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 2kgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQ 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 4.517 4.480 0.061 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 I N 0.490 121.118 120.570 0.097 0.000 2.418 2 I HA 0.238 4.470 4.170 0.102 0.000 0.287 2 I C -2.131 174.056 176.117 0.117 0.000 1.008 2 I CA -0.462 60.901 61.300 0.105 0.000 1.104 2 I CB 2.063 40.124 38.000 0.101 0.000 1.264 2 I HN -0.187 8.081 8.210 0.097 0.000 0.438 3 V N 7.210 127.204 119.914 0.133 0.000 2.328 3 V HA 0.296 4.495 4.120 0.131 0.000 0.278 3 V C -0.899 175.262 176.094 0.111 0.000 1.021 3 V CA -1.152 61.238 62.300 0.150 0.000 0.838 3 V CB 0.623 32.589 31.823 0.239 0.000 0.999 3 V HN 0.566 8.839 8.190 0.138 0.000 0.447 4 S N 6.191 121.867 115.700 -0.039 0.000 2.525 4 S HA 0.984 5.680 4.470 0.014 -0.217 0.290 4 S C -1.162 173.349 174.600 -0.149 0.000 1.152 4 S CA -2.140 55.958 58.200 -0.169 0.000 1.072 4 S CB 2.913 65.707 63.200 -0.678 0.000 1.027 4 S HN 0.657 8.924 8.310 -0.073 0.000 0.500 5 F N 5.012 124.872 119.950 -0.151 0.000 2.539 5 F HA 0.759 5.369 4.527 -0.228 -0.220 0.318 5 F C -2.472 173.185 175.800 -0.239 0.000 1.135 5 F CA -1.430 56.460 58.000 -0.184 0.000 0.915 5 F CB 4.759 43.716 39.000 -0.072 0.000 1.176 5 F HN 0.122 8.516 8.300 0.157 0.000 0.440 6 M N 7.561 126.909 119.600 -0.421 0.000 2.167 6 M HA 0.348 4.779 4.480 -0.082 0.000 0.333 6 M C -2.696 173.212 176.300 -0.653 0.000 1.030 6 M CA -0.632 54.393 55.300 -0.458 0.000 0.963 6 M CB 3.024 35.272 32.600 -0.588 0.000 1.589 6 M HN 0.255 7.923 8.290 -1.036 0.000 0.431 7 V N 5.782 125.600 119.914 -0.159 0.000 2.888 7 V HA 0.391 4.681 4.120 0.283 0.000 0.309 7 V C -2.897 173.195 176.094 -0.004 0.000 1.114 7 V CA -2.612 59.700 62.300 0.021 0.000 0.940 7 V CB 4.767 36.529 31.823 -0.102 0.000 1.021 7 V HN 0.049 8.167 8.190 -0.120 0.000 0.426 8 A N 7.386 130.275 122.820 0.114 0.000 2.274 8 A HA 0.178 4.587 4.320 0.031 -0.071 0.297 8 A C -1.519 176.047 177.584 -0.031 0.000 1.191 8 A CA -0.796 51.276 52.037 0.059 0.000 0.889 8 A CB 1.089 20.172 19.000 0.138 0.000 1.294 8 A HN 0.057 8.350 8.150 0.239 0.000 0.506 9 M N 0.007 119.598 119.600 -0.016 0.000 2.213 9 M HA 0.223 4.901 4.480 -0.046 -0.225 0.243 9 M C -2.463 173.842 176.300 0.008 0.000 0.979 9 M CA -1.308 53.967 55.300 -0.043 0.000 1.037 9 M CB 2.437 34.962 32.600 -0.124 0.000 2.200 9 M HN 0.074 8.381 8.290 0.029 0.000 0.465 10 D N 6.715 127.124 120.400 0.016 0.000 2.351 10 D HA 0.093 4.747 4.640 0.023 0.000 0.251 10 D C 1.162 177.470 176.300 0.012 0.000 1.137 10 D CA 0.930 54.939 54.000 0.015 0.000 0.879 10 D CB 1.511 42.312 40.800 0.003 0.000 1.181 10 D HN -0.586 7.649 8.370 0.015 0.144 0.448 11 E N 4.407 124.609 120.200 0.004 0.000 2.160 11 E HA -0.358 3.991 4.350 -0.001 0.000 0.195 11 E C 0.076 176.669 176.600 -0.012 0.000 0.991 11 E CA 2.700 59.090 56.400 -0.016 0.000 0.810 11 E CB -0.119 29.526 29.700 -0.091 0.000 0.742 11 E HN -0.129 8.237 8.360 0.011 0.000 0.466 12 N N -3.108 115.590 118.700 -0.004 0.000 2.220 12 N HA 0.162 4.909 4.740 0.011 0.000 0.195 12 N C -0.680 174.854 175.510 0.040 0.000 1.123 12 N CA 0.730 53.785 53.050 0.008 0.000 0.874 12 N CB 0.413 38.905 38.487 0.008 0.000 0.995 12 N HN 0.179 8.526 8.380 -0.013 0.026 0.498 13 R N -3.410 117.123 120.500 0.056 0.000 2.926 13 R HA 0.389 4.864 4.340 0.224 0.000 0.106 13 R C -2.048 174.313 176.300 0.102 0.000 0.788 13 R CA -0.465 55.707 56.100 0.119 0.000 0.536 13 R CB 2.563 32.906 30.300 0.071 0.000 0.665 13 R HN -0.800 7.301 8.270 0.029 0.186 0.348 14 V N -4.119 115.844 119.914 0.082 0.000 3.163 14 V HA 0.326 4.468 4.120 0.037 0.000 0.217 14 V C -0.948 175.165 176.094 0.031 0.000 1.540 14 V CA 0.896 63.230 62.300 0.056 0.000 1.205 14 V CB 3.021 34.900 31.823 0.093 0.000 1.110 14 V HN -0.187 8.050 8.190 0.078 0.000 0.482 15 I N -8.355 112.240 120.570 0.043 0.000 4.578 15 I HA 0.329 4.529 4.170 0.051 0.000 0.296 15 I C -1.093 175.042 176.117 0.031 0.000 1.136 15 I CA 0.507 61.834 61.300 0.045 0.000 1.344 15 I CB 1.139 39.176 38.000 0.062 0.000 1.712 15 I HN -0.683 7.560 8.210 0.055 0.000 0.460 16 G N 1.163 109.981 108.800 0.031 0.000 2.770 16 G HA2 0.047 4.129 3.960 -0.005 0.000 0.307 16 G HA3 0.047 4.019 3.960 0.021 0.000 0.307 16 G C -0.215 174.689 174.900 0.006 0.000 0.863 16 G CA -0.392 44.716 45.100 0.014 0.000 1.595 16 G HN -0.454 7.864 8.290 0.045 0.000 0.496 17 K N 4.482 124.871 120.400 -0.018 0.000 2.167 17 K HA -0.170 4.128 4.320 -0.036 0.000 0.203 17 K C -0.549 176.024 176.600 -0.044 0.000 1.052 17 K CA 1.902 58.163 56.287 -0.045 0.000 0.956 17 K CB 0.448 32.895 32.500 -0.088 0.000 0.735 17 K HN -0.185 8.052 8.250 -0.021 0.000 0.451 18 D N -1.974 118.402 120.400 -0.040 0.000 3.117 18 D HA 0.150 4.774 4.640 -0.027 0.000 0.241 18 D C -1.201 175.074 176.300 -0.041 0.000 1.385 18 D CA 0.176 54.156 54.000 -0.034 0.000 0.855 18 D CB -1.045 39.737 40.800 -0.029 0.000 1.498 18 D HN -0.639 7.705 8.370 -0.042 0.000 0.584 19 N N -1.604 117.075 118.700 -0.036 0.000 2.951 19 N HA -0.508 4.211 4.740 -0.034 0.000 0.218 19 N C -2.147 173.324 175.510 -0.064 0.000 0.858 19 N CA 2.396 55.419 53.050 -0.044 0.000 1.050 19 N CB -0.280 38.178 38.487 -0.049 0.000 1.012 19 N HN 0.592 8.957 8.380 -0.025 0.000 0.611 20 N N -6.565 112.092 118.700 -0.071 0.000 3.039 20 N HA 0.223 4.903 4.740 -0.100 0.000 0.257 20 N C -2.232 173.232 175.510 -0.076 0.000 1.497 20 N CA -1.338 51.653 53.050 -0.098 0.000 0.861 20 N CB 2.878 41.278 38.487 -0.146 0.000 1.479 20 N HN -0.627 7.642 8.380 -0.060 0.074 0.547 21 L N -5.443 115.729 121.223 -0.085 0.000 2.344 21 L HA 0.827 5.310 4.340 -0.009 -0.148 0.272 21 L C -0.099 176.774 176.870 0.005 0.000 1.035 21 L CA -3.030 51.797 54.840 -0.022 0.000 0.807 21 L CB -1.647 40.421 42.059 0.014 0.000 1.237 21 L HN 0.142 8.294 8.230 -0.128 0.000 0.442 22 P HA -0.096 4.379 4.420 0.092 0.000 0.293 22 P C -1.397 176.108 177.300 0.342 0.000 1.285 22 P CA 0.495 63.679 63.100 0.140 0.000 0.775 22 P CB 0.905 32.683 31.700 0.130 0.000 1.351 23 W N -2.394 118.941 121.300 0.059 0.000 3.645 23 W HA 0.217 4.892 4.660 0.025 0.000 0.285 23 W C -2.347 174.195 176.519 0.039 0.000 1.266 23 W CA -0.477 56.893 57.345 0.043 0.000 1.212 23 W CB 2.737 32.224 29.460 0.046 0.000 1.306 23 W HN 0.066 8.456 8.180 0.350 0.000 0.552 24 R N -0.584 119.856 120.500 -0.101 0.000 2.774 24 R HA 0.197 4.762 4.340 0.023 -0.211 0.272 24 R C -1.253 174.892 176.300 -0.258 0.000 1.000 24 R CA -1.201 54.785 56.100 -0.189 0.000 0.906 24 R CB 2.870 32.779 30.300 -0.651 0.000 1.227 24 R HN 0.071 8.151 8.270 -0.317 0.000 0.468 25 L N -1.137 120.016 121.223 -0.116 0.000 3.943 25 L HA -0.268 4.053 4.340 -0.032 0.000 0.529 25 L C -1.073 175.665 176.870 -0.220 0.000 1.173 25 L CA 0.318 55.091 54.840 -0.112 0.000 0.737 25 L CB -1.969 40.019 42.059 -0.120 0.000 1.321 25 L HN 0.765 9.001 8.230 0.010 0.000 0.794 26 P HA -0.199 3.813 4.420 -0.680 0.000 0.223 26 P C 1.250 178.407 177.300 -0.238 0.000 1.144 26 P CA 1.710 64.612 63.100 -0.330 0.000 0.783 26 P CB 0.033 31.673 31.700 -0.099 0.000 0.771 27 S N -1.518 114.104 115.700 -0.129 0.000 2.377 27 S HA -0.162 4.201 4.470 -0.179 0.000 0.223 27 S C 1.811 176.385 174.600 -0.043 0.000 1.030 27 S CA 3.752 61.897 58.200 -0.092 0.000 0.970 27 S CB -0.544 62.689 63.200 0.055 0.000 0.830 27 S HN -0.006 8.184 8.310 -0.091 0.065 0.473 28 E N 2.708 122.913 120.200 0.009 0.000 2.118 28 E HA -0.265 4.242 4.350 0.261 0.000 0.195 28 E C 1.798 178.358 176.600 -0.067 0.000 0.992 28 E CA 2.705 59.132 56.400 0.044 0.000 0.804 28 E CB -0.350 29.306 29.700 -0.073 0.000 0.741 28 E HN -0.547 7.700 8.360 -0.043 0.087 0.458 29 L N -3.692 117.407 121.223 -0.208 0.000 2.127 29 L HA -0.312 3.914 4.340 -0.190 0.000 0.211 29 L C 1.961 178.732 176.870 -0.165 0.000 1.089 29 L CA 3.590 58.288 54.840 -0.238 0.000 0.757 29 L CB -0.898 40.888 42.059 -0.456 0.000 0.899 29 L HN -0.472 7.586 8.230 -0.268 0.012 0.434 30 Q N -1.242 118.433 119.800 -0.208 0.000 2.062 30 Q HA -0.260 3.985 4.340 -0.159 0.000 0.196 30 Q C 2.593 178.457 176.000 -0.228 0.000 0.967 30 Q CA 2.931 58.589 55.803 -0.241 0.000 0.832 30 Q CB -0.201 28.318 28.738 -0.364 0.000 0.899 30 Q HN -0.534 7.456 8.270 -0.237 0.138 0.442 31 Y N 0.183 120.428 120.300 -0.091 0.000 2.097 31 Y HA -0.384 4.123 4.550 -0.072 0.000 0.282 31 Y C 2.664 178.501 175.900 -0.106 0.000 1.152 31 Y CA 4.005 62.053 58.100 -0.087 0.000 1.136 31 Y CB -0.531 37.876 38.460 -0.088 0.000 0.975 31 Y HN -0.256 7.860 8.280 -0.274 0.000 0.498 32 V N -0.925 119.010 119.914 0.034 0.000 2.295 32 V HA -0.508 3.566 4.120 -0.076 0.000 0.246 32 V C 1.364 177.371 176.094 -0.144 0.000 1.049 32 V CA 4.349 66.603 62.300 -0.078 0.000 1.024 32 V CB 0.054 31.810 31.823 -0.111 0.000 0.648 32 V HN 0.213 8.432 8.190 0.048 0.000 0.447 33 K N -0.715 119.619 120.400 -0.111 0.000 2.097 33 K HA -0.286 3.962 4.320 -0.120 0.000 0.206 33 K C 2.539 179.096 176.600 -0.072 0.000 1.049 33 K CA 2.973 59.207 56.287 -0.087 0.000 0.933 33 K CB -0.376 32.106 32.500 -0.029 0.000 0.717 33 K HN -0.556 7.640 8.250 -0.091 0.000 0.442 34 K N -1.952 118.410 120.400 -0.063 0.000 2.103 34 K HA -0.130 4.170 4.320 -0.034 0.000 0.204 34 K C 2.059 178.635 176.600 -0.040 0.000 1.052 34 K CA 2.429 58.691 56.287 -0.041 0.000 0.945 34 K CB -0.123 32.356 32.500 -0.035 0.000 0.722 34 K HN -0.048 7.959 8.250 -0.066 0.203 0.443 35 T N -3.015 111.506 114.554 -0.054 0.000 3.014 35 T HA -0.061 4.267 4.350 -0.038 0.000 0.263 35 T C 1.050 175.678 174.700 -0.120 0.000 1.078 35 T CA 2.181 64.243 62.100 -0.063 0.000 1.135 35 T CB 0.417 69.255 68.868 -0.050 0.000 0.895 35 T HN -0.114 8.005 8.240 -0.053 0.089 0.480 36 T N -2.887 111.535 114.554 -0.219 0.000 3.037 36 T HA 0.017 4.190 4.350 -0.295 0.000 0.251 36 T C 0.456 175.034 174.700 -0.203 0.000 1.079 36 T CA -0.026 61.837 62.100 -0.394 0.000 1.067 36 T CB 0.998 69.311 68.868 -0.926 0.000 0.948 36 T HN -0.020 7.990 8.240 -0.213 0.103 0.496 37 M N 3.525 123.083 119.600 -0.070 0.000 2.408 37 M HA -0.663 3.875 4.480 0.134 0.022 0.444 37 M C 0.341 176.693 176.300 0.088 0.000 1.600 37 M CA 2.329 57.664 55.300 0.058 0.000 0.884 37 M CB -0.879 31.730 32.600 0.015 0.000 2.081 37 M HN -0.203 7.802 8.290 -0.102 0.225 0.510 38 G N 3.773 112.671 108.800 0.163 0.000 2.367 38 G HA2 -0.149 3.837 3.960 0.043 0.000 0.181 38 G HA3 -0.149 3.849 3.960 0.063 0.000 0.181 38 G C -0.378 174.583 174.900 0.102 0.000 1.000 38 G CA -0.306 44.847 45.100 0.088 0.000 0.693 38 G HN 0.201 8.637 8.290 0.244 0.000 0.480 39 H N 2.391 121.414 119.070 -0.078 0.000 2.629 39 H HA 0.379 4.917 4.556 -0.030 0.000 0.357 39 H C -2.413 172.885 175.328 -0.050 0.000 1.121 39 H CA -2.622 53.380 56.048 -0.076 0.000 1.406 39 H CB -0.105 29.543 29.762 -0.190 0.000 1.456 39 H HN -0.239 8.440 8.280 0.665 0.000 0.579 40 P HA -0.032 4.286 4.420 -0.169 0.000 0.276 40 P C -1.866 175.316 177.300 -0.196 0.000 1.235 40 P CA -0.075 62.937 63.100 -0.147 0.000 0.772 40 P CB 0.927 32.619 31.700 -0.013 0.000 0.871 41 L N 4.029 125.128 121.223 -0.207 0.000 2.376 41 L HA 0.420 4.894 4.340 -0.035 -0.155 0.275 41 L C -1.679 175.151 176.870 -0.068 0.000 0.987 41 L CA -1.155 53.611 54.840 -0.123 0.000 0.828 41 L CB 3.778 45.737 42.059 -0.168 0.000 1.249 41 L HN -0.231 7.882 8.230 -0.195 0.000 0.409 42 I N 5.434 125.976 120.570 -0.046 0.000 2.354 42 I HA 0.628 4.966 4.170 -0.068 -0.209 0.292 42 I C -1.235 174.853 176.117 -0.048 0.000 0.989 42 I CA -0.969 60.289 61.300 -0.071 0.000 1.188 42 I CB 1.747 39.680 38.000 -0.111 0.000 1.342 42 I HN 0.037 8.227 8.210 -0.033 0.000 0.457 43 M N 5.887 125.463 119.600 -0.040 0.000 2.631 43 M HA 0.565 5.156 4.480 0.029 -0.093 0.288 43 M C -1.447 174.852 176.300 -0.002 0.000 1.260 43 M CA -1.279 54.017 55.300 -0.007 0.000 0.842 43 M CB 5.540 38.134 32.600 -0.011 0.000 1.743 43 M HN 0.812 9.061 8.290 -0.067 0.000 0.461 44 G N -1.720 107.097 108.800 0.029 0.000 2.415 44 G HA2 0.364 4.349 3.960 0.041 0.000 0.269 44 G HA3 0.364 4.414 3.960 0.056 -0.056 0.269 44 G C -0.044 174.896 174.900 0.068 0.000 1.209 44 G CA -1.082 44.046 45.100 0.046 0.000 0.835 44 G HN -0.021 8.284 8.290 0.025 0.000 0.534 45 R N 4.932 125.470 120.500 0.065 0.000 2.120 45 R HA -0.322 4.121 4.340 0.172 0.000 0.234 45 R C 1.482 177.848 176.300 0.109 0.000 1.123 45 R CA 3.385 59.552 56.100 0.112 0.000 0.975 45 R CB -0.437 29.911 30.300 0.079 0.000 0.866 45 R HN -0.113 8.183 8.270 0.043 0.000 0.446 46 K N -1.156 119.278 120.400 0.057 0.000 2.026 46 K HA -0.272 4.061 4.320 0.022 0.000 0.208 46 K C 2.059 178.667 176.600 0.014 0.000 1.048 46 K CA 2.927 59.231 56.287 0.028 0.000 0.929 46 K CB -1.250 31.261 32.500 0.017 0.000 0.713 46 K HN 0.206 8.463 8.250 0.048 0.022 0.439 47 N N -0.287 118.422 118.700 0.015 0.000 2.171 47 N HA -0.241 4.467 4.740 -0.054 0.000 0.184 47 N C 1.578 177.070 175.510 -0.030 0.000 1.021 47 N CA 2.481 55.513 53.050 -0.031 0.000 0.854 47 N CB -0.821 37.628 38.487 -0.064 0.000 0.994 47 N HN -0.179 8.219 8.380 0.030 0.000 0.426 48 Y N 0.915 121.166 120.300 -0.081 0.000 2.293 48 Y HA -0.369 4.124 4.550 -0.096 0.000 0.291 48 Y C 1.747 177.615 175.900 -0.054 0.000 1.137 48 Y CA 3.521 61.577 58.100 -0.073 0.000 1.202 48 Y CB 0.365 38.795 38.460 -0.049 0.000 0.990 48 Y HN 0.437 8.815 8.280 0.163 0.000 0.537 49 E N -1.091 119.092 120.200 -0.028 0.000 2.028 49 E HA -0.402 3.881 4.350 -0.112 0.000 0.191 49 E C 1.140 177.646 176.600 -0.157 0.000 0.988 49 E CA 2.659 59.010 56.400 -0.082 0.000 0.799 49 E CB -0.344 29.367 29.700 0.018 0.000 0.755 49 E HN 0.047 8.246 8.360 0.087 0.214 0.447 50 A N -1.746 121.002 122.820 -0.120 0.000 1.858 50 A HA -0.185 4.073 4.320 -0.103 0.000 0.216 50 A C 2.248 179.725 177.584 -0.179 0.000 1.190 50 A CA 2.352 54.315 52.037 -0.123 0.000 0.617 50 A CB -0.037 18.907 19.000 -0.095 0.000 0.827 50 A HN -0.477 7.623 8.150 -0.082 0.000 0.443 51 I N -4.245 116.192 120.570 -0.222 0.000 2.162 51 I HA -0.406 3.619 4.170 -0.242 0.000 0.238 51 I C 1.652 177.567 176.117 -0.335 0.000 1.076 51 I CA 2.385 63.525 61.300 -0.268 0.000 1.353 51 I CB 0.399 38.237 38.000 -0.269 0.000 1.063 51 I HN -0.202 7.888 8.210 -0.200 0.000 0.408 52 G N -2.938 105.544 108.800 -0.532 0.000 4.677 52 G HA2 -0.416 3.026 3.960 -0.997 0.000 0.215 52 G HA3 -0.416 3.286 3.960 -0.430 0.000 0.215 52 G C -1.048 173.444 174.900 -0.682 0.000 1.506 52 G CA -0.465 44.215 45.100 -0.700 0.000 1.016 52 G HN 0.118 7.938 8.290 -0.584 0.119 0.653 53 R N -0.119 120.194 120.500 -0.311 0.000 1.141 53 R HA -0.252 4.031 4.340 -0.095 0.000 0.417 53 R C -1.977 174.318 176.300 -0.009 0.000 1.358 53 R CA 0.262 56.295 56.100 -0.112 0.000 1.340 53 R CB -0.912 29.387 30.300 -0.001 0.000 3.720 53 R HN -0.363 7.689 8.270 -0.284 0.047 0.490 54 P HA -0.061 4.385 4.420 0.043 0.000 0.200 54 P C -0.881 176.476 177.300 0.095 0.000 1.186 54 P CA 1.245 64.377 63.100 0.052 0.000 0.896 54 P CB 0.624 32.342 31.700 0.031 0.000 0.729 55 L N -3.111 118.156 121.223 0.074 0.000 2.481 55 L HA 0.437 4.821 4.340 0.074 0.000 0.263 55 L C -2.436 174.467 176.870 0.054 0.000 1.537 55 L CA -1.611 53.266 54.840 0.061 0.000 0.741 55 L CB 1.432 43.513 42.059 0.037 0.000 0.974 55 L HN -0.349 7.918 8.230 0.062 0.000 0.519 56 P HA 0.122 4.589 4.420 0.077 0.000 0.270 56 P C 0.423 177.761 177.300 0.065 0.000 1.242 56 P CA 0.143 63.293 63.100 0.084 0.000 0.768 56 P CB -0.353 31.422 31.700 0.126 0.000 0.820 57 G N 4.890 113.737 108.800 0.078 0.000 2.176 57 G HA2 -0.445 3.625 3.960 0.184 0.000 0.253 57 G HA3 -0.445 3.586 3.960 0.119 0.000 0.253 57 G C -0.087 174.829 174.900 0.027 0.000 0.979 57 G CA 0.146 45.316 45.100 0.116 0.000 0.641 57 G HN 0.304 8.635 8.290 0.068 0.000 0.530 58 R N -2.049 118.458 120.500 0.013 0.000 3.932 58 R HA -0.460 3.881 4.340 0.003 0.000 0.318 58 R C -1.351 174.930 176.300 -0.033 0.000 1.219 58 R CA 1.412 57.511 56.100 -0.002 0.000 0.889 58 R CB -0.699 29.607 30.300 0.009 0.000 1.309 58 R HN -0.179 7.948 8.270 0.025 0.158 0.537 59 R N -1.801 118.653 120.500 -0.076 0.000 2.640 59 R HA 0.167 4.460 4.340 -0.078 0.000 0.240 59 R C -2.366 173.852 176.300 -0.136 0.000 1.519 59 R CA -1.439 54.593 56.100 -0.112 0.000 1.570 59 R CB 0.509 30.716 30.300 -0.155 0.000 1.446 59 R HN -0.589 7.572 8.270 -0.078 0.062 0.738 60 N N 0.629 119.268 118.700 -0.100 0.000 2.415 60 N HA -0.009 4.663 4.740 -0.113 0.000 0.246 60 N C -2.112 173.291 175.510 -0.178 0.000 1.078 60 N CA -0.548 52.429 53.050 -0.121 0.000 0.942 60 N CB -0.366 38.074 38.487 -0.079 0.000 1.140 60 N HN -0.126 8.210 8.380 -0.072 0.000 0.501 61 I N 3.241 123.713 120.570 -0.163 0.000 2.378 61 I HA 0.349 4.554 4.170 -0.167 -0.135 0.291 61 I C -1.239 174.774 176.117 -0.173 0.000 0.992 61 I CA -0.631 60.577 61.300 -0.153 0.000 1.154 61 I CB 2.208 40.154 38.000 -0.090 0.000 1.315 61 I HN 0.751 8.878 8.210 -0.137 0.000 0.448 62 I N 3.072 123.520 120.570 -0.203 0.000 2.404 62 I HA 0.894 5.217 4.170 -0.135 -0.234 0.293 62 I C -0.807 175.267 176.117 -0.072 0.000 0.992 62 I CA -2.463 58.736 61.300 -0.167 0.000 1.149 62 I CB 2.044 39.884 38.000 -0.268 0.000 1.315 62 I HN 0.789 8.875 8.210 -0.207 0.000 0.446 63 V N 6.913 126.811 119.914 -0.027 0.000 2.432 63 V HA 0.100 4.386 4.120 0.006 -0.163 0.271 63 V C -0.866 175.224 176.094 -0.008 0.000 1.046 63 V CA 0.202 62.504 62.300 0.004 0.000 0.945 63 V CB -0.188 31.666 31.823 0.051 0.000 0.992 63 V HN 0.430 8.605 8.190 -0.025 0.000 0.471 64 T N 8.209 122.742 114.554 -0.036 0.000 2.982 64 T HA 0.249 4.570 4.350 -0.048 0.000 0.321 64 T C -2.041 172.576 174.700 -0.139 0.000 1.229 64 T CA -1.942 60.127 62.100 -0.053 0.000 1.044 64 T CB 1.925 70.796 68.868 0.006 0.000 1.184 64 T HN 0.778 8.993 8.240 -0.042 0.000 0.477 65 R N 4.697 125.100 120.500 -0.162 0.000 2.215 65 R HA 0.192 4.278 4.340 -0.423 0.000 0.337 65 R C -1.123 175.094 176.300 -0.139 0.000 1.010 65 R CA -0.784 55.171 56.100 -0.242 0.000 0.871 65 R CB -0.001 30.173 30.300 -0.209 0.000 1.134 65 R HN 0.304 8.504 8.270 -0.117 0.000 0.477 66 N N 2.304 120.949 118.700 -0.092 0.000 4.036 66 N HA -0.041 4.683 4.740 -0.028 0.000 0.178 66 N C -2.014 173.533 175.510 0.062 0.000 1.378 66 N CA -0.252 52.785 53.050 -0.022 0.000 0.851 66 N CB -0.160 38.282 38.487 -0.076 0.000 1.714 66 N HN 0.053 8.363 8.380 -0.115 0.000 0.771 67 E N 2.716 122.964 120.200 0.079 0.000 2.415 67 E HA -0.063 4.361 4.350 0.123 0.000 0.263 67 E C 1.169 177.843 176.600 0.124 0.000 0.995 67 E CA 1.225 57.693 56.400 0.112 0.000 0.915 67 E CB -0.306 29.460 29.700 0.109 0.000 0.951 67 E HN 0.174 8.571 8.360 0.062 0.000 0.449 68 G N 2.694 111.586 108.800 0.154 0.000 2.175 68 G HA2 -0.432 3.655 3.960 0.210 0.000 0.244 68 G HA3 -0.432 3.622 3.960 0.156 0.000 0.244 68 G C -1.284 173.780 174.900 0.273 0.000 0.982 68 G CA -0.280 44.937 45.100 0.195 0.000 0.641 68 G HN 0.614 8.991 8.290 0.146 0.000 0.527 69 Y N 0.649 120.978 120.300 0.049 0.000 2.420 69 Y HA 0.215 4.822 4.550 0.094 0.000 0.334 69 Y C -1.434 174.375 175.900 -0.152 0.000 1.094 69 Y CA -0.610 57.501 58.100 0.017 0.000 1.126 69 Y CB 1.665 40.105 38.460 -0.035 0.000 1.217 69 Y HN -0.679 7.650 8.280 0.179 0.058 0.462 70 H N 3.733 122.304 119.070 -0.833 0.000 2.947 70 H HA 0.257 4.603 4.556 -0.350 0.000 0.354 70 H C -1.888 173.025 175.328 -0.692 0.000 1.085 70 H CA -0.425 55.296 56.048 -0.545 0.000 1.253 70 H CB 3.827 33.433 29.762 -0.260 0.000 1.757 70 H HN 0.085 7.666 8.280 -1.165 0.000 0.523 71 V N 4.384 124.107 119.914 -0.318 0.000 2.328 71 V HA 0.117 4.112 4.120 -0.208 0.000 0.278 71 V C -0.686 175.378 176.094 -0.050 0.000 1.021 71 V CA -0.469 61.733 62.300 -0.164 0.000 0.838 71 V CB 0.744 32.550 31.823 -0.029 0.000 0.999 71 V HN 0.365 8.417 8.190 -0.231 0.000 0.447 72 E N 8.647 128.830 120.200 -0.028 0.000 2.366 72 E HA -0.178 4.167 4.350 -0.008 0.000 0.266 72 E C 0.648 177.271 176.600 0.038 0.000 1.015 72 E CA 1.477 57.876 56.400 -0.001 0.000 0.906 72 E CB 0.025 29.722 29.700 -0.005 0.000 0.979 72 E HN 0.591 8.924 8.360 -0.046 0.000 0.443 73 G N 4.632 113.451 108.800 0.032 0.000 2.218 73 G HA2 -0.338 3.648 3.960 0.043 0.000 0.216 73 G HA3 -0.338 3.683 3.960 0.101 0.000 0.216 73 G C -1.491 173.439 174.900 0.051 0.000 0.994 73 G CA -0.419 44.718 45.100 0.062 0.000 0.637 73 G HN 0.609 8.906 8.290 0.012 0.000 0.505 74 C N -1.125 118.164 119.300 -0.017 0.000 3.241 74 C HA 0.117 4.667 4.460 -0.123 -0.164 0.312 74 C C -1.598 173.320 174.990 -0.120 0.000 1.350 74 C CA -1.781 57.153 59.018 -0.142 0.000 1.415 74 C CB 2.510 29.988 27.740 -0.436 0.000 1.770 74 C HN -0.441 7.710 8.230 -0.008 0.074 0.466 75 E N 2.797 122.915 120.200 -0.136 0.000 2.277 75 E HA 0.243 4.566 4.350 -0.044 0.000 0.274 75 E C -1.302 175.239 176.600 -0.099 0.000 1.022 75 E CA -1.745 54.605 56.400 -0.083 0.000 0.853 75 E CB 1.533 31.194 29.700 -0.065 0.000 1.086 75 E HN 0.138 8.395 8.360 -0.171 0.000 0.397 76 V N 2.831 122.705 119.914 -0.066 0.000 2.439 76 V HA 0.305 4.485 4.120 -0.084 -0.111 0.282 76 V C -0.482 175.596 176.094 -0.026 0.000 1.039 76 V CA -0.568 61.686 62.300 -0.078 0.000 0.913 76 V CB 0.558 32.280 31.823 -0.167 0.000 0.983 76 V HN 0.343 8.513 8.190 -0.033 0.000 0.460 77 A N 7.919 130.736 122.820 -0.006 0.000 2.469 77 A HA 0.424 4.786 4.320 0.070 0.000 0.299 77 A C -2.496 175.142 177.584 0.090 0.000 1.098 77 A CA -1.378 50.689 52.037 0.050 0.000 0.737 77 A CB 3.476 22.497 19.000 0.035 0.000 1.312 77 A HN 0.501 8.636 8.150 -0.025 0.000 0.414 78 H N 0.531 119.612 119.070 0.018 0.000 2.437 78 H HA 0.234 4.800 4.556 0.018 0.000 0.338 78 H C 1.384 176.741 175.328 0.048 0.000 1.495 78 H CA -0.586 55.478 56.048 0.027 0.000 1.453 78 H CB 2.392 32.170 29.762 0.027 0.000 1.707 78 H HN 0.338 8.757 8.280 0.232 0.000 0.655 79 S N -1.286 114.436 115.700 0.036 0.000 2.680 79 S HA -0.083 4.409 4.470 0.036 0.000 0.249 79 S C 1.401 176.060 174.600 0.099 0.000 1.358 79 S CA 0.441 58.670 58.200 0.048 0.000 0.963 79 S CB 0.728 63.936 63.200 0.013 0.000 0.984 79 S HN -0.017 8.237 8.310 -0.094 0.000 0.584 80 V N 1.924 121.846 119.914 0.013 0.000 2.688 80 V HA -0.351 3.803 4.120 0.057 0.000 0.256 80 V C 0.660 176.691 176.094 -0.104 0.000 1.084 80 V CA 3.021 65.227 62.300 -0.156 0.000 1.103 80 V CB -0.063 31.360 31.823 -0.667 0.000 0.688 80 V HN 0.534 8.716 8.190 -0.013 0.000 0.480 81 E N -1.457 118.740 120.200 -0.006 0.000 2.058 81 E HA -0.409 3.972 4.350 0.053 0.000 0.194 81 E C 2.205 178.930 176.600 0.209 0.000 0.997 81 E CA 3.599 60.053 56.400 0.090 0.000 0.801 81 E CB -0.778 28.978 29.700 0.093 0.000 0.746 81 E HN 0.393 8.706 8.360 0.002 0.048 0.450 82 E N -0.379 119.922 120.200 0.169 0.000 2.051 82 E HA -0.135 4.452 4.350 0.112 -0.169 0.189 82 E C 2.419 179.092 176.600 0.120 0.000 0.979 82 E CA 2.007 58.489 56.400 0.137 0.000 0.803 82 E CB -0.192 29.597 29.700 0.147 0.000 0.761 82 E HN -0.665 7.800 8.360 0.175 0.000 0.451 83 V N 0.282 120.293 119.914 0.160 0.000 2.469 83 V HA -0.514 3.689 4.120 0.139 0.000 0.251 83 V C 1.809 178.007 176.094 0.172 0.000 1.064 83 V CA 3.743 66.157 62.300 0.190 0.000 1.066 83 V CB -0.410 31.629 31.823 0.360 0.000 0.667 83 V HN -0.648 7.646 8.190 0.174 0.000 0.461 84 F N -0.168 119.796 119.950 0.023 0.000 2.043 84 F HA -0.460 4.116 4.527 0.081 0.000 0.297 84 F C 0.816 176.679 175.800 0.106 0.000 1.121 84 F CA 3.813 61.837 58.000 0.039 0.000 1.199 84 F CB -0.246 38.739 39.000 -0.025 0.000 0.968 84 F HN 0.315 8.622 8.300 0.225 0.127 0.478 85 E N -1.065 118.608 120.200 -0.878 0.000 2.107 85 E HA -0.328 3.213 4.350 -1.349 0.000 0.191 85 E C 2.406 178.802 176.600 -0.340 0.000 0.982 85 E CA 2.141 58.016 56.400 -0.874 0.000 0.809 85 E CB -0.646 28.777 29.700 -0.461 0.000 0.756 85 E HN -0.624 7.566 8.360 -0.283 0.000 0.459 86 L N 0.389 121.521 121.223 -0.152 0.000 2.189 86 L HA -0.335 3.973 4.340 -0.053 0.000 0.214 86 L C 2.432 179.284 176.870 -0.029 0.000 1.097 86 L CA 3.171 57.980 54.840 -0.052 0.000 0.764 86 L CB -0.424 41.642 42.059 0.011 0.000 0.900 86 L HN 0.117 8.220 8.230 -0.112 0.060 0.436 87 C N -0.169 119.113 119.300 -0.030 0.000 2.432 87 C HA -0.418 4.087 4.460 0.075 0.000 0.277 87 C C 1.282 176.275 174.990 0.005 0.000 1.249 87 C CA 4.041 63.079 59.018 0.034 0.000 1.725 87 C CB -0.725 27.072 27.740 0.095 0.000 2.028 87 C HN -0.182 7.856 8.230 -0.073 0.148 0.477 88 K N -0.464 119.898 120.400 -0.063 0.000 2.519 88 K HA -0.210 4.108 4.320 -0.004 0.000 0.196 88 K C 0.587 177.172 176.600 -0.024 0.000 1.041 88 K CA 2.080 58.342 56.287 -0.043 0.000 0.954 88 K CB -1.338 31.110 32.500 -0.087 0.000 0.774 88 K HN -0.298 7.862 8.250 -0.148 0.000 0.480 89 N N -1.516 117.169 118.700 -0.025 0.000 2.354 89 N HA -0.151 4.581 4.740 -0.013 0.000 0.179 89 N C -0.588 174.931 175.510 0.015 0.000 1.021 89 N CA 2.015 55.059 53.050 -0.009 0.000 0.887 89 N CB 1.110 39.590 38.487 -0.011 0.000 0.974 89 N HN -0.460 7.670 8.380 -0.035 0.230 0.437 90 E N -1.782 118.438 120.200 0.033 0.000 2.292 90 E HA 0.215 4.593 4.350 0.046 0.000 0.272 90 E C -1.193 175.450 176.600 0.072 0.000 0.881 90 E CA -1.371 55.062 56.400 0.054 0.000 0.754 90 E CB 2.713 32.453 29.700 0.068 0.000 1.201 90 E HN -0.534 7.718 8.360 0.032 0.128 0.425 91 E N 2.918 123.162 120.200 0.073 0.000 2.012 91 E HA -0.386 4.006 4.350 0.070 0.000 0.211 91 E C 0.385 177.052 176.600 0.112 0.000 1.029 91 E CA 2.961 59.411 56.400 0.082 0.000 0.867 91 E CB -0.011 29.735 29.700 0.076 0.000 0.790 91 E HN 0.328 8.727 8.360 0.065 0.000 0.482 92 E N -0.023 120.263 120.200 0.144 0.000 2.115 92 E HA 0.528 5.211 4.350 0.170 -0.230 0.282 92 E C -0.580 176.189 176.600 0.282 0.000 0.987 92 E CA -0.896 55.627 56.400 0.204 0.000 0.797 92 E CB 0.678 30.525 29.700 0.244 0.000 1.086 92 E HN -0.192 8.248 8.360 0.134 0.000 0.397 93 I N -1.054 119.672 120.570 0.260 0.000 2.603 93 I HA 0.359 4.743 4.170 0.356 0.000 0.300 93 I C -2.360 173.957 176.117 0.333 0.000 1.017 93 I CA -2.183 59.298 61.300 0.301 0.000 1.098 93 I CB 2.289 40.394 38.000 0.174 0.000 1.279 93 I HN 0.042 8.364 8.210 0.187 0.000 0.437 94 F N 3.467 123.450 119.950 0.054 0.000 2.436 94 F HA 0.863 5.561 4.527 0.010 -0.164 0.340 94 F C -0.387 175.327 175.800 -0.143 0.000 1.113 94 F CA -2.346 55.652 58.000 -0.003 0.000 1.022 94 F CB 2.203 41.251 39.000 0.079 0.000 1.128 94 F HN -0.305 8.297 8.300 0.503 0.000 0.466 95 I N 0.857 121.267 120.570 -0.267 0.000 2.509 95 I HA 0.170 4.127 4.170 -0.356 0.000 0.293 95 I C -2.014 173.365 176.117 -1.231 0.000 1.020 95 I CA -1.399 59.553 61.300 -0.580 0.000 1.088 95 I CB 1.672 39.347 38.000 -0.542 0.000 1.267 95 I HN 0.869 8.761 8.210 -0.360 0.102 0.430 96 F N 4.864 124.270 119.950 -0.906 0.000 2.577 96 F HA 0.431 4.276 4.527 -1.136 0.000 0.282 96 F C 0.782 176.377 175.800 -0.341 0.000 0.957 96 F CA -0.785 56.765 58.000 -0.750 0.000 1.168 96 F CB 3.996 42.837 39.000 -0.266 0.000 0.958 96 F HN 0.684 8.655 8.300 -0.398 0.091 0.702 97 G N 0.137 108.950 108.800 0.022 0.000 2.805 97 G HA2 -0.427 3.616 3.960 0.053 0.000 0.360 97 G HA3 -0.427 3.613 3.960 0.132 0.000 0.360 97 G C -1.188 173.844 174.900 0.221 0.000 1.164 97 G CA 1.443 46.612 45.100 0.114 0.000 0.954 97 G HN -0.180 7.955 8.290 -0.071 0.113 0.597 98 G N -2.013 107.001 108.800 0.357 0.000 2.393 98 G HA2 0.010 4.140 3.960 0.284 0.000 0.264 98 G HA3 0.010 4.078 3.960 0.181 0.000 0.264 98 G C -1.248 173.831 174.900 0.299 0.000 1.221 98 G CA 0.037 45.306 45.100 0.281 0.000 0.912 98 G HN -1.049 7.536 8.290 0.492 0.000 0.483 99 A N 0.667 123.590 122.820 0.173 0.000 1.832 99 A HA -0.328 4.087 4.320 0.158 0.000 0.214 99 A C 1.392 179.051 177.584 0.125 0.000 1.204 99 A CA 3.044 55.156 52.037 0.125 0.000 0.606 99 A CB -0.549 18.457 19.000 0.010 0.000 0.849 99 A HN 0.458 8.683 8.150 0.125 0.000 0.445 100 Q N -2.219 117.620 119.800 0.065 0.000 2.124 100 Q HA -0.307 4.017 4.340 -0.026 0.000 0.202 100 Q C 2.041 178.101 176.000 0.100 0.000 0.977 100 Q CA 2.686 58.510 55.803 0.034 0.000 0.850 100 Q CB -0.960 27.791 28.738 0.021 0.000 0.901 100 Q HN 0.272 8.575 8.270 0.056 0.000 0.429 101 I N -1.158 119.531 120.570 0.197 0.000 2.142 101 I HA -0.444 3.926 4.170 0.333 0.000 0.240 101 I C 1.570 177.944 176.117 0.428 0.000 1.078 101 I CA 3.167 64.671 61.300 0.340 0.000 1.343 101 I CB -1.055 37.148 38.000 0.338 0.000 1.046 101 I HN -0.197 8.113 8.210 0.186 0.011 0.405 102 Y N 0.327 120.762 120.300 0.224 0.000 2.151 102 Y HA -0.599 3.844 4.550 -0.180 0.000 0.284 102 Y C 0.906 176.820 175.900 0.024 0.000 1.166 102 Y CA 3.310 61.360 58.100 -0.083 0.000 1.163 102 Y CB -0.414 37.806 38.460 -0.399 0.000 0.974 102 Y HN -0.379 8.059 8.280 0.444 0.108 0.511 103 D N -1.478 118.605 120.400 -0.528 0.000 2.103 103 D HA -0.304 3.737 4.640 -0.998 0.000 0.190 103 D C 2.801 178.943 176.300 -0.263 0.000 0.997 103 D CA 2.696 56.355 54.000 -0.568 0.000 0.833 103 D CB 0.148 40.792 40.800 -0.259 0.000 0.961 103 D HN -0.611 7.595 8.370 -0.132 0.085 0.447 104 L N -2.375 118.808 121.223 -0.067 0.000 2.291 104 L HA -0.083 4.237 4.340 -0.033 0.000 0.214 104 L C 0.843 177.736 176.870 0.039 0.000 1.120 104 L CA 2.476 57.304 54.840 -0.020 0.000 0.799 104 L CB -0.250 41.786 42.059 -0.039 0.000 0.925 104 L HN -0.685 7.536 8.230 -0.015 0.000 0.446 105 F N -2.978 117.012 119.950 0.067 0.000 2.797 105 F HA 0.017 4.775 4.527 0.385 0.000 0.302 105 F C 0.679 176.616 175.800 0.229 0.000 1.130 105 F CA 2.079 60.225 58.000 0.242 0.000 1.387 105 F CB 0.529 39.706 39.000 0.294 0.000 1.107 105 F HN -0.238 8.071 8.300 0.273 0.155 0.577 106 L N 1.643 122.960 121.223 0.157 0.000 1.989 106 L HA -0.189 4.361 4.340 0.351 0.000 0.211 106 L C -0.472 176.436 176.870 0.063 0.000 1.071 106 L CA 5.552 60.470 54.840 0.129 0.000 0.749 106 L CB -2.179 39.852 42.059 -0.047 0.000 0.890 106 L HN -0.602 7.443 8.230 0.023 0.199 0.431 107 P HA -0.111 4.169 4.420 -0.233 0.000 0.233 107 P C -0.666 176.444 177.300 -0.318 0.000 1.167 107 P CA 1.400 64.347 63.100 -0.255 0.000 0.770 107 P CB -0.217 31.239 31.700 -0.406 0.000 0.837 108 Y N -2.622 117.719 120.300 0.067 0.000 2.462 108 Y HA -0.014 4.612 4.550 0.126 0.000 0.261 108 Y C 0.054 176.125 175.900 0.286 0.000 1.146 108 Y CA 0.650 58.845 58.100 0.158 0.000 1.283 108 Y CB 0.763 39.284 38.460 0.103 0.000 1.090 108 Y HN -0.999 7.275 8.280 0.304 0.188 0.526 109 V N -1.252 118.918 119.914 0.427 0.000 2.539 109 V HA -0.197 4.185 4.120 0.437 0.000 0.292 109 V C -1.632 174.636 176.094 0.290 0.000 1.045 109 V CA -0.080 62.480 62.300 0.434 0.000 0.945 109 V CB 1.168 33.335 31.823 0.574 0.000 0.993 109 V HN -0.666 7.586 8.190 0.366 0.157 0.464 110 D N 2.959 123.510 120.400 0.251 0.000 2.431 110 D HA 0.061 4.766 4.640 0.109 0.000 0.235 110 D C -0.986 175.433 176.300 0.199 0.000 0.980 110 D CA 0.945 55.044 54.000 0.166 0.000 0.912 110 D CB 2.674 43.550 40.800 0.126 0.000 1.056 110 D HN -0.074 8.454 8.370 0.263 0.000 0.494 111 K N -3.057 117.468 120.400 0.209 0.000 2.507 111 K HA 0.559 5.091 4.320 0.183 -0.102 0.251 111 K C -2.599 174.023 176.600 0.036 0.000 0.943 111 K CA -1.396 54.963 56.287 0.121 0.000 0.794 111 K CB 3.124 35.641 32.500 0.028 0.000 1.188 111 K HN -0.254 8.120 8.250 0.208 0.000 0.428 112 L N 3.520 124.672 121.223 -0.118 0.000 2.341 112 L HA 0.643 5.086 4.340 -0.077 -0.149 0.267 112 L C -2.555 173.959 176.870 -0.593 0.000 1.009 112 L CA -1.429 53.229 54.840 -0.304 0.000 0.819 112 L CB 4.589 46.258 42.059 -0.651 0.000 1.323 112 L HN 0.593 8.719 8.230 -0.005 0.101 0.425 113 Y N -0.137 120.045 120.300 -0.198 0.000 2.446 113 Y HA 0.346 4.875 4.550 -0.216 -0.109 0.345 113 Y C -0.742 174.879 175.900 -0.465 0.000 0.984 113 Y CA -1.445 56.492 58.100 -0.272 0.000 1.058 113 Y CB 3.617 41.985 38.460 -0.154 0.000 1.220 113 Y HN 0.533 8.802 8.280 -0.018 0.000 0.455 114 I N 1.439 121.737 120.570 -0.453 0.000 2.533 114 I HA 0.756 4.943 4.170 -0.413 -0.265 0.290 114 I C -0.821 175.048 176.117 -0.413 0.000 1.056 114 I CA -1.195 59.803 61.300 -0.504 0.000 1.057 114 I CB 4.005 41.543 38.000 -0.770 0.000 1.240 114 I HN 0.376 8.340 8.210 -0.411 0.000 0.423 115 T N 9.389 123.800 114.554 -0.239 0.000 2.809 115 T HA 0.508 5.044 4.350 0.027 -0.169 0.296 115 T C -1.214 173.510 174.700 0.040 0.000 1.015 115 T CA -1.126 60.957 62.100 -0.029 0.000 0.954 115 T CB 0.788 69.724 68.868 0.113 0.000 0.950 115 T HN 0.109 8.232 8.240 -0.195 0.000 0.450 116 K N 7.270 127.741 120.400 0.119 0.000 2.248 116 K HA 0.392 4.945 4.320 0.050 -0.202 0.281 116 K C -0.898 175.904 176.600 0.336 0.000 1.054 116 K CA -0.553 55.819 56.287 0.140 0.000 0.903 116 K CB 1.149 33.685 32.500 0.060 0.000 1.077 116 K HN 0.270 8.652 8.250 0.220 0.000 0.474 117 I N 2.969 123.700 120.570 0.269 0.000 2.493 117 I HA 0.133 4.593 4.170 0.484 0.000 0.298 117 I C -0.083 176.221 176.117 0.311 0.000 0.998 117 I CA -1.076 60.435 61.300 0.351 0.000 1.137 117 I CB 3.123 41.292 38.000 0.281 0.000 1.310 117 I HN 0.549 8.861 8.210 0.169 0.000 0.445 118 H N 9.714 128.958 119.070 0.290 0.000 2.595 118 H HA 0.036 4.873 4.556 0.207 -0.156 0.264 118 H C -1.888 173.596 175.328 0.259 0.000 1.503 118 H CA -1.095 55.100 56.048 0.245 0.000 1.142 118 H CB -1.099 28.813 29.762 0.249 0.000 1.554 118 H HN 0.012 8.590 8.280 0.496 0.000 0.501 119 H N 1.233 120.305 119.070 0.002 0.000 3.222 119 H HA 0.034 4.630 4.556 -0.081 -0.088 0.315 119 H C -2.876 172.400 175.328 -0.086 0.000 1.116 119 H CA 0.512 56.501 56.048 -0.100 0.000 1.511 119 H CB 1.295 30.847 29.762 -0.350 0.000 2.059 119 H HN -0.798 7.471 8.280 0.122 0.084 0.420 120 A N 4.787 127.447 122.820 -0.266 0.000 2.565 120 A HA 0.209 4.245 4.320 -0.473 0.000 0.298 120 A C -2.858 174.775 177.584 0.081 0.000 1.062 120 A CA 0.429 52.321 52.037 -0.241 0.000 0.723 120 A CB 2.443 21.378 19.000 -0.108 0.000 1.282 120 A HN -0.067 8.188 8.150 0.030 -0.087 0.400 121 F N 1.368 121.209 119.950 -0.182 0.000 2.605 121 F HA 0.052 4.542 4.527 -0.062 0.000 0.320 121 F C -1.397 174.363 175.800 -0.067 0.000 1.159 121 F CA 0.296 58.247 58.000 -0.081 0.000 0.999 121 F CB 3.635 42.619 39.000 -0.026 0.000 1.258 121 F HN 0.057 8.335 8.300 -0.036 0.000 0.464 122 E N 1.321 121.302 120.200 -0.364 0.000 3.487 122 E HA -0.365 3.822 4.350 -0.272 0.000 0.335 122 E C -1.695 174.850 176.600 -0.092 0.000 1.700 122 E CA 0.693 56.961 56.400 -0.220 0.000 1.219 122 E CB 0.116 29.736 29.700 -0.133 0.000 0.671 122 E HN 0.366 8.297 8.360 -0.715 0.000 0.348 123 G N 0.988 109.742 108.800 -0.077 0.000 3.183 123 G HA2 0.278 4.271 3.960 -0.029 0.000 0.247 123 G HA3 0.278 4.397 3.960 -0.014 -0.167 0.247 123 G C -2.074 172.825 174.900 -0.002 0.000 1.211 123 G CA -0.319 44.765 45.100 -0.027 0.000 0.835 123 G HN -0.290 7.939 8.290 -0.101 0.000 0.604 124 D N -0.975 119.440 120.400 0.026 0.000 2.470 124 D HA 0.278 4.939 4.640 0.036 0.000 0.238 124 D C -0.529 175.830 176.300 0.099 0.000 1.054 124 D CA 0.301 54.328 54.000 0.044 0.000 0.896 124 D CB 2.876 43.688 40.800 0.021 0.000 1.118 124 D HN 0.363 8.605 8.370 0.023 0.142 0.497 125 T N 3.596 118.215 114.554 0.109 0.000 2.864 125 T HA 0.296 4.750 4.350 0.173 0.000 0.299 125 T C -1.936 172.882 174.700 0.197 0.000 1.011 125 T CA -0.772 61.410 62.100 0.137 0.000 0.975 125 T CB 1.393 70.297 68.868 0.061 0.000 0.962 125 T HN -0.623 7.555 8.240 0.079 0.109 0.448 126 F N 3.878 123.879 119.950 0.085 0.000 2.482 126 F HA 0.321 4.846 4.527 0.066 0.041 0.331 126 F C -2.697 173.254 175.800 0.252 0.000 1.115 126 F CA -2.324 55.734 58.000 0.096 0.000 0.955 126 F CB 2.333 41.347 39.000 0.023 0.000 1.136 126 F HN 0.297 8.866 8.300 0.448 0.000 0.452 127 F N 4.743 124.528 119.950 -0.274 0.000 3.482 127 F HA 0.304 4.511 4.527 -0.533 0.000 0.383 127 F C -2.963 172.765 175.800 -0.119 0.000 1.242 127 F CA -1.938 55.861 58.000 -0.335 0.000 1.339 127 F CB 2.688 41.517 39.000 -0.285 0.000 1.855 127 F HN -0.486 7.754 8.300 0.130 0.138 0.731 128 P HA 0.173 4.572 4.420 -0.036 0.000 0.279 128 P C -1.236 175.988 177.300 -0.126 0.000 1.282 128 P CA -0.966 62.069 63.100 -0.108 0.000 0.788 128 P CB 1.041 32.693 31.700 -0.079 0.000 1.139 129 E N -1.015 119.146 120.200 -0.065 0.000 2.175 129 E HA -0.199 4.146 4.350 -0.008 0.000 0.247 129 E C -0.769 175.799 176.600 -0.054 0.000 1.259 129 E CA 1.233 57.612 56.400 -0.035 0.000 0.969 129 E CB -2.079 27.610 29.700 -0.019 0.000 1.051 129 E HN 0.187 8.517 8.360 -0.050 0.000 0.448 130 M N 5.141 124.709 119.600 -0.055 0.000 2.858 130 M HA 0.036 4.468 4.480 -0.079 0.000 0.255 130 M C 0.240 176.558 176.300 0.029 0.000 1.336 130 M CA 1.156 56.418 55.300 -0.064 0.000 1.220 130 M CB 1.421 33.916 32.600 -0.176 0.000 1.252 130 M HN 0.159 8.443 8.290 -0.009 0.000 0.538 131 D N -0.211 120.248 120.400 0.098 0.000 2.591 131 D HA 0.230 4.927 4.640 0.093 0.000 0.222 131 D C -1.111 175.299 176.300 0.183 0.000 1.360 131 D CA 0.435 54.508 54.000 0.122 0.000 0.967 131 D CB 2.012 42.883 40.800 0.118 0.000 1.456 131 D HN -0.357 8.093 8.370 0.133 0.000 0.588 132 M N 2.062 121.774 119.600 0.187 0.000 2.511 132 M HA 0.326 5.029 4.480 0.371 0.000 0.387 132 M C -0.430 176.029 176.300 0.265 0.000 1.112 132 M CA -0.041 55.434 55.300 0.291 0.000 0.921 132 M CB 1.288 34.067 32.600 0.297 0.000 1.501 132 M HN -0.221 8.155 8.290 0.143 0.000 0.538 133 T N 1.446 116.096 114.554 0.160 0.000 2.962 133 T HA -0.245 4.147 4.350 0.071 0.000 0.270 133 T C 0.317 175.055 174.700 0.064 0.000 1.088 133 T CA 2.020 64.173 62.100 0.088 0.000 1.127 133 T CB -0.127 68.771 68.868 0.049 0.000 0.883 133 T HN -0.068 8.258 8.240 0.142 0.000 0.493 134 N N -1.028 117.731 118.700 0.098 0.000 2.348 134 N HA -0.137 4.545 4.740 -0.096 0.000 0.185 134 N C -0.650 174.734 175.510 -0.209 0.000 1.019 134 N CA 1.890 54.911 53.050 -0.048 0.000 0.880 134 N CB -0.120 38.351 38.487 -0.027 0.000 0.965 134 N HN -0.167 8.278 8.380 0.167 0.035 0.437 135 W N -4.658 116.627 121.300 -0.024 0.000 2.578 135 W HA 0.055 4.663 4.660 -0.088 0.000 0.364 135 W C -1.596 174.737 176.519 -0.310 0.000 1.144 135 W CA -0.518 56.745 57.345 -0.136 0.000 1.242 135 W CB 2.266 31.691 29.460 -0.059 0.000 1.382 135 W HN -0.738 7.511 8.180 0.364 0.150 0.625 136 K N -0.243 120.080 120.400 -0.127 0.000 2.613 136 K HA 0.419 4.619 4.320 -0.199 0.000 0.248 136 K C -0.786 175.657 176.600 -0.261 0.000 0.959 136 K CA -2.062 54.110 56.287 -0.192 0.000 0.855 136 K CB 2.823 35.266 32.500 -0.095 0.000 1.143 136 K HN -0.152 8.102 8.250 0.007 0.000 0.437 137 E N 6.320 126.314 120.200 -0.343 0.000 2.398 137 E HA 0.221 4.687 4.350 -0.170 -0.218 0.263 137 E C -0.388 176.208 176.600 -0.007 0.000 1.046 137 E CA 0.407 56.705 56.400 -0.169 0.000 0.908 137 E CB 0.457 30.137 29.700 -0.033 0.000 0.963 137 E HN 0.472 8.626 8.360 -0.342 0.000 0.431 138 V N -3.472 116.495 119.914 0.088 0.000 3.480 138 V HA 0.319 4.497 4.120 0.096 0.000 0.263 138 V C -1.105 175.151 176.094 0.270 0.000 1.442 138 V CA 0.012 62.394 62.300 0.136 0.000 1.053 138 V CB 2.271 34.167 31.823 0.121 0.000 0.846 138 V HN 0.283 8.550 8.190 0.127 0.000 0.440 139 F N 1.230 121.227 119.950 0.079 0.000 2.641 139 F HA 0.306 4.871 4.527 0.065 0.000 0.308 139 F C -2.915 172.937 175.800 0.088 0.000 1.105 139 F CA -0.370 57.682 58.000 0.086 0.000 0.964 139 F CB 3.553 42.618 39.000 0.110 0.000 1.294 139 F HN -0.753 7.709 8.300 0.271 0.000 0.442 140 V N 3.977 123.352 119.914 -0.898 0.000 2.623 140 V HA 0.395 4.383 4.120 -0.404 -0.110 0.304 140 V C -1.969 173.671 176.094 -0.757 0.000 1.054 140 V CA -1.139 60.775 62.300 -0.644 0.000 0.882 140 V CB 2.722 34.253 31.823 -0.486 0.000 1.002 140 V HN 0.089 7.345 8.190 -1.557 0.000 0.424 141 E N 7.664 127.672 120.200 -0.321 0.000 2.256 141 E HA 0.353 4.597 4.350 -0.177 0.000 0.267 141 E C -1.800 174.842 176.600 0.070 0.000 0.892 141 E CA -2.067 54.281 56.400 -0.087 0.000 0.775 141 E CB 3.652 33.440 29.700 0.146 0.000 1.207 141 E HN 0.746 8.900 8.360 -0.170 0.104 0.420 142 K N 2.824 123.283 120.400 0.097 0.000 2.118 142 K HA 0.155 4.629 4.320 0.257 0.000 0.254 142 K C -0.960 175.673 176.600 0.055 0.000 0.961 142 K CA -1.849 54.526 56.287 0.148 0.000 0.876 142 K CB 1.180 33.795 32.500 0.191 0.000 1.077 142 K HN 0.179 8.464 8.250 0.057 0.000 0.440 143 G N 0.711 109.484 108.800 -0.046 0.000 2.849 143 G HA2 0.085 4.112 3.960 0.112 0.000 0.174 143 G HA3 0.085 4.223 3.960 0.297 0.000 0.174 143 G C -2.192 172.628 174.900 -0.133 0.000 1.370 143 G CA -1.118 44.015 45.100 0.054 0.000 1.040 143 G HN 0.064 8.187 8.290 -0.278 0.000 0.582 144 L N -1.248 119.857 121.223 -0.197 0.000 2.731 144 L HA 0.265 4.433 4.340 -0.287 0.000 0.256 144 L C -1.332 175.363 176.870 -0.291 0.000 0.947 144 L CA -0.096 54.602 54.840 -0.237 0.000 0.914 144 L CB 3.642 45.644 42.059 -0.095 0.000 1.470 144 L HN -0.184 7.997 8.230 -0.082 0.000 0.421 145 T N 1.045 115.436 114.554 -0.273 0.000 2.589 145 T HA 0.056 4.336 4.350 -0.292 -0.106 0.342 145 T C -0.669 173.968 174.700 -0.105 0.000 1.044 145 T CA 0.101 62.068 62.100 -0.221 0.000 1.020 145 T CB 0.450 69.207 68.868 -0.185 0.000 1.070 145 T HN 0.020 8.115 8.240 -0.242 0.000 0.524 146 D N -2.666 117.685 120.400 -0.082 0.000 2.769 146 D HA 0.014 4.631 4.640 -0.038 0.000 0.309 146 D C -0.821 175.449 176.300 -0.050 0.000 1.315 146 D CA -0.754 53.225 54.000 -0.036 0.000 0.780 146 D CB 1.669 42.483 40.800 0.023 0.000 1.312 146 D HN -0.490 7.807 8.370 -0.122 0.000 0.437 147 E N -0.730 119.454 120.200 -0.026 0.000 2.072 147 E HA -0.154 4.167 4.350 -0.049 0.000 0.191 147 E C 0.610 177.200 176.600 -0.016 0.000 0.985 147 E CA 2.312 58.694 56.400 -0.029 0.000 0.801 147 E CB 0.014 29.707 29.700 -0.012 0.000 0.750 147 E HN 0.069 8.422 8.360 -0.012 0.000 0.452 148 K N -3.074 117.338 120.400 0.019 0.000 2.400 148 K HA -0.017 4.333 4.320 0.051 0.000 0.194 148 K C -0.589 176.065 176.600 0.090 0.000 1.033 148 K CA 0.779 57.100 56.287 0.057 0.000 1.021 148 K CB 0.594 33.141 32.500 0.078 0.000 0.808 148 K HN -0.235 8.030 8.250 0.024 0.000 0.505 149 N N 0.362 119.102 118.700 0.066 0.000 2.790 149 N HA 0.293 5.159 4.740 0.208 0.000 0.256 149 N C -1.737 173.721 175.510 -0.086 0.000 1.409 149 N CA -1.933 51.196 53.050 0.131 0.000 0.799 149 N CB 1.266 39.940 38.487 0.310 0.000 1.170 149 N HN -0.232 8.013 8.380 0.032 0.155 0.507 150 P HA 0.130 4.422 4.420 -0.345 -0.079 0.258 150 P C -1.998 174.792 177.300 -0.851 0.000 1.559 150 P CA -0.185 62.553 63.100 -0.603 0.000 0.855 150 P CB -1.471 29.842 31.700 -0.646 0.000 1.594 151 Y N -2.076 118.217 120.300 -0.012 0.000 2.442 151 Y HA 0.119 4.654 4.550 -0.024 0.000 0.344 151 Y C -0.692 175.048 175.900 -0.267 0.000 0.976 151 Y CA -1.746 56.346 58.100 -0.012 0.000 1.040 151 Y CB 2.495 41.066 38.460 0.184 0.000 1.228 151 Y HN -0.417 7.641 8.280 -0.133 0.142 0.451 152 T N 5.250 119.742 114.554 -0.104 0.000 2.856 152 T HA 0.203 4.050 4.350 -0.838 0.000 0.292 152 T C -1.477 173.028 174.700 -0.326 0.000 0.980 152 T CA 0.643 62.477 62.100 -0.443 0.000 1.091 152 T CB 0.908 69.635 68.868 -0.236 0.000 0.936 152 T HN 0.362 8.655 8.240 0.088 0.000 0.503 153 Y N 2.127 122.306 120.300 -0.203 0.000 2.677 153 Y HA 0.655 5.394 4.550 0.161 -0.093 0.334 153 Y C -2.552 173.023 175.900 -0.542 0.000 1.154 153 Y CA -3.280 54.755 58.100 -0.108 0.000 1.070 153 Y CB 2.546 41.068 38.460 0.103 0.000 1.294 153 Y HN 0.022 7.498 8.280 -1.341 0.000 0.475 154 Y N -5.405 115.182 120.300 0.478 0.000 2.504 154 Y HA 0.217 4.971 4.550 0.340 0.000 0.344 154 Y C -2.000 174.171 175.900 0.452 0.000 1.023 154 Y CA -1.064 57.269 58.100 0.389 0.000 1.020 154 Y CB 3.704 42.376 38.460 0.353 0.000 1.282 154 Y HN 0.524 9.199 8.280 0.658 0.000 0.454 155 Y N 1.469 121.950 120.300 0.302 0.000 2.342 155 Y HA 0.258 4.999 4.550 0.319 0.000 0.334 155 Y C -1.465 174.514 175.900 0.131 0.000 1.067 155 Y CA -0.824 57.428 58.100 0.254 0.000 1.128 155 Y CB 2.681 41.228 38.460 0.146 0.000 1.200 155 Y HN 0.995 9.430 8.280 0.426 0.101 0.464 156 H N 4.665 123.606 119.070 -0.216 0.000 2.690 156 H HA 0.402 5.002 4.556 0.073 0.000 0.368 156 H C -1.232 174.098 175.328 0.003 0.000 1.150 156 H CA -1.510 54.513 56.048 -0.041 0.000 1.174 156 H CB 4.342 34.070 29.762 -0.058 0.000 1.684 156 H HN 0.727 8.790 8.280 -0.362 0.000 0.538 157 V N 2.364 122.456 119.914 0.296 0.000 2.334 157 V HA 0.101 4.302 4.120 0.135 0.000 0.281 157 V C -2.072 174.176 176.094 0.257 0.000 1.016 157 V CA -0.583 61.864 62.300 0.244 0.000 0.832 157 V CB 0.211 32.251 31.823 0.362 0.000 0.999 157 V HN 0.507 8.863 8.190 0.277 0.000 0.439 158 Y N 8.273 128.433 120.300 -0.234 0.000 2.330 158 Y HA 0.096 4.663 4.550 0.029 0.000 0.336 158 Y C -1.486 174.413 175.900 -0.003 0.000 1.036 158 Y CA -1.803 56.235 58.100 -0.105 0.000 1.125 158 Y CB 1.915 40.188 38.460 -0.312 0.000 1.194 158 Y HN 0.918 9.117 8.280 -0.135 0.000 0.469 159 E N 2.244 122.578 120.200 0.224 0.000 2.317 159 E HA 0.434 4.922 4.350 0.230 0.000 0.270 159 E C -1.615 175.102 176.600 0.194 0.000 0.885 159 E CA -1.716 54.807 56.400 0.205 0.000 0.760 159 E CB 4.744 34.489 29.700 0.074 0.000 1.227 159 E HN -0.033 8.393 8.360 0.110 0.000 0.434 160 K N 1.716 122.168 120.400 0.087 0.000 2.280 160 K HA 0.327 4.489 4.320 -0.264 0.000 0.234 160 K C 0.186 176.721 176.600 -0.108 0.000 1.028 160 K CA -2.420 53.765 56.287 -0.170 0.000 0.882 160 K CB 2.113 34.387 32.500 -0.377 0.000 1.194 160 K HN -0.001 8.333 8.250 0.140 0.000 0.458 161 Q N 0.073 119.780 119.800 -0.154 0.000 2.178 161 Q HA 0.043 4.342 4.340 -0.068 0.000 0.195 161 Q C 0.895 176.846 176.000 -0.082 0.000 0.960 161 Q CA 0.721 56.464 55.803 -0.100 0.000 0.843 161 Q CB -0.352 28.320 28.738 -0.110 0.000 0.927 161 Q HN 0.211 8.343 8.270 -0.230 0.000 0.487 162 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 162 Q HA 0.000 4.299 4.340 -0.068 0.000 0.214 162 Q CA 0.000 55.752 55.803 -0.086 0.000 1.022 162 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 162 Q HN 0.000 8.176 8.270 -0.157 0.000 0.481