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 2hde_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSHMRVTQEE IKKEPEKPID REKTSPLLLR VFTTNNGRHH RMDEFSRGNV DATA SEQUENCE PSSELQIYTW MDATLKELTS LVKEVYPEAR KKGTHFNFAI VFTDVKRPGY DATA SEQUENCE RVKEIGSTMS GRKGTDDSMT LQSQKFQIGD YLDIAITPPN RAPPPSGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 2 G C 0.000 174.865 174.900 -0.058 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.026 0.000 0.502 3 S N -2.297 113.346 115.700 -0.095 0.000 3.369 3 S HA 0.075 4.488 4.470 -0.094 0.000 0.251 3 S C 0.359 174.881 174.600 -0.130 0.000 1.093 3 S CA 0.076 58.185 58.200 -0.152 0.000 0.952 3 S CB 0.283 63.324 63.200 -0.265 0.000 0.965 3 S HN -0.209 8.058 8.310 -0.072 0.000 0.436 4 H N 1.194 120.264 119.070 0.000 0.000 2.299 4 H HA -0.071 4.485 4.556 0.000 0.000 0.302 4 H C 0.479 175.807 175.328 0.000 0.000 1.078 4 H CA 1.042 57.090 56.048 0.000 0.000 1.323 4 H CB 0.399 30.162 29.762 0.000 0.000 1.381 4 H HN -0.071 8.073 8.280 -0.227 0.000 0.498 5 M N 1.043 120.718 119.600 0.126 0.000 2.162 5 M HA 0.005 4.524 4.480 0.065 0.000 0.356 5 M C -0.581 175.740 176.300 0.036 0.000 1.303 5 M CA 0.169 55.510 55.300 0.067 0.000 1.116 5 M CB 0.390 33.022 32.600 0.053 0.000 1.632 5 M HN -0.265 8.104 8.290 0.132 0.000 0.469 6 R N 3.003 123.520 120.500 0.029 0.000 2.733 6 R HA 0.250 4.597 4.340 0.012 0.000 0.272 6 R C -1.348 174.960 176.300 0.014 0.000 1.029 6 R CA -0.449 55.661 56.100 0.016 0.000 0.888 6 R CB 2.960 33.268 30.300 0.013 0.000 1.251 6 R HN 0.182 8.471 8.270 0.032 0.000 0.464 7 V N -0.932 118.988 119.914 0.009 0.000 2.854 7 V HA 0.309 4.434 4.120 0.009 0.000 0.236 7 V C -0.078 176.020 176.094 0.006 0.000 1.157 7 V CA 1.076 63.381 62.300 0.008 0.000 1.187 7 V CB -0.473 31.354 31.823 0.006 0.000 0.949 7 V HN 0.326 8.520 8.190 0.007 0.000 0.488 8 T N 2.795 117.351 114.554 0.005 0.000 2.832 8 T HA 0.035 4.388 4.350 0.004 0.000 0.296 8 T C -0.307 174.395 174.700 0.005 0.000 0.968 8 T CA -0.094 62.009 62.100 0.004 0.000 1.107 8 T CB 0.116 68.985 68.868 0.002 0.000 0.916 8 T HN -0.406 7.836 8.240 0.004 0.000 0.517 9 Q N 3.965 123.768 119.800 0.005 0.000 2.397 9 Q HA 0.203 4.546 4.340 0.006 0.000 0.260 9 Q C -0.988 175.014 176.000 0.004 0.000 1.002 9 Q CA -0.597 55.209 55.803 0.006 0.000 0.716 9 Q CB 0.600 29.342 28.738 0.008 0.000 1.258 9 Q HN 0.276 8.549 8.270 0.004 0.000 0.477 10 E N 3.863 124.065 120.200 0.003 0.000 2.307 10 E HA 0.127 4.479 4.350 0.003 0.000 0.280 10 E C -1.366 175.235 176.600 0.002 0.000 0.900 10 E CA 0.820 57.221 56.400 0.003 0.000 0.790 10 E CB 1.759 31.460 29.700 0.002 0.000 1.261 10 E HN 0.228 8.590 8.360 0.003 0.000 0.405 11 E N 4.707 124.908 120.200 0.002 0.000 2.145 11 E HA 0.247 4.598 4.350 0.001 0.000 0.270 11 E C -0.465 176.136 176.600 0.002 0.000 0.906 11 E CA -0.481 55.920 56.400 0.002 0.000 0.761 11 E CB 1.117 30.819 29.700 0.003 0.000 1.116 11 E HN 0.233 8.595 8.360 0.003 0.000 0.408 12 I N 4.900 125.471 120.570 0.001 0.000 2.291 12 I HA 0.115 4.285 4.170 0.001 0.000 0.290 12 I C 0.210 176.328 176.117 0.001 0.000 1.050 12 I CA 0.292 61.593 61.300 0.001 0.000 1.245 12 I CB 0.387 38.388 38.000 0.001 0.000 1.405 12 I HN 0.401 8.611 8.210 0.001 0.000 0.478 13 K N 7.140 127.541 120.400 0.002 0.000 2.860 13 K HA 0.205 4.526 4.320 0.002 0.000 0.204 13 K C -0.968 175.633 176.600 0.002 0.000 1.127 13 K CA -0.712 55.576 56.287 0.002 0.000 1.050 13 K CB 0.964 33.465 32.500 0.002 0.000 0.745 13 K HN 0.319 8.570 8.250 0.002 0.000 0.459 14 K N 0.978 121.380 120.400 0.002 0.000 2.278 14 K HA 0.017 4.338 4.320 0.002 0.000 0.289 14 K C -0.494 176.108 176.600 0.003 0.000 1.080 14 K CA -0.049 56.240 56.287 0.002 0.000 0.934 14 K CB -0.415 32.086 32.500 0.002 0.000 1.093 14 K HN -0.261 7.990 8.250 0.002 0.000 0.459 15 E N 4.806 125.008 120.200 0.003 0.000 2.204 15 E HA 0.366 4.718 4.350 0.003 0.000 0.276 15 E C -1.638 174.964 176.600 0.004 0.000 0.974 15 E CA -2.384 54.018 56.400 0.004 0.000 0.815 15 E CB 0.224 29.926 29.700 0.004 0.000 1.119 15 E HN -0.137 8.225 8.360 0.003 0.000 0.393 16 P HA -0.009 4.415 4.420 0.006 0.000 0.274 16 P C -1.033 176.271 177.300 0.008 0.000 1.264 16 P CA -0.425 62.679 63.100 0.006 0.000 0.795 16 P CB 0.681 32.385 31.700 0.006 0.000 1.064 17 E N 0.512 120.717 120.200 0.009 0.000 2.292 17 E HA -0.175 4.182 4.350 0.012 0.000 0.265 17 E C -0.249 176.359 176.600 0.014 0.000 1.093 17 E CA 0.647 57.054 56.400 0.012 0.000 0.922 17 E CB -0.121 29.587 29.700 0.013 0.000 1.001 17 E HN 0.187 8.552 8.360 0.009 0.000 0.444 18 K N 6.950 127.359 120.400 0.015 0.000 2.267 18 K HA 0.185 4.514 4.320 0.014 0.000 0.282 18 K C -1.853 174.761 176.600 0.023 0.000 1.078 18 K CA -1.913 54.384 56.287 0.016 0.000 0.903 18 K CB 0.291 32.799 32.500 0.014 0.000 1.111 18 K HN 0.081 8.340 8.250 0.014 0.000 0.475 19 P HA 0.079 4.522 4.420 0.039 0.000 0.275 19 P C -1.217 176.104 177.300 0.036 0.000 1.227 19 P CA -0.466 62.654 63.100 0.032 0.000 0.781 19 P CB 0.701 32.418 31.700 0.027 0.000 0.906 20 I N 2.349 122.951 120.570 0.054 0.000 2.440 20 I HA -0.020 4.171 4.170 0.035 0.000 0.294 20 I C -0.731 175.413 176.117 0.044 0.000 0.995 20 I CA -0.733 60.600 61.300 0.055 0.000 1.306 20 I CB 1.299 39.357 38.000 0.097 0.000 1.407 20 I HN -0.243 8.149 8.210 0.067 -0.143 0.501 21 D N 6.146 126.549 120.400 0.005 0.000 2.342 21 D HA -0.092 4.547 4.640 -0.002 0.000 0.260 21 D C 0.139 176.410 176.300 -0.048 0.000 1.278 21 D CA 0.908 54.896 54.000 -0.021 0.000 0.910 21 D CB 0.269 41.041 40.800 -0.048 0.000 1.079 21 D HN 0.314 8.681 8.370 -0.006 0.000 0.496 22 R N 3.178 123.687 120.500 0.015 0.000 2.185 22 R HA -0.419 4.037 4.340 0.194 0.000 0.247 22 R C 1.135 177.374 176.300 -0.102 0.000 1.159 22 R CA 3.312 59.453 56.100 0.068 0.000 0.988 22 R CB 0.053 30.427 30.300 0.123 0.000 0.871 22 R HN 0.319 8.610 8.270 0.035 0.000 0.458 23 E N -2.892 117.232 120.200 -0.127 0.000 2.132 23 E HA -0.087 4.141 4.350 -0.203 0.000 0.193 23 E C 1.150 177.604 176.600 -0.243 0.000 0.951 23 E CA 0.848 57.143 56.400 -0.175 0.000 0.843 23 E CB 0.071 29.717 29.700 -0.090 0.000 0.807 23 E HN -0.126 8.145 8.360 -0.079 0.042 0.467 24 K N -0.897 119.396 120.400 -0.179 0.000 2.596 24 K HA 0.077 4.292 4.320 -0.175 0.000 0.211 24 K C -0.423 176.066 176.600 -0.184 0.000 1.046 24 K CA -0.758 55.431 56.287 -0.163 0.000 1.202 24 K CB -0.108 32.335 32.500 -0.096 0.000 0.925 24 K HN -0.292 7.879 8.250 -0.131 0.000 0.486 25 T N -0.789 113.583 114.554 -0.303 0.000 2.813 25 T HA -0.056 4.219 4.350 -0.125 0.000 0.297 25 T C -0.348 174.224 174.700 -0.212 0.000 1.036 25 T CA -0.637 61.305 62.100 -0.264 0.000 1.044 25 T CB 0.630 69.231 68.868 -0.445 0.000 0.993 25 T HN -0.417 7.468 8.240 -0.417 0.105 0.535 26 S N 2.870 118.537 115.700 -0.055 0.000 2.437 26 S HA 0.357 4.808 4.470 -0.031 0.000 0.305 26 S C -2.094 172.584 174.600 0.130 0.000 1.109 26 S CA -1.750 56.458 58.200 0.013 0.000 1.099 26 S CB 0.925 64.149 63.200 0.039 0.000 1.004 26 S HN 0.016 8.328 8.310 0.003 0.000 0.475 27 P HA 0.033 4.877 4.420 0.452 -0.153 0.276 27 P C -1.155 176.372 177.300 0.378 0.000 1.235 27 P CA -0.655 62.660 63.100 0.359 0.000 0.772 27 P CB 0.317 32.238 31.700 0.368 0.000 0.871 28 L N -0.125 121.248 121.223 0.250 0.000 2.354 28 L HA 0.460 4.823 4.340 0.039 0.000 0.264 28 L C -1.327 175.362 176.870 -0.302 0.000 1.008 28 L CA -1.436 53.413 54.840 0.015 0.000 0.819 28 L CB 2.672 44.757 42.059 0.042 0.000 1.339 28 L HN 0.635 8.927 8.230 0.284 0.108 0.420 29 L N 0.772 121.666 121.223 -0.549 0.000 2.462 29 L HA 0.163 3.981 4.340 -0.869 0.000 0.272 29 L C -1.622 175.095 176.870 -0.255 0.000 1.166 29 L CA 0.471 54.954 54.840 -0.595 0.000 0.880 29 L CB 0.225 41.997 42.059 -0.478 0.000 1.142 29 L HN 0.113 8.095 8.230 -0.413 0.000 0.473 30 L N 4.875 125.994 121.223 -0.174 0.000 2.370 30 L HA 0.412 4.700 4.340 -0.087 0.000 0.266 30 L C -1.755 175.078 176.870 -0.062 0.000 1.002 30 L CA -1.810 52.995 54.840 -0.060 0.000 0.818 30 L CB 3.862 45.982 42.059 0.101 0.000 1.325 30 L HN -0.289 7.814 8.230 -0.211 0.000 0.418 31 R N 3.187 123.665 120.500 -0.038 0.000 2.229 31 R HA 0.379 4.758 4.340 -0.190 -0.152 0.332 31 R C -0.915 175.314 176.300 -0.118 0.000 0.989 31 R CA -1.051 54.978 56.100 -0.118 0.000 0.842 31 R CB 0.572 30.837 30.300 -0.059 0.000 1.119 31 R HN 0.497 8.761 8.270 -0.010 0.000 0.456 32 V N -1.985 117.764 119.914 -0.276 0.000 2.656 32 V HA 1.100 5.524 4.120 0.069 -0.263 0.307 32 V C -1.550 174.289 176.094 -0.425 0.000 1.051 32 V CA -3.280 58.923 62.300 -0.161 0.000 0.893 32 V CB 3.258 35.066 31.823 -0.025 0.000 0.999 32 V HN 0.136 8.133 8.190 -0.321 0.000 0.426 33 F N 4.540 124.373 119.950 -0.195 0.000 2.361 33 F HA 0.836 5.428 4.527 -0.323 -0.259 0.364 33 F C 0.338 175.932 175.800 -0.345 0.000 1.117 33 F CA -2.402 55.348 58.000 -0.417 0.000 1.071 33 F CB 0.999 39.494 39.000 -0.841 0.000 1.188 33 F HN 0.395 8.908 8.300 0.356 0.000 0.464 34 T N 1.860 116.414 114.554 0.001 0.000 2.779 34 T HA 0.890 5.664 4.350 0.165 -0.324 0.280 34 T C -0.331 174.628 174.700 0.433 0.000 0.987 34 T CA -1.873 60.361 62.100 0.224 0.000 0.966 34 T CB 1.893 70.998 68.868 0.394 0.000 0.933 34 T HN 0.036 8.246 8.240 -0.050 0.000 0.442 35 T N 2.916 117.743 114.554 0.456 0.000 2.943 35 T HA 0.209 4.861 4.350 0.504 0.000 0.284 35 T C -0.669 174.189 174.700 0.264 0.000 1.015 35 T CA -2.397 59.974 62.100 0.451 0.000 1.042 35 T CB 2.594 71.721 68.868 0.430 0.000 1.055 35 T HN -0.305 8.148 8.240 0.354 0.000 0.500 36 N N 1.924 120.741 118.700 0.195 0.000 2.295 36 N HA 0.078 4.830 4.740 0.020 0.000 0.221 36 N C -0.568 174.967 175.510 0.042 0.000 1.129 36 N CA 0.176 53.276 53.050 0.084 0.000 0.836 36 N CB 0.004 38.547 38.487 0.093 0.000 1.040 36 N HN 0.525 9.030 8.380 0.208 0.000 0.494 37 N N -2.850 115.879 118.700 0.049 0.000 2.082 37 N HA 0.140 4.878 4.740 -0.004 0.000 0.228 37 N C -1.364 174.131 175.510 -0.024 0.000 1.341 37 N CA -0.519 52.537 53.050 0.010 0.000 0.873 37 N CB 2.823 41.324 38.487 0.023 0.000 1.137 37 N HN -0.209 8.129 8.380 0.085 0.093 0.505 38 G N -0.552 108.250 108.800 0.003 0.000 2.359 38 G HA2 -0.463 3.560 3.960 0.035 0.000 0.298 38 G HA3 -0.463 3.478 3.960 -0.031 0.000 0.298 38 G C -1.191 173.646 174.900 -0.105 0.000 1.030 38 G CA 0.985 46.075 45.100 -0.016 0.000 1.149 38 G HN -0.146 8.144 8.290 0.047 0.028 0.512 39 R N -0.403 120.003 120.500 -0.157 0.000 2.561 39 R HA 0.199 4.198 4.340 -0.568 0.000 0.297 39 R C -0.563 175.515 176.300 -0.370 0.000 0.969 39 R CA -1.070 54.727 56.100 -0.504 0.000 0.879 39 R CB 2.855 32.593 30.300 -0.938 0.000 1.178 39 R HN -0.801 7.444 8.270 -0.042 0.000 0.445 40 H N 0.705 119.626 119.070 -0.249 0.000 2.538 40 H HA 0.143 4.706 4.556 0.012 0.000 0.286 40 H C 0.024 175.305 175.328 -0.079 0.000 1.035 40 H CA -0.801 55.192 56.048 -0.092 0.000 1.169 40 H CB -0.037 29.686 29.762 -0.065 0.000 1.417 40 H HN 0.394 7.964 8.280 -1.184 0.000 0.567 41 H N -0.027 118.972 119.070 -0.119 0.000 2.522 41 H HA -0.398 4.092 4.556 -0.110 0.000 0.289 41 H C -0.319 174.982 175.328 -0.045 0.000 1.070 41 H CA 2.358 58.342 56.048 -0.107 0.000 1.128 41 H CB 0.127 29.788 29.762 -0.169 0.000 1.440 41 H HN 0.205 7.901 8.280 -0.805 0.101 0.651 42 R N -6.983 113.571 120.500 0.089 0.000 2.944 42 R HA 0.068 4.429 4.340 0.036 0.000 0.270 42 R C 0.355 176.694 176.300 0.065 0.000 0.989 42 R CA -0.997 55.126 56.100 0.038 0.000 0.853 42 R CB 1.751 32.047 30.300 -0.008 0.000 1.430 42 R HN -0.597 7.712 8.270 0.065 0.000 0.450 43 M N -1.384 118.248 119.600 0.053 0.000 2.254 43 M HA -0.047 4.597 4.480 0.272 0.000 0.265 43 M C 1.594 177.940 176.300 0.077 0.000 1.066 43 M CA 0.111 55.476 55.300 0.108 0.000 1.123 43 M CB -1.340 31.267 32.600 0.013 0.000 1.388 43 M HN 0.483 8.779 8.290 0.010 0.000 0.425 44 D N -0.959 119.436 120.400 -0.009 0.000 2.239 44 D HA -0.266 4.370 4.640 -0.008 0.000 0.202 44 D C 1.729 177.967 176.300 -0.103 0.000 0.993 44 D CA 3.482 57.458 54.000 -0.040 0.000 0.874 44 D CB -0.343 40.422 40.800 -0.059 0.000 0.922 44 D HN 0.213 8.553 8.370 -0.015 0.021 0.464 45 E N -2.878 117.166 120.200 -0.260 0.000 2.152 45 E HA -0.147 4.010 4.350 -0.321 0.000 0.192 45 E C 0.295 176.642 176.600 -0.423 0.000 0.983 45 E CA 1.301 57.393 56.400 -0.512 0.000 0.818 45 E CB 1.295 30.425 29.700 -0.950 0.000 0.758 45 E HN -0.634 7.538 8.360 -0.247 0.040 0.467 46 F N -5.394 114.586 119.950 0.050 0.000 3.152 46 F HA 0.276 4.856 4.527 0.089 0.000 0.367 46 F C -1.584 174.281 175.800 0.108 0.000 1.272 46 F CA -3.463 54.599 58.000 0.103 0.000 1.172 46 F CB 0.269 39.377 39.000 0.181 0.000 1.552 46 F HN -0.287 7.917 8.300 0.089 0.149 0.616 47 S N 1.828 117.707 115.700 0.298 0.000 2.669 47 S HA 0.116 4.688 4.470 0.170 0.000 0.270 47 S C -0.320 174.432 174.600 0.253 0.000 1.225 47 S CA -0.414 57.910 58.200 0.207 0.000 0.991 47 S CB 1.596 64.865 63.200 0.115 0.000 0.987 47 S HN 0.215 8.664 8.310 0.232 0.000 0.552 48 R N 1.956 122.585 120.500 0.215 0.000 2.248 48 R HA -0.152 4.342 4.340 0.256 0.000 0.337 48 R C 0.488 176.850 176.300 0.104 0.000 1.085 48 R CA 0.859 57.082 56.100 0.205 0.000 0.934 48 R CB -0.510 29.902 30.300 0.186 0.000 1.034 48 R HN 0.646 9.005 8.270 0.148 0.000 0.465 49 G N 5.827 114.674 108.800 0.078 0.000 2.163 49 G HA2 -0.315 3.663 3.960 0.029 0.000 0.213 49 G HA3 -0.315 3.671 3.960 0.042 0.000 0.213 49 G C 0.006 174.934 174.900 0.047 0.000 0.991 49 G CA -0.091 45.037 45.100 0.046 0.000 0.653 49 G HN 0.495 8.834 8.290 0.081 0.000 0.518 50 N N 0.442 119.183 118.700 0.068 0.000 2.258 50 N HA 0.000 4.769 4.740 0.048 0.000 0.183 50 N C -0.345 175.195 175.510 0.050 0.000 1.029 50 N CA 1.625 54.712 53.050 0.062 0.000 0.857 50 N CB 1.014 39.552 38.487 0.086 0.000 1.008 50 N HN -0.223 8.170 8.380 0.094 0.043 0.433 51 V N -7.076 112.872 119.914 0.056 0.000 3.087 51 V HA 0.522 4.656 4.120 0.024 0.000 0.306 51 V C -1.718 174.382 176.094 0.011 0.000 1.187 51 V CA -3.133 59.188 62.300 0.035 0.000 0.999 51 V CB 2.149 34.000 31.823 0.046 0.000 1.049 51 V HN -0.610 7.625 8.190 0.076 0.000 0.431 52 P HA 0.148 4.534 4.420 -0.056 0.000 0.229 52 P C -0.550 176.697 177.300 -0.089 0.000 1.160 52 P CA 1.191 64.262 63.100 -0.048 0.000 0.777 52 P CB 0.436 32.112 31.700 -0.039 0.000 0.814 53 S N -4.018 111.646 115.700 -0.060 0.000 2.631 53 S HA 0.003 4.338 4.470 -0.225 0.000 0.217 53 S C 0.593 175.160 174.600 -0.054 0.000 0.958 53 S CA 0.727 58.864 58.200 -0.103 0.000 0.920 53 S CB 0.039 63.227 63.200 -0.020 0.000 0.776 53 S HN 0.053 8.299 8.310 -0.017 0.054 0.517 54 S N 1.392 117.086 115.700 -0.011 0.000 2.440 54 S HA 0.023 4.625 4.470 0.221 0.000 0.194 54 S C -0.776 173.741 174.600 -0.138 0.000 0.952 54 S CA 1.975 60.225 58.200 0.083 0.000 0.898 54 S CB 1.112 64.435 63.200 0.206 0.000 0.875 54 S HN -0.634 7.568 8.310 -0.030 0.090 0.581 55 E N 0.335 120.367 120.200 -0.280 0.000 2.231 55 E HA 0.632 4.641 4.350 -0.831 -0.159 0.277 55 E C -0.777 175.601 176.600 -0.371 0.000 0.999 55 E CA -1.046 54.988 56.400 -0.609 0.000 0.827 55 E CB 1.408 30.610 29.700 -0.831 0.000 1.101 55 E HN -0.512 7.752 8.360 -0.160 0.000 0.393 56 L N -0.711 120.302 121.223 -0.350 0.000 2.354 56 L HA 0.561 4.787 4.340 -0.190 0.000 0.264 56 L C -0.446 176.325 176.870 -0.165 0.000 1.008 56 L CA -1.571 53.139 54.840 -0.216 0.000 0.819 56 L CB 2.427 44.375 42.059 -0.185 0.000 1.339 56 L HN 0.636 8.502 8.230 -0.425 0.109 0.420 57 Q N 0.086 119.826 119.800 -0.099 0.000 2.256 57 Q HA 0.670 5.161 4.340 -0.103 -0.212 0.254 57 Q C -0.132 175.858 176.000 -0.015 0.000 0.916 57 Q CA -0.246 55.517 55.803 -0.068 0.000 0.932 57 Q CB 0.970 29.689 28.738 -0.031 0.000 1.207 57 Q HN 0.211 8.431 8.270 -0.084 0.000 0.426 58 I N -1.410 119.142 120.570 -0.029 0.000 2.500 58 I HA 0.360 4.588 4.170 0.096 0.000 0.286 58 I C -1.371 174.768 176.117 0.036 0.000 1.063 58 I CA -0.803 60.519 61.300 0.037 0.000 1.062 58 I CB 2.337 40.347 38.000 0.016 0.000 1.223 58 I HN 0.061 8.224 8.210 -0.080 0.000 0.435 59 Y N 7.823 128.167 120.300 0.073 0.000 2.568 59 Y HA 0.150 4.911 4.550 0.113 -0.144 0.338 59 Y C 0.159 176.178 175.900 0.198 0.000 1.245 59 Y CA 0.932 59.104 58.100 0.119 0.000 1.667 59 Y CB -0.987 37.536 38.460 0.105 0.000 1.568 59 Y HN 0.394 8.894 8.280 0.367 0.000 0.471 60 T N 2.976 117.669 114.554 0.232 0.000 2.889 60 T HA 0.391 4.932 4.350 0.318 0.000 0.278 60 T C -2.442 172.480 174.700 0.371 0.000 0.995 60 T CA -2.565 59.640 62.100 0.174 0.000 0.966 60 T CB 1.512 70.262 68.868 -0.198 0.000 1.237 60 T HN -0.026 8.262 8.240 0.130 0.030 0.591 61 W N -0.958 120.379 121.300 0.063 0.000 2.647 61 W HA 0.529 5.265 4.660 0.126 0.000 0.328 61 W C -0.622 175.958 176.519 0.100 0.000 1.018 61 W CA -2.517 54.881 57.345 0.089 0.000 1.245 61 W CB 1.251 30.741 29.460 0.049 0.000 1.356 61 W HN 0.211 7.951 8.180 -0.733 0.000 0.443 62 M N 0.108 119.912 119.600 0.340 0.000 2.201 62 M HA -0.464 4.419 4.480 0.672 0.000 0.251 62 M C 0.043 176.410 176.300 0.110 0.000 1.090 62 M CA 3.778 59.298 55.300 0.367 0.000 1.063 62 M CB -0.745 32.041 32.600 0.310 0.000 1.360 62 M HN 0.353 8.877 8.290 0.389 0.000 0.401 63 D N -0.911 119.593 120.400 0.174 0.000 2.538 63 D HA 0.115 4.800 4.640 0.074 0.000 0.234 63 D C -1.216 175.144 176.300 0.100 0.000 1.191 63 D CA 0.329 54.427 54.000 0.164 0.000 0.828 63 D CB -0.872 40.076 40.800 0.248 0.000 0.981 63 D HN -0.154 8.368 8.370 0.314 0.036 0.490 64 A N -0.394 122.187 122.820 -0.400 0.000 2.310 64 A HA 0.344 4.460 4.320 -0.340 0.000 0.299 64 A C -1.037 176.279 177.584 -0.448 0.000 1.147 64 A CA -0.888 50.689 52.037 -0.766 0.000 0.818 64 A CB 1.818 19.765 19.000 -1.754 0.000 1.096 64 A HN 0.096 7.810 8.150 -0.444 0.169 0.495 65 T N 2.092 116.477 114.554 -0.281 0.000 2.899 65 T HA 0.108 4.516 4.350 -0.223 -0.192 0.295 65 T C 1.650 176.136 174.700 -0.357 0.000 1.033 65 T CA -1.442 60.516 62.100 -0.236 0.000 1.084 65 T CB 0.609 69.413 68.868 -0.107 0.000 0.979 65 T HN 0.114 8.252 8.240 -0.169 0.000 0.532 66 L N 1.800 122.798 121.223 -0.376 0.000 2.197 66 L HA -0.448 3.394 4.340 -0.831 0.000 0.215 66 L C 2.076 178.718 176.870 -0.380 0.000 1.095 66 L CA 3.938 58.451 54.840 -0.545 0.000 0.764 66 L CB -1.121 40.676 42.059 -0.438 0.000 0.897 66 L HN 1.026 8.969 8.230 -0.299 0.108 0.436 67 K N -0.355 119.922 120.400 -0.205 0.000 2.002 67 K HA -0.335 4.080 4.320 -0.039 -0.118 0.209 67 K C 2.328 178.853 176.600 -0.126 0.000 1.048 67 K CA 3.416 59.645 56.287 -0.098 0.000 0.930 67 K CB -0.270 32.204 32.500 -0.043 0.000 0.714 67 K HN -0.598 7.505 8.250 -0.186 0.036 0.438 68 E N -1.136 118.955 120.200 -0.181 0.000 2.130 68 E HA -0.319 3.989 4.350 -0.070 0.000 0.196 68 E C 2.618 179.052 176.600 -0.278 0.000 0.998 68 E CA 2.816 59.088 56.400 -0.214 0.000 0.806 68 E CB -0.520 28.928 29.700 -0.420 0.000 0.738 68 E HN -0.555 7.692 8.360 -0.188 0.000 0.459 69 L N -3.379 117.629 121.223 -0.359 0.000 2.217 69 L HA -0.052 4.128 4.340 -0.267 0.000 0.211 69 L C 2.355 179.185 176.870 -0.066 0.000 1.107 69 L CA 2.286 56.967 54.840 -0.264 0.000 0.783 69 L CB -1.817 39.976 42.059 -0.443 0.000 0.919 69 L HN -0.464 7.402 8.230 -0.431 0.105 0.442 70 T N 1.644 116.157 114.554 -0.068 0.000 2.788 70 T HA -0.324 3.805 4.350 -0.368 0.000 0.268 70 T C 2.332 176.894 174.700 -0.229 0.000 1.044 70 T CA 4.719 66.713 62.100 -0.177 0.000 1.139 70 T CB -0.558 68.301 68.868 -0.015 0.000 0.867 70 T HN -0.036 7.978 8.240 -0.116 0.156 0.454 71 S N 1.676 117.312 115.700 -0.107 0.000 2.388 71 S HA -0.097 4.339 4.470 -0.056 0.000 0.223 71 S C 1.727 176.300 174.600 -0.046 0.000 1.034 71 S CA 2.435 60.602 58.200 -0.056 0.000 0.963 71 S CB -0.425 62.773 63.200 -0.003 0.000 0.827 71 S HN -0.651 7.492 8.310 -0.091 0.112 0.481 72 L N 2.023 123.216 121.223 -0.051 0.000 1.990 72 L HA -0.411 3.942 4.340 0.022 0.000 0.213 72 L C 2.300 179.158 176.870 -0.020 0.000 1.072 72 L CA 3.939 58.767 54.840 -0.020 0.000 0.755 72 L CB -0.021 42.007 42.059 -0.051 0.000 0.889 72 L HN -0.118 8.065 8.230 -0.079 0.000 0.432 73 V N -2.697 117.181 119.914 -0.060 0.000 2.283 73 V HA -0.550 3.567 4.120 -0.005 0.000 0.243 73 V C 1.357 177.439 176.094 -0.020 0.000 1.039 73 V CA 4.511 66.783 62.300 -0.046 0.000 1.016 73 V CB -0.189 31.568 31.823 -0.110 0.000 0.650 73 V HN -0.339 7.798 8.190 -0.088 0.000 0.449 74 K N -0.588 119.742 120.400 -0.118 0.000 2.160 74 K HA -0.370 4.042 4.320 -0.035 -0.113 0.206 74 K C 2.271 178.886 176.600 0.025 0.000 1.047 74 K CA 2.998 59.249 56.287 -0.061 0.000 0.930 74 K CB -0.441 31.996 32.500 -0.106 0.000 0.720 74 K HN -0.738 7.380 8.250 -0.220 0.000 0.450 75 E N -2.081 118.130 120.200 0.019 0.000 2.152 75 E HA -0.169 4.206 4.350 0.042 0.000 0.192 75 E C 1.536 178.171 176.600 0.058 0.000 0.983 75 E CA 2.298 58.722 56.400 0.040 0.000 0.818 75 E CB 0.137 29.859 29.700 0.036 0.000 0.758 75 E HN 0.048 8.280 8.360 -0.006 0.124 0.467 76 V N -2.019 117.932 119.914 0.062 0.000 3.649 76 V HA -0.089 4.057 4.120 0.044 0.000 0.275 76 V C -1.012 175.144 176.094 0.103 0.000 1.281 76 V CA 0.017 62.349 62.300 0.055 0.000 1.143 76 V CB 0.804 32.638 31.823 0.018 0.000 0.892 76 V HN -0.678 7.434 8.190 0.051 0.108 0.441 77 Y N 0.619 120.913 120.300 -0.011 0.000 2.359 77 Y HA 0.351 4.905 4.550 0.007 0.000 0.336 77 Y C -2.405 173.505 175.900 0.016 0.000 1.098 77 Y CA -3.873 54.228 58.100 0.001 0.000 1.272 77 Y CB 2.146 40.601 38.460 -0.007 0.000 1.112 77 Y HN -0.612 7.568 8.280 0.176 0.205 0.481 78 P HA -0.105 4.365 4.420 0.083 0.000 0.218 78 P C 0.160 177.467 177.300 0.012 0.000 1.146 78 P CA 1.758 64.927 63.100 0.114 0.000 0.813 78 P CB 0.534 32.304 31.700 0.116 0.000 0.778 79 E N -3.786 116.347 120.200 -0.112 0.000 2.333 79 E HA -0.257 4.016 4.350 -0.130 0.000 0.198 79 E C 1.035 177.482 176.600 -0.255 0.000 1.007 79 E CA 2.365 58.587 56.400 -0.296 0.000 0.845 79 E CB -0.971 28.329 29.700 -0.666 0.000 0.766 79 E HN 0.384 8.727 8.360 0.028 0.034 0.507 80 A N -2.146 120.552 122.820 -0.203 0.000 2.014 80 A HA -0.069 4.297 4.320 0.076 0.000 0.210 80 A C 1.606 179.253 177.584 0.105 0.000 1.188 80 A CA 1.763 53.812 52.037 0.020 0.000 0.731 80 A CB 0.113 19.119 19.000 0.011 0.000 0.858 80 A HN 0.205 8.055 8.150 -0.214 0.172 0.464 81 R N -1.765 118.763 120.500 0.048 0.000 2.185 81 R HA -0.355 4.027 4.340 0.070 0.000 0.247 81 R C 0.376 176.711 176.300 0.058 0.000 1.159 81 R CA 2.496 58.631 56.100 0.058 0.000 0.988 81 R CB -0.184 30.142 30.300 0.043 0.000 0.871 81 R HN -0.733 7.453 8.270 0.019 0.096 0.458 82 K N -1.138 119.285 120.400 0.038 0.000 2.485 82 K HA -0.143 4.189 4.320 0.020 0.000 0.277 82 K C -0.908 175.710 176.600 0.029 0.000 0.990 82 K CA -0.005 56.295 56.287 0.022 0.000 0.994 82 K CB 0.568 33.068 32.500 -0.001 0.000 0.906 82 K HN -0.531 7.693 8.250 0.023 0.040 0.488 83 K N -0.619 119.791 120.400 0.016 0.000 2.350 83 K HA -0.190 4.303 4.320 0.024 -0.158 0.279 83 K C 1.169 177.757 176.600 -0.020 0.000 1.027 83 K CA 0.459 56.752 56.287 0.009 0.000 0.969 83 K CB -0.304 32.201 32.500 0.008 0.000 0.954 83 K HN -0.096 8.162 8.250 0.013 0.000 0.474 84 G N 3.011 111.785 108.800 -0.044 0.000 2.141 84 G HA2 -0.444 3.469 3.960 -0.079 0.000 0.242 84 G HA3 -0.444 3.485 3.960 -0.052 0.000 0.242 84 G C -0.412 174.405 174.900 -0.139 0.000 0.982 84 G CA -0.194 44.860 45.100 -0.076 0.000 0.662 84 G HN 0.378 8.648 8.290 -0.033 0.000 0.527 85 T N 3.561 117.999 114.554 -0.194 0.000 2.799 85 T HA -0.203 4.189 4.350 -0.196 -0.160 0.296 85 T C -1.396 172.829 174.700 -0.791 0.000 0.947 85 T CA 1.965 63.873 62.100 -0.320 0.000 1.141 85 T CB 0.422 69.217 68.868 -0.121 0.000 0.891 85 T HN -0.804 7.315 8.240 -0.122 0.048 0.533 86 H N 9.684 128.394 119.070 -0.600 0.000 2.690 86 H HA 0.389 4.622 4.556 -0.753 -0.129 0.289 86 H C -1.528 173.487 175.328 -0.521 0.000 1.089 86 H CA -1.656 54.034 56.048 -0.596 0.000 1.299 86 H CB 0.623 30.216 29.762 -0.281 0.000 1.405 86 H HN 0.407 8.567 8.280 -0.200 0.000 0.463 87 F N 5.815 125.690 119.950 -0.124 0.000 2.458 87 F HA 0.785 5.465 4.527 -0.106 -0.217 0.336 87 F C -1.369 174.251 175.800 -0.300 0.000 1.114 87 F CA -3.580 54.292 58.000 -0.213 0.000 0.987 87 F CB 1.213 39.991 39.000 -0.370 0.000 1.130 87 F HN -0.080 7.326 8.300 -1.490 0.000 0.458 88 N N 1.500 120.184 118.700 -0.028 0.000 2.444 88 N HA 0.255 5.043 4.740 0.081 0.000 0.262 88 N C -1.121 174.324 175.510 -0.108 0.000 0.974 88 N CA -0.589 52.466 53.050 0.007 0.000 0.933 88 N CB 1.549 40.117 38.487 0.135 0.000 1.137 88 N HN 0.128 8.462 8.380 0.021 0.059 0.498 89 F N 3.646 123.652 119.950 0.094 0.000 2.438 89 F HA 0.057 4.623 4.527 0.065 0.000 0.356 89 F C -1.418 174.411 175.800 0.048 0.000 1.099 89 F CA 0.599 58.632 58.000 0.054 0.000 1.185 89 F CB 0.129 39.129 39.000 -0.000 0.000 1.115 89 F HN 0.820 9.262 8.300 0.402 0.100 0.526 90 A N 3.091 126.027 122.820 0.194 0.000 2.530 90 A HA 0.707 5.153 4.320 0.114 -0.058 0.288 90 A C -1.842 175.811 177.584 0.114 0.000 1.172 90 A CA -1.891 50.217 52.037 0.119 0.000 0.733 90 A CB 4.036 23.076 19.000 0.065 0.000 1.320 90 A HN 0.038 8.298 8.150 0.183 0.000 0.419 91 I N -0.053 120.552 120.570 0.059 0.000 2.437 91 I HA 0.655 5.089 4.170 0.115 -0.195 0.279 91 I C -1.131 174.944 176.117 -0.070 0.000 1.028 91 I CA -0.599 60.733 61.300 0.054 0.000 1.142 91 I CB 1.268 39.310 38.000 0.070 0.000 1.266 91 I HN 0.739 8.859 8.210 0.028 0.107 0.461 92 V N 3.686 123.539 119.914 -0.102 0.000 2.876 92 V HA 0.449 4.212 4.120 -0.594 0.000 0.312 92 V C -2.159 173.756 176.094 -0.299 0.000 1.085 92 V CA -2.775 59.313 62.300 -0.354 0.000 0.945 92 V CB 3.785 35.421 31.823 -0.312 0.000 1.017 92 V HN -0.281 7.911 8.190 0.002 0.000 0.428 93 F N 0.373 120.244 119.950 -0.132 0.000 2.538 93 F HA 0.407 4.594 4.527 -0.566 0.000 0.325 93 F C -0.722 174.858 175.800 -0.368 0.000 1.066 93 F CA -2.577 55.211 58.000 -0.354 0.000 0.946 93 F CB 2.057 40.908 39.000 -0.248 0.000 1.199 93 F HN -0.370 7.117 8.300 -1.355 0.000 0.473 94 T N -2.389 112.057 114.554 -0.180 0.000 2.754 94 T HA -0.054 4.234 4.350 -0.104 0.000 0.286 94 T C -0.357 174.339 174.700 -0.007 0.000 0.997 94 T CA -1.589 60.448 62.100 -0.104 0.000 0.982 94 T CB 1.259 70.064 68.868 -0.104 0.000 1.027 94 T HN -0.013 7.987 8.240 -0.400 0.000 0.529 95 D N 0.980 121.382 120.400 0.002 0.000 2.536 95 D HA -0.222 4.433 4.640 0.026 0.000 0.260 95 D C -1.569 174.705 176.300 -0.043 0.000 1.270 95 D CA 1.439 55.440 54.000 0.001 0.000 0.934 95 D CB -0.505 40.297 40.800 0.004 0.000 1.129 95 D HN 0.175 8.546 8.370 0.002 0.000 0.533 96 V N 4.407 124.272 119.914 -0.082 0.000 3.247 96 V HA 0.114 4.184 4.120 -0.083 0.000 0.310 96 V C -0.513 175.507 176.094 -0.124 0.000 1.409 96 V CA -1.383 60.843 62.300 -0.123 0.000 1.013 96 V CB 1.830 33.532 31.823 -0.201 0.000 1.118 96 V HN -0.390 7.758 8.190 -0.070 0.000 0.480 97 K N 1.573 121.891 120.400 -0.136 0.000 2.627 97 K HA 0.056 4.331 4.320 -0.076 0.000 0.212 97 K C -0.902 175.610 176.600 -0.146 0.000 1.041 97 K CA -0.247 55.976 56.287 -0.107 0.000 1.205 97 K CB -0.547 31.908 32.500 -0.075 0.000 0.936 97 K HN 0.236 8.401 8.250 -0.141 0.000 0.489 98 R N 0.100 120.449 120.500 -0.252 0.000 2.607 98 R HA 0.345 4.555 4.340 -0.215 0.000 0.261 98 R C -1.188 175.047 176.300 -0.108 0.000 1.051 98 R CA -1.726 54.185 56.100 -0.314 0.000 1.110 98 R CB -0.172 29.577 30.300 -0.918 0.000 1.158 98 R HN -0.595 7.389 8.270 -0.285 0.115 0.543 99 P HA -0.105 4.376 4.420 0.100 0.000 0.212 99 P C -0.588 176.858 177.300 0.244 0.000 1.180 99 P CA 0.958 64.144 63.100 0.143 0.000 0.906 99 P CB 0.622 32.433 31.700 0.185 0.000 0.782 100 G N -6.698 102.349 108.800 0.412 0.000 2.188 100 G HA2 -0.220 4.090 3.960 0.584 0.000 0.112 100 G HA3 -0.220 3.879 3.960 0.232 0.000 0.112 100 G C -0.715 174.271 174.900 0.144 0.000 1.048 100 G CA -0.300 45.016 45.100 0.360 0.000 0.720 100 G HN -0.047 8.550 8.290 0.512 0.000 0.487 101 Y N -1.843 118.552 120.300 0.158 0.000 2.610 101 Y HA 0.125 4.690 4.550 0.024 0.000 0.254 101 Y C 0.258 176.169 175.900 0.019 0.000 1.110 101 Y CA -0.004 58.131 58.100 0.059 0.000 1.238 101 Y CB 1.179 39.677 38.460 0.063 0.000 1.322 101 Y HN -0.333 8.226 8.280 0.466 0.000 0.547 102 R N 0.167 120.742 120.500 0.125 0.000 2.313 102 R HA 0.010 4.409 4.340 0.099 0.000 0.199 102 R C -0.528 175.673 176.300 -0.165 0.000 0.958 102 R CA 0.243 56.367 56.100 0.039 0.000 1.047 102 R CB 0.220 30.647 30.300 0.212 0.000 0.955 102 R HN -0.073 8.322 8.270 0.209 0.000 0.481 103 V N 0.704 120.457 119.914 -0.268 0.000 2.387 103 V HA 0.219 4.474 4.120 -0.298 -0.314 0.260 103 V C -0.699 175.315 176.094 -0.133 0.000 1.054 103 V CA -0.033 62.108 62.300 -0.264 0.000 0.967 103 V CB -0.293 31.352 31.823 -0.295 0.000 1.036 103 V HN -0.517 7.438 8.190 -0.240 0.091 0.481 104 K N 7.862 128.209 120.400 -0.089 0.000 2.556 104 K HA 0.211 4.469 4.320 -0.103 0.000 0.274 104 K C -2.242 174.342 176.600 -0.027 0.000 0.966 104 K CA -1.319 54.929 56.287 -0.065 0.000 0.865 104 K CB 4.118 36.597 32.500 -0.035 0.000 1.444 104 K HN -0.291 7.908 8.250 -0.085 0.000 0.433 105 E N 2.598 122.779 120.200 -0.031 0.000 2.242 105 E HA 0.139 4.626 4.350 0.061 -0.102 0.275 105 E C -0.282 176.343 176.600 0.043 0.000 1.002 105 E CA -0.131 56.285 56.400 0.027 0.000 0.841 105 E CB 0.992 30.707 29.700 0.025 0.000 1.109 105 E HN 0.131 8.446 8.360 -0.075 0.000 0.394 106 I N 0.384 121.003 120.570 0.081 0.000 4.139 106 I HA 0.301 4.495 4.170 0.041 0.000 0.320 106 I C -1.275 174.884 176.117 0.069 0.000 1.290 106 I CA -1.255 60.081 61.300 0.060 0.000 1.253 106 I CB 1.067 39.096 38.000 0.048 0.000 1.122 106 I HN 0.676 8.960 8.210 0.122 0.000 0.421 107 G N -1.448 107.432 108.800 0.134 0.000 2.404 107 G HA2 0.130 4.184 3.960 0.118 0.000 0.298 107 G HA3 0.130 4.232 3.960 0.090 -0.088 0.298 107 G C -2.563 172.539 174.900 0.338 0.000 1.577 107 G CA 0.190 45.382 45.100 0.154 0.000 0.847 107 G HN -0.623 7.776 8.290 0.182 0.000 0.598 108 S N -0.238 115.628 115.700 0.277 0.000 2.526 108 S HA 0.813 5.649 4.470 0.495 -0.068 0.293 108 S C -0.734 173.995 174.600 0.216 0.000 1.092 108 S CA -1.438 56.940 58.200 0.297 0.000 0.980 108 S CB 3.369 66.665 63.200 0.161 0.000 1.048 108 S HN -0.007 8.408 8.310 0.175 0.000 0.483 109 T N -2.424 112.374 114.554 0.406 0.000 2.819 109 T HA 0.368 4.800 4.350 0.136 0.000 0.271 109 T C -0.799 173.906 174.700 0.008 0.000 0.986 109 T CA -1.771 60.525 62.100 0.327 0.000 0.989 109 T CB 2.378 71.596 68.868 0.582 0.000 1.396 109 T HN 0.484 9.074 8.240 0.584 0.000 0.597 110 M N -3.348 116.330 119.600 0.130 0.000 2.618 110 M HA 0.661 4.684 4.480 -1.153 -0.235 0.281 110 M C -0.220 176.209 176.300 0.215 0.000 1.267 110 M CA -1.910 53.216 55.300 -0.291 0.000 0.845 110 M CB 5.047 37.502 32.600 -0.241 0.000 1.732 110 M HN 0.105 8.570 8.290 0.291 0.000 0.461 111 S N 1.685 117.450 115.700 0.109 0.000 4.087 111 S HA 0.018 4.758 4.470 0.450 0.000 0.213 111 S C -0.166 174.503 174.600 0.115 0.000 1.415 111 S CA 0.361 58.737 58.200 0.295 0.000 0.893 111 S CB -0.718 62.634 63.200 0.254 0.000 1.529 111 S HN 0.341 8.501 8.310 -0.250 0.000 0.457 112 G N 1.432 110.295 108.800 0.104 0.000 2.141 112 G HA2 -0.311 3.684 3.960 0.058 0.000 0.164 112 G HA3 -0.311 3.676 3.960 0.045 0.000 0.164 112 G C -1.151 173.768 174.900 0.031 0.000 1.009 112 G CA -0.340 44.793 45.100 0.056 0.000 0.677 112 G HN -0.083 8.252 8.290 0.145 0.043 0.508 113 R N 0.227 120.744 120.500 0.027 0.000 2.500 113 R HA 0.098 4.442 4.340 0.006 0.000 0.299 113 R C -1.105 175.202 176.300 0.011 0.000 1.038 113 R CA -0.904 55.199 56.100 0.004 0.000 0.903 113 R CB 1.854 32.138 30.300 -0.028 0.000 1.177 113 R HN -0.541 7.759 8.270 0.051 0.000 0.455 114 K N 5.833 126.241 120.400 0.013 0.000 2.361 114 K HA -0.182 4.150 4.320 0.021 0.000 0.283 114 K C 0.322 176.925 176.600 0.006 0.000 1.078 114 K CA 0.478 56.773 56.287 0.013 0.000 1.041 114 K CB -0.190 32.317 32.500 0.011 0.000 0.932 114 K HN 0.361 8.619 8.250 0.012 0.000 0.462 115 G N 3.276 112.081 108.800 0.007 0.000 2.532 115 G HA2 0.295 4.254 3.960 -0.001 0.000 0.291 115 G HA3 0.295 4.256 3.960 0.001 0.000 0.291 115 G C -0.051 174.852 174.900 0.004 0.000 1.349 115 G CA -1.064 44.037 45.100 0.002 0.000 1.038 115 G HN -0.353 8.220 8.290 0.017 -0.273 0.518 116 T N -0.088 114.470 114.554 0.007 0.000 2.976 116 T HA -0.060 4.290 4.350 0.001 0.000 0.257 116 T C 1.325 176.022 174.700 -0.004 0.000 1.051 116 T CA 3.277 65.380 62.100 0.004 0.000 1.141 116 T CB 0.221 69.095 68.868 0.009 0.000 0.881 116 T HN 0.356 8.603 8.240 0.012 0.000 0.461 117 D N 1.225 121.624 120.400 -0.001 0.000 2.277 117 D HA -0.056 4.567 4.640 -0.028 0.000 0.208 117 D C 1.583 177.847 176.300 -0.060 0.000 0.962 117 D CA 2.864 56.850 54.000 -0.023 0.000 0.865 117 D CB -0.303 40.497 40.800 0.000 0.000 0.939 117 D HN 0.210 8.588 8.370 0.012 0.000 0.510 118 D N -0.867 119.511 120.400 -0.037 0.000 2.133 118 D HA -0.327 4.262 4.640 -0.085 0.000 0.192 118 D C 1.314 177.570 176.300 -0.074 0.000 1.001 118 D CA 3.618 57.585 54.000 -0.054 0.000 0.844 118 D CB -0.171 40.623 40.800 -0.009 0.000 0.944 118 D HN 0.341 8.674 8.370 -0.009 0.032 0.447 119 S N -2.306 113.366 115.700 -0.047 0.000 2.515 119 S HA -0.151 4.297 4.470 -0.037 0.000 0.231 119 S C 0.281 174.847 174.600 -0.057 0.000 0.987 119 S CA 1.110 59.285 58.200 -0.041 0.000 0.936 119 S CB 0.216 63.403 63.200 -0.021 0.000 0.766 119 S HN -0.149 8.139 8.310 -0.033 0.002 0.528 120 M N 1.776 121.329 119.600 -0.079 0.000 2.241 120 M HA 0.032 4.475 4.480 -0.063 0.000 0.335 120 M C -1.322 174.896 176.300 -0.137 0.000 1.122 120 M CA 1.168 56.414 55.300 -0.090 0.000 1.164 120 M CB 1.746 34.292 32.600 -0.089 0.000 1.459 120 M HN -0.059 7.962 8.290 -0.081 0.220 0.461 121 T N 0.159 114.642 114.554 -0.117 0.000 2.925 121 T HA 0.406 4.796 4.350 -0.201 -0.161 0.285 121 T C 1.282 175.875 174.700 -0.179 0.000 1.021 121 T CA -1.610 60.401 62.100 -0.148 0.000 1.042 121 T CB 1.341 70.165 68.868 -0.073 0.000 1.037 121 T HN 0.046 8.236 8.240 -0.082 0.000 0.481 122 L N 2.313 123.374 121.223 -0.271 0.000 2.017 122 L HA -0.442 3.715 4.340 -0.306 0.000 0.208 122 L C 1.902 178.748 176.870 -0.039 0.000 1.073 122 L CA 3.862 58.531 54.840 -0.285 0.000 0.745 122 L CB -0.361 41.308 42.059 -0.651 0.000 0.894 122 L HN 0.887 8.814 8.230 -0.329 0.105 0.432 123 Q N -2.039 117.768 119.800 0.011 0.000 2.242 123 Q HA -0.391 4.023 4.340 0.124 0.000 0.211 123 Q C 2.816 178.841 176.000 0.041 0.000 0.992 123 Q CA 2.579 58.423 55.803 0.067 0.000 0.889 123 Q CB -1.220 27.550 28.738 0.054 0.000 0.913 123 Q HN 0.236 8.487 8.270 -0.031 0.000 0.422 124 S N -0.986 114.718 115.700 0.007 0.000 2.436 124 S HA -0.166 4.312 4.470 0.013 0.000 0.228 124 S C 0.718 175.327 174.600 0.014 0.000 1.014 124 S CA 2.032 60.235 58.200 0.005 0.000 0.950 124 S CB -0.020 63.171 63.200 -0.014 0.000 0.784 124 S HN -0.547 7.607 8.310 -0.020 0.143 0.504 125 Q N -2.486 117.325 119.800 0.018 0.000 2.322 125 Q HA 0.053 4.410 4.340 0.029 0.000 0.203 125 Q C -0.623 175.423 176.000 0.078 0.000 0.923 125 Q CA -1.317 54.510 55.803 0.039 0.000 0.949 125 Q CB -0.763 27.990 28.738 0.025 0.000 1.039 125 Q HN -0.048 8.065 8.270 0.004 0.159 0.496 126 K N -6.049 114.396 120.400 0.076 0.000 3.192 126 K HA -0.493 3.858 4.320 0.051 0.000 0.278 126 K C -1.634 175.018 176.600 0.087 0.000 1.164 126 K CA 0.806 57.133 56.287 0.066 0.000 0.816 126 K CB -2.902 29.626 32.500 0.047 0.000 1.256 126 K HN -0.642 7.543 8.250 0.062 0.102 0.497 127 F N 0.639 120.567 119.950 -0.038 0.000 2.424 127 F HA 0.061 4.714 4.527 -0.047 -0.154 0.356 127 F C -1.576 174.192 175.800 -0.053 0.000 1.110 127 F CA -0.548 57.422 58.000 -0.051 0.000 1.161 127 F CB 1.560 40.519 39.000 -0.069 0.000 1.115 127 F HN -0.862 7.558 8.300 0.238 0.022 0.507 128 Q N 4.247 123.677 119.800 -0.617 0.000 2.882 128 Q HA 0.307 4.487 4.340 -0.267 0.000 0.315 128 Q C -0.818 174.804 176.000 -0.631 0.000 1.004 128 Q CA -2.295 53.236 55.803 -0.452 0.000 0.777 128 Q CB 4.835 33.444 28.738 -0.214 0.000 1.506 128 Q HN 0.057 7.908 8.270 -0.697 0.000 0.489 129 I N -0.378 119.990 120.570 -0.337 0.000 2.598 129 I HA -0.274 3.711 4.170 -0.308 0.000 0.284 129 I C 1.363 177.304 176.117 -0.293 0.000 1.140 129 I CA 2.381 63.515 61.300 -0.277 0.000 1.420 129 I CB -0.545 37.372 38.000 -0.140 0.000 1.387 129 I HN 0.441 8.521 8.210 -0.216 0.000 0.553 130 G N 6.547 115.168 108.800 -0.298 0.000 2.225 130 G HA2 -0.419 3.425 3.960 -0.192 0.000 0.254 130 G HA3 -0.419 3.395 3.960 -0.242 0.000 0.254 130 G C -0.375 174.213 174.900 -0.521 0.000 0.988 130 G CA -0.327 44.600 45.100 -0.288 0.000 0.625 130 G HN 0.364 8.483 8.290 -0.284 0.000 0.527 131 D N 0.294 120.348 120.400 -0.576 0.000 2.390 131 D HA -0.163 4.005 4.640 -0.787 0.000 0.236 131 D C -1.280 174.727 176.300 -0.488 0.000 1.189 131 D CA 1.177 54.791 54.000 -0.644 0.000 0.887 131 D CB 0.943 41.405 40.800 -0.562 0.000 1.198 131 D HN -0.688 7.253 8.370 -0.561 0.092 0.444 132 Y N -1.280 119.060 120.300 0.066 0.000 2.402 132 Y HA 0.154 4.847 4.550 0.238 0.000 0.332 132 Y C -0.868 175.140 175.900 0.179 0.000 0.960 132 Y CA -1.237 56.970 58.100 0.178 0.000 1.228 132 Y CB 0.697 39.265 38.460 0.181 0.000 1.120 132 Y HN 0.076 8.174 8.280 -0.304 0.000 0.491 133 L N 3.399 124.851 121.223 0.381 0.000 2.296 133 L HA 0.600 5.290 4.340 0.258 -0.195 0.286 133 L C -1.465 175.598 176.870 0.322 0.000 1.023 133 L CA -1.355 53.675 54.840 0.317 0.000 0.812 133 L CB 2.458 44.724 42.059 0.345 0.000 1.223 133 L HN -0.137 8.335 8.230 0.402 0.000 0.421 134 D N 4.854 125.363 120.400 0.183 0.000 2.460 134 D HA 0.302 5.149 4.640 0.172 -0.104 0.232 134 D C -1.034 175.307 176.300 0.069 0.000 1.079 134 D CA -1.043 53.013 54.000 0.092 0.000 0.864 134 D CB 1.776 42.538 40.800 -0.063 0.000 1.048 134 D HN 0.534 8.853 8.370 0.149 0.140 0.523 135 I N 4.606 125.200 120.570 0.039 0.000 2.428 135 I HA 0.180 4.541 4.170 -0.101 -0.252 0.289 135 I C -1.236 174.900 176.117 0.032 0.000 1.019 135 I CA -0.604 60.665 61.300 -0.053 0.000 1.351 135 I CB 2.037 39.933 38.000 -0.173 0.000 1.412 135 I HN -0.002 8.242 8.210 0.057 0.000 0.513 136 A N 7.598 130.436 122.820 0.029 0.000 2.412 136 A HA 0.438 4.848 4.320 0.150 0.000 0.334 136 A C -1.266 176.370 177.584 0.087 0.000 1.419 136 A CA -1.383 50.710 52.037 0.093 0.000 0.930 136 A CB 0.246 19.297 19.000 0.087 0.000 1.149 136 A HN 0.690 8.762 8.150 -0.039 0.055 0.515 137 I N 6.502 127.136 120.570 0.106 0.000 2.416 137 I HA -0.051 4.314 4.170 0.145 -0.109 0.288 137 I C -0.917 175.213 176.117 0.022 0.000 1.051 137 I CA -0.083 61.272 61.300 0.091 0.000 1.375 137 I CB 0.582 38.606 38.000 0.041 0.000 1.407 137 I HN -0.242 8.050 8.210 0.137 0.000 0.516 138 T N 8.912 123.457 114.554 -0.016 0.000 2.864 138 T HA 0.490 4.819 4.350 -0.035 0.000 0.310 138 T C -2.094 172.568 174.700 -0.063 0.000 1.040 138 T CA -2.469 59.605 62.100 -0.043 0.000 0.977 138 T CB 0.237 69.068 68.868 -0.063 0.000 0.976 138 T HN 0.558 8.662 8.240 -0.035 0.115 0.459 139 P HA 0.116 4.499 4.420 -0.061 0.000 0.268 139 P C -0.630 176.639 177.300 -0.051 0.000 1.208 139 P CA -1.107 61.961 63.100 -0.054 0.000 0.777 139 P CB -0.166 31.509 31.700 -0.042 0.000 0.875 140 P HA -0.041 4.352 4.420 -0.045 0.000 0.237 140 P C -1.060 176.221 177.300 -0.032 0.000 1.178 140 P CA 1.326 64.402 63.100 -0.040 0.000 0.766 140 P CB 0.618 32.296 31.700 -0.036 0.000 0.876 141 N N -3.682 115.000 118.700 -0.029 0.000 2.376 141 N HA -0.145 4.583 4.740 -0.020 0.000 0.177 141 N C 0.735 176.230 175.510 -0.025 0.000 1.024 141 N CA 1.269 54.305 53.050 -0.023 0.000 0.893 141 N CB -0.321 38.155 38.487 -0.018 0.000 0.980 141 N HN 0.052 8.337 8.380 -0.031 0.077 0.439 142 R N -0.316 120.165 120.500 -0.032 0.000 2.629 142 R HA 0.164 4.486 4.340 -0.031 0.000 0.386 142 R C -1.927 174.344 176.300 -0.048 0.000 1.071 142 R CA -1.026 55.053 56.100 -0.035 0.000 1.104 142 R CB 0.215 30.496 30.300 -0.032 0.000 1.370 142 R HN -0.730 7.493 8.270 -0.035 0.026 0.574 143 A N 0.535 123.326 122.820 -0.050 0.000 2.582 143 A HA 0.466 4.736 4.320 -0.083 0.000 0.336 143 A C -1.593 175.959 177.584 -0.052 0.000 1.445 143 A CA -3.350 48.649 52.037 -0.063 0.000 0.997 143 A CB 0.398 19.362 19.000 -0.060 0.000 1.148 143 A HN -0.671 7.292 8.150 -0.042 0.162 0.514 144 P HA -0.014 4.386 4.420 -0.033 0.000 0.218 144 P C -1.250 176.027 177.300 -0.038 0.000 1.149 144 P CA 1.307 64.382 63.100 -0.042 0.000 0.817 144 P CB -0.943 30.732 31.700 -0.042 0.000 0.785 145 P HA 0.041 4.445 4.420 -0.027 0.000 0.213 145 P C -1.486 175.804 177.300 -0.016 0.000 1.170 145 P CA 0.730 63.810 63.100 -0.032 0.000 0.893 145 P CB -1.977 29.697 31.700 -0.043 0.000 0.784 146 P HA -0.017 4.401 4.420 -0.003 0.000 0.272 146 P C -0.762 176.531 177.300 -0.012 0.000 1.239 146 P CA -0.216 62.878 63.100 -0.010 0.000 0.807 146 P CB 0.177 31.867 31.700 -0.016 0.000 0.951 147 S N -0.529 115.165 115.700 -0.010 0.000 2.549 147 S HA -0.133 4.332 4.470 -0.009 0.000 0.279 147 S C 0.813 175.406 174.600 -0.011 0.000 1.321 147 S CA 1.112 59.307 58.200 -0.009 0.000 1.054 147 S CB 0.741 63.936 63.200 -0.007 0.000 0.899 147 S HN -0.027 8.277 8.310 -0.010 0.000 0.497 148 G N 5.394 114.187 108.800 -0.011 0.000 4.371 148 G HA2 0.022 3.976 3.960 -0.010 0.000 0.160 148 G HA3 0.022 3.974 3.960 -0.013 0.000 0.160 148 G C -1.239 173.655 174.900 -0.010 0.000 1.271 148 G CA 0.181 45.275 45.100 -0.011 0.000 0.982 148 G HN 0.508 8.792 8.290 -0.010 0.000 0.318 149 R N 0.000 120.493 120.500 -0.011 0.000 2.786 149 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 149 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 149 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 149 R HN 0.000 8.262 8.270 -0.013 0.000 0.535