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 2r8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVNVYSTSV TSDNLSRHDM LAWINESLQL NLTKIEQLCS GAAYCQFMDM DATA SEQUENCE LFPGSIALKK VKFQAKLEHE YIQNFKILQA GFKRMGVDKI IPVDKLVKGK DATA SEQUENCE FQDNFEFVQW FKKFFDANYD GKDYDPVAAR Q 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 A N 0.986 123.704 122.820 -0.170 0.000 2.507 2 A HA 0.441 4.740 4.320 -0.035 0.000 0.235 2 A C -0.013 177.588 177.584 0.029 0.000 1.070 2 A CA -0.243 51.766 52.037 -0.047 0.000 0.768 2 A CB -0.016 19.011 19.000 0.044 0.000 1.011 2 A HN 0.518 8.668 8.150 -0.000 0.000 0.502 3 V N 4.187 124.108 119.914 0.012 0.000 2.439 3 V HA 0.055 4.154 4.120 -0.035 0.000 0.271 3 V C 0.519 176.628 176.094 0.024 0.000 1.040 3 V CA -0.483 61.807 62.300 -0.016 0.000 1.002 3 V CB 0.023 31.793 31.823 -0.089 0.000 1.000 3 V HN 0.835 9.025 8.190 -0.000 0.000 0.477 4 N N 3.229 121.952 118.700 0.038 0.000 2.513 4 N HA 0.430 5.149 4.740 -0.035 0.000 0.274 4 N C -0.683 174.713 175.510 -0.190 0.000 1.189 4 N CA -0.207 52.810 53.050 -0.055 0.000 0.975 4 N CB 2.108 40.507 38.487 -0.147 0.000 1.157 4 N HN 0.392 8.772 8.380 -0.000 0.000 0.465 5 V N 2.693 122.457 119.914 -0.250 0.000 2.531 5 V HA 0.378 4.477 4.120 -0.035 0.000 0.301 5 V C -1.011 174.941 176.094 -0.236 0.000 1.034 5 V CA -0.604 61.600 62.300 -0.160 0.000 0.865 5 V CB 0.731 32.483 31.823 -0.118 0.000 0.995 5 V HN 0.500 8.690 8.190 -0.000 0.000 0.424 6 Y N 1.473 121.879 120.300 0.177 0.000 2.621 6 Y HA 0.353 4.882 4.550 -0.035 0.000 0.334 6 Y C 1.710 177.677 175.900 0.112 0.000 1.074 6 Y CA -0.607 57.574 58.100 0.135 0.000 1.149 6 Y CB 1.766 40.267 38.460 0.069 0.000 1.302 6 Y HN 0.513 8.793 8.280 -0.000 0.000 0.501 7 S N -0.436 115.413 115.700 0.249 0.000 2.419 7 S HA -0.180 4.269 4.470 -0.035 0.000 0.235 7 S C 1.682 176.355 174.600 0.120 0.000 1.019 7 S CA 1.965 60.254 58.200 0.147 0.000 0.982 7 S CB -0.544 62.717 63.200 0.102 0.000 0.789 7 S HN 0.882 9.192 8.310 -0.000 0.000 0.490 8 T N -0.671 113.968 114.554 0.142 0.000 3.100 8 T HA 0.195 4.524 4.350 -0.035 0.000 0.253 8 T C 0.709 175.465 174.700 0.094 0.000 1.118 8 T CA -0.117 62.036 62.100 0.088 0.000 1.058 8 T CB -0.108 68.790 68.868 0.050 0.000 0.953 8 T HN 0.071 8.311 8.240 -0.000 0.000 0.515 9 S N 1.605 117.387 115.700 0.137 0.000 2.572 9 S HA 0.344 4.793 4.470 -0.035 0.000 0.279 9 S C 0.245 174.869 174.600 0.041 0.000 1.341 9 S CA -0.688 57.571 58.200 0.099 0.000 1.043 9 S CB 0.902 64.165 63.200 0.105 0.000 0.887 9 S HN 0.298 8.608 8.310 -0.000 0.000 0.516 10 V N 4.127 124.052 119.914 0.017 0.000 2.470 10 V HA 0.385 4.484 4.120 -0.035 0.000 0.276 10 V C 0.797 176.874 176.094 -0.029 0.000 1.040 10 V CA -0.125 62.172 62.300 -0.005 0.000 1.008 10 V CB 0.270 32.088 31.823 -0.009 0.000 0.990 10 V HN 1.082 9.272 8.190 -0.000 0.000 0.477 11 T N 1.203 115.734 114.554 -0.039 0.000 2.838 11 T HA 0.548 4.877 4.350 -0.035 0.000 0.292 11 T C -0.032 174.625 174.700 -0.071 0.000 1.113 11 T CA -0.747 61.310 62.100 -0.071 0.000 1.008 11 T CB 1.599 70.413 68.868 -0.090 0.000 1.259 11 T HN 0.432 8.672 8.240 -0.000 0.000 0.520 12 S N 1.036 116.680 115.700 -0.094 0.000 2.587 12 S HA 0.210 4.660 4.470 -0.035 0.000 0.260 12 S C 0.005 174.559 174.600 -0.076 0.000 1.353 12 S CA -0.493 57.655 58.200 -0.085 0.000 0.995 12 S CB -0.183 62.951 63.200 -0.110 0.000 0.912 12 S HN 0.753 9.063 8.310 -0.000 0.000 0.568 13 D N 1.928 122.294 120.400 -0.057 0.000 2.449 13 D HA 0.074 4.693 4.640 -0.035 0.000 0.236 13 D C 0.274 176.539 176.300 -0.059 0.000 1.149 13 D CA 0.249 54.223 54.000 -0.042 0.000 0.878 13 D CB 0.108 40.896 40.800 -0.021 0.000 1.198 13 D HN 0.295 8.665 8.370 -0.000 0.000 0.446 14 N N 0.701 119.373 118.700 -0.047 0.000 2.416 14 N HA 0.090 4.809 4.740 -0.035 0.000 0.246 14 N C -0.342 175.157 175.510 -0.018 0.000 1.260 14 N CA -0.144 52.869 53.050 -0.063 0.000 0.897 14 N CB 0.289 38.743 38.487 -0.056 0.000 1.110 14 N HN 0.199 8.579 8.380 -0.000 0.000 0.439 15 L N 0.295 121.509 121.223 -0.016 0.000 2.334 15 L HA 0.331 4.650 4.340 -0.035 0.000 0.275 15 L C 0.894 177.899 176.870 0.225 0.000 1.036 15 L CA -0.532 54.351 54.840 0.071 0.000 0.807 15 L CB 0.974 43.061 42.059 0.047 0.000 1.231 15 L HN 0.604 8.834 8.230 -0.000 0.000 0.438 16 S N 1.820 117.666 115.700 0.243 0.000 2.576 16 S HA 0.086 4.535 4.470 -0.035 0.000 0.272 16 S C 1.271 176.107 174.600 0.393 0.000 1.352 16 S CA 0.080 58.471 58.200 0.319 0.000 1.021 16 S CB 0.361 63.694 63.200 0.222 0.000 0.887 16 S HN 0.751 9.061 8.310 -0.000 0.000 0.542 17 R N 0.741 121.432 120.500 0.319 0.000 2.120 17 R HA -0.202 4.117 4.340 -0.035 0.000 0.234 17 R C 2.133 178.574 176.300 0.234 0.000 1.123 17 R CA 1.703 57.955 56.100 0.254 0.000 0.975 17 R CB -0.972 29.320 30.300 -0.014 0.000 0.866 17 R HN 0.924 9.194 8.270 -0.000 0.000 0.446 18 H N 0.773 119.914 119.070 0.118 0.000 2.321 18 H HA -0.098 4.437 4.556 -0.035 0.000 0.300 18 H C 0.813 176.214 175.328 0.122 0.000 1.087 18 H CA 1.999 58.104 56.048 0.095 0.000 1.319 18 H CB 0.057 29.856 29.762 0.062 0.000 1.379 18 H HN 0.308 8.588 8.280 -0.000 0.000 0.501 19 D N 0.255 120.769 120.400 0.189 0.000 2.183 19 D HA -0.105 4.515 4.640 -0.035 0.000 0.203 19 D C 2.312 178.698 176.300 0.143 0.000 0.969 19 D CA 0.575 54.654 54.000 0.131 0.000 0.842 19 D CB -0.235 40.667 40.800 0.171 0.000 0.957 19 D HN 0.329 8.699 8.370 -0.000 0.000 0.484 20 M N 0.272 119.998 119.600 0.209 0.000 2.086 20 M HA -0.060 4.399 4.480 -0.035 0.000 0.261 20 M C 1.845 178.311 176.300 0.277 0.000 1.067 20 M CA 1.250 56.722 55.300 0.287 0.000 1.116 20 M CB -0.348 32.464 32.600 0.353 0.000 1.348 20 M HN -0.069 8.221 8.290 -0.000 0.000 0.407 21 L N -0.498 120.820 121.223 0.159 0.000 2.083 21 L HA -0.173 4.146 4.340 -0.035 0.000 0.209 21 L C 2.525 179.401 176.870 0.010 0.000 1.083 21 L CA 1.166 56.046 54.840 0.067 0.000 0.752 21 L CB -1.112 40.954 42.059 0.012 0.000 0.899 21 L HN 0.432 8.662 8.230 -0.000 0.000 0.433 22 A N -0.501 122.298 122.820 -0.036 0.000 1.902 22 A HA -0.282 4.018 4.320 -0.035 0.000 0.217 22 A C 1.997 179.628 177.584 0.078 0.000 1.181 22 A CA 1.680 53.697 52.037 -0.034 0.000 0.623 22 A CB -1.073 17.882 19.000 -0.075 0.000 0.818 22 A HN 0.646 8.796 8.150 -0.000 0.000 0.443 23 W N 0.995 122.275 121.300 -0.033 0.000 2.335 23 W HA -0.194 4.443 4.660 -0.039 0.000 0.311 23 W C 1.770 178.315 176.519 0.043 0.000 1.213 23 W CA 1.813 59.145 57.345 -0.020 0.000 1.274 23 W CB -0.321 29.099 29.460 -0.067 0.000 1.148 23 W HN 0.264 8.444 8.180 -0.000 0.000 0.498 24 I N 1.084 121.564 120.570 -0.149 0.000 2.142 24 I HA -0.338 3.811 4.170 -0.035 0.000 0.240 24 I C 2.020 177.973 176.117 -0.273 0.000 1.078 24 I CA 1.727 62.829 61.300 -0.330 0.000 1.343 24 I CB -1.311 36.601 38.000 -0.146 0.000 1.046 24 I HN 0.084 8.294 8.210 -0.000 0.000 0.405 25 N N 0.944 119.554 118.700 -0.151 0.000 2.142 25 N HA -0.166 4.553 4.740 -0.035 0.000 0.186 25 N C 1.774 177.208 175.510 -0.127 0.000 1.023 25 N CA 1.271 54.241 53.050 -0.132 0.000 0.852 25 N CB -0.209 38.227 38.487 -0.085 0.000 0.998 25 N HN 0.460 8.840 8.380 -0.000 0.000 0.424 26 E N 0.122 120.266 120.200 -0.095 0.000 2.112 26 E HA 0.046 4.375 4.350 -0.035 0.000 0.190 26 E C 1.831 178.381 176.600 -0.083 0.000 0.979 26 E CA 0.724 57.089 56.400 -0.058 0.000 0.814 26 E CB 0.076 29.777 29.700 0.001 0.000 0.762 26 E HN 0.195 8.555 8.360 -0.000 0.000 0.460 27 S N 0.665 116.273 115.700 -0.153 0.000 2.383 27 S HA -0.012 4.437 4.470 -0.035 0.000 0.227 27 S C 1.715 176.179 174.600 -0.226 0.000 1.026 27 S CA 0.773 58.871 58.200 -0.169 0.000 0.981 27 S CB 0.106 63.146 63.200 -0.267 0.000 0.818 27 S HN 0.182 8.492 8.310 -0.000 0.000 0.472 28 L N 0.454 121.477 121.223 -0.333 0.000 2.766 28 L HA 0.284 4.603 4.340 -0.035 0.000 0.242 28 L C -0.017 176.720 176.870 -0.222 0.000 1.136 28 L CA 0.035 54.669 54.840 -0.343 0.000 0.933 28 L CB -0.086 41.642 42.059 -0.552 0.000 1.241 28 L HN 0.179 8.409 8.230 -0.000 0.000 0.522 29 Q N 1.154 120.853 119.800 -0.170 0.000 2.452 29 Q HA -0.178 4.141 4.340 -0.035 0.000 0.318 29 Q C -0.658 175.260 176.000 -0.137 0.000 1.386 29 Q CA 0.483 56.208 55.803 -0.130 0.000 0.872 29 Q CB -1.295 27.374 28.738 -0.116 0.000 1.151 29 Q HN 0.472 8.742 8.270 -0.000 0.000 0.417 30 L N -0.738 120.400 121.223 -0.143 0.000 2.299 30 L HA 0.554 4.873 4.340 -0.035 0.000 0.268 30 L C 0.678 177.492 176.870 -0.092 0.000 1.012 30 L CA -0.831 53.934 54.840 -0.125 0.000 0.816 30 L CB 1.055 43.023 42.059 -0.152 0.000 1.355 30 L HN 0.045 8.275 8.230 -0.000 0.000 0.457 31 N N 0.133 118.788 118.700 -0.075 0.000 2.622 31 N HA 0.319 5.038 4.740 -0.035 0.000 0.304 31 N C -1.054 174.429 175.510 -0.045 0.000 1.844 31 N CA -0.208 52.810 53.050 -0.054 0.000 0.886 31 N CB 0.242 38.705 38.487 -0.041 0.000 1.366 31 N HN 0.356 8.736 8.380 -0.000 0.000 0.491 32 L N 0.368 121.559 121.223 -0.054 0.000 2.485 32 L HA 0.120 4.439 4.340 -0.035 0.000 0.275 32 L C 1.479 178.339 176.870 -0.018 0.000 1.207 32 L CA 0.454 55.272 54.840 -0.038 0.000 0.855 32 L CB 0.679 42.712 42.059 -0.044 0.000 1.114 32 L HN 0.404 8.634 8.230 -0.000 0.000 0.485 33 T N -1.705 112.847 114.554 -0.004 0.000 2.985 33 T HA 0.216 4.545 4.350 -0.035 0.000 0.254 33 T C 0.443 175.157 174.700 0.024 0.000 1.021 33 T CA -0.172 61.933 62.100 0.008 0.000 0.957 33 T CB 0.340 69.213 68.868 0.007 0.000 1.047 33 T HN 0.479 8.719 8.240 -0.000 0.000 0.511 34 K N 0.371 120.791 120.400 0.033 0.000 2.501 34 K HA 0.517 4.816 4.320 -0.035 0.000 0.252 34 K C 0.268 176.931 176.600 0.105 0.000 0.934 34 K CA -0.901 55.425 56.287 0.065 0.000 0.797 34 K CB 2.024 34.559 32.500 0.058 0.000 1.270 34 K HN -0.221 8.029 8.250 -0.000 0.000 0.431 35 I N 1.968 122.652 120.570 0.190 0.000 2.335 35 I HA -0.235 3.914 4.170 -0.035 0.000 0.251 35 I C 1.278 177.498 176.117 0.171 0.000 1.129 35 I CA 1.716 63.149 61.300 0.222 0.000 1.402 35 I CB -0.466 37.732 38.000 0.330 0.000 1.069 35 I HN 0.745 8.955 8.210 -0.000 0.000 0.424 36 E N 0.576 120.893 120.200 0.195 0.000 2.209 36 E HA -0.238 4.091 4.350 -0.035 0.000 0.196 36 E C 2.044 178.671 176.600 0.046 0.000 0.993 36 E CA 0.850 57.329 56.400 0.132 0.000 0.819 36 E CB -0.254 29.530 29.700 0.141 0.000 0.745 36 E HN 0.549 8.909 8.360 -0.000 0.000 0.477 37 Q N -0.178 119.632 119.800 0.015 0.000 2.437 37 Q HA -0.032 4.287 4.340 -0.035 0.000 0.210 37 Q C 1.580 177.508 176.000 -0.121 0.000 0.972 37 Q CA 0.431 56.198 55.803 -0.060 0.000 0.903 37 Q CB 0.005 28.716 28.738 -0.046 0.000 0.967 37 Q HN 0.347 8.617 8.270 -0.000 0.000 0.486 38 L N 0.391 121.572 121.223 -0.071 0.000 2.549 38 L HA -0.139 4.180 4.340 -0.035 0.000 0.229 38 L C 2.419 179.270 176.870 -0.030 0.000 1.158 38 L CA 0.190 54.957 54.840 -0.121 0.000 0.842 38 L CB -0.614 41.421 42.059 -0.039 0.000 0.952 38 L HN 0.510 8.740 8.230 -0.000 0.000 0.452 39 C N -2.106 117.159 119.300 -0.059 0.000 2.409 39 C HA -0.109 4.330 4.460 -0.035 0.000 0.288 39 C C 3.010 177.850 174.990 -0.251 0.000 1.395 39 C CA 0.438 59.423 59.018 -0.054 0.000 1.792 39 C CB -1.483 26.180 27.740 -0.128 0.000 1.847 39 C HN 0.648 8.878 8.230 -0.000 0.000 0.534 40 S N 0.384 115.753 115.700 -0.551 0.000 2.489 40 S HA 0.314 4.763 4.470 -0.035 0.000 0.228 40 S C 1.881 176.256 174.600 -0.374 0.000 0.995 40 S CA 1.557 59.360 58.200 -0.662 0.000 0.934 40 S CB -0.850 62.047 63.200 -0.505 0.000 0.771 40 S HN 1.811 10.120 8.310 -0.000 0.000 0.522 41 G N 0.807 109.297 108.800 -0.516 0.000 2.234 41 G HA2 -0.322 3.617 3.960 -0.035 0.000 0.260 41 G HA3 -0.322 3.617 3.960 -0.035 0.000 0.260 41 G C 1.148 175.693 174.900 -0.592 0.000 0.987 41 G CA 0.469 44.948 45.100 -1.034 0.000 0.625 41 G HN 1.293 9.583 8.290 -0.000 0.000 0.532 42 A N 0.531 123.087 122.820 -0.440 0.000 1.898 42 A HA 0.475 4.774 4.320 -0.035 0.000 0.216 42 A C 2.852 180.282 177.584 -0.256 0.000 1.181 42 A CA 2.662 54.461 52.037 -0.398 0.000 0.620 42 A CB -0.881 17.889 19.000 -0.384 0.000 0.819 42 A HN 1.785 9.935 8.150 -0.000 0.000 0.442 43 A N -1.000 121.635 122.820 -0.307 0.000 1.908 43 A HA -0.099 4.200 4.320 -0.035 0.000 0.218 43 A C 2.064 179.502 177.584 -0.243 0.000 1.181 43 A CA 1.679 53.515 52.037 -0.335 0.000 0.627 43 A CB -0.860 17.880 19.000 -0.433 0.000 0.818 43 A HN 0.563 8.713 8.150 -0.000 0.000 0.445 44 Y N -0.349 119.844 120.300 -0.179 0.000 2.181 44 Y HA -0.249 4.280 4.550 -0.036 0.000 0.288 44 Y C 2.901 178.816 175.900 0.026 0.000 1.146 44 Y CA 0.650 58.621 58.100 -0.216 0.000 1.164 44 Y CB -1.422 36.804 38.460 -0.390 0.000 0.982 44 Y HN 0.379 8.659 8.280 -0.000 0.000 0.515 45 C N -0.575 118.761 119.300 0.060 0.000 2.413 45 C HA -0.248 4.191 4.460 -0.035 0.000 0.276 45 C C 2.794 177.888 174.990 0.173 0.000 1.248 45 C CA 1.460 60.530 59.018 0.087 0.000 1.742 45 C CB -1.128 26.566 27.740 -0.076 0.000 2.017 45 C HN 0.581 8.811 8.230 -0.000 0.000 0.481 46 Q N -0.670 119.198 119.800 0.114 0.000 2.119 46 Q HA -0.113 4.206 4.340 -0.035 0.000 0.201 46 Q C 1.912 177.943 176.000 0.051 0.000 0.972 46 Q CA 1.549 57.414 55.803 0.103 0.000 0.847 46 Q CB -0.220 28.526 28.738 0.012 0.000 0.903 46 Q HN 0.737 9.007 8.270 -0.000 0.000 0.433 47 F N -0.711 119.323 119.950 0.140 0.000 2.216 47 F HA -0.235 4.270 4.527 -0.037 0.000 0.300 47 F C 2.238 178.265 175.800 0.379 0.000 1.085 47 F CA 0.372 58.519 58.000 0.245 0.000 1.326 47 F CB 0.029 39.321 39.000 0.486 0.000 1.027 47 F HN 0.205 8.505 8.300 -0.000 0.000 0.497 48 M N -0.009 119.990 119.600 0.666 0.000 2.159 48 M HA -0.229 4.230 4.480 -0.035 0.000 0.263 48 M C 1.806 178.337 176.300 0.386 0.000 1.063 48 M CA 1.609 57.270 55.300 0.601 0.000 1.110 48 M CB -1.087 31.890 32.600 0.628 0.000 1.374 48 M HN 0.114 8.404 8.290 -0.000 0.000 0.411 49 D N -0.191 120.376 120.400 0.279 0.000 2.117 49 D HA -0.197 4.422 4.640 -0.035 0.000 0.197 49 D C 2.094 178.439 176.300 0.074 0.000 0.987 49 D CA 1.369 55.499 54.000 0.217 0.000 0.829 49 D CB -0.051 40.901 40.800 0.253 0.000 0.961 49 D HN 0.309 8.679 8.370 -0.000 0.000 0.460 50 M N -0.425 119.055 119.600 -0.200 0.000 2.117 50 M HA -0.117 4.342 4.480 -0.035 0.000 0.262 50 M C 1.861 178.079 176.300 -0.137 0.000 1.065 50 M CA 1.223 56.217 55.300 -0.510 0.000 1.114 50 M CB -0.028 32.160 32.600 -0.687 0.000 1.361 50 M HN 0.125 8.415 8.290 -0.000 0.000 0.408 51 L N -0.850 120.297 121.223 -0.125 0.000 2.027 51 L HA -0.079 4.240 4.340 -0.035 0.000 0.206 51 L C 0.233 176.686 176.870 -0.696 0.000 1.074 51 L CA 1.041 55.556 54.840 -0.542 0.000 0.745 51 L CB -0.216 41.296 42.059 -0.912 0.000 0.898 51 L HN 0.230 8.460 8.230 -0.000 0.000 0.433 52 F N -0.852 119.168 119.950 0.116 0.000 2.660 52 F HA 0.345 4.851 4.527 -0.034 0.000 0.352 52 F C -2.362 173.518 175.800 0.134 0.000 1.257 52 F CA -2.186 55.881 58.000 0.111 0.000 1.200 52 F CB 0.361 39.437 39.000 0.127 0.000 1.473 52 F HN -0.268 8.032 8.300 -0.000 0.000 0.561 53 P HA 0.133 4.553 4.420 -0.000 0.000 0.261 53 P C 0.939 178.361 177.300 0.204 0.000 1.183 53 P CA 1.187 64.420 63.100 0.221 0.000 0.761 53 P CB 0.770 32.588 31.700 0.196 0.000 0.785 54 G N 2.522 111.438 108.800 0.194 0.000 2.176 54 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.232 54 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.232 54 G C 1.097 176.096 174.900 0.166 0.000 0.986 54 G CA 0.428 45.623 45.100 0.159 0.000 0.643 54 G HN 0.566 8.856 8.290 -0.000 0.000 0.522 55 S N -0.904 114.927 115.700 0.218 0.000 2.470 55 S HA 0.469 4.918 4.470 -0.035 0.000 0.225 55 S C 0.854 175.572 174.600 0.197 0.000 1.006 55 S CA 0.567 58.896 58.200 0.215 0.000 0.934 55 S CB 0.511 63.892 63.200 0.301 0.000 0.778 55 S HN 0.362 8.672 8.310 -0.000 0.000 0.517 56 I N 1.642 122.329 120.570 0.195 0.000 2.530 56 I HA 0.520 4.670 4.170 -0.035 0.000 0.297 56 I C 0.106 176.300 176.117 0.128 0.000 1.011 56 I CA -1.425 59.974 61.300 0.165 0.000 1.107 56 I CB 1.327 39.442 38.000 0.193 0.000 1.285 56 I HN 0.177 8.387 8.210 -0.000 0.000 0.436 57 A N 6.704 129.579 122.820 0.092 0.000 2.990 57 A HA 0.248 4.547 4.320 -0.035 0.000 0.282 57 A C 1.386 179.012 177.584 0.071 0.000 1.688 57 A CA -0.136 51.946 52.037 0.074 0.000 1.391 57 A CB -0.553 18.478 19.000 0.051 0.000 1.112 57 A HN 0.843 8.993 8.150 -0.000 0.000 0.588 58 L N 0.301 121.589 121.223 0.108 0.000 2.081 58 L HA -0.217 4.103 4.340 -0.035 0.000 0.212 58 L C 2.603 179.557 176.870 0.139 0.000 1.080 58 L CA 1.983 56.912 54.840 0.148 0.000 0.754 58 L CB -0.116 42.057 42.059 0.190 0.000 0.893 58 L HN 0.736 8.966 8.230 -0.000 0.000 0.433 59 K N -0.007 120.455 120.400 0.104 0.000 2.280 59 K HA -0.163 4.136 4.320 -0.035 0.000 0.202 59 K C 1.776 178.411 176.600 0.057 0.000 1.047 59 K CA 1.190 57.530 56.287 0.090 0.000 0.942 59 K CB 0.146 32.685 32.500 0.065 0.000 0.739 59 K HN 0.003 8.253 8.250 -0.000 0.000 0.457 60 K N 0.102 120.518 120.400 0.026 0.000 2.393 60 K HA 0.136 4.435 4.320 -0.035 0.000 0.193 60 K C -0.252 176.308 176.600 -0.066 0.000 1.026 60 K CA 0.073 56.356 56.287 -0.007 0.000 1.064 60 K CB 0.290 32.789 32.500 -0.002 0.000 0.833 60 K HN -0.035 8.215 8.250 -0.000 0.000 0.521 61 V N 2.819 122.656 119.914 -0.128 0.000 2.572 61 V HA 0.011 4.111 4.120 -0.035 0.000 0.291 61 V C 0.531 176.385 176.094 -0.400 0.000 1.039 61 V CA -0.034 62.052 62.300 -0.357 0.000 1.055 61 V CB 0.483 31.916 31.823 -0.649 0.000 0.969 61 V HN 0.061 8.251 8.190 -0.000 0.000 0.482 62 K N 4.848 125.040 120.400 -0.347 0.000 2.250 62 K HA 0.293 4.592 4.320 -0.035 0.000 0.280 62 K C 0.075 176.509 176.600 -0.277 0.000 1.098 62 K CA -0.111 56.050 56.287 -0.210 0.000 0.916 62 K CB 0.404 32.836 32.500 -0.113 0.000 1.209 62 K HN 0.519 8.769 8.250 -0.000 0.000 0.461 63 F N 1.203 121.129 119.950 -0.040 0.000 2.502 63 F HA -0.055 4.450 4.527 -0.036 0.000 0.298 63 F C 1.305 177.077 175.800 -0.046 0.000 1.111 63 F CA 0.811 58.776 58.000 -0.059 0.000 1.445 63 F CB 0.276 39.238 39.000 -0.063 0.000 1.081 63 F HN 0.447 8.747 8.300 -0.000 0.000 0.558 64 Q N -0.009 119.856 119.800 0.109 0.000 2.182 64 Q HA 0.404 4.723 4.340 -0.035 0.000 0.270 64 Q C 0.105 176.138 176.000 0.054 0.000 0.861 64 Q CA -0.310 55.536 55.803 0.073 0.000 1.098 64 Q CB 0.701 29.476 28.738 0.063 0.000 1.188 64 Q HN 0.170 8.440 8.270 -0.000 0.000 0.464 65 A N 0.861 123.717 122.820 0.059 0.000 2.540 65 A HA 0.088 4.387 4.320 -0.035 0.000 0.239 65 A C 0.690 178.396 177.584 0.204 0.000 1.061 65 A CA 0.474 52.568 52.037 0.095 0.000 0.758 65 A CB 0.364 19.470 19.000 0.176 0.000 0.991 65 A HN 0.223 8.373 8.150 -0.000 0.000 0.502 66 K N 1.276 121.713 120.400 0.061 0.000 2.521 66 K HA 0.263 4.562 4.320 -0.035 0.000 0.213 66 K C -0.607 175.890 176.600 -0.171 0.000 1.223 66 K CA 0.273 56.597 56.287 0.062 0.000 1.013 66 K CB 0.418 32.932 32.500 0.024 0.000 1.017 66 K HN 0.685 8.935 8.250 -0.000 0.000 0.591 67 L N 1.193 122.127 121.223 -0.482 0.000 2.346 67 L HA 0.339 4.658 4.340 -0.035 0.000 0.276 67 L C 1.597 177.852 176.870 -1.025 0.000 1.006 67 L CA -0.454 54.037 54.840 -0.581 0.000 0.817 67 L CB 2.214 44.031 42.059 -0.403 0.000 1.272 67 L HN 0.018 8.248 8.230 -0.000 0.000 0.421 68 E N 1.877 121.656 120.200 -0.702 0.000 2.160 68 E HA -0.258 4.071 4.350 -0.035 0.000 0.195 68 E C 1.667 178.083 176.600 -0.307 0.000 0.991 68 E CA 1.661 57.731 56.400 -0.549 0.000 0.810 68 E CB 0.122 29.744 29.700 -0.129 0.000 0.742 68 E HN 0.799 9.159 8.360 -0.000 0.000 0.466 69 H N -0.653 118.286 119.070 -0.218 0.000 2.462 69 H HA -0.001 4.534 4.556 -0.035 0.000 0.292 69 H C 1.395 176.671 175.328 -0.087 0.000 1.049 69 H CA 1.157 57.141 56.048 -0.107 0.000 1.334 69 H CB -0.086 29.627 29.762 -0.082 0.000 1.404 69 H HN 0.255 8.535 8.280 -0.000 0.000 0.544 70 E N 0.553 120.352 120.200 -0.669 0.000 2.072 70 E HA -0.123 4.206 4.350 -0.035 0.000 0.191 70 E C 1.829 178.396 176.600 -0.055 0.000 0.985 70 E CA 0.927 57.106 56.400 -0.368 0.000 0.801 70 E CB -0.103 29.354 29.700 -0.405 0.000 0.750 70 E HN 0.429 8.789 8.360 -0.000 0.000 0.452 71 Y N 0.628 120.880 120.300 -0.079 0.000 2.165 71 Y HA -0.205 4.325 4.550 -0.034 0.000 0.286 71 Y C 2.186 178.169 175.900 0.139 0.000 1.155 71 Y CA 0.363 58.481 58.100 0.029 0.000 1.164 71 Y CB -0.619 37.898 38.460 0.094 0.000 0.978 71 Y HN 0.096 8.376 8.280 -0.000 0.000 0.513 72 I N 0.044 120.756 120.570 0.236 0.000 2.286 72 I HA -0.293 3.856 4.170 -0.035 0.000 0.248 72 I C 2.154 178.354 176.117 0.139 0.000 1.115 72 I CA 1.345 62.758 61.300 0.189 0.000 1.392 72 I CB -1.008 37.052 38.000 0.100 0.000 1.065 72 I HN 0.349 8.559 8.210 -0.000 0.000 0.418 73 Q N 0.538 120.384 119.800 0.077 0.000 2.096 73 Q HA -0.209 4.111 4.340 -0.035 0.000 0.204 73 Q C 2.022 178.024 176.000 0.004 0.000 0.982 73 Q CA 1.457 57.282 55.803 0.036 0.000 0.850 73 Q CB -0.139 28.605 28.738 0.010 0.000 0.901 73 Q HN 0.509 8.779 8.270 -0.000 0.000 0.422 74 N N 0.181 118.862 118.700 -0.031 0.000 2.120 74 N HA -0.131 4.588 4.740 -0.035 0.000 0.188 74 N C 1.430 176.836 175.510 -0.175 0.000 1.024 74 N CA 1.144 54.102 53.050 -0.154 0.000 0.852 74 N CB -0.351 37.977 38.487 -0.266 0.000 1.003 74 N HN 0.169 8.549 8.380 -0.000 0.000 0.424 75 F N 1.483 121.399 119.950 -0.058 0.000 2.293 75 F HA -0.001 4.505 4.527 -0.035 0.000 0.300 75 F C 2.134 177.872 175.800 -0.104 0.000 1.086 75 F CA 0.884 58.824 58.000 -0.100 0.000 1.375 75 F CB 0.017 38.946 39.000 -0.119 0.000 1.045 75 F HN -0.013 8.287 8.300 -0.000 0.000 0.516 76 K N -0.340 120.116 120.400 0.094 0.000 2.103 76 K HA -0.121 4.178 4.320 -0.035 0.000 0.204 76 K C 1.891 178.499 176.600 0.013 0.000 1.052 76 K CA 0.838 57.150 56.287 0.042 0.000 0.945 76 K CB -0.139 32.382 32.500 0.035 0.000 0.722 76 K HN 0.097 8.347 8.250 -0.000 0.000 0.443 77 I N 1.224 121.789 120.570 -0.008 0.000 2.163 77 I HA -0.245 3.904 4.170 -0.035 0.000 0.243 77 I C 2.236 178.346 176.117 -0.011 0.000 1.085 77 I CA 1.093 62.386 61.300 -0.012 0.000 1.347 77 I CB -1.020 36.955 38.000 -0.042 0.000 1.044 77 I HN 0.133 8.343 8.210 -0.000 0.000 0.408 78 L N 0.674 121.858 121.223 -0.066 0.000 2.046 78 L HA -0.216 4.103 4.340 -0.035 0.000 0.208 78 L C 2.534 179.294 176.870 -0.183 0.000 1.077 78 L CA 1.797 56.565 54.840 -0.119 0.000 0.747 78 L CB -0.736 41.191 42.059 -0.219 0.000 0.896 78 L HN 0.294 8.524 8.230 -0.000 0.000 0.432 79 Q N -0.791 118.932 119.800 -0.127 0.000 2.124 79 Q HA -0.182 4.137 4.340 -0.035 0.000 0.202 79 Q C 2.248 178.281 176.000 0.055 0.000 0.977 79 Q CA 1.566 57.327 55.803 -0.070 0.000 0.850 79 Q CB -0.383 28.341 28.738 -0.023 0.000 0.901 79 Q HN 0.701 8.971 8.270 -0.000 0.000 0.429 80 A N 0.881 123.734 122.820 0.055 0.000 1.933 80 A HA -0.104 4.195 4.320 -0.035 0.000 0.218 80 A C 2.268 179.932 177.584 0.134 0.000 1.175 80 A CA 1.577 53.665 52.037 0.084 0.000 0.628 80 A CB -1.094 17.944 19.000 0.063 0.000 0.814 80 A HN 0.479 8.629 8.150 -0.000 0.000 0.444 81 G N -1.256 107.643 108.800 0.165 0.000 2.421 81 G HA2 -0.190 3.749 3.960 -0.035 0.000 0.216 81 G HA3 -0.190 3.749 3.960 -0.035 0.000 0.216 81 G C 1.506 176.634 174.900 0.380 0.000 1.171 81 G CA 0.944 46.200 45.100 0.259 0.000 0.775 81 G HN 0.512 8.802 8.290 -0.000 0.000 0.543 82 F N 0.897 120.930 119.950 0.139 0.000 2.126 82 F HA -0.071 4.435 4.527 -0.034 0.000 0.299 82 F C 2.791 178.625 175.800 0.057 0.000 1.096 82 F CA 1.324 59.387 58.000 0.105 0.000 1.255 82 F CB 0.041 39.096 39.000 0.091 0.000 0.997 82 F HN 0.118 8.418 8.300 -0.000 0.000 0.479 83 K N 0.919 121.469 120.400 0.251 0.000 2.026 83 K HA -0.233 4.067 4.320 -0.035 0.000 0.208 83 K C 2.240 178.894 176.600 0.088 0.000 1.048 83 K CA 1.333 57.700 56.287 0.134 0.000 0.929 83 K CB -0.214 32.348 32.500 0.102 0.000 0.713 83 K HN 0.074 8.324 8.250 -0.000 0.000 0.439 84 R N -0.186 120.371 120.500 0.094 0.000 2.091 84 R HA -0.083 4.236 4.340 -0.035 0.000 0.238 84 R C 1.559 177.860 176.300 0.001 0.000 1.136 84 R CA 1.595 57.727 56.100 0.054 0.000 0.959 84 R CB 0.019 30.362 30.300 0.072 0.000 0.856 84 R HN 0.212 8.482 8.270 -0.000 0.000 0.437 85 M N -0.323 119.266 119.600 -0.018 0.000 2.494 85 M HA 0.210 4.669 4.480 -0.035 0.000 0.232 85 M C 0.796 177.025 176.300 -0.118 0.000 1.137 85 M CA 0.704 55.904 55.300 -0.166 0.000 1.012 85 M CB 0.298 32.687 32.600 -0.353 0.000 1.567 85 M HN 0.446 8.736 8.290 -0.000 0.000 0.486 86 G N 1.373 110.152 108.800 -0.034 0.000 2.221 86 G HA2 -0.190 3.749 3.960 -0.035 0.000 0.265 86 G HA3 -0.190 3.749 3.960 -0.035 0.000 0.265 86 G C 0.001 174.887 174.900 -0.023 0.000 1.041 86 G CA -0.006 45.084 45.100 -0.017 0.000 0.807 86 G HN 0.355 8.645 8.290 -0.000 0.000 0.502 87 V N 1.713 121.591 119.914 -0.060 0.000 2.455 87 V HA 0.362 4.462 4.120 -0.035 0.000 0.273 87 V C 0.561 176.582 176.094 -0.121 0.000 1.045 87 V CA 0.137 62.323 62.300 -0.189 0.000 0.976 87 V CB 1.524 32.953 31.823 -0.658 0.000 0.993 87 V HN 0.536 8.726 8.190 -0.000 0.000 0.475 88 D N 4.714 125.063 120.400 -0.085 0.000 2.638 88 D HA 0.275 4.894 4.640 -0.035 0.000 0.245 88 D C -0.340 175.904 176.300 -0.094 0.000 1.176 88 D CA -0.661 53.327 54.000 -0.020 0.000 0.996 88 D CB 0.825 41.672 40.800 0.078 0.000 1.012 88 D HN 0.423 8.793 8.370 -0.000 0.000 0.515 89 K N 2.105 122.424 120.400 -0.134 0.000 2.482 89 K HA 0.388 4.687 4.320 -0.035 0.000 0.251 89 K C -1.272 175.287 176.600 -0.068 0.000 0.936 89 K CA -0.756 55.374 56.287 -0.261 0.000 0.791 89 K CB 1.139 33.240 32.500 -0.665 0.000 1.213 89 K HN 0.073 8.323 8.250 -0.000 0.000 0.428 90 I N 5.509 126.016 120.570 -0.105 0.000 2.342 90 I HA 0.250 4.399 4.170 -0.035 0.000 0.291 90 I C -0.081 175.986 176.117 -0.082 0.000 1.010 90 I CA -0.867 60.400 61.300 -0.055 0.000 1.308 90 I CB 0.693 38.656 38.000 -0.061 0.000 1.400 90 I HN 0.549 8.759 8.210 -0.000 0.000 0.488 91 I N 9.251 129.769 120.570 -0.088 0.000 2.352 91 I HA 0.205 4.354 4.170 -0.035 0.000 0.290 91 I C -1.745 174.173 176.117 -0.332 0.000 1.036 91 I CA -2.933 58.215 61.300 -0.254 0.000 1.336 91 I CB 0.279 38.078 38.000 -0.335 0.000 1.407 91 I HN 0.283 8.493 8.210 -0.000 0.000 0.497 92 P HA 0.142 4.562 4.420 -0.000 0.000 0.225 92 P C 1.099 178.143 177.300 -0.426 0.000 1.813 92 P CA -0.100 62.815 63.100 -0.310 0.000 1.013 92 P CB 0.416 31.982 31.700 -0.224 0.000 1.961 93 V N 1.746 121.379 119.914 -0.469 0.000 2.287 93 V HA -0.279 3.820 4.120 -0.035 0.000 0.248 93 V C 2.434 178.284 176.094 -0.407 0.000 1.053 93 V CA 2.571 64.497 62.300 -0.623 0.000 1.027 93 V CB -0.925 30.640 31.823 -0.430 0.000 0.646 93 V HN 0.384 8.574 8.190 -0.000 0.000 0.447 94 D N 0.392 120.647 120.400 -0.240 0.000 2.182 94 D HA -0.248 4.371 4.640 -0.035 0.000 0.201 94 D C 1.909 178.130 176.300 -0.132 0.000 0.986 94 D CA 1.531 55.444 54.000 -0.145 0.000 0.847 94 D CB -0.330 40.410 40.800 -0.099 0.000 0.942 94 D HN 0.417 8.787 8.370 -0.000 0.000 0.467 95 K N 0.059 120.360 120.400 -0.165 0.000 2.044 95 K HA 0.123 4.422 4.320 -0.035 0.000 0.204 95 K C 2.495 179.016 176.600 -0.131 0.000 1.049 95 K CA 0.482 56.697 56.287 -0.120 0.000 0.945 95 K CB -0.080 32.356 32.500 -0.106 0.000 0.724 95 K HN 0.104 8.354 8.250 -0.000 0.000 0.440 96 L N 1.138 122.215 121.223 -0.243 0.000 2.083 96 L HA -0.162 4.157 4.340 -0.035 0.000 0.209 96 L C 2.287 179.099 176.870 -0.097 0.000 1.083 96 L CA 1.005 55.714 54.840 -0.218 0.000 0.752 96 L CB -0.748 41.010 42.059 -0.502 0.000 0.899 96 L HN 0.116 8.346 8.230 -0.000 0.000 0.433 97 V N -3.749 116.104 119.914 -0.101 0.000 3.305 97 V HA -0.083 4.016 4.120 -0.035 0.000 0.269 97 V C 2.027 178.216 176.094 0.158 0.000 1.157 97 V CA 0.999 63.369 62.300 0.117 0.000 1.157 97 V CB -0.721 31.210 31.823 0.179 0.000 0.772 97 V HN 0.328 8.518 8.190 -0.000 0.000 0.498 98 K N 1.374 121.813 120.400 0.065 0.000 2.459 98 K HA 0.230 4.529 4.320 -0.035 0.000 0.193 98 K C 1.668 178.321 176.600 0.088 0.000 1.030 98 K CA 0.773 57.105 56.287 0.075 0.000 1.026 98 K CB -0.237 32.285 32.500 0.036 0.000 0.809 98 K HN 0.897 9.147 8.250 -0.000 0.000 0.504 99 G N 2.221 111.069 108.800 0.079 0.000 2.143 99 G HA2 -0.308 3.631 3.960 -0.035 0.000 0.248 99 G HA3 -0.308 3.631 3.960 -0.035 0.000 0.248 99 G C -0.397 174.559 174.900 0.092 0.000 0.991 99 G CA 0.232 45.380 45.100 0.080 0.000 0.689 99 G HN 0.326 8.616 8.290 -0.000 0.000 0.522 100 K N -0.685 119.765 120.400 0.084 0.000 2.249 100 K HA 0.526 4.825 4.320 -0.035 0.000 0.280 100 K C 0.983 177.670 176.600 0.145 0.000 1.033 100 K CA -0.638 55.715 56.287 0.109 0.000 0.946 100 K CB 0.848 33.396 32.500 0.081 0.000 1.005 100 K HN 0.108 8.358 8.250 -0.000 0.000 0.469 101 F N 2.281 122.267 119.950 0.061 0.000 2.075 101 F HA -0.267 4.239 4.527 -0.035 0.000 0.297 101 F C 2.411 178.294 175.800 0.139 0.000 1.113 101 F CA 1.627 59.671 58.000 0.073 0.000 1.218 101 F CB 0.133 39.142 39.000 0.016 0.000 0.984 101 F HN 0.605 8.905 8.300 -0.000 0.000 0.472 102 Q N 0.665 120.517 119.800 0.086 0.000 2.084 102 Q HA -0.212 4.107 4.340 -0.035 0.000 0.202 102 Q C 1.838 177.836 176.000 -0.005 0.000 0.978 102 Q CA 2.227 58.045 55.803 0.025 0.000 0.844 102 Q CB -0.377 28.450 28.738 0.149 0.000 0.898 102 Q HN 0.450 8.720 8.270 -0.000 0.000 0.426 103 D N -0.519 119.893 120.400 0.020 0.000 2.097 103 D HA -0.132 4.487 4.640 -0.035 0.000 0.197 103 D C 1.443 177.777 176.300 0.057 0.000 0.984 103 D CA 0.912 54.930 54.000 0.029 0.000 0.826 103 D CB -0.241 40.563 40.800 0.008 0.000 0.973 103 D HN 0.343 8.713 8.370 -0.000 0.000 0.460 104 N N 0.188 118.911 118.700 0.039 0.000 2.188 104 N HA -0.103 4.616 4.740 -0.035 0.000 0.184 104 N C 1.810 177.423 175.510 0.171 0.000 1.018 104 N CA 0.304 53.431 53.050 0.129 0.000 0.858 104 N CB -0.249 38.302 38.487 0.107 0.000 0.989 104 N HN 0.206 8.586 8.380 -0.000 0.000 0.426 105 F N 2.064 121.850 119.950 -0.273 0.000 2.146 105 F HA -0.142 4.364 4.527 -0.034 0.000 0.298 105 F C 2.629 178.400 175.800 -0.049 0.000 1.096 105 F CA 1.000 58.822 58.000 -0.297 0.000 1.275 105 F CB 0.159 38.677 39.000 -0.803 0.000 1.008 105 F HN 0.051 8.351 8.300 -0.000 0.000 0.480 106 E N -0.126 120.081 120.200 0.011 0.000 2.058 106 E HA -0.306 4.023 4.350 -0.035 0.000 0.194 106 E C 2.121 178.784 176.600 0.104 0.000 0.997 106 E CA 1.650 58.053 56.400 0.003 0.000 0.801 106 E CB -0.440 29.295 29.700 0.057 0.000 0.746 106 E HN 0.476 8.836 8.360 -0.000 0.000 0.450 107 F N 0.418 120.407 119.950 0.065 0.000 2.186 107 F HA -0.128 4.379 4.527 -0.033 0.000 0.299 107 F C 2.122 178.098 175.800 0.293 0.000 1.090 107 F CA 1.152 59.246 58.000 0.157 0.000 1.307 107 F CB -0.293 38.757 39.000 0.084 0.000 1.019 107 F HN -0.040 8.260 8.300 -0.000 0.000 0.489 108 V N 0.493 120.593 119.914 0.310 0.000 2.515 108 V HA -0.214 3.885 4.120 -0.035 0.000 0.250 108 V C 2.244 178.403 176.094 0.109 0.000 1.058 108 V CA 1.732 64.234 62.300 0.336 0.000 1.064 108 V CB -0.345 31.748 31.823 0.452 0.000 0.675 108 V HN 0.371 8.561 8.190 -0.000 0.000 0.461 109 Q N -1.090 118.666 119.800 -0.072 0.000 2.096 109 Q HA -0.275 4.044 4.340 -0.035 0.000 0.204 109 Q C 1.871 177.810 176.000 -0.102 0.000 0.982 109 Q CA 2.486 58.187 55.803 -0.170 0.000 0.850 109 Q CB -0.528 28.042 28.738 -0.281 0.000 0.901 109 Q HN 0.908 9.178 8.270 -0.000 0.000 0.422 110 W N 0.653 121.833 121.300 -0.200 0.000 2.355 110 W HA -0.238 4.404 4.660 -0.030 0.000 0.309 110 W C 2.043 178.449 176.519 -0.187 0.000 1.206 110 W CA 1.462 58.682 57.345 -0.208 0.000 1.284 110 W CB -0.706 28.607 29.460 -0.245 0.000 1.145 110 W HN 0.110 8.290 8.180 -0.000 0.000 0.502 111 F N 2.148 121.827 119.950 -0.452 0.000 2.171 111 F HA -0.199 4.309 4.527 -0.033 0.000 0.300 111 F C 2.422 177.994 175.800 -0.379 0.000 1.090 111 F CA 2.489 60.135 58.000 -0.591 0.000 1.293 111 F CB -0.636 38.240 39.000 -0.206 0.000 1.013 111 F HN -0.133 8.167 8.300 -0.000 0.000 0.486 112 K N 1.024 121.293 120.400 -0.218 0.000 2.097 112 K HA -0.181 4.118 4.320 -0.035 0.000 0.206 112 K C 1.854 178.131 176.600 -0.539 0.000 1.049 112 K CA 1.781 57.732 56.287 -0.560 0.000 0.933 112 K CB -0.335 31.762 32.500 -0.670 0.000 0.717 112 K HN 0.252 8.502 8.250 -0.000 0.000 0.442 113 K N -0.691 119.409 120.400 -0.501 0.000 2.057 113 K HA -0.115 4.184 4.320 -0.035 0.000 0.207 113 K C 2.067 178.349 176.600 -0.530 0.000 1.049 113 K CA 1.580 57.595 56.287 -0.453 0.000 0.931 113 K CB -0.378 31.893 32.500 -0.381 0.000 0.714 113 K HN 0.186 8.436 8.250 -0.000 0.000 0.440 114 F N 0.994 120.352 119.950 -0.987 0.000 2.095 114 F HA -0.257 4.253 4.527 -0.028 0.000 0.298 114 F C 2.028 177.431 175.800 -0.662 0.000 1.104 114 F CA 1.319 58.744 58.000 -0.959 0.000 1.232 114 F CB -0.285 37.766 39.000 -1.582 0.000 0.987 114 F HN -0.029 8.271 8.300 -0.000 0.000 0.475 115 F N 1.547 120.968 119.950 -0.882 0.000 2.069 115 F HA -0.245 4.264 4.527 -0.030 0.000 0.298 115 F C 2.196 177.673 175.800 -0.538 0.000 1.113 115 F CA 2.235 59.802 58.000 -0.722 0.000 1.214 115 F CB -0.735 37.939 39.000 -0.544 0.000 0.978 115 F HN -0.064 8.236 8.300 -0.000 0.000 0.474 116 D N 0.425 120.630 120.400 -0.325 0.000 2.178 116 D HA -0.142 4.477 4.640 -0.035 0.000 0.201 116 D C 2.253 178.351 176.300 -0.338 0.000 0.980 116 D CA 1.334 55.170 54.000 -0.272 0.000 0.842 116 D CB -0.573 40.088 40.800 -0.232 0.000 0.948 116 D HN 0.406 8.776 8.370 -0.000 0.000 0.472 117 A N 0.062 122.636 122.820 -0.411 0.000 2.066 117 A HA -0.090 4.209 4.320 -0.035 0.000 0.218 117 A C 1.723 179.066 177.584 -0.401 0.000 1.157 117 A CA 1.170 52.992 52.037 -0.358 0.000 0.670 117 A CB -0.256 18.542 19.000 -0.337 0.000 0.804 117 A HN 0.185 8.335 8.150 -0.000 0.000 0.453 118 N N -3.017 115.336 118.700 -0.579 0.000 2.257 118 N HA 0.169 4.888 4.740 -0.035 0.000 0.200 118 N C 0.023 175.200 175.510 -0.555 0.000 1.163 118 N CA -0.303 52.413 53.050 -0.557 0.000 0.891 118 N CB 0.195 38.222 38.487 -0.767 0.000 1.067 118 N HN 0.566 8.946 8.380 -0.000 0.000 0.497 119 Y N 2.061 121.876 120.300 -0.809 0.000 2.442 119 Y HA -0.002 4.541 4.550 -0.011 0.000 0.330 119 Y C 0.499 176.148 175.900 -0.418 0.000 1.129 119 Y CA -0.293 57.344 58.100 -0.772 0.000 1.365 119 Y CB 0.701 38.540 38.460 -1.035 0.000 1.233 119 Y HN 0.186 8.466 8.280 -0.000 0.000 0.529 120 D N 2.598 122.509 120.400 -0.815 0.000 2.369 120 D HA 0.139 4.758 4.640 -0.035 0.000 0.211 120 D C 1.386 177.225 176.300 -0.769 0.000 1.077 120 D CA 0.509 54.140 54.000 -0.616 0.000 0.842 120 D CB 0.359 40.955 40.800 -0.339 0.000 0.947 120 D HN 0.909 9.279 8.370 -0.000 0.000 0.509 121 G N 1.373 109.215 108.800 -1.596 0.000 2.176 121 G HA2 -0.333 3.606 3.960 -0.035 0.000 0.253 121 G HA3 -0.333 3.606 3.960 -0.035 0.000 0.253 121 G C 0.203 174.912 174.900 -0.319 0.000 0.979 121 G CA 0.197 44.757 45.100 -0.900 0.000 0.641 121 G HN 0.739 9.029 8.290 -0.000 0.000 0.530 122 K N 0.790 121.050 120.400 -0.234 0.000 2.469 122 K HA 0.330 4.629 4.320 -0.035 0.000 0.274 122 K C -0.445 176.284 176.600 0.214 0.000 0.983 122 K CA -0.131 56.181 56.287 0.043 0.000 0.974 122 K CB 0.765 33.313 32.500 0.080 0.000 0.913 122 K HN 0.025 8.275 8.250 -0.000 0.000 0.493 123 D N 1.264 121.761 120.400 0.162 0.000 2.423 123 D HA 0.047 4.666 4.640 -0.035 0.000 0.238 123 D C -1.078 175.381 176.300 0.265 0.000 1.142 123 D CA 0.527 54.639 54.000 0.187 0.000 0.884 123 D CB 0.317 41.179 40.800 0.104 0.000 1.199 123 D HN 0.513 8.883 8.370 -0.000 0.000 0.438 124 Y N 0.979 121.335 120.300 0.092 0.000 2.470 124 Y HA 0.191 4.718 4.550 -0.038 0.000 0.341 124 Y C -1.433 174.477 175.900 0.017 0.000 1.021 124 Y CA -0.969 57.170 58.100 0.065 0.000 1.025 124 Y CB 1.784 40.301 38.460 0.095 0.000 1.266 124 Y HN 0.122 8.402 8.280 -0.000 0.000 0.448 125 D N 7.839 127.869 120.400 -0.617 0.000 2.460 125 D HA 0.326 4.945 4.640 -0.035 0.000 0.232 125 D C -2.112 173.827 176.300 -0.602 0.000 1.079 125 D CA -2.424 51.322 54.000 -0.424 0.000 0.864 125 D CB 2.024 42.665 40.800 -0.266 0.000 1.048 125 D HN 0.365 8.735 8.370 -0.000 0.000 0.523 126 P HA -0.078 4.342 4.420 -0.000 0.000 0.222 126 P C 1.418 178.566 177.300 -0.253 0.000 1.153 126 P CA 0.248 63.220 63.100 -0.214 0.000 0.798 126 P CB 0.783 32.457 31.700 -0.042 0.000 0.796 127 V N 1.134 120.910 119.914 -0.230 0.000 2.346 127 V HA -0.113 3.986 4.120 -0.035 0.000 0.244 127 V C 2.866 178.830 176.094 -0.216 0.000 1.037 127 V CA 2.043 64.213 62.300 -0.217 0.000 1.029 127 V CB -1.757 29.969 31.823 -0.162 0.000 0.663 127 V HN 0.068 8.258 8.190 -0.000 0.000 0.454 128 A N 0.107 122.800 122.820 -0.211 0.000 2.019 128 A HA -0.035 4.264 4.320 -0.035 0.000 0.219 128 A C 2.271 179.740 177.584 -0.192 0.000 1.164 128 A CA 1.847 53.776 52.037 -0.181 0.000 0.644 128 A CB -0.557 18.344 19.000 -0.165 0.000 0.805 128 A HN 0.575 8.725 8.150 -0.000 0.000 0.449 129 A N -0.744 121.923 122.820 -0.256 0.000 2.123 129 A HA 0.045 4.345 4.320 -0.035 0.000 0.214 129 A C 2.020 179.515 177.584 -0.150 0.000 1.152 129 A CA 0.675 52.600 52.037 -0.186 0.000 0.728 129 A CB -0.236 18.637 19.000 -0.212 0.000 0.814 129 A HN 0.487 8.637 8.150 -0.000 0.000 0.464 130 R N -0.360 119.972 120.500 -0.280 0.000 2.317 130 R HA 0.093 4.412 4.340 -0.035 0.000 0.208 130 R C -0.310 175.855 176.300 -0.225 0.000 0.914 130 R CA 0.104 55.940 56.100 -0.440 0.000 1.060 130 R CB 0.008 29.835 30.300 -0.788 0.000 1.015 130 R HN 0.575 8.845 8.270 -0.000 0.000 0.498 131 Q N 0.000 119.712 119.800 -0.147 0.000 2.315 131 Q HA 0.000 4.319 4.340 -0.035 0.000 0.214 131 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 131 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 131 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481