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 2kj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSVQEKRNNT RAFKTVAKSW FATKTTWSED YQRSVWTRLE TYLFPDIGNK DATA SEQUENCE DIAELDTGDL LVPIKKIEKL GYLEIAMRVK QYATAIMRYA VQQKMIRFNP DATA SEQUENCE AYDLEGAVQK LEHHHHHH 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 K HA 0.000 4.322 4.320 0.003 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.502 32.500 0.004 0.000 1.064 2 S N 0.261 115.964 115.700 0.004 0.000 2.507 2 S HA -0.206 4.395 4.470 0.005 -0.128 0.235 2 S C 1.291 175.894 174.600 0.004 0.000 0.988 2 S CA 2.402 60.605 58.200 0.005 0.000 0.944 2 S CB -0.215 62.989 63.200 0.005 0.000 0.762 2 S HN 0.139 8.452 8.310 0.004 0.000 0.526 3 V N -0.041 119.875 119.914 0.003 0.000 2.667 3 V HA -0.230 3.892 4.120 0.003 0.000 0.252 3 V C 0.873 176.968 176.094 0.003 0.000 1.065 3 V CA 2.213 64.515 62.300 0.003 0.000 1.083 3 V CB -0.188 31.637 31.823 0.002 0.000 0.692 3 V HN -0.223 7.905 8.190 0.003 0.063 0.468 4 Q N -2.010 117.792 119.800 0.003 0.000 2.354 4 Q HA -0.061 4.280 4.340 0.003 0.000 0.203 4 Q C 0.691 176.693 176.000 0.003 0.000 0.933 4 Q CA 0.507 56.312 55.803 0.003 0.000 0.901 4 Q CB 0.525 29.265 28.738 0.002 0.000 1.007 4 Q HN -0.584 7.567 8.270 0.003 0.121 0.495 5 E N 0.212 120.414 120.200 0.004 0.000 2.392 5 E HA -0.051 4.301 4.350 0.004 0.000 0.259 5 E C -1.129 175.474 176.600 0.005 0.000 1.108 5 E CA 0.184 56.586 56.400 0.005 0.000 0.916 5 E CB 0.463 30.166 29.700 0.005 0.000 0.989 5 E HN -0.712 7.553 8.360 0.004 0.097 0.432 6 K N 0.096 120.499 120.400 0.006 0.000 2.296 6 K HA -0.188 4.135 4.320 0.005 0.000 0.200 6 K C -0.114 176.490 176.600 0.007 0.000 1.048 6 K CA 1.314 57.604 56.287 0.006 0.000 0.966 6 K CB 0.300 32.804 32.500 0.006 0.000 0.754 6 K HN 0.149 8.403 8.250 0.006 0.000 0.466 7 R N -1.167 119.337 120.500 0.008 0.000 2.515 7 R HA 0.129 4.473 4.340 0.007 0.000 0.291 7 R C -0.194 176.111 176.300 0.008 0.000 1.046 7 R CA -0.662 55.443 56.100 0.008 0.000 0.914 7 R CB 1.670 31.976 30.300 0.011 0.000 1.191 7 R HN -0.275 7.970 8.270 0.008 0.030 0.435 8 N N 5.617 124.321 118.700 0.007 0.000 2.025 8 N HA -0.343 4.401 4.740 0.006 0.000 0.194 8 N C 0.288 175.803 175.510 0.008 0.000 1.044 8 N CA 2.636 55.690 53.050 0.006 0.000 0.851 8 N CB 0.196 38.686 38.487 0.005 0.000 1.036 8 N HN 0.472 8.855 8.380 0.006 0.000 0.422 9 N N -0.358 118.347 118.700 0.008 0.000 2.918 9 N HA -0.018 4.730 4.740 0.012 0.000 0.247 9 N C -1.337 174.182 175.510 0.014 0.000 1.117 9 N CA -0.582 52.474 53.050 0.010 0.000 1.005 9 N CB -0.136 38.354 38.487 0.005 0.000 1.297 9 N HN -0.182 8.201 8.380 0.006 0.000 0.513 10 T N 1.378 115.943 114.554 0.017 0.000 2.940 10 T HA 0.250 4.613 4.350 0.022 0.000 0.288 10 T C -0.029 174.687 174.700 0.027 0.000 1.033 10 T CA -1.090 61.022 62.100 0.021 0.000 1.033 10 T CB 1.598 70.477 68.868 0.017 0.000 1.079 10 T HN -0.553 7.696 8.240 0.016 0.000 0.496 11 R N -3.472 117.048 120.500 0.032 0.000 3.770 11 R HA -0.478 3.886 4.340 0.040 0.000 0.305 11 R C -1.383 174.951 176.300 0.057 0.000 1.184 11 R CA 1.086 57.209 56.100 0.038 0.000 0.823 11 R CB -1.619 28.696 30.300 0.025 0.000 1.285 11 R HN 0.380 8.670 8.270 0.033 0.000 0.499 12 A N -4.084 118.771 122.820 0.057 0.000 2.316 12 A HA 0.195 4.576 4.320 0.102 0.000 0.284 12 A C 0.086 177.739 177.584 0.114 0.000 1.115 12 A CA -1.644 50.442 52.037 0.082 0.000 0.812 12 A CB 1.399 20.427 19.000 0.047 0.000 1.064 12 A HN -0.668 7.472 8.150 0.044 0.036 0.489 13 F N 2.623 122.590 119.950 0.029 0.000 2.120 13 F HA -0.455 4.139 4.527 0.112 0.000 0.300 13 F C 1.197 177.025 175.800 0.047 0.000 1.095 13 F CA 4.996 63.041 58.000 0.075 0.000 1.249 13 F CB 0.799 39.857 39.000 0.097 0.000 0.995 13 F HN 0.403 8.878 8.300 0.292 0.000 0.480 14 K N -3.766 116.646 120.400 0.020 0.000 2.097 14 K HA -0.360 3.465 4.320 -0.827 0.000 0.206 14 K C 2.143 178.653 176.600 -0.150 0.000 1.049 14 K CA 3.200 59.213 56.287 -0.457 0.000 0.933 14 K CB -0.814 31.259 32.500 -0.712 0.000 0.717 14 K HN -0.291 7.990 8.250 0.069 0.010 0.442 15 T N 2.752 117.284 114.554 -0.036 0.000 2.857 15 T HA -0.184 4.200 4.350 0.056 0.000 0.266 15 T C 1.883 176.644 174.700 0.101 0.000 1.048 15 T CA 3.826 65.951 62.100 0.043 0.000 1.139 15 T CB -0.150 68.741 68.868 0.039 0.000 0.874 15 T HN -0.563 7.558 8.240 -0.031 0.101 0.455 16 V N 2.692 122.650 119.914 0.073 0.000 2.323 16 V HA -0.430 3.830 4.120 0.234 0.000 0.244 16 V C 1.332 177.515 176.094 0.148 0.000 1.041 16 V CA 4.393 66.774 62.300 0.134 0.000 1.025 16 V CB -0.839 31.022 31.823 0.062 0.000 0.656 16 V HN 0.090 8.221 8.190 0.027 0.076 0.451 17 A N -1.098 121.740 122.820 0.030 0.000 1.972 17 A HA -0.412 4.033 4.320 0.208 0.000 0.219 17 A C 1.507 179.457 177.584 0.610 0.000 1.169 17 A CA 3.411 55.613 52.037 0.275 0.000 0.635 17 A CB -0.817 18.382 19.000 0.332 0.000 0.810 17 A HN 0.846 8.794 8.150 -0.146 0.115 0.446 18 K N -0.931 119.764 120.400 0.491 0.000 2.026 18 K HA -0.300 4.238 4.320 0.363 0.000 0.208 18 K C 2.216 178.935 176.600 0.198 0.000 1.048 18 K CA 2.617 59.123 56.287 0.366 0.000 0.929 18 K CB -0.480 32.178 32.500 0.263 0.000 0.713 18 K HN -0.380 7.986 8.250 0.354 0.096 0.439 19 S N 0.129 115.933 115.700 0.173 0.000 2.368 19 S HA -0.279 4.219 4.470 0.046 0.000 0.225 19 S C 1.901 176.477 174.600 -0.041 0.000 1.030 19 S CA 3.574 61.823 58.200 0.081 0.000 0.999 19 S CB -0.184 63.118 63.200 0.171 0.000 0.844 19 S HN -0.259 8.098 8.310 0.200 0.073 0.459 20 W N 3.289 124.456 121.300 -0.221 0.000 2.335 20 W HA -0.335 3.962 4.660 -0.605 0.000 0.311 20 W C 2.326 178.764 176.519 -0.135 0.000 1.213 20 W CA 4.063 61.218 57.345 -0.318 0.000 1.274 20 W CB -0.106 29.239 29.460 -0.191 0.000 1.148 20 W HN 0.320 8.459 8.180 0.227 0.177 0.498 21 F N 0.721 120.615 119.950 -0.094 0.000 2.134 21 F HA -0.484 3.712 4.527 -0.553 0.000 0.299 21 F C 1.647 177.186 175.800 -0.436 0.000 1.097 21 F CA 3.360 61.132 58.000 -0.380 0.000 1.264 21 F CB 0.065 38.732 39.000 -0.555 0.000 1.001 21 F HN 0.252 8.732 8.300 0.491 0.115 0.479 22 A N -3.769 118.877 122.820 -0.289 0.000 2.067 22 A HA -0.170 3.902 4.320 -0.414 0.000 0.219 22 A C 0.225 177.592 177.584 -0.363 0.000 1.158 22 A CA 2.146 53.991 52.037 -0.320 0.000 0.661 22 A CB -0.401 18.516 19.000 -0.138 0.000 0.801 22 A HN -0.157 7.869 8.150 -0.078 0.077 0.452 23 T N -2.963 111.346 114.554 -0.409 0.000 3.086 23 T HA -0.033 4.137 4.350 -0.300 0.000 0.250 23 T C -0.936 173.456 174.700 -0.514 0.000 1.074 23 T CA 0.680 62.544 62.100 -0.394 0.000 0.988 23 T CB 0.025 68.677 68.868 -0.360 0.000 0.988 23 T HN -0.677 7.134 8.240 -0.425 0.174 0.530 24 K N 2.595 122.591 120.400 -0.673 0.000 2.339 24 K HA 0.271 4.217 4.320 -0.624 0.000 0.264 24 K C -0.802 175.451 176.600 -0.579 0.000 0.986 24 K CA -1.426 54.431 56.287 -0.717 0.000 0.866 24 K CB 1.199 33.089 32.500 -1.018 0.000 1.103 24 K HN -0.453 7.167 8.250 -0.712 0.202 0.441 25 T N -1.064 113.241 114.554 -0.415 0.000 3.209 25 T HA 0.247 4.536 4.350 -0.300 -0.119 0.295 25 T C 0.933 175.513 174.700 -0.201 0.000 0.977 25 T CA -0.548 61.378 62.100 -0.290 0.000 0.922 25 T CB 0.845 69.570 68.868 -0.239 0.000 1.152 25 T HN 0.351 8.354 8.240 -0.395 0.000 0.527 26 T N -0.048 114.340 114.554 -0.277 0.000 2.777 26 T HA -0.167 4.078 4.350 -0.175 0.000 0.266 26 T C 0.861 175.503 174.700 -0.096 0.000 1.040 26 T CA 1.790 63.742 62.100 -0.247 0.000 1.141 26 T CB 0.053 68.673 68.868 -0.414 0.000 0.868 26 T HN -0.214 7.792 8.240 -0.390 0.000 0.444 27 W N 1.089 122.381 121.300 -0.012 0.000 2.049 27 W HA 0.002 4.723 4.660 0.101 0.000 0.356 27 W C -0.179 176.380 176.519 0.067 0.000 1.323 27 W CA -1.372 56.032 57.345 0.098 0.000 1.336 27 W CB 0.322 29.936 29.460 0.256 0.000 1.176 27 W HN -0.299 7.811 8.180 -0.116 0.000 0.623 28 S N 0.387 116.323 115.700 0.393 0.000 2.592 28 S HA -0.064 4.493 4.470 0.146 0.000 0.271 28 S C 0.936 175.654 174.600 0.195 0.000 1.326 28 S CA -0.163 58.168 58.200 0.218 0.000 1.024 28 S CB 1.486 64.788 63.200 0.170 0.000 0.921 28 S HN -0.151 8.452 8.310 0.490 0.000 0.527 29 E N 3.003 123.269 120.200 0.110 0.000 2.058 29 E HA -0.353 4.032 4.350 0.059 0.000 0.194 29 E C 2.134 178.793 176.600 0.100 0.000 0.997 29 E CA 3.992 60.438 56.400 0.078 0.000 0.801 29 E CB -0.334 29.392 29.700 0.044 0.000 0.746 29 E HN 0.747 9.159 8.360 0.086 0.000 0.450 30 D N -2.401 118.062 120.400 0.106 0.000 2.084 30 D HA -0.240 4.448 4.640 0.079 0.000 0.196 30 D C 1.854 178.223 176.300 0.115 0.000 0.985 30 D CA 3.096 57.156 54.000 0.099 0.000 0.826 30 D CB -0.292 40.562 40.800 0.090 0.000 0.978 30 D HN 0.200 8.632 8.370 0.103 0.000 0.456 31 Y N 0.690 121.003 120.300 0.022 0.000 2.181 31 Y HA -0.389 4.141 4.550 -0.034 0.000 0.288 31 Y C 1.700 177.581 175.900 -0.033 0.000 1.146 31 Y CA 2.905 60.988 58.100 -0.027 0.000 1.164 31 Y CB 0.206 38.627 38.460 -0.064 0.000 0.982 31 Y HN -0.850 7.585 8.280 0.257 0.000 0.515 32 Q N -0.800 118.979 119.800 -0.035 0.000 2.167 32 Q HA -0.428 3.741 4.340 -0.285 0.000 0.202 32 Q C 2.102 178.156 176.000 0.090 0.000 0.970 32 Q CA 3.254 59.048 55.803 -0.015 0.000 0.855 32 Q CB -0.180 28.689 28.738 0.219 0.000 0.911 32 Q HN 0.487 8.758 8.270 0.179 0.106 0.438 33 R N -0.646 119.920 120.500 0.111 0.000 2.081 33 R HA -0.362 4.133 4.340 0.258 0.000 0.235 33 R C 2.111 178.441 176.300 0.049 0.000 1.131 33 R CA 3.826 60.013 56.100 0.145 0.000 0.960 33 R CB -0.291 30.076 30.300 0.112 0.000 0.856 33 R HN -0.383 7.945 8.270 0.096 0.000 0.436 34 S N -1.245 114.413 115.700 -0.069 0.000 2.383 34 S HA -0.201 4.228 4.470 -0.069 0.000 0.227 34 S C 1.975 176.449 174.600 -0.209 0.000 1.026 34 S CA 3.428 61.552 58.200 -0.127 0.000 0.981 34 S CB -0.481 62.638 63.200 -0.135 0.000 0.818 34 S HN -0.525 7.644 8.310 -0.081 0.092 0.472 35 V N 2.432 122.117 119.914 -0.382 0.000 2.255 35 V HA -0.413 3.402 4.120 -0.510 0.000 0.247 35 V C 1.203 177.177 176.094 -0.200 0.000 1.051 35 V CA 5.041 67.059 62.300 -0.469 0.000 1.018 35 V CB -0.340 31.058 31.823 -0.708 0.000 0.641 35 V HN -0.132 7.686 8.190 -0.494 0.076 0.445 36 W N -0.434 120.715 121.300 -0.251 0.000 2.358 36 W HA -0.411 4.071 4.660 -0.298 0.000 0.303 36 W C 1.477 177.827 176.519 -0.282 0.000 1.208 36 W CA 3.062 60.221 57.345 -0.310 0.000 1.274 36 W CB 0.364 29.510 29.460 -0.524 0.000 1.138 36 W HN 0.376 8.651 8.180 0.158 0.000 0.515 37 T N 1.423 115.867 114.554 -0.184 0.000 2.788 37 T HA -0.445 3.715 4.350 -0.317 0.000 0.268 37 T C 2.251 176.783 174.700 -0.280 0.000 1.044 37 T CA 5.455 67.409 62.100 -0.243 0.000 1.139 37 T CB -0.583 68.219 68.868 -0.110 0.000 0.867 37 T HN 0.102 8.247 8.240 -0.035 0.074 0.454 38 R N 1.563 121.945 120.500 -0.196 0.000 2.153 38 R HA -0.029 4.319 4.340 0.013 0.000 0.218 38 R C 2.366 178.577 176.300 -0.148 0.000 1.072 38 R CA 3.062 59.130 56.100 -0.053 0.000 0.990 38 R CB -0.150 30.184 30.300 0.056 0.000 0.889 38 R HN -0.372 7.689 8.270 -0.178 0.102 0.452 39 L N 0.158 121.134 121.223 -0.412 0.000 2.044 39 L HA -0.339 3.737 4.340 -0.440 0.000 0.205 39 L C 2.589 178.762 176.870 -1.162 0.000 1.075 39 L CA 2.962 57.361 54.840 -0.735 0.000 0.747 39 L CB -0.540 40.984 42.059 -0.892 0.000 0.903 39 L HN -0.141 7.729 8.230 -0.411 0.114 0.435 40 E N -1.615 117.918 120.200 -1.111 0.000 2.085 40 E HA -0.281 3.792 4.350 -0.461 0.000 0.194 40 E C 2.009 178.399 176.600 -0.351 0.000 0.994 40 E CA 2.975 58.974 56.400 -0.668 0.000 0.801 40 E CB -0.171 29.206 29.700 -0.538 0.000 0.743 40 E HN 0.439 8.050 8.360 -1.071 0.106 0.453 41 T N -4.229 110.078 114.554 -0.410 0.000 2.976 41 T HA -0.078 4.069 4.350 -0.340 0.000 0.257 41 T C 0.635 175.030 174.700 -0.509 0.000 1.051 41 T CA 2.491 64.309 62.100 -0.469 0.000 1.141 41 T CB 0.562 69.037 68.868 -0.655 0.000 0.881 41 T HN -0.450 7.506 8.240 -0.441 0.019 0.461 42 Y N -2.252 117.945 120.300 -0.172 0.000 2.506 42 Y HA 0.114 4.614 4.550 -0.085 0.000 0.287 42 Y C 0.121 175.944 175.900 -0.129 0.000 1.147 42 Y CA 2.302 60.329 58.100 -0.121 0.000 1.241 42 Y CB 1.267 39.665 38.460 -0.103 0.000 1.279 42 Y HN -0.518 7.628 8.280 -0.223 0.000 0.527 43 L N -1.782 119.414 121.223 -0.045 0.000 2.685 43 L HA 0.005 4.296 4.340 -0.081 0.000 0.233 43 L C -1.054 175.827 176.870 0.019 0.000 1.173 43 L CA -0.058 54.728 54.840 -0.091 0.000 0.961 43 L CB -0.132 41.881 42.059 -0.078 0.000 1.217 43 L HN -0.511 7.545 8.230 -0.141 0.089 0.478 44 F N -2.542 117.359 119.950 -0.082 0.000 2.549 44 F HA 0.402 4.934 4.527 0.008 0.000 0.275 44 F C -0.995 174.764 175.800 -0.070 0.000 0.990 44 F CA 0.135 58.102 58.000 -0.056 0.000 1.274 44 F CB -2.520 36.426 39.000 -0.090 0.000 1.064 44 F HN -0.793 7.434 8.300 0.031 0.091 0.715 45 P HA -0.273 4.165 4.420 0.030 0.000 0.216 45 P C 0.512 177.820 177.300 0.013 0.000 1.157 45 P CA 3.079 66.200 63.100 0.035 0.000 0.880 45 P CB -0.414 31.286 31.700 0.001 0.000 0.791 46 D N -3.643 116.756 120.400 -0.002 0.000 2.154 46 D HA -0.117 4.514 4.640 -0.014 0.000 0.211 46 D C 2.019 178.298 176.300 -0.035 0.000 0.977 46 D CA 2.290 56.276 54.000 -0.023 0.000 0.869 46 D CB 0.380 41.159 40.800 -0.036 0.000 1.022 46 D HN 0.258 8.616 8.370 -0.000 0.012 0.461 47 I N -4.971 115.548 120.570 -0.086 0.000 2.761 47 I HA 0.112 4.239 4.170 -0.071 0.000 0.261 47 I C 2.130 178.243 176.117 -0.006 0.000 1.198 47 I CA 1.659 62.887 61.300 -0.121 0.000 1.482 47 I CB -0.265 37.501 38.000 -0.390 0.000 1.100 47 I HN -0.232 7.911 8.210 -0.111 0.000 0.445 48 G N 0.378 109.204 108.800 0.042 0.000 2.443 48 G HA2 -0.340 3.805 3.960 0.196 0.000 0.219 48 G HA3 -0.340 3.682 3.960 -0.014 -0.070 0.219 48 G C -0.171 174.737 174.900 0.013 0.000 1.131 48 G CA 1.966 47.106 45.100 0.067 0.000 0.775 48 G HN 0.586 8.762 8.290 0.032 0.133 0.547 49 N N -1.835 116.869 118.700 0.006 0.000 2.280 49 N HA 0.019 4.755 4.740 -0.008 0.000 0.192 49 N C -0.761 174.757 175.510 0.014 0.000 1.109 49 N CA -0.319 52.731 53.050 0.000 0.000 0.855 49 N CB 1.178 39.661 38.487 -0.006 0.000 0.974 49 N HN -0.660 7.692 8.380 0.007 0.032 0.482 50 K N -1.085 119.331 120.400 0.027 0.000 2.156 50 K HA 0.063 4.396 4.320 0.023 0.000 0.254 50 K C -1.636 174.996 176.600 0.054 0.000 0.950 50 K CA -1.060 55.246 56.287 0.032 0.000 0.849 50 K CB 1.483 33.997 32.500 0.023 0.000 1.100 50 K HN -0.676 7.394 8.250 0.035 0.201 0.434 51 D N 1.103 121.530 120.400 0.045 0.000 2.346 51 D HA -0.031 4.645 4.640 0.060 0.000 0.260 51 D C 1.190 177.532 176.300 0.069 0.000 1.252 51 D CA 0.035 54.067 54.000 0.054 0.000 0.895 51 D CB 0.239 41.061 40.800 0.037 0.000 1.097 51 D HN 0.266 8.656 8.370 0.034 0.000 0.489 52 I N 6.928 127.558 120.570 0.100 0.000 2.567 52 I HA -0.385 3.863 4.170 0.130 0.000 0.257 52 I C 0.745 176.917 176.117 0.091 0.000 1.184 52 I CA 2.168 63.545 61.300 0.128 0.000 1.451 52 I CB 0.114 38.231 38.000 0.196 0.000 1.089 52 I HN 0.044 8.317 8.210 0.105 0.000 0.441 53 A N -0.394 122.464 122.820 0.064 0.000 2.019 53 A HA -0.156 4.444 4.320 0.043 -0.254 0.219 53 A C 0.519 178.132 177.584 0.048 0.000 1.164 53 A CA 2.201 54.265 52.037 0.046 0.000 0.644 53 A CB -0.152 18.866 19.000 0.030 0.000 0.805 53 A HN -0.595 7.715 8.150 0.061 -0.123 0.449 54 E N -5.523 114.707 120.200 0.050 0.000 2.501 54 E HA 0.101 4.482 4.350 0.051 0.000 0.201 54 E C -0.558 176.076 176.600 0.056 0.000 1.016 54 E CA -1.598 54.831 56.400 0.049 0.000 0.920 54 E CB 0.513 30.235 29.700 0.038 0.000 1.023 54 E HN -0.501 7.748 8.360 0.052 0.143 0.474 55 L N 0.799 122.060 121.223 0.063 0.000 2.456 55 L HA -0.242 4.125 4.340 0.046 0.000 0.277 55 L C -0.204 176.711 176.870 0.074 0.000 1.124 55 L CA 0.278 55.154 54.840 0.060 0.000 0.880 55 L CB -0.451 41.647 42.059 0.065 0.000 1.192 55 L HN -0.523 7.539 8.230 0.070 0.210 0.463 56 D N 5.041 125.487 120.400 0.077 0.000 2.383 56 D HA 0.046 4.764 4.640 0.129 0.000 0.248 56 D C 0.863 177.229 176.300 0.111 0.000 1.170 56 D CA -0.578 53.494 54.000 0.119 0.000 0.977 56 D CB 3.421 44.307 40.800 0.142 0.000 1.120 56 D HN 0.038 8.760 8.370 0.060 -0.316 0.481 57 T N 3.118 117.762 114.554 0.151 0.000 2.699 57 T HA -0.340 4.055 4.350 0.075 0.000 0.268 57 T C 1.922 176.677 174.700 0.091 0.000 1.036 57 T CA 5.190 67.357 62.100 0.112 0.000 1.147 57 T CB -0.221 68.716 68.868 0.116 0.000 0.862 57 T HN 0.520 8.879 8.240 0.199 0.000 0.446 58 G N 0.048 108.915 108.800 0.112 0.000 2.418 58 G HA2 -0.380 3.606 3.960 0.044 0.000 0.217 58 G HA3 -0.380 3.670 3.960 0.036 -0.069 0.217 58 G C 0.396 175.309 174.900 0.022 0.000 1.158 58 G CA 1.946 47.077 45.100 0.051 0.000 0.771 58 G HN -0.041 8.701 8.290 0.180 -0.344 0.545 59 D N 1.505 121.919 120.400 0.024 0.000 2.123 59 D HA -0.199 4.436 4.640 -0.008 0.000 0.196 59 D C 1.910 178.192 176.300 -0.029 0.000 0.992 59 D CA 3.081 57.080 54.000 -0.002 0.000 0.833 59 D CB -0.562 40.240 40.800 0.004 0.000 0.954 59 D HN -0.231 8.072 8.370 0.046 0.095 0.455 60 L N -2.084 119.125 121.223 -0.024 0.000 2.240 60 L HA -0.199 4.075 4.340 -0.110 0.000 0.211 60 L C 1.593 178.437 176.870 -0.045 0.000 1.106 60 L CA 2.277 57.082 54.840 -0.057 0.000 0.793 60 L CB 0.108 42.148 42.059 -0.032 0.000 0.927 60 L HN -0.535 7.698 8.230 0.005 0.000 0.446 61 L N -1.652 119.561 121.223 -0.018 0.000 2.376 61 L HA -0.310 4.017 4.340 -0.023 0.000 0.219 61 L C 1.950 178.808 176.870 -0.020 0.000 1.133 61 L CA 2.734 57.565 54.840 -0.015 0.000 0.816 61 L CB -0.834 41.227 42.059 0.003 0.000 0.933 61 L HN -0.248 7.860 8.230 -0.002 0.120 0.449 62 V N 1.074 120.975 119.914 -0.022 0.000 2.223 62 V HA -0.341 3.772 4.120 -0.013 0.000 0.244 62 V C -0.963 175.119 176.094 -0.021 0.000 1.045 62 V CA 6.504 68.793 62.300 -0.019 0.000 1.000 62 V CB -2.819 28.992 31.823 -0.020 0.000 0.635 62 V HN -0.370 7.657 8.190 -0.023 0.149 0.445 63 P HA -0.174 4.251 4.420 0.008 0.000 0.217 63 P C 1.601 178.880 177.300 -0.035 0.000 1.150 63 P CA 3.006 66.092 63.100 -0.024 0.000 0.832 63 P CB -0.450 31.216 31.700 -0.057 0.000 0.787 64 I N -0.891 119.650 120.570 -0.048 0.000 2.142 64 I HA -0.544 3.584 4.170 -0.070 0.000 0.240 64 I C 1.877 177.965 176.117 -0.049 0.000 1.078 64 I CA 4.435 65.701 61.300 -0.056 0.000 1.343 64 I CB -0.351 37.619 38.000 -0.051 0.000 1.046 64 I HN -0.579 7.600 8.210 -0.051 0.000 0.405 65 K N -0.406 119.974 120.400 -0.033 0.000 2.147 65 K HA -0.409 3.894 4.320 -0.028 0.000 0.205 65 K C 1.966 178.552 176.600 -0.023 0.000 1.049 65 K CA 3.542 59.814 56.287 -0.025 0.000 0.936 65 K CB -0.333 32.158 32.500 -0.015 0.000 0.722 65 K HN 0.316 8.424 8.250 -0.029 0.125 0.446 66 K N -0.444 119.947 120.400 -0.015 0.000 2.044 66 K HA -0.240 4.088 4.320 0.013 0.000 0.210 66 K C 1.940 178.529 176.600 -0.019 0.000 1.049 66 K CA 3.078 59.368 56.287 0.005 0.000 0.927 66 K CB -0.132 32.392 32.500 0.040 0.000 0.713 66 K HN -0.227 7.922 8.250 -0.015 0.092 0.443 67 I N -2.270 118.252 120.570 -0.080 0.000 2.480 67 I HA -0.267 3.806 4.170 -0.161 0.000 0.251 67 I C 1.518 177.589 176.117 -0.077 0.000 1.124 67 I CA 2.798 64.008 61.300 -0.148 0.000 1.444 67 I CB 0.219 38.055 38.000 -0.273 0.000 1.098 67 I HN -0.613 7.466 8.210 -0.077 0.085 0.428 68 E N 0.250 120.412 120.200 -0.064 0.000 2.070 68 E HA -0.342 3.977 4.350 -0.052 0.000 0.197 68 E C 2.793 179.364 176.600 -0.049 0.000 1.004 68 E CA 3.264 59.634 56.400 -0.051 0.000 0.805 68 E CB -0.281 29.394 29.700 -0.042 0.000 0.744 68 E HN 0.268 8.422 8.360 -0.066 0.167 0.451 69 K N -2.920 117.456 120.400 -0.040 0.000 2.387 69 K HA -0.031 4.259 4.320 -0.050 0.000 0.198 69 K C 0.598 177.171 176.600 -0.044 0.000 1.022 69 K CA 0.230 56.493 56.287 -0.040 0.000 1.128 69 K CB -0.081 32.404 32.500 -0.025 0.000 0.853 69 K HN -0.118 8.112 8.250 -0.034 0.000 0.523 70 L N -0.762 120.438 121.223 -0.039 0.000 2.418 70 L HA -0.060 4.281 4.340 0.002 0.000 0.218 70 L C 0.155 176.924 176.870 -0.168 0.000 1.125 70 L CA 0.336 55.166 54.840 -0.016 0.000 0.835 70 L CB 0.518 42.626 42.059 0.081 0.000 0.953 70 L HN -0.354 7.627 8.230 -0.038 0.226 0.454 71 G N -2.554 106.112 108.800 -0.225 0.000 2.134 71 G HA2 -0.316 3.492 3.960 -0.253 0.000 0.209 71 G HA3 -0.316 3.347 3.960 -0.496 0.000 0.209 71 G C -0.510 174.025 174.900 -0.608 0.000 0.993 71 G CA -0.234 44.624 45.100 -0.402 0.000 0.669 71 G HN -0.664 7.507 8.290 -0.131 0.040 0.519 72 Y N -0.251 120.007 120.300 -0.070 0.000 2.681 72 Y HA 0.319 4.836 4.550 -0.056 0.000 0.347 72 Y C -0.919 174.927 175.900 -0.090 0.000 1.029 72 Y CA -2.277 55.776 58.100 -0.078 0.000 1.279 72 Y CB -0.781 37.619 38.460 -0.100 0.000 1.096 72 Y HN -0.818 7.416 8.280 -0.078 0.000 0.580 73 L N 2.578 123.821 121.223 0.033 0.000 2.056 73 L HA -0.275 4.051 4.340 -0.022 0.000 0.207 73 L C 1.511 178.377 176.870 -0.007 0.000 1.078 73 L CA 2.865 57.702 54.840 -0.005 0.000 0.749 73 L CB 0.135 42.184 42.059 -0.017 0.000 0.901 73 L HN 0.346 8.585 8.230 0.015 0.000 0.433 74 E N -1.681 118.529 120.200 0.016 0.000 2.058 74 E HA -0.427 3.913 4.350 -0.016 0.000 0.194 74 E C 1.854 178.434 176.600 -0.034 0.000 0.997 74 E CA 3.152 59.551 56.400 -0.002 0.000 0.801 74 E CB -0.762 28.951 29.700 0.021 0.000 0.746 74 E HN 0.414 8.801 8.360 0.045 0.000 0.450 75 I N -0.894 119.662 120.570 -0.024 0.000 2.163 75 I HA -0.392 3.735 4.170 -0.072 0.000 0.243 75 I C 1.817 177.859 176.117 -0.126 0.000 1.085 75 I CA 2.229 63.479 61.300 -0.083 0.000 1.347 75 I CB -1.599 36.320 38.000 -0.135 0.000 1.044 75 I HN -0.386 7.842 8.210 0.029 0.000 0.408 76 A N 0.815 123.571 122.820 -0.106 0.000 1.883 76 A HA -0.412 3.822 4.320 -0.143 0.000 0.217 76 A C 2.226 179.736 177.584 -0.123 0.000 1.186 76 A CA 3.262 55.229 52.037 -0.117 0.000 0.624 76 A CB -0.695 18.254 19.000 -0.085 0.000 0.822 76 A HN -0.190 7.922 8.150 -0.063 0.000 0.444 77 M N -2.425 117.111 119.600 -0.106 0.000 2.159 77 M HA -0.466 3.954 4.480 -0.100 0.000 0.263 77 M C 2.663 178.852 176.300 -0.186 0.000 1.063 77 M CA 4.039 59.271 55.300 -0.112 0.000 1.110 77 M CB -0.154 32.402 32.600 -0.073 0.000 1.374 77 M HN 0.202 8.442 8.290 -0.082 0.000 0.411 78 R N -0.666 119.682 120.500 -0.253 0.000 2.073 78 R HA -0.234 3.848 4.340 -0.429 0.000 0.229 78 R C 2.533 178.262 176.300 -0.951 0.000 1.120 78 R CA 3.323 59.110 56.100 -0.521 0.000 0.967 78 R CB -0.078 29.978 30.300 -0.407 0.000 0.862 78 R HN 0.003 8.070 8.270 -0.186 0.091 0.436 79 V N 0.574 120.184 119.914 -0.507 0.000 2.407 79 V HA -0.427 3.684 4.120 -0.016 0.000 0.248 79 V C 1.624 177.632 176.094 -0.143 0.000 1.055 79 V CA 3.877 66.056 62.300 -0.202 0.000 1.049 79 V CB -0.845 30.959 31.823 -0.031 0.000 0.662 79 V HN 0.552 8.446 8.190 -0.313 0.109 0.455 80 K N 0.483 120.783 120.400 -0.167 0.000 2.074 80 K HA -0.434 3.835 4.320 -0.084 0.000 0.209 80 K C 2.112 178.645 176.600 -0.112 0.000 1.048 80 K CA 3.326 59.541 56.287 -0.118 0.000 0.926 80 K CB -0.516 31.915 32.500 -0.115 0.000 0.713 80 K HN 0.434 8.459 8.250 -0.186 0.113 0.444 81 Q N -1.838 117.866 119.800 -0.161 0.000 2.096 81 Q HA -0.154 4.161 4.340 -0.042 0.000 0.197 81 Q C 2.833 178.882 176.000 0.081 0.000 0.964 81 Q CA 2.339 58.107 55.803 -0.058 0.000 0.838 81 Q CB -0.347 28.368 28.738 -0.039 0.000 0.906 81 Q HN -0.536 7.468 8.270 -0.258 0.111 0.444 82 Y N 0.322 120.692 120.300 0.118 0.000 2.081 82 Y HA -0.463 4.212 4.550 0.209 0.000 0.280 82 Y C 2.169 177.962 175.900 -0.178 0.000 1.163 82 Y CA 1.735 59.867 58.100 0.054 0.000 1.135 82 Y CB -1.482 37.024 38.460 0.076 0.000 0.970 82 Y HN 0.363 8.302 8.280 -0.390 0.107 0.498 83 A N -2.150 120.725 122.820 0.093 0.000 1.902 83 A HA -0.369 4.040 4.320 0.149 0.000 0.217 83 A C 2.060 179.656 177.584 0.020 0.000 1.181 83 A CA 3.311 55.401 52.037 0.088 0.000 0.623 83 A CB -0.965 18.098 19.000 0.105 0.000 0.818 83 A HN 0.582 8.691 8.150 0.116 0.110 0.443 84 T N 2.063 116.608 114.554 -0.016 0.000 2.720 84 T HA -0.422 3.888 4.350 -0.068 0.000 0.268 84 T C 1.838 176.562 174.700 0.041 0.000 1.037 84 T CA 5.279 67.350 62.100 -0.048 0.000 1.144 84 T CB -0.460 68.317 68.868 -0.152 0.000 0.864 84 T HN -0.187 7.971 8.240 -0.020 0.070 0.444 85 A N 0.857 123.702 122.820 0.042 0.000 1.902 85 A HA -0.317 4.123 4.320 0.201 0.000 0.217 85 A C 1.729 179.277 177.584 -0.062 0.000 1.181 85 A CA 3.155 55.250 52.037 0.097 0.000 0.623 85 A CB -0.772 18.388 19.000 0.267 0.000 0.818 85 A HN -0.219 7.957 8.150 0.042 0.000 0.443 86 I N -1.709 118.635 120.570 -0.377 0.000 2.315 86 I HA -0.580 3.332 4.170 -0.430 0.000 0.248 86 I C 2.079 178.197 176.117 0.002 0.000 1.117 86 I CA 3.971 65.050 61.300 -0.369 0.000 1.404 86 I CB -0.123 37.556 38.000 -0.536 0.000 1.071 86 I HN -0.369 7.515 8.210 -0.413 0.078 0.419 87 M N -1.143 118.498 119.600 0.067 0.000 2.175 87 M HA -0.522 4.046 4.480 0.147 0.000 0.264 87 M C 1.802 178.199 176.300 0.161 0.000 1.063 87 M CA 4.295 59.678 55.300 0.140 0.000 1.119 87 M CB -0.438 32.252 32.600 0.150 0.000 1.377 87 M HN 0.529 8.657 8.290 0.036 0.184 0.415 88 R N -0.273 120.342 120.500 0.192 0.000 2.081 88 R HA -0.350 4.114 4.340 0.206 0.000 0.235 88 R C 2.281 178.700 176.300 0.199 0.000 1.131 88 R CA 3.530 59.758 56.100 0.214 0.000 0.960 88 R CB -0.090 30.359 30.300 0.248 0.000 0.856 88 R HN -0.175 8.101 8.270 0.172 0.097 0.436 89 Y N -0.213 120.145 120.300 0.097 0.000 2.293 89 Y HA -0.352 4.260 4.550 0.102 0.000 0.291 89 Y C 0.999 176.935 175.900 0.060 0.000 1.137 89 Y CA 2.736 60.895 58.100 0.098 0.000 1.202 89 Y CB -0.060 38.493 38.460 0.155 0.000 0.990 89 Y HN -0.365 8.035 8.280 0.320 0.072 0.537 90 A N -0.623 122.235 122.820 0.064 0.000 1.898 90 A HA -0.335 3.942 4.320 -0.072 0.000 0.216 90 A C 1.589 179.140 177.584 -0.054 0.000 1.181 90 A CA 3.078 55.108 52.037 -0.012 0.000 0.620 90 A CB -0.803 18.239 19.000 0.071 0.000 0.819 90 A HN 0.078 8.092 8.150 0.157 0.229 0.442 91 V N -1.100 118.806 119.914 -0.014 0.000 2.407 91 V HA -0.480 3.779 4.120 -0.068 -0.179 0.248 91 V C 3.178 179.221 176.094 -0.085 0.000 1.055 91 V CA 3.676 65.947 62.300 -0.048 0.000 1.049 91 V CB -0.180 31.633 31.823 -0.016 0.000 0.662 91 V HN 0.084 8.298 8.190 0.041 0.000 0.455 92 Q N -0.272 119.473 119.800 -0.093 0.000 2.226 92 Q HA -0.294 3.998 4.340 -0.079 0.000 0.204 92 Q C 1.649 177.543 176.000 -0.177 0.000 0.975 92 Q CA 2.698 58.429 55.803 -0.119 0.000 0.866 92 Q CB -0.245 28.429 28.738 -0.106 0.000 0.915 92 Q HN -0.492 7.658 8.270 -0.063 0.083 0.440 93 Q N -3.697 115.958 119.800 -0.241 0.000 2.280 93 Q HA 0.165 4.393 4.340 -0.188 0.000 0.202 93 Q C -0.914 175.013 176.000 -0.123 0.000 0.903 93 Q CA -0.708 54.968 55.803 -0.211 0.000 0.948 93 Q CB 0.164 28.731 28.738 -0.285 0.000 1.058 93 Q HN -0.477 7.503 8.270 -0.263 0.131 0.493 94 K N -1.958 118.377 120.400 -0.107 0.000 3.274 94 K HA -0.397 3.931 4.320 -0.098 -0.068 0.300 94 K C -0.389 176.172 176.600 -0.064 0.000 1.230 94 K CA 1.797 58.032 56.287 -0.086 0.000 0.884 94 K CB -1.785 30.672 32.500 -0.072 0.000 1.242 94 K HN 0.101 8.056 8.250 -0.118 0.224 0.467 95 M N -5.221 114.346 119.600 -0.055 0.000 2.236 95 M HA -0.200 4.270 4.480 -0.016 0.000 0.266 95 M C -0.194 176.103 176.300 -0.005 0.000 1.070 95 M CA 3.269 58.558 55.300 -0.019 0.000 1.137 95 M CB 1.211 33.811 32.600 -0.000 0.000 1.378 95 M HN -0.137 8.070 8.290 -0.072 0.040 0.426 96 I N -8.122 112.440 120.570 -0.013 0.000 2.740 96 I HA 0.522 4.696 4.170 0.008 0.000 0.303 96 I C 0.170 176.240 176.117 -0.077 0.000 1.044 96 I CA -2.285 59.013 61.300 -0.003 0.000 1.064 96 I CB 2.554 40.585 38.000 0.052 0.000 1.249 96 I HN -0.918 7.277 8.210 -0.026 0.000 0.433 97 R N 4.434 124.878 120.500 -0.094 0.000 2.061 97 R HA -0.176 3.954 4.340 -0.351 0.000 0.230 97 R C 0.038 175.983 176.300 -0.593 0.000 1.140 97 R CA 3.149 59.071 56.100 -0.297 0.000 0.940 97 R CB 0.119 30.343 30.300 -0.127 0.000 0.839 97 R HN 0.384 8.641 8.270 -0.022 0.000 0.429 98 F N -5.921 114.053 119.950 0.039 0.000 2.675 98 F HA 0.055 4.613 4.527 0.053 0.000 0.324 98 F C -1.639 174.214 175.800 0.087 0.000 1.106 98 F CA -1.920 56.112 58.000 0.055 0.000 0.970 98 F CB 3.218 42.242 39.000 0.040 0.000 1.385 98 F HN -0.506 7.870 8.300 0.126 0.000 0.489 99 N N 1.912 120.829 118.700 0.362 0.000 2.401 99 N HA 0.252 5.125 4.740 0.222 0.000 0.255 99 N C -1.212 174.435 175.510 0.229 0.000 1.110 99 N CA -1.612 51.613 53.050 0.292 0.000 0.949 99 N CB -0.177 38.572 38.487 0.435 0.000 1.110 99 N HN 0.209 8.849 8.380 0.433 0.000 0.490 100 P HA -0.208 4.261 4.420 0.082 0.000 0.219 100 P C 0.193 177.528 177.300 0.059 0.000 1.146 100 P CA 2.140 65.295 63.100 0.092 0.000 0.808 100 P CB 0.298 32.045 31.700 0.077 0.000 0.779 101 A N -4.321 118.517 122.820 0.029 0.000 1.969 101 A HA -0.227 4.066 4.320 -0.044 0.000 0.218 101 A C 1.368 178.903 177.584 -0.082 0.000 1.169 101 A CA 2.483 54.482 52.037 -0.064 0.000 0.635 101 A CB -0.466 18.442 19.000 -0.153 0.000 0.810 101 A HN -0.298 7.853 8.150 0.051 0.029 0.445 102 Y N -3.535 116.792 120.300 0.045 0.000 2.397 102 Y HA -0.227 4.340 4.550 0.027 0.000 0.292 102 Y C 1.496 177.398 175.900 0.003 0.000 1.115 102 Y CA 2.659 60.778 58.100 0.032 0.000 1.208 102 Y CB 0.129 38.621 38.460 0.052 0.000 1.046 102 Y HN -0.583 7.656 8.280 0.160 0.137 0.552 103 D N -1.423 119.070 120.400 0.155 0.000 2.097 103 D HA -0.204 4.437 4.640 0.002 0.000 0.195 103 D C 0.459 176.767 176.300 0.013 0.000 0.989 103 D CA 2.355 56.379 54.000 0.040 0.000 0.827 103 D CB 0.852 41.659 40.800 0.012 0.000 0.966 103 D HN -0.122 8.170 8.370 0.177 0.185 0.456 104 L N 0.675 121.910 121.223 0.021 0.000 2.515 104 L HA -0.019 4.319 4.340 -0.003 0.000 0.281 104 L C -0.427 176.455 176.870 0.021 0.000 1.131 104 L CA 0.205 55.052 54.840 0.011 0.000 0.905 104 L CB 0.057 42.125 42.059 0.015 0.000 1.246 104 L HN -0.637 7.613 8.230 0.033 0.000 0.463 105 E N 7.021 127.233 120.200 0.020 0.000 2.516 105 E HA -0.110 4.262 4.350 0.035 0.000 0.199 105 E C 0.207 176.822 176.600 0.025 0.000 1.069 105 E CA 0.996 57.412 56.400 0.026 0.000 0.876 105 E CB 0.020 29.732 29.700 0.019 0.000 0.843 105 E HN -0.020 8.345 8.360 0.010 0.000 0.530 106 G N -2.845 105.970 108.800 0.024 0.000 2.141 106 G HA2 -0.342 3.633 3.960 0.025 0.000 0.242 106 G HA3 -0.342 3.633 3.960 0.025 0.000 0.242 106 G C 0.065 174.995 174.900 0.049 0.000 0.982 106 G CA 0.134 45.251 45.100 0.029 0.000 0.662 106 G HN 0.132 8.320 8.290 0.021 0.115 0.527 107 A N -0.179 122.675 122.820 0.055 0.000 1.858 107 A HA -0.212 4.171 4.320 0.104 0.000 0.216 107 A C -0.378 177.326 177.584 0.200 0.000 1.190 107 A CA 1.884 53.985 52.037 0.107 0.000 0.617 107 A CB 0.202 19.252 19.000 0.083 0.000 0.827 107 A HN 0.240 8.359 8.150 0.037 0.053 0.443 108 V N -2.233 117.707 119.914 0.045 0.000 2.439 108 V HA 0.094 4.173 4.120 -0.068 0.000 0.282 108 V C 0.448 176.554 176.094 0.020 0.000 1.039 108 V CA -1.188 61.063 62.300 -0.082 0.000 0.913 108 V CB 0.400 32.072 31.823 -0.253 0.000 0.983 108 V HN -0.673 7.524 8.190 0.012 0.000 0.460 109 Q N 5.261 125.101 119.800 0.067 0.000 2.322 109 Q HA -0.080 4.288 4.340 0.046 0.000 0.203 109 Q C -0.405 175.613 176.000 0.031 0.000 0.923 109 Q CA 0.583 56.420 55.803 0.057 0.000 0.949 109 Q CB -0.156 28.628 28.738 0.077 0.000 1.039 109 Q HN 0.502 8.847 8.270 0.124 0.000 0.496 110 K N -1.334 119.072 120.400 0.011 0.000 2.208 110 K HA 0.170 4.500 4.320 0.017 0.000 0.241 110 K C -0.599 176.007 176.600 0.011 0.000 1.087 110 K CA -1.412 54.882 56.287 0.011 0.000 0.883 110 K CB 2.126 34.633 32.500 0.012 0.000 1.360 110 K HN -0.453 7.682 8.250 -0.011 0.108 0.496 111 L N -1.114 120.117 121.223 0.013 0.000 2.592 111 L HA 0.001 4.359 4.340 0.029 0.000 0.227 111 L C -0.168 176.704 176.870 0.004 0.000 1.127 111 L CA 0.033 54.883 54.840 0.016 0.000 0.884 111 L CB -0.362 41.701 42.059 0.006 0.000 1.065 111 L HN 0.228 8.467 8.230 0.014 0.000 0.457 112 E N -2.554 117.638 120.200 -0.012 0.000 2.254 112 E HA 0.023 4.246 4.350 -0.213 0.000 0.261 112 E C -0.782 175.829 176.600 0.017 0.000 1.051 112 E CA -1.119 55.233 56.400 -0.079 0.000 0.902 112 E CB 2.000 31.685 29.700 -0.025 0.000 1.168 112 E HN -0.452 7.817 8.360 -0.003 0.089 0.423 113 H N -2.806 116.292 119.070 0.046 0.000 2.575 113 H HA 0.038 4.582 4.556 -0.019 0.000 0.267 113 H C -0.514 174.845 175.328 0.051 0.000 0.966 113 H CA 0.054 56.135 56.048 0.055 0.000 1.165 113 H CB 0.471 30.314 29.762 0.134 0.000 1.433 113 H HN 0.230 8.370 8.280 -0.234 0.000 0.544 114 H N -2.114 116.904 119.070 -0.086 0.000 2.622 114 H HA 0.199 4.686 4.556 -0.114 0.000 0.363 114 H C -0.807 174.357 175.328 -0.274 0.000 1.151 114 H CA -0.974 54.992 56.048 -0.137 0.000 1.184 114 H CB 2.750 32.486 29.762 -0.043 0.000 1.643 114 H HN -0.533 7.756 8.280 0.123 0.064 0.531 115 H N 0.485 119.553 119.070 -0.002 0.000 2.415 115 H HA -0.011 4.509 4.556 -0.060 0.000 0.297 115 H C -0.063 175.219 175.328 -0.077 0.000 1.048 115 H CA 1.618 57.642 56.048 -0.042 0.000 1.365 115 H CB 1.050 30.801 29.762 -0.019 0.000 1.421 115 H HN 0.236 8.492 8.280 -0.040 0.000 0.533 116 H N -1.319 117.748 119.070 -0.005 0.000 2.481 116 H HA 0.196 4.660 4.556 -0.153 0.000 0.333 116 H C -0.099 175.213 175.328 -0.028 0.000 1.066 116 H CA -0.889 55.120 56.048 -0.065 0.000 1.209 116 H CB 1.851 31.617 29.762 0.007 0.000 1.445 116 H HN -0.192 8.237 8.280 0.248 0.000 0.488 117 H N 5.142 124.171 119.070 -0.069 0.000 2.395 117 H HA -0.124 4.449 4.556 0.030 0.000 0.299 117 H C -0.428 174.970 175.328 0.118 0.000 1.070 117 H CA 1.910 57.963 56.048 0.009 0.000 1.356 117 H CB 0.770 30.520 29.762 -0.019 0.000 1.401 117 H HN 0.521 8.496 8.280 -0.508 0.000 0.524 118 H N 0.000 119.108 119.070 0.064 0.000 2.539 118 H HA 0.000 4.664 4.556 0.180 0.000 0.296 118 H CA 0.000 56.135 56.048 0.145 0.000 1.023 118 H CB 0.000 29.809 29.762 0.079 0.000 1.292 118 H HN 0.000 8.151 8.280 -0.216 0.000 0.496