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 3h6r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTHNPD PGVGGEYATV EGARQPVQAE PNTPPFFERQ DATA SEQUENCE IWQVTRNADG QYTIKYQGLN APFEYGFSYD QLEPNAPVIA GDPKEYILQL DATA SEQUENCE VPSTADVYII RAPIQRVGVD VEVGVQGNTL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE 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 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 A N 0.209 123.081 122.820 0.088 0.000 3.040 2 A HA 0.231 4.559 4.320 0.013 0.000 0.279 2 A C 0.479 178.111 177.584 0.080 0.000 1.380 2 A CA 0.732 52.809 52.037 0.066 0.000 0.734 2 A CB -1.747 17.281 19.000 0.047 0.000 1.061 2 A HN 1.612 9.762 8.150 -0.000 0.000 0.446 3 S N -2.277 113.489 115.700 0.110 0.000 2.918 3 S HA 0.022 4.500 4.470 0.013 0.000 0.837 3 S C -0.271 174.386 174.600 0.096 0.000 0.719 3 S CA 0.116 58.386 58.200 0.116 0.000 1.551 3 S CB -1.200 62.056 63.200 0.093 0.000 1.093 3 S HN 2.247 10.557 8.310 -0.000 0.000 0.622 4 L N 5.268 126.488 121.223 -0.005 0.000 2.628 4 L HA 0.275 4.622 4.340 0.013 0.000 0.274 4 L C 0.791 177.692 176.870 0.051 0.000 1.209 4 L CA 1.054 55.811 54.840 -0.138 0.000 0.930 4 L CB 0.180 41.764 42.059 -0.791 0.000 1.183 4 L HN 0.669 8.899 8.230 -0.000 0.000 0.492 5 E N 3.403 123.679 120.200 0.127 0.000 2.398 5 E HA 0.046 4.404 4.350 0.013 0.000 0.263 5 E C -0.461 176.292 176.600 0.254 0.000 1.046 5 E CA -0.545 55.960 56.400 0.175 0.000 0.908 5 E CB 0.390 30.193 29.700 0.170 0.000 0.963 5 E HN 0.564 8.924 8.360 -0.000 0.000 0.431 6 D N 0.913 121.434 120.400 0.202 0.000 2.449 6 D HA 0.331 4.979 4.640 0.013 0.000 0.236 6 D C 0.359 176.815 176.300 0.260 0.000 1.149 6 D CA 0.905 55.039 54.000 0.224 0.000 0.878 6 D CB 0.985 41.858 40.800 0.122 0.000 1.198 6 D HN 0.583 8.953 8.370 -0.000 0.000 0.446 7 G N -0.068 108.920 108.800 0.312 0.000 2.343 7 G HA2 0.272 4.240 3.960 0.013 0.000 0.289 7 G HA3 0.272 4.240 3.960 0.013 0.000 0.289 7 G C -1.181 173.798 174.900 0.133 0.000 1.295 7 G CA -0.805 44.370 45.100 0.125 0.000 0.869 7 G HN 0.385 8.675 8.290 -0.000 0.000 0.522 8 T N 0.706 115.190 114.554 -0.117 0.000 2.799 8 T HA 0.708 5.066 4.350 0.013 0.000 0.286 8 T C -1.115 173.464 174.700 -0.201 0.000 0.973 8 T CA 0.282 62.369 62.100 -0.021 0.000 1.035 8 T CB 0.667 69.511 68.868 -0.039 0.000 0.932 8 T HN 0.395 8.635 8.240 -0.000 0.000 0.469 9 Y N 0.432 120.822 120.300 0.149 0.000 2.644 9 Y HA 0.576 5.138 4.550 0.020 0.000 0.338 9 Y C 0.494 176.494 175.900 0.167 0.000 1.119 9 Y CA -1.487 56.714 58.100 0.167 0.000 1.060 9 Y CB 1.743 40.334 38.460 0.219 0.000 1.294 9 Y HN 0.287 8.567 8.280 -0.000 0.000 0.472 10 R N 0.936 121.638 120.500 0.338 0.000 2.668 10 R HA 0.679 5.026 4.340 0.013 0.000 0.279 10 R C -1.834 174.585 176.300 0.198 0.000 0.976 10 R CA -1.126 55.159 56.100 0.309 0.000 0.978 10 R CB 1.599 32.079 30.300 0.299 0.000 1.133 10 R HN 0.398 8.668 8.270 -0.000 0.000 0.484 11 L N 2.280 123.580 121.223 0.129 0.000 2.343 11 L HA 0.431 4.778 4.340 0.013 0.000 0.278 11 L C -0.123 176.869 176.870 0.204 0.000 0.996 11 L CA -0.146 54.629 54.840 -0.107 0.000 0.831 11 L CB 1.450 43.187 42.059 -0.537 0.000 1.232 11 L HN 0.383 8.613 8.230 -0.000 0.000 0.413 12 R N 2.645 123.174 120.500 0.048 0.000 2.393 12 R HA 0.813 5.161 4.340 0.013 0.000 0.310 12 R C -0.448 175.621 176.300 -0.385 0.000 0.968 12 R CA -0.640 55.235 56.100 -0.376 0.000 0.867 12 R CB 1.460 31.360 30.300 -0.666 0.000 1.124 12 R HN 0.722 8.992 8.270 -0.000 0.000 0.450 13 A N 4.365 126.783 122.820 -0.670 0.000 2.492 13 A HA 0.388 4.716 4.320 0.013 0.000 0.254 13 A C 0.148 177.309 177.584 -0.704 0.000 1.091 13 A CA -0.150 51.180 52.037 -1.178 0.000 0.768 13 A CB 0.084 18.538 19.000 -0.909 0.000 1.028 13 A HN 0.674 8.824 8.150 -0.000 0.000 0.498 14 V N 0.150 119.654 119.914 -0.685 0.000 3.065 14 V HA 0.974 5.102 4.120 0.013 0.000 0.312 14 V C -0.137 175.747 176.094 -0.350 0.000 1.412 14 V CA -0.013 62.055 62.300 -0.386 0.000 1.039 14 V CB 1.367 33.040 31.823 -0.251 0.000 1.077 14 V HN 1.415 9.605 8.190 -0.000 0.000 0.473 15 T N -3.387 111.034 114.554 -0.222 0.000 2.865 15 T HA 0.493 4.850 4.350 0.013 0.000 0.294 15 T C 0.906 175.531 174.700 -0.124 0.000 1.119 15 T CA 0.235 62.221 62.100 -0.190 0.000 1.007 15 T CB 1.153 69.923 68.868 -0.163 0.000 1.225 15 T HN 1.597 9.837 8.240 -0.000 0.000 0.515 16 T N -1.622 112.861 114.554 -0.119 0.000 2.821 16 T HA -0.121 4.237 4.350 0.013 0.000 0.267 16 T C 1.448 176.208 174.700 0.100 0.000 1.046 16 T CA 1.339 63.420 62.100 -0.031 0.000 1.139 16 T CB -0.993 67.858 68.868 -0.029 0.000 0.871 16 T HN 0.812 9.052 8.240 -0.000 0.000 0.454 17 H N 0.668 119.686 119.070 -0.088 0.000 2.502 17 H HA 0.185 4.748 4.556 0.013 0.000 0.283 17 H C 0.683 175.971 175.328 -0.066 0.000 1.015 17 H CA 0.563 56.570 56.048 -0.068 0.000 1.298 17 H CB 0.183 29.911 29.762 -0.057 0.000 1.411 17 H HN 0.308 8.588 8.280 -0.000 0.000 0.556 18 N N 0.127 118.849 118.700 0.037 0.000 2.752 18 N HA 0.062 4.810 4.740 0.013 0.000 0.260 18 N C -2.210 173.269 175.510 -0.051 0.000 1.562 18 N CA -1.969 51.073 53.050 -0.013 0.000 0.788 18 N CB 0.779 39.253 38.487 -0.022 0.000 1.192 18 N HN -0.018 8.362 8.380 -0.000 0.000 0.503 19 P HA 0.076 4.496 4.420 -0.000 0.000 0.229 19 P C -0.402 176.865 177.300 -0.054 0.000 1.160 19 P CA 0.901 63.963 63.100 -0.062 0.000 0.777 19 P CB 0.492 32.160 31.700 -0.054 0.000 0.814 20 D N 0.398 120.774 120.400 -0.041 0.000 2.552 20 D HA 0.213 4.861 4.640 0.013 0.000 0.285 20 D C -2.163 174.123 176.300 -0.024 0.000 1.206 20 D CA -2.056 51.928 54.000 -0.026 0.000 0.826 20 D CB 0.553 41.346 40.800 -0.011 0.000 1.179 20 D HN 0.036 8.406 8.370 -0.000 0.000 0.508 21 P HA 0.346 4.766 4.420 -0.000 0.000 0.275 21 P C 0.701 177.996 177.300 -0.008 0.000 1.266 21 P CA -0.387 62.695 63.100 -0.030 0.000 0.793 21 P CB 0.742 32.410 31.700 -0.054 0.000 1.074 22 G N -0.497 108.303 108.800 -0.000 0.000 2.516 22 G HA2 0.404 4.372 3.960 0.013 0.000 0.276 22 G HA3 0.404 4.372 3.960 0.013 0.000 0.276 22 G C 0.110 175.031 174.900 0.035 0.000 1.390 22 G CA -0.489 44.621 45.100 0.018 0.000 1.050 22 G HN 0.537 8.827 8.290 -0.000 0.000 0.519 23 V N -1.467 118.477 119.914 0.049 0.000 3.032 23 V HA 0.553 4.681 4.120 0.013 0.000 0.307 23 V C 1.133 177.275 176.094 0.079 0.000 1.097 23 V CA 0.534 62.880 62.300 0.077 0.000 1.191 23 V CB 0.080 31.944 31.823 0.067 0.000 0.964 23 V HN 2.410 10.600 8.190 -0.000 0.000 0.494 24 G N 1.569 110.445 108.800 0.127 0.000 2.408 24 G HA2 0.494 4.462 3.960 0.013 0.000 0.204 24 G HA3 0.494 4.462 3.960 0.013 0.000 0.204 24 G C 0.632 175.632 174.900 0.166 0.000 1.186 24 G CA 0.096 45.273 45.100 0.130 0.000 1.139 24 G HN 3.048 11.338 8.290 -0.000 0.000 0.563 25 G N -0.851 107.995 108.800 0.077 0.000 2.760 25 G HA2 0.468 4.436 3.960 0.013 0.000 0.246 25 G HA3 0.468 4.436 3.960 0.013 0.000 0.246 25 G C -0.328 174.595 174.900 0.038 0.000 1.359 25 G CA 0.997 46.088 45.100 -0.015 0.000 0.861 25 G HN 2.246 10.536 8.290 -0.000 0.000 0.541 26 E N -1.086 119.045 120.200 -0.116 0.000 2.248 26 E HA 0.701 5.058 4.350 0.013 0.000 0.267 26 E C -1.540 174.991 176.600 -0.115 0.000 0.877 26 E CA -1.071 55.329 56.400 0.000 0.000 0.759 26 E CB 1.827 31.508 29.700 -0.032 0.000 1.182 26 E HN 0.552 8.912 8.360 -0.000 0.000 0.418 27 Y N 0.784 121.126 120.300 0.069 0.000 2.487 27 Y HA 0.526 5.085 4.550 0.014 0.000 0.337 27 Y C 0.391 176.401 175.900 0.183 0.000 1.076 27 Y CA -1.195 57.001 58.100 0.160 0.000 1.115 27 Y CB 1.919 40.463 38.460 0.140 0.000 1.235 27 Y HN 0.762 9.042 8.280 -0.000 0.000 0.468 28 A N 1.530 124.563 122.820 0.354 0.000 2.520 28 A HA 0.489 4.817 4.320 0.013 0.000 0.245 28 A C -0.286 177.565 177.584 0.446 0.000 1.072 28 A CA 0.225 52.383 52.037 0.201 0.000 0.761 28 A CB -0.438 18.439 19.000 -0.205 0.000 1.004 28 A HN 0.693 8.843 8.150 -0.000 0.000 0.499 29 T N 2.835 117.583 114.554 0.323 0.000 2.937 29 T HA 0.457 4.815 4.350 0.013 0.000 0.297 29 T C -0.114 174.681 174.700 0.158 0.000 0.991 29 T CA -0.524 61.720 62.100 0.239 0.000 0.990 29 T CB 1.078 69.996 68.868 0.084 0.000 0.991 29 T HN 0.678 8.918 8.240 -0.000 0.000 0.440 30 V N 2.372 122.271 119.914 -0.024 0.000 2.843 30 V HA 0.360 4.488 4.120 0.013 0.000 0.305 30 V C 0.577 176.578 176.094 -0.154 0.000 1.065 30 V CA -0.161 62.021 62.300 -0.198 0.000 1.116 30 V CB 0.505 31.846 31.823 -0.803 0.000 0.968 30 V HN 0.855 9.045 8.190 -0.000 0.000 0.487 31 E N 2.263 122.397 120.200 -0.109 0.000 3.428 31 E HA 0.421 4.779 4.350 0.013 0.000 0.191 31 E C 0.372 176.926 176.600 -0.078 0.000 0.980 31 E CA 0.445 56.807 56.400 -0.063 0.000 1.305 31 E CB 1.064 30.751 29.700 -0.021 0.000 1.105 31 E HN 1.239 9.599 8.360 -0.000 0.000 0.455 32 G N 0.818 109.545 108.800 -0.122 0.000 2.697 32 G HA2 0.106 4.073 3.960 0.013 0.000 0.684 32 G HA3 0.106 4.073 3.960 0.013 0.000 0.684 32 G C -0.270 174.504 174.900 -0.210 0.000 1.274 32 G CA -0.610 44.418 45.100 -0.119 0.000 0.806 32 G HN 0.306 8.596 8.290 -0.000 0.000 0.644 33 A N 2.335 124.985 122.820 -0.283 0.000 2.546 33 A HA 0.580 4.908 4.320 0.013 0.000 0.243 33 A C 1.674 178.999 177.584 -0.432 0.000 1.063 33 A CA 1.392 53.019 52.037 -0.683 0.000 0.757 33 A CB -0.029 18.637 19.000 -0.557 0.000 0.991 33 A HN 1.934 10.084 8.150 -0.000 0.000 0.503 34 R N -0.432 119.796 120.500 -0.453 0.000 3.953 34 R HA -0.134 4.214 4.340 0.013 0.000 0.340 34 R C -0.159 176.080 176.300 -0.101 0.000 1.195 34 R CA 1.428 57.422 56.100 -0.177 0.000 0.929 34 R CB -1.760 28.484 30.300 -0.095 0.000 1.402 34 R HN 0.906 9.176 8.270 -0.000 0.000 0.540 35 Q N -0.018 119.712 119.800 -0.116 0.000 2.297 35 Q HA 0.496 4.844 4.340 0.013 0.000 0.269 35 Q C -2.280 173.685 176.000 -0.060 0.000 1.051 35 Q CA -2.108 53.654 55.803 -0.068 0.000 0.869 35 Q CB 1.464 30.164 28.738 -0.064 0.000 1.346 35 Q HN -0.135 8.135 8.270 -0.000 0.000 0.457 36 P HA 0.029 4.449 4.420 -0.000 0.000 0.268 36 P C -0.624 176.629 177.300 -0.077 0.000 1.205 36 P CA 0.004 63.067 63.100 -0.061 0.000 0.771 36 P CB 0.507 32.178 31.700 -0.049 0.000 0.858 37 V N 4.174 124.011 119.914 -0.128 0.000 2.607 37 V HA 0.144 4.272 4.120 0.013 0.000 0.289 37 V C 0.593 176.620 176.094 -0.112 0.000 1.053 37 V CA 0.073 62.303 62.300 -0.117 0.000 0.996 37 V CB 0.665 32.326 31.823 -0.271 0.000 0.995 37 V HN 0.505 8.695 8.190 -0.000 0.000 0.476 38 Q N 1.949 121.722 119.800 -0.045 0.000 2.378 38 Q HA 0.747 5.094 4.340 0.013 0.000 0.276 38 Q C -0.638 175.359 176.000 -0.005 0.000 1.083 38 Q CA -0.899 54.882 55.803 -0.036 0.000 0.856 38 Q CB 2.473 31.192 28.738 -0.032 0.000 1.383 38 Q HN 0.798 9.068 8.270 -0.000 0.000 0.458 39 A N 1.825 124.643 122.820 -0.004 0.000 2.253 39 A HA 0.479 4.806 4.320 0.013 0.000 0.316 39 A C -0.548 177.000 177.584 -0.060 0.000 1.327 39 A CA -0.401 51.654 52.037 0.030 0.000 0.917 39 A CB 0.511 19.536 19.000 0.041 0.000 1.162 39 A HN 0.507 8.657 8.150 -0.000 0.000 0.535 40 E N 2.206 122.349 120.200 -0.096 0.000 2.359 40 E HA 0.527 4.885 4.350 0.013 0.000 0.266 40 E C -2.845 173.663 176.600 -0.154 0.000 0.920 40 E CA -1.950 54.240 56.400 -0.350 0.000 0.788 40 E CB 1.566 30.720 29.700 -0.911 0.000 1.279 40 E HN 0.330 8.690 8.360 -0.000 0.000 0.438 41 P HA 0.110 4.530 4.420 -0.000 0.000 0.274 41 P C -0.053 177.321 177.300 0.123 0.000 1.256 41 P CA -0.378 62.762 63.100 0.066 0.000 0.795 41 P CB 0.448 32.194 31.700 0.077 0.000 1.038 42 N N 0.468 119.251 118.700 0.138 0.000 3.245 42 N HA 0.095 4.843 4.740 0.013 0.000 0.296 42 N C -0.949 174.610 175.510 0.083 0.000 1.254 42 N CA -0.072 52.969 53.050 -0.014 0.000 1.190 42 N CB -0.978 37.486 38.487 -0.038 0.000 1.460 42 N HN 0.338 8.718 8.380 -0.000 0.000 0.538 43 T N -1.684 112.982 114.554 0.187 0.000 2.908 43 T HA 0.460 4.818 4.350 0.013 0.000 0.290 43 T C -1.813 172.984 174.700 0.162 0.000 1.034 43 T CA -1.948 60.252 62.100 0.167 0.000 1.010 43 T CB 1.950 70.940 68.868 0.205 0.000 1.068 43 T HN -0.144 8.096 8.240 -0.000 0.000 0.481 44 P HA -0.095 4.325 4.420 -0.000 0.000 0.218 44 P C -1.489 175.836 177.300 0.042 0.000 1.152 44 P CA 1.414 64.533 63.100 0.032 0.000 0.857 44 P CB -1.113 30.576 31.700 -0.020 0.000 0.787 45 P HA -0.100 4.320 4.420 -0.000 0.000 0.218 45 P C 0.991 178.148 177.300 -0.238 0.000 1.149 45 P CA 1.175 64.145 63.100 -0.216 0.000 0.817 45 P CB -0.377 31.059 31.700 -0.438 0.000 0.785 46 F N -3.015 116.983 119.950 0.080 0.000 2.754 46 F HA 0.182 4.717 4.527 0.014 0.000 0.297 46 F C 1.987 177.836 175.800 0.082 0.000 1.122 46 F CA -0.224 57.817 58.000 0.068 0.000 1.400 46 F CB -1.003 38.036 39.000 0.066 0.000 1.117 46 F HN -0.188 8.112 8.300 -0.000 0.000 0.587 47 F N 1.604 121.629 119.950 0.125 0.000 2.091 47 F HA -0.237 4.299 4.527 0.015 0.000 0.299 47 F C 2.291 178.131 175.800 0.067 0.000 1.103 47 F CA 1.744 59.785 58.000 0.067 0.000 1.228 47 F CB -0.023 38.986 39.000 0.015 0.000 0.984 47 F HN -0.153 8.147 8.300 -0.000 0.000 0.477 48 E N 0.135 120.407 120.200 0.121 0.000 2.268 48 E HA -0.123 4.235 4.350 0.013 0.000 0.195 48 E C 2.049 178.677 176.600 0.047 0.000 0.995 48 E CA 0.725 57.145 56.400 0.034 0.000 0.836 48 E CB -0.332 29.429 29.700 0.102 0.000 0.763 48 E HN 0.514 8.874 8.360 -0.000 0.000 0.491 49 R N 0.271 120.801 120.500 0.050 0.000 2.310 49 R HA 0.080 4.428 4.340 0.013 0.000 0.202 49 R C 1.278 177.510 176.300 -0.112 0.000 0.933 49 R CA 0.228 56.311 56.100 -0.028 0.000 1.054 49 R CB 0.220 30.503 30.300 -0.028 0.000 0.985 49 R HN 0.215 8.485 8.270 -0.000 0.000 0.489 50 Q N -0.040 119.695 119.800 -0.108 0.000 2.219 50 Q HA 0.164 4.512 4.340 0.013 0.000 0.209 50 Q C -0.576 175.356 176.000 -0.114 0.000 0.854 50 Q CA -0.122 55.669 55.803 -0.020 0.000 0.960 50 Q CB 0.771 29.497 28.738 -0.020 0.000 1.116 50 Q HN 0.027 8.297 8.270 -0.000 0.000 0.500 51 I N 0.673 121.042 120.570 -0.336 0.000 2.331 51 I HA 0.199 4.376 4.170 0.013 0.000 0.292 51 I C -0.872 175.029 176.117 -0.360 0.000 0.998 51 I CA -0.749 60.393 61.300 -0.263 0.000 1.267 51 I CB 0.315 38.136 38.000 -0.299 0.000 1.386 51 I HN 0.023 8.233 8.210 -0.000 0.000 0.476 52 W N 4.837 126.162 121.300 0.042 0.000 2.819 52 W HA 0.587 5.259 4.660 0.021 0.000 0.337 52 W C -0.288 176.279 176.519 0.081 0.000 1.077 52 W CA -0.876 56.506 57.345 0.060 0.000 1.226 52 W CB 0.974 30.432 29.460 -0.004 0.000 1.419 52 W HN 0.268 8.448 8.180 -0.000 0.000 0.502 53 Q N 1.922 121.879 119.800 0.261 0.000 2.303 53 Q HA 0.578 4.926 4.340 0.013 0.000 0.257 53 Q C -1.440 174.703 176.000 0.238 0.000 0.941 53 Q CA -0.305 55.618 55.803 0.200 0.000 0.931 53 Q CB 1.243 30.036 28.738 0.092 0.000 1.215 53 Q HN 0.390 8.660 8.270 -0.000 0.000 0.437 54 V N 4.552 124.636 119.914 0.284 0.000 2.384 54 V HA 0.597 4.725 4.120 0.013 0.000 0.287 54 V C -0.466 175.769 176.094 0.235 0.000 1.020 54 V CA -0.540 61.896 62.300 0.227 0.000 0.850 54 V CB 1.818 33.734 31.823 0.155 0.000 0.987 54 V HN 0.889 9.079 8.190 -0.000 0.000 0.436 55 T N 5.153 119.831 114.554 0.207 0.000 2.879 55 T HA 0.410 4.768 4.350 0.013 0.000 0.290 55 T C -0.258 174.427 174.700 -0.026 0.000 0.993 55 T CA -0.578 61.588 62.100 0.111 0.000 0.975 55 T CB 1.447 70.343 68.868 0.047 0.000 0.981 55 T HN 0.611 8.851 8.240 -0.000 0.000 0.439 56 R N 2.911 123.261 120.500 -0.251 0.000 2.389 56 R HA 0.279 4.627 4.340 0.013 0.000 0.295 56 R C -0.274 175.813 176.300 -0.355 0.000 1.075 56 R CA -0.436 55.223 56.100 -0.736 0.000 1.005 56 R CB 0.337 30.208 30.300 -0.716 0.000 0.987 56 R HN 0.500 8.770 8.270 -0.000 0.000 0.452 57 N N 1.639 120.148 118.700 -0.319 0.000 2.458 57 N HA 0.153 4.901 4.740 0.013 0.000 0.271 57 N C 0.658 176.075 175.510 -0.155 0.000 1.210 57 N CA 0.085 53.030 53.050 -0.174 0.000 0.978 57 N CB 1.213 39.626 38.487 -0.123 0.000 1.206 57 N HN 0.675 9.055 8.380 -0.000 0.000 0.536 58 A N 0.151 122.911 122.820 -0.100 0.000 2.032 58 A HA -0.201 4.127 4.320 0.013 0.000 0.221 58 A C 1.402 178.940 177.584 -0.076 0.000 1.165 58 A CA 1.603 53.594 52.037 -0.078 0.000 0.645 58 A CB -0.379 18.590 19.000 -0.053 0.000 0.807 58 A HN 0.619 8.769 8.150 -0.000 0.000 0.453 59 D N -1.357 118.995 120.400 -0.081 0.000 2.221 59 D HA 0.041 4.689 4.640 0.013 0.000 0.204 59 D C 1.641 177.896 176.300 -0.075 0.000 0.982 59 D CA 1.712 55.671 54.000 -0.068 0.000 0.857 59 D CB -0.233 40.526 40.800 -0.068 0.000 0.934 59 D HN 0.681 9.051 8.370 -0.000 0.000 0.475 60 G N -0.255 108.468 108.800 -0.128 0.000 2.176 60 G HA2 -0.257 3.711 3.960 0.013 0.000 0.232 60 G HA3 -0.257 3.711 3.960 0.013 0.000 0.232 60 G C 0.306 175.110 174.900 -0.159 0.000 0.986 60 G CA 0.106 45.123 45.100 -0.138 0.000 0.643 60 G HN 0.396 8.686 8.290 -0.000 0.000 0.522 61 Q N -1.013 118.699 119.800 -0.147 0.000 2.180 61 Q HA 0.723 5.071 4.340 0.013 0.000 0.241 61 Q C -0.920 174.979 176.000 -0.170 0.000 0.970 61 Q CA -0.647 55.132 55.803 -0.039 0.000 0.919 61 Q CB 1.183 29.919 28.738 -0.002 0.000 1.222 61 Q HN 0.328 8.598 8.270 -0.000 0.000 0.482 62 Y N -0.340 119.956 120.300 -0.006 0.000 2.477 62 Y HA 0.300 4.851 4.550 0.002 0.000 0.347 62 Y C -0.031 175.906 175.900 0.062 0.000 0.981 62 Y CA -0.790 57.305 58.100 -0.008 0.000 1.033 62 Y CB 2.196 40.612 38.460 -0.073 0.000 1.245 62 Y HN 0.554 8.834 8.280 -0.000 0.000 0.455 63 T N 0.415 115.085 114.554 0.193 0.000 2.902 63 T HA 0.771 5.129 4.350 0.013 0.000 0.283 63 T C -0.570 174.220 174.700 0.150 0.000 1.009 63 T CA -0.661 61.549 62.100 0.184 0.000 1.051 63 T CB 1.081 70.013 68.868 0.107 0.000 0.999 63 T HN 0.473 8.713 8.240 -0.000 0.000 0.474 64 I N 2.144 122.777 120.570 0.105 0.000 2.495 64 I HA 0.341 4.519 4.170 0.013 0.000 0.277 64 I C -0.082 176.182 176.117 0.244 0.000 1.045 64 I CA -0.749 60.528 61.300 -0.038 0.000 1.135 64 I CB 1.108 38.673 38.000 -0.725 0.000 1.241 64 I HN 0.515 8.725 8.210 -0.000 0.000 0.469 65 K N 4.069 124.675 120.400 0.344 0.000 2.156 65 K HA 0.424 4.752 4.320 0.013 0.000 0.250 65 K C -1.095 175.755 176.600 0.416 0.000 0.955 65 K CA -0.945 55.579 56.287 0.395 0.000 0.855 65 K CB 2.187 34.795 32.500 0.181 0.000 1.101 65 K HN 0.261 8.511 8.250 -0.000 0.000 0.434 66 Y N 2.039 122.419 120.300 0.133 0.000 2.425 66 Y HA 0.085 4.642 4.550 0.012 0.000 0.347 66 Y C -0.042 175.787 175.900 -0.117 0.000 0.976 66 Y CA -0.572 57.383 58.100 -0.241 0.000 1.190 66 Y CB 0.931 39.165 38.460 -0.377 0.000 1.136 66 Y HN 0.492 8.772 8.280 -0.000 0.000 0.517 67 Q N 5.159 124.617 119.800 -0.570 0.000 3.181 67 Q HA 0.332 4.680 4.340 0.013 0.000 0.293 67 Q C 0.212 175.804 176.000 -0.680 0.000 1.406 67 Q CA 0.207 55.740 55.803 -0.449 0.000 1.026 67 Q CB -0.184 28.398 28.738 -0.259 0.000 1.630 67 Q HN 0.979 9.249 8.270 -0.000 0.000 0.553 68 G N 1.124 109.434 108.800 -0.816 0.000 3.223 68 G HA2 0.305 4.272 3.960 0.013 0.000 0.198 68 G HA3 0.305 4.272 3.960 0.013 0.000 0.198 68 G C 0.409 175.203 174.900 -0.177 0.000 1.980 68 G CA 0.257 45.013 45.100 -0.573 0.000 0.828 68 G HN 0.746 9.036 8.290 -0.000 0.000 0.680 69 L N -3.058 118.156 121.223 -0.016 0.000 4.368 69 L HA 0.457 4.805 4.340 0.013 0.000 0.430 69 L C -0.343 176.569 176.870 0.070 0.000 1.098 69 L CA -0.210 54.637 54.840 0.011 0.000 1.557 69 L CB -0.193 41.868 42.059 0.005 0.000 1.638 69 L HN 0.134 8.364 8.230 -0.000 0.000 0.622 70 N N 3.109 121.902 118.700 0.154 0.000 3.167 70 N HA 0.546 5.294 4.740 0.013 0.000 0.318 70 N C 0.013 175.649 175.510 0.210 0.000 1.268 70 N CA 0.822 53.998 53.050 0.210 0.000 1.197 70 N CB 0.272 38.931 38.487 0.287 0.000 1.464 70 N HN 0.573 8.953 8.380 -0.000 0.000 0.555 71 A N 0.351 123.213 122.820 0.069 0.000 2.434 71 A HA -0.064 4.264 4.320 0.013 0.000 0.686 71 A C -1.943 175.593 177.584 -0.080 0.000 0.138 71 A CA -0.982 51.032 52.037 -0.040 0.000 0.025 71 A CB -0.510 18.369 19.000 -0.201 0.000 3.973 71 A HN 0.280 8.430 8.150 -0.000 0.000 0.548 72 P HA 0.113 4.533 4.420 -0.000 0.000 0.215 72 P C 0.752 178.029 177.300 -0.038 0.000 1.157 72 P CA 0.823 63.907 63.100 -0.027 0.000 0.869 72 P CB 0.086 31.796 31.700 0.017 0.000 0.781 73 F N 3.676 123.548 119.950 -0.130 0.000 2.556 73 F HA 0.025 4.560 4.527 0.014 0.000 0.344 73 F C 1.549 177.204 175.800 -0.241 0.000 1.255 73 F CA -0.647 57.275 58.000 -0.129 0.000 1.091 73 F CB -0.083 38.856 39.000 -0.101 0.000 1.325 73 F HN -0.007 8.293 8.300 -0.000 0.000 0.627 74 E N 3.523 123.542 120.200 -0.302 0.000 2.973 74 E HA -0.027 4.331 4.350 0.013 0.000 0.279 74 E C -1.275 175.137 176.600 -0.313 0.000 1.473 74 E CA -0.092 56.126 56.400 -0.302 0.000 1.251 74 E CB 0.333 29.947 29.700 -0.143 0.000 1.063 74 E HN 0.419 8.779 8.360 -0.000 0.000 0.685 75 Y N -2.078 118.290 120.300 0.112 0.000 2.545 75 Y HA 0.653 5.210 4.550 0.011 0.000 0.348 75 Y C 0.539 176.586 175.900 0.245 0.000 1.002 75 Y CA -0.159 58.039 58.100 0.164 0.000 1.039 75 Y CB 2.468 41.032 38.460 0.172 0.000 1.271 75 Y HN 0.828 9.108 8.280 -0.000 0.000 0.467 76 G N 0.286 109.375 108.800 0.481 0.000 2.548 76 G HA2 0.382 4.350 3.960 0.013 0.000 0.301 76 G HA3 0.382 4.350 3.960 0.013 0.000 0.301 76 G C -1.791 173.427 174.900 0.530 0.000 1.349 76 G CA -1.032 44.397 45.100 0.548 0.000 0.792 76 G HN 0.413 8.703 8.290 -0.000 0.000 0.481 77 F N 1.320 121.388 119.950 0.198 0.000 2.593 77 F HA 0.373 4.905 4.527 0.007 0.000 0.393 77 F C 1.204 177.169 175.800 0.274 0.000 1.037 77 F CA 1.158 59.202 58.000 0.073 0.000 1.195 77 F CB 0.814 39.683 39.000 -0.218 0.000 1.034 77 F HN 0.468 8.768 8.300 -0.000 0.000 0.552 78 S N 3.572 119.485 115.700 0.355 0.000 2.819 78 S HA 0.770 5.248 4.470 0.013 0.000 0.299 78 S C -1.736 173.097 174.600 0.389 0.000 1.192 78 S CA -0.586 57.775 58.200 0.268 0.000 0.847 78 S CB 1.516 64.796 63.200 0.134 0.000 1.224 78 S HN 0.503 8.813 8.310 -0.000 0.000 0.537 79 Y N -0.527 119.896 120.300 0.205 0.000 2.565 79 Y HA 0.591 5.146 4.550 0.008 0.000 0.330 79 Y C -0.283 175.664 175.900 0.077 0.000 1.150 79 Y CA -0.935 57.262 58.100 0.162 0.000 1.055 79 Y CB 0.057 38.515 38.460 -0.003 0.000 1.337 79 Y HN 0.459 8.739 8.280 -0.000 0.000 0.457 80 D N 1.218 121.813 120.400 0.324 0.000 2.454 80 D HA -0.023 4.625 4.640 0.013 0.000 0.247 80 D C -0.115 176.338 176.300 0.255 0.000 1.143 80 D CA 1.068 55.199 54.000 0.218 0.000 0.972 80 D CB 0.090 40.971 40.800 0.135 0.000 1.070 80 D HN 0.775 9.145 8.370 -0.000 0.000 0.433 81 Q N 0.762 120.654 119.800 0.153 0.000 2.257 81 Q HA 0.465 4.813 4.340 0.013 0.000 0.255 81 Q C -0.838 175.129 176.000 -0.056 0.000 0.920 81 Q CA -0.657 55.182 55.803 0.061 0.000 0.927 81 Q CB 1.993 30.752 28.738 0.036 0.000 1.229 81 Q HN 0.001 8.271 8.270 -0.000 0.000 0.433 82 L N 2.682 123.774 121.223 -0.219 0.000 2.315 82 L HA 0.444 4.792 4.340 0.013 0.000 0.278 82 L C -1.190 175.660 176.870 -0.032 0.000 1.088 82 L CA 0.289 54.885 54.840 -0.407 0.000 0.899 82 L CB 0.155 41.739 42.059 -0.791 0.000 1.277 82 L HN 0.825 9.055 8.230 -0.000 0.000 0.431 83 E N 4.489 124.716 120.200 0.045 0.000 2.393 83 E HA 0.548 4.906 4.350 0.013 0.000 0.273 83 E C -2.639 173.862 176.600 -0.164 0.000 0.918 83 E CA -2.283 54.070 56.400 -0.078 0.000 0.773 83 E CB 1.938 31.574 29.700 -0.107 0.000 1.275 83 E HN 0.246 8.606 8.360 -0.000 0.000 0.451 84 P HA -0.024 4.396 4.420 -0.000 0.000 0.258 84 P C -0.641 176.583 177.300 -0.127 0.000 1.172 84 P CA 0.735 63.533 63.100 -0.503 0.000 0.762 84 P CB 0.198 31.552 31.700 -0.576 0.000 0.764 85 N N -0.310 118.407 118.700 0.028 0.000 2.936 85 N HA -0.207 4.541 4.740 0.013 0.000 0.236 85 N C 0.213 175.764 175.510 0.068 0.000 0.930 85 N CA 1.339 54.411 53.050 0.036 0.000 0.966 85 N CB -1.702 36.772 38.487 -0.021 0.000 1.090 85 N HN 0.565 8.945 8.380 -0.000 0.000 0.592 86 A N 1.423 124.320 122.820 0.128 0.000 2.555 86 A HA 0.310 4.638 4.320 0.013 0.000 0.233 86 A C -1.653 176.043 177.584 0.186 0.000 1.060 86 A CA -0.180 51.954 52.037 0.161 0.000 0.759 86 A CB 0.025 19.151 19.000 0.209 0.000 0.995 86 A HN 0.128 8.278 8.150 -0.000 0.000 0.506 87 P HA 0.259 4.679 4.420 -0.000 0.000 0.277 87 P C -0.516 176.812 177.300 0.046 0.000 1.240 87 P CA -0.253 62.858 63.100 0.019 0.000 0.798 87 P CB 0.818 32.518 31.700 0.000 0.000 0.979 88 V N 3.882 123.658 119.914 -0.231 0.000 2.508 88 V HA 0.108 4.235 4.120 0.013 0.000 0.281 88 V C 0.800 176.819 176.094 -0.126 0.000 1.041 88 V CA 0.062 62.194 62.300 -0.280 0.000 1.016 88 V CB 0.043 31.421 31.823 -0.743 0.000 0.984 88 V HN 0.357 8.547 8.190 -0.000 0.000 0.478 89 I N 3.594 124.185 120.570 0.035 0.000 2.562 89 I HA 0.489 4.667 4.170 0.013 0.000 0.301 89 I C 0.575 176.714 176.117 0.036 0.000 1.003 89 I CA -0.673 60.642 61.300 0.025 0.000 1.127 89 I CB 1.749 39.798 38.000 0.083 0.000 1.304 89 I HN 0.630 8.840 8.210 -0.000 0.000 0.446 90 A N 4.442 127.268 122.820 0.010 0.000 2.671 90 A HA 0.630 4.957 4.320 0.013 0.000 0.306 90 A C 0.528 178.127 177.584 0.026 0.000 1.473 90 A CA 0.140 52.219 52.037 0.070 0.000 1.155 90 A CB -0.638 18.348 19.000 -0.024 0.000 1.123 90 A HN 1.011 9.161 8.150 -0.000 0.000 0.545 91 G N 0.541 109.450 108.800 0.183 0.000 3.107 91 G HA2 0.485 4.453 3.960 0.013 0.000 0.233 91 G HA3 0.485 4.453 3.960 0.013 0.000 0.233 91 G C -1.323 173.759 174.900 0.304 0.000 1.168 91 G CA -0.610 44.627 45.100 0.227 0.000 0.801 91 G HN 0.380 8.670 8.290 -0.000 0.000 0.605 92 D N 2.537 123.062 120.400 0.208 0.000 2.402 92 D HA 0.289 4.936 4.640 0.013 0.000 0.268 92 D C -2.140 174.218 176.300 0.096 0.000 1.294 92 D CA -0.490 53.596 54.000 0.143 0.000 0.945 92 D CB 0.596 41.452 40.800 0.092 0.000 1.112 92 D HN -0.076 8.294 8.370 -0.000 0.000 0.517 93 P HA -0.093 4.327 4.420 -0.000 0.000 0.259 93 P C 0.108 177.437 177.300 0.048 0.000 1.163 93 P CA 0.387 63.569 63.100 0.136 0.000 0.760 93 P CB 0.563 32.332 31.700 0.114 0.000 0.762 94 K N 2.691 123.125 120.400 0.056 0.000 2.168 94 K HA 0.371 4.699 4.320 0.013 0.000 0.239 94 K C 0.225 176.696 176.600 -0.214 0.000 0.999 94 K CA -0.730 55.451 56.287 -0.177 0.000 0.900 94 K CB 1.272 33.525 32.500 -0.413 0.000 1.111 94 K HN 0.443 8.693 8.250 -0.000 0.000 0.452 95 E N 0.927 120.925 120.200 -0.337 0.000 2.197 95 E HA 0.269 4.627 4.350 0.013 0.000 0.281 95 E C -1.021 175.295 176.600 -0.474 0.000 0.995 95 E CA -0.366 55.891 56.400 -0.237 0.000 0.808 95 E CB 0.918 30.546 29.700 -0.120 0.000 1.093 95 E HN 0.288 8.648 8.360 -0.000 0.000 0.394 96 Y N 1.015 121.378 120.300 0.105 0.000 2.570 96 Y HA 0.433 4.986 4.550 0.004 0.000 0.345 96 Y C 0.062 176.030 175.900 0.113 0.000 1.014 96 Y CA -0.867 57.301 58.100 0.114 0.000 1.063 96 Y CB 1.314 39.836 38.460 0.103 0.000 1.272 96 Y HN 0.360 8.640 8.280 -0.000 0.000 0.477 97 I N 3.344 124.060 120.570 0.243 0.000 2.331 97 I HA 0.272 4.450 4.170 0.013 0.000 0.292 97 I C -0.899 175.308 176.117 0.150 0.000 0.998 97 I CA -0.372 61.035 61.300 0.177 0.000 1.267 97 I CB 0.775 38.846 38.000 0.119 0.000 1.386 97 I HN 0.283 8.493 8.210 -0.000 0.000 0.476 98 L N 6.902 128.168 121.223 0.073 0.000 2.265 98 L HA 0.409 4.757 4.340 0.013 0.000 0.289 98 L C -0.138 176.805 176.870 0.123 0.000 1.033 98 L CA -0.386 54.415 54.840 -0.065 0.000 0.814 98 L CB 1.161 42.828 42.059 -0.653 0.000 1.203 98 L HN 0.599 8.829 8.230 -0.000 0.000 0.423 99 Q N 3.982 123.894 119.800 0.187 0.000 2.431 99 Q HA 0.270 4.618 4.340 0.013 0.000 0.249 99 Q C -0.768 175.275 176.000 0.072 0.000 1.025 99 Q CA -1.039 54.847 55.803 0.139 0.000 0.835 99 Q CB 1.448 30.229 28.738 0.071 0.000 1.207 99 Q HN 0.521 8.791 8.270 -0.000 0.000 0.490 100 L N 4.462 125.668 121.223 -0.028 0.000 2.601 100 L HA 0.012 4.360 4.340 0.013 0.000 0.277 100 L C -0.921 175.793 176.870 -0.260 0.000 1.219 100 L CA 0.740 55.310 54.840 -0.450 0.000 0.915 100 L CB 0.750 42.598 42.059 -0.352 0.000 1.160 100 L HN 0.424 8.654 8.230 -0.000 0.000 0.494 101 V N 8.224 127.963 119.914 -0.291 0.000 2.530 101 V HA 0.255 4.383 4.120 0.013 0.000 0.282 101 V C -1.856 174.155 176.094 -0.138 0.000 1.048 101 V CA -1.416 60.787 62.300 -0.161 0.000 0.997 101 V CB 0.911 32.657 31.823 -0.129 0.000 0.987 101 V HN 0.789 8.979 8.190 -0.000 0.000 0.477 102 P HA 0.065 4.485 4.420 -0.000 0.000 0.266 102 P C 0.603 177.862 177.300 -0.069 0.000 1.195 102 P CA 1.152 64.208 63.100 -0.073 0.000 0.768 102 P CB 0.575 32.243 31.700 -0.052 0.000 0.838 103 S N -0.239 115.424 115.700 -0.063 0.000 2.659 103 S HA -0.150 4.328 4.470 0.013 0.000 0.264 103 S C 0.290 174.856 174.600 -0.058 0.000 1.310 103 S CA 1.133 59.301 58.200 -0.053 0.000 1.262 103 S CB -2.739 60.433 63.200 -0.046 0.000 1.548 103 S HN 0.797 9.107 8.310 -0.000 0.000 0.657 104 T N -2.063 112.440 114.554 -0.084 0.000 2.942 104 T HA 0.915 5.273 4.350 0.013 0.000 0.289 104 T C 0.774 175.409 174.700 -0.108 0.000 1.044 104 T CA -0.149 61.898 62.100 -0.089 0.000 1.023 104 T CB 1.650 70.450 68.868 -0.114 0.000 1.123 104 T HN 1.378 9.618 8.240 -0.000 0.000 0.512 105 A N 0.385 123.158 122.820 -0.077 0.000 2.382 105 A HA 0.367 4.695 4.320 0.013 0.000 0.228 105 A C 0.947 178.496 177.584 -0.059 0.000 1.217 105 A CA 0.491 52.493 52.037 -0.060 0.000 0.923 105 A CB 0.012 19.014 19.000 0.004 0.000 0.979 105 A HN 0.892 9.042 8.150 -0.000 0.000 0.515 106 D N -1.366 118.994 120.400 -0.067 0.000 2.563 106 D HA 0.217 4.865 4.640 0.013 0.000 0.256 106 D C -0.495 175.854 176.300 0.082 0.000 1.400 106 D CA -0.015 54.027 54.000 0.070 0.000 0.800 106 D CB -0.455 40.452 40.800 0.179 0.000 1.145 106 D HN -0.010 8.360 8.370 -0.000 0.000 0.501 107 V N 1.235 121.047 119.914 -0.170 0.000 2.435 107 V HA 0.511 4.639 4.120 0.013 0.000 0.290 107 V C -1.132 174.771 176.094 -0.319 0.000 1.030 107 V CA -0.482 61.788 62.300 -0.050 0.000 0.881 107 V CB 1.054 32.837 31.823 -0.066 0.000 0.983 107 V HN 0.037 8.227 8.190 -0.000 0.000 0.445 108 Y N 3.497 123.856 120.300 0.098 0.000 2.477 108 Y HA 0.596 5.148 4.550 0.004 0.000 0.347 108 Y C 0.066 176.051 175.900 0.140 0.000 0.981 108 Y CA -0.794 57.316 58.100 0.017 0.000 1.033 108 Y CB 1.799 40.127 38.460 -0.220 0.000 1.245 108 Y HN 0.441 8.721 8.280 -0.000 0.000 0.455 109 I N 4.046 124.749 120.570 0.221 0.000 2.428 109 I HA 0.250 4.428 4.170 0.013 0.000 0.289 109 I C -0.417 175.843 176.117 0.237 0.000 1.019 109 I CA -0.228 61.197 61.300 0.208 0.000 1.351 109 I CB 0.783 38.833 38.000 0.083 0.000 1.412 109 I HN 0.440 8.650 8.210 -0.000 0.000 0.513 110 I N 6.953 127.684 120.570 0.268 0.000 2.306 110 I HA 0.308 4.486 4.170 0.013 0.000 0.288 110 I C -0.127 176.124 176.117 0.224 0.000 1.036 110 I CA -0.427 60.971 61.300 0.163 0.000 1.221 110 I CB 0.352 38.330 38.000 -0.038 0.000 1.385 110 I HN 0.469 8.679 8.210 -0.000 0.000 0.472 111 R N 5.173 125.827 120.500 0.257 0.000 2.346 111 R HA 0.720 5.068 4.340 0.013 0.000 0.311 111 R C -0.387 176.122 176.300 0.348 0.000 0.983 111 R CA -0.687 55.566 56.100 0.255 0.000 0.880 111 R CB 1.793 32.185 30.300 0.153 0.000 1.100 111 R HN 0.637 8.907 8.270 -0.000 0.000 0.453 112 A N 5.124 128.123 122.820 0.298 0.000 2.280 112 A HA 0.413 4.741 4.320 0.013 0.000 0.320 112 A C -2.227 175.359 177.584 0.003 0.000 1.366 112 A CA -1.869 50.275 52.037 0.179 0.000 0.938 112 A CB 0.262 19.341 19.000 0.131 0.000 1.157 112 A HN 0.433 8.583 8.150 -0.000 0.000 0.536 113 P HA 0.231 4.651 4.420 -0.000 0.000 0.264 113 P C -0.346 176.913 177.300 -0.070 0.000 1.183 113 P CA 0.520 63.601 63.100 -0.032 0.000 0.763 113 P CB 0.488 32.173 31.700 -0.024 0.000 0.807 114 I N 1.579 122.103 120.570 -0.076 0.000 3.181 114 I HA 0.163 4.341 4.170 0.013 0.000 0.311 114 I C -0.416 175.671 176.117 -0.049 0.000 1.287 114 I CA -0.843 60.405 61.300 -0.087 0.000 0.958 114 I CB 2.370 40.273 38.000 -0.162 0.000 1.294 114 I HN 0.143 8.353 8.210 -0.000 0.000 0.467 115 Q N 3.193 122.976 119.800 -0.029 0.000 2.211 115 Q HA 0.314 4.662 4.340 0.013 0.000 0.231 115 Q C -0.804 175.196 176.000 0.000 0.000 0.865 115 Q CA -0.078 55.718 55.803 -0.011 0.000 0.997 115 Q CB 0.341 29.077 28.738 -0.004 0.000 1.101 115 Q HN 0.214 8.484 8.270 -0.000 0.000 0.468 116 R N 0.571 121.072 120.500 0.000 0.000 2.229 116 R HA 0.292 4.640 4.340 0.013 0.000 0.332 116 R C -0.529 175.781 176.300 0.016 0.000 0.989 116 R CA -0.485 55.628 56.100 0.021 0.000 0.842 116 R CB 1.443 31.774 30.300 0.052 0.000 1.119 116 R HN 0.025 8.295 8.270 -0.000 0.000 0.456 117 V N 2.153 122.078 119.914 0.019 0.000 2.763 117 V HA 0.042 4.170 4.120 0.013 0.000 0.306 117 V C 1.487 177.597 176.094 0.027 0.000 1.059 117 V CA 1.553 63.864 62.300 0.018 0.000 1.138 117 V CB 1.131 32.965 31.823 0.017 0.000 0.940 117 V HN 1.137 9.327 8.190 -0.000 0.000 0.489 118 G N 3.406 112.221 108.800 0.026 0.000 2.166 118 G HA2 -0.192 3.776 3.960 0.013 0.000 0.260 118 G HA3 -0.192 3.776 3.960 0.013 0.000 0.260 118 G C -0.106 174.824 174.900 0.049 0.000 0.986 118 G CA 0.259 45.380 45.100 0.036 0.000 0.683 118 G HN 0.885 9.175 8.290 -0.000 0.000 0.527 119 V N -0.544 119.393 119.914 0.040 0.000 2.769 119 V HA 0.748 4.875 4.120 0.013 0.000 0.312 119 V C -0.595 175.498 176.094 -0.001 0.000 1.061 119 V CA -0.767 61.559 62.300 0.044 0.000 0.931 119 V CB 2.199 34.054 31.823 0.053 0.000 1.010 119 V HN 0.242 8.432 8.190 -0.000 0.000 0.433 120 D N 1.566 121.979 120.400 0.023 0.000 2.629 120 D HA 0.580 5.228 4.640 0.013 0.000 0.250 120 D C -1.134 175.151 176.300 -0.026 0.000 1.126 120 D CA -0.174 53.831 54.000 0.009 0.000 0.852 120 D CB 2.147 42.986 40.800 0.065 0.000 1.335 120 D HN 0.298 8.668 8.370 -0.000 0.000 0.518 121 V N 4.080 123.907 119.914 -0.144 0.000 2.370 121 V HA 0.451 4.579 4.120 0.013 0.000 0.279 121 V C -0.065 176.095 176.094 0.111 0.000 1.029 121 V CA -0.486 61.689 62.300 -0.208 0.000 0.870 121 V CB 1.363 32.860 31.823 -0.543 0.000 0.984 121 V HN 0.504 8.694 8.190 -0.000 0.000 0.451 122 E N 3.031 123.392 120.200 0.268 0.000 2.293 122 E HA 0.488 4.846 4.350 0.013 0.000 0.270 122 E C -1.288 175.504 176.600 0.319 0.000 0.879 122 E CA -0.924 55.657 56.400 0.301 0.000 0.756 122 E CB 2.792 32.648 29.700 0.260 0.000 1.208 122 E HN 0.401 8.761 8.360 -0.000 0.000 0.428 123 V N 2.512 122.580 119.914 0.257 0.000 2.485 123 V HA 0.356 4.484 4.120 0.013 0.000 0.287 123 V C 0.649 176.973 176.094 0.383 0.000 1.022 123 V CA 0.583 62.960 62.300 0.129 0.000 1.067 123 V CB 0.544 32.299 31.823 -0.114 0.000 0.967 123 V HN 0.826 9.016 8.190 -0.000 0.000 0.479 124 G N 3.800 112.749 108.800 0.249 0.000 3.135 124 G HA2 0.711 4.679 3.960 0.013 0.000 0.278 124 G HA3 0.711 4.679 3.960 0.013 0.000 0.278 124 G C -1.361 173.653 174.900 0.191 0.000 1.302 124 G CA -0.564 44.693 45.100 0.262 0.000 0.880 124 G HN 0.519 8.809 8.290 -0.000 0.000 0.574 125 V N 0.132 120.100 119.914 0.089 0.000 2.588 125 V HA 0.573 4.701 4.120 0.013 0.000 0.304 125 V C -0.648 175.451 176.094 0.009 0.000 1.042 125 V CA -0.574 61.752 62.300 0.045 0.000 0.877 125 V CB 1.616 33.442 31.823 0.006 0.000 0.996 125 V HN 0.755 8.945 8.190 -0.000 0.000 0.425 126 Q N 2.774 122.572 119.800 -0.004 0.000 2.357 126 Q HA 0.571 4.919 4.340 0.013 0.000 0.266 126 Q C 0.701 176.691 176.000 -0.017 0.000 1.021 126 Q CA 0.573 56.368 55.803 -0.013 0.000 0.784 126 Q CB 1.374 30.103 28.738 -0.015 0.000 1.243 126 Q HN 1.176 9.446 8.270 -0.000 0.000 0.465 127 G N 4.171 112.960 108.800 -0.018 0.000 2.595 127 G HA2 -0.382 3.586 3.960 0.013 0.000 0.297 127 G HA3 -0.382 3.586 3.960 0.013 0.000 0.297 127 G C 0.204 175.092 174.900 -0.021 0.000 1.181 127 G CA 0.435 45.524 45.100 -0.019 0.000 0.963 127 G HN 0.867 9.157 8.290 -0.000 0.000 0.541 128 N N 0.897 119.584 118.700 -0.021 0.000 2.291 128 N HA 0.288 5.036 4.740 0.013 0.000 0.244 128 N C -0.092 175.403 175.510 -0.024 0.000 1.216 128 N CA 0.946 53.982 53.050 -0.024 0.000 0.879 128 N CB 0.601 39.070 38.487 -0.030 0.000 1.167 128 N HN 0.598 8.978 8.380 -0.000 0.000 0.515 129 T N 1.243 115.782 114.554 -0.025 0.000 2.823 129 T HA 0.436 4.794 4.350 0.013 0.000 0.279 129 T C -0.208 174.462 174.700 -0.051 0.000 0.998 129 T CA -0.497 61.577 62.100 -0.043 0.000 0.994 129 T CB 1.785 70.627 68.868 -0.043 0.000 0.960 129 T HN -0.024 8.216 8.240 -0.000 0.000 0.448 130 L N 3.971 125.130 121.223 -0.106 0.000 2.367 130 L HA 0.563 4.911 4.340 0.013 0.000 0.275 130 L C 0.175 176.901 176.870 -0.239 0.000 1.129 130 L CA 0.202 54.943 54.840 -0.165 0.000 0.839 130 L CB 0.735 42.564 42.059 -0.384 0.000 1.133 130 L HN 0.566 8.796 8.230 -0.000 0.000 0.453 131 V N 0.256 120.040 119.914 -0.217 0.000 3.181 131 V HA 0.532 4.660 4.120 0.013 0.000 0.308 131 V C -1.146 174.784 176.094 -0.273 0.000 1.214 131 V CA -1.140 61.027 62.300 -0.222 0.000 1.053 131 V CB 1.647 33.445 31.823 -0.043 0.000 1.069 131 V HN 0.448 8.638 8.190 -0.000 0.000 0.441 132 Y N 1.505 121.861 120.300 0.093 0.000 2.365 132 Y HA 0.593 5.149 4.550 0.009 0.000 0.340 132 Y C 0.650 176.676 175.900 0.209 0.000 1.016 132 Y CA -0.272 57.919 58.100 0.152 0.000 1.196 132 Y CB 1.118 39.674 38.460 0.161 0.000 1.167 132 Y HN 0.395 8.675 8.280 -0.000 0.000 0.509 133 K N 4.264 124.860 120.400 0.328 0.000 2.235 133 K HA 0.330 4.658 4.320 0.013 0.000 0.266 133 K C -1.283 175.448 176.600 0.217 0.000 0.980 133 K CA -0.706 55.699 56.287 0.197 0.000 0.849 133 K CB 1.253 33.850 32.500 0.161 0.000 1.098 133 K HN 0.419 8.669 8.250 -0.000 0.000 0.445 134 F N 2.949 122.775 119.950 -0.206 0.000 2.411 134 F HA 0.396 4.954 4.527 0.051 0.000 0.350 134 F C 0.035 175.650 175.800 -0.309 0.000 1.114 134 F CA -0.483 57.444 58.000 -0.122 0.000 1.135 134 F CB 0.451 39.398 39.000 -0.089 0.000 1.120 134 F HN 0.323 8.623 8.300 -0.000 0.000 0.495 135 F N 3.835 123.859 119.950 0.123 0.000 2.577 135 F HA 0.543 5.071 4.527 0.002 0.000 0.318 135 F C -2.261 173.572 175.800 0.056 0.000 1.065 135 F CA -2.307 55.740 58.000 0.077 0.000 0.929 135 F CB 2.037 41.061 39.000 0.040 0.000 1.237 135 F HN 0.233 8.533 8.300 -0.000 0.000 0.468 136 P HA 0.171 4.591 4.420 -0.000 0.000 0.282 136 P C -0.676 176.702 177.300 0.130 0.000 1.249 136 P CA -0.279 62.911 63.100 0.150 0.000 0.806 136 P CB 1.816 33.582 31.700 0.111 0.000 0.984 137 V N 3.813 123.778 119.914 0.086 0.000 2.223 137 V HA 0.023 4.150 4.120 0.013 0.000 0.249 137 V C 0.938 177.060 176.094 0.047 0.000 1.233 137 V CA 0.475 62.809 62.300 0.057 0.000 1.131 137 V CB -0.703 31.144 31.823 0.040 0.000 1.298 137 V HN 0.630 8.820 8.190 -0.000 0.000 0.498 138 D N 1.754 122.184 120.400 0.050 0.000 2.398 138 D HA 0.164 4.812 4.640 0.013 0.000 0.210 138 D C 1.505 177.824 176.300 0.031 0.000 1.094 138 D CA 0.495 54.520 54.000 0.042 0.000 0.839 138 D CB 0.463 41.294 40.800 0.052 0.000 0.963 138 D HN 0.536 8.906 8.370 -0.000 0.000 0.506 139 G N 0.823 109.638 108.800 0.025 0.000 2.153 139 G HA2 -0.371 3.597 3.960 0.013 0.000 0.252 139 G HA3 -0.371 3.597 3.960 0.013 0.000 0.252 139 G C 1.165 176.077 174.900 0.021 0.000 0.994 139 G CA 1.028 46.139 45.100 0.018 0.000 0.698 139 G HN 0.675 8.965 8.290 -0.000 0.000 0.521 140 S N -0.872 114.845 115.700 0.028 0.000 2.428 140 S HA 0.330 4.808 4.470 0.013 0.000 0.230 140 S C 2.452 177.076 174.600 0.041 0.000 1.014 140 S CA 1.541 59.762 58.200 0.035 0.000 0.957 140 S CB -0.149 63.078 63.200 0.045 0.000 0.784 140 S HN 2.375 10.685 8.310 -0.000 0.000 0.499 141 G N 0.827 109.650 108.800 0.039 0.000 2.162 141 G HA2 -0.120 3.848 3.960 0.013 0.000 0.260 141 G HA3 -0.120 3.848 3.960 0.013 0.000 0.260 141 G C 0.477 175.468 174.900 0.150 0.000 0.976 141 G CA 0.101 45.242 45.100 0.068 0.000 0.655 141 G HN 1.108 9.398 8.290 -0.000 0.000 0.533 142 G N -0.481 108.364 108.800 0.075 0.000 2.664 142 G HA2 0.392 4.360 3.960 0.013 0.000 0.242 142 G HA3 0.392 4.360 3.960 0.013 0.000 0.242 142 G C 0.009 174.777 174.900 -0.220 0.000 1.225 142 G CA 0.483 45.601 45.100 0.030 0.000 0.849 142 G HN 0.324 8.614 8.290 -0.000 0.000 0.581 143 D N -0.259 119.807 120.400 -0.557 0.000 2.443 143 D HA 0.234 4.881 4.640 0.013 0.000 0.239 143 D C 0.482 176.484 176.300 -0.496 0.000 1.136 143 D CA 0.329 53.789 54.000 -0.901 0.000 0.879 143 D CB 0.503 40.872 40.800 -0.719 0.000 1.195 143 D HN 0.105 8.475 8.370 -0.000 0.000 0.443 144 R N 3.076 123.294 120.500 -0.469 0.000 2.837 144 R HA 0.496 4.844 4.340 0.013 0.000 0.271 144 R C -2.449 173.665 176.300 -0.311 0.000 0.993 144 R CA -1.832 53.941 56.100 -0.545 0.000 0.931 144 R CB 1.654 31.631 30.300 -0.538 0.000 1.206 144 R HN 0.379 8.649 8.270 -0.000 0.000 0.474 145 P HA 0.400 4.820 4.420 -0.000 0.000 0.278 145 P C -1.157 176.055 177.300 -0.147 0.000 1.238 145 P CA -0.233 62.775 63.100 -0.152 0.000 0.794 145 P CB 1.448 33.149 31.700 0.001 0.000 0.955 146 A N 2.087 124.731 122.820 -0.293 0.000 2.567 146 A HA 0.804 5.132 4.320 0.013 0.000 0.289 146 A C -2.156 175.105 177.584 -0.539 0.000 1.177 146 A CA -0.608 51.330 52.037 -0.164 0.000 0.694 146 A CB 1.147 20.109 19.000 -0.063 0.000 1.292 146 A HN 0.487 8.637 8.150 -0.000 0.000 0.425 147 W N 0.035 121.368 121.300 0.053 0.000 2.900 147 W HA 0.662 5.325 4.660 0.005 0.000 0.336 147 W C 0.129 176.730 176.519 0.136 0.000 1.064 147 W CA -0.268 57.081 57.345 0.008 0.000 1.237 147 W CB 1.656 31.061 29.460 -0.091 0.000 1.391 147 W HN 0.766 8.946 8.180 -0.000 0.000 0.468 148 R N 2.904 123.501 120.500 0.162 0.000 2.234 148 R HA 0.468 4.816 4.340 0.013 0.000 0.324 148 R C -1.113 175.357 176.300 0.282 0.000 1.054 148 R CA -0.323 55.915 56.100 0.229 0.000 0.912 148 R CB 0.353 30.711 30.300 0.097 0.000 1.030 148 R HN 0.475 8.745 8.270 -0.000 0.000 0.455 149 F N 2.948 123.017 119.950 0.198 0.000 2.391 149 F HA 0.235 4.769 4.527 0.011 0.000 0.359 149 F C 0.253 176.259 175.800 0.343 0.000 1.122 149 F CA -0.291 57.830 58.000 0.201 0.000 1.120 149 F CB 2.003 40.964 39.000 -0.066 0.000 1.142 149 F HN 0.378 8.678 8.300 -0.000 0.000 0.483 150 T N 4.150 119.013 114.554 0.516 0.000 2.770 150 T HA 0.278 4.636 4.350 0.013 0.000 0.283 150 T C -0.107 174.817 174.700 0.373 0.000 0.988 150 T CA -0.678 61.667 62.100 0.410 0.000 0.957 150 T CB 0.760 69.818 68.868 0.316 0.000 0.930 150 T HN 0.376 8.616 8.240 -0.000 0.000 0.443 151 R N 3.268 123.896 120.500 0.213 0.000 2.522 151 R HA 0.164 4.512 4.340 0.013 0.000 0.284 151 R C 0.269 176.522 176.300 -0.079 0.000 1.032 151 R CA 0.571 56.550 56.100 -0.201 0.000 1.049 151 R CB 0.257 30.454 30.300 -0.172 0.000 0.956 151 R HN 0.526 8.796 8.270 -0.000 0.000 0.422 152 E N 0.000 120.117 120.200 -0.138 0.000 2.725 152 E HA 0.000 4.358 4.350 0.013 0.000 0.291 152 E CA 0.000 56.401 56.400 0.002 0.000 0.976 152 E CB 0.000 29.752 29.700 0.086 0.000 0.812 152 E HN 0.000 8.360 8.360 -0.000 0.000 0.440