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 3ie3_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYASLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.062 177.300 -0.397 0.000 1.155 2 P CA 0.000 62.888 63.100 -0.353 0.000 0.800 2 P CB 0.000 31.609 31.700 -0.152 0.000 0.726 3 Y N -0.550 119.734 120.300 -0.026 0.000 2.420 3 Y HA 0.716 5.270 4.550 0.006 0.000 0.334 3 Y C 0.534 176.346 175.900 -0.146 0.000 1.094 3 Y CA -0.340 57.654 58.100 -0.177 0.000 1.126 3 Y CB 2.123 40.555 38.460 -0.046 0.000 1.217 3 Y HN 0.071 8.351 8.280 -0.000 0.000 0.462 4 T N 2.266 116.694 114.554 -0.210 0.000 2.841 4 T HA 0.498 4.852 4.350 0.006 0.000 0.285 4 T C -1.075 173.545 174.700 -0.134 0.000 0.991 4 T CA -0.676 61.373 62.100 -0.086 0.000 0.966 4 T CB 1.178 69.990 68.868 -0.092 0.000 0.962 4 T HN 0.302 8.542 8.240 -0.000 0.000 0.438 5 V N 3.952 123.951 119.914 0.142 0.000 2.347 5 V HA 0.410 4.533 4.120 0.006 0.000 0.280 5 V C -0.145 176.042 176.094 0.155 0.000 1.021 5 V CA -0.686 61.735 62.300 0.201 0.000 0.847 5 V CB 1.493 33.471 31.823 0.257 0.000 0.990 5 V HN 0.729 8.919 8.190 -0.000 0.000 0.444 6 V N 6.473 126.454 119.914 0.111 0.000 2.328 6 V HA 0.572 4.696 4.120 0.006 0.000 0.278 6 V C -0.729 175.431 176.094 0.111 0.000 1.021 6 V CA -0.459 61.890 62.300 0.082 0.000 0.838 6 V CB 0.832 32.681 31.823 0.042 0.000 0.999 6 V HN 0.771 8.961 8.190 -0.000 0.000 0.447 7 Y N 4.119 124.332 120.300 -0.146 0.000 2.713 7 Y HA 0.611 5.165 4.550 0.006 0.000 0.335 7 Y C -0.644 175.072 175.900 -0.306 0.000 1.222 7 Y CA -1.971 55.962 58.100 -0.278 0.000 1.061 7 Y CB 1.481 39.899 38.460 -0.069 0.000 1.314 7 Y HN 0.494 8.774 8.280 -0.000 0.000 0.453 8 F N 3.925 123.494 119.950 -0.636 0.000 2.490 8 F HA 0.299 4.830 4.527 0.006 0.000 0.336 8 F C -1.658 174.000 175.800 -0.236 0.000 1.178 8 F CA -1.771 55.944 58.000 -0.475 0.000 1.301 8 F CB -0.065 38.545 39.000 -0.650 0.000 1.175 8 F HN 0.190 8.490 8.300 -0.000 0.000 0.593 9 P HA 0.123 4.543 4.420 -0.000 0.000 0.235 9 P C -0.832 176.511 177.300 0.073 0.000 1.765 9 P CA 0.483 63.633 63.100 0.083 0.000 1.034 9 P CB 0.031 31.768 31.700 0.062 0.000 1.984 10 V N 2.388 122.375 119.914 0.121 0.000 3.049 10 V HA 0.308 4.432 4.120 0.006 0.000 0.309 10 V C 1.595 177.860 176.094 0.285 0.000 1.148 10 V CA -0.780 61.606 62.300 0.142 0.000 0.990 10 V CB 2.696 34.572 31.823 0.089 0.000 1.039 10 V HN 0.115 8.305 8.190 -0.000 0.000 0.430 11 R N 1.811 122.423 120.500 0.187 0.000 2.060 11 R HA 0.167 4.511 4.340 0.006 0.000 0.225 11 R C 1.648 178.111 176.300 0.270 0.000 1.155 11 R CA 1.280 57.490 56.100 0.183 0.000 0.930 11 R CB -0.570 29.752 30.300 0.035 0.000 0.829 11 R HN 1.134 9.404 8.270 -0.000 0.000 0.433 12 G N 1.067 110.021 108.800 0.258 0.000 2.684 12 G HA2 -0.413 3.551 3.960 0.006 0.000 0.332 12 G HA3 -0.413 3.551 3.960 0.006 0.000 0.332 12 G C 0.536 175.539 174.900 0.173 0.000 1.306 12 G CA 0.955 46.237 45.100 0.302 0.000 1.002 12 G HN 0.424 8.714 8.290 -0.000 0.000 0.545 13 R N -0.692 119.884 120.500 0.128 0.000 2.320 13 R HA 0.256 4.600 4.340 0.006 0.000 0.211 13 R C 1.722 177.855 176.300 -0.278 0.000 0.931 13 R CA 0.621 56.689 56.100 -0.055 0.000 1.071 13 R CB -0.272 30.030 30.300 0.004 0.000 1.025 13 R HN 0.386 8.656 8.270 -0.000 0.000 0.495 14 C N -0.823 118.243 119.300 -0.391 0.000 3.070 14 C HA 0.299 4.762 4.460 0.006 0.000 0.280 14 C C 2.423 177.334 174.990 -0.131 0.000 1.264 14 C CA -0.175 58.622 59.018 -0.369 0.000 1.690 14 C CB 0.106 27.534 27.740 -0.520 0.000 2.049 14 C HN 0.548 8.778 8.230 -0.000 0.000 0.636 15 A N 1.383 124.200 122.820 -0.004 0.000 1.865 15 A HA -0.032 4.292 4.320 0.006 0.000 0.217 15 A C 2.363 179.986 177.584 0.066 0.000 1.191 15 A CA 2.260 54.376 52.037 0.132 0.000 0.623 15 A CB -0.931 18.178 19.000 0.182 0.000 0.826 15 A HN 0.547 8.697 8.150 -0.000 0.000 0.444 16 A N 0.171 122.989 122.820 -0.004 0.000 1.877 16 A HA -0.014 4.310 4.320 0.006 0.000 0.216 16 A C 2.155 179.627 177.584 -0.186 0.000 1.186 16 A CA 1.844 53.863 52.037 -0.029 0.000 0.620 16 A CB -0.880 18.120 19.000 -0.001 0.000 0.822 16 A HN 1.091 9.241 8.150 -0.000 0.000 0.443 17 L N -1.751 119.307 121.223 -0.275 0.000 2.141 17 L HA -0.010 4.334 4.340 0.006 0.000 0.209 17 L C 2.173 178.668 176.870 -0.625 0.000 1.094 17 L CA 2.027 56.592 54.840 -0.457 0.000 0.763 17 L CB -0.737 41.021 42.059 -0.501 0.000 0.908 17 L HN 0.182 8.412 8.230 -0.000 0.000 0.437 18 R N -0.166 120.012 120.500 -0.535 0.000 2.075 18 R HA -0.000 4.343 4.340 0.006 0.000 0.232 18 R C 2.277 178.042 176.300 -0.891 0.000 1.126 18 R CA 2.053 57.705 56.100 -0.746 0.000 0.963 18 R CB -0.533 29.652 30.300 -0.191 0.000 0.858 18 R HN 0.405 8.675 8.270 -0.000 0.000 0.435 19 M N 0.420 119.686 119.600 -0.558 0.000 2.108 19 M HA -0.181 4.303 4.480 0.006 0.000 0.261 19 M C 2.329 178.200 176.300 -0.716 0.000 1.066 19 M CA 1.513 56.523 55.300 -0.483 0.000 1.107 19 M CB -0.329 32.233 32.600 -0.063 0.000 1.356 19 M HN 0.207 8.497 8.290 -0.000 0.000 0.406 20 L N 0.511 121.114 121.223 -1.034 0.000 1.989 20 L HA -0.238 4.106 4.340 0.006 0.000 0.211 20 L C 2.253 178.613 176.870 -0.851 0.000 1.071 20 L CA 1.552 55.490 54.840 -1.504 0.000 0.749 20 L CB -0.217 41.173 42.059 -1.114 0.000 0.890 20 L HN 0.270 8.500 8.230 -0.000 0.000 0.431 21 L N -0.351 120.408 121.223 -0.773 0.000 2.046 21 L HA -0.209 4.134 4.340 0.006 0.000 0.208 21 L C 2.837 179.530 176.870 -0.294 0.000 1.077 21 L CA 1.217 55.703 54.840 -0.590 0.000 0.747 21 L CB -0.863 40.621 42.059 -0.958 0.000 0.896 21 L HN 0.383 8.613 8.230 -0.000 0.000 0.432 22 A N -0.083 122.512 122.820 -0.375 0.000 1.858 22 A HA -0.296 4.028 4.320 0.006 0.000 0.216 22 A C 1.999 179.541 177.584 -0.070 0.000 1.190 22 A CA 2.204 54.180 52.037 -0.102 0.000 0.617 22 A CB -0.729 18.024 19.000 -0.411 0.000 0.827 22 A HN 0.423 8.573 8.150 -0.000 0.000 0.443 23 D N -1.078 119.234 120.400 -0.147 0.000 2.178 23 D HA -0.110 4.534 4.640 0.006 0.000 0.201 23 D C 1.764 178.064 176.300 0.000 0.000 0.980 23 D CA 0.979 54.970 54.000 -0.014 0.000 0.842 23 D CB -0.018 40.850 40.800 0.113 0.000 0.948 23 D HN 0.312 8.682 8.370 -0.000 0.000 0.472 24 Q N -0.522 119.238 119.800 -0.067 0.000 2.365 24 Q HA 0.185 4.528 4.340 0.006 0.000 0.203 24 Q C 1.163 177.173 176.000 0.017 0.000 0.929 24 Q CA 0.653 56.441 55.803 -0.027 0.000 0.948 24 Q CB 0.434 29.126 28.738 -0.078 0.000 1.043 24 Q HN 0.382 8.652 8.270 -0.000 0.000 0.505 25 G N 1.682 110.504 108.800 0.037 0.000 2.249 25 G HA2 -0.234 3.730 3.960 0.006 0.000 0.273 25 G HA3 -0.234 3.730 3.960 0.006 0.000 0.273 25 G C -0.058 174.906 174.900 0.106 0.000 1.036 25 G CA 0.112 45.255 45.100 0.071 0.000 0.824 25 G HN 0.195 8.485 8.290 -0.000 0.000 0.504 26 Q N 0.140 120.028 119.800 0.146 0.000 2.230 26 Q HA 0.551 4.895 4.340 0.006 0.000 0.253 26 Q C 0.253 176.472 176.000 0.366 0.000 0.919 26 Q CA -0.210 55.738 55.803 0.241 0.000 0.908 26 Q CB 1.706 30.600 28.738 0.259 0.000 1.245 26 Q HN 0.295 8.565 8.270 -0.000 0.000 0.437 27 S N 2.324 118.209 115.700 0.307 0.000 2.562 27 S HA 0.626 5.099 4.470 0.006 0.000 0.275 27 S C -0.492 174.387 174.600 0.464 0.000 1.281 27 S CA -0.687 57.670 58.200 0.260 0.000 1.045 27 S CB 0.412 63.668 63.200 0.094 0.000 0.962 27 S HN 0.585 8.895 8.310 -0.000 0.000 0.503 28 W N 1.582 122.941 121.300 0.098 0.000 3.075 28 W HA 0.757 5.421 4.660 0.006 0.000 0.334 28 W C -1.403 175.151 176.519 0.059 0.000 1.243 28 W CA -1.140 56.270 57.345 0.108 0.000 1.170 28 W CB 0.705 30.256 29.460 0.152 0.000 1.452 28 W HN 0.446 8.626 8.180 -0.000 0.000 0.572 29 K N 1.710 122.205 120.400 0.159 0.000 2.159 29 K HA 0.360 4.684 4.320 0.006 0.000 0.266 29 K C -0.708 175.990 176.600 0.162 0.000 0.975 29 K CA -0.161 56.147 56.287 0.036 0.000 0.865 29 K CB 1.414 33.932 32.500 0.031 0.000 1.087 29 K HN 0.430 8.680 8.250 -0.000 0.000 0.446 30 E N 2.956 123.206 120.200 0.084 0.000 2.134 30 E HA 0.102 4.456 4.350 0.006 0.000 0.278 30 E C -0.971 175.690 176.600 0.102 0.000 0.959 30 E CA -0.557 55.943 56.400 0.167 0.000 0.783 30 E CB 1.682 31.482 29.700 0.166 0.000 1.095 30 E HN 0.505 8.865 8.360 -0.000 0.000 0.399 31 E N 2.520 122.783 120.200 0.106 0.000 2.035 31 E HA 0.183 4.537 4.350 0.006 0.000 0.271 31 E C -1.121 175.520 176.600 0.068 0.000 0.953 31 E CA -0.542 55.899 56.400 0.068 0.000 0.777 31 E CB 0.665 30.394 29.700 0.049 0.000 1.104 31 E HN 0.106 8.466 8.360 -0.000 0.000 0.408 32 V N 5.270 125.222 119.914 0.062 0.000 2.427 32 V HA 0.188 4.312 4.120 0.006 0.000 0.268 32 V C -0.088 176.026 176.094 0.034 0.000 1.046 32 V CA -0.646 61.687 62.300 0.055 0.000 0.970 32 V CB 1.161 33.023 31.823 0.065 0.000 1.001 32 V HN 0.419 8.609 8.190 -0.000 0.000 0.476 33 V N 5.114 125.019 119.914 -0.015 0.000 2.350 33 V HA 0.339 4.463 4.120 0.006 0.000 0.276 33 V C 0.704 176.858 176.094 0.100 0.000 1.028 33 V CA -0.523 61.782 62.300 0.008 0.000 0.860 33 V CB 1.546 33.307 31.823 -0.104 0.000 0.990 33 V HN 1.016 9.206 8.190 -0.000 0.000 0.453 34 T N 1.851 116.490 114.554 0.142 0.000 2.868 34 T HA 0.286 4.639 4.350 0.006 0.000 0.292 34 T C 1.294 176.149 174.700 0.258 0.000 1.028 34 T CA -0.491 61.709 62.100 0.166 0.000 1.059 34 T CB 1.483 70.417 68.868 0.111 0.000 0.991 34 T HN 0.188 8.428 8.240 -0.000 0.000 0.531 35 V N 1.158 121.192 119.914 0.199 0.000 2.392 35 V HA -0.144 3.980 4.120 0.006 0.000 0.249 35 V C 2.803 179.029 176.094 0.219 0.000 1.059 35 V CA 2.227 64.644 62.300 0.194 0.000 1.051 35 V CB -1.046 30.802 31.823 0.043 0.000 0.658 35 V HN 1.058 9.248 8.190 -0.000 0.000 0.455 36 E N 0.051 120.340 120.200 0.148 0.000 2.051 36 E HA -0.219 4.135 4.350 0.006 0.000 0.192 36 E C 2.272 178.953 176.600 0.133 0.000 0.991 36 E CA 1.871 58.340 56.400 0.115 0.000 0.799 36 E CB -0.119 29.626 29.700 0.076 0.000 0.748 36 E HN 0.618 8.978 8.360 -0.000 0.000 0.449 37 T N 0.755 115.405 114.554 0.159 0.000 2.746 37 T HA -0.192 4.161 4.350 0.006 0.000 0.267 37 T C 1.231 176.057 174.700 0.210 0.000 1.039 37 T CA 1.202 63.395 62.100 0.155 0.000 1.142 37 T CB -0.453 68.505 68.868 0.150 0.000 0.866 37 T HN 0.439 8.679 8.240 -0.000 0.000 0.444 38 W N 1.760 123.124 121.300 0.106 0.000 2.358 38 W HA -0.129 4.534 4.660 0.004 0.000 0.303 38 W C 1.915 178.490 176.519 0.093 0.000 1.208 38 W CA 1.087 58.516 57.345 0.140 0.000 1.274 38 W CB -0.193 29.458 29.460 0.318 0.000 1.138 38 W HN 0.358 8.538 8.180 -0.000 0.000 0.515 39 Q N -0.051 119.846 119.800 0.161 0.000 2.364 39 Q HA -0.201 4.143 4.340 0.006 0.000 0.207 39 Q C 2.111 178.086 176.000 -0.041 0.000 0.970 39 Q CA 1.029 56.849 55.803 0.029 0.000 0.888 39 Q CB -0.273 28.514 28.738 0.081 0.000 0.951 39 Q HN 0.244 8.514 8.270 -0.000 0.000 0.469 40 E N -0.210 119.974 120.200 -0.027 0.000 2.110 40 E HA -0.181 4.173 4.350 0.006 0.000 0.193 40 E C 1.271 177.810 176.600 -0.101 0.000 0.988 40 E CA 1.507 57.881 56.400 -0.043 0.000 0.804 40 E CB 0.096 29.789 29.700 -0.012 0.000 0.745 40 E HN 0.455 8.815 8.360 -0.000 0.000 0.458 41 G N -0.079 108.607 108.800 -0.189 0.000 2.259 41 G HA2 -0.342 3.621 3.960 0.006 0.000 0.217 41 G HA3 -0.342 3.621 3.960 0.006 0.000 0.217 41 G C 1.270 176.025 174.900 -0.242 0.000 1.001 41 G CA 1.187 46.130 45.100 -0.262 0.000 0.627 41 G HN 0.482 8.772 8.290 -0.000 0.000 0.501 42 S N 0.302 115.910 115.700 -0.153 0.000 2.355 42 S HA 0.095 4.569 4.470 0.006 0.000 0.222 42 S C 2.316 176.853 174.600 -0.106 0.000 1.031 42 S CA 1.872 60.009 58.200 -0.105 0.000 0.993 42 S CB -0.223 62.945 63.200 -0.054 0.000 0.859 42 S HN 1.106 9.416 8.310 -0.000 0.000 0.453 43 L N 2.011 123.173 121.223 -0.102 0.000 2.056 43 L HA 0.092 4.436 4.340 0.006 0.000 0.207 43 L C 2.564 179.366 176.870 -0.113 0.000 1.078 43 L CA 2.141 56.965 54.840 -0.027 0.000 0.749 43 L CB -0.911 41.214 42.059 0.110 0.000 0.901 43 L HN 0.422 8.652 8.230 -0.000 0.000 0.433 44 K N -0.487 119.610 120.400 -0.505 0.000 2.044 44 K HA -0.218 4.106 4.320 0.006 0.000 0.210 44 K C 1.988 178.440 176.600 -0.246 0.000 1.049 44 K CA 1.656 57.542 56.287 -0.669 0.000 0.927 44 K CB -0.366 31.404 32.500 -1.215 0.000 0.713 44 K HN 0.436 8.686 8.250 -0.000 0.000 0.443 45 A N 0.736 123.426 122.820 -0.217 0.000 1.978 45 A HA -0.163 4.161 4.320 0.006 0.000 0.220 45 A C 2.056 179.586 177.584 -0.090 0.000 1.170 45 A CA 2.191 54.151 52.037 -0.129 0.000 0.636 45 A CB -0.663 18.270 19.000 -0.112 0.000 0.810 45 A HN 0.599 8.749 8.150 -0.000 0.000 0.448 46 S N -1.897 113.765 115.700 -0.063 0.000 2.527 46 S HA 0.043 4.516 4.470 0.006 0.000 0.222 46 S C 0.649 175.234 174.600 -0.025 0.000 0.985 46 S CA 0.200 58.386 58.200 -0.023 0.000 0.921 46 S CB -1.028 62.184 63.200 0.020 0.000 0.772 46 S HN 0.439 8.749 8.310 -0.000 0.000 0.529 47 C N 2.376 121.647 119.300 -0.049 0.000 2.593 47 C HA 0.395 4.859 4.460 0.006 0.000 0.409 47 C C 1.864 176.542 174.990 -0.520 0.000 1.304 47 C CA -0.730 58.148 59.018 -0.234 0.000 2.007 47 C CB 0.247 28.029 27.740 0.068 0.000 2.614 47 C HN 0.620 8.850 8.230 -0.000 0.000 0.585 48 L N 3.162 123.701 121.223 -1.140 0.000 2.013 48 L HA -0.156 4.188 4.340 0.006 0.000 0.212 48 L C 1.252 177.710 176.870 -0.687 0.000 1.073 48 L CA 2.298 56.608 54.840 -0.884 0.000 0.753 48 L CB -0.546 40.880 42.059 -1.056 0.000 0.890 48 L HN 0.796 9.026 8.230 -0.000 0.000 0.432 49 Y N -0.375 119.768 120.300 -0.261 0.000 2.658 49 Y HA 0.483 5.036 4.550 0.004 0.000 0.276 49 Y C 1.575 177.471 175.900 -0.007 0.000 1.167 49 Y CA -0.236 57.814 58.100 -0.083 0.000 1.230 49 Y CB -0.167 38.278 38.460 -0.025 0.000 1.144 49 Y HN 0.237 8.517 8.280 -0.000 0.000 0.529 50 G N 0.550 109.390 108.800 0.068 0.000 2.203 50 G HA2 -0.264 3.700 3.960 0.006 0.000 0.263 50 G HA3 -0.264 3.700 3.960 0.006 0.000 0.263 50 G C -0.006 175.135 174.900 0.401 0.000 1.012 50 G CA 0.292 45.483 45.100 0.151 0.000 0.749 50 G HN 0.429 8.719 8.290 -0.000 0.000 0.512 51 Q N -1.531 118.512 119.800 0.405 0.000 2.495 51 Q HA 0.760 5.104 4.340 0.006 0.000 0.287 51 Q C -0.224 175.996 176.000 0.367 0.000 1.078 51 Q CA -0.988 55.075 55.803 0.434 0.000 0.793 51 Q CB 1.975 30.891 28.738 0.298 0.000 1.459 51 Q HN 0.235 8.505 8.270 -0.000 0.000 0.422 52 L N 1.516 122.844 121.223 0.176 0.000 2.313 52 L HA 0.618 4.962 4.340 0.006 0.000 0.268 52 L C -2.141 174.906 176.870 0.294 0.000 1.010 52 L CA -2.102 52.835 54.840 0.162 0.000 0.814 52 L CB 1.272 43.199 42.059 -0.221 0.000 1.304 52 L HN 0.423 8.653 8.230 -0.000 0.000 0.441 53 P HA 0.118 4.538 4.420 -0.000 0.000 0.271 53 P C -1.419 175.966 177.300 0.141 0.000 1.218 53 P CA -0.367 62.806 63.100 0.121 0.000 0.780 53 P CB 1.142 32.756 31.700 -0.144 0.000 0.901 54 K N 2.076 122.529 120.400 0.089 0.000 2.207 54 K HA 0.511 4.835 4.320 0.006 0.000 0.255 54 K C -1.775 174.817 176.600 -0.014 0.000 0.941 54 K CA -0.688 55.545 56.287 -0.089 0.000 0.825 54 K CB 0.890 33.361 32.500 -0.049 0.000 1.119 54 K HN 0.348 8.598 8.250 -0.000 0.000 0.430 55 F N 2.476 122.257 119.950 -0.283 0.000 2.569 55 F HA 0.326 4.856 4.527 0.006 0.000 0.312 55 F C -1.269 174.440 175.800 -0.151 0.000 1.109 55 F CA -0.413 57.484 58.000 -0.171 0.000 0.919 55 F CB 2.219 41.118 39.000 -0.169 0.000 1.211 55 F HN 0.512 8.812 8.300 -0.000 0.000 0.446 56 Q N 3.874 123.296 119.800 -0.629 0.000 2.331 56 Q HA 0.291 4.635 4.340 0.006 0.000 0.267 56 Q C -1.707 174.002 176.000 -0.484 0.000 1.006 56 Q CA -0.808 54.748 55.803 -0.411 0.000 0.818 56 Q CB 2.027 30.614 28.738 -0.251 0.000 1.276 56 Q HN 0.461 8.731 8.270 -0.000 0.000 0.450 57 D N 2.386 122.681 120.400 -0.175 0.000 2.438 57 D HA 0.361 5.005 4.640 0.006 0.000 0.257 57 D C 0.727 177.005 176.300 -0.037 0.000 1.148 57 D CA 0.571 54.578 54.000 0.012 0.000 0.902 57 D CB 0.504 41.522 40.800 0.363 0.000 1.062 57 D HN 0.698 9.068 8.370 -0.000 0.000 0.518 58 G N 4.449 113.186 108.800 -0.104 0.000 2.629 58 G HA2 -0.368 3.595 3.960 0.006 0.000 0.313 58 G HA3 -0.368 3.595 3.960 0.006 0.000 0.313 58 G C 0.831 175.694 174.900 -0.063 0.000 1.217 58 G CA 0.514 45.565 45.100 -0.082 0.000 0.994 58 G HN 0.538 8.828 8.290 -0.000 0.000 0.549 59 D N 0.542 120.918 120.400 -0.039 0.000 2.347 59 D HA 0.117 4.761 4.640 0.006 0.000 0.213 59 D C 1.149 177.430 176.300 -0.031 0.000 0.985 59 D CA 0.375 54.356 54.000 -0.032 0.000 0.879 59 D CB 0.168 40.956 40.800 -0.020 0.000 0.919 59 D HN 0.230 8.600 8.370 -0.000 0.000 0.526 60 L N 1.290 122.494 121.223 -0.032 0.000 2.305 60 L HA 0.216 4.560 4.340 0.006 0.000 0.281 60 L C -0.407 176.421 176.870 -0.070 0.000 1.085 60 L CA 0.315 55.129 54.840 -0.042 0.000 0.813 60 L CB 1.482 43.514 42.059 -0.045 0.000 1.157 60 L HN -0.317 7.913 8.230 -0.000 0.000 0.436 61 T N 6.628 121.139 114.554 -0.072 0.000 2.786 61 T HA 0.604 4.957 4.350 0.006 0.000 0.283 61 T C -0.369 174.245 174.700 -0.143 0.000 0.992 61 T CA -0.344 61.683 62.100 -0.121 0.000 0.954 61 T CB 0.765 69.572 68.868 -0.102 0.000 0.934 61 T HN 0.449 8.689 8.240 -0.000 0.000 0.440 62 L N 2.987 124.091 121.223 -0.199 0.000 2.341 62 L HA 0.697 5.040 4.340 0.006 0.000 0.267 62 L C -1.144 175.506 176.870 -0.367 0.000 1.009 62 L CA -1.156 53.593 54.840 -0.152 0.000 0.819 62 L CB 1.697 43.724 42.059 -0.052 0.000 1.323 62 L HN 0.615 8.845 8.230 -0.000 0.000 0.425 63 Y N -0.314 120.036 120.300 0.084 0.000 2.633 63 Y HA 0.522 5.077 4.550 0.009 0.000 0.339 63 Y C -0.702 175.265 175.900 0.112 0.000 1.045 63 Y CA -0.829 57.344 58.100 0.121 0.000 1.098 63 Y CB 1.521 40.082 38.460 0.169 0.000 1.296 63 Y HN 0.427 8.707 8.280 -0.000 0.000 0.494 64 Q N 0.067 120.031 119.800 0.273 0.000 2.554 64 Q HA -0.129 4.215 4.340 0.006 0.000 0.224 64 Q C 0.820 176.821 176.000 0.002 0.000 1.291 64 Q CA 0.560 56.438 55.803 0.126 0.000 0.526 64 Q CB -0.873 27.934 28.738 0.116 0.000 0.663 64 Q HN 1.009 9.279 8.270 -0.000 0.000 0.319 65 S N 1.314 116.995 115.700 -0.031 0.000 2.374 65 S HA -0.194 4.280 4.470 0.006 0.000 0.227 65 S C 1.144 175.656 174.600 -0.147 0.000 1.037 65 S CA 1.565 59.695 58.200 -0.117 0.000 1.024 65 S CB 0.027 63.167 63.200 -0.100 0.000 0.861 65 S HN 0.636 8.946 8.310 -0.000 0.000 0.456 66 N N 1.173 119.817 118.700 -0.092 0.000 2.331 66 N HA 0.009 4.753 4.740 0.006 0.000 0.180 66 N C 1.664 177.071 175.510 -0.171 0.000 1.019 66 N CA 1.442 54.426 53.050 -0.110 0.000 0.881 66 N CB -0.836 37.630 38.487 -0.034 0.000 0.972 66 N HN 0.506 8.886 8.380 -0.000 0.000 0.435 67 T N 1.902 116.387 114.554 -0.115 0.000 2.746 67 T HA 0.017 4.371 4.350 0.006 0.000 0.267 67 T C 2.128 176.718 174.700 -0.185 0.000 1.039 67 T CA 0.663 62.700 62.100 -0.106 0.000 1.142 67 T CB -0.083 68.773 68.868 -0.021 0.000 0.866 67 T HN 0.159 8.399 8.240 -0.000 0.000 0.444 68 I N 0.723 121.135 120.570 -0.263 0.000 2.179 68 I HA -0.156 4.018 4.170 0.006 0.000 0.242 68 I C 2.296 178.121 176.117 -0.486 0.000 1.088 68 I CA 1.238 62.259 61.300 -0.464 0.000 1.357 68 I CB -0.465 37.127 38.000 -0.680 0.000 1.051 68 I HN 0.182 8.392 8.210 -0.000 0.000 0.409 69 L N 0.131 121.083 121.223 -0.451 0.000 2.012 69 L HA -0.224 4.120 4.340 0.006 0.000 0.210 69 L C 2.816 179.199 176.870 -0.812 0.000 1.073 69 L CA 1.543 56.083 54.840 -0.500 0.000 0.748 69 L CB -0.555 41.311 42.059 -0.322 0.000 0.891 69 L HN 0.167 8.397 8.230 -0.000 0.000 0.431 70 R N -1.337 118.637 120.500 -0.876 0.000 2.092 70 R HA -0.198 4.146 4.340 0.006 0.000 0.231 70 R C 2.306 178.409 176.300 -0.329 0.000 1.119 70 R CA 1.405 56.966 56.100 -0.898 0.000 0.970 70 R CB -0.448 29.575 30.300 -0.461 0.000 0.864 70 R HN 0.396 8.666 8.270 -0.000 0.000 0.440 71 H N 0.928 119.819 119.070 -0.299 0.000 2.321 71 H HA -0.037 4.522 4.556 0.007 0.000 0.300 71 H C 1.883 177.125 175.328 -0.142 0.000 1.087 71 H CA 1.619 57.575 56.048 -0.155 0.000 1.319 71 H CB -0.187 29.496 29.762 -0.131 0.000 1.379 71 H HN 0.039 8.319 8.280 -0.000 0.000 0.501 72 L N -0.550 120.464 121.223 -0.348 0.000 2.046 72 L HA -0.068 4.276 4.340 0.006 0.000 0.208 72 L C 2.852 179.587 176.870 -0.225 0.000 1.077 72 L CA 1.110 55.734 54.840 -0.360 0.000 0.747 72 L CB -0.815 40.987 42.059 -0.428 0.000 0.896 72 L HN 0.505 8.735 8.230 -0.000 0.000 0.432 73 G N -0.343 108.339 108.800 -0.198 0.000 2.446 73 G HA2 -0.290 3.674 3.960 0.006 0.000 0.217 73 G HA3 -0.290 3.674 3.960 0.006 0.000 0.217 73 G C 1.753 176.744 174.900 0.152 0.000 1.168 73 G CA 0.738 45.853 45.100 0.025 0.000 0.771 73 G HN 0.233 8.523 8.290 -0.000 0.000 0.551 74 R N 0.103 120.693 120.500 0.150 0.000 2.070 74 R HA -0.095 4.249 4.340 0.006 0.000 0.233 74 R C 2.988 179.293 176.300 0.008 0.000 1.137 74 R CA 2.093 58.278 56.100 0.141 0.000 0.945 74 R CB -0.507 29.844 30.300 0.085 0.000 0.845 74 R HN 0.500 8.770 8.270 -0.000 0.000 0.430 75 T N -1.718 112.771 114.554 -0.109 0.000 3.023 75 T HA 0.014 4.368 4.350 0.006 0.000 0.266 75 T C 1.665 176.340 174.700 -0.043 0.000 1.093 75 T CA 0.705 62.742 62.100 -0.106 0.000 1.129 75 T CB 0.040 68.774 68.868 -0.223 0.000 0.899 75 T HN 0.199 8.439 8.240 -0.000 0.000 0.491 76 L N 0.458 121.658 121.223 -0.038 0.000 2.640 76 L HA 0.443 4.787 4.340 0.006 0.000 0.230 76 L C 1.598 178.476 176.870 0.013 0.000 1.123 76 L CA 0.114 54.949 54.840 -0.009 0.000 0.900 76 L CB -0.182 41.861 42.059 -0.028 0.000 1.146 76 L HN 0.529 8.759 8.230 -0.000 0.000 0.484 77 G N 1.567 110.388 108.800 0.035 0.000 2.256 77 G HA2 -0.261 3.703 3.960 0.006 0.000 0.272 77 G HA3 -0.261 3.703 3.960 0.006 0.000 0.272 77 G C 0.093 175.029 174.900 0.060 0.000 1.076 77 G CA -0.042 45.089 45.100 0.052 0.000 0.882 77 G HN 0.328 8.618 8.290 -0.000 0.000 0.497 78 L N -0.884 120.399 121.223 0.101 0.000 3.030 78 L HA 0.454 4.798 4.340 0.006 0.000 0.252 78 L C 0.253 177.226 176.870 0.172 0.000 1.316 78 L CA -0.674 54.217 54.840 0.085 0.000 0.975 78 L CB 0.321 42.434 42.059 0.090 0.000 1.357 78 L HN 0.177 8.407 8.230 -0.000 0.000 0.534 79 Y N 0.989 121.332 120.300 0.072 0.000 2.734 79 Y HA 0.503 5.057 4.550 0.006 0.000 0.251 79 Y C 0.817 176.736 175.900 0.032 0.000 1.049 79 Y CA -0.484 57.687 58.100 0.119 0.000 1.103 79 Y CB 0.753 39.320 38.460 0.179 0.000 1.201 79 Y HN 0.360 8.640 8.280 -0.000 0.000 0.618 80 G N 1.577 110.470 108.800 0.156 0.000 2.814 80 G HA2 -0.296 3.668 3.960 0.006 0.000 0.677 80 G HA3 -0.296 3.668 3.960 0.006 0.000 0.677 80 G C 0.708 175.646 174.900 0.064 0.000 1.429 80 G CA -0.090 45.062 45.100 0.087 0.000 0.868 80 G HN 0.475 8.765 8.290 -0.000 0.000 0.553 81 K N -0.363 120.059 120.400 0.037 0.000 2.361 81 K HA 0.262 4.586 4.320 0.006 0.000 0.196 81 K C 0.542 177.152 176.600 0.016 0.000 1.039 81 K CA 1.518 57.819 56.287 0.023 0.000 1.001 81 K CB 0.198 32.709 32.500 0.019 0.000 0.795 81 K HN 0.885 9.135 8.250 -0.000 0.000 0.495 82 D N -1.083 119.327 120.400 0.016 0.000 2.768 82 D HA 0.003 4.647 4.640 0.006 0.000 0.327 82 D C 0.329 176.628 176.300 -0.003 0.000 1.302 82 D CA -0.782 53.219 54.000 0.002 0.000 0.897 82 D CB 0.595 41.397 40.800 0.003 0.000 1.420 82 D HN -0.117 8.253 8.370 -0.000 0.000 0.494 83 Q N -0.747 119.045 119.800 -0.014 0.000 2.096 83 Q HA -0.226 4.118 4.340 0.006 0.000 0.204 83 Q C 1.847 177.849 176.000 0.004 0.000 0.982 83 Q CA 1.892 57.683 55.803 -0.019 0.000 0.850 83 Q CB -0.036 28.689 28.738 -0.021 0.000 0.901 83 Q HN 0.598 8.868 8.270 -0.000 0.000 0.422 84 Q N 0.896 120.701 119.800 0.008 0.000 2.030 84 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 84 Q C 1.743 177.759 176.000 0.025 0.000 0.986 84 Q CA 1.525 57.336 55.803 0.014 0.000 0.843 84 Q CB 0.110 28.854 28.738 0.009 0.000 0.904 84 Q HN 0.378 8.648 8.270 -0.000 0.000 0.420 85 E N -0.216 120.002 120.200 0.030 0.000 2.106 85 E HA -0.185 4.168 4.350 0.006 0.000 0.192 85 E C 1.960 178.608 176.600 0.081 0.000 0.984 85 E CA 0.742 57.167 56.400 0.042 0.000 0.806 85 E CB -0.143 29.580 29.700 0.038 0.000 0.750 85 E HN 0.494 8.854 8.360 -0.000 0.000 0.458 86 A N 1.711 124.596 122.820 0.108 0.000 1.908 86 A HA -0.204 4.120 4.320 0.006 0.000 0.218 86 A C 2.417 180.133 177.584 0.219 0.000 1.181 86 A CA 1.925 54.092 52.037 0.216 0.000 0.627 86 A CB -0.667 18.337 19.000 0.007 0.000 0.818 86 A HN 0.306 8.456 8.150 -0.000 0.000 0.445 87 A N -0.270 122.615 122.820 0.109 0.000 1.902 87 A HA -0.056 4.268 4.320 0.006 0.000 0.217 87 A C 2.171 179.798 177.584 0.073 0.000 1.181 87 A CA 1.552 53.643 52.037 0.089 0.000 0.623 87 A CB -0.632 18.397 19.000 0.048 0.000 0.818 87 A HN 0.495 8.645 8.150 -0.000 0.000 0.443 88 L N -0.565 120.687 121.223 0.047 0.000 2.083 88 L HA -0.149 4.194 4.340 0.006 0.000 0.209 88 L C 2.492 179.359 176.870 -0.005 0.000 1.083 88 L CA 0.943 55.792 54.840 0.016 0.000 0.752 88 L CB -0.687 41.374 42.059 0.004 0.000 0.899 88 L HN 0.232 8.462 8.230 -0.000 0.000 0.433 89 V N -0.136 119.773 119.914 -0.009 0.000 2.295 89 V HA -0.299 3.825 4.120 0.006 0.000 0.246 89 V C 2.175 178.193 176.094 -0.126 0.000 1.049 89 V CA 1.940 64.152 62.300 -0.148 0.000 1.024 89 V CB -0.511 31.173 31.823 -0.230 0.000 0.648 89 V HN 0.429 8.619 8.190 -0.000 0.000 0.447 90 D N -0.628 119.816 120.400 0.073 0.000 2.123 90 D HA -0.216 4.428 4.640 0.006 0.000 0.196 90 D C 2.059 178.405 176.300 0.077 0.000 0.992 90 D CA 1.616 55.702 54.000 0.143 0.000 0.833 90 D CB -0.264 40.663 40.800 0.212 0.000 0.954 90 D HN 0.395 8.765 8.370 -0.000 0.000 0.455 91 M N 0.332 119.961 119.600 0.048 0.000 2.117 91 M HA -0.173 4.311 4.480 0.006 0.000 0.262 91 M C 1.935 178.252 176.300 0.029 0.000 1.065 91 M CA 1.183 56.500 55.300 0.028 0.000 1.114 91 M CB 0.116 32.720 32.600 0.006 0.000 1.361 91 M HN -0.140 8.150 8.290 -0.000 0.000 0.408 92 V N 0.804 120.730 119.914 0.020 0.000 2.261 92 V HA -0.289 3.835 4.120 0.006 0.000 0.246 92 V C 1.999 178.150 176.094 0.094 0.000 1.047 92 V CA 2.325 64.670 62.300 0.076 0.000 1.015 92 V CB -1.181 30.648 31.823 0.010 0.000 0.642 92 V HN 0.568 8.758 8.190 -0.000 0.000 0.446 93 N N 0.277 118.985 118.700 0.013 0.000 2.104 93 N HA -0.187 4.557 4.740 0.006 0.000 0.190 93 N C 1.455 177.026 175.510 0.101 0.000 1.024 93 N CA 1.593 54.677 53.050 0.056 0.000 0.853 93 N CB -0.203 38.365 38.487 0.135 0.000 1.008 93 N HN 0.454 8.834 8.380 -0.000 0.000 0.424 94 D N -0.942 119.517 120.400 0.099 0.000 2.144 94 D HA -0.056 4.588 4.640 0.006 0.000 0.199 94 D C 1.871 178.231 176.300 0.099 0.000 0.984 94 D CA 1.245 55.298 54.000 0.089 0.000 0.834 94 D CB -0.833 40.009 40.800 0.071 0.000 0.955 94 D HN 0.429 8.799 8.370 -0.000 0.000 0.465 95 G N 0.660 109.533 108.800 0.122 0.000 2.418 95 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 95 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 95 G C 1.857 176.940 174.900 0.305 0.000 1.158 95 G CA 0.793 45.996 45.100 0.172 0.000 0.771 95 G HN 0.236 8.526 8.290 -0.000 0.000 0.545 96 V N 0.999 121.074 119.914 0.268 0.000 2.287 96 V HA -0.186 3.937 4.120 0.006 0.000 0.248 96 V C 2.676 178.833 176.094 0.105 0.000 1.053 96 V CA 2.379 64.742 62.300 0.104 0.000 1.027 96 V CB -0.413 31.387 31.823 -0.039 0.000 0.646 96 V HN 0.503 8.693 8.190 -0.000 0.000 0.447 97 E N 0.736 120.998 120.200 0.103 0.000 2.058 97 E HA -0.250 4.103 4.350 0.006 0.000 0.194 97 E C 1.762 178.431 176.600 0.116 0.000 0.997 97 E CA 1.909 58.368 56.400 0.097 0.000 0.801 97 E CB -0.437 29.312 29.700 0.081 0.000 0.746 97 E HN 0.600 8.960 8.360 -0.000 0.000 0.450 98 D N -0.346 120.124 120.400 0.116 0.000 2.104 98 D HA -0.166 4.478 4.640 0.006 0.000 0.194 98 D C 1.839 178.229 176.300 0.150 0.000 0.994 98 D CA 1.151 55.219 54.000 0.113 0.000 0.830 98 D CB -0.387 40.465 40.800 0.087 0.000 0.959 98 D HN 0.226 8.596 8.370 -0.000 0.000 0.452 99 L N 0.685 122.012 121.223 0.173 0.000 2.109 99 L HA -0.015 4.329 4.340 0.006 0.000 0.207 99 L C 2.195 179.251 176.870 0.310 0.000 1.086 99 L CA 1.410 56.381 54.840 0.219 0.000 0.760 99 L CB -0.396 41.769 42.059 0.176 0.000 0.910 99 L HN -0.122 8.108 8.230 -0.000 0.000 0.437 100 R N -1.412 119.232 120.500 0.240 0.000 2.091 100 R HA -0.195 4.149 4.340 0.006 0.000 0.238 100 R C 2.340 178.819 176.300 0.300 0.000 1.136 100 R CA 1.976 58.230 56.100 0.256 0.000 0.959 100 R CB -0.600 29.793 30.300 0.155 0.000 0.856 100 R HN 0.499 8.769 8.270 -0.000 0.000 0.437 101 C N 0.637 120.073 119.300 0.227 0.000 2.429 101 C HA -0.039 4.425 4.460 0.006 0.000 0.277 101 C C 2.405 177.532 174.990 0.228 0.000 1.262 101 C CA 0.798 59.935 59.018 0.198 0.000 1.733 101 C CB -0.598 27.226 27.740 0.140 0.000 2.010 101 C HN 0.517 8.747 8.230 -0.000 0.000 0.483 102 K N -0.423 120.144 120.400 0.278 0.000 2.057 102 K HA -0.183 4.141 4.320 0.006 0.000 0.207 102 K C 1.950 178.780 176.600 0.383 0.000 1.049 102 K CA 1.691 58.185 56.287 0.345 0.000 0.931 102 K CB -0.428 32.310 32.500 0.397 0.000 0.714 102 K HN 0.660 8.910 8.250 -0.000 0.000 0.440 103 Y N 1.525 122.000 120.300 0.291 0.000 2.097 103 Y HA -0.287 4.267 4.550 0.007 0.000 0.282 103 Y C 2.247 178.137 175.900 -0.017 0.000 1.152 103 Y CA 1.670 59.799 58.100 0.048 0.000 1.136 103 Y CB -0.369 38.171 38.460 0.134 0.000 0.975 103 Y HN 0.045 8.325 8.280 -0.000 0.000 0.498 104 A N -0.822 122.124 122.820 0.210 0.000 1.902 104 A HA -0.221 4.103 4.320 0.006 0.000 0.217 104 A C 2.482 180.154 177.584 0.148 0.000 1.181 104 A CA 1.973 54.134 52.037 0.206 0.000 0.623 104 A CB -1.457 17.741 19.000 0.329 0.000 0.818 104 A HN 0.544 8.694 8.150 -0.000 0.000 0.443 105 S N -0.733 115.033 115.700 0.111 0.000 2.359 105 S HA -0.170 4.304 4.470 0.006 0.000 0.224 105 S C 1.949 176.551 174.600 0.003 0.000 1.035 105 S CA 1.621 59.871 58.200 0.084 0.000 1.018 105 S CB -0.502 62.757 63.200 0.098 0.000 0.876 105 S HN 0.548 8.858 8.310 -0.000 0.000 0.448 106 L N 1.825 122.982 121.223 -0.110 0.000 1.989 106 L HA -0.052 4.292 4.340 0.006 0.000 0.211 106 L C 2.110 178.859 176.870 -0.203 0.000 1.071 106 L CA 1.842 56.548 54.840 -0.223 0.000 0.749 106 L CB -0.706 41.027 42.059 -0.542 0.000 0.890 106 L HN 0.307 8.537 8.230 -0.000 0.000 0.431 107 I N -0.933 119.416 120.570 -0.369 0.000 2.163 107 I HA -0.318 3.856 4.170 0.006 0.000 0.243 107 I C 2.381 178.243 176.117 -0.426 0.000 1.085 107 I CA 1.854 62.872 61.300 -0.470 0.000 1.347 107 I CB -1.297 36.178 38.000 -0.876 0.000 1.044 107 I HN 0.335 8.545 8.210 -0.000 0.000 0.408 108 Y N 0.252 120.487 120.300 -0.109 0.000 2.497 108 Y HA -0.032 4.522 4.550 0.007 0.000 0.265 108 Y C 2.420 178.293 175.900 -0.045 0.000 1.111 108 Y CA 1.094 59.148 58.100 -0.077 0.000 1.288 108 Y CB -0.165 38.255 38.460 -0.067 0.000 1.082 108 Y HN 0.281 8.561 8.280 -0.000 0.000 0.536 109 T N -4.644 109.963 114.554 0.088 0.000 2.954 109 T HA 0.226 4.580 4.350 0.006 0.000 0.252 109 T C 0.426 175.148 174.700 0.036 0.000 0.983 109 T CA 0.225 62.362 62.100 0.062 0.000 0.941 109 T CB 0.006 68.911 68.868 0.063 0.000 1.141 109 T HN 0.042 8.282 8.240 -0.000 0.000 0.500 110 N N 0.136 118.849 118.700 0.023 0.000 2.658 110 N HA 0.254 4.997 4.740 0.006 0.000 0.238 110 N C -0.528 174.978 175.510 -0.006 0.000 1.495 110 N CA -0.473 52.585 53.050 0.013 0.000 0.883 110 N CB -0.048 38.444 38.487 0.009 0.000 1.463 110 N HN 0.244 8.624 8.380 -0.000 0.000 0.531 111 Y N 0.873 121.105 120.300 -0.113 0.000 2.153 111 Y HA 0.000 4.553 4.550 0.005 0.000 0.289 111 Y C 1.633 177.480 175.900 -0.088 0.000 1.127 111 Y CA 1.862 59.877 58.100 -0.142 0.000 1.131 111 Y CB 0.413 38.767 38.460 -0.177 0.000 0.995 111 Y HN 0.224 8.504 8.280 -0.000 0.000 0.505 112 E N 0.262 120.528 120.200 0.110 0.000 2.047 112 E HA -0.146 4.207 4.350 0.006 0.000 0.191 112 E C 2.247 178.830 176.600 -0.029 0.000 0.987 112 E CA 1.538 57.970 56.400 0.053 0.000 0.799 112 E CB -0.590 29.156 29.700 0.077 0.000 0.752 112 E HN 0.516 8.876 8.360 -0.000 0.000 0.449 113 A N 0.022 122.832 122.820 -0.017 0.000 2.016 113 A HA 0.108 4.432 4.320 0.006 0.000 0.217 113 A C 2.215 179.778 177.584 -0.034 0.000 1.162 113 A CA 1.387 53.413 52.037 -0.019 0.000 0.662 113 A CB -0.466 18.534 19.000 -0.002 0.000 0.812 113 A HN 0.315 8.465 8.150 -0.000 0.000 0.450 114 G N -1.022 107.743 108.800 -0.060 0.000 2.921 114 G HA2 0.037 4.000 3.960 0.006 0.000 0.213 114 G HA3 0.037 4.000 3.960 0.006 0.000 0.213 114 G C 1.370 176.230 174.900 -0.066 0.000 1.143 114 G CA 0.622 45.697 45.100 -0.042 0.000 0.764 114 G HN 0.478 8.768 8.290 -0.000 0.000 0.542 115 K N 0.746 121.029 120.400 -0.196 0.000 2.032 115 K HA -0.131 4.192 4.320 0.006 0.000 0.209 115 K C 1.782 178.346 176.600 -0.059 0.000 1.048 115 K CA 1.657 57.793 56.287 -0.251 0.000 0.927 115 K CB -0.043 32.141 32.500 -0.527 0.000 0.712 115 K HN 0.058 8.308 8.250 -0.000 0.000 0.441 116 D N 1.103 121.473 120.400 -0.050 0.000 2.104 116 D HA -0.168 4.476 4.640 0.006 0.000 0.194 116 D C 1.629 177.947 176.300 0.030 0.000 0.994 116 D CA 1.301 55.298 54.000 -0.005 0.000 0.830 116 D CB -0.399 40.395 40.800 -0.010 0.000 0.959 116 D HN 0.255 8.625 8.370 -0.000 0.000 0.452 117 D N -0.731 119.690 120.400 0.035 0.000 2.117 117 D HA -0.161 4.482 4.640 0.006 0.000 0.197 117 D C 1.951 178.294 176.300 0.071 0.000 0.987 117 D CA 0.608 54.634 54.000 0.044 0.000 0.829 117 D CB -0.450 40.374 40.800 0.041 0.000 0.961 117 D HN 0.287 8.657 8.370 -0.000 0.000 0.460 118 Y N 1.425 121.717 120.300 -0.013 0.000 2.145 118 Y HA -0.229 4.325 4.550 0.006 0.000 0.286 118 Y C 2.274 178.200 175.900 0.043 0.000 1.145 118 Y CA 1.242 59.351 58.100 0.016 0.000 1.148 118 Y CB -0.261 38.198 38.460 -0.001 0.000 0.981 118 Y HN -0.207 8.073 8.280 -0.000 0.000 0.507 119 V N 0.733 120.781 119.914 0.222 0.000 2.427 119 V HA -0.289 3.834 4.120 0.006 0.000 0.248 119 V C 2.368 178.500 176.094 0.062 0.000 1.051 119 V CA 2.197 64.591 62.300 0.157 0.000 1.048 119 V CB -0.662 31.240 31.823 0.132 0.000 0.666 119 V HN 0.331 8.521 8.190 -0.000 0.000 0.456 120 K N 0.461 120.883 120.400 0.037 0.000 2.097 120 K HA -0.160 4.164 4.320 0.006 0.000 0.206 120 K C 2.009 178.604 176.600 -0.009 0.000 1.049 120 K CA 1.620 57.916 56.287 0.015 0.000 0.933 120 K CB -0.229 32.278 32.500 0.011 0.000 0.717 120 K HN 0.460 8.710 8.250 -0.000 0.000 0.442 121 A N 0.724 123.515 122.820 -0.050 0.000 2.123 121 A HA -0.015 4.309 4.320 0.006 0.000 0.214 121 A C 1.804 179.319 177.584 -0.116 0.000 1.152 121 A CA 0.309 52.292 52.037 -0.089 0.000 0.728 121 A CB -0.254 18.668 19.000 -0.130 0.000 0.814 121 A HN 0.332 8.482 8.150 -0.000 0.000 0.464 122 L N 0.736 121.891 121.223 -0.112 0.000 2.042 122 L HA -0.063 4.281 4.340 0.006 0.000 0.210 122 L C -0.782 176.089 176.870 0.002 0.000 1.076 122 L CA 2.365 57.152 54.840 -0.089 0.000 0.749 122 L CB -1.199 40.876 42.059 0.027 0.000 0.893 122 L HN 0.150 8.380 8.230 -0.000 0.000 0.432 123 P HA -0.135 4.285 4.420 -0.000 0.000 0.215 123 P C 1.592 178.968 177.300 0.126 0.000 1.157 123 P CA 1.916 65.144 63.100 0.213 0.000 0.874 123 P CB -0.430 31.377 31.700 0.179 0.000 0.790 124 G N -0.622 108.198 108.800 0.033 0.000 2.471 124 G HA2 -0.222 3.742 3.960 0.006 0.000 0.219 124 G HA3 -0.222 3.742 3.960 0.006 0.000 0.219 124 G C 1.506 176.355 174.900 -0.084 0.000 1.125 124 G CA 0.474 45.562 45.100 -0.021 0.000 0.775 124 G HN 0.243 8.533 8.290 -0.000 0.000 0.548 125 Q N -0.331 119.411 119.800 -0.097 0.000 2.269 125 Q HA 0.214 4.558 4.340 0.006 0.000 0.201 125 Q C 2.538 178.474 176.000 -0.107 0.000 0.946 125 Q CA 0.401 56.135 55.803 -0.115 0.000 0.877 125 Q CB 0.077 28.737 28.738 -0.131 0.000 0.963 125 Q HN 0.499 8.770 8.270 -0.000 0.000 0.472 126 L N 0.669 121.803 121.223 -0.148 0.000 2.354 126 L HA -0.026 4.318 4.340 0.006 0.000 0.212 126 L C 2.257 178.847 176.870 -0.466 0.000 1.091 126 L CA 0.480 55.193 54.840 -0.213 0.000 0.828 126 L CB -0.227 41.641 42.059 -0.318 0.000 0.973 126 L HN 0.173 8.403 8.230 -0.000 0.000 0.461 127 K N 0.311 120.415 120.400 -0.493 0.000 2.152 127 K HA -0.140 4.184 4.320 0.006 0.000 0.206 127 K C -0.856 175.543 176.600 -0.336 0.000 1.048 127 K CA 1.084 57.112 56.287 -0.430 0.000 0.933 127 K CB -1.665 30.773 32.500 -0.103 0.000 0.721 127 K HN 0.210 8.460 8.250 -0.000 0.000 0.447 128 P HA -0.114 4.306 4.420 -0.000 0.000 0.216 128 P C 0.758 177.751 177.300 -0.511 0.000 1.150 128 P CA 1.090 63.900 63.100 -0.485 0.000 0.837 128 P CB -0.071 31.221 31.700 -0.680 0.000 0.786 129 F N -0.306 119.493 119.950 -0.252 0.000 2.259 129 F HA -0.061 4.469 4.527 0.005 0.000 0.298 129 F C 2.448 178.079 175.800 -0.282 0.000 1.088 129 F CA 0.978 58.819 58.000 -0.265 0.000 1.358 129 F CB -1.196 37.637 39.000 -0.280 0.000 1.040 129 F HN -0.061 8.239 8.300 -0.000 0.000 0.505 130 E N 0.438 120.541 120.200 -0.162 0.000 2.051 130 E HA -0.156 4.198 4.350 0.006 0.000 0.192 130 E C 2.074 178.619 176.600 -0.092 0.000 0.991 130 E CA 2.104 58.424 56.400 -0.134 0.000 0.799 130 E CB -0.528 29.086 29.700 -0.143 0.000 0.748 130 E HN 0.220 8.580 8.360 -0.000 0.000 0.449 131 T N 0.932 115.417 114.554 -0.115 0.000 2.684 131 T HA -0.141 4.213 4.350 0.006 0.000 0.267 131 T C 1.834 176.479 174.700 -0.091 0.000 1.036 131 T CA 1.459 63.504 62.100 -0.092 0.000 1.148 131 T CB -0.333 68.468 68.868 -0.110 0.000 0.863 131 T HN 0.123 8.363 8.240 -0.000 0.000 0.436 132 L N 0.334 121.488 121.223 -0.115 0.000 2.012 132 L HA -0.096 4.248 4.340 0.006 0.000 0.210 132 L C 2.530 179.348 176.870 -0.086 0.000 1.073 132 L CA 1.215 55.998 54.840 -0.094 0.000 0.748 132 L CB -0.607 41.398 42.059 -0.089 0.000 0.891 132 L HN 0.258 8.488 8.230 -0.000 0.000 0.431 133 L N -0.471 120.686 121.223 -0.110 0.000 2.042 133 L HA -0.228 4.116 4.340 0.006 0.000 0.210 133 L C 2.891 179.721 176.870 -0.065 0.000 1.076 133 L CA 1.651 56.423 54.840 -0.113 0.000 0.749 133 L CB -0.648 41.314 42.059 -0.161 0.000 0.893 133 L HN 0.434 8.664 8.230 -0.000 0.000 0.432 134 S N -0.758 114.910 115.700 -0.052 0.000 2.419 134 S HA -0.255 4.218 4.470 0.006 0.000 0.235 134 S C 1.711 176.293 174.600 -0.030 0.000 1.019 134 S CA 1.170 59.352 58.200 -0.032 0.000 0.982 134 S CB -0.288 62.899 63.200 -0.022 0.000 0.789 134 S HN 0.543 8.853 8.310 -0.000 0.000 0.490 135 Q N 0.546 120.324 119.800 -0.037 0.000 2.319 135 Q HA 0.297 4.641 4.340 0.006 0.000 0.202 135 Q C -0.179 175.806 176.000 -0.025 0.000 0.896 135 Q CA -0.077 55.708 55.803 -0.030 0.000 0.942 135 Q CB 0.129 28.846 28.738 -0.036 0.000 1.083 135 Q HN 0.527 8.797 8.270 -0.000 0.000 0.510 136 N N 0.938 119.622 118.700 -0.027 0.000 2.706 136 N HA 0.071 4.815 4.740 0.006 0.000 0.240 136 N C -1.172 174.329 175.510 -0.015 0.000 1.039 136 N CA -0.113 52.927 53.050 -0.016 0.000 0.888 136 N CB 0.302 38.781 38.487 -0.013 0.000 1.128 136 N HN -0.008 8.372 8.380 -0.000 0.000 0.512 137 Q N 1.976 121.770 119.800 -0.010 0.000 2.453 137 Q HA -0.208 4.136 4.340 0.006 0.000 0.294 137 Q C 0.777 176.766 176.000 -0.019 0.000 1.295 137 Q CA 0.841 56.637 55.803 -0.011 0.000 0.853 137 Q CB -1.806 26.927 28.738 -0.008 0.000 1.193 137 Q HN 0.960 9.230 8.270 -0.000 0.000 0.461 138 G N -1.596 107.193 108.800 -0.019 0.000 2.180 138 G HA2 -0.186 3.778 3.960 0.006 0.000 0.263 138 G HA3 -0.186 3.778 3.960 0.006 0.000 0.263 138 G C 0.768 175.655 174.900 -0.023 0.000 0.989 138 G CA 0.778 45.867 45.100 -0.018 0.000 0.692 138 G HN 1.711 10.001 8.290 -0.000 0.000 0.526 139 G N -1.043 107.738 108.800 -0.032 0.000 2.143 139 G HA2 -0.288 3.676 3.960 0.006 0.000 0.248 139 G HA3 -0.288 3.676 3.960 0.006 0.000 0.248 139 G C 0.879 175.758 174.900 -0.035 0.000 0.991 139 G CA 1.339 46.415 45.100 -0.039 0.000 0.689 139 G HN 0.924 9.214 8.290 -0.000 0.000 0.522 140 K N -0.250 120.120 120.400 -0.050 0.000 2.400 140 K HA 0.120 4.444 4.320 0.006 0.000 0.194 140 K C 2.177 178.683 176.600 -0.156 0.000 1.033 140 K CA 1.365 57.608 56.287 -0.075 0.000 1.021 140 K CB 0.170 32.635 32.500 -0.058 0.000 0.808 140 K HN 0.641 8.891 8.250 -0.000 0.000 0.505 141 T N -1.731 112.710 114.554 -0.189 0.000 2.312 141 T HA 0.293 4.647 4.350 0.006 0.000 0.175 141 T C 0.284 174.621 174.700 -0.605 0.000 0.727 141 T CA -0.424 61.411 62.100 -0.441 0.000 1.333 141 T CB -0.090 68.661 68.868 -0.194 0.000 2.928 141 T HN -0.144 8.096 8.240 -0.000 0.000 0.403 142 F N -0.741 119.247 119.950 0.063 0.000 2.671 142 F HA 0.663 5.193 4.527 0.006 0.000 0.373 142 F C 1.264 177.091 175.800 0.044 0.000 1.122 142 F CA -1.423 56.642 58.000 0.107 0.000 1.082 142 F CB 0.626 39.633 39.000 0.011 0.000 1.399 142 F HN 0.185 8.485 8.300 -0.000 0.000 0.509 143 I N 0.337 121.042 120.570 0.226 0.000 2.439 143 I HA 0.041 4.215 4.170 0.006 0.000 0.251 143 I C -0.032 176.086 176.117 0.002 0.000 1.139 143 I CA 1.220 62.515 61.300 -0.009 0.000 1.438 143 I CB 0.068 38.023 38.000 -0.076 0.000 1.085 143 I HN 0.087 8.297 8.210 -0.000 0.000 0.427 144 V N 1.008 120.942 119.914 0.034 0.000 2.577 144 V HA 0.718 4.842 4.120 0.006 0.000 0.303 144 V C 0.380 176.506 176.094 0.053 0.000 1.042 144 V CA -0.337 61.972 62.300 0.014 0.000 0.872 144 V CB 0.540 32.346 31.823 -0.029 0.000 0.998 144 V HN 0.580 8.770 8.190 -0.000 0.000 0.423 145 G N 4.950 113.783 108.800 0.055 0.000 2.601 145 G HA2 -0.202 3.762 3.960 0.006 0.000 0.252 145 G HA3 -0.202 3.762 3.960 0.006 0.000 0.252 145 G C 0.045 175.029 174.900 0.140 0.000 1.294 145 G CA 0.471 45.613 45.100 0.070 0.000 0.912 145 G HN 1.152 9.442 8.290 -0.000 0.000 0.574 146 D N -0.045 120.442 120.400 0.144 0.000 2.462 146 D HA 0.268 4.911 4.640 0.006 0.000 0.221 146 D C 0.821 177.303 176.300 0.304 0.000 1.173 146 D CA 0.774 54.916 54.000 0.237 0.000 0.831 146 D CB -0.040 40.839 40.800 0.133 0.000 1.001 146 D HN 1.034 9.404 8.370 -0.000 0.000 0.499 147 Q N -0.662 119.200 119.800 0.104 0.000 2.423 147 Q HA 0.461 4.804 4.340 0.006 0.000 0.278 147 Q C -0.663 174.871 176.000 -0.776 0.000 1.097 147 Q CA -1.134 54.512 55.803 -0.262 0.000 0.809 147 Q CB 2.017 30.671 28.738 -0.140 0.000 1.391 147 Q HN 0.094 8.364 8.270 -0.000 0.000 0.428 148 I N 2.250 122.015 120.570 -1.342 0.000 2.754 148 I HA 0.139 4.313 4.170 0.006 0.000 0.285 148 I C -0.370 175.452 176.117 -0.491 0.000 1.166 148 I CA 0.455 61.043 61.300 -1.186 0.000 1.417 148 I CB 0.771 38.161 38.000 -1.016 0.000 1.382 148 I HN 0.944 9.154 8.210 -0.000 0.000 0.588 149 S N 5.067 120.535 115.700 -0.387 0.000 2.667 149 S HA 0.349 4.823 4.470 0.006 0.000 0.292 149 S C 0.573 175.055 174.600 -0.197 0.000 1.126 149 S CA -0.706 57.336 58.200 -0.263 0.000 0.881 149 S CB 1.177 64.163 63.200 -0.355 0.000 1.132 149 S HN 0.641 8.951 8.310 -0.000 0.000 0.492 150 F N 0.215 120.109 119.950 -0.094 0.000 2.250 150 F HA 0.153 4.683 4.527 0.006 0.000 0.301 150 F C 2.187 177.967 175.800 -0.034 0.000 1.077 150 F CA 0.857 58.846 58.000 -0.017 0.000 1.348 150 F CB -1.103 37.787 39.000 -0.182 0.000 1.040 150 F HN 0.646 8.946 8.300 -0.000 0.000 0.509 151 A N 0.689 123.052 122.820 -0.762 0.000 1.969 151 A HA -0.155 4.168 4.320 0.006 0.000 0.218 151 A C 2.032 179.493 177.584 -0.206 0.000 1.169 151 A CA 1.704 53.461 52.037 -0.467 0.000 0.635 151 A CB -0.944 17.714 19.000 -0.570 0.000 0.810 151 A HN 0.480 8.630 8.150 -0.000 0.000 0.445 152 D N -0.976 119.292 120.400 -0.220 0.000 2.097 152 D HA -0.175 4.469 4.640 0.006 0.000 0.195 152 D C 1.672 177.865 176.300 -0.178 0.000 0.989 152 D CA 1.588 55.499 54.000 -0.147 0.000 0.827 152 D CB -0.308 40.329 40.800 -0.272 0.000 0.966 152 D HN 0.611 8.981 8.370 -0.000 0.000 0.456 153 Y N 1.056 121.321 120.300 -0.058 0.000 2.181 153 Y HA -0.143 4.411 4.550 0.006 0.000 0.288 153 Y C 2.296 178.166 175.900 -0.050 0.000 1.146 153 Y CA 0.819 58.881 58.100 -0.064 0.000 1.164 153 Y CB -0.616 37.790 38.460 -0.091 0.000 0.982 153 Y HN -0.052 8.228 8.280 -0.000 0.000 0.515 154 N N 0.399 119.155 118.700 0.095 0.000 2.106 154 N HA -0.145 4.599 4.740 0.006 0.000 0.188 154 N C 1.810 177.297 175.510 -0.038 0.000 1.029 154 N CA 0.924 53.993 53.050 0.031 0.000 0.848 154 N CB -0.472 38.038 38.487 0.039 0.000 1.007 154 N HN 0.297 8.677 8.380 -0.000 0.000 0.423 155 L N 0.374 121.545 121.223 -0.086 0.000 2.046 155 L HA -0.019 4.325 4.340 0.006 0.000 0.208 155 L C 2.081 178.907 176.870 -0.073 0.000 1.077 155 L CA 1.299 56.027 54.840 -0.187 0.000 0.747 155 L CB -1.047 40.876 42.059 -0.227 0.000 0.896 155 L HN 0.234 8.464 8.230 -0.000 0.000 0.432 156 L N -0.066 121.169 121.223 0.019 0.000 2.012 156 L HA -0.255 4.089 4.340 0.006 0.000 0.210 156 L C 2.186 179.071 176.870 0.026 0.000 1.073 156 L CA 2.392 57.246 54.840 0.023 0.000 0.748 156 L CB -1.049 40.986 42.059 -0.041 0.000 0.891 156 L HN 0.531 8.761 8.230 -0.000 0.000 0.431 157 D N -1.145 119.277 120.400 0.036 0.000 2.097 157 D HA -0.251 4.393 4.640 0.006 0.000 0.195 157 D C 2.191 178.496 176.300 0.009 0.000 0.989 157 D CA 1.486 55.517 54.000 0.052 0.000 0.827 157 D CB -0.182 40.656 40.800 0.063 0.000 0.966 157 D HN 0.310 8.680 8.370 -0.000 0.000 0.456 158 L N 0.091 121.297 121.223 -0.027 0.000 2.013 158 L HA -0.137 4.207 4.340 0.006 0.000 0.212 158 L C 2.175 179.090 176.870 0.075 0.000 1.073 158 L CA 1.551 56.381 54.840 -0.016 0.000 0.753 158 L CB -0.409 41.578 42.059 -0.121 0.000 0.890 158 L HN 0.206 8.436 8.230 -0.000 0.000 0.432 159 L N -1.572 119.653 121.223 0.003 0.000 2.056 159 L HA -0.218 4.126 4.340 0.006 0.000 0.207 159 L C 2.480 179.407 176.870 0.096 0.000 1.078 159 L CA 1.117 55.984 54.840 0.045 0.000 0.749 159 L CB -0.587 41.489 42.059 0.029 0.000 0.901 159 L HN 0.290 8.520 8.230 -0.000 0.000 0.433 160 L N 0.250 121.518 121.223 0.075 0.000 2.017 160 L HA -0.225 4.118 4.340 0.006 0.000 0.208 160 L C 2.592 179.506 176.870 0.073 0.000 1.073 160 L CA 1.570 56.462 54.840 0.086 0.000 0.745 160 L CB -0.552 41.572 42.059 0.108 0.000 0.894 160 L HN 0.354 8.584 8.230 -0.000 0.000 0.432 161 I N -3.323 117.254 120.570 0.012 0.000 2.493 161 I HA -0.233 3.941 4.170 0.006 0.000 0.254 161 I C 2.154 178.209 176.117 -0.103 0.000 1.160 161 I CA 1.468 62.712 61.300 -0.093 0.000 1.445 161 I CB -0.604 37.205 38.000 -0.318 0.000 1.086 161 I HN 0.200 8.410 8.210 -0.000 0.000 0.433 162 H N 1.257 120.323 119.070 -0.007 0.000 2.470 162 H HA 0.031 4.591 4.556 0.006 0.000 0.289 162 H C 2.060 177.459 175.328 0.117 0.000 1.033 162 H CA 1.378 57.484 56.048 0.097 0.000 1.331 162 H CB 0.067 29.887 29.762 0.097 0.000 1.414 162 H HN 0.443 8.723 8.280 -0.000 0.000 0.545 163 E N 0.007 120.317 120.200 0.184 0.000 2.153 163 E HA -0.136 4.217 4.350 0.006 0.000 0.194 163 E C 2.015 178.685 176.600 0.115 0.000 0.988 163 E CA 1.204 57.688 56.400 0.140 0.000 0.811 163 E CB 0.118 29.885 29.700 0.112 0.000 0.746 163 E HN 0.255 8.615 8.360 -0.000 0.000 0.466 164 V N 1.094 121.069 119.914 0.101 0.000 2.379 164 V HA -0.209 3.915 4.120 0.006 0.000 0.245 164 V C 2.233 178.389 176.094 0.103 0.000 1.044 164 V CA 1.155 63.507 62.300 0.087 0.000 1.036 164 V CB -0.288 31.577 31.823 0.070 0.000 0.664 164 V HN 0.207 8.397 8.190 -0.000 0.000 0.453 165 L N 0.490 121.789 121.223 0.127 0.000 2.056 165 L HA 0.156 4.499 4.340 0.006 0.000 0.207 165 L C 1.291 178.247 176.870 0.142 0.000 1.078 165 L CA 2.103 57.030 54.840 0.146 0.000 0.749 165 L CB -0.324 41.835 42.059 0.167 0.000 0.901 165 L HN 0.244 8.474 8.230 -0.000 0.000 0.433 166 A N -0.419 122.501 122.820 0.167 0.000 2.893 166 A HA 0.588 4.911 4.320 0.006 0.000 0.333 166 A C -2.539 175.124 177.584 0.131 0.000 1.152 166 A CA -1.216 50.912 52.037 0.151 0.000 0.782 166 A CB -0.258 18.858 19.000 0.193 0.000 1.108 166 A HN 0.074 8.224 8.150 -0.000 0.000 0.469 167 P HA 0.244 4.664 4.420 -0.000 0.000 0.261 167 P C 1.186 178.533 177.300 0.078 0.000 1.183 167 P CA 2.249 65.400 63.100 0.085 0.000 0.761 167 P CB 0.699 32.438 31.700 0.066 0.000 0.785 168 G N 2.504 111.351 108.800 0.079 0.000 2.175 168 G HA2 -0.346 3.618 3.960 0.006 0.000 0.244 168 G HA3 -0.346 3.618 3.960 0.006 0.000 0.244 168 G C 1.102 176.050 174.900 0.081 0.000 0.982 168 G CA 0.099 45.238 45.100 0.065 0.000 0.641 168 G HN 0.691 8.981 8.290 -0.000 0.000 0.527 169 C N -0.340 119.033 119.300 0.123 0.000 2.422 169 C HA 0.404 4.868 4.460 0.006 0.000 0.286 169 C C 2.351 177.485 174.990 0.240 0.000 1.412 169 C CA 1.138 60.258 59.018 0.169 0.000 1.786 169 C CB -1.152 26.709 27.740 0.202 0.000 1.835 169 C HN 0.459 8.689 8.230 -0.000 0.000 0.533 170 L N 0.570 121.917 121.223 0.206 0.000 2.607 170 L HA 0.140 4.483 4.340 0.006 0.000 0.228 170 L C 1.789 178.746 176.870 0.146 0.000 1.123 170 L CA 0.295 55.301 54.840 0.278 0.000 0.890 170 L CB -0.540 41.644 42.059 0.209 0.000 1.103 170 L HN 0.167 8.397 8.230 -0.000 0.000 0.468 171 D N 1.587 122.012 120.400 0.040 0.000 2.182 171 D HA -0.171 4.473 4.640 0.006 0.000 0.201 171 D C 2.117 178.342 176.300 -0.126 0.000 0.986 171 D CA 1.487 55.472 54.000 -0.026 0.000 0.847 171 D CB 0.205 40.989 40.800 -0.027 0.000 0.942 171 D HN 0.312 8.682 8.370 -0.000 0.000 0.467 172 A N -0.440 122.186 122.820 -0.323 0.000 2.206 172 A HA 0.038 4.362 4.320 0.006 0.000 0.211 172 A C 0.136 177.328 177.584 -0.653 0.000 1.158 172 A CA 0.133 51.827 52.037 -0.572 0.000 0.761 172 A CB -0.232 18.264 19.000 -0.840 0.000 0.801 172 A HN 0.056 8.206 8.150 -0.000 0.000 0.473 173 F N -0.052 119.904 119.950 0.010 0.000 2.443 173 F HA 0.340 4.871 4.527 0.006 0.000 0.369 173 F C -1.719 174.087 175.800 0.010 0.000 1.090 173 F CA -2.672 55.332 58.000 0.007 0.000 1.129 173 F CB 1.323 40.329 39.000 0.011 0.000 1.367 173 F HN -0.011 8.289 8.300 -0.000 0.000 0.465 174 P HA -0.157 4.263 4.420 -0.000 0.000 0.217 174 P C 1.620 178.972 177.300 0.087 0.000 1.150 174 P CA 1.462 64.609 63.100 0.080 0.000 0.832 174 P CB 0.613 32.339 31.700 0.043 0.000 0.787 175 L N -1.193 120.083 121.223 0.089 0.000 2.027 175 L HA -0.106 4.238 4.340 0.006 0.000 0.206 175 L C 2.891 179.807 176.870 0.077 0.000 1.074 175 L CA 1.152 56.026 54.840 0.057 0.000 0.745 175 L CB -1.085 40.983 42.059 0.015 0.000 0.898 175 L HN -0.112 8.118 8.230 -0.000 0.000 0.433 176 L N -0.773 120.499 121.223 0.083 0.000 2.046 176 L HA -0.200 4.144 4.340 0.006 0.000 0.208 176 L C 2.785 179.757 176.870 0.170 0.000 1.077 176 L CA 1.068 55.965 54.840 0.096 0.000 0.747 176 L CB -0.487 41.608 42.059 0.059 0.000 0.896 176 L HN 0.202 8.432 8.230 -0.000 0.000 0.432 177 S N -0.082 115.707 115.700 0.149 0.000 2.353 177 S HA -0.223 4.251 4.470 0.006 0.000 0.222 177 S C 2.170 176.827 174.600 0.094 0.000 1.035 177 S CA 1.417 59.687 58.200 0.117 0.000 1.025 177 S CB -0.362 62.895 63.200 0.095 0.000 0.902 177 S HN 0.517 8.827 8.310 -0.000 0.000 0.440 178 A N 0.256 123.129 122.820 0.087 0.000 1.933 178 A HA -0.110 4.213 4.320 0.006 0.000 0.218 178 A C 1.951 179.575 177.584 0.068 0.000 1.175 178 A CA 1.596 53.668 52.037 0.058 0.000 0.628 178 A CB -0.928 18.097 19.000 0.042 0.000 0.814 178 A HN 0.617 8.767 8.150 -0.000 0.000 0.444 179 Y N 0.595 120.872 120.300 -0.037 0.000 2.145 179 Y HA -0.196 4.357 4.550 0.006 0.000 0.286 179 Y C 2.302 178.173 175.900 -0.048 0.000 1.145 179 Y CA 2.037 60.099 58.100 -0.062 0.000 1.148 179 Y CB -0.381 38.044 38.460 -0.058 0.000 0.981 179 Y HN 0.062 8.342 8.280 -0.000 0.000 0.507 180 V N 0.272 120.209 119.914 0.039 0.000 2.287 180 V HA -0.298 3.826 4.120 0.006 0.000 0.248 180 V C 2.627 178.673 176.094 -0.080 0.000 1.053 180 V CA 2.065 64.335 62.300 -0.050 0.000 1.027 180 V CB -1.583 30.270 31.823 0.051 0.000 0.646 180 V HN 0.649 8.839 8.190 -0.000 0.000 0.447 181 G N -0.712 108.068 108.800 -0.034 0.000 2.418 181 G HA2 -0.303 3.661 3.960 0.006 0.000 0.217 181 G HA3 -0.303 3.661 3.960 0.006 0.000 0.217 181 G C 1.730 176.590 174.900 -0.066 0.000 1.158 181 G CA 1.018 46.097 45.100 -0.034 0.000 0.771 181 G HN 0.434 8.724 8.290 -0.000 0.000 0.545 182 R N -0.223 120.219 120.500 -0.097 0.000 2.062 182 R HA 0.120 4.464 4.340 0.006 0.000 0.231 182 R C 2.613 178.822 176.300 -0.151 0.000 1.136 182 R CA 0.957 56.985 56.100 -0.121 0.000 0.948 182 R CB -0.368 29.846 30.300 -0.144 0.000 0.845 182 R HN 0.359 8.629 8.270 -0.000 0.000 0.430 183 L N 0.151 121.225 121.223 -0.248 0.000 2.083 183 L HA -0.134 4.210 4.340 0.006 0.000 0.209 183 L C 2.319 179.117 176.870 -0.120 0.000 1.083 183 L CA 1.278 55.980 54.840 -0.229 0.000 0.752 183 L CB -0.288 41.517 42.059 -0.424 0.000 0.899 183 L HN 0.246 8.476 8.230 -0.000 0.000 0.433 184 S N -0.136 115.499 115.700 -0.109 0.000 2.447 184 S HA -0.068 4.405 4.470 0.006 0.000 0.233 184 S C 1.918 176.499 174.600 -0.031 0.000 1.006 184 S CA 0.982 59.148 58.200 -0.056 0.000 0.957 184 S CB -0.080 63.091 63.200 -0.048 0.000 0.773 184 S HN 0.486 8.796 8.310 -0.000 0.000 0.507 185 A N 1.129 123.928 122.820 -0.035 0.000 2.178 185 A HA 0.184 4.508 4.320 0.006 0.000 0.211 185 A C 0.879 178.462 177.584 -0.002 0.000 1.157 185 A CA -0.159 51.867 52.037 -0.017 0.000 0.780 185 A CB -0.074 18.912 19.000 -0.022 0.000 0.828 185 A HN 0.330 8.480 8.150 -0.000 0.000 0.476 186 R N 0.658 121.159 120.500 0.002 0.000 2.480 186 R HA 0.089 4.433 4.340 0.006 0.000 0.303 186 R C -1.778 174.544 176.300 0.037 0.000 0.985 186 R CA -0.997 55.119 56.100 0.027 0.000 1.051 186 R CB 0.105 30.432 30.300 0.046 0.000 0.935 186 R HN 0.171 8.441 8.270 -0.000 0.000 0.410 187 P HA -0.271 4.149 4.420 -0.000 0.000 0.217 187 P C 0.446 177.778 177.300 0.054 0.000 1.162 187 P CA 1.602 64.726 63.100 0.039 0.000 0.901 187 P CB 0.215 31.937 31.700 0.036 0.000 0.793 188 K N -1.366 119.072 120.400 0.063 0.000 2.097 188 K HA -0.113 4.211 4.320 0.006 0.000 0.205 188 K C 2.012 178.678 176.600 0.110 0.000 1.050 188 K CA 0.934 57.270 56.287 0.081 0.000 0.938 188 K CB -0.830 31.712 32.500 0.070 0.000 0.718 188 K HN 0.044 8.294 8.250 -0.000 0.000 0.442 189 L N 2.106 123.387 121.223 0.097 0.000 2.056 189 L HA -0.138 4.205 4.340 0.006 0.000 0.207 189 L C 2.231 179.164 176.870 0.104 0.000 1.078 189 L CA 1.777 56.687 54.840 0.116 0.000 0.749 189 L CB -0.451 41.668 42.059 0.099 0.000 0.901 189 L HN 0.028 8.258 8.230 -0.000 0.000 0.433 190 K N -0.703 119.732 120.400 0.058 0.000 2.044 190 K HA -0.220 4.104 4.320 0.006 0.000 0.210 190 K C 1.972 178.593 176.600 0.035 0.000 1.049 190 K CA 1.619 57.923 56.287 0.027 0.000 0.927 190 K CB -0.255 32.257 32.500 0.020 0.000 0.713 190 K HN 0.427 8.677 8.250 -0.000 0.000 0.443 191 A N 0.671 123.531 122.820 0.067 0.000 1.902 191 A HA -0.177 4.147 4.320 0.006 0.000 0.217 191 A C 2.011 179.653 177.584 0.097 0.000 1.181 191 A CA 1.476 53.556 52.037 0.072 0.000 0.623 191 A CB -0.816 18.233 19.000 0.083 0.000 0.818 191 A HN 0.541 8.691 8.150 -0.000 0.000 0.443 192 F N 0.599 120.549 119.950 0.000 0.000 2.102 192 F HA -0.104 4.426 4.527 0.006 0.000 0.298 192 F C 1.852 177.611 175.800 -0.068 0.000 1.105 192 F CA 1.698 59.703 58.000 0.010 0.000 1.239 192 F CB -0.312 38.711 39.000 0.039 0.000 0.991 192 F HN 0.125 8.425 8.300 -0.000 0.000 0.474 193 L N -0.100 120.986 121.223 -0.227 0.000 2.191 193 L HA -0.155 4.189 4.340 0.006 0.000 0.212 193 L C 2.563 179.292 176.870 -0.236 0.000 1.103 193 L CA 0.993 55.511 54.840 -0.537 0.000 0.769 193 L CB -0.989 40.846 42.059 -0.372 0.000 0.908 193 L HN 0.285 8.515 8.230 -0.000 0.000 0.438 194 A N -0.535 122.219 122.820 -0.111 0.000 2.123 194 A HA 0.009 4.333 4.320 0.006 0.000 0.214 194 A C 1.418 178.984 177.584 -0.029 0.000 1.152 194 A CA 0.497 52.513 52.037 -0.034 0.000 0.728 194 A CB -0.268 18.725 19.000 -0.012 0.000 0.814 194 A HN 0.421 8.571 8.150 -0.000 0.000 0.464 195 S N 0.152 115.807 115.700 -0.076 0.000 2.576 195 S HA 0.264 4.738 4.470 0.006 0.000 0.276 195 S C -1.313 173.261 174.600 -0.043 0.000 1.339 195 S CA -0.665 57.500 58.200 -0.058 0.000 1.039 195 S CB 0.802 63.960 63.200 -0.070 0.000 0.902 195 S HN 0.196 8.506 8.310 -0.000 0.000 0.516 196 P HA -0.155 4.265 4.420 -0.000 0.000 0.219 196 P C 1.228 178.517 177.300 -0.018 0.000 1.146 196 P CA 1.210 64.301 63.100 -0.014 0.000 0.808 196 P CB 0.034 31.729 31.700 -0.008 0.000 0.779 197 E N -1.267 118.922 120.200 -0.020 0.000 2.171 197 E HA -0.233 4.121 4.350 0.006 0.000 0.197 197 E C 1.853 178.454 176.600 0.001 0.000 0.997 197 E CA 1.021 57.429 56.400 0.012 0.000 0.810 197 E CB -0.314 29.416 29.700 0.051 0.000 0.738 197 E HN 0.259 8.619 8.360 -0.000 0.000 0.467 198 Y N -0.587 119.547 120.300 -0.277 0.000 2.284 198 Y HA -0.006 4.548 4.550 0.007 0.000 0.293 198 Y C 2.008 177.828 175.900 -0.134 0.000 1.140 198 Y CA 0.811 58.734 58.100 -0.294 0.000 1.153 198 Y CB -0.153 37.913 38.460 -0.656 0.000 1.114 198 Y HN -0.153 8.127 8.280 -0.000 0.000 0.521 199 V N 1.546 121.451 119.914 -0.014 0.000 2.392 199 V HA -0.301 3.823 4.120 0.006 0.000 0.249 199 V C 1.263 177.297 176.094 -0.099 0.000 1.059 199 V CA 2.196 64.469 62.300 -0.046 0.000 1.051 199 V CB -0.676 31.168 31.823 0.035 0.000 0.658 199 V HN 0.463 8.653 8.190 -0.000 0.000 0.455 200 N N -0.217 118.440 118.700 -0.071 0.000 2.398 200 N HA 0.183 4.927 4.740 0.006 0.000 0.188 200 N C 0.198 175.674 175.510 -0.057 0.000 1.122 200 N CA 0.250 53.269 53.050 -0.052 0.000 0.866 200 N CB 0.025 38.497 38.487 -0.025 0.000 0.970 200 N HN 0.396 8.776 8.380 -0.000 0.000 0.462 201 L N 2.261 123.428 121.223 -0.093 0.000 2.312 201 L HA 0.378 4.722 4.340 0.006 0.000 0.281 201 L C -1.972 174.837 176.870 -0.102 0.000 1.070 201 L CA -1.743 53.054 54.840 -0.072 0.000 0.805 201 L CB 1.325 43.356 42.059 -0.045 0.000 1.174 201 L HN -0.152 8.078 8.230 -0.000 0.000 0.434 202 P HA 0.147 4.567 4.420 -0.000 0.000 0.274 202 P C 0.826 178.099 177.300 -0.045 0.000 1.231 202 P CA -0.265 62.799 63.100 -0.060 0.000 0.790 202 P CB 1.294 32.968 31.700 -0.045 0.000 0.951 203 I N -0.033 120.511 120.570 -0.044 0.000 2.226 203 I HA -0.156 4.018 4.170 0.006 0.000 0.245 203 I C 1.185 177.346 176.117 0.074 0.000 1.100 203 I CA 1.499 62.802 61.300 0.005 0.000 1.374 203 I CB -0.342 37.673 38.000 0.026 0.000 1.057 203 I HN 0.383 8.593 8.210 -0.000 0.000 0.413 204 N N -0.280 118.439 118.700 0.032 0.000 2.545 204 N HA 0.272 5.016 4.740 0.006 0.000 0.289 204 N C 0.569 176.104 175.510 0.040 0.000 1.279 204 N CA -0.095 52.992 53.050 0.061 0.000 0.824 204 N CB 1.273 39.679 38.487 -0.135 0.000 1.395 204 N HN -0.022 8.358 8.380 -0.000 0.000 0.526 205 G N -0.403 108.486 108.800 0.148 0.000 2.985 205 G HA2 -0.115 3.849 3.960 0.006 0.000 0.209 205 G HA3 -0.115 3.849 3.960 0.006 0.000 0.209 205 G C 0.626 175.536 174.900 0.018 0.000 1.165 205 G CA 0.088 45.218 45.100 0.050 0.000 0.776 205 G HN 0.627 8.917 8.290 -0.000 0.000 0.541 206 N N -0.834 117.853 118.700 -0.022 0.000 2.200 206 N HA 0.197 4.941 4.740 0.006 0.000 0.224 206 N C 1.316 176.733 175.510 -0.156 0.000 1.179 206 N CA 0.142 53.142 53.050 -0.084 0.000 0.877 206 N CB 0.076 38.510 38.487 -0.088 0.000 1.072 206 N HN 0.259 8.639 8.380 -0.000 0.000 0.519 207 G N 0.340 109.048 108.800 -0.154 0.000 2.155 207 G HA2 -0.314 3.650 3.960 0.006 0.000 0.257 207 G HA3 -0.314 3.650 3.960 0.006 0.000 0.257 207 G C -0.408 174.348 174.900 -0.239 0.000 0.983 207 G CA 0.453 45.456 45.100 -0.161 0.000 0.676 207 G HN 0.497 8.787 8.290 -0.000 0.000 0.528 208 K N 0.202 120.397 120.400 -0.341 0.000 2.156 208 K HA 0.659 4.983 4.320 0.006 0.000 0.254 208 K C 0.397 176.768 176.600 -0.381 0.000 0.950 208 K CA -0.433 55.545 56.287 -0.514 0.000 0.849 208 K CB 1.416 33.435 32.500 -0.802 0.000 1.100 208 K HN 0.639 8.889 8.250 -0.000 0.000 0.434 209 Q N 0.000 119.621 119.800 -0.298 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.759 55.803 -0.074 0.000 1.022 209 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 209 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481