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 1rjh_1_A DATA FIRST_RESID 64 DATA SEQUENCE FTQTKTFHEA SEDcISRGGT LSTPQTGSEN DALYEYLRQS VGNEAEIWLG DATA SEQUENCE LNDMAAEGTW VDMTGARIAY KNWETEITAQ PDGGKTENcA VLSGAANGKW DATA SEQUENCE FDKRcRDQLP YIcQFGIV 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 64 F HA 0.000 4.429 4.527 -0.163 0.000 0.279 64 F C 0.000 175.901 175.800 0.169 0.000 0.967 64 F CA 0.000 58.017 58.000 0.029 0.000 1.383 64 F CB 0.000 39.028 39.000 0.047 0.000 1.145 65 T N 1.120 115.840 114.554 0.276 0.000 3.163 65 T HA -0.299 4.163 4.350 0.186 0.000 0.260 65 T C 0.018 174.830 174.700 0.186 0.000 1.156 65 T CA 1.241 63.457 62.100 0.193 0.000 1.072 65 T CB -0.600 68.339 68.868 0.118 0.000 0.937 65 T HN -0.052 8.330 8.240 0.236 0.000 0.528 66 Q N 1.858 121.807 119.800 0.250 0.000 2.263 66 Q HA -0.095 4.312 4.340 0.112 0.000 0.289 66 Q C -0.869 175.207 176.000 0.127 0.000 1.061 66 Q CA 0.872 56.784 55.803 0.181 0.000 0.927 66 Q CB 0.749 29.621 28.738 0.223 0.000 1.154 66 Q HN -0.408 7.964 8.270 0.306 0.082 0.378 67 T N 0.967 115.560 114.554 0.065 0.000 2.767 67 T HA 0.283 4.780 4.350 0.071 -0.105 0.284 67 T C -0.733 173.991 174.700 0.041 0.000 0.973 67 T CA -1.869 60.264 62.100 0.055 0.000 0.996 67 T CB 0.971 69.868 68.868 0.048 0.000 0.927 67 T HN -0.053 8.221 8.240 0.056 0.000 0.456 68 K N 5.449 125.900 120.400 0.085 0.000 2.571 68 K HA 0.313 4.678 4.320 0.074 0.000 0.289 68 K C -1.897 174.863 176.600 0.267 0.000 1.028 68 K CA -1.944 54.399 56.287 0.093 0.000 0.895 68 K CB 2.555 35.032 32.500 -0.039 0.000 1.534 68 K HN 0.172 8.508 8.250 0.143 0.000 0.421 69 T N -4.051 110.619 114.554 0.195 0.000 2.816 69 T HA 0.335 5.163 4.350 0.481 -0.189 0.282 69 T C 1.154 175.881 174.700 0.045 0.000 0.993 69 T CA -1.308 60.949 62.100 0.260 0.000 0.994 69 T CB 1.706 70.670 68.868 0.160 0.000 1.025 69 T HN 0.431 9.141 8.240 0.101 -0.409 0.529 70 F N 2.955 122.673 119.950 -0.387 0.000 2.095 70 F HA -0.450 2.978 4.527 -1.830 0.000 0.298 70 F C 0.682 176.203 175.800 -0.465 0.000 1.104 70 F CA 4.841 62.236 58.000 -1.009 0.000 1.232 70 F CB 0.354 38.737 39.000 -1.028 0.000 0.987 70 F HN 0.169 8.520 8.300 0.084 0.000 0.475 71 H N -0.803 118.074 119.070 -0.321 0.000 2.353 71 H HA -0.341 3.944 4.556 -0.453 0.000 0.300 71 H C 2.559 177.703 175.328 -0.307 0.000 1.090 71 H CA 3.577 59.440 56.048 -0.308 0.000 1.327 71 H CB 0.132 29.840 29.762 -0.089 0.000 1.383 71 H HN 0.334 8.676 8.280 0.104 0.000 0.508 72 E N 0.153 120.322 120.200 -0.051 0.000 2.051 72 E HA -0.442 3.894 4.350 -0.024 0.000 0.192 72 E C 1.743 178.228 176.600 -0.191 0.000 0.991 72 E CA 3.024 59.376 56.400 -0.080 0.000 0.799 72 E CB -0.226 29.443 29.700 -0.053 0.000 0.748 72 E HN -0.637 7.715 8.360 -0.012 0.000 0.449 73 A N 0.066 122.703 122.820 -0.305 0.000 1.908 73 A HA -0.369 3.751 4.320 -0.333 0.000 0.218 73 A C 2.265 179.672 177.584 -0.295 0.000 1.181 73 A CA 3.486 55.324 52.037 -0.333 0.000 0.627 73 A CB -0.649 18.121 19.000 -0.382 0.000 0.818 73 A HN 0.490 8.383 8.150 -0.313 0.070 0.445 74 S N -2.537 112.856 115.700 -0.511 0.000 2.382 74 S HA -0.283 3.970 4.470 -0.361 0.000 0.228 74 S C 1.827 176.290 174.600 -0.229 0.000 1.027 74 S CA 3.260 61.190 58.200 -0.449 0.000 0.991 74 S CB -0.554 62.221 63.200 -0.708 0.000 0.823 74 S HN 0.002 7.879 8.310 -0.704 0.011 0.469 75 E N 1.088 121.178 120.200 -0.183 0.000 2.216 75 E HA -0.020 4.282 4.350 -0.080 0.000 0.192 75 E C 1.409 177.984 176.600 -0.042 0.000 0.973 75 E CA 1.479 57.827 56.400 -0.086 0.000 0.851 75 E CB 0.303 29.976 29.700 -0.045 0.000 0.804 75 E HN -0.840 7.377 8.360 -0.216 0.013 0.477 76 D N 0.616 120.986 120.400 -0.050 0.000 2.087 76 D HA -0.295 4.340 4.640 -0.008 0.000 0.192 76 D C 1.681 178.022 176.300 0.068 0.000 0.993 76 D CA 3.694 57.688 54.000 -0.010 0.000 0.828 76 D CB 0.332 41.091 40.800 -0.069 0.000 0.968 76 D HN 0.461 8.664 8.370 -0.094 0.110 0.448 77 c N -1.432 117.257 118.600 0.147 0.000 2.413 77 c HA -0.305 4.429 4.570 0.272 0.000 0.276 77 c C 2.377 176.529 174.090 0.103 0.000 1.248 77 c CA 3.419 59.883 56.329 0.224 0.000 1.742 77 c CB -1.592 41.108 42.510 0.317 0.000 2.017 77 c HN -0.545 7.751 8.230 0.109 0.000 0.481 78 I N -0.607 119.995 120.570 0.054 0.000 2.226 78 I HA -0.258 4.249 4.170 0.036 -0.316 0.245 78 I C 2.881 179.014 176.117 0.026 0.000 1.100 78 I CA 1.998 63.315 61.300 0.028 0.000 1.374 78 I CB -0.221 37.777 38.000 -0.003 0.000 1.057 78 I HN -0.419 7.813 8.210 0.036 0.000 0.413 79 S N 0.081 115.793 115.700 0.021 0.000 2.423 79 S HA -0.225 4.252 4.470 0.011 0.000 0.231 79 S C 1.477 176.089 174.600 0.020 0.000 1.014 79 S CA 2.377 60.586 58.200 0.015 0.000 0.965 79 S CB -0.082 63.123 63.200 0.008 0.000 0.785 79 S HN 0.015 8.240 8.310 0.020 0.097 0.495 80 R N -2.221 118.299 120.500 0.033 0.000 2.280 80 R HA -0.047 4.297 4.340 0.006 0.000 0.207 80 R C 0.250 176.563 176.300 0.021 0.000 1.043 80 R CA -0.699 55.414 56.100 0.022 0.000 1.006 80 R CB -0.110 30.208 30.300 0.030 0.000 0.885 80 R HN -0.505 7.648 8.270 0.049 0.147 0.467 81 G N -1.061 107.761 108.800 0.038 0.000 2.288 81 G HA2 -0.266 3.718 3.960 0.038 0.000 0.205 81 G HA3 -0.266 3.719 3.960 0.041 0.000 0.205 81 G C -1.590 173.360 174.900 0.083 0.000 1.071 81 G CA -0.143 44.985 45.100 0.048 0.000 0.788 81 G HN -0.263 7.865 8.290 0.038 0.185 0.491 82 G N -1.855 106.993 108.800 0.080 0.000 2.490 82 G HA2 0.666 4.674 3.960 0.081 0.000 0.308 82 G HA3 0.666 4.777 3.960 0.139 -0.067 0.308 82 G C -3.353 171.586 174.900 0.066 0.000 1.286 82 G CA 0.544 45.700 45.100 0.093 0.000 0.825 82 G HN -0.763 7.565 8.290 0.063 0.000 0.479 83 T N -0.210 114.379 114.554 0.057 0.000 2.900 83 T HA 0.453 4.832 4.350 0.048 0.000 0.295 83 T C -1.205 173.528 174.700 0.055 0.000 1.044 83 T CA -2.824 59.303 62.100 0.045 0.000 0.995 83 T CB 2.172 71.052 68.868 0.021 0.000 1.072 83 T HN 0.504 8.778 8.240 0.056 0.000 0.473 84 L N 5.858 127.126 121.223 0.075 0.000 2.490 84 L HA -0.002 4.536 4.340 0.118 -0.127 0.274 84 L C 0.150 177.050 176.870 0.051 0.000 1.201 84 L CA 0.694 55.597 54.840 0.104 0.000 0.869 84 L CB 1.711 43.863 42.059 0.155 0.000 1.123 84 L HN 0.500 8.770 8.230 0.066 0.000 0.484 85 S N 6.033 121.752 115.700 0.031 0.000 2.507 85 S HA -0.090 4.351 4.470 -0.048 0.000 0.299 85 S C -0.510 174.067 174.600 -0.037 0.000 1.214 85 S CA 0.358 58.540 58.200 -0.030 0.000 1.137 85 S CB -0.132 63.024 63.200 -0.073 0.000 1.009 85 S HN 0.631 8.859 8.310 0.054 0.114 0.512 86 T N 6.705 121.228 114.554 -0.051 0.000 2.770 86 T HA 0.548 5.004 4.350 -0.142 -0.191 0.297 86 T C -2.032 172.617 174.700 -0.086 0.000 0.997 86 T CA -2.195 59.851 62.100 -0.089 0.000 0.949 86 T CB 0.850 69.686 68.868 -0.053 0.000 0.941 86 T HN -0.566 7.648 8.240 -0.042 0.000 0.457 87 P HA 0.016 4.417 4.420 -0.032 0.000 0.280 87 P C -1.299 176.031 177.300 0.051 0.000 1.300 87 P CA -0.272 62.820 63.100 -0.014 0.000 0.785 87 P CB -0.048 31.707 31.700 0.092 0.000 0.874 88 Q N 1.917 121.737 119.800 0.034 0.000 2.384 88 Q HA 0.079 4.507 4.340 0.147 0.000 0.207 88 Q C -0.257 175.796 176.000 0.088 0.000 0.904 88 Q CA 0.923 56.779 55.803 0.089 0.000 0.933 88 Q CB 1.622 30.392 28.738 0.052 0.000 1.077 88 Q HN 0.686 9.293 8.270 -0.007 -0.341 0.522 89 T N -0.912 113.614 114.554 -0.047 0.000 2.916 89 T HA 0.206 4.493 4.350 -0.104 0.000 0.292 89 T C 0.072 174.439 174.700 -0.555 0.000 1.055 89 T CA -1.793 60.197 62.100 -0.184 0.000 1.009 89 T CB 2.780 71.578 68.868 -0.116 0.000 1.118 89 T HN -0.600 7.679 8.240 -0.056 -0.072 0.497 90 G N 1.667 109.999 108.800 -0.781 0.000 2.440 90 G HA2 -0.270 2.547 3.960 -1.905 0.000 0.218 90 G HA3 -0.270 3.300 3.960 -0.649 0.000 0.218 90 G C 1.533 176.164 174.900 -0.449 0.000 1.154 90 G CA 2.233 46.747 45.100 -0.976 0.000 0.767 90 G HN 0.417 8.418 8.290 -0.482 0.000 0.552 91 S N 1.444 116.984 115.700 -0.266 0.000 2.370 91 S HA -0.327 4.066 4.470 -0.129 0.000 0.226 91 S C 2.078 176.599 174.600 -0.131 0.000 1.033 91 S CA 3.321 61.428 58.200 -0.154 0.000 1.011 91 S CB -0.303 62.831 63.200 -0.110 0.000 0.852 91 S HN 0.261 8.422 8.310 -0.248 0.000 0.457 92 E N 1.235 121.349 120.200 -0.145 0.000 2.077 92 E HA -0.290 4.008 4.350 -0.088 0.000 0.193 92 E C 2.364 178.936 176.600 -0.047 0.000 0.989 92 E CA 2.905 59.248 56.400 -0.094 0.000 0.800 92 E CB -0.291 29.359 29.700 -0.082 0.000 0.746 92 E HN 0.176 8.329 8.360 -0.181 0.098 0.452 93 N N -0.589 118.074 118.700 -0.061 0.000 2.120 93 N HA -0.280 4.581 4.740 0.203 0.000 0.188 93 N C 1.921 177.463 175.510 0.052 0.000 1.024 93 N CA 2.857 55.950 53.050 0.072 0.000 0.852 93 N CB 0.045 38.556 38.487 0.040 0.000 1.003 93 N HN -0.543 7.724 8.380 -0.189 0.000 0.424 94 D N -0.095 120.284 120.400 -0.034 0.000 2.097 94 D HA -0.315 4.337 4.640 0.021 0.000 0.195 94 D C 1.509 177.851 176.300 0.069 0.000 0.989 94 D CA 3.567 57.571 54.000 0.007 0.000 0.827 94 D CB 0.080 40.855 40.800 -0.043 0.000 0.966 94 D HN -0.084 8.217 8.370 -0.115 0.000 0.456 95 A N -0.906 121.927 122.820 0.021 0.000 1.972 95 A HA -0.196 4.149 4.320 0.040 0.000 0.219 95 A C 2.210 179.831 177.584 0.062 0.000 1.169 95 A CA 2.936 54.988 52.037 0.024 0.000 0.635 95 A CB -0.511 18.468 19.000 -0.034 0.000 0.810 95 A HN 0.218 8.250 8.150 -0.020 0.107 0.446 96 L N -1.220 120.042 121.223 0.066 0.000 2.072 96 L HA -0.302 4.064 4.340 0.044 0.000 0.205 96 L C 1.320 178.285 176.870 0.159 0.000 1.079 96 L CA 2.855 57.748 54.840 0.089 0.000 0.752 96 L CB -0.325 41.784 42.059 0.082 0.000 0.906 96 L HN -0.365 7.785 8.230 0.054 0.113 0.436 97 Y N -0.443 119.890 120.300 0.054 0.000 2.200 97 Y HA -0.514 4.064 4.550 0.048 0.000 0.290 97 Y C 1.717 177.634 175.900 0.028 0.000 1.137 97 Y CA 3.598 61.724 58.100 0.042 0.000 1.163 97 Y CB 0.111 38.589 38.460 0.030 0.000 0.988 97 Y HN -0.362 8.082 8.280 0.274 0.000 0.518 98 E N -1.711 118.570 120.200 0.135 0.000 2.150 98 E HA -0.381 3.967 4.350 -0.002 0.000 0.193 98 E C 2.182 178.779 176.600 -0.004 0.000 0.985 98 E CA 2.343 58.770 56.400 0.045 0.000 0.814 98 E CB -0.399 29.349 29.700 0.081 0.000 0.752 98 E HN -0.102 8.384 8.360 0.209 0.000 0.466 99 Y N 0.425 120.667 120.300 -0.096 0.000 2.373 99 Y HA -0.286 4.189 4.550 -0.124 0.000 0.293 99 Y C 1.784 177.585 175.900 -0.165 0.000 1.129 99 Y CA 2.698 60.716 58.100 -0.137 0.000 1.226 99 Y CB 0.116 38.477 38.460 -0.164 0.000 1.000 99 Y HN -0.309 7.861 8.280 0.166 0.209 0.549 100 L N -2.003 119.141 121.223 -0.131 0.000 1.970 100 L HA -0.447 3.794 4.340 -0.164 0.000 0.212 100 L C 2.167 178.881 176.870 -0.260 0.000 1.071 100 L CA 3.594 58.312 54.840 -0.204 0.000 0.751 100 L CB -0.997 40.918 42.059 -0.241 0.000 0.889 100 L HN -0.356 7.701 8.230 -0.062 0.136 0.432 101 R N -3.020 117.323 120.500 -0.261 0.000 2.117 101 R HA -0.324 3.972 4.340 -0.197 -0.074 0.243 101 R C 1.534 177.710 176.300 -0.206 0.000 1.143 101 R CA 2.716 58.688 56.100 -0.213 0.000 0.968 101 R CB -0.704 29.488 30.300 -0.180 0.000 0.863 101 R HN 0.331 8.434 8.270 -0.278 0.000 0.444 102 Q N -4.650 114.985 119.800 -0.275 0.000 2.222 102 Q HA 0.072 4.297 4.340 -0.190 0.000 0.206 102 Q C 0.157 175.933 176.000 -0.372 0.000 0.877 102 Q CA 0.812 56.448 55.803 -0.279 0.000 0.958 102 Q CB 0.043 28.625 28.738 -0.261 0.000 1.075 102 Q HN -0.679 7.264 8.270 -0.321 0.134 0.483 103 S N -1.279 114.190 115.700 -0.386 0.000 4.074 103 S HA 0.081 4.417 4.470 -0.223 0.000 0.220 103 S C -0.290 174.217 174.600 -0.155 0.000 1.164 103 S CA 1.657 59.656 58.200 -0.334 0.000 1.020 103 S CB 1.719 64.504 63.200 -0.693 0.000 1.299 103 S HN -0.032 7.901 8.310 -0.334 0.177 0.509 104 V N -1.214 118.604 119.914 -0.159 0.000 3.263 104 V HA 0.120 4.236 4.120 -0.007 0.000 0.248 104 V C 0.402 176.451 176.094 -0.075 0.000 1.145 104 V CA 0.067 62.331 62.300 -0.061 0.000 1.107 104 V CB 1.073 32.880 31.823 -0.027 0.000 0.797 104 V HN -0.064 7.882 8.190 -0.240 0.101 0.467 105 G N -0.676 108.052 108.800 -0.120 0.000 3.233 105 G HA2 -0.198 3.690 3.960 -0.120 0.000 0.686 105 G HA3 -0.198 3.710 3.960 -0.088 0.000 0.686 105 G C -0.414 174.395 174.900 -0.152 0.000 1.153 105 G CA -0.515 44.515 45.100 -0.117 0.000 0.853 105 G HN -0.185 7.913 8.290 -0.159 0.097 0.582 106 N N 1.249 119.835 118.700 -0.190 0.000 2.094 106 N HA -0.486 4.009 4.740 -0.408 0.000 0.191 106 N C 0.525 175.908 175.510 -0.212 0.000 1.023 106 N CA 2.757 55.633 53.050 -0.291 0.000 0.857 106 N CB 0.284 38.602 38.487 -0.282 0.000 1.013 106 N HN 0.427 8.707 8.380 -0.168 0.000 0.426 107 E N -4.858 115.267 120.200 -0.125 0.000 2.304 107 E HA -0.034 4.270 4.350 -0.069 0.005 0.212 107 E C -1.351 175.203 176.600 -0.076 0.000 1.185 107 E CA -1.128 55.223 56.400 -0.081 0.000 1.326 107 E CB -1.294 28.370 29.700 -0.060 0.000 1.283 107 E HN -0.093 8.178 8.360 -0.116 0.019 0.440 108 A N 0.885 123.657 122.820 -0.081 0.000 2.281 108 A HA 0.215 4.497 4.320 -0.065 0.000 0.329 108 A C -1.391 176.153 177.584 -0.067 0.000 1.122 108 A CA -0.857 51.140 52.037 -0.067 0.000 0.850 108 A CB 2.362 21.330 19.000 -0.054 0.000 1.207 108 A HN -0.471 7.516 8.150 -0.101 0.103 0.495 109 E N -0.422 119.727 120.200 -0.085 0.000 2.145 109 E HA 0.829 5.334 4.350 -0.089 -0.209 0.270 109 E C -0.717 175.785 176.600 -0.164 0.000 0.906 109 E CA -1.894 54.432 56.400 -0.123 0.000 0.761 109 E CB 1.524 31.124 29.700 -0.167 0.000 1.116 109 E HN 0.100 8.410 8.360 -0.083 0.000 0.408 110 I N -3.795 116.696 120.570 -0.133 0.000 2.828 110 I HA 0.626 4.877 4.170 -0.220 -0.213 0.302 110 I C -1.634 174.430 176.117 -0.088 0.000 1.101 110 I CA -3.114 58.117 61.300 -0.115 0.000 1.031 110 I CB 2.894 40.929 38.000 0.059 0.000 1.231 110 I HN 0.002 8.168 8.210 -0.072 0.000 0.427 111 W N 0.490 121.906 121.300 0.192 0.000 2.170 111 W HA 0.062 4.984 4.660 0.186 -0.151 0.336 111 W C 0.355 176.936 176.519 0.105 0.000 1.283 111 W CA -0.736 56.724 57.345 0.193 0.000 1.224 111 W CB 0.447 30.072 29.460 0.275 0.000 1.132 111 W HN -0.232 7.977 8.180 0.048 0.000 0.571 112 L N 1.804 123.198 121.223 0.284 0.000 2.592 112 L HA 0.166 4.461 4.340 -0.075 0.000 0.227 112 L C 0.576 177.424 176.870 -0.036 0.000 1.127 112 L CA -0.463 54.350 54.840 -0.045 0.000 0.884 112 L CB 0.363 42.206 42.059 -0.360 0.000 1.065 112 L HN 0.288 8.663 8.230 0.406 0.098 0.457 113 G N -2.320 106.574 108.800 0.155 0.000 2.157 113 G HA2 -0.404 3.648 3.960 0.154 0.000 0.248 113 G HA3 -0.404 3.585 3.960 0.048 0.000 0.248 113 G C -0.664 174.309 174.900 0.121 0.000 0.979 113 G CA 0.400 45.570 45.100 0.116 0.000 0.650 113 G HN 0.260 8.671 8.290 0.314 0.067 0.529 114 L N -1.203 120.132 121.223 0.186 0.000 2.375 114 L HA 0.093 4.655 4.340 0.208 -0.098 0.268 114 L C -0.561 176.549 176.870 0.400 0.000 1.058 114 L CA -0.907 54.093 54.840 0.266 0.000 0.803 114 L CB 0.937 43.195 42.059 0.333 0.000 1.212 114 L HN -0.517 7.778 8.230 0.196 0.053 0.451 115 N N 1.541 120.452 118.700 0.352 0.000 2.500 115 N HA -0.005 5.150 4.740 0.691 0.000 0.236 115 N C -0.946 174.699 175.510 0.226 0.000 1.022 115 N CA -0.653 52.618 53.050 0.368 0.000 0.935 115 N CB 1.030 39.637 38.487 0.200 0.000 1.147 115 N HN 0.620 9.069 8.380 0.295 0.108 0.512 116 D N 4.142 124.589 120.400 0.078 0.000 2.676 116 D HA 0.088 4.692 4.640 -0.061 0.000 0.239 116 D C -0.454 175.741 176.300 -0.175 0.000 1.213 116 D CA -0.548 53.407 54.000 -0.074 0.000 0.835 116 D CB -1.074 39.687 40.800 -0.066 0.000 1.009 116 D HN 0.139 8.480 8.370 -0.048 0.000 0.479 117 M N 0.448 119.996 119.600 -0.087 0.000 2.190 117 M HA -0.071 4.366 4.480 -0.072 0.000 0.194 117 M C 0.870 177.092 176.300 -0.130 0.000 0.955 117 M CA 1.012 56.268 55.300 -0.074 0.000 1.679 117 M CB 0.663 33.257 32.600 -0.010 0.000 1.027 117 M HN -0.818 7.477 8.290 -0.015 -0.014 0.816 118 A N -0.562 122.198 122.820 -0.099 0.000 2.728 118 A HA 0.015 4.250 4.320 -0.141 0.000 0.258 118 A C -1.736 175.758 177.584 -0.151 0.000 1.454 118 A CA -0.092 51.873 52.037 -0.119 0.000 1.146 118 A CB -2.243 16.710 19.000 -0.077 0.000 0.985 118 A HN 0.456 8.568 8.150 -0.063 0.000 0.603 119 A N 1.431 124.120 122.820 -0.219 0.000 3.015 119 A HA 0.148 4.367 4.320 -0.169 0.000 0.293 119 A C -1.248 176.091 177.584 -0.408 0.000 1.572 119 A CA -0.854 51.029 52.037 -0.257 0.000 1.274 119 A CB -0.653 18.213 19.000 -0.223 0.000 1.156 119 A HN -0.398 7.483 8.150 -0.246 0.121 0.562 120 E N 2.756 122.783 120.200 -0.289 0.000 2.259 120 E HA -0.061 4.051 4.350 -0.397 0.000 0.281 120 E C 0.846 177.297 176.600 -0.249 0.000 1.037 120 E CA -0.156 56.068 56.400 -0.293 0.000 0.854 120 E CB 0.180 29.767 29.700 -0.188 0.000 1.051 120 E HN -0.548 7.689 8.360 -0.204 0.000 0.409 121 G N 6.673 115.300 108.800 -0.288 0.000 5.045 121 G HA2 -0.420 3.470 3.960 -0.117 0.000 0.229 121 G HA3 -0.420 3.483 3.960 -0.095 0.000 0.229 121 G C -0.703 174.153 174.900 -0.074 0.000 1.440 121 G CA 0.760 45.772 45.100 -0.147 0.000 0.936 121 G HN 0.678 8.734 8.290 -0.392 0.000 0.690 122 T N 4.071 118.593 114.554 -0.053 0.000 2.762 122 T HA 0.111 4.586 4.350 0.209 0.000 0.303 122 T C -0.409 174.334 174.700 0.071 0.000 0.977 122 T CA -0.992 61.157 62.100 0.081 0.000 0.961 122 T CB -0.096 68.817 68.868 0.074 0.000 0.944 122 T HN -0.492 7.645 8.240 -0.087 0.051 0.481 123 W N 4.989 126.336 121.300 0.078 0.000 2.158 123 W HA -0.173 4.517 4.660 0.051 0.000 0.339 123 W C -0.501 176.067 176.519 0.080 0.000 1.294 123 W CA 0.558 57.955 57.345 0.087 0.000 1.231 123 W CB 0.279 29.839 29.460 0.166 0.000 1.143 123 W HN 0.020 8.599 8.180 0.665 0.000 0.571 124 V N 1.694 121.778 119.914 0.284 0.000 2.495 124 V HA 0.435 4.815 4.120 0.169 -0.159 0.298 124 V C -0.271 175.934 176.094 0.185 0.000 1.031 124 V CA -1.372 61.038 62.300 0.183 0.000 0.871 124 V CB 1.480 33.366 31.823 0.105 0.000 0.988 124 V HN 0.398 8.758 8.190 0.283 0.000 0.432 125 D N 6.814 127.296 120.400 0.137 0.000 2.384 125 D HA 0.298 5.127 4.640 0.117 -0.119 0.244 125 D C 2.035 178.383 176.300 0.078 0.000 1.251 125 D CA -0.307 53.754 54.000 0.102 0.000 0.961 125 D CB 0.806 41.645 40.800 0.065 0.000 1.116 125 D HN 0.939 9.267 8.370 0.124 0.116 0.484 126 M N -0.787 118.847 119.600 0.057 0.000 2.358 126 M HA -0.217 4.276 4.480 0.022 0.000 0.264 126 M C 1.398 177.711 176.300 0.021 0.000 1.064 126 M CA 2.352 57.669 55.300 0.028 0.000 1.093 126 M CB -1.341 31.268 32.600 0.015 0.000 1.401 126 M HN 0.174 8.498 8.290 0.057 0.000 0.440 127 T N -7.903 106.666 114.554 0.026 0.000 3.113 127 T HA 0.023 4.382 4.350 0.015 0.000 0.256 127 T C 1.074 175.789 174.700 0.025 0.000 1.131 127 T CA -0.167 61.946 62.100 0.021 0.000 1.074 127 T CB 0.089 68.968 68.868 0.018 0.000 0.944 127 T HN -0.579 7.639 8.240 0.033 0.042 0.516 128 G N 1.455 110.276 108.800 0.035 0.000 2.137 128 G HA2 -0.401 3.583 3.960 0.041 0.000 0.237 128 G HA3 -0.401 3.575 3.960 0.028 0.000 0.237 128 G C -1.302 173.625 174.900 0.044 0.000 1.002 128 G CA -0.285 44.837 45.100 0.037 0.000 0.702 128 G HN -0.351 7.766 8.290 0.041 0.197 0.515 129 A N -1.181 121.671 122.820 0.053 0.000 2.313 129 A HA 0.313 4.666 4.320 0.054 0.000 0.323 129 A C -2.133 175.503 177.584 0.087 0.000 1.133 129 A CA -1.449 50.624 52.037 0.060 0.000 0.847 129 A CB 2.224 21.254 19.000 0.050 0.000 1.308 129 A HN -0.452 7.698 8.150 0.054 0.032 0.475 130 R N 1.449 122.006 120.500 0.095 0.000 2.343 130 R HA 0.381 4.962 4.340 0.160 -0.145 0.320 130 R C -0.709 175.674 176.300 0.138 0.000 0.956 130 R CA -2.167 54.012 56.100 0.133 0.000 0.836 130 R CB 1.356 31.732 30.300 0.127 0.000 1.151 130 R HN 0.259 8.577 8.270 0.080 0.000 0.450 131 I N 2.753 123.423 120.570 0.167 0.000 2.948 131 I HA -0.140 4.113 4.170 0.139 0.000 0.290 131 I C -1.317 174.921 176.117 0.202 0.000 1.226 131 I CA -0.319 61.087 61.300 0.176 0.000 1.413 131 I CB -0.123 37.995 38.000 0.196 0.000 1.352 131 I HN 0.294 8.616 8.210 0.187 0.000 0.597 132 A N 2.887 125.827 122.820 0.200 0.000 2.343 132 A HA 0.112 4.534 4.320 0.170 0.000 0.223 132 A C -0.879 176.848 177.584 0.238 0.000 1.214 132 A CA -0.148 52.001 52.037 0.187 0.000 0.900 132 A CB 1.372 20.456 19.000 0.140 0.000 0.942 132 A HN 0.059 8.325 8.150 0.193 0.000 0.507 133 Y N -0.060 120.325 120.300 0.141 0.000 2.341 133 Y HA -0.036 4.545 4.550 0.051 0.000 0.340 133 Y C -1.477 174.511 175.900 0.147 0.000 0.997 133 Y CA -0.655 57.510 58.100 0.108 0.000 1.149 133 Y CB 0.916 39.441 38.460 0.109 0.000 1.171 133 Y HN -0.753 7.697 8.280 0.376 0.056 0.494 134 K N 7.668 127.837 120.400 -0.385 0.000 2.507 134 K HA 0.207 4.551 4.320 0.040 0.000 0.253 134 K C -1.763 174.421 176.600 -0.693 0.000 0.969 134 K CA -0.892 55.263 56.287 -0.221 0.000 0.908 134 K CB 0.693 33.269 32.500 0.127 0.000 1.127 134 K HN 0.250 8.197 8.250 -0.504 0.000 0.437 135 N N 4.222 122.210 118.700 -1.187 0.000 2.572 135 N HA 0.138 4.551 4.740 -0.544 0.000 0.287 135 N C -2.329 172.484 175.510 -1.162 0.000 1.136 135 N CA 0.184 52.613 53.050 -1.036 0.000 0.900 135 N CB 2.188 39.998 38.487 -1.129 0.000 1.484 135 N HN 0.167 7.564 8.380 -1.639 0.000 0.526 136 W N 1.169 122.254 121.300 -0.358 0.000 3.033 136 W HA 0.312 4.837 4.660 -0.225 0.000 0.336 136 W C -1.240 175.136 176.519 -0.237 0.000 1.173 136 W CA -1.302 55.903 57.345 -0.233 0.000 1.185 136 W CB 2.337 31.731 29.460 -0.110 0.000 1.425 136 W HN -0.146 8.015 8.180 -0.032 0.000 0.536 137 E N 0.524 120.669 120.200 -0.092 0.000 2.216 137 E HA 0.067 4.362 4.350 -0.092 0.000 0.192 137 E C 0.905 177.346 176.600 -0.265 0.000 0.973 137 E CA 1.255 57.534 56.400 -0.202 0.000 0.851 137 E CB 1.171 30.729 29.700 -0.237 0.000 0.804 137 E HN 0.225 8.506 8.360 -0.131 0.000 0.477 138 T N -3.464 110.877 114.554 -0.356 0.000 3.214 138 T HA 0.065 4.298 4.350 -0.195 0.000 0.264 138 T C -0.862 173.774 174.700 -0.105 0.000 1.012 138 T CA -0.693 61.256 62.100 -0.252 0.000 0.901 138 T CB 0.045 68.706 68.868 -0.344 0.000 1.070 138 T HN -0.527 7.496 8.240 -0.362 0.000 0.561 139 E N 2.061 122.228 120.200 -0.055 0.000 2.081 139 E HA -0.085 4.158 4.350 -0.179 0.000 0.270 139 E C -1.439 175.115 176.600 -0.078 0.000 1.180 139 E CA 0.213 56.548 56.400 -0.108 0.000 0.926 139 E CB -0.074 29.560 29.700 -0.110 0.000 1.035 139 E HN -0.200 8.088 8.360 -0.005 0.069 0.418 140 I N 5.212 125.735 120.570 -0.078 0.000 2.412 140 I HA 0.297 4.440 4.170 -0.045 0.000 0.296 140 I C 0.089 176.171 176.117 -0.058 0.000 0.987 140 I CA -0.377 60.891 61.300 -0.054 0.000 1.180 140 I CB 1.512 39.488 38.000 -0.039 0.000 1.340 140 I HN -0.104 8.052 8.210 -0.089 0.000 0.455 141 T N 6.370 120.897 114.554 -0.045 0.000 2.990 141 T HA 0.063 4.381 4.350 -0.054 0.000 0.249 141 T C 0.139 174.817 174.700 -0.037 0.000 1.039 141 T CA -0.049 62.025 62.100 -0.044 0.000 1.036 141 T CB 0.312 69.159 68.868 -0.035 0.000 0.994 141 T HN 0.243 8.460 8.240 -0.037 0.000 0.489 142 A N 4.718 127.520 122.820 -0.030 0.000 2.437 142 A HA 0.121 4.426 4.320 -0.024 0.000 0.303 142 A C -0.835 176.734 177.584 -0.025 0.000 1.324 142 A CA -0.550 51.473 52.037 -0.024 0.000 0.983 142 A CB -0.495 18.494 19.000 -0.018 0.000 1.142 142 A HN -0.203 7.929 8.150 -0.029 0.000 0.541 143 Q N 5.708 125.491 119.800 -0.028 0.000 2.297 143 Q HA 0.081 4.403 4.340 -0.031 0.000 0.267 143 Q C -1.100 174.887 176.000 -0.020 0.000 1.006 143 Q CA -1.756 54.030 55.803 -0.028 0.000 0.896 143 Q CB -0.151 28.567 28.738 -0.033 0.000 1.186 143 Q HN 0.095 8.347 8.270 -0.029 0.000 0.392 144 P HA -0.163 4.251 4.420 -0.009 0.000 0.210 144 P C -0.268 177.025 177.300 -0.011 0.000 1.192 144 P CA 1.585 64.679 63.100 -0.011 0.000 0.913 144 P CB -0.034 31.662 31.700 -0.007 0.000 0.774 145 D N -4.401 115.992 120.400 -0.012 0.000 2.379 145 D HA -0.015 4.620 4.640 -0.009 0.000 0.218 145 D C 0.747 177.038 176.300 -0.015 0.000 1.006 145 D CA 1.625 55.618 54.000 -0.011 0.000 0.893 145 D CB 1.153 41.948 40.800 -0.009 0.000 1.019 145 D HN 0.219 8.581 8.370 -0.013 0.000 0.503 146 G N -2.881 105.908 108.800 -0.019 0.000 2.321 146 G HA2 -0.172 4.001 3.960 -0.026 0.000 0.174 146 G HA3 -0.172 3.775 3.960 -0.021 0.000 0.174 146 G C -0.628 174.255 174.900 -0.028 0.000 1.008 146 G CA -0.418 44.668 45.100 -0.023 0.000 0.739 146 G HN -0.026 8.252 8.290 -0.020 0.000 0.502 147 G N -1.399 107.384 108.800 -0.028 0.000 3.442 147 G HA2 -0.186 3.749 3.960 -0.043 0.000 0.224 147 G HA3 -0.186 3.754 3.960 -0.034 0.000 0.224 147 G C -1.863 173.020 174.900 -0.027 0.000 0.988 147 G CA 0.280 45.360 45.100 -0.034 0.000 1.133 147 G HN -0.314 8.391 8.290 -0.024 -0.430 0.659 148 K N 2.387 122.775 120.400 -0.020 0.000 2.228 148 K HA -0.004 4.309 4.320 -0.011 0.000 0.284 148 K C 0.070 176.661 176.600 -0.015 0.000 1.088 148 K CA -0.774 55.506 56.287 -0.013 0.000 0.941 148 K CB -1.370 31.127 32.500 -0.005 0.000 1.158 148 K HN 0.023 8.679 8.250 -0.020 -0.418 0.438 149 T N 5.689 120.232 114.554 -0.018 0.000 2.747 149 T HA 0.145 4.477 4.350 -0.031 0.000 0.301 149 T C -0.603 174.093 174.700 -0.006 0.000 0.952 149 T CA -0.192 61.893 62.100 -0.024 0.000 0.983 149 T CB 0.057 68.901 68.868 -0.040 0.000 0.930 149 T HN 0.200 8.430 8.240 -0.016 0.000 0.494 150 E N 6.552 126.755 120.200 0.006 0.000 2.795 150 E HA 0.157 4.525 4.350 0.029 0.000 0.226 150 E C -1.972 174.654 176.600 0.044 0.000 1.088 150 E CA -0.410 56.008 56.400 0.030 0.000 0.812 150 E CB 0.435 30.162 29.700 0.044 0.000 1.328 150 E HN 0.307 8.667 8.360 0.002 0.000 0.410 151 N N 1.162 119.880 118.700 0.029 0.000 2.371 151 N HA 0.071 4.874 4.740 0.105 0.000 0.291 151 N C -2.255 173.283 175.510 0.046 0.000 1.053 151 N CA 0.393 53.474 53.050 0.051 0.000 0.870 151 N CB 1.738 40.212 38.487 -0.021 0.000 1.503 151 N HN -0.113 8.271 8.380 0.008 0.000 0.485 152 c N 3.574 122.266 118.600 0.153 0.000 2.871 152 c HA 0.074 4.897 4.570 -0.100 -0.314 0.378 152 c C -2.195 172.087 174.090 0.321 0.000 1.052 152 c CA -0.873 55.532 56.329 0.126 0.000 1.250 152 c CB 2.956 45.595 42.510 0.214 0.000 1.689 152 c HN 0.427 8.791 8.230 0.222 0.000 0.506 153 A N 7.560 130.568 122.820 0.314 0.000 2.410 153 A HA 0.385 4.868 4.320 0.271 0.000 0.292 153 A C -1.592 176.232 177.584 0.400 0.000 1.232 153 A CA -0.506 51.714 52.037 0.304 0.000 0.893 153 A CB 0.119 19.225 19.000 0.178 0.000 1.131 153 A HN 1.013 9.745 8.150 0.129 -0.504 0.530 154 V N 5.432 125.537 119.914 0.319 0.000 2.914 154 V HA 0.668 5.057 4.120 0.218 -0.139 0.314 154 V C -1.745 174.476 176.094 0.212 0.000 1.084 154 V CA -1.415 61.018 62.300 0.222 0.000 0.963 154 V CB 4.651 36.543 31.823 0.115 0.000 1.025 154 V HN 0.726 9.114 8.190 0.330 0.000 0.432 155 L N 3.162 124.472 121.223 0.146 0.000 2.305 155 L HA 0.457 5.022 4.340 0.375 0.000 0.284 155 L C -2.136 174.823 176.870 0.148 0.000 1.013 155 L CA -1.244 53.734 54.840 0.230 0.000 0.819 155 L CB 2.768 44.954 42.059 0.212 0.000 1.227 155 L HN 1.127 9.289 8.230 0.075 0.113 0.417 156 S N 5.859 121.653 115.700 0.156 0.000 2.488 156 S HA 0.384 4.938 4.470 -0.055 -0.117 0.310 156 S C 0.583 175.207 174.600 0.040 0.000 1.093 156 S CA -1.929 56.244 58.200 -0.045 0.000 1.129 156 S CB 0.438 63.377 63.200 -0.434 0.000 0.989 156 S HN -0.171 8.322 8.310 0.305 0.000 0.479 157 G N 4.987 113.836 108.800 0.082 0.000 2.484 157 G HA2 -0.128 4.132 3.960 0.500 0.000 0.218 157 G HA3 -0.128 4.093 3.960 0.034 -0.240 0.218 157 G C -0.482 174.483 174.900 0.108 0.000 1.130 157 G CA 1.289 46.502 45.100 0.189 0.000 0.784 157 G HN -0.056 8.252 8.290 0.032 0.000 0.543 158 A N -1.542 121.267 122.820 -0.017 0.000 2.066 158 A HA -0.198 4.111 4.320 -0.019 0.000 0.218 158 A C 0.446 177.994 177.584 -0.060 0.000 1.157 158 A CA 1.549 53.560 52.037 -0.044 0.000 0.670 158 A CB -0.525 18.427 19.000 -0.080 0.000 0.804 158 A HN -0.365 7.724 8.150 -0.051 0.030 0.453 159 A N -2.770 119.973 122.820 -0.129 0.000 1.855 159 A HA -0.134 4.093 4.320 -0.155 0.000 0.213 159 A C 0.384 177.971 177.584 0.006 0.000 1.195 159 A CA 1.920 53.855 52.037 -0.170 0.000 0.610 159 A CB 0.676 19.326 19.000 -0.582 0.000 0.837 159 A HN -0.333 7.572 8.150 -0.150 0.155 0.444 160 N N -6.709 112.031 118.700 0.066 0.000 2.454 160 N HA -0.062 4.709 4.740 0.052 0.000 0.321 160 N C -0.331 175.160 175.510 -0.032 0.000 0.690 160 N CA 0.892 53.976 53.050 0.056 0.000 0.556 160 N CB 1.826 40.355 38.487 0.070 0.000 2.430 160 N HN -0.581 7.847 8.380 0.080 0.000 1.189 161 G N -0.212 108.604 108.800 0.026 0.000 2.370 161 G HA2 -0.231 3.801 3.960 0.119 0.000 0.174 161 G HA3 -0.231 3.348 3.960 -0.636 0.000 0.174 161 G C -1.699 173.161 174.900 -0.067 0.000 1.002 161 G CA -0.134 44.870 45.100 -0.161 0.000 0.730 161 G HN -0.443 7.926 8.290 0.131 0.000 0.497 162 K N -0.876 119.546 120.400 0.035 0.000 2.090 162 K HA 0.158 4.270 4.320 -0.348 0.000 0.250 162 K C -0.354 176.386 176.600 0.233 0.000 1.004 162 K CA -0.933 55.323 56.287 -0.051 0.000 0.919 162 K CB 1.343 33.827 32.500 -0.026 0.000 1.045 162 K HN -0.512 7.811 8.250 0.122 0.000 0.471 163 W N -2.371 118.919 121.300 -0.017 0.000 2.202 163 W HA 0.025 4.827 4.660 0.109 -0.077 0.332 163 W C 0.057 176.726 176.519 0.250 0.000 1.263 163 W CA -0.930 56.429 57.345 0.024 0.000 1.223 163 W CB 0.013 29.190 29.460 -0.471 0.000 1.128 163 W HN -0.370 7.519 8.180 -0.484 0.000 0.573 164 F N -1.347 118.826 119.950 0.372 0.000 2.922 164 F HA 0.592 5.304 4.527 0.307 0.000 0.345 164 F C -1.482 174.481 175.800 0.273 0.000 1.209 164 F CA -1.672 56.499 58.000 0.286 0.000 1.018 164 F CB 4.886 43.994 39.000 0.180 0.000 1.472 164 F HN 1.112 9.650 8.300 0.592 0.117 0.521 165 D N -2.448 118.227 120.400 0.458 0.000 2.645 165 D HA 1.001 6.152 4.640 0.336 -0.309 0.228 165 D C -1.283 175.187 176.300 0.283 0.000 1.148 165 D CA -1.662 52.535 54.000 0.330 0.000 0.860 165 D CB 3.643 44.594 40.800 0.251 0.000 1.548 165 D HN -0.023 8.698 8.370 0.586 0.000 0.460 166 K N -1.409 119.137 120.400 0.243 0.000 2.308 166 K HA 0.411 4.830 4.320 0.165 0.000 0.268 166 K C -1.363 175.364 176.600 0.212 0.000 0.992 166 K CA -1.512 54.887 56.287 0.187 0.000 0.836 166 K CB 4.020 36.583 32.500 0.105 0.000 1.507 166 K HN -0.277 8.142 8.250 0.281 0.000 0.394 167 R N -0.699 119.917 120.500 0.194 0.000 2.308 167 R HA 0.191 4.632 4.340 0.169 0.000 0.305 167 R C 1.275 177.775 176.300 0.334 0.000 1.053 167 R CA -0.541 55.680 56.100 0.202 0.000 0.957 167 R CB 0.467 30.855 30.300 0.146 0.000 1.022 167 R HN -0.126 8.378 8.270 0.154 -0.142 0.461 168 c N 2.481 121.248 118.600 0.277 0.000 2.449 168 c HA -0.107 4.759 4.570 0.494 0.000 0.283 168 c C 0.671 174.949 174.090 0.313 0.000 1.453 168 c CA 1.430 57.937 56.329 0.296 0.000 1.779 168 c CB -1.288 41.264 42.510 0.072 0.000 1.779 168 c HN 0.804 9.141 8.230 0.178 0.000 0.546 169 R N -2.987 117.662 120.500 0.248 0.000 2.359 169 R HA 0.095 4.551 4.340 0.193 0.000 0.231 169 R C -1.276 175.151 176.300 0.212 0.000 0.913 169 R CA -0.377 55.842 56.100 0.197 0.000 1.075 169 R CB -0.072 30.303 30.300 0.125 0.000 1.087 169 R HN -0.162 8.177 8.270 0.216 0.060 0.515 170 D N 1.213 121.779 120.400 0.276 0.000 2.308 170 D HA 0.018 4.742 4.640 0.141 0.000 0.251 170 D C -0.689 175.757 176.300 0.245 0.000 1.127 170 D CA 0.515 54.636 54.000 0.202 0.000 0.876 170 D CB 0.955 41.834 40.800 0.131 0.000 1.176 170 D HN -0.372 8.027 8.370 0.353 0.183 0.446 171 Q N 2.262 122.151 119.800 0.147 0.000 2.490 171 Q HA 0.016 4.625 4.340 0.223 -0.136 0.226 171 Q C -0.742 175.296 176.000 0.063 0.000 1.132 171 Q CA -0.196 55.690 55.803 0.138 0.000 0.928 171 Q CB -0.389 28.405 28.738 0.093 0.000 1.299 171 Q HN 0.323 8.656 8.270 0.106 0.000 0.528 172 L N -0.520 120.715 121.223 0.019 0.000 2.303 172 L HA 0.656 4.966 4.340 -0.050 0.000 0.266 172 L C -2.620 174.221 176.870 -0.048 0.000 1.011 172 L CA -3.565 51.213 54.840 -0.104 0.000 0.818 172 L CB -0.116 41.755 42.059 -0.313 0.000 1.326 172 L HN -0.388 7.905 8.230 0.104 0.000 0.435 173 P HA 0.739 5.539 4.420 0.246 -0.232 0.274 173 P C -0.946 176.538 177.300 0.306 0.000 1.264 173 P CA -0.412 62.795 63.100 0.178 0.000 0.795 173 P CB 0.590 32.380 31.700 0.151 0.000 1.064 174 Y N -6.592 113.815 120.300 0.178 0.000 2.656 174 Y HA 0.356 5.025 4.550 0.198 0.000 0.334 174 Y C -3.022 173.087 175.900 0.349 0.000 1.179 174 Y CA -2.466 55.787 58.100 0.255 0.000 1.050 174 Y CB 1.781 40.454 38.460 0.354 0.000 1.308 174 Y HN 0.534 9.245 8.280 0.718 0.000 0.456 175 I N -1.887 118.782 120.570 0.165 0.000 2.545 175 I HA 0.280 4.779 4.170 0.548 0.000 0.292 175 I C -1.578 174.588 176.117 0.083 0.000 1.040 175 I CA -1.529 59.872 61.300 0.167 0.000 1.068 175 I CB 3.991 42.007 38.000 0.027 0.000 1.251 175 I HN 0.433 8.797 8.210 0.257 0.000 0.424 176 c N 5.444 124.182 118.600 0.229 0.000 2.561 176 c HA 0.450 5.228 4.570 0.068 -0.168 0.319 176 c C -0.706 173.471 174.090 0.144 0.000 1.198 176 c CA -1.106 55.305 56.329 0.136 0.000 1.665 176 c CB 3.055 45.604 42.510 0.064 0.000 2.258 176 c HN 0.618 9.274 8.230 0.709 0.000 0.493 177 Q N 2.348 122.156 119.800 0.013 0.000 2.360 177 Q HA 0.406 4.569 4.340 -0.294 0.000 0.254 177 Q C -1.209 174.751 176.000 -0.065 0.000 0.975 177 Q CA -1.709 54.012 55.803 -0.137 0.000 0.912 177 Q CB 0.287 28.943 28.738 -0.136 0.000 1.212 177 Q HN 1.174 9.349 8.270 0.023 0.110 0.452 178 F N 2.466 122.421 119.950 0.007 0.000 2.432 178 F HA 0.379 4.906 4.527 -0.000 0.000 0.329 178 F C -0.568 175.231 175.800 -0.000 0.000 1.076 178 F CA -2.084 55.918 58.000 0.003 0.000 1.018 178 F CB 1.744 40.746 39.000 0.003 0.000 1.201 178 F HN 0.321 8.036 8.300 -0.975 0.000 0.489 179 G N 0.960 109.889 108.800 0.215 0.000 3.078 179 G HA2 0.140 4.197 3.960 0.163 0.000 0.131 179 G HA3 0.140 4.133 3.960 0.055 0.000 0.131 179 G C -2.245 172.717 174.900 0.104 0.000 1.219 179 G CA 0.789 45.965 45.100 0.128 0.000 1.319 179 G HN 0.106 8.529 8.290 0.222 0.000 0.653 180 I N -1.531 119.074 120.570 0.059 0.000 4.505 180 I HA 0.248 4.448 4.170 0.049 0.000 0.294 180 I C -2.024 174.111 176.117 0.030 0.000 1.144 180 I CA 0.274 61.600 61.300 0.044 0.000 1.325 180 I CB 1.938 39.960 38.000 0.036 0.000 1.663 180 I HN -0.106 8.130 8.210 0.044 0.000 0.454 181 V N 0.000 119.928 119.914 0.023 0.000 2.409 181 V HA 0.000 4.129 4.120 0.015 0.000 0.244 181 V CA 0.000 62.309 62.300 0.015 0.000 1.235 181 V CB 0.000 31.831 31.823 0.014 0.000 1.184 181 V HN 0.000 8.203 8.190 0.022 0.000 0.556