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 1flm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 L N 5.971 127.129 121.223 -0.107 0.000 2.628 2 L HA 0.235 4.575 4.340 -0.000 0.000 0.274 2 L C -1.845 175.036 176.870 0.018 0.000 1.209 2 L CA -1.050 53.644 54.840 -0.243 0.000 0.930 2 L CB -0.164 41.610 42.059 -0.476 0.000 1.183 2 L HN 0.122 8.352 8.230 -0.000 0.000 0.492 3 P HA 0.118 4.538 4.420 -0.000 0.000 0.278 3 P C 0.707 178.182 177.300 0.291 0.000 1.258 3 P CA -0.488 62.702 63.100 0.150 0.000 0.811 3 P CB 1.058 32.856 31.700 0.164 0.000 1.063 4 G N 0.829 109.807 108.800 0.296 0.000 2.469 4 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 4 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 4 G C 1.260 176.343 174.900 0.304 0.000 1.150 4 G CA 1.348 46.648 45.100 0.334 0.000 0.763 4 G HN 0.535 8.825 8.290 -0.000 0.000 0.561 5 T N 0.695 115.403 114.554 0.256 0.000 2.803 5 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 5 T C 1.886 176.715 174.700 0.214 0.000 1.052 5 T CA 1.144 63.406 62.100 0.270 0.000 1.136 5 T CB -0.268 68.826 68.868 0.376 0.000 0.864 5 T HN 0.344 8.584 8.240 -0.000 0.000 0.467 6 F N 1.339 121.149 119.950 -0.233 0.000 2.134 6 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 6 F C 1.604 177.141 175.800 -0.438 0.000 1.097 6 F CA 1.130 58.700 58.000 -0.716 0.000 1.264 6 F CB -0.509 37.753 39.000 -1.230 0.000 1.001 6 F HN 0.093 8.393 8.300 -0.000 0.000 0.479 7 F N 0.976 120.893 119.950 -0.055 0.000 2.234 7 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 7 F C 2.407 178.138 175.800 -0.115 0.000 1.087 7 F CA 1.245 59.179 58.000 -0.111 0.000 1.340 7 F CB -0.684 38.331 39.000 0.026 0.000 1.031 7 F HN -0.005 8.295 8.300 -0.000 0.000 0.500 8 E N 0.160 120.417 120.200 0.096 0.000 2.106 8 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 8 E C 2.612 179.206 176.600 -0.009 0.000 0.984 8 E CA 0.949 57.383 56.400 0.058 0.000 0.806 8 E CB -0.708 29.044 29.700 0.087 0.000 0.750 8 E HN 0.236 8.596 8.360 -0.000 0.000 0.458 9 V N 1.772 121.650 119.914 -0.060 0.000 2.332 9 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 9 V C 2.448 178.451 176.094 -0.153 0.000 1.055 9 V CA 1.378 63.626 62.300 -0.088 0.000 1.038 9 V CB -0.487 31.287 31.823 -0.082 0.000 0.651 9 V HN 0.244 8.434 8.190 -0.000 0.000 0.450 10 L N -0.556 120.499 121.223 -0.279 0.000 2.456 10 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 10 L C 2.296 179.126 176.870 -0.068 0.000 1.148 10 L CA 1.076 55.787 54.840 -0.215 0.000 0.825 10 L CB -0.537 41.350 42.059 -0.285 0.000 0.937 10 L HN 0.344 8.574 8.230 -0.000 0.000 0.450 11 K N -0.140 120.241 120.400 -0.032 0.000 2.504 11 K HA 0.006 4.326 4.320 -0.000 0.000 0.195 11 K C 0.219 176.820 176.600 0.002 0.000 1.036 11 K CA 0.334 56.622 56.287 0.003 0.000 0.984 11 K CB 0.008 32.518 32.500 0.015 0.000 0.788 11 K HN 0.370 8.620 8.250 -0.000 0.000 0.488 12 N N 1.147 119.843 118.700 -0.007 0.000 2.335 12 N HA 0.095 4.834 4.740 -0.000 0.000 0.304 12 N C -0.792 174.724 175.510 0.011 0.000 1.135 12 N CA -0.461 52.591 53.050 0.003 0.000 0.817 12 N CB 2.018 40.507 38.487 0.005 0.000 1.294 12 N HN -0.053 8.327 8.380 -0.000 0.000 0.497 13 E N -0.070 120.140 120.200 0.016 0.000 2.349 13 E HA 0.654 5.004 4.350 -0.000 0.000 0.262 13 E C -0.197 176.451 176.600 0.081 0.000 1.088 13 E CA -0.207 56.216 56.400 0.039 0.000 0.899 13 E CB 0.814 30.507 29.700 -0.011 0.000 1.044 13 E HN 0.716 9.076 8.360 -0.000 0.000 0.420 14 G N 0.194 109.094 108.800 0.167 0.000 2.349 14 G HA2 0.332 4.292 3.960 -0.000 0.000 0.294 14 G HA3 0.332 4.292 3.960 -0.000 0.000 0.294 14 G C -1.636 173.370 174.900 0.176 0.000 1.380 14 G CA -0.460 44.736 45.100 0.160 0.000 0.811 14 G HN 0.435 8.725 8.290 -0.000 0.000 0.519 15 V N 0.533 120.463 119.914 0.025 0.000 2.383 15 V HA 0.512 4.631 4.120 -0.000 0.000 0.275 15 V C 0.313 176.329 176.094 -0.131 0.000 1.036 15 V CA -0.566 61.631 62.300 -0.171 0.000 0.889 15 V CB 1.133 32.823 31.823 -0.223 0.000 0.985 15 V HN 0.600 8.790 8.190 -0.000 0.000 0.459 16 V N 4.332 124.145 119.914 -0.168 0.000 2.539 16 V HA 0.773 4.892 4.120 -0.000 0.000 0.292 16 V C 0.488 176.505 176.094 -0.128 0.000 1.045 16 V CA -0.337 61.902 62.300 -0.102 0.000 0.945 16 V CB 1.629 33.409 31.823 -0.071 0.000 0.993 16 V HN 0.983 9.173 8.190 -0.000 0.000 0.464 17 A N 5.705 128.475 122.820 -0.084 0.000 2.350 17 A HA 0.905 5.225 4.320 -0.000 0.000 0.324 17 A C -0.853 176.692 177.584 -0.065 0.000 1.118 17 A CA -0.559 51.422 52.037 -0.093 0.000 0.783 17 A CB 0.888 19.838 19.000 -0.083 0.000 1.236 17 A HN 0.748 8.898 8.150 -0.000 0.000 0.457 18 I N 1.783 122.307 120.570 -0.078 0.000 2.439 18 I HA 0.532 4.702 4.170 -0.000 0.000 0.285 18 I C 0.263 176.347 176.117 -0.055 0.000 1.021 18 I CA -0.347 60.923 61.300 -0.050 0.000 1.091 18 I CB 1.976 39.951 38.000 -0.041 0.000 1.242 18 I HN 0.711 8.921 8.210 -0.000 0.000 0.439 19 A N 4.500 127.302 122.820 -0.028 0.000 2.317 19 A HA 0.893 5.212 4.320 -0.000 0.000 0.327 19 A C -0.064 177.532 177.584 0.020 0.000 1.178 19 A CA -0.401 51.626 52.037 -0.018 0.000 0.817 19 A CB 1.051 20.044 19.000 -0.012 0.000 1.189 19 A HN 0.701 8.851 8.150 -0.000 0.000 0.489 20 T N -0.434 114.149 114.554 0.050 0.000 2.907 20 T HA 0.625 4.974 4.350 -0.000 0.000 0.290 20 T C -0.529 174.219 174.700 0.079 0.000 1.066 20 T CA -0.754 61.392 62.100 0.076 0.000 1.012 20 T CB 1.473 70.409 68.868 0.115 0.000 1.184 20 T HN 0.581 8.821 8.240 -0.000 0.000 0.522 21 Q N 0.285 120.124 119.800 0.065 0.000 2.303 21 Q HA 0.626 4.966 4.340 -0.000 0.000 0.257 21 Q C -0.003 176.027 176.000 0.050 0.000 0.941 21 Q CA -0.111 55.724 55.803 0.052 0.000 0.931 21 Q CB 0.720 29.480 28.738 0.037 0.000 1.215 21 Q HN 1.064 9.334 8.270 -0.000 0.000 0.437 22 G N 2.077 110.905 108.800 0.045 0.000 2.552 22 G HA2 0.197 4.157 3.960 -0.000 0.000 0.324 22 G HA3 0.197 4.157 3.960 -0.000 0.000 0.324 22 G C -0.124 174.783 174.900 0.011 0.000 1.217 22 G CA -0.485 44.628 45.100 0.022 0.000 0.989 22 G HN 0.805 9.095 8.290 -0.000 0.000 0.490 23 E N -0.681 119.519 120.200 -0.001 0.000 2.347 23 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 23 E C 1.310 177.909 176.600 -0.000 0.000 1.008 23 E CA 1.219 57.618 56.400 -0.001 0.000 0.852 23 E CB 0.227 29.923 29.700 -0.006 0.000 0.783 23 E HN 0.638 8.998 8.360 -0.000 0.000 0.505 24 D N -1.317 119.082 120.400 -0.002 0.000 2.367 24 D HA 0.088 4.728 4.640 -0.000 0.000 0.207 24 D C 0.884 177.188 176.300 0.008 0.000 1.034 24 D CA 0.687 54.686 54.000 -0.001 0.000 0.861 24 D CB 0.997 41.791 40.800 -0.011 0.000 0.943 24 D HN 0.161 8.531 8.370 -0.000 0.000 0.515 25 G N 0.650 109.459 108.800 0.016 0.000 2.369 25 G HA2 0.142 4.101 3.960 -0.000 0.000 0.295 25 G HA3 0.142 4.101 3.960 -0.000 0.000 0.295 25 G C -3.154 171.772 174.900 0.042 0.000 1.298 25 G CA -0.972 44.142 45.100 0.025 0.000 0.940 25 G HN -0.047 8.243 8.290 -0.000 0.000 0.536 26 P HA 0.453 4.873 4.420 -0.000 0.000 0.274 26 P C -0.768 176.614 177.300 0.137 0.000 1.256 26 P CA 0.030 63.173 63.100 0.071 0.000 0.795 26 P CB 0.785 32.511 31.700 0.044 0.000 1.038 27 H N -0.098 118.977 119.070 0.008 0.000 2.747 27 H HA 0.745 5.300 4.556 -0.001 0.000 0.371 27 H C -1.742 173.589 175.328 0.005 0.000 1.161 27 H CA -0.854 55.199 56.048 0.008 0.000 1.167 27 H CB 1.006 30.776 29.762 0.015 0.000 1.732 27 H HN 0.179 8.459 8.280 -0.000 0.000 0.544 28 L N 5.185 126.055 121.223 -0.589 0.000 2.476 28 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 28 L C -1.358 175.218 176.870 -0.491 0.000 0.965 28 L CA -0.619 53.996 54.840 -0.375 0.000 0.845 28 L CB 1.202 43.146 42.059 -0.192 0.000 1.259 28 L HN 0.571 8.801 8.230 -0.000 0.000 0.403 29 V N 1.775 121.497 119.914 -0.321 0.000 3.158 29 V HA 0.772 4.891 4.120 -0.000 0.000 0.311 29 V C -0.704 175.282 176.094 -0.180 0.000 1.181 29 V CA -0.806 61.353 62.300 -0.234 0.000 1.054 29 V CB 2.318 34.049 31.823 -0.153 0.000 1.085 29 V HN 0.836 9.026 8.190 -0.000 0.000 0.446 30 N N -0.621 117.966 118.700 -0.189 0.000 2.405 30 N HA 0.808 5.548 4.740 -0.000 0.000 0.285 30 N C -0.807 174.548 175.510 -0.258 0.000 1.262 30 N CA -0.449 52.453 53.050 -0.247 0.000 0.773 30 N CB 2.365 40.641 38.487 -0.353 0.000 1.490 30 N HN 1.059 9.439 8.380 -0.000 0.000 0.486 31 T N -1.165 113.204 114.554 -0.308 0.000 2.647 31 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 31 T C -1.858 172.541 174.700 -0.501 0.000 1.126 31 T CA -0.549 61.346 62.100 -0.341 0.000 1.040 31 T CB 0.395 69.225 68.868 -0.063 0.000 1.472 31 T HN 0.378 8.618 8.240 -0.000 0.000 0.500 32 W N 1.610 122.729 121.300 -0.300 0.000 2.627 32 W HA 0.463 5.122 4.660 -0.001 0.000 0.339 32 W C 1.232 177.662 176.519 -0.148 0.000 1.058 32 W CA -0.719 56.435 57.345 -0.318 0.000 1.223 32 W CB 0.891 29.984 29.460 -0.612 0.000 1.389 32 W HN 0.634 8.814 8.180 -0.000 0.000 0.541 33 N N 0.428 119.225 118.700 0.162 0.000 2.137 33 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 33 N C 1.818 177.403 175.510 0.125 0.000 1.017 33 N CA 1.998 55.098 53.050 0.083 0.000 0.859 33 N CB -0.527 37.983 38.487 0.040 0.000 1.002 33 N HN 0.424 8.804 8.380 -0.000 0.000 0.428 34 S N -1.069 114.737 115.700 0.177 0.000 2.561 34 S HA 0.003 4.472 4.470 -0.000 0.000 0.225 34 S C 1.255 176.113 174.600 0.430 0.000 0.977 34 S CA 0.244 58.578 58.200 0.223 0.000 0.926 34 S CB -0.288 63.015 63.200 0.171 0.000 0.769 34 S HN 0.230 8.540 8.310 -0.000 0.000 0.533 35 Y N 1.529 121.945 120.300 0.194 0.000 2.510 35 Y HA 0.472 5.022 4.550 0.000 0.000 0.273 35 Y C 0.960 176.936 175.900 0.126 0.000 1.119 35 Y CA -1.591 56.615 58.100 0.176 0.000 1.286 35 Y CB -0.446 38.057 38.460 0.072 0.000 1.061 35 Y HN 0.239 8.519 8.280 -0.000 0.000 0.542 36 L N 1.454 122.825 121.223 0.246 0.000 2.453 36 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 36 L C 0.213 177.169 176.870 0.143 0.000 1.182 36 L CA -0.004 54.928 54.840 0.154 0.000 0.858 36 L CB 0.464 42.585 42.059 0.103 0.000 1.120 36 L HN -0.133 8.097 8.230 -0.000 0.000 0.474 37 K N 2.324 122.794 120.400 0.117 0.000 2.358 37 K HA 0.449 4.768 4.320 -0.000 0.000 0.260 37 K C -1.205 175.460 176.600 0.108 0.000 0.956 37 K CA -0.474 55.876 56.287 0.105 0.000 0.834 37 K CB 1.595 34.139 32.500 0.073 0.000 1.102 37 K HN 0.272 8.522 8.250 -0.000 0.000 0.431 38 V N 6.204 126.208 119.914 0.150 0.000 2.407 38 V HA 0.409 4.528 4.120 -0.000 0.000 0.278 38 V C -0.028 176.146 176.094 0.132 0.000 1.037 38 V CA -0.718 61.687 62.300 0.175 0.000 0.900 38 V CB 0.807 32.831 31.823 0.334 0.000 0.983 38 V HN 0.665 8.855 8.190 -0.000 0.000 0.459 39 L N 2.664 123.941 121.223 0.089 0.000 2.332 39 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 39 L C -0.021 176.882 176.870 0.054 0.000 1.016 39 L CA -1.095 53.780 54.840 0.058 0.000 0.809 39 L CB 1.382 43.461 42.059 0.034 0.000 1.280 39 L HN 0.486 8.716 8.230 -0.000 0.000 0.447 40 D N 0.984 121.404 120.400 0.034 0.000 2.419 40 D HA 0.212 4.851 4.640 -0.000 0.000 0.236 40 D C 0.971 177.282 176.300 0.019 0.000 1.165 40 D CA 1.426 55.441 54.000 0.024 0.000 0.882 40 D CB 0.831 41.638 40.800 0.011 0.000 1.201 40 D HN 0.829 9.199 8.370 -0.000 0.000 0.443 41 G N 1.845 110.653 108.800 0.014 0.000 2.142 41 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.225 41 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.225 41 G C 0.222 175.122 174.900 0.000 0.000 1.015 41 G CA 0.049 45.153 45.100 0.006 0.000 0.716 41 G HN 0.611 8.901 8.290 -0.000 0.000 0.508 42 N N -1.329 117.372 118.700 0.002 0.000 2.758 42 N HA -0.160 4.579 4.740 -0.000 0.000 0.248 42 N C 0.270 175.763 175.510 -0.029 0.000 1.076 42 N CA 1.783 54.819 53.050 -0.024 0.000 0.696 42 N CB -0.775 37.688 38.487 -0.041 0.000 0.979 42 N HN 0.895 9.275 8.380 -0.000 0.000 0.550 43 R N 0.281 120.778 120.500 -0.006 0.000 2.445 43 R HA 0.649 4.988 4.340 -0.000 0.000 0.308 43 R C 0.219 176.524 176.300 0.009 0.000 0.961 43 R CA -0.525 55.572 56.100 -0.006 0.000 0.862 43 R CB 1.573 31.875 30.300 0.003 0.000 1.144 43 R HN 0.114 8.383 8.270 -0.000 0.000 0.447 44 I N 2.912 123.481 120.570 -0.003 0.000 2.404 44 I HA 0.350 4.519 4.170 -0.000 0.000 0.293 44 I C -0.489 175.633 176.117 0.008 0.000 0.992 44 I CA -1.095 60.219 61.300 0.024 0.000 1.149 44 I CB 2.054 40.069 38.000 0.025 0.000 1.315 44 I HN 0.211 8.421 8.210 -0.000 0.000 0.446 45 V N 6.877 126.804 119.914 0.021 0.000 2.513 45 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 45 V C -0.145 175.954 176.094 0.009 0.000 1.035 45 V CA -0.705 61.593 62.300 -0.003 0.000 0.889 45 V CB 2.166 33.989 31.823 -0.001 0.000 0.988 45 V HN 0.395 8.585 8.190 -0.000 0.000 0.440 46 V N 6.150 126.049 119.914 -0.025 0.000 2.604 46 V HA 0.482 4.601 4.120 -0.000 0.000 0.305 46 V C -2.388 173.689 176.094 -0.029 0.000 1.043 46 V CA -1.949 60.348 62.300 -0.005 0.000 0.888 46 V CB 2.474 34.284 31.823 -0.021 0.000 0.995 46 V HN 0.762 8.952 8.190 -0.000 0.000 0.429 47 P HA 0.246 4.666 4.420 -0.000 0.000 0.282 47 P C -0.803 176.552 177.300 0.092 0.000 1.262 47 P CA -0.104 62.921 63.100 -0.125 0.000 0.773 47 P CB 1.387 32.751 31.700 -0.561 0.000 0.879 48 V N 3.963 123.957 119.914 0.133 0.000 2.350 48 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 48 V C 1.411 177.719 176.094 0.357 0.000 1.028 48 V CA 0.377 62.822 62.300 0.241 0.000 0.860 48 V CB 0.893 32.857 31.823 0.234 0.000 0.990 48 V HN 0.803 8.993 8.190 -0.000 0.000 0.453 49 G N 3.068 112.137 108.800 0.448 0.000 2.763 49 G HA2 0.331 4.291 3.960 -0.000 0.000 0.205 49 G HA3 0.331 4.291 3.960 -0.000 0.000 0.205 49 G C 0.936 175.945 174.900 0.182 0.000 1.137 49 G CA 0.827 46.186 45.100 0.431 0.000 0.839 49 G HN 0.825 9.115 8.290 -0.000 0.000 0.596 50 G N -0.335 108.514 108.800 0.083 0.000 2.992 50 G HA2 0.341 4.301 3.960 -0.000 0.000 0.201 50 G HA3 0.341 4.301 3.960 -0.000 0.000 0.201 50 G C 0.722 175.469 174.900 -0.255 0.000 2.057 50 G CA 0.175 45.251 45.100 -0.040 0.000 0.800 50 G HN 0.308 8.598 8.290 -0.000 0.000 0.700 51 M N 1.234 120.804 119.600 -0.051 0.000 2.302 51 M HA -0.189 4.291 4.480 -0.000 0.000 0.200 51 M C 0.904 177.146 176.300 -0.098 0.000 0.366 51 M CA 0.227 55.545 55.300 0.031 0.000 0.440 51 M CB -1.391 31.322 32.600 0.188 0.000 1.475 51 M HN 0.548 8.838 8.290 -0.000 0.000 0.905 52 H N -0.119 118.989 119.070 0.063 0.000 2.372 52 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 52 H C 2.088 177.393 175.328 -0.039 0.000 1.065 52 H CA 1.806 57.846 56.048 -0.014 0.000 1.364 52 H CB 0.039 29.796 29.762 -0.009 0.000 1.406 52 H HN 0.595 8.875 8.280 -0.000 0.000 0.521 53 K N 0.703 121.161 120.400 0.097 0.000 2.097 53 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 53 K C 2.017 178.639 176.600 0.037 0.000 1.050 53 K CA 1.362 57.642 56.287 -0.012 0.000 0.938 53 K CB 0.169 32.548 32.500 -0.202 0.000 0.718 53 K HN 0.046 8.296 8.250 -0.000 0.000 0.442 54 T N 1.009 115.660 114.554 0.163 0.000 2.720 54 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 54 T C 1.592 176.348 174.700 0.092 0.000 1.037 54 T CA 1.721 63.948 62.100 0.211 0.000 1.144 54 T CB -0.180 68.853 68.868 0.275 0.000 0.864 54 T HN 0.441 8.681 8.240 -0.000 0.000 0.444 55 E N 0.739 120.862 120.200 -0.129 0.000 2.077 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 55 E C 2.376 178.817 176.600 -0.266 0.000 0.989 55 E CA 1.019 57.068 56.400 -0.585 0.000 0.800 55 E CB -0.212 28.933 29.700 -0.926 0.000 0.746 55 E HN 0.481 8.841 8.360 -0.000 0.000 0.452 56 A N 1.084 123.823 122.820 -0.134 0.000 1.933 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 56 A C 1.910 179.474 177.584 -0.034 0.000 1.175 56 A CA 1.620 53.612 52.037 -0.075 0.000 0.628 56 A CB -0.565 18.404 19.000 -0.051 0.000 0.814 56 A HN 0.257 8.407 8.150 -0.000 0.000 0.444 57 N N 0.102 118.801 118.700 -0.001 0.000 2.142 57 N HA -0.105 4.634 4.740 -0.000 0.000 0.186 57 N C 1.621 177.161 175.510 0.049 0.000 1.023 57 N CA 1.545 54.614 53.050 0.032 0.000 0.852 57 N CB -0.610 37.918 38.487 0.070 0.000 0.998 57 N HN 0.232 8.612 8.380 -0.000 0.000 0.424 58 V N 1.460 121.422 119.914 0.080 0.000 2.515 58 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 58 V C 2.266 178.406 176.094 0.076 0.000 1.058 58 V CA 1.534 63.907 62.300 0.122 0.000 1.064 58 V CB -0.901 31.090 31.823 0.280 0.000 0.675 58 V HN 0.288 8.478 8.190 -0.000 0.000 0.461 59 A N -0.138 122.696 122.820 0.024 0.000 2.019 59 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 59 A C 2.364 179.957 177.584 0.017 0.000 1.164 59 A CA 1.671 53.714 52.037 0.010 0.000 0.644 59 A CB -0.344 18.639 19.000 -0.028 0.000 0.805 59 A HN 0.549 8.699 8.150 -0.000 0.000 0.449 60 R N -1.651 118.859 120.500 0.017 0.000 2.237 60 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 60 R C -0.554 175.760 176.300 0.024 0.000 0.956 60 R CA 0.624 56.733 56.100 0.016 0.000 1.029 60 R CB 0.458 30.763 30.300 0.009 0.000 0.972 60 R HN 0.375 8.645 8.270 -0.000 0.000 0.493 61 D N 0.651 121.071 120.400 0.034 0.000 2.478 61 D HA -0.031 4.609 4.640 -0.000 0.000 0.240 61 D C 0.142 176.471 176.300 0.050 0.000 1.364 61 D CA -0.159 53.863 54.000 0.036 0.000 0.987 61 D CB 1.237 42.057 40.800 0.032 0.000 1.328 61 D HN 0.033 8.403 8.370 -0.000 0.000 0.584 62 E N 3.215 123.444 120.200 0.048 0.000 2.502 62 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 62 E C -0.155 176.475 176.600 0.049 0.000 1.062 62 E CA -0.046 56.390 56.400 0.060 0.000 0.867 62 E CB 0.091 29.824 29.700 0.055 0.000 0.888 62 E HN 0.357 8.716 8.360 -0.000 0.000 0.510 63 R N 0.856 121.379 120.500 0.039 0.000 2.389 63 R HA 0.349 4.689 4.340 -0.000 0.000 0.295 63 R C 0.073 176.393 176.300 0.032 0.000 1.075 63 R CA -0.162 55.956 56.100 0.029 0.000 1.005 63 R CB 1.476 31.790 30.300 0.023 0.000 0.987 63 R HN 0.090 8.360 8.270 -0.000 0.000 0.452 64 V N 0.722 120.650 119.914 0.023 0.000 3.040 64 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 64 V C -0.772 175.329 176.094 0.011 0.000 1.115 64 V CA -1.138 61.175 62.300 0.022 0.000 0.998 64 V CB 2.124 33.959 31.823 0.021 0.000 1.042 64 V HN 0.553 8.743 8.190 -0.000 0.000 0.433 65 L N 3.302 124.531 121.223 0.009 0.000 2.354 65 L HA 0.749 5.089 4.340 -0.000 0.000 0.269 65 L C -0.448 176.424 176.870 0.004 0.000 1.005 65 L CA -0.527 54.317 54.840 0.007 0.000 0.819 65 L CB 2.061 44.124 42.059 0.007 0.000 1.311 65 L HN 0.875 9.105 8.230 -0.000 0.000 0.423 66 M N 2.456 122.063 119.600 0.012 0.000 2.446 66 M HA 0.608 5.088 4.480 -0.000 0.000 0.294 66 M C -1.254 175.069 176.300 0.039 0.000 1.158 66 M CA -0.168 55.141 55.300 0.016 0.000 0.899 66 M CB 2.630 35.242 32.600 0.019 0.000 1.687 66 M HN 0.699 8.989 8.290 -0.000 0.000 0.455 67 T N 2.838 117.412 114.554 0.033 0.000 2.906 67 T HA 0.848 5.198 4.350 -0.000 0.000 0.295 67 T C -0.758 173.976 174.700 0.056 0.000 1.061 67 T CA -0.819 61.317 62.100 0.059 0.000 1.000 67 T CB 1.825 70.711 68.868 0.029 0.000 1.103 67 T HN 0.969 9.209 8.240 -0.000 0.000 0.486 68 L N -1.521 119.761 121.223 0.099 0.000 2.775 68 L HA 0.982 5.322 4.340 -0.000 0.000 0.263 68 L C -0.516 176.414 176.870 0.100 0.000 1.017 68 L CA -0.944 53.939 54.840 0.071 0.000 0.891 68 L CB 1.472 43.562 42.059 0.052 0.000 1.482 68 L HN 1.184 9.414 8.230 -0.000 0.000 0.410 69 G N -0.300 108.535 108.800 0.058 0.000 2.488 69 G HA2 0.592 4.552 3.960 -0.000 0.000 0.301 69 G HA3 0.592 4.552 3.960 -0.000 0.000 0.301 69 G C -1.950 172.971 174.900 0.034 0.000 1.339 69 G CA 0.005 45.143 45.100 0.064 0.000 0.803 69 G HN 0.928 9.218 8.290 -0.000 0.000 0.482 70 S N -1.678 114.040 115.700 0.030 0.000 2.548 70 S HA 0.468 4.938 4.470 -0.000 0.000 0.278 70 S C 0.581 175.190 174.600 0.016 0.000 1.150 70 S CA -0.327 57.885 58.200 0.021 0.000 0.907 70 S CB 1.974 65.186 63.200 0.019 0.000 1.108 70 S HN 0.954 9.264 8.310 -0.000 0.000 0.459 71 R N 2.877 123.385 120.500 0.012 0.000 2.280 71 R HA 0.237 4.577 4.340 -0.000 0.000 0.207 71 R C 1.153 177.459 176.300 0.010 0.000 1.043 71 R CA 1.539 57.644 56.100 0.008 0.000 1.006 71 R CB -0.157 30.147 30.300 0.007 0.000 0.885 71 R HN 0.622 8.892 8.270 -0.000 0.000 0.467 72 K N -0.664 119.744 120.400 0.014 0.000 2.444 72 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 72 K C -0.569 176.043 176.600 0.020 0.000 1.024 72 K CA 0.054 56.350 56.287 0.014 0.000 1.077 72 K CB 0.786 33.294 32.500 0.013 0.000 0.833 72 K HN -0.059 8.191 8.250 -0.000 0.000 0.517 73 V N 1.322 121.250 119.914 0.024 0.000 2.555 73 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 73 V C -0.137 175.974 176.094 0.028 0.000 1.038 73 V CA -1.287 61.035 62.300 0.035 0.000 0.887 73 V CB 1.521 33.377 31.823 0.055 0.000 0.991 73 V HN 0.129 8.319 8.190 -0.000 0.000 0.434 74 A N 3.277 126.114 122.820 0.028 0.000 2.425 74 A HA 0.712 5.032 4.320 -0.000 0.000 0.249 74 A C 0.736 178.326 177.584 0.010 0.000 1.084 74 A CA 0.521 52.568 52.037 0.017 0.000 0.781 74 A CB 0.375 19.386 19.000 0.018 0.000 1.019 74 A HN 1.109 9.259 8.150 -0.000 0.000 0.490 75 G N 0.122 108.917 108.800 -0.007 0.000 2.606 75 G HA2 0.418 4.378 3.960 -0.000 0.000 0.262 75 G HA3 0.418 4.378 3.960 -0.000 0.000 0.262 75 G C 0.668 175.557 174.900 -0.019 0.000 1.394 75 G CA -0.582 44.502 45.100 -0.027 0.000 1.044 75 G HN 0.720 9.010 8.290 -0.000 0.000 0.553 76 R N -0.882 119.600 120.500 -0.030 0.000 2.189 76 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 76 R C 0.615 176.907 176.300 -0.013 0.000 1.074 76 R CA 1.198 57.287 56.100 -0.018 0.000 0.991 76 R CB 0.042 30.328 30.300 -0.024 0.000 0.883 76 R HN 0.468 8.738 8.270 -0.000 0.000 0.457 77 N N -0.919 117.771 118.700 -0.016 0.000 2.232 77 N HA 0.200 4.940 4.740 -0.000 0.000 0.240 77 N C -0.602 174.902 175.510 -0.009 0.000 1.307 77 N CA -0.089 52.954 53.050 -0.011 0.000 0.859 77 N CB 2.168 40.648 38.487 -0.013 0.000 1.260 77 N HN 0.179 8.559 8.380 -0.000 0.000 0.501 78 G N 0.323 109.117 108.800 -0.009 0.000 2.320 78 G HA2 0.158 4.118 3.960 -0.000 0.000 0.297 78 G HA3 0.158 4.118 3.960 -0.000 0.000 0.297 78 G C -3.225 171.672 174.900 -0.006 0.000 1.344 78 G CA -0.867 44.229 45.100 -0.006 0.000 0.851 78 G HN -0.208 8.082 8.290 -0.000 0.000 0.567 79 P HA 0.508 4.928 4.420 -0.000 0.000 0.271 79 P C 0.386 177.684 177.300 -0.004 0.000 1.220 79 P CA 1.338 64.438 63.100 -0.000 0.000 0.768 79 P CB 1.125 32.826 31.700 0.001 0.000 0.848 80 G N 0.215 109.014 108.800 -0.003 0.000 3.069 80 G HA2 0.236 4.195 3.960 -0.000 0.000 0.686 80 G HA3 0.236 4.195 3.960 -0.000 0.000 0.686 80 G C -0.896 173.992 174.900 -0.021 0.000 1.161 80 G CA -0.344 44.752 45.100 -0.007 0.000 0.804 80 G HN 0.754 9.044 8.290 -0.000 0.000 0.608 81 T N -0.096 114.445 114.554 -0.022 0.000 2.731 81 T HA 1.041 5.390 4.350 -0.000 0.000 0.300 81 T C 0.330 174.993 174.700 -0.063 0.000 1.283 81 T CA 0.775 62.835 62.100 -0.067 0.000 1.005 81 T CB 1.503 70.325 68.868 -0.077 0.000 1.420 81 T HN 2.547 10.787 8.240 -0.000 0.000 0.503 82 G N 0.247 108.943 108.800 -0.174 0.000 2.488 82 G HA2 0.612 4.572 3.960 -0.000 0.000 0.301 82 G HA3 0.612 4.572 3.960 -0.000 0.000 0.301 82 G C -2.359 172.330 174.900 -0.352 0.000 1.339 82 G CA -0.599 44.454 45.100 -0.078 0.000 0.803 82 G HN 0.570 8.860 8.290 -0.000 0.000 0.482 83 F N -0.815 119.161 119.950 0.043 0.000 2.576 83 F HA 0.675 5.202 4.527 -0.000 0.000 0.313 83 F C -0.369 175.451 175.800 0.033 0.000 1.078 83 F CA -0.807 57.227 58.000 0.056 0.000 0.921 83 F CB 2.522 41.599 39.000 0.129 0.000 1.232 83 F HN 0.426 8.726 8.300 -0.000 0.000 0.459 84 L N 4.364 125.686 121.223 0.164 0.000 2.287 84 L HA 0.650 4.989 4.340 -0.000 0.000 0.287 84 L C -1.107 175.830 176.870 0.112 0.000 1.022 84 L CA -0.221 54.682 54.840 0.105 0.000 0.814 84 L CB 0.575 42.660 42.059 0.044 0.000 1.217 84 L HN 0.462 8.692 8.230 -0.000 0.000 0.420 85 I N 5.452 126.068 120.570 0.076 0.000 2.404 85 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 85 I C -0.114 176.005 176.117 0.004 0.000 0.992 85 I CA -0.620 60.691 61.300 0.018 0.000 1.149 85 I CB 1.283 39.274 38.000 -0.016 0.000 1.315 85 I HN 0.566 8.776 8.210 -0.000 0.000 0.446 86 R N 4.075 124.569 120.500 -0.009 0.000 2.589 86 R HA 0.840 5.179 4.340 -0.000 0.000 0.293 86 R C -0.168 176.121 176.300 -0.019 0.000 0.963 86 R CA -0.727 55.369 56.100 -0.008 0.000 0.905 86 R CB 2.179 32.478 30.300 -0.002 0.000 1.144 86 R HN 0.837 9.107 8.270 -0.000 0.000 0.459 87 G N 0.014 108.807 108.800 -0.013 0.000 2.619 87 G HA2 0.379 4.339 3.960 -0.000 0.000 0.305 87 G HA3 0.379 4.339 3.960 -0.000 0.000 0.305 87 G C -1.420 173.477 174.900 -0.005 0.000 1.330 87 G CA -0.634 44.456 45.100 -0.017 0.000 0.789 87 G HN 0.532 8.822 8.290 -0.000 0.000 0.487 88 S N -1.244 114.453 115.700 -0.005 0.000 2.532 88 S HA 0.884 5.354 4.470 -0.000 0.000 0.301 88 S C -0.142 174.460 174.600 0.004 0.000 1.083 88 S CA 0.049 58.254 58.200 0.008 0.000 1.025 88 S CB 1.876 65.083 63.200 0.012 0.000 1.056 88 S HN 1.990 10.300 8.310 -0.000 0.000 0.494 89 A N 1.165 123.998 122.820 0.021 0.000 2.356 89 A HA 1.004 5.324 4.320 -0.000 0.000 0.323 89 A C -0.255 177.357 177.584 0.046 0.000 1.119 89 A CA -0.693 51.349 52.037 0.008 0.000 0.790 89 A CB 1.341 20.355 19.000 0.023 0.000 1.273 89 A HN 1.884 10.034 8.150 -0.000 0.000 0.452 90 A N 0.349 123.174 122.820 0.008 0.000 2.549 90 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 90 A C -1.562 176.039 177.584 0.030 0.000 1.061 90 A CA -0.444 51.648 52.037 0.091 0.000 0.690 90 A CB 0.795 19.835 19.000 0.065 0.000 1.287 90 A HN 0.707 8.857 8.150 -0.000 0.000 0.402 91 F N 1.657 121.626 119.950 0.031 0.000 2.420 91 F HA 0.639 5.166 4.527 -0.001 0.000 0.342 91 F C 0.888 176.711 175.800 0.038 0.000 1.113 91 F CA -0.090 57.933 58.000 0.039 0.000 1.059 91 F CB 1.656 40.674 39.000 0.030 0.000 1.128 91 F HN 0.435 8.735 8.300 -0.000 0.000 0.475 92 R N 0.823 121.423 120.500 0.167 0.000 2.670 92 R HA 0.422 4.762 4.340 -0.000 0.000 0.289 92 R C 0.228 176.583 176.300 0.091 0.000 0.965 92 R CA -0.377 55.796 56.100 0.122 0.000 0.899 92 R CB 1.620 31.989 30.300 0.115 0.000 1.173 92 R HN 0.723 8.993 8.270 -0.000 0.000 0.456 93 T N -3.416 111.100 114.554 -0.064 0.000 3.044 93 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 93 T C 0.174 174.497 174.700 -0.629 0.000 1.019 93 T CA -0.203 61.667 62.100 -0.382 0.000 0.921 93 T CB 0.012 68.721 68.868 -0.265 0.000 1.053 93 T HN 0.660 8.900 8.240 -0.000 0.000 0.533 94 D N -0.419 119.850 120.400 -0.219 0.000 2.692 94 D HA 0.525 5.165 4.640 -0.000 0.000 0.303 94 D C 0.196 176.554 176.300 0.097 0.000 1.278 94 D CA -0.010 53.941 54.000 -0.081 0.000 0.852 94 D CB 1.141 41.883 40.800 -0.098 0.000 1.375 94 D HN 0.599 8.969 8.370 -0.000 0.000 0.453 95 G N -0.477 108.394 108.800 0.118 0.000 2.712 95 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.683 95 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.683 95 G C -2.287 172.687 174.900 0.123 0.000 1.320 95 G CA -0.205 44.955 45.100 0.099 0.000 0.847 95 G HN 0.514 8.804 8.290 -0.000 0.000 0.553 96 P HA 0.025 4.445 4.420 -0.000 0.000 0.221 96 P C 1.277 178.602 177.300 0.042 0.000 1.150 96 P CA 1.630 64.758 63.100 0.048 0.000 0.800 96 P CB 0.075 31.792 31.700 0.028 0.000 0.787 97 E N -1.339 118.899 120.200 0.063 0.000 2.152 97 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 97 E C 1.729 178.363 176.600 0.057 0.000 0.983 97 E CA 0.575 57.004 56.400 0.047 0.000 0.818 97 E CB -0.608 29.122 29.700 0.050 0.000 0.758 97 E HN 0.181 8.541 8.360 -0.000 0.000 0.467 98 F N 2.301 122.246 119.950 -0.008 0.000 2.113 98 F HA -0.139 4.388 4.527 -0.001 0.000 0.297 98 F C 1.996 177.785 175.800 -0.019 0.000 1.103 98 F CA 1.245 59.239 58.000 -0.011 0.000 1.248 98 F CB 0.156 39.155 39.000 -0.002 0.000 0.999 98 F HN -0.142 8.158 8.300 -0.000 0.000 0.475 99 E N 0.665 120.805 120.200 -0.101 0.000 2.204 99 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 99 E C 2.359 178.825 176.600 -0.223 0.000 0.990 99 E CA 0.942 57.228 56.400 -0.191 0.000 0.821 99 E CB -0.778 28.906 29.700 -0.028 0.000 0.750 99 E HN 0.508 8.868 8.360 -0.000 0.000 0.477 100 A N 1.410 124.137 122.820 -0.156 0.000 2.024 100 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 100 A C 1.947 179.434 177.584 -0.161 0.000 1.164 100 A CA 1.476 53.440 52.037 -0.123 0.000 0.643 100 A CB -0.410 18.554 19.000 -0.059 0.000 0.806 100 A HN 0.302 8.452 8.150 -0.000 0.000 0.451 101 I N -4.885 115.529 120.570 -0.260 0.000 4.050 101 I HA 0.541 4.711 4.170 -0.000 0.000 0.327 101 I C 1.478 177.375 176.117 -0.366 0.000 1.473 101 I CA -0.075 61.108 61.300 -0.195 0.000 1.124 101 I CB -0.308 37.641 38.000 -0.085 0.000 1.129 101 I HN 0.001 8.211 8.210 -0.000 0.000 0.428 102 A N 2.193 124.675 122.820 -0.562 0.000 2.172 102 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 102 A C 2.379 179.736 177.584 -0.378 0.000 1.154 102 A CA 1.331 53.023 52.037 -0.575 0.000 0.701 102 A CB -0.732 17.959 19.000 -0.515 0.000 0.789 102 A HN 0.658 8.808 8.150 -0.000 0.000 0.465 103 R N -1.472 118.775 120.500 -0.422 0.000 2.193 103 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 103 R C -0.491 175.452 176.300 -0.595 0.000 1.110 103 R CA 0.641 56.457 56.100 -0.473 0.000 0.988 103 R CB -0.589 29.387 30.300 -0.539 0.000 0.871 103 R HN 0.326 8.596 8.270 -0.000 0.000 0.458 104 F N 2.269 121.916 119.950 -0.504 0.000 2.434 104 F HA 0.244 4.771 4.527 -0.000 0.000 0.358 104 F C 1.054 176.412 175.800 -0.736 0.000 1.136 104 F CA -0.549 56.978 58.000 -0.788 0.000 1.157 104 F CB 1.218 39.414 39.000 -1.341 0.000 1.167 104 F HN -0.228 8.072 8.300 -0.000 0.000 0.539 105 K N 4.028 124.254 120.400 -0.290 0.000 2.365 105 K HA -0.086 4.234 4.320 -0.000 0.000 0.199 105 K C 1.752 178.368 176.600 0.027 0.000 1.045 105 K CA 0.499 56.733 56.287 -0.089 0.000 0.962 105 K CB -0.131 32.381 32.500 0.019 0.000 0.759 105 K HN 0.798 9.048 8.250 -0.000 0.000 0.469 106 W N 0.595 121.975 121.300 0.133 0.000 3.047 106 W HA 0.314 4.974 4.660 0.000 0.000 0.250 106 W C 0.170 176.771 176.519 0.136 0.000 1.314 106 W CA -0.521 56.898 57.345 0.124 0.000 1.540 106 W CB -0.511 29.019 29.460 0.116 0.000 1.127 106 W HN -0.209 7.971 8.180 -0.000 0.000 0.679 107 A N 3.009 125.762 122.820 -0.111 0.000 2.362 107 A HA 0.265 4.585 4.320 -0.000 0.000 0.276 107 A C 1.409 179.125 177.584 0.221 0.000 1.153 107 A CA -0.472 51.566 52.037 0.002 0.000 0.813 107 A CB 0.260 19.087 19.000 -0.288 0.000 1.081 107 A HN 0.429 8.579 8.150 -0.000 0.000 0.507 108 R N 1.947 122.602 120.500 0.259 0.000 2.254 108 R HA 0.509 4.848 4.340 -0.000 0.000 0.195 108 R C 0.395 176.823 176.300 0.213 0.000 0.957 108 R CA 0.933 57.162 56.100 0.215 0.000 1.024 108 R CB 0.053 30.463 30.300 0.184 0.000 0.952 108 R HN 0.884 9.154 8.270 -0.000 0.000 0.484 109 A N 0.320 123.335 122.820 0.324 0.000 2.566 109 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 109 A C -1.779 176.012 177.584 0.345 0.000 1.071 109 A CA -0.536 51.705 52.037 0.339 0.000 0.658 109 A CB 1.052 20.247 19.000 0.324 0.000 1.285 109 A HN 0.265 8.415 8.150 -0.000 0.000 0.427 110 A N 0.061 123.068 122.820 0.311 0.000 2.318 110 A HA 0.675 4.995 4.320 -0.000 0.000 0.324 110 A C -0.875 176.642 177.584 -0.112 0.000 1.170 110 A CA -0.452 51.645 52.037 0.100 0.000 0.810 110 A CB 0.834 19.909 19.000 0.126 0.000 1.198 110 A HN 1.935 10.085 8.150 -0.000 0.000 0.484 111 L N 3.883 124.942 121.223 -0.274 0.000 2.257 111 L HA 0.596 4.936 4.340 -0.000 0.000 0.290 111 L C -0.862 175.849 176.870 -0.265 0.000 1.044 111 L CA 0.004 54.511 54.840 -0.555 0.000 0.810 111 L CB 1.081 42.777 42.059 -0.606 0.000 1.193 111 L HN 0.358 8.588 8.230 -0.000 0.000 0.425 112 V N 7.212 127.000 119.914 -0.211 0.000 2.347 112 V HA 0.434 4.553 4.120 -0.000 0.000 0.280 112 V C 0.219 176.264 176.094 -0.083 0.000 1.021 112 V CA -0.373 61.870 62.300 -0.096 0.000 0.847 112 V CB 1.226 33.022 31.823 -0.044 0.000 0.990 112 V HN 0.623 8.813 8.190 -0.000 0.000 0.444 113 I N 3.854 124.388 120.570 -0.061 0.000 2.339 113 I HA 0.329 4.498 4.170 -0.000 0.000 0.290 113 I C 0.347 176.443 176.117 -0.036 0.000 0.994 113 I CA -0.064 61.208 61.300 -0.047 0.000 1.191 113 I CB 1.850 39.823 38.000 -0.045 0.000 1.343 113 I HN 0.498 8.708 8.210 -0.000 0.000 0.458 114 T N 5.955 120.492 114.554 -0.029 0.000 2.728 114 T HA 0.284 4.633 4.350 -0.000 0.000 0.296 114 T C 0.132 174.809 174.700 -0.038 0.000 0.940 114 T CA -0.392 61.691 62.100 -0.028 0.000 1.013 114 T CB 0.974 69.832 68.868 -0.015 0.000 0.912 114 T HN 0.159 8.399 8.240 -0.000 0.000 0.484 115 V N 4.981 124.860 119.914 -0.058 0.000 2.555 115 V HA 0.110 4.229 4.120 -0.000 0.000 0.286 115 V C 1.426 177.487 176.094 -0.056 0.000 1.044 115 V CA 0.068 62.323 62.300 -0.076 0.000 1.026 115 V CB 1.164 32.905 31.823 -0.137 0.000 0.981 115 V HN 0.874 9.064 8.190 -0.000 0.000 0.480 116 V N 1.333 121.221 119.914 -0.044 0.000 3.570 116 V HA 0.403 4.523 4.120 -0.000 0.000 0.257 116 V C 0.548 176.624 176.094 -0.031 0.000 1.272 116 V CA 0.812 63.094 62.300 -0.030 0.000 1.079 116 V CB 0.438 32.251 31.823 -0.017 0.000 0.829 116 V HN 0.874 9.064 8.190 -0.000 0.000 0.454 117 S N -0.450 115.228 115.700 -0.037 0.000 2.547 117 S HA 0.884 5.354 4.470 -0.000 0.000 0.270 117 S C -0.832 173.749 174.600 -0.032 0.000 1.150 117 S CA -0.031 58.153 58.200 -0.026 0.000 0.850 117 S CB 1.706 64.902 63.200 -0.006 0.000 1.118 117 S HN 1.683 9.993 8.310 -0.000 0.000 0.461 118 A N 1.332 124.145 122.820 -0.011 0.000 2.381 118 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 118 A C -0.972 176.696 177.584 0.141 0.000 1.049 118 A CA -0.640 51.417 52.037 0.034 0.000 0.715 118 A CB 1.244 20.178 19.000 -0.110 0.000 1.222 118 A HN 0.810 8.960 8.150 -0.000 0.000 0.428 119 E N 1.362 121.683 120.200 0.201 0.000 2.224 119 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 119 E C -0.874 175.737 176.600 0.018 0.000 0.878 119 E CA -0.555 55.913 56.400 0.113 0.000 0.759 119 E CB 2.229 31.950 29.700 0.036 0.000 1.164 119 E HN 0.701 9.061 8.360 -0.000 0.000 0.414 120 Q N 2.057 121.752 119.800 -0.175 0.000 2.323 120 Q HA 0.097 4.437 4.340 -0.000 0.000 0.257 120 Q C 0.156 175.950 176.000 -0.343 0.000 1.022 120 Q CA 0.062 55.468 55.803 -0.663 0.000 0.919 120 Q CB 0.493 28.895 28.738 -0.559 0.000 1.220 120 Q HN 0.678 8.948 8.270 -0.000 0.000 0.427 121 T N 1.742 116.107 114.554 -0.314 0.000 3.145 121 T HA 0.303 4.653 4.350 -0.000 0.000 0.255 121 T C 0.018 174.635 174.700 -0.138 0.000 1.039 121 T CA -0.285 61.719 62.100 -0.160 0.000 0.928 121 T CB 0.249 69.054 68.868 -0.105 0.000 1.029 121 T HN 0.369 8.609 8.240 -0.000 0.000 0.554 122 L N 0.000 121.122 121.223 -0.169 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.773 54.840 -0.113 0.000 0.813 122 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 122 L HN 0.000 8.230 8.230 -0.000 0.000 0.502