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 2kkp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEPSKITVE QWLNRWLTDY AKPHLRQSTW ESYETVLRLH VIPTLGSIPL DATA SEQUENCE KKLQPADIQR LYASKLESGL SPTRVRYIHV VLHEAMSQAR ESGLLLQNPT DATA SEQUENCE EAAKPPRHPL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 2.866 123.440 120.570 0.007 0.000 2.315 2 I HA 0.143 4.318 4.170 0.008 0.000 0.291 2 I C -0.705 175.417 176.117 0.008 0.000 1.006 2 I CA -0.139 61.166 61.300 0.008 0.000 1.265 2 I CB 0.541 38.545 38.000 0.007 0.000 1.387 2 I HN 0.205 8.419 8.210 0.006 0.000 0.475 3 E N 8.260 128.466 120.200 0.010 0.000 2.328 3 E HA 0.076 4.432 4.350 0.010 0.000 0.265 3 E C -1.971 174.636 176.600 0.012 0.000 1.057 3 E CA -1.319 55.087 56.400 0.011 0.000 0.916 3 E CB 0.224 29.932 29.700 0.013 0.000 0.993 3 E HN 0.184 8.550 8.360 0.011 0.000 0.446 4 P HA 0.062 4.488 4.420 0.009 0.000 0.271 4 P C -1.697 175.610 177.300 0.013 0.000 1.216 4 P CA -0.231 62.875 63.100 0.010 0.000 0.776 4 P CB 0.369 32.074 31.700 0.008 0.000 0.881 5 S N -0.341 115.366 115.700 0.012 0.000 3.367 5 S HA -0.250 4.228 4.470 0.014 0.000 0.479 5 S C -0.501 174.112 174.600 0.021 0.000 0.735 5 S CA 0.858 59.068 58.200 0.015 0.000 1.365 5 S CB -0.346 62.863 63.200 0.015 0.000 1.037 5 S HN 0.015 8.331 8.310 0.010 0.000 0.752 6 K N 1.724 122.138 120.400 0.023 0.000 2.244 6 K HA -0.040 4.298 4.320 0.029 0.000 0.200 6 K C 0.024 176.648 176.600 0.039 0.000 1.052 6 K CA 0.447 56.752 56.287 0.029 0.000 0.980 6 K CB 0.761 33.277 32.500 0.026 0.000 0.838 6 K HN -0.105 8.157 8.250 0.019 0.000 0.481 7 I N 0.444 121.036 120.570 0.037 0.000 2.359 7 I HA 0.155 4.365 4.170 0.067 0.000 0.284 7 I C -2.233 173.910 176.117 0.042 0.000 1.018 7 I CA -1.556 59.773 61.300 0.048 0.000 1.173 7 I CB 0.259 38.282 38.000 0.039 0.000 1.326 7 I HN -0.493 7.733 8.210 0.027 0.000 0.462 8 T N 4.174 118.765 114.554 0.062 0.000 2.883 8 T HA 0.350 4.878 4.350 0.033 -0.158 0.284 8 T C 0.322 175.076 174.700 0.090 0.000 1.041 8 T CA -2.362 59.771 62.100 0.055 0.000 1.007 8 T CB 2.897 71.794 68.868 0.049 0.000 1.220 8 T HN -0.450 7.837 8.240 0.079 0.000 0.552 9 V N 1.481 121.441 119.914 0.076 0.000 2.287 9 V HA -0.538 3.659 4.120 0.128 0.000 0.248 9 V C 1.433 177.637 176.094 0.183 0.000 1.053 9 V CA 4.846 67.218 62.300 0.120 0.000 1.027 9 V CB -0.290 31.578 31.823 0.075 0.000 0.646 9 V HN 0.433 8.652 8.190 0.048 0.000 0.447 10 E N -1.763 118.511 120.200 0.122 0.000 2.204 10 E HA -0.432 3.988 4.350 0.117 0.000 0.194 10 E C 2.166 178.834 176.600 0.113 0.000 0.989 10 E CA 2.814 59.279 56.400 0.108 0.000 0.824 10 E CB -0.893 28.849 29.700 0.070 0.000 0.756 10 E HN 0.288 8.592 8.360 0.091 0.111 0.477 11 Q N 1.239 121.114 119.800 0.126 0.000 2.084 11 Q HA -0.270 4.124 4.340 0.091 0.000 0.202 11 Q C 2.181 178.287 176.000 0.177 0.000 0.978 11 Q CA 2.796 58.674 55.803 0.125 0.000 0.844 11 Q CB -0.391 28.415 28.738 0.115 0.000 0.898 11 Q HN -0.569 7.648 8.270 0.119 0.125 0.426 12 W N 0.065 121.387 121.300 0.038 0.000 2.409 12 W HA -0.220 4.480 4.660 0.067 0.000 0.299 12 W C 1.600 178.185 176.519 0.110 0.000 1.203 12 W CA 3.808 61.182 57.345 0.049 0.000 1.298 12 W CB 0.233 29.684 29.460 -0.015 0.000 1.127 12 W HN -0.480 7.822 8.180 0.339 0.081 0.528 13 L N -1.664 119.616 121.223 0.095 0.000 1.989 13 L HA -0.711 3.497 4.340 -0.219 0.000 0.211 13 L C 1.689 178.545 176.870 -0.024 0.000 1.071 13 L CA 3.652 58.477 54.840 -0.024 0.000 0.749 13 L CB -0.634 41.490 42.059 0.109 0.000 0.890 13 L HN 0.433 8.763 8.230 0.270 0.063 0.431 14 N N -2.410 116.297 118.700 0.012 0.000 2.223 14 N HA -0.368 4.377 4.740 0.008 0.000 0.185 14 N C 1.760 177.261 175.510 -0.014 0.000 1.016 14 N CA 3.200 56.254 53.050 0.007 0.000 0.863 14 N CB -0.568 37.932 38.487 0.021 0.000 0.983 14 N HN 0.096 8.502 8.380 0.043 0.000 0.429 15 R N 0.887 121.371 120.500 -0.028 0.000 2.075 15 R HA -0.225 4.113 4.340 -0.003 0.000 0.226 15 R C 1.801 178.071 176.300 -0.051 0.000 1.114 15 R CA 3.012 59.099 56.100 -0.023 0.000 0.972 15 R CB 0.035 30.343 30.300 0.013 0.000 0.869 15 R HN -0.864 7.374 8.270 -0.024 0.018 0.437 16 W N 0.895 121.931 121.300 -0.439 0.000 2.358 16 W HA -0.267 4.189 4.660 -0.340 0.000 0.303 16 W C 1.739 178.144 176.519 -0.190 0.000 1.208 16 W CA 4.587 61.624 57.345 -0.513 0.000 1.274 16 W CB -0.141 28.573 29.460 -1.245 0.000 1.138 16 W HN 0.593 8.508 8.180 -0.258 0.111 0.515 17 L N -1.483 119.656 121.223 -0.139 0.000 2.017 17 L HA -0.481 3.673 4.340 -0.310 0.000 0.208 17 L C 2.508 179.304 176.870 -0.123 0.000 1.073 17 L CA 3.951 58.690 54.840 -0.168 0.000 0.745 17 L CB -0.693 41.335 42.059 -0.052 0.000 0.894 17 L HN 0.560 8.772 8.230 -0.029 0.000 0.432 18 T N 1.235 115.747 114.554 -0.070 0.000 2.803 18 T HA -0.490 3.840 4.350 -0.032 0.000 0.269 18 T C 1.871 176.544 174.700 -0.046 0.000 1.052 18 T CA 5.271 67.347 62.100 -0.040 0.000 1.136 18 T CB -0.470 68.388 68.868 -0.017 0.000 0.864 18 T HN -0.337 7.795 8.240 -0.057 0.074 0.467 19 D N 1.815 122.181 120.400 -0.057 0.000 2.214 19 D HA -0.015 4.585 4.640 -0.068 0.000 0.217 19 D C 2.595 178.792 176.300 -0.171 0.000 0.973 19 D CA 3.623 57.580 54.000 -0.072 0.000 0.880 19 D CB 0.634 41.449 40.800 0.024 0.000 1.031 19 D HN -0.570 7.642 8.370 -0.064 0.119 0.468 20 Y N -1.081 118.966 120.300 -0.422 0.000 2.471 20 Y HA -0.084 4.272 4.550 -0.324 0.000 0.286 20 Y C 0.114 175.872 175.900 -0.236 0.000 1.188 20 Y CA 0.781 58.578 58.100 -0.505 0.000 1.286 20 Y CB -0.754 37.037 38.460 -1.114 0.000 1.072 20 Y HN 0.530 8.590 8.280 -0.179 0.112 0.517 21 A N -3.236 119.569 122.820 -0.024 0.000 2.275 21 A HA 0.139 4.596 4.320 0.229 0.000 0.212 21 A C -0.569 177.100 177.584 0.141 0.000 1.201 21 A CA -0.698 51.399 52.037 0.100 0.000 0.843 21 A CB 0.195 19.206 19.000 0.019 0.000 0.873 21 A HN -0.414 7.618 8.150 -0.089 0.064 0.492 22 K N 0.878 121.346 120.400 0.113 0.000 2.355 22 K HA 0.126 4.481 4.320 0.058 0.000 0.270 22 K C -2.251 174.450 176.600 0.169 0.000 1.003 22 K CA -2.517 53.826 56.287 0.093 0.000 0.957 22 K CB -0.597 31.916 32.500 0.021 0.000 0.939 22 K HN -0.900 7.325 8.250 0.057 0.059 0.482 23 P HA -0.205 4.326 4.420 0.068 -0.071 0.256 23 P C -0.985 176.227 177.300 -0.146 0.000 1.173 23 P CA 0.747 63.839 63.100 -0.013 0.000 0.768 23 P CB -0.191 31.451 31.700 -0.096 0.000 0.758 24 H N 4.149 123.252 119.070 0.055 0.000 2.894 24 H HA 0.156 4.716 4.556 0.006 0.000 0.368 24 H C -1.448 173.940 175.328 0.099 0.000 1.181 24 H CA -0.756 55.331 56.048 0.065 0.000 1.146 24 H CB 3.779 33.615 29.762 0.124 0.000 1.839 24 H HN 0.147 8.456 8.280 0.245 0.118 0.557 25 L N 3.081 124.412 121.223 0.181 0.000 2.321 25 L HA 0.303 4.755 4.340 0.186 0.000 0.272 25 L C -0.774 176.191 176.870 0.158 0.000 1.050 25 L CA -0.246 54.675 54.840 0.135 0.000 0.893 25 L CB -0.795 41.277 42.059 0.021 0.000 1.272 25 L HN 0.396 8.733 8.230 0.179 0.000 0.435 26 R N 6.051 126.665 120.500 0.190 0.000 3.119 26 R HA 0.050 4.442 4.340 0.088 0.000 0.294 26 R C -2.066 174.274 176.300 0.068 0.000 1.267 26 R CA 0.105 56.272 56.100 0.113 0.000 1.078 26 R CB 1.365 31.721 30.300 0.095 0.000 1.320 26 R HN 0.224 8.651 8.270 0.263 0.000 0.380 27 Q N 2.984 122.795 119.800 0.019 0.000 2.867 27 Q HA -0.281 4.025 4.340 -0.057 0.000 0.141 27 Q C -1.766 174.106 176.000 -0.213 0.000 1.519 27 Q CA 0.546 56.315 55.803 -0.058 0.000 0.471 27 Q CB -0.090 28.646 28.738 -0.004 0.000 0.652 27 Q HN 0.328 8.626 8.270 0.046 0.000 0.319 28 S N 5.257 120.753 115.700 -0.341 0.000 3.065 28 S HA -0.029 3.952 4.470 -0.815 0.000 0.311 28 S C -0.723 173.648 174.600 -0.381 0.000 1.204 28 S CA 0.431 58.306 58.200 -0.541 0.000 1.040 28 S CB -0.071 62.835 63.200 -0.490 0.000 1.436 28 S HN 0.410 8.580 8.310 -0.233 0.000 0.532 29 T N 5.344 119.720 114.554 -0.296 0.000 2.927 29 T HA 0.123 4.073 4.350 -0.668 0.000 0.281 29 T C -0.584 174.077 174.700 -0.065 0.000 0.998 29 T CA -1.127 60.774 62.100 -0.332 0.000 1.019 29 T CB 1.155 69.927 68.868 -0.159 0.000 1.061 29 T HN -0.302 7.765 8.240 -0.256 0.020 0.518 30 W N 1.218 122.621 121.300 0.172 0.000 1.833 30 W HA -0.026 4.749 4.660 0.193 0.000 0.390 30 W C 0.924 177.597 176.519 0.258 0.000 1.680 30 W CA -0.457 57.001 57.345 0.188 0.000 1.828 30 W CB -0.126 29.401 29.460 0.112 0.000 1.357 30 W HN -0.028 7.878 8.180 -0.457 0.000 0.720 31 E N -1.766 118.671 120.200 0.396 0.000 2.465 31 E HA -0.083 4.349 4.350 0.136 0.000 0.191 31 E C 0.785 177.478 176.600 0.156 0.000 1.053 31 E CA 0.491 56.985 56.400 0.157 0.000 0.869 31 E CB -1.046 28.649 29.700 -0.009 0.000 0.977 31 E HN 0.366 8.964 8.360 0.396 0.000 0.483 32 S N 1.414 117.322 115.700 0.347 0.000 2.383 32 S HA -0.252 4.314 4.470 0.161 0.000 0.229 32 S C 1.317 176.117 174.600 0.334 0.000 1.030 32 S CA 3.266 61.636 58.200 0.283 0.000 1.002 32 S CB -1.004 62.388 63.200 0.321 0.000 0.829 32 S HN 0.427 8.935 8.310 0.498 0.101 0.467 33 Y N -1.671 118.823 120.300 0.322 0.000 2.293 33 Y HA -0.161 4.670 4.550 0.468 0.000 0.291 33 Y C 1.512 177.575 175.900 0.272 0.000 1.137 33 Y CA 1.082 59.396 58.100 0.357 0.000 1.202 33 Y CB -1.150 37.520 38.460 0.350 0.000 0.990 33 Y HN -0.171 8.594 8.280 0.838 0.017 0.537 34 E N -0.005 119.836 120.200 -0.598 0.000 2.033 34 E HA -0.272 3.868 4.350 -0.351 0.000 0.189 34 E C 2.042 178.578 176.600 -0.107 0.000 0.979 34 E CA 2.712 58.843 56.400 -0.447 0.000 0.802 34 E CB 0.160 29.519 29.700 -0.568 0.000 0.763 34 E HN -0.599 7.197 8.360 -0.735 0.123 0.449 35 T N 2.119 116.640 114.554 -0.055 0.000 2.607 35 T HA -0.347 3.995 4.350 -0.014 0.000 0.267 35 T C 2.342 177.092 174.700 0.084 0.000 1.049 35 T CA 4.834 66.942 62.100 0.012 0.000 1.162 35 T CB -0.305 68.577 68.868 0.023 0.000 0.863 35 T HN 0.114 8.304 8.240 -0.082 0.000 0.424 36 V N -0.791 119.223 119.914 0.167 0.000 2.407 36 V HA -0.325 3.997 4.120 0.336 0.000 0.248 36 V C 1.762 178.049 176.094 0.321 0.000 1.055 36 V CA 3.668 66.145 62.300 0.295 0.000 1.049 36 V CB -1.203 30.814 31.823 0.324 0.000 0.662 36 V HN -0.371 7.920 8.190 0.167 0.000 0.455 37 L N 1.309 122.662 121.223 0.217 0.000 1.961 37 L HA -0.303 4.165 4.340 0.213 0.000 0.209 37 L C 0.905 177.865 176.870 0.150 0.000 1.075 37 L CA 3.482 58.435 54.840 0.188 0.000 0.749 37 L CB -0.262 41.892 42.059 0.158 0.000 0.890 37 L HN -0.885 7.437 8.230 0.183 0.018 0.433 38 R N -1.163 119.391 120.500 0.091 0.000 2.096 38 R HA -0.334 4.048 4.340 0.070 0.000 0.235 38 R C 2.909 179.228 176.300 0.033 0.000 1.127 38 R CA 2.974 59.108 56.100 0.057 0.000 0.968 38 R CB -0.699 29.616 30.300 0.025 0.000 0.861 38 R HN 0.068 8.380 8.270 0.070 0.000 0.440 39 L N -2.146 119.082 121.223 0.008 0.000 2.083 39 L HA -0.302 3.984 4.340 -0.090 0.000 0.209 39 L C 0.233 176.994 176.870 -0.182 0.000 1.083 39 L CA 2.680 57.456 54.840 -0.107 0.000 0.752 39 L CB -0.184 41.771 42.059 -0.173 0.000 0.899 39 L HN -0.145 8.097 8.230 0.039 0.012 0.433 40 H N -4.459 114.642 119.070 0.051 0.000 2.406 40 H HA 0.060 4.642 4.556 0.043 0.000 0.304 40 H C 2.292 177.644 175.328 0.040 0.000 1.042 40 H CA 3.297 59.376 56.048 0.052 0.000 1.360 40 H CB 1.172 30.979 29.762 0.075 0.000 1.448 40 H HN -0.778 7.484 8.280 0.164 0.116 0.553 41 V N 1.067 121.082 119.914 0.168 0.000 2.878 41 V HA -0.026 4.145 4.120 0.086 0.000 0.250 41 V C 0.872 177.007 176.094 0.067 0.000 1.075 41 V CA 1.914 64.275 62.300 0.101 0.000 1.096 41 V CB 0.204 32.085 31.823 0.096 0.000 0.724 41 V HN 0.500 8.801 8.190 0.184 0.000 0.467 42 I N 1.059 121.668 120.570 0.064 0.000 2.142 42 I HA -0.261 3.942 4.170 0.055 0.000 0.240 42 I C -1.675 174.461 176.117 0.032 0.000 1.078 42 I CA 5.704 67.033 61.300 0.048 0.000 1.343 42 I CB -2.387 35.638 38.000 0.042 0.000 1.046 42 I HN -0.830 7.423 8.210 0.071 0.000 0.405 43 P HA -0.013 4.414 4.420 0.011 0.000 0.242 43 P C -0.488 176.821 177.300 0.016 0.000 1.197 43 P CA 1.311 64.418 63.100 0.012 0.000 0.765 43 P CB -0.136 31.562 31.700 -0.002 0.000 0.936 44 T N -3.998 110.570 114.554 0.023 0.000 3.234 44 T HA 0.016 4.375 4.350 0.014 0.000 0.235 44 T C 0.647 175.353 174.700 0.009 0.000 0.971 44 T CA 1.219 63.330 62.100 0.018 0.000 1.292 44 T CB 1.236 70.119 68.868 0.025 0.000 0.994 44 T HN -0.671 7.394 8.240 0.031 0.194 0.412 45 L N -1.409 119.820 121.223 0.011 0.000 2.731 45 L HA 0.386 4.724 4.340 -0.004 0.000 0.240 45 L C 1.605 178.484 176.870 0.015 0.000 1.120 45 L CA -0.022 54.819 54.840 0.002 0.000 0.913 45 L CB 0.571 42.621 42.059 -0.015 0.000 1.213 45 L HN -0.030 8.112 8.230 0.020 0.100 0.515 46 G N 1.154 109.971 108.800 0.029 0.000 2.448 46 G HA2 -0.282 3.710 3.960 0.054 0.000 0.219 46 G HA3 -0.282 3.799 3.960 0.050 -0.091 0.219 46 G C 0.709 175.632 174.900 0.040 0.000 1.127 46 G CA 2.321 47.448 45.100 0.044 0.000 0.766 46 G HN 0.362 8.545 8.290 0.030 0.125 0.552 47 S N -0.623 115.094 115.700 0.027 0.000 2.710 47 S HA 0.113 4.687 4.470 0.030 -0.086 0.224 47 S C -0.725 173.885 174.600 0.017 0.000 0.948 47 S CA 0.349 58.563 58.200 0.024 0.000 0.949 47 S CB -0.815 62.396 63.200 0.018 0.000 0.778 47 S HN -0.337 7.961 8.310 0.023 0.025 0.498 48 I N 2.684 123.262 120.570 0.014 0.000 2.474 48 I HA 0.380 4.552 4.170 0.004 0.000 0.294 48 I C -2.214 173.904 176.117 0.002 0.000 1.005 48 I CA -3.175 58.127 61.300 0.004 0.000 1.113 48 I CB 2.180 40.177 38.000 -0.006 0.000 1.289 48 I HN -0.468 7.546 8.210 0.017 0.207 0.436 49 P HA 0.096 4.602 4.420 -0.004 -0.089 0.268 49 P C 0.426 177.704 177.300 -0.037 0.000 1.205 49 P CA -0.279 62.812 63.100 -0.014 0.000 0.771 49 P CB 0.578 32.270 31.700 -0.013 0.000 0.858 50 L N 2.527 123.712 121.223 -0.063 0.000 2.131 50 L HA -0.276 4.011 4.340 -0.087 0.000 0.210 50 L C 1.134 177.951 176.870 -0.089 0.000 1.092 50 L CA 2.586 57.365 54.840 -0.100 0.000 0.759 50 L CB -0.325 41.625 42.059 -0.181 0.000 0.903 50 L HN 0.365 8.558 8.230 -0.062 0.000 0.435 51 K N -4.569 115.786 120.400 -0.075 0.000 2.525 51 K HA -0.163 4.115 4.320 -0.071 0.000 0.192 51 K C 0.007 176.580 176.600 -0.045 0.000 1.029 51 K CA 1.355 57.605 56.287 -0.062 0.000 1.029 51 K CB -0.472 31.996 32.500 -0.055 0.000 0.814 51 K HN -0.199 7.987 8.250 -0.071 0.022 0.503 52 K N -1.781 118.595 120.400 -0.040 0.000 2.412 52 K HA 0.019 4.322 4.320 -0.028 0.000 0.202 52 K C -0.477 176.104 176.600 -0.031 0.000 1.102 52 K CA -0.284 55.985 56.287 -0.030 0.000 1.027 52 K CB 1.696 34.183 32.500 -0.022 0.000 0.931 52 K HN -0.402 7.623 8.250 -0.043 0.199 0.557 53 L N 1.411 122.611 121.223 -0.038 0.000 2.500 53 L HA -0.114 4.206 4.340 -0.033 0.000 0.272 53 L C -0.815 176.032 176.870 -0.038 0.000 1.149 53 L CA 0.427 55.244 54.840 -0.039 0.000 0.897 53 L CB -0.307 41.724 42.059 -0.047 0.000 1.178 53 L HN -0.645 7.441 8.230 -0.045 0.117 0.473 54 Q N 6.800 126.580 119.800 -0.034 0.000 2.259 54 Q HA 0.319 4.642 4.340 -0.028 0.000 0.246 54 Q C -1.148 174.832 176.000 -0.033 0.000 0.920 54 Q CA -2.366 53.419 55.803 -0.030 0.000 0.895 54 Q CB 0.302 29.025 28.738 -0.025 0.000 1.220 54 Q HN -0.231 8.141 8.270 -0.033 -0.122 0.439 55 P HA -0.214 4.276 4.420 -0.018 -0.080 0.219 55 P C 0.260 177.543 177.300 -0.028 0.000 1.146 55 P CA 2.497 65.586 63.100 -0.019 0.000 0.808 55 P CB 0.073 31.771 31.700 -0.003 0.000 0.779 56 A N -3.451 119.353 122.820 -0.027 0.000 1.933 56 A HA -0.253 4.054 4.320 -0.021 0.000 0.218 56 A C 1.830 179.386 177.584 -0.047 0.000 1.175 56 A CA 2.906 54.926 52.037 -0.028 0.000 0.628 56 A CB -0.771 18.217 19.000 -0.021 0.000 0.814 56 A HN 0.418 8.520 8.150 -0.023 0.033 0.444 57 D N -1.085 119.282 120.400 -0.055 0.000 2.144 57 D HA -0.249 4.356 4.640 -0.058 0.000 0.200 57 D C 2.212 178.437 176.300 -0.126 0.000 0.978 57 D CA 3.846 57.804 54.000 -0.070 0.000 0.833 57 D CB 0.108 40.875 40.800 -0.056 0.000 0.961 57 D HN -0.622 7.602 8.370 -0.046 0.118 0.470 58 I N 0.500 120.979 120.570 -0.153 0.000 2.252 58 I HA -0.494 3.467 4.170 -0.349 0.000 0.245 58 I C 1.799 177.641 176.117 -0.458 0.000 1.102 58 I CA 3.804 64.922 61.300 -0.302 0.000 1.385 58 I CB -0.142 37.741 38.000 -0.195 0.000 1.064 58 I HN -0.739 7.408 8.210 -0.104 0.000 0.414 59 Q N -0.445 119.243 119.800 -0.187 0.000 2.084 59 Q HA -0.387 3.996 4.340 0.071 0.000 0.202 59 Q C 2.318 178.283 176.000 -0.059 0.000 0.978 59 Q CA 3.396 59.168 55.803 -0.052 0.000 0.844 59 Q CB -0.277 28.466 28.738 0.008 0.000 0.898 59 Q HN -0.102 8.101 8.270 -0.113 0.000 0.426 60 R N -0.207 120.246 120.500 -0.078 0.000 2.096 60 R HA -0.303 4.027 4.340 -0.016 0.000 0.235 60 R C 2.348 178.613 176.300 -0.059 0.000 1.127 60 R CA 3.513 59.584 56.100 -0.047 0.000 0.968 60 R CB -0.269 30.006 30.300 -0.041 0.000 0.861 60 R HN 0.069 8.179 8.270 -0.085 0.109 0.440 61 L N -0.457 120.678 121.223 -0.147 0.000 2.017 61 L HA -0.347 3.959 4.340 -0.057 0.000 0.208 61 L C 2.024 178.863 176.870 -0.051 0.000 1.073 61 L CA 3.591 58.349 54.840 -0.137 0.000 0.745 61 L CB -0.834 41.077 42.059 -0.247 0.000 0.894 61 L HN 0.014 8.019 8.230 -0.206 0.101 0.432 62 Y N -2.445 117.852 120.300 -0.005 0.000 2.181 62 Y HA -0.435 4.100 4.550 -0.024 0.000 0.288 62 Y C 2.257 178.143 175.900 -0.023 0.000 1.146 62 Y CA 2.686 60.772 58.100 -0.023 0.000 1.164 62 Y CB -1.394 37.037 38.460 -0.048 0.000 0.982 62 Y HN -0.514 7.526 8.280 -0.401 0.000 0.515 63 A N -1.663 121.239 122.820 0.136 0.000 1.872 63 A HA -0.347 4.015 4.320 0.069 0.000 0.214 63 A C 1.809 179.422 177.584 0.049 0.000 1.187 63 A CA 2.923 55.003 52.037 0.072 0.000 0.614 63 A CB -0.801 18.227 19.000 0.047 0.000 0.826 63 A HN 0.019 8.238 8.150 0.115 0.000 0.442 64 S N -1.198 114.525 115.700 0.038 0.000 2.402 64 S HA -0.296 4.190 4.470 0.027 0.000 0.229 64 S C 2.290 176.916 174.600 0.043 0.000 1.021 64 S CA 4.325 62.544 58.200 0.032 0.000 0.974 64 S CB -0.241 62.971 63.200 0.021 0.000 0.800 64 S HN 0.323 8.539 8.310 0.032 0.112 0.484 65 K N 1.655 122.089 120.400 0.057 0.000 2.296 65 K HA -0.041 4.324 4.320 0.075 0.000 0.200 65 K C 1.787 178.419 176.600 0.054 0.000 1.048 65 K CA 0.857 57.186 56.287 0.070 0.000 0.966 65 K CB -0.462 32.089 32.500 0.085 0.000 0.754 65 K HN -0.536 7.750 8.250 0.060 0.000 0.466 66 L N 1.388 122.640 121.223 0.048 0.000 2.056 66 L HA -0.200 4.155 4.340 0.026 0.000 0.207 66 L C 2.589 179.475 176.870 0.027 0.000 1.078 66 L CA 2.829 57.689 54.840 0.032 0.000 0.749 66 L CB -0.109 41.967 42.059 0.028 0.000 0.901 66 L HN -0.489 7.666 8.230 0.059 0.111 0.433 67 E N -1.499 118.718 120.200 0.028 0.000 2.204 67 E HA -0.267 4.093 4.350 0.018 0.000 0.195 67 E C 1.405 178.021 176.600 0.026 0.000 0.990 67 E CA 2.095 58.509 56.400 0.023 0.000 0.821 67 E CB -0.741 28.972 29.700 0.021 0.000 0.750 67 E HN 0.068 8.378 8.360 0.032 0.070 0.477 68 S N -2.891 112.831 115.700 0.035 0.000 2.561 68 S HA -0.044 4.445 4.470 0.033 0.000 0.225 68 S C 0.192 174.815 174.600 0.039 0.000 0.977 68 S CA 0.573 58.797 58.200 0.040 0.000 0.926 68 S CB 0.683 63.917 63.200 0.058 0.000 0.769 68 S HN -0.537 7.624 8.310 0.040 0.173 0.533 69 G N -0.497 108.323 108.800 0.033 0.000 2.141 69 G HA2 -0.363 3.609 3.960 0.020 0.000 0.164 69 G HA3 -0.363 3.613 3.960 0.027 0.000 0.164 69 G C -0.972 173.946 174.900 0.031 0.000 1.009 69 G CA -0.262 44.855 45.100 0.027 0.000 0.677 69 G HN -0.500 7.623 8.290 0.031 0.186 0.508 70 L N 0.173 121.416 121.223 0.034 0.000 2.350 70 L HA 0.114 4.474 4.340 0.034 0.000 0.275 70 L C 0.080 176.956 176.870 0.009 0.000 1.099 70 L CA -0.377 54.479 54.840 0.027 0.000 0.808 70 L CB 0.825 42.895 42.059 0.019 0.000 1.149 70 L HN -0.593 7.658 8.230 0.036 0.000 0.442 71 S N 3.604 119.305 115.700 0.003 0.000 2.549 71 S HA 0.193 4.660 4.470 -0.006 0.000 0.279 71 S C -0.203 174.387 174.600 -0.017 0.000 1.321 71 S CA -2.064 56.132 58.200 -0.007 0.000 1.054 71 S CB -0.618 62.575 63.200 -0.011 0.000 0.899 71 S HN 0.355 8.669 8.310 0.007 0.000 0.497 72 P HA -0.187 4.210 4.420 -0.038 0.000 0.216 72 P C 1.573 178.841 177.300 -0.052 0.000 1.150 72 P CA 2.645 65.722 63.100 -0.037 0.000 0.843 72 P CB 0.128 31.807 31.700 -0.035 0.000 0.787 73 T N -0.640 113.886 114.554 -0.047 0.000 2.821 73 T HA -0.239 4.056 4.350 -0.091 0.000 0.267 73 T C 2.003 176.682 174.700 -0.035 0.000 1.046 73 T CA 4.413 66.477 62.100 -0.060 0.000 1.139 73 T CB -0.467 68.372 68.868 -0.049 0.000 0.871 73 T HN 0.014 8.217 8.240 -0.036 0.015 0.454 74 R N 1.967 122.457 120.500 -0.016 0.000 2.119 74 R HA -0.161 4.202 4.340 0.038 0.000 0.222 74 R C 2.243 178.565 176.300 0.037 0.000 1.088 74 R CA 2.923 59.033 56.100 0.017 0.000 0.984 74 R CB -0.139 30.159 30.300 -0.003 0.000 0.884 74 R HN -0.546 7.616 8.270 -0.023 0.095 0.447 75 V N 0.473 120.381 119.914 -0.009 0.000 2.427 75 V HA -0.546 3.568 4.120 -0.010 0.000 0.248 75 V C 1.218 177.283 176.094 -0.048 0.000 1.051 75 V CA 4.128 66.417 62.300 -0.019 0.000 1.048 75 V CB -0.349 31.459 31.823 -0.025 0.000 0.666 75 V HN 0.389 8.567 8.190 -0.020 0.000 0.456 76 R N -0.552 119.904 120.500 -0.074 0.000 2.096 76 R HA -0.413 3.844 4.340 -0.140 0.000 0.235 76 R C 1.906 178.171 176.300 -0.060 0.000 1.127 76 R CA 3.508 59.540 56.100 -0.114 0.000 0.968 76 R CB -0.235 29.951 30.300 -0.189 0.000 0.861 76 R HN -0.049 7.987 8.270 -0.066 0.194 0.440 77 Y N 0.069 120.299 120.300 -0.117 0.000 2.200 77 Y HA -0.266 4.253 4.550 -0.053 0.000 0.290 77 Y C 1.833 177.753 175.900 0.033 0.000 1.137 77 Y CA 3.378 61.453 58.100 -0.041 0.000 1.163 77 Y CB 0.249 38.703 38.460 -0.010 0.000 0.988 77 Y HN -0.341 7.911 8.280 0.102 0.089 0.518 78 I N -1.496 119.160 120.570 0.143 0.000 2.264 78 I HA -0.677 3.578 4.170 0.142 0.000 0.248 78 I C 1.558 177.770 176.117 0.158 0.000 1.111 78 I CA 4.326 65.707 61.300 0.135 0.000 1.382 78 I CB -0.480 37.595 38.000 0.125 0.000 1.060 78 I HN -0.137 8.115 8.210 0.182 0.067 0.418 79 H N 0.444 119.498 119.070 -0.025 0.000 2.289 79 H HA -0.277 4.392 4.556 0.187 0.000 0.296 79 H C 1.944 177.283 175.328 0.017 0.000 1.091 79 H CA 3.376 59.365 56.048 -0.098 0.000 1.274 79 H CB -0.017 29.442 29.762 -0.505 0.000 1.364 79 H HN 0.118 8.342 8.280 0.063 0.094 0.490 80 V N -3.524 116.165 119.914 -0.375 0.000 2.488 80 V HA -0.193 3.558 4.120 -0.615 0.000 0.246 80 V C 1.426 177.386 176.094 -0.223 0.000 1.046 80 V CA 2.932 64.978 62.300 -0.423 0.000 1.053 80 V CB -0.825 30.810 31.823 -0.312 0.000 0.679 80 V HN -0.793 7.257 8.190 -0.234 0.000 0.458 81 V N 1.637 121.405 119.914 -0.245 0.000 2.427 81 V HA -0.374 3.676 4.120 -0.116 0.000 0.248 81 V C 1.456 177.569 176.094 0.030 0.000 1.051 81 V CA 3.535 65.763 62.300 -0.119 0.000 1.048 81 V CB -0.541 31.208 31.823 -0.122 0.000 0.666 81 V HN -0.275 7.713 8.190 -0.337 0.000 0.456 82 L N -0.520 120.744 121.223 0.068 0.000 2.056 82 L HA -0.330 4.076 4.340 0.110 0.000 0.207 82 L C 1.108 178.028 176.870 0.084 0.000 1.078 82 L CA 3.151 58.059 54.840 0.114 0.000 0.749 82 L CB -0.681 41.487 42.059 0.182 0.000 0.901 82 L HN -0.221 8.044 8.230 0.058 0.000 0.433 83 H N 0.217 119.269 119.070 -0.030 0.000 2.267 83 H HA -0.430 4.118 4.556 -0.013 0.000 0.297 83 H C 1.882 177.167 175.328 -0.072 0.000 1.080 83 H CA 4.273 60.283 56.048 -0.064 0.000 1.278 83 H CB 0.472 30.131 29.762 -0.172 0.000 1.365 83 H HN -0.416 7.856 8.280 0.117 0.079 0.489 84 E N -2.483 117.613 120.200 -0.172 0.000 2.358 84 E HA -0.078 4.049 4.350 -0.372 0.000 0.195 84 E C 2.225 178.850 176.600 0.041 0.000 1.010 84 E CA 1.815 58.087 56.400 -0.213 0.000 0.856 84 E CB -0.355 29.127 29.700 -0.363 0.000 0.795 84 E HN 0.024 8.360 8.360 -0.040 0.000 0.504 85 A N 1.628 124.472 122.820 0.040 0.000 1.897 85 A HA -0.142 4.213 4.320 0.058 0.000 0.215 85 A C 1.718 179.238 177.584 -0.106 0.000 1.181 85 A CA 2.598 54.648 52.037 0.022 0.000 0.620 85 A CB -0.341 18.711 19.000 0.086 0.000 0.821 85 A HN -0.048 8.083 8.150 0.015 0.028 0.443 86 M N -1.350 118.172 119.600 -0.129 0.000 2.296 86 M HA -0.292 3.996 4.480 -0.320 0.000 0.265 86 M C 1.580 177.674 176.300 -0.342 0.000 1.064 86 M CA 3.113 58.263 55.300 -0.251 0.000 1.109 86 M CB 0.147 32.642 32.600 -0.175 0.000 1.396 86 M HN 0.001 8.239 8.290 -0.088 0.000 0.430 87 S N -0.445 115.080 115.700 -0.292 0.000 2.442 87 S HA -0.245 4.185 4.470 -0.276 -0.126 0.236 87 S C 2.018 176.489 174.600 -0.214 0.000 1.007 87 S CA 2.743 60.782 58.200 -0.268 0.000 0.965 87 S CB -0.876 62.154 63.200 -0.284 0.000 0.773 87 S HN -0.130 7.899 8.310 -0.278 0.114 0.504 88 Q N -0.039 119.631 119.800 -0.218 0.000 2.230 88 Q HA -0.146 4.125 4.340 -0.115 0.000 0.202 88 Q C 1.160 177.003 176.000 -0.262 0.000 0.963 88 Q CA 2.073 57.765 55.803 -0.184 0.000 0.866 88 Q CB -0.583 28.007 28.738 -0.247 0.000 0.931 88 Q HN -0.499 7.486 8.270 -0.214 0.157 0.452 89 A N -1.810 120.619 122.820 -0.652 0.000 1.970 89 A HA -0.131 3.695 4.320 -0.824 0.000 0.216 89 A C 1.582 178.886 177.584 -0.466 0.000 1.170 89 A CA 2.263 53.756 52.037 -0.907 0.000 0.645 89 A CB -0.159 17.928 19.000 -1.522 0.000 0.816 89 A HN -0.313 7.282 8.150 -0.702 0.134 0.447 90 R N -0.494 119.792 120.500 -0.356 0.000 2.083 90 R HA -0.203 4.207 4.340 -0.215 -0.199 0.237 90 R C 2.962 179.173 176.300 -0.149 0.000 1.137 90 R CA 2.348 58.316 56.100 -0.221 0.000 0.951 90 R CB -0.240 29.948 30.300 -0.187 0.000 0.851 90 R HN -0.527 7.424 8.270 -0.393 0.084 0.434 91 E N -0.155 119.970 120.200 -0.126 0.000 2.511 91 E HA -0.081 4.238 4.350 -0.052 0.000 0.196 91 E C 1.214 177.792 176.600 -0.037 0.000 1.066 91 E CA 1.688 58.051 56.400 -0.063 0.000 0.871 91 E CB -0.943 28.735 29.700 -0.037 0.000 0.863 91 E HN -0.161 8.108 8.360 -0.152 0.000 0.520 92 S N -2.295 113.364 115.700 -0.067 0.000 2.548 92 S HA -0.015 4.482 4.470 0.044 0.000 0.215 92 S C 0.591 175.173 174.600 -0.029 0.000 0.976 92 S CA 0.047 58.241 58.200 -0.010 0.000 0.908 92 S CB 0.169 63.382 63.200 0.022 0.000 0.781 92 S HN -0.587 7.428 8.310 -0.138 0.212 0.519 93 G N 0.949 109.707 108.800 -0.069 0.000 2.162 93 G HA2 -0.369 3.555 3.960 -0.061 0.000 0.260 93 G HA3 -0.369 3.574 3.960 -0.030 0.000 0.260 93 G C -0.085 174.769 174.900 -0.076 0.000 0.976 93 G CA 1.045 46.111 45.100 -0.058 0.000 0.655 93 G HN -0.350 7.710 8.290 -0.095 0.173 0.533 94 L N -5.830 115.317 121.223 -0.126 0.000 2.590 94 L HA 0.441 4.727 4.340 -0.090 0.000 0.227 94 L C -1.003 175.758 176.870 -0.182 0.000 1.099 94 L CA 0.512 55.267 54.840 -0.142 0.000 0.872 94 L CB 0.505 42.464 42.059 -0.166 0.000 1.088 94 L HN -0.681 7.392 8.230 -0.161 0.061 0.479 95 L N 0.079 121.177 121.223 -0.208 0.000 2.356 95 L HA 0.391 4.627 4.340 -0.172 0.000 0.277 95 L C -0.278 176.509 176.870 -0.139 0.000 0.996 95 L CA -0.759 53.963 54.840 -0.197 0.000 0.822 95 L CB 2.906 44.798 42.059 -0.278 0.000 1.256 95 L HN -0.833 7.228 8.230 -0.208 0.045 0.413 96 L N 2.790 123.950 121.223 -0.105 0.000 2.131 96 L HA 0.075 4.373 4.340 -0.071 0.000 0.206 96 L C -0.057 176.771 176.870 -0.070 0.000 1.087 96 L CA 1.892 56.687 54.840 -0.075 0.000 0.767 96 L CB 0.190 42.215 42.059 -0.057 0.000 0.917 96 L HN 0.485 8.652 8.230 -0.104 0.000 0.441 97 Q N -3.579 116.175 119.800 -0.077 0.000 2.391 97 Q HA 0.164 4.469 4.340 -0.058 0.000 0.279 97 Q C -2.192 173.764 176.000 -0.074 0.000 1.028 97 Q CA -1.356 54.410 55.803 -0.062 0.000 0.836 97 Q CB 2.838 31.552 28.738 -0.039 0.000 1.414 97 Q HN -0.499 7.717 8.270 -0.089 0.000 0.397 98 N N 1.929 120.593 118.700 -0.060 0.000 2.405 98 N HA 0.134 4.818 4.740 -0.094 0.000 0.260 98 N C -0.499 175.007 175.510 -0.007 0.000 1.152 98 N CA -0.699 52.319 53.050 -0.054 0.000 0.948 98 N CB 0.375 38.835 38.487 -0.046 0.000 1.111 98 N HN 0.270 8.622 8.380 -0.046 0.000 0.485 99 P HA -0.027 4.391 4.420 -0.004 0.000 0.225 99 P C 0.606 177.931 177.300 0.041 0.000 1.148 99 P CA 1.893 64.992 63.100 -0.001 0.000 0.779 99 P CB 0.238 31.923 31.700 -0.025 0.000 0.780 100 T N -3.933 110.674 114.554 0.089 0.000 2.915 100 T HA -0.243 4.208 4.350 0.167 0.000 0.269 100 T C 1.606 176.407 174.700 0.168 0.000 1.071 100 T CA 3.248 65.457 62.100 0.182 0.000 1.132 100 T CB -0.875 68.186 68.868 0.321 0.000 0.878 100 T HN 0.230 8.456 8.240 0.069 0.056 0.479 101 E N 0.115 120.392 120.200 0.129 0.000 2.358 101 E HA -0.081 4.325 4.350 0.093 0.000 0.195 101 E C 0.419 177.051 176.600 0.053 0.000 1.010 101 E CA 0.771 57.226 56.400 0.092 0.000 0.856 101 E CB -0.716 29.035 29.700 0.085 0.000 0.795 101 E HN -0.244 8.027 8.360 0.111 0.156 0.504 102 A N -2.221 120.626 122.820 0.044 0.000 2.348 102 A HA 0.148 4.480 4.320 0.020 0.000 0.224 102 A C -0.652 176.946 177.584 0.024 0.000 1.227 102 A CA -0.237 51.815 52.037 0.024 0.000 0.885 102 A CB 0.933 19.940 19.000 0.012 0.000 0.933 102 A HN -0.591 7.435 8.150 0.051 0.154 0.506 103 A N -0.734 122.111 122.820 0.042 0.000 2.246 103 A HA 0.145 4.479 4.320 0.024 0.000 0.291 103 A C -1.027 176.577 177.584 0.033 0.000 1.103 103 A CA -0.351 51.712 52.037 0.042 0.000 0.844 103 A CB 1.412 20.454 19.000 0.071 0.000 1.136 103 A HN -0.874 7.131 8.150 0.061 0.182 0.500 104 K N 0.460 120.878 120.400 0.031 0.000 2.432 104 K HA 0.390 4.703 4.320 -0.012 0.000 0.226 104 K C -2.129 174.464 176.600 -0.012 0.000 1.057 104 K CA -2.198 54.091 56.287 0.003 0.000 1.034 104 K CB -0.230 32.270 32.500 0.001 0.000 1.561 104 K HN 0.361 8.636 8.250 0.041 0.000 0.492 105 P HA 0.392 4.670 4.420 -0.237 0.000 0.287 105 P C -2.561 174.498 177.300 -0.401 0.000 1.290 105 P CA -2.584 60.304 63.100 -0.353 0.000 0.889 105 P CB -0.486 30.788 31.700 -0.712 0.000 1.190 106 P HA -0.031 4.284 4.420 -0.175 0.000 0.266 106 P C -1.386 175.807 177.300 -0.177 0.000 1.195 106 P CA -0.231 62.704 63.100 -0.276 0.000 0.768 106 P CB 0.743 32.286 31.700 -0.262 0.000 0.838 107 R N 3.477 123.941 120.500 -0.060 0.000 2.296 107 R HA -0.144 4.201 4.340 0.009 0.000 0.323 107 R C -0.872 175.494 176.300 0.110 0.000 1.067 107 R CA 0.604 56.711 56.100 0.011 0.000 0.946 107 R CB -0.213 30.084 30.300 -0.005 0.000 0.991 107 R HN 0.170 8.403 8.270 -0.062 0.000 0.448 108 H N 6.896 125.969 119.070 0.005 0.000 3.163 108 H HA 0.191 4.735 4.556 -0.020 0.000 0.322 108 H C -2.686 172.602 175.328 -0.067 0.000 1.047 108 H CA -1.772 54.268 56.048 -0.013 0.000 1.418 108 H CB 2.559 32.326 29.762 0.009 0.000 2.016 108 H HN 0.130 8.486 8.280 0.126 0.000 0.454 109 P HA 0.057 4.284 4.420 -0.322 0.000 0.273 109 P C -1.314 175.611 177.300 -0.625 0.000 1.250 109 P CA -0.748 62.074 63.100 -0.463 0.000 0.793 109 P CB 0.885 32.395 31.700 -0.317 0.000 1.011 110 L N 0.174 121.100 121.223 -0.496 0.000 2.305 110 L HA 0.090 4.170 4.340 -0.433 0.000 0.281 110 L C 1.080 177.637 176.870 -0.520 0.000 1.085 110 L CA -1.585 52.916 54.840 -0.564 0.000 0.813 110 L CB -0.729 40.878 42.059 -0.753 0.000 1.157 110 L HN 0.009 7.985 8.230 -0.423 0.000 0.436 111 E N -0.230 119.828 120.200 -0.235 0.000 2.427 111 E HA -0.221 4.165 4.350 0.060 0.000 0.196 111 E C -0.159 176.493 176.600 0.087 0.000 1.028 111 E CA 0.372 56.791 56.400 0.031 0.000 0.864 111 E CB 0.232 30.059 29.700 0.212 0.000 0.813 111 E HN 0.509 8.767 8.360 -0.170 0.000 0.514 112 H N -2.708 116.319 119.070 -0.072 0.000 4.746 112 H HA -0.371 4.150 4.556 -0.307 -0.150 0.248 112 H C -0.921 174.281 175.328 -0.211 0.000 0.567 112 H CA 0.630 56.557 56.048 -0.201 0.000 0.788 112 H CB -0.878 28.788 29.762 -0.161 0.000 0.953 112 H HN -0.656 7.431 8.280 -0.360 -0.023 0.306 113 H N 1.302 120.398 119.070 0.043 0.000 3.289 113 H HA -0.048 4.641 4.556 0.015 -0.124 0.248 113 H C 0.192 175.433 175.328 -0.145 0.000 1.175 113 H CA 0.444 56.477 56.048 -0.025 0.000 1.496 113 H CB -0.720 29.040 29.762 -0.003 0.000 1.571 113 H HN 0.152 8.448 8.280 0.028 0.000 0.495 114 H N 6.675 125.778 119.070 0.056 0.000 2.820 114 H HA 0.114 4.677 4.556 0.011 0.000 0.278 114 H C -1.503 173.745 175.328 -0.134 0.000 1.142 114 H CA 0.116 56.153 56.048 -0.018 0.000 1.346 114 H CB -0.643 29.100 29.762 -0.031 0.000 1.438 114 H HN -0.371 8.019 8.280 0.183 0.000 0.473 115 H N 4.403 123.403 119.070 -0.117 0.000 2.797 115 H HA 0.019 4.256 4.556 -0.532 0.000 0.327 115 H C -1.672 173.645 175.328 -0.018 0.000 1.268 115 H CA 0.677 56.605 56.048 -0.201 0.000 1.882 115 H CB 1.994 31.721 29.762 -0.057 0.000 1.611 115 H HN 0.178 8.527 8.280 0.115 0.000 0.725 116 H N -4.390 114.402 119.070 -0.463 0.000 2.885 116 H HA 0.136 4.570 4.556 -0.324 -0.072 0.243 116 H C -2.399 172.705 175.328 -0.373 0.000 1.369 116 H CA -0.382 55.391 56.048 -0.459 0.000 1.353 116 H CB 1.305 30.852 29.762 -0.359 0.000 1.815 116 H HN -0.238 7.944 8.280 -0.163 0.000 0.444 117 H N 0.000 118.643 119.070 -0.712 0.000 2.539 117 H HA 0.000 4.711 4.556 -0.168 -0.256 0.296 117 H CA 0.000 55.825 56.048 -0.372 0.000 1.023 117 H CB 0.000 29.555 29.762 -0.346 0.000 1.292 117 H HN 0.000 7.477 8.280 -1.338 0.000 0.496