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 1tnx_1_A DATA FIRST_RESID 5 DATA SEQUENCE DQQAEARAFL SEEMIAEFKA AFDMFDADGG GDISTKELGT VMRMLGQNPT DATA SEQUENCE KEELDAIIEE VDEDGSGTID FEEFLVMMVR QXXXXXXXXX EEELANCFRI DATA SEQUENCE FDKNADGFID IEELGEILRA TGEHVIEEDI EDLMKDSDKN NDGRIDFDEF DATA SEQUENCE LKMM 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 5 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 5 D C 0.000 176.289 176.300 -0.018 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 6 Q N -0.367 119.417 119.800 -0.026 0.000 2.119 6 Q HA -0.263 4.055 4.340 -0.037 0.000 0.201 6 Q C 1.956 177.930 176.000 -0.043 0.000 0.972 6 Q CA 3.289 59.068 55.803 -0.039 0.000 0.847 6 Q CB 0.148 28.856 28.738 -0.051 0.000 0.903 6 Q HN -0.004 8.251 8.270 -0.025 0.000 0.433 7 Q N -0.178 119.599 119.800 -0.039 0.000 2.079 7 Q HA -0.294 4.009 4.340 -0.062 0.000 0.200 7 Q C 1.967 177.953 176.000 -0.024 0.000 0.974 7 Q CA 3.468 59.246 55.803 -0.041 0.000 0.840 7 Q CB -0.517 28.201 28.738 -0.033 0.000 0.898 7 Q HN 0.331 8.566 8.270 -0.032 0.016 0.430 8 A N -4.084 118.729 122.820 -0.013 0.000 2.216 8 A HA -0.185 4.135 4.320 0.000 0.000 0.214 8 A C 0.919 178.507 177.584 0.007 0.000 1.160 8 A CA 2.316 54.352 52.037 -0.002 0.000 0.725 8 A CB -0.787 18.212 19.000 -0.002 0.000 0.784 8 A HN 0.274 8.402 8.150 -0.015 0.013 0.472 9 E N -2.176 118.028 120.200 0.007 0.000 2.256 9 E HA 0.012 4.385 4.350 0.039 0.000 0.198 9 E C 1.776 178.413 176.600 0.062 0.000 0.908 9 E CA 1.349 57.768 56.400 0.032 0.000 0.915 9 E CB 0.773 30.492 29.700 0.032 0.000 0.890 9 E HN -0.804 7.356 8.360 -0.008 0.195 0.484 10 A N 0.158 122.986 122.820 0.014 0.000 2.015 10 A HA -0.302 4.044 4.320 0.044 0.000 0.219 10 A C 1.616 179.222 177.584 0.035 0.000 1.163 10 A CA 3.116 55.151 52.037 -0.004 0.000 0.646 10 A CB -0.607 18.321 19.000 -0.119 0.000 0.806 10 A HN 0.384 8.524 8.150 -0.018 0.000 0.448 11 R N -2.298 118.211 120.500 0.015 0.000 2.066 11 R HA -0.294 4.049 4.340 0.006 0.000 0.232 11 R C 2.143 178.479 176.300 0.061 0.000 1.131 11 R CA 3.138 59.251 56.100 0.022 0.000 0.955 11 R CB 0.029 30.333 30.300 0.007 0.000 0.851 11 R HN -0.196 8.043 8.270 -0.000 0.030 0.432 12 A N -2.688 120.168 122.820 0.059 0.000 2.121 12 A HA -0.173 4.164 4.320 0.027 0.000 0.218 12 A C 0.836 178.449 177.584 0.048 0.000 1.154 12 A CA 1.843 53.904 52.037 0.041 0.000 0.679 12 A CB -0.633 18.379 19.000 0.020 0.000 0.795 12 A HN -0.174 7.924 8.150 0.052 0.084 0.458 13 F N -1.896 118.045 119.950 -0.015 0.000 2.146 13 F HA -0.245 4.280 4.527 -0.004 0.000 0.298 13 F C -0.878 174.939 175.800 0.028 0.000 1.096 13 F CA 2.619 60.615 58.000 -0.007 0.000 1.275 13 F CB 1.389 40.368 39.000 -0.036 0.000 1.008 13 F HN -0.788 7.465 8.300 0.207 0.170 0.480 14 L N -7.263 114.139 121.223 0.299 0.000 2.313 14 L HA 0.447 4.943 4.340 0.260 0.000 0.283 14 L C -0.861 176.102 176.870 0.155 0.000 1.013 14 L CA -1.101 53.907 54.840 0.279 0.000 0.816 14 L CB 1.517 43.849 42.059 0.455 0.000 1.236 14 L HN -0.923 7.462 8.230 0.258 0.000 0.419 15 S N 2.603 118.361 115.700 0.097 0.000 2.640 15 S HA 0.028 4.531 4.470 0.056 0.000 0.262 15 S C 1.206 175.850 174.600 0.073 0.000 1.232 15 S CA -0.985 57.251 58.200 0.061 0.000 0.988 15 S CB 1.158 64.374 63.200 0.026 0.000 1.034 15 S HN 0.219 8.579 8.310 0.083 0.000 0.569 16 E N 1.387 121.622 120.200 0.058 0.000 2.204 16 E HA -0.355 4.054 4.350 0.098 0.000 0.195 16 E C 2.388 179.015 176.600 0.044 0.000 0.990 16 E CA 3.426 59.866 56.400 0.067 0.000 0.821 16 E CB -0.232 29.497 29.700 0.050 0.000 0.750 16 E HN 0.593 8.980 8.360 0.046 0.000 0.477 17 E N -0.709 119.502 120.200 0.017 0.000 2.047 17 E HA -0.270 4.075 4.350 -0.009 0.000 0.191 17 E C 2.344 178.903 176.600 -0.067 0.000 0.987 17 E CA 2.979 59.370 56.400 -0.015 0.000 0.799 17 E CB -0.353 29.337 29.700 -0.016 0.000 0.752 17 E HN 0.164 8.494 8.360 0.022 0.043 0.449 18 M N -0.578 118.977 119.600 -0.075 0.000 2.099 18 M HA -0.313 3.923 4.480 -0.407 0.000 0.262 18 M C 2.256 178.330 176.300 -0.376 0.000 1.067 18 M CA 3.634 58.769 55.300 -0.276 0.000 1.124 18 M CB 0.099 32.683 32.600 -0.027 0.000 1.353 18 M HN -0.687 7.598 8.290 -0.009 0.000 0.410 19 I N -0.764 119.834 120.570 0.047 0.000 2.248 19 I HA -0.629 3.874 4.170 0.555 0.000 0.248 19 I C 1.433 177.692 176.117 0.236 0.000 1.107 19 I CA 3.989 65.456 61.300 0.279 0.000 1.373 19 I CB -0.612 37.551 38.000 0.271 0.000 1.055 19 I HN 0.035 8.298 8.210 0.088 0.000 0.418 20 A N -1.682 121.192 122.820 0.089 0.000 1.877 20 A HA -0.365 4.032 4.320 0.128 0.000 0.216 20 A C 1.888 179.501 177.584 0.048 0.000 1.186 20 A CA 3.371 55.454 52.037 0.077 0.000 0.620 20 A CB -1.198 17.817 19.000 0.025 0.000 0.822 20 A HN -0.110 7.962 8.150 0.042 0.103 0.443 21 E N -0.943 119.198 120.200 -0.100 0.000 2.110 21 E HA -0.279 4.060 4.350 -0.017 0.000 0.193 21 E C 2.563 179.184 176.600 0.036 0.000 0.988 21 E CA 2.565 58.896 56.400 -0.115 0.000 0.804 21 E CB -0.040 29.478 29.700 -0.303 0.000 0.745 21 E HN -0.632 7.528 8.360 -0.187 0.088 0.458 22 F N -2.393 117.719 119.950 0.269 0.000 2.293 22 F HA -0.192 4.606 4.527 0.452 0.000 0.300 22 F C 2.188 178.332 175.800 0.574 0.000 1.086 22 F CA 1.390 59.655 58.000 0.442 0.000 1.375 22 F CB -0.642 38.559 39.000 0.335 0.000 1.045 22 F HN -0.002 7.992 8.300 -0.379 0.078 0.516 23 K N -0.462 120.299 120.400 0.600 0.000 2.209 23 K HA -0.388 4.303 4.320 0.619 0.000 0.204 23 K C 1.641 178.414 176.600 0.289 0.000 1.048 23 K CA 2.933 59.481 56.287 0.436 0.000 0.940 23 K CB -0.218 32.396 32.500 0.191 0.000 0.729 23 K HN 0.290 8.602 8.250 0.475 0.223 0.451 24 A N -1.192 121.770 122.820 0.237 0.000 1.883 24 A HA -0.252 4.134 4.320 0.111 0.000 0.217 24 A C 1.719 179.404 177.584 0.169 0.000 1.186 24 A CA 3.129 55.261 52.037 0.159 0.000 0.624 24 A CB -1.052 18.023 19.000 0.126 0.000 0.822 24 A HN -0.560 7.600 8.150 0.251 0.141 0.444 25 A N -2.984 119.983 122.820 0.244 0.000 2.014 25 A HA -0.237 4.185 4.320 0.169 0.000 0.218 25 A C 1.503 179.138 177.584 0.085 0.000 1.163 25 A CA 2.279 54.446 52.037 0.215 0.000 0.652 25 A CB -0.715 18.513 19.000 0.380 0.000 0.808 25 A HN -0.405 7.941 8.150 0.327 0.000 0.449 26 F N -0.445 119.405 119.950 -0.167 0.000 2.146 26 F HA -0.367 3.805 4.527 -0.592 0.000 0.298 26 F C 0.894 176.643 175.800 -0.085 0.000 1.096 26 F CA 2.944 60.753 58.000 -0.319 0.000 1.275 26 F CB 0.572 39.481 39.000 -0.151 0.000 1.008 26 F HN -0.446 7.890 8.300 0.269 0.125 0.480 27 D N -0.345 120.067 120.400 0.020 0.000 2.218 27 D HA -0.386 4.182 4.640 -0.121 0.000 0.204 27 D C 1.240 177.475 176.300 -0.108 0.000 0.976 27 D CA 2.815 56.779 54.000 -0.060 0.000 0.853 27 D CB -0.334 40.475 40.800 0.014 0.000 0.939 27 D HN -0.019 8.442 8.370 0.152 0.000 0.481 28 M N -3.460 116.092 119.600 -0.079 0.000 2.067 28 M HA -0.344 4.064 4.480 -0.120 0.000 0.260 28 M C 2.533 178.707 176.300 -0.210 0.000 1.069 28 M CA 3.093 58.314 55.300 -0.131 0.000 1.117 28 M CB -0.419 32.091 32.600 -0.151 0.000 1.334 28 M HN -0.988 7.174 8.290 -0.024 0.114 0.407 29 F N -2.334 117.471 119.950 -0.242 0.000 2.269 29 F HA -0.254 4.173 4.527 -0.167 0.000 0.301 29 F C 2.178 177.800 175.800 -0.297 0.000 1.082 29 F CA 2.693 60.538 58.000 -0.258 0.000 1.360 29 F CB -0.107 38.706 39.000 -0.313 0.000 1.041 29 F HN -0.791 7.518 8.300 0.016 0.000 0.512 30 D N -0.983 119.279 120.400 -0.229 0.000 2.856 30 D HA 0.023 4.758 4.640 -0.194 -0.211 0.242 30 D C -0.433 175.790 176.300 -0.129 0.000 1.226 30 D CA -2.150 51.715 54.000 -0.225 0.000 0.855 30 D CB -1.771 38.827 40.800 -0.337 0.000 1.065 30 D HN -0.420 7.639 8.370 -0.265 0.152 0.462 31 A N -1.325 121.427 122.820 -0.112 0.000 1.972 31 A HA -0.185 4.083 4.320 -0.086 0.000 0.219 31 A C 0.958 178.504 177.584 -0.063 0.000 1.169 31 A CA 2.513 54.496 52.037 -0.089 0.000 0.635 31 A CB -0.186 18.754 19.000 -0.100 0.000 0.810 31 A HN -0.454 7.481 8.150 -0.123 0.141 0.446 32 D N -3.656 116.711 120.400 -0.055 0.000 2.271 32 D HA -0.015 4.605 4.640 -0.033 0.000 0.206 32 D C 0.203 176.484 176.300 -0.032 0.000 0.967 32 D CA 0.259 54.237 54.000 -0.036 0.000 0.867 32 D CB 0.544 41.328 40.800 -0.026 0.000 0.960 32 D HN 0.051 8.355 8.370 -0.062 0.029 0.509 33 G N -1.986 106.791 108.800 -0.039 0.000 2.587 33 G HA2 -0.164 3.787 3.960 -0.034 0.000 0.686 33 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.686 33 G C -1.484 173.409 174.900 -0.011 0.000 1.236 33 G CA -0.390 44.694 45.100 -0.026 0.000 0.820 33 G HN -0.589 7.563 8.290 -0.057 0.103 0.645 34 G N -1.614 107.190 108.800 0.006 0.000 2.301 34 G HA2 -0.122 3.854 3.960 0.026 0.000 0.194 34 G HA3 -0.122 3.856 3.960 0.031 0.000 0.194 34 G C -1.655 173.286 174.900 0.068 0.000 1.266 34 G CA -0.421 44.696 45.100 0.029 0.000 1.210 34 G HN -0.417 7.875 8.290 0.003 0.000 0.524 35 G N -0.488 108.376 108.800 0.108 0.000 3.815 35 G HA2 0.201 4.307 3.960 0.243 0.000 0.265 35 G HA3 0.201 4.244 3.960 0.138 0.000 0.265 35 G C -2.619 172.505 174.900 0.374 0.000 1.026 35 G CA 0.245 45.467 45.100 0.203 0.000 0.868 35 G HN 0.180 8.531 8.290 0.101 0.000 0.476 36 D N -1.904 118.666 120.400 0.284 0.000 2.583 36 D HA 0.206 5.269 4.640 0.659 -0.027 0.248 36 D C -1.568 174.798 176.300 0.111 0.000 1.209 36 D CA -1.448 52.755 54.000 0.338 0.000 0.848 36 D CB 3.198 44.121 40.800 0.205 0.000 1.431 36 D HN -0.787 7.590 8.370 0.153 0.085 0.436 37 I N -1.430 119.192 120.570 0.087 0.000 2.577 37 I HA 0.284 4.575 4.170 -0.067 -0.161 0.305 37 I C -0.405 175.728 176.117 0.026 0.000 0.986 37 I CA -2.293 58.992 61.300 -0.023 0.000 1.189 37 I CB 1.771 39.714 38.000 -0.095 0.000 1.355 37 I HN 0.836 9.047 8.210 0.213 0.127 0.476 38 S N 1.691 117.403 115.700 0.020 0.000 2.745 38 S HA 0.311 4.799 4.470 0.030 0.000 0.306 38 S C 0.718 175.336 174.600 0.029 0.000 1.137 38 S CA -1.230 56.986 58.200 0.027 0.000 0.900 38 S CB 3.108 66.321 63.200 0.023 0.000 1.176 38 S HN 0.272 8.590 8.310 0.014 0.000 0.520 39 T N 4.267 118.836 114.554 0.026 0.000 2.737 39 T HA -0.289 4.080 4.350 0.031 0.000 0.265 39 T C 1.659 176.378 174.700 0.031 0.000 1.038 39 T CA 4.319 66.436 62.100 0.028 0.000 1.144 39 T CB -0.273 68.608 68.868 0.021 0.000 0.866 39 T HN 0.538 8.792 8.240 0.023 0.000 0.434 40 K N 1.428 121.842 120.400 0.024 0.000 2.026 40 K HA -0.212 4.120 4.320 0.021 0.000 0.208 40 K C 2.082 178.696 176.600 0.024 0.000 1.048 40 K CA 3.279 59.578 56.287 0.020 0.000 0.929 40 K CB -1.392 31.115 32.500 0.012 0.000 0.713 40 K HN 0.135 8.397 8.250 0.021 0.000 0.439 41 E N -0.522 119.693 120.200 0.025 0.000 2.160 41 E HA -0.254 4.100 4.350 0.008 0.000 0.195 41 E C 2.512 179.154 176.600 0.071 0.000 0.991 41 E CA 2.841 59.257 56.400 0.027 0.000 0.810 41 E CB -0.468 29.244 29.700 0.020 0.000 0.742 41 E HN 0.002 8.375 8.360 0.023 0.000 0.466 42 L N -0.302 120.984 121.223 0.105 0.000 1.976 42 L HA -0.321 4.235 4.340 0.360 0.000 0.209 42 L C 1.929 178.878 176.870 0.130 0.000 1.071 42 L CA 3.204 58.159 54.840 0.190 0.000 0.746 42 L CB -0.420 41.717 42.059 0.129 0.000 0.890 42 L HN -0.249 7.914 8.230 0.072 0.110 0.432 43 G N -3.846 104.998 108.800 0.072 0.000 2.450 43 G HA2 -0.403 3.587 3.960 0.049 0.000 0.220 43 G HA3 -0.403 3.576 3.960 0.031 0.000 0.220 43 G C 1.193 176.102 174.900 0.015 0.000 1.130 43 G CA 2.622 47.748 45.100 0.042 0.000 0.760 43 G HN -0.240 8.088 8.290 0.063 0.000 0.557 44 T N 4.147 118.704 114.554 0.004 0.000 2.777 44 T HA -0.307 4.028 4.350 -0.024 0.000 0.266 44 T C 2.163 176.823 174.700 -0.067 0.000 1.040 44 T CA 4.587 66.671 62.100 -0.027 0.000 1.141 44 T CB -0.380 68.471 68.868 -0.028 0.000 0.868 44 T HN -0.520 7.638 8.240 0.019 0.093 0.444 45 V N 1.514 121.370 119.914 -0.097 0.000 2.548 45 V HA -0.384 3.586 4.120 -0.250 0.000 0.249 45 V C 1.768 177.741 176.094 -0.202 0.000 1.055 45 V CA 3.388 65.535 62.300 -0.255 0.000 1.065 45 V CB -1.229 30.253 31.823 -0.568 0.000 0.681 45 V HN -0.334 7.749 8.190 -0.035 0.086 0.462 46 M N -0.903 118.654 119.600 -0.073 0.000 2.099 46 M HA -0.407 4.055 4.480 -0.031 0.000 0.262 46 M C 2.404 178.682 176.300 -0.035 0.000 1.067 46 M CA 4.264 59.550 55.300 -0.023 0.000 1.124 46 M CB -0.600 32.025 32.600 0.041 0.000 1.353 46 M HN -0.025 8.152 8.290 -0.019 0.101 0.410 47 R N -2.158 118.324 120.500 -0.031 0.000 2.193 47 R HA -0.205 4.294 4.340 -0.019 -0.171 0.229 47 R C 2.494 178.768 176.300 -0.044 0.000 1.110 47 R CA 2.914 58.997 56.100 -0.029 0.000 0.988 47 R CB -0.222 30.064 30.300 -0.023 0.000 0.871 47 R HN -0.289 7.965 8.270 -0.026 0.000 0.458 48 M N -1.601 117.956 119.600 -0.070 0.000 2.159 48 M HA -0.269 4.174 4.480 -0.060 0.000 0.263 48 M C 1.151 177.411 176.300 -0.067 0.000 1.063 48 M CA 3.064 58.317 55.300 -0.079 0.000 1.110 48 M CB -0.380 32.156 32.600 -0.106 0.000 1.374 48 M HN -0.611 7.474 8.290 -0.084 0.154 0.411 49 L N -1.261 119.922 121.223 -0.067 0.000 2.270 49 L HA 0.086 4.399 4.340 -0.045 0.000 0.210 49 L C 0.895 177.749 176.870 -0.027 0.000 1.104 49 L CA 1.068 55.881 54.840 -0.045 0.000 0.804 49 L CB 1.163 43.196 42.059 -0.043 0.000 0.937 49 L HN -0.454 7.611 8.230 -0.079 0.118 0.450 50 G N -3.753 105.033 108.800 -0.023 0.000 2.234 50 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.153 50 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.153 50 G C -1.584 173.312 174.900 -0.006 0.000 1.013 50 G CA -0.738 44.354 45.100 -0.013 0.000 0.712 50 G HN -0.710 7.386 8.290 -0.032 0.175 0.491 51 Q N 0.582 120.380 119.800 -0.004 0.000 2.230 51 Q HA 0.065 4.409 4.340 0.007 0.000 0.248 51 Q C -1.597 174.406 176.000 0.005 0.000 0.915 51 Q CA -0.615 55.192 55.803 0.005 0.000 0.900 51 Q CB 1.986 30.733 28.738 0.015 0.000 1.229 51 Q HN -0.543 7.720 8.270 -0.011 0.000 0.439 52 N N 3.092 121.797 118.700 0.008 0.000 2.904 52 N HA 0.369 5.112 4.740 0.006 0.000 0.257 52 N C -1.912 173.605 175.510 0.013 0.000 1.363 52 N CA -2.740 50.315 53.050 0.008 0.000 0.856 52 N CB 0.667 39.157 38.487 0.005 0.000 1.166 52 N HN 0.357 8.743 8.380 0.009 0.000 0.499 53 P HA 0.169 4.602 4.420 0.021 0.000 0.277 53 P C -1.430 175.881 177.300 0.018 0.000 1.271 53 P CA -0.953 62.160 63.100 0.022 0.000 0.795 53 P CB 1.631 33.351 31.700 0.033 0.000 1.101 54 T N -3.253 111.312 114.554 0.018 0.000 2.928 54 T HA 0.129 4.487 4.350 0.013 0.000 0.284 54 T C 0.748 175.458 174.700 0.017 0.000 1.008 54 T CA -1.640 60.469 62.100 0.015 0.000 1.057 54 T CB 1.711 70.587 68.868 0.012 0.000 1.018 54 T HN 0.026 8.278 8.240 0.020 0.000 0.493 55 K N 2.587 122.995 120.400 0.014 0.000 2.025 55 K HA -0.368 3.964 4.320 0.019 0.000 0.207 55 K C 2.271 178.879 176.600 0.014 0.000 1.049 55 K CA 4.324 60.620 56.287 0.015 0.000 0.933 55 K CB -0.316 32.191 32.500 0.012 0.000 0.714 55 K HN 0.660 8.917 8.250 0.012 0.000 0.438 56 E N -1.372 118.835 120.200 0.012 0.000 2.204 56 E HA -0.267 4.089 4.350 0.010 0.000 0.194 56 E C 2.087 178.693 176.600 0.011 0.000 0.989 56 E CA 2.780 59.186 56.400 0.010 0.000 0.824 56 E CB -0.704 29.001 29.700 0.008 0.000 0.756 56 E HN 0.347 8.714 8.360 0.011 0.000 0.477 57 E N 0.029 120.237 120.200 0.013 0.000 2.072 57 E HA -0.211 4.146 4.350 0.011 0.000 0.190 57 E C 2.083 178.693 176.600 0.017 0.000 0.982 57 E CA 2.370 58.779 56.400 0.014 0.000 0.803 57 E CB -0.314 29.395 29.700 0.015 0.000 0.755 57 E HN -0.022 8.226 8.360 0.013 0.121 0.453 58 L N -1.843 119.393 121.223 0.021 0.000 2.141 58 L HA -0.323 4.033 4.340 0.027 0.000 0.209 58 L C 1.762 178.643 176.870 0.019 0.000 1.094 58 L CA 2.804 57.660 54.840 0.026 0.000 0.763 58 L CB 0.069 42.150 42.059 0.036 0.000 0.908 58 L HN -0.198 8.045 8.230 0.021 0.000 0.437 59 D N -0.904 119.505 120.400 0.016 0.000 2.144 59 D HA -0.391 4.257 4.640 0.014 0.000 0.199 59 D C 1.659 177.964 176.300 0.009 0.000 0.984 59 D CA 3.634 57.642 54.000 0.013 0.000 0.834 59 D CB 0.076 40.883 40.800 0.012 0.000 0.955 59 D HN -0.073 8.207 8.370 0.017 0.099 0.465 60 A N -1.039 121.786 122.820 0.008 0.000 1.968 60 A HA -0.177 4.145 4.320 0.004 0.000 0.217 60 A C 1.837 179.422 177.584 0.003 0.000 1.169 60 A CA 2.710 54.750 52.037 0.005 0.000 0.638 60 A CB -0.323 18.680 19.000 0.005 0.000 0.812 60 A HN -0.706 7.349 8.150 0.010 0.100 0.446 61 I N -1.288 119.285 120.570 0.005 0.000 2.335 61 I HA -0.511 3.658 4.170 -0.002 0.000 0.251 61 I C 1.927 178.041 176.117 -0.005 0.000 1.129 61 I CA 4.002 65.303 61.300 0.001 0.000 1.402 61 I CB 0.031 38.035 38.000 0.007 0.000 1.069 61 I HN -0.674 7.429 8.210 0.009 0.112 0.424 62 I N -0.997 119.573 120.570 -0.000 0.000 2.584 62 I HA -0.490 3.676 4.170 -0.005 0.000 0.255 62 I C 1.545 177.662 176.117 -0.001 0.000 1.145 62 I CA 3.228 64.528 61.300 -0.000 0.000 1.462 62 I CB -0.421 37.583 38.000 0.007 0.000 1.102 62 I HN -0.590 7.502 8.210 0.005 0.121 0.433 63 E N 0.706 120.907 120.200 0.000 0.000 2.085 63 E HA -0.409 4.089 4.350 0.001 -0.147 0.194 63 E C 1.191 177.787 176.600 -0.006 0.000 0.994 63 E CA 3.075 59.475 56.400 -0.001 0.000 0.801 63 E CB -0.190 29.510 29.700 -0.000 0.000 0.743 63 E HN -0.519 7.757 8.360 0.002 0.086 0.453 64 E N -3.695 116.499 120.200 -0.009 0.000 2.106 64 E HA -0.206 4.136 4.350 -0.014 0.000 0.192 64 E C 1.951 178.538 176.600 -0.021 0.000 0.984 64 E CA 2.224 58.615 56.400 -0.015 0.000 0.806 64 E CB 0.438 30.128 29.700 -0.016 0.000 0.750 64 E HN -0.662 7.682 8.360 -0.007 0.012 0.458 65 V N -3.328 116.574 119.914 -0.020 0.000 2.548 65 V HA -0.205 3.893 4.120 -0.037 0.000 0.249 65 V C 0.990 177.073 176.094 -0.018 0.000 1.055 65 V CA 2.339 64.624 62.300 -0.025 0.000 1.065 65 V CB -0.010 31.801 31.823 -0.020 0.000 0.681 65 V HN -0.772 7.290 8.190 -0.015 0.119 0.462 66 D N 0.957 121.352 120.400 -0.009 0.000 2.662 66 D HA 0.014 4.818 4.640 -0.002 -0.166 0.228 66 D C 0.151 176.445 176.300 -0.010 0.000 1.093 66 D CA 0.598 54.595 54.000 -0.005 0.000 1.075 66 D CB -2.393 38.408 40.800 0.001 0.000 1.122 66 D HN -0.160 8.089 8.370 -0.008 0.116 0.475 67 E N 0.605 120.795 120.200 -0.017 0.000 2.077 67 E HA -0.305 4.034 4.350 -0.018 0.000 0.193 67 E C 0.928 177.519 176.600 -0.014 0.000 0.989 67 E CA 2.593 58.981 56.400 -0.019 0.000 0.800 67 E CB 0.234 29.917 29.700 -0.028 0.000 0.746 67 E HN 0.447 8.682 8.360 -0.021 0.113 0.452 68 D N -2.850 117.542 120.400 -0.012 0.000 2.183 68 D HA -0.026 4.608 4.640 -0.009 0.000 0.205 68 D C 0.051 176.349 176.300 -0.004 0.000 0.962 68 D CA 0.781 54.776 54.000 -0.008 0.000 0.849 68 D CB 0.770 41.566 40.800 -0.006 0.000 0.978 68 D HN 0.030 8.379 8.370 -0.014 0.013 0.488 69 G N -3.059 105.740 108.800 -0.001 0.000 2.610 69 G HA2 -0.243 3.718 3.960 0.002 0.000 0.136 69 G HA3 -0.243 3.718 3.960 0.002 0.000 0.136 69 G C -0.621 174.283 174.900 0.007 0.000 1.070 69 G CA -0.125 44.976 45.100 0.002 0.000 0.812 69 G HN -0.165 7.999 8.290 -0.003 0.124 0.495 70 S N 0.275 115.981 115.700 0.010 0.000 2.384 70 S HA 0.144 4.624 4.470 0.017 0.000 0.217 70 S C 0.813 175.424 174.600 0.019 0.000 1.041 70 S CA 0.570 58.780 58.200 0.017 0.000 0.948 70 S CB 0.793 64.007 63.200 0.023 0.000 0.872 70 S HN 0.323 8.637 8.310 0.007 0.000 0.512 71 G N 0.453 109.264 108.800 0.018 0.000 2.905 71 G HA2 -0.165 3.865 3.960 0.014 0.000 0.199 71 G HA3 -0.165 3.806 3.960 0.018 0.000 0.199 71 G C -1.298 173.616 174.900 0.023 0.000 1.370 71 G CA 0.102 45.213 45.100 0.018 0.000 0.966 71 G HN 0.258 8.980 8.290 0.017 -0.421 0.522 72 T N -0.811 113.763 114.554 0.032 0.000 2.889 72 T HA 0.168 4.538 4.350 0.033 0.000 0.278 72 T C -0.793 173.940 174.700 0.054 0.000 0.995 72 T CA -2.256 59.868 62.100 0.040 0.000 0.966 72 T CB 2.555 71.451 68.868 0.046 0.000 1.237 72 T HN -0.648 7.556 8.240 0.034 0.056 0.591 73 I N 0.835 121.447 120.570 0.071 0.000 2.385 73 I HA 0.078 4.299 4.170 0.085 0.000 0.294 73 I C -1.056 175.177 176.117 0.193 0.000 0.988 73 I CA -0.124 61.242 61.300 0.109 0.000 1.265 73 I CB 0.958 39.017 38.000 0.099 0.000 1.388 73 I HN 0.629 8.769 8.210 0.063 0.109 0.480 74 D N 4.660 125.178 120.400 0.197 0.000 2.494 74 D HA 0.268 5.085 4.640 0.294 0.000 0.259 74 D C 0.033 176.497 176.300 0.273 0.000 1.109 74 D CA -0.528 53.614 54.000 0.236 0.000 1.040 74 D CB 1.962 42.836 40.800 0.124 0.000 1.175 74 D HN 0.198 8.650 8.370 0.136 0.000 0.584 75 F N 1.342 121.249 119.950 -0.070 0.000 2.128 75 F HA -0.327 3.537 4.527 -1.106 0.000 0.295 75 F C 0.522 176.214 175.800 -0.179 0.000 1.100 75 F CA 3.866 61.541 58.000 -0.542 0.000 1.260 75 F CB 0.654 39.246 39.000 -0.680 0.000 1.009 75 F HN 0.529 8.975 8.300 0.242 0.000 0.476 76 E N -1.414 118.661 120.200 -0.209 0.000 2.268 76 E HA -0.361 3.741 4.350 -0.412 0.000 0.195 76 E C 1.865 178.351 176.600 -0.190 0.000 0.995 76 E CA 3.107 59.357 56.400 -0.250 0.000 0.836 76 E CB -1.179 28.457 29.700 -0.107 0.000 0.763 76 E HN 0.329 8.682 8.360 -0.011 0.000 0.491 77 E N -0.564 119.586 120.200 -0.083 0.000 2.107 77 E HA -0.278 4.023 4.350 -0.083 0.000 0.191 77 E C 1.301 177.854 176.600 -0.079 0.000 0.982 77 E CA 3.355 59.724 56.400 -0.052 0.000 0.809 77 E CB -0.223 29.494 29.700 0.029 0.000 0.756 77 E HN -0.074 8.109 8.360 -0.032 0.158 0.459 78 F N 0.676 120.526 119.950 -0.166 0.000 2.186 78 F HA -0.229 4.230 4.527 -0.114 0.000 0.299 78 F C 1.051 176.659 175.800 -0.320 0.000 1.090 78 F CA 2.982 60.884 58.000 -0.162 0.000 1.307 78 F CB 0.152 39.169 39.000 0.027 0.000 1.019 78 F HN -0.472 7.766 8.300 0.080 0.110 0.489 79 L N -1.334 119.526 121.223 -0.605 0.000 2.023 79 L HA -0.325 3.435 4.340 -0.966 0.000 0.205 79 L C 1.957 178.489 176.870 -0.563 0.000 1.073 79 L CA 3.279 57.700 54.840 -0.698 0.000 0.745 79 L CB -0.301 41.437 42.059 -0.535 0.000 0.900 79 L HN -0.041 7.827 8.230 -0.448 0.094 0.435 80 V N -0.451 119.232 119.914 -0.384 0.000 2.490 80 V HA -0.453 3.485 4.120 -0.303 0.000 0.250 80 V C 1.435 177.328 176.094 -0.334 0.000 1.061 80 V CA 3.348 65.465 62.300 -0.304 0.000 1.064 80 V CB -0.260 31.447 31.823 -0.195 0.000 0.670 80 V HN 0.223 8.211 8.190 -0.336 0.000 0.461 81 M N -0.750 118.635 119.600 -0.358 0.000 2.132 81 M HA -0.364 3.971 4.480 -0.241 0.000 0.263 81 M C 1.422 177.472 176.300 -0.416 0.000 1.065 81 M CA 3.765 58.870 55.300 -0.325 0.000 1.122 81 M CB 0.013 32.446 32.600 -0.279 0.000 1.365 81 M HN -0.364 7.611 8.290 -0.361 0.098 0.411 82 M N -1.921 117.308 119.600 -0.617 0.000 2.319 82 M HA -0.196 3.989 4.480 -0.492 0.000 0.265 82 M C 2.590 178.549 176.300 -0.568 0.000 1.068 82 M CA 3.002 57.914 55.300 -0.646 0.000 1.118 82 M CB 0.340 32.320 32.600 -1.034 0.000 1.395 82 M HN -0.629 7.132 8.290 -0.740 0.085 0.435 83 V N 0.439 120.003 119.914 -0.585 0.000 2.626 83 V HA -0.353 3.226 4.120 -0.902 0.000 0.252 83 V C 1.092 176.883 176.094 -0.505 0.000 1.067 83 V CA 2.902 64.804 62.300 -0.664 0.000 1.081 83 V CB -0.222 31.259 31.823 -0.569 0.000 0.686 83 V HN 0.180 7.909 8.190 -0.581 0.113 0.468 84 R N -4.140 116.147 120.500 -0.354 0.000 2.388 84 R HA 0.064 4.266 4.340 -0.230 0.000 0.247 84 R C -0.213 175.968 176.300 -0.199 0.000 0.931 84 R CA -0.311 55.644 56.100 -0.242 0.000 1.082 84 R CB -0.522 29.666 30.300 -0.187 0.000 1.135 84 R HN -0.320 7.598 8.270 -0.362 0.135 0.525 96 E N 0.739 121.001 120.200 0.103 0.000 2.153 96 E HA -0.382 4.006 4.350 0.065 0.000 0.194 96 E C 0.961 177.638 176.600 0.128 0.000 0.988 96 E CA 2.680 59.130 56.400 0.083 0.000 0.811 96 E CB 0.013 29.728 29.700 0.025 0.000 0.746 96 E HN 0.313 8.709 8.360 0.061 0.000 0.466 97 E N -0.093 120.184 120.200 0.129 0.000 2.031 97 E HA -0.312 4.100 4.350 0.104 0.000 0.193 97 E C 2.076 178.811 176.600 0.225 0.000 0.994 97 E CA 3.315 59.797 56.400 0.136 0.000 0.800 97 E CB -0.202 29.559 29.700 0.102 0.000 0.752 97 E HN 0.310 8.708 8.360 0.108 0.028 0.447 98 L N -2.554 118.856 121.223 0.311 0.000 2.201 98 L HA -0.169 4.520 4.340 0.581 0.000 0.212 98 L C 2.115 179.349 176.870 0.606 0.000 1.105 98 L CA 2.350 57.508 54.840 0.531 0.000 0.775 98 L CB -0.504 41.822 42.059 0.445 0.000 0.913 98 L HN -0.147 8.241 8.230 0.263 0.000 0.440 99 A N -0.080 123.073 122.820 0.555 0.000 1.933 99 A HA -0.390 4.380 4.320 0.750 0.000 0.218 99 A C 2.193 179.940 177.584 0.272 0.000 1.175 99 A CA 3.370 55.699 52.037 0.488 0.000 0.628 99 A CB -0.978 18.123 19.000 0.168 0.000 0.814 99 A HN 0.220 8.540 8.150 0.460 0.106 0.444 100 N N -0.956 117.853 118.700 0.182 0.000 2.106 100 N HA -0.211 4.558 4.740 0.049 0.000 0.188 100 N C 1.981 177.511 175.510 0.034 0.000 1.029 100 N CA 3.205 56.303 53.050 0.080 0.000 0.848 100 N CB -0.225 38.297 38.487 0.058 0.000 1.007 100 N HN -0.283 8.116 8.380 0.203 0.102 0.423 101 C N -0.838 118.515 119.300 0.088 0.000 2.425 101 C HA -0.324 4.029 4.460 -0.178 0.000 0.277 101 C C 1.803 176.708 174.990 -0.143 0.000 1.280 101 C CA 4.570 63.583 59.018 -0.008 0.000 1.744 101 C CB -0.710 27.191 27.740 0.268 0.000 1.989 101 C HN -0.560 7.781 8.230 0.185 0.000 0.491 102 F N 1.979 121.705 119.950 -0.374 0.000 2.095 102 F HA -0.489 3.439 4.527 -0.997 0.000 0.298 102 F C 1.304 176.975 175.800 -0.215 0.000 1.104 102 F CA 3.626 61.231 58.000 -0.658 0.000 1.232 102 F CB -0.067 38.562 39.000 -0.619 0.000 0.987 102 F HN 0.503 8.669 8.300 0.087 0.186 0.475 103 R N -2.310 118.088 120.500 -0.170 0.000 2.092 103 R HA -0.314 4.004 4.340 -0.310 -0.164 0.231 103 R C 1.746 177.916 176.300 -0.218 0.000 1.119 103 R CA 2.828 58.808 56.100 -0.199 0.000 0.970 103 R CB 0.059 30.322 30.300 -0.062 0.000 0.864 103 R HN -0.450 7.842 8.270 0.037 0.000 0.440 104 I N -2.592 117.835 120.570 -0.237 0.000 2.361 104 I HA -0.373 3.681 4.170 -0.193 0.000 0.251 104 I C 1.255 177.194 176.117 -0.296 0.000 1.133 104 I CA 2.934 64.066 61.300 -0.280 0.000 1.413 104 I CB 0.074 37.861 38.000 -0.355 0.000 1.073 104 I HN -0.391 7.596 8.210 -0.209 0.098 0.424 105 F N -3.840 115.993 119.950 -0.194 0.000 2.234 105 F HA -0.229 4.238 4.527 -0.100 0.000 0.296 105 F C -0.015 175.663 175.800 -0.204 0.000 1.089 105 F CA 1.106 58.999 58.000 -0.178 0.000 1.343 105 F CB 0.470 39.356 39.000 -0.191 0.000 1.040 105 F HN -0.737 7.244 8.300 -0.333 0.120 0.498 106 D N -1.979 118.341 120.400 -0.135 0.000 2.453 106 D HA 0.059 4.649 4.640 -0.084 0.000 0.223 106 D C 0.500 176.737 176.300 -0.106 0.000 1.183 106 D CA -0.924 52.989 54.000 -0.146 0.000 0.933 106 D CB -1.783 38.864 40.800 -0.254 0.000 1.038 106 D HN -0.568 7.563 8.370 -0.239 0.096 0.513 107 K N 3.244 123.609 120.400 -0.059 0.000 2.439 107 K HA -0.236 4.047 4.320 -0.062 0.000 0.197 107 K C 0.684 177.255 176.600 -0.048 0.000 1.041 107 K CA 1.997 58.254 56.287 -0.051 0.000 0.970 107 K CB -0.322 32.161 32.500 -0.029 0.000 0.773 107 K HN -0.331 7.899 8.250 -0.033 0.000 0.479 108 N N -2.617 116.054 118.700 -0.048 0.000 2.424 108 N HA -0.042 4.679 4.740 -0.031 0.000 0.178 108 N C -0.902 174.576 175.510 -0.054 0.000 1.060 108 N CA -0.106 52.921 53.050 -0.040 0.000 0.901 108 N CB 0.528 38.999 38.487 -0.027 0.000 0.979 108 N HN -0.547 7.817 8.380 -0.050 -0.014 0.451 109 A N -2.219 120.554 122.820 -0.078 0.000 2.734 109 A HA -0.258 4.161 4.320 -0.112 -0.166 0.296 109 A C -0.573 176.957 177.584 -0.090 0.000 1.474 109 A CA 1.052 53.036 52.037 -0.088 0.000 0.735 109 A CB -2.359 16.601 19.000 -0.068 0.000 1.062 109 A HN -0.439 7.471 8.150 -0.087 0.188 0.463 110 D N -2.347 117.987 120.400 -0.110 0.000 2.422 110 D HA -0.062 4.526 4.640 -0.088 0.000 0.218 110 D C 0.888 177.038 176.300 -0.249 0.000 1.047 110 D CA 0.641 54.571 54.000 -0.116 0.000 0.885 110 D CB 0.925 41.694 40.800 -0.051 0.000 1.035 110 D HN 0.086 8.388 8.370 -0.114 0.000 0.502 111 G N -2.709 105.892 108.800 -0.332 0.000 2.901 111 G HA2 -0.245 3.548 3.960 -0.280 0.000 0.194 111 G HA3 -0.245 3.148 3.960 -0.946 0.000 0.194 111 G C -1.806 172.707 174.900 -0.646 0.000 1.020 111 G CA -0.138 44.613 45.100 -0.582 0.000 0.787 111 G HN 0.206 8.355 8.290 -0.235 0.000 0.477 112 F N -2.476 117.537 119.950 0.106 0.000 2.603 112 F HA 0.642 5.452 4.527 0.346 -0.075 0.317 112 F C -1.216 174.541 175.800 -0.072 0.000 1.066 112 F CA -2.553 55.522 58.000 0.125 0.000 0.941 112 F CB 3.333 42.422 39.000 0.149 0.000 1.291 112 F HN -0.863 7.249 8.300 -0.313 0.000 0.472 113 I N 1.294 121.903 120.570 0.065 0.000 2.365 113 I HA 0.004 4.127 4.170 -0.078 0.000 0.291 113 I C -1.024 175.122 176.117 0.049 0.000 1.004 113 I CA -1.192 60.089 61.300 -0.032 0.000 1.311 113 I CB 1.149 39.092 38.000 -0.095 0.000 1.401 113 I HN 0.927 9.161 8.210 0.216 0.106 0.491 114 D N 6.685 127.103 120.400 0.031 0.000 2.277 114 D HA 0.282 4.951 4.640 0.048 0.000 0.250 114 D C 0.573 176.881 176.300 0.013 0.000 1.032 114 D CA -0.200 53.821 54.000 0.035 0.000 0.947 114 D CB 2.533 43.354 40.800 0.035 0.000 1.159 114 D HN 0.276 8.651 8.370 0.010 0.000 0.460 115 I N 2.198 122.774 120.570 0.010 0.000 2.315 115 I HA -0.405 3.759 4.170 -0.010 0.000 0.248 115 I C 1.455 177.572 176.117 0.002 0.000 1.117 115 I CA 4.099 65.398 61.300 -0.001 0.000 1.404 115 I CB 0.805 38.805 38.000 -0.001 0.000 1.071 115 I HN 0.710 8.930 8.210 0.016 0.000 0.419 116 E N -0.421 119.783 120.200 0.006 0.000 2.110 116 E HA -0.330 4.023 4.350 0.004 0.000 0.193 116 E C 2.040 178.646 176.600 0.010 0.000 0.988 116 E CA 2.750 59.154 56.400 0.007 0.000 0.804 116 E CB -0.821 28.883 29.700 0.008 0.000 0.745 116 E HN 0.128 8.487 8.360 0.009 0.007 0.458 117 E N 0.551 120.758 120.200 0.012 0.000 2.072 117 E HA -0.274 4.087 4.350 0.017 0.000 0.191 117 E C 1.966 178.586 176.600 0.033 0.000 0.985 117 E CA 2.597 59.008 56.400 0.019 0.000 0.801 117 E CB -0.678 29.032 29.700 0.016 0.000 0.750 117 E HN -0.241 7.988 8.360 0.011 0.137 0.452 118 L N -0.232 121.004 121.223 0.021 0.000 2.093 118 L HA -0.265 4.115 4.340 0.067 0.000 0.208 118 L C 1.400 178.283 176.870 0.022 0.000 1.085 118 L CA 2.871 57.724 54.840 0.022 0.000 0.755 118 L CB -0.198 41.837 42.059 -0.039 0.000 0.904 118 L HN -0.235 8.000 8.230 0.008 0.000 0.435 119 G N -1.587 107.219 108.800 0.011 0.000 2.599 119 G HA2 -0.532 3.430 3.960 0.004 0.000 0.219 119 G HA3 -0.532 3.430 3.960 0.004 0.000 0.219 119 G C 1.000 175.909 174.900 0.015 0.000 1.193 119 G CA 2.400 47.505 45.100 0.008 0.000 0.778 119 G HN 0.151 8.445 8.290 0.006 0.000 0.589 120 E N 1.483 121.694 120.200 0.018 0.000 2.106 120 E HA -0.332 4.026 4.350 0.013 0.000 0.192 120 E C 2.652 179.272 176.600 0.033 0.000 0.984 120 E CA 2.466 58.877 56.400 0.020 0.000 0.806 120 E CB -0.117 29.592 29.700 0.015 0.000 0.750 120 E HN -0.822 7.548 8.360 0.018 0.000 0.458 121 I N 0.305 120.906 120.570 0.053 0.000 2.226 121 I HA -0.494 3.717 4.170 0.068 0.000 0.245 121 I C 2.108 178.271 176.117 0.077 0.000 1.100 121 I CA 3.793 65.143 61.300 0.083 0.000 1.374 121 I CB -0.157 37.937 38.000 0.157 0.000 1.057 121 I HN -0.814 7.311 8.210 0.051 0.115 0.413 122 L N -1.942 119.318 121.223 0.061 0.000 2.056 122 L HA -0.342 4.037 4.340 0.064 0.000 0.207 122 L C 2.832 179.723 176.870 0.035 0.000 1.078 122 L CA 3.047 57.917 54.840 0.049 0.000 0.749 122 L CB -0.286 41.790 42.059 0.029 0.000 0.901 122 L HN -0.092 8.160 8.230 0.052 0.010 0.433 123 R N -1.856 118.658 120.500 0.022 0.000 2.148 123 R HA -0.284 4.058 4.340 0.004 0.000 0.223 123 R C 2.603 178.914 176.300 0.018 0.000 1.088 123 R CA 2.861 58.967 56.100 0.010 0.000 0.985 123 R CB -0.167 30.133 30.300 -0.000 0.000 0.880 123 R HN -0.131 8.152 8.270 0.022 0.000 0.451 124 A N -1.600 121.235 122.820 0.025 0.000 2.024 124 A HA -0.167 4.164 4.320 0.019 0.000 0.220 124 A C 1.027 178.629 177.584 0.030 0.000 1.164 124 A CA 2.764 54.816 52.037 0.025 0.000 0.643 124 A CB -1.069 17.948 19.000 0.027 0.000 0.806 124 A HN 0.476 8.431 8.150 0.029 0.212 0.451 125 T N -3.053 111.524 114.554 0.037 0.000 2.915 125 T HA -0.225 4.147 4.350 0.036 0.000 0.269 125 T C 1.442 176.167 174.700 0.043 0.000 1.071 125 T CA 1.251 63.375 62.100 0.041 0.000 1.132 125 T CB 0.469 69.366 68.868 0.048 0.000 0.878 125 T HN -0.732 7.487 8.240 0.040 0.045 0.479 126 G N 0.876 109.703 108.800 0.045 0.000 2.194 126 G HA2 -0.361 3.629 3.960 0.050 0.000 0.236 126 G HA3 -0.361 3.633 3.960 0.057 0.000 0.236 126 G C -0.586 174.374 174.900 0.100 0.000 0.987 126 G CA -0.306 44.830 45.100 0.060 0.000 0.635 126 G HN -0.322 7.821 8.290 0.037 0.169 0.520 127 E N 0.107 120.363 120.200 0.092 0.000 2.410 127 E HA -0.082 4.358 4.350 0.151 0.000 0.255 127 E C -0.511 176.198 176.600 0.182 0.000 1.194 127 E CA -0.032 56.447 56.400 0.132 0.000 0.955 127 E CB 0.658 30.410 29.700 0.086 0.000 0.988 127 E HN -0.238 8.064 8.360 0.066 0.097 0.461 128 H N 1.206 120.282 119.070 0.011 0.000 2.652 128 H HA 0.077 4.638 4.556 0.009 0.000 0.233 128 H C -0.766 174.568 175.328 0.009 0.000 1.762 128 H CA -0.388 55.666 56.048 0.009 0.000 1.285 128 H CB -0.559 29.207 29.762 0.008 0.000 1.668 128 H HN 0.237 8.706 8.280 0.314 0.000 0.550 129 V N 2.941 122.858 119.914 0.005 0.000 2.863 129 V HA 0.140 4.278 4.120 0.031 0.000 0.307 129 V C -1.110 174.971 176.094 -0.020 0.000 1.061 129 V CA -1.877 60.428 62.300 0.008 0.000 1.024 129 V CB 1.670 33.501 31.823 0.012 0.000 1.049 129 V HN -0.377 7.771 8.190 -0.017 0.032 0.471 130 I N -1.077 119.488 120.570 -0.007 0.000 2.525 130 I HA 0.378 4.531 4.170 -0.028 0.000 0.301 130 I C 0.194 176.304 176.117 -0.012 0.000 0.992 130 I CA -1.325 59.967 61.300 -0.014 0.000 1.162 130 I CB 1.769 39.767 38.000 -0.003 0.000 1.332 130 I HN 0.050 8.263 8.210 0.005 0.000 0.458 131 E N 4.319 124.510 120.200 -0.015 0.000 2.204 131 E HA -0.356 3.987 4.350 -0.011 0.000 0.194 131 E C 1.683 178.278 176.600 -0.008 0.000 0.989 131 E CA 3.022 59.415 56.400 -0.012 0.000 0.824 131 E CB -0.562 29.130 29.700 -0.013 0.000 0.756 131 E HN 0.749 9.096 8.360 -0.021 0.000 0.477 132 E N -0.909 119.287 120.200 -0.007 0.000 2.153 132 E HA -0.286 4.061 4.350 -0.005 0.000 0.194 132 E C 2.100 178.698 176.600 -0.004 0.000 0.988 132 E CA 2.792 59.189 56.400 -0.005 0.000 0.811 132 E CB -0.485 29.213 29.700 -0.003 0.000 0.746 132 E HN 0.498 8.828 8.360 -0.008 0.025 0.466 133 D N -0.177 120.221 120.400 -0.003 0.000 2.162 133 D HA -0.102 4.536 4.640 -0.002 0.000 0.205 133 D C 1.968 178.265 176.300 -0.005 0.000 0.964 133 D CA 2.453 56.452 54.000 -0.002 0.000 0.847 133 D CB -0.054 40.747 40.800 0.002 0.000 0.988 133 D HN -0.775 7.449 8.370 -0.003 0.143 0.480 134 I N 0.431 120.997 120.570 -0.006 0.000 2.202 134 I HA -0.531 3.632 4.170 -0.011 0.000 0.242 134 I C 1.619 177.729 176.117 -0.012 0.000 1.091 134 I CA 4.150 65.444 61.300 -0.009 0.000 1.368 134 I CB 0.024 38.019 38.000 -0.009 0.000 1.058 134 I HN -0.110 8.034 8.210 -0.005 0.063 0.410 135 E N -0.328 119.866 120.200 -0.010 0.000 2.051 135 E HA -0.487 3.857 4.350 -0.011 0.000 0.192 135 E C 1.721 178.315 176.600 -0.010 0.000 0.991 135 E CA 3.529 59.924 56.400 -0.010 0.000 0.799 135 E CB -0.120 29.576 29.700 -0.008 0.000 0.748 135 E HN 0.281 8.519 8.360 -0.009 0.116 0.449 136 D N -0.403 119.991 120.400 -0.009 0.000 2.178 136 D HA -0.256 4.379 4.640 -0.008 0.000 0.201 136 D C 2.298 178.591 176.300 -0.011 0.000 0.980 136 D CA 3.180 57.175 54.000 -0.009 0.000 0.842 136 D CB 0.079 40.875 40.800 -0.007 0.000 0.948 136 D HN -0.662 7.704 8.370 -0.008 0.000 0.472 137 L N -0.782 120.433 121.223 -0.013 0.000 2.046 137 L HA -0.347 3.984 4.340 -0.016 0.000 0.208 137 L C 1.322 178.180 176.870 -0.020 0.000 1.077 137 L CA 3.406 58.236 54.840 -0.017 0.000 0.747 137 L CB 0.035 42.082 42.059 -0.019 0.000 0.896 137 L HN -0.331 7.795 8.230 -0.011 0.098 0.432 138 M N -1.671 117.917 119.600 -0.020 0.000 2.132 138 M HA -0.466 4.000 4.480 -0.023 0.000 0.263 138 M C 1.632 177.923 176.300 -0.015 0.000 1.065 138 M CA 4.311 59.599 55.300 -0.019 0.000 1.122 138 M CB 0.040 32.629 32.600 -0.018 0.000 1.365 138 M HN -0.497 7.690 8.290 -0.018 0.092 0.411 139 K N -4.110 116.282 120.400 -0.013 0.000 2.209 139 K HA -0.237 4.077 4.320 -0.011 0.000 0.204 139 K C 1.169 177.762 176.600 -0.012 0.000 1.048 139 K CA 2.402 58.682 56.287 -0.011 0.000 0.940 139 K CB -0.744 31.750 32.500 -0.010 0.000 0.729 139 K HN -0.482 7.689 8.250 -0.013 0.071 0.451 140 D N -2.080 118.312 120.400 -0.013 0.000 2.271 140 D HA 0.040 4.673 4.640 -0.012 0.000 0.206 140 D C 0.851 177.141 176.300 -0.016 0.000 0.967 140 D CA 1.942 55.934 54.000 -0.014 0.000 0.867 140 D CB 1.084 41.876 40.800 -0.013 0.000 0.960 140 D HN -0.468 7.774 8.370 -0.014 0.119 0.509 141 S N -2.307 113.382 115.700 -0.018 0.000 2.470 141 S HA -0.013 4.442 4.470 -0.024 0.000 0.225 141 S C -0.106 174.484 174.600 -0.016 0.000 1.006 141 S CA 2.271 60.458 58.200 -0.021 0.000 0.934 141 S CB 1.079 64.263 63.200 -0.026 0.000 0.778 141 S HN -0.493 7.721 8.310 -0.018 0.085 0.517 142 D N 1.817 122.210 120.400 -0.013 0.000 2.359 142 D HA 0.024 4.900 4.640 -0.007 -0.240 0.250 142 D C -0.114 176.178 176.300 -0.013 0.000 1.264 142 D CA 0.809 54.803 54.000 -0.011 0.000 0.911 142 D CB -0.009 40.785 40.800 -0.011 0.000 1.056 142 D HN -0.615 7.701 8.370 -0.014 0.045 0.499 143 K N 4.278 124.670 120.400 -0.013 0.000 2.103 143 K HA -0.143 4.169 4.320 -0.013 0.000 0.204 143 K C 1.307 177.899 176.600 -0.013 0.000 1.052 143 K CA 2.264 58.543 56.287 -0.013 0.000 0.945 143 K CB 0.167 32.659 32.500 -0.013 0.000 0.722 143 K HN -0.035 8.285 8.250 -0.012 -0.077 0.443 144 N N -3.254 115.436 118.700 -0.016 0.000 2.356 144 N HA 0.009 4.740 4.740 -0.016 0.000 0.178 144 N C -1.397 174.101 175.510 -0.021 0.000 1.075 144 N CA -0.412 52.627 53.050 -0.018 0.000 0.889 144 N CB 0.664 39.137 38.487 -0.024 0.000 0.999 144 N HN -0.581 7.953 8.380 -0.015 -0.163 0.464 145 N N -2.802 115.886 118.700 -0.020 0.000 2.573 145 N HA -0.255 4.620 4.740 -0.018 -0.146 0.275 145 N C -1.446 174.048 175.510 -0.026 0.000 1.208 145 N CA 1.093 54.131 53.050 -0.020 0.000 0.688 145 N CB -0.867 37.611 38.487 -0.015 0.000 0.882 145 N HN -0.314 7.882 8.380 -0.017 0.174 0.548 146 D N -0.538 119.842 120.400 -0.034 0.000 2.422 146 D HA 0.207 4.820 4.640 -0.046 0.000 0.218 146 D C -0.049 176.229 176.300 -0.037 0.000 1.047 146 D CA -0.547 53.424 54.000 -0.048 0.000 0.885 146 D CB 1.370 42.120 40.800 -0.083 0.000 1.035 146 D HN 0.448 9.191 8.370 -0.030 -0.391 0.502 147 G N -1.525 107.260 108.800 -0.025 0.000 2.491 147 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.203 147 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.203 147 G C -1.509 173.390 174.900 -0.000 0.000 1.052 147 G CA -0.133 44.960 45.100 -0.012 0.000 0.675 147 G HN -0.560 7.917 8.290 -0.024 -0.201 0.504 148 R N -0.229 120.269 120.500 -0.003 0.000 2.875 148 R HA 0.513 4.953 4.340 0.047 -0.072 0.251 148 R C -0.855 175.482 176.300 0.062 0.000 1.123 148 R CA -1.305 54.819 56.100 0.041 0.000 1.064 148 R CB 2.455 32.804 30.300 0.081 0.000 1.205 148 R HN -0.479 7.694 8.270 -0.033 0.077 0.503 149 I N 1.646 122.298 120.570 0.136 0.000 2.354 149 I HA 0.112 4.370 4.170 0.147 0.000 0.292 149 I C -1.554 174.823 176.117 0.433 0.000 0.989 149 I CA -0.595 60.830 61.300 0.208 0.000 1.188 149 I CB 1.743 39.856 38.000 0.187 0.000 1.342 149 I HN 0.794 8.968 8.210 0.136 0.117 0.457 150 D N 6.668 127.314 120.400 0.409 0.000 2.442 150 D HA 0.283 5.613 4.640 1.149 0.000 0.254 150 D C 0.142 176.632 176.300 0.316 0.000 1.069 150 D CA -1.869 52.507 54.000 0.627 0.000 1.017 150 D CB 1.541 42.534 40.800 0.321 0.000 1.172 150 D HN 0.161 8.666 8.370 0.226 0.000 0.561 151 F N -0.159 119.611 119.950 -0.300 0.000 2.269 151 F HA -0.428 3.333 4.527 -1.278 0.000 0.301 151 F C 0.479 176.194 175.800 -0.141 0.000 1.082 151 F CA 3.976 61.511 58.000 -0.776 0.000 1.360 151 F CB 0.441 38.936 39.000 -0.841 0.000 1.041 151 F HN 0.720 9.141 8.300 0.202 0.000 0.512 152 D N -2.331 118.093 120.400 0.041 0.000 2.078 152 D HA -0.291 4.384 4.640 0.058 0.000 0.193 152 D C 2.360 178.638 176.300 -0.036 0.000 0.990 152 D CA 4.498 58.519 54.000 0.035 0.000 0.827 152 D CB -0.578 40.268 40.800 0.076 0.000 0.975 152 D HN 0.003 8.434 8.370 0.148 0.028 0.451 153 E N -0.510 119.696 120.200 0.010 0.000 2.204 153 E HA -0.265 4.069 4.350 -0.027 0.000 0.194 153 E C 1.936 178.521 176.600 -0.025 0.000 0.989 153 E CA 2.089 58.489 56.400 0.001 0.000 0.824 153 E CB -0.064 29.663 29.700 0.044 0.000 0.756 153 E HN -0.292 8.102 8.360 0.055 0.000 0.477 154 F N 0.311 120.164 119.950 -0.162 0.000 2.202 154 F HA -0.353 4.146 4.527 -0.046 0.000 0.301 154 F C 0.881 176.527 175.800 -0.257 0.000 1.082 154 F CA 3.419 61.311 58.000 -0.181 0.000 1.313 154 F CB 0.019 38.874 39.000 -0.241 0.000 1.024 154 F HN 0.054 8.299 8.300 0.083 0.105 0.495 155 L N -2.129 118.862 121.223 -0.388 0.000 1.970 155 L HA -0.483 3.623 4.340 -0.391 0.000 0.212 155 L C 1.885 178.590 176.870 -0.275 0.000 1.071 155 L CA 3.057 57.692 54.840 -0.341 0.000 0.751 155 L CB -0.545 41.393 42.059 -0.202 0.000 0.889 155 L HN -0.711 7.202 8.230 -0.318 0.126 0.432 156 K N -2.826 117.460 120.400 -0.190 0.000 2.288 156 K HA -0.208 4.037 4.320 -0.125 0.000 0.201 156 K C 1.596 178.089 176.600 -0.178 0.000 1.048 156 K CA 2.210 58.411 56.287 -0.144 0.000 0.956 156 K CB 0.022 32.468 32.500 -0.091 0.000 0.746 156 K HN -0.507 7.645 8.250 -0.164 0.000 0.461 157 M N -1.422 118.034 119.600 -0.239 0.000 2.117 157 M HA -0.279 4.110 4.480 -0.152 0.000 0.262 157 M C 0.901 177.019 176.300 -0.303 0.000 1.065 157 M CA 2.802 57.956 55.300 -0.243 0.000 1.114 157 M CB 0.740 33.213 32.600 -0.212 0.000 1.361 157 M HN -0.080 7.932 8.290 -0.250 0.128 0.408 158 M N 0.000 119.318 119.600 -0.470 0.000 2.572 158 M HA 0.000 4.338 4.480 -0.236 0.000 0.227 158 M CA 0.000 55.089 55.300 -0.351 0.000 0.988 158 M CB 0.000 32.285 32.600 -0.524 0.000 1.302 158 M HN 0.000 7.912 8.290 -0.630 0.000 0.411