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 2oba_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXELFKEFT FESAHRLPHV PEGHKCGRLH GHSFRVAIHI EGEVDPHTGW DATA SEQUENCE IRDFAEIKAI FKPIYEQLDH NYLNDIPGLE NPTSENLCRW IWQQLKPLLP DATA SEQUENCE ELSKVRVHET CTSGCEYRGD 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 -1 S C 0.000 174.648 174.600 0.080 0.000 1.055 -1 S CA 0.000 58.234 58.200 0.056 0.000 1.107 -1 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 L N 4.425 125.663 121.223 0.026 0.000 2.334 3 L HA 0.696 5.036 4.340 0.001 0.000 0.272 3 L C -0.285 176.617 176.870 0.052 0.000 1.020 3 L CA -0.573 54.263 54.840 -0.007 0.000 0.812 3 L CB 0.877 42.845 42.059 -0.152 0.000 1.264 3 L HN 0.517 8.747 8.230 0.000 0.000 0.439 4 F N -0.284 119.607 119.950 -0.097 0.000 2.629 4 F HA 0.870 5.398 4.527 0.001 0.000 0.316 4 F C -0.774 174.971 175.800 -0.092 0.000 1.081 4 F CA -1.209 56.619 58.000 -0.288 0.000 0.954 4 F CB 1.922 40.320 39.000 -1.003 0.000 1.337 4 F HN 0.358 8.658 8.300 0.000 0.000 0.474 5 K N 1.085 121.546 120.400 0.103 0.000 2.468 5 K HA 0.402 4.723 4.320 0.001 0.000 0.252 5 K C -1.885 174.599 176.600 -0.193 0.000 0.932 5 K CA -0.391 55.795 56.287 -0.169 0.000 0.794 5 K CB 2.228 34.614 32.500 -0.189 0.000 1.241 5 K HN 0.883 9.133 8.250 0.000 0.000 0.428 6 E N 3.875 123.856 120.200 -0.364 0.000 2.195 6 E HA 0.491 4.841 4.350 0.001 0.000 0.271 6 E C -1.319 174.928 176.600 -0.588 0.000 0.923 6 E CA -0.732 55.530 56.400 -0.230 0.000 0.790 6 E CB 0.761 30.475 29.700 0.023 0.000 1.155 6 E HN 0.464 8.824 8.360 0.000 0.000 0.402 7 F N 0.632 120.714 119.950 0.219 0.000 2.588 7 F HA 0.401 4.929 4.527 0.001 0.000 0.314 7 F C -0.114 175.909 175.800 0.371 0.000 1.069 7 F CA -0.943 57.216 58.000 0.265 0.000 0.931 7 F CB 2.434 41.653 39.000 0.364 0.000 1.260 7 F HN 0.161 8.461 8.300 0.000 0.000 0.465 8 T N 3.021 117.909 114.554 0.556 0.000 2.791 8 T HA 0.516 4.866 4.350 0.001 0.000 0.288 8 T C -1.013 174.056 174.700 0.614 0.000 0.999 8 T CA -0.473 61.885 62.100 0.429 0.000 0.952 8 T CB 0.140 69.152 68.868 0.241 0.000 0.938 8 T HN 0.386 8.626 8.240 0.000 0.000 0.444 9 F N 0.704 120.912 119.950 0.430 0.000 2.436 9 F HA 0.700 5.228 4.527 0.001 0.000 0.340 9 F C 0.120 176.050 175.800 0.216 0.000 1.113 9 F CA -1.275 56.850 58.000 0.209 0.000 1.022 9 F CB 0.954 39.918 39.000 -0.061 0.000 1.128 9 F HN 0.171 8.471 8.300 0.000 0.000 0.466 10 E N 3.365 123.692 120.200 0.211 0.000 2.014 10 E HA 0.368 4.719 4.350 0.001 0.000 0.275 10 E C -0.892 175.732 176.600 0.039 0.000 0.997 10 E CA -0.270 56.157 56.400 0.046 0.000 0.804 10 E CB 1.415 31.026 29.700 -0.149 0.000 1.090 10 E HN 0.705 9.065 8.360 0.000 0.000 0.401 11 S N 0.822 116.648 115.700 0.209 0.000 2.599 11 S HA 0.745 5.215 4.470 0.001 0.000 0.287 11 S C -0.485 174.235 174.600 0.200 0.000 1.105 11 S CA -0.816 57.516 58.200 0.221 0.000 0.899 11 S CB 2.051 65.441 63.200 0.316 0.000 1.100 11 S HN 0.541 8.851 8.310 0.000 0.000 0.482 12 A N 1.601 124.522 122.820 0.168 0.000 2.303 12 A HA 0.816 5.137 4.320 0.001 0.000 0.317 12 A C -0.359 177.421 177.584 0.326 0.000 1.149 12 A CA -0.421 51.731 52.037 0.192 0.000 0.822 12 A CB 0.160 19.259 19.000 0.165 0.000 1.131 12 A HN 1.093 9.243 8.150 0.000 0.000 0.493 13 H N -0.390 118.698 119.070 0.030 0.000 2.981 13 H HA 0.826 5.383 4.556 0.002 0.000 0.327 13 H C -0.863 174.399 175.328 -0.109 0.000 1.342 13 H CA -1.174 54.874 56.048 0.000 0.000 1.123 13 H CB 1.322 31.087 29.762 0.006 0.000 1.851 13 H HN 0.804 9.084 8.280 0.000 0.000 0.531 14 R N 1.800 122.177 120.500 -0.205 0.000 2.668 14 R HA 0.460 4.801 4.340 0.001 0.000 0.272 14 R C -1.762 174.387 176.300 -0.252 0.000 1.019 14 R CA -1.112 54.877 56.100 -0.185 0.000 0.894 14 R CB 1.856 32.183 30.300 0.044 0.000 1.228 14 R HN 0.480 8.750 8.270 0.000 0.000 0.460 15 L N 3.000 124.122 121.223 -0.169 0.000 2.257 15 L HA 0.369 4.710 4.340 0.001 0.000 0.290 15 L C -1.501 175.287 176.870 -0.136 0.000 1.044 15 L CA -1.998 52.744 54.840 -0.165 0.000 0.810 15 L CB 1.681 43.671 42.059 -0.115 0.000 1.193 15 L HN 0.561 8.791 8.230 0.000 0.000 0.425 16 P HA -0.073 4.347 4.420 0.000 0.000 0.231 16 P C 0.688 177.921 177.300 -0.112 0.000 1.168 16 P CA 1.141 64.104 63.100 -0.228 0.000 0.779 16 P CB 0.217 31.669 31.700 -0.413 0.000 0.844 17 H N -0.616 118.421 119.070 -0.055 0.000 2.486 17 H HA 0.203 4.760 4.556 0.001 0.000 0.284 17 H C 0.548 175.826 175.328 -0.083 0.000 1.103 17 H CA -0.789 55.226 56.048 -0.056 0.000 1.089 17 H CB 0.561 30.292 29.762 -0.051 0.000 1.603 17 H HN -0.039 8.241 8.280 0.000 0.000 0.557 18 V N -0.453 119.451 119.914 -0.018 0.000 2.785 18 V HA 0.349 4.470 4.120 0.001 0.000 0.300 18 V C -1.929 174.144 176.094 -0.034 0.000 1.062 18 V CA -2.224 59.996 62.300 -0.133 0.000 1.029 18 V CB 1.080 32.682 31.823 -0.368 0.000 1.024 18 V HN 0.013 8.203 8.190 0.000 0.000 0.477 19 P HA 0.019 4.439 4.420 0.000 0.000 0.269 19 P C 0.904 178.245 177.300 0.068 0.000 1.211 19 P CA 0.147 63.271 63.100 0.041 0.000 0.781 19 P CB 0.494 32.230 31.700 0.060 0.000 0.877 20 E N 1.218 121.450 120.200 0.053 0.000 2.097 20 E HA -0.188 4.163 4.350 0.001 0.000 0.196 20 E C 1.518 178.154 176.600 0.058 0.000 1.000 20 E CA 1.922 58.351 56.400 0.049 0.000 0.804 20 E CB -1.000 28.720 29.700 0.033 0.000 0.740 20 E HN 0.631 8.991 8.360 0.000 0.000 0.454 21 G N 0.424 109.262 108.800 0.063 0.000 2.985 21 G HA2 -0.109 3.851 3.960 0.001 0.000 0.209 21 G HA3 -0.109 3.851 3.960 0.001 0.000 0.209 21 G C 0.365 175.305 174.900 0.067 0.000 1.165 21 G CA -0.300 44.831 45.100 0.051 0.000 0.776 21 G HN 0.287 8.577 8.290 0.000 0.000 0.541 22 H N 1.531 120.602 119.070 0.002 0.000 2.767 22 H HA 0.080 4.637 4.556 0.001 0.000 0.316 22 H C 1.717 177.037 175.328 -0.014 0.000 1.059 22 H CA 0.174 56.220 56.048 -0.002 0.000 1.461 22 H CB 1.204 30.970 29.762 0.008 0.000 1.475 22 H HN 0.339 8.619 8.280 0.000 0.000 0.531 23 K N 2.758 123.106 120.400 -0.087 0.000 2.228 23 K HA -0.150 4.171 4.320 0.001 0.000 0.205 23 K C 1.538 178.133 176.600 -0.008 0.000 1.045 23 K CA 1.967 58.209 56.287 -0.075 0.000 0.931 23 K CB -0.388 32.004 32.500 -0.179 0.000 0.727 23 K HN 0.332 8.582 8.250 0.000 0.000 0.458 24 C N 0.878 120.322 119.300 0.240 0.000 2.481 24 C HA 0.113 4.574 4.460 0.001 0.000 0.275 24 C C 2.596 177.709 174.990 0.204 0.000 1.419 24 C CA 0.434 59.581 59.018 0.216 0.000 1.773 24 C CB -1.094 26.819 27.740 0.287 0.000 1.862 24 C HN 0.777 9.007 8.230 0.000 0.000 0.530 25 G N 0.218 109.110 108.800 0.154 0.000 2.744 25 G HA2 0.010 3.971 3.960 0.001 0.000 0.211 25 G HA3 0.010 3.971 3.960 0.001 0.000 0.211 25 G C 0.781 175.739 174.900 0.097 0.000 1.143 25 G CA -0.140 45.014 45.100 0.091 0.000 0.788 25 G HN 0.529 8.819 8.290 0.000 0.000 0.534 26 R N -0.344 120.230 120.500 0.124 0.000 2.459 26 R HA 0.309 4.649 4.340 0.001 0.000 0.281 26 R C -0.648 175.784 176.300 0.220 0.000 1.050 26 R CA -0.971 55.202 56.100 0.121 0.000 1.055 26 R CB 1.314 31.657 30.300 0.072 0.000 1.045 26 R HN 0.104 8.374 8.270 0.000 0.000 0.495 27 L N 5.126 126.427 121.223 0.130 0.000 2.562 27 L HA 0.002 4.343 4.340 0.001 0.000 0.271 27 L C 0.128 177.094 176.870 0.161 0.000 1.167 27 L CA 0.999 55.898 54.840 0.100 0.000 0.917 27 L CB -0.490 41.564 42.059 -0.008 0.000 1.187 27 L HN 0.696 8.926 8.230 0.000 0.000 0.482 28 H N 2.915 122.017 119.070 0.053 0.000 3.393 28 H HA 0.917 5.473 4.556 0.001 0.000 0.302 28 H C -0.600 174.733 175.328 0.007 0.000 1.650 28 H CA -0.582 55.463 56.048 -0.004 0.000 1.208 28 H CB 1.317 31.052 29.762 -0.044 0.000 1.770 28 H HN 0.585 8.865 8.280 0.000 0.000 0.662 29 G N -0.965 107.715 108.800 -0.200 0.000 2.600 29 G HA2 0.496 4.457 3.960 0.001 0.000 0.293 29 G HA3 0.496 4.457 3.960 0.001 0.000 0.293 29 G C -2.012 172.501 174.900 -0.645 0.000 1.408 29 G CA -0.704 44.227 45.100 -0.282 0.000 0.782 29 G HN 0.820 9.110 8.290 0.000 0.000 0.482 30 H N -0.878 118.064 119.070 -0.214 0.000 3.037 30 H HA 0.428 4.985 4.556 0.001 0.000 0.355 30 H C -0.953 174.138 175.328 -0.395 0.000 1.263 30 H CA -0.631 55.123 56.048 -0.490 0.000 1.129 30 H CB 1.898 30.965 29.762 -1.160 0.000 1.861 30 H HN 0.408 8.688 8.280 0.000 0.000 0.546 31 S N 2.054 117.648 115.700 -0.176 0.000 2.681 31 S HA 0.218 4.689 4.470 0.001 0.000 0.313 31 S C -0.152 174.306 174.600 -0.237 0.000 1.137 31 S CA -0.466 57.662 58.200 -0.120 0.000 1.045 31 S CB -1.029 62.135 63.200 -0.059 0.000 1.208 31 S HN 0.200 8.510 8.310 0.000 0.000 0.523 32 F N 2.545 122.261 119.950 -0.389 0.000 2.456 32 F HA 0.336 4.863 4.527 0.001 0.000 0.358 32 F C 1.176 176.695 175.800 -0.468 0.000 1.095 32 F CA -0.433 57.202 58.000 -0.608 0.000 1.216 32 F CB 0.658 38.814 39.000 -1.407 0.000 1.125 32 F HN 0.232 8.532 8.300 0.000 0.000 0.549 33 R N 1.913 122.433 120.500 0.033 0.000 2.338 33 R HA 0.610 4.951 4.340 0.001 0.000 0.317 33 R C -1.334 175.196 176.300 0.384 0.000 0.968 33 R CA -0.804 55.410 56.100 0.189 0.000 0.849 33 R CB 2.063 32.430 30.300 0.111 0.000 1.128 33 R HN 0.496 8.766 8.270 0.000 0.000 0.448 34 V N 2.581 122.798 119.914 0.504 0.000 2.448 34 V HA 0.781 4.902 4.120 0.001 0.000 0.295 34 V C -0.881 175.490 176.094 0.461 0.000 1.025 34 V CA -0.486 62.140 62.300 0.543 0.000 0.859 34 V CB 1.595 33.846 31.823 0.713 0.000 0.988 34 V HN 0.887 9.077 8.190 0.000 0.000 0.431 35 A N 7.107 130.144 122.820 0.361 0.000 2.304 35 A HA 0.844 5.165 4.320 0.001 0.000 0.323 35 A C -0.711 177.071 177.584 0.330 0.000 1.195 35 A CA -0.559 51.654 52.037 0.293 0.000 0.826 35 A CB 0.811 19.923 19.000 0.187 0.000 1.184 35 A HN 0.856 9.006 8.150 0.000 0.000 0.496 36 I N 3.387 124.113 120.570 0.261 0.000 2.354 36 I HA 0.262 4.433 4.170 0.001 0.000 0.286 36 I C -0.270 175.982 176.117 0.225 0.000 1.007 36 I CA -0.021 61.391 61.300 0.186 0.000 1.167 36 I CB 0.974 38.946 38.000 -0.048 0.000 1.320 36 I HN 0.670 8.880 8.210 0.000 0.000 0.458 37 H N 7.118 126.270 119.070 0.138 0.000 2.463 37 H HA 0.618 5.175 4.556 0.002 0.000 0.332 37 H C -0.486 174.886 175.328 0.073 0.000 1.127 37 H CA -0.747 55.400 56.048 0.164 0.000 1.238 37 H CB 2.296 32.155 29.762 0.162 0.000 1.478 37 H HN 0.491 8.771 8.280 0.000 0.000 0.499 38 I N -0.942 119.710 120.570 0.135 0.000 2.846 38 I HA 0.575 4.746 4.170 0.001 0.000 0.307 38 I C -0.735 175.394 176.117 0.020 0.000 1.053 38 I CA -0.912 60.409 61.300 0.036 0.000 1.050 38 I CB 2.772 40.743 38.000 -0.049 0.000 1.239 38 I HN 0.454 8.664 8.210 0.000 0.000 0.439 39 E N 1.814 122.007 120.200 -0.012 0.000 2.288 39 E HA 0.801 5.152 4.350 0.001 0.000 0.268 39 E C -0.616 175.908 176.600 -0.127 0.000 0.885 39 E CA -0.977 55.374 56.400 -0.081 0.000 0.767 39 E CB 2.475 32.207 29.700 0.053 0.000 1.220 39 E HN 1.063 9.423 8.360 0.000 0.000 0.427 40 G N 1.443 110.055 108.800 -0.313 0.000 2.320 40 G HA2 0.115 4.076 3.960 0.001 0.000 0.296 40 G HA3 0.115 4.076 3.960 0.001 0.000 0.296 40 G C -1.491 173.311 174.900 -0.163 0.000 1.306 40 G CA -0.880 44.130 45.100 -0.150 0.000 0.836 40 G HN 0.415 8.705 8.290 0.000 0.000 0.517 41 E N -0.428 119.763 120.200 -0.014 0.000 2.227 41 E HA 0.463 4.814 4.350 0.001 0.000 0.282 41 E C -0.057 176.546 176.600 0.005 0.000 1.015 41 E CA -0.572 55.839 56.400 0.018 0.000 0.823 41 E CB 2.259 31.995 29.700 0.060 0.000 1.081 41 E HN 0.285 8.645 8.360 0.000 0.000 0.396 42 V N 3.949 123.867 119.914 0.006 0.000 2.529 42 V HA -0.073 4.047 4.120 0.001 0.000 0.292 42 V C 0.436 176.547 176.094 0.028 0.000 1.028 42 V CA 0.046 62.358 62.300 0.020 0.000 1.074 42 V CB 0.675 32.504 31.823 0.010 0.000 0.958 42 V HN 0.685 8.875 8.190 0.000 0.000 0.481 43 D N 7.378 127.805 120.400 0.045 0.000 2.401 43 D HA 0.095 4.736 4.640 0.001 0.000 0.254 43 D C -1.468 174.834 176.300 0.003 0.000 1.192 43 D CA -1.596 52.426 54.000 0.038 0.000 0.885 43 D CB 1.916 42.756 40.800 0.067 0.000 1.147 43 D HN 0.253 8.623 8.370 0.000 0.000 0.478 44 P HA -0.148 4.272 4.420 0.000 0.000 0.218 44 P C 0.831 178.123 177.300 -0.013 0.000 1.146 44 P CA 1.243 64.342 63.100 -0.002 0.000 0.813 44 P CB 0.188 31.898 31.700 0.017 0.000 0.778 45 H N -0.893 118.128 119.070 -0.081 0.000 2.370 45 H HA -0.028 4.528 4.556 0.002 0.000 0.304 45 H C 1.750 176.959 175.328 -0.199 0.000 1.055 45 H CA 2.154 58.135 56.048 -0.112 0.000 1.373 45 H CB -0.493 29.218 29.762 -0.086 0.000 1.423 45 H HN 0.009 8.289 8.280 0.000 0.000 0.533 46 T N -3.001 111.395 114.554 -0.263 0.000 3.055 46 T HA 0.108 4.459 4.350 0.001 0.000 0.265 46 T C 1.841 176.090 174.700 -0.750 0.000 1.111 46 T CA 0.719 62.452 62.100 -0.613 0.000 1.118 46 T CB -0.524 67.980 68.868 -0.608 0.000 0.909 46 T HN 0.603 8.843 8.240 0.000 0.000 0.501 47 G N 1.195 109.762 108.800 -0.387 0.000 2.166 47 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 47 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 47 G C -0.183 174.657 174.900 -0.099 0.000 0.986 47 G CA 0.536 45.490 45.100 -0.242 0.000 0.683 47 G HN 0.952 9.242 8.290 0.000 0.000 0.527 48 W N -1.953 119.293 121.300 -0.090 0.000 2.992 48 W HA 0.837 5.496 4.660 -0.000 0.000 0.342 48 W C 0.481 176.925 176.519 -0.126 0.000 1.176 48 W CA -1.991 55.277 57.345 -0.128 0.000 1.118 48 W CB 0.014 29.369 29.460 -0.173 0.000 1.457 48 W HN -0.076 8.104 8.180 0.000 0.000 0.573 49 I N 0.449 121.087 120.570 0.112 0.000 2.296 49 I HA 0.076 4.246 4.170 0.001 0.000 0.242 49 I C 0.746 176.827 176.117 -0.060 0.000 1.087 49 I CA 0.883 62.179 61.300 -0.007 0.000 1.393 49 I CB -0.204 37.729 38.000 -0.112 0.000 1.093 49 I HN 0.320 8.530 8.210 0.000 0.000 0.421 50 R N 0.622 120.942 120.500 -0.300 0.000 2.626 50 R HA 0.204 4.545 4.340 0.001 0.000 0.274 50 R C -1.359 174.318 176.300 -1.038 0.000 1.031 50 R CA -0.653 55.164 56.100 -0.472 0.000 0.898 50 R CB 1.022 31.124 30.300 -0.330 0.000 1.222 50 R HN -0.099 8.171 8.270 0.000 0.000 0.455 51 D N 3.790 123.466 120.400 -1.207 0.000 2.434 51 D HA -0.031 4.609 4.640 0.001 0.000 0.252 51 D C 0.572 176.421 176.300 -0.752 0.000 1.185 51 D CA 0.313 53.428 54.000 -1.474 0.000 0.886 51 D CB 0.355 40.672 40.800 -0.805 0.000 1.148 51 D HN 0.451 8.821 8.370 0.000 0.000 0.483 52 F N 2.966 122.545 119.950 -0.618 0.000 2.192 52 F HA -0.192 4.337 4.527 0.003 0.000 0.301 52 F C 2.472 178.155 175.800 -0.195 0.000 1.079 52 F CA 1.277 59.088 58.000 -0.315 0.000 1.303 52 F CB -0.671 38.180 39.000 -0.248 0.000 1.024 52 F HN 0.565 8.865 8.300 0.000 0.000 0.494 53 A N -0.291 122.518 122.820 -0.018 0.000 1.933 53 A HA -0.209 4.111 4.320 0.001 0.000 0.218 53 A C 2.157 179.741 177.584 0.000 0.000 1.175 53 A CA 1.849 53.889 52.037 0.004 0.000 0.628 53 A CB -0.664 18.332 19.000 -0.007 0.000 0.814 53 A HN 0.453 8.603 8.150 0.000 0.000 0.444 54 E N -0.618 119.547 120.200 -0.058 0.000 2.107 54 E HA -0.073 4.278 4.350 0.001 0.000 0.191 54 E C 1.817 178.413 176.600 -0.007 0.000 0.982 54 E CA 0.889 57.263 56.400 -0.043 0.000 0.809 54 E CB -0.209 29.440 29.700 -0.086 0.000 0.756 54 E HN 0.700 9.060 8.360 0.000 0.000 0.459 55 I N 1.253 121.825 120.570 0.004 0.000 2.252 55 I HA -0.265 3.906 4.170 0.001 0.000 0.245 55 I C 2.540 178.762 176.117 0.174 0.000 1.102 55 I CA 1.118 62.463 61.300 0.074 0.000 1.385 55 I CB -0.092 37.965 38.000 0.094 0.000 1.064 55 I HN -0.022 8.188 8.210 0.000 0.000 0.414 56 K N 0.870 121.394 120.400 0.207 0.000 2.057 56 K HA -0.173 4.148 4.320 0.001 0.000 0.207 56 K C 2.198 178.877 176.600 0.132 0.000 1.049 56 K CA 1.462 57.906 56.287 0.261 0.000 0.931 56 K CB -0.118 32.516 32.500 0.224 0.000 0.714 56 K HN 0.314 8.564 8.250 0.000 0.000 0.440 57 A N 0.973 123.840 122.820 0.077 0.000 1.969 57 A HA -0.114 4.206 4.320 0.001 0.000 0.218 57 A C 1.995 179.592 177.584 0.021 0.000 1.169 57 A CA 1.207 53.265 52.037 0.036 0.000 0.635 57 A CB -0.411 18.602 19.000 0.021 0.000 0.810 57 A HN 0.280 8.430 8.150 0.000 0.000 0.445 58 I N -2.359 118.235 120.570 0.039 0.000 2.286 58 I HA -0.138 4.033 4.170 0.001 0.000 0.245 58 I C 2.252 178.402 176.117 0.054 0.000 1.104 58 I CA 1.137 62.455 61.300 0.030 0.000 1.397 58 I CB -0.233 37.783 38.000 0.027 0.000 1.072 58 I HN 0.387 8.597 8.210 0.000 0.000 0.417 59 F N 1.882 121.772 119.950 -0.099 0.000 2.367 59 F HA -0.082 4.445 4.527 0.000 0.000 0.298 59 F C 2.364 178.058 175.800 -0.177 0.000 1.094 59 F CA 1.174 59.067 58.000 -0.178 0.000 1.409 59 F CB -0.294 38.522 39.000 -0.307 0.000 1.064 59 F HN -0.145 8.155 8.300 0.000 0.000 0.528 60 K N 0.960 121.241 120.400 -0.198 0.000 2.052 60 K HA -0.208 4.112 4.320 0.001 0.000 0.215 60 K C -0.714 175.788 176.600 -0.163 0.000 1.053 60 K CA 2.209 58.381 56.287 -0.191 0.000 0.934 60 K CB -1.427 31.038 32.500 -0.059 0.000 0.717 60 K HN 0.198 8.448 8.250 0.000 0.000 0.450 61 P HA -0.108 4.312 4.420 0.000 0.000 0.223 61 P C 1.430 178.628 177.300 -0.169 0.000 1.151 61 P CA 1.227 64.260 63.100 -0.112 0.000 0.787 61 P CB -0.064 31.590 31.700 -0.077 0.000 0.788 62 I N -1.239 119.157 120.570 -0.290 0.000 2.202 62 I HA -0.257 3.913 4.170 0.001 0.000 0.242 62 I C 2.759 178.622 176.117 -0.423 0.000 1.091 62 I CA 1.418 62.526 61.300 -0.320 0.000 1.368 62 I CB -0.957 36.789 38.000 -0.424 0.000 1.058 62 I HN -0.128 8.082 8.210 0.000 0.000 0.410 63 Y N 2.123 121.898 120.300 -0.876 0.000 2.114 63 Y HA -0.317 4.234 4.550 0.001 0.000 0.282 63 Y C 2.390 178.105 175.900 -0.308 0.000 1.165 63 Y CA 1.909 59.610 58.100 -0.665 0.000 1.148 63 Y CB -0.317 37.729 38.460 -0.690 0.000 0.972 63 Y HN 0.173 8.453 8.280 0.000 0.000 0.504 64 E N -0.302 119.781 120.200 -0.194 0.000 2.204 64 E HA -0.255 4.095 4.350 0.001 0.000 0.195 64 E C 2.158 178.639 176.600 -0.198 0.000 0.990 64 E CA 1.216 57.521 56.400 -0.158 0.000 0.821 64 E CB -0.127 29.560 29.700 -0.022 0.000 0.750 64 E HN 0.685 9.045 8.360 0.000 0.000 0.477 65 Q N 0.015 119.692 119.800 -0.205 0.000 2.083 65 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 65 Q C 2.258 178.095 176.000 -0.273 0.000 0.969 65 Q CA 0.764 56.465 55.803 -0.171 0.000 0.838 65 Q CB 0.132 28.826 28.738 -0.074 0.000 0.900 65 Q HN 0.316 8.586 8.270 0.000 0.000 0.436 66 L N 0.260 121.224 121.223 -0.432 0.000 2.044 66 L HA -0.072 4.268 4.340 0.001 0.000 0.205 66 L C 0.974 177.647 176.870 -0.328 0.000 1.075 66 L CA 0.360 54.856 54.840 -0.573 0.000 0.747 66 L CB -0.246 41.100 42.059 -1.188 0.000 0.903 66 L HN 0.144 8.374 8.230 0.000 0.000 0.435 67 D N -1.105 119.072 120.400 -0.371 0.000 2.382 67 D HA 0.044 4.684 4.640 0.001 0.000 0.245 67 D C 0.079 176.404 176.300 0.043 0.000 1.120 67 D CA -0.159 53.753 54.000 -0.146 0.000 0.890 67 D CB 0.312 40.854 40.800 -0.429 0.000 1.201 67 D HN 0.146 8.516 8.370 0.000 0.000 0.433 68 H N 1.309 120.381 119.070 0.004 0.000 2.626 68 H HA -0.198 4.359 4.556 0.001 0.000 0.317 68 H C -0.757 174.576 175.328 0.008 0.000 1.140 68 H CA 0.979 57.040 56.048 0.021 0.000 1.134 68 H CB -1.199 28.576 29.762 0.021 0.000 1.486 68 H HN 0.311 8.591 8.280 0.000 0.000 0.417 69 N N -0.642 118.088 118.700 0.051 0.000 2.525 69 N HA 0.145 4.886 4.740 0.001 0.000 0.270 69 N C -1.186 174.377 175.510 0.089 0.000 1.321 69 N CA -0.778 52.298 53.050 0.044 0.000 0.797 69 N CB 1.167 39.638 38.487 -0.027 0.000 1.529 69 N HN 0.055 8.435 8.380 0.000 0.000 0.491 70 Y N 2.098 122.365 120.300 -0.055 0.000 2.486 70 Y HA 0.146 4.696 4.550 0.001 0.000 0.348 70 Y C 1.070 176.911 175.900 -0.098 0.000 1.000 70 Y CA -0.292 57.775 58.100 -0.056 0.000 1.253 70 Y CB 0.178 38.608 38.460 -0.049 0.000 1.140 70 Y HN 0.464 8.744 8.280 0.000 0.000 0.526 71 L N 4.860 125.945 121.223 -0.230 0.000 2.083 71 L HA -0.243 4.098 4.340 0.001 0.000 0.209 71 L C 1.613 178.152 176.870 -0.551 0.000 1.083 71 L CA 1.527 56.139 54.840 -0.380 0.000 0.752 71 L CB -1.022 40.873 42.059 -0.273 0.000 0.899 71 L HN 0.638 8.868 8.230 0.000 0.000 0.433 72 N N -0.347 117.830 118.700 -0.872 0.000 2.443 72 N HA -0.149 4.591 4.740 0.001 0.000 0.184 72 N C 1.017 176.201 175.510 -0.544 0.000 1.037 72 N CA 0.943 53.539 53.050 -0.756 0.000 0.896 72 N CB -0.228 37.734 38.487 -0.875 0.000 0.959 72 N HN 0.324 8.704 8.380 0.000 0.000 0.442 73 D N -0.016 120.082 120.400 -0.504 0.000 2.349 73 D HA 0.087 4.728 4.640 0.001 0.000 0.224 73 D C 0.092 176.275 176.300 -0.195 0.000 1.029 73 D CA 0.180 54.052 54.000 -0.213 0.000 0.879 73 D CB 0.179 40.948 40.800 -0.051 0.000 0.906 73 D HN 0.317 8.687 8.370 0.000 0.000 0.528 74 I N 2.132 122.527 120.570 -0.292 0.000 2.416 74 I HA 0.135 4.305 4.170 0.001 0.000 0.288 74 I C -2.141 173.837 176.117 -0.232 0.000 1.051 74 I CA -2.025 59.101 61.300 -0.290 0.000 1.375 74 I CB 0.946 38.633 38.000 -0.522 0.000 1.407 74 I HN -0.384 7.826 8.210 0.000 0.000 0.516 75 P HA 0.019 4.439 4.420 0.000 0.000 0.261 75 P C 0.841 178.176 177.300 0.059 0.000 1.183 75 P CA 0.784 63.881 63.100 -0.004 0.000 0.761 75 P CB 0.569 32.303 31.700 0.058 0.000 0.785 76 G N 2.842 111.655 108.800 0.023 0.000 2.241 76 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 76 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 76 G C 0.358 175.208 174.900 -0.083 0.000 0.998 76 G CA -0.199 44.953 45.100 0.088 0.000 0.621 76 G HN 0.502 8.792 8.290 0.000 0.000 0.519 77 L N 0.840 121.886 121.223 -0.295 0.000 3.034 77 L HA 0.387 4.728 4.340 0.001 0.000 0.245 77 L C 1.607 178.313 176.870 -0.275 0.000 1.295 77 L CA -0.233 54.389 54.840 -0.363 0.000 1.068 77 L CB 0.555 42.240 42.059 -0.623 0.000 1.426 77 L HN 0.116 8.346 8.230 0.000 0.000 0.531 78 E N -0.017 120.068 120.200 -0.192 0.000 2.208 78 E HA -0.109 4.241 4.350 0.001 0.000 0.193 78 E C 0.766 177.240 176.600 -0.209 0.000 0.988 78 E CA 0.688 56.977 56.400 -0.186 0.000 0.828 78 E CB 0.035 29.663 29.700 -0.119 0.000 0.763 78 E HN 0.195 8.555 8.360 0.000 0.000 0.478 79 N N 0.440 119.037 118.700 -0.172 0.000 2.976 79 N HA 0.118 4.859 4.740 0.001 0.000 0.255 79 N C -2.639 172.806 175.510 -0.108 0.000 1.312 79 N CA -2.292 50.655 53.050 -0.171 0.000 0.897 79 N CB 0.841 39.255 38.487 -0.121 0.000 1.184 79 N HN -0.164 8.216 8.380 0.000 0.000 0.497 80 P HA 0.121 4.541 4.420 0.000 0.000 0.220 80 P C -0.087 177.303 177.300 0.150 0.000 1.806 80 P CA -0.183 62.902 63.100 -0.024 0.000 0.976 80 P CB -0.715 30.965 31.700 -0.034 0.000 1.952 81 T N -2.699 111.907 114.554 0.088 0.000 2.754 81 T HA 0.168 4.519 4.350 0.001 0.000 0.286 81 T C 1.511 176.298 174.700 0.145 0.000 0.997 81 T CA -0.193 61.997 62.100 0.150 0.000 0.982 81 T CB 0.306 69.218 68.868 0.073 0.000 1.027 81 T HN -0.053 8.187 8.240 0.000 0.000 0.529 82 S N 0.339 116.135 115.700 0.161 0.000 2.368 82 S HA -0.094 4.377 4.470 0.001 0.000 0.225 82 S C 2.042 176.685 174.600 0.072 0.000 1.030 82 S CA 1.391 59.672 58.200 0.135 0.000 0.999 82 S CB -0.554 62.712 63.200 0.110 0.000 0.844 82 S HN 0.821 9.131 8.310 0.000 0.000 0.459 83 E N 1.670 121.889 120.200 0.033 0.000 2.085 83 E HA -0.092 4.258 4.350 0.001 0.000 0.194 83 E C 1.918 178.486 176.600 -0.053 0.000 0.994 83 E CA 1.108 57.490 56.400 -0.030 0.000 0.801 83 E CB -0.160 29.513 29.700 -0.045 0.000 0.743 83 E HN 0.293 8.653 8.360 0.000 0.000 0.453 84 N N -0.034 118.661 118.700 -0.010 0.000 2.216 84 N HA -0.041 4.700 4.740 0.001 0.000 0.183 84 N C 1.768 177.316 175.510 0.063 0.000 1.017 84 N CA 0.534 53.585 53.050 0.001 0.000 0.861 84 N CB -0.167 38.319 38.487 -0.003 0.000 0.986 84 N HN 0.117 8.497 8.380 0.000 0.000 0.428 85 L N 0.347 121.608 121.223 0.063 0.000 1.997 85 L HA -0.290 4.050 4.340 0.001 0.000 0.216 85 L C 2.396 179.401 176.870 0.226 0.000 1.074 85 L CA 1.263 56.175 54.840 0.119 0.000 0.763 85 L CB -0.512 41.603 42.059 0.094 0.000 0.890 85 L HN 0.225 8.455 8.230 0.000 0.000 0.434 86 C N -0.973 118.427 119.300 0.167 0.000 2.413 86 C HA -0.221 4.240 4.460 0.001 0.000 0.276 86 C C 2.992 178.116 174.990 0.223 0.000 1.236 86 C CA 1.212 60.355 59.018 0.208 0.000 1.735 86 C CB -0.990 26.825 27.740 0.124 0.000 2.031 86 C HN 0.470 8.700 8.230 0.000 0.000 0.474 87 R N -0.899 119.593 120.500 -0.012 0.000 2.073 87 R HA -0.197 4.144 4.340 0.001 0.000 0.234 87 R C 2.147 178.577 176.300 0.216 0.000 1.134 87 R CA 2.104 58.168 56.100 -0.059 0.000 0.952 87 R CB -0.515 29.651 30.300 -0.224 0.000 0.850 87 R HN 0.696 8.966 8.270 0.000 0.000 0.433 88 W N 1.038 122.367 121.300 0.048 0.000 2.335 88 W HA -0.176 4.484 4.660 0.001 0.000 0.311 88 W C 1.660 178.250 176.519 0.117 0.000 1.213 88 W CA 1.829 59.208 57.345 0.058 0.000 1.274 88 W CB -0.257 29.200 29.460 -0.005 0.000 1.148 88 W HN 0.078 8.258 8.180 0.000 0.000 0.498 89 I N -0.501 120.277 120.570 0.348 0.000 2.226 89 I HA -0.336 3.834 4.170 0.001 0.000 0.245 89 I C 2.446 178.657 176.117 0.157 0.000 1.100 89 I CA 1.480 62.913 61.300 0.220 0.000 1.374 89 I CB -0.951 37.285 38.000 0.393 0.000 1.057 89 I HN 0.237 8.447 8.210 0.000 0.000 0.413 90 W N 2.131 123.495 121.300 0.106 0.000 2.358 90 W HA -0.214 4.446 4.660 0.001 0.000 0.303 90 W C 2.376 178.898 176.519 0.006 0.000 1.208 90 W CA 1.592 59.000 57.345 0.105 0.000 1.274 90 W CB -0.374 29.256 29.460 0.283 0.000 1.138 90 W HN 0.258 8.438 8.180 0.000 0.000 0.515 91 Q N -0.332 119.613 119.800 0.241 0.000 2.096 91 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 91 Q C 2.225 178.130 176.000 -0.159 0.000 0.982 91 Q CA 1.582 57.413 55.803 0.046 0.000 0.850 91 Q CB -0.352 28.371 28.738 -0.024 0.000 0.901 91 Q HN 0.266 8.536 8.270 0.000 0.000 0.422 92 Q N -0.128 119.474 119.800 -0.330 0.000 2.172 92 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 92 Q C 1.933 177.791 176.000 -0.237 0.000 0.964 92 Q CA 0.880 56.444 55.803 -0.399 0.000 0.855 92 Q CB 0.149 28.464 28.738 -0.706 0.000 0.918 92 Q HN 0.399 8.669 8.270 0.000 0.000 0.444 93 L N -0.124 120.982 121.223 -0.195 0.000 2.388 93 L HA -0.004 4.337 4.340 0.001 0.000 0.209 93 L C 2.157 178.885 176.870 -0.236 0.000 1.061 93 L CA 0.360 55.106 54.840 -0.156 0.000 0.834 93 L CB 0.048 42.047 42.059 -0.100 0.000 1.029 93 L HN 0.041 8.271 8.230 0.000 0.000 0.473 94 K N 1.292 121.471 120.400 -0.368 0.000 2.074 94 K HA -0.154 4.167 4.320 0.001 0.000 0.209 94 K C -0.897 175.560 176.600 -0.238 0.000 1.048 94 K CA 1.805 57.817 56.287 -0.458 0.000 0.926 94 K CB -1.218 30.912 32.500 -0.617 0.000 0.713 94 K HN 0.173 8.423 8.250 0.000 0.000 0.444 95 P HA -0.049 4.371 4.420 0.000 0.000 0.223 95 P C 0.473 177.717 177.300 -0.093 0.000 1.151 95 P CA 1.063 64.103 63.100 -0.100 0.000 0.787 95 P CB 0.132 31.786 31.700 -0.077 0.000 0.788 96 L N -2.351 118.808 121.223 -0.107 0.000 2.693 96 L HA 0.251 4.592 4.340 0.001 0.000 0.235 96 L C 0.455 177.272 176.870 -0.088 0.000 1.127 96 L CA -0.014 54.776 54.840 -0.084 0.000 0.914 96 L CB 0.325 42.340 42.059 -0.074 0.000 1.193 96 L HN -0.084 8.146 8.230 0.000 0.000 0.502 97 L N 0.904 122.054 121.223 -0.123 0.000 2.492 97 L HA 0.395 4.736 4.340 0.001 0.000 0.259 97 L C -2.105 174.668 176.870 -0.162 0.000 1.229 97 L CA -1.117 53.646 54.840 -0.128 0.000 0.903 97 L CB 1.165 43.145 42.059 -0.131 0.000 1.114 97 L HN -0.278 7.952 8.230 0.000 0.000 0.494 98 P HA -0.115 4.305 4.420 0.000 0.000 0.223 98 P C 0.629 177.866 177.300 -0.105 0.000 1.151 98 P CA 0.989 64.021 63.100 -0.114 0.000 0.787 98 P CB 0.216 31.878 31.700 -0.065 0.000 0.788 99 E N -0.110 120.035 120.200 -0.092 0.000 2.511 99 E HA -0.052 4.298 4.350 0.001 0.000 0.196 99 E C 0.769 177.318 176.600 -0.086 0.000 1.066 99 E CA -0.289 56.071 56.400 -0.067 0.000 0.871 99 E CB -0.882 28.783 29.700 -0.059 0.000 0.863 99 E HN 0.190 8.550 8.360 0.000 0.000 0.520 100 L N 3.094 124.210 121.223 -0.177 0.000 2.667 100 L HA -0.112 4.228 4.340 0.001 0.000 0.278 100 L C 0.985 177.749 176.870 -0.178 0.000 1.217 100 L CA 0.712 55.396 54.840 -0.261 0.000 0.935 100 L CB 0.562 42.284 42.059 -0.563 0.000 1.193 100 L HN 0.116 8.346 8.230 0.000 0.000 0.493 101 S N 2.801 118.521 115.700 0.035 0.000 2.575 101 S HA 0.297 4.768 4.470 0.001 0.000 0.230 101 S C 0.431 175.238 174.600 0.344 0.000 1.062 101 S CA -0.128 58.193 58.200 0.202 0.000 0.913 101 S CB 0.203 63.498 63.200 0.158 0.000 0.837 101 S HN 0.617 8.927 8.310 0.000 0.000 0.487 102 K N 0.484 121.085 120.400 0.336 0.000 2.569 102 K HA 0.572 4.893 4.320 0.001 0.000 0.259 102 K C -2.260 174.505 176.600 0.274 0.000 0.932 102 K CA -0.492 55.941 56.287 0.243 0.000 0.833 102 K CB 2.293 34.737 32.500 -0.094 0.000 1.340 102 K HN 0.061 8.311 8.250 0.000 0.000 0.429 103 V N 3.661 123.760 119.914 0.308 0.000 2.604 103 V HA 0.606 4.727 4.120 0.001 0.000 0.305 103 V C -0.634 175.578 176.094 0.196 0.000 1.043 103 V CA -0.757 61.725 62.300 0.303 0.000 0.888 103 V CB 1.747 33.830 31.823 0.432 0.000 0.995 103 V HN 0.698 8.888 8.190 0.000 0.000 0.429 104 R N 2.615 123.220 120.500 0.175 0.000 2.502 104 R HA 0.715 5.056 4.340 0.001 0.000 0.298 104 R C -1.370 174.979 176.300 0.082 0.000 1.018 104 R CA -0.389 55.745 56.100 0.058 0.000 0.899 104 R CB 2.083 32.422 30.300 0.064 0.000 1.181 104 R HN 0.685 8.955 8.270 0.000 0.000 0.444 105 V N 1.932 121.836 119.914 -0.017 0.000 2.680 105 V HA 0.589 4.710 4.120 0.001 0.000 0.309 105 V C -1.008 174.968 176.094 -0.195 0.000 1.052 105 V CA -0.490 61.847 62.300 0.062 0.000 0.908 105 V CB 1.924 33.906 31.823 0.265 0.000 1.001 105 V HN 0.812 9.002 8.190 0.000 0.000 0.431 106 H N 3.667 122.800 119.070 0.106 0.000 2.685 106 H HA 0.367 4.924 4.556 0.002 0.000 0.307 106 H C 0.351 175.640 175.328 -0.065 0.000 1.017 106 H CA -0.061 55.998 56.048 0.017 0.000 1.237 106 H CB 2.106 31.866 29.762 -0.004 0.000 1.409 106 H HN 0.962 9.242 8.280 0.000 0.000 0.488 107 E N 2.648 122.806 120.200 -0.069 0.000 2.106 107 E HA -0.096 4.254 4.350 0.001 0.000 0.192 107 E C 0.563 176.818 176.600 -0.575 0.000 0.984 107 E CA 1.113 57.221 56.400 -0.488 0.000 0.806 107 E CB 0.559 29.988 29.700 -0.453 0.000 0.750 107 E HN 0.680 9.040 8.360 0.000 0.000 0.458 108 T N -4.248 110.148 114.554 -0.262 0.000 2.864 108 T HA 0.198 4.548 4.350 0.001 0.000 0.289 108 T C 0.845 175.512 174.700 -0.055 0.000 1.082 108 T CA -0.701 61.306 62.100 -0.156 0.000 1.009 108 T CB 1.102 69.906 68.868 -0.105 0.000 1.234 108 T HN 0.036 8.276 8.240 0.000 0.000 0.526 109 C N 1.363 120.636 119.300 -0.044 0.000 2.430 109 C HA 0.095 4.556 4.460 0.001 0.000 0.288 109 C C 2.369 177.354 174.990 -0.008 0.000 1.448 109 C CA 1.316 60.316 59.018 -0.030 0.000 1.784 109 C CB -1.814 25.906 27.740 -0.033 0.000 1.776 109 C HN 1.016 9.246 8.230 0.000 0.000 0.547 110 T N -3.035 111.519 114.554 -0.000 0.000 3.040 110 T HA 0.225 4.576 4.350 0.001 0.000 0.266 110 T C 0.304 175.019 174.700 0.025 0.000 1.005 110 T CA 0.332 62.439 62.100 0.011 0.000 0.906 110 T CB 0.032 68.900 68.868 0.002 0.000 1.082 110 T HN 0.468 8.708 8.240 0.000 0.000 0.531 111 S N -0.550 115.172 115.700 0.036 0.000 2.697 111 S HA 0.933 5.404 4.470 0.001 0.000 0.289 111 S C -0.373 174.260 174.600 0.054 0.000 1.149 111 S CA -0.611 57.607 58.200 0.030 0.000 0.850 111 S CB 1.862 65.060 63.200 -0.003 0.000 1.151 111 S HN 0.905 9.215 8.310 0.000 0.000 0.491 112 G N -1.223 107.568 108.800 -0.016 0.000 2.519 112 G HA2 0.528 4.488 3.960 0.001 0.000 0.292 112 G HA3 0.528 4.488 3.960 0.001 0.000 0.292 112 G C -1.761 173.063 174.900 -0.126 0.000 1.507 112 G CA -0.297 44.709 45.100 -0.155 0.000 0.806 112 G HN 1.203 9.493 8.290 0.000 0.000 0.523 113 C N 0.452 119.647 119.300 -0.174 0.000 2.609 113 C HA 0.859 5.319 4.460 0.001 0.000 0.313 113 C C -0.593 174.356 174.990 -0.068 0.000 1.175 113 C CA -0.469 58.503 59.018 -0.077 0.000 1.434 113 C CB 1.170 28.896 27.740 -0.023 0.000 2.005 113 C HN 0.832 9.062 8.230 0.000 0.000 0.471 114 E N 3.097 123.284 120.200 -0.020 0.000 2.224 114 E HA 0.455 4.806 4.350 0.001 0.000 0.265 114 E C -2.103 174.550 176.600 0.088 0.000 0.878 114 E CA -0.430 55.971 56.400 0.002 0.000 0.759 114 E CB 1.669 31.341 29.700 -0.046 0.000 1.164 114 E HN 0.677 9.037 8.360 0.000 0.000 0.414 115 Y N 3.709 123.971 120.300 -0.064 0.000 2.409 115 Y HA 0.354 4.905 4.550 0.001 0.000 0.343 115 Y C -0.442 175.350 175.900 -0.179 0.000 0.973 115 Y CA -1.177 56.846 58.100 -0.128 0.000 1.064 115 Y CB 1.053 39.446 38.460 -0.110 0.000 1.207 115 Y HN 0.515 8.795 8.280 0.000 0.000 0.452 116 R N 3.254 123.305 120.500 -0.749 0.000 2.816 116 R HA 0.413 4.754 4.340 0.001 0.000 0.382 116 R C 0.562 175.982 176.300 -1.466 0.000 1.140 116 R CA 0.008 55.600 56.100 -0.846 0.000 1.050 116 R CB -0.077 30.050 30.300 -0.289 0.000 1.396 116 R HN 0.973 9.243 8.270 0.000 0.000 0.583 117 G N 1.216 108.286 108.800 -2.883 0.000 2.249 117 G HA2 -0.289 3.671 3.960 0.001 0.000 0.273 117 G HA3 -0.289 3.671 3.960 0.001 0.000 0.273 117 G C -0.624 173.805 174.900 -0.785 0.000 1.036 117 G CA 0.749 44.585 45.100 -2.107 0.000 0.824 117 G HN 0.541 8.831 8.290 0.000 0.000 0.504 118 D N 0.000 120.077 120.400 -0.539 0.000 6.856 118 D HA 0.000 4.641 4.640 0.001 0.000 0.175 118 D CA 0.000 53.905 54.000 -0.159 0.000 0.868 118 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 118 D HN 0.000 8.370 8.370 0.000 0.000 0.683