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 1bip_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVGTScIPGM AIPHNPLDSc RWYVSTRTcG VGPRLATQEM KARccRQLEA DATA SEQUENCE IPAYcRcEAV RILMDGVVTS SGQHEGRLLQ DLPGcPRQVQ RAFAPKLVTE DATA SEQUENCE VEcNLATIHG GPFcLSLLGA GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.472 4.470 0.003 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 V N -0.525 119.391 119.914 0.004 0.000 5.031 2 V HA 0.190 4.314 4.120 0.005 0.000 0.141 2 V C -0.098 176.001 176.094 0.007 0.000 0.996 2 V CA 0.532 62.836 62.300 0.006 0.000 1.362 2 V CB -0.177 31.651 31.823 0.007 0.000 2.079 2 V HN -0.032 8.160 8.190 0.004 0.000 0.492 3 G N 2.593 111.399 108.800 0.009 0.000 3.964 3 G HA2 0.073 4.041 3.960 0.014 0.000 0.289 3 G HA3 0.073 4.042 3.960 0.016 0.000 0.289 3 G C -0.353 174.554 174.900 0.010 0.000 1.176 3 G CA 0.034 45.142 45.100 0.013 0.000 1.553 3 G HN -0.028 8.267 8.290 0.009 0.000 0.588 4 T N 2.442 116.999 114.554 0.006 0.000 3.214 4 T HA 0.160 4.511 4.350 0.002 0.000 0.264 4 T C -0.132 174.567 174.700 -0.001 0.000 1.012 4 T CA -1.513 60.588 62.100 0.002 0.000 0.901 4 T CB 0.148 69.016 68.868 -0.001 0.000 1.070 4 T HN 0.067 8.266 8.240 0.004 0.045 0.561 5 S N 0.872 116.574 115.700 0.003 0.000 2.592 5 S HA -0.137 4.323 4.470 -0.018 0.000 0.256 5 S C -0.511 174.087 174.600 -0.003 0.000 1.369 5 S CA 0.151 58.349 58.200 -0.004 0.000 0.984 5 S CB 0.563 63.770 63.200 0.012 0.000 0.919 5 S HN -0.514 7.723 8.310 0.010 0.080 0.576 6 c N -1.281 117.308 118.600 -0.018 0.000 1.217 6 c HA -0.327 4.225 4.570 -0.029 0.000 0.190 6 c C -1.353 172.721 174.090 -0.026 0.000 0.580 6 c CA 0.195 56.515 56.329 -0.015 0.000 3.041 6 c CB -1.117 41.403 42.510 0.017 0.000 2.244 6 c HN 0.063 8.268 8.230 -0.041 0.000 0.545 7 I N 3.220 123.770 120.570 -0.035 0.000 2.575 7 I HA 0.173 4.323 4.170 -0.033 0.000 0.285 7 I C 0.138 176.220 176.117 -0.059 0.000 1.085 7 I CA -1.896 59.381 61.300 -0.039 0.000 1.403 7 I CB 0.319 38.298 38.000 -0.035 0.000 1.409 7 I HN -0.083 8.105 8.210 -0.037 0.000 0.557 8 P HA 0.106 4.523 4.420 -0.160 -0.093 0.195 8 P C 1.604 178.778 177.300 -0.210 0.000 1.086 8 P CA 1.143 64.143 63.100 -0.167 0.000 0.798 8 P CB 0.427 32.020 31.700 -0.179 0.000 0.679 9 G N -3.146 105.511 108.800 -0.238 0.000 2.657 9 G HA2 -0.271 3.568 3.960 -0.202 0.000 0.224 9 G HA3 -0.271 3.709 3.960 0.033 0.000 0.224 9 G C -0.510 174.361 174.900 -0.047 0.000 1.086 9 G CA 1.714 46.746 45.100 -0.114 0.000 0.730 9 G HN 0.319 8.476 8.290 -0.221 0.000 0.602 10 M N -0.132 119.440 119.600 -0.047 0.000 2.114 10 M HA 0.094 4.564 4.480 -0.016 0.000 0.332 10 M C -0.640 175.638 176.300 -0.036 0.000 1.014 10 M CA -0.760 54.523 55.300 -0.028 0.000 0.956 10 M CB 0.859 33.448 32.600 -0.018 0.000 1.551 10 M HN -0.819 7.363 8.290 -0.059 0.072 0.427 11 A N 3.783 126.586 122.820 -0.029 0.000 2.097 11 A HA -0.324 3.985 4.320 -0.017 0.000 0.229 11 A C -1.387 176.177 177.584 -0.033 0.000 0.571 11 A CA 2.284 54.306 52.037 -0.025 0.000 1.156 11 A CB -1.468 17.518 19.000 -0.024 0.000 1.413 11 A HN 0.815 8.952 8.150 -0.022 0.000 0.705 12 I N -1.266 119.270 120.570 -0.058 0.000 2.750 12 I HA 0.406 4.546 4.170 -0.050 0.000 0.279 12 I C -2.751 173.280 176.117 -0.143 0.000 1.206 12 I CA -3.202 58.054 61.300 -0.073 0.000 1.101 12 I CB 1.040 39.003 38.000 -0.062 0.000 1.431 12 I HN -0.349 7.735 8.210 -0.067 0.085 0.551 13 P HA 0.004 4.301 4.420 -0.332 -0.076 0.275 13 P C -1.137 176.035 177.300 -0.213 0.000 1.266 13 P CA -0.816 62.169 63.100 -0.192 0.000 0.793 13 P CB 0.471 32.150 31.700 -0.036 0.000 1.074 14 H N -0.611 118.464 119.070 0.009 0.000 2.707 14 H HA -0.116 4.441 4.556 0.002 0.000 0.359 14 H C 0.011 175.347 175.328 0.014 0.000 1.113 14 H CA 1.260 57.313 56.048 0.008 0.000 1.422 14 H CB 0.438 30.206 29.762 0.009 0.000 1.443 14 H HN 0.102 8.273 8.280 -0.181 0.000 0.591 15 N N 0.220 118.989 118.700 0.115 0.000 2.753 15 N HA -0.193 4.579 4.740 0.054 0.000 0.252 15 N C -2.367 173.172 175.510 0.048 0.000 1.071 15 N CA 0.003 53.096 53.050 0.071 0.000 0.690 15 N CB -0.582 37.955 38.487 0.082 0.000 0.906 15 N HN 0.373 8.820 8.380 0.112 0.000 0.552 16 P HA 0.131 4.564 4.420 0.021 0.000 0.276 16 P C -0.689 176.627 177.300 0.026 0.000 1.244 16 P CA -0.703 62.409 63.100 0.020 0.000 0.801 16 P CB 1.025 32.728 31.700 0.004 0.000 1.006 17 L N -5.231 116.011 121.223 0.031 0.000 3.678 17 L HA -0.396 3.971 4.340 0.046 0.000 0.425 17 L C 0.823 177.721 176.870 0.048 0.000 1.240 17 L CA 0.372 55.237 54.840 0.043 0.000 0.876 17 L CB -1.938 40.148 42.059 0.045 0.000 1.766 17 L HN 0.416 8.662 8.230 0.027 0.000 0.917 18 D N -3.084 117.349 120.400 0.055 0.000 2.123 18 D HA -0.285 4.362 4.640 0.011 0.000 0.200 18 D C 1.678 178.048 176.300 0.116 0.000 0.976 18 D CA 2.956 56.994 54.000 0.063 0.000 0.831 18 D CB -0.325 40.533 40.800 0.096 0.000 0.974 18 D HN 0.234 8.637 8.370 0.056 0.000 0.469 19 S N -0.529 115.252 115.700 0.134 0.000 2.419 19 S HA -0.220 4.400 4.470 0.250 0.000 0.233 19 S C 1.263 175.975 174.600 0.187 0.000 1.016 19 S CA 2.842 61.146 58.200 0.174 0.000 0.974 19 S CB -0.169 63.095 63.200 0.106 0.000 0.786 19 S HN 0.036 8.408 8.310 0.102 0.000 0.492 20 c N -0.226 118.459 118.600 0.142 0.000 2.457 20 c HA -0.001 4.718 4.570 0.248 0.000 0.278 20 c C 2.278 176.466 174.090 0.164 0.000 1.309 20 c CA 1.194 57.640 56.329 0.195 0.000 1.735 20 c CB -1.498 41.115 42.510 0.171 0.000 1.992 20 c HN 0.100 8.256 8.230 0.106 0.137 0.493 21 R N 0.725 121.252 120.500 0.045 0.000 2.070 21 R HA -0.360 3.930 4.340 -0.083 0.000 0.233 21 R C 1.847 178.047 176.300 -0.167 0.000 1.137 21 R CA 3.319 59.345 56.100 -0.124 0.000 0.945 21 R CB -0.761 29.381 30.300 -0.263 0.000 0.845 21 R HN -0.591 7.607 8.270 0.043 0.097 0.430 22 W N -1.224 120.101 121.300 0.041 0.000 2.425 22 W HA -0.203 4.449 4.660 -0.013 0.000 0.277 22 W C 2.387 178.909 176.519 0.004 0.000 1.231 22 W CA 1.686 59.041 57.345 0.016 0.000 1.248 22 W CB 0.088 29.567 29.460 0.032 0.000 1.117 22 W HN -0.341 7.854 8.180 0.025 0.000 0.568 23 Y N -0.476 119.900 120.300 0.126 0.000 2.293 23 Y HA -0.333 4.240 4.550 0.039 0.000 0.291 23 Y C 1.207 176.994 175.900 -0.188 0.000 1.137 23 Y CA 2.906 61.006 58.100 0.001 0.000 1.202 23 Y CB -0.271 38.196 38.460 0.011 0.000 0.990 23 Y HN -0.260 8.107 8.280 0.339 0.116 0.537 24 V N -0.867 118.856 119.914 -0.318 0.000 2.379 24 V HA -0.517 2.952 4.120 -1.085 0.000 0.245 24 V C 1.876 177.755 176.094 -0.358 0.000 1.044 24 V CA 3.975 65.908 62.300 -0.612 0.000 1.036 24 V CB -0.437 31.130 31.823 -0.427 0.000 0.664 24 V HN -0.576 7.421 8.190 -0.100 0.133 0.453 25 S N 0.931 116.544 115.700 -0.144 0.000 2.370 25 S HA -0.263 4.180 4.470 -0.045 0.000 0.226 25 S C 2.529 177.101 174.600 -0.047 0.000 1.033 25 S CA 3.906 62.102 58.200 -0.007 0.000 1.011 25 S CB -0.525 62.846 63.200 0.286 0.000 0.852 25 S HN -0.382 7.799 8.310 -0.091 0.075 0.457 26 T N 4.709 119.207 114.554 -0.092 0.000 2.770 26 T HA -0.113 4.299 4.350 -0.068 -0.103 0.258 26 T C 1.724 176.279 174.700 -0.243 0.000 1.039 26 T CA 3.750 65.770 62.100 -0.133 0.000 1.143 26 T CB 0.012 68.819 68.868 -0.101 0.000 0.866 26 T HN -0.297 7.901 8.240 -0.070 0.000 0.428 27 R N 0.456 120.676 120.500 -0.467 0.000 2.193 27 R HA -0.245 3.900 4.340 -0.325 0.000 0.229 27 R C 1.309 177.445 176.300 -0.274 0.000 1.110 27 R CA 2.922 58.751 56.100 -0.452 0.000 0.988 27 R CB 0.167 30.003 30.300 -0.774 0.000 0.871 27 R HN -0.324 7.556 8.270 -0.650 0.000 0.458 28 T N -3.532 110.866 114.554 -0.259 0.000 2.990 28 T HA 0.015 4.294 4.350 -0.118 0.000 0.237 28 T C 1.027 175.673 174.700 -0.090 0.000 1.009 28 T CA 1.835 63.845 62.100 -0.150 0.000 1.195 28 T CB 0.996 69.773 68.868 -0.153 0.000 0.885 28 T HN -0.221 7.798 8.240 -0.308 0.036 0.424 29 c N 0.759 119.313 118.600 -0.077 0.000 2.780 29 c HA 0.222 4.771 4.570 -0.034 0.000 0.287 29 c C 0.728 174.797 174.090 -0.036 0.000 1.288 29 c CA -1.115 55.191 56.329 -0.040 0.000 1.713 29 c CB -0.649 41.850 42.510 -0.018 0.000 1.955 29 c HN -0.537 7.638 8.230 -0.091 0.000 0.613 30 G N 1.171 109.937 108.800 -0.057 0.000 2.233 30 G HA2 -0.367 3.700 3.960 -0.063 0.000 0.270 30 G HA3 -0.367 3.571 3.960 -0.038 0.000 0.270 30 G C -0.594 174.288 174.900 -0.030 0.000 1.011 30 G CA 1.116 46.188 45.100 -0.048 0.000 0.762 30 G HN -0.019 8.144 8.290 -0.085 0.076 0.511 31 V N -0.298 119.608 119.914 -0.013 0.000 2.975 31 V HA 0.277 4.391 4.120 -0.010 0.000 0.318 31 V C -1.121 174.994 176.094 0.035 0.000 1.077 31 V CA -2.005 60.303 62.300 0.013 0.000 1.000 31 V CB 2.709 34.562 31.823 0.049 0.000 1.066 31 V HN -0.605 7.527 8.190 -0.017 0.048 0.452 32 G N -1.031 107.752 108.800 -0.028 0.000 2.359 32 G HA2 -0.119 3.636 3.960 -0.340 0.000 0.303 32 G HA3 -0.119 3.829 3.960 -0.020 0.000 0.303 32 G C -2.673 172.037 174.900 -0.317 0.000 1.293 32 G CA -0.967 44.032 45.100 -0.169 0.000 0.964 32 G HN -0.263 7.992 8.290 -0.057 0.000 0.531 33 P HA 0.135 4.360 4.420 -0.325 0.000 0.272 33 P C -0.787 176.409 177.300 -0.172 0.000 1.254 33 P CA -0.702 62.197 63.100 -0.334 0.000 0.795 33 P CB 0.703 32.174 31.700 -0.381 0.000 1.022 34 R N -0.496 119.928 120.500 -0.127 0.000 2.593 34 R HA 0.088 4.388 4.340 -0.066 0.000 0.282 34 R C -0.731 175.538 176.300 -0.052 0.000 1.300 34 R CA -0.063 55.992 56.100 -0.075 0.000 1.221 34 R CB -2.072 28.191 30.300 -0.062 0.000 1.157 34 R HN 0.286 8.474 8.270 -0.137 0.000 0.555 35 L N -1.459 119.742 121.223 -0.035 0.000 2.485 35 L HA 0.672 5.004 4.340 -0.012 0.000 0.245 35 L C -1.469 175.409 176.870 0.013 0.000 1.137 35 L CA -1.354 53.480 54.840 -0.010 0.000 0.954 35 L CB 1.417 43.472 42.059 -0.007 0.000 1.560 35 L HN -0.224 7.984 8.230 -0.037 0.000 0.403 36 A N -1.384 121.453 122.820 0.028 0.000 2.269 36 A HA 0.388 4.732 4.320 0.040 0.000 0.319 36 A C -0.009 177.629 177.584 0.091 0.000 1.110 36 A CA -0.579 51.485 52.037 0.046 0.000 0.847 36 A CB 1.067 20.088 19.000 0.035 0.000 1.161 36 A HN 0.295 8.460 8.150 0.024 0.000 0.497 37 T N 0.100 114.728 114.554 0.123 0.000 2.781 37 T HA -0.245 4.321 4.350 0.360 0.000 0.252 37 T C 1.401 176.200 174.700 0.165 0.000 1.039 37 T CA 2.951 65.206 62.100 0.259 0.000 1.147 37 T CB -0.458 68.580 68.868 0.283 0.000 0.865 37 T HN 0.198 8.495 8.240 0.095 0.000 0.423 38 Q N 0.117 119.974 119.800 0.094 0.000 2.248 38 Q HA -0.412 3.927 4.340 -0.002 0.000 0.208 38 Q C 1.770 177.761 176.000 -0.015 0.000 0.984 38 Q CA 3.172 58.988 55.803 0.021 0.000 0.875 38 Q CB -1.492 27.262 28.738 0.027 0.000 0.910 38 Q HN 0.539 8.868 8.270 0.099 0.000 0.433 39 E N -0.894 119.311 120.200 0.009 0.000 2.072 39 E HA -0.200 4.145 4.350 -0.008 0.000 0.190 39 E C 1.989 178.579 176.600 -0.017 0.000 0.982 39 E CA 2.255 58.654 56.400 -0.000 0.000 0.803 39 E CB -0.873 28.837 29.700 0.016 0.000 0.755 39 E HN 0.450 8.791 8.360 0.036 0.040 0.453 40 M N 1.420 121.019 119.600 -0.001 0.000 2.067 40 M HA -0.359 4.138 4.480 0.028 0.000 0.260 40 M C 2.090 178.285 176.300 -0.175 0.000 1.069 40 M CA 3.784 59.080 55.300 -0.008 0.000 1.117 40 M CB 0.210 32.903 32.600 0.155 0.000 1.334 40 M HN -0.591 7.645 8.290 0.043 0.080 0.407 41 K N -1.023 119.123 120.400 -0.424 0.000 2.113 41 K HA -0.407 3.534 4.320 -0.632 0.000 0.208 41 K C 1.936 178.410 176.600 -0.209 0.000 1.047 41 K CA 3.422 59.399 56.287 -0.516 0.000 0.928 41 K CB -0.079 32.081 32.500 -0.566 0.000 0.716 41 K HN -0.181 7.825 8.250 -0.407 0.000 0.446 42 A N -1.982 120.761 122.820 -0.129 0.000 1.933 42 A HA -0.306 3.977 4.320 -0.061 0.000 0.218 42 A C 1.840 179.396 177.584 -0.048 0.000 1.175 42 A CA 3.056 55.054 52.037 -0.066 0.000 0.628 42 A CB -0.643 18.333 19.000 -0.040 0.000 0.814 42 A HN -0.394 7.583 8.150 -0.127 0.096 0.444 43 R N -1.355 119.119 120.500 -0.043 0.000 2.096 43 R HA -0.217 4.118 4.340 -0.007 0.000 0.235 43 R C 2.153 178.444 176.300 -0.014 0.000 1.127 43 R CA 2.207 58.298 56.100 -0.015 0.000 0.968 43 R CB -0.750 29.555 30.300 0.007 0.000 0.861 43 R HN -0.404 7.723 8.270 -0.055 0.110 0.440 44 c N -0.633 117.945 118.600 -0.036 0.000 2.440 44 c HA -0.133 4.441 4.570 0.007 0.000 0.278 44 c C 2.460 176.539 174.090 -0.018 0.000 1.295 44 c CA 3.490 59.807 56.329 -0.018 0.000 1.738 44 c CB -2.363 40.128 42.510 -0.032 0.000 1.987 44 c HN -0.317 7.754 8.230 -0.073 0.115 0.492 45 c N 0.292 118.873 118.600 -0.032 0.000 2.450 45 c HA -0.255 4.303 4.570 -0.021 0.000 0.279 45 c C 1.955 176.036 174.090 -0.015 0.000 1.335 45 c CA 4.062 60.377 56.329 -0.024 0.000 1.749 45 c CB -2.101 40.392 42.510 -0.030 0.000 1.963 45 c HN -0.023 8.071 8.230 -0.049 0.107 0.501 46 R N 0.006 120.499 120.500 -0.012 0.000 2.092 46 R HA -0.301 4.035 4.340 -0.006 0.000 0.231 46 R C 2.218 178.517 176.300 -0.002 0.000 1.119 46 R CA 2.882 58.978 56.100 -0.006 0.000 0.970 46 R CB -0.422 29.876 30.300 -0.003 0.000 0.864 46 R HN -0.215 7.937 8.270 -0.016 0.108 0.440 47 Q N -1.216 118.585 119.800 0.001 0.000 2.245 47 Q HA -0.229 4.115 4.340 0.005 0.000 0.201 47 Q C 2.040 178.042 176.000 0.002 0.000 0.955 47 Q CA 2.809 58.615 55.803 0.005 0.000 0.870 47 Q CB -0.070 28.676 28.738 0.013 0.000 0.945 47 Q HN -0.346 7.823 8.270 -0.001 0.101 0.461 48 L N 0.861 122.083 121.223 -0.002 0.000 2.027 48 L HA -0.256 4.082 4.340 -0.003 0.000 0.206 48 L C 1.335 178.201 176.870 -0.006 0.000 1.074 48 L CA 2.991 57.828 54.840 -0.005 0.000 0.745 48 L CB -0.352 41.701 42.059 -0.010 0.000 0.898 48 L HN -0.037 8.052 8.230 -0.004 0.139 0.433 49 E N -2.420 117.776 120.200 -0.006 0.000 2.112 49 E HA -0.351 3.995 4.350 -0.006 0.000 0.190 49 E C 2.236 178.837 176.600 0.001 0.000 0.979 49 E CA 2.403 58.801 56.400 -0.004 0.000 0.814 49 E CB 0.221 29.918 29.700 -0.006 0.000 0.762 49 E HN -0.544 7.811 8.360 -0.007 0.000 0.460 50 A N -1.201 121.619 122.820 0.001 0.000 1.948 50 A HA -0.214 4.107 4.320 0.002 0.000 0.220 50 A C 0.681 178.267 177.584 0.004 0.000 1.177 50 A CA 2.080 54.118 52.037 0.002 0.000 0.636 50 A CB -0.053 18.947 19.000 0.001 0.000 0.815 50 A HN -0.599 7.550 8.150 -0.001 0.000 0.449 51 I N 0.407 120.979 120.570 0.004 0.000 2.308 51 I HA 0.182 4.355 4.170 0.005 0.000 0.293 51 I C -2.302 173.826 176.117 0.019 0.000 1.078 51 I CA -2.700 58.605 61.300 0.007 0.000 1.292 51 I CB 0.023 38.024 38.000 0.002 0.000 1.423 51 I HN -0.779 7.416 8.210 0.002 0.015 0.493 52 P HA 0.001 4.457 4.420 0.060 0.000 0.269 52 P C 0.079 177.424 177.300 0.075 0.000 1.209 52 P CA -0.423 62.726 63.100 0.081 0.000 0.776 52 P CB 0.693 32.470 31.700 0.129 0.000 0.876 53 A N 0.304 123.139 122.820 0.026 0.000 2.042 53 A HA -0.267 4.003 4.320 -0.083 0.000 0.222 53 A C 0.893 178.380 177.584 -0.162 0.000 1.167 53 A CA 2.035 54.007 52.037 -0.109 0.000 0.649 53 A CB -0.394 18.471 19.000 -0.226 0.000 0.809 53 A HN 0.374 8.547 8.150 0.039 0.000 0.457 54 Y N -1.729 118.541 120.300 -0.049 0.000 2.537 54 Y HA -0.277 4.240 4.550 -0.055 0.000 0.339 54 Y C -0.870 175.010 175.900 -0.033 0.000 1.066 54 Y CA 1.166 59.238 58.100 -0.046 0.000 1.357 54 Y CB -1.120 37.313 38.460 -0.044 0.000 1.175 54 Y HN -0.356 8.061 8.280 0.296 0.041 0.525 55 c N -1.279 117.362 118.600 0.068 0.000 4.593 55 c HA -0.423 4.166 4.570 0.032 0.000 0.263 55 c C 0.551 174.654 174.090 0.022 0.000 1.378 55 c CA 0.476 56.831 56.329 0.043 0.000 1.666 55 c CB -2.963 39.578 42.510 0.050 0.000 1.603 55 c HN 0.803 9.045 8.230 0.021 0.000 0.704 56 R N 0.913 121.419 120.500 0.010 0.000 2.280 56 R HA -0.374 3.970 4.340 0.006 0.000 0.209 56 R C 1.054 177.354 176.300 0.001 0.000 1.059 56 R CA 3.639 59.739 56.100 -0.000 0.000 0.847 56 R CB -0.194 30.095 30.300 -0.019 0.000 0.763 56 R HN -0.431 7.653 8.270 -0.001 0.185 0.452 57 c N -2.254 116.345 118.600 -0.001 0.000 2.393 57 c HA -0.372 4.199 4.570 0.001 0.000 0.275 57 c C 2.529 176.623 174.090 0.007 0.000 1.170 57 c CA 2.758 59.090 56.329 0.004 0.000 1.827 57 c CB -1.911 40.606 42.510 0.011 0.000 2.131 57 c HN 0.421 8.647 8.230 -0.007 0.000 0.474 58 E N -0.175 120.030 120.200 0.010 0.000 2.086 58 E HA -0.545 3.812 4.350 0.011 0.000 0.205 58 E C 1.434 178.036 176.600 0.004 0.000 1.027 58 E CA 3.120 59.525 56.400 0.008 0.000 0.830 58 E CB -0.253 29.452 29.700 0.009 0.000 0.751 58 E HN -0.362 7.979 8.360 0.011 0.026 0.456 59 A N -1.550 121.270 122.820 0.001 0.000 1.915 59 A HA -0.339 3.978 4.320 -0.005 0.000 0.220 59 A C 2.168 179.755 177.584 0.005 0.000 1.198 59 A CA 3.217 55.254 52.037 -0.001 0.000 0.647 59 A CB -0.875 18.123 19.000 -0.002 0.000 0.825 59 A HN -0.327 7.823 8.150 0.001 0.000 0.456 60 V N -1.285 118.634 119.914 0.008 0.000 2.282 60 V HA -0.509 3.621 4.120 0.017 0.000 0.249 60 V C 1.953 178.053 176.094 0.010 0.000 1.057 60 V CA 4.025 66.332 62.300 0.012 0.000 1.032 60 V CB -0.738 31.091 31.823 0.011 0.000 0.645 60 V HN -0.415 7.774 8.190 0.007 0.005 0.447 61 R N -0.992 119.513 120.500 0.008 0.000 2.080 61 R HA -0.324 4.021 4.340 0.008 0.000 0.236 61 R C 2.378 178.682 176.300 0.006 0.000 1.137 61 R CA 2.730 58.835 56.100 0.007 0.000 0.943 61 R CB -0.893 29.411 30.300 0.007 0.000 0.846 61 R HN -0.583 7.609 8.270 0.007 0.082 0.431 62 I N -2.423 118.150 120.570 0.004 0.000 2.399 62 I HA -0.330 3.841 4.170 0.000 0.000 0.254 62 I C 1.333 177.455 176.117 0.009 0.000 1.146 62 I CA 2.540 63.842 61.300 0.003 0.000 1.412 62 I CB -1.206 36.794 38.000 0.001 0.000 1.076 62 I HN -0.285 7.859 8.210 0.003 0.068 0.432 63 L N -1.564 119.664 121.223 0.009 0.000 2.095 63 L HA -0.313 4.032 4.340 0.008 0.000 0.204 63 L C 1.547 178.419 176.870 0.005 0.000 1.080 63 L CA 3.426 58.270 54.840 0.006 0.000 0.759 63 L CB 0.204 42.266 42.059 0.005 0.000 0.914 63 L HN -0.503 7.570 8.230 0.008 0.163 0.439 64 M N -1.394 118.210 119.600 0.007 0.000 2.115 64 M HA -0.329 4.154 4.480 0.004 0.000 0.261 64 M C 2.014 178.321 176.300 0.011 0.000 1.079 64 M CA 3.809 59.114 55.300 0.007 0.000 1.143 64 M CB -0.176 32.429 32.600 0.009 0.000 1.332 64 M HN -0.612 7.596 8.290 0.009 0.087 0.421 65 D N -3.317 117.090 120.400 0.012 0.000 2.289 65 D HA -0.025 4.626 4.640 0.019 0.000 0.207 65 D C -0.128 176.185 176.300 0.023 0.000 0.966 65 D CA 1.616 55.626 54.000 0.016 0.000 0.868 65 D CB 1.476 42.284 40.800 0.012 0.000 0.943 65 D HN -0.051 8.325 8.370 0.010 0.000 0.514 66 G N -2.537 106.273 108.800 0.017 0.000 2.721 66 G HA2 -0.315 3.909 3.960 0.023 0.000 0.686 66 G HA3 -0.315 3.672 3.960 0.045 0.000 0.686 66 G C -1.297 173.593 174.900 -0.017 0.000 1.236 66 G CA -0.689 44.423 45.100 0.020 0.000 0.786 66 G HN -0.873 7.321 8.290 0.013 0.103 0.616 67 V N 0.902 120.794 119.914 -0.037 0.000 2.919 67 V HA 0.529 4.595 4.120 -0.090 0.000 0.316 67 V C -1.195 174.768 176.094 -0.217 0.000 1.077 67 V CA -2.768 59.483 62.300 -0.082 0.000 0.977 67 V CB 4.007 35.825 31.823 -0.009 0.000 1.039 67 V HN -0.235 7.952 8.190 -0.006 0.000 0.441 68 V N 3.759 123.521 119.914 -0.253 0.000 2.881 68 V HA 0.622 4.538 4.120 -0.539 -0.119 0.316 68 V C -0.068 175.968 176.094 -0.098 0.000 1.070 68 V CA -1.633 60.447 62.300 -0.367 0.000 0.976 68 V CB 3.409 34.976 31.823 -0.427 0.000 1.038 68 V HN 0.333 8.428 8.190 -0.159 0.000 0.446 69 T N 1.082 115.603 114.554 -0.055 0.000 2.942 69 T HA 0.345 4.737 4.350 0.070 0.000 0.289 69 T C 0.697 175.404 174.700 0.012 0.000 1.044 69 T CA -2.340 59.764 62.100 0.007 0.000 1.023 69 T CB 2.317 71.140 68.868 -0.076 0.000 1.123 69 T HN 0.236 8.436 8.240 -0.067 0.000 0.512 70 S N 0.666 116.382 115.700 0.027 0.000 2.419 70 S HA -0.140 4.342 4.470 0.021 0.000 0.233 70 S C 0.768 175.377 174.600 0.016 0.000 1.016 70 S CA 2.206 60.419 58.200 0.022 0.000 0.974 70 S CB -0.150 63.067 63.200 0.028 0.000 0.786 70 S HN 0.170 8.510 8.310 0.050 0.000 0.492 71 S N -1.714 113.990 115.700 0.006 0.000 2.481 71 S HA -0.077 4.397 4.470 0.006 0.000 0.231 71 S C 0.265 174.875 174.600 0.016 0.000 0.996 71 S CA 0.631 58.833 58.200 0.003 0.000 0.942 71 S CB 0.672 63.863 63.200 -0.015 0.000 0.768 71 S HN -0.085 8.194 8.310 -0.003 0.030 0.520 72 G N 1.396 110.216 108.800 0.033 0.000 2.148 72 G HA2 -0.339 3.672 3.960 0.085 0.000 0.203 72 G HA3 -0.339 3.651 3.960 0.050 0.000 0.203 72 G C -1.066 173.900 174.900 0.111 0.000 0.993 72 G CA -0.274 44.867 45.100 0.068 0.000 0.661 72 G HN -0.353 7.779 8.290 0.026 0.174 0.518 73 Q N -1.061 118.792 119.800 0.089 0.000 2.215 73 Q HA 0.285 4.695 4.340 0.116 0.000 0.256 73 Q C -0.974 175.153 176.000 0.211 0.000 0.972 73 Q CA -1.318 54.551 55.803 0.111 0.000 0.889 73 Q CB 2.868 31.611 28.738 0.009 0.000 1.281 73 Q HN -0.421 7.872 8.270 0.038 0.000 0.456 74 H N 0.054 119.111 119.070 -0.022 0.000 2.670 74 H HA 0.741 5.441 4.556 0.005 -0.141 0.361 74 H C -0.301 175.025 175.328 -0.004 0.000 1.169 74 H CA -1.456 54.589 56.048 -0.005 0.000 1.198 74 H CB 3.144 32.908 29.762 0.002 0.000 1.700 74 H HN 0.191 8.604 8.280 0.222 0.000 0.542 75 E N -1.397 118.863 120.200 0.100 0.000 2.442 75 E HA 0.214 4.608 4.350 0.072 0.000 0.271 75 E C -0.491 176.148 176.600 0.065 0.000 1.002 75 E CA -1.276 55.169 56.400 0.075 0.000 0.864 75 E CB 4.086 33.832 29.700 0.077 0.000 1.573 75 E HN 0.282 8.673 8.360 0.053 0.000 0.456 76 G N -0.104 108.729 108.800 0.055 0.000 2.574 76 G HA2 -0.405 3.570 3.960 0.025 0.000 0.282 76 G HA3 -0.405 3.574 3.960 0.033 0.000 0.282 76 G C -1.072 173.844 174.900 0.027 0.000 1.257 76 G CA 0.744 45.864 45.100 0.034 0.000 0.956 76 G HN 0.130 8.456 8.290 0.060 0.000 0.560 77 R N -2.430 118.081 120.500 0.018 0.000 3.863 77 R HA -0.373 4.117 4.340 0.012 -0.143 0.313 77 R C 0.161 176.460 176.300 -0.002 0.000 1.202 77 R CA 1.084 57.194 56.100 0.016 0.000 0.852 77 R CB -1.479 28.846 30.300 0.041 0.000 1.292 77 R HN -0.151 8.043 8.270 0.015 0.085 0.519 78 L N -4.853 116.357 121.223 -0.021 0.000 2.492 78 L HA -0.107 4.212 4.340 -0.035 0.000 0.223 78 L C 0.205 177.027 176.870 -0.079 0.000 1.132 78 L CA 0.488 55.297 54.840 -0.051 0.000 0.850 78 L CB 0.065 42.078 42.059 -0.076 0.000 0.966 78 L HN -0.314 7.858 8.230 -0.019 0.046 0.454 79 L N 0.807 121.991 121.223 -0.065 0.000 2.774 79 L HA -0.288 3.990 4.340 -0.104 0.000 0.284 79 L C -1.046 175.793 176.870 -0.052 0.000 1.149 79 L CA 0.915 55.715 54.840 -0.068 0.000 1.069 79 L CB -1.271 40.767 42.059 -0.035 0.000 1.407 79 L HN -0.471 7.690 8.230 -0.045 0.041 0.460 80 Q N 3.451 123.211 119.800 -0.068 0.000 2.668 80 Q HA 0.184 4.507 4.340 -0.029 0.000 0.298 80 Q C -1.677 174.297 176.000 -0.043 0.000 1.071 80 Q CA -1.996 53.781 55.803 -0.043 0.000 0.789 80 Q CB 3.716 32.433 28.738 -0.035 0.000 1.497 80 Q HN -0.474 7.735 8.270 -0.102 0.000 0.460 81 D N 0.837 121.222 120.400 -0.024 0.000 2.359 81 D HA -0.031 4.757 4.640 -0.021 -0.161 0.250 81 D C 0.041 176.334 176.300 -0.012 0.000 1.264 81 D CA 0.689 54.679 54.000 -0.017 0.000 0.911 81 D CB -0.592 40.204 40.800 -0.007 0.000 1.056 81 D HN 0.165 8.524 8.370 -0.018 0.000 0.499 82 L N 3.818 125.032 121.223 -0.016 0.000 2.479 82 L HA 0.250 4.603 4.340 0.021 0.000 0.248 82 L C -0.486 176.397 176.870 0.023 0.000 1.205 82 L CA -2.043 52.804 54.840 0.010 0.000 0.817 82 L CB 0.410 42.477 42.059 0.012 0.000 1.162 82 L HN 0.158 8.371 8.230 -0.028 0.000 0.486 83 P HA -0.095 4.338 4.420 0.022 0.000 0.271 83 P C -0.060 177.255 177.300 0.025 0.000 1.380 83 P CA 0.447 63.565 63.100 0.031 0.000 0.992 83 P CB -1.543 30.179 31.700 0.037 0.000 1.230 84 G N 3.902 112.710 108.800 0.014 0.000 2.179 84 G HA2 -0.316 3.647 3.960 0.005 0.000 0.220 84 G HA3 -0.316 3.649 3.960 0.008 0.000 0.220 84 G C -1.172 173.729 174.900 0.001 0.000 0.990 84 G CA -0.278 44.827 45.100 0.007 0.000 0.646 84 G HN 0.118 8.415 8.290 0.011 0.000 0.517 85 c N 0.501 119.101 118.600 -0.000 0.000 2.801 85 c HA 0.562 5.124 4.570 -0.013 0.000 0.296 85 c C -2.372 171.710 174.090 -0.014 0.000 1.054 85 c CA -3.343 52.978 56.329 -0.012 0.000 1.442 85 c CB -1.014 41.483 42.510 -0.022 0.000 1.860 85 c HN -0.292 7.777 8.230 0.005 0.164 0.459 86 P HA 0.225 4.748 4.420 -0.008 -0.109 0.274 86 P C 0.816 178.110 177.300 -0.009 0.000 1.246 86 P CA -0.914 62.181 63.100 -0.007 0.000 0.795 86 P CB 1.127 32.826 31.700 -0.002 0.000 1.006 87 R N -1.590 118.906 120.500 -0.008 0.000 2.185 87 R HA -0.441 3.892 4.340 -0.012 0.000 0.247 87 R C 2.399 178.702 176.300 0.005 0.000 1.159 87 R CA 4.024 60.121 56.100 -0.006 0.000 0.988 87 R CB -0.534 29.764 30.300 -0.003 0.000 0.871 87 R HN -0.161 8.491 8.270 -0.007 -0.387 0.458 88 Q N -1.603 118.201 119.800 0.006 0.000 2.061 88 Q HA -0.233 4.115 4.340 0.014 0.000 0.204 88 Q C 2.515 178.529 176.000 0.022 0.000 0.984 88 Q CA 3.152 58.963 55.803 0.013 0.000 0.846 88 Q CB -0.994 27.750 28.738 0.010 0.000 0.902 88 Q HN 0.094 8.328 8.270 0.003 0.038 0.421 89 V N -0.315 119.610 119.914 0.018 0.000 2.358 89 V HA -0.437 3.707 4.120 0.040 0.000 0.246 89 V C 2.242 178.369 176.094 0.056 0.000 1.047 89 V CA 3.745 66.063 62.300 0.030 0.000 1.035 89 V CB -0.378 31.448 31.823 0.005 0.000 0.658 89 V HN -0.449 7.746 8.190 0.008 0.000 0.452 90 Q N -1.133 118.687 119.800 0.034 0.000 2.226 90 Q HA -0.332 4.055 4.340 0.079 0.000 0.204 90 Q C 2.410 178.467 176.000 0.096 0.000 0.975 90 Q CA 3.203 59.041 55.803 0.059 0.000 0.866 90 Q CB -0.518 28.225 28.738 0.007 0.000 0.915 90 Q HN -0.460 7.817 8.270 0.012 0.000 0.440 91 R N -1.162 119.375 120.500 0.062 0.000 2.119 91 R HA -0.177 4.191 4.340 0.047 0.000 0.222 91 R C 1.576 177.910 176.300 0.057 0.000 1.088 91 R CA 2.376 58.505 56.100 0.050 0.000 0.984 91 R CB -0.141 30.176 30.300 0.028 0.000 0.884 91 R HN -0.293 7.865 8.270 0.044 0.139 0.447 92 A N -1.098 121.766 122.820 0.072 0.000 1.873 92 A HA -0.192 4.151 4.320 0.037 0.000 0.215 92 A C 1.099 178.738 177.584 0.093 0.000 1.186 92 A CA 2.274 54.352 52.037 0.068 0.000 0.616 92 A CB -0.279 18.764 19.000 0.072 0.000 0.823 92 A HN -0.441 7.657 8.150 0.073 0.096 0.442 93 F N -2.025 117.928 119.950 0.004 0.000 2.367 93 F HA -0.257 4.282 4.527 0.020 0.000 0.298 93 F C 0.569 176.382 175.800 0.022 0.000 1.094 93 F CA 1.088 59.097 58.000 0.015 0.000 1.409 93 F CB 0.580 39.587 39.000 0.011 0.000 1.064 93 F HN -0.545 7.915 8.300 0.267 0.000 0.528 94 A N -0.777 122.119 122.820 0.127 0.000 1.896 94 A HA -0.243 4.171 4.320 0.156 0.000 0.220 94 A C -1.087 176.435 177.584 -0.103 0.000 1.206 94 A CA 2.083 54.151 52.037 0.052 0.000 0.647 94 A CB -2.510 16.523 19.000 0.055 0.000 0.828 94 A HN -0.390 7.758 8.150 0.189 0.115 0.455 95 P HA -0.055 4.312 4.420 -0.088 0.000 0.293 95 P C -1.160 176.013 177.300 -0.211 0.000 1.298 95 P CA -0.770 62.257 63.100 -0.121 0.000 0.757 95 P CB 0.546 32.201 31.700 -0.075 0.000 1.262 96 K N -8.303 112.008 120.400 -0.148 0.000 3.274 96 K HA -0.393 3.869 4.320 -0.097 0.000 0.300 96 K C -0.126 176.368 176.600 -0.176 0.000 1.230 96 K CA 1.113 57.307 56.287 -0.156 0.000 0.884 96 K CB -2.563 29.817 32.500 -0.199 0.000 1.242 96 K HN 0.180 8.372 8.250 -0.097 0.000 0.467 97 L N -3.000 118.131 121.223 -0.152 0.000 1.960 97 L HA -0.221 4.037 4.340 -0.137 0.000 0.209 97 L C 1.561 178.393 176.870 -0.062 0.000 1.090 97 L CA 3.022 57.796 54.840 -0.110 0.000 0.759 97 L CB 0.490 42.508 42.059 -0.068 0.000 0.892 97 L HN -0.227 7.869 8.230 -0.133 0.055 0.436 98 V N -8.363 111.524 119.914 -0.045 0.000 3.330 98 V HA -0.183 3.915 4.120 -0.036 0.000 0.273 98 V C -0.110 175.963 176.094 -0.035 0.000 1.179 98 V CA 1.161 63.438 62.300 -0.038 0.000 1.174 98 V CB -1.961 29.840 31.823 -0.037 0.000 0.794 98 V HN -0.060 8.105 8.190 -0.043 0.000 0.527 99 T N -3.497 111.036 114.554 -0.034 0.000 2.824 99 T HA 0.056 4.402 4.350 -0.007 0.000 0.277 99 T C 0.862 175.549 174.700 -0.021 0.000 0.975 99 T CA -0.988 61.101 62.100 -0.019 0.000 0.966 99 T CB 1.723 70.580 68.868 -0.019 0.000 1.054 99 T HN -0.478 7.630 8.240 -0.048 0.103 0.533 100 E N -0.800 119.394 120.200 -0.010 0.000 2.510 100 E HA -0.240 4.313 4.350 -0.009 -0.208 0.202 100 E C 0.170 176.766 176.600 -0.007 0.000 1.072 100 E CA 2.330 58.726 56.400 -0.007 0.000 0.883 100 E CB -1.310 28.391 29.700 0.001 0.000 0.818 100 E HN 0.516 8.875 8.360 -0.001 0.000 0.548 101 V N -3.885 116.018 119.914 -0.018 0.000 3.649 101 V HA -0.052 4.073 4.120 0.009 0.000 0.275 101 V C 0.113 176.202 176.094 -0.008 0.000 1.281 101 V CA 0.387 62.679 62.300 -0.013 0.000 1.143 101 V CB -0.165 31.633 31.823 -0.042 0.000 0.892 101 V HN -0.672 7.412 8.190 -0.029 0.088 0.441 102 E N -0.153 120.035 120.200 -0.020 0.000 3.688 102 E HA 0.233 4.598 4.350 0.025 0.000 0.217 102 E C -1.232 175.359 176.600 -0.014 0.000 1.289 102 E CA 1.138 57.534 56.400 -0.007 0.000 1.408 102 E CB 3.220 32.903 29.700 -0.028 0.000 2.370 102 E HN -0.351 7.942 8.360 -0.027 0.051 0.584 103 c N -1.872 116.716 118.600 -0.021 0.000 3.254 103 c HA 0.542 5.099 4.570 -0.021 0.000 0.264 103 c C 0.728 174.803 174.090 -0.025 0.000 2.396 103 c CA -1.605 54.711 56.329 -0.022 0.000 1.468 103 c CB -0.879 41.619 42.510 -0.021 0.000 2.871 103 c HN -0.188 8.027 8.230 -0.026 0.000 0.480 104 N N 2.130 120.813 118.700 -0.028 0.000 2.058 104 N HA -0.370 4.418 4.740 -0.041 -0.073 0.200 104 N C 0.434 175.920 175.510 -0.041 0.000 1.033 104 N CA 2.303 55.331 53.050 -0.036 0.000 0.880 104 N CB -0.446 38.021 38.487 -0.033 0.000 1.069 104 N HN -0.363 8.002 8.380 -0.025 0.000 0.461 105 L N -2.796 118.407 121.223 -0.034 0.000 3.970 105 L HA -0.407 3.916 4.340 -0.028 0.000 0.425 105 L C -1.336 175.506 176.870 -0.047 0.000 1.162 105 L CA -0.044 54.776 54.840 -0.033 0.000 0.968 105 L CB -1.319 40.724 42.059 -0.027 0.000 1.896 105 L HN -0.029 8.185 8.230 -0.028 0.000 1.006 106 A N -7.647 115.135 122.820 -0.062 0.000 2.435 106 A HA -0.356 3.896 4.320 -0.113 0.000 0.686 106 A C -0.701 176.817 177.584 -0.109 0.000 0.139 106 A CA 0.830 52.812 52.037 -0.092 0.000 0.032 106 A CB 0.233 19.189 19.000 -0.074 0.000 3.974 106 A HN -0.282 7.788 8.150 -0.058 0.046 0.548 107 T N -0.733 113.727 114.554 -0.156 0.000 2.797 107 T HA 0.312 4.585 4.350 -0.129 0.000 0.267 107 T C 1.099 175.669 174.700 -0.216 0.000 0.986 107 T CA -1.876 60.128 62.100 -0.160 0.000 0.999 107 T CB 2.388 71.168 68.868 -0.145 0.000 1.508 107 T HN -0.292 7.830 8.240 -0.197 0.000 0.595 108 I N 0.215 120.606 120.570 -0.298 0.000 2.394 108 I HA -0.274 3.625 4.170 -0.452 0.000 0.251 108 I C 0.756 176.611 176.117 -0.437 0.000 1.136 108 I CA 1.375 62.391 61.300 -0.473 0.000 1.425 108 I CB 0.426 38.016 38.000 -0.684 0.000 1.079 108 I HN 0.373 8.432 8.210 -0.252 0.000 0.425 109 H N -2.895 115.991 119.070 -0.306 0.000 2.563 109 H HA -0.066 4.388 4.556 -0.170 0.000 0.272 109 H C 1.021 176.173 175.328 -0.293 0.000 1.005 109 H CA 1.000 56.864 56.048 -0.308 0.000 1.171 109 H CB -0.263 29.152 29.762 -0.577 0.000 1.351 109 H HN -0.551 7.553 8.280 -0.262 0.019 0.602 110 G N -0.609 108.083 108.800 -0.181 0.000 2.283 110 G HA2 -0.361 3.527 3.960 -0.119 0.000 0.280 110 G HA3 -0.361 3.550 3.960 -0.082 0.000 0.280 110 G C -0.742 174.073 174.900 -0.141 0.000 1.029 110 G CA 0.679 45.703 45.100 -0.127 0.000 0.840 110 G HN -0.406 7.566 8.290 -0.208 0.193 0.505 111 G N -1.932 106.688 108.800 -0.300 0.000 2.660 111 G HA2 0.192 4.089 3.960 -0.105 0.000 0.290 111 G HA3 0.192 3.986 3.960 -0.277 0.000 0.290 111 G C -3.287 171.360 174.900 -0.422 0.000 1.432 111 G CA -1.020 43.902 45.100 -0.297 0.000 0.807 111 G HN -0.593 7.440 8.290 -0.387 0.026 0.485 112 P HA 0.109 4.478 4.420 -0.085 0.000 0.237 112 P C -1.849 175.528 177.300 0.128 0.000 1.788 112 P CA -0.638 62.450 63.100 -0.020 0.000 1.061 112 P CB -1.717 30.022 31.700 0.066 0.000 1.967 113 F N -1.747 118.172 119.950 -0.052 0.000 2.919 113 F HA 0.182 4.660 4.527 -0.081 0.000 0.330 113 F C -2.723 173.000 175.800 -0.127 0.000 1.136 113 F CA -0.944 56.998 58.000 -0.098 0.000 0.901 113 F CB 0.693 39.613 39.000 -0.134 0.000 1.321 113 F HN -0.388 7.608 8.300 -0.442 0.038 0.449 114 c N -2.142 116.517 118.600 0.098 0.000 3.285 114 c HA 0.415 4.917 4.570 -0.113 0.000 0.325 114 c C -0.914 173.196 174.090 0.033 0.000 1.304 114 c CA -1.441 54.898 56.329 0.017 0.000 1.319 114 c CB 2.156 44.693 42.510 0.045 0.000 1.640 114 c HN 0.188 8.511 8.230 0.156 0.000 0.477 115 L N 0.321 121.577 121.223 0.056 0.000 1.697 115 L HA -0.411 3.972 4.340 0.072 0.000 0.351 115 L C -0.411 176.460 176.870 0.003 0.000 1.100 115 L CA 0.396 55.263 54.840 0.045 0.000 1.229 115 L CB 0.148 42.227 42.059 0.034 0.000 0.585 115 L HN 0.623 8.940 8.230 0.146 0.000 0.258 116 S N -7.173 108.526 115.700 -0.002 0.000 3.350 116 S HA -0.331 4.127 4.470 -0.019 0.000 0.341 116 S C -0.820 173.746 174.600 -0.056 0.000 1.176 116 S CA 1.039 59.223 58.200 -0.026 0.000 0.972 116 S CB -0.726 62.453 63.200 -0.033 0.000 0.953 116 S HN -0.045 8.271 8.310 0.010 0.000 0.565 117 L N -0.944 120.252 121.223 -0.045 0.000 2.347 117 L HA -0.145 4.106 4.340 -0.148 0.000 0.172 117 L C 1.400 178.235 176.870 -0.058 0.000 1.009 117 L CA 0.217 55.014 54.840 -0.072 0.000 0.974 117 L CB -0.125 41.936 42.059 0.003 0.000 1.427 117 L HN -0.557 7.619 8.230 -0.011 0.047 0.507 118 L N -0.888 120.309 121.223 -0.042 0.000 2.270 118 L HA -0.268 4.040 4.340 -0.054 0.000 0.217 118 L C 0.055 176.911 176.870 -0.022 0.000 1.107 118 L CA 1.133 55.952 54.840 -0.035 0.000 0.772 118 L CB -0.179 41.871 42.059 -0.016 0.000 0.902 118 L HN -0.040 8.173 8.230 -0.027 0.000 0.439 119 G N -2.490 106.303 108.800 -0.011 0.000 3.030 119 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.233 119 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.233 119 G C -0.539 174.363 174.900 0.004 0.000 1.091 119 G CA -0.865 44.231 45.100 -0.006 0.000 1.113 119 G HN -0.388 7.842 8.290 -0.005 0.057 0.556 120 A N -2.220 120.608 122.820 0.013 0.000 2.360 120 A HA -0.298 4.036 4.320 0.023 0.000 0.289 120 A C 0.186 177.779 177.584 0.016 0.000 1.437 120 A CA 0.057 52.105 52.037 0.017 0.000 0.734 120 A CB -0.480 18.527 19.000 0.012 0.000 1.145 120 A HN 0.043 8.203 8.150 0.017 0.000 0.374 121 G N -0.422 108.391 108.800 0.022 0.000 3.609 121 G HA2 0.325 4.293 3.960 0.013 0.000 0.280 121 G HA3 0.325 4.298 3.960 0.021 0.000 0.280 121 G C -0.003 174.911 174.900 0.022 0.000 1.155 121 G CA 0.397 45.509 45.100 0.019 0.000 0.876 121 G HN 0.428 8.736 8.290 0.030 0.000 0.535 122 E N 0.000 120.213 120.200 0.022 0.000 2.725 122 E HA 0.000 4.364 4.350 0.023 0.000 0.291 122 E CA 0.000 56.413 56.400 0.021 0.000 0.976 122 E CB 0.000 29.714 29.700 0.023 0.000 0.812 122 E HN 0.000 8.281 8.360 0.022 0.092 0.440