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 2ns1_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMKLVTVIIK PFKLEDVREA LSSIGIQGLT VTEVKGFGRQ KGHAELYRGA DATA SEQUENCE EFSVNFLPKV KIDVAIADDQ LDEVIDIVSK AAYTGKIGDG KIFVAELQRV DATA SEQUENCE IRIRTGEADE AAL 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 0 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.006 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 M N 2.714 122.318 119.600 0.007 0.000 2.363 1 M HA 0.651 5.131 4.480 0.000 0.000 0.343 1 M C -0.485 175.821 176.300 0.010 0.000 1.165 1 M CA -0.110 55.194 55.300 0.008 0.000 1.046 1 M CB 1.352 33.956 32.600 0.007 0.000 1.648 1 M HN 0.098 8.388 8.290 -0.000 0.000 0.452 2 K N 2.198 122.605 120.400 0.012 0.000 2.318 2 K HA 0.596 4.916 4.320 0.000 0.000 0.249 2 K C -1.353 175.258 176.600 0.019 0.000 0.942 2 K CA -0.941 55.356 56.287 0.017 0.000 0.808 2 K CB 2.625 35.136 32.500 0.018 0.000 1.189 2 K HN 0.565 8.815 8.250 -0.000 0.000 0.428 3 L N 2.388 123.626 121.223 0.025 0.000 2.265 3 L HA 0.311 4.651 4.340 0.000 0.000 0.289 3 L C -1.052 175.844 176.870 0.043 0.000 1.033 3 L CA -0.582 54.276 54.840 0.030 0.000 0.814 3 L CB 1.374 43.452 42.059 0.031 0.000 1.203 3 L HN 0.294 8.524 8.230 -0.000 0.000 0.423 4 V N 4.460 124.395 119.914 0.036 0.000 2.370 4 V HA 0.476 4.596 4.120 0.000 0.000 0.279 4 V C 0.227 176.344 176.094 0.039 0.000 1.029 4 V CA -0.398 61.925 62.300 0.038 0.000 0.870 4 V CB 1.408 33.241 31.823 0.017 0.000 0.984 4 V HN 0.836 9.026 8.190 -0.000 0.000 0.451 5 T N 4.818 119.411 114.554 0.066 0.000 2.794 5 T HA 0.634 4.984 4.350 0.000 0.000 0.280 5 T C -0.418 174.248 174.700 -0.055 0.000 0.987 5 T CA -0.379 61.757 62.100 0.060 0.000 0.993 5 T CB 1.581 70.571 68.868 0.204 0.000 0.939 5 T HN 0.368 8.608 8.240 -0.000 0.000 0.449 6 V N 4.623 124.491 119.914 -0.077 0.000 2.531 6 V HA 0.510 4.630 4.120 0.000 0.000 0.301 6 V C -0.437 175.581 176.094 -0.127 0.000 1.034 6 V CA -0.840 61.374 62.300 -0.143 0.000 0.865 6 V CB 1.633 33.400 31.823 -0.094 0.000 0.995 6 V HN 0.813 9.003 8.190 -0.000 0.000 0.424 7 I N 6.628 127.089 120.570 -0.181 0.000 2.330 7 I HA 0.612 4.782 4.170 0.000 0.000 0.289 7 I C -0.265 175.779 176.117 -0.123 0.000 1.001 7 I CA -0.274 60.956 61.300 -0.117 0.000 1.193 7 I CB 1.125 39.072 38.000 -0.089 0.000 1.345 7 I HN 0.644 8.854 8.210 -0.000 0.000 0.461 8 I N 2.052 122.554 120.570 -0.113 0.000 3.174 8 I HA 0.547 4.717 4.170 0.000 0.000 0.313 8 I C -0.686 175.321 176.117 -0.185 0.000 1.155 8 I CA -1.354 59.858 61.300 -0.147 0.000 0.977 8 I CB 1.601 39.514 38.000 -0.146 0.000 1.248 8 I HN 0.262 8.472 8.210 -0.000 0.000 0.453 9 K N 2.346 122.570 120.400 -0.293 0.000 2.412 9 K HA 0.202 4.522 4.320 0.000 0.000 0.281 9 K C -1.851 174.480 176.600 -0.448 0.000 1.027 9 K CA -1.034 54.984 56.287 -0.447 0.000 0.989 9 K CB 0.614 32.622 32.500 -0.821 0.000 0.935 9 K HN 0.387 8.637 8.250 -0.000 0.000 0.475 10 P HA -0.190 4.230 4.420 -0.000 0.000 0.218 10 P C 0.683 177.931 177.300 -0.087 0.000 1.148 10 P CA 1.204 64.228 63.100 -0.127 0.000 0.822 10 P CB -0.022 31.666 31.700 -0.019 0.000 0.784 11 F N -1.394 118.553 119.950 -0.005 0.000 2.604 11 F HA 0.111 4.638 4.527 0.000 0.000 0.298 11 F C 1.352 177.149 175.800 -0.005 0.000 1.131 11 F CA 0.551 58.548 58.000 -0.005 0.000 1.457 11 F CB -0.957 38.039 39.000 -0.007 0.000 1.095 11 F HN -0.260 8.040 8.300 -0.000 0.000 0.574 12 K N 0.953 121.224 120.400 -0.215 0.000 2.444 12 K HA 0.109 4.429 4.320 0.000 0.000 0.193 12 K C 1.810 178.386 176.600 -0.041 0.000 1.024 12 K CA 0.154 56.389 56.287 -0.087 0.000 1.077 12 K CB -0.329 32.060 32.500 -0.185 0.000 0.833 12 K HN 0.354 8.604 8.250 -0.000 0.000 0.517 13 L N 1.991 123.190 121.223 -0.040 0.000 2.012 13 L HA -0.187 4.153 4.340 0.000 0.000 0.210 13 L C 2.248 179.119 176.870 0.002 0.000 1.073 13 L CA 2.033 56.859 54.840 -0.023 0.000 0.748 13 L CB -0.505 41.543 42.059 -0.017 0.000 0.891 13 L HN 0.124 8.354 8.230 -0.000 0.000 0.431 14 E N -0.333 119.880 120.200 0.022 0.000 2.051 14 E HA -0.226 4.124 4.350 0.000 0.000 0.192 14 E C 1.873 178.488 176.600 0.024 0.000 0.991 14 E CA 1.721 58.136 56.400 0.025 0.000 0.799 14 E CB -0.273 29.448 29.700 0.036 0.000 0.748 14 E HN 0.537 8.897 8.360 -0.000 0.000 0.449 15 D N -0.377 120.044 120.400 0.034 0.000 2.116 15 D HA -0.154 4.486 4.640 0.000 0.000 0.193 15 D C 2.022 178.334 176.300 0.019 0.000 0.998 15 D CA 1.491 55.511 54.000 0.033 0.000 0.836 15 D CB -0.335 40.496 40.800 0.050 0.000 0.951 15 D HN 0.143 8.513 8.370 -0.000 0.000 0.449 16 V N 0.843 120.762 119.914 0.008 0.000 2.343 16 V HA -0.208 3.912 4.120 0.000 0.000 0.247 16 V C 2.493 178.587 176.094 -0.000 0.000 1.051 16 V CA 1.469 63.768 62.300 -0.001 0.000 1.036 16 V CB -0.350 31.463 31.823 -0.017 0.000 0.654 16 V HN 0.135 8.325 8.190 -0.000 0.000 0.451 17 R N -0.205 120.296 120.500 0.001 0.000 2.073 17 R HA -0.149 4.191 4.340 0.000 0.000 0.234 17 R C 2.370 178.673 176.300 0.005 0.000 1.134 17 R CA 1.630 57.731 56.100 0.002 0.000 0.952 17 R CB -0.286 30.016 30.300 0.004 0.000 0.850 17 R HN 0.612 8.882 8.270 -0.000 0.000 0.433 18 E N 0.354 120.559 120.200 0.009 0.000 2.077 18 E HA -0.175 4.175 4.350 0.000 0.000 0.193 18 E C 2.054 178.659 176.600 0.008 0.000 0.989 18 E CA 1.141 57.547 56.400 0.010 0.000 0.800 18 E CB -0.103 29.605 29.700 0.013 0.000 0.746 18 E HN 0.338 8.698 8.360 -0.000 0.000 0.452 19 A N 1.405 124.230 122.820 0.008 0.000 1.908 19 A HA -0.172 4.148 4.320 0.000 0.000 0.218 19 A C 2.244 179.829 177.584 0.003 0.000 1.181 19 A CA 1.138 53.179 52.037 0.006 0.000 0.627 19 A CB -0.656 18.348 19.000 0.007 0.000 0.818 19 A HN 0.123 8.273 8.150 -0.000 0.000 0.445 20 L N 0.292 121.516 121.223 0.002 0.000 2.056 20 L HA -0.173 4.167 4.340 0.000 0.000 0.207 20 L C 2.995 179.866 176.870 0.002 0.000 1.078 20 L CA 1.527 56.368 54.840 0.001 0.000 0.749 20 L CB -0.511 41.547 42.059 -0.001 0.000 0.901 20 L HN 0.547 8.777 8.230 -0.000 0.000 0.433 21 S N -0.579 115.123 115.700 0.003 0.000 2.382 21 S HA -0.206 4.264 4.470 0.000 0.000 0.228 21 S C 2.124 176.725 174.600 0.003 0.000 1.027 21 S CA 1.220 59.422 58.200 0.003 0.000 0.991 21 S CB -0.794 62.408 63.200 0.004 0.000 0.823 21 S HN 0.561 8.871 8.310 -0.000 0.000 0.469 22 S N 2.851 118.553 115.700 0.003 0.000 2.440 22 S HA -0.078 4.392 4.470 0.000 0.000 0.238 22 S C 1.556 176.157 174.600 0.002 0.000 1.010 22 S CA 1.039 59.241 58.200 0.003 0.000 0.972 22 S CB -1.020 62.182 63.200 0.004 0.000 0.774 22 S HN 0.860 9.170 8.310 -0.000 0.000 0.501 23 I N -3.356 117.215 120.570 0.001 0.000 3.889 23 I HA 0.640 4.810 4.170 0.000 0.000 0.332 23 I C 1.022 177.140 176.117 0.001 0.000 1.493 23 I CA -0.072 61.229 61.300 0.001 0.000 1.158 23 I CB -0.166 37.834 38.000 0.000 0.000 1.117 23 I HN 0.293 8.503 8.210 -0.000 0.000 0.411 24 G N 2.413 111.214 108.800 0.002 0.000 2.149 24 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 24 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 24 G C -0.166 174.735 174.900 0.002 0.000 1.018 24 G CA 0.120 45.221 45.100 0.002 0.000 0.728 24 G HN 0.510 8.800 8.290 -0.000 0.000 0.508 25 I N 0.418 120.989 120.570 0.002 0.000 2.464 25 I HA 0.298 4.468 4.170 0.000 0.000 0.277 25 I C 0.954 177.072 176.117 0.002 0.000 1.040 25 I CA -0.575 60.726 61.300 0.002 0.000 1.153 25 I CB 1.336 39.337 38.000 0.001 0.000 1.274 25 I HN 0.115 8.325 8.210 -0.000 0.000 0.469 26 Q N 3.611 123.412 119.800 0.002 0.000 2.317 26 Q HA 0.208 4.548 4.340 0.000 0.000 0.220 26 Q C 1.020 177.021 176.000 0.002 0.000 0.873 26 Q CA -0.141 55.663 55.803 0.002 0.000 0.936 26 Q CB 1.501 30.240 28.738 0.002 0.000 1.105 26 Q HN 0.763 9.033 8.270 -0.000 0.000 0.520 27 G N 1.955 110.757 108.800 0.002 0.000 2.325 27 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 27 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 27 G C -0.599 174.302 174.900 0.002 0.000 1.134 27 G CA -0.184 44.917 45.100 0.002 0.000 0.876 27 G HN 0.120 8.410 8.290 -0.000 0.000 0.452 28 L N -0.623 120.601 121.223 0.002 0.000 3.020 28 L HA 0.818 5.158 4.340 0.000 0.000 0.273 28 L C -0.571 176.299 176.870 0.001 0.000 1.018 28 L CA -0.977 53.864 54.840 0.002 0.000 0.950 28 L CB 1.327 43.386 42.059 -0.000 0.000 1.510 28 L HN 0.303 8.533 8.230 -0.000 0.000 0.404 29 T N 0.426 114.981 114.554 0.002 0.000 2.861 29 T HA 0.806 5.156 4.350 0.000 0.000 0.287 29 T C -0.992 173.708 174.700 -0.000 0.000 1.003 29 T CA -0.566 61.535 62.100 0.001 0.000 0.977 29 T CB 2.022 70.892 68.868 0.003 0.000 0.996 29 T HN 0.565 8.805 8.240 -0.000 0.000 0.448 30 V N 3.019 122.932 119.914 -0.002 0.000 2.604 30 V HA 0.689 4.809 4.120 0.000 0.000 0.305 30 V C -0.166 175.924 176.094 -0.006 0.000 1.043 30 V CA -0.649 61.648 62.300 -0.006 0.000 0.888 30 V CB 2.243 34.061 31.823 -0.007 0.000 0.995 30 V HN 1.025 9.215 8.190 -0.000 0.000 0.429 31 T N 3.210 117.759 114.554 -0.008 0.000 2.861 31 T HA 0.416 4.766 4.350 0.000 0.000 0.287 31 T C -0.573 174.116 174.700 -0.018 0.000 1.003 31 T CA -0.669 61.425 62.100 -0.010 0.000 0.977 31 T CB 1.633 70.498 68.868 -0.005 0.000 0.996 31 T HN 0.680 8.920 8.240 -0.000 0.000 0.448 32 E N 1.911 122.096 120.200 -0.024 0.000 2.290 32 E HA 0.444 4.794 4.350 0.000 0.000 0.277 32 E C 0.072 176.641 176.600 -0.053 0.000 1.035 32 E CA -0.530 55.848 56.400 -0.036 0.000 0.873 32 E CB 0.841 30.519 29.700 -0.037 0.000 1.029 32 E HN 0.479 8.839 8.360 -0.000 0.000 0.419 33 V N 0.011 119.889 119.914 -0.060 0.000 3.141 33 V HA 0.595 4.715 4.120 0.000 0.000 0.312 33 V C -1.042 174.977 176.094 -0.126 0.000 1.157 33 V CA -1.220 61.036 62.300 -0.073 0.000 1.041 33 V CB 2.282 34.092 31.823 -0.021 0.000 1.071 33 V HN 0.356 8.546 8.190 -0.000 0.000 0.441 34 K N 1.290 121.593 120.400 -0.162 0.000 2.292 34 K HA 0.742 5.062 4.320 0.000 0.000 0.257 34 K C -0.111 176.449 176.600 -0.066 0.000 0.940 34 K CA -0.003 56.130 56.287 -0.257 0.000 0.811 34 K CB 1.799 33.901 32.500 -0.663 0.000 1.120 34 K HN 1.229 9.479 8.250 -0.000 0.000 0.428 35 G N 2.036 110.789 108.800 -0.077 0.000 2.416 35 G HA2 0.724 4.684 3.960 0.000 0.000 0.329 35 G HA3 0.724 4.684 3.960 0.000 0.000 0.329 35 G C -1.230 173.568 174.900 -0.170 0.000 1.173 35 G CA -0.492 44.606 45.100 -0.003 0.000 0.929 35 G HN 0.317 8.607 8.290 -0.000 0.000 0.475 36 F N 0.663 120.672 119.950 0.098 0.000 2.540 36 F HA 0.785 5.312 4.527 0.000 0.000 0.317 36 F C 0.762 176.602 175.800 0.066 0.000 1.104 36 F CA 0.065 58.120 58.000 0.090 0.000 0.913 36 F CB 2.860 41.912 39.000 0.086 0.000 1.170 36 F HN 0.889 9.189 8.300 -0.000 0.000 0.450 37 G N 1.946 110.872 108.800 0.209 0.000 2.512 37 G HA2 0.158 4.118 3.960 0.000 0.000 0.186 37 G HA3 0.158 4.118 3.960 0.000 0.000 0.186 37 G C 0.183 175.139 174.900 0.094 0.000 1.189 37 G CA -0.792 44.391 45.100 0.139 0.000 0.994 37 G HN 0.436 8.726 8.290 -0.000 0.000 0.506 38 R N 0.108 120.647 120.500 0.064 0.000 2.073 38 R HA 0.020 4.360 4.340 0.000 0.000 0.234 38 R C 1.422 177.739 176.300 0.029 0.000 1.134 38 R CA 1.013 57.138 56.100 0.042 0.000 0.952 38 R CB -0.188 30.131 30.300 0.031 0.000 0.850 38 R HN 0.461 8.731 8.270 -0.000 0.000 0.433 39 Q N 1.839 121.654 119.800 0.025 0.000 2.293 39 Q HA 0.080 4.420 4.340 0.000 0.000 0.263 39 Q C -1.023 174.984 176.000 0.013 0.000 1.002 39 Q CA 0.527 56.336 55.803 0.010 0.000 0.910 39 Q CB 0.688 29.429 28.738 0.005 0.000 1.185 39 Q HN 0.077 8.347 8.270 -0.000 0.000 0.401 40 K N 1.955 122.352 120.400 -0.005 0.000 2.385 40 K HA 0.490 4.810 4.320 0.000 0.000 0.248 40 K C -0.186 176.390 176.600 -0.039 0.000 0.955 40 K CA -0.921 55.362 56.287 -0.007 0.000 0.816 40 K CB 1.624 34.135 32.500 0.018 0.000 1.250 40 K HN 0.689 8.939 8.250 -0.000 0.000 0.434 41 G N 1.085 109.858 108.800 -0.046 0.000 2.544 41 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 41 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 41 G C -0.387 174.515 174.900 0.003 0.000 1.247 41 G CA -0.141 44.940 45.100 -0.032 0.000 0.840 41 G HN 0.485 8.775 8.290 -0.000 0.000 0.578 42 H N -0.106 118.924 119.070 -0.067 0.000 2.836 42 H HA 0.360 4.916 4.556 0.000 0.000 0.368 42 H C 1.153 176.460 175.328 -0.034 0.000 1.164 42 H CA 0.789 56.810 56.048 -0.045 0.000 1.425 42 H CB 0.582 30.313 29.762 -0.051 0.000 1.414 42 H HN 0.717 8.997 8.280 -0.000 0.000 0.614 43 A N 1.805 124.683 122.820 0.097 0.000 2.425 43 A HA 0.231 4.551 4.320 0.000 0.000 0.242 43 A C -0.028 177.590 177.584 0.056 0.000 1.077 43 A CA -0.266 51.815 52.037 0.075 0.000 0.781 43 A CB 0.135 19.163 19.000 0.046 0.000 1.020 43 A HN 0.806 8.956 8.150 -0.000 0.000 0.494 44 E N 0.195 120.441 120.200 0.077 0.000 2.288 44 E HA 0.646 4.996 4.350 0.000 0.000 0.268 44 E C -1.463 175.117 176.600 -0.034 0.000 0.885 44 E CA -0.501 55.877 56.400 -0.036 0.000 0.767 44 E CB 2.097 31.809 29.700 0.020 0.000 1.220 44 E HN 0.546 8.906 8.360 -0.000 0.000 0.427 45 L N 2.686 123.719 121.223 -0.318 0.000 2.410 45 L HA 0.489 4.829 4.340 0.000 0.000 0.270 45 L C -1.511 175.085 176.870 -0.457 0.000 0.983 45 L CA -0.901 53.816 54.840 -0.205 0.000 0.822 45 L CB 1.226 43.215 42.059 -0.116 0.000 1.285 45 L HN 0.588 8.818 8.230 -0.000 0.000 0.409 46 Y N 2.719 123.115 120.300 0.159 0.000 2.402 46 Y HA 0.494 5.044 4.550 0.000 0.000 0.325 46 Y C 0.534 176.488 175.900 0.091 0.000 1.009 46 Y CA -0.761 57.413 58.100 0.124 0.000 1.278 46 Y CB 1.454 40.015 38.460 0.169 0.000 1.105 46 Y HN 0.575 8.855 8.280 -0.000 0.000 0.476 47 R N 0.762 121.352 120.500 0.151 0.000 3.793 47 R HA -0.297 4.044 4.340 0.000 0.000 0.464 47 R C 1.681 178.023 176.300 0.070 0.000 0.241 47 R CA 1.629 57.786 56.100 0.094 0.000 1.464 47 R CB -1.424 28.935 30.300 0.099 0.000 0.954 47 R HN 0.908 9.178 8.270 -0.000 0.000 0.583 48 G N 0.196 109.033 108.800 0.061 0.000 2.598 48 G HA2 0.277 4.237 3.960 0.000 0.000 0.215 48 G HA3 0.277 4.237 3.960 0.000 0.000 0.215 48 G C 0.120 175.026 174.900 0.011 0.000 1.131 48 G CA 0.557 45.674 45.100 0.028 0.000 0.785 48 G HN 0.720 9.010 8.290 -0.000 0.000 0.539 49 A N 0.267 123.121 122.820 0.056 0.000 2.289 49 A HA 0.630 4.950 4.320 0.000 0.000 0.298 49 A C -0.209 177.320 177.584 -0.091 0.000 1.208 49 A CA -0.472 51.547 52.037 -0.031 0.000 0.845 49 A CB 0.643 19.724 19.000 0.135 0.000 1.125 49 A HN 0.283 8.433 8.150 -0.000 0.000 0.517 50 E N 1.989 121.985 120.200 -0.341 0.000 2.199 50 E HA 0.617 4.967 4.350 0.000 0.000 0.269 50 E C -1.884 174.397 176.600 -0.531 0.000 0.899 50 E CA -0.436 55.816 56.400 -0.247 0.000 0.772 50 E CB 0.894 30.509 29.700 -0.142 0.000 1.155 50 E HN 0.492 8.852 8.360 -0.000 0.000 0.408 51 F N 2.889 122.881 119.950 0.070 0.000 2.500 51 F HA 0.184 4.711 4.527 0.000 0.000 0.349 51 F C 0.921 176.750 175.800 0.048 0.000 1.127 51 F CA -0.587 57.460 58.000 0.080 0.000 0.998 51 F CB 2.014 41.092 39.000 0.129 0.000 1.237 51 F HN 0.504 8.804 8.300 -0.000 0.000 0.439 52 S N 0.180 115.969 115.700 0.148 0.000 2.517 52 S HA 0.222 4.692 4.470 0.000 0.000 0.214 52 S C 0.137 174.802 174.600 0.108 0.000 0.991 52 S CA -0.118 58.138 58.200 0.094 0.000 0.906 52 S CB 0.146 63.373 63.200 0.045 0.000 0.789 52 S HN 0.201 8.511 8.310 -0.000 0.000 0.513 53 V N 3.523 123.531 119.914 0.157 0.000 2.357 53 V HA 0.540 4.660 4.120 0.000 0.000 0.284 53 V C -0.909 175.296 176.094 0.185 0.000 1.018 53 V CA -0.746 61.657 62.300 0.172 0.000 0.841 53 V CB 0.974 32.914 31.823 0.196 0.000 0.991 53 V HN 0.370 8.560 8.190 -0.000 0.000 0.437 54 N N 3.582 122.339 118.700 0.095 0.000 2.235 54 N HA 0.495 5.235 4.740 0.000 0.000 0.293 54 N C -0.496 174.881 175.510 -0.222 0.000 1.083 54 N CA -0.529 52.484 53.050 -0.062 0.000 0.801 54 N CB 2.711 41.091 38.487 -0.178 0.000 1.559 54 N HN 0.571 8.951 8.380 -0.000 0.000 0.472 55 F N 0.007 119.766 119.950 -0.319 0.000 2.485 55 F HA 0.516 5.043 4.527 0.000 0.000 0.327 55 F C -0.350 175.225 175.800 -0.374 0.000 1.203 55 F CA -0.658 56.873 58.000 -0.782 0.000 1.295 55 F CB 0.419 38.960 39.000 -0.765 0.000 1.191 55 F HN 0.189 8.489 8.300 -0.000 0.000 0.588 56 L N 2.661 123.873 121.223 -0.017 0.000 2.329 56 L HA 0.453 4.793 4.340 0.000 0.000 0.279 56 L C -2.203 174.829 176.870 0.270 0.000 1.014 56 L CA -2.382 52.518 54.840 0.100 0.000 0.814 56 L CB 1.907 43.967 42.059 0.002 0.000 1.257 56 L HN 0.488 8.718 8.230 -0.000 0.000 0.424 57 P HA 0.139 4.559 4.420 -0.000 0.000 0.268 57 P C -1.205 176.120 177.300 0.042 0.000 1.204 57 P CA -0.168 63.022 63.100 0.151 0.000 0.768 57 P CB 1.050 32.842 31.700 0.153 0.000 0.842 58 K N 1.261 121.658 120.400 -0.006 0.000 2.466 58 K HA 0.553 4.873 4.320 0.000 0.000 0.260 58 K C -0.678 175.897 176.600 -0.040 0.000 1.011 58 K CA -0.971 55.295 56.287 -0.035 0.000 0.871 58 K CB 2.357 34.838 32.500 -0.032 0.000 1.404 58 K HN 0.335 8.585 8.250 -0.000 0.000 0.450 59 V N -1.793 118.088 119.914 -0.055 0.000 2.555 59 V HA 0.624 4.744 4.120 0.000 0.000 0.302 59 V C -0.456 175.613 176.094 -0.042 0.000 1.038 59 V CA -0.847 61.426 62.300 -0.045 0.000 0.887 59 V CB 1.746 33.541 31.823 -0.046 0.000 0.991 59 V HN 0.703 8.893 8.190 -0.000 0.000 0.434 60 K N 4.563 124.948 120.400 -0.025 0.000 2.307 60 K HA 0.683 5.003 4.320 0.000 0.000 0.263 60 K C -1.243 175.350 176.600 -0.012 0.000 0.973 60 K CA -0.733 55.546 56.287 -0.014 0.000 0.846 60 K CB 1.521 34.028 32.500 0.011 0.000 1.100 60 K HN 0.862 9.112 8.250 -0.000 0.000 0.438 61 I N 3.501 124.060 120.570 -0.018 0.000 2.359 61 I HA 0.217 4.387 4.170 0.000 0.000 0.294 61 I C -0.424 175.693 176.117 0.001 0.000 0.987 61 I CA -0.701 60.592 61.300 -0.012 0.000 1.225 61 I CB 1.511 39.498 38.000 -0.022 0.000 1.366 61 I HN 0.515 8.725 8.210 -0.000 0.000 0.466 62 D N 6.026 126.430 120.400 0.008 0.000 2.408 62 D HA 0.394 5.034 4.640 0.000 0.000 0.243 62 D C -1.056 175.251 176.300 0.011 0.000 1.075 62 D CA -0.101 53.909 54.000 0.017 0.000 0.832 62 D CB 3.014 43.827 40.800 0.022 0.000 1.162 62 D HN 0.156 8.526 8.370 -0.000 0.000 0.515 63 V N 1.584 121.505 119.914 0.012 0.000 2.569 63 V HA 0.629 4.749 4.120 0.000 0.000 0.301 63 V C -0.900 175.201 176.094 0.011 0.000 1.044 63 V CA -0.558 61.747 62.300 0.008 0.000 0.874 63 V CB 1.550 33.375 31.823 0.004 0.000 1.002 63 V HN 0.633 8.823 8.190 -0.000 0.000 0.424 64 A N 8.058 130.884 122.820 0.010 0.000 2.366 64 A HA 0.851 5.171 4.320 0.000 0.000 0.272 64 A C -0.246 177.343 177.584 0.008 0.000 1.135 64 A CA -0.190 51.853 52.037 0.010 0.000 0.804 64 A CB 0.192 19.198 19.000 0.009 0.000 1.064 64 A HN 1.490 9.640 8.150 -0.000 0.000 0.499 65 I N -1.458 119.118 120.570 0.009 0.000 3.191 65 I HA 0.853 5.023 4.170 0.000 0.000 0.313 65 I C 0.031 176.152 176.117 0.007 0.000 1.193 65 I CA -1.364 59.940 61.300 0.007 0.000 0.968 65 I CB 1.914 39.918 38.000 0.007 0.000 1.262 65 I HN 0.636 8.846 8.210 -0.000 0.000 0.456 66 A N 1.450 124.274 122.820 0.006 0.000 2.322 66 A HA 0.231 4.551 4.320 0.000 0.000 0.269 66 A C 0.649 178.236 177.584 0.006 0.000 1.094 66 A CA 0.021 52.061 52.037 0.006 0.000 0.807 66 A CB 0.539 19.541 19.000 0.004 0.000 1.047 66 A HN 0.909 9.059 8.150 -0.000 0.000 0.487 67 D N 0.230 120.634 120.400 0.006 0.000 2.182 67 D HA -0.150 4.490 4.640 0.000 0.000 0.201 67 D C 0.841 177.144 176.300 0.006 0.000 0.986 67 D CA 1.780 55.784 54.000 0.007 0.000 0.847 67 D CB 0.073 40.877 40.800 0.007 0.000 0.942 67 D HN 0.556 8.926 8.370 -0.000 0.000 0.467 68 D N -0.313 120.089 120.400 0.004 0.000 2.348 68 D HA -0.068 4.572 4.640 0.000 0.000 0.216 68 D C 1.522 177.823 176.300 0.003 0.000 0.970 68 D CA 0.447 54.449 54.000 0.003 0.000 0.889 68 D CB 0.007 40.809 40.800 0.003 0.000 0.912 68 D HN 0.495 8.865 8.370 -0.000 0.000 0.524 69 Q N -0.228 119.574 119.800 0.003 0.000 2.384 69 Q HA 0.066 4.406 4.340 0.000 0.000 0.207 69 Q C 1.848 177.850 176.000 0.003 0.000 0.904 69 Q CA -0.230 55.574 55.803 0.003 0.000 0.933 69 Q CB 0.397 29.136 28.738 0.003 0.000 1.077 69 Q HN 0.097 8.367 8.270 -0.000 0.000 0.522 70 L N 1.629 122.855 121.223 0.005 0.000 1.989 70 L HA -0.216 4.124 4.340 0.000 0.000 0.211 70 L C 1.478 178.350 176.870 0.004 0.000 1.071 70 L CA 2.058 56.901 54.840 0.006 0.000 0.749 70 L CB -0.456 41.609 42.059 0.009 0.000 0.890 70 L HN 0.103 8.333 8.230 -0.000 0.000 0.431 71 D N -0.576 119.826 120.400 0.003 0.000 2.117 71 D HA -0.235 4.405 4.640 0.000 0.000 0.197 71 D C 2.077 178.376 176.300 -0.002 0.000 0.987 71 D CA 1.530 55.530 54.000 0.001 0.000 0.829 71 D CB 0.001 40.801 40.800 0.000 0.000 0.961 71 D HN 0.602 8.972 8.370 -0.000 0.000 0.460 72 E N 0.495 120.693 120.200 -0.002 0.000 2.077 72 E HA -0.130 4.220 4.350 0.000 0.000 0.193 72 E C 2.140 178.738 176.600 -0.004 0.000 0.989 72 E CA 0.640 57.038 56.400 -0.003 0.000 0.800 72 E CB 0.190 29.889 29.700 -0.002 0.000 0.746 72 E HN -0.027 8.333 8.360 -0.000 0.000 0.452 73 V N 1.327 121.240 119.914 -0.003 0.000 2.255 73 V HA -0.297 3.823 4.120 0.000 0.000 0.247 73 V C 2.405 178.495 176.094 -0.007 0.000 1.051 73 V CA 1.893 64.191 62.300 -0.004 0.000 1.018 73 V CB -0.434 31.388 31.823 -0.002 0.000 0.641 73 V HN 0.352 8.542 8.190 -0.000 0.000 0.445 74 I N 0.125 120.691 120.570 -0.006 0.000 2.118 74 I HA -0.294 3.876 4.170 0.000 0.000 0.241 74 I C 2.335 178.445 176.117 -0.011 0.000 1.070 74 I CA 1.906 63.200 61.300 -0.010 0.000 1.327 74 I CB -0.547 37.450 38.000 -0.005 0.000 1.034 74 I HN 0.351 8.562 8.210 -0.000 0.000 0.405 75 D N 0.866 121.259 120.400 -0.011 0.000 2.097 75 D HA -0.158 4.482 4.640 0.000 0.000 0.195 75 D C 2.139 178.431 176.300 -0.013 0.000 0.989 75 D CA 1.767 55.758 54.000 -0.015 0.000 0.827 75 D CB -0.351 40.440 40.800 -0.015 0.000 0.966 75 D HN 0.547 8.917 8.370 -0.000 0.000 0.456 76 I N -1.522 119.042 120.570 -0.009 0.000 2.394 76 I HA -0.151 4.019 4.170 0.000 0.000 0.251 76 I C 2.103 178.218 176.117 -0.002 0.000 1.136 76 I CA 0.781 62.078 61.300 -0.005 0.000 1.425 76 I CB -0.348 37.650 38.000 -0.003 0.000 1.079 76 I HN -0.205 8.005 8.210 -0.000 0.000 0.425 77 V N 1.208 121.118 119.914 -0.006 0.000 2.379 77 V HA -0.191 3.929 4.120 0.000 0.000 0.245 77 V C 2.766 178.861 176.094 0.000 0.000 1.044 77 V CA 2.145 64.441 62.300 -0.008 0.000 1.036 77 V CB -0.620 31.191 31.823 -0.019 0.000 0.664 77 V HN 0.484 8.674 8.190 -0.000 0.000 0.453 78 S N -0.315 115.385 115.700 -0.000 0.000 2.365 78 S HA -0.227 4.243 4.470 0.000 0.000 0.225 78 S C 2.078 176.706 174.600 0.046 0.000 1.039 78 S CA 1.408 59.619 58.200 0.017 0.000 1.033 78 S CB -0.301 62.899 63.200 0.000 0.000 0.887 78 S HN 0.448 8.758 8.310 -0.000 0.000 0.447 79 K N 1.506 121.914 120.400 0.013 0.000 2.026 79 K HA 0.034 4.354 4.320 0.000 0.000 0.208 79 K C 2.371 179.015 176.600 0.073 0.000 1.048 79 K CA 1.338 57.633 56.287 0.015 0.000 0.929 79 K CB -0.735 31.756 32.500 -0.015 0.000 0.713 79 K HN 0.376 8.626 8.250 -0.000 0.000 0.439 80 A N 1.022 123.871 122.820 0.049 0.000 1.969 80 A HA -0.028 4.292 4.320 0.000 0.000 0.218 80 A C 2.210 179.829 177.584 0.059 0.000 1.169 80 A CA 1.830 53.898 52.037 0.051 0.000 0.635 80 A CB -0.330 18.685 19.000 0.026 0.000 0.810 80 A HN 0.310 8.460 8.150 -0.000 0.000 0.445 81 A N -2.104 120.746 122.820 0.049 0.000 2.178 81 A HA 0.262 4.582 4.320 0.000 0.000 0.211 81 A C 0.787 178.398 177.584 0.045 0.000 1.157 81 A CA -0.126 51.919 52.037 0.012 0.000 0.780 81 A CB -0.433 18.553 19.000 -0.024 0.000 0.828 81 A HN 0.538 8.688 8.150 -0.000 0.000 0.476 82 Y N 1.392 121.683 120.300 -0.014 0.000 2.442 82 Y HA 0.265 4.815 4.550 0.000 0.000 0.330 82 Y C 1.518 177.435 175.900 0.028 0.000 1.129 82 Y CA 0.989 59.089 58.100 -0.001 0.000 1.365 82 Y CB 0.978 39.439 38.460 0.002 0.000 1.233 82 Y HN 0.153 8.433 8.280 -0.000 0.000 0.529 83 T N 0.496 114.694 114.554 -0.594 0.000 2.969 83 T HA 0.310 4.660 4.350 0.000 0.000 0.258 83 T C 1.301 175.525 174.700 -0.794 0.000 0.962 83 T CA 0.456 62.270 62.100 -0.477 0.000 0.903 83 T CB -0.077 68.719 68.868 -0.119 0.000 1.177 83 T HN 1.309 9.549 8.240 -0.000 0.000 0.511 84 G N 1.907 109.973 108.800 -1.224 0.000 2.253 84 G HA2 -0.228 3.732 3.960 0.000 0.000 0.251 84 G HA3 -0.228 3.732 3.960 0.000 0.000 0.251 84 G C 0.013 174.769 174.900 -0.239 0.000 0.998 84 G CA 0.255 44.955 45.100 -0.665 0.000 0.621 84 G HN 0.721 9.011 8.290 -0.000 0.000 0.524 85 K N 0.699 120.979 120.400 -0.200 0.000 2.118 85 K HA 0.545 4.865 4.320 0.000 0.000 0.264 85 K C 0.824 177.382 176.600 -0.070 0.000 1.000 85 K CA -0.973 55.262 56.287 -0.087 0.000 0.929 85 K CB 1.151 33.624 32.500 -0.044 0.000 1.021 85 K HN 0.085 8.335 8.250 -0.000 0.000 0.463 86 I N 1.598 122.147 120.570 -0.034 0.000 2.775 86 I HA -0.063 4.107 4.170 0.000 0.000 0.290 86 I C 1.432 177.536 176.117 -0.022 0.000 1.203 86 I CA 1.213 62.500 61.300 -0.021 0.000 1.433 86 I CB -0.275 37.721 38.000 -0.007 0.000 1.354 86 I HN 1.078 9.288 8.210 -0.000 0.000 0.579 87 G N 4.811 113.596 108.800 -0.024 0.000 2.184 87 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 87 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 87 G C 0.643 175.507 174.900 -0.060 0.000 0.995 87 G CA 0.097 45.180 45.100 -0.028 0.000 0.651 87 G HN 0.509 8.799 8.290 -0.000 0.000 0.511 88 D N 0.745 121.100 120.400 -0.076 0.000 2.182 88 D HA 0.331 4.971 4.640 0.000 0.000 0.201 88 D C 1.907 178.150 176.300 -0.095 0.000 0.986 88 D CA 2.850 56.788 54.000 -0.104 0.000 0.847 88 D CB -0.133 40.605 40.800 -0.105 0.000 0.942 88 D HN 1.729 10.099 8.370 -0.000 0.000 0.467 89 G N -0.905 107.852 108.800 -0.072 0.000 2.447 89 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 89 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 89 G C -1.076 173.754 174.900 -0.117 0.000 1.261 89 G CA -0.616 44.431 45.100 -0.089 0.000 1.000 89 G HN 0.028 8.318 8.290 -0.000 0.000 0.515 90 K N -0.576 119.692 120.400 -0.219 0.000 2.435 90 K HA 0.727 5.047 4.320 0.000 0.000 0.251 90 K C -0.640 175.667 176.600 -0.489 0.000 0.954 90 K CA -0.727 55.347 56.287 -0.354 0.000 0.820 90 K CB 2.348 34.523 32.500 -0.543 0.000 1.292 90 K HN 0.589 8.839 8.250 -0.000 0.000 0.436 91 I N 2.009 122.329 120.570 -0.417 0.000 2.404 91 I HA 0.389 4.559 4.170 0.000 0.000 0.293 91 I C -0.837 175.072 176.117 -0.347 0.000 0.992 91 I CA -0.842 60.244 61.300 -0.356 0.000 1.149 91 I CB 0.754 38.671 38.000 -0.137 0.000 1.315 91 I HN 0.274 8.484 8.210 -0.000 0.000 0.446 92 F N 5.112 125.065 119.950 0.005 0.000 2.508 92 F HA 0.664 5.191 4.527 0.000 0.000 0.325 92 F C -0.088 175.714 175.800 0.004 0.000 1.090 92 F CA -1.174 56.829 58.000 0.005 0.000 0.945 92 F CB 1.769 40.771 39.000 0.005 0.000 1.156 92 F HN -0.051 8.249 8.300 -0.000 0.000 0.463 93 V N 1.856 121.890 119.914 0.201 0.000 2.638 93 V HA 0.908 5.028 4.120 0.000 0.000 0.306 93 V C -0.481 175.662 176.094 0.080 0.000 1.052 93 V CA -0.859 61.505 62.300 0.108 0.000 0.885 93 V CB 1.402 33.267 31.823 0.069 0.000 0.999 93 V HN 1.008 9.198 8.190 -0.000 0.000 0.424 94 A N 3.165 126.020 122.820 0.058 0.000 2.515 94 A HA 0.806 5.126 4.320 0.000 0.000 0.296 94 A C -0.591 177.007 177.584 0.025 0.000 1.094 94 A CA -0.742 51.314 52.037 0.033 0.000 0.718 94 A CB 1.388 20.403 19.000 0.025 0.000 1.307 94 A HN 0.745 8.895 8.150 -0.000 0.000 0.408 95 E N 0.518 120.727 120.200 0.015 0.000 2.354 95 E HA 0.345 4.695 4.350 0.000 0.000 0.269 95 E C -1.080 175.526 176.600 0.010 0.000 1.036 95 E CA -0.066 56.341 56.400 0.012 0.000 0.876 95 E CB 1.006 30.711 29.700 0.008 0.000 1.009 95 E HN 0.463 8.823 8.360 -0.000 0.000 0.416 96 L N 3.236 124.464 121.223 0.010 0.000 2.287 96 L HA 0.151 4.491 4.340 0.000 0.000 0.287 96 L C 1.443 178.316 176.870 0.005 0.000 1.022 96 L CA -0.287 54.557 54.840 0.008 0.000 0.814 96 L CB 1.314 43.379 42.059 0.009 0.000 1.217 96 L HN 0.504 8.734 8.230 -0.000 0.000 0.420 97 Q N 2.157 121.960 119.800 0.004 0.000 2.123 97 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 97 Q C 0.029 176.031 176.000 0.003 0.000 0.966 97 Q CA 1.041 56.846 55.803 0.003 0.000 0.845 97 Q CB 0.397 29.136 28.738 0.001 0.000 0.907 97 Q HN 0.507 8.777 8.270 -0.000 0.000 0.439 98 R N -0.740 119.761 120.500 0.003 0.000 2.626 98 R HA 0.479 4.819 4.340 0.000 0.000 0.274 98 R C -1.769 174.533 176.300 0.003 0.000 1.031 98 R CA -0.357 55.744 56.100 0.003 0.000 0.898 98 R CB 2.634 32.935 30.300 0.002 0.000 1.222 98 R HN -0.184 8.085 8.270 -0.000 0.000 0.455 99 V N 4.277 124.193 119.914 0.003 0.000 2.525 99 V HA 0.543 4.663 4.120 0.000 0.000 0.299 99 V C -0.679 175.417 176.094 0.003 0.000 1.034 99 V CA -0.564 61.738 62.300 0.004 0.000 0.863 99 V CB 1.771 33.597 31.823 0.004 0.000 0.999 99 V HN 0.583 8.773 8.190 -0.000 0.000 0.423 100 I N 4.097 124.668 120.570 0.002 0.000 2.509 100 I HA 0.556 4.726 4.170 0.000 0.000 0.293 100 I C 0.075 176.193 176.117 0.002 0.000 1.020 100 I CA -0.690 60.611 61.300 0.002 0.000 1.088 100 I CB 2.167 40.167 38.000 0.001 0.000 1.267 100 I HN 0.465 8.675 8.210 -0.000 0.000 0.430 101 R N 5.468 125.969 120.500 0.002 0.000 2.196 101 R HA 0.390 4.730 4.340 0.000 0.000 0.340 101 R C 0.747 177.047 176.300 0.001 0.000 1.043 101 R CA -0.227 55.874 56.100 0.002 0.000 0.883 101 R CB 0.647 30.948 30.300 0.002 0.000 1.078 101 R HN 0.719 8.989 8.270 -0.000 0.000 0.462 102 I N 3.572 124.143 120.570 0.001 0.000 2.208 102 I HA -0.340 3.830 4.170 0.000 0.000 0.245 102 I C 2.551 178.668 176.117 0.001 0.000 1.097 102 I CA 1.450 62.750 61.300 0.001 0.000 1.363 102 I CB -0.216 37.784 38.000 0.001 0.000 1.051 102 I HN 0.662 8.872 8.210 -0.000 0.000 0.413 103 R N 0.651 121.152 120.500 0.001 0.000 2.073 103 R HA -0.190 4.151 4.340 0.000 0.000 0.234 103 R C 2.178 178.478 176.300 0.001 0.000 1.134 103 R CA 2.307 58.407 56.100 0.001 0.000 0.952 103 R CB -0.218 30.082 30.300 0.001 0.000 0.850 103 R HN 0.500 8.770 8.270 -0.000 0.000 0.433 104 T N -4.879 109.675 114.554 0.001 0.000 2.990 104 T HA 0.269 4.619 4.350 0.000 0.000 0.250 104 T C 1.324 176.024 174.700 0.001 0.000 1.041 104 T CA 0.392 62.492 62.100 0.001 0.000 1.010 104 T CB 0.848 69.716 68.868 0.001 0.000 1.003 104 T HN 0.430 8.670 8.240 -0.000 0.000 0.499 105 G N 1.585 110.385 108.800 0.001 0.000 2.184 105 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 105 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 105 G C -0.153 174.748 174.900 0.001 0.000 0.975 105 G CA 0.251 45.351 45.100 0.001 0.000 0.642 105 G HN 0.687 8.977 8.290 -0.000 0.000 0.536 106 E N 0.366 120.566 120.200 0.001 0.000 2.418 106 E HA 0.481 4.831 4.350 0.000 0.000 0.261 106 E C 0.661 177.262 176.600 0.001 0.000 1.070 106 E CA 0.522 56.922 56.400 0.001 0.000 0.931 106 E CB 0.693 30.393 29.700 0.001 0.000 0.954 106 E HN 0.787 9.147 8.360 -0.000 0.000 0.439 107 A N 2.761 125.582 122.820 0.002 0.000 2.384 107 A HA 0.490 4.810 4.320 0.000 0.000 0.312 107 A C -0.317 177.268 177.584 0.002 0.000 1.113 107 A CA -0.663 51.375 52.037 0.002 0.000 0.779 107 A CB 0.921 19.922 19.000 0.002 0.000 1.307 107 A HN 0.724 8.874 8.150 -0.000 0.000 0.436 108 D N -0.054 120.347 120.400 0.003 0.000 3.452 108 D HA -0.250 4.390 4.640 0.000 0.000 0.164 108 D C 0.928 177.230 176.300 0.003 0.000 1.074 108 D CA 2.035 56.037 54.000 0.003 0.000 1.069 108 D CB -0.841 39.961 40.800 0.003 0.000 0.527 108 D HN 0.689 9.059 8.370 -0.000 0.000 0.558 109 E N 0.526 120.727 120.200 0.003 0.000 2.118 109 E HA -0.017 4.333 4.350 0.000 0.000 0.195 109 E C 1.938 178.540 176.600 0.002 0.000 0.992 109 E CA 1.917 58.318 56.400 0.003 0.000 0.804 109 E CB -0.308 29.393 29.700 0.003 0.000 0.741 109 E HN 0.475 8.835 8.360 -0.000 0.000 0.458 110 A N 0.459 123.281 122.820 0.002 0.000 2.168 110 A HA 0.117 4.437 4.320 0.000 0.000 0.215 110 A C 2.123 179.709 177.584 0.002 0.000 1.152 110 A CA 1.196 53.234 52.037 0.002 0.000 0.716 110 A CB -0.319 18.682 19.000 0.002 0.000 0.794 110 A HN 0.246 8.396 8.150 -0.000 0.000 0.465 111 A N -0.865 121.956 122.820 0.002 0.000 2.251 111 A HA 0.498 4.818 4.320 0.000 0.000 0.209 111 A C 0.858 178.443 177.584 0.003 0.000 1.187 111 A CA 0.050 52.089 52.037 0.002 0.000 0.823 111 A CB -0.209 18.792 19.000 0.002 0.000 0.846 111 A HN 0.432 8.582 8.150 -0.000 0.000 0.486 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.061 42.059 0.003 0.000 0.961 112 L HN 0.000 8.230 8.230 -0.000 0.000 0.502