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 1w3c_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVDGE VQVLSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWPAPPGAR SMTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHVVG DATA SEQUENCE IFRAAVCTRG VAKAVDFIPV ESME 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.003 176.117 -0.190 0.000 1.063 3 I CA 0.000 61.152 61.300 -0.246 0.000 1.566 3 I CB 0.000 37.750 38.000 -0.416 0.000 1.214 4 T N 1.974 116.475 114.554 -0.087 0.000 2.950 4 T HA 0.995 5.344 4.350 -0.002 0.000 0.288 4 T C -0.230 174.468 174.700 -0.003 0.000 1.035 4 T CA -0.826 61.258 62.100 -0.027 0.000 1.028 4 T CB 3.053 71.936 68.868 0.025 0.000 1.109 4 T HN 0.939 nan 8.240 nan 0.000 0.514 5 A N 1.077 123.923 122.820 0.044 0.000 2.589 5 A HA 0.769 5.087 4.320 -0.002 0.000 0.296 5 A C -1.598 176.061 177.584 0.124 0.000 1.062 5 A CA -1.190 50.852 52.037 0.009 0.000 0.686 5 A CB 1.042 20.027 19.000 -0.024 0.000 1.282 5 A HN 1.273 nan 8.150 nan 0.000 0.404 6 Y N -0.560 119.740 120.300 0.000 0.000 2.615 6 Y HA 0.844 5.392 4.550 -0.003 0.000 0.341 6 Y C -0.052 175.852 175.900 0.006 0.000 1.089 6 Y CA -0.652 57.453 58.100 0.008 0.000 1.049 6 Y CB 1.210 39.674 38.460 0.005 0.000 1.296 6 Y HN 0.902 nan 8.280 nan 0.000 0.470 7 S N 0.583 116.354 115.700 0.119 0.000 2.607 7 S HA 0.694 5.162 4.470 -0.002 0.000 0.303 7 S C -1.214 173.458 174.600 0.120 0.000 1.086 7 S CA -1.066 57.155 58.200 0.035 0.000 0.995 7 S CB 2.050 65.266 63.200 0.026 0.000 1.084 7 S HN 0.717 nan 8.310 nan 0.000 0.507 8 Q N 1.032 120.867 119.800 0.058 0.000 2.309 8 Q HA 0.345 4.683 4.340 -0.002 0.000 0.270 8 Q C -0.927 175.085 176.000 0.019 0.000 1.023 8 Q CA -0.389 55.451 55.803 0.062 0.000 0.758 8 Q CB 2.237 31.017 28.738 0.071 0.000 1.247 8 Q HN 0.786 nan 8.270 nan 0.000 0.455 9 Q N 0.880 120.691 119.800 0.018 0.000 2.432 9 Q HA 0.066 4.405 4.340 -0.002 0.000 0.264 9 Q C 0.245 176.240 176.000 -0.008 0.000 1.035 9 Q CA 0.950 56.752 55.803 -0.002 0.000 0.908 9 Q CB 0.703 29.443 28.738 0.003 0.000 1.280 9 Q HN 0.829 nan 8.270 nan 0.000 0.455 10 T N 0.153 114.693 114.554 -0.023 0.000 2.969 10 T HA 0.372 4.720 4.350 -0.002 0.000 0.258 10 T C 0.375 175.058 174.700 -0.029 0.000 0.962 10 T CA -0.366 61.718 62.100 -0.025 0.000 0.903 10 T CB 0.497 69.343 68.868 -0.036 0.000 1.177 10 T HN 0.512 nan 8.240 nan 0.000 0.511 11 R N -0.310 120.171 120.500 -0.032 0.000 2.799 11 R HA 0.711 5.050 4.340 -0.002 0.000 0.270 11 R C -0.416 175.867 176.300 -0.027 0.000 1.010 11 R CA -0.805 55.274 56.100 -0.034 0.000 0.916 11 R CB 2.122 32.393 30.300 -0.047 0.000 1.228 11 R HN 0.280 nan 8.270 nan 0.000 0.469 12 G N 0.057 108.842 108.800 -0.024 0.000 3.209 12 G HA2 0.265 4.223 3.960 -0.002 0.000 0.236 12 G HA3 0.265 4.223 3.960 -0.002 0.000 0.236 12 G C -0.029 174.859 174.900 -0.021 0.000 1.329 12 G CA -0.567 44.522 45.100 -0.019 0.000 1.015 12 G HN 0.368 nan 8.290 nan 0.000 0.571 13 L N -0.260 120.954 121.223 -0.015 0.000 2.179 13 L HA 0.182 4.521 4.340 -0.002 0.000 0.208 13 L C 2.374 179.235 176.870 -0.016 0.000 1.096 13 L CA 1.015 55.845 54.840 -0.015 0.000 0.779 13 L CB -0.631 41.422 42.059 -0.009 0.000 0.922 13 L HN 0.416 nan 8.230 nan 0.000 0.443 14 L N 0.536 121.751 121.223 -0.014 0.000 1.970 14 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 14 L C 2.438 179.297 176.870 -0.019 0.000 1.071 14 L CA 2.234 57.066 54.840 -0.014 0.000 0.751 14 L CB -1.470 40.582 42.059 -0.011 0.000 0.889 14 L HN 0.350 nan 8.230 nan 0.000 0.432 15 G N -1.092 107.695 108.800 -0.022 0.000 2.448 15 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.219 15 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.219 15 G C 1.881 176.760 174.900 -0.035 0.000 1.127 15 G CA 0.881 45.965 45.100 -0.028 0.000 0.766 15 G HN 0.576 nan 8.290 nan 0.000 0.552 16 C N 0.441 119.719 119.300 -0.037 0.000 2.436 16 C HA 0.012 4.470 4.460 -0.002 0.000 0.277 16 C C 2.871 177.838 174.990 -0.038 0.000 1.241 16 C CA 0.945 59.936 59.018 -0.045 0.000 1.721 16 C CB -1.039 26.674 27.740 -0.046 0.000 2.043 16 C HN 0.476 nan 8.230 nan 0.000 0.472 17 I N 1.019 121.573 120.570 -0.027 0.000 2.163 17 I HA -0.200 3.969 4.170 -0.002 0.000 0.243 17 I C 2.421 178.525 176.117 -0.022 0.000 1.085 17 I CA 1.535 62.823 61.300 -0.021 0.000 1.347 17 I CB -0.606 37.386 38.000 -0.014 0.000 1.044 17 I HN 0.308 nan 8.210 nan 0.000 0.408 18 I N 0.744 121.300 120.570 -0.022 0.000 2.315 18 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 18 I C 2.619 178.719 176.117 -0.029 0.000 1.117 18 I CA 1.696 62.983 61.300 -0.022 0.000 1.404 18 I CB -1.613 36.374 38.000 -0.021 0.000 1.071 18 I HN 0.258 nan 8.210 nan 0.000 0.419 19 T N 1.068 115.599 114.554 -0.037 0.000 2.788 19 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 19 T C 2.021 176.690 174.700 -0.052 0.000 1.044 19 T CA 1.704 63.774 62.100 -0.049 0.000 1.139 19 T CB -0.300 68.531 68.868 -0.061 0.000 0.867 19 T HN 0.507 nan 8.240 nan 0.000 0.454 20 S N 1.754 117.426 115.700 -0.046 0.000 2.423 20 S HA 0.034 4.502 4.470 -0.002 0.000 0.231 20 S C 1.977 176.561 174.600 -0.027 0.000 1.014 20 S CA 0.710 58.886 58.200 -0.040 0.000 0.965 20 S CB -0.653 62.531 63.200 -0.028 0.000 0.785 20 S HN 0.397 nan 8.310 nan 0.000 0.495 21 L N 1.700 122.909 121.223 -0.023 0.000 2.209 21 L HA 0.032 4.371 4.340 -0.002 0.000 0.207 21 L C 3.004 179.864 176.870 -0.017 0.000 1.094 21 L CA 1.385 56.216 54.840 -0.015 0.000 0.790 21 L CB -0.737 41.315 42.059 -0.012 0.000 0.932 21 L HN 0.560 nan 8.230 nan 0.000 0.447 22 T N -4.398 110.141 114.554 -0.024 0.000 3.044 22 T HA 0.173 4.521 4.350 -0.002 0.000 0.255 22 T C 1.624 176.307 174.700 -0.029 0.000 1.073 22 T CA 0.554 62.640 62.100 -0.024 0.000 1.125 22 T CB 0.329 69.182 68.868 -0.025 0.000 0.908 22 T HN 0.371 nan 8.240 nan 0.000 0.480 23 G N 1.655 110.431 108.800 -0.040 0.000 2.168 23 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.263 23 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.263 23 G C 0.159 175.023 174.900 -0.060 0.000 0.977 23 G CA 0.252 45.320 45.100 -0.053 0.000 0.659 23 G HN 0.788 nan 8.290 nan 0.000 0.533 24 R N 0.660 121.128 120.500 -0.053 0.000 2.275 24 R HA 0.412 4.751 4.340 -0.002 0.000 0.326 24 R C -1.605 174.659 176.300 -0.059 0.000 0.973 24 R CA -0.644 55.425 56.100 -0.052 0.000 0.854 24 R CB 0.642 30.919 30.300 -0.038 0.000 1.156 24 R HN 0.122 nan 8.270 nan 0.000 0.487 25 D N 3.406 123.763 120.400 -0.071 0.000 2.349 25 D HA 0.153 4.791 4.640 -0.002 0.000 0.232 25 D C 0.003 176.267 176.300 -0.060 0.000 1.071 25 D CA -0.301 53.656 54.000 -0.072 0.000 0.832 25 D CB 1.460 42.203 40.800 -0.094 0.000 1.086 25 D HN 0.431 nan 8.370 nan 0.000 0.504 26 K N 2.072 122.443 120.400 -0.049 0.000 2.374 26 K HA 0.151 4.470 4.320 -0.002 0.000 0.196 26 K C 0.332 176.908 176.600 -0.039 0.000 1.023 26 K CA -0.261 56.002 56.287 -0.040 0.000 1.103 26 K CB 0.173 32.654 32.500 -0.032 0.000 0.848 26 K HN 0.402 nan 8.250 nan 0.000 0.528 27 N N 2.746 121.419 118.700 -0.045 0.000 2.441 27 N HA -0.066 4.673 4.740 -0.002 0.000 0.251 27 N C -0.343 175.143 175.510 -0.041 0.000 1.242 27 N CA -0.119 52.907 53.050 -0.041 0.000 0.898 27 N CB 0.459 38.918 38.487 -0.046 0.000 1.100 27 N HN 0.147 nan 8.380 nan 0.000 0.443 28 Q N 0.054 119.834 119.800 -0.033 0.000 2.300 28 Q HA 0.227 4.566 4.340 -0.002 0.000 0.280 28 Q C -0.826 175.152 176.000 -0.038 0.000 1.033 28 Q CA -0.216 55.568 55.803 -0.031 0.000 0.903 28 Q CB 0.562 29.287 28.738 -0.022 0.000 1.195 28 Q HN 0.152 nan 8.270 nan 0.000 0.386 29 V N 2.742 122.631 119.914 -0.042 0.000 2.539 29 V HA 0.460 4.579 4.120 -0.002 0.000 0.292 29 V C -0.323 175.748 176.094 -0.038 0.000 1.045 29 V CA -0.374 61.897 62.300 -0.048 0.000 0.945 29 V CB 1.578 33.366 31.823 -0.057 0.000 0.993 29 V HN 0.976 nan 8.190 nan 0.000 0.464 30 D N 1.107 121.483 120.400 -0.041 0.000 2.643 30 D HA 0.659 5.298 4.640 -0.002 0.000 0.283 30 D C -0.322 175.948 176.300 -0.052 0.000 1.242 30 D CA 0.849 54.826 54.000 -0.037 0.000 0.863 30 D CB 2.188 42.972 40.800 -0.027 0.000 1.382 30 D HN 1.049 nan 8.370 nan 0.000 0.444 31 G N 0.856 109.621 108.800 -0.059 0.000 2.719 31 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.686 31 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.686 31 G C 0.245 175.111 174.900 -0.056 0.000 1.201 31 G CA 0.089 45.140 45.100 -0.081 0.000 0.768 31 G HN 0.409 nan 8.290 nan 0.000 0.629 32 E N -1.165 119.001 120.200 -0.056 0.000 2.268 32 E HA 0.211 4.560 4.350 -0.002 0.000 0.195 32 E C 1.248 177.844 176.600 -0.007 0.000 0.995 32 E CA 1.418 57.802 56.400 -0.026 0.000 0.836 32 E CB 0.237 29.921 29.700 -0.026 0.000 0.763 32 E HN 0.688 nan 8.360 nan 0.000 0.491 33 V N 1.700 121.598 119.914 -0.026 0.000 2.623 33 V HA 0.232 4.350 4.120 -0.002 0.000 0.304 33 V C -0.798 175.280 176.094 -0.027 0.000 1.054 33 V CA -0.995 61.301 62.300 -0.007 0.000 0.882 33 V CB 1.926 33.743 31.823 -0.010 0.000 1.002 33 V HN -0.061 nan 8.190 nan 0.000 0.424 34 Q N 3.152 122.943 119.800 -0.015 0.000 2.271 34 Q HA 0.538 4.877 4.340 -0.002 0.000 0.258 34 Q C -0.562 175.393 176.000 -0.074 0.000 0.936 34 Q CA -0.579 55.191 55.803 -0.054 0.000 0.909 34 Q CB 2.386 31.086 28.738 -0.063 0.000 1.253 34 Q HN 0.537 nan 8.270 nan 0.000 0.440 35 V N 4.495 124.349 119.914 -0.100 0.000 2.455 35 V HA 0.291 4.410 4.120 -0.002 0.000 0.273 35 V C 0.353 176.324 176.094 -0.204 0.000 1.045 35 V CA -0.243 61.979 62.300 -0.130 0.000 0.976 35 V CB 0.286 32.046 31.823 -0.105 0.000 0.993 35 V HN 0.531 nan 8.190 nan 0.000 0.475 36 L N 3.894 124.917 121.223 -0.335 0.000 2.330 36 L HA 0.764 5.103 4.340 -0.002 0.000 0.271 36 L C 0.037 176.584 176.870 -0.538 0.000 1.013 36 L CA -0.260 54.282 54.840 -0.498 0.000 0.816 36 L CB 2.036 43.640 42.059 -0.759 0.000 1.287 36 L HN 0.632 nan 8.230 nan 0.000 0.435 37 S N -0.261 115.204 115.700 -0.391 0.000 2.540 37 S HA 0.696 5.165 4.470 -0.002 0.000 0.275 37 S C -0.391 174.124 174.600 -0.142 0.000 1.123 37 S CA -0.410 57.644 58.200 -0.244 0.000 0.907 37 S CB 1.792 64.912 63.200 -0.133 0.000 1.081 37 S HN 0.804 nan 8.310 nan 0.000 0.476 38 T N 0.834 115.376 114.554 -0.020 0.000 2.797 38 T HA 0.773 5.122 4.350 -0.002 0.000 0.267 38 T C 1.278 175.995 174.700 0.029 0.000 0.986 38 T CA 0.035 62.157 62.100 0.036 0.000 0.999 38 T CB 0.490 69.431 68.868 0.122 0.000 1.508 38 T HN 0.702 nan 8.240 nan 0.000 0.595 39 A N 0.130 122.971 122.820 0.036 0.000 1.984 39 A HA 0.169 4.488 4.320 -0.002 0.000 0.214 39 A C 2.388 179.996 177.584 0.039 0.000 1.173 39 A CA 1.469 53.522 52.037 0.027 0.000 0.673 39 A CB -1.385 17.627 19.000 0.019 0.000 0.830 39 A HN 0.952 nan 8.150 nan 0.000 0.453 40 T N -1.229 113.358 114.554 0.055 0.000 2.770 40 T HA 0.050 4.399 4.350 -0.002 0.000 0.258 40 T C 0.958 175.710 174.700 0.086 0.000 1.039 40 T CA 0.749 62.886 62.100 0.060 0.000 1.143 40 T CB -0.251 68.648 68.868 0.053 0.000 0.866 40 T HN 0.534 nan 8.240 nan 0.000 0.428 41 Q N 0.182 120.065 119.800 0.139 0.000 2.359 41 Q HA 0.735 5.074 4.340 -0.002 0.000 0.275 41 Q C -1.263 174.869 176.000 0.220 0.000 1.082 41 Q CA -0.744 55.186 55.803 0.211 0.000 0.849 41 Q CB 2.233 31.142 28.738 0.286 0.000 1.377 41 Q HN 0.209 nan 8.270 nan 0.000 0.452 42 S N 0.593 116.430 115.700 0.228 0.000 2.536 42 S HA 0.855 5.324 4.470 -0.002 0.000 0.287 42 S C -1.533 173.218 174.600 0.250 0.000 1.101 42 S CA -0.509 57.747 58.200 0.093 0.000 0.950 42 S CB 0.552 63.752 63.200 0.000 0.000 1.056 42 S HN 0.552 nan 8.310 nan 0.000 0.481 43 F N 1.440 121.395 119.950 0.008 0.000 3.169 43 F HA 0.717 5.243 4.527 -0.002 0.000 0.325 43 F C -2.076 173.737 175.800 0.021 0.000 1.175 43 F CA -1.362 56.648 58.000 0.018 0.000 0.887 43 F CB 0.708 39.718 39.000 0.018 0.000 1.457 43 F HN 0.395 nan 8.300 nan 0.000 0.496 44 L N 1.128 122.499 121.223 0.247 0.000 2.309 44 L HA 0.935 5.274 4.340 -0.002 0.000 0.261 44 L C -0.885 176.130 176.870 0.242 0.000 1.021 44 L CA -1.341 53.575 54.840 0.125 0.000 0.823 44 L CB 2.066 44.194 42.059 0.116 0.000 1.366 44 L HN 0.980 nan 8.230 nan 0.000 0.423 45 A N 0.316 123.239 122.820 0.172 0.000 2.374 45 A HA 0.768 5.086 4.320 -0.002 0.000 0.305 45 A C -0.756 176.934 177.584 0.177 0.000 1.053 45 A CA -0.410 51.768 52.037 0.236 0.000 0.726 45 A CB 1.634 20.786 19.000 0.254 0.000 1.229 45 A HN 0.575 nan 8.150 nan 0.000 0.431 46 T N 1.702 116.386 114.554 0.217 0.000 2.771 46 T HA 0.407 4.756 4.350 -0.002 0.000 0.281 46 T C -0.375 174.463 174.700 0.230 0.000 0.982 46 T CA -0.096 62.114 62.100 0.183 0.000 0.978 46 T CB 0.338 69.314 68.868 0.178 0.000 0.930 46 T HN 0.674 nan 8.240 nan 0.000 0.447 47 C N 4.232 123.623 119.300 0.151 0.000 2.303 47 C HA 0.668 5.127 4.460 -0.002 0.000 0.341 47 C C 0.209 175.294 174.990 0.159 0.000 1.244 47 C CA -0.827 58.272 59.018 0.136 0.000 1.765 47 C CB -0.902 26.873 27.740 0.058 0.000 2.379 47 C HN 0.650 nan 8.230 nan 0.000 0.530 48 V N 4.849 124.916 119.914 0.256 0.000 2.524 48 V HA 0.433 4.552 4.120 -0.002 0.000 0.297 48 V C -0.300 175.933 176.094 0.232 0.000 1.035 48 V CA -0.500 61.938 62.300 0.231 0.000 0.867 48 V CB 1.510 33.487 31.823 0.256 0.000 1.004 48 V HN 0.911 nan 8.190 nan 0.000 0.426 49 N N 3.666 122.434 118.700 0.114 0.000 2.740 49 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 49 N C 1.140 176.695 175.510 0.075 0.000 1.062 49 N CA 1.717 54.822 53.050 0.091 0.000 0.704 49 N CB -1.100 37.456 38.487 0.115 0.000 0.968 49 N HN 1.659 nan 8.380 nan 0.000 0.547 50 G N -2.833 105.993 108.800 0.044 0.000 2.155 50 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 50 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 50 G C -0.028 174.850 174.900 -0.037 0.000 0.983 50 G CA 0.523 45.627 45.100 0.007 0.000 0.676 50 G HN 0.593 nan 8.290 nan 0.000 0.528 51 V N -0.007 119.863 119.914 -0.075 0.000 2.680 51 V HA 0.508 4.627 4.120 -0.002 0.000 0.309 51 V C 0.567 176.480 176.094 -0.302 0.000 1.052 51 V CA -0.793 61.322 62.300 -0.309 0.000 0.908 51 V CB 2.047 33.430 31.823 -0.733 0.000 1.001 51 V HN 0.356 nan 8.190 nan 0.000 0.431 52 C N 3.997 123.179 119.300 -0.196 0.000 2.281 52 C HA 0.415 4.874 4.460 -0.002 0.000 0.336 52 C C -0.212 174.747 174.990 -0.052 0.000 1.217 52 C CA -0.915 58.099 59.018 -0.007 0.000 1.730 52 C CB -1.114 26.733 27.740 0.177 0.000 2.338 52 C HN 0.831 nan 8.230 nan 0.000 0.521 53 W N 2.257 123.639 121.300 0.137 0.000 2.417 53 W HA 0.598 5.257 4.660 -0.002 0.000 0.317 53 W C 0.685 177.275 176.519 0.118 0.000 1.121 53 W CA 0.034 57.425 57.345 0.076 0.000 1.208 53 W CB 1.316 30.795 29.460 0.031 0.000 1.253 53 W HN 0.623 nan 8.180 nan 0.000 0.533 54 T N 0.444 115.173 114.554 0.292 0.000 2.647 54 T HA 0.491 4.840 4.350 -0.002 0.000 0.295 54 T C -1.164 173.584 174.700 0.080 0.000 1.126 54 T CA -0.731 61.512 62.100 0.238 0.000 1.040 54 T CB 0.482 69.590 68.868 0.401 0.000 1.472 54 T HN 0.339 nan 8.240 nan 0.000 0.500 55 V N 2.582 122.437 119.914 -0.098 0.000 2.461 55 V HA 0.417 4.536 4.120 -0.002 0.000 0.275 55 V C 1.153 177.041 176.094 -0.343 0.000 1.047 55 V CA -0.393 61.729 62.300 -0.296 0.000 0.955 55 V CB 0.187 31.555 31.823 -0.759 0.000 0.988 55 V HN 0.910 nan 8.190 nan 0.000 0.471 56 Y N 5.245 125.409 120.300 -0.226 0.000 2.193 56 Y HA -0.299 4.251 4.550 -0.001 0.000 0.285 56 Y C 2.524 178.323 175.900 -0.167 0.000 1.166 56 Y CA 2.592 60.594 58.100 -0.164 0.000 1.181 56 Y CB -0.297 38.113 38.460 -0.084 0.000 0.976 56 Y HN 0.923 nan 8.280 nan 0.000 0.520 57 H N -2.422 116.513 119.070 -0.225 0.000 2.456 57 H HA 0.003 4.558 4.556 -0.003 0.000 0.296 57 H C 2.136 177.214 175.328 -0.416 0.000 1.079 57 H CA 1.085 56.964 56.048 -0.282 0.000 1.322 57 H CB -0.740 28.933 29.762 -0.148 0.000 1.388 57 H HN 0.452 nan 8.280 nan 0.000 0.538 58 G N 0.899 109.225 108.800 -0.791 0.000 2.499 58 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.213 58 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.213 58 G C 1.910 176.390 174.900 -0.700 0.000 1.230 58 G CA 1.005 45.403 45.100 -1.171 0.000 0.813 58 G HN 0.554 nan 8.290 nan 0.000 0.542 59 A N 0.191 122.755 122.820 -0.427 0.000 2.119 59 A HA 0.416 4.734 4.320 -0.002 0.000 0.217 59 A C 2.181 179.692 177.584 -0.122 0.000 1.153 59 A CA 1.526 53.604 52.037 0.068 0.000 0.692 59 A CB -0.979 18.178 19.000 0.262 0.000 0.799 59 A HN 1.570 nan 8.150 nan 0.000 0.458 60 G N 0.156 108.662 108.800 -0.489 0.000 2.684 60 G HA2 -0.431 3.528 3.960 -0.002 0.000 0.342 60 G HA3 -0.431 3.528 3.960 -0.002 0.000 0.342 60 G C 1.154 175.935 174.900 -0.199 0.000 1.316 60 G CA 2.106 46.807 45.100 -0.665 0.000 0.994 60 G HN 1.544 nan 8.290 nan 0.000 0.541 61 S N -0.038 115.661 115.700 -0.001 0.000 2.554 61 S HA 0.391 4.859 4.470 -0.002 0.000 0.226 61 S C 0.693 175.367 174.600 0.123 0.000 0.980 61 S CA 0.568 58.825 58.200 0.096 0.000 0.939 61 S CB 0.368 63.639 63.200 0.117 0.000 0.832 61 S HN 0.726 nan 8.310 nan 0.000 0.486 62 K N 3.005 123.497 120.400 0.153 0.000 2.440 62 K HA 0.151 4.470 4.320 -0.002 0.000 0.270 62 K C 0.766 177.596 176.600 0.383 0.000 0.980 62 K CA 0.474 56.891 56.287 0.216 0.000 0.953 62 K CB 0.226 32.853 32.500 0.210 0.000 0.925 62 K HN 0.495 nan 8.250 nan 0.000 0.497 63 T N -0.513 114.200 114.554 0.266 0.000 2.788 63 T HA 0.300 4.648 4.350 -0.002 0.000 0.287 63 T C -0.186 174.517 174.700 0.004 0.000 1.007 63 T CA -0.943 61.315 62.100 0.264 0.000 1.005 63 T CB 0.627 69.550 68.868 0.092 0.000 1.012 63 T HN 0.324 nan 8.240 nan 0.000 0.530 64 L N 1.257 122.224 121.223 -0.427 0.000 2.307 64 L HA 0.708 5.046 4.340 -0.002 0.000 0.284 64 L C 0.133 176.758 176.870 -0.408 0.000 1.023 64 L CA -0.689 53.678 54.840 -0.789 0.000 0.810 64 L CB 0.777 41.863 42.059 -1.623 0.000 1.231 64 L HN 1.008 nan 8.230 nan 0.000 0.423 65 A N 3.445 126.079 122.820 -0.310 0.000 2.440 65 A HA 0.675 4.994 4.320 -0.002 0.000 0.251 65 A C 0.309 177.779 177.584 -0.191 0.000 1.089 65 A CA 0.495 52.417 52.037 -0.193 0.000 0.779 65 A CB -0.185 18.726 19.000 -0.147 0.000 1.022 65 A HN 1.007 nan 8.150 nan 0.000 0.492 66 G N 0.926 109.645 108.800 -0.136 0.000 2.695 66 G HA2 0.619 4.577 3.960 -0.002 0.000 0.290 66 G HA3 0.619 4.577 3.960 -0.002 0.000 0.290 66 G C -2.153 172.699 174.900 -0.080 0.000 1.410 66 G CA -0.753 44.276 45.100 -0.118 0.000 0.844 66 G HN 0.336 nan 8.290 nan 0.000 0.478 67 P HA -0.069 nan 4.420 nan 0.000 0.218 67 P C 0.810 178.086 177.300 -0.040 0.000 1.148 67 P CA 1.116 64.186 63.100 -0.050 0.000 0.822 67 P CB 0.325 31.999 31.700 -0.044 0.000 0.784 68 K N -0.218 120.159 120.400 -0.038 0.000 2.446 68 K HA 0.392 4.711 4.320 -0.002 0.000 0.203 68 K C 1.190 177.773 176.600 -0.029 0.000 1.027 68 K CA 0.360 56.630 56.287 -0.029 0.000 1.166 68 K CB 0.302 32.789 32.500 -0.022 0.000 0.869 68 K HN 0.256 nan 8.250 nan 0.000 0.504 69 G N 2.161 110.938 108.800 -0.038 0.000 2.566 69 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.599 69 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.599 69 G C -3.022 171.851 174.900 -0.045 0.000 1.292 69 G CA -1.270 43.808 45.100 -0.037 0.000 0.922 69 G HN -0.073 nan 8.290 nan 0.000 0.514 70 P HA 0.382 nan 4.420 nan 0.000 0.265 70 P C -0.005 177.279 177.300 -0.027 0.000 1.193 70 P CA 0.167 63.243 63.100 -0.041 0.000 0.765 70 P CB 0.346 32.038 31.700 -0.013 0.000 0.823 71 I N 2.396 122.935 120.570 -0.052 0.000 2.336 71 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 71 I C 0.626 176.836 176.117 0.156 0.000 0.991 71 I CA -0.324 60.981 61.300 0.008 0.000 1.227 71 I CB 1.121 39.089 38.000 -0.054 0.000 1.366 71 I HN 0.168 nan 8.210 nan 0.000 0.466 72 T N 6.121 120.773 114.554 0.164 0.000 2.851 72 T HA 0.108 4.457 4.350 -0.002 0.000 0.298 72 T C 0.116 174.972 174.700 0.260 0.000 0.977 72 T CA -0.417 61.801 62.100 0.197 0.000 1.126 72 T CB 0.330 69.259 68.868 0.101 0.000 0.916 72 T HN 0.493 nan 8.240 nan 0.000 0.529 73 Q N 2.322 122.245 119.800 0.205 0.000 2.315 73 Q HA 0.046 4.385 4.340 -0.002 0.000 0.289 73 Q C 1.210 177.193 176.000 -0.029 0.000 1.044 73 Q CA -0.000 55.749 55.803 -0.088 0.000 0.920 73 Q CB 0.373 28.931 28.738 -0.300 0.000 1.214 73 Q HN 0.719 nan 8.270 nan 0.000 0.392 74 M N 0.677 120.246 119.600 -0.053 0.000 2.510 74 M HA 0.184 4.663 4.480 -0.002 0.000 0.256 74 M C -0.470 175.866 176.300 0.060 0.000 1.132 74 M CA 0.859 56.157 55.300 -0.003 0.000 1.105 74 M CB 0.492 33.081 32.600 -0.018 0.000 1.375 74 M HN 0.474 nan 8.290 nan 0.000 0.477 75 Y N 0.540 120.742 120.300 -0.164 0.000 2.361 75 Y HA 0.593 5.141 4.550 -0.003 0.000 0.328 75 Y C -1.533 174.313 175.900 -0.090 0.000 1.044 75 Y CA -0.758 57.299 58.100 -0.072 0.000 1.085 75 Y CB 1.815 40.288 38.460 0.022 0.000 1.194 75 Y HN 0.063 nan 8.280 nan 0.000 0.438 76 T N 5.534 119.906 114.554 -0.304 0.000 2.934 76 T HA 0.250 4.599 4.350 -0.002 0.000 0.328 76 T C -1.023 173.444 174.700 -0.388 0.000 1.068 76 T CA -0.721 61.235 62.100 -0.239 0.000 1.018 76 T CB 0.155 68.936 68.868 -0.145 0.000 1.009 76 T HN 0.677 nan 8.240 nan 0.000 0.471 77 N N 2.857 121.347 118.700 -0.351 0.000 2.569 77 N HA 0.317 5.056 4.740 -0.002 0.000 0.254 77 N C 1.064 176.402 175.510 -0.287 0.000 1.004 77 N CA -0.506 52.343 53.050 -0.336 0.000 0.904 77 N CB 0.897 39.221 38.487 -0.272 0.000 1.165 77 N HN 0.180 nan 8.380 nan 0.000 0.513 78 V N 2.346 121.998 119.914 -0.436 0.000 2.515 78 V HA -0.177 3.942 4.120 -0.002 0.000 0.250 78 V C 1.459 177.378 176.094 -0.292 0.000 1.058 78 V CA 1.412 63.339 62.300 -0.621 0.000 1.064 78 V CB -0.311 31.104 31.823 -0.680 0.000 0.675 78 V HN 0.695 nan 8.190 nan 0.000 0.461 79 D N 0.516 120.799 120.400 -0.194 0.000 2.103 79 D HA -0.148 4.490 4.640 -0.002 0.000 0.199 79 D C 2.269 178.528 176.300 -0.068 0.000 0.978 79 D CA 1.412 55.344 54.000 -0.112 0.000 0.829 79 D CB -0.312 40.432 40.800 -0.092 0.000 0.981 79 D HN 0.682 nan 8.370 nan 0.000 0.464 80 Q N 1.009 120.776 119.800 -0.054 0.000 2.466 80 Q HA -0.078 4.261 4.340 -0.002 0.000 0.210 80 Q C -0.253 175.758 176.000 0.019 0.000 0.961 80 Q CA 0.558 56.355 55.803 -0.010 0.000 0.953 80 Q CB -0.049 28.701 28.738 0.020 0.000 1.011 80 Q HN -0.092 nan 8.270 nan 0.000 0.516 81 D N -0.250 120.154 120.400 0.007 0.000 2.811 81 D HA -0.200 4.439 4.640 -0.002 0.000 0.231 81 D C -1.433 174.940 176.300 0.122 0.000 1.157 81 D CA 0.669 54.724 54.000 0.093 0.000 0.716 81 D CB -1.044 39.828 40.800 0.120 0.000 1.077 81 D HN 0.465 nan 8.370 nan 0.000 0.428 82 L N 0.092 121.389 121.223 0.123 0.000 2.362 82 L HA 0.683 5.022 4.340 -0.002 0.000 0.275 82 L C -0.489 176.528 176.870 0.244 0.000 0.998 82 L CA -0.810 54.151 54.840 0.201 0.000 0.820 82 L CB 1.934 44.145 42.059 0.253 0.000 1.270 82 L HN 0.029 nan 8.230 nan 0.000 0.415 83 V N 1.440 121.460 119.914 0.177 0.000 2.960 83 V HA 1.093 5.212 4.120 -0.002 0.000 0.315 83 V C -0.229 175.846 176.094 -0.032 0.000 1.087 83 V CA -0.031 62.290 62.300 0.035 0.000 0.982 83 V CB 1.555 33.218 31.823 -0.266 0.000 1.039 83 V HN 0.935 nan 8.190 nan 0.000 0.437 84 G N 1.388 110.019 108.800 -0.282 0.000 2.667 84 G HA2 0.640 4.599 3.960 -0.002 0.000 0.298 84 G HA3 0.640 4.599 3.960 -0.002 0.000 0.298 84 G C -1.688 172.851 174.900 -0.603 0.000 1.377 84 G CA -0.611 44.087 45.100 -0.669 0.000 0.964 84 G HN 0.744 nan 8.290 nan 0.000 0.493 85 W N 0.687 121.809 121.300 -0.297 0.000 2.736 85 W HA 0.389 5.049 4.660 0.000 0.000 0.335 85 W C -2.357 174.020 176.519 -0.236 0.000 1.059 85 W CA -2.300 54.929 57.345 -0.193 0.000 1.226 85 W CB 2.017 31.410 29.460 -0.113 0.000 1.416 85 W HN 0.291 nan 8.180 nan 0.000 0.505 86 P HA -0.036 nan 4.420 nan 0.000 0.260 86 P C -0.045 177.259 177.300 0.006 0.000 1.172 86 P CA 0.659 63.757 63.100 -0.002 0.000 0.760 86 P CB 0.192 31.900 31.700 0.014 0.000 0.773 87 A N 6.211 129.015 122.820 -0.026 0.000 2.488 87 A HA 0.362 4.681 4.320 -0.002 0.000 0.249 87 A C -1.889 175.676 177.584 -0.031 0.000 1.083 87 A CA -1.108 50.914 52.037 -0.025 0.000 0.768 87 A CB -1.098 17.888 19.000 -0.024 0.000 1.017 87 A HN 0.403 nan 8.150 nan 0.000 0.496 88 P HA 0.216 nan 4.420 nan 0.000 0.265 88 P C -2.498 174.778 177.300 -0.040 0.000 1.193 88 P CA -0.749 62.318 63.100 -0.054 0.000 0.765 88 P CB -0.462 31.190 31.700 -0.079 0.000 0.823 89 P HA -0.014 nan 4.420 nan 0.000 0.259 89 P C 1.064 178.347 177.300 -0.028 0.000 1.155 89 P CA 1.726 64.810 63.100 -0.026 0.000 0.759 89 P CB -0.215 31.471 31.700 -0.025 0.000 0.753 90 G N 1.755 110.541 108.800 -0.023 0.000 2.218 90 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.216 90 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.216 90 G C 0.408 175.293 174.900 -0.025 0.000 0.994 90 G CA -0.090 44.996 45.100 -0.023 0.000 0.637 90 G HN 0.848 nan 8.290 nan 0.000 0.505 91 A N 0.575 123.379 122.820 -0.027 0.000 2.445 91 A HA 0.646 4.964 4.320 -0.002 0.000 0.242 91 A C 0.723 178.296 177.584 -0.018 0.000 1.075 91 A CA 0.193 52.215 52.037 -0.025 0.000 0.777 91 A CB 0.170 19.157 19.000 -0.022 0.000 1.013 91 A HN 0.482 nan 8.150 nan 0.000 0.493 92 R N 2.082 122.570 120.500 -0.020 0.000 2.220 92 R HA 0.231 4.570 4.340 -0.002 0.000 0.340 92 R C -0.153 176.142 176.300 -0.009 0.000 1.076 92 R CA -0.004 56.086 56.100 -0.017 0.000 0.920 92 R CB 0.849 31.134 30.300 -0.026 0.000 1.062 92 R HN 0.618 nan 8.270 nan 0.000 0.469 93 S N 4.194 119.891 115.700 -0.005 0.000 2.488 93 S HA 0.193 4.661 4.470 -0.002 0.000 0.278 93 S C 0.453 175.048 174.600 -0.008 0.000 1.259 93 S CA -0.358 57.846 58.200 0.007 0.000 1.061 93 S CB 0.312 63.517 63.200 0.009 0.000 0.910 93 S HN 0.413 nan 8.310 nan 0.000 0.491 94 M N 3.310 122.910 119.600 -0.000 0.000 2.197 94 M HA 0.293 4.771 4.480 -0.002 0.000 0.305 94 M C 0.631 176.889 176.300 -0.071 0.000 1.162 94 M CA -0.447 54.829 55.300 -0.040 0.000 1.099 94 M CB 1.149 33.739 32.600 -0.016 0.000 1.430 94 M HN 0.700 nan 8.290 nan 0.000 0.481 95 T N -1.124 113.321 114.554 -0.181 0.000 2.888 95 T HA 0.592 4.940 4.350 -0.002 0.000 0.284 95 T C -2.795 171.814 174.700 -0.153 0.000 1.017 95 T CA -2.173 59.808 62.100 -0.199 0.000 1.022 95 T CB 1.397 70.076 68.868 -0.315 0.000 1.013 95 T HN 0.240 nan 8.240 nan 0.000 0.465 96 P HA 0.182 nan 4.420 nan 0.000 0.268 96 P C 0.097 177.448 177.300 0.085 0.000 1.204 96 P CA -0.591 62.509 63.100 -0.001 0.000 0.768 96 P CB 0.200 31.892 31.700 -0.012 0.000 0.842 97 C N 3.800 123.168 119.300 0.114 0.000 2.632 97 C HA 0.270 4.728 4.460 -0.002 0.000 0.415 97 C C 1.519 176.559 174.990 0.082 0.000 1.332 97 C CA 1.036 60.140 59.018 0.144 0.000 1.874 97 C CB -1.267 26.523 27.740 0.084 0.000 2.596 97 C HN 0.803 nan 8.230 nan 0.000 0.590 98 T N 0.566 115.167 114.554 0.078 0.000 3.130 98 T HA 0.012 4.361 4.350 -0.002 0.000 0.288 98 T C 1.322 176.034 174.700 0.021 0.000 0.936 98 T CA 0.586 62.713 62.100 0.045 0.000 0.897 98 T CB -1.070 67.828 68.868 0.051 0.000 1.178 98 T HN 0.938 nan 8.240 nan 0.000 0.543 99 C N 1.883 121.182 119.300 -0.001 0.000 2.410 99 C HA 0.446 4.905 4.460 -0.002 0.000 0.281 99 C C 2.079 177.061 174.990 -0.013 0.000 1.318 99 C CA -0.322 58.679 59.018 -0.028 0.000 1.776 99 C CB -1.890 25.804 27.740 -0.077 0.000 1.942 99 C HN 1.136 nan 8.230 nan 0.000 0.508 100 G N 1.335 110.134 108.800 -0.001 0.000 2.392 100 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.290 100 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.290 100 G C -0.108 174.791 174.900 -0.003 0.000 1.032 100 G CA 0.563 45.667 45.100 0.005 0.000 1.269 100 G HN 1.092 nan 8.290 nan 0.000 0.511 101 S N -0.540 115.156 115.700 -0.008 0.000 2.608 101 S HA 0.757 5.226 4.470 -0.002 0.000 0.291 101 S C 1.336 175.929 174.600 -0.012 0.000 1.146 101 S CA 0.574 58.766 58.200 -0.014 0.000 1.043 101 S CB 1.890 65.077 63.200 -0.021 0.000 1.037 101 S HN 1.156 nan 8.310 nan 0.000 0.520 102 S N 1.436 117.126 115.700 -0.017 0.000 2.511 102 S HA 0.204 4.673 4.470 -0.002 0.000 0.214 102 S C -0.420 174.150 174.600 -0.050 0.000 0.997 102 S CA -0.221 57.969 58.200 -0.016 0.000 0.908 102 S CB -0.204 62.992 63.200 -0.007 0.000 0.803 102 S HN 0.775 nan 8.310 nan 0.000 0.504 103 D N 2.799 123.155 120.400 -0.072 0.000 2.441 103 D HA 0.307 4.946 4.640 -0.002 0.000 0.221 103 D C -0.249 175.934 176.300 -0.195 0.000 1.156 103 D CA 0.074 53.989 54.000 -0.141 0.000 0.896 103 D CB 0.835 41.557 40.800 -0.130 0.000 1.028 103 D HN 0.396 nan 8.370 nan 0.000 0.509 104 L N 1.302 122.383 121.223 -0.237 0.000 2.335 104 L HA 0.532 4.870 4.340 -0.002 0.000 0.268 104 L C -0.557 176.084 176.870 -0.381 0.000 1.016 104 L CA -1.123 53.593 54.840 -0.207 0.000 0.805 104 L CB 0.973 42.933 42.059 -0.165 0.000 1.311 104 L HN 0.211 nan 8.230 nan 0.000 0.456 105 Y N 0.571 120.830 120.300 -0.069 0.000 2.406 105 Y HA 0.438 4.987 4.550 -0.002 0.000 0.340 105 Y C -0.568 175.283 175.900 -0.081 0.000 0.975 105 Y CA -0.684 57.383 58.100 -0.056 0.000 1.056 105 Y CB 2.218 40.657 38.460 -0.035 0.000 1.210 105 Y HN 0.251 nan 8.280 nan 0.000 0.448 106 L N 4.250 125.510 121.223 0.063 0.000 2.292 106 L HA 0.627 4.965 4.340 -0.002 0.000 0.284 106 L C -1.037 175.847 176.870 0.022 0.000 1.065 106 L CA -0.493 54.335 54.840 -0.020 0.000 0.806 106 L CB 0.985 42.962 42.059 -0.136 0.000 1.175 106 L HN 0.429 nan 8.230 nan 0.000 0.431 107 V N 4.688 124.603 119.914 0.002 0.000 2.383 107 V HA 0.467 4.586 4.120 -0.002 0.000 0.275 107 V C 0.615 176.697 176.094 -0.021 0.000 1.036 107 V CA -0.190 62.114 62.300 0.006 0.000 0.889 107 V CB 1.161 32.985 31.823 0.001 0.000 0.985 107 V HN 0.965 nan 8.190 nan 0.000 0.459 108 T N 2.310 116.854 114.554 -0.016 0.000 2.884 108 T HA 0.333 4.682 4.350 -0.002 0.000 0.277 108 T C 1.130 175.752 174.700 -0.131 0.000 0.976 108 T CA -0.524 61.519 62.100 -0.095 0.000 0.956 108 T CB 1.239 70.024 68.868 -0.139 0.000 1.113 108 T HN 0.543 nan 8.240 nan 0.000 0.554 109 R N -0.489 119.844 120.500 -0.278 0.000 2.115 109 R HA -0.103 4.236 4.340 -0.002 0.000 0.230 109 R C 1.420 177.549 176.300 -0.285 0.000 1.111 109 R CA 1.146 57.066 56.100 -0.301 0.000 0.976 109 R CB -0.434 29.628 30.300 -0.397 0.000 0.870 109 R HN 0.729 nan 8.270 nan 0.000 0.445 110 H N -0.129 118.907 119.070 -0.056 0.000 2.543 110 H HA 0.176 4.730 4.556 -0.003 0.000 0.269 110 H C 0.827 176.184 175.328 0.047 0.000 1.005 110 H CA 0.715 56.769 56.048 0.009 0.000 1.146 110 H CB 0.365 30.160 29.762 0.055 0.000 1.353 110 H HN 0.360 nan 8.280 nan 0.000 0.595 111 A N 1.070 123.942 122.820 0.087 0.000 2.872 111 A HA -0.197 4.121 4.320 -0.002 0.000 0.273 111 A C -0.375 177.277 177.584 0.112 0.000 1.442 111 A CA 0.714 52.796 52.037 0.074 0.000 0.801 111 A CB -1.841 17.206 19.000 0.079 0.000 1.031 111 A HN 0.333 nan 8.150 nan 0.000 0.582 112 D N -0.687 119.810 120.400 0.161 0.000 2.264 112 D HA 0.477 5.116 4.640 -0.002 0.000 0.249 112 D C 0.133 176.501 176.300 0.112 0.000 1.070 112 D CA 0.034 54.134 54.000 0.167 0.000 0.912 112 D CB 1.518 42.499 40.800 0.302 0.000 1.193 112 D HN 0.238 nan 8.370 nan 0.000 0.427 113 V N 3.839 123.804 119.914 0.085 0.000 2.257 113 V HA 0.228 4.347 4.120 -0.002 0.000 0.269 113 V C 0.270 176.472 176.094 0.180 0.000 1.040 113 V CA -0.680 61.660 62.300 0.067 0.000 0.813 113 V CB 0.311 32.085 31.823 -0.082 0.000 1.065 113 V HN 0.379 nan 8.190 nan 0.000 0.457 114 I N 3.011 123.699 120.570 0.197 0.000 2.412 114 I HA 0.667 4.836 4.170 -0.002 0.000 0.296 114 I C -2.637 173.568 176.117 0.147 0.000 0.987 114 I CA -2.787 58.616 61.300 0.171 0.000 1.180 114 I CB 2.367 40.427 38.000 0.101 0.000 1.340 114 I HN 0.281 nan 8.210 nan 0.000 0.455 115 P HA 0.123 nan 4.420 nan 0.000 0.263 115 P C -0.836 176.382 177.300 -0.138 0.000 1.195 115 P CA 0.091 63.089 63.100 -0.170 0.000 0.762 115 P CB 0.882 32.510 31.700 -0.120 0.000 0.799 116 V N 4.937 124.727 119.914 -0.206 0.000 2.709 116 V HA 0.426 4.545 4.120 -0.002 0.000 0.308 116 V C 0.171 176.197 176.094 -0.114 0.000 1.062 116 V CA -0.754 61.480 62.300 -0.111 0.000 0.901 116 V CB 2.349 34.123 31.823 -0.082 0.000 1.003 116 V HN 0.390 nan 8.190 nan 0.000 0.425 117 R N 3.013 123.482 120.500 -0.053 0.000 2.255 117 R HA 0.550 4.889 4.340 -0.002 0.000 0.326 117 R C 0.030 176.343 176.300 0.022 0.000 0.986 117 R CA -0.786 55.293 56.100 -0.035 0.000 0.847 117 R CB 0.888 31.172 30.300 -0.027 0.000 1.111 117 R HN 0.745 nan 8.270 nan 0.000 0.452 118 R N 2.618 123.136 120.500 0.030 0.000 2.522 118 R HA -0.021 4.317 4.340 -0.002 0.000 0.284 118 R C -0.173 176.176 176.300 0.083 0.000 1.032 118 R CA 0.492 56.654 56.100 0.104 0.000 1.049 118 R CB 0.549 30.910 30.300 0.102 0.000 0.956 118 R HN 0.527 nan 8.270 nan 0.000 0.422 119 R N 1.923 122.483 120.500 0.100 0.000 2.659 119 R HA 0.367 4.705 4.340 -0.002 0.000 0.418 119 R C -0.979 175.342 176.300 0.035 0.000 1.076 119 R CA 0.466 56.599 56.100 0.055 0.000 1.093 119 R CB 1.296 31.623 30.300 0.047 0.000 1.400 119 R HN 0.955 nan 8.270 nan 0.000 0.583 120 G N -0.742 108.084 108.800 0.044 0.000 2.340 120 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.527 120 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.527 120 G C -0.496 174.397 174.900 -0.012 0.000 1.381 120 G CA -0.541 44.563 45.100 0.005 0.000 1.001 120 G HN 0.025 nan 8.290 nan 0.000 0.626 121 D N -0.103 120.270 120.400 -0.045 0.000 2.172 121 D HA -0.067 4.572 4.640 -0.002 0.000 0.196 121 D C 1.980 178.091 176.300 -0.316 0.000 0.999 121 D CA 2.068 56.029 54.000 -0.065 0.000 0.856 121 D CB 0.004 40.767 40.800 -0.062 0.000 0.934 121 D HN 0.333 nan 8.370 nan 0.000 0.453 122 S N -0.752 114.653 115.700 -0.490 0.000 2.754 122 S HA 0.243 4.712 4.470 -0.002 0.000 0.247 122 S C 0.337 174.407 174.600 -0.884 0.000 1.031 122 S CA -0.576 57.041 58.200 -0.971 0.000 1.014 122 S CB 1.531 64.437 63.200 -0.490 0.000 0.918 122 S HN 0.108 nan 8.310 nan 0.000 0.519 123 R N 0.172 120.386 120.500 -0.477 0.000 2.739 123 R HA 0.653 4.991 4.340 -0.002 0.000 0.271 123 R C -1.423 175.020 176.300 0.238 0.000 1.010 123 R CA -0.533 55.538 56.100 -0.048 0.000 0.897 123 R CB 1.595 31.875 30.300 -0.034 0.000 1.236 123 R HN 0.275 nan 8.270 nan 0.000 0.466 124 G N 0.628 109.577 108.800 0.250 0.000 2.746 124 G HA2 0.382 4.341 3.960 -0.002 0.000 0.297 124 G HA3 0.382 4.341 3.960 -0.002 0.000 0.297 124 G C -1.418 173.554 174.900 0.120 0.000 1.426 124 G CA -0.638 44.585 45.100 0.204 0.000 0.989 124 G HN 0.563 nan 8.290 nan 0.000 0.520 125 S N 1.500 117.242 115.700 0.070 0.000 2.541 125 S HA 0.626 5.095 4.470 -0.002 0.000 0.283 125 S C -0.039 174.578 174.600 0.028 0.000 1.196 125 S CA -0.908 57.320 58.200 0.048 0.000 1.062 125 S CB 1.661 64.879 63.200 0.030 0.000 1.009 125 S HN 0.442 nan 8.310 nan 0.000 0.502 126 L N 3.685 124.925 121.223 0.030 0.000 2.325 126 L HA 0.206 4.545 4.340 -0.002 0.000 0.284 126 L C 1.415 178.285 176.870 0.000 0.000 1.089 126 L CA -0.006 54.841 54.840 0.012 0.000 0.836 126 L CB 0.135 42.208 42.059 0.023 0.000 1.184 126 L HN 0.875 nan 8.230 nan 0.000 0.444 127 L N 1.778 122.991 121.223 -0.016 0.000 2.081 127 L HA -0.170 4.169 4.340 -0.002 0.000 0.212 127 L C 1.098 177.960 176.870 -0.013 0.000 1.080 127 L CA 1.311 56.139 54.840 -0.019 0.000 0.754 127 L CB -0.356 41.683 42.059 -0.033 0.000 0.893 127 L HN 0.576 nan 8.230 nan 0.000 0.433 128 S N -0.681 115.011 115.700 -0.013 0.000 2.733 128 S HA 0.421 4.889 4.470 -0.002 0.000 0.307 128 S C -2.347 172.243 174.600 -0.016 0.000 1.127 128 S CA -1.475 56.715 58.200 -0.016 0.000 1.097 128 S CB 1.180 64.366 63.200 -0.024 0.000 1.003 128 S HN -0.158 nan 8.310 nan 0.000 0.477 129 P HA 0.104 nan 4.420 nan 0.000 0.263 129 P C -0.732 176.561 177.300 -0.012 0.000 1.175 129 P CA 0.076 63.179 63.100 0.005 0.000 0.761 129 P CB 0.363 32.069 31.700 0.010 0.000 0.794 130 R N 4.040 124.547 120.500 0.012 0.000 2.589 130 R HA 0.476 4.814 4.340 -0.002 0.000 0.293 130 R C -2.507 173.835 176.300 0.070 0.000 0.963 130 R CA -2.873 53.225 56.100 -0.003 0.000 0.905 130 R CB -0.126 30.202 30.300 0.047 0.000 1.144 130 R HN 0.266 nan 8.270 nan 0.000 0.459 131 P HA -0.093 nan 4.420 nan 0.000 0.264 131 P C 1.044 178.454 177.300 0.182 0.000 1.183 131 P CA 0.067 63.232 63.100 0.108 0.000 0.763 131 P CB 0.635 32.393 31.700 0.097 0.000 0.807 132 V N 3.092 123.096 119.914 0.149 0.000 2.490 132 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 132 V C 2.190 178.389 176.094 0.176 0.000 1.061 132 V CA 2.761 65.161 62.300 0.166 0.000 1.064 132 V CB -1.198 30.701 31.823 0.127 0.000 0.670 132 V HN 0.730 nan 8.190 nan 0.000 0.461 133 S N -0.158 115.637 115.700 0.158 0.000 2.372 133 S HA -0.379 4.090 4.470 -0.002 0.000 0.227 133 S C 2.010 176.726 174.600 0.193 0.000 1.044 133 S CA 2.131 60.422 58.200 0.151 0.000 1.050 133 S CB -1.259 62.019 63.200 0.129 0.000 0.901 133 S HN 0.840 nan 8.310 nan 0.000 0.447 134 Y N 1.597 121.972 120.300 0.126 0.000 2.315 134 Y HA 0.031 4.580 4.550 -0.002 0.000 0.288 134 Y C 1.767 177.806 175.900 0.232 0.000 1.154 134 Y CA 1.010 59.219 58.100 0.180 0.000 1.229 134 Y CB -0.248 38.272 38.460 0.099 0.000 0.980 134 Y HN 0.233 nan 8.280 nan 0.000 0.540 135 L N 0.367 121.616 121.223 0.043 0.000 2.529 135 L HA 0.078 4.416 4.340 -0.002 0.000 0.223 135 L C 0.690 177.616 176.870 0.092 0.000 1.113 135 L CA 0.534 55.382 54.840 0.013 0.000 0.861 135 L CB -0.650 41.529 42.059 0.201 0.000 1.012 135 L HN -0.134 nan 8.230 nan 0.000 0.461 136 K N 0.627 121.083 120.400 0.093 0.000 2.447 136 K HA 0.273 4.592 4.320 -0.002 0.000 0.281 136 K C 1.140 177.777 176.600 0.061 0.000 1.031 136 K CA 0.866 57.215 56.287 0.103 0.000 1.019 136 K CB -0.065 32.495 32.500 0.099 0.000 0.918 136 K HN 0.312 nan 8.250 nan 0.000 0.476 137 G N 2.225 111.089 108.800 0.106 0.000 2.176 137 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.253 137 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.253 137 G C 0.703 175.651 174.900 0.079 0.000 0.979 137 G CA 0.452 45.604 45.100 0.086 0.000 0.641 137 G HN 0.511 nan 8.290 nan 0.000 0.530 138 S N 0.100 115.886 115.700 0.143 0.000 2.539 138 S HA 0.395 4.863 4.470 -0.002 0.000 0.221 138 S C 1.136 175.974 174.600 0.396 0.000 0.987 138 S CA 0.451 58.750 58.200 0.165 0.000 0.929 138 S CB 0.410 63.630 63.200 0.033 0.000 0.832 138 S HN 0.518 nan 8.310 nan 0.000 0.492 139 S N 1.132 117.044 115.700 0.353 0.000 2.537 139 S HA 0.409 4.878 4.470 -0.002 0.000 0.286 139 S C 1.365 176.102 174.600 0.229 0.000 1.299 139 S CA 0.673 59.007 58.200 0.225 0.000 1.067 139 S CB 0.709 63.945 63.200 0.060 0.000 0.864 139 S HN 0.702 nan 8.310 nan 0.000 0.494 140 G N 2.447 111.366 108.800 0.199 0.000 2.195 140 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.246 140 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.246 140 G C 0.423 175.464 174.900 0.234 0.000 0.984 140 G CA -0.173 45.057 45.100 0.217 0.000 0.633 140 G HN 1.098 nan 8.290 nan 0.000 0.525 141 G N 0.575 109.530 108.800 0.258 0.000 2.634 141 G HA2 0.591 4.550 3.960 -0.002 0.000 0.255 141 G HA3 0.591 4.550 3.960 -0.002 0.000 0.255 141 G C -2.096 172.898 174.900 0.157 0.000 1.205 141 G CA -0.285 44.917 45.100 0.171 0.000 0.884 141 G HN 0.336 nan 8.290 nan 0.000 0.549 142 P HA 0.359 nan 4.420 nan 0.000 0.292 142 P C -0.725 176.579 177.300 0.007 0.000 1.283 142 P CA -0.542 62.590 63.100 0.053 0.000 0.835 142 P CB 1.831 33.557 31.700 0.043 0.000 1.017 143 L N 3.310 124.497 121.223 -0.060 0.000 2.275 143 L HA 0.351 4.690 4.340 -0.002 0.000 0.288 143 L C 0.159 176.972 176.870 -0.094 0.000 1.046 143 L CA -0.811 53.945 54.840 -0.140 0.000 0.805 143 L CB 0.654 42.476 42.059 -0.395 0.000 1.193 143 L HN 0.196 nan 8.230 nan 0.000 0.426 144 L N 3.191 124.409 121.223 -0.008 0.000 2.334 144 L HA 0.487 4.826 4.340 -0.002 0.000 0.273 144 L C 0.161 177.075 176.870 0.073 0.000 1.013 144 L CA -0.542 54.329 54.840 0.051 0.000 0.816 144 L CB 1.533 43.648 42.059 0.094 0.000 1.278 144 L HN 0.743 nan 8.230 nan 0.000 0.431 145 C N 1.434 120.772 119.300 0.064 0.000 2.480 145 C HA 0.458 4.917 4.460 -0.002 0.000 0.358 145 C C -1.146 173.917 174.990 0.121 0.000 1.309 145 C CA -1.155 57.898 59.018 0.058 0.000 2.465 145 C CB 0.586 28.332 27.740 0.009 0.000 2.379 145 C HN 0.766 nan 8.230 nan 0.000 0.642 146 P HA -0.108 nan 4.420 nan 0.000 0.221 146 P C 1.634 178.968 177.300 0.056 0.000 1.145 146 P CA 2.330 65.531 63.100 0.168 0.000 0.795 146 P CB -0.102 31.669 31.700 0.119 0.000 0.775 147 S N -1.646 114.043 115.700 -0.019 0.000 2.603 147 S HA 0.202 4.670 4.470 -0.002 0.000 0.220 147 S C 1.558 176.169 174.600 0.017 0.000 0.967 147 S CA 0.499 58.647 58.200 -0.086 0.000 0.920 147 S CB -1.304 61.711 63.200 -0.309 0.000 0.773 147 S HN 0.267 nan 8.310 nan 0.000 0.529 148 G N 0.789 109.636 108.800 0.078 0.000 2.137 148 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.237 148 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.237 148 G C -0.090 174.977 174.900 0.279 0.000 1.002 148 G CA 0.252 45.432 45.100 0.134 0.000 0.702 148 G HN 0.750 nan 8.290 nan 0.000 0.515 149 H N -1.257 117.818 119.070 0.008 0.000 2.495 149 H HA 0.512 5.067 4.556 -0.002 0.000 0.350 149 H C -0.006 175.318 175.328 -0.006 0.000 1.202 149 H CA -0.804 55.246 56.048 0.003 0.000 1.322 149 H CB 1.933 31.697 29.762 0.003 0.000 1.544 149 H HN 0.062 nan 8.280 nan 0.000 0.565 150 V N 2.630 122.597 119.914 0.088 0.000 2.432 150 V HA -0.031 4.087 4.120 -0.002 0.000 0.275 150 V C 1.156 177.251 176.094 0.001 0.000 1.043 150 V CA -0.075 62.239 62.300 0.023 0.000 0.925 150 V CB 1.312 33.136 31.823 0.002 0.000 0.985 150 V HN 0.713 nan 8.190 nan 0.000 0.466 151 V N 2.081 121.966 119.914 -0.048 0.000 3.661 151 V HA 0.781 4.899 4.120 -0.002 0.000 0.271 151 V C 0.631 176.684 176.094 -0.068 0.000 1.315 151 V CA 1.099 63.364 62.300 -0.058 0.000 1.072 151 V CB 0.063 31.829 31.823 -0.094 0.000 0.830 151 V HN 1.061 nan 8.190 nan 0.000 0.443 152 G N -0.402 108.334 108.800 -0.108 0.000 2.321 152 G HA2 0.524 4.483 3.960 -0.002 0.000 0.296 152 G HA3 0.524 4.483 3.960 -0.002 0.000 0.296 152 G C -2.093 172.811 174.900 0.008 0.000 1.287 152 G CA -0.383 44.712 45.100 -0.008 0.000 0.846 152 G HN 0.210 nan 8.290 nan 0.000 0.508 153 I N 0.197 120.849 120.570 0.136 0.000 2.534 153 I HA 0.420 4.589 4.170 -0.002 0.000 0.288 153 I C -0.799 175.490 176.117 0.287 0.000 1.077 153 I CA -0.644 60.759 61.300 0.172 0.000 1.051 153 I CB 2.117 40.195 38.000 0.130 0.000 1.234 153 I HN 0.532 nan 8.210 nan 0.000 0.425 154 F N 6.939 126.964 119.950 0.125 0.000 2.578 154 F HA 0.229 4.754 4.527 -0.003 0.000 0.376 154 F C 1.070 176.965 175.800 0.159 0.000 1.085 154 F CA 0.594 58.687 58.000 0.155 0.000 1.260 154 F CB 0.555 39.623 39.000 0.114 0.000 1.095 154 F HN 0.533 nan 8.300 nan 0.000 0.573 155 R N 3.518 123.789 120.500 -0.382 0.000 2.191 155 R HA 0.636 4.975 4.340 -0.002 0.000 0.187 155 R C -0.757 175.216 176.300 -0.545 0.000 1.078 155 R CA 0.549 56.463 56.100 -0.309 0.000 1.139 155 R CB 0.359 30.625 30.300 -0.056 0.000 1.120 155 R HN 0.695 nan 8.270 nan 0.000 0.536 156 A N 0.131 122.622 122.820 -0.549 0.000 2.587 156 A HA 0.786 5.104 4.320 -0.002 0.000 0.293 156 A C -1.690 175.870 177.584 -0.041 0.000 1.087 156 A CA -0.491 51.347 52.037 -0.331 0.000 0.692 156 A CB 1.730 20.634 19.000 -0.161 0.000 1.291 156 A HN 0.350 nan 8.150 nan 0.000 0.407 157 A N 0.015 122.893 122.820 0.097 0.000 2.337 157 A HA 0.720 5.038 4.320 -0.002 0.000 0.329 157 A C -0.225 177.434 177.584 0.126 0.000 1.146 157 A CA -0.113 52.073 52.037 0.248 0.000 0.800 157 A CB 1.171 20.371 19.000 0.335 0.000 1.220 157 A HN 2.232 nan 8.150 nan 0.000 0.472 158 V N 1.158 121.146 119.914 0.123 0.000 2.370 158 V HA 0.690 4.809 4.120 -0.002 0.000 0.279 158 V C -0.478 175.661 176.094 0.075 0.000 1.029 158 V CA -0.407 61.938 62.300 0.075 0.000 0.870 158 V CB -0.262 31.596 31.823 0.057 0.000 0.984 158 V HN 1.003 nan 8.190 nan 0.000 0.451 159 C N 3.693 123.029 119.300 0.059 0.000 3.080 159 C HA 0.907 5.366 4.460 -0.002 0.000 0.307 159 C C 0.050 175.064 174.990 0.041 0.000 1.311 159 C CA -0.435 58.617 59.018 0.058 0.000 1.533 159 C CB 1.834 29.614 27.740 0.066 0.000 1.970 159 C HN 1.000 nan 8.230 nan 0.000 0.467 160 T N 1.399 115.976 114.554 0.039 0.000 3.041 160 T HA 0.498 4.846 4.350 -0.002 0.000 0.321 160 T C -0.576 174.141 174.700 0.029 0.000 1.184 160 T CA -0.550 61.568 62.100 0.030 0.000 1.050 160 T CB 1.037 69.919 68.868 0.024 0.000 1.159 160 T HN 0.780 nan 8.240 nan 0.000 0.469 161 R N 1.208 121.723 120.500 0.026 0.000 3.651 161 R HA -0.201 4.138 4.340 -0.002 0.000 0.292 161 R C 0.948 177.266 176.300 0.030 0.000 1.161 161 R CA 1.008 57.123 56.100 0.024 0.000 0.787 161 R CB -2.551 27.761 30.300 0.020 0.000 1.249 161 R HN 1.674 nan 8.270 nan 0.000 0.476 162 G N -1.553 107.269 108.800 0.037 0.000 2.143 162 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.248 162 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.248 162 G C 0.056 174.990 174.900 0.056 0.000 0.991 162 G CA 0.196 45.324 45.100 0.047 0.000 0.689 162 G HN 0.343 nan 8.290 nan 0.000 0.522 163 V N 0.658 120.604 119.914 0.052 0.000 2.378 163 V HA 0.761 4.879 4.120 -0.002 0.000 0.288 163 V C 0.670 176.802 176.094 0.064 0.000 1.016 163 V CA -0.566 61.767 62.300 0.054 0.000 0.840 163 V CB 1.453 33.298 31.823 0.037 0.000 0.994 163 V HN 1.098 nan 8.190 nan 0.000 0.431 164 A N 4.417 127.288 122.820 0.084 0.000 2.451 164 A HA 0.458 4.776 4.320 -0.002 0.000 0.266 164 A C 0.835 178.464 177.584 0.076 0.000 1.119 164 A CA -0.065 52.032 52.037 0.099 0.000 0.786 164 A CB 0.176 19.260 19.000 0.140 0.000 1.061 164 A HN 0.947 nan 8.150 nan 0.000 0.503 165 K N 1.263 121.705 120.400 0.070 0.000 2.399 165 K HA 0.446 4.765 4.320 -0.002 0.000 0.196 165 K C 0.336 176.973 176.600 0.063 0.000 1.103 165 K CA 0.961 57.281 56.287 0.054 0.000 0.986 165 K CB 0.832 33.357 32.500 0.042 0.000 0.952 165 K HN 0.791 nan 8.250 nan 0.000 0.541 166 A N 0.692 123.564 122.820 0.087 0.000 2.609 166 A HA 0.624 4.943 4.320 -0.002 0.000 0.291 166 A C -1.445 176.238 177.584 0.165 0.000 1.096 166 A CA -0.794 51.305 52.037 0.104 0.000 0.684 166 A CB 1.436 20.486 19.000 0.084 0.000 1.282 166 A HN -0.047 nan 8.150 nan 0.000 0.412 167 V N -0.925 119.119 119.914 0.216 0.000 2.656 167 V HA 0.746 4.865 4.120 -0.002 0.000 0.307 167 V C -0.799 175.499 176.094 0.340 0.000 1.051 167 V CA -0.648 61.877 62.300 0.375 0.000 0.893 167 V CB 1.515 33.595 31.823 0.428 0.000 0.999 167 V HN 0.931 nan 8.190 nan 0.000 0.426 168 D N 2.973 123.540 120.400 0.278 0.000 2.210 168 D HA 0.683 5.322 4.640 -0.002 0.000 0.249 168 D C -0.571 175.873 176.300 0.240 0.000 1.062 168 D CA -0.271 53.807 54.000 0.129 0.000 0.891 168 D CB 1.292 42.099 40.800 0.011 0.000 1.186 168 D HN 0.666 nan 8.370 nan 0.000 0.432 169 F N 1.137 121.146 119.950 0.099 0.000 2.620 169 F HA 0.617 5.142 4.527 -0.003 0.000 0.320 169 F C -1.166 174.658 175.800 0.041 0.000 1.069 169 F CA -1.347 56.714 58.000 0.102 0.000 0.953 169 F CB 0.806 39.894 39.000 0.146 0.000 1.322 169 F HN 0.095 nan 8.300 nan 0.000 0.479 170 I N 3.050 123.781 120.570 0.269 0.000 2.297 170 I HA 0.353 4.521 4.170 -0.002 0.000 0.291 170 I C -2.357 173.891 176.117 0.217 0.000 1.033 170 I CA -2.114 59.259 61.300 0.120 0.000 1.253 170 I CB 0.985 39.022 38.000 0.062 0.000 1.396 170 I HN 0.344 nan 8.210 nan 0.000 0.476 171 P HA -0.068 nan 4.420 nan 0.000 0.267 171 P C 0.785 178.100 177.300 0.025 0.000 1.200 171 P CA 0.011 63.222 63.100 0.186 0.000 0.772 171 P CB 0.980 32.728 31.700 0.080 0.000 0.855 172 V N 2.075 121.993 119.914 0.007 0.000 2.871 172 V HA -0.176 3.943 4.120 -0.002 0.000 0.256 172 V C 1.645 177.653 176.094 -0.143 0.000 1.082 172 V CA 1.793 64.022 62.300 -0.119 0.000 1.105 172 V CB -0.964 30.811 31.823 -0.079 0.000 0.713 172 V HN 0.462 nan 8.190 nan 0.000 0.473 173 E N 0.397 120.554 120.200 -0.072 0.000 2.110 173 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 173 E C 2.302 178.843 176.600 -0.099 0.000 0.988 173 E CA 1.569 57.928 56.400 -0.070 0.000 0.804 173 E CB -0.359 29.323 29.700 -0.029 0.000 0.745 173 E HN 0.629 nan 8.360 nan 0.000 0.458 174 S N 0.314 115.951 115.700 -0.106 0.000 2.419 174 S HA -0.138 4.331 4.470 -0.002 0.000 0.233 174 S C 1.885 176.341 174.600 -0.239 0.000 1.016 174 S CA 1.111 59.246 58.200 -0.108 0.000 0.974 174 S CB -0.157 63.000 63.200 -0.071 0.000 0.786 174 S HN 0.223 nan 8.310 nan 0.000 0.492 175 M N 1.059 120.392 119.600 -0.444 0.000 2.115 175 M HA 0.138 4.617 4.480 -0.002 0.000 0.261 175 M C 1.178 177.136 176.300 -0.570 0.000 1.079 175 M CA 1.642 56.394 55.300 -0.914 0.000 1.143 175 M CB -0.254 31.586 32.600 -1.265 0.000 1.332 175 M HN 0.472 nan 8.290 nan 0.000 0.421 176 E N 0.000 120.003 120.200 -0.329 0.000 2.725 176 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 176 E CA 0.000 nan 56.400 nan 0.000 0.976 176 E CB 0.000 nan 29.700 nan 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440