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 2k54_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSEIELPVQ KQLEAYNARD IDAFMAWWAD DCQYYAFPAT LLAGNAAEIR DATA SEQUENCE VRHIERFKEP DLYGELLTRV IVGNVVIDHE TVTRNFPEGK GEVDVACIYE DATA SEQUENCE VENGRIAKAW FKIGEPRIVS QKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 2.585 121.278 118.700 -0.012 0.000 2.546 2 N HA 0.485 5.364 4.740 -0.010 -0.145 0.286 2 N C -0.302 175.190 175.510 -0.030 0.000 1.259 2 N CA -0.264 52.777 53.050 -0.015 0.000 0.939 2 N CB 0.447 38.927 38.487 -0.012 0.000 1.243 2 N HN 0.453 8.825 8.380 -0.014 0.000 0.511 3 S N -0.867 114.817 115.700 -0.028 0.000 2.368 3 S HA -0.256 4.384 4.470 -0.053 -0.202 0.224 3 S C 1.236 175.801 174.600 -0.058 0.000 1.029 3 S CA 2.600 60.775 58.200 -0.042 0.000 0.988 3 S CB 0.554 63.739 63.200 -0.025 0.000 0.838 3 S HN -0.097 8.122 8.310 -0.018 0.081 0.462 4 E N -0.702 119.480 120.200 -0.029 0.000 2.472 4 E HA -0.155 4.188 4.350 -0.011 0.000 0.200 4 E C 0.067 176.639 176.600 -0.047 0.000 1.046 4 E CA 1.502 57.893 56.400 -0.014 0.000 0.871 4 E CB -1.289 28.427 29.700 0.027 0.000 0.806 4 E HN 0.433 8.784 8.360 -0.015 0.000 0.533 5 I N -1.857 118.672 120.570 -0.068 0.000 3.265 5 I HA -0.079 4.036 4.170 -0.091 0.000 0.282 5 I C 1.358 177.383 176.117 -0.153 0.000 1.207 5 I CA -0.399 60.847 61.300 -0.090 0.000 1.449 5 I CB -0.157 37.814 38.000 -0.048 0.000 1.121 5 I HN -0.675 7.319 8.210 -0.056 0.182 0.442 6 E N 0.628 120.738 120.200 -0.151 0.000 2.158 6 E HA -0.249 3.996 4.350 -0.174 0.000 0.191 6 E C 2.368 178.785 176.600 -0.305 0.000 0.982 6 E CA 2.976 59.265 56.400 -0.185 0.000 0.823 6 E CB -0.117 29.506 29.700 -0.128 0.000 0.766 6 E HN -0.836 7.349 8.360 -0.115 0.107 0.468 7 L N -1.572 119.435 121.223 -0.360 0.000 2.012 7 L HA -0.210 3.811 4.340 -0.533 0.000 0.210 7 L C -0.495 175.696 176.870 -1.132 0.000 1.073 7 L CA 5.111 59.565 54.840 -0.644 0.000 0.748 7 L CB -2.910 38.810 42.059 -0.565 0.000 0.891 7 L HN -0.080 7.994 8.230 -0.260 0.000 0.431 8 P HA -0.198 3.466 4.420 -1.260 0.000 0.211 8 P C 1.434 178.290 177.300 -0.741 0.000 1.179 8 P CA 3.066 65.654 63.100 -0.852 0.000 0.910 8 P CB -0.418 31.039 31.700 -0.405 0.000 0.785 9 V N -4.076 115.468 119.914 -0.617 0.000 2.594 9 V HA -0.406 3.229 4.120 -0.808 0.000 0.253 9 V C 2.275 178.143 176.094 -0.377 0.000 1.069 9 V CA 3.412 65.356 62.300 -0.592 0.000 1.082 9 V CB -0.748 30.787 31.823 -0.480 0.000 0.680 9 V HN -0.837 7.031 8.190 -0.537 0.000 0.469 10 Q N 0.832 120.422 119.800 -0.351 0.000 1.990 10 Q HA -0.293 3.948 4.340 -0.165 0.000 0.200 10 Q C 2.045 177.921 176.000 -0.207 0.000 0.980 10 Q CA 2.995 58.654 55.803 -0.240 0.000 0.832 10 Q CB -0.389 28.207 28.738 -0.237 0.000 0.897 10 Q HN -0.237 7.757 8.270 -0.419 0.024 0.427 11 K N -1.287 118.918 120.400 -0.325 0.000 2.097 11 K HA -0.192 4.232 4.320 -0.075 -0.148 0.206 11 K C 3.291 179.892 176.600 0.002 0.000 1.049 11 K CA 2.298 58.479 56.287 -0.177 0.000 0.933 11 K CB -0.588 31.724 32.500 -0.313 0.000 0.717 11 K HN -0.658 7.276 8.250 -0.526 0.000 0.442 12 Q N -1.392 118.370 119.800 -0.064 0.000 2.083 12 Q HA -0.250 4.301 4.340 0.352 0.000 0.198 12 Q C 2.306 178.496 176.000 0.317 0.000 0.969 12 Q CA 2.820 58.708 55.803 0.141 0.000 0.838 12 Q CB 0.002 28.632 28.738 -0.181 0.000 0.900 12 Q HN -0.097 7.990 8.270 -0.264 0.024 0.436 13 L N 0.541 121.826 121.223 0.103 0.000 2.017 13 L HA -0.370 4.092 4.340 0.205 0.000 0.208 13 L C 1.661 178.616 176.870 0.142 0.000 1.073 13 L CA 3.326 58.245 54.840 0.131 0.000 0.745 13 L CB -0.184 41.886 42.059 0.019 0.000 0.894 13 L HN -0.486 7.715 8.230 -0.048 0.000 0.432 14 E N -1.326 118.923 120.200 0.083 0.000 2.058 14 E HA -0.537 3.827 4.350 0.025 0.000 0.194 14 E C 2.415 179.078 176.600 0.105 0.000 0.997 14 E CA 3.144 59.581 56.400 0.063 0.000 0.801 14 E CB -0.379 29.348 29.700 0.044 0.000 0.746 14 E HN -0.424 7.962 8.360 0.043 0.000 0.450 15 A N -0.909 122.034 122.820 0.205 0.000 2.019 15 A HA -0.197 4.235 4.320 0.187 0.000 0.219 15 A C 1.893 179.617 177.584 0.233 0.000 1.164 15 A CA 2.463 54.661 52.037 0.269 0.000 0.644 15 A CB -0.598 18.652 19.000 0.416 0.000 0.805 15 A HN -0.284 7.933 8.150 0.219 0.065 0.449 16 Y N -0.904 119.442 120.300 0.078 0.000 2.181 16 Y HA -0.392 3.938 4.550 -0.366 0.000 0.288 16 Y C 0.486 176.051 175.900 -0.558 0.000 1.146 16 Y CA 3.583 61.534 58.100 -0.250 0.000 1.164 16 Y CB 0.147 38.592 38.460 -0.024 0.000 0.982 16 Y HN -0.035 8.336 8.280 0.405 0.152 0.515 17 N N -3.268 115.220 118.700 -0.355 0.000 2.409 17 N HA -0.147 4.228 4.740 -0.609 0.000 0.174 17 N C 1.444 176.809 175.510 -0.241 0.000 1.037 17 N CA 1.509 54.308 53.050 -0.417 0.000 0.898 17 N CB 0.176 38.396 38.487 -0.445 0.000 1.010 17 N HN -0.761 7.557 8.380 -0.103 0.000 0.445 18 A N -1.141 121.603 122.820 -0.126 0.000 2.169 18 A HA 0.049 4.355 4.320 -0.023 0.000 0.212 18 A C -0.344 177.224 177.584 -0.027 0.000 1.153 18 A CA 0.452 52.469 52.037 -0.035 0.000 0.756 18 A CB 0.106 19.124 19.000 0.030 0.000 0.813 18 A HN -0.007 8.009 8.150 -0.092 0.079 0.471 19 R N -6.365 114.085 120.500 -0.084 0.000 3.418 19 R HA -0.373 4.000 4.340 0.054 0.000 0.274 19 R C -1.832 174.606 176.300 0.229 0.000 1.108 19 R CA 0.003 56.141 56.100 0.062 0.000 0.741 19 R CB -3.860 26.433 30.300 -0.011 0.000 1.223 19 R HN -0.398 7.700 8.270 -0.204 0.049 0.434 20 D N 0.083 120.645 120.400 0.270 0.000 2.462 20 D HA 0.263 4.993 4.640 0.150 0.000 0.249 20 D C -0.122 176.316 176.300 0.230 0.000 1.117 20 D CA -0.379 53.745 54.000 0.207 0.000 0.900 20 D CB 0.604 41.510 40.800 0.176 0.000 1.039 20 D HN -0.195 8.350 8.370 0.291 0.000 0.516 21 I N 2.322 122.945 120.570 0.089 0.000 2.546 21 I HA -0.409 3.770 4.170 0.016 0.000 0.255 21 I C 0.770 176.939 176.117 0.085 0.000 1.163 21 I CA 2.387 63.680 61.300 -0.012 0.000 1.457 21 I CB 0.014 37.882 38.000 -0.221 0.000 1.092 21 I HN 0.219 8.467 8.210 0.062 0.000 0.434 22 D N 0.353 120.797 120.400 0.073 0.000 2.104 22 D HA -0.241 4.411 4.640 0.021 0.000 0.194 22 D C 1.631 177.992 176.300 0.101 0.000 0.994 22 D CA 3.685 57.719 54.000 0.056 0.000 0.830 22 D CB 0.025 40.847 40.800 0.037 0.000 0.959 22 D HN -0.111 8.276 8.370 0.066 0.023 0.452 23 A N -1.882 121.047 122.820 0.181 0.000 1.970 23 A HA -0.072 4.369 4.320 0.202 0.000 0.216 23 A C 1.635 179.463 177.584 0.408 0.000 1.170 23 A CA 2.208 54.412 52.037 0.279 0.000 0.645 23 A CB -0.795 18.391 19.000 0.309 0.000 0.816 23 A HN -0.189 8.070 8.150 0.181 0.000 0.447 24 F N -1.405 118.677 119.950 0.220 0.000 2.604 24 F HA -0.250 4.485 4.527 0.347 0.000 0.298 24 F C 0.162 176.077 175.800 0.191 0.000 1.131 24 F CA 2.548 60.694 58.000 0.243 0.000 1.457 24 F CB 0.697 39.785 39.000 0.147 0.000 1.095 24 F HN -0.457 8.032 8.300 0.423 0.065 0.574 25 M N -1.215 118.468 119.600 0.139 0.000 2.538 25 M HA -0.087 4.148 4.480 -0.408 0.000 0.259 25 M C 0.820 177.214 176.300 0.156 0.000 1.217 25 M CA 0.626 55.899 55.300 -0.044 0.000 1.131 25 M CB -0.247 32.294 32.600 -0.098 0.000 1.382 25 M HN -0.183 8.050 8.290 0.190 0.171 0.520 26 A N 2.249 125.144 122.820 0.125 0.000 1.873 26 A HA -0.276 3.996 4.320 -0.081 0.000 0.218 26 A C 1.624 179.177 177.584 -0.051 0.000 1.193 26 A CA 3.456 55.454 52.037 -0.065 0.000 0.629 26 A CB -0.833 18.000 19.000 -0.278 0.000 0.826 26 A HN -0.088 8.050 8.150 0.149 0.101 0.447 27 W N -5.589 115.774 121.300 0.106 0.000 3.077 27 W HA -0.020 4.625 4.660 -0.025 0.000 0.245 27 W C -0.537 175.936 176.519 -0.077 0.000 1.316 27 W CA 0.207 57.538 57.345 -0.023 0.000 1.537 27 W CB -0.503 28.879 29.460 -0.130 0.000 1.131 27 W HN -0.692 7.734 8.180 0.410 0.000 0.695 28 W N -1.871 119.448 121.300 0.032 0.000 2.332 28 W HA -0.065 4.668 4.660 0.004 -0.070 0.351 28 W C -1.502 175.010 176.519 -0.012 0.000 1.195 28 W CA -0.707 56.633 57.345 -0.008 0.000 1.334 28 W CB 0.721 30.152 29.460 -0.048 0.000 1.206 28 W HN -0.548 7.874 8.180 0.544 0.085 0.637 29 A N -0.326 122.632 122.820 0.229 0.000 2.351 29 A HA 0.042 4.417 4.320 0.093 0.000 0.257 29 A C 0.739 178.397 177.584 0.123 0.000 1.087 29 A CA -0.679 51.437 52.037 0.133 0.000 0.798 29 A CB 1.478 20.538 19.000 0.101 0.000 1.033 29 A HN 0.176 8.383 8.150 0.244 0.089 0.488 30 D N -0.967 119.474 120.400 0.067 0.000 2.219 30 D HA -0.241 4.417 4.640 0.031 0.000 0.205 30 D C -0.092 176.232 176.300 0.040 0.000 0.970 30 D CA 2.504 56.527 54.000 0.039 0.000 0.851 30 D CB -0.101 40.710 40.800 0.018 0.000 0.943 30 D HN 0.466 8.868 8.370 0.054 0.000 0.488 31 D N -4.866 115.568 120.400 0.056 0.000 2.424 31 D HA -0.094 4.571 4.640 0.042 0.000 0.220 31 D C -0.496 175.855 176.300 0.084 0.000 1.150 31 D CA -1.898 52.136 54.000 0.056 0.000 0.831 31 D CB -1.748 39.082 40.800 0.050 0.000 0.981 31 D HN 0.037 8.415 8.370 0.061 0.029 0.500 32 C N 2.089 121.461 119.300 0.119 0.000 2.634 32 C HA -0.302 4.483 4.460 0.151 -0.234 0.418 32 C C -0.588 174.507 174.990 0.175 0.000 1.373 32 C CA 1.420 60.545 59.018 0.180 0.000 1.756 32 C CB 1.889 29.828 27.740 0.332 0.000 2.589 32 C HN -0.536 7.588 8.230 0.116 0.176 0.602 33 Q N 5.830 125.735 119.800 0.175 0.000 2.259 33 Q HA 0.397 4.990 4.340 0.109 -0.187 0.246 33 Q C -0.798 175.353 176.000 0.251 0.000 0.920 33 Q CA -1.437 54.470 55.803 0.173 0.000 0.895 33 Q CB 1.567 30.465 28.738 0.267 0.000 1.220 33 Q HN -0.048 8.316 8.270 0.156 0.000 0.439 34 Y N 4.087 124.402 120.300 0.026 0.000 2.315 34 Y HA 0.578 5.510 4.550 0.189 -0.269 0.324 34 Y C -2.414 173.523 175.900 0.063 0.000 1.062 34 Y CA -1.440 56.732 58.100 0.121 0.000 1.159 34 Y CB 3.118 41.651 38.460 0.123 0.000 1.145 34 Y HN 0.314 8.627 8.280 0.055 0.000 0.442 35 Y N 5.696 125.906 120.300 -0.149 0.000 2.457 35 Y HA 0.494 5.181 4.550 0.027 -0.121 0.333 35 Y C -0.692 175.089 175.900 -0.198 0.000 1.119 35 Y CA -2.261 55.821 58.100 -0.029 0.000 1.143 35 Y CB 3.824 42.416 38.460 0.220 0.000 1.230 35 Y HN 0.434 8.776 8.280 0.105 0.000 0.469 36 A N -0.012 122.792 122.820 -0.027 0.000 2.330 36 A HA 0.417 4.131 4.320 -1.011 0.000 0.329 36 A C -1.728 175.706 177.584 -0.249 0.000 1.135 36 A CA -2.599 49.214 52.037 -0.373 0.000 0.817 36 A CB 2.830 21.756 19.000 -0.123 0.000 1.269 36 A HN 0.540 8.619 8.150 0.074 0.116 0.469 37 F N 2.002 121.619 119.950 -0.555 0.000 2.612 37 F HA -0.153 4.227 4.527 -0.246 0.000 0.389 37 F C -0.902 174.805 175.800 -0.155 0.000 1.055 37 F CA -2.083 55.739 58.000 -0.298 0.000 1.232 37 F CB 0.337 39.169 39.000 -0.280 0.000 1.044 37 F HN -0.074 7.787 8.300 -0.733 0.000 0.560 38 P HA -0.056 4.037 4.420 -0.546 0.000 0.214 38 P C -1.497 175.688 177.300 -0.191 0.000 1.167 38 P CA 1.154 63.931 63.100 -0.538 0.000 0.882 38 P CB 0.651 32.012 31.700 -0.564 0.000 0.777 39 A N -1.351 121.400 122.820 -0.114 0.000 3.156 39 A HA 0.146 4.533 4.320 0.112 0.000 0.311 39 A C -1.595 176.123 177.584 0.224 0.000 1.129 39 A CA -0.129 51.935 52.037 0.045 0.000 0.809 39 A CB 0.953 19.895 19.000 -0.096 0.000 1.257 39 A HN -0.496 7.565 8.150 -0.148 0.000 0.491 40 T N 4.703 119.402 114.554 0.242 0.000 2.892 40 T HA 0.185 4.608 4.350 0.121 0.000 0.311 40 T C -1.125 173.585 174.700 0.016 0.000 1.033 40 T CA -0.376 61.797 62.100 0.122 0.000 0.991 40 T CB 1.600 70.487 68.868 0.031 0.000 0.981 40 T HN -0.018 8.421 8.240 0.216 -0.069 0.457 41 L N 9.195 130.301 121.223 -0.195 0.000 2.600 41 L HA -0.122 3.799 4.340 -0.945 -0.147 0.278 41 L C -0.467 176.292 176.870 -0.185 0.000 1.139 41 L CA 0.525 55.038 54.840 -0.544 0.000 0.933 41 L CB -0.374 41.333 42.059 -0.587 0.000 1.266 41 L HN 0.737 8.928 8.230 -0.066 0.000 0.471 42 L N 5.712 126.896 121.223 -0.066 0.000 2.131 42 L HA 0.022 4.383 4.340 0.035 0.000 0.206 42 L C 0.168 177.058 176.870 0.033 0.000 1.087 42 L CA 1.198 56.073 54.840 0.059 0.000 0.767 42 L CB 0.067 42.263 42.059 0.229 0.000 0.917 42 L HN 0.475 8.662 8.230 -0.071 0.000 0.441 43 A N -3.392 119.448 122.820 0.033 0.000 2.402 43 A HA 0.305 4.760 4.320 -0.015 -0.144 0.291 43 A C -1.677 175.904 177.584 -0.006 0.000 1.051 43 A CA -0.492 51.553 52.037 0.012 0.000 0.716 43 A CB 2.808 21.814 19.000 0.011 0.000 1.223 43 A HN -0.708 7.456 8.150 0.023 0.000 0.425 44 G N 0.163 108.951 108.800 -0.019 0.000 3.814 44 G HA2 0.233 4.193 3.960 -0.001 0.000 0.293 44 G HA3 0.233 4.188 3.960 -0.009 0.000 0.293 44 G C -1.935 172.975 174.900 0.017 0.000 1.243 44 G CA -0.881 44.217 45.100 -0.003 0.000 1.053 44 G HN 0.312 8.876 8.290 -0.023 -0.287 0.562 45 N N -4.737 113.974 118.700 0.019 0.000 4.574 45 N HA -0.110 4.679 4.740 0.037 -0.027 0.208 45 N C -1.928 173.568 175.510 -0.023 0.000 1.237 45 N CA 0.204 53.261 53.050 0.012 0.000 0.836 45 N CB 0.238 38.723 38.487 -0.002 0.000 1.504 45 N HN -0.852 7.454 8.380 0.023 0.087 0.492 46 A N -1.284 121.518 122.820 -0.029 0.000 1.933 46 A HA -0.213 4.017 4.320 -0.150 0.000 0.218 46 A C 1.200 178.690 177.584 -0.157 0.000 1.175 46 A CA 3.453 55.429 52.037 -0.102 0.000 0.628 46 A CB -0.087 18.883 19.000 -0.050 0.000 0.814 46 A HN 0.387 8.426 8.150 -0.003 0.109 0.444 47 A N -1.956 120.803 122.820 -0.102 0.000 1.933 47 A HA -0.333 3.922 4.320 -0.108 0.000 0.218 47 A C 2.229 179.740 177.584 -0.120 0.000 1.175 47 A CA 2.990 54.966 52.037 -0.101 0.000 0.628 47 A CB -0.719 18.241 19.000 -0.066 0.000 0.814 47 A HN -0.345 7.849 8.150 -0.069 -0.085 0.444 48 E N -1.832 118.298 120.200 -0.116 0.000 2.158 48 E HA -0.263 4.023 4.350 -0.106 0.000 0.191 48 E C 2.455 178.934 176.600 -0.201 0.000 0.982 48 E CA 2.341 58.668 56.400 -0.121 0.000 0.823 48 E CB -0.081 29.572 29.700 -0.079 0.000 0.766 48 E HN -0.732 7.726 8.360 -0.098 -0.157 0.468 49 I N -0.534 119.869 120.570 -0.277 0.000 2.142 49 I HA -0.517 3.292 4.170 -0.601 0.000 0.240 49 I C 2.136 178.013 176.117 -0.399 0.000 1.078 49 I CA 3.566 64.570 61.300 -0.494 0.000 1.343 49 I CB -0.234 37.356 38.000 -0.683 0.000 1.046 49 I HN -0.825 7.158 8.210 -0.230 0.089 0.405 50 R N -0.874 119.441 120.500 -0.309 0.000 2.073 50 R HA -0.282 3.985 4.340 -0.123 0.000 0.234 50 R C 2.163 178.358 176.300 -0.175 0.000 1.134 50 R CA 3.201 59.180 56.100 -0.201 0.000 0.952 50 R CB -0.567 29.617 30.300 -0.194 0.000 0.850 50 R HN -0.294 7.785 8.270 -0.318 0.000 0.433 51 V N 0.667 120.479 119.914 -0.170 0.000 2.332 51 V HA -0.495 3.550 4.120 -0.125 0.000 0.248 51 V C 1.980 177.991 176.094 -0.139 0.000 1.055 51 V CA 4.199 66.418 62.300 -0.135 0.000 1.038 51 V CB -0.554 31.207 31.823 -0.104 0.000 0.651 51 V HN -0.679 7.408 8.190 -0.173 0.000 0.450 52 R N -0.761 119.622 120.500 -0.196 0.000 2.091 52 R HA -0.284 4.217 4.340 -0.129 -0.239 0.238 52 R C 2.549 178.721 176.300 -0.213 0.000 1.136 52 R CA 2.650 58.615 56.100 -0.225 0.000 0.959 52 R CB -0.418 29.675 30.300 -0.346 0.000 0.856 52 R HN -0.504 7.633 8.270 -0.222 0.000 0.437 53 H N -1.933 117.057 119.070 -0.133 0.000 2.470 53 H HA -0.122 4.463 4.556 0.048 0.000 0.289 53 H C 2.245 177.439 175.328 -0.222 0.000 1.033 53 H CA 3.226 59.211 56.048 -0.105 0.000 1.331 53 H CB 0.291 29.989 29.762 -0.106 0.000 1.414 53 H HN -0.675 7.361 8.280 -0.262 0.087 0.545 54 I N 0.519 120.973 120.570 -0.194 0.000 2.286 54 I HA -0.645 3.294 4.170 -0.385 0.000 0.248 54 I C 1.462 177.571 176.117 -0.013 0.000 1.115 54 I CA 4.041 65.221 61.300 -0.200 0.000 1.392 54 I CB -0.299 37.602 38.000 -0.165 0.000 1.065 54 I HN 0.171 8.181 8.210 -0.170 0.098 0.418 55 E N -2.057 118.142 120.200 -0.002 0.000 2.085 55 E HA -0.420 3.946 4.350 0.026 0.000 0.194 55 E C 2.528 179.178 176.600 0.084 0.000 0.994 55 E CA 2.964 59.383 56.400 0.033 0.000 0.801 55 E CB -0.479 29.231 29.700 0.016 0.000 0.743 55 E HN -0.521 7.817 8.360 -0.038 0.000 0.453 56 R N -0.551 120.032 120.500 0.138 0.000 2.115 56 R HA -0.079 4.539 4.340 0.124 -0.203 0.226 56 R C 2.422 178.828 176.300 0.176 0.000 1.100 56 R CA 1.375 57.583 56.100 0.180 0.000 0.980 56 R CB -0.359 30.105 30.300 0.273 0.000 0.875 56 R HN -0.745 7.504 8.270 0.127 0.097 0.445 57 F N -2.014 117.877 119.950 -0.099 0.000 2.699 57 F HA -0.091 4.314 4.527 -0.205 0.000 0.298 57 F C 0.842 176.588 175.800 -0.091 0.000 1.154 57 F CA 0.410 58.323 58.000 -0.145 0.000 1.457 57 F CB -0.925 37.978 39.000 -0.162 0.000 1.106 57 F HN -0.065 8.378 8.300 0.412 0.104 0.585 58 K N -1.686 118.775 120.400 0.102 0.000 2.217 58 K HA -0.207 4.140 4.320 0.045 0.000 0.202 58 K C 0.379 176.988 176.600 0.016 0.000 1.051 58 K CA 0.451 56.766 56.287 0.047 0.000 0.952 58 K CB -0.313 32.212 32.500 0.040 0.000 0.736 58 K HN -0.815 7.343 8.250 0.119 0.164 0.453 59 E N 0.512 120.715 120.200 0.005 0.000 2.328 59 E HA 0.065 4.413 4.350 -0.002 0.000 0.265 59 E C -0.796 175.773 176.600 -0.052 0.000 1.057 59 E CA -1.534 54.856 56.400 -0.017 0.000 0.916 59 E CB -0.580 29.111 29.700 -0.015 0.000 0.993 59 E HN -0.699 7.653 8.360 0.020 0.021 0.446 60 P HA -0.152 4.231 4.420 -0.062 0.000 0.223 60 P C -0.659 176.603 177.300 -0.063 0.000 1.151 60 P CA 1.469 64.537 63.100 -0.052 0.000 0.787 60 P CB 0.492 32.172 31.700 -0.034 0.000 0.788 61 D N -4.621 115.747 120.400 -0.054 0.000 2.349 61 D HA -0.167 4.439 4.640 -0.056 0.000 0.215 61 D C -0.533 175.732 176.300 -0.057 0.000 1.016 61 D CA -0.292 53.678 54.000 -0.051 0.000 0.870 61 D CB -0.868 39.911 40.800 -0.035 0.000 0.917 61 D HN -0.041 8.254 8.370 -0.042 0.049 0.524 62 L N 1.845 123.007 121.223 -0.101 0.000 2.534 62 L HA -0.123 4.326 4.340 -0.126 -0.185 0.271 62 L C -2.072 174.709 176.870 -0.147 0.000 1.178 62 L CA 0.688 55.422 54.840 -0.176 0.000 0.907 62 L CB -0.116 41.741 42.059 -0.336 0.000 1.164 62 L HN -0.776 7.213 8.230 -0.106 0.178 0.482 63 Y N 8.272 128.427 120.300 -0.241 0.000 2.323 63 Y HA 0.202 4.585 4.550 -0.277 0.000 0.322 63 Y C -2.145 173.704 175.900 -0.084 0.000 1.133 63 Y CA -0.478 57.504 58.100 -0.198 0.000 1.093 63 Y CB 3.360 41.742 38.460 -0.130 0.000 1.203 63 Y HN -0.210 8.051 8.280 -0.032 0.000 0.427 64 G N 6.603 115.148 108.800 -0.425 0.000 2.457 64 G HA2 0.027 4.149 3.960 0.049 0.000 0.316 64 G HA3 0.027 4.135 3.960 0.247 0.000 0.316 64 G C -1.636 173.031 174.900 -0.388 0.000 1.030 64 G CA -0.977 44.059 45.100 -0.107 0.000 1.073 64 G HN 0.367 8.312 8.290 -0.575 0.000 0.430 65 E N 6.953 127.027 120.200 -0.210 0.000 2.014 65 E HA 0.157 4.384 4.350 -0.204 0.000 0.275 65 E C -1.083 175.484 176.600 -0.054 0.000 0.997 65 E CA -1.597 54.745 56.400 -0.097 0.000 0.804 65 E CB 1.223 31.014 29.700 0.152 0.000 1.090 65 E HN -0.002 8.321 8.360 -0.063 0.000 0.401 66 L N 7.325 128.511 121.223 -0.062 0.000 2.453 66 L HA -0.167 4.142 4.340 -0.053 0.000 0.272 66 L C -0.737 176.094 176.870 -0.066 0.000 1.182 66 L CA 1.378 56.188 54.840 -0.051 0.000 0.858 66 L CB 0.736 42.778 42.059 -0.029 0.000 1.120 66 L HN 0.530 8.711 8.230 -0.082 0.000 0.474 67 L N 5.443 126.593 121.223 -0.121 0.000 2.435 67 L HA 0.357 4.641 4.340 -0.094 0.000 0.195 67 L C 0.580 177.400 176.870 -0.083 0.000 1.072 67 L CA 1.018 55.773 54.840 -0.142 0.000 0.833 67 L CB 1.153 43.018 42.059 -0.323 0.000 1.081 67 L HN 0.813 8.955 8.230 -0.147 0.000 0.485 68 T N -1.419 113.096 114.554 -0.066 0.000 2.956 68 T HA 0.313 4.668 4.350 0.007 0.000 0.312 68 T C -2.202 172.534 174.700 0.059 0.000 1.151 68 T CA -0.109 62.000 62.100 0.015 0.000 1.024 68 T CB 2.886 71.791 68.868 0.061 0.000 1.140 68 T HN -0.438 7.738 8.240 -0.106 0.000 0.473 69 R N 2.322 122.851 120.500 0.048 0.000 2.533 69 R HA 0.986 5.626 4.340 0.084 -0.250 0.288 69 R C -1.640 174.684 176.300 0.041 0.000 1.039 69 R CA -1.671 54.462 56.100 0.055 0.000 0.909 69 R CB 3.003 33.322 30.300 0.033 0.000 1.195 69 R HN 0.141 8.430 8.270 0.032 0.000 0.438 70 V N -0.469 119.475 119.914 0.048 0.000 2.864 70 V HA 0.577 4.711 4.120 0.023 0.000 0.314 70 V C -2.234 173.880 176.094 0.033 0.000 1.073 70 V CA -1.976 60.344 62.300 0.034 0.000 0.956 70 V CB 3.551 35.393 31.823 0.032 0.000 1.023 70 V HN 0.511 8.739 8.190 0.065 0.000 0.435 71 I N 3.209 123.792 120.570 0.021 0.000 2.468 71 I HA 0.670 5.021 4.170 0.033 -0.161 0.285 71 I C -1.335 174.791 176.117 0.016 0.000 1.039 71 I CA -1.277 60.035 61.300 0.019 0.000 1.074 71 I CB 2.513 40.515 38.000 0.002 0.000 1.228 71 I HN 0.004 8.223 8.210 0.015 0.000 0.436 72 V N 10.100 130.028 119.914 0.023 0.000 2.275 72 V HA 0.281 4.408 4.120 0.011 0.000 0.272 72 V C 0.025 176.131 176.094 0.021 0.000 1.028 72 V CA -1.695 60.616 62.300 0.017 0.000 0.810 72 V CB -0.764 31.068 31.823 0.015 0.000 1.043 72 V HN 0.540 8.750 8.190 0.033 0.000 0.453 73 G N 9.761 118.569 108.800 0.014 0.000 2.620 73 G HA2 -0.474 3.635 3.960 0.009 0.000 0.315 73 G HA3 -0.474 3.496 3.960 0.017 0.000 0.315 73 G C -0.356 174.555 174.900 0.017 0.000 1.179 73 G CA 1.714 46.822 45.100 0.014 0.000 0.971 73 G HN 0.273 8.568 8.290 0.009 0.000 0.544 74 N N 4.470 123.187 118.700 0.028 0.000 2.314 74 N HA 0.023 4.773 4.740 0.017 0.000 0.200 74 N C -1.520 174.021 175.510 0.052 0.000 1.135 74 N CA -0.198 52.871 53.050 0.032 0.000 0.835 74 N CB 0.301 38.811 38.487 0.039 0.000 0.989 74 N HN 0.011 8.410 8.380 0.032 0.000 0.478 75 V N -0.319 119.633 119.914 0.063 0.000 2.588 75 V HA 0.753 5.160 4.120 0.136 -0.206 0.304 75 V C -1.691 174.457 176.094 0.089 0.000 1.042 75 V CA -1.630 60.733 62.300 0.105 0.000 0.877 75 V CB 2.908 34.802 31.823 0.118 0.000 0.996 75 V HN -0.612 7.506 8.190 0.046 0.099 0.425 76 V N 5.936 125.928 119.914 0.130 0.000 2.656 76 V HA 0.536 4.867 4.120 0.082 -0.161 0.307 76 V C -1.040 175.158 176.094 0.174 0.000 1.051 76 V CA -1.831 60.546 62.300 0.129 0.000 0.893 76 V CB 3.625 35.509 31.823 0.101 0.000 0.999 76 V HN 0.088 8.385 8.190 0.177 0.000 0.426 77 I N 6.998 127.639 120.570 0.118 0.000 2.291 77 I HA 0.142 4.361 4.170 0.082 0.000 0.290 77 I C -1.619 174.578 176.117 0.133 0.000 1.050 77 I CA -2.259 59.101 61.300 0.100 0.000 1.245 77 I CB -0.717 37.319 38.000 0.059 0.000 1.405 77 I HN 0.732 8.996 8.210 0.090 0.000 0.478 78 D N 10.077 130.587 120.400 0.184 0.000 2.380 78 D HA 0.124 4.850 4.640 0.143 0.000 0.230 78 D C -1.690 174.720 176.300 0.184 0.000 1.154 78 D CA 0.421 54.533 54.000 0.186 0.000 0.859 78 D CB 0.728 41.684 40.800 0.260 0.000 1.045 78 D HN 0.365 8.857 8.370 0.202 0.000 0.495 79 H N 7.745 126.843 119.070 0.047 0.000 2.641 79 H HA 0.768 5.541 4.556 0.036 -0.195 0.295 79 H C -1.287 174.059 175.328 0.030 0.000 1.070 79 H CA -2.516 53.552 56.048 0.034 0.000 1.257 79 H CB 0.896 30.672 29.762 0.024 0.000 1.393 79 H HN 0.413 8.816 8.280 0.205 0.000 0.464 80 E N 6.233 126.510 120.200 0.128 0.000 2.378 80 E HA 0.617 5.013 4.350 -0.090 -0.099 0.265 80 E C -1.205 175.415 176.600 0.033 0.000 0.932 80 E CA -2.484 53.919 56.400 0.005 0.000 0.795 80 E CB 3.169 32.887 29.700 0.030 0.000 1.296 80 E HN 0.141 8.658 8.360 0.261 0.000 0.438 81 T N 2.688 117.246 114.554 0.008 0.000 2.809 81 T HA 0.369 4.939 4.350 0.064 -0.182 0.296 81 T C -0.626 174.110 174.700 0.060 0.000 1.015 81 T CA -0.344 61.778 62.100 0.036 0.000 0.954 81 T CB 1.124 69.998 68.868 0.009 0.000 0.950 81 T HN 0.373 8.490 8.240 -0.014 0.115 0.450 82 V N 9.356 129.321 119.914 0.084 0.000 2.370 82 V HA 0.052 4.403 4.120 0.121 -0.158 0.257 82 V C 0.231 176.335 176.094 0.016 0.000 1.064 82 V CA -0.890 61.468 62.300 0.098 0.000 0.975 82 V CB -1.470 30.447 31.823 0.158 0.000 1.067 82 V HN 0.735 8.981 8.190 0.093 0.000 0.485 83 T N 11.864 126.434 114.554 0.026 0.000 2.784 83 T HA -0.160 4.144 4.350 -0.076 0.000 0.291 83 T C -0.809 173.853 174.700 -0.064 0.000 0.942 83 T CA 2.718 64.804 62.100 -0.023 0.000 1.161 83 T CB -0.468 68.425 68.868 0.041 0.000 0.885 83 T HN 0.525 8.809 8.240 0.075 0.000 0.534 84 R N 3.920 124.327 120.500 -0.154 0.000 3.151 84 R HA 0.630 5.066 4.340 -0.055 -0.129 0.231 84 R C -0.505 175.722 176.300 -0.122 0.000 1.511 84 R CA -2.421 53.602 56.100 -0.128 0.000 1.047 84 R CB 4.087 34.296 30.300 -0.151 0.000 1.565 84 R HN -0.365 7.645 8.270 -0.243 0.115 0.513 85 N N -0.402 118.296 118.700 -0.005 0.000 2.518 85 N HA 0.313 5.269 4.740 0.012 -0.208 0.254 85 N C -1.318 174.362 175.510 0.284 0.000 0.979 85 N CA -0.569 52.522 53.050 0.068 0.000 0.930 85 N CB 1.684 40.211 38.487 0.067 0.000 1.152 85 N HN 0.099 8.514 8.380 0.058 0.000 0.505 86 F N 4.204 124.170 119.950 0.027 0.000 2.425 86 F HA 0.489 5.035 4.527 0.031 0.000 0.331 86 F C -0.026 175.787 175.800 0.022 0.000 1.085 86 F CA -4.091 53.927 58.000 0.029 0.000 1.028 86 F CB -0.060 38.959 39.000 0.033 0.000 1.177 86 F HN -0.013 8.276 8.300 0.155 0.104 0.487 87 P HA -0.052 4.418 4.420 0.083 0.000 0.234 87 P C -0.438 176.911 177.300 0.081 0.000 1.167 87 P CA 1.280 64.433 63.100 0.088 0.000 0.763 87 P CB -0.198 31.525 31.700 0.038 0.000 0.835 88 E N -3.267 116.999 120.200 0.111 0.000 2.400 88 E HA -0.006 4.382 4.350 0.063 0.000 0.195 88 E C 0.217 176.872 176.600 0.092 0.000 1.012 88 E CA -0.094 56.360 56.400 0.091 0.000 0.875 88 E CB 0.292 30.046 29.700 0.091 0.000 0.859 88 E HN 0.206 8.608 8.360 0.157 0.052 0.498 89 G N 0.768 109.637 108.800 0.114 0.000 2.520 89 G HA2 -0.097 3.896 3.960 0.055 0.000 0.067 89 G HA3 -0.097 3.899 3.960 0.059 0.000 0.067 89 G C -0.890 174.044 174.900 0.056 0.000 0.977 89 G CA 0.115 45.258 45.100 0.072 0.000 1.152 89 G HN -0.339 7.935 8.290 0.163 0.114 0.479 90 K N 5.114 125.523 120.400 0.015 0.000 1.970 90 K HA -0.267 4.032 4.320 -0.034 0.000 0.225 90 K C 1.293 177.816 176.600 -0.128 0.000 1.045 90 K CA 1.648 57.910 56.287 -0.042 0.000 1.002 90 K CB 0.150 32.620 32.500 -0.049 0.000 0.743 90 K HN 0.221 8.483 8.250 0.020 0.000 0.445 91 G N -3.228 105.404 108.800 -0.281 0.000 2.157 91 G HA2 -0.276 2.803 3.960 -1.467 0.000 0.118 91 G HA3 -0.276 3.140 3.960 -0.905 0.000 0.118 91 G C -1.509 172.921 174.900 -0.783 0.000 1.032 91 G CA -0.569 43.978 45.100 -0.921 0.000 0.697 91 G HN -0.503 7.679 8.290 -0.181 0.000 0.495 92 E N -0.383 119.597 120.200 -0.366 0.000 2.152 92 E HA 0.410 4.881 4.350 -0.181 -0.229 0.285 92 E C -1.048 175.479 176.600 -0.122 0.000 1.043 92 E CA -1.904 54.383 56.400 -0.188 0.000 0.839 92 E CB 0.919 30.571 29.700 -0.081 0.000 1.069 92 E HN -0.449 7.753 8.360 -0.262 0.000 0.399 93 V N -0.254 119.622 119.914 -0.064 0.000 2.409 93 V HA 0.618 4.901 4.120 0.051 -0.132 0.291 93 V C -1.376 174.768 176.094 0.083 0.000 1.020 93 V CA -2.271 60.053 62.300 0.039 0.000 0.848 93 V CB 2.243 34.130 31.823 0.106 0.000 0.990 93 V HN 0.373 8.419 8.190 -0.064 0.106 0.430 94 D N 9.184 129.646 120.400 0.102 0.000 2.352 94 D HA 0.280 5.176 4.640 0.154 -0.164 0.245 94 D C -0.541 175.871 176.300 0.187 0.000 1.224 94 D CA 0.849 54.952 54.000 0.172 0.000 0.879 94 D CB 0.228 41.155 40.800 0.211 0.000 1.057 94 D HN -0.244 8.180 8.370 0.090 0.000 0.491 95 V N 3.240 123.284 119.914 0.216 0.000 2.667 95 V HA 0.420 4.710 4.120 0.090 -0.116 0.308 95 V C -1.415 174.785 176.094 0.177 0.000 1.048 95 V CA -2.407 59.993 62.300 0.167 0.000 0.928 95 V CB 2.805 34.752 31.823 0.206 0.000 1.004 95 V HN 0.578 8.905 8.190 0.228 0.000 0.444 96 A N 4.522 127.364 122.820 0.037 0.000 2.316 96 A HA 0.514 5.011 4.320 0.075 -0.131 0.324 96 A C -1.490 176.129 177.584 0.059 0.000 1.375 96 A CA -1.615 50.424 52.037 0.004 0.000 0.882 96 A CB 0.932 19.845 19.000 -0.145 0.000 1.152 96 A HN 0.840 8.990 8.150 -0.000 0.000 0.512 97 C N 5.925 125.259 119.300 0.056 0.000 2.256 97 C HA 0.228 4.831 4.460 0.054 -0.110 0.333 97 C C -1.203 173.585 174.990 -0.338 0.000 1.183 97 C CA 0.391 59.365 59.018 -0.072 0.000 1.692 97 C CB 0.201 27.906 27.740 -0.058 0.000 2.274 97 C HN 0.675 8.957 8.230 0.088 0.000 0.509 98 I N 5.394 125.817 120.570 -0.246 0.000 2.353 98 I HA 0.873 5.210 4.170 -0.080 -0.215 0.293 98 I C -2.397 173.560 176.117 -0.267 0.000 0.992 98 I CA -2.037 59.197 61.300 -0.109 0.000 1.268 98 I CB 2.694 40.792 38.000 0.164 0.000 1.387 98 I HN 0.246 8.411 8.210 -0.074 0.000 0.478 99 Y N 6.496 126.850 120.300 0.090 0.000 2.562 99 Y HA 0.435 4.807 4.550 -0.295 0.000 0.343 99 Y C -1.492 174.379 175.900 -0.049 0.000 1.025 99 Y CA -2.017 56.004 58.100 -0.133 0.000 1.082 99 Y CB 3.827 42.134 38.460 -0.255 0.000 1.264 99 Y HN 0.718 9.086 8.280 0.146 0.000 0.478 100 E N 1.145 121.320 120.200 -0.042 0.000 2.216 100 E HA 0.570 5.159 4.350 0.118 -0.168 0.260 100 E C -1.724 174.856 176.600 -0.034 0.000 0.880 100 E CA -1.676 54.745 56.400 0.036 0.000 0.765 100 E CB 3.954 33.720 29.700 0.111 0.000 1.174 100 E HN 0.711 8.941 8.360 -0.217 0.000 0.417 101 V N 7.682 127.588 119.914 -0.013 0.000 2.347 101 V HA 0.238 4.468 4.120 -0.062 -0.147 0.280 101 V C -1.194 174.902 176.094 0.004 0.000 1.021 101 V CA -0.619 61.660 62.300 -0.035 0.000 0.847 101 V CB 0.727 32.516 31.823 -0.057 0.000 0.990 101 V HN 0.579 8.780 8.190 0.018 0.000 0.444 102 E N 8.058 128.264 120.200 0.011 0.000 2.234 102 E HA 0.244 4.610 4.350 0.026 0.000 0.266 102 E C -0.275 176.340 176.600 0.026 0.000 0.877 102 E CA -1.731 54.685 56.400 0.026 0.000 0.758 102 E CB 2.812 32.534 29.700 0.037 0.000 1.170 102 E HN 0.532 8.894 8.360 0.003 0.000 0.415 103 N N 4.722 123.438 118.700 0.026 0.000 2.741 103 N HA -0.329 4.426 4.740 0.025 0.000 0.250 103 N C -0.485 175.044 175.510 0.032 0.000 1.115 103 N CA 0.849 53.914 53.050 0.026 0.000 0.724 103 N CB -0.973 37.529 38.487 0.025 0.000 1.090 103 N HN 0.911 9.306 8.380 0.026 0.000 0.558 104 G N -6.076 102.746 108.800 0.037 0.000 2.199 104 G HA2 -0.395 3.601 3.960 0.061 0.000 0.254 104 G HA3 -0.395 3.608 3.960 0.072 0.000 0.254 104 G C -0.863 174.088 174.900 0.086 0.000 0.982 104 G CA -0.068 45.070 45.100 0.063 0.000 0.632 104 G HN 0.244 8.515 8.290 0.029 0.037 0.529 105 R N -1.014 119.515 120.500 0.049 0.000 2.740 105 R HA 0.390 4.932 4.340 0.079 -0.155 0.282 105 R C -0.766 175.525 176.300 -0.014 0.000 0.969 105 R CA -3.086 53.040 56.100 0.043 0.000 0.918 105 R CB 2.232 32.562 30.300 0.050 0.000 1.175 105 R HN -0.726 7.488 8.270 0.035 0.077 0.464 106 I N 2.284 122.796 120.570 -0.098 0.000 2.576 106 I HA -0.134 4.094 4.170 -0.163 -0.155 0.288 106 I C 0.572 176.668 176.117 -0.036 0.000 1.126 106 I CA 1.635 62.824 61.300 -0.185 0.000 1.362 106 I CB -1.066 36.589 38.000 -0.575 0.000 1.419 106 I HN 0.268 8.410 8.210 -0.115 0.000 0.533 107 A N 9.561 132.367 122.820 -0.022 0.000 1.930 107 A HA -0.077 4.278 4.320 0.058 0.000 0.215 107 A C -0.530 177.069 177.584 0.024 0.000 1.176 107 A CA 1.961 54.015 52.037 0.029 0.000 0.632 107 A CB 0.851 19.874 19.000 0.039 0.000 0.819 107 A HN 0.700 8.825 8.150 -0.042 0.000 0.445 108 K N -5.083 115.256 120.400 -0.103 0.000 2.527 108 K HA 0.575 5.003 4.320 -0.084 -0.159 0.260 108 K C -2.613 173.576 176.600 -0.686 0.000 0.937 108 K CA -0.666 55.447 56.287 -0.290 0.000 0.826 108 K CB 5.074 37.413 32.500 -0.268 0.000 1.359 108 K HN -0.609 7.555 8.250 -0.143 0.000 0.434 109 A N 1.050 123.452 122.820 -0.696 0.000 2.488 109 A HA 0.738 4.629 4.320 -0.915 -0.121 0.298 109 A C -2.539 174.670 177.584 -0.625 0.000 1.044 109 A CA -0.646 51.025 52.037 -0.611 0.000 0.693 109 A CB 3.904 23.000 19.000 0.160 0.000 1.272 109 A HN 0.571 8.476 8.150 -0.408 0.000 0.402 110 W N -1.291 120.010 121.300 0.001 0.000 2.962 110 W HA 0.811 5.624 4.660 -0.057 -0.187 0.341 110 W C -1.796 174.712 176.519 -0.018 0.000 1.155 110 W CA -2.161 55.156 57.345 -0.046 0.000 1.165 110 W CB 4.347 33.760 29.460 -0.080 0.000 1.435 110 W HN 0.904 8.959 8.180 -0.209 0.000 0.546 111 F N -4.531 115.447 119.950 0.047 0.000 2.601 111 F HA 0.697 5.383 4.527 0.007 -0.154 0.309 111 F C -2.766 173.094 175.800 0.099 0.000 1.089 111 F CA -2.121 55.900 58.000 0.036 0.000 0.940 111 F CB 3.805 42.833 39.000 0.047 0.000 1.273 111 F HN -0.095 8.221 8.300 0.027 0.000 0.450 112 K N 0.298 120.708 120.400 0.018 0.000 2.463 112 K HA 0.468 4.654 4.320 -0.222 0.000 0.255 112 K C -1.601 174.888 176.600 -0.185 0.000 0.942 112 K CA -1.534 54.647 56.287 -0.177 0.000 0.814 112 K CB 2.688 35.098 32.500 -0.149 0.000 1.122 112 K HN 0.381 8.702 8.250 0.119 0.000 0.425 113 I N 4.892 125.305 120.570 -0.263 0.000 2.352 113 I HA -0.081 4.111 4.170 0.036 0.000 0.290 113 I C -0.121 175.831 176.117 -0.275 0.000 1.036 113 I CA 0.092 61.334 61.300 -0.097 0.000 1.336 113 I CB 0.640 38.692 38.000 0.087 0.000 1.407 113 I HN 0.546 8.524 8.210 -0.387 0.000 0.497 114 G N 8.596 117.310 108.800 -0.144 0.000 2.505 114 G HA2 -0.137 3.686 3.960 -0.229 0.000 0.214 114 G HA3 -0.137 3.848 3.960 -0.077 -0.071 0.214 114 G C -1.002 173.850 174.900 -0.080 0.000 1.237 114 G CA 0.860 45.875 45.100 -0.141 0.000 0.802 114 G HN 0.498 8.662 8.290 -0.050 0.097 0.549 115 E N -2.777 117.426 120.200 0.004 0.000 2.423 115 E HA 0.398 4.771 4.350 0.039 0.000 0.280 115 E C -3.146 173.518 176.600 0.106 0.000 1.030 115 E CA -2.770 53.658 56.400 0.047 0.000 0.812 115 E CB 0.394 30.120 29.700 0.043 0.000 1.313 115 E HN -0.626 7.752 8.360 0.029 0.000 0.456 116 P HA 0.155 4.735 4.420 0.267 0.000 0.285 116 P C -1.033 176.366 177.300 0.164 0.000 1.259 116 P CA -0.480 62.774 63.100 0.256 0.000 0.794 116 P CB 0.763 32.700 31.700 0.395 0.000 0.940 117 R N 1.872 122.435 120.500 0.106 0.000 2.837 117 R HA 0.313 4.703 4.340 0.083 0.000 0.271 117 R C -2.433 173.887 176.300 0.034 0.000 0.993 117 R CA -1.417 54.721 56.100 0.064 0.000 0.931 117 R CB 4.639 34.961 30.300 0.036 0.000 1.206 117 R HN 0.219 8.525 8.270 0.061 0.000 0.474 118 I N 0.545 121.139 120.570 0.040 0.000 2.619 118 I HA 0.175 4.347 4.170 0.003 0.000 0.292 118 I C 0.789 176.917 176.117 0.017 0.000 1.100 118 I CA -1.747 59.571 61.300 0.030 0.000 1.043 118 I CB 2.891 40.930 38.000 0.065 0.000 1.239 118 I HN 0.219 8.456 8.210 0.045 0.000 0.420 119 V N 6.178 126.094 119.914 0.004 0.000 2.407 119 V HA -0.398 3.722 4.120 0.001 0.000 0.248 119 V C 1.983 178.082 176.094 0.008 0.000 1.055 119 V CA 3.670 65.971 62.300 0.002 0.000 1.049 119 V CB 0.191 32.010 31.823 -0.007 0.000 0.662 119 V HN 0.412 8.601 8.190 -0.003 0.000 0.455 120 S N -1.348 114.360 115.700 0.014 0.000 2.447 120 S HA -0.189 4.287 4.470 0.011 0.000 0.233 120 S C 0.466 175.078 174.600 0.019 0.000 1.006 120 S CA 2.445 60.654 58.200 0.016 0.000 0.957 120 S CB -0.372 62.840 63.200 0.020 0.000 0.773 120 S HN 0.208 8.528 8.310 0.016 0.000 0.507 121 Q N -2.592 117.222 119.800 0.024 0.000 2.219 121 Q HA 0.131 4.485 4.340 0.023 0.000 0.209 121 Q C -1.536 174.478 176.000 0.023 0.000 0.854 121 Q CA -0.317 55.502 55.803 0.026 0.000 0.960 121 Q CB 1.361 30.121 28.738 0.037 0.000 1.116 121 Q HN -0.637 7.487 8.270 0.026 0.161 0.500 122 K N -0.001 120.410 120.400 0.018 0.000 2.426 122 K HA 0.146 4.476 4.320 0.018 0.000 0.251 122 K C -1.773 174.833 176.600 0.011 0.000 0.941 122 K CA -0.970 55.326 56.287 0.016 0.000 0.808 122 K CB 2.062 34.571 32.500 0.015 0.000 1.265 122 K HN -0.662 7.419 8.250 0.016 0.179 0.432 123 S N 0.000 115.706 115.700 0.010 0.000 2.498 123 S HA 0.000 4.473 4.470 0.006 0.000 0.327 123 S CA 0.000 58.204 58.200 0.006 0.000 1.107 123 S CB 0.000 63.204 63.200 0.007 0.000 0.593 123 S HN 0.000 8.317 8.310 0.012 0.000 0.517