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 2kz4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIGRLRDRI TIQTLKQTRD ITGEILETWE DGHTLWASVN MVSSKEAISS DATA SEQUENCE GAELAIGTVR IWIRYRKDIN ATSRIKVSTG PLAGRVLNII GQPLPDAART DATA SEQUENCE RLEILCREGA EK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.498 4.480 0.029 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 N N 4.497 123.234 118.700 0.062 0.000 2.423 2 N HA 0.055 4.845 4.740 0.084 0.000 0.275 2 N C 0.577 176.117 175.510 0.051 0.000 1.283 2 N CA 0.105 53.212 53.050 0.096 0.000 0.932 2 N CB -0.032 38.574 38.487 0.198 0.000 1.185 2 N HN 0.225 8.644 8.380 0.066 0.000 0.483 3 I N 2.379 122.941 120.570 -0.013 0.000 3.001 3 I HA -0.113 4.037 4.170 -0.033 0.000 0.268 3 I C 1.470 177.521 176.117 -0.110 0.000 1.267 3 I CA -0.187 61.079 61.300 -0.056 0.000 1.472 3 I CB -0.801 37.156 38.000 -0.072 0.000 1.089 3 I HN 0.192 8.392 8.210 -0.018 0.000 0.468 4 G N 1.851 110.545 108.800 -0.177 0.000 3.353 4 G HA2 0.002 3.736 3.960 -0.376 0.000 0.247 4 G HA3 0.002 3.499 3.960 -0.771 0.000 0.247 4 G C -1.210 173.703 174.900 0.022 0.000 1.025 4 G CA -0.591 44.317 45.100 -0.321 0.000 1.863 4 G HN 0.461 8.608 8.290 -0.133 0.063 0.635 5 R N 0.078 120.587 120.500 0.014 0.000 2.580 5 R HA 0.074 4.482 4.340 0.113 0.000 0.267 5 R C -0.689 175.630 176.300 0.032 0.000 1.125 5 R CA -1.742 54.387 56.100 0.048 0.000 1.188 5 R CB 0.211 30.513 30.300 0.002 0.000 1.155 5 R HN -0.450 7.697 8.270 -0.036 0.102 0.586 6 L N 0.400 121.639 121.223 0.028 0.000 2.385 6 L HA 0.010 4.452 4.340 0.107 -0.037 0.281 6 L C 0.305 177.155 176.870 -0.034 0.000 1.106 6 L CA 0.204 55.070 54.840 0.044 0.000 0.856 6 L CB -1.644 40.456 42.059 0.068 0.000 1.186 6 L HN 0.274 8.508 8.230 0.007 0.000 0.453 7 R N 3.668 124.178 120.500 0.017 0.000 2.310 7 R HA 0.128 4.434 4.340 -0.057 0.000 0.199 7 R C -0.163 176.182 176.300 0.075 0.000 0.891 7 R CA 0.335 56.434 56.100 -0.002 0.000 1.060 7 R CB 1.882 32.173 30.300 -0.015 0.000 1.188 7 R HN 0.323 8.625 8.270 0.053 0.000 0.607 8 D N -1.977 118.500 120.400 0.128 0.000 2.595 8 D HA 0.298 5.019 4.640 0.135 0.000 0.268 8 D C -1.641 174.804 176.300 0.242 0.000 1.181 8 D CA -0.461 53.629 54.000 0.150 0.000 1.085 8 D CB 2.530 43.386 40.800 0.092 0.000 1.186 8 D HN -0.113 8.234 8.370 0.127 0.099 0.621 9 R N -3.128 117.467 120.500 0.159 0.000 2.725 9 R HA 0.890 5.486 4.340 0.146 -0.168 0.277 9 R C -1.370 174.963 176.300 0.056 0.000 0.987 9 R CA -0.993 55.171 56.100 0.108 0.000 0.901 9 R CB 4.518 34.835 30.300 0.029 0.000 1.207 9 R HN -0.124 8.214 8.270 0.114 0.000 0.463 10 I N -3.543 117.048 120.570 0.036 0.000 2.785 10 I HA 0.748 5.050 4.170 0.019 -0.121 0.302 10 I C -1.731 174.388 176.117 0.003 0.000 1.069 10 I CA -2.388 58.925 61.300 0.023 0.000 1.045 10 I CB 3.448 41.470 38.000 0.037 0.000 1.236 10 I HN 0.489 8.717 8.210 0.030 0.000 0.429 11 T N 5.139 119.693 114.554 0.001 0.000 2.786 11 T HA 0.372 4.883 4.350 0.002 -0.160 0.283 11 T C -0.498 174.212 174.700 0.018 0.000 0.992 11 T CA -0.625 61.476 62.100 0.002 0.000 0.954 11 T CB 1.327 70.188 68.868 -0.012 0.000 0.934 11 T HN 0.364 8.604 8.240 -0.000 0.000 0.440 12 I N 7.498 128.096 120.570 0.046 0.000 2.363 12 I HA 0.041 4.245 4.170 0.056 0.000 0.292 12 I C -0.993 175.178 176.117 0.089 0.000 1.075 12 I CA -1.881 59.464 61.300 0.074 0.000 1.333 12 I CB -1.890 36.180 38.000 0.117 0.000 1.415 12 I HN 0.454 8.696 8.210 0.054 0.000 0.502 13 Q N 8.948 128.810 119.800 0.104 0.000 2.456 13 Q HA 0.268 4.842 4.340 0.176 -0.129 0.234 13 Q C -0.069 176.145 176.000 0.357 0.000 1.061 13 Q CA -1.115 54.807 55.803 0.198 0.000 0.896 13 Q CB 0.510 29.316 28.738 0.113 0.000 1.233 13 Q HN 0.671 8.985 8.270 0.073 0.000 0.506 14 T N 0.547 115.251 114.554 0.250 0.000 2.910 14 T HA 0.076 4.551 4.350 0.209 0.000 0.293 14 T C -1.666 173.090 174.700 0.093 0.000 1.015 14 T CA -1.300 60.907 62.100 0.179 0.000 1.094 14 T CB 1.287 70.211 68.868 0.095 0.000 0.968 14 T HN -0.157 8.193 8.240 0.183 0.000 0.521 15 L N 3.680 124.825 121.223 -0.130 0.000 2.259 15 L HA 0.292 4.280 4.340 -0.789 -0.121 0.288 15 L C -0.772 175.897 176.870 -0.335 0.000 1.051 15 L CA -0.899 53.602 54.840 -0.566 0.000 0.824 15 L CB 0.856 42.378 42.059 -0.895 0.000 1.206 15 L HN 0.338 8.523 8.230 -0.075 0.000 0.429 16 K N 8.362 128.594 120.400 -0.279 0.000 2.250 16 K HA 0.092 4.330 4.320 -0.136 0.000 0.285 16 K C -1.214 175.268 176.600 -0.196 0.000 1.097 16 K CA -0.473 55.708 56.287 -0.176 0.000 0.913 16 K CB -0.059 32.374 32.500 -0.111 0.000 1.179 16 K HN 0.401 8.478 8.250 -0.289 0.000 0.462 17 Q N 8.488 128.189 119.800 -0.165 0.000 2.569 17 Q HA 0.209 4.611 4.340 -0.154 -0.154 0.226 17 Q C -0.899 175.046 176.000 -0.091 0.000 1.136 17 Q CA -0.679 55.040 55.803 -0.139 0.000 0.947 17 Q CB 0.200 28.858 28.738 -0.134 0.000 1.218 17 Q HN 0.358 8.540 8.270 -0.147 0.000 0.547 18 T N 6.448 120.954 114.554 -0.080 0.000 2.743 18 T HA 0.122 4.441 4.350 -0.051 0.000 0.293 18 T C -0.907 173.765 174.700 -0.046 0.000 0.945 18 T CA 0.197 62.263 62.100 -0.056 0.000 1.030 18 T CB 0.761 69.600 68.868 -0.049 0.000 0.912 18 T HN -0.093 8.093 8.240 -0.091 0.000 0.483 19 R N 6.080 126.557 120.500 -0.038 0.000 2.738 19 R HA 0.318 4.848 4.340 -0.033 -0.209 0.275 19 R C -0.706 175.578 176.300 -0.025 0.000 1.121 19 R CA 0.141 56.222 56.100 -0.031 0.000 1.207 19 R CB 1.215 31.499 30.300 -0.027 0.000 1.141 19 R HN 0.442 8.689 8.270 -0.038 0.000 0.571 20 D N 0.058 120.445 120.400 -0.021 0.000 2.340 20 D HA 0.171 4.801 4.640 -0.018 0.000 0.243 20 D C 0.771 177.062 176.300 -0.014 0.000 0.988 20 D CA -1.044 52.946 54.000 -0.017 0.000 0.959 20 D CB 2.638 43.429 40.800 -0.016 0.000 1.226 20 D HN 0.110 8.468 8.370 -0.021 0.000 0.509 21 I N 0.261 120.824 120.570 -0.012 0.000 3.528 21 I HA -0.127 4.037 4.170 -0.011 0.000 0.298 21 I C -0.595 175.516 176.117 -0.009 0.000 1.281 21 I CA 1.755 63.048 61.300 -0.010 0.000 1.269 21 I CB -0.240 37.754 38.000 -0.009 0.000 1.013 21 I HN 0.365 8.568 8.210 -0.012 0.000 0.512 22 T N -5.295 109.253 114.554 -0.010 0.000 3.154 22 T HA -0.005 4.340 4.350 -0.008 0.000 0.258 22 T C 0.244 174.938 174.700 -0.010 0.000 0.899 22 T CA 0.182 62.277 62.100 -0.009 0.000 0.908 22 T CB 2.010 70.873 68.868 -0.008 0.000 1.260 22 T HN -0.562 7.611 8.240 -0.011 0.061 0.521 23 G N 3.595 112.389 108.800 -0.012 0.000 2.766 23 G HA2 -0.236 3.826 3.960 -0.015 0.000 0.208 23 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.208 23 G C -1.808 173.084 174.900 -0.014 0.000 0.991 23 G CA -0.126 44.966 45.100 -0.013 0.000 1.212 23 G HN -0.554 7.729 8.290 -0.012 0.000 0.617 24 E N 0.986 121.177 120.200 -0.016 0.000 2.235 24 E HA 0.265 4.605 4.350 -0.017 0.000 0.265 24 E C -1.203 175.382 176.600 -0.025 0.000 0.940 24 E CA -2.914 53.475 56.400 -0.018 0.000 0.819 24 E CB 3.103 32.793 29.700 -0.015 0.000 1.206 24 E HN -0.164 8.186 8.360 -0.016 0.000 0.409 25 I N 1.954 122.507 120.570 -0.029 0.000 2.287 25 I HA -0.010 4.135 4.170 -0.042 0.000 0.290 25 I C -0.984 175.105 176.117 -0.048 0.000 1.069 25 I CA -1.315 59.960 61.300 -0.041 0.000 1.237 25 I CB -1.155 36.818 38.000 -0.045 0.000 1.418 25 I HN 0.365 8.560 8.210 -0.025 0.000 0.481 26 L N 9.038 130.230 121.223 -0.051 0.000 2.404 26 L HA 0.070 4.384 4.340 -0.043 0.000 0.277 26 L C -0.690 176.127 176.870 -0.087 0.000 1.184 26 L CA -1.003 53.804 54.840 -0.054 0.000 1.013 26 L CB -2.314 39.720 42.059 -0.042 0.000 1.318 26 L HN 0.595 8.697 8.230 -0.049 0.100 0.435 27 E N 4.613 124.751 120.200 -0.104 0.000 2.180 27 E HA 0.091 4.440 4.350 -0.228 -0.136 0.283 27 E C -0.475 176.006 176.600 -0.198 0.000 1.061 27 E CA 0.302 56.590 56.400 -0.187 0.000 0.861 27 E CB 0.566 30.158 29.700 -0.180 0.000 1.056 27 E HN -0.287 8.028 8.360 -0.076 0.000 0.407 28 T N 1.952 116.335 114.554 -0.284 0.000 2.883 28 T HA 0.333 4.631 4.350 -0.087 0.000 0.301 28 T C -2.330 172.163 174.700 -0.345 0.000 1.158 28 T CA -1.657 60.326 62.100 -0.194 0.000 1.007 28 T CB 2.347 71.175 68.868 -0.066 0.000 1.186 28 T HN 0.326 8.364 8.240 -0.337 0.000 0.499 29 W N 1.260 122.554 121.300 -0.010 0.000 2.282 29 W HA 0.381 5.166 4.660 -0.009 -0.130 0.322 29 W C -0.124 176.385 176.519 -0.017 0.000 1.011 29 W CA -1.435 55.903 57.345 -0.011 0.000 1.392 29 W CB 0.731 30.186 29.460 -0.009 0.000 1.215 29 W HN 0.342 8.650 8.180 0.213 0.000 0.394 30 E N 4.540 124.802 120.200 0.104 0.000 1.881 30 E HA -0.133 4.245 4.350 0.046 0.000 0.264 30 E C -0.446 176.199 176.600 0.076 0.000 1.243 30 E CA -0.638 55.796 56.400 0.055 0.000 0.965 30 E CB -0.702 28.999 29.700 0.001 0.000 1.055 30 E HN 0.339 8.722 8.360 0.039 0.000 0.412 31 D N 5.066 125.508 120.400 0.070 0.000 2.434 31 D HA -0.286 4.395 4.640 0.069 0.000 0.252 31 D C -0.268 176.015 176.300 -0.028 0.000 1.185 31 D CA 1.232 55.256 54.000 0.040 0.000 0.886 31 D CB 0.674 41.490 40.800 0.028 0.000 1.148 31 D HN -0.331 8.083 8.370 0.073 0.000 0.483 32 G N 4.720 113.492 108.800 -0.048 0.000 3.110 32 G HA2 0.326 4.134 3.960 -0.253 0.000 0.207 32 G HA3 0.326 4.261 3.960 -0.128 -0.052 0.207 32 G C -1.001 173.742 174.900 -0.262 0.000 1.841 32 G CA 0.110 45.098 45.100 -0.187 0.000 0.751 32 G HN -0.141 8.142 8.290 -0.011 0.000 0.771 33 H N 1.917 120.976 119.070 -0.019 0.000 2.489 33 H HA 0.264 4.789 4.556 -0.051 0.000 0.322 33 H C -0.793 174.499 175.328 -0.061 0.000 1.091 33 H CA -0.683 55.339 56.048 -0.045 0.000 1.291 33 H CB 1.372 31.108 29.762 -0.043 0.000 1.436 33 H HN 0.097 8.425 8.280 0.079 0.000 0.480 34 T N 6.431 120.984 114.554 -0.002 0.000 2.929 34 T HA 0.674 5.264 4.350 -0.030 -0.258 0.331 34 T C -0.288 174.320 174.700 -0.154 0.000 1.120 34 T CA -0.078 61.985 62.100 -0.062 0.000 0.973 34 T CB -0.107 68.712 68.868 -0.082 0.000 1.036 34 T HN 0.398 8.623 8.240 -0.026 0.000 0.502 35 L N 0.111 121.259 121.223 -0.124 0.000 2.376 35 L HA 0.596 4.689 4.340 -0.410 0.000 0.267 35 L C -1.125 175.667 176.870 -0.131 0.000 1.035 35 L CA -2.069 52.644 54.840 -0.211 0.000 0.800 35 L CB 2.551 44.561 42.059 -0.082 0.000 1.290 35 L HN -0.482 7.719 8.230 -0.049 0.000 0.462 36 W N -1.344 119.979 121.300 0.038 0.000 2.417 36 W HA -0.058 4.756 4.660 0.037 -0.131 0.332 36 W C -0.209 176.340 176.519 0.051 0.000 1.413 36 W CA 0.292 57.661 57.345 0.041 0.000 1.299 36 W CB -0.242 29.242 29.460 0.040 0.000 1.304 36 W HN 0.077 8.080 8.180 -0.296 0.000 0.565 37 A N 2.815 125.831 122.820 0.325 0.000 2.564 37 A HA 0.790 5.398 4.320 0.220 -0.156 0.288 37 A C -2.204 175.492 177.584 0.186 0.000 1.164 37 A CA -1.512 50.656 52.037 0.218 0.000 0.712 37 A CB 4.291 23.385 19.000 0.157 0.000 1.303 37 A HN 0.338 8.724 8.150 0.392 0.000 0.418 38 S N -0.446 115.356 115.700 0.169 0.000 2.745 38 S HA 0.635 5.385 4.470 0.066 -0.240 0.283 38 S C -0.804 173.840 174.600 0.073 0.000 1.170 38 S CA -1.848 56.406 58.200 0.090 0.000 1.119 38 S CB 0.967 64.192 63.200 0.042 0.000 1.035 38 S HN 0.315 8.655 8.310 0.222 0.103 0.483 39 V N 9.245 129.190 119.914 0.051 0.000 2.322 39 V HA 0.151 4.452 4.120 0.082 -0.132 0.258 39 V C -1.032 175.065 176.094 0.005 0.000 1.074 39 V CA -0.300 62.029 62.300 0.048 0.000 0.909 39 V CB -0.730 31.120 31.823 0.044 0.000 1.090 39 V HN -0.293 8.170 8.190 0.044 -0.247 0.486 40 N N 7.795 126.487 118.700 -0.014 0.000 2.407 40 N HA 0.256 4.969 4.740 -0.045 0.000 0.277 40 N C -1.180 174.322 175.510 -0.013 0.000 0.995 40 N CA -1.134 51.885 53.050 -0.051 0.000 0.903 40 N CB 2.868 41.266 38.487 -0.148 0.000 1.218 40 N HN 0.195 8.585 8.380 0.017 0.000 0.487 41 M N 2.186 121.781 119.600 -0.009 0.000 2.232 41 M HA -0.153 4.443 4.480 0.018 -0.105 0.321 41 M C 0.486 176.787 176.300 0.003 0.000 1.101 41 M CA 1.293 56.595 55.300 0.004 0.000 1.181 41 M CB 0.801 33.400 32.600 -0.001 0.000 1.432 41 M HN 0.523 8.804 8.290 -0.016 0.000 0.457 42 V N -2.547 117.377 119.914 0.016 0.000 3.185 42 V HA -0.078 4.056 4.120 0.024 0.000 0.305 42 V C -0.632 175.467 176.094 0.008 0.000 1.090 42 V CA 0.172 62.484 62.300 0.020 0.000 1.107 42 V CB 0.408 32.250 31.823 0.031 0.000 1.061 42 V HN 0.038 8.240 8.190 0.020 0.000 0.480 43 S N 1.723 117.427 115.700 0.008 0.000 2.713 43 S HA 0.187 4.658 4.470 0.000 0.000 0.277 43 S C 1.079 175.684 174.600 0.009 0.000 1.168 43 S CA -1.271 56.931 58.200 0.004 0.000 0.994 43 S CB 1.356 64.556 63.200 0.001 0.000 1.054 43 S HN -0.371 8.154 8.310 0.013 -0.208 0.555 44 S N 2.232 117.937 115.700 0.007 0.000 2.447 44 S HA -0.254 4.222 4.470 0.009 0.000 0.233 44 S C 1.718 176.325 174.600 0.012 0.000 1.006 44 S CA 2.808 61.013 58.200 0.008 0.000 0.957 44 S CB -0.016 63.187 63.200 0.006 0.000 0.773 44 S HN 0.322 8.634 8.310 0.004 0.000 0.507 45 K N 1.316 121.724 120.400 0.013 0.000 1.987 45 K HA -0.290 4.038 4.320 0.013 0.000 0.216 45 K C 1.823 178.435 176.600 0.021 0.000 1.051 45 K CA 2.944 59.240 56.287 0.016 0.000 0.942 45 K CB -0.379 32.131 32.500 0.017 0.000 0.722 45 K HN 0.082 8.285 8.250 0.011 0.054 0.444 46 E N -2.778 117.439 120.200 0.028 0.000 2.358 46 E HA -0.158 4.212 4.350 0.033 0.000 0.195 46 E C 1.839 178.456 176.600 0.028 0.000 1.010 46 E CA 2.128 58.548 56.400 0.034 0.000 0.856 46 E CB -0.972 28.758 29.700 0.050 0.000 0.795 46 E HN -0.003 8.374 8.360 0.028 0.000 0.504 47 A N 0.648 123.481 122.820 0.023 0.000 1.840 47 A HA -0.233 4.099 4.320 0.019 0.000 0.214 47 A C 1.828 179.421 177.584 0.015 0.000 1.198 47 A CA 2.713 54.761 52.037 0.018 0.000 0.608 47 A CB -0.386 18.622 19.000 0.015 0.000 0.839 47 A HN -0.786 7.347 8.150 0.022 0.030 0.443 48 I N -2.027 118.551 120.570 0.013 0.000 2.248 48 I HA -0.532 3.645 4.170 0.010 0.000 0.248 48 I C 2.514 178.639 176.117 0.013 0.000 1.107 48 I CA 3.389 64.696 61.300 0.012 0.000 1.373 48 I CB -0.298 37.708 38.000 0.010 0.000 1.055 48 I HN 0.110 8.328 8.210 0.013 0.000 0.418 49 S N -1.230 114.480 115.700 0.016 0.000 2.356 49 S HA -0.218 4.261 4.470 0.015 0.000 0.223 49 S C 1.490 176.099 174.600 0.016 0.000 1.032 49 S CA 2.647 60.857 58.200 0.017 0.000 1.005 49 S CB -0.004 63.209 63.200 0.021 0.000 0.867 49 S HN -0.210 8.094 8.310 0.017 0.017 0.449 50 S N -0.219 115.491 115.700 0.017 0.000 2.603 50 S HA -0.016 4.463 4.470 0.014 0.000 0.220 50 S C 0.712 175.320 174.600 0.012 0.000 0.967 50 S CA 0.435 58.644 58.200 0.015 0.000 0.920 50 S CB 0.330 63.540 63.200 0.018 0.000 0.773 50 S HN -0.496 7.825 8.310 0.019 0.000 0.529 51 G N 1.297 110.104 108.800 0.012 0.000 4.766 51 G HA2 -0.421 3.545 3.960 0.009 0.000 0.314 51 G HA3 -0.421 3.545 3.960 0.009 0.000 0.314 51 G C -0.874 174.032 174.900 0.009 0.000 1.427 51 G CA 1.205 46.311 45.100 0.010 0.000 1.024 51 G HN -0.188 7.916 8.290 0.012 0.194 0.754 52 A N 2.423 125.248 122.820 0.009 0.000 2.674 52 A HA 0.388 4.713 4.320 0.009 0.000 0.274 52 A C -0.308 177.282 177.584 0.009 0.000 1.065 52 A CA 0.002 52.044 52.037 0.008 0.000 0.978 52 A CB 0.659 19.663 19.000 0.007 0.000 1.242 52 A HN -0.288 7.868 8.150 0.009 0.000 0.583 53 E N 0.551 120.757 120.200 0.010 0.000 2.033 53 E HA -0.151 4.204 4.350 0.009 0.000 0.189 53 E C 0.073 176.680 176.600 0.012 0.000 0.979 53 E CA 1.017 57.423 56.400 0.010 0.000 0.802 53 E CB 0.757 30.463 29.700 0.010 0.000 0.763 53 E HN -0.309 8.058 8.360 0.010 0.000 0.449 54 L N -1.295 119.937 121.223 0.014 0.000 2.416 54 L HA 0.061 4.410 4.340 0.015 0.000 0.262 54 L C -1.882 174.997 176.870 0.014 0.000 1.093 54 L CA -0.460 54.390 54.840 0.016 0.000 0.801 54 L CB 1.963 44.035 42.059 0.021 0.000 1.191 54 L HN -0.781 7.457 8.230 0.014 0.000 0.459 55 A N -1.227 121.601 122.820 0.014 0.000 2.479 55 A HA 0.425 4.751 4.320 0.010 0.000 0.296 55 A C -1.666 175.925 177.584 0.011 0.000 1.121 55 A CA -1.510 50.533 52.037 0.011 0.000 0.743 55 A CB 3.151 22.156 19.000 0.008 0.000 1.323 55 A HN 0.118 8.277 8.150 0.015 0.000 0.415 56 I N 0.281 120.857 120.570 0.009 0.000 2.578 56 I HA -0.448 3.728 4.170 0.010 0.000 0.286 56 I C 0.754 176.875 176.117 0.006 0.000 1.126 56 I CA 2.035 63.340 61.300 0.008 0.000 1.380 56 I CB -1.328 36.676 38.000 0.005 0.000 1.408 56 I HN 0.325 8.540 8.210 0.008 0.000 0.532 57 G N 6.170 114.974 108.800 0.007 0.000 2.229 57 G HA2 -0.278 3.684 3.960 0.003 0.000 0.189 57 G HA3 -0.278 3.683 3.960 0.002 0.000 0.189 57 G C -0.392 174.512 174.900 0.008 0.000 1.000 57 G CA -0.466 44.636 45.100 0.005 0.000 0.663 57 G HN 0.455 8.750 8.290 0.009 0.000 0.493 58 T N 5.498 120.060 114.554 0.013 0.000 2.908 58 T HA -0.282 4.147 4.350 0.014 -0.071 0.301 58 T C -1.159 173.556 174.700 0.026 0.000 1.019 58 T CA 2.788 64.899 62.100 0.019 0.000 1.152 58 T CB 0.650 69.533 68.868 0.025 0.000 0.966 58 T HN -0.460 7.728 8.240 0.013 0.060 0.540 59 V N 7.500 127.430 119.914 0.026 0.000 2.348 59 V HA 0.134 4.273 4.120 0.031 0.000 0.270 59 V C -1.443 174.689 176.094 0.063 0.000 1.037 59 V CA -0.387 61.934 62.300 0.034 0.000 0.872 59 V CB 0.044 31.879 31.823 0.021 0.000 1.002 59 V HN 0.273 8.366 8.190 0.020 0.109 0.464 60 R N 6.908 127.464 120.500 0.094 0.000 2.410 60 R HA 0.286 4.833 4.340 0.157 -0.113 0.288 60 R C -0.802 175.627 176.300 0.214 0.000 1.051 60 R CA -0.517 55.690 56.100 0.178 0.000 1.021 60 R CB 1.735 32.194 30.300 0.264 0.000 1.032 60 R HN 0.009 8.324 8.270 0.074 0.000 0.481 61 I N 1.336 122.072 120.570 0.276 0.000 2.503 61 I HA 0.216 4.683 4.170 0.234 -0.157 0.282 61 I C -2.030 174.279 176.117 0.320 0.000 1.059 61 I CA -0.858 60.590 61.300 0.246 0.000 1.081 61 I CB 2.842 40.915 38.000 0.122 0.000 1.210 61 I HN 0.483 8.849 8.210 0.261 0.000 0.450 62 W N 7.905 129.220 121.300 0.026 0.000 2.316 62 W HA 0.414 5.235 4.660 0.026 -0.145 0.308 62 W C -0.412 176.135 176.519 0.046 0.000 1.106 62 W CA -1.305 56.059 57.345 0.031 0.000 1.262 62 W CB 0.548 30.026 29.460 0.029 0.000 1.233 62 W HN 0.340 8.803 8.180 0.471 0.000 0.447 63 I N -3.857 116.809 120.570 0.161 0.000 3.002 63 I HA 0.647 4.928 4.170 0.186 0.000 0.310 63 I C -1.029 175.148 176.117 0.100 0.000 1.087 63 I CA -3.316 58.066 61.300 0.135 0.000 1.017 63 I CB 4.132 42.182 38.000 0.085 0.000 1.226 63 I HN 0.303 8.548 8.210 0.059 0.000 0.443 64 R N -0.060 120.515 120.500 0.125 0.000 2.811 64 R HA -0.251 4.160 4.340 0.118 0.000 0.265 64 R C -0.131 176.225 176.300 0.093 0.000 1.026 64 R CA 0.519 56.690 56.100 0.118 0.000 1.142 64 R CB 0.426 30.808 30.300 0.137 0.000 1.027 64 R HN 0.373 8.739 8.270 0.161 0.000 0.465 65 Y N 1.375 121.679 120.300 0.006 0.000 2.770 65 Y HA -0.268 4.298 4.550 -0.027 -0.033 0.342 65 Y C -0.468 175.427 175.900 -0.009 0.000 1.221 65 Y CA 1.795 59.887 58.100 -0.013 0.000 1.560 65 Y CB 0.126 38.576 38.460 -0.017 0.000 1.213 65 Y HN 0.132 8.550 8.280 0.228 0.000 0.525 66 R N 9.003 129.274 120.500 -0.381 0.000 2.521 66 R HA 0.267 4.507 4.340 -0.168 0.000 0.295 66 R C -0.467 175.600 176.300 -0.389 0.000 1.183 66 R CA -0.748 55.188 56.100 -0.273 0.000 0.957 66 R CB 1.443 31.665 30.300 -0.130 0.000 1.171 66 R HN -0.126 7.861 8.270 -0.472 0.000 0.494 67 K N 5.933 126.104 120.400 -0.380 0.000 2.522 67 K HA -0.122 4.003 4.320 -0.326 0.000 0.194 67 K C -0.514 176.010 176.600 -0.126 0.000 1.026 67 K CA 1.335 57.465 56.287 -0.263 0.000 1.119 67 K CB -0.624 31.800 32.500 -0.128 0.000 0.856 67 K HN 0.503 8.580 8.250 -0.289 0.000 0.513 68 D N -1.781 118.551 120.400 -0.115 0.000 2.305 68 D HA -0.069 4.540 4.640 -0.051 0.000 0.206 68 D C -0.091 176.178 176.300 -0.052 0.000 0.974 68 D CA 0.151 54.109 54.000 -0.071 0.000 0.871 68 D CB 0.374 41.122 40.800 -0.086 0.000 0.947 68 D HN -0.371 7.798 8.370 -0.143 0.115 0.516 69 I N 0.166 120.694 120.570 -0.069 0.000 2.618 69 I HA -0.200 3.964 4.170 -0.010 0.000 0.284 69 I C -0.811 175.289 176.117 -0.028 0.000 1.146 69 I CA -0.673 60.603 61.300 -0.039 0.000 1.425 69 I CB -1.569 36.399 38.000 -0.054 0.000 1.383 69 I HN -0.681 7.465 8.210 -0.106 0.000 0.562 70 N N 5.976 124.679 118.700 0.004 0.000 2.381 70 N HA 0.093 4.830 4.740 -0.004 0.000 0.294 70 N C 0.329 175.857 175.510 0.029 0.000 1.216 70 N CA -0.934 52.123 53.050 0.012 0.000 0.803 70 N CB 3.501 42.002 38.487 0.024 0.000 1.372 70 N HN -0.473 7.921 8.380 0.023 0.000 0.500 71 A N 0.822 123.658 122.820 0.027 0.000 2.067 71 A HA -0.074 4.262 4.320 0.026 0.000 0.219 71 A C 0.278 177.904 177.584 0.069 0.000 1.158 71 A CA 2.530 54.588 52.037 0.035 0.000 0.661 71 A CB 0.138 19.153 19.000 0.024 0.000 0.801 71 A HN 0.509 8.670 8.150 0.018 0.000 0.452 72 T N -6.066 108.541 114.554 0.089 0.000 3.113 72 T HA -0.148 4.301 4.350 0.166 0.000 0.256 72 T C 0.448 175.313 174.700 0.275 0.000 1.131 72 T CA 0.525 62.717 62.100 0.153 0.000 1.074 72 T CB 0.093 69.017 68.868 0.094 0.000 0.944 72 T HN -0.507 8.021 8.240 0.066 -0.249 0.516 73 S N 2.872 118.694 115.700 0.203 0.000 2.603 73 S HA 0.051 4.928 4.470 0.428 -0.150 0.268 73 S C -0.878 173.795 174.600 0.121 0.000 1.317 73 S CA 0.538 58.883 58.200 0.242 0.000 1.012 73 S CB 1.278 64.559 63.200 0.135 0.000 0.926 73 S HN -0.676 7.535 8.310 0.127 0.175 0.539 74 R N -0.251 120.257 120.500 0.013 0.000 2.711 74 R HA 0.255 4.513 4.340 -0.136 0.000 0.284 74 R C -1.845 174.401 176.300 -0.089 0.000 0.968 74 R CA -0.835 55.161 56.100 -0.174 0.000 0.924 74 R CB 3.063 33.043 30.300 -0.533 0.000 1.162 74 R HN 0.192 8.535 8.270 0.123 0.000 0.465 75 I N 1.906 122.426 120.570 -0.082 0.000 2.355 75 I HA 0.597 4.953 4.170 -0.024 -0.201 0.288 75 I C -1.515 174.568 176.117 -0.057 0.000 0.999 75 I CA -3.040 58.235 61.300 -0.043 0.000 1.163 75 I CB 0.638 38.629 38.000 -0.014 0.000 1.316 75 I HN 0.285 8.436 8.210 -0.098 0.000 0.454 76 K N 7.687 128.058 120.400 -0.048 0.000 2.213 76 K HA 0.356 4.790 4.320 -0.055 -0.148 0.270 76 K C -0.659 175.929 176.600 -0.021 0.000 1.002 76 K CA -1.761 54.499 56.287 -0.046 0.000 0.868 76 K CB 2.482 34.951 32.500 -0.052 0.000 1.093 76 K HN 0.114 8.342 8.250 -0.036 0.000 0.454 77 V N 8.907 128.812 119.914 -0.015 0.000 2.381 77 V HA 0.023 4.262 4.120 0.009 -0.113 0.257 77 V C -0.067 176.027 176.094 0.000 0.000 1.057 77 V CA 0.130 62.431 62.300 0.001 0.000 1.013 77 V CB -1.629 30.197 31.823 0.006 0.000 1.069 77 V HN 0.365 8.542 8.190 -0.022 0.000 0.484 78 S N 6.798 122.499 115.700 0.002 0.000 2.447 78 S HA -0.141 4.325 4.470 -0.006 0.000 0.233 78 S C -0.404 174.203 174.600 0.011 0.000 1.006 78 S CA 2.019 60.218 58.200 -0.000 0.000 0.957 78 S CB 0.541 63.734 63.200 -0.011 0.000 0.773 78 S HN 0.534 8.846 8.310 0.004 0.000 0.507 79 T N -3.266 111.303 114.554 0.025 0.000 3.289 79 T HA 0.036 4.400 4.350 0.024 0.000 0.370 79 T C -2.354 172.371 174.700 0.041 0.000 1.546 79 T CA -0.280 61.840 62.100 0.034 0.000 1.144 79 T CB 0.543 69.441 68.868 0.050 0.000 1.379 79 T HN -0.820 7.385 8.240 0.026 0.051 0.478 80 G N 3.847 112.665 108.800 0.030 0.000 2.356 80 G HA2 -0.072 4.020 3.960 0.027 0.000 0.266 80 G HA3 -0.072 3.915 3.960 0.028 -0.010 0.266 80 G C -2.163 172.744 174.900 0.012 0.000 1.312 80 G CA 0.287 45.402 45.100 0.025 0.000 0.922 80 G HN -0.262 8.042 8.290 0.024 0.000 0.480 81 P HA -0.007 4.411 4.420 -0.002 0.000 0.229 81 P C -0.857 176.442 177.300 -0.001 0.000 1.160 81 P CA 1.785 64.885 63.100 -0.001 0.000 0.777 81 P CB 0.211 31.907 31.700 -0.007 0.000 0.814 82 L N -2.866 118.358 121.223 0.001 0.000 3.209 82 L HA 0.405 4.742 4.340 -0.005 0.000 0.279 82 L C -1.346 175.523 176.870 -0.002 0.000 1.301 82 L CA -1.955 52.884 54.840 -0.003 0.000 1.004 82 L CB -1.168 40.889 42.059 -0.003 0.000 1.402 82 L HN -0.514 7.668 8.230 0.005 0.052 0.577 83 A N 0.256 123.077 122.820 0.001 0.000 2.535 83 A HA -0.113 4.370 4.320 0.004 -0.161 0.290 83 A C 0.440 178.022 177.584 -0.004 0.000 1.270 83 A CA 1.089 53.127 52.037 0.002 0.000 0.937 83 A CB -0.962 18.042 19.000 0.007 0.000 1.096 83 A HN -0.472 7.611 8.150 0.002 0.068 0.534 84 G N 4.803 113.598 108.800 -0.008 0.000 2.380 84 G HA2 -0.189 3.763 3.960 -0.014 0.000 0.197 84 G HA3 -0.189 3.764 3.960 -0.012 0.000 0.197 84 G C -0.272 174.615 174.900 -0.022 0.000 1.001 84 G CA -0.444 44.648 45.100 -0.014 0.000 0.668 84 G HN 0.342 8.627 8.290 -0.008 0.000 0.483 85 R N 1.736 122.222 120.500 -0.022 0.000 2.390 85 R HA 0.184 4.505 4.340 -0.033 0.000 0.291 85 R C -1.289 174.985 176.300 -0.043 0.000 1.070 85 R CA -0.842 55.240 56.100 -0.030 0.000 1.014 85 R CB 0.833 31.119 30.300 -0.024 0.000 1.007 85 R HN -0.023 8.068 8.270 -0.016 0.170 0.466 86 V N 4.948 124.824 119.914 -0.062 0.000 2.318 86 V HA 0.200 4.389 4.120 -0.082 -0.118 0.271 86 V C -0.606 175.430 176.094 -0.097 0.000 1.030 86 V CA -0.636 61.608 62.300 -0.092 0.000 0.844 86 V CB 0.148 31.889 31.823 -0.136 0.000 1.015 86 V HN 0.344 8.497 8.190 -0.062 0.000 0.460 87 L N 7.185 128.361 121.223 -0.079 0.000 2.439 87 L HA 0.221 4.595 4.340 -0.065 -0.072 0.261 87 L C -0.569 176.241 176.870 -0.099 0.000 1.153 87 L CA -1.912 52.887 54.840 -0.069 0.000 0.808 87 L CB -0.171 41.867 42.059 -0.035 0.000 1.126 87 L HN 0.327 8.517 8.230 -0.066 0.000 0.460 88 N N -0.425 118.224 118.700 -0.085 0.000 2.314 88 N HA 0.309 4.968 4.740 -0.134 0.000 0.304 88 N C -1.407 174.078 175.510 -0.042 0.000 1.073 88 N CA -0.786 52.208 53.050 -0.094 0.000 0.822 88 N CB 3.403 41.832 38.487 -0.097 0.000 1.280 88 N HN 0.351 8.693 8.380 -0.063 0.000 0.489 89 I N 1.900 122.455 120.570 -0.025 0.000 2.396 89 I HA -0.051 4.257 4.170 -0.002 -0.140 0.289 89 I C -0.110 176.012 176.117 0.007 0.000 1.056 89 I CA 0.654 61.953 61.300 -0.002 0.000 1.365 89 I CB 0.021 38.027 38.000 0.010 0.000 1.407 89 I HN -0.289 7.904 8.210 -0.029 0.000 0.509 90 I N 2.104 122.678 120.570 0.007 0.000 2.412 90 I HA 0.321 4.499 4.170 0.012 0.000 0.296 90 I C 0.337 176.460 176.117 0.010 0.000 0.987 90 I CA -0.970 60.336 61.300 0.010 0.000 1.180 90 I CB 1.290 39.295 38.000 0.008 0.000 1.340 90 I HN -0.323 7.890 8.210 0.006 0.000 0.455 91 G N 4.565 113.372 108.800 0.011 0.000 2.720 91 G HA2 -0.321 3.644 3.960 0.009 0.000 0.293 91 G HA3 -0.321 3.643 3.960 0.007 0.000 0.293 91 G C -1.296 173.608 174.900 0.007 0.000 1.256 91 G CA 0.749 45.854 45.100 0.008 0.000 0.974 91 G HN 0.237 8.535 8.290 0.013 0.000 0.551 92 Q N 0.813 120.613 119.800 0.000 0.000 2.353 92 Q HA 0.307 4.646 4.340 -0.002 0.000 0.275 92 Q C -2.953 173.036 176.000 -0.018 0.000 1.029 92 Q CA -3.398 52.402 55.803 -0.006 0.000 0.848 92 Q CB 1.806 30.540 28.738 -0.007 0.000 1.390 92 Q HN 0.024 8.294 8.270 -0.001 0.000 0.401 93 P HA -0.117 4.378 4.420 -0.046 -0.103 0.268 93 P C -1.184 176.076 177.300 -0.066 0.000 1.282 93 P CA -0.374 62.696 63.100 -0.050 0.000 0.880 93 P CB -0.291 31.374 31.700 -0.058 0.000 0.971 94 L N 5.421 126.604 121.223 -0.066 0.000 2.315 94 L HA 0.371 4.684 4.340 -0.045 0.000 0.283 94 L C -1.985 174.836 176.870 -0.083 0.000 1.089 94 L CA -3.451 51.352 54.840 -0.061 0.000 0.833 94 L CB 1.499 43.526 42.059 -0.052 0.000 1.170 94 L HN -0.102 8.090 8.230 -0.064 0.000 0.442 95 P HA 0.084 4.461 4.420 -0.072 0.000 0.271 95 P C -0.972 176.341 177.300 0.022 0.000 1.216 95 P CA -1.044 62.054 63.100 -0.003 0.000 0.771 95 P CB 0.643 32.417 31.700 0.122 0.000 0.864 96 D N 2.940 123.349 120.400 0.015 0.000 2.525 96 D HA -0.297 4.292 4.640 -0.084 0.000 0.235 96 D C 1.486 177.795 176.300 0.014 0.000 1.137 96 D CA 0.570 54.555 54.000 -0.026 0.000 0.868 96 D CB 1.462 42.235 40.800 -0.045 0.000 1.180 96 D HN -0.383 7.996 8.370 0.016 0.000 0.465 97 A N 7.068 129.879 122.820 -0.016 0.000 1.940 97 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 97 A C 0.563 178.132 177.584 -0.024 0.000 1.176 97 A CA 2.564 54.594 52.037 -0.012 0.000 0.631 97 A CB -0.200 18.791 19.000 -0.015 0.000 0.814 97 A HN 0.550 8.679 8.150 -0.034 0.000 0.446 98 A N -5.002 117.800 122.820 -0.029 0.000 2.251 98 A HA 0.046 4.339 4.320 -0.045 0.000 0.209 98 A C -0.645 176.892 177.584 -0.078 0.000 1.187 98 A CA -0.314 51.698 52.037 -0.043 0.000 0.823 98 A CB 0.302 19.286 19.000 -0.027 0.000 0.846 98 A HN -0.521 7.737 8.150 -0.025 -0.123 0.486 99 R N -6.287 114.166 120.500 -0.079 0.000 3.878 99 R HA -0.320 4.059 4.340 -0.065 -0.077 0.330 99 R C 0.488 176.713 176.300 -0.124 0.000 1.186 99 R CA 0.867 56.842 56.100 -0.207 0.000 0.885 99 R CB -3.150 26.858 30.300 -0.486 0.000 1.377 99 R HN -0.280 7.832 8.270 -0.029 0.141 0.523 100 T N -6.426 108.120 114.554 -0.013 0.000 3.081 100 T HA -0.146 4.207 4.350 0.005 0.000 0.255 100 T C -0.575 174.173 174.700 0.080 0.000 1.113 100 T CA 1.231 63.343 62.100 0.021 0.000 1.082 100 T CB 0.914 69.790 68.868 0.015 0.000 0.939 100 T HN -0.197 8.267 8.240 -0.011 -0.230 0.506 101 R N -2.990 117.576 120.500 0.110 0.000 2.907 101 R HA 0.147 4.580 4.340 0.115 -0.023 0.266 101 R C -2.563 173.765 176.300 0.047 0.000 1.031 101 R CA -0.979 55.167 56.100 0.075 0.000 0.904 101 R CB 1.669 31.962 30.300 -0.013 0.000 1.358 101 R HN -1.009 7.278 8.270 0.126 0.058 0.438 102 L N -1.096 120.075 121.223 -0.086 0.000 2.476 102 L HA 0.357 4.608 4.340 -0.147 0.000 0.269 102 L C -2.692 174.039 176.870 -0.232 0.000 0.965 102 L CA -0.813 53.930 54.840 -0.161 0.000 0.845 102 L CB 4.279 46.218 42.059 -0.200 0.000 1.259 102 L HN 0.592 8.772 8.230 -0.084 0.000 0.403 103 E N 6.706 126.742 120.200 -0.273 0.000 1.941 103 E HA 0.134 4.203 4.350 -0.468 0.000 0.275 103 E C -1.471 175.043 176.600 -0.143 0.000 1.113 103 E CA -1.618 54.594 56.400 -0.313 0.000 0.878 103 E CB -0.094 29.420 29.700 -0.310 0.000 1.070 103 E HN 0.206 8.432 8.360 -0.224 0.000 0.399 104 I N 6.551 127.074 120.570 -0.079 0.000 2.352 104 I HA 0.117 4.265 4.170 -0.037 0.000 0.290 104 I C -1.420 174.708 176.117 0.019 0.000 1.036 104 I CA -1.580 59.707 61.300 -0.022 0.000 1.336 104 I CB -0.827 37.175 38.000 0.003 0.000 1.407 104 I HN 0.254 8.419 8.210 -0.075 0.000 0.497 105 L N 2.217 123.447 121.223 0.012 0.000 2.325 105 L HA 0.811 5.303 4.340 0.054 -0.119 0.278 105 L C -0.401 176.482 176.870 0.021 0.000 1.023 105 L CA -0.997 53.861 54.840 0.030 0.000 0.811 105 L CB 2.044 44.118 42.059 0.025 0.000 1.249 105 L HN 0.073 8.301 8.230 -0.004 0.000 0.431 106 C N -0.400 118.915 119.300 0.024 0.000 3.332 106 C HA 0.725 5.379 4.460 0.004 -0.192 0.329 106 C C -1.747 173.249 174.990 0.009 0.000 1.434 106 C CA -1.681 57.343 59.018 0.010 0.000 1.314 106 C CB 4.989 32.733 27.740 0.006 0.000 1.664 106 C HN 0.357 8.608 8.230 0.035 0.000 0.457 107 R N -2.295 118.203 120.500 -0.003 0.000 2.774 107 R HA 0.394 4.735 4.340 0.001 0.000 0.272 107 R C -2.206 174.083 176.300 -0.018 0.000 1.000 107 R CA -1.790 54.307 56.100 -0.005 0.000 0.906 107 R CB 3.456 33.754 30.300 -0.003 0.000 1.227 107 R HN 0.742 9.005 8.270 -0.012 0.000 0.468 108 E N 1.334 121.524 120.200 -0.017 0.000 2.480 108 E HA -0.150 4.181 4.350 -0.032 0.000 0.258 108 E C 0.570 177.151 176.600 -0.032 0.000 0.984 108 E CA 0.588 56.972 56.400 -0.025 0.000 0.930 108 E CB 0.300 29.989 29.700 -0.019 0.000 0.936 108 E HN 0.666 9.020 8.360 -0.010 0.000 0.466 109 G N 6.652 115.423 108.800 -0.048 0.000 3.581 109 G HA2 0.060 3.993 3.960 -0.046 0.000 0.255 109 G HA3 0.060 4.084 3.960 -0.080 -0.112 0.255 109 G C -1.466 173.407 174.900 -0.045 0.000 1.121 109 G CA -0.961 44.106 45.100 -0.056 0.000 1.739 109 G HN 0.100 8.356 8.290 -0.056 0.000 0.646 110 A N 1.477 124.279 122.820 -0.030 0.000 2.517 110 A HA -0.113 4.192 4.320 -0.024 0.000 0.284 110 A C 0.257 177.830 177.584 -0.019 0.000 1.195 110 A CA 0.682 52.705 52.037 -0.022 0.000 0.873 110 A CB -1.032 17.959 19.000 -0.015 0.000 1.055 110 A HN -0.438 7.612 8.150 -0.026 0.084 0.538 111 E N 3.060 123.248 120.200 -0.021 0.000 2.479 111 E HA -0.118 4.225 4.350 -0.012 0.000 0.193 111 E C 0.292 176.887 176.600 -0.008 0.000 1.049 111 E CA -0.261 56.130 56.400 -0.015 0.000 0.870 111 E CB 0.301 29.988 29.700 -0.020 0.000 0.944 111 E HN 0.623 8.968 8.360 -0.026 0.000 0.492 112 K N 0.000 120.395 120.400 -0.009 0.000 2.780 112 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 112 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 112 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 112 K HN 0.000 8.176 8.250 -0.012 0.067 0.543