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 2km4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AFSSEQFTTK LNTLEDSQES ISSASKWLLL QYRDAPKVAE MWKEYMLRPS DATA SEQUENCE VNTRRKLLGL YLMNHVVQQA KGQKIIQFQD SFGKVAAEVL GRINQEFPRD DATA SEQUENCE LKKKLSRVVN ILKERNIFSK QVVNDIERSL AAALEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 4.334 4.320 0.023 0.000 0.244 2 A C 0.000 177.665 177.584 0.135 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 F N 1.050 120.973 119.950 -0.044 0.000 2.461 3 F HA 0.381 4.913 4.527 0.008 0.000 0.332 3 F C -0.842 175.010 175.800 0.087 0.000 1.073 3 F CA -1.909 56.092 58.000 0.001 0.000 1.017 3 F CB 2.117 41.077 39.000 -0.068 0.000 1.301 3 F HN -0.622 7.826 8.300 0.193 -0.032 0.492 4 S N 4.146 119.672 115.700 -0.291 0.000 2.670 4 S HA 0.001 4.440 4.470 -0.052 0.000 0.328 4 S C 0.949 175.684 174.600 0.225 0.000 1.179 4 S CA 0.662 58.820 58.200 -0.069 0.000 1.194 4 S CB -0.217 62.873 63.200 -0.184 0.000 1.359 4 S HN 0.257 7.839 8.310 -1.213 0.000 0.555 5 S N 7.052 122.879 115.700 0.211 0.000 2.440 5 S HA -0.405 4.311 4.470 0.410 0.000 0.238 5 S C 1.555 176.311 174.600 0.261 0.000 1.010 5 S CA 3.559 61.932 58.200 0.289 0.000 0.972 5 S CB 0.055 63.380 63.200 0.209 0.000 0.774 5 S HN 0.260 8.653 8.310 0.138 0.000 0.501 6 E N 1.266 121.562 120.200 0.160 0.000 2.118 6 E HA -0.356 4.047 4.350 0.087 0.000 0.195 6 E C 2.213 178.866 176.600 0.087 0.000 0.992 6 E CA 3.212 59.670 56.400 0.097 0.000 0.804 6 E CB -0.356 29.371 29.700 0.046 0.000 0.741 6 E HN 0.374 8.768 8.360 0.126 0.041 0.458 7 Q N -0.818 119.060 119.800 0.130 0.000 2.016 7 Q HA -0.278 3.988 4.340 -0.124 0.000 0.200 7 Q C 2.308 178.325 176.000 0.028 0.000 0.978 7 Q CA 3.132 58.913 55.803 -0.035 0.000 0.833 7 Q CB -0.269 28.369 28.738 -0.166 0.000 0.895 7 Q HN -0.345 7.922 8.270 0.198 0.121 0.427 8 F N 0.118 120.229 119.950 0.268 0.000 2.161 8 F HA -0.296 4.505 4.527 0.457 0.000 0.300 8 F C 1.703 177.559 175.800 0.094 0.000 1.089 8 F CA 2.824 61.053 58.000 0.381 0.000 1.282 8 F CB -0.075 39.246 39.000 0.534 0.000 1.010 8 F HN -0.729 8.061 8.300 0.818 0.000 0.485 9 T N 1.691 116.254 114.554 0.016 0.000 2.732 9 T HA -0.328 3.744 4.350 -0.462 0.000 0.261 9 T C 1.878 176.495 174.700 -0.137 0.000 1.040 9 T CA 5.458 67.453 62.100 -0.174 0.000 1.145 9 T CB -0.270 68.591 68.868 -0.011 0.000 0.866 9 T HN 0.218 8.569 8.240 0.205 0.011 0.427 10 T N 3.468 117.989 114.554 -0.055 0.000 2.803 10 T HA -0.365 3.967 4.350 -0.029 0.000 0.269 10 T C 1.894 176.549 174.700 -0.076 0.000 1.052 10 T CA 4.151 66.221 62.100 -0.051 0.000 1.136 10 T CB -0.469 68.371 68.868 -0.046 0.000 0.864 10 T HN 0.199 8.314 8.240 -0.014 0.116 0.467 11 K N 0.943 121.279 120.400 -0.107 0.000 2.044 11 K HA -0.106 4.167 4.320 -0.079 0.000 0.204 11 K C 2.375 178.919 176.600 -0.094 0.000 1.049 11 K CA 2.381 58.612 56.287 -0.094 0.000 0.945 11 K CB 0.120 32.568 32.500 -0.087 0.000 0.724 11 K HN -0.181 7.987 8.250 -0.107 0.018 0.440 12 L N -1.325 119.766 121.223 -0.220 0.000 2.083 12 L HA -0.390 3.865 4.340 -0.143 0.000 0.209 12 L C 2.332 179.165 176.870 -0.061 0.000 1.083 12 L CA 3.012 57.692 54.840 -0.267 0.000 0.752 12 L CB -0.240 41.338 42.059 -0.801 0.000 0.899 12 L HN -0.040 7.903 8.230 -0.301 0.106 0.433 13 N N -2.577 116.101 118.700 -0.036 0.000 2.331 13 N HA -0.112 4.732 4.740 0.172 0.000 0.180 13 N C 0.224 175.759 175.510 0.041 0.000 1.019 13 N CA 2.669 55.764 53.050 0.075 0.000 0.881 13 N CB 0.537 39.065 38.487 0.069 0.000 0.972 13 N HN 0.053 8.351 8.380 -0.113 0.014 0.435 14 T N -6.918 107.640 114.554 0.007 0.000 3.214 14 T HA 0.050 4.408 4.350 0.013 0.000 0.264 14 T C -0.599 174.106 174.700 0.010 0.000 1.012 14 T CA -1.443 60.660 62.100 0.005 0.000 0.901 14 T CB -0.160 68.701 68.868 -0.011 0.000 1.070 14 T HN -0.914 7.167 8.240 -0.018 0.148 0.561 15 L N 2.937 124.175 121.223 0.024 0.000 2.410 15 L HA -0.178 4.179 4.340 0.029 0.000 0.273 15 L C -1.151 175.743 176.870 0.040 0.000 1.144 15 L CA 0.553 55.416 54.840 0.039 0.000 0.863 15 L CB 0.276 42.375 42.059 0.066 0.000 1.140 15 L HN -0.861 7.206 8.230 0.031 0.181 0.463 16 E N 3.921 124.137 120.200 0.027 0.000 2.249 16 E HA 0.135 4.497 4.350 0.021 0.000 0.263 16 E C -1.228 175.378 176.600 0.011 0.000 0.950 16 E CA -1.659 54.751 56.400 0.017 0.000 0.827 16 E CB 2.280 31.982 29.700 0.003 0.000 1.220 16 E HN -0.375 7.999 8.360 0.023 0.000 0.411 17 D N 1.091 121.491 120.400 -0.001 0.000 2.470 17 D HA 0.037 4.664 4.640 -0.023 0.000 0.226 17 D C -1.172 175.101 176.300 -0.045 0.000 1.196 17 D CA 0.566 54.552 54.000 -0.023 0.000 0.979 17 D CB -0.888 39.898 40.800 -0.023 0.000 1.059 17 D HN 0.218 8.588 8.370 -0.000 0.000 0.515 18 S N 2.770 118.438 115.700 -0.053 0.000 2.537 18 S HA 0.193 4.624 4.470 -0.064 0.000 0.270 18 S C 0.451 175.003 174.600 -0.079 0.000 1.142 18 S CA -0.653 57.511 58.200 -0.059 0.000 0.870 18 S CB 1.531 64.709 63.200 -0.038 0.000 1.112 18 S HN -0.599 7.683 8.310 -0.047 0.000 0.466 19 Q N 5.002 124.750 119.800 -0.086 0.000 2.124 19 Q HA -0.283 3.977 4.340 -0.134 0.000 0.202 19 Q C 1.935 177.881 176.000 -0.090 0.000 0.977 19 Q CA 3.448 59.190 55.803 -0.102 0.000 0.850 19 Q CB 0.097 28.784 28.738 -0.085 0.000 0.901 19 Q HN 0.649 8.874 8.270 -0.075 0.000 0.429 20 E N -0.518 119.647 120.200 -0.060 0.000 2.158 20 E HA -0.174 4.148 4.350 -0.047 0.000 0.191 20 E C 2.209 178.789 176.600 -0.033 0.000 0.982 20 E CA 2.265 58.639 56.400 -0.043 0.000 0.823 20 E CB -0.246 29.438 29.700 -0.027 0.000 0.766 20 E HN -0.347 7.969 8.360 -0.052 0.013 0.468 21 S N 0.590 116.272 115.700 -0.030 0.000 2.348 21 S HA -0.251 4.218 4.470 -0.001 0.000 0.221 21 S C 2.023 176.623 174.600 -0.001 0.000 1.033 21 S CA 3.046 61.241 58.200 -0.010 0.000 1.010 21 S CB -0.418 62.778 63.200 -0.006 0.000 0.891 21 S HN -0.204 7.995 8.310 -0.037 0.089 0.442 22 I N 0.174 120.726 120.570 -0.030 0.000 2.163 22 I HA -0.416 3.773 4.170 0.032 0.000 0.243 22 I C 1.895 177.981 176.117 -0.051 0.000 1.085 22 I CA 2.416 63.697 61.300 -0.033 0.000 1.347 22 I CB -1.499 36.442 38.000 -0.098 0.000 1.044 22 I HN -0.278 7.900 8.210 -0.053 0.000 0.408 23 S N -0.268 115.369 115.700 -0.105 0.000 2.383 23 S HA -0.365 4.047 4.470 -0.096 0.000 0.227 23 S C 2.152 176.771 174.600 0.032 0.000 1.026 23 S CA 3.628 61.785 58.200 -0.071 0.000 0.981 23 S CB -0.353 62.798 63.200 -0.082 0.000 0.818 23 S HN -0.540 7.699 8.310 -0.118 0.000 0.472 24 S N 2.216 117.935 115.700 0.032 0.000 2.359 24 S HA -0.364 4.144 4.470 0.063 0.000 0.223 24 S C 1.875 176.548 174.600 0.122 0.000 1.039 24 S CA 3.428 61.664 58.200 0.062 0.000 1.042 24 S CB -0.024 63.196 63.200 0.034 0.000 0.915 24 S HN 0.070 8.202 8.310 0.005 0.181 0.439 25 A N -0.331 122.573 122.820 0.140 0.000 1.930 25 A HA -0.059 4.431 4.320 0.283 0.000 0.215 25 A C 2.008 179.773 177.584 0.302 0.000 1.176 25 A CA 2.613 54.801 52.037 0.251 0.000 0.632 25 A CB -0.524 18.622 19.000 0.242 0.000 0.819 25 A HN -0.275 7.935 8.150 0.100 0.000 0.445 26 S N 0.545 116.363 115.700 0.196 0.000 2.365 26 S HA -0.466 4.094 4.470 0.149 0.000 0.225 26 S C 2.222 176.913 174.600 0.151 0.000 1.039 26 S CA 4.256 62.556 58.200 0.167 0.000 1.033 26 S CB -0.125 63.192 63.200 0.195 0.000 0.887 26 S HN 0.180 8.469 8.310 0.144 0.107 0.447 27 K N 0.829 121.326 120.400 0.162 0.000 2.063 27 K HA -0.328 4.050 4.320 0.096 0.000 0.208 27 K C 2.039 178.745 176.600 0.178 0.000 1.048 27 K CA 3.423 59.795 56.287 0.141 0.000 0.928 27 K CB -0.227 32.353 32.500 0.134 0.000 0.713 27 K HN 0.078 8.421 8.250 0.155 0.000 0.442 28 W N -1.602 119.733 121.300 0.058 0.000 2.381 28 W HA -0.226 4.465 4.660 0.050 0.000 0.301 28 W C 2.201 178.737 176.519 0.028 0.000 1.205 28 W CA 2.913 60.295 57.345 0.061 0.000 1.285 28 W CB -0.146 29.381 29.460 0.113 0.000 1.133 28 W HN -0.879 7.441 8.180 0.394 0.096 0.521 29 L N -1.128 120.111 121.223 0.027 0.000 2.141 29 L HA -0.450 3.612 4.340 -0.463 0.000 0.209 29 L C 2.186 178.982 176.870 -0.124 0.000 1.094 29 L CA 2.783 57.519 54.840 -0.173 0.000 0.763 29 L CB -0.259 41.786 42.059 -0.023 0.000 0.908 29 L HN 0.077 8.376 8.230 0.250 0.080 0.437 30 L N -1.711 119.464 121.223 -0.080 0.000 2.187 30 L HA -0.199 4.077 4.340 -0.107 0.000 0.213 30 L C 0.854 177.733 176.870 0.015 0.000 1.100 30 L CA 2.428 57.237 54.840 -0.052 0.000 0.765 30 L CB -0.764 41.270 42.059 -0.041 0.000 0.904 30 L HN 0.188 8.289 8.230 -0.028 0.112 0.437 31 L N -4.967 116.205 121.223 -0.086 0.000 2.653 31 L HA 0.007 4.358 4.340 0.018 0.000 0.232 31 L C 0.485 177.231 176.870 -0.207 0.000 1.169 31 L CA 0.252 55.034 54.840 -0.098 0.000 0.951 31 L CB -0.556 41.410 42.059 -0.155 0.000 1.181 31 L HN -0.802 7.195 8.230 -0.152 0.142 0.460 32 Q N -1.797 117.893 119.800 -0.184 0.000 2.186 32 Q HA 0.301 4.391 4.340 -0.555 -0.083 0.241 32 Q C 0.691 176.543 176.000 -0.247 0.000 0.849 32 Q CA -1.852 53.738 55.803 -0.354 0.000 1.053 32 Q CB -0.741 27.705 28.738 -0.487 0.000 1.146 32 Q HN 0.008 8.049 8.270 -0.034 0.208 0.475 33 Y N -0.535 119.655 120.300 -0.183 0.000 2.315 33 Y HA -0.441 3.715 4.550 -0.657 0.000 0.288 33 Y C 0.600 176.242 175.900 -0.429 0.000 1.154 33 Y CA 2.495 60.401 58.100 -0.322 0.000 1.229 33 Y CB -0.891 37.513 38.460 -0.094 0.000 0.980 33 Y HN -0.374 8.065 8.280 0.396 0.079 0.540 34 R N -2.939 116.877 120.500 -1.140 0.000 2.153 34 R HA -0.174 3.650 4.340 -0.860 0.000 0.218 34 R C 0.575 176.543 176.300 -0.553 0.000 1.072 34 R CA 1.907 57.465 56.100 -0.902 0.000 0.990 34 R CB -0.151 29.647 30.300 -0.837 0.000 0.889 34 R HN -0.042 7.519 8.270 -1.115 0.040 0.452 35 D N -0.395 119.690 120.400 -0.525 0.000 2.889 35 D HA 0.248 4.696 4.640 -0.320 0.000 0.243 35 D C -0.491 175.512 176.300 -0.494 0.000 1.270 35 D CA -0.104 53.654 54.000 -0.403 0.000 0.838 35 D CB -0.226 40.383 40.800 -0.319 0.000 1.040 35 D HN -0.427 7.452 8.370 -0.572 0.148 0.480 36 A N 2.167 124.617 122.820 -0.617 0.000 1.849 36 A HA -0.206 3.440 4.320 -1.123 0.000 0.217 36 A C -0.697 176.592 177.584 -0.493 0.000 1.202 36 A CA 5.198 56.794 52.037 -0.736 0.000 0.629 36 A CB -2.333 16.295 19.000 -0.620 0.000 0.834 36 A HN -0.128 7.578 8.150 -0.577 0.097 0.447 37 P HA -0.149 4.146 4.420 -0.208 0.000 0.219 37 P C 1.610 178.807 177.300 -0.171 0.000 1.150 37 P CA 1.998 64.968 63.100 -0.217 0.000 0.814 37 P CB -0.545 31.062 31.700 -0.155 0.000 0.787 38 K N -0.952 119.342 120.400 -0.176 0.000 2.002 38 K HA -0.227 4.064 4.320 -0.049 0.000 0.209 38 K C 2.347 178.904 176.600 -0.071 0.000 1.048 38 K CA 3.156 59.384 56.287 -0.098 0.000 0.930 38 K CB -0.817 31.625 32.500 -0.096 0.000 0.714 38 K HN -0.247 7.870 8.250 -0.221 0.000 0.438 39 V N -0.907 118.898 119.914 -0.182 0.000 2.343 39 V HA -0.495 3.577 4.120 -0.079 0.000 0.247 39 V C 1.631 177.704 176.094 -0.034 0.000 1.051 39 V CA 4.380 66.578 62.300 -0.170 0.000 1.036 39 V CB -0.475 31.146 31.823 -0.336 0.000 0.654 39 V HN 0.305 8.220 8.190 -0.268 0.114 0.451 40 A N -1.196 121.450 122.820 -0.291 0.000 1.902 40 A HA -0.332 3.873 4.320 -0.192 0.000 0.217 40 A C 2.132 179.811 177.584 0.158 0.000 1.181 40 A CA 3.371 55.295 52.037 -0.188 0.000 0.623 40 A CB -0.936 17.860 19.000 -0.340 0.000 0.818 40 A HN -0.373 7.528 8.150 -0.399 0.009 0.443 41 E N -0.990 119.261 120.200 0.085 0.000 2.028 41 E HA -0.407 4.016 4.350 0.122 0.000 0.191 41 E C 2.126 178.852 176.600 0.209 0.000 0.988 41 E CA 3.103 59.578 56.400 0.124 0.000 0.799 41 E CB 0.047 29.785 29.700 0.063 0.000 0.755 41 E HN -0.171 8.186 8.360 -0.004 0.000 0.447 42 M N -0.126 119.626 119.600 0.253 0.000 2.086 42 M HA -0.371 4.260 4.480 0.251 0.000 0.261 42 M C 1.944 178.516 176.300 0.453 0.000 1.067 42 M CA 3.943 59.440 55.300 0.329 0.000 1.116 42 M CB 0.134 32.959 32.600 0.375 0.000 1.348 42 M HN -0.158 8.255 8.290 0.205 0.000 0.407 43 W N -0.847 120.716 121.300 0.438 0.000 2.335 43 W HA -0.541 4.393 4.660 0.456 0.000 0.311 43 W C 1.552 178.304 176.519 0.389 0.000 1.213 43 W CA 4.716 62.369 57.345 0.512 0.000 1.274 43 W CB -0.035 29.859 29.460 0.724 0.000 1.148 43 W HN 0.335 8.846 8.180 0.737 0.111 0.498 44 K N -0.646 120.038 120.400 0.473 0.000 1.973 44 K HA -0.524 3.820 4.320 0.039 0.000 0.212 44 K C 2.259 178.889 176.600 0.050 0.000 1.047 44 K CA 3.664 60.070 56.287 0.199 0.000 0.937 44 K CB -0.314 32.347 32.500 0.267 0.000 0.721 44 K HN -0.145 8.476 8.250 0.619 0.000 0.440 45 E N -2.235 118.035 120.200 0.116 0.000 2.219 45 E HA -0.360 4.009 4.350 0.033 0.000 0.198 45 E C 2.499 179.129 176.600 0.050 0.000 0.998 45 E CA 2.771 59.215 56.400 0.072 0.000 0.818 45 E CB -0.259 29.501 29.700 0.100 0.000 0.741 45 E HN -0.351 8.112 8.360 0.173 0.000 0.477 46 Y N -0.565 119.702 120.300 -0.055 0.000 2.286 46 Y HA -0.289 4.224 4.550 -0.061 0.000 0.293 46 Y C 1.831 177.610 175.900 -0.202 0.000 1.124 46 Y CA 2.800 60.837 58.100 -0.105 0.000 1.178 46 Y CB 0.462 38.865 38.460 -0.094 0.000 1.010 46 Y HN -0.137 8.136 8.280 0.215 0.136 0.536 47 M N -3.439 115.982 119.600 -0.300 0.000 2.419 47 M HA -0.205 3.984 4.480 -0.484 0.000 0.264 47 M C 0.470 176.586 176.300 -0.307 0.000 1.082 47 M CA 1.732 56.767 55.300 -0.442 0.000 1.119 47 M CB 0.384 32.559 32.600 -0.709 0.000 1.398 47 M HN -0.213 7.753 8.290 -0.215 0.195 0.453 48 L N -4.217 116.877 121.223 -0.215 0.000 2.851 48 L HA 0.038 4.296 4.340 -0.138 0.000 0.237 48 L C -0.774 176.019 176.870 -0.128 0.000 1.257 48 L CA -0.827 53.930 54.840 -0.139 0.000 1.061 48 L CB -1.236 40.774 42.059 -0.082 0.000 1.372 48 L HN -0.474 7.517 8.230 -0.185 0.128 0.493 49 R N -0.566 119.819 120.500 -0.192 0.000 2.732 49 R HA 0.344 4.618 4.340 -0.109 0.000 0.278 49 R C -1.675 174.533 176.300 -0.153 0.000 0.976 49 R CA -2.544 53.456 56.100 -0.167 0.000 0.963 49 R CB 1.349 31.520 30.300 -0.216 0.000 1.150 49 R HN -1.062 6.941 8.270 -0.273 0.103 0.478 50 P HA 0.002 4.383 4.420 -0.065 0.000 0.216 50 P C 0.192 177.439 177.300 -0.088 0.000 1.153 50 P CA 1.846 64.900 63.100 -0.077 0.000 0.844 50 P CB 0.362 32.032 31.700 -0.050 0.000 0.787 51 S N -0.673 114.967 115.700 -0.100 0.000 2.365 51 S HA -0.272 4.161 4.470 -0.062 0.000 0.225 51 S C 0.719 175.246 174.600 -0.122 0.000 1.039 51 S CA 1.591 59.736 58.200 -0.093 0.000 1.033 51 S CB -0.144 63.006 63.200 -0.083 0.000 0.887 51 S HN -0.498 7.753 8.310 -0.099 0.000 0.447 52 V N 2.586 122.367 119.914 -0.222 0.000 2.540 52 V HA -0.262 3.742 4.120 -0.195 0.000 0.297 52 V C -0.877 175.147 176.094 -0.116 0.000 1.024 52 V CA 1.517 63.669 62.300 -0.247 0.000 1.105 52 V CB 0.056 31.575 31.823 -0.506 0.000 0.938 52 V HN -0.245 7.777 8.190 -0.278 0.002 0.482 53 N N 5.677 124.343 118.700 -0.056 0.000 2.476 53 N HA 0.123 4.848 4.740 -0.024 0.000 0.287 53 N C 1.508 177.032 175.510 0.024 0.000 1.262 53 N CA -0.395 52.641 53.050 -0.023 0.000 0.980 53 N CB 1.400 39.869 38.487 -0.030 0.000 1.163 53 N HN -0.173 8.178 8.380 -0.049 0.000 0.592 54 T N -0.499 114.037 114.554 -0.030 0.000 2.708 54 T HA -0.384 4.068 4.350 0.170 0.000 0.266 54 T C 1.618 176.267 174.700 -0.086 0.000 1.037 54 T CA 4.786 66.792 62.100 -0.156 0.000 1.146 54 T CB 0.131 68.659 68.868 -0.566 0.000 0.865 54 T HN 0.147 8.347 8.240 -0.067 0.000 0.435 55 R N 0.479 120.932 120.500 -0.079 0.000 2.094 55 R HA -0.458 3.870 4.340 -0.020 0.000 0.239 55 R C 1.821 178.177 176.300 0.093 0.000 1.137 55 R CA 4.540 60.638 56.100 -0.004 0.000 0.943 55 R CB -0.158 30.135 30.300 -0.012 0.000 0.850 55 R HN 0.301 8.512 8.270 -0.099 0.000 0.433 56 R N -2.573 117.979 120.500 0.088 0.000 2.103 56 R HA -0.309 4.111 4.340 0.134 0.000 0.242 56 R C 2.479 178.894 176.300 0.192 0.000 1.142 56 R CA 3.030 59.209 56.100 0.131 0.000 0.960 56 R CB -0.798 29.562 30.300 0.099 0.000 0.858 56 R HN 0.254 8.553 8.270 0.049 0.000 0.439 57 K N 0.626 121.153 120.400 0.212 0.000 2.001 57 K HA -0.202 4.199 4.320 0.134 0.000 0.208 57 K C 2.461 179.271 176.600 0.350 0.000 1.048 57 K CA 3.236 59.673 56.287 0.249 0.000 0.932 57 K CB -0.156 32.534 32.500 0.316 0.000 0.715 57 K HN -0.564 7.714 8.250 0.191 0.087 0.437 58 L N -0.117 121.402 121.223 0.494 0.000 2.043 58 L HA -0.349 4.288 4.340 0.494 0.000 0.212 58 L C 1.897 179.011 176.870 0.407 0.000 1.075 58 L CA 3.335 58.453 54.840 0.463 0.000 0.752 58 L CB -0.565 41.717 42.059 0.372 0.000 0.891 58 L HN 0.225 8.770 8.230 0.525 0.000 0.432 59 L N -3.367 118.051 121.223 0.326 0.000 2.027 59 L HA -0.351 4.196 4.340 0.345 0.000 0.206 59 L C 2.150 179.224 176.870 0.340 0.000 1.074 59 L CA 2.687 57.710 54.840 0.304 0.000 0.745 59 L CB -0.769 41.406 42.059 0.193 0.000 0.898 59 L HN 0.032 8.420 8.230 0.271 0.005 0.433 60 G N -0.887 108.126 108.800 0.356 0.000 2.469 60 G HA2 -0.418 3.831 3.960 0.482 0.000 0.219 60 G HA3 -0.418 3.880 3.960 0.563 0.000 0.219 60 G C 1.012 176.248 174.900 0.560 0.000 1.150 60 G CA 2.107 47.515 45.100 0.513 0.000 0.763 60 G HN -0.033 8.382 8.290 0.315 0.064 0.561 61 L N 0.656 122.150 121.223 0.451 0.000 2.042 61 L HA -0.395 4.183 4.340 0.396 0.000 0.210 61 L C 1.947 178.856 176.870 0.064 0.000 1.076 61 L CA 3.167 58.169 54.840 0.270 0.000 0.749 61 L CB -0.047 42.080 42.059 0.113 0.000 0.893 61 L HN -0.040 8.417 8.230 0.391 0.007 0.432 62 Y N -2.873 117.506 120.300 0.131 0.000 2.242 62 Y HA -0.357 4.229 4.550 0.060 0.000 0.291 62 Y C 2.131 178.059 175.900 0.046 0.000 1.137 62 Y CA 3.992 62.137 58.100 0.075 0.000 1.181 62 Y CB -0.435 38.069 38.460 0.073 0.000 0.989 62 Y HN -0.943 7.456 8.280 0.328 0.078 0.527 63 L N 1.679 123.033 121.223 0.218 0.000 1.988 63 L HA -0.302 4.121 4.340 0.137 0.000 0.207 63 L C 1.784 178.628 176.870 -0.043 0.000 1.071 63 L CA 3.132 58.052 54.840 0.133 0.000 0.744 63 L CB 0.227 42.409 42.059 0.205 0.000 0.893 63 L HN 0.026 8.318 8.230 0.277 0.105 0.433 64 M N -2.156 117.292 119.600 -0.253 0.000 2.213 64 M HA -0.407 3.574 4.480 -0.831 0.000 0.263 64 M C 1.956 177.884 176.300 -0.620 0.000 1.062 64 M CA 3.358 58.172 55.300 -0.810 0.000 1.105 64 M CB -0.917 30.706 32.600 -1.629 0.000 1.385 64 M HN 0.215 8.436 8.290 -0.115 0.000 0.417 65 N N 0.012 118.525 118.700 -0.312 0.000 2.106 65 N HA -0.327 4.265 4.740 -0.247 0.000 0.188 65 N C 1.843 177.269 175.510 -0.139 0.000 1.029 65 N CA 3.093 56.024 53.050 -0.199 0.000 0.848 65 N CB -0.250 38.172 38.487 -0.108 0.000 1.007 65 N HN -0.159 7.992 8.380 -0.208 0.105 0.423 66 H N 0.681 119.675 119.070 -0.126 0.000 2.387 66 H HA -0.229 4.281 4.556 -0.076 0.000 0.299 66 H C 2.440 177.669 175.328 -0.166 0.000 1.090 66 H CA 3.951 59.942 56.048 -0.095 0.000 1.332 66 H CB 0.108 29.855 29.762 -0.025 0.000 1.386 66 H HN -0.332 8.008 8.280 0.099 0.000 0.516 67 V N -0.188 119.622 119.914 -0.173 0.000 2.270 67 V HA -0.495 3.479 4.120 -0.242 0.000 0.245 67 V C 1.683 177.497 176.094 -0.468 0.000 1.043 67 V CA 4.703 66.808 62.300 -0.324 0.000 1.014 67 V CB -0.410 31.182 31.823 -0.386 0.000 0.645 67 V HN -0.172 7.944 8.190 -0.124 0.000 0.447 68 V N -0.666 118.966 119.914 -0.471 0.000 2.287 68 V HA -0.565 3.311 4.120 -0.407 0.000 0.248 68 V C 2.268 178.189 176.094 -0.289 0.000 1.053 68 V CA 4.161 66.244 62.300 -0.361 0.000 1.027 68 V CB -0.943 30.728 31.823 -0.252 0.000 0.646 68 V HN -0.220 7.682 8.190 -0.481 0.000 0.447 69 Q N -2.163 117.460 119.800 -0.295 0.000 2.152 69 Q HA -0.382 3.814 4.340 -0.240 0.000 0.206 69 Q C 3.104 178.952 176.000 -0.252 0.000 0.985 69 Q CA 3.082 58.728 55.803 -0.262 0.000 0.863 69 Q CB -0.380 28.207 28.738 -0.250 0.000 0.904 69 Q HN -0.244 7.846 8.270 -0.300 0.000 0.422 70 Q N -1.807 117.809 119.800 -0.308 0.000 2.172 70 Q HA -0.167 4.034 4.340 -0.231 0.000 0.200 70 Q C 2.204 178.098 176.000 -0.176 0.000 0.964 70 Q CA 2.322 57.972 55.803 -0.256 0.000 0.855 70 Q CB 0.030 28.596 28.738 -0.287 0.000 0.918 70 Q HN -0.562 7.382 8.270 -0.364 0.107 0.444 71 A N 0.342 123.054 122.820 -0.181 0.000 1.948 71 A HA -0.374 3.919 4.320 -0.044 0.000 0.220 71 A C 1.513 179.068 177.584 -0.049 0.000 1.177 71 A CA 3.561 55.553 52.037 -0.074 0.000 0.636 71 A CB -1.009 17.991 19.000 0.000 0.000 0.815 71 A HN -0.074 7.790 8.150 -0.250 0.136 0.449 72 K N -2.615 117.736 120.400 -0.082 0.000 2.152 72 K HA -0.275 4.016 4.320 -0.049 0.000 0.206 72 K C 2.865 179.427 176.600 -0.064 0.000 1.048 72 K CA 2.647 58.892 56.287 -0.070 0.000 0.933 72 K CB -0.403 32.042 32.500 -0.092 0.000 0.721 72 K HN -0.472 7.692 8.250 -0.117 0.016 0.447 73 G N -2.166 106.587 108.800 -0.077 0.000 2.511 73 G HA2 -0.128 3.795 3.960 -0.061 0.000 0.217 73 G HA3 -0.128 3.787 3.960 -0.075 0.000 0.217 73 G C 0.502 175.364 174.900 -0.063 0.000 1.133 73 G CA 1.119 46.178 45.100 -0.069 0.000 0.792 73 G HN 0.070 8.153 8.290 -0.095 0.149 0.539 74 Q N -2.122 117.641 119.800 -0.062 0.000 2.189 74 Q HA 0.196 4.489 4.340 -0.077 0.000 0.221 74 Q C -1.229 174.736 176.000 -0.060 0.000 0.848 74 Q CA -1.967 53.794 55.803 -0.070 0.000 1.007 74 Q CB -0.536 28.152 28.738 -0.083 0.000 1.116 74 Q HN -0.525 7.532 8.270 -0.060 0.177 0.481 75 K N -3.603 116.772 120.400 -0.042 0.000 3.419 75 K HA -0.448 3.858 4.320 -0.024 0.000 0.272 75 K C -1.342 175.253 176.600 -0.008 0.000 0.973 75 K CA 0.905 57.175 56.287 -0.028 0.000 0.749 75 K CB -3.125 29.353 32.500 -0.036 0.000 1.403 75 K HN -0.515 7.624 8.250 -0.044 0.084 0.456 76 I N -2.396 118.188 120.570 0.022 0.000 2.436 76 I HA 0.189 4.394 4.170 0.058 0.000 0.289 76 I C -0.991 175.176 176.117 0.083 0.000 1.010 76 I CA -0.685 60.661 61.300 0.077 0.000 1.098 76 I CB 1.585 39.695 38.000 0.183 0.000 1.266 76 I HN -0.479 7.739 8.210 0.012 0.000 0.434 77 I N 4.035 124.643 120.570 0.063 0.000 4.312 77 I HA -0.106 4.104 4.170 0.067 0.000 0.324 77 I C 1.052 177.207 176.117 0.064 0.000 1.298 77 I CA 1.059 62.395 61.300 0.059 0.000 1.231 77 I CB 1.327 39.346 38.000 0.032 0.000 1.152 77 I HN 0.453 8.691 8.210 0.047 0.000 0.421 78 Q N 0.873 120.681 119.800 0.013 0.000 2.234 78 Q HA -0.310 4.001 4.340 -0.047 0.000 0.206 78 Q C 2.297 178.257 176.000 -0.068 0.000 0.980 78 Q CA 3.113 58.875 55.803 -0.069 0.000 0.869 78 Q CB -0.775 27.860 28.738 -0.171 0.000 0.912 78 Q HN 0.302 8.578 8.270 0.010 0.000 0.436 79 F N -0.969 118.984 119.950 0.004 0.000 2.163 79 F HA -0.348 4.143 4.527 -0.059 0.000 0.297 79 F C 1.886 177.780 175.800 0.158 0.000 1.094 79 F CA 3.690 61.717 58.000 0.044 0.000 1.290 79 F CB -0.702 38.352 39.000 0.089 0.000 1.017 79 F HN 0.088 8.456 8.300 0.159 0.028 0.483 80 Q N -1.470 118.531 119.800 0.335 0.000 2.079 80 Q HA -0.457 4.140 4.340 0.428 0.000 0.200 80 Q C 1.583 177.837 176.000 0.424 0.000 0.974 80 Q CA 3.614 59.624 55.803 0.346 0.000 0.840 80 Q CB -0.400 28.419 28.738 0.135 0.000 0.898 80 Q HN -0.336 8.012 8.270 0.266 0.082 0.430 81 D N -2.379 118.154 120.400 0.221 0.000 2.183 81 D HA -0.156 4.580 4.640 0.161 0.000 0.203 81 D C 2.792 179.138 176.300 0.077 0.000 0.969 81 D CA 3.149 57.230 54.000 0.134 0.000 0.842 81 D CB 0.182 41.019 40.800 0.061 0.000 0.957 81 D HN -0.284 8.185 8.370 0.165 0.000 0.484 82 S N 0.848 116.570 115.700 0.038 0.000 2.345 82 S HA -0.172 4.249 4.470 -0.081 0.000 0.219 82 S C 2.194 176.769 174.600 -0.042 0.000 1.031 82 S CA 3.692 61.840 58.200 -0.087 0.000 0.984 82 S CB 0.295 63.329 63.200 -0.277 0.000 0.874 82 S HN -0.191 7.972 8.310 0.060 0.183 0.451 83 F N -1.197 118.838 119.950 0.141 0.000 2.558 83 F HA -0.149 4.413 4.527 0.058 0.000 0.298 83 F C 1.132 176.933 175.800 0.001 0.000 1.119 83 F CA 2.132 60.188 58.000 0.093 0.000 1.451 83 F CB -0.132 38.923 39.000 0.091 0.000 1.091 83 F HN 0.332 8.666 8.300 0.244 0.113 0.563 84 G N -3.665 105.223 108.800 0.146 0.000 2.411 84 G HA2 -0.061 3.124 3.960 -1.293 0.000 0.213 84 G HA3 -0.061 3.792 3.960 -0.364 -0.111 0.213 84 G C -0.048 174.700 174.900 -0.253 0.000 1.166 84 G CA 0.924 45.739 45.100 -0.474 0.000 0.802 84 G HN -0.221 8.036 8.290 0.301 0.214 0.533 85 K N 0.175 120.538 120.400 -0.062 0.000 2.283 85 K HA -0.144 4.143 4.320 -0.055 0.000 0.202 85 K C 0.969 177.567 176.600 -0.004 0.000 1.048 85 K CA 2.303 58.569 56.287 -0.034 0.000 0.948 85 K CB -0.240 32.256 32.500 -0.007 0.000 0.742 85 K HN -0.409 7.842 8.250 0.000 0.000 0.458 86 V N -8.169 111.774 119.914 0.050 0.000 3.528 86 V HA 0.386 4.560 4.120 0.090 0.000 0.294 86 V C 0.132 176.333 176.094 0.177 0.000 1.404 86 V CA -1.591 60.790 62.300 0.135 0.000 1.065 86 V CB 0.025 31.996 31.823 0.246 0.000 0.904 86 V HN -0.597 7.584 8.190 0.057 0.042 0.435 87 A N 2.601 125.449 122.820 0.048 0.000 1.854 87 A HA -0.225 4.219 4.320 0.206 0.000 0.214 87 A C 1.243 178.816 177.584 -0.018 0.000 1.192 87 A CA 3.351 55.395 52.037 0.011 0.000 0.611 87 A CB -0.717 18.100 19.000 -0.305 0.000 0.832 87 A HN -0.385 7.529 8.150 -0.058 0.202 0.442 88 A N -3.591 119.178 122.820 -0.085 0.000 1.978 88 A HA -0.417 3.867 4.320 -0.060 0.000 0.220 88 A C 1.062 178.632 177.584 -0.022 0.000 1.170 88 A CA 3.398 55.400 52.037 -0.058 0.000 0.636 88 A CB -0.665 18.295 19.000 -0.067 0.000 0.810 88 A HN -0.288 7.778 8.150 -0.140 0.000 0.448 89 E N -3.101 117.099 120.200 0.001 0.000 2.021 89 E HA -0.273 4.073 4.350 -0.008 0.000 0.189 89 E C 2.265 178.866 176.600 0.001 0.000 0.980 89 E CA 2.471 58.875 56.400 0.006 0.000 0.803 89 E CB -0.119 29.594 29.700 0.022 0.000 0.766 89 E HN -0.398 7.941 8.360 0.009 0.027 0.449 90 V N 0.223 120.161 119.914 0.039 0.000 2.233 90 V HA -0.499 3.580 4.120 -0.067 0.000 0.247 90 V C 2.009 178.074 176.094 -0.048 0.000 1.050 90 V CA 4.773 67.069 62.300 -0.008 0.000 1.010 90 V CB -0.349 31.510 31.823 0.059 0.000 0.637 90 V HN -0.124 8.122 8.190 0.095 0.000 0.444 91 L N -2.251 118.977 121.223 0.009 0.000 2.043 91 L HA -0.373 3.911 4.340 -0.094 0.000 0.212 91 L C 2.477 179.290 176.870 -0.095 0.000 1.075 91 L CA 3.163 57.973 54.840 -0.050 0.000 0.752 91 L CB -1.097 40.956 42.059 -0.009 0.000 0.891 91 L HN 0.393 8.575 8.230 0.080 0.096 0.432 92 G N -3.477 105.288 108.800 -0.058 0.000 2.443 92 G HA2 -0.277 3.651 3.960 -0.052 0.000 0.219 92 G HA3 -0.277 3.756 3.960 -0.036 -0.095 0.219 92 G C 1.518 176.380 174.900 -0.064 0.000 1.131 92 G CA 1.483 46.551 45.100 -0.053 0.000 0.775 92 G HN -0.429 7.835 8.290 -0.036 0.004 0.547 93 R N 0.903 121.357 120.500 -0.077 0.000 2.100 93 R HA -0.076 4.234 4.340 -0.050 0.000 0.220 93 R C 2.332 178.563 176.300 -0.115 0.000 1.091 93 R CA 1.535 57.589 56.100 -0.076 0.000 0.986 93 R CB 0.045 30.302 30.300 -0.072 0.000 0.888 93 R HN -0.136 7.946 8.270 -0.074 0.144 0.444 94 I N -4.195 116.245 120.570 -0.217 0.000 2.716 94 I HA -0.180 3.842 4.170 -0.245 0.000 0.259 94 I C 1.019 176.834 176.117 -0.504 0.000 1.172 94 I CA 2.887 63.936 61.300 -0.418 0.000 1.478 94 I CB -0.351 37.237 38.000 -0.687 0.000 1.104 94 I HN 0.471 8.557 8.210 -0.207 0.000 0.439 95 N N -0.184 118.332 118.700 -0.307 0.000 2.244 95 N HA -0.343 4.277 4.740 -0.199 0.000 0.183 95 N C 1.173 176.673 175.510 -0.017 0.000 1.016 95 N CA 3.067 56.022 53.050 -0.159 0.000 0.866 95 N CB 0.445 38.875 38.487 -0.095 0.000 0.980 95 N HN 0.061 8.173 8.380 -0.243 0.122 0.430 96 Q N -3.205 116.586 119.800 -0.016 0.000 2.212 96 Q HA -0.096 4.267 4.340 0.039 0.000 0.199 96 Q C 1.268 177.310 176.000 0.070 0.000 0.950 96 Q CA 2.104 57.925 55.803 0.030 0.000 0.863 96 Q CB 0.274 29.022 28.738 0.017 0.000 0.944 96 Q HN -0.724 7.494 8.270 -0.055 0.019 0.465 97 E N -1.916 118.336 120.200 0.086 0.000 2.285 97 E HA -0.090 4.319 4.350 0.098 0.000 0.194 97 E C 0.617 177.383 176.600 0.276 0.000 0.997 97 E CA 0.901 57.389 56.400 0.145 0.000 0.845 97 E CB 0.459 30.238 29.700 0.132 0.000 0.782 97 E HN -0.714 7.587 8.360 0.034 0.080 0.491 98 F N 0.687 120.636 119.950 -0.002 0.000 2.459 98 F HA 0.078 4.605 4.527 0.001 0.000 0.346 98 F C -1.686 174.117 175.800 0.004 0.000 1.128 98 F CA -3.144 54.858 58.000 0.004 0.000 1.268 98 F CB -0.710 38.296 39.000 0.011 0.000 1.161 98 F HN -0.422 7.961 8.300 0.339 0.121 0.583 99 P HA 0.251 4.692 4.420 0.035 0.000 0.273 99 P C 0.073 177.409 177.300 0.059 0.000 1.250 99 P CA -0.505 62.614 63.100 0.032 0.000 0.793 99 P CB 1.246 32.924 31.700 -0.036 0.000 1.011 100 R N -1.229 119.294 120.500 0.038 0.000 2.200 100 R HA -0.425 3.947 4.340 0.053 0.000 0.234 100 R C 1.365 177.690 176.300 0.041 0.000 1.127 100 R CA 3.321 59.445 56.100 0.040 0.000 0.989 100 R CB -0.556 29.758 30.300 0.023 0.000 0.869 100 R HN 0.456 8.739 8.270 0.023 0.000 0.459 101 D N -0.587 119.829 120.400 0.026 0.000 2.120 101 D HA -0.130 4.526 4.640 0.026 0.000 0.202 101 D C 1.899 178.226 176.300 0.045 0.000 0.972 101 D CA 2.615 56.629 54.000 0.023 0.000 0.837 101 D CB -0.015 40.784 40.800 -0.001 0.000 0.989 101 D HN 0.195 8.529 8.370 0.014 0.044 0.469 102 L N -0.498 120.753 121.223 0.046 0.000 2.217 102 L HA -0.299 4.098 4.340 0.096 0.000 0.211 102 L C 2.002 178.998 176.870 0.211 0.000 1.107 102 L CA 1.879 56.786 54.840 0.113 0.000 0.783 102 L CB -0.255 41.809 42.059 0.007 0.000 0.919 102 L HN -0.353 7.884 8.230 0.013 0.000 0.442 103 K N -1.019 119.486 120.400 0.174 0.000 2.074 103 K HA -0.383 4.038 4.320 0.168 0.000 0.209 103 K C 2.385 179.046 176.600 0.103 0.000 1.048 103 K CA 4.023 60.394 56.287 0.141 0.000 0.926 103 K CB -0.521 32.038 32.500 0.098 0.000 0.713 103 K HN 0.202 8.507 8.250 0.138 0.028 0.444 104 K N -1.213 119.240 120.400 0.088 0.000 2.057 104 K HA -0.264 4.092 4.320 0.060 0.000 0.206 104 K C 2.374 179.025 176.600 0.085 0.000 1.050 104 K CA 3.155 59.485 56.287 0.071 0.000 0.935 104 K CB -0.158 32.377 32.500 0.058 0.000 0.715 104 K HN -0.616 7.676 8.250 0.085 0.009 0.439 105 K N -1.015 119.451 120.400 0.110 0.000 2.103 105 K HA -0.317 4.080 4.320 0.129 0.000 0.207 105 K C 2.495 179.169 176.600 0.124 0.000 1.048 105 K CA 3.191 59.561 56.287 0.138 0.000 0.930 105 K CB -0.122 32.483 32.500 0.174 0.000 0.716 105 K HN -0.849 7.396 8.250 0.112 0.072 0.444 106 L N -0.767 120.528 121.223 0.121 0.000 2.095 106 L HA -0.219 4.124 4.340 0.006 0.000 0.204 106 L C 0.970 177.853 176.870 0.021 0.000 1.080 106 L CA 2.743 57.616 54.840 0.054 0.000 0.759 106 L CB 0.210 42.304 42.059 0.058 0.000 0.914 106 L HN 0.195 8.508 8.230 0.155 0.011 0.439 107 S N -0.240 115.485 115.700 0.041 0.000 2.374 107 S HA -0.467 4.015 4.470 0.020 0.000 0.227 107 S C 2.058 176.675 174.600 0.028 0.000 1.037 107 S CA 3.745 61.963 58.200 0.030 0.000 1.024 107 S CB -0.007 63.216 63.200 0.038 0.000 0.861 107 S HN 0.279 8.513 8.310 0.063 0.113 0.456 108 R N -1.238 119.284 120.500 0.038 0.000 2.148 108 R HA -0.200 4.160 4.340 0.035 0.000 0.227 108 R C 2.157 178.472 176.300 0.026 0.000 1.103 108 R CA 2.736 58.859 56.100 0.039 0.000 0.983 108 R CB -0.462 29.872 30.300 0.057 0.000 0.874 108 R HN -0.197 8.098 8.270 0.049 0.005 0.451 109 V N 0.124 120.038 119.914 0.000 0.000 2.488 109 V HA -0.293 3.808 4.120 -0.030 0.000 0.246 109 V C 1.478 177.555 176.094 -0.030 0.000 1.046 109 V CA 2.130 64.398 62.300 -0.052 0.000 1.053 109 V CB -0.367 31.340 31.823 -0.193 0.000 0.679 109 V HN -0.419 7.615 8.190 0.004 0.158 0.458 110 V N -0.015 119.894 119.914 -0.008 0.000 2.407 110 V HA -0.546 3.594 4.120 0.034 0.000 0.248 110 V C 2.464 178.579 176.094 0.034 0.000 1.055 110 V CA 4.364 66.676 62.300 0.021 0.000 1.049 110 V CB -0.537 31.298 31.823 0.020 0.000 0.662 110 V HN 0.068 8.167 8.190 -0.009 0.085 0.455 111 N N 0.238 118.952 118.700 0.024 0.000 2.244 111 N HA -0.236 4.522 4.740 0.030 0.000 0.183 111 N C 2.340 177.862 175.510 0.019 0.000 1.016 111 N CA 3.373 56.438 53.050 0.025 0.000 0.866 111 N CB -0.018 38.482 38.487 0.023 0.000 0.980 111 N HN -0.700 7.675 8.380 0.019 0.016 0.430 112 I N -0.049 120.528 120.570 0.012 0.000 2.315 112 I HA -0.438 3.734 4.170 0.004 0.000 0.251 112 I C 1.293 177.400 176.117 -0.016 0.000 1.125 112 I CA 3.296 64.596 61.300 0.000 0.000 1.392 112 I CB -0.476 37.523 38.000 -0.001 0.000 1.065 112 I HN -0.771 7.325 8.210 0.011 0.120 0.424 113 L N -2.320 118.900 121.223 -0.005 0.000 2.127 113 L HA -0.317 3.963 4.340 -0.101 0.000 0.211 113 L C 2.117 178.974 176.870 -0.022 0.000 1.089 113 L CA 2.609 57.434 54.840 -0.026 0.000 0.757 113 L CB -1.654 40.458 42.059 0.089 0.000 0.899 113 L HN -0.541 7.680 8.230 0.017 0.020 0.434 114 K N -4.152 116.254 120.400 0.010 0.000 2.148 114 K HA -0.244 4.085 4.320 0.016 0.000 0.204 114 K C 1.351 177.946 176.600 -0.009 0.000 1.050 114 K CA 2.514 58.807 56.287 0.009 0.000 0.942 114 K CB -0.331 32.181 32.500 0.020 0.000 0.724 114 K HN -0.147 7.974 8.250 0.021 0.141 0.446 115 E N -1.427 118.763 120.200 -0.015 0.000 2.033 115 E HA -0.215 4.127 4.350 -0.014 0.000 0.189 115 E C 1.835 178.412 176.600 -0.037 0.000 0.979 115 E CA 2.168 58.556 56.400 -0.020 0.000 0.802 115 E CB 0.248 29.940 29.700 -0.014 0.000 0.763 115 E HN -0.620 7.596 8.360 -0.012 0.137 0.449 116 R N -4.290 116.175 120.500 -0.059 0.000 2.235 116 R HA -0.061 4.236 4.340 -0.071 0.000 0.213 116 R C -0.265 175.977 176.300 -0.097 0.000 1.059 116 R CA -0.808 55.241 56.100 -0.085 0.000 0.997 116 R CB -0.269 29.960 30.300 -0.118 0.000 0.884 116 R HN -0.315 7.921 8.270 -0.058 0.000 0.462 117 N N -4.587 114.062 118.700 -0.086 0.000 2.756 117 N HA -0.345 4.400 4.740 -0.051 -0.035 0.248 117 N C -0.164 175.266 175.510 -0.133 0.000 1.062 117 N CA 1.360 54.364 53.050 -0.077 0.000 0.696 117 N CB -2.142 36.315 38.487 -0.049 0.000 0.946 117 N HN -0.095 8.096 8.380 -0.070 0.147 0.548 118 I N -2.241 118.178 120.570 -0.252 0.000 2.130 118 I HA -0.325 3.645 4.170 -0.333 0.000 0.234 118 I C -0.124 175.751 176.117 -0.404 0.000 1.067 118 I CA 1.691 62.712 61.300 -0.464 0.000 1.339 118 I CB -0.001 37.462 38.000 -0.896 0.000 1.073 118 I HN -0.583 7.483 8.210 -0.240 0.000 0.405 119 F N -3.438 116.516 119.950 0.007 0.000 2.380 119 F HA 0.064 4.604 4.527 0.021 0.000 0.321 119 F C -0.047 175.759 175.800 0.010 0.000 1.103 119 F CA -0.727 57.282 58.000 0.015 0.000 1.067 119 F CB 0.839 39.851 39.000 0.021 0.000 1.265 119 F HN -0.615 7.365 8.300 -0.534 0.000 0.517 120 S N -0.502 115.328 115.700 0.216 0.000 2.713 120 S HA 0.159 4.681 4.470 0.087 0.000 0.277 120 S C 0.795 175.455 174.600 0.101 0.000 1.168 120 S CA -0.350 57.919 58.200 0.115 0.000 0.994 120 S CB 1.890 65.139 63.200 0.082 0.000 1.054 120 S HN -0.045 8.417 8.310 0.254 0.000 0.555 121 K N 1.727 122.165 120.400 0.063 0.000 2.209 121 K HA -0.319 4.032 4.320 0.052 0.000 0.204 121 K C 1.905 178.528 176.600 0.039 0.000 1.048 121 K CA 2.935 59.250 56.287 0.047 0.000 0.940 121 K CB -0.406 32.114 32.500 0.033 0.000 0.729 121 K HN 0.465 8.747 8.250 0.053 0.000 0.451 122 Q N -3.229 116.594 119.800 0.039 0.000 2.084 122 Q HA -0.244 4.106 4.340 0.018 0.000 0.202 122 Q C 2.246 178.255 176.000 0.015 0.000 0.978 122 Q CA 2.956 58.774 55.803 0.025 0.000 0.844 122 Q CB -0.577 28.176 28.738 0.025 0.000 0.898 122 Q HN 0.465 8.734 8.270 0.045 0.028 0.426 123 V N -0.729 119.200 119.914 0.024 0.000 2.346 123 V HA -0.393 3.697 4.120 -0.049 0.000 0.244 123 V C 1.862 177.937 176.094 -0.031 0.000 1.037 123 V CA 3.263 65.547 62.300 -0.028 0.000 1.029 123 V CB 0.088 31.874 31.823 -0.061 0.000 0.663 123 V HN -0.811 7.413 8.190 0.057 0.000 0.454 124 V N 0.155 120.086 119.914 0.029 0.000 2.332 124 V HA -0.642 3.495 4.120 0.029 0.000 0.248 124 V C 1.364 177.466 176.094 0.013 0.000 1.055 124 V CA 4.825 67.147 62.300 0.036 0.000 1.038 124 V CB -0.548 31.317 31.823 0.070 0.000 0.651 124 V HN 0.047 8.279 8.190 0.070 0.000 0.450 125 N N -1.896 116.812 118.700 0.013 0.000 2.272 125 N HA -0.353 4.393 4.740 0.010 0.000 0.185 125 N C 1.749 177.257 175.510 -0.003 0.000 1.014 125 N CA 3.242 56.297 53.050 0.007 0.000 0.870 125 N CB -0.228 38.264 38.487 0.008 0.000 0.975 125 N HN -0.078 8.208 8.380 0.020 0.107 0.433 126 D N 0.829 121.221 120.400 -0.014 0.000 2.120 126 D HA -0.126 4.505 4.640 -0.015 0.000 0.202 126 D C 1.957 178.242 176.300 -0.025 0.000 0.972 126 D CA 2.675 56.662 54.000 -0.022 0.000 0.837 126 D CB 0.188 40.967 40.800 -0.035 0.000 0.989 126 D HN -0.513 7.685 8.370 -0.016 0.163 0.469 127 I N 0.358 120.909 120.570 -0.032 0.000 2.127 127 I HA -0.579 3.570 4.170 -0.034 0.000 0.241 127 I C 2.094 178.203 176.117 -0.013 0.000 1.075 127 I CA 4.148 65.431 61.300 -0.028 0.000 1.334 127 I CB -0.049 37.934 38.000 -0.028 0.000 1.040 127 I HN -0.563 7.624 8.210 -0.039 0.000 0.405 128 E N -1.520 118.678 120.200 -0.004 0.000 2.049 128 E HA -0.404 3.948 4.350 0.003 0.000 0.198 128 E C 2.852 179.451 176.600 -0.001 0.000 1.007 128 E CA 3.345 59.746 56.400 0.001 0.000 0.809 128 E CB -0.685 29.019 29.700 0.007 0.000 0.749 128 E HN -0.505 7.853 8.360 -0.003 0.000 0.450 129 R N -1.567 118.931 120.500 -0.003 0.000 2.105 129 R HA -0.266 4.074 4.340 -0.001 0.000 0.239 129 R C 2.653 178.950 176.300 -0.005 0.000 1.135 129 R CA 2.382 58.480 56.100 -0.003 0.000 0.967 129 R CB -0.725 29.572 30.300 -0.005 0.000 0.861 129 R HN -0.637 7.631 8.270 -0.004 0.000 0.442 130 S N -0.622 115.073 115.700 -0.009 0.000 2.370 130 S HA -0.270 4.194 4.470 -0.010 0.000 0.226 130 S C 2.067 176.663 174.600 -0.007 0.000 1.033 130 S CA 3.341 61.534 58.200 -0.011 0.000 1.011 130 S CB -0.369 62.821 63.200 -0.018 0.000 0.852 130 S HN -0.329 7.874 8.310 -0.011 0.101 0.457 131 L N -0.553 120.667 121.223 -0.005 0.000 2.109 131 L HA -0.223 4.117 4.340 -0.001 0.000 0.207 131 L C 2.087 178.962 176.870 0.008 0.000 1.086 131 L CA 2.586 57.427 54.840 0.001 0.000 0.760 131 L CB -0.680 41.380 42.059 0.002 0.000 0.910 131 L HN -0.566 7.577 8.230 -0.006 0.083 0.437 132 A N -1.192 121.632 122.820 0.007 0.000 1.948 132 A HA -0.407 3.921 4.320 0.013 0.000 0.220 132 A C 1.905 179.496 177.584 0.011 0.000 1.177 132 A CA 3.022 55.065 52.037 0.009 0.000 0.636 132 A CB -1.097 17.907 19.000 0.006 0.000 0.815 132 A HN 0.003 8.077 8.150 0.004 0.079 0.449 133 A N -2.340 120.484 122.820 0.007 0.000 1.898 133 A HA -0.313 4.010 4.320 0.004 0.000 0.216 133 A C 1.952 179.548 177.584 0.019 0.000 1.181 133 A CA 2.608 54.650 52.037 0.007 0.000 0.620 133 A CB -0.600 18.400 19.000 0.001 0.000 0.819 133 A HN -0.488 7.646 8.150 0.004 0.019 0.442 134 A N -2.907 119.926 122.820 0.022 0.000 2.066 134 A HA -0.154 4.192 4.320 0.043 0.000 0.218 134 A C 1.321 178.933 177.584 0.046 0.000 1.157 134 A CA 1.713 53.771 52.037 0.035 0.000 0.670 134 A CB -0.646 18.370 19.000 0.027 0.000 0.804 134 A HN -0.692 7.384 8.150 0.014 0.082 0.453 135 L N -3.543 117.702 121.223 0.037 0.000 2.187 135 L HA -0.205 4.159 4.340 0.040 0.000 0.213 135 L C 0.076 176.981 176.870 0.057 0.000 1.100 135 L CA 1.827 56.691 54.840 0.040 0.000 0.765 135 L CB 0.327 42.404 42.059 0.030 0.000 0.904 135 L HN -0.450 7.652 8.230 0.028 0.144 0.437 136 E N -3.632 116.605 120.200 0.062 0.000 2.175 136 E HA 0.070 4.477 4.350 0.095 0.000 0.278 136 E C -0.365 176.314 176.600 0.132 0.000 0.969 136 E CA -0.784 55.666 56.400 0.084 0.000 0.796 136 E CB 1.134 30.863 29.700 0.049 0.000 1.104 136 E HN -0.884 7.477 8.360 0.048 0.027 0.395 137 H N 4.705 123.809 119.070 0.057 0.000 2.320 137 H HA -0.102 4.483 4.556 0.048 0.000 0.309 137 H C 0.338 175.734 175.328 0.112 0.000 1.057 137 H CA 0.922 57.009 56.048 0.065 0.000 1.374 137 H CB 0.503 30.295 29.762 0.051 0.000 1.421 137 H HN 0.288 8.708 8.280 0.232 0.000 0.532 138 H N 0.000 118.990 119.070 -0.134 0.000 2.539 138 H HA 0.000 4.357 4.556 -0.332 0.000 0.296 138 H CA 0.000 55.936 56.048 -0.186 0.000 1.023 138 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 138 H HN 0.000 8.410 8.280 0.216 0.000 0.496