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 3kee_1_A DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTMR 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 0.000 176.079 176.117 -0.063 0.000 1.063 3 I CA 0.000 61.231 61.300 -0.116 0.000 1.566 3 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 4 T N 0.738 115.279 114.554 -0.021 0.000 2.902 4 T HA 0.973 5.324 4.350 0.002 0.000 0.283 4 T C -0.503 174.214 174.700 0.028 0.000 1.009 4 T CA -0.181 61.930 62.100 0.019 0.000 1.051 4 T CB 1.706 70.602 68.868 0.046 0.000 0.999 4 T HN 1.278 nan 8.240 nan 0.000 0.474 5 A N 2.600 125.452 122.820 0.053 0.000 2.486 5 A HA 0.760 5.081 4.320 0.002 0.000 0.300 5 A C -1.367 176.280 177.584 0.106 0.000 1.048 5 A CA -1.085 50.962 52.037 0.017 0.000 0.696 5 A CB 1.139 20.136 19.000 -0.006 0.000 1.278 5 A HN 1.284 nan 8.150 nan 0.000 0.405 6 Y N 0.159 120.463 120.300 0.005 0.000 2.524 6 Y HA 0.788 5.339 4.550 0.001 0.000 0.347 6 Y C -0.116 175.786 175.900 0.003 0.000 1.005 6 Y CA -0.796 57.308 58.100 0.007 0.000 1.025 6 Y CB 1.272 39.735 38.460 0.005 0.000 1.275 6 Y HN 0.845 nan 8.280 nan 0.000 0.460 7 S N 2.524 118.328 115.700 0.173 0.000 2.565 7 S HA 0.651 5.122 4.470 0.002 0.000 0.290 7 S C -0.987 173.710 174.600 0.161 0.000 1.150 7 S CA -0.823 57.428 58.200 0.084 0.000 1.058 7 S CB 1.560 64.791 63.200 0.052 0.000 1.032 7 S HN 0.777 nan 8.310 nan 0.000 0.510 8 Q N 1.327 121.180 119.800 0.089 0.000 2.310 8 Q HA 0.338 4.679 4.340 0.002 0.000 0.270 8 Q C -1.035 174.985 176.000 0.033 0.000 1.025 8 Q CA -0.418 55.440 55.803 0.092 0.000 0.772 8 Q CB 2.427 31.230 28.738 0.110 0.000 1.253 8 Q HN 0.776 nan 8.270 nan 0.000 0.450 9 Q N 0.729 120.545 119.800 0.027 0.000 2.327 9 Q HA 0.184 4.525 4.340 0.002 0.000 0.254 9 Q C 0.366 176.365 176.000 -0.001 0.000 0.952 9 Q CA 0.525 56.332 55.803 0.005 0.000 0.884 9 Q CB 0.833 29.575 28.738 0.007 0.000 1.224 9 Q HN 0.869 nan 8.270 nan 0.000 0.422 10 T N -0.217 114.327 114.554 -0.017 0.000 2.992 10 T HA 0.233 4.584 4.350 0.002 0.000 0.255 10 T C 0.043 174.727 174.700 -0.027 0.000 0.938 10 T CA -0.455 61.633 62.100 -0.021 0.000 0.895 10 T CB 0.344 69.195 68.868 -0.028 0.000 1.221 10 T HN 0.688 nan 8.240 nan 0.000 0.512 11 R N 0.140 120.621 120.500 -0.032 0.000 2.836 11 R HA 0.820 5.161 4.340 0.002 0.000 0.269 11 R C 0.205 176.490 176.300 -0.024 0.000 1.010 11 R CA -1.087 54.995 56.100 -0.030 0.000 0.930 11 R CB 0.993 31.270 30.300 -0.038 0.000 1.218 11 R HN 0.094 nan 8.270 nan 0.000 0.473 12 G N 0.239 109.028 108.800 -0.019 0.000 2.531 12 G HA2 0.291 4.252 3.960 0.002 0.000 0.281 12 G HA3 0.291 4.252 3.960 0.002 0.000 0.281 12 G C 0.297 175.188 174.900 -0.015 0.000 1.382 12 G CA -0.820 44.272 45.100 -0.014 0.000 1.045 12 G HN 0.337 nan 8.290 nan 0.000 0.533 13 L N -1.007 120.211 121.223 -0.009 0.000 1.976 13 L HA 0.001 4.342 4.340 0.002 0.000 0.209 13 L C 2.756 179.620 176.870 -0.010 0.000 1.071 13 L CA 1.320 56.156 54.840 -0.007 0.000 0.746 13 L CB -0.723 41.336 42.059 -0.001 0.000 0.890 13 L HN 0.427 nan 8.230 nan 0.000 0.432 14 L N -0.684 120.533 121.223 -0.009 0.000 2.093 14 L HA -0.018 4.323 4.340 0.002 0.000 0.208 14 L C 2.358 179.218 176.870 -0.016 0.000 1.085 14 L CA 1.861 56.695 54.840 -0.011 0.000 0.755 14 L CB -1.297 40.757 42.059 -0.008 0.000 0.904 14 L HN 0.308 nan 8.230 nan 0.000 0.435 15 G N -1.452 107.337 108.800 -0.019 0.000 2.475 15 G HA2 -0.367 3.594 3.960 0.002 0.000 0.220 15 G HA3 -0.367 3.594 3.960 0.002 0.000 0.220 15 G C 1.846 176.727 174.900 -0.031 0.000 1.125 15 G CA 1.071 46.156 45.100 -0.025 0.000 0.755 15 G HN 0.559 nan 8.290 nan 0.000 0.565 16 C N -0.014 119.268 119.300 -0.031 0.000 2.466 16 C HA 0.186 4.647 4.460 0.002 0.000 0.278 16 C C 2.863 177.834 174.990 -0.032 0.000 1.288 16 C CA 0.645 59.640 59.018 -0.038 0.000 1.722 16 C CB -0.995 26.723 27.740 -0.037 0.000 2.017 16 C HN 0.448 nan 8.230 nan 0.000 0.488 17 I N 0.862 121.420 120.570 -0.022 0.000 2.226 17 I HA -0.172 3.999 4.170 0.002 0.000 0.245 17 I C 2.367 178.472 176.117 -0.019 0.000 1.100 17 I CA 1.735 63.025 61.300 -0.016 0.000 1.374 17 I CB -0.349 37.646 38.000 -0.009 0.000 1.057 17 I HN 0.337 nan 8.210 nan 0.000 0.413 18 I N 0.224 120.781 120.570 -0.021 0.000 2.113 18 I HA -0.289 3.882 4.170 0.002 0.000 0.238 18 I C 2.507 178.607 176.117 -0.028 0.000 1.070 18 I CA 1.751 63.038 61.300 -0.022 0.000 1.332 18 I CB -0.707 37.280 38.000 -0.021 0.000 1.044 18 I HN 0.201 nan 8.210 nan 0.000 0.402 19 T N -0.327 114.204 114.554 -0.037 0.000 2.803 19 T HA -0.215 4.136 4.350 0.002 0.000 0.269 19 T C 2.046 176.715 174.700 -0.052 0.000 1.052 19 T CA 1.715 63.786 62.100 -0.049 0.000 1.136 19 T CB -0.330 68.501 68.868 -0.061 0.000 0.864 19 T HN 0.380 nan 8.240 nan 0.000 0.467 20 S N 0.560 116.233 115.700 -0.044 0.000 2.368 20 S HA -0.061 4.410 4.470 0.002 0.000 0.224 20 S C 1.895 176.479 174.600 -0.027 0.000 1.029 20 S CA 0.647 58.825 58.200 -0.038 0.000 0.988 20 S CB -0.287 62.898 63.200 -0.025 0.000 0.838 20 S HN 0.186 nan 8.310 nan 0.000 0.462 21 L N 1.834 123.043 121.223 -0.023 0.000 2.044 21 L HA 0.038 4.379 4.340 0.002 0.000 0.205 21 L C 3.076 179.933 176.870 -0.021 0.000 1.075 21 L CA 2.314 57.144 54.840 -0.017 0.000 0.747 21 L CB -2.183 39.868 42.059 -0.013 0.000 0.903 21 L HN 0.640 nan 8.230 nan 0.000 0.435 22 T N -3.109 111.430 114.554 -0.026 0.000 2.777 22 T HA 0.021 4.372 4.350 0.002 0.000 0.266 22 T C 1.637 176.316 174.700 -0.034 0.000 1.040 22 T CA 1.292 63.376 62.100 -0.028 0.000 1.141 22 T CB -0.397 68.453 68.868 -0.030 0.000 0.868 22 T HN 0.445 nan 8.240 nan 0.000 0.444 23 G N 1.622 110.395 108.800 -0.045 0.000 2.176 23 G HA2 -0.236 3.725 3.960 0.002 0.000 0.253 23 G HA3 -0.236 3.725 3.960 0.002 0.000 0.253 23 G C 0.122 174.981 174.900 -0.069 0.000 0.979 23 G CA 0.047 45.112 45.100 -0.058 0.000 0.641 23 G HN 0.774 nan 8.290 nan 0.000 0.530 24 R N 0.469 120.933 120.500 -0.060 0.000 2.360 24 R HA 0.540 4.881 4.340 0.002 0.000 0.318 24 R C -1.649 174.612 176.300 -0.064 0.000 0.950 24 R CA -0.763 55.301 56.100 -0.059 0.000 0.837 24 R CB 1.457 31.730 30.300 -0.045 0.000 1.165 24 R HN 0.137 nan 8.270 nan 0.000 0.458 25 D N 2.195 122.550 120.400 -0.075 0.000 2.505 25 D HA 0.180 4.821 4.640 0.002 0.000 0.250 25 D C 0.091 176.351 176.300 -0.068 0.000 1.164 25 D CA -0.543 53.411 54.000 -0.077 0.000 0.870 25 D CB 1.199 41.938 40.800 -0.102 0.000 1.160 25 D HN 0.212 nan 8.370 nan 0.000 0.549 26 K N 2.192 122.559 120.400 -0.054 0.000 2.358 26 K HA 0.172 4.493 4.320 0.002 0.000 0.197 26 K C 0.340 176.914 176.600 -0.043 0.000 1.025 26 K CA -0.276 55.983 56.287 -0.046 0.000 1.104 26 K CB -0.096 32.382 32.500 -0.037 0.000 0.855 26 K HN 0.466 nan 8.250 nan 0.000 0.531 27 N N 2.307 120.978 118.700 -0.048 0.000 2.344 27 N HA -0.086 4.655 4.740 0.002 0.000 0.236 27 N C 0.109 175.592 175.510 -0.044 0.000 1.279 27 N CA 0.307 53.331 53.050 -0.043 0.000 0.882 27 N CB 0.476 38.934 38.487 -0.047 0.000 1.110 27 N HN 0.089 nan 8.380 nan 0.000 0.436 28 Q N 1.641 121.419 119.800 -0.035 0.000 2.261 28 Q HA 0.248 4.589 4.340 0.002 0.000 0.252 28 Q C -1.344 174.634 176.000 -0.037 0.000 0.915 28 Q CA -0.472 55.312 55.803 -0.032 0.000 0.915 28 Q CB 1.093 29.818 28.738 -0.022 0.000 1.204 28 Q HN 0.281 nan 8.270 nan 0.000 0.421 29 V N 4.962 124.852 119.914 -0.040 0.000 2.370 29 V HA 0.319 4.440 4.120 0.002 0.000 0.283 29 V C -0.418 175.654 176.094 -0.036 0.000 1.023 29 V CA -0.416 61.857 62.300 -0.046 0.000 0.857 29 V CB 1.366 33.154 31.823 -0.057 0.000 0.985 29 V HN 0.829 nan 8.190 nan 0.000 0.443 30 E N 3.279 123.458 120.200 -0.036 0.000 2.359 30 E HA 0.857 5.208 4.350 0.002 0.000 0.266 30 E C 0.032 176.604 176.600 -0.047 0.000 0.920 30 E CA -0.807 55.573 56.400 -0.033 0.000 0.788 30 E CB 2.411 32.098 29.700 -0.022 0.000 1.279 30 E HN 1.020 nan 8.360 nan 0.000 0.438 31 G N 0.842 109.612 108.800 -0.050 0.000 2.690 31 G HA2 -0.198 3.763 3.960 0.002 0.000 0.686 31 G HA3 -0.198 3.763 3.960 0.002 0.000 0.686 31 G C -0.147 174.727 174.900 -0.043 0.000 1.277 31 G CA -0.202 44.857 45.100 -0.067 0.000 0.799 31 G HN 0.542 nan 8.290 nan 0.000 0.613 32 E N -1.211 118.965 120.200 -0.040 0.000 2.170 32 E HA 0.219 4.570 4.350 0.002 0.000 0.191 32 E C 1.265 177.868 176.600 0.005 0.000 0.981 32 E CA 1.194 57.588 56.400 -0.009 0.000 0.830 32 E CB 0.340 30.034 29.700 -0.009 0.000 0.775 32 E HN 0.555 nan 8.360 nan 0.000 0.470 33 V N 2.657 122.559 119.914 -0.020 0.000 2.334 33 V HA 0.212 4.333 4.120 0.002 0.000 0.281 33 V C -0.439 175.635 176.094 -0.034 0.000 1.016 33 V CA -0.851 61.443 62.300 -0.010 0.000 0.832 33 V CB 1.311 33.124 31.823 -0.016 0.000 0.999 33 V HN 0.048 nan 8.190 nan 0.000 0.439 34 Q N 3.143 122.928 119.800 -0.025 0.000 2.235 34 Q HA 0.500 4.841 4.340 0.002 0.000 0.250 34 Q C -0.467 175.481 176.000 -0.085 0.000 0.909 34 Q CA -0.547 55.219 55.803 -0.062 0.000 0.910 34 Q CB 2.344 31.038 28.738 -0.074 0.000 1.223 34 Q HN 0.512 nan 8.270 nan 0.000 0.432 35 V N 3.340 123.188 119.914 -0.109 0.000 2.368 35 V HA 0.302 4.423 4.120 0.002 0.000 0.266 35 V C 0.280 176.251 176.094 -0.206 0.000 1.045 35 V CA -0.558 61.659 62.300 -0.138 0.000 0.899 35 V CB 0.899 32.660 31.823 -0.104 0.000 1.006 35 V HN 0.568 nan 8.190 nan 0.000 0.470 36 V N 2.498 122.210 119.914 -0.337 0.000 2.919 36 V HA 0.927 5.048 4.120 0.002 0.000 0.316 36 V C -0.178 175.580 176.094 -0.559 0.000 1.077 36 V CA -0.365 61.650 62.300 -0.475 0.000 0.977 36 V CB 2.208 33.676 31.823 -0.590 0.000 1.039 36 V HN 0.657 nan 8.190 nan 0.000 0.441 37 S N 1.068 116.540 115.700 -0.380 0.000 2.546 37 S HA 0.770 5.241 4.470 0.002 0.000 0.272 37 S C -0.149 174.413 174.600 -0.062 0.000 1.140 37 S CA -0.114 57.975 58.200 -0.186 0.000 0.920 37 S CB 2.051 65.188 63.200 -0.106 0.000 1.083 37 S HN 1.393 nan 8.310 nan 0.000 0.476 38 T N 0.029 114.633 114.554 0.084 0.000 2.893 38 T HA 0.724 5.075 4.350 0.002 0.000 0.279 38 T C 1.511 176.241 174.700 0.051 0.000 0.991 38 T CA -0.131 62.020 62.100 0.086 0.000 0.950 38 T CB 0.684 69.641 68.868 0.148 0.000 1.223 38 T HN 0.557 nan 8.240 nan 0.000 0.585 39 A N 0.431 123.273 122.820 0.037 0.000 1.978 39 A HA -0.005 4.316 4.320 0.002 0.000 0.220 39 A C 2.302 179.906 177.584 0.033 0.000 1.170 39 A CA 2.251 54.303 52.037 0.025 0.000 0.636 39 A CB -1.514 17.497 19.000 0.018 0.000 0.810 39 A HN 1.087 nan 8.150 nan 0.000 0.448 40 T N -3.488 111.094 114.554 0.047 0.000 2.971 40 T HA 0.302 4.653 4.350 0.002 0.000 0.252 40 T C 0.427 175.167 174.700 0.067 0.000 1.022 40 T CA 0.277 62.405 62.100 0.047 0.000 0.980 40 T CB -0.033 68.856 68.868 0.036 0.000 1.044 40 T HN 0.707 nan 8.240 nan 0.000 0.501 41 Q N -0.125 119.739 119.800 0.107 0.000 2.462 41 Q HA 0.740 5.081 4.340 0.002 0.000 0.285 41 Q C -1.700 174.454 176.000 0.257 0.000 1.035 41 Q CA -0.971 54.927 55.803 0.158 0.000 0.799 41 Q CB 1.919 30.738 28.738 0.135 0.000 1.452 41 Q HN -0.004 nan 8.270 nan 0.000 0.404 42 S N 0.813 116.664 115.700 0.253 0.000 2.542 42 S HA 0.930 5.401 4.470 0.002 0.000 0.293 42 S C -1.427 173.381 174.600 0.346 0.000 1.089 42 S CA -0.397 57.912 58.200 0.183 0.000 0.961 42 S CB 0.734 63.953 63.200 0.032 0.000 1.062 42 S HN 0.556 nan 8.310 nan 0.000 0.483 43 F N 1.034 120.974 119.950 -0.016 0.000 3.215 43 F HA 0.686 5.214 4.527 0.002 0.000 0.326 43 F C -1.964 173.837 175.800 0.000 0.000 1.189 43 F CA -1.342 56.650 58.000 -0.014 0.000 0.905 43 F CB 0.437 39.416 39.000 -0.035 0.000 1.485 43 F HN 0.382 nan 8.300 nan 0.000 0.508 44 L N 1.186 122.479 121.223 0.117 0.000 2.319 44 L HA 0.921 5.262 4.340 0.002 0.000 0.267 44 L C -0.601 176.337 176.870 0.113 0.000 1.011 44 L CA -1.283 53.580 54.840 0.039 0.000 0.818 44 L CB 1.812 43.928 42.059 0.096 0.000 1.316 44 L HN 0.958 nan 8.230 nan 0.000 0.432 45 A N 0.664 123.529 122.820 0.075 0.000 2.371 45 A HA 0.825 5.146 4.320 0.002 0.000 0.311 45 A C -0.712 176.967 177.584 0.159 0.000 1.068 45 A CA -0.425 51.718 52.037 0.176 0.000 0.744 45 A CB 1.641 20.757 19.000 0.194 0.000 1.239 45 A HN 0.619 nan 8.150 nan 0.000 0.435 46 T N 1.142 115.833 114.554 0.228 0.000 2.841 46 T HA 0.445 4.796 4.350 0.002 0.000 0.283 46 T C -0.483 174.398 174.700 0.302 0.000 1.000 46 T CA -0.261 61.963 62.100 0.206 0.000 0.977 46 T CB 0.858 69.829 68.868 0.172 0.000 0.979 46 T HN 0.692 nan 8.240 nan 0.000 0.446 47 C N 3.436 122.866 119.300 0.217 0.000 2.347 47 C HA 0.727 5.188 4.460 0.002 0.000 0.353 47 C C 0.184 175.327 174.990 0.255 0.000 1.273 47 C CA -0.694 58.461 59.018 0.230 0.000 1.861 47 C CB -0.773 27.033 27.740 0.111 0.000 2.420 47 C HN 0.683 nan 8.230 nan 0.000 0.542 48 V N 4.268 124.423 119.914 0.402 0.000 2.668 48 V HA 0.452 4.573 4.120 0.002 0.000 0.304 48 V C 0.127 176.447 176.094 0.376 0.000 1.071 48 V CA -0.602 61.892 62.300 0.323 0.000 0.894 48 V CB 1.425 33.402 31.823 0.256 0.000 1.008 48 V HN 1.060 nan 8.190 nan 0.000 0.425 49 N N 3.310 122.137 118.700 0.211 0.000 2.754 49 N HA -0.213 4.528 4.740 0.002 0.000 0.248 49 N C 1.032 176.640 175.510 0.162 0.000 1.093 49 N CA 0.562 53.723 53.050 0.185 0.000 0.699 49 N CB -0.650 37.972 38.487 0.225 0.000 1.016 49 N HN 1.541 nan 8.380 nan 0.000 0.552 50 G N -1.675 107.195 108.800 0.115 0.000 2.148 50 G HA2 -0.306 3.655 3.960 0.002 0.000 0.254 50 G HA3 -0.306 3.655 3.960 0.002 0.000 0.254 50 G C -0.013 174.896 174.900 0.015 0.000 0.981 50 G CA 0.464 45.599 45.100 0.058 0.000 0.670 50 G HN 0.400 nan 8.290 nan 0.000 0.528 51 V N 0.126 120.042 119.914 0.004 0.000 2.555 51 V HA 0.587 4.708 4.120 0.002 0.000 0.302 51 V C 0.700 176.586 176.094 -0.347 0.000 1.038 51 V CA -0.624 61.510 62.300 -0.277 0.000 0.887 51 V CB 1.784 33.243 31.823 -0.607 0.000 0.991 51 V HN 0.602 nan 8.190 nan 0.000 0.434 52 C N 6.215 125.367 119.300 -0.245 0.000 2.325 52 C HA 0.666 5.127 4.460 0.002 0.000 0.347 52 C C -0.675 174.317 174.990 0.004 0.000 1.263 52 C CA -0.732 58.283 59.018 -0.004 0.000 1.806 52 C CB -1.111 26.709 27.740 0.134 0.000 2.405 52 C HN 0.829 nan 8.230 nan 0.000 0.537 53 W N 4.255 125.681 121.300 0.210 0.000 2.689 53 W HA 0.699 5.359 4.660 0.001 0.000 0.340 53 W C 0.442 177.067 176.519 0.177 0.000 1.060 53 W CA -0.307 57.129 57.345 0.152 0.000 1.218 53 W CB 1.751 31.277 29.460 0.110 0.000 1.410 53 W HN 0.764 nan 8.180 nan 0.000 0.528 54 T N -0.498 114.284 114.554 0.379 0.000 2.648 54 T HA 0.505 4.856 4.350 0.002 0.000 0.304 54 T C -1.363 173.457 174.700 0.198 0.000 1.312 54 T CA -0.653 61.641 62.100 0.324 0.000 1.023 54 T CB 0.322 69.474 68.868 0.474 0.000 1.612 54 T HN 0.561 nan 8.240 nan 0.000 0.487 55 V N 1.669 121.640 119.914 0.095 0.000 2.644 55 V HA 0.511 4.632 4.120 0.002 0.000 0.295 55 V C 1.050 177.062 176.094 -0.137 0.000 1.053 55 V CA -0.429 61.822 62.300 -0.082 0.000 0.987 55 V CB 0.745 32.352 31.823 -0.360 0.000 1.006 55 V HN 0.920 nan 8.190 nan 0.000 0.472 56 Y N 3.532 123.758 120.300 -0.123 0.000 2.242 56 Y HA -0.182 4.369 4.550 0.002 0.000 0.291 56 Y C 2.494 178.313 175.900 -0.135 0.000 1.137 56 Y CA 2.387 60.430 58.100 -0.094 0.000 1.181 56 Y CB -0.184 38.263 38.460 -0.023 0.000 0.989 56 Y HN 0.922 nan 8.280 nan 0.000 0.527 57 H N -2.352 116.678 119.070 -0.067 0.000 2.555 57 H HA 0.158 4.715 4.556 0.002 0.000 0.269 57 H C 1.786 176.906 175.328 -0.347 0.000 0.988 57 H CA 0.907 56.864 56.048 -0.152 0.000 1.178 57 H CB -0.291 29.425 29.762 -0.077 0.000 1.373 57 H HN 0.450 nan 8.280 nan 0.000 0.588 58 G N 0.563 108.841 108.800 -0.871 0.000 2.641 58 G HA2 0.148 4.109 3.960 0.002 0.000 0.211 58 G HA3 0.148 4.109 3.960 0.002 0.000 0.211 58 G C 1.690 176.124 174.900 -0.777 0.000 1.190 58 G CA 0.546 44.838 45.100 -1.346 0.000 0.842 58 G HN 0.491 nan 8.290 nan 0.000 0.585 59 A N -0.234 122.361 122.820 -0.374 0.000 2.147 59 A HA 0.512 4.833 4.320 0.002 0.000 0.211 59 A C 1.970 179.478 177.584 -0.127 0.000 1.160 59 A CA 1.378 53.473 52.037 0.096 0.000 0.781 59 A CB -0.685 18.548 19.000 0.388 0.000 0.842 59 A HN 1.637 nan 8.150 nan 0.000 0.475 60 G N -0.284 108.219 108.800 -0.494 0.000 2.651 60 G HA2 -0.361 3.600 3.960 0.002 0.000 0.315 60 G HA3 -0.361 3.600 3.960 0.002 0.000 0.315 60 G C 1.063 175.650 174.900 -0.522 0.000 1.258 60 G CA 0.751 45.309 45.100 -0.903 0.000 1.002 60 G HN 0.866 nan 8.290 nan 0.000 0.551 61 S N 1.098 116.677 115.700 -0.202 0.000 2.572 61 S HA 0.255 4.726 4.470 0.002 0.000 0.228 61 S C 0.975 175.611 174.600 0.061 0.000 0.963 61 S CA 0.458 58.664 58.200 0.009 0.000 0.939 61 S CB -0.272 62.977 63.200 0.082 0.000 0.804 61 S HN 0.484 nan 8.310 nan 0.000 0.480 62 K N 2.642 123.096 120.400 0.091 0.000 2.380 62 K HA 0.076 4.397 4.320 0.002 0.000 0.267 62 K C 0.811 177.620 176.600 0.349 0.000 0.990 62 K CA 0.161 56.555 56.287 0.178 0.000 0.946 62 K CB 0.341 32.946 32.500 0.176 0.000 0.937 62 K HN 0.375 nan 8.250 nan 0.000 0.491 63 T N -0.606 114.099 114.554 0.253 0.000 2.766 63 T HA 0.235 4.586 4.350 0.002 0.000 0.295 63 T C -0.063 174.658 174.700 0.036 0.000 1.024 63 T CA -0.882 61.376 62.100 0.263 0.000 1.018 63 T CB 0.592 69.514 68.868 0.090 0.000 1.002 63 T HN 0.336 nan 8.240 nan 0.000 0.532 64 L N 1.607 122.601 121.223 -0.383 0.000 2.296 64 L HA 0.690 5.031 4.340 0.002 0.000 0.286 64 L C 0.212 176.832 176.870 -0.416 0.000 1.023 64 L CA -0.721 53.643 54.840 -0.793 0.000 0.812 64 L CB 0.643 41.690 42.059 -1.688 0.000 1.223 64 L HN 1.010 nan 8.230 nan 0.000 0.421 65 A N 3.698 126.332 122.820 -0.310 0.000 2.524 65 A HA 0.593 4.914 4.320 0.002 0.000 0.250 65 A C 0.432 177.893 177.584 -0.206 0.000 1.078 65 A CA 0.656 52.571 52.037 -0.203 0.000 0.761 65 A CB -0.598 18.308 19.000 -0.157 0.000 1.012 65 A HN 1.033 nan 8.150 nan 0.000 0.500 66 G N 1.314 110.023 108.800 -0.152 0.000 2.727 66 G HA2 0.605 4.566 3.960 0.002 0.000 0.289 66 G HA3 0.605 4.566 3.960 0.002 0.000 0.289 66 G C -2.588 172.258 174.900 -0.091 0.000 1.418 66 G CA -0.829 44.191 45.100 -0.132 0.000 0.818 66 G HN 0.272 nan 8.290 nan 0.000 0.486 67 P HA 0.109 nan 4.420 nan 0.000 0.225 67 P C 0.768 178.039 177.300 -0.049 0.000 1.156 67 P CA 0.999 64.064 63.100 -0.059 0.000 0.787 67 P CB 0.303 31.972 31.700 -0.052 0.000 0.802 68 K N -0.408 119.962 120.400 -0.049 0.000 2.726 68 K HA 0.468 4.789 4.320 0.002 0.000 0.209 68 K C 0.543 177.118 176.600 -0.041 0.000 1.082 68 K CA -0.046 56.217 56.287 -0.040 0.000 1.081 68 K CB 0.314 32.794 32.500 -0.034 0.000 0.830 68 K HN 0.087 nan 8.250 nan 0.000 0.470 69 G N 1.431 110.201 108.800 -0.049 0.000 2.627 69 G HA2 -0.185 3.776 3.960 0.002 0.000 0.214 69 G HA3 -0.185 3.776 3.960 0.002 0.000 0.214 69 G C -2.795 172.069 174.900 -0.060 0.000 1.331 69 G CA -1.336 43.735 45.100 -0.049 0.000 0.891 69 G HN -0.003 nan 8.290 nan 0.000 0.539 70 P HA 0.360 nan 4.420 nan 0.000 0.262 70 P C 0.133 177.408 177.300 -0.042 0.000 1.199 70 P CA 0.114 63.181 63.100 -0.055 0.000 0.763 70 P CB 0.198 31.882 31.700 -0.026 0.000 0.790 71 I N 2.660 123.186 120.570 -0.073 0.000 2.371 71 I HA 0.111 4.282 4.170 0.002 0.000 0.290 71 I C 1.052 177.243 176.117 0.123 0.000 1.028 71 I CA 0.026 61.315 61.300 -0.018 0.000 1.345 71 I CB 0.558 38.506 38.000 -0.087 0.000 1.407 71 I HN 0.198 nan 8.210 nan 0.000 0.501 72 T N 5.841 120.469 114.554 0.123 0.000 2.910 72 T HA 0.134 4.485 4.350 0.002 0.000 0.293 72 T C 0.095 174.909 174.700 0.191 0.000 1.015 72 T CA -0.478 61.709 62.100 0.145 0.000 1.094 72 T CB 0.579 69.475 68.868 0.045 0.000 0.968 72 T HN 0.510 nan 8.240 nan 0.000 0.521 73 Q N 2.242 122.092 119.800 0.084 0.000 2.330 73 Q HA 0.120 4.461 4.340 0.002 0.000 0.279 73 Q C 1.141 176.991 176.000 -0.250 0.000 1.024 73 Q CA 0.140 55.803 55.803 -0.233 0.000 0.900 73 Q CB 0.574 29.101 28.738 -0.351 0.000 1.221 73 Q HN 0.662 nan 8.270 nan 0.000 0.396 74 M N 1.568 120.907 119.600 -0.435 0.000 2.334 74 M HA 0.006 4.487 4.480 0.002 0.000 0.266 74 M C -0.548 175.235 176.300 -0.861 0.000 1.082 74 M CA 1.124 55.992 55.300 -0.719 0.000 1.141 74 M CB 0.479 32.419 32.600 -1.101 0.000 1.380 74 M HN 0.522 nan 8.290 nan 0.000 0.440 75 Y N -1.395 118.815 120.300 -0.149 0.000 2.504 75 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 75 Y C -0.491 175.362 175.900 -0.078 0.000 1.023 75 Y CA -1.465 56.597 58.100 -0.063 0.000 1.020 75 Y CB 1.401 39.885 38.460 0.040 0.000 1.282 75 Y HN -0.285 nan 8.280 nan 0.000 0.454 76 T N 2.182 116.817 114.554 0.135 0.000 3.103 76 T HA 0.200 4.551 4.350 0.002 0.000 0.352 76 T C -0.891 173.840 174.700 0.051 0.000 1.048 76 T CA -0.781 61.370 62.100 0.085 0.000 1.175 76 T CB 0.040 68.949 68.868 0.068 0.000 1.029 76 T HN 0.715 nan 8.240 nan 0.000 0.498 77 N N 3.365 122.092 118.700 0.045 0.000 2.816 77 N HA 0.209 4.950 4.740 0.002 0.000 0.236 77 N C 1.310 176.750 175.510 -0.117 0.000 1.076 77 N CA -0.343 52.694 53.050 -0.022 0.000 0.902 77 N CB 0.795 39.289 38.487 0.011 0.000 1.149 77 N HN 0.187 nan 8.380 nan 0.000 0.506 78 V N 2.053 121.799 119.914 -0.280 0.000 2.324 78 V HA -0.251 3.870 4.120 0.002 0.000 0.250 78 V C 1.482 177.429 176.094 -0.246 0.000 1.060 78 V CA 1.597 63.598 62.300 -0.498 0.000 1.042 78 V CB -0.393 31.066 31.823 -0.608 0.000 0.650 78 V HN 0.567 nan 8.190 nan 0.000 0.450 79 D N -0.646 119.661 120.400 -0.155 0.000 2.265 79 D HA -0.132 4.509 4.640 0.002 0.000 0.208 79 D C 2.139 178.397 176.300 -0.068 0.000 0.977 79 D CA 1.025 54.966 54.000 -0.097 0.000 0.871 79 D CB -0.111 40.644 40.800 -0.075 0.000 0.925 79 D HN 0.418 nan 8.370 nan 0.000 0.485 80 Q N -0.192 119.573 119.800 -0.057 0.000 2.189 80 Q HA 0.030 4.370 4.340 0.002 0.000 0.223 80 Q C -0.348 175.655 176.000 0.005 0.000 0.828 80 Q CA 0.039 55.823 55.803 -0.032 0.000 0.967 80 Q CB 1.069 29.784 28.738 -0.038 0.000 1.139 80 Q HN 0.071 nan 8.270 nan 0.000 0.497 81 D N 0.292 120.703 120.400 0.017 0.000 2.870 81 D HA -0.191 4.450 4.640 0.002 0.000 0.228 81 D C -1.036 175.340 176.300 0.127 0.000 1.147 81 D CA 0.426 54.488 54.000 0.105 0.000 0.757 81 D CB -0.976 39.909 40.800 0.143 0.000 1.091 81 D HN 0.225 nan 8.370 nan 0.000 0.429 82 L N 0.681 121.967 121.223 0.105 0.000 2.325 82 L HA 0.614 4.955 4.340 0.002 0.000 0.281 82 L C 0.036 177.013 176.870 0.179 0.000 1.004 82 L CA -0.870 54.056 54.840 0.143 0.000 0.823 82 L CB 1.671 43.791 42.059 0.101 0.000 1.236 82 L HN 0.021 nan 8.230 nan 0.000 0.415 83 V N 1.149 121.158 119.914 0.158 0.000 2.914 83 V HA 1.047 5.168 4.120 0.002 0.000 0.314 83 V C -0.363 175.685 176.094 -0.077 0.000 1.084 83 V CA -0.392 61.902 62.300 -0.009 0.000 0.963 83 V CB 1.844 33.529 31.823 -0.229 0.000 1.025 83 V HN 0.798 nan 8.190 nan 0.000 0.432 84 G N 2.348 110.945 108.800 -0.337 0.000 2.753 84 G HA2 0.600 4.561 3.960 0.002 0.000 0.297 84 G HA3 0.600 4.561 3.960 0.002 0.000 0.297 84 G C -1.495 173.023 174.900 -0.636 0.000 1.430 84 G CA -0.624 44.141 45.100 -0.558 0.000 1.040 84 G HN 0.765 nan 8.290 nan 0.000 0.530 85 W N 0.544 121.673 121.300 -0.287 0.000 2.647 85 W HA 0.449 5.110 4.660 0.001 0.000 0.353 85 W C 0.353 176.696 176.519 -0.294 0.000 1.080 85 W CA -0.863 56.331 57.345 -0.252 0.000 1.208 85 W CB 1.614 30.980 29.460 -0.156 0.000 1.396 85 W HN 0.524 nan 8.180 nan 0.000 0.573 86 Q N 1.489 121.286 119.800 -0.006 0.000 2.263 86 Q HA 0.259 4.600 4.340 0.002 0.000 0.289 86 Q C 0.130 176.123 176.000 -0.010 0.000 1.061 86 Q CA 0.032 55.806 55.803 -0.048 0.000 0.927 86 Q CB 0.646 29.354 28.738 -0.049 0.000 1.154 86 Q HN 0.434 nan 8.270 nan 0.000 0.378 87 A N 6.392 129.193 122.820 -0.031 0.000 2.520 87 A HA 0.310 4.631 4.320 0.002 0.000 0.245 87 A C -2.164 175.396 177.584 -0.039 0.000 1.072 87 A CA -1.169 50.854 52.037 -0.023 0.000 0.761 87 A CB -0.155 18.837 19.000 -0.013 0.000 1.004 87 A HN 0.630 nan 8.150 nan 0.000 0.499 88 P HA 0.255 nan 4.420 nan 0.000 0.269 88 P C -2.572 174.699 177.300 -0.049 0.000 1.209 88 P CA -1.028 62.030 63.100 -0.070 0.000 0.776 88 P CB -0.321 31.319 31.700 -0.101 0.000 0.876 89 P HA 0.082 nan 4.420 nan 0.000 0.263 89 P C 1.032 178.313 177.300 -0.031 0.000 1.195 89 P CA 1.170 64.251 63.100 -0.032 0.000 0.762 89 P CB 0.008 31.690 31.700 -0.030 0.000 0.799 90 G N 2.242 111.027 108.800 -0.024 0.000 2.284 90 G HA2 -0.167 3.794 3.960 0.002 0.000 0.216 90 G HA3 -0.167 3.794 3.960 0.002 0.000 0.216 90 G C 0.398 175.284 174.900 -0.023 0.000 1.009 90 G CA -0.085 45.002 45.100 -0.023 0.000 0.625 90 G HN 0.830 nan 8.290 nan 0.000 0.501 91 A N 0.818 123.623 122.820 -0.025 0.000 2.545 91 A HA 0.612 4.933 4.320 0.002 0.000 0.253 91 A C 0.710 178.289 177.584 -0.007 0.000 1.074 91 A CA 0.708 52.734 52.037 -0.019 0.000 0.760 91 A CB 0.024 19.014 19.000 -0.017 0.000 1.005 91 A HN 0.543 nan 8.150 nan 0.000 0.506 92 R N 1.990 122.486 120.500 -0.008 0.000 2.390 92 R HA 0.415 4.756 4.340 0.002 0.000 0.291 92 R C -0.054 176.254 176.300 0.013 0.000 1.070 92 R CA 0.376 56.474 56.100 -0.003 0.000 1.014 92 R CB 1.010 31.302 30.300 -0.014 0.000 1.007 92 R HN 0.680 nan 8.270 nan 0.000 0.466 93 S N 2.711 118.422 115.700 0.018 0.000 2.508 93 S HA 0.416 4.887 4.470 0.002 0.000 0.284 93 S C -0.234 174.375 174.600 0.014 0.000 1.192 93 S CA -0.700 57.524 58.200 0.040 0.000 1.070 93 S CB 0.682 63.914 63.200 0.054 0.000 1.004 93 S HN 0.332 nan 8.310 nan 0.000 0.493 94 L N 2.209 123.447 121.223 0.025 0.000 2.418 94 L HA 0.379 4.720 4.340 0.002 0.000 0.265 94 L C 1.066 177.908 176.870 -0.046 0.000 1.143 94 L CA -0.390 54.437 54.840 -0.021 0.000 0.809 94 L CB 0.794 42.854 42.059 0.001 0.000 1.124 94 L HN 0.557 nan 8.230 nan 0.000 0.456 95 T N 1.487 115.944 114.554 -0.162 0.000 2.837 95 T HA 0.399 4.750 4.350 0.002 0.000 0.285 95 T C -2.496 172.146 174.700 -0.096 0.000 0.984 95 T CA -1.946 60.045 62.100 -0.182 0.000 1.049 95 T CB 1.339 70.020 68.868 -0.311 0.000 0.947 95 T HN 0.207 nan 8.240 nan 0.000 0.472 96 P HA 0.081 nan 4.420 nan 0.000 0.261 96 P C 0.183 177.611 177.300 0.213 0.000 1.183 96 P CA -0.428 62.721 63.100 0.082 0.000 0.761 96 P CB -0.022 31.710 31.700 0.053 0.000 0.785 97 C N 4.103 123.513 119.300 0.183 0.000 2.653 97 C HA 0.245 4.706 4.460 0.002 0.000 0.421 97 C C 1.487 176.509 174.990 0.054 0.000 1.334 97 C CA 0.959 60.051 59.018 0.124 0.000 1.885 97 C CB -1.056 26.717 27.740 0.054 0.000 2.645 97 C HN 0.787 nan 8.230 nan 0.000 0.601 98 T N 0.517 115.067 114.554 -0.007 0.000 3.209 98 T HA 0.091 4.442 4.350 0.002 0.000 0.295 98 T C 0.576 175.257 174.700 -0.032 0.000 0.977 98 T CA 0.383 62.481 62.100 -0.003 0.000 0.922 98 T CB -1.029 67.849 68.868 0.018 0.000 1.152 98 T HN 1.066 nan 8.240 nan 0.000 0.527 99 C N 1.036 120.300 119.300 -0.061 0.000 2.688 99 C HA 0.721 5.182 4.460 0.002 0.000 0.297 99 C C 2.023 176.995 174.990 -0.030 0.000 1.308 99 C CA -0.539 58.444 59.018 -0.057 0.000 1.726 99 C CB -1.751 25.932 27.740 -0.095 0.000 1.982 99 C HN 0.716 nan 8.230 nan 0.000 0.604 100 G N 2.469 111.260 108.800 -0.014 0.000 2.458 100 G HA2 -0.217 3.744 3.960 0.002 0.000 0.300 100 G HA3 -0.217 3.744 3.960 0.002 0.000 0.300 100 G C 0.291 175.190 174.900 -0.001 0.000 0.870 100 G CA 1.057 46.156 45.100 -0.001 0.000 0.987 100 G HN 1.124 nan 8.290 nan 0.000 0.503 101 S N -1.242 114.455 115.700 -0.006 0.000 2.601 101 S HA 0.562 5.033 4.470 0.002 0.000 0.271 101 S C 1.358 175.958 174.600 -0.000 0.000 1.305 101 S CA 0.370 58.568 58.200 -0.003 0.000 1.022 101 S CB 1.418 64.617 63.200 -0.003 0.000 0.940 101 S HN 0.325 nan 8.310 nan 0.000 0.525 102 S N 1.894 117.591 115.700 -0.005 0.000 2.539 102 S HA 0.209 4.680 4.470 0.002 0.000 0.221 102 S C -0.533 174.037 174.600 -0.050 0.000 0.987 102 S CA -0.415 57.777 58.200 -0.014 0.000 0.929 102 S CB -0.003 63.192 63.200 -0.008 0.000 0.832 102 S HN 0.735 nan 8.310 nan 0.000 0.492 103 D N 2.563 122.933 120.400 -0.051 0.000 2.380 103 D HA 0.315 4.956 4.640 0.002 0.000 0.230 103 D C -0.483 175.695 176.300 -0.203 0.000 1.154 103 D CA 0.180 54.105 54.000 -0.126 0.000 0.859 103 D CB 0.996 41.799 40.800 0.005 0.000 1.045 103 D HN 0.237 nan 8.370 nan 0.000 0.495 104 L N 1.978 122.957 121.223 -0.407 0.000 2.323 104 L HA 0.520 4.861 4.340 0.002 0.000 0.265 104 L C -0.974 175.489 176.870 -0.678 0.000 1.012 104 L CA -1.135 53.499 54.840 -0.344 0.000 0.820 104 L CB 1.454 43.370 42.059 -0.238 0.000 1.334 104 L HN 0.263 nan 8.230 nan 0.000 0.427 105 Y N 1.485 121.729 120.300 -0.094 0.000 2.331 105 Y HA 0.404 4.955 4.550 0.002 0.000 0.326 105 Y C -0.436 175.402 175.900 -0.104 0.000 1.020 105 Y CA -0.729 57.326 58.100 -0.075 0.000 1.136 105 Y CB 2.023 40.456 38.460 -0.045 0.000 1.157 105 Y HN 0.291 nan 8.280 nan 0.000 0.444 106 L N 4.729 125.933 121.223 -0.032 0.000 2.305 106 L HA 0.627 4.968 4.340 0.002 0.000 0.281 106 L C -0.858 176.004 176.870 -0.013 0.000 1.085 106 L CA -0.467 54.319 54.840 -0.090 0.000 0.813 106 L CB 0.867 42.788 42.059 -0.230 0.000 1.157 106 L HN 0.413 nan 8.230 nan 0.000 0.436 107 V N 4.430 124.340 119.914 -0.006 0.000 2.394 107 V HA 0.552 4.673 4.120 0.002 0.000 0.282 107 V C 0.566 176.667 176.094 0.012 0.000 1.031 107 V CA -0.197 62.111 62.300 0.013 0.000 0.881 107 V CB 1.082 32.912 31.823 0.012 0.000 0.982 107 V HN 0.969 nan 8.190 nan 0.000 0.451 108 T N 1.838 116.392 114.554 0.001 0.000 2.923 108 T HA 0.393 4.744 4.350 0.002 0.000 0.281 108 T C 1.093 175.734 174.700 -0.098 0.000 0.995 108 T CA -0.546 61.539 62.100 -0.025 0.000 0.985 108 T CB 1.206 70.047 68.868 -0.045 0.000 1.114 108 T HN 0.723 nan 8.240 nan 0.000 0.548 109 R N -0.401 119.961 120.500 -0.230 0.000 2.293 109 R HA -0.018 4.323 4.340 0.002 0.000 0.219 109 R C 0.933 177.033 176.300 -0.334 0.000 1.091 109 R CA 1.474 57.396 56.100 -0.298 0.000 1.004 109 R CB -0.873 29.227 30.300 -0.335 0.000 0.865 109 R HN 0.836 nan 8.270 nan 0.000 0.469 110 H N -0.118 118.912 119.070 -0.067 0.000 2.586 110 H HA 0.443 5.000 4.556 0.002 0.000 0.273 110 H C 0.659 175.970 175.328 -0.029 0.000 0.997 110 H CA 0.216 56.224 56.048 -0.067 0.000 1.177 110 H CB 1.085 30.761 29.762 -0.143 0.000 1.471 110 H HN 0.381 nan 8.280 nan 0.000 0.538 111 A N 0.839 123.684 122.820 0.042 0.000 2.887 111 A HA -0.213 4.108 4.320 0.002 0.000 0.257 111 A C -0.397 177.227 177.584 0.067 0.000 1.372 111 A CA 0.728 52.791 52.037 0.042 0.000 0.879 111 A CB -2.020 17.014 19.000 0.057 0.000 1.082 111 A HN 0.444 nan 8.150 nan 0.000 0.703 112 D N -0.079 120.369 120.400 0.081 0.000 2.350 112 D HA 0.395 5.035 4.640 0.002 0.000 0.249 112 D C 0.439 176.795 176.300 0.093 0.000 1.119 112 D CA 0.796 54.861 54.000 0.107 0.000 0.886 112 D CB 1.669 42.569 40.800 0.166 0.000 1.195 112 D HN 0.979 nan 8.370 nan 0.000 0.437 113 V N 2.270 122.243 119.914 0.099 0.000 2.347 113 V HA 0.552 4.673 4.120 0.002 0.000 0.280 113 V C -0.379 175.812 176.094 0.161 0.000 1.021 113 V CA -0.771 61.597 62.300 0.113 0.000 0.847 113 V CB 0.791 32.665 31.823 0.086 0.000 0.990 113 V HN 0.489 nan 8.190 nan 0.000 0.444 114 I N 6.092 126.744 120.570 0.138 0.000 2.433 114 I HA 0.800 4.971 4.170 0.002 0.000 0.292 114 I C -2.750 173.377 176.117 0.016 0.000 1.001 114 I CA -2.634 58.726 61.300 0.100 0.000 1.119 114 I CB 2.405 40.457 38.000 0.087 0.000 1.289 114 I HN 0.426 nan 8.210 nan 0.000 0.438 115 P HA 0.169 nan 4.420 nan 0.000 0.271 115 P C -1.009 176.142 177.300 -0.248 0.000 1.216 115 P CA -0.194 62.725 63.100 -0.302 0.000 0.771 115 P CB 1.247 32.830 31.700 -0.195 0.000 0.864 116 V N 4.135 123.858 119.914 -0.319 0.000 2.709 116 V HA 0.477 4.598 4.120 0.002 0.000 0.308 116 V C -0.634 175.355 176.094 -0.175 0.000 1.062 116 V CA -1.044 61.147 62.300 -0.182 0.000 0.901 116 V CB 1.913 33.658 31.823 -0.129 0.000 1.003 116 V HN 0.330 nan 8.190 nan 0.000 0.425 117 R N 4.462 124.904 120.500 -0.098 0.000 2.216 117 R HA 0.376 4.717 4.340 0.002 0.000 0.332 117 R C 0.254 176.545 176.300 -0.015 0.000 1.056 117 R CA -0.522 55.539 56.100 -0.065 0.000 0.901 117 R CB 0.791 31.064 30.300 -0.046 0.000 1.039 117 R HN 0.832 nan 8.270 nan 0.000 0.456 118 R N 2.781 123.280 120.500 -0.001 0.000 2.570 118 R HA -0.034 4.307 4.340 0.002 0.000 0.277 118 R C 0.292 176.615 176.300 0.038 0.000 1.039 118 R CA 0.720 56.853 56.100 0.056 0.000 1.065 118 R CB 0.580 30.918 30.300 0.065 0.000 0.964 118 R HN 0.628 nan 8.270 nan 0.000 0.428 119 R N 2.205 122.732 120.500 0.045 0.000 2.513 119 R HA 0.250 4.591 4.340 0.002 0.000 0.245 119 R C 0.116 176.418 176.300 0.003 0.000 0.908 119 R CA 0.203 56.313 56.100 0.016 0.000 1.023 119 R CB 1.676 31.981 30.300 0.008 0.000 1.338 119 R HN 0.802 nan 8.270 nan 0.000 0.575 120 G N -0.456 108.344 108.800 0.001 0.000 2.606 120 G HA2 0.088 4.049 3.960 0.002 0.000 0.300 120 G HA3 0.088 4.049 3.960 0.002 0.000 0.300 120 G C -0.871 174.014 174.900 -0.026 0.000 1.360 120 G CA -0.535 44.550 45.100 -0.025 0.000 0.783 120 G HN -0.175 nan 8.290 nan 0.000 0.484 121 D N -0.189 120.182 120.400 -0.048 0.000 2.315 121 D HA -0.071 4.570 4.640 0.002 0.000 0.211 121 D C 2.001 178.200 176.300 -0.168 0.000 0.977 121 D CA 1.976 55.948 54.000 -0.046 0.000 0.894 121 D CB 0.218 40.992 40.800 -0.044 0.000 0.910 121 D HN 0.495 nan 8.370 nan 0.000 0.490 122 S N -1.627 113.836 115.700 -0.396 0.000 3.101 122 S HA 0.266 4.737 4.470 0.002 0.000 0.252 122 S C 0.234 174.225 174.600 -1.015 0.000 0.920 122 S CA -0.770 56.823 58.200 -1.011 0.000 1.158 122 S CB 1.061 63.907 63.200 -0.590 0.000 1.125 122 S HN -0.150 nan 8.310 nan 0.000 0.608 123 R N 0.526 120.735 120.500 -0.484 0.000 2.673 123 R HA 0.813 5.154 4.340 0.002 0.000 0.281 123 R C -0.429 175.938 176.300 0.113 0.000 0.991 123 R CA -0.144 55.868 56.100 -0.146 0.000 0.896 123 R CB 1.804 32.052 30.300 -0.086 0.000 1.201 123 R HN 0.390 nan 8.270 nan 0.000 0.457 124 G N -0.114 108.792 108.800 0.177 0.000 2.696 124 G HA2 0.379 4.340 3.960 0.002 0.000 0.295 124 G HA3 0.379 4.340 3.960 0.002 0.000 0.295 124 G C -1.097 173.845 174.900 0.069 0.000 1.398 124 G CA -0.437 44.743 45.100 0.133 0.000 0.920 124 G HN 0.471 nan 8.290 nan 0.000 0.492 125 S N 0.855 116.571 115.700 0.027 0.000 2.541 125 S HA 0.627 5.098 4.470 0.002 0.000 0.283 125 S C 0.193 174.785 174.600 -0.013 0.000 1.196 125 S CA -0.706 57.500 58.200 0.010 0.000 1.062 125 S CB 1.009 64.210 63.200 0.002 0.000 1.009 125 S HN 0.567 nan 8.310 nan 0.000 0.502 126 L N 4.027 125.242 121.223 -0.013 0.000 2.453 126 L HA 0.119 4.460 4.340 0.002 0.000 0.272 126 L C 1.703 178.551 176.870 -0.036 0.000 1.182 126 L CA -0.398 54.422 54.840 -0.032 0.000 0.858 126 L CB 0.277 42.323 42.059 -0.022 0.000 1.120 126 L HN 0.818 nan 8.230 nan 0.000 0.474 127 L N 1.605 122.799 121.223 -0.049 0.000 2.042 127 L HA -0.112 4.229 4.340 0.002 0.000 0.210 127 L C 0.680 177.531 176.870 -0.032 0.000 1.076 127 L CA 1.239 56.054 54.840 -0.042 0.000 0.749 127 L CB 0.071 42.103 42.059 -0.045 0.000 0.893 127 L HN 0.665 nan 8.230 nan 0.000 0.432 128 S N -0.913 114.766 115.700 -0.036 0.000 2.473 128 S HA 0.455 4.926 4.470 0.002 0.000 0.307 128 S C -2.318 172.255 174.600 -0.046 0.000 1.094 128 S CA -1.276 56.900 58.200 -0.040 0.000 1.070 128 S CB 1.767 64.937 63.200 -0.050 0.000 1.019 128 S HN -0.070 nan 8.310 nan 0.000 0.480 129 P HA 0.217 nan 4.420 nan 0.000 0.271 129 P C -0.345 176.913 177.300 -0.070 0.000 1.233 129 P CA -0.261 62.819 63.100 -0.034 0.000 0.795 129 P CB 0.468 32.155 31.700 -0.023 0.000 0.936 130 R N 0.455 120.919 120.500 -0.060 0.000 2.808 130 R HA 0.487 4.828 4.340 0.002 0.000 0.272 130 R C -2.755 173.519 176.300 -0.043 0.000 0.995 130 R CA -2.415 53.609 56.100 -0.126 0.000 0.917 130 R CB 0.776 31.001 30.300 -0.125 0.000 1.217 130 R HN 0.225 nan 8.270 nan 0.000 0.471 131 P HA 0.072 nan 4.420 nan 0.000 0.271 131 P C 1.070 178.451 177.300 0.135 0.000 1.220 131 P CA -0.220 62.904 63.100 0.041 0.000 0.768 131 P CB 0.687 32.411 31.700 0.040 0.000 0.848 132 V N 2.943 122.930 119.914 0.122 0.000 2.317 132 V HA -0.324 3.797 4.120 0.002 0.000 0.251 132 V C 2.419 178.623 176.094 0.183 0.000 1.065 132 V CA 2.899 65.288 62.300 0.149 0.000 1.049 132 V CB -1.436 30.448 31.823 0.102 0.000 0.651 132 V HN 0.757 nan 8.190 nan 0.000 0.450 133 S N -0.761 115.037 115.700 0.164 0.000 2.407 133 S HA -0.343 4.128 4.470 0.002 0.000 0.235 133 S C 1.927 176.678 174.600 0.252 0.000 1.036 133 S CA 2.237 60.541 58.200 0.174 0.000 1.013 133 S CB -0.804 62.479 63.200 0.139 0.000 0.820 133 S HN 0.755 nan 8.310 nan 0.000 0.476 134 Y N 0.518 120.900 120.300 0.137 0.000 2.475 134 Y HA 0.302 4.853 4.550 0.002 0.000 0.289 134 Y C 1.649 177.699 175.900 0.251 0.000 1.121 134 Y CA 0.424 58.634 58.100 0.182 0.000 1.257 134 Y CB 0.102 38.628 38.460 0.109 0.000 1.026 134 Y HN 0.216 nan 8.280 nan 0.000 0.555 135 L N 0.399 121.872 121.223 0.416 0.000 2.554 135 L HA 0.096 4.437 4.340 0.002 0.000 0.225 135 L C 0.447 177.513 176.870 0.328 0.000 1.104 135 L CA 0.563 55.645 54.840 0.402 0.000 0.866 135 L CB -0.907 41.451 42.059 0.499 0.000 1.047 135 L HN -0.091 nan 8.230 nan 0.000 0.468 136 K N 1.085 121.622 120.400 0.229 0.000 2.453 136 K HA 0.297 4.618 4.320 0.002 0.000 0.280 136 K C 1.155 177.830 176.600 0.124 0.000 1.045 136 K CA 0.804 57.182 56.287 0.151 0.000 1.059 136 K CB -0.222 32.355 32.500 0.128 0.000 0.901 136 K HN 0.352 nan 8.250 nan 0.000 0.475 137 G N 2.127 110.994 108.800 0.112 0.000 2.159 137 G HA2 -0.229 3.732 3.960 0.002 0.000 0.227 137 G HA3 -0.229 3.732 3.960 0.002 0.000 0.227 137 G C 0.574 175.540 174.900 0.110 0.000 0.986 137 G CA 0.323 45.490 45.100 0.112 0.000 0.651 137 G HN 0.484 nan 8.290 nan 0.000 0.523 138 S N 0.109 115.907 115.700 0.164 0.000 2.559 138 S HA 0.370 4.841 4.470 0.002 0.000 0.226 138 S C 1.169 175.987 174.600 0.363 0.000 1.000 138 S CA 0.569 58.919 58.200 0.250 0.000 0.948 138 S CB 0.618 63.997 63.200 0.299 0.000 0.870 138 S HN 1.549 nan 8.310 nan 0.000 0.497 139 S N 1.369 117.120 115.700 0.086 0.000 2.552 139 S HA 0.421 4.892 4.470 0.002 0.000 0.289 139 S C 1.380 176.080 174.600 0.167 0.000 1.304 139 S CA 0.521 58.680 58.200 -0.070 0.000 1.063 139 S CB 0.438 63.539 63.200 -0.164 0.000 0.848 139 S HN 0.875 nan 8.310 nan 0.000 0.499 140 G N 2.235 111.158 108.800 0.205 0.000 2.195 140 G HA2 -0.108 3.853 3.960 0.002 0.000 0.246 140 G HA3 -0.108 3.853 3.960 0.002 0.000 0.246 140 G C 0.513 175.551 174.900 0.230 0.000 0.984 140 G CA -0.042 45.204 45.100 0.243 0.000 0.633 140 G HN 1.476 nan 8.290 nan 0.000 0.525 141 G N 0.700 109.654 108.800 0.257 0.000 2.539 141 G HA2 0.634 4.595 3.960 0.002 0.000 0.258 141 G HA3 0.634 4.595 3.960 0.002 0.000 0.258 141 G C -1.902 173.090 174.900 0.153 0.000 1.202 141 G CA -0.412 44.801 45.100 0.188 0.000 0.851 141 G HN 0.300 nan 8.290 nan 0.000 0.556 142 P HA 0.385 nan 4.420 nan 0.000 0.279 142 P C -0.911 176.369 177.300 -0.033 0.000 1.252 142 P CA -0.618 62.502 63.100 0.033 0.000 0.811 142 P CB 1.721 33.438 31.700 0.027 0.000 1.035 143 L N 2.068 123.217 121.223 -0.124 0.000 2.296 143 L HA 0.405 4.746 4.340 0.002 0.000 0.286 143 L C -0.073 176.717 176.870 -0.134 0.000 1.023 143 L CA -0.612 54.100 54.840 -0.214 0.000 0.812 143 L CB 1.144 42.880 42.059 -0.540 0.000 1.223 143 L HN 0.197 nan 8.230 nan 0.000 0.421 144 L N 2.833 124.039 121.223 -0.028 0.000 2.342 144 L HA 0.611 4.952 4.340 0.002 0.000 0.271 144 L C -0.034 176.904 176.870 0.112 0.000 1.008 144 L CA -0.525 54.346 54.840 0.053 0.000 0.818 144 L CB 1.671 43.779 42.059 0.082 0.000 1.296 144 L HN 0.807 nan 8.230 nan 0.000 0.427 145 C N 1.178 120.533 119.300 0.093 0.000 2.325 145 C HA 0.597 5.058 4.460 0.002 0.000 0.370 145 C C -1.265 173.798 174.990 0.122 0.000 1.217 145 C CA -1.435 57.643 59.018 0.100 0.000 2.254 145 C CB 1.054 28.805 27.740 0.017 0.000 2.282 145 C HN 0.769 nan 8.230 nan 0.000 0.564 146 P HA -0.041 nan 4.420 nan 0.000 0.221 146 P C 1.314 178.609 177.300 -0.009 0.000 1.145 146 P CA 1.452 64.588 63.100 0.059 0.000 0.795 146 P CB -0.087 31.659 31.700 0.078 0.000 0.775 147 S N -1.364 114.329 115.700 -0.011 0.000 2.603 147 S HA 0.238 4.709 4.470 0.002 0.000 0.220 147 S C 1.552 176.225 174.600 0.122 0.000 0.967 147 S CA 0.626 58.831 58.200 0.008 0.000 0.920 147 S CB -0.957 62.174 63.200 -0.115 0.000 0.773 147 S HN 0.338 nan 8.310 nan 0.000 0.529 148 G N 1.696 110.550 108.800 0.089 0.000 2.198 148 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 148 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 148 G C -0.212 174.800 174.900 0.187 0.000 1.025 148 G CA 0.042 45.201 45.100 0.098 0.000 0.769 148 G HN 0.549 nan 8.290 nan 0.000 0.507 149 H N -0.154 118.913 119.070 -0.004 0.000 2.495 149 H HA 0.680 5.237 4.556 0.001 0.000 0.350 149 H C 0.819 176.141 175.328 -0.009 0.000 1.202 149 H CA -0.025 56.022 56.048 -0.002 0.000 1.322 149 H CB 1.208 30.971 29.762 0.001 0.000 1.544 149 H HN 0.513 nan 8.280 nan 0.000 0.565 150 A N 1.704 124.583 122.820 0.099 0.000 2.404 150 A HA 0.262 4.583 4.320 0.002 0.000 0.273 150 A C 0.849 178.442 177.584 0.016 0.000 1.144 150 A CA -0.415 51.641 52.037 0.033 0.000 0.806 150 A CB -0.089 18.921 19.000 0.016 0.000 1.080 150 A HN 0.599 nan 8.150 nan 0.000 0.509 151 V N 2.624 122.509 119.914 -0.048 0.000 3.052 151 V HA 0.368 4.489 4.120 0.002 0.000 0.254 151 V C 1.357 177.409 176.094 -0.070 0.000 1.100 151 V CA 1.539 63.794 62.300 -0.076 0.000 1.112 151 V CB -0.733 30.993 31.823 -0.162 0.000 0.738 151 V HN 1.329 nan 8.190 nan 0.000 0.469 152 G N 0.044 108.777 108.800 -0.113 0.000 2.315 152 G HA2 0.415 4.376 3.960 0.002 0.000 0.294 152 G HA3 0.415 4.376 3.960 0.002 0.000 0.294 152 G C -1.728 173.174 174.900 0.002 0.000 1.300 152 G CA -0.321 44.789 45.100 0.016 0.000 0.843 152 G HN 0.321 nan 8.290 nan 0.000 0.527 153 I N -2.720 117.934 120.570 0.140 0.000 2.509 153 I HA 0.772 4.943 4.170 0.002 0.000 0.293 153 I C -0.397 175.923 176.117 0.339 0.000 1.020 153 I CA -1.255 60.156 61.300 0.184 0.000 1.088 153 I CB 2.004 40.102 38.000 0.163 0.000 1.267 153 I HN 0.402 nan 8.210 nan 0.000 0.430 154 F N 5.529 125.569 119.950 0.150 0.000 2.593 154 F HA 0.156 4.684 4.527 0.002 0.000 0.393 154 F C 1.032 176.946 175.800 0.190 0.000 1.037 154 F CA 0.221 58.330 58.000 0.183 0.000 1.195 154 F CB 0.385 39.467 39.000 0.135 0.000 1.034 154 F HN 0.745 nan 8.300 nan 0.000 0.552 155 R N 3.407 124.024 120.500 0.194 0.000 2.144 155 R HA 0.597 4.938 4.340 0.002 0.000 0.195 155 R C -0.606 175.608 176.300 -0.143 0.000 1.077 155 R CA 0.677 56.795 56.100 0.030 0.000 1.120 155 R CB 0.401 30.765 30.300 0.106 0.000 1.060 155 R HN 0.657 nan 8.270 nan 0.000 0.520 156 A N -0.009 122.752 122.820 -0.097 0.000 2.587 156 A HA 0.784 5.105 4.320 0.002 0.000 0.293 156 A C -1.674 175.995 177.584 0.141 0.000 1.087 156 A CA -0.504 51.481 52.037 -0.086 0.000 0.692 156 A CB 1.690 20.659 19.000 -0.051 0.000 1.291 156 A HN 0.318 nan 8.150 nan 0.000 0.407 157 A N 0.133 123.035 122.820 0.135 0.000 2.337 157 A HA 0.722 5.043 4.320 0.002 0.000 0.331 157 A C -0.701 176.951 177.584 0.113 0.000 1.137 157 A CA -0.502 51.675 52.037 0.234 0.000 0.807 157 A CB 1.147 20.328 19.000 0.302 0.000 1.250 157 A HN 1.473 nan 8.150 nan 0.000 0.468 158 V N 0.632 120.607 119.914 0.101 0.000 2.350 158 V HA 0.411 4.532 4.120 0.002 0.000 0.276 158 V C -0.364 175.762 176.094 0.053 0.000 1.028 158 V CA -0.535 61.799 62.300 0.056 0.000 0.860 158 V CB 0.190 32.036 31.823 0.039 0.000 0.990 158 V HN 0.898 nan 8.190 nan 0.000 0.453 159 C N 3.090 122.414 119.300 0.040 0.000 2.498 159 C HA 0.657 5.118 4.460 0.002 0.000 0.316 159 C C 0.595 175.599 174.990 0.024 0.000 1.209 159 C CA -0.566 58.475 59.018 0.038 0.000 1.518 159 C CB 1.511 29.278 27.740 0.044 0.000 2.147 159 C HN 0.838 nan 8.230 nan 0.000 0.483 160 T N 4.051 118.617 114.554 0.021 0.000 3.042 160 T HA 0.365 4.716 4.350 0.002 0.000 0.356 160 T C 0.451 175.159 174.700 0.014 0.000 1.233 160 T CA -0.355 61.753 62.100 0.014 0.000 1.038 160 T CB 0.009 68.883 68.868 0.010 0.000 1.089 160 T HN 0.773 nan 8.240 nan 0.000 0.531 161 R N 1.545 122.054 120.500 0.014 0.000 3.854 161 R HA -0.205 4.136 4.340 0.002 0.000 0.352 161 R C 1.078 177.388 176.300 0.018 0.000 1.156 161 R CA 0.839 56.947 56.100 0.013 0.000 0.917 161 R CB -2.146 28.160 30.300 0.010 0.000 1.471 161 R HN 1.114 nan 8.270 nan 0.000 0.521 162 G N -0.977 107.838 108.800 0.024 0.000 2.253 162 G HA2 -0.279 3.682 3.960 0.002 0.000 0.209 162 G HA3 -0.279 3.682 3.960 0.002 0.000 0.209 162 G C 0.007 174.929 174.900 0.037 0.000 0.997 162 G CA 0.078 45.197 45.100 0.032 0.000 0.640 162 G HN 0.819 nan 8.290 nan 0.000 0.496 163 V N -0.198 119.733 119.914 0.028 0.000 2.407 163 V HA 0.891 5.012 4.120 0.002 0.000 0.278 163 V C 0.540 176.657 176.094 0.038 0.000 1.037 163 V CA -0.258 62.057 62.300 0.027 0.000 0.900 163 V CB 1.091 32.918 31.823 0.007 0.000 0.983 163 V HN 1.748 nan 8.190 nan 0.000 0.459 164 A N 4.429 127.284 122.820 0.057 0.000 2.450 164 A HA 0.482 4.803 4.320 0.002 0.000 0.255 164 A C 0.861 178.473 177.584 0.047 0.000 1.096 164 A CA -0.180 51.902 52.037 0.075 0.000 0.778 164 A CB 0.354 19.428 19.000 0.123 0.000 1.031 164 A HN 1.026 nan 8.150 nan 0.000 0.494 165 K N 0.924 121.350 120.400 0.044 0.000 2.387 165 K HA 0.412 4.733 4.320 0.002 0.000 0.197 165 K C 0.448 177.066 176.600 0.030 0.000 1.127 165 K CA 0.959 57.261 56.287 0.026 0.000 0.950 165 K CB 0.684 33.195 32.500 0.018 0.000 1.017 165 K HN 0.815 nan 8.250 nan 0.000 0.519 166 A N 0.792 123.644 122.820 0.052 0.000 2.593 166 A HA 0.635 4.956 4.320 0.002 0.000 0.290 166 A C -1.362 176.290 177.584 0.113 0.000 1.126 166 A CA -0.719 51.355 52.037 0.061 0.000 0.695 166 A CB 1.514 20.541 19.000 0.046 0.000 1.290 166 A HN -0.053 nan 8.150 nan 0.000 0.414 167 V N -1.191 118.806 119.914 0.139 0.000 2.735 167 V HA 0.734 4.855 4.120 0.002 0.000 0.310 167 V C -0.941 175.299 176.094 0.244 0.000 1.061 167 V CA -0.687 61.765 62.300 0.254 0.000 0.913 167 V CB 1.885 33.811 31.823 0.172 0.000 1.005 167 V HN 0.878 nan 8.190 nan 0.000 0.428 168 D N 2.990 123.547 120.400 0.262 0.000 2.181 168 D HA 0.662 5.303 4.640 0.002 0.000 0.248 168 D C -1.204 175.263 176.300 0.279 0.000 1.020 168 D CA -0.144 53.911 54.000 0.092 0.000 0.891 168 D CB 2.069 42.882 40.800 0.022 0.000 1.187 168 D HN 0.663 nan 8.370 nan 0.000 0.443 169 F N -0.144 119.885 119.950 0.130 0.000 2.631 169 F HA 0.432 4.960 4.527 0.002 0.000 0.308 169 F C -1.307 174.527 175.800 0.057 0.000 1.097 169 F CA -1.231 56.848 58.000 0.132 0.000 0.952 169 F CB 0.594 39.676 39.000 0.136 0.000 1.307 169 F HN -0.038 nan 8.300 nan 0.000 0.450 170 V N 3.940 124.020 119.914 0.277 0.000 2.439 170 V HA 0.283 4.404 4.120 0.002 0.000 0.271 170 V C -1.899 174.329 176.094 0.223 0.000 1.040 170 V CA -1.410 60.964 62.300 0.123 0.000 1.002 170 V CB 0.389 32.239 31.823 0.045 0.000 1.000 170 V HN 0.596 nan 8.190 nan 0.000 0.477 171 P HA 0.068 nan 4.420 nan 0.000 0.271 171 P C 0.865 178.175 177.300 0.017 0.000 1.218 171 P CA 0.103 63.313 63.100 0.182 0.000 0.780 171 P CB 1.570 33.314 31.700 0.073 0.000 0.901 172 V N 2.543 122.460 119.914 0.004 0.000 2.759 172 V HA -0.193 3.928 4.120 0.002 0.000 0.256 172 V C 2.213 178.240 176.094 -0.112 0.000 1.080 172 V CA 1.806 64.045 62.300 -0.101 0.000 1.101 172 V CB -0.969 30.815 31.823 -0.064 0.000 0.698 172 V HN 0.559 nan 8.190 nan 0.000 0.477 173 E N 0.333 120.498 120.200 -0.058 0.000 2.150 173 E HA -0.187 4.164 4.350 0.002 0.000 0.193 173 E C 2.267 178.810 176.600 -0.095 0.000 0.985 173 E CA 1.513 57.877 56.400 -0.060 0.000 0.814 173 E CB -0.620 29.062 29.700 -0.030 0.000 0.752 173 E HN 0.714 nan 8.360 nan 0.000 0.466 174 S N 0.099 115.730 115.700 -0.115 0.000 2.470 174 S HA 0.018 4.489 4.470 0.002 0.000 0.225 174 S C 2.054 176.513 174.600 -0.234 0.000 1.006 174 S CA 0.121 58.239 58.200 -0.138 0.000 0.934 174 S CB -0.160 62.976 63.200 -0.106 0.000 0.778 174 S HN 0.092 nan 8.310 nan 0.000 0.517 175 M N 1.202 120.587 119.600 -0.358 0.000 2.175 175 M HA -0.017 4.464 4.480 0.002 0.000 0.264 175 M C 2.181 178.221 176.300 -0.432 0.000 1.063 175 M CA 1.674 56.562 55.300 -0.687 0.000 1.119 175 M CB -0.235 31.729 32.600 -1.059 0.000 1.377 175 M HN 0.412 nan 8.290 nan 0.000 0.415 176 E N -0.867 119.194 120.200 -0.232 0.000 2.072 176 E HA -0.128 4.223 4.350 0.002 0.000 0.190 176 E C 1.928 178.473 176.600 -0.092 0.000 0.982 176 E CA 1.611 57.951 56.400 -0.099 0.000 0.803 176 E CB -0.152 29.514 29.700 -0.056 0.000 0.755 176 E HN 0.422 nan 8.360 nan 0.000 0.453 177 T N 0.575 115.066 114.554 -0.106 0.000 2.635 177 T HA -0.242 4.109 4.350 0.002 0.000 0.267 177 T C 2.230 176.862 174.700 -0.113 0.000 1.040 177 T CA 2.176 64.223 62.100 -0.088 0.000 1.156 177 T CB -0.688 68.130 68.868 -0.082 0.000 0.863 177 T HN 0.433 nan 8.240 nan 0.000 0.430 178 T N 0.550 115.001 114.554 -0.171 0.000 2.929 178 T HA 0.014 4.365 4.350 0.002 0.000 0.271 178 T C 1.716 176.176 174.700 -0.401 0.000 1.085 178 T CA 0.780 62.747 62.100 -0.223 0.000 1.125 178 T CB -0.558 68.193 68.868 -0.194 0.000 0.874 178 T HN 0.311 nan 8.240 nan 0.000 0.494 179 M N 0.620 120.027 119.600 -0.322 0.000 2.722 179 M HA 0.203 4.684 4.480 0.002 0.000 0.238 179 M C 0.973 177.257 176.300 -0.027 0.000 1.098 179 M CA 0.011 55.180 55.300 -0.219 0.000 1.062 179 M CB -0.535 32.083 32.600 0.030 0.000 1.573 179 M HN 0.352 nan 8.290 nan 0.000 0.531 180 R N 0.000 120.473 120.500 -0.046 0.000 2.786 180 R HA 0.000 4.341 4.340 0.002 0.000 0.208 180 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 180 R CB 0.000 30.320 30.300 0.034 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535