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 3l8m_1_B DATA FIRST_RESID 2 DATA SEQUENCE KANLLCGNRN LPKHILVEHK HEHWIGIDRG TLILLESGIT PQFAVGDFXX DATA SEQUENCE XXXXERNFIX XXXXXXXXXX XXDDTDLALG IDQAVKRGYR NIDVYGATGG DATA SEQUENCE RLDHFXGALQ ILEKPEYAKX NINIKLIDDT NEIQFIQKGQ FNVTYSEQFP DATA SEQUENCE YISFIPVXYP TVISLKGXXX XXXXXTLKLG STLTISXXXS QSCGNIEXXX DATA SEQUENCE GSVLXIRSKD 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.671 176.600 0.119 0.000 0.988 2 K CA 0.000 56.335 56.287 0.080 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 A N 3.280 126.066 122.820 -0.056 0.000 2.342 3 A HA 0.587 4.908 4.320 0.001 0.000 0.323 3 A C -1.226 176.132 177.584 -0.376 0.000 1.125 3 A CA -0.826 50.971 52.037 -0.401 0.000 0.785 3 A CB 0.835 19.237 19.000 -0.996 0.000 1.221 3 A HN 0.789 8.939 8.150 -0.000 0.000 0.463 4 N N 1.183 119.562 118.700 -0.536 0.000 2.446 4 N HA 0.527 5.267 4.740 0.001 0.000 0.265 4 N C -1.498 173.742 175.510 -0.450 0.000 0.975 4 N CA -0.437 52.187 53.050 -0.710 0.000 0.928 4 N CB 1.515 38.889 38.487 -1.856 0.000 1.160 4 N HN 0.455 8.835 8.380 -0.000 0.000 0.495 5 L N 2.494 123.654 121.223 -0.105 0.000 2.317 5 L HA 0.511 4.851 4.340 0.001 0.000 0.281 5 L C -0.837 176.250 176.870 0.363 0.000 1.024 5 L CA -0.640 54.244 54.840 0.073 0.000 0.810 5 L CB 1.396 43.447 42.059 -0.013 0.000 1.240 5 L HN 0.435 8.665 8.230 -0.000 0.000 0.427 6 L N 4.076 125.526 121.223 0.378 0.000 2.342 6 L HA 0.474 4.815 4.340 0.001 0.000 0.276 6 L C -0.187 176.801 176.870 0.196 0.000 0.997 6 L CA -0.148 54.906 54.840 0.357 0.000 0.838 6 L CB 1.058 43.281 42.059 0.273 0.000 1.224 6 L HN 0.805 9.035 8.230 -0.000 0.000 0.416 7 C N 2.036 121.455 119.300 0.198 0.000 2.751 7 C HA 0.966 5.426 4.460 0.001 0.000 0.248 7 C C 0.499 175.559 174.990 0.117 0.000 1.710 7 C CA -0.228 58.888 59.018 0.163 0.000 1.676 7 C CB -1.302 26.579 27.740 0.236 0.000 3.106 7 C HN 1.094 9.324 8.230 -0.000 0.000 0.502 8 G N 1.691 110.542 108.800 0.084 0.000 2.337 8 G HA2 0.353 4.313 3.960 0.001 0.000 0.298 8 G HA3 0.353 4.313 3.960 0.001 0.000 0.298 8 G C -0.648 174.274 174.900 0.038 0.000 1.335 8 G CA -0.005 45.117 45.100 0.036 0.000 0.875 8 G HN 0.502 8.792 8.290 -0.000 0.000 0.579 9 N N -1.603 117.105 118.700 0.013 0.000 2.160 9 N HA 0.184 4.925 4.740 0.001 0.000 0.226 9 N C 0.288 175.802 175.510 0.007 0.000 1.256 9 N CA -0.384 52.667 53.050 0.002 0.000 0.890 9 N CB 0.631 39.104 38.487 -0.023 0.000 1.116 9 N HN 0.522 8.902 8.380 -0.000 0.000 0.517 10 R N 0.834 121.345 120.500 0.019 0.000 2.349 10 R HA 0.347 4.687 4.340 0.001 0.000 0.299 10 R C -0.254 176.063 176.300 0.029 0.000 1.027 10 R CA -0.502 55.606 56.100 0.013 0.000 0.958 10 R CB 0.154 30.457 30.300 0.005 0.000 1.047 10 R HN 0.270 8.540 8.270 -0.000 0.000 0.468 11 N N 0.562 119.269 118.700 0.013 0.000 2.741 11 N HA -0.201 4.540 4.740 0.001 0.000 0.250 11 N C -0.812 174.729 175.510 0.052 0.000 1.115 11 N CA -0.018 53.042 53.050 0.017 0.000 0.724 11 N CB -1.068 37.422 38.487 0.006 0.000 1.090 11 N HN 0.440 8.820 8.380 -0.000 0.000 0.558 12 L N 0.648 121.903 121.223 0.053 0.000 2.416 12 L HA 0.311 4.651 4.340 0.001 0.000 0.272 12 L C -1.584 175.312 176.870 0.044 0.000 1.161 12 L CA -1.508 53.383 54.840 0.086 0.000 0.845 12 L CB 0.085 42.167 42.059 0.039 0.000 1.119 12 L HN -0.188 8.042 8.230 -0.000 0.000 0.464 13 P HA 0.001 4.421 4.420 -0.000 0.000 0.267 13 P C -0.769 176.485 177.300 -0.077 0.000 1.201 13 P CA -0.085 63.030 63.100 0.026 0.000 0.775 13 P CB 0.411 32.173 31.700 0.104 0.000 0.854 14 K N 1.709 122.009 120.400 -0.167 0.000 2.401 14 K HA 0.006 4.327 4.320 0.001 0.000 0.278 14 K C 0.437 176.837 176.600 -0.334 0.000 1.018 14 K CA 0.202 56.273 56.287 -0.360 0.000 0.981 14 K CB -0.407 31.736 32.500 -0.595 0.000 0.933 14 K HN 0.637 8.887 8.250 -0.000 0.000 0.477 15 H N -0.159 118.861 119.070 -0.084 0.000 3.010 15 H HA -0.215 4.342 4.556 0.001 0.000 0.272 15 H C 1.117 176.351 175.328 -0.156 0.000 1.151 15 H CA 0.211 56.196 56.048 -0.106 0.000 1.159 15 H CB -1.275 28.439 29.762 -0.081 0.000 1.295 15 H HN 0.580 8.860 8.280 -0.000 0.000 0.344 16 I N 0.966 121.473 120.570 -0.104 0.000 2.208 16 I HA -0.226 3.945 4.170 0.001 0.000 0.245 16 I C 2.001 178.017 176.117 -0.168 0.000 1.097 16 I CA 1.648 62.821 61.300 -0.211 0.000 1.363 16 I CB -0.150 37.698 38.000 -0.254 0.000 1.051 16 I HN 0.417 8.627 8.210 -0.000 0.000 0.413 17 L N -1.269 119.824 121.223 -0.217 0.000 2.313 17 L HA -0.079 4.262 4.340 0.001 0.000 0.214 17 L C 2.147 178.894 176.870 -0.206 0.000 1.119 17 L CA 0.340 54.985 54.840 -0.324 0.000 0.809 17 L CB -0.402 41.426 42.059 -0.385 0.000 0.933 17 L HN 0.097 8.327 8.230 -0.000 0.000 0.449 18 V N -0.824 119.019 119.914 -0.118 0.000 2.949 18 V HA -0.055 4.065 4.120 0.001 0.000 0.245 18 V C 2.000 178.070 176.094 -0.040 0.000 1.086 18 V CA 0.836 63.078 62.300 -0.097 0.000 1.097 18 V CB 0.147 31.912 31.823 -0.097 0.000 0.762 18 V HN 0.363 8.553 8.190 -0.000 0.000 0.470 19 E N -0.619 119.575 120.200 -0.009 0.000 2.358 19 E HA -0.049 4.302 4.350 0.001 0.000 0.195 19 E C 0.990 177.747 176.600 0.261 0.000 1.010 19 E CA 0.776 57.211 56.400 0.058 0.000 0.856 19 E CB 0.022 29.706 29.700 -0.027 0.000 0.795 19 E HN 0.729 9.089 8.360 -0.000 0.000 0.504 20 H N -0.653 118.468 119.070 0.086 0.000 2.567 20 H HA 0.189 4.745 4.556 0.001 0.000 0.267 20 H C 1.237 176.696 175.328 0.218 0.000 1.148 20 H CA -0.274 55.886 56.048 0.186 0.000 1.031 20 H CB 0.619 30.561 29.762 0.299 0.000 1.691 20 H HN -0.083 8.197 8.280 -0.000 0.000 0.588 21 K N 0.767 121.207 120.400 0.066 0.000 2.281 21 K HA -0.153 4.168 4.320 0.001 0.000 0.203 21 K C 0.589 177.060 176.600 -0.215 0.000 1.046 21 K CA 1.173 57.351 56.287 -0.182 0.000 0.938 21 K CB 0.148 32.404 32.500 -0.406 0.000 0.737 21 K HN 0.500 8.750 8.250 -0.000 0.000 0.458 22 H N 0.031 119.188 119.070 0.145 0.000 2.505 22 H HA 0.211 4.768 4.556 0.001 0.000 0.289 22 H C -0.178 175.183 175.328 0.054 0.000 1.052 22 H CA -0.013 56.084 56.048 0.081 0.000 1.156 22 H CB 0.314 30.101 29.762 0.041 0.000 1.507 22 H HN 0.293 8.573 8.280 -0.000 0.000 0.548 23 E N 0.202 120.518 120.200 0.194 0.000 2.302 23 E HA 0.172 4.523 4.350 0.001 0.000 0.255 23 E C -0.523 176.080 176.600 0.005 0.000 1.099 23 E CA -0.841 55.594 56.400 0.058 0.000 0.929 23 E CB 0.916 30.593 29.700 -0.038 0.000 1.203 23 E HN 0.310 8.670 8.360 -0.000 0.000 0.459 24 H N -0.090 118.957 119.070 -0.039 0.000 2.944 24 H HA 0.123 4.679 4.556 0.001 0.000 0.278 24 H C -1.151 174.036 175.328 -0.234 0.000 1.083 24 H CA 0.097 56.138 56.048 -0.010 0.000 1.479 24 H CB 0.015 29.849 29.762 0.121 0.000 1.486 24 H HN 0.204 8.484 8.280 -0.000 0.000 0.493 25 W N 3.812 125.127 121.300 0.025 0.000 2.551 25 W HA 0.550 5.210 4.660 0.001 0.000 0.330 25 W C -0.442 175.984 176.519 -0.155 0.000 1.063 25 W CA -0.549 56.764 57.345 -0.053 0.000 1.222 25 W CB 1.121 30.549 29.460 -0.053 0.000 1.349 25 W HN 0.364 8.544 8.180 -0.000 0.000 0.536 26 I N 2.574 123.144 120.570 -0.000 0.000 2.498 26 I HA 0.478 4.649 4.170 0.001 0.000 0.290 26 I C 0.551 176.617 176.117 -0.084 0.000 1.032 26 I CA -0.912 60.216 61.300 -0.287 0.000 1.073 26 I CB 1.629 39.245 38.000 -0.641 0.000 1.251 26 I HN 0.501 8.711 8.210 -0.000 0.000 0.426 27 G N 6.829 115.569 108.800 -0.100 0.000 2.377 27 G HA2 0.626 4.587 3.960 0.001 0.000 0.299 27 G HA3 0.626 4.587 3.960 0.001 0.000 0.299 27 G C -0.540 174.363 174.900 0.006 0.000 1.150 27 G CA -0.238 44.860 45.100 -0.004 0.000 0.847 27 G HN 0.384 8.674 8.290 -0.000 0.000 0.501 28 I N 2.895 123.495 120.570 0.050 0.000 2.521 28 I HA 0.266 4.437 4.170 0.001 0.000 0.277 28 I C 0.068 176.231 176.117 0.077 0.000 1.054 28 I CA -0.175 61.169 61.300 0.074 0.000 1.117 28 I CB 0.560 38.617 38.000 0.095 0.000 1.217 28 I HN 0.625 8.835 8.210 -0.000 0.000 0.469 29 D N 2.982 123.421 120.400 0.064 0.000 4.744 29 D HA -0.270 4.370 4.640 0.001 0.000 0.141 29 D C 1.456 177.773 176.300 0.028 0.000 0.668 29 D CA 1.342 55.371 54.000 0.048 0.000 1.194 29 D CB -0.258 40.571 40.800 0.049 0.000 0.713 29 D HN 0.410 8.780 8.370 -0.000 0.000 0.567 30 R N 1.469 121.978 120.500 0.015 0.000 2.254 30 R HA 0.280 4.620 4.340 0.001 0.000 0.195 30 R C 2.124 178.425 176.300 0.001 0.000 0.957 30 R CA 1.896 57.996 56.100 0.000 0.000 1.024 30 R CB -0.637 29.653 30.300 -0.017 0.000 0.952 30 R HN 0.392 8.662 8.270 -0.000 0.000 0.484 31 G N -0.843 107.969 108.800 0.020 0.000 2.442 31 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 31 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 31 G C 1.262 176.162 174.900 0.000 0.000 1.141 31 G CA 1.426 46.541 45.100 0.024 0.000 0.763 31 G HN 0.330 8.620 8.290 -0.000 0.000 0.554 32 T N 1.036 115.596 114.554 0.010 0.000 2.635 32 T HA -0.185 4.166 4.350 0.001 0.000 0.267 32 T C 2.244 176.933 174.700 -0.018 0.000 1.040 32 T CA 1.360 63.461 62.100 0.002 0.000 1.156 32 T CB -0.296 68.583 68.868 0.018 0.000 0.863 32 T HN 0.142 8.382 8.240 -0.000 0.000 0.430 33 L N 0.859 122.072 121.223 -0.016 0.000 2.042 33 L HA 0.004 4.345 4.340 0.001 0.000 0.210 33 L C 2.198 179.039 176.870 -0.048 0.000 1.076 33 L CA 1.516 56.341 54.840 -0.026 0.000 0.749 33 L CB -0.584 41.463 42.059 -0.019 0.000 0.893 33 L HN 0.309 8.539 8.230 -0.000 0.000 0.432 34 I N -1.234 119.302 120.570 -0.058 0.000 2.264 34 I HA -0.340 3.830 4.170 0.001 0.000 0.248 34 I C 2.347 178.384 176.117 -0.133 0.000 1.111 34 I CA 1.296 62.543 61.300 -0.088 0.000 1.382 34 I CB -0.363 37.583 38.000 -0.090 0.000 1.060 34 I HN 0.279 8.489 8.210 -0.000 0.000 0.418 35 L N 0.111 121.248 121.223 -0.143 0.000 2.056 35 L HA -0.206 4.135 4.340 0.001 0.000 0.207 35 L C 2.541 179.326 176.870 -0.142 0.000 1.078 35 L CA 1.256 55.977 54.840 -0.198 0.000 0.749 35 L CB -0.468 41.495 42.059 -0.161 0.000 0.901 35 L HN 0.261 8.491 8.230 -0.000 0.000 0.433 36 L N -0.452 120.720 121.223 -0.086 0.000 2.083 36 L HA -0.207 4.134 4.340 0.001 0.000 0.209 36 L C 2.332 179.162 176.870 -0.068 0.000 1.083 36 L CA 1.356 56.159 54.840 -0.061 0.000 0.752 36 L CB -0.515 41.524 42.059 -0.035 0.000 0.899 36 L HN 0.327 8.557 8.230 -0.000 0.000 0.433 37 E N -0.544 119.612 120.200 -0.073 0.000 2.418 37 E HA -0.093 4.257 4.350 0.001 0.000 0.197 37 E C 1.591 178.138 176.600 -0.087 0.000 1.026 37 E CA 0.660 57.019 56.400 -0.069 0.000 0.862 37 E CB 0.126 29.788 29.700 -0.063 0.000 0.799 37 E HN 0.308 8.668 8.360 -0.000 0.000 0.518 38 S N -0.553 115.075 115.700 -0.120 0.000 2.572 38 S HA 0.204 4.675 4.470 0.001 0.000 0.228 38 S C 1.010 175.527 174.600 -0.139 0.000 0.963 38 S CA 0.330 58.443 58.200 -0.145 0.000 0.939 38 S CB 1.103 64.175 63.200 -0.214 0.000 0.804 38 S HN 0.440 8.750 8.310 -0.000 0.000 0.480 39 G N 2.021 110.757 108.800 -0.106 0.000 2.176 39 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 39 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 39 G C -0.106 174.738 174.900 -0.093 0.000 1.024 39 G CA -0.110 44.940 45.100 -0.083 0.000 0.755 39 G HN 0.530 8.820 8.290 -0.000 0.000 0.507 40 I N 0.969 121.468 120.570 -0.118 0.000 2.378 40 I HA 0.312 4.483 4.170 0.001 0.000 0.291 40 I C 0.218 176.307 176.117 -0.047 0.000 0.992 40 I CA -0.662 60.572 61.300 -0.110 0.000 1.154 40 I CB 1.971 39.830 38.000 -0.236 0.000 1.315 40 I HN -0.008 8.202 8.210 -0.000 0.000 0.448 41 T N 7.292 121.848 114.554 0.003 0.000 2.727 41 T HA 0.290 4.641 4.350 0.001 0.000 0.298 41 T C -2.300 172.438 174.700 0.063 0.000 0.942 41 T CA -1.084 61.034 62.100 0.030 0.000 0.997 41 T CB 0.565 69.458 68.868 0.040 0.000 0.917 41 T HN 0.284 8.524 8.240 -0.000 0.000 0.487 42 P HA 0.157 4.577 4.420 -0.000 0.000 0.271 42 P C 1.034 178.387 177.300 0.088 0.000 1.216 42 P CA -0.407 62.733 63.100 0.067 0.000 0.776 42 P CB 0.667 32.382 31.700 0.025 0.000 0.881 43 Q N 1.544 121.399 119.800 0.091 0.000 2.135 43 Q HA -0.034 4.307 4.340 0.001 0.000 0.204 43 Q C 0.632 176.820 176.000 0.313 0.000 0.981 43 Q CA 1.602 57.530 55.803 0.209 0.000 0.856 43 Q CB -0.421 28.486 28.738 0.282 0.000 0.902 43 Q HN 0.683 8.953 8.270 -0.000 0.000 0.425 44 F N -3.706 116.305 119.950 0.102 0.000 2.770 44 F HA 0.696 5.224 4.527 0.001 0.000 0.313 44 F C -1.877 173.966 175.800 0.071 0.000 1.154 44 F CA -1.485 56.562 58.000 0.078 0.000 0.923 44 F CB 0.616 39.660 39.000 0.074 0.000 1.301 44 F HN -0.181 8.119 8.300 -0.000 0.000 0.449 45 A N 1.194 124.184 122.820 0.284 0.000 2.454 45 A HA 0.921 5.242 4.320 0.001 0.000 0.302 45 A C -1.922 175.804 177.584 0.238 0.000 1.079 45 A CA -0.924 51.202 52.037 0.149 0.000 0.731 45 A CB 1.888 20.942 19.000 0.090 0.000 1.299 45 A HN 1.196 9.345 8.150 -0.000 0.000 0.413 46 V N 0.217 120.231 119.914 0.167 0.000 2.925 46 V HA 0.860 4.980 4.120 0.001 0.000 0.311 46 V C 0.492 176.648 176.094 0.104 0.000 1.104 46 V CA 0.356 62.752 62.300 0.160 0.000 0.954 46 V CB 1.402 33.341 31.823 0.193 0.000 1.022 46 V HN 2.485 10.675 8.190 -0.000 0.000 0.427 47 G N 2.041 110.894 108.800 0.087 0.000 2.721 47 G HA2 0.351 4.312 3.960 0.001 0.000 0.686 47 G HA3 0.351 4.312 3.960 0.001 0.000 0.686 47 G C -0.628 174.305 174.900 0.054 0.000 1.236 47 G CA -0.057 45.084 45.100 0.067 0.000 0.786 47 G HN 1.269 9.559 8.290 -0.000 0.000 0.616 48 D N -0.290 120.136 120.400 0.043 0.000 2.358 48 D HA 0.986 5.627 4.640 0.001 0.000 0.244 48 D C 1.507 177.824 176.300 0.027 0.000 1.163 48 D CA 2.088 56.108 54.000 0.033 0.000 0.945 48 D CB 0.447 41.263 40.800 0.028 0.000 1.152 48 D HN 2.481 10.851 8.370 -0.000 0.000 0.451 57 R N 0.017 120.547 120.500 0.051 0.000 2.369 57 R HA 0.464 4.805 4.340 0.001 0.000 0.210 57 R C 1.973 178.285 176.300 0.020 0.000 0.881 57 R CA 1.750 57.871 56.100 0.035 0.000 1.031 57 R CB -1.193 29.125 30.300 0.031 0.000 1.184 57 R HN 1.128 9.398 8.270 -0.000 0.000 0.581 58 N N -0.067 118.645 118.700 0.020 0.000 2.370 58 N HA 0.407 5.147 4.740 0.001 0.000 0.198 58 N C 1.175 176.682 175.510 -0.004 0.000 1.156 58 N CA 0.312 53.368 53.050 0.010 0.000 0.839 58 N CB -0.955 37.541 38.487 0.015 0.000 0.989 58 N HN 0.720 9.100 8.380 -0.000 0.000 0.468 59 F N -0.055 119.885 119.950 -0.016 0.000 1.996 59 F HA 0.628 5.156 4.527 0.001 0.000 0.241 59 F C 2.091 177.848 175.800 -0.071 0.000 1.049 59 F CA 0.211 58.172 58.000 -0.064 0.000 1.222 59 F CB -1.026 37.899 39.000 -0.125 0.000 1.834 59 F HN 1.414 9.714 8.300 -0.000 0.000 0.508 75 D N 0.529 120.935 120.400 0.010 0.000 2.419 75 D HA 0.515 5.156 4.640 0.001 0.000 0.234 75 D C -0.202 176.113 176.300 0.024 0.000 1.014 75 D CA -0.070 53.938 54.000 0.014 0.000 0.919 75 D CB 2.219 43.030 40.800 0.020 0.000 1.366 75 D HN 0.136 8.506 8.370 -0.000 0.000 0.490 76 T N -1.448 113.121 114.554 0.026 0.000 2.882 76 T HA 0.179 4.530 4.350 0.001 0.000 0.287 76 T C 0.773 175.505 174.700 0.053 0.000 1.014 76 T CA -0.545 61.578 62.100 0.038 0.000 1.049 76 T CB 0.819 69.706 68.868 0.032 0.000 1.001 76 T HN 0.067 8.307 8.240 -0.000 0.000 0.525 77 D N 0.165 120.606 120.400 0.068 0.000 2.133 77 D HA -0.098 4.543 4.640 0.001 0.000 0.195 77 D C 1.836 178.189 176.300 0.088 0.000 0.997 77 D CA 0.857 54.906 54.000 0.081 0.000 0.840 77 D CB -0.277 40.576 40.800 0.088 0.000 0.947 77 D HN 0.439 8.809 8.370 -0.000 0.000 0.452 78 L N 0.497 121.767 121.223 0.079 0.000 2.156 78 L HA 0.056 4.397 4.340 0.001 0.000 0.208 78 L C 2.035 178.936 176.870 0.051 0.000 1.095 78 L CA 1.386 56.264 54.840 0.062 0.000 0.770 78 L CB -0.590 41.487 42.059 0.030 0.000 0.914 78 L HN -0.041 8.189 8.230 -0.000 0.000 0.439 79 A N -0.618 122.229 122.820 0.045 0.000 1.930 79 A HA -0.102 4.219 4.320 0.001 0.000 0.217 79 A C 2.235 179.868 177.584 0.082 0.000 1.175 79 A CA 1.692 53.763 52.037 0.057 0.000 0.627 79 A CB -0.707 18.316 19.000 0.038 0.000 0.815 79 A HN 0.477 8.627 8.150 -0.000 0.000 0.443 80 L N -0.808 120.462 121.223 0.080 0.000 2.005 80 L HA -0.104 4.237 4.340 0.001 0.000 0.207 80 L C 2.886 179.835 176.870 0.131 0.000 1.072 80 L CA 1.197 56.091 54.840 0.090 0.000 0.744 80 L CB -0.878 41.230 42.059 0.081 0.000 0.895 80 L HN 0.478 8.708 8.230 -0.000 0.000 0.433 81 G N 0.114 109.013 108.800 0.165 0.000 2.442 81 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 81 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 81 G C 1.575 176.601 174.900 0.210 0.000 1.141 81 G CA 0.772 46.031 45.100 0.265 0.000 0.763 81 G HN 0.297 8.587 8.290 -0.000 0.000 0.554 82 I N 0.432 121.059 120.570 0.096 0.000 2.353 82 I HA -0.072 4.099 4.170 0.001 0.000 0.248 82 I C 2.367 178.502 176.117 0.031 0.000 1.119 82 I CA 1.236 62.546 61.300 0.017 0.000 1.417 82 I CB -0.130 37.846 38.000 -0.040 0.000 1.078 82 I HN 0.124 8.334 8.210 -0.000 0.000 0.421 83 D N 0.494 120.959 120.400 0.108 0.000 2.117 83 D HA -0.264 4.376 4.640 0.001 0.000 0.197 83 D C 2.133 178.495 176.300 0.103 0.000 0.987 83 D CA 1.225 55.319 54.000 0.157 0.000 0.829 83 D CB 0.106 41.003 40.800 0.162 0.000 0.961 83 D HN 0.089 8.459 8.370 -0.000 0.000 0.460 84 Q N 0.003 119.855 119.800 0.086 0.000 2.119 84 Q HA 0.029 4.370 4.340 0.001 0.000 0.201 84 Q C 1.843 177.905 176.000 0.104 0.000 0.972 84 Q CA 1.733 57.540 55.803 0.006 0.000 0.847 84 Q CB -0.579 28.046 28.738 -0.188 0.000 0.903 84 Q HN 0.299 8.569 8.270 -0.000 0.000 0.433 85 A N -0.635 122.311 122.820 0.211 0.000 1.858 85 A HA -0.138 4.183 4.320 0.001 0.000 0.216 85 A C 2.259 179.981 177.584 0.230 0.000 1.190 85 A CA 1.701 53.870 52.037 0.220 0.000 0.617 85 A CB -0.982 17.996 19.000 -0.038 0.000 0.827 85 A HN 0.254 8.404 8.150 -0.000 0.000 0.443 86 V N 0.396 120.357 119.914 0.078 0.000 2.287 86 V HA -0.316 3.805 4.120 0.001 0.000 0.248 86 V C 2.438 178.585 176.094 0.088 0.000 1.053 86 V CA 2.464 64.790 62.300 0.043 0.000 1.027 86 V CB -0.754 31.042 31.823 -0.045 0.000 0.646 86 V HN 0.556 8.746 8.190 -0.000 0.000 0.447 87 K N -0.198 120.255 120.400 0.089 0.000 2.209 87 K HA -0.091 4.230 4.320 0.001 0.000 0.204 87 K C 1.984 178.612 176.600 0.047 0.000 1.048 87 K CA 0.987 57.310 56.287 0.061 0.000 0.940 87 K CB -0.191 32.331 32.500 0.037 0.000 0.729 87 K HN 0.407 8.657 8.250 -0.000 0.000 0.451 88 R N -0.092 120.464 120.500 0.092 0.000 2.325 88 R HA 0.028 4.369 4.340 0.001 0.000 0.214 88 R C 0.801 177.084 176.300 -0.028 0.000 0.961 88 R CA 0.511 56.653 56.100 0.070 0.000 1.086 88 R CB 0.317 30.733 30.300 0.193 0.000 1.037 88 R HN 0.403 8.673 8.270 -0.000 0.000 0.493 89 G N 0.329 109.128 108.800 -0.002 0.000 2.179 89 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 89 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 89 G C -0.102 174.736 174.900 -0.103 0.000 0.977 89 G CA -0.208 44.849 45.100 -0.073 0.000 0.641 89 G HN 0.337 8.627 8.290 -0.000 0.000 0.533 90 Y N 0.664 120.933 120.300 -0.052 0.000 2.610 90 Y HA 0.325 4.875 4.550 0.001 0.000 0.332 90 Y C 1.968 177.823 175.900 -0.075 0.000 1.201 90 Y CA 0.885 58.939 58.100 -0.076 0.000 1.465 90 Y CB 0.616 39.031 38.460 -0.074 0.000 1.283 90 Y HN 0.386 8.666 8.280 -0.000 0.000 0.563 91 R N 0.566 121.105 120.500 0.065 0.000 2.221 91 R HA 0.206 4.546 4.340 0.001 0.000 0.195 91 R C -0.566 175.737 176.300 0.005 0.000 0.956 91 R CA 0.159 56.269 56.100 0.017 0.000 1.064 91 R CB 0.144 30.440 30.300 -0.007 0.000 1.049 91 R HN 0.523 8.793 8.270 -0.000 0.000 0.534 92 N N 1.294 120.005 118.700 0.019 0.000 2.501 92 N HA 0.341 5.082 4.740 0.001 0.000 0.245 92 N C -1.328 174.160 175.510 -0.036 0.000 0.974 92 N CA -0.447 52.595 53.050 -0.014 0.000 0.941 92 N CB 1.738 40.216 38.487 -0.014 0.000 1.122 92 N HN 0.064 8.444 8.380 -0.000 0.000 0.507 93 I N 1.967 122.489 120.570 -0.080 0.000 2.410 93 I HA 0.249 4.420 4.170 0.001 0.000 0.286 93 I C -0.894 175.136 176.117 -0.145 0.000 1.009 93 I CA -0.753 60.466 61.300 -0.135 0.000 1.111 93 I CB 1.465 39.371 38.000 -0.156 0.000 1.262 93 I HN 0.254 8.464 8.210 -0.000 0.000 0.443 94 D N 6.456 126.756 120.400 -0.167 0.000 2.344 94 D HA 0.360 5.001 4.640 0.001 0.000 0.239 94 D C -0.432 175.690 176.300 -0.297 0.000 1.064 94 D CA -0.223 53.636 54.000 -0.236 0.000 0.829 94 D CB 2.759 43.445 40.800 -0.189 0.000 1.129 94 D HN 0.039 8.409 8.370 -0.000 0.000 0.506 95 V N 3.320 123.035 119.914 -0.332 0.000 2.370 95 V HA 0.324 4.445 4.120 0.001 0.000 0.279 95 V C -0.607 175.309 176.094 -0.296 0.000 1.029 95 V CA -0.591 61.589 62.300 -0.201 0.000 0.870 95 V CB 0.195 31.960 31.823 -0.097 0.000 0.984 95 V HN 0.372 8.562 8.190 -0.000 0.000 0.451 96 Y N 1.288 121.664 120.300 0.127 0.000 2.509 96 Y HA 0.661 5.212 4.550 0.001 0.000 0.341 96 Y C 1.201 177.200 175.900 0.166 0.000 1.038 96 Y CA 0.019 58.220 58.100 0.168 0.000 1.089 96 Y CB 1.991 40.605 38.460 0.257 0.000 1.241 96 Y HN 0.798 9.078 8.280 -0.000 0.000 0.468 97 G N 0.491 109.472 108.800 0.302 0.000 2.160 97 G HA2 -0.254 3.707 3.960 0.001 0.000 0.251 97 G HA3 -0.254 3.707 3.960 0.001 0.000 0.251 97 G C 0.623 175.684 174.900 0.269 0.000 1.008 97 G CA 0.478 45.712 45.100 0.224 0.000 0.724 97 G HN 1.072 9.362 8.290 -0.000 0.000 0.514 98 A N -0.703 122.281 122.820 0.273 0.000 2.308 98 A HA 0.604 4.924 4.320 0.001 0.000 0.217 98 A C 1.389 179.205 177.584 0.387 0.000 1.216 98 A CA 1.703 53.961 52.037 0.368 0.000 0.864 98 A CB 0.089 19.190 19.000 0.168 0.000 0.902 98 A HN 1.659 9.809 8.150 -0.000 0.000 0.499 99 T N -3.485 111.191 114.554 0.204 0.000 2.918 99 T HA 0.647 4.997 4.350 0.001 0.000 0.286 99 T C 0.290 174.989 174.700 -0.002 0.000 1.026 99 T CA 0.011 62.095 62.100 -0.027 0.000 1.031 99 T CB 1.536 70.249 68.868 -0.257 0.000 1.046 99 T HN 1.906 10.146 8.240 -0.000 0.000 0.479 100 G N -0.021 108.740 108.800 -0.065 0.000 2.655 100 G HA2 0.395 4.356 3.960 0.001 0.000 0.680 100 G HA3 0.395 4.356 3.960 0.001 0.000 0.680 100 G C 0.490 175.404 174.900 0.023 0.000 1.302 100 G CA 0.086 45.170 45.100 -0.026 0.000 0.872 100 G HN 2.401 10.691 8.290 -0.000 0.000 0.540 101 G N -0.041 108.762 108.800 0.005 0.000 2.652 101 G HA2 -0.207 3.753 3.960 0.001 0.000 0.318 101 G HA3 -0.207 3.753 3.960 0.001 0.000 0.318 101 G C 0.588 175.510 174.900 0.036 0.000 1.295 101 G CA 1.172 46.277 45.100 0.008 0.000 0.999 101 G HN 1.540 9.830 8.290 -0.000 0.000 0.548 102 R N 0.462 120.985 120.500 0.039 0.000 2.458 102 R HA 0.268 4.608 4.340 0.001 0.000 0.303 102 R C 1.497 177.888 176.300 0.153 0.000 1.013 102 R CA -0.148 55.997 56.100 0.076 0.000 1.026 102 R CB 0.232 30.568 30.300 0.061 0.000 0.948 102 R HN 0.423 8.693 8.270 -0.000 0.000 0.417 103 L N 2.490 123.799 121.223 0.143 0.000 2.418 103 L HA -0.123 4.218 4.340 0.001 0.000 0.218 103 L C 1.509 178.502 176.870 0.205 0.000 1.125 103 L CA 0.616 55.579 54.840 0.205 0.000 0.835 103 L CB -0.302 41.855 42.059 0.162 0.000 0.953 103 L HN 0.683 8.913 8.230 -0.000 0.000 0.454 104 D N -1.258 119.229 120.400 0.145 0.000 2.178 104 D HA -0.286 4.354 4.640 0.001 0.000 0.202 104 D C 1.989 178.353 176.300 0.107 0.000 0.974 104 D CA 1.287 55.346 54.000 0.098 0.000 0.841 104 D CB -0.618 40.227 40.800 0.075 0.000 0.953 104 D HN 0.379 8.749 8.370 -0.000 0.000 0.478 105 H N -0.167 118.947 119.070 0.074 0.000 2.389 105 H HA -0.093 4.464 4.556 0.001 0.000 0.299 105 H C 0.553 175.942 175.328 0.101 0.000 1.081 105 H CA 0.512 56.604 56.048 0.074 0.000 1.345 105 H CB -0.435 29.377 29.762 0.083 0.000 1.393 105 H HN 0.166 8.446 8.280 -0.000 0.000 0.520 109 A N 1.135 123.776 122.820 -0.298 0.000 1.883 109 A HA 0.161 4.481 4.320 0.001 0.000 0.217 109 A C 2.372 179.795 177.584 -0.268 0.000 1.186 109 A CA 1.747 53.621 52.037 -0.271 0.000 0.624 109 A CB -0.657 18.173 19.000 -0.283 0.000 0.822 109 A HN 0.440 8.590 8.150 -0.000 0.000 0.444 110 L N -0.600 120.386 121.223 -0.396 0.000 2.079 110 L HA -0.259 4.082 4.340 0.001 0.000 0.210 110 L C 2.942 179.663 176.870 -0.248 0.000 1.081 110 L CA 1.235 55.877 54.840 -0.329 0.000 0.752 110 L CB -0.620 41.192 42.059 -0.411 0.000 0.896 110 L HN 0.450 8.680 8.230 -0.000 0.000 0.433 111 Q N -0.012 119.653 119.800 -0.225 0.000 2.030 111 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 111 Q C 2.344 178.238 176.000 -0.175 0.000 0.986 111 Q CA 1.467 57.157 55.803 -0.188 0.000 0.843 111 Q CB -0.373 28.280 28.738 -0.142 0.000 0.904 111 Q HN 0.456 8.726 8.270 -0.000 0.000 0.420 112 I N 1.241 121.739 120.570 -0.120 0.000 2.113 112 I HA -0.313 3.858 4.170 0.001 0.000 0.242 112 I C 2.543 178.651 176.117 -0.015 0.000 1.064 112 I CA 1.409 62.691 61.300 -0.030 0.000 1.320 112 I CB -1.602 36.391 38.000 -0.011 0.000 1.028 112 I HN 0.206 8.416 8.210 -0.000 0.000 0.406 113 L N 0.129 121.298 121.223 -0.089 0.000 2.189 113 L HA -0.224 4.117 4.340 0.001 0.000 0.214 113 L C 2.244 178.934 176.870 -0.299 0.000 1.097 113 L CA 1.373 56.165 54.840 -0.081 0.000 0.764 113 L CB -0.675 41.347 42.059 -0.061 0.000 0.900 113 L HN 0.351 8.581 8.230 -0.000 0.000 0.436 114 E N -0.685 119.203 120.200 -0.519 0.000 2.385 114 E HA -0.001 4.349 4.350 0.001 0.000 0.194 114 E C 0.238 176.568 176.600 -0.449 0.000 1.013 114 E CA -0.200 55.647 56.400 -0.921 0.000 0.866 114 E CB 0.313 29.564 29.700 -0.750 0.000 0.832 114 E HN 0.169 8.529 8.360 -0.000 0.000 0.500 115 K N 2.318 122.576 120.400 -0.236 0.000 2.511 115 K HA -0.084 4.236 4.320 0.001 0.000 0.277 115 K C -1.632 174.848 176.600 -0.199 0.000 1.025 115 K CA -0.335 55.807 56.287 -0.241 0.000 1.112 115 K CB 0.147 32.407 32.500 -0.401 0.000 0.859 115 K HN 0.085 8.335 8.250 -0.000 0.000 0.485 116 P HA -0.166 4.254 4.420 -0.000 0.000 0.221 116 P C 1.079 178.320 177.300 -0.099 0.000 1.150 116 P CA 1.036 64.096 63.100 -0.068 0.000 0.800 116 P CB 0.316 31.983 31.700 -0.057 0.000 0.787 117 E N -0.227 119.824 120.200 -0.248 0.000 2.160 117 E HA -0.185 4.166 4.350 0.001 0.000 0.195 117 E C 0.638 177.136 176.600 -0.170 0.000 0.991 117 E CA 0.967 57.198 56.400 -0.282 0.000 0.810 117 E CB -0.264 29.145 29.700 -0.486 0.000 0.742 117 E HN 0.268 8.628 8.360 -0.000 0.000 0.466 118 Y N -0.746 119.566 120.300 0.019 0.000 2.537 118 Y HA 0.325 4.876 4.550 0.001 0.000 0.303 118 Y C 1.300 177.238 175.900 0.063 0.000 1.176 118 Y CA 0.078 58.198 58.100 0.034 0.000 1.273 118 Y CB -0.397 38.080 38.460 0.028 0.000 1.110 118 Y HN 0.118 8.398 8.280 -0.000 0.000 0.518 119 A N 0.290 123.204 122.820 0.157 0.000 1.881 119 A HA 0.155 4.476 4.320 0.001 0.000 0.210 119 A C 1.959 179.600 177.584 0.094 0.000 1.239 119 A CA 0.832 52.953 52.037 0.139 0.000 0.629 119 A CB -0.828 18.241 19.000 0.114 0.000 0.906 119 A HN 0.267 8.417 8.150 -0.000 0.000 0.460 123 I N -0.114 120.475 120.570 0.032 0.000 2.797 123 I HA 0.509 4.679 4.170 0.001 0.000 0.310 123 I C -0.747 175.373 176.117 0.005 0.000 0.990 123 I CA -0.601 60.704 61.300 0.008 0.000 1.228 123 I CB 1.079 39.073 38.000 -0.011 0.000 1.406 123 I HN 0.224 8.434 8.210 -0.000 0.000 0.534 124 N N 6.961 125.649 118.700 -0.020 0.000 2.533 124 N HA 0.427 5.167 4.740 0.001 0.000 0.289 124 N C -1.690 173.791 175.510 -0.048 0.000 1.103 124 N CA -0.363 52.675 53.050 -0.019 0.000 0.877 124 N CB 1.392 39.868 38.487 -0.018 0.000 1.419 124 N HN 0.503 8.883 8.380 -0.000 0.000 0.517 125 I N 2.677 123.221 120.570 -0.043 0.000 2.509 125 I HA 0.463 4.633 4.170 0.001 0.000 0.293 125 I C -0.290 175.797 176.117 -0.049 0.000 1.020 125 I CA -0.758 60.498 61.300 -0.073 0.000 1.088 125 I CB 2.026 39.966 38.000 -0.099 0.000 1.267 125 I HN 0.412 8.622 8.210 -0.000 0.000 0.430 126 K N 5.858 126.208 120.400 -0.082 0.000 2.551 126 K HA 0.663 4.984 4.320 0.001 0.000 0.269 126 K C -1.944 174.588 176.600 -0.113 0.000 0.949 126 K CA -0.937 55.305 56.287 -0.075 0.000 0.849 126 K CB 2.074 34.525 32.500 -0.082 0.000 1.411 126 K HN 0.478 8.728 8.250 -0.000 0.000 0.432 127 L N 3.167 124.351 121.223 -0.066 0.000 2.289 127 L HA 0.564 4.904 4.340 0.001 0.000 0.285 127 L C -0.420 176.404 176.870 -0.076 0.000 1.049 127 L CA -0.951 53.853 54.840 -0.059 0.000 0.804 127 L CB 0.885 42.985 42.059 0.068 0.000 1.195 127 L HN 0.536 8.766 8.230 -0.000 0.000 0.428 128 I N 2.923 123.383 120.570 -0.182 0.000 2.545 128 I HA 0.408 4.579 4.170 0.001 0.000 0.292 128 I C -0.866 175.255 176.117 0.007 0.000 1.040 128 I CA -0.496 60.731 61.300 -0.122 0.000 1.068 128 I CB 2.283 40.107 38.000 -0.293 0.000 1.251 128 I HN 0.691 8.901 8.210 -0.000 0.000 0.424 129 D N 3.251 123.722 120.400 0.119 0.000 2.744 129 D HA 0.132 4.773 4.640 0.001 0.000 0.304 129 D C -0.144 176.244 176.300 0.145 0.000 1.179 129 D CA -0.447 53.637 54.000 0.139 0.000 1.024 129 D CB 1.313 42.155 40.800 0.069 0.000 1.453 129 D HN 0.576 8.946 8.370 -0.000 0.000 0.529 130 D N -1.078 119.375 120.400 0.087 0.000 2.354 130 D HA -0.107 4.533 4.640 0.001 0.000 0.216 130 D C 1.038 177.324 176.300 -0.024 0.000 0.970 130 D CA 1.328 55.349 54.000 0.034 0.000 0.905 130 D CB -0.215 40.579 40.800 -0.009 0.000 0.903 130 D HN 0.345 8.715 8.370 -0.000 0.000 0.508 131 T N -1.603 112.948 114.554 -0.004 0.000 2.969 131 T HA 0.165 4.515 4.350 0.001 0.000 0.258 131 T C 0.238 174.960 174.700 0.037 0.000 0.962 131 T CA -0.420 61.642 62.100 -0.064 0.000 0.903 131 T CB 0.407 69.245 68.868 -0.050 0.000 1.177 131 T HN 0.144 8.384 8.240 -0.000 0.000 0.511 132 N N 1.264 120.073 118.700 0.181 0.000 2.629 132 N HA 0.482 5.223 4.740 0.001 0.000 0.279 132 N C -1.220 174.482 175.510 0.321 0.000 1.344 132 N CA -0.517 52.707 53.050 0.291 0.000 0.789 132 N CB 2.595 41.165 38.487 0.139 0.000 1.508 132 N HN 0.123 8.503 8.380 -0.000 0.000 0.516 133 E N 1.249 121.559 120.200 0.183 0.000 2.378 133 E HA 0.337 4.688 4.350 0.001 0.000 0.282 133 E C -1.567 175.034 176.600 0.001 0.000 0.910 133 E CA -0.244 56.154 56.400 -0.004 0.000 0.816 133 E CB 0.932 30.466 29.700 -0.277 0.000 1.359 133 E HN 0.447 8.807 8.360 -0.000 0.000 0.397 134 I N 3.530 124.118 120.570 0.030 0.000 2.377 134 I HA 0.359 4.529 4.170 0.001 0.000 0.293 134 I C -0.147 175.992 176.117 0.037 0.000 0.987 134 I CA -0.474 60.859 61.300 0.056 0.000 1.185 134 I CB 1.768 39.841 38.000 0.122 0.000 1.341 134 I HN 0.480 8.690 8.210 -0.000 0.000 0.455 135 Q N 5.230 125.064 119.800 0.056 0.000 2.421 135 Q HA 0.413 4.754 4.340 0.001 0.000 0.280 135 Q C -1.819 174.280 176.000 0.166 0.000 1.085 135 Q CA -0.781 55.070 55.803 0.081 0.000 0.807 135 Q CB 2.848 31.607 28.738 0.034 0.000 1.405 135 Q HN 0.559 8.829 8.270 -0.000 0.000 0.419 136 F N 4.364 124.326 119.950 0.020 0.000 2.303 136 F HA 0.418 4.945 4.527 0.001 0.000 0.368 136 F C -1.225 174.602 175.800 0.044 0.000 1.105 136 F CA -0.792 57.229 58.000 0.034 0.000 1.153 136 F CB 0.331 39.346 39.000 0.024 0.000 1.362 136 F HN 0.426 8.726 8.300 -0.000 0.000 0.511 137 I N 5.474 125.854 120.570 -0.318 0.000 2.379 137 I HA 0.177 4.347 4.170 0.001 0.000 0.290 137 I C 0.411 176.148 176.117 -0.633 0.000 1.063 137 I CA 0.221 61.324 61.300 -0.329 0.000 1.351 137 I CB 0.761 38.703 38.000 -0.096 0.000 1.410 137 I HN 0.634 8.844 8.210 -0.000 0.000 0.505 138 Q N 4.621 124.075 119.800 -0.577 0.000 2.189 138 Q HA 0.545 4.886 4.340 0.001 0.000 0.193 138 Q C 0.310 176.165 176.000 -0.242 0.000 1.034 138 Q CA -0.870 54.637 55.803 -0.494 0.000 1.062 138 Q CB 0.661 29.231 28.738 -0.279 0.000 1.118 138 Q HN 0.609 8.879 8.270 -0.000 0.000 0.569 139 K N -0.011 120.298 120.400 -0.151 0.000 2.453 139 K HA 0.434 4.755 4.320 0.001 0.000 0.280 139 K C 0.275 176.826 176.600 -0.082 0.000 1.045 139 K CA 0.689 56.917 56.287 -0.098 0.000 1.059 139 K CB -0.593 31.873 32.500 -0.056 0.000 0.901 139 K HN 0.837 9.087 8.250 -0.000 0.000 0.475 140 G N -1.068 107.681 108.800 -0.085 0.000 2.403 140 G HA2 0.568 4.528 3.960 0.001 0.000 0.223 140 G HA3 0.568 4.528 3.960 0.001 0.000 0.223 140 G C -0.863 173.992 174.900 -0.075 0.000 1.287 140 G CA 0.784 45.843 45.100 -0.068 0.000 0.982 140 G HN 1.658 9.948 8.290 -0.000 0.000 0.471 141 Q N -2.094 117.669 119.800 -0.062 0.000 2.271 141 Q HA 0.892 5.233 4.340 0.001 0.000 0.268 141 Q C -0.738 175.235 176.000 -0.046 0.000 1.021 141 Q CA 0.102 55.869 55.803 -0.060 0.000 0.802 141 Q CB 0.981 29.691 28.738 -0.047 0.000 1.282 141 Q HN 2.431 10.701 8.270 -0.000 0.000 0.431 142 F N 0.714 120.638 119.950 -0.043 0.000 2.611 142 F HA 0.893 5.420 4.527 0.001 0.000 0.324 142 F C -0.205 175.592 175.800 -0.005 0.000 1.061 142 F CA -1.304 56.683 58.000 -0.021 0.000 0.954 142 F CB 1.654 40.644 39.000 -0.017 0.000 1.301 142 F HN 0.755 9.055 8.300 -0.000 0.000 0.482 143 N N -0.231 118.472 118.700 0.005 0.000 2.472 143 N HA 0.729 5.470 4.740 0.001 0.000 0.289 143 N C -1.407 174.120 175.510 0.028 0.000 1.156 143 N CA -0.604 52.455 53.050 0.014 0.000 0.940 143 N CB 2.170 40.662 38.487 0.007 0.000 1.200 143 N HN 0.564 8.944 8.380 -0.000 0.000 0.511 144 V N 0.855 120.790 119.914 0.035 0.000 2.462 144 V HA 0.332 4.453 4.120 0.001 0.000 0.288 144 V C -0.369 175.740 176.094 0.025 0.000 1.020 144 V CA -0.716 61.607 62.300 0.038 0.000 0.857 144 V CB 1.367 33.235 31.823 0.075 0.000 1.013 144 V HN 0.694 8.884 8.190 -0.000 0.000 0.431 145 T N 2.976 117.536 114.554 0.011 0.000 2.904 145 T HA 0.578 4.929 4.350 0.001 0.000 0.290 145 T C 0.256 174.962 174.700 0.008 0.000 1.018 145 T CA 0.431 62.536 62.100 0.009 0.000 1.075 145 T CB 0.864 69.734 68.868 0.002 0.000 0.986 145 T HN 0.723 8.963 8.240 -0.000 0.000 0.523 146 Y N 0.220 120.528 120.300 0.014 0.000 2.281 146 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 146 Y C 0.952 176.865 175.900 0.022 0.000 1.304 146 Y CA -1.121 56.990 58.100 0.018 0.000 1.465 146 Y CB 0.096 38.567 38.460 0.018 0.000 1.350 146 Y HN 0.965 9.245 8.280 -0.000 0.000 0.575 147 S N -1.219 114.506 115.700 0.041 0.000 2.546 147 S HA 0.551 5.022 4.470 0.001 0.000 0.274 147 S C 0.410 175.063 174.600 0.087 0.000 1.121 147 S CA 0.058 58.303 58.200 0.075 0.000 0.887 147 S CB 1.082 64.347 63.200 0.109 0.000 1.094 147 S HN 1.738 10.048 8.310 -0.000 0.000 0.474 148 E N 1.643 121.897 120.200 0.091 0.000 2.015 148 E HA -0.130 4.221 4.350 0.001 0.000 0.191 148 E C 2.011 178.632 176.600 0.035 0.000 0.991 148 E CA 1.584 58.016 56.400 0.053 0.000 0.802 148 E CB -0.982 28.747 29.700 0.048 0.000 0.759 148 E HN 0.847 9.207 8.360 -0.000 0.000 0.447 149 Q N -1.124 118.722 119.800 0.078 0.000 2.331 149 Q HA 0.085 4.426 4.340 0.001 0.000 0.203 149 Q C -0.068 175.797 176.000 -0.225 0.000 0.944 149 Q CA 0.307 56.061 55.803 -0.081 0.000 0.892 149 Q CB -0.013 28.642 28.738 -0.138 0.000 0.983 149 Q HN 0.497 8.767 8.270 -0.000 0.000 0.482 150 F N 3.649 123.565 119.950 -0.058 0.000 2.291 150 F HA 0.328 4.856 4.527 0.001 0.000 0.368 150 F C -1.557 174.172 175.800 -0.119 0.000 1.085 150 F CA -2.542 55.415 58.000 -0.071 0.000 1.165 150 F CB 1.339 40.318 39.000 -0.034 0.000 1.429 150 F HN -0.068 8.232 8.300 -0.000 0.000 0.503 151 P HA -0.054 4.366 4.420 -0.000 0.000 0.222 151 P C -0.152 177.014 177.300 -0.223 0.000 1.157 151 P CA 0.907 63.852 63.100 -0.259 0.000 0.816 151 P CB 0.404 31.798 31.700 -0.510 0.000 0.813 152 Y N 0.480 120.804 120.300 0.040 0.000 2.307 152 Y HA 0.435 4.985 4.550 0.001 0.000 0.324 152 Y C 0.930 176.829 175.900 -0.003 0.000 1.238 152 Y CA -0.729 57.379 58.100 0.013 0.000 1.280 152 Y CB 0.278 38.738 38.460 0.000 0.000 1.248 152 Y HN -0.225 8.055 8.280 -0.000 0.000 0.508 153 I N 0.736 121.379 120.570 0.122 0.000 2.686 153 I HA 0.572 4.743 4.170 0.001 0.000 0.295 153 I C -0.762 175.238 176.117 -0.195 0.000 1.114 153 I CA -0.443 60.803 61.300 -0.091 0.000 1.038 153 I CB 2.397 40.303 38.000 -0.156 0.000 1.238 153 I HN 0.446 8.656 8.210 -0.000 0.000 0.420 154 S N 3.604 119.082 115.700 -0.371 0.000 2.537 154 S HA 0.737 5.208 4.470 0.001 0.000 0.270 154 S C -1.402 172.910 174.600 -0.480 0.000 1.142 154 S CA -0.572 57.441 58.200 -0.312 0.000 0.870 154 S CB 1.301 64.437 63.200 -0.106 0.000 1.112 154 S HN 0.255 8.565 8.310 -0.000 0.000 0.466 155 F N 2.135 122.106 119.950 0.034 0.000 2.482 155 F HA 0.612 5.139 4.527 0.001 0.000 0.331 155 F C -0.224 175.595 175.800 0.031 0.000 1.115 155 F CA -0.922 57.094 58.000 0.027 0.000 0.955 155 F CB 1.196 40.202 39.000 0.011 0.000 1.136 155 F HN 0.276 8.576 8.300 -0.000 0.000 0.452 156 I N 5.291 125.987 120.570 0.210 0.000 2.411 156 I HA 0.271 4.441 4.170 0.001 0.000 0.284 156 I C -2.432 173.769 176.117 0.140 0.000 1.012 156 I CA -2.649 58.737 61.300 0.143 0.000 1.119 156 I CB 1.574 39.642 38.000 0.113 0.000 1.261 156 I HN 0.254 8.464 8.210 -0.000 0.000 0.448 157 P HA 0.133 4.553 4.420 -0.000 0.000 0.268 157 P C -0.157 177.206 177.300 0.105 0.000 1.205 157 P CA 0.105 63.260 63.100 0.093 0.000 0.771 157 P CB 1.567 33.304 31.700 0.062 0.000 0.858 161 P HA 0.596 5.016 4.420 -0.000 0.000 0.304 161 P C -0.608 176.672 177.300 -0.033 0.000 1.385 161 P CA -0.300 62.788 63.100 -0.020 0.000 0.896 161 P CB 1.714 33.406 31.700 -0.013 0.000 0.958 162 T N 0.943 115.470 114.554 -0.045 0.000 2.824 162 T HA 0.632 4.983 4.350 0.001 0.000 0.280 162 T C -0.018 174.632 174.700 -0.084 0.000 0.995 162 T CA -0.640 61.429 62.100 -0.051 0.000 1.009 162 T CB 1.325 70.170 68.868 -0.039 0.000 0.955 162 T HN 0.039 8.279 8.240 -0.000 0.000 0.452 163 V N 2.584 122.438 119.914 -0.100 0.000 3.001 163 V HA 0.667 4.788 4.120 0.001 0.000 0.314 163 V C -0.971 175.051 176.094 -0.119 0.000 1.099 163 V CA -1.062 61.146 62.300 -0.153 0.000 0.989 163 V CB 1.934 33.599 31.823 -0.264 0.000 1.040 163 V HN 0.811 9.001 8.190 -0.000 0.000 0.434 164 I N 1.584 122.077 120.570 -0.129 0.000 2.512 164 I HA 0.608 4.778 4.170 0.001 0.000 0.287 164 I C 0.170 176.234 176.117 -0.088 0.000 1.069 164 I CA 0.526 61.775 61.300 -0.084 0.000 1.056 164 I CB 1.970 39.934 38.000 -0.061 0.000 1.229 164 I HN 0.620 8.830 8.210 -0.000 0.000 0.429 165 S N 3.182 118.850 115.700 -0.053 0.000 2.841 165 S HA 0.702 5.173 4.470 0.001 0.000 0.274 165 S C 0.946 175.548 174.600 0.003 0.000 1.044 165 S CA -0.121 58.066 58.200 -0.022 0.000 0.952 165 S CB 0.970 64.184 63.200 0.024 0.000 1.331 165 S HN 0.531 8.841 8.310 -0.000 0.000 0.610 166 L N -0.976 120.263 121.223 0.027 0.000 2.628 166 L HA 0.749 5.090 4.340 0.001 0.000 0.229 166 L C 1.373 178.261 176.870 0.030 0.000 1.137 166 L CA 0.989 55.844 54.840 0.025 0.000 0.909 166 L CB -2.129 39.949 42.059 0.031 0.000 1.137 166 L HN 0.727 8.957 8.230 -0.000 0.000 0.470 167 K N -0.693 119.729 120.400 0.036 0.000 2.609 167 K HA 0.655 4.976 4.320 0.001 0.000 0.195 167 K C 0.518 177.137 176.600 0.031 0.000 1.144 167 K CA 0.575 56.884 56.287 0.037 0.000 1.084 167 K CB 0.332 32.863 32.500 0.051 0.000 0.877 167 K HN 1.930 10.180 8.250 -0.000 0.000 0.540 178 L N 3.150 124.387 121.223 0.023 0.000 2.615 178 L HA 0.473 4.813 4.340 0.001 0.000 0.284 178 L C 0.736 177.622 176.870 0.026 0.000 1.237 178 L CA 1.573 56.427 54.840 0.023 0.000 0.905 178 L CB 0.071 42.146 42.059 0.025 0.000 1.149 178 L HN 0.595 8.825 8.230 -0.000 0.000 0.499 179 K N 7.367 127.780 120.400 0.021 0.000 2.954 179 K HA 0.520 4.840 4.320 0.001 0.000 0.171 179 K C -0.993 175.617 176.600 0.017 0.000 1.079 179 K CA -0.109 56.190 56.287 0.021 0.000 0.908 179 K CB -0.226 32.284 32.500 0.017 0.000 1.142 179 K HN 0.721 8.971 8.250 -0.000 0.000 0.613 180 L N -2.107 119.128 121.223 0.021 0.000 2.342 180 L HA 0.912 5.253 4.340 0.001 0.000 0.271 180 L C 0.775 177.657 176.870 0.019 0.000 1.008 180 L CA -0.917 53.934 54.840 0.018 0.000 0.818 180 L CB 2.466 44.538 42.059 0.021 0.000 1.296 180 L HN 0.225 8.455 8.230 -0.000 0.000 0.427 181 G N 0.344 109.150 108.800 0.010 0.000 3.124 181 G HA2 -0.069 3.892 3.960 0.001 0.000 0.212 181 G HA3 -0.069 3.892 3.960 0.001 0.000 0.212 181 G C 1.125 176.034 174.900 0.015 0.000 1.181 181 G CA 0.526 45.629 45.100 0.004 0.000 0.803 181 G HN 0.779 9.069 8.290 -0.000 0.000 0.529 182 S N 0.845 116.562 115.700 0.027 0.000 2.359 182 S HA -0.136 4.334 4.470 0.001 0.000 0.224 182 S C 2.258 176.896 174.600 0.062 0.000 1.035 182 S CA 2.100 60.323 58.200 0.038 0.000 1.018 182 S CB -0.192 63.030 63.200 0.036 0.000 0.876 182 S HN 0.491 8.801 8.310 -0.000 0.000 0.448 183 T N -0.333 114.272 114.554 0.084 0.000 3.258 183 T HA 0.515 4.866 4.350 0.001 0.000 0.263 183 T C 0.532 175.296 174.700 0.106 0.000 0.983 183 T CA -0.445 61.745 62.100 0.150 0.000 0.907 183 T CB -0.110 68.890 68.868 0.220 0.000 1.096 183 T HN 0.200 8.440 8.240 -0.000 0.000 0.556 184 L N 0.167 121.415 121.223 0.042 0.000 2.731 184 L HA 0.442 4.783 4.340 0.001 0.000 0.199 184 L C 0.735 177.582 176.870 -0.038 0.000 1.976 184 L CA -1.304 53.530 54.840 -0.010 0.000 2.802 184 L CB -0.605 41.439 42.059 -0.025 0.000 2.882 184 L HN -0.026 8.204 8.230 -0.000 0.000 0.651 185 T N 2.959 117.450 114.554 -0.105 0.000 2.419 185 T HA 0.030 4.381 4.350 0.001 0.000 0.229 185 T C -0.335 174.340 174.700 -0.042 0.000 1.095 185 T CA 0.968 62.950 62.100 -0.196 0.000 1.402 185 T CB -0.978 67.651 68.868 -0.398 0.000 1.078 185 T HN 0.257 8.497 8.240 -0.000 0.000 0.485 186 I N 1.684 122.306 120.570 0.087 0.000 2.802 186 I HA 0.575 4.746 4.170 0.001 0.000 0.298 186 I C -0.244 175.990 176.117 0.196 0.000 1.176 186 I CA -0.583 60.795 61.300 0.129 0.000 1.025 186 I CB 2.219 40.273 38.000 0.090 0.000 1.243 186 I HN 0.525 8.735 8.210 -0.000 0.000 0.424 192 Q N -0.404 119.407 119.800 0.018 0.000 2.907 192 Q HA 0.844 5.185 4.340 0.001 0.000 0.310 192 Q C -0.607 175.408 176.000 0.026 0.000 0.861 192 Q CA -0.237 55.579 55.803 0.021 0.000 0.769 192 Q CB 0.306 29.053 28.738 0.016 0.000 1.465 192 Q HN 2.044 10.314 8.270 -0.000 0.000 0.449 193 S N -1.805 113.914 115.700 0.032 0.000 2.615 193 S HA 0.720 5.191 4.470 0.001 0.000 0.269 193 S C -1.547 173.072 174.600 0.032 0.000 1.161 193 S CA 0.229 58.450 58.200 0.035 0.000 0.817 193 S CB 1.399 64.631 63.200 0.053 0.000 1.131 193 S HN 1.882 10.192 8.310 -0.000 0.000 0.467 194 C N 1.816 121.129 119.300 0.022 0.000 2.355 194 C HA 0.907 5.368 4.460 0.001 0.000 0.332 194 C C 0.527 175.511 174.990 -0.010 0.000 1.255 194 C CA 0.282 59.303 59.018 0.004 0.000 1.792 194 C CB -0.300 27.435 27.740 -0.008 0.000 2.300 194 C HN 0.978 9.208 8.230 -0.000 0.000 0.515 195 G N 3.874 112.655 108.800 -0.032 0.000 2.728 195 G HA2 0.638 4.599 3.960 0.001 0.000 0.296 195 G HA3 0.638 4.599 3.960 0.001 0.000 0.296 195 G C -0.666 174.153 174.900 -0.136 0.000 1.401 195 G CA -0.038 44.995 45.100 -0.111 0.000 1.007 195 G HN 1.321 9.611 8.290 -0.000 0.000 0.527 196 N N 2.105 120.717 118.700 -0.148 0.000 2.342 196 N HA 0.722 5.463 4.740 0.001 0.000 0.293 196 N C -0.582 174.835 175.510 -0.155 0.000 1.026 196 N CA -0.722 52.253 53.050 -0.125 0.000 0.857 196 N CB 1.680 40.116 38.487 -0.084 0.000 1.256 196 N HN 0.484 8.864 8.380 -0.000 0.000 0.484 197 I N 1.659 122.143 120.570 -0.143 0.000 2.354 197 I HA 0.503 4.674 4.170 0.001 0.000 0.286 197 I C 0.927 176.987 176.117 -0.095 0.000 1.007 197 I CA -0.618 60.597 61.300 -0.140 0.000 1.167 197 I CB 1.154 39.059 38.000 -0.158 0.000 1.320 197 I HN 0.836 9.046 8.210 -0.000 0.000 0.458 203 S N -0.607 115.086 115.700 -0.012 0.000 2.549 203 S HA 0.836 5.307 4.470 0.001 0.000 0.280 203 S C -0.582 174.009 174.600 -0.015 0.000 1.109 203 S CA -0.039 58.110 58.200 -0.084 0.000 0.905 203 S CB 1.676 64.859 63.200 -0.027 0.000 1.081 203 S HN 2.047 10.357 8.310 -0.000 0.000 0.477 204 V N -0.071 119.778 119.914 -0.108 0.000 3.141 204 V HA 0.782 4.903 4.120 0.001 0.000 0.312 204 V C -0.868 175.293 176.094 0.112 0.000 1.157 204 V CA -1.147 61.189 62.300 0.059 0.000 1.041 204 V CB 1.163 33.044 31.823 0.097 0.000 1.071 204 V HN 0.961 9.151 8.190 -0.000 0.000 0.441 208 R N 3.568 124.090 120.500 0.037 0.000 2.393 208 R HA 0.820 5.160 4.340 0.001 0.000 0.310 208 R C -0.214 176.316 176.300 0.382 0.000 0.968 208 R CA -0.563 55.620 56.100 0.139 0.000 0.867 208 R CB 2.643 32.941 30.300 -0.003 0.000 1.124 208 R HN 0.784 9.054 8.270 -0.000 0.000 0.450 209 S N 1.556 117.469 115.700 0.354 0.000 2.595 209 S HA 0.498 4.969 4.470 0.001 0.000 0.281 209 S C -0.591 174.045 174.600 0.061 0.000 1.117 209 S CA -1.185 57.158 58.200 0.239 0.000 0.873 209 S CB 2.321 65.624 63.200 0.171 0.000 1.108 209 S HN 0.371 8.681 8.310 -0.000 0.000 0.477 210 K N 0.774 121.074 120.400 -0.166 0.000 2.154 210 K HA 0.325 4.646 4.320 0.001 0.000 0.264 210 K C -0.184 176.394 176.600 -0.038 0.000 1.008 210 K CA -0.642 55.496 56.287 -0.247 0.000 0.937 210 K CB 0.458 32.749 32.500 -0.348 0.000 1.002 210 K HN 0.663 8.913 8.250 -0.000 0.000 0.469 211 D N 0.000 120.343 120.400 -0.096 0.000 6.856 211 D HA 0.000 4.641 4.640 0.001 0.000 0.175 211 D CA 0.000 54.054 54.000 0.090 0.000 0.868 211 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 211 D HN 0.000 8.370 8.370 -0.000 0.000 0.683