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 2hw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSKKNGRSGP QPHKRWVFTL NNPSEDERKK IRDLPISLFD YFIVGEEGNE DATA SEQUENCE EGRTPHLQGF ANFVKKQTFN KVKWYLGARC HIEKAKGTDQ QNKEYCSKEG DATA SEQUENCE NLLMECGAPR SQGQR 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 2 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 2 P C 0.000 177.293 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 S N 3.672 119.365 115.700 -0.010 0.000 2.482 3 S HA 0.342 4.801 4.470 -0.018 0.000 0.303 3 S C -0.276 174.316 174.600 -0.013 0.000 1.091 3 S CA -0.255 57.937 58.200 -0.014 0.000 1.057 3 S CB 1.565 64.758 63.200 -0.012 0.000 1.031 3 S HN 0.098 8.403 8.310 -0.008 0.000 0.485 4 K N 2.645 123.033 120.400 -0.019 0.000 2.435 4 K HA 0.141 4.454 4.320 -0.011 0.000 0.251 4 K C -0.873 175.714 176.600 -0.022 0.000 0.954 4 K CA -0.223 56.053 56.287 -0.018 0.000 0.820 4 K CB 1.624 34.111 32.500 -0.022 0.000 1.292 4 K HN 0.162 8.398 8.250 -0.024 0.000 0.436 5 K N 1.550 121.940 120.400 -0.016 0.000 2.274 5 K HA 0.219 4.525 4.320 -0.024 0.000 0.262 5 K C -0.672 175.917 176.600 -0.019 0.000 0.961 5 K CA -0.446 55.830 56.287 -0.018 0.000 0.833 5 K CB 1.293 33.786 32.500 -0.012 0.000 1.102 5 K HN 0.243 8.487 8.250 -0.010 0.000 0.436 6 N N 0.833 119.516 118.700 -0.028 0.000 2.328 6 N HA 0.207 4.936 4.740 -0.018 0.000 0.299 6 N C -0.975 174.519 175.510 -0.027 0.000 1.179 6 N CA -0.219 52.814 53.050 -0.029 0.000 0.793 6 N CB 1.365 39.822 38.487 -0.050 0.000 1.366 6 N HN 0.152 8.513 8.380 -0.032 0.000 0.493 7 G N -0.151 108.637 108.800 -0.021 0.000 2.795 7 G HA2 -0.018 3.926 3.960 -0.027 0.000 0.127 7 G HA3 -0.018 3.933 3.960 -0.015 0.000 0.127 7 G C -1.737 173.153 174.900 -0.017 0.000 1.203 7 G CA 0.752 45.840 45.100 -0.020 0.000 1.145 7 G HN 0.021 8.302 8.290 -0.016 0.000 0.580 8 R N -0.849 119.644 120.500 -0.011 0.000 2.668 8 R HA 0.227 4.560 4.340 -0.010 0.000 0.435 8 R C -1.240 175.060 176.300 0.001 0.000 1.059 8 R CA -0.507 55.587 56.100 -0.009 0.000 1.073 8 R CB 0.860 31.150 30.300 -0.017 0.000 1.401 8 R HN 0.030 8.294 8.270 -0.010 0.000 0.590 9 S N 1.476 117.180 115.700 0.007 0.000 2.545 9 S HA 0.090 4.565 4.470 0.009 0.000 0.275 9 S C 0.972 175.585 174.600 0.022 0.000 1.299 9 S CA 0.337 58.544 58.200 0.012 0.000 1.048 9 S CB 0.216 63.422 63.200 0.011 0.000 0.938 9 S HN -0.481 7.832 8.310 0.006 0.000 0.496 10 G N 3.675 112.488 108.800 0.021 0.000 2.704 10 G HA2 -0.282 3.692 3.960 0.023 0.000 0.344 10 G HA3 -0.282 3.694 3.960 0.027 0.000 0.344 10 G C -2.419 172.507 174.900 0.044 0.000 1.200 10 G CA -0.026 45.090 45.100 0.028 0.000 0.962 10 G HN 0.282 8.582 8.290 0.016 0.000 0.552 11 P HA 0.046 4.536 4.420 0.117 0.000 0.271 11 P C -1.520 175.844 177.300 0.108 0.000 1.216 11 P CA 0.074 63.236 63.100 0.105 0.000 0.771 11 P CB 0.479 32.250 31.700 0.118 0.000 0.864 12 Q N 0.684 120.556 119.800 0.119 0.000 2.416 12 Q HA 0.347 4.701 4.340 0.022 0.000 0.279 12 Q C -2.177 173.807 176.000 -0.026 0.000 1.101 12 Q CA -3.291 52.516 55.803 0.006 0.000 0.830 12 Q CB 2.913 31.592 28.738 -0.098 0.000 1.402 12 Q HN -0.070 8.313 8.270 0.189 0.000 0.445 13 P HA 0.079 4.822 4.420 0.364 -0.105 0.271 13 P C -1.525 175.646 177.300 -0.215 0.000 1.218 13 P CA -0.010 63.121 63.100 0.053 0.000 0.780 13 P CB 1.187 32.882 31.700 -0.009 0.000 0.901 14 H N 0.133 119.389 119.070 0.310 0.000 2.931 14 H HA 0.218 4.838 4.556 0.107 0.000 0.331 14 H C -0.235 175.250 175.328 0.262 0.000 1.273 14 H CA -0.589 55.552 56.048 0.156 0.000 1.171 14 H CB 4.366 34.085 29.762 -0.072 0.000 1.898 14 H HN -0.077 8.631 8.280 0.715 0.000 0.562 15 K N -0.643 119.969 120.400 0.352 0.000 2.437 15 K HA 0.228 4.980 4.320 0.476 -0.147 0.205 15 K C -0.772 176.084 176.600 0.427 0.000 1.026 15 K CA -0.160 56.361 56.287 0.389 0.000 1.153 15 K CB 0.574 33.241 32.500 0.278 0.000 0.863 15 K HN 0.294 8.735 8.250 0.318 0.000 0.502 16 R N -0.858 119.846 120.500 0.340 0.000 2.515 16 R HA 0.263 4.931 4.340 0.548 0.000 0.291 16 R C -1.868 174.519 176.300 0.145 0.000 1.046 16 R CA -0.748 55.592 56.100 0.401 0.000 0.914 16 R CB 3.121 33.618 30.300 0.330 0.000 1.191 16 R HN -0.460 7.848 8.270 0.207 0.086 0.435 17 W N 3.021 124.661 121.300 0.568 0.000 3.274 17 W HA 0.309 5.302 4.660 0.361 -0.116 0.327 17 W C -2.041 174.769 176.519 0.485 0.000 1.172 17 W CA -0.081 57.531 57.345 0.445 0.000 1.217 17 W CB 4.108 33.822 29.460 0.424 0.000 1.376 17 W HN 0.540 9.146 8.180 0.710 0.000 0.507 18 V N -2.719 117.571 119.914 0.626 0.000 2.975 18 V HA 0.613 5.048 4.120 0.525 0.000 0.318 18 V C -1.780 174.598 176.094 0.473 0.000 1.077 18 V CA -2.780 59.799 62.300 0.464 0.000 1.000 18 V CB 2.410 34.351 31.823 0.197 0.000 1.066 18 V HN 0.994 9.509 8.190 0.543 0.000 0.452 19 F N -3.059 117.037 119.950 0.243 0.000 2.578 19 F HA 1.029 5.861 4.527 0.228 -0.168 0.311 19 F C -1.604 174.305 175.800 0.181 0.000 1.094 19 F CA -2.590 55.531 58.000 0.201 0.000 0.923 19 F CB 3.697 42.782 39.000 0.141 0.000 1.230 19 F HN 0.207 8.302 8.300 -0.342 0.000 0.450 20 T N 0.033 114.767 114.554 0.300 0.000 3.172 20 T HA 0.568 5.148 4.350 0.022 -0.217 0.320 20 T C -2.121 172.751 174.700 0.286 0.000 1.085 20 T CA -0.722 61.508 62.100 0.218 0.000 1.052 20 T CB 2.676 71.739 68.868 0.325 0.000 1.107 20 T HN 0.921 9.295 8.240 0.392 0.101 0.458 21 L N 3.305 124.629 121.223 0.168 0.000 2.455 21 L HA 0.456 4.946 4.340 0.250 0.000 0.264 21 L C -2.682 174.343 176.870 0.258 0.000 0.968 21 L CA -0.234 54.731 54.840 0.208 0.000 0.827 21 L CB 4.398 46.553 42.059 0.160 0.000 1.317 21 L HN -0.099 8.093 8.230 -0.062 0.000 0.407 22 N N 4.520 123.387 118.700 0.280 0.000 2.514 22 N HA -0.057 4.943 4.740 0.432 0.000 0.277 22 N C -0.290 175.309 175.510 0.149 0.000 1.126 22 N CA 0.434 53.642 53.050 0.262 0.000 0.978 22 N CB 0.585 39.160 38.487 0.146 0.000 1.106 22 N HN 0.313 8.824 8.380 0.218 0.000 0.461 23 N N 2.912 121.691 118.700 0.131 0.000 2.641 23 N HA -0.325 4.580 4.740 0.074 -0.120 0.267 23 N C -2.496 173.053 175.510 0.065 0.000 1.087 23 N CA 0.090 53.188 53.050 0.080 0.000 0.731 23 N CB -0.477 38.047 38.487 0.062 0.000 0.886 23 N HN 0.088 8.569 8.380 0.168 0.000 0.547 24 P HA 0.051 4.501 4.420 0.050 0.000 0.271 24 P C -0.973 176.343 177.300 0.027 0.000 1.216 24 P CA -0.297 62.828 63.100 0.041 0.000 0.776 24 P CB 0.702 32.418 31.700 0.027 0.000 0.881 25 S N 2.505 118.218 115.700 0.022 0.000 2.646 25 S HA 0.086 4.564 4.470 0.014 0.000 0.276 25 S C 1.054 175.655 174.600 0.002 0.000 1.222 25 S CA -1.387 56.820 58.200 0.013 0.000 1.014 25 S CB 1.617 64.824 63.200 0.013 0.000 0.991 25 S HN 0.193 8.519 8.310 0.026 0.000 0.533 26 E N 3.577 123.776 120.200 -0.002 0.000 2.209 26 E HA -0.386 3.957 4.350 -0.012 0.000 0.196 26 E C 1.692 178.282 176.600 -0.016 0.000 0.993 26 E CA 3.693 60.087 56.400 -0.010 0.000 0.819 26 E CB -0.175 29.519 29.700 -0.010 0.000 0.745 26 E HN 0.668 9.029 8.360 0.001 0.000 0.477 27 D N -1.088 119.305 120.400 -0.012 0.000 2.103 27 D HA -0.171 4.456 4.640 -0.020 0.000 0.199 27 D C 2.199 178.486 176.300 -0.022 0.000 0.978 27 D CA 3.520 57.510 54.000 -0.016 0.000 0.829 27 D CB -0.091 40.703 40.800 -0.010 0.000 0.981 27 D HN -0.106 8.233 8.370 -0.006 0.027 0.464 28 E N -0.220 119.972 120.200 -0.014 0.000 2.051 28 E HA -0.223 4.113 4.350 -0.024 0.000 0.192 28 E C 2.387 178.966 176.600 -0.035 0.000 0.991 28 E CA 2.899 59.289 56.400 -0.018 0.000 0.799 28 E CB -0.290 29.412 29.700 0.004 0.000 0.748 28 E HN 0.031 8.387 8.360 -0.006 0.000 0.449 29 R N -1.713 118.771 120.500 -0.026 0.000 2.105 29 R HA -0.324 3.997 4.340 -0.031 0.000 0.239 29 R C 2.530 178.789 176.300 -0.068 0.000 1.135 29 R CA 3.410 59.488 56.100 -0.037 0.000 0.967 29 R CB -0.030 30.257 30.300 -0.022 0.000 0.861 29 R HN 0.220 8.482 8.270 -0.014 0.000 0.442 30 K N -0.655 119.710 120.400 -0.059 0.000 2.103 30 K HA -0.348 3.925 4.320 -0.078 0.000 0.204 30 K C 1.622 178.171 176.600 -0.085 0.000 1.052 30 K CA 3.322 59.567 56.287 -0.069 0.000 0.945 30 K CB -0.244 32.226 32.500 -0.049 0.000 0.722 30 K HN -0.350 7.860 8.250 -0.044 0.014 0.443 31 K N -0.863 119.491 120.400 -0.076 0.000 2.002 31 K HA -0.249 4.030 4.320 -0.068 0.000 0.209 31 K C 1.499 178.026 176.600 -0.122 0.000 1.048 31 K CA 3.058 59.297 56.287 -0.080 0.000 0.930 31 K CB -0.159 32.305 32.500 -0.060 0.000 0.714 31 K HN -0.565 7.560 8.250 -0.063 0.088 0.438 32 I N -4.137 116.338 120.570 -0.160 0.000 2.315 32 I HA -0.369 3.662 4.170 -0.231 0.000 0.248 32 I C 2.387 178.307 176.117 -0.328 0.000 1.117 32 I CA 3.379 64.529 61.300 -0.251 0.000 1.404 32 I CB 0.283 38.077 38.000 -0.343 0.000 1.071 32 I HN -0.464 7.665 8.210 -0.135 0.000 0.419 33 R N -0.169 120.166 120.500 -0.275 0.000 2.189 33 R HA -0.241 3.812 4.340 -0.478 0.000 0.218 33 R C 0.749 176.892 176.300 -0.262 0.000 1.074 33 R CA 2.349 58.260 56.100 -0.316 0.000 0.991 33 R CB 0.062 30.241 30.300 -0.201 0.000 0.883 33 R HN -0.236 7.915 8.270 -0.199 0.000 0.457 34 D N -2.273 118.017 120.400 -0.182 0.000 2.340 34 D HA 0.034 4.600 4.640 -0.122 0.000 0.217 34 D C -0.473 175.765 176.300 -0.105 0.000 1.081 34 D CA -0.789 53.136 54.000 -0.125 0.000 0.842 34 D CB 0.340 41.089 40.800 -0.086 0.000 0.934 34 D HN -0.357 7.754 8.370 -0.169 0.158 0.511 35 L N 0.508 121.656 121.223 -0.126 0.000 2.476 35 L HA -0.002 4.286 4.340 -0.086 0.000 0.264 35 L C -1.395 175.493 176.870 0.030 0.000 1.224 35 L CA -1.016 53.794 54.840 -0.049 0.000 0.821 35 L CB -0.185 41.896 42.059 0.037 0.000 1.101 35 L HN -0.791 7.122 8.230 -0.200 0.197 0.488 36 P HA 0.104 4.529 4.420 0.009 0.000 0.270 36 P C -0.078 177.313 177.300 0.151 0.000 1.242 36 P CA -0.322 62.789 63.100 0.019 0.000 0.768 36 P CB 0.031 31.674 31.700 -0.095 0.000 0.820 37 I N 1.669 122.324 120.570 0.142 0.000 2.394 37 I HA -0.309 4.107 4.170 0.410 0.000 0.251 37 I C 1.726 177.913 176.117 0.116 0.000 1.136 37 I CA 2.715 64.141 61.300 0.211 0.000 1.425 37 I CB -0.489 37.587 38.000 0.127 0.000 1.079 37 I HN 0.078 8.333 8.210 0.075 0.000 0.425 38 S N -0.859 114.856 115.700 0.025 0.000 2.447 38 S HA -0.227 4.248 4.470 0.009 0.000 0.233 38 S C 0.768 175.299 174.600 -0.116 0.000 1.006 38 S CA 2.079 60.267 58.200 -0.020 0.000 0.957 38 S CB -0.439 62.750 63.200 -0.018 0.000 0.773 38 S HN -0.144 8.162 8.310 0.021 0.016 0.507 39 L N -1.975 119.087 121.223 -0.268 0.000 2.217 39 L HA -0.156 3.953 4.340 -0.385 0.000 0.211 39 L C -1.531 174.774 176.870 -0.943 0.000 1.107 39 L CA 1.737 56.187 54.840 -0.650 0.000 0.783 39 L CB 1.161 42.595 42.059 -1.041 0.000 0.919 39 L HN -0.897 7.064 8.230 -0.190 0.156 0.442 40 F N -4.918 114.880 119.950 -0.253 0.000 2.460 40 F HA 0.342 4.778 4.527 -0.289 -0.082 0.341 40 F C -0.413 175.313 175.800 -0.123 0.000 1.130 40 F CA -1.579 56.228 58.000 -0.321 0.000 0.962 40 F CB 1.497 40.081 39.000 -0.693 0.000 1.171 40 F HN -0.744 7.323 8.300 -0.161 0.136 0.436 41 D N 1.955 122.410 120.400 0.092 0.000 2.228 41 D HA -0.312 4.388 4.640 0.100 0.000 0.203 41 D C -1.145 175.285 176.300 0.215 0.000 0.988 41 D CA 3.237 57.312 54.000 0.126 0.000 0.864 41 D CB 0.974 41.844 40.800 0.117 0.000 0.928 41 D HN 0.174 8.584 8.370 0.067 0.000 0.469 42 Y N -4.229 116.080 120.300 0.015 0.000 2.354 42 Y HA 0.133 4.720 4.550 0.061 0.000 0.330 42 Y C -2.914 172.947 175.900 -0.065 0.000 1.011 42 Y CA -1.995 56.107 58.100 0.003 0.000 1.099 42 Y CB 2.363 40.823 38.460 -0.001 0.000 1.179 42 Y HN -0.835 7.502 8.280 0.151 0.034 0.442 43 F N 9.559 129.311 119.950 -0.330 0.000 2.539 43 F HA 0.424 4.564 4.527 -0.645 0.000 0.328 43 F C -2.655 172.874 175.800 -0.451 0.000 1.148 43 F CA -2.571 55.143 58.000 -0.476 0.000 0.940 43 F CB 3.614 42.455 39.000 -0.266 0.000 1.194 43 F HN -0.053 8.391 8.300 0.239 0.000 0.438 44 I N 7.172 127.665 120.570 -0.128 0.000 2.500 44 I HA 0.546 4.832 4.170 -0.035 -0.137 0.286 44 I C -3.011 173.135 176.117 0.048 0.000 1.063 44 I CA -1.554 59.698 61.300 -0.079 0.000 1.062 44 I CB 3.554 41.489 38.000 -0.108 0.000 1.223 44 I HN 0.881 9.019 8.210 -0.120 0.000 0.435 45 V N 7.892 127.817 119.914 0.018 0.000 2.604 45 V HA 0.294 4.446 4.120 0.053 0.000 0.305 45 V C -2.043 174.051 176.094 -0.001 0.000 1.043 45 V CA -1.614 60.714 62.300 0.048 0.000 0.888 45 V CB 2.702 34.572 31.823 0.078 0.000 0.995 45 V HN 0.604 8.771 8.190 -0.039 0.000 0.429 46 G N 3.853 112.641 108.800 -0.021 0.000 2.591 46 G HA2 0.487 4.582 3.960 -0.018 0.000 0.306 46 G HA3 0.487 4.597 3.960 -0.024 -0.165 0.306 46 G C -3.368 171.506 174.900 -0.042 0.000 1.334 46 G CA -1.184 43.900 45.100 -0.026 0.000 0.981 46 G HN 0.127 8.386 8.290 -0.052 0.000 0.491 47 E N 3.267 123.449 120.200 -0.030 0.000 2.175 47 E HA 0.323 4.646 4.350 -0.045 0.000 0.278 47 E C -2.092 174.501 176.600 -0.012 0.000 0.969 47 E CA -1.418 54.966 56.400 -0.027 0.000 0.796 47 E CB 3.026 32.716 29.700 -0.017 0.000 1.104 47 E HN 0.047 8.287 8.360 -0.023 0.106 0.395 48 E N 6.778 126.984 120.200 0.010 0.000 2.141 48 E HA 0.286 4.645 4.350 0.014 0.000 0.259 48 E C -1.521 175.111 176.600 0.054 0.000 0.883 48 E CA -1.434 54.990 56.400 0.040 0.000 0.744 48 E CB 2.320 32.076 29.700 0.093 0.000 1.150 48 E HN 0.032 8.393 8.360 0.002 0.000 0.420 49 G N 5.188 114.005 108.800 0.027 0.000 4.101 49 G HA2 0.191 4.172 3.960 0.034 0.000 0.262 49 G HA3 0.191 4.167 3.960 0.026 0.000 0.262 49 G C -0.836 174.071 174.900 0.012 0.000 1.181 49 G CA 0.522 45.638 45.100 0.026 0.000 0.640 49 G HN 0.354 8.653 8.290 0.014 0.000 0.467 50 N N 1.279 119.983 118.700 0.007 0.000 2.389 50 N HA 0.050 4.791 4.740 0.001 0.000 0.260 50 N C -1.126 174.384 175.510 -0.000 0.000 1.191 50 N CA 0.471 53.521 53.050 0.001 0.000 0.885 50 N CB 0.536 39.021 38.487 -0.004 0.000 1.162 50 N HN 0.194 8.579 8.380 0.009 0.000 0.512 51 E N -0.219 119.983 120.200 0.003 0.000 2.255 51 E HA 0.186 4.535 4.350 -0.002 0.000 0.256 51 E C -1.396 175.206 176.600 0.003 0.000 0.887 51 E CA -0.596 55.805 56.400 0.001 0.000 0.782 51 E CB 1.499 31.198 29.700 -0.002 0.000 1.214 51 E HN -0.259 8.031 8.360 0.007 0.075 0.417 52 E N 5.288 125.489 120.200 0.001 0.000 2.392 52 E HA -0.253 4.099 4.350 0.003 0.000 0.264 52 E C 1.010 177.611 176.600 0.002 0.000 1.024 52 E CA 1.174 57.575 56.400 0.002 0.000 0.903 52 E CB 0.330 30.030 29.700 0.001 0.000 0.963 52 E HN 0.535 8.894 8.360 -0.000 0.000 0.432 53 G N 5.026 113.828 108.800 0.004 0.000 2.241 53 G HA2 -0.373 3.590 3.960 0.004 0.000 0.244 53 G HA3 -0.373 3.589 3.960 0.002 0.000 0.244 53 G C -1.020 173.884 174.900 0.005 0.000 0.998 53 G CA -0.205 44.898 45.100 0.004 0.000 0.621 53 G HN 0.384 8.676 8.290 0.004 0.000 0.519 54 R N 1.514 122.017 120.500 0.006 0.000 2.787 54 R HA 0.345 4.690 4.340 0.009 0.000 0.271 54 R C -0.929 175.381 176.300 0.016 0.000 0.993 54 R CA -0.836 55.269 56.100 0.009 0.000 0.993 54 R CB 2.304 32.607 30.300 0.005 0.000 1.155 54 R HN -0.522 7.652 8.270 0.006 0.099 0.486 55 T N 2.439 117.007 114.554 0.023 0.000 2.882 55 T HA 0.324 4.690 4.350 0.027 0.000 0.287 55 T C -0.896 173.833 174.700 0.049 0.000 1.014 55 T CA -2.624 59.496 62.100 0.033 0.000 1.049 55 T CB -0.405 68.485 68.868 0.037 0.000 1.001 55 T HN 0.091 8.344 8.240 0.021 0.000 0.525 56 P HA -0.095 4.473 4.420 0.069 -0.107 0.273 56 P C -1.985 175.393 177.300 0.131 0.000 1.250 56 P CA -0.455 62.687 63.100 0.071 0.000 0.793 56 P CB 1.359 33.084 31.700 0.043 0.000 1.011 57 H N -0.705 118.375 119.070 0.018 0.000 2.865 57 H HA 0.362 5.045 4.556 0.039 -0.104 0.362 57 H C -2.091 173.257 175.328 0.034 0.000 1.114 57 H CA -0.990 55.075 56.048 0.028 0.000 1.208 57 H CB 3.883 33.657 29.762 0.020 0.000 1.727 57 H HN 0.081 8.439 8.280 0.130 0.000 0.534 58 L N 4.459 125.331 121.223 -0.586 0.000 2.289 58 L HA 0.199 4.395 4.340 -0.240 0.000 0.285 58 L C -2.041 174.438 176.870 -0.651 0.000 1.049 58 L CA -0.651 53.944 54.840 -0.409 0.000 0.804 58 L CB 2.222 44.229 42.059 -0.088 0.000 1.195 58 L HN 0.610 8.558 8.230 -0.470 0.000 0.428 59 Q N 6.170 125.749 119.800 -0.369 0.000 2.334 59 Q HA 0.658 4.972 4.340 -0.332 -0.173 0.249 59 Q C -1.821 173.989 176.000 -0.317 0.000 0.909 59 Q CA -0.991 54.637 55.803 -0.293 0.000 0.823 59 Q CB 3.587 32.290 28.738 -0.059 0.000 1.353 59 Q HN 0.042 8.169 8.270 -0.238 0.000 0.433 60 G N 4.492 112.850 108.800 -0.736 0.000 2.682 60 G HA2 0.721 4.577 3.960 -0.173 0.000 0.290 60 G HA3 0.721 4.372 3.960 -0.577 -0.038 0.290 60 G C -3.712 170.869 174.900 -0.531 0.000 1.425 60 G CA -0.337 44.408 45.100 -0.592 0.000 0.807 60 G HN 0.031 7.658 8.290 -1.105 0.000 0.482 61 F N -0.442 119.383 119.950 -0.207 0.000 2.565 61 F HA 0.500 5.002 4.527 -0.042 0.000 0.313 61 F C -3.316 172.471 175.800 -0.022 0.000 1.091 61 F CA -2.736 55.224 58.000 -0.065 0.000 0.915 61 F CB 4.263 43.226 39.000 -0.062 0.000 1.208 61 F HN 0.824 9.170 8.300 0.077 0.000 0.453 62 A N 5.814 128.136 122.820 -0.830 0.000 2.381 62 A HA 0.571 4.323 4.320 -1.210 -0.158 0.299 62 A C -2.360 174.618 177.584 -1.010 0.000 1.049 62 A CA -1.740 49.610 52.037 -1.144 0.000 0.715 62 A CB 3.212 21.355 19.000 -1.427 0.000 1.222 62 A HN 0.570 8.528 8.150 -0.320 0.000 0.428 63 N N 3.959 122.181 118.700 -0.797 0.000 2.420 63 N HA 0.264 5.087 4.740 -0.031 -0.102 0.249 63 N C -1.128 174.446 175.510 0.107 0.000 1.033 63 N CA -1.363 51.583 53.050 -0.173 0.000 0.944 63 N CB 1.663 40.185 38.487 0.058 0.000 1.113 63 N HN 0.337 8.124 8.380 -0.799 0.113 0.502 64 F N 4.318 124.415 119.950 0.245 0.000 2.504 64 F HA -0.222 4.489 4.527 0.306 0.000 0.369 64 F C 0.571 176.455 175.800 0.140 0.000 1.082 64 F CA 1.827 59.985 58.000 0.263 0.000 1.216 64 F CB 0.480 39.679 39.000 0.332 0.000 1.108 64 F HN 0.142 8.693 8.300 0.563 0.086 0.554 65 V N 4.199 124.235 119.914 0.203 0.000 2.594 65 V HA -0.316 3.880 4.120 0.127 0.000 0.253 65 V C 0.033 176.230 176.094 0.172 0.000 1.069 65 V CA 2.202 64.584 62.300 0.136 0.000 1.082 65 V CB -0.283 31.560 31.823 0.035 0.000 0.680 65 V HN 0.071 8.277 8.190 0.027 0.000 0.469 66 K N -2.719 117.829 120.400 0.247 0.000 2.208 66 K HA 0.319 4.710 4.320 0.119 0.000 0.241 66 K C -1.586 175.101 176.600 0.145 0.000 1.087 66 K CA -1.940 54.441 56.287 0.157 0.000 0.883 66 K CB 1.734 34.294 32.500 0.101 0.000 1.360 66 K HN -0.621 7.829 8.250 0.396 0.037 0.496 67 K N 0.245 120.674 120.400 0.048 0.000 2.276 67 K HA -0.014 4.507 4.320 0.088 -0.149 0.285 67 K C -0.521 176.019 176.600 -0.101 0.000 1.062 67 K CA -0.589 55.707 56.287 0.014 0.000 0.918 67 K CB -0.010 32.483 32.500 -0.013 0.000 1.055 67 K HN 0.099 8.365 8.250 0.027 0.000 0.477 68 Q N 3.156 122.882 119.800 -0.123 0.000 2.421 68 Q HA 0.450 4.589 4.340 -0.336 0.000 0.280 68 Q C -1.182 174.738 176.000 -0.133 0.000 1.085 68 Q CA -1.922 53.679 55.803 -0.337 0.000 0.807 68 Q CB 4.355 32.552 28.738 -0.901 0.000 1.405 68 Q HN 0.137 8.440 8.270 0.055 0.000 0.419 69 T N -1.841 112.567 114.554 -0.243 0.000 2.862 69 T HA 0.208 4.658 4.350 0.167 0.000 0.276 69 T C 0.852 175.303 174.700 -0.415 0.000 0.974 69 T CA -1.429 60.607 62.100 -0.105 0.000 0.966 69 T CB 1.681 70.503 68.868 -0.077 0.000 1.072 69 T HN 0.026 8.059 8.240 -0.345 0.000 0.538 70 F N 2.297 122.001 119.950 -0.409 0.000 2.075 70 F HA -0.322 3.298 4.527 -1.512 0.000 0.297 70 F C 0.792 176.346 175.800 -0.410 0.000 1.113 70 F CA 4.381 61.984 58.000 -0.662 0.000 1.218 70 F CB 0.314 39.226 39.000 -0.147 0.000 0.984 70 F HN 0.318 8.743 8.300 0.208 0.000 0.472 71 N N -1.630 116.796 118.700 -0.456 0.000 2.120 71 N HA -0.258 4.013 4.740 -0.782 0.000 0.188 71 N C 2.028 177.284 175.510 -0.422 0.000 1.024 71 N CA 2.990 55.748 53.050 -0.487 0.000 0.852 71 N CB -0.661 37.734 38.487 -0.154 0.000 1.003 71 N HN -0.017 8.353 8.380 -0.017 0.000 0.424 72 K N -0.143 120.018 120.400 -0.398 0.000 2.026 72 K HA -0.161 3.918 4.320 -0.402 0.000 0.208 72 K C 2.294 178.622 176.600 -0.453 0.000 1.048 72 K CA 2.080 58.089 56.287 -0.464 0.000 0.929 72 K CB 0.185 32.365 32.500 -0.533 0.000 0.713 72 K HN -0.471 7.567 8.250 -0.353 0.000 0.439 73 V N -0.388 119.232 119.914 -0.489 0.000 2.546 73 V HA -0.414 3.734 4.120 0.048 0.000 0.254 73 V C 1.223 177.375 176.094 0.096 0.000 1.076 73 V CA 4.127 66.302 62.300 -0.208 0.000 1.087 73 V CB -0.767 30.679 31.823 -0.628 0.000 0.674 73 V HN 0.402 8.100 8.190 -0.629 0.116 0.470 74 K N -2.001 118.293 120.400 -0.176 0.000 2.442 74 K HA -0.243 4.013 4.320 -0.108 0.000 0.198 74 K C 1.596 178.243 176.600 0.078 0.000 1.044 74 K CA 2.276 58.488 56.287 -0.126 0.000 0.948 74 K CB -0.965 31.343 32.500 -0.321 0.000 0.762 74 K HN -0.682 7.178 8.250 -0.396 0.152 0.472 75 W N -1.690 119.508 121.300 -0.169 0.000 2.465 75 W HA -0.236 4.325 4.660 -0.166 0.000 0.268 75 W C 0.564 176.990 176.519 -0.155 0.000 1.242 75 W CA 1.428 58.664 57.345 -0.182 0.000 1.248 75 W CB -1.136 28.175 29.460 -0.248 0.000 1.118 75 W HN 0.313 8.529 8.180 0.396 0.201 0.587 76 Y N -0.836 119.372 120.300 -0.154 0.000 2.576 76 Y HA -0.003 4.274 4.550 -0.454 0.000 0.282 76 Y C 1.705 177.527 175.900 -0.131 0.000 1.139 76 Y CA 1.343 59.256 58.100 -0.311 0.000 1.265 76 Y CB 1.994 40.315 38.460 -0.232 0.000 1.376 76 Y HN -0.605 7.767 8.280 0.411 0.155 0.511 77 L N -4.613 116.692 121.223 0.136 0.000 2.465 77 L HA -0.194 4.083 4.340 -0.104 0.000 0.224 77 L C -0.128 176.747 176.870 0.008 0.000 1.145 77 L CA 0.991 55.834 54.840 0.005 0.000 0.834 77 L CB -0.152 41.933 42.059 0.044 0.000 0.944 77 L HN -0.543 7.835 8.230 0.247 0.000 0.451 78 G N -3.182 105.627 108.800 0.016 0.000 2.825 78 G HA2 -0.357 3.693 3.960 -0.005 0.000 0.684 78 G HA3 -0.357 3.606 3.960 0.005 0.000 0.684 78 G C -0.289 174.613 174.900 0.003 0.000 1.528 78 G CA -0.178 44.924 45.100 0.003 0.000 0.963 78 G HN -0.741 7.431 8.290 0.038 0.140 0.577 79 A N 1.074 123.894 122.820 0.000 0.000 2.016 79 A HA -0.180 4.132 4.320 -0.014 0.000 0.217 79 A C 1.166 178.794 177.584 0.074 0.000 1.162 79 A CA 1.390 53.437 52.037 0.016 0.000 0.662 79 A CB -0.157 18.850 19.000 0.012 0.000 0.812 79 A HN 0.418 8.567 8.150 -0.002 0.000 0.450 80 R N -2.577 117.963 120.500 0.067 0.000 2.103 80 R HA -0.257 4.137 4.340 0.089 0.000 0.242 80 R C -0.663 175.715 176.300 0.130 0.000 1.142 80 R CA 2.076 58.228 56.100 0.087 0.000 0.960 80 R CB -0.171 30.167 30.300 0.063 0.000 0.858 80 R HN 0.138 8.410 8.270 0.044 0.025 0.439 81 C N -2.960 116.421 119.300 0.135 0.000 2.369 81 C HA -0.069 4.520 4.460 0.215 0.000 0.358 81 C C -0.765 174.379 174.990 0.258 0.000 1.274 81 C CA -0.041 59.098 59.018 0.200 0.000 1.935 81 C CB 1.186 29.042 27.740 0.193 0.000 2.431 81 C HN -0.653 7.630 8.230 0.099 0.006 0.545 82 H N 5.629 124.829 119.070 0.217 0.000 2.848 82 H HA 0.005 4.718 4.556 0.262 0.000 0.317 82 H C -0.780 174.737 175.328 0.316 0.000 1.046 82 H CA 1.091 57.291 56.048 0.253 0.000 1.470 82 H CB 0.818 30.710 29.762 0.217 0.000 1.483 82 H HN -0.042 8.471 8.280 0.389 0.000 0.548 83 I N 1.021 121.643 120.570 0.086 0.000 2.562 83 I HA 0.829 5.392 4.170 0.373 -0.169 0.301 83 I C -1.551 174.763 176.117 0.329 0.000 1.003 83 I CA -2.215 59.266 61.300 0.302 0.000 1.127 83 I CB 3.355 41.556 38.000 0.335 0.000 1.304 83 I HN 0.007 8.180 8.210 -0.061 0.000 0.446 84 E N 2.989 123.461 120.200 0.453 0.000 2.433 84 E HA 0.259 4.848 4.350 0.399 0.000 0.278 84 E C -1.841 174.905 176.600 0.243 0.000 0.976 84 E CA -2.007 54.604 56.400 0.350 0.000 0.793 84 E CB 4.718 34.532 29.700 0.191 0.000 1.311 84 E HN 0.319 8.967 8.360 0.480 0.000 0.460 85 K N 0.678 121.021 120.400 -0.095 0.000 2.322 85 K HA -0.054 3.820 4.320 -0.743 0.000 0.283 85 K C -0.634 175.780 176.600 -0.311 0.000 1.042 85 K CA 0.267 56.275 56.287 -0.465 0.000 0.958 85 K CB 0.304 32.446 32.500 -0.596 0.000 0.984 85 K HN 0.199 8.422 8.250 -0.046 0.000 0.473 86 A N 4.933 127.547 122.820 -0.344 0.000 2.279 86 A HA 0.164 4.248 4.320 -0.394 0.000 0.303 86 A C -1.606 175.733 177.584 -0.409 0.000 1.108 86 A CA -0.369 51.411 52.037 -0.427 0.000 0.830 86 A CB 1.214 19.771 19.000 -0.738 0.000 1.106 86 A HN 0.325 8.262 8.150 -0.354 0.000 0.493 87 K N 1.863 122.026 120.400 -0.396 0.000 2.523 87 K HA 0.136 4.296 4.320 -0.266 0.000 0.257 87 K C -1.186 175.260 176.600 -0.257 0.000 0.932 87 K CA -0.874 55.240 56.287 -0.288 0.000 0.812 87 K CB 1.991 34.355 32.500 -0.227 0.000 1.326 87 K HN -0.127 7.853 8.250 -0.451 0.000 0.433 88 G N 0.963 109.654 108.800 -0.181 0.000 2.353 88 G HA2 -0.177 3.725 3.960 -0.096 0.000 0.615 88 G HA3 -0.177 3.698 3.960 -0.141 0.000 0.615 88 G C -2.284 172.560 174.900 -0.092 0.000 1.280 88 G CA -0.753 44.270 45.100 -0.128 0.000 1.000 88 G HN 0.175 8.369 8.290 -0.160 0.000 0.516 89 T N -5.567 108.956 114.554 -0.052 0.000 2.824 89 T HA 0.219 4.559 4.350 -0.016 0.000 0.277 89 T C 0.992 175.694 174.700 0.003 0.000 0.975 89 T CA -2.037 60.051 62.100 -0.020 0.000 0.966 89 T CB 2.124 70.985 68.868 -0.012 0.000 1.054 89 T HN -0.186 8.025 8.240 -0.047 0.000 0.533 90 D N -0.058 120.350 120.400 0.014 0.000 2.133 90 D HA -0.384 4.371 4.640 0.084 -0.065 0.195 90 D C 1.598 177.925 176.300 0.044 0.000 0.997 90 D CA 3.455 57.465 54.000 0.017 0.000 0.840 90 D CB -0.610 40.147 40.800 -0.072 0.000 0.947 90 D HN 0.474 8.845 8.370 0.003 0.000 0.452 91 Q N -0.643 119.172 119.800 0.026 0.000 2.119 91 Q HA -0.233 4.139 4.340 0.053 0.000 0.201 91 Q C 2.636 178.675 176.000 0.065 0.000 0.972 91 Q CA 2.577 58.406 55.803 0.043 0.000 0.847 91 Q CB -0.661 28.092 28.738 0.024 0.000 0.903 91 Q HN -0.290 7.975 8.270 0.009 0.009 0.433 92 Q N 0.052 119.876 119.800 0.040 0.000 2.084 92 Q HA -0.304 4.068 4.340 0.054 0.000 0.202 92 Q C 2.589 178.627 176.000 0.064 0.000 0.978 92 Q CA 3.410 59.234 55.803 0.035 0.000 0.844 92 Q CB -0.132 28.593 28.738 -0.022 0.000 0.898 92 Q HN -0.544 7.643 8.270 0.021 0.096 0.426 93 N N -0.330 118.400 118.700 0.049 0.000 2.173 93 N HA -0.245 4.464 4.740 -0.051 0.000 0.184 93 N C 1.603 177.284 175.510 0.286 0.000 1.025 93 N CA 3.538 56.633 53.050 0.074 0.000 0.852 93 N CB 0.259 38.749 38.487 0.005 0.000 0.998 93 N HN -0.092 8.315 8.380 0.044 0.000 0.427 94 K N 1.230 121.827 120.400 0.328 0.000 2.057 94 K HA -0.299 4.284 4.320 0.438 0.000 0.207 94 K C 2.501 179.228 176.600 0.212 0.000 1.049 94 K CA 3.336 59.825 56.287 0.336 0.000 0.931 94 K CB 0.004 32.669 32.500 0.275 0.000 0.714 94 K HN 0.081 8.498 8.250 0.279 0.000 0.440 95 E N -2.009 118.288 120.200 0.162 0.000 2.107 95 E HA -0.306 4.097 4.350 0.089 0.000 0.191 95 E C 2.116 178.786 176.600 0.116 0.000 0.982 95 E CA 2.790 59.258 56.400 0.112 0.000 0.809 95 E CB -0.036 29.714 29.700 0.084 0.000 0.756 95 E HN 0.023 8.360 8.360 0.154 0.115 0.459 96 Y N 0.757 121.075 120.300 0.031 0.000 2.128 96 Y HA -0.353 4.200 4.550 0.005 0.000 0.284 96 Y C 2.251 178.162 175.900 0.017 0.000 1.154 96 Y CA 3.203 61.310 58.100 0.011 0.000 1.149 96 Y CB -0.008 38.443 38.460 -0.015 0.000 0.976 96 Y HN -0.489 7.951 8.280 0.266 0.000 0.505 97 C N -2.549 116.873 119.300 0.203 0.000 2.435 97 C HA -0.196 4.289 4.460 0.041 0.000 0.279 97 C C 1.930 176.919 174.990 -0.002 0.000 1.321 97 C CA 2.523 61.596 59.018 0.092 0.000 1.752 97 C CB -0.871 26.960 27.740 0.151 0.000 1.959 97 C HN -0.248 8.168 8.230 0.310 0.000 0.500 98 S N -0.081 115.635 115.700 0.026 0.000 2.522 98 S HA -0.173 4.300 4.470 0.006 0.000 0.227 98 S C 1.456 176.036 174.600 -0.033 0.000 0.986 98 S CA 1.823 60.027 58.200 0.008 0.000 0.929 98 S CB -1.058 62.165 63.200 0.037 0.000 0.769 98 S HN -0.397 7.853 8.310 0.073 0.104 0.529 99 K N 2.034 122.385 120.400 -0.081 0.000 2.281 99 K HA -0.236 4.044 4.320 -0.068 0.000 0.203 99 K C 0.974 177.512 176.600 -0.103 0.000 1.046 99 K CA 2.529 58.749 56.287 -0.111 0.000 0.938 99 K CB -0.117 32.258 32.500 -0.208 0.000 0.737 99 K HN -0.186 7.822 8.250 -0.094 0.186 0.458 100 E N -3.516 116.624 120.200 -0.101 0.000 2.347 100 E HA -0.133 4.174 4.350 -0.071 0.000 0.196 100 E C 0.756 177.333 176.600 -0.038 0.000 1.008 100 E CA 0.314 56.674 56.400 -0.067 0.000 0.852 100 E CB 0.324 29.992 29.700 -0.054 0.000 0.783 100 E HN -0.682 7.565 8.360 -0.109 0.047 0.505 101 G N -0.987 107.794 108.800 -0.032 0.000 2.179 101 G HA2 -0.400 3.551 3.960 -0.015 0.000 0.260 101 G HA3 -0.400 3.549 3.960 -0.018 0.000 0.260 101 G C -0.892 174.001 174.900 -0.013 0.000 0.977 101 G CA 0.512 45.601 45.100 -0.019 0.000 0.641 101 G HN 0.238 8.324 8.290 -0.037 0.181 0.533 102 N N -0.486 118.205 118.700 -0.015 0.000 2.410 102 N HA 0.262 4.997 4.740 -0.009 0.000 0.287 102 N C -1.681 173.821 175.510 -0.012 0.000 1.044 102 N CA -0.690 52.354 53.050 -0.011 0.000 0.881 102 N CB 2.236 40.717 38.487 -0.011 0.000 1.405 102 N HN -0.407 7.873 8.380 -0.021 0.088 0.490 103 L N 4.717 125.934 121.223 -0.009 0.000 2.289 103 L HA 0.161 4.496 4.340 -0.007 0.000 0.285 103 L C -0.674 176.183 176.870 -0.020 0.000 1.049 103 L CA -0.389 54.446 54.840 -0.009 0.000 0.804 103 L CB 0.500 42.559 42.059 0.000 0.000 1.195 103 L HN 0.473 8.698 8.230 -0.007 0.000 0.428 104 L N 6.606 127.812 121.223 -0.028 0.000 2.408 104 L HA 0.189 4.506 4.340 -0.038 0.000 0.215 104 L C -1.535 175.291 176.870 -0.074 0.000 1.081 104 L CA 0.312 55.126 54.840 -0.043 0.000 0.840 104 L CB 2.094 44.133 42.059 -0.034 0.000 1.002 104 L HN 0.737 8.837 8.230 -0.024 0.116 0.468 105 M N -4.964 114.586 119.600 -0.085 0.000 2.373 105 M HA 0.190 4.599 4.480 -0.118 0.000 0.290 105 M C -3.012 173.229 176.300 -0.097 0.000 1.143 105 M CA 0.644 55.862 55.300 -0.137 0.000 0.949 105 M CB 3.400 35.833 32.600 -0.278 0.000 1.756 105 M HN -0.462 7.793 8.290 -0.058 0.000 0.494 106 E N 7.898 128.057 120.200 -0.067 0.000 2.279 106 E HA 0.374 4.738 4.350 0.024 0.000 0.252 106 E C -1.745 174.865 176.600 0.018 0.000 0.894 106 E CA -0.554 55.847 56.400 0.002 0.000 0.785 106 E CB 2.008 31.725 29.700 0.028 0.000 1.237 106 E HN 0.492 8.806 8.360 -0.078 0.000 0.418 107 C N 3.782 123.118 119.300 0.060 0.000 3.336 107 C HA 0.379 4.891 4.460 0.087 0.000 0.339 107 C C -0.794 174.328 174.990 0.220 0.000 1.468 107 C CA -0.386 58.692 59.018 0.100 0.000 1.287 107 C CB 3.651 31.418 27.740 0.046 0.000 1.682 107 C HN 0.478 8.752 8.230 0.073 0.000 0.451 108 G N 0.756 109.681 108.800 0.209 0.000 2.796 108 G HA2 -0.280 3.812 3.960 0.196 0.000 0.226 108 G HA3 -0.280 4.003 3.960 0.363 -0.106 0.226 108 G C -2.228 172.820 174.900 0.247 0.000 1.381 108 G CA -0.210 45.050 45.100 0.266 0.000 0.867 108 G HN 0.077 8.458 8.290 0.150 0.000 0.552 109 A N -0.871 122.061 122.820 0.187 0.000 2.299 109 A HA 0.568 4.903 4.320 0.026 0.000 0.332 109 A C -2.257 175.179 177.584 -0.248 0.000 1.131 109 A CA -3.098 48.952 52.037 0.021 0.000 0.844 109 A CB 1.537 20.546 19.000 0.016 0.000 1.251 109 A HN 0.329 8.502 8.150 0.215 0.106 0.486 110 P HA -0.083 3.747 4.420 -0.982 0.000 0.259 110 P C -1.472 175.629 177.300 -0.331 0.000 1.635 110 P CA -0.392 62.407 63.100 -0.501 0.000 1.199 110 P CB -1.279 30.282 31.700 -0.232 0.000 1.850 111 R N 3.934 124.217 120.500 -0.362 0.000 2.351 111 R HA 0.003 4.323 4.340 -0.033 0.000 0.318 111 R C -0.837 175.462 176.300 -0.002 0.000 1.055 111 R CA -0.455 55.610 56.100 -0.059 0.000 0.968 111 R CB 0.070 30.437 30.300 0.112 0.000 0.974 111 R HN -0.118 7.700 8.270 -0.709 0.026 0.439 112 S N 1.541 117.245 115.700 0.006 0.000 2.648 112 S HA 0.175 4.731 4.470 0.026 -0.071 0.305 112 S C -0.710 173.909 174.600 0.032 0.000 1.094 112 S CA -1.211 56.998 58.200 0.016 0.000 0.983 112 S CB 2.626 65.822 63.200 -0.006 0.000 1.101 112 S HN 0.046 8.357 8.310 0.001 0.000 0.514 113 Q N 1.160 120.974 119.800 0.023 0.000 2.260 113 Q HA 0.132 4.493 4.340 0.036 0.000 0.238 113 Q C -0.218 175.791 176.000 0.014 0.000 0.948 113 Q CA 0.271 56.087 55.803 0.021 0.000 0.895 113 Q CB 1.127 29.868 28.738 0.005 0.000 1.218 113 Q HN 0.163 8.441 8.270 0.013 0.000 0.470 114 G N -0.462 108.348 108.800 0.016 0.000 2.701 114 G HA2 0.306 4.271 3.960 0.008 0.000 0.300 114 G HA3 0.306 4.275 3.960 0.015 0.000 0.300 114 G C -1.789 173.118 174.900 0.011 0.000 1.410 114 G CA -0.009 45.098 45.100 0.012 0.000 1.014 114 G HN 0.033 8.336 8.290 0.022 0.000 0.509 115 Q N 0.756 120.560 119.800 0.007 0.000 2.106 115 Q HA -0.022 4.323 4.340 0.008 0.000 0.156 115 Q C -0.787 175.215 176.000 0.003 0.000 0.650 115 Q CA -0.127 55.680 55.803 0.006 0.000 0.897 115 Q CB 1.210 29.950 28.738 0.003 0.000 1.128 115 Q HN 0.173 8.446 8.270 0.005 0.000 0.316 116 R N 0.000 120.501 120.500 0.001 0.000 2.786 116 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 116 R CA 0.000 56.100 56.100 0.000 0.000 0.921 116 R CB 0.000 30.301 30.300 0.001 0.000 0.687 116 R HN 0.000 8.270 8.270 0.000 0.000 0.535