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 1xox_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGAPTLPPAW QPFLKDHRIS TFKNWPFLEG CACTPERMAE AGFIHCPTEN DATA SEQUENCE EPDLAQCFFC FKELEGWEPD DDPIEEHKKH SSGCAFLSVK KQFEELTLGE DATA SEQUENCE FLKLDRERAK NKIAKET 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 G N 2.528 111.322 108.800 -0.011 0.000 2.353 2 G HA2 0.101 4.052 3.960 -0.015 0.000 0.294 2 G HA3 0.101 4.054 3.960 -0.012 0.000 0.294 2 G C -0.803 174.087 174.900 -0.017 0.000 1.077 2 G CA 0.456 45.548 45.100 -0.014 0.000 1.098 2 G HN 0.871 9.154 8.290 -0.011 0.000 0.511 3 A N -0.015 122.793 122.820 -0.020 0.000 2.454 3 A HA 0.355 4.657 4.320 -0.030 0.000 0.302 3 A C -2.020 175.537 177.584 -0.046 0.000 1.079 3 A CA -1.373 50.648 52.037 -0.027 0.000 0.731 3 A CB 0.885 19.879 19.000 -0.010 0.000 1.299 3 A HN -0.248 7.890 8.150 -0.019 0.000 0.413 4 P HA 0.022 4.384 4.420 -0.097 0.000 0.273 4 P C -1.249 176.004 177.300 -0.078 0.000 1.252 4 P CA 0.156 63.194 63.100 -0.104 0.000 0.809 4 P CB 0.527 32.115 31.700 -0.187 0.000 1.017 5 T N -2.332 112.175 114.554 -0.079 0.000 3.256 5 T HA 0.060 4.384 4.350 -0.044 0.000 0.249 5 T C -1.095 173.578 174.700 -0.044 0.000 0.975 5 T CA -0.522 61.547 62.100 -0.051 0.000 1.011 5 T CB -0.465 68.380 68.868 -0.037 0.000 1.127 5 T HN 0.077 8.260 8.240 -0.096 0.000 0.543 6 L N 3.203 124.393 121.223 -0.056 0.000 2.343 6 L HA 0.392 4.742 4.340 0.016 0.000 0.275 6 L C -1.299 175.549 176.870 -0.038 0.000 1.056 6 L CA -2.535 52.294 54.840 -0.019 0.000 0.804 6 L CB 0.768 42.818 42.059 -0.015 0.000 1.203 6 L HN -0.634 7.484 8.230 -0.075 0.067 0.440 7 P HA 0.281 4.645 4.420 -0.093 0.000 0.274 7 P C -2.035 175.168 177.300 -0.163 0.000 1.256 7 P CA -1.710 61.315 63.100 -0.124 0.000 0.795 7 P CB -0.308 31.281 31.700 -0.186 0.000 1.038 8 P HA -0.194 4.153 4.420 -0.122 0.000 0.223 8 P C 0.850 178.023 177.300 -0.211 0.000 1.144 8 P CA 1.491 64.503 63.100 -0.147 0.000 0.783 8 P CB -0.085 31.550 31.700 -0.108 0.000 0.771 9 A N -0.165 122.419 122.820 -0.393 0.000 1.885 9 A HA -0.150 3.876 4.320 -0.490 0.000 0.215 9 A C 0.985 178.260 177.584 -0.514 0.000 1.255 9 A CA 2.150 53.773 52.037 -0.691 0.000 0.692 9 A CB -0.369 17.752 19.000 -1.466 0.000 0.842 9 A HN 0.139 7.994 8.150 -0.398 0.057 0.465 10 W N -3.296 117.985 121.300 -0.031 0.000 1.844 10 W HA 0.200 4.899 4.660 0.065 0.000 0.310 10 W C -0.948 175.619 176.519 0.080 0.000 0.760 10 W CA -1.407 55.887 57.345 -0.085 0.000 2.103 10 W CB -2.442 26.691 29.460 -0.545 0.000 2.217 10 W HN 0.011 7.763 8.180 -0.713 0.000 0.408 11 Q N 0.435 120.303 119.800 0.113 0.000 2.033 11 Q HA 0.040 4.350 4.340 -0.049 0.000 0.196 11 Q C -0.110 175.746 176.000 -0.241 0.000 0.970 11 Q CA 4.549 60.276 55.803 -0.126 0.000 0.828 11 Q CB -0.946 27.582 28.738 -0.350 0.000 0.895 11 Q HN -0.729 7.511 8.270 0.044 0.057 0.440 12 P HA -0.211 4.001 4.420 -0.347 0.000 0.218 12 P C 0.265 177.414 177.300 -0.251 0.000 1.146 12 P CA 2.454 65.316 63.100 -0.396 0.000 0.820 12 P CB -0.395 30.948 31.700 -0.595 0.000 0.778 13 F N -5.105 114.820 119.950 -0.043 0.000 2.236 13 F HA -0.283 4.282 4.527 0.063 0.000 0.302 13 F C 0.419 176.269 175.800 0.084 0.000 1.073 13 F CA 2.004 60.070 58.000 0.110 0.000 1.336 13 F CB -0.230 39.000 39.000 0.383 0.000 1.040 13 F HN -0.436 8.261 8.300 0.737 0.044 0.507 14 L N -3.264 118.100 121.223 0.236 0.000 2.397 14 L HA -0.137 4.360 4.340 0.262 0.000 0.271 14 L C 1.322 178.238 176.870 0.077 0.000 1.148 14 L CA -0.117 54.820 54.840 0.161 0.000 0.825 14 L CB -0.100 41.997 42.059 0.064 0.000 1.117 14 L HN 0.109 8.298 8.230 0.188 0.153 0.456 15 K N 3.758 124.210 120.400 0.087 0.000 2.007 15 K HA -0.354 3.988 4.320 0.036 0.000 0.206 15 K C 1.083 177.716 176.600 0.054 0.000 1.047 15 K CA 3.590 59.917 56.287 0.065 0.000 0.937 15 K CB -0.629 31.928 32.500 0.095 0.000 0.718 15 K HN 0.521 8.843 8.250 0.120 0.000 0.438 16 D N -3.468 116.964 120.400 0.053 0.000 2.133 16 D HA -0.363 4.296 4.640 0.032 0.000 0.195 16 D C 1.893 178.207 176.300 0.024 0.000 0.997 16 D CA 3.592 57.613 54.000 0.036 0.000 0.840 16 D CB -1.146 39.669 40.800 0.024 0.000 0.947 16 D HN 0.330 8.732 8.370 0.054 0.000 0.452 17 H N 2.363 121.399 119.070 -0.056 0.000 2.267 17 H HA -0.312 4.200 4.556 -0.074 0.000 0.297 17 H C 1.862 177.107 175.328 -0.138 0.000 1.080 17 H CA 3.680 59.675 56.048 -0.089 0.000 1.278 17 H CB 0.113 29.819 29.762 -0.093 0.000 1.365 17 H HN -0.189 8.163 8.280 0.136 0.009 0.489 18 R N -2.328 118.119 120.500 -0.088 0.000 2.139 18 R HA -0.348 3.796 4.340 -0.326 0.000 0.243 18 R C 2.809 178.957 176.300 -0.253 0.000 1.145 18 R CA 3.244 59.207 56.100 -0.228 0.000 0.976 18 R CB -0.321 29.875 30.300 -0.173 0.000 0.866 18 R HN -0.748 7.546 8.270 0.040 0.000 0.449 19 I N -1.300 119.229 120.570 -0.069 0.000 2.406 19 I HA -0.279 4.104 4.170 0.355 0.000 0.249 19 I C 2.075 178.193 176.117 0.001 0.000 1.122 19 I CA 2.665 64.022 61.300 0.095 0.000 1.431 19 I CB 0.400 38.460 38.000 0.099 0.000 1.087 19 I HN -0.287 7.773 8.210 -0.042 0.125 0.424 20 S N 0.172 115.795 115.700 -0.127 0.000 2.399 20 S HA -0.386 4.039 4.470 -0.074 0.000 0.231 20 S C 1.581 176.051 174.600 -0.216 0.000 1.022 20 S CA 3.286 61.397 58.200 -0.149 0.000 0.983 20 S CB -0.249 62.847 63.200 -0.174 0.000 0.803 20 S HN 0.066 8.188 8.310 -0.147 0.100 0.480 21 T N 0.946 115.279 114.554 -0.369 0.000 2.759 21 T HA -0.331 3.857 4.350 -0.269 0.000 0.269 21 T C 0.378 174.881 174.700 -0.329 0.000 1.042 21 T CA 2.798 64.675 62.100 -0.371 0.000 1.140 21 T CB -0.120 68.448 68.868 -0.501 0.000 0.864 21 T HN -0.496 7.456 8.240 -0.443 0.022 0.455 22 F N 0.943 120.726 119.950 -0.278 0.000 2.519 22 F HA -0.209 3.697 4.527 -1.036 0.000 0.375 22 F C 0.061 175.551 175.800 -0.516 0.000 1.084 22 F CA 1.198 58.861 58.000 -0.561 0.000 1.147 22 F CB -0.830 37.954 39.000 -0.361 0.000 1.088 22 F HN -0.781 7.157 8.300 -0.413 0.114 0.555 23 K N 4.954 124.972 120.400 -0.636 0.000 2.020 23 K HA -0.155 4.106 4.320 -0.098 0.000 0.206 23 K C 0.512 177.070 176.600 -0.071 0.000 1.038 23 K CA 2.257 58.430 56.287 -0.190 0.000 0.947 23 K CB 0.629 33.139 32.500 0.016 0.000 0.744 23 K HN 0.365 7.535 8.250 -1.800 0.000 0.442 24 N N -2.877 115.810 118.700 -0.022 0.000 3.170 24 N HA -0.058 4.703 4.740 0.034 0.000 0.235 24 N C -1.412 174.193 175.510 0.158 0.000 1.037 24 N CA -0.684 52.405 53.050 0.066 0.000 1.160 24 N CB 1.462 39.997 38.487 0.079 0.000 1.606 24 N HN -0.166 8.172 8.380 -0.070 0.000 0.580 25 W N -0.477 120.802 121.300 -0.034 0.000 3.110 25 W HA -0.175 4.479 4.660 -0.010 0.000 0.447 25 W C -2.336 174.111 176.519 -0.121 0.000 1.842 25 W CA -0.848 56.462 57.345 -0.060 0.000 0.466 25 W CB -0.932 28.453 29.460 -0.125 0.000 2.860 25 W HN 0.078 8.454 8.180 0.327 0.000 0.430 26 P HA -0.233 4.028 4.420 -0.265 0.000 0.216 26 P C -0.683 176.384 177.300 -0.388 0.000 1.153 26 P CA 1.595 64.415 63.100 -0.466 0.000 0.858 26 P CB 0.282 31.574 31.700 -0.680 0.000 0.789 27 F N -4.062 115.592 119.950 -0.493 0.000 2.650 27 F HA -0.044 4.389 4.527 -0.156 0.000 0.338 27 F C -0.233 175.560 175.800 -0.011 0.000 1.311 27 F CA -0.115 57.748 58.000 -0.228 0.000 1.106 27 F CB -2.511 36.362 39.000 -0.213 0.000 1.500 27 F HN -0.167 7.386 8.300 -1.229 0.010 0.670 28 L N 1.624 122.931 121.223 0.140 0.000 3.087 28 L HA 0.142 4.536 4.340 0.091 0.000 0.169 28 L C -0.055 176.853 176.870 0.062 0.000 1.276 28 L CA 1.331 56.222 54.840 0.085 0.000 0.865 28 L CB 1.181 43.263 42.059 0.038 0.000 1.368 28 L HN -0.200 8.069 8.230 0.100 0.021 0.548 29 E N -1.411 118.817 120.200 0.048 0.000 2.277 29 E HA 0.027 4.395 4.350 0.031 0.000 0.274 29 E C 0.756 177.385 176.600 0.048 0.000 1.022 29 E CA -0.180 56.242 56.400 0.037 0.000 0.853 29 E CB 0.589 30.303 29.700 0.023 0.000 1.086 29 E HN 0.046 8.430 8.360 0.040 0.000 0.397 30 G N 0.835 109.657 108.800 0.036 0.000 2.249 30 G HA2 -0.359 3.617 3.960 0.026 0.000 0.273 30 G HA3 -0.359 3.623 3.960 0.037 0.000 0.273 30 G C -0.976 173.950 174.900 0.043 0.000 1.036 30 G CA 0.785 45.906 45.100 0.036 0.000 0.824 30 G HN 0.593 8.900 8.290 0.028 0.000 0.504 31 C N -1.932 117.390 119.300 0.038 0.000 3.086 31 C HA 0.141 4.590 4.460 -0.019 0.000 0.311 31 C C -1.231 173.753 174.990 -0.009 0.000 1.260 31 C CA -1.527 57.495 59.018 0.007 0.000 1.426 31 C CB 2.976 30.749 27.740 0.054 0.000 1.826 31 C HN -0.711 7.523 8.230 0.037 0.018 0.474 32 A N 1.217 124.013 122.820 -0.041 0.000 2.370 32 A HA 0.084 4.411 4.320 0.011 0.000 0.238 32 A C -1.354 176.232 177.584 0.003 0.000 1.289 32 A CA 0.436 52.472 52.037 -0.001 0.000 0.885 32 A CB -0.736 18.276 19.000 0.020 0.000 0.961 32 A HN 0.676 8.774 8.150 -0.088 0.000 0.499 33 C N -2.001 117.280 119.300 -0.033 0.000 2.751 33 C HA 0.235 4.635 4.460 -0.101 0.000 0.248 33 C C -0.952 174.049 174.990 0.019 0.000 1.710 33 C CA -2.201 56.791 59.018 -0.043 0.000 1.676 33 C CB -1.042 26.666 27.740 -0.053 0.000 3.106 33 C HN -0.164 7.944 8.230 -0.041 0.097 0.502 34 T N -0.714 113.818 114.554 -0.038 0.000 2.813 34 T HA 0.579 5.154 4.350 0.010 -0.220 0.297 34 T C -0.821 173.677 174.700 -0.336 0.000 1.036 34 T CA -1.445 60.605 62.100 -0.083 0.000 1.044 34 T CB 0.905 69.749 68.868 -0.039 0.000 0.993 34 T HN -0.449 7.775 8.240 -0.027 0.000 0.535 35 P HA -0.271 2.921 4.420 -2.047 0.000 0.214 35 P C 1.627 178.795 177.300 -0.221 0.000 1.163 35 P CA 3.160 65.806 63.100 -0.756 0.000 0.889 35 P CB 0.004 31.523 31.700 -0.302 0.000 0.790 36 E N -3.974 116.184 120.200 -0.069 0.000 2.152 36 E HA -0.285 4.118 4.350 0.088 0.000 0.192 36 E C 2.349 178.975 176.600 0.043 0.000 0.983 36 E CA 2.748 59.167 56.400 0.032 0.000 0.818 36 E CB -0.534 29.183 29.700 0.028 0.000 0.758 36 E HN 0.120 8.428 8.360 -0.087 0.000 0.467 37 R N -0.084 120.412 120.500 -0.007 0.000 2.075 37 R HA -0.198 4.172 4.340 0.051 0.000 0.232 37 R C 1.792 178.134 176.300 0.071 0.000 1.126 37 R CA 2.163 58.279 56.100 0.026 0.000 0.963 37 R CB -0.340 29.962 30.300 0.002 0.000 0.858 37 R HN -0.190 7.936 8.270 -0.057 0.109 0.435 38 M N -1.935 117.670 119.600 0.007 0.000 2.134 38 M HA -0.206 4.420 4.480 0.243 0.000 0.262 38 M C 2.008 178.517 176.300 0.348 0.000 1.076 38 M CA 3.611 58.995 55.300 0.140 0.000 1.143 38 M CB 0.541 33.040 32.600 -0.168 0.000 1.346 38 M HN 0.210 8.312 8.290 -0.131 0.109 0.421 39 A N -1.266 121.776 122.820 0.370 0.000 2.032 39 A HA -0.141 4.595 4.320 0.309 -0.230 0.221 39 A C 2.378 180.135 177.584 0.289 0.000 1.165 39 A CA 2.722 54.961 52.037 0.337 0.000 0.645 39 A CB -0.889 18.299 19.000 0.313 0.000 0.807 39 A HN 0.086 8.427 8.150 0.319 0.000 0.453 40 E N -1.201 119.166 120.200 0.279 0.000 2.409 40 E HA -0.228 4.342 4.350 0.367 0.000 0.198 40 E C 0.380 177.218 176.600 0.397 0.000 1.024 40 E CA 1.434 58.022 56.400 0.313 0.000 0.861 40 E CB -0.402 29.404 29.700 0.175 0.000 0.788 40 E HN -0.487 7.976 8.360 0.229 0.035 0.521 41 A N -5.566 117.483 122.820 0.381 0.000 2.390 41 A HA 0.334 4.635 4.320 -0.032 0.000 0.232 41 A C 0.289 178.108 177.584 0.392 0.000 1.233 41 A CA -0.220 51.956 52.037 0.232 0.000 0.907 41 A CB 0.419 19.535 19.000 0.193 0.000 0.967 41 A HN 0.177 8.342 8.150 0.363 0.203 0.512 42 G N -2.767 106.327 108.800 0.490 0.000 2.218 42 G HA2 -0.221 3.854 3.960 0.192 0.000 0.216 42 G HA3 -0.221 3.954 3.960 0.358 0.000 0.216 42 G C -0.514 174.449 174.900 0.104 0.000 0.994 42 G CA -0.142 45.133 45.100 0.292 0.000 0.637 42 G HN -0.434 7.970 8.290 0.488 0.178 0.505 43 F N 2.722 122.801 119.950 0.216 0.000 2.538 43 F HA 0.203 4.991 4.527 0.088 -0.208 0.371 43 F C -0.445 175.318 175.800 -0.061 0.000 1.087 43 F CA 1.412 59.470 58.000 0.097 0.000 1.250 43 F CB -0.105 38.945 39.000 0.083 0.000 1.110 43 F HN -1.005 7.255 8.300 0.046 0.068 0.570 44 I N 0.457 121.030 120.570 0.006 0.000 2.608 44 I HA 0.242 3.986 4.170 -0.710 0.000 0.295 44 I C -1.591 174.299 176.117 -0.377 0.000 1.049 44 I CA -1.950 59.133 61.300 -0.362 0.000 1.063 44 I CB 4.348 42.200 38.000 -0.246 0.000 1.248 44 I HN 0.639 8.933 8.210 0.140 0.000 0.424 45 H N 6.674 125.236 119.070 -0.845 0.000 3.192 45 H HA -0.318 4.028 4.556 -0.351 0.000 0.295 45 H C -1.244 173.973 175.328 -0.185 0.000 0.943 45 H CA 2.031 57.804 56.048 -0.459 0.000 1.416 45 H CB 0.091 29.614 29.762 -0.398 0.000 1.434 45 H HN 0.404 8.002 8.280 -1.136 0.000 0.565 46 C N 7.671 126.802 119.300 -0.282 0.000 2.996 46 C HA 0.251 4.595 4.460 -0.194 0.000 0.221 46 C C -2.354 172.563 174.990 -0.121 0.000 1.122 46 C CA -2.199 56.717 59.018 -0.170 0.000 1.040 46 C CB 1.422 29.141 27.740 -0.035 0.000 1.804 46 C HN 0.243 8.308 8.230 -0.274 0.000 0.659 47 P HA 0.134 4.587 4.420 0.056 0.000 0.271 47 P C -1.153 176.137 177.300 -0.016 0.000 1.216 47 P CA -0.147 62.921 63.100 -0.053 0.000 0.776 47 P CB 0.819 32.472 31.700 -0.078 0.000 0.881 48 T N 1.592 116.165 114.554 0.032 0.000 2.793 48 T HA 0.033 4.395 4.350 0.019 0.000 0.299 48 T C 1.108 175.821 174.700 0.022 0.000 1.038 48 T CA -1.065 61.052 62.100 0.028 0.000 0.948 48 T CB 0.781 69.675 68.868 0.044 0.000 1.231 48 T HN 0.102 8.301 8.240 0.062 0.078 0.538 49 E N -0.854 119.358 120.200 0.020 0.000 2.158 49 E HA -0.163 4.196 4.350 0.015 0.000 0.191 49 E C 0.736 177.347 176.600 0.019 0.000 0.982 49 E CA 2.080 58.491 56.400 0.017 0.000 0.823 49 E CB 0.059 29.767 29.700 0.014 0.000 0.766 49 E HN 0.317 8.690 8.360 0.022 0.000 0.468 50 N N -2.333 116.381 118.700 0.022 0.000 2.460 50 N HA -0.007 4.743 4.740 0.017 0.000 0.193 50 N C -0.881 174.645 175.510 0.027 0.000 1.080 50 N CA 0.761 53.824 53.050 0.021 0.000 0.869 50 N CB 0.584 39.083 38.487 0.019 0.000 1.201 50 N HN -0.196 8.199 8.380 0.025 0.000 0.457 51 E N -1.128 119.096 120.200 0.039 0.000 2.261 51 E HA 0.428 4.805 4.350 0.044 0.000 0.239 51 E C -1.549 175.096 176.600 0.075 0.000 0.991 51 E CA -3.115 53.319 56.400 0.055 0.000 0.847 51 E CB -0.899 28.842 29.700 0.069 0.000 1.223 51 E HN -0.117 8.266 8.360 0.039 0.000 0.446 52 P HA -0.012 4.456 4.420 0.080 0.000 0.226 52 P C -0.340 177.056 177.300 0.160 0.000 1.153 52 P CA 1.178 64.329 63.100 0.085 0.000 0.777 52 P CB 0.196 31.926 31.700 0.051 0.000 0.794 53 D N 0.090 120.559 120.400 0.116 0.000 3.060 53 D HA 0.089 4.759 4.640 0.049 0.000 0.245 53 D C -2.137 174.405 176.300 0.404 0.000 1.274 53 D CA -0.364 53.710 54.000 0.123 0.000 0.864 53 D CB -1.106 39.658 40.800 -0.059 0.000 1.073 53 D HN 0.211 8.578 8.370 0.074 0.047 0.473 54 L N -1.109 120.383 121.223 0.448 0.000 2.342 54 L HA 0.293 4.918 4.340 0.474 0.000 0.276 54 L C -1.983 175.098 176.870 0.351 0.000 0.997 54 L CA -1.279 53.800 54.840 0.398 0.000 0.838 54 L CB 1.808 44.002 42.059 0.225 0.000 1.224 54 L HN -0.734 7.640 8.230 0.397 0.094 0.416 55 A N 6.175 129.214 122.820 0.364 0.000 2.277 55 A HA 0.481 4.798 4.320 -0.005 0.000 0.318 55 A C -1.419 176.303 177.584 0.231 0.000 1.339 55 A CA -1.473 50.601 52.037 0.061 0.000 0.875 55 A CB 1.824 20.535 19.000 -0.482 0.000 1.158 55 A HN 0.463 8.975 8.150 0.604 0.000 0.514 56 Q N 2.314 122.260 119.800 0.243 0.000 2.199 56 Q HA 0.377 5.119 4.340 0.384 -0.172 0.232 56 Q C -1.454 174.806 176.000 0.433 0.000 0.969 56 Q CA -2.192 53.809 55.803 0.329 0.000 0.925 56 Q CB 2.290 31.155 28.738 0.213 0.000 1.198 56 Q HN 0.040 8.397 8.270 0.145 0.000 0.494 57 C N -0.022 119.449 119.300 0.284 0.000 2.417 57 C HA 0.555 5.233 4.460 0.110 -0.152 0.324 57 C C -1.108 173.859 174.990 -0.038 0.000 1.240 57 C CA -1.799 57.228 59.018 0.015 0.000 1.632 57 C CB 1.355 28.774 27.740 -0.535 0.000 2.241 57 C HN 0.131 8.499 8.230 0.230 0.000 0.499 58 F N 6.204 126.024 119.950 -0.215 0.000 2.291 58 F HA 0.146 4.423 4.527 -0.417 0.000 0.305 58 F C -0.829 174.773 175.800 -0.330 0.000 1.171 58 F CA -2.356 55.463 58.000 -0.302 0.000 1.090 58 F CB 1.385 40.289 39.000 -0.160 0.000 1.436 58 F HN 0.063 8.567 8.300 0.340 0.000 0.509 59 F N -3.107 115.866 119.950 -1.628 0.000 3.100 59 F HA -0.418 3.477 4.527 -1.053 0.000 0.284 59 F C -1.675 173.622 175.800 -0.839 0.000 0.875 59 F CA 1.404 58.545 58.000 -1.431 0.000 1.039 59 F CB -0.672 37.155 39.000 -1.955 0.000 1.111 59 F HN 0.201 7.942 8.300 -0.932 0.000 0.575 60 C N -6.619 112.127 119.300 -0.924 0.000 5.548 60 C HA -0.012 4.282 4.460 -0.277 0.000 0.387 60 C C -1.956 172.881 174.990 -0.255 0.000 0.849 60 C CA -0.466 58.298 59.018 -0.423 0.000 2.407 60 C CB 1.380 29.078 27.740 -0.071 0.000 2.506 60 C HN -0.397 6.920 8.230 -1.451 0.042 0.368 61 F N 0.054 119.956 119.950 -0.081 0.000 2.134 61 F HA -0.361 4.310 4.527 0.004 -0.142 0.495 61 F C -1.221 174.566 175.800 -0.022 0.000 1.259 61 F CA 0.707 58.691 58.000 -0.025 0.000 1.591 61 F CB -1.218 37.779 39.000 -0.006 0.000 2.539 61 F HN -0.334 7.569 8.300 -0.662 0.000 0.726 62 K N 2.930 123.420 120.400 0.149 0.000 2.618 62 K HA 0.042 4.442 4.320 0.132 0.000 0.322 62 K C -1.464 175.243 176.600 0.178 0.000 1.267 62 K CA -0.219 56.143 56.287 0.125 0.000 1.083 62 K CB 2.351 34.885 32.500 0.056 0.000 1.386 62 K HN 0.079 8.432 8.250 0.172 0.000 0.509 63 E N 4.438 124.729 120.200 0.152 0.000 2.366 63 E HA -0.130 4.346 4.350 0.209 0.000 0.266 63 E C -1.182 175.498 176.600 0.133 0.000 1.015 63 E CA 0.646 57.142 56.400 0.161 0.000 0.906 63 E CB 0.344 30.116 29.700 0.119 0.000 0.979 63 E HN 0.257 8.694 8.360 0.128 0.000 0.443 64 L N 5.766 127.114 121.223 0.208 0.000 2.491 64 L HA 0.308 4.640 4.340 -0.014 0.000 0.267 64 L C -1.981 175.065 176.870 0.294 0.000 0.971 64 L CA -0.723 54.191 54.840 0.124 0.000 0.857 64 L CB 2.904 45.003 42.059 0.068 0.000 1.226 64 L HN -0.126 8.275 8.230 0.285 0.000 0.408 65 E N 3.983 124.263 120.200 0.133 0.000 2.359 65 E HA 0.417 5.209 4.350 0.568 -0.101 0.266 65 E C 0.166 176.818 176.600 0.087 0.000 0.920 65 E CA -1.786 54.768 56.400 0.257 0.000 0.788 65 E CB 2.609 32.435 29.700 0.211 0.000 1.279 65 E HN 0.100 8.475 8.360 0.025 0.000 0.438 66 G N 2.716 111.643 108.800 0.212 0.000 2.164 66 G HA2 -0.377 3.674 3.960 0.151 0.000 0.212 66 G HA3 -0.377 3.606 3.960 0.037 0.000 0.212 66 G C -0.713 174.265 174.900 0.129 0.000 1.031 66 G CA -0.235 44.939 45.100 0.123 0.000 0.730 66 G HN 0.103 8.609 8.290 0.360 0.000 0.501 67 W N -1.478 119.944 121.300 0.203 0.000 2.034 67 W HA -0.167 4.519 4.660 0.043 0.000 0.357 67 W C -0.035 176.534 176.519 0.083 0.000 1.326 67 W CA -0.655 56.777 57.345 0.146 0.000 1.318 67 W CB 0.729 30.333 29.460 0.240 0.000 1.193 67 W HN -0.364 8.264 8.180 0.746 0.000 0.620 68 E N -1.570 118.565 120.200 -0.107 0.000 2.429 68 E HA 0.273 4.613 4.350 -0.018 0.000 0.276 68 E C -1.823 174.396 176.600 -0.635 0.000 0.953 68 E CA -2.752 53.480 56.400 -0.281 0.000 0.787 68 E CB 2.913 32.595 29.700 -0.030 0.000 1.307 68 E HN -0.338 8.088 8.360 -0.035 -0.087 0.458 69 P HA 0.060 4.258 4.420 -0.371 0.000 0.237 69 P C -1.661 175.566 177.300 -0.122 0.000 1.701 69 P CA 0.843 63.796 63.100 -0.246 0.000 0.955 69 P CB -1.020 30.669 31.700 -0.018 0.000 1.937 70 D N -2.042 118.286 120.400 -0.122 0.000 4.613 70 D HA 0.033 4.659 4.640 -0.022 0.000 0.154 70 D C -2.235 174.063 176.300 -0.003 0.000 1.041 70 D CA 0.746 54.723 54.000 -0.038 0.000 0.829 70 D CB 1.254 42.039 40.800 -0.024 0.000 1.476 70 D HN 0.279 8.448 8.370 -0.188 0.088 0.757 71 D N 0.537 120.961 120.400 0.040 0.000 2.404 71 D HA 0.237 4.916 4.640 0.065 0.000 0.267 71 D C -1.172 175.289 176.300 0.267 0.000 1.194 71 D CA -0.988 53.087 54.000 0.126 0.000 0.910 71 D CB 2.196 43.071 40.800 0.125 0.000 1.090 71 D HN -0.480 7.898 8.370 0.015 0.000 0.511 72 D N 5.305 125.816 120.400 0.186 0.000 2.520 72 D HA -0.005 4.747 4.640 0.187 0.000 0.243 72 D C 0.019 176.543 176.300 0.373 0.000 1.160 72 D CA -0.194 53.934 54.000 0.215 0.000 0.877 72 D CB 0.059 40.942 40.800 0.137 0.000 1.150 72 D HN 0.333 8.774 8.370 0.119 0.000 0.494 73 P HA -0.202 4.867 4.420 1.082 0.000 0.213 73 P C 1.320 179.013 177.300 0.655 0.000 1.170 73 P CA 2.168 65.719 63.100 0.750 0.000 0.893 73 P CB 0.592 32.644 31.700 0.587 0.000 0.784 74 I N -2.402 118.370 120.570 0.336 0.000 2.194 74 I HA -0.548 3.689 4.170 0.111 0.000 0.246 74 I C 2.206 178.411 176.117 0.147 0.000 1.093 74 I CA 4.415 65.808 61.300 0.155 0.000 1.355 74 I CB 0.045 38.062 38.000 0.028 0.000 1.046 74 I HN 0.339 8.716 8.210 0.279 0.000 0.413 75 E N -1.839 118.462 120.200 0.169 0.000 2.208 75 E HA -0.286 4.104 4.350 0.067 0.000 0.193 75 E C 2.362 179.075 176.600 0.188 0.000 0.988 75 E CA 3.275 59.750 56.400 0.125 0.000 0.828 75 E CB -0.467 29.290 29.700 0.096 0.000 0.763 75 E HN 0.108 8.573 8.360 0.188 0.007 0.478 76 E N 1.265 121.659 120.200 0.323 0.000 2.006 76 E HA -0.334 4.171 4.350 0.258 0.000 0.192 76 E C 1.421 178.324 176.600 0.505 0.000 0.993 76 E CA 2.765 59.395 56.400 0.383 0.000 0.808 76 E CB -0.437 29.527 29.700 0.440 0.000 0.764 76 E HN -0.201 8.249 8.360 0.388 0.142 0.449 77 H N -0.061 119.292 119.070 0.472 0.000 2.265 77 H HA -0.387 4.387 4.556 0.363 0.000 0.295 77 H C 2.321 177.762 175.328 0.188 0.000 1.084 77 H CA 2.933 59.156 56.048 0.291 0.000 1.261 77 H CB 0.386 30.143 29.762 -0.008 0.000 1.360 77 H HN -0.230 8.528 8.280 0.796 0.000 0.487 78 K N -1.664 118.710 120.400 -0.042 0.000 2.044 78 K HA -0.393 3.821 4.320 -0.337 -0.096 0.210 78 K C 1.516 178.110 176.600 -0.010 0.000 1.049 78 K CA 2.787 58.982 56.287 -0.153 0.000 0.927 78 K CB 0.014 32.440 32.500 -0.124 0.000 0.713 78 K HN -0.572 7.700 8.250 0.037 0.000 0.443 79 K N -3.465 116.970 120.400 0.059 0.000 2.089 79 K HA -0.326 3.973 4.320 -0.035 0.000 0.210 79 K C 2.229 178.797 176.600 -0.054 0.000 1.048 79 K CA 2.446 58.731 56.287 -0.004 0.000 0.926 79 K CB -0.316 32.182 32.500 -0.004 0.000 0.714 79 K HN -0.416 7.787 8.250 0.106 0.111 0.448 80 H N -4.510 114.611 119.070 0.085 0.000 2.465 80 H HA 0.071 4.666 4.556 0.065 0.000 0.289 80 H C -0.085 175.300 175.328 0.094 0.000 1.022 80 H CA 1.781 57.887 56.048 0.097 0.000 1.340 80 H CB 1.624 31.471 29.762 0.142 0.000 1.437 80 H HN -0.629 7.766 8.280 0.352 0.097 0.539 81 S N -3.166 112.656 115.700 0.203 0.000 2.606 81 S HA 0.145 4.648 4.470 0.055 0.000 0.290 81 S C -1.439 173.091 174.600 -0.117 0.000 1.103 81 S CA -0.245 58.017 58.200 0.102 0.000 0.870 81 S CB 1.595 64.914 63.200 0.199 0.000 1.077 81 S HN 0.077 8.315 8.310 0.212 0.199 0.448 82 S N 4.415 120.038 115.700 -0.128 0.000 2.582 82 S HA 0.178 4.371 4.470 -0.462 0.000 0.249 82 S C 0.862 175.384 174.600 -0.129 0.000 1.072 82 S CA -0.911 57.146 58.200 -0.237 0.000 1.115 82 S CB -0.745 62.377 63.200 -0.131 0.000 0.790 82 S HN 0.468 8.750 8.310 -0.046 0.000 0.459 83 G N -0.659 108.144 108.800 0.005 0.000 2.479 83 G HA2 -0.199 3.801 3.960 0.066 0.000 0.220 83 G HA3 -0.199 3.902 3.960 0.235 0.000 0.220 83 G C -0.429 174.576 174.900 0.175 0.000 1.115 83 G CA 0.839 46.021 45.100 0.136 0.000 0.757 83 G HN -0.503 7.726 8.290 0.063 0.100 0.560 84 C N 0.504 119.943 119.300 0.231 0.000 2.256 84 C HA 0.162 4.934 4.460 0.522 0.000 0.333 84 C C 0.543 175.613 174.990 0.133 0.000 1.183 84 C CA -0.681 58.530 59.018 0.321 0.000 1.692 84 C CB -2.218 25.778 27.740 0.427 0.000 2.274 84 C HN -0.106 8.081 8.230 -0.008 0.039 0.509 85 A N 6.722 129.673 122.820 0.218 0.000 2.235 85 A HA -0.152 4.183 4.320 0.025 0.000 0.208 85 A C 0.047 177.634 177.584 0.005 0.000 1.172 85 A CA 2.100 54.192 52.037 0.093 0.000 0.786 85 A CB -0.281 18.822 19.000 0.171 0.000 0.804 85 A HN 0.439 8.867 8.150 0.464 0.000 0.479 86 F N -5.724 114.094 119.950 -0.219 0.000 2.664 86 F HA 0.008 4.419 4.527 -0.194 0.000 0.296 86 F C -0.248 175.476 175.800 -0.127 0.000 1.125 86 F CA -0.373 57.488 58.000 -0.232 0.000 1.444 86 F CB -0.259 38.510 39.000 -0.386 0.000 1.114 86 F HN -0.517 7.799 8.300 0.160 0.080 0.576 87 L N -1.912 118.754 121.223 -0.927 0.000 1.997 87 L HA -0.369 3.173 4.340 -1.331 0.000 0.216 87 L C 1.688 178.272 176.870 -0.477 0.000 1.074 87 L CA 2.468 56.791 54.840 -0.862 0.000 0.763 87 L CB -0.347 41.433 42.059 -0.465 0.000 0.890 87 L HN -0.877 7.011 8.230 -0.515 0.034 0.434 88 S N -4.410 111.117 115.700 -0.287 0.000 2.383 88 S HA -0.128 4.249 4.470 -0.156 0.000 0.227 88 S C 0.771 175.289 174.600 -0.137 0.000 1.026 88 S CA 1.434 59.532 58.200 -0.169 0.000 0.981 88 S CB 0.223 63.356 63.200 -0.111 0.000 0.818 88 S HN -0.119 8.035 8.310 -0.261 0.000 0.472 89 V N 3.356 123.192 119.914 -0.131 0.000 2.583 89 V HA -0.208 3.887 4.120 -0.041 0.000 0.302 89 V C -0.861 175.205 176.094 -0.047 0.000 1.033 89 V CA 1.526 63.791 62.300 -0.058 0.000 1.194 89 V CB 0.194 32.019 31.823 0.003 0.000 0.879 89 V HN -0.546 7.464 8.190 -0.160 0.084 0.482 90 K N 3.934 124.319 120.400 -0.024 0.000 3.084 90 K HA 0.141 4.459 4.320 -0.003 0.000 0.210 90 K C -1.449 175.154 176.600 0.006 0.000 1.137 90 K CA -0.924 55.357 56.287 -0.010 0.000 1.010 90 K CB 0.205 32.693 32.500 -0.020 0.000 0.806 90 K HN 0.057 8.293 8.250 -0.023 0.000 0.460 91 K N -1.636 118.772 120.400 0.014 0.000 2.426 91 K HA 0.338 4.816 4.320 0.014 -0.149 0.254 91 K C 0.316 176.932 176.600 0.027 0.000 0.936 91 K CA -1.623 54.672 56.287 0.012 0.000 0.801 91 K CB 0.799 33.296 32.500 -0.005 0.000 1.139 91 K HN -0.591 7.670 8.250 0.018 0.000 0.424 92 Q N 2.801 122.626 119.800 0.042 0.000 2.450 92 Q HA -0.244 4.154 4.340 0.097 0.000 0.294 92 Q C 1.448 177.499 176.000 0.085 0.000 1.129 92 Q CA 0.878 56.728 55.803 0.077 0.000 0.970 92 Q CB 0.339 29.120 28.738 0.073 0.000 1.294 92 Q HN 0.231 8.729 8.270 0.035 -0.206 0.453 93 F N 1.567 121.506 119.950 -0.019 0.000 2.087 93 F HA -0.414 4.074 4.527 -0.065 0.000 0.299 93 F C -0.137 175.604 175.800 -0.098 0.000 1.100 93 F CA 3.562 61.522 58.000 -0.067 0.000 1.226 93 F CB 0.160 39.113 39.000 -0.077 0.000 0.983 93 F HN 0.535 8.992 8.300 0.262 0.000 0.479 94 E N -3.051 117.283 120.200 0.223 0.000 2.403 94 E HA -0.023 4.400 4.350 0.123 0.000 0.188 94 E C -0.578 176.045 176.600 0.038 0.000 1.056 94 E CA 0.563 57.033 56.400 0.117 0.000 0.892 94 E CB -0.963 28.791 29.700 0.089 0.000 1.049 94 E HN 0.143 8.630 8.360 0.218 0.004 0.465 95 E N -1.618 118.591 120.200 0.015 0.000 2.288 95 E HA 0.058 4.411 4.350 0.004 0.000 0.200 95 E C 0.513 177.098 176.600 -0.025 0.000 0.880 95 E CA 0.787 57.187 56.400 -0.000 0.000 0.971 95 E CB 1.945 31.651 29.700 0.010 0.000 0.954 95 E HN 0.096 8.239 8.360 0.015 0.226 0.489 96 L N -2.616 118.575 121.223 -0.052 0.000 2.461 96 L HA -0.013 4.305 4.340 -0.037 0.000 0.259 96 L C 0.155 176.984 176.870 -0.067 0.000 1.248 96 L CA -0.128 54.676 54.840 -0.062 0.000 0.823 96 L CB -0.089 41.920 42.059 -0.084 0.000 1.111 96 L HN -0.603 7.590 8.230 -0.062 0.000 0.516 97 T N -1.792 112.735 114.554 -0.046 0.000 2.928 97 T HA 0.171 4.499 4.350 -0.037 0.000 0.284 97 T C 1.142 175.827 174.700 -0.026 0.000 1.008 97 T CA -1.789 60.291 62.100 -0.034 0.000 1.057 97 T CB 1.401 70.259 68.868 -0.016 0.000 1.018 97 T HN 0.018 8.238 8.240 -0.035 0.000 0.493 98 L N 3.190 124.403 121.223 -0.017 0.000 2.013 98 L HA -0.400 3.964 4.340 0.040 0.000 0.212 98 L C 2.189 179.079 176.870 0.033 0.000 1.073 98 L CA 3.623 58.476 54.840 0.021 0.000 0.753 98 L CB -0.867 41.201 42.059 0.015 0.000 0.890 98 L HN 0.538 8.755 8.230 -0.021 0.000 0.432 99 G N -3.925 104.879 108.800 0.007 0.000 2.505 99 G HA2 -0.368 3.585 3.960 -0.011 0.000 0.220 99 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.220 99 G C 1.607 176.507 174.900 0.000 0.000 1.145 99 G CA 2.223 47.321 45.100 -0.003 0.000 0.761 99 G HN 0.348 8.639 8.290 0.002 0.000 0.571 100 E N 1.298 121.506 120.200 0.014 0.000 2.152 100 E HA -0.199 4.163 4.350 0.019 0.000 0.192 100 E C 1.819 178.454 176.600 0.059 0.000 0.983 100 E CA 2.082 58.497 56.400 0.025 0.000 0.818 100 E CB -0.040 29.670 29.700 0.016 0.000 0.758 100 E HN -0.487 7.771 8.360 0.011 0.108 0.467 101 F N 0.985 120.852 119.950 -0.139 0.000 2.084 101 F HA -0.275 4.159 4.527 -0.155 0.000 0.296 101 F C 1.337 177.026 175.800 -0.185 0.000 1.111 101 F CA 2.257 60.131 58.000 -0.211 0.000 1.224 101 F CB 0.063 38.837 39.000 -0.376 0.000 0.991 101 F HN -0.746 7.491 8.300 0.118 0.133 0.471 102 L N -1.692 119.291 121.223 -0.399 0.000 2.046 102 L HA -0.340 3.531 4.340 -0.781 0.000 0.208 102 L C 2.458 179.205 176.870 -0.204 0.000 1.077 102 L CA 2.721 57.293 54.840 -0.445 0.000 0.747 102 L CB -1.151 40.765 42.059 -0.238 0.000 0.896 102 L HN 0.002 8.140 8.230 -0.152 0.000 0.432 103 K N -2.413 117.937 120.400 -0.084 0.000 2.160 103 K HA -0.378 3.935 4.320 -0.011 0.000 0.206 103 K C 2.481 179.121 176.600 0.068 0.000 1.047 103 K CA 2.972 59.257 56.287 -0.004 0.000 0.930 103 K CB -0.245 32.265 32.500 0.016 0.000 0.720 103 K HN -0.607 7.598 8.250 -0.075 0.000 0.450 104 L N -2.503 118.794 121.223 0.123 0.000 2.056 104 L HA -0.313 4.329 4.340 0.504 0.000 0.207 104 L C 1.436 178.573 176.870 0.445 0.000 1.078 104 L CA 3.043 58.137 54.840 0.423 0.000 0.749 104 L CB -0.759 41.580 42.059 0.467 0.000 0.901 104 L HN -0.582 7.525 8.230 0.033 0.142 0.433 105 D N -0.328 120.196 120.400 0.207 0.000 2.172 105 D HA -0.389 4.481 4.640 0.383 0.000 0.196 105 D C 2.674 179.028 176.300 0.089 0.000 0.999 105 D CA 3.838 57.945 54.000 0.178 0.000 0.856 105 D CB -0.410 40.396 40.800 0.010 0.000 0.934 105 D HN -0.397 7.874 8.370 -0.020 0.088 0.453 106 R N -1.924 118.600 120.500 0.040 0.000 2.092 106 R HA -0.239 4.103 4.340 0.003 0.000 0.231 106 R C 2.572 178.840 176.300 -0.053 0.000 1.119 106 R CA 2.668 58.768 56.100 0.001 0.000 0.970 106 R CB -0.358 29.944 30.300 0.003 0.000 0.864 106 R HN -0.602 7.677 8.270 0.039 0.015 0.440 107 E N -0.465 119.685 120.200 -0.084 0.000 2.031 107 E HA -0.354 3.905 4.350 -0.152 0.000 0.193 107 E C 2.083 178.362 176.600 -0.535 0.000 0.994 107 E CA 2.929 59.177 56.400 -0.253 0.000 0.800 107 E CB -0.432 29.159 29.700 -0.183 0.000 0.752 107 E HN -0.347 7.923 8.360 0.018 0.100 0.447 108 R N 0.202 120.185 120.500 -0.862 0.000 2.097 108 R HA -0.434 3.207 4.340 -1.164 0.000 0.236 108 R C 2.283 178.449 176.300 -0.223 0.000 1.135 108 R CA 3.536 59.173 56.100 -0.772 0.000 0.934 108 R CB -0.130 29.952 30.300 -0.364 0.000 0.846 108 R HN -0.019 7.795 8.270 -0.761 0.000 0.431 109 A N -2.610 120.162 122.820 -0.081 0.000 1.978 109 A HA -0.257 4.091 4.320 0.047 0.000 0.220 109 A C 2.252 179.831 177.584 -0.008 0.000 1.170 109 A CA 2.989 55.028 52.037 0.003 0.000 0.636 109 A CB -0.976 18.036 19.000 0.019 0.000 0.810 109 A HN -0.335 7.775 8.150 -0.067 0.000 0.448 110 K N -1.585 118.784 120.400 -0.052 0.000 2.025 110 K HA -0.379 3.931 4.320 -0.017 0.000 0.207 110 K C 2.463 179.061 176.600 -0.003 0.000 1.049 110 K CA 3.448 59.715 56.287 -0.034 0.000 0.933 110 K CB -0.149 32.318 32.500 -0.054 0.000 0.714 110 K HN -0.339 7.732 8.250 -0.098 0.120 0.438 111 N N -0.816 117.881 118.700 -0.005 0.000 2.166 111 N HA -0.331 4.461 4.740 0.087 0.000 0.186 111 N C 1.821 177.479 175.510 0.246 0.000 1.019 111 N CA 3.753 56.880 53.050 0.129 0.000 0.856 111 N CB -0.050 38.486 38.487 0.081 0.000 0.993 111 N HN 0.104 8.420 8.380 -0.106 0.000 0.426 112 K N 0.478 121.034 120.400 0.260 0.000 2.063 112 K HA -0.295 3.849 4.320 -0.293 0.000 0.208 112 K C 2.171 178.727 176.600 -0.074 0.000 1.048 112 K CA 2.837 59.136 56.287 0.019 0.000 0.928 112 K CB -0.213 32.332 32.500 0.076 0.000 0.713 112 K HN -0.468 7.905 8.250 0.226 0.012 0.442 113 I N -1.184 119.376 120.570 -0.017 0.000 2.315 113 I HA -0.400 3.746 4.170 -0.040 0.000 0.248 113 I C 1.405 177.504 176.117 -0.031 0.000 1.117 113 I CA 3.754 65.037 61.300 -0.028 0.000 1.404 113 I CB 0.142 38.134 38.000 -0.012 0.000 1.071 113 I HN -0.717 7.501 8.210 0.012 0.000 0.419 114 A N -0.701 122.112 122.820 -0.011 0.000 1.948 114 A HA -0.297 4.021 4.320 -0.003 0.000 0.220 114 A C 1.579 179.147 177.584 -0.026 0.000 1.177 114 A CA 2.710 54.745 52.037 -0.003 0.000 0.636 114 A CB -0.545 18.472 19.000 0.029 0.000 0.815 114 A HN -0.466 7.608 8.150 0.007 0.081 0.449 115 K N -1.857 118.500 120.400 -0.072 0.000 2.044 115 K HA -0.298 3.977 4.320 -0.075 0.000 0.210 115 K C 1.743 178.294 176.600 -0.082 0.000 1.049 115 K CA 2.484 58.703 56.287 -0.112 0.000 0.927 115 K CB 0.102 32.445 32.500 -0.262 0.000 0.713 115 K HN -0.395 7.792 8.250 -0.088 0.011 0.443 116 E N -1.691 118.461 120.200 -0.080 0.000 2.001 116 E HA -0.164 4.151 4.350 -0.058 0.000 0.193 116 E C 1.108 177.687 176.600 -0.035 0.000 0.994 116 E CA 1.823 58.189 56.400 -0.056 0.000 0.815 116 E CB 0.408 30.077 29.700 -0.052 0.000 0.770 116 E HN -0.142 8.162 8.360 -0.093 0.000 0.453 117 T N 0.000 114.538 114.554 -0.027 0.000 3.816 117 T HA 0.000 4.341 4.350 -0.015 0.000 0.228 117 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 117 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 117 T HN 0.000 8.222 8.240 -0.031 0.000 0.658