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 1it4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APADKPQVLA SFTQTSASSQ NAWLAANRNQ SAWAAYEFDW STDLcTQAPD DATA SEQUENCE NPFGFPFNTA cARHDFGYRN YKAAGSFDAN KSRIDSAFYE DMKRVcTGYT DATA SEQUENCE GEKNTAcNST AWTYYQAVKI FG 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 A HA 0.000 4.204 4.320 -0.194 0.000 0.244 1 A C 0.000 177.480 177.584 -0.174 0.000 1.274 1 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 1 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 2 P HA 0.128 4.436 4.420 -0.187 0.000 0.269 2 P C 0.046 177.281 177.300 -0.108 0.000 1.209 2 P CA -0.755 62.194 63.100 -0.253 0.000 0.776 2 P CB 0.595 31.984 31.700 -0.519 0.000 0.876 3 A N 2.628 125.418 122.820 -0.050 0.000 2.121 3 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 3 A C -0.138 177.474 177.584 0.047 0.000 1.154 3 A CA 1.961 53.997 52.037 -0.002 0.000 0.679 3 A CB -0.055 18.945 19.000 -0.000 0.000 0.795 3 A HN 0.278 8.392 8.150 -0.060 0.000 0.458 4 D N -4.563 115.894 120.400 0.096 0.000 2.325 4 D HA -0.022 4.685 4.640 0.111 0.000 0.225 4 D C 0.781 177.225 176.300 0.239 0.000 1.096 4 D CA -0.377 53.718 54.000 0.158 0.000 0.844 4 D CB -0.639 40.276 40.800 0.191 0.000 0.925 4 D HN -0.142 8.260 8.370 0.076 0.014 0.513 5 K N 1.403 121.946 120.400 0.237 0.000 2.032 5 K HA -0.216 4.414 4.320 0.517 0.000 0.209 5 K C -0.963 175.739 176.600 0.171 0.000 1.048 5 K CA 4.960 61.420 56.287 0.289 0.000 0.927 5 K CB -1.393 31.198 32.500 0.151 0.000 0.712 5 K HN -0.393 7.750 8.250 0.143 0.193 0.441 6 P HA -0.193 4.253 4.420 0.043 0.000 0.218 6 P C 1.555 178.897 177.300 0.070 0.000 1.148 6 P CA 2.917 66.061 63.100 0.073 0.000 0.822 6 P CB -0.396 31.347 31.700 0.071 0.000 0.784 7 Q N -2.830 117.012 119.800 0.070 0.000 2.123 7 Q HA -0.267 4.100 4.340 0.045 0.000 0.199 7 Q C 2.415 178.394 176.000 -0.034 0.000 0.966 7 Q CA 3.274 59.101 55.803 0.040 0.000 0.845 7 Q CB -0.433 28.337 28.738 0.053 0.000 0.907 7 Q HN -0.519 7.666 8.270 0.093 0.141 0.439 8 V N 1.709 121.592 119.914 -0.051 0.000 2.307 8 V HA -0.393 3.480 4.120 -0.412 0.000 0.245 8 V C 2.593 178.400 176.094 -0.479 0.000 1.045 8 V CA 4.003 66.110 62.300 -0.322 0.000 1.024 8 V CB -0.137 31.514 31.823 -0.288 0.000 0.651 8 V HN 0.280 8.505 8.190 0.059 0.000 0.449 9 L N 0.571 121.712 121.223 -0.136 0.000 2.042 9 L HA -0.354 3.860 4.340 -0.211 0.000 0.210 9 L C 0.698 177.558 176.870 -0.015 0.000 1.076 9 L CA 2.962 57.729 54.840 -0.122 0.000 0.749 9 L CB -0.855 41.127 42.059 -0.127 0.000 0.893 9 L HN 0.459 8.589 8.230 0.018 0.111 0.432 10 A N -1.975 120.879 122.820 0.055 0.000 1.933 10 A HA -0.139 4.353 4.320 0.286 0.000 0.218 10 A C 2.661 180.291 177.584 0.077 0.000 1.175 10 A CA 2.815 54.941 52.037 0.148 0.000 0.628 10 A CB -0.623 18.456 19.000 0.132 0.000 0.814 10 A HN 0.051 8.142 8.150 0.023 0.073 0.444 11 S N 0.100 115.778 115.700 -0.036 0.000 2.447 11 S HA -0.200 4.294 4.470 0.039 0.000 0.233 11 S C 1.729 176.401 174.600 0.119 0.000 1.006 11 S CA 2.955 61.144 58.200 -0.018 0.000 0.957 11 S CB -0.207 62.924 63.200 -0.115 0.000 0.773 11 S HN 0.056 8.124 8.310 -0.099 0.183 0.507 12 F N 0.512 120.464 119.950 0.003 0.000 2.765 12 F HA 0.307 4.845 4.527 0.020 0.000 0.302 12 F C -0.037 175.771 175.800 0.013 0.000 1.111 12 F CA -0.771 57.231 58.000 0.003 0.000 1.359 12 F CB -0.452 38.511 39.000 -0.061 0.000 1.097 12 F HN -0.424 7.735 8.300 -0.056 0.108 0.577 13 T N -4.640 110.044 114.554 0.217 0.000 3.442 13 T HA 0.227 4.622 4.350 0.075 0.000 0.295 13 T C -0.635 174.128 174.700 0.106 0.000 1.007 13 T CA -1.715 60.476 62.100 0.150 0.000 0.962 13 T CB 0.595 69.618 68.868 0.258 0.000 1.187 13 T HN -0.444 7.736 8.240 0.213 0.188 0.490 14 Q N 2.999 122.854 119.800 0.091 0.000 2.249 14 Q HA 0.175 4.545 4.340 0.050 0.000 0.226 14 Q C 0.794 176.820 176.000 0.043 0.000 0.983 14 Q CA -1.066 54.773 55.803 0.061 0.000 0.930 14 Q CB 0.904 29.677 28.738 0.058 0.000 1.193 14 Q HN 0.152 8.489 8.270 0.111 0.000 0.508 15 T N -3.894 110.675 114.554 0.027 0.000 3.085 15 T HA -0.241 4.114 4.350 0.008 0.000 0.263 15 T C 0.425 175.124 174.700 -0.001 0.000 1.127 15 T CA 1.522 63.627 62.100 0.008 0.000 1.103 15 T CB -0.098 68.767 68.868 -0.005 0.000 0.921 15 T HN 0.300 8.555 8.240 0.025 0.000 0.510 16 S N -0.452 115.256 115.700 0.013 0.000 2.603 16 S HA 0.035 4.501 4.470 -0.007 0.000 0.268 16 S C 1.034 175.645 174.600 0.017 0.000 1.317 16 S CA -1.254 56.952 58.200 0.010 0.000 1.012 16 S CB 2.295 65.507 63.200 0.019 0.000 0.926 16 S HN -0.636 7.643 8.310 0.023 0.045 0.539 17 A N 4.134 126.960 122.820 0.009 0.000 1.908 17 A HA -0.275 4.057 4.320 0.020 0.000 0.218 17 A C 1.755 179.361 177.584 0.037 0.000 1.181 17 A CA 2.814 54.862 52.037 0.018 0.000 0.627 17 A CB -0.760 18.244 19.000 0.007 0.000 0.818 17 A HN 0.665 8.815 8.150 -0.001 0.000 0.445 18 S N -2.921 112.802 115.700 0.038 0.000 2.423 18 S HA -0.193 4.307 4.470 0.049 0.000 0.231 18 S C 2.253 176.899 174.600 0.077 0.000 1.014 18 S CA 3.396 61.628 58.200 0.052 0.000 0.965 18 S CB -0.759 62.469 63.200 0.048 0.000 0.785 18 S HN 0.034 8.362 8.310 0.029 0.000 0.495 19 S N 3.910 119.659 115.700 0.082 0.000 2.355 19 S HA -0.292 4.270 4.470 0.152 0.000 0.222 19 S C 1.772 176.454 174.600 0.136 0.000 1.031 19 S CA 3.005 61.277 58.200 0.121 0.000 0.993 19 S CB -0.206 63.056 63.200 0.104 0.000 0.859 19 S HN -0.631 7.584 8.310 0.062 0.132 0.453 20 Q N 1.782 121.644 119.800 0.103 0.000 2.152 20 Q HA -0.405 4.031 4.340 0.159 0.000 0.206 20 Q C 2.211 178.301 176.000 0.151 0.000 0.985 20 Q CA 3.456 59.337 55.803 0.131 0.000 0.863 20 Q CB -0.111 28.678 28.738 0.085 0.000 0.904 20 Q HN 0.053 8.368 8.270 0.074 0.000 0.422 21 N N -0.425 118.329 118.700 0.090 0.000 2.216 21 N HA -0.215 4.549 4.740 0.041 0.000 0.183 21 N C 1.997 177.517 175.510 0.017 0.000 1.017 21 N CA 2.542 55.621 53.050 0.049 0.000 0.861 21 N CB -0.590 37.920 38.487 0.038 0.000 0.986 21 N HN 0.210 8.638 8.380 0.078 -0.001 0.428 22 A N 0.492 123.348 122.820 0.061 0.000 1.933 22 A HA -0.206 4.143 4.320 0.048 0.000 0.218 22 A C 1.784 179.257 177.584 -0.185 0.000 1.175 22 A CA 2.970 55.040 52.037 0.054 0.000 0.628 22 A CB -0.707 18.417 19.000 0.207 0.000 0.814 22 A HN 0.101 8.127 8.150 0.093 0.179 0.444 23 W N -0.127 120.950 121.300 -0.372 0.000 2.388 23 W HA -0.337 3.412 4.660 -1.519 0.000 0.294 23 W C 1.144 177.357 176.519 -0.511 0.000 1.212 23 W CA 4.758 61.646 57.345 -0.761 0.000 1.271 23 W CB 0.066 29.183 29.460 -0.572 0.000 1.126 23 W HN 0.045 8.212 8.180 0.105 0.075 0.535 24 L N -2.205 118.805 121.223 -0.354 0.000 2.083 24 L HA -0.502 3.314 4.340 -0.873 0.000 0.209 24 L C 2.903 179.479 176.870 -0.490 0.000 1.083 24 L CA 3.068 57.614 54.840 -0.489 0.000 0.752 24 L CB -0.587 41.393 42.059 -0.132 0.000 0.899 24 L HN 0.249 8.303 8.230 -0.010 0.170 0.433 25 A N -0.426 122.194 122.820 -0.333 0.000 1.898 25 A HA -0.288 3.920 4.320 -0.188 0.000 0.216 25 A C 1.267 178.681 177.584 -0.284 0.000 1.181 25 A CA 2.892 54.793 52.037 -0.227 0.000 0.620 25 A CB -0.914 18.035 19.000 -0.085 0.000 0.819 25 A HN -0.090 7.754 8.150 -0.293 0.130 0.442 26 A N -2.497 120.041 122.820 -0.470 0.000 1.930 26 A HA -0.295 4.062 4.320 0.061 0.000 0.217 26 A C 2.253 179.381 177.584 -0.761 0.000 1.175 26 A CA 2.368 54.112 52.037 -0.487 0.000 0.627 26 A CB -0.253 18.084 19.000 -1.106 0.000 0.815 26 A HN -0.389 7.416 8.150 -0.576 0.000 0.443 27 N N -1.308 116.740 118.700 -1.086 0.000 2.166 27 N HA -0.272 3.473 4.740 -1.658 0.000 0.186 27 N C 2.468 177.524 175.510 -0.757 0.000 1.019 27 N CA 2.872 55.215 53.050 -1.178 0.000 0.856 27 N CB 0.163 37.794 38.487 -1.426 0.000 0.993 27 N HN 0.256 7.895 8.380 -1.235 0.000 0.426 28 R N -3.279 116.905 120.500 -0.527 0.000 2.189 28 R HA -0.157 4.007 4.340 -0.292 0.000 0.223 28 R C 0.479 176.626 176.300 -0.254 0.000 1.092 28 R CA 1.933 57.840 56.100 -0.320 0.000 0.989 28 R CB 0.332 30.493 30.300 -0.231 0.000 0.876 28 R HN -0.493 7.300 8.270 -0.570 0.136 0.457 29 N N -1.623 116.929 118.700 -0.246 0.000 2.723 29 N HA 0.183 4.841 4.740 -0.136 0.000 0.290 29 N C -0.383 175.071 175.510 -0.094 0.000 1.882 29 N CA -0.824 52.150 53.050 -0.127 0.000 0.851 29 N CB 0.658 39.123 38.487 -0.037 0.000 1.234 29 N HN -0.433 7.549 8.380 -0.339 0.194 0.491 30 Q N 0.002 119.604 119.800 -0.330 0.000 2.181 30 Q HA -0.367 3.719 4.340 -0.546 -0.074 0.205 30 Q C 1.754 177.753 176.000 -0.002 0.000 0.980 30 Q CA 3.565 59.099 55.803 -0.447 0.000 0.862 30 Q CB -0.028 28.183 28.738 -0.878 0.000 0.905 30 Q HN -0.157 7.790 8.270 -0.433 0.063 0.429 31 S N 0.135 115.818 115.700 -0.028 0.000 2.382 31 S HA -0.232 4.280 4.470 0.070 0.000 0.228 31 S C 1.495 176.123 174.600 0.046 0.000 1.027 31 S CA 2.202 60.420 58.200 0.030 0.000 0.991 31 S CB -0.498 62.696 63.200 -0.010 0.000 0.823 31 S HN -0.052 8.160 8.310 -0.097 0.039 0.469 32 A N 0.983 123.792 122.820 -0.019 0.000 2.178 32 A HA -0.118 4.116 4.320 -0.143 0.000 0.218 32 A C 0.540 177.940 177.584 -0.306 0.000 1.157 32 A CA 1.808 53.730 52.037 -0.191 0.000 0.689 32 A CB -0.647 18.177 19.000 -0.292 0.000 0.787 32 A HN -0.351 7.679 8.150 0.001 0.121 0.465 33 W N -3.675 117.791 121.300 0.277 0.000 3.123 33 W HA 0.121 5.088 4.660 0.512 0.000 0.383 33 W C 0.355 177.174 176.519 0.500 0.000 1.102 33 W CA -1.005 56.631 57.345 0.484 0.000 1.865 33 W CB 0.297 30.183 29.460 0.710 0.000 1.111 33 W HN -0.443 7.711 8.180 0.308 0.210 0.621 34 A N 1.442 124.513 122.820 0.418 0.000 1.978 34 A HA -0.364 4.202 4.320 0.410 0.000 0.220 34 A C 1.207 178.933 177.584 0.237 0.000 1.170 34 A CA 3.231 55.462 52.037 0.323 0.000 0.636 34 A CB -0.836 18.276 19.000 0.187 0.000 0.810 34 A HN -0.321 7.830 8.150 0.293 0.175 0.448 35 A N -1.594 121.340 122.820 0.191 0.000 2.070 35 A HA -0.153 4.159 4.320 -0.013 0.000 0.220 35 A C 1.648 179.172 177.584 -0.099 0.000 1.159 35 A CA 2.166 54.204 52.037 0.001 0.000 0.656 35 A CB -0.528 18.410 19.000 -0.104 0.000 0.800 35 A HN 0.088 8.352 8.150 0.217 0.016 0.453 36 Y N -5.265 115.030 120.300 -0.009 0.000 2.523 36 Y HA -0.303 4.092 4.550 -0.257 0.000 0.279 36 Y C -1.155 174.512 175.900 -0.387 0.000 1.139 36 Y CA 0.301 58.226 58.100 -0.291 0.000 1.296 36 Y CB 0.041 38.193 38.460 -0.513 0.000 1.045 36 Y HN -0.315 8.055 8.280 0.463 0.188 0.538 37 E N -5.412 114.795 120.200 0.013 0.000 2.228 37 E HA -0.461 3.999 4.350 0.183 0.000 0.213 37 E C -0.436 176.164 176.600 -0.000 0.000 1.282 37 E CA 0.711 57.141 56.400 0.050 0.000 0.707 37 E CB -3.530 26.176 29.700 0.010 0.000 1.150 37 E HN -0.399 7.844 8.360 0.128 0.194 0.362 38 F N -0.489 119.534 119.950 0.122 0.000 2.450 38 F HA 0.055 4.546 4.527 -0.223 -0.097 0.339 38 F C 1.193 176.852 175.800 -0.234 0.000 1.146 38 F CA 0.142 58.014 58.000 -0.214 0.000 1.267 38 F CB 0.714 39.416 39.000 -0.496 0.000 1.178 38 F HN -0.389 8.089 8.300 0.298 0.000 0.585 39 D N 2.069 122.412 120.400 -0.094 0.000 2.325 39 D HA -0.008 4.705 4.640 0.122 0.000 0.251 39 D C -0.668 175.648 176.300 0.027 0.000 1.196 39 D CA -0.111 53.883 54.000 -0.010 0.000 0.866 39 D CB 0.802 41.578 40.800 -0.039 0.000 1.101 39 D HN 0.124 8.742 8.370 -0.176 -0.354 0.476 40 W N 4.894 126.375 121.300 0.302 0.000 3.223 40 W HA 0.046 5.064 4.660 0.595 0.000 0.389 40 W C -0.283 176.398 176.519 0.270 0.000 1.118 40 W CA -1.359 56.209 57.345 0.373 0.000 1.902 40 W CB 0.173 29.810 29.460 0.294 0.000 1.094 40 W HN -0.081 8.387 8.180 0.480 0.000 0.666 41 S N -0.133 115.774 115.700 0.345 0.000 2.617 41 S HA 0.015 4.642 4.470 0.260 0.000 0.269 41 S C -0.724 174.014 174.600 0.231 0.000 1.292 41 S CA 0.359 58.711 58.200 0.255 0.000 1.010 41 S CB 1.610 64.912 63.200 0.170 0.000 0.944 41 S HN -0.497 8.152 8.310 0.264 -0.180 0.536 42 T N 0.515 115.185 114.554 0.194 0.000 2.982 42 T HA 0.192 4.626 4.350 0.141 0.000 0.321 42 T C -1.516 173.261 174.700 0.128 0.000 1.229 42 T CA -0.905 61.296 62.100 0.168 0.000 1.044 42 T CB 1.783 70.780 68.868 0.215 0.000 1.184 42 T HN -0.280 8.066 8.240 0.178 0.000 0.477 43 D N 7.001 127.462 120.400 0.102 0.000 2.463 43 D HA 0.307 5.001 4.640 0.089 0.000 0.224 43 D C 0.332 176.690 176.300 0.097 0.000 1.174 43 D CA -1.262 52.791 54.000 0.088 0.000 0.829 43 D CB -0.724 40.115 40.800 0.066 0.000 0.993 43 D HN 0.194 8.850 8.370 0.093 -0.230 0.497 44 L N -4.109 117.186 121.223 0.120 0.000 6.780 44 L HA -0.620 3.816 4.340 0.161 0.000 0.053 44 L C 0.763 177.717 176.870 0.141 0.000 1.778 44 L CA 2.056 56.983 54.840 0.146 0.000 1.657 44 L CB -1.595 40.555 42.059 0.152 0.000 2.738 44 L HN -0.248 8.097 8.230 0.122 -0.042 1.065 45 c N 0.540 119.249 118.600 0.182 0.000 2.480 45 c HA 0.117 4.788 4.570 0.168 0.000 0.317 45 c C 0.264 174.423 174.090 0.114 0.000 1.300 45 c CA -1.086 55.365 56.329 0.202 0.000 1.706 45 c CB -2.177 40.567 42.510 0.389 0.000 1.840 45 c HN 0.194 8.537 8.230 0.188 0.000 0.596 46 T N 5.264 119.868 114.554 0.085 0.000 2.905 46 T HA -0.308 4.075 4.350 0.055 0.000 0.299 46 T C -0.121 174.586 174.700 0.013 0.000 1.024 46 T CA 2.087 64.217 62.100 0.049 0.000 1.151 46 T CB 0.238 69.134 68.868 0.047 0.000 0.987 46 T HN -0.337 7.844 8.240 0.088 0.112 0.535 47 Q N -1.629 118.167 119.800 -0.008 0.000 2.466 47 Q HA -0.356 3.957 4.340 -0.046 0.000 0.248 47 Q C -1.320 174.626 176.000 -0.091 0.000 0.791 47 Q CA 0.737 56.513 55.803 -0.044 0.000 1.225 47 Q CB -2.334 26.381 28.738 -0.039 0.000 1.418 47 Q HN 0.532 8.806 8.270 0.007 0.000 0.662 48 A N 0.987 123.736 122.820 -0.118 0.000 2.246 48 A HA 0.229 4.373 4.320 -0.293 0.000 0.291 48 A C -2.379 175.045 177.584 -0.267 0.000 1.103 48 A CA -1.285 50.570 52.037 -0.303 0.000 0.844 48 A CB -0.034 18.683 19.000 -0.472 0.000 1.136 48 A HN -0.374 7.662 8.150 -0.054 0.081 0.500 49 P HA 0.038 4.433 4.420 -0.041 0.000 0.271 49 P C -1.190 176.188 177.300 0.130 0.000 1.233 49 P CA -0.522 62.537 63.100 -0.069 0.000 0.789 49 P CB 0.513 32.227 31.700 0.023 0.000 0.951 50 D N 0.561 121.053 120.400 0.155 0.000 2.400 50 D HA -0.204 4.517 4.640 0.135 0.000 0.238 50 D C -0.498 175.965 176.300 0.271 0.000 1.157 50 D CA 1.863 55.961 54.000 0.163 0.000 0.889 50 D CB 0.575 41.426 40.800 0.085 0.000 1.199 50 D HN 0.153 8.580 8.370 0.095 0.000 0.436 51 N N 0.896 119.712 118.700 0.194 0.000 2.733 51 N HA 0.237 5.099 4.740 0.204 0.000 0.271 51 N C -0.444 175.042 175.510 -0.039 0.000 1.720 51 N CA -1.988 51.145 53.050 0.137 0.000 0.803 51 N CB -0.026 38.561 38.487 0.166 0.000 1.208 51 N HN -0.031 8.425 8.380 0.126 0.000 0.498 52 P HA -0.090 4.214 4.420 -0.194 0.000 0.216 52 P C 0.307 177.374 177.300 -0.388 0.000 1.150 52 P CA 2.049 64.982 63.100 -0.278 0.000 0.843 52 P CB 0.017 31.483 31.700 -0.389 0.000 0.787 53 F N -4.402 115.332 119.950 -0.360 0.000 2.797 53 F HA 0.095 4.395 4.527 -0.377 0.000 0.302 53 F C 0.564 175.928 175.800 -0.726 0.000 1.130 53 F CA -0.200 57.440 58.000 -0.600 0.000 1.387 53 F CB -0.020 38.408 39.000 -0.953 0.000 1.107 53 F HN -0.455 7.691 8.300 -0.218 0.023 0.577 54 G N -1.187 107.358 108.800 -0.425 0.000 2.160 54 G HA2 -0.385 3.451 3.960 -0.207 0.000 0.244 54 G HA3 -0.385 3.441 3.960 -0.222 0.000 0.244 54 G C 0.127 174.770 174.900 -0.428 0.000 1.022 54 G CA 0.190 45.094 45.100 -0.326 0.000 0.741 54 G HN -0.272 7.632 8.290 -0.303 0.204 0.508 55 F N 1.178 120.911 119.950 -0.362 0.000 2.572 55 F HA 0.041 4.372 4.527 -0.328 0.000 0.370 55 F C -0.290 175.124 175.800 -0.643 0.000 1.103 55 F CA -3.036 54.587 58.000 -0.628 0.000 1.286 55 F CB 0.170 38.458 39.000 -1.186 0.000 1.105 55 F HN -0.532 7.506 8.300 -0.886 -0.270 0.583 56 P HA 0.181 4.604 4.420 0.006 0.000 0.262 56 P C -1.809 175.604 177.300 0.189 0.000 1.620 56 P CA -0.626 62.482 63.100 0.014 0.000 1.089 56 P CB -0.830 30.924 31.700 0.091 0.000 1.601 57 F N 2.919 122.938 119.950 0.115 0.000 2.693 57 F HA 0.019 4.601 4.527 0.091 0.000 0.303 57 F C 0.706 176.616 175.800 0.183 0.000 1.097 57 F CA -1.382 56.686 58.000 0.112 0.000 1.330 57 F CB -0.266 38.745 39.000 0.017 0.000 1.067 57 F HN -0.044 8.172 8.300 -0.011 0.078 0.565 58 N N 0.743 119.634 118.700 0.318 0.000 2.166 58 N HA -0.248 4.669 4.740 0.295 0.000 0.186 58 N C 2.285 177.951 175.510 0.259 0.000 1.019 58 N CA 3.687 56.899 53.050 0.270 0.000 0.856 58 N CB -0.397 38.210 38.487 0.199 0.000 0.993 58 N HN 0.274 8.754 8.380 0.264 0.057 0.426 59 T N 1.632 116.334 114.554 0.247 0.000 2.777 59 T HA -0.246 4.267 4.350 0.272 0.000 0.266 59 T C 1.138 175.977 174.700 0.233 0.000 1.040 59 T CA 4.372 66.621 62.100 0.249 0.000 1.141 59 T CB -0.067 68.934 68.868 0.220 0.000 0.868 59 T HN 0.078 8.459 8.240 0.236 0.000 0.444 60 A N 2.067 125.028 122.820 0.235 0.000 1.902 60 A HA -0.227 4.189 4.320 0.161 0.000 0.217 60 A C 1.874 179.664 177.584 0.343 0.000 1.181 60 A CA 2.877 55.060 52.037 0.243 0.000 0.623 60 A CB -0.941 18.147 19.000 0.147 0.000 0.818 60 A HN -0.374 7.910 8.150 0.267 0.026 0.443 61 c N -1.691 117.136 118.600 0.377 0.000 2.413 61 c HA -0.352 4.223 4.570 0.010 0.000 0.277 61 c C 2.190 176.333 174.090 0.088 0.000 1.265 61 c CA 3.692 60.148 56.329 0.212 0.000 1.752 61 c CB -2.435 40.234 42.510 0.266 0.000 1.998 61 c HN -0.171 8.293 8.230 0.390 0.000 0.489 62 A N 0.498 123.401 122.820 0.138 0.000 1.902 62 A HA -0.184 4.233 4.320 0.161 0.000 0.217 62 A C 1.816 179.339 177.584 -0.102 0.000 1.181 62 A CA 2.974 55.096 52.037 0.142 0.000 0.623 62 A CB -0.711 18.485 19.000 0.326 0.000 0.818 62 A HN 0.336 8.602 8.150 0.202 0.005 0.443 63 R N -1.943 118.297 120.500 -0.432 0.000 2.119 63 R HA -0.364 2.922 4.340 -1.756 0.000 0.222 63 R C 1.407 177.448 176.300 -0.432 0.000 1.088 63 R CA 2.949 58.428 56.100 -1.035 0.000 0.984 63 R CB -0.053 29.572 30.300 -1.125 0.000 0.884 63 R HN -0.499 7.659 8.270 -0.187 0.000 0.447 64 H N 1.228 120.101 119.070 -0.329 0.000 2.353 64 H HA -0.269 4.102 4.556 -0.308 0.000 0.300 64 H C 1.714 176.842 175.328 -0.334 0.000 1.090 64 H CA 4.324 60.133 56.048 -0.399 0.000 1.327 64 H CB 0.219 29.516 29.762 -0.776 0.000 1.383 64 H HN -0.279 7.845 8.280 -0.080 0.107 0.508 65 D N -0.604 119.657 120.400 -0.232 0.000 2.149 65 D HA -0.354 4.180 4.640 -0.177 0.000 0.198 65 D C 2.123 178.405 176.300 -0.031 0.000 0.990 65 D CA 3.674 57.603 54.000 -0.117 0.000 0.839 65 D CB -0.468 40.344 40.800 0.020 0.000 0.948 65 D HN 0.244 8.539 8.370 -0.125 0.000 0.460 66 F N 1.428 121.275 119.950 -0.172 0.000 2.126 66 F HA -0.276 4.209 4.527 -0.070 0.000 0.299 66 F C 1.989 177.703 175.800 -0.144 0.000 1.096 66 F CA 3.214 61.119 58.000 -0.158 0.000 1.255 66 F CB 0.063 38.933 39.000 -0.216 0.000 0.997 66 F HN 0.123 8.449 8.300 0.044 0.000 0.479 67 G N -2.016 106.783 108.800 -0.002 0.000 2.404 67 G HA2 -0.386 3.671 3.960 0.161 0.000 0.215 67 G HA3 -0.386 3.659 3.960 0.141 0.000 0.215 67 G C 1.153 176.186 174.900 0.222 0.000 1.174 67 G CA 2.183 47.354 45.100 0.118 0.000 0.780 67 G HN -0.130 8.016 8.290 -0.067 0.104 0.537 68 Y N 2.216 122.455 120.300 -0.100 0.000 2.114 68 Y HA -0.310 4.401 4.550 0.268 0.000 0.284 68 Y C 2.773 178.665 175.900 -0.014 0.000 1.143 68 Y CA 1.777 59.894 58.100 0.027 0.000 1.135 68 Y CB -0.486 37.923 38.460 -0.085 0.000 0.980 68 Y HN -0.269 8.014 8.280 0.005 0.000 0.499 69 R N -2.300 118.223 120.500 0.037 0.000 2.092 69 R HA -0.372 3.936 4.340 -0.054 0.000 0.231 69 R C 2.721 178.945 176.300 -0.126 0.000 1.119 69 R CA 3.773 59.837 56.100 -0.059 0.000 0.970 69 R CB -0.261 30.007 30.300 -0.054 0.000 0.864 69 R HN 0.404 8.688 8.270 0.024 0.000 0.440 70 N N -1.049 117.500 118.700 -0.251 0.000 2.300 70 N HA -0.128 4.458 4.740 -0.256 0.000 0.179 70 N C 1.758 177.127 175.510 -0.235 0.000 1.016 70 N CA 3.147 55.993 53.050 -0.339 0.000 0.876 70 N CB 0.461 38.530 38.487 -0.696 0.000 0.979 70 N HN -0.316 7.876 8.380 -0.299 0.008 0.432 71 Y N 0.219 120.482 120.300 -0.062 0.000 2.337 71 Y HA -0.212 4.339 4.550 0.002 0.000 0.293 71 Y C 1.849 177.771 175.900 0.037 0.000 1.123 71 Y CA 3.668 61.776 58.100 0.014 0.000 1.201 71 Y CB -0.214 38.271 38.460 0.042 0.000 1.011 71 Y HN 0.082 8.398 8.280 0.060 0.000 0.545 72 K N -0.856 119.620 120.400 0.127 0.000 2.057 72 K HA -0.412 3.933 4.320 0.042 0.000 0.207 72 K C 2.689 179.273 176.600 -0.027 0.000 1.049 72 K CA 3.654 59.932 56.287 -0.015 0.000 0.931 72 K CB -0.302 32.059 32.500 -0.231 0.000 0.714 72 K HN -0.030 8.290 8.250 0.117 0.000 0.440 73 A N -1.018 121.774 122.820 -0.045 0.000 2.015 73 A HA -0.098 4.194 4.320 -0.047 0.000 0.219 73 A C 1.131 178.695 177.584 -0.032 0.000 1.163 73 A CA 2.459 54.466 52.037 -0.049 0.000 0.646 73 A CB -0.694 18.265 19.000 -0.069 0.000 0.806 73 A HN -0.220 7.895 8.150 -0.058 0.000 0.448 74 A N -3.812 118.996 122.820 -0.019 0.000 2.178 74 A HA 0.040 4.350 4.320 -0.016 0.000 0.211 74 A C 0.029 177.638 177.584 0.042 0.000 1.157 74 A CA 0.040 52.076 52.037 -0.001 0.000 0.780 74 A CB 0.407 19.389 19.000 -0.029 0.000 0.828 74 A HN -0.311 7.697 8.150 -0.021 0.129 0.476 75 G N -1.539 107.295 108.800 0.056 0.000 2.132 75 G HA2 -0.241 3.743 3.960 0.041 0.000 0.234 75 G HA3 -0.241 3.740 3.960 0.036 0.000 0.234 75 G C 0.216 175.171 174.900 0.092 0.000 0.989 75 G CA 0.179 45.312 45.100 0.055 0.000 0.676 75 G HN -0.411 7.690 8.290 0.040 0.214 0.522 76 S N -2.074 113.720 115.700 0.157 0.000 2.901 76 S HA 0.263 4.784 4.470 0.085 0.000 0.248 76 S C -0.564 174.118 174.600 0.137 0.000 1.021 76 S CA -1.223 57.064 58.200 0.146 0.000 1.090 76 S CB 0.913 64.208 63.200 0.159 0.000 1.039 76 S HN -0.142 8.246 8.310 0.187 0.035 0.514 77 F N 3.823 123.766 119.950 -0.013 0.000 2.146 77 F HA -0.399 4.071 4.527 -0.094 0.000 0.298 77 F C 0.244 175.947 175.800 -0.163 0.000 1.096 77 F CA 4.334 62.272 58.000 -0.103 0.000 1.275 77 F CB 0.251 39.166 39.000 -0.143 0.000 1.008 77 F HN -0.564 7.823 8.300 0.255 0.065 0.480 78 D N -0.335 119.988 120.400 -0.128 0.000 2.117 78 D HA -0.296 4.042 4.640 -0.505 0.000 0.197 78 D C 1.341 177.478 176.300 -0.271 0.000 0.987 78 D CA 3.531 57.378 54.000 -0.255 0.000 0.829 78 D CB -0.563 40.203 40.800 -0.056 0.000 0.961 78 D HN 0.155 8.613 8.370 0.146 0.000 0.460 79 A N -3.825 118.882 122.820 -0.187 0.000 2.066 79 A HA -0.085 4.147 4.320 -0.147 0.000 0.218 79 A C 0.386 177.819 177.584 -0.252 0.000 1.157 79 A CA 1.915 53.848 52.037 -0.173 0.000 0.670 79 A CB -0.249 18.689 19.000 -0.103 0.000 0.804 79 A HN 0.042 8.118 8.150 -0.123 0.000 0.453 80 N N -3.904 114.565 118.700 -0.385 0.000 2.184 80 N HA 0.048 4.570 4.740 -0.363 0.000 0.206 80 N C 0.807 176.063 175.510 -0.423 0.000 1.151 80 N CA 0.350 53.111 53.050 -0.482 0.000 0.878 80 N CB 1.543 39.444 38.487 -0.976 0.000 1.014 80 N HN -0.572 7.402 8.380 -0.388 0.173 0.512 81 K N 1.933 122.035 120.400 -0.497 0.000 2.059 81 K HA -0.404 3.665 4.320 -0.417 0.000 0.212 81 K C 1.146 177.659 176.600 -0.146 0.000 1.050 81 K CA 4.260 60.267 56.287 -0.466 0.000 0.927 81 K CB -0.064 31.920 32.500 -0.860 0.000 0.714 81 K HN -0.067 7.835 8.250 -0.581 0.000 0.447 82 S N -4.194 111.415 115.700 -0.151 0.000 2.428 82 S HA -0.209 4.274 4.470 0.021 0.000 0.230 82 S C 1.588 176.208 174.600 0.034 0.000 1.014 82 S CA 2.571 60.753 58.200 -0.030 0.000 0.957 82 S CB -0.311 62.857 63.200 -0.053 0.000 0.784 82 S HN 0.245 8.413 8.310 -0.226 0.006 0.499 83 R N 2.546 123.028 120.500 -0.028 0.000 2.073 83 R HA -0.232 4.128 4.340 0.033 0.000 0.229 83 R C 2.064 178.398 176.300 0.057 0.000 1.120 83 R CA 3.173 59.275 56.100 0.003 0.000 0.967 83 R CB -0.123 30.147 30.300 -0.051 0.000 0.862 83 R HN -0.703 7.374 8.270 -0.104 0.131 0.436 84 I N 0.032 120.630 120.570 0.046 0.000 2.226 84 I HA -0.497 3.732 4.170 0.100 0.000 0.245 84 I C 1.835 178.117 176.117 0.276 0.000 1.100 84 I CA 4.263 65.637 61.300 0.123 0.000 1.374 84 I CB -0.277 37.786 38.000 0.104 0.000 1.057 84 I HN -0.244 7.832 8.210 -0.024 0.120 0.413 85 D N 0.870 121.470 120.400 0.333 0.000 2.117 85 D HA -0.140 4.824 4.640 0.540 0.000 0.198 85 D C 2.906 179.460 176.300 0.423 0.000 0.982 85 D CA 3.312 57.596 54.000 0.474 0.000 0.828 85 D CB -0.789 40.270 40.800 0.432 0.000 0.967 85 D HN 0.487 8.907 8.370 0.265 0.109 0.464 86 S N 1.119 116.989 115.700 0.285 0.000 2.383 86 S HA -0.317 4.043 4.470 -0.183 0.000 0.227 86 S C 1.616 176.218 174.600 0.005 0.000 1.026 86 S CA 3.821 62.067 58.200 0.075 0.000 0.981 86 S CB -0.424 62.846 63.200 0.117 0.000 0.818 86 S HN -0.341 7.977 8.310 0.242 0.138 0.472 87 A N 2.283 125.150 122.820 0.078 0.000 1.933 87 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 87 A C 1.267 178.895 177.584 0.073 0.000 1.175 87 A CA 2.806 54.873 52.037 0.050 0.000 0.628 87 A CB -0.875 18.164 19.000 0.065 0.000 0.814 87 A HN 0.336 8.355 8.150 0.126 0.206 0.444 88 F N 0.900 120.835 119.950 -0.025 0.000 2.095 88 F HA -0.390 4.089 4.527 -0.080 0.000 0.298 88 F C 1.060 176.778 175.800 -0.136 0.000 1.104 88 F CA 2.539 60.491 58.000 -0.080 0.000 1.232 88 F CB -0.107 38.815 39.000 -0.130 0.000 0.987 88 F HN -0.191 8.196 8.300 0.305 0.096 0.475 89 Y N 0.429 120.448 120.300 -0.469 0.000 2.128 89 Y HA -0.498 3.570 4.550 -0.804 0.000 0.284 89 Y C 1.784 177.406 175.900 -0.462 0.000 1.154 89 Y CA 2.123 59.805 58.100 -0.696 0.000 1.149 89 Y CB -0.335 37.418 38.460 -1.177 0.000 0.976 89 Y HN -0.097 8.084 8.280 -0.054 0.066 0.505 90 E N -2.513 117.478 120.200 -0.348 0.000 2.085 90 E HA -0.429 3.673 4.350 -0.413 0.000 0.194 90 E C 2.776 179.236 176.600 -0.233 0.000 0.994 90 E CA 2.891 59.106 56.400 -0.308 0.000 0.801 90 E CB -0.954 28.638 29.700 -0.179 0.000 0.743 90 E HN -0.074 8.147 8.360 -0.232 0.000 0.453 91 D N -0.005 120.296 120.400 -0.166 0.000 2.104 91 D HA -0.217 4.382 4.640 -0.068 0.000 0.194 91 D C 2.644 178.839 176.300 -0.176 0.000 0.994 91 D CA 2.812 56.745 54.000 -0.112 0.000 0.830 91 D CB -0.515 40.269 40.800 -0.027 0.000 0.959 91 D HN 0.252 8.431 8.370 -0.132 0.112 0.452 92 M N -0.154 119.226 119.600 -0.367 0.000 2.117 92 M HA -0.506 3.742 4.480 -0.388 0.000 0.262 92 M C 2.078 178.192 176.300 -0.310 0.000 1.065 92 M CA 4.415 59.399 55.300 -0.526 0.000 1.114 92 M CB -0.068 31.879 32.600 -1.088 0.000 1.361 92 M HN 0.069 8.105 8.290 -0.422 0.000 0.408 93 K N -0.997 119.180 120.400 -0.371 0.000 2.147 93 K HA -0.325 3.849 4.320 -0.243 0.000 0.205 93 K C 2.783 179.291 176.600 -0.154 0.000 1.049 93 K CA 3.459 59.571 56.287 -0.293 0.000 0.936 93 K CB -0.446 31.789 32.500 -0.442 0.000 0.722 93 K HN 0.339 8.314 8.250 -0.459 0.000 0.446 94 R N -1.927 118.499 120.500 -0.125 0.000 2.152 94 R HA -0.243 4.064 4.340 -0.055 0.000 0.232 94 R C 1.956 178.264 176.300 0.014 0.000 1.117 94 R CA 2.941 59.010 56.100 -0.053 0.000 0.981 94 R CB -0.016 30.259 30.300 -0.042 0.000 0.870 94 R HN -0.319 7.750 8.270 -0.169 0.100 0.451 95 V N -0.711 119.241 119.914 0.063 0.000 2.307 95 V HA -0.353 3.857 4.120 0.150 0.000 0.245 95 V C 1.796 178.018 176.094 0.214 0.000 1.045 95 V CA 3.274 65.683 62.300 0.180 0.000 1.024 95 V CB 0.016 32.041 31.823 0.336 0.000 0.651 95 V HN -0.835 7.249 8.190 0.014 0.114 0.449 96 c N -1.484 117.200 118.600 0.140 0.000 2.419 96 c HA -0.194 4.479 4.570 0.172 0.000 0.283 96 c C 2.778 176.933 174.090 0.108 0.000 1.373 96 c CA 2.592 58.976 56.329 0.092 0.000 1.781 96 c CB -2.554 39.903 42.510 -0.088 0.000 1.886 96 c HN 0.151 8.371 8.230 0.090 0.063 0.520 97 T N 1.715 116.299 114.554 0.050 0.000 2.849 97 T HA -0.291 4.059 4.350 0.000 0.000 0.270 97 T C 1.420 176.138 174.700 0.031 0.000 1.066 97 T CA 3.233 65.344 62.100 0.018 0.000 1.130 97 T CB -0.426 68.434 68.868 -0.012 0.000 0.864 97 T HN -0.247 7.827 8.240 0.043 0.191 0.481 98 G N -0.615 108.212 108.800 0.044 0.000 2.920 98 G HA2 -0.073 3.848 3.960 -0.065 0.000 0.208 98 G HA3 -0.073 3.809 3.960 -0.129 0.000 0.208 98 G C -1.008 173.805 174.900 -0.144 0.000 1.159 98 G CA -0.055 45.005 45.100 -0.067 0.000 0.784 98 G HN -0.510 7.692 8.290 0.104 0.150 0.535 99 Y N -0.918 119.362 120.300 -0.032 0.000 2.446 99 Y HA 0.178 4.718 4.550 -0.016 0.000 0.338 99 Y C -1.370 174.500 175.900 -0.050 0.000 1.055 99 Y CA -0.559 57.521 58.100 -0.033 0.000 1.101 99 Y CB 2.248 40.682 38.460 -0.044 0.000 1.221 99 Y HN -0.490 7.718 8.280 0.216 0.201 0.460 100 T N 0.236 114.849 114.554 0.099 0.000 2.773 100 T HA 0.146 4.510 4.350 0.023 0.000 0.278 100 T C 0.145 174.859 174.700 0.024 0.000 1.011 100 T CA -2.418 59.705 62.100 0.037 0.000 1.014 100 T CB 1.201 70.075 68.868 0.010 0.000 1.293 100 T HN -0.118 8.184 8.240 0.103 0.000 0.554 101 G N 0.674 109.473 108.800 -0.000 0.000 2.578 101 G HA2 -0.334 3.617 3.960 -0.015 0.000 0.275 101 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.275 101 G C 0.713 175.597 174.900 -0.026 0.000 1.271 101 G CA 0.797 45.892 45.100 -0.010 0.000 0.941 101 G HN 0.053 8.340 8.290 -0.004 0.000 0.564 102 E N 2.650 122.831 120.200 -0.032 0.000 2.209 102 E HA -0.424 3.890 4.350 -0.059 0.000 0.196 102 E C 2.237 178.775 176.600 -0.103 0.000 0.993 102 E CA 2.736 59.101 56.400 -0.058 0.000 0.819 102 E CB -0.225 29.446 29.700 -0.049 0.000 0.745 102 E HN 0.302 8.650 8.360 -0.020 0.000 0.477 103 K N -2.197 118.160 120.400 -0.072 0.000 2.148 103 K HA -0.271 3.917 4.320 -0.221 0.000 0.204 103 K C 2.093 178.573 176.600 -0.200 0.000 1.050 103 K CA 2.042 58.264 56.287 -0.108 0.000 0.942 103 K CB -0.771 31.772 32.500 0.073 0.000 0.724 103 K HN -0.474 7.677 8.250 -0.024 0.084 0.446 104 N N 0.488 119.130 118.700 -0.097 0.000 2.120 104 N HA -0.243 4.401 4.740 -0.159 0.000 0.188 104 N C 1.619 177.005 175.510 -0.206 0.000 1.024 104 N CA 3.780 56.751 53.050 -0.133 0.000 0.852 104 N CB 0.161 38.618 38.487 -0.050 0.000 1.003 104 N HN -0.012 8.181 8.380 -0.049 0.158 0.424 105 T N 2.702 117.160 114.554 -0.159 0.000 2.821 105 T HA -0.357 3.915 4.350 -0.131 0.000 0.267 105 T C 1.526 176.115 174.700 -0.185 0.000 1.046 105 T CA 4.391 66.403 62.100 -0.146 0.000 1.139 105 T CB -0.118 68.691 68.868 -0.098 0.000 0.871 105 T HN -0.613 7.494 8.240 -0.119 0.062 0.454 106 A N 1.241 123.912 122.820 -0.248 0.000 1.898 106 A HA -0.158 4.108 4.320 -0.091 0.000 0.216 106 A C 1.616 178.914 177.584 -0.477 0.000 1.181 106 A CA 3.100 54.988 52.037 -0.247 0.000 0.620 106 A CB -1.127 17.644 19.000 -0.382 0.000 0.819 106 A HN 0.125 8.055 8.150 -0.238 0.077 0.442 107 c N 0.287 118.267 118.600 -1.033 0.000 2.432 107 c HA -0.470 2.441 4.570 -2.765 0.000 0.277 107 c C 1.742 175.508 174.090 -0.540 0.000 1.249 107 c CA 3.836 59.224 56.329 -1.567 0.000 1.725 107 c CB -1.657 39.935 42.510 -1.529 0.000 2.028 107 c HN 0.314 7.974 8.230 -0.774 0.106 0.477 108 N N -0.441 118.074 118.700 -0.308 0.000 2.166 108 N HA -0.311 4.384 4.740 -0.074 0.000 0.186 108 N C 2.503 178.032 175.510 0.033 0.000 1.019 108 N CA 3.592 56.580 53.050 -0.103 0.000 0.856 108 N CB -0.508 37.920 38.487 -0.098 0.000 0.993 108 N HN 0.464 8.523 8.380 -0.356 0.108 0.426 109 S N 0.416 116.112 115.700 -0.006 0.000 2.383 109 S HA -0.205 4.329 4.470 0.106 0.000 0.227 109 S C 1.771 176.513 174.600 0.236 0.000 1.026 109 S CA 3.416 61.675 58.200 0.099 0.000 0.981 109 S CB -0.405 62.825 63.200 0.050 0.000 0.818 109 S HN -0.102 8.129 8.310 -0.104 0.016 0.472 110 T N 4.937 119.606 114.554 0.193 0.000 2.857 110 T HA -0.348 4.229 4.350 0.378 0.000 0.266 110 T C 1.529 176.403 174.700 0.289 0.000 1.048 110 T CA 4.670 66.961 62.100 0.318 0.000 1.139 110 T CB -0.087 69.025 68.868 0.407 0.000 0.874 110 T HN -0.065 8.138 8.240 0.052 0.068 0.455 111 A N 2.530 125.452 122.820 0.169 0.000 1.908 111 A HA -0.168 3.853 4.320 -0.499 0.000 0.218 111 A C 1.158 178.840 177.584 0.164 0.000 1.181 111 A CA 2.993 54.989 52.037 -0.067 0.000 0.627 111 A CB -0.815 18.107 19.000 -0.129 0.000 0.818 111 A HN 0.426 8.662 8.150 0.143 0.000 0.445 112 W N -1.317 120.044 121.300 0.101 0.000 2.388 112 W HA -0.347 4.122 4.660 -0.319 0.000 0.294 112 W C 1.734 178.266 176.519 0.022 0.000 1.212 112 W CA 4.320 61.652 57.345 -0.022 0.000 1.271 112 W CB 0.305 29.793 29.460 0.047 0.000 1.126 112 W HN 0.015 8.444 8.180 0.438 0.013 0.535 113 T N 2.765 117.533 114.554 0.356 0.000 2.777 113 T HA -0.508 3.892 4.350 0.083 0.000 0.266 113 T C 2.154 176.970 174.700 0.193 0.000 1.040 113 T CA 5.496 67.748 62.100 0.254 0.000 1.141 113 T CB -0.138 68.964 68.868 0.391 0.000 0.868 113 T HN -0.527 7.922 8.240 0.486 0.082 0.444 114 Y N 1.130 121.456 120.300 0.043 0.000 2.181 114 Y HA -0.362 4.262 4.550 0.123 0.000 0.288 114 Y C 1.972 177.898 175.900 0.043 0.000 1.146 114 Y CA 2.599 60.729 58.100 0.049 0.000 1.164 114 Y CB -0.724 37.722 38.460 -0.024 0.000 0.982 114 Y HN 0.084 8.589 8.280 0.493 0.070 0.515 115 Y N 0.244 120.439 120.300 -0.176 0.000 2.145 115 Y HA -0.492 4.012 4.550 -0.078 0.000 0.286 115 Y C 1.847 177.551 175.900 -0.327 0.000 1.145 115 Y CA 2.641 60.555 58.100 -0.310 0.000 1.148 115 Y CB -0.214 37.804 38.460 -0.737 0.000 0.981 115 Y HN 0.328 8.554 8.280 0.019 0.066 0.507 116 Q N -2.305 117.171 119.800 -0.539 0.000 2.170 116 Q HA -0.421 3.434 4.340 -0.808 0.000 0.203 116 Q C 2.563 178.374 176.000 -0.316 0.000 0.976 116 Q CA 2.795 58.212 55.803 -0.642 0.000 0.858 116 Q CB -0.710 27.507 28.738 -0.868 0.000 0.907 116 Q HN 0.461 8.312 8.270 -0.507 0.115 0.433 117 A N -0.545 122.208 122.820 -0.111 0.000 1.898 117 A HA -0.195 4.254 4.320 0.216 0.000 0.216 117 A C 2.051 179.700 177.584 0.109 0.000 1.181 117 A CA 3.205 55.295 52.037 0.088 0.000 0.620 117 A CB -0.675 18.366 19.000 0.068 0.000 0.819 117 A HN -0.247 7.741 8.150 -0.108 0.097 0.442 118 V N -4.135 115.806 119.914 0.046 0.000 2.548 118 V HA -0.462 3.755 4.120 0.162 0.000 0.249 118 V C 1.648 177.774 176.094 0.054 0.000 1.055 118 V CA 3.744 66.100 62.300 0.092 0.000 1.065 118 V CB -0.554 31.272 31.823 0.005 0.000 0.681 118 V HN -0.326 7.892 8.190 0.047 0.000 0.462 119 K N 0.665 120.989 120.400 -0.126 0.000 2.097 119 K HA -0.235 4.005 4.320 -0.132 0.000 0.206 119 K C 2.403 178.863 176.600 -0.233 0.000 1.049 119 K CA 3.121 59.264 56.287 -0.240 0.000 0.933 119 K CB 0.066 32.230 32.500 -0.561 0.000 0.717 119 K HN -0.132 7.928 8.250 -0.176 0.084 0.442 120 I N -2.671 117.714 120.570 -0.309 0.000 3.081 120 I HA -0.169 3.755 4.170 -0.411 0.000 0.274 120 I C 1.037 176.817 176.117 -0.562 0.000 1.178 120 I CA 2.414 63.405 61.300 -0.514 0.000 1.460 120 I CB 1.012 38.558 38.000 -0.756 0.000 1.137 120 I HN -0.099 7.933 8.210 -0.286 0.006 0.443 121 F N -1.979 117.960 119.950 -0.019 0.000 2.682 121 F HA 0.218 4.748 4.527 0.005 0.000 0.308 121 F C 0.958 176.799 175.800 0.069 0.000 1.093 121 F CA -0.120 57.887 58.000 0.011 0.000 1.244 121 F CB 0.519 39.515 39.000 -0.006 0.000 1.052 121 F HN 0.327 8.502 8.300 -0.009 0.119 0.573 122 G N 0.000 108.942 108.800 0.237 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 4.310 3.960 0.436 -0.089 0.244 122 G CA 0.000 45.315 45.100 0.357 0.000 0.502 122 G HN 0.000 8.241 8.290 0.148 0.138 0.925