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 1it5_1_A DATA FIRST_RESID 1 DATA SEQUENCE APADKPQVLA SFTQTSASSQ NAWLAANRNQ SAWAAYEFDW STDLcTQAPD DATA SEQUENCE NPFGFPFNTA cARHDFGYRN YKAAGSFDAN KSRIDSAFYE DMKRVcTGYT DATA SEQUENCE GEKNTAcNST AWTYYQAVKI FG 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 A HA 0.000 4.179 4.320 -0.235 0.000 0.244 1 A C 0.000 177.456 177.584 -0.213 0.000 1.274 1 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 1 A CB 0.000 18.888 19.000 -0.187 0.000 0.831 2 P HA 0.138 4.446 4.420 -0.185 0.000 0.270 2 P C 0.214 177.459 177.300 -0.092 0.000 1.223 2 P CA -0.817 62.121 63.100 -0.269 0.000 0.785 2 P CB 0.459 31.869 31.700 -0.484 0.000 0.923 3 A N 2.044 124.845 122.820 -0.031 0.000 1.978 3 A HA -0.244 4.080 4.320 0.006 0.000 0.220 3 A C 0.112 177.739 177.584 0.072 0.000 1.170 3 A CA 2.276 54.324 52.037 0.017 0.000 0.636 3 A CB 0.002 19.011 19.000 0.016 0.000 0.810 3 A HN 0.299 8.423 8.150 -0.045 0.000 0.448 4 D N -4.823 115.656 120.400 0.132 0.000 2.336 4 D HA 0.008 4.725 4.640 0.129 0.000 0.228 4 D C 0.759 177.229 176.300 0.282 0.000 1.120 4 D CA -0.961 53.151 54.000 0.186 0.000 0.839 4 D CB -1.069 39.845 40.800 0.190 0.000 0.932 4 D HN -0.121 8.300 8.370 0.125 0.024 0.509 5 K N 1.073 121.667 120.400 0.323 0.000 2.032 5 K HA -0.238 4.456 4.320 0.624 0.000 0.209 5 K C -1.038 175.705 176.600 0.237 0.000 1.048 5 K CA 5.163 61.685 56.287 0.392 0.000 0.927 5 K CB -1.374 31.273 32.500 0.245 0.000 0.712 5 K HN -0.477 7.822 8.250 0.209 0.077 0.441 6 P HA -0.211 4.252 4.420 0.071 0.000 0.216 6 P C 1.544 178.904 177.300 0.100 0.000 1.150 6 P CA 2.834 65.993 63.100 0.100 0.000 0.837 6 P CB -0.484 31.265 31.700 0.081 0.000 0.786 7 Q N -3.089 116.769 119.800 0.096 0.000 2.123 7 Q HA -0.257 4.120 4.340 0.062 0.000 0.199 7 Q C 2.473 178.475 176.000 0.002 0.000 0.966 7 Q CA 3.585 59.425 55.803 0.062 0.000 0.845 7 Q CB -0.590 28.186 28.738 0.063 0.000 0.907 7 Q HN -0.618 7.626 8.270 0.113 0.094 0.439 8 V N 1.195 121.109 119.914 -0.001 0.000 2.358 8 V HA -0.498 3.424 4.120 -0.329 0.000 0.246 8 V C 1.765 177.674 176.094 -0.309 0.000 1.047 8 V CA 4.239 66.406 62.300 -0.221 0.000 1.035 8 V CB -0.086 31.635 31.823 -0.170 0.000 0.658 8 V HN 0.092 8.260 8.190 0.099 0.082 0.452 9 L N -0.760 120.471 121.223 0.013 0.000 2.083 9 L HA -0.330 4.039 4.340 0.048 0.000 0.209 9 L C 1.134 178.065 176.870 0.102 0.000 1.083 9 L CA 2.769 57.635 54.840 0.044 0.000 0.752 9 L CB -0.528 41.528 42.059 -0.005 0.000 0.899 9 L HN 0.162 8.472 8.230 0.133 0.000 0.433 10 A N -2.510 120.376 122.820 0.109 0.000 1.898 10 A HA -0.153 4.339 4.320 0.286 0.000 0.216 10 A C 2.983 180.613 177.584 0.077 0.000 1.181 10 A CA 2.536 54.670 52.037 0.161 0.000 0.620 10 A CB -0.497 18.579 19.000 0.127 0.000 0.819 10 A HN -0.399 7.705 8.150 0.074 0.091 0.442 11 S N -0.077 115.598 115.700 -0.041 0.000 2.399 11 S HA -0.255 4.210 4.470 -0.009 0.000 0.231 11 S C 1.670 176.277 174.600 0.013 0.000 1.022 11 S CA 3.670 61.823 58.200 -0.079 0.000 0.983 11 S CB -0.118 62.953 63.200 -0.214 0.000 0.803 11 S HN 0.053 8.230 8.310 -0.091 0.078 0.480 12 F N -1.607 118.350 119.950 0.011 0.000 2.780 12 F HA 0.149 4.679 4.527 0.004 0.000 0.299 12 F C -0.094 175.690 175.800 -0.026 0.000 1.146 12 F CA -0.097 57.895 58.000 -0.013 0.000 1.428 12 F CB -0.479 38.480 39.000 -0.068 0.000 1.115 12 F HN -0.397 7.731 8.300 -0.079 0.125 0.583 13 T N -4.889 109.790 114.554 0.208 0.000 3.331 13 T HA 0.216 4.606 4.350 0.067 0.000 0.282 13 T C -0.804 173.951 174.700 0.092 0.000 1.010 13 T CA -1.687 60.498 62.100 0.141 0.000 0.928 13 T CB 0.232 69.248 68.868 0.246 0.000 1.154 13 T HN -0.256 7.911 8.240 0.193 0.189 0.516 14 Q N 2.627 122.474 119.800 0.079 0.000 2.193 14 Q HA 0.280 4.648 4.340 0.047 0.000 0.246 14 Q C 0.525 176.550 176.000 0.043 0.000 0.959 14 Q CA -1.535 54.301 55.803 0.054 0.000 0.904 14 Q CB 1.669 30.438 28.738 0.051 0.000 1.238 14 Q HN 0.248 8.575 8.270 0.096 0.000 0.469 15 T N -3.331 111.242 114.554 0.031 0.000 3.085 15 T HA -0.252 4.112 4.350 0.023 0.000 0.263 15 T C 0.642 175.345 174.700 0.004 0.000 1.127 15 T CA 1.593 63.703 62.100 0.016 0.000 1.103 15 T CB -0.087 68.784 68.868 0.005 0.000 0.921 15 T HN 0.312 8.569 8.240 0.028 0.000 0.510 16 S N 0.473 116.182 115.700 0.015 0.000 2.584 16 S HA -0.031 4.438 4.470 -0.002 0.000 0.270 16 S C 1.208 175.821 174.600 0.021 0.000 1.346 16 S CA -1.194 57.014 58.200 0.013 0.000 1.018 16 S CB 1.900 65.113 63.200 0.021 0.000 0.899 16 S HN -0.394 7.882 8.310 0.024 0.048 0.542 17 A N 3.396 126.225 122.820 0.015 0.000 1.930 17 A HA -0.187 4.146 4.320 0.023 0.000 0.217 17 A C 1.820 179.432 177.584 0.046 0.000 1.175 17 A CA 2.424 54.475 52.037 0.024 0.000 0.627 17 A CB -0.600 18.407 19.000 0.012 0.000 0.815 17 A HN 0.594 8.747 8.150 0.006 0.000 0.443 18 S N -2.492 113.236 115.700 0.047 0.000 2.402 18 S HA -0.210 4.299 4.470 0.064 0.000 0.229 18 S C 2.418 177.075 174.600 0.094 0.000 1.021 18 S CA 3.480 61.718 58.200 0.064 0.000 0.974 18 S CB -0.719 62.513 63.200 0.053 0.000 0.800 18 S HN 0.059 8.378 8.310 0.035 0.012 0.484 19 S N 3.241 118.996 115.700 0.093 0.000 2.368 19 S HA -0.246 4.320 4.470 0.160 0.000 0.224 19 S C 1.795 176.497 174.600 0.169 0.000 1.029 19 S CA 3.012 61.292 58.200 0.134 0.000 0.988 19 S CB -0.027 63.234 63.200 0.102 0.000 0.838 19 S HN -0.579 7.665 8.310 0.069 0.107 0.462 20 Q N 1.755 121.626 119.800 0.118 0.000 2.084 20 Q HA -0.355 4.068 4.340 0.139 0.000 0.202 20 Q C 2.093 178.197 176.000 0.173 0.000 0.978 20 Q CA 3.308 59.191 55.803 0.134 0.000 0.844 20 Q CB -0.088 28.701 28.738 0.085 0.000 0.898 20 Q HN -0.374 7.947 8.270 0.084 0.000 0.426 21 N N -0.166 118.609 118.700 0.125 0.000 2.166 21 N HA -0.282 4.511 4.740 0.089 0.000 0.186 21 N C 2.087 177.660 175.510 0.105 0.000 1.019 21 N CA 2.882 55.992 53.050 0.100 0.000 0.856 21 N CB -0.588 37.945 38.487 0.077 0.000 0.993 21 N HN 0.195 8.533 8.380 0.105 0.105 0.426 22 A N 0.256 123.171 122.820 0.157 0.000 1.898 22 A HA -0.164 4.262 4.320 0.176 0.000 0.216 22 A C 1.755 179.403 177.584 0.105 0.000 1.181 22 A CA 2.876 55.040 52.037 0.212 0.000 0.620 22 A CB -0.657 18.530 19.000 0.312 0.000 0.819 22 A HN -0.111 8.045 8.150 0.168 0.095 0.442 23 W N -0.315 120.886 121.300 -0.165 0.000 2.388 23 W HA -0.337 3.439 4.660 -1.474 0.000 0.294 23 W C 1.501 177.751 176.519 -0.448 0.000 1.212 23 W CA 4.351 61.299 57.345 -0.661 0.000 1.271 23 W CB 0.172 29.293 29.460 -0.565 0.000 1.126 23 W HN -0.127 8.152 8.180 0.287 0.074 0.535 24 L N -1.919 119.240 121.223 -0.108 0.000 2.046 24 L HA -0.571 3.553 4.340 -0.360 0.000 0.208 24 L C 2.349 179.028 176.870 -0.319 0.000 1.077 24 L CA 3.125 57.840 54.840 -0.209 0.000 0.747 24 L CB -0.566 41.508 42.059 0.025 0.000 0.896 24 L HN 0.282 8.486 8.230 0.131 0.105 0.432 25 A N -1.764 120.937 122.820 -0.197 0.000 1.930 25 A HA -0.318 3.939 4.320 -0.104 0.000 0.217 25 A C 1.862 179.330 177.584 -0.193 0.000 1.175 25 A CA 2.854 54.817 52.037 -0.124 0.000 0.627 25 A CB -0.925 18.082 19.000 0.011 0.000 0.815 25 A HN -0.357 7.724 8.150 -0.115 0.000 0.443 26 A N -2.020 120.574 122.820 -0.377 0.000 1.898 26 A HA -0.335 3.994 4.320 0.015 0.000 0.216 26 A C 2.200 179.337 177.584 -0.744 0.000 1.181 26 A CA 2.528 54.267 52.037 -0.496 0.000 0.620 26 A CB -0.570 17.748 19.000 -1.137 0.000 0.819 26 A HN -0.403 7.392 8.150 -0.456 0.082 0.442 27 N N -1.857 116.215 118.700 -1.047 0.000 2.149 27 N HA -0.289 3.576 4.740 -1.458 0.000 0.188 27 N C 2.268 177.368 175.510 -0.683 0.000 1.019 27 N CA 3.030 55.412 53.050 -1.112 0.000 0.857 27 N CB 0.088 37.809 38.487 -1.276 0.000 0.997 27 N HN 0.177 7.754 8.380 -1.159 0.107 0.426 28 R N -3.895 116.331 120.500 -0.457 0.000 2.275 28 R HA -0.062 4.127 4.340 -0.252 0.000 0.199 28 R C 0.168 176.338 176.300 -0.218 0.000 0.989 28 R CA 1.338 57.275 56.100 -0.272 0.000 1.016 28 R CB 0.506 30.700 30.300 -0.176 0.000 0.918 28 R HN -0.575 7.309 8.270 -0.457 0.111 0.473 29 N N -1.578 116.989 118.700 -0.222 0.000 2.610 29 N HA 0.247 4.924 4.740 -0.105 0.000 0.307 29 N C -0.648 174.819 175.510 -0.072 0.000 1.813 29 N CA -0.536 52.457 53.050 -0.095 0.000 0.901 29 N CB 0.845 39.348 38.487 0.027 0.000 1.354 29 N HN -0.371 7.626 8.380 -0.308 0.198 0.491 30 Q N -0.481 119.105 119.800 -0.358 0.000 2.112 30 Q HA -0.432 3.594 4.340 -0.628 -0.062 0.206 30 Q C 1.709 177.672 176.000 -0.061 0.000 0.987 30 Q CA 4.028 59.517 55.803 -0.523 0.000 0.858 30 Q CB -0.159 27.942 28.738 -1.062 0.000 0.905 30 Q HN -0.302 7.699 8.270 -0.448 0.000 0.420 31 S N 0.003 115.670 115.700 -0.056 0.000 2.400 31 S HA -0.258 4.244 4.470 0.053 0.000 0.232 31 S C 1.317 175.953 174.600 0.060 0.000 1.025 31 S CA 2.606 60.819 58.200 0.022 0.000 0.993 31 S CB -1.106 62.086 63.200 -0.014 0.000 0.808 31 S HN 0.059 8.286 8.310 -0.121 0.010 0.478 32 A N 1.109 123.950 122.820 0.035 0.000 2.121 32 A HA -0.098 4.168 4.320 -0.090 0.000 0.218 32 A C 0.601 178.071 177.584 -0.190 0.000 1.154 32 A CA 1.859 53.838 52.037 -0.096 0.000 0.679 32 A CB -0.622 18.280 19.000 -0.162 0.000 0.795 32 A HN -0.295 7.756 8.150 0.045 0.126 0.458 33 W N -3.633 117.804 121.300 0.229 0.000 3.123 33 W HA 0.127 5.086 4.660 0.498 0.000 0.383 33 W C 0.283 177.076 176.519 0.456 0.000 1.102 33 W CA -0.935 56.675 57.345 0.442 0.000 1.865 33 W CB 0.194 30.027 29.460 0.622 0.000 1.111 33 W HN -0.284 7.934 8.180 0.387 0.194 0.621 34 A N 1.457 124.512 122.820 0.391 0.000 1.986 34 A HA -0.392 4.139 4.320 0.352 0.000 0.220 34 A C 1.309 179.013 177.584 0.199 0.000 1.171 34 A CA 3.233 55.440 52.037 0.283 0.000 0.640 34 A CB -0.853 18.238 19.000 0.151 0.000 0.811 34 A HN -0.278 7.847 8.150 0.260 0.182 0.451 35 A N -1.722 121.178 122.820 0.134 0.000 1.978 35 A HA -0.296 3.986 4.320 -0.062 0.000 0.220 35 A C 1.314 178.794 177.584 -0.174 0.000 1.170 35 A CA 2.129 54.132 52.037 -0.056 0.000 0.636 35 A CB -0.566 18.332 19.000 -0.171 0.000 0.810 35 A HN 0.206 8.433 8.150 0.164 0.021 0.448 36 Y N -4.819 115.481 120.300 0.001 0.000 2.561 36 Y HA -0.265 4.138 4.550 -0.245 0.000 0.291 36 Y C 0.031 175.701 175.900 -0.382 0.000 1.141 36 Y CA 1.512 59.444 58.100 -0.280 0.000 1.303 36 Y CB 0.026 38.155 38.460 -0.552 0.000 1.015 36 Y HN -0.452 7.969 8.280 0.457 0.133 0.547 37 E N -4.028 116.182 120.200 0.017 0.000 2.228 37 E HA -0.468 3.977 4.350 0.158 0.000 0.213 37 E C -0.955 175.659 176.600 0.024 0.000 1.282 37 E CA 0.539 56.969 56.400 0.050 0.000 0.707 37 E CB -2.396 27.299 29.700 -0.009 0.000 1.150 37 E HN -0.513 7.771 8.360 0.147 0.164 0.362 38 F N -2.049 118.004 119.950 0.171 0.000 2.406 38 F HA -0.050 4.460 4.527 -0.172 -0.086 0.327 38 F C 0.855 176.529 175.800 -0.210 0.000 1.153 38 F CA -0.098 57.816 58.000 -0.144 0.000 1.218 38 F CB 0.968 39.753 39.000 -0.358 0.000 1.215 38 F HN -0.423 8.086 8.300 0.349 0.000 0.570 39 D N 1.974 122.304 120.400 -0.116 0.000 2.365 39 D HA 0.032 4.714 4.640 0.070 0.000 0.237 39 D C -0.771 175.472 176.300 -0.095 0.000 1.190 39 D CA -1.210 52.751 54.000 -0.065 0.000 0.867 39 D CB 0.055 40.791 40.800 -0.106 0.000 1.050 39 D HN 0.339 9.011 8.370 -0.204 -0.425 0.491 40 W N 3.884 125.313 121.300 0.216 0.000 3.330 40 W HA -0.036 4.880 4.660 0.426 0.000 0.348 40 W C -0.571 176.064 176.519 0.193 0.000 1.205 40 W CA -0.628 56.880 57.345 0.272 0.000 1.841 40 W CB 0.030 29.624 29.460 0.223 0.000 1.084 40 W HN 0.083 8.503 8.180 0.400 0.000 0.665 41 S N -0.592 115.283 115.700 0.291 0.000 2.565 41 S HA 0.031 4.627 4.470 0.209 0.000 0.276 41 S C -0.448 174.258 174.600 0.178 0.000 1.326 41 S CA 0.323 58.644 58.200 0.201 0.000 1.045 41 S CB 1.051 64.324 63.200 0.121 0.000 0.918 41 S HN -0.273 8.444 8.310 0.211 -0.280 0.505 42 T N 2.351 117.000 114.554 0.158 0.000 2.932 42 T HA 0.070 4.577 4.350 0.096 -0.100 0.318 42 T C -1.466 173.292 174.700 0.096 0.000 1.265 42 T CA -0.791 61.387 62.100 0.131 0.000 1.036 42 T CB 1.515 70.498 68.868 0.191 0.000 1.209 42 T HN -0.213 8.117 8.240 0.150 0.000 0.484 43 D N 5.616 126.056 120.400 0.067 0.000 2.395 43 D HA 0.435 5.112 4.640 0.060 0.000 0.213 43 D C -0.021 176.322 176.300 0.071 0.000 1.110 43 D CA -0.825 53.208 54.000 0.056 0.000 0.835 43 D CB 0.156 40.973 40.800 0.029 0.000 0.965 43 D HN 0.317 9.046 8.370 0.049 -0.330 0.505 44 L N -2.224 119.055 121.223 0.093 0.000 6.963 44 L HA -0.495 3.929 4.340 0.141 0.000 0.053 44 L C 0.011 176.950 176.870 0.116 0.000 1.740 44 L CA 1.765 56.678 54.840 0.122 0.000 1.613 44 L CB -1.783 40.354 42.059 0.129 0.000 2.780 44 L HN 0.015 8.219 8.230 0.100 0.086 1.092 45 c N -1.692 117.004 118.600 0.161 0.000 2.525 45 c HA 0.133 4.785 4.570 0.135 0.000 0.313 45 c C 1.824 175.975 174.090 0.101 0.000 1.311 45 c CA -0.673 55.762 56.329 0.177 0.000 1.725 45 c CB -2.401 40.328 42.510 0.364 0.000 1.926 45 c HN 0.100 8.434 8.230 0.174 0.000 0.595 46 T N 0.386 114.982 114.554 0.070 0.000 2.962 46 T HA -0.254 4.129 4.350 0.054 0.000 0.270 46 T C 0.790 175.499 174.700 0.014 0.000 1.088 46 T CA 2.663 64.790 62.100 0.045 0.000 1.127 46 T CB -0.163 68.729 68.868 0.041 0.000 0.883 46 T HN 0.020 8.226 8.240 0.074 0.078 0.493 47 Q N -1.419 118.378 119.800 -0.006 0.000 2.204 47 Q HA 0.167 4.499 4.340 -0.014 0.000 0.209 47 Q C -0.786 175.172 176.000 -0.069 0.000 0.861 47 Q CA -0.895 54.893 55.803 -0.025 0.000 0.971 47 Q CB 0.266 28.991 28.738 -0.021 0.000 1.095 47 Q HN 0.216 8.453 8.270 0.000 0.033 0.486 48 A N 1.842 124.587 122.820 -0.125 0.000 2.256 48 A HA 0.291 4.421 4.320 -0.316 0.000 0.318 48 A C -2.197 175.208 177.584 -0.298 0.000 1.103 48 A CA -2.171 49.661 52.037 -0.342 0.000 0.860 48 A CB -0.306 18.313 19.000 -0.635 0.000 1.182 48 A HN -0.601 7.319 8.150 -0.066 0.191 0.501 49 P HA 0.079 4.463 4.420 -0.059 0.000 0.275 49 P C -1.710 175.641 177.300 0.084 0.000 1.270 49 P CA -0.956 62.082 63.100 -0.103 0.000 0.791 49 P CB 0.449 32.133 31.700 -0.027 0.000 1.089 50 D N 0.255 120.726 120.400 0.118 0.000 2.419 50 D HA -0.239 4.458 4.640 0.095 0.000 0.236 50 D C -0.857 175.576 176.300 0.223 0.000 1.165 50 D CA 1.410 55.483 54.000 0.121 0.000 0.882 50 D CB 0.477 41.297 40.800 0.034 0.000 1.201 50 D HN 0.034 8.448 8.370 0.073 0.000 0.443 51 N N 0.363 119.132 118.700 0.114 0.000 2.791 51 N HA 0.229 5.010 4.740 0.069 0.000 0.265 51 N C -0.366 175.032 175.510 -0.187 0.000 1.580 51 N CA -2.328 50.743 53.050 0.035 0.000 0.809 51 N CB 0.457 39.004 38.487 0.101 0.000 1.178 51 N HN 0.043 8.455 8.380 0.054 0.000 0.499 52 P HA -0.090 4.108 4.420 -0.371 0.000 0.217 52 P C -0.012 176.850 177.300 -0.729 0.000 1.148 52 P CA 1.887 64.625 63.100 -0.604 0.000 0.828 52 P CB 0.035 31.224 31.700 -0.853 0.000 0.783 53 F N -4.619 115.128 119.950 -0.337 0.000 2.727 53 F HA 0.180 4.453 4.527 -0.423 0.000 0.302 53 F C 0.361 175.686 175.800 -0.792 0.000 1.097 53 F CA -1.002 56.630 58.000 -0.613 0.000 1.330 53 F CB -0.295 38.184 39.000 -0.868 0.000 1.084 53 F HN -0.554 7.266 8.300 -0.761 0.023 0.578 54 G N -0.069 108.434 108.800 -0.494 0.000 2.295 54 G HA2 -0.407 3.402 3.960 -0.252 0.000 0.287 54 G HA3 -0.407 3.388 3.960 -0.276 0.000 0.287 54 G C 0.008 174.644 174.900 -0.439 0.000 1.055 54 G CA 0.466 45.343 45.100 -0.372 0.000 0.922 54 G HN -0.530 7.396 8.290 -0.415 0.115 0.503 55 F N 1.089 120.821 119.950 -0.363 0.000 2.471 55 F HA 0.044 4.400 4.527 -0.284 0.000 0.353 55 F C -0.689 174.780 175.800 -0.552 0.000 1.113 55 F CA -2.879 54.795 58.000 -0.544 0.000 1.262 55 F CB 0.345 38.743 39.000 -1.002 0.000 1.146 55 F HN -0.611 7.516 8.300 -0.702 -0.248 0.578 56 P HA 0.022 4.477 4.420 0.060 0.000 0.256 56 P C -1.734 175.720 177.300 0.257 0.000 1.688 56 P CA -0.217 62.929 63.100 0.077 0.000 1.162 56 P CB -0.932 30.849 31.700 0.136 0.000 1.870 57 F N 2.287 122.345 119.950 0.179 0.000 2.695 57 F HA 0.056 4.678 4.527 0.158 0.000 0.303 57 F C 0.615 176.556 175.800 0.235 0.000 1.091 57 F CA -2.396 55.715 58.000 0.185 0.000 1.300 57 F CB -0.012 39.078 39.000 0.150 0.000 1.071 57 F HN -0.426 7.977 8.300 0.171 0.000 0.578 58 N N 0.217 119.140 118.700 0.371 0.000 2.060 58 N HA -0.386 4.531 4.740 0.295 0.000 0.195 58 N C 2.173 177.847 175.510 0.273 0.000 1.028 58 N CA 3.717 56.940 53.050 0.288 0.000 0.861 58 N CB -0.068 38.545 38.487 0.210 0.000 1.029 58 N HN 0.255 8.766 8.380 0.310 0.055 0.428 59 T N -4.622 110.093 114.554 0.269 0.000 2.915 59 T HA -0.256 4.281 4.350 0.311 0.000 0.269 59 T C 1.139 175.974 174.700 0.224 0.000 1.071 59 T CA 3.110 65.374 62.100 0.274 0.000 1.132 59 T CB -0.289 68.738 68.868 0.265 0.000 0.878 59 T HN 0.108 8.507 8.240 0.264 0.000 0.479 60 A N 2.601 125.574 122.820 0.256 0.000 1.873 60 A HA -0.222 4.200 4.320 0.170 0.000 0.215 60 A C 1.706 179.461 177.584 0.285 0.000 1.186 60 A CA 2.764 54.964 52.037 0.272 0.000 0.616 60 A CB -0.958 18.200 19.000 0.262 0.000 0.823 60 A HN -0.410 7.804 8.150 0.308 0.120 0.442 61 c N -1.260 117.532 118.600 0.320 0.000 2.429 61 c HA -0.377 4.005 4.570 -0.313 0.000 0.277 61 c C 2.298 176.370 174.090 -0.030 0.000 1.262 61 c CA 4.320 60.687 56.329 0.063 0.000 1.733 61 c CB -2.255 40.367 42.510 0.188 0.000 2.010 61 c HN 0.085 8.555 8.230 0.401 0.000 0.483 62 A N 0.370 123.239 122.820 0.082 0.000 1.902 62 A HA -0.237 4.175 4.320 0.153 0.000 0.217 62 A C 1.822 179.344 177.584 -0.104 0.000 1.181 62 A CA 3.005 55.121 52.037 0.133 0.000 0.623 62 A CB -0.782 18.439 19.000 0.369 0.000 0.818 62 A HN 0.471 8.539 8.150 0.163 0.180 0.443 63 R N -1.605 118.572 120.500 -0.539 0.000 2.115 63 R HA -0.336 2.859 4.340 -1.910 0.000 0.230 63 R C 1.860 177.875 176.300 -0.476 0.000 1.111 63 R CA 3.051 58.460 56.100 -1.152 0.000 0.976 63 R CB -0.145 29.386 30.300 -1.283 0.000 0.870 63 R HN -0.332 7.742 8.270 -0.326 0.000 0.445 64 H N 0.542 119.354 119.070 -0.430 0.000 2.357 64 H HA -0.215 4.143 4.556 -0.330 0.000 0.301 64 H C 1.694 176.796 175.328 -0.376 0.000 1.082 64 H CA 4.135 59.898 56.048 -0.476 0.000 1.342 64 H CB 0.253 29.421 29.762 -0.990 0.000 1.389 64 H HN -0.361 7.676 8.280 -0.225 0.107 0.511 65 D N -0.199 120.051 120.400 -0.250 0.000 2.117 65 D HA -0.320 4.169 4.640 -0.251 0.000 0.197 65 D C 2.084 178.351 176.300 -0.056 0.000 0.987 65 D CA 3.546 57.453 54.000 -0.156 0.000 0.829 65 D CB -0.480 40.304 40.800 -0.026 0.000 0.961 65 D HN 0.043 8.231 8.370 -0.175 0.077 0.460 66 F N 1.595 121.439 119.950 -0.177 0.000 2.095 66 F HA -0.271 4.178 4.527 -0.130 0.000 0.298 66 F C 2.004 177.709 175.800 -0.159 0.000 1.104 66 F CA 3.213 61.108 58.000 -0.175 0.000 1.232 66 F CB 0.031 38.904 39.000 -0.211 0.000 0.987 66 F HN 0.106 8.369 8.300 0.058 0.072 0.475 67 G N -2.173 106.658 108.800 0.050 0.000 2.446 67 G HA2 -0.422 3.670 3.960 0.220 0.000 0.217 67 G HA3 -0.422 3.636 3.960 0.164 0.000 0.217 67 G C 1.208 176.252 174.900 0.240 0.000 1.168 67 G CA 2.273 47.462 45.100 0.149 0.000 0.771 67 G HN 0.033 8.328 8.290 0.009 0.000 0.551 68 Y N 2.246 122.483 120.300 -0.105 0.000 2.070 68 Y HA -0.337 4.366 4.550 0.255 0.000 0.280 68 Y C 2.676 178.514 175.900 -0.104 0.000 1.148 68 Y CA 2.117 60.197 58.100 -0.034 0.000 1.125 68 Y CB -0.407 37.929 38.460 -0.207 0.000 0.975 68 Y HN -0.181 8.131 8.280 0.053 0.000 0.492 69 R N -2.724 117.770 120.500 -0.011 0.000 2.091 69 R HA -0.463 3.801 4.340 -0.127 0.000 0.238 69 R C 2.736 178.934 176.300 -0.171 0.000 1.136 69 R CA 4.209 60.237 56.100 -0.119 0.000 0.959 69 R CB -0.291 29.933 30.300 -0.127 0.000 0.856 69 R HN 0.180 8.449 8.270 -0.001 0.000 0.437 70 N N -1.635 116.896 118.700 -0.280 0.000 2.354 70 N HA -0.141 4.438 4.740 -0.267 0.000 0.179 70 N C 1.714 177.066 175.510 -0.262 0.000 1.021 70 N CA 2.929 55.772 53.050 -0.344 0.000 0.887 70 N CB 0.331 38.419 38.487 -0.666 0.000 0.974 70 N HN -0.100 8.079 8.380 -0.335 0.000 0.437 71 Y N 0.281 120.543 120.300 -0.064 0.000 2.395 71 Y HA -0.180 4.376 4.550 0.011 0.000 0.293 71 Y C 1.620 177.540 175.900 0.034 0.000 1.123 71 Y CA 3.608 61.720 58.100 0.021 0.000 1.227 71 Y CB -0.056 38.450 38.460 0.076 0.000 1.012 71 Y HN -0.086 8.244 8.280 0.083 0.000 0.552 72 K N -0.451 119.998 120.400 0.081 0.000 2.103 72 K HA -0.293 4.040 4.320 0.020 0.000 0.204 72 K C 2.770 179.340 176.600 -0.050 0.000 1.052 72 K CA 3.053 59.309 56.287 -0.052 0.000 0.945 72 K CB -0.262 32.078 32.500 -0.266 0.000 0.722 72 K HN -0.034 8.137 8.250 0.039 0.102 0.443 73 A N -0.625 122.153 122.820 -0.069 0.000 2.015 73 A HA -0.082 4.201 4.320 -0.062 0.000 0.219 73 A C 0.962 178.519 177.584 -0.045 0.000 1.163 73 A CA 2.513 54.510 52.037 -0.066 0.000 0.646 73 A CB -0.698 18.252 19.000 -0.084 0.000 0.806 73 A HN -0.229 7.773 8.150 -0.088 0.096 0.448 74 A N -3.686 119.111 122.820 -0.038 0.000 2.218 74 A HA 0.069 4.374 4.320 -0.024 0.000 0.209 74 A C -0.022 177.578 177.584 0.028 0.000 1.168 74 A CA -0.259 51.768 52.037 -0.017 0.000 0.804 74 A CB 0.242 19.211 19.000 -0.050 0.000 0.834 74 A HN -0.347 7.636 8.150 -0.044 0.141 0.482 75 G N -0.958 107.866 108.800 0.040 0.000 2.176 75 G HA2 -0.289 3.695 3.960 0.040 0.000 0.252 75 G HA3 -0.289 3.689 3.960 0.030 0.000 0.252 75 G C 0.081 175.032 174.900 0.085 0.000 1.024 75 G CA 0.311 45.441 45.100 0.049 0.000 0.755 75 G HN -0.298 7.811 8.290 0.027 0.198 0.507 76 S N -2.424 113.366 115.700 0.148 0.000 2.665 76 S HA 0.202 4.727 4.470 0.093 0.000 0.235 76 S C -0.671 174.035 174.600 0.177 0.000 1.084 76 S CA -1.675 56.617 58.200 0.154 0.000 1.151 76 S CB 1.092 64.403 63.200 0.185 0.000 1.151 76 S HN -0.359 8.036 8.310 0.181 0.023 0.461 77 F N 2.758 122.704 119.950 -0.007 0.000 2.118 77 F HA -0.294 4.190 4.527 -0.073 0.000 0.293 77 F C 0.321 176.024 175.800 -0.162 0.000 1.102 77 F CA 3.223 61.165 58.000 -0.097 0.000 1.247 77 F CB 0.594 39.503 39.000 -0.151 0.000 1.017 77 F HN -0.124 8.326 8.300 0.250 0.000 0.475 78 D N -0.280 119.977 120.400 -0.238 0.000 2.172 78 D HA -0.331 4.007 4.640 -0.503 0.000 0.196 78 D C 1.136 177.239 176.300 -0.328 0.000 0.999 78 D CA 3.239 57.043 54.000 -0.326 0.000 0.856 78 D CB -0.723 40.017 40.800 -0.098 0.000 0.934 78 D HN 0.196 8.600 8.370 0.057 0.000 0.453 79 A N -4.309 118.368 122.820 -0.239 0.000 2.169 79 A HA -0.027 4.192 4.320 -0.168 0.000 0.212 79 A C 0.311 177.731 177.584 -0.273 0.000 1.153 79 A CA 1.616 53.534 52.037 -0.199 0.000 0.756 79 A CB -0.094 18.836 19.000 -0.116 0.000 0.813 79 A HN -0.045 7.982 8.150 -0.175 0.017 0.471 80 N N -3.275 115.171 118.700 -0.423 0.000 2.197 80 N HA 0.107 4.610 4.740 -0.395 0.000 0.201 80 N C 1.309 176.524 175.510 -0.492 0.000 1.148 80 N CA 0.591 53.325 53.050 -0.526 0.000 0.883 80 N CB 1.277 39.173 38.487 -0.984 0.000 1.012 80 N HN -0.401 7.533 8.380 -0.469 0.165 0.507 81 K N 1.862 121.880 120.400 -0.636 0.000 2.074 81 K HA -0.405 3.538 4.320 -0.628 0.000 0.209 81 K C 1.387 177.880 176.600 -0.178 0.000 1.048 81 K CA 4.284 60.208 56.287 -0.605 0.000 0.926 81 K CB -0.192 31.763 32.500 -0.908 0.000 0.713 81 K HN -0.109 7.706 8.250 -0.725 0.000 0.444 82 S N -2.623 112.987 115.700 -0.150 0.000 2.359 82 S HA -0.344 4.148 4.470 0.036 0.000 0.224 82 S C 1.913 176.547 174.600 0.057 0.000 1.035 82 S CA 4.150 62.342 58.200 -0.014 0.000 1.018 82 S CB -0.361 62.821 63.200 -0.030 0.000 0.876 82 S HN 0.298 8.472 8.310 -0.227 0.000 0.448 83 R N 0.951 121.445 120.500 -0.011 0.000 2.081 83 R HA -0.210 4.161 4.340 0.053 0.000 0.235 83 R C 2.357 178.706 176.300 0.083 0.000 1.131 83 R CA 3.056 59.169 56.100 0.021 0.000 0.960 83 R CB -0.414 29.860 30.300 -0.043 0.000 0.856 83 R HN -0.547 7.669 8.270 -0.090 0.000 0.436 84 I N -0.770 119.843 120.570 0.071 0.000 2.226 84 I HA -0.342 3.907 4.170 0.133 0.000 0.245 84 I C 2.052 178.390 176.117 0.369 0.000 1.100 84 I CA 2.178 63.579 61.300 0.169 0.000 1.374 84 I CB -1.368 36.730 38.000 0.163 0.000 1.057 84 I HN -0.143 8.051 8.210 -0.026 0.000 0.413 85 D N 1.063 121.715 120.400 0.420 0.000 2.117 85 D HA -0.135 4.919 4.640 0.691 0.000 0.198 85 D C 3.076 179.731 176.300 0.592 0.000 0.982 85 D CA 3.163 57.502 54.000 0.565 0.000 0.828 85 D CB -0.681 40.372 40.800 0.421 0.000 0.967 85 D HN 0.150 8.701 8.370 0.301 0.000 0.464 86 S N 0.461 116.412 115.700 0.420 0.000 2.383 86 S HA -0.299 4.299 4.470 0.212 0.000 0.227 86 S C 1.760 176.461 174.600 0.167 0.000 1.026 86 S CA 3.483 61.841 58.200 0.264 0.000 0.981 86 S CB -0.310 62.992 63.200 0.171 0.000 0.818 86 S HN 0.001 8.433 8.310 0.327 0.075 0.472 87 A N 1.906 124.835 122.820 0.181 0.000 1.933 87 A HA -0.264 4.092 4.320 0.059 0.000 0.218 87 A C 1.501 179.188 177.584 0.171 0.000 1.175 87 A CA 2.979 55.090 52.037 0.124 0.000 0.628 87 A CB -0.875 18.187 19.000 0.104 0.000 0.814 87 A HN 0.429 8.595 8.150 0.204 0.106 0.444 88 F N 0.550 120.548 119.950 0.079 0.000 2.102 88 F HA -0.360 4.154 4.527 -0.022 0.000 0.298 88 F C 1.090 176.892 175.800 0.003 0.000 1.105 88 F CA 1.521 59.533 58.000 0.020 0.000 1.239 88 F CB -0.254 38.728 39.000 -0.031 0.000 0.991 88 F HN -0.417 8.060 8.300 0.449 0.093 0.474 89 Y N 0.385 120.551 120.300 -0.224 0.000 2.181 89 Y HA -0.417 3.759 4.550 -0.622 0.000 0.288 89 Y C 1.942 177.637 175.900 -0.343 0.000 1.146 89 Y CA 1.346 59.166 58.100 -0.465 0.000 1.164 89 Y CB -0.380 37.647 38.460 -0.721 0.000 0.982 89 Y HN -0.254 8.100 8.280 0.249 0.075 0.515 90 E N -2.204 117.851 120.200 -0.242 0.000 2.106 90 E HA -0.375 3.726 4.350 -0.414 0.000 0.192 90 E C 2.757 179.242 176.600 -0.192 0.000 0.984 90 E CA 2.946 59.183 56.400 -0.273 0.000 0.806 90 E CB -0.822 28.786 29.700 -0.154 0.000 0.750 90 E HN -0.074 8.162 8.360 -0.091 0.069 0.458 91 D N 0.013 120.344 120.400 -0.115 0.000 2.117 91 D HA -0.181 4.436 4.640 -0.039 0.000 0.197 91 D C 2.484 178.704 176.300 -0.133 0.000 0.987 91 D CA 2.847 56.807 54.000 -0.066 0.000 0.829 91 D CB -0.427 40.386 40.800 0.021 0.000 0.961 91 D HN 0.083 8.230 8.370 -0.066 0.184 0.460 92 M N -0.402 119.010 119.600 -0.312 0.000 2.175 92 M HA -0.428 3.749 4.480 -0.506 0.000 0.264 92 M C 1.988 178.119 176.300 -0.281 0.000 1.063 92 M CA 4.125 59.101 55.300 -0.541 0.000 1.119 92 M CB 0.028 31.988 32.600 -1.066 0.000 1.377 92 M HN -0.226 7.862 8.290 -0.336 0.000 0.415 93 K N -0.483 119.740 120.400 -0.294 0.000 2.147 93 K HA -0.274 3.932 4.320 -0.191 0.000 0.205 93 K C 2.601 179.121 176.600 -0.133 0.000 1.049 93 K CA 3.296 59.438 56.287 -0.241 0.000 0.936 93 K CB -0.355 31.909 32.500 -0.393 0.000 0.722 93 K HN 0.020 7.976 8.250 -0.365 0.075 0.446 94 R N -1.833 118.601 120.500 -0.110 0.000 2.096 94 R HA -0.260 4.038 4.340 -0.071 0.000 0.235 94 R C 2.448 178.740 176.300 -0.013 0.000 1.127 94 R CA 3.141 59.206 56.100 -0.058 0.000 0.968 94 R CB -0.132 30.145 30.300 -0.039 0.000 0.861 94 R HN -0.527 7.550 8.270 -0.140 0.109 0.440 95 V N -0.151 119.794 119.914 0.051 0.000 2.295 95 V HA -0.425 3.745 4.120 0.084 0.000 0.246 95 V C 1.529 177.691 176.094 0.112 0.000 1.049 95 V CA 3.490 65.875 62.300 0.140 0.000 1.024 95 V CB 0.089 32.145 31.823 0.390 0.000 0.648 95 V HN -0.750 7.350 8.190 0.035 0.110 0.447 96 c N -2.305 116.371 118.600 0.127 0.000 2.419 96 c HA -0.199 4.583 4.570 0.354 0.000 0.281 96 c C 2.535 176.660 174.090 0.059 0.000 1.336 96 c CA 2.196 58.605 56.329 0.133 0.000 1.770 96 c CB -2.212 40.299 42.510 0.001 0.000 1.929 96 c HN -0.207 8.008 8.230 0.098 0.074 0.509 97 T N -1.817 112.719 114.554 -0.030 0.000 3.098 97 T HA -0.209 4.118 4.350 -0.039 0.000 0.266 97 T C 1.190 175.825 174.700 -0.109 0.000 1.145 97 T CA 1.879 63.944 62.100 -0.058 0.000 1.092 97 T CB -0.711 68.119 68.868 -0.065 0.000 0.908 97 T HN -0.337 7.749 8.240 -0.035 0.133 0.526 98 G N 0.399 109.060 108.800 -0.231 0.000 2.985 98 G HA2 -0.056 3.756 3.960 -0.246 0.000 0.209 98 G HA3 -0.056 3.581 3.960 -0.538 0.000 0.209 98 G C -1.098 173.491 174.900 -0.518 0.000 1.165 98 G CA 0.026 44.885 45.100 -0.401 0.000 0.776 98 G HN -0.474 7.506 8.290 -0.214 0.181 0.541 99 Y N -0.548 119.743 120.300 -0.015 0.000 2.562 99 Y HA 0.240 4.793 4.550 0.005 0.000 0.343 99 Y C -1.583 174.300 175.900 -0.028 0.000 1.025 99 Y CA -1.654 56.440 58.100 -0.010 0.000 1.082 99 Y CB 2.871 41.328 38.460 -0.005 0.000 1.264 99 Y HN -0.550 7.505 8.280 -0.069 0.184 0.478 100 T N -2.789 111.854 114.554 0.148 0.000 2.907 100 T HA 0.167 4.543 4.350 0.043 0.000 0.290 100 T C 0.611 175.335 174.700 0.041 0.000 1.066 100 T CA -1.871 60.266 62.100 0.062 0.000 1.012 100 T CB 2.269 71.156 68.868 0.033 0.000 1.184 100 T HN -0.201 8.154 8.240 0.191 0.000 0.522 101 G N 1.750 110.556 108.800 0.010 0.000 2.582 101 G HA2 -0.349 3.603 3.960 -0.014 0.000 0.288 101 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.288 101 G C 0.179 175.064 174.900 -0.026 0.000 1.247 101 G CA 0.443 45.538 45.100 -0.009 0.000 0.972 101 G HN 0.322 8.616 8.290 0.006 0.000 0.557 102 E N 4.129 124.302 120.200 -0.044 0.000 2.097 102 E HA -0.474 3.833 4.350 -0.071 0.000 0.196 102 E C 1.429 177.963 176.600 -0.109 0.000 1.000 102 E CA 2.923 59.277 56.400 -0.077 0.000 0.804 102 E CB -0.353 29.291 29.700 -0.095 0.000 0.740 102 E HN 0.358 8.696 8.360 -0.038 0.000 0.454 103 K N -2.412 117.928 120.400 -0.099 0.000 2.063 103 K HA -0.320 3.891 4.320 -0.181 0.000 0.208 103 K C 2.292 178.816 176.600 -0.126 0.000 1.048 103 K CA 3.227 59.439 56.287 -0.125 0.000 0.928 103 K CB -0.527 31.922 32.500 -0.085 0.000 0.713 103 K HN -0.281 7.924 8.250 -0.065 0.006 0.442 104 N N -0.046 118.636 118.700 -0.029 0.000 2.120 104 N HA -0.245 4.509 4.740 0.023 0.000 0.188 104 N C 1.865 177.327 175.510 -0.080 0.000 1.024 104 N CA 3.575 56.615 53.050 -0.016 0.000 0.852 104 N CB -0.044 38.456 38.487 0.021 0.000 1.003 104 N HN -0.414 7.781 8.380 0.003 0.187 0.424 105 T N 2.850 117.363 114.554 -0.068 0.000 2.777 105 T HA -0.353 3.966 4.350 -0.051 0.000 0.266 105 T C 1.590 176.258 174.700 -0.053 0.000 1.040 105 T CA 4.320 66.385 62.100 -0.058 0.000 1.141 105 T CB -0.052 68.786 68.868 -0.049 0.000 0.868 105 T HN -0.390 7.742 8.240 -0.059 0.073 0.444 106 A N 1.089 123.862 122.820 -0.077 0.000 1.930 106 A HA -0.165 4.205 4.320 0.083 0.000 0.217 106 A C 1.628 179.215 177.584 0.006 0.000 1.175 106 A CA 3.091 55.130 52.037 0.002 0.000 0.627 106 A CB -1.096 17.796 19.000 -0.180 0.000 0.815 106 A HN 0.502 8.405 8.150 -0.111 0.180 0.443 107 c N -0.242 118.121 118.600 -0.395 0.000 2.453 107 c HA -0.429 3.127 4.570 -1.690 0.000 0.277 107 c C 1.774 175.713 174.090 -0.251 0.000 1.262 107 c CA 3.646 59.407 56.329 -0.947 0.000 1.718 107 c CB -1.549 40.269 42.510 -1.154 0.000 2.031 107 c HN 0.381 8.221 8.230 -0.341 0.186 0.480 108 N N -0.126 118.504 118.700 -0.117 0.000 2.223 108 N HA -0.257 4.495 4.740 0.021 0.000 0.185 108 N C 2.523 178.106 175.510 0.121 0.000 1.016 108 N CA 2.962 56.017 53.050 0.008 0.000 0.863 108 N CB -0.751 37.727 38.487 -0.014 0.000 0.983 108 N HN 0.229 8.522 8.380 -0.146 0.000 0.429 109 S N 0.705 116.472 115.700 0.112 0.000 2.383 109 S HA -0.217 4.383 4.470 0.218 0.000 0.227 109 S C 1.752 176.525 174.600 0.289 0.000 1.026 109 S CA 3.125 61.448 58.200 0.204 0.000 0.981 109 S CB -0.515 62.788 63.200 0.171 0.000 0.818 109 S HN -0.010 8.223 8.310 0.050 0.107 0.472 110 T N 5.438 120.144 114.554 0.254 0.000 2.777 110 T HA -0.371 4.148 4.350 0.281 0.000 0.266 110 T C 1.529 176.322 174.700 0.155 0.000 1.040 110 T CA 4.968 67.225 62.100 0.260 0.000 1.141 110 T CB -0.126 68.947 68.868 0.342 0.000 0.868 110 T HN -0.210 8.072 8.240 0.208 0.082 0.444 111 A N 2.359 125.248 122.820 0.116 0.000 1.908 111 A HA -0.167 3.884 4.320 -0.449 0.000 0.218 111 A C 1.324 178.939 177.584 0.052 0.000 1.181 111 A CA 2.943 54.926 52.037 -0.089 0.000 0.627 111 A CB -0.813 18.149 19.000 -0.063 0.000 0.818 111 A HN 0.197 8.441 8.150 0.157 0.000 0.445 112 W N -1.213 120.088 121.300 0.001 0.000 2.381 112 W HA -0.330 4.074 4.660 -0.427 0.000 0.301 112 W C 1.437 177.947 176.519 -0.015 0.000 1.205 112 W CA 4.513 61.793 57.345 -0.108 0.000 1.285 112 W CB -0.207 29.242 29.460 -0.018 0.000 1.133 112 W HN 0.084 8.409 8.180 0.378 0.081 0.521 113 T N 2.491 117.119 114.554 0.124 0.000 2.746 113 T HA -0.511 3.709 4.350 -0.217 0.000 0.267 113 T C 2.236 176.962 174.700 0.043 0.000 1.039 113 T CA 5.355 67.467 62.100 0.020 0.000 1.142 113 T CB -0.137 68.863 68.868 0.221 0.000 0.866 113 T HN -0.339 8.007 8.240 0.310 0.080 0.444 114 Y N 1.211 121.453 120.300 -0.096 0.000 2.163 114 Y HA -0.365 4.186 4.550 0.002 0.000 0.288 114 Y C 1.962 177.783 175.900 -0.131 0.000 1.136 114 Y CA 2.232 60.285 58.100 -0.078 0.000 1.147 114 Y CB -0.562 37.818 38.460 -0.134 0.000 0.987 114 Y HN -0.113 8.357 8.280 0.317 0.000 0.509 115 Y N -0.348 119.787 120.300 -0.276 0.000 2.145 115 Y HA -0.525 3.903 4.550 -0.202 0.000 0.286 115 Y C 2.009 177.697 175.900 -0.354 0.000 1.145 115 Y CA 3.113 60.989 58.100 -0.374 0.000 1.148 115 Y CB 0.019 38.045 38.460 -0.723 0.000 0.981 115 Y HN 0.039 8.274 8.280 -0.075 0.000 0.507 116 Q N -2.535 116.885 119.800 -0.633 0.000 2.170 116 Q HA -0.397 3.465 4.340 -0.798 0.000 0.203 116 Q C 2.557 178.285 176.000 -0.454 0.000 0.976 116 Q CA 2.473 57.847 55.803 -0.714 0.000 0.858 116 Q CB -0.723 27.455 28.738 -0.933 0.000 0.907 116 Q HN 0.379 8.181 8.270 -0.601 0.107 0.433 117 A N -1.866 120.770 122.820 -0.306 0.000 2.119 117 A HA -0.131 4.036 4.320 -0.254 0.000 0.217 117 A C 0.731 178.246 177.584 -0.116 0.000 1.153 117 A CA 2.317 54.229 52.037 -0.209 0.000 0.692 117 A CB -0.423 18.492 19.000 -0.142 0.000 0.799 117 A HN -0.329 7.535 8.150 -0.270 0.124 0.458 118 V N -7.591 112.285 119.914 -0.063 0.000 3.263 118 V HA 0.129 4.518 4.120 0.448 0.000 0.248 118 V C 1.550 177.704 176.094 0.100 0.000 1.145 118 V CA 1.312 63.720 62.300 0.180 0.000 1.107 118 V CB 0.774 32.713 31.823 0.195 0.000 0.797 118 V HN -0.652 7.288 8.190 -0.162 0.153 0.467 119 K N 1.507 121.776 120.400 -0.218 0.000 2.283 119 K HA -0.160 4.058 4.320 -0.170 0.000 0.202 119 K C 2.511 178.988 176.600 -0.206 0.000 1.048 119 K CA 2.127 58.241 56.287 -0.289 0.000 0.948 119 K CB -0.459 31.659 32.500 -0.636 0.000 0.742 119 K HN 0.031 7.974 8.250 -0.369 0.086 0.458 120 I N -0.441 119.958 120.570 -0.285 0.000 2.567 120 I HA -0.322 3.690 4.170 -0.263 0.000 0.257 120 I C 0.622 176.546 176.117 -0.321 0.000 1.184 120 I CA 2.259 63.352 61.300 -0.346 0.000 1.451 120 I CB -0.388 37.322 38.000 -0.482 0.000 1.089 120 I HN -0.544 7.441 8.210 -0.316 0.035 0.441 121 F N -2.025 117.909 119.950 -0.025 0.000 2.710 121 F HA -0.125 4.406 4.527 0.006 0.000 0.298 121 F C 0.192 175.996 175.800 0.007 0.000 1.137 121 F CA 0.546 58.555 58.000 0.014 0.000 1.444 121 F CB 0.804 39.850 39.000 0.076 0.000 1.111 121 F HN -0.729 7.400 8.300 -0.035 0.150 0.580 122 G N 0.000 108.866 108.800 0.109 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.996 3.960 0.060 0.000 0.244 122 G CA 0.000 45.124 45.100 0.041 0.000 0.502 122 G HN 0.000 8.153 8.290 0.051 0.167 0.925