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 2k3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLVTATTL TAGIGAAIVG LDHGNEADAA EQTQPTNQST TQSTSGSSAN DATA SEQUENCE LYTAGQCTWY VYDKVGGNIG STWGNANNWA SAASSAGYTV NNSPEAGSIL DATA SEQUENCE QSTAGGYGHV AYVENVNSDG SVEVSEMNYN GGPFSVSERT ISAGEASSYN DATA SEQUENCE YIHLN 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N -2.224 118.176 120.400 -0.000 0.000 6.796 2 K HA -0.362 3.958 4.320 -0.000 0.000 0.469 2 K C -0.527 176.073 176.600 -0.000 0.000 0.368 2 K CA 1.760 58.047 56.287 -0.000 0.000 1.945 2 K CB -1.183 31.317 32.500 -0.000 0.000 0.693 2 K HN 0.517 8.767 8.250 -0.000 0.000 0.773 3 K N 1.842 122.242 120.400 -0.000 0.000 2.405 3 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 3 K C 0.200 176.800 176.600 -0.000 0.000 1.099 3 K CA 0.162 56.449 56.287 -0.000 0.000 1.120 3 K CB -0.304 32.196 32.500 -0.000 0.000 0.877 3 K HN -0.155 8.004 8.250 -0.000 0.091 0.472 4 L N 5.321 126.544 121.223 -0.000 0.000 2.265 4 L HA 0.173 4.513 4.340 -0.000 0.000 0.288 4 L C -0.406 176.464 176.870 -0.000 0.000 1.058 4 L CA -0.325 54.515 54.840 -0.000 0.000 0.809 4 L CB 1.197 43.256 42.059 -0.000 0.000 1.179 4 L HN 0.092 8.322 8.230 -0.000 0.000 0.429 5 V N 8.105 128.019 119.914 -0.000 0.000 2.364 5 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 5 V C -0.344 175.750 176.094 -0.000 0.000 1.075 5 V CA 0.442 62.742 62.300 -0.000 0.000 1.033 5 V CB -0.555 31.268 31.823 -0.000 0.000 1.116 5 V HN 0.433 8.623 8.190 -0.000 0.000 0.488 6 T N 8.927 123.481 114.554 -0.000 0.000 2.794 6 T HA 0.054 4.404 4.350 -0.000 0.000 0.296 6 T C -0.852 173.848 174.700 -0.000 0.000 0.949 6 T CA 0.191 62.291 62.100 -0.000 0.000 1.101 6 T CB 0.669 69.537 68.868 -0.000 0.000 0.905 6 T HN -0.192 8.048 8.240 -0.000 0.000 0.516 7 A N 6.696 129.515 122.820 -0.000 0.000 2.310 7 A HA 0.221 4.541 4.320 -0.000 0.000 0.300 7 A C 0.558 178.142 177.584 -0.000 0.000 1.269 7 A CA -0.065 51.971 52.037 -0.000 0.000 0.909 7 A CB 0.086 19.086 19.000 -0.000 0.000 1.144 7 A HN 0.361 8.511 8.150 -0.000 0.000 0.540 8 T N 0.816 115.370 114.554 -0.000 0.000 3.317 8 T HA -0.025 4.325 4.350 -0.000 0.000 0.250 8 T C -0.331 174.369 174.700 -0.000 0.000 1.106 8 T CA 0.158 62.258 62.100 -0.000 0.000 0.986 8 T CB -0.089 68.779 68.868 -0.000 0.000 1.010 8 T HN 0.296 8.536 8.240 -0.000 0.000 0.560 9 T N 5.147 119.701 114.554 -0.000 0.000 2.928 9 T HA -0.088 4.262 4.350 -0.000 0.000 0.305 9 T C -0.724 173.976 174.700 -0.000 0.000 1.035 9 T CA 1.003 63.102 62.100 -0.000 0.000 1.145 9 T CB 0.534 69.402 68.868 -0.000 0.000 0.963 9 T HN -0.465 7.664 8.240 -0.000 0.111 0.545 10 L N 2.524 123.747 121.223 -0.000 0.000 2.528 10 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 10 L C -0.934 175.936 176.870 -0.000 0.000 0.961 10 L CA -0.345 54.495 54.840 -0.000 0.000 0.866 10 L CB 1.754 43.812 42.059 -0.000 0.000 1.248 10 L HN -0.124 8.106 8.230 -0.000 0.000 0.404 11 T N 5.794 120.348 114.554 -0.000 0.000 2.752 11 T HA 0.091 4.441 4.350 -0.000 0.000 0.295 11 T C -0.283 174.417 174.700 -0.000 0.000 0.923 11 T CA 0.693 62.793 62.100 -0.000 0.000 1.112 11 T CB 0.350 69.218 68.868 -0.000 0.000 0.884 11 T HN 0.166 8.406 8.240 -0.000 0.000 0.525 12 A N 6.518 129.338 122.820 -0.000 0.000 2.340 12 A HA 0.278 4.598 4.320 -0.000 0.000 0.297 12 A C -0.673 176.911 177.584 -0.000 0.000 1.195 12 A CA -0.143 51.893 52.037 -0.000 0.000 0.769 12 A CB 1.174 20.174 19.000 -0.000 0.000 1.163 12 A HN 0.243 8.393 8.150 -0.000 0.000 0.472 13 G N 1.639 110.439 108.800 -0.000 0.000 2.400 13 G HA2 0.165 4.125 3.960 -0.000 0.000 0.301 13 G HA3 0.165 4.125 3.960 -0.000 0.000 0.301 13 G C -0.852 174.048 174.900 -0.000 0.000 1.154 13 G CA -0.544 44.556 45.100 -0.000 0.000 0.852 13 G HN 0.132 8.421 8.290 -0.000 0.000 0.511 14 I N -0.218 120.352 120.570 -0.000 0.000 2.378 14 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 14 I C 0.649 176.766 176.117 -0.000 0.000 0.992 14 I CA -0.765 60.535 61.300 -0.000 0.000 1.154 14 I CB 1.481 39.481 38.000 -0.000 0.000 1.315 14 I HN 0.094 8.304 8.210 -0.000 0.000 0.448 15 G N 6.765 115.565 108.800 -0.000 0.000 2.543 15 G HA2 0.178 4.138 3.960 -0.000 0.000 0.290 15 G HA3 0.178 4.138 3.960 0.000 0.000 0.290 15 G C -1.801 173.099 174.900 -0.000 0.000 1.310 15 G CA -0.623 44.477 45.100 -0.000 0.000 1.025 15 G HN 0.231 8.521 8.290 -0.000 0.000 0.502 16 A N -1.587 121.233 122.820 -0.000 0.000 2.374 16 A HA 0.303 4.623 4.320 -0.000 0.000 0.305 16 A C -0.446 177.138 177.584 -0.000 0.000 1.053 16 A CA -0.218 51.819 52.037 -0.000 0.000 0.726 16 A CB 2.005 21.005 19.000 -0.001 0.000 1.229 16 A HN 0.054 8.204 8.150 -0.000 0.000 0.431 17 A N 5.423 128.243 122.820 -0.000 0.000 2.922 17 A HA 0.201 4.521 4.320 0.000 0.000 0.298 17 A C -0.247 177.337 177.584 0.000 0.000 1.588 17 A CA -0.399 51.639 52.037 0.000 0.000 1.288 17 A CB -0.843 18.157 19.000 0.000 0.000 1.130 17 A HN 0.303 8.453 8.150 -0.000 0.000 0.557 18 I N 0.677 121.248 120.570 0.000 0.000 2.532 18 I HA 0.282 4.451 4.170 -0.000 0.000 0.292 18 I C -0.998 175.120 176.117 0.001 0.000 1.014 18 I CA -0.435 60.865 61.300 0.000 0.000 1.340 18 I CB 0.640 38.640 38.000 0.000 0.000 1.422 18 I HN -0.368 7.842 8.210 0.000 0.000 0.528 19 V N 3.335 123.250 119.914 0.001 0.000 2.680 19 V HA 0.217 4.339 4.120 0.003 0.000 0.309 19 V C -0.122 175.974 176.094 0.003 0.000 1.052 19 V CA -0.479 61.822 62.300 0.002 0.000 0.908 19 V CB 1.893 33.718 31.823 0.002 0.000 1.001 19 V HN 0.011 8.201 8.190 0.000 0.000 0.431 20 G N 3.134 111.937 108.800 0.006 0.000 2.379 20 G HA2 0.251 4.214 3.960 0.006 0.000 0.327 20 G HA3 0.251 4.216 3.960 0.009 0.000 0.327 20 G C -0.991 173.916 174.900 0.012 0.000 1.145 20 G CA -0.666 44.439 45.100 0.008 0.000 0.905 20 G HN 0.041 8.334 8.290 0.006 0.000 0.466 21 L N 1.971 123.202 121.223 0.015 0.000 2.416 21 L HA 0.188 4.540 4.340 0.020 0.000 0.262 21 L C 0.597 177.491 176.870 0.041 0.000 1.093 21 L CA -0.873 53.980 54.840 0.023 0.000 0.801 21 L CB 1.192 43.262 42.059 0.017 0.000 1.191 21 L HN 0.169 8.406 8.230 0.011 0.000 0.459 22 D N 0.362 120.792 120.400 0.051 0.000 2.193 22 D HA 0.140 4.815 4.640 0.058 0.000 0.244 22 D C -1.160 175.216 176.300 0.127 0.000 1.064 22 D CA -0.070 53.968 54.000 0.064 0.000 0.845 22 D CB 0.484 41.306 40.800 0.036 0.000 1.148 22 D HN -0.058 8.338 8.370 0.043 0.000 0.464 23 H N 3.378 122.447 119.070 -0.001 0.000 3.235 23 H HA 0.181 4.737 4.556 -0.001 0.000 0.324 23 H C -1.505 173.823 175.328 -0.000 0.000 1.059 23 H CA 0.538 56.585 56.048 -0.001 0.000 1.497 23 H CB 1.071 30.833 29.762 -0.001 0.000 1.986 23 H HN 0.185 8.532 8.280 0.111 0.000 0.444 24 G N 4.059 112.651 108.800 -0.347 0.000 3.414 24 G HA2 0.072 3.951 3.960 -0.134 0.000 0.189 24 G HA3 0.072 3.947 3.960 -0.141 0.000 0.189 24 G C -1.153 173.571 174.900 -0.292 0.000 1.329 24 G CA -0.274 44.688 45.100 -0.230 0.000 0.851 24 G HN 0.309 8.381 8.290 -0.363 0.000 0.671 25 N N 1.792 120.393 118.700 -0.166 0.000 2.515 25 N HA 0.126 4.800 4.740 -0.110 0.000 0.279 25 N C -0.259 175.180 175.510 -0.118 0.000 1.164 25 N CA -0.371 52.608 53.050 -0.118 0.000 0.982 25 N CB 0.784 39.233 38.487 -0.064 0.000 1.170 25 N HN -0.042 8.263 8.380 -0.125 0.000 0.474 26 E N 1.705 121.858 120.200 -0.079 0.000 2.330 26 E HA 0.164 4.475 4.350 -0.065 0.000 0.256 26 E C -1.839 174.742 176.600 -0.033 0.000 1.146 26 E CA -0.766 55.603 56.400 -0.052 0.000 0.945 26 E CB 0.574 30.258 29.700 -0.025 0.000 1.182 26 E HN -0.025 8.298 8.360 -0.062 0.000 0.480 27 A N -0.320 122.487 122.820 -0.022 0.000 2.313 27 A HA 0.186 4.496 4.320 -0.017 0.000 0.323 27 A C -1.573 176.005 177.584 -0.011 0.000 1.133 27 A CA -0.678 51.349 52.037 -0.016 0.000 0.847 27 A CB 1.025 20.015 19.000 -0.016 0.000 1.308 27 A HN -0.101 8.038 8.150 -0.019 0.000 0.475 28 D N 0.060 120.455 120.400 -0.009 0.000 2.168 28 D HA 0.139 4.776 4.640 -0.005 0.000 0.246 28 D C -1.184 175.111 176.300 -0.008 0.000 1.050 28 D CA -0.412 53.584 54.000 -0.006 0.000 0.857 28 D CB 1.631 42.428 40.800 -0.004 0.000 1.169 28 D HN -0.012 8.353 8.370 -0.009 0.000 0.453 29 A N 0.868 123.684 122.820 -0.008 0.000 2.293 29 A HA 0.213 4.525 4.320 -0.013 0.000 0.302 29 A C -0.652 176.926 177.584 -0.010 0.000 1.119 29 A CA -0.021 52.010 52.037 -0.010 0.000 0.823 29 A CB 0.969 19.964 19.000 -0.008 0.000 1.097 29 A HN 0.229 8.376 8.150 -0.006 0.000 0.491 30 A N 1.746 124.558 122.820 -0.014 0.000 2.420 30 A HA 0.337 4.651 4.320 -0.009 0.000 0.291 30 A C -1.483 176.094 177.584 -0.012 0.000 1.228 30 A CA -0.520 51.510 52.037 -0.013 0.000 0.933 30 A CB 0.954 19.943 19.000 -0.020 0.000 1.428 30 A HN 0.232 8.371 8.150 -0.017 0.000 0.493 31 E N -1.434 118.760 120.200 -0.011 0.000 2.291 31 E HA 0.170 4.514 4.350 -0.010 0.000 0.276 31 E C -1.559 175.035 176.600 -0.009 0.000 0.896 31 E CA -0.359 56.035 56.400 -0.009 0.000 0.774 31 E CB 0.116 29.813 29.700 -0.006 0.000 1.227 31 E HN 0.037 8.391 8.360 -0.010 0.000 0.413 32 Q N 2.439 122.233 119.800 -0.010 0.000 2.666 32 Q HA 0.061 4.397 4.340 -0.007 0.000 0.276 32 Q C -1.443 174.551 176.000 -0.009 0.000 0.952 32 Q CA -0.860 54.937 55.803 -0.010 0.000 0.850 32 Q CB 0.853 29.583 28.738 -0.013 0.000 1.512 32 Q HN 0.052 8.316 8.270 -0.010 0.000 0.395 33 T N 0.377 114.927 114.554 -0.008 0.000 2.782 33 T HA 0.104 4.450 4.350 -0.007 0.000 0.298 33 T C -0.519 174.176 174.700 -0.008 0.000 0.944 33 T CA 0.648 62.744 62.100 -0.007 0.000 1.001 33 T CB -0.037 68.828 68.868 -0.005 0.000 0.932 33 T HN 0.104 8.340 8.240 -0.007 0.000 0.524 34 Q N 6.040 125.835 119.800 -0.008 0.000 2.709 34 Q HA 0.302 4.637 4.340 -0.008 0.000 0.232 34 Q C -2.704 173.292 176.000 -0.007 0.000 0.856 34 Q CA -1.457 54.341 55.803 -0.009 0.000 0.788 34 Q CB 1.576 30.306 28.738 -0.013 0.000 1.386 34 Q HN 0.251 8.516 8.270 -0.008 0.000 0.453 35 P HA 0.088 4.506 4.420 -0.004 0.000 0.266 35 P C -1.242 176.056 177.300 -0.002 0.000 1.419 35 P CA -0.284 62.814 63.100 -0.003 0.000 1.112 35 P CB -0.671 31.027 31.700 -0.002 0.000 1.438 36 T N 1.861 116.414 114.554 -0.003 0.000 2.806 36 T HA 0.105 4.456 4.350 0.002 0.000 0.290 36 T C 0.007 174.707 174.700 -0.000 0.000 0.966 36 T CA -0.767 61.333 62.100 -0.001 0.000 1.060 36 T CB 1.347 70.212 68.868 -0.004 0.000 0.927 36 T HN -0.249 7.988 8.240 -0.005 0.000 0.485 37 N N 3.323 122.025 118.700 0.003 0.000 2.415 37 N HA 0.038 4.778 4.740 0.001 0.000 0.176 37 N C 0.191 175.702 175.510 0.002 0.000 1.042 37 N CA 0.670 53.722 53.050 0.002 0.000 0.902 37 N CB 0.363 38.853 38.487 0.005 0.000 0.986 37 N HN 0.338 8.721 8.380 0.005 0.000 0.447 38 Q N -1.130 118.672 119.800 0.003 0.000 2.199 38 Q HA 0.091 4.431 4.340 -0.000 0.000 0.232 38 Q C -0.100 175.898 176.000 -0.004 0.000 0.969 38 Q CA -0.977 54.826 55.803 0.001 0.000 0.925 38 Q CB 0.902 29.644 28.738 0.007 0.000 1.198 38 Q HN -0.365 7.873 8.270 0.005 0.035 0.494 39 S N 0.878 116.574 115.700 -0.008 0.000 2.423 39 S HA -0.018 4.446 4.470 -0.010 0.000 0.302 39 S C -0.022 174.569 174.600 -0.014 0.000 1.143 39 S CA 0.003 58.196 58.200 -0.011 0.000 1.080 39 S CB -0.014 63.177 63.200 -0.014 0.000 1.081 39 S HN 0.105 8.410 8.310 -0.008 0.000 0.522 40 T N 5.957 120.503 114.554 -0.014 0.000 2.737 40 T HA 0.051 4.545 4.350 -0.012 -0.151 0.296 40 T C 0.142 174.829 174.700 -0.022 0.000 0.922 40 T CA -0.593 61.498 62.100 -0.016 0.000 1.079 40 T CB 0.383 69.240 68.868 -0.019 0.000 0.892 40 T HN 0.007 8.239 8.240 -0.013 0.000 0.514 41 T N 7.688 122.228 114.554 -0.023 0.000 2.888 41 T HA -0.080 4.256 4.350 -0.024 0.000 0.301 41 T C 0.464 175.144 174.700 -0.032 0.000 1.001 41 T CA 1.333 63.418 62.100 -0.026 0.000 1.147 41 T CB 0.762 69.615 68.868 -0.025 0.000 0.931 41 T HN 0.283 8.894 8.240 -0.021 -0.383 0.541 42 Q N 6.922 126.704 119.800 -0.031 0.000 2.348 42 Q HA -0.279 4.036 4.340 -0.042 0.000 0.280 42 Q C -0.957 175.010 176.000 -0.056 0.000 1.239 42 Q CA 1.691 57.471 55.803 -0.039 0.000 0.967 42 Q CB -0.528 28.193 28.738 -0.028 0.000 1.307 42 Q HN 0.485 8.740 8.270 -0.025 0.000 0.441 43 S N 7.084 122.728 115.700 -0.095 0.000 2.570 43 S HA 0.787 5.337 4.470 -0.138 -0.163 0.286 43 S C -0.271 174.186 174.600 -0.237 0.000 1.099 43 S CA -1.134 56.959 58.200 -0.179 0.000 0.913 43 S CB 3.359 66.415 63.200 -0.239 0.000 1.085 43 S HN -0.230 8.026 8.310 -0.090 0.000 0.480 44 T N 0.851 115.216 114.554 -0.316 0.000 2.732 44 T HA 0.169 4.439 4.350 -0.134 0.000 0.287 44 T C -0.467 174.033 174.700 -0.333 0.000 0.993 44 T CA -1.140 60.822 62.100 -0.229 0.000 0.966 44 T CB 0.691 69.522 68.868 -0.061 0.000 1.047 44 T HN 0.463 8.392 8.240 -0.340 0.107 0.527 45 S N -2.678 112.948 115.700 -0.123 0.000 2.524 45 S HA 0.133 4.541 4.470 -0.103 0.000 0.227 45 S C 0.321 174.943 174.600 0.037 0.000 1.304 45 S CA -0.271 57.892 58.200 -0.062 0.000 1.185 45 S CB 0.939 64.105 63.200 -0.056 0.000 1.104 45 S HN -0.071 8.207 8.310 -0.054 0.000 0.475 46 G N 3.462 112.343 108.800 0.136 0.000 3.636 46 G HA2 0.144 4.138 3.960 0.057 0.000 0.260 46 G HA3 0.144 4.156 3.960 0.087 0.000 0.260 46 G C -1.701 173.192 174.900 -0.011 0.000 1.014 46 G CA -0.606 44.538 45.100 0.074 0.000 1.797 46 G HN 0.402 8.870 8.290 0.296 0.000 0.637 47 S N 2.361 118.053 115.700 -0.013 0.000 2.416 47 S HA 0.182 4.828 4.470 -0.094 -0.233 0.287 47 S C -0.451 174.141 174.600 -0.014 0.000 1.139 47 S CA -0.058 58.116 58.200 -0.043 0.000 1.058 47 S CB 0.507 63.686 63.200 -0.035 0.000 0.967 47 S HN -0.490 7.774 8.310 0.002 0.047 0.495 48 S N 7.823 123.525 115.700 0.003 0.000 2.579 48 S HA 0.206 4.697 4.470 0.035 0.000 0.272 48 S C -1.740 172.935 174.600 0.126 0.000 1.141 48 S CA -0.285 57.952 58.200 0.061 0.000 0.843 48 S CB 2.465 65.712 63.200 0.078 0.000 1.122 48 S HN 0.468 8.656 8.310 -0.040 0.099 0.468 49 A N 0.593 123.472 122.820 0.099 0.000 2.475 49 A HA -0.142 4.238 4.320 0.101 0.000 0.239 49 A C -0.556 177.131 177.584 0.172 0.000 1.087 49 A CA 0.445 52.550 52.037 0.112 0.000 0.779 49 A CB 0.336 19.374 19.000 0.064 0.000 1.036 49 A HN 0.108 8.296 8.150 0.064 0.000 0.506 50 N N -0.835 117.952 118.700 0.144 0.000 2.418 50 N HA -0.234 4.439 4.740 -0.111 0.000 0.277 50 N C 0.193 175.659 175.510 -0.073 0.000 1.317 50 N CA 0.704 53.759 53.050 0.008 0.000 0.922 50 N CB -1.227 37.255 38.487 -0.007 0.000 1.194 50 N HN 0.356 8.804 8.380 0.114 0.000 0.485 51 L N 4.286 125.346 121.223 -0.272 0.000 2.667 51 L HA 0.094 4.401 4.340 -0.056 0.000 0.232 51 L C -0.085 176.717 176.870 -0.114 0.000 1.138 51 L CA -0.544 54.209 54.840 -0.146 0.000 0.921 51 L CB -0.070 41.902 42.059 -0.146 0.000 1.180 51 L HN 0.267 8.114 8.230 -0.638 0.000 0.487 52 Y N 0.387 120.576 120.300 -0.185 0.000 2.354 52 Y HA 0.040 4.544 4.550 -0.076 0.000 0.322 52 Y C -0.485 175.484 175.900 0.115 0.000 1.253 52 Y CA -0.272 57.811 58.100 -0.029 0.000 1.272 52 Y CB 2.506 40.960 38.460 -0.011 0.000 1.255 52 Y HN -0.493 7.988 8.280 -0.049 -0.231 0.500 53 T N 0.850 115.404 114.554 -0.000 0.000 2.901 53 T HA -0.121 4.141 4.350 -0.146 0.000 0.301 53 T C -0.784 173.727 174.700 -0.315 0.000 1.012 53 T CA 0.014 62.043 62.100 -0.118 0.000 1.135 53 T CB 0.864 69.619 68.868 -0.188 0.000 0.936 53 T HN 0.038 8.046 8.240 -0.387 0.000 0.539 54 A N 6.443 128.841 122.820 -0.704 0.000 2.395 54 A HA -0.086 2.458 4.320 -2.961 0.000 0.286 54 A C -0.343 176.718 177.584 -0.872 0.000 1.193 54 A CA 0.623 51.770 52.037 -1.483 0.000 0.852 54 A CB -0.682 17.575 19.000 -1.239 0.000 1.118 54 A HN 0.351 8.219 8.150 -0.470 0.000 0.524 55 G N 3.579 111.968 108.800 -0.686 0.000 3.302 55 G HA2 -0.141 3.527 3.960 -0.487 0.000 0.216 55 G HA3 -0.141 3.584 3.960 -0.392 0.000 0.216 55 G C -0.434 174.379 174.900 -0.144 0.000 1.008 55 G CA -0.020 44.840 45.100 -0.400 0.000 0.852 55 G HN 0.241 8.117 8.290 -0.691 0.000 0.485 56 Q N 0.429 120.203 119.800 -0.044 0.000 2.306 56 Q HA 0.284 4.608 4.340 -0.026 0.000 0.241 56 Q C 1.619 177.606 176.000 -0.021 0.000 0.948 56 Q CA -1.327 54.479 55.803 0.004 0.000 0.886 56 Q CB 0.930 29.714 28.738 0.077 0.000 1.227 56 Q HN -0.457 7.779 8.270 -0.055 0.000 0.457 57 C N -0.765 118.484 119.300 -0.085 0.000 2.411 57 C HA -0.350 4.019 4.460 -0.151 0.000 0.279 57 C C 0.990 175.487 174.990 -0.821 0.000 1.288 57 C CA 2.613 61.461 59.018 -0.285 0.000 1.764 57 C CB 0.119 27.925 27.740 0.109 0.000 1.974 57 C HN 0.494 8.700 8.230 -0.041 0.000 0.498 58 T N -0.671 113.528 114.554 -0.592 0.000 2.881 58 T HA -0.355 3.473 4.350 -0.870 0.000 0.270 58 T C 0.896 175.346 174.700 -0.417 0.000 1.068 58 T CA 2.740 64.421 62.100 -0.698 0.000 1.131 58 T CB -0.844 67.536 68.868 -0.813 0.000 0.871 58 T HN -0.539 7.428 8.240 -0.428 0.016 0.479 59 W N 3.567 124.574 121.300 -0.489 0.000 2.352 59 W HA -0.351 4.223 4.660 -0.143 0.000 0.322 59 W C 0.976 177.452 176.519 -0.073 0.000 1.208 59 W CA 4.680 61.911 57.345 -0.189 0.000 1.286 59 W CB 0.123 29.561 29.460 -0.036 0.000 1.167 59 W HN -0.350 7.564 8.180 -0.163 0.168 0.469 60 Y N -5.250 115.032 120.300 -0.029 0.000 2.274 60 Y HA -0.413 3.654 4.550 -0.806 0.000 0.290 60 Y C 1.666 177.463 175.900 -0.172 0.000 1.145 60 Y CA 1.955 59.881 58.100 -0.290 0.000 1.203 60 Y CB -1.831 36.634 38.460 0.008 0.000 0.984 60 Y HN -0.748 7.498 8.280 -0.056 0.000 0.533 61 V N 1.905 121.705 119.914 -0.191 0.000 2.343 61 V HA -0.513 3.686 4.120 0.132 0.000 0.247 61 V C 1.886 177.995 176.094 0.025 0.000 1.051 61 V CA 4.884 67.187 62.300 0.005 0.000 1.036 61 V CB -0.640 31.157 31.823 -0.043 0.000 0.654 61 V HN -0.685 7.076 8.190 -0.690 0.016 0.451 62 Y N 0.373 120.613 120.300 -0.100 0.000 2.207 62 Y HA -0.584 3.893 4.550 -0.121 0.000 0.287 62 Y C 1.153 176.914 175.900 -0.232 0.000 1.156 62 Y CA 4.161 62.171 58.100 -0.149 0.000 1.182 62 Y CB -0.012 38.355 38.460 -0.155 0.000 0.979 62 Y HN -0.232 8.098 8.280 0.084 0.000 0.521 63 D N -2.373 117.949 120.400 -0.129 0.000 2.137 63 D HA -0.276 4.294 4.640 -0.117 0.000 0.202 63 D C 2.694 178.853 176.300 -0.234 0.000 0.970 63 D CA 3.202 57.084 54.000 -0.197 0.000 0.837 63 D CB 0.039 40.632 40.800 -0.344 0.000 0.981 63 D HN -0.576 7.568 8.370 -0.202 0.105 0.475 64 K N -0.303 119.936 120.400 -0.268 0.000 2.152 64 K HA -0.251 3.849 4.320 -0.366 0.000 0.206 64 K C 1.843 177.938 176.600 -0.842 0.000 1.048 64 K CA 2.440 58.441 56.287 -0.476 0.000 0.933 64 K CB -0.075 32.179 32.500 -0.411 0.000 0.721 64 K HN 0.128 8.155 8.250 -0.195 0.107 0.447 65 V N -2.995 116.562 119.914 -0.596 0.000 3.646 65 V HA -0.019 3.799 4.120 -0.503 0.000 0.277 65 V C 0.088 176.018 176.094 -0.274 0.000 1.274 65 V CA -0.746 61.317 62.300 -0.396 0.000 1.164 65 V CB -0.286 31.464 31.823 -0.121 0.000 0.926 65 V HN -0.257 7.679 8.190 -0.390 0.019 0.442 66 G N -0.365 108.268 108.800 -0.278 0.000 2.166 66 G HA2 -0.371 3.496 3.960 -0.155 0.000 0.260 66 G HA3 -0.371 3.502 3.960 -0.145 0.000 0.260 66 G C 0.255 175.031 174.900 -0.207 0.000 0.986 66 G CA 0.622 45.610 45.100 -0.187 0.000 0.683 66 G HN -0.200 7.692 8.290 -0.315 0.209 0.527 67 G N -1.481 107.097 108.800 -0.369 0.000 2.168 67 G HA2 -0.491 2.754 3.960 -1.303 0.000 0.257 67 G HA3 -0.491 3.527 3.960 -0.216 -0.187 0.257 67 G C 0.019 174.634 174.900 -0.476 0.000 0.997 67 G CA 0.483 45.246 45.100 -0.561 0.000 0.708 67 G HN 0.041 8.027 8.290 -0.417 0.054 0.520 68 N N -1.985 116.502 118.700 -0.354 0.000 2.434 68 N HA -0.109 4.547 4.740 -0.140 0.000 0.196 68 N C -1.294 174.106 175.510 -0.183 0.000 1.183 68 N CA 1.180 54.116 53.050 -0.189 0.000 0.849 68 N CB 0.141 38.580 38.487 -0.080 0.000 0.992 68 N HN -0.598 7.539 8.380 -0.333 0.043 0.460 69 I N -6.926 113.326 120.570 -0.529 0.000 2.693 69 I HA 0.429 4.359 4.170 -0.400 0.000 0.303 69 I C -1.430 174.151 176.117 -0.894 0.000 1.025 69 I CA -2.385 58.434 61.300 -0.801 0.000 1.086 69 I CB 3.743 40.952 38.000 -1.319 0.000 1.268 69 I HN -0.984 6.648 8.210 -0.783 0.108 0.440 70 G N -0.197 107.958 108.800 -1.075 0.000 2.364 70 G HA2 0.012 3.803 3.960 -0.282 0.000 0.267 70 G HA3 0.012 3.682 3.960 -0.483 0.000 0.267 70 G C 0.486 174.957 174.900 -0.715 0.000 1.233 70 G CA -0.588 44.115 45.100 -0.661 0.000 0.885 70 G HN 0.122 7.595 8.290 -1.361 0.000 0.490 71 S N 4.458 120.069 115.700 -0.148 0.000 2.469 71 S HA -0.282 4.189 4.470 0.002 0.000 0.238 71 S C 1.393 175.995 174.600 0.003 0.000 0.998 71 S CA 3.157 61.328 58.200 -0.048 0.000 0.957 71 S CB -0.032 63.118 63.200 -0.083 0.000 0.764 71 S HN 0.214 8.510 8.310 -0.023 0.000 0.514 72 T N 0.593 115.140 114.554 -0.011 0.000 3.227 72 T HA -0.122 4.289 4.350 0.103 0.000 0.257 72 T C 0.576 175.443 174.700 0.278 0.000 1.162 72 T CA 0.457 62.627 62.100 0.117 0.000 1.051 72 T CB -0.616 68.321 68.868 0.115 0.000 0.953 72 T HN 0.026 8.167 8.240 -0.076 0.054 0.535 73 W N -1.210 120.070 121.300 -0.034 0.000 2.441 73 W HA -0.160 4.467 4.660 -0.055 0.000 0.302 73 W C 0.549 177.155 176.519 0.146 0.000 1.191 73 W CA 0.040 57.351 57.345 -0.057 0.000 1.327 73 W CB 0.203 29.422 29.460 -0.401 0.000 1.128 73 W HN -0.736 7.388 8.180 0.088 0.110 0.522 74 G N -2.913 106.199 108.800 0.520 0.000 2.715 74 G HA2 -0.331 3.886 3.960 0.429 0.000 0.221 74 G HA3 -0.331 3.852 3.960 0.372 0.000 0.221 74 G C -1.386 173.891 174.900 0.629 0.000 1.204 74 G CA -0.501 44.894 45.100 0.493 0.000 1.063 74 G HN -0.695 7.902 8.290 0.512 0.000 0.586 75 N N 2.708 121.661 118.700 0.421 0.000 2.463 75 N HA 0.074 4.932 4.740 0.197 0.000 0.270 75 N C 1.227 176.774 175.510 0.061 0.000 1.205 75 N CA -1.368 51.824 53.050 0.237 0.000 0.974 75 N CB 0.460 39.075 38.487 0.213 0.000 1.197 75 N HN 0.080 8.669 8.380 0.347 0.000 0.504 76 A N -1.200 121.423 122.820 -0.328 0.000 2.024 76 A HA -0.345 3.208 4.320 -1.278 0.000 0.220 76 A C 1.021 178.519 177.584 -0.145 0.000 1.164 76 A CA 2.904 54.586 52.037 -0.590 0.000 0.643 76 A CB -0.465 18.197 19.000 -0.563 0.000 0.806 76 A HN 0.713 8.707 8.150 -0.260 0.000 0.451 77 N N -2.522 116.172 118.700 -0.010 0.000 2.166 77 N HA -0.240 4.508 4.740 0.013 0.000 0.186 77 N C 1.151 176.707 175.510 0.077 0.000 1.019 77 N CA 2.670 55.743 53.050 0.038 0.000 0.856 77 N CB 0.059 38.577 38.487 0.052 0.000 0.993 77 N HN -0.240 8.169 8.380 0.013 -0.021 0.426 78 N N -1.153 117.635 118.700 0.146 0.000 2.405 78 N HA 0.028 4.813 4.740 0.075 0.000 0.175 78 N C 1.490 177.091 175.510 0.152 0.000 1.051 78 N CA 0.848 53.981 53.050 0.140 0.000 0.899 78 N CB 0.612 39.197 38.487 0.163 0.000 1.000 78 N HN -0.467 8.108 8.380 0.182 -0.086 0.451 79 W N 0.955 122.232 121.300 -0.038 0.000 2.280 79 W HA -0.542 4.104 4.660 -0.022 0.000 0.332 79 W C 1.766 178.016 176.519 -0.448 0.000 1.300 79 W CA 4.828 62.110 57.345 -0.104 0.000 1.274 79 W CB -1.213 28.300 29.460 0.089 0.000 1.141 79 W HN -0.306 8.045 8.180 0.462 0.106 0.474 80 A N -4.507 118.290 122.820 -0.038 0.000 1.933 80 A HA -0.389 3.798 4.320 -0.222 0.000 0.218 80 A C 2.288 179.740 177.584 -0.220 0.000 1.175 80 A CA 2.963 54.911 52.037 -0.148 0.000 0.628 80 A CB -1.160 17.824 19.000 -0.027 0.000 0.814 80 A HN 0.332 8.542 8.150 0.100 0.000 0.444 81 S N -0.553 115.052 115.700 -0.159 0.000 2.355 81 S HA -0.339 4.065 4.470 -0.111 0.000 0.222 81 S C 1.953 176.410 174.600 -0.239 0.000 1.031 81 S CA 2.716 60.831 58.200 -0.142 0.000 0.993 81 S CB -0.390 62.770 63.200 -0.066 0.000 0.859 81 S HN -0.419 7.757 8.310 -0.093 0.078 0.453 82 A N 0.920 123.528 122.820 -0.353 0.000 1.933 82 A HA -0.346 3.817 4.320 -0.262 0.000 0.218 82 A C 1.490 178.574 177.584 -0.834 0.000 1.175 82 A CA 2.838 54.574 52.037 -0.501 0.000 0.628 82 A CB -0.604 18.099 19.000 -0.496 0.000 0.814 82 A HN 0.246 8.225 8.150 -0.285 0.000 0.444 83 A N -1.202 120.841 122.820 -1.296 0.000 1.873 83 A HA -0.479 3.027 4.320 -1.358 0.000 0.218 83 A C 2.161 179.565 177.584 -0.301 0.000 1.193 83 A CA 3.207 54.584 52.037 -1.101 0.000 0.629 83 A CB -0.676 17.700 19.000 -1.041 0.000 0.826 83 A HN 0.483 7.740 8.150 -1.309 0.107 0.447 84 S N -1.465 114.101 115.700 -0.224 0.000 2.359 84 S HA -0.398 4.065 4.470 -0.010 0.000 0.224 84 S C 1.869 176.443 174.600 -0.043 0.000 1.035 84 S CA 3.846 62.002 58.200 -0.073 0.000 1.018 84 S CB -0.068 63.092 63.200 -0.066 0.000 0.876 84 S HN -0.321 7.810 8.310 -0.298 0.000 0.448 85 S N 0.230 115.878 115.700 -0.086 0.000 2.447 85 S HA -0.198 4.263 4.470 -0.015 0.000 0.233 85 S C 1.079 175.690 174.600 0.019 0.000 1.006 85 S CA 2.102 60.281 58.200 -0.036 0.000 0.957 85 S CB 0.044 63.214 63.200 -0.051 0.000 0.773 85 S HN -0.216 7.934 8.310 -0.156 0.066 0.507 86 A N -1.458 121.387 122.820 0.042 0.000 2.195 86 A HA 0.212 4.628 4.320 0.160 0.000 0.210 86 A C -0.813 176.927 177.584 0.261 0.000 1.165 86 A CA 0.025 52.179 52.037 0.195 0.000 0.806 86 A CB 0.858 20.059 19.000 0.335 0.000 0.847 86 A HN -0.108 7.859 8.150 -0.052 0.151 0.482 87 G N -3.856 105.067 108.800 0.205 0.000 2.288 87 G HA2 -0.310 3.700 3.960 0.083 0.000 0.205 87 G HA3 -0.310 3.706 3.960 0.092 0.000 0.205 87 G C -1.214 173.770 174.900 0.140 0.000 1.071 87 G CA -0.216 44.966 45.100 0.137 0.000 0.788 87 G HN -0.561 7.645 8.290 0.140 0.168 0.491 88 Y N -0.300 120.016 120.300 0.025 0.000 2.654 88 Y HA 0.200 4.795 4.550 0.075 0.000 0.328 88 Y C -0.183 175.738 175.900 0.035 0.000 1.174 88 Y CA -1.070 57.063 58.100 0.054 0.000 1.293 88 Y CB 2.275 40.791 38.460 0.093 0.000 1.464 88 Y HN -0.023 8.356 8.280 0.322 0.095 0.559 89 T N 4.035 118.730 114.554 0.235 0.000 2.821 89 T HA 0.209 4.623 4.350 0.106 0.000 0.307 89 T C -2.064 172.767 174.700 0.219 0.000 1.034 89 T CA 0.089 62.286 62.100 0.162 0.000 0.953 89 T CB 0.024 68.965 68.868 0.121 0.000 0.968 89 T HN 0.303 8.737 8.240 0.323 0.000 0.462 90 V N 7.981 127.989 119.914 0.156 0.000 2.350 90 V HA 0.528 4.982 4.120 0.253 -0.183 0.285 90 V C -1.015 175.179 176.094 0.167 0.000 1.014 90 V CA -1.406 60.998 62.300 0.173 0.000 0.831 90 V CB 0.294 32.163 31.823 0.076 0.000 1.000 90 V HN 0.474 8.728 8.190 0.106 0.000 0.433 91 N N 6.993 125.852 118.700 0.265 0.000 2.357 91 N HA 0.334 5.156 4.740 0.136 0.000 0.284 91 N C -1.295 174.406 175.510 0.318 0.000 1.236 91 N CA -1.341 51.827 53.050 0.197 0.000 0.774 91 N CB 4.078 42.605 38.487 0.066 0.000 1.534 91 N HN 0.427 9.069 8.380 0.438 0.000 0.478 92 N N -0.397 118.447 118.700 0.239 0.000 2.501 92 N HA -0.095 5.093 4.740 0.522 -0.135 0.195 92 N C -0.565 175.083 175.510 0.230 0.000 1.213 92 N CA 0.810 54.056 53.050 0.326 0.000 0.864 92 N CB 0.056 38.658 38.487 0.192 0.000 0.999 92 N HN 0.358 8.830 8.380 0.153 0.000 0.454 93 S N -1.294 114.488 115.700 0.137 0.000 2.465 93 S HA 0.178 4.610 4.470 -0.062 0.000 0.280 93 S C -1.704 172.694 174.600 -0.336 0.000 1.232 93 S CA -2.443 55.731 58.200 -0.043 0.000 1.066 93 S CB 0.376 63.537 63.200 -0.065 0.000 0.929 93 S HN -0.164 8.153 8.310 0.205 0.116 0.494 94 P HA -0.047 3.259 4.420 -1.856 0.000 0.273 94 P C -1.277 175.805 177.300 -0.363 0.000 1.319 94 P CA -0.085 62.531 63.100 -0.807 0.000 0.885 94 P CB -0.398 31.078 31.700 -0.373 0.000 1.015 95 E N 4.642 124.655 120.200 -0.311 0.000 2.383 95 E HA 0.107 4.414 4.350 -0.071 0.000 0.275 95 E C -2.137 174.408 176.600 -0.092 0.000 0.918 95 E CA -2.054 54.303 56.400 -0.073 0.000 0.764 95 E CB 3.221 33.008 29.700 0.145 0.000 1.252 95 E HN -0.457 7.573 8.360 -0.551 0.000 0.449 96 A N 1.510 124.295 122.820 -0.059 0.000 2.386 96 A HA -0.129 4.107 4.320 -0.141 0.000 0.248 96 A C 0.877 178.393 177.584 -0.112 0.000 1.082 96 A CA 0.338 52.319 52.037 -0.094 0.000 0.789 96 A CB 0.375 19.349 19.000 -0.043 0.000 1.025 96 A HN 0.236 8.367 8.150 -0.031 0.000 0.490 97 G N 0.618 109.266 108.800 -0.254 0.000 2.198 97 G HA2 -0.446 3.360 3.960 -0.257 0.000 0.257 97 G HA3 -0.446 3.514 3.960 0.000 0.000 0.257 97 G C -1.663 173.124 174.900 -0.188 0.000 1.042 97 G CA 0.416 45.401 45.100 -0.192 0.000 0.791 97 G HN 0.208 8.272 8.290 -0.376 0.000 0.502 98 S N -2.453 113.035 115.700 -0.353 0.000 2.595 98 S HA 0.816 5.357 4.470 -0.099 -0.130 0.281 98 S C -1.669 172.848 174.600 -0.139 0.000 1.117 98 S CA -1.107 56.965 58.200 -0.214 0.000 0.873 98 S CB 4.225 67.179 63.200 -0.410 0.000 1.108 98 S HN -0.862 7.142 8.310 -0.511 0.000 0.477 99 I N 1.796 122.371 120.570 0.008 0.000 2.354 99 I HA 0.532 4.907 4.170 0.019 -0.193 0.292 99 I C -0.787 175.277 176.117 -0.088 0.000 0.989 99 I CA -1.344 59.988 61.300 0.054 0.000 1.188 99 I CB 1.442 39.608 38.000 0.277 0.000 1.342 99 I HN 0.099 8.329 8.210 0.033 0.000 0.457 100 L N 3.561 124.615 121.223 -0.282 0.000 2.289 100 L HA 0.698 4.811 4.340 -0.689 -0.187 0.285 100 L C -1.662 174.968 176.870 -0.399 0.000 1.049 100 L CA -1.883 52.606 54.840 -0.585 0.000 0.804 100 L CB 1.211 42.736 42.059 -0.890 0.000 1.195 100 L HN -0.072 8.022 8.230 -0.226 0.000 0.428 101 Q N 3.803 123.448 119.800 -0.257 0.000 2.278 101 Q HA 0.268 4.474 4.340 -0.223 0.000 0.257 101 Q C -0.636 175.317 176.000 -0.080 0.000 0.928 101 Q CA -0.655 55.055 55.803 -0.156 0.000 0.932 101 Q CB 2.526 31.247 28.738 -0.030 0.000 1.221 101 Q HN 0.435 8.441 8.270 -0.235 0.123 0.434 102 S N 6.666 122.289 115.700 -0.127 0.000 2.460 102 S HA -0.051 4.632 4.470 0.356 0.000 0.226 102 S C 1.327 175.986 174.600 0.098 0.000 1.057 102 S CA 2.150 60.382 58.200 0.054 0.000 0.948 102 S CB 0.555 63.730 63.200 -0.043 0.000 0.822 102 S HN 0.814 8.998 8.310 -0.211 0.000 0.512 103 T N -0.758 113.812 114.554 0.027 0.000 11.905 103 T HA -0.566 3.789 4.350 0.010 0.000 0.415 103 T C -0.251 174.467 174.700 0.030 0.000 1.473 103 T CA 2.402 64.518 62.100 0.026 0.000 2.431 103 T CB -1.778 67.108 68.868 0.031 0.000 2.843 103 T HN -0.186 8.040 8.240 -0.023 0.000 0.889 104 A N 0.326 123.179 122.820 0.054 0.000 2.429 104 A HA -0.153 4.180 4.320 0.021 0.000 0.242 104 A C 1.362 178.966 177.584 0.035 0.000 1.088 104 A CA 0.869 52.932 52.037 0.043 0.000 0.784 104 A CB 0.124 19.163 19.000 0.066 0.000 1.038 104 A HN -0.245 7.840 8.150 0.084 0.115 0.501 105 G N -1.541 107.267 108.800 0.014 0.000 2.194 105 G HA2 -0.281 3.681 3.960 0.005 0.000 0.236 105 G HA3 -0.281 3.692 3.960 0.023 0.000 0.236 105 G C 0.175 175.068 174.900 -0.012 0.000 0.987 105 G CA 0.105 45.210 45.100 0.009 0.000 0.635 105 G HN 0.353 8.647 8.290 0.006 0.000 0.520 106 G N 0.726 109.492 108.800 -0.057 0.000 2.992 106 G HA2 -0.284 3.550 3.960 -0.209 0.000 0.229 106 G HA3 -0.284 3.539 3.960 -0.228 0.000 0.229 106 G C -0.387 174.367 174.900 -0.242 0.000 1.969 106 G CA 0.032 45.017 45.100 -0.192 0.000 1.603 106 G HN -0.357 7.837 8.290 -0.039 0.072 0.573 107 Y N 4.421 124.720 120.300 -0.003 0.000 2.490 107 Y HA 0.075 4.628 4.550 0.006 0.000 0.281 107 Y C -0.523 175.362 175.900 -0.026 0.000 1.174 107 Y CA -0.402 57.695 58.100 -0.004 0.000 1.295 107 Y CB 0.401 38.861 38.460 -0.001 0.000 1.062 107 Y HN 0.158 8.500 8.280 0.103 0.000 0.522 108 G N -2.427 106.422 108.800 0.083 0.000 2.712 108 G HA2 -0.447 3.681 3.960 0.028 0.000 0.686 108 G HA3 -0.447 3.596 3.960 -0.010 -0.089 0.686 108 G C -2.257 172.658 174.900 0.025 0.000 1.321 108 G CA -0.299 44.817 45.100 0.026 0.000 0.813 108 G HN -0.620 7.629 8.290 0.064 0.080 0.599 109 H N 0.043 119.029 119.070 -0.140 0.000 2.768 109 H HA 0.498 4.923 4.556 -0.219 0.000 0.371 109 H C -1.611 173.550 175.328 -0.279 0.000 1.151 109 H CA -1.481 54.451 56.048 -0.194 0.000 1.165 109 H CB 3.451 33.138 29.762 -0.125 0.000 1.722 109 H HN -0.114 8.171 8.280 0.008 0.000 0.543 110 V N -1.145 118.145 119.914 -1.040 0.000 3.188 110 V HA 1.133 5.030 4.120 -0.698 -0.195 0.305 110 V C -2.302 173.353 176.094 -0.733 0.000 1.232 110 V CA -3.082 58.730 62.300 -0.815 0.000 1.043 110 V CB 4.873 36.289 31.823 -0.678 0.000 1.068 110 V HN -0.360 7.163 8.190 -1.112 0.000 0.439 111 A N -0.982 121.614 122.820 -0.373 0.000 2.610 111 A HA 0.312 4.660 4.320 0.048 0.000 0.291 111 A C -3.203 174.413 177.584 0.053 0.000 1.086 111 A CA -0.607 51.386 52.037 -0.074 0.000 0.677 111 A CB 3.387 22.366 19.000 -0.035 0.000 1.278 111 A HN -0.312 7.630 8.150 -0.347 0.000 0.414 112 Y N 0.552 120.877 120.300 0.042 0.000 2.326 112 Y HA 0.246 4.945 4.550 0.046 -0.121 0.337 112 Y C -1.367 174.567 175.900 0.056 0.000 1.023 112 Y CA -1.050 57.082 58.100 0.052 0.000 1.143 112 Y CB 2.186 40.686 38.460 0.067 0.000 1.183 112 Y HN -0.393 8.072 8.280 0.309 0.000 0.485 113 V N 8.675 128.334 119.914 -0.425 0.000 2.397 113 V HA -0.190 4.012 4.120 -0.073 -0.126 0.262 113 V C 0.127 176.036 176.094 -0.309 0.000 1.047 113 V CA 1.342 63.488 62.300 -0.256 0.000 1.003 113 V CB -1.030 30.705 31.823 -0.146 0.000 1.037 113 V HN 0.803 8.657 8.190 -0.561 0.000 0.480 114 E N 9.871 130.044 120.200 -0.045 0.000 2.046 114 E HA -0.198 4.227 4.350 0.125 0.000 0.190 114 E C -0.088 176.519 176.600 0.012 0.000 0.982 114 E CA 2.504 58.934 56.400 0.051 0.000 0.800 114 E CB 0.532 30.290 29.700 0.098 0.000 0.756 114 E HN 0.382 8.749 8.360 0.012 0.000 0.449 115 N N -3.893 114.808 118.700 0.002 0.000 2.636 115 N HA 0.099 4.834 4.740 -0.008 0.000 0.261 115 N C -2.913 172.597 175.510 0.001 0.000 1.195 115 N CA 0.008 53.060 53.050 0.002 0.000 0.902 115 N CB 2.787 41.284 38.487 0.017 0.000 1.627 115 N HN -0.655 7.729 8.380 0.006 0.000 0.491 116 V N 2.710 122.619 119.914 -0.007 0.000 2.487 116 V HA 0.350 4.607 4.120 0.005 -0.134 0.298 116 V C -1.222 174.871 176.094 -0.003 0.000 1.028 116 V CA -1.293 61.003 62.300 -0.008 0.000 0.860 116 V CB 2.303 34.105 31.823 -0.036 0.000 0.991 116 V HN 0.247 8.430 8.190 -0.010 0.000 0.427 117 N N 6.364 125.067 118.700 0.005 0.000 2.513 117 N HA 0.151 4.895 4.740 0.005 0.000 0.274 117 N C 0.882 176.393 175.510 0.001 0.000 1.189 117 N CA -0.305 52.749 53.050 0.006 0.000 0.975 117 N CB 1.431 39.926 38.487 0.013 0.000 1.157 117 N HN 0.177 8.563 8.380 0.011 0.000 0.465 118 S N 1.442 117.143 115.700 0.001 0.000 2.400 118 S HA -0.304 4.163 4.470 -0.005 0.000 0.232 118 S C 0.699 175.300 174.600 0.001 0.000 1.025 118 S CA 2.803 61.002 58.200 -0.001 0.000 0.993 118 S CB -0.086 63.114 63.200 -0.000 0.000 0.808 118 S HN 0.516 8.828 8.310 0.003 0.000 0.478 119 D N -1.042 119.361 120.400 0.005 0.000 2.190 119 D HA -0.153 4.491 4.640 0.007 0.000 0.200 119 D C 0.632 176.938 176.300 0.009 0.000 0.992 119 D CA 0.972 54.977 54.000 0.008 0.000 0.854 119 D CB 0.184 40.991 40.800 0.012 0.000 0.936 119 D HN 0.055 8.421 8.370 0.006 0.008 0.462 120 G N -2.757 106.048 108.800 0.009 0.000 2.253 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.209 120 G HA3 -0.244 3.723 3.960 0.012 0.000 0.209 120 G C -0.539 174.376 174.900 0.025 0.000 0.997 120 G CA -0.516 44.590 45.100 0.010 0.000 0.640 120 G HN -0.137 7.983 8.290 0.007 0.175 0.496 121 S N 3.610 119.328 115.700 0.030 0.000 2.525 121 S HA -0.065 4.592 4.470 0.058 -0.152 0.285 121 S C -0.212 174.418 174.600 0.050 0.000 1.283 121 S CA 0.654 58.882 58.200 0.045 0.000 1.072 121 S CB 0.557 63.781 63.200 0.040 0.000 0.867 121 S HN -0.704 7.698 8.310 0.024 -0.078 0.492 122 V N 6.242 126.203 119.914 0.078 0.000 2.350 122 V HA 0.187 4.340 4.120 0.054 0.000 0.276 122 V C -0.895 175.250 176.094 0.085 0.000 1.028 122 V CA -0.360 61.993 62.300 0.088 0.000 0.860 122 V CB 0.771 32.692 31.823 0.164 0.000 0.990 122 V HN 0.708 8.956 8.190 0.097 0.000 0.453 123 E N 9.334 129.569 120.200 0.059 0.000 2.001 123 E HA 0.173 4.720 4.350 0.060 -0.162 0.279 123 E C -1.081 175.552 176.600 0.055 0.000 1.045 123 E CA -0.787 55.646 56.400 0.055 0.000 0.833 123 E CB -0.049 29.678 29.700 0.044 0.000 1.077 123 E HN 0.584 8.971 8.360 0.045 0.000 0.397 124 V N 2.389 122.340 119.914 0.062 0.000 2.370 124 V HA 0.650 4.969 4.120 0.053 -0.167 0.283 124 V C -1.284 174.861 176.094 0.085 0.000 1.023 124 V CA -2.334 60.002 62.300 0.061 0.000 0.857 124 V CB 1.155 32.995 31.823 0.028 0.000 0.985 124 V HN 0.682 8.819 8.190 0.065 0.093 0.443 125 S N 6.220 121.996 115.700 0.128 0.000 2.474 125 S HA 0.215 4.905 4.470 0.080 -0.172 0.276 125 S C -0.756 173.919 174.600 0.125 0.000 1.227 125 S CA -0.033 58.240 58.200 0.121 0.000 1.050 125 S CB 0.474 63.766 63.200 0.154 0.000 0.939 125 S HN 0.836 9.241 8.310 0.159 0.000 0.490 126 E N 6.097 126.315 120.200 0.031 0.000 2.272 126 E HA 0.465 4.780 4.350 -0.058 0.000 0.269 126 E C -1.748 174.617 176.600 -0.391 0.000 0.877 126 E CA -2.079 54.263 56.400 -0.095 0.000 0.755 126 E CB 3.778 33.566 29.700 0.147 0.000 1.192 126 E HN 0.555 8.926 8.360 0.019 0.000 0.422 127 M N 5.759 124.709 119.600 -1.084 0.000 2.146 127 M HA -0.059 4.335 4.480 -0.306 -0.098 0.352 127 M C -0.855 175.286 176.300 -0.266 0.000 1.343 127 M CA 0.724 55.656 55.300 -0.613 0.000 1.115 127 M CB 0.393 32.618 32.600 -0.624 0.000 1.657 127 M HN 0.657 7.422 8.290 -2.541 0.000 0.471 128 N N 5.269 123.922 118.700 -0.077 0.000 2.376 128 N HA -0.067 4.685 4.740 0.020 0.000 0.177 128 N C 1.106 176.695 175.510 0.133 0.000 1.024 128 N CA 2.051 55.112 53.050 0.019 0.000 0.893 128 N CB 1.364 39.856 38.487 0.008 0.000 0.980 128 N HN 0.341 8.677 8.380 -0.074 0.000 0.439 129 Y N -2.479 117.796 120.300 -0.042 0.000 2.740 129 Y HA -0.558 4.095 4.550 -0.027 -0.119 0.482 129 Y C -1.664 174.224 175.900 -0.020 0.000 1.156 129 Y CA 3.138 61.222 58.100 -0.026 0.000 2.839 129 Y CB -1.316 37.134 38.460 -0.016 0.000 0.979 129 Y HN 0.274 8.595 8.280 0.069 0.000 0.561 130 N N 2.769 121.483 118.700 0.023 0.000 2.360 130 N HA -0.345 4.328 4.740 -0.113 0.000 0.292 130 N C 0.150 175.588 175.510 -0.120 0.000 1.330 130 N CA 1.936 54.951 53.050 -0.059 0.000 1.009 130 N CB -0.603 37.905 38.487 0.036 0.000 1.419 130 N HN -0.177 8.230 8.380 0.186 0.084 0.487 131 G N 2.437 111.110 108.800 -0.211 0.000 3.345 131 G HA2 -0.150 3.745 3.960 -0.107 0.000 0.199 131 G HA3 -0.150 3.751 3.960 -0.097 0.000 0.199 131 G C -1.457 173.343 174.900 -0.167 0.000 1.057 131 G CA -0.354 44.661 45.100 -0.142 0.000 0.865 131 G HN -0.239 7.848 8.290 -0.339 0.000 0.449 132 G N -0.418 108.234 108.800 -0.247 0.000 2.523 132 G HA2 0.224 4.072 3.960 -0.188 0.000 0.291 132 G HA3 0.224 4.137 3.960 -0.078 0.000 0.291 132 G C -2.528 172.226 174.900 -0.244 0.000 1.450 132 G CA -0.007 44.979 45.100 -0.190 0.000 0.790 132 G HN -0.287 7.810 8.290 -0.321 0.000 0.496 133 P HA -0.037 4.296 4.420 -0.145 0.000 0.220 133 P C -0.764 176.355 177.300 -0.303 0.000 1.148 133 P CA 1.355 64.346 63.100 -0.181 0.000 0.803 133 P CB 0.361 31.983 31.700 -0.131 0.000 0.782 134 F N -4.166 115.818 119.950 0.057 0.000 2.805 134 F HA 0.221 4.819 4.527 0.117 0.000 0.317 134 F C -0.813 174.998 175.800 0.018 0.000 1.146 134 F CA -1.657 56.383 58.000 0.066 0.000 1.265 134 F CB 0.328 39.357 39.000 0.049 0.000 0.992 134 F HN -0.605 7.789 8.300 0.203 0.028 0.511 135 S N 5.343 121.097 115.700 0.090 0.000 3.355 135 S HA -0.111 4.389 4.470 0.050 0.000 0.293 135 S C -1.095 173.518 174.600 0.022 0.000 1.197 135 S CA 1.730 59.951 58.200 0.036 0.000 1.117 135 S CB -1.042 62.141 63.200 -0.028 0.000 1.587 135 S HN -0.516 7.647 8.310 0.026 0.163 0.536 136 V N 5.901 125.834 119.914 0.033 0.000 2.850 136 V HA 0.181 4.358 4.120 -0.078 -0.104 0.315 136 V C -0.485 175.607 176.094 -0.005 0.000 1.064 136 V CA -1.109 61.181 62.300 -0.017 0.000 0.979 136 V CB 2.328 34.153 31.823 0.003 0.000 1.039 136 V HN -0.138 8.071 8.190 0.068 0.022 0.452 137 S N 4.263 119.953 115.700 -0.017 0.000 2.546 137 S HA 0.248 4.727 4.470 0.015 0.000 0.272 137 S C -1.473 173.140 174.600 0.021 0.000 1.140 137 S CA -1.323 56.881 58.200 0.007 0.000 0.920 137 S CB 3.129 66.333 63.200 0.007 0.000 1.083 137 S HN 0.674 8.955 8.310 -0.049 0.000 0.476 138 E N 5.470 125.690 120.200 0.034 0.000 1.865 138 E HA -0.011 4.492 4.350 0.058 -0.118 0.269 138 E C -0.536 176.092 176.600 0.046 0.000 1.177 138 E CA -0.538 55.891 56.400 0.048 0.000 0.932 138 E CB -0.658 29.072 29.700 0.050 0.000 1.066 138 E HN 0.438 8.816 8.360 0.031 0.000 0.405 139 R N 6.714 127.245 120.500 0.052 0.000 2.345 139 R HA -0.076 4.293 4.340 0.048 0.000 0.331 139 R C -0.554 175.781 176.300 0.059 0.000 1.067 139 R CA 0.206 56.338 56.100 0.054 0.000 0.962 139 R CB 0.310 30.647 30.300 0.062 0.000 0.987 139 R HN 0.392 8.696 8.270 0.056 0.000 0.451 140 T N 9.142 123.729 114.554 0.055 0.000 2.863 140 T HA -0.035 4.483 4.350 0.061 -0.132 0.299 140 T C -0.667 174.074 174.700 0.069 0.000 0.973 140 T CA 0.884 63.019 62.100 0.058 0.000 0.994 140 T CB -0.494 68.401 68.868 0.046 0.000 0.961 140 T HN 0.266 8.535 8.240 0.048 0.000 0.552 141 I N 7.912 128.536 120.570 0.090 0.000 2.472 141 I HA 0.069 4.300 4.170 0.103 0.000 0.290 141 I C -0.186 175.993 176.117 0.102 0.000 1.016 141 I CA -0.434 60.934 61.300 0.114 0.000 1.348 141 I CB 1.647 39.750 38.000 0.171 0.000 1.417 141 I HN 0.607 8.873 8.210 0.093 0.000 0.521 142 S N 4.061 119.815 115.700 0.090 0.000 2.572 142 S HA -0.021 4.484 4.470 0.058 0.000 0.279 142 S C 1.282 175.927 174.600 0.074 0.000 1.341 142 S CA 0.755 58.996 58.200 0.068 0.000 1.043 142 S CB 0.441 63.671 63.200 0.051 0.000 0.887 142 S HN 0.178 8.542 8.310 0.091 0.000 0.516 143 A N 6.369 129.222 122.820 0.056 0.000 1.903 143 A HA -0.285 4.195 4.320 0.066 -0.121 0.219 143 A C 2.246 179.857 177.584 0.045 0.000 1.191 143 A CA 3.656 55.724 52.037 0.051 0.000 0.638 143 A CB -0.109 18.909 19.000 0.029 0.000 0.823 143 A HN 0.818 8.995 8.150 0.045 0.000 0.451 144 G N -2.583 106.232 108.800 0.026 0.000 2.446 144 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 144 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 144 G C 1.305 176.194 174.900 -0.019 0.000 1.168 144 G CA 1.584 46.687 45.100 0.005 0.000 0.771 144 G HN 0.154 8.459 8.290 0.026 0.000 0.551 145 E N 1.342 121.538 120.200 -0.006 0.000 2.107 145 E HA -0.165 4.108 4.350 -0.128 0.000 0.191 145 E C 2.330 178.874 176.600 -0.092 0.000 0.982 145 E CA 1.745 58.113 56.400 -0.053 0.000 0.809 145 E CB -0.235 29.489 29.700 0.040 0.000 0.756 145 E HN -0.585 7.788 8.360 0.023 0.000 0.459 146 A N 0.549 123.437 122.820 0.113 0.000 1.877 146 A HA -0.305 4.350 4.320 0.559 0.000 0.216 146 A C 2.041 179.807 177.584 0.303 0.000 1.186 146 A CA 3.101 55.329 52.037 0.319 0.000 0.620 146 A CB -0.417 18.772 19.000 0.315 0.000 0.822 146 A HN 0.462 8.679 8.150 0.111 0.000 0.443 147 S N -3.771 112.031 115.700 0.171 0.000 2.500 147 S HA -0.249 4.415 4.470 0.322 0.000 0.239 147 S C 0.633 175.267 174.600 0.056 0.000 0.989 147 S CA 2.836 61.136 58.200 0.167 0.000 0.951 147 S CB -0.179 63.063 63.200 0.070 0.000 0.759 147 S HN 0.011 8.387 8.310 0.110 0.000 0.523 148 S N -0.974 114.631 115.700 -0.160 0.000 2.555 148 S HA -0.094 4.283 4.470 -0.155 0.000 0.230 148 S C -0.071 174.321 174.600 -0.346 0.000 0.978 148 S CA 1.168 59.183 58.200 -0.309 0.000 0.934 148 S CB 0.370 63.281 63.200 -0.481 0.000 0.766 148 S HN -0.605 7.400 8.310 -0.202 0.183 0.533 149 Y N -1.691 118.618 120.300 0.015 0.000 2.496 149 Y HA 0.034 4.605 4.550 -0.078 -0.067 0.331 149 Y C -0.612 175.225 175.900 -0.105 0.000 1.140 149 Y CA -0.733 57.300 58.100 -0.112 0.000 1.166 149 Y CB 1.718 40.007 38.460 -0.285 0.000 1.249 149 Y HN -0.551 7.516 8.280 -0.058 0.178 0.479 150 N N 0.125 118.858 118.700 0.055 0.000 2.408 150 N HA 0.094 4.928 4.740 0.156 0.000 0.257 150 N C -1.376 174.119 175.510 -0.025 0.000 1.064 150 N CA -0.326 52.763 53.050 0.065 0.000 0.952 150 N CB 0.311 38.833 38.487 0.058 0.000 1.093 150 N HN -0.016 8.412 8.380 0.081 0.000 0.490 151 Y N 3.680 124.039 120.300 0.098 0.000 2.350 151 Y HA 0.232 5.011 4.550 -0.028 -0.246 0.340 151 Y C -0.107 175.800 175.900 0.011 0.000 1.006 151 Y CA -0.312 57.785 58.100 -0.005 0.000 1.166 151 Y CB 0.817 39.227 38.460 -0.083 0.000 1.168 151 Y HN 0.111 8.572 8.280 0.456 0.093 0.502 152 I N 4.040 124.672 120.570 0.102 0.000 2.322 152 I HA 0.147 4.615 4.170 0.231 -0.159 0.292 152 I C -0.387 175.793 176.117 0.106 0.000 1.060 152 I CA -0.791 60.607 61.300 0.164 0.000 1.309 152 I CB -0.419 37.697 38.000 0.194 0.000 1.415 152 I HN 0.882 9.023 8.210 0.066 0.108 0.492 153 H N 7.962 127.146 119.070 0.190 0.000 2.473 153 H HA 0.330 4.968 4.556 0.137 0.000 0.327 153 H C -0.271 175.154 175.328 0.161 0.000 1.105 153 H CA -1.452 54.684 56.048 0.147 0.000 1.280 153 H CB 1.587 31.404 29.762 0.091 0.000 1.450 153 H HN 0.884 9.441 8.280 0.462 0.000 0.492 154 L N 5.035 126.398 121.223 0.234 0.000 2.315 154 L HA 0.067 4.516 4.340 0.182 0.000 0.278 154 L C -1.033 175.887 176.870 0.085 0.000 1.088 154 L CA -0.499 54.439 54.840 0.164 0.000 0.899 154 L CB -1.529 40.619 42.059 0.148 0.000 1.277 154 L HN 0.004 8.354 8.230 0.200 0.000 0.431 155 N N 0.000 118.724 118.700 0.040 0.000 1.763 155 N HA 0.000 4.749 4.740 0.015 0.000 0.220 155 N CA 0.000 53.050 53.050 0.001 0.000 0.885 155 N CB 0.000 38.487 38.487 0.000 0.000 1.341 155 N HN 0.000 8.405 8.380 0.042 0.000 0.667