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 1vwi_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 4.366 4.320 0.076 0.000 0.244 13 A C 0.000 177.468 177.584 -0.194 0.000 1.274 13 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 13 A CB 0.000 19.019 19.000 0.031 0.000 0.831 14 E N 4.229 124.333 120.200 -0.160 0.000 2.108 14 E HA -0.494 3.508 4.350 -0.579 0.000 0.203 14 E C 1.157 177.613 176.600 -0.241 0.000 1.022 14 E CA 3.360 59.592 56.400 -0.280 0.000 0.823 14 E CB -0.660 29.001 29.700 -0.065 0.000 0.744 14 E HN 0.747 9.108 8.360 0.001 0.000 0.456 15 A N 0.507 123.243 122.820 -0.140 0.000 1.851 15 A HA -0.365 3.890 4.320 -0.108 0.000 0.216 15 A C 2.325 179.834 177.584 -0.125 0.000 1.195 15 A CA 2.944 54.916 52.037 -0.109 0.000 0.622 15 A CB -1.127 17.840 19.000 -0.056 0.000 0.831 15 A HN 0.177 8.271 8.150 -0.095 0.000 0.444 16 G N -1.886 106.846 108.800 -0.114 0.000 2.469 16 G HA2 -0.323 3.662 3.960 0.043 0.000 0.220 16 G HA3 -0.323 3.671 3.960 0.057 0.000 0.220 16 G C 1.756 176.572 174.900 -0.141 0.000 1.136 16 G CA 1.760 46.834 45.100 -0.043 0.000 0.759 16 G HN -0.232 8.000 8.290 -0.096 0.000 0.562 17 I N 1.146 121.449 120.570 -0.445 0.000 2.286 17 I HA -0.310 3.793 4.170 -0.111 0.000 0.245 17 I C 0.076 176.164 176.117 -0.047 0.000 1.104 17 I CA 2.831 63.927 61.300 -0.340 0.000 1.397 17 I CB 0.188 37.794 38.000 -0.656 0.000 1.072 17 I HN -0.770 7.119 8.210 -0.511 0.014 0.417 18 T N 1.401 115.851 114.554 -0.172 0.000 2.933 18 T HA -0.372 4.053 4.350 -0.187 -0.187 0.306 18 T C -0.096 174.529 174.700 -0.126 0.000 1.045 18 T CA 3.521 65.529 62.100 -0.153 0.000 1.143 18 T CB 0.067 68.840 68.868 -0.158 0.000 1.003 18 T HN -0.231 7.865 8.240 -0.241 0.000 0.540 19 G N 4.888 113.587 108.800 -0.170 0.000 2.325 19 G HA2 -0.154 3.541 3.960 -0.242 0.000 0.285 19 G HA3 -0.154 3.689 3.960 -0.367 -0.102 0.285 19 G C -2.926 171.777 174.900 -0.329 0.000 1.303 19 G CA 0.168 45.102 45.100 -0.276 0.000 0.970 19 G HN 0.284 8.459 8.290 -0.191 0.000 0.490 20 T N 2.564 116.842 114.554 -0.459 0.000 2.824 20 T HA 0.891 5.199 4.350 -0.350 -0.168 0.280 20 T C -1.086 173.205 174.700 -0.682 0.000 0.995 20 T CA 0.541 62.368 62.100 -0.455 0.000 1.009 20 T CB 2.103 70.754 68.868 -0.362 0.000 0.955 20 T HN 0.235 8.068 8.240 -0.478 0.121 0.452 21 W N 3.886 124.849 121.300 -0.562 0.000 2.950 21 W HA 0.722 5.379 4.660 -0.296 -0.175 0.340 21 W C -1.735 174.470 176.519 -0.523 0.000 1.139 21 W CA -1.285 55.845 57.345 -0.358 0.000 1.188 21 W CB 3.972 33.440 29.460 0.013 0.000 1.426 21 W HN 0.943 8.964 8.180 -0.264 0.000 0.531 22 Y N -3.091 117.505 120.300 0.493 0.000 2.581 22 Y HA 0.928 5.891 4.550 0.332 -0.214 0.345 22 Y C -1.131 174.962 175.900 0.322 0.000 1.036 22 Y CA -1.960 56.344 58.100 0.339 0.000 1.042 22 Y CB 3.926 42.486 38.460 0.167 0.000 1.289 22 Y HN 0.724 9.233 8.280 0.383 0.000 0.471 23 N N -0.382 118.510 118.700 0.320 0.000 2.653 23 N HA 0.625 5.497 4.740 -0.016 -0.141 0.294 23 N C 1.847 177.393 175.510 0.061 0.000 1.305 23 N CA -2.656 50.381 53.050 -0.022 0.000 0.827 23 N CB 2.247 40.425 38.487 -0.515 0.000 1.415 23 N HN -0.150 8.449 8.380 0.365 0.000 0.546 24 Q N -0.786 119.023 119.800 0.015 0.000 2.439 24 Q HA -0.167 4.206 4.340 0.056 0.000 0.211 24 Q C 0.269 176.298 176.000 0.048 0.000 0.978 24 Q CA 2.349 58.178 55.803 0.044 0.000 0.897 24 Q CB -0.810 27.955 28.738 0.045 0.000 0.956 24 Q HN 0.401 8.647 8.270 -0.041 0.000 0.483 25 L N -2.913 118.343 121.223 0.055 0.000 2.477 25 L HA 0.162 4.531 4.340 0.047 0.000 0.220 25 L C 0.756 177.664 176.870 0.063 0.000 1.106 25 L CA 0.038 54.914 54.840 0.060 0.000 0.851 25 L CB 0.584 42.687 42.059 0.074 0.000 0.994 25 L HN -0.137 8.364 8.230 0.049 -0.242 0.462 26 G N -2.665 106.183 108.800 0.080 0.000 2.148 26 G HA2 -0.314 3.665 3.960 0.033 0.000 0.203 26 G HA3 -0.314 3.666 3.960 0.033 0.000 0.203 26 G C -0.148 174.823 174.900 0.118 0.000 0.993 26 G CA -0.478 44.659 45.100 0.063 0.000 0.661 26 G HN -0.320 8.015 8.290 0.094 0.011 0.518 27 S N 2.490 118.298 115.700 0.179 0.000 2.617 27 S HA 0.164 4.791 4.470 0.159 -0.061 0.269 27 S C -1.066 173.682 174.600 0.247 0.000 1.292 27 S CA 0.935 59.245 58.200 0.182 0.000 1.010 27 S CB 1.565 64.908 63.200 0.238 0.000 0.944 27 S HN -0.460 8.199 8.310 0.177 -0.242 0.536 28 T N 3.470 118.083 114.554 0.098 0.000 2.807 28 T HA 0.688 5.368 4.350 0.270 -0.167 0.279 28 T C -1.637 172.938 174.700 -0.208 0.000 0.993 28 T CA 0.037 62.206 62.100 0.114 0.000 0.970 28 T CB 1.933 70.927 68.868 0.209 0.000 0.950 28 T HN 0.506 8.637 8.240 -0.002 0.109 0.441 29 F N 8.773 128.504 119.950 -0.366 0.000 2.518 29 F HA 0.747 5.125 4.527 -0.498 -0.149 0.323 29 F C -3.105 172.531 175.800 -0.273 0.000 1.129 29 F CA -2.638 55.086 58.000 -0.459 0.000 0.920 29 F CB 3.785 42.413 39.000 -0.619 0.000 1.160 29 F HN 0.903 9.155 8.300 -0.081 0.000 0.440 30 I N 7.851 128.120 120.570 -0.502 0.000 2.418 30 I HA 0.577 4.670 4.170 -0.421 -0.175 0.287 30 I C -2.374 173.374 176.117 -0.614 0.000 1.008 30 I CA -1.159 59.875 61.300 -0.443 0.000 1.104 30 I CB 2.621 40.483 38.000 -0.230 0.000 1.264 30 I HN 0.759 8.754 8.210 -0.358 0.000 0.438 31 V N 8.448 127.967 119.914 -0.657 0.000 3.007 31 V HA 0.866 4.866 4.120 -0.506 -0.184 0.311 31 V C -2.345 173.538 176.094 -0.353 0.000 1.120 31 V CA -2.890 59.043 62.300 -0.611 0.000 0.980 31 V CB 5.259 36.473 31.823 -1.016 0.000 1.033 31 V HN 0.813 8.690 8.190 -0.523 0.000 0.429 32 T N 9.266 123.661 114.554 -0.265 0.000 2.841 32 T HA 0.314 4.551 4.350 -0.188 0.000 0.285 32 T C -2.085 172.520 174.700 -0.158 0.000 0.991 32 T CA -0.716 61.274 62.100 -0.182 0.000 0.966 32 T CB 1.999 70.792 68.868 -0.125 0.000 0.962 32 T HN 0.396 8.481 8.240 -0.258 0.000 0.438 33 A N 7.446 130.161 122.820 -0.174 0.000 2.276 33 A HA 0.829 5.304 4.320 -0.052 -0.186 0.316 33 A C -0.947 176.642 177.584 0.008 0.000 1.229 33 A CA -1.960 49.990 52.037 -0.145 0.000 0.851 33 A CB 1.525 20.221 19.000 -0.507 0.000 1.165 33 A HN 0.353 8.388 8.150 -0.192 0.000 0.513 34 G N 0.507 109.386 108.800 0.132 0.000 2.502 34 G HA2 0.142 4.129 3.960 0.045 0.000 0.305 34 G HA3 0.142 4.142 3.960 0.068 0.000 0.305 34 G C -0.433 174.564 174.900 0.161 0.000 1.190 34 G CA -1.420 43.738 45.100 0.096 0.000 0.933 34 G HN 0.407 8.696 8.290 0.190 0.116 0.503 35 A N -0.983 121.890 122.820 0.088 0.000 2.067 35 A HA -0.079 4.317 4.320 0.127 0.000 0.219 35 A C 0.267 177.865 177.584 0.025 0.000 1.158 35 A CA 1.992 54.075 52.037 0.077 0.000 0.661 35 A CB 0.083 19.105 19.000 0.038 0.000 0.801 35 A HN 0.356 8.537 8.150 0.053 0.000 0.452 36 D N -6.001 114.404 120.400 0.008 0.000 2.323 36 D HA -0.058 4.552 4.640 -0.050 0.000 0.239 36 D C 0.342 176.573 176.300 -0.115 0.000 1.129 36 D CA -1.218 52.757 54.000 -0.041 0.000 0.865 36 D CB -1.057 39.731 40.800 -0.020 0.000 0.913 36 D HN -0.378 7.972 8.370 0.029 0.037 0.517 37 G N -1.822 106.845 108.800 -0.221 0.000 2.179 37 G HA2 -0.500 2.551 3.960 -1.515 0.000 0.260 37 G HA3 -0.500 3.183 3.960 -0.462 0.000 0.260 37 G C -1.218 173.593 174.900 -0.149 0.000 0.977 37 G CA 0.301 45.064 45.100 -0.563 0.000 0.641 37 G HN -0.346 7.785 8.290 -0.121 0.086 0.533 38 A N -0.194 122.655 122.820 0.048 0.000 2.302 38 A HA 0.440 4.920 4.320 0.078 -0.113 0.285 38 A C -1.926 175.765 177.584 0.178 0.000 1.105 38 A CA -1.028 51.069 52.037 0.100 0.000 0.816 38 A CB 2.276 21.307 19.000 0.052 0.000 1.067 38 A HN -0.510 7.829 8.150 0.043 -0.163 0.489 39 L N 1.931 123.228 121.223 0.124 0.000 2.381 39 L HA 0.865 5.392 4.340 0.015 -0.178 0.274 39 L C -1.039 175.837 176.870 0.009 0.000 0.988 39 L CA -0.614 54.262 54.840 0.060 0.000 0.824 39 L CB 4.129 46.256 42.059 0.113 0.000 1.263 39 L HN 0.046 8.340 8.230 0.106 0.000 0.410 40 T N 5.882 120.404 114.554 -0.054 0.000 2.883 40 T HA 0.882 5.394 4.350 -0.020 -0.174 0.301 40 T C -1.155 173.473 174.700 -0.119 0.000 1.158 40 T CA -1.540 60.529 62.100 -0.052 0.000 1.007 40 T CB 3.615 72.462 68.868 -0.035 0.000 1.186 40 T HN 0.240 8.424 8.240 -0.093 0.000 0.499 41 G N 0.174 108.919 108.800 -0.091 0.000 2.351 41 G HA2 0.157 4.044 3.960 -0.121 0.000 0.279 41 G HA3 0.157 4.189 3.960 -0.232 -0.211 0.279 41 G C -2.755 172.118 174.900 -0.045 0.000 1.297 41 G CA 0.936 45.959 45.100 -0.129 0.000 0.886 41 G HN -0.358 7.906 8.290 -0.043 0.000 0.493 42 T N -1.795 112.734 114.554 -0.042 0.000 2.907 42 T HA 0.983 5.604 4.350 0.115 -0.202 0.292 42 T C -2.367 172.426 174.700 0.155 0.000 1.043 42 T CA -2.183 59.959 62.100 0.070 0.000 1.003 42 T CB 3.604 72.497 68.868 0.042 0.000 1.084 42 T HN -0.023 8.143 8.240 -0.124 0.000 0.483 43 Y N 2.923 123.313 120.300 0.150 0.000 2.376 43 Y HA 0.617 5.473 4.550 0.222 -0.173 0.340 43 Y C -2.398 173.709 175.900 0.345 0.000 0.965 43 Y CA -1.834 56.407 58.100 0.234 0.000 1.078 43 Y CB 3.856 42.434 38.460 0.197 0.000 1.193 43 Y HN 0.828 9.330 8.280 0.370 0.000 0.452 44 E N 6.642 126.941 120.200 0.166 0.000 2.238 44 E HA 0.908 5.798 4.350 0.455 -0.267 0.267 44 E C -0.592 176.187 176.600 0.299 0.000 0.887 44 E CA -2.606 53.970 56.400 0.293 0.000 0.769 44 E CB 4.418 34.214 29.700 0.160 0.000 1.187 44 E HN 1.062 9.180 8.360 -0.210 0.116 0.416 45 S N 2.259 118.186 115.700 0.378 0.000 2.600 45 S HA -0.135 4.545 4.470 0.349 0.000 0.265 45 S C -0.058 174.645 174.600 0.173 0.000 1.325 45 S CA 0.049 58.422 58.200 0.288 0.000 1.002 45 S CB 1.016 64.352 63.200 0.226 0.000 0.921 45 S HN -0.187 8.375 8.310 0.420 0.000 0.554 46 A N 4.311 127.212 122.820 0.136 0.000 2.507 46 A HA -0.252 4.291 4.320 0.093 -0.166 0.281 46 A C -0.397 177.220 177.584 0.055 0.000 1.154 46 A CA 0.594 52.683 52.037 0.088 0.000 0.828 46 A CB -1.077 17.965 19.000 0.071 0.000 1.069 46 A HN 0.357 8.592 8.150 0.142 0.000 0.522 47 V N 1.660 121.600 119.914 0.043 0.000 3.876 47 V HA -0.410 3.716 4.120 0.010 0.000 0.550 47 V C 0.487 176.600 176.094 0.031 0.000 0.692 47 V CA 1.003 63.315 62.300 0.019 0.000 2.121 47 V CB -0.572 31.253 31.823 0.003 0.000 2.501 47 V HN -0.171 8.048 8.190 0.048 0.000 0.523 48 G N -2.008 106.801 108.800 0.015 0.000 2.151 48 G HA2 -0.273 3.690 3.960 0.006 0.000 0.156 48 G HA3 -0.273 3.704 3.960 0.028 0.000 0.156 48 G C -1.150 173.750 174.900 -0.000 0.000 1.017 48 G CA -0.471 44.637 45.100 0.013 0.000 0.686 48 G HN 0.402 8.695 8.290 0.005 0.000 0.503 49 N N -2.877 115.817 118.700 -0.011 0.000 6.627 49 N HA -0.278 4.444 4.740 -0.029 0.000 0.413 49 N C 0.247 175.735 175.510 -0.036 0.000 0.988 49 N CA 0.477 53.508 53.050 -0.031 0.000 1.716 49 N CB -0.097 38.357 38.487 -0.055 0.000 0.767 49 N HN -0.324 8.052 8.380 -0.007 0.000 0.427 50 A N -0.335 122.447 122.820 -0.063 0.000 1.897 50 A HA -0.137 4.162 4.320 -0.035 0.000 0.215 50 A C 1.020 178.537 177.584 -0.112 0.000 1.181 50 A CA 1.863 53.858 52.037 -0.069 0.000 0.620 50 A CB 0.067 19.023 19.000 -0.073 0.000 0.821 50 A HN 0.222 8.330 8.150 -0.070 0.000 0.443 51 E N -2.714 117.350 120.200 -0.226 0.000 2.441 51 E HA -0.137 4.038 4.350 -0.291 0.000 0.210 51 E C -0.712 175.776 176.600 -0.187 0.000 1.306 51 E CA 0.480 56.656 56.400 -0.374 0.000 1.307 51 E CB -1.951 27.143 29.700 -1.010 0.000 1.297 51 E HN 0.372 8.590 8.360 -0.236 0.000 0.440 52 S N -0.901 114.761 115.700 -0.064 0.000 2.581 52 S HA 0.158 4.667 4.470 0.064 0.000 0.245 52 S C -1.524 173.140 174.600 0.106 0.000 1.115 52 S CA -0.175 58.065 58.200 0.067 0.000 1.093 52 S CB 0.776 64.061 63.200 0.143 0.000 0.853 52 S HN -0.292 7.870 8.310 -0.050 0.118 0.479 53 R N 0.042 120.497 120.500 -0.074 0.000 2.393 53 R HA 0.501 5.153 4.340 0.214 -0.184 0.310 53 R C -1.169 175.025 176.300 -0.177 0.000 0.968 53 R CA -0.974 55.138 56.100 0.019 0.000 0.867 53 R CB 2.558 32.872 30.300 0.024 0.000 1.124 53 R HN -0.535 7.569 8.270 -0.140 0.082 0.450 54 Y N 0.956 121.381 120.300 0.208 0.000 2.536 54 Y HA 0.206 4.831 4.550 0.124 0.000 0.347 54 Y C -0.940 175.009 175.900 0.083 0.000 1.000 54 Y CA -1.438 56.745 58.100 0.139 0.000 1.051 54 Y CB 3.171 41.701 38.460 0.116 0.000 1.259 54 Y HN 0.507 9.066 8.280 0.464 0.000 0.468 55 V N 1.521 121.542 119.914 0.177 0.000 2.649 55 V HA 0.106 4.425 4.120 0.088 -0.146 0.292 55 V C -0.546 175.597 176.094 0.083 0.000 1.055 55 V CA 1.194 63.553 62.300 0.098 0.000 1.023 55 V CB 0.452 32.312 31.823 0.061 0.000 0.992 55 V HN 0.744 9.044 8.190 0.183 0.000 0.480 56 L N 1.588 122.859 121.223 0.079 0.000 2.388 56 L HA 1.104 5.700 4.340 0.102 -0.194 0.264 56 L C -1.562 175.358 176.870 0.082 0.000 0.998 56 L CA -1.720 53.182 54.840 0.104 0.000 0.817 56 L CB 4.324 46.467 42.059 0.140 0.000 1.338 56 L HN 0.393 8.659 8.230 0.061 0.000 0.414 57 T N 0.881 115.509 114.554 0.123 0.000 2.916 57 T HA 0.752 5.338 4.350 0.072 -0.192 0.305 57 T C -1.367 173.440 174.700 0.178 0.000 1.119 57 T CA -1.656 60.506 62.100 0.103 0.000 1.008 57 T CB 2.397 71.306 68.868 0.068 0.000 1.129 57 T HN -0.214 8.128 8.240 0.169 0.000 0.480 58 G N 2.576 111.477 108.800 0.167 0.000 2.619 58 G HA2 0.667 4.751 3.960 0.206 0.000 0.305 58 G HA3 0.667 4.954 3.960 0.329 -0.129 0.305 58 G C -3.001 172.001 174.900 0.170 0.000 1.330 58 G CA 0.519 45.754 45.100 0.224 0.000 0.789 58 G HN 0.363 8.725 8.290 0.120 0.000 0.487 59 R N -3.287 117.326 120.500 0.189 0.000 2.740 59 R HA 1.128 5.762 4.340 0.139 -0.210 0.273 59 R C -1.604 174.825 176.300 0.215 0.000 0.998 59 R CA -2.443 53.744 56.100 0.145 0.000 0.900 59 R CB 4.723 35.060 30.300 0.061 0.000 1.223 59 R HN 0.159 8.564 8.270 0.224 0.000 0.466 60 Y N -1.871 118.459 120.300 0.050 0.000 2.576 60 Y HA 0.603 5.317 4.550 0.075 -0.119 0.346 60 Y C -1.694 174.230 175.900 0.040 0.000 1.018 60 Y CA -2.719 55.412 58.100 0.052 0.000 1.050 60 Y CB 2.748 41.222 38.460 0.024 0.000 1.280 60 Y HN 0.429 8.681 8.280 -0.046 0.000 0.474 61 D N 1.490 121.928 120.400 0.064 0.000 2.428 61 D HA 0.082 4.642 4.640 -0.133 0.000 0.221 61 D C -0.790 175.517 176.300 0.012 0.000 1.123 61 D CA -1.063 52.917 54.000 -0.034 0.000 0.869 61 D CB 0.453 41.277 40.800 0.040 0.000 1.032 61 D HN 0.165 8.662 8.370 0.212 0.000 0.506 62 S N 3.733 119.347 115.700 -0.143 0.000 2.457 62 S HA -0.119 4.492 4.470 0.235 0.000 0.294 62 S C -0.851 173.781 174.600 0.052 0.000 1.201 62 S CA 0.365 58.582 58.200 0.028 0.000 1.112 62 S CB 0.171 63.329 63.200 -0.070 0.000 1.018 62 S HN 0.132 8.254 8.310 -0.313 0.000 0.511 63 A N 8.019 130.901 122.820 0.104 0.000 2.260 63 A HA 0.396 4.748 4.320 0.054 0.000 0.314 63 A C -1.772 175.857 177.584 0.075 0.000 1.257 63 A CA -2.974 49.110 52.037 0.079 0.000 0.871 63 A CB 0.540 19.595 19.000 0.093 0.000 1.166 63 A HN 0.020 8.265 8.150 0.158 0.000 0.522 64 P HA -0.168 4.282 4.420 0.049 0.000 0.231 64 P C -1.375 175.955 177.300 0.050 0.000 1.210 64 P CA 0.393 63.521 63.100 0.047 0.000 1.332 64 P CB -1.474 30.246 31.700 0.033 0.000 1.594 65 A N 6.584 129.440 122.820 0.061 0.000 3.218 65 A HA 0.415 4.765 4.320 0.051 0.000 0.321 65 A C -0.179 177.437 177.584 0.053 0.000 1.012 65 A CA -0.482 51.591 52.037 0.060 0.000 0.948 65 A CB 0.407 19.454 19.000 0.078 0.000 1.050 65 A HN -0.336 7.846 8.150 0.068 0.009 0.492 66 T N -1.166 113.414 114.554 0.043 0.000 3.624 66 T HA -0.034 4.341 4.350 0.042 0.000 0.231 66 T C -0.848 173.872 174.700 0.033 0.000 0.865 66 T CA 0.403 62.526 62.100 0.038 0.000 0.926 66 T CB -1.074 67.814 68.868 0.032 0.000 1.189 66 T HN -0.141 8.123 8.240 0.040 0.000 0.640 67 D N 1.209 121.630 120.400 0.035 0.000 2.500 67 D HA 0.032 4.688 4.640 0.025 0.000 0.218 67 D C 0.749 177.065 176.300 0.028 0.000 1.140 67 D CA 0.206 54.224 54.000 0.029 0.000 0.830 67 D CB 0.469 41.286 40.800 0.029 0.000 1.055 67 D HN 0.011 8.283 8.370 0.042 0.122 0.512 68 G N 0.863 109.682 108.800 0.032 0.000 2.149 68 G HA2 -0.429 3.547 3.960 0.027 0.000 0.235 68 G HA3 -0.429 3.544 3.960 0.021 0.000 0.235 68 G C -0.316 174.599 174.900 0.026 0.000 1.018 68 G CA 0.289 45.405 45.100 0.026 0.000 0.728 68 G HN -0.440 7.873 8.290 0.039 0.000 0.508 69 S N 0.833 116.556 115.700 0.037 0.000 2.654 69 S HA 0.232 4.722 4.470 0.033 0.000 0.283 69 S C 0.114 174.746 174.600 0.053 0.000 1.180 69 S CA -0.217 58.008 58.200 0.042 0.000 1.021 69 S CB 1.603 64.831 63.200 0.048 0.000 1.018 69 S HN -0.211 8.107 8.310 0.043 0.018 0.532 70 G N -0.370 108.463 108.800 0.055 0.000 2.528 70 G HA2 0.223 4.283 3.960 0.055 0.000 0.289 70 G HA3 0.223 4.217 3.960 0.062 0.003 0.289 70 G C -0.998 173.979 174.900 0.128 0.000 1.192 70 G CA -0.733 44.411 45.100 0.074 0.000 0.921 70 G HN 0.016 8.336 8.290 0.049 0.000 0.512 71 T N 3.677 118.351 114.554 0.201 0.000 2.767 71 T HA 0.143 4.607 4.350 0.189 0.000 0.288 71 T C -0.823 174.005 174.700 0.213 0.000 0.963 71 T CA 0.346 62.586 62.100 0.233 0.000 1.019 71 T CB 1.053 70.115 68.868 0.324 0.000 0.923 71 T HN 0.223 8.605 8.240 0.235 0.000 0.468 72 A N 7.444 130.368 122.820 0.173 0.000 2.371 72 A HA 0.603 5.189 4.320 0.149 -0.176 0.257 72 A C -1.411 176.287 177.584 0.190 0.000 1.089 72 A CA -0.571 51.558 52.037 0.153 0.000 0.794 72 A CB 1.221 20.286 19.000 0.108 0.000 1.029 72 A HN 0.599 8.841 8.150 0.154 0.000 0.488 73 L N -4.990 116.347 121.223 0.191 0.000 2.892 73 L HA 1.004 5.607 4.340 0.223 -0.130 0.269 73 L C -1.200 175.799 176.870 0.215 0.000 1.058 73 L CA -0.687 54.294 54.840 0.235 0.000 0.923 73 L CB 2.995 45.225 42.059 0.286 0.000 1.518 73 L HN 0.183 8.514 8.230 0.168 0.000 0.402 74 G N -3.911 105.048 108.800 0.265 0.000 2.632 74 G HA2 0.738 4.914 3.960 0.082 0.000 0.292 74 G HA3 0.738 4.759 3.960 0.101 0.000 0.292 74 G C -3.204 171.908 174.900 0.354 0.000 1.465 74 G CA 0.751 45.965 45.100 0.190 0.000 0.824 74 G HN -0.083 8.388 8.290 0.303 0.000 0.509 75 W N -3.310 118.049 121.300 0.099 0.000 3.066 75 W HA 0.712 5.509 4.660 0.062 -0.099 0.330 75 W C -3.139 173.461 176.519 0.136 0.000 1.253 75 W CA -1.470 55.921 57.345 0.076 0.000 1.187 75 W CB 2.131 31.599 29.460 0.014 0.000 1.434 75 W HN 0.389 8.481 8.180 -0.146 0.000 0.572 76 T N 1.115 115.830 114.554 0.269 0.000 2.900 76 T HA 0.853 5.429 4.350 0.057 -0.192 0.295 76 T C -1.593 173.174 174.700 0.112 0.000 1.044 76 T CA -0.470 61.701 62.100 0.118 0.000 0.995 76 T CB 3.098 71.984 68.868 0.031 0.000 1.072 76 T HN 0.613 9.057 8.240 0.339 0.000 0.473 77 V N 3.915 123.778 119.914 -0.085 0.000 2.623 77 V HA 0.358 4.505 4.120 -0.206 -0.151 0.304 77 V C -2.356 173.348 176.094 -0.650 0.000 1.054 77 V CA -1.284 60.787 62.300 -0.382 0.000 0.882 77 V CB 3.978 35.360 31.823 -0.735 0.000 1.002 77 V HN 0.566 8.668 8.190 -0.146 0.000 0.424 78 A N 5.158 127.710 122.820 -0.446 0.000 2.292 78 A HA 0.553 4.782 4.320 -0.332 -0.108 0.319 78 A C -0.166 177.211 177.584 -0.346 0.000 1.206 78 A CA -1.756 50.095 52.037 -0.311 0.000 0.835 78 A CB 1.747 20.691 19.000 -0.094 0.000 1.164 78 A HN 0.645 8.628 8.150 -0.279 0.000 0.505 79 W N 5.172 126.407 121.300 -0.109 0.000 1.395 79 W HA -0.091 4.247 4.660 -0.537 0.000 0.451 79 W C -1.428 175.113 176.519 0.035 0.000 0.619 79 W CA -1.236 55.967 57.345 -0.236 0.000 2.212 79 W CB -0.686 28.584 29.460 -0.316 0.000 1.537 79 W HN 0.740 8.872 8.180 -0.080 0.000 0.275 80 K N 1.103 121.724 120.400 0.368 0.000 2.513 80 K HA 0.765 5.476 4.320 0.288 -0.218 0.251 80 K C -1.882 174.897 176.600 0.298 0.000 0.939 80 K CA -1.076 55.381 56.287 0.284 0.000 0.793 80 K CB 3.261 35.828 32.500 0.112 0.000 1.241 80 K HN -0.246 8.125 8.250 0.330 0.078 0.431 81 N N 4.866 123.673 118.700 0.179 0.000 3.418 81 N HA 0.234 4.984 4.740 0.017 0.000 0.316 81 N C -0.876 174.588 175.510 -0.077 0.000 1.601 81 N CA -1.229 51.827 53.050 0.010 0.000 0.805 81 N CB 0.867 39.248 38.487 -0.176 0.000 1.873 81 N HN 0.869 9.354 8.380 0.176 0.000 0.615 82 N N -1.313 117.242 118.700 -0.242 0.000 2.515 82 N HA 0.018 4.591 4.740 -0.278 0.000 0.185 82 N C 0.001 175.127 175.510 -0.640 0.000 1.109 82 N CA 2.176 54.939 53.050 -0.478 0.000 0.903 82 N CB 0.193 38.245 38.487 -0.724 0.000 0.969 82 N HN 0.126 8.374 8.380 -0.220 0.000 0.450 83 Y N -2.473 117.816 120.300 -0.018 0.000 2.558 83 Y HA 0.079 4.632 4.550 0.004 0.000 0.273 83 Y C -0.164 175.753 175.900 0.028 0.000 1.100 83 Y CA 1.174 59.274 58.100 -0.001 0.000 1.276 83 Y CB 1.689 40.139 38.460 -0.017 0.000 1.196 83 Y HN -0.343 8.106 8.280 -0.114 -0.238 0.527 84 R N -3.019 117.590 120.500 0.181 0.000 2.808 84 R HA 0.309 4.721 4.340 0.120 0.000 0.272 84 R C -2.368 174.015 176.300 0.139 0.000 0.995 84 R CA -2.189 54.011 56.100 0.167 0.000 0.917 84 R CB 3.077 33.524 30.300 0.245 0.000 1.217 84 R HN 0.145 8.942 8.270 0.167 -0.427 0.471 85 N N 0.514 119.237 118.700 0.039 0.000 2.581 85 N HA 0.324 5.181 4.740 -0.033 -0.137 0.279 85 N C -1.545 173.789 175.510 -0.294 0.000 1.124 85 N CA 0.057 53.023 53.050 -0.140 0.000 0.833 85 N CB 1.785 40.119 38.487 -0.256 0.000 1.338 85 N HN 0.353 8.753 8.380 0.033 0.000 0.533 86 A N 2.215 124.948 122.820 -0.145 0.000 2.308 86 A HA 0.091 4.370 4.320 -0.068 0.000 0.217 86 A C 0.542 178.098 177.584 -0.047 0.000 1.216 86 A CA -0.425 51.559 52.037 -0.088 0.000 0.864 86 A CB 0.491 19.463 19.000 -0.047 0.000 0.902 86 A HN 1.041 9.083 8.150 0.001 0.108 0.499 87 H N -1.482 117.644 119.070 0.093 0.000 2.626 87 H HA -0.369 4.229 4.556 0.071 0.000 0.317 87 H C -1.988 173.381 175.328 0.068 0.000 1.140 87 H CA 1.060 57.149 56.048 0.068 0.000 1.134 87 H CB -2.888 26.897 29.762 0.039 0.000 1.486 87 H HN -0.089 8.047 8.280 -0.514 -0.164 0.417 88 S N -5.296 110.505 115.700 0.168 0.000 2.625 88 S HA 0.864 5.517 4.470 0.121 -0.110 0.271 88 S C -2.437 172.303 174.600 0.234 0.000 1.161 88 S CA -0.782 57.526 58.200 0.178 0.000 0.820 88 S CB 4.277 67.560 63.200 0.138 0.000 1.137 88 S HN -0.518 7.891 8.310 0.165 0.000 0.470 89 A N -1.619 121.290 122.820 0.148 0.000 2.549 89 A HA 0.770 5.084 4.320 -0.232 -0.133 0.297 89 A C -2.345 175.212 177.584 -0.045 0.000 1.061 89 A CA -0.389 51.624 52.037 -0.040 0.000 0.690 89 A CB 3.852 22.808 19.000 -0.072 0.000 1.287 89 A HN 0.646 8.862 8.150 0.111 0.000 0.402 90 T N 3.159 117.587 114.554 -0.211 0.000 2.863 90 T HA 1.082 5.498 4.350 -0.247 -0.213 0.285 90 T C -0.780 173.659 174.700 -0.435 0.000 1.009 90 T CA -1.237 60.649 62.100 -0.357 0.000 0.989 90 T CB 2.777 71.269 68.868 -0.626 0.000 1.004 90 T HN 0.819 8.811 8.240 -0.413 0.000 0.455 91 T N 1.374 115.667 114.554 -0.436 0.000 2.861 91 T HA 0.804 5.241 4.350 -0.186 -0.199 0.287 91 T C -1.437 173.028 174.700 -0.391 0.000 1.003 91 T CA -1.834 60.095 62.100 -0.285 0.000 0.977 91 T CB 2.643 71.421 68.868 -0.149 0.000 0.996 91 T HN 0.431 8.432 8.240 -0.399 0.000 0.448 92 W N 4.770 125.685 121.300 -0.641 0.000 2.529 92 W HA 0.458 5.088 4.660 -0.280 -0.138 0.321 92 W C -1.372 174.828 176.519 -0.533 0.000 1.047 92 W CA -1.324 55.615 57.345 -0.676 0.000 1.216 92 W CB 3.548 32.134 29.460 -1.456 0.000 1.357 92 W HN 0.874 8.873 8.180 -0.303 0.000 0.489 93 S N 1.720 117.379 115.700 -0.069 0.000 2.502 93 S HA 0.791 5.391 4.470 -0.015 -0.139 0.304 93 S C -1.037 173.589 174.600 0.044 0.000 1.097 93 S CA -1.662 56.528 58.200 -0.017 0.000 1.045 93 S CB 1.674 64.865 63.200 -0.015 0.000 1.019 93 S HN 0.555 8.856 8.310 -0.015 0.000 0.481 94 G N 4.019 112.871 108.800 0.086 0.000 2.500 94 G HA2 0.564 4.586 3.960 0.102 0.000 0.299 94 G HA3 0.564 4.768 3.960 0.158 -0.149 0.299 94 G C -3.321 171.663 174.900 0.141 0.000 1.242 94 G CA 0.753 45.927 45.100 0.124 0.000 0.859 94 G HN 0.633 8.981 8.290 0.097 0.000 0.481 95 Q N -2.209 117.681 119.800 0.149 0.000 2.389 95 Q HA 0.891 5.548 4.340 0.173 -0.213 0.277 95 Q C -1.958 174.144 176.000 0.171 0.000 1.082 95 Q CA -1.733 54.161 55.803 0.153 0.000 0.810 95 Q CB 5.302 34.104 28.738 0.106 0.000 1.374 95 Q HN 0.063 8.424 8.270 0.152 0.000 0.422 96 Y N 3.922 124.267 120.300 0.075 0.000 2.330 96 Y HA 0.461 5.182 4.550 0.038 -0.148 0.336 96 Y C -2.440 173.515 175.900 0.091 0.000 1.036 96 Y CA -1.619 56.515 58.100 0.056 0.000 1.125 96 Y CB 2.462 40.935 38.460 0.022 0.000 1.194 96 Y HN 0.808 9.146 8.280 0.281 0.111 0.469 97 V N 7.829 127.388 119.914 -0.591 0.000 2.443 97 V HA 0.314 4.238 4.120 -0.326 0.000 0.293 97 V C -1.083 174.609 176.094 -0.670 0.000 1.021 97 V CA -1.217 60.819 62.300 -0.439 0.000 0.848 97 V CB 3.200 34.933 31.823 -0.151 0.000 0.998 97 V HN 0.629 8.508 8.190 -0.519 0.000 0.424 98 G N 4.716 113.160 108.800 -0.593 0.000 2.537 98 G HA2 0.525 4.310 3.960 -0.292 0.000 0.297 98 G HA3 0.525 4.437 3.960 -0.081 0.000 0.297 98 G C -0.848 174.006 174.900 -0.077 0.000 1.310 98 G CA -1.240 43.693 45.100 -0.278 0.000 1.027 98 G HN 0.270 8.312 8.290 -0.414 0.000 0.505 99 G N -2.412 106.390 108.800 0.004 0.000 2.320 99 G HA2 -0.171 3.800 3.960 0.018 0.000 0.274 99 G HA3 -0.171 3.789 3.960 0.000 0.000 0.274 99 G C -1.218 173.694 174.900 0.020 0.000 1.324 99 G CA -0.376 44.731 45.100 0.011 0.000 0.957 99 G HN -0.178 8.141 8.290 0.048 0.000 0.481 100 A N -1.022 121.806 122.820 0.014 0.000 1.929 100 A HA -0.029 4.296 4.320 0.007 0.000 0.216 100 A C 0.509 178.097 177.584 0.007 0.000 1.176 100 A CA 1.249 53.291 52.037 0.009 0.000 0.628 100 A CB 0.250 19.254 19.000 0.006 0.000 0.816 100 A HN 0.099 8.256 8.150 0.012 0.000 0.444 101 E N -0.605 119.604 120.200 0.016 0.000 2.103 101 E HA 0.084 4.446 4.350 0.020 0.000 0.254 101 E C -1.975 174.654 176.600 0.047 0.000 0.940 101 E CA -1.092 55.325 56.400 0.028 0.000 0.771 101 E CB -0.216 29.504 29.700 0.034 0.000 1.153 101 E HN -0.072 8.286 8.360 0.015 0.011 0.428 102 A N 4.684 127.543 122.820 0.064 0.000 2.316 102 A HA 0.259 4.743 4.320 0.019 -0.152 0.284 102 A C -0.965 176.798 177.584 0.299 0.000 1.115 102 A CA -0.464 51.648 52.037 0.125 0.000 0.812 102 A CB 2.027 21.172 19.000 0.242 0.000 1.064 102 A HN 0.140 8.310 8.150 0.032 0.000 0.489 103 R N -1.990 118.673 120.500 0.273 0.000 2.774 103 R HA 0.893 5.784 4.340 0.619 -0.180 0.272 103 R C -1.799 174.645 176.300 0.240 0.000 1.000 103 R CA -2.585 53.737 56.100 0.370 0.000 0.906 103 R CB 4.690 35.114 30.300 0.207 0.000 1.227 103 R HN 0.548 8.852 8.270 0.057 0.000 0.468 104 I N 0.884 121.597 120.570 0.238 0.000 2.439 104 I HA 0.513 4.966 4.170 0.125 -0.208 0.285 104 I C -1.660 174.631 176.117 0.289 0.000 1.021 104 I CA -1.139 60.247 61.300 0.142 0.000 1.091 104 I CB 2.712 40.655 38.000 -0.095 0.000 1.242 104 I HN 0.273 8.704 8.210 0.368 0.000 0.439 105 N N 9.375 128.209 118.700 0.223 0.000 2.419 105 N HA 0.514 5.404 4.740 0.250 0.000 0.277 105 N C -0.656 174.998 175.510 0.240 0.000 1.006 105 N CA -0.799 52.383 53.050 0.219 0.000 0.923 105 N CB 2.235 40.803 38.487 0.135 0.000 1.140 105 N HN 0.518 9.001 8.380 0.172 0.000 0.488 106 T N 0.023 114.761 114.554 0.306 0.000 2.887 106 T HA 0.768 5.386 4.350 0.203 -0.146 0.292 106 T C -1.005 173.847 174.700 0.254 0.000 1.087 106 T CA -2.072 60.207 62.100 0.298 0.000 1.009 106 T CB 3.265 72.413 68.868 0.467 0.000 1.203 106 T HN 0.704 9.145 8.240 0.335 0.000 0.518 107 Q N -0.250 119.643 119.800 0.154 0.000 2.347 107 Q HA 0.694 5.157 4.340 -0.052 -0.154 0.271 107 Q C -1.519 174.453 176.000 -0.048 0.000 1.064 107 Q CA -0.896 54.900 55.803 -0.011 0.000 0.800 107 Q CB 4.386 33.096 28.738 -0.046 0.000 1.304 107 Q HN 0.226 8.577 8.270 0.136 0.000 0.438 108 W N -0.657 120.528 121.300 -0.191 0.000 2.975 108 W HA 0.938 5.478 4.660 -0.431 -0.139 0.342 108 W C -2.942 173.373 176.519 -0.340 0.000 1.168 108 W CA -2.953 54.133 57.345 -0.433 0.000 1.141 108 W CB 3.440 32.357 29.460 -0.905 0.000 1.445 108 W HN 1.065 8.662 8.180 -0.786 0.112 0.560 109 L N -0.476 120.764 121.223 0.027 0.000 2.381 109 L HA 0.785 5.322 4.340 -0.014 -0.205 0.274 109 L C -1.820 175.093 176.870 0.072 0.000 0.988 109 L CA -1.260 53.590 54.840 0.016 0.000 0.824 109 L CB 2.977 44.997 42.059 -0.065 0.000 1.263 109 L HN 0.375 8.551 8.230 -0.091 0.000 0.410 110 L N 5.252 126.568 121.223 0.155 0.000 2.316 110 L HA 0.715 5.209 4.340 -0.026 -0.170 0.280 110 L C -1.807 175.077 176.870 0.024 0.000 1.006 110 L CA -1.674 53.196 54.840 0.051 0.000 0.836 110 L CB 3.175 45.261 42.059 0.045 0.000 1.221 110 L HN 0.918 9.157 8.230 0.192 0.106 0.418 111 T N 9.521 124.077 114.554 0.004 0.000 2.794 111 T HA 0.657 5.216 4.350 -0.019 -0.220 0.280 111 T C -0.773 173.934 174.700 0.012 0.000 0.987 111 T CA -0.250 61.846 62.100 -0.006 0.000 0.993 111 T CB 1.814 70.674 68.868 -0.013 0.000 0.939 111 T HN 0.825 9.064 8.240 -0.000 0.000 0.449 112 S N 6.339 122.036 115.700 -0.005 0.000 2.593 112 S HA 0.426 5.045 4.470 0.048 -0.121 0.297 112 S C -0.321 174.286 174.600 0.011 0.000 1.112 112 S CA -0.401 57.807 58.200 0.014 0.000 1.043 112 S CB 2.420 65.612 63.200 -0.013 0.000 1.054 112 S HN 0.246 8.540 8.310 -0.028 0.000 0.516 113 G N 1.731 110.554 108.800 0.038 0.000 2.364 113 G HA2 0.016 3.982 3.960 0.011 0.000 0.267 113 G HA3 0.016 3.994 3.960 0.030 0.000 0.267 113 G C -1.197 173.698 174.900 -0.008 0.000 1.233 113 G CA 0.428 45.539 45.100 0.019 0.000 0.885 113 G HN 0.237 8.573 8.290 0.077 0.000 0.490 114 T N 1.578 116.121 114.554 -0.018 0.000 2.858 114 T HA 0.279 4.611 4.350 -0.029 0.000 0.285 114 T C -0.667 174.024 174.700 -0.014 0.000 1.052 114 T CA -1.721 60.364 62.100 -0.026 0.000 1.009 114 T CB 2.632 71.472 68.868 -0.045 0.000 1.241 114 T HN -0.107 8.125 8.240 -0.013 0.000 0.542 115 T N -3.924 110.626 114.554 -0.007 0.000 2.824 115 T HA 0.147 4.497 4.350 -0.000 0.000 0.277 115 T C 1.132 175.845 174.700 0.021 0.000 0.975 115 T CA -1.062 61.041 62.100 0.005 0.000 0.966 115 T CB 1.142 70.016 68.868 0.009 0.000 1.054 115 T HN -0.215 8.020 8.240 -0.008 0.000 0.533 116 E N 1.408 121.624 120.200 0.027 0.000 2.097 116 E HA -0.421 3.952 4.350 0.038 0.000 0.196 116 E C 2.036 178.679 176.600 0.072 0.000 1.000 116 E CA 2.784 59.209 56.400 0.041 0.000 0.804 116 E CB -1.412 28.307 29.700 0.032 0.000 0.740 116 E HN 0.563 8.935 8.360 0.020 0.000 0.454 117 A N -1.871 120.995 122.820 0.077 0.000 2.019 117 A HA -0.161 4.235 4.320 0.126 0.000 0.219 117 A C 0.434 178.151 177.584 0.222 0.000 1.164 117 A CA 2.167 54.279 52.037 0.126 0.000 0.644 117 A CB -0.612 18.446 19.000 0.096 0.000 0.805 117 A HN 0.074 8.246 8.150 0.055 0.011 0.449 118 N N -3.905 114.876 118.700 0.134 0.000 2.214 118 N HA 0.154 5.006 4.740 0.185 0.000 0.214 118 N C 0.589 176.050 175.510 -0.082 0.000 1.132 118 N CA -0.320 52.760 53.050 0.050 0.000 0.856 118 N CB 0.706 39.162 38.487 -0.052 0.000 1.020 118 N HN -0.657 7.746 8.380 0.075 0.023 0.509 119 A N 1.541 124.388 122.820 0.045 0.000 1.978 119 A HA -0.199 4.100 4.320 -0.036 0.000 0.220 119 A C 1.436 179.020 177.584 -0.000 0.000 1.170 119 A CA 3.300 55.343 52.037 0.011 0.000 0.636 119 A CB -0.527 18.508 19.000 0.058 0.000 0.810 119 A HN -0.551 7.588 8.150 0.109 0.077 0.448 120 W N -4.724 116.573 121.300 -0.006 0.000 2.325 120 W HA -0.272 4.382 4.660 -0.009 0.000 0.299 120 W C -0.194 176.319 176.519 -0.009 0.000 1.215 120 W CA 0.934 58.273 57.345 -0.008 0.000 1.244 120 W CB -0.838 28.616 29.460 -0.009 0.000 1.140 120 W HN -0.118 8.246 8.180 0.339 0.019 0.523 121 K N -2.340 117.489 120.400 -0.951 0.000 2.981 121 K HA 0.290 4.242 4.320 -0.613 0.000 0.213 121 K C 0.118 176.452 176.600 -0.444 0.000 1.154 121 K CA -0.568 55.189 56.287 -0.882 0.000 1.111 121 K CB -0.318 31.292 32.500 -1.484 0.000 0.975 121 K HN -0.687 6.761 8.250 -1.138 0.119 0.462 122 S N -0.768 114.772 115.700 -0.267 0.000 2.503 122 S HA -0.017 4.355 4.470 -0.164 0.000 0.217 122 S C -0.287 174.250 174.600 -0.105 0.000 0.999 122 S CA 1.157 59.264 58.200 -0.156 0.000 0.914 122 S CB 1.181 64.323 63.200 -0.098 0.000 0.782 122 S HN -0.398 7.715 8.310 -0.224 0.062 0.520 123 T N 4.726 119.217 114.554 -0.104 0.000 2.792 123 T HA 0.578 5.135 4.350 -0.043 -0.233 0.280 123 T C -0.786 173.875 174.700 -0.065 0.000 0.990 123 T CA 0.059 62.120 62.100 -0.065 0.000 0.960 123 T CB 1.917 70.754 68.868 -0.053 0.000 0.939 123 T HN -0.664 7.460 8.240 -0.129 0.038 0.439 124 L N 7.251 128.464 121.223 -0.018 0.000 2.344 124 L HA 0.394 4.692 4.340 -0.069 0.000 0.272 124 L C -1.792 175.018 176.870 -0.100 0.000 1.035 124 L CA -1.040 53.793 54.840 -0.012 0.000 0.807 124 L CB 2.337 44.474 42.059 0.130 0.000 1.237 124 L HN 0.877 9.012 8.230 0.018 0.106 0.442 125 V N 0.953 120.666 119.914 -0.336 0.000 2.876 125 V HA 0.977 4.868 4.120 -0.743 -0.217 0.312 125 V C -1.156 174.257 176.094 -1.135 0.000 1.085 125 V CA -2.859 59.042 62.300 -0.666 0.000 0.945 125 V CB 3.296 34.900 31.823 -0.366 0.000 1.017 125 V HN -0.028 8.000 8.190 -0.270 0.000 0.428 126 G N 4.488 112.201 108.800 -1.811 0.000 2.561 126 G HA2 0.241 3.637 3.960 -0.939 0.000 0.310 126 G HA3 0.241 3.073 3.960 -1.880 0.000 0.310 126 G C -3.336 170.770 174.900 -1.323 0.000 1.292 126 G CA 0.365 44.490 45.100 -1.625 0.000 0.811 126 G HN -0.025 7.179 8.290 -1.809 0.000 0.482 127 H N -4.063 114.718 119.070 -0.481 0.000 2.996 127 H HA 0.460 5.049 4.556 -0.087 -0.085 0.368 127 H C -1.772 173.702 175.328 0.243 0.000 1.185 127 H CA -1.507 54.492 56.048 -0.081 0.000 1.160 127 H CB 3.463 33.182 29.762 -0.072 0.000 1.820 127 H HN 0.066 7.673 8.280 -1.122 0.000 0.547 128 D N 0.838 121.503 120.400 0.443 0.000 2.732 128 D HA 0.428 5.267 4.640 0.177 -0.092 0.229 128 D C -1.250 175.115 176.300 0.108 0.000 1.152 128 D CA -0.388 53.755 54.000 0.237 0.000 0.854 128 D CB 4.645 45.528 40.800 0.139 0.000 1.590 128 D HN 0.047 8.707 8.370 0.484 0.000 0.468 129 T N 3.720 118.236 114.554 -0.063 0.000 2.841 129 T HA 0.709 5.358 4.350 0.201 -0.179 0.283 129 T C -1.380 173.258 174.700 -0.104 0.000 1.000 129 T CA -0.233 61.899 62.100 0.053 0.000 0.977 129 T CB 2.262 71.195 68.868 0.109 0.000 0.979 129 T HN 0.338 8.824 8.240 -0.109 -0.312 0.446 130 F N 5.820 125.922 119.950 0.253 0.000 2.480 130 F HA 0.642 5.571 4.527 0.332 -0.203 0.329 130 F C -0.259 175.835 175.800 0.490 0.000 1.091 130 F CA -1.608 56.597 58.000 0.342 0.000 0.972 130 F CB 3.495 42.656 39.000 0.268 0.000 1.150 130 F HN 0.805 9.402 8.300 0.496 0.000 0.467 131 T N 4.058 118.999 114.554 0.646 0.000 2.823 131 T HA 0.436 5.066 4.350 0.466 0.000 0.279 131 T C -1.164 173.716 174.700 0.300 0.000 0.998 131 T CA -0.681 61.687 62.100 0.446 0.000 0.994 131 T CB 2.188 71.217 68.868 0.269 0.000 0.960 131 T HN 0.869 9.462 8.240 0.589 0.000 0.448 132 K N 6.244 126.536 120.400 -0.180 0.000 2.205 132 K HA 0.052 3.747 4.320 -1.264 -0.134 0.279 132 K C -1.108 175.241 176.600 -0.418 0.000 1.027 132 K CA 0.687 56.415 56.287 -0.931 0.000 0.932 132 K CB 0.868 32.518 32.500 -1.416 0.000 1.032 132 K HN -0.223 7.995 8.250 -0.054 0.000 0.466 133 V N 5.770 125.434 119.914 -0.416 0.000 3.090 133 V HA 0.165 4.232 4.120 -0.089 0.000 0.237 133 V C -0.601 175.383 176.094 -0.182 0.000 1.209 133 V CA -0.022 62.184 62.300 -0.157 0.000 1.209 133 V CB 2.610 34.490 31.823 0.095 0.000 0.971 133 V HN 0.860 8.565 8.190 -0.629 0.107 0.477 134 K N -1.087 119.152 120.400 -0.269 0.000 2.444 134 K HA 0.516 4.742 4.320 -0.158 0.000 0.252 134 K C -2.458 173.984 176.600 -0.264 0.000 0.993 134 K CA -3.194 52.970 56.287 -0.205 0.000 0.847 134 K CB 2.087 34.504 32.500 -0.140 0.000 1.340 134 K HN -0.648 7.370 8.250 -0.386 0.000 0.446 135 P HA 0.000 4.291 4.420 -0.215 0.000 0.216 135 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 135 P CB 0.000 31.623 31.700 -0.128 0.000 0.726