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 2gs0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSHSGAAIFE KVSGIIAINE DVSPAELTWR STDGDKVHTV VLSTIDKLQA DATA SEQUENCE TPASSEKMML RLIGKVDESK KRKDNEGNEV VPKPQRHMFS FNNRTVMDNI DATA SEQUENCE KMTLQQIISR YKDAD 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 P HA 0.000 4.430 4.420 0.017 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.066 114.657 115.700 0.039 0.000 2.619 2 S HA 0.300 4.706 4.470 -0.106 0.000 0.280 2 S C -0.521 174.171 174.600 0.154 0.000 1.150 2 S CA -0.207 58.014 58.200 0.035 0.000 0.978 2 S CB 2.262 65.557 63.200 0.158 0.000 1.041 2 S HN -0.236 8.113 8.310 0.065 0.000 0.485 3 H N 2.443 121.510 119.070 -0.006 0.000 2.862 3 H HA -0.364 4.189 4.556 -0.005 0.000 0.290 3 H C -1.958 173.374 175.328 0.007 0.000 1.211 3 H CA 1.147 57.193 56.048 -0.002 0.000 1.140 3 H CB -1.602 28.158 29.762 -0.003 0.000 1.341 3 H HN 0.536 8.577 8.280 -0.399 0.000 0.392 4 S N -5.047 110.697 115.700 0.073 0.000 2.639 4 S HA 0.468 5.264 4.470 0.080 -0.278 0.319 4 S C -2.114 172.537 174.600 0.084 0.000 0.991 4 S CA -0.122 58.125 58.200 0.078 0.000 0.858 4 S CB 2.384 65.629 63.200 0.074 0.000 1.068 4 S HN -0.434 7.868 8.310 0.020 0.020 0.458 5 G N -1.677 107.209 108.800 0.144 0.000 2.413 5 G HA2 0.044 4.102 3.960 0.163 0.000 0.285 5 G HA3 0.044 4.145 3.960 0.233 0.000 0.285 5 G C -1.750 173.363 174.900 0.355 0.000 1.337 5 G CA 0.435 45.672 45.100 0.228 0.000 1.324 5 G HN 0.564 8.829 8.290 0.151 0.116 0.611 6 A N 4.223 127.194 122.820 0.251 0.000 2.519 6 A HA -0.167 4.342 4.320 0.156 -0.095 0.275 6 A C -1.343 176.333 177.584 0.154 0.000 1.082 6 A CA 1.005 53.161 52.037 0.197 0.000 0.841 6 A CB -0.524 18.563 19.000 0.146 0.000 0.984 6 A HN 0.455 8.720 8.150 0.192 0.000 0.531 7 A N 3.607 126.442 122.820 0.024 0.000 2.356 7 A HA 0.522 4.154 4.320 -1.294 -0.088 0.323 7 A C -1.788 175.789 177.584 -0.011 0.000 1.119 7 A CA -2.299 49.390 52.037 -0.580 0.000 0.790 7 A CB 3.298 21.821 19.000 -0.794 0.000 1.273 7 A HN -0.260 8.084 8.150 0.208 -0.070 0.452 8 I N -0.121 120.322 120.570 -0.212 0.000 2.336 8 I HA 0.457 4.879 4.170 0.236 -0.111 0.292 8 I C -1.567 174.388 176.117 -0.270 0.000 0.991 8 I CA -0.203 61.073 61.300 -0.039 0.000 1.227 8 I CB 2.413 40.379 38.000 -0.055 0.000 1.366 8 I HN 0.823 8.608 8.210 -0.518 0.114 0.466 9 F N 8.582 127.989 119.950 -0.906 0.000 2.458 9 F HA 0.468 4.320 4.527 -1.125 0.000 0.336 9 F C -0.298 174.998 175.800 -0.841 0.000 1.114 9 F CA -2.452 54.726 58.000 -1.369 0.000 0.987 9 F CB 3.165 40.547 39.000 -2.696 0.000 1.130 9 F HN 0.624 8.625 8.300 -0.371 0.077 0.458 10 E N 6.345 125.812 120.200 -1.222 0.000 2.476 10 E HA -0.478 3.399 4.350 -0.789 0.000 0.251 10 E C -1.348 174.999 176.600 -0.422 0.000 1.130 10 E CA 1.236 57.135 56.400 -0.836 0.000 0.736 10 E CB -2.378 26.821 29.700 -0.836 0.000 1.298 10 E HN 0.984 8.494 8.360 -1.416 0.000 0.400 11 K N -8.891 111.309 120.400 -0.333 0.000 3.553 11 K HA -0.366 3.866 4.320 -0.147 0.000 0.303 11 K C -1.100 175.453 176.600 -0.079 0.000 1.327 11 K CA 1.013 57.198 56.287 -0.171 0.000 0.983 11 K CB -0.896 31.520 32.500 -0.140 0.000 1.275 11 K HN 0.244 8.235 8.250 -0.402 0.018 0.453 12 V N 0.076 119.955 119.914 -0.059 0.000 2.837 12 V HA 0.060 4.248 4.120 0.112 0.000 0.310 12 V C -0.839 175.449 176.094 0.324 0.000 1.059 12 V CA -1.658 60.733 62.300 0.152 0.000 1.004 12 V CB 2.254 34.262 31.823 0.309 0.000 1.045 12 V HN -0.049 7.787 8.190 -0.199 0.236 0.465 13 S N 0.679 116.588 115.700 0.347 0.000 2.578 13 S HA 0.079 4.768 4.470 0.364 0.000 0.283 13 S C -0.604 174.237 174.600 0.402 0.000 1.195 13 S CA -0.732 57.679 58.200 0.352 0.000 1.050 13 S CB 1.534 64.832 63.200 0.163 0.000 1.012 13 S HN 0.060 8.520 8.310 0.250 0.000 0.511 14 G N -0.162 108.855 108.800 0.362 0.000 2.320 14 G HA2 0.172 4.025 3.960 -0.175 0.000 0.296 14 G HA3 0.172 3.653 3.960 -0.763 0.021 0.296 14 G C -1.979 172.939 174.900 0.031 0.000 1.306 14 G CA 0.331 45.368 45.100 -0.104 0.000 0.836 14 G HN -0.443 8.094 8.290 0.412 0.000 0.517 15 I N 0.543 120.999 120.570 -0.189 0.000 2.460 15 I HA 0.238 4.555 4.170 0.123 -0.073 0.298 15 I C -1.669 174.494 176.117 0.076 0.000 0.989 15 I CA -2.956 58.350 61.300 0.009 0.000 1.173 15 I CB 2.515 40.507 38.000 -0.012 0.000 1.338 15 I HN 0.856 8.722 8.210 -0.395 0.106 0.456 16 I N 6.814 127.508 120.570 0.207 0.000 2.330 16 I HA 0.220 4.656 4.170 0.215 -0.137 0.289 16 I C -1.904 174.271 176.117 0.097 0.000 1.001 16 I CA -1.216 60.197 61.300 0.188 0.000 1.193 16 I CB 2.065 40.155 38.000 0.150 0.000 1.345 16 I HN -0.029 8.191 8.210 0.215 0.119 0.461 17 A N 8.515 131.368 122.820 0.055 0.000 2.355 17 A HA 0.598 5.069 4.320 0.063 -0.113 0.317 17 A C -2.236 175.371 177.584 0.038 0.000 1.094 17 A CA -2.196 49.869 52.037 0.047 0.000 0.764 17 A CB 3.242 22.260 19.000 0.031 0.000 1.230 17 A HN 1.139 9.205 8.150 0.050 0.114 0.448 18 I N 1.960 122.572 120.570 0.070 0.000 2.460 18 I HA 0.379 4.705 4.170 0.041 -0.132 0.298 18 I C -0.875 175.314 176.117 0.120 0.000 0.989 18 I CA -0.969 60.379 61.300 0.081 0.000 1.173 18 I CB 2.620 40.663 38.000 0.072 0.000 1.338 18 I HN -0.133 7.994 8.210 0.100 0.143 0.456 19 N N 6.381 125.129 118.700 0.080 0.000 2.504 19 N HA 0.218 4.980 4.740 0.036 0.000 0.280 19 N C -0.846 174.699 175.510 0.059 0.000 1.052 19 N CA -1.082 51.998 53.050 0.050 0.000 0.887 19 N CB 1.781 40.279 38.487 0.017 0.000 1.323 19 N HN 0.346 8.763 8.380 0.062 0.000 0.509 20 E N 4.061 124.295 120.200 0.056 0.000 2.465 20 E HA -0.074 4.330 4.350 0.089 0.000 0.191 20 E C -0.472 176.143 176.600 0.024 0.000 1.053 20 E CA 0.301 56.737 56.400 0.060 0.000 0.869 20 E CB -0.139 29.603 29.700 0.070 0.000 0.977 20 E HN 0.496 8.873 8.360 0.027 0.000 0.483 21 D N -0.932 119.470 120.400 0.003 0.000 2.317 21 D HA -0.040 4.594 4.640 -0.011 0.000 0.211 21 D C 0.021 176.328 176.300 0.011 0.000 0.966 21 D CA 0.916 54.913 54.000 -0.005 0.000 0.876 21 D CB 0.731 41.519 40.800 -0.020 0.000 0.927 21 D HN -0.333 8.248 8.370 -0.001 -0.212 0.519 22 V N -2.612 117.317 119.914 0.025 0.000 2.532 22 V HA 0.247 4.381 4.120 0.023 0.000 0.295 22 V C -1.114 175.014 176.094 0.057 0.000 1.041 22 V CA -1.777 60.541 62.300 0.030 0.000 0.926 22 V CB 1.856 33.692 31.823 0.021 0.000 0.992 22 V HN -0.938 7.226 8.190 0.028 0.043 0.457 23 S N 4.431 120.164 115.700 0.056 0.000 2.530 23 S HA 0.414 5.033 4.470 0.130 -0.072 0.322 23 S C -1.716 172.915 174.600 0.051 0.000 1.085 23 S CA -1.688 56.563 58.200 0.084 0.000 1.096 23 S CB 1.225 64.477 63.200 0.086 0.000 0.988 23 S HN 0.126 8.460 8.310 0.039 0.000 0.466 24 P HA 0.146 4.658 4.420 0.154 0.000 0.285 24 P C -1.218 176.122 177.300 0.066 0.000 1.259 24 P CA -0.776 62.355 63.100 0.053 0.000 0.794 24 P CB 0.438 32.089 31.700 -0.082 0.000 0.940 25 A N 4.133 127.041 122.820 0.146 0.000 2.609 25 A HA -0.190 4.381 4.320 0.085 -0.201 0.232 25 A C -0.772 176.848 177.584 0.060 0.000 1.041 25 A CA 1.090 53.194 52.037 0.113 0.000 0.753 25 A CB 0.598 19.699 19.000 0.168 0.000 0.966 25 A HN -0.101 8.210 8.150 0.268 0.000 0.510 26 E N -0.009 120.212 120.200 0.036 0.000 2.410 26 E HA 0.730 5.249 4.350 0.001 -0.168 0.269 26 E C -2.066 174.533 176.600 -0.001 0.000 0.937 26 E CA -1.993 54.409 56.400 0.005 0.000 0.793 26 E CB 4.937 34.627 29.700 -0.016 0.000 1.314 26 E HN -0.252 8.132 8.360 0.040 0.000 0.447 27 L N 0.746 121.949 121.223 -0.033 0.000 2.362 27 L HA 0.721 5.198 4.340 -0.016 -0.147 0.275 27 L C -2.061 174.776 176.870 -0.055 0.000 0.998 27 L CA -1.419 53.395 54.840 -0.044 0.000 0.820 27 L CB 3.568 45.576 42.059 -0.085 0.000 1.270 27 L HN 1.049 9.125 8.230 -0.051 0.124 0.415 28 T N 8.924 123.466 114.554 -0.020 0.000 2.792 28 T HA 0.752 5.296 4.350 -0.018 -0.204 0.280 28 T C -1.488 173.253 174.700 0.068 0.000 0.990 28 T CA -0.659 61.441 62.100 0.000 0.000 0.960 28 T CB 1.285 70.143 68.868 -0.015 0.000 0.939 28 T HN 1.084 9.213 8.240 -0.007 0.107 0.439 29 W N 9.206 130.453 121.300 -0.089 0.000 2.391 29 W HA 0.438 5.284 4.660 -0.048 -0.215 0.311 29 W C -2.220 174.299 176.519 -0.001 0.000 1.087 29 W CA -1.479 55.836 57.345 -0.050 0.000 1.209 29 W CB 2.741 32.162 29.460 -0.065 0.000 1.273 29 W HN 1.375 9.551 8.180 0.207 0.128 0.482 30 R N 9.747 129.824 120.500 -0.705 0.000 2.451 30 R HA 0.520 4.604 4.340 -0.620 -0.115 0.307 30 R C -0.719 174.997 176.300 -0.973 0.000 0.965 30 R CA -2.440 53.241 56.100 -0.698 0.000 0.865 30 R CB 3.484 33.592 30.300 -0.320 0.000 1.174 30 R HN 1.258 9.052 8.270 -0.594 0.120 0.455 31 S N 7.079 122.142 115.700 -1.062 0.000 2.564 31 S HA -0.150 4.022 4.470 -0.849 -0.212 0.263 31 S C 1.276 175.673 174.600 -0.339 0.000 1.378 31 S CA 2.093 59.871 58.200 -0.704 0.000 0.996 31 S CB 0.905 63.880 63.200 -0.375 0.000 0.881 31 S HN 0.654 8.380 8.310 -0.974 0.000 0.555 32 T N 1.356 115.811 114.554 -0.165 0.000 2.851 32 T HA -0.157 4.134 4.350 -0.098 0.000 0.262 32 T C 1.225 175.881 174.700 -0.074 0.000 1.043 32 T CA 2.609 64.657 62.100 -0.087 0.000 1.140 32 T CB 0.142 68.997 68.868 -0.022 0.000 0.872 32 T HN 0.172 8.346 8.240 -0.109 0.000 0.446 33 D N -0.449 119.913 120.400 -0.063 0.000 2.333 33 D HA 0.015 4.633 4.640 -0.037 0.000 0.208 33 D C 0.583 176.846 176.300 -0.061 0.000 0.984 33 D CA 0.410 54.383 54.000 -0.046 0.000 0.873 33 D CB 0.123 40.909 40.800 -0.023 0.000 0.935 33 D HN -0.601 7.733 8.370 -0.060 0.000 0.521 34 G N -0.246 108.494 108.800 -0.101 0.000 2.165 34 G HA2 -0.240 3.628 3.960 -0.152 0.000 0.226 34 G HA3 -0.240 3.671 3.960 -0.081 0.000 0.226 34 G C -0.295 174.563 174.900 -0.071 0.000 1.035 34 G CA 0.539 45.577 45.100 -0.104 0.000 0.744 34 G HN -0.404 7.663 8.290 -0.132 0.144 0.501 35 D N -1.461 118.902 120.400 -0.060 0.000 2.355 35 D HA -0.014 4.620 4.640 -0.010 0.000 0.206 35 D C -0.631 175.676 176.300 0.011 0.000 1.010 35 D CA 1.094 55.086 54.000 -0.014 0.000 0.875 35 D CB 0.963 41.768 40.800 0.008 0.000 0.966 35 D HN -0.221 8.101 8.370 -0.080 0.000 0.512 36 K N -1.761 118.628 120.400 -0.017 0.000 2.464 36 K HA 0.322 4.711 4.320 0.114 0.000 0.253 36 K C -2.312 174.269 176.600 -0.033 0.000 0.933 36 K CA -0.506 55.830 56.287 0.082 0.000 0.801 36 K CB 3.609 36.285 32.500 0.293 0.000 1.271 36 K HN -0.346 7.843 8.250 -0.102 0.000 0.430 37 V N 1.888 121.887 119.914 0.141 0.000 2.841 37 V HA 0.881 5.182 4.120 -0.035 -0.202 0.310 37 V C -1.446 174.866 176.094 0.362 0.000 1.090 37 V CA -1.719 60.656 62.300 0.124 0.000 0.930 37 V CB 3.702 35.536 31.823 0.019 0.000 1.014 37 V HN 0.212 8.530 8.190 0.213 0.000 0.425 38 H N 6.483 125.698 119.070 0.242 0.000 2.851 38 H HA 0.448 5.071 4.556 0.112 0.000 0.372 38 H C -2.122 173.205 175.328 -0.002 0.000 1.158 38 H CA -1.337 54.766 56.048 0.092 0.000 1.159 38 H CB 4.556 34.165 29.762 -0.254 0.000 1.757 38 H HN 1.093 9.473 8.280 0.358 0.115 0.546 39 T N 6.115 120.352 114.554 -0.528 0.000 2.861 39 T HA 0.769 5.196 4.350 -0.193 -0.193 0.287 39 T C -1.558 172.885 174.700 -0.429 0.000 1.003 39 T CA -0.823 61.077 62.100 -0.334 0.000 0.977 39 T CB 2.208 70.964 68.868 -0.186 0.000 0.996 39 T HN 0.163 7.848 8.240 -0.925 0.000 0.448 40 V N 6.369 126.140 119.914 -0.237 0.000 2.841 40 V HA 0.247 4.261 4.120 -0.176 0.000 0.310 40 V C -2.027 174.025 176.094 -0.071 0.000 1.090 40 V CA -1.243 60.951 62.300 -0.176 0.000 0.930 40 V CB 4.597 36.285 31.823 -0.225 0.000 1.014 40 V HN 1.125 9.105 8.190 -0.166 0.110 0.425 41 V N 5.813 125.716 119.914 -0.018 0.000 2.427 41 V HA -0.037 4.072 4.120 -0.018 0.000 0.268 41 V C -0.125 175.974 176.094 0.008 0.000 1.046 41 V CA -0.021 62.275 62.300 -0.007 0.000 0.970 41 V CB 0.153 31.971 31.823 -0.008 0.000 1.001 41 V HN 0.391 8.587 8.190 0.010 0.000 0.476 42 L N 9.852 131.077 121.223 0.003 0.000 2.179 42 L HA -0.162 4.199 4.340 0.035 0.000 0.208 42 L C 1.922 178.778 176.870 -0.023 0.000 1.096 42 L CA 2.234 57.087 54.840 0.021 0.000 0.779 42 L CB -0.572 41.519 42.059 0.053 0.000 0.922 42 L HN 0.725 8.859 8.230 0.003 0.098 0.443 43 S N -1.764 113.859 115.700 -0.128 0.000 2.440 43 S HA -0.359 3.743 4.470 -0.614 0.000 0.240 43 S C 0.915 175.353 174.600 -0.271 0.000 1.014 43 S CA 3.458 61.401 58.200 -0.428 0.000 0.980 43 S CB -0.209 62.633 63.200 -0.597 0.000 0.775 43 S HN -0.243 8.013 8.310 -0.090 0.000 0.499 44 T N -1.477 113.007 114.554 -0.117 0.000 3.054 44 T HA -0.101 4.200 4.350 -0.082 0.000 0.259 44 T C 0.802 175.497 174.700 -0.009 0.000 1.092 44 T CA 0.817 62.884 62.100 -0.055 0.000 1.121 44 T CB 0.025 68.888 68.868 -0.009 0.000 0.912 44 T HN -0.833 7.313 8.240 -0.080 0.046 0.489 45 I N 3.591 124.172 120.570 0.017 0.000 3.076 45 I HA -0.348 4.087 4.170 0.071 -0.222 0.287 45 I C -0.327 175.811 176.117 0.036 0.000 1.204 45 I CA 0.330 61.659 61.300 0.049 0.000 1.370 45 I CB -2.663 35.374 38.000 0.062 0.000 1.444 45 I HN -0.147 7.904 8.210 0.009 0.164 0.549 46 D N 8.399 128.818 120.400 0.032 0.000 2.355 46 D HA 0.010 4.666 4.640 0.027 0.000 0.206 46 D C -0.886 175.432 176.300 0.030 0.000 1.010 46 D CA 1.266 55.281 54.000 0.026 0.000 0.875 46 D CB 2.183 42.992 40.800 0.015 0.000 0.966 46 D HN 0.798 9.073 8.370 0.034 0.116 0.512 47 K N -3.017 117.404 120.400 0.036 0.000 2.543 47 K HA 0.275 4.613 4.320 0.031 0.000 0.255 47 K C -2.374 174.253 176.600 0.046 0.000 0.934 47 K CA -0.892 55.416 56.287 0.035 0.000 0.810 47 K CB 3.890 36.407 32.500 0.027 0.000 1.315 47 K HN -0.570 7.706 8.250 0.043 0.000 0.433 48 L N 3.190 124.436 121.223 0.039 0.000 2.287 48 L HA 0.428 4.906 4.340 0.063 -0.100 0.287 48 L C -0.472 176.422 176.870 0.040 0.000 1.022 48 L CA -0.854 54.012 54.840 0.043 0.000 0.814 48 L CB 1.490 43.563 42.059 0.024 0.000 1.217 48 L HN 0.388 8.636 8.230 0.030 0.000 0.420 49 Q N 3.980 123.816 119.800 0.060 0.000 2.293 49 Q HA 0.309 4.672 4.340 0.038 0.000 0.261 49 Q C -1.905 174.131 176.000 0.060 0.000 0.960 49 Q CA -1.164 54.672 55.803 0.055 0.000 0.882 49 Q CB 3.333 32.109 28.738 0.063 0.000 1.275 49 Q HN 1.080 9.294 8.270 0.082 0.104 0.445 50 A N 3.562 126.405 122.820 0.038 0.000 2.488 50 A HA 0.597 5.084 4.320 0.058 -0.132 0.298 50 A C -1.089 176.511 177.584 0.027 0.000 1.044 50 A CA -1.074 50.982 52.037 0.031 0.000 0.693 50 A CB 3.431 22.426 19.000 -0.008 0.000 1.272 50 A HN 0.302 8.469 8.150 0.029 0.000 0.402 51 T N 1.671 116.248 114.554 0.038 0.000 2.851 51 T HA 0.211 4.578 4.350 0.029 0.000 0.298 51 T C -0.979 173.732 174.700 0.018 0.000 0.977 51 T CA -2.249 59.870 62.100 0.032 0.000 1.126 51 T CB -0.228 68.668 68.868 0.046 0.000 0.916 51 T HN -0.042 8.232 8.240 0.056 0.000 0.529 52 P HA -0.028 4.393 4.420 0.001 0.000 0.267 52 P C 0.300 177.605 177.300 0.008 0.000 1.200 52 P CA -0.603 62.500 63.100 0.006 0.000 0.772 52 P CB 0.459 32.163 31.700 0.006 0.000 0.855 53 A N 2.805 125.626 122.820 0.002 0.000 1.902 53 A HA -0.271 4.053 4.320 0.007 0.000 0.217 53 A C 0.900 178.489 177.584 0.008 0.000 1.181 53 A CA 2.708 54.748 52.037 0.004 0.000 0.623 53 A CB -0.308 18.692 19.000 -0.001 0.000 0.818 53 A HN 0.335 8.484 8.150 -0.002 0.000 0.443 54 S N -4.942 110.762 115.700 0.006 0.000 2.419 54 S HA -0.271 4.203 4.470 0.007 0.000 0.235 54 S C 0.276 174.882 174.600 0.010 0.000 1.019 54 S CA 1.626 59.830 58.200 0.007 0.000 0.982 54 S CB -0.132 63.071 63.200 0.005 0.000 0.789 54 S HN -0.199 8.113 8.310 0.004 0.000 0.490 55 S N 1.271 116.978 115.700 0.012 0.000 2.439 55 S HA 0.007 4.485 4.470 0.013 0.000 0.282 55 S C 0.287 174.899 174.600 0.019 0.000 1.170 55 S CA -0.920 57.289 58.200 0.014 0.000 1.054 55 S CB 0.428 63.638 63.200 0.015 0.000 0.956 55 S HN -0.713 7.447 8.310 0.011 0.156 0.490 56 E N 6.594 126.805 120.200 0.018 0.000 2.331 56 E HA -0.274 4.090 4.350 0.024 0.000 0.199 56 E C 0.162 176.779 176.600 0.028 0.000 1.008 56 E CA 1.362 57.775 56.400 0.022 0.000 0.843 56 E CB -0.214 29.497 29.700 0.018 0.000 0.761 56 E HN 0.436 8.805 8.360 0.015 0.000 0.507 57 K N 0.672 121.088 120.400 0.027 0.000 2.382 57 K HA -0.118 4.220 4.320 0.030 0.000 0.286 57 K C -1.026 175.602 176.600 0.048 0.000 1.062 57 K CA -0.685 55.621 56.287 0.032 0.000 1.000 57 K CB -0.872 31.644 32.500 0.026 0.000 0.954 57 K HN -0.719 7.485 8.250 0.022 0.060 0.470 58 M N 4.208 123.845 119.600 0.061 0.000 2.108 58 M HA 0.243 4.780 4.480 0.095 0.000 0.354 58 M C -0.321 176.051 176.300 0.119 0.000 1.229 58 M CA -0.931 54.427 55.300 0.096 0.000 1.081 58 M CB 0.116 32.781 32.600 0.108 0.000 1.606 58 M HN 0.243 8.564 8.290 0.052 0.000 0.467 59 M N 3.892 123.588 119.600 0.160 0.000 2.918 59 M HA 0.217 4.941 4.480 0.225 -0.109 0.272 59 M C -2.911 173.532 176.300 0.238 0.000 1.082 59 M CA 0.355 55.770 55.300 0.191 0.000 0.799 59 M CB 4.403 37.068 32.600 0.109 0.000 1.659 59 M HN 0.224 8.604 8.290 0.151 0.000 0.533 60 L N 0.970 122.380 121.223 0.311 0.000 2.516 60 L HA 0.587 5.185 4.340 0.190 -0.144 0.267 60 L C -2.959 174.107 176.870 0.326 0.000 0.957 60 L CA 0.132 55.156 54.840 0.307 0.000 0.860 60 L CB 4.041 46.360 42.059 0.434 0.000 1.265 60 L HN 1.108 9.428 8.230 0.309 0.096 0.403 61 R N 4.855 125.491 120.500 0.226 0.000 2.562 61 R HA 0.562 5.232 4.340 0.308 -0.144 0.298 61 R C -2.142 174.288 176.300 0.218 0.000 0.961 61 R CA -1.678 54.559 56.100 0.228 0.000 0.881 61 R CB 3.423 33.801 30.300 0.130 0.000 1.159 61 R HN 1.039 9.269 8.270 0.164 0.138 0.450 62 L N 3.144 124.543 121.223 0.293 0.000 2.322 62 L HA 0.424 4.868 4.340 0.174 0.000 0.281 62 L C -1.146 175.830 176.870 0.178 0.000 1.014 62 L CA -1.168 53.824 54.840 0.253 0.000 0.815 62 L CB 1.975 44.254 42.059 0.365 0.000 1.247 62 L HN 0.173 8.525 8.230 0.383 0.108 0.421 63 I N 2.782 123.416 120.570 0.107 0.000 2.339 63 I HA 0.490 4.813 4.170 0.009 -0.147 0.290 63 I C -0.404 175.740 176.117 0.044 0.000 0.994 63 I CA -1.945 59.382 61.300 0.046 0.000 1.191 63 I CB 1.040 39.058 38.000 0.030 0.000 1.343 63 I HN 0.926 9.198 8.210 0.104 0.000 0.458 64 G N 5.631 114.437 108.800 0.009 0.000 2.400 64 G HA2 0.327 4.360 3.960 0.045 0.000 0.301 64 G HA3 0.327 4.298 3.960 0.020 0.000 0.301 64 G C -1.219 173.682 174.900 0.001 0.000 1.154 64 G CA -1.446 43.667 45.100 0.021 0.000 0.852 64 G HN 0.886 9.001 8.290 -0.043 0.149 0.511 65 K N 2.466 122.867 120.400 0.001 0.000 2.397 65 K HA -0.202 4.116 4.320 -0.003 0.000 0.265 65 K C -0.226 176.369 176.600 -0.008 0.000 0.982 65 K CA 1.270 57.553 56.287 -0.006 0.000 0.931 65 K CB 0.727 33.219 32.500 -0.014 0.000 0.943 65 K HN 0.186 8.300 8.250 0.002 0.138 0.501 66 V N 1.074 120.984 119.914 -0.007 0.000 3.344 66 V HA 0.084 4.199 4.120 -0.008 0.000 0.301 66 V C -1.151 174.940 176.094 -0.006 0.000 1.286 66 V CA -0.497 61.799 62.300 -0.007 0.000 1.028 66 V CB 2.559 34.377 31.823 -0.008 0.000 1.223 66 V HN 0.058 8.245 8.190 -0.006 0.000 0.478 67 D N -1.105 119.293 120.400 -0.005 0.000 4.049 67 D HA 0.126 4.765 4.640 -0.003 0.000 0.241 67 D C -0.466 175.833 176.300 -0.002 0.000 1.472 67 D CA 0.533 54.531 54.000 -0.003 0.000 0.879 67 D CB -0.414 40.384 40.800 -0.003 0.000 1.386 67 D HN 0.149 8.516 8.370 -0.005 0.000 0.813 68 E N 0.223 120.422 120.200 -0.003 0.000 2.267 68 E HA -0.373 3.976 4.350 -0.003 0.000 0.197 68 E C 0.958 177.557 176.600 -0.001 0.000 0.998 68 E CA 2.743 59.142 56.400 -0.002 0.000 0.830 68 E CB -0.129 29.570 29.700 -0.003 0.000 0.751 68 E HN 0.378 8.736 8.360 -0.003 0.000 0.491 69 S N -0.973 114.727 115.700 -0.001 0.000 2.465 69 S HA -0.205 4.265 4.470 -0.000 0.000 0.241 69 S C 1.606 176.206 174.600 0.000 0.000 1.000 69 S CA 2.726 60.926 58.200 -0.000 0.000 0.964 69 S CB -0.818 62.382 63.200 0.000 0.000 0.763 69 S HN 0.182 8.443 8.310 -0.001 0.049 0.512 70 K N 0.617 121.017 120.400 -0.000 0.000 2.097 70 K HA -0.163 4.157 4.320 0.000 0.000 0.205 70 K C 0.014 176.614 176.600 0.000 0.000 1.050 70 K CA -0.020 56.267 56.287 0.000 0.000 0.938 70 K CB 0.195 32.695 32.500 -0.000 0.000 0.718 70 K HN -0.284 7.792 8.250 -0.001 0.173 0.442 71 K N -3.116 117.284 120.400 -0.000 0.000 6.098 71 K HA -0.418 4.045 4.320 -0.001 -0.144 0.538 71 K C -0.882 175.718 176.600 -0.000 0.000 1.338 71 K CA 0.651 56.938 56.287 -0.000 0.000 1.473 71 K CB -1.916 30.584 32.500 -0.000 0.000 1.815 71 K HN -0.338 7.817 8.250 -0.001 0.095 0.359 72 R N 2.055 122.555 120.500 -0.000 0.000 2.428 72 R HA 0.172 4.512 4.340 0.001 0.000 0.294 72 R C -0.338 175.962 176.300 -0.000 0.000 1.000 72 R CA -2.573 53.527 56.100 0.000 0.000 0.960 72 R CB 1.494 31.794 30.300 0.000 0.000 1.076 72 R HN -0.262 8.008 8.270 -0.001 0.000 0.475 73 K N 2.499 122.899 120.400 0.000 0.000 2.144 73 K HA 0.090 4.553 4.320 -0.000 -0.144 0.270 73 K C -0.137 176.463 176.600 0.000 0.000 1.005 73 K CA -0.864 55.424 56.287 0.000 0.000 0.932 73 K CB 0.790 33.291 32.500 0.000 0.000 1.021 73 K HN 0.213 8.463 8.250 0.001 0.000 0.462 74 D N 1.665 122.065 120.400 -0.000 0.000 2.432 74 D HA 0.204 4.844 4.640 -0.000 0.000 0.258 74 D C 1.177 177.477 176.300 -0.000 0.000 1.146 74 D CA -1.662 52.338 54.000 -0.000 0.000 1.015 74 D CB 2.699 43.498 40.800 -0.001 0.000 1.107 74 D HN 0.736 8.979 8.370 -0.000 0.127 0.529 75 N N 0.082 118.782 118.700 -0.000 0.000 2.443 75 N HA -0.237 4.503 4.740 0.001 0.000 0.184 75 N C 0.011 175.521 175.510 -0.000 0.000 1.037 75 N CA 2.554 55.604 53.050 0.000 0.000 0.896 75 N CB -0.000 38.487 38.487 0.000 0.000 0.959 75 N HN 0.545 8.925 8.380 -0.000 0.000 0.442 76 E N -2.040 118.159 120.200 -0.001 0.000 2.489 76 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 76 E C 0.334 176.934 176.600 -0.001 0.000 1.057 76 E CA -0.426 55.974 56.400 -0.001 0.000 0.866 76 E CB -1.145 28.554 29.700 -0.001 0.000 0.916 76 E HN -0.329 7.979 8.360 -0.001 0.051 0.500 77 G N -1.267 107.533 108.800 -0.000 0.000 2.148 77 G HA2 -0.461 3.499 3.960 0.000 0.000 0.254 77 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.254 77 G C -1.270 173.629 174.900 -0.000 0.000 0.981 77 G CA 0.493 45.593 45.100 -0.000 0.000 0.670 77 G HN 0.231 8.322 8.290 -0.000 0.199 0.528 78 N N -0.874 117.825 118.700 -0.001 0.000 2.361 78 N HA 0.209 4.948 4.740 -0.001 0.000 0.302 78 N C -0.863 174.647 175.510 -0.001 0.000 1.074 78 N CA -1.013 52.037 53.050 -0.001 0.000 0.850 78 N CB 1.910 40.396 38.487 -0.001 0.000 1.228 78 N HN -0.230 8.102 8.380 -0.001 0.047 0.491 79 E N 1.636 121.836 120.200 -0.001 0.000 2.383 79 E HA -0.020 4.454 4.350 -0.001 -0.125 0.264 79 E C -0.708 175.891 176.600 -0.001 0.000 1.050 79 E CA 0.738 57.137 56.400 -0.001 0.000 0.896 79 E CB 0.988 30.688 29.700 -0.001 0.000 0.982 79 E HN 0.292 8.652 8.360 -0.001 0.000 0.424 80 V N -2.128 117.785 119.914 -0.002 0.000 3.040 80 V HA 0.469 4.587 4.120 -0.003 0.000 0.312 80 V C -1.743 174.350 176.094 -0.002 0.000 1.115 80 V CA -2.203 60.096 62.300 -0.002 0.000 0.998 80 V CB 3.236 35.058 31.823 -0.003 0.000 1.042 80 V HN 0.777 8.861 8.190 -0.001 0.105 0.433 81 V N 1.373 121.285 119.914 -0.003 0.000 2.288 81 V HA 0.260 4.378 4.120 -0.003 0.000 0.266 81 V C -1.844 174.247 176.094 -0.005 0.000 1.048 81 V CA -2.674 59.623 62.300 -0.004 0.000 0.842 81 V CB -0.492 31.328 31.823 -0.004 0.000 1.064 81 V HN 0.224 8.412 8.190 -0.004 0.000 0.472 82 P HA -0.157 4.260 4.420 -0.005 0.000 0.270 82 P C -1.714 175.581 177.300 -0.008 0.000 1.216 82 P CA 0.017 63.113 63.100 -0.005 0.000 0.788 82 P CB 0.762 32.460 31.700 -0.004 0.000 0.883 83 K N -0.169 120.224 120.400 -0.011 0.000 2.267 83 K HA 0.179 4.491 4.320 -0.013 0.000 0.246 83 K C -1.892 174.697 176.600 -0.019 0.000 0.954 83 K CA -2.393 53.885 56.287 -0.015 0.000 0.824 83 K CB 0.653 33.142 32.500 -0.018 0.000 1.167 83 K HN -0.072 8.172 8.250 -0.010 0.000 0.431 84 P HA -0.043 4.364 4.420 -0.022 0.000 0.275 84 P C -0.787 176.484 177.300 -0.048 0.000 1.228 84 P CA -0.535 62.549 63.100 -0.027 0.000 0.786 84 P CB 0.760 32.447 31.700 -0.021 0.000 0.927 85 Q N 1.801 121.564 119.800 -0.061 0.000 2.352 85 Q HA -0.054 4.208 4.340 -0.130 0.000 0.260 85 Q C -0.655 175.236 176.000 -0.180 0.000 0.976 85 Q CA 0.800 56.525 55.803 -0.129 0.000 0.881 85 Q CB 0.905 29.575 28.738 -0.114 0.000 1.235 85 Q HN 0.112 8.358 8.270 -0.041 0.000 0.419 86 R N 1.801 122.129 120.500 -0.287 0.000 2.518 86 R HA 0.782 5.254 4.340 -0.149 -0.222 0.287 86 R C -1.290 174.847 176.300 -0.271 0.000 1.135 86 R CA -0.939 55.033 56.100 -0.212 0.000 0.967 86 R CB 3.052 33.299 30.300 -0.089 0.000 1.212 86 R HN 0.213 8.289 8.270 -0.323 0.000 0.422 87 H N 3.132 122.275 119.070 0.121 0.000 2.567 87 H HA 0.336 4.915 4.556 0.040 0.000 0.345 87 H C -1.137 174.231 175.328 0.066 0.000 1.169 87 H CA -1.648 54.474 56.048 0.124 0.000 1.227 87 H CB 3.078 33.059 29.762 0.365 0.000 1.607 87 H HN 0.920 9.108 8.280 0.048 0.121 0.534 88 M N 1.450 121.025 119.600 -0.042 0.000 2.204 88 M HA 0.228 4.766 4.480 0.096 0.000 0.293 88 M C -2.568 173.502 176.300 -0.384 0.000 0.994 88 M CA -0.289 54.950 55.300 -0.102 0.000 0.925 88 M CB 2.292 34.803 32.600 -0.148 0.000 1.577 88 M HN 0.290 8.468 8.290 -0.188 0.000 0.439 89 F N 3.671 123.656 119.950 0.058 0.000 2.577 89 F HA 0.849 5.461 4.527 -0.105 -0.149 0.318 89 F C -1.363 174.419 175.800 -0.030 0.000 1.065 89 F CA -2.053 55.931 58.000 -0.027 0.000 0.929 89 F CB 4.631 43.635 39.000 0.007 0.000 1.237 89 F HN 1.027 9.424 8.300 0.338 0.106 0.468 90 S N -0.504 115.189 115.700 -0.013 0.000 2.532 90 S HA 0.374 4.942 4.470 0.163 0.000 0.299 90 S C -2.049 172.451 174.600 -0.166 0.000 1.105 90 S CA -1.504 56.699 58.200 0.006 0.000 1.018 90 S CB 1.498 64.684 63.200 -0.022 0.000 1.021 90 S HN 0.394 8.637 8.310 -0.112 0.000 0.483 91 F N 3.081 123.087 119.950 0.094 0.000 2.598 91 F HA 0.369 4.960 4.527 0.107 0.000 0.327 91 F C -0.142 175.696 175.800 0.064 0.000 1.057 91 F CA -1.048 57.004 58.000 0.086 0.000 0.957 91 F CB 3.738 42.781 39.000 0.072 0.000 1.278 91 F HN 0.370 8.900 8.300 0.382 0.000 0.484 92 N N -1.034 117.817 118.700 0.253 0.000 2.348 92 N HA 0.002 4.819 4.740 0.128 0.000 0.183 92 N C -1.327 174.263 175.510 0.133 0.000 1.094 92 N CA 0.989 54.129 53.050 0.151 0.000 0.885 92 N CB 1.165 39.718 38.487 0.109 0.000 1.065 92 N HN 0.661 9.219 8.380 0.297 0.000 0.472 93 N N 0.094 118.889 118.700 0.160 0.000 2.479 93 N HA 0.250 5.034 4.740 0.073 0.000 0.261 93 N C -0.503 175.042 175.510 0.058 0.000 0.979 93 N CA -0.866 52.241 53.050 0.096 0.000 0.930 93 N CB 0.432 38.970 38.487 0.086 0.000 1.172 93 N HN -0.233 8.289 8.380 0.236 0.000 0.499 94 R N 4.199 124.718 120.500 0.031 0.000 2.185 94 R HA -0.354 3.977 4.340 -0.015 0.000 0.247 94 R C 0.997 177.266 176.300 -0.051 0.000 1.159 94 R CA 3.895 59.989 56.100 -0.010 0.000 0.988 94 R CB -0.699 29.600 30.300 -0.002 0.000 0.871 94 R HN 0.804 9.097 8.270 0.039 0.000 0.458 95 T N -0.245 114.291 114.554 -0.030 0.000 2.737 95 T HA -0.295 4.025 4.350 -0.050 0.000 0.265 95 T C 1.469 176.122 174.700 -0.078 0.000 1.038 95 T CA 4.308 66.382 62.100 -0.043 0.000 1.144 95 T CB -0.742 68.118 68.868 -0.014 0.000 0.866 95 T HN -0.185 8.017 8.240 -0.004 0.036 0.434 96 V N 2.333 122.214 119.914 -0.055 0.000 2.255 96 V HA -0.461 3.631 4.120 -0.047 0.000 0.247 96 V C 1.825 177.709 176.094 -0.349 0.000 1.051 96 V CA 3.995 66.249 62.300 -0.076 0.000 1.018 96 V CB -0.904 30.986 31.823 0.111 0.000 0.641 96 V HN -0.486 7.622 8.190 -0.006 0.078 0.445 97 M N -3.321 115.924 119.600 -0.593 0.000 2.213 97 M HA -0.439 2.916 4.480 -1.874 0.000 0.263 97 M C 1.593 177.596 176.300 -0.494 0.000 1.062 97 M CA 4.088 58.760 55.300 -1.047 0.000 1.105 97 M CB -1.068 31.051 32.600 -0.802 0.000 1.385 97 M HN -0.247 7.844 8.290 -0.332 0.000 0.417 98 D N 0.458 120.690 120.400 -0.279 0.000 2.178 98 D HA -0.216 4.330 4.640 -0.157 0.000 0.201 98 D C 2.670 178.871 176.300 -0.165 0.000 0.980 98 D CA 3.185 57.082 54.000 -0.172 0.000 0.842 98 D CB -0.664 40.072 40.800 -0.107 0.000 0.948 98 D HN 0.058 8.071 8.370 -0.240 0.212 0.472 99 N N -0.076 118.517 118.700 -0.178 0.000 2.171 99 N HA -0.199 4.467 4.740 -0.123 0.000 0.184 99 N C 1.899 177.301 175.510 -0.180 0.000 1.021 99 N CA 2.965 55.925 53.050 -0.150 0.000 0.854 99 N CB -0.147 38.270 38.487 -0.115 0.000 0.994 99 N HN -0.312 7.820 8.380 -0.198 0.130 0.426 100 I N 1.064 121.493 120.570 -0.235 0.000 2.142 100 I HA -0.469 3.603 4.170 -0.164 0.000 0.240 100 I C 1.700 177.716 176.117 -0.167 0.000 1.078 100 I CA 3.366 64.541 61.300 -0.208 0.000 1.343 100 I CB -1.211 36.627 38.000 -0.271 0.000 1.046 100 I HN -0.030 7.995 8.210 -0.308 0.000 0.405 101 K N -0.475 119.818 120.400 -0.178 0.000 2.147 101 K HA -0.304 3.968 4.320 -0.081 0.000 0.205 101 K C 2.711 179.258 176.600 -0.088 0.000 1.049 101 K CA 3.429 59.649 56.287 -0.110 0.000 0.936 101 K CB -0.139 32.298 32.500 -0.105 0.000 0.722 101 K HN -0.048 8.055 8.250 -0.245 0.000 0.446 102 M N -1.353 118.184 119.600 -0.106 0.000 2.193 102 M HA -0.134 4.306 4.480 -0.066 0.000 0.265 102 M C 1.987 178.227 176.300 -0.100 0.000 1.071 102 M CA 3.566 58.813 55.300 -0.088 0.000 1.140 102 M CB 0.046 32.593 32.600 -0.088 0.000 1.369 102 M HN -0.548 7.536 8.290 -0.131 0.127 0.423 103 T N 2.583 117.048 114.554 -0.148 0.000 2.777 103 T HA -0.263 3.963 4.350 -0.205 0.000 0.266 103 T C 2.252 176.881 174.700 -0.119 0.000 1.040 103 T CA 5.049 67.027 62.100 -0.204 0.000 1.141 103 T CB 0.022 68.677 68.868 -0.356 0.000 0.868 103 T HN 0.354 8.380 8.240 -0.159 0.119 0.444 104 L N -0.217 120.955 121.223 -0.086 0.000 2.083 104 L HA -0.477 3.853 4.340 -0.016 0.000 0.209 104 L C 1.682 178.550 176.870 -0.003 0.000 1.083 104 L CA 3.354 58.175 54.840 -0.031 0.000 0.752 104 L CB -0.479 41.565 42.059 -0.026 0.000 0.899 104 L HN 0.555 8.612 8.230 -0.104 0.111 0.433 105 Q N -2.681 117.108 119.800 -0.017 0.000 2.170 105 Q HA -0.461 3.888 4.340 0.014 0.000 0.203 105 Q C 2.418 178.421 176.000 0.006 0.000 0.976 105 Q CA 3.523 59.325 55.803 -0.001 0.000 0.858 105 Q CB -0.263 28.467 28.738 -0.014 0.000 0.907 105 Q HN -0.449 7.789 8.270 -0.039 0.009 0.433 106 Q N -2.251 117.544 119.800 -0.008 0.000 2.224 106 Q HA -0.235 4.103 4.340 -0.004 0.000 0.203 106 Q C 2.199 178.210 176.000 0.018 0.000 0.970 106 Q CA 2.541 58.343 55.803 -0.002 0.000 0.865 106 Q CB -0.317 28.413 28.738 -0.014 0.000 0.922 106 Q HN -0.506 7.615 8.270 -0.029 0.131 0.445 107 I N -0.626 119.973 120.570 0.049 0.000 2.235 107 I HA -0.415 3.797 4.170 0.071 0.000 0.241 107 I C 1.378 177.617 176.117 0.205 0.000 1.085 107 I CA 3.194 64.564 61.300 0.117 0.000 1.378 107 I CB 0.152 38.246 38.000 0.157 0.000 1.076 107 I HN -0.640 7.448 8.210 0.034 0.143 0.415 108 I N -0.197 120.469 120.570 0.160 0.000 2.076 108 I HA -0.648 3.661 4.170 0.232 0.000 0.237 108 I C 2.252 178.455 176.117 0.143 0.000 1.059 108 I CA 4.878 66.278 61.300 0.167 0.000 1.317 108 I CB -0.493 37.561 38.000 0.089 0.000 1.037 108 I HN -0.211 8.062 8.210 0.106 0.000 0.398 109 S N -1.205 114.540 115.700 0.074 0.000 2.420 109 S HA -0.440 4.057 4.470 0.046 0.000 0.237 109 S C 2.002 176.615 174.600 0.021 0.000 1.023 109 S CA 3.647 61.872 58.200 0.042 0.000 0.991 109 S CB -0.376 62.836 63.200 0.019 0.000 0.792 109 S HN -0.315 8.032 8.310 0.061 0.000 0.488 110 R N -0.175 120.322 120.500 -0.005 0.000 2.092 110 R HA -0.279 4.000 4.340 -0.102 0.000 0.231 110 R C 2.486 178.674 176.300 -0.187 0.000 1.119 110 R CA 3.308 59.332 56.100 -0.128 0.000 0.970 110 R CB -0.052 30.112 30.300 -0.227 0.000 0.864 110 R HN -0.599 7.533 8.270 0.029 0.156 0.440 111 Y N -1.791 118.515 120.300 0.010 0.000 2.397 111 Y HA -0.190 4.366 4.550 0.010 0.000 0.292 111 Y C 1.812 177.717 175.900 0.009 0.000 1.115 111 Y CA 2.784 60.890 58.100 0.010 0.000 1.208 111 Y CB 0.034 38.501 38.460 0.012 0.000 1.046 111 Y HN -0.269 8.006 8.280 0.170 0.107 0.552 112 K N -0.550 119.939 120.400 0.148 0.000 2.026 112 K HA -0.316 4.059 4.320 0.091 0.000 0.208 112 K C 2.424 179.055 176.600 0.051 0.000 1.048 112 K CA 3.265 59.604 56.287 0.086 0.000 0.929 112 K CB -0.549 31.990 32.500 0.064 0.000 0.713 112 K HN 0.173 8.325 8.250 0.152 0.189 0.439 113 D N -1.016 119.402 120.400 0.029 0.000 2.149 113 D HA -0.169 4.478 4.640 0.013 0.000 0.198 113 D C 1.365 177.671 176.300 0.011 0.000 0.990 113 D CA 2.561 56.567 54.000 0.010 0.000 0.839 113 D CB -0.635 40.160 40.800 -0.009 0.000 0.948 113 D HN -0.257 8.129 8.370 0.026 0.000 0.460 114 A N -1.805 121.023 122.820 0.014 0.000 1.972 114 A HA -0.155 4.167 4.320 0.004 0.000 0.219 114 A C 0.124 177.728 177.584 0.034 0.000 1.169 114 A CA 1.355 53.404 52.037 0.019 0.000 0.635 114 A CB 0.380 19.396 19.000 0.026 0.000 0.810 114 A HN -0.173 7.884 8.150 0.014 0.101 0.446 115 D N 0.000 120.428 120.400 0.047 0.000 6.856 115 D HA 0.000 4.661 4.640 0.034 0.000 0.175 115 D CA 0.000 54.025 54.000 0.041 0.000 0.868 115 D CB 0.000 40.831 40.800 0.051 0.000 0.688 115 D HN 0.000 8.282 8.370 0.057 0.122 0.683