 57.345 0.006 0.000 1.415 11 W CB 1.133 30.589 29.460 -0.006 0.000 1.275 11 W HN 0.500 8.846 8.180 0.277 0.000 0.413 12 V N 6.427 126.491 119.914 0.250 0.000 2.932 12 V HA 0.534 4.529 4.120 -0.550 -0.205 0.307 12 V C -2.061 174.022 176.094 -0.018 0.000 1.147 12 V CA -1.710 60.484 62.300 -0.176 0.000 0.951 12 V CB 2.349 34.133 31.823 -0.066 0.000 1.031 12 V HN -0.066 8.441 8.190 0.528 0.000 0.426 13 G N 4.048 112.770 108.800 -0.129 0.000 2.548 13 G HA2 0.413 4.468 3.960 0.031 0.000 0.301 13 G HA3 0.413 4.621 3.960 0.093 -0.192 0.301 13 G C -2.746 172.132 174.900 -0.037 0.000 1.349 13 G CA 0.062 45.163 45.100 0.002 0.000 0.792 13 G HN -0.338 7.806 8.290 -0.243 0.000 0.481 14 S N -0.305 115.354 115.700 -0.068 0.000 2.513 14 S HA 1.032 5.661 4.470 -0.097 -0.217 0.299 14 S C -1.637 172.815 174.600 -0.246 0.000 1.087 14 S CA -1.138 56.971 58.200 -0.152 0.000 1.012 14 S CB 3.306 66.382 63.200 -0.207 0.000 1.044 14 S HN -0.359 7.919 8.310 -0.053 0.000 0.485 15 A N 2.503 125.158 122.820 -0.274 0.000 2.435 15 A HA 0.419 4.575 4.320 -0.272 0.000 0.304 15 A C -2.321 175.015 177.584 -0.412 0.000 1.064 15 A CA -1.441 50.430 52.037 -0.277 0.000 0.727 15 A CB 3.659 22.610 19.000 -0.081 0.000 1.284 15 A HN 0.072 8.098 8.150 -0.207 0.000 0.415 16 Y N -0.678 119.555 120.300 -0.112 0.000 2.341 16 Y HA 0.321 4.925 4.550 -0.127 -0.130 0.337 16 Y C -1.245 174.363 175.900 -0.487 0.000 1.014 16 Y CA -0.963 56.999 58.100 -0.230 0.000 1.111 16 Y CB 2.076 40.413 38.460 -0.206 0.000 1.194 16 Y HN -0.268 7.957 8.280 -0.091 0.000 0.462 17 L N 1.637 122.713 121.223 -0.245 0.000 2.346 17 L HA 0.857 5.226 4.340 -0.392 -0.264 0.276 17 L C -1.097 175.584 176.870 -0.315 0.000 1.006 17 L CA -1.246 53.413 54.840 -0.302 0.000 0.817 17 L CB 3.736 45.809 42.059 0.024 0.000 1.272 17 L HN 0.019 8.230 8.230 -0.032 0.000 0.421 18 F N 3.236 123.273 119.950 0.145 0.000 2.411 18 F HA 0.699 5.498 4.527 0.067 -0.232 0.352 18 F C -0.400 175.436 175.800 0.061 0.000 1.123 18 F CA -2.802 55.249 58.000 0.085 0.000 1.044 18 F CB 1.360 40.405 39.000 0.076 0.000 1.135 18 F HN -0.036 8.135 8.300 -0.216 0.000 0.461 19 V N 3.533 123.562 119.914 0.192 0.000 2.409 19 V HA 0.723 5.123 4.120 0.092 -0.224 0.291 19 V C -1.182 174.964 176.094 0.086 0.000 1.020 19 V CA -1.623 60.733 62.300 0.093 0.000 0.848 19 V CB 1.582 33.414 31.823 0.015 0.000 0.990 19 V HN 0.324 8.626 8.190 0.187 0.000 0.430 20 E N 6.657 126.907 120.200 0.083 0.000 2.356 20 E HA 0.480 4.880 4.350 0.082 0.000 0.275 20 E C -1.051 175.586 176.600 0.062 0.000 0.904 20 E CA -1.564 54.881 56.400 0.075 0.000 0.757 20 E CB 3.880 33.621 29.700 0.069 0.000 1.232 20 E HN -0.463 7.944 8.360 0.078 0.000 0.442 21 S N 2.895 118.632 115.700 0.062 0.000 2.605 21 S HA 0.119 4.754 4.470 0.046 -0.137 0.217 21 S C 0.005 174.629 174.600 0.040 0.000 0.958 21 S CA 0.354 58.585 58.200 0.051 0.000 0.919 21 S CB 0.442 63.677 63.200 0.058 0.000 0.780 21 S HN 0.616 8.969 8.310 0.071 0.000 0.507 22 S N -1.386 114.337 115.700 0.038 0.000 3.521 22 S HA -0.289 4.197 4.470 0.027 0.000 0.328 22 S C -1.360 173.255 174.600 0.026 0.000 1.165 22 S CA 1.512 59.729 58.200 0.029 0.000 0.941 22 S CB -0.822 62.394 63.200 0.027 0.000 0.951 22 S HN 0.054 8.315 8.310 0.043 0.075 0.539 23 L N -0.290 120.950 121.223 0.028 0.000 2.362 23 L HA 0.162 4.512 4.340 0.017 0.000 0.275 23 L C -1.053 175.828 176.870 0.018 0.000 0.998 23 L CA -0.586 54.267 54.840 0.022 0.000 0.820 23 L CB 1.394 43.469 42.059 0.027 0.000 1.270 23 L HN -0.879 7.344 8.230 0.035 0.028 0.415 24 D N 1.773 122.179 120.400 0.010 0.000 2.349 24 D HA 0.107 4.754 4.640 0.011 0.000 0.214 24 D C 0.367 176.669 176.300 0.003 0.000 1.063 24 D CA 1.017 55.022 54.000 0.007 0.000 0.847 24 D CB 0.352 41.153 40.800 0.002 0.000 0.933 24 D HN 0.276 8.649 8.370 0.006 0.000 0.513 25 K N -1.470 118.930 120.400 0.000 0.000 2.356 25 K HA -0.011 4.305 4.320 -0.008 0.000 0.195 25 K C -0.704 175.897 176.600 0.001 0.000 1.037 25 K CA 0.236 56.520 56.287 -0.006 0.000 1.014 25 K CB 0.848 33.337 32.500 -0.019 0.000 0.815 25 K HN -0.233 7.961 8.250 0.002 0.057 0.507 26 V N 1.047 120.967 119.914 0.011 0.000 2.487 26 V HA 0.063 4.187 4.120 0.008 0.000 0.298 26 V C -0.841 175.269 176.094 0.027 0.000 1.028 26 V CA -0.875 61.434 62.300 0.016 0.000 0.860 26 V CB 1.801 33.636 31.823 0.021 0.000 0.991 26 V HN -0.567 7.596 8.190 0.014 0.035 0.427 27 V N 8.290 128.218 119.914 0.024 0.000 2.162 27 V HA 0.168 4.316 4.120 0.047 0.000 0.255 27 V C 0.036 176.164 176.094 0.057 0.000 1.304 27 V CA -0.808 61.516 62.300 0.040 0.000 1.198 27 V CB -2.326 29.514 31.823 0.027 0.000 1.333 27 V HN 0.670 8.868 8.190 0.013 0.000 0.493 28 L N 4.039 125.316 121.223 0.090 0.000 2.083 28 L HA -0.427 3.942 4.340 0.047 0.000 0.209 28 L C 1.349 178.384 176.870 0.275 0.000 1.083 28 L CA 2.949 57.876 54.840 0.144 0.000 0.752 28 L CB -0.414 41.776 42.059 0.219 0.000 0.899 28 L HN -0.638 7.607 8.230 0.086 0.038 0.433 29 S N -3.082 112.783 115.700 0.275 0.000 2.383 29 S HA -0.459 4.303 4.470 0.486 0.000 0.229 29 S C 1.353 176.113 174.600 0.268 0.000 1.030 29 S CA 2.964 61.361 58.200 0.328 0.000 1.002 29 S CB -0.558 62.742 63.200 0.167 0.000 0.829 29 S HN 0.079 8.503 8.310 0.190 0.000 0.467 30 D N 1.171 121.657 120.400 0.144 0.000 2.144 30 D HA -0.230 4.468 4.640 0.098 0.000 0.199 30 D C 2.039 178.372 176.300 0.056 0.000 0.984 30 D CA 2.536 56.589 54.000 0.088 0.000 0.834 30 D CB -0.168 40.660 40.800 0.047 0.000 0.955 30 D HN -0.517 7.914 8.370 0.119 0.010 0.465 31 A N -0.739 122.068 122.820 -0.022 0.000 1.940 31 A HA -0.224 4.027 4.320 -0.116 0.000 0.219 31 A C 1.911 179.386 177.584 -0.183 0.000 1.176 31 A CA 2.611 54.546 52.037 -0.171 0.000 0.631 31 A CB -0.764 18.030 19.000 -0.342 0.000 0.814 31 A HN -0.717 7.332 8.150 -0.003 0.099 0.446 32 Y N -4.074 116.268 120.300 0.071 0.000 2.616 32 Y HA -0.258 4.345 4.550 0.088 0.000 0.296 32 Y C 1.198 177.150 175.900 0.087 0.000 1.154 32 Y CA 1.737 59.886 58.100 0.082 0.000 1.325 32 Y CB -1.077 37.430 38.460 0.078 0.000 1.007 32 Y HN -0.781 7.437 8.280 0.058 0.097 0.542 33 A N -2.171 120.766 122.820 0.195 0.000 1.908 33 A HA -0.312 4.092 4.320 0.140 0.000 0.218 33 A C -0.042 177.633 177.584 0.152 0.000 1.181 33 A CA 1.386 53.513 52.037 0.151 0.000 0.627 33 A CB 0.007 19.080 19.000 0.120 0.000 0.818 33 A HN -0.483 7.563 8.150 0.162 0.201 0.445 34 H N -0.450 118.639 119.070 0.032 0.000 2.897 34 H HA 0.053 4.617 4.556 0.013 0.000 0.347 34 H C -0.259 175.084 175.328 0.026 0.000 1.068 34 H CA -1.216 54.842 56.048 0.016 0.000 1.426 34 H CB 1.248 31.006 29.762 -0.007 0.000 1.410 34 H HN -0.813 7.596 8.280 0.228 0.008 0.597 35 P HA -0.140 4.229 4.420 -0.085 0.000 0.216 35 P C 1.466 178.697 177.300 -0.116 0.000 1.153 35 P CA 2.784 65.776 63.100 -0.180 0.000 0.844 35 P CB 0.568 32.129 31.700 -0.232 0.000 0.787 36 Q N -1.447 118.261 119.800 -0.153 0.000 2.084 36 Q HA -0.366 3.959 4.340 -0.026 0.000 0.202 36 Q C 2.676 178.718 176.000 0.070 0.000 0.978 36 Q CA 3.634 59.436 55.803 -0.001 0.000 0.844 36 Q CB -0.857 27.930 28.738 0.081 0.000 0.898 36 Q HN 0.164 8.194 8.270 -0.400 0.000 0.426 37 Q N -1.271 118.604 119.800 0.125 0.000 2.119 37 Q HA -0.324 4.065 4.340 0.081 0.000 0.201 37 Q C 2.104 178.195 176.000 0.151 0.000 0.972 37 Q CA 3.070 58.937 55.803 0.106 0.000 0.847 37 Q CB -0.345 28.435 28.738 0.071 0.000 0.903 37 Q HN 0.033 8.405 8.270 0.182 0.007 0.433 38 K N 0.766 121.259 120.400 0.155 0.000 2.032 38 K HA -0.315 4.182 4.320 0.296 0.000 0.209 38 K C 2.505 179.228 176.600 0.204 0.000 1.048 38 K CA 3.306 59.716 56.287 0.205 0.000 0.927 38 K CB -0.148 32.426 32.500 0.124 0.000 0.712 38 K HN -0.619 7.616 8.250 0.114 0.083 0.441 39 V N -0.359 119.604 119.914 0.081 0.000 2.307 39 V HA -0.519 3.568 4.120 -0.055 0.000 0.245 39 V C 1.578 177.754 176.094 0.137 0.000 1.045 39 V CA 3.866 66.186 62.300 0.034 0.000 1.024 39 V CB -0.143 31.648 31.823 -0.053 0.000 0.651 39 V HN -0.355 7.859 8.190 0.039 0.000 0.449 40 A N -0.495 122.392 122.820 0.111 0.000 1.883 40 A HA -0.308 4.065 4.320 0.089 0.000 0.217 40 A C 2.165 179.836 177.584 0.145 0.000 1.186 40 A CA 3.446 55.547 52.037 0.107 0.000 0.624 40 A CB -0.800 18.248 19.000 0.080 0.000 0.822 40 A HN -0.001 8.203 8.150 0.090 0.000 0.444 41 V N -1.333 118.694 119.914 0.189 0.000 2.407 41 V HA -0.497 3.732 4.120 0.182 0.000 0.248 41 V C 1.463 177.665 176.094 0.179 0.000 1.055 41 V CA 4.631 67.058 62.300 0.212 0.000 1.049 41 V CB -0.725 31.299 31.823 0.334 0.000 0.662 41 V HN 0.372 8.566 8.190 0.194 0.112 0.455 42 Y N 1.007 121.345 120.300 0.063 0.000 2.114 42 Y HA -0.424 4.143 4.550 0.028 0.000 0.282 42 Y C 2.504 178.417 175.900 0.023 0.000 1.165 42 Y CA 4.463 62.582 58.100 0.033 0.000 1.148 42 Y CB -0.187 38.286 38.460 0.021 0.000 0.972 42 Y HN 0.216 8.493 8.280 0.358 0.218 0.504 43 R N -2.403 118.217 120.500 0.200 0.000 2.075 43 R HA -0.338 4.063 4.340 0.101 0.000 0.232 43 R C 2.156 178.486 176.300 0.050 0.000 1.126 43 R CA 3.177 59.340 56.100 0.106 0.000 0.963 43 R CB -0.047 30.311 30.300 0.098 0.000 0.858 43 R HN -0.463 7.948 8.270 0.235 0.000 0.435 44 A N 0.559 123.414 122.820 0.059 0.000 1.877 44 A HA -0.216 4.123 4.320 0.031 0.000 0.216 44 A C 2.256 179.845 177.584 0.009 0.000 1.186 44 A CA 3.089 55.149 52.037 0.038 0.000 0.620 44 A CB -0.793 18.245 19.000 0.063 0.000 0.822 44 A HN -0.456 7.680 8.150 0.088 0.066 0.443 45 L N -2.391 118.827 121.223 -0.009 0.000 2.083 45 L HA -0.470 3.849 4.340 -0.034 0.000 0.209 45 L C 2.090 178.918 176.870 -0.070 0.000 1.083 45 L CA 2.921 57.730 54.840 -0.051 0.000 0.752 45 L CB -0.463 41.539 42.059 -0.095 0.000 0.899 45 L HN 0.439 8.568 8.230 0.008 0.107 0.433 46 Q N -0.367 119.383 119.800 -0.084 0.000 2.050 46 Q HA -0.475 3.804 4.340 -0.103 0.000 0.202 46 Q C 2.369 178.345 176.000 -0.039 0.000 0.980 46 Q CA 3.450 59.208 55.803 -0.076 0.000 0.840 46 Q CB -0.032 28.672 28.738 -0.056 0.000 0.898 46 Q HN -0.257 7.963 8.270 -0.084 0.000 0.424 47 A N -1.620 121.187 122.820 -0.020 0.000 1.933 47 A HA -0.276 4.037 4.320 -0.011 0.000 0.218 47 A C 1.852 179.424 177.584 -0.019 0.000 1.175 47 A CA 2.729 54.758 52.037 -0.013 0.000 0.628 47 A CB -0.859 18.140 19.000 -0.002 0.000 0.814 47 A HN -0.164 7.978 8.150 -0.013 0.000 0.444 48 A N -1.238 121.568 122.820 -0.024 0.000 1.902 48 A HA -0.314 3.987 4.320 -0.032 0.000 0.217 48 A C 2.033 179.593 177.584 -0.040 0.000 1.181 48 A CA 2.691 54.708 52.037 -0.034 0.000 0.623 48 A CB -0.570 18.406 19.000 -0.039 0.000 0.818 48 A HN -0.535 7.602 8.150 -0.023 0.000 0.443 49 L N -2.264 118.939 121.223 -0.034 0.000 2.083 49 L HA -0.426 3.897 4.340 -0.028 0.000 0.209 49 L C 2.559 179.425 176.870 -0.007 0.000 1.083 49 L CA 2.713 57.543 54.840 -0.017 0.000 0.752 49 L CB -0.590 41.466 42.059 -0.006 0.000 0.899 49 L HN -0.221 7.987 8.230 -0.037 0.000 0.433 50 A N -1.151 121.661 122.820 -0.013 0.000 1.948 50 A HA -0.406 3.913 4.320 -0.002 0.000 0.220 50 A C 1.722 179.303 177.584 -0.005 0.000 1.177 50 A CA 3.283 55.316 52.037 -0.006 0.000 0.636 50 A CB -1.058 17.936 19.000 -0.010 0.000 0.815 50 A HN -0.352 7.787 8.150 -0.020 0.000 0.449 51 E N -3.261 116.931 120.200 -0.014 0.000 2.110 51 E HA -0.274 4.070 4.350 -0.011 0.000 0.193 51 E C 0.810 177.400 176.600 -0.017 0.000 0.988 51 E CA 1.960 58.350 56.400 -0.017 0.000 0.804 51 E CB -0.217 29.467 29.700 -0.027 0.000 0.745 51 E HN -0.409 7.930 8.360 -0.019 0.010 0.458 52 S N -4.174 111.511 115.700 -0.026 0.000 2.562 52 S HA -0.060 4.393 4.470 -0.029 0.000 0.221 52 S C -0.357 174.258 174.600 0.025 0.000 0.975 52 S CA 0.907 59.090 58.200 -0.029 0.000 0.918 52 S CB 0.847 63.988 63.200 -0.097 0.000 0.772 52 S HN -0.722 7.466 8.310 -0.032 0.103 0.531 53 G N -1.375 107.449 108.800 0.040 0.000 2.141 53 G HA2 -0.221 3.768 3.960 0.048 0.000 0.164 53 G HA3 -0.221 3.796 3.960 0.094 0.000 0.164 53 G C -0.590 174.368 174.900 0.098 0.000 1.009 53 G CA -0.201 44.942 45.100 0.071 0.000 0.677 53 G HN -0.326 7.793 8.290 0.021 0.184 0.508 54 G N 0.550 109.399 108.800 0.082 0.000 4.190 54 G HA2 0.321 4.309 3.960 0.047 0.000 0.328 54 G HA3 0.321 4.350 3.960 0.114 0.000 0.328 54 G C -1.608 173.282 174.900 -0.017 0.000 1.364 54 G CA -1.398 43.739 45.100 0.062 0.000 1.259 54 G HN 0.342 8.538 8.290 0.053 0.126 0.525 55 S N 2.599 118.283 115.700 -0.027 0.000 2.576 55 S HA 0.083 4.537 4.470 -0.026 0.000 0.272 55 S C 0.354 174.915 174.600 -0.065 0.000 1.352 55 S CA -2.126 56.053 58.200 -0.037 0.000 1.021 55 S CB 0.286 63.470 63.200 -0.028 0.000 0.887 55 S HN -0.827 7.474 8.310 -0.015 0.000 0.542 56 P HA 0.145 4.674 4.420 -0.080 -0.157 0.237 56 P C -1.235 176.028 177.300 -0.061 0.000 1.178 56 P CA 1.380 64.444 63.100 -0.059 0.000 0.766 56 P CB -0.008 31.674 31.700 -0.030 0.000 0.876 57 D N -2.867 117.499 120.400 -0.057 0.000 2.271 57 D HA -0.054 4.557 4.640 -0.047 0.000 0.206 57 D C 0.715 176.968 176.300 -0.079 0.000 0.967 57 D CA 2.035 56.003 54.000 -0.054 0.000 0.867 57 D CB -0.019 40.759 40.800 -0.037 0.000 0.960 57 D HN -0.424 7.853 8.370 -0.050 0.063 0.509 58 V N -2.817 117.036 119.914 -0.102 0.000 2.908 58 V HA 0.093 4.135 4.120 -0.130 0.000 0.240 58 V C -1.443 174.507 176.094 -0.241 0.000 1.117 58 V CA 0.262 62.477 62.300 -0.142 0.000 1.133 58 V CB 2.575 34.334 31.823 -0.106 0.000 0.857 58 V HN -0.665 7.470 8.190 -0.092 0.000 0.478 59 L N -0.887 120.180 121.223 -0.259 0.000 2.325 59 L HA 0.482 4.711 4.340 -0.586 -0.240 0.281 59 L C -1.989 174.704 176.870 -0.294 0.000 1.004 59 L CA -1.438 53.152 54.840 -0.418 0.000 0.823 59 L CB 1.718 43.517 42.059 -0.433 0.000 1.236 59 L HN -0.070 7.949 8.230 -0.183 0.101 0.415 60 Q N 1.482 121.103 119.800 -0.299 0.000 2.451 60 Q HA 0.352 4.581 4.340 -0.185 0.000 0.281 60 Q C -1.522 174.348 176.000 -0.216 0.000 1.099 60 Q CA -1.395 54.286 55.803 -0.203 0.000 0.806 60 Q CB 4.661 33.324 28.738 -0.125 0.000 1.419 60 Q HN -0.295 7.755 8.270 -0.367 0.000 0.427 61 M N 1.616 121.078 119.600 -0.230 0.000 2.105 61 M HA 0.140 4.724 4.480 -0.178 -0.210 0.350 61 M C 0.369 176.635 176.300 -0.056 0.000 1.308 61 M CA 0.453 55.622 55.300 -0.217 0.000 1.108 61 M CB 0.324 32.649 32.600 -0.459 0.000 1.622 61 M HN 0.396 8.523 8.290 -0.271 0.000 0.468 62 L N 2.431 123.647 121.223 -0.012 0.000 2.072 62 L HA -0.154 4.224 4.340 0.062 0.000 0.205 62 L C 0.196 177.139 176.870 0.123 0.000 1.079 62 L CA 1.630 56.506 54.840 0.061 0.000 0.752 62 L CB 0.478 42.563 42.059 0.044 0.000 0.906 62 L HN 0.037 8.239 8.230 -0.047 0.000 0.436 63 K N -6.049 114.422 120.400 0.118 0.000 2.660 63 K HA 0.053 4.460 4.320 0.146 0.000 0.285 63 K C -2.641 173.956 176.600 -0.005 0.000 0.997 63 K CA -0.510 55.813 56.287 0.061 0.000 0.861 63 K CB 3.227 35.702 32.500 -0.042 0.000 1.469 63 K HN -0.882 7.431 8.250 0.105 0.000 0.395 64 I N 2.726 123.260 120.570 -0.060 0.000 2.321 64 I HA 0.249 4.543 4.170 0.052 -0.093 0.291 64 I C -1.321 174.695 176.117 -0.169 0.000 0.998 64 I CA -1.640 59.644 61.300 -0.027 0.000 1.227 64 I CB -0.540 37.496 38.000 0.060 0.000 1.368 64 I HN 0.266 8.456 8.210 -0.033 0.000 0.466 65 H N 7.228 126.367 119.070 0.116 0.000 2.467 65 H HA 0.330 4.946 4.556 0.099 0.000 0.326 65 H C -1.286 174.094 175.328 0.086 0.000 1.094 65 H CA -1.275 54.837 56.048 0.107 0.000 1.253 65 H CB 2.290 32.129 29.762 0.128 0.000 1.439 65 H HN 0.912 9.252 8.280 0.273 0.103 0.479 66 R N 3.906 124.505 120.500 0.166 0.000 2.343 66 R HA 0.226 4.639 4.340 0.123 0.000 0.320 66 R C -1.071 175.291 176.300 0.104 0.000 0.956 66 R CA -0.228 55.949 56.100 0.128 0.000 0.836 66 R CB 1.684 32.056 30.300 0.120 0.000 1.151 66 R HN 0.456 8.816 8.270 0.150 0.000 0.450 67 S N 4.885 120.633 115.700 0.079 0.000 2.541 67 S HA 0.237 4.730 4.470 0.038 0.000 0.271 67 S C -1.780 172.825 174.600 0.008 0.000 1.133 67 S CA -0.611 57.610 58.200 0.036 0.000 0.876 67 S CB 1.506 64.715 63.200 0.014 0.000 1.105 67 S HN 0.123 8.484 8.310 0.084 0.000 0.470 68 D N 2.325 122.724 120.400 -0.003 0.000 4.105 68 D HA -0.239 4.394 4.640 -0.010 0.000 0.289 68 D C -1.450 174.851 176.300 0.003 0.000 2.261 68 D CA 1.214 55.204 54.000 -0.016 0.000 1.093 68 D CB -1.564 39.202 40.800 -0.056 0.000 1.035 68 D HN -0.014 8.357 8.370 0.002 0.000 1.218 69 P HA -0.057 4.384 4.420 0.035 0.000 0.220 69 P C -1.674 175.639 177.300 0.021 0.000 1.778 69 P CA -0.092 63.019 63.100 0.018 0.000 0.912 69 P CB -1.149 30.557 31.700 0.010 0.000 1.861 70 Q N -4.779 115.036 119.800 0.025 0.000 2.511 70 Q HA 0.200 4.573 4.340 0.055 0.000 0.289 70 Q C -2.402 173.640 176.000 0.070 0.000 1.021 70 Q CA -1.458 54.368 55.803 0.038 0.000 0.785 70 Q CB 4.491 33.211 28.738 -0.030 0.000 1.472 70 Q HN -0.354 7.819 8.270 0.026 0.112 0.411 71 L N 1.217 122.487 121.223 0.079 0.000 2.322 71 L HA 0.360 4.723 4.340 0.038 0.000 0.281 71 L C -2.141 174.816 176.870 0.145 0.000 1.014 71 L CA -0.855 54.001 54.840 0.026 0.000 0.815 71 L CB 3.006 44.943 42.059 -0.204 0.000 1.247 71 L HN -0.250 8.035 8.230 0.091 0.000 0.421 72 I N 6.583 127.267 120.570 0.190 0.000 2.354 72 I HA 0.701 5.337 4.170 0.356 -0.253 0.292 72 I C -1.134 175.127 176.117 0.241 0.000 0.989 72 I CA -1.409 60.072 61.300 0.301 0.000 1.188 72 I CB 2.156 40.370 38.000 0.357 0.000 1.342 72 I HN 0.825 9.126 8.210 0.152 0.000 0.457 73 V N 6.263 126.292 119.914 0.191 0.000 2.540 73 V HA 0.320 4.536 4.120 0.161 0.000 0.302 73 V C -1.798 174.393 176.094 0.162 0.000 1.035 73 V CA -1.607 60.779 62.300 0.145 0.000 0.873 73 V CB 3.027 34.870 31.823 0.034 0.000 0.992 73 V HN 0.208 8.488 8.190 0.149 0.000 0.428 74 Q N 7.352 127.258 119.800 0.177 0.000 2.256 74 Q HA 0.655 5.147 4.340 -0.111 -0.219 0.254 74 Q C -1.448 174.519 176.000 -0.056 0.000 0.916 74 Q CA -1.312 54.506 55.803 0.024 0.000 0.932 74 Q CB 2.210 31.024 28.738 0.126 0.000 1.207 74 Q HN 0.228 8.630 8.270 0.219 0.000 0.426 75 L N 5.025 126.187 121.223 -0.102 0.000 2.330 75 L HA 0.581 4.924 4.340 -0.200 -0.123 0.271 75 L C -1.438 175.298 176.870 -0.223 0.000 1.013 75 L CA -1.525 53.210 54.840 -0.174 0.000 0.816 75 L CB 2.986 44.974 42.059 -0.118 0.000 1.287 75 L HN 0.065 8.218 8.230 -0.127 0.000 0.435 76 R N -0.414 119.837 120.500 -0.415 0.000 2.711 76 R HA 0.889 5.363 4.340 -0.119 -0.206 0.284 76 R C -1.508 174.367 176.300 -0.709 0.000 0.968 76 R CA -2.162 53.738 56.100 -0.333 0.000 0.924 76 R CB 4.116 34.274 30.300 -0.238 0.000 1.162 76 R HN 0.206 8.192 8.270 -0.473 0.000 0.465 77 F N 1.031 120.678 119.950 -0.506 0.000 2.593 77 F HA 0.464 4.673 4.527 -0.529 0.000 0.320 77 F C -0.275 175.123 175.800 -0.671 0.000 1.060 77 F CA -0.499 57.099 58.000 -0.670 0.000 0.940 77 F CB 3.807 42.193 39.000 -1.024 0.000 1.268 77 F HN -0.331 7.901 8.300 -0.114 0.000 0.475 78 C N -1.867 117.172 119.300 -0.436 0.000 4.419 78 C HA 0.262 4.726 4.460 -0.344 -0.210 0.519 78 C C -1.100 173.752 174.990 -0.231 0.000 1.072 78 C CA -0.956 57.867 59.018 -0.326 0.000 2.499 78 C CB 2.236 29.861 27.740 -0.192 0.000 3.377 78 C HN 0.351 8.356 8.230 -0.375 0.000 0.409 79 G N -0.645 108.060 108.800 -0.158 0.000 2.332 79 G HA2 0.174 4.144 3.960 0.017 0.000 0.310 79 G HA3 0.174 4.125 3.960 -0.015 0.000 0.310 79 G C -0.527 174.410 174.900 0.061 0.000 1.123 79 G CA -0.894 44.192 45.100 -0.023 0.000 0.873 79 G HN -0.367 7.815 8.290 -0.179 0.000 0.460 80 R N 3.294 123.907 120.500 0.189 0.000 2.092 80 R HA -0.383 4.232 4.340 0.459 0.000 0.231 80 R C 1.679 178.086 176.300 0.179 0.000 1.119 80 R CA 3.310 59.582 56.100 0.286 0.000 0.970 80 R CB -0.167 30.280 30.300 0.245 0.000 0.864 80 R HN 0.487 8.861 8.270 0.174 0.000 0.440 81 Q N -1.967 117.903 119.800 0.117 0.000 2.014 81 Q HA -0.139 4.254 4.340 0.088 0.000 0.207 81 Q C -0.198 175.865 176.000 0.106 0.000 0.993 81 Q CA 4.713 60.571 55.803 0.092 0.000 0.850 81 Q CB -1.968 26.807 28.738 0.061 0.000 0.916 81 Q HN 0.590 8.921 8.270 0.102 0.000 0.417 82 P HA -0.052 4.431 4.420 0.106 0.000 0.226 82 P C 1.024 178.441 177.300 0.195 0.000 1.153 82 P CA 2.002 65.167 63.100 0.109 0.000 0.777 82 P CB -0.467 31.262 31.700 0.048 0.000 0.794 83 C N -1.020 118.410 119.300 0.217 0.000 2.476 83 C HA -0.185 4.518 4.460 0.406 0.000 0.278 83 C C 1.872 177.044 174.990 0.303 0.000 1.274 83 C CA 3.627 62.835 59.018 0.316 0.000 1.713 83 C CB -0.317 27.634 27.740 0.352 0.000 2.039 83 C HN -0.806 7.357 8.230 0.179 0.174 0.484 84 G N -1.423 107.508 108.800 0.219 0.000 2.418 84 G HA2 -0.342 3.715 3.960 0.161 0.000 0.217 84 G HA3 -0.342 3.696 3.960 0.130 0.000 0.217 84 G C 0.895 175.903 174.900 0.179 0.000 1.158 84 G CA 1.900 47.102 45.100 0.170 0.000 0.771 84 G HN -0.078 8.330 8.290 0.197 0.000 0.545 85 R N 1.530 122.137 120.500 0.179 0.000 2.115 85 R HA -0.296 4.110 4.340 0.110 0.000 0.230 85 R C 1.981 178.400 176.300 0.198 0.000 1.111 85 R CA 2.821 59.011 56.100 0.150 0.000 0.976 85 R CB -0.207 30.167 30.300 0.123 0.000 0.870 85 R HN -0.707 7.661 8.270 0.175 0.007 0.445 86 F N 1.601 121.630 119.950 0.131 0.000 2.069 86 F HA -0.335 4.281 4.527 0.148 0.000 0.298 86 F C 1.506 177.414 175.800 0.180 0.000 1.113 86 F CA 3.819 61.923 58.000 0.173 0.000 1.214 86 F CB 0.193 39.364 39.000 0.285 0.000 0.978 86 F HN -0.487 7.957 8.300 0.427 0.112 0.474 87 L N -4.036 117.415 121.223 0.382 0.000 2.072 87 L HA -0.228 4.184 4.340 0.121 0.000 0.205 87 L C 1.642 178.591 176.870 0.133 0.000 1.079 87 L CA 3.397 58.357 54.840 0.200 0.000 0.752 87 L CB -0.858 41.310 42.059 0.182 0.000 0.906 87 L HN -0.635 7.874 8.230 0.466 0.000 0.436 88 R N -0.191 120.381 120.500 0.119 0.000 2.081 88 R HA -0.417 3.969 4.340 0.076 0.000 0.235 88 R C 2.065 178.402 176.300 0.061 0.000 1.131 88 R CA 3.303 59.452 56.100 0.082 0.000 0.960 88 R CB 0.062 30.406 30.300 0.073 0.000 0.856 88 R HN -0.249 8.108 8.270 0.145 0.000 0.436 89 A N -1.875 120.972 122.820 0.044 0.000 2.014 89 A HA -0.108 4.374 4.320 -0.006 -0.166 0.218 89 A C 1.417 178.983 177.584 -0.030 0.000 1.163 89 A CA 2.153 54.187 52.037 -0.006 0.000 0.652 89 A CB -0.643 18.340 19.000 -0.029 0.000 0.808 89 A HN 0.235 8.310 8.150 0.061 0.111 0.449 90 Y N 0.561 120.762 120.300 -0.166 0.000 2.128 90 Y HA -0.467 3.948 4.550 -0.225 0.000 0.284 90 Y C 1.419 177.266 175.900 -0.088 0.000 1.154 90 Y CA 4.486 62.479 58.100 -0.178 0.000 1.149 90 Y CB 0.036 38.382 38.460 -0.191 0.000 0.976 90 Y HN -0.571 7.627 8.280 0.096 0.140 0.505 91 R N -1.509 119.060 120.500 0.115 0.000 2.081 91 R HA -0.527 3.857 4.340 0.074 0.000 0.235 91 R C 2.007 178.296 176.300 -0.019 0.000 1.131 91 R CA 4.070 60.203 56.100 0.055 0.000 0.960 91 R CB -0.228 30.112 30.300 0.067 0.000 0.856 91 R HN -0.532 7.833 8.270 0.159 0.000 0.436 92 E N -1.694 118.489 120.200 -0.028 0.000 2.106 92 E HA -0.308 4.025 4.350 -0.029 0.000 0.192 92 E C 2.527 179.077 176.600 -0.083 0.000 0.984 92 E CA 2.421 58.795 56.400 -0.043 0.000 0.806 92 E CB -0.353 29.328 29.700 -0.032 0.000 0.750 92 E HN -0.728 7.540 8.360 -0.009 0.086 0.458 93 G N -1.346 107.370 108.800 -0.140 0.000 2.418 93 G HA2 -0.301 3.576 3.960 -0.138 0.000 0.217 93 G HA3 -0.301 3.497 3.960 -0.270 0.000 0.217 93 G C 0.800 175.591 174.900 -0.181 0.000 1.158 93 G CA 1.871 46.858 45.100 -0.188 0.000 0.771 93 G HN 0.182 8.304 8.290 -0.147 0.079 0.545 94 A N 2.444 125.145 122.820 -0.197 0.000 1.902 94 A HA -0.325 3.906 4.320 -0.149 0.000 0.217 94 A C 1.866 179.407 177.584 -0.072 0.000 1.181 94 A CA 2.754 54.711 52.037 -0.134 0.000 0.623 94 A CB -0.464 18.478 19.000 -0.096 0.000 0.818 94 A HN -0.324 7.692 8.150 -0.222 0.000 0.443 95 L N -2.436 118.753 121.223 -0.057 0.000 2.083 95 L HA -0.435 3.891 4.340 -0.024 0.000 0.209 95 L C 2.139 178.987 176.870 -0.037 0.000 1.083 95 L CA 2.883 57.702 54.840 -0.034 0.000 0.752 95 L CB -0.496 41.547 42.059 -0.026 0.000 0.899 95 L HN -0.646 7.467 8.230 -0.063 0.079 0.433 96 R N -0.896 119.574 120.500 -0.050 0.000 2.096 96 R HA -0.412 3.908 4.340 -0.033 0.000 0.235 96 R C 2.004 178.280 176.300 -0.040 0.000 1.127 96 R CA 3.262 59.336 56.100 -0.044 0.000 0.968 96 R CB -0.119 30.147 30.300 -0.056 0.000 0.861 96 R HN -0.162 7.979 8.270 -0.063 0.092 0.440 97 A N -1.736 121.053 122.820 -0.050 0.000 1.940 97 A HA -0.338 3.962 4.320 -0.034 0.000 0.219 97 A C 1.319 178.891 177.584 -0.021 0.000 1.176 97 A CA 3.158 55.172 52.037 -0.038 0.000 0.631 97 A CB -0.798 18.173 19.000 -0.048 0.000 0.814 97 A HN -0.204 7.798 8.150 -0.067 0.108 0.446 98 A N -1.584 121.225 122.820 -0.020 0.000 1.933 98 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 98 A C 1.843 179.422 177.584 -0.008 0.000 1.175 98 A CA 2.821 54.852 52.037 -0.010 0.000 0.628 98 A CB -0.970 18.024 19.000 -0.009 0.000 0.814 98 A HN -0.519 7.520 8.150 -0.026 0.095 0.444 99 L N -1.872 119.343 121.223 -0.012 0.000 2.083 99 L HA -0.340 3.995 4.340 -0.008 0.000 0.209 99 L C 1.827 178.692 176.870 -0.009 0.000 1.083 99 L CA 2.851 57.685 54.840 -0.011 0.000 0.752 99 L CB -0.286 41.765 42.059 -0.014 0.000 0.899 99 L HN -0.819 7.303 8.230 -0.017 0.098 0.433 100 Q N -2.072 117.722 119.800 -0.010 0.000 2.096 100 Q HA -0.410 3.927 4.340 -0.006 0.000 0.204 100 Q C 2.606 178.605 176.000 -0.001 0.000 0.982 100 Q CA 3.019 58.819 55.803 -0.005 0.000 0.850 100 Q CB -0.763 27.972 28.738 -0.005 0.000 0.901 100 Q HN -0.468 7.691 8.270 -0.013 0.102 0.422 101 R N 0.325 120.826 120.500 0.002 0.000 2.083 101 R HA -0.461 3.886 4.340 0.013 0.000 0.237 101 R C 2.222 178.525 176.300 0.004 0.000 1.137 101 R CA 4.045 60.149 56.100 0.008 0.000 0.951 101 R CB -0.107 30.198 30.300 0.009 0.000 0.851 101 R HN -0.575 7.687 8.270 -0.001 0.008 0.434 102 S N -0.262 115.438 115.700 0.000 0.000 2.368 102 S HA -0.295 4.175 4.470 -0.001 0.000 0.225 102 S C 2.128 176.723 174.600 -0.007 0.000 1.030 102 S CA 4.009 62.207 58.200 -0.003 0.000 0.999 102 S CB -0.055 63.143 63.200 -0.003 0.000 0.844 102 S HN -0.716 7.593 8.310 -0.001 0.000 0.459 103 L N 0.321 121.539 121.223 -0.008 0.000 2.217 103 L HA -0.261 4.072 4.340 -0.013 0.000 0.211 103 L C 1.163 178.024 176.870 -0.014 0.000 1.107 103 L CA 2.232 57.065 54.840 -0.011 0.000 0.783 103 L CB -0.706 41.347 42.059 -0.009 0.000 0.919 103 L HN 0.077 8.226 8.230 -0.006 0.078 0.442 104 A N 0.742 123.556 122.820 -0.010 0.000 1.859 104 A HA -0.351 4.108 4.320 -0.012 -0.146 0.217 104 A C 2.096 179.657 177.584 -0.038 0.000 1.198 104 A CA 3.139 55.168 52.037 -0.014 0.000 0.629 104 A CB -1.155 17.847 19.000 0.003 0.000 0.830 104 A HN 0.365 8.283 8.150 -0.005 0.230 0.446 105 A N -2.078 120.718 122.820 -0.039 0.000 1.933 105 A HA -0.202 4.143 4.320 -0.111 -0.092 0.218 105 A C 1.390 178.940 177.584 -0.057 0.000 1.175 105 A CA 2.383 54.380 52.037 -0.066 0.000 0.628 105 A CB -0.520 18.455 19.000 -0.041 0.000 0.814 105 A HN -0.433 7.703 8.150 -0.022 0.000 0.444 106 A N -2.450 120.348 122.820 -0.037 0.000 1.933 106 A HA -0.230 4.072 4.320 -0.030 0.000 0.218 106 A C 1.427 178.992 177.584 -0.033 0.000 1.175 106 A CA 2.252 54.271 52.037 -0.030 0.000 0.628 106 A CB -0.089 18.899 19.000 -0.021 0.000 0.814 106 A HN -0.652 7.400 8.150 -0.029 0.081 0.444 107 L N -3.182 118.021 121.223 -0.034 0.000 2.121 107 L HA 0.052 4.377 4.340 -0.026 0.000 0.200 107 L C 0.927 177.771 176.870 -0.043 0.000 1.132 107 L CA 1.535 56.356 54.840 -0.031 0.000 0.782 107 L CB 1.025 43.071 42.059 -0.022 0.000 0.940 107 L HN 0.160 8.273 8.230 -0.033 0.097 0.458 108 A N -6.192 116.598 122.820 -0.051 0.000 2.716 108 A HA 0.130 4.394 4.320 -0.094 0.000 0.197 108 A C -1.932 175.605 177.584 -0.079 0.000 1.118 108 A CA 0.016 52.012 52.037 -0.069 0.000 1.293 108 A CB 1.043 20.020 19.000 -0.038 0.000 1.198 108 A HN -0.226 7.899 8.150 -0.042 0.000 0.506 109 Q N -1.516 118.232 119.800 -0.087 0.000 2.347 109 Q HA 0.312 4.652 4.340 0.001 0.000 0.271 109 Q C -0.049 175.899 176.000 -0.086 0.000 1.064 109 Q CA -1.281 54.496 55.803 -0.044 0.000 0.800 109 Q CB 2.959 31.700 28.738 0.006 0.000 1.304 109 Q HN 0.143 8.256 8.270 -0.085 0.106 0.438 110 H N 2.967 122.038 119.070 0.003 0.000 2.353 110 H HA -0.178 4.380 4.556 0.002 0.000 0.300 110 H C -0.568 174.762 175.328 0.004 0.000 1.090 110 H CA 2.342 58.392 56.048 0.003 0.000 1.327 110 H CB 0.568 30.332 29.762 0.003 0.000 1.383 110 H HN 0.280 8.703 8.280 0.238 0.000 0.508 111 S N -3.079 112.698 115.700 0.129 0.000 2.581 111 S HA 0.074 4.572 4.470 0.047 0.000 0.306 111 S C -2.236 172.398 174.600 0.057 0.000 1.080 111 S CA -0.400 57.842 58.200 0.070 0.000 0.925 111 S CB 1.033 64.274 63.200 0.069 0.000 1.128 111 S HN -0.657 7.738 8.310 0.152 0.007 0.451 112 V N 4.440 124.377 119.914 0.039 0.000 2.320 112 V HA 0.383 4.527 4.120 0.041 0.000 0.257 112 V C -2.604 173.506 176.094 0.026 0.000 0.996 112 V CA -3.726 58.595 62.300 0.035 0.000 0.928 112 V CB 1.536 33.379 31.823 0.032 0.000 1.169 112 V HN 0.219 8.427 8.190 0.030 0.000 0.475 113 P HA 0.143 4.570 4.420 0.013 0.000 0.280 113 P C -1.826 175.487 177.300 0.021 0.000 1.300 113 P CA -0.751 62.360 63.100 0.019 0.000 0.785 113 P CB 0.112 31.824 31.700 0.020 0.000 0.874 114 L N 3.499 124.729 121.223 0.013 0.000 2.334 114 L HA 0.714 5.326 4.340 0.027 -0.256 0.276 114 L C -0.466 176.403 176.870 -0.002 0.000 1.014 114 L CA -1.556 53.292 54.840 0.013 0.000 0.815 114 L CB 2.554 44.618 42.059 0.008 0.000 1.268 114 L HN 0.009 8.241 8.230 0.005 0.000 0.428 115 Q N 1.255 121.060 119.800 0.008 0.000 2.418 115 Q HA 0.290 4.604 4.340 -0.044 0.000 0.282 115 Q C -2.328 173.678 176.000 0.011 0.000 1.044 115 Q CA -1.427 54.374 55.803 -0.005 0.000 0.813 115 Q CB 4.476 33.231 28.738 0.028 0.000 1.428 115 Q HN -0.032 8.254 8.270 0.026 0.000 0.402 116 L N 3.172 124.374 121.223 -0.034 0.000 2.346 116 L HA 0.783 5.399 4.340 0.099 -0.217 0.276 116 L C -0.428 176.596 176.870 0.256 0.000 1.006 116 L CA -1.641 53.222 54.840 0.039 0.000 0.817 116 L CB 2.499 44.397 42.059 -0.268 0.000 1.272 116 L HN 0.321 8.493 8.230 -0.097 0.000 0.421 117 E N 1.296 121.691 120.200 0.325 0.000 2.288 117 E HA 0.320 4.880 4.350 0.349 0.000 0.268 117 E C -2.064 174.598 176.600 0.104 0.000 0.885 117 E CA -1.871 54.714 56.400 0.308 0.000 0.767 117 E CB 3.794 33.728 29.700 0.391 0.000 1.220 117 E HN -0.256 8.263 8.360 0.264 0.000 0.427 118 L N 1.323 122.549 121.223 0.005 0.000 2.322 118 L HA 0.581 4.952 4.340 -0.196 -0.149 0.281 118 L C -1.304 175.527 176.870 -0.066 0.000 1.014 118 L CA -1.086 53.667 54.840 -0.145 0.000 0.815 118 L CB 2.206 44.109 42.059 -0.261 0.000 1.247 118 L HN 0.429 8.699 8.230 0.066 0.000 0.421 119 R N 2.646 123.090 120.500 -0.093 0.000 2.407 119 R HA 0.416 4.810 4.340 0.090 0.000 0.298 119 R C -1.141 175.207 176.300 0.080 0.000 1.166 119 R CA -0.846 55.294 56.100 0.066 0.000 1.006 119 R CB 1.894 32.321 30.300 0.213 0.000 1.145 119 R HN 0.393 8.551 8.270 -0.187 0.000 0.538 120 A N 5.687 128.527 122.820 0.034 0.000 2.324 120 A HA 0.448 4.777 4.320 0.015 0.000 0.220 120 A C -1.595 176.010 177.584 0.035 0.000 1.209 120 A CA -0.481 51.562 52.037 0.011 0.000 0.918 120 A CB 1.588 20.554 19.000 -0.056 0.000 0.959 120 A HN 0.295 8.456 8.150 0.018 0.000 0.507 121 G N -2.696 106.131 108.800 0.046 0.000 2.825 121 G HA2 0.067 4.058 3.960 0.052 0.000 0.100 121 G HA3 0.067 4.038 3.960 0.019 0.000 0.100 121 G C -1.320 173.604 174.900 0.041 0.000 1.195 121 G CA 0.611 45.735 45.100 0.039 0.000 1.317 121 G HN -0.757 7.563 8.290 0.051 0.000 0.632 122 A N 0.850 123.684 122.820 0.024 0.000 2.275 122 A HA 0.293 4.632 4.320 0.031 0.000 0.212 122 A C 0.091 177.690 177.584 0.024 0.000 1.201 122 A CA 0.237 52.288 52.037 0.024 0.000 0.843 122 A CB 0.547 19.555 19.000 0.013 0.000 0.873 122 A HN 0.244 8.402 8.150 0.013 0.000 0.492 123 E N -1.072 119.141 120.200 0.021 0.000 2.166 123 E HA 0.170 4.532 4.350 0.021 0.000 0.275 123 E C -1.035 175.584 176.600 0.033 0.000 0.941 123 E CA -1.261 55.151 56.400 0.019 0.000 0.784 123 E CB 1.711 31.412 29.700 0.001 0.000 1.115 123 E HN -0.046 8.262 8.360 0.018 0.062 0.399 124 R N 2.404 122.931 120.500 0.044 0.000 2.523 124 R HA 0.192 4.709 4.340 0.085 -0.125 0.229 124 R C 1.617 177.946 176.300 0.049 0.000 1.265 124 R CA -0.471 55.670 56.100 0.068 0.000 1.081 124 R CB 0.704 31.054 30.300 0.084 0.000 1.540 124 R HN 0.386 8.680 8.270 0.039 0.000 0.560 125 L N -0.083 121.183 121.223 0.073 0.000 2.042 125 L HA -0.254 4.094 4.340 0.013 0.000 0.210 125 L C 0.596 177.502 176.870 0.060 0.000 1.076 125 L CA 3.312 58.192 54.840 0.066 0.000 0.749 125 L CB -0.921 41.225 42.059 0.144 0.000 0.893 125 L HN 0.287 8.582 8.230 0.107 0.000 0.432 126 D N -4.024 116.413 120.400 0.062 0.000 2.219 126 D HA -0.216 4.456 4.640 0.052 0.000 0.205 126 D C 1.503 177.822 176.300 0.032 0.000 0.970 126 D CA 2.826 56.855 54.000 0.048 0.000 0.851 126 D CB -1.219 39.608 40.800 0.046 0.000 0.943 126 D HN 0.363 8.775 8.370 0.070 0.000 0.488 127 A N -2.446 120.391 122.820 0.027 0.000 2.208 127 A HA 0.037 4.365 4.320 0.014 0.000 0.209 127 A C 1.084 178.670 177.584 0.004 0.000 1.161 127 A CA 1.644 53.690 52.037 0.014 0.000 0.782 127 A CB -0.246 18.763 19.000 0.015 0.000 0.816 127 A HN -0.697 7.329 8.150 0.034 0.144 0.477 128 L N -3.442 117.782 121.223 0.002 0.000 2.515 128 L HA 0.053 4.383 4.340 -0.018 0.000 0.223 128 L C 1.144 178.015 176.870 0.003 0.000 1.079 128 L CA 0.479 55.312 54.840 -0.012 0.000 0.857 128 L CB 0.718 42.755 42.059 -0.037 0.000 1.050 128 L HN -0.735 7.326 8.230 0.011 0.175 0.476 129 L N -2.376 118.859 121.223 0.019 0.000 2.093 129 L HA -0.370 3.992 4.340 0.037 0.000 0.208 129 L C 1.572 178.455 176.870 0.021 0.000 1.085 129 L CA 2.279 57.137 54.840 0.031 0.000 0.755 129 L CB -0.057 42.027 42.059 0.042 0.000 0.904 129 L HN -0.730 7.514 8.230 0.023 0.000 0.435 130 A N -3.013 119.816 122.820 0.015 0.000 1.841 130 A HA -0.125 4.202 4.320 0.011 0.000 0.214 130 A C 0.174 177.760 177.584 0.003 0.000 1.195 130 A CA 1.304 53.347 52.037 0.009 0.000 0.611 130 A CB 0.581 19.585 19.000 0.007 0.000 0.835 130 A HN -0.325 7.834 8.150 0.015 0.000 0.443 131 D N -1.662 118.736 120.400 -0.003 0.000 2.256 131 D HA 0.231 4.865 4.640 -0.010 0.000 0.240 131 D C -0.623 175.667 176.300 -0.016 0.000 1.062 131 D CA -0.384 53.609 54.000 -0.012 0.000 0.832 131 D CB 1.643 42.432 40.800 -0.019 0.000 1.135 131 D HN -0.186 8.182 8.370 -0.003 0.000 0.484 132 E N 2.176 122.368 120.200 -0.014 0.000 2.190 132 E HA -0.193 4.152 4.350 -0.008 0.000 0.191 132 E C 1.132 177.708 176.600 -0.041 0.000 0.978 132 E CA 2.408 58.800 56.400 -0.013 0.000 0.839 132 E CB 0.864 30.567 29.700 0.005 0.000 0.787 132 E HN 0.432 8.786 8.360 -0.011 0.000 0.473 133 E N -0.378 119.791 120.200 -0.051 0.000 2.110 133 E HA -0.335 3.952 4.350 -0.104 0.000 0.193 133 E C 2.045 178.581 176.600 -0.106 0.000 0.988 133 E CA 3.134 59.483 56.400 -0.086 0.000 0.804 133 E CB -0.453 29.203 29.700 -0.074 0.000 0.745 133 E HN 0.346 8.683 8.360 -0.039 0.000 0.458 134 R N -1.996 118.457 120.500 -0.079 0.000 2.081 134 R HA -0.273 4.015 4.340 -0.087 0.000 0.235 134 R C 2.276 178.520 176.300 -0.093 0.000 1.131 134 R CA 3.107 59.159 56.100 -0.079 0.000 0.960 134 R CB -0.282 29.987 30.300 -0.052 0.000 0.856 134 R HN 0.207 8.441 8.270 -0.060 0.000 0.436 135 C N -2.106 117.144 119.300 -0.084 0.000 2.413 135 C HA -0.341 4.069 4.460 -0.084 0.000 0.277 135 C C 1.578 176.487 174.990 -0.135 0.000 1.265 135 C CA 3.062 62.024 59.018 -0.094 0.000 1.752 135 C CB -0.482 27.213 27.740 -0.074 0.000 1.998 135 C HN -0.338 7.851 8.230 -0.068 0.000 0.489 136 L N 0.719 121.834 121.223 -0.179 0.000 2.056 136 L HA -0.322 3.866 4.340 -0.253 0.000 0.207 136 L C 2.577 179.234 176.870 -0.356 0.000 1.078 136 L CA 2.708 57.345 54.840 -0.339 0.000 0.749 136 L CB -0.464 41.308 42.059 -0.478 0.000 0.901 136 L HN -0.702 7.421 8.230 -0.158 0.012 0.433 137 S N -0.067 115.482 115.700 -0.252 0.000 2.368 137 S HA -0.311 4.026 4.470 -0.223 0.000 0.225 137 S C 2.161 176.689 174.600 -0.121 0.000 1.030 137 S CA 3.965 62.052 58.200 -0.188 0.000 0.999 137 S CB -0.295 62.824 63.200 -0.135 0.000 0.844 137 S HN -0.482 7.615 8.310 -0.216 0.083 0.459 138 C N 0.939 120.181 119.300 -0.097 0.000 2.489 138 C HA -0.295 4.141 4.460 -0.040 0.000 0.279 138 C C 1.330 176.293 174.990 -0.044 0.000 1.266 138 C CA 4.123 63.107 59.018 -0.056 0.000 1.707 138 C CB -0.864 26.846 27.740 -0.050 0.000 2.059 138 C HN -0.385 7.771 8.230 -0.109 0.008 0.481 139 I N 0.013 120.549 120.570 -0.058 0.000 2.226 139 I HA -0.393 3.732 4.170 -0.075 0.000 0.245 139 I C 2.570 178.750 176.117 0.104 0.000 1.100 139 I CA 4.294 65.577 61.300 -0.029 0.000 1.374 139 I CB 0.106 38.046 38.000 -0.101 0.000 1.057 139 I HN -0.021 8.136 8.210 -0.088 0.000 0.413 140 L N -3.008 118.303 121.223 0.146 0.000 2.291 140 L HA 0.070 4.694 4.340 0.474 0.000 0.214 140 L C 0.723 177.634 176.870 0.068 0.000 1.120 140 L CA 2.094 57.065 54.840 0.219 0.000 0.799 140 L CB -0.370 41.612 42.059 -0.128 0.000 0.925 140 L HN 0.079 8.194 8.230 -0.005 0.112 0.446 141 A N -2.141 120.682 122.820 0.006 0.000 1.933 141 A HA -0.216 4.100 4.320 -0.007 0.000 0.218 141 A C 0.683 178.279 177.584 0.020 0.000 1.175 141 A CA 1.905 53.942 52.037 -0.000 0.000 0.628 141 A CB -0.003 18.988 19.000 -0.015 0.000 0.814 141 A HN -0.467 7.537 8.150 -0.019 0.135 0.444 142 Q N -1.613 118.202 119.800 0.025 0.000 2.296 142 Q HA 0.022 4.379 4.340 0.029 0.000 0.257 142 Q C -0.738 175.279 176.000 0.028 0.000 0.942 142 Q CA -1.112 54.707 55.803 0.026 0.000 0.939 142 Q CB 0.764 29.514 28.738 0.019 0.000 1.198 142 Q HN -0.680 7.589 8.270 0.022 0.014 0.429 143 Q N 5.239 125.057 119.800 0.030 0.000 2.306 143 Q HA 0.092 4.455 4.340 0.038 0.000 0.241 143 Q C -1.283 174.727 176.000 0.016 0.000 0.948 143 Q CA -1.386 54.435 55.803 0.029 0.000 0.886 143 Q CB 0.109 28.865 28.738 0.029 0.000 1.227 143 Q HN 0.372 8.659 8.270 0.030 0.000 0.457 144 P HA 0.091 4.503 4.420 -0.013 0.000 0.277 144 P C -1.382 175.929 177.300 0.019 0.000 1.276 144 P CA -0.601 62.499 63.100 0.000 0.000 0.788 144 P CB 1.001 32.694 31.700 -0.011 0.000 1.114 145 D N -0.745 119.672 120.400 0.028 0.000 2.328 145 D HA 0.106 4.766 4.640 0.033 0.000 0.243 145 D C -0.018 176.308 176.300 0.043 0.000 1.324 145 D CA -0.289 53.736 54.000 0.040 0.000 0.966 145 D CB 0.889 41.724 40.800 0.058 0.000 1.324 145 D HN 0.251 8.636 8.370 0.026 0.000 0.549 146 R N 2.777 123.296 120.500 0.030 0.000 2.310 146 R HA -0.002 4.358 4.340 0.033 0.000 0.202 146 R C 0.893 177.210 176.300 0.028 0.000 0.933 146 R CA 0.495 56.612 56.100 0.028 0.000 1.054 146 R CB 0.076 30.385 30.300 0.016 0.000 0.985 146 R HN 0.259 8.543 8.270 0.024 0.000 0.489 147 L N -1.609 119.633 121.223 0.030 0.000 2.083 147 L HA -0.298 4.055 4.340 0.021 0.000 0.209 147 L C 1.860 178.748 176.870 0.030 0.000 1.083 147 L CA 2.885 57.742 54.840 0.027 0.000 0.752 147 L CB -0.283 41.794 42.059 0.029 0.000 0.899 147 L HN -0.524 7.834 8.230 0.033 -0.108 0.433 148 R N -5.242 115.283 120.500 0.042 0.000 2.362 148 R HA 0.050 4.410 4.340 0.034 0.000 0.227 148 R C -0.695 175.629 176.300 0.040 0.000 0.905 148 R CA 0.706 56.833 56.100 0.044 0.000 1.067 148 R CB 0.705 31.044 30.300 0.065 0.000 1.078 148 R HN -0.807 7.627 8.270 0.051 -0.134 0.516 149 D N -2.199 118.225 120.400 0.040 0.000 2.501 149 D HA 0.217 4.874 4.640 0.029 0.000 0.226 149 D C 0.334 176.644 176.300 0.017 0.000 1.198 149 D CA -0.313 53.707 54.000 0.034 0.000 0.830 149 D CB -0.037 40.794 40.800 0.052 0.000 1.014 149 D HN -0.711 7.496 8.370 0.041 0.187 0.496 150 E N 0.397 120.604 120.200 0.011 0.000 2.110 150 E HA -0.391 3.961 4.350 0.004 0.000 0.193 150 E C 1.716 178.310 176.600 -0.009 0.000 0.988 150 E CA 3.850 60.252 56.400 0.002 0.000 0.804 150 E CB -0.306 29.395 29.700 0.002 0.000 0.745 150 E HN 0.054 8.353 8.360 0.015 0.069 0.458 151 E N -2.092 118.099 120.200 -0.016 0.000 2.106 151 E HA -0.249 4.081 4.350 -0.033 0.000 0.192 151 E C 2.143 178.711 176.600 -0.052 0.000 0.984 151 E CA 2.504 58.884 56.400 -0.034 0.000 0.806 151 E CB -0.198 29.481 29.700 -0.036 0.000 0.750 151 E HN 0.208 8.554 8.360 -0.010 0.008 0.458 152 L N -1.174 120.023 121.223 -0.044 0.000 2.083 152 L HA -0.283 3.971 4.340 -0.144 0.000 0.209 152 L C 1.910 178.759 176.870 -0.035 0.000 1.083 152 L CA 2.920 57.722 54.840 -0.063 0.000 0.752 152 L CB -0.432 41.631 42.059 0.006 0.000 0.899 152 L HN -0.354 7.862 8.230 -0.024 0.000 0.433 153 A N -0.979 121.839 122.820 -0.004 0.000 1.902 153 A HA -0.255 4.350 4.320 0.028 -0.269 0.217 153 A C 2.412 179.989 177.584 -0.012 0.000 1.181 153 A CA 2.763 54.804 52.037 0.006 0.000 0.623 153 A CB -0.746 18.257 19.000 0.005 0.000 0.818 153 A HN -0.002 8.147 8.150 -0.001 0.000 0.443 154 E N -1.102 119.082 120.200 -0.027 0.000 2.106 154 E HA -0.311 4.026 4.350 -0.022 0.000 0.192 154 E C 2.487 179.057 176.600 -0.051 0.000 0.984 154 E CA 2.605 58.985 56.400 -0.032 0.000 0.806 154 E CB -0.038 29.642 29.700 -0.034 0.000 0.750 154 E HN -0.759 7.576 8.360 -0.028 0.008 0.458 155 L N -0.182 120.989 121.223 -0.087 0.000 2.046 155 L HA -0.408 3.865 4.340 -0.112 0.000 0.208 155 L C 1.573 178.374 176.870 -0.116 0.000 1.077 155 L CA 3.374 58.131 54.840 -0.138 0.000 0.747 155 L CB 0.134 42.046 42.059 -0.246 0.000 0.896 155 L HN -0.323 7.779 8.230 -0.089 0.075 0.432 156 E N -2.178 117.979 120.200 -0.070 0.000 2.150 156 E HA -0.383 4.018 4.350 0.086 0.000 0.193 156 E C 2.049 178.669 176.600 0.033 0.000 0.985 156 E CA 2.660 59.094 56.400 0.057 0.000 0.814 156 E CB -0.769 29.044 29.700 0.189 0.000 0.752 156 E HN 0.079 8.397 8.360 -0.072 0.000 0.466 157 D N 0.831 121.236 120.400 0.007 0.000 2.144 157 D HA -0.233 4.411 4.640 0.007 0.000 0.200 157 D C 2.122 178.419 176.300 -0.004 0.000 0.978 157 D CA 2.922 56.923 54.000 0.002 0.000 0.833 157 D CB -0.454 40.342 40.800 -0.006 0.000 0.961 157 D HN -0.372 7.897 8.370 -0.004 0.099 0.470 158 A N -0.682 122.129 122.820 -0.015 0.000 1.930 158 A HA -0.162 4.150 4.320 -0.013 0.000 0.217 158 A C 2.055 179.634 177.584 -0.008 0.000 1.175 158 A CA 2.818 54.846 52.037 -0.016 0.000 0.627 158 A CB -0.447 18.535 19.000 -0.030 0.000 0.815 158 A HN -0.045 8.091 8.150 -0.024 0.000 0.443 159 L N -0.854 120.367 121.223 -0.002 0.000 2.083 159 L HA -0.341 4.005 4.340 0.010 0.000 0.209 159 L C 1.387 178.269 176.870 0.020 0.000 1.083 159 L CA 2.753 57.603 54.840 0.016 0.000 0.752 159 L CB -0.297 41.790 42.059 0.046 0.000 0.899 159 L HN -0.413 7.713 8.230 -0.009 0.099 0.433 160 R N -1.422 119.090 120.500 0.019 0.000 2.091 160 R HA -0.454 3.896 4.340 0.016 0.000 0.238 160 R C 1.438 177.743 176.300 0.007 0.000 1.136 160 R CA 3.532 59.640 56.100 0.013 0.000 0.959 160 R CB -0.351 29.955 30.300 0.009 0.000 0.856 160 R HN -0.339 7.843 8.270 0.019 0.100 0.437 161 N N -2.678 116.024 118.700 0.003 0.000 2.142 161 N HA -0.191 4.549 4.740 0.000 0.000 0.186 161 N C 1.817 177.329 175.510 0.002 0.000 1.023 161 N CA 2.200 55.250 53.050 0.001 0.000 0.852 161 N CB 0.061 38.547 38.487 -0.002 0.000 0.998 161 N HN -0.823 7.559 8.380 0.003 0.000 0.424 162 L N -2.569 118.656 121.223 0.003 0.000 2.046 162 L HA -0.277 4.064 4.340 0.002 0.000 0.208 162 L C 0.868 177.742 176.870 0.006 0.000 1.077 162 L CA 2.180 57.022 54.840 0.004 0.000 0.747 162 L CB 0.104 42.166 42.059 0.005 0.000 0.896 162 L HN -0.780 7.452 8.230 0.003 0.000 0.432 163 K N -0.596 119.810 120.400 0.009 0.000 2.276 163 K HA -0.052 4.273 4.320 0.009 0.000 0.283 163 K C -0.784 175.820 176.600 0.005 0.000 1.044 163 K CA 0.685 56.978 56.287 0.009 0.000 0.944 163 K CB 0.614 33.121 32.500 0.013 0.000 1.012 163 K HN -0.686 7.571 8.250 0.010 0.000 0.472 164 C N 5.698 125.000 119.300 0.004 0.000 3.335 164 C HA 0.242 4.703 4.460 0.002 0.000 0.217 164 C C 0.083 175.074 174.990 0.002 0.000 1.330 164 C CA -0.810 58.210 59.018 0.003 0.000 1.470 164 C CB 0.504 28.246 27.740 0.002 0.000 1.806 164 C HN 0.343 8.576 8.230 0.005 0.000 0.468 165 G N 0.321 109.123 108.800 0.002 0.000 2.588 165 G HA2 0.032 3.993 3.960 0.002 0.000 0.278 165 G HA3 0.032 3.993 3.960 0.001 0.000 0.278 165 G C -0.716 174.184 174.900 0.001 0.000 1.307 165 G CA -0.341 44.760 45.100 0.001 0.000 1.016 165 G HN -0.349 7.942 8.290 0.002 0.000 0.503 166 S N -1.204 114.496 115.700 0.000 0.000 3.572 166 S HA -0.230 4.241 4.470 0.000 0.000 0.394 166 S C -0.146 174.455 174.600 0.000 0.000 0.923 166 S CA -0.436 57.764 58.200 0.000 0.000 1.291 166 S CB -0.082 63.118 63.200 -0.000 0.000 0.914 166 S HN 0.074 8.384 8.310 0.001 0.000 0.545 167 G N -0.131 108.669 108.800 0.001 0.000 2.491 167 G HA2 0.015 3.975 3.960 0.001 0.000 0.242 167 G HA3 0.015 3.975 3.960 0.001 0.000 0.242 167 G C 0.119 175.019 174.900 0.000 0.000 1.266 167 G CA -0.530 44.570 45.100 0.001 0.000 0.844 167 G HN -0.142 8.148 8.290 0.001 0.000 0.571 168 A N 3.699 126.520 122.820 0.000 0.000 1.972 168 A HA -0.206 4.114 4.320 0.000 0.000 0.219 168 A C 0.884 178.469 177.584 0.000 0.000 1.169 168 A CA 0.974 53.011 52.037 0.000 0.000 0.635 168 A CB 0.045 19.045 19.000 0.000 0.000 0.810 168 A HN 0.242 8.393 8.150 0.000 0.000 0.446 169 R N 0.000 120.500 120.500 0.000 0.000 2.786 169 R HA 0.000 4.340 4.340 0.000 0.000 0.208 169 R CA 0.000 56.100 56.100 0.000 0.000 0.921 169 R CB 0.000 30.300 30.300 0.000 0.000 0.687 169 R HN 0.000 8.247 8.270 0.000 0.023 0.535