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_A 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 2.527 111.320 108.800 -0.011 0.000 2.353 2 G HA2 0.100 4.051 3.960 -0.015 0.000 0.294 2 G HA3 0.100 4.053 3.960 -0.012 0.000 0.294 2 G C -0.802 174.088 174.900 -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 -0.024 122.784 122.820 -0.020 0.000 2.454 3 A HA 0.355 4.657 4.320 -0.030 0.000 0.302 3 A C -2.019 175.537 177.584 -0.046 0.000 1.079 3 A CA -1.374 50.647 52.037 -0.027 0.000 0.731 3 A CB 0.883 19.877 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 -2.333 112.173 114.554 -0.079 0.000 3.256 5 T HA 0.060 4.384 4.350 -0.044 0.000 0.249 5 T C -1.095 173.579 174.700 -0.044 0.000 0.975 5 T CA -0.524 61.546 62.100 -0.051 0.000 1.011 5 T CB -0.465 68.381 68.868 -0.037 0.000 1.127 5 T HN 0.077 8.259 8.240 -0.096 0.000 0.543 6 L N 3.203 124.392 121.223 -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 -2.534 52.295 54.840 -0.019 0.000 0.804 6 L CB 0.767 42.818 42.059 -0.015 0.000 1.203 6 L HN -0.633 7.485 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 -1.711 61.315 63.100 -0.124 0.000 0.795 7 P CB -0.307 31.282 31.700 -0.186 0.000 1.038 8 P HA -0.193 4.154 4.420 -0.122 0.000 0.223 8 P C 0.849 178.023 177.300 -0.211 0.000 1.144 8 P CA 1.490 64.501 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 -0.158 122.426 122.820 -0.393 0.000 1.885 9 A HA -0.150 3.876 4.320 -0.490 0.000 0.215 9 A C 0.978 178.253 177.584 -0.514 0.000 1.255 9 A CA 2.150 53.772 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 -3.293 117.988 121.300 -0.031 0.000 1.844 10 W HA 0.201 4.900 4.660 0.066 0.000 0.310 10 W C -0.949 175.618 176.519 0.080 0.000 0.760 10 W CA -1.407 55.887 57.345 -0.084 0.000 2.103 10 W CB -2.442 26.691 29.460 -0.545 0.000 2.217 10 W HN 0.012 7.764 8.180 -0.714 0.000 0.408 11 Q N 0.437 120.305 119.800 0.114 0.000 2.033 11 Q HA 0.041 4.351 4.340 -0.049 0.000 0.196 11 Q C -0.110 175.746 176.000 -0.240 0.000 0.970 11 Q CA 4.545 60.273 55.803 -0.126 0.000 0.828 11 Q CB -0.944 27.584 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 -0.212 4.000 4.420 -0.347 0.000 0.218 12 P C 0.266 177.415 177.300 -0.251 0.000 1.146 12 P CA 2.455 65.317 63.100 -0.396 0.000 0.820 12 P CB -0.395 30.948 31.700 -0.596 0.000 0.778 13 F N -5.106 114.818 119.950 -0.042 0.000 2.236 13 F HA -0.282 4.282 4.527 0.063 0.000 0.302 13 F C 0.418 176.268 175.800 0.084 0.000 1.073 13 F CA 2.003 60.069 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 0.736 0.044 0.507 14 L N -3.264 118.101 121.223 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 0.076 0.000 1.148 14 L CA -0.118 54.818 54.840 0.161 0.000 0.825 14 L CB -0.099 41.998 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 3.754 124.206 120.400 0.087 0.000 2.007 15 K HA -0.354 3.988 4.320 0.036 0.000 0.206 15 K C 1.084 177.716 176.600 0.054 0.000 1.047 15 K CA 3.591 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 -3.465 116.967 120.400 0.053 0.000 2.133 16 D HA -0.363 4.296 4.640 0.032 0.000 0.195 16 D C 1.893 178.208 176.300 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 8.733 8.370 0.054 0.000 0.452 17 H N 2.362 121.398 119.070 -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 -0.139 0.000 1.080 17 H CA 3.680 59.675 56.048 -0.089 0.000 1.278 17 H CB 0.112 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 -2.330 118.117 120.500 -0.088 0.000 2.139 18 R HA -0.348 3.796 4.340 -0.326 0.000 0.243 18 R C 2.808 178.956 176.300 -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 7.545 8.270 0.040 0.000 0.449 19 I N -1.297 119.231 120.570 -0.069 0.000 2.406 19 I HA -0.279 4.104 4.170 0.355 0.000 0.249 19 I C 2.075 178.192 176.117 0.001 0.000 1.122 19 I CA 2.665 64.021 61.300 0.095 0.000 1.431 19 I CB 0.401 38.460 38.000 0.099 0.000 1.087 19 I HN -0.288 7.772 8.210 -0.042 0.125 0.424 20 S N 0.176 115.800 115.700 -0.127 0.000 2.399 20 S HA -0.387 4.039 4.470 -0.074 0.000 0.231 20 S C 1.582 176.052 174.600 -0.216 0.000 1.022 20 S CA 3.288 61.399 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 8.187 8.310 -0.147 0.100 0.480 21 T N 0.946 115.278 114.554 -0.369 0.000 2.759 21 T HA -0.332 3.857 4.350 -0.269 0.000 0.269 21 T C 0.380 174.883 174.700 -0.329 0.000 1.042 21 T CA 2.797 64.674 62.100 -0.371 0.000 1.140 21 T CB -0.121 68.447 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 0.939 120.722 119.950 -0.278 0.000 2.519 22 F HA -0.209 3.697 4.527 -1.035 0.000 0.375 22 F C 0.064 175.554 175.800 -0.516 0.000 1.084 22 F CA 1.198 58.862 58.000 -0.560 0.000 1.147 22 F CB -0.833 37.951 39.000 -0.360 0.000 1.088 22 F HN -0.781 7.157 8.300 -0.413 0.114 0.555 23 K N 4.953 124.971 120.400 -0.636 0.000 2.020 23 K HA -0.155 4.106 4.320 -0.098 0.000 0.206 23 K C 0.512 177.069 176.600 -0.071 0.000 1.038 23 K CA 2.255 58.428 56.287 -0.190 0.000 0.947 23 K CB 0.631 33.141 32.500 0.016 0.000 0.744 23 K HN 0.365 7.535 8.250 -1.799 0.000 0.442 24 N N -2.875 115.812 118.700 -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 1.463 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 -0.476 120.804 121.300 -0.034 0.000 3.110 25 W HA -0.175 4.478 4.660 -0.011 0.000 0.447 25 W C -2.336 174.110 176.519 -0.121 0.000 1.842 25 W CA -0.848 56.461 57.345 -0.060 0.000 0.466 25 W CB -0.930 28.455 29.460 -0.126 0.000 2.860 25 W HN 0.078 8.454 8.180 0.326 0.000 0.430 26 P HA -0.233 4.028 4.420 -0.265 0.000 0.216 26 P C -0.682 176.385 177.300 -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 -4.061 115.594 119.950 -0.493 0.000 2.650 27 F HA -0.045 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 57.747 58.000 -0.229 0.000 1.106 27 F CB -2.513 36.359 39.000 -0.213 0.000 1.500 27 F HN -0.166 7.387 8.300 -1.230 0.010 0.670 28 L N 1.618 122.925 121.223 0.140 0.000 3.087 28 L HA 0.142 4.536 4.340 0.091 0.000 0.169 28 L C -0.054 176.854 176.870 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 43.262 42.059 0.038 0.000 1.368 28 L HN -0.201 8.068 8.230 0.100 0.021 0.548 29 E N -1.408 118.821 120.200 0.048 0.000 2.277 29 E HA 0.027 4.395 4.350 0.031 0.000 0.274 29 E C 0.754 177.383 176.600 0.048 0.000 1.022 29 E CA -0.180 56.242 56.400 0.037 0.000 0.853 29 E CB 0.588 30.302 29.700 0.023 0.000 1.086 29 E HN 0.047 8.430 8.360 0.040 0.000 0.397 30 G N 0.841 109.663 108.800 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 -0.976 173.949 174.900 0.043 0.000 1.036 30 G CA 0.784 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 -1.933 117.390 119.300 0.038 0.000 3.086 31 C HA 0.141 4.589 4.460 -0.019 0.000 0.311 31 C C -1.232 173.753 174.990 -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 30.748 27.740 0.054 0.000 1.826 31 C HN -0.710 7.523 8.230 0.037 0.018 0.474 32 A N 1.216 124.011 122.820 -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 0.435 52.471 52.037 -0.001 0.000 0.885 32 A CB -0.737 18.275 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 -2.003 117.277 119.300 -0.033 0.000 2.751 33 C HA 0.235 4.635 4.460 -0.101 0.000 0.248 33 C C -0.951 174.050 174.990 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 -0.713 113.819 114.554 -0.038 0.000 2.813 34 T HA 0.578 5.153 4.350 0.010 -0.220 0.297 34 T C -0.820 173.678 174.700 -0.336 0.000 1.036 34 T CA -1.443 60.607 62.100 -0.083 0.000 1.044 34 T CB 0.906 69.750 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 2.920 4.420 -2.048 0.000 0.214 35 P C 1.628 178.795 177.300 -0.222 0.000 1.163 35 P CA 3.159 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 4.117 4.350 0.088 0.000 0.192 36 E C 2.349 178.974 176.600 0.043 0.000 0.983 36 E CA 2.747 59.166 56.400 0.032 0.000 0.818 36 E CB -0.535 29.183 29.700 0.028 0.000 0.758 36 E HN 0.119 8.427 8.360 -0.087 0.000 0.467 37 R N -0.087 120.408 120.500 -0.007 0.000 2.092 37 R HA -0.198 4.173 4.340 0.051 0.000 0.231 37 R C 1.792 178.134 176.300 0.071 0.000 1.119 37 R CA 2.161 58.277 56.100 0.026 0.000 0.970 37 R CB -0.339 29.962 30.300 0.002 0.000 0.864 37 R HN -0.189 7.938 8.270 -0.057 0.109 0.440 38 M N -1.930 117.674 119.600 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 0.347 0.000 1.076 38 M CA 3.610 58.994 55.300 0.140 0.000 1.143 38 M CB 0.541 33.039 32.600 -0.169 0.000 1.346 38 M HN 0.211 8.313 8.290 -0.131 0.109 0.421 39 A N -1.265 121.777 122.820 0.370 0.000 2.032 39 A HA -0.142 4.594 4.320 0.309 -0.230 0.221 39 A C 2.379 180.137 177.584 0.289 0.000 1.165 39 A CA 2.723 54.962 52.037 0.337 0.000 0.645 39 A CB -0.890 18.297 19.000 0.313 0.000 0.807 39 A HN 0.085 8.426 8.150 0.318 0.000 0.453 40 E N -1.198 119.169 120.200 0.279 0.000 2.409 40 E HA -0.229 4.341 4.350 0.367 0.000 0.198 40 E C 0.382 177.220 176.600 0.397 0.000 1.024 40 E CA 1.440 58.028 56.400 0.313 0.000 0.861 40 E CB -0.401 29.405 29.700 0.176 0.000 0.788 40 E HN -0.486 7.976 8.360 0.229 0.035 0.521 41 A N -5.571 117.478 122.820 0.381 0.000 2.390 41 A HA 0.334 4.635 4.320 -0.031 0.000 0.232 41 A C 0.288 178.107 177.584 0.392 0.000 1.233 41 A CA -0.222 51.955 52.037 0.232 0.000 0.907 41 A CB 0.415 19.531 19.000 0.194 0.000 0.967 41 A HN 0.177 8.341 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 -0.515 174.448 174.900 0.104 0.000 0.994 42 G CA -0.141 45.134 45.100 0.292 0.000 0.637 42 G HN -0.434 7.971 8.290 0.488 0.178 0.505 43 F N 2.722 122.802 119.950 0.216 0.000 2.538 43 F HA 0.202 4.990 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 1.413 59.471 58.000 0.097 0.000 1.250 43 F CB -0.108 38.941 39.000 0.083 0.000 1.110 43 F HN -1.004 7.255 8.300 0.045 0.068 0.570 44 I N 0.457 121.031 120.570 0.006 0.000 2.608 44 I HA 0.242 3.986 4.170 -0.711 0.000 0.295 44 I C -1.591 174.300 176.117 -0.377 0.000 1.049 44 I CA -1.952 59.131 61.300 -0.362 0.000 1.063 44 I CB 4.348 42.201 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 6.664 125.228 119.070 -0.845 0.000 3.192 45 H HA -0.317 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 2.029 57.802 56.048 -0.459 0.000 1.416 45 H CB 0.090 29.614 29.762 -0.397 0.000 1.434 45 H HN 0.404 8.002 8.280 -1.137 0.000 0.565 46 C N 7.676 126.807 119.300 -0.281 0.000 2.996 46 C HA 0.251 4.595 4.460 -0.194 0.000 0.221 46 C C -2.355 172.563 174.990 -0.121 0.000 1.122 46 C CA -2.201 56.715 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 -0.275 0.000 0.659 47 P HA 0.134 4.587 4.420 0.056 0.000 0.271 47 P C -1.154 176.136 177.300 -0.016 0.000 1.216 47 P CA -0.149 62.919 63.100 -0.053 0.000 0.776 47 P CB 0.821 32.474 31.700 -0.078 0.000 0.881 48 T N 1.589 116.162 114.554 0.032 0.000 2.793 48 T HA 0.033 4.395 4.350 0.019 0.000 0.299 48 T C 1.109 175.822 174.700 0.022 0.000 1.038 48 T CA -1.065 61.053 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 0.101 8.300 8.240 0.062 0.078 0.538 49 E N -0.853 119.359 120.200 0.020 0.000 2.158 49 E HA -0.163 4.195 4.350 0.015 0.000 0.191 49 E C 0.736 177.348 176.600 0.019 0.000 0.982 49 E CA 2.082 58.492 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 -2.335 116.378 118.700 0.022 0.000 2.460 50 N HA -0.006 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 0.760 53.823 53.050 0.021 0.000 0.869 50 N CB 0.585 39.084 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 -1.127 119.096 120.200 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 -3.114 53.319 56.400 0.055 0.000 0.847 51 E CB -0.897 28.844 29.700 0.069 0.000 1.223 51 E HN -0.118 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 -0.341 177.055 177.300 0.160 0.000 1.153 52 P CA 1.177 64.328 63.100 0.085 0.000 0.777 52 P CB 0.196 31.927 31.700 0.051 0.000 0.794 53 D N 0.093 120.562 120.400 0.116 0.000 3.060 53 D HA 0.090 4.759 4.640 0.050 0.000 0.245 53 D C -2.138 174.404 176.300 0.404 0.000 1.274 53 D CA -0.367 53.707 54.000 0.123 0.000 0.864 53 D CB -1.107 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 -1.106 120.386 121.223 0.448 0.000 2.342 54 L HA 0.293 4.917 4.340 0.474 0.000 0.276 54 L C -1.984 175.097 176.870 0.351 0.000 0.997 54 L CA -1.279 53.800 54.840 0.398 0.000 0.838 54 L CB 1.813 44.007 42.059 0.225 0.000 1.224 54 L HN -0.733 7.640 8.230 0.397 0.094 0.416 55 A N 6.173 129.212 122.820 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 1.827 20.538 19.000 -0.482 0.000 1.158 55 A HN 0.464 8.976 8.150 0.604 0.000 0.514 56 Q N 2.316 122.262 119.800 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 -2.191 53.809 55.803 0.329 0.000 0.925 56 Q CB 2.289 31.154 28.738 0.213 0.000 1.198 56 Q HN 0.041 8.398 8.270 0.145 0.000 0.494 57 C N -0.019 119.452 119.300 0.284 0.000 2.417 57 C HA 0.555 5.233 4.460 0.110 -0.152 0.324 57 C C -1.106 173.861 174.990 -0.038 0.000 1.240 57 C CA -1.796 57.231 59.018 0.014 0.000 1.632 57 C CB 1.349 28.768 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 6.209 126.030 119.950 -0.215 0.000 2.291 58 F HA 0.147 4.423 4.527 -0.418 0.000 0.305 58 F C -0.830 174.772 175.800 -0.330 0.000 1.171 58 F CA -2.355 55.464 58.000 -0.302 0.000 1.090 58 F CB 1.388 40.292 39.000 -0.160 0.000 1.436 58 F HN 0.065 8.570 8.300 0.341 0.000 0.509 59 F N -3.105 115.868 119.950 -1.628 0.000 3.100 59 F HA -0.418 3.477 4.527 -1.053 0.000 0.284 59 F C -1.675 173.621 175.800 -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 -1.956 0.000 1.111 59 F HN 0.201 7.942 8.300 -0.932 0.000 0.575 60 C N -6.622 112.124 119.300 -0.924 0.000 5.548 60 C HA -0.012 4.282 4.460 -0.277 0.000 0.387 60 C C -1.955 172.882 174.990 -0.255 0.000 0.849 60 C CA -0.468 58.297 59.018 -0.423 0.000 2.407 60 C CB 1.379 29.076 27.740 -0.072 0.000 2.506 60 C HN -0.397 6.921 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 58.692 58.000 -0.025 0.000 1.591 61 F CB -1.216 37.780 39.000 -0.006 0.000 2.539 61 F HN -0.334 7.568 8.300 -0.662 0.000 0.726 62 K N 2.930 123.419 120.400 0.149 0.000 2.618 62 K HA 0.042 4.441 4.320 0.133 0.000 0.322 62 K C -1.466 175.241 176.600 0.179 0.000 1.267 62 K CA -0.218 56.144 56.287 0.125 0.000 1.083 62 K CB 2.355 34.889 32.500 0.056 0.000 1.386 62 K HN 0.078 8.432 8.250 0.172 0.000 0.509 63 E N 4.451 124.742 120.200 0.152 0.000 2.366 63 E HA -0.129 4.346 4.350 0.209 0.000 0.266 63 E C -1.182 175.497 176.600 0.133 0.000 1.015 63 E CA 0.642 57.139 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 0.258 8.695 8.360 0.128 0.000 0.443 64 L N 5.776 127.124 121.223 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 -0.724 54.190 54.840 0.124 0.000 0.857 64 L CB 2.902 45.002 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 3.984 124.263 120.200 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 -1.785 54.770 56.400 0.257 0.000 0.788 65 E CB 2.608 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 2.729 111.656 108.800 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 -0.712 174.265 174.900 0.129 0.000 1.031 66 G CA -0.235 44.938 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 4.518 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 -0.652 56.780 57.345 0.146 0.000 1.318 67 W CB 0.728 30.332 29.460 0.240 0.000 1.193 67 W HN -0.363 8.264 8.180 0.746 0.000 0.620 68 E N -1.570 118.566 120.200 -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 -0.636 0.000 0.953 68 E CA -2.751 53.481 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 -0.339 8.087 8.360 -0.035 -0.087 0.458 69 P HA 0.060 4.257 4.420 -0.371 0.000 0.237 69 P C -1.660 175.567 177.300 -0.122 0.000 1.701 69 P CA 0.843 63.795 63.100 -0.246 0.000 0.955 69 P CB -1.019 30.670 31.700 -0.018 0.000 1.937 70 D N -2.044 118.283 120.400 -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 1.252 42.038 40.800 -0.024 0.000 1.476 70 D HN 0.279 8.449 8.370 -0.188 0.088 0.757 71 D N 0.536 120.960 120.400 0.040 0.000 2.404 71 D HA 0.237 4.916 4.640 0.065 0.000 0.267 71 D C -1.172 175.288 176.300 0.267 0.000 1.194 71 D CA -0.987 53.088 54.000 0.126 0.000 0.910 71 D CB 2.199 43.074 40.800 0.125 0.000 1.090 71 D HN -0.481 7.898 8.370 0.015 0.000 0.511 72 D N 5.314 125.825 120.400 0.186 0.000 2.520 72 D HA -0.005 4.747 4.640 0.187 0.000 0.243 72 D C 0.019 176.542 176.300 0.373 0.000 1.160 72 D CA -0.197 53.932 54.000 0.215 0.000 0.877 72 D CB 0.059 40.941 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 -0.203 4.866 4.420 1.081 0.000 0.213 73 P C 1.319 179.012 177.300 0.656 0.000 1.170 73 P CA 2.170 65.720 63.100 0.750 0.000 0.893 73 P CB 0.592 32.643 31.700 0.586 0.000 0.784 74 I N -2.402 118.369 120.570 0.336 0.000 2.194 74 I HA -0.547 3.690 4.170 0.112 0.000 0.246 74 I C 2.206 178.411 176.117 0.147 0.000 1.093 74 I CA 4.415 65.807 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 0.338 8.716 8.210 0.279 0.000 0.413 75 E N -1.837 118.464 120.200 0.169 0.000 2.208 75 E HA -0.287 4.103 4.350 0.067 0.000 0.193 75 E C 2.364 179.077 176.600 0.188 0.000 0.988 75 E CA 3.279 59.754 56.400 0.125 0.000 0.828 75 E CB -0.468 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 1.258 121.652 120.200 0.324 0.000 2.006 76 E HA -0.334 4.171 4.350 0.258 0.000 0.192 76 E C 1.422 178.325 176.600 0.505 0.000 0.993 76 E CA 2.763 59.393 56.400 0.383 0.000 0.808 76 E CB -0.438 29.527 29.700 0.441 0.000 0.764 76 E HN -0.203 8.247 8.360 0.388 0.142 0.449 77 H N -0.061 119.292 119.070 0.473 0.000 2.265 77 H HA -0.387 4.387 4.556 0.363 0.000 0.295 77 H C 2.321 177.761 175.328 0.188 0.000 1.084 77 H CA 2.934 59.157 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 -0.229 8.529 8.280 0.796 0.000 0.487 78 K N -1.663 118.712 120.400 -0.042 0.000 2.044 78 K HA -0.393 3.821 4.320 -0.337 -0.096 0.210 78 K C 1.517 178.111 176.600 -0.010 0.000 1.049 78 K CA 2.786 58.981 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 -0.573 7.699 8.250 0.037 0.000 0.443 79 K N -3.461 116.975 120.400 0.059 0.000 2.089 79 K HA -0.326 3.972 4.320 -0.035 0.000 0.210 79 K C 2.230 178.798 176.600 -0.054 0.000 1.048 79 K CA 2.448 58.733 56.287 -0.004 0.000 0.926 79 K CB -0.317 32.181 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 -4.513 114.608 119.070 0.084 0.000 2.465 80 H HA 0.071 4.665 4.556 0.065 0.000 0.289 80 H C -0.083 175.302 175.328 0.094 0.000 1.022 80 H CA 1.782 57.888 56.048 0.097 0.000 1.340 80 H CB 1.623 31.471 29.762 0.142 0.000 1.437 80 H HN -0.628 7.767 8.280 0.352 0.097 0.539 81 S N -3.167 112.655 115.700 0.203 0.000 2.606 81 S HA 0.145 4.648 4.470 0.055 0.000 0.290 81 S C -1.438 173.091 174.600 -0.117 0.000 1.103 81 S CA -0.247 58.014 58.200 0.102 0.000 0.870 81 S CB 1.595 64.915 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 4.406 120.030 115.700 -0.128 0.000 2.582 82 S HA 0.178 4.370 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 -0.660 108.143 108.800 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 0.838 46.020 45.100 0.136 0.000 0.757 83 G HN -0.502 7.726 8.290 0.062 0.100 0.560 84 C N 0.503 119.942 119.300 0.231 0.000 2.256 84 C HA 0.161 4.934 4.460 0.521 0.000 0.333 84 C C 0.541 175.611 174.990 0.133 0.000 1.183 84 C CA -0.680 58.530 59.018 0.321 0.000 1.692 84 C CB -2.218 25.779 27.740 0.427 0.000 2.274 84 C HN -0.106 8.081 8.230 -0.007 0.039 0.509 85 A N 6.720 129.671 122.820 0.218 0.000 2.235 85 A HA -0.151 4.184 4.320 0.025 0.000 0.208 85 A C 0.044 177.631 177.584 0.005 0.000 1.172 85 A CA 2.096 54.188 52.037 0.092 0.000 0.786 85 A CB -0.282 18.821 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 -5.716 114.102 119.950 -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 -0.372 57.489 58.000 -0.232 0.000 1.444 86 F CB -0.258 38.510 39.000 -0.386 0.000 1.114 86 F HN -0.517 7.798 8.300 0.160 0.080 0.576 87 L N -1.910 118.757 121.223 -0.928 0.000 1.997 87 L HA -0.369 3.172 4.340 -1.331 0.000 0.216 87 L C 1.689 178.273 176.870 -0.477 0.000 1.074 87 L CA 2.469 56.792 54.840 -0.862 0.000 0.763 87 L CB -0.346 41.434 42.059 -0.465 0.000 0.890 87 L HN -0.877 7.010 8.230 -0.515 0.034 0.434 88 S N -4.408 111.120 115.700 -0.287 0.000 2.383 88 S HA -0.128 4.249 4.470 -0.156 0.000 0.227 88 S C 0.772 175.290 174.600 -0.137 0.000 1.026 88 S CA 1.435 59.533 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 -0.209 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 1.527 63.792 62.300 -0.058 0.000 1.194 89 V CB 0.193 32.017 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 3.935 124.321 120.400 -0.024 0.000 3.084 90 K HA 0.141 4.459 4.320 -0.003 0.000 0.210 90 K C -1.450 175.154 176.600 0.006 0.000 1.137 90 K CA -0.925 55.356 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 -1.639 118.770 120.400 0.014 0.000 2.463 91 K HA 0.338 4.816 4.320 0.014 -0.149 0.255 91 K C 0.317 176.933 176.600 0.027 0.000 0.942 91 K CA -1.623 54.672 56.287 0.012 0.000 0.814 91 K CB 0.798 33.294 32.500 -0.005 0.000 1.122 91 K HN -0.591 7.670 8.250 0.018 0.000 0.425 92 Q N 2.799 122.624 119.800 0.042 0.000 2.450 92 Q HA -0.244 4.154 4.340 0.097 0.000 0.294 92 Q C 1.447 177.497 176.000 0.085 0.000 1.129 92 Q CA 0.880 56.729 55.803 0.077 0.000 0.970 92 Q CB 0.338 29.120 28.738 0.073 0.000 1.294 92 Q HN 0.232 8.729 8.270 0.035 -0.206 0.453 93 F N 1.566 121.505 119.950 -0.019 0.000 2.087 93 F HA -0.414 4.074 4.527 -0.065 0.000 0.299 93 F C -0.138 175.603 175.800 -0.098 0.000 1.100 93 F CA 3.560 61.520 58.000 -0.067 0.000 1.226 93 F CB 0.159 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 -3.049 117.285 120.200 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 0.565 57.035 56.400 0.117 0.000 0.892 94 E CB -0.965 28.789 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 -1.621 118.588 120.200 0.015 0.000 2.288 95 E HA 0.058 4.411 4.350 0.004 0.000 0.200 95 E C 0.512 177.097 176.600 -0.025 0.000 0.880 95 E CA 0.785 57.185 56.400 0.000 0.000 0.971 95 E CB 1.948 31.654 29.700 0.010 0.000 0.954 95 E HN 0.096 8.240 8.360 0.015 0.226 0.489 96 L N -2.615 118.576 121.223 -0.052 0.000 2.461 96 L HA -0.013 4.305 4.340 -0.037 0.000 0.259 96 L C 0.155 176.985 176.870 -0.067 0.000 1.248 96 L CA -0.130 54.673 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 7.589 8.230 -0.062 0.000 0.516 97 T N -1.787 112.740 114.554 -0.046 0.000 2.928 97 T HA 0.171 4.499 4.350 -0.038 0.000 0.284 97 T C 1.144 175.828 174.700 -0.026 0.000 1.008 97 T CA -1.790 60.290 62.100 -0.034 0.000 1.057 97 T CB 1.400 70.258 68.868 -0.016 0.000 1.018 97 T HN 0.019 8.238 8.240 -0.035 0.000 0.493 98 L N 3.196 124.409 121.223 -0.017 0.000 2.013 98 L HA -0.400 3.963 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 3.624 58.477 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 -3.930 104.874 108.800 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 0.349 8.640 8.290 0.002 0.000 0.571 100 E N 1.297 121.506 120.200 0.014 0.000 2.152 100 E HA -0.198 4.164 4.350 0.019 0.000 0.192 100 E C 1.815 178.450 176.600 0.059 0.000 0.983 100 E CA 2.075 58.490 56.400 0.025 0.000 0.818 100 E CB -0.039 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 0.990 120.856 119.950 -0.139 0.000 2.084 101 F HA -0.275 4.159 4.527 -0.155 0.000 0.296 101 F C 1.338 177.026 175.800 -0.186 0.000 1.111 101 F CA 2.260 60.134 58.000 -0.211 0.000 1.224 101 F CB 0.063 38.838 39.000 -0.376 0.000 0.991 101 F HN -0.743 7.494 8.300 0.117 0.133 0.471 102 L N -1.698 119.286 121.223 -0.399 0.000 2.046 102 L HA -0.340 3.532 4.340 -0.781 0.000 0.208 102 L C 2.458 179.206 176.870 -0.204 0.000 1.077 102 L CA 2.717 57.289 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 0.000 8.139 8.230 -0.152 0.000 0.432 103 K N -2.410 117.940 120.400 -0.084 0.000 2.160 103 K HA -0.379 3.935 4.320 -0.011 0.000 0.206 103 K C 2.481 179.122 176.600 0.068 0.000 1.047 103 K CA 2.973 59.257 56.287 -0.004 0.000 0.930 103 K CB -0.244 32.265 32.500 0.016 0.000 0.720 103 K HN -0.606 7.599 8.250 -0.075 0.000 0.450 104 L N -2.501 118.796 121.223 0.123 0.000 2.056 104 L HA -0.314 4.328 4.340 0.504 0.000 0.207 104 L C 1.437 178.574 176.870 0.446 0.000 1.078 104 L CA 3.045 58.139 54.840 0.423 0.000 0.749 104 L CB -0.760 41.579 42.059 0.467 0.000 0.901 104 L HN -0.583 7.524 8.230 0.033 0.143 0.433 105 D N -0.335 120.189 120.400 0.207 0.000 2.172 105 D HA -0.389 4.481 4.640 0.382 0.000 0.196 105 D C 2.674 179.028 176.300 0.089 0.000 0.999 105 D CA 3.837 57.943 54.000 0.178 0.000 0.856 105 D CB -0.411 40.395 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 -1.922 118.602 120.500 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 2.670 58.771 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 -0.466 119.684 120.200 -0.083 0.000 2.031 107 E HA -0.354 3.905 4.350 -0.152 0.000 0.193 107 E C 2.082 178.361 176.600 -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 29.158 29.700 -0.183 0.000 0.752 107 E HN -0.347 7.924 8.360 0.018 0.100 0.447 108 R N 0.203 120.185 120.500 -0.862 0.000 2.097 108 R HA -0.434 3.207 4.340 -1.165 0.000 0.236 108 R C 2.283 178.449 176.300 -0.224 0.000 1.135 108 R CA 3.536 59.172 56.100 -0.773 0.000 0.934 108 R CB -0.130 29.951 30.300 -0.365 0.000 0.846 108 R HN -0.018 7.796 8.270 -0.760 0.000 0.431 109 A N -2.611 120.161 122.820 -0.081 0.000 1.978 109 A HA -0.257 4.091 4.320 0.047 0.000 0.220 109 A C 2.252 179.832 177.584 -0.008 0.000 1.170 109 A CA 2.990 55.028 52.037 0.003 0.000 0.636 109 A CB -0.975 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 -1.587 118.781 120.400 -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 3.447 59.714 56.287 -0.034 0.000 0.933 110 K CB -0.149 32.319 32.500 -0.054 0.000 0.714 110 K HN -0.338 7.733 8.250 -0.098 0.120 0.438 111 N N -0.815 117.881 118.700 -0.005 0.000 2.166 111 N HA -0.331 4.462 4.740 0.087 0.000 0.186 111 N C 1.820 177.478 175.510 0.246 0.000 1.019 111 N CA 3.752 56.879 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 0.480 121.036 120.400 0.260 0.000 2.063 112 K HA -0.294 3.850 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 2.836 59.135 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 7.906 8.250 0.226 0.012 0.442 113 I N -1.179 119.380 120.570 -0.017 0.000 2.315 113 I HA -0.400 3.746 4.170 -0.040 0.000 0.248 113 I C 1.405 177.503 176.117 -0.031 0.000 1.117 113 I CA 3.753 65.036 61.300 -0.028 0.000 1.404 113 I CB 0.141 38.134 38.000 -0.012 0.000 1.071 113 I HN -0.716 7.501 8.210 0.012 0.000 0.419 114 A N -0.698 122.116 122.820 -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 2.711 54.746 52.037 -0.003 0.000 0.636 114 A CB -0.546 18.471 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 -1.855 118.502 120.400 -0.072 0.000 2.044 115 K HA -0.299 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 32.444 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 -1.690 118.462 120.200 -0.080 0.000 2.001 116 E HA -0.164 4.151 4.350 -0.058 0.000 0.193 116 E C 1.109 177.688 176.600 -0.035 0.000 0.994 116 E CA 1.823 58.190 56.400 -0.056 0.000 0.815 116 E CB 0.407 30.076 29.700 -0.052 0.000 0.770 116 E HN -0.141 8.163 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