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 2gsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGREE DPHEGKIWFH GKISKQEAYN LLMTVGQVCS FLVRPSDNTP DATA SEQUENCE GDYSLYFRTN ENIQRFKICP TPNNQFMMGG RYYNSIGDII DHYRKEQIVE DATA SEQUENCE GYYLKEPVPM QDQSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 2.432 118.133 115.700 0.002 0.000 2.400 2 S HA -0.166 4.305 4.470 0.002 0.000 0.234 2 S C 1.238 175.839 174.600 0.002 0.000 1.049 2 S CA 1.500 59.702 58.200 0.002 0.000 1.039 2 S CB 0.345 63.546 63.200 0.002 0.000 0.856 2 S HN 0.113 8.424 8.310 0.002 0.000 0.465 3 S N -0.107 115.594 115.700 0.002 0.000 3.491 3 S HA -0.172 4.299 4.470 0.002 0.000 0.371 3 S C -0.443 174.158 174.600 0.002 0.000 0.980 3 S CA 0.611 58.812 58.200 0.002 0.000 1.204 3 S CB -0.356 62.845 63.200 0.002 0.000 0.915 3 S HN -0.145 8.148 8.310 0.002 0.018 0.482 4 G N 0.407 109.208 108.800 0.002 0.000 2.321 4 G HA2 -0.066 3.895 3.960 0.002 0.000 0.298 4 G HA3 -0.066 3.895 3.960 0.002 0.000 0.298 4 G C -2.376 172.525 174.900 0.002 0.000 1.385 4 G CA -0.057 45.044 45.100 0.002 0.000 0.856 4 G HN -0.310 7.980 8.290 0.002 0.001 0.584 5 S N -0.747 114.954 115.700 0.002 0.000 2.767 5 S HA 0.409 4.880 4.470 0.002 0.000 0.300 5 S C -0.839 173.762 174.600 0.003 0.000 1.123 5 S CA 0.045 58.247 58.200 0.002 0.000 0.992 5 S CB 1.315 64.516 63.200 0.001 0.000 1.138 5 S HN -0.095 8.216 8.310 0.002 0.000 0.550 6 S N -0.479 115.223 115.700 0.003 0.000 2.580 6 S HA 0.226 4.698 4.470 0.004 0.000 0.281 6 S C -0.594 174.007 174.600 0.003 0.000 1.129 6 S CA 0.508 58.711 58.200 0.003 0.000 0.862 6 S CB 0.504 63.706 63.200 0.004 0.000 1.090 6 S HN 0.241 8.553 8.310 0.002 0.000 0.451 7 G N 4.462 113.264 108.800 0.004 0.000 2.882 7 G HA2 -0.176 3.787 3.960 0.004 0.000 0.198 7 G HA3 -0.176 3.786 3.960 0.003 0.000 0.198 7 G C -0.698 174.204 174.900 0.004 0.000 1.977 7 G CA -0.093 45.010 45.100 0.004 0.000 1.541 7 G HN 0.253 8.546 8.290 0.005 0.000 0.567 8 R N 3.702 124.204 120.500 0.003 0.000 2.215 8 R HA 0.153 4.495 4.340 0.003 0.000 0.337 8 R C -0.815 175.487 176.300 0.002 0.000 1.010 8 R CA -0.361 55.741 56.100 0.002 0.000 0.871 8 R CB -0.342 29.958 30.300 0.001 0.000 1.134 8 R HN 0.063 8.335 8.270 0.002 0.000 0.477 9 E N 2.980 123.182 120.200 0.003 0.000 2.416 9 E HA 0.227 4.578 4.350 0.000 0.000 0.273 9 E C -0.987 175.615 176.600 0.002 0.000 0.935 9 E CA -1.244 55.157 56.400 0.002 0.000 0.784 9 E CB 2.883 32.585 29.700 0.004 0.000 1.301 9 E HN 0.156 8.518 8.360 0.004 0.000 0.454 10 E N 0.722 120.922 120.200 -0.000 0.000 2.256 10 E HA 0.237 4.588 4.350 0.002 0.000 0.267 10 E C -1.194 175.404 176.600 -0.004 0.000 0.892 10 E CA -1.090 55.309 56.400 -0.002 0.000 0.775 10 E CB 1.385 31.080 29.700 -0.008 0.000 1.207 10 E HN 0.206 8.565 8.360 -0.002 0.000 0.420 11 D N 2.475 122.873 120.400 -0.004 0.000 2.229 11 D HA 0.342 4.981 4.640 -0.003 0.000 0.249 11 D C -0.823 175.461 176.300 -0.027 0.000 1.027 11 D CA -1.902 52.094 54.000 -0.007 0.000 0.923 11 D CB 1.473 42.272 40.800 -0.001 0.000 1.174 11 D HN 0.103 8.474 8.370 0.000 0.000 0.443 12 P HA -0.094 4.289 4.420 -0.061 0.000 0.216 12 P C 1.278 178.512 177.300 -0.110 0.000 1.153 12 P CA 1.537 64.602 63.100 -0.059 0.000 0.844 12 P CB 0.599 32.271 31.700 -0.046 0.000 0.787 13 H N -0.075 118.865 119.070 -0.217 0.000 2.421 13 H HA -0.130 4.205 4.556 -0.368 0.000 0.298 13 H C 2.055 177.002 175.328 -0.635 0.000 1.087 13 H CA 2.657 58.456 56.048 -0.414 0.000 1.330 13 H CB 0.120 29.635 29.762 -0.412 0.000 1.388 13 H HN 0.219 8.504 8.280 0.009 0.000 0.526 14 E N -4.585 115.491 120.200 -0.207 0.000 2.502 14 E HA -0.069 4.318 4.350 0.061 0.000 0.194 14 E C 0.667 177.253 176.600 -0.023 0.000 1.062 14 E CA 0.210 56.585 56.400 -0.042 0.000 0.867 14 E CB -0.410 29.325 29.700 0.058 0.000 0.888 14 E HN 0.187 8.461 8.360 -0.111 0.019 0.510 15 G N -1.627 107.100 108.800 -0.121 0.000 2.921 15 G HA2 0.057 3.964 3.960 -0.088 0.000 0.213 15 G HA3 0.057 3.951 3.960 -0.110 0.000 0.213 15 G C 0.052 174.830 174.900 -0.203 0.000 1.143 15 G CA -0.292 44.734 45.100 -0.124 0.000 0.764 15 G HN -0.476 7.493 8.290 -0.165 0.222 0.542 16 K N 0.507 120.694 120.400 -0.356 0.000 2.414 16 K HA -0.100 3.945 4.320 -0.458 0.000 0.272 16 K C -0.398 175.891 176.600 -0.518 0.000 0.993 16 K CA 0.084 55.991 56.287 -0.633 0.000 0.964 16 K CB 0.503 32.112 32.500 -1.485 0.000 0.925 16 K HN -0.934 7.057 8.250 -0.365 0.040 0.487 17 I N 1.091 121.406 120.570 -0.425 0.000 2.716 17 I HA -0.074 3.974 4.170 -0.202 0.000 0.259 17 I C 0.263 176.306 176.117 -0.123 0.000 1.172 17 I CA 1.656 62.832 61.300 -0.207 0.000 1.478 17 I CB 0.634 38.600 38.000 -0.057 0.000 1.104 17 I HN 0.180 8.152 8.210 -0.396 0.000 0.439 18 W N -3.870 117.458 121.300 0.047 0.000 2.863 18 W HA -0.022 4.615 4.660 -0.039 0.000 0.258 18 W C -0.562 176.092 176.519 0.224 0.000 1.298 18 W CA -0.543 56.821 57.345 0.032 0.000 1.451 18 W CB -0.661 28.769 29.460 -0.051 0.000 1.107 18 W HN -0.715 6.984 8.180 -0.758 0.026 0.641 19 F N 2.110 121.881 119.950 -0.300 0.000 2.418 19 F HA 0.112 4.959 4.527 0.325 -0.126 0.341 19 F C -0.896 174.863 175.800 -0.069 0.000 1.120 19 F CA -0.166 57.769 58.000 -0.109 0.000 1.232 19 F CB 1.498 40.212 39.000 -0.476 0.000 1.175 19 F HN -0.716 7.027 8.300 -0.694 0.140 0.569 20 H N 4.202 122.689 119.070 -0.970 0.000 2.877 20 H HA 0.301 4.565 4.556 -0.486 0.000 0.347 20 H C -1.637 173.147 175.328 -0.907 0.000 1.042 20 H CA -0.320 55.308 56.048 -0.701 0.000 1.276 20 H CB 4.186 33.734 29.762 -0.356 0.000 1.681 20 H HN 0.361 7.972 8.280 -1.114 0.000 0.521 21 G N 2.403 110.909 108.800 -0.491 0.000 2.532 21 G HA2 -0.001 3.796 3.960 -0.273 0.000 0.198 21 G HA3 -0.001 3.860 3.960 -0.165 0.000 0.198 21 G C 0.320 175.155 174.900 -0.109 0.000 1.301 21 G CA 1.079 46.018 45.100 -0.268 0.000 0.651 21 G HN 0.380 8.445 8.290 -0.374 0.000 0.972 22 K N -0.040 120.306 120.400 -0.090 0.000 2.103 22 K HA -0.183 4.118 4.320 -0.031 0.000 0.207 22 K C 0.584 177.160 176.600 -0.040 0.000 1.048 22 K CA 1.501 57.759 56.287 -0.049 0.000 0.930 22 K CB -0.062 32.409 32.500 -0.048 0.000 0.716 22 K HN 0.026 8.202 8.250 -0.125 0.000 0.444 23 I N -5.976 114.571 120.570 -0.039 0.000 3.433 23 I HA 0.046 4.321 4.170 -0.025 -0.119 0.265 23 I C 0.263 176.345 176.117 -0.058 0.000 1.186 23 I CA -0.443 60.837 61.300 -0.033 0.000 1.008 23 I CB 0.884 38.876 38.000 -0.014 0.000 1.552 23 I HN -0.376 7.800 8.210 -0.040 0.010 0.790 24 S N -1.452 114.209 115.700 -0.064 0.000 2.806 24 S HA 0.325 4.758 4.470 -0.062 0.000 0.315 24 S C 0.758 175.298 174.600 -0.100 0.000 1.127 24 S CA -2.264 55.899 58.200 -0.062 0.000 0.918 24 S CB 1.752 64.936 63.200 -0.026 0.000 1.240 24 S HN -0.227 8.048 8.310 -0.058 0.000 0.552 25 K N 2.435 122.797 120.400 -0.063 0.000 2.025 25 K HA -0.336 3.849 4.320 -0.225 0.000 0.207 25 K C 2.007 178.630 176.600 0.039 0.000 1.049 25 K CA 3.959 60.207 56.287 -0.064 0.000 0.933 25 K CB -0.092 32.441 32.500 0.055 0.000 0.714 25 K HN 0.613 8.846 8.250 -0.028 0.000 0.438 26 Q N -1.607 118.254 119.800 0.100 0.000 2.050 26 Q HA -0.270 4.259 4.340 0.315 0.000 0.202 26 Q C 2.376 178.450 176.000 0.124 0.000 0.980 26 Q CA 3.242 59.144 55.803 0.165 0.000 0.840 26 Q CB -0.924 27.859 28.738 0.075 0.000 0.898 26 Q HN 0.370 8.676 8.270 0.059 0.000 0.424 27 E N -0.628 119.587 120.200 0.026 0.000 2.038 27 E HA -0.391 3.968 4.350 0.014 0.000 0.195 27 E C 1.966 178.536 176.600 -0.051 0.000 1.000 27 E CA 2.861 59.257 56.400 -0.007 0.000 0.803 27 E CB -0.550 29.132 29.700 -0.030 0.000 0.750 27 E HN 0.239 8.603 8.360 0.008 0.000 0.448 28 A N -1.587 121.135 122.820 -0.163 0.000 1.940 28 A HA -0.327 3.800 4.320 -0.321 0.000 0.221 28 A C 2.029 179.472 177.584 -0.235 0.000 1.190 28 A CA 3.052 54.892 52.037 -0.329 0.000 0.647 28 A CB -0.887 17.723 19.000 -0.651 0.000 0.821 28 A HN -0.159 7.892 8.150 -0.166 0.000 0.457 29 Y N -2.203 118.038 120.300 -0.098 0.000 2.049 29 Y HA -0.460 4.107 4.550 0.028 0.000 0.277 29 Y C 2.626 178.506 175.900 -0.032 0.000 1.143 29 Y CA 4.400 62.490 58.100 -0.017 0.000 1.115 29 Y CB -0.436 38.032 38.460 0.013 0.000 0.975 29 Y HN -0.721 7.469 8.280 0.015 0.098 0.487 30 N N -1.744 117.043 118.700 0.144 0.000 2.364 30 N HA -0.289 4.490 4.740 0.065 0.000 0.183 30 N C 2.368 177.889 175.510 0.018 0.000 1.022 30 N CA 2.381 55.468 53.050 0.062 0.000 0.883 30 N CB -0.183 38.328 38.487 0.040 0.000 0.965 30 N HN -0.810 7.672 8.380 0.170 0.000 0.438 31 L N 0.427 121.642 121.223 -0.014 0.000 2.007 31 L HA -0.257 4.066 4.340 -0.028 0.000 0.205 31 L C 2.012 178.852 176.870 -0.050 0.000 1.073 31 L CA 3.047 57.857 54.840 -0.049 0.000 0.744 31 L CB 0.157 42.150 42.059 -0.110 0.000 0.898 31 L HN 0.309 8.375 8.230 -0.017 0.153 0.435 32 L N -2.998 118.185 121.223 -0.067 0.000 2.447 32 L HA -0.394 3.911 4.340 -0.059 0.000 0.225 32 L C 2.157 179.015 176.870 -0.021 0.000 1.148 32 L CA 2.936 57.747 54.840 -0.049 0.000 0.808 32 L CB -0.415 41.619 42.059 -0.042 0.000 0.928 32 L HN 0.061 8.238 8.230 -0.089 0.000 0.448 33 M N -4.771 114.827 119.600 -0.003 0.000 2.534 33 M HA -0.076 4.401 4.480 -0.005 0.000 0.263 33 M C 1.402 177.702 176.300 -0.001 0.000 1.152 33 M CA 2.854 58.155 55.300 0.002 0.000 1.145 33 M CB 0.413 33.024 32.600 0.018 0.000 1.333 33 M HN -0.495 7.604 8.290 0.001 0.191 0.477 34 T N -2.374 112.179 114.554 -0.002 0.000 3.234 34 T HA 0.013 4.364 4.350 0.001 0.000 0.235 34 T C 1.302 176.002 174.700 -0.001 0.000 0.971 34 T CA 2.331 64.431 62.100 -0.000 0.000 1.292 34 T CB 0.985 69.853 68.868 0.001 0.000 0.994 34 T HN -0.243 7.867 8.240 -0.005 0.126 0.412 35 V N -1.379 118.533 119.914 -0.003 0.000 2.759 35 V HA 0.021 4.145 4.120 0.007 0.000 0.256 35 V C 0.408 176.503 176.094 0.001 0.000 1.080 35 V CA 1.194 63.495 62.300 0.002 0.000 1.101 35 V CB 0.070 31.898 31.823 0.008 0.000 0.698 35 V HN -0.383 7.803 8.190 -0.008 0.000 0.477 36 G N -1.519 107.275 108.800 -0.009 0.000 2.887 36 G HA2 0.292 4.255 3.960 0.005 0.000 0.277 36 G HA3 0.292 4.242 3.960 -0.017 0.000 0.277 36 G C -2.617 172.282 174.900 -0.001 0.000 1.346 36 G CA -1.923 43.174 45.100 -0.006 0.000 1.058 36 G HN -0.470 7.775 8.290 -0.016 0.036 0.535 37 Q N -3.757 116.045 119.800 0.002 0.000 2.804 37 Q HA 0.058 4.389 4.340 -0.015 0.000 0.302 37 Q C -2.232 173.762 176.000 -0.009 0.000 0.885 37 Q CA -0.913 54.888 55.803 -0.002 0.000 0.759 37 Q CB 4.144 32.891 28.738 0.014 0.000 1.465 37 Q HN -0.023 8.253 8.270 0.010 0.000 0.432 38 V N 0.191 120.096 119.914 -0.015 0.000 2.902 38 V HA -0.489 3.719 4.120 -0.119 -0.159 0.297 38 V C 0.796 176.927 176.094 0.061 0.000 1.230 38 V CA 1.438 63.727 62.300 -0.018 0.000 1.344 38 V CB -0.372 31.474 31.823 0.038 0.000 0.889 38 V HN 0.311 8.496 8.190 -0.008 0.000 0.515 39 C N 0.238 119.593 119.300 0.093 0.000 4.497 39 C HA -0.430 4.458 4.460 0.713 0.000 0.292 39 C C -1.386 173.865 174.990 0.434 0.000 1.366 39 C CA 1.402 60.655 59.018 0.392 0.000 1.987 39 C CB -3.168 24.754 27.740 0.303 0.000 1.241 39 C HN 0.380 8.543 8.230 -0.111 0.000 0.788 40 S N -2.480 113.430 115.700 0.350 0.000 2.557 40 S HA 0.872 5.770 4.470 0.328 -0.231 0.291 40 S C -1.318 173.563 174.600 0.469 0.000 1.116 40 S CA -0.386 58.000 58.200 0.311 0.000 0.992 40 S CB 3.378 66.642 63.200 0.108 0.000 1.028 40 S HN -0.793 7.553 8.310 0.087 0.016 0.484 41 F N -0.152 119.995 119.950 0.328 0.000 2.664 41 F HA 1.131 6.077 4.527 0.357 -0.204 0.329 41 F C -2.739 173.188 175.800 0.212 0.000 1.090 41 F CA -2.523 55.666 58.000 0.316 0.000 0.978 41 F CB 3.971 43.124 39.000 0.255 0.000 1.378 41 F HN -0.453 7.917 8.300 0.117 0.000 0.495 42 L N -5.939 115.481 121.223 0.329 0.000 2.672 42 L HA 0.527 5.018 4.340 0.077 -0.104 0.256 42 L C -2.572 174.546 176.870 0.415 0.000 0.946 42 L CA -0.039 54.915 54.840 0.189 0.000 0.889 42 L CB 3.248 45.246 42.059 -0.102 0.000 1.441 42 L HN -0.239 8.369 8.230 0.630 0.000 0.418 43 V N 2.119 122.337 119.914 0.506 0.000 2.483 43 V HA 0.426 4.837 4.120 0.485 0.000 0.295 43 V C -1.408 174.887 176.094 0.335 0.000 1.035 43 V CA -0.530 62.089 62.300 0.532 0.000 0.896 43 V CB 2.285 34.557 31.823 0.749 0.000 0.986 43 V HN 0.188 8.734 8.190 0.593 0.000 0.447 44 R N 2.548 123.228 120.500 0.300 0.000 2.651 44 R HA 0.903 5.361 4.340 -0.113 -0.185 0.278 44 R C -2.759 173.682 176.300 0.235 0.000 1.010 44 R CA -3.849 52.307 56.100 0.094 0.000 0.896 44 R CB 1.927 32.169 30.300 -0.097 0.000 1.211 44 R HN 0.031 8.544 8.270 0.405 0.000 0.456 45 P HA 0.145 4.409 4.420 -0.261 0.000 0.271 45 P C -0.874 176.392 177.300 -0.056 0.000 1.233 45 P CA -0.635 62.448 63.100 -0.028 0.000 0.764 45 P CB 0.149 31.858 31.700 0.016 0.000 0.825 46 S N 4.433 120.077 115.700 -0.093 0.000 2.670 46 S HA -0.233 4.269 4.470 0.053 0.000 0.308 46 S C 0.125 174.709 174.600 -0.027 0.000 1.232 46 S CA 1.861 60.053 58.200 -0.013 0.000 1.126 46 S CB 0.181 63.379 63.200 -0.003 0.000 0.897 46 S HN -0.174 7.911 8.310 -0.216 0.096 0.508 47 D N 7.100 127.502 120.400 0.003 0.000 2.077 47 D HA -0.251 4.382 4.640 -0.012 0.000 0.197 47 D C 0.628 176.931 176.300 0.005 0.000 0.983 47 D CA 3.054 57.054 54.000 0.000 0.000 0.841 47 D CB 0.333 41.138 40.800 0.009 0.000 0.992 47 D HN 0.388 8.773 8.370 0.025 0.000 0.450 48 N N -2.521 116.191 118.700 0.020 0.000 2.314 48 N HA -0.191 4.559 4.740 0.016 0.000 0.191 48 N C -0.552 174.966 175.510 0.013 0.000 1.007 48 N CA 1.450 54.511 53.050 0.020 0.000 0.883 48 N CB -0.266 38.239 38.487 0.031 0.000 0.969 48 N HN -0.187 8.212 8.380 0.031 0.000 0.441 49 T N -0.326 114.232 114.554 0.007 0.000 3.009 49 T HA 0.276 4.628 4.350 0.002 0.000 0.346 49 T C -2.564 172.121 174.700 -0.026 0.000 1.092 49 T CA -3.117 58.983 62.100 -0.001 0.000 1.080 49 T CB 1.139 70.014 68.868 0.012 0.000 1.037 49 T HN -0.618 7.482 8.240 0.009 0.145 0.487 50 P HA 0.050 4.434 4.420 -0.060 0.000 0.266 50 P C -0.329 176.944 177.300 -0.046 0.000 1.419 50 P CA 0.395 63.471 63.100 -0.040 0.000 1.112 50 P CB -1.291 30.398 31.700 -0.019 0.000 1.438 51 G N 4.486 113.231 108.800 -0.092 0.000 3.254 51 G HA2 -0.138 3.792 3.960 -0.050 0.000 0.219 51 G HA3 -0.138 3.808 3.960 -0.024 0.000 0.219 51 G C -1.108 173.749 174.900 -0.073 0.000 0.964 51 G CA -0.002 45.060 45.100 -0.064 0.000 0.823 51 G HN 0.007 8.207 8.290 -0.149 0.000 0.579 52 D N -0.044 120.281 120.400 -0.126 0.000 2.616 52 D HA 0.353 5.086 4.640 0.154 0.000 0.260 52 D C -1.509 174.659 176.300 -0.221 0.000 1.158 52 D CA -0.557 53.437 54.000 -0.011 0.000 1.085 52 D CB 2.834 43.673 40.800 0.065 0.000 1.222 52 D HN -0.595 7.695 8.370 -0.134 0.000 0.626 53 Y N -3.989 116.449 120.300 0.229 0.000 2.644 53 Y HA 0.320 5.205 4.550 0.245 -0.187 0.338 53 Y C -1.432 174.611 175.900 0.239 0.000 1.119 53 Y CA -1.250 57.008 58.100 0.263 0.000 1.060 53 Y CB 5.290 43.954 38.460 0.340 0.000 1.294 53 Y HN -0.094 8.416 8.280 0.384 0.000 0.472 54 S N -1.237 114.727 115.700 0.439 0.000 2.614 54 S HA 0.322 5.074 4.470 0.293 -0.106 0.275 54 S C -1.875 172.986 174.600 0.435 0.000 1.161 54 S CA -0.909 57.507 58.200 0.360 0.000 0.969 54 S CB 2.788 66.189 63.200 0.335 0.000 1.059 54 S HN 0.365 8.976 8.310 0.501 0.000 0.482 55 L N 4.302 125.725 121.223 0.333 0.000 2.312 55 L HA 0.403 5.168 4.340 0.464 -0.146 0.281 55 L C -1.692 175.359 176.870 0.301 0.000 1.070 55 L CA -0.694 54.375 54.840 0.382 0.000 0.805 55 L CB 3.089 45.312 42.059 0.273 0.000 1.174 55 L HN 0.023 8.419 8.230 0.277 0.000 0.434 56 Y N 4.602 125.028 120.300 0.210 0.000 2.376 56 Y HA 0.192 4.910 4.550 0.055 -0.136 0.326 56 Y C -1.257 174.791 175.900 0.248 0.000 0.970 56 Y CA -1.662 56.502 58.100 0.106 0.000 1.248 56 Y CB 0.866 39.276 38.460 -0.082 0.000 1.117 56 Y HN 0.364 8.999 8.280 0.592 0.000 0.476 57 F N 5.514 125.542 119.950 0.130 0.000 2.425 57 F HA 0.554 5.347 4.527 0.214 -0.138 0.331 57 F C -1.468 174.353 175.800 0.035 0.000 1.085 57 F CA -2.249 55.827 58.000 0.127 0.000 1.028 57 F CB 3.977 43.048 39.000 0.119 0.000 1.177 57 F HN -0.206 8.246 8.300 0.253 0.000 0.487 58 R N 4.781 124.875 120.500 -0.677 0.000 2.437 58 R HA 0.349 4.474 4.340 -0.359 0.000 0.310 58 R C -2.038 173.734 176.300 -0.880 0.000 0.955 58 R CA -1.541 54.221 56.100 -0.564 0.000 0.851 58 R CB 2.714 32.861 30.300 -0.254 0.000 1.161 58 R HN 0.229 7.999 8.270 -0.834 0.000 0.446 59 T N 2.365 116.572 114.554 -0.579 0.000 2.893 59 T HA 0.464 4.574 4.350 -0.400 0.000 0.291 59 T C -0.494 174.106 174.700 -0.165 0.000 1.028 59 T CA -2.531 59.295 62.100 -0.456 0.000 0.995 59 T CB 3.809 72.238 68.868 -0.732 0.000 1.051 59 T HN -0.362 7.630 8.240 -0.413 0.000 0.470 60 N N 1.143 119.847 118.700 0.007 0.000 2.182 60 N HA -0.356 4.389 4.740 0.008 0.000 0.192 60 N C 1.053 176.567 175.510 0.007 0.000 1.007 60 N CA 2.685 55.755 53.050 0.035 0.000 0.873 60 N CB -0.644 37.903 38.487 0.100 0.000 0.998 60 N HN 0.371 8.830 8.380 0.132 0.000 0.436 61 E N -0.796 119.402 120.200 -0.005 0.000 2.005 61 E HA -0.089 4.263 4.350 0.004 0.000 0.191 61 E C -0.155 176.414 176.600 -0.052 0.000 0.987 61 E CA 1.441 57.830 56.400 -0.019 0.000 0.814 61 E CB 0.770 30.460 29.700 -0.017 0.000 0.772 61 E HN 0.110 8.441 8.360 -0.001 0.029 0.453 62 N N -4.388 114.254 118.700 -0.097 0.000 3.227 62 N HA 0.066 4.770 4.740 -0.061 0.000 0.241 62 N C -2.691 172.747 175.510 -0.120 0.000 1.480 62 N CA -0.601 52.398 53.050 -0.084 0.000 0.886 62 N CB 2.584 41.034 38.487 -0.062 0.000 1.406 62 N HN -0.487 7.806 8.380 -0.145 0.000 0.514 63 I N 0.992 121.530 120.570 -0.053 0.000 2.395 63 I HA 0.015 4.249 4.170 -0.122 -0.138 0.289 63 I C -0.213 175.870 176.117 -0.057 0.000 1.023 63 I CA 0.569 61.847 61.300 -0.037 0.000 1.350 63 I CB 0.256 38.326 38.000 0.117 0.000 1.409 63 I HN 0.313 8.517 8.210 -0.009 0.000 0.507 64 Q N 6.722 126.437 119.800 -0.141 0.000 2.293 64 Q HA 0.258 4.462 4.340 -0.226 0.000 0.216 64 Q C -1.078 174.695 176.000 -0.379 0.000 1.003 64 Q CA -0.972 54.674 55.803 -0.263 0.000 0.995 64 Q CB 2.500 31.016 28.738 -0.370 0.000 1.172 64 Q HN 0.271 8.461 8.270 -0.134 0.000 0.518 65 R N -0.380 119.779 120.500 -0.568 0.000 2.542 65 R HA 0.508 4.636 4.340 -0.706 -0.211 0.284 65 R C -1.463 174.504 176.300 -0.554 0.000 1.167 65 R CA -0.345 55.372 56.100 -0.639 0.000 1.000 65 R CB 1.909 31.835 30.300 -0.623 0.000 1.229 65 R HN 0.124 8.011 8.270 -0.638 0.000 0.416 66 F N 6.151 125.987 119.950 -0.191 0.000 2.411 66 F HA 0.352 4.829 4.527 -0.084 0.000 0.324 66 F C -0.723 175.054 175.800 -0.040 0.000 1.086 66 F CA -1.025 56.919 58.000 -0.094 0.000 1.028 66 F CB 2.928 41.879 39.000 -0.082 0.000 1.284 66 F HN 0.391 8.634 8.300 -0.096 0.000 0.501 67 K N -0.082 120.454 120.400 0.227 0.000 2.376 67 K HA 0.322 4.741 4.320 0.165 0.000 0.257 67 K C -1.530 175.183 176.600 0.189 0.000 0.939 67 K CA -0.583 55.805 56.287 0.168 0.000 0.809 67 K CB 1.787 34.354 32.500 0.113 0.000 1.121 67 K HN 0.121 8.542 8.250 0.286 0.000 0.425 68 I N 5.313 126.023 120.570 0.234 0.000 2.464 68 I HA 0.702 5.268 4.170 0.219 -0.264 0.277 68 I C -0.530 175.766 176.117 0.299 0.000 1.040 68 I CA -1.413 60.054 61.300 0.279 0.000 1.153 68 I CB 1.480 39.694 38.000 0.357 0.000 1.274 68 I HN 0.078 8.439 8.210 0.252 0.000 0.469 69 C N 7.327 126.744 119.300 0.195 0.000 2.463 69 C HA 0.544 5.332 4.460 0.149 -0.239 0.380 69 C C -1.476 173.557 174.990 0.072 0.000 1.264 69 C CA -2.083 57.016 59.018 0.135 0.000 2.161 69 C CB 1.733 29.526 27.740 0.089 0.000 2.515 69 C HN 0.152 8.478 8.230 0.161 0.000 0.565 70 P HA 0.128 4.279 4.420 -0.448 0.000 0.271 70 P C -1.029 176.208 177.300 -0.104 0.000 1.218 70 P CA -0.141 62.849 63.100 -0.183 0.000 0.780 70 P CB 0.473 32.092 31.700 -0.135 0.000 0.901 71 T N -0.556 113.914 114.554 -0.141 0.000 2.918 71 T HA 0.507 4.851 4.350 -0.009 0.000 0.286 71 T C -0.217 174.451 174.700 -0.052 0.000 1.026 71 T CA -3.629 58.445 62.100 -0.043 0.000 1.031 71 T CB 1.230 70.111 68.868 0.022 0.000 1.046 71 T HN 0.048 8.124 8.240 -0.273 0.000 0.479 72 P HA 0.047 4.452 4.420 -0.026 0.000 0.239 72 P C -1.367 175.919 177.300 -0.023 0.000 1.184 72 P CA 1.320 64.405 63.100 -0.024 0.000 0.760 72 P CB -0.257 31.433 31.700 -0.017 0.000 0.884 73 N N -0.771 117.915 118.700 -0.023 0.000 2.458 73 N HA 0.001 4.731 4.740 -0.016 0.000 0.274 73 N C -0.947 174.562 175.510 -0.001 0.000 1.242 73 N CA -1.140 51.901 53.050 -0.016 0.000 0.904 73 N CB -0.811 37.660 38.487 -0.027 0.000 1.206 73 N HN -0.408 7.851 8.380 -0.022 0.108 0.510 74 N N -1.300 117.395 118.700 -0.009 0.000 2.699 74 N HA -0.419 4.313 4.740 -0.014 0.000 0.256 74 N C -1.977 173.564 175.510 0.051 0.000 0.993 74 N CA 1.617 54.673 53.050 0.011 0.000 0.759 74 N CB -1.316 37.193 38.487 0.036 0.000 0.906 74 N HN -0.225 8.066 8.380 -0.022 0.077 0.541 75 Q N -6.641 113.163 119.800 0.006 0.000 2.693 75 Q HA 0.365 5.038 4.340 0.301 -0.152 0.306 75 Q C -1.030 174.973 176.000 0.005 0.000 0.969 75 Q CA -1.495 54.391 55.803 0.138 0.000 0.757 75 Q CB 4.352 33.179 28.738 0.147 0.000 1.494 75 Q HN -0.750 7.478 8.270 -0.070 0.000 0.459 76 F N -0.976 119.035 119.950 0.102 0.000 2.546 76 F HA 0.376 4.970 4.527 0.111 0.000 0.320 76 F C -1.229 174.638 175.800 0.112 0.000 1.076 76 F CA -1.118 56.942 58.000 0.099 0.000 0.928 76 F CB 4.125 43.154 39.000 0.047 0.000 1.189 76 F HN -0.234 8.371 8.300 0.508 0.000 0.465 77 M N 0.553 120.292 119.600 0.231 0.000 2.294 77 M HA 0.451 5.142 4.480 0.024 -0.198 0.335 77 M C -1.614 174.736 176.300 0.084 0.000 1.079 77 M CA -0.704 54.649 55.300 0.088 0.000 0.982 77 M CB 3.508 36.131 32.600 0.039 0.000 1.651 77 M HN 0.160 8.582 8.290 0.219 0.000 0.437 78 M N 4.384 123.998 119.600 0.024 0.000 2.124 78 M HA 0.351 5.026 4.480 0.057 -0.160 0.280 78 M C -0.105 176.190 176.300 -0.010 0.000 0.954 78 M CA -0.450 54.867 55.300 0.029 0.000 0.958 78 M CB 2.741 35.346 32.600 0.008 0.000 1.611 78 M HN -0.313 7.954 8.290 -0.038 0.000 0.449 79 G N 5.208 114.016 108.800 0.012 0.000 2.323 79 G HA2 -0.300 3.689 3.960 0.047 0.000 0.292 79 G HA3 -0.300 3.677 3.960 0.027 0.000 0.292 79 G C 0.136 175.001 174.900 -0.059 0.000 1.040 79 G CA 0.634 45.742 45.100 0.013 0.000 0.942 79 G HN 0.854 9.174 8.290 0.049 0.000 0.506 80 G N -5.158 103.567 108.800 -0.126 0.000 2.176 80 G HA2 -0.453 3.370 3.960 -0.227 0.000 0.252 80 G HA3 -0.453 3.433 3.960 -0.124 0.000 0.252 80 G C -1.012 173.591 174.900 -0.496 0.000 1.024 80 G CA 0.420 45.383 45.100 -0.228 0.000 0.755 80 G HN 0.151 8.383 8.290 -0.097 0.000 0.507 81 R N -2.030 118.120 120.500 -0.583 0.000 2.943 81 R HA 0.435 4.343 4.340 -0.720 0.000 0.246 81 R C -1.901 173.767 176.300 -1.053 0.000 1.201 81 R CA -2.135 53.541 56.100 -0.707 0.000 1.056 81 R CB 3.052 33.213 30.300 -0.232 0.000 1.243 81 R HN -0.386 7.534 8.270 -0.380 0.123 0.498 82 Y N -3.261 116.852 120.300 -0.311 0.000 2.307 82 Y HA 0.487 5.205 4.550 -0.021 -0.180 0.323 82 Y C -0.126 175.525 175.900 -0.414 0.000 1.100 82 Y CA -1.093 56.881 58.100 -0.209 0.000 1.140 82 Y CB 1.383 39.752 38.460 -0.150 0.000 1.159 82 Y HN 0.237 8.126 8.280 -0.651 0.000 0.436 83 Y N 1.805 122.120 120.300 0.026 0.000 2.587 83 Y HA 0.230 4.733 4.550 -0.078 0.000 0.337 83 Y C 0.170 176.088 175.900 0.032 0.000 1.065 83 Y CA -1.438 56.634 58.100 -0.046 0.000 1.126 83 Y CB 3.272 41.636 38.460 -0.160 0.000 1.279 83 Y HN -0.361 8.111 8.280 0.321 0.000 0.489 84 N N 0.007 118.803 118.700 0.160 0.000 2.069 84 N HA -0.286 4.519 4.740 0.108 0.000 0.191 84 N C -0.173 175.433 175.510 0.160 0.000 1.031 84 N CA 2.880 56.002 53.050 0.120 0.000 0.852 84 N CB 0.446 38.974 38.487 0.069 0.000 1.018 84 N HN 0.597 9.066 8.380 0.148 0.000 0.423 85 S N -7.043 108.715 115.700 0.096 0.000 2.611 85 S HA 0.242 4.815 4.470 0.172 0.000 0.268 85 S C -0.459 173.970 174.600 -0.285 0.000 1.156 85 S CA -1.255 56.939 58.200 -0.011 0.000 0.817 85 S CB 1.883 65.073 63.200 -0.018 0.000 1.122 85 S HN -0.739 7.610 8.310 0.066 0.000 0.466 86 I N 1.990 122.167 120.570 -0.656 0.000 2.068 86 I HA -0.509 3.264 4.170 -0.662 0.000 0.238 86 I C 1.779 177.579 176.117 -0.529 0.000 1.046 86 I CA 4.034 64.926 61.300 -0.680 0.000 1.306 86 I CB -0.666 36.893 38.000 -0.735 0.000 1.023 86 I HN 0.246 7.904 8.210 -0.919 0.000 0.399 87 G N -3.267 105.270 108.800 -0.440 0.000 2.597 87 G HA2 -0.425 3.182 3.960 -0.588 0.000 0.222 87 G HA3 -0.425 3.421 3.960 -0.190 0.000 0.222 87 G C 1.189 175.905 174.900 -0.305 0.000 1.135 87 G CA 2.449 47.327 45.100 -0.370 0.000 0.759 87 G HN 0.286 8.358 8.290 -0.364 0.000 0.595 88 D N 2.117 122.372 120.400 -0.242 0.000 2.077 88 D HA -0.184 4.382 4.640 -0.123 0.000 0.196 88 D C 2.256 178.362 176.300 -0.323 0.000 0.986 88 D CA 3.308 57.200 54.000 -0.181 0.000 0.829 88 D CB -0.153 40.605 40.800 -0.070 0.000 0.983 88 D HN -0.857 7.270 8.370 -0.227 0.107 0.453 89 I N -0.356 119.886 120.570 -0.547 0.000 2.182 89 I HA -0.683 2.462 4.170 -1.709 0.000 0.248 89 I C 2.016 177.705 176.117 -0.712 0.000 1.073 89 I CA 4.321 65.015 61.300 -1.010 0.000 1.335 89 I CB -0.252 37.199 38.000 -0.915 0.000 1.031 89 I HN -0.499 7.438 8.210 -0.454 0.000 0.420 90 I N -0.852 119.430 120.570 -0.480 0.000 2.110 90 I HA -0.678 3.289 4.170 -0.339 0.000 0.236 90 I C 1.148 177.149 176.117 -0.193 0.000 1.068 90 I CA 4.904 65.995 61.300 -0.348 0.000 1.333 90 I CB -0.264 37.526 38.000 -0.350 0.000 1.054 90 I HN -0.674 7.226 8.210 -0.497 0.012 0.402 91 D N -0.748 119.557 120.400 -0.160 0.000 2.203 91 D HA -0.405 4.207 4.640 -0.047 0.000 0.199 91 D C 1.813 178.076 176.300 -0.063 0.000 0.997 91 D CA 3.310 57.263 54.000 -0.077 0.000 0.863 91 D CB 0.025 40.790 40.800 -0.058 0.000 0.928 91 D HN -0.706 7.542 8.370 -0.204 0.000 0.458 92 H N -0.694 118.252 119.070 -0.206 0.000 2.343 92 H HA -0.147 4.353 4.556 -0.093 0.000 0.303 92 H C 2.364 177.600 175.328 -0.153 0.000 1.068 92 H CA 3.709 59.644 56.048 -0.187 0.000 1.359 92 H CB 1.225 30.838 29.762 -0.249 0.000 1.402 92 H HN -0.104 8.071 8.280 -0.121 0.032 0.515 93 Y N -0.901 119.355 120.300 -0.074 0.000 2.256 93 Y HA -0.146 4.511 4.550 -0.071 -0.149 0.288 93 Y C 2.625 178.495 175.900 -0.050 0.000 1.155 93 Y CA 2.898 60.916 58.100 -0.136 0.000 1.203 93 Y CB -0.657 37.594 38.460 -0.349 0.000 0.980 93 Y HN -0.295 7.766 8.280 -0.255 0.066 0.530 94 R N -5.252 115.304 120.500 0.094 0.000 2.303 94 R HA -0.249 4.179 4.340 0.146 0.000 0.225 94 R C 0.344 176.697 176.300 0.087 0.000 1.114 94 R CA 2.403 58.560 56.100 0.095 0.000 1.007 94 R CB -0.261 30.061 30.300 0.037 0.000 0.861 94 R HN -0.413 7.849 8.270 0.031 0.027 0.471 95 K N -4.634 115.800 120.400 0.058 0.000 2.387 95 K HA 0.137 4.448 4.320 -0.014 0.000 0.197 95 K C 0.107 176.815 176.600 0.180 0.000 1.127 95 K CA 0.363 56.661 56.287 0.017 0.000 0.950 95 K CB 1.701 34.125 32.500 -0.127 0.000 1.017 95 K HN -0.245 7.812 8.250 0.023 0.207 0.519 96 E N 0.146 120.473 120.200 0.212 0.000 2.182 96 E HA 0.288 4.828 4.350 0.317 0.000 0.258 96 E C -1.579 175.088 176.600 0.111 0.000 0.879 96 E CA -1.686 54.859 56.400 0.241 0.000 0.754 96 E CB 1.710 31.500 29.700 0.150 0.000 1.162 96 E HN -0.573 7.769 8.360 0.132 0.097 0.419 97 Q N 2.689 122.258 119.800 -0.385 0.000 2.368 97 Q HA -0.344 3.143 4.340 -1.564 -0.086 0.331 97 Q C -0.440 175.314 176.000 -0.409 0.000 1.086 97 Q CA 1.290 56.442 55.803 -1.086 0.000 1.031 97 Q CB -0.166 27.846 28.738 -1.209 0.000 1.125 97 Q HN 0.033 8.246 8.270 -0.095 0.000 0.389 98 I N 2.830 123.085 120.570 -0.525 0.000 3.226 98 I HA -0.064 3.820 4.170 -0.477 0.000 0.277 98 I C -1.452 174.444 176.117 -0.369 0.000 1.243 98 I CA 0.728 61.612 61.300 -0.693 0.000 1.459 98 I CB 0.941 38.029 38.000 -1.520 0.000 1.093 98 I HN -0.204 7.634 8.210 -0.620 0.000 0.453 99 V N -2.576 117.217 119.914 -0.203 0.000 3.181 99 V HA 0.191 4.341 4.120 0.049 0.000 0.314 99 V C 0.874 177.000 176.094 0.053 0.000 1.173 99 V CA -2.679 59.636 62.300 0.025 0.000 1.052 99 V CB 1.848 33.772 31.823 0.168 0.000 1.123 99 V HN -0.883 7.102 8.190 -0.276 0.040 0.454 100 E N 1.207 121.479 120.200 0.121 0.000 2.233 100 E HA -0.300 4.083 4.350 0.055 0.000 0.199 100 E C -0.080 176.571 176.600 0.086 0.000 1.004 100 E CA 2.391 58.849 56.400 0.097 0.000 0.819 100 E CB -0.166 29.602 29.700 0.112 0.000 0.738 100 E HN 0.522 8.963 8.360 0.137 0.000 0.478 101 G N -1.890 107.007 108.800 0.161 0.000 5.114 101 G HA2 0.077 4.013 3.960 -0.040 0.000 0.209 101 G HA3 0.077 3.998 3.960 -0.065 0.000 0.209 101 G C -2.328 172.451 174.900 -0.201 0.000 1.021 101 G CA -0.114 44.976 45.100 -0.017 0.000 0.608 101 G HN -0.388 8.088 8.290 0.375 0.039 0.360 102 Y N -1.600 118.654 120.300 -0.078 0.000 2.544 102 Y HA 0.185 4.834 4.550 0.165 0.000 0.342 102 Y C -2.846 172.912 175.900 -0.237 0.000 1.062 102 Y CA -0.967 57.154 58.100 0.035 0.000 1.023 102 Y CB 3.722 42.345 38.460 0.273 0.000 1.308 102 Y HN -0.832 7.441 8.280 -0.012 0.000 0.457 103 Y N -1.612 118.798 120.300 0.184 0.000 2.536 103 Y HA 0.163 4.681 4.550 -0.053 0.000 0.347 103 Y C -0.808 175.122 175.900 0.049 0.000 1.000 103 Y CA -1.291 56.834 58.100 0.041 0.000 1.051 103 Y CB 3.620 42.105 38.460 0.042 0.000 1.259 103 Y HN 0.159 8.709 8.280 0.450 0.000 0.468 104 L N 2.552 123.832 121.223 0.096 0.000 2.407 104 L HA 0.008 4.446 4.340 0.163 0.000 0.282 104 L C 0.178 177.194 176.870 0.244 0.000 1.110 104 L CA 0.288 55.197 54.840 0.116 0.000 0.863 104 L CB -1.091 40.931 42.059 -0.062 0.000 1.207 104 L HN 0.640 8.917 8.230 0.078 0.000 0.454 105 K N 4.724 125.303 120.400 0.298 0.000 2.054 105 K HA 0.082 4.508 4.320 0.177 0.000 0.207 105 K C 0.055 176.778 176.600 0.205 0.000 1.031 105 K CA 1.174 57.593 56.287 0.221 0.000 0.952 105 K CB 0.740 33.363 32.500 0.204 0.000 0.775 105 K HN 0.439 8.916 8.250 0.378 0.000 0.447 106 E N -2.254 118.074 120.200 0.213 0.000 2.335 106 E HA 0.499 4.937 4.350 0.148 0.000 0.280 106 E C -2.715 173.911 176.600 0.043 0.000 0.918 106 E CA -2.792 53.689 56.400 0.136 0.000 0.765 106 E CB 1.523 31.280 29.700 0.095 0.000 1.218 106 E HN -0.517 7.993 8.360 0.250 0.000 0.425 107 P HA 0.292 4.418 4.420 -0.767 -0.167 0.275 107 P C -0.457 176.769 177.300 -0.122 0.000 1.270 107 P CA -0.680 62.168 63.100 -0.421 0.000 0.791 107 P CB 0.836 32.277 31.700 -0.431 0.000 1.089 108 V N -0.405 119.454 119.914 -0.091 0.000 2.498 108 V HA 0.191 4.318 4.120 0.011 0.000 0.279 108 V C -1.384 174.805 176.094 0.159 0.000 1.048 108 V CA -2.047 60.266 62.300 0.022 0.000 0.967 108 V CB -0.008 31.780 31.823 -0.060 0.000 0.988 108 V HN -0.114 7.970 8.190 -0.176 0.000 0.473 109 P HA 0.042 4.483 4.420 0.034 0.000 0.271 109 P C -1.694 175.652 177.300 0.077 0.000 1.218 109 P CA -0.763 62.377 63.100 0.067 0.000 0.780 109 P CB 0.787 32.507 31.700 0.034 0.000 0.901 110 M N 0.245 119.799 119.600 -0.078 0.000 2.255 110 M HA 0.143 4.471 4.480 -0.253 0.000 0.336 110 M C -0.253 176.000 176.300 -0.078 0.000 1.135 110 M CA -0.330 54.847 55.300 -0.204 0.000 1.145 110 M CB 0.503 32.901 32.600 -0.338 0.000 1.473 110 M HN -0.211 8.024 8.290 -0.091 0.000 0.462 111 Q N 0.892 120.658 119.800 -0.057 0.000 2.257 111 Q HA 0.093 4.422 4.340 -0.019 0.000 0.255 111 Q C -0.645 175.330 176.000 -0.041 0.000 0.920 111 Q CA -0.132 55.654 55.803 -0.028 0.000 0.927 111 Q CB 1.256 29.992 28.738 -0.003 0.000 1.229 111 Q HN 0.115 8.342 8.270 -0.072 0.000 0.433 112 D N 3.583 123.965 120.400 -0.031 0.000 2.485 112 D HA 0.070 4.689 4.640 -0.035 0.000 0.256 112 D C -0.124 176.164 176.300 -0.020 0.000 1.141 112 D CA -1.313 52.670 54.000 -0.030 0.000 0.942 112 D CB 0.467 41.250 40.800 -0.029 0.000 1.003 112 D HN 0.286 8.642 8.370 -0.024 0.000 0.507 113 Q N 2.973 122.762 119.800 -0.018 0.000 2.047 113 Q HA -0.356 3.978 4.340 -0.011 0.000 0.211 113 Q C 0.818 176.811 176.000 -0.011 0.000 1.005 113 Q CA 1.806 57.602 55.803 -0.013 0.000 0.866 113 Q CB 0.043 28.774 28.738 -0.012 0.000 0.938 113 Q HN 0.217 8.474 8.270 -0.021 0.000 0.414 114 S N -0.813 114.880 115.700 -0.012 0.000 3.116 114 S HA -0.255 4.209 4.470 -0.009 0.000 0.367 114 S C -0.820 173.774 174.600 -0.009 0.000 1.202 114 S CA 1.592 59.786 58.200 -0.010 0.000 1.018 114 S CB 0.259 63.452 63.200 -0.011 0.000 0.726 114 S HN -0.225 8.076 8.310 -0.014 0.000 0.506 115 G N 3.400 112.196 108.800 -0.007 0.000 2.377 115 G HA2 0.006 3.962 3.960 -0.006 0.000 0.297 115 G HA3 0.006 3.962 3.960 -0.007 0.000 0.297 115 G C -2.628 172.269 174.900 -0.005 0.000 1.547 115 G CA -0.362 44.734 45.100 -0.006 0.000 0.833 115 G HN -0.519 7.766 8.290 -0.007 0.000 0.583 116 P HA 0.049 4.467 4.420 -0.003 0.000 0.219 116 P C -0.123 177.175 177.300 -0.003 0.000 1.150 116 P CA 0.279 63.377 63.100 -0.003 0.000 0.814 116 P CB 0.560 32.258 31.700 -0.003 0.000 0.787 117 S N 0.681 116.379 115.700 -0.003 0.000 2.752 117 S HA -0.138 4.330 4.470 -0.002 0.000 0.329 117 S C -0.498 174.100 174.600 -0.003 0.000 1.204 117 S CA 0.861 59.060 58.200 -0.003 0.000 1.252 117 S CB -0.307 62.891 63.200 -0.003 0.000 1.053 117 S HN -0.247 8.061 8.310 -0.004 0.000 0.533 118 S N 4.562 120.261 115.700 -0.002 0.000 2.715 118 S HA 0.182 4.650 4.470 -0.003 0.000 0.307 118 S C 0.500 175.099 174.600 -0.002 0.000 1.119 118 S CA -1.470 56.729 58.200 -0.002 0.000 0.937 118 S CB 0.850 64.049 63.200 -0.002 0.000 1.150 118 S HN -0.229 8.079 8.310 -0.002 0.000 0.521 119 G N 0.000 108.799 108.800 -0.002 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 119 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 119 G HN 0.000 8.289 8.290 -0.002 0.000 0.925