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 1maj_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 4.606 4.640 -0.057 0.000 0.175 1 D C 0.000 176.247 176.300 -0.088 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 V N 1.468 121.282 119.914 -0.166 0.000 2.485 2 V HA -0.138 3.884 4.120 -0.165 0.000 0.287 2 V C 0.057 176.104 176.094 -0.078 0.000 1.022 2 V CA 0.206 62.395 62.300 -0.185 0.000 1.067 2 V CB -0.103 31.500 31.823 -0.368 0.000 0.967 2 V HN 0.121 8.192 8.190 -0.200 0.000 0.479 3 V N 7.809 127.695 119.914 -0.047 0.000 2.732 3 V HA 0.042 4.156 4.120 -0.009 0.000 0.297 3 V C -0.699 175.395 176.094 0.000 0.000 1.060 3 V CA -0.103 62.188 62.300 -0.014 0.000 1.038 3 V CB 1.651 33.470 31.823 -0.006 0.000 1.003 3 V HN 0.276 8.434 8.190 -0.053 0.000 0.481 4 M N 5.553 125.158 119.600 0.009 0.000 2.027 4 M HA 0.628 5.384 4.480 0.027 -0.259 0.329 4 M C -0.487 175.830 176.300 0.029 0.000 0.971 4 M CA -1.417 53.891 55.300 0.014 0.000 0.933 4 M CB 1.621 34.209 32.600 -0.020 0.000 1.392 4 M HN 0.200 8.497 8.290 0.012 0.000 0.394 5 T N 7.569 122.146 114.554 0.038 0.000 2.738 5 T HA 0.002 4.378 4.350 0.043 0.000 0.294 5 T C -0.906 173.826 174.700 0.054 0.000 0.914 5 T CA 0.174 62.300 62.100 0.043 0.000 1.052 5 T CB 0.040 68.931 68.868 0.038 0.000 0.897 5 T HN 0.357 8.622 8.240 0.041 0.000 0.522 6 Q N 7.735 127.570 119.800 0.058 0.000 2.288 6 Q HA 0.067 4.455 4.340 0.080 0.000 0.254 6 Q C -0.508 175.535 176.000 0.071 0.000 0.932 6 Q CA 0.267 56.112 55.803 0.071 0.000 0.902 6 Q CB 1.749 30.529 28.738 0.071 0.000 1.203 6 Q HN 0.209 8.514 8.270 0.059 0.000 0.415 7 T N 3.215 117.822 114.554 0.088 0.000 2.830 7 T HA 0.410 4.790 4.350 0.049 0.000 0.322 7 T C -2.918 171.822 174.700 0.067 0.000 1.501 7 T CA -2.388 59.751 62.100 0.064 0.000 1.036 7 T CB 0.750 69.649 68.868 0.052 0.000 1.379 7 T HN 0.365 8.679 8.240 0.124 0.000 0.493 8 P HA 0.238 4.673 4.420 0.026 0.000 0.279 8 P C -0.349 176.964 177.300 0.022 0.000 1.282 8 P CA -0.891 62.222 63.100 0.023 0.000 0.788 8 P CB 1.013 32.717 31.700 0.007 0.000 1.139 9 L N -2.685 118.549 121.223 0.018 0.000 2.240 9 L HA -0.094 4.259 4.340 0.021 0.000 0.211 9 L C 0.724 177.601 176.870 0.012 0.000 1.106 9 L CA 2.109 56.960 54.840 0.018 0.000 0.793 9 L CB -0.062 42.009 42.059 0.020 0.000 0.927 9 L HN 0.194 8.434 8.230 0.017 0.000 0.446 10 S N -3.192 112.512 115.700 0.006 0.000 2.541 10 S HA 0.379 5.008 4.470 0.006 -0.155 0.280 10 S C -1.554 173.040 174.600 -0.009 0.000 1.112 10 S CA -0.626 57.576 58.200 0.002 0.000 0.925 10 S CB 2.071 65.274 63.200 0.005 0.000 1.067 10 S HN -0.620 7.665 8.310 0.006 0.029 0.479 11 L N 4.303 125.517 121.223 -0.016 0.000 2.502 11 L HA 0.455 4.774 4.340 -0.034 0.000 0.249 11 L C -2.727 174.125 176.870 -0.030 0.000 1.446 11 L CA -2.513 52.306 54.840 -0.035 0.000 0.887 11 L CB 1.998 44.016 42.059 -0.068 0.000 1.126 11 L HN 0.443 8.669 8.230 -0.007 0.000 0.509 12 P HA 0.159 4.792 4.420 -0.009 -0.219 0.269 12 P C -1.530 175.755 177.300 -0.024 0.000 1.263 12 P CA -0.741 62.349 63.100 -0.015 0.000 0.813 12 P CB -0.338 31.356 31.700 -0.010 0.000 0.868 13 V N -1.235 118.664 119.914 -0.026 0.000 3.007 13 V HA 0.308 4.408 4.120 -0.033 0.000 0.311 13 V C -1.873 174.206 176.094 -0.026 0.000 1.120 13 V CA -3.286 58.993 62.300 -0.035 0.000 0.980 13 V CB 3.382 35.171 31.823 -0.056 0.000 1.033 13 V HN -0.465 7.653 8.190 -0.020 0.060 0.429 14 S N 2.504 118.188 115.700 -0.027 0.000 2.584 14 S HA 0.143 4.605 4.470 -0.013 0.000 0.273 14 S C -0.125 174.462 174.600 -0.023 0.000 1.311 14 S CA -0.848 57.340 58.200 -0.020 0.000 1.034 14 S CB 0.661 63.850 63.200 -0.019 0.000 0.939 14 S HN -0.268 8.244 8.310 -0.031 -0.221 0.513 15 L N 3.079 124.294 121.223 -0.014 0.000 2.652 15 L HA -0.339 4.013 4.340 -0.018 -0.023 0.284 15 L C 0.506 177.364 176.870 -0.021 0.000 1.204 15 L CA 1.182 56.014 54.840 -0.014 0.000 1.105 15 L CB -2.481 39.578 42.059 -0.001 0.000 1.393 15 L HN 0.590 8.815 8.230 -0.008 0.000 0.452 16 G N 2.224 111.003 108.800 -0.035 0.000 3.617 16 G HA2 -0.091 3.846 3.960 -0.039 0.000 0.217 16 G HA3 -0.091 3.851 3.960 -0.030 0.000 0.217 16 G C -0.332 174.537 174.900 -0.052 0.000 0.967 16 G CA -0.150 44.927 45.100 -0.039 0.000 0.878 16 G HN 0.335 8.582 8.290 -0.044 0.017 0.439 17 D N 1.664 122.032 120.400 -0.054 0.000 2.384 17 D HA 0.108 4.715 4.640 -0.056 0.000 0.244 17 D C -0.710 175.538 176.300 -0.088 0.000 1.251 17 D CA 0.114 54.077 54.000 -0.062 0.000 0.961 17 D CB 0.645 41.412 40.800 -0.054 0.000 1.116 17 D HN -0.129 8.213 8.370 -0.046 0.000 0.484 18 Q N -1.999 117.746 119.800 -0.091 0.000 2.243 18 Q HA 0.337 4.797 4.340 -0.146 -0.208 0.252 18 Q C -0.774 175.146 176.000 -0.134 0.000 0.909 18 Q CA -0.348 55.382 55.803 -0.121 0.000 0.922 18 Q CB 1.480 30.155 28.738 -0.105 0.000 1.215 18 Q HN 0.170 8.394 8.270 -0.076 0.000 0.427 19 A N 4.819 127.530 122.820 -0.182 0.000 2.355 19 A HA 0.413 4.641 4.320 -0.153 0.000 0.317 19 A C -1.992 175.452 177.584 -0.233 0.000 1.094 19 A CA -1.122 50.796 52.037 -0.197 0.000 0.764 19 A CB 2.590 21.450 19.000 -0.234 0.000 1.230 19 A HN 0.121 8.141 8.150 -0.216 0.000 0.448 20 S N 2.707 118.293 115.700 -0.191 0.000 2.745 20 S HA 0.446 4.925 4.470 -0.242 -0.154 0.283 20 S C -1.099 173.411 174.600 -0.150 0.000 1.170 20 S CA -0.987 57.103 58.200 -0.183 0.000 1.119 20 S CB 0.654 63.786 63.200 -0.114 0.000 1.035 20 S HN 0.229 8.446 8.310 -0.154 0.000 0.483 21 I N 6.180 126.626 120.570 -0.208 0.000 2.396 21 I HA 0.027 4.177 4.170 -0.033 0.000 0.292 21 I C -0.965 175.245 176.117 0.156 0.000 0.999 21 I CA -0.075 61.192 61.300 -0.054 0.000 1.310 21 I CB 1.277 39.220 38.000 -0.095 0.000 1.404 21 I HN 0.085 8.088 8.210 -0.346 0.000 0.496 22 S N 5.739 121.553 115.700 0.191 0.000 2.713 22 S HA 0.783 5.622 4.470 0.303 -0.187 0.283 22 S C -0.994 173.787 174.600 0.301 0.000 1.161 22 S CA -0.809 57.541 58.200 0.249 0.000 0.999 22 S CB 1.969 65.245 63.200 0.127 0.000 1.039 22 S HN 0.569 8.859 8.310 0.123 0.094 0.548 23 c N -0.654 118.111 118.600 0.276 0.000 2.924 23 c HA 0.390 5.221 4.570 0.128 -0.184 0.400 23 c C -1.517 172.703 174.090 0.216 0.000 1.032 23 c CA -0.065 56.377 56.329 0.189 0.000 1.236 23 c CB 2.567 45.113 42.510 0.060 0.000 1.660 23 c HN 0.589 8.986 8.230 0.278 0.000 0.510 24 R N 3.963 124.541 120.500 0.131 0.000 2.540 24 R HA 0.386 4.919 4.340 0.088 -0.140 0.287 24 R C -1.147 175.226 176.300 0.121 0.000 0.980 24 R CA -1.351 54.810 56.100 0.102 0.000 0.966 24 R CB 3.151 33.478 30.300 0.044 0.000 1.106 24 R HN 0.513 8.841 8.270 0.097 0.000 0.480 25 S N 3.061 118.841 115.700 0.133 0.000 2.552 25 S HA 0.695 5.451 4.470 0.080 -0.238 0.314 25 S C 1.098 175.725 174.600 0.045 0.000 1.099 25 S CA -1.485 56.786 58.200 0.119 0.000 1.070 25 S CB 2.119 65.472 63.200 0.254 0.000 0.998 25 S HN -0.058 8.165 8.310 0.096 0.145 0.474 26 S N 6.954 122.657 115.700 0.005 0.000 2.432 26 S HA -0.490 3.974 4.470 -0.010 0.000 0.266 26 S C -0.192 174.396 174.600 -0.019 0.000 1.076 26 S CA 4.566 62.755 58.200 -0.019 0.000 1.320 26 S CB 0.257 63.427 63.200 -0.049 0.000 1.222 26 S HN 0.516 8.720 8.310 0.002 0.107 0.439 27 Q N -0.348 119.427 119.800 -0.042 0.000 2.404 27 Q HA 0.142 4.479 4.340 -0.005 0.000 0.368 27 Q C -1.120 174.899 176.000 0.033 0.000 0.939 27 Q CA -1.166 54.627 55.803 -0.017 0.000 1.099 27 Q CB -0.119 28.596 28.738 -0.038 0.000 1.284 27 Q HN -0.083 8.134 8.270 -0.088 0.000 0.421 28 S N -1.400 114.341 115.700 0.068 0.000 3.760 28 S HA -0.374 4.400 4.470 0.184 -0.193 0.734 28 S C -0.723 174.054 174.600 0.295 0.000 1.581 28 S CA 1.381 59.680 58.200 0.164 0.000 1.575 28 S CB -0.119 63.154 63.200 0.122 0.000 0.391 28 S HN 0.062 8.236 8.310 0.047 0.164 0.901 29 L N 0.368 121.828 121.223 0.395 0.000 3.094 29 L HA 0.301 5.148 4.340 0.846 0.000 0.254 29 L C -0.502 176.531 176.870 0.271 0.000 1.298 29 L CA -1.384 53.720 54.840 0.439 0.000 1.050 29 L CB 0.719 42.925 42.059 0.244 0.000 1.420 29 L HN -0.158 8.331 8.230 0.432 0.000 0.548 30 V N 0.954 121.013 119.914 0.243 0.000 2.385 30 V HA -0.011 4.356 4.120 0.142 -0.162 0.269 30 V C 0.051 176.214 176.094 0.114 0.000 1.043 30 V CA -0.564 61.829 62.300 0.155 0.000 0.906 30 V CB -0.379 31.520 31.823 0.125 0.000 0.995 30 V HN -0.399 7.884 8.190 0.281 0.076 0.467 31 H N 8.887 127.994 119.070 0.062 0.000 2.703 31 H HA -0.071 4.428 4.556 -0.094 0.000 0.377 31 H C 0.295 175.654 175.328 0.051 0.000 1.392 31 H CA 0.143 56.208 56.048 0.029 0.000 1.458 31 H CB 2.436 32.293 29.762 0.158 0.000 1.529 31 H HN 0.684 9.136 8.280 0.287 0.000 0.619 32 S N 2.241 117.805 115.700 -0.227 0.000 3.944 32 S HA -0.141 4.321 4.470 -0.013 0.000 0.215 32 S C -0.940 173.772 174.600 0.187 0.000 1.220 32 S CA 1.572 59.772 58.200 -0.000 0.000 0.950 32 S CB -2.148 60.999 63.200 -0.087 0.000 1.615 32 S HN 0.526 8.024 8.310 -1.353 0.000 0.466 33 N N 0.379 119.176 118.700 0.160 0.000 2.408 33 N HA -0.041 4.759 4.740 0.099 0.000 0.332 33 N C 0.102 175.669 175.510 0.096 0.000 0.852 33 N CA 0.601 53.730 53.050 0.133 0.000 0.870 33 N CB 0.563 39.151 38.487 0.169 0.000 2.360 33 N HN 0.361 8.778 8.380 0.130 0.041 1.062 34 G N -0.156 108.706 108.800 0.103 0.000 2.145 34 G HA2 -0.338 3.659 3.960 0.062 0.000 0.145 34 G HA3 -0.338 3.651 3.960 0.048 0.000 0.145 34 G C -1.413 173.508 174.900 0.036 0.000 1.017 34 G CA -0.051 45.087 45.100 0.063 0.000 0.682 34 G HN -0.193 8.182 8.290 0.141 0.000 0.504 35 N N 0.462 119.191 118.700 0.047 0.000 2.314 35 N HA 0.308 4.966 4.740 -0.137 0.000 0.304 35 N C -1.592 173.795 175.510 -0.205 0.000 1.073 35 N CA -0.599 52.376 53.050 -0.124 0.000 0.822 35 N CB 3.049 41.431 38.487 -0.175 0.000 1.280 35 N HN -0.093 8.627 8.380 0.133 -0.260 0.489 36 T N 3.423 117.771 114.554 -0.343 0.000 2.779 36 T HA 0.690 5.237 4.350 -0.031 -0.216 0.280 36 T C -0.470 173.954 174.700 -0.460 0.000 0.987 36 T CA -0.511 61.458 62.100 -0.218 0.000 0.966 36 T CB 1.345 70.207 68.868 -0.011 0.000 0.933 36 T HN 0.348 8.389 8.240 -0.330 0.000 0.442 37 Y N 6.691 126.965 120.300 -0.043 0.000 2.919 37 Y HA 0.147 4.676 4.550 -0.035 0.000 0.341 37 Y C -2.224 173.602 175.900 -0.124 0.000 1.045 37 Y CA -1.116 56.949 58.100 -0.058 0.000 1.218 37 Y CB -0.807 37.627 38.460 -0.044 0.000 1.137 37 Y HN 0.590 8.993 8.280 0.204 0.000 0.577 38 L N 1.607 122.769 121.223 -0.102 0.000 2.431 38 L HA 0.277 4.543 4.340 -0.280 -0.094 0.260 38 L C -1.244 175.543 176.870 -0.139 0.000 1.098 38 L CA -1.144 53.549 54.840 -0.245 0.000 0.800 38 L CB 3.093 44.884 42.059 -0.445 0.000 1.210 38 L HN 0.153 8.169 8.230 -0.129 0.137 0.465 39 N N 0.541 119.099 118.700 -0.236 0.000 2.685 39 N HA 0.263 5.229 4.740 0.034 -0.206 0.252 39 N C -0.848 174.575 175.510 -0.145 0.000 1.261 39 N CA -0.462 52.510 53.050 -0.131 0.000 0.768 39 N CB 2.169 40.522 38.487 -0.224 0.000 1.304 39 N HN -0.085 8.063 8.380 -0.387 0.000 0.536 40 W N 3.897 125.204 121.300 0.011 0.000 2.160 40 W HA -0.228 4.492 4.660 0.100 0.000 0.352 40 W C -0.421 176.242 176.519 0.240 0.000 1.288 40 W CA 2.230 59.646 57.345 0.118 0.000 1.279 40 W CB 1.002 30.564 29.460 0.170 0.000 1.181 40 W HN 0.265 8.619 8.180 0.290 0.000 0.593 41 Y N -0.069 120.479 120.300 0.414 0.000 2.625 41 Y HA 0.497 5.285 4.550 0.157 -0.144 0.338 41 Y C -2.220 173.820 175.900 0.233 0.000 1.123 41 Y CA -1.200 57.051 58.100 0.252 0.000 1.046 41 Y CB 5.112 43.686 38.460 0.190 0.000 1.299 41 Y HN 0.840 9.553 8.280 0.841 0.071 0.464 42 L N 0.873 121.937 121.223 -0.266 0.000 2.545 42 L HA 0.604 4.920 4.340 -0.283 -0.146 0.258 42 L C -3.125 173.554 176.870 -0.318 0.000 0.942 42 L CA -0.131 54.465 54.840 -0.407 0.000 0.855 42 L CB 4.471 46.062 42.059 -0.779 0.000 1.374 42 L HN 0.016 7.746 8.230 -0.834 0.000 0.411 43 Q N 3.616 123.382 119.800 -0.056 0.000 2.377 43 Q HA 0.437 4.692 4.340 -0.142 0.000 0.279 43 Q C -2.117 173.905 176.000 0.036 0.000 1.049 43 Q CA -1.087 54.696 55.803 -0.034 0.000 0.825 43 Q CB 4.192 32.939 28.738 0.015 0.000 1.401 43 Q HN 0.375 8.671 8.270 0.044 0.000 0.404 44 K N 4.465 124.867 120.400 0.003 0.000 2.632 44 K HA 0.237 4.582 4.320 0.042 0.000 0.267 44 K C -0.003 176.620 176.600 0.039 0.000 1.028 44 K CA -1.415 54.888 56.287 0.026 0.000 1.045 44 K CB 1.380 33.886 32.500 0.009 0.000 1.400 44 K HN 0.319 8.551 8.250 -0.030 0.000 0.522 45 A N 0.486 123.327 122.820 0.035 0.000 2.981 45 A HA -0.072 4.274 4.320 0.044 0.000 0.280 45 A C -0.091 177.504 177.584 0.019 0.000 1.797 45 A CA 0.679 52.736 52.037 0.033 0.000 1.456 45 A CB -2.405 16.613 19.000 0.031 0.000 1.057 45 A HN 0.280 8.450 8.150 0.032 0.000 0.602 46 G N 2.513 111.321 108.800 0.014 0.000 2.368 46 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.290 46 G HA3 -0.358 3.603 3.960 0.003 0.000 0.290 46 G C -1.278 173.619 174.900 -0.005 0.000 1.098 46 G CA 0.018 45.118 45.100 0.001 0.000 1.073 46 G HN 0.015 8.283 8.290 0.020 0.034 0.511 47 Q N -0.435 119.358 119.800 -0.012 0.000 3.252 47 Q HA 0.272 4.604 4.340 -0.014 0.000 0.324 47 Q C -1.597 174.383 176.000 -0.033 0.000 0.963 47 Q CA -1.858 53.934 55.803 -0.019 0.000 0.820 47 Q CB 3.106 31.835 28.738 -0.016 0.000 1.497 47 Q HN -0.044 8.538 8.270 -0.014 -0.320 0.484 48 S N 1.742 117.419 115.700 -0.038 0.000 2.474 48 S HA 0.288 4.733 4.470 -0.042 0.000 0.276 48 S C -1.209 173.335 174.600 -0.094 0.000 1.227 48 S CA -2.301 55.869 58.200 -0.050 0.000 1.050 48 S CB 0.534 63.712 63.200 -0.036 0.000 0.939 48 S HN 0.114 8.406 8.310 -0.031 0.000 0.490 49 P HA 0.099 4.443 4.420 -0.339 -0.127 0.270 49 P C -1.264 175.864 177.300 -0.287 0.000 1.223 49 P CA -0.224 62.712 63.100 -0.272 0.000 0.785 49 P CB 0.708 32.297 31.700 -0.184 0.000 0.923 50 K N 0.557 120.675 120.400 -0.471 0.000 2.507 50 K HA 0.325 4.534 4.320 -0.184 0.000 0.251 50 K C -2.001 174.432 176.600 -0.278 0.000 0.943 50 K CA -0.908 55.200 56.287 -0.298 0.000 0.794 50 K CB 3.198 35.544 32.500 -0.256 0.000 1.188 50 K HN 0.151 7.964 8.250 -0.729 0.000 0.428 51 L N 5.727 126.902 121.223 -0.081 0.000 2.295 51 L HA 0.199 4.834 4.340 0.266 -0.136 0.285 51 L C -1.445 175.456 176.870 0.051 0.000 1.035 51 L CA -0.728 54.165 54.840 0.088 0.000 0.806 51 L CB 1.366 43.420 42.059 -0.009 0.000 1.214 51 L HN 0.277 8.455 8.230 -0.087 0.000 0.426 52 L N 3.692 124.999 121.223 0.141 0.000 2.562 52 L HA 0.148 4.468 4.340 -0.033 0.000 0.188 52 L C 0.515 177.560 176.870 0.293 0.000 1.342 52 L CA -0.495 54.409 54.840 0.108 0.000 1.104 52 L CB -0.307 41.821 42.059 0.116 0.000 1.257 52 L HN -0.349 8.037 8.230 0.260 0.000 0.632 53 I N -3.700 117.062 120.570 0.319 0.000 2.581 53 I HA 0.224 4.750 4.170 0.182 -0.248 0.288 53 I C 0.493 176.773 176.117 0.272 0.000 1.047 53 I CA 0.028 61.477 61.300 0.249 0.000 1.374 53 I CB 0.540 38.693 38.000 0.255 0.000 1.423 53 I HN -0.268 8.157 8.210 0.359 0.000 0.549 54 Y N 0.036 120.461 120.300 0.208 0.000 2.698 54 Y HA 0.421 5.118 4.550 0.096 -0.089 0.261 54 Y C -1.401 174.565 175.900 0.111 0.000 1.104 54 Y CA -1.662 56.532 58.100 0.157 0.000 1.145 54 Y CB 0.333 38.949 38.460 0.260 0.000 1.191 54 Y HN -0.135 7.751 8.280 -0.656 0.000 0.564 55 K N -1.848 118.436 120.400 -0.193 0.000 3.179 55 K HA 0.055 4.382 4.320 -0.079 -0.055 0.217 55 K C -1.635 174.873 176.600 -0.153 0.000 2.086 55 K CA 1.302 57.484 56.287 -0.174 0.000 1.488 55 K CB 1.979 34.313 32.500 -0.276 0.000 2.388 55 K HN -0.224 7.860 8.250 -0.176 0.060 0.586 56 V N -3.252 116.591 119.914 -0.118 0.000 3.091 56 V HA 0.002 4.142 4.120 0.034 0.000 0.245 56 V C -1.941 174.196 176.094 0.072 0.000 1.769 56 V CA 2.285 64.595 62.300 0.016 0.000 0.989 56 V CB 0.526 32.372 31.823 0.039 0.000 0.961 56 V HN 0.301 8.373 8.190 -0.197 0.000 0.382 57 S N -4.370 111.315 115.700 -0.024 0.000 2.699 57 S HA -0.029 4.557 4.470 0.042 -0.090 0.277 57 S C -0.512 174.057 174.600 -0.051 0.000 1.062 57 S CA -0.113 58.085 58.200 -0.002 0.000 1.116 57 S CB 1.220 64.425 63.200 0.009 0.000 0.977 57 S HN -0.207 8.035 8.310 -0.114 0.000 0.498 58 N N 3.705 122.311 118.700 -0.158 0.000 2.345 58 N HA -0.182 4.540 4.740 -0.030 0.000 0.243 58 N C -0.648 174.814 175.510 -0.080 0.000 1.246 58 N CA 1.518 54.474 53.050 -0.157 0.000 0.863 58 N CB 0.274 38.568 38.487 -0.322 0.000 1.096 58 N HN -0.003 8.259 8.380 -0.196 0.000 0.446 59 R N -0.021 120.569 120.500 0.151 0.000 2.346 59 R HA 0.058 4.677 4.340 0.271 -0.116 0.311 59 R C -0.630 175.967 176.300 0.494 0.000 0.983 59 R CA -0.751 55.519 56.100 0.283 0.000 0.880 59 R CB 1.244 31.661 30.300 0.195 0.000 1.100 59 R HN 0.207 8.562 8.270 0.142 0.000 0.453 60 F N 4.877 125.073 119.950 0.409 0.000 2.485 60 F HA -0.040 4.520 4.527 0.055 0.000 0.327 60 F C 0.012 175.854 175.800 0.070 0.000 1.203 60 F CA 0.773 58.891 58.000 0.197 0.000 1.295 60 F CB 1.725 40.810 39.000 0.143 0.000 1.191 60 F HN 0.653 9.214 8.300 0.620 0.110 0.588 61 S N 1.954 117.301 115.700 -0.590 0.000 2.515 61 S HA -0.128 4.248 4.470 -0.157 0.000 0.285 61 S C 0.323 174.973 174.600 0.083 0.000 1.265 61 S CA 2.026 60.085 58.200 -0.235 0.000 1.079 61 S CB 0.041 63.005 63.200 -0.394 0.000 0.877 61 S HN 0.222 7.369 8.310 -1.938 0.000 0.493 62 G N 3.928 112.763 108.800 0.060 0.000 2.391 62 G HA2 -0.130 3.861 3.960 0.052 0.000 0.204 62 G HA3 -0.130 3.891 3.960 0.102 0.000 0.204 62 G C -0.528 174.410 174.900 0.062 0.000 1.012 62 G CA -0.547 44.598 45.100 0.075 0.000 0.651 62 G HN 0.240 8.544 8.290 0.024 0.000 0.494 63 V N 3.705 123.665 119.914 0.078 0.000 2.509 63 V HA 0.018 4.104 4.120 -0.058 0.000 0.297 63 V C 0.248 176.411 176.094 0.114 0.000 1.014 63 V CA -1.519 60.809 62.300 0.047 0.000 1.127 63 V CB -0.460 31.414 31.823 0.085 0.000 0.925 63 V HN -0.454 7.737 8.190 0.122 0.073 0.480 64 P HA 0.007 4.495 4.420 0.114 0.000 0.269 64 P C -0.261 177.143 177.300 0.173 0.000 1.376 64 P CA 0.236 63.437 63.100 0.168 0.000 0.775 64 P CB -0.821 31.000 31.700 0.203 0.000 1.345 65 D N -5.066 115.446 120.400 0.187 0.000 2.382 65 D HA -0.424 4.301 4.640 0.141 0.000 0.163 65 D C -0.491 175.895 176.300 0.143 0.000 1.469 65 D CA 2.908 56.995 54.000 0.145 0.000 1.338 65 D CB -1.166 39.685 40.800 0.085 0.000 1.241 65 D HN -0.007 8.322 8.370 0.192 0.156 0.441 66 R N -3.203 117.389 120.500 0.153 0.000 2.200 66 R HA -0.330 3.985 4.340 -0.042 0.000 0.234 66 R C 0.367 176.583 176.300 -0.140 0.000 1.127 66 R CA 2.016 58.106 56.100 -0.017 0.000 0.989 66 R CB 0.081 30.328 30.300 -0.090 0.000 0.869 66 R HN -0.321 7.910 8.270 0.200 0.159 0.459 67 F N -3.016 116.932 119.950 -0.005 0.000 2.410 67 F HA 0.233 4.827 4.527 -0.069 -0.109 0.348 67 F C -0.393 175.378 175.800 -0.048 0.000 1.106 67 F CA -0.076 57.904 58.000 -0.033 0.000 1.163 67 F CB 0.866 39.872 39.000 0.010 0.000 1.129 67 F HN -0.666 7.910 8.300 0.545 0.050 0.516 68 S N 1.454 117.164 115.700 0.017 0.000 2.571 68 S HA 0.334 4.825 4.470 0.036 0.000 0.284 68 S C -1.383 173.174 174.600 -0.073 0.000 1.128 68 S CA -1.482 56.712 58.200 -0.011 0.000 0.970 68 S CB 2.607 65.786 63.200 -0.035 0.000 1.039 68 S HN 0.366 8.629 8.310 -0.079 0.000 0.485 69 G N 2.716 111.503 108.800 -0.022 0.000 2.453 69 G HA2 0.655 4.777 3.960 -0.078 0.000 0.323 69 G HA3 0.655 4.718 3.960 0.077 -0.057 0.323 69 G C -2.182 172.774 174.900 0.092 0.000 1.198 69 G CA -1.329 43.779 45.100 0.013 0.000 0.959 69 G HN -0.451 7.847 8.290 0.013 0.000 0.482 70 S N -0.160 115.645 115.700 0.176 0.000 2.683 70 S HA 0.107 4.717 4.470 0.155 -0.047 0.269 70 S C -1.782 172.969 174.600 0.252 0.000 1.165 70 S CA -0.936 57.364 58.200 0.167 0.000 0.840 70 S CB 2.156 65.402 63.200 0.076 0.000 1.169 70 S HN 0.577 9.034 8.310 0.245 0.000 0.490 71 G N -1.812 107.070 108.800 0.138 0.000 2.351 71 G HA2 -0.122 3.807 3.960 -0.052 0.000 0.353 71 G HA3 -0.122 3.952 3.960 -0.027 -0.131 0.353 71 G C -1.793 173.042 174.900 -0.107 0.000 1.358 71 G CA -0.136 44.958 45.100 -0.010 0.000 0.995 71 G HN -0.164 8.182 8.290 0.093 0.000 0.611 72 S N 0.045 115.567 115.700 -0.297 0.000 2.720 72 S HA 0.276 4.691 4.470 -0.091 0.000 0.161 72 S C 0.966 175.405 174.600 -0.269 0.000 0.936 72 S CA -0.219 57.856 58.200 -0.208 0.000 1.419 72 S CB 0.513 63.609 63.200 -0.173 0.000 0.608 72 S HN 0.242 8.315 8.310 -0.395 0.000 0.465 73 G N -2.442 106.185 108.800 -0.289 0.000 2.834 73 G HA2 0.265 4.262 3.960 0.062 0.000 0.204 73 G HA3 0.265 4.209 3.960 -0.026 0.000 0.204 73 G C 0.493 175.264 174.900 -0.214 0.000 1.176 73 G CA 1.118 46.143 45.100 -0.125 0.000 0.818 73 G HN -0.057 8.077 8.290 -0.261 0.000 0.638 74 T N -0.975 113.459 114.554 -0.199 0.000 3.235 74 T HA 0.025 4.479 4.350 0.012 -0.097 0.251 74 T C -0.857 173.708 174.700 -0.225 0.000 1.060 74 T CA -0.059 61.972 62.100 -0.115 0.000 0.949 74 T CB -0.185 68.650 68.868 -0.054 0.000 1.020 74 T HN -0.129 8.010 8.240 -0.169 0.000 0.564 75 D N 0.249 120.293 120.400 -0.593 0.000 2.927 75 D HA 0.284 4.926 4.640 -0.196 -0.120 0.219 75 D C -2.682 173.087 176.300 -0.884 0.000 1.248 75 D CA 0.085 53.803 54.000 -0.470 0.000 0.861 75 D CB 3.647 44.294 40.800 -0.256 0.000 1.677 75 D HN -0.738 6.976 8.370 -0.911 0.109 0.511 76 F N -0.144 119.863 119.950 0.094 0.000 2.664 76 F HA 0.618 5.373 4.527 0.140 -0.143 0.317 76 F C -1.027 174.927 175.800 0.256 0.000 1.108 76 F CA -1.267 56.835 58.000 0.169 0.000 0.957 76 F CB 4.952 44.059 39.000 0.178 0.000 1.365 76 F HN 0.643 8.919 8.300 0.107 0.088 0.475 77 T N 0.210 115.071 114.554 0.512 0.000 2.889 77 T HA 0.702 5.535 4.350 0.398 -0.244 0.315 77 T C -2.099 172.640 174.700 0.065 0.000 1.291 77 T CA -0.171 62.115 62.100 0.311 0.000 1.028 77 T CB 3.738 72.675 68.868 0.116 0.000 1.235 77 T HN 0.658 9.231 8.240 0.555 0.000 0.491 78 L N 4.386 125.417 121.223 -0.320 0.000 2.401 78 L HA 0.738 4.926 4.340 -0.565 -0.187 0.263 78 L C -2.202 174.407 176.870 -0.436 0.000 1.004 78 L CA -1.223 53.191 54.840 -0.710 0.000 0.881 78 L CB 2.598 43.647 42.059 -1.682 0.000 1.219 78 L HN 0.776 8.770 8.230 -0.221 0.104 0.441 79 K N 5.005 125.238 120.400 -0.278 0.000 2.205 79 K HA 0.781 5.206 4.320 -0.250 -0.254 0.279 79 K C -1.305 175.127 176.600 -0.281 0.000 1.027 79 K CA -1.832 54.313 56.287 -0.236 0.000 0.932 79 K CB 1.527 33.937 32.500 -0.150 0.000 1.032 79 K HN 0.618 8.735 8.250 -0.221 0.000 0.466 80 I N 4.097 124.472 120.570 -0.325 0.000 2.406 80 I HA 0.455 4.558 4.170 -0.495 -0.230 0.290 80 I C 0.427 176.368 176.117 -0.292 0.000 0.999 80 I CA -1.679 59.361 61.300 -0.433 0.000 1.124 80 I CB 2.729 40.388 38.000 -0.569 0.000 1.289 80 I HN 0.693 8.625 8.210 -0.290 0.105 0.441 81 S N 5.449 120.996 115.700 -0.255 0.000 2.383 81 S HA -0.296 4.095 4.470 -0.132 0.000 0.229 81 S C -0.907 173.605 174.600 -0.146 0.000 1.030 81 S CA 3.357 61.462 58.200 -0.158 0.000 1.002 81 S CB 0.636 63.768 63.200 -0.114 0.000 0.829 81 S HN 0.429 8.448 8.310 -0.292 0.116 0.467 82 R N -5.194 115.198 120.500 -0.180 0.000 2.536 82 R HA 0.216 4.819 4.340 -0.116 -0.333 0.269 82 R C -2.019 174.193 176.300 -0.147 0.000 1.113 82 R CA -1.267 54.755 56.100 -0.130 0.000 0.948 82 R CB 2.835 33.088 30.300 -0.080 0.000 1.237 82 R HN -0.963 7.144 8.270 -0.250 0.013 0.441 83 V N 2.930 122.778 119.914 -0.111 0.000 2.607 83 V HA 0.144 4.203 4.120 -0.101 0.000 0.289 83 V C -0.654 175.428 176.094 -0.020 0.000 1.053 83 V CA -1.319 60.935 62.300 -0.076 0.000 0.996 83 V CB 1.191 32.977 31.823 -0.062 0.000 0.995 83 V HN -0.115 8.016 8.190 -0.097 0.000 0.476 84 E N 4.538 124.751 120.200 0.022 0.000 2.339 84 E HA 0.136 4.500 4.350 0.022 0.000 0.262 84 E C -0.226 176.406 176.600 0.054 0.000 0.934 84 E CA -1.534 54.890 56.400 0.040 0.000 0.802 84 E CB 3.397 33.134 29.700 0.061 0.000 1.275 84 E HN -0.170 8.216 8.360 0.045 0.000 0.427 85 A N 1.517 124.363 122.820 0.044 0.000 1.917 85 A HA -0.295 4.049 4.320 0.039 0.000 0.219 85 A C 1.980 179.598 177.584 0.056 0.000 1.182 85 A CA 3.502 55.565 52.037 0.043 0.000 0.633 85 A CB -0.724 18.296 19.000 0.033 0.000 0.819 85 A HN 0.575 8.747 8.150 0.037 0.000 0.448 86 E N -3.123 117.116 120.200 0.065 0.000 2.106 86 E HA -0.278 4.101 4.350 0.049 0.000 0.192 86 E C 0.906 177.564 176.600 0.098 0.000 0.984 86 E CA 2.585 59.026 56.400 0.068 0.000 0.806 86 E CB -0.530 29.212 29.700 0.071 0.000 0.750 86 E HN 0.115 8.504 8.360 0.064 0.009 0.458 87 D N -3.489 116.999 120.400 0.147 0.000 2.182 87 D HA -0.232 4.585 4.640 0.296 0.000 0.201 87 D C 0.445 176.875 176.300 0.217 0.000 0.986 87 D CA 1.803 55.945 54.000 0.237 0.000 0.847 87 D CB 0.255 41.187 40.800 0.220 0.000 0.942 87 D HN -0.703 7.642 8.370 0.133 0.105 0.467 88 L N -2.470 118.834 121.223 0.135 0.000 2.506 88 L HA -0.218 4.415 4.340 0.129 -0.216 0.281 88 L C 0.560 177.492 176.870 0.103 0.000 1.228 88 L CA 1.025 55.932 54.840 0.113 0.000 0.850 88 L CB 0.323 42.424 42.059 0.070 0.000 1.110 88 L HN -0.851 7.314 8.230 0.106 0.128 0.496 89 G N 1.644 110.506 108.800 0.104 0.000 2.240 89 G HA2 -0.085 3.919 3.960 0.072 0.000 0.199 89 G HA3 -0.085 3.914 3.960 0.064 0.000 0.199 89 G C -2.100 172.853 174.900 0.090 0.000 1.342 89 G CA -0.534 44.615 45.100 0.082 0.000 1.145 89 G HN 0.412 8.648 8.290 0.109 0.120 0.477 90 I N -0.027 120.580 120.570 0.062 0.000 2.474 90 I HA 0.700 5.018 4.170 -0.041 -0.173 0.294 90 I C -1.350 174.567 176.117 -0.334 0.000 1.005 90 I CA -3.265 57.990 61.300 -0.075 0.000 1.113 90 I CB 1.608 39.620 38.000 0.021 0.000 1.289 90 I HN -0.068 8.193 8.210 0.085 0.000 0.436 91 Y N 4.307 124.284 120.300 -0.538 0.000 2.453 91 Y HA 0.152 4.768 4.550 -0.044 -0.093 0.326 91 Y C -0.563 174.837 175.900 -0.832 0.000 1.186 91 Y CA -0.397 57.491 58.100 -0.354 0.000 1.200 91 Y CB 3.620 42.086 38.460 0.010 0.000 1.247 91 Y HN 0.359 8.420 8.280 -0.175 0.115 0.482 92 F N -2.207 117.993 119.950 0.417 0.000 2.711 92 F HA 0.276 4.919 4.527 0.192 0.000 0.313 92 F C -1.939 173.897 175.800 0.060 0.000 1.141 92 F CA -1.239 56.907 58.000 0.243 0.000 0.941 92 F CB 4.772 43.926 39.000 0.256 0.000 1.349 92 F HN 0.484 9.021 8.300 0.545 0.091 0.464 93 c N -3.109 115.454 118.600 -0.060 0.000 2.599 93 c HA 0.556 4.776 4.570 -0.583 0.000 0.354 93 c C -1.315 172.486 174.090 -0.482 0.000 1.092 93 c CA -1.920 54.059 56.329 -0.583 0.000 1.280 93 c CB 0.860 42.680 42.510 -1.151 0.000 1.829 93 c HN 0.275 8.546 8.230 0.069 0.000 0.454 94 S N 3.393 118.734 115.700 -0.599 0.000 2.745 94 S HA 0.476 4.644 4.470 -0.504 0.000 0.292 94 S C -1.551 172.782 174.600 -0.444 0.000 1.127 94 S CA -1.142 56.669 58.200 -0.649 0.000 1.007 94 S CB 2.082 64.526 63.200 -1.259 0.000 1.165 94 S HN 0.538 8.394 8.310 -0.581 0.105 0.544 95 Q N -3.419 116.193 119.800 -0.313 0.000 2.403 95 Q HA 0.411 4.781 4.340 -0.181 -0.138 0.267 95 Q C -1.481 174.475 176.000 -0.073 0.000 0.991 95 Q CA -0.093 55.610 55.803 -0.167 0.000 0.906 95 Q CB 2.770 31.446 28.738 -0.104 0.000 1.422 95 Q HN 0.270 8.350 8.270 -0.316 0.000 0.400 96 T N 2.127 116.661 114.554 -0.032 0.000 3.134 96 T HA 0.351 4.683 4.350 -0.030 0.000 0.260 96 T C 0.299 174.966 174.700 -0.057 0.000 1.027 96 T CA -1.740 60.336 62.100 -0.039 0.000 0.913 96 T CB 0.050 68.881 68.868 -0.062 0.000 1.046 96 T HN 0.497 8.734 8.240 -0.004 0.000 0.553 97 T N 3.751 118.307 114.554 0.004 0.000 2.701 97 T HA -0.163 4.192 4.350 0.009 0.000 0.263 97 T C -0.683 173.877 174.700 -0.232 0.000 1.040 97 T CA 2.784 64.843 62.100 -0.068 0.000 1.147 97 T CB 0.301 69.094 68.868 -0.125 0.000 0.865 97 T HN -0.256 7.934 8.240 0.045 0.077 0.426 98 H N -2.202 116.907 119.070 0.065 0.000 2.544 98 H HA 0.173 4.746 4.556 0.028 0.000 0.342 98 H C -1.591 173.746 175.328 0.015 0.000 1.185 98 H CA -0.471 55.595 56.048 0.030 0.000 1.264 98 H CB 2.216 31.987 29.762 0.014 0.000 1.607 98 H HN -0.201 8.150 8.280 0.119 0.000 0.550 99 V N 0.737 120.726 119.914 0.125 0.000 2.735 99 V HA 0.157 4.388 4.120 0.057 -0.077 0.310 99 V C -1.540 174.585 176.094 0.053 0.000 1.061 99 V CA -3.245 59.094 62.300 0.064 0.000 0.913 99 V CB 2.378 34.222 31.823 0.037 0.000 1.005 99 V HN 0.144 8.417 8.190 0.138 0.000 0.428 100 P HA 0.299 4.734 4.420 0.025 0.000 0.274 100 P C -2.548 174.778 177.300 0.044 0.000 1.256 100 P CA -1.684 61.434 63.100 0.031 0.000 0.795 100 P CB -0.629 31.082 31.700 0.018 0.000 1.038 101 P HA -0.006 4.442 4.420 0.046 0.000 0.269 101 P C -0.039 177.298 177.300 0.061 0.000 1.209 101 P CA -0.161 62.969 63.100 0.051 0.000 0.776 101 P CB 0.561 32.299 31.700 0.063 0.000 0.876 102 T N 1.684 116.268 114.554 0.049 0.000 2.764 102 T HA -0.107 4.273 4.350 0.051 0.000 0.243 102 T C 0.544 175.326 174.700 0.137 0.000 1.065 102 T CA 0.084 62.215 62.100 0.053 0.000 1.219 102 T CB 0.610 69.483 68.868 0.008 0.000 0.918 102 T HN -0.047 8.207 8.240 0.023 0.000 0.409 103 F N 1.206 121.109 119.950 -0.078 0.000 2.111 103 F HA -0.329 4.120 4.527 -0.130 0.000 0.433 103 F C -0.712 175.049 175.800 -0.066 0.000 1.193 103 F CA 0.622 58.556 58.000 -0.110 0.000 1.413 103 F CB -0.365 38.544 39.000 -0.153 0.000 2.218 103 F HN -0.105 8.159 8.300 -0.061 0.000 0.736 104 G N 3.837 112.788 108.800 0.251 0.000 2.441 104 G HA2 -0.115 3.975 3.960 0.216 0.000 0.225 104 G HA3 -0.115 3.949 3.960 0.173 0.000 0.225 104 G C -1.783 173.331 174.900 0.358 0.000 1.200 104 G CA 0.002 45.246 45.100 0.239 0.000 0.947 104 G HN -0.300 8.080 8.290 0.150 0.000 0.484 105 G N -2.308 106.675 108.800 0.304 0.000 2.698 105 G HA2 -0.230 3.834 3.960 0.172 0.000 0.225 105 G HA3 -0.230 3.872 3.960 0.237 0.000 0.225 105 G C -2.046 173.074 174.900 0.366 0.000 1.345 105 G CA -0.046 45.220 45.100 0.276 0.000 0.871 105 G HN -0.040 8.386 8.290 0.225 0.000 0.540 106 G N 0.189 109.035 108.800 0.076 0.000 3.163 106 G HA2 -0.063 3.591 3.960 -0.728 0.000 0.266 106 G HA3 -0.063 3.941 3.960 0.073 0.000 0.266 106 G C -1.469 173.355 174.900 -0.127 0.000 3.692 106 G CA 0.058 45.071 45.100 -0.145 0.000 0.490 106 G HN -0.118 8.202 8.290 0.051 0.000 0.318 107 T N 6.557 120.998 114.554 -0.187 0.000 2.743 107 T HA 0.167 4.510 4.350 -0.012 0.000 0.292 107 T C -0.812 173.875 174.700 -0.021 0.000 0.972 107 T CA -0.312 61.766 62.100 -0.037 0.000 0.967 107 T CB 1.483 70.372 68.868 0.035 0.000 0.926 107 T HN 0.119 8.030 8.240 -0.367 0.109 0.459 108 K N 8.993 129.393 120.400 -0.001 0.000 2.379 108 K HA 0.027 4.362 4.320 0.025 0.000 0.284 108 K C -1.844 174.776 176.600 0.034 0.000 1.044 108 K CA 0.048 56.348 56.287 0.021 0.000 0.974 108 K CB 0.522 33.035 32.500 0.021 0.000 0.962 108 K HN 0.731 8.882 8.250 0.001 0.100 0.474 109 L N 5.871 127.134 121.223 0.066 0.000 2.480 109 L HA 0.450 4.804 4.340 0.023 0.000 0.253 109 L C -2.236 174.675 176.870 0.068 0.000 1.324 109 L CA -0.254 54.624 54.840 0.064 0.000 0.916 109 L CB 1.559 43.692 42.059 0.123 0.000 1.160 109 L HN 0.537 8.815 8.230 0.080 0.000 0.503 110 E N 5.284 125.509 120.200 0.042 0.000 2.989 110 E HA 0.232 4.611 4.350 0.049 0.000 0.224 110 E C -0.970 175.645 176.600 0.025 0.000 1.175 110 E CA -2.037 54.386 56.400 0.038 0.000 1.300 110 E CB -1.009 28.712 29.700 0.034 0.000 1.422 110 E HN 0.315 8.693 8.360 0.030 0.000 0.439 111 I N -1.924 118.658 120.570 0.021 0.000 9.267 111 I HA -0.547 3.823 4.170 0.004 -0.198 0.126 111 I C -1.342 174.776 176.117 0.001 0.000 1.860 111 I CA 1.214 62.519 61.300 0.009 0.000 2.054 111 I CB 0.919 38.927 38.000 0.012 0.000 3.968 111 I HN -0.533 7.643 8.210 0.028 0.051 0.174 112 K N 1.865 122.262 120.400 -0.004 0.000 2.144 112 K HA 0.070 4.330 4.320 -0.008 0.056 0.270 112 K C -1.689 174.910 176.600 -0.002 0.000 1.005 112 K CA 0.167 56.450 56.287 -0.007 0.000 0.932 112 K CB 1.082 33.575 32.500 -0.011 0.000 1.021 112 K HN -0.028 8.202 8.250 -0.005 0.017 0.462 113 R N 0.000 120.499 120.500 -0.002 0.000 2.786 113 R HA 0.000 4.341 4.340 0.001 0.000 0.208 113 R CA 0.000 56.100 56.100 0.000 0.000 0.921 113 R CB 0.000 30.302 30.300 0.003 0.000 0.687 113 R HN 0.000 8.268 8.270 -0.004 0.000 0.535