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 2kk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MANGAAGTKV ALRKTKQAAE KISADKISKE ALLECADLLS DATA SEQUENCE SALTEPVPNS QLVDTGHQLL DYCSGYVDCI PQTRNKFAFR EAVSKLELSL DATA SEQUENCE QELQVSSAAA GVPGTNPVLN NLLSCVQEIS DVVQR 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 4.403 4.480 -0.128 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 G N 1.152 109.753 108.800 -0.331 0.000 2.728 2 G HA2 0.238 3.983 3.960 -0.357 0.000 0.294 2 G HA3 0.238 4.122 3.960 -0.126 0.000 0.294 2 G C -2.128 172.564 174.900 -0.347 0.000 1.398 2 G CA 0.760 45.676 45.100 -0.307 0.000 1.183 2 G HN -0.059 8.021 8.290 -0.350 0.000 0.578 3 H N 0.266 119.252 119.070 -0.140 0.000 2.542 3 H HA 0.216 4.711 4.556 -0.103 0.000 0.283 3 H C 0.635 175.973 175.328 0.017 0.000 1.059 3 H CA -0.341 55.648 56.048 -0.098 0.000 1.162 3 H CB 0.874 30.566 29.762 -0.117 0.000 1.539 3 H HN 0.381 8.447 8.280 -0.356 0.000 0.543 4 H N -0.312 118.790 119.070 0.054 0.000 2.283 4 H HA 0.051 4.558 4.556 -0.082 0.000 0.320 4 H C 1.326 176.562 175.328 -0.153 0.000 1.074 4 H CA 0.401 56.402 56.048 -0.077 0.000 1.476 4 H CB 0.750 30.451 29.762 -0.103 0.000 1.465 4 H HN -0.146 8.062 8.280 -0.016 0.062 0.573 5 H N 0.776 119.975 119.070 0.215 0.000 2.557 5 H HA 0.152 4.784 4.556 0.127 0.000 0.236 5 H C -1.151 174.246 175.328 0.115 0.000 1.676 5 H CA -1.153 54.972 56.048 0.129 0.000 1.197 5 H CB -1.900 27.908 29.762 0.076 0.000 1.604 5 H HN 0.267 8.746 8.280 0.332 0.000 0.509 6 H N 4.496 123.597 119.070 0.052 0.000 3.330 6 H HA -0.149 4.412 4.556 0.008 0.000 0.260 6 H C -0.572 174.609 175.328 -0.244 0.000 1.439 6 H CA 0.346 56.362 56.048 -0.054 0.000 1.540 6 H CB -1.343 28.372 29.762 -0.079 0.000 1.698 6 H HN -0.047 8.300 8.280 0.205 0.056 0.516 7 H N 6.146 125.126 119.070 -0.150 0.000 3.224 7 H HA 0.008 4.398 4.556 -0.275 0.000 0.331 7 H C -1.653 173.712 175.328 0.061 0.000 1.002 7 H CA -0.437 55.519 56.048 -0.155 0.000 1.473 7 H CB 1.960 31.616 29.762 -0.177 0.000 1.830 7 H HN -0.145 8.139 8.280 0.055 0.029 0.485 8 H N 5.639 124.734 119.070 0.041 0.000 2.610 8 H HA 0.129 4.758 4.556 0.122 0.000 0.336 8 H C 0.562 175.957 175.328 0.113 0.000 1.087 8 H CA 0.624 56.723 56.048 0.085 0.000 1.405 8 H CB 1.026 30.802 29.762 0.022 0.000 1.460 8 H HN 0.217 8.544 8.280 0.078 0.000 0.538 9 S N 3.217 118.619 115.700 -0.497 0.000 3.698 9 S HA -0.370 3.858 4.470 -0.404 0.000 0.338 9 S C -0.491 174.032 174.600 -0.128 0.000 1.089 9 S CA 0.418 58.390 58.200 -0.380 0.000 0.991 9 S CB -1.046 61.931 63.200 -0.372 0.000 0.909 9 S HN 0.575 8.552 8.310 -0.554 0.000 0.485 10 H N -0.649 118.360 119.070 -0.102 0.000 2.982 10 H HA 0.130 4.643 4.556 -0.070 0.000 0.261 10 H C -0.674 174.612 175.328 -0.070 0.000 1.603 10 H CA -1.024 54.982 56.048 -0.070 0.000 1.398 10 H CB -1.733 27.997 29.762 -0.053 0.000 1.693 10 H HN -0.096 8.175 8.280 -0.016 0.000 0.535 11 M N 3.460 122.987 119.600 -0.122 0.000 2.238 11 M HA -0.047 4.321 4.480 -0.186 0.000 0.350 11 M C 0.782 177.048 176.300 -0.056 0.000 1.321 11 M CA 0.153 55.380 55.300 -0.121 0.000 1.097 11 M CB 0.680 33.230 32.600 -0.082 0.000 1.713 11 M HN -0.493 7.715 8.290 -0.079 0.035 0.455 12 A N 4.695 127.481 122.820 -0.056 0.000 2.899 12 A HA -0.004 4.322 4.320 0.010 0.000 0.287 12 A C -0.875 176.699 177.584 -0.016 0.000 1.715 12 A CA -0.067 51.961 52.037 -0.016 0.000 1.393 12 A CB -1.388 17.602 19.000 -0.016 0.000 1.070 12 A HN 0.443 8.541 8.150 -0.087 0.000 0.587 13 N N 1.448 120.141 118.700 -0.012 0.000 2.399 13 N HA -0.051 4.682 4.740 -0.012 0.000 0.259 13 N C 0.055 175.560 175.510 -0.008 0.000 1.160 13 N CA 0.128 53.172 53.050 -0.011 0.000 0.946 13 N CB 0.172 38.653 38.487 -0.010 0.000 1.156 13 N HN -0.164 8.178 8.380 -0.009 0.032 0.489 14 G N 2.667 111.463 108.800 -0.007 0.000 3.594 14 G HA2 -0.040 3.917 3.960 -0.004 0.000 0.295 14 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.295 14 G C -1.611 173.287 174.900 -0.004 0.000 1.576 14 G CA 0.688 45.785 45.100 -0.005 0.000 0.661 14 G HN 0.311 8.597 8.290 -0.008 0.000 0.452 15 A N 2.306 125.124 122.820 -0.002 0.000 2.855 15 A HA 0.272 4.591 4.320 -0.002 0.000 0.313 15 A C -0.984 176.600 177.584 0.000 0.000 1.173 15 A CA 0.051 52.087 52.037 -0.001 0.000 0.753 15 A CB 1.496 20.495 19.000 -0.001 0.000 1.200 15 A HN -0.064 8.084 8.150 -0.002 0.000 0.442 16 A N 1.910 124.729 122.820 -0.000 0.000 2.785 16 A HA -0.032 4.288 4.320 0.001 0.000 0.294 16 A C 0.734 178.319 177.584 0.002 0.000 1.597 16 A CA -0.068 51.970 52.037 0.001 0.000 1.283 16 A CB -1.220 17.780 19.000 0.000 0.000 1.088 16 A HN 0.445 8.595 8.150 -0.001 0.000 0.568 17 G N 3.613 112.414 108.800 0.003 0.000 2.353 17 G HA2 -0.369 3.594 3.960 0.005 0.000 0.258 17 G HA3 -0.369 3.593 3.960 0.003 0.000 0.258 17 G C 1.271 176.173 174.900 0.003 0.000 1.013 17 G CA 0.911 46.013 45.100 0.004 0.000 0.622 17 G HN -0.173 8.119 8.290 0.003 0.000 0.535 18 T N 1.413 115.968 114.554 0.002 0.000 2.737 18 T HA -0.281 4.070 4.350 0.001 0.000 0.269 18 T C 0.516 175.216 174.700 0.001 0.000 1.040 18 T CA 2.587 64.688 62.100 0.001 0.000 1.142 18 T CB -0.305 68.563 68.868 -0.000 0.000 0.861 18 T HN 0.218 8.325 8.240 0.001 0.134 0.456 19 K N -2.144 118.258 120.400 0.002 0.000 2.487 19 K HA 0.043 4.364 4.320 0.001 0.000 0.192 19 K C 0.372 176.975 176.600 0.004 0.000 1.027 19 K CA 0.134 56.422 56.287 0.003 0.000 1.054 19 K CB -0.554 31.949 32.500 0.004 0.000 0.824 19 K HN 0.090 8.318 8.250 0.003 0.023 0.510 20 V N 1.553 121.470 119.914 0.005 0.000 2.284 20 V HA 0.005 4.129 4.120 0.006 0.000 0.274 20 V C -1.206 174.890 176.094 0.004 0.000 1.023 20 V CA -0.416 61.887 62.300 0.006 0.000 0.808 20 V CB -0.274 31.554 31.823 0.008 0.000 1.035 20 V HN -0.292 7.700 8.190 0.004 0.201 0.445 21 A N 7.011 129.832 122.820 0.003 0.000 1.742 21 A HA 0.239 4.560 4.320 0.002 0.000 0.167 21 A C 0.039 177.624 177.584 0.001 0.000 1.913 21 A CA 0.465 52.504 52.037 0.002 0.000 1.331 21 A CB 0.886 19.886 19.000 0.001 0.000 0.968 21 A HN 0.109 8.260 8.150 0.003 0.000 0.739 22 L N -1.524 119.699 121.223 0.000 0.000 2.629 22 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 22 L C 1.149 178.018 176.870 -0.001 0.000 1.151 22 L CA -0.270 54.570 54.840 -0.001 0.000 0.924 22 L CB -0.108 41.950 42.059 -0.002 0.000 1.137 22 L HN 0.060 8.290 8.230 -0.000 0.000 0.457 23 R N 0.366 120.866 120.500 0.000 0.000 2.293 23 R HA -0.260 4.079 4.340 -0.002 0.000 0.219 23 R C 1.019 177.320 176.300 0.001 0.000 1.091 23 R CA 1.993 58.093 56.100 0.000 0.000 1.004 23 R CB -0.623 29.679 30.300 0.003 0.000 0.865 23 R HN 0.061 8.249 8.270 0.001 0.083 0.469 24 K N -3.343 117.058 120.400 0.002 0.000 2.063 24 K HA -0.202 4.120 4.320 0.004 0.000 0.208 24 K C 0.908 177.509 176.600 0.001 0.000 1.048 24 K CA 1.829 58.117 56.287 0.003 0.000 0.928 24 K CB 0.093 32.595 32.500 0.003 0.000 0.713 24 K HN -0.112 8.081 8.250 0.002 0.059 0.442 25 T N -3.205 111.349 114.554 -0.001 0.000 2.804 25 T HA 0.230 4.579 4.350 -0.002 0.000 0.272 25 T C -1.095 173.602 174.700 -0.005 0.000 0.986 25 T CA -1.577 60.521 62.100 -0.002 0.000 0.999 25 T CB 2.234 71.101 68.868 -0.003 0.000 1.307 25 T HN -0.588 7.652 8.240 -0.001 0.000 0.586 26 K N -1.512 118.884 120.400 -0.006 0.000 2.502 26 K HA 0.261 4.576 4.320 -0.009 0.000 0.256 26 K C -0.573 176.022 176.600 -0.009 0.000 1.053 26 K CA -1.062 55.220 56.287 -0.009 0.000 1.002 26 K CB 0.338 32.831 32.500 -0.011 0.000 1.384 26 K HN 0.044 8.290 8.250 -0.006 0.000 0.537 27 Q N -3.324 116.470 119.800 -0.010 0.000 2.340 27 Q HA 0.176 4.511 4.340 -0.008 0.000 0.173 27 Q C -1.553 174.441 176.000 -0.011 0.000 0.692 27 Q CA 0.102 55.899 55.803 -0.009 0.000 0.904 27 Q CB 1.800 30.532 28.738 -0.009 0.000 1.228 27 Q HN 0.208 8.470 8.270 -0.012 0.000 0.387 28 A N 0.051 122.864 122.820 -0.013 0.000 2.518 28 A HA 0.164 4.476 4.320 -0.013 0.000 0.295 28 A C -1.473 176.101 177.584 -0.016 0.000 1.052 28 A CA -0.339 51.690 52.037 -0.013 0.000 0.824 28 A CB 1.697 20.690 19.000 -0.012 0.000 1.325 28 A HN -0.519 7.623 8.150 -0.013 0.000 0.394 29 A N 2.994 125.803 122.820 -0.018 0.000 1.997 29 A HA -0.290 4.016 4.320 -0.023 0.000 0.221 29 A C 0.783 178.355 177.584 -0.020 0.000 1.172 29 A CA 2.782 54.807 52.037 -0.021 0.000 0.645 29 A CB -0.335 18.652 19.000 -0.022 0.000 0.813 29 A HN 0.629 8.769 8.150 -0.017 0.000 0.454 30 E N -4.598 115.592 120.200 -0.017 0.000 2.110 30 E HA -0.226 4.115 4.350 -0.015 0.000 0.193 30 E C 1.431 178.021 176.600 -0.016 0.000 0.988 30 E CA 2.088 58.479 56.400 -0.015 0.000 0.804 30 E CB -0.266 29.426 29.700 -0.012 0.000 0.745 30 E HN 0.142 8.467 8.360 -0.016 0.026 0.458 31 K N -3.059 117.332 120.400 -0.016 0.000 2.284 31 K HA -0.000 4.310 4.320 -0.016 0.000 0.198 31 K C 0.503 177.091 176.600 -0.021 0.000 1.048 31 K CA -0.405 55.872 56.287 -0.016 0.000 0.987 31 K CB 0.787 33.279 32.500 -0.014 0.000 0.800 31 K HN -0.419 7.705 8.250 -0.015 0.117 0.486 32 I N 2.234 122.791 120.570 -0.022 0.000 2.578 32 I HA -0.175 3.980 4.170 -0.026 0.000 0.286 32 I C 0.985 177.080 176.117 -0.037 0.000 1.126 32 I CA 1.140 62.423 61.300 -0.027 0.000 1.380 32 I CB -0.283 37.701 38.000 -0.026 0.000 1.408 32 I HN -0.158 7.944 8.210 -0.021 0.096 0.532 33 S N 8.910 124.583 115.700 -0.045 0.000 2.400 33 S HA -0.450 3.983 4.470 -0.060 0.000 0.232 33 S C 1.681 176.226 174.600 -0.092 0.000 1.025 33 S CA 3.802 61.962 58.200 -0.067 0.000 0.993 33 S CB -0.120 63.035 63.200 -0.074 0.000 0.808 33 S HN 0.527 8.814 8.310 -0.039 0.000 0.478 34 A N 0.567 123.342 122.820 -0.076 0.000 2.019 34 A HA -0.209 4.045 4.320 -0.110 0.000 0.219 34 A C 1.146 178.703 177.584 -0.046 0.000 1.164 34 A CA 2.100 54.095 52.037 -0.071 0.000 0.644 34 A CB -0.566 18.409 19.000 -0.041 0.000 0.805 34 A HN 0.047 8.134 8.150 -0.059 0.027 0.449 35 D N -4.014 116.362 120.400 -0.040 0.000 2.312 35 D HA -0.151 4.473 4.640 -0.025 0.000 0.211 35 D C 0.842 177.130 176.300 -0.021 0.000 0.964 35 D CA 1.792 55.776 54.000 -0.028 0.000 0.877 35 D CB 0.095 40.878 40.800 -0.028 0.000 0.924 35 D HN -0.452 7.760 8.370 -0.042 0.133 0.515 36 K N -2.821 117.556 120.400 -0.038 0.000 2.305 36 K HA -0.080 4.230 4.320 -0.017 0.000 0.199 36 K C 0.047 176.624 176.600 -0.038 0.000 1.047 36 K CA -0.092 56.173 56.287 -0.036 0.000 0.976 36 K CB 0.382 32.852 32.500 -0.050 0.000 0.765 36 K HN -0.442 7.604 8.250 -0.054 0.172 0.474 37 I N 1.240 121.770 120.570 -0.067 0.000 2.818 37 I HA -0.224 3.841 4.170 -0.175 0.000 0.285 37 I C -0.858 175.306 176.117 0.078 0.000 1.160 37 I CA 0.268 61.526 61.300 -0.071 0.000 1.370 37 I CB -2.512 35.439 38.000 -0.082 0.000 1.440 37 I HN -0.796 7.214 8.210 -0.076 0.155 0.555 38 S N 7.481 123.214 115.700 0.054 0.000 2.586 38 S HA 0.174 4.719 4.470 0.125 0.000 0.274 38 S C 1.029 175.630 174.600 0.002 0.000 1.281 38 S CA -1.310 56.934 58.200 0.073 0.000 1.035 38 S CB 1.782 65.012 63.200 0.051 0.000 0.962 38 S HN -0.226 8.104 8.310 0.033 0.000 0.512 39 K N 6.322 126.729 120.400 0.011 0.000 2.015 39 K HA -0.486 3.522 4.320 -0.519 0.000 0.216 39 K C 1.531 178.071 176.600 -0.100 0.000 1.052 39 K CA 4.346 60.549 56.287 -0.141 0.000 0.937 39 K CB -0.203 32.323 32.500 0.043 0.000 0.719 39 K HN 0.747 9.075 8.250 0.129 0.000 0.446 40 E N -3.231 116.956 120.200 -0.022 0.000 2.110 40 E HA -0.342 3.998 4.350 -0.018 0.000 0.193 40 E C 1.661 178.258 176.600 -0.006 0.000 0.988 40 E CA 2.693 59.086 56.400 -0.011 0.000 0.804 40 E CB -0.901 28.802 29.700 0.007 0.000 0.745 40 E HN 0.184 8.546 8.360 0.004 0.000 0.458 41 A N 1.064 123.898 122.820 0.023 0.000 1.908 41 A HA -0.224 4.128 4.320 0.053 0.000 0.218 41 A C 1.933 179.551 177.584 0.056 0.000 1.181 41 A CA 2.498 54.579 52.037 0.074 0.000 0.627 41 A CB -0.984 18.105 19.000 0.149 0.000 0.818 41 A HN -0.318 7.847 8.150 0.025 0.000 0.445 42 L N -1.446 119.803 121.223 0.044 0.000 2.017 42 L HA -0.391 3.912 4.340 -0.063 0.000 0.208 42 L C 1.869 178.683 176.870 -0.094 0.000 1.073 42 L CA 3.108 57.932 54.840 -0.027 0.000 0.745 42 L CB 0.036 42.044 42.059 -0.085 0.000 0.894 42 L HN -0.232 8.008 8.230 0.016 0.000 0.432 43 L N -2.190 118.991 121.223 -0.070 0.000 2.042 43 L HA -0.533 3.778 4.340 -0.048 0.000 0.210 43 L C 2.396 179.232 176.870 -0.057 0.000 1.076 43 L CA 3.248 58.056 54.840 -0.052 0.000 0.749 43 L CB -0.777 41.262 42.059 -0.033 0.000 0.893 43 L HN -0.344 7.843 8.230 -0.073 0.000 0.432 44 E N -1.106 119.062 120.200 -0.052 0.000 2.077 44 E HA -0.293 4.033 4.350 -0.039 0.000 0.193 44 E C 2.676 179.226 176.600 -0.084 0.000 0.989 44 E CA 2.935 59.305 56.400 -0.050 0.000 0.800 44 E CB -0.632 29.051 29.700 -0.028 0.000 0.746 44 E HN 0.187 8.523 8.360 -0.041 0.000 0.452 45 C N -1.197 118.017 119.300 -0.142 0.000 2.425 45 C HA -0.387 3.966 4.460 -0.178 0.000 0.277 45 C C 2.021 176.907 174.990 -0.174 0.000 1.280 45 C CA 3.166 62.051 59.018 -0.222 0.000 1.744 45 C CB -1.825 25.621 27.740 -0.490 0.000 1.989 45 C HN -0.015 8.131 8.230 -0.141 0.000 0.491 46 A N -0.193 122.539 122.820 -0.147 0.000 1.930 46 A HA -0.292 3.958 4.320 -0.116 0.000 0.217 46 A C 1.320 178.859 177.584 -0.075 0.000 1.175 46 A CA 3.077 55.050 52.037 -0.106 0.000 0.627 46 A CB -0.831 18.117 19.000 -0.087 0.000 0.815 46 A HN 0.202 8.263 8.150 -0.148 0.000 0.443 47 D N -0.455 119.907 120.400 -0.064 0.000 2.182 47 D HA -0.240 4.377 4.640 -0.038 0.000 0.201 47 D C 2.273 178.547 176.300 -0.043 0.000 0.986 47 D CA 2.937 56.910 54.000 -0.045 0.000 0.847 47 D CB 0.048 40.826 40.800 -0.036 0.000 0.942 47 D HN -0.197 8.051 8.370 -0.069 0.081 0.467 48 L N -1.931 119.260 121.223 -0.054 0.000 2.083 48 L HA -0.373 3.946 4.340 -0.035 0.000 0.209 48 L C 1.837 178.682 176.870 -0.042 0.000 1.083 48 L CA 2.970 57.782 54.840 -0.046 0.000 0.752 48 L CB -0.285 41.740 42.059 -0.056 0.000 0.899 48 L HN -0.538 7.544 8.230 -0.068 0.107 0.433 49 L N -1.769 119.423 121.223 -0.051 0.000 2.005 49 L HA -0.369 3.949 4.340 -0.037 0.000 0.207 49 L C 1.818 178.667 176.870 -0.035 0.000 1.072 49 L CA 3.448 58.262 54.840 -0.044 0.000 0.744 49 L CB -0.804 41.222 42.059 -0.054 0.000 0.895 49 L HN -0.562 7.528 8.230 -0.065 0.101 0.433 50 S N -1.240 114.439 115.700 -0.036 0.000 2.374 50 S HA -0.506 3.948 4.470 -0.027 0.000 0.227 50 S C 2.026 176.613 174.600 -0.022 0.000 1.037 50 S CA 3.508 61.691 58.200 -0.028 0.000 1.024 50 S CB -0.472 62.712 63.200 -0.027 0.000 0.861 50 S HN -0.097 8.187 8.310 -0.042 0.000 0.456 51 S N 3.472 119.158 115.700 -0.022 0.000 2.355 51 S HA -0.218 4.243 4.470 -0.015 0.000 0.222 51 S C 1.618 176.208 174.600 -0.016 0.000 1.031 51 S CA 3.101 61.290 58.200 -0.017 0.000 0.993 51 S CB 0.026 63.215 63.200 -0.017 0.000 0.859 51 S HN -0.284 8.009 8.310 -0.026 0.001 0.453 52 A N 1.278 124.087 122.820 -0.018 0.000 2.070 52 A HA -0.198 4.114 4.320 -0.012 0.000 0.220 52 A C 1.246 178.821 177.584 -0.014 0.000 1.159 52 A CA 2.438 54.466 52.037 -0.015 0.000 0.656 52 A CB -0.410 18.580 19.000 -0.017 0.000 0.800 52 A HN -0.123 7.840 8.150 -0.022 0.174 0.453 53 L N -7.188 114.026 121.223 -0.016 0.000 2.558 53 L HA -0.031 4.301 4.340 -0.014 0.000 0.225 53 L C 0.790 177.653 176.870 -0.012 0.000 1.128 53 L CA 0.600 55.431 54.840 -0.015 0.000 0.868 53 L CB -0.062 41.986 42.059 -0.018 0.000 1.006 53 L HN -0.189 7.994 8.230 -0.019 0.036 0.454 54 T N -5.716 108.831 114.554 -0.012 0.000 2.969 54 T HA 0.052 4.397 4.350 -0.009 0.000 0.250 54 T C 0.256 174.951 174.700 -0.008 0.000 1.021 54 T CA -0.218 61.876 62.100 -0.009 0.000 1.003 54 T CB 1.747 70.610 68.868 -0.009 0.000 1.040 54 T HN -0.390 7.658 8.240 -0.013 0.184 0.492 55 E N 3.889 124.084 120.200 -0.008 0.000 2.216 55 E HA 0.388 4.735 4.350 -0.005 0.000 0.279 55 E C -2.297 174.299 176.600 -0.006 0.000 0.997 55 E CA -3.310 53.087 56.400 -0.006 0.000 0.817 55 E CB 0.174 29.871 29.700 -0.006 0.000 1.096 55 E HN -0.305 8.050 8.360 -0.009 0.000 0.393 56 P HA -0.006 4.412 4.420 -0.004 0.000 0.271 56 P C -1.287 176.011 177.300 -0.003 0.000 1.233 56 P CA 0.150 63.248 63.100 -0.004 0.000 0.764 56 P CB -0.028 31.670 31.700 -0.003 0.000 0.825 57 V N 1.437 121.349 119.914 -0.003 0.000 3.159 57 V HA 0.423 4.543 4.120 -0.001 0.000 0.308 57 V C -2.101 173.992 176.094 -0.002 0.000 1.190 57 V CA -4.297 58.001 62.300 -0.002 0.000 1.037 57 V CB 2.029 33.850 31.823 -0.003 0.000 1.060 57 V HN -0.378 7.809 8.190 -0.004 0.000 0.437 58 P HA 0.098 4.637 4.420 -0.001 -0.120 0.272 58 P C 0.152 177.450 177.300 -0.003 0.000 1.223 58 P CA -0.962 62.137 63.100 -0.001 0.000 0.784 58 P CB 1.271 32.972 31.700 0.001 0.000 0.923 59 N N 3.127 121.824 118.700 -0.005 0.000 2.094 59 N HA -0.479 4.257 4.740 -0.007 0.000 0.191 59 N C 1.704 177.208 175.510 -0.010 0.000 1.023 59 N CA 4.081 57.127 53.050 -0.007 0.000 0.857 59 N CB 0.084 38.566 38.487 -0.008 0.000 1.013 59 N HN 0.419 8.698 8.380 -0.004 0.099 0.426 60 S N -0.446 115.248 115.700 -0.009 0.000 2.365 60 S HA -0.418 4.040 4.470 -0.021 0.000 0.225 60 S C 1.953 176.547 174.600 -0.010 0.000 1.039 60 S CA 3.715 61.907 58.200 -0.013 0.000 1.033 60 S CB -0.253 62.941 63.200 -0.009 0.000 0.887 60 S HN 0.067 8.373 8.310 -0.007 0.000 0.447 61 Q N 1.719 121.517 119.800 -0.005 0.000 2.079 61 Q HA -0.282 4.059 4.340 0.000 0.000 0.200 61 Q C 2.468 178.467 176.000 -0.003 0.000 0.974 61 Q CA 2.878 58.680 55.803 -0.002 0.000 0.840 61 Q CB -0.135 28.604 28.738 0.000 0.000 0.898 61 Q HN -0.658 7.610 8.270 -0.003 0.000 0.430 62 L N -0.347 120.873 121.223 -0.005 0.000 1.970 62 L HA -0.441 3.894 4.340 -0.008 0.000 0.212 62 L C 2.159 179.029 176.870 -0.001 0.000 1.071 62 L CA 3.330 58.166 54.840 -0.006 0.000 0.751 62 L CB -0.147 41.907 42.059 -0.008 0.000 0.889 62 L HN -0.297 7.930 8.230 -0.005 0.000 0.432 63 V N -1.074 118.838 119.914 -0.002 0.000 2.295 63 V HA -0.648 3.481 4.120 0.014 0.000 0.246 63 V C 1.793 177.902 176.094 0.025 0.000 1.049 63 V CA 4.708 67.011 62.300 0.004 0.000 1.024 63 V CB -0.216 31.596 31.823 -0.018 0.000 0.648 63 V HN 0.078 8.263 8.190 -0.008 0.000 0.447 64 D N -1.523 118.879 120.400 0.003 0.000 2.144 64 D HA -0.245 4.397 4.640 0.004 0.000 0.199 64 D C 2.222 178.563 176.300 0.067 0.000 0.984 64 D CA 3.270 57.282 54.000 0.021 0.000 0.834 64 D CB 0.156 40.953 40.800 -0.006 0.000 0.955 64 D HN -0.143 8.221 8.370 -0.011 0.000 0.465 65 T N 0.770 115.342 114.554 0.030 0.000 2.777 65 T HA -0.266 4.090 4.350 0.010 0.000 0.266 65 T C 2.034 176.732 174.700 -0.003 0.000 1.040 65 T CA 3.905 66.010 62.100 0.009 0.000 1.141 65 T CB 0.099 68.961 68.868 -0.010 0.000 0.868 65 T HN -0.288 7.962 8.240 0.016 0.000 0.444 66 G N -1.063 107.742 108.800 0.009 0.000 2.448 66 G HA2 -0.183 3.749 3.960 -0.047 0.000 0.218 66 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.218 66 G C 0.799 175.714 174.900 0.026 0.000 1.135 66 G CA 0.874 45.970 45.100 -0.006 0.000 0.784 66 G HN -0.336 7.964 8.290 0.017 0.000 0.543 67 H N 3.291 122.345 119.070 -0.027 0.000 2.426 67 H HA -0.364 4.188 4.556 -0.008 0.000 0.298 67 H C 1.444 176.779 175.328 0.011 0.000 1.107 67 H CA 3.717 59.761 56.048 -0.007 0.000 1.298 67 H CB 0.352 30.115 29.762 0.001 0.000 1.377 67 H HN 0.155 8.412 8.280 0.164 0.122 0.519 68 Q N -2.953 116.830 119.800 -0.029 0.000 2.167 68 Q HA -0.212 4.105 4.340 -0.039 0.000 0.202 68 Q C 1.999 177.980 176.000 -0.032 0.000 0.970 68 Q CA 2.415 58.199 55.803 -0.031 0.000 0.855 68 Q CB -0.469 28.268 28.738 -0.001 0.000 0.911 68 Q HN -0.501 7.768 8.270 0.041 0.025 0.438 69 L N -0.694 120.453 121.223 -0.127 0.000 2.187 69 L HA -0.232 3.982 4.340 -0.210 0.000 0.213 69 L C 2.125 178.998 176.870 0.004 0.000 1.100 69 L CA 2.608 57.379 54.840 -0.116 0.000 0.765 69 L CB -1.326 40.653 42.059 -0.133 0.000 0.904 69 L HN -0.299 7.739 8.230 -0.121 0.120 0.437 70 L N -2.026 119.176 121.223 -0.037 0.000 2.046 70 L HA -0.321 4.011 4.340 -0.014 0.000 0.208 70 L C 2.442 179.330 176.870 0.030 0.000 1.077 70 L CA 3.404 58.227 54.840 -0.028 0.000 0.747 70 L CB -1.542 40.461 42.059 -0.093 0.000 0.896 70 L HN -0.606 7.550 8.230 -0.084 0.023 0.432 71 D N -0.348 120.076 120.400 0.040 0.000 2.097 71 D HA -0.261 4.393 4.640 0.024 0.000 0.197 71 D C 2.314 178.694 176.300 0.134 0.000 0.984 71 D CA 3.283 57.322 54.000 0.064 0.000 0.826 71 D CB 0.061 40.883 40.800 0.036 0.000 0.973 71 D HN -0.600 7.769 8.370 -0.002 0.000 0.460 72 Y N -0.956 119.352 120.300 0.012 0.000 2.081 72 Y HA -0.412 4.172 4.550 0.056 0.000 0.280 72 Y C 2.466 178.452 175.900 0.143 0.000 1.163 72 Y CA 3.637 61.770 58.100 0.054 0.000 1.135 72 Y CB -0.410 38.061 38.460 0.019 0.000 0.970 72 Y HN -0.526 8.108 8.280 0.590 0.000 0.498 73 C N -1.685 117.820 119.300 0.341 0.000 2.453 73 C HA -0.504 4.368 4.460 0.687 0.000 0.277 73 C C 1.946 177.155 174.990 0.364 0.000 1.262 73 C CA 5.408 64.700 59.018 0.457 0.000 1.718 73 C CB -0.463 27.434 27.740 0.262 0.000 2.031 73 C HN 0.408 8.701 8.230 0.284 0.108 0.480 74 S N -0.251 115.569 115.700 0.200 0.000 2.419 74 S HA -0.322 4.230 4.470 0.137 0.000 0.235 74 S C 1.556 176.218 174.600 0.103 0.000 1.019 74 S CA 4.199 62.476 58.200 0.128 0.000 0.982 74 S CB -0.413 62.827 63.200 0.067 0.000 0.789 74 S HN 0.155 8.455 8.310 0.161 0.107 0.490 75 G N -0.518 108.346 108.800 0.108 0.000 2.441 75 G HA2 -0.001 3.978 3.960 0.031 0.000 0.212 75 G HA3 -0.001 3.984 3.960 0.042 0.000 0.212 75 G C 0.388 175.331 174.900 0.071 0.000 1.164 75 G CA 0.702 45.840 45.100 0.062 0.000 0.811 75 G HN -0.653 7.693 8.290 0.132 0.022 0.535 76 Y N 2.920 123.220 120.300 -0.000 0.000 2.314 76 Y HA -0.255 4.252 4.550 -0.071 0.000 0.293 76 Y C 1.879 177.680 175.900 -0.166 0.000 1.129 76 Y CA 2.548 60.607 58.100 -0.067 0.000 1.201 76 Y CB 0.773 39.209 38.460 -0.040 0.000 0.999 76 Y HN -0.234 8.214 8.280 0.280 0.000 0.541 77 V N 0.139 120.039 119.914 -0.023 0.000 2.324 77 V HA -0.572 3.252 4.120 -0.494 0.000 0.250 77 V C 1.479 177.471 176.094 -0.171 0.000 1.060 77 V CA 4.108 66.312 62.300 -0.160 0.000 1.042 77 V CB -0.249 31.674 31.823 0.165 0.000 0.650 77 V HN 0.151 8.442 8.190 0.167 0.000 0.450 78 D N -1.869 118.465 120.400 -0.110 0.000 2.264 78 D HA -0.223 4.378 4.640 -0.065 0.000 0.208 78 D C 0.544 176.745 176.300 -0.165 0.000 0.966 78 D CA 2.584 56.525 54.000 -0.099 0.000 0.864 78 D CB -0.136 40.629 40.800 -0.059 0.000 0.933 78 D HN 0.118 8.450 8.370 -0.064 0.000 0.499 79 C N -2.113 117.015 119.300 -0.286 0.000 2.481 79 C HA -0.141 4.180 4.460 -0.231 0.000 0.275 79 C C 0.175 174.961 174.990 -0.341 0.000 1.419 79 C CA 0.239 59.051 59.018 -0.344 0.000 1.773 79 C CB 0.883 28.310 27.740 -0.521 0.000 1.862 79 C HN -0.476 7.391 8.230 -0.337 0.161 0.530 80 I N 2.984 123.342 120.570 -0.354 0.000 2.581 80 I HA -0.014 4.002 4.170 -0.258 0.000 0.285 80 I C -1.242 174.797 176.117 -0.130 0.000 1.129 80 I CA -0.744 60.408 61.300 -0.246 0.000 1.397 80 I CB -0.366 37.499 38.000 -0.225 0.000 1.399 80 I HN -0.614 7.211 8.210 -0.378 0.159 0.537 81 P HA -0.125 4.260 4.420 -0.059 0.000 0.214 81 P C 0.317 177.599 177.300 -0.029 0.000 1.162 81 P CA 1.320 64.385 63.100 -0.057 0.000 0.874 81 P CB 0.423 32.094 31.700 -0.049 0.000 0.784 82 Q N -0.290 119.500 119.800 -0.017 0.000 2.300 82 Q HA -0.014 4.329 4.340 0.003 0.000 0.262 82 Q C 0.853 176.868 176.000 0.025 0.000 1.109 82 Q CA 0.010 55.816 55.803 0.006 0.000 0.905 82 Q CB -0.588 28.160 28.738 0.015 0.000 1.280 82 Q HN 0.000 8.256 8.270 -0.023 0.000 0.426 83 T N 9.426 123.996 114.554 0.028 0.000 2.803 83 T HA -0.388 4.000 4.350 0.063 0.000 0.269 83 T C 1.192 175.951 174.700 0.100 0.000 1.052 83 T CA 4.120 66.254 62.100 0.057 0.000 1.136 83 T CB -0.176 68.715 68.868 0.038 0.000 0.864 83 T HN 0.498 8.747 8.240 0.015 0.000 0.467 84 R N 0.673 121.216 120.500 0.071 0.000 2.094 84 R HA -0.346 4.045 4.340 0.085 0.000 0.239 84 R C 2.015 178.407 176.300 0.153 0.000 1.137 84 R CA 3.271 59.426 56.100 0.092 0.000 0.943 84 R CB -1.031 29.301 30.300 0.053 0.000 0.850 84 R HN -0.429 7.853 8.270 0.043 0.014 0.433 85 N N -0.584 118.188 118.700 0.120 0.000 2.084 85 N HA -0.251 4.583 4.740 0.157 0.000 0.190 85 N C 1.951 177.571 175.510 0.184 0.000 1.030 85 N CA 2.929 56.064 53.050 0.141 0.000 0.849 85 N CB -0.780 37.764 38.487 0.094 0.000 1.012 85 N HN -0.434 7.996 8.380 0.085 0.000 0.423 86 K N 0.690 121.172 120.400 0.136 0.000 2.103 86 K HA -0.341 4.032 4.320 0.088 0.000 0.207 86 K C 2.065 178.798 176.600 0.221 0.000 1.048 86 K CA 3.394 59.762 56.287 0.134 0.000 0.930 86 K CB -0.130 32.412 32.500 0.070 0.000 0.716 86 K HN -0.049 8.261 8.250 0.100 0.000 0.444 87 F N -0.029 119.978 119.950 0.095 0.000 2.128 87 F HA -0.341 4.237 4.527 0.086 0.000 0.295 87 F C 0.777 176.639 175.800 0.102 0.000 1.100 87 F CA 3.382 61.434 58.000 0.086 0.000 1.260 87 F CB 0.281 39.313 39.000 0.053 0.000 1.009 87 F HN 0.030 8.520 8.300 0.333 0.010 0.476 88 A N -0.989 121.997 122.820 0.277 0.000 2.024 88 A HA -0.350 4.237 4.320 0.136 -0.185 0.220 88 A C 2.005 179.649 177.584 0.100 0.000 1.164 88 A CA 2.703 54.840 52.037 0.165 0.000 0.643 88 A CB -1.053 18.056 19.000 0.181 0.000 0.806 88 A HN 0.083 8.444 8.150 0.351 0.000 0.451 89 F N -0.652 119.303 119.950 0.007 0.000 2.163 89 F HA -0.382 4.150 4.527 0.008 0.000 0.297 89 F C 1.075 176.842 175.800 -0.055 0.000 1.094 89 F CA 3.586 61.586 58.000 0.001 0.000 1.290 89 F CB 0.607 39.636 39.000 0.049 0.000 1.017 89 F HN 0.254 8.535 8.300 0.316 0.208 0.483 90 R N -1.382 119.156 120.500 0.063 0.000 2.080 90 R HA -0.447 3.891 4.340 -0.003 0.000 0.236 90 R C 2.271 178.440 176.300 -0.218 0.000 1.137 90 R CA 2.810 58.850 56.100 -0.099 0.000 0.943 90 R CB -0.996 29.174 30.300 -0.216 0.000 0.846 90 R HN -0.135 8.133 8.270 0.123 0.076 0.431 91 E N -1.364 118.648 120.200 -0.312 0.000 2.058 91 E HA -0.314 3.891 4.350 -0.243 0.000 0.194 91 E C 2.118 178.617 176.600 -0.168 0.000 0.997 91 E CA 2.920 59.172 56.400 -0.247 0.000 0.801 91 E CB -0.707 28.861 29.700 -0.220 0.000 0.746 91 E HN 0.045 8.168 8.360 -0.394 0.000 0.450 92 A N -0.243 122.470 122.820 -0.178 0.000 1.883 92 A HA -0.293 3.945 4.320 -0.136 0.000 0.217 92 A C 2.294 179.746 177.584 -0.219 0.000 1.186 92 A CA 2.959 54.881 52.037 -0.192 0.000 0.624 92 A CB -0.492 18.363 19.000 -0.240 0.000 0.822 92 A HN -0.651 7.396 8.150 -0.172 0.000 0.444 93 V N -1.690 118.056 119.914 -0.281 0.000 2.343 93 V HA -0.580 3.403 4.120 -0.229 0.000 0.247 93 V C 1.902 177.918 176.094 -0.130 0.000 1.051 93 V CA 4.253 66.420 62.300 -0.221 0.000 1.036 93 V CB -0.338 31.363 31.823 -0.204 0.000 0.654 93 V HN 0.063 8.050 8.190 -0.338 0.000 0.451 94 S N 0.619 116.246 115.700 -0.121 0.000 2.382 94 S HA -0.187 4.477 4.470 -0.067 -0.234 0.228 94 S C 2.300 176.857 174.600 -0.071 0.000 1.027 94 S CA 3.138 61.286 58.200 -0.086 0.000 0.991 94 S CB -0.646 62.497 63.200 -0.094 0.000 0.823 94 S HN 0.151 8.298 8.310 -0.146 0.076 0.469 95 K N 1.727 122.078 120.400 -0.083 0.000 2.103 95 K HA -0.294 3.996 4.320 -0.049 0.000 0.204 95 K C 2.074 178.638 176.600 -0.060 0.000 1.052 95 K CA 3.179 59.428 56.287 -0.064 0.000 0.945 95 K CB -0.163 32.297 32.500 -0.066 0.000 0.722 95 K HN -0.021 8.075 8.250 -0.104 0.092 0.443 96 L N 0.369 121.545 121.223 -0.078 0.000 1.994 96 L HA -0.343 3.961 4.340 -0.061 0.000 0.208 96 L C 0.819 177.664 176.870 -0.042 0.000 1.071 96 L CA 3.392 58.191 54.840 -0.069 0.000 0.745 96 L CB -0.217 41.783 42.059 -0.098 0.000 0.892 96 L HN -0.020 8.058 8.230 -0.102 0.090 0.431 97 E N -0.751 119.425 120.200 -0.040 0.000 2.058 97 E HA -0.411 3.940 4.350 0.000 0.000 0.194 97 E C 2.529 179.125 176.600 -0.007 0.000 0.997 97 E CA 2.984 59.376 56.400 -0.014 0.000 0.801 97 E CB -0.715 28.977 29.700 -0.014 0.000 0.746 97 E HN 0.018 8.345 8.360 -0.056 0.000 0.450 98 L N -0.796 120.417 121.223 -0.016 0.000 2.012 98 L HA -0.384 3.952 4.340 -0.006 0.000 0.210 98 L C 2.466 179.330 176.870 -0.010 0.000 1.073 98 L CA 2.845 57.677 54.840 -0.012 0.000 0.748 98 L CB -0.418 41.631 42.059 -0.017 0.000 0.891 98 L HN -0.642 7.572 8.230 -0.026 0.000 0.431 99 S N -1.226 114.465 115.700 -0.016 0.000 2.368 99 S HA -0.241 4.440 4.470 -0.013 -0.219 0.224 99 S C 2.295 176.890 174.600 -0.009 0.000 1.029 99 S CA 3.128 61.319 58.200 -0.015 0.000 0.988 99 S CB -0.006 63.180 63.200 -0.022 0.000 0.838 99 S HN -0.400 7.896 8.310 -0.023 0.000 0.462 100 L N 0.497 121.717 121.223 -0.005 0.000 2.027 100 L HA -0.405 3.935 4.340 0.001 0.000 0.206 100 L C 1.715 178.589 176.870 0.008 0.000 1.074 100 L CA 3.181 58.025 54.840 0.006 0.000 0.745 100 L CB -0.173 41.900 42.059 0.024 0.000 0.898 100 L HN 0.141 8.366 8.230 -0.008 0.000 0.433 101 Q N -2.292 117.514 119.800 0.010 0.000 2.167 101 Q HA -0.325 4.020 4.340 0.008 0.000 0.202 101 Q C 2.508 178.508 176.000 0.000 0.000 0.970 101 Q CA 2.889 58.697 55.803 0.008 0.000 0.855 101 Q CB -0.343 28.403 28.738 0.012 0.000 0.911 101 Q HN 0.098 8.374 8.270 0.011 0.000 0.438 102 E N -0.430 119.769 120.200 -0.002 0.000 2.158 102 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 102 E C 2.063 178.660 176.600 -0.005 0.000 0.982 102 E CA 2.204 58.602 56.400 -0.004 0.000 0.823 102 E CB -0.068 29.630 29.700 -0.005 0.000 0.766 102 E HN -0.328 8.031 8.360 -0.002 0.000 0.468 103 L N 0.764 121.984 121.223 -0.005 0.000 2.017 103 L HA -0.398 3.938 4.340 -0.007 0.000 0.208 103 L C 0.978 177.844 176.870 -0.007 0.000 1.073 103 L CA 2.950 57.786 54.840 -0.007 0.000 0.745 103 L CB -0.223 41.832 42.059 -0.007 0.000 0.894 103 L HN -0.268 7.878 8.230 -0.005 0.080 0.432 104 Q N -5.263 114.532 119.800 -0.009 0.000 2.124 104 Q HA -0.261 4.309 4.340 -0.013 -0.238 0.202 104 Q C 2.238 178.232 176.000 -0.010 0.000 0.977 104 Q CA 2.291 58.086 55.803 -0.012 0.000 0.850 104 Q CB 0.067 28.794 28.738 -0.019 0.000 0.901 104 Q HN -0.526 7.739 8.270 -0.007 0.000 0.429 105 V N -6.662 113.247 119.914 -0.008 0.000 3.235 105 V HA -0.022 4.094 4.120 -0.007 0.000 0.259 105 V C 0.614 176.705 176.094 -0.005 0.000 1.133 105 V CA 1.031 63.327 62.300 -0.007 0.000 1.128 105 V CB -0.632 31.188 31.823 -0.005 0.000 0.757 105 V HN -0.786 7.400 8.190 -0.007 0.000 0.469 106 S N -0.480 115.217 115.700 -0.005 0.000 2.582 106 S HA 0.224 4.692 4.470 -0.004 0.000 0.234 106 S C 0.374 174.971 174.600 -0.005 0.000 0.961 106 S CA 0.365 58.562 58.200 -0.005 0.000 0.953 106 S CB 0.243 63.441 63.200 -0.005 0.000 0.800 106 S HN -0.253 7.913 8.310 -0.006 0.141 0.471 107 S N 1.312 117.009 115.700 -0.005 0.000 2.354 107 S HA -0.355 4.111 4.470 -0.006 0.000 0.219 107 S C 1.173 175.771 174.600 -0.004 0.000 1.035 107 S CA 2.497 60.694 58.200 -0.005 0.000 1.037 107 S CB 0.362 63.558 63.200 -0.006 0.000 0.956 107 S HN -0.724 7.497 8.310 -0.006 0.085 0.428 108 A N 2.235 125.053 122.820 -0.003 0.000 1.271 108 A HA -0.400 3.919 4.320 -0.002 0.000 0.306 108 A C 0.919 178.502 177.584 -0.002 0.000 1.266 108 A CA 1.804 53.840 52.037 -0.003 0.000 1.093 108 A CB -2.074 16.925 19.000 -0.002 0.000 1.471 108 A HN 0.093 8.241 8.150 -0.004 0.000 0.723 109 A N -1.252 121.567 122.820 -0.002 0.000 1.940 109 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 109 A C 0.764 178.347 177.584 -0.002 0.000 1.176 109 A CA 1.663 53.699 52.037 -0.002 0.000 0.631 109 A CB 0.420 19.419 19.000 -0.002 0.000 0.814 109 A HN 0.160 8.283 8.150 -0.003 0.025 0.446 110 A N -4.325 118.493 122.820 -0.002 0.000 1.344 110 A HA -0.485 3.832 4.320 -0.004 0.000 0.222 110 A C -0.911 176.671 177.584 -0.002 0.000 0.391 110 A CA 1.939 53.975 52.037 -0.002 0.000 1.096 110 A CB -0.822 18.177 19.000 -0.001 0.000 1.468 110 A HN -0.344 7.666 8.150 -0.003 0.139 0.722 111 G N -2.024 106.775 108.800 -0.001 0.000 4.943 111 G HA2 0.136 4.095 3.960 -0.002 0.000 0.315 111 G HA3 0.136 4.096 3.960 0.000 0.000 0.315 111 G C -1.683 173.216 174.900 -0.001 0.000 1.437 111 G CA 0.337 45.437 45.100 -0.001 0.000 1.027 111 G HN -0.134 8.088 8.290 -0.001 0.068 0.567 112 V N 1.980 121.893 119.914 -0.002 0.000 2.525 112 V HA 0.307 4.426 4.120 -0.002 0.000 0.299 112 V C -1.908 174.184 176.094 -0.003 0.000 1.034 112 V CA -4.030 58.268 62.300 -0.002 0.000 0.863 112 V CB 2.999 34.821 31.823 -0.002 0.000 0.999 112 V HN -0.387 7.801 8.190 -0.003 0.000 0.423 113 P HA 0.099 4.516 4.420 -0.004 0.000 0.267 113 P C 0.379 177.677 177.300 -0.004 0.000 1.205 113 P CA 0.621 63.718 63.100 -0.004 0.000 0.765 113 P CB 0.332 32.029 31.700 -0.003 0.000 0.828 114 G N 3.294 112.091 108.800 -0.005 0.000 2.189 114 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.267 114 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.267 114 G C 0.451 175.348 174.900 -0.004 0.000 0.975 114 G CA 0.741 45.838 45.100 -0.005 0.000 0.644 114 G HN 0.239 8.526 8.290 -0.005 0.000 0.537 115 T N 0.430 114.981 114.554 -0.004 0.000 2.699 115 T HA -0.316 4.032 4.350 -0.003 0.000 0.268 115 T C -0.498 174.200 174.700 -0.004 0.000 1.036 115 T CA 2.856 64.954 62.100 -0.004 0.000 1.147 115 T CB 0.406 69.272 68.868 -0.004 0.000 0.862 115 T HN -0.409 7.760 8.240 -0.004 0.068 0.446 116 N N -0.510 118.187 118.700 -0.005 0.000 2.284 116 N HA 0.449 5.186 4.740 -0.005 0.000 0.300 116 N C -1.323 174.183 175.510 -0.006 0.000 1.047 116 N CA -2.652 50.394 53.050 -0.005 0.000 0.821 116 N CB 0.586 39.069 38.487 -0.006 0.000 1.337 116 N HN -0.356 8.008 8.380 -0.005 0.013 0.482 117 P HA -0.220 4.196 4.420 -0.006 0.000 0.221 117 P C 0.471 177.766 177.300 -0.008 0.000 1.145 117 P CA 1.874 64.970 63.100 -0.007 0.000 0.795 117 P CB 0.302 31.999 31.700 -0.006 0.000 0.775 118 V N -2.036 117.873 119.914 -0.009 0.000 2.439 118 V HA -0.410 3.703 4.120 -0.011 0.000 0.253 118 V C 1.979 178.066 176.094 -0.012 0.000 1.074 118 V CA 3.204 65.498 62.300 -0.010 0.000 1.076 118 V CB -0.878 30.940 31.823 -0.009 0.000 0.664 118 V HN -0.154 7.995 8.190 -0.007 0.037 0.461 119 L N -1.519 119.697 121.223 -0.011 0.000 2.046 119 L HA -0.448 3.883 4.340 -0.014 0.000 0.208 119 L C 2.175 179.036 176.870 -0.014 0.000 1.077 119 L CA 3.268 58.100 54.840 -0.013 0.000 0.747 119 L CB -1.086 40.966 42.059 -0.011 0.000 0.896 119 L HN -0.186 8.013 8.230 -0.010 0.026 0.432 120 N N -0.881 117.811 118.700 -0.013 0.000 2.216 120 N HA -0.206 4.526 4.740 -0.014 0.000 0.183 120 N C 2.167 177.668 175.510 -0.016 0.000 1.017 120 N CA 2.777 55.820 53.050 -0.013 0.000 0.861 120 N CB -0.584 37.897 38.487 -0.010 0.000 0.986 120 N HN -0.202 8.077 8.380 -0.011 0.095 0.428 121 N N 1.893 120.584 118.700 -0.016 0.000 2.120 121 N HA -0.239 4.490 4.740 -0.018 0.000 0.188 121 N C 2.674 178.169 175.510 -0.026 0.000 1.024 121 N CA 2.978 56.016 53.050 -0.019 0.000 0.852 121 N CB -0.298 38.178 38.487 -0.017 0.000 1.003 121 N HN -0.341 7.958 8.380 -0.014 0.073 0.424 122 L N -0.050 121.158 121.223 -0.026 0.000 1.989 122 L HA -0.457 3.860 4.340 -0.038 0.000 0.211 122 L C 1.711 178.559 176.870 -0.036 0.000 1.071 122 L CA 3.333 58.153 54.840 -0.033 0.000 0.749 122 L CB -0.342 41.700 42.059 -0.028 0.000 0.890 122 L HN 0.356 8.573 8.230 -0.022 0.000 0.431 123 L N -1.246 119.960 121.223 -0.029 0.000 2.013 123 L HA -0.476 3.845 4.340 -0.031 0.000 0.212 123 L C 1.414 178.266 176.870 -0.029 0.000 1.073 123 L CA 3.314 58.137 54.840 -0.028 0.000 0.753 123 L CB -0.728 41.319 42.059 -0.021 0.000 0.890 123 L HN -0.322 7.893 8.230 -0.024 0.000 0.432 124 S N -0.568 115.117 115.700 -0.026 0.000 2.365 124 S HA -0.349 4.260 4.470 -0.020 -0.151 0.225 124 S C 2.179 176.757 174.600 -0.036 0.000 1.039 124 S CA 3.406 61.591 58.200 -0.025 0.000 1.033 124 S CB -0.322 62.865 63.200 -0.021 0.000 0.887 124 S HN 0.088 8.384 8.310 -0.024 0.000 0.447 125 C N 1.077 120.349 119.300 -0.048 0.000 2.429 125 C HA -0.468 3.949 4.460 -0.071 0.000 0.277 125 C C 1.586 176.526 174.990 -0.084 0.000 1.262 125 C CA 5.567 64.543 59.018 -0.071 0.000 1.733 125 C CB -0.256 27.436 27.740 -0.079 0.000 2.010 125 C HN -0.270 7.858 8.230 -0.043 0.077 0.483 126 V N 1.104 120.976 119.914 -0.071 0.000 2.295 126 V HA -0.662 3.403 4.120 -0.092 0.000 0.246 126 V C 1.869 177.931 176.094 -0.053 0.000 1.049 126 V CA 4.797 67.055 62.300 -0.071 0.000 1.024 126 V CB -0.455 31.333 31.823 -0.058 0.000 0.648 126 V HN 0.352 8.506 8.190 -0.060 0.000 0.447 127 Q N -0.913 118.864 119.800 -0.038 0.000 2.061 127 Q HA -0.378 3.951 4.340 -0.018 0.000 0.204 127 Q C 2.814 178.804 176.000 -0.017 0.000 0.984 127 Q CA 3.183 58.973 55.803 -0.022 0.000 0.846 127 Q CB -0.192 28.536 28.738 -0.016 0.000 0.902 127 Q HN 0.142 8.389 8.270 -0.037 0.000 0.421 128 E N 0.374 120.558 120.200 -0.027 0.000 2.038 128 E HA -0.295 4.056 4.350 0.001 0.000 0.195 128 E C 2.173 178.761 176.600 -0.020 0.000 1.000 128 E CA 2.716 59.104 56.400 -0.020 0.000 0.803 128 E CB -0.498 29.179 29.700 -0.038 0.000 0.750 128 E HN -0.498 7.841 8.360 -0.035 0.000 0.448 129 I N -1.108 119.413 120.570 -0.081 0.000 2.118 129 I HA -0.614 3.443 4.170 -0.188 0.000 0.241 129 I C 2.103 178.248 176.117 0.047 0.000 1.070 129 I CA 4.470 65.698 61.300 -0.121 0.000 1.327 129 I CB -0.235 37.619 38.000 -0.244 0.000 1.034 129 I HN 0.266 8.415 8.210 -0.102 0.000 0.405 130 S N -0.311 115.401 115.700 0.019 0.000 2.368 130 S HA -0.394 4.111 4.470 0.059 0.000 0.225 130 S C 1.904 176.541 174.600 0.061 0.000 1.030 130 S CA 3.672 61.897 58.200 0.041 0.000 0.999 130 S CB -0.464 62.740 63.200 0.007 0.000 0.844 130 S HN -0.107 8.191 8.310 -0.019 0.000 0.459 131 D N 2.910 123.339 120.400 0.048 0.000 2.144 131 D HA -0.209 4.618 4.640 0.045 -0.160 0.199 131 D C 2.362 178.712 176.300 0.083 0.000 0.984 131 D CA 3.096 57.128 54.000 0.053 0.000 0.834 131 D CB 0.021 40.843 40.800 0.037 0.000 0.955 131 D HN -0.430 7.958 8.370 0.030 0.000 0.465 132 V N -0.674 119.313 119.914 0.121 0.000 2.332 132 V HA -0.410 3.792 4.120 0.137 0.000 0.248 132 V C 2.133 178.329 176.094 0.171 0.000 1.055 132 V CA 4.304 66.709 62.300 0.175 0.000 1.038 132 V CB -0.174 31.829 31.823 0.300 0.000 0.651 132 V HN 0.185 8.441 8.190 0.109 0.000 0.450 133 V N -0.045 119.978 119.914 0.182 0.000 2.515 133 V HA -0.358 3.842 4.120 0.133 0.000 0.250 133 V C 1.256 177.402 176.094 0.086 0.000 1.058 133 V CA 3.184 65.564 62.300 0.133 0.000 1.064 133 V CB -0.162 31.730 31.823 0.114 0.000 0.675 133 V HN -0.639 7.671 8.190 0.206 0.004 0.461 134 Q N -1.922 117.922 119.800 0.073 0.000 2.472 134 Q HA -0.169 4.198 4.340 0.045 0.000 0.208 134 Q C 0.434 176.463 176.000 0.049 0.000 0.958 134 Q CA 0.734 56.568 55.803 0.051 0.000 0.932 134 Q CB 0.341 29.103 28.738 0.040 0.000 1.007 134 Q HN -0.539 7.653 8.270 0.081 0.127 0.508 135 R N 0.000 120.536 120.500 0.059 0.000 2.786 135 R HA 0.000 4.366 4.340 0.043 0.000 0.208 135 R CA 0.000 56.131 56.100 0.052 0.000 0.921 135 R CB 0.000 30.338 30.300 0.063 0.000 0.687 135 R HN 0.000 8.138 8.270 0.075 0.177 0.535