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 2hky_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPKGMTSSQ WFKIQHMQPS PQAcNSAMKN INKHTKRcKD LNTFLHEPFS DATA SEQUENCE SVAATcQTPK IAcKNGDKNc HQSHGPVSLT McKLTSGKYP NcRYKEKRQN DATA SEQUENCE KSYVVAcKPP QKKDSQQFHL VPVHLDRVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 0 M C 0.000 176.290 176.300 -0.017 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 K N 2.584 122.976 120.400 -0.012 0.000 2.258 1 K HA 0.302 4.613 4.320 -0.014 0.000 0.264 1 K C -2.155 174.435 176.600 -0.016 0.000 1.007 1 K CA -0.756 55.524 56.287 -0.012 0.000 0.941 1 K CB -0.268 32.229 32.500 -0.004 0.000 0.966 1 K HN -0.241 8.004 8.250 -0.008 0.000 0.480 2 P HA -0.143 4.246 4.420 -0.050 0.000 0.275 2 P C -1.935 175.357 177.300 -0.014 0.000 1.271 2 P CA 0.230 63.311 63.100 -0.031 0.000 0.861 2 P CB 0.241 31.925 31.700 -0.027 0.000 1.071 3 K N -0.627 119.765 120.400 -0.013 0.000 2.580 3 K HA 0.082 4.407 4.320 0.009 0.000 0.258 3 K C -0.484 176.121 176.600 0.008 0.000 0.936 3 K CA -0.368 55.920 56.287 0.002 0.000 0.852 3 K CB 1.237 33.738 32.500 0.002 0.000 1.329 3 K HN -0.203 8.031 8.250 -0.025 0.000 0.430 4 G N 2.480 111.292 108.800 0.020 0.000 2.189 4 G HA2 -0.278 3.702 3.960 0.035 0.000 0.267 4 G HA3 -0.278 3.699 3.960 0.028 0.000 0.267 4 G C -0.389 174.529 174.900 0.030 0.000 0.975 4 G CA 1.251 46.368 45.100 0.029 0.000 0.644 4 G HN 0.559 8.863 8.290 0.022 0.000 0.537 5 M N -1.114 118.500 119.600 0.023 0.000 2.850 5 M HA 0.214 4.719 4.480 0.041 0.000 0.288 5 M C -0.853 175.477 176.300 0.049 0.000 1.450 5 M CA -1.575 53.746 55.300 0.036 0.000 0.555 5 M CB 0.724 33.332 32.600 0.014 0.000 1.507 5 M HN -0.462 7.735 8.290 0.016 0.103 0.415 6 T N 2.484 117.057 114.554 0.032 0.000 2.779 6 T HA -0.189 4.177 4.350 0.027 0.000 0.348 6 T C 1.251 175.975 174.700 0.041 0.000 1.090 6 T CA 2.018 64.132 62.100 0.022 0.000 1.111 6 T CB 0.667 69.534 68.868 -0.002 0.000 1.026 6 T HN -0.253 8.003 8.240 0.028 0.000 0.547 7 S N 4.034 119.754 115.700 0.033 0.000 2.369 7 S HA -0.484 4.096 4.470 0.184 0.000 0.225 7 S C 1.813 176.418 174.600 0.008 0.000 1.043 7 S CA 4.394 62.635 58.200 0.068 0.000 1.074 7 S CB -0.170 63.028 63.200 -0.002 0.000 0.962 7 S HN 0.748 9.066 8.310 0.014 0.000 0.433 8 S N -0.574 115.053 115.700 -0.123 0.000 2.399 8 S HA -0.277 4.182 4.470 -0.243 -0.135 0.231 8 S C 1.761 176.200 174.600 -0.268 0.000 1.022 8 S CA 3.399 61.455 58.200 -0.240 0.000 0.983 8 S CB -0.714 62.278 63.200 -0.347 0.000 0.803 8 S HN 0.307 8.538 8.310 -0.131 0.000 0.480 9 Q N 1.446 121.145 119.800 -0.169 0.000 2.016 9 Q HA -0.217 3.950 4.340 -0.287 0.000 0.200 9 Q C 1.779 177.742 176.000 -0.062 0.000 0.978 9 Q CA 3.156 58.869 55.803 -0.151 0.000 0.833 9 Q CB -0.366 28.348 28.738 -0.040 0.000 0.895 9 Q HN -0.068 8.005 8.270 -0.109 0.131 0.427 10 W N 0.020 121.243 121.300 -0.128 0.000 2.342 10 W HA -0.333 4.213 4.660 -0.191 0.000 0.297 10 W C 1.358 177.773 176.519 -0.174 0.000 1.213 10 W CA 2.269 59.523 57.345 -0.150 0.000 1.251 10 W CB 0.003 29.393 29.460 -0.117 0.000 1.136 10 W HN 0.501 8.794 8.180 0.188 0.000 0.526 11 F N -2.581 116.899 119.950 -0.784 0.000 2.710 11 F HA -0.208 3.430 4.527 -1.482 0.000 0.298 11 F C 0.910 176.301 175.800 -0.681 0.000 1.137 11 F CA 2.530 59.933 58.000 -0.995 0.000 1.444 11 F CB 0.052 38.602 39.000 -0.751 0.000 1.111 11 F HN -0.207 7.914 8.300 -0.144 0.093 0.580 12 K N -0.242 119.882 120.400 -0.460 0.000 2.262 12 K HA -0.207 3.855 4.320 -0.430 0.000 0.200 12 K C 1.493 177.945 176.600 -0.246 0.000 1.049 12 K CA 2.541 58.527 56.287 -0.502 0.000 0.979 12 K CB -0.227 31.649 32.500 -1.039 0.000 0.773 12 K HN -0.096 7.713 8.250 -0.399 0.201 0.474 13 I N -6.354 114.084 120.570 -0.220 0.000 3.059 13 I HA -0.115 4.079 4.170 0.039 0.000 0.270 13 I C -0.094 175.967 176.117 -0.094 0.000 1.238 13 I CA 2.043 63.319 61.300 -0.039 0.000 1.478 13 I CB -0.192 37.860 38.000 0.086 0.000 1.097 13 I HN -0.638 7.380 8.210 -0.279 0.025 0.455 14 Q N -3.121 116.359 119.800 -0.534 0.000 2.352 14 Q HA -0.159 3.934 4.340 -0.411 0.000 0.212 14 Q C -0.455 174.909 176.000 -1.060 0.000 0.888 14 Q CA 0.680 55.991 55.803 -0.820 0.000 0.934 14 Q CB 2.392 30.023 28.738 -1.845 0.000 1.093 14 Q HN -0.738 7.028 8.270 -0.709 0.078 0.523 15 H N -2.940 115.590 119.070 -0.900 0.000 3.234 15 H HA 0.421 3.932 4.556 -2.022 -0.168 0.253 15 H C -1.642 173.600 175.328 -0.144 0.000 1.171 15 H CA -0.947 54.530 56.048 -0.952 0.000 0.990 15 H CB 2.359 31.737 29.762 -0.640 0.000 2.344 15 H HN -0.314 7.508 8.280 -0.449 0.189 0.713 16 M N -0.864 118.892 119.600 0.260 0.000 2.157 16 M HA 0.366 5.034 4.480 0.312 0.000 0.354 16 M C -1.091 175.427 176.300 0.363 0.000 1.170 16 M CA -0.145 55.349 55.300 0.324 0.000 1.060 16 M CB 0.849 33.627 32.600 0.296 0.000 1.615 16 M HN -0.346 8.101 8.290 0.261 0.000 0.460 17 Q N 4.064 124.024 119.800 0.267 0.000 2.317 17 Q HA 0.295 4.709 4.340 0.125 0.000 0.220 17 Q C -0.843 175.208 176.000 0.086 0.000 0.873 17 Q CA -0.296 55.639 55.803 0.220 0.000 0.936 17 Q CB 0.302 29.257 28.738 0.362 0.000 1.105 17 Q HN 0.536 8.953 8.270 0.246 0.000 0.520 18 P HA -0.202 3.517 4.420 -1.168 0.000 0.218 18 P C -0.353 176.901 177.300 -0.077 0.000 1.147 18 P CA 1.464 64.290 63.100 -0.457 0.000 0.827 18 P CB 0.137 31.653 31.700 -0.307 0.000 0.778 19 S N -6.008 109.709 115.700 0.029 0.000 4.202 19 S HA 0.127 4.640 4.470 0.072 0.000 0.082 19 S C -2.163 172.457 174.600 0.033 0.000 0.858 19 S CA -0.101 58.129 58.200 0.050 0.000 0.836 19 S CB -0.813 62.409 63.200 0.037 0.000 0.964 19 S HN -0.715 7.571 8.310 0.043 0.049 0.737 20 P HA -0.006 4.429 4.420 0.026 0.000 0.235 20 P C -1.143 176.129 177.300 -0.046 0.000 1.177 20 P CA 0.619 63.704 63.100 -0.024 0.000 0.785 20 P CB 0.792 32.421 31.700 -0.118 0.000 0.885 21 Q N -3.587 116.182 119.800 -0.053 0.000 2.288 21 Q HA -0.234 4.089 4.340 -0.027 0.000 0.277 21 Q C -1.721 174.235 176.000 -0.074 0.000 1.212 21 Q CA 0.022 55.799 55.803 -0.044 0.000 0.676 21 Q CB -1.301 27.423 28.738 -0.023 0.000 1.083 21 Q HN 0.172 8.375 8.270 -0.048 0.038 0.390 22 A N -5.568 117.191 122.820 -0.101 0.000 2.435 22 A HA -0.407 4.017 4.320 -0.111 -0.171 0.686 22 A C 1.041 178.506 177.584 -0.198 0.000 0.138 22 A CA 0.215 52.183 52.037 -0.115 0.000 0.025 22 A CB -0.279 18.686 19.000 -0.058 0.000 3.974 22 A HN -0.121 7.972 8.150 -0.095 0.000 0.548 23 c N 3.161 121.609 118.600 -0.255 0.000 2.410 23 c HA -0.371 3.782 4.570 -0.696 0.000 0.281 23 c C 1.627 175.599 174.090 -0.196 0.000 1.318 23 c CA 3.286 59.386 56.329 -0.383 0.000 1.776 23 c CB -1.854 40.496 42.510 -0.267 0.000 1.942 23 c HN 0.814 8.924 8.230 -0.199 0.000 0.508 24 N N -0.178 118.505 118.700 -0.027 0.000 2.036 24 N HA -0.420 4.572 4.740 0.315 -0.063 0.195 24 N C 1.728 177.244 175.510 0.010 0.000 1.037 24 N CA 3.624 56.734 53.050 0.100 0.000 0.855 24 N CB -0.276 38.262 38.487 0.086 0.000 1.033 24 N HN 0.383 8.722 8.380 -0.029 0.023 0.423 25 S N -0.239 115.437 115.700 -0.040 0.000 2.406 25 S HA -0.177 4.290 4.470 -0.005 0.000 0.224 25 S C 1.368 175.929 174.600 -0.064 0.000 1.030 25 S CA 2.596 60.775 58.200 -0.035 0.000 0.958 25 S CB 0.032 63.216 63.200 -0.028 0.000 0.811 25 S HN -0.462 7.735 8.310 -0.054 0.080 0.489 26 A N 1.864 124.595 122.820 -0.148 0.000 1.940 26 A HA -0.273 4.015 4.320 -0.053 0.000 0.219 26 A C 1.679 179.230 177.584 -0.054 0.000 1.176 26 A CA 2.954 54.898 52.037 -0.154 0.000 0.631 26 A CB -0.368 18.312 19.000 -0.534 0.000 0.814 26 A HN 0.401 8.263 8.150 -0.191 0.173 0.446 27 M N -3.395 116.089 119.600 -0.194 0.000 2.349 27 M HA -0.143 4.269 4.480 -0.112 0.000 0.266 27 M C 1.213 177.445 176.300 -0.113 0.000 1.076 27 M CA 0.013 55.142 55.300 -0.284 0.000 1.126 27 M CB -0.376 31.569 32.600 -1.093 0.000 1.392 27 M HN 0.271 8.263 8.290 -0.279 0.130 0.440 28 K N -0.584 119.789 120.400 -0.044 0.000 2.147 28 K HA -0.330 4.036 4.320 0.076 0.000 0.205 28 K C 2.552 179.192 176.600 0.067 0.000 1.049 28 K CA 2.813 59.124 56.287 0.040 0.000 0.936 28 K CB -0.967 31.552 32.500 0.032 0.000 0.722 28 K HN -0.494 7.562 8.250 -0.071 0.152 0.446 29 N N -1.820 116.930 118.700 0.084 0.000 2.459 29 N HA -0.165 4.632 4.740 0.095 0.000 0.181 29 N C 1.920 177.576 175.510 0.243 0.000 1.046 29 N CA 2.614 55.754 53.050 0.150 0.000 0.904 29 N CB 0.133 38.735 38.487 0.192 0.000 0.964 29 N HN -0.516 7.884 8.380 0.060 0.016 0.444 30 I N -2.211 118.486 120.570 0.211 0.000 2.703 30 I HA -0.184 4.231 4.170 0.408 0.000 0.259 30 I C 1.115 177.344 176.117 0.188 0.000 1.151 30 I CA 0.647 62.106 61.300 0.264 0.000 1.470 30 I CB -0.913 37.198 38.000 0.186 0.000 1.112 30 I HN -0.304 7.810 8.210 0.136 0.178 0.437 31 N N -0.658 118.148 118.700 0.176 0.000 2.381 31 N HA -0.285 4.826 4.740 0.226 -0.236 0.182 31 N C 1.104 176.767 175.510 0.254 0.000 1.025 31 N CA 2.666 55.881 53.050 0.274 0.000 0.888 31 N CB 0.458 39.178 38.487 0.390 0.000 0.965 31 N HN 0.028 8.406 8.380 0.146 0.090 0.438 32 K N -1.974 118.495 120.400 0.116 0.000 2.211 32 K HA -0.119 4.244 4.320 0.071 0.000 0.201 32 K C 1.382 177.897 176.600 -0.143 0.000 1.052 32 K CA 2.078 58.355 56.287 -0.017 0.000 0.973 32 K CB -0.255 32.170 32.500 -0.125 0.000 0.766 32 K HN -0.774 7.399 8.250 0.105 0.140 0.466 33 H N -1.711 117.351 119.070 -0.013 0.000 2.551 33 H HA 0.142 4.619 4.556 -0.131 0.000 0.266 33 H C 1.210 176.450 175.328 -0.146 0.000 0.964 33 H CA 2.478 58.446 56.048 -0.134 0.000 1.180 33 H CB 0.736 30.333 29.762 -0.276 0.000 1.408 33 H HN -0.558 7.672 8.280 0.066 0.089 0.563 34 T N -6.577 107.990 114.554 0.021 0.000 3.003 34 T HA 0.060 4.377 4.350 -0.054 0.000 0.261 34 T C -0.159 174.465 174.700 -0.127 0.000 1.003 34 T CA 0.058 62.135 62.100 -0.037 0.000 0.917 34 T CB 1.512 70.385 68.868 0.009 0.000 1.084 34 T HN -0.217 7.907 8.240 0.058 0.150 0.522 35 K N -3.410 116.918 120.400 -0.120 0.000 3.020 35 K HA -0.422 3.949 4.320 -0.023 -0.064 0.266 35 K C -1.124 174.833 176.600 -1.073 0.000 1.067 35 K CA 0.851 56.959 56.287 -0.299 0.000 0.780 35 K CB -2.572 29.819 32.500 -0.182 0.000 1.220 35 K HN -0.050 8.014 8.250 -0.020 0.173 0.483 36 R N -3.849 116.135 120.500 -0.860 0.000 2.728 36 R HA 0.119 3.440 4.340 -1.698 0.000 0.259 36 R C -2.530 173.740 176.300 -0.049 0.000 1.057 36 R CA -0.470 55.141 56.100 -0.816 0.000 0.908 36 R CB 2.889 32.945 30.300 -0.407 0.000 1.259 36 R HN -0.682 7.370 8.270 -0.315 0.029 0.472 37 c N 5.352 124.085 118.600 0.222 0.000 2.192 37 c HA 0.302 5.069 4.570 0.329 0.000 0.337 37 c C 0.760 174.990 174.090 0.234 0.000 1.103 37 c CA -0.223 56.305 56.329 0.331 0.000 1.581 37 c CB -1.954 40.822 42.510 0.444 0.000 2.070 37 c HN 0.560 8.937 8.230 0.246 0.000 0.485 38 K N 5.585 126.091 120.400 0.177 0.000 2.455 38 K HA -0.403 3.975 4.320 0.097 0.000 0.200 38 K C -0.319 176.384 176.600 0.171 0.000 1.045 38 K CA 2.154 58.523 56.287 0.138 0.000 0.932 38 K CB 0.004 32.570 32.500 0.111 0.000 0.754 38 K HN 0.659 9.003 8.250 0.157 0.000 0.486 39 D N -8.656 111.900 120.400 0.261 0.000 2.154 39 D HA -0.379 4.358 4.640 0.162 0.000 0.165 39 D C -2.297 174.157 176.300 0.258 0.000 1.405 39 D CA 2.360 56.484 54.000 0.206 0.000 1.308 39 D CB -0.763 40.103 40.800 0.111 0.000 1.265 39 D HN -0.253 8.228 8.370 0.359 0.105 0.498 40 L N -1.916 119.457 121.223 0.249 0.000 2.482 40 L HA 0.163 4.666 4.340 0.272 0.000 0.263 40 L C -2.056 174.902 176.870 0.147 0.000 0.957 40 L CA -0.921 54.046 54.840 0.211 0.000 0.836 40 L CB 3.111 45.250 42.059 0.134 0.000 1.324 40 L HN -0.376 7.852 8.230 0.211 0.129 0.406 41 N N 2.799 121.576 118.700 0.128 0.000 2.455 41 N HA 0.248 4.937 4.740 -0.084 0.000 0.285 41 N C -1.750 173.722 175.510 -0.063 0.000 1.080 41 N CA -0.506 52.530 53.050 -0.024 0.000 0.932 41 N CB 4.580 43.059 38.487 -0.014 0.000 1.610 41 N HN 0.284 8.778 8.380 0.190 0.000 0.493 42 T N -0.158 114.147 114.554 -0.414 0.000 2.929 42 T HA 0.456 4.802 4.350 -0.005 0.000 0.284 42 T C -1.224 172.636 174.700 -1.401 0.000 1.014 42 T CA -1.368 60.480 62.100 -0.419 0.000 1.051 42 T CB 1.327 70.158 68.868 -0.062 0.000 1.028 42 T HN -0.130 7.891 8.240 -0.366 0.000 0.485 43 F N -0.866 118.759 119.950 -0.542 0.000 2.613 43 F HA 0.378 4.598 4.527 -0.592 -0.048 0.314 43 F C -1.563 174.200 175.800 -0.062 0.000 1.075 43 F CA -1.161 56.608 58.000 -0.385 0.000 0.945 43 F CB 4.872 43.736 39.000 -0.226 0.000 1.310 43 F HN 0.767 9.019 8.300 0.095 0.106 0.467 44 L N -2.489 118.850 121.223 0.192 0.000 2.333 44 L HA 0.362 4.858 4.340 0.260 0.000 0.269 44 L C -1.827 175.203 176.870 0.267 0.000 1.010 44 L CA -0.945 54.020 54.840 0.208 0.000 0.818 44 L CB 3.251 45.315 42.059 0.008 0.000 1.306 44 L HN 0.567 8.912 8.230 0.192 0.000 0.430 45 H N 1.639 120.827 119.070 0.195 0.000 2.369 45 H HA 0.128 4.760 4.556 0.126 0.000 0.228 45 H C -1.897 173.505 175.328 0.122 0.000 1.548 45 H CA -0.614 55.516 56.048 0.136 0.000 1.275 45 H CB 0.080 29.901 29.762 0.098 0.000 1.549 45 H HN 0.221 8.734 8.280 0.390 0.000 0.542 46 E N 2.515 122.735 120.200 0.033 0.000 2.321 46 E HA 0.222 4.567 4.350 -0.009 0.000 0.281 46 E C -2.972 173.574 176.600 -0.090 0.000 0.910 46 E CA -3.571 52.843 56.400 0.023 0.000 0.770 46 E CB 2.518 32.315 29.700 0.162 0.000 1.225 46 E HN -0.745 7.643 8.360 0.048 0.000 0.417 47 P HA 0.037 3.942 4.420 -0.859 0.000 0.261 47 P C -0.106 177.029 177.300 -0.275 0.000 1.183 47 P CA -0.312 62.517 63.100 -0.453 0.000 0.761 47 P CB 0.440 31.970 31.700 -0.283 0.000 0.785 48 F N 3.072 123.028 119.950 0.010 0.000 2.323 48 F HA -0.430 4.070 4.527 -0.045 0.000 0.301 48 F C 1.678 177.522 175.800 0.074 0.000 1.060 48 F CA 2.750 60.738 58.000 -0.021 0.000 1.398 48 F CB -0.972 37.969 39.000 -0.098 0.000 1.075 48 F HN 0.436 7.297 8.300 -2.398 0.000 0.540 49 S N -0.757 115.056 115.700 0.189 0.000 2.414 49 S HA -0.181 4.608 4.470 0.530 0.000 0.227 49 S C 1.812 176.507 174.600 0.159 0.000 1.022 49 S CA 3.642 62.007 58.200 0.275 0.000 0.958 49 S CB -0.722 62.571 63.200 0.154 0.000 0.797 49 S HN -0.086 8.151 8.310 -0.009 0.067 0.493 50 S N 1.889 117.639 115.700 0.084 0.000 2.404 50 S HA -0.020 4.493 4.470 0.072 0.000 0.223 50 S C 1.598 176.265 174.600 0.111 0.000 1.040 50 S CA 2.791 61.036 58.200 0.075 0.000 0.957 50 S CB -0.021 63.204 63.200 0.041 0.000 0.826 50 S HN 0.231 8.410 8.310 0.034 0.152 0.491 51 V N 2.559 122.554 119.914 0.135 0.000 2.490 51 V HA -0.382 3.868 4.120 0.215 0.000 0.250 51 V C 1.669 177.840 176.094 0.130 0.000 1.061 51 V CA 4.044 66.449 62.300 0.175 0.000 1.064 51 V CB -0.596 31.345 31.823 0.196 0.000 0.670 51 V HN 0.737 8.869 8.190 0.114 0.126 0.461 52 A N 0.013 122.912 122.820 0.132 0.000 1.865 52 A HA -0.244 4.095 4.320 0.032 0.000 0.217 52 A C 0.984 178.635 177.584 0.111 0.000 1.191 52 A CA 2.500 54.608 52.037 0.117 0.000 0.623 52 A CB -0.592 18.576 19.000 0.279 0.000 0.826 52 A HN -0.177 7.934 8.150 0.164 0.137 0.444 53 A N -2.146 120.748 122.820 0.122 0.000 1.930 53 A HA -0.283 4.088 4.320 0.084 0.000 0.217 53 A C 1.890 179.509 177.584 0.058 0.000 1.175 53 A CA 2.224 54.310 52.037 0.081 0.000 0.627 53 A CB 0.312 19.351 19.000 0.065 0.000 0.815 53 A HN -0.558 7.609 8.150 0.140 0.067 0.443 54 T N 1.365 115.967 114.554 0.079 0.000 2.759 54 T HA -0.398 3.984 4.350 0.053 0.000 0.269 54 T C 0.815 175.575 174.700 0.100 0.000 1.042 54 T CA 5.152 67.305 62.100 0.089 0.000 1.140 54 T CB -0.062 68.896 68.868 0.149 0.000 0.864 54 T HN 0.306 8.401 8.240 0.098 0.204 0.455 55 c N 0.593 119.229 118.600 0.060 0.000 2.460 55 c HA 0.016 4.655 4.570 0.116 0.000 0.322 55 c C 0.506 174.416 174.090 -0.300 0.000 1.333 55 c CA 0.670 56.962 56.329 -0.061 0.000 1.631 55 c CB -2.870 39.551 42.510 -0.148 0.000 1.672 55 c HN 0.240 8.295 8.230 0.060 0.212 0.596 56 Q N -0.197 119.604 119.800 0.001 0.000 2.378 56 Q HA 0.136 4.445 4.340 -0.051 0.000 0.216 56 Q C 0.001 176.142 176.000 0.235 0.000 0.892 56 Q CA -0.033 55.807 55.803 0.063 0.000 0.931 56 Q CB 0.876 29.644 28.738 0.049 0.000 1.086 56 Q HN -0.095 7.973 8.270 0.047 0.230 0.528 57 T N 2.417 117.081 114.554 0.183 0.000 2.795 57 T HA 0.006 4.277 4.350 -0.130 0.000 0.314 57 T C -1.744 172.980 174.700 0.039 0.000 1.069 57 T CA -1.276 60.813 62.100 -0.018 0.000 1.071 57 T CB 0.768 69.501 68.868 -0.226 0.000 0.988 57 T HN -0.722 7.609 8.240 0.152 0.000 0.543 58 P HA -0.168 4.196 4.420 -0.092 0.000 0.263 58 P C -1.003 176.105 177.300 -0.319 0.000 1.162 58 P CA 0.557 63.594 63.100 -0.104 0.000 0.758 58 P CB 0.081 31.778 31.700 -0.005 0.000 0.773 59 K N 0.202 120.329 120.400 -0.456 0.000 2.720 59 K HA 0.346 4.384 4.320 -0.649 -0.107 0.281 59 K C -1.494 174.978 176.600 -0.214 0.000 1.019 59 K CA -2.039 53.925 56.287 -0.538 0.000 1.088 59 K CB 2.319 34.482 32.500 -0.562 0.000 1.449 59 K HN -0.029 8.030 8.250 -0.319 0.000 0.542 60 I N -9.250 111.232 120.570 -0.146 0.000 2.841 60 I HA 0.214 4.343 4.170 -0.068 0.000 0.298 60 I C -1.572 174.512 176.117 -0.055 0.000 1.304 60 I CA -2.053 59.202 61.300 -0.076 0.000 1.019 60 I CB 3.741 41.710 38.000 -0.051 0.000 1.282 60 I HN -0.337 7.781 8.210 -0.153 0.000 0.432 61 A N 3.305 126.100 122.820 -0.041 0.000 2.701 61 A HA -0.086 4.306 4.320 -0.035 -0.093 0.290 61 A C 0.246 177.810 177.584 -0.033 0.000 1.534 61 A CA 0.967 52.983 52.037 -0.034 0.000 1.137 61 A CB -1.632 17.352 19.000 -0.026 0.000 1.032 61 A HN 0.337 8.464 8.150 -0.038 0.000 0.580 62 c N 3.455 122.032 118.600 -0.038 0.000 2.647 62 c HA -0.340 4.209 4.570 -0.036 0.000 0.287 62 c C 1.480 175.545 174.090 -0.042 0.000 1.191 62 c CA 2.714 59.017 56.329 -0.042 0.000 1.792 62 c CB -0.535 41.941 42.510 -0.056 0.000 1.976 62 c HN 0.274 8.564 8.230 -0.040 -0.084 0.424 63 K N -1.321 119.051 120.400 -0.047 0.000 1.965 63 K HA -0.155 4.140 4.320 -0.043 0.000 0.214 63 K C -0.202 176.380 176.600 -0.029 0.000 1.042 63 K CA 2.272 58.534 56.287 -0.041 0.000 0.950 63 K CB 0.140 32.614 32.500 -0.043 0.000 0.733 63 K HN 0.119 8.338 8.250 -0.051 0.000 0.441 64 N N -3.069 115.615 118.700 -0.027 0.000 2.330 64 N HA 0.089 4.818 4.740 -0.020 0.000 0.249 64 N C -0.987 174.510 175.510 -0.021 0.000 1.413 64 N CA 0.711 53.748 53.050 -0.021 0.000 0.817 64 N CB 1.365 39.842 38.487 -0.018 0.000 1.362 64 N HN -0.143 8.219 8.380 -0.030 0.000 0.499 65 G N -3.470 105.316 108.800 -0.024 0.000 3.268 65 G HA2 -0.223 3.724 3.960 -0.023 0.000 0.220 65 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.220 65 G C -0.991 173.893 174.900 -0.025 0.000 0.942 65 G CA 0.664 45.750 45.100 -0.023 0.000 0.918 65 G HN -0.266 8.008 8.290 -0.028 0.000 0.658 66 D N 0.309 120.691 120.400 -0.030 0.000 2.144 66 D HA -0.177 4.445 4.640 -0.029 0.000 0.200 66 D C -0.245 176.038 176.300 -0.028 0.000 0.978 66 D CA 0.817 54.798 54.000 -0.032 0.000 0.833 66 D CB 0.076 40.851 40.800 -0.042 0.000 0.961 66 D HN -0.114 8.237 8.370 -0.032 0.000 0.470 67 K N -6.430 113.950 120.400 -0.033 0.000 3.148 67 K HA -0.369 4.001 4.320 -0.056 -0.084 0.267 67 K C -1.453 175.137 176.600 -0.016 0.000 0.996 67 K CA 0.746 57.010 56.287 -0.039 0.000 0.737 67 K CB -3.214 29.266 32.500 -0.034 0.000 1.308 67 K HN -0.132 8.180 8.250 -0.036 -0.083 0.470 68 N N -3.453 115.243 118.700 -0.006 0.000 2.170 68 N HA 0.156 4.947 4.740 0.086 0.000 0.222 68 N C -1.099 174.474 175.510 0.106 0.000 1.218 68 N CA -0.436 52.639 53.050 0.042 0.000 0.889 68 N CB 1.751 40.229 38.487 -0.016 0.000 1.083 68 N HN -0.139 8.226 8.380 -0.024 0.000 0.520 69 c N -2.049 116.588 118.600 0.062 0.000 2.335 69 c HA 0.157 4.895 4.570 0.115 -0.099 0.363 69 c C -1.860 172.300 174.090 0.117 0.000 1.198 69 c CA -1.586 54.800 56.329 0.095 0.000 2.279 69 c CB 1.487 44.009 42.510 0.020 0.000 2.334 69 c HN -0.667 7.558 8.230 -0.008 0.000 0.559 70 H N -1.066 118.019 119.070 0.026 0.000 3.149 70 H HA 0.288 4.870 4.556 0.042 0.000 0.334 70 H C -1.745 173.644 175.328 0.102 0.000 1.000 70 H CA -0.257 55.821 56.048 0.051 0.000 1.415 70 H CB 3.129 32.914 29.762 0.039 0.000 1.819 70 H HN 0.104 8.514 8.280 0.216 0.000 0.486 71 Q N 6.046 125.937 119.800 0.152 0.000 2.256 71 Q HA 0.755 5.401 4.340 0.192 -0.191 0.254 71 Q C -0.512 175.563 176.000 0.125 0.000 0.916 71 Q CA -2.106 53.782 55.803 0.142 0.000 0.932 71 Q CB 1.658 30.446 28.738 0.083 0.000 1.207 71 Q HN 0.268 8.582 8.270 0.073 0.000 0.426 72 S N 6.701 122.403 115.700 0.004 0.000 2.558 72 S HA -0.214 4.273 4.470 0.029 0.000 0.293 72 S C 0.525 175.169 174.600 0.072 0.000 1.292 72 S CA 1.391 59.556 58.200 -0.058 0.000 1.063 72 S CB 0.459 63.415 63.200 -0.406 0.000 0.831 72 S HN 0.361 8.630 8.310 -0.068 0.000 0.499 73 H N 2.826 121.871 119.070 -0.043 0.000 2.689 73 H HA 0.005 4.548 4.556 -0.023 0.000 0.290 73 H C -0.283 175.020 175.328 -0.043 0.000 1.089 73 H CA 0.071 56.102 56.048 -0.028 0.000 1.194 73 H CB -0.624 29.136 29.762 -0.004 0.000 1.289 73 H HN 0.409 8.793 8.280 0.174 0.000 0.616 74 G N -2.355 106.444 108.800 -0.002 0.000 2.320 74 G HA2 0.006 3.936 3.960 -0.051 0.000 0.296 74 G HA3 0.006 3.956 3.960 -0.017 0.000 0.296 74 G C -3.486 171.363 174.900 -0.084 0.000 1.306 74 G CA -0.847 44.229 45.100 -0.040 0.000 0.836 74 G HN -0.709 7.407 8.290 -0.027 0.158 0.517 75 P HA 0.039 4.497 4.420 -0.086 -0.089 0.282 75 P C -1.891 175.374 177.300 -0.059 0.000 1.274 75 P CA -0.403 62.659 63.100 -0.064 0.000 0.770 75 P CB 0.262 31.947 31.700 -0.025 0.000 0.867 76 V N 3.671 123.529 119.914 -0.092 0.000 2.547 76 V HA 0.268 4.399 4.120 0.017 0.000 0.299 76 V C -0.674 175.477 176.094 0.096 0.000 1.040 76 V CA -2.427 59.870 62.300 -0.005 0.000 0.913 76 V CB 3.008 34.800 31.823 -0.051 0.000 0.992 76 V HN 0.165 8.137 8.190 -0.152 0.127 0.449 77 S N 7.312 123.085 115.700 0.121 0.000 2.898 77 S HA -0.143 4.480 4.470 0.079 -0.105 0.324 77 S C -0.169 174.550 174.600 0.198 0.000 1.171 77 S CA 0.153 58.423 58.200 0.118 0.000 1.288 77 S CB -1.704 61.541 63.200 0.076 0.000 1.490 77 S HN 0.267 8.647 8.310 0.115 0.000 0.570 78 L N 2.767 124.114 121.223 0.206 0.000 2.472 78 L HA 0.464 5.079 4.340 0.308 -0.090 0.256 78 L C -0.553 176.421 176.870 0.173 0.000 1.111 78 L CA -1.251 53.743 54.840 0.256 0.000 0.800 78 L CB 1.555 43.806 42.059 0.320 0.000 1.286 78 L HN 0.104 8.423 8.230 0.167 0.012 0.479 79 T N 1.751 116.411 114.554 0.176 0.000 3.066 79 T HA 0.388 4.992 4.350 0.089 -0.201 0.318 79 T C -1.417 173.366 174.700 0.138 0.000 0.979 79 T CA 0.313 62.487 62.100 0.124 0.000 1.025 79 T CB 1.341 70.269 68.868 0.099 0.000 1.002 79 T HN 0.794 9.053 8.240 0.205 0.104 0.453 80 M N 6.980 126.646 119.600 0.111 0.000 2.135 80 M HA 0.275 4.826 4.480 0.119 0.000 0.345 80 M C -0.555 175.814 176.300 0.115 0.000 1.340 80 M CA -0.676 54.691 55.300 0.113 0.000 1.162 80 M CB -0.044 32.614 32.600 0.096 0.000 1.570 80 M HN 0.531 8.877 8.290 0.093 0.000 0.454 81 c N 5.105 123.801 118.600 0.159 0.000 2.405 81 c HA 0.840 5.680 4.570 0.109 -0.205 0.365 81 c C -0.068 174.147 174.090 0.209 0.000 1.233 81 c CA -1.632 54.790 56.329 0.155 0.000 2.230 81 c CB 0.578 43.164 42.510 0.127 0.000 2.443 81 c HN 0.389 8.749 8.230 0.218 0.000 0.556 82 K N -0.125 120.412 120.400 0.228 0.000 2.435 82 K HA 0.282 4.750 4.320 0.247 0.000 0.251 82 K C -2.043 174.676 176.600 0.197 0.000 0.954 82 K CA -1.658 54.758 56.287 0.215 0.000 0.820 82 K CB 3.989 36.551 32.500 0.104 0.000 1.292 82 K HN -0.033 8.335 8.250 0.196 0.000 0.436 83 L N 3.605 124.854 121.223 0.043 0.000 2.407 83 L HA 0.124 3.609 4.340 -1.426 0.000 0.282 83 L C -0.144 176.539 176.870 -0.312 0.000 1.110 83 L CA -0.188 54.335 54.840 -0.529 0.000 0.863 83 L CB -0.432 41.402 42.059 -0.376 0.000 1.207 83 L HN 0.089 8.394 8.230 0.124 0.000 0.454 84 T N 4.299 118.656 114.554 -0.327 0.000 2.737 84 T HA -0.137 4.152 4.350 -0.101 0.000 0.265 84 T C 0.189 174.796 174.700 -0.155 0.000 1.038 84 T CA 1.861 63.864 62.100 -0.163 0.000 1.144 84 T CB 0.773 69.572 68.868 -0.116 0.000 0.866 84 T HN 0.410 8.372 8.240 -0.463 0.000 0.434 85 S N -4.240 111.337 115.700 -0.204 0.000 2.732 85 S HA -0.028 4.366 4.470 -0.126 0.000 0.276 85 S C -1.547 172.982 174.600 -0.117 0.000 0.917 85 S CA -0.066 58.055 58.200 -0.132 0.000 0.985 85 S CB 0.777 63.930 63.200 -0.078 0.000 1.244 85 S HN -0.671 7.462 8.310 -0.296 0.000 0.458 86 G N -0.631 108.123 108.800 -0.076 0.000 3.514 86 G HA2 -0.171 3.762 3.960 -0.045 0.000 0.197 86 G HA3 -0.171 3.962 3.960 -0.063 -0.211 0.197 86 G C -1.879 173.002 174.900 -0.032 0.000 1.098 86 G CA 0.456 45.523 45.100 -0.054 0.000 0.884 86 G HN 0.386 8.640 8.290 -0.061 0.000 0.433 87 K N -4.126 116.263 120.400 -0.017 0.000 8.941 87 K HA -0.190 4.156 4.320 0.044 0.000 1.007 87 K C -1.846 174.811 176.600 0.096 0.000 1.018 87 K CA -0.272 56.034 56.287 0.032 0.000 0.900 87 K CB -0.105 32.405 32.500 0.017 0.000 1.665 87 K HN -0.592 7.635 8.250 -0.039 0.000 0.780 88 Y N -0.995 119.321 120.300 0.028 0.000 2.343 88 Y HA 0.274 4.870 4.550 0.078 0.000 0.294 88 Y C -1.852 174.081 175.900 0.055 0.000 1.122 88 Y CA 2.182 60.314 58.100 0.053 0.000 1.173 88 Y CB -0.639 37.848 38.460 0.044 0.000 1.077 88 Y HN 0.187 8.569 8.280 0.169 0.000 0.542 89 P HA 0.294 4.142 4.420 -0.953 0.000 0.255 89 P C -0.760 176.378 177.300 -0.269 0.000 1.248 89 P CA 0.287 62.977 63.100 -0.682 0.000 0.807 89 P CB 0.129 31.515 31.700 -0.524 0.000 1.150 90 N N -1.730 116.880 118.700 -0.149 0.000 2.390 90 N HA 0.106 4.807 4.740 -0.065 0.000 0.259 90 N C -1.716 173.774 175.510 -0.034 0.000 1.395 90 N CA -0.758 52.249 53.050 -0.072 0.000 0.852 90 N CB 0.268 38.717 38.487 -0.063 0.000 1.371 90 N HN 0.078 8.313 8.380 -0.132 0.066 0.491 91 c N -0.288 118.315 118.600 0.004 0.000 2.499 91 c HA 0.195 4.840 4.570 -0.103 -0.137 0.386 91 c C -0.390 173.694 174.090 -0.010 0.000 1.293 91 c CA -2.015 54.294 56.329 -0.033 0.000 1.884 91 c CB -1.600 40.936 42.510 0.042 0.000 2.509 91 c HN -0.375 7.865 8.230 0.018 0.000 0.566 92 R N 3.319 123.730 120.500 -0.148 0.000 2.514 92 R HA 0.423 4.856 4.340 0.154 0.000 0.301 92 R C -1.748 174.428 176.300 -0.206 0.000 0.962 92 R CA -1.419 54.662 56.100 -0.032 0.000 0.882 92 R CB 1.947 32.232 30.300 -0.025 0.000 1.143 92 R HN 0.037 8.184 8.270 -0.204 0.000 0.452 93 Y N -0.387 119.911 120.300 -0.003 0.000 2.567 93 Y HA 0.510 5.283 4.550 0.009 -0.217 0.333 93 Y C 0.173 176.060 175.900 -0.021 0.000 1.106 93 Y CA -1.206 56.892 58.100 -0.003 0.000 1.157 93 Y CB 3.007 41.467 38.460 -0.000 0.000 1.277 93 Y HN 0.119 8.662 8.280 0.437 0.000 0.490 94 K N 0.457 120.937 120.400 0.134 0.000 2.270 94 K HA 0.396 4.741 4.320 0.041 0.000 0.255 94 K C -1.550 175.081 176.600 0.052 0.000 0.936 94 K CA -2.438 53.885 56.287 0.059 0.000 0.809 94 K CB 3.352 35.870 32.500 0.029 0.000 1.131 94 K HN -0.012 8.334 8.250 0.160 0.000 0.427 95 E N 4.078 124.283 120.200 0.008 0.000 2.167 95 E HA 0.091 4.433 4.350 -0.013 0.000 0.284 95 E C -1.032 175.570 176.600 0.003 0.000 1.016 95 E CA -0.737 55.653 56.400 -0.017 0.000 0.817 95 E CB 0.718 30.378 29.700 -0.067 0.000 1.080 95 E HN 0.285 8.645 8.360 -0.001 0.000 0.397 96 K N 6.249 126.663 120.400 0.022 0.000 2.334 96 K HA 0.122 4.451 4.320 0.015 0.000 0.265 96 K C -1.414 175.202 176.600 0.028 0.000 1.039 96 K CA -1.651 54.652 56.287 0.026 0.000 0.920 96 K CB 1.557 34.081 32.500 0.041 0.000 1.160 96 K HN -0.215 8.056 8.250 0.036 0.000 0.451 97 R N 7.724 128.230 120.500 0.010 0.000 2.291 97 R HA -0.125 4.359 4.340 0.019 -0.133 0.333 97 R C -0.635 175.679 176.300 0.023 0.000 1.082 97 R CA 0.731 56.835 56.100 0.007 0.000 0.948 97 R CB -0.036 30.246 30.300 -0.030 0.000 1.009 97 R HN 0.523 8.793 8.270 -0.000 0.000 0.460 98 Q N 5.767 125.596 119.800 0.049 0.000 2.378 98 Q HA 0.259 4.622 4.340 0.037 0.000 0.276 98 Q C -2.310 173.728 176.000 0.064 0.000 1.083 98 Q CA -2.363 53.472 55.803 0.054 0.000 0.856 98 Q CB 4.578 33.357 28.738 0.068 0.000 1.383 98 Q HN 0.307 8.517 8.270 0.067 0.101 0.458 99 N N -1.401 117.330 118.700 0.051 0.000 2.531 99 N HA 0.391 5.397 4.740 0.065 -0.226 0.268 99 N C -1.102 174.430 175.510 0.036 0.000 1.023 99 N CA -0.950 52.128 53.050 0.047 0.000 0.896 99 N CB 1.524 40.027 38.487 0.027 0.000 1.233 99 N HN 0.113 8.518 8.380 0.043 0.000 0.512 100 K N 4.108 124.530 120.400 0.037 0.000 2.575 100 K HA 0.269 4.586 4.320 -0.005 0.000 0.279 100 K C -1.046 175.516 176.600 -0.063 0.000 0.969 100 K CA -1.798 54.494 56.287 0.010 0.000 0.868 100 K CB 4.074 36.602 32.500 0.047 0.000 1.457 100 K HN -0.054 8.232 8.250 0.060 0.000 0.426 101 S N 2.303 117.945 115.700 -0.096 0.000 2.448 101 S HA 0.389 4.670 4.470 -0.432 -0.070 0.279 101 S C -0.295 174.217 174.600 -0.148 0.000 1.195 101 S CA -0.023 58.041 58.200 -0.228 0.000 1.051 101 S CB 0.084 63.206 63.200 -0.130 0.000 0.948 101 S HN 0.195 8.474 8.310 -0.051 0.000 0.493 102 Y N 2.370 122.712 120.300 0.070 0.000 2.612 102 Y HA 0.736 5.444 4.550 0.059 -0.122 0.334 102 Y C -1.650 174.286 175.900 0.061 0.000 1.227 102 Y CA -3.064 55.075 58.100 0.065 0.000 1.356 102 Y CB 1.253 39.758 38.460 0.075 0.000 1.534 102 Y HN -0.082 7.382 8.280 -1.360 0.000 0.576 103 V N -1.842 118.328 119.914 0.427 0.000 2.447 103 V HA 0.545 5.014 4.120 0.312 -0.161 0.292 103 V C -1.129 175.061 176.094 0.160 0.000 1.021 103 V CA -1.494 60.969 62.300 0.272 0.000 0.850 103 V CB 0.754 32.664 31.823 0.145 0.000 1.005 103 V HN 0.716 9.019 8.190 0.354 0.098 0.426 104 V N 4.313 124.314 119.914 0.144 0.000 2.667 104 V HA 0.561 4.747 4.120 -0.127 -0.143 0.308 104 V C -2.156 173.928 176.094 -0.017 0.000 1.048 104 V CA -3.459 58.808 62.300 -0.055 0.000 0.928 104 V CB 3.209 34.925 31.823 -0.178 0.000 1.004 104 V HN 0.320 8.671 8.190 0.269 0.000 0.444 105 A N 4.605 127.368 122.820 -0.096 0.000 2.252 105 A HA 0.644 5.165 4.320 0.033 -0.181 0.305 105 A C -1.221 176.275 177.584 -0.146 0.000 1.097 105 A CA -1.855 50.140 52.037 -0.070 0.000 0.849 105 A CB 2.215 21.152 19.000 -0.105 0.000 1.142 105 A HN 0.284 8.193 8.150 -0.166 0.141 0.499 106 c N -2.171 116.349 118.600 -0.133 0.000 2.889 106 c HA 0.955 5.576 4.570 -0.202 -0.171 0.307 106 c C -0.990 173.012 174.090 -0.147 0.000 1.251 106 c CA -0.991 55.230 56.329 -0.180 0.000 1.593 106 c CB 4.173 46.537 42.510 -0.242 0.000 2.104 106 c HN -0.069 8.285 8.230 -0.075 -0.169 0.476 107 K N 0.279 120.594 120.400 -0.141 0.000 2.555 107 K HA 0.462 4.723 4.320 -0.098 0.000 0.279 107 K C -3.172 173.382 176.600 -0.076 0.000 0.986 107 K CA -2.559 53.666 56.287 -0.102 0.000 0.880 107 K CB 3.553 36.000 32.500 -0.088 0.000 1.474 107 K HN 0.198 8.355 8.250 -0.155 0.000 0.433 108 P HA 0.118 4.549 4.420 0.018 0.000 0.267 108 P C -2.318 174.996 177.300 0.023 0.000 1.205 108 P CA -1.359 61.741 63.100 -0.000 0.000 0.765 108 P CB -0.662 31.039 31.700 0.002 0.000 0.828 109 P HA -0.136 4.310 4.420 0.044 0.000 0.253 109 P C 0.109 177.443 177.300 0.057 0.000 1.170 109 P CA 0.339 63.490 63.100 0.086 0.000 0.806 109 P CB -0.120 31.696 31.700 0.192 0.000 0.775 110 Q N 3.917 123.736 119.800 0.031 0.000 1.554 110 Q HA -0.308 4.044 4.340 0.021 0.000 0.504 110 Q C 1.204 177.226 176.000 0.037 0.000 0.993 110 Q CA 2.516 58.335 55.803 0.027 0.000 0.887 110 Q CB 0.013 28.764 28.738 0.021 0.000 0.943 110 Q HN 0.367 8.646 8.270 0.015 0.000 0.379 111 K N -6.953 113.470 120.400 0.037 0.000 2.544 111 K HA 0.206 4.551 4.320 0.042 0.000 0.213 111 K C 1.185 177.815 176.600 0.049 0.000 1.392 111 K CA 0.564 56.875 56.287 0.040 0.000 0.980 111 K CB 0.836 33.353 32.500 0.028 0.000 1.177 111 K HN -0.219 8.051 8.250 0.033 0.000 0.570 112 K N 0.288 120.719 120.400 0.051 0.000 2.167 112 K HA -0.058 4.296 4.320 0.057 0.000 0.203 112 K C -0.698 175.959 176.600 0.095 0.000 1.052 112 K CA 0.290 56.614 56.287 0.062 0.000 0.956 112 K CB 0.319 32.849 32.500 0.050 0.000 0.735 112 K HN -0.187 8.089 8.250 0.043 0.000 0.451 113 D N -0.222 120.245 120.400 0.112 0.000 6.738 113 D HA -0.295 4.487 4.640 0.238 0.000 0.176 113 D C 0.032 176.496 176.300 0.273 0.000 1.109 113 D CA 1.015 55.141 54.000 0.209 0.000 0.936 113 D CB -1.075 39.833 40.800 0.180 0.000 1.412 113 D HN -0.388 8.014 8.370 0.084 0.018 0.801 114 S N 1.772 117.717 115.700 0.408 0.000 2.420 114 S HA -0.265 4.347 4.470 0.236 0.000 0.237 114 S C 0.003 174.764 174.600 0.269 0.000 1.023 114 S CA 2.248 60.676 58.200 0.381 0.000 0.991 114 S CB 0.273 63.780 63.200 0.512 0.000 0.792 114 S HN 0.309 8.851 8.310 0.387 0.000 0.488 115 Q N -3.238 116.697 119.800 0.225 0.000 2.399 115 Q HA -0.005 4.297 4.340 -0.065 0.000 0.181 115 Q C -1.338 174.574 176.000 -0.147 0.000 0.699 115 Q CA 0.545 56.254 55.803 -0.156 0.000 0.910 115 Q CB 1.857 30.274 28.738 -0.535 0.000 1.256 115 Q HN -0.351 8.254 8.270 0.612 0.032 0.414 116 Q N -7.638 112.051 119.800 -0.184 0.000 5.068 116 Q HA -0.113 4.308 4.340 0.135 0.000 0.248 116 Q C -1.061 175.016 176.000 0.128 0.000 0.921 116 Q CA 0.573 56.386 55.803 0.016 0.000 0.566 116 Q CB -1.022 27.671 28.738 -0.075 0.000 0.779 116 Q HN -0.249 7.730 8.270 -0.484 0.000 0.619 117 F N -0.039 119.934 119.950 0.037 0.000 2.373 117 F HA -0.485 4.046 4.527 0.008 0.000 0.246 117 F C 1.288 177.210 175.800 0.203 0.000 1.196 117 F CA 2.165 60.208 58.000 0.072 0.000 1.685 117 F CB -0.975 38.085 39.000 0.101 0.000 0.720 117 F HN -0.097 7.487 8.300 -1.193 0.000 0.446 118 H N -8.184 111.030 119.070 0.240 0.000 3.121 118 H HA -0.206 4.401 4.556 0.086 0.000 0.213 118 H C -1.849 173.514 175.328 0.058 0.000 1.164 118 H CA 0.397 56.505 56.048 0.101 0.000 1.101 118 H CB -1.487 28.310 29.762 0.058 0.000 1.183 118 H HN 0.236 8.827 8.280 0.519 0.000 0.301 119 L N -6.582 114.706 121.223 0.109 0.000 3.119 119 L HA 0.089 4.332 4.340 -0.157 0.003 0.362 119 L C -1.467 175.359 176.870 -0.073 0.000 1.251 119 L CA -0.412 54.365 54.840 -0.105 0.000 0.931 119 L CB -0.658 41.236 42.059 -0.275 0.000 1.173 119 L HN -0.545 7.850 8.230 0.274 0.000 0.547 120 V N -4.022 115.843 119.914 -0.082 0.000 3.103 120 V HA -0.009 3.844 4.120 -0.445 0.000 0.292 120 V C -2.070 173.870 176.094 -0.257 0.000 1.269 120 V CA -0.313 61.805 62.300 -0.304 0.000 1.370 120 V CB -0.004 31.586 31.823 -0.388 0.000 0.945 120 V HN -0.614 7.573 8.190 -0.005 0.000 0.521 121 P HA 0.185 4.477 4.420 -0.214 0.000 0.268 121 P C -0.739 176.374 177.300 -0.313 0.000 1.541 121 P CA -0.436 62.521 63.100 -0.238 0.000 1.093 121 P CB -1.039 30.568 31.700 -0.155 0.000 1.551 122 V N 2.290 121.995 119.914 -0.348 0.000 2.465 122 V HA -0.065 3.838 4.120 -0.361 0.000 0.230 122 V C -1.191 174.280 176.094 -1.038 0.000 1.084 122 V CA 1.192 63.213 62.300 -0.465 0.000 1.092 122 V CB 1.015 32.647 31.823 -0.319 0.000 0.730 122 V HN -0.248 7.763 8.190 -0.298 0.000 0.491 123 H N -0.920 117.492 119.070 -1.097 0.000 2.500 123 H HA 0.097 2.599 4.556 -3.422 0.000 0.351 123 H C -1.334 173.455 175.328 -0.899 0.000 1.281 123 H CA 0.158 55.261 56.048 -1.574 0.000 1.368 123 H CB 2.090 31.330 29.762 -0.870 0.000 1.616 123 H HN -0.207 7.758 8.280 -0.524 0.000 0.591 124 L N 1.730 122.375 121.223 -0.964 0.000 2.345 124 L HA 0.097 4.310 4.340 -0.342 -0.079 0.274 124 L C -1.274 175.627 176.870 0.052 0.000 0.999 124 L CA -0.840 53.739 54.840 -0.435 0.000 0.849 124 L CB 1.615 43.242 42.059 -0.720 0.000 1.220 124 L HN 0.213 7.046 8.230 -2.327 0.000 0.422 125 D N 6.785 127.241 120.400 0.094 0.000 2.117 125 D HA -0.106 4.606 4.640 0.120 0.000 0.198 125 D C -0.319 176.035 176.300 0.090 0.000 0.982 125 D CA 2.423 56.484 54.000 0.101 0.000 0.828 125 D CB 1.042 41.872 40.800 0.049 0.000 0.967 125 D HN 0.852 9.138 8.370 0.027 0.100 0.464 126 R N -7.680 112.872 120.500 0.087 0.000 2.832 126 R HA 0.162 4.559 4.340 0.095 0.000 0.283 126 R C -3.058 173.328 176.300 0.144 0.000 0.998 126 R CA -0.918 55.242 56.100 0.100 0.000 0.843 126 R CB 1.142 31.492 30.300 0.084 0.000 1.332 126 R HN -0.346 7.975 8.270 0.085 0.000 0.490 127 V N -0.932 119.067 119.914 0.142 0.000 2.495 127 V HA 0.186 4.469 4.120 0.271 0.000 0.298 127 V C -1.603 174.567 176.094 0.127 0.000 1.031 127 V CA -1.008 61.402 62.300 0.182 0.000 0.871 127 V CB 1.015 32.940 31.823 0.170 0.000 0.988 127 V HN 0.170 8.428 8.190 0.114 0.000 0.432 128 L N 0.000 121.292 121.223 0.114 0.000 2.949 128 L HA 0.000 4.374 4.340 0.057 0.000 0.249 128 L CA 0.000 54.877 54.840 0.061 0.000 0.813 128 L CB 0.000 42.084 42.059 0.042 0.000 0.961 128 L HN 0.000 8.218 8.230 0.143 0.098 0.502