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 2acz_1_D DATA FIRST_RESID 3 DATA SEQUENCE SNASALGRNG VHDFILVRAT AIVLTLYIIY MVGFFATSGE LTYEVWIGFF DATA SEQUENCE ASAFTKVFTL LALFSILIHA WIGMWQVLTD YVKPLALRLM LQLVIVVALV DATA SEQUENCE VYVIYGFVVV WGV 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 3 S HA 0.000 4.470 4.470 0.000 0.000 0.327 3 S C 0.000 174.583 174.600 -0.029 0.000 1.055 3 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 3 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 4 N N 2.169 120.865 118.700 -0.007 0.000 2.047 4 N HA -0.122 4.618 4.740 -0.000 0.000 0.292 4 N C 1.274 176.770 175.510 -0.023 0.000 1.356 4 N CA 0.727 53.796 53.050 0.032 0.000 0.836 4 N CB 0.546 39.106 38.487 0.122 0.000 1.113 4 N HN 0.784 9.164 8.380 0.000 0.000 0.495 5 A N 2.794 125.635 122.820 0.034 0.000 2.225 5 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 5 A C 1.797 179.421 177.584 0.066 0.000 1.164 5 A CA 1.490 53.548 52.037 0.035 0.000 0.710 5 A CB -0.115 18.916 19.000 0.052 0.000 0.780 5 A HN 0.737 8.887 8.150 0.000 0.000 0.473 6 S N -1.567 114.191 115.700 0.096 0.000 2.512 6 S HA 0.592 5.062 4.470 -0.000 0.000 0.216 6 S C 0.850 175.381 174.600 -0.116 0.000 1.006 6 S CA 0.278 58.585 58.200 0.178 0.000 0.915 6 S CB -0.194 63.258 63.200 0.420 0.000 0.824 6 S HN 0.739 9.049 8.310 0.000 0.000 0.497 7 A N 1.630 124.072 122.820 -0.629 0.000 2.322 7 A HA 0.689 5.009 4.320 -0.000 0.000 0.269 7 A C 0.966 178.187 177.584 -0.604 0.000 1.094 7 A CA -0.638 50.646 52.037 -1.256 0.000 0.807 7 A CB 0.296 18.390 19.000 -1.510 0.000 1.047 7 A HN 0.370 8.520 8.150 0.000 0.000 0.487 8 L N 1.836 122.627 121.223 -0.721 0.000 2.013 8 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 8 L C 1.844 178.441 176.870 -0.456 0.000 1.081 8 L CA 1.210 55.538 54.840 -0.853 0.000 0.751 8 L CB -0.684 40.642 42.059 -1.220 0.000 0.901 8 L HN 0.918 9.148 8.230 0.000 0.000 0.440 9 G N -0.701 107.897 108.800 -0.337 0.000 2.720 9 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.237 9 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.237 9 G C 0.720 175.615 174.900 -0.008 0.000 1.239 9 G CA -0.257 44.881 45.100 0.063 0.000 0.847 9 G HN 0.327 8.617 8.290 0.000 0.000 0.593 10 R N 0.472 120.973 120.500 0.001 0.000 2.119 10 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 10 R C 0.592 176.832 176.300 -0.099 0.000 1.088 10 R CA 1.360 57.361 56.100 -0.165 0.000 0.984 10 R CB -0.065 30.039 30.300 -0.328 0.000 0.884 10 R HN 0.795 9.065 8.270 0.000 0.000 0.447 11 N N -2.837 115.842 118.700 -0.034 0.000 3.522 11 N HA 0.102 4.842 4.740 -0.000 0.000 0.328 11 N C 0.705 176.231 175.510 0.027 0.000 1.623 11 N CA -0.160 52.882 53.050 -0.014 0.000 0.812 11 N CB -0.233 38.244 38.487 -0.016 0.000 2.008 11 N HN -0.155 8.225 8.380 0.000 0.000 0.601 12 G N 0.005 108.824 108.800 0.032 0.000 2.484 12 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 12 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 12 G C 1.149 176.100 174.900 0.086 0.000 1.219 12 G CA 1.770 46.901 45.100 0.052 0.000 0.791 12 G HN 0.387 8.677 8.290 0.000 0.000 0.550 13 V N 0.744 120.697 119.914 0.065 0.000 2.453 13 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 13 V C 2.424 178.624 176.094 0.178 0.000 1.068 13 V CA 2.452 64.815 62.300 0.106 0.000 1.070 13 V CB -0.844 31.014 31.823 0.059 0.000 0.664 13 V HN 0.541 8.732 8.190 0.000 0.000 0.461 14 H N 0.400 119.482 119.070 0.020 0.000 2.333 14 H HA -0.096 4.460 4.556 -0.000 0.000 0.302 14 H C 2.120 177.434 175.328 -0.023 0.000 1.075 14 H CA 1.893 57.931 56.048 -0.016 0.000 1.348 14 H CB -0.207 29.515 29.762 -0.067 0.000 1.393 14 H HN 0.348 8.628 8.280 0.000 0.000 0.509 15 D N -0.485 119.913 120.400 -0.004 0.000 2.097 15 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 15 D C 2.045 178.343 176.300 -0.004 0.000 0.984 15 D CA 0.834 54.788 54.000 -0.076 0.000 0.826 15 D CB -0.583 40.204 40.800 -0.023 0.000 0.973 15 D HN 0.308 8.678 8.370 0.000 0.000 0.460 16 F N 1.340 121.255 119.950 -0.059 0.000 2.069 16 F HA -0.162 4.364 4.527 -0.000 0.000 0.298 16 F C 2.257 178.028 175.800 -0.048 0.000 1.113 16 F CA 1.280 59.258 58.000 -0.036 0.000 1.214 16 F CB -0.344 38.651 39.000 -0.008 0.000 0.978 16 F HN -0.100 8.200 8.300 0.000 0.000 0.474 17 I N -0.259 120.351 120.570 0.068 0.000 2.202 17 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 17 I C 2.422 178.453 176.117 -0.143 0.000 1.091 17 I CA 1.271 62.540 61.300 -0.052 0.000 1.368 17 I CB -0.518 37.509 38.000 0.044 0.000 1.058 17 I HN 0.198 8.408 8.210 0.000 0.000 0.410 18 L N -0.085 121.015 121.223 -0.205 0.000 2.042 18 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 18 L C 2.570 179.344 176.870 -0.160 0.000 1.076 18 L CA 1.096 55.797 54.840 -0.230 0.000 0.749 18 L CB -0.601 41.233 42.059 -0.375 0.000 0.893 18 L HN 0.101 8.331 8.230 0.000 0.000 0.432 19 V N -0.265 119.539 119.914 -0.183 0.000 2.233 19 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 19 V C 2.657 178.734 176.094 -0.028 0.000 1.050 19 V CA 1.836 64.039 62.300 -0.161 0.000 1.010 19 V CB -0.547 31.127 31.823 -0.247 0.000 0.637 19 V HN 0.366 8.556 8.190 0.000 0.000 0.444 20 R N 0.476 120.877 120.500 -0.166 0.000 2.096 20 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 20 R C 2.306 178.570 176.300 -0.061 0.000 1.139 20 R CA 1.790 57.798 56.100 -0.152 0.000 0.952 20 R CB -1.250 28.870 30.300 -0.300 0.000 0.854 20 R HN 0.570 8.840 8.270 0.000 0.000 0.436 21 A N -0.157 122.628 122.820 -0.057 0.000 1.898 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 21 A C 2.148 179.737 177.584 0.007 0.000 1.181 21 A CA 2.061 54.086 52.037 -0.021 0.000 0.620 21 A CB -1.107 17.878 19.000 -0.025 0.000 0.819 21 A HN 0.530 8.680 8.150 0.000 0.000 0.442 22 T N -1.945 112.625 114.554 0.026 0.000 2.915 22 T HA 0.129 4.479 4.350 -0.000 0.000 0.269 22 T C 1.899 176.593 174.700 -0.010 0.000 1.071 22 T CA 1.427 63.549 62.100 0.037 0.000 1.132 22 T CB -0.514 68.403 68.868 0.081 0.000 0.878 22 T HN 0.532 8.772 8.240 0.000 0.000 0.479 23 A N 2.352 125.173 122.820 0.002 0.000 1.841 23 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 23 A C 2.354 179.915 177.584 -0.038 0.000 1.199 23 A CA 1.646 53.632 52.037 -0.085 0.000 0.621 23 A CB -1.027 17.970 19.000 -0.005 0.000 0.835 23 A HN 0.551 8.701 8.150 0.000 0.000 0.445 24 I N -0.223 120.347 120.570 -0.001 0.000 2.113 24 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 24 I C 2.389 178.540 176.117 0.057 0.000 1.064 24 I CA 1.795 63.111 61.300 0.027 0.000 1.320 24 I CB -0.698 37.318 38.000 0.028 0.000 1.028 24 I HN 0.192 8.402 8.210 0.000 0.000 0.406 25 V N 0.963 120.913 119.914 0.061 0.000 2.287 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 25 V C 2.374 178.525 176.094 0.095 0.000 1.053 25 V CA 1.885 64.252 62.300 0.111 0.000 1.027 25 V CB -0.613 31.265 31.823 0.093 0.000 0.646 25 V HN 0.395 8.585 8.190 0.000 0.000 0.447 26 L N -0.449 120.783 121.223 0.016 0.000 2.265 26 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 26 L C 2.503 179.389 176.870 0.028 0.000 1.117 26 L CA 1.428 56.263 54.840 -0.009 0.000 0.782 26 L CB -0.665 41.330 42.059 -0.106 0.000 0.914 26 L HN 0.399 8.629 8.230 0.000 0.000 0.441 27 T N -0.085 114.487 114.554 0.030 0.000 2.735 27 T HA -0.076 4.274 4.350 -0.000 0.000 0.256 27 T C 1.932 176.678 174.700 0.076 0.000 1.042 27 T CA 0.936 63.060 62.100 0.040 0.000 1.147 27 T CB -0.138 68.753 68.868 0.038 0.000 0.865 27 T HN 0.155 8.395 8.240 0.000 0.000 0.421 28 L N -0.015 121.286 121.223 0.129 0.000 1.990 28 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 28 L C 2.409 179.362 176.870 0.138 0.000 1.072 28 L CA 1.918 56.886 54.840 0.214 0.000 0.755 28 L CB -0.814 41.461 42.059 0.360 0.000 0.889 28 L HN 0.264 8.494 8.230 0.000 0.000 0.432 29 Y N 0.794 120.942 120.300 -0.253 0.000 2.151 29 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 29 Y C 2.398 178.176 175.900 -0.204 0.000 1.166 29 Y CA 1.578 59.230 58.100 -0.747 0.000 1.163 29 Y CB -0.257 37.720 38.460 -0.805 0.000 0.974 29 Y HN 0.037 8.317 8.280 0.000 0.000 0.511 30 I N -0.588 119.904 120.570 -0.131 0.000 2.163 30 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 30 I C 2.375 178.462 176.117 -0.050 0.000 1.081 30 I CA 1.573 62.809 61.300 -0.106 0.000 1.353 30 I CB -0.528 37.470 38.000 -0.003 0.000 1.054 30 I HN 0.204 8.414 8.210 0.000 0.000 0.407 31 I N 0.207 120.790 120.570 0.022 0.000 2.068 31 I HA -0.424 3.746 4.170 -0.000 0.000 0.238 31 I C 2.714 178.887 176.117 0.093 0.000 1.046 31 I CA 2.142 63.482 61.300 0.066 0.000 1.306 31 I CB -0.734 37.331 38.000 0.107 0.000 1.023 31 I HN 0.229 8.439 8.210 0.000 0.000 0.399 32 Y N 0.958 121.263 120.300 0.009 0.000 2.139 32 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 32 Y C 2.593 178.519 175.900 0.044 0.000 1.179 32 Y CA 1.849 59.992 58.100 0.072 0.000 1.161 32 Y CB -0.079 38.488 38.460 0.178 0.000 0.970 32 Y HN 0.094 8.373 8.280 0.000 0.000 0.511 33 M N -1.268 118.331 119.600 -0.002 0.000 2.254 33 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 33 M C 2.100 178.530 176.300 0.216 0.000 1.066 33 M CA 0.847 56.177 55.300 0.050 0.000 1.123 33 M CB -0.960 31.567 32.600 -0.122 0.000 1.388 33 M HN 0.257 8.547 8.290 0.000 0.000 0.425 34 V N -0.039 119.940 119.914 0.108 0.000 2.323 34 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 34 V C 2.588 178.735 176.094 0.088 0.000 1.041 34 V CA 1.951 64.321 62.300 0.116 0.000 1.025 34 V CB -1.444 30.405 31.823 0.044 0.000 0.656 34 V HN 0.508 8.698 8.190 0.000 0.000 0.451 35 G N -0.355 108.459 108.800 0.024 0.000 2.476 35 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G C 1.523 176.375 174.900 -0.080 0.000 1.164 35 G CA 1.347 46.428 45.100 -0.031 0.000 0.768 35 G HN 0.486 8.776 8.290 0.000 0.000 0.560 36 F N 0.886 120.663 119.950 -0.289 0.000 2.010 36 F HA -0.025 4.502 4.527 -0.000 0.000 0.296 36 F C 2.426 178.033 175.800 -0.321 0.000 1.146 36 F CA 1.731 59.446 58.000 -0.474 0.000 1.181 36 F CB -0.692 37.767 39.000 -0.902 0.000 0.965 36 F HN 0.115 8.415 8.300 0.000 0.000 0.480 37 F N 0.726 120.513 119.950 -0.271 0.000 2.147 37 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 37 F C 2.493 178.105 175.800 -0.314 0.000 1.084 37 F CA 1.367 59.175 58.000 -0.320 0.000 1.268 37 F CB -0.915 38.078 39.000 -0.012 0.000 1.009 37 F HN 0.154 8.454 8.300 0.000 0.000 0.486 38 A N -1.507 121.292 122.820 -0.035 0.000 2.239 38 A HA -0.002 4.318 4.320 -0.000 0.000 0.209 38 A C 1.169 178.668 177.584 -0.142 0.000 1.171 38 A CA 1.399 53.395 52.037 -0.068 0.000 0.768 38 A CB -0.647 18.329 19.000 -0.040 0.000 0.790 38 A HN 0.226 8.376 8.150 0.000 0.000 0.478 39 T N -0.873 113.526 114.554 -0.259 0.000 3.448 39 T HA 0.389 4.739 4.350 -0.000 0.000 0.271 39 T C 0.417 174.885 174.700 -0.388 0.000 1.002 39 T CA 0.367 62.305 62.100 -0.270 0.000 0.995 39 T CB 0.415 69.134 68.868 -0.248 0.000 1.153 39 T HN 0.247 8.487 8.240 0.000 0.000 0.510 40 S N -0.284 115.196 115.700 -0.366 0.000 3.552 40 S HA 0.480 4.950 4.470 -0.000 0.000 0.251 40 S C 1.829 176.305 174.600 -0.206 0.000 1.119 40 S CA 0.224 58.194 58.200 -0.383 0.000 0.830 40 S CB 0.131 62.930 63.200 -0.669 0.000 0.946 40 S HN 0.629 8.939 8.310 0.000 0.000 0.470 41 G N 2.236 110.946 108.800 -0.150 0.000 4.230 41 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.340 41 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.340 41 G C -0.146 174.711 174.900 -0.072 0.000 1.315 41 G CA 0.766 45.814 45.100 -0.087 0.000 1.033 41 G HN 0.534 8.824 8.290 0.000 0.000 0.741 42 E N 0.898 121.056 120.200 -0.071 0.000 2.105 42 E HA 0.513 4.863 4.350 -0.000 0.000 0.285 42 E C -0.578 175.990 176.600 -0.054 0.000 1.055 42 E CA -0.566 55.804 56.400 -0.050 0.000 0.843 42 E CB 1.305 30.984 29.700 -0.034 0.000 1.067 42 E HN 0.311 8.671 8.360 0.000 0.000 0.398 43 L N 4.182 125.375 121.223 -0.050 0.000 2.255 43 L HA 0.224 4.564 4.340 -0.000 0.000 0.289 43 L C -0.456 176.431 176.870 0.030 0.000 1.046 43 L CA 0.079 54.898 54.840 -0.035 0.000 0.816 43 L CB 1.055 43.045 42.059 -0.116 0.000 1.197 43 L HN 0.369 8.599 8.230 0.000 0.000 0.427 44 T N 4.364 118.966 114.554 0.079 0.000 2.856 44 T HA 0.039 4.389 4.350 -0.000 0.000 0.292 44 T C 0.779 175.607 174.700 0.214 0.000 0.980 44 T CA 0.012 62.187 62.100 0.125 0.000 1.091 44 T CB 0.622 69.550 68.868 0.099 0.000 0.936 44 T HN 0.508 8.748 8.240 0.000 0.000 0.503 45 Y N 2.469 122.849 120.300 0.133 0.000 2.365 45 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 45 Y C 1.967 177.994 175.900 0.211 0.000 1.162 45 Y CA 1.563 59.779 58.100 0.193 0.000 1.260 45 Y CB -0.092 38.448 38.460 0.134 0.000 0.976 45 Y HN 0.606 8.886 8.280 0.000 0.000 0.548 46 E N -0.843 119.398 120.200 0.067 0.000 2.112 46 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 46 E C 2.461 179.085 176.600 0.039 0.000 0.979 46 E CA 1.274 57.672 56.400 -0.003 0.000 0.814 46 E CB -0.781 28.957 29.700 0.064 0.000 0.762 46 E HN 0.428 8.788 8.360 0.000 0.000 0.460 47 V N 0.958 120.948 119.914 0.127 0.000 2.453 47 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 47 V C 2.093 178.396 176.094 0.348 0.000 1.048 47 V CA 1.381 63.800 62.300 0.198 0.000 1.049 47 V CB -0.573 31.354 31.823 0.174 0.000 0.672 47 V HN 0.362 8.552 8.190 0.000 0.000 0.457 48 W N 0.309 121.662 121.300 0.088 0.000 2.352 48 W HA -0.163 4.497 4.660 -0.000 0.000 0.322 48 W C 2.376 178.950 176.519 0.093 0.000 1.208 48 W CA 1.582 59.009 57.345 0.136 0.000 1.286 48 W CB -0.137 29.371 29.460 0.080 0.000 1.167 48 W HN 0.175 8.355 8.180 0.000 0.000 0.469 49 I N 1.415 121.892 120.570 -0.156 0.000 2.850 49 I HA -0.161 4.009 4.170 -0.000 0.000 0.266 49 I C 2.050 178.084 176.117 -0.139 0.000 1.257 49 I CA 1.669 62.782 61.300 -0.311 0.000 1.465 49 I CB -0.691 36.972 38.000 -0.561 0.000 1.091 49 I HN 0.056 8.266 8.210 0.000 0.000 0.467 50 G N -0.067 108.713 108.800 -0.033 0.000 2.539 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 50 G C 1.323 176.255 174.900 0.055 0.000 1.141 50 G CA -0.006 45.105 45.100 0.018 0.000 0.806 50 G HN 0.434 8.724 8.290 0.000 0.000 0.533 51 F N 0.517 120.394 119.950 -0.121 0.000 2.293 51 F HA 0.308 4.835 4.527 -0.000 0.000 0.297 51 F C 1.566 177.125 175.800 -0.402 0.000 1.089 51 F CA 0.057 57.889 58.000 -0.280 0.000 1.377 51 F CB 0.082 38.754 39.000 -0.547 0.000 1.051 51 F HN 0.090 8.390 8.300 0.000 0.000 0.511 52 F N -0.297 119.319 119.950 -0.556 0.000 2.754 52 F HA 0.311 4.838 4.527 -0.000 0.000 0.297 52 F C 2.273 177.865 175.800 -0.346 0.000 1.122 52 F CA 0.601 58.252 58.000 -0.581 0.000 1.400 52 F CB -0.765 37.871 39.000 -0.606 0.000 1.117 52 F HN 0.030 8.330 8.300 0.000 0.000 0.587 53 A N -0.959 121.796 122.820 -0.109 0.000 2.016 53 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 53 A C 1.562 179.095 177.584 -0.086 0.000 1.162 53 A CA 0.615 52.611 52.037 -0.069 0.000 0.662 53 A CB -0.702 18.273 19.000 -0.041 0.000 0.812 53 A HN 0.147 8.297 8.150 0.000 0.000 0.450 54 S N -0.043 115.579 115.700 -0.131 0.000 2.544 54 S HA 0.313 4.783 4.470 -0.000 0.000 0.290 54 S C 1.439 175.985 174.600 -0.091 0.000 1.276 54 S CA 0.188 58.333 58.200 -0.091 0.000 1.075 54 S CB 0.696 63.844 63.200 -0.086 0.000 0.849 54 S HN 0.811 9.121 8.310 0.000 0.000 0.494 55 A N 5.989 128.789 122.820 -0.033 0.000 1.903 55 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 55 A C 1.793 179.334 177.584 -0.072 0.000 1.191 55 A CA 1.973 53.983 52.037 -0.045 0.000 0.638 55 A CB -1.165 17.825 19.000 -0.017 0.000 0.823 55 A HN 0.979 9.129 8.150 0.000 0.000 0.451 56 F N 0.952 120.813 119.950 -0.148 0.000 2.120 56 F HA -0.213 4.314 4.527 0.000 0.000 0.300 56 F C 2.632 178.296 175.800 -0.227 0.000 1.095 56 F CA 2.388 60.282 58.000 -0.178 0.000 1.249 56 F CB -0.401 38.529 39.000 -0.117 0.000 0.995 56 F HN 0.224 8.524 8.300 0.000 0.000 0.480 57 T N 0.068 114.568 114.554 -0.090 0.000 2.821 57 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 57 T C 1.869 176.357 174.700 -0.353 0.000 1.046 57 T CA 1.444 63.333 62.100 -0.353 0.000 1.139 57 T CB -0.143 68.108 68.868 -1.028 0.000 0.871 57 T HN 0.237 8.477 8.240 0.000 0.000 0.454 58 K N 0.692 120.914 120.400 -0.296 0.000 2.026 58 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 58 K C 2.280 178.737 176.600 -0.238 0.000 1.048 58 K CA 0.984 57.130 56.287 -0.235 0.000 0.929 58 K CB -0.428 31.975 32.500 -0.162 0.000 0.713 58 K HN 0.148 8.398 8.250 0.000 0.000 0.439 59 V N 1.053 120.816 119.914 -0.252 0.000 2.407 59 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 59 V C 2.034 177.985 176.094 -0.238 0.000 1.055 59 V CA 1.446 63.581 62.300 -0.274 0.000 1.049 59 V CB -0.517 31.105 31.823 -0.336 0.000 0.662 59 V HN 0.198 8.388 8.190 0.000 0.000 0.455 60 F N 1.441 121.119 119.950 -0.453 0.000 2.128 60 F HA -0.094 4.433 4.527 -0.000 0.000 0.295 60 F C 2.558 178.066 175.800 -0.488 0.000 1.100 60 F CA 1.785 59.543 58.000 -0.403 0.000 1.260 60 F CB -1.124 37.666 39.000 -0.350 0.000 1.009 60 F HN 0.141 8.441 8.300 0.000 0.000 0.476 61 T N 1.515 115.948 114.554 -0.201 0.000 2.635 61 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 61 T C 2.296 176.744 174.700 -0.420 0.000 1.040 61 T CA 1.925 63.793 62.100 -0.386 0.000 1.156 61 T CB -0.695 68.093 68.868 -0.134 0.000 0.863 61 T HN 0.187 8.427 8.240 0.000 0.000 0.430 62 L N 0.276 121.297 121.223 -0.337 0.000 2.141 62 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 62 L C 2.427 179.177 176.870 -0.200 0.000 1.094 62 L CA 0.565 55.192 54.840 -0.356 0.000 0.763 62 L CB -0.518 41.199 42.059 -0.571 0.000 0.908 62 L HN 0.225 8.455 8.230 0.000 0.000 0.437 63 L N 0.021 121.145 121.223 -0.164 0.000 2.275 63 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 63 L C 2.439 179.287 176.870 -0.035 0.000 1.119 63 L CA 1.603 56.424 54.840 -0.032 0.000 0.790 63 L CB -0.429 41.628 42.059 -0.003 0.000 0.919 63 L HN 0.112 8.342 8.230 0.000 0.000 0.443 64 A N -0.352 122.304 122.820 -0.273 0.000 1.843 64 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 64 A C 2.149 179.633 177.584 -0.167 0.000 1.202 64 A CA 1.478 53.290 52.037 -0.375 0.000 0.607 64 A CB -0.837 17.574 19.000 -0.982 0.000 0.847 64 A HN 0.418 8.568 8.150 0.000 0.000 0.445 65 L N -1.708 119.428 121.223 -0.144 0.000 2.013 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 65 L C 2.494 179.424 176.870 0.099 0.000 1.073 65 L CA 1.943 56.784 54.840 0.002 0.000 0.753 65 L CB -0.630 41.433 42.059 0.007 0.000 0.890 65 L HN 0.498 8.728 8.230 0.000 0.000 0.432 66 F N 0.176 120.119 119.950 -0.012 0.000 2.134 66 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 66 F C 2.622 178.451 175.800 0.048 0.000 1.097 66 F CA 1.663 59.691 58.000 0.047 0.000 1.264 66 F CB -0.279 38.742 39.000 0.036 0.000 1.001 66 F HN -0.089 8.211 8.300 0.000 0.000 0.479 67 S N 0.501 116.181 115.700 -0.033 0.000 2.402 67 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 67 S C 2.117 176.688 174.600 -0.049 0.000 1.021 67 S CA 1.302 59.453 58.200 -0.082 0.000 0.974 67 S CB -0.386 62.803 63.200 -0.018 0.000 0.800 67 S HN 0.390 8.700 8.310 0.000 0.000 0.484 68 I N 1.061 121.626 120.570 -0.009 0.000 2.233 68 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 68 I C 2.311 178.488 176.117 0.101 0.000 1.093 68 I CA 0.603 61.946 61.300 0.071 0.000 1.380 68 I CB -0.476 37.582 38.000 0.095 0.000 1.067 68 I HN 0.282 8.492 8.210 0.000 0.000 0.413 69 L N 1.753 123.008 121.223 0.053 0.000 1.978 69 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 69 L C 2.360 179.292 176.870 0.103 0.000 1.075 69 L CA 2.093 56.982 54.840 0.082 0.000 0.767 69 L CB -0.836 41.238 42.059 0.024 0.000 0.890 69 L HN 0.147 8.377 8.230 0.000 0.000 0.434 70 I N -1.129 119.379 120.570 -0.102 0.000 2.127 70 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 70 I C 2.579 178.671 176.117 -0.041 0.000 1.075 70 I CA 1.809 63.019 61.300 -0.150 0.000 1.334 70 I CB -0.587 37.238 38.000 -0.292 0.000 1.040 70 I HN 0.505 8.715 8.210 0.000 0.000 0.405 71 H N 0.884 119.917 119.070 -0.062 0.000 2.256 71 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 71 H C 2.243 177.605 175.328 0.056 0.000 1.071 71 H CA 2.125 58.161 56.048 -0.019 0.000 1.280 71 H CB -0.111 29.641 29.762 -0.017 0.000 1.370 71 H HN 0.278 8.558 8.280 0.000 0.000 0.490 72 A N 0.835 123.794 122.820 0.231 0.000 1.908 72 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 72 A C 2.310 180.021 177.584 0.212 0.000 1.181 72 A CA 1.508 53.667 52.037 0.204 0.000 0.627 72 A CB -1.397 17.728 19.000 0.208 0.000 0.818 72 A HN 0.792 8.942 8.150 0.000 0.000 0.445 73 W N 1.061 122.360 121.300 -0.001 0.000 2.317 73 W HA -0.232 4.428 4.660 -0.000 0.000 0.318 73 W C 1.883 178.422 176.519 0.033 0.000 1.227 73 W CA 1.980 59.326 57.345 0.001 0.000 1.269 73 W CB -0.879 28.554 29.460 -0.046 0.000 1.155 73 W HN 0.378 8.558 8.180 0.000 0.000 0.484 74 I N 0.456 121.180 120.570 0.257 0.000 2.226 74 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 74 I C 2.664 178.897 176.117 0.193 0.000 1.100 74 I CA 1.621 62.999 61.300 0.130 0.000 1.374 74 I CB -1.398 36.544 38.000 -0.096 0.000 1.057 74 I HN 0.024 8.234 8.210 0.000 0.000 0.413 75 G N 1.134 109.977 108.800 0.071 0.000 2.453 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 75 G C 1.607 176.570 174.900 0.106 0.000 1.201 75 G CA 0.476 45.608 45.100 0.054 0.000 0.784 75 G HN 0.089 8.379 8.290 0.000 0.000 0.545 76 M N -0.569 119.109 119.600 0.131 0.000 2.195 76 M HA -0.050 4.430 4.480 -0.000 0.000 0.260 76 M C 2.136 178.514 176.300 0.130 0.000 1.066 76 M CA 0.518 55.881 55.300 0.105 0.000 1.089 76 M CB -1.271 31.388 32.600 0.099 0.000 1.377 76 M HN 0.606 8.896 8.290 0.000 0.000 0.411 77 W N 1.612 122.952 121.300 0.066 0.000 2.388 77 W HA -0.163 4.497 4.660 -0.000 0.000 0.294 77 W C 2.271 178.797 176.519 0.012 0.000 1.212 77 W CA 1.376 58.764 57.345 0.071 0.000 1.271 77 W CB -0.301 29.258 29.460 0.165 0.000 1.126 77 W HN 0.305 8.485 8.180 0.000 0.000 0.535 78 Q N -0.274 119.587 119.800 0.102 0.000 2.124 78 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 78 Q C 2.104 177.918 176.000 -0.310 0.000 0.977 78 Q CA 2.093 57.814 55.803 -0.136 0.000 0.850 78 Q CB -0.414 28.350 28.738 0.043 0.000 0.901 78 Q HN 0.231 8.501 8.270 0.000 0.000 0.429 79 V N 0.779 120.553 119.914 -0.234 0.000 2.239 79 V HA -0.249 3.871 4.120 -0.000 0.000 0.242 79 V C 2.188 178.053 176.094 -0.381 0.000 1.038 79 V CA 1.461 63.560 62.300 -0.335 0.000 1.002 79 V CB -0.550 31.180 31.823 -0.155 0.000 0.641 79 V HN 0.347 8.537 8.190 0.000 0.000 0.449 80 L N -0.044 121.033 121.223 -0.244 0.000 2.089 80 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 80 L C 2.583 179.270 176.870 -0.304 0.000 1.079 80 L CA 2.060 56.779 54.840 -0.202 0.000 0.758 80 L CB -1.016 40.958 42.059 -0.142 0.000 0.891 80 L HN 0.386 8.616 8.230 0.000 0.000 0.433 81 T N -1.191 113.055 114.554 -0.512 0.000 2.849 81 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 81 T C 1.371 175.844 174.700 -0.378 0.000 1.066 81 T CA 1.447 63.201 62.100 -0.577 0.000 1.130 81 T CB -0.139 68.106 68.868 -1.039 0.000 0.864 81 T HN 0.334 8.574 8.240 0.000 0.000 0.481 82 D N -0.492 119.662 120.400 -0.410 0.000 2.269 82 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 82 D C 1.742 177.975 176.300 -0.112 0.000 0.962 82 D CA 0.900 54.689 54.000 -0.352 0.000 0.884 82 D CB -0.061 40.368 40.800 -0.618 0.000 1.023 82 D HN 0.525 8.895 8.370 0.000 0.000 0.484 83 Y N 0.139 120.389 120.300 -0.083 0.000 2.389 83 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 83 Y C 1.085 176.951 175.900 -0.056 0.000 1.117 83 Y CA -0.214 57.851 58.100 -0.058 0.000 1.195 83 Y CB 0.617 39.050 38.460 -0.046 0.000 1.076 83 Y HN -0.304 7.976 8.280 0.000 0.000 0.548 84 V N 3.008 122.960 119.914 0.063 0.000 2.223 84 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 84 V C 0.749 176.837 176.094 -0.009 0.000 1.233 84 V CA -0.242 62.071 62.300 0.020 0.000 1.131 84 V CB 0.128 31.950 31.823 -0.002 0.000 1.298 84 V HN 0.254 8.444 8.190 0.000 0.000 0.498 85 K N 2.938 123.341 120.400 0.005 0.000 2.057 85 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 85 K C -1.011 175.586 176.600 -0.005 0.000 1.049 85 K CA 0.700 56.984 56.287 -0.005 0.000 0.931 85 K CB -1.164 31.338 32.500 0.004 0.000 0.714 85 K HN 0.495 8.745 8.250 0.000 0.000 0.440 86 P HA -0.022 4.398 4.420 0.000 0.000 0.265 86 P C 0.736 178.037 177.300 0.002 0.000 1.222 86 P CA -0.023 63.078 63.100 0.002 0.000 0.767 86 P CB 0.441 32.142 31.700 0.003 0.000 0.801 87 L N 5.101 126.327 121.223 0.006 0.000 2.013 87 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 87 L C 2.074 178.953 176.870 0.014 0.000 1.073 87 L CA 2.550 57.398 54.840 0.012 0.000 0.753 87 L CB -1.322 40.748 42.059 0.018 0.000 0.890 87 L HN 0.412 8.642 8.230 0.000 0.000 0.432 88 A N -0.868 121.958 122.820 0.011 0.000 1.902 88 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 88 A C 2.269 179.857 177.584 0.006 0.000 1.181 88 A CA 1.956 53.998 52.037 0.009 0.000 0.623 88 A CB -1.023 17.982 19.000 0.007 0.000 0.818 88 A HN 0.517 8.667 8.150 0.000 0.000 0.443 89 L N -0.429 120.797 121.223 0.004 0.000 2.017 89 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 89 L C 2.448 179.318 176.870 0.000 0.000 1.073 89 L CA 2.253 57.094 54.840 0.001 0.000 0.745 89 L CB -0.555 41.504 42.059 0.001 0.000 0.894 89 L HN 0.420 8.650 8.230 0.000 0.000 0.432 90 R N -0.756 119.745 120.500 0.000 0.000 2.070 90 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 90 R C 2.322 178.629 176.300 0.010 0.000 1.137 90 R CA 1.961 58.059 56.100 -0.002 0.000 0.945 90 R CB -0.407 29.885 30.300 -0.013 0.000 0.845 90 R HN 0.411 8.681 8.270 0.000 0.000 0.430 91 L N 0.341 121.577 121.223 0.022 0.000 2.042 91 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 91 L C 2.780 179.653 176.870 0.005 0.000 1.076 91 L CA 1.382 56.239 54.840 0.029 0.000 0.749 91 L CB -0.453 41.626 42.059 0.033 0.000 0.893 91 L HN 0.404 8.634 8.230 0.000 0.000 0.432 92 M N -0.194 119.404 119.600 -0.002 0.000 2.159 92 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 92 M C 2.251 178.535 176.300 -0.026 0.000 1.063 92 M CA 1.794 57.086 55.300 -0.014 0.000 1.110 92 M CB -0.011 32.583 32.600 -0.011 0.000 1.374 92 M HN 0.224 8.514 8.290 0.000 0.000 0.411 93 L N 0.064 121.276 121.223 -0.019 0.000 2.005 93 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 93 L C 2.516 179.359 176.870 -0.045 0.000 1.072 93 L CA 1.562 56.386 54.840 -0.026 0.000 0.744 93 L CB -0.667 41.384 42.059 -0.014 0.000 0.895 93 L HN 0.355 8.585 8.230 0.000 0.000 0.433 94 Q N -0.542 119.240 119.800 -0.031 0.000 2.096 94 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 94 Q C 2.183 178.096 176.000 -0.145 0.000 0.982 94 Q CA 1.629 57.395 55.803 -0.062 0.000 0.850 94 Q CB -0.304 28.450 28.738 0.026 0.000 0.901 94 Q HN 0.302 8.572 8.270 0.000 0.000 0.422 95 L N -0.048 121.114 121.223 -0.101 0.000 2.042 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 95 L C 2.012 178.803 176.870 -0.133 0.000 1.076 95 L CA 1.531 56.299 54.840 -0.119 0.000 0.749 95 L CB -0.466 41.552 42.059 -0.069 0.000 0.893 95 L HN 0.031 8.261 8.230 0.000 0.000 0.432 96 V N -0.346 119.506 119.914 -0.103 0.000 2.270 96 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 96 V C 2.516 178.526 176.094 -0.141 0.000 1.043 96 V CA 2.159 64.399 62.300 -0.100 0.000 1.014 96 V CB -0.528 31.255 31.823 -0.066 0.000 0.645 96 V HN 0.408 8.598 8.190 0.000 0.000 0.447 97 I N -0.168 120.315 120.570 -0.146 0.000 2.163 97 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 97 I C 2.404 178.361 176.117 -0.266 0.000 1.085 97 I CA 1.513 62.709 61.300 -0.173 0.000 1.347 97 I CB -0.331 37.591 38.000 -0.131 0.000 1.044 97 I HN 0.154 8.364 8.210 0.000 0.000 0.408 98 V N 0.270 119.971 119.914 -0.355 0.000 2.295 98 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 98 V C 2.374 178.272 176.094 -0.326 0.000 1.049 98 V CA 1.513 63.517 62.300 -0.494 0.000 1.024 98 V CB -0.371 31.010 31.823 -0.736 0.000 0.648 98 V HN 0.246 8.436 8.190 0.000 0.000 0.447 99 V N 0.366 120.133 119.914 -0.246 0.000 2.490 99 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 99 V C 2.645 178.619 176.094 -0.200 0.000 1.061 99 V CA 1.819 64.015 62.300 -0.173 0.000 1.064 99 V CB -1.151 30.597 31.823 -0.125 0.000 0.670 99 V HN 0.556 8.746 8.190 0.000 0.000 0.461 100 A N -0.014 122.645 122.820 -0.269 0.000 1.873 100 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 100 A C 2.212 179.383 177.584 -0.688 0.000 1.186 100 A CA 1.685 53.470 52.037 -0.421 0.000 0.616 100 A CB -0.515 18.246 19.000 -0.397 0.000 0.823 100 A HN 0.480 8.630 8.150 0.000 0.000 0.442 101 L N -0.511 120.403 121.223 -0.515 0.000 2.046 101 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 101 L C 2.556 179.353 176.870 -0.122 0.000 1.077 101 L CA 1.054 55.682 54.840 -0.354 0.000 0.747 101 L CB -0.597 41.381 42.059 -0.136 0.000 0.896 101 L HN 0.254 8.484 8.230 0.000 0.000 0.432 102 V N -0.644 119.214 119.914 -0.094 0.000 2.261 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 102 V C 2.446 178.581 176.094 0.068 0.000 1.047 102 V CA 1.616 63.932 62.300 0.028 0.000 1.015 102 V CB -0.249 31.579 31.823 0.008 0.000 0.642 102 V HN 0.179 8.369 8.190 0.000 0.000 0.446 103 V N -0.958 118.956 119.914 0.001 0.000 2.380 103 V HA -0.344 3.776 4.120 -0.000 0.000 0.251 103 V C 2.107 178.344 176.094 0.239 0.000 1.063 103 V CA 2.215 64.563 62.300 0.081 0.000 1.055 103 V CB -0.863 30.967 31.823 0.011 0.000 0.657 103 V HN 0.574 8.764 8.190 0.000 0.000 0.455 104 Y N -0.458 119.910 120.300 0.115 0.000 2.081 104 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 104 Y C 2.593 178.587 175.900 0.156 0.000 1.163 104 Y CA 1.389 59.573 58.100 0.140 0.000 1.135 104 Y CB -0.336 38.182 38.460 0.097 0.000 0.970 104 Y HN 0.117 8.397 8.280 0.000 0.000 0.498 105 V N 0.335 120.446 119.914 0.329 0.000 2.295 105 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 105 V C 2.073 178.383 176.094 0.360 0.000 1.049 105 V CA 1.902 64.377 62.300 0.293 0.000 1.024 105 V CB -0.612 31.426 31.823 0.359 0.000 0.648 105 V HN 0.376 8.566 8.190 0.000 0.000 0.447 106 I N -1.070 119.699 120.570 0.331 0.000 2.226 106 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 106 I C 2.441 178.690 176.117 0.219 0.000 1.100 106 I CA 1.946 63.423 61.300 0.295 0.000 1.374 106 I CB -0.427 37.685 38.000 0.186 0.000 1.057 106 I HN 0.376 8.586 8.210 0.000 0.000 0.413 107 Y N 1.762 122.117 120.300 0.091 0.000 2.274 107 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 107 Y C 2.259 178.124 175.900 -0.057 0.000 1.145 107 Y CA 1.085 59.194 58.100 0.015 0.000 1.203 107 Y CB -0.870 37.626 38.460 0.061 0.000 0.984 107 Y HN 0.085 8.365 8.280 0.000 0.000 0.533 108 G N -0.265 108.482 108.800 -0.089 0.000 2.459 108 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 108 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 108 G C 1.564 176.215 174.900 -0.415 0.000 1.183 108 G CA 1.147 46.093 45.100 -0.257 0.000 0.776 108 G HN 0.427 8.717 8.290 0.000 0.000 0.552 109 F N 0.554 120.267 119.950 -0.395 0.000 2.095 109 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 109 F C 2.961 177.906 175.800 -1.424 0.000 1.104 109 F CA 1.106 58.731 58.000 -0.624 0.000 1.232 109 F CB -0.746 37.997 39.000 -0.428 0.000 0.987 109 F HN -0.027 8.273 8.300 0.000 0.000 0.475 110 V N -0.572 118.618 119.914 -1.208 0.000 2.324 110 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 110 V C 2.272 177.779 176.094 -0.978 0.000 1.060 110 V CA 1.611 63.093 62.300 -1.364 0.000 1.042 110 V CB -0.762 30.810 31.823 -0.418 0.000 0.650 110 V HN 0.188 8.378 8.190 0.000 0.000 0.450 111 V N -0.698 118.751 119.914 -0.775 0.000 2.307 111 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 111 V C 2.373 178.234 176.094 -0.388 0.000 1.045 111 V CA 1.863 63.829 62.300 -0.556 0.000 1.024 111 V CB -0.234 31.220 31.823 -0.615 0.000 0.651 111 V HN 0.391 8.581 8.190 0.000 0.000 0.449 112 V N 0.161 119.833 119.914 -0.404 0.000 2.261 112 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 112 V C 2.235 178.292 176.094 -0.061 0.000 1.047 112 V CA 2.423 64.597 62.300 -0.210 0.000 1.015 112 V CB -0.838 30.856 31.823 -0.216 0.000 0.642 112 V HN 0.956 9.146 8.190 0.000 0.000 0.446 113 W N 1.485 122.783 121.300 -0.004 0.000 2.611 113 W HA 0.196 4.856 4.660 -0.000 0.000 0.251 113 W C 1.825 178.348 176.519 0.006 0.000 1.265 113 W CA 0.323 57.675 57.345 0.013 0.000 1.295 113 W CB -1.491 27.997 29.460 0.047 0.000 1.129 113 W HN 0.141 8.321 8.180 0.000 0.000 0.630 114 G N 0.770 109.729 108.800 0.264 0.000 2.920 114 G HA2 0.254 4.214 3.960 -0.000 0.000 0.208 114 G HA3 0.254 4.214 3.960 -0.000 0.000 0.208 114 G C 0.026 174.995 174.900 0.115 0.000 1.159 114 G CA 0.475 45.717 45.100 0.237 0.000 0.784 114 G HN 0.131 8.421 8.290 0.000 0.000 0.535 115 V N 0.000 119.959 119.914 0.075 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.320 62.300 0.033 0.000 1.235 115 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 115 V HN 0.000 8.190 8.190 0.000 0.000 0.556