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 2cq2_1_A DATA FIRST_RESID 18 DATA SEQUENCE GSSGSSGAKH TLLRHEGIET VSYATQSLVV ANGGLGNGVS RNQLLPVLEK DATA SEQUENCE CGLVDALLMP PNKPYSFARY RTTEESKRAY VTLNGKEVVD DLGQKITLYL DATA SEQUENCE NFVEKVQWSG PSSG 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 18 G C 0.000 174.897 174.900 -0.004 0.000 0.946 18 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 19 S N 5.471 121.168 115.700 -0.006 0.000 3.530 19 S HA 0.116 4.579 4.470 -0.012 0.000 0.279 19 S C -0.698 173.895 174.600 -0.011 0.000 1.280 19 S CA 0.332 58.526 58.200 -0.009 0.000 0.946 19 S CB -0.243 62.952 63.200 -0.009 0.000 1.501 19 S HN 0.094 8.402 8.310 -0.004 0.000 0.498 20 S N 2.535 118.228 115.700 -0.011 0.000 2.536 20 S HA 0.228 4.691 4.470 -0.011 0.000 0.287 20 S C -1.520 173.071 174.600 -0.015 0.000 1.101 20 S CA 0.358 58.551 58.200 -0.011 0.000 0.950 20 S CB 1.299 64.496 63.200 -0.005 0.000 1.056 20 S HN -0.310 7.962 8.310 -0.011 0.031 0.481 21 G N 2.779 111.569 108.800 -0.017 0.000 2.717 21 G HA2 0.207 4.157 3.960 -0.018 0.000 0.300 21 G HA3 0.207 4.149 3.960 -0.031 0.000 0.300 21 G C -1.781 173.108 174.900 -0.018 0.000 1.424 21 G CA 0.132 45.219 45.100 -0.021 0.000 1.033 21 G HN 0.045 8.326 8.290 -0.014 0.000 0.577 22 S N 0.794 116.487 115.700 -0.011 0.000 2.568 22 S HA 0.150 4.616 4.470 -0.007 0.000 0.293 22 S C 0.641 175.243 174.600 0.003 0.000 1.089 22 S CA -0.804 57.394 58.200 -0.002 0.000 0.945 22 S CB 1.848 65.053 63.200 0.010 0.000 1.077 22 S HN -0.036 8.267 8.310 -0.011 0.000 0.485 23 S N 1.355 117.062 115.700 0.013 0.000 3.631 23 S HA -0.306 4.185 4.470 0.035 0.000 0.366 23 S C -0.278 174.329 174.600 0.012 0.000 0.993 23 S CA 0.055 58.276 58.200 0.035 0.000 1.167 23 S CB -0.372 62.876 63.200 0.081 0.000 0.909 23 S HN 0.279 8.594 8.310 0.010 0.000 0.478 24 G N -1.384 107.396 108.800 -0.034 0.000 2.537 24 G HA2 0.175 4.100 3.960 -0.057 0.000 0.297 24 G HA3 0.175 4.082 3.960 -0.088 0.000 0.297 24 G C -1.138 173.683 174.900 -0.131 0.000 1.310 24 G CA -1.266 43.790 45.100 -0.074 0.000 1.027 24 G HN -0.416 7.850 8.290 -0.038 0.001 0.505 25 A N -1.928 120.770 122.820 -0.202 0.000 2.281 25 A HA -0.074 4.042 4.320 -0.339 0.000 0.271 25 A C -0.054 177.215 177.584 -0.525 0.000 1.196 25 A CA 0.383 52.193 52.037 -0.379 0.000 0.807 25 A CB 0.393 19.139 19.000 -0.424 0.000 1.138 25 A HN -0.047 7.999 8.150 -0.173 0.000 0.506 26 K N -1.827 118.013 120.400 -0.934 0.000 2.168 26 K HA -0.045 3.965 4.320 -0.516 0.000 0.201 26 K C 0.006 176.326 176.600 -0.468 0.000 1.049 26 K CA 1.138 56.959 56.287 -0.777 0.000 0.974 26 K CB 0.296 32.107 32.500 -1.148 0.000 0.792 26 K HN 0.328 7.809 8.250 -1.281 0.000 0.463 27 H N -4.529 114.380 119.070 -0.270 0.000 2.649 27 H HA 0.269 4.746 4.556 -0.130 0.000 0.337 27 H C 0.151 175.389 175.328 -0.149 0.000 1.282 27 H CA -1.562 54.394 56.048 -0.154 0.000 1.333 27 H CB 0.250 29.954 29.762 -0.096 0.000 1.787 27 H HN -0.675 6.668 8.280 -1.561 0.000 0.632 28 T N -3.336 111.234 114.554 0.026 0.000 3.051 28 T HA -0.056 4.180 4.350 -0.191 0.000 0.255 28 T C 1.311 175.918 174.700 -0.155 0.000 1.085 28 T CA 1.518 63.522 62.100 -0.160 0.000 1.109 28 T CB 0.219 68.921 68.868 -0.276 0.000 0.921 28 T HN 0.187 8.481 8.240 0.090 0.000 0.488 29 L N 2.241 123.533 121.223 0.113 0.000 2.198 29 L HA -0.372 4.172 4.340 0.340 0.000 0.218 29 L C 1.477 178.428 176.870 0.135 0.000 1.084 29 L CA 3.463 58.423 54.840 0.200 0.000 0.779 29 L CB -0.660 41.487 42.059 0.146 0.000 0.890 29 L HN 0.164 8.469 8.230 0.177 0.031 0.439 30 L N -3.451 117.813 121.223 0.069 0.000 2.023 30 L HA -0.302 4.029 4.340 -0.014 0.000 0.205 30 L C 2.465 179.286 176.870 -0.081 0.000 1.073 30 L CA 2.780 57.605 54.840 -0.025 0.000 0.745 30 L CB -1.614 40.400 42.059 -0.075 0.000 0.900 30 L HN -0.232 8.027 8.230 0.105 0.033 0.435 31 R N -1.275 119.134 120.500 -0.151 0.000 2.096 31 R HA -0.396 3.873 4.340 -0.118 0.000 0.240 31 R C 2.366 178.603 176.300 -0.105 0.000 1.139 31 R CA 2.889 58.887 56.100 -0.170 0.000 0.952 31 R CB -0.604 29.542 30.300 -0.257 0.000 0.854 31 R HN -0.068 8.025 8.270 -0.172 0.073 0.436 32 H N -1.263 117.811 119.070 0.007 0.000 2.274 32 H HA -0.350 4.212 4.556 0.010 0.000 0.296 32 H C 2.283 177.622 175.328 0.019 0.000 1.061 32 H CA 2.489 58.546 56.048 0.015 0.000 1.226 32 H CB -0.057 29.721 29.762 0.026 0.000 1.370 32 H HN -0.448 7.590 8.280 -0.402 0.000 0.507 33 E N -2.835 117.473 120.200 0.180 0.000 2.197 33 E HA -0.270 4.175 4.350 0.157 0.000 0.205 33 E C 1.256 177.887 176.600 0.053 0.000 1.029 33 E CA 1.611 58.087 56.400 0.128 0.000 0.828 33 E CB 0.390 30.173 29.700 0.138 0.000 0.737 33 E HN -0.668 7.824 8.360 0.219 0.000 0.464 34 G N -2.230 106.572 108.800 0.003 0.000 2.167 34 G HA2 -0.343 3.694 3.960 -0.016 0.000 0.194 34 G HA3 -0.343 3.619 3.960 0.003 0.000 0.194 34 G C -0.903 173.960 174.900 -0.063 0.000 1.027 34 G CA -0.321 44.769 45.100 -0.018 0.000 0.717 34 G HN -0.344 7.839 8.290 -0.004 0.104 0.501 35 I N 0.872 121.371 120.570 -0.117 0.000 2.337 35 I HA -0.173 3.926 4.170 -0.118 0.000 0.291 35 I C -0.685 175.381 176.117 -0.086 0.000 1.046 35 I CA 0.296 61.512 61.300 -0.141 0.000 1.324 35 I CB 0.474 38.312 38.000 -0.270 0.000 1.409 35 I HN -0.666 7.472 8.210 -0.120 0.000 0.494 36 E N 9.373 129.539 120.200 -0.057 0.000 2.200 36 E HA 0.215 4.536 4.350 -0.050 0.000 0.283 36 E C -1.014 175.565 176.600 -0.036 0.000 1.015 36 E CA -0.638 55.736 56.400 -0.044 0.000 0.819 36 E CB 0.781 30.462 29.700 -0.032 0.000 1.081 36 E HN 0.344 8.672 8.360 -0.053 0.000 0.397 37 T N 0.931 115.457 114.554 -0.046 0.000 2.861 37 T HA 0.219 4.590 4.350 -0.034 -0.041 0.287 37 T C -0.225 174.416 174.700 -0.098 0.000 1.003 37 T CA -1.726 60.343 62.100 -0.051 0.000 0.977 37 T CB 1.871 70.716 68.868 -0.038 0.000 0.996 37 T HN 0.151 8.360 8.240 -0.052 0.000 0.448 38 V N -0.234 119.568 119.914 -0.187 0.000 3.441 38 V HA 0.175 4.142 4.120 -0.254 0.000 0.300 38 V C -0.699 175.195 176.094 -0.333 0.000 1.062 38 V CA -1.851 60.215 62.300 -0.390 0.000 1.064 38 V CB 0.847 32.067 31.823 -1.004 0.000 1.197 38 V HN 0.029 8.121 8.190 -0.163 0.000 0.451 39 S N -1.343 114.125 115.700 -0.386 0.000 2.502 39 S HA -0.004 4.441 4.470 -0.041 0.000 0.228 39 S C 0.054 174.567 174.600 -0.145 0.000 1.061 39 S CA 0.123 58.241 58.200 -0.137 0.000 0.935 39 S CB 0.380 63.569 63.200 -0.018 0.000 0.809 39 S HN 0.076 8.088 8.310 -0.497 0.000 0.510 40 Y N -1.114 119.137 120.300 -0.082 0.000 2.158 40 Y HA -0.105 4.321 4.550 -0.206 0.000 0.365 40 Y C -1.483 174.042 175.900 -0.625 0.000 1.301 40 Y CA -1.387 56.571 58.100 -0.237 0.000 1.735 40 Y CB -0.452 37.903 38.460 -0.175 0.000 1.509 40 Y HN -0.781 7.121 8.280 -0.630 0.000 0.657 41 A N 0.141 122.630 122.820 -0.552 0.000 2.331 41 A HA 0.148 2.671 4.320 -2.995 0.000 0.283 41 A C -0.586 176.738 177.584 -0.434 0.000 1.142 41 A CA -0.345 50.968 52.037 -1.207 0.000 0.812 41 A CB 0.704 19.229 19.000 -0.792 0.000 1.074 41 A HN -0.026 7.994 8.150 -0.217 0.000 0.497 42 T N 0.079 114.429 114.554 -0.339 0.000 2.991 42 T HA 0.289 4.676 4.350 0.061 0.000 0.303 42 T C 0.687 175.487 174.700 0.168 0.000 1.015 42 T CA -1.280 60.851 62.100 0.053 0.000 1.007 42 T CB 2.515 71.479 68.868 0.160 0.000 1.034 42 T HN 0.229 8.129 8.240 -0.566 0.000 0.446 43 Q N 5.611 125.501 119.800 0.151 0.000 2.224 43 Q HA -0.447 4.011 4.340 0.197 0.000 0.213 43 Q C 0.270 176.469 176.000 0.331 0.000 0.998 43 Q CA 3.671 59.600 55.803 0.209 0.000 0.895 43 Q CB -0.010 28.820 28.738 0.153 0.000 0.926 43 Q HN 0.697 9.030 8.270 0.105 0.000 0.417 44 S N -3.409 112.497 115.700 0.344 0.000 2.610 44 S HA 0.629 5.593 4.470 0.506 -0.191 0.273 44 S C -0.752 174.095 174.600 0.411 0.000 1.274 44 S CA 0.731 59.200 58.200 0.448 0.000 1.023 44 S CB 1.243 64.750 63.200 0.513 0.000 0.962 44 S HN -0.380 8.079 8.310 0.288 0.024 0.523 45 L N 0.168 121.638 121.223 0.413 0.000 2.409 45 L HA 0.738 5.383 4.340 0.269 -0.144 0.255 45 L C -1.898 175.129 176.870 0.261 0.000 1.027 45 L CA -1.073 53.954 54.840 0.312 0.000 0.834 45 L CB 5.121 47.368 42.059 0.315 0.000 1.426 45 L HN 0.491 9.000 8.230 0.465 0.000 0.411 46 V N 1.695 121.688 119.914 0.131 0.000 2.443 46 V HA 0.654 4.877 4.120 -0.173 -0.207 0.293 46 V C -1.697 174.361 176.094 -0.059 0.000 1.021 46 V CA -3.008 59.260 62.300 -0.053 0.000 0.848 46 V CB 2.830 34.600 31.823 -0.087 0.000 0.998 46 V HN 0.164 8.419 8.190 0.108 0.000 0.424 47 V N 9.894 129.750 119.914 -0.095 0.000 2.405 47 V HA 0.000 4.130 4.120 0.017 0.000 0.264 47 V C -1.393 174.703 176.094 0.003 0.000 1.048 47 V CA -0.510 61.777 62.300 -0.022 0.000 0.966 47 V CB -0.832 30.981 31.823 -0.015 0.000 1.015 47 V HN 0.527 8.498 8.190 -0.177 0.113 0.477 48 A N 8.372 131.237 122.820 0.076 0.000 2.279 48 A HA 0.300 4.710 4.320 0.150 0.000 0.303 48 A C -0.349 177.352 177.584 0.196 0.000 1.108 48 A CA -0.672 51.465 52.037 0.166 0.000 0.830 48 A CB 1.928 21.056 19.000 0.214 0.000 1.106 48 A HN 0.589 8.672 8.150 0.086 0.118 0.493 49 N N -2.899 115.919 118.700 0.197 0.000 2.714 49 N HA -0.356 4.389 4.740 0.009 0.000 0.250 49 N C -0.643 174.894 175.510 0.045 0.000 1.117 49 N CA 1.166 54.272 53.050 0.093 0.000 0.719 49 N CB -1.297 37.289 38.487 0.164 0.000 1.081 49 N HN 0.468 8.985 8.380 0.227 0.000 0.557 50 G N -3.411 105.407 108.800 0.031 0.000 3.392 50 G HA2 0.178 4.135 3.960 -0.005 0.000 0.185 50 G HA3 0.178 4.137 3.960 -0.002 0.000 0.185 50 G C -1.626 173.250 174.900 -0.039 0.000 1.206 50 G CA -1.004 44.094 45.100 -0.004 0.000 0.776 50 G HN 0.174 8.458 8.290 0.049 0.035 0.697 51 G N -1.182 107.584 108.800 -0.056 0.000 2.881 51 G HA2 -0.370 3.539 3.960 -0.085 0.000 0.681 51 G HA3 -0.370 3.747 3.960 -0.143 -0.243 0.681 51 G C 1.408 176.264 174.900 -0.073 0.000 1.567 51 G CA -0.087 44.958 45.100 -0.092 0.000 1.013 51 G HN -0.484 7.780 8.290 -0.043 0.000 0.580 52 L N 2.074 123.255 121.223 -0.070 0.000 2.010 52 L HA -0.470 4.032 4.340 -0.037 -0.184 0.219 52 L C 2.619 179.456 176.870 -0.055 0.000 1.077 52 L CA 2.766 57.576 54.840 -0.051 0.000 0.773 52 L CB -0.476 41.556 42.059 -0.046 0.000 0.892 52 L HN 0.682 8.867 8.230 -0.075 0.000 0.436 53 G N -2.676 106.078 108.800 -0.075 0.000 2.550 53 G HA2 -0.373 3.553 3.960 -0.057 0.000 0.222 53 G HA3 -0.373 3.537 3.960 -0.084 0.000 0.222 53 G C 0.553 175.422 174.900 -0.052 0.000 1.113 53 G CA 2.054 47.114 45.100 -0.068 0.000 0.748 53 G HN -0.136 8.097 8.290 -0.099 -0.002 0.585 54 N N 1.622 120.292 118.700 -0.050 0.000 2.410 54 N HA 0.080 4.799 4.740 -0.036 0.000 0.231 54 N C -0.311 175.182 175.510 -0.028 0.000 1.172 54 N CA -1.374 51.654 53.050 -0.037 0.000 0.849 54 N CB -0.571 37.896 38.487 -0.032 0.000 1.116 54 N HN -0.286 7.913 8.380 -0.060 0.146 0.485 55 G N -1.944 106.839 108.800 -0.028 0.000 2.321 55 G HA2 -0.420 3.532 3.960 -0.022 0.000 0.287 55 G HA3 -0.420 3.528 3.960 -0.019 0.000 0.287 55 G C -1.535 173.353 174.900 -0.019 0.000 1.018 55 G CA 0.932 46.019 45.100 -0.022 0.000 0.855 55 G HN 0.328 8.481 8.290 -0.033 0.118 0.507 56 V N -0.575 119.326 119.914 -0.022 0.000 2.313 56 V HA 0.113 4.225 4.120 -0.013 0.000 0.278 56 V C -0.720 175.365 176.094 -0.015 0.000 1.017 56 V CA -1.216 61.074 62.300 -0.017 0.000 0.823 56 V CB 0.750 32.562 31.823 -0.018 0.000 1.010 56 V HN -0.848 7.303 8.190 -0.028 0.023 0.443 57 S N 8.084 123.778 115.700 -0.010 0.000 2.614 57 S HA 0.006 4.471 4.470 -0.008 0.000 0.265 57 S C -0.123 174.476 174.600 -0.002 0.000 1.303 57 S CA 0.380 58.576 58.200 -0.006 0.000 1.000 57 S CB 1.295 64.492 63.200 -0.004 0.000 0.935 57 S HN 0.464 8.769 8.310 -0.009 0.000 0.551 58 R N 1.701 122.203 120.500 0.003 0.000 2.081 58 R HA -0.262 4.083 4.340 0.009 0.000 0.235 58 R C 1.497 177.801 176.300 0.006 0.000 1.131 58 R CA 3.675 59.780 56.100 0.008 0.000 0.960 58 R CB 0.073 30.381 30.300 0.014 0.000 0.856 58 R HN 0.639 8.910 8.270 0.003 0.000 0.436 59 N N -1.855 116.847 118.700 0.004 0.000 2.571 59 N HA -0.121 4.621 4.740 0.004 0.000 0.189 59 N C 0.585 176.097 175.510 0.002 0.000 1.154 59 N CA 1.947 54.999 53.050 0.003 0.000 0.907 59 N CB -0.693 37.796 38.487 0.003 0.000 0.977 59 N HN 0.180 8.563 8.380 0.004 0.000 0.449 60 Q N -1.370 118.431 119.800 0.001 0.000 2.350 60 Q HA 0.044 4.384 4.340 0.001 0.000 0.225 60 Q C 0.346 176.347 176.000 0.001 0.000 0.878 60 Q CA 0.870 56.673 55.803 0.000 0.000 0.935 60 Q CB 0.847 29.584 28.738 -0.003 0.000 1.099 60 Q HN -0.503 7.546 8.270 0.001 0.222 0.527 61 L N -1.534 119.690 121.223 0.002 0.000 2.467 61 L HA 0.199 4.542 4.340 0.005 0.000 0.213 61 L C 1.241 178.116 176.870 0.008 0.000 1.053 61 L CA 1.179 56.022 54.840 0.005 0.000 0.847 61 L CB 1.126 43.187 42.059 0.004 0.000 1.075 61 L HN -0.511 7.605 8.230 0.002 0.116 0.479 62 L N 0.746 121.972 121.223 0.005 0.000 2.042 62 L HA -0.143 4.191 4.340 -0.010 0.000 0.210 62 L C -1.706 175.167 176.870 0.004 0.000 1.076 62 L CA 5.635 60.474 54.840 -0.002 0.000 0.749 62 L CB -2.491 39.566 42.059 -0.003 0.000 0.893 62 L HN 0.315 8.437 8.230 0.005 0.111 0.432 63 P HA -0.262 4.166 4.420 0.013 0.000 0.217 63 P C 1.695 179.008 177.300 0.022 0.000 1.151 63 P CA 3.309 66.416 63.100 0.013 0.000 0.849 63 P CB -0.579 31.126 31.700 0.009 0.000 0.787 64 V N -3.747 116.182 119.914 0.024 0.000 2.788 64 V HA -0.279 3.862 4.120 0.034 0.000 0.251 64 V C 1.385 177.521 176.094 0.070 0.000 1.068 64 V CA 3.541 65.863 62.300 0.037 0.000 1.090 64 V CB 0.060 31.899 31.823 0.026 0.000 0.710 64 V HN -0.612 7.468 8.190 0.018 0.121 0.467 65 L N -2.084 119.175 121.223 0.060 0.000 2.478 65 L HA -0.116 4.345 4.340 0.203 0.000 0.223 65 L C 2.110 179.031 176.870 0.085 0.000 1.140 65 L CA 1.869 56.758 54.840 0.082 0.000 0.842 65 L CB -0.731 41.300 42.059 -0.046 0.000 0.953 65 L HN -0.689 7.445 8.230 0.032 0.115 0.452 66 E N -1.289 118.946 120.200 0.058 0.000 2.099 66 E HA 0.006 4.593 4.350 0.064 -0.199 0.191 66 E C 0.810 177.463 176.600 0.087 0.000 0.962 66 E CA 1.599 58.036 56.400 0.062 0.000 0.826 66 E CB 0.750 30.467 29.700 0.029 0.000 0.788 66 E HN -0.284 7.942 8.360 0.044 0.160 0.461 67 K N -3.609 116.833 120.400 0.070 0.000 2.160 67 K HA -0.267 4.083 4.320 0.050 0.000 0.206 67 K C 1.000 177.647 176.600 0.077 0.000 1.047 67 K CA 2.238 58.561 56.287 0.060 0.000 0.930 67 K CB -0.381 32.145 32.500 0.043 0.000 0.720 67 K HN -0.500 7.786 8.250 0.059 0.000 0.450 68 C N -2.535 116.833 119.300 0.115 0.000 2.576 68 C HA -0.039 4.463 4.460 0.071 0.000 0.281 68 C C 0.054 175.131 174.990 0.146 0.000 1.292 68 C CA 1.756 60.844 59.018 0.116 0.000 1.697 68 C CB 1.577 29.397 27.740 0.132 0.000 2.109 68 C HN -0.617 7.673 8.230 0.133 0.019 0.497 69 G N -5.462 103.522 108.800 0.308 0.000 2.708 69 G HA2 0.236 4.427 3.960 0.192 0.000 0.289 69 G HA3 0.236 4.413 3.960 0.353 -0.005 0.289 69 G C -2.874 172.253 174.900 0.378 0.000 1.416 69 G CA -1.496 43.811 45.100 0.346 0.000 0.829 69 G HN -0.927 7.614 8.290 0.419 0.000 0.480 70 L N -0.993 120.406 121.223 0.292 0.000 2.455 70 L HA -0.046 4.350 4.340 0.092 0.000 0.272 70 L C -0.665 176.234 176.870 0.049 0.000 1.174 70 L CA 0.655 55.584 54.840 0.148 0.000 0.869 70 L CB 0.656 42.781 42.059 0.111 0.000 1.130 70 L HN 0.362 8.754 8.230 0.271 0.000 0.474 71 V N 3.244 123.113 119.914 -0.076 0.000 2.304 71 V HA -0.008 3.877 4.120 -0.391 0.000 0.269 71 V C -0.665 175.368 176.094 -0.103 0.000 1.036 71 V CA -1.122 61.056 62.300 -0.202 0.000 0.840 71 V CB -0.431 31.278 31.823 -0.190 0.000 1.036 71 V HN -0.074 8.098 8.190 -0.030 0.000 0.466 72 D N 9.766 130.111 120.400 -0.093 0.000 2.091 72 D HA -0.138 4.471 4.640 -0.052 0.000 0.199 72 D C -0.323 175.925 176.300 -0.087 0.000 0.980 72 D CA 2.347 56.303 54.000 -0.073 0.000 0.831 72 D CB 1.372 42.128 40.800 -0.073 0.000 0.987 72 D HN 0.570 8.876 8.370 -0.107 0.000 0.460 73 A N -2.778 119.983 122.820 -0.099 0.000 2.437 73 A HA 0.274 4.576 4.320 -0.029 0.000 0.293 73 A C -2.546 175.083 177.584 0.075 0.000 1.038 73 A CA -0.304 51.698 52.037 -0.059 0.000 0.708 73 A CB 2.067 20.952 19.000 -0.190 0.000 1.251 73 A HN -0.312 7.774 8.150 -0.106 0.000 0.409 74 L N 5.036 126.331 121.223 0.121 0.000 2.301 74 L HA 0.406 4.985 4.340 0.237 -0.096 0.278 74 L C -1.480 175.540 176.870 0.249 0.000 1.022 74 L CA -0.707 54.241 54.840 0.180 0.000 0.854 74 L CB 1.148 43.250 42.059 0.072 0.000 1.226 74 L HN 0.194 8.472 8.230 0.079 0.000 0.429 75 L N 7.512 128.980 121.223 0.408 0.000 2.313 75 L HA 0.184 4.697 4.340 0.289 0.000 0.282 75 L C -1.650 175.344 176.870 0.207 0.000 1.092 75 L CA 0.057 55.096 54.840 0.331 0.000 0.831 75 L CB 1.575 43.824 42.059 0.317 0.000 1.159 75 L HN 0.818 9.388 8.230 0.567 0.000 0.442 76 M N 6.960 126.643 119.600 0.138 0.000 1.987 76 M HA 0.442 4.951 4.480 0.050 0.000 0.298 76 M C -2.294 174.032 176.300 0.043 0.000 0.892 76 M CA -2.967 52.373 55.300 0.067 0.000 0.885 76 M CB 0.624 33.246 32.600 0.038 0.000 1.469 76 M HN 0.412 8.785 8.290 0.138 0.000 0.389 77 P HA 0.367 4.805 4.420 0.031 0.000 0.271 77 P C -2.266 174.998 177.300 -0.060 0.000 1.216 77 P CA -1.759 61.342 63.100 0.003 0.000 0.771 77 P CB -0.694 31.016 31.700 0.016 0.000 0.864 78 P HA -0.032 4.359 4.420 -0.048 0.000 0.271 78 P C -1.111 176.144 177.300 -0.075 0.000 1.216 78 P CA -0.115 62.956 63.100 -0.048 0.000 0.776 78 P CB 0.869 32.555 31.700 -0.022 0.000 0.881 79 N N -2.661 115.992 118.700 -0.079 0.000 2.735 79 N HA -0.359 4.335 4.740 -0.077 0.000 0.248 79 N C -1.184 174.237 175.510 -0.147 0.000 1.083 79 N CA 1.218 54.215 53.050 -0.087 0.000 0.703 79 N CB -1.017 37.435 38.487 -0.057 0.000 1.005 79 N HN 0.358 8.698 8.380 -0.067 0.000 0.550 80 K N -1.309 118.956 120.400 -0.224 0.000 2.507 80 K HA 0.554 4.627 4.320 -0.411 0.000 0.252 80 K C -1.917 174.442 176.600 -0.401 0.000 0.943 80 K CA -3.322 52.699 56.287 -0.443 0.000 0.808 80 K CB 2.125 34.208 32.500 -0.695 0.000 1.142 80 K HN -0.662 7.465 8.250 -0.184 0.013 0.426 81 P HA 0.122 4.799 4.420 -0.113 -0.325 0.234 81 P C -2.202 175.043 177.300 -0.091 0.000 1.167 81 P CA 0.748 63.763 63.100 -0.141 0.000 0.763 81 P CB 0.388 32.063 31.700 -0.043 0.000 0.835 82 Y N -7.662 112.577 120.300 -0.102 0.000 2.485 82 Y HA 1.007 5.668 4.550 -0.169 -0.212 0.345 82 Y C -1.417 174.279 175.900 -0.341 0.000 0.998 82 Y CA -3.798 54.178 58.100 -0.208 0.000 1.059 82 Y CB 2.630 40.951 38.460 -0.231 0.000 1.234 82 Y HN -0.731 6.978 8.280 -0.813 0.084 0.461 83 S N -0.325 115.221 115.700 -0.256 0.000 2.740 83 S HA 0.651 4.947 4.470 -0.291 0.000 0.300 83 S C -1.833 172.370 174.600 -0.662 0.000 1.147 83 S CA -1.129 56.864 58.200 -0.345 0.000 0.871 83 S CB 3.451 66.585 63.200 -0.110 0.000 1.173 83 S HN 0.158 8.348 8.310 -0.200 0.000 0.510 84 F N -1.736 118.225 119.950 0.018 0.000 2.556 84 F HA 0.696 5.451 4.527 0.022 -0.215 0.314 84 F C -1.752 174.119 175.800 0.118 0.000 1.106 84 F CA -1.658 56.322 58.000 -0.033 0.000 0.911 84 F CB 4.399 43.178 39.000 -0.369 0.000 1.190 84 F HN 0.654 9.012 8.300 0.097 0.000 0.448 85 A N 1.420 124.466 122.820 0.376 0.000 2.380 85 A HA 0.691 5.316 4.320 0.336 -0.103 0.315 85 A C -2.085 175.768 177.584 0.448 0.000 1.101 85 A CA -1.901 50.336 52.037 0.332 0.000 0.771 85 A CB 3.683 22.752 19.000 0.115 0.000 1.287 85 A HN 0.826 9.081 8.150 0.354 0.107 0.436 86 R N 1.457 122.098 120.500 0.235 0.000 2.473 86 R HA 0.453 4.975 4.340 0.302 0.000 0.303 86 R C -1.378 174.920 176.300 -0.003 0.000 1.002 86 R CA -0.888 55.300 56.100 0.147 0.000 0.884 86 R CB 2.394 32.620 30.300 -0.124 0.000 1.173 86 R HN 0.339 8.671 8.270 0.103 0.000 0.464 87 Y N 4.290 124.655 120.300 0.107 0.000 2.289 87 Y HA 0.439 5.241 4.550 0.070 -0.210 0.332 87 Y C 0.959 176.882 175.900 0.039 0.000 1.324 87 Y CA 0.584 58.730 58.100 0.077 0.000 1.478 87 Y CB 1.330 39.849 38.460 0.098 0.000 1.378 87 Y HN -0.260 8.281 8.280 0.436 0.000 0.558 88 R N -0.716 119.916 120.500 0.221 0.000 2.080 88 R HA -0.053 4.327 4.340 0.066 0.000 0.222 88 R C -0.786 175.575 176.300 0.101 0.000 1.107 88 R CA 1.054 57.221 56.100 0.112 0.000 0.980 88 R CB 0.787 31.139 30.300 0.086 0.000 0.879 88 R HN 0.149 8.599 8.270 0.300 0.000 0.439 89 T N -6.313 108.314 114.554 0.123 0.000 2.886 89 T HA 0.243 4.627 4.350 0.057 0.000 0.292 89 T C 0.605 175.341 174.700 0.060 0.000 1.012 89 T CA -2.305 59.838 62.100 0.072 0.000 0.982 89 T CB 2.652 71.548 68.868 0.046 0.000 1.018 89 T HN -0.641 7.702 8.240 0.171 0.000 0.451 90 T N 6.430 121.006 114.554 0.037 0.000 2.592 90 T HA -0.608 3.764 4.350 0.037 0.000 0.267 90 T C 1.490 176.180 174.700 -0.017 0.000 1.060 90 T CA 5.184 67.291 62.100 0.012 0.000 1.167 90 T CB -0.357 68.501 68.868 -0.018 0.000 0.863 90 T HN 0.478 8.737 8.240 0.032 0.000 0.431 91 E N -0.134 120.057 120.200 -0.015 0.000 2.149 91 E HA -0.452 3.892 4.350 -0.010 0.000 0.215 91 E C 2.498 179.069 176.600 -0.049 0.000 1.055 91 E CA 3.404 59.794 56.400 -0.017 0.000 0.870 91 E CB -0.559 29.138 29.700 -0.005 0.000 0.764 91 E HN 0.376 8.732 8.360 -0.007 0.000 0.463 92 E N -1.562 118.590 120.200 -0.079 0.000 2.023 92 E HA -0.354 3.918 4.350 -0.131 0.000 0.196 92 E C 2.216 178.497 176.600 -0.532 0.000 1.003 92 E CA 2.322 58.599 56.400 -0.206 0.000 0.809 92 E CB -0.745 28.906 29.700 -0.082 0.000 0.755 92 E HN -0.491 7.852 8.360 -0.031 -0.002 0.449 93 S N 0.169 115.506 115.700 -0.605 0.000 2.380 93 S HA -0.516 3.090 4.470 -1.440 0.000 0.229 93 S C 2.088 176.636 174.600 -0.085 0.000 1.050 93 S CA 3.508 61.377 58.200 -0.553 0.000 1.100 93 S CB -0.182 63.039 63.200 0.035 0.000 0.984 93 S HN -0.562 7.557 8.310 -0.319 0.000 0.434 94 K N 0.863 121.339 120.400 0.126 0.000 2.020 94 K HA -0.428 4.345 4.320 0.754 0.000 0.212 94 K C 1.954 178.676 176.600 0.204 0.000 1.050 94 K CA 3.392 59.890 56.287 0.352 0.000 0.929 94 K CB -0.316 32.319 32.500 0.225 0.000 0.714 94 K HN -0.471 7.807 8.250 0.047 0.000 0.443 95 R N -0.774 119.750 120.500 0.041 0.000 2.119 95 R HA -0.426 3.936 4.340 0.038 0.000 0.246 95 R C 1.809 178.104 176.300 -0.008 0.000 1.146 95 R CA 3.328 59.433 56.100 0.007 0.000 0.962 95 R CB -0.160 30.121 30.300 -0.031 0.000 0.863 95 R HN -0.184 8.082 8.270 -0.007 0.000 0.442 96 A N -2.819 119.966 122.820 -0.060 0.000 1.970 96 A HA -0.168 4.158 4.320 0.009 0.000 0.216 96 A C 2.012 179.605 177.584 0.014 0.000 1.170 96 A CA 2.245 54.278 52.037 -0.006 0.000 0.645 96 A CB -0.526 18.502 19.000 0.046 0.000 0.816 96 A HN -0.128 7.827 8.150 -0.171 0.092 0.447 97 Y N -0.420 119.820 120.300 -0.100 0.000 2.242 97 Y HA -0.336 4.085 4.550 -0.214 0.000 0.291 97 Y C 0.730 176.535 175.900 -0.158 0.000 1.137 97 Y CA 3.284 61.256 58.100 -0.212 0.000 1.181 97 Y CB 0.327 38.484 38.460 -0.506 0.000 0.989 97 Y HN -0.165 8.095 8.280 0.145 0.108 0.527 98 V N -5.850 113.946 119.914 -0.197 0.000 3.235 98 V HA -0.223 3.606 4.120 -0.486 0.000 0.259 98 V C 0.703 176.689 176.094 -0.181 0.000 1.133 98 V CA 1.268 63.419 62.300 -0.248 0.000 1.128 98 V CB 0.182 31.988 31.823 -0.028 0.000 0.757 98 V HN 0.077 8.277 8.190 0.040 0.015 0.469 99 T N 0.278 114.758 114.554 -0.123 0.000 2.990 99 T HA 0.038 4.332 4.350 -0.093 0.000 0.237 99 T C 0.800 175.431 174.700 -0.114 0.000 1.009 99 T CA 2.021 64.066 62.100 -0.093 0.000 1.195 99 T CB 1.100 69.943 68.868 -0.042 0.000 0.885 99 T HN -0.642 7.392 8.240 -0.093 0.151 0.424 100 L N -0.792 120.378 121.223 -0.088 0.000 2.012 100 L HA -0.364 3.934 4.340 -0.070 0.000 0.210 100 L C 0.726 177.492 176.870 -0.174 0.000 1.073 100 L CA 2.408 57.197 54.840 -0.086 0.000 0.748 100 L CB -0.548 41.502 42.059 -0.015 0.000 0.891 100 L HN -0.103 7.984 8.230 -0.056 0.109 0.431 101 N N -2.127 116.428 118.700 -0.241 0.000 2.365 101 N HA -0.516 4.022 4.740 -0.336 0.000 0.265 101 N C 1.039 176.280 175.510 -0.447 0.000 1.288 101 N CA 2.224 55.057 53.050 -0.362 0.000 0.869 101 N CB -0.211 37.994 38.487 -0.470 0.000 1.071 101 N HN -0.849 7.394 8.380 -0.228 0.000 0.480 102 G N 6.023 114.394 108.800 -0.716 0.000 2.268 102 G HA2 -0.437 2.862 3.960 -1.101 0.000 0.240 102 G HA3 -0.437 3.241 3.960 -0.470 0.000 0.240 102 G C -0.680 173.998 174.900 -0.370 0.000 1.010 102 G CA -0.023 44.670 45.100 -0.678 0.000 0.618 102 G HN 0.566 8.329 8.290 -0.877 0.000 0.516 103 K N 1.740 121.978 120.400 -0.269 0.000 2.295 103 K HA -0.022 4.218 4.320 -0.134 0.000 0.270 103 K C -0.974 175.546 176.600 -0.133 0.000 1.011 103 K CA 0.310 56.501 56.287 -0.159 0.000 0.953 103 K CB 1.254 33.684 32.500 -0.116 0.000 0.956 103 K HN -0.144 7.716 8.250 -0.284 0.220 0.477 104 E N 1.504 121.653 120.200 -0.086 0.000 2.250 104 E HA 0.638 5.166 4.350 -0.062 -0.215 0.265 104 E C -0.194 176.381 176.600 -0.041 0.000 1.033 104 E CA -0.588 55.777 56.400 -0.058 0.000 0.888 104 E CB 1.486 31.162 29.700 -0.040 0.000 1.151 104 E HN 0.009 8.323 8.360 -0.076 0.000 0.412 105 V N -4.417 115.480 119.914 -0.028 0.000 2.852 105 V HA 0.298 4.407 4.120 -0.019 0.000 0.300 105 V C -1.067 175.018 176.094 -0.014 0.000 1.205 105 V CA -0.895 61.394 62.300 -0.020 0.000 0.940 105 V CB 3.226 35.038 31.823 -0.018 0.000 1.047 105 V HN 0.124 8.375 8.190 -0.025 -0.076 0.429 106 V N 6.448 126.355 119.914 -0.011 0.000 2.529 106 V HA -0.185 4.081 4.120 -0.009 -0.152 0.292 106 V C -0.134 175.955 176.094 -0.009 0.000 1.028 106 V CA 0.977 63.272 62.300 -0.009 0.000 1.074 106 V CB 0.250 32.068 31.823 -0.008 0.000 0.958 106 V HN 0.273 8.456 8.190 -0.011 0.000 0.481 107 D N 6.593 126.988 120.400 -0.009 0.000 2.478 107 D HA -0.047 4.588 4.640 -0.009 0.000 0.269 107 D C -0.593 175.702 176.300 -0.009 0.000 1.232 107 D CA -1.295 52.699 54.000 -0.009 0.000 1.059 107 D CB 2.265 43.058 40.800 -0.011 0.000 1.104 107 D HN -0.155 8.103 8.370 -0.009 0.106 0.566 108 D N -1.676 118.718 120.400 -0.010 0.000 2.133 108 D HA -0.227 4.408 4.640 -0.008 0.000 0.195 108 D C 1.686 177.981 176.300 -0.008 0.000 0.997 108 D CA 2.684 56.679 54.000 -0.009 0.000 0.840 108 D CB 0.285 41.079 40.800 -0.010 0.000 0.947 108 D HN -0.256 8.108 8.370 -0.011 0.000 0.452 109 L N -3.235 117.982 121.223 -0.009 0.000 2.191 109 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 109 L C 0.999 177.864 176.870 -0.007 0.000 1.103 109 L CA 0.820 55.655 54.840 -0.009 0.000 0.769 109 L CB 0.515 42.568 42.059 -0.010 0.000 0.908 109 L HN -0.443 8.172 8.230 -0.011 -0.391 0.438 110 G N -4.148 104.648 108.800 -0.007 0.000 2.154 110 G HA2 -0.344 3.659 3.960 -0.006 0.000 0.186 110 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.186 110 G C -0.986 173.910 174.900 -0.007 0.000 1.000 110 G CA -0.675 44.421 45.100 -0.007 0.000 0.664 110 G HN -0.420 7.857 8.290 -0.008 0.009 0.513 111 Q N 0.313 120.109 119.800 -0.007 0.000 2.293 111 Q HA 0.162 4.498 4.340 -0.006 0.000 0.261 111 Q C -0.293 175.703 176.000 -0.007 0.000 0.960 111 Q CA -1.667 54.132 55.803 -0.007 0.000 0.882 111 Q CB 2.106 30.840 28.738 -0.007 0.000 1.275 111 Q HN 0.108 8.720 8.270 -0.008 -0.347 0.445 112 K N 4.928 125.324 120.400 -0.007 0.000 2.412 112 K HA -0.195 4.190 4.320 -0.010 -0.071 0.284 112 K C -0.618 175.978 176.600 -0.006 0.000 1.046 112 K CA 0.754 57.036 56.287 -0.008 0.000 0.999 112 K CB -0.075 32.419 32.500 -0.010 0.000 0.941 112 K HN 0.347 8.594 8.250 -0.006 0.000 0.474 113 I N 5.222 125.788 120.570 -0.007 0.000 2.562 113 I HA 0.217 4.391 4.170 0.007 0.000 0.301 113 I C -0.524 175.593 176.117 -0.001 0.000 1.003 113 I CA -1.403 59.898 61.300 0.001 0.000 1.127 113 I CB 3.277 41.278 38.000 0.001 0.000 1.304 113 I HN 0.672 8.762 8.210 -0.010 0.114 0.446 114 T N 7.675 122.243 114.554 0.024 0.000 2.738 114 T HA 0.130 4.443 4.350 -0.061 0.000 0.298 114 T C -0.837 173.893 174.700 0.050 0.000 0.962 114 T CA 0.078 62.181 62.100 0.006 0.000 0.972 114 T CB -0.193 68.713 68.868 0.062 0.000 0.928 114 T HN 0.278 8.545 8.240 0.044 0.000 0.474 115 L N 6.076 127.267 121.223 -0.053 0.000 2.334 115 L HA 0.434 5.007 4.340 0.153 -0.142 0.275 115 L C -1.321 175.461 176.870 -0.146 0.000 1.036 115 L CA -1.474 53.371 54.840 0.008 0.000 0.807 115 L CB 1.854 43.908 42.059 -0.008 0.000 1.231 115 L HN -0.343 7.822 8.230 -0.110 0.000 0.438 116 Y N -0.266 120.033 120.300 -0.002 0.000 2.331 116 Y HA 0.175 4.805 4.550 -0.091 -0.135 0.334 116 Y C -0.874 174.992 175.900 -0.057 0.000 0.960 116 Y CA -1.016 57.046 58.100 -0.064 0.000 1.130 116 Y CB 2.391 40.784 38.460 -0.111 0.000 1.164 116 Y HN -0.191 8.139 8.280 0.268 0.111 0.458 117 L N 5.203 126.443 121.223 0.027 0.000 2.275 117 L HA 0.555 5.197 4.340 0.057 -0.268 0.288 117 L C -0.457 176.488 176.870 0.125 0.000 1.046 117 L CA -0.814 54.059 54.840 0.054 0.000 0.805 117 L CB 0.807 42.892 42.059 0.044 0.000 1.193 117 L HN 0.280 8.462 8.230 -0.080 0.000 0.426 118 N N 2.246 120.984 118.700 0.064 0.000 2.319 118 N HA 0.204 4.992 4.740 0.080 0.000 0.305 118 N C -1.337 174.102 175.510 -0.119 0.000 1.103 118 N CA -1.770 51.279 53.050 -0.002 0.000 0.815 118 N CB 3.609 42.099 38.487 0.006 0.000 1.288 118 N HN 0.010 8.416 8.380 0.044 0.000 0.493 119 F N 0.823 120.670 119.950 -0.171 0.000 2.504 119 F HA -0.063 4.376 4.527 -0.148 0.000 0.369 119 F C -0.396 175.317 175.800 -0.145 0.000 1.082 119 F CA 0.043 57.905 58.000 -0.231 0.000 1.216 119 F CB -0.011 38.730 39.000 -0.433 0.000 1.108 119 F HN 0.635 8.714 8.300 -0.369 0.000 0.554 120 V N -0.819 119.200 119.914 0.175 0.000 2.531 120 V HA 0.513 4.654 4.120 0.036 0.000 0.301 120 V C -0.763 175.414 176.094 0.138 0.000 1.034 120 V CA -3.776 58.591 62.300 0.112 0.000 0.865 120 V CB 2.591 34.505 31.823 0.152 0.000 0.995 120 V HN -0.499 7.850 8.190 0.264 0.000 0.424 121 E N 6.238 126.502 120.200 0.107 0.000 2.072 121 E HA -0.322 4.165 4.350 0.230 0.000 0.190 121 E C -0.221 176.475 176.600 0.160 0.000 0.982 121 E CA 2.542 59.053 56.400 0.184 0.000 0.803 121 E CB -0.041 29.803 29.700 0.240 0.000 0.755 121 E HN 0.492 8.880 8.360 0.046 0.000 0.453 122 K N -2.126 118.335 120.400 0.100 0.000 2.443 122 K HA 0.284 4.706 4.320 0.170 0.000 0.251 122 K C -2.128 174.422 176.600 -0.083 0.000 0.972 122 K CA -0.543 55.790 56.287 0.076 0.000 0.833 122 K CB 2.538 35.068 32.500 0.049 0.000 1.317 122 K HN -0.420 7.871 8.250 0.067 0.000 0.441 123 V N -1.255 118.525 119.914 -0.224 0.000 2.969 123 V HA 0.136 3.830 4.120 -0.711 0.000 0.304 123 V C -0.850 174.758 176.094 -0.810 0.000 1.192 123 V CA -1.393 60.433 62.300 -0.790 0.000 0.962 123 V CB 4.297 35.283 31.823 -1.396 0.000 1.045 123 V HN 0.034 8.218 8.190 -0.011 0.000 0.428 124 Q N 2.494 121.858 119.800 -0.726 0.000 2.736 124 Q HA -0.057 4.155 4.340 -0.213 0.000 0.234 124 Q C -0.555 175.224 176.000 -0.368 0.000 1.354 124 Q CA 0.358 55.925 55.803 -0.394 0.000 0.891 124 Q CB -1.164 27.419 28.738 -0.259 0.000 1.665 124 Q HN 0.283 8.059 8.270 -0.823 0.000 0.563 125 W N 3.898 125.126 121.300 -0.119 0.000 2.093 125 W HA -0.087 4.540 4.660 -0.055 0.000 0.352 125 W C 1.126 177.630 176.519 -0.026 0.000 1.294 125 W CA -1.012 56.297 57.345 -0.060 0.000 1.290 125 W CB 0.424 29.860 29.460 -0.040 0.000 1.149 125 W HN 0.209 8.320 8.180 -0.058 0.034 0.606 126 S N 2.388 118.259 115.700 0.285 0.000 2.699 126 S HA 0.118 4.658 4.470 0.116 0.000 0.251 126 S C -0.836 173.841 174.600 0.128 0.000 1.179 126 S CA -0.448 57.847 58.200 0.158 0.000 1.200 126 S CB -1.016 62.264 63.200 0.133 0.000 0.848 126 S HN 0.116 8.664 8.310 0.397 0.000 0.472 127 G N 1.439 110.320 108.800 0.136 0.000 2.706 127 G HA2 0.204 4.198 3.960 0.057 0.000 0.297 127 G HA3 0.204 4.197 3.960 0.055 0.000 0.297 127 G C -2.957 171.982 174.900 0.064 0.000 1.403 127 G CA -0.948 44.198 45.100 0.076 0.000 0.954 127 G HN -0.869 7.433 8.290 0.187 0.100 0.500 128 P HA 0.116 4.558 4.420 0.036 0.000 0.269 128 P C -0.857 176.456 177.300 0.022 0.000 1.263 128 P CA -0.361 62.757 63.100 0.030 0.000 0.813 128 P CB 0.494 32.206 31.700 0.019 0.000 0.868 129 S N 5.045 120.764 115.700 0.032 0.000 2.519 129 S HA -0.121 4.356 4.470 0.012 0.000 0.310 129 S C 0.221 174.828 174.600 0.012 0.000 1.201 129 S CA 0.161 58.375 58.200 0.024 0.000 1.179 129 S CB -0.097 63.127 63.200 0.041 0.000 1.104 129 S HN 0.047 8.383 8.310 0.044 0.000 0.527 130 S N 4.693 120.393 115.700 0.001 0.000 2.516 130 S HA -0.047 4.424 4.470 0.002 0.000 0.282 130 S C 0.420 175.020 174.600 -0.000 0.000 1.286 130 S CA 0.770 58.969 58.200 -0.002 0.000 1.066 130 S CB 0.508 63.703 63.200 -0.008 0.000 0.884 130 S HN 0.151 8.457 8.310 -0.007 0.000 0.491 131 G N 0.000 108.801 108.800 0.002 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 131 G CA 0.000 45.101 45.100 0.002 0.000 0.502 131 G HN 0.000 8.291 8.290 0.002 0.000 0.925