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 1fsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSN 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 M N 1.252 120.842 119.600 -0.016 0.000 6.001 2 M HA -0.008 4.458 4.480 -0.024 0.000 0.704 2 M C -2.044 174.243 176.300 -0.023 0.000 2.507 2 M CA 0.857 56.145 55.300 -0.020 0.000 0.146 2 M CB -0.591 32.000 32.600 -0.015 0.000 1.405 2 M HN 0.214 8.494 8.290 -0.016 0.000 0.749 3 N N -0.159 118.524 118.700 -0.028 0.000 3.322 3 N HA 0.089 4.813 4.740 -0.027 0.000 0.233 3 N C -2.299 173.191 175.510 -0.032 0.000 1.399 3 N CA 0.398 53.432 53.050 -0.027 0.000 0.894 3 N CB 2.910 41.385 38.487 -0.021 0.000 1.440 3 N HN -0.223 8.139 8.380 -0.031 0.000 0.503 4 E N -1.603 118.584 120.200 -0.023 0.000 2.952 4 E HA 0.081 4.441 4.350 0.015 0.000 0.347 4 E C -1.891 174.730 176.600 0.036 0.000 1.103 4 E CA -0.142 56.255 56.400 -0.006 0.000 0.910 4 E CB 0.179 29.820 29.700 -0.097 0.000 1.428 4 E HN 0.324 8.675 8.360 -0.015 0.000 0.389 5 K N 2.346 122.756 120.400 0.016 0.000 2.263 5 K HA 0.412 4.912 4.320 0.071 -0.137 0.272 5 K C -1.397 175.201 176.600 -0.005 0.000 1.033 5 K CA -0.394 55.899 56.287 0.010 0.000 0.884 5 K CB 0.929 33.389 32.500 -0.066 0.000 1.107 5 K HN -0.048 8.200 8.250 -0.003 0.000 0.460 6 I N 2.463 123.059 120.570 0.043 0.000 2.693 6 I HA 0.656 4.944 4.170 -0.060 -0.154 0.303 6 I C -1.568 174.572 176.117 0.038 0.000 1.025 6 I CA -1.946 59.346 61.300 -0.015 0.000 1.086 6 I CB 3.979 41.918 38.000 -0.101 0.000 1.268 6 I HN 0.270 8.456 8.210 0.135 0.105 0.440 7 L N 4.016 125.235 121.223 -0.007 0.000 2.406 7 L HA 0.467 4.879 4.340 0.120 0.000 0.270 7 L C -2.696 174.191 176.870 0.028 0.000 0.982 7 L CA -1.247 53.612 54.840 0.032 0.000 0.843 7 L CB 2.515 44.556 42.059 -0.029 0.000 1.225 7 L HN 0.235 8.435 8.230 -0.051 0.000 0.412 8 I N 7.065 127.677 120.570 0.069 0.000 2.291 8 I HA -0.045 4.136 4.170 0.019 0.000 0.292 8 I C -1.728 174.413 176.117 0.040 0.000 1.064 8 I CA -0.166 61.161 61.300 0.045 0.000 1.269 8 I CB -0.229 37.809 38.000 0.064 0.000 1.418 8 I HN 0.070 8.248 8.210 0.124 0.106 0.485 9 V N 8.262 128.188 119.914 0.021 0.000 2.364 9 V HA 0.004 4.144 4.120 0.033 0.000 0.272 9 V C -2.054 174.056 176.094 0.026 0.000 1.036 9 V CA -0.708 61.605 62.300 0.023 0.000 0.880 9 V CB -0.287 31.541 31.823 0.008 0.000 0.991 9 V HN 0.076 8.270 8.190 0.007 0.000 0.460 10 D N 4.867 125.288 120.400 0.035 0.000 2.766 10 D HA 0.120 4.785 4.640 0.042 0.000 0.244 10 D C -1.443 174.887 176.300 0.050 0.000 1.198 10 D CA -0.165 53.859 54.000 0.041 0.000 0.739 10 D CB 2.922 43.745 40.800 0.038 0.000 1.379 10 D HN -0.017 8.259 8.370 0.039 0.117 0.437 11 D N 0.324 120.759 120.400 0.058 0.000 2.615 11 D HA -0.090 4.599 4.640 0.082 0.000 0.259 11 D C -0.129 176.229 176.300 0.097 0.000 0.999 11 D CA 1.120 55.165 54.000 0.075 0.000 0.938 11 D CB 1.212 42.050 40.800 0.064 0.000 1.121 11 D HN 0.318 8.722 8.370 0.056 0.000 0.487 12 Q N -0.044 119.806 119.800 0.083 0.000 2.269 12 Q HA -0.259 4.147 4.340 0.109 0.000 0.300 12 Q C -1.073 174.995 176.000 0.114 0.000 1.070 12 Q CA 0.345 56.206 55.803 0.097 0.000 0.957 12 Q CB 0.215 28.997 28.738 0.073 0.000 1.131 12 Q HN -0.195 8.117 8.270 0.070 0.000 0.377 13 Y N 6.067 126.383 120.300 0.027 0.000 2.300 13 Y HA -0.194 4.373 4.550 0.029 0.000 0.328 13 Y C 0.841 176.755 175.900 0.024 0.000 1.270 13 Y CA 1.341 59.456 58.100 0.025 0.000 1.352 13 Y CB 1.283 39.753 38.460 0.017 0.000 1.286 13 Y HN 0.030 8.461 8.280 0.253 0.000 0.536 14 G N 3.622 112.255 108.800 -0.279 0.000 3.102 14 G HA2 -0.320 3.622 3.960 -0.030 0.000 0.200 14 G HA3 -0.320 3.644 3.960 0.006 0.000 0.200 14 G C 0.402 175.220 174.900 -0.137 0.000 1.685 14 G CA 0.191 45.236 45.100 -0.091 0.000 1.299 14 G HN 0.146 7.821 8.290 -1.026 0.000 0.576 15 I N 5.072 125.600 120.570 -0.070 0.000 2.454 15 I HA -0.346 3.858 4.170 0.057 0.000 0.254 15 I C 0.495 176.576 176.117 -0.060 0.000 1.156 15 I CA 2.388 63.698 61.300 0.017 0.000 1.433 15 I CB -0.174 37.908 38.000 0.136 0.000 1.082 15 I HN -0.251 7.934 8.210 -0.042 0.000 0.432 16 R N -2.807 117.583 120.500 -0.184 0.000 2.189 16 R HA -0.232 4.050 4.340 -0.097 0.000 0.223 16 R C 1.614 177.793 176.300 -0.202 0.000 1.092 16 R CA 1.717 57.695 56.100 -0.203 0.000 0.989 16 R CB -0.894 29.208 30.300 -0.329 0.000 0.876 16 R HN 0.245 8.334 8.270 -0.250 0.032 0.457 17 I N -2.417 118.006 120.570 -0.245 0.000 3.030 17 I HA -0.156 3.938 4.170 -0.127 0.000 0.270 17 I C 1.308 177.364 176.117 -0.101 0.000 1.211 17 I CA 1.761 62.970 61.300 -0.152 0.000 1.479 17 I CB -0.045 37.878 38.000 -0.128 0.000 1.105 17 I HN -0.445 7.431 8.210 -0.300 0.155 0.447 18 L N 0.379 121.547 121.223 -0.092 0.000 2.023 18 L HA -0.285 4.001 4.340 -0.091 0.000 0.205 18 L C 1.869 178.627 176.870 -0.186 0.000 1.073 18 L CA 3.679 58.465 54.840 -0.090 0.000 0.745 18 L CB -0.143 41.912 42.059 -0.006 0.000 0.900 18 L HN -0.733 7.330 8.230 -0.091 0.112 0.435 19 L N -4.783 116.335 121.223 -0.175 0.000 2.275 19 L HA -0.349 3.504 4.340 -0.813 0.000 0.215 19 L C 2.078 178.869 176.870 -0.132 0.000 1.119 19 L CA 2.436 57.085 54.840 -0.318 0.000 0.790 19 L CB -1.007 41.062 42.059 0.017 0.000 0.919 19 L HN -0.050 8.129 8.230 -0.086 0.000 0.443 20 N N -0.341 118.326 118.700 -0.056 0.000 2.132 20 N HA -0.170 4.631 4.740 0.101 0.000 0.187 20 N C 1.810 177.308 175.510 -0.020 0.000 1.038 20 N CA 2.481 55.537 53.050 0.010 0.000 0.846 20 N CB -0.066 38.406 38.487 -0.025 0.000 1.012 20 N HN -0.559 7.632 8.380 -0.081 0.140 0.429 21 E N 0.220 120.381 120.200 -0.065 0.000 2.058 21 E HA -0.388 3.948 4.350 -0.023 0.000 0.194 21 E C 2.357 178.906 176.600 -0.085 0.000 0.997 21 E CA 3.118 59.485 56.400 -0.055 0.000 0.801 21 E CB 0.105 29.770 29.700 -0.059 0.000 0.746 21 E HN -0.504 7.809 8.360 -0.078 0.000 0.450 22 V N -0.496 119.293 119.914 -0.208 0.000 2.233 22 V HA -0.428 3.581 4.120 -0.186 0.000 0.247 22 V C 1.778 177.739 176.094 -0.220 0.000 1.050 22 V CA 4.334 66.449 62.300 -0.309 0.000 1.010 22 V CB -0.285 31.176 31.823 -0.604 0.000 0.637 22 V HN -0.124 7.922 8.190 -0.239 0.000 0.444 23 F N -4.487 115.434 119.950 -0.048 0.000 2.771 23 F HA -0.097 4.380 4.527 -0.084 0.000 0.299 23 F C 1.297 177.177 175.800 0.134 0.000 1.177 23 F CA 0.726 58.719 58.000 -0.011 0.000 1.450 23 F CB -1.683 37.283 39.000 -0.057 0.000 1.114 23 F HN -0.497 7.356 8.300 -0.569 0.106 0.587 24 N N 0.630 119.447 118.700 0.196 0.000 2.182 24 N HA -0.144 4.693 4.740 0.160 0.000 0.186 24 N C 1.942 177.531 175.510 0.132 0.000 1.036 24 N CA 2.560 55.694 53.050 0.140 0.000 0.850 24 N CB 0.371 38.892 38.487 0.058 0.000 1.010 24 N HN -0.600 7.682 8.380 0.086 0.149 0.432 25 K N -0.388 120.071 120.400 0.099 0.000 2.031 25 K HA -0.115 4.245 4.320 0.067 0.000 0.205 25 K C 1.301 177.984 176.600 0.138 0.000 1.049 25 K CA 1.783 58.121 56.287 0.085 0.000 0.939 25 K CB 0.094 32.622 32.500 0.047 0.000 0.717 25 K HN -0.307 7.983 8.250 0.067 0.000 0.438 26 E N -3.084 117.239 120.200 0.205 0.000 2.169 26 E HA -0.265 4.221 4.350 0.227 0.000 0.202 26 E C 0.051 176.860 176.600 0.349 0.000 1.016 26 E CA 1.538 58.137 56.400 0.331 0.000 0.817 26 E CB 0.404 30.363 29.700 0.432 0.000 0.736 26 E HN -0.535 7.923 8.360 0.164 0.000 0.462 27 G N -4.253 104.735 108.800 0.313 0.000 2.798 27 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.167 27 G HA3 -0.212 3.639 3.960 -0.183 0.000 0.167 27 G C -1.120 173.545 174.900 -0.392 0.000 1.082 27 G CA -0.345 44.722 45.100 -0.055 0.000 0.905 27 G HN -0.633 7.874 8.290 0.396 0.020 0.514 28 Y N -2.194 118.159 120.300 0.088 0.000 2.470 28 Y HA 0.070 4.644 4.550 0.040 0.000 0.341 28 Y C -1.183 174.768 175.900 0.085 0.000 1.021 28 Y CA -1.180 56.961 58.100 0.068 0.000 1.025 28 Y CB 2.962 41.450 38.460 0.046 0.000 1.266 28 Y HN -0.253 8.244 8.280 0.362 0.000 0.448 29 Q N 4.000 123.920 119.800 0.200 0.000 2.681 29 Q HA 0.305 4.740 4.340 0.158 0.000 0.222 29 Q C -0.369 175.820 176.000 0.315 0.000 1.258 29 Q CA -1.186 54.747 55.803 0.216 0.000 1.014 29 Q CB -0.728 28.150 28.738 0.232 0.000 1.384 29 Q HN 0.215 8.576 8.270 0.151 0.000 0.570 30 T N -0.027 114.679 114.554 0.253 0.000 2.913 30 T HA 0.392 5.025 4.350 0.297 -0.105 0.287 30 T C -1.079 173.816 174.700 0.326 0.000 1.008 30 T CA -1.542 60.727 62.100 0.282 0.000 1.067 30 T CB 1.366 70.349 68.868 0.192 0.000 0.996 30 T HN -0.403 7.965 8.240 0.213 0.000 0.513 31 F N 2.064 122.029 119.950 0.024 0.000 2.697 31 F HA 0.286 4.832 4.527 0.030 0.000 0.386 31 F C -1.126 174.686 175.800 0.020 0.000 1.154 31 F CA -1.703 56.311 58.000 0.023 0.000 1.108 31 F CB 3.478 42.486 39.000 0.013 0.000 1.429 31 F HN -0.254 8.215 8.300 0.439 0.095 0.509 32 Q N -1.521 118.403 119.800 0.207 0.000 2.397 32 Q HA 0.731 5.267 4.340 0.092 -0.141 0.275 32 Q C -1.459 174.611 176.000 0.117 0.000 1.090 32 Q CA -0.795 55.075 55.803 0.111 0.000 0.809 32 Q CB 4.272 33.044 28.738 0.057 0.000 1.362 32 Q HN 0.152 8.578 8.270 0.261 0.000 0.431 33 A N 1.669 124.538 122.820 0.082 0.000 2.534 33 A HA 0.519 4.885 4.320 0.076 0.000 0.300 33 A C -2.436 175.181 177.584 0.056 0.000 1.223 33 A CA 0.017 52.095 52.037 0.069 0.000 0.666 33 A CB 2.613 21.646 19.000 0.056 0.000 1.316 33 A HN 0.272 8.462 8.150 0.066 0.000 0.468 34 A N -2.489 120.359 122.820 0.048 0.000 1.663 34 A HA 0.253 4.659 4.320 0.047 -0.058 0.152 34 A C -1.530 176.074 177.584 0.034 0.000 1.634 34 A CA 0.549 52.613 52.037 0.045 0.000 1.780 34 A CB 0.823 19.854 19.000 0.051 0.000 1.649 34 A HN 0.266 8.443 8.150 0.043 0.000 1.147 35 N N 0.798 119.516 118.700 0.030 0.000 2.492 35 N HA -0.168 4.585 4.740 0.022 0.000 0.262 35 N C 1.914 177.433 175.510 0.016 0.000 1.202 35 N CA -0.561 52.503 53.050 0.022 0.000 0.926 35 N CB -0.505 37.995 38.487 0.020 0.000 1.078 35 N HN -0.408 7.992 8.380 0.033 0.000 0.454 36 G N 1.384 110.190 108.800 0.010 0.000 2.550 36 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.222 36 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.222 36 G C 0.740 175.640 174.900 0.000 0.000 1.113 36 G CA 2.143 47.245 45.100 0.002 0.000 0.748 36 G HN 0.743 9.040 8.290 0.011 0.000 0.585 37 L N 0.810 122.035 121.223 0.004 0.000 1.990 37 L HA -0.410 3.928 4.340 -0.002 0.000 0.213 37 L C 2.061 178.933 176.870 0.003 0.000 1.072 37 L CA 3.266 58.108 54.840 0.002 0.000 0.755 37 L CB -0.373 41.690 42.059 0.006 0.000 0.889 37 L HN -0.546 7.666 8.230 0.006 0.022 0.432 38 Q N -1.552 118.254 119.800 0.010 0.000 2.020 38 Q HA -0.382 3.965 4.340 0.013 0.000 0.202 38 Q C 2.185 178.188 176.000 0.006 0.000 0.982 38 Q CA 2.871 58.683 55.803 0.014 0.000 0.838 38 Q CB -0.688 28.067 28.738 0.029 0.000 0.899 38 Q HN -0.249 8.235 8.270 0.014 -0.206 0.423 39 A N -0.442 122.380 122.820 0.005 0.000 1.971 39 A HA -0.333 3.986 4.320 -0.003 0.000 0.222 39 A C 2.506 180.075 177.584 -0.026 0.000 1.182 39 A CA 2.977 55.009 52.037 -0.008 0.000 0.649 39 A CB -0.901 18.093 19.000 -0.010 0.000 0.818 39 A HN -0.586 7.570 8.150 0.010 0.000 0.458 40 L N -3.328 117.881 121.223 -0.022 0.000 2.072 40 L HA -0.425 3.893 4.340 -0.038 0.000 0.205 40 L C 1.890 178.739 176.870 -0.034 0.000 1.079 40 L CA 2.687 57.509 54.840 -0.030 0.000 0.752 40 L CB -0.550 41.496 42.059 -0.023 0.000 0.906 40 L HN -0.296 7.823 8.230 -0.014 0.102 0.436 41 D N -0.234 120.151 120.400 -0.024 0.000 2.103 41 D HA -0.327 4.298 4.640 -0.025 0.000 0.190 41 D C 2.416 178.688 176.300 -0.047 0.000 0.997 41 D CA 3.363 57.348 54.000 -0.025 0.000 0.833 41 D CB -0.084 40.711 40.800 -0.008 0.000 0.961 41 D HN -0.504 7.775 8.370 -0.015 0.081 0.447 42 I N -0.938 119.600 120.570 -0.054 0.000 2.361 42 I HA -0.443 3.651 4.170 -0.126 0.000 0.251 42 I C 2.059 178.084 176.117 -0.153 0.000 1.133 42 I CA 3.862 65.091 61.300 -0.118 0.000 1.413 42 I CB 0.071 38.002 38.000 -0.116 0.000 1.073 42 I HN -0.263 7.928 8.210 -0.032 0.000 0.424 43 V N -0.061 119.788 119.914 -0.108 0.000 2.759 43 V HA -0.421 3.622 4.120 -0.129 0.000 0.256 43 V C 1.781 177.820 176.094 -0.092 0.000 1.080 43 V CA 3.657 65.895 62.300 -0.104 0.000 1.101 43 V CB -1.036 30.742 31.823 -0.075 0.000 0.698 43 V HN -0.332 7.706 8.190 -0.079 0.104 0.477 44 T N 1.217 115.725 114.554 -0.077 0.000 3.031 44 T HA -0.093 4.222 4.350 -0.058 0.000 0.254 44 T C 1.109 175.768 174.700 -0.069 0.000 1.060 44 T CA 3.901 65.964 62.100 -0.062 0.000 1.135 44 T CB -0.077 68.764 68.868 -0.045 0.000 0.896 44 T HN -0.069 7.966 8.240 -0.073 0.161 0.472 45 K N -0.149 120.200 120.400 -0.086 0.000 2.393 45 K HA -0.001 4.281 4.320 -0.062 0.000 0.193 45 K C 1.386 177.909 176.600 -0.127 0.000 1.026 45 K CA 1.668 57.904 56.287 -0.086 0.000 1.064 45 K CB -0.227 32.229 32.500 -0.073 0.000 0.833 45 K HN -0.296 7.806 8.250 -0.093 0.092 0.521 46 E N -3.242 116.856 120.200 -0.169 0.000 2.502 46 E HA 0.097 4.342 4.350 -0.174 0.000 0.206 46 E C -0.618 175.892 176.600 -0.150 0.000 0.821 46 E CA 0.075 56.349 56.400 -0.211 0.000 1.354 46 E CB 2.057 31.514 29.700 -0.405 0.000 1.336 46 E HN -0.343 7.870 8.360 -0.156 0.054 0.675 47 R N -2.459 117.961 120.500 -0.133 0.000 3.084 47 R HA -0.278 4.129 4.340 -0.089 -0.121 0.258 47 R C -2.740 173.503 176.300 -0.095 0.000 0.914 47 R CA -0.010 56.032 56.100 -0.096 0.000 0.646 47 R CB -2.153 28.103 30.300 -0.073 0.000 1.330 47 R HN -0.629 7.430 8.270 -0.142 0.125 0.465 48 P HA 0.032 4.421 4.420 -0.083 -0.018 0.277 48 P C -1.499 175.758 177.300 -0.073 0.000 1.240 48 P CA -0.648 62.397 63.100 -0.092 0.000 0.798 48 P CB 0.777 32.412 31.700 -0.107 0.000 0.979 49 D N -1.849 118.515 120.400 -0.059 0.000 2.354 49 D HA 0.169 4.772 4.640 -0.061 0.000 0.209 49 D C -1.002 175.255 176.300 -0.073 0.000 1.015 49 D CA 1.280 55.246 54.000 -0.057 0.000 0.867 49 D CB 1.246 42.023 40.800 -0.038 0.000 0.933 49 D HN -0.045 8.296 8.370 -0.049 0.000 0.520 50 L N 0.102 121.278 121.223 -0.078 0.000 2.343 50 L HA 0.602 5.115 4.340 -0.110 -0.239 0.278 50 L C -2.358 174.451 176.870 -0.101 0.000 0.996 50 L CA -0.703 54.076 54.840 -0.102 0.000 0.831 50 L CB 2.927 44.911 42.059 -0.125 0.000 1.232 50 L HN -0.919 7.226 8.230 -0.070 0.042 0.413 51 V N 5.769 125.625 119.914 -0.097 0.000 2.444 51 V HA 0.334 4.544 4.120 -0.071 -0.132 0.294 51 V C -1.561 174.487 176.094 -0.077 0.000 1.022 51 V CA -2.020 60.232 62.300 -0.080 0.000 0.850 51 V CB 1.856 33.634 31.823 -0.075 0.000 0.992 51 V HN 0.261 8.388 8.190 -0.104 0.000 0.426 52 L N 7.099 128.286 121.223 -0.061 0.000 2.264 52 L HA 0.274 4.751 4.340 -0.055 -0.170 0.289 52 L C -1.281 175.564 176.870 -0.041 0.000 1.044 52 L CA -0.644 54.166 54.840 -0.050 0.000 0.807 52 L CB 0.673 42.707 42.059 -0.041 0.000 1.192 52 L HN 0.413 8.612 8.230 -0.052 0.000 0.425 53 L N 4.666 125.853 121.223 -0.061 0.000 2.287 53 L HA 0.248 4.573 4.340 -0.026 0.000 0.287 53 L C -2.318 174.540 176.870 -0.020 0.000 1.022 53 L CA -0.790 54.022 54.840 -0.048 0.000 0.814 53 L CB 2.958 44.970 42.059 -0.078 0.000 1.217 53 L HN 0.290 8.467 8.230 -0.089 0.000 0.420 54 D N 4.836 125.248 120.400 0.019 0.000 2.359 54 D HA 0.357 5.185 4.640 0.089 -0.135 0.230 54 D C 0.594 176.934 176.300 0.067 0.000 1.118 54 D CA -1.374 52.663 54.000 0.062 0.000 0.844 54 D CB 1.280 42.119 40.800 0.065 0.000 1.059 54 D HN -0.233 8.147 8.370 0.016 0.000 0.493 55 M N 4.640 124.299 119.600 0.099 0.000 2.659 55 M HA -0.047 4.470 4.480 0.062 0.000 0.243 55 M C 0.588 176.934 176.300 0.075 0.000 1.111 55 M CA -1.002 54.350 55.300 0.088 0.000 1.070 55 M CB -1.474 31.203 32.600 0.128 0.000 1.525 55 M HN -0.278 8.101 8.290 0.148 0.000 0.517 56 K N -2.234 118.213 120.400 0.079 0.000 2.469 56 K HA 0.091 4.447 4.320 0.059 0.000 0.201 56 K C -0.224 176.409 176.600 0.055 0.000 1.028 56 K CA -0.745 55.581 56.287 0.066 0.000 1.170 56 K CB -0.383 32.161 32.500 0.073 0.000 0.874 56 K HN -0.725 7.735 8.250 0.090 -0.156 0.507 57 I N 2.666 123.267 120.570 0.051 0.000 2.496 57 I HA 0.193 4.679 4.170 0.048 -0.287 0.285 57 I C -0.528 175.612 176.117 0.038 0.000 1.080 57 I CA -2.603 58.724 61.300 0.045 0.000 1.404 57 I CB 0.451 38.474 38.000 0.040 0.000 1.403 57 I HN -0.782 7.358 8.210 0.053 0.102 0.539 58 P HA 0.105 4.543 4.420 0.030 0.000 0.237 58 P C -1.276 176.041 177.300 0.027 0.000 1.788 58 P CA -0.065 63.053 63.100 0.031 0.000 1.061 58 P CB -1.571 30.148 31.700 0.031 0.000 1.967 59 G N 3.378 112.193 108.800 0.026 0.000 4.315 59 G HA2 -0.070 3.902 3.960 0.020 0.000 0.190 59 G HA3 -0.070 3.903 3.960 0.022 0.000 0.190 59 G C -1.810 173.101 174.900 0.019 0.000 1.222 59 G CA 0.827 45.940 45.100 0.022 0.000 1.019 59 G HN 0.259 8.529 8.290 0.027 0.036 0.362 60 M N -0.897 118.715 119.600 0.020 0.000 2.924 60 M HA 0.439 4.930 4.480 0.017 0.000 0.271 60 M C -2.636 173.676 176.300 0.020 0.000 1.280 60 M CA -1.128 54.183 55.300 0.018 0.000 0.813 60 M CB 2.494 35.102 32.600 0.014 0.000 1.658 60 M HN -0.650 7.653 8.290 0.023 0.000 0.467 61 D N -0.172 120.239 120.400 0.018 0.000 2.210 61 D HA 0.234 4.890 4.640 0.028 0.000 0.249 61 D C 0.963 177.271 176.300 0.013 0.000 1.078 61 D CA -0.336 53.677 54.000 0.021 0.000 0.875 61 D CB 1.676 42.489 40.800 0.022 0.000 1.175 61 D HN -0.017 8.362 8.370 0.016 0.000 0.440 62 G N 2.159 110.966 108.800 0.012 0.000 2.679 62 G HA2 -0.145 3.814 3.960 -0.003 0.000 0.212 62 G HA3 -0.145 3.810 3.960 -0.009 0.000 0.212 62 G C 0.608 175.500 174.900 -0.013 0.000 1.137 62 G CA 0.932 46.030 45.100 -0.003 0.000 0.787 62 G HN 0.062 8.364 8.290 0.021 0.000 0.534 63 I N 1.986 122.554 120.570 -0.004 0.000 2.113 63 I HA -0.536 3.624 4.170 -0.017 0.000 0.242 63 I C 1.495 177.604 176.117 -0.013 0.000 1.057 63 I CA 2.706 64.001 61.300 -0.008 0.000 1.314 63 I CB -0.937 37.066 38.000 0.005 0.000 1.022 63 I HN -0.125 8.021 8.210 0.008 0.069 0.408 64 E N -1.830 118.365 120.200 -0.008 0.000 2.077 64 E HA -0.301 4.042 4.350 -0.011 0.000 0.193 64 E C 2.737 179.327 176.600 -0.016 0.000 0.989 64 E CA 2.482 58.876 56.400 -0.010 0.000 0.800 64 E CB -0.805 28.892 29.700 -0.006 0.000 0.746 64 E HN -0.611 7.751 8.360 -0.003 -0.004 0.452 65 I N -0.406 120.154 120.570 -0.017 0.000 2.113 65 I HA -0.562 3.596 4.170 -0.019 0.000 0.242 65 I C 2.013 178.111 176.117 -0.031 0.000 1.064 65 I CA 3.511 64.797 61.300 -0.022 0.000 1.320 65 I CB -0.330 37.657 38.000 -0.022 0.000 1.028 65 I HN -0.585 7.545 8.210 -0.013 0.073 0.406 66 L N -1.538 119.662 121.223 -0.038 0.000 1.989 66 L HA -0.576 3.732 4.340 -0.054 0.000 0.211 66 L C 2.147 178.993 176.870 -0.040 0.000 1.071 66 L CA 3.433 58.244 54.840 -0.048 0.000 0.749 66 L CB -0.934 41.090 42.059 -0.058 0.000 0.890 66 L HN -0.198 8.010 8.230 -0.037 0.000 0.431 67 K N -1.470 118.911 120.400 -0.032 0.000 2.144 67 K HA -0.449 3.854 4.320 -0.028 0.000 0.209 67 K C 2.790 179.375 176.600 -0.026 0.000 1.047 67 K CA 3.412 59.683 56.287 -0.026 0.000 0.927 67 K CB -0.336 32.152 32.500 -0.019 0.000 0.716 67 K HN -0.707 7.525 8.250 -0.029 0.000 0.454 68 R N -2.290 118.195 120.500 -0.026 0.000 2.073 68 R HA -0.199 4.128 4.340 -0.022 0.000 0.229 68 R C 2.625 178.906 176.300 -0.031 0.000 1.120 68 R CA 1.907 57.992 56.100 -0.025 0.000 0.967 68 R CB -0.804 29.482 30.300 -0.023 0.000 0.862 68 R HN -0.395 7.749 8.270 -0.025 0.111 0.436 69 M N -0.506 119.072 119.600 -0.037 0.000 2.084 69 M HA -0.403 4.052 4.480 -0.042 0.000 0.259 69 M C 1.985 178.260 176.300 -0.042 0.000 1.072 69 M CA 4.091 59.365 55.300 -0.043 0.000 1.107 69 M CB -0.743 31.826 32.600 -0.052 0.000 1.299 69 M HN -0.088 8.091 8.290 -0.037 0.089 0.413 70 K N -2.717 117.657 120.400 -0.043 0.000 2.044 70 K HA -0.286 4.161 4.320 -0.044 -0.154 0.210 70 K C 1.767 178.347 176.600 -0.033 0.000 1.049 70 K CA 2.537 58.800 56.287 -0.040 0.000 0.927 70 K CB -0.707 31.770 32.500 -0.040 0.000 0.713 70 K HN -0.287 7.936 8.250 -0.045 0.000 0.443 71 V N -1.291 118.605 119.914 -0.029 0.000 2.370 71 V HA -0.355 3.751 4.120 -0.023 0.000 0.252 71 V C 1.617 177.696 176.094 -0.025 0.000 1.068 71 V CA 2.379 64.664 62.300 -0.025 0.000 1.061 71 V CB -0.262 31.548 31.823 -0.022 0.000 0.656 71 V HN -0.457 7.715 8.190 -0.030 0.000 0.455 72 I N -2.641 117.912 120.570 -0.028 0.000 2.233 72 I HA -0.311 3.843 4.170 -0.025 0.000 0.243 72 I C 0.553 176.652 176.117 -0.030 0.000 1.093 72 I CA 2.141 63.423 61.300 -0.029 0.000 1.380 72 I CB 0.511 38.492 38.000 -0.033 0.000 1.067 72 I HN -0.699 7.380 8.210 -0.031 0.112 0.413 73 D N -2.728 117.652 120.400 -0.033 0.000 2.613 73 D HA 0.186 4.808 4.640 -0.029 0.000 0.230 73 D C -1.136 175.142 176.300 -0.036 0.000 1.365 73 D CA -0.308 53.672 54.000 -0.033 0.000 0.976 73 D CB 1.825 42.604 40.800 -0.036 0.000 1.415 73 D HN -0.453 7.835 8.370 -0.036 0.060 0.589 74 E N 3.159 123.339 120.200 -0.033 0.000 2.333 74 E HA -0.315 4.012 4.350 -0.038 0.000 0.198 74 E C -0.343 176.233 176.600 -0.040 0.000 1.007 74 E CA 2.754 59.133 56.400 -0.035 0.000 0.845 74 E CB 0.195 29.878 29.700 -0.029 0.000 0.766 74 E HN 0.425 8.768 8.360 -0.029 0.000 0.507 75 N N -3.700 114.978 118.700 -0.038 0.000 2.597 75 N HA -0.018 4.698 4.740 -0.040 0.000 0.269 75 N C -1.260 174.220 175.510 -0.048 0.000 1.204 75 N CA -0.717 52.309 53.050 -0.039 0.000 0.947 75 N CB -0.918 37.551 38.487 -0.031 0.000 1.258 75 N HN -0.031 8.266 8.380 -0.034 0.062 0.508 76 I N -0.180 120.355 120.570 -0.058 0.000 2.382 76 I HA 0.117 4.248 4.170 -0.064 0.000 0.285 76 I C -1.897 174.166 176.117 -0.089 0.000 1.007 76 I CA -0.968 60.291 61.300 -0.068 0.000 1.142 76 I CB 1.986 39.948 38.000 -0.063 0.000 1.289 76 I HN -0.932 7.142 8.210 -0.057 0.101 0.453 77 R N 9.110 129.547 120.500 -0.105 0.000 2.288 77 R HA 0.007 4.247 4.340 -0.167 0.000 0.330 77 R C -1.709 174.503 176.300 -0.145 0.000 1.069 77 R CA 0.003 56.011 56.100 -0.153 0.000 0.941 77 R CB -0.007 30.179 30.300 -0.190 0.000 0.998 77 R HN -0.066 8.150 8.270 -0.091 0.000 0.452 78 V N 5.305 125.131 119.914 -0.146 0.000 2.376 78 V HA 0.211 4.455 4.120 -0.116 -0.194 0.287 78 V C -1.163 174.844 176.094 -0.144 0.000 1.015 78 V CA -0.966 61.258 62.300 -0.127 0.000 0.834 78 V CB 1.708 33.467 31.823 -0.107 0.000 1.001 78 V HN 0.162 8.261 8.190 -0.152 0.000 0.428 79 I N 6.586 127.083 120.570 -0.122 0.000 2.970 79 I HA 0.360 4.545 4.170 -0.145 -0.102 0.310 79 I C -0.403 175.626 176.117 -0.147 0.000 1.010 79 I CA -0.654 60.585 61.300 -0.101 0.000 1.228 79 I CB 2.104 40.133 38.000 0.048 0.000 1.433 79 I HN 0.079 8.226 8.210 -0.104 0.000 0.573 80 I N -5.056 115.363 120.570 -0.251 0.000 3.206 80 I HA 0.727 4.848 4.170 -0.293 -0.127 0.313 80 I C -1.578 174.425 176.117 -0.190 0.000 1.103 80 I CA -2.360 58.634 61.300 -0.509 0.000 0.985 80 I CB 3.645 40.866 38.000 -1.299 0.000 1.240 80 I HN 0.028 8.111 8.210 -0.213 0.000 0.464 81 M N -2.067 117.567 119.600 0.057 0.000 2.164 81 M HA 0.469 5.347 4.480 0.530 -0.080 0.260 81 M C -1.504 175.083 176.300 0.479 0.000 0.974 81 M CA -0.277 55.265 55.300 0.404 0.000 1.020 81 M CB 2.333 35.052 32.600 0.198 0.000 1.903 81 M HN 0.165 8.434 8.290 -0.035 0.000 0.469 82 T N 2.489 117.159 114.554 0.194 0.000 2.598 82 T HA 0.408 4.816 4.350 0.098 0.000 0.289 82 T C -1.664 172.950 174.700 -0.143 0.000 1.056 82 T CA -2.383 59.707 62.100 -0.016 0.000 1.088 82 T CB 2.881 71.705 68.868 -0.075 0.000 1.519 82 T HN 0.211 8.393 8.240 -0.097 0.000 0.488 83 A N 1.289 124.050 122.820 -0.098 0.000 2.603 83 A HA -0.214 4.124 4.320 0.031 0.000 0.235 83 A C -0.739 176.830 177.584 -0.026 0.000 1.035 83 A CA 1.459 53.479 52.037 -0.027 0.000 0.755 83 A CB 0.073 19.064 19.000 -0.015 0.000 0.954 83 A HN 0.273 8.380 8.150 -0.073 0.000 0.511 84 Y N 3.139 123.418 120.300 -0.035 0.000 2.596 84 Y HA -0.015 4.506 4.550 -0.049 0.000 0.316 84 Y C -0.300 175.582 175.900 -0.030 0.000 1.156 84 Y CA -0.936 57.151 58.100 -0.023 0.000 1.300 84 Y CB -0.670 37.810 38.460 0.033 0.000 1.130 84 Y HN 0.415 8.815 8.280 0.200 0.000 0.518 85 G N -0.182 108.714 108.800 0.158 0.000 2.916 85 G HA2 -0.091 3.924 3.960 0.091 0.000 0.144 85 G HA3 -0.091 3.904 3.960 0.058 0.000 0.144 85 G C -1.538 173.383 174.900 0.036 0.000 1.484 85 G CA 0.021 45.171 45.100 0.082 0.000 0.984 85 G HN -0.288 7.944 8.290 0.091 0.113 0.720 86 E N 2.675 122.887 120.200 0.020 0.000 2.877 86 E HA -0.294 4.061 4.350 0.009 0.000 0.230 86 E C -0.546 176.050 176.600 -0.007 0.000 1.126 86 E CA 0.253 56.657 56.400 0.007 0.000 0.946 86 E CB -0.584 29.120 29.700 0.006 0.000 0.965 86 E HN 0.031 8.407 8.360 0.026 0.000 0.529 87 L N 5.865 127.086 121.223 -0.002 0.000 2.536 87 L HA -0.106 4.214 4.340 -0.035 0.000 0.282 87 L C -0.300 176.571 176.870 0.001 0.000 1.174 87 L CA 0.127 54.962 54.840 -0.009 0.000 0.989 87 L CB -0.784 41.279 42.059 0.005 0.000 1.311 87 L HN -0.029 8.205 8.230 0.006 0.000 0.455 88 D N 5.358 125.757 120.400 -0.002 0.000 2.500 88 D HA 0.097 4.746 4.640 0.014 0.000 0.219 88 D C -0.046 176.274 176.300 0.033 0.000 1.137 88 D CA -0.185 53.824 54.000 0.015 0.000 0.946 88 D CB 0.172 40.980 40.800 0.014 0.000 1.022 88 D HN -0.186 8.171 8.370 -0.023 0.000 0.518 89 M N 1.143 120.763 119.600 0.033 0.000 2.976 89 M HA -0.358 4.139 4.480 0.029 0.000 0.209 89 M C -0.531 175.810 176.300 0.067 0.000 0.579 89 M CA 1.203 56.527 55.300 0.041 0.000 0.783 89 M CB -0.337 32.287 32.600 0.040 0.000 2.807 89 M HN -0.034 8.270 8.290 0.024 0.000 0.362 90 I N -0.945 119.671 120.570 0.078 0.000 2.494 90 I HA -0.268 4.040 4.170 0.230 0.000 0.250 90 I C 1.350 177.511 176.117 0.074 0.000 1.112 90 I CA 2.804 64.189 61.300 0.142 0.000 1.438 90 I CB -0.298 37.764 38.000 0.104 0.000 1.111 90 I HN -0.087 8.110 8.210 0.049 0.043 0.431 91 Q N 0.249 120.073 119.800 0.041 0.000 2.084 91 Q HA -0.278 4.075 4.340 0.022 0.000 0.202 91 Q C 2.150 178.159 176.000 0.015 0.000 0.978 91 Q CA 3.563 59.380 55.803 0.023 0.000 0.844 91 Q CB -0.392 28.356 28.738 0.017 0.000 0.898 91 Q HN 0.307 8.598 8.270 0.035 0.000 0.426 92 E N -2.405 117.805 120.200 0.015 0.000 2.112 92 E HA -0.212 4.139 4.350 0.002 0.000 0.190 92 E C 1.901 178.502 176.600 0.000 0.000 0.979 92 E CA 2.263 58.667 56.400 0.006 0.000 0.814 92 E CB -0.400 29.305 29.700 0.007 0.000 0.762 92 E HN 0.313 8.685 8.360 0.021 0.000 0.460 93 S N 0.170 115.875 115.700 0.007 0.000 2.389 93 S HA -0.431 4.029 4.470 -0.016 0.000 0.229 93 S C 1.562 176.143 174.600 -0.032 0.000 1.048 93 S CA 3.728 61.921 58.200 -0.011 0.000 1.117 93 S CB -0.298 62.901 63.200 -0.003 0.000 1.020 93 S HN -0.583 7.741 8.310 0.023 0.000 0.430 94 K N -1.129 119.252 120.400 -0.031 0.000 2.044 94 K HA -0.354 4.049 4.320 -0.072 -0.126 0.210 94 K C 2.822 179.399 176.600 -0.039 0.000 1.049 94 K CA 2.725 58.983 56.287 -0.048 0.000 0.927 94 K CB -0.857 31.620 32.500 -0.039 0.000 0.713 94 K HN -0.813 7.430 8.250 -0.012 0.000 0.443 95 E N -0.312 119.873 120.200 -0.024 0.000 2.136 95 E HA -0.314 4.024 4.350 -0.020 0.000 0.202 95 E C 1.891 178.476 176.600 -0.025 0.000 1.019 95 E CA 2.660 59.048 56.400 -0.020 0.000 0.819 95 E CB -0.274 29.419 29.700 -0.012 0.000 0.739 95 E HN -0.605 7.686 8.360 -0.016 0.059 0.458 96 L N -4.017 117.190 121.223 -0.027 0.000 2.023 96 L HA -0.136 4.189 4.340 -0.025 0.000 0.205 96 L C 1.121 177.966 176.870 -0.040 0.000 1.073 96 L CA 1.382 56.204 54.840 -0.030 0.000 0.745 96 L CB 0.891 42.933 42.059 -0.028 0.000 0.900 96 L HN -0.498 7.615 8.230 -0.026 0.101 0.435 97 G N -6.453 102.316 108.800 -0.053 0.000 4.193 97 G HA2 0.073 3.993 3.960 -0.067 0.000 0.238 97 G HA3 0.073 3.995 3.960 -0.063 0.000 0.238 97 G C -2.261 172.585 174.900 -0.090 0.000 3.770 97 G CA 0.522 45.581 45.100 -0.067 0.000 0.587 97 G HN -0.477 7.781 8.290 -0.053 0.000 0.219 98 A N 2.676 125.436 122.820 -0.100 0.000 2.530 98 A HA 0.603 5.078 4.320 -0.145 -0.242 0.279 98 A C -1.234 176.262 177.584 -0.147 0.000 1.109 98 A CA -0.908 51.051 52.037 -0.130 0.000 0.763 98 A CB 1.740 20.663 19.000 -0.128 0.000 1.257 98 A HN -0.598 7.403 8.150 -0.086 0.098 0.424 99 L N 0.478 121.575 121.223 -0.211 0.000 1.950 99 L HA -0.294 3.903 4.340 -0.239 0.000 0.233 99 L C 0.474 177.247 176.870 -0.162 0.000 1.090 99 L CA 2.467 57.143 54.840 -0.274 0.000 0.809 99 L CB -0.076 41.627 42.059 -0.593 0.000 0.905 99 L HN 0.394 8.487 8.230 -0.228 0.000 0.439 100 T N -5.269 109.184 114.554 -0.168 0.000 2.858 100 T HA 0.147 4.434 4.350 -0.106 0.000 0.285 100 T C -1.788 172.801 174.700 -0.186 0.000 1.052 100 T CA -1.075 60.923 62.100 -0.169 0.000 1.009 100 T CB 1.320 70.036 68.868 -0.255 0.000 1.241 100 T HN -0.412 7.710 8.240 -0.197 0.000 0.542 101 H N 2.649 121.525 119.070 -0.324 0.000 2.953 101 H HA 0.266 4.885 4.556 -0.152 -0.154 0.290 101 H C -0.795 174.303 175.328 -0.382 0.000 1.113 101 H CA -1.671 54.229 56.048 -0.246 0.000 1.454 101 H CB 1.181 30.857 29.762 -0.143 0.000 1.525 101 H HN 0.143 8.315 8.280 -0.179 0.000 0.505 102 F N 4.348 124.320 119.950 0.037 0.000 2.290 102 F HA -0.185 4.090 4.527 -0.421 0.000 0.282 102 F C -0.552 175.052 175.800 -0.327 0.000 1.251 102 F CA 1.779 59.641 58.000 -0.230 0.000 1.269 102 F CB 0.617 39.523 39.000 -0.156 0.000 1.455 102 F HN -0.195 8.204 8.300 0.165 0.000 0.501 103 A N -3.526 119.247 122.820 -0.078 0.000 2.588 103 A HA 0.431 4.974 4.320 0.034 -0.202 0.309 103 A C -2.098 175.653 177.584 0.279 0.000 1.173 103 A CA -0.622 51.402 52.037 -0.022 0.000 0.631 103 A CB 2.917 21.775 19.000 -0.237 0.000 1.364 103 A HN -0.067 8.155 8.150 0.119 0.000 0.526 104 K N -0.007 120.527 120.400 0.225 0.000 2.464 104 K HA 0.448 4.961 4.320 0.149 -0.103 0.253 104 K C -2.380 174.284 176.600 0.107 0.000 0.933 104 K CA -3.069 53.313 56.287 0.159 0.000 0.801 104 K CB 2.467 35.029 32.500 0.103 0.000 1.271 104 K HN 0.350 8.701 8.250 0.169 0.000 0.430 105 P HA 0.306 4.560 4.420 -0.277 0.000 0.280 105 P C -1.526 175.761 177.300 -0.023 0.000 1.244 105 P CA -0.416 62.605 63.100 -0.131 0.000 0.784 105 P CB 0.291 31.903 31.700 -0.147 0.000 0.913 106 F N -0.345 119.663 119.950 0.096 0.000 2.525 106 F HA 0.262 4.931 4.527 0.238 0.000 0.346 106 F C -1.288 174.550 175.800 0.062 0.000 1.072 106 F CA -2.445 55.632 58.000 0.129 0.000 1.033 106 F CB 1.502 40.548 39.000 0.076 0.000 1.324 106 F HN -0.377 7.191 8.300 -1.220 0.000 0.491 107 D N 0.219 120.893 120.400 0.457 0.000 2.308 107 D HA 0.221 4.953 4.640 0.153 0.000 0.242 107 D C 0.082 176.534 176.300 0.254 0.000 1.059 107 D CA -1.539 52.615 54.000 0.257 0.000 0.830 107 D CB 1.753 42.651 40.800 0.163 0.000 1.161 107 D HN -0.047 8.619 8.370 0.493 0.000 0.494 108 I N 4.034 124.711 120.570 0.178 0.000 2.657 108 I HA -0.390 3.772 4.170 -0.013 0.000 0.261 108 I C 0.753 176.856 176.117 -0.023 0.000 1.212 108 I CA 1.522 62.841 61.300 0.032 0.000 1.453 108 I CB -0.506 37.481 38.000 -0.023 0.000 1.092 108 I HN 0.540 8.834 8.210 0.141 0.000 0.452 109 D N -1.182 119.234 120.400 0.028 0.000 2.120 109 D HA -0.253 4.388 4.640 0.002 0.000 0.202 109 D C 2.291 178.619 176.300 0.046 0.000 0.972 109 D CA 3.980 57.995 54.000 0.025 0.000 0.837 109 D CB -0.421 40.402 40.800 0.038 0.000 0.989 109 D HN -0.577 7.953 8.370 0.059 -0.125 0.469 110 E N 0.289 120.546 120.200 0.095 0.000 2.204 110 E HA -0.218 4.223 4.350 0.152 0.000 0.194 110 E C 2.392 179.068 176.600 0.126 0.000 0.989 110 E CA 2.760 59.261 56.400 0.167 0.000 0.824 110 E CB -0.147 29.726 29.700 0.287 0.000 0.756 110 E HN -0.686 7.742 8.360 0.114 0.000 0.477 111 I N -1.146 119.368 120.570 -0.095 0.000 2.235 111 I HA -0.327 3.405 4.170 -0.730 0.000 0.241 111 I C 1.654 177.722 176.117 -0.082 0.000 1.085 111 I CA 2.983 64.057 61.300 -0.377 0.000 1.378 111 I CB -0.783 36.875 38.000 -0.569 0.000 1.076 111 I HN -0.148 7.998 8.210 -0.063 0.026 0.415 112 R N -1.438 119.031 120.500 -0.052 0.000 2.189 112 R HA -0.294 4.123 4.340 0.128 0.000 0.223 112 R C 2.179 178.495 176.300 0.027 0.000 1.092 112 R CA 3.389 59.500 56.100 0.019 0.000 0.989 112 R CB -0.815 29.460 30.300 -0.041 0.000 0.876 112 R HN -0.295 7.914 8.270 -0.101 0.000 0.457 113 D N 0.863 121.283 120.400 0.032 0.000 2.110 113 D HA -0.136 4.516 4.640 0.020 0.000 0.202 113 D C 1.743 178.046 176.300 0.005 0.000 0.975 113 D CA 3.011 57.029 54.000 0.029 0.000 0.839 113 D CB -0.304 40.522 40.800 0.044 0.000 0.996 113 D HN -0.291 7.960 8.370 0.031 0.138 0.464 114 A N -0.152 122.708 122.820 0.066 0.000 1.877 114 A HA -0.226 3.947 4.320 -0.245 0.000 0.216 114 A C 2.188 179.752 177.584 -0.032 0.000 1.186 114 A CA 3.136 55.163 52.037 -0.017 0.000 0.620 114 A CB -0.426 18.802 19.000 0.380 0.000 0.822 114 A HN -0.457 7.779 8.150 0.144 0.000 0.443 115 V N -1.607 118.390 119.914 0.139 0.000 2.287 115 V HA -0.534 3.762 4.120 0.294 0.000 0.248 115 V C 2.069 178.202 176.094 0.064 0.000 1.053 115 V CA 4.167 66.537 62.300 0.116 0.000 1.027 115 V CB -0.745 31.022 31.823 -0.093 0.000 0.646 115 V HN -0.214 8.064 8.190 0.147 0.000 0.447 116 K N -2.704 117.712 120.400 0.027 0.000 2.209 116 K HA -0.287 4.138 4.320 0.175 0.000 0.204 116 K C 2.204 178.828 176.600 0.041 0.000 1.048 116 K CA 2.730 59.068 56.287 0.085 0.000 0.940 116 K CB -0.483 32.066 32.500 0.083 0.000 0.729 116 K HN -0.606 7.652 8.250 0.013 0.000 0.451 117 K N -3.374 116.987 120.400 -0.065 0.000 2.365 117 K HA -0.151 4.130 4.320 -0.066 0.000 0.197 117 K C 1.730 178.239 176.600 -0.152 0.000 1.042 117 K CA 1.802 58.000 56.287 -0.149 0.000 0.987 117 K CB 0.234 32.567 32.500 -0.279 0.000 0.779 117 K HN -0.527 7.525 8.250 -0.093 0.142 0.484 118 Y N -2.018 118.311 120.300 0.048 0.000 2.226 118 Y HA -0.061 4.505 4.550 0.027 0.000 0.281 118 Y C 0.452 176.373 175.900 0.037 0.000 1.107 118 Y CA 1.479 59.598 58.100 0.033 0.000 1.109 118 Y CB 0.745 39.219 38.460 0.023 0.000 1.047 118 Y HN -0.579 7.519 8.280 -0.011 0.175 0.494 119 L N -1.234 120.135 121.223 0.243 0.000 2.312 119 L HA 0.374 4.790 4.340 0.127 0.000 0.281 119 L C -2.365 174.597 176.870 0.153 0.000 1.070 119 L CA -2.541 52.396 54.840 0.162 0.000 0.805 119 L CB 1.869 44.020 42.059 0.154 0.000 1.174 119 L HN -0.460 7.934 8.230 0.272 0.000 0.434 120 P HA 0.157 4.625 4.420 0.081 0.000 0.280 120 P C -1.601 175.725 177.300 0.044 0.000 1.244 120 P CA -0.531 62.612 63.100 0.071 0.000 0.784 120 P CB 0.464 32.189 31.700 0.041 0.000 0.913 121 L N 0.615 121.858 121.223 0.034 0.000 2.415 121 L HA 0.200 4.464 4.340 -0.126 0.000 0.256 121 L C 0.004 176.847 176.870 -0.045 0.000 1.010 121 L CA -1.511 53.284 54.840 -0.074 0.000 0.826 121 L CB 3.136 45.083 42.059 -0.187 0.000 1.405 121 L HN 0.036 8.304 8.230 0.063 0.000 0.410 122 K N 2.572 122.923 120.400 -0.082 0.000 2.473 122 K HA -0.172 4.133 4.320 -0.025 0.000 0.277 122 K C -0.742 175.855 176.600 -0.006 0.000 1.052 122 K CA 1.552 57.816 56.287 -0.039 0.000 1.114 122 K CB 0.248 32.718 32.500 -0.051 0.000 0.869 122 K HN 0.401 8.569 8.250 -0.136 0.000 0.481 123 S N 1.996 117.702 115.700 0.011 0.000 2.627 123 S HA 0.094 4.585 4.470 0.035 0.000 0.283 123 S C -0.918 173.693 174.600 0.020 0.000 1.127 123 S CA -0.778 57.439 58.200 0.028 0.000 0.863 123 S CB 1.344 64.569 63.200 0.041 0.000 1.121 123 S HN -0.017 8.297 8.310 0.005 0.000 0.479 124 N N 0.000 118.713 118.700 0.022 0.000 1.763 124 N HA 0.000 4.750 4.740 0.017 0.000 0.220 124 N CA 0.000 53.060 53.050 0.016 0.000 0.885 124 N CB 0.000 38.495 38.487 0.014 0.000 1.341 124 N HN 0.000 8.397 8.380 0.029 0.000 0.667