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 1mak_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSQSLV HSNGNTYLNW YLQKAGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YFcSQTTHVP DATA SEQUENCE PTFGGGTKLE IKR 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 D HA 0.000 4.607 4.640 -0.055 0.000 0.175 1 D C 0.000 176.236 176.300 -0.107 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 V N 1.423 121.214 119.914 -0.205 0.000 2.555 2 V HA -0.020 3.996 4.120 -0.174 0.000 0.286 2 V C 0.119 176.164 176.094 -0.081 0.000 1.044 2 V CA 0.264 62.445 62.300 -0.198 0.000 1.026 2 V CB 0.255 31.881 31.823 -0.329 0.000 0.981 2 V HN 0.142 8.180 8.190 -0.254 0.000 0.480 3 V N 5.749 125.633 119.914 -0.050 0.000 2.863 3 V HA 0.085 4.200 4.120 -0.008 0.000 0.307 3 V C -0.890 175.203 176.094 -0.001 0.000 1.061 3 V CA 0.109 62.399 62.300 -0.015 0.000 1.024 3 V CB 1.549 33.367 31.823 -0.009 0.000 1.049 3 V HN 0.213 8.370 8.190 -0.056 0.000 0.471 4 M N 1.960 121.568 119.600 0.013 0.000 2.149 4 M HA 0.316 4.950 4.480 0.029 -0.137 0.273 4 M C -0.918 175.399 176.300 0.028 0.000 0.972 4 M CA -1.796 53.519 55.300 0.024 0.000 0.984 4 M CB 1.820 34.431 32.600 0.019 0.000 1.699 4 M HN -0.075 8.224 8.290 0.016 0.000 0.462 5 T N 6.322 120.892 114.554 0.026 0.000 2.727 5 T HA -0.011 4.356 4.350 0.030 0.000 0.295 5 T C -0.943 173.781 174.700 0.041 0.000 0.915 5 T CA 0.202 62.319 62.100 0.028 0.000 1.066 5 T CB -0.170 68.709 68.868 0.018 0.000 0.891 5 T HN -0.102 8.075 8.240 0.022 0.076 0.516 6 Q N 8.632 128.461 119.800 0.049 0.000 2.278 6 Q HA 0.290 4.671 4.340 0.067 0.000 0.257 6 Q C -0.593 175.445 176.000 0.063 0.000 0.928 6 Q CA -0.075 55.767 55.803 0.063 0.000 0.932 6 Q CB 2.010 30.794 28.738 0.076 0.000 1.221 6 Q HN 0.272 8.571 8.270 0.048 0.000 0.434 7 T N 3.457 118.055 114.554 0.073 0.000 2.830 7 T HA 0.387 4.768 4.350 0.052 0.000 0.322 7 T C -3.084 171.656 174.700 0.067 0.000 1.501 7 T CA -2.385 59.750 62.100 0.058 0.000 1.036 7 T CB 0.897 69.790 68.868 0.041 0.000 1.379 7 T HN 0.464 8.760 8.240 0.093 0.000 0.493 8 P HA 0.359 4.797 4.420 0.031 0.000 0.282 8 P C 0.035 177.356 177.300 0.035 0.000 1.287 8 P CA -0.856 62.262 63.100 0.031 0.000 0.792 8 P CB 1.147 32.857 31.700 0.016 0.000 1.163 9 L N -3.596 117.646 121.223 0.031 0.000 2.162 9 L HA -0.063 4.300 4.340 0.039 0.000 0.205 9 L C -0.032 176.855 176.870 0.028 0.000 1.086 9 L CA 2.218 57.078 54.840 0.034 0.000 0.778 9 L CB -0.276 41.803 42.059 0.034 0.000 0.928 9 L HN 0.164 8.410 8.230 0.027 0.000 0.446 10 S N -1.999 113.714 115.700 0.023 0.000 2.599 10 S HA 0.327 4.923 4.470 0.025 -0.111 0.287 10 S C -1.372 173.236 174.600 0.013 0.000 1.105 10 S CA -1.547 56.665 58.200 0.021 0.000 0.899 10 S CB 2.844 66.056 63.200 0.021 0.000 1.100 10 S HN -0.548 7.774 8.310 0.020 0.000 0.482 11 L N 1.122 122.353 121.223 0.013 0.000 2.470 11 L HA 0.440 4.776 4.340 -0.005 0.000 0.256 11 L C -2.619 174.252 176.870 0.003 0.000 1.357 11 L CA -1.997 52.843 54.840 -0.000 0.000 0.902 11 L CB 2.243 44.294 42.059 -0.013 0.000 1.121 11 L HN 0.236 8.478 8.230 0.021 0.000 0.507 12 P HA 0.335 4.995 4.420 0.010 -0.233 0.268 12 P C -1.277 176.021 177.300 -0.003 0.000 1.485 12 P CA -0.845 62.258 63.100 0.005 0.000 1.102 12 P CB -0.340 31.363 31.700 0.005 0.000 1.501 13 V N 0.081 119.993 119.914 -0.004 0.000 3.284 13 V HA 0.349 4.459 4.120 -0.016 0.000 0.309 13 V C -1.933 174.157 176.094 -0.007 0.000 1.190 13 V CA -3.756 58.536 62.300 -0.013 0.000 1.038 13 V CB 3.180 34.989 31.823 -0.024 0.000 1.198 13 V HN -0.353 7.839 8.190 0.003 0.000 0.465 14 S N -1.355 114.337 115.700 -0.013 0.000 2.578 14 S HA 0.193 4.662 4.470 -0.002 0.000 0.301 14 S C -0.548 174.046 174.600 -0.010 0.000 1.091 14 S CA -1.753 56.442 58.200 -0.008 0.000 1.032 14 S CB 1.439 64.632 63.200 -0.011 0.000 1.064 14 S HN 0.257 8.554 8.310 -0.020 0.000 0.508 15 L N 4.771 125.993 121.223 -0.003 0.000 2.574 15 L HA -0.018 4.505 4.340 -0.000 -0.183 0.281 15 L C 0.808 177.672 176.870 -0.009 0.000 1.212 15 L CA 1.098 55.937 54.840 -0.001 0.000 1.082 15 L CB -1.663 40.400 42.059 0.007 0.000 1.362 15 L HN 0.639 8.869 8.230 0.000 0.000 0.451 16 G N 3.073 111.861 108.800 -0.020 0.000 2.935 16 G HA2 -0.175 3.769 3.960 -0.028 0.000 0.213 16 G HA3 -0.175 3.773 3.960 -0.021 0.000 0.213 16 G C -0.591 174.285 174.900 -0.040 0.000 0.984 16 G CA -0.444 44.640 45.100 -0.027 0.000 0.790 16 G HN 0.256 8.518 8.290 -0.025 0.014 0.538 17 D N 0.536 120.911 120.400 -0.042 0.000 2.376 17 D HA 0.212 4.823 4.640 -0.048 0.000 0.268 17 D C -1.240 175.013 176.300 -0.078 0.000 1.252 17 D CA 0.079 54.047 54.000 -0.052 0.000 1.041 17 D CB 1.434 42.206 40.800 -0.045 0.000 1.109 17 D HN -0.235 8.113 8.370 -0.035 0.000 0.552 18 Q N -3.116 116.633 119.800 -0.086 0.000 2.240 18 Q HA 0.458 4.963 4.340 -0.143 -0.250 0.260 18 Q C -1.085 174.835 176.000 -0.134 0.000 1.018 18 Q CA -0.763 54.968 55.803 -0.119 0.000 0.898 18 Q CB 3.591 32.266 28.738 -0.105 0.000 1.301 18 Q HN 0.078 8.305 8.270 -0.072 0.000 0.469 19 A N -1.000 121.710 122.820 -0.182 0.000 2.430 19 A HA 0.391 4.620 4.320 -0.151 0.000 0.300 19 A C -2.301 175.163 177.584 -0.199 0.000 1.124 19 A CA -0.848 51.071 52.037 -0.197 0.000 0.766 19 A CB 2.865 21.701 19.000 -0.274 0.000 1.328 19 A HN 0.184 8.207 8.150 -0.210 0.000 0.424 20 S N -1.873 113.720 115.700 -0.179 0.000 2.689 20 S HA 0.090 4.574 4.470 -0.186 -0.126 0.151 20 S C -1.065 173.469 174.600 -0.110 0.000 1.155 20 S CA -0.067 58.044 58.200 -0.149 0.000 1.144 20 S CB 0.104 63.246 63.200 -0.096 0.000 1.526 20 S HN 0.049 8.259 8.310 -0.167 0.000 0.419 21 I N 2.943 123.417 120.570 -0.160 0.000 2.556 21 I HA -0.027 4.143 4.170 0.000 0.000 0.284 21 I C -0.507 175.702 176.117 0.154 0.000 1.114 21 I CA 0.468 61.757 61.300 -0.018 0.000 1.418 21 I CB 0.510 38.478 38.000 -0.053 0.000 1.394 21 I HN 0.031 8.072 8.210 -0.283 0.000 0.552 22 S N 5.813 121.621 115.700 0.178 0.000 2.525 22 S HA 0.441 5.152 4.470 0.222 -0.108 0.290 22 S C -1.472 173.268 174.600 0.234 0.000 1.152 22 S CA -0.709 57.609 58.200 0.196 0.000 1.072 22 S CB 1.629 64.883 63.200 0.090 0.000 1.027 22 S HN 0.604 8.892 8.310 0.128 0.099 0.500 23 c N 5.303 124.043 118.600 0.233 0.000 3.362 23 c HA 0.393 5.127 4.570 0.089 -0.111 0.276 23 c C -0.633 173.543 174.090 0.144 0.000 1.102 23 c CA -0.513 55.900 56.329 0.139 0.000 1.361 23 c CB 0.319 42.825 42.510 -0.006 0.000 1.822 23 c HN 0.691 9.072 8.230 0.251 0.000 0.538 24 R N 2.955 123.492 120.500 0.062 0.000 2.583 24 R HA 0.131 4.515 4.340 -0.092 -0.099 0.268 24 R C -0.781 175.543 176.300 0.040 0.000 1.101 24 R CA 0.003 56.101 56.100 -0.003 0.000 1.180 24 R CB 2.099 32.384 30.300 -0.024 0.000 1.128 24 R HN 0.361 8.664 8.270 0.055 0.000 0.568 25 S N -0.979 114.726 115.700 0.009 0.000 2.569 25 S HA 0.456 5.106 4.470 0.050 -0.150 0.280 25 S C -0.479 174.125 174.600 0.006 0.000 1.111 25 S CA -1.390 56.840 58.200 0.050 0.000 0.887 25 S CB 2.690 65.981 63.200 0.152 0.000 1.095 25 S HN -0.400 7.870 8.310 -0.066 0.000 0.476 26 S N 2.472 118.172 115.700 0.001 0.000 2.345 26 S HA -0.212 4.249 4.470 -0.014 0.000 0.220 26 S C -0.137 174.457 174.600 -0.011 0.000 1.031 26 S CA 2.888 61.080 58.200 -0.013 0.000 0.996 26 S CB 0.441 63.625 63.200 -0.026 0.000 0.882 26 S HN 0.660 8.972 8.310 0.002 0.000 0.445 27 Q N -1.715 118.084 119.800 -0.002 0.000 2.378 27 Q HA 0.140 4.484 4.340 0.008 0.000 0.276 27 Q C -1.423 174.608 176.000 0.052 0.000 1.083 27 Q CA -1.742 54.071 55.803 0.016 0.000 0.856 27 Q CB 2.932 31.679 28.738 0.015 0.000 1.383 27 Q HN -0.266 7.999 8.270 -0.008 0.000 0.458 28 S N 0.976 116.709 115.700 0.056 0.000 2.498 28 S HA -0.181 4.433 4.470 0.087 -0.092 0.281 28 S C 0.983 175.667 174.600 0.141 0.000 1.265 28 S CA 0.851 59.102 58.200 0.086 0.000 1.071 28 S CB 0.103 63.337 63.200 0.056 0.000 0.894 28 S HN 0.346 8.680 8.310 0.040 0.000 0.491 29 L N 7.941 129.290 121.223 0.210 0.000 2.801 29 L HA 0.037 4.513 4.340 0.225 0.000 0.250 29 L C -1.200 175.761 176.870 0.150 0.000 1.222 29 L CA -0.572 54.395 54.840 0.211 0.000 1.054 29 L CB -1.348 40.840 42.059 0.215 0.000 1.330 29 L HN 0.123 8.519 8.230 0.278 0.000 0.426 30 V N -1.471 118.512 119.914 0.115 0.000 2.439 30 V HA -0.019 4.110 4.120 0.014 0.000 0.282 30 V C -0.261 175.878 176.094 0.076 0.000 1.039 30 V CA -0.922 61.414 62.300 0.061 0.000 0.913 30 V CB 0.752 32.603 31.823 0.047 0.000 0.983 30 V HN -0.851 7.268 8.190 0.116 0.140 0.460 31 H N 8.596 127.668 119.070 0.003 0.000 2.544 31 H HA 0.115 4.716 4.556 0.074 0.000 0.365 31 H C 1.372 176.719 175.328 0.032 0.000 1.268 31 H CA -0.024 56.059 56.048 0.057 0.000 1.400 31 H CB 2.946 32.791 29.762 0.139 0.000 1.538 31 H HN 0.284 8.612 8.280 0.080 0.000 0.597 32 S N 3.249 118.947 115.700 -0.004 0.000 2.419 32 S HA -0.236 4.242 4.470 0.012 0.000 0.235 32 S C 0.555 175.246 174.600 0.152 0.000 1.019 32 S CA 2.741 60.986 58.200 0.075 0.000 0.982 32 S CB 0.021 63.252 63.200 0.051 0.000 0.789 32 S HN 0.496 8.445 8.310 -0.602 0.000 0.490 33 N N -1.776 117.076 118.700 0.254 0.000 2.494 33 N HA -0.013 4.784 4.740 0.095 0.000 0.182 33 N C 0.542 176.092 175.510 0.068 0.000 1.076 33 N CA 0.049 53.173 53.050 0.124 0.000 0.908 33 N CB -0.053 38.490 38.487 0.093 0.000 0.967 33 N HN -0.540 8.114 8.380 0.505 0.030 0.449 34 G N -1.676 107.165 108.800 0.068 0.000 2.176 34 G HA2 -0.428 3.543 3.960 0.020 0.000 0.232 34 G HA3 -0.428 3.540 3.960 0.013 0.000 0.232 34 G C -0.684 174.192 174.900 -0.039 0.000 0.986 34 G CA -0.061 45.049 45.100 0.017 0.000 0.643 34 G HN 0.192 8.355 8.290 0.118 0.197 0.522 35 N N 1.571 120.221 118.700 -0.083 0.000 2.529 35 N HA 0.192 4.819 4.740 -0.188 0.000 0.278 35 N C -1.043 174.153 175.510 -0.522 0.000 1.146 35 N CA 0.387 53.276 53.050 -0.268 0.000 0.980 35 N CB 1.061 39.377 38.487 -0.284 0.000 1.124 35 N HN -0.133 8.479 8.380 -0.016 -0.241 0.458 36 T N 1.809 116.053 114.554 -0.516 0.000 2.943 36 T HA 0.428 4.703 4.350 -0.371 -0.148 0.284 36 T C -0.295 173.985 174.700 -0.700 0.000 1.015 36 T CA -0.053 61.766 62.100 -0.468 0.000 1.042 36 T CB 1.623 70.382 68.868 -0.182 0.000 1.055 36 T HN 0.175 8.198 8.240 -0.360 0.000 0.500 37 Y N 3.469 123.747 120.300 -0.037 0.000 2.535 37 Y HA 0.207 4.731 4.550 -0.043 0.000 0.341 37 Y C -2.062 173.734 175.900 -0.173 0.000 1.041 37 Y CA -0.732 57.330 58.100 -0.064 0.000 1.307 37 Y CB 0.839 39.290 38.460 -0.015 0.000 1.095 37 Y HN 0.113 8.313 8.280 -0.134 0.000 0.534 38 L N 4.509 125.659 121.223 -0.122 0.000 2.565 38 L HA 0.681 4.997 4.340 -0.306 -0.160 0.261 38 L C -2.817 173.879 176.870 -0.290 0.000 0.932 38 L CA -0.090 54.545 54.840 -0.342 0.000 0.878 38 L CB 3.936 45.541 42.059 -0.757 0.000 1.333 38 L HN 0.172 8.360 8.230 -0.070 0.000 0.409 39 N N 1.181 119.664 118.700 -0.361 0.000 2.469 39 N HA 0.436 5.176 4.740 -0.138 -0.082 0.286 39 N C -2.206 172.977 175.510 -0.546 0.000 1.275 39 N CA -1.228 51.632 53.050 -0.318 0.000 0.790 39 N CB 2.926 41.240 38.487 -0.288 0.000 1.446 39 N HN 0.396 8.518 8.380 -0.430 0.000 0.501 40 W N -3.495 117.565 121.300 -0.399 0.000 2.762 40 W HA 0.308 4.951 4.660 -0.181 -0.092 0.355 40 W C -1.010 175.247 176.519 -0.438 0.000 1.124 40 W CA -0.713 56.469 57.345 -0.270 0.000 1.141 40 W CB 4.188 33.624 29.460 -0.040 0.000 1.432 40 W HN 0.806 8.853 8.180 -0.058 0.099 0.586 41 Y N -4.638 115.975 120.300 0.522 0.000 2.597 41 Y HA 0.663 5.508 4.550 0.242 -0.150 0.340 41 Y C -1.475 174.624 175.900 0.331 0.000 1.097 41 Y CA -1.277 57.039 58.100 0.359 0.000 1.037 41 Y CB 4.679 43.345 38.460 0.343 0.000 1.305 41 Y HN 0.781 9.508 8.280 0.745 0.000 0.463 42 L N 0.348 121.759 121.223 0.312 0.000 2.526 42 L HA 0.759 5.100 4.340 -0.303 -0.183 0.263 42 L C -2.556 174.310 176.870 -0.007 0.000 0.943 42 L CA -0.458 54.307 54.840 -0.125 0.000 0.859 42 L CB 4.286 46.103 42.059 -0.404 0.000 1.313 42 L HN 0.284 8.726 8.230 0.353 0.000 0.406 43 Q N 3.013 122.827 119.800 0.023 0.000 2.451 43 Q HA 0.502 4.845 4.340 0.006 0.000 0.281 43 Q C -1.022 174.990 176.000 0.019 0.000 1.099 43 Q CA -1.608 54.227 55.803 0.053 0.000 0.806 43 Q CB 5.053 33.872 28.738 0.134 0.000 1.419 43 Q HN 0.600 8.856 8.270 -0.022 0.000 0.427 44 K N 2.699 123.106 120.400 0.012 0.000 3.862 44 K HA 0.132 4.462 4.320 0.016 0.000 0.243 44 K C 0.747 177.363 176.600 0.026 0.000 1.020 44 K CA -0.142 56.154 56.287 0.015 0.000 1.799 44 K CB 0.695 33.199 32.500 0.006 0.000 2.987 44 K HN 0.340 8.592 8.250 0.004 0.000 0.818 45 A N -1.239 121.591 122.820 0.017 0.000 1.861 45 A HA 0.078 4.413 4.320 0.024 0.000 0.212 45 A C 0.349 177.937 177.584 0.006 0.000 1.199 45 A CA 1.312 53.359 52.037 0.016 0.000 0.613 45 A CB 0.342 19.350 19.000 0.013 0.000 0.846 45 A HN 0.081 8.239 8.150 0.013 0.000 0.446 46 G N -2.759 106.039 108.800 -0.002 0.000 5.528 46 G HA2 0.035 3.983 3.960 -0.019 0.000 0.194 46 G HA3 0.035 3.987 3.960 -0.012 0.000 0.194 46 G C -1.546 173.343 174.900 -0.018 0.000 0.679 46 G CA 0.070 45.162 45.100 -0.013 0.000 0.640 46 G HN -0.136 8.154 8.290 -0.000 0.000 0.397 47 Q N -0.208 119.581 119.800 -0.018 0.000 2.207 47 Q HA 0.309 4.637 4.340 -0.020 0.000 0.237 47 Q C -0.703 175.276 176.000 -0.034 0.000 0.998 47 Q CA -1.382 54.408 55.803 -0.021 0.000 0.951 47 Q CB 2.325 31.054 28.738 -0.015 0.000 1.213 47 Q HN 0.008 8.269 8.270 -0.014 0.000 0.499 48 S N 1.399 117.079 115.700 -0.035 0.000 2.573 48 S HA 0.068 4.505 4.470 -0.055 0.000 0.277 48 S C -1.450 173.118 174.600 -0.053 0.000 1.346 48 S CA -0.712 57.460 58.200 -0.047 0.000 1.034 48 S CB -0.894 62.281 63.200 -0.041 0.000 0.879 48 S HN 0.125 8.419 8.310 -0.028 0.000 0.528 49 P HA -0.100 4.276 4.420 -0.072 0.000 0.266 49 P C -1.354 175.923 177.300 -0.037 0.000 1.195 49 P CA 0.028 63.085 63.100 -0.072 0.000 0.768 49 P CB 0.409 32.038 31.700 -0.119 0.000 0.838 50 K N 2.288 122.692 120.400 0.007 0.000 2.270 50 K HA 0.330 4.615 4.320 -0.058 0.000 0.255 50 K C -1.834 174.818 176.600 0.086 0.000 0.936 50 K CA -1.109 55.174 56.287 -0.005 0.000 0.809 50 K CB 3.140 35.616 32.500 -0.040 0.000 1.131 50 K HN -0.150 8.117 8.250 0.028 0.000 0.427 51 L N 5.272 126.490 121.223 -0.009 0.000 2.333 51 L HA 0.309 4.742 4.340 0.154 0.000 0.280 51 L C -1.177 175.694 176.870 0.002 0.000 1.004 51 L CA -0.472 54.390 54.840 0.037 0.000 0.820 51 L CB 1.750 43.787 42.059 -0.037 0.000 1.247 51 L HN 0.430 8.582 8.230 -0.130 0.000 0.416 52 L N 4.224 125.476 121.223 0.047 0.000 2.349 52 L HA 0.163 4.485 4.340 -0.030 0.000 0.200 52 L C -0.953 175.983 176.870 0.109 0.000 1.064 52 L CA 0.800 55.641 54.840 0.001 0.000 0.821 52 L CB 1.234 43.217 42.059 -0.126 0.000 1.027 52 L HN 0.425 8.715 8.230 0.101 0.000 0.476 53 I N -5.777 114.870 120.570 0.128 0.000 2.582 53 I HA 0.479 4.813 4.170 0.000 -0.163 0.292 53 I C -0.367 175.808 176.117 0.096 0.000 1.066 53 I CA -2.483 58.860 61.300 0.072 0.000 1.053 53 I CB 2.744 40.789 38.000 0.076 0.000 1.241 53 I HN -0.920 7.388 8.210 0.163 0.000 0.421 54 Y N 1.254 121.610 120.300 0.093 0.000 2.426 54 Y HA 0.245 4.772 4.550 -0.039 0.000 0.249 54 Y C -1.527 174.387 175.900 0.024 0.000 1.103 54 Y CA -1.685 56.435 58.100 0.033 0.000 1.256 54 Y CB 1.891 40.397 38.460 0.076 0.000 1.208 54 Y HN 0.136 8.022 8.280 -0.656 0.000 0.519 55 K N 0.256 120.428 120.400 -0.380 0.000 2.740 55 K HA 0.367 4.744 4.320 -0.067 -0.097 0.246 55 K C -0.811 175.680 176.600 -0.181 0.000 1.021 55 K CA -1.151 55.019 56.287 -0.196 0.000 1.021 55 K CB 2.331 34.740 32.500 -0.152 0.000 1.233 55 K HN -0.947 6.886 8.250 -0.695 0.000 0.497 56 V N 5.781 125.633 119.914 -0.103 0.000 0.638 56 V HA -0.547 3.593 4.120 0.034 0.000 0.092 56 V C -1.402 174.712 176.094 0.033 0.000 1.438 56 V CA 4.407 66.707 62.300 0.001 0.000 3.263 56 V CB -0.265 31.577 31.823 0.031 0.000 0.519 56 V HN 0.092 8.197 8.190 -0.142 0.000 0.523 57 S N -2.885 112.789 115.700 -0.043 0.000 2.593 57 S HA -0.005 4.542 4.470 -0.023 -0.091 0.235 57 S C 0.678 175.201 174.600 -0.128 0.000 1.059 57 S CA -0.188 57.981 58.200 -0.051 0.000 0.953 57 S CB 1.237 64.423 63.200 -0.024 0.000 0.897 57 S HN 0.019 8.260 8.310 -0.074 0.024 0.507 58 N N 4.343 122.902 118.700 -0.236 0.000 2.347 58 N HA -0.263 4.371 4.740 -0.177 0.000 0.278 58 N C -0.715 174.540 175.510 -0.426 0.000 1.367 58 N CA 1.061 53.891 53.050 -0.367 0.000 0.898 58 N CB 0.410 38.509 38.487 -0.648 0.000 1.203 58 N HN -0.033 8.216 8.380 -0.217 0.000 0.491 59 R N 1.791 122.222 120.500 -0.115 0.000 2.615 59 R HA 0.328 4.865 4.340 0.034 -0.176 0.270 59 R C 0.046 176.495 176.300 0.247 0.000 1.081 59 R CA -0.317 55.809 56.100 0.044 0.000 1.154 59 R CB 1.187 31.530 30.300 0.072 0.000 1.063 59 R HN -0.353 7.879 8.270 -0.064 0.000 0.519 60 F N 1.831 121.898 119.950 0.195 0.000 2.380 60 F HA 0.118 4.892 4.527 0.412 0.000 0.325 60 F C -0.063 175.818 175.800 0.135 0.000 1.136 60 F CA -0.767 57.383 58.000 0.250 0.000 1.171 60 F CB 2.459 41.566 39.000 0.179 0.000 1.230 60 F HN 0.248 8.773 8.300 0.375 0.000 0.554 61 S N 4.131 119.078 115.700 -1.254 0.000 2.898 61 S HA -0.149 4.106 4.470 -0.360 0.000 0.324 61 S C 0.151 174.501 174.600 -0.417 0.000 1.171 61 S CA 0.557 58.293 58.200 -0.774 0.000 1.288 61 S CB -1.807 60.897 63.200 -0.827 0.000 1.490 61 S HN 0.262 7.299 8.310 -2.121 0.000 0.570 62 G N 2.767 111.534 108.800 -0.055 0.000 2.902 62 G HA2 -0.236 3.759 3.960 0.058 0.000 0.215 62 G HA3 -0.236 3.845 3.960 0.202 0.000 0.215 62 G C -1.068 173.920 174.900 0.146 0.000 0.976 62 G CA 0.042 45.206 45.100 0.107 0.000 0.794 62 G HN 0.104 8.352 8.290 -0.045 0.015 0.557 63 V N 4.686 124.696 119.914 0.160 0.000 2.408 63 V HA 0.419 4.595 4.120 0.094 0.000 0.267 63 V C -1.554 174.616 176.094 0.126 0.000 1.047 63 V CA -2.885 59.492 62.300 0.128 0.000 0.937 63 V CB 0.261 32.166 31.823 0.137 0.000 0.999 63 V HN -0.278 7.906 8.190 0.156 0.100 0.472 64 P HA 0.091 4.571 4.420 0.101 0.000 0.269 64 P C 0.134 177.530 177.300 0.159 0.000 1.215 64 P CA -0.404 62.784 63.100 0.146 0.000 0.780 64 P CB 0.795 32.594 31.700 0.166 0.000 0.898 65 D N 0.544 121.000 120.400 0.094 0.000 2.389 65 D HA -0.286 4.395 4.640 0.067 0.000 0.221 65 D C 1.313 177.641 176.300 0.047 0.000 0.974 65 D CA 2.461 56.499 54.000 0.063 0.000 0.923 65 D CB -0.257 40.560 40.800 0.029 0.000 0.892 65 D HN 0.288 8.702 8.370 0.073 0.000 0.518 66 R N -3.286 117.254 120.500 0.067 0.000 2.152 66 R HA -0.276 4.009 4.340 -0.092 0.000 0.232 66 R C 0.197 176.372 176.300 -0.208 0.000 1.117 66 R CA 2.002 58.066 56.100 -0.061 0.000 0.981 66 R CB 0.128 30.402 30.300 -0.044 0.000 0.870 66 R HN -0.289 7.956 8.270 0.118 0.096 0.451 67 F N -2.097 117.831 119.950 -0.038 0.000 2.408 67 F HA 0.431 5.034 4.527 -0.113 -0.144 0.344 67 F C -0.897 174.847 175.800 -0.094 0.000 1.112 67 F CA 0.282 58.236 58.000 -0.077 0.000 1.096 67 F CB 1.870 40.846 39.000 -0.040 0.000 1.129 67 F HN -0.476 7.997 8.300 0.334 0.027 0.486 68 S N 1.825 117.512 115.700 -0.021 0.000 2.548 68 S HA 0.304 4.766 4.470 -0.012 0.000 0.276 68 S C -1.988 172.546 174.600 -0.110 0.000 1.129 68 S CA -0.880 57.290 58.200 -0.049 0.000 0.931 68 S CB 2.969 66.131 63.200 -0.063 0.000 1.068 68 S HN 0.506 8.749 8.310 -0.113 0.000 0.480 69 G N 2.629 111.381 108.800 -0.080 0.000 2.461 69 G HA2 0.605 4.729 3.960 -0.136 0.000 0.323 69 G HA3 0.605 4.655 3.960 -0.047 -0.118 0.323 69 G C -2.367 172.556 174.900 0.038 0.000 1.229 69 G CA -1.305 43.758 45.100 -0.063 0.000 0.941 69 G HN 0.283 8.545 8.290 -0.047 0.000 0.477 70 S N 1.964 117.719 115.700 0.091 0.000 2.727 70 S HA 0.404 4.947 4.470 0.121 0.000 0.278 70 S C -1.787 172.899 174.600 0.144 0.000 1.186 70 S CA -0.692 57.570 58.200 0.104 0.000 0.836 70 S CB 1.143 64.363 63.200 0.034 0.000 1.186 70 S HN 0.152 8.520 8.310 0.096 0.000 0.499 71 G N -0.692 108.158 108.800 0.083 0.000 2.347 71 G HA2 -0.045 3.896 3.960 -0.031 0.000 0.341 71 G HA3 -0.045 4.011 3.960 -0.030 -0.114 0.341 71 G C -2.255 172.615 174.900 -0.050 0.000 1.287 71 G CA -0.299 44.797 45.100 -0.007 0.000 0.984 71 G HN -0.072 8.257 8.290 0.065 0.000 0.526 72 S N -0.017 115.575 115.700 -0.179 0.000 2.671 72 S HA 0.154 4.592 4.470 -0.053 0.000 0.272 72 S C 1.570 176.036 174.600 -0.224 0.000 1.174 72 S CA -1.943 56.169 58.200 -0.146 0.000 1.004 72 S CB 1.387 64.503 63.200 -0.139 0.000 1.077 72 S HN 0.041 8.210 8.310 -0.236 0.000 0.553 73 G N 0.076 108.834 108.800 -0.070 0.000 2.498 73 G HA2 -0.204 3.928 3.960 0.285 0.000 0.219 73 G HA3 -0.204 3.804 3.960 0.079 0.000 0.219 73 G C -0.302 174.561 174.900 -0.061 0.000 1.119 73 G CA 2.466 47.606 45.100 0.066 0.000 0.766 73 G HN 0.699 8.963 8.290 -0.043 0.000 0.552 74 T N -5.498 108.880 114.554 -0.293 0.000 3.182 74 T HA 0.136 4.384 4.350 -0.170 0.000 0.277 74 T C -1.401 172.982 174.700 -0.527 0.000 1.013 74 T CA -2.280 59.643 62.100 -0.295 0.000 0.900 74 T CB -0.102 68.685 68.868 -0.135 0.000 1.098 74 T HN -0.517 7.500 8.240 -0.268 0.062 0.543 75 D N 1.610 121.411 120.400 -0.998 0.000 2.891 75 D HA 0.282 4.602 4.640 -0.533 0.000 0.224 75 D C -2.759 172.940 176.300 -1.002 0.000 1.321 75 D CA 0.702 54.244 54.000 -0.763 0.000 0.929 75 D CB 4.188 44.783 40.800 -0.341 0.000 1.551 75 D HN -0.195 7.228 8.370 -1.256 0.193 0.574 76 F N 2.581 122.585 119.950 0.091 0.000 2.547 76 F HA 0.697 5.517 4.527 0.153 -0.201 0.316 76 F C -0.999 174.992 175.800 0.317 0.000 1.121 76 F CA -1.749 56.363 58.000 0.185 0.000 0.911 76 F CB 3.920 43.023 39.000 0.171 0.000 1.179 76 F HN -0.157 8.038 8.300 -0.175 0.000 0.443 77 T N 3.003 117.802 114.554 0.409 0.000 2.900 77 T HA 0.813 5.610 4.350 0.388 -0.214 0.295 77 T C -1.840 172.815 174.700 -0.075 0.000 1.044 77 T CA -0.981 61.263 62.100 0.240 0.000 0.995 77 T CB 3.304 72.214 68.868 0.069 0.000 1.072 77 T HN 0.949 9.392 8.240 0.337 0.000 0.473 78 L N 5.790 126.744 121.223 -0.448 0.000 2.297 78 L HA 0.400 4.397 4.340 -0.769 -0.119 0.277 78 L C -2.050 174.544 176.870 -0.460 0.000 1.040 78 L CA -1.047 53.302 54.840 -0.820 0.000 0.867 78 L CB 1.218 42.373 42.059 -1.507 0.000 1.244 78 L HN 0.844 8.787 8.230 -0.284 0.117 0.433 79 K N 6.698 126.904 120.400 -0.323 0.000 2.143 79 K HA 0.457 4.848 4.320 -0.269 -0.232 0.272 79 K C -1.486 174.908 176.600 -0.343 0.000 1.001 79 K CA -1.015 55.109 56.287 -0.272 0.000 0.915 79 K CB 2.607 34.999 32.500 -0.180 0.000 1.047 79 K HN 0.617 8.697 8.250 -0.284 0.000 0.458 80 I N 4.812 125.153 120.570 -0.382 0.000 2.498 80 I HA 0.715 4.791 4.170 -0.607 -0.270 0.290 80 I C 0.558 176.479 176.117 -0.327 0.000 1.032 80 I CA -1.833 59.157 61.300 -0.518 0.000 1.073 80 I CB 3.140 40.729 38.000 -0.685 0.000 1.251 80 I HN -0.210 7.707 8.210 -0.317 0.103 0.426 81 S N 6.336 121.865 115.700 -0.285 0.000 2.344 81 S HA -0.242 4.138 4.470 -0.150 0.000 0.217 81 S C -0.447 174.061 174.600 -0.153 0.000 1.033 81 S CA 4.162 62.257 58.200 -0.175 0.000 1.017 81 S CB 0.376 63.498 63.200 -0.130 0.000 0.941 81 S HN 0.378 8.383 8.310 -0.331 0.106 0.430 82 R N -1.936 118.470 120.500 -0.156 0.000 2.422 82 R HA 0.467 4.975 4.340 -0.100 -0.228 0.307 82 R C -1.434 174.797 176.300 -0.115 0.000 1.004 82 R CA -1.984 54.051 56.100 -0.109 0.000 0.882 82 R CB 1.182 31.442 30.300 -0.066 0.000 1.164 82 R HN -0.723 7.438 8.270 -0.182 0.000 0.489 83 V N 5.999 125.847 119.914 -0.110 0.000 2.400 83 V HA -0.177 3.881 4.120 -0.103 0.000 0.263 83 V C -0.772 175.311 176.094 -0.019 0.000 1.026 83 V CA 0.712 62.965 62.300 -0.077 0.000 1.077 83 V CB -0.638 31.145 31.823 -0.068 0.000 1.054 83 V HN 0.715 8.727 8.190 -0.108 0.113 0.477 84 E N 9.149 129.356 120.200 0.012 0.000 3.466 84 E HA 0.092 4.453 4.350 0.019 0.000 0.265 84 E C 0.309 176.941 176.600 0.055 0.000 1.291 84 E CA -1.037 55.383 56.400 0.034 0.000 1.226 84 E CB 0.956 30.685 29.700 0.049 0.000 1.404 84 E HN -0.171 8.432 8.360 0.016 -0.233 0.697 85 A N -1.057 121.796 122.820 0.054 0.000 2.016 85 A HA -0.135 4.217 4.320 0.054 0.000 0.217 85 A C 1.542 179.172 177.584 0.076 0.000 1.162 85 A CA 2.589 54.660 52.037 0.057 0.000 0.662 85 A CB -0.656 18.370 19.000 0.043 0.000 0.812 85 A HN 0.307 8.485 8.150 0.048 0.000 0.450 86 E N -2.132 118.122 120.200 0.091 0.000 2.158 86 E HA -0.246 4.152 4.350 0.080 0.000 0.191 86 E C 0.828 177.521 176.600 0.155 0.000 0.982 86 E CA 2.060 58.523 56.400 0.105 0.000 0.823 86 E CB -0.300 29.463 29.700 0.106 0.000 0.766 86 E HN -0.017 8.372 8.360 0.088 0.024 0.468 87 D N -1.282 119.246 120.400 0.213 0.000 2.263 87 D HA -0.154 4.775 4.640 0.482 0.000 0.208 87 D C 0.424 176.910 176.300 0.309 0.000 0.971 87 D CA 1.977 56.189 54.000 0.353 0.000 0.867 87 D CB -0.212 40.765 40.800 0.295 0.000 0.929 87 D HN 0.125 8.601 8.370 0.175 0.000 0.492 88 L N -2.725 118.609 121.223 0.184 0.000 2.492 88 L HA -0.478 4.077 4.340 0.173 -0.112 0.280 88 L C 1.154 178.094 176.870 0.117 0.000 1.240 88 L CA 1.356 56.284 54.840 0.148 0.000 0.831 88 L CB 0.278 42.392 42.059 0.092 0.000 1.100 88 L HN -0.993 7.180 8.230 0.147 0.145 0.505 89 G N 0.071 108.931 108.800 0.102 0.000 2.236 89 G HA2 -0.061 3.928 3.960 0.048 0.000 0.231 89 G HA3 -0.061 4.008 3.960 -0.001 -0.109 0.231 89 G C -2.382 172.541 174.900 0.038 0.000 1.334 89 G CA -0.597 44.529 45.100 0.044 0.000 1.137 89 G HN -0.218 8.143 8.290 0.118 0.000 0.482 90 I N -1.037 119.517 120.570 -0.027 0.000 2.474 90 I HA 0.554 4.833 4.170 -0.067 -0.149 0.294 90 I C -1.337 174.555 176.117 -0.374 0.000 1.005 90 I CA -1.241 59.996 61.300 -0.105 0.000 1.113 90 I CB 2.573 40.632 38.000 0.097 0.000 1.289 90 I HN 0.231 8.426 8.210 -0.025 0.000 0.436 91 Y N 3.019 123.003 120.300 -0.527 0.000 2.509 91 Y HA 0.401 5.096 4.550 0.014 -0.137 0.341 91 Y C -0.785 174.638 175.900 -0.796 0.000 1.038 91 Y CA -1.065 56.838 58.100 -0.328 0.000 1.089 91 Y CB 3.894 42.358 38.460 0.007 0.000 1.241 91 Y HN -0.113 7.989 8.280 -0.297 0.000 0.468 92 F N -2.027 118.223 119.950 0.500 0.000 2.715 92 F HA 0.219 4.906 4.527 0.266 0.000 0.318 92 F C -2.022 173.891 175.800 0.189 0.000 1.141 92 F CA -0.923 57.277 58.000 0.334 0.000 0.950 92 F CB 4.491 43.679 39.000 0.314 0.000 1.374 92 F HN 0.280 8.882 8.300 0.674 0.102 0.477 93 c N -4.796 113.867 118.600 0.105 0.000 3.288 93 c HA 0.743 5.125 4.570 -0.487 -0.104 0.318 93 c C -2.101 171.726 174.090 -0.438 0.000 1.356 93 c CA -2.033 54.014 56.329 -0.469 0.000 1.359 93 c CB 4.020 45.827 42.510 -1.171 0.000 1.688 93 c HN 0.724 9.095 8.230 0.234 0.000 0.467 94 S N -1.088 114.231 115.700 -0.636 0.000 2.625 94 S HA 0.583 4.628 4.470 -0.708 0.000 0.271 94 S C -1.728 172.559 174.600 -0.522 0.000 1.161 94 S CA -0.569 57.161 58.200 -0.784 0.000 0.820 94 S CB 4.199 66.501 63.200 -1.497 0.000 1.137 94 S HN 0.727 8.617 8.310 -0.700 0.000 0.470 95 Q N -0.826 118.749 119.800 -0.376 0.000 2.413 95 Q HA 0.488 4.812 4.340 -0.221 -0.116 0.276 95 Q C -0.083 175.877 176.000 -0.068 0.000 1.099 95 Q CA -1.283 54.408 55.803 -0.187 0.000 0.814 95 Q CB 2.944 31.625 28.738 -0.095 0.000 1.379 95 Q HN 0.028 8.056 8.270 -0.402 0.000 0.436 96 T N -0.621 113.942 114.554 0.016 0.000 3.483 96 T HA 0.378 4.729 4.350 0.002 0.000 0.258 96 T C -0.781 173.920 174.700 0.002 0.000 1.013 96 T CA -1.401 60.700 62.100 0.001 0.000 1.078 96 T CB 0.031 68.873 68.868 -0.044 0.000 1.111 96 T HN 0.551 8.698 8.240 0.056 0.127 0.538 97 T N 2.026 116.661 114.554 0.134 0.000 3.071 97 T HA 0.169 4.672 4.350 0.254 0.000 0.239 97 T C -0.158 174.587 174.700 0.076 0.000 0.997 97 T CA 0.971 63.201 62.100 0.215 0.000 1.134 97 T CB 1.260 70.330 68.868 0.336 0.000 0.928 97 T HN -0.125 8.435 8.240 0.134 -0.239 0.453 98 H N 1.362 120.472 119.070 0.066 0.000 2.595 98 H HA 0.162 4.751 4.556 0.056 0.000 0.346 98 H C -1.921 173.428 175.328 0.035 0.000 1.181 98 H CA -0.453 55.626 56.048 0.050 0.000 1.242 98 H CB 2.569 32.359 29.762 0.046 0.000 1.652 98 H HN -0.242 8.487 8.280 0.291 -0.274 0.548 99 V N 1.677 121.668 119.914 0.129 0.000 2.540 99 V HA 0.255 4.514 4.120 0.080 -0.090 0.302 99 V C -1.758 174.387 176.094 0.085 0.000 1.035 99 V CA -4.398 57.950 62.300 0.080 0.000 0.873 99 V CB 2.272 34.115 31.823 0.034 0.000 0.992 99 V HN 0.046 8.311 8.190 0.125 0.000 0.428 100 P HA 0.324 4.779 4.420 0.060 0.000 0.274 100 P C -2.228 175.135 177.300 0.105 0.000 1.231 100 P CA -2.108 61.036 63.100 0.073 0.000 0.790 100 P CB -0.664 31.071 31.700 0.057 0.000 0.951 101 P HA 0.051 4.859 4.420 0.121 -0.315 0.264 101 P C -0.338 177.072 177.300 0.183 0.000 1.193 101 P CA -0.258 62.928 63.100 0.144 0.000 0.763 101 P CB 0.277 32.081 31.700 0.172 0.000 0.810 102 T N 0.841 115.467 114.554 0.119 0.000 2.780 102 T HA 0.096 4.538 4.350 0.153 0.000 0.294 102 T C -0.713 174.044 174.700 0.096 0.000 0.949 102 T CA -0.226 61.943 62.100 0.115 0.000 1.074 102 T CB 0.684 69.581 68.868 0.049 0.000 0.910 102 T HN 0.008 8.464 8.240 0.087 -0.164 0.501 103 F N 6.219 126.183 119.950 0.023 0.000 2.470 103 F HA 0.143 4.695 4.527 0.041 0.000 0.329 103 F C -0.046 175.780 175.800 0.043 0.000 1.072 103 F CA -0.375 57.645 58.000 0.033 0.000 0.989 103 F CB 3.897 42.908 39.000 0.017 0.000 1.193 103 F HN 0.177 8.669 8.300 0.320 0.000 0.481 104 G N -0.430 108.485 108.800 0.191 0.000 2.495 104 G HA2 0.239 4.325 3.960 0.212 0.000 0.294 104 G HA3 0.239 4.306 3.960 0.106 -0.044 0.294 104 G C -2.411 172.628 174.900 0.232 0.000 1.397 104 G CA 0.505 45.712 45.100 0.178 0.000 0.790 104 G HN 0.095 8.453 8.290 0.113 0.000 0.486 105 G N -2.374 106.565 108.800 0.231 0.000 2.440 105 G HA2 -0.205 3.840 3.960 0.143 0.000 0.684 105 G HA3 -0.205 3.932 3.960 0.295 0.000 0.684 105 G C -1.741 173.337 174.900 0.297 0.000 1.309 105 G CA -0.249 44.998 45.100 0.244 0.000 0.931 105 G HN 0.081 8.861 8.290 0.186 -0.378 0.612 106 G N -1.766 107.033 108.800 -0.002 0.000 3.829 106 G HA2 -0.151 3.531 3.960 -0.535 0.000 0.226 106 G HA3 -0.151 3.886 3.960 0.129 0.000 0.226 106 G C -1.137 173.696 174.900 -0.112 0.000 1.243 106 G CA 0.427 45.459 45.100 -0.114 0.000 1.211 106 G HN -0.128 8.138 8.290 -0.040 0.000 0.641 107 T N 4.394 118.873 114.554 -0.124 0.000 2.752 107 T HA -0.080 4.559 4.350 0.009 -0.283 0.295 107 T C -0.568 174.133 174.700 0.000 0.000 0.923 107 T CA 0.618 62.711 62.100 -0.011 0.000 1.112 107 T CB -0.120 68.775 68.868 0.044 0.000 0.884 107 T HN -0.522 7.613 8.240 -0.175 0.000 0.525 108 K N 8.646 129.057 120.400 0.018 0.000 2.292 108 K HA 0.120 4.463 4.320 0.038 0.000 0.290 108 K C -1.428 175.210 176.600 0.062 0.000 1.083 108 K CA -0.068 56.243 56.287 0.040 0.000 0.918 108 K CB 0.544 33.067 32.500 0.038 0.000 1.089 108 K HN 0.500 8.660 8.250 0.019 0.102 0.473 109 L N 7.894 129.181 121.223 0.105 0.000 2.358 109 L HA 0.183 4.560 4.340 0.063 0.000 0.274 109 L C -1.806 175.113 176.870 0.081 0.000 1.136 109 L CA -0.594 54.308 54.840 0.103 0.000 0.970 109 L CB 0.490 42.665 42.059 0.193 0.000 1.314 109 L HN 0.322 8.632 8.230 0.134 0.000 0.427 110 E N 2.737 122.968 120.200 0.053 0.000 2.195 110 E HA 0.368 4.748 4.350 0.050 0.000 0.271 110 E C -1.112 175.507 176.600 0.032 0.000 0.923 110 E CA -2.402 54.025 56.400 0.043 0.000 0.790 110 E CB 2.658 32.380 29.700 0.037 0.000 1.155 110 E HN -0.559 7.827 8.360 0.043 0.000 0.402 111 I N 2.363 122.951 120.570 0.030 0.000 2.634 111 I HA -0.007 4.356 4.170 0.017 -0.183 0.284 111 I C 0.874 177.000 176.117 0.016 0.000 1.124 111 I CA 0.608 61.921 61.300 0.020 0.000 1.417 111 I CB 0.465 38.477 38.000 0.021 0.000 1.396 111 I HN 0.382 8.612 8.210 0.034 0.000 0.571 112 K N 7.776 128.182 120.400 0.010 0.000 2.143 112 K HA -0.134 4.192 4.320 0.010 0.000 0.239 112 K C -0.171 176.434 176.600 0.008 0.000 1.048 112 K CA 0.302 56.594 56.287 0.008 0.000 0.867 112 K CB 0.828 33.331 32.500 0.004 0.000 1.088 112 K HN 0.094 8.349 8.250 0.008 0.000 0.510 113 R N 0.000 120.504 120.500 0.007 0.000 2.786 113 R HA 0.000 4.344 4.340 0.007 0.000 0.208 113 R CA 0.000 56.104 56.100 0.007 0.000 0.921 113 R CB 0.000 30.305 30.300 0.009 0.000 0.687 113 R HN 0.000 8.274 8.270 0.007 0.000 0.535