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 2xfl_1_G DATA FIRST_RESID 9 DATA SEQUENCE DSYVHRHVVT FDETNLVGNV YFAHYLHWQG HCREHFLADH APGVMAALAD DATA SEQUENCE GLALVTVDCH ADFYAEGSAF DEVEVRMMLD RLDGHRIAMS FDYVRVAPGP DATA SEQUENCE PTLLAQGRQT VACMRRAGHG LEPVEVPAEL RRALSRYAVV A 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.460 176.300 0.266 0.000 2.045 9 D CA 0.000 54.078 54.000 0.130 0.000 0.868 9 D CB 0.000 40.843 40.800 0.072 0.000 0.688 10 S N 0.580 116.462 115.700 0.304 0.000 2.564 10 S HA 0.537 5.005 4.470 -0.003 0.000 0.274 10 S C -1.301 173.368 174.600 0.115 0.000 1.124 10 S CA -0.888 57.438 58.200 0.211 0.000 0.869 10 S CB 1.172 64.409 63.200 0.061 0.000 1.105 10 S HN 0.436 8.746 8.310 0.000 0.000 0.472 11 Y N 2.166 122.185 120.300 -0.468 0.000 2.359 11 Y HA 0.530 5.079 4.550 -0.003 0.000 0.334 11 Y C -0.689 175.181 175.900 -0.050 0.000 1.058 11 Y CA -0.542 57.333 58.100 -0.374 0.000 1.244 11 Y CB 0.676 38.821 38.460 -0.525 0.000 1.187 11 Y HN 0.594 8.874 8.280 0.000 0.000 0.510 12 V N 7.657 127.283 119.914 -0.480 0.000 2.333 12 V HA 0.112 4.230 4.120 -0.003 0.000 0.274 12 V C -0.175 175.716 176.094 -0.339 0.000 1.028 12 V CA -0.656 61.475 62.300 -0.281 0.000 0.851 12 V CB 0.325 32.073 31.823 -0.125 0.000 1.000 12 V HN 0.770 8.960 8.190 0.000 0.000 0.456 13 H N 6.486 125.462 119.070 -0.157 0.000 2.552 13 H HA 0.417 4.971 4.556 -0.003 0.000 0.311 13 H C -0.044 175.304 175.328 0.034 0.000 1.071 13 H CA -0.706 55.391 56.048 0.082 0.000 1.307 13 H CB 0.889 30.829 29.762 0.297 0.000 1.416 13 H HN 0.594 8.874 8.280 0.000 0.000 0.464 14 R N 3.683 123.910 120.500 -0.456 0.000 2.308 14 R HA 0.149 4.487 4.340 -0.003 0.000 0.305 14 R C -1.296 174.670 176.300 -0.556 0.000 1.053 14 R CA -0.528 55.341 56.100 -0.386 0.000 0.957 14 R CB 0.423 30.578 30.300 -0.243 0.000 1.022 14 R HN 0.699 8.969 8.270 0.000 0.000 0.461 15 H N 2.388 121.161 119.070 -0.495 0.000 2.759 15 H HA 0.355 4.910 4.556 -0.003 0.000 0.354 15 H C -1.559 173.511 175.328 -0.431 0.000 1.074 15 H CA -0.588 55.137 56.048 -0.539 0.000 1.226 15 H CB 1.608 30.891 29.762 -0.799 0.000 1.648 15 H HN 0.279 8.559 8.280 0.000 0.000 0.529 16 V N 6.189 125.562 119.914 -0.901 0.000 2.347 16 V HA 0.179 4.297 4.120 -0.003 0.000 0.280 16 V C -0.066 175.572 176.094 -0.760 0.000 1.021 16 V CA -0.890 61.044 62.300 -0.610 0.000 0.847 16 V CB 1.310 32.925 31.823 -0.347 0.000 0.990 16 V HN 0.647 8.837 8.190 0.000 0.000 0.444 17 V N 5.666 125.329 119.914 -0.419 0.000 2.540 17 V HA 0.132 4.250 4.120 -0.003 0.000 0.297 17 V C 0.958 176.832 176.094 -0.366 0.000 1.024 17 V CA 0.319 62.491 62.300 -0.213 0.000 1.105 17 V CB 0.721 32.514 31.823 -0.050 0.000 0.938 17 V HN 1.068 9.258 8.190 0.000 0.000 0.482 18 T N 1.826 116.204 114.554 -0.294 0.000 2.944 18 T HA 0.499 4.847 4.350 -0.003 0.000 0.284 18 T C 0.735 175.223 174.700 -0.354 0.000 1.010 18 T CA -0.533 61.344 62.100 -0.372 0.000 1.025 18 T CB 1.011 69.755 68.868 -0.206 0.000 1.079 18 T HN 0.241 8.481 8.240 0.000 0.000 0.516 19 F N 1.319 121.123 119.950 -0.245 0.000 2.216 19 F HA -0.047 4.479 4.527 -0.002 0.000 0.300 19 F C 2.320 178.049 175.800 -0.118 0.000 1.085 19 F CA 1.269 59.166 58.000 -0.171 0.000 1.326 19 F CB -0.232 38.677 39.000 -0.152 0.000 1.027 19 F HN 0.689 8.989 8.300 0.000 0.000 0.497 20 D N -0.178 120.245 120.400 0.038 0.000 2.350 20 D HA -0.167 4.471 4.640 -0.003 0.000 0.216 20 D C 1.232 177.469 176.300 -0.106 0.000 0.968 20 D CA 0.973 54.962 54.000 -0.018 0.000 0.894 20 D CB -0.815 39.967 40.800 -0.030 0.000 0.909 20 D HN 0.379 8.749 8.370 0.000 0.000 0.520 21 E N -0.162 119.913 120.200 -0.209 0.000 2.474 21 E HA 0.036 4.385 4.350 -0.003 0.000 0.194 21 E C 0.333 176.895 176.600 -0.063 0.000 1.041 21 E CA 0.408 56.548 56.400 -0.434 0.000 0.874 21 E CB 0.338 29.812 29.700 -0.377 0.000 0.914 21 E HN 0.408 8.768 8.360 0.000 0.000 0.498 22 T N -0.090 114.472 114.554 0.012 0.000 2.902 22 T HA 0.313 4.662 4.350 -0.003 0.000 0.283 22 T C -0.092 174.674 174.700 0.111 0.000 1.009 22 T CA -1.076 61.074 62.100 0.083 0.000 1.051 22 T CB 1.476 70.383 68.868 0.064 0.000 0.999 22 T HN 0.022 8.262 8.240 0.000 0.000 0.474 23 N N 2.247 121.025 118.700 0.130 0.000 2.502 23 N HA 0.287 5.026 4.740 -0.003 0.000 0.280 23 N C 1.269 176.833 175.510 0.090 0.000 1.223 23 N CA -1.015 52.101 53.050 0.109 0.000 0.966 23 N CB 1.344 39.931 38.487 0.168 0.000 1.203 23 N HN 0.568 8.948 8.380 0.000 0.000 0.565 24 L N -1.200 120.062 121.223 0.065 0.000 2.263 24 L HA -0.118 4.220 4.340 -0.003 0.000 0.216 24 L C 1.762 178.668 176.870 0.060 0.000 1.111 24 L CA 1.090 55.962 54.840 0.054 0.000 0.773 24 L CB -0.873 41.207 42.059 0.035 0.000 0.906 24 L HN 0.392 8.622 8.230 0.000 0.000 0.439 25 V N 0.506 120.461 119.914 0.068 0.000 2.626 25 V HA 0.146 4.264 4.120 -0.003 0.000 0.252 25 V C 2.084 178.221 176.094 0.071 0.000 1.067 25 V CA 1.359 63.697 62.300 0.063 0.000 1.081 25 V CB -1.062 30.797 31.823 0.060 0.000 0.686 25 V HN 0.811 9.001 8.190 0.000 0.000 0.468 26 G N 0.153 109.005 108.800 0.087 0.000 2.211 26 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.201 26 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.201 26 G C -0.092 174.864 174.900 0.095 0.000 0.997 26 G CA 0.101 45.260 45.100 0.098 0.000 0.652 26 G HN 0.597 8.887 8.290 0.000 0.000 0.500 27 N N -0.736 118.021 118.700 0.095 0.000 2.518 27 N HA 0.606 5.344 4.740 -0.003 0.000 0.284 27 N C -0.067 175.518 175.510 0.124 0.000 1.230 27 N CA -0.785 52.326 53.050 0.102 0.000 0.941 27 N CB 1.919 40.460 38.487 0.090 0.000 1.219 27 N HN 0.029 8.409 8.380 0.000 0.000 0.560 28 V N 1.571 121.576 119.914 0.152 0.000 2.521 28 V HA -0.059 4.059 4.120 -0.003 0.000 0.286 28 V C -0.219 175.998 176.094 0.205 0.000 1.034 28 V CA 0.001 62.406 62.300 0.175 0.000 1.045 28 V CB -0.610 31.305 31.823 0.152 0.000 0.974 28 V HN 0.511 8.701 8.190 0.000 0.000 0.480 29 Y N 5.704 126.080 120.300 0.126 0.000 2.610 29 Y HA 0.037 4.586 4.550 -0.001 0.000 0.332 29 Y C 1.237 177.088 175.900 -0.082 0.000 1.201 29 Y CA -0.091 58.031 58.100 0.036 0.000 1.465 29 Y CB 0.531 38.991 38.460 0.000 0.000 1.283 29 Y HN 0.706 8.986 8.280 0.000 0.000 0.563 30 F N 3.605 123.055 119.950 -0.832 0.000 2.120 30 F HA -0.217 4.308 4.527 -0.004 0.000 0.300 30 F C 1.873 177.448 175.800 -0.375 0.000 1.095 30 F CA 1.435 58.946 58.000 -0.815 0.000 1.249 30 F CB -1.223 37.045 39.000 -1.220 0.000 0.995 30 F HN 0.435 8.735 8.300 0.000 0.000 0.480 31 A N 0.327 122.350 122.820 -1.327 0.000 2.019 31 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 31 A C 2.004 179.327 177.584 -0.435 0.000 1.164 31 A CA 1.587 53.115 52.037 -0.849 0.000 0.644 31 A CB -1.348 17.182 19.000 -0.784 0.000 0.805 31 A HN 0.689 8.839 8.150 0.000 0.000 0.449 32 H N -1.781 117.111 119.070 -0.297 0.000 2.422 32 H HA -0.180 4.374 4.556 -0.003 0.000 0.298 32 H C 1.719 176.359 175.328 -1.147 0.000 1.098 32 H CA 1.774 57.487 56.048 -0.558 0.000 1.315 32 H CB -0.452 28.936 29.762 -0.623 0.000 1.382 32 H HN 0.742 9.022 8.280 0.000 0.000 0.523 33 Y N 0.159 119.904 120.300 -0.925 0.000 2.333 33 Y HA -0.165 4.383 4.550 -0.003 0.000 0.290 33 Y C 2.431 178.077 175.900 -0.424 0.000 1.144 33 Y CA 0.234 57.796 58.100 -0.897 0.000 1.228 33 Y CB 0.043 38.156 38.460 -0.578 0.000 0.985 33 Y HN 0.103 8.383 8.280 0.000 0.000 0.542 34 L N -1.049 120.051 121.223 -0.205 0.000 2.095 34 L HA -0.179 4.160 4.340 -0.003 0.000 0.204 34 L C 2.276 178.984 176.870 -0.271 0.000 1.080 34 L CA 1.636 56.359 54.840 -0.194 0.000 0.759 34 L CB -1.555 40.388 42.059 -0.193 0.000 0.914 34 L HN 0.387 8.617 8.230 0.000 0.000 0.439 35 H N -1.155 117.731 119.070 -0.306 0.000 2.353 35 H HA -0.250 4.304 4.556 -0.003 0.000 0.298 35 H C 2.116 177.084 175.328 -0.600 0.000 1.103 35 H CA 2.055 57.898 56.048 -0.343 0.000 1.293 35 H CB -0.074 29.564 29.762 -0.207 0.000 1.372 35 H HN 0.378 8.658 8.280 0.000 0.000 0.501 36 W N 1.692 122.734 121.300 -0.430 0.000 2.402 36 W HA -0.086 4.572 4.660 -0.003 0.000 0.286 36 W C 2.414 178.762 176.519 -0.286 0.000 1.221 36 W CA 0.181 57.297 57.345 -0.381 0.000 1.257 36 W CB -0.960 28.442 29.460 -0.098 0.000 1.120 36 W HN 0.314 8.494 8.180 0.000 0.000 0.551 37 Q N -0.336 119.372 119.800 -0.153 0.000 2.045 37 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 37 Q C 2.518 178.330 176.000 -0.313 0.000 0.991 37 Q CA 2.017 57.472 55.803 -0.579 0.000 0.851 37 Q CB -1.014 27.349 28.738 -0.625 0.000 0.911 37 Q HN 0.354 8.624 8.270 0.000 0.000 0.418 38 G N 0.495 109.180 108.800 -0.191 0.000 2.421 38 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 38 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 38 G C 1.002 175.948 174.900 0.076 0.000 1.171 38 G CA 1.092 46.165 45.100 -0.045 0.000 0.775 38 G HN 0.349 8.639 8.290 0.000 0.000 0.543 39 H N -0.238 118.829 119.070 -0.005 0.000 2.353 39 H HA -0.065 4.490 4.556 -0.003 0.000 0.300 39 H C 2.728 177.834 175.328 -0.370 0.000 1.090 39 H CA 0.706 56.669 56.048 -0.141 0.000 1.327 39 H CB -1.201 28.508 29.762 -0.090 0.000 1.383 39 H HN 0.369 8.649 8.280 0.000 0.000 0.508 40 C N 2.195 121.401 119.300 -0.157 0.000 2.413 40 C HA -0.158 4.301 4.460 -0.003 0.000 0.277 40 C C 3.039 178.184 174.990 0.258 0.000 1.228 40 C CA 1.478 60.562 59.018 0.110 0.000 1.731 40 C CB -0.695 27.234 27.740 0.315 0.000 2.042 40 C HN 0.728 8.958 8.230 0.000 0.000 0.468 41 R N 0.898 121.510 120.500 0.186 0.000 2.075 41 R HA -0.087 4.251 4.340 -0.003 0.000 0.232 41 R C 1.912 178.316 176.300 0.174 0.000 1.126 41 R CA 1.988 58.186 56.100 0.163 0.000 0.963 41 R CB -0.793 29.590 30.300 0.137 0.000 0.858 41 R HN 0.597 8.867 8.270 0.000 0.000 0.435 42 E N 0.527 120.817 120.200 0.149 0.000 2.038 42 E HA -0.252 4.096 4.350 -0.003 0.000 0.195 42 E C 2.113 178.824 176.600 0.184 0.000 1.000 42 E CA 1.583 58.069 56.400 0.143 0.000 0.803 42 E CB -0.391 29.387 29.700 0.129 0.000 0.750 42 E HN 0.542 8.902 8.360 0.000 0.000 0.448 43 H N -0.516 118.616 119.070 0.103 0.000 2.387 43 H HA -0.180 4.374 4.556 -0.003 0.000 0.299 43 H C 2.090 177.531 175.328 0.188 0.000 1.099 43 H CA 1.256 57.421 56.048 0.195 0.000 1.315 43 H CB -0.035 29.914 29.762 0.311 0.000 1.380 43 H HN 0.167 8.447 8.280 0.000 0.000 0.513 44 F N 1.263 121.090 119.950 -0.205 0.000 2.095 44 F HA -0.223 4.303 4.527 -0.003 0.000 0.298 44 F C 2.253 177.879 175.800 -0.290 0.000 1.104 44 F CA 1.332 58.894 58.000 -0.730 0.000 1.232 44 F CB -0.505 38.011 39.000 -0.808 0.000 0.987 44 F HN 0.063 8.363 8.300 0.000 0.000 0.475 45 L N -0.026 121.160 121.223 -0.061 0.000 2.042 45 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 45 L C 2.810 179.601 176.870 -0.133 0.000 1.076 45 L CA 1.230 56.017 54.840 -0.088 0.000 0.749 45 L CB -1.193 40.890 42.059 0.041 0.000 0.893 45 L HN 0.263 8.493 8.230 0.000 0.000 0.432 46 A N -0.183 122.595 122.820 -0.071 0.000 1.908 46 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 46 A C 1.911 179.403 177.584 -0.152 0.000 1.181 46 A CA 2.253 54.262 52.037 -0.047 0.000 0.627 46 A CB -0.476 18.568 19.000 0.073 0.000 0.818 46 A HN 0.378 8.528 8.150 0.000 0.000 0.445 47 D N -1.894 118.317 120.400 -0.314 0.000 2.162 47 D HA -0.004 4.635 4.640 -0.003 0.000 0.205 47 D C 1.441 177.320 176.300 -0.702 0.000 0.964 47 D CA 1.178 54.855 54.000 -0.537 0.000 0.847 47 D CB -0.172 40.197 40.800 -0.719 0.000 0.988 47 D HN 0.626 8.996 8.370 0.000 0.000 0.480 48 H N -1.363 117.448 119.070 -0.431 0.000 3.241 48 H HA 0.565 5.119 4.556 -0.003 0.000 0.260 48 H C -0.020 175.103 175.328 -0.341 0.000 1.084 48 H CA 0.248 56.029 56.048 -0.445 0.000 1.203 48 H CB 1.304 30.624 29.762 -0.737 0.000 1.524 48 H HN -0.001 8.279 8.280 0.000 0.000 0.521 49 A N 1.695 124.384 122.820 -0.218 0.000 3.410 49 A HA 0.366 4.684 4.320 -0.003 0.000 0.276 49 A C -2.190 175.354 177.584 -0.066 0.000 0.995 49 A CA -0.941 51.036 52.037 -0.099 0.000 0.934 49 A CB 0.419 19.387 19.000 -0.052 0.000 1.191 49 A HN -0.071 8.079 8.150 0.000 0.000 0.511 50 P HA -0.004 4.416 4.420 0.000 0.000 0.233 50 P C 1.647 178.937 177.300 -0.017 0.000 1.167 50 P CA 1.555 64.630 63.100 -0.042 0.000 0.770 50 P CB 0.287 31.959 31.700 -0.045 0.000 0.837 51 G N 0.049 108.842 108.800 -0.012 0.000 2.403 51 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.216 51 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.216 51 G C 1.504 176.409 174.900 0.008 0.000 1.154 51 G CA 0.446 45.546 45.100 0.000 0.000 0.784 51 G HN 0.147 8.437 8.290 0.000 0.000 0.538 52 V N 1.257 121.177 119.914 0.011 0.000 2.358 52 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 52 V C 2.666 178.774 176.094 0.025 0.000 1.047 52 V CA 2.044 64.358 62.300 0.023 0.000 1.035 52 V CB -0.514 31.329 31.823 0.034 0.000 0.658 52 V HN 0.490 8.680 8.190 0.000 0.000 0.452 53 M N 0.753 120.364 119.600 0.018 0.000 2.073 53 M HA -0.256 4.222 4.480 -0.003 0.000 0.258 53 M C 2.150 178.462 176.300 0.020 0.000 1.070 53 M CA 2.702 58.015 55.300 0.021 0.000 1.103 53 M CB -0.347 32.259 32.600 0.010 0.000 1.321 53 M HN 0.327 8.617 8.290 0.000 0.000 0.405 54 A N -0.064 122.765 122.820 0.015 0.000 1.930 54 A HA 0.026 4.345 4.320 -0.003 0.000 0.217 54 A C 2.239 179.833 177.584 0.017 0.000 1.175 54 A CA 1.717 53.762 52.037 0.014 0.000 0.627 54 A CB -1.063 17.943 19.000 0.010 0.000 0.815 54 A HN 0.715 8.865 8.150 0.000 0.000 0.443 55 A N -0.447 122.384 122.820 0.019 0.000 2.119 55 A HA 0.140 4.458 4.320 -0.003 0.000 0.217 55 A C 1.993 179.591 177.584 0.025 0.000 1.153 55 A CA 0.954 53.004 52.037 0.021 0.000 0.692 55 A CB -0.484 18.529 19.000 0.022 0.000 0.799 55 A HN 0.479 8.629 8.150 0.000 0.000 0.458 56 L N -1.148 120.092 121.223 0.027 0.000 2.141 56 L HA -0.119 4.219 4.340 -0.003 0.000 0.209 56 L C 2.466 179.352 176.870 0.027 0.000 1.094 56 L CA 1.060 55.919 54.840 0.031 0.000 0.763 56 L CB -0.366 41.714 42.059 0.035 0.000 0.908 56 L HN 0.410 8.640 8.230 0.000 0.000 0.437 57 A N -1.124 121.710 122.820 0.024 0.000 2.411 57 A HA 0.011 4.330 4.320 -0.003 0.000 0.251 57 A C 0.334 177.929 177.584 0.019 0.000 1.317 57 A CA 0.318 52.368 52.037 0.021 0.000 0.904 57 A CB -0.320 18.692 19.000 0.020 0.000 0.993 57 A HN 0.328 8.478 8.150 0.000 0.000 0.504 58 D N -1.995 118.417 120.400 0.020 0.000 3.100 58 D HA 0.391 5.029 4.640 -0.003 0.000 0.350 58 D C 0.815 177.126 176.300 0.019 0.000 1.310 58 D CA 0.752 54.763 54.000 0.018 0.000 0.741 58 D CB -0.233 40.577 40.800 0.016 0.000 1.248 58 D HN 0.394 8.764 8.370 0.000 0.000 0.527 59 G N 0.620 109.433 108.800 0.021 0.000 2.792 59 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.201 59 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.201 59 G C -0.060 174.855 174.900 0.026 0.000 1.322 59 G CA -0.193 44.921 45.100 0.022 0.000 0.910 59 G HN 0.442 8.732 8.290 0.000 0.000 0.535 60 L N 2.604 123.845 121.223 0.028 0.000 2.410 60 L HA 0.700 5.039 4.340 -0.003 0.000 0.273 60 L C 0.542 177.434 176.870 0.036 0.000 1.152 60 L CA 0.756 55.616 54.840 0.034 0.000 0.855 60 L CB 0.864 42.944 42.059 0.035 0.000 1.129 60 L HN 1.185 9.415 8.230 0.000 0.000 0.463 61 A N 6.231 129.075 122.820 0.041 0.000 2.350 61 A HA 0.691 5.009 4.320 -0.003 0.000 0.324 61 A C -1.006 176.607 177.584 0.048 0.000 1.118 61 A CA -0.657 51.406 52.037 0.042 0.000 0.783 61 A CB 0.969 19.993 19.000 0.040 0.000 1.236 61 A HN 0.704 8.854 8.150 0.000 0.000 0.457 62 L N 3.328 124.578 121.223 0.046 0.000 2.335 62 L HA 0.291 4.629 4.340 -0.003 0.000 0.268 62 L C -0.713 176.181 176.870 0.040 0.000 1.037 62 L CA -0.670 54.197 54.840 0.046 0.000 0.895 62 L CB 0.977 43.065 42.059 0.049 0.000 1.266 62 L HN 0.457 8.687 8.230 0.000 0.000 0.439 63 V N 1.583 121.522 119.914 0.041 0.000 2.508 63 V HA 0.094 4.212 4.120 -0.003 0.000 0.281 63 V C 0.849 176.960 176.094 0.028 0.000 1.041 63 V CA -0.154 62.168 62.300 0.036 0.000 1.016 63 V CB 1.121 32.970 31.823 0.045 0.000 0.984 63 V HN 0.631 8.821 8.190 0.000 0.000 0.478 64 T N 5.025 119.591 114.554 0.021 0.000 2.779 64 T HA 0.212 4.560 4.350 -0.003 0.000 0.296 64 T C 1.092 175.802 174.700 0.017 0.000 0.938 64 T CA -0.316 61.794 62.100 0.017 0.000 1.119 64 T CB 1.442 70.314 68.868 0.007 0.000 0.891 64 T HN 0.424 8.664 8.240 0.000 0.000 0.526 65 V N 2.782 122.706 119.914 0.016 0.000 2.426 65 V HA 0.110 4.229 4.120 -0.003 0.000 0.242 65 V C 0.673 176.778 176.094 0.019 0.000 1.036 65 V CA 1.112 63.421 62.300 0.016 0.000 1.044 65 V CB -0.278 31.549 31.823 0.007 0.000 0.688 65 V HN 1.051 9.241 8.190 0.000 0.000 0.462 66 D N -1.828 118.586 120.400 0.024 0.000 2.622 66 D HA 0.528 5.167 4.640 -0.003 0.000 0.255 66 D C -0.956 175.373 176.300 0.047 0.000 1.246 66 D CA -0.346 53.674 54.000 0.033 0.000 0.795 66 D CB 1.704 42.526 40.800 0.037 0.000 1.369 66 D HN 0.334 8.704 8.370 0.000 0.000 0.425 67 C N -1.135 118.200 119.300 0.057 0.000 3.086 67 C HA 0.914 5.372 4.460 -0.003 0.000 0.311 67 C C -1.271 173.787 174.990 0.112 0.000 1.260 67 C CA -0.527 58.537 59.018 0.077 0.000 1.426 67 C CB 1.363 29.119 27.740 0.026 0.000 1.826 67 C HN 0.888 9.118 8.230 0.000 0.000 0.474 68 H N 0.688 119.768 119.070 0.018 0.000 2.930 68 H HA 0.787 5.341 4.556 -0.002 0.000 0.371 68 H C -1.166 174.133 175.328 -0.048 0.000 1.169 68 H CA 0.556 56.593 56.048 -0.018 0.000 1.157 68 H CB 2.165 31.918 29.762 -0.014 0.000 1.789 68 H HN 1.342 9.622 8.280 0.000 0.000 0.547 69 A N 3.662 126.183 122.820 -0.499 0.000 2.515 69 A HA 0.461 4.780 4.320 -0.003 0.000 0.298 69 A C -1.513 175.533 177.584 -0.897 0.000 1.059 69 A CA -0.789 50.908 52.037 -0.566 0.000 0.698 69 A CB 1.745 20.321 19.000 -0.705 0.000 1.289 69 A HN 0.687 8.837 8.150 0.000 0.000 0.404 70 D N 0.906 120.794 120.400 -0.853 0.000 2.646 70 D HA 0.556 5.195 4.640 -0.003 0.000 0.245 70 D C -1.607 173.949 176.300 -1.240 0.000 1.099 70 D CA 0.225 53.709 54.000 -0.859 0.000 0.849 70 D CB 1.776 42.299 40.800 -0.462 0.000 1.448 70 D HN 0.317 8.687 8.370 0.000 0.000 0.489 71 F N 1.649 121.158 119.950 -0.735 0.000 2.427 71 F HA 0.262 4.787 4.527 -0.002 0.000 0.348 71 F C 0.438 175.897 175.800 -0.568 0.000 1.125 71 F CA -0.711 56.894 58.000 -0.658 0.000 0.989 71 F CB 0.818 39.492 39.000 -0.542 0.000 1.165 71 F HN 0.337 8.637 8.300 0.000 0.000 0.442 72 Y N 1.516 121.854 120.300 0.063 0.000 2.500 72 Y HA 0.574 5.122 4.550 -0.002 0.000 0.284 72 Y C 1.023 176.965 175.900 0.070 0.000 1.118 72 Y CA -0.158 57.977 58.100 0.058 0.000 1.241 72 Y CB 0.176 38.669 38.460 0.055 0.000 1.171 72 Y HN 0.508 8.788 8.280 0.000 0.000 0.540 73 A N 0.627 123.584 122.820 0.227 0.000 2.515 73 A HA 0.545 4.863 4.320 -0.003 0.000 0.298 73 A C -0.960 176.726 177.584 0.170 0.000 1.059 73 A CA -0.958 51.186 52.037 0.180 0.000 0.698 73 A CB 0.831 19.945 19.000 0.190 0.000 1.289 73 A HN 0.249 8.399 8.150 0.000 0.000 0.404 74 E N 1.544 121.827 120.200 0.138 0.000 2.316 74 E HA 0.477 4.825 4.350 -0.003 0.000 0.275 74 E C 0.521 177.229 176.600 0.180 0.000 1.029 74 E CA -0.233 56.251 56.400 0.141 0.000 0.871 74 E CB 0.944 30.702 29.700 0.096 0.000 1.022 74 E HN 0.684 9.044 8.360 0.000 0.000 0.418 75 G N 1.970 110.912 108.800 0.236 0.000 2.547 75 G HA2 0.441 4.400 3.960 -0.003 0.000 0.291 75 G HA3 0.441 4.400 3.960 -0.003 0.000 0.291 75 G C -0.657 174.331 174.900 0.147 0.000 1.211 75 G CA -0.585 44.649 45.100 0.223 0.000 0.950 75 G HN 0.461 8.751 8.290 0.000 0.000 0.504 76 S N -1.585 114.178 115.700 0.105 0.000 2.579 76 S HA 0.644 5.112 4.470 -0.003 0.000 0.272 76 S C 0.077 174.657 174.600 -0.033 0.000 1.141 76 S CA -0.091 58.139 58.200 0.051 0.000 0.843 76 S CB 1.684 64.924 63.200 0.066 0.000 1.122 76 S HN 1.234 9.544 8.310 0.000 0.000 0.468 77 A N 0.690 123.413 122.820 -0.161 0.000 2.567 77 A HA 0.499 4.817 4.320 -0.003 0.000 0.240 77 A C 0.088 177.523 177.584 -0.248 0.000 1.053 77 A CA 0.627 52.377 52.037 -0.479 0.000 0.755 77 A CB -1.078 17.279 19.000 -1.072 0.000 0.978 77 A HN 1.226 9.376 8.150 0.000 0.000 0.507 78 F N -0.896 118.886 119.950 -0.280 0.000 2.544 78 F HA -0.173 4.352 4.527 -0.002 0.000 0.389 78 F C 0.222 175.943 175.800 -0.132 0.000 0.588 78 F CA 0.872 58.754 58.000 -0.196 0.000 1.461 78 F CB -2.044 36.864 39.000 -0.154 0.000 1.995 78 F HN 0.622 8.922 8.300 0.000 0.000 0.282 79 D N 1.920 122.341 120.400 0.035 0.000 2.424 79 D HA 0.133 4.771 4.640 -0.003 0.000 0.244 79 D C 0.501 176.779 176.300 -0.037 0.000 1.134 79 D CA 0.250 54.263 54.000 0.022 0.000 0.881 79 D CB 0.588 41.416 40.800 0.048 0.000 1.191 79 D HN 0.365 8.735 8.370 0.000 0.000 0.445 80 E N 1.822 122.004 120.200 -0.030 0.000 2.046 80 E HA 0.274 4.623 4.350 -0.003 0.000 0.279 80 E C -1.096 175.477 176.600 -0.045 0.000 0.989 80 E CA -0.579 55.778 56.400 -0.071 0.000 0.798 80 E CB 0.624 30.292 29.700 -0.053 0.000 1.086 80 E HN 0.092 8.452 8.360 0.000 0.000 0.399 81 V N 4.671 124.535 119.914 -0.084 0.000 2.481 81 V HA 0.198 4.316 4.120 -0.003 0.000 0.286 81 V C 0.029 176.103 176.094 -0.034 0.000 1.042 81 V CA -0.561 61.725 62.300 -0.023 0.000 0.928 81 V CB 1.589 33.380 31.823 -0.052 0.000 0.986 81 V HN 0.667 8.857 8.190 0.000 0.000 0.462 82 E N 2.933 123.156 120.200 0.038 0.000 2.134 82 E HA 0.379 4.727 4.350 -0.003 0.000 0.278 82 E C -1.117 175.535 176.600 0.085 0.000 0.959 82 E CA -0.516 55.901 56.400 0.029 0.000 0.783 82 E CB 2.018 31.734 29.700 0.026 0.000 1.095 82 E HN 0.479 8.839 8.360 0.000 0.000 0.399 83 V N 4.906 124.874 119.914 0.090 0.000 2.304 83 V HA 0.213 4.331 4.120 -0.003 0.000 0.262 83 V C 0.182 176.346 176.094 0.117 0.000 1.061 83 V CA -0.459 61.903 62.300 0.102 0.000 0.872 83 V CB -0.119 31.839 31.823 0.224 0.000 1.077 83 V HN 0.515 8.705 8.190 0.000 0.000 0.480 84 R N 4.700 125.230 120.500 0.051 0.000 2.221 84 R HA 0.584 4.923 4.340 -0.003 0.000 0.327 84 R C -0.334 175.960 176.300 -0.010 0.000 1.033 84 R CA -0.290 55.825 56.100 0.026 0.000 0.887 84 R CB 1.468 31.776 30.300 0.014 0.000 1.057 84 R HN 0.648 8.918 8.270 0.000 0.000 0.455 85 M N 4.309 123.883 119.600 -0.044 0.000 2.294 85 M HA 0.434 4.912 4.480 -0.003 0.000 0.335 85 M C -1.253 174.876 176.300 -0.285 0.000 1.079 85 M CA -0.277 54.870 55.300 -0.254 0.000 0.982 85 M CB 1.386 33.877 32.600 -0.181 0.000 1.651 85 M HN 0.520 8.810 8.290 0.000 0.000 0.437 86 M N 4.203 123.599 119.600 -0.340 0.000 2.602 86 M HA 0.426 4.905 4.480 -0.003 0.000 0.312 86 M C -1.348 174.802 176.300 -0.250 0.000 1.181 86 M CA -1.084 54.093 55.300 -0.204 0.000 0.910 86 M CB 2.323 34.851 32.600 -0.120 0.000 1.723 86 M HN 0.678 8.968 8.290 0.000 0.000 0.459 87 L N 2.394 123.530 121.223 -0.145 0.000 2.278 87 L HA 0.245 4.584 4.340 -0.003 0.000 0.287 87 L C 0.277 177.084 176.870 -0.105 0.000 1.072 87 L CA 0.443 55.200 54.840 -0.138 0.000 0.819 87 L CB 0.228 42.237 42.059 -0.084 0.000 1.176 87 L HN 0.584 8.814 8.230 0.000 0.000 0.435 88 D N 3.706 124.037 120.400 -0.116 0.000 2.146 88 D HA 0.056 4.695 4.640 -0.003 0.000 0.209 88 D C 0.379 176.642 176.300 -0.062 0.000 0.973 88 D CA 1.062 55.011 54.000 -0.084 0.000 0.860 88 D CB 0.197 40.946 40.800 -0.086 0.000 1.015 88 D HN 0.468 8.838 8.370 0.000 0.000 0.465 89 R N -0.252 120.210 120.500 -0.063 0.000 2.604 89 R HA 0.515 4.853 4.340 -0.003 0.000 0.281 89 R C -1.776 174.494 176.300 -0.050 0.000 1.020 89 R CA -0.563 55.507 56.100 -0.049 0.000 0.899 89 R CB 1.562 31.834 30.300 -0.046 0.000 1.205 89 R HN -0.015 8.255 8.270 0.000 0.000 0.450 90 L N 3.312 124.513 121.223 -0.037 0.000 2.345 90 L HA 0.373 4.711 4.340 -0.003 0.000 0.274 90 L C -1.241 175.615 176.870 -0.023 0.000 0.999 90 L CA -0.181 54.640 54.840 -0.031 0.000 0.849 90 L CB 1.518 43.566 42.059 -0.018 0.000 1.220 90 L HN 0.646 8.876 8.230 0.000 0.000 0.422 91 D N 3.708 124.088 120.400 -0.033 0.000 2.502 91 D HA 0.505 5.144 4.640 -0.003 0.000 0.301 91 D C 0.758 177.058 176.300 -0.001 0.000 1.202 91 D CA 0.703 54.690 54.000 -0.021 0.000 0.878 91 D CB 0.669 41.450 40.800 -0.032 0.000 1.062 91 D HN 0.683 9.053 8.370 0.000 0.000 0.499 92 G N 2.885 111.703 108.800 0.030 0.000 4.026 92 G HA2 -0.439 3.520 3.960 -0.003 0.000 0.309 92 G HA3 -0.439 3.520 3.960 -0.003 0.000 0.309 92 G C 0.910 175.878 174.900 0.114 0.000 1.411 92 G CA 0.639 45.788 45.100 0.083 0.000 1.037 92 G HN 0.716 9.006 8.290 0.000 0.000 0.687 93 H N 0.869 119.945 119.070 0.010 0.000 2.575 93 H HA 0.660 5.214 4.556 -0.003 0.000 0.267 93 H C 1.324 176.660 175.328 0.014 0.000 0.966 93 H CA 0.386 56.442 56.048 0.013 0.000 1.165 93 H CB 0.218 29.988 29.762 0.013 0.000 1.433 93 H HN 0.536 8.816 8.280 0.000 0.000 0.544 94 R N 0.784 121.065 120.500 -0.366 0.000 2.604 94 R HA 0.576 4.915 4.340 -0.003 0.000 0.287 94 R C -1.129 175.088 176.300 -0.137 0.000 0.970 94 R CA -0.755 55.153 56.100 -0.321 0.000 0.946 94 R CB 1.902 31.985 30.300 -0.362 0.000 1.127 94 R HN 0.180 8.450 8.270 0.000 0.000 0.473 95 I N 1.416 121.926 120.570 -0.100 0.000 2.466 95 I HA 0.450 4.618 4.170 -0.003 0.000 0.289 95 I C -0.590 175.491 176.117 -0.061 0.000 1.026 95 I CA -0.661 60.599 61.300 -0.067 0.000 1.078 95 I CB 2.269 40.241 38.000 -0.047 0.000 1.249 95 I HN 0.590 8.800 8.210 0.000 0.000 0.429 96 A N 7.624 130.403 122.820 -0.067 0.000 2.287 96 A HA 0.913 5.231 4.320 -0.003 0.000 0.317 96 A C -0.595 176.926 177.584 -0.104 0.000 1.220 96 A CA -0.471 51.528 52.037 -0.063 0.000 0.835 96 A CB 0.715 19.681 19.000 -0.057 0.000 1.180 96 A HN 0.712 8.862 8.150 0.000 0.000 0.500 97 M N 2.033 121.561 119.600 -0.120 0.000 2.528 97 M HA 0.509 4.987 4.480 -0.003 0.000 0.321 97 M C 0.230 176.296 176.300 -0.389 0.000 1.153 97 M CA -0.317 54.801 55.300 -0.305 0.000 0.951 97 M CB 2.515 34.885 32.600 -0.385 0.000 1.705 97 M HN 0.726 9.016 8.290 0.000 0.000 0.451 98 S N 0.751 116.120 115.700 -0.552 0.000 2.607 98 S HA 0.883 5.352 4.470 -0.003 0.000 0.303 98 S C -1.087 172.988 174.600 -0.876 0.000 1.086 98 S CA -0.795 57.124 58.200 -0.468 0.000 0.995 98 S CB 1.141 64.227 63.200 -0.190 0.000 1.084 98 S HN 0.453 8.763 8.310 0.000 0.000 0.507 99 F N 0.067 119.982 119.950 -0.058 0.000 2.551 99 F HA 0.562 5.087 4.527 -0.002 0.000 0.316 99 F C -0.400 175.299 175.800 -0.168 0.000 1.089 99 F CA -0.735 57.159 58.000 -0.178 0.000 0.915 99 F CB 2.008 40.823 39.000 -0.309 0.000 1.186 99 F HN 0.458 8.758 8.300 0.000 0.000 0.456 100 D N 1.376 121.746 120.400 -0.050 0.000 2.502 100 D HA 0.293 4.932 4.640 -0.003 0.000 0.249 100 D C -1.368 174.924 176.300 -0.013 0.000 1.092 100 D CA -0.367 53.654 54.000 0.035 0.000 0.839 100 D CB 1.294 42.133 40.800 0.064 0.000 1.264 100 D HN 0.304 8.674 8.370 0.000 0.000 0.511 101 Y N 1.079 121.554 120.300 0.292 0.000 2.491 101 Y HA 0.442 4.991 4.550 -0.002 0.000 0.334 101 Y C 0.022 176.083 175.900 0.268 0.000 0.969 101 Y CA -0.887 57.412 58.100 0.333 0.000 1.241 101 Y CB 1.047 39.810 38.460 0.505 0.000 1.105 101 Y HN -0.004 8.276 8.280 0.000 0.000 0.503 102 V N 4.487 124.577 119.914 0.293 0.000 2.384 102 V HA 0.387 4.505 4.120 -0.003 0.000 0.287 102 V C 0.006 176.204 176.094 0.174 0.000 1.020 102 V CA -1.206 61.219 62.300 0.209 0.000 0.850 102 V CB 1.537 33.440 31.823 0.134 0.000 0.987 102 V HN 0.677 8.867 8.190 0.000 0.000 0.436 103 R N 3.444 124.046 120.500 0.171 0.000 2.316 103 R HA 0.308 4.646 4.340 -0.003 0.000 0.314 103 R C 0.673 177.022 176.300 0.082 0.000 1.069 103 R CA 0.017 56.190 56.100 0.122 0.000 0.959 103 R CB 1.201 31.579 30.300 0.130 0.000 0.987 103 R HN 0.730 9.000 8.270 0.000 0.000 0.446 104 V N 1.203 121.148 119.914 0.052 0.000 3.621 104 V HA 0.486 4.604 4.120 -0.003 0.000 0.263 104 V C 0.289 176.396 176.094 0.022 0.000 1.272 104 V CA 0.617 62.937 62.300 0.034 0.000 1.080 104 V CB 0.248 32.084 31.823 0.021 0.000 0.816 104 V HN 0.669 8.859 8.190 0.000 0.000 0.451 105 A N 1.192 124.023 122.820 0.020 0.000 2.566 105 A HA 0.834 5.152 4.320 -0.003 0.000 0.297 105 A C -3.275 174.323 177.584 0.022 0.000 1.059 105 A CA -1.343 50.702 52.037 0.014 0.000 0.691 105 A CB 1.467 20.465 19.000 -0.002 0.000 1.282 105 A HN 0.128 8.278 8.150 0.000 0.000 0.401 106 P HA 0.531 4.951 4.420 0.000 0.000 0.276 106 P C 0.757 178.074 177.300 0.029 0.000 1.252 106 P CA 1.379 64.491 63.100 0.020 0.000 0.802 106 P CB 1.086 32.796 31.700 0.016 0.000 1.035 107 G N 0.824 109.638 108.800 0.023 0.000 2.645 107 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.239 107 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.239 107 G C -2.604 172.314 174.900 0.031 0.000 1.331 107 G CA -0.428 44.689 45.100 0.028 0.000 0.890 107 G HN 0.688 8.978 8.290 0.000 0.000 0.572 108 P HA 0.430 4.850 4.420 0.000 0.000 0.274 108 P C -2.640 174.687 177.300 0.045 0.000 1.231 108 P CA -1.149 61.972 63.100 0.035 0.000 0.790 108 P CB 0.062 31.782 31.700 0.034 0.000 0.951 109 P HA 0.139 4.559 4.420 0.000 0.000 0.263 109 P C -0.607 176.734 177.300 0.067 0.000 1.195 109 P CA 0.640 63.773 63.100 0.056 0.000 0.762 109 P CB 0.065 31.793 31.700 0.047 0.000 0.799 110 T N 4.002 118.611 114.554 0.091 0.000 2.841 110 T HA 0.297 4.646 4.350 -0.003 0.000 0.285 110 T C -0.400 174.390 174.700 0.150 0.000 0.991 110 T CA -0.531 61.634 62.100 0.108 0.000 0.966 110 T CB 0.760 69.694 68.868 0.111 0.000 0.962 110 T HN 0.141 8.381 8.240 0.000 0.000 0.438 111 L N 5.017 126.326 121.223 0.143 0.000 2.485 111 L HA 0.288 4.626 4.340 -0.003 0.000 0.279 111 L C 0.817 177.858 176.870 0.286 0.000 1.124 111 L CA 0.314 55.276 54.840 0.202 0.000 0.888 111 L CB -0.334 41.802 42.059 0.128 0.000 1.217 111 L HN 0.733 8.963 8.230 0.000 0.000 0.464 112 L N 4.723 126.157 121.223 0.351 0.000 2.102 112 L HA 0.301 4.639 4.340 -0.003 0.000 0.202 112 L C 0.961 178.037 176.870 0.343 0.000 1.076 112 L CA 0.798 55.858 54.840 0.366 0.000 0.761 112 L CB -0.395 41.940 42.059 0.460 0.000 0.921 112 L HN 0.772 9.002 8.230 0.000 0.000 0.444 113 A N -1.105 121.962 122.820 0.412 0.000 2.602 113 A HA 0.695 5.013 4.320 -0.003 0.000 0.290 113 A C -1.455 176.459 177.584 0.550 0.000 1.114 113 A CA -0.454 51.712 52.037 0.215 0.000 0.683 113 A CB 1.782 20.567 19.000 -0.359 0.000 1.281 113 A HN 0.097 8.247 8.150 0.000 0.000 0.416 114 Q N -0.721 119.285 119.800 0.343 0.000 2.315 114 Q HA 0.580 4.919 4.340 -0.003 0.000 0.273 114 Q C -0.425 175.751 176.000 0.294 0.000 1.053 114 Q CA -0.480 55.564 55.803 0.402 0.000 0.817 114 Q CB 2.672 31.643 28.738 0.388 0.000 1.326 114 Q HN 1.267 9.537 8.270 0.000 0.000 0.423 115 G N 1.386 110.437 108.800 0.418 0.000 2.727 115 G HA2 0.815 4.774 3.960 -0.003 0.000 0.289 115 G HA3 0.815 4.774 3.960 -0.003 0.000 0.289 115 G C -1.376 173.760 174.900 0.393 0.000 1.418 115 G CA -0.598 44.725 45.100 0.373 0.000 0.818 115 G HN 0.464 8.754 8.290 0.000 0.000 0.486 116 R N -0.775 119.945 120.500 0.367 0.000 2.764 116 R HA 0.705 5.044 4.340 -0.003 0.000 0.270 116 R C -1.367 175.117 176.300 0.306 0.000 1.014 116 R CA -0.935 55.341 56.100 0.293 0.000 0.904 116 R CB 2.437 32.811 30.300 0.124 0.000 1.236 116 R HN 0.558 8.828 8.270 0.000 0.000 0.466 117 Q N 0.656 120.612 119.800 0.259 0.000 2.479 117 Q HA 0.331 4.669 4.340 -0.003 0.000 0.276 117 Q C -1.755 174.309 176.000 0.106 0.000 0.989 117 Q CA -0.455 55.468 55.803 0.199 0.000 0.864 117 Q CB 3.097 32.007 28.738 0.285 0.000 1.444 117 Q HN 0.685 8.955 8.270 0.000 0.000 0.388 118 T N 1.479 116.069 114.554 0.059 0.000 2.824 118 T HA 0.608 4.956 4.350 -0.003 0.000 0.282 118 T C -1.040 173.666 174.700 0.010 0.000 0.993 118 T CA -0.474 61.635 62.100 0.016 0.000 0.967 118 T CB 1.536 70.401 68.868 -0.005 0.000 0.960 118 T HN 0.292 8.532 8.240 0.000 0.000 0.441 119 V N 2.163 122.072 119.914 -0.009 0.000 2.588 119 V HA 0.792 4.910 4.120 -0.003 0.000 0.304 119 V C -0.287 175.782 176.094 -0.040 0.000 1.042 119 V CA -0.869 61.429 62.300 -0.004 0.000 0.877 119 V CB 1.814 33.648 31.823 0.018 0.000 0.996 119 V HN 1.112 9.302 8.190 0.000 0.000 0.425 120 A N 3.585 126.392 122.820 -0.022 0.000 2.317 120 A HA 0.597 4.916 4.320 -0.003 0.000 0.327 120 A C -0.232 177.387 177.584 0.058 0.000 1.178 120 A CA -0.349 51.673 52.037 -0.025 0.000 0.817 120 A CB 0.758 19.781 19.000 0.039 0.000 1.189 120 A HN 0.858 9.008 8.150 0.000 0.000 0.489 121 C N 2.738 122.091 119.300 0.088 0.000 2.464 121 C HA 0.563 5.021 4.460 -0.003 0.000 0.370 121 C C 0.364 175.434 174.990 0.134 0.000 1.267 121 C CA 0.117 59.195 59.018 0.101 0.000 1.781 121 C CB -1.453 26.341 27.740 0.090 0.000 2.431 121 C HN 0.834 9.064 8.230 0.000 0.000 0.556 122 M N 3.044 122.699 119.600 0.091 0.000 2.530 122 M HA 0.513 4.991 4.480 -0.003 0.000 0.307 122 M C -0.300 176.030 176.300 0.049 0.000 1.161 122 M CA -0.219 55.124 55.300 0.072 0.000 0.903 122 M CB 1.638 34.279 32.600 0.069 0.000 1.711 122 M HN 0.653 8.943 8.290 0.000 0.000 0.451 123 R N 1.135 121.657 120.500 0.037 0.000 2.562 123 R HA 0.656 4.994 4.340 -0.003 0.000 0.298 123 R C -1.039 175.278 176.300 0.027 0.000 0.961 123 R CA -0.708 55.410 56.100 0.030 0.000 0.881 123 R CB 1.319 31.634 30.300 0.024 0.000 1.159 123 R HN 0.624 8.894 8.270 0.000 0.000 0.450 124 R N 2.080 122.595 120.500 0.026 0.000 2.401 124 R HA 0.331 4.669 4.340 -0.003 0.000 0.299 124 R C -0.615 175.699 176.300 0.025 0.000 1.064 124 R CA 0.573 56.688 56.100 0.024 0.000 1.000 124 R CB 1.186 31.499 30.300 0.021 0.000 0.973 124 R HN 0.743 9.013 8.270 0.000 0.000 0.438 125 A N 1.640 124.477 122.820 0.029 0.000 2.726 125 A HA 0.668 4.986 4.320 -0.003 0.000 0.248 125 A C 0.651 178.260 177.584 0.042 0.000 1.249 125 A CA -0.257 51.801 52.037 0.036 0.000 0.846 125 A CB 0.939 19.966 19.000 0.045 0.000 1.391 125 A HN 0.688 8.838 8.150 0.000 0.000 0.497 126 G N -2.263 106.574 108.800 0.062 0.000 3.324 126 G HA2 0.343 4.301 3.960 -0.003 0.000 0.251 126 G HA3 0.343 4.301 3.960 -0.003 0.000 0.251 126 G C 0.642 175.610 174.900 0.114 0.000 1.072 126 G CA 0.667 45.807 45.100 0.067 0.000 0.787 126 G HN 0.719 9.009 8.290 0.000 0.000 0.537 127 H N -0.751 118.319 119.070 0.001 0.000 2.627 127 H HA 0.273 4.827 4.556 -0.003 0.000 0.211 127 H C 0.481 175.809 175.328 0.000 0.000 0.873 127 H CA 0.970 57.018 56.048 0.000 0.000 0.969 127 H CB 2.045 31.806 29.762 -0.002 0.000 1.328 127 H HN 0.306 8.586 8.280 0.000 0.000 0.423 128 G N 0.966 109.834 108.800 0.112 0.000 2.691 128 G HA2 0.338 4.296 3.960 -0.003 0.000 0.298 128 G HA3 0.338 4.296 3.960 -0.003 0.000 0.298 128 G C -1.512 173.416 174.900 0.047 0.000 1.471 128 G CA -0.831 44.303 45.100 0.057 0.000 0.912 128 G HN 0.087 8.377 8.290 0.000 0.000 0.553 129 L N 1.927 123.168 121.223 0.030 0.000 2.667 129 L HA 0.130 4.468 4.340 -0.003 0.000 0.278 129 L C 0.739 177.622 176.870 0.021 0.000 1.217 129 L CA 0.651 55.507 54.840 0.027 0.000 0.935 129 L CB 0.261 42.336 42.059 0.027 0.000 1.193 129 L HN 0.383 8.613 8.230 0.000 0.000 0.493 130 E N 5.326 125.534 120.200 0.014 0.000 2.191 130 E HA 0.396 4.744 4.350 -0.003 0.000 0.274 130 E C -2.335 174.250 176.600 -0.025 0.000 0.948 130 E CA -2.087 54.308 56.400 -0.009 0.000 0.802 130 E CB 1.599 31.296 29.700 -0.006 0.000 1.137 130 E HN 0.196 8.556 8.360 0.000 0.000 0.397 131 P HA 0.063 4.483 4.420 0.000 0.000 0.282 131 P C -0.506 176.753 177.300 -0.067 0.000 1.262 131 P CA -0.326 62.684 63.100 -0.149 0.000 0.773 131 P CB 0.599 31.952 31.700 -0.578 0.000 0.879 132 V N 0.470 120.401 119.914 0.027 0.000 2.513 132 V HA 0.455 4.573 4.120 -0.003 0.000 0.299 132 V C 0.286 176.433 176.094 0.087 0.000 1.035 132 V CA -1.211 61.114 62.300 0.042 0.000 0.889 132 V CB 1.391 33.237 31.823 0.039 0.000 0.988 132 V HN 0.418 8.608 8.190 0.000 0.000 0.440 133 E N 2.498 122.739 120.200 0.068 0.000 2.442 133 E HA 0.173 4.521 4.350 -0.003 0.000 0.262 133 E C -0.282 176.358 176.600 0.068 0.000 1.004 133 E CA -0.292 56.155 56.400 0.078 0.000 0.928 133 E CB 1.156 30.886 29.700 0.050 0.000 0.937 133 E HN 0.736 9.096 8.360 0.000 0.000 0.446 134 V N 6.960 126.914 119.914 0.066 0.000 2.584 134 V HA -0.048 4.070 4.120 -0.003 0.000 0.303 134 V C -1.932 174.190 176.094 0.046 0.000 1.035 134 V CA -0.748 61.584 62.300 0.053 0.000 1.172 134 V CB -0.028 31.819 31.823 0.041 0.000 0.896 134 V HN 0.748 8.938 8.190 0.000 0.000 0.486 135 P HA 0.056 4.476 4.420 0.000 0.000 0.264 135 P C 0.765 178.088 177.300 0.037 0.000 1.183 135 P CA 0.470 63.593 63.100 0.039 0.000 0.763 135 P CB 0.634 32.357 31.700 0.039 0.000 0.807 136 A N 3.668 126.506 122.820 0.030 0.000 1.915 136 A HA -0.311 4.007 4.320 -0.003 0.000 0.220 136 A C 2.135 179.737 177.584 0.030 0.000 1.198 136 A CA 2.165 54.218 52.037 0.027 0.000 0.647 136 A CB -1.265 17.747 19.000 0.020 0.000 0.825 136 A HN 0.676 8.826 8.150 0.000 0.000 0.456 137 E N -0.997 119.220 120.200 0.028 0.000 2.077 137 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 137 E C 1.952 178.578 176.600 0.044 0.000 0.989 137 E CA 1.295 57.712 56.400 0.027 0.000 0.800 137 E CB -0.177 29.534 29.700 0.018 0.000 0.746 137 E HN 0.467 8.827 8.360 0.000 0.000 0.452 138 L N 1.961 123.219 121.223 0.058 0.000 1.994 138 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 138 L C 2.602 179.538 176.870 0.110 0.000 1.071 138 L CA 2.171 57.069 54.840 0.098 0.000 0.745 138 L CB -0.595 41.523 42.059 0.099 0.000 0.892 138 L HN 0.103 8.333 8.230 0.000 0.000 0.431 139 R N -0.746 119.797 120.500 0.072 0.000 2.091 139 R HA -0.190 4.149 4.340 -0.003 0.000 0.238 139 R C 2.251 178.586 176.300 0.059 0.000 1.136 139 R CA 1.669 57.804 56.100 0.058 0.000 0.959 139 R CB -0.898 29.425 30.300 0.038 0.000 0.856 139 R HN 0.320 8.590 8.270 0.000 0.000 0.437 140 R N 0.723 121.253 120.500 0.050 0.000 2.091 140 R HA -0.086 4.252 4.340 -0.003 0.000 0.238 140 R C 2.547 178.881 176.300 0.057 0.000 1.136 140 R CA 1.665 57.788 56.100 0.038 0.000 0.959 140 R CB -0.440 29.875 30.300 0.025 0.000 0.856 140 R HN 0.421 8.691 8.270 0.000 0.000 0.437 141 A N 1.042 123.922 122.820 0.100 0.000 1.873 141 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 141 A C 2.185 179.983 177.584 0.358 0.000 1.186 141 A CA 1.017 53.154 52.037 0.168 0.000 0.616 141 A CB -0.475 18.596 19.000 0.119 0.000 0.823 141 A HN 0.163 8.313 8.150 0.000 0.000 0.442 142 L N -0.121 121.295 121.223 0.321 0.000 2.046 142 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 142 L C 1.623 178.564 176.870 0.118 0.000 1.077 142 L CA 1.268 56.228 54.840 0.201 0.000 0.747 142 L CB -0.271 41.825 42.059 0.062 0.000 0.896 142 L HN 0.227 8.457 8.230 0.000 0.000 0.432 143 S N -0.134 115.606 115.700 0.065 0.000 2.967 143 S HA 0.105 4.574 4.470 -0.003 0.000 0.254 143 S C 1.254 175.836 174.600 -0.030 0.000 1.089 143 S CA 0.098 58.305 58.200 0.013 0.000 1.183 143 S CB -0.327 62.876 63.200 0.005 0.000 0.848 143 S HN 0.303 8.613 8.310 0.000 0.000 0.477 144 R N -0.519 119.944 120.500 -0.061 0.000 2.394 144 R HA 0.181 4.519 4.340 -0.003 0.000 0.220 144 R C -0.194 175.816 176.300 -0.483 0.000 0.887 144 R CA 0.380 56.322 56.100 -0.263 0.000 1.034 144 R CB 0.345 30.447 30.300 -0.330 0.000 1.179 144 R HN 0.387 8.657 8.270 0.000 0.000 0.561 145 Y N 0.401 120.687 120.300 -0.024 0.000 2.736 145 Y HA 0.442 4.991 4.550 -0.002 0.000 0.293 145 Y C 0.249 176.106 175.900 -0.071 0.000 1.062 145 Y CA -0.799 57.273 58.100 -0.047 0.000 1.247 145 Y CB 0.682 39.101 38.460 -0.068 0.000 1.200 145 Y HN -0.039 8.241 8.280 0.000 0.000 0.552 146 A N 0.240 123.067 122.820 0.012 0.000 2.354 146 A HA 0.395 4.713 4.320 -0.003 0.000 0.269 146 A C -0.015 177.561 177.584 -0.013 0.000 1.109 146 A CA -0.481 51.550 52.037 -0.009 0.000 0.800 146 A CB 0.545 19.532 19.000 -0.022 0.000 1.045 146 A HN 0.183 8.333 8.150 0.000 0.000 0.489 147 V N 4.849 124.751 119.914 -0.021 0.000 2.393 147 V HA 0.271 4.389 4.120 -0.003 0.000 0.257 147 V C 0.108 176.190 176.094 -0.020 0.000 1.040 147 V CA 0.350 62.638 62.300 -0.022 0.000 1.097 147 V CB -0.573 31.232 31.823 -0.030 0.000 1.101 147 V HN 0.734 8.924 8.190 0.000 0.000 0.479 148 V N 5.074 124.978 119.914 -0.017 0.000 2.532 148 V HA 0.989 5.108 4.120 -0.003 0.000 0.295 148 V C 0.291 176.376 176.094 -0.015 0.000 1.041 148 V CA -0.283 62.006 62.300 -0.018 0.000 0.926 148 V CB 1.136 32.946 31.823 -0.021 0.000 0.992 148 V HN 0.883 9.073 8.190 0.000 0.000 0.457 149 A N 0.000 122.811 122.820 -0.015 0.000 2.254 149 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 149 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 149 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 149 A HN 0.000 8.150 8.150 0.000 0.000 0.486