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_A 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 0.000 176.044 176.117 -0.121 0.000 1.063 3 I CA 0.000 61.191 61.300 -0.182 0.000 1.566 3 I CB 0.000 37.863 38.000 -0.228 0.000 1.214 4 T N 1.778 116.301 114.554 -0.052 0.000 2.908 4 T HA 1.011 5.361 4.350 0.000 0.000 0.290 4 T C -0.464 174.245 174.700 0.014 0.000 1.034 4 T CA -0.672 61.424 62.100 -0.007 0.000 1.010 4 T CB 2.799 71.682 68.868 0.025 0.000 1.068 4 T HN 1.051 nan 8.240 nan 0.000 0.481 5 A N 1.638 124.482 122.820 0.040 0.000 2.498 5 A HA 0.879 5.199 4.320 0.000 0.000 0.298 5 A C -1.488 176.162 177.584 0.109 0.000 1.075 5 A CA -1.161 50.887 52.037 0.018 0.000 0.714 5 A CB 1.277 20.272 19.000 -0.008 0.000 1.299 5 A HN 1.377 nan 8.150 nan 0.000 0.407 6 Y N -0.355 119.954 120.300 0.015 0.000 2.562 6 Y HA 0.790 5.340 4.550 -0.000 0.000 0.345 6 Y C -0.124 175.785 175.900 0.015 0.000 1.045 6 Y CA -0.609 57.502 58.100 0.018 0.000 1.028 6 Y CB 1.230 39.698 38.460 0.013 0.000 1.297 6 Y HN 0.894 nan 8.280 nan 0.000 0.463 7 S N 1.906 117.706 115.700 0.167 0.000 2.664 7 S HA 0.717 5.187 4.470 0.000 0.000 0.304 7 S C -1.071 173.615 174.600 0.142 0.000 1.099 7 S CA -0.906 57.333 58.200 0.064 0.000 1.003 7 S CB 1.993 65.219 63.200 0.043 0.000 1.092 7 S HN 0.784 nan 8.310 nan 0.000 0.525 8 Q N 1.090 120.928 119.800 0.064 0.000 2.374 8 Q HA 0.240 4.580 4.340 0.000 0.000 0.250 8 Q C -1.254 174.759 176.000 0.022 0.000 0.918 8 Q CA -0.199 55.647 55.803 0.071 0.000 0.778 8 Q CB 2.092 30.886 28.738 0.092 0.000 1.328 8 Q HN 0.843 nan 8.270 nan 0.000 0.445 9 Q N 1.106 120.918 119.800 0.020 0.000 2.373 9 Q HA 0.167 4.507 4.340 0.000 0.000 0.255 9 Q C 0.247 176.244 176.000 -0.006 0.000 0.980 9 Q CA 0.871 56.673 55.803 -0.001 0.000 0.882 9 Q CB 0.813 29.553 28.738 0.003 0.000 1.249 9 Q HN 0.739 nan 8.270 nan 0.000 0.438 10 T N 0.439 114.980 114.554 -0.021 0.000 2.986 10 T HA 0.371 4.722 4.350 0.000 0.000 0.264 10 T C 0.269 174.952 174.700 -0.028 0.000 0.964 10 T CA -0.407 61.678 62.100 -0.024 0.000 0.895 10 T CB 0.471 69.319 68.868 -0.034 0.000 1.163 10 T HN 0.564 nan 8.240 nan 0.000 0.517 11 R N -0.179 120.302 120.500 -0.031 0.000 2.740 11 R HA 0.680 5.020 4.340 0.000 0.000 0.273 11 R C -0.310 175.974 176.300 -0.026 0.000 0.998 11 R CA -0.828 55.252 56.100 -0.033 0.000 0.900 11 R CB 2.078 32.350 30.300 -0.046 0.000 1.223 11 R HN 0.257 nan 8.270 nan 0.000 0.466 12 G N 0.293 109.080 108.800 -0.022 0.000 2.795 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.267 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.267 12 G C 0.439 175.327 174.900 -0.020 0.000 1.362 12 G CA -0.672 44.418 45.100 -0.017 0.000 1.048 12 G HN 0.408 nan 8.290 nan 0.000 0.547 13 L N -0.590 120.624 121.223 -0.014 0.000 2.044 13 L HA 0.097 4.437 4.340 0.000 0.000 0.205 13 L C 2.729 179.590 176.870 -0.014 0.000 1.075 13 L CA 0.793 55.625 54.840 -0.013 0.000 0.747 13 L CB -0.199 41.856 42.059 -0.006 0.000 0.903 13 L HN 0.432 nan 8.230 nan 0.000 0.435 14 L N -0.374 120.842 121.223 -0.012 0.000 1.994 14 L HA -0.162 4.178 4.340 0.000 0.000 0.208 14 L C 2.396 179.256 176.870 -0.017 0.000 1.071 14 L CA 2.011 56.843 54.840 -0.012 0.000 0.745 14 L CB -0.947 41.106 42.059 -0.010 0.000 0.892 14 L HN 0.326 nan 8.230 nan 0.000 0.431 15 G N -0.892 107.896 108.800 -0.020 0.000 2.440 15 G HA2 -0.348 3.612 3.960 0.000 0.000 0.218 15 G HA3 -0.348 3.612 3.960 0.000 0.000 0.218 15 G C 1.833 176.713 174.900 -0.033 0.000 1.154 15 G CA 0.848 45.933 45.100 -0.026 0.000 0.767 15 G HN 0.564 nan 8.290 nan 0.000 0.552 16 C N 0.392 119.670 119.300 -0.036 0.000 2.388 16 C HA -0.073 4.387 4.460 0.000 0.000 0.277 16 C C 2.820 177.788 174.990 -0.037 0.000 1.210 16 C CA 1.079 60.070 59.018 -0.044 0.000 1.743 16 C CB -1.157 26.557 27.740 -0.044 0.000 2.047 16 C HN 0.491 nan 8.230 nan 0.000 0.458 17 I N 0.704 121.259 120.570 -0.025 0.000 2.091 17 I HA -0.303 3.867 4.170 0.000 0.000 0.240 17 I C 2.415 178.520 176.117 -0.020 0.000 1.046 17 I CA 2.461 63.750 61.300 -0.018 0.000 1.306 17 I CB -0.423 37.569 38.000 -0.012 0.000 1.018 17 I HN 0.426 nan 8.210 nan 0.000 0.404 18 I N -0.221 120.337 120.570 -0.021 0.000 2.252 18 I HA -0.255 3.915 4.170 0.000 0.000 0.245 18 I C 2.498 178.599 176.117 -0.027 0.000 1.102 18 I CA 1.543 62.831 61.300 -0.021 0.000 1.385 18 I CB -0.699 37.290 38.000 -0.019 0.000 1.064 18 I HN 0.288 nan 8.210 nan 0.000 0.414 19 T N -0.137 114.395 114.554 -0.036 0.000 2.720 19 T HA -0.219 4.132 4.350 0.000 0.000 0.268 19 T C 2.119 176.790 174.700 -0.048 0.000 1.037 19 T CA 1.896 63.968 62.100 -0.046 0.000 1.144 19 T CB -0.292 68.541 68.868 -0.059 0.000 0.864 19 T HN 0.262 nan 8.240 nan 0.000 0.444 20 S N 0.484 116.158 115.700 -0.043 0.000 2.370 20 S HA -0.007 4.463 4.470 0.000 0.000 0.226 20 S C 1.915 176.501 174.600 -0.023 0.000 1.033 20 S CA 0.937 59.116 58.200 -0.035 0.000 1.011 20 S CB -0.387 62.799 63.200 -0.024 0.000 0.852 20 S HN 0.408 nan 8.310 nan 0.000 0.457 21 L N 0.625 121.837 121.223 -0.019 0.000 2.179 21 L HA -0.014 4.326 4.340 0.000 0.000 0.208 21 L C 2.848 179.709 176.870 -0.015 0.000 1.096 21 L CA 1.540 56.373 54.840 -0.013 0.000 0.779 21 L CB -0.675 41.378 42.059 -0.010 0.000 0.922 21 L HN 0.482 nan 8.230 nan 0.000 0.443 22 T N -3.975 110.566 114.554 -0.022 0.000 3.009 22 T HA 0.110 4.460 4.350 0.000 0.000 0.258 22 T C 1.624 176.307 174.700 -0.028 0.000 1.063 22 T CA 0.748 62.834 62.100 -0.023 0.000 1.139 22 T CB 0.282 69.135 68.868 -0.025 0.000 0.890 22 T HN 0.415 nan 8.240 nan 0.000 0.471 23 G N 1.253 110.030 108.800 -0.039 0.000 2.179 23 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 23 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 23 G C 0.215 175.080 174.900 -0.059 0.000 0.977 23 G CA 0.074 45.144 45.100 -0.050 0.000 0.641 23 G HN 0.688 nan 8.290 nan 0.000 0.533 24 R N 0.915 121.384 120.500 -0.052 0.000 2.275 24 R HA 0.354 4.694 4.340 0.000 0.000 0.326 24 R C -1.568 174.698 176.300 -0.058 0.000 0.973 24 R CA -0.558 55.512 56.100 -0.050 0.000 0.854 24 R CB 0.881 31.159 30.300 -0.037 0.000 1.156 24 R HN 0.176 nan 8.270 nan 0.000 0.487 25 D N 3.229 123.587 120.400 -0.070 0.000 2.443 25 D HA 0.144 4.784 4.640 0.000 0.000 0.221 25 D C 0.135 176.398 176.300 -0.060 0.000 1.097 25 D CA -0.239 53.717 54.000 -0.074 0.000 0.865 25 D CB 1.017 41.758 40.800 -0.100 0.000 1.034 25 D HN 0.331 nan 8.370 nan 0.000 0.511 26 K N 1.752 122.123 120.400 -0.048 0.000 2.404 26 K HA 0.134 4.454 4.320 0.000 0.000 0.194 26 K C 0.397 176.974 176.600 -0.039 0.000 1.023 26 K CA -0.155 56.108 56.287 -0.040 0.000 1.094 26 K CB 0.174 32.655 32.500 -0.032 0.000 0.841 26 K HN 0.338 nan 8.250 nan 0.000 0.523 27 N N 2.612 121.285 118.700 -0.045 0.000 2.492 27 N HA -0.066 4.674 4.740 0.000 0.000 0.262 27 N C -0.300 175.185 175.510 -0.042 0.000 1.202 27 N CA -0.130 52.895 53.050 -0.041 0.000 0.926 27 N CB 0.514 38.974 38.487 -0.046 0.000 1.078 27 N HN 0.127 nan 8.380 nan 0.000 0.454 28 Q N 2.630 122.410 119.800 -0.033 0.000 2.255 28 Q HA 0.019 4.359 4.340 0.000 0.000 0.280 28 Q C -0.922 175.057 176.000 -0.035 0.000 1.068 28 Q CA 0.025 55.809 55.803 -0.030 0.000 0.911 28 Q CB 0.561 29.287 28.738 -0.021 0.000 1.157 28 Q HN 0.305 nan 8.270 nan 0.000 0.380 29 V N 4.721 124.611 119.914 -0.041 0.000 2.567 29 V HA 0.337 4.457 4.120 0.000 0.000 0.289 29 V C -0.039 176.034 176.094 -0.036 0.000 1.049 29 V CA -0.175 62.097 62.300 -0.046 0.000 0.969 29 V CB 1.618 33.407 31.823 -0.057 0.000 0.995 29 V HN 0.950 nan 8.190 nan 0.000 0.471 30 D N 1.261 121.638 120.400 -0.038 0.000 2.713 30 D HA 0.630 5.270 4.640 0.000 0.000 0.306 30 D C -0.231 176.042 176.300 -0.045 0.000 1.299 30 D CA 0.895 54.875 54.000 -0.033 0.000 0.823 30 D CB 1.854 42.641 40.800 -0.021 0.000 1.353 30 D HN 1.066 nan 8.370 nan 0.000 0.447 31 G N 0.448 109.219 108.800 -0.048 0.000 2.757 31 G HA2 -0.127 3.833 3.960 0.000 0.000 0.638 31 G HA3 -0.127 3.833 3.960 0.000 0.000 0.638 31 G C 0.101 174.971 174.900 -0.050 0.000 1.344 31 G CA 0.302 45.360 45.100 -0.071 0.000 0.855 31 G HN 0.490 nan 8.290 nan 0.000 0.537 32 E N -1.608 118.561 120.200 -0.052 0.000 2.340 32 E HA 0.392 4.743 4.350 0.000 0.000 0.198 32 E C 0.759 177.358 176.600 -0.003 0.000 0.961 32 E CA 0.863 57.249 56.400 -0.022 0.000 0.905 32 E CB 0.921 30.607 29.700 -0.024 0.000 0.884 32 E HN 0.588 nan 8.360 nan 0.000 0.491 33 V N 2.268 122.169 119.914 -0.021 0.000 2.525 33 V HA 0.279 4.399 4.120 0.000 0.000 0.299 33 V C -0.845 175.233 176.094 -0.026 0.000 1.034 33 V CA -0.988 61.309 62.300 -0.004 0.000 0.863 33 V CB 1.709 33.527 31.823 -0.008 0.000 0.999 33 V HN -0.014 nan 8.190 nan 0.000 0.423 34 Q N 3.085 122.874 119.800 -0.017 0.000 2.243 34 Q HA 0.497 4.837 4.340 0.000 0.000 0.252 34 Q C -0.456 175.497 176.000 -0.078 0.000 0.909 34 Q CA -0.513 55.257 55.803 -0.056 0.000 0.922 34 Q CB 2.295 30.992 28.738 -0.069 0.000 1.215 34 Q HN 0.527 nan 8.270 nan 0.000 0.427 35 V N 4.806 124.656 119.914 -0.107 0.000 2.389 35 V HA 0.255 4.375 4.120 0.000 0.000 0.264 35 V C 0.328 176.292 176.094 -0.218 0.000 1.049 35 V CA -0.224 61.991 62.300 -0.142 0.000 0.932 35 V CB 0.077 31.833 31.823 -0.112 0.000 1.011 35 V HN 0.525 nan 8.190 nan 0.000 0.475 36 L N 4.102 125.110 121.223 -0.359 0.000 2.352 36 L HA 0.804 5.144 4.340 0.000 0.000 0.269 36 L C 0.176 176.704 176.870 -0.569 0.000 1.034 36 L CA -0.202 54.323 54.840 -0.525 0.000 0.806 36 L CB 1.949 43.509 42.059 -0.832 0.000 1.244 36 L HN 0.662 nan 8.230 nan 0.000 0.447 37 S N -0.048 115.407 115.700 -0.408 0.000 2.536 37 S HA 0.704 5.174 4.470 0.000 0.000 0.271 37 S C -0.500 174.035 174.600 -0.109 0.000 1.134 37 S CA -0.360 57.697 58.200 -0.238 0.000 0.897 37 S CB 1.840 64.961 63.200 -0.132 0.000 1.094 37 S HN 0.783 nan 8.310 nan 0.000 0.473 38 T N 1.069 115.643 114.554 0.035 0.000 2.864 38 T HA 0.779 5.129 4.350 0.000 0.000 0.276 38 T C 1.612 176.340 174.700 0.047 0.000 1.006 38 T CA -0.140 62.001 62.100 0.069 0.000 0.970 38 T CB 0.317 69.273 68.868 0.147 0.000 1.420 38 T HN 0.987 nan 8.240 nan 0.000 0.601 39 A N 0.614 123.461 122.820 0.045 0.000 1.873 39 A HA 0.019 4.339 4.320 0.000 0.000 0.215 39 A C 2.604 180.214 177.584 0.043 0.000 1.186 39 A CA 2.454 54.511 52.037 0.033 0.000 0.616 39 A CB -1.835 17.181 19.000 0.027 0.000 0.823 39 A HN 1.068 nan 8.150 nan 0.000 0.442 40 T N -1.663 112.925 114.554 0.057 0.000 2.812 40 T HA 0.016 4.366 4.350 0.000 0.000 0.264 40 T C 0.851 175.601 174.700 0.082 0.000 1.042 40 T CA 1.146 63.282 62.100 0.059 0.000 1.140 40 T CB -0.335 68.564 68.868 0.051 0.000 0.870 40 T HN 0.736 nan 8.240 nan 0.000 0.445 41 Q N -0.651 119.229 119.800 0.134 0.000 2.553 41 Q HA 0.713 5.053 4.340 0.000 0.000 0.293 41 Q C -1.634 174.507 176.000 0.235 0.000 1.038 41 Q CA -1.113 54.803 55.803 0.189 0.000 0.777 41 Q CB 1.864 30.732 28.738 0.217 0.000 1.487 41 Q HN 0.068 nan 8.270 nan 0.000 0.426 42 S N 0.493 116.330 115.700 0.229 0.000 2.594 42 S HA 0.829 5.299 4.470 0.000 0.000 0.296 42 S C -1.446 173.278 174.600 0.207 0.000 1.124 42 S CA -0.514 57.744 58.200 0.096 0.000 1.011 42 S CB 0.384 63.586 63.200 0.004 0.000 1.016 42 S HN 0.544 nan 8.310 nan 0.000 0.485 43 F N 2.263 122.210 119.950 -0.004 0.000 3.049 43 F HA 0.786 5.313 4.527 0.000 0.000 0.329 43 F C -1.588 174.217 175.800 0.008 0.000 1.208 43 F CA -1.385 56.615 58.000 0.000 0.000 0.956 43 F CB 0.792 39.785 39.000 -0.011 0.000 1.469 43 F HN 0.336 nan 8.300 nan 0.000 0.516 44 L N 0.898 122.232 121.223 0.185 0.000 2.309 44 L HA 0.928 5.268 4.340 0.000 0.000 0.261 44 L C -0.965 176.025 176.870 0.199 0.000 1.021 44 L CA -1.366 53.526 54.840 0.086 0.000 0.823 44 L CB 2.107 44.221 42.059 0.091 0.000 1.366 44 L HN 0.936 nan 8.230 nan 0.000 0.423 45 A N 0.098 123.007 122.820 0.148 0.000 2.398 45 A HA 0.736 5.056 4.320 0.000 0.000 0.301 45 A C -0.755 176.927 177.584 0.163 0.000 1.041 45 A CA -0.424 51.744 52.037 0.218 0.000 0.711 45 A CB 1.504 20.669 19.000 0.275 0.000 1.240 45 A HN 0.573 nan 8.150 nan 0.000 0.420 46 T N 1.876 116.550 114.554 0.199 0.000 2.744 46 T HA 0.349 4.699 4.350 0.000 0.000 0.291 46 T C -0.080 174.757 174.700 0.229 0.000 0.957 46 T CA -0.068 62.135 62.100 0.170 0.000 1.002 46 T CB 0.098 69.053 68.868 0.146 0.000 0.919 46 T HN 0.659 nan 8.240 nan 0.000 0.468 47 C N 4.581 123.972 119.300 0.150 0.000 2.464 47 C HA 0.527 4.987 4.460 0.000 0.000 0.370 47 C C 0.420 175.500 174.990 0.150 0.000 1.267 47 C CA -0.889 58.212 59.018 0.139 0.000 1.781 47 C CB -1.431 26.346 27.740 0.061 0.000 2.431 47 C HN 0.668 nan 8.230 nan 0.000 0.556 48 V N 4.137 124.194 119.914 0.238 0.000 2.488 48 V HA 0.381 4.501 4.120 0.000 0.000 0.293 48 V C 0.026 176.249 176.094 0.215 0.000 1.027 48 V CA -0.673 61.750 62.300 0.205 0.000 0.862 48 V CB 0.832 32.785 31.823 0.217 0.000 1.008 48 V HN 1.034 nan 8.190 nan 0.000 0.428 49 N N 3.305 122.069 118.700 0.107 0.000 2.735 49 N HA -0.207 4.533 4.740 0.000 0.000 0.248 49 N C 1.048 176.604 175.510 0.078 0.000 1.083 49 N CA 0.779 53.883 53.050 0.089 0.000 0.703 49 N CB -0.838 37.715 38.487 0.111 0.000 1.005 49 N HN 1.582 nan 8.380 nan 0.000 0.550 50 G N -2.257 106.573 108.800 0.050 0.000 2.136 50 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 50 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 50 G C -0.056 174.825 174.900 -0.032 0.000 0.989 50 G CA 0.244 45.351 45.100 0.012 0.000 0.682 50 G HN 0.449 nan 8.290 nan 0.000 0.522 51 V N 0.195 120.069 119.914 -0.068 0.000 2.495 51 V HA 0.497 4.617 4.120 0.000 0.000 0.298 51 V C 0.652 176.559 176.094 -0.311 0.000 1.031 51 V CA -0.833 61.279 62.300 -0.312 0.000 0.871 51 V CB 1.901 33.298 31.823 -0.709 0.000 0.988 51 V HN 0.352 nan 8.190 nan 0.000 0.432 52 C N 4.837 124.017 119.300 -0.199 0.000 2.349 52 C HA 0.436 4.896 4.460 0.000 0.000 0.348 52 C C -0.127 174.827 174.990 -0.061 0.000 1.223 52 C CA -0.895 58.121 59.018 -0.004 0.000 1.746 52 C CB -1.078 26.774 27.740 0.188 0.000 2.360 52 C HN 0.840 nan 8.230 nan 0.000 0.533 53 W N 2.172 123.533 121.300 0.102 0.000 2.516 53 W HA 0.666 5.326 4.660 0.000 0.000 0.343 53 W C 0.584 177.151 176.519 0.080 0.000 1.094 53 W CA -0.218 57.144 57.345 0.029 0.000 1.250 53 W CB 0.993 30.426 29.460 -0.045 0.000 1.308 53 W HN 0.541 nan 8.180 nan 0.000 0.588 54 T N -0.317 114.412 114.554 0.292 0.000 2.718 54 T HA 0.409 4.759 4.350 0.000 0.000 0.306 54 T C -1.307 173.428 174.700 0.059 0.000 1.485 54 T CA -0.802 61.426 62.100 0.213 0.000 0.997 54 T CB 0.476 69.565 68.868 0.368 0.000 1.504 54 T HN 0.504 nan 8.240 nan 0.000 0.497 55 V N 2.696 122.566 119.914 -0.074 0.000 2.614 55 V HA 0.405 4.525 4.120 0.000 0.000 0.291 55 V C 1.108 177.014 176.094 -0.312 0.000 1.049 55 V CA -0.260 61.886 62.300 -0.256 0.000 1.038 55 V CB 0.364 31.809 31.823 -0.630 0.000 0.980 55 V HN 0.934 nan 8.190 nan 0.000 0.481 56 Y N 4.562 124.722 120.300 -0.234 0.000 2.293 56 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 56 Y C 2.448 178.241 175.900 -0.178 0.000 1.137 56 Y CA 2.274 60.276 58.100 -0.163 0.000 1.202 56 Y CB -0.206 38.215 38.460 -0.064 0.000 0.990 56 Y HN 0.919 nan 8.280 nan 0.000 0.537 57 H N -2.470 116.505 119.070 -0.158 0.000 2.546 57 H HA 0.109 4.665 4.556 0.000 0.000 0.277 57 H C 1.913 177.010 175.328 -0.385 0.000 1.004 57 H CA 0.930 56.840 56.048 -0.230 0.000 1.231 57 H CB -0.335 29.360 29.762 -0.112 0.000 1.382 57 H HN 0.456 nan 8.280 nan 0.000 0.580 58 G N 0.672 109.002 108.800 -0.783 0.000 2.524 58 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 58 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 58 G C 1.831 176.224 174.900 -0.844 0.000 1.187 58 G CA 0.591 45.008 45.100 -1.138 0.000 0.825 58 G HN 0.508 nan 8.290 nan 0.000 0.558 59 A N -0.102 122.379 122.820 -0.566 0.000 2.072 59 A HA 0.474 4.794 4.320 0.000 0.000 0.216 59 A C 2.001 179.503 177.584 -0.138 0.000 1.156 59 A CA 1.535 53.566 52.037 -0.010 0.000 0.701 59 A CB -0.814 18.313 19.000 0.211 0.000 0.816 59 A HN 1.702 nan 8.150 nan 0.000 0.458 60 G N -0.172 108.332 108.800 -0.495 0.000 2.596 60 G HA2 -0.325 3.635 3.960 0.000 0.000 0.295 60 G HA3 -0.325 3.635 3.960 0.000 0.000 0.295 60 G C 0.870 175.573 174.900 -0.327 0.000 1.240 60 G CA 1.421 46.110 45.100 -0.685 0.000 0.985 60 G HN 1.655 nan 8.290 nan 0.000 0.555 61 S N 0.088 115.752 115.700 -0.059 0.000 2.574 61 S HA 0.472 4.942 4.470 0.000 0.000 0.242 61 S C 0.536 175.199 174.600 0.103 0.000 0.982 61 S CA 0.491 58.736 58.200 0.075 0.000 0.977 61 S CB 0.268 63.546 63.200 0.130 0.000 0.814 61 S HN 0.715 nan 8.310 nan 0.000 0.464 62 K N 2.596 123.079 120.400 0.137 0.000 2.202 62 K HA 0.304 4.624 4.320 0.000 0.000 0.264 62 K C 0.579 177.400 176.600 0.368 0.000 1.010 62 K CA -0.118 56.289 56.287 0.200 0.000 0.940 62 K CB 0.487 33.098 32.500 0.185 0.000 0.983 62 K HN 0.453 nan 8.250 nan 0.000 0.475 63 T N -0.480 114.232 114.554 0.263 0.000 2.860 63 T HA 0.240 4.590 4.350 0.000 0.000 0.299 63 T C -0.173 174.537 174.700 0.017 0.000 1.045 63 T CA -0.863 61.377 62.100 0.233 0.000 1.071 63 T CB 0.544 69.461 68.868 0.081 0.000 0.985 63 T HN 0.335 nan 8.240 nan 0.000 0.537 64 L N 1.758 122.775 121.223 -0.343 0.000 2.305 64 L HA 0.691 5.031 4.340 0.000 0.000 0.284 64 L C 0.187 176.825 176.870 -0.386 0.000 1.013 64 L CA -0.639 53.764 54.840 -0.729 0.000 0.819 64 L CB 0.677 41.771 42.059 -1.608 0.000 1.227 64 L HN 1.000 nan 8.230 nan 0.000 0.417 65 A N 3.630 126.276 122.820 -0.289 0.000 2.477 65 A HA 0.627 4.947 4.320 0.000 0.000 0.246 65 A C 0.412 177.884 177.584 -0.187 0.000 1.078 65 A CA 0.548 52.474 52.037 -0.185 0.000 0.770 65 A CB -0.233 18.682 19.000 -0.142 0.000 1.011 65 A HN 0.981 nan 8.150 nan 0.000 0.494 66 G N 0.837 109.557 108.800 -0.133 0.000 2.798 66 G HA2 0.617 4.577 3.960 0.000 0.000 0.286 66 G HA3 0.617 4.577 3.960 0.000 0.000 0.286 66 G C -2.375 172.478 174.900 -0.079 0.000 1.389 66 G CA -0.897 44.134 45.100 -0.114 0.000 0.894 66 G HN 0.313 nan 8.290 nan 0.000 0.488 67 P HA 0.019 nan 4.420 nan 0.000 0.217 67 P C 0.959 178.235 177.300 -0.040 0.000 1.150 67 P CA 1.187 64.257 63.100 -0.049 0.000 0.832 67 P CB 0.282 31.957 31.700 -0.043 0.000 0.787 68 K N -0.501 119.876 120.400 -0.038 0.000 2.446 68 K HA 0.418 4.738 4.320 0.000 0.000 0.203 68 K C 0.786 177.367 176.600 -0.031 0.000 1.027 68 K CA 0.157 56.426 56.287 -0.030 0.000 1.166 68 K CB 0.219 32.705 32.500 -0.023 0.000 0.869 68 K HN 0.143 nan 8.250 nan 0.000 0.504 69 G N 2.143 110.919 108.800 -0.041 0.000 2.566 69 G HA2 -0.157 3.803 3.960 0.000 0.000 0.599 69 G HA3 -0.157 3.803 3.960 0.000 0.000 0.599 69 G C -3.000 171.871 174.900 -0.048 0.000 1.292 69 G CA -1.382 43.694 45.100 -0.039 0.000 0.922 69 G HN -0.116 nan 8.290 nan 0.000 0.514 70 P HA 0.312 nan 4.420 nan 0.000 0.262 70 P C 0.046 177.328 177.300 -0.030 0.000 1.182 70 P CA 0.313 63.388 63.100 -0.042 0.000 0.761 70 P CB 0.247 31.940 31.700 -0.013 0.000 0.795 71 I N 2.698 123.235 120.570 -0.055 0.000 2.315 71 I HA 0.132 4.303 4.170 0.000 0.000 0.291 71 I C 0.780 176.981 176.117 0.140 0.000 1.006 71 I CA -0.309 60.992 61.300 0.002 0.000 1.265 71 I CB 0.861 38.820 38.000 -0.069 0.000 1.387 71 I HN 0.179 nan 8.210 nan 0.000 0.475 72 T N 5.888 120.530 114.554 0.147 0.000 2.919 72 T HA 0.089 4.439 4.350 0.000 0.000 0.302 72 T C 0.159 175.014 174.700 0.258 0.000 1.031 72 T CA -0.477 61.733 62.100 0.183 0.000 1.127 72 T CB 0.379 69.305 68.868 0.097 0.000 0.952 72 T HN 0.493 nan 8.240 nan 0.000 0.540 73 Q N 1.949 121.869 119.800 0.199 0.000 2.286 73 Q HA 0.044 4.385 4.340 0.000 0.000 0.290 73 Q C 1.169 177.161 176.000 -0.014 0.000 1.049 73 Q CA -0.079 55.696 55.803 -0.047 0.000 0.923 73 Q CB 0.373 28.987 28.738 -0.208 0.000 1.183 73 Q HN 0.708 nan 8.270 nan 0.000 0.383 74 M N 1.452 121.027 119.600 -0.041 0.000 2.501 74 M HA 0.127 4.607 4.480 0.000 0.000 0.261 74 M C -0.444 175.876 176.300 0.034 0.000 1.129 74 M CA 0.993 56.288 55.300 -0.008 0.000 1.126 74 M CB 0.467 33.057 32.600 -0.016 0.000 1.359 74 M HN 0.500 nan 8.290 nan 0.000 0.471 75 Y N 0.459 120.660 120.300 -0.166 0.000 2.386 75 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 75 Y C -1.564 174.292 175.900 -0.073 0.000 1.002 75 Y CA -0.732 57.325 58.100 -0.071 0.000 1.068 75 Y CB 1.756 40.225 38.460 0.016 0.000 1.203 75 Y HN 0.050 nan 8.280 nan 0.000 0.443 76 T N 5.420 119.978 114.554 0.007 0.000 3.008 76 T HA 0.225 4.576 4.350 0.000 0.000 0.328 76 T C -1.240 173.406 174.700 -0.090 0.000 1.020 76 T CA -0.723 61.391 62.100 0.023 0.000 1.043 76 T CB 0.395 69.252 68.868 -0.018 0.000 1.010 76 T HN 0.670 nan 8.240 nan 0.000 0.466 77 N N 2.485 121.202 118.700 0.030 0.000 2.626 77 N HA 0.361 5.101 4.740 0.000 0.000 0.249 77 N C 0.971 176.388 175.510 -0.156 0.000 1.021 77 N CA -0.363 52.660 53.050 -0.045 0.000 0.886 77 N CB 0.975 39.559 38.487 0.162 0.000 1.149 77 N HN 0.209 nan 8.380 nan 0.000 0.517 78 V N 2.167 121.878 119.914 -0.339 0.000 2.667 78 V HA -0.139 3.982 4.120 0.000 0.000 0.252 78 V C 1.120 177.045 176.094 -0.282 0.000 1.065 78 V CA 1.464 63.412 62.300 -0.587 0.000 1.083 78 V CB -0.214 31.210 31.823 -0.664 0.000 0.692 78 V HN 0.675 nan 8.190 nan 0.000 0.468 79 D N -0.366 119.937 120.400 -0.161 0.000 2.194 79 D HA -0.123 4.517 4.640 0.000 0.000 0.204 79 D C 2.167 178.438 176.300 -0.049 0.000 0.964 79 D CA 0.884 54.830 54.000 -0.091 0.000 0.846 79 D CB -0.154 40.603 40.800 -0.072 0.000 0.962 79 D HN 0.575 nan 8.370 nan 0.000 0.490 80 Q N 0.928 120.712 119.800 -0.028 0.000 2.403 80 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 80 Q C -0.311 175.702 176.000 0.021 0.000 0.932 80 Q CA 0.408 56.212 55.803 0.002 0.000 0.945 80 Q CB 0.144 28.900 28.738 0.030 0.000 1.045 80 Q HN -0.113 nan 8.270 nan 0.000 0.511 81 D N -0.038 120.374 120.400 0.020 0.000 2.811 81 D HA -0.203 4.437 4.640 0.000 0.000 0.231 81 D C -1.547 174.819 176.300 0.109 0.000 1.157 81 D CA 0.592 54.648 54.000 0.093 0.000 0.716 81 D CB -1.081 39.785 40.800 0.110 0.000 1.077 81 D HN 0.385 nan 8.370 nan 0.000 0.428 82 L N 0.373 121.670 121.223 0.124 0.000 2.356 82 L HA 0.692 5.032 4.340 0.000 0.000 0.277 82 L C -0.554 176.466 176.870 0.250 0.000 0.996 82 L CA -0.909 54.024 54.840 0.155 0.000 0.822 82 L CB 1.863 43.990 42.059 0.112 0.000 1.256 82 L HN 0.062 nan 8.230 nan 0.000 0.413 83 V N 1.588 121.604 119.914 0.170 0.000 3.001 83 V HA 1.090 5.210 4.120 0.000 0.000 0.314 83 V C -0.376 175.628 176.094 -0.151 0.000 1.099 83 V CA -0.071 62.246 62.300 0.029 0.000 0.989 83 V CB 1.749 33.429 31.823 -0.238 0.000 1.040 83 V HN 0.949 nan 8.190 nan 0.000 0.434 84 G N 2.481 111.014 108.800 -0.445 0.000 2.719 84 G HA2 0.594 4.554 3.960 0.000 0.000 0.298 84 G HA3 0.594 4.554 3.960 0.000 0.000 0.298 84 G C -1.491 173.037 174.900 -0.621 0.000 1.433 84 G CA -0.529 44.068 45.100 -0.838 0.000 1.034 84 G HN 0.741 nan 8.290 nan 0.000 0.517 85 W N 1.595 122.694 121.300 -0.335 0.000 2.573 85 W HA 0.373 5.033 4.660 -0.000 0.000 0.326 85 W C -2.303 174.066 176.519 -0.249 0.000 1.049 85 W CA -2.486 54.731 57.345 -0.214 0.000 1.220 85 W CB 1.929 31.314 29.460 -0.125 0.000 1.373 85 W HN 0.318 nan 8.180 nan 0.000 0.507 86 P HA -0.083 nan 4.420 nan 0.000 0.257 86 P C 0.014 177.316 177.300 0.003 0.000 1.153 86 P CA 0.775 63.873 63.100 -0.004 0.000 0.762 86 P CB 0.087 31.796 31.700 0.015 0.000 0.743 87 A N 6.242 129.045 122.820 -0.027 0.000 2.477 87 A HA 0.339 4.659 4.320 0.000 0.000 0.246 87 A C -1.867 175.697 177.584 -0.033 0.000 1.078 87 A CA -0.982 51.041 52.037 -0.024 0.000 0.770 87 A CB -1.029 17.959 19.000 -0.021 0.000 1.011 87 A HN 0.388 nan 8.150 nan 0.000 0.494 88 P HA 0.215 nan 4.420 nan 0.000 0.269 88 P C -2.505 174.769 177.300 -0.042 0.000 1.209 88 P CA -0.851 62.213 63.100 -0.060 0.000 0.776 88 P CB -0.145 31.503 31.700 -0.088 0.000 0.876 89 P HA 0.081 nan 4.420 nan 0.000 0.267 89 P C 0.893 178.176 177.300 -0.028 0.000 1.205 89 P CA 0.793 63.877 63.100 -0.027 0.000 0.765 89 P CB 0.346 32.032 31.700 -0.023 0.000 0.828 90 G N 1.992 110.778 108.800 -0.022 0.000 2.307 90 G HA2 -0.126 3.834 3.960 0.000 0.000 0.210 90 G HA3 -0.126 3.834 3.960 0.000 0.000 0.210 90 G C 0.375 175.262 174.900 -0.022 0.000 1.005 90 G CA 0.001 45.088 45.100 -0.021 0.000 0.634 90 G HN 0.832 nan 8.290 nan 0.000 0.496 91 A N 0.997 123.801 122.820 -0.025 0.000 2.498 91 A HA 0.580 4.900 4.320 0.000 0.000 0.239 91 A C 0.718 178.293 177.584 -0.014 0.000 1.068 91 A CA 0.468 52.492 52.037 -0.023 0.000 0.766 91 A CB 0.083 19.070 19.000 -0.021 0.000 1.003 91 A HN 0.555 nan 8.150 nan 0.000 0.497 92 R N 2.184 122.675 120.500 -0.015 0.000 2.196 92 R HA 0.302 4.642 4.340 0.000 0.000 0.340 92 R C -0.299 176.000 176.300 -0.003 0.000 1.043 92 R CA -0.078 56.015 56.100 -0.011 0.000 0.883 92 R CB 1.053 31.342 30.300 -0.018 0.000 1.078 92 R HN 0.586 nan 8.270 nan 0.000 0.462 93 S N 4.189 119.889 115.700 0.001 0.000 2.499 93 S HA 0.280 4.750 4.470 0.000 0.000 0.275 93 S C 0.457 175.056 174.600 -0.003 0.000 1.257 93 S CA -0.512 57.694 58.200 0.012 0.000 1.050 93 S CB 0.420 63.629 63.200 0.015 0.000 0.937 93 S HN 0.408 nan 8.310 nan 0.000 0.490 94 M N 2.643 122.244 119.600 0.003 0.000 2.159 94 M HA 0.286 4.766 4.480 0.000 0.000 0.293 94 M C 0.319 176.574 176.300 -0.075 0.000 1.186 94 M CA -0.158 55.121 55.300 -0.035 0.000 1.073 94 M CB 0.711 33.303 32.600 -0.014 0.000 1.419 94 M HN 0.421 nan 8.290 nan 0.000 0.490 95 T N 1.469 115.908 114.554 -0.192 0.000 2.863 95 T HA 0.503 4.853 4.350 0.000 0.000 0.285 95 T C -2.542 172.005 174.700 -0.254 0.000 1.009 95 T CA -1.282 60.662 62.100 -0.260 0.000 0.989 95 T CB 1.752 70.379 68.868 -0.401 0.000 1.004 95 T HN 0.323 nan 8.240 nan 0.000 0.455 96 P HA 0.239 nan 4.420 nan 0.000 0.276 96 P C 0.111 177.467 177.300 0.095 0.000 1.230 96 P CA -0.587 62.501 63.100 -0.020 0.000 0.776 96 P CB 0.223 31.913 31.700 -0.017 0.000 0.888 97 C N 2.943 122.331 119.300 0.147 0.000 2.640 97 C HA 0.488 4.948 4.460 0.000 0.000 0.330 97 C C 1.393 176.464 174.990 0.135 0.000 1.416 97 C CA 1.122 60.278 59.018 0.230 0.000 2.396 97 C CB -0.574 27.244 27.740 0.130 0.000 2.330 97 C HN 0.844 nan 8.230 nan 0.000 0.704 98 T N -2.221 112.379 114.554 0.078 0.000 3.508 98 T HA -0.099 4.251 4.350 0.000 0.000 0.278 98 T C 1.132 175.838 174.700 0.010 0.000 0.881 98 T CA 0.582 62.710 62.100 0.047 0.000 0.774 98 T CB -1.623 67.282 68.868 0.062 0.000 1.230 98 T HN 1.356 nan 8.240 nan 0.000 0.837 99 C N 3.286 122.570 119.300 -0.027 0.000 2.413 99 C HA 0.461 4.921 4.460 0.000 0.000 0.292 99 C C 2.284 177.260 174.990 -0.023 0.000 1.435 99 C CA 0.310 59.300 59.018 -0.046 0.000 1.791 99 C CB -2.057 25.625 27.740 -0.096 0.000 1.784 99 C HN 1.680 nan 8.230 nan 0.000 0.548 100 G N 1.451 110.246 108.800 -0.008 0.000 2.338 100 G HA2 -0.180 3.780 3.960 0.000 0.000 0.296 100 G HA3 -0.180 3.780 3.960 0.000 0.000 0.296 100 G C 0.125 175.023 174.900 -0.004 0.000 1.040 100 G CA 0.661 45.762 45.100 0.002 0.000 1.004 100 G HN 1.030 nan 8.290 nan 0.000 0.509 101 S N -1.468 114.225 115.700 -0.011 0.000 2.655 101 S HA 0.746 5.216 4.470 0.000 0.000 0.265 101 S C 1.392 175.980 174.600 -0.020 0.000 1.240 101 S CA 0.627 58.819 58.200 -0.014 0.000 0.986 101 S CB 1.731 64.923 63.200 -0.013 0.000 0.985 101 S HN 0.755 nan 8.310 nan 0.000 0.562 102 S N -0.121 115.561 115.700 -0.031 0.000 2.653 102 S HA 0.266 4.736 4.470 0.000 0.000 0.259 102 S C -0.748 173.806 174.600 -0.077 0.000 1.076 102 S CA -0.262 57.918 58.200 -0.034 0.000 1.051 102 S CB -0.034 63.159 63.200 -0.012 0.000 0.994 102 S HN 0.739 nan 8.310 nan 0.000 0.552 103 D N 1.978 122.315 120.400 -0.105 0.000 2.343 103 D HA 0.402 5.042 4.640 0.000 0.000 0.255 103 D C -0.518 175.557 176.300 -0.375 0.000 1.187 103 D CA 0.453 54.327 54.000 -0.210 0.000 0.875 103 D CB 0.697 41.395 40.800 -0.171 0.000 1.136 103 D HN 0.319 nan 8.370 nan 0.000 0.469 104 L N 2.225 123.151 121.223 -0.495 0.000 2.286 104 L HA 0.506 4.846 4.340 0.000 0.000 0.265 104 L C -0.827 175.526 176.870 -0.862 0.000 1.012 104 L CA -1.121 53.403 54.840 -0.527 0.000 0.818 104 L CB 1.333 43.201 42.059 -0.319 0.000 1.337 104 L HN 0.311 nan 8.230 nan 0.000 0.438 105 Y N 1.373 121.626 120.300 -0.079 0.000 2.326 105 Y HA 0.384 4.933 4.550 -0.000 0.000 0.331 105 Y C -0.425 175.425 175.900 -0.084 0.000 0.962 105 Y CA -0.734 57.328 58.100 -0.064 0.000 1.167 105 Y CB 1.781 40.218 38.460 -0.037 0.000 1.148 105 Y HN 0.212 nan 8.280 nan 0.000 0.463 106 L N 5.342 126.574 121.223 0.014 0.000 2.281 106 L HA 0.466 4.806 4.340 0.000 0.000 0.285 106 L C -0.731 176.148 176.870 0.016 0.000 1.074 106 L CA -0.615 54.199 54.840 -0.043 0.000 0.817 106 L CB 0.637 42.604 42.059 -0.152 0.000 1.168 106 L HN 0.396 nan 8.230 nan 0.000 0.434 107 V N 4.874 124.796 119.914 0.012 0.000 2.406 107 V HA 0.420 4.540 4.120 0.000 0.000 0.272 107 V C 0.793 176.888 176.094 0.001 0.000 1.043 107 V CA -0.328 61.986 62.300 0.024 0.000 0.915 107 V CB 0.825 32.661 31.823 0.021 0.000 0.988 107 V HN 0.934 nan 8.190 nan 0.000 0.466 108 T N 2.120 116.674 114.554 -0.000 0.000 2.862 108 T HA 0.291 4.641 4.350 0.000 0.000 0.276 108 T C 1.180 175.819 174.700 -0.102 0.000 0.974 108 T CA -0.484 61.574 62.100 -0.070 0.000 0.966 108 T CB 1.067 69.853 68.868 -0.136 0.000 1.072 108 T HN 0.537 nan 8.240 nan 0.000 0.538 109 R N -0.396 119.966 120.500 -0.229 0.000 2.159 109 R HA -0.129 4.211 4.340 0.000 0.000 0.237 109 R C 1.460 177.587 176.300 -0.288 0.000 1.131 109 R CA 1.391 57.318 56.100 -0.288 0.000 0.982 109 R CB -0.406 29.637 30.300 -0.427 0.000 0.868 109 R HN 0.731 nan 8.270 nan 0.000 0.453 110 H N -0.715 118.329 119.070 -0.045 0.000 2.536 110 H HA 0.204 4.760 4.556 0.000 0.000 0.276 110 H C 0.793 176.156 175.328 0.059 0.000 1.019 110 H CA 0.590 56.653 56.048 0.026 0.000 1.159 110 H CB 0.498 30.310 29.762 0.082 0.000 1.373 110 H HN 0.302 nan 8.280 nan 0.000 0.584 111 A N 1.320 124.199 122.820 0.098 0.000 2.832 111 A HA -0.210 4.110 4.320 0.000 0.000 0.280 111 A C -0.049 177.613 177.584 0.130 0.000 1.464 111 A CA 0.896 52.984 52.037 0.085 0.000 0.804 111 A CB -1.692 17.352 19.000 0.074 0.000 1.020 111 A HN 0.442 nan 8.150 nan 0.000 0.563 112 D N -1.111 119.406 120.400 0.194 0.000 2.383 112 D HA 0.501 5.141 4.640 0.000 0.000 0.248 112 D C 0.209 176.595 176.300 0.144 0.000 1.170 112 D CA 0.079 54.196 54.000 0.196 0.000 0.977 112 D CB 1.278 42.271 40.800 0.321 0.000 1.120 112 D HN 0.299 nan 8.370 nan 0.000 0.481 113 V N 2.168 122.153 119.914 0.120 0.000 2.380 113 V HA 0.189 4.309 4.120 0.000 0.000 0.268 113 V C 0.066 176.247 176.094 0.146 0.000 1.008 113 V CA -0.653 61.708 62.300 0.102 0.000 0.823 113 V CB 0.510 32.356 31.823 0.038 0.000 1.053 113 V HN 0.336 nan 8.190 nan 0.000 0.446 114 I N 2.231 122.890 120.570 0.148 0.000 2.353 114 I HA 0.614 4.784 4.170 0.000 0.000 0.293 114 I C -2.374 173.814 176.117 0.119 0.000 0.992 114 I CA -2.442 58.935 61.300 0.128 0.000 1.268 114 I CB 1.916 39.974 38.000 0.098 0.000 1.387 114 I HN 0.244 nan 8.210 nan 0.000 0.478 115 P HA 0.192 nan 4.420 nan 0.000 0.271 115 P C -0.616 176.615 177.300 -0.114 0.000 1.220 115 P CA -0.076 63.003 63.100 -0.035 0.000 0.768 115 P CB 1.666 33.387 31.700 0.036 0.000 0.848 116 V N 4.420 124.197 119.914 -0.229 0.000 2.638 116 V HA 0.360 4.480 4.120 0.000 0.000 0.306 116 V C 0.251 176.255 176.094 -0.151 0.000 1.052 116 V CA -0.837 61.376 62.300 -0.146 0.000 0.885 116 V CB 2.257 33.996 31.823 -0.140 0.000 0.999 116 V HN 0.460 nan 8.190 nan 0.000 0.424 117 R N 3.837 124.294 120.500 -0.073 0.000 2.202 117 R HA 0.474 4.814 4.340 0.000 0.000 0.334 117 R C -0.092 176.210 176.300 0.003 0.000 1.036 117 R CA -0.447 55.623 56.100 -0.050 0.000 0.878 117 R CB 0.502 30.783 30.300 -0.031 0.000 1.067 117 R HN 0.714 nan 8.270 nan 0.000 0.457 118 R N 2.995 123.498 120.500 0.006 0.000 2.522 118 R HA 0.070 4.410 4.340 0.000 0.000 0.284 118 R C 0.126 176.465 176.300 0.065 0.000 1.032 118 R CA 0.422 56.572 56.100 0.083 0.000 1.049 118 R CB 0.564 30.912 30.300 0.081 0.000 0.956 118 R HN 0.656 nan 8.270 nan 0.000 0.422 119 R N 2.117 122.666 120.500 0.082 0.000 2.412 119 R HA 0.339 4.679 4.340 0.000 0.000 0.212 119 R C 0.040 176.349 176.300 0.015 0.000 0.878 119 R CA 0.713 56.836 56.100 0.039 0.000 1.022 119 R CB 1.276 31.597 30.300 0.035 0.000 1.265 119 R HN 0.843 nan 8.270 nan 0.000 0.620 120 G N -0.805 108.001 108.800 0.009 0.000 2.489 120 G HA2 0.086 4.046 3.960 0.000 0.000 0.305 120 G HA3 0.086 4.046 3.960 0.000 0.000 0.305 120 G C -0.396 174.471 174.900 -0.057 0.000 1.311 120 G CA -0.397 44.686 45.100 -0.028 0.000 0.813 120 G HN -0.170 nan 8.290 nan 0.000 0.480 121 D N -0.151 120.200 120.400 -0.082 0.000 2.191 121 D HA -0.161 4.479 4.640 0.000 0.000 0.190 121 D C 1.957 178.086 176.300 -0.285 0.000 1.007 121 D CA 2.503 56.442 54.000 -0.102 0.000 0.865 121 D CB 0.062 40.802 40.800 -0.100 0.000 0.929 121 D HN 0.620 nan 8.370 nan 0.000 0.447 122 S N -1.534 113.833 115.700 -0.554 0.000 2.949 122 S HA 0.334 4.804 4.470 0.000 0.000 0.246 122 S C -0.151 173.762 174.600 -1.145 0.000 0.899 122 S CA -0.850 56.554 58.200 -1.326 0.000 1.091 122 S CB 1.016 63.805 63.200 -0.685 0.000 1.199 122 S HN 0.072 nan 8.310 nan 0.000 0.507 123 R N 0.605 120.732 120.500 -0.621 0.000 2.686 123 R HA 0.836 5.177 4.340 0.000 0.000 0.283 123 R C -0.381 175.988 176.300 0.115 0.000 0.978 123 R CA 0.070 56.063 56.100 -0.178 0.000 0.897 123 R CB 1.467 31.708 30.300 -0.098 0.000 1.192 123 R HN 0.331 nan 8.270 nan 0.000 0.457 124 G N 0.661 109.593 108.800 0.220 0.000 2.612 124 G HA2 0.458 4.418 3.960 0.000 0.000 0.298 124 G HA3 0.458 4.418 3.960 0.000 0.000 0.298 124 G C -1.471 173.494 174.900 0.110 0.000 1.336 124 G CA -0.547 44.676 45.100 0.205 0.000 0.953 124 G HN 0.706 nan 8.290 nan 0.000 0.482 125 S N 0.821 116.558 115.700 0.062 0.000 2.451 125 S HA 0.612 5.082 4.470 0.000 0.000 0.301 125 S C -0.154 174.456 174.600 0.017 0.000 1.116 125 S CA -0.660 57.563 58.200 0.039 0.000 1.093 125 S CB 1.279 64.495 63.200 0.026 0.000 1.017 125 S HN 0.459 nan 8.310 nan 0.000 0.482 126 L N 3.658 124.892 121.223 0.017 0.000 2.490 126 L HA 0.183 4.523 4.340 0.000 0.000 0.274 126 L C 1.317 178.184 176.870 -0.005 0.000 1.201 126 L CA 0.433 55.273 54.840 -0.000 0.000 0.869 126 L CB 0.076 42.142 42.059 0.011 0.000 1.123 126 L HN 0.861 nan 8.230 nan 0.000 0.484 127 L N 1.345 122.559 121.223 -0.014 0.000 2.179 127 L HA 0.031 4.371 4.340 0.000 0.000 0.208 127 L C 0.595 177.464 176.870 -0.003 0.000 1.096 127 L CA 0.569 55.403 54.840 -0.010 0.000 0.779 127 L CB -0.121 41.928 42.059 -0.017 0.000 0.922 127 L HN 0.793 nan 8.230 nan 0.000 0.443 128 S N -1.564 114.135 115.700 -0.003 0.000 2.614 128 S HA 0.528 4.998 4.470 0.000 0.000 0.288 128 S C -2.646 171.949 174.600 -0.008 0.000 1.137 128 S CA -1.572 56.624 58.200 -0.006 0.000 0.992 128 S CB 1.499 64.692 63.200 -0.012 0.000 1.026 128 S HN -0.231 nan 8.310 nan 0.000 0.486 129 P HA 0.181 nan 4.420 nan 0.000 0.264 129 P C -0.526 176.766 177.300 -0.012 0.000 1.173 129 P CA 0.213 63.315 63.100 0.004 0.000 0.761 129 P CB 0.307 32.011 31.700 0.006 0.000 0.794 130 R N 3.613 124.120 120.500 0.012 0.000 2.740 130 R HA 0.520 4.860 4.340 0.000 0.000 0.282 130 R C -2.457 173.881 176.300 0.063 0.000 0.969 130 R CA -2.401 53.702 56.100 0.004 0.000 0.918 130 R CB 0.420 30.761 30.300 0.067 0.000 1.175 130 R HN 0.244 nan 8.270 nan 0.000 0.464 131 P HA -0.120 nan 4.420 nan 0.000 0.264 131 P C 0.590 177.997 177.300 0.178 0.000 1.179 131 P CA 0.160 63.322 63.100 0.104 0.000 0.763 131 P CB 0.607 32.364 31.700 0.095 0.000 0.806 132 V N 2.972 122.974 119.914 0.148 0.000 2.427 132 V HA -0.224 3.896 4.120 0.000 0.000 0.248 132 V C 2.215 178.416 176.094 0.177 0.000 1.051 132 V CA 2.582 64.981 62.300 0.165 0.000 1.048 132 V CB -1.203 30.697 31.823 0.127 0.000 0.666 132 V HN 0.754 nan 8.190 nan 0.000 0.456 133 S N -0.145 115.651 115.700 0.159 0.000 2.389 133 S HA -0.390 4.080 4.470 0.000 0.000 0.231 133 S C 2.018 176.743 174.600 0.208 0.000 1.052 133 S CA 2.343 60.638 58.200 0.158 0.000 1.053 133 S CB -1.177 62.106 63.200 0.138 0.000 0.886 133 S HN 0.842 nan 8.310 nan 0.000 0.456 134 Y N 1.268 121.650 120.300 0.137 0.000 2.352 134 Y HA 0.166 4.716 4.550 0.000 0.000 0.292 134 Y C 1.776 177.833 175.900 0.262 0.000 1.136 134 Y CA 0.877 59.094 58.100 0.194 0.000 1.227 134 Y CB -0.218 38.292 38.460 0.083 0.000 0.991 134 Y HN 0.261 nan 8.280 nan 0.000 0.545 135 L N 0.352 121.613 121.223 0.063 0.000 2.477 135 L HA 0.070 4.410 4.340 0.000 0.000 0.220 135 L C 0.764 177.717 176.870 0.139 0.000 1.106 135 L CA 0.559 55.426 54.840 0.045 0.000 0.851 135 L CB -0.740 41.449 42.059 0.218 0.000 0.994 135 L HN -0.143 nan 8.230 nan 0.000 0.462 136 K N 0.586 121.058 120.400 0.121 0.000 2.484 136 K HA 0.247 4.567 4.320 0.000 0.000 0.280 136 K C 1.162 177.799 176.600 0.062 0.000 1.013 136 K CA 0.912 57.265 56.287 0.110 0.000 1.029 136 K CB -0.041 32.520 32.500 0.102 0.000 0.902 136 K HN 0.323 nan 8.250 nan 0.000 0.481 137 G N 2.163 111.018 108.800 0.090 0.000 2.175 137 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 137 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 137 G C 0.778 175.717 174.900 0.066 0.000 0.982 137 G CA 0.499 45.638 45.100 0.065 0.000 0.641 137 G HN 0.522 nan 8.290 nan 0.000 0.527 138 S N 0.011 115.794 115.700 0.139 0.000 2.523 138 S HA 0.369 4.839 4.470 0.000 0.000 0.217 138 S C 1.247 176.055 174.600 0.348 0.000 0.996 138 S CA 0.557 58.877 58.200 0.199 0.000 0.921 138 S CB 0.342 63.649 63.200 0.178 0.000 0.829 138 S HN 0.562 nan 8.310 nan 0.000 0.495 139 S N 1.276 117.107 115.700 0.219 0.000 2.593 139 S HA 0.338 4.809 4.470 0.000 0.000 0.300 139 S C 1.382 176.066 174.600 0.141 0.000 1.267 139 S CA 0.911 59.133 58.200 0.036 0.000 1.065 139 S CB 0.388 63.542 63.200 -0.075 0.000 0.807 139 S HN 0.745 nan 8.310 nan 0.000 0.499 140 G N 2.401 111.276 108.800 0.126 0.000 2.213 140 G HA2 -0.157 3.803 3.960 0.000 0.000 0.226 140 G HA3 -0.157 3.803 3.960 0.000 0.000 0.226 140 G C 0.373 175.385 174.900 0.186 0.000 0.992 140 G CA -0.211 44.991 45.100 0.171 0.000 0.632 140 G HN 1.115 nan 8.290 nan 0.000 0.511 141 G N 0.971 109.903 108.800 0.219 0.000 2.569 141 G HA2 0.590 4.550 3.960 0.000 0.000 0.249 141 G HA3 0.590 4.550 3.960 0.000 0.000 0.249 141 G C -1.929 173.051 174.900 0.132 0.000 1.216 141 G CA -0.311 44.885 45.100 0.160 0.000 0.845 141 G HN 0.314 nan 8.290 nan 0.000 0.568 142 P HA 0.282 nan 4.420 nan 0.000 0.284 142 P C -0.947 176.345 177.300 -0.014 0.000 1.253 142 P CA -0.481 62.638 63.100 0.033 0.000 0.800 142 P CB 1.668 33.385 31.700 0.029 0.000 0.961 143 L N 3.821 124.993 121.223 -0.085 0.000 2.276 143 L HA 0.326 4.666 4.340 0.000 0.000 0.286 143 L C 0.063 176.857 176.870 -0.125 0.000 1.024 143 L CA -0.494 54.239 54.840 -0.179 0.000 0.826 143 L CB 0.889 42.681 42.059 -0.444 0.000 1.211 143 L HN 0.225 nan 8.230 nan 0.000 0.422 144 L N 3.095 124.299 121.223 -0.031 0.000 2.334 144 L HA 0.580 4.920 4.340 0.000 0.000 0.275 144 L C 0.225 177.137 176.870 0.070 0.000 1.036 144 L CA -0.480 54.389 54.840 0.048 0.000 0.807 144 L CB 1.478 43.603 42.059 0.110 0.000 1.231 144 L HN 0.745 nan 8.230 nan 0.000 0.438 145 C N 0.746 120.092 119.300 0.075 0.000 2.345 145 C HA 0.551 5.011 4.460 0.000 0.000 0.369 145 C C -1.207 173.879 174.990 0.161 0.000 1.273 145 C CA -1.418 57.648 59.018 0.080 0.000 2.310 145 C CB 0.704 28.455 27.740 0.018 0.000 2.219 145 C HN 0.728 nan 8.230 nan 0.000 0.587 146 P HA -0.101 nan 4.420 nan 0.000 0.219 146 P C 1.528 178.857 177.300 0.048 0.000 1.146 146 P CA 2.314 65.513 63.100 0.165 0.000 0.808 146 P CB -0.067 31.714 31.700 0.135 0.000 0.779 147 S N -2.720 112.982 115.700 0.002 0.000 2.593 147 S HA 0.303 4.773 4.470 0.000 0.000 0.217 147 S C 1.615 176.236 174.600 0.036 0.000 0.966 147 S CA 0.435 58.609 58.200 -0.043 0.000 0.914 147 S CB -0.806 62.276 63.200 -0.197 0.000 0.776 147 S HN 0.266 nan 8.310 nan 0.000 0.523 148 G N 0.728 109.581 108.800 0.089 0.000 2.195 148 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 148 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 148 G C 0.004 175.043 174.900 0.232 0.000 0.984 148 G CA 0.038 45.220 45.100 0.136 0.000 0.633 148 G HN 0.702 nan 8.290 nan 0.000 0.525 149 H N -0.390 118.690 119.070 0.016 0.000 2.607 149 H HA 0.426 4.982 4.556 0.000 0.000 0.367 149 H C 0.108 175.436 175.328 0.000 0.000 1.181 149 H CA -0.305 55.749 56.048 0.009 0.000 1.402 149 H CB 1.628 31.395 29.762 0.007 0.000 1.474 149 H HN 0.061 nan 8.280 nan 0.000 0.596 150 V N 3.022 122.995 119.914 0.098 0.000 2.432 150 V HA -0.052 4.069 4.120 0.000 0.000 0.275 150 V C 1.190 177.287 176.094 0.005 0.000 1.043 150 V CA 0.074 62.389 62.300 0.025 0.000 0.925 150 V CB 1.281 33.102 31.823 -0.005 0.000 0.985 150 V HN 0.707 nan 8.190 nan 0.000 0.466 151 V N 2.380 122.267 119.914 -0.044 0.000 3.644 151 V HA 0.772 4.892 4.120 0.000 0.000 0.267 151 V C 0.623 176.686 176.094 -0.050 0.000 1.277 151 V CA 1.042 63.313 62.300 -0.048 0.000 1.096 151 V CB 0.042 31.821 31.823 -0.073 0.000 0.828 151 V HN 1.051 nan 8.190 nan 0.000 0.446 152 G N 0.693 109.434 108.800 -0.099 0.000 2.315 152 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 152 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 152 G C -1.622 173.268 174.900 -0.016 0.000 1.300 152 G CA -0.367 44.723 45.100 -0.016 0.000 0.843 152 G HN 0.973 nan 8.290 nan 0.000 0.527 153 I N -2.606 118.013 120.570 0.082 0.000 2.465 153 I HA 0.753 4.923 4.170 0.000 0.000 0.291 153 I C -0.312 175.953 176.117 0.248 0.000 1.014 153 I CA -1.207 60.168 61.300 0.125 0.000 1.093 153 I CB 2.000 40.060 38.000 0.100 0.000 1.267 153 I HN 0.427 nan 8.210 nan 0.000 0.431 154 F N 5.901 125.900 119.950 0.083 0.000 2.604 154 F HA 0.117 4.644 4.527 0.000 0.000 0.393 154 F C 0.943 176.825 175.800 0.138 0.000 1.043 154 F CA 0.459 58.533 58.000 0.124 0.000 1.227 154 F CB 0.432 39.482 39.000 0.084 0.000 1.016 154 F HN 0.654 nan 8.300 nan 0.000 0.556 155 R N 3.086 123.517 120.500 -0.115 0.000 2.098 155 R HA 0.558 4.898 4.340 0.000 0.000 0.203 155 R C -0.532 175.498 176.300 -0.449 0.000 1.166 155 R CA 0.536 56.518 56.100 -0.196 0.000 1.090 155 R CB 0.235 30.533 30.300 -0.004 0.000 0.992 155 R HN 0.625 nan 8.270 nan 0.000 0.477 156 A N 0.263 122.851 122.820 -0.387 0.000 2.520 156 A HA 0.731 5.051 4.320 0.000 0.000 0.298 156 A C -1.592 176.056 177.584 0.107 0.000 1.051 156 A CA -0.608 51.298 52.037 -0.219 0.000 0.690 156 A CB 1.756 20.696 19.000 -0.101 0.000 1.281 156 A HN 0.277 nan 8.150 nan 0.000 0.402 157 A N 0.754 123.685 122.820 0.186 0.000 2.305 157 A HA 0.685 5.005 4.320 0.000 0.000 0.322 157 A C -0.106 177.571 177.584 0.155 0.000 1.187 157 A CA -0.236 51.993 52.037 0.320 0.000 0.825 157 A CB 0.974 20.198 19.000 0.375 0.000 1.164 157 A HN 2.169 nan 8.150 nan 0.000 0.498 158 V N 3.368 123.363 119.914 0.135 0.000 2.370 158 V HA 0.666 4.787 4.120 0.000 0.000 0.279 158 V C -0.248 175.893 176.094 0.077 0.000 1.029 158 V CA -0.173 62.176 62.300 0.081 0.000 0.870 158 V CB 0.021 31.881 31.823 0.062 0.000 0.984 158 V HN 1.576 nan 8.190 nan 0.000 0.451 159 C N 3.440 122.777 119.300 0.062 0.000 3.086 159 C HA 0.943 5.403 4.460 0.000 0.000 0.311 159 C C -0.328 174.687 174.990 0.042 0.000 1.260 159 C CA -0.160 58.893 59.018 0.058 0.000 1.426 159 C CB 1.103 28.886 27.740 0.073 0.000 1.826 159 C HN 0.954 nan 8.230 nan 0.000 0.474 160 T N 1.110 115.686 114.554 0.037 0.000 2.916 160 T HA 0.708 5.058 4.350 0.000 0.000 0.298 160 T C -0.118 174.599 174.700 0.029 0.000 1.031 160 T CA -0.607 61.511 62.100 0.029 0.000 0.993 160 T CB 1.464 70.345 68.868 0.022 0.000 1.045 160 T HN 0.989 nan 8.240 nan 0.000 0.454 161 R N 0.886 121.402 120.500 0.026 0.000 3.875 161 R HA -0.153 4.187 4.340 0.000 0.000 0.321 161 R C 1.162 177.480 176.300 0.030 0.000 1.196 161 R CA 1.262 57.376 56.100 0.024 0.000 0.868 161 R CB -1.940 28.372 30.300 0.020 0.000 1.333 161 R HN 1.516 nan 8.270 nan 0.000 0.522 162 G N -2.230 106.593 108.800 0.038 0.000 2.159 162 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 162 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 162 G C -0.043 174.890 174.900 0.056 0.000 0.986 162 G CA -0.188 44.941 45.100 0.047 0.000 0.651 162 G HN 0.347 nan 8.290 nan 0.000 0.523 163 V N 0.784 120.728 119.914 0.051 0.000 2.448 163 V HA 0.812 4.932 4.120 0.000 0.000 0.295 163 V C 0.615 176.748 176.094 0.064 0.000 1.025 163 V CA -0.493 61.839 62.300 0.054 0.000 0.859 163 V CB 1.625 33.470 31.823 0.037 0.000 0.988 163 V HN 1.158 nan 8.190 nan 0.000 0.431 164 A N 4.147 127.017 122.820 0.082 0.000 2.347 164 A HA 0.494 4.814 4.320 0.000 0.000 0.287 164 A C 0.838 178.464 177.584 0.070 0.000 1.199 164 A CA -0.226 51.868 52.037 0.094 0.000 0.851 164 A CB 0.257 19.334 19.000 0.128 0.000 1.118 164 A HN 0.947 nan 8.150 nan 0.000 0.525 165 K N 1.550 121.989 120.400 0.064 0.000 2.287 165 K HA 0.352 4.672 4.320 0.000 0.000 0.199 165 K C 0.585 177.217 176.600 0.054 0.000 1.061 165 K CA 1.076 57.392 56.287 0.048 0.000 0.976 165 K CB 0.512 33.035 32.500 0.039 0.000 0.898 165 K HN 0.746 nan 8.250 nan 0.000 0.492 166 A N 1.235 124.099 122.820 0.074 0.000 2.454 166 A HA 0.583 4.903 4.320 0.000 0.000 0.302 166 A C -0.725 176.945 177.584 0.143 0.000 1.079 166 A CA -0.745 51.345 52.037 0.088 0.000 0.731 166 A CB 1.464 20.507 19.000 0.071 0.000 1.299 166 A HN -0.021 nan 8.150 nan 0.000 0.413 167 V N -0.971 119.053 119.914 0.183 0.000 2.919 167 V HA 0.719 4.839 4.120 0.000 0.000 0.316 167 V C -0.633 175.643 176.094 0.305 0.000 1.077 167 V CA -0.784 61.714 62.300 0.330 0.000 0.977 167 V CB 1.887 33.907 31.823 0.328 0.000 1.039 167 V HN 0.849 nan 8.190 nan 0.000 0.441 168 D N 1.739 122.325 120.400 0.311 0.000 2.185 168 D HA 0.627 5.267 4.640 0.000 0.000 0.247 168 D C -1.191 175.273 176.300 0.274 0.000 1.027 168 D CA -0.188 53.901 54.000 0.148 0.000 0.861 168 D CB 2.126 42.958 40.800 0.053 0.000 1.202 168 D HN 0.664 nan 8.370 nan 0.000 0.453 169 F N 0.414 120.422 119.950 0.096 0.000 2.626 169 F HA 0.579 5.106 4.527 0.000 0.000 0.311 169 F C -1.288 174.529 175.800 0.029 0.000 1.088 169 F CA -1.185 56.872 58.000 0.094 0.000 0.949 169 F CB 0.804 39.878 39.000 0.123 0.000 1.322 169 F HN 0.065 nan 8.300 nan 0.000 0.461 170 I N 3.641 124.356 120.570 0.242 0.000 2.304 170 I HA 0.347 4.517 4.170 0.000 0.000 0.291 170 I C -2.223 173.994 176.117 0.166 0.000 1.018 170 I CA -2.170 59.182 61.300 0.087 0.000 1.260 170 I CB 1.263 39.276 38.000 0.021 0.000 1.390 170 I HN 0.356 nan 8.210 nan 0.000 0.475 171 P HA -0.072 nan 4.420 nan 0.000 0.266 171 P C 0.908 178.193 177.300 -0.024 0.000 1.195 171 P CA 0.097 63.268 63.100 0.118 0.000 0.768 171 P CB 0.944 32.668 31.700 0.039 0.000 0.838 172 V N 2.684 122.577 119.914 -0.035 0.000 2.392 172 V HA -0.297 3.823 4.120 0.000 0.000 0.249 172 V C 1.886 177.889 176.094 -0.152 0.000 1.059 172 V CA 2.162 64.375 62.300 -0.145 0.000 1.051 172 V CB -1.040 30.732 31.823 -0.085 0.000 0.658 172 V HN 0.480 nan 8.190 nan 0.000 0.455 173 E N 0.649 120.805 120.200 -0.073 0.000 2.095 173 E HA -0.260 4.090 4.350 0.000 0.000 0.212 173 E C 2.368 178.918 176.600 -0.084 0.000 1.044 173 E CA 2.325 58.691 56.400 -0.057 0.000 0.857 173 E CB -0.748 28.938 29.700 -0.024 0.000 0.764 173 E HN 0.650 nan 8.360 nan 0.000 0.462 174 S N -0.005 115.632 115.700 -0.105 0.000 2.400 174 S HA -0.177 4.293 4.470 0.000 0.000 0.232 174 S C 1.895 176.362 174.600 -0.221 0.000 1.025 174 S CA 1.431 59.565 58.200 -0.109 0.000 0.993 174 S CB -0.254 62.884 63.200 -0.104 0.000 0.808 174 S HN 0.245 nan 8.310 nan 0.000 0.478 175 M N 1.014 120.346 119.600 -0.447 0.000 2.080 175 M HA 0.020 4.500 4.480 0.000 0.000 0.260 175 M C 1.151 177.255 176.300 -0.327 0.000 1.068 175 M CA 1.800 56.606 55.300 -0.824 0.000 1.109 175 M CB -0.595 31.285 32.600 -1.201 0.000 1.342 175 M HN 0.480 nan 8.290 nan 0.000 0.405 176 E N 0.000 120.105 120.200 -0.158 0.000 2.725 176 E HA 0.000 4.350 4.350 0.000 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