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 2z4n_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 5.390 126.598 121.223 -0.025 0.000 2.318 2 L HA 0.315 4.655 4.340 -0.000 0.000 0.263 2 L C -1.251 175.490 176.870 -0.215 0.000 1.461 2 L CA 0.280 55.073 54.840 -0.079 0.000 0.749 2 L CB 0.537 42.547 42.059 -0.082 0.000 0.917 2 L HN 0.783 9.013 8.230 0.000 0.000 0.531 3 Q N 0.473 120.160 119.800 -0.189 0.000 2.451 3 Q HA 0.870 5.210 4.340 -0.000 0.000 0.281 3 Q C -2.722 173.112 176.000 -0.278 0.000 1.099 3 Q CA -2.131 53.429 55.803 -0.404 0.000 0.806 3 Q CB 1.514 29.943 28.738 -0.515 0.000 1.419 3 Q HN 0.176 8.446 8.270 0.000 0.000 0.427 4 P HA 0.034 4.454 4.420 0.000 0.000 0.268 4 P C -0.066 177.101 177.300 -0.221 0.000 1.208 4 P CA -0.345 62.632 63.100 -0.204 0.000 0.777 4 P CB 0.708 32.216 31.700 -0.320 0.000 0.875 5 K N 1.193 121.525 120.400 -0.113 0.000 2.098 5 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 5 K C 0.902 177.461 176.600 -0.069 0.000 1.051 5 K CA 1.092 57.332 56.287 -0.078 0.000 0.957 5 K CB 0.253 32.723 32.500 -0.051 0.000 0.738 5 K HN 0.416 8.666 8.250 0.000 0.000 0.447 6 R N 0.171 120.625 120.500 -0.076 0.000 2.867 6 R HA 0.344 4.684 4.340 -0.000 0.000 0.268 6 R C -1.105 175.161 176.300 -0.056 0.000 1.014 6 R CA -0.305 55.762 56.100 -0.055 0.000 0.946 6 R CB 2.263 32.531 30.300 -0.053 0.000 1.208 6 R HN 0.070 8.340 8.270 0.000 0.000 0.477 7 T N -0.600 113.931 114.554 -0.038 0.000 3.159 7 T HA 0.153 4.503 4.350 -0.000 0.000 0.343 7 T C 0.025 174.655 174.700 -0.116 0.000 1.364 7 T CA -0.975 61.110 62.100 -0.025 0.000 1.102 7 T CB 1.836 70.758 68.868 0.090 0.000 1.263 7 T HN 0.422 8.662 8.240 0.000 0.000 0.477 8 K N 0.416 120.665 120.400 -0.252 0.000 2.209 8 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 8 K C -0.525 175.484 176.600 -0.986 0.000 1.048 8 K CA 1.250 57.132 56.287 -0.675 0.000 0.940 8 K CB -0.181 31.766 32.500 -0.921 0.000 0.729 8 K HN 0.605 8.855 8.250 0.000 0.000 0.451 9 F N -1.253 118.723 119.950 0.044 0.000 2.578 9 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 9 F C 0.991 176.836 175.800 0.074 0.000 1.094 9 F CA -1.116 56.907 58.000 0.037 0.000 0.923 9 F CB 1.556 40.560 39.000 0.007 0.000 1.230 9 F HN -0.382 7.918 8.300 0.000 0.000 0.450 10 R N 0.691 121.327 120.500 0.227 0.000 2.090 10 R HA 0.087 4.427 4.340 -0.000 0.000 0.228 10 R C -0.310 176.056 176.300 0.110 0.000 1.110 10 R CA 1.116 57.316 56.100 0.165 0.000 0.973 10 R CB 0.230 30.592 30.300 0.103 0.000 0.869 10 R HN 0.596 8.866 8.270 0.000 0.000 0.440 11 K N 0.306 120.756 120.400 0.082 0.000 2.345 11 K HA 0.298 4.618 4.320 -0.000 0.000 0.255 11 K C -0.873 175.725 176.600 -0.004 0.000 0.934 11 K CA -0.328 55.958 56.287 -0.001 0.000 0.801 11 K CB 2.651 35.132 32.500 -0.033 0.000 1.137 11 K HN -0.074 8.176 8.250 0.000 0.000 0.424 12 M N 2.266 121.862 119.600 -0.008 0.000 2.423 12 M HA 0.275 4.755 4.480 -0.000 0.000 0.335 12 M C 0.078 176.390 176.300 0.020 0.000 1.177 12 M CA -0.476 54.818 55.300 -0.010 0.000 1.038 12 M CB 1.007 33.646 32.600 0.065 0.000 1.641 12 M HN 0.698 8.988 8.290 0.000 0.000 0.455 13 H N 1.020 120.077 119.070 -0.022 0.000 2.385 13 H HA -0.069 4.487 4.556 -0.000 0.000 0.377 13 H C 0.720 176.036 175.328 -0.020 0.000 1.985 13 H CA 0.449 56.480 56.048 -0.029 0.000 1.423 13 H CB 0.680 30.425 29.762 -0.029 0.000 1.590 13 H HN 0.597 8.877 8.280 0.000 0.000 0.547 14 K N -0.036 120.431 120.400 0.112 0.000 2.020 14 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 14 K C 0.772 177.400 176.600 0.046 0.000 1.038 14 K CA 0.939 57.250 56.287 0.039 0.000 0.947 14 K CB -0.224 32.270 32.500 -0.010 0.000 0.744 14 K HN 0.833 9.083 8.250 0.000 0.000 0.442 15 G N 0.921 109.742 108.800 0.034 0.000 2.645 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 15 G C -1.103 173.813 174.900 0.026 0.000 1.322 15 G CA 0.289 45.411 45.100 0.037 0.000 0.898 15 G HN 0.664 8.954 8.290 0.000 0.000 0.573 16 R N -1.412 119.106 120.500 0.030 0.000 2.753 16 R HA 0.379 4.719 4.340 -0.000 0.000 0.272 16 R C -0.570 175.746 176.300 0.027 0.000 1.034 16 R CA -0.808 55.307 56.100 0.025 0.000 0.869 16 R CB 0.335 30.644 30.300 0.015 0.000 1.264 16 R HN 0.667 8.937 8.270 0.000 0.000 0.481 17 N N 0.041 118.756 118.700 0.025 0.000 2.408 17 N HA 0.294 5.034 4.740 -0.000 0.000 0.260 17 N C -0.187 175.334 175.510 0.018 0.000 1.242 17 N CA -0.632 52.432 53.050 0.024 0.000 0.959 17 N CB 0.569 39.070 38.487 0.023 0.000 1.201 17 N HN 0.283 8.663 8.380 0.000 0.000 0.511 18 R N 0.450 120.960 120.500 0.017 0.000 2.521 18 R HA 0.221 4.561 4.340 -0.000 0.000 0.436 18 R C 0.032 176.338 176.300 0.011 0.000 0.917 18 R CA -0.260 55.847 56.100 0.013 0.000 1.080 18 R CB -0.078 30.230 30.300 0.013 0.000 1.530 18 R HN 0.953 9.223 8.270 0.000 0.000 0.596 19 G N 1.295 110.102 108.800 0.011 0.000 2.726 19 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 19 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 19 G C -0.348 174.555 174.900 0.006 0.000 1.352 19 G CA -0.258 44.847 45.100 0.008 0.000 0.906 19 G HN 0.296 8.586 8.290 0.000 0.000 0.566 20 L N -2.432 118.792 121.223 0.003 0.000 3.386 20 L HA -0.055 4.285 4.340 -0.000 0.000 0.594 20 L C 1.636 178.506 176.870 0.000 0.000 1.013 20 L CA 1.126 55.966 54.840 -0.000 0.000 1.191 20 L CB -2.747 39.311 42.059 -0.000 0.000 1.210 20 L HN 2.255 10.485 8.230 0.000 0.000 0.684 21 A N 3.765 126.583 122.820 -0.003 0.000 2.311 21 A HA 0.411 4.731 4.320 -0.000 0.000 0.269 21 A C 1.238 178.819 177.584 -0.004 0.000 1.514 21 A CA 0.841 52.877 52.037 -0.002 0.000 0.827 21 A CB 0.257 19.252 19.000 -0.008 0.000 1.358 21 A HN 0.743 8.893 8.150 0.000 0.000 0.549 22 Q N -1.494 118.303 119.800 -0.005 0.000 2.517 22 Q HA 0.177 4.517 4.340 -0.000 0.000 0.188 22 Q C 1.233 177.223 176.000 -0.017 0.000 0.736 22 Q CA 0.835 56.633 55.803 -0.008 0.000 0.834 22 Q CB -0.909 27.828 28.738 -0.001 0.000 1.198 22 Q HN 0.815 9.085 8.270 0.000 0.000 0.596 23 G N 2.054 110.845 108.800 -0.014 0.000 2.563 23 G HA2 0.251 4.211 3.960 -0.000 0.000 0.295 23 G HA3 0.251 4.211 3.960 -0.000 0.000 0.295 23 G C 0.296 175.175 174.900 -0.035 0.000 0.874 23 G CA 0.304 45.390 45.100 -0.024 0.000 1.642 23 G HN 0.107 8.397 8.290 0.000 0.000 0.483 24 T N 1.824 116.351 114.554 -0.045 0.000 2.925 24 T HA -0.015 4.335 4.350 -0.000 0.000 0.232 24 T C 0.869 175.529 174.700 -0.067 0.000 1.055 24 T CA 0.336 62.406 62.100 -0.050 0.000 1.419 24 T CB -0.111 68.731 68.868 -0.043 0.000 1.094 24 T HN 0.473 8.713 8.240 0.000 0.000 0.423 25 D N 3.178 123.533 120.400 -0.075 0.000 2.450 25 D HA 0.164 4.804 4.640 -0.000 0.000 0.247 25 D C 0.370 176.597 176.300 -0.121 0.000 1.162 25 D CA -0.022 53.922 54.000 -0.093 0.000 0.879 25 D CB 0.768 41.513 40.800 -0.091 0.000 1.163 25 D HN 0.215 8.585 8.370 0.000 0.000 0.472 26 V N 1.853 121.690 119.914 -0.129 0.000 2.814 26 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 26 V C 0.419 176.367 176.094 -0.244 0.000 1.089 26 V CA 0.626 62.834 62.300 -0.152 0.000 1.212 26 V CB 0.912 32.653 31.823 -0.137 0.000 0.912 26 V HN 0.548 8.738 8.190 0.000 0.000 0.497 27 S N 4.907 120.386 115.700 -0.369 0.000 2.977 27 S HA 0.524 4.994 4.470 -0.000 0.000 0.250 27 S C -0.269 173.640 174.600 -1.153 0.000 1.005 27 S CA -0.071 57.738 58.200 -0.652 0.000 1.081 27 S CB -0.011 62.773 63.200 -0.693 0.000 1.018 27 S HN 0.848 9.158 8.310 0.000 0.000 0.539 28 F N -0.200 119.426 119.950 -0.541 0.000 2.801 28 F HA 0.361 4.888 4.527 -0.000 0.000 0.381 28 F C 1.323 176.468 175.800 -1.092 0.000 0.861 28 F CA -0.068 57.342 58.000 -0.983 0.000 1.039 28 F CB 0.007 37.987 39.000 -1.699 0.000 1.041 28 F HN 0.306 8.606 8.300 0.000 0.000 0.596 29 G N -0.216 108.306 108.800 -0.462 0.000 3.264 29 G HA2 0.461 4.421 3.960 -0.000 0.000 0.168 29 G HA3 0.461 4.421 3.960 -0.000 0.000 0.168 29 G C 0.305 175.104 174.900 -0.168 0.000 1.145 29 G CA 0.322 45.351 45.100 -0.119 0.000 0.855 29 G HN 0.040 8.330 8.290 0.000 0.000 0.629 30 S N -1.531 114.013 115.700 -0.260 0.000 2.817 30 S HA 0.492 4.962 4.470 -0.000 0.000 0.262 30 S C -0.116 173.944 174.600 -0.900 0.000 1.051 30 S CA -0.392 57.423 58.200 -0.642 0.000 1.185 30 S CB 0.071 62.742 63.200 -0.881 0.000 1.152 30 S HN 0.318 8.628 8.310 0.000 0.000 0.653 31 F N 0.942 120.950 119.950 0.097 0.000 3.338 31 F HA 0.846 5.373 4.527 -0.000 0.000 0.332 31 F C 0.777 176.415 175.800 -0.269 0.000 1.290 31 F CA -0.163 57.793 58.000 -0.072 0.000 1.000 31 F CB 0.309 39.431 39.000 0.204 0.000 1.576 31 F HN 0.336 8.636 8.300 0.000 0.000 0.514 32 G N 0.114 108.614 108.800 -0.500 0.000 2.357 32 G HA2 0.187 4.147 3.960 -0.000 0.000 0.643 32 G HA3 0.187 4.147 3.960 -0.000 0.000 0.643 32 G C -2.189 171.980 174.900 -1.219 0.000 1.358 32 G CA -1.217 43.306 45.100 -0.961 0.000 0.986 32 G HN 0.602 8.892 8.290 0.000 0.000 0.620 33 L N -0.030 120.651 121.223 -0.903 0.000 2.360 33 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 33 L C 0.348 177.073 176.870 -0.241 0.000 1.057 33 L CA -0.939 53.623 54.840 -0.462 0.000 0.803 33 L CB 1.891 43.854 42.059 -0.160 0.000 1.207 33 L HN 0.667 8.897 8.230 0.000 0.000 0.445 34 K N 0.399 120.713 120.400 -0.144 0.000 2.350 34 K HA 0.628 4.948 4.320 -0.000 0.000 0.241 34 K C 0.203 176.775 176.600 -0.047 0.000 0.994 34 K CA 0.045 56.278 56.287 -0.091 0.000 0.839 34 K CB 1.836 34.293 32.500 -0.071 0.000 1.244 34 K HN 0.507 8.757 8.250 0.000 0.000 0.443 35 A N 1.075 123.873 122.820 -0.037 0.000 1.824 35 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 35 A C 0.910 178.492 177.584 -0.003 0.000 1.209 35 A CA 2.491 54.517 52.037 -0.018 0.000 0.614 35 A CB -0.876 18.114 19.000 -0.017 0.000 0.852 35 A HN 0.965 9.115 8.150 0.000 0.000 0.447 36 V N -2.871 117.042 119.914 -0.002 0.000 1.160 36 V HA -0.255 3.865 4.120 -0.000 0.000 0.052 36 V C 1.016 177.115 176.094 0.009 0.000 2.172 36 V CA 1.594 63.898 62.300 0.006 0.000 3.045 36 V CB -2.132 29.700 31.823 0.015 0.000 1.429 36 V HN 1.570 9.760 8.190 0.000 0.000 1.021 37 G N -1.351 107.454 108.800 0.008 0.000 2.921 37 G HA2 0.757 4.717 3.960 -0.000 0.000 0.291 37 G HA3 0.757 4.717 3.960 -0.000 0.000 0.291 37 G C -0.916 173.989 174.900 0.009 0.000 1.370 37 G CA -0.705 44.401 45.100 0.010 0.000 0.847 37 G HN 0.267 8.557 8.290 0.000 0.000 0.532 38 R N -1.456 119.051 120.500 0.011 0.000 2.867 38 R HA 0.832 5.172 4.340 -0.000 0.000 0.227 38 R C 0.382 176.691 176.300 0.014 0.000 1.372 38 R CA 0.245 56.352 56.100 0.012 0.000 1.083 38 R CB 1.388 31.695 30.300 0.012 0.000 1.596 38 R HN 1.435 9.705 8.270 0.000 0.000 0.522 39 G N -0.044 108.766 108.800 0.016 0.000 2.318 39 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.367 39 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.367 39 G C -1.666 173.248 174.900 0.022 0.000 1.260 39 G CA -0.789 44.322 45.100 0.018 0.000 1.055 39 G HN 0.690 8.980 8.290 0.000 0.000 0.484 40 R N -1.153 119.359 120.500 0.021 0.000 2.668 40 R HA 0.738 5.078 4.340 -0.000 0.000 0.272 40 R C -1.013 175.293 176.300 0.009 0.000 1.019 40 R CA -1.121 54.995 56.100 0.026 0.000 0.894 40 R CB 1.482 31.810 30.300 0.047 0.000 1.228 40 R HN 0.536 8.806 8.270 0.000 0.000 0.460 41 L N 1.713 122.941 121.223 0.008 0.000 2.289 41 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 41 L C 0.311 177.162 176.870 -0.032 0.000 1.049 41 L CA -0.857 53.977 54.840 -0.010 0.000 0.804 41 L CB 2.008 44.063 42.059 -0.006 0.000 1.195 41 L HN 0.817 9.047 8.230 0.000 0.000 0.428 42 T N 1.821 116.327 114.554 -0.080 0.000 3.473 42 T HA 0.166 4.516 4.350 -0.000 0.000 0.247 42 T C 1.413 176.062 174.700 -0.084 0.000 1.010 42 T CA 0.560 62.561 62.100 -0.164 0.000 0.940 42 T CB -0.049 68.659 68.868 -0.267 0.000 1.068 42 T HN 0.847 9.087 8.240 0.000 0.000 0.604 43 A N 2.318 125.116 122.820 -0.037 0.000 1.280 43 A HA -0.452 3.868 4.320 -0.000 0.000 0.322 43 A C 1.837 179.412 177.584 -0.016 0.000 1.411 43 A CA 2.502 54.516 52.037 -0.037 0.000 1.093 43 A CB -1.729 17.260 19.000 -0.019 0.000 1.471 43 A HN 0.543 8.693 8.150 0.000 0.000 0.723 44 R N -0.012 120.480 120.500 -0.013 0.000 2.154 44 R HA -0.261 4.079 4.340 -0.000 0.000 0.248 44 R C 2.436 178.737 176.300 0.001 0.000 1.155 44 R CA 2.422 58.519 56.100 -0.005 0.000 0.979 44 R CB -0.354 29.938 30.300 -0.013 0.000 0.869 44 R HN 0.882 9.152 8.270 0.000 0.000 0.452 45 Q N 0.349 120.146 119.800 -0.006 0.000 1.993 45 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 45 Q C 2.355 178.395 176.000 0.065 0.000 0.984 45 Q CA 1.967 57.780 55.803 0.017 0.000 0.837 45 Q CB -0.489 28.253 28.738 0.007 0.000 0.902 45 Q HN 0.576 8.846 8.270 0.000 0.000 0.423 46 I N -0.720 119.904 120.570 0.089 0.000 2.236 46 I HA -0.278 3.892 4.170 -0.000 0.000 0.249 46 I C 2.202 178.430 176.117 0.186 0.000 1.102 46 I CA 1.644 63.065 61.300 0.202 0.000 1.365 46 I CB -0.257 37.825 38.000 0.138 0.000 1.051 46 I HN 0.143 8.353 8.210 0.000 0.000 0.420 47 E N 1.560 121.813 120.200 0.088 0.000 2.046 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 47 E C 2.384 178.998 176.600 0.024 0.000 0.982 47 E CA 1.504 57.936 56.400 0.053 0.000 0.800 47 E CB -0.187 29.529 29.700 0.026 0.000 0.756 47 E HN 0.642 9.002 8.360 0.000 0.000 0.449 48 A N 1.265 124.098 122.820 0.021 0.000 1.908 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 48 A C 2.384 179.964 177.584 -0.007 0.000 1.181 48 A CA 2.390 54.430 52.037 0.005 0.000 0.627 48 A CB -0.621 18.384 19.000 0.007 0.000 0.818 48 A HN 0.309 8.459 8.150 0.000 0.000 0.445 49 A N -0.618 122.209 122.820 0.011 0.000 1.929 49 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 49 A C 2.238 179.733 177.584 -0.148 0.000 1.176 49 A CA 1.493 53.514 52.037 -0.027 0.000 0.628 49 A CB -0.488 18.549 19.000 0.062 0.000 0.816 49 A HN 0.557 8.707 8.150 0.000 0.000 0.444 50 R N -0.057 120.360 120.500 -0.139 0.000 2.091 50 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 50 R C 2.261 178.474 176.300 -0.146 0.000 1.136 50 R CA 1.698 57.678 56.100 -0.201 0.000 0.959 50 R CB -0.286 29.988 30.300 -0.043 0.000 0.856 50 R HN 0.531 8.801 8.270 0.000 0.000 0.437 51 R N -0.105 120.344 120.500 -0.086 0.000 2.120 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 51 R C 2.326 178.573 176.300 -0.088 0.000 1.123 51 R CA 1.251 57.307 56.100 -0.073 0.000 0.975 51 R CB -0.334 29.939 30.300 -0.045 0.000 0.866 51 R HN 0.280 8.550 8.270 0.000 0.000 0.446 52 A N 1.200 123.962 122.820 -0.097 0.000 1.902 52 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 52 A C 2.170 179.672 177.584 -0.137 0.000 1.181 52 A CA 1.185 53.164 52.037 -0.097 0.000 0.623 52 A CB -0.372 18.580 19.000 -0.080 0.000 0.818 52 A HN 0.166 8.316 8.150 0.000 0.000 0.443 53 M N -0.709 118.773 119.600 -0.197 0.000 2.180 53 M HA -0.179 4.301 4.480 -0.000 0.000 0.260 53 M C 2.355 178.540 176.300 -0.192 0.000 1.071 53 M CA 2.405 57.550 55.300 -0.259 0.000 1.096 53 M CB -0.914 31.482 32.600 -0.339 0.000 1.276 53 M HN 0.474 8.764 8.290 0.000 0.000 0.426 54 T N -0.518 113.942 114.554 -0.157 0.000 2.665 54 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 54 T C 1.466 176.106 174.700 -0.099 0.000 1.035 54 T CA 1.372 63.401 62.100 -0.118 0.000 1.151 54 T CB -0.441 68.369 68.868 -0.097 0.000 0.862 54 T HN 0.149 8.389 8.240 0.000 0.000 0.438 55 R N 1.312 121.757 120.500 -0.092 0.000 4.160 55 R HA 0.390 4.730 4.340 -0.000 0.000 0.216 55 R C 0.615 176.868 176.300 -0.079 0.000 2.009 55 R CA 0.344 56.400 56.100 -0.073 0.000 1.664 55 R CB -1.056 29.207 30.300 -0.062 0.000 1.216 55 R HN 0.402 8.672 8.270 0.000 0.000 0.648 56 A N -2.008 120.756 122.820 -0.093 0.000 1.480 56 A HA 0.075 4.395 4.320 -0.000 0.000 0.207 56 A C 0.996 178.520 177.584 -0.100 0.000 1.923 56 A CA 0.171 52.150 52.037 -0.097 0.000 1.531 56 A CB 0.067 18.994 19.000 -0.122 0.000 1.476 56 A HN 0.094 8.244 8.150 0.000 0.000 0.317 57 V N 0.673 120.517 119.914 -0.117 0.000 3.141 57 V HA -0.081 4.039 4.120 -0.000 0.000 0.265 57 V C 1.610 177.660 176.094 -0.074 0.000 1.126 57 V CA 2.153 64.391 62.300 -0.104 0.000 1.141 57 V CB -0.538 31.213 31.823 -0.120 0.000 0.743 57 V HN 0.641 8.831 8.190 0.000 0.000 0.492 58 K N -0.998 119.360 120.400 -0.071 0.000 11.046 58 K HA -0.311 4.009 4.320 -0.000 0.000 0.528 58 K C 1.614 178.183 176.600 -0.051 0.000 0.384 58 K CA 2.653 58.907 56.287 -0.055 0.000 1.939 58 K CB -0.913 31.560 32.500 -0.044 0.000 0.775 58 K HN 0.442 8.692 8.250 0.000 0.000 1.232 59 R N 0.236 120.708 120.500 -0.046 0.000 3.757 59 R HA 0.102 4.442 4.340 -0.000 0.000 0.109 59 R C -0.811 175.466 176.300 -0.038 0.000 1.342 59 R CA 0.365 56.440 56.100 -0.042 0.000 1.027 59 R CB 0.147 30.428 30.300 -0.031 0.000 1.038 59 R HN 0.392 8.662 8.270 0.000 0.000 0.403 60 Q N 1.653 121.439 119.800 -0.023 0.000 3.359 60 Q HA 0.202 4.542 4.340 -0.000 0.000 0.378 60 Q C -0.271 175.727 176.000 -0.004 0.000 1.043 60 Q CA 1.060 56.858 55.803 -0.008 0.000 1.248 60 Q CB -0.262 28.478 28.738 0.004 0.000 0.987 60 Q HN 0.630 8.900 8.270 0.000 0.000 0.436 61 G N 1.548 110.349 108.800 0.001 0.000 2.634 61 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.568 61 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.568 61 G C -1.582 173.288 174.900 -0.050 0.000 1.495 61 G CA -0.813 44.297 45.100 0.017 0.000 0.903 61 G HN 0.611 8.901 8.290 0.000 0.000 0.646 62 K N 0.709 121.068 120.400 -0.069 0.000 2.159 62 K HA 0.793 5.113 4.320 -0.000 0.000 0.266 62 K C -0.234 176.092 176.600 -0.456 0.000 0.975 62 K CA -0.877 55.210 56.287 -0.333 0.000 0.865 62 K CB 0.835 33.079 32.500 -0.426 0.000 1.087 62 K HN 0.423 8.673 8.250 0.000 0.000 0.446 63 I N 2.236 122.464 120.570 -0.571 0.000 2.740 63 I HA 0.497 4.667 4.170 -0.000 0.000 0.303 63 I C -0.733 175.101 176.117 -0.471 0.000 1.044 63 I CA -0.579 60.552 61.300 -0.281 0.000 1.064 63 I CB 1.297 39.252 38.000 -0.076 0.000 1.249 63 I HN 0.484 8.694 8.210 0.000 0.000 0.433 64 W N 4.226 125.641 121.300 0.192 0.000 2.882 64 W HA 0.638 5.298 4.660 0.000 0.000 0.345 64 W C -1.029 175.624 176.519 0.224 0.000 1.125 64 W CA -0.529 56.895 57.345 0.132 0.000 1.167 64 W CB 1.961 31.462 29.460 0.069 0.000 1.431 64 W HN 0.228 8.408 8.180 0.000 0.000 0.543 65 I N 2.039 122.816 120.570 0.345 0.000 2.782 65 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 65 I C 1.172 177.361 176.117 0.120 0.000 1.247 65 I CA -0.434 60.989 61.300 0.205 0.000 1.062 65 I CB 0.920 39.062 38.000 0.237 0.000 1.421 65 I HN 0.280 8.490 8.210 0.000 0.000 0.558 66 R N 1.561 122.116 120.500 0.092 0.000 2.341 66 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 66 R C 0.641 176.973 176.300 0.054 0.000 1.082 66 R CA 0.609 56.755 56.100 0.077 0.000 1.017 66 R CB -0.099 30.248 30.300 0.078 0.000 0.860 66 R HN 0.541 8.811 8.270 0.000 0.000 0.473 67 V N -2.250 117.670 119.914 0.011 0.000 2.617 67 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 67 V C -0.541 175.649 176.094 0.159 0.000 1.048 67 V CA -0.841 61.477 62.300 0.030 0.000 0.964 67 V CB 1.315 33.086 31.823 -0.087 0.000 1.004 67 V HN -0.068 8.122 8.190 0.000 0.000 0.466 68 F N 5.020 124.964 119.950 -0.010 0.000 2.619 68 F HA 0.710 5.237 4.527 -0.000 0.000 0.308 68 F C -2.149 173.673 175.800 0.037 0.000 1.097 68 F CA -1.609 56.396 58.000 0.008 0.000 0.953 68 F CB 2.665 41.664 39.000 -0.002 0.000 1.287 68 F HN 0.506 8.806 8.300 0.000 0.000 0.446 69 P HA -0.104 4.316 4.420 0.000 0.000 0.202 69 P C 0.225 177.604 177.300 0.133 0.000 1.189 69 P CA 2.352 65.380 63.100 -0.120 0.000 0.921 69 P CB 0.106 31.682 31.700 -0.207 0.000 0.756 70 D N -1.990 118.497 120.400 0.146 0.000 3.006 70 D HA -0.222 4.418 4.640 -0.000 0.000 0.208 70 D C 0.104 176.659 176.300 0.425 0.000 1.116 70 D CA 1.686 55.854 54.000 0.280 0.000 0.998 70 D CB -1.779 39.231 40.800 0.351 0.000 1.124 70 D HN 0.352 8.722 8.370 0.000 0.000 0.413 71 K N -0.031 120.662 120.400 0.489 0.000 2.265 71 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 71 K C -2.053 174.756 176.600 0.348 0.000 0.994 71 K CA -2.188 54.338 56.287 0.398 0.000 0.860 71 K CB 1.649 34.286 32.500 0.229 0.000 1.099 71 K HN -0.218 8.032 8.250 0.000 0.000 0.448 72 P HA -0.180 4.240 4.420 0.000 0.000 0.202 72 P C -0.566 176.400 177.300 -0.558 0.000 1.121 72 P CA 0.642 63.336 63.100 -0.677 0.000 0.939 72 P CB 0.047 31.531 31.700 -0.361 0.000 0.761 73 I N -1.549 118.821 120.570 -0.334 0.000 7.815 73 I HA -0.147 4.023 4.170 -0.000 0.000 0.126 73 I C 0.844 176.641 176.117 -0.533 0.000 1.845 73 I CA 0.483 61.576 61.300 -0.344 0.000 2.040 73 I CB -2.496 35.330 38.000 -0.290 0.000 3.716 73 I HN 0.248 8.458 8.210 0.000 0.000 0.170 74 T N 2.689 117.034 114.554 -0.348 0.000 3.018 74 T HA 0.735 5.085 4.350 -0.000 0.000 0.338 74 T C 0.074 174.602 174.700 -0.287 0.000 1.208 74 T CA 0.280 62.190 62.100 -0.316 0.000 0.963 74 T CB 2.760 71.514 68.868 -0.189 0.000 1.697 74 T HN 0.753 8.993 8.240 0.000 0.000 0.560 75 E N -1.220 118.869 120.200 -0.186 0.000 2.650 75 E HA 0.229 4.579 4.350 -0.000 0.000 0.297 75 E C -1.877 174.673 176.600 -0.083 0.000 1.131 75 E CA -0.645 55.680 56.400 -0.125 0.000 0.913 75 E CB 1.238 30.860 29.700 -0.131 0.000 1.181 75 E HN 0.631 8.991 8.360 0.000 0.000 0.440 76 K N 3.479 123.847 120.400 -0.053 0.000 2.156 76 K HA 0.447 4.767 4.320 -0.000 0.000 0.271 76 K C -2.236 174.347 176.600 -0.027 0.000 0.995 76 K CA -1.789 54.475 56.287 -0.038 0.000 0.890 76 K CB 1.290 33.773 32.500 -0.029 0.000 1.073 76 K HN 0.312 8.562 8.250 0.000 0.000 0.454 77 P HA -0.133 4.287 4.420 0.000 0.000 0.273 77 P C 0.167 177.461 177.300 -0.010 0.000 1.248 77 P CA -0.250 62.841 63.100 -0.015 0.000 0.817 77 P CB 0.291 31.982 31.700 -0.013 0.000 0.995 78 L N -0.888 120.332 121.223 -0.005 0.000 2.238 78 L HA 0.187 4.527 4.340 -0.000 0.000 0.163 78 L C 0.670 177.537 176.870 -0.004 0.000 0.795 78 L CA -0.015 54.824 54.840 -0.003 0.000 1.402 78 L CB -1.766 40.293 42.059 -0.001 0.000 1.595 78 L HN 0.272 8.502 8.230 0.000 0.000 0.431 79 A N -0.124 122.695 122.820 -0.003 0.000 2.509 79 A HA 0.398 4.718 4.320 -0.000 0.000 0.282 79 A C -0.149 177.433 177.584 -0.004 0.000 1.159 79 A CA 0.812 52.847 52.037 -0.003 0.000 0.863 79 A CB -1.353 17.646 19.000 -0.002 0.000 1.029 79 A HN 0.672 8.822 8.150 0.000 0.000 0.542 80 V N 3.670 123.581 119.914 -0.006 0.000 3.087 80 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 80 V C 0.113 176.203 176.094 -0.007 0.000 1.187 80 V CA -1.076 61.220 62.300 -0.007 0.000 0.999 80 V CB 2.007 33.825 31.823 -0.009 0.000 1.049 80 V HN 1.015 9.205 8.190 0.000 0.000 0.431 81 R N 3.418 123.914 120.500 -0.007 0.000 2.734 81 R HA 0.311 4.651 4.340 -0.000 0.000 0.266 81 R C 0.197 176.491 176.300 -0.009 0.000 1.044 81 R CA 0.034 56.130 56.100 -0.007 0.000 1.128 81 R CB 0.343 30.639 30.300 -0.006 0.000 1.010 81 R HN 0.699 8.969 8.270 0.000 0.000 0.461 82 M N 1.408 121.003 119.600 -0.009 0.000 2.247 82 M HA 0.173 4.653 4.480 -0.000 0.000 0.326 82 M C 0.540 176.834 176.300 -0.011 0.000 1.134 82 M CA 0.222 55.516 55.300 -0.010 0.000 1.136 82 M CB 0.797 33.391 32.600 -0.010 0.000 1.454 82 M HN 0.840 9.130 8.290 0.000 0.000 0.467 83 G N 3.510 112.302 108.800 -0.013 0.000 2.144 83 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 83 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 83 G C 0.493 175.387 174.900 -0.011 0.000 0.780 83 G CA 0.276 45.368 45.100 -0.013 0.000 1.183 83 G HN 0.661 8.951 8.290 0.000 0.000 0.345 84 K N 0.326 120.719 120.400 -0.011 0.000 2.469 84 K HA 0.426 4.746 4.320 -0.000 0.000 0.204 84 K C 0.925 177.519 176.600 -0.009 0.000 1.047 84 K CA 0.463 56.744 56.287 -0.009 0.000 1.072 84 K CB 0.897 33.392 32.500 -0.009 0.000 0.863 84 K HN 1.766 10.016 8.250 0.000 0.000 0.530 85 G N 1.600 110.394 108.800 -0.010 0.000 2.535 85 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.662 85 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.662 85 G C -1.298 173.594 174.900 -0.014 0.000 1.417 85 G CA -1.128 43.966 45.100 -0.010 0.000 0.866 85 G HN 0.022 8.312 8.290 0.000 0.000 0.647 86 K N 0.459 120.852 120.400 -0.013 0.000 2.524 86 K HA 0.460 4.780 4.320 -0.000 0.000 0.279 86 K C 1.297 177.877 176.600 -0.033 0.000 0.993 86 K CA 1.073 57.347 56.287 -0.021 0.000 1.030 86 K CB 0.299 32.790 32.500 -0.014 0.000 0.891 86 K HN 1.202 9.452 8.250 0.000 0.000 0.488 87 G N 3.322 112.094 108.800 -0.047 0.000 2.544 87 G HA2 0.020 3.980 3.960 -0.000 0.000 0.242 87 G HA3 0.020 3.980 3.960 -0.000 0.000 0.242 87 G C -0.666 174.186 174.900 -0.079 0.000 1.247 87 G CA -0.797 44.266 45.100 -0.060 0.000 0.840 87 G HN 0.882 9.172 8.290 0.000 0.000 0.578 88 N N -0.201 118.453 118.700 -0.076 0.000 2.453 88 N HA 0.156 4.896 4.740 -0.000 0.000 0.253 88 N C 0.070 175.492 175.510 -0.147 0.000 1.252 88 N CA -0.656 52.343 53.050 -0.086 0.000 0.917 88 N CB 0.684 39.136 38.487 -0.058 0.000 1.117 88 N HN 0.245 8.625 8.380 0.000 0.000 0.442 89 V N 0.543 120.352 119.914 -0.175 0.000 2.557 89 V HA -0.033 4.087 4.120 -0.000 0.000 0.301 89 V C 1.212 177.130 176.094 -0.292 0.000 1.026 89 V CA 0.336 62.451 62.300 -0.309 0.000 1.137 89 V CB 0.128 31.744 31.823 -0.345 0.000 0.917 89 V HN 0.746 8.936 8.190 0.000 0.000 0.484 90 E N 3.342 123.298 120.200 -0.407 0.000 2.110 90 E HA 0.204 4.554 4.350 -0.000 0.000 0.194 90 E C 0.292 176.757 176.600 -0.226 0.000 0.944 90 E CA 0.738 56.967 56.400 -0.286 0.000 0.899 90 E CB 0.244 29.764 29.700 -0.299 0.000 0.907 90 E HN 0.792 9.152 8.360 0.000 0.000 0.473 91 Y N -3.430 116.723 120.300 -0.246 0.000 2.914 91 Y HA 0.698 5.248 4.550 -0.000 0.000 0.315 91 Y C -1.148 174.500 175.900 -0.419 0.000 1.345 91 Y CA -1.665 56.319 58.100 -0.192 0.000 1.121 91 Y CB 0.683 39.109 38.460 -0.057 0.000 1.363 91 Y HN -0.166 8.114 8.280 0.000 0.000 0.566 92 W N 1.172 122.703 121.300 0.384 0.000 2.587 92 W HA 0.635 5.295 4.660 -0.000 0.000 0.324 92 W C -1.156 175.479 176.519 0.193 0.000 1.008 92 W CA -0.786 56.683 57.345 0.207 0.000 1.265 92 W CB 1.927 31.418 29.460 0.051 0.000 1.328 92 W HN 0.463 8.643 8.180 0.000 0.000 0.432 93 V N 3.009 123.166 119.914 0.405 0.000 3.134 93 V HA 0.853 4.973 4.120 -0.000 0.000 0.313 93 V C -0.307 175.884 176.094 0.162 0.000 1.069 93 V CA -0.810 61.628 62.300 0.230 0.000 1.048 93 V CB 1.734 33.704 31.823 0.244 0.000 1.119 93 V HN 0.518 8.708 8.190 0.000 0.000 0.461 94 A N 4.739 127.610 122.820 0.085 0.000 2.409 94 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 94 A C -1.064 176.557 177.584 0.061 0.000 1.273 94 A CA -0.553 51.523 52.037 0.064 0.000 0.774 94 A CB 0.574 19.580 19.000 0.009 0.000 1.144 94 A HN 0.645 8.795 8.150 0.000 0.000 0.472 95 L N 3.518 124.789 121.223 0.079 0.000 2.500 95 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 95 L C 0.251 177.148 176.870 0.045 0.000 1.149 95 L CA 0.737 55.615 54.840 0.063 0.000 0.897 95 L CB -0.258 41.844 42.059 0.071 0.000 1.178 95 L HN 0.643 8.873 8.230 0.000 0.000 0.473 96 I N 2.098 122.686 120.570 0.030 0.000 2.785 96 I HA 0.734 4.904 4.170 -0.000 0.000 0.302 96 I C -0.936 175.189 176.117 0.014 0.000 1.069 96 I CA -0.677 60.632 61.300 0.016 0.000 1.045 96 I CB 2.151 40.151 38.000 0.000 0.000 1.236 96 I HN 0.594 8.804 8.210 0.000 0.000 0.429 97 Q N 2.551 122.356 119.800 0.008 0.000 2.495 97 Q HA 0.603 4.943 4.340 -0.000 0.000 0.287 97 Q C -3.038 172.962 176.000 0.000 0.000 1.078 97 Q CA -2.333 53.474 55.803 0.007 0.000 0.793 97 Q CB 1.037 29.781 28.738 0.010 0.000 1.459 97 Q HN 0.391 8.661 8.270 0.000 0.000 0.422 98 P HA 0.051 4.471 4.420 0.000 0.000 0.255 98 P C 0.381 177.677 177.300 -0.007 0.000 1.161 98 P CA 2.365 65.464 63.100 -0.002 0.000 0.768 98 P CB -0.281 31.420 31.700 0.002 0.000 0.746 99 G N 1.494 110.286 108.800 -0.014 0.000 2.145 99 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.176 99 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.176 99 G C 0.010 174.894 174.900 -0.027 0.000 1.013 99 G CA -0.563 44.525 45.100 -0.020 0.000 0.689 99 G HN 0.432 8.722 8.290 0.000 0.000 0.506 100 K N 0.521 120.902 120.400 -0.031 0.000 2.143 100 K HA 0.549 4.869 4.320 -0.000 0.000 0.272 100 K C 0.392 176.955 176.600 -0.062 0.000 1.001 100 K CA -0.704 55.560 56.287 -0.038 0.000 0.915 100 K CB 1.754 34.234 32.500 -0.033 0.000 1.047 100 K HN 0.471 8.721 8.250 0.000 0.000 0.458 101 V N 7.146 127.023 119.914 -0.061 0.000 2.313 101 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 101 V C 1.261 177.282 176.094 -0.122 0.000 1.112 101 V CA -0.194 62.060 62.300 -0.078 0.000 0.984 101 V CB -0.421 31.378 31.823 -0.039 0.000 1.157 101 V HN 0.594 8.784 8.190 0.000 0.000 0.493 102 L N 6.215 127.324 121.223 -0.190 0.000 1.961 102 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 102 L C 0.628 177.127 176.870 -0.619 0.000 1.072 102 L CA 1.953 56.548 54.840 -0.408 0.000 0.749 102 L CB -1.074 40.797 42.059 -0.314 0.000 0.889 102 L HN 0.592 8.822 8.230 0.000 0.000 0.432 103 Y N -1.944 118.368 120.300 0.021 0.000 2.698 103 Y HA 0.522 5.072 4.550 -0.000 0.000 0.332 103 Y C -0.245 175.750 175.900 0.159 0.000 1.119 103 Y CA -1.030 57.174 58.100 0.172 0.000 1.109 103 Y CB 1.539 40.242 38.460 0.405 0.000 1.308 103 Y HN -0.059 8.221 8.280 0.000 0.000 0.499 104 E N 1.416 121.985 120.200 0.615 0.000 2.313 104 E HA 0.378 4.728 4.350 -0.000 0.000 0.280 104 E C -1.482 175.621 176.600 0.838 0.000 0.898 104 E CA -0.386 56.375 56.400 0.602 0.000 0.803 104 E CB 1.858 31.857 29.700 0.499 0.000 1.286 104 E HN 0.482 8.842 8.360 0.000 0.000 0.401 105 M N 2.065 122.155 119.600 0.816 0.000 2.644 105 M HA 0.330 4.810 4.480 -0.000 0.000 0.316 105 M C -0.333 176.411 176.300 0.741 0.000 1.200 105 M CA 0.085 55.819 55.300 0.723 0.000 0.944 105 M CB 1.526 34.489 32.600 0.606 0.000 1.691 105 M HN 0.661 8.951 8.290 0.000 0.000 0.471 106 D N -0.039 120.729 120.400 0.614 0.000 2.574 106 D HA 0.112 4.752 4.640 -0.000 0.000 0.166 106 D C 0.834 177.377 176.300 0.405 0.000 1.445 106 D CA 0.276 54.552 54.000 0.461 0.000 1.453 106 D CB -0.015 41.040 40.800 0.426 0.000 1.814 106 D HN 0.713 9.083 8.370 0.000 0.000 0.327 107 G N 1.363 110.339 108.800 0.292 0.000 3.180 107 G HA2 0.435 4.395 3.960 -0.000 0.000 0.246 107 G HA3 0.435 4.395 3.960 -0.000 0.000 0.246 107 G C -0.305 174.695 174.900 0.166 0.000 0.939 107 G CA 0.393 45.609 45.100 0.195 0.000 1.920 107 G HN 0.214 8.504 8.290 0.000 0.000 0.612 108 V N -0.169 119.885 119.914 0.233 0.000 3.177 108 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 108 V C -2.375 173.805 176.094 0.143 0.000 1.465 108 V CA -1.426 60.954 62.300 0.133 0.000 1.020 108 V CB 2.837 34.689 31.823 0.048 0.000 1.152 108 V HN 0.180 8.370 8.190 0.000 0.000 0.448 109 P HA 0.064 4.484 4.420 0.000 0.000 0.269 109 P C 0.666 177.867 177.300 -0.164 0.000 1.211 109 P CA 0.236 63.347 63.100 0.019 0.000 0.781 109 P CB 0.403 32.092 31.700 -0.018 0.000 0.877 110 E N 1.226 121.370 120.200 -0.093 0.000 2.150 110 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 110 E C 1.004 177.392 176.600 -0.352 0.000 0.985 110 E CA 1.292 57.510 56.400 -0.304 0.000 0.814 110 E CB -0.330 29.462 29.700 0.153 0.000 0.752 110 E HN 0.315 8.675 8.360 0.000 0.000 0.466 111 E N 0.956 121.033 120.200 -0.205 0.000 2.072 111 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 111 E C 1.934 178.412 176.600 -0.204 0.000 0.985 111 E CA 0.383 56.665 56.400 -0.196 0.000 0.801 111 E CB -0.228 29.404 29.700 -0.114 0.000 0.750 111 E HN 0.188 8.548 8.360 0.000 0.000 0.452 112 L N 0.389 121.502 121.223 -0.184 0.000 1.976 112 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 112 L C 2.086 178.839 176.870 -0.195 0.000 1.071 112 L CA 2.286 57.029 54.840 -0.161 0.000 0.746 112 L CB -1.319 40.663 42.059 -0.128 0.000 0.890 112 L HN 0.192 8.422 8.230 0.000 0.000 0.432 113 A N -0.065 122.593 122.820 -0.270 0.000 1.978 113 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 113 A C 2.416 180.089 177.584 0.149 0.000 1.170 113 A CA 1.935 53.864 52.037 -0.179 0.000 0.636 113 A CB -0.632 18.157 19.000 -0.353 0.000 0.810 113 A HN 0.572 8.722 8.150 0.000 0.000 0.448 114 R N -0.350 120.044 120.500 -0.177 0.000 2.062 114 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 114 R C 0.934 177.180 176.300 -0.089 0.000 1.136 114 R CA 1.540 57.388 56.100 -0.420 0.000 0.948 114 R CB -0.099 29.810 30.300 -0.653 0.000 0.845 114 R HN 0.265 8.535 8.270 0.000 0.000 0.430 115 E N -0.245 119.888 120.200 -0.111 0.000 2.325 115 E HA 0.155 4.505 4.350 -0.000 0.000 0.295 115 E C -0.771 175.787 176.600 -0.070 0.000 1.461 115 E CA 0.156 56.517 56.400 -0.065 0.000 1.698 115 E CB 0.879 30.533 29.700 -0.077 0.000 1.496 115 E HN 0.503 8.863 8.360 0.000 0.000 0.474 116 A N 0.636 123.421 122.820 -0.058 0.000 1.621 116 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 116 A C 1.066 178.570 177.584 -0.133 0.000 1.760 116 A CA -0.173 51.763 52.037 -0.169 0.000 1.251 116 A CB -0.448 18.349 19.000 -0.339 0.000 1.168 116 A HN 0.220 8.370 8.150 0.000 0.000 0.463 117 F N 1.786 121.791 119.950 0.093 0.000 2.365 117 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 117 F C 2.093 177.949 175.800 0.095 0.000 1.090 117 F CA 1.600 59.663 58.000 0.105 0.000 1.408 117 F CB -0.019 39.108 39.000 0.211 0.000 1.060 117 F HN 0.312 8.612 8.300 0.000 0.000 0.534 118 K N 0.722 121.261 120.400 0.233 0.000 2.057 118 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 118 K C 1.876 178.527 176.600 0.085 0.000 1.050 118 K CA 1.124 57.497 56.287 0.144 0.000 0.935 118 K CB -0.279 32.272 32.500 0.085 0.000 0.715 118 K HN 0.276 8.526 8.250 0.000 0.000 0.439 119 L N 0.297 121.544 121.223 0.040 0.000 2.551 119 L HA -0.027 4.313 4.340 -0.000 0.000 0.228 119 L C 2.088 178.964 176.870 0.011 0.000 1.153 119 L CA 0.397 55.242 54.840 0.007 0.000 0.851 119 L CB -0.108 41.933 42.059 -0.030 0.000 0.959 119 L HN 0.322 8.552 8.230 0.000 0.000 0.451 120 A N -0.233 122.614 122.820 0.046 0.000 1.884 120 A HA 0.123 4.443 4.320 -0.000 0.000 0.212 120 A C 2.416 180.066 177.584 0.109 0.000 1.265 120 A CA 0.794 52.862 52.037 0.052 0.000 0.626 120 A CB -0.721 18.323 19.000 0.074 0.000 0.943 120 A HN 0.251 8.401 8.150 0.000 0.000 0.466 121 A N 0.156 123.075 122.820 0.165 0.000 2.139 121 A HA 0.097 4.417 4.320 -0.000 0.000 0.221 121 A C 2.323 179.963 177.584 0.095 0.000 1.159 121 A CA 2.074 54.199 52.037 0.146 0.000 0.662 121 A CB -0.986 18.105 19.000 0.152 0.000 0.796 121 A HN 1.132 9.282 8.150 0.000 0.000 0.463 122 A N 0.664 123.530 122.820 0.076 0.000 1.884 122 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 122 A C 1.383 178.992 177.584 0.042 0.000 1.197 122 A CA 1.661 53.728 52.037 0.049 0.000 0.637 122 A CB -0.389 18.631 19.000 0.034 0.000 0.827 122 A HN 0.520 8.670 8.150 0.000 0.000 0.450 123 K N 0.196 120.621 120.400 0.043 0.000 2.180 123 K HA 0.637 4.957 4.320 -0.000 0.000 0.250 123 K C -1.237 175.393 176.600 0.051 0.000 1.135 123 K CA 0.222 56.530 56.287 0.036 0.000 1.037 123 K CB 0.185 32.700 32.500 0.025 0.000 1.624 123 K HN 0.400 8.650 8.250 0.000 0.000 0.382 124 L N 2.159 123.410 121.223 0.047 0.000 2.591 124 L HA 0.200 4.540 4.340 -0.000 0.000 0.257 124 L C -2.003 174.888 176.870 0.034 0.000 0.935 124 L CA -1.544 53.327 54.840 0.051 0.000 0.873 124 L CB 2.815 44.922 42.059 0.081 0.000 1.397 124 L HN 0.129 8.359 8.230 0.000 0.000 0.414 125 P HA 0.040 4.460 4.420 0.000 0.000 0.215 125 P C 0.082 177.394 177.300 0.020 0.000 1.157 125 P CA 0.839 63.948 63.100 0.015 0.000 0.859 125 P CB 0.243 31.945 31.700 0.005 0.000 0.786 126 I N -0.964 119.621 120.570 0.025 0.000 3.156 126 I HA 0.110 4.280 4.170 -0.000 0.000 0.306 126 I C 0.522 176.659 176.117 0.033 0.000 1.048 126 I CA -0.367 60.948 61.300 0.025 0.000 1.207 126 I CB 0.106 38.118 38.000 0.021 0.000 1.456 126 I HN -0.294 7.916 8.210 0.000 0.000 0.616 127 K N 1.478 121.896 120.400 0.031 0.000 2.389 127 K HA 0.452 4.772 4.320 -0.000 0.000 0.261 127 K C -0.420 176.203 176.600 0.038 0.000 1.014 127 K CA -0.637 55.672 56.287 0.037 0.000 0.920 127 K CB 0.971 33.490 32.500 0.032 0.000 1.149 127 K HN 0.768 9.018 8.250 0.000 0.000 0.444 128 T N -1.114 113.471 114.554 0.051 0.000 2.897 128 T HA 0.467 4.817 4.350 -0.000 0.000 0.278 128 T C 0.223 174.958 174.700 0.058 0.000 0.981 128 T CA -0.604 61.523 62.100 0.045 0.000 0.973 128 T CB 1.786 70.686 68.868 0.054 0.000 1.092 128 T HN 0.376 8.616 8.240 0.000 0.000 0.543 129 T N -0.750 113.830 114.554 0.044 0.000 2.812 129 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 129 T C -1.868 172.882 174.700 0.083 0.000 1.159 129 T CA -0.799 61.351 62.100 0.083 0.000 1.008 129 T CB 1.193 70.101 68.868 0.067 0.000 1.289 129 T HN 0.550 8.790 8.240 0.000 0.000 0.514 130 F N 2.107 122.065 119.950 0.014 0.000 2.385 130 F HA 0.718 5.245 4.527 -0.000 0.000 0.336 130 F C -0.517 175.299 175.800 0.026 0.000 1.100 130 F CA 0.079 58.090 58.000 0.019 0.000 1.116 130 F CB 1.047 40.093 39.000 0.076 0.000 1.166 130 F HN 0.323 8.623 8.300 0.000 0.000 0.511 131 V N 2.361 122.117 119.914 -0.263 0.000 3.114 131 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 131 V C -0.433 175.631 176.094 -0.050 0.000 1.168 131 V CA -0.856 61.403 62.300 -0.067 0.000 1.015 131 V CB 2.168 33.919 31.823 -0.120 0.000 1.050 131 V HN 0.852 9.042 8.190 0.000 0.000 0.433 132 T N -1.477 113.110 114.554 0.056 0.000 2.950 132 T HA 0.446 4.796 4.350 -0.000 0.000 0.288 132 T C 0.754 175.416 174.700 -0.065 0.000 1.035 132 T CA -0.495 61.633 62.100 0.047 0.000 1.028 132 T CB 2.079 71.017 68.868 0.117 0.000 1.109 132 T HN 0.687 8.927 8.240 0.000 0.000 0.514 133 K N 0.925 121.244 120.400 -0.135 0.000 2.020 133 K HA -0.084 4.236 4.320 -0.000 0.000 0.212 133 K C -0.152 176.386 176.600 -0.102 0.000 1.050 133 K CA 1.702 57.900 56.287 -0.147 0.000 0.929 133 K CB -0.909 31.479 32.500 -0.186 0.000 0.714 133 K HN 0.940 9.190 8.250 0.000 0.000 0.443 134 T N -0.474 114.036 114.554 -0.074 0.000 0.542 134 T HA -0.117 4.233 4.350 -0.000 0.000 0.774 134 T C 0.751 175.413 174.700 -0.064 0.000 0.992 134 T CA 0.241 62.310 62.100 -0.051 0.000 4.076 134 T CB -0.358 68.487 68.868 -0.037 0.000 2.303 134 T HN 0.067 8.307 8.240 0.000 0.000 0.398 135 V N 2.496 122.380 119.914 -0.051 0.000 2.469 135 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 135 V C 1.194 177.254 176.094 -0.058 0.000 1.064 135 V CA 2.228 64.496 62.300 -0.054 0.000 1.066 135 V CB -0.579 31.221 31.823 -0.039 0.000 0.667 135 V HN 0.773 8.963 8.190 0.000 0.000 0.461 136 M N 0.000 119.570 119.600 -0.050 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 136 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 136 M HN 0.000 8.290 8.290 0.000 0.000 0.411