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 1oqs_1_F DATA FIRST_RESID 1 DATA SEQUENCE NLFQFARMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGGVKXGcX NXXXXXXPKL AIYSYSFQRG NIVcGRXNNG cLRTIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKEYKFL SSXSKcRQRS EQc 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.607 175.510 0.162 0.000 1.280 1 N CA 0.000 53.057 53.050 0.012 0.000 0.885 1 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 2 L N -0.362 120.996 121.223 0.225 0.000 2.187 2 L HA -0.029 4.308 4.340 -0.004 0.000 0.213 2 L C 2.010 179.040 176.870 0.266 0.000 1.100 2 L CA 1.411 56.435 54.840 0.306 0.000 0.765 2 L CB -0.474 41.750 42.059 0.275 0.000 0.904 2 L HN 0.553 8.783 8.230 -0.000 0.000 0.437 3 F N 0.825 120.824 119.950 0.080 0.000 2.126 3 F HA -0.299 4.226 4.527 -0.004 0.000 0.299 3 F C 2.597 178.430 175.800 0.055 0.000 1.096 3 F CA 1.724 59.759 58.000 0.058 0.000 1.255 3 F CB 0.017 39.044 39.000 0.045 0.000 0.997 3 F HN 0.074 8.374 8.300 -0.000 0.000 0.479 4 Q N -0.887 119.071 119.800 0.264 0.000 2.096 4 Q HA -0.151 4.187 4.340 -0.004 0.000 0.197 4 Q C 2.141 178.200 176.000 0.098 0.000 0.964 4 Q CA 1.276 57.147 55.803 0.113 0.000 0.838 4 Q CB -0.447 28.170 28.738 -0.203 0.000 0.906 4 Q HN 0.454 8.724 8.270 -0.000 0.000 0.444 5 F N 1.556 121.515 119.950 0.014 0.000 2.120 5 F HA -0.236 4.289 4.527 -0.004 0.000 0.300 5 F C 2.066 177.833 175.800 -0.055 0.000 1.095 5 F CA 1.348 59.353 58.000 0.007 0.000 1.249 5 F CB -0.732 38.315 39.000 0.080 0.000 0.995 5 F HN 0.023 8.323 8.300 -0.000 0.000 0.480 6 A N 0.427 123.196 122.820 -0.086 0.000 1.902 6 A HA -0.191 4.126 4.320 -0.004 0.000 0.217 6 A C 2.414 179.878 177.584 -0.201 0.000 1.181 6 A CA 1.631 53.502 52.037 -0.277 0.000 0.623 6 A CB -0.678 18.120 19.000 -0.337 0.000 0.818 6 A HN 0.428 8.578 8.150 -0.000 0.000 0.443 7 R N -1.052 119.374 120.500 -0.122 0.000 2.096 7 R HA -0.056 4.282 4.340 -0.004 0.000 0.235 7 R C 2.263 178.670 176.300 0.179 0.000 1.127 7 R CA 1.633 57.739 56.100 0.009 0.000 0.968 7 R CB -0.397 29.982 30.300 0.131 0.000 0.861 7 R HN 0.548 8.818 8.270 -0.000 0.000 0.440 8 M N 0.101 119.805 119.600 0.173 0.000 2.117 8 M HA -0.176 4.302 4.480 -0.004 0.000 0.262 8 M C 2.225 178.641 176.300 0.193 0.000 1.065 8 M CA 1.721 57.175 55.300 0.256 0.000 1.114 8 M CB -0.264 32.388 32.600 0.087 0.000 1.361 8 M HN 0.129 8.419 8.290 -0.000 0.000 0.408 9 I N 0.281 120.852 120.570 0.001 0.000 2.252 9 I HA -0.277 3.890 4.170 -0.004 0.000 0.245 9 I C 1.917 178.025 176.117 -0.015 0.000 1.102 9 I CA 0.929 62.200 61.300 -0.049 0.000 1.385 9 I CB -0.480 37.380 38.000 -0.233 0.000 1.064 9 I HN 0.319 8.529 8.210 -0.000 0.000 0.414 10 N N 0.946 119.607 118.700 -0.065 0.000 2.270 10 N HA -0.082 4.655 4.740 -0.004 0.000 0.181 10 N C 1.854 177.318 175.510 -0.077 0.000 1.016 10 N CA 1.390 54.387 53.050 -0.089 0.000 0.870 10 N CB -0.516 37.877 38.487 -0.157 0.000 0.979 10 N HN 0.390 8.770 8.380 -0.000 0.000 0.431 11 G N -0.002 108.770 108.800 -0.047 0.000 2.511 11 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.217 11 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.217 11 G C 1.824 176.665 174.900 -0.098 0.000 1.133 11 G CA 0.564 45.500 45.100 -0.273 0.000 0.792 11 G HN 0.196 8.486 8.290 -0.000 0.000 0.539 12 K N -0.386 120.082 120.400 0.113 0.000 2.141 12 K HA 0.279 4.596 4.320 -0.004 0.000 0.202 12 K C 1.946 178.619 176.600 0.121 0.000 1.045 12 K CA 0.458 56.811 56.287 0.110 0.000 0.971 12 K CB -0.169 32.403 32.500 0.120 0.000 0.795 12 K HN 0.200 8.450 8.250 -0.000 0.000 0.459 13 L N -0.773 120.521 121.223 0.118 0.000 2.590 13 L HA 0.390 4.727 4.340 -0.004 0.000 0.227 13 L C 0.733 177.641 176.870 0.063 0.000 1.099 13 L CA 0.478 55.396 54.840 0.131 0.000 0.872 13 L CB 0.630 42.763 42.059 0.124 0.000 1.088 13 L HN 0.325 8.555 8.230 -0.000 0.000 0.479 17 F N -0.501 119.506 119.950 0.096 0.000 2.590 17 F HA -0.277 4.248 4.527 -0.003 0.000 0.471 17 F C 1.857 177.725 175.800 0.114 0.000 0.551 17 F CA 1.346 59.474 58.000 0.214 0.000 1.228 17 F CB -2.039 37.057 39.000 0.161 0.000 1.862 17 F HN 0.484 8.784 8.300 -0.000 0.000 0.271 18 S N -0.111 115.645 115.700 0.093 0.000 2.406 18 S HA -0.088 4.380 4.470 -0.004 0.000 0.228 18 S C 2.028 176.598 174.600 -0.050 0.000 1.020 18 S CA 0.931 59.143 58.200 0.019 0.000 0.965 18 S CB -0.246 62.971 63.200 0.029 0.000 0.798 18 S HN 0.409 8.719 8.310 -0.000 0.000 0.488 19 V N 1.131 120.890 119.914 -0.258 0.000 2.392 19 V HA -0.203 3.915 4.120 -0.004 0.000 0.249 19 V C 1.486 177.345 176.094 -0.393 0.000 1.059 19 V CA 1.767 63.819 62.300 -0.414 0.000 1.051 19 V CB -0.629 30.748 31.823 -0.743 0.000 0.658 19 V HN 0.756 8.946 8.190 -0.000 0.000 0.455 20 W N -0.095 121.233 121.300 0.046 0.000 2.538 20 W HA -0.073 4.584 4.660 -0.004 0.000 0.254 20 W C 2.052 178.536 176.519 -0.057 0.000 1.249 20 W CA 0.702 58.069 57.345 0.037 0.000 1.253 20 W CB -0.814 28.687 29.460 0.068 0.000 1.130 20 W HN 0.277 8.457 8.180 -0.000 0.000 0.618 21 N N -0.766 117.848 118.700 -0.142 0.000 2.515 21 N HA -0.087 4.651 4.740 -0.004 0.000 0.185 21 N C 0.341 175.449 175.510 -0.671 0.000 1.109 21 N CA 0.911 53.670 53.050 -0.486 0.000 0.903 21 N CB -0.327 37.557 38.487 -1.005 0.000 0.969 21 N HN 0.283 8.663 8.380 -0.000 0.000 0.450 22 Y N -0.924 119.304 120.300 -0.120 0.000 2.500 22 Y HA 0.289 4.837 4.550 -0.003 0.000 0.246 22 Y C 1.488 177.403 175.900 0.025 0.000 1.146 22 Y CA -0.536 57.462 58.100 -0.170 0.000 1.230 22 Y CB 0.394 38.563 38.460 -0.485 0.000 1.214 22 Y HN -0.097 8.183 8.280 -0.000 0.000 0.526 23 I N -0.436 120.245 120.570 0.186 0.000 2.286 23 I HA -0.175 3.993 4.170 -0.004 0.000 0.248 23 I C 0.806 177.146 176.117 0.372 0.000 1.115 23 I CA 1.275 62.766 61.300 0.317 0.000 1.392 23 I CB -0.621 37.617 38.000 0.397 0.000 1.065 23 I HN 0.108 8.318 8.210 -0.000 0.000 0.418 24 S N -0.615 115.242 115.700 0.260 0.000 2.461 24 S HA 0.388 4.856 4.470 -0.004 0.000 0.245 24 S C -1.476 173.182 174.600 0.097 0.000 1.039 24 S CA -0.464 57.889 58.200 0.255 0.000 1.077 24 S CB 0.115 63.537 63.200 0.370 0.000 1.171 24 S HN 0.149 8.459 8.310 -0.000 0.000 0.433 25 Y N 3.843 124.141 120.300 -0.004 0.000 2.442 25 Y HA 0.558 5.105 4.550 -0.005 0.000 0.330 25 Y C 0.356 176.239 175.900 -0.028 0.000 1.100 25 Y CA 0.640 58.690 58.100 -0.083 0.000 1.034 25 Y CB 1.239 39.605 38.460 -0.156 0.000 1.285 25 Y HN 1.195 9.475 8.280 -0.000 0.000 0.440 26 G N 2.546 111.155 108.800 -0.318 0.000 2.564 26 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.273 26 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.273 26 G C 0.643 175.489 174.900 -0.090 0.000 1.242 26 G CA 0.077 45.018 45.100 -0.264 0.000 0.951 26 G HN 1.019 9.309 8.290 -0.000 0.000 0.564 27 c N -1.027 117.533 118.600 -0.067 0.000 2.780 27 c HA 0.454 5.021 4.570 -0.004 0.000 0.267 27 c C 1.837 175.708 174.090 -0.366 0.000 1.266 27 c CA 1.213 57.433 56.329 -0.181 0.000 1.709 27 c CB -1.078 41.319 42.510 -0.188 0.000 1.975 27 c HN 0.494 8.724 8.230 -0.000 0.000 0.582 28 Y N -1.596 118.788 120.300 0.141 0.000 2.452 28 Y HA 0.266 4.814 4.550 -0.004 0.000 0.262 28 Y C 1.352 177.375 175.900 0.204 0.000 1.089 28 Y CA -0.358 57.852 58.100 0.184 0.000 1.262 28 Y CB -0.203 38.401 38.460 0.241 0.000 1.236 28 Y HN 0.086 8.366 8.280 -0.000 0.000 0.512 29 c N 1.763 120.570 118.600 0.345 0.000 2.499 29 c HA 0.608 5.176 4.570 -0.004 0.000 0.386 29 c C 1.424 175.686 174.090 0.286 0.000 1.293 29 c CA 0.329 56.861 56.329 0.338 0.000 1.884 29 c CB -0.395 42.329 42.510 0.357 0.000 2.509 29 c HN 0.912 9.142 8.230 -0.000 0.000 0.566 30 G N 3.107 112.067 108.800 0.267 0.000 2.523 30 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.271 30 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.271 30 G C -0.206 174.809 174.900 0.192 0.000 1.146 30 G CA 0.223 45.491 45.100 0.281 0.000 0.961 30 G HN 0.698 8.988 8.290 -0.000 0.000 0.549 31 W N 3.702 125.096 121.300 0.157 0.000 3.043 31 W HA 0.520 5.178 4.660 -0.004 0.000 0.435 31 W C 1.316 177.883 176.519 0.080 0.000 0.851 31 W CA 0.408 57.828 57.345 0.125 0.000 2.031 31 W CB -0.157 29.378 29.460 0.126 0.000 0.919 31 W HN 0.823 9.003 8.180 -0.000 0.000 0.796 32 G N -0.816 108.066 108.800 0.138 0.000 3.441 32 G HA2 0.515 4.472 3.960 -0.004 0.000 0.195 32 G HA3 0.515 4.472 3.960 -0.004 0.000 0.195 32 G C 0.776 175.634 174.900 -0.071 0.000 1.633 32 G CA 0.031 45.141 45.100 0.016 0.000 0.895 32 G HN 0.444 8.734 8.290 -0.000 0.000 0.654 33 G N -1.022 107.615 108.800 -0.272 0.000 2.151 33 G HA2 0.102 4.060 3.960 -0.004 0.000 0.156 33 G HA3 0.102 4.060 3.960 -0.004 0.000 0.156 33 G C -0.025 174.727 174.900 -0.246 0.000 1.017 33 G CA 0.803 45.770 45.100 -0.222 0.000 0.686 33 G HN 1.194 9.484 8.290 -0.000 0.000 0.503 34 Q N -1.511 117.998 119.800 -0.484 0.000 2.648 34 Q HA 0.714 5.051 4.340 -0.004 0.000 0.300 34 Q C 0.651 176.570 176.000 -0.136 0.000 0.954 34 Q CA -0.151 55.569 55.803 -0.138 0.000 0.757 34 Q CB 1.469 30.190 28.738 -0.027 0.000 1.482 34 Q HN 1.953 10.223 8.270 -0.000 0.000 0.437 35 G N 0.208 109.063 108.800 0.091 0.000 2.542 35 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.235 35 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.235 35 G C -0.820 174.207 174.900 0.211 0.000 1.286 35 G CA -0.176 44.979 45.100 0.091 0.000 0.904 35 G HN 0.806 9.096 8.290 -0.000 0.000 0.577 36 T N 3.514 118.143 114.554 0.124 0.000 2.779 36 T HA 0.616 4.964 4.350 -0.004 0.000 0.280 36 T C -2.440 172.314 174.700 0.091 0.000 0.987 36 T CA -0.527 61.621 62.100 0.081 0.000 0.966 36 T CB 1.862 70.730 68.868 -0.000 0.000 0.933 36 T HN 0.489 8.729 8.240 -0.000 0.000 0.442 37 P HA 0.017 4.437 4.420 -0.000 0.000 0.260 37 P C 0.715 177.983 177.300 -0.054 0.000 1.172 37 P CA -0.050 63.083 63.100 0.055 0.000 0.760 37 P CB 0.551 32.182 31.700 -0.115 0.000 0.773 38 K N 2.160 122.470 120.400 -0.150 0.000 2.155 38 K HA -0.037 4.281 4.320 -0.004 0.000 0.203 38 K C 0.763 177.222 176.600 -0.235 0.000 1.052 38 K CA 1.534 57.614 56.287 -0.344 0.000 0.948 38 K CB -0.371 31.532 32.500 -0.994 0.000 0.728 38 K HN 0.666 8.916 8.250 -0.000 0.000 0.448 39 D N -3.347 116.984 120.400 -0.116 0.000 2.779 39 D HA 0.223 4.861 4.640 -0.004 0.000 0.331 39 D C 0.528 176.872 176.300 0.073 0.000 1.331 39 D CA -0.007 54.006 54.000 0.021 0.000 0.866 39 D CB 0.163 41.031 40.800 0.113 0.000 1.409 39 D HN -0.151 8.219 8.370 -0.000 0.000 0.486 40 A N -0.134 122.745 122.820 0.098 0.000 1.908 40 A HA -0.111 4.207 4.320 -0.004 0.000 0.218 40 A C 1.966 179.639 177.584 0.148 0.000 1.181 40 A CA 2.792 54.889 52.037 0.101 0.000 0.627 40 A CB -1.395 17.662 19.000 0.096 0.000 0.818 40 A HN 0.632 8.782 8.150 -0.000 0.000 0.445 41 T N -0.278 114.381 114.554 0.176 0.000 2.684 41 T HA -0.158 4.189 4.350 -0.004 0.000 0.267 41 T C 1.737 176.598 174.700 0.268 0.000 1.036 41 T CA 1.679 63.901 62.100 0.203 0.000 1.148 41 T CB -0.430 68.433 68.868 -0.007 0.000 0.863 41 T HN 0.536 8.776 8.240 -0.000 0.000 0.436 42 D N 0.626 121.196 120.400 0.284 0.000 2.117 42 D HA -0.075 4.563 4.640 -0.004 0.000 0.197 42 D C 2.288 178.750 176.300 0.271 0.000 0.987 42 D CA 0.927 55.113 54.000 0.310 0.000 0.829 42 D CB -0.198 40.718 40.800 0.192 0.000 0.961 42 D HN 0.252 8.622 8.370 -0.000 0.000 0.460 43 R N -0.437 120.166 120.500 0.171 0.000 2.120 43 R HA -0.101 4.237 4.340 -0.004 0.000 0.234 43 R C 2.299 178.699 176.300 0.167 0.000 1.123 43 R CA 1.362 57.539 56.100 0.127 0.000 0.975 43 R CB -0.379 29.942 30.300 0.035 0.000 0.866 43 R HN 0.247 8.517 8.270 -0.000 0.000 0.446 44 c N -0.497 118.206 118.600 0.172 0.000 2.413 44 c HA -0.157 4.411 4.570 -0.004 0.000 0.277 44 c C 2.864 177.029 174.090 0.125 0.000 1.265 44 c CA 0.407 56.798 56.329 0.104 0.000 1.752 44 c CB -1.116 41.456 42.510 0.103 0.000 1.998 44 c HN 0.671 8.901 8.230 -0.000 0.000 0.489 45 c N -0.187 118.580 118.600 0.278 0.000 2.453 45 c HA -0.098 4.469 4.570 -0.004 0.000 0.277 45 c C 2.450 176.659 174.090 0.200 0.000 1.262 45 c CA 0.987 57.497 56.329 0.301 0.000 1.718 45 c CB -1.557 41.207 42.510 0.424 0.000 2.031 45 c HN 0.680 8.910 8.230 -0.000 0.000 0.480 46 F N 1.625 121.561 119.950 -0.023 0.000 2.095 46 F HA -0.169 4.355 4.527 -0.004 0.000 0.298 46 F C 2.197 177.890 175.800 -0.178 0.000 1.104 46 F CA 1.961 59.776 58.000 -0.308 0.000 1.232 46 F CB -0.442 38.254 39.000 -0.507 0.000 0.987 46 F HN 0.034 8.334 8.300 -0.000 0.000 0.475 47 V N 0.284 120.207 119.914 0.014 0.000 2.343 47 V HA -0.334 3.783 4.120 -0.004 0.000 0.247 47 V C 2.551 178.549 176.094 -0.162 0.000 1.051 47 V CA 2.303 64.564 62.300 -0.066 0.000 1.036 47 V CB -1.130 30.704 31.823 0.018 0.000 0.654 47 V HN 0.520 8.710 8.190 -0.000 0.000 0.451 48 H N 0.274 119.194 119.070 -0.249 0.000 2.319 48 H HA -0.204 4.350 4.556 -0.004 0.000 0.299 48 H C 2.151 177.217 175.328 -0.435 0.000 1.092 48 H CA 2.159 57.974 56.048 -0.388 0.000 1.302 48 H CB 0.038 29.571 29.762 -0.380 0.000 1.373 48 H HN 0.413 8.693 8.280 -0.000 0.000 0.497 49 D N -0.046 120.177 120.400 -0.295 0.000 2.117 49 D HA -0.131 4.506 4.640 -0.004 0.000 0.197 49 D C 2.547 178.665 176.300 -0.303 0.000 0.987 49 D CA 1.137 54.976 54.000 -0.267 0.000 0.829 49 D CB -0.731 39.964 40.800 -0.175 0.000 0.961 49 D HN 0.378 8.748 8.370 -0.000 0.000 0.460 50 c N 0.157 118.514 118.600 -0.405 0.000 2.425 50 c HA -0.116 4.451 4.570 -0.004 0.000 0.277 50 c C 3.024 176.986 174.090 -0.213 0.000 1.280 50 c CA 0.029 56.165 56.329 -0.321 0.000 1.744 50 c CB -1.001 41.299 42.510 -0.350 0.000 1.989 50 c HN 0.493 8.723 8.230 -0.000 0.000 0.491 51 c N -0.247 118.205 118.600 -0.246 0.000 2.453 51 c HA -0.113 4.455 4.570 -0.004 0.000 0.277 51 c C 2.671 176.697 174.090 -0.106 0.000 1.262 51 c CA 0.973 57.183 56.329 -0.197 0.000 1.718 51 c CB -1.481 40.869 42.510 -0.266 0.000 2.031 51 c HN 0.639 8.869 8.230 -0.000 0.000 0.480 52 Y N 1.410 121.494 120.300 -0.359 0.000 2.224 52 Y HA 0.031 4.578 4.550 -0.004 0.000 0.289 52 Y C 2.725 178.509 175.900 -0.194 0.000 1.146 52 Y CA 1.366 59.286 58.100 -0.300 0.000 1.182 52 Y CB -1.485 36.773 38.460 -0.338 0.000 0.983 52 Y HN 0.435 8.715 8.280 -0.000 0.000 0.524 53 G N -0.824 107.964 108.800 -0.020 0.000 2.450 53 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.220 53 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.220 53 G C 1.970 176.835 174.900 -0.060 0.000 1.130 53 G CA 0.919 45.988 45.100 -0.052 0.000 0.760 53 G HN 0.518 8.808 8.290 -0.000 0.000 0.557 54 G N -0.278 108.482 108.800 -0.067 0.000 2.650 54 G HA2 0.219 4.177 3.960 -0.004 0.000 0.214 54 G HA3 0.219 4.177 3.960 -0.004 0.000 0.214 54 G C 0.551 175.414 174.900 -0.062 0.000 1.136 54 G CA 0.107 45.169 45.100 -0.063 0.000 0.789 54 G HN 0.297 8.587 8.290 -0.000 0.000 0.536 55 V N 1.115 120.987 119.914 -0.070 0.000 2.637 55 V HA 0.306 4.423 4.120 -0.004 0.000 0.296 55 V C 0.129 176.179 176.094 -0.074 0.000 1.046 55 V CA -0.058 62.193 62.300 -0.081 0.000 1.066 55 V CB 1.228 32.979 31.823 -0.120 0.000 0.968 55 V HN 0.059 8.249 8.190 -0.000 0.000 0.483 69 K N 0.831 121.133 120.400 -0.164 0.000 2.147 69 K HA 0.101 4.419 4.320 -0.004 0.000 0.205 69 K C 1.405 178.005 176.600 0.000 0.000 1.049 69 K CA 1.531 57.805 56.287 -0.020 0.000 0.936 69 K CB -0.331 32.170 32.500 0.001 0.000 0.722 69 K HN 0.293 8.543 8.250 -0.000 0.000 0.446 70 L N -0.843 120.357 121.223 -0.038 0.000 2.717 70 L HA 0.400 4.738 4.340 -0.004 0.000 0.239 70 L C 0.357 177.198 176.870 -0.049 0.000 1.086 70 L CA -0.081 54.741 54.840 -0.030 0.000 0.897 70 L CB 0.097 42.139 42.059 -0.029 0.000 1.214 70 L HN 0.038 8.268 8.230 -0.000 0.000 0.508 71 A N 1.554 124.338 122.820 -0.061 0.000 2.488 71 A HA 0.403 4.721 4.320 -0.004 0.000 0.249 71 A C -0.143 177.395 177.584 -0.078 0.000 1.083 71 A CA 0.149 52.156 52.037 -0.051 0.000 0.768 71 A CB -0.198 18.779 19.000 -0.039 0.000 1.017 71 A HN 0.212 8.362 8.150 -0.000 0.000 0.496 72 I N 3.876 124.397 120.570 -0.082 0.000 2.330 72 I HA 0.316 4.483 4.170 -0.004 0.000 0.289 72 I C -0.379 175.684 176.117 -0.090 0.000 1.001 72 I CA -0.551 60.650 61.300 -0.166 0.000 1.193 72 I CB 0.795 38.728 38.000 -0.113 0.000 1.345 72 I HN 0.800 9.010 8.210 -0.000 0.000 0.461 73 Y N 3.756 124.092 120.300 0.059 0.000 2.480 73 Y HA 0.603 5.150 4.550 -0.004 0.000 0.323 73 Y C 0.341 176.326 175.900 0.141 0.000 1.267 73 Y CA -1.694 56.447 58.100 0.069 0.000 1.336 73 Y CB 0.414 38.897 38.460 0.038 0.000 1.361 73 Y HN 0.372 8.652 8.280 -0.000 0.000 0.518 74 S N 1.405 117.349 115.700 0.407 0.000 2.438 74 S HA 0.611 5.078 4.470 -0.004 0.000 0.293 74 S C -1.382 173.460 174.600 0.404 0.000 1.141 74 S CA -0.376 58.011 58.200 0.313 0.000 1.080 74 S CB -0.746 62.543 63.200 0.148 0.000 0.978 74 S HN 0.742 9.052 8.310 -0.000 0.000 0.479 75 Y N 1.311 121.717 120.300 0.177 0.000 2.689 75 Y HA 0.779 5.326 4.550 -0.004 0.000 0.333 75 Y C -0.833 175.111 175.900 0.074 0.000 1.208 75 Y CA -0.933 57.225 58.100 0.097 0.000 1.055 75 Y CB 0.670 39.210 38.460 0.134 0.000 1.304 75 Y HN 0.636 8.916 8.280 -0.000 0.000 0.455 76 S N 0.391 115.978 115.700 -0.188 0.000 2.643 76 S HA 0.744 5.211 4.470 -0.004 0.000 0.270 76 S C -1.985 172.580 174.600 -0.059 0.000 1.166 76 S CA -0.914 57.154 58.200 -0.221 0.000 0.815 76 S CB 1.554 64.691 63.200 -0.104 0.000 1.139 76 S HN 0.606 8.916 8.310 -0.000 0.000 0.472 77 F N 1.218 121.153 119.950 -0.025 0.000 2.421 77 F HA 0.545 5.070 4.527 -0.004 0.000 0.337 77 F C 0.486 176.282 175.800 -0.006 0.000 1.105 77 F CA -0.195 57.816 58.000 0.018 0.000 1.049 77 F CB 1.966 40.978 39.000 0.019 0.000 1.139 77 F HN 0.536 8.836 8.300 -0.000 0.000 0.479 78 Q N 3.408 123.293 119.800 0.141 0.000 2.339 78 Q HA 0.438 4.776 4.340 -0.004 0.000 0.268 78 Q C -0.560 175.488 176.000 0.080 0.000 1.027 78 Q CA -0.945 54.908 55.803 0.083 0.000 0.759 78 Q CB 1.802 30.560 28.738 0.033 0.000 1.244 78 Q HN 0.586 8.856 8.270 -0.000 0.000 0.464 79 R N 1.352 121.896 120.500 0.073 0.000 3.251 79 R HA -0.285 4.053 4.340 -0.004 0.000 0.249 79 R C 0.712 177.055 176.300 0.072 0.000 0.949 79 R CA 0.565 56.699 56.100 0.056 0.000 0.645 79 R CB -2.149 28.171 30.300 0.034 0.000 1.065 79 R HN 1.212 9.482 8.270 -0.000 0.000 0.452 80 G N -0.808 108.064 108.800 0.120 0.000 2.205 80 G HA2 -0.402 3.555 3.960 -0.004 0.000 0.261 80 G HA3 -0.402 3.555 3.960 -0.004 0.000 0.261 80 G C -0.004 175.022 174.900 0.210 0.000 0.980 80 G CA 0.410 45.591 45.100 0.135 0.000 0.632 80 G HN 0.568 8.858 8.290 -0.000 0.000 0.533 81 N N 0.077 118.870 118.700 0.155 0.000 2.421 81 N HA 0.591 5.329 4.740 -0.004 0.000 0.285 81 N C 0.401 175.854 175.510 -0.095 0.000 1.027 81 N CA -0.722 52.350 53.050 0.035 0.000 0.918 81 N CB 0.562 39.046 38.487 -0.005 0.000 1.152 81 N HN 0.240 8.620 8.380 -0.000 0.000 0.485 82 I N 2.929 123.328 120.570 -0.285 0.000 2.517 82 I HA 0.081 4.248 4.170 -0.004 0.000 0.285 82 I C -0.491 175.482 176.117 -0.239 0.000 1.106 82 I CA -0.258 60.735 61.300 -0.511 0.000 1.402 82 I CB 0.485 38.221 38.000 -0.439 0.000 1.399 82 I HN 0.190 8.400 8.210 -0.000 0.000 0.535 83 V N 6.669 126.475 119.914 -0.180 0.000 2.380 83 V HA 0.173 4.291 4.120 -0.004 0.000 0.286 83 V C -0.036 176.038 176.094 -0.033 0.000 1.015 83 V CA -0.728 61.520 62.300 -0.087 0.000 0.834 83 V CB 1.309 33.101 31.823 -0.053 0.000 1.009 83 V HN 0.824 9.014 8.190 -0.000 0.000 0.428 84 c N 4.877 123.444 118.600 -0.056 0.000 2.633 84 c HA 0.446 5.014 4.570 -0.004 0.000 0.415 84 c C 1.631 175.720 174.090 -0.002 0.000 1.393 84 c CA 0.484 56.792 56.329 -0.035 0.000 1.700 84 c CB -0.440 41.995 42.510 -0.125 0.000 2.541 84 c HN 1.062 9.292 8.230 -0.000 0.000 0.603 85 G N 3.921 112.749 108.800 0.047 0.000 2.624 85 G HA2 0.397 4.354 3.960 -0.004 0.000 0.217 85 G HA3 0.397 4.354 3.960 -0.004 0.000 0.217 85 G C 0.158 175.069 174.900 0.019 0.000 1.506 85 G CA -0.606 44.513 45.100 0.032 0.000 1.072 85 G HN 0.853 9.143 8.290 -0.000 0.000 0.568 89 N N 0.367 119.073 118.700 0.011 0.000 2.492 89 N HA 0.598 5.336 4.740 -0.004 0.000 0.289 89 N C 1.254 176.761 175.510 -0.005 0.000 1.133 89 N CA 0.791 53.841 53.050 -0.001 0.000 0.961 89 N CB 1.242 39.729 38.487 -0.001 0.000 1.186 89 N HN 0.798 9.178 8.380 -0.000 0.000 0.493 90 G N 0.687 109.479 108.800 -0.014 0.000 2.583 90 G HA2 -0.390 3.568 3.960 -0.004 0.000 0.292 90 G HA3 -0.390 3.568 3.960 -0.004 0.000 0.292 90 G C 1.390 176.274 174.900 -0.026 0.000 1.203 90 G CA 0.788 45.876 45.100 -0.020 0.000 0.987 90 G HN 0.874 9.164 8.290 -0.000 0.000 0.554 91 c N 0.655 119.238 118.600 -0.028 0.000 2.432 91 c HA 0.381 4.949 4.570 -0.004 0.000 0.280 91 c C 2.946 177.017 174.090 -0.031 0.000 1.353 91 c CA 1.477 57.783 56.329 -0.039 0.000 1.766 91 c CB -1.725 40.758 42.510 -0.044 0.000 1.924 91 c HN 0.584 8.814 8.230 -0.000 0.000 0.509 92 L N 0.952 122.174 121.223 -0.002 0.000 2.131 92 L HA -0.112 4.225 4.340 -0.004 0.000 0.210 92 L C 3.211 180.076 176.870 -0.008 0.000 1.092 92 L CA 1.944 56.810 54.840 0.044 0.000 0.759 92 L CB -0.783 41.328 42.059 0.086 0.000 0.903 92 L HN 0.432 8.662 8.230 -0.000 0.000 0.435 93 R N 0.024 120.504 120.500 -0.034 0.000 2.066 93 R HA -0.139 4.199 4.340 -0.004 0.000 0.232 93 R C 2.176 178.410 176.300 -0.109 0.000 1.131 93 R CA 1.968 58.025 56.100 -0.072 0.000 0.955 93 R CB -0.301 29.968 30.300 -0.052 0.000 0.851 93 R HN 0.199 8.469 8.270 -0.000 0.000 0.432 94 T N 1.150 115.651 114.554 -0.088 0.000 2.788 94 T HA -0.072 4.275 4.350 -0.004 0.000 0.268 94 T C 1.845 176.473 174.700 -0.121 0.000 1.044 94 T CA 1.505 63.546 62.100 -0.099 0.000 1.139 94 T CB -0.122 68.699 68.868 -0.079 0.000 0.867 94 T HN 0.199 8.439 8.240 -0.000 0.000 0.454 95 I N 0.667 121.171 120.570 -0.110 0.000 2.202 95 I HA -0.174 3.993 4.170 -0.004 0.000 0.242 95 I C 2.871 178.835 176.117 -0.255 0.000 1.091 95 I CA 0.726 61.969 61.300 -0.095 0.000 1.368 95 I CB -0.423 37.564 38.000 -0.020 0.000 1.058 95 I HN 0.359 8.569 8.210 -0.000 0.000 0.410 96 c N 1.066 119.350 118.600 -0.527 0.000 2.429 96 c HA -0.197 4.370 4.570 -0.004 0.000 0.277 96 c C 2.841 176.600 174.090 -0.552 0.000 1.262 96 c CA 1.692 57.384 56.329 -1.062 0.000 1.733 96 c CB -0.770 41.158 42.510 -0.970 0.000 2.010 96 c HN 0.532 8.762 8.230 -0.000 0.000 0.483 97 E N 0.045 120.046 120.200 -0.332 0.000 2.051 97 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 97 E C 2.164 178.630 176.600 -0.224 0.000 0.991 97 E CA 2.238 58.496 56.400 -0.237 0.000 0.799 97 E CB -0.717 28.882 29.700 -0.168 0.000 0.748 97 E HN 0.735 9.095 8.360 -0.000 0.000 0.449 98 c N 1.110 119.585 118.600 -0.209 0.000 2.376 98 c HA -0.179 4.389 4.570 -0.004 0.000 0.275 98 c C 2.239 176.174 174.090 -0.258 0.000 1.200 98 c CA 1.136 57.328 56.329 -0.229 0.000 1.756 98 c CB -1.132 41.234 42.510 -0.239 0.000 2.050 98 c HN 0.533 8.763 8.230 -0.000 0.000 0.460 99 D N -0.108 120.097 120.400 -0.326 0.000 2.097 99 D HA -0.127 4.510 4.640 -0.004 0.000 0.195 99 D C 2.305 178.424 176.300 -0.303 0.000 0.989 99 D CA 1.011 54.708 54.000 -0.504 0.000 0.827 99 D CB -0.567 39.994 40.800 -0.399 0.000 0.966 99 D HN 0.496 8.866 8.370 -0.000 0.000 0.456 100 R N 0.680 121.022 120.500 -0.263 0.000 2.083 100 R HA -0.122 4.216 4.340 -0.004 0.000 0.237 100 R C 2.061 178.253 176.300 -0.181 0.000 1.137 100 R CA 1.163 57.140 56.100 -0.205 0.000 0.951 100 R CB -0.348 29.825 30.300 -0.212 0.000 0.851 100 R HN 0.049 8.319 8.270 -0.000 0.000 0.434 101 V N 0.976 120.776 119.914 -0.190 0.000 2.358 101 V HA -0.185 3.933 4.120 -0.004 0.000 0.246 101 V C 2.499 178.457 176.094 -0.228 0.000 1.047 101 V CA 1.861 64.059 62.300 -0.170 0.000 1.035 101 V CB -0.574 31.159 31.823 -0.150 0.000 0.658 101 V HN 0.563 8.753 8.190 -0.000 0.000 0.452 102 A N -0.099 122.543 122.820 -0.297 0.000 1.898 102 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 102 A C 2.415 179.527 177.584 -0.786 0.000 1.181 102 A CA 1.887 53.594 52.037 -0.551 0.000 0.620 102 A CB -0.749 17.869 19.000 -0.636 0.000 0.819 102 A HN 0.545 8.695 8.150 -0.000 0.000 0.442 103 A N 0.379 122.977 122.820 -0.370 0.000 1.902 103 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 103 A C 1.908 179.403 177.584 -0.149 0.000 1.181 103 A CA 1.818 53.695 52.037 -0.266 0.000 0.623 103 A CB -0.653 18.341 19.000 -0.010 0.000 0.818 103 A HN 0.531 8.681 8.150 -0.000 0.000 0.443 104 N N -0.303 118.322 118.700 -0.126 0.000 2.104 104 N HA -0.166 4.572 4.740 -0.004 0.000 0.190 104 N C 1.771 177.287 175.510 0.011 0.000 1.024 104 N CA 1.469 54.494 53.050 -0.041 0.000 0.853 104 N CB -1.073 37.377 38.487 -0.062 0.000 1.008 104 N HN 0.590 8.970 8.380 -0.000 0.000 0.424 105 c N 0.383 118.921 118.600 -0.104 0.000 2.429 105 c HA -0.066 4.502 4.570 -0.004 0.000 0.277 105 c C 2.482 176.630 174.090 0.096 0.000 1.262 105 c CA 0.296 56.595 56.329 -0.050 0.000 1.733 105 c CB -1.517 40.914 42.510 -0.130 0.000 2.010 105 c HN 0.250 8.480 8.230 -0.000 0.000 0.483 106 F N 0.570 120.496 119.950 -0.041 0.000 2.134 106 F HA -0.080 4.445 4.527 -0.003 0.000 0.299 106 F C 2.541 178.358 175.800 0.028 0.000 1.097 106 F CA 1.828 59.784 58.000 -0.074 0.000 1.264 106 F CB -1.716 37.070 39.000 -0.357 0.000 1.001 106 F HN 0.482 8.782 8.300 -0.000 0.000 0.479 107 H N 0.414 119.586 119.070 0.171 0.000 2.353 107 H HA -0.182 4.371 4.556 -0.004 0.000 0.300 107 H C 2.165 177.546 175.328 0.089 0.000 1.090 107 H CA 1.978 58.089 56.048 0.105 0.000 1.327 107 H CB -0.265 29.539 29.762 0.070 0.000 1.383 107 H HN 0.348 8.628 8.280 -0.000 0.000 0.508 108 Q N -0.014 119.868 119.800 0.138 0.000 2.170 108 Q HA -0.088 4.250 4.340 -0.004 0.000 0.203 108 Q C 0.857 176.875 176.000 0.030 0.000 0.976 108 Q CA 1.179 57.022 55.803 0.067 0.000 0.858 108 Q CB 0.204 28.997 28.738 0.092 0.000 0.907 108 Q HN 0.490 8.760 8.270 -0.000 0.000 0.433 109 N N 0.210 118.957 118.700 0.079 0.000 2.238 109 N HA 0.002 4.739 4.740 -0.004 0.000 0.222 109 N C 0.730 176.304 175.510 0.107 0.000 1.133 109 N CA 0.109 53.218 53.050 0.097 0.000 0.854 109 N CB 0.458 39.028 38.487 0.138 0.000 1.041 109 N HN 0.351 8.731 8.380 -0.000 0.000 0.510 110 K N 0.763 121.197 120.400 0.056 0.000 2.152 110 K HA -0.106 4.212 4.320 -0.004 0.000 0.206 110 K C 0.899 177.540 176.600 0.067 0.000 1.048 110 K CA 1.336 57.654 56.287 0.051 0.000 0.933 110 K CB -0.325 32.154 32.500 -0.035 0.000 0.721 110 K HN 0.091 8.341 8.250 -0.000 0.000 0.447 111 N N 0.663 119.388 118.700 0.040 0.000 2.550 111 N HA -0.061 4.676 4.740 -0.004 0.000 0.186 111 N C 0.541 176.103 175.510 0.086 0.000 1.110 111 N CA 1.222 54.301 53.050 0.050 0.000 0.912 111 N CB 0.213 38.712 38.487 0.019 0.000 0.968 111 N HN 0.494 8.874 8.380 -0.000 0.000 0.448 112 T N -3.742 110.884 114.554 0.120 0.000 3.084 112 T HA 0.047 4.395 4.350 -0.004 0.000 0.270 112 T C 0.067 174.885 174.700 0.197 0.000 1.008 112 T CA -0.567 61.616 62.100 0.137 0.000 0.900 112 T CB -0.487 68.453 68.868 0.120 0.000 1.084 112 T HN 0.100 8.340 8.240 -0.000 0.000 0.538 113 Y N 3.474 123.820 120.300 0.076 0.000 2.650 113 Y HA 0.347 4.894 4.550 -0.005 0.000 0.331 113 Y C 0.048 176.045 175.900 0.163 0.000 1.165 113 Y CA -0.624 57.527 58.100 0.084 0.000 1.473 113 Y CB 0.214 38.634 38.460 -0.067 0.000 1.224 113 Y HN 0.146 8.426 8.280 -0.000 0.000 0.533 114 N N 5.724 124.460 118.700 0.059 0.000 2.511 114 N HA 0.143 4.880 4.740 -0.004 0.000 0.249 114 N C 0.335 175.768 175.510 -0.128 0.000 0.971 114 N CA -0.376 52.668 53.050 -0.009 0.000 0.938 114 N CB 1.129 39.557 38.487 -0.100 0.000 1.131 114 N HN 0.716 9.096 8.380 -0.000 0.000 0.505 115 K N 1.505 121.910 120.400 0.008 0.000 2.218 115 K HA -0.131 4.186 4.320 -0.004 0.000 0.205 115 K C 0.717 177.232 176.600 -0.141 0.000 1.046 115 K CA 1.346 57.637 56.287 0.007 0.000 0.933 115 K CB 0.224 32.765 32.500 0.069 0.000 0.728 115 K HN 0.637 8.887 8.250 -0.000 0.000 0.454 116 E N -0.836 119.215 120.200 -0.248 0.000 2.516 116 E HA -0.142 4.206 4.350 -0.004 0.000 0.199 116 E C 0.537 176.911 176.600 -0.377 0.000 1.069 116 E CA 0.510 56.729 56.400 -0.301 0.000 0.876 116 E CB 0.135 29.615 29.700 -0.367 0.000 0.843 116 E HN 0.376 8.736 8.360 -0.000 0.000 0.530 117 Y N 0.807 120.846 120.300 -0.435 0.000 2.449 117 Y HA 0.183 4.731 4.550 -0.003 0.000 0.254 117 Y C 0.559 176.052 175.900 -0.680 0.000 1.140 117 Y CA -0.323 57.378 58.100 -0.665 0.000 1.272 117 Y CB 0.327 38.071 38.460 -1.194 0.000 1.114 117 Y HN -0.227 8.053 8.280 -0.000 0.000 0.525 118 K N 0.377 120.546 120.400 -0.386 0.000 2.382 118 K HA 0.067 4.384 4.320 -0.004 0.000 0.275 118 K C -0.474 175.960 176.600 -0.278 0.000 1.009 118 K CA 0.052 56.061 56.287 -0.463 0.000 0.970 118 K CB 0.076 32.180 32.500 -0.660 0.000 0.934 118 K HN 0.059 8.309 8.250 -0.000 0.000 0.479 119 F N -0.334 119.637 119.950 0.036 0.000 3.074 119 F HA -0.249 4.275 4.527 -0.005 0.000 0.287 119 F C -0.091 175.716 175.800 0.011 0.000 0.932 119 F CA 0.039 58.057 58.000 0.031 0.000 0.995 119 F CB -2.095 36.917 39.000 0.021 0.000 0.966 119 F HN 0.414 8.714 8.300 -0.000 0.000 0.721 120 L N 0.726 122.018 121.223 0.115 0.000 2.416 120 L HA 0.265 4.602 4.340 -0.004 0.000 0.272 120 L C 1.120 178.034 176.870 0.073 0.000 1.161 120 L CA -0.015 54.866 54.840 0.068 0.000 0.845 120 L CB 0.906 42.975 42.059 0.016 0.000 1.119 120 L HN 0.401 8.631 8.230 -0.000 0.000 0.464 121 S N 1.318 117.051 115.700 0.055 0.000 2.592 121 S HA 0.249 4.716 4.470 -0.004 0.000 0.271 121 S C 0.395 175.014 174.600 0.031 0.000 1.326 121 S CA -0.946 57.281 58.200 0.045 0.000 1.024 121 S CB 1.246 64.466 63.200 0.033 0.000 0.921 121 S HN 0.696 9.006 8.310 -0.000 0.000 0.527 125 K N 1.099 121.505 120.400 0.010 0.000 2.487 125 K HA 0.402 4.719 4.320 -0.004 0.000 0.192 125 K C 0.216 176.813 176.600 -0.005 0.000 1.027 125 K CA 0.411 56.704 56.287 0.009 0.000 1.054 125 K CB -0.223 32.288 32.500 0.017 0.000 0.824 125 K HN 0.548 8.798 8.250 -0.000 0.000 0.510 126 c N 0.893 119.486 118.600 -0.012 0.000 2.778 126 c HA 0.339 4.906 4.570 -0.004 0.000 0.252 126 c C 0.917 175.001 174.090 -0.010 0.000 1.693 126 c CA -0.634 55.678 56.329 -0.027 0.000 1.724 126 c CB -0.864 41.604 42.510 -0.069 0.000 3.153 126 c HN 0.277 8.507 8.230 -0.000 0.000 0.493 127 R N 0.528 121.030 120.500 0.003 0.000 2.586 127 R HA 0.162 4.500 4.340 -0.004 0.000 0.306 127 R C 0.008 176.319 176.300 0.018 0.000 1.079 127 R CA -0.033 56.074 56.100 0.011 0.000 1.083 127 R CB 0.099 30.406 30.300 0.012 0.000 1.306 127 R HN 0.570 8.840 8.270 -0.000 0.000 0.567 128 Q N 0.260 120.073 119.800 0.021 0.000 2.260 128 Q HA 0.200 4.538 4.340 -0.004 0.000 0.238 128 Q C -0.223 175.802 176.000 0.040 0.000 0.948 128 Q CA -0.737 55.082 55.803 0.026 0.000 0.895 128 Q CB 0.532 29.283 28.738 0.023 0.000 1.218 128 Q HN -0.180 8.090 8.270 -0.000 0.000 0.470 129 R N 0.742 121.264 120.500 0.037 0.000 2.526 129 R HA -0.002 4.336 4.340 -0.004 0.000 0.319 129 R C -0.772 175.571 176.300 0.072 0.000 0.888 129 R CA 0.445 56.573 56.100 0.047 0.000 1.127 129 R CB -0.520 29.800 30.300 0.033 0.000 0.888 129 R HN 0.586 8.856 8.270 -0.000 0.000 0.410 130 S N 3.605 119.368 115.700 0.106 0.000 2.537 130 S HA -0.045 4.422 4.470 -0.004 0.000 0.286 130 S C 0.190 174.882 174.600 0.154 0.000 1.299 130 S CA -0.329 57.980 58.200 0.181 0.000 1.067 130 S CB 0.414 63.748 63.200 0.223 0.000 0.864 130 S HN 0.572 8.882 8.310 -0.000 0.000 0.494 131 E N 2.020 122.305 120.200 0.141 0.000 2.414 131 E HA -0.018 4.330 4.350 -0.004 0.000 0.263 131 E C 0.221 176.976 176.600 0.258 0.000 1.000 131 E CA -0.096 56.343 56.400 0.066 0.000 0.914 131 E CB 0.446 29.970 29.700 -0.293 0.000 0.948 131 E HN 0.619 8.979 8.360 -0.000 0.000 0.444 132 Q N 3.732 123.641 119.800 0.182 0.000 2.214 132 Q HA 0.221 4.559 4.340 -0.004 0.000 0.251 132 Q C -0.690 175.439 176.000 0.214 0.000 0.936 132 Q CA -0.957 54.949 55.803 0.171 0.000 0.894 132 Q CB 1.073 29.863 28.738 0.088 0.000 1.252 132 Q HN 0.673 8.943 8.270 -0.000 0.000 0.448 133 c N 0.000 118.663 118.600 0.104 0.000 2.653 133 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 133 c CA 0.000 56.350 56.329 0.035 0.000 1.963 133 c CB 0.000 42.447 42.510 -0.104 0.000 2.134 133 c HN 0.000 8.230 8.230 -0.000 0.000 0.568