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 1q2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPVNPAENFR VLVKQKKASF EEASNQLINH IEQFLDTNET PYFMKSIDCI DATA SEQUENCE RAFREEAIKF SEEQRFNNFL KALQEKVEIK QLNHFWEIVV QDGITLITKE DATA SEQUENCE EASGSSVTAE EAKKFLAPKD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 P HA 0.059 4.479 4.420 -0.000 0.000 0.270 2 P C -0.856 176.443 177.300 -0.002 0.000 1.227 2 P CA -0.515 62.583 63.100 -0.004 0.000 0.788 2 P CB 0.903 32.596 31.700 -0.012 0.000 0.926 3 V N 0.767 120.681 119.914 -0.000 0.000 2.680 3 V HA 0.123 4.244 4.120 0.002 0.000 0.309 3 V C -1.052 175.040 176.094 -0.004 0.000 1.052 3 V CA -0.455 61.846 62.300 0.002 0.000 0.908 3 V CB 1.903 33.731 31.823 0.008 0.000 1.001 3 V HN -0.121 8.070 8.190 0.001 0.000 0.431 4 N N 6.266 124.965 118.700 -0.001 0.000 2.392 4 N HA 0.441 5.173 4.740 -0.013 0.000 0.283 4 N C -1.277 174.240 175.510 0.012 0.000 1.003 4 N CA -3.045 50.005 53.050 -0.001 0.000 0.892 4 N CB 2.530 41.020 38.487 0.004 0.000 1.193 4 N HN 0.238 8.621 8.380 0.004 0.000 0.487 5 P HA -0.218 4.180 4.420 -0.038 0.000 0.218 5 P C 0.266 177.621 177.300 0.093 0.000 1.149 5 P CA 1.799 64.900 63.100 0.002 0.000 0.817 5 P CB 0.208 31.900 31.700 -0.013 0.000 0.785 6 A N -3.115 119.769 122.820 0.107 0.000 1.929 6 A HA -0.279 4.189 4.320 0.247 0.000 0.216 6 A C 2.078 179.776 177.584 0.190 0.000 1.176 6 A CA 2.852 54.999 52.037 0.183 0.000 0.628 6 A CB -1.031 18.051 19.000 0.137 0.000 0.816 6 A HN 0.388 8.563 8.150 0.072 0.019 0.444 7 E N -1.481 118.778 120.200 0.098 0.000 2.047 7 E HA -0.318 4.061 4.350 0.048 0.000 0.191 7 E C 2.585 179.212 176.600 0.044 0.000 0.987 7 E CA 3.403 59.837 56.400 0.055 0.000 0.799 7 E CB -0.224 29.493 29.700 0.028 0.000 0.752 7 E HN 0.116 8.435 8.360 0.074 0.085 0.449 8 N N -0.631 118.104 118.700 0.058 0.000 2.223 8 N HA -0.265 4.486 4.740 0.019 0.000 0.185 8 N C 1.900 177.449 175.510 0.065 0.000 1.016 8 N CA 3.469 56.547 53.050 0.047 0.000 0.863 8 N CB 0.184 38.698 38.487 0.046 0.000 0.983 8 N HN -0.280 8.137 8.380 0.061 0.000 0.429 9 F N 0.950 120.882 119.950 -0.031 0.000 2.128 9 F HA -0.225 4.266 4.527 -0.060 0.000 0.295 9 F C 1.303 177.071 175.800 -0.054 0.000 1.100 9 F CA 3.060 61.026 58.000 -0.057 0.000 1.260 9 F CB 0.172 39.128 39.000 -0.074 0.000 1.009 9 F HN -0.480 7.951 8.300 0.248 0.017 0.476 10 R N -1.797 118.458 120.500 -0.408 0.000 2.105 10 R HA -0.377 3.454 4.340 -0.848 0.000 0.239 10 R C 1.514 177.633 176.300 -0.302 0.000 1.135 10 R CA 3.154 58.971 56.100 -0.473 0.000 0.967 10 R CB -0.046 30.162 30.300 -0.154 0.000 0.861 10 R HN -0.466 7.798 8.270 -0.010 0.000 0.442 11 V N -1.969 117.842 119.914 -0.173 0.000 2.407 11 V HA -0.262 3.798 4.120 -0.101 0.000 0.245 11 V C 2.144 178.170 176.094 -0.114 0.000 1.041 11 V CA 3.170 65.404 62.300 -0.110 0.000 1.040 11 V CB 0.124 31.913 31.823 -0.056 0.000 0.671 11 V HN -0.482 7.615 8.190 -0.127 0.017 0.455 12 L N -0.995 120.158 121.223 -0.117 0.000 2.187 12 L HA -0.283 4.027 4.340 -0.050 0.000 0.213 12 L C 1.680 178.484 176.870 -0.109 0.000 1.100 12 L CA 2.895 57.685 54.840 -0.082 0.000 0.765 12 L CB 0.033 42.070 42.059 -0.036 0.000 0.904 12 L HN -0.221 7.941 8.230 -0.113 0.000 0.437 13 V N -10.518 109.268 119.914 -0.214 0.000 3.649 13 V HA 0.002 4.076 4.120 -0.077 0.000 0.275 13 V C -0.157 175.866 176.094 -0.119 0.000 1.281 13 V CA 0.475 62.675 62.300 -0.168 0.000 1.143 13 V CB -0.102 31.552 31.823 -0.282 0.000 0.892 13 V HN -0.538 7.429 8.190 -0.327 0.027 0.441 14 K N 0.033 120.360 120.400 -0.123 0.000 3.084 14 K HA 0.220 4.495 4.320 -0.074 0.000 0.210 14 K C -0.214 176.348 176.600 -0.062 0.000 1.137 14 K CA -0.721 55.515 56.287 -0.086 0.000 1.010 14 K CB -0.379 32.068 32.500 -0.088 0.000 0.806 14 K HN -0.284 7.672 8.250 -0.143 0.208 0.460 15 Q N -3.189 116.579 119.800 -0.053 0.000 2.580 15 Q HA 0.035 4.354 4.340 -0.036 0.000 0.239 15 Q C 0.656 176.638 176.000 -0.030 0.000 0.873 15 Q CA 1.448 57.228 55.803 -0.038 0.000 0.951 15 Q CB 1.336 30.054 28.738 -0.033 0.000 1.172 15 Q HN 0.104 8.282 8.270 -0.055 0.058 0.616 16 K N -5.101 115.283 120.400 -0.027 0.000 2.432 16 K HA 0.050 4.355 4.320 -0.025 0.000 0.143 16 K C -0.962 175.629 176.600 -0.015 0.000 2.184 16 K CA 0.268 56.543 56.287 -0.021 0.000 1.300 16 K CB 0.464 32.955 32.500 -0.015 0.000 2.435 16 K HN 0.324 8.557 8.250 -0.029 0.000 0.512 17 K N -0.741 119.654 120.400 -0.009 0.000 2.556 17 K HA 0.149 4.472 4.320 0.005 0.000 0.274 17 K C -1.941 174.666 176.600 0.012 0.000 0.966 17 K CA -0.280 56.009 56.287 0.004 0.000 0.865 17 K CB 2.459 34.964 32.500 0.008 0.000 1.444 17 K HN -0.568 7.674 8.250 -0.012 0.000 0.433 18 A N -0.239 122.601 122.820 0.034 0.000 2.018 18 A HA 0.122 4.463 4.320 0.035 0.000 0.165 18 A C -0.538 177.100 177.584 0.090 0.000 1.969 18 A CA 1.177 53.243 52.037 0.050 0.000 1.528 18 A CB 0.789 19.813 19.000 0.039 0.000 1.630 18 A HN 0.315 8.490 8.150 0.041 0.000 0.325 19 S N -1.910 113.857 115.700 0.113 0.000 2.298 19 S HA -0.331 4.211 4.470 0.120 0.000 0.240 19 S C -0.181 174.583 174.600 0.272 0.000 1.197 19 S CA 1.242 59.528 58.200 0.144 0.000 1.575 19 S CB -0.435 62.828 63.200 0.104 0.000 2.016 19 S HN -0.064 8.301 8.310 0.092 0.000 0.604 20 F N -1.564 118.434 119.950 0.079 0.000 2.890 20 F HA -0.455 4.169 4.527 0.162 0.000 0.333 20 F C -0.899 174.990 175.800 0.147 0.000 1.012 20 F CA 1.262 59.339 58.000 0.129 0.000 1.090 20 F CB -0.911 38.162 39.000 0.121 0.000 1.281 20 F HN -0.178 8.085 8.300 0.206 0.160 0.786 21 E N -1.384 118.883 120.200 0.112 0.000 3.590 21 E HA -0.078 4.355 4.350 0.137 0.000 0.223 21 E C 0.769 177.395 176.600 0.043 0.000 1.195 21 E CA 0.508 56.969 56.400 0.102 0.000 1.670 21 E CB 1.933 31.701 29.700 0.113 0.000 1.578 21 E HN -0.223 8.182 8.360 0.075 0.000 0.763 22 E N 0.070 120.293 120.200 0.039 0.000 2.072 22 E HA -0.239 4.127 4.350 0.026 0.000 0.191 22 E C 2.027 178.641 176.600 0.025 0.000 0.985 22 E CA 3.347 59.765 56.400 0.030 0.000 0.801 22 E CB -0.153 29.567 29.700 0.034 0.000 0.750 22 E HN 0.233 8.624 8.360 0.051 0.000 0.452 23 A N -1.179 121.655 122.820 0.025 0.000 1.969 23 A HA -0.223 4.149 4.320 0.085 0.000 0.218 23 A C 1.718 179.294 177.584 -0.014 0.000 1.169 23 A CA 2.973 55.048 52.037 0.064 0.000 0.635 23 A CB -0.713 18.378 19.000 0.152 0.000 0.810 23 A HN 0.520 8.683 8.150 0.020 0.000 0.445 24 S N -0.944 114.694 115.700 -0.103 0.000 2.336 24 S HA -0.321 4.150 4.470 0.002 0.000 0.216 24 S C 2.002 176.609 174.600 0.012 0.000 1.032 24 S CA 3.650 61.835 58.200 -0.025 0.000 0.973 24 S CB -0.418 62.786 63.200 0.007 0.000 0.888 24 S HN -0.435 7.698 8.310 -0.108 0.113 0.455 25 N N 1.984 120.678 118.700 -0.009 0.000 2.094 25 N HA -0.411 4.283 4.740 -0.078 0.000 0.191 25 N C 2.307 177.792 175.510 -0.043 0.000 1.023 25 N CA 3.857 56.884 53.050 -0.038 0.000 0.857 25 N CB -0.092 38.389 38.487 -0.011 0.000 1.013 25 N HN 0.157 8.435 8.380 0.005 0.105 0.426 26 Q N -0.536 119.260 119.800 -0.008 0.000 2.084 26 Q HA -0.278 4.050 4.340 -0.019 0.000 0.202 26 Q C 2.279 178.312 176.000 0.055 0.000 0.978 26 Q CA 2.952 58.766 55.803 0.018 0.000 0.844 26 Q CB -0.001 28.774 28.738 0.063 0.000 0.898 26 Q HN -0.293 7.974 8.270 0.003 0.005 0.426 27 L N -0.204 121.042 121.223 0.038 0.000 2.012 27 L HA -0.365 4.042 4.340 0.111 0.000 0.210 27 L C 2.159 179.035 176.870 0.009 0.000 1.073 27 L CA 3.127 57.993 54.840 0.044 0.000 0.748 27 L CB -0.044 41.995 42.059 -0.034 0.000 0.891 27 L HN -0.594 7.566 8.230 0.013 0.078 0.431 28 I N -1.799 118.707 120.570 -0.107 0.000 2.361 28 I HA -0.479 3.557 4.170 -0.224 0.000 0.251 28 I C 1.301 177.336 176.117 -0.136 0.000 1.133 28 I CA 2.936 64.106 61.300 -0.216 0.000 1.413 28 I CB -0.036 37.709 38.000 -0.425 0.000 1.073 28 I HN 0.174 8.317 8.210 -0.111 0.000 0.424 29 N N -0.147 118.486 118.700 -0.111 0.000 2.142 29 N HA -0.374 4.290 4.740 -0.127 0.000 0.186 29 N C 1.935 177.324 175.510 -0.202 0.000 1.023 29 N CA 3.907 56.872 53.050 -0.142 0.000 0.852 29 N CB 0.035 38.429 38.487 -0.154 0.000 0.998 29 N HN -0.368 7.845 8.380 -0.093 0.112 0.424 30 H N 0.546 119.497 119.070 -0.199 0.000 2.353 30 H HA -0.238 4.031 4.556 -0.478 0.000 0.300 30 H C 2.573 177.597 175.328 -0.508 0.000 1.090 30 H CA 4.299 60.111 56.048 -0.393 0.000 1.327 30 H CB 0.231 29.850 29.762 -0.238 0.000 1.383 30 H HN -0.054 8.225 8.280 -0.001 0.000 0.508 31 I N -0.223 120.363 120.570 0.027 0.000 2.127 31 I HA -0.575 3.952 4.170 0.595 0.000 0.241 31 I C 2.048 178.202 176.117 0.062 0.000 1.075 31 I CA 4.631 66.050 61.300 0.199 0.000 1.334 31 I CB -0.210 37.869 38.000 0.131 0.000 1.040 31 I HN 0.007 8.257 8.210 0.066 0.000 0.405 32 E N -1.405 118.768 120.200 -0.045 0.000 2.097 32 E HA -0.408 3.922 4.350 -0.033 0.000 0.196 32 E C 2.819 179.363 176.600 -0.093 0.000 1.000 32 E CA 3.250 59.615 56.400 -0.059 0.000 0.804 32 E CB -0.601 29.060 29.700 -0.065 0.000 0.740 32 E HN -0.256 8.064 8.360 -0.065 0.000 0.454 33 Q N -1.246 118.439 119.800 -0.191 0.000 2.061 33 Q HA -0.297 3.940 4.340 -0.171 0.000 0.204 33 Q C 2.709 178.630 176.000 -0.131 0.000 0.984 33 Q CA 3.084 58.752 55.803 -0.225 0.000 0.846 33 Q CB -0.053 28.467 28.738 -0.363 0.000 0.902 33 Q HN -0.322 7.725 8.270 -0.241 0.078 0.421 34 F N -2.436 117.553 119.950 0.066 0.000 2.202 34 F HA -0.235 4.485 4.527 0.323 0.000 0.301 34 F C 2.637 178.391 175.800 -0.076 0.000 1.082 34 F CA 2.883 60.983 58.000 0.166 0.000 1.313 34 F CB -0.689 38.459 39.000 0.248 0.000 1.024 34 F HN -0.046 7.981 8.300 -0.339 0.069 0.495 35 L N -5.221 116.036 121.223 0.056 0.000 2.418 35 L HA -0.235 3.988 4.340 -0.195 0.000 0.218 35 L C 0.897 177.685 176.870 -0.136 0.000 1.125 35 L CA 1.349 56.140 54.840 -0.081 0.000 0.835 35 L CB -0.372 41.672 42.059 -0.026 0.000 0.953 35 L HN -0.422 7.720 8.230 0.077 0.133 0.454 36 D N -0.849 119.467 120.400 -0.139 0.000 2.097 36 D HA -0.232 4.346 4.640 -0.103 0.000 0.195 36 D C 1.676 177.853 176.300 -0.206 0.000 0.989 36 D CA 2.801 56.714 54.000 -0.145 0.000 0.827 36 D CB 0.559 41.278 40.800 -0.136 0.000 0.966 36 D HN -0.380 7.733 8.370 -0.115 0.188 0.456 37 T N -1.706 112.634 114.554 -0.356 0.000 2.570 37 T HA -0.350 3.813 4.350 -0.311 0.000 0.266 37 T C 0.685 175.198 174.700 -0.312 0.000 1.071 37 T CA 2.617 64.450 62.100 -0.446 0.000 1.172 37 T CB 0.520 68.785 68.868 -1.005 0.000 0.864 37 T HN -0.613 7.385 8.240 -0.403 0.000 0.421 38 N N -1.848 116.637 118.700 -0.357 0.000 3.222 38 N HA -0.255 4.327 4.740 -0.264 0.000 0.251 38 N C -1.945 173.474 175.510 -0.151 0.000 1.091 38 N CA 0.692 53.616 53.050 -0.210 0.000 0.670 38 N CB -1.574 36.875 38.487 -0.062 0.000 1.076 38 N HN 0.191 8.268 8.380 -0.506 0.000 0.577 39 E N -1.282 118.785 120.200 -0.222 0.000 2.392 39 E HA 0.277 4.651 4.350 0.041 0.000 0.269 39 E C -0.514 176.116 176.600 0.050 0.000 0.924 39 E CA -2.226 54.172 56.400 -0.002 0.000 0.784 39 E CB 2.954 32.741 29.700 0.145 0.000 1.292 39 E HN -0.296 7.818 8.360 -0.410 0.000 0.447 40 T N 2.348 117.008 114.554 0.177 0.000 2.737 40 T HA -0.128 4.527 4.350 0.509 0.000 0.265 40 T C 0.138 174.964 174.700 0.210 0.000 1.038 40 T CA 4.650 66.913 62.100 0.272 0.000 1.144 40 T CB -1.075 67.895 68.868 0.169 0.000 0.866 40 T HN 0.289 8.613 8.240 0.140 0.000 0.434 41 P HA -0.039 4.391 4.420 0.018 0.000 0.234 41 P C 0.102 177.357 177.300 -0.075 0.000 1.167 41 P CA 1.427 64.535 63.100 0.013 0.000 0.763 41 P CB -0.469 31.210 31.700 -0.035 0.000 0.835 42 Y N -3.701 116.546 120.300 -0.088 0.000 2.448 42 Y HA -0.183 4.267 4.550 -0.167 0.000 0.289 42 Y C 1.356 177.176 175.900 -0.133 0.000 1.114 42 Y CA 3.029 61.029 58.100 -0.167 0.000 1.235 42 Y CB 0.386 38.717 38.460 -0.216 0.000 1.045 42 Y HN -0.847 7.336 8.280 0.157 0.191 0.554 43 F N -0.768 119.316 119.950 0.224 0.000 2.407 43 F HA -0.131 4.610 4.527 0.356 0.000 0.299 43 F C 1.652 177.547 175.800 0.159 0.000 1.097 43 F CA 2.338 60.493 58.000 0.259 0.000 1.422 43 F CB -0.371 38.785 39.000 0.260 0.000 1.067 43 F HN -0.556 7.738 8.300 0.170 0.108 0.539 44 M N -0.780 118.941 119.600 0.202 0.000 2.175 44 M HA -0.431 4.108 4.480 0.097 0.000 0.264 44 M C 1.709 178.013 176.300 0.007 0.000 1.063 44 M CA 3.452 58.798 55.300 0.076 0.000 1.119 44 M CB -0.439 32.165 32.600 0.007 0.000 1.377 44 M HN -0.408 7.948 8.290 0.166 0.033 0.415 45 K N -1.722 118.613 120.400 -0.110 0.000 2.155 45 K HA -0.330 3.862 4.320 -0.212 0.000 0.203 45 K C 2.162 178.724 176.600 -0.064 0.000 1.052 45 K CA 3.553 59.678 56.287 -0.269 0.000 0.948 45 K CB -0.192 31.814 32.500 -0.822 0.000 0.728 45 K HN -0.191 7.965 8.250 -0.133 0.014 0.448 46 S N 0.279 116.065 115.700 0.143 0.000 2.345 46 S HA -0.289 4.392 4.470 0.352 0.000 0.220 46 S C 1.788 176.616 174.600 0.380 0.000 1.031 46 S CA 4.238 62.660 58.200 0.370 0.000 0.996 46 S CB -0.167 63.386 63.200 0.588 0.000 0.882 46 S HN -0.823 7.472 8.310 0.157 0.109 0.445 47 I N 1.960 122.721 120.570 0.318 0.000 2.208 47 I HA -0.543 3.738 4.170 0.184 0.000 0.245 47 I C 1.549 177.747 176.117 0.134 0.000 1.097 47 I CA 4.334 65.732 61.300 0.164 0.000 1.363 47 I CB -0.248 37.765 38.000 0.022 0.000 1.051 47 I HN -0.287 8.122 8.210 0.332 0.000 0.413 48 D N -0.827 119.632 120.400 0.098 0.000 2.218 48 D HA -0.215 4.462 4.640 0.061 0.000 0.204 48 D C 2.032 178.400 176.300 0.114 0.000 0.976 48 D CA 4.211 58.254 54.000 0.072 0.000 0.853 48 D CB -0.292 40.521 40.800 0.021 0.000 0.939 48 D HN -0.264 8.157 8.370 0.086 0.000 0.481 49 C N -1.095 118.300 119.300 0.159 0.000 2.492 49 C HA -0.226 4.333 4.460 0.164 0.000 0.279 49 C C 1.299 176.447 174.990 0.263 0.000 1.335 49 C CA 4.711 63.846 59.018 0.196 0.000 1.734 49 C CB 0.469 28.345 27.740 0.226 0.000 2.027 49 C HN -0.728 7.435 8.230 0.169 0.168 0.496 50 I N 0.828 121.579 120.570 0.302 0.000 2.546 50 I HA -0.485 4.033 4.170 0.580 0.000 0.255 50 I C 1.431 177.756 176.117 0.347 0.000 1.163 50 I CA 3.499 65.060 61.300 0.434 0.000 1.457 50 I CB -0.036 38.212 38.000 0.413 0.000 1.092 50 I HN 0.162 8.458 8.210 0.283 0.084 0.434 51 R N -1.377 119.244 120.500 0.201 0.000 2.119 51 R HA -0.207 4.184 4.340 0.085 0.000 0.222 51 R C 2.068 178.422 176.300 0.091 0.000 1.088 51 R CA 3.407 59.572 56.100 0.108 0.000 0.984 51 R CB -0.295 30.046 30.300 0.067 0.000 0.884 51 R HN 0.154 8.509 8.270 0.189 0.028 0.447 52 A N -0.375 122.528 122.820 0.138 0.000 1.975 52 A HA -0.067 4.468 4.320 0.108 -0.151 0.215 52 A C 1.811 179.499 177.584 0.174 0.000 1.170 52 A CA 2.583 54.708 52.037 0.147 0.000 0.656 52 A CB -0.548 18.555 19.000 0.172 0.000 0.821 52 A HN -0.574 7.557 8.150 0.167 0.120 0.449 53 F N -0.045 119.925 119.950 0.034 0.000 2.149 53 F HA -0.329 4.239 4.527 0.067 0.000 0.294 53 F C 1.213 176.836 175.800 -0.295 0.000 1.095 53 F CA 2.773 60.764 58.000 -0.015 0.000 1.276 53 F CB 0.647 39.711 39.000 0.105 0.000 1.023 53 F HN -0.323 8.171 8.300 0.322 0.000 0.480 54 R N -1.011 119.265 120.500 -0.373 0.000 2.103 54 R HA -0.464 2.754 4.340 -1.871 0.000 0.242 54 R C 1.804 177.882 176.300 -0.370 0.000 1.142 54 R CA 3.668 59.219 56.100 -0.915 0.000 0.960 54 R CB -0.437 29.527 30.300 -0.560 0.000 0.858 54 R HN 0.164 8.284 8.270 -0.065 0.111 0.439 55 E N -2.260 117.836 120.200 -0.174 0.000 2.047 55 E HA -0.275 3.975 4.350 -0.167 0.000 0.191 55 E C 2.315 178.820 176.600 -0.158 0.000 0.987 55 E CA 2.905 59.220 56.400 -0.141 0.000 0.799 55 E CB -0.818 28.834 29.700 -0.079 0.000 0.752 55 E HN -0.576 7.712 8.360 -0.108 0.008 0.449 56 E N -0.502 119.664 120.200 -0.057 0.000 2.204 56 E HA -0.267 4.037 4.350 -0.077 0.000 0.195 56 E C 2.236 178.802 176.600 -0.057 0.000 0.990 56 E CA 2.645 59.042 56.400 -0.005 0.000 0.821 56 E CB -0.265 29.570 29.700 0.224 0.000 0.750 56 E HN -0.667 7.694 8.360 0.001 0.000 0.477 57 A N -0.654 122.138 122.820 -0.046 0.000 1.850 57 A HA -0.081 4.200 4.320 -0.065 0.000 0.212 57 A C 1.884 179.400 177.584 -0.114 0.000 1.208 57 A CA 2.944 54.964 52.037 -0.028 0.000 0.609 57 A CB -0.209 18.867 19.000 0.127 0.000 0.860 57 A HN 0.018 7.995 8.150 -0.064 0.134 0.448 58 I N -3.686 116.786 120.570 -0.163 0.000 2.208 58 I HA -0.545 3.570 4.170 -0.092 0.000 0.245 58 I C 2.117 178.100 176.117 -0.222 0.000 1.097 58 I CA 3.291 64.500 61.300 -0.152 0.000 1.363 58 I CB -0.551 37.360 38.000 -0.149 0.000 1.051 58 I HN 0.015 7.997 8.210 -0.204 0.106 0.413 59 K N 0.059 120.225 120.400 -0.391 0.000 2.001 59 K HA -0.252 3.732 4.320 -0.560 0.000 0.214 59 K C 0.274 176.419 176.600 -0.757 0.000 1.050 59 K CA 3.017 58.841 56.287 -0.772 0.000 0.934 59 K CB 0.745 32.481 32.500 -1.273 0.000 0.718 59 K HN -0.119 7.916 8.250 -0.352 0.004 0.443 60 F N -7.792 112.106 119.950 -0.085 0.000 3.556 60 F HA 0.207 4.687 4.527 -0.078 0.000 0.439 60 F C -1.714 173.982 175.800 -0.173 0.000 0.968 60 F CA -0.967 56.974 58.000 -0.100 0.000 1.448 60 F CB -1.078 37.874 39.000 -0.081 0.000 2.771 60 F HN -0.655 7.396 8.300 -0.416 0.000 0.735 61 S N 2.431 118.125 115.700 -0.010 0.000 5.444 61 S HA 0.099 4.436 4.470 -0.222 0.000 0.141 61 S C -1.132 173.394 174.600 -0.123 0.000 1.258 61 S CA -0.243 57.825 58.200 -0.220 0.000 1.126 61 S CB 1.496 64.331 63.200 -0.609 0.000 2.053 61 S HN -0.067 8.235 8.310 -0.014 0.000 0.692 62 E N 0.980 121.147 120.200 -0.055 0.000 3.898 62 E HA 0.379 4.770 4.350 0.068 0.000 0.219 62 E C 0.268 176.968 176.600 0.167 0.000 1.207 62 E CA -0.497 55.962 56.400 0.097 0.000 1.240 62 E CB 0.239 30.061 29.700 0.202 0.000 1.239 62 E HN 0.216 8.527 8.360 -0.081 0.000 0.422 63 E N 0.952 121.212 120.200 0.100 0.000 2.130 63 E HA -0.481 3.934 4.350 0.108 0.000 0.196 63 E C 0.880 177.577 176.600 0.163 0.000 0.998 63 E CA 3.356 59.821 56.400 0.108 0.000 0.806 63 E CB -0.401 29.327 29.700 0.046 0.000 0.738 63 E HN 0.420 8.812 8.360 0.054 0.000 0.459 64 Q N -2.261 117.620 119.800 0.135 0.000 2.297 64 Q HA -0.221 4.425 4.340 0.119 -0.234 0.204 64 Q C 2.105 178.200 176.000 0.159 0.000 0.962 64 Q CA 2.476 58.357 55.803 0.129 0.000 0.879 64 Q CB -0.296 28.501 28.738 0.097 0.000 0.947 64 Q HN 0.082 8.401 8.270 0.112 0.018 0.462 65 R N -0.979 119.641 120.500 0.201 0.000 2.235 65 R HA -0.241 4.200 4.340 0.168 0.000 0.213 65 R C 1.606 178.039 176.300 0.222 0.000 1.059 65 R CA 2.706 58.933 56.100 0.211 0.000 0.997 65 R CB -0.452 30.000 30.300 0.253 0.000 0.884 65 R HN -0.109 8.117 8.270 0.207 0.168 0.462 66 F N -0.204 119.796 119.950 0.084 0.000 2.220 66 F HA -0.076 4.459 4.527 0.012 0.000 0.290 66 F C 0.684 176.518 175.800 0.056 0.000 1.080 66 F CA 3.465 61.498 58.000 0.054 0.000 1.318 66 F CB 0.968 40.009 39.000 0.068 0.000 1.063 66 F HN -0.499 7.854 8.300 0.377 0.173 0.498 67 N N -1.968 116.846 118.700 0.189 0.000 2.459 67 N HA -0.367 4.358 4.740 -0.024 0.000 0.181 67 N C 1.624 177.155 175.510 0.035 0.000 1.046 67 N CA 2.819 55.899 53.050 0.050 0.000 0.904 67 N CB -0.723 37.792 38.487 0.046 0.000 0.964 67 N HN -0.274 8.249 8.380 0.238 0.000 0.444 68 N N 1.214 119.961 118.700 0.079 0.000 2.092 68 N HA -0.248 4.527 4.740 0.057 0.000 0.189 68 N C 1.189 176.723 175.510 0.039 0.000 1.040 68 N CA 3.282 56.374 53.050 0.070 0.000 0.845 68 N CB 0.146 38.692 38.487 0.098 0.000 1.017 68 N HN -0.439 7.962 8.380 0.116 0.049 0.426 69 F N 1.261 121.147 119.950 -0.108 0.000 2.293 69 F HA -0.200 4.259 4.527 -0.113 0.000 0.300 69 F C 1.916 177.619 175.800 -0.163 0.000 1.086 69 F CA 3.114 61.018 58.000 -0.161 0.000 1.375 69 F CB 0.419 39.259 39.000 -0.266 0.000 1.045 69 F HN -0.744 7.663 8.300 0.178 0.000 0.516 70 L N -1.062 120.150 121.223 -0.020 0.000 2.027 70 L HA -0.545 3.804 4.340 0.016 0.000 0.206 70 L C 1.688 178.546 176.870 -0.021 0.000 1.074 70 L CA 3.538 58.353 54.840 -0.041 0.000 0.745 70 L CB -0.424 41.571 42.059 -0.106 0.000 0.898 70 L HN 0.513 8.529 8.230 -0.019 0.203 0.433 71 K N -1.577 118.834 120.400 0.019 0.000 2.063 71 K HA -0.439 4.191 4.320 0.516 0.000 0.208 71 K C 2.428 179.028 176.600 -0.000 0.000 1.048 71 K CA 3.656 60.049 56.287 0.177 0.000 0.928 71 K CB -0.319 32.281 32.500 0.167 0.000 0.713 71 K HN -0.333 7.805 8.250 -0.009 0.107 0.442 72 A N -1.056 121.688 122.820 -0.125 0.000 1.897 72 A HA -0.181 4.039 4.320 -0.167 0.000 0.215 72 A C 1.793 179.230 177.584 -0.245 0.000 1.181 72 A CA 2.693 54.596 52.037 -0.224 0.000 0.620 72 A CB -0.351 18.432 19.000 -0.362 0.000 0.821 72 A HN -0.688 7.373 8.150 -0.139 0.006 0.443 73 L N -0.352 120.715 121.223 -0.259 0.000 2.012 73 L HA -0.414 3.805 4.340 -0.203 0.000 0.210 73 L C 1.586 178.398 176.870 -0.098 0.000 1.073 73 L CA 3.301 58.049 54.840 -0.154 0.000 0.748 73 L CB -0.518 41.538 42.059 -0.005 0.000 0.891 73 L HN 0.189 8.136 8.230 -0.282 0.114 0.431 74 Q N -1.205 118.516 119.800 -0.131 0.000 2.030 74 Q HA -0.470 3.654 4.340 -0.361 0.000 0.204 74 Q C 2.547 178.362 176.000 -0.308 0.000 0.986 74 Q CA 3.789 59.378 55.803 -0.357 0.000 0.843 74 Q CB -0.242 28.151 28.738 -0.575 0.000 0.904 74 Q HN 0.399 8.618 8.270 -0.085 0.000 0.420 75 E N -1.910 118.152 120.200 -0.229 0.000 2.204 75 E HA -0.242 3.976 4.350 -0.220 0.000 0.194 75 E C 2.715 179.223 176.600 -0.153 0.000 0.989 75 E CA 2.493 58.776 56.400 -0.194 0.000 0.824 75 E CB -0.216 29.388 29.700 -0.160 0.000 0.756 75 E HN -0.677 7.570 8.360 -0.188 0.000 0.477 76 K N -0.962 119.351 120.400 -0.146 0.000 2.021 76 K HA -0.204 4.048 4.320 -0.113 0.000 0.205 76 K C 2.093 178.639 176.600 -0.090 0.000 1.047 76 K CA 3.100 59.315 56.287 -0.120 0.000 0.943 76 K CB 0.356 32.772 32.500 -0.140 0.000 0.725 76 K HN -0.170 7.839 8.250 -0.160 0.144 0.439 77 V N -4.423 115.447 119.914 -0.072 0.000 2.594 77 V HA -0.310 3.796 4.120 -0.022 0.000 0.253 77 V C 1.530 177.587 176.094 -0.061 0.000 1.069 77 V CA 3.150 65.431 62.300 -0.031 0.000 1.082 77 V CB 0.001 31.855 31.823 0.052 0.000 0.680 77 V HN 0.085 8.228 8.190 -0.079 0.000 0.469 78 E N 0.186 120.325 120.200 -0.102 0.000 2.028 78 E HA -0.236 4.054 4.350 -0.101 0.000 0.191 78 E C 1.928 178.475 176.600 -0.089 0.000 0.988 78 E CA 2.828 59.160 56.400 -0.113 0.000 0.799 78 E CB 0.234 29.837 29.700 -0.161 0.000 0.755 78 E HN -0.601 7.655 8.360 -0.127 0.028 0.447 79 I N -2.131 118.387 120.570 -0.086 0.000 3.184 79 I HA -0.042 4.091 4.170 -0.062 0.000 0.311 79 I C -0.974 175.111 176.117 -0.054 0.000 1.243 79 I CA 0.066 61.325 61.300 -0.068 0.000 1.393 79 I CB -1.755 36.202 38.000 -0.071 0.000 1.471 79 I HN -0.534 7.616 8.210 -0.099 0.000 0.540 80 K N 0.442 120.814 120.400 -0.047 0.000 2.938 80 K HA 0.141 4.445 4.320 -0.026 0.000 0.266 80 K C -0.547 176.043 176.600 -0.017 0.000 2.385 80 K CA 0.239 56.508 56.287 -0.029 0.000 1.352 80 K CB 1.630 34.114 32.500 -0.027 0.000 2.647 80 K HN -0.473 7.661 8.250 -0.055 0.083 0.385 81 Q N -4.318 115.471 119.800 -0.017 0.000 1.700 81 Q HA -0.081 4.240 4.340 -0.033 0.000 0.157 81 Q C 0.118 176.088 176.000 -0.049 0.000 0.667 81 Q CA 1.110 56.910 55.803 -0.006 0.000 0.718 81 Q CB 1.088 29.863 28.738 0.063 0.000 1.160 81 Q HN -0.087 8.170 8.270 -0.022 0.000 0.356 82 L N -2.286 118.955 121.223 0.030 0.000 2.933 82 L HA 0.130 4.621 4.340 0.252 0.000 0.258 82 L C 0.207 177.060 176.870 -0.028 0.000 1.253 82 L CA -0.519 54.383 54.840 0.103 0.000 1.096 82 L CB -2.597 39.584 42.059 0.202 0.000 1.432 82 L HN -0.067 8.190 8.230 0.045 0.000 0.418 83 N N 1.289 119.834 118.700 -0.259 0.000 2.443 83 N HA -0.278 4.456 4.740 -0.010 0.000 0.184 83 N C 0.738 176.187 175.510 -0.103 0.000 1.037 83 N CA 2.185 55.140 53.050 -0.159 0.000 0.896 83 N CB 0.239 38.609 38.487 -0.194 0.000 0.959 83 N HN 0.131 8.153 8.380 -0.367 0.138 0.442 84 H N -0.530 118.574 119.070 0.057 0.000 2.423 84 H HA -0.212 4.342 4.556 -0.003 0.000 0.297 84 H C 1.783 177.076 175.328 -0.057 0.000 1.075 84 H CA 2.701 58.729 56.048 -0.033 0.000 1.342 84 H CB -0.472 29.206 29.762 -0.139 0.000 1.395 84 H HN -0.382 7.352 8.280 -0.806 0.062 0.530 85 F N 0.176 120.083 119.950 -0.072 0.000 2.202 85 F HA -0.402 4.009 4.527 -0.194 0.000 0.301 85 F C 1.012 176.875 175.800 0.106 0.000 1.082 85 F CA 3.667 61.639 58.000 -0.046 0.000 1.313 85 F CB 0.112 39.153 39.000 0.068 0.000 1.024 85 F HN -0.294 8.004 8.300 0.211 0.129 0.495 86 W N -1.396 119.937 121.300 0.055 0.000 2.443 86 W HA -0.385 4.281 4.660 0.010 0.000 0.296 86 W C 1.491 177.985 176.519 -0.042 0.000 1.202 86 W CA 3.075 60.429 57.345 0.015 0.000 1.312 86 W CB 0.697 30.193 29.460 0.059 0.000 1.120 86 W HN -0.606 7.707 8.180 0.423 0.121 0.536 87 E N -1.728 118.501 120.200 0.048 0.000 2.265 87 E HA -0.364 3.930 4.350 -0.092 0.000 0.196 87 E C 2.554 179.063 176.600 -0.151 0.000 0.996 87 E CA 2.979 59.347 56.400 -0.054 0.000 0.832 87 E CB -0.104 29.617 29.700 0.034 0.000 0.756 87 E HN -0.657 7.737 8.360 0.170 0.068 0.491 88 I N 0.088 120.543 120.570 -0.192 0.000 2.368 88 I HA -0.350 3.713 4.170 -0.177 0.000 0.238 88 I C 1.374 177.297 176.117 -0.324 0.000 1.076 88 I CA 4.078 65.233 61.300 -0.243 0.000 1.397 88 I CB 0.556 38.385 38.000 -0.285 0.000 1.141 88 I HN 0.006 7.964 8.210 -0.159 0.157 0.430 89 V N -0.073 119.565 119.914 -0.460 0.000 2.546 89 V HA -0.514 3.380 4.120 -0.378 0.000 0.254 89 V C 2.060 177.892 176.094 -0.436 0.000 1.076 89 V CA 4.596 66.623 62.300 -0.456 0.000 1.087 89 V CB -0.820 30.709 31.823 -0.491 0.000 0.674 89 V HN -0.029 7.735 8.190 -0.535 0.105 0.470 90 V N -0.727 118.863 119.914 -0.540 0.000 2.331 90 V HA -0.332 3.659 4.120 -0.481 -0.160 0.242 90 V C 2.578 178.507 176.094 -0.275 0.000 1.034 90 V CA 2.974 64.979 62.300 -0.492 0.000 1.027 90 V CB 0.210 31.651 31.823 -0.637 0.000 0.667 90 V HN -0.008 7.810 8.190 -0.561 0.035 0.457 91 Q N 0.222 119.886 119.800 -0.227 0.000 2.248 91 Q HA -0.363 3.904 4.340 -0.121 0.000 0.208 91 Q C 1.656 177.580 176.000 -0.126 0.000 0.984 91 Q CA 2.982 58.698 55.803 -0.144 0.000 0.875 91 Q CB -0.110 28.558 28.738 -0.116 0.000 0.910 91 Q HN -0.589 7.527 8.270 -0.256 0.000 0.433 92 D N -3.312 116.998 120.400 -0.150 0.000 2.371 92 D HA -0.039 4.545 4.640 -0.093 0.000 0.234 92 D C 0.026 176.265 176.300 -0.102 0.000 1.049 92 D CA 0.751 54.680 54.000 -0.117 0.000 0.907 92 D CB -0.369 40.355 40.800 -0.127 0.000 0.891 92 D HN -0.415 7.810 8.370 -0.193 0.029 0.531 93 G N -2.829 105.905 108.800 -0.110 0.000 2.168 93 G HA2 -0.409 3.500 3.960 -0.085 0.000 0.263 93 G HA3 -0.409 3.510 3.960 -0.068 0.000 0.263 93 G C -0.091 174.755 174.900 -0.090 0.000 0.977 93 G CA 0.519 45.566 45.100 -0.088 0.000 0.659 93 G HN -0.078 7.911 8.290 -0.128 0.224 0.533 94 I N 0.038 120.536 120.570 -0.119 0.000 2.519 94 I HA -0.047 4.081 4.170 -0.070 0.000 0.287 94 I C -0.921 175.125 176.117 -0.118 0.000 1.047 94 I CA 0.294 61.532 61.300 -0.104 0.000 1.381 94 I CB 0.476 38.413 38.000 -0.106 0.000 1.417 94 I HN -0.764 7.286 8.210 -0.147 0.071 0.540 95 T N 3.083 117.600 114.554 -0.063 0.000 2.907 95 T HA 0.185 4.497 4.350 -0.062 0.000 0.290 95 T C -1.228 173.472 174.700 -0.001 0.000 1.066 95 T CA -2.244 59.836 62.100 -0.034 0.000 1.012 95 T CB 2.183 71.050 68.868 -0.001 0.000 1.184 95 T HN -0.304 7.910 8.240 -0.043 0.000 0.522 96 L N 0.520 121.750 121.223 0.012 0.000 2.394 96 L HA -0.054 4.291 4.340 0.010 0.000 0.229 96 L C 0.240 177.121 176.870 0.018 0.000 1.225 96 L CA 0.848 55.676 54.840 -0.019 0.000 0.829 96 L CB 0.868 42.822 42.059 -0.174 0.000 1.195 96 L HN 0.304 8.560 8.230 0.043 0.000 0.548 97 I N -0.463 120.126 120.570 0.031 0.000 2.578 97 I HA -0.186 3.997 4.170 0.022 0.000 0.286 97 I C -0.475 175.659 176.117 0.028 0.000 1.126 97 I CA 0.667 61.989 61.300 0.037 0.000 1.380 97 I CB -0.834 37.206 38.000 0.066 0.000 1.408 97 I HN 0.215 8.437 8.210 0.020 0.000 0.532 98 T N 7.754 122.319 114.554 0.017 0.000 2.875 98 T HA 0.268 4.639 4.350 0.035 0.000 0.284 98 T C 0.432 175.141 174.700 0.016 0.000 0.995 98 T CA -1.108 61.005 62.100 0.022 0.000 1.060 98 T CB 1.783 70.661 68.868 0.016 0.000 0.967 98 T HN -0.327 7.916 8.240 0.005 0.000 0.476 99 K N 3.792 124.206 120.400 0.023 0.000 2.015 99 K HA -0.463 3.904 4.320 0.021 -0.035 0.216 99 K C 1.985 178.590 176.600 0.009 0.000 1.052 99 K CA 3.513 59.812 56.287 0.020 0.000 0.937 99 K CB -0.652 31.863 32.500 0.024 0.000 0.719 99 K HN 0.408 8.677 8.250 0.031 0.000 0.446 100 E N -0.401 119.804 120.200 0.007 0.000 2.204 100 E HA -0.292 4.059 4.350 0.002 0.000 0.195 100 E C 0.557 177.150 176.600 -0.011 0.000 0.990 100 E CA 2.489 58.889 56.400 0.000 0.000 0.821 100 E CB -0.910 28.791 29.700 0.002 0.000 0.750 100 E HN 0.318 8.685 8.360 0.012 0.000 0.477 101 E N -2.754 117.438 120.200 -0.013 0.000 2.463 101 E HA -0.190 4.140 4.350 -0.033 0.000 0.201 101 E C -1.003 175.569 176.600 -0.047 0.000 1.045 101 E CA 0.906 57.288 56.400 -0.030 0.000 0.872 101 E CB -0.136 29.548 29.700 -0.027 0.000 0.797 101 E HN 0.026 8.264 8.360 -0.005 0.119 0.538 102 A N -3.215 119.584 122.820 -0.034 0.000 2.858 102 A HA 0.375 4.763 4.320 -0.074 -0.112 0.232 102 A C -0.997 176.572 177.584 -0.025 0.000 1.258 102 A CA -1.516 50.496 52.037 -0.042 0.000 0.909 102 A CB 2.459 21.445 19.000 -0.023 0.000 1.491 102 A HN -0.562 7.357 8.150 -0.018 0.220 0.472 103 S N -0.203 115.491 115.700 -0.010 0.000 2.468 103 S HA 0.080 4.555 4.470 0.007 0.000 0.190 103 S C 0.198 174.810 174.600 0.020 0.000 1.445 103 S CA -0.576 57.631 58.200 0.013 0.000 1.084 103 S CB -1.255 61.969 63.200 0.041 0.000 1.175 103 S HN 0.422 8.726 8.310 -0.010 0.000 0.484 104 G N 3.680 112.488 108.800 0.015 0.000 3.288 104 G HA2 -0.045 3.925 3.960 0.017 0.000 0.219 104 G HA3 -0.045 3.927 3.960 0.020 0.000 0.219 104 G C -0.396 174.513 174.900 0.016 0.000 0.944 104 G CA -0.229 44.881 45.100 0.017 0.000 0.854 104 G HN -0.339 7.957 8.290 0.010 0.000 0.632 105 S N 0.375 116.083 115.700 0.013 0.000 3.484 105 S HA -0.394 4.202 4.470 0.013 -0.118 0.384 105 S C -0.924 173.688 174.600 0.020 0.000 0.932 105 S CA 0.886 59.095 58.200 0.015 0.000 1.293 105 S CB -0.758 62.451 63.200 0.014 0.000 0.919 105 S HN -0.024 8.292 8.310 0.010 0.000 0.540 106 S N 0.644 116.357 115.700 0.023 0.000 2.406 106 S HA 0.204 4.691 4.470 0.028 0.000 0.224 106 S C -1.387 173.234 174.600 0.035 0.000 1.426 106 S CA -0.351 57.865 58.200 0.028 0.000 1.179 106 S CB 0.352 63.569 63.200 0.029 0.000 1.042 106 S HN -0.185 8.137 8.310 0.020 0.000 0.479 107 V N 4.584 124.521 119.914 0.038 0.000 2.915 107 V HA 0.080 4.231 4.120 0.052 0.000 0.282 107 V C -1.087 175.038 176.094 0.052 0.000 1.445 107 V CA -0.040 62.289 62.300 0.048 0.000 0.953 107 V CB 3.317 35.169 31.823 0.048 0.000 1.140 107 V HN -0.043 8.168 8.190 0.035 0.000 0.440 108 T N 6.764 121.355 114.554 0.061 0.000 2.900 108 T HA 0.061 4.441 4.350 0.050 0.000 0.307 108 T C 0.947 175.690 174.700 0.072 0.000 1.065 108 T CA -0.136 62.001 62.100 0.062 0.000 1.105 108 T CB 0.684 69.591 68.868 0.065 0.000 0.979 108 T HN 0.245 8.525 8.240 0.066 0.000 0.544 109 A N 2.673 125.530 122.820 0.062 0.000 2.172 109 A HA -0.219 4.141 4.320 0.067 0.000 0.216 109 A C 2.041 179.676 177.584 0.085 0.000 1.154 109 A CA 2.533 54.610 52.037 0.065 0.000 0.701 109 A CB -0.489 18.540 19.000 0.048 0.000 0.789 109 A HN 0.573 8.753 8.150 0.051 0.000 0.465 110 E N -3.352 116.902 120.200 0.090 0.000 2.371 110 E HA -0.165 4.235 4.350 0.083 0.000 0.194 110 E C 0.830 177.548 176.600 0.196 0.000 1.012 110 E CA 1.894 58.355 56.400 0.103 0.000 0.860 110 E CB -0.089 29.653 29.700 0.070 0.000 0.811 110 E HN 0.362 8.697 8.360 0.081 0.074 0.502 111 E N -0.597 119.730 120.200 0.211 0.000 2.060 111 E HA -0.166 4.473 4.350 0.482 0.000 0.189 111 E C 1.308 178.087 176.600 0.298 0.000 0.974 111 E CA 2.432 59.010 56.400 0.297 0.000 0.808 111 E CB 0.271 30.067 29.700 0.161 0.000 0.768 111 E HN -0.497 7.773 8.360 0.149 0.179 0.453 112 A N -2.179 120.751 122.820 0.183 0.000 1.943 112 A HA 0.013 4.418 4.320 0.141 0.000 0.213 112 A C 1.401 179.088 177.584 0.171 0.000 1.181 112 A CA 2.291 54.417 52.037 0.149 0.000 0.653 112 A CB 0.759 19.811 19.000 0.087 0.000 0.833 112 A HN -0.632 7.606 8.150 0.146 0.000 0.451 113 K N -2.662 117.828 120.400 0.149 0.000 2.099 113 K HA -0.113 4.272 4.320 0.109 0.000 0.203 113 K C 2.056 178.737 176.600 0.136 0.000 1.047 113 K CA 1.901 58.260 56.287 0.120 0.000 0.963 113 K CB 0.064 32.612 32.500 0.079 0.000 0.759 113 K HN -0.593 7.739 8.250 0.138 0.000 0.451 114 K N -1.212 119.267 120.400 0.133 0.000 2.147 114 K HA -0.210 4.135 4.320 0.042 0.000 0.205 114 K C 1.955 178.597 176.600 0.069 0.000 1.049 114 K CA 2.345 58.673 56.287 0.068 0.000 0.936 114 K CB -0.038 32.471 32.500 0.014 0.000 0.722 114 K HN -0.587 7.746 8.250 0.139 0.000 0.446 115 F N -4.092 115.930 119.950 0.121 0.000 2.259 115 F HA -0.245 4.398 4.527 0.194 0.000 0.298 115 F C 0.505 176.465 175.800 0.266 0.000 1.088 115 F CA 2.654 60.783 58.000 0.215 0.000 1.358 115 F CB 0.469 39.626 39.000 0.263 0.000 1.040 115 F HN -0.513 8.016 8.300 0.420 0.023 0.505 116 L N -1.652 119.771 121.223 0.333 0.000 2.470 116 L HA 0.132 4.601 4.340 0.215 0.000 0.253 116 L C -1.683 175.259 176.870 0.120 0.000 1.163 116 L CA -0.732 54.227 54.840 0.199 0.000 0.932 116 L CB 0.760 42.895 42.059 0.126 0.000 1.213 116 L HN -0.957 7.360 8.230 0.303 0.096 0.485 117 A N 2.647 125.529 122.820 0.103 0.000 2.312 117 A HA 0.389 4.745 4.320 0.060 0.000 0.328 117 A C -0.827 176.785 177.584 0.047 0.000 1.158 117 A CA -2.015 50.060 52.037 0.065 0.000 0.821 117 A CB -0.320 18.711 19.000 0.051 0.000 1.170 117 A HN 0.001 8.225 8.150 0.123 0.000 0.490 118 P HA 0.005 4.437 4.420 0.019 0.000 0.214 118 P C -0.056 177.257 177.300 0.021 0.000 1.162 118 P CA 0.782 63.895 63.100 0.022 0.000 0.874 118 P CB 0.271 31.981 31.700 0.017 0.000 0.784 119 K N 0.963 121.375 120.400 0.019 0.000 2.098 119 K HA 0.116 4.445 4.320 0.014 0.000 0.261 119 K C -0.515 176.095 176.600 0.018 0.000 0.987 119 K CA -0.406 55.891 56.287 0.016 0.000 0.916 119 K CB 0.712 33.219 32.500 0.012 0.000 1.039 119 K HN -0.288 7.974 8.250 0.020 0.000 0.455 120 D N 0.000 120.409 120.400 0.015 0.000 6.856 120 D HA 0.000 4.650 4.640 0.017 0.000 0.175 120 D CA 0.000 54.008 54.000 0.014 0.000 0.868 120 D CB 0.000 40.809 40.800 0.015 0.000 0.688 120 D HN 0.000 8.378 8.370 0.013 0.000 0.683