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 1y5o_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 4.467 4.420 0.078 0.000 0.216 1 P C 0.000 177.336 177.300 0.060 0.000 1.155 1 P CA 0.000 63.138 63.100 0.063 0.000 0.800 1 P CB 0.000 31.730 31.700 0.049 0.000 0.726 2 S N -0.932 114.802 115.700 0.055 0.000 2.414 2 S HA -0.251 4.208 4.470 -0.019 0.000 0.227 2 S C 0.584 175.145 174.600 -0.065 0.000 1.022 2 S CA 1.862 60.049 58.200 -0.022 0.000 0.958 2 S CB 0.421 63.576 63.200 -0.075 0.000 0.797 2 S HN 0.012 8.372 8.310 0.084 0.000 0.493 3 H N -1.875 117.203 119.070 0.013 0.000 2.502 3 H HA -0.134 4.428 4.556 0.011 0.000 0.283 3 H C -0.672 174.668 175.328 0.020 0.000 1.015 3 H CA 2.292 58.348 56.048 0.013 0.000 1.298 3 H CB 0.517 30.283 29.762 0.008 0.000 1.411 3 H HN -0.076 8.342 8.280 0.229 0.000 0.556 4 S N -2.986 112.793 115.700 0.131 0.000 2.519 4 S HA 0.649 5.358 4.470 0.086 -0.187 0.309 4 S C -1.389 173.260 174.600 0.082 0.000 1.100 4 S CA -1.233 57.022 58.200 0.092 0.000 1.059 4 S CB 2.290 65.536 63.200 0.077 0.000 1.008 4 S HN -0.750 7.505 8.310 0.130 0.133 0.478 5 G N -0.121 108.732 108.800 0.089 0.000 2.698 5 G HA2 0.114 4.130 3.960 0.093 0.000 0.293 5 G HA3 0.114 4.166 3.960 0.153 0.000 0.293 5 G C -2.634 172.322 174.900 0.093 0.000 1.437 5 G CA -0.213 44.953 45.100 0.111 0.000 0.852 5 G HN 0.658 8.886 8.290 0.080 0.110 0.499 6 A N 0.419 123.292 122.820 0.088 0.000 2.440 6 A HA 0.303 4.790 4.320 0.069 -0.125 0.251 6 A C -1.067 176.458 177.584 -0.099 0.000 1.089 6 A CA 0.318 52.385 52.037 0.049 0.000 0.779 6 A CB 0.644 19.683 19.000 0.065 0.000 1.022 6 A HN 0.346 8.558 8.150 0.103 0.000 0.492 7 A N 2.754 125.491 122.820 -0.139 0.000 2.589 7 A HA 0.425 4.305 4.320 -0.733 0.000 0.296 7 A C -2.532 174.979 177.584 -0.121 0.000 1.062 7 A CA -0.764 50.962 52.037 -0.518 0.000 0.686 7 A CB 3.458 21.838 19.000 -1.033 0.000 1.282 7 A HN 0.883 8.975 8.150 0.085 0.109 0.404 8 I N -0.762 119.707 120.570 -0.168 0.000 2.428 8 I HA 0.608 5.101 4.170 0.276 -0.157 0.296 8 I C -1.305 174.735 176.117 -0.128 0.000 0.985 8 I CA -0.653 60.658 61.300 0.017 0.000 1.260 8 I CB 2.197 40.221 38.000 0.039 0.000 1.389 8 I HN 0.932 8.838 8.210 -0.314 0.115 0.484 9 F N 6.823 126.410 119.950 -0.605 0.000 2.745 9 F HA 0.296 4.459 4.527 -0.607 0.000 0.343 9 F C -1.501 174.038 175.800 -0.435 0.000 1.196 9 F CA -1.061 56.417 58.000 -0.870 0.000 1.021 9 F CB 2.734 40.716 39.000 -1.697 0.000 1.297 9 F HN 0.609 8.875 8.300 -0.056 0.000 0.486 10 E N 6.131 125.924 120.200 -0.678 0.000 2.386 10 E HA -0.274 3.785 4.350 -0.486 0.000 0.263 10 E C -0.387 176.109 176.600 -0.173 0.000 1.080 10 E CA 0.721 56.818 56.400 -0.505 0.000 0.761 10 E CB -1.551 27.777 29.700 -0.621 0.000 1.311 10 E HN 0.822 8.845 8.360 -0.563 0.000 0.396 11 K N -6.656 113.679 120.400 -0.108 0.000 3.349 11 K HA -0.518 3.792 4.320 -0.017 0.000 0.310 11 K C -2.188 174.448 176.600 0.060 0.000 1.267 11 K CA 1.811 58.085 56.287 -0.021 0.000 0.920 11 K CB -0.202 32.276 32.500 -0.035 0.000 1.240 11 K HN 0.376 8.539 8.250 -0.145 0.000 0.453 12 V N -2.908 117.100 119.914 0.157 0.000 2.604 12 V HA 0.175 4.401 4.120 0.177 0.000 0.305 12 V C -1.246 175.133 176.094 0.475 0.000 1.043 12 V CA -1.389 61.083 62.300 0.287 0.000 0.888 12 V CB 2.833 34.868 31.823 0.353 0.000 0.995 12 V HN -0.451 7.751 8.190 0.129 0.065 0.429 13 S N 4.281 120.176 115.700 0.325 0.000 2.525 13 S HA 0.142 4.882 4.470 0.449 0.000 0.290 13 S C -0.988 173.784 174.600 0.286 0.000 1.152 13 S CA -1.472 56.932 58.200 0.339 0.000 1.072 13 S CB 1.400 64.700 63.200 0.166 0.000 1.027 13 S HN 0.449 8.880 8.310 0.203 0.000 0.500 14 G N 1.936 110.974 108.800 0.397 0.000 2.606 14 G HA2 0.610 4.560 3.960 -0.023 0.000 0.300 14 G HA3 0.610 4.426 3.960 -0.339 -0.059 0.300 14 G C -2.783 172.221 174.900 0.173 0.000 1.360 14 G CA 0.010 45.152 45.100 0.070 0.000 0.783 14 G HN 0.002 8.635 8.290 0.572 0.000 0.484 15 I N 0.014 120.596 120.570 0.019 0.000 2.342 15 I HA 0.170 4.399 4.170 0.098 0.000 0.291 15 I C -2.043 174.163 176.117 0.148 0.000 1.010 15 I CA 0.283 61.628 61.300 0.075 0.000 1.308 15 I CB 0.805 38.819 38.000 0.022 0.000 1.400 15 I HN 0.562 8.708 8.210 -0.106 0.000 0.488 16 I N 8.481 129.142 120.570 0.152 0.000 2.321 16 I HA 0.568 5.051 4.170 0.206 -0.190 0.291 16 I C -1.978 174.176 176.117 0.063 0.000 0.998 16 I CA -1.538 59.831 61.300 0.115 0.000 1.227 16 I CB 2.220 40.185 38.000 -0.058 0.000 1.368 16 I HN 0.936 9.087 8.210 0.103 0.121 0.466 17 A N 8.412 131.269 122.820 0.062 0.000 2.350 17 A HA 0.630 4.991 4.320 0.068 0.000 0.324 17 A C -2.180 175.436 177.584 0.053 0.000 1.118 17 A CA -2.462 49.610 52.037 0.058 0.000 0.783 17 A CB 3.708 22.738 19.000 0.049 0.000 1.236 17 A HN 1.199 9.276 8.150 0.078 0.120 0.457 18 I N 1.981 122.599 120.570 0.080 0.000 2.307 18 I HA 0.011 4.216 4.170 0.059 0.000 0.289 18 I C -1.240 174.916 176.117 0.065 0.000 1.021 18 I CA -0.531 60.822 61.300 0.089 0.000 1.224 18 I CB 1.365 39.463 38.000 0.163 0.000 1.376 18 I HN -0.153 8.121 8.210 0.106 0.000 0.470 19 N N 8.959 127.686 118.700 0.045 0.000 2.462 19 N HA 0.148 4.890 4.740 0.003 0.000 0.242 19 N C -0.463 175.060 175.510 0.022 0.000 1.010 19 N CA -0.507 52.556 53.050 0.022 0.000 0.939 19 N CB 1.315 39.815 38.487 0.021 0.000 1.127 19 N HN 0.840 9.147 8.380 0.047 0.101 0.509 20 E N 5.702 125.900 120.200 -0.003 0.000 2.511 20 E HA 0.130 4.486 4.350 0.010 0.000 0.209 20 E C -0.135 176.448 176.600 -0.028 0.000 0.986 20 E CA 0.091 56.486 56.400 -0.009 0.000 0.974 20 E CB -0.207 29.484 29.700 -0.016 0.000 1.030 20 E HN 0.361 8.704 8.360 -0.028 0.000 0.490 21 D N -0.750 119.632 120.400 -0.031 0.000 2.309 21 D HA -0.189 4.428 4.640 -0.038 0.000 0.212 21 D C 0.490 176.778 176.300 -0.020 0.000 0.968 21 D CA 1.771 55.753 54.000 -0.030 0.000 0.882 21 D CB 0.058 40.841 40.800 -0.029 0.000 0.918 21 D HN 0.022 8.374 8.370 -0.030 0.000 0.503 22 V N -2.227 117.682 119.914 -0.010 0.000 3.653 22 V HA 0.026 4.143 4.120 -0.006 0.000 0.281 22 V C -2.025 174.066 176.094 -0.004 0.000 1.132 22 V CA -1.207 61.091 62.300 -0.002 0.000 0.915 22 V CB 1.963 33.791 31.823 0.009 0.000 1.241 22 V HN -0.673 7.463 8.190 -0.006 0.051 0.441 23 S N -0.905 114.800 115.700 0.008 0.000 2.550 23 S HA 0.250 4.789 4.470 0.007 -0.065 0.274 23 S C -2.224 172.398 174.600 0.037 0.000 1.110 23 S CA -1.475 56.732 58.200 0.010 0.000 1.013 23 S CB 0.603 63.797 63.200 -0.010 0.000 1.152 23 S HN -0.333 7.985 8.310 0.013 0.000 0.450 24 P HA 0.152 4.618 4.420 0.076 0.000 0.274 24 P C -1.103 176.262 177.300 0.108 0.000 1.231 24 P CA -0.315 62.860 63.100 0.125 0.000 0.790 24 P CB 0.785 32.635 31.700 0.250 0.000 0.951 25 A N 0.822 123.706 122.820 0.108 0.000 2.482 25 A HA -0.122 4.271 4.320 0.047 -0.045 0.249 25 A C -0.820 176.824 177.584 0.100 0.000 1.114 25 A CA 0.658 52.745 52.037 0.085 0.000 0.797 25 A CB 1.046 20.093 19.000 0.078 0.000 1.067 25 A HN 0.071 8.272 8.150 0.086 0.000 0.514 26 E N -5.148 115.093 120.200 0.069 0.000 2.375 26 E HA 0.492 4.968 4.350 0.054 -0.093 0.280 26 E C -2.221 174.404 176.600 0.042 0.000 0.972 26 E CA -1.165 55.267 56.400 0.053 0.000 0.782 26 E CB 5.274 35.000 29.700 0.044 0.000 1.229 26 E HN 0.821 9.093 8.360 0.058 0.123 0.439 27 L N 4.109 125.346 121.223 0.024 0.000 2.265 27 L HA 0.593 5.066 4.340 0.017 -0.123 0.289 27 L C -1.288 175.603 176.870 0.035 0.000 1.033 27 L CA -1.213 53.629 54.840 0.003 0.000 0.814 27 L CB 2.119 44.136 42.059 -0.070 0.000 1.203 27 L HN 0.987 9.108 8.230 0.015 0.118 0.423 28 T N 9.226 123.816 114.554 0.060 0.000 2.909 28 T HA 0.582 5.173 4.350 0.147 -0.153 0.286 28 T C -1.370 173.441 174.700 0.185 0.000 1.002 28 T CA -0.198 61.970 62.100 0.114 0.000 1.074 28 T CB 1.185 70.098 68.868 0.076 0.000 0.984 28 T HN 1.133 9.303 8.240 0.047 0.098 0.495 29 W N 6.216 127.530 121.300 0.023 0.000 2.587 29 W HA 0.482 5.290 4.660 -0.032 -0.167 0.324 29 W C -2.715 173.851 176.519 0.078 0.000 1.008 29 W CA -1.560 55.799 57.345 0.023 0.000 1.265 29 W CB 2.894 32.374 29.460 0.033 0.000 1.328 29 W HN 1.332 9.600 8.180 0.321 0.105 0.432 30 R N 9.657 129.962 120.500 -0.324 0.000 2.338 30 R HA 0.577 4.842 4.340 -0.370 -0.147 0.317 30 R C -0.711 175.198 176.300 -0.651 0.000 0.968 30 R CA -1.599 54.258 56.100 -0.405 0.000 0.849 30 R CB 2.826 33.020 30.300 -0.175 0.000 1.128 30 R HN 1.103 9.180 8.270 -0.149 0.104 0.448 31 S N 3.314 118.602 115.700 -0.687 0.000 2.580 31 S HA -0.221 3.796 4.470 -0.754 0.000 0.266 31 S C 1.002 175.443 174.600 -0.263 0.000 1.354 31 S CA 0.686 58.549 58.200 -0.562 0.000 1.008 31 S CB 0.952 63.908 63.200 -0.407 0.000 0.898 31 S HN 0.461 8.424 8.310 -0.578 0.000 0.555 32 T N 3.650 118.115 114.554 -0.149 0.000 2.833 32 T HA -0.231 4.082 4.350 -0.061 0.000 0.269 32 T C 0.961 175.621 174.700 -0.066 0.000 1.054 32 T CA 3.670 65.729 62.100 -0.070 0.000 1.135 32 T CB -0.099 68.757 68.868 -0.019 0.000 0.869 32 T HN 0.387 8.549 8.240 -0.130 0.000 0.466 33 D N 0.337 120.691 120.400 -0.078 0.000 2.183 33 D HA -0.063 4.552 4.640 -0.042 0.000 0.203 33 D C 0.744 177.004 176.300 -0.067 0.000 0.969 33 D CA 1.399 55.363 54.000 -0.059 0.000 0.842 33 D CB 0.301 41.069 40.800 -0.053 0.000 0.957 33 D HN -0.496 7.793 8.370 -0.095 0.023 0.484 34 G N -1.809 106.931 108.800 -0.099 0.000 2.149 34 G HA2 -0.333 3.558 3.960 -0.116 0.000 0.235 34 G HA3 -0.333 3.586 3.960 -0.069 0.000 0.235 34 G C -0.271 174.583 174.900 -0.076 0.000 1.018 34 G CA 0.172 45.217 45.100 -0.091 0.000 0.728 34 G HN 0.132 8.213 8.290 -0.134 0.129 0.508 35 D N -2.141 118.209 120.400 -0.082 0.000 2.423 35 D HA 0.079 4.691 4.640 -0.046 0.000 0.208 35 D C 0.253 176.517 176.300 -0.061 0.000 1.068 35 D CA 0.545 54.511 54.000 -0.058 0.000 0.860 35 D CB 0.614 41.388 40.800 -0.043 0.000 0.992 35 D HN 0.141 8.424 8.370 -0.101 0.026 0.504 36 K N 0.560 120.901 120.400 -0.099 0.000 2.426 36 K HA 0.330 4.626 4.320 -0.040 0.000 0.254 36 K C -2.061 174.458 176.600 -0.135 0.000 0.936 36 K CA -0.535 55.701 56.287 -0.085 0.000 0.801 36 K CB 2.201 34.660 32.500 -0.068 0.000 1.139 36 K HN -0.433 7.735 8.250 -0.137 0.000 0.424 37 V N 4.590 124.477 119.914 -0.046 0.000 2.444 37 V HA 0.665 4.930 4.120 -0.096 -0.203 0.294 37 V C -0.893 175.277 176.094 0.126 0.000 1.022 37 V CA -1.138 61.154 62.300 -0.014 0.000 0.850 37 V CB 1.545 33.359 31.823 -0.015 0.000 0.992 37 V HN 0.346 8.529 8.190 -0.013 0.000 0.426 38 H N 8.556 127.736 119.070 0.182 0.000 2.472 38 H HA 0.329 5.026 4.556 0.235 0.000 0.338 38 H C -1.387 174.066 175.328 0.208 0.000 1.133 38 H CA -1.586 54.644 56.048 0.302 0.000 1.216 38 H CB 3.696 33.830 29.762 0.620 0.000 1.497 38 H HN 1.219 9.567 8.280 0.315 0.121 0.500 39 T N 6.460 121.156 114.554 0.236 0.000 2.824 39 T HA 0.526 5.168 4.350 0.203 -0.170 0.282 39 T C -1.464 173.366 174.700 0.217 0.000 0.993 39 T CA -0.693 61.523 62.100 0.193 0.000 0.967 39 T CB 1.726 70.630 68.868 0.060 0.000 0.960 39 T HN 0.207 8.351 8.240 -0.159 0.000 0.441 40 V N 6.189 126.171 119.914 0.114 0.000 2.715 40 V HA 0.223 4.330 4.120 -0.022 0.000 0.310 40 V C -1.396 174.685 176.094 -0.021 0.000 1.054 40 V CA -2.425 59.867 62.300 -0.013 0.000 0.928 40 V CB 2.892 34.640 31.823 -0.125 0.000 1.007 40 V HN 1.163 9.277 8.190 0.092 0.131 0.437 41 V N 4.805 124.692 119.914 -0.046 0.000 2.406 41 V HA -0.049 4.079 4.120 0.014 0.000 0.272 41 V C 0.222 176.292 176.094 -0.039 0.000 1.043 41 V CA -0.438 61.851 62.300 -0.018 0.000 0.915 41 V CB -0.404 31.410 31.823 -0.015 0.000 0.988 41 V HN 0.421 8.560 8.190 -0.084 0.000 0.466 42 L N 4.631 125.857 121.223 0.006 0.000 2.509 42 L HA 0.138 4.449 4.340 -0.048 0.000 0.222 42 L C 1.902 178.618 176.870 -0.257 0.000 1.123 42 L CA 1.146 55.976 54.840 -0.016 0.000 0.856 42 L CB -0.142 41.998 42.059 0.135 0.000 0.985 42 L HN -0.386 7.880 8.230 0.059 0.000 0.456 43 S N -1.215 114.341 115.700 -0.240 0.000 2.446 43 S HA -0.215 3.170 4.470 -1.808 0.000 0.225 43 S C 0.354 174.716 174.600 -0.397 0.000 1.016 43 S CA 2.171 60.013 58.200 -0.596 0.000 0.943 43 S CB -0.272 62.910 63.200 -0.030 0.000 0.786 43 S HN -0.059 8.181 8.310 -0.036 0.049 0.508 44 T N 0.555 114.986 114.554 -0.204 0.000 3.235 44 T HA -0.011 4.264 4.350 -0.125 0.000 0.251 44 T C -1.387 173.241 174.700 -0.120 0.000 1.060 44 T CA -1.211 60.812 62.100 -0.128 0.000 0.949 44 T CB -0.626 68.206 68.868 -0.061 0.000 1.020 44 T HN -0.086 8.034 8.240 -0.154 0.027 0.564 45 I N 2.624 123.089 120.570 -0.175 0.000 2.282 45 I HA 0.356 4.728 4.170 -0.065 -0.242 0.290 45 I C -0.238 175.810 176.117 -0.114 0.000 1.090 45 I CA -2.408 58.823 61.300 -0.114 0.000 1.231 45 I CB -1.970 35.973 38.000 -0.095 0.000 1.434 45 I HN -0.858 7.091 8.210 -0.275 0.096 0.487 46 D N 7.666 128.023 120.400 -0.071 0.000 2.182 46 D HA -0.332 4.266 4.640 -0.070 0.000 0.201 46 D C -0.559 175.719 176.300 -0.035 0.000 0.986 46 D CA 3.011 56.979 54.000 -0.054 0.000 0.847 46 D CB 0.892 41.674 40.800 -0.030 0.000 0.942 46 D HN 0.084 8.421 8.370 -0.054 0.000 0.467 47 K N -7.018 113.367 120.400 -0.024 0.000 2.617 47 K HA 0.236 4.550 4.320 -0.010 0.000 0.293 47 K C -2.714 173.888 176.600 0.003 0.000 1.034 47 K CA -0.883 55.398 56.287 -0.009 0.000 0.884 47 K CB 3.813 36.311 32.500 -0.003 0.000 1.541 47 K HN -0.917 7.295 8.250 -0.023 0.024 0.409 48 L N -2.571 118.657 121.223 0.009 0.000 2.372 48 L HA 0.533 4.893 4.340 0.034 0.000 0.274 48 L C -1.255 175.626 176.870 0.018 0.000 0.988 48 L CA -0.755 54.097 54.840 0.020 0.000 0.833 48 L CB 1.285 43.353 42.059 0.016 0.000 1.236 48 L HN 0.134 8.367 8.230 0.005 0.000 0.410 49 Q N 3.038 122.856 119.800 0.030 0.000 2.235 49 Q HA 0.308 4.656 4.340 0.012 0.000 0.256 49 Q C -1.428 174.590 176.000 0.031 0.000 0.951 49 Q CA -1.189 54.629 55.803 0.024 0.000 0.890 49 Q CB 3.357 32.109 28.738 0.023 0.000 1.279 49 Q HN 0.881 9.083 8.270 0.044 0.094 0.444 50 A N 1.381 124.209 122.820 0.013 0.000 2.556 50 A HA 0.625 5.095 4.320 0.033 -0.131 0.294 50 A C -0.430 177.157 177.584 0.005 0.000 1.091 50 A CA -1.403 50.639 52.037 0.008 0.000 0.704 50 A CB 3.259 22.241 19.000 -0.031 0.000 1.300 50 A HN 0.199 8.353 8.150 0.005 0.000 0.406 51 T N -0.226 114.334 114.554 0.010 0.000 2.918 51 T HA 0.229 4.585 4.350 0.011 0.000 0.302 51 T C -0.699 173.998 174.700 -0.005 0.000 1.045 51 T CA -1.133 60.972 62.100 0.009 0.000 1.114 51 T CB -0.535 68.346 68.868 0.021 0.000 0.965 51 T HN 0.186 8.436 8.240 0.017 0.000 0.540 52 P HA 0.124 4.537 4.420 -0.012 0.000 0.272 52 P C 0.207 177.502 177.300 -0.009 0.000 1.240 52 P CA -0.435 62.661 63.100 -0.008 0.000 0.791 52 P CB 0.633 32.331 31.700 -0.004 0.000 0.978 53 A N 0.155 122.968 122.820 -0.012 0.000 2.172 53 A HA -0.119 4.192 4.320 -0.015 0.000 0.216 53 A C 0.611 178.192 177.584 -0.006 0.000 1.154 53 A CA 1.967 53.996 52.037 -0.012 0.000 0.701 53 A CB -0.317 18.674 19.000 -0.014 0.000 0.789 53 A HN 0.340 8.482 8.150 -0.013 0.000 0.465 54 S N -3.732 111.966 115.700 -0.004 0.000 2.593 54 S HA -0.020 4.449 4.470 -0.001 0.000 0.217 54 S C -0.402 174.199 174.600 0.002 0.000 0.966 54 S CA 0.015 58.214 58.200 -0.001 0.000 0.914 54 S CB 0.213 63.412 63.200 -0.001 0.000 0.776 54 S HN -0.266 7.979 8.310 -0.005 0.062 0.523 55 S N 2.123 117.825 115.700 0.003 0.000 2.448 55 S HA 0.157 4.631 4.470 0.008 0.000 0.320 55 S C -0.176 174.431 174.600 0.012 0.000 1.071 55 S CA -0.362 57.843 58.200 0.008 0.000 1.113 55 S CB 0.711 63.917 63.200 0.010 0.000 0.972 55 S HN -0.597 7.532 8.310 0.001 0.182 0.465 56 E N 4.313 124.521 120.200 0.013 0.000 2.331 56 E HA -0.267 4.093 4.350 0.016 0.000 0.199 56 E C -0.050 176.566 176.600 0.027 0.000 1.008 56 E CA 1.966 58.376 56.400 0.018 0.000 0.843 56 E CB 0.141 29.851 29.700 0.016 0.000 0.761 56 E HN 0.453 8.820 8.360 0.011 0.000 0.507 57 K N -1.028 119.389 120.400 0.029 0.000 2.285 57 K HA -0.070 4.278 4.320 0.047 0.000 0.286 57 K C -1.168 175.465 176.600 0.054 0.000 1.072 57 K CA -0.843 55.469 56.287 0.041 0.000 0.913 57 K CB 0.190 32.710 32.500 0.034 0.000 1.067 57 K HN -0.388 7.818 8.250 0.022 0.058 0.479 58 M N 5.534 125.184 119.600 0.082 0.000 2.084 58 M HA 0.052 4.570 4.480 0.064 0.000 0.351 58 M C -0.872 175.541 176.300 0.188 0.000 1.240 58 M CA -0.241 55.125 55.300 0.109 0.000 1.083 58 M CB 0.841 33.517 32.600 0.128 0.000 1.593 58 M HN 0.482 8.823 8.290 0.086 0.000 0.463 59 M N 3.053 122.753 119.600 0.166 0.000 2.322 59 M HA 0.406 5.203 4.480 0.363 -0.099 0.285 59 M C -2.225 174.198 176.300 0.204 0.000 1.119 59 M CA -0.049 55.388 55.300 0.229 0.000 0.953 59 M CB 4.507 37.186 32.600 0.132 0.000 1.701 59 M HN 0.173 8.523 8.290 0.100 0.000 0.479 60 L N 2.003 123.423 121.223 0.329 0.000 2.319 60 L HA 0.485 5.002 4.340 0.133 -0.098 0.281 60 L C -1.473 175.561 176.870 0.272 0.000 1.005 60 L CA -0.887 54.101 54.840 0.247 0.000 0.828 60 L CB 2.680 44.890 42.059 0.252 0.000 1.227 60 L HN 0.312 8.754 8.230 0.502 0.089 0.415 61 R N 4.884 125.478 120.500 0.155 0.000 2.460 61 R HA 0.608 5.228 4.340 0.131 -0.200 0.303 61 R C -2.332 174.038 176.300 0.117 0.000 0.968 61 R CA -1.640 54.531 56.100 0.119 0.000 0.889 61 R CB 3.207 33.539 30.300 0.054 0.000 1.123 61 R HN 0.842 9.078 8.270 0.110 0.100 0.455 62 L N 5.744 127.045 121.223 0.131 0.000 2.333 62 L HA 0.315 4.701 4.340 0.077 0.000 0.280 62 L C -1.475 175.440 176.870 0.074 0.000 1.004 62 L CA -1.069 53.833 54.840 0.103 0.000 0.820 62 L CB 3.940 46.078 42.059 0.131 0.000 1.247 62 L HN 0.776 8.969 8.230 0.136 0.118 0.416 63 I N 3.983 124.578 120.570 0.041 0.000 2.379 63 I HA 0.065 4.257 4.170 0.037 0.000 0.290 63 I C -0.670 175.460 176.117 0.021 0.000 1.063 63 I CA -1.143 60.174 61.300 0.029 0.000 1.351 63 I CB -1.025 36.983 38.000 0.012 0.000 1.410 63 I HN 0.067 8.296 8.210 0.032 0.000 0.505 64 G N 6.097 114.921 108.800 0.040 0.000 3.574 64 G HA2 -0.008 4.164 3.960 0.005 0.000 0.262 64 G HA3 -0.008 4.089 3.960 0.063 -0.099 0.262 64 G C -1.159 173.748 174.900 0.011 0.000 1.231 64 G CA -0.817 44.301 45.100 0.030 0.000 1.608 64 G HN 0.549 8.786 8.290 0.056 0.086 0.628 65 K N -1.189 119.208 120.400 -0.004 0.000 1.497 65 K HA -0.422 3.891 4.320 -0.011 0.000 0.694 65 K C -0.778 175.823 176.600 0.002 0.000 1.790 65 K CA 1.077 57.359 56.287 -0.008 0.000 1.194 65 K CB 0.160 32.649 32.500 -0.018 0.000 2.108 65 K HN -0.582 7.572 8.250 -0.008 0.091 0.560 66 V N -1.003 118.911 119.914 0.000 0.000 2.784 66 V HA -0.029 4.095 4.120 0.006 0.000 0.231 66 V C 0.308 176.405 176.094 0.005 0.000 1.128 66 V CA 1.402 63.704 62.300 0.003 0.000 1.178 66 V CB 0.111 31.935 31.823 0.002 0.000 0.943 66 V HN 0.216 8.404 8.190 -0.003 0.000 0.500 67 D N 2.054 122.456 120.400 0.003 0.000 2.348 67 D HA -0.022 4.621 4.640 0.006 0.000 0.253 67 D C -0.425 175.878 176.300 0.005 0.000 1.161 67 D CA 1.203 55.205 54.000 0.004 0.000 0.876 67 D CB -0.126 40.676 40.800 0.003 0.000 1.160 67 D HN -0.192 8.179 8.370 0.001 0.000 0.459 68 E N 2.314 122.518 120.200 0.008 0.000 3.586 68 E HA 0.160 4.514 4.350 0.007 0.000 0.175 68 E C -0.192 176.415 176.600 0.011 0.000 0.980 68 E CA -0.316 56.090 56.400 0.010 0.000 1.391 68 E CB 0.929 30.637 29.700 0.014 0.000 1.101 68 E HN 0.188 8.553 8.360 0.009 0.000 0.440 69 S N 0.073 115.778 115.700 0.010 0.000 2.428 69 S HA -0.181 4.295 4.470 0.011 0.000 0.230 69 S C 1.009 175.616 174.600 0.010 0.000 1.014 69 S CA 2.057 60.263 58.200 0.010 0.000 0.957 69 S CB 0.154 63.359 63.200 0.008 0.000 0.784 69 S HN 0.047 8.362 8.310 0.008 0.000 0.499 70 K N -1.235 119.171 120.400 0.010 0.000 2.262 70 K HA -0.001 4.326 4.320 0.010 0.000 0.200 70 K C -0.383 176.224 176.600 0.012 0.000 1.049 70 K CA 0.345 56.638 56.287 0.010 0.000 0.979 70 K CB 0.469 32.975 32.500 0.010 0.000 0.773 70 K HN -0.325 7.901 8.250 0.009 0.029 0.474 71 K N 0.577 120.985 120.400 0.012 0.000 2.218 71 K HA 0.045 4.374 4.320 0.014 0.000 0.276 71 K C -0.065 176.545 176.600 0.016 0.000 1.022 71 K CA -0.850 55.445 56.287 0.014 0.000 0.946 71 K CB 0.304 32.811 32.500 0.011 0.000 1.000 71 K HN -0.468 7.699 8.250 0.011 0.090 0.468 72 R N 2.695 123.205 120.500 0.017 0.000 2.522 72 R HA -0.191 4.159 4.340 0.018 0.000 0.284 72 R C -0.114 176.201 176.300 0.024 0.000 1.032 72 R CA 0.478 56.590 56.100 0.019 0.000 1.049 72 R CB 0.191 30.502 30.300 0.018 0.000 0.956 72 R HN 0.139 8.419 8.270 0.017 0.000 0.422 73 K N 2.432 122.848 120.400 0.026 0.000 2.237 73 K HA -0.004 4.340 4.320 0.040 0.000 0.270 73 K C -0.180 176.445 176.600 0.041 0.000 1.015 73 K CA -0.166 56.142 56.287 0.035 0.000 0.949 73 K CB 0.384 32.903 32.500 0.031 0.000 0.976 73 K HN -0.177 8.086 8.250 0.023 0.000 0.472 74 D N 1.761 122.197 120.400 0.060 0.000 2.263 74 D HA -0.201 4.471 4.640 0.054 0.000 0.208 74 D C 0.085 176.419 176.300 0.056 0.000 0.971 74 D CA 1.183 55.225 54.000 0.070 0.000 0.867 74 D CB 0.315 41.192 40.800 0.128 0.000 0.929 74 D HN 0.605 9.017 8.370 0.070 0.000 0.492 75 N N -5.105 113.625 118.700 0.051 0.000 2.936 75 N HA -0.278 4.483 4.740 0.034 0.000 0.236 75 N C -1.534 174.004 175.510 0.046 0.000 0.930 75 N CA 1.588 54.662 53.050 0.040 0.000 0.966 75 N CB -0.796 37.708 38.487 0.029 0.000 1.090 75 N HN 0.246 8.620 8.380 0.052 0.038 0.592 76 E N 1.055 121.295 120.200 0.067 0.000 2.280 76 E HA -0.007 4.378 4.350 0.059 0.000 0.279 76 E C -0.016 176.620 176.600 0.060 0.000 1.325 76 E CA -0.437 56.008 56.400 0.075 0.000 1.486 76 E CB -1.796 27.979 29.700 0.125 0.000 1.466 76 E HN 0.178 8.496 8.360 0.081 0.091 0.473 77 G N 0.652 109.475 108.800 0.038 0.000 2.159 77 G HA2 -0.355 3.614 3.960 0.015 0.000 0.227 77 G HA3 -0.355 3.615 3.960 0.016 0.000 0.227 77 G C -1.266 173.647 174.900 0.021 0.000 0.986 77 G CA -0.220 44.893 45.100 0.022 0.000 0.651 77 G HN -0.239 8.016 8.290 0.035 0.056 0.523 78 N N 1.200 119.919 118.700 0.031 0.000 2.438 78 N HA 0.149 4.904 4.740 0.024 0.000 0.282 78 N C -0.598 174.925 175.510 0.021 0.000 1.037 78 N CA -0.513 52.554 53.050 0.029 0.000 0.942 78 N CB 0.720 39.232 38.487 0.041 0.000 1.136 78 N HN -0.197 8.161 8.380 0.038 0.044 0.481 79 E N 1.980 122.190 120.200 0.016 0.000 2.281 79 E HA 0.150 4.507 4.350 0.013 0.000 0.257 79 E C 0.055 176.662 176.600 0.012 0.000 0.971 79 E CA -1.233 55.175 56.400 0.012 0.000 0.839 79 E CB 1.097 30.802 29.700 0.008 0.000 1.238 79 E HN 0.101 8.470 8.360 0.015 0.000 0.412 80 V N 0.524 120.445 119.914 0.010 0.000 2.392 80 V HA -0.273 3.853 4.120 0.011 0.000 0.249 80 V C 0.175 176.274 176.094 0.008 0.000 1.059 80 V CA 1.564 63.870 62.300 0.009 0.000 1.051 80 V CB -0.081 31.746 31.823 0.008 0.000 0.658 80 V HN 0.062 8.258 8.190 0.009 0.000 0.455 81 V N 1.326 121.244 119.914 0.007 0.000 2.441 81 V HA -0.114 4.009 4.120 0.005 0.000 0.279 81 V C -1.771 174.327 176.094 0.007 0.000 0.990 81 V CA -1.057 61.246 62.300 0.006 0.000 1.116 81 V CB -0.423 31.402 31.823 0.004 0.000 0.977 81 V HN -0.531 7.646 8.190 0.007 0.016 0.470 82 P HA -0.045 4.381 4.420 0.010 0.000 0.258 82 P C -1.532 175.772 177.300 0.007 0.000 1.187 82 P CA 0.559 63.663 63.100 0.008 0.000 0.767 82 P CB 0.026 31.730 31.700 0.006 0.000 0.770 83 K N 3.135 123.540 120.400 0.009 0.000 2.546 83 K HA 0.402 4.725 4.320 0.005 0.000 0.264 83 K C -2.512 174.094 176.600 0.011 0.000 0.937 83 K CA -2.891 53.400 56.287 0.007 0.000 0.833 83 K CB 3.313 35.816 32.500 0.005 0.000 1.378 83 K HN -0.203 8.053 8.250 0.011 0.000 0.432 84 P HA 0.126 4.704 4.420 0.015 -0.149 0.276 84 P C -1.073 176.237 177.300 0.017 0.000 1.235 84 P CA -0.534 62.573 63.100 0.012 0.000 0.772 84 P CB 0.774 32.479 31.700 0.007 0.000 0.871 85 Q N 2.941 122.761 119.800 0.034 0.000 2.322 85 Q HA 0.268 4.621 4.340 0.022 0.000 0.265 85 Q C -1.406 174.640 176.000 0.076 0.000 0.985 85 Q CA -1.095 54.738 55.803 0.051 0.000 0.849 85 Q CB 1.808 30.599 28.738 0.089 0.000 1.274 85 Q HN 0.014 8.306 8.270 0.037 0.000 0.449 86 R N 3.822 124.346 120.500 0.039 0.000 2.562 86 R HA 0.621 5.173 4.340 0.096 -0.154 0.298 86 R C -0.605 175.694 176.300 -0.001 0.000 0.961 86 R CA -1.307 54.822 56.100 0.048 0.000 0.881 86 R CB 3.075 33.379 30.300 0.007 0.000 1.159 86 R HN 0.374 8.640 8.270 -0.007 0.000 0.450 87 H N 3.874 122.900 119.070 -0.073 0.000 2.638 87 H HA 0.263 4.735 4.556 -0.139 0.000 0.303 87 H C -1.607 173.543 175.328 -0.296 0.000 1.034 87 H CA -1.126 54.802 56.048 -0.200 0.000 1.225 87 H CB 1.882 31.474 29.762 -0.283 0.000 1.394 87 H HN 0.468 8.858 8.280 0.183 0.000 0.477 88 M N 5.849 125.298 119.600 -0.253 0.000 2.113 88 M HA 0.054 4.501 4.480 -0.054 0.000 0.352 88 M C -2.139 173.973 176.300 -0.313 0.000 1.170 88 M CA -0.288 54.903 55.300 -0.182 0.000 1.053 88 M CB 1.105 33.638 32.600 -0.112 0.000 1.601 88 M HN 0.546 8.680 8.290 -0.260 0.000 0.459 89 F N 5.782 125.765 119.950 0.054 0.000 2.507 89 F HA 0.524 5.135 4.527 -0.031 -0.103 0.327 89 F C -0.279 175.525 175.800 0.007 0.000 1.068 89 F CA -1.968 56.020 58.000 -0.021 0.000 0.965 89 F CB 3.507 42.442 39.000 -0.107 0.000 1.192 89 F HN 0.640 8.943 8.300 0.205 0.120 0.476 90 S N 0.735 116.505 115.700 0.117 0.000 2.530 90 S HA 0.385 5.078 4.470 0.177 -0.117 0.322 90 S C -1.054 173.549 174.600 0.004 0.000 1.085 90 S CA -0.673 57.583 58.200 0.094 0.000 1.096 90 S CB 0.793 64.017 63.200 0.041 0.000 0.988 90 S HN 0.921 9.154 8.310 0.071 0.119 0.466 91 F N 4.225 124.213 119.950 0.064 0.000 2.404 91 F HA 0.221 4.781 4.527 0.056 0.000 0.339 91 F C -0.313 175.514 175.800 0.045 0.000 1.105 91 F CA 0.306 58.335 58.000 0.049 0.000 1.087 91 F CB 2.580 41.598 39.000 0.029 0.000 1.143 91 F HN 0.631 9.054 8.300 0.414 0.126 0.491 92 N N 0.687 119.496 118.700 0.182 0.000 2.268 92 N HA -0.041 4.768 4.740 0.116 0.000 0.204 92 N C -1.665 173.926 175.510 0.135 0.000 1.124 92 N CA 0.386 53.513 53.050 0.129 0.000 0.838 92 N CB 0.988 39.526 38.487 0.085 0.000 0.994 92 N HN 0.444 8.905 8.380 0.135 0.000 0.489 93 N N -2.632 116.184 118.700 0.194 0.000 2.503 93 N HA 0.121 4.918 4.740 0.095 0.000 0.287 93 N C -0.954 174.619 175.510 0.104 0.000 1.096 93 N CA 0.030 53.161 53.050 0.136 0.000 0.936 93 N CB 2.293 40.859 38.487 0.131 0.000 1.570 93 N HN -0.550 7.925 8.380 0.301 0.086 0.504 94 R N 6.105 126.632 120.500 0.045 0.000 2.073 94 R HA -0.302 4.021 4.340 -0.029 0.000 0.234 94 R C 0.698 176.972 176.300 -0.043 0.000 1.134 94 R CA 3.985 60.079 56.100 -0.010 0.000 0.952 94 R CB -0.185 30.111 30.300 -0.006 0.000 0.850 94 R HN 0.621 8.919 8.270 0.047 0.000 0.433 95 T N -0.099 114.448 114.554 -0.012 0.000 2.867 95 T HA -0.287 4.040 4.350 -0.038 0.000 0.268 95 T C 1.655 176.341 174.700 -0.024 0.000 1.057 95 T CA 3.599 65.687 62.100 -0.020 0.000 1.136 95 T CB -0.457 68.412 68.868 0.001 0.000 0.874 95 T HN 0.019 8.265 8.240 0.009 0.000 0.466 96 V N 1.595 121.524 119.914 0.025 0.000 2.453 96 V HA -0.358 3.802 4.120 0.067 0.000 0.247 96 V C 1.717 177.784 176.094 -0.045 0.000 1.048 96 V CA 4.393 66.745 62.300 0.087 0.000 1.049 96 V CB -0.626 31.336 31.823 0.231 0.000 0.672 96 V HN -0.229 7.884 8.190 0.050 0.107 0.457 97 M N -2.125 117.281 119.600 -0.323 0.000 2.254 97 M HA -0.312 2.800 4.480 -2.280 0.000 0.265 97 M C 1.619 177.569 176.300 -0.584 0.000 1.066 97 M CA 4.129 58.751 55.300 -1.131 0.000 1.123 97 M CB -0.465 31.499 32.600 -1.061 0.000 1.388 97 M HN 0.283 8.407 8.290 -0.139 0.084 0.425 98 D N 0.422 120.644 120.400 -0.297 0.000 2.224 98 D HA -0.144 4.374 4.640 -0.204 0.000 0.205 98 D C 2.610 178.819 176.300 -0.153 0.000 0.965 98 D CA 3.092 56.978 54.000 -0.191 0.000 0.852 98 D CB -0.887 39.841 40.800 -0.120 0.000 0.947 98 D HN 0.216 8.347 8.370 -0.232 0.100 0.494 99 N N -0.582 118.040 118.700 -0.130 0.000 2.270 99 N HA -0.152 4.535 4.740 -0.088 0.000 0.181 99 N C 1.041 176.484 175.510 -0.111 0.000 1.016 99 N CA 2.606 55.600 53.050 -0.093 0.000 0.870 99 N CB -0.073 38.387 38.487 -0.045 0.000 0.979 99 N HN -0.419 7.763 8.380 -0.132 0.119 0.431 100 I N -0.965 119.530 120.570 -0.125 0.000 2.494 100 I HA -0.126 3.997 4.170 -0.079 0.000 0.250 100 I C 2.017 178.059 176.117 -0.124 0.000 1.112 100 I CA 1.018 62.262 61.300 -0.093 0.000 1.438 100 I CB -0.328 37.685 38.000 0.023 0.000 1.111 100 I HN -0.639 7.356 8.210 -0.173 0.111 0.431 101 K N 1.129 121.416 120.400 -0.189 0.000 2.020 101 K HA -0.372 3.880 4.320 -0.114 0.000 0.212 101 K C 2.659 179.200 176.600 -0.098 0.000 1.050 101 K CA 3.995 60.194 56.287 -0.145 0.000 0.929 101 K CB -0.155 32.238 32.500 -0.179 0.000 0.714 101 K HN 0.088 8.060 8.250 -0.278 0.111 0.443 102 M N -3.998 115.540 119.600 -0.104 0.000 2.229 102 M HA -0.139 4.526 4.480 -0.065 -0.225 0.264 102 M C 2.473 178.722 176.300 -0.086 0.000 1.063 102 M CA 3.495 58.746 55.300 -0.082 0.000 1.114 102 M CB 0.138 32.691 32.600 -0.080 0.000 1.387 102 M HN -0.594 7.623 8.290 -0.123 0.000 0.420 103 T N 2.523 117.005 114.554 -0.121 0.000 2.857 103 T HA -0.198 4.051 4.350 -0.168 0.000 0.266 103 T C 2.075 176.722 174.700 -0.089 0.000 1.048 103 T CA 4.351 66.352 62.100 -0.165 0.000 1.139 103 T CB 0.036 68.729 68.868 -0.291 0.000 0.874 103 T HN -0.590 7.467 8.240 -0.127 0.106 0.455 104 L N 0.331 121.519 121.223 -0.059 0.000 2.141 104 L HA -0.357 3.987 4.340 0.008 0.000 0.209 104 L C 1.894 178.768 176.870 0.008 0.000 1.094 104 L CA 3.050 57.882 54.840 -0.013 0.000 0.763 104 L CB -0.409 41.642 42.059 -0.014 0.000 0.908 104 L HN 0.625 8.618 8.230 -0.075 0.192 0.437 105 Q N -1.839 117.954 119.800 -0.011 0.000 2.167 105 Q HA -0.381 3.966 4.340 0.012 0.000 0.202 105 Q C 2.626 178.637 176.000 0.017 0.000 0.970 105 Q CA 3.277 59.081 55.803 0.002 0.000 0.855 105 Q CB -0.355 28.375 28.738 -0.014 0.000 0.911 105 Q HN -0.249 7.894 8.270 -0.033 0.107 0.438 106 Q N -0.703 119.101 119.800 0.006 0.000 2.079 106 Q HA -0.272 4.076 4.340 0.014 0.000 0.200 106 Q C 2.649 178.676 176.000 0.045 0.000 0.974 106 Q CA 3.013 58.826 55.803 0.016 0.000 0.840 106 Q CB -0.059 28.679 28.738 0.000 0.000 0.898 106 Q HN -0.708 7.435 8.270 -0.015 0.119 0.430 107 I N -0.261 120.350 120.570 0.068 0.000 2.208 107 I HA -0.527 3.683 4.170 0.067 0.000 0.245 107 I C 1.850 178.098 176.117 0.218 0.000 1.097 107 I CA 3.746 65.118 61.300 0.120 0.000 1.363 107 I CB -0.380 37.718 38.000 0.164 0.000 1.051 107 I HN -0.774 7.467 8.210 0.051 0.000 0.413 108 I N -0.451 120.231 120.570 0.186 0.000 2.118 108 I HA -0.554 3.777 4.170 0.267 0.000 0.241 108 I C 2.338 178.557 176.117 0.169 0.000 1.070 108 I CA 1.784 63.198 61.300 0.190 0.000 1.327 108 I CB -1.881 36.168 38.000 0.081 0.000 1.034 108 I HN -0.657 7.620 8.210 0.121 0.005 0.405 109 S N -0.943 114.813 115.700 0.094 0.000 2.400 109 S HA -0.444 4.062 4.470 0.059 0.000 0.232 109 S C 2.043 176.674 174.600 0.051 0.000 1.025 109 S CA 3.393 61.630 58.200 0.061 0.000 0.993 109 S CB -0.242 62.978 63.200 0.033 0.000 0.808 109 S HN -0.434 7.922 8.310 0.077 0.000 0.478 110 R N -0.254 120.268 120.500 0.037 0.000 2.115 110 R HA -0.188 4.287 4.340 -0.037 -0.157 0.226 110 R C 2.275 178.528 176.300 -0.079 0.000 1.100 110 R CA 2.688 58.759 56.100 -0.048 0.000 0.980 110 R CB -0.148 30.081 30.300 -0.118 0.000 0.875 110 R HN -0.791 7.369 8.270 0.060 0.146 0.445 111 Y N -0.875 119.429 120.300 0.007 0.000 2.373 111 Y HA -0.311 4.243 4.550 0.006 0.000 0.293 111 Y C 1.878 177.781 175.900 0.005 0.000 1.129 111 Y CA 3.181 61.285 58.100 0.006 0.000 1.226 111 Y CB -0.268 38.196 38.460 0.006 0.000 1.000 111 Y HN -0.474 7.801 8.280 0.213 0.133 0.549 112 K N -1.910 118.577 120.400 0.145 0.000 2.155 112 K HA -0.255 4.119 4.320 0.089 0.000 0.203 112 K C 2.696 179.326 176.600 0.050 0.000 1.052 112 K CA 1.881 58.219 56.287 0.084 0.000 0.948 112 K CB -0.979 31.558 32.500 0.062 0.000 0.728 112 K HN -0.750 7.459 8.250 0.146 0.128 0.448 113 D N -0.290 120.127 120.400 0.030 0.000 2.149 113 D HA -0.208 4.439 4.640 0.011 0.000 0.198 113 D C 1.574 177.879 176.300 0.008 0.000 0.990 113 D CA 2.612 56.617 54.000 0.009 0.000 0.839 113 D CB -0.712 40.082 40.800 -0.010 0.000 0.948 113 D HN -0.558 7.719 8.370 0.029 0.111 0.460 114 A N -2.430 120.397 122.820 0.011 0.000 1.972 114 A HA -0.185 4.135 4.320 0.000 0.000 0.219 114 A C 0.113 177.713 177.584 0.027 0.000 1.169 114 A CA 1.540 53.586 52.037 0.015 0.000 0.635 114 A CB 0.344 19.359 19.000 0.025 0.000 0.810 114 A HN -0.429 7.716 8.150 0.013 0.013 0.446 115 D N 0.000 120.423 120.400 0.038 0.000 6.856 115 D HA 0.000 4.655 4.640 0.024 0.000 0.175 115 D CA 0.000 54.020 54.000 0.033 0.000 0.868 115 D CB 0.000 40.821 40.800 0.035 0.000 0.688 115 D HN 0.000 8.272 8.370 0.048 0.127 0.683