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 3lyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE THATSTETIH YVNEDGDQVF EDGGGKLDFT RTVTIDDVTN EVVEYGEWTP DATA SEQUENCE VTDDEFAAVT SPDKDGYTPD TSEVAAQKPD XTDGPDGTVK DVEVTVTYTA DATA SEQUENCE NP 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.810 174.700 0.184 0.000 1.109 1 T CA 0.000 62.198 62.100 0.164 0.000 1.349 1 T CB 0.000 68.983 68.868 0.191 0.000 0.612 2 H N 1.420 120.540 119.070 0.084 0.000 2.854 2 H HA 0.677 5.234 4.556 0.001 0.000 0.275 2 H C 0.156 175.463 175.328 -0.035 0.000 1.198 2 H CA -0.037 56.026 56.048 0.026 0.000 1.489 2 H CB 0.946 30.706 29.762 -0.003 0.000 1.519 2 H HN 0.939 9.219 8.280 -0.000 0.000 0.503 3 A N 3.714 126.429 122.820 -0.175 0.000 2.390 3 A HA 0.183 4.504 4.320 0.001 0.000 0.232 3 A C 0.448 177.923 177.584 -0.182 0.000 1.233 3 A CA -0.033 51.888 52.037 -0.194 0.000 0.907 3 A CB 0.340 19.425 19.000 0.141 0.000 0.967 3 A HN 0.457 8.607 8.150 -0.000 0.000 0.512 4 T N 0.775 115.130 114.554 -0.332 0.000 2.758 4 T HA 0.400 4.751 4.350 0.001 0.000 0.285 4 T C -0.113 174.483 174.700 -0.174 0.000 0.981 4 T CA -0.044 61.949 62.100 -0.178 0.000 0.965 4 T CB 1.190 69.970 68.868 -0.148 0.000 0.927 4 T HN 0.175 8.415 8.240 -0.000 0.000 0.448 5 S N 2.894 118.638 115.700 0.074 0.000 2.537 5 S HA 0.485 4.956 4.470 0.001 0.000 0.275 5 S C -0.069 174.739 174.600 0.346 0.000 1.272 5 S CA -0.451 57.883 58.200 0.224 0.000 1.050 5 S CB 0.395 63.776 63.200 0.302 0.000 0.961 5 S HN 0.637 8.947 8.310 -0.000 0.000 0.496 6 T N 4.234 118.934 114.554 0.242 0.000 2.779 6 T HA 0.320 4.671 4.350 0.001 0.000 0.280 6 T C -0.642 174.008 174.700 -0.083 0.000 0.987 6 T CA -0.531 61.646 62.100 0.128 0.000 0.966 6 T CB 1.138 70.049 68.868 0.070 0.000 0.933 6 T HN 0.726 8.966 8.240 -0.000 0.000 0.442 7 E N 2.662 122.621 120.200 -0.402 0.000 2.146 7 E HA 0.377 4.728 4.350 0.001 0.000 0.282 7 E C -0.953 175.398 176.600 -0.414 0.000 0.989 7 E CA -0.518 55.457 56.400 -0.710 0.000 0.799 7 E CB 0.683 29.454 29.700 -1.547 0.000 1.088 7 E HN 0.451 8.811 8.360 -0.000 0.000 0.397 8 T N 5.821 120.156 114.554 -0.364 0.000 2.815 8 T HA 0.407 4.758 4.350 0.001 0.000 0.289 8 T C -0.072 174.302 174.700 -0.543 0.000 1.000 8 T CA -0.478 61.383 62.100 -0.398 0.000 0.958 8 T CB 0.399 69.040 68.868 -0.378 0.000 0.944 8 T HN 0.409 8.649 8.240 -0.000 0.000 0.442 9 I N 4.465 124.722 120.570 -0.521 0.000 2.328 9 I HA 0.243 4.413 4.170 0.001 0.000 0.287 9 I C 0.117 175.791 176.117 -0.738 0.000 1.012 9 I CA -0.867 60.072 61.300 -0.603 0.000 1.195 9 I CB 0.618 38.279 38.000 -0.565 0.000 1.350 9 I HN 0.517 8.727 8.210 -0.000 0.000 0.464 10 H N 6.425 125.279 119.070 -0.360 0.000 2.742 10 H HA 0.215 4.772 4.556 0.002 0.000 0.302 10 H C -1.083 174.098 175.328 -0.245 0.000 1.069 10 H CA -0.059 55.851 56.048 -0.229 0.000 1.446 10 H CB 0.562 30.264 29.762 -0.099 0.000 1.462 10 H HN 0.361 8.641 8.280 -0.000 0.000 0.499 11 Y N 2.509 122.962 120.300 0.255 0.000 2.417 11 Y HA 0.287 4.838 4.550 0.001 0.000 0.336 11 Y C 0.569 176.626 175.900 0.261 0.000 0.961 11 Y CA -0.651 57.654 58.100 0.343 0.000 1.215 11 Y CB 0.976 39.712 38.460 0.460 0.000 1.120 11 Y HN 0.371 8.651 8.280 -0.000 0.000 0.499 12 V N 0.289 120.438 119.914 0.392 0.000 3.158 12 V HA 0.739 4.860 4.120 0.001 0.000 0.311 12 V C -0.629 175.614 176.094 0.247 0.000 1.181 12 V CA -1.143 61.291 62.300 0.224 0.000 1.054 12 V CB 2.084 33.984 31.823 0.128 0.000 1.085 12 V HN 0.652 8.842 8.190 -0.000 0.000 0.446 13 N N -0.406 118.377 118.700 0.139 0.000 2.538 13 N HA 0.335 5.076 4.740 0.001 0.000 0.292 13 N C 0.472 176.069 175.510 0.144 0.000 1.262 13 N CA -0.191 52.962 53.050 0.172 0.000 0.976 13 N CB 0.136 38.693 38.487 0.116 0.000 1.161 13 N HN 0.751 9.131 8.380 -0.000 0.000 0.598 14 E N -1.175 119.115 120.200 0.150 0.000 2.267 14 E HA -0.143 4.208 4.350 0.001 0.000 0.197 14 E C 0.036 176.675 176.600 0.066 0.000 0.998 14 E CA 1.083 57.542 56.400 0.098 0.000 0.830 14 E CB -0.152 29.601 29.700 0.089 0.000 0.751 14 E HN 0.520 8.880 8.360 -0.000 0.000 0.491 15 D N -0.778 119.660 120.400 0.062 0.000 2.340 15 D HA 0.028 4.669 4.640 0.001 0.000 0.220 15 D C 1.177 177.492 176.300 0.025 0.000 1.039 15 D CA 0.793 54.815 54.000 0.037 0.000 0.866 15 D CB 0.852 41.671 40.800 0.031 0.000 0.913 15 D HN 0.318 8.688 8.370 -0.000 0.000 0.523 16 G N 1.576 110.397 108.800 0.034 0.000 2.157 16 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 16 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 16 G C -0.208 174.697 174.900 0.008 0.000 0.979 16 G CA -0.215 44.897 45.100 0.018 0.000 0.650 16 G HN 0.200 8.490 8.290 -0.000 0.000 0.529 17 D N 0.654 121.059 120.400 0.010 0.000 2.304 17 D HA 0.317 4.958 4.640 0.001 0.000 0.250 17 D C 0.731 177.025 176.300 -0.010 0.000 1.107 17 D CA -0.093 53.901 54.000 -0.010 0.000 0.885 17 D CB 1.042 41.828 40.800 -0.023 0.000 1.192 17 D HN 0.496 8.866 8.370 -0.000 0.000 0.436 18 Q N 1.275 121.070 119.800 -0.009 0.000 2.274 18 Q HA 0.088 4.429 4.340 0.001 0.000 0.280 18 Q C 0.687 176.638 176.000 -0.081 0.000 1.047 18 Q CA -0.099 55.711 55.803 0.012 0.000 0.907 18 Q CB 0.798 29.555 28.738 0.033 0.000 1.171 18 Q HN 0.426 8.696 8.270 -0.000 0.000 0.381 19 V N 1.411 121.243 119.914 -0.137 0.000 3.645 19 V HA 0.412 4.533 4.120 0.001 0.000 0.275 19 V C -0.151 175.482 176.094 -0.768 0.000 1.356 19 V CA -0.044 61.965 62.300 -0.485 0.000 1.051 19 V CB -0.042 31.369 31.823 -0.687 0.000 0.828 19 V HN 0.522 8.712 8.190 -0.000 0.000 0.441 20 F N -0.313 119.597 119.950 -0.065 0.000 2.645 20 F HA 0.683 5.211 4.527 0.002 0.000 0.310 20 F C 0.011 175.864 175.800 0.089 0.000 1.102 20 F CA -1.211 56.755 58.000 -0.057 0.000 0.952 20 F CB 1.378 40.261 39.000 -0.197 0.000 1.326 20 F HN -0.227 8.073 8.300 -0.000 0.000 0.456 21 E N 1.021 121.397 120.200 0.293 0.000 2.415 21 E HA 0.055 4.406 4.350 0.001 0.000 0.262 21 E C -0.799 175.972 176.600 0.285 0.000 1.038 21 E CA -0.066 56.460 56.400 0.210 0.000 0.921 21 E CB 0.352 30.133 29.700 0.134 0.000 0.950 21 E HN 0.366 8.726 8.360 -0.000 0.000 0.438 22 D N 0.957 121.467 120.400 0.184 0.000 2.525 22 D HA 0.097 4.737 4.640 0.001 0.000 0.235 22 D C 0.487 176.849 176.300 0.105 0.000 1.137 22 D CA 0.570 54.627 54.000 0.095 0.000 0.868 22 D CB 0.578 41.371 40.800 -0.011 0.000 1.180 22 D HN 0.434 8.804 8.370 -0.000 0.000 0.465 23 G N -0.198 108.639 108.800 0.063 0.000 2.531 23 G HA2 0.672 4.633 3.960 0.001 0.000 0.313 23 G HA3 0.672 4.633 3.960 0.001 0.000 0.313 23 G C 0.318 175.176 174.900 -0.070 0.000 1.238 23 G CA 0.073 45.242 45.100 0.116 0.000 0.994 23 G HN 0.731 9.021 8.290 -0.000 0.000 0.493 24 G N -1.998 106.771 108.800 -0.051 0.000 2.341 24 G HA2 0.555 4.516 3.960 0.001 0.000 0.196 24 G HA3 0.555 4.516 3.960 0.001 0.000 0.196 24 G C 0.150 175.018 174.900 -0.054 0.000 1.231 24 G CA 0.403 45.423 45.100 -0.133 0.000 1.155 24 G HN 2.410 10.700 8.290 -0.000 0.000 0.529 25 G N -1.394 107.364 108.800 -0.069 0.000 2.356 25 G HA2 0.635 4.596 3.960 0.001 0.000 0.281 25 G HA3 0.635 4.596 3.960 0.001 0.000 0.281 25 G C -1.564 173.459 174.900 0.204 0.000 1.246 25 G CA 0.217 45.363 45.100 0.078 0.000 0.889 25 G HN 0.905 9.195 8.290 -0.000 0.000 0.486 26 K N -0.613 119.963 120.400 0.292 0.000 2.435 26 K HA 0.770 5.091 4.320 0.001 0.000 0.251 26 K C -1.385 175.331 176.600 0.192 0.000 0.954 26 K CA -0.710 55.764 56.287 0.312 0.000 0.820 26 K CB 2.838 35.414 32.500 0.126 0.000 1.292 26 K HN 0.303 8.553 8.250 -0.000 0.000 0.436 27 L N 2.127 123.380 121.223 0.049 0.000 2.439 27 L HA 0.350 4.691 4.340 0.001 0.000 0.270 27 L C -1.363 175.412 176.870 -0.158 0.000 0.972 27 L CA -0.847 53.838 54.840 -0.258 0.000 0.836 27 L CB 2.047 43.701 42.059 -0.675 0.000 1.255 27 L HN 0.613 8.843 8.230 -0.000 0.000 0.404 28 D N 3.278 123.508 120.400 -0.284 0.000 2.175 28 D HA 0.561 5.202 4.640 0.001 0.000 0.248 28 D C -0.816 175.218 176.300 -0.444 0.000 1.047 28 D CA 0.221 54.101 54.000 -0.201 0.000 0.883 28 D CB 2.006 42.727 40.800 -0.132 0.000 1.180 28 D HN 0.062 8.432 8.370 -0.000 0.000 0.438 29 F N -0.408 119.504 119.950 -0.063 0.000 2.620 29 F HA 0.505 5.032 4.527 0.001 0.000 0.320 29 F C 0.609 176.542 175.800 0.222 0.000 1.069 29 F CA -0.682 57.344 58.000 0.044 0.000 0.953 29 F CB 2.503 41.465 39.000 -0.065 0.000 1.322 29 F HN 0.052 8.352 8.300 -0.000 0.000 0.479 30 T N 0.959 115.846 114.554 0.554 0.000 2.843 30 T HA 0.710 5.061 4.350 0.001 0.000 0.302 30 T C -1.750 173.148 174.700 0.331 0.000 1.232 30 T CA -0.768 61.595 62.100 0.438 0.000 1.009 30 T CB 1.581 70.565 68.868 0.193 0.000 1.254 30 T HN 0.851 9.091 8.240 -0.000 0.000 0.504 31 R N 0.483 120.989 120.500 0.011 0.000 2.680 31 R HA 0.674 5.014 4.340 0.001 0.000 0.269 31 R C -1.038 175.174 176.300 -0.145 0.000 1.026 31 R CA -0.864 55.088 56.100 -0.246 0.000 0.889 31 R CB 1.033 30.789 30.300 -0.907 0.000 1.241 31 R HN 0.731 9.001 8.270 -0.000 0.000 0.463 32 T N -1.023 113.462 114.554 -0.115 0.000 2.934 32 T HA 0.613 4.963 4.350 0.001 0.000 0.283 32 T C -0.207 174.447 174.700 -0.078 0.000 1.005 32 T CA -0.690 61.367 62.100 -0.071 0.000 1.041 32 T CB 1.654 70.490 68.868 -0.055 0.000 1.042 32 T HN 0.319 8.559 8.240 -0.000 0.000 0.505 33 V N 1.834 121.703 119.914 -0.074 0.000 2.525 33 V HA 0.464 4.585 4.120 0.001 0.000 0.299 33 V C -0.055 175.949 176.094 -0.150 0.000 1.034 33 V CA -0.794 61.426 62.300 -0.133 0.000 0.863 33 V CB 1.942 33.719 31.823 -0.075 0.000 0.999 33 V HN 1.150 9.340 8.190 -0.000 0.000 0.423 34 T N 6.825 121.258 114.554 -0.202 0.000 2.767 34 T HA 0.715 5.066 4.350 0.001 0.000 0.284 34 T C -0.154 174.444 174.700 -0.169 0.000 0.973 34 T CA -0.108 61.902 62.100 -0.150 0.000 0.996 34 T CB 0.798 69.592 68.868 -0.123 0.000 0.927 34 T HN 0.679 8.919 8.240 -0.000 0.000 0.456 35 I N -0.276 120.223 120.570 -0.118 0.000 3.108 35 I HA 0.767 4.938 4.170 0.001 0.000 0.312 35 I C -0.914 175.161 176.117 -0.071 0.000 1.095 35 I CA -1.341 59.897 61.300 -0.103 0.000 1.000 35 I CB 2.145 40.094 38.000 -0.084 0.000 1.229 35 I HN 0.336 8.546 8.210 -0.000 0.000 0.454 36 D N 1.809 122.174 120.400 -0.059 0.000 2.277 36 D HA 0.111 4.752 4.640 0.001 0.000 0.249 36 D C 0.454 176.734 176.300 -0.034 0.000 1.134 36 D CA 0.064 54.039 54.000 -0.043 0.000 0.863 36 D CB 1.413 42.191 40.800 -0.037 0.000 1.143 36 D HN 0.690 9.060 8.370 -0.000 0.000 0.458 37 D N 2.407 122.790 120.400 -0.029 0.000 2.264 37 D HA -0.113 4.527 4.640 0.001 0.000 0.208 37 D C 1.394 177.683 176.300 -0.018 0.000 0.966 37 D CA 0.822 54.809 54.000 -0.022 0.000 0.864 37 D CB 0.424 41.212 40.800 -0.020 0.000 0.933 37 D HN 0.282 8.652 8.370 -0.000 0.000 0.499 38 V N -0.404 119.500 119.914 -0.018 0.000 2.403 38 V HA -0.062 4.059 4.120 0.001 0.000 0.239 38 V C 2.582 178.668 176.094 -0.013 0.000 1.041 38 V CA 1.753 64.045 62.300 -0.014 0.000 1.051 38 V CB -0.692 31.123 31.823 -0.013 0.000 0.704 38 V HN 0.385 8.575 8.190 -0.000 0.000 0.472 39 T N -3.004 111.541 114.554 -0.016 0.000 3.067 39 T HA -0.005 4.346 4.350 0.001 0.000 0.261 39 T C 0.934 175.625 174.700 -0.015 0.000 1.110 39 T CA 0.984 63.075 62.100 -0.014 0.000 1.113 39 T CB -0.602 68.256 68.868 -0.015 0.000 0.917 39 T HN 0.620 8.860 8.240 -0.000 0.000 0.499 40 N N 0.492 119.180 118.700 -0.020 0.000 2.828 40 N HA -0.130 4.611 4.740 0.001 0.000 0.248 40 N C -0.957 174.537 175.510 -0.027 0.000 1.044 40 N CA 0.507 53.544 53.050 -0.021 0.000 0.851 40 N CB -0.761 37.719 38.487 -0.012 0.000 1.136 40 N HN 0.502 8.882 8.380 -0.000 0.000 0.572 41 E N 1.006 121.188 120.200 -0.031 0.000 2.354 41 E HA 0.190 4.541 4.350 0.001 0.000 0.269 41 E C 0.165 176.723 176.600 -0.070 0.000 1.036 41 E CA -0.159 56.219 56.400 -0.037 0.000 0.876 41 E CB 1.370 31.052 29.700 -0.031 0.000 1.009 41 E HN -0.000 8.360 8.360 -0.000 0.000 0.416 42 V N 3.929 123.789 119.914 -0.091 0.000 2.508 42 V HA -0.038 4.083 4.120 0.001 0.000 0.281 42 V C 1.405 177.384 176.094 -0.192 0.000 1.041 42 V CA 0.035 62.219 62.300 -0.194 0.000 1.016 42 V CB 1.108 32.756 31.823 -0.292 0.000 0.984 42 V HN 0.525 8.715 8.190 -0.000 0.000 0.478 43 V N 4.067 123.860 119.914 -0.202 0.000 2.599 43 V HA 0.102 4.223 4.120 0.001 0.000 0.245 43 V C 0.656 176.643 176.094 -0.177 0.000 1.046 43 V CA 1.328 63.539 62.300 -0.148 0.000 1.065 43 V CB -0.447 31.310 31.823 -0.111 0.000 0.703 43 V HN 1.098 9.288 8.190 -0.000 0.000 0.464 44 E N -1.755 118.271 120.200 -0.289 0.000 2.392 44 E HA 0.360 4.711 4.350 0.001 0.000 0.281 44 E C -2.060 174.292 176.600 -0.414 0.000 1.088 44 E CA -0.836 55.404 56.400 -0.266 0.000 0.850 44 E CB 0.873 30.503 29.700 -0.116 0.000 1.267 44 E HN 0.061 8.421 8.360 -0.000 0.000 0.438 45 Y N 0.405 120.654 120.300 -0.084 0.000 2.360 45 Y HA 0.593 5.144 4.550 0.001 0.000 0.337 45 Y C 0.937 176.745 175.900 -0.153 0.000 1.039 45 Y CA 0.024 58.044 58.100 -0.135 0.000 1.109 45 Y CB 2.268 40.635 38.460 -0.154 0.000 1.201 45 Y HN 0.738 9.018 8.280 -0.000 0.000 0.458 46 G N 1.900 110.673 108.800 -0.045 0.000 2.599 46 G HA2 0.240 4.200 3.960 0.001 0.000 0.264 46 G HA3 0.240 4.200 3.960 0.001 0.000 0.264 46 G C -0.449 174.362 174.900 -0.148 0.000 1.200 46 G CA -0.674 44.376 45.100 -0.083 0.000 0.896 46 G HN 0.476 8.766 8.290 -0.000 0.000 0.536 47 E N -0.442 119.708 120.200 -0.085 0.000 2.383 47 E HA 0.058 4.409 4.350 0.001 0.000 0.264 47 E C -0.474 176.104 176.600 -0.038 0.000 1.050 47 E CA -0.080 56.285 56.400 -0.057 0.000 0.896 47 E CB 0.973 30.689 29.700 0.027 0.000 0.982 47 E HN 0.440 8.800 8.360 -0.000 0.000 0.424 48 W N 1.428 122.760 121.300 0.053 0.000 2.251 48 W HA 0.058 4.719 4.660 0.001 0.000 0.327 48 W C 0.790 177.404 176.519 0.158 0.000 1.361 48 W CA 0.001 57.400 57.345 0.090 0.000 1.234 48 W CB 0.525 29.988 29.460 0.005 0.000 1.212 48 W HN 0.245 8.425 8.180 -0.000 0.000 0.557 49 T N 2.098 116.933 114.554 0.468 0.000 2.863 49 T HA 0.499 4.850 4.350 0.001 0.000 0.285 49 T C -2.557 172.313 174.700 0.283 0.000 1.009 49 T CA -2.641 59.645 62.100 0.311 0.000 0.989 49 T CB 2.067 71.027 68.868 0.154 0.000 1.004 49 T HN 0.111 8.351 8.240 -0.000 0.000 0.455 50 P HA 0.214 4.634 4.420 -0.000 0.000 0.279 50 P C 0.839 177.977 177.300 -0.270 0.000 1.239 50 P CA -0.497 62.368 63.100 -0.393 0.000 0.789 50 P CB 1.414 32.893 31.700 -0.368 0.000 0.933 51 V N 2.358 122.056 119.914 -0.361 0.000 2.453 51 V HA -0.135 3.986 4.120 0.001 0.000 0.247 51 V C 2.161 178.143 176.094 -0.187 0.000 1.048 51 V CA 2.782 64.962 62.300 -0.200 0.000 1.049 51 V CB -1.092 30.623 31.823 -0.179 0.000 0.672 51 V HN 0.750 8.940 8.190 -0.000 0.000 0.457 52 T N -3.506 110.892 114.554 -0.260 0.000 3.066 52 T HA 0.229 4.580 4.350 0.001 0.000 0.176 52 T C 0.006 174.588 174.700 -0.197 0.000 0.826 52 T CA -0.209 61.777 62.100 -0.190 0.000 1.280 52 T CB 0.238 69.002 68.868 -0.173 0.000 2.214 52 T HN 0.225 8.465 8.240 -0.000 0.000 0.399 53 D N 1.923 122.187 120.400 -0.227 0.000 2.340 53 D HA 0.384 5.025 4.640 0.001 0.000 0.243 53 D C -0.215 175.953 176.300 -0.219 0.000 0.988 53 D CA -0.343 53.554 54.000 -0.171 0.000 0.959 53 D CB 1.677 42.410 40.800 -0.111 0.000 1.226 53 D HN 0.628 8.998 8.370 -0.000 0.000 0.509 54 D N -1.008 119.355 120.400 -0.061 0.000 2.328 54 D HA -0.012 4.628 4.640 0.001 0.000 0.221 54 D C -0.129 176.230 176.300 0.098 0.000 1.072 54 D CA 0.276 54.351 54.000 0.124 0.000 0.850 54 D CB 0.401 41.323 40.800 0.204 0.000 0.922 54 D HN 0.271 8.641 8.370 -0.000 0.000 0.516 55 E N -0.453 119.731 120.200 -0.027 0.000 2.293 55 E HA 0.298 4.649 4.350 0.001 0.000 0.270 55 E C -1.007 175.543 176.600 -0.084 0.000 0.879 55 E CA -0.920 55.470 56.400 -0.016 0.000 0.756 55 E CB 1.582 31.302 29.700 0.033 0.000 1.208 55 E HN -0.070 8.290 8.360 -0.000 0.000 0.428 56 F N 1.594 121.571 119.950 0.045 0.000 2.443 56 F HA 0.243 4.771 4.527 0.002 0.000 0.353 56 F C 0.973 176.781 175.800 0.013 0.000 1.101 56 F CA -0.105 57.910 58.000 0.023 0.000 1.226 56 F CB 0.732 39.743 39.000 0.017 0.000 1.140 56 F HN 0.448 8.748 8.300 -0.000 0.000 0.557 57 A N 2.879 125.812 122.820 0.188 0.000 2.406 57 A HA 0.589 4.910 4.320 0.001 0.000 0.243 57 A C 0.110 177.758 177.584 0.106 0.000 1.082 57 A CA -0.267 51.835 52.037 0.109 0.000 0.786 57 A CB -0.162 18.881 19.000 0.072 0.000 1.029 57 A HN 0.971 9.121 8.150 -0.000 0.000 0.495 58 A N 0.569 123.430 122.820 0.068 0.000 2.498 58 A HA 0.472 4.792 4.320 0.001 0.000 0.239 58 A C -0.041 177.571 177.584 0.047 0.000 1.068 58 A CA 0.022 52.090 52.037 0.052 0.000 0.766 58 A CB -0.207 18.815 19.000 0.036 0.000 1.003 58 A HN 1.194 9.344 8.150 -0.000 0.000 0.497 59 V N 3.053 122.992 119.914 0.042 0.000 2.378 59 V HA 0.282 4.403 4.120 0.001 0.000 0.288 59 V C 0.423 176.548 176.094 0.052 0.000 1.016 59 V CA -0.500 61.828 62.300 0.048 0.000 0.840 59 V CB 1.389 33.244 31.823 0.052 0.000 0.994 59 V HN 0.943 9.133 8.190 -0.000 0.000 0.431 60 T N 3.759 118.330 114.554 0.029 0.000 2.870 60 T HA 0.164 4.515 4.350 0.001 0.000 0.300 60 T C 0.556 175.251 174.700 -0.008 0.000 0.989 60 T CA 0.113 62.217 62.100 0.007 0.000 1.139 60 T CB 0.556 69.413 68.868 -0.018 0.000 0.920 60 T HN 0.696 8.936 8.240 -0.000 0.000 0.537 61 S N 5.048 120.742 115.700 -0.009 0.000 2.545 61 S HA 0.308 4.778 4.470 0.001 0.000 0.275 61 S C -1.976 172.490 174.600 -0.224 0.000 1.299 61 S CA -1.072 57.082 58.200 -0.078 0.000 1.048 61 S CB 0.473 63.689 63.200 0.026 0.000 0.938 61 S HN 0.491 8.801 8.310 -0.000 0.000 0.496 62 P HA 0.173 4.593 4.420 -0.000 0.000 0.269 62 P C -0.773 176.305 177.300 -0.370 0.000 1.215 62 P CA -0.296 62.400 63.100 -0.673 0.000 0.780 62 P CB 0.427 31.205 31.700 -1.538 0.000 0.898 63 D N 1.725 122.002 120.400 -0.206 0.000 2.225 63 D HA 0.194 4.835 4.640 0.001 0.000 0.248 63 D C -0.064 176.321 176.300 0.141 0.000 1.096 63 D CA 0.183 54.198 54.000 0.026 0.000 0.863 63 D CB 1.053 41.866 40.800 0.021 0.000 1.156 63 D HN 0.218 8.588 8.370 -0.000 0.000 0.450 64 K N 2.211 122.762 120.400 0.251 0.000 2.502 64 K HA 0.152 4.473 4.320 0.001 0.000 0.254 64 K C -1.092 175.633 176.600 0.208 0.000 0.947 64 K CA -0.740 55.675 56.287 0.214 0.000 0.834 64 K CB 1.533 34.062 32.500 0.048 0.000 1.112 64 K HN 0.214 8.464 8.250 -0.000 0.000 0.427 65 D N 2.656 123.145 120.400 0.150 0.000 2.493 65 D HA 0.142 4.783 4.640 0.001 0.000 0.240 65 D C 1.033 177.469 176.300 0.227 0.000 1.142 65 D CA 2.212 56.301 54.000 0.148 0.000 0.872 65 D CB 0.519 41.375 40.800 0.093 0.000 1.173 65 D HN 0.771 9.141 8.370 -0.000 0.000 0.467 66 G N 2.067 110.972 108.800 0.174 0.000 2.162 66 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 66 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 66 G C -0.282 174.648 174.900 0.050 0.000 0.976 66 G CA 0.522 45.689 45.100 0.111 0.000 0.655 66 G HN 0.490 8.780 8.290 -0.000 0.000 0.533 67 Y N -0.723 119.636 120.300 0.098 0.000 2.581 67 Y HA 0.680 5.231 4.550 0.001 0.000 0.345 67 Y C 0.234 176.255 175.900 0.202 0.000 1.036 67 Y CA -0.582 57.614 58.100 0.159 0.000 1.042 67 Y CB 2.300 40.887 38.460 0.211 0.000 1.289 67 Y HN 0.083 8.363 8.280 -0.000 0.000 0.471 68 T N 4.781 119.533 114.554 0.331 0.000 2.937 68 T HA 0.382 4.733 4.350 0.001 0.000 0.297 68 T C -2.974 171.757 174.700 0.051 0.000 0.991 68 T CA -1.467 60.741 62.100 0.180 0.000 0.990 68 T CB 1.846 70.763 68.868 0.080 0.000 0.991 68 T HN 0.223 8.463 8.240 -0.000 0.000 0.440 69 P HA 0.201 4.621 4.420 -0.000 0.000 0.277 69 P C 0.471 177.648 177.300 -0.205 0.000 1.240 69 P CA -0.364 62.417 63.100 -0.532 0.000 0.798 69 P CB 1.062 32.280 31.700 -0.803 0.000 0.979 70 D N 0.098 120.405 120.400 -0.156 0.000 2.263 70 D HA -0.087 4.554 4.640 0.001 0.000 0.208 70 D C 0.147 176.412 176.300 -0.057 0.000 0.971 70 D CA 1.119 55.078 54.000 -0.069 0.000 0.867 70 D CB -0.022 40.754 40.800 -0.041 0.000 0.929 70 D HN 0.344 8.714 8.370 -0.000 0.000 0.492 71 T N -0.628 113.882 114.554 -0.074 0.000 2.952 71 T HA 0.266 4.617 4.350 0.001 0.000 0.305 71 T C 0.540 175.215 174.700 -0.042 0.000 1.064 71 T CA -0.277 61.799 62.100 -0.040 0.000 1.008 71 T CB 1.843 70.699 68.868 -0.019 0.000 1.078 71 T HN 0.015 8.255 8.240 -0.000 0.000 0.459 72 S N 2.866 118.553 115.700 -0.023 0.000 2.562 72 S HA 0.238 4.709 4.470 0.001 0.000 0.221 72 S C 0.460 175.062 174.600 0.003 0.000 0.975 72 S CA -0.023 58.169 58.200 -0.014 0.000 0.918 72 S CB -0.087 63.109 63.200 -0.007 0.000 0.772 72 S HN 0.764 9.074 8.310 -0.000 0.000 0.531 73 E N 0.412 120.619 120.200 0.011 0.000 2.343 73 E HA 0.348 4.699 4.350 0.001 0.000 0.288 73 E C -1.808 174.806 176.600 0.023 0.000 0.907 73 E CA -0.535 55.879 56.400 0.022 0.000 0.792 73 E CB 2.106 31.815 29.700 0.015 0.000 1.275 73 E HN 0.069 8.429 8.360 -0.000 0.000 0.402 74 V N 3.300 123.233 119.914 0.031 0.000 2.455 74 V HA 0.364 4.485 4.120 0.001 0.000 0.273 74 V C 0.860 176.964 176.094 0.016 0.000 1.045 74 V CA 0.096 62.403 62.300 0.012 0.000 0.976 74 V CB 0.739 32.557 31.823 -0.009 0.000 0.993 74 V HN 0.792 8.982 8.190 -0.000 0.000 0.475 75 A N 4.862 127.691 122.820 0.015 0.000 2.429 75 A HA 0.614 4.935 4.320 0.001 0.000 0.242 75 A C 0.891 178.500 177.584 0.041 0.000 1.088 75 A CA 0.270 52.322 52.037 0.025 0.000 0.784 75 A CB 0.095 19.107 19.000 0.021 0.000 1.038 75 A HN 1.408 9.558 8.150 -0.000 0.000 0.501 76 A N 0.725 123.577 122.820 0.053 0.000 2.531 76 A HA 0.463 4.784 4.320 0.001 0.000 0.236 76 A C 0.160 177.799 177.584 0.092 0.000 1.062 76 A CA 0.220 52.307 52.037 0.084 0.000 0.760 76 A CB -0.022 19.019 19.000 0.069 0.000 0.995 76 A HN 0.719 8.869 8.150 -0.000 0.000 0.501 77 Q N 1.268 121.161 119.800 0.154 0.000 2.337 77 Q HA 0.354 4.695 4.340 0.001 0.000 0.270 77 Q C -1.139 174.993 176.000 0.219 0.000 1.043 77 Q CA -0.497 55.400 55.803 0.156 0.000 0.794 77 Q CB 2.350 31.166 28.738 0.130 0.000 1.281 77 Q HN 0.718 8.988 8.270 -0.000 0.000 0.446 78 K N 3.379 123.859 120.400 0.133 0.000 2.234 78 K HA 0.378 4.699 4.320 0.001 0.000 0.277 78 K C -2.136 174.520 176.600 0.093 0.000 1.038 78 K CA -1.520 54.829 56.287 0.102 0.000 0.888 78 K CB 0.967 33.498 32.500 0.051 0.000 1.091 78 K HN 0.335 8.585 8.250 -0.000 0.000 0.467 79 P HA 0.069 4.489 4.420 -0.000 0.000 0.275 79 P C -0.767 176.472 177.300 -0.102 0.000 1.228 79 P CA -0.294 62.830 63.100 0.040 0.000 0.786 79 P CB 0.874 32.611 31.700 0.063 0.000 0.927 83 D N -0.047 120.418 120.400 0.108 0.000 2.567 83 D HA 0.791 5.431 4.640 0.001 0.000 0.275 83 D C 1.077 177.308 176.300 -0.115 0.000 1.195 83 D CA 0.702 54.712 54.000 0.018 0.000 1.087 83 D CB 0.987 41.790 40.800 0.006 0.000 1.165 83 D HN 1.306 9.676 8.370 -0.000 0.000 0.609 84 G N 0.434 109.081 108.800 -0.255 0.000 2.782 84 G HA2 -0.166 3.795 3.960 0.001 0.000 0.228 84 G HA3 -0.166 3.795 3.960 0.001 0.000 0.228 84 G C -1.880 172.489 174.900 -0.885 0.000 1.372 84 G CA -0.151 44.718 45.100 -0.385 0.000 0.862 84 G HN 0.346 8.636 8.290 -0.000 0.000 0.547 85 P HA -0.010 4.410 4.420 -0.000 0.000 0.218 85 P C 0.670 177.825 177.300 -0.242 0.000 1.148 85 P CA 1.916 64.742 63.100 -0.457 0.000 0.822 85 P CB 0.054 31.749 31.700 -0.008 0.000 0.784 86 D N -0.367 119.940 120.400 -0.155 0.000 2.349 86 D HA 0.105 4.745 4.640 0.001 0.000 0.214 86 D C 1.259 177.545 176.300 -0.024 0.000 1.063 86 D CA 0.088 54.053 54.000 -0.059 0.000 0.847 86 D CB -0.050 40.731 40.800 -0.031 0.000 0.933 86 D HN 0.118 8.488 8.370 -0.000 0.000 0.513 87 G N 1.275 110.042 108.800 -0.056 0.000 2.391 87 G HA2 0.270 4.231 3.960 0.001 0.000 0.234 87 G HA3 0.270 4.231 3.960 0.001 0.000 0.234 87 G C 0.385 175.449 174.900 0.272 0.000 1.284 87 G CA 0.373 45.535 45.100 0.105 0.000 0.873 87 G HN 0.176 8.466 8.290 -0.000 0.000 0.549 88 T N -2.277 112.411 114.554 0.223 0.000 2.821 88 T HA 0.495 4.846 4.350 0.001 0.000 0.306 88 T C -0.873 173.668 174.700 -0.266 0.000 1.313 88 T CA -0.826 61.322 62.100 0.079 0.000 1.012 88 T CB 1.548 70.449 68.868 0.056 0.000 1.298 88 T HN 0.573 8.813 8.240 -0.000 0.000 0.502 89 V N 2.933 122.569 119.914 -0.462 0.000 2.432 89 V HA 0.467 4.588 4.120 0.001 0.000 0.275 89 V C 0.274 176.287 176.094 -0.135 0.000 1.043 89 V CA -0.765 61.187 62.300 -0.579 0.000 0.925 89 V CB 1.139 32.509 31.823 -0.755 0.000 0.985 89 V HN 0.764 8.954 8.190 -0.000 0.000 0.466 90 K N 2.542 122.849 120.400 -0.155 0.000 2.098 90 K HA 0.400 4.721 4.320 0.001 0.000 0.257 90 K C -0.415 176.205 176.600 0.033 0.000 0.999 90 K CA -0.647 55.607 56.287 -0.055 0.000 0.924 90 K CB 1.051 33.502 32.500 -0.081 0.000 1.028 90 K HN 0.576 8.826 8.250 -0.000 0.000 0.466 91 D N 0.189 120.615 120.400 0.043 0.000 2.383 91 D HA 0.253 4.894 4.640 0.001 0.000 0.248 91 D C -0.426 175.881 176.300 0.011 0.000 1.170 91 D CA -0.357 53.683 54.000 0.065 0.000 0.977 91 D CB 1.059 41.880 40.800 0.035 0.000 1.120 91 D HN -0.052 8.318 8.370 -0.000 0.000 0.481 92 V N 1.406 121.293 119.914 -0.045 0.000 2.487 92 V HA 0.228 4.349 4.120 0.001 0.000 0.298 92 V C -0.120 175.880 176.094 -0.158 0.000 1.028 92 V CA -0.671 61.569 62.300 -0.100 0.000 0.860 92 V CB 1.853 33.584 31.823 -0.153 0.000 0.991 92 V HN 0.328 8.518 8.190 -0.000 0.000 0.427 93 E N 3.377 123.514 120.200 -0.106 0.000 2.171 93 E HA 0.722 5.073 4.350 0.001 0.000 0.271 93 E C -1.356 175.187 176.600 -0.095 0.000 0.916 93 E CA -0.405 55.935 56.400 -0.100 0.000 0.774 93 E CB 2.731 32.426 29.700 -0.007 0.000 1.128 93 E HN 0.409 8.769 8.360 -0.000 0.000 0.403 94 V N 1.719 121.548 119.914 -0.141 0.000 2.888 94 V HA 0.443 4.564 4.120 0.001 0.000 0.309 94 V C -0.442 175.598 176.094 -0.091 0.000 1.114 94 V CA -0.752 61.480 62.300 -0.114 0.000 0.940 94 V CB 2.480 34.207 31.823 -0.161 0.000 1.021 94 V HN 0.629 8.819 8.190 -0.000 0.000 0.426 95 T N 2.953 117.488 114.554 -0.032 0.000 2.840 95 T HA 0.580 4.931 4.350 0.001 0.000 0.287 95 T C -0.690 174.004 174.700 -0.010 0.000 0.991 95 T CA -0.379 61.726 62.100 0.008 0.000 0.964 95 T CB 1.595 70.497 68.868 0.056 0.000 0.954 95 T HN 0.372 8.612 8.240 -0.000 0.000 0.438 96 V N 3.895 123.804 119.914 -0.008 0.000 2.398 96 V HA 0.480 4.601 4.120 0.001 0.000 0.286 96 V C 0.283 176.440 176.094 0.107 0.000 1.026 96 V CA -0.586 61.735 62.300 0.035 0.000 0.868 96 V CB 1.850 33.731 31.823 0.097 0.000 0.982 96 V HN 0.947 9.137 8.190 -0.000 0.000 0.443 97 T N 4.996 119.572 114.554 0.037 0.000 2.795 97 T HA 0.521 4.872 4.350 0.001 0.000 0.282 97 T C -0.795 173.923 174.700 0.030 0.000 0.980 97 T CA -0.112 62.044 62.100 0.095 0.000 1.012 97 T CB 0.507 69.421 68.868 0.076 0.000 0.936 97 T HN 0.414 8.654 8.240 -0.000 0.000 0.457 98 Y N 1.905 122.314 120.300 0.183 0.000 2.367 98 Y HA 0.360 4.911 4.550 0.002 0.000 0.342 98 Y C 1.087 177.165 175.900 0.296 0.000 0.979 98 Y CA -0.528 57.715 58.100 0.238 0.000 1.161 98 Y CB 1.055 39.639 38.460 0.208 0.000 1.155 98 Y HN 0.515 8.795 8.280 -0.000 0.000 0.503 99 T N 3.553 118.304 114.554 0.328 0.000 2.794 99 T HA 0.590 4.941 4.350 0.001 0.000 0.280 99 T C 0.023 174.743 174.700 0.034 0.000 0.987 99 T CA -0.793 61.420 62.100 0.189 0.000 0.993 99 T CB 0.938 69.852 68.868 0.076 0.000 0.939 99 T HN 0.752 8.992 8.240 -0.000 0.000 0.449 100 A N 4.391 127.054 122.820 -0.261 0.000 2.498 100 A HA 0.364 4.685 4.320 0.001 0.000 0.239 100 A C 0.500 177.876 177.584 -0.347 0.000 1.068 100 A CA -0.427 51.137 52.037 -0.788 0.000 0.766 100 A CB 0.046 18.595 19.000 -0.752 0.000 1.003 100 A HN 0.799 8.949 8.150 -0.000 0.000 0.497 101 N N 1.592 120.104 118.700 -0.312 0.000 2.489 101 N HA 0.574 5.315 4.740 0.001 0.000 0.284 101 N C -2.288 173.146 175.510 -0.126 0.000 1.158 101 N CA -0.771 52.193 53.050 -0.143 0.000 0.965 101 N CB 0.147 38.587 38.487 -0.079 0.000 1.195 101 N HN 0.496 8.876 8.380 -0.000 0.000 0.506 102 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 102 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 102 P CB 0.000 31.680 31.700 -0.033 0.000 0.726