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 3fnj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNA PAQVKKDQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELAGALEGWK GXQLPVETL 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 2 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2 N C 0.000 175.514 175.510 0.006 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 D N 1.063 121.467 120.400 0.007 0.000 2.178 3 D HA 0.008 4.648 4.640 -0.001 0.000 0.202 3 D C 1.496 177.804 176.300 0.012 0.000 0.974 3 D CA 1.103 55.109 54.000 0.011 0.000 0.841 3 D CB 0.234 41.040 40.800 0.010 0.000 0.953 3 D HN 0.314 8.684 8.370 -0.000 0.000 0.478 4 K N 0.297 120.703 120.400 0.010 0.000 2.076 4 K HA 0.028 4.347 4.320 -0.001 0.000 0.204 4 K C 1.960 178.566 176.600 0.009 0.000 1.051 4 K CA 0.597 56.890 56.287 0.010 0.000 0.949 4 K CB 0.189 32.693 32.500 0.007 0.000 0.726 4 K HN 0.023 8.273 8.250 -0.000 0.000 0.443 5 K N 0.798 121.200 120.400 0.004 0.000 2.097 5 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 5 K C 2.049 178.654 176.600 0.008 0.000 1.049 5 K CA 1.137 57.423 56.287 -0.001 0.000 0.933 5 K CB -0.074 32.422 32.500 -0.006 0.000 0.717 5 K HN 0.107 8.357 8.250 -0.000 0.000 0.442 6 I N 0.731 121.309 120.570 0.014 0.000 2.315 6 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 6 I C 2.427 178.564 176.117 0.033 0.000 1.117 6 I CA 1.029 62.342 61.300 0.022 0.000 1.404 6 I CB -0.074 37.938 38.000 0.019 0.000 1.071 6 I HN 0.153 8.363 8.210 -0.000 0.000 0.419 7 E N 1.185 121.404 120.200 0.032 0.000 2.072 7 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 7 E C 1.977 178.612 176.600 0.057 0.000 0.985 7 E CA 1.154 57.579 56.400 0.041 0.000 0.801 7 E CB -0.161 29.559 29.700 0.034 0.000 0.750 7 E HN 0.293 8.653 8.360 -0.000 0.000 0.452 8 L N 0.092 121.345 121.223 0.050 0.000 2.005 8 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 8 L C 2.116 179.050 176.870 0.107 0.000 1.072 8 L CA 1.625 56.505 54.840 0.066 0.000 0.744 8 L CB -0.619 41.451 42.059 0.019 0.000 0.895 8 L HN 0.253 8.483 8.230 -0.000 0.000 0.433 9 L N -0.899 120.367 121.223 0.072 0.000 2.079 9 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 9 L C 2.328 179.283 176.870 0.142 0.000 1.081 9 L CA 1.830 56.730 54.840 0.101 0.000 0.752 9 L CB -0.886 41.203 42.059 0.051 0.000 0.896 9 L HN 0.344 8.574 8.230 -0.000 0.000 0.433 10 T N -1.557 113.061 114.554 0.106 0.000 2.737 10 T HA -0.150 4.200 4.350 -0.001 0.000 0.265 10 T C 1.876 176.651 174.700 0.125 0.000 1.038 10 T CA 1.843 64.002 62.100 0.100 0.000 1.144 10 T CB -0.189 68.722 68.868 0.072 0.000 0.866 10 T HN 0.352 8.592 8.240 -0.000 0.000 0.434 11 T N 0.912 115.546 114.554 0.134 0.000 2.737 11 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 11 T C 1.625 176.437 174.700 0.185 0.000 1.038 11 T CA 1.007 63.189 62.100 0.137 0.000 1.144 11 T CB -0.560 68.381 68.868 0.122 0.000 0.866 11 T HN 0.357 8.597 8.240 -0.000 0.000 0.434 12 Y N 1.928 122.287 120.300 0.099 0.000 2.081 12 Y HA -0.171 4.378 4.550 -0.001 0.000 0.280 12 Y C 2.096 178.127 175.900 0.218 0.000 1.163 12 Y CA 1.320 59.508 58.100 0.145 0.000 1.135 12 Y CB -0.595 37.937 38.460 0.120 0.000 0.970 12 Y HN 0.109 8.389 8.280 -0.000 0.000 0.498 13 L N -0.297 121.107 121.223 0.301 0.000 2.191 13 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 13 L C 2.549 179.530 176.870 0.185 0.000 1.103 13 L CA 1.534 56.506 54.840 0.220 0.000 0.769 13 L CB -0.845 41.307 42.059 0.156 0.000 0.908 13 L HN 0.371 8.601 8.230 -0.000 0.000 0.438 14 S N -0.415 115.376 115.700 0.152 0.000 2.547 14 S HA -0.073 4.396 4.470 -0.001 0.000 0.235 14 S C 1.744 176.451 174.600 0.178 0.000 0.980 14 S CA 0.571 58.861 58.200 0.150 0.000 0.941 14 S CB -0.373 62.907 63.200 0.132 0.000 0.763 14 S HN 0.438 8.748 8.310 -0.000 0.000 0.532 15 L N -0.749 120.531 121.223 0.095 0.000 2.418 15 L HA 0.251 4.591 4.340 -0.001 0.000 0.218 15 L C 0.276 177.077 176.870 -0.114 0.000 1.125 15 L CA 0.321 55.126 54.840 -0.058 0.000 0.835 15 L CB -0.143 41.738 42.059 -0.297 0.000 0.953 15 L HN 0.322 8.552 8.230 -0.000 0.000 0.454 16 Y N -0.876 119.443 120.300 0.032 0.000 2.488 16 Y HA 0.525 5.075 4.550 -0.000 0.000 0.325 16 Y C -0.051 175.816 175.900 -0.055 0.000 1.204 16 Y CA -0.761 57.350 58.100 0.018 0.000 1.229 16 Y CB 1.842 40.286 38.460 -0.026 0.000 1.274 16 Y HN -0.272 8.008 8.280 -0.000 0.000 0.493 17 I N 1.261 121.879 120.570 0.080 0.000 2.569 17 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 17 I C -1.016 175.079 176.117 -0.036 0.000 1.088 17 I CA -0.826 60.391 61.300 -0.139 0.000 1.047 17 I CB 1.285 39.079 38.000 -0.344 0.000 1.237 17 I HN 0.602 8.812 8.210 -0.000 0.000 0.421 18 D N 5.304 125.658 120.400 -0.077 0.000 2.443 18 D HA -0.067 4.572 4.640 -0.001 0.000 0.239 18 D C 0.934 177.210 176.300 -0.040 0.000 1.136 18 D CA 0.378 54.328 54.000 -0.084 0.000 0.879 18 D CB 0.937 41.671 40.800 -0.110 0.000 1.195 18 D HN 0.677 9.047 8.370 -0.000 0.000 0.443 19 H N 1.796 120.938 119.070 0.120 0.000 2.524 19 H HA -0.095 4.461 4.556 -0.001 0.000 0.282 19 H C 1.575 176.994 175.328 0.151 0.000 1.016 19 H CA 1.775 57.941 56.048 0.197 0.000 1.270 19 H CB -0.389 29.520 29.762 0.244 0.000 1.394 19 H HN 0.534 8.814 8.280 -0.000 0.000 0.568 20 H N 0.578 119.525 119.070 -0.206 0.000 2.495 20 H HA 0.010 4.566 4.556 -0.001 0.000 0.287 20 H C 1.294 176.628 175.328 0.010 0.000 1.033 20 H CA 1.804 57.813 56.048 -0.065 0.000 1.307 20 H CB -0.036 29.613 29.762 -0.187 0.000 1.401 20 H HN 0.426 8.706 8.280 -0.000 0.000 0.555 21 T N -1.000 113.497 114.554 -0.095 0.000 3.035 21 T HA 0.029 4.379 4.350 -0.001 0.000 0.259 21 T C 2.100 176.835 174.700 0.059 0.000 1.078 21 T CA 0.826 62.874 62.100 -0.086 0.000 1.132 21 T CB -0.047 68.787 68.868 -0.057 0.000 0.900 21 T HN 0.129 8.369 8.240 -0.000 0.000 0.480 22 V N 1.498 121.462 119.914 0.083 0.000 2.407 22 V HA 0.040 4.160 4.120 -0.001 0.000 0.245 22 V C 2.339 178.594 176.094 0.269 0.000 1.041 22 V CA 0.999 63.406 62.300 0.177 0.000 1.040 22 V CB -0.493 31.426 31.823 0.159 0.000 0.671 22 V HN 0.388 8.578 8.190 -0.000 0.000 0.455 23 L N 0.461 121.847 121.223 0.270 0.000 1.994 23 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 23 L C 2.574 179.505 176.870 0.101 0.000 1.071 23 L CA 1.933 56.896 54.840 0.204 0.000 0.745 23 L CB -0.578 41.501 42.059 0.034 0.000 0.892 23 L HN 0.366 8.596 8.230 -0.000 0.000 0.431 24 A N -0.891 121.937 122.820 0.014 0.000 2.194 24 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 24 A C 0.981 178.581 177.584 0.026 0.000 1.162 24 A CA 1.360 53.380 52.037 -0.028 0.000 0.674 24 A CB -0.762 18.150 19.000 -0.147 0.000 0.789 24 A HN 0.601 8.751 8.150 -0.000 0.000 0.470 28 N N 1.579 120.288 118.700 0.015 0.000 2.280 28 N HA 0.428 5.167 4.740 -0.001 0.000 0.192 28 N C -0.261 175.249 175.510 -0.000 0.000 1.109 28 N CA 0.871 53.923 53.050 0.003 0.000 0.855 28 N CB 1.219 39.703 38.487 -0.006 0.000 0.974 28 N HN 0.527 8.907 8.380 -0.000 0.000 0.482 29 A N 0.555 123.380 122.820 0.008 0.000 2.154 29 A HA -0.208 4.112 4.320 -0.001 0.000 0.274 29 A C 1.338 178.913 177.584 -0.015 0.000 1.373 29 A CA 1.279 53.318 52.037 0.003 0.000 0.751 29 A CB -2.041 16.962 19.000 0.005 0.000 1.149 29 A HN 0.473 8.623 8.150 -0.000 0.000 0.337 30 T N -1.539 112.997 114.554 -0.030 0.000 3.054 30 T HA 0.448 4.798 4.350 -0.001 0.000 0.255 30 T C 1.802 176.455 174.700 -0.079 0.000 1.035 30 T CA 1.073 63.140 62.100 -0.056 0.000 0.941 30 T CB -0.034 68.789 68.868 -0.075 0.000 1.026 30 T HN 2.430 10.670 8.240 -0.000 0.000 0.533 31 G N 2.207 110.969 108.800 -0.064 0.000 2.379 31 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.297 31 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.297 31 G C 0.708 175.524 174.900 -0.140 0.000 1.004 31 G CA 0.897 45.953 45.100 -0.075 0.000 0.921 31 G HN 0.695 8.985 8.290 -0.000 0.000 0.511 32 K N -0.991 119.270 120.400 -0.232 0.000 2.166 32 K HA 0.204 4.523 4.320 -0.001 0.000 0.201 32 K C 0.417 176.705 176.600 -0.521 0.000 1.052 32 K CA 0.757 56.779 56.287 -0.440 0.000 0.969 32 K CB 0.071 32.176 32.500 -0.658 0.000 0.761 32 K HN 0.424 8.674 8.250 -0.000 0.000 0.459 33 Y N -0.691 119.575 120.300 -0.057 0.000 2.524 33 Y HA 0.505 5.055 4.550 -0.001 0.000 0.344 33 Y C -0.758 175.074 175.900 -0.113 0.000 1.012 33 Y CA -1.671 56.381 58.100 -0.079 0.000 1.068 33 Y CB 2.131 40.586 38.460 -0.009 0.000 1.249 33 Y HN -0.382 7.898 8.280 -0.000 0.000 0.468 34 V N 3.175 123.084 119.914 -0.009 0.000 2.376 34 V HA 0.343 4.463 4.120 -0.001 0.000 0.287 34 V C -0.529 175.632 176.094 0.112 0.000 1.015 34 V CA -0.983 61.304 62.300 -0.023 0.000 0.834 34 V CB 1.302 32.997 31.823 -0.214 0.000 1.001 34 V HN 0.543 8.733 8.190 -0.000 0.000 0.428 35 V N 6.925 126.898 119.914 0.098 0.000 2.455 35 V HA 0.335 4.455 4.120 -0.001 0.000 0.273 35 V C 0.015 176.169 176.094 0.101 0.000 1.045 35 V CA -0.078 62.281 62.300 0.099 0.000 0.976 35 V CB 1.127 32.964 31.823 0.024 0.000 0.993 35 V HN 0.641 8.831 8.190 -0.000 0.000 0.475 36 L N 4.546 125.810 121.223 0.069 0.000 2.305 36 L HA 0.493 4.833 4.340 -0.001 0.000 0.284 36 L C -0.042 176.621 176.870 -0.346 0.000 1.013 36 L CA -0.541 54.252 54.840 -0.079 0.000 0.819 36 L CB 1.523 43.526 42.059 -0.092 0.000 1.227 36 L HN 0.467 8.697 8.230 -0.000 0.000 0.417 37 D N 3.154 123.261 120.400 -0.489 0.000 2.483 37 D HA 0.098 4.738 4.640 -0.001 0.000 0.220 37 D C 0.795 176.754 176.300 -0.568 0.000 1.173 37 D CA -0.329 53.080 54.000 -0.985 0.000 0.964 37 D CB 1.297 41.713 40.800 -0.640 0.000 1.046 37 D HN 0.341 8.711 8.370 -0.000 0.000 0.517 38 V N 1.949 121.559 119.914 -0.507 0.000 3.544 38 V HA 0.219 4.339 4.120 -0.001 0.000 0.304 38 V C 0.910 176.885 176.094 -0.199 0.000 1.256 38 V CA -0.390 61.741 62.300 -0.281 0.000 1.232 38 V CB -1.220 30.479 31.823 -0.208 0.000 1.065 38 V HN 0.215 8.405 8.190 -0.000 0.000 0.423 39 R N 1.055 121.413 120.500 -0.236 0.000 2.537 39 R HA 0.224 4.564 4.340 -0.001 0.000 0.280 39 R C 0.733 177.030 176.300 -0.005 0.000 1.058 39 R CA 0.452 56.505 56.100 -0.078 0.000 1.057 39 R CB 0.293 30.495 30.300 -0.163 0.000 0.973 39 R HN 0.521 8.791 8.270 -0.000 0.000 0.438 40 N N 1.051 119.794 118.700 0.072 0.000 2.395 40 N HA -0.008 4.731 4.740 -0.001 0.000 0.175 40 N C 0.111 175.670 175.510 0.082 0.000 1.029 40 N CA -0.073 53.007 53.050 0.050 0.000 0.897 40 N CB 0.305 38.815 38.487 0.039 0.000 0.991 40 N HN 0.583 8.963 8.380 -0.000 0.000 0.441 41 A N 2.542 125.464 122.820 0.171 0.000 2.520 41 A HA 0.145 4.465 4.320 -0.001 0.000 0.235 41 A C -1.959 175.708 177.584 0.139 0.000 1.065 41 A CA -0.896 51.251 52.037 0.184 0.000 0.764 41 A CB -0.162 19.050 19.000 0.353 0.000 1.002 41 A HN 0.100 8.250 8.150 -0.000 0.000 0.502 42 P HA 0.091 4.511 4.420 -0.000 0.000 0.270 42 P C 0.805 178.150 177.300 0.075 0.000 1.227 42 P CA 0.592 63.733 63.100 0.068 0.000 0.788 42 P CB 0.621 32.352 31.700 0.052 0.000 0.926 43 A N 1.116 123.960 122.820 0.040 0.000 1.978 43 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 43 A C 2.368 179.979 177.584 0.046 0.000 1.170 43 A CA 2.073 54.127 52.037 0.027 0.000 0.636 43 A CB -1.217 17.789 19.000 0.010 0.000 0.810 43 A HN 0.564 8.714 8.150 -0.000 0.000 0.448 44 Q N -0.016 119.817 119.800 0.054 0.000 2.030 44 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 44 Q C 2.131 178.188 176.000 0.095 0.000 0.986 44 Q CA 2.664 58.503 55.803 0.060 0.000 0.843 44 Q CB -0.649 28.119 28.738 0.049 0.000 0.904 44 Q HN 0.696 8.966 8.270 -0.000 0.000 0.420 45 V N -1.693 118.302 119.914 0.136 0.000 2.515 45 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 45 V C 1.840 178.149 176.094 0.359 0.000 1.058 45 V CA 1.971 64.404 62.300 0.222 0.000 1.064 45 V CB -0.612 31.342 31.823 0.218 0.000 0.675 45 V HN 0.218 8.408 8.190 -0.000 0.000 0.461 46 K N 1.345 121.892 120.400 0.245 0.000 2.025 46 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 46 K C 1.830 178.427 176.600 -0.005 0.000 1.049 46 K CA 2.035 58.334 56.287 0.019 0.000 0.933 46 K CB -0.289 32.156 32.500 -0.090 0.000 0.714 46 K HN 0.756 9.006 8.250 -0.000 0.000 0.438 47 K N 0.020 120.439 120.400 0.032 0.000 6.581 47 K HA -0.310 4.009 4.320 -0.001 0.000 0.456 47 K C -0.140 176.458 176.600 -0.003 0.000 0.402 47 K CA 2.312 58.615 56.287 0.026 0.000 1.893 47 K CB -2.013 30.519 32.500 0.053 0.000 0.843 47 K HN 0.453 8.703 8.250 -0.000 0.000 0.751 48 D N 1.319 121.700 120.400 -0.032 0.000 2.636 48 D HA 0.470 5.110 4.640 -0.001 0.000 0.275 48 D C -0.469 175.790 176.300 -0.068 0.000 1.130 48 D CA -0.151 53.828 54.000 -0.034 0.000 1.031 48 D CB 1.491 42.283 40.800 -0.014 0.000 1.451 48 D HN 0.592 8.962 8.370 -0.000 0.000 0.505 49 Q N -1.008 118.764 119.800 -0.047 0.000 2.814 49 Q HA 0.494 4.834 4.340 -0.001 0.000 0.322 49 Q C -0.976 174.973 176.000 -0.086 0.000 0.861 49 Q CA -1.020 54.757 55.803 -0.043 0.000 0.773 49 Q CB 0.991 29.727 28.738 -0.004 0.000 1.423 49 Q HN 0.448 8.718 8.270 -0.000 0.000 0.495 50 I N 2.129 122.590 120.570 -0.181 0.000 2.452 50 I HA 0.095 4.264 4.170 -0.001 0.000 0.287 50 I C 0.389 176.428 176.117 -0.130 0.000 1.079 50 I CA -0.538 60.552 61.300 -0.350 0.000 1.387 50 I CB 0.746 38.212 38.000 -0.891 0.000 1.404 50 I HN 0.513 8.723 8.210 -0.000 0.000 0.522 51 K N 5.887 126.277 120.400 -0.016 0.000 2.365 51 K HA -0.108 4.212 4.320 -0.001 0.000 0.268 51 K C 0.861 177.471 176.600 0.017 0.000 1.173 51 K CA 1.193 57.500 56.287 0.033 0.000 1.204 51 K CB -0.340 32.217 32.500 0.096 0.000 0.832 51 K HN 1.034 9.284 8.250 -0.000 0.000 0.481 52 G N 2.166 110.972 108.800 0.009 0.000 2.179 52 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 52 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 52 G C 0.193 175.100 174.900 0.011 0.000 0.990 52 G CA 0.098 45.206 45.100 0.015 0.000 0.646 52 G HN 0.915 9.205 8.290 -0.000 0.000 0.517 53 A N 0.082 122.903 122.820 0.002 0.000 2.425 53 A HA 0.664 4.984 4.320 -0.001 0.000 0.242 53 A C 0.472 178.062 177.584 0.010 0.000 1.077 53 A CA 0.225 52.281 52.037 0.031 0.000 0.781 53 A CB 0.260 19.326 19.000 0.111 0.000 1.020 53 A HN 0.783 8.933 8.150 -0.000 0.000 0.494 54 I N 2.402 122.973 120.570 0.001 0.000 2.307 54 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 54 I C 1.029 177.102 176.117 -0.072 0.000 1.054 54 I CA -0.223 61.064 61.300 -0.021 0.000 1.218 54 I CB 0.709 38.709 38.000 -0.000 0.000 1.398 54 I HN 0.813 9.023 8.210 -0.000 0.000 0.475 58 A N 1.138 123.906 122.820 -0.086 0.000 2.015 58 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 58 A C 1.604 179.149 177.584 -0.066 0.000 1.163 58 A CA 1.862 53.849 52.037 -0.083 0.000 0.646 58 A CB -0.453 18.509 19.000 -0.064 0.000 0.806 58 A HN 0.676 8.826 8.150 -0.000 0.000 0.448 59 K N -1.055 119.315 120.400 -0.050 0.000 2.288 59 K HA -0.060 4.259 4.320 -0.001 0.000 0.201 59 K C 0.157 176.730 176.600 -0.046 0.000 1.048 59 K CA 1.465 57.728 56.287 -0.039 0.000 0.956 59 K CB -0.028 32.456 32.500 -0.026 0.000 0.746 59 K HN 0.277 8.527 8.250 -0.000 0.000 0.461 60 D N 0.588 120.953 120.400 -0.059 0.000 2.454 60 D HA -0.016 4.624 4.640 -0.001 0.000 0.214 60 D C 1.611 177.862 176.300 -0.082 0.000 1.088 60 D CA -0.028 53.935 54.000 -0.061 0.000 0.855 60 D CB 0.116 40.882 40.800 -0.057 0.000 1.025 60 D HN 0.058 8.428 8.370 -0.000 0.000 0.502 61 L N 1.806 122.967 121.223 -0.104 0.000 2.263 61 L HA -0.126 4.213 4.340 -0.001 0.000 0.216 61 L C 2.005 178.795 176.870 -0.132 0.000 1.111 61 L CA 1.295 56.049 54.840 -0.142 0.000 0.773 61 L CB -0.573 41.385 42.059 -0.169 0.000 0.906 61 L HN -0.039 8.191 8.230 -0.000 0.000 0.439 62 A N -1.505 121.259 122.820 -0.093 0.000 1.930 62 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 62 A C 2.274 179.822 177.584 -0.060 0.000 1.175 62 A CA 2.174 54.168 52.037 -0.071 0.000 0.627 62 A CB -0.956 18.014 19.000 -0.050 0.000 0.815 62 A HN 0.600 8.750 8.150 -0.000 0.000 0.443 63 T N -2.611 111.908 114.554 -0.058 0.000 2.953 63 T HA 0.054 4.403 4.350 -0.001 0.000 0.247 63 T C 1.652 176.319 174.700 -0.054 0.000 1.029 63 T CA 0.513 62.586 62.100 -0.045 0.000 1.144 63 T CB -0.287 68.560 68.868 -0.036 0.000 0.870 63 T HN 0.396 8.636 8.240 -0.000 0.000 0.446 64 R N 0.840 121.296 120.500 -0.073 0.000 2.346 64 R HA 0.328 4.668 4.340 -0.001 0.000 0.208 64 R C 1.534 177.763 176.300 -0.117 0.000 1.052 64 R CA 0.062 56.113 56.100 -0.083 0.000 1.116 64 R CB -0.586 29.660 30.300 -0.090 0.000 1.003 64 R HN 0.453 8.723 8.270 -0.000 0.000 0.482 65 I N 0.009 120.507 120.570 -0.121 0.000 3.564 65 I HA -0.012 4.158 4.170 -0.001 0.000 0.294 65 I C 1.543 177.620 176.117 -0.066 0.000 1.289 65 I CA 0.260 61.454 61.300 -0.176 0.000 1.325 65 I CB 0.174 38.073 38.000 -0.169 0.000 1.039 65 I HN 0.178 8.388 8.210 -0.000 0.000 0.474 66 G N 0.803 109.587 108.800 -0.028 0.000 2.813 66 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.209 66 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.209 66 G C 0.927 175.838 174.900 0.020 0.000 1.150 66 G CA 0.186 45.298 45.100 0.019 0.000 0.785 66 G HN 0.678 8.968 8.290 -0.000 0.000 0.535 67 E N -0.035 120.154 120.200 -0.018 0.000 2.496 67 E HA 0.404 4.753 4.350 -0.001 0.000 0.202 67 E C -0.056 176.544 176.600 -0.002 0.000 1.021 67 E CA -0.372 56.025 56.400 -0.006 0.000 1.015 67 E CB 0.196 29.882 29.700 -0.023 0.000 1.102 67 E HN 0.223 8.583 8.360 -0.000 0.000 0.452 68 L N 0.652 121.878 121.223 0.006 0.000 2.333 68 L HA 0.419 4.758 4.340 -0.001 0.000 0.269 68 L C -0.222 176.831 176.870 0.304 0.000 1.010 68 L CA -1.279 53.582 54.840 0.035 0.000 0.818 68 L CB 1.732 43.510 42.059 -0.468 0.000 1.306 68 L HN 0.030 8.260 8.230 -0.000 0.000 0.430 69 D N 2.074 122.743 120.400 0.448 0.000 2.295 69 D HA 0.198 4.838 4.640 -0.001 0.000 0.248 69 D C -1.876 174.766 176.300 0.570 0.000 1.154 69 D CA -1.685 52.546 54.000 0.384 0.000 0.857 69 D CB 2.148 43.092 40.800 0.241 0.000 1.117 69 D HN 0.179 8.549 8.370 -0.000 0.000 0.468 70 P HA -0.009 4.411 4.420 -0.000 0.000 0.223 70 P C 0.536 177.859 177.300 0.039 0.000 1.151 70 P CA 0.696 63.776 63.100 -0.033 0.000 0.787 70 P CB 0.436 32.007 31.700 -0.215 0.000 0.788 71 A N -1.216 121.655 122.820 0.085 0.000 2.044 71 A HA 0.045 4.365 4.320 -0.001 0.000 0.213 71 A C 1.134 178.744 177.584 0.043 0.000 1.169 71 A CA 0.522 52.584 52.037 0.041 0.000 0.724 71 A CB -0.414 18.595 19.000 0.015 0.000 0.840 71 A HN 0.095 8.245 8.150 -0.000 0.000 0.463 72 K N 0.611 121.039 120.400 0.047 0.000 2.219 72 K HA 0.336 4.656 4.320 -0.001 0.000 0.258 72 K C -0.641 175.883 176.600 -0.128 0.000 1.008 72 K CA 0.147 56.369 56.287 -0.108 0.000 0.928 72 K CB 0.483 32.822 32.500 -0.270 0.000 0.983 72 K HN 0.128 8.378 8.250 -0.000 0.000 0.484 73 T N 2.114 116.578 114.554 -0.149 0.000 2.799 73 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 73 T C -0.908 173.730 174.700 -0.103 0.000 0.973 73 T CA -0.383 61.742 62.100 0.043 0.000 1.035 73 T CB 0.171 69.227 68.868 0.313 0.000 0.932 73 T HN 0.225 8.465 8.240 -0.000 0.000 0.469 74 Y N 1.232 121.619 120.300 0.145 0.000 2.420 74 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 74 Y C -0.009 175.922 175.900 0.052 0.000 1.094 74 Y CA -0.985 57.157 58.100 0.071 0.000 1.126 74 Y CB 1.494 39.929 38.460 -0.042 0.000 1.217 74 Y HN 0.267 8.547 8.280 -0.000 0.000 0.462 75 V N 4.312 124.338 119.914 0.187 0.000 2.409 75 V HA 0.394 4.513 4.120 -0.001 0.000 0.290 75 V C -0.497 175.652 176.094 0.092 0.000 1.017 75 V CA -0.970 61.390 62.300 0.100 0.000 0.841 75 V CB 1.141 32.974 31.823 0.017 0.000 1.003 75 V HN 0.618 8.808 8.190 -0.000 0.000 0.426 76 V N 3.777 123.719 119.914 0.045 0.000 2.743 76 V HA 0.894 5.014 4.120 -0.001 0.000 0.301 76 V C -0.673 175.463 176.094 0.069 0.000 1.057 76 V CA -0.347 61.948 62.300 -0.008 0.000 1.006 76 V CB 1.365 33.141 31.823 -0.079 0.000 1.024 76 V HN 0.986 9.176 8.190 -0.000 0.000 0.473 77 Y N 0.619 120.872 120.300 -0.079 0.000 2.638 77 Y HA 0.897 5.446 4.550 -0.000 0.000 0.335 77 Y C -1.083 174.776 175.900 -0.069 0.000 1.155 77 Y CA -0.924 57.136 58.100 -0.067 0.000 1.046 77 Y CB 1.545 39.936 38.460 -0.114 0.000 1.303 77 Y HN 0.800 9.080 8.280 -0.000 0.000 0.460 78 D N -0.195 120.329 120.400 0.207 0.000 2.798 78 D HA 0.336 4.976 4.640 -0.001 0.000 0.308 78 D C -0.221 176.207 176.300 0.214 0.000 1.187 78 D CA -0.661 53.406 54.000 0.111 0.000 1.033 78 D CB 0.842 41.736 40.800 0.157 0.000 1.445 78 D HN 0.530 8.900 8.370 -0.000 0.000 0.550 79 W N 0.202 121.575 121.300 0.123 0.000 2.332 79 W HA 0.020 4.680 4.660 -0.001 0.000 0.321 79 W C 1.070 177.656 176.519 0.112 0.000 1.219 79 W CA 1.608 59.021 57.345 0.113 0.000 1.277 79 W CB -0.828 28.675 29.460 0.071 0.000 1.161 79 W HN 0.419 8.599 8.180 -0.000 0.000 0.476 80 T N -4.098 110.674 114.554 0.363 0.000 2.903 80 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 80 T C 0.582 175.410 174.700 0.213 0.000 1.093 80 T CA -0.334 61.910 62.100 0.239 0.000 1.002 80 T CB 1.525 70.506 68.868 0.189 0.000 1.127 80 T HN 0.098 8.338 8.240 -0.000 0.000 0.488 81 G N -0.354 108.563 108.800 0.195 0.000 3.186 81 G HA2 0.375 4.335 3.960 -0.001 0.000 0.214 81 G HA3 0.375 4.335 3.960 -0.001 0.000 0.214 81 G C 0.827 175.841 174.900 0.190 0.000 1.222 81 G CA -0.149 45.081 45.100 0.217 0.000 0.921 81 G HN 1.176 9.466 8.290 -0.000 0.000 0.504 82 G N 0.333 109.226 108.800 0.156 0.000 3.702 82 G HA2 0.440 4.400 3.960 -0.001 0.000 0.288 82 G HA3 0.440 4.400 3.960 -0.001 0.000 0.288 82 G C 0.335 175.301 174.900 0.110 0.000 1.193 82 G CA 0.381 45.556 45.100 0.125 0.000 0.952 82 G HN 0.530 8.820 8.290 -0.000 0.000 0.544 83 T N -4.707 109.920 114.554 0.122 0.000 2.841 83 T HA 0.447 4.796 4.350 -0.001 0.000 0.296 83 T C 0.871 175.624 174.700 0.088 0.000 1.166 83 T CA 0.146 62.303 62.100 0.094 0.000 1.007 83 T CB 1.507 70.430 68.868 0.093 0.000 1.253 83 T HN 0.085 8.325 8.240 -0.000 0.000 0.511 84 T N -0.415 114.176 114.554 0.063 0.000 3.219 84 T HA 0.242 4.592 4.350 -0.001 0.000 0.249 84 T C 1.667 176.382 174.700 0.024 0.000 1.099 84 T CA -0.155 61.974 62.100 0.048 0.000 0.988 84 T CB -0.750 68.141 68.868 0.039 0.000 0.999 84 T HN 0.517 8.757 8.240 -0.000 0.000 0.550 85 L N 0.827 122.068 121.223 0.030 0.000 1.994 85 L HA 0.109 4.449 4.340 -0.001 0.000 0.208 85 L C 3.076 179.931 176.870 -0.025 0.000 1.071 85 L CA 1.585 56.428 54.840 0.005 0.000 0.745 85 L CB -1.156 40.916 42.059 0.021 0.000 0.892 85 L HN 0.475 8.705 8.230 -0.000 0.000 0.431 86 G N 0.186 108.977 108.800 -0.016 0.000 2.446 86 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 86 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 86 G C 1.670 176.514 174.900 -0.093 0.000 1.168 86 G CA 0.651 45.716 45.100 -0.059 0.000 0.771 86 G HN 0.318 8.608 8.290 -0.000 0.000 0.551 87 K N -0.186 120.171 120.400 -0.072 0.000 2.097 87 K HA -0.036 4.283 4.320 -0.001 0.000 0.205 87 K C 2.700 179.265 176.600 -0.058 0.000 1.050 87 K CA 1.451 57.690 56.287 -0.079 0.000 0.938 87 K CB -0.289 32.193 32.500 -0.030 0.000 0.718 87 K HN 0.195 8.445 8.250 -0.000 0.000 0.442 88 T N 1.082 115.611 114.554 -0.041 0.000 2.777 88 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 88 T C 2.015 176.679 174.700 -0.060 0.000 1.040 88 T CA 1.276 63.352 62.100 -0.039 0.000 1.141 88 T CB -0.166 68.686 68.868 -0.028 0.000 0.868 88 T HN 0.320 8.560 8.240 -0.000 0.000 0.444 89 A N 0.983 123.757 122.820 -0.078 0.000 1.933 89 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 89 A C 2.162 179.680 177.584 -0.111 0.000 1.175 89 A CA 1.074 53.048 52.037 -0.105 0.000 0.628 89 A CB -0.704 18.223 19.000 -0.123 0.000 0.814 89 A HN 0.360 8.510 8.150 -0.000 0.000 0.444 90 L N -0.957 120.202 121.223 -0.106 0.000 2.141 90 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 90 L C 2.288 179.111 176.870 -0.080 0.000 1.094 90 L CA 1.433 56.207 54.840 -0.110 0.000 0.763 90 L CB -0.619 41.357 42.059 -0.138 0.000 0.908 90 L HN 0.457 8.687 8.230 -0.000 0.000 0.437 91 L N -1.587 119.598 121.223 -0.063 0.000 2.046 91 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 91 L C 2.365 179.215 176.870 -0.032 0.000 1.077 91 L CA 1.578 56.394 54.840 -0.040 0.000 0.747 91 L CB -0.544 41.497 42.059 -0.029 0.000 0.896 91 L HN 0.027 8.257 8.230 -0.000 0.000 0.432 92 V N -0.279 119.607 119.914 -0.047 0.000 2.295 92 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 92 V C 2.515 178.595 176.094 -0.023 0.000 1.049 92 V CA 2.202 64.476 62.300 -0.044 0.000 1.024 92 V CB -0.544 31.232 31.823 -0.077 0.000 0.648 92 V HN 0.436 8.626 8.190 -0.000 0.000 0.447 93 L N -0.792 120.396 121.223 -0.059 0.000 1.988 93 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 93 L C 2.370 179.309 176.870 0.115 0.000 1.071 93 L CA 1.507 56.339 54.840 -0.013 0.000 0.744 93 L CB -0.641 41.346 42.059 -0.120 0.000 0.893 93 L HN 0.244 8.474 8.230 -0.000 0.000 0.433 94 L N -0.747 120.492 121.223 0.026 0.000 2.261 94 L HA -0.200 4.139 4.340 -0.001 0.000 0.216 94 L C 2.539 179.425 176.870 0.027 0.000 1.114 94 L CA 0.728 55.578 54.840 0.016 0.000 0.777 94 L CB -0.499 41.538 42.059 -0.037 0.000 0.910 94 L HN 0.249 8.479 8.230 -0.000 0.000 0.440 95 S N -0.160 115.561 115.700 0.035 0.000 2.388 95 S HA 0.023 4.493 4.470 -0.001 0.000 0.223 95 S C 1.996 176.619 174.600 0.038 0.000 1.034 95 S CA 0.868 59.084 58.200 0.026 0.000 0.963 95 S CB -0.027 63.182 63.200 0.016 0.000 0.827 95 S HN 0.467 8.777 8.310 -0.000 0.000 0.481 96 A N 0.419 123.298 122.820 0.099 0.000 2.239 96 A HA 0.438 4.758 4.320 -0.001 0.000 0.209 96 A C 1.695 179.251 177.584 -0.047 0.000 1.171 96 A CA 1.082 53.179 52.037 0.101 0.000 0.768 96 A CB -0.931 18.254 19.000 0.309 0.000 0.790 96 A HN 0.810 8.960 8.150 -0.000 0.000 0.478 97 G N -1.930 106.851 108.800 -0.032 0.000 2.258 97 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.233 97 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.233 97 G C 0.202 175.030 174.900 -0.121 0.000 1.006 97 G CA 0.045 45.074 45.100 -0.118 0.000 0.620 97 G HN 0.353 8.643 8.290 -0.000 0.000 0.511 98 F N 1.483 121.427 119.950 -0.010 0.000 2.640 98 F HA 0.440 4.966 4.527 -0.001 0.000 0.329 98 F C 1.127 176.920 175.800 -0.011 0.000 1.224 98 F CA 1.080 59.091 58.000 0.019 0.000 1.373 98 F CB 0.440 39.451 39.000 0.019 0.000 1.129 98 F HN 0.180 8.480 8.300 -0.000 0.000 0.610 99 E N 0.714 121.054 120.200 0.233 0.000 2.185 99 E HA 0.661 5.011 4.350 -0.001 0.000 0.261 99 E C -1.553 175.028 176.600 -0.032 0.000 0.879 99 E CA -0.623 55.792 56.400 0.024 0.000 0.756 99 E CB 1.235 30.950 29.700 0.025 0.000 1.152 99 E HN 0.700 9.060 8.360 -0.000 0.000 0.416 100 A N 3.770 126.422 122.820 -0.280 0.000 2.593 100 A HA 0.769 5.088 4.320 -0.001 0.000 0.290 100 A C -1.960 175.233 177.584 -0.651 0.000 1.126 100 A CA -0.588 51.276 52.037 -0.287 0.000 0.695 100 A CB 1.028 19.990 19.000 -0.063 0.000 1.290 100 A HN 0.586 8.736 8.150 -0.000 0.000 0.414 101 Y N -0.737 119.546 120.300 -0.029 0.000 2.615 101 Y HA 0.586 5.135 4.550 -0.000 0.000 0.341 101 Y C -0.057 175.757 175.900 -0.143 0.000 1.089 101 Y CA -0.639 57.399 58.100 -0.104 0.000 1.049 101 Y CB 1.704 40.109 38.460 -0.092 0.000 1.296 101 Y HN 0.775 9.055 8.280 -0.000 0.000 0.470 102 E N 1.216 121.366 120.200 -0.084 0.000 2.216 102 E HA 0.385 4.735 4.350 -0.001 0.000 0.279 102 E C -1.375 175.260 176.600 0.058 0.000 0.997 102 E CA -1.033 55.278 56.400 -0.149 0.000 0.817 102 E CB 1.215 30.587 29.700 -0.546 0.000 1.096 102 E HN 0.570 8.930 8.360 -0.000 0.000 0.393 103 L N 4.396 125.696 121.223 0.128 0.000 2.485 103 L HA 0.219 4.558 4.340 -0.001 0.000 0.279 103 L C -0.384 176.658 176.870 0.287 0.000 1.124 103 L CA 0.256 55.202 54.840 0.178 0.000 0.888 103 L CB -0.135 42.000 42.059 0.127 0.000 1.217 103 L HN 0.572 8.802 8.230 -0.000 0.000 0.464 104 A N 4.424 127.436 122.820 0.320 0.000 2.537 104 A HA 0.458 4.778 4.320 -0.001 0.000 0.260 104 A C 1.421 179.154 177.584 0.247 0.000 1.082 104 A CA 0.541 52.747 52.037 0.282 0.000 0.765 104 A CB -0.776 18.314 19.000 0.150 0.000 1.019 104 A HN 1.806 9.956 8.150 -0.000 0.000 0.507 105 G N 1.316 110.238 108.800 0.202 0.000 2.195 105 G HA2 0.195 4.155 3.960 -0.001 0.000 0.224 105 G HA3 0.195 4.155 3.960 -0.001 0.000 0.224 105 G C 1.015 176.022 174.900 0.179 0.000 0.990 105 G CA 0.857 46.067 45.100 0.184 0.000 0.639 105 G HN 2.787 11.077 8.290 -0.000 0.000 0.514 106 A N -1.393 121.546 122.820 0.197 0.000 6.182 106 A HA -0.020 4.299 4.320 -0.001 0.000 0.285 106 A C 1.457 179.081 177.584 0.067 0.000 1.979 106 A CA 1.821 53.963 52.037 0.175 0.000 0.740 106 A CB -1.272 17.857 19.000 0.214 0.000 1.172 106 A HN 1.905 10.055 8.150 -0.000 0.000 0.388 107 L N -0.416 120.825 121.223 0.030 0.000 2.201 107 L HA 0.009 4.349 4.340 -0.001 0.000 0.212 107 L C 2.184 179.090 176.870 0.061 0.000 1.105 107 L CA 2.948 57.727 54.840 -0.101 0.000 0.775 107 L CB -0.595 41.405 42.059 -0.099 0.000 0.913 107 L HN 0.842 9.072 8.230 -0.000 0.000 0.440 108 E N -0.750 119.521 120.200 0.117 0.000 2.051 108 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 108 E C 2.073 178.731 176.600 0.096 0.000 0.991 108 E CA 1.145 57.619 56.400 0.123 0.000 0.799 108 E CB -0.455 29.332 29.700 0.144 0.000 0.748 108 E HN 0.575 8.935 8.360 -0.000 0.000 0.449 109 G N 0.676 109.536 108.800 0.100 0.000 2.443 109 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 109 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 109 G C 1.238 176.129 174.900 -0.015 0.000 1.131 109 G CA 0.414 45.547 45.100 0.054 0.000 0.775 109 G HN 0.433 8.723 8.290 -0.000 0.000 0.547 110 W N 1.443 122.639 121.300 -0.174 0.000 2.436 110 W HA 0.090 4.750 4.660 -0.000 0.000 0.284 110 W C 1.939 178.351 176.519 -0.179 0.000 1.225 110 W CA 1.029 58.232 57.345 -0.238 0.000 1.271 110 W CB 0.069 29.383 29.460 -0.244 0.000 1.114 110 W HN 0.198 8.378 8.180 -0.000 0.000 0.559 111 K N -0.051 120.419 120.400 0.116 0.000 2.098 111 K HA 0.026 4.346 4.320 -0.001 0.000 0.203 111 K C 1.622 178.201 176.600 -0.035 0.000 1.051 111 K CA 0.715 57.033 56.287 0.052 0.000 0.957 111 K CB -0.631 31.919 32.500 0.082 0.000 0.738 111 K HN -0.026 8.224 8.250 -0.000 0.000 0.447 115 L N 2.571 123.568 121.223 -0.376 0.000 2.453 115 L HA 0.376 4.715 4.340 -0.001 0.000 0.261 115 L C -1.684 175.093 176.870 -0.155 0.000 1.179 115 L CA -1.359 53.157 54.840 -0.540 0.000 0.813 115 L CB -0.255 40.882 42.059 -1.537 0.000 1.110 115 L HN -0.022 8.208 8.230 -0.000 0.000 0.466 116 P HA 0.050 4.470 4.420 -0.000 0.000 0.261 116 P C -1.087 176.403 177.300 0.317 0.000 1.203 116 P CA 0.075 63.270 63.100 0.159 0.000 0.767 116 P CB 0.129 31.914 31.700 0.141 0.000 0.785 117 V N 1.148 121.173 119.914 0.185 0.000 2.444 117 V HA 0.463 4.583 4.120 -0.001 0.000 0.294 117 V C -0.082 176.050 176.094 0.063 0.000 1.022 117 V CA -1.019 61.359 62.300 0.131 0.000 0.850 117 V CB 2.061 33.951 31.823 0.113 0.000 0.992 117 V HN 0.496 8.686 8.190 -0.000 0.000 0.426 118 E N 2.945 123.167 120.200 0.036 0.000 2.227 118 E HA 0.296 4.645 4.350 -0.001 0.000 0.282 118 E C -0.426 176.179 176.600 0.009 0.000 1.015 118 E CA -0.373 56.041 56.400 0.023 0.000 0.823 118 E CB 1.604 31.315 29.700 0.018 0.000 1.081 118 E HN 0.875 9.235 8.360 -0.000 0.000 0.396 119 T N 4.854 119.415 114.554 0.011 0.000 2.761 119 T HA 0.484 4.834 4.350 -0.001 0.000 0.296 119 T C -0.675 174.027 174.700 0.003 0.000 0.934 119 T CA -0.373 61.730 62.100 0.006 0.000 1.091 119 T CB 0.112 68.987 68.868 0.012 0.000 0.896 119 T HN 0.441 8.681 8.240 -0.000 0.000 0.515 120 L N 0.000 121.221 121.223 -0.004 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 120 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 120 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 120 L HN 0.000 8.230 8.230 -0.000 0.000 0.502