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 1swf_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXXXXXS RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VXXXXXXXXX S 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.451 177.584 -0.222 0.000 1.274 13 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 13 A CB 0.000 19.087 19.000 0.145 0.000 0.831 14 E N 0.937 121.116 120.200 -0.035 0.000 2.047 14 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 14 E C 1.994 178.516 176.600 -0.131 0.000 0.987 14 E CA 1.460 57.796 56.400 -0.107 0.000 0.799 14 E CB -0.147 29.591 29.700 0.064 0.000 0.752 14 E HN 0.650 nan 8.360 nan 0.000 0.449 15 A N 0.613 123.397 122.820 -0.061 0.000 1.930 15 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 15 A C 2.340 179.890 177.584 -0.057 0.000 1.175 15 A CA 1.528 53.540 52.037 -0.041 0.000 0.627 15 A CB -0.892 18.108 19.000 -0.000 0.000 0.815 15 A HN 0.446 nan 8.150 nan 0.000 0.443 16 G N -0.052 108.695 108.800 -0.087 0.000 2.394 16 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.214 16 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.214 16 G C 1.483 176.297 174.900 -0.144 0.000 1.176 16 G CA 1.012 46.076 45.100 -0.060 0.000 0.786 16 G HN 0.448 nan 8.290 nan 0.000 0.533 17 I N 1.097 121.405 120.570 -0.437 0.000 2.439 17 I HA -0.044 4.126 4.170 -0.001 0.000 0.251 17 I C 0.937 177.114 176.117 0.100 0.000 1.139 17 I CA 0.339 61.511 61.300 -0.212 0.000 1.438 17 I CB -0.374 37.309 38.000 -0.528 0.000 1.085 17 I HN -0.057 nan 8.210 nan 0.000 0.427 18 T N 1.917 116.436 114.554 -0.059 0.000 2.829 18 T HA 0.421 4.770 4.350 -0.001 0.000 0.293 18 T C 0.350 175.041 174.700 -0.015 0.000 0.970 18 T CA 0.730 62.808 62.100 -0.037 0.000 1.168 18 T CB 0.528 69.351 68.868 -0.076 0.000 0.911 18 T HN 0.666 nan 8.240 nan 0.000 0.535 19 G N 2.862 111.655 108.800 -0.011 0.000 2.332 19 G HA2 0.275 4.234 3.960 -0.001 0.000 0.265 19 G HA3 0.275 4.234 3.960 -0.001 0.000 0.265 19 G C -1.007 173.797 174.900 -0.159 0.000 1.329 19 G CA -0.882 44.140 45.100 -0.131 0.000 0.949 19 G HN 0.655 nan 8.290 nan 0.000 0.476 20 T N 0.467 114.824 114.554 -0.329 0.000 2.829 20 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 20 T C -1.246 173.161 174.700 -0.488 0.000 0.999 20 T CA 0.086 62.006 62.100 -0.299 0.000 0.983 20 T CB 1.228 69.977 68.868 -0.199 0.000 0.968 20 T HN 0.483 nan 8.240 nan 0.000 0.446 21 W N 2.117 123.125 121.300 -0.486 0.000 2.962 21 W HA 0.667 5.327 4.660 -0.001 0.000 0.341 21 W C -0.980 175.492 176.519 -0.077 0.000 1.155 21 W CA -0.957 56.149 57.345 -0.397 0.000 1.165 21 W CB 1.259 30.131 29.460 -0.980 0.000 1.435 21 W HN 0.724 nan 8.180 nan 0.000 0.546 22 Y N 1.082 121.545 120.300 0.271 0.000 2.571 22 Y HA 0.666 5.216 4.550 -0.001 0.000 0.341 22 Y C -0.799 175.291 175.900 0.317 0.000 1.076 22 Y CA -1.561 56.696 58.100 0.263 0.000 1.029 22 Y CB 0.931 39.450 38.460 0.097 0.000 1.308 22 Y HN 0.507 nan 8.280 nan 0.000 0.461 23 N N 1.313 119.905 118.700 -0.180 0.000 2.815 23 N HA 0.193 4.933 4.740 -0.001 0.000 0.315 23 N C 0.733 176.049 175.510 -0.323 0.000 1.320 23 N CA -0.328 52.409 53.050 -0.522 0.000 0.846 23 N CB 0.390 38.432 38.487 -0.741 0.000 1.344 23 N HN 0.804 nan 8.380 nan 0.000 0.593 24 Q N -0.075 119.590 119.800 -0.225 0.000 2.030 24 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 24 Q C 1.702 177.723 176.000 0.034 0.000 0.986 24 Q CA 1.473 57.242 55.803 -0.057 0.000 0.843 24 Q CB -1.073 27.648 28.738 -0.029 0.000 0.904 24 Q HN 0.670 nan 8.270 nan 0.000 0.420 25 L N 0.553 121.796 121.223 0.033 0.000 2.447 25 L HA -0.080 4.259 4.340 -0.001 0.000 0.225 25 L C 1.332 178.264 176.870 0.102 0.000 1.148 25 L CA 1.294 56.173 54.840 0.066 0.000 0.808 25 L CB -0.419 41.681 42.059 0.068 0.000 0.928 25 L HN 0.697 nan 8.230 nan 0.000 0.448 26 G N -2.116 106.770 108.800 0.144 0.000 2.176 26 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.232 26 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.232 26 G C 0.414 175.432 174.900 0.195 0.000 0.986 26 G CA 0.225 45.441 45.100 0.193 0.000 0.643 26 G HN 0.304 nan 8.290 nan 0.000 0.522 27 S N 0.937 116.756 115.700 0.199 0.000 2.579 27 S HA 0.568 5.038 4.470 -0.001 0.000 0.275 27 S C 0.583 175.279 174.600 0.160 0.000 1.345 27 S CA 0.767 59.083 58.200 0.194 0.000 1.031 27 S CB 1.322 64.731 63.200 0.349 0.000 0.892 27 S HN 1.356 nan 8.310 nan 0.000 0.529 28 T N 0.008 114.553 114.554 -0.014 0.000 2.906 28 T HA 0.765 5.114 4.350 -0.001 0.000 0.295 28 T C -0.899 173.692 174.700 -0.181 0.000 1.061 28 T CA -0.943 61.154 62.100 -0.005 0.000 1.000 28 T CB 1.172 70.066 68.868 0.042 0.000 1.103 28 T HN 0.560 nan 8.240 nan 0.000 0.486 29 F N 0.325 120.133 119.950 -0.237 0.000 2.591 29 F HA 0.850 5.376 4.527 -0.001 0.000 0.309 29 F C -2.252 173.473 175.800 -0.125 0.000 1.098 29 F CA -1.812 56.016 58.000 -0.287 0.000 0.937 29 F CB 0.968 39.689 39.000 -0.464 0.000 1.250 29 F HN 0.463 nan 8.300 nan 0.000 0.447 30 I N 4.686 125.309 120.570 0.089 0.000 2.378 30 I HA 0.683 4.853 4.170 -0.001 0.000 0.291 30 I C -0.782 175.384 176.117 0.081 0.000 0.992 30 I CA -1.025 60.292 61.300 0.028 0.000 1.154 30 I CB 1.594 39.588 38.000 -0.010 0.000 1.315 30 I HN 0.692 nan 8.210 nan 0.000 0.448 31 V N 5.101 125.055 119.914 0.067 0.000 2.841 31 V HA 0.628 4.748 4.120 -0.001 0.000 0.310 31 V C -0.660 175.418 176.094 -0.028 0.000 1.090 31 V CA -0.156 62.154 62.300 0.017 0.000 0.930 31 V CB 2.620 34.466 31.823 0.039 0.000 1.014 31 V HN 0.820 nan 8.190 nan 0.000 0.425 32 T N 5.833 120.354 114.554 -0.055 0.000 2.758 32 T HA 0.726 5.075 4.350 -0.001 0.000 0.285 32 T C -0.063 174.586 174.700 -0.084 0.000 0.981 32 T CA 0.017 62.081 62.100 -0.059 0.000 0.965 32 T CB 1.350 70.195 68.868 -0.038 0.000 0.927 32 T HN 1.078 nan 8.240 nan 0.000 0.448 33 A N 2.879 125.622 122.820 -0.127 0.000 2.301 33 A HA 0.771 5.090 4.320 -0.001 0.000 0.298 33 A C 0.726 178.306 177.584 -0.007 0.000 1.185 33 A CA -0.615 51.320 52.037 -0.171 0.000 0.830 33 A CB 0.406 19.102 19.000 -0.506 0.000 1.112 33 A HN 0.943 nan 8.150 nan 0.000 0.508 34 G N -0.227 108.649 108.800 0.127 0.000 2.437 34 G HA2 0.513 4.472 3.960 -0.001 0.000 0.319 34 G HA3 0.513 4.472 3.960 -0.001 0.000 0.319 34 G C 0.896 175.910 174.900 0.189 0.000 1.158 34 G CA 0.089 45.264 45.100 0.125 0.000 0.899 34 G HN 1.263 nan 8.290 nan 0.000 0.502 35 A N 0.388 123.271 122.820 0.104 0.000 2.067 35 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 35 A C 1.853 179.461 177.584 0.040 0.000 1.158 35 A CA 2.000 54.090 52.037 0.088 0.000 0.661 35 A CB -0.218 18.811 19.000 0.047 0.000 0.801 35 A HN 0.633 nan 8.150 nan 0.000 0.452 36 D N -2.160 118.255 120.400 0.025 0.000 2.347 36 D HA 0.229 4.869 4.640 -0.001 0.000 0.213 36 D C 1.219 177.460 176.300 -0.098 0.000 0.985 36 D CA 1.074 55.059 54.000 -0.026 0.000 0.879 36 D CB -0.470 40.328 40.800 -0.003 0.000 0.919 36 D HN 0.786 nan 8.370 nan 0.000 0.526 37 G N -0.536 108.188 108.800 -0.126 0.000 2.168 37 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.197 37 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.197 37 G C 0.348 175.288 174.900 0.065 0.000 0.997 37 G CA 0.011 44.889 45.100 -0.370 0.000 0.658 37 G HN 0.735 nan 8.290 nan 0.000 0.513 38 A N -0.026 122.900 122.820 0.176 0.000 2.322 38 A HA 0.820 5.140 4.320 -0.001 0.000 0.269 38 A C -0.426 177.272 177.584 0.191 0.000 1.094 38 A CA -0.008 52.120 52.037 0.151 0.000 0.807 38 A CB 0.941 19.988 19.000 0.078 0.000 1.047 38 A HN 0.867 nan 8.150 nan 0.000 0.487 39 L N 1.601 122.884 121.223 0.101 0.000 2.381 39 L HA 0.673 5.012 4.340 -0.001 0.000 0.274 39 L C -0.161 176.690 176.870 -0.032 0.000 0.988 39 L CA 0.364 55.205 54.840 0.002 0.000 0.824 39 L CB 1.797 43.847 42.059 -0.014 0.000 1.263 39 L HN 0.835 nan 8.230 nan 0.000 0.410 40 T N 1.206 115.722 114.554 -0.064 0.000 2.923 40 T HA 0.944 5.293 4.350 -0.001 0.000 0.311 40 T C -0.196 174.456 174.700 -0.079 0.000 1.183 40 T CA -0.452 61.611 62.100 -0.061 0.000 1.020 40 T CB 2.307 71.159 68.868 -0.028 0.000 1.165 40 T HN 0.905 nan 8.240 nan 0.000 0.482 41 G N 0.973 109.729 108.800 -0.073 0.000 2.360 41 G HA2 0.558 4.518 3.960 -0.001 0.000 0.276 41 G HA3 0.558 4.518 3.960 -0.001 0.000 0.276 41 G C -1.239 173.643 174.900 -0.029 0.000 1.256 41 G CA -0.073 44.996 45.100 -0.051 0.000 0.890 41 G HN 1.150 nan 8.290 nan 0.000 0.486 42 T N -2.610 111.949 114.554 0.009 0.000 2.900 42 T HA 0.667 5.016 4.350 -0.001 0.000 0.295 42 T C -1.616 173.162 174.700 0.131 0.000 1.044 42 T CA -0.580 61.558 62.100 0.063 0.000 0.995 42 T CB 2.408 71.311 68.868 0.060 0.000 1.072 42 T HN 0.995 nan 8.240 nan 0.000 0.473 43 Y N 0.802 121.152 120.300 0.082 0.000 2.352 43 Y HA 0.567 5.116 4.550 -0.001 0.000 0.339 43 Y C -0.028 176.076 175.900 0.339 0.000 0.992 43 Y CA -0.806 57.400 58.100 0.177 0.000 1.100 43 Y CB 1.602 40.120 38.460 0.097 0.000 1.192 43 Y HN 0.868 nan 8.280 nan 0.000 0.458 44 E N 4.167 124.459 120.200 0.154 0.000 2.155 44 E HA 0.386 4.736 4.350 -0.001 0.000 0.264 44 E C -1.293 175.483 176.600 0.293 0.000 0.886 44 E CA -0.300 56.263 56.400 0.271 0.000 0.752 44 E CB 1.299 31.070 29.700 0.118 0.000 1.133 44 E HN 0.647 nan 8.360 nan 0.000 0.414 53 R N 1.000 121.436 120.500 -0.106 0.000 2.407 53 R HA 0.643 4.982 4.340 -0.001 0.000 0.303 53 R C -1.530 174.624 176.300 -0.244 0.000 0.981 53 R CA -0.258 55.832 56.100 -0.017 0.000 0.905 53 R CB 0.919 31.220 30.300 0.001 0.000 1.099 53 R HN 0.303 nan 8.270 nan 0.000 0.459 54 Y N 0.352 120.756 120.300 0.173 0.000 2.570 54 Y HA 0.329 4.879 4.550 -0.001 0.000 0.345 54 Y C 0.077 175.982 175.900 0.008 0.000 1.014 54 Y CA -0.991 57.148 58.100 0.066 0.000 1.063 54 Y CB 1.369 39.821 38.460 -0.014 0.000 1.272 54 Y HN 0.146 nan 8.280 nan 0.000 0.477 55 V N 3.984 123.961 119.914 0.105 0.000 2.583 55 V HA 0.288 4.408 4.120 -0.001 0.000 0.287 55 V C -0.243 175.848 176.094 -0.005 0.000 1.051 55 V CA -0.377 61.941 62.300 0.030 0.000 1.010 55 V CB 0.638 32.461 31.823 0.001 0.000 0.988 55 V HN 0.589 nan 8.190 nan 0.000 0.478 56 L N 3.540 124.746 121.223 -0.028 0.000 2.333 56 L HA 1.041 5.380 4.340 -0.001 0.000 0.269 56 L C -0.356 176.481 176.870 -0.054 0.000 1.010 56 L CA -0.039 54.766 54.840 -0.059 0.000 0.818 56 L CB 2.324 44.281 42.059 -0.171 0.000 1.306 56 L HN 0.573 nan 8.230 nan 0.000 0.430 57 T N 0.323 114.874 114.554 -0.006 0.000 2.885 57 T HA 0.840 5.190 4.350 -0.001 0.000 0.322 57 T C -0.604 174.143 174.700 0.079 0.000 1.387 57 T CA 0.137 62.241 62.100 0.007 0.000 1.041 57 T CB 1.389 70.261 68.868 0.007 0.000 1.287 57 T HN 1.368 nan 8.240 nan 0.000 0.491 58 G N 2.412 111.261 108.800 0.081 0.000 2.570 58 G HA2 0.704 4.664 3.960 -0.001 0.000 0.310 58 G HA3 0.704 4.664 3.960 -0.001 0.000 0.310 58 G C -1.995 172.980 174.900 0.124 0.000 1.266 58 G CA -0.769 44.415 45.100 0.140 0.000 0.825 58 G HN 0.728 nan 8.290 nan 0.000 0.483 59 R N -0.875 119.718 120.500 0.156 0.000 2.698 59 R HA 0.561 4.901 4.340 -0.001 0.000 0.275 59 R C -1.683 174.762 176.300 0.242 0.000 1.001 59 R CA -0.653 55.543 56.100 0.160 0.000 0.896 59 R CB 1.688 32.034 30.300 0.077 0.000 1.218 59 R HN 0.851 nan 8.270 nan 0.000 0.462 60 Y N -1.942 118.379 120.300 0.036 0.000 2.545 60 Y HA 0.448 4.998 4.550 -0.001 0.000 0.348 60 Y C -0.590 175.330 175.900 0.033 0.000 1.002 60 Y CA -1.823 56.302 58.100 0.041 0.000 1.039 60 Y CB 1.067 39.540 38.460 0.021 0.000 1.271 60 Y HN 0.480 nan 8.280 nan 0.000 0.467 61 D N 1.607 121.967 120.400 -0.067 0.000 2.342 61 D HA 0.088 4.727 4.640 -0.001 0.000 0.260 61 D C 0.736 176.875 176.300 -0.269 0.000 1.278 61 D CA 0.557 54.468 54.000 -0.148 0.000 0.910 61 D CB 0.824 41.627 40.800 0.005 0.000 1.079 61 D HN 0.700 nan 8.370 nan 0.000 0.496 62 S N 2.353 117.756 115.700 -0.495 0.000 2.593 62 S HA 0.262 4.731 4.470 -0.001 0.000 0.217 62 S C 0.706 175.255 174.600 -0.084 0.000 0.966 62 S CA -0.084 57.872 58.200 -0.407 0.000 0.914 62 S CB 0.217 63.122 63.200 -0.492 0.000 0.776 62 S HN 0.467 nan 8.310 nan 0.000 0.523 63 A N 2.564 125.352 122.820 -0.054 0.000 3.370 63 A HA 0.567 4.887 4.320 -0.001 0.000 0.295 63 A C -2.591 175.008 177.584 0.026 0.000 1.030 63 A CA -1.215 50.824 52.037 0.003 0.000 0.883 63 A CB 0.418 19.411 19.000 -0.011 0.000 1.191 63 A HN 0.434 nan 8.150 nan 0.000 0.507 64 P HA 0.402 nan 4.420 nan 0.000 0.273 64 P C 0.464 177.803 177.300 0.065 0.000 1.250 64 P CA 0.029 63.175 63.100 0.077 0.000 0.793 64 P CB 0.817 32.595 31.700 0.130 0.000 1.011 65 A N 1.005 123.860 122.820 0.060 0.000 2.475 65 A HA 0.231 4.551 4.320 -0.001 0.000 0.239 65 A C 1.351 178.968 177.584 0.056 0.000 1.087 65 A CA 0.723 52.789 52.037 0.049 0.000 0.779 65 A CB -0.693 18.332 19.000 0.043 0.000 1.036 65 A HN 0.684 nan 8.150 nan 0.000 0.506 66 T N -2.327 112.254 114.554 0.045 0.000 3.054 66 T HA 0.103 4.452 4.350 -0.001 0.000 0.255 66 T C 0.305 175.028 174.700 0.039 0.000 1.035 66 T CA 0.645 62.772 62.100 0.044 0.000 0.941 66 T CB -0.146 68.745 68.868 0.037 0.000 1.026 66 T HN 0.694 nan 8.240 nan 0.000 0.533 67 D N 1.240 121.662 120.400 0.036 0.000 2.434 67 D HA 0.276 4.916 4.640 -0.001 0.000 0.232 67 D C 1.519 177.837 176.300 0.030 0.000 1.166 67 D CA 0.037 54.055 54.000 0.030 0.000 0.830 67 D CB -0.708 40.108 40.800 0.026 0.000 0.960 67 D HN 0.485 nan 8.370 nan 0.000 0.497 68 G N -0.575 108.246 108.800 0.035 0.000 2.162 68 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 68 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 68 G C 0.403 175.321 174.900 0.030 0.000 0.976 68 G CA 0.262 45.380 45.100 0.030 0.000 0.655 68 G HN 0.469 nan 8.290 nan 0.000 0.533 69 S N 0.256 115.979 115.700 0.038 0.000 2.585 69 S HA 0.567 5.036 4.470 -0.001 0.000 0.273 69 S C 1.203 175.836 174.600 0.055 0.000 1.339 69 S CA 0.288 58.513 58.200 0.043 0.000 1.028 69 S CB 1.017 64.245 63.200 0.047 0.000 0.906 69 S HN 1.192 nan 8.310 nan 0.000 0.528 70 G N 1.075 109.907 108.800 0.054 0.000 2.621 70 G HA2 0.417 4.376 3.960 -0.001 0.000 0.271 70 G HA3 0.417 4.376 3.960 -0.001 0.000 0.271 70 G C -0.691 174.289 174.900 0.132 0.000 1.236 70 G CA -0.387 44.757 45.100 0.072 0.000 0.958 70 G HN 0.588 nan 8.290 nan 0.000 0.512 71 T N 0.661 115.343 114.554 0.213 0.000 2.758 71 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 71 T C 0.527 175.365 174.700 0.231 0.000 0.981 71 T CA -0.005 62.250 62.100 0.258 0.000 0.965 71 T CB 1.137 70.245 68.868 0.401 0.000 0.927 71 T HN 0.806 nan 8.240 nan 0.000 0.448 72 A N 4.548 127.473 122.820 0.175 0.000 2.425 72 A HA 0.752 5.071 4.320 -0.001 0.000 0.249 72 A C 0.051 177.750 177.584 0.191 0.000 1.084 72 A CA -0.422 51.706 52.037 0.152 0.000 0.781 72 A CB -0.070 18.991 19.000 0.101 0.000 1.019 72 A HN 0.950 nan 8.150 nan 0.000 0.490 73 L N -0.584 120.752 121.223 0.189 0.000 2.765 73 L HA 1.014 5.353 4.340 -0.001 0.000 0.263 73 L C -0.378 176.607 176.870 0.192 0.000 1.068 73 L CA -0.484 54.491 54.840 0.225 0.000 0.903 73 L CB 1.646 43.868 42.059 0.272 0.000 1.512 73 L HN 1.263 nan 8.230 nan 0.000 0.404 74 G N -0.259 108.679 108.800 0.231 0.000 2.616 74 G HA2 0.574 4.534 3.960 -0.001 0.000 0.294 74 G HA3 0.574 4.534 3.960 -0.001 0.000 0.294 74 G C -2.502 172.572 174.900 0.291 0.000 1.489 74 G CA -0.138 45.058 45.100 0.160 0.000 0.836 74 G HN 1.316 nan 8.290 nan 0.000 0.527 75 W N -0.426 120.891 121.300 0.028 0.000 3.042 75 W HA 0.828 5.487 4.660 -0.001 0.000 0.342 75 W C -1.032 175.543 176.519 0.094 0.000 1.240 75 W CA -1.275 56.057 57.345 -0.022 0.000 1.166 75 W CB 1.198 30.536 29.460 -0.204 0.000 1.469 75 W HN 0.603 nan 8.180 nan 0.000 0.579 76 T N 1.794 116.481 114.554 0.223 0.000 2.876 76 T HA 0.628 4.978 4.350 -0.001 0.000 0.289 76 T C -1.490 173.258 174.700 0.080 0.000 1.014 76 T CA -0.612 61.545 62.100 0.094 0.000 0.986 76 T CB 1.822 70.695 68.868 0.009 0.000 1.021 76 T HN 0.439 nan 8.240 nan 0.000 0.458 77 V N 2.091 121.959 119.914 -0.078 0.000 2.577 77 V HA 0.761 4.880 4.120 -0.001 0.000 0.303 77 V C -0.185 175.512 176.094 -0.661 0.000 1.042 77 V CA -0.987 61.062 62.300 -0.418 0.000 0.872 77 V CB 1.689 33.031 31.823 -0.802 0.000 0.998 77 V HN 1.100 nan 8.190 nan 0.000 0.423 78 A N 3.778 126.304 122.820 -0.491 0.000 2.274 78 A HA 0.600 4.919 4.320 -0.001 0.000 0.309 78 A C -0.595 176.723 177.584 -0.443 0.000 1.226 78 A CA -0.444 51.357 52.037 -0.394 0.000 0.853 78 A CB 0.286 19.203 19.000 -0.137 0.000 1.146 78 A HN 0.946 nan 8.150 nan 0.000 0.518 79 W N 2.759 123.967 121.300 -0.153 0.000 1.564 79 W HA 0.311 4.970 4.660 -0.001 0.000 0.448 79 W C 0.773 177.312 176.519 0.033 0.000 0.601 79 W CA 0.025 57.177 57.345 -0.321 0.000 2.326 79 W CB 0.160 29.390 29.460 -0.382 0.000 1.355 79 W HN 0.559 nan 8.180 nan 0.000 0.382 80 K N 2.413 123.009 120.400 0.327 0.000 2.371 80 K HA 0.303 4.623 4.320 -0.001 0.000 0.251 80 K C -0.463 176.299 176.600 0.270 0.000 0.934 80 K CA -0.516 55.940 56.287 0.281 0.000 0.798 80 K CB 1.231 33.807 32.500 0.126 0.000 1.204 80 K HN 0.212 nan 8.250 nan 0.000 0.427 81 N N 0.584 119.356 118.700 0.120 0.000 3.439 81 N HA 0.115 4.854 4.740 -0.001 0.000 0.313 81 N C 0.155 175.573 175.510 -0.154 0.000 1.598 81 N CA -0.561 52.437 53.050 -0.087 0.000 0.830 81 N CB -0.224 38.084 38.487 -0.298 0.000 1.849 81 N HN 0.544 nan 8.380 nan 0.000 0.598 82 N N -1.138 117.340 118.700 -0.369 0.000 2.272 82 N HA -0.153 4.586 4.740 -0.001 0.000 0.185 82 N C 0.406 175.757 175.510 -0.264 0.000 1.014 82 N CA 1.755 54.538 53.050 -0.446 0.000 0.870 82 N CB -0.563 37.390 38.487 -0.890 0.000 0.975 82 N HN 0.549 nan 8.380 nan 0.000 0.433 83 Y N -0.169 120.121 120.300 -0.017 0.000 2.539 83 Y HA 0.397 4.946 4.550 -0.001 0.000 0.284 83 Y C 0.805 176.716 175.900 0.018 0.000 1.134 83 Y CA -0.402 57.694 58.100 -0.006 0.000 1.251 83 Y CB 0.305 38.752 38.460 -0.021 0.000 1.260 83 Y HN -0.056 nan 8.280 nan 0.000 0.528 84 R N 0.263 120.866 120.500 0.172 0.000 2.888 84 R HA 0.515 4.855 4.340 -0.001 0.000 0.266 84 R C -1.306 175.082 176.300 0.146 0.000 1.020 84 R CA -0.981 55.214 56.100 0.158 0.000 0.963 84 R CB 1.608 32.034 30.300 0.209 0.000 1.197 84 R HN -0.146 nan 8.270 nan 0.000 0.481 85 N N 0.085 118.820 118.700 0.058 0.000 2.599 85 N HA 0.237 4.977 4.740 -0.001 0.000 0.283 85 N C -1.174 174.206 175.510 -0.218 0.000 1.160 85 N CA -0.245 52.770 53.050 -0.059 0.000 0.869 85 N CB 2.076 40.458 38.487 -0.176 0.000 1.448 85 N HN 0.771 nan 8.380 nan 0.000 0.535 86 A N 2.271 125.044 122.820 -0.077 0.000 2.379 86 A HA 0.198 4.518 4.320 -0.001 0.000 0.236 86 A C -0.011 177.540 177.584 -0.055 0.000 1.272 86 A CA -0.038 51.939 52.037 -0.100 0.000 0.886 86 A CB -0.489 18.482 19.000 -0.048 0.000 0.962 86 A HN 0.758 nan 8.150 nan 0.000 0.504 87 H N 0.474 119.594 119.070 0.084 0.000 2.604 87 H HA -0.157 4.398 4.556 -0.001 0.000 0.321 87 H C 0.168 175.527 175.328 0.052 0.000 1.132 87 H CA 0.889 56.970 56.048 0.055 0.000 1.129 87 H CB -2.105 27.675 29.762 0.029 0.000 1.526 87 H HN 0.859 nan 8.280 nan 0.000 0.415 88 S N -1.943 113.861 115.700 0.173 0.000 2.615 88 S HA 0.904 5.373 4.470 -0.001 0.000 0.269 88 S C -0.781 173.922 174.600 0.172 0.000 1.161 88 S CA -0.502 57.787 58.200 0.148 0.000 0.817 88 S CB 2.911 66.180 63.200 0.114 0.000 1.131 88 S HN 0.918 nan 8.310 nan 0.000 0.467 89 A N 0.710 123.584 122.820 0.090 0.000 2.486 89 A HA 0.839 5.158 4.320 -0.001 0.000 0.300 89 A C -0.504 177.043 177.584 -0.062 0.000 1.048 89 A CA -0.687 51.324 52.037 -0.044 0.000 0.696 89 A CB 1.745 20.692 19.000 -0.088 0.000 1.278 89 A HN 0.810 nan 8.150 nan 0.000 0.405 90 T N 1.887 116.335 114.554 -0.176 0.000 2.859 90 T HA 0.713 5.062 4.350 -0.001 0.000 0.281 90 T C 0.072 174.519 174.700 -0.420 0.000 1.005 90 T CA 0.026 61.907 62.100 -0.365 0.000 1.025 90 T CB 1.300 69.782 68.868 -0.643 0.000 0.977 90 T HN 1.027 nan 8.240 nan 0.000 0.458 91 T N 0.247 114.552 114.554 -0.414 0.000 2.841 91 T HA 0.610 4.959 4.350 -0.001 0.000 0.283 91 T C -1.042 173.417 174.700 -0.403 0.000 1.000 91 T CA -0.874 61.049 62.100 -0.295 0.000 0.977 91 T CB 1.078 69.859 68.868 -0.146 0.000 0.979 91 T HN 0.549 nan 8.240 nan 0.000 0.446 92 W N 1.961 122.917 121.300 -0.572 0.000 2.529 92 W HA 0.565 5.224 4.660 -0.001 0.000 0.321 92 W C 0.082 176.311 176.519 -0.484 0.000 1.047 92 W CA -0.886 56.098 57.345 -0.602 0.000 1.216 92 W CB 2.204 30.881 29.460 -1.306 0.000 1.357 92 W HN 0.751 nan 8.180 nan 0.000 0.489 93 S N 2.279 117.955 115.700 -0.040 0.000 2.519 93 S HA 0.882 5.351 4.470 -0.001 0.000 0.309 93 S C -0.110 174.520 174.600 0.050 0.000 1.100 93 S CA 0.062 58.257 58.200 -0.008 0.000 1.059 93 S CB 1.414 64.609 63.200 -0.008 0.000 1.008 93 S HN 0.758 nan 8.310 nan 0.000 0.478 94 G N 2.910 111.760 108.800 0.085 0.000 2.529 94 G HA2 0.534 4.493 3.960 -0.001 0.000 0.238 94 G HA3 0.534 4.493 3.960 -0.001 0.000 0.238 94 G C -2.092 172.895 174.900 0.144 0.000 1.207 94 G CA -0.623 44.550 45.100 0.122 0.000 0.928 94 G HN 0.910 nan 8.290 nan 0.000 0.495 95 Q N -1.189 118.710 119.800 0.164 0.000 2.391 95 Q HA 0.548 4.887 4.340 -0.001 0.000 0.279 95 Q C -1.890 174.227 176.000 0.195 0.000 1.028 95 Q CA -1.037 54.872 55.803 0.176 0.000 0.836 95 Q CB 2.580 31.397 28.738 0.132 0.000 1.414 95 Q HN 0.742 nan 8.270 nan 0.000 0.397 96 Y N 1.701 122.053 120.300 0.087 0.000 2.359 96 Y HA 0.481 5.030 4.550 -0.001 0.000 0.334 96 Y C -1.332 174.632 175.900 0.108 0.000 1.058 96 Y CA -0.350 57.793 58.100 0.071 0.000 1.244 96 Y CB 1.072 39.559 38.460 0.045 0.000 1.187 96 Y HN 0.485 nan 8.280 nan 0.000 0.510 97 V N 7.557 127.193 119.914 -0.464 0.000 2.350 97 V HA 0.502 4.622 4.120 -0.001 0.000 0.285 97 V C 0.620 176.331 176.094 -0.639 0.000 1.014 97 V CA -0.465 61.567 62.300 -0.447 0.000 0.831 97 V CB 0.968 32.709 31.823 -0.136 0.000 1.000 97 V HN 1.064 nan 8.190 nan 0.000 0.433 98 G N 2.633 111.030 108.800 -0.671 0.000 2.562 98 G HA2 0.716 4.675 3.960 -0.001 0.000 0.275 98 G HA3 0.716 4.675 3.960 -0.001 0.000 0.275 98 G C 0.222 175.070 174.900 -0.087 0.000 1.196 98 G CA 0.333 45.215 45.100 -0.364 0.000 0.908 98 G HN 1.473 nan 8.290 nan 0.000 0.524 99 G N -1.620 107.191 108.800 0.018 0.000 2.331 99 G HA2 0.453 4.413 3.960 -0.001 0.000 0.402 99 G HA3 0.453 4.413 3.960 -0.001 0.000 0.402 99 G C 0.870 175.788 174.900 0.031 0.000 1.275 99 G CA 0.416 45.530 45.100 0.023 0.000 1.003 99 G HN 1.599 nan 8.290 nan 0.000 0.500 100 A N -0.424 122.408 122.820 0.020 0.000 1.873 100 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 100 A C 1.375 178.965 177.584 0.010 0.000 1.193 100 A CA 2.485 54.529 52.037 0.012 0.000 0.629 100 A CB -0.335 18.671 19.000 0.010 0.000 0.826 100 A HN 0.758 nan 8.150 nan 0.000 0.447 101 E N -0.265 119.948 120.200 0.023 0.000 3.312 101 E HA 0.525 4.875 4.350 -0.001 0.000 0.215 101 E C -0.263 176.377 176.600 0.066 0.000 1.160 101 E CA -0.306 56.116 56.400 0.037 0.000 1.267 101 E CB 0.679 30.404 29.700 0.041 0.000 1.361 101 E HN 0.600 nan 8.360 nan 0.000 0.433 102 A N 2.563 125.427 122.820 0.074 0.000 2.507 102 A HA 0.326 4.645 4.320 -0.001 0.000 0.235 102 A C 0.281 178.050 177.584 0.309 0.000 1.070 102 A CA 0.162 52.285 52.037 0.143 0.000 0.768 102 A CB 0.288 19.426 19.000 0.229 0.000 1.011 102 A HN 0.546 nan 8.150 nan 0.000 0.502 103 R N 0.461 121.155 120.500 0.323 0.000 2.739 103 R HA 0.716 5.055 4.340 -0.001 0.000 0.271 103 R C -1.765 174.699 176.300 0.274 0.000 1.010 103 R CA -0.817 55.530 56.100 0.411 0.000 0.897 103 R CB 1.290 31.727 30.300 0.228 0.000 1.236 103 R HN 0.463 nan 8.270 nan 0.000 0.466 104 I N 1.958 122.668 120.570 0.234 0.000 2.382 104 I HA 0.288 4.458 4.170 -0.001 0.000 0.286 104 I C -0.667 175.639 176.117 0.314 0.000 1.002 104 I CA -0.980 60.422 61.300 0.170 0.000 1.135 104 I CB 1.691 39.679 38.000 -0.021 0.000 1.288 104 I HN 0.435 nan 8.210 nan 0.000 0.448 105 N N 5.241 124.084 118.700 0.238 0.000 2.426 105 N HA 0.420 5.159 4.740 -0.001 0.000 0.275 105 N C -0.348 175.315 175.510 0.254 0.000 1.019 105 N CA -0.174 53.014 53.050 0.230 0.000 0.941 105 N CB 2.177 40.750 38.487 0.144 0.000 1.123 105 N HN 0.649 nan 8.380 nan 0.000 0.486 106 T N -1.015 113.730 114.554 0.318 0.000 2.916 106 T HA 0.448 4.798 4.350 -0.001 0.000 0.292 106 T C -0.646 174.203 174.700 0.248 0.000 1.055 106 T CA -0.937 61.354 62.100 0.318 0.000 1.009 106 T CB 2.230 71.409 68.868 0.518 0.000 1.118 106 T HN 0.227 nan 8.240 nan 0.000 0.497 107 Q N 1.333 121.216 119.800 0.137 0.000 2.337 107 Q HA 0.441 4.780 4.340 -0.001 0.000 0.266 107 Q C -0.958 175.018 176.000 -0.041 0.000 1.023 107 Q CA -0.802 54.989 55.803 -0.020 0.000 0.829 107 Q CB 2.534 31.226 28.738 -0.077 0.000 1.306 107 Q HN 0.880 nan 8.270 nan 0.000 0.449 108 W N 2.077 123.276 121.300 -0.170 0.000 2.902 108 W HA 0.737 5.396 4.660 -0.001 0.000 0.346 108 W C -1.818 174.516 176.519 -0.308 0.000 1.139 108 W CA -1.114 55.985 57.345 -0.409 0.000 1.139 108 W CB 0.862 29.815 29.460 -0.846 0.000 1.439 108 W HN 0.390 nan 8.180 nan 0.000 0.558 109 L N 3.385 124.650 121.223 0.071 0.000 2.376 109 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 109 L C -0.914 175.990 176.870 0.058 0.000 0.987 109 L CA -0.955 53.921 54.840 0.059 0.000 0.828 109 L CB 1.798 43.830 42.059 -0.045 0.000 1.249 109 L HN 0.299 nan 8.230 nan 0.000 0.409 110 L N 3.203 124.516 121.223 0.151 0.000 2.280 110 L HA 0.591 4.931 4.340 -0.001 0.000 0.287 110 L C -0.369 176.507 176.870 0.009 0.000 1.023 110 L CA 0.428 55.276 54.840 0.014 0.000 0.819 110 L CB 1.723 43.755 42.059 -0.044 0.000 1.212 110 L HN 0.457 nan 8.230 nan 0.000 0.420 111 T N 3.409 117.956 114.554 -0.012 0.000 2.779 111 T HA 0.550 4.899 4.350 -0.001 0.000 0.280 111 T C -0.303 174.396 174.700 -0.002 0.000 0.987 111 T CA -0.443 61.648 62.100 -0.015 0.000 0.966 111 T CB 1.158 70.013 68.868 -0.021 0.000 0.933 111 T HN 0.666 nan 8.240 nan 0.000 0.442 112 S N 1.627 117.319 115.700 -0.014 0.000 2.565 112 S HA 0.633 5.102 4.470 -0.001 0.000 0.290 112 S C 0.764 175.361 174.600 -0.005 0.000 1.150 112 S CA -0.951 57.250 58.200 0.002 0.000 1.058 112 S CB 1.433 64.623 63.200 -0.016 0.000 1.032 112 S HN 0.895 nan 8.310 nan 0.000 0.510 113 G N 2.070 110.881 108.800 0.019 0.000 2.343 113 G HA2 0.441 4.401 3.960 -0.001 0.000 0.254 113 G HA3 0.441 4.401 3.960 -0.001 0.000 0.254 113 G C 0.121 175.001 174.900 -0.034 0.000 1.277 113 G CA -0.229 44.864 45.100 -0.011 0.000 0.909 113 G HN 0.712 nan 8.290 nan 0.000 0.502 114 T N -0.900 113.627 114.554 -0.045 0.000 2.887 114 T HA 0.721 5.071 4.350 -0.001 0.000 0.292 114 T C 0.480 175.154 174.700 -0.043 0.000 1.087 114 T CA -0.255 61.812 62.100 -0.055 0.000 1.009 114 T CB 1.544 70.363 68.868 -0.083 0.000 1.203 114 T HN 0.778 nan 8.240 nan 0.000 0.518 115 T N -0.789 113.743 114.554 -0.037 0.000 2.860 115 T HA 0.291 4.641 4.350 -0.001 0.000 0.299 115 T C 1.202 175.898 174.700 -0.006 0.000 1.045 115 T CA -0.433 61.656 62.100 -0.019 0.000 1.071 115 T CB 0.462 69.325 68.868 -0.009 0.000 0.985 115 T HN 0.744 nan 8.240 nan 0.000 0.537 116 E N 1.155 121.360 120.200 0.007 0.000 2.095 116 E HA -0.333 4.016 4.350 -0.001 0.000 0.212 116 E C 2.406 179.039 176.600 0.056 0.000 1.044 116 E CA 1.886 58.302 56.400 0.026 0.000 0.857 116 E CB -0.621 29.094 29.700 0.026 0.000 0.764 116 E HN 0.870 nan 8.360 nan 0.000 0.462 117 A N 1.109 123.966 122.820 0.061 0.000 1.908 117 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 117 A C 1.832 179.515 177.584 0.164 0.000 1.181 117 A CA 1.822 53.925 52.037 0.110 0.000 0.627 117 A CB -0.448 18.604 19.000 0.087 0.000 0.818 117 A HN 0.176 nan 8.150 nan 0.000 0.445 118 N N -0.346 118.379 118.700 0.041 0.000 2.467 118 N HA 0.165 4.905 4.740 -0.001 0.000 0.184 118 N C 1.584 176.941 175.510 -0.255 0.000 1.106 118 N CA 0.859 53.838 53.050 -0.118 0.000 0.892 118 N CB -0.297 38.116 38.487 -0.122 0.000 0.969 118 N HN 0.444 nan 8.380 nan 0.000 0.454 119 A N 1.394 124.175 122.820 -0.066 0.000 1.917 119 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 119 A C 1.902 179.437 177.584 -0.081 0.000 1.182 119 A CA 1.538 53.543 52.037 -0.054 0.000 0.633 119 A CB -1.166 17.851 19.000 0.028 0.000 0.819 119 A HN 0.688 nan 8.150 nan 0.000 0.448 120 W N 1.042 122.338 121.300 -0.006 0.000 2.387 120 W HA -0.154 4.505 4.660 -0.001 0.000 0.272 120 W C 0.994 177.508 176.519 -0.007 0.000 1.224 120 W CA 1.311 58.652 57.345 -0.008 0.000 1.210 120 W CB -0.543 28.912 29.460 -0.008 0.000 1.125 120 W HN 0.539 nan 8.180 nan 0.000 0.572 121 K N 1.188 121.012 120.400 -0.960 0.000 2.514 121 K HA 0.243 4.563 4.320 -0.001 0.000 0.207 121 K C 1.250 177.586 176.600 -0.440 0.000 1.035 121 K CA 0.600 56.353 56.287 -0.890 0.000 1.113 121 K CB -0.105 31.459 32.500 -1.560 0.000 0.846 121 K HN -0.043 nan 8.250 nan 0.000 0.491 122 S N -0.835 114.700 115.700 -0.276 0.000 2.496 122 S HA 0.025 4.494 4.470 -0.001 0.000 0.224 122 S C 0.431 174.973 174.600 -0.097 0.000 0.996 122 S CA -0.113 57.989 58.200 -0.163 0.000 0.927 122 S CB -0.076 63.058 63.200 -0.111 0.000 0.774 122 S HN 0.193 nan 8.310 nan 0.000 0.524 123 T N 2.552 117.060 114.554 -0.078 0.000 2.812 123 T HA 0.630 4.979 4.350 -0.001 0.000 0.282 123 T C -0.646 174.040 174.700 -0.023 0.000 0.990 123 T CA -0.584 61.494 62.100 -0.036 0.000 0.960 123 T CB 1.417 70.269 68.868 -0.027 0.000 0.948 123 T HN 0.168 nan 8.240 nan 0.000 0.438 124 L N 2.732 123.967 121.223 0.022 0.000 2.344 124 L HA 0.842 5.181 4.340 -0.001 0.000 0.272 124 L C -0.150 176.720 176.870 0.000 0.000 1.035 124 L CA -1.045 53.822 54.840 0.045 0.000 0.807 124 L CB 1.579 43.737 42.059 0.165 0.000 1.237 124 L HN 0.319 nan 8.230 nan 0.000 0.442 125 V N 0.631 120.423 119.914 -0.204 0.000 2.823 125 V HA 1.000 5.119 4.120 -0.001 0.000 0.312 125 V C -0.189 175.307 176.094 -0.998 0.000 1.072 125 V CA 0.228 62.223 62.300 -0.510 0.000 0.937 125 V CB 1.800 33.440 31.823 -0.305 0.000 1.013 125 V HN 0.881 nan 8.190 nan 0.000 0.430 126 G N 3.698 111.474 108.800 -1.706 0.000 2.494 126 G HA2 0.653 4.612 3.960 -0.001 0.000 0.308 126 G HA3 0.653 4.612 3.960 -0.001 0.000 0.308 126 G C -1.566 172.518 174.900 -1.359 0.000 1.263 126 G CA -0.037 44.133 45.100 -1.550 0.000 0.840 126 G HN 1.637 nan 8.290 nan 0.000 0.479 127 H N -1.591 117.072 119.070 -0.678 0.000 3.046 127 H HA 0.808 5.364 4.556 -0.001 0.000 0.363 127 H C -2.030 173.435 175.328 0.228 0.000 1.203 127 H CA -0.918 55.010 56.048 -0.200 0.000 1.169 127 H CB 2.587 32.270 29.762 -0.133 0.000 1.851 127 H HN 0.390 nan 8.280 nan 0.000 0.546 128 D N 0.756 121.394 120.400 0.398 0.000 2.732 128 D HA 0.470 5.110 4.640 -0.001 0.000 0.229 128 D C -0.853 175.541 176.300 0.158 0.000 1.152 128 D CA -0.425 53.739 54.000 0.272 0.000 0.854 128 D CB 2.782 43.832 40.800 0.417 0.000 1.590 128 D HN 0.628 nan 8.370 nan 0.000 0.468 129 T N 1.580 116.082 114.554 -0.086 0.000 2.881 129 T HA 0.490 4.840 4.350 -0.001 0.000 0.291 129 T C -0.861 173.704 174.700 -0.224 0.000 0.990 129 T CA -0.417 61.675 62.100 -0.013 0.000 0.976 129 T CB 0.294 69.195 68.868 0.056 0.000 0.970 129 T HN 0.057 nan 8.240 nan 0.000 0.438 130 F N 2.183 122.235 119.950 0.169 0.000 2.443 130 F HA 0.583 5.110 4.527 -0.001 0.000 0.335 130 F C 1.039 177.015 175.800 0.294 0.000 1.104 130 F CA -0.724 57.376 58.000 0.167 0.000 1.013 130 F CB 1.755 40.905 39.000 0.250 0.000 1.136 130 F HN 0.365 nan 8.300 nan 0.000 0.470 131 T N 0.779 115.534 114.554 0.334 0.000 2.885 131 T HA 0.346 4.695 4.350 -0.001 0.000 0.285 131 T C -0.607 174.307 174.700 0.356 0.000 1.019 131 T CA -1.145 61.203 62.100 0.413 0.000 1.010 131 T CB 1.744 70.798 68.868 0.310 0.000 1.022 131 T HN 0.166 nan 8.240 nan 0.000 0.466 132 K N 2.683 122.988 120.400 -0.159 0.000 2.363 132 K HA 0.328 4.647 4.320 -0.001 0.000 0.289 132 K C -0.247 176.131 176.600 -0.370 0.000 1.063 132 K CA -0.311 55.477 56.287 -0.832 0.000 0.967 132 K CB -0.779 31.158 32.500 -0.939 0.000 0.987 132 K HN 0.508 nan 8.250 nan 0.000 0.473 143 S N 0.000 115.767 115.700 0.112 0.000 2.498 143 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 143 S CA 0.000 58.256 58.200 0.094 0.000 1.107 143 S CB 0.000 63.236 63.200 0.060 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517