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 1tx4_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVNSKDQFXX XYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.592 177.584 0.014 0.000 1.274 3 A CA 0.000 52.044 52.037 0.011 0.000 0.836 3 A CB 0.000 19.006 19.000 0.010 0.000 0.831 4 I N 2.527 123.106 120.570 0.015 0.000 2.312 4 I HA 0.361 4.529 4.170 -0.004 0.000 0.291 4 I C -0.161 175.970 176.117 0.023 0.000 1.031 4 I CA -0.156 61.154 61.300 0.017 0.000 1.293 4 I CB 0.966 38.975 38.000 0.014 0.000 1.403 4 I HN 0.275 nan 8.210 nan 0.000 0.484 5 R N 6.382 126.897 120.500 0.026 0.000 2.445 5 R HA 0.573 4.910 4.340 -0.004 0.000 0.308 5 R C -0.875 175.449 176.300 0.040 0.000 0.961 5 R CA -1.033 55.090 56.100 0.038 0.000 0.862 5 R CB 2.006 32.333 30.300 0.044 0.000 1.144 5 R HN 0.366 nan 8.270 nan 0.000 0.447 6 K N 2.368 122.800 120.400 0.053 0.000 2.427 6 K HA 0.280 4.598 4.320 -0.004 0.000 0.252 6 K C -0.887 175.763 176.600 0.083 0.000 0.931 6 K CA -0.809 55.507 56.287 0.048 0.000 0.793 6 K CB 2.830 35.350 32.500 0.033 0.000 1.211 6 K HN 0.416 nan 8.250 nan 0.000 0.426 7 K N 3.381 123.812 120.400 0.051 0.000 2.213 7 K HA 0.390 4.708 4.320 -0.004 0.000 0.270 7 K C -0.914 175.710 176.600 0.040 0.000 1.002 7 K CA -0.564 55.759 56.287 0.060 0.000 0.868 7 K CB 0.879 33.323 32.500 -0.092 0.000 1.093 7 K HN 0.579 nan 8.250 nan 0.000 0.454 8 L N 5.448 126.758 121.223 0.145 0.000 2.346 8 L HA 0.582 4.919 4.340 -0.004 0.000 0.276 8 L C -1.300 175.678 176.870 0.179 0.000 1.006 8 L CA -0.854 54.067 54.840 0.134 0.000 0.817 8 L CB 1.801 43.971 42.059 0.186 0.000 1.272 8 L HN 0.555 nan 8.230 nan 0.000 0.421 9 V N 6.337 126.323 119.914 0.120 0.000 2.588 9 V HA 0.546 4.663 4.120 -0.004 0.000 0.304 9 V C -0.924 175.259 176.094 0.149 0.000 1.042 9 V CA -0.488 61.919 62.300 0.179 0.000 0.877 9 V CB 1.814 33.731 31.823 0.157 0.000 0.996 9 V HN 0.790 nan 8.190 nan 0.000 0.425 10 I N 7.221 127.882 120.570 0.152 0.000 2.437 10 I HA 0.815 4.983 4.170 -0.004 0.000 0.298 10 I C -0.498 175.625 176.117 0.009 0.000 0.984 10 I CA -0.422 60.912 61.300 0.058 0.000 1.214 10 I CB 1.680 39.712 38.000 0.054 0.000 1.365 10 I HN 0.861 nan 8.210 nan 0.000 0.469 11 V N 3.583 123.424 119.914 -0.121 0.000 3.159 11 V HA 1.103 5.220 4.120 -0.004 0.000 0.308 11 V C -0.437 175.210 176.094 -0.743 0.000 1.190 11 V CA 0.040 62.116 62.300 -0.374 0.000 1.037 11 V CB 1.170 32.864 31.823 -0.216 0.000 1.060 11 V HN 1.175 nan 8.190 nan 0.000 0.437 12 G N 0.570 108.473 108.800 -1.495 0.000 2.353 12 G HA2 0.350 4.308 3.960 -0.004 0.000 0.308 12 G HA3 0.350 4.308 3.960 -0.004 0.000 0.308 12 G C -1.651 172.949 174.900 -0.499 0.000 1.418 12 G CA -0.494 43.865 45.100 -1.235 0.000 0.966 12 G HN 0.970 nan 8.290 nan 0.000 0.638 13 D N -0.310 120.124 120.400 0.057 0.000 2.354 13 D HA 0.447 5.085 4.640 -0.004 0.000 0.238 13 D C 1.406 177.814 176.300 0.181 0.000 1.250 13 D CA 1.167 55.391 54.000 0.374 0.000 0.911 13 D CB 0.368 41.380 40.800 0.353 0.000 1.163 13 D HN 0.799 nan 8.370 nan 0.000 0.456 14 G N -0.613 108.309 108.800 0.203 0.000 2.305 14 G HA2 0.326 4.284 3.960 -0.004 0.000 0.243 14 G HA3 0.326 4.284 3.960 -0.004 0.000 0.243 14 G C 0.667 175.608 174.900 0.068 0.000 1.288 14 G CA 0.263 45.431 45.100 0.113 0.000 0.901 14 G HN 0.877 nan 8.290 nan 0.000 0.516 15 A N 0.436 123.258 122.820 0.003 0.000 2.860 15 A HA -0.278 4.039 4.320 -0.004 0.000 0.267 15 A C 1.894 179.489 177.584 0.017 0.000 1.421 15 A CA 1.711 53.734 52.037 -0.022 0.000 0.831 15 A CB -2.166 16.839 19.000 0.008 0.000 1.041 15 A HN 2.354 nan 8.150 nan 0.000 0.623 16 C N -2.442 116.865 119.300 0.011 0.000 2.576 16 C HA 0.548 5.006 4.460 -0.004 0.000 0.267 16 C C 2.003 176.985 174.990 -0.014 0.000 1.364 16 C CA 0.580 59.608 59.018 0.018 0.000 1.723 16 C CB -0.962 26.795 27.740 0.028 0.000 1.778 16 C HN 2.610 nan 8.230 nan 0.000 0.572 17 G N 0.954 109.740 108.800 -0.023 0.000 2.138 17 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.193 17 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.193 17 G C 0.727 175.605 174.900 -0.037 0.000 0.998 17 G CA 0.312 45.403 45.100 -0.016 0.000 0.668 17 G HN 0.569 nan 8.290 nan 0.000 0.516 18 K N -0.344 120.019 120.400 -0.062 0.000 2.009 18 K HA -0.078 4.240 4.320 -0.004 0.000 0.210 18 K C 2.529 179.106 176.600 -0.039 0.000 1.049 18 K CA 1.931 58.185 56.287 -0.055 0.000 0.929 18 K CB -0.328 32.129 32.500 -0.072 0.000 0.714 18 K HN 0.307 nan 8.250 nan 0.000 0.440 19 T N 0.898 115.409 114.554 -0.071 0.000 2.777 19 T HA -0.126 4.222 4.350 -0.004 0.000 0.266 19 T C 2.161 176.776 174.700 -0.143 0.000 1.040 19 T CA 1.095 63.136 62.100 -0.098 0.000 1.141 19 T CB -0.352 68.445 68.868 -0.117 0.000 0.868 19 T HN 0.297 nan 8.240 nan 0.000 0.444 20 C N 1.069 120.288 119.300 -0.136 0.000 2.425 20 C HA 0.017 4.475 4.460 -0.004 0.000 0.277 20 C C 2.597 177.582 174.990 -0.008 0.000 1.280 20 C CA 0.176 59.109 59.018 -0.141 0.000 1.744 20 C CB -1.334 26.328 27.740 -0.129 0.000 1.989 20 C HN 0.475 nan 8.230 nan 0.000 0.491 21 L N 0.770 122.012 121.223 0.032 0.000 1.994 21 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 21 L C 2.348 179.288 176.870 0.117 0.000 1.071 21 L CA 1.881 56.784 54.840 0.105 0.000 0.745 21 L CB -0.822 41.294 42.059 0.095 0.000 0.892 21 L HN 0.300 nan 8.230 nan 0.000 0.431 22 L N -0.907 120.346 121.223 0.050 0.000 2.079 22 L HA -0.253 4.085 4.340 -0.004 0.000 0.210 22 L C 2.492 179.184 176.870 -0.296 0.000 1.081 22 L CA 1.067 55.868 54.840 -0.064 0.000 0.752 22 L CB -0.633 41.364 42.059 -0.103 0.000 0.896 22 L HN 0.327 nan 8.230 nan 0.000 0.433 23 I N -1.071 119.314 120.570 -0.308 0.000 2.406 23 I HA -0.158 4.009 4.170 -0.004 0.000 0.249 23 I C 2.578 178.576 176.117 -0.198 0.000 1.122 23 I CA 0.927 62.023 61.300 -0.340 0.000 1.431 23 I CB -0.628 37.170 38.000 -0.336 0.000 1.087 23 I HN 0.048 nan 8.210 nan 0.000 0.424 24 V N 1.637 121.491 119.914 -0.100 0.000 2.287 24 V HA -0.319 3.799 4.120 -0.004 0.000 0.248 24 V C 2.431 178.464 176.094 -0.100 0.000 1.053 24 V CA 2.217 64.499 62.300 -0.030 0.000 1.027 24 V CB -0.864 31.005 31.823 0.077 0.000 0.646 24 V HN 0.523 nan 8.190 nan 0.000 0.447 25 N N -0.526 118.070 118.700 -0.174 0.000 2.025 25 N HA -0.211 4.526 4.740 -0.004 0.000 0.194 25 N C 2.138 177.454 175.510 -0.324 0.000 1.044 25 N CA 2.019 54.858 53.050 -0.351 0.000 0.851 25 N CB -0.071 37.846 38.487 -0.951 0.000 1.036 25 N HN 0.413 nan 8.380 nan 0.000 0.422 26 S N -0.013 115.487 115.700 -0.333 0.000 2.355 26 S HA 0.012 4.480 4.470 -0.004 0.000 0.222 26 S C 1.440 175.940 174.600 -0.167 0.000 1.031 26 S CA 1.112 59.160 58.200 -0.253 0.000 0.993 26 S CB 0.084 63.123 63.200 -0.268 0.000 0.859 26 S HN 0.354 nan 8.310 nan 0.000 0.453 27 K N 0.007 120.312 120.400 -0.158 0.000 2.374 27 K HA 0.192 4.509 4.320 -0.004 0.000 0.202 27 K C -0.622 175.932 176.600 -0.076 0.000 1.040 27 K CA 0.259 56.483 56.287 -0.105 0.000 1.085 27 K CB 0.641 33.078 32.500 -0.105 0.000 0.873 27 K HN 0.058 nan 8.250 nan 0.000 0.539 28 D N 2.051 122.404 120.400 -0.079 0.000 2.708 28 D HA -0.198 4.440 4.640 -0.004 0.000 0.236 28 D C -0.578 175.711 176.300 -0.018 0.000 1.146 28 D CA 1.304 55.277 54.000 -0.045 0.000 0.662 28 D CB -0.885 39.890 40.800 -0.043 0.000 1.059 28 D HN 0.357 nan 8.370 nan 0.000 0.428 29 Q N -0.798 118.996 119.800 -0.010 0.000 2.403 29 Q HA 0.453 4.791 4.340 -0.004 0.000 0.267 29 Q C -1.266 174.772 176.000 0.062 0.000 0.991 29 Q CA -0.805 55.016 55.803 0.030 0.000 0.906 29 Q CB 1.235 29.977 28.738 0.008 0.000 1.422 29 Q HN 0.008 nan 8.270 nan 0.000 0.400 35 V N 6.536 126.314 119.914 -0.226 0.000 2.655 35 V HA 0.468 4.585 4.120 -0.004 0.000 0.301 35 V C -2.194 173.766 176.094 -0.224 0.000 1.082 35 V CA -1.336 60.876 62.300 -0.148 0.000 0.899 35 V CB 2.059 33.837 31.823 -0.076 0.000 1.014 35 V HN 0.610 nan 8.190 nan 0.000 0.429 36 P HA 0.296 nan 4.420 nan 0.000 0.271 36 P C -0.105 177.086 177.300 -0.182 0.000 1.216 36 P CA 0.069 63.058 63.100 -0.185 0.000 0.771 36 P CB 0.494 32.128 31.700 -0.111 0.000 0.864 37 T N 1.453 115.875 114.554 -0.220 0.000 2.910 37 T HA 0.213 4.561 4.350 -0.004 0.000 0.293 37 T C 1.407 175.822 174.700 -0.475 0.000 1.015 37 T CA -0.595 61.344 62.100 -0.269 0.000 1.094 37 T CB 1.216 69.945 68.868 -0.231 0.000 0.968 37 T HN 0.069 nan 8.240 nan 0.000 0.521 38 V N 0.920 120.506 119.914 -0.546 0.000 2.686 38 V HA 0.382 4.500 4.120 -0.004 0.000 0.213 38 V C -0.374 174.975 176.094 -1.242 0.000 1.163 38 V CA 0.618 62.331 62.300 -0.978 0.000 1.208 38 V CB -0.138 31.349 31.823 -0.560 0.000 0.840 38 V HN 0.738 nan 8.190 nan 0.000 0.505 39 F N -0.132 119.681 119.950 -0.229 0.000 2.556 39 F HA 0.727 5.252 4.527 -0.004 0.000 0.314 39 F C -0.214 175.476 175.800 -0.185 0.000 1.106 39 F CA -0.654 57.250 58.000 -0.160 0.000 0.911 39 F CB 1.846 40.778 39.000 -0.112 0.000 1.190 39 F HN 0.089 nan 8.300 nan 0.000 0.448 40 E N 1.635 121.811 120.200 -0.041 0.000 2.413 40 E HA 0.379 4.727 4.350 -0.004 0.000 0.277 40 E C -1.508 174.831 176.600 -0.434 0.000 0.958 40 E CA -1.013 55.223 56.400 -0.273 0.000 0.779 40 E CB 2.900 32.407 29.700 -0.321 0.000 1.278 40 E HN 0.527 nan 8.360 nan 0.000 0.456 41 N N 1.078 119.356 118.700 -0.703 0.000 2.284 41 N HA 0.459 5.196 4.740 -0.004 0.000 0.300 41 N C -1.138 173.877 175.510 -0.826 0.000 1.047 41 N CA -0.252 52.369 53.050 -0.716 0.000 0.821 41 N CB 1.612 39.645 38.487 -0.756 0.000 1.337 41 N HN 0.303 nan 8.380 nan 0.000 0.482 42 Y N -0.357 119.835 120.300 -0.180 0.000 2.698 42 Y HA 0.650 5.198 4.550 -0.004 0.000 0.332 42 Y C 0.005 175.847 175.900 -0.097 0.000 1.119 42 Y CA -0.861 57.166 58.100 -0.121 0.000 1.109 42 Y CB 1.379 39.783 38.460 -0.094 0.000 1.308 42 Y HN 0.060 nan 8.280 nan 0.000 0.499 43 V N 0.302 120.277 119.914 0.102 0.000 2.971 43 V HA 0.913 5.031 4.120 -0.004 0.000 0.309 43 V C -1.070 175.025 176.094 0.001 0.000 1.130 43 V CA -0.991 61.331 62.300 0.036 0.000 0.964 43 V CB 1.690 33.517 31.823 0.007 0.000 1.029 43 V HN 0.881 nan 8.190 nan 0.000 0.427 44 A N 1.849 124.658 122.820 -0.018 0.000 2.488 44 A HA 0.776 5.094 4.320 -0.004 0.000 0.298 44 A C -1.494 176.068 177.584 -0.036 0.000 1.044 44 A CA -0.619 51.377 52.037 -0.069 0.000 0.693 44 A CB 1.457 20.356 19.000 -0.168 0.000 1.272 44 A HN 0.726 nan 8.150 nan 0.000 0.402 45 D N 1.338 121.715 120.400 -0.038 0.000 2.177 45 D HA 0.584 5.222 4.640 -0.004 0.000 0.247 45 D C -0.736 175.552 176.300 -0.020 0.000 1.063 45 D CA 0.362 54.352 54.000 -0.018 0.000 0.867 45 D CB 2.143 42.934 40.800 -0.015 0.000 1.168 45 D HN 0.545 nan 8.370 nan 0.000 0.445 46 I N 0.359 120.929 120.570 -0.000 0.000 2.894 46 I HA 0.250 4.418 4.170 -0.004 0.000 0.302 46 I C -1.392 174.735 176.117 0.016 0.000 1.188 46 I CA -0.770 60.535 61.300 0.009 0.000 1.014 46 I CB 2.212 40.231 38.000 0.031 0.000 1.242 46 I HN 0.265 nan 8.210 nan 0.000 0.430 47 E N 6.245 126.455 120.200 0.017 0.000 2.246 47 E HA 0.591 4.939 4.350 -0.004 0.000 0.266 47 E C -1.394 175.220 176.600 0.023 0.000 0.880 47 E CA -0.837 55.574 56.400 0.018 0.000 0.762 47 E CB 2.531 32.239 29.700 0.013 0.000 1.180 47 E HN 0.376 nan 8.360 nan 0.000 0.416 48 V N -0.559 119.370 119.914 0.024 0.000 2.789 48 V HA 0.486 4.603 4.120 -0.004 0.000 0.311 48 V C -0.075 176.034 176.094 0.024 0.000 1.073 48 V CA -0.735 61.582 62.300 0.027 0.000 0.921 48 V CB 1.542 33.385 31.823 0.032 0.000 1.009 48 V HN 0.788 nan 8.190 nan 0.000 0.426 49 D N 3.741 124.156 120.400 0.026 0.000 4.344 49 D HA -0.205 4.433 4.640 -0.004 0.000 0.144 49 D C 1.043 177.354 176.300 0.019 0.000 0.730 49 D CA 2.503 56.517 54.000 0.024 0.000 1.156 49 D CB -1.379 39.437 40.800 0.027 0.000 0.570 49 D HN 1.495 nan 8.370 nan 0.000 0.533 50 G N 0.619 109.429 108.800 0.017 0.000 4.773 50 G HA2 0.410 4.368 3.960 -0.004 0.000 0.269 50 G HA3 0.410 4.368 3.960 -0.004 0.000 0.269 50 G C -0.317 174.591 174.900 0.013 0.000 0.992 50 G CA -0.225 44.884 45.100 0.014 0.000 0.775 50 G HN 0.135 nan 8.290 nan 0.000 0.471 51 K N 0.759 121.168 120.400 0.015 0.000 2.292 51 K HA 0.388 4.706 4.320 -0.004 0.000 0.257 51 K C -0.567 176.042 176.600 0.014 0.000 0.940 51 K CA -0.525 55.770 56.287 0.014 0.000 0.811 51 K CB 2.296 34.805 32.500 0.014 0.000 1.120 51 K HN 0.093 nan 8.250 nan 0.000 0.428 52 Q N 2.321 122.128 119.800 0.012 0.000 2.303 52 Q HA 0.320 4.658 4.340 -0.004 0.000 0.257 52 Q C -0.928 175.080 176.000 0.014 0.000 0.941 52 Q CA -0.551 55.259 55.803 0.012 0.000 0.931 52 Q CB 1.626 30.369 28.738 0.009 0.000 1.215 52 Q HN 0.284 nan 8.270 nan 0.000 0.437 53 V N 2.771 122.696 119.914 0.017 0.000 2.628 53 V HA 0.276 4.393 4.120 -0.004 0.000 0.306 53 V C -0.426 175.682 176.094 0.024 0.000 1.045 53 V CA -0.778 61.535 62.300 0.022 0.000 0.905 53 V CB 1.921 33.760 31.823 0.027 0.000 0.997 53 V HN 0.720 nan 8.190 nan 0.000 0.436 54 E N 3.318 123.535 120.200 0.028 0.000 2.081 54 E HA 0.394 4.742 4.350 -0.004 0.000 0.276 54 E C -1.395 175.236 176.600 0.052 0.000 0.950 54 E CA -0.737 55.682 56.400 0.031 0.000 0.776 54 E CB 1.148 30.865 29.700 0.028 0.000 1.094 54 E HN 0.434 nan 8.360 nan 0.000 0.402 55 L N 3.886 125.145 121.223 0.059 0.000 2.281 55 L HA 0.378 4.716 4.340 -0.004 0.000 0.285 55 L C -0.303 176.638 176.870 0.118 0.000 1.074 55 L CA -0.105 54.794 54.840 0.098 0.000 0.817 55 L CB 1.052 43.178 42.059 0.110 0.000 1.168 55 L HN 0.621 nan 8.230 nan 0.000 0.434 56 A N 6.651 129.576 122.820 0.175 0.000 2.302 56 A HA 0.574 4.891 4.320 -0.004 0.000 0.295 56 A C -0.517 177.276 177.584 0.350 0.000 1.235 56 A CA -0.425 51.747 52.037 0.226 0.000 0.876 56 A CB -0.274 18.928 19.000 0.336 0.000 1.133 56 A HN 0.666 nan 8.150 nan 0.000 0.533 57 L N 2.722 124.089 121.223 0.240 0.000 2.262 57 L HA 0.327 4.664 4.340 -0.004 0.000 0.288 57 L C -1.119 175.916 176.870 0.276 0.000 1.035 57 L CA -0.347 54.680 54.840 0.312 0.000 0.820 57 L CB 0.653 42.871 42.059 0.266 0.000 1.204 57 L HN 0.722 nan 8.230 nan 0.000 0.424 58 W N 2.566 123.931 121.300 0.108 0.000 2.308 58 W HA 0.289 4.946 4.660 -0.005 0.000 0.311 58 W C 0.284 176.869 176.519 0.110 0.000 1.088 58 W CA -0.382 57.010 57.345 0.077 0.000 1.309 58 W CB 0.756 30.243 29.460 0.046 0.000 1.229 58 W HN 0.333 nan 8.180 nan 0.000 0.427 59 D N 2.049 122.600 120.400 0.251 0.000 2.210 59 D HA 0.454 5.092 4.640 -0.004 0.000 0.249 59 D C -0.095 176.309 176.300 0.172 0.000 1.062 59 D CA 0.103 54.220 54.000 0.196 0.000 0.891 59 D CB 1.280 42.206 40.800 0.211 0.000 1.186 59 D HN 0.300 nan 8.370 nan 0.000 0.432 60 T N -0.531 114.072 114.554 0.082 0.000 2.896 60 T HA 0.758 5.106 4.350 -0.004 0.000 0.297 60 T C -0.405 174.175 174.700 -0.200 0.000 1.108 60 T CA -1.015 61.100 62.100 0.025 0.000 1.004 60 T CB 1.343 70.355 68.868 0.240 0.000 1.159 60 T HN 0.376 nan 8.240 nan 0.000 0.499 61 A N 0.739 123.283 122.820 -0.459 0.000 2.401 61 A HA 0.620 4.937 4.320 -0.004 0.000 0.259 61 A C 1.497 179.086 177.584 0.008 0.000 1.103 61 A CA -0.093 51.748 52.037 -0.326 0.000 0.789 61 A CB -0.193 18.429 19.000 -0.631 0.000 1.035 61 A HN 1.302 nan 8.150 nan 0.000 0.491 62 G N 1.064 109.893 108.800 0.049 0.000 2.511 62 G HA2 0.140 4.097 3.960 -0.004 0.000 0.217 62 G HA3 0.140 4.097 3.960 -0.004 0.000 0.217 62 G C 0.599 175.718 174.900 0.365 0.000 1.133 62 G CA 0.329 45.562 45.100 0.223 0.000 0.792 62 G HN 0.732 nan 8.290 nan 0.000 0.539 63 Q N 0.402 120.357 119.800 0.258 0.000 2.373 63 Q HA 0.290 4.628 4.340 -0.004 0.000 0.255 63 Q C 1.083 177.220 176.000 0.228 0.000 0.980 63 Q CA -0.046 55.896 55.803 0.232 0.000 0.882 63 Q CB 1.083 29.946 28.738 0.209 0.000 1.249 63 Q HN 0.316 nan 8.270 nan 0.000 0.438 64 E N 1.420 121.699 120.200 0.131 0.000 2.333 64 E HA -0.188 4.160 4.350 -0.004 0.000 0.198 64 E C 0.307 176.927 176.600 0.033 0.000 1.007 64 E CA 0.691 57.130 56.400 0.065 0.000 0.845 64 E CB 0.184 29.893 29.700 0.015 0.000 0.766 64 E HN 0.608 nan 8.360 nan 0.000 0.507 65 D N 0.183 120.585 120.400 0.002 0.000 2.265 65 D HA -0.174 4.464 4.640 -0.004 0.000 0.208 65 D C 0.901 176.971 176.300 -0.383 0.000 0.977 65 D CA 1.195 55.086 54.000 -0.181 0.000 0.871 65 D CB -0.064 40.599 40.800 -0.228 0.000 0.925 65 D HN 0.375 nan 8.370 nan 0.000 0.485 66 Y N 0.619 120.957 120.300 0.064 0.000 2.507 66 Y HA 0.077 4.624 4.550 -0.005 0.000 0.254 66 Y C 1.385 177.375 175.900 0.151 0.000 1.171 66 Y CA -0.381 57.781 58.100 0.105 0.000 1.238 66 Y CB 0.478 38.959 38.460 0.034 0.000 1.148 66 Y HN -0.234 nan 8.280 nan 0.000 0.525 67 D N 0.234 120.737 120.400 0.172 0.000 2.158 67 D HA -0.160 4.478 4.640 -0.004 0.000 0.197 67 D C 1.971 178.349 176.300 0.131 0.000 0.995 67 D CA 1.141 55.231 54.000 0.149 0.000 0.846 67 D CB 0.144 40.989 40.800 0.075 0.000 0.941 67 D HN 0.188 nan 8.370 nan 0.000 0.456 68 R N -0.040 120.517 120.500 0.095 0.000 2.148 68 R HA 0.070 4.408 4.340 -0.004 0.000 0.223 68 R C 2.289 178.632 176.300 0.072 0.000 1.088 68 R CA 0.274 56.418 56.100 0.073 0.000 0.985 68 R CB -0.332 29.994 30.300 0.043 0.000 0.880 68 R HN 0.333 nan 8.270 nan 0.000 0.451 69 L N -0.629 120.688 121.223 0.156 0.000 2.298 69 L HA 0.137 4.475 4.340 -0.004 0.000 0.209 69 L C 2.583 179.448 176.870 -0.009 0.000 1.084 69 L CA 0.237 55.157 54.840 0.134 0.000 0.816 69 L CB -0.345 41.949 42.059 0.391 0.000 0.967 69 L HN 0.058 nan 8.230 nan 0.000 0.460 70 R N 0.958 121.559 120.500 0.169 0.000 2.103 70 R HA -0.170 4.167 4.340 -0.004 0.000 0.242 70 R C -0.517 175.489 176.300 -0.489 0.000 1.142 70 R CA 1.717 57.825 56.100 0.015 0.000 0.960 70 R CB -0.964 29.459 30.300 0.206 0.000 0.858 70 R HN 0.236 nan 8.270 nan 0.000 0.439 71 P HA -0.130 nan 4.420 nan 0.000 0.219 71 P C 0.748 177.716 177.300 -0.554 0.000 1.146 71 P CA 1.154 63.800 63.100 -0.757 0.000 0.808 71 P CB -0.060 30.970 31.700 -1.116 0.000 0.779 72 L N -1.685 119.283 121.223 -0.425 0.000 2.456 72 L HA -0.073 4.265 4.340 -0.004 0.000 0.224 72 L C 2.012 178.675 176.870 -0.345 0.000 1.148 72 L CA 1.015 55.663 54.840 -0.319 0.000 0.825 72 L CB -0.836 41.063 42.059 -0.267 0.000 0.937 72 L HN -0.040 nan 8.230 nan 0.000 0.450 73 S N -1.511 113.894 115.700 -0.491 0.000 2.496 73 S HA -0.012 4.455 4.470 -0.004 0.000 0.224 73 S C 1.585 175.906 174.600 -0.465 0.000 0.996 73 S CA 0.303 58.248 58.200 -0.426 0.000 0.927 73 S CB -0.070 62.917 63.200 -0.354 0.000 0.774 73 S HN 0.361 nan 8.310 nan 0.000 0.524 74 Y N 1.205 121.344 120.300 -0.269 0.000 2.420 74 Y HA 0.214 4.761 4.550 -0.004 0.000 0.292 74 Y C -1.807 173.966 175.900 -0.213 0.000 1.119 74 Y CA -1.507 56.466 58.100 -0.212 0.000 1.229 74 Y CB -1.927 36.468 38.460 -0.108 0.000 1.026 74 Y HN 0.133 nan 8.280 nan 0.000 0.554 75 P HA -0.015 nan 4.420 nan 0.000 0.264 75 P C -0.036 177.176 177.300 -0.146 0.000 1.183 75 P CA 0.996 64.049 63.100 -0.079 0.000 0.763 75 P CB 0.276 31.928 31.700 -0.080 0.000 0.807 76 D N -0.488 119.857 120.400 -0.092 0.000 2.945 76 D HA -0.132 4.506 4.640 -0.004 0.000 0.225 76 D C -0.408 175.816 176.300 -0.127 0.000 1.158 76 D CA 1.103 55.046 54.000 -0.095 0.000 0.805 76 D CB -1.887 38.861 40.800 -0.086 0.000 1.098 76 D HN 0.334 nan 8.370 nan 0.000 0.426 77 T N 0.590 115.068 114.554 -0.127 0.000 2.919 77 T HA 0.105 4.452 4.350 -0.004 0.000 0.302 77 T C 1.254 175.911 174.700 -0.071 0.000 1.031 77 T CA -0.180 61.844 62.100 -0.126 0.000 1.127 77 T CB 1.315 70.138 68.868 -0.075 0.000 0.952 77 T HN -0.020 nan 8.240 nan 0.000 0.540 78 D N 0.764 121.129 120.400 -0.059 0.000 2.379 78 D HA 0.182 4.820 4.640 -0.004 0.000 0.218 78 D C 0.398 176.666 176.300 -0.054 0.000 1.006 78 D CA 0.496 54.468 54.000 -0.046 0.000 0.893 78 D CB 0.717 41.497 40.800 -0.032 0.000 1.019 78 D HN 0.282 nan 8.370 nan 0.000 0.503 79 V N 0.961 120.849 119.914 -0.043 0.000 3.048 79 V HA 0.323 4.440 4.120 -0.004 0.000 0.303 79 V C -1.860 174.223 176.094 -0.018 0.000 1.214 79 V CA -0.818 61.449 62.300 -0.055 0.000 0.984 79 V CB 2.801 34.570 31.823 -0.090 0.000 1.054 79 V HN -0.166 nan 8.190 nan 0.000 0.430 80 I N 5.763 126.324 120.570 -0.015 0.000 2.493 80 I HA 0.463 4.630 4.170 -0.004 0.000 0.298 80 I C -0.561 175.550 176.117 -0.011 0.000 0.998 80 I CA -0.582 60.727 61.300 0.016 0.000 1.137 80 I CB 1.819 39.839 38.000 0.033 0.000 1.310 80 I HN 0.482 nan 8.210 nan 0.000 0.445 81 L N 6.459 127.670 121.223 -0.020 0.000 2.276 81 L HA 0.489 4.826 4.340 -0.004 0.000 0.286 81 L C -0.130 176.709 176.870 -0.052 0.000 1.024 81 L CA -0.209 54.589 54.840 -0.071 0.000 0.826 81 L CB 1.445 43.421 42.059 -0.138 0.000 1.211 81 L HN 0.503 nan 8.230 nan 0.000 0.422 82 M N 4.257 123.842 119.600 -0.026 0.000 2.066 82 M HA 0.420 4.897 4.480 -0.004 0.000 0.340 82 M C -1.288 175.000 176.300 -0.019 0.000 1.053 82 M CA -0.193 55.091 55.300 -0.026 0.000 0.983 82 M CB 0.930 33.576 32.600 0.076 0.000 1.520 82 M HN 0.629 nan 8.290 nan 0.000 0.428 83 C N 5.505 124.729 119.300 -0.127 0.000 2.435 83 C HA 0.824 5.281 4.460 -0.004 0.000 0.333 83 C C -0.346 174.658 174.990 0.023 0.000 1.202 83 C CA -0.647 58.306 59.018 -0.108 0.000 1.830 83 C CB 0.905 28.540 27.740 -0.175 0.000 2.326 83 C HN 0.889 nan 8.230 nan 0.000 0.507 84 F N -0.127 119.818 119.950 -0.009 0.000 2.664 84 F HA 0.814 5.339 4.527 -0.002 0.000 0.329 84 F C -0.326 175.499 175.800 0.042 0.000 1.090 84 F CA -0.930 57.092 58.000 0.037 0.000 0.978 84 F CB 1.035 40.089 39.000 0.089 0.000 1.378 84 F HN 0.418 nan 8.300 nan 0.000 0.495 85 S N 0.772 116.561 115.700 0.149 0.000 2.454 85 S HA 0.490 4.958 4.470 -0.004 0.000 0.306 85 S C 0.694 175.410 174.600 0.193 0.000 1.100 85 S CA -0.738 57.483 58.200 0.036 0.000 1.087 85 S CB 0.670 63.923 63.200 0.089 0.000 1.019 85 S HN 0.723 nan 8.310 nan 0.000 0.480 86 I N 2.826 123.436 120.570 0.066 0.000 2.567 86 I HA -0.113 4.055 4.170 -0.004 0.000 0.257 86 I C 1.882 178.099 176.117 0.167 0.000 1.184 86 I CA 1.068 62.482 61.300 0.191 0.000 1.451 86 I CB -0.110 37.947 38.000 0.096 0.000 1.089 86 I HN 0.735 nan 8.210 nan 0.000 0.441 87 D N -0.385 120.089 120.400 0.123 0.000 2.363 87 D HA -0.077 4.560 4.640 -0.004 0.000 0.226 87 D C 0.689 177.063 176.300 0.122 0.000 1.020 87 D CA 0.343 54.408 54.000 0.108 0.000 0.892 87 D CB 0.165 41.017 40.800 0.087 0.000 0.900 87 D HN 0.104 nan 8.370 nan 0.000 0.531 88 S N 0.714 116.512 115.700 0.164 0.000 2.383 88 S HA 0.325 4.793 4.470 -0.004 0.000 0.196 88 S C -2.121 172.578 174.600 0.165 0.000 1.364 88 S CA -1.165 57.129 58.200 0.156 0.000 1.212 88 S CB 1.498 64.792 63.200 0.156 0.000 1.171 88 S HN -0.195 nan 8.310 nan 0.000 0.456 89 P HA -0.101 nan 4.420 nan 0.000 0.219 89 P C 0.729 178.057 177.300 0.046 0.000 1.146 89 P CA 1.154 64.288 63.100 0.056 0.000 0.808 89 P CB 0.157 31.878 31.700 0.036 0.000 0.779 90 D N 0.030 120.474 120.400 0.072 0.000 2.097 90 D HA -0.137 4.500 4.640 -0.004 0.000 0.195 90 D C 2.235 178.598 176.300 0.105 0.000 0.989 90 D CA 1.971 56.015 54.000 0.073 0.000 0.827 90 D CB -0.825 40.022 40.800 0.077 0.000 0.966 90 D HN 0.260 nan 8.370 nan 0.000 0.456 91 S N 0.474 116.267 115.700 0.155 0.000 2.383 91 S HA -0.182 4.286 4.470 -0.004 0.000 0.229 91 S C 2.023 176.746 174.600 0.206 0.000 1.030 91 S CA 0.809 59.147 58.200 0.229 0.000 1.002 91 S CB -0.604 62.766 63.200 0.283 0.000 0.829 91 S HN 0.224 nan 8.310 nan 0.000 0.467 92 L N 1.955 123.210 121.223 0.053 0.000 2.056 92 L HA 0.078 4.416 4.340 -0.004 0.000 0.207 92 L C 2.560 179.373 176.870 -0.095 0.000 1.078 92 L CA 2.204 56.896 54.840 -0.247 0.000 0.749 92 L CB -0.888 40.855 42.059 -0.526 0.000 0.901 92 L HN 0.476 nan 8.230 nan 0.000 0.433 93 E N -0.808 119.377 120.200 -0.024 0.000 2.204 93 E HA -0.225 4.123 4.350 -0.004 0.000 0.195 93 E C 1.454 178.075 176.600 0.034 0.000 0.990 93 E CA 0.959 57.355 56.400 -0.006 0.000 0.821 93 E CB -0.007 29.695 29.700 0.002 0.000 0.750 93 E HN 0.554 nan 8.360 nan 0.000 0.477 94 N N 0.660 119.416 118.700 0.094 0.000 2.550 94 N HA -0.088 4.650 4.740 -0.004 0.000 0.186 94 N C 1.539 177.181 175.510 0.219 0.000 1.110 94 N CA 0.353 53.476 53.050 0.122 0.000 0.912 94 N CB 0.037 38.630 38.487 0.176 0.000 0.968 94 N HN 0.270 nan 8.380 nan 0.000 0.448 95 I N 2.024 122.738 120.570 0.240 0.000 2.076 95 I HA -0.188 3.980 4.170 -0.004 0.000 0.237 95 I C -0.537 175.676 176.117 0.161 0.000 1.059 95 I CA 1.645 63.105 61.300 0.267 0.000 1.317 95 I CB -2.268 35.823 38.000 0.151 0.000 1.037 95 I HN 0.065 nan 8.210 nan 0.000 0.398 96 P HA -0.112 nan 4.420 nan 0.000 0.222 96 P C 1.298 178.608 177.300 0.017 0.000 1.153 96 P CA 1.412 64.536 63.100 0.039 0.000 0.798 96 P CB -0.042 31.663 31.700 0.009 0.000 0.796 97 E N -0.793 119.407 120.200 0.000 0.000 2.299 97 E HA -0.036 4.312 4.350 -0.004 0.000 0.193 97 E C 2.024 178.572 176.600 -0.087 0.000 0.998 97 E CA 0.539 56.917 56.400 -0.036 0.000 0.851 97 E CB 0.187 29.866 29.700 -0.035 0.000 0.795 97 E HN 0.125 nan 8.360 nan 0.000 0.492 98 K N -0.518 119.802 120.400 -0.133 0.000 2.638 98 K HA 0.036 4.353 4.320 -0.004 0.000 0.207 98 K C 1.428 177.848 176.600 -0.301 0.000 1.429 98 K CA 0.063 56.151 56.287 -0.332 0.000 0.957 98 K CB -0.372 31.757 32.500 -0.619 0.000 1.733 98 K HN 0.026 nan 8.250 nan 0.000 0.474 99 W N 1.916 123.274 121.300 0.096 0.000 2.379 99 W HA -0.094 4.560 4.660 -0.010 0.000 0.307 99 W C 2.220 178.793 176.519 0.091 0.000 1.200 99 W CA 1.486 58.901 57.345 0.117 0.000 1.297 99 W CB -0.625 28.912 29.460 0.128 0.000 1.140 99 W HN 0.140 nan 8.180 nan 0.000 0.507 100 T N 0.446 115.151 114.554 0.252 0.000 2.708 100 T HA -0.141 4.206 4.350 -0.004 0.000 0.266 100 T C -0.672 174.086 174.700 0.096 0.000 1.037 100 T CA 1.715 63.908 62.100 0.155 0.000 1.146 100 T CB -1.654 67.281 68.868 0.111 0.000 0.865 100 T HN -0.057 nan 8.240 nan 0.000 0.435 101 P HA -0.078 nan 4.420 nan 0.000 0.215 101 P C 1.453 178.784 177.300 0.051 0.000 1.153 101 P CA 1.139 64.254 63.100 0.025 0.000 0.853 101 P CB -0.001 31.690 31.700 -0.014 0.000 0.788 102 E N -0.394 119.865 120.200 0.097 0.000 2.031 102 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 102 E C 1.820 178.542 176.600 0.203 0.000 0.994 102 E CA 1.322 57.852 56.400 0.216 0.000 0.800 102 E CB -0.436 29.456 29.700 0.319 0.000 0.752 102 E HN -0.089 nan 8.360 nan 0.000 0.447 103 V N 1.223 121.210 119.914 0.120 0.000 2.427 103 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 103 V C 2.249 178.305 176.094 -0.062 0.000 1.051 103 V CA 1.876 64.135 62.300 -0.068 0.000 1.048 103 V CB -0.400 31.432 31.823 0.015 0.000 0.666 103 V HN 0.233 nan 8.190 nan 0.000 0.456 104 K N -0.712 119.688 120.400 0.000 0.000 2.148 104 K HA -0.210 4.108 4.320 -0.004 0.000 0.204 104 K C 2.148 178.706 176.600 -0.069 0.000 1.050 104 K CA 1.637 57.910 56.287 -0.024 0.000 0.942 104 K CB -0.263 32.239 32.500 0.003 0.000 0.724 104 K HN 0.600 nan 8.250 nan 0.000 0.446 105 H N -0.118 118.846 119.070 -0.177 0.000 2.299 105 H HA -0.093 4.460 4.556 -0.004 0.000 0.302 105 H C 1.397 176.485 175.328 -0.401 0.000 1.078 105 H CA 1.873 57.714 56.048 -0.345 0.000 1.323 105 H CB -0.040 29.400 29.762 -0.537 0.000 1.381 105 H HN 0.055 nan 8.280 nan 0.000 0.498 106 F N -1.123 118.715 119.950 -0.186 0.000 2.664 106 F HA 0.174 4.698 4.527 -0.005 0.000 0.296 106 F C 0.958 176.621 175.800 -0.229 0.000 1.125 106 F CA 0.185 58.062 58.000 -0.204 0.000 1.444 106 F CB 0.362 39.327 39.000 -0.059 0.000 1.114 106 F HN 0.155 nan 8.300 nan 0.000 0.576 107 C N 1.843 121.082 119.300 -0.102 0.000 3.359 107 C HA 0.302 4.760 4.460 -0.004 0.000 0.194 107 C C -2.278 172.664 174.990 -0.080 0.000 1.659 107 C CA -1.577 57.383 59.018 -0.097 0.000 1.338 107 C CB -0.850 26.801 27.740 -0.149 0.000 2.109 107 C HN -0.034 nan 8.230 nan 0.000 0.518 108 P HA 0.117 nan 4.420 nan 0.000 0.267 108 P C 0.288 177.564 177.300 -0.040 0.000 1.205 108 P CA 1.168 64.228 63.100 -0.067 0.000 0.765 108 P CB 0.459 32.109 31.700 -0.084 0.000 0.828 109 N N -1.034 117.652 118.700 -0.022 0.000 2.936 109 N HA -0.117 4.621 4.740 -0.004 0.000 0.236 109 N C -0.299 175.209 175.510 -0.004 0.000 0.930 109 N CA 0.644 53.691 53.050 -0.006 0.000 0.966 109 N CB -1.963 36.519 38.487 -0.009 0.000 1.090 109 N HN 0.242 nan 8.380 nan 0.000 0.592 110 V N 3.025 122.930 119.914 -0.016 0.000 2.498 110 V HA 0.283 4.401 4.120 -0.004 0.000 0.279 110 V C -1.532 174.562 176.094 -0.002 0.000 1.048 110 V CA -1.011 61.277 62.300 -0.019 0.000 0.967 110 V CB 1.206 33.008 31.823 -0.035 0.000 0.988 110 V HN -0.012 nan 8.190 nan 0.000 0.473 111 P HA 0.299 nan 4.420 nan 0.000 0.271 111 P C -0.739 176.570 177.300 0.016 0.000 1.216 111 P CA 0.066 63.178 63.100 0.020 0.000 0.776 111 P CB 0.850 32.490 31.700 -0.099 0.000 0.881 112 I N 3.288 123.908 120.570 0.082 0.000 2.441 112 I HA 0.335 4.503 4.170 -0.004 0.000 0.295 112 I C 0.124 176.311 176.117 0.117 0.000 0.994 112 I CA -1.000 60.346 61.300 0.077 0.000 1.144 112 I CB 1.577 39.633 38.000 0.094 0.000 1.314 112 I HN 0.080 nan 8.210 nan 0.000 0.445 113 I N 6.374 126.984 120.570 0.065 0.000 2.362 113 I HA 0.263 4.430 4.170 -0.004 0.000 0.289 113 I C -0.320 175.845 176.117 0.079 0.000 0.994 113 I CA -0.772 60.575 61.300 0.078 0.000 1.158 113 I CB 1.314 39.300 38.000 -0.023 0.000 1.315 113 I HN 0.339 nan 8.210 nan 0.000 0.451 114 L N 8.573 129.896 121.223 0.166 0.000 2.313 114 L HA 0.394 4.732 4.340 -0.004 0.000 0.282 114 L C -0.422 176.545 176.870 0.160 0.000 1.092 114 L CA 0.188 55.181 54.840 0.255 0.000 0.831 114 L CB 0.918 43.224 42.059 0.412 0.000 1.159 114 L HN 0.314 nan 8.230 nan 0.000 0.442 115 V N 4.719 124.650 119.914 0.028 0.000 2.448 115 V HA 0.616 4.734 4.120 -0.004 0.000 0.295 115 V C 0.581 176.389 176.094 -0.477 0.000 1.025 115 V CA -0.492 61.671 62.300 -0.230 0.000 0.859 115 V CB 1.477 33.158 31.823 -0.237 0.000 0.988 115 V HN 0.884 nan 8.190 nan 0.000 0.431 116 G N 3.484 111.909 108.800 -0.623 0.000 2.404 116 G HA2 0.376 4.334 3.960 -0.004 0.000 0.316 116 G HA3 0.376 4.334 3.960 -0.004 0.000 0.316 116 G C -0.212 174.362 174.900 -0.542 0.000 1.074 116 G CA -0.408 44.086 45.100 -1.010 0.000 0.989 116 G HN 0.571 nan 8.290 nan 0.000 0.430 117 N N 1.074 119.484 118.700 -0.484 0.000 2.379 117 N HA 0.218 4.956 4.740 -0.004 0.000 0.260 117 N C 0.591 176.017 175.510 -0.139 0.000 1.254 117 N CA -0.245 52.665 53.050 -0.232 0.000 0.958 117 N CB 0.518 38.907 38.487 -0.163 0.000 1.208 117 N HN 0.568 nan 8.380 nan 0.000 0.532 118 K N -0.665 119.694 120.400 -0.068 0.000 3.077 118 K HA -0.247 4.071 4.320 -0.004 0.000 0.264 118 K C 0.623 177.206 176.600 -0.028 0.000 1.008 118 K CA 0.452 56.722 56.287 -0.027 0.000 0.740 118 K CB -0.889 31.616 32.500 0.008 0.000 1.273 118 K HN 0.544 nan 8.250 nan 0.000 0.477 119 K N 1.822 122.194 120.400 -0.046 0.000 2.211 119 K HA -0.186 4.132 4.320 -0.004 0.000 0.204 119 K C 1.567 178.158 176.600 -0.016 0.000 1.047 119 K CA 2.013 58.283 56.287 -0.028 0.000 0.935 119 K CB 0.040 32.515 32.500 -0.043 0.000 0.728 119 K HN 0.483 nan 8.250 nan 0.000 0.452 120 D N 0.508 120.890 120.400 -0.030 0.000 2.309 120 D HA -0.191 4.447 4.640 -0.004 0.000 0.212 120 D C 1.497 177.792 176.300 -0.010 0.000 0.968 120 D CA 0.758 54.740 54.000 -0.031 0.000 0.882 120 D CB -0.110 40.653 40.800 -0.061 0.000 0.918 120 D HN 0.331 nan 8.370 nan 0.000 0.503 121 L N -0.201 121.025 121.223 0.006 0.000 2.592 121 L HA 0.199 4.537 4.340 -0.004 0.000 0.227 121 L C 2.531 179.421 176.870 0.034 0.000 1.127 121 L CA -0.291 54.564 54.840 0.025 0.000 0.884 121 L CB -0.150 41.933 42.059 0.040 0.000 1.065 121 L HN -0.087 nan 8.230 nan 0.000 0.457 122 R N 1.159 121.678 120.500 0.030 0.000 2.073 122 R HA -0.092 4.245 4.340 -0.004 0.000 0.234 122 R C 1.210 177.529 176.300 0.031 0.000 1.134 122 R CA 1.466 57.590 56.100 0.040 0.000 0.952 122 R CB 0.074 30.399 30.300 0.042 0.000 0.850 122 R HN 0.257 nan 8.270 nan 0.000 0.433 123 N N 0.937 119.649 118.700 0.019 0.000 2.321 123 N HA -0.005 4.733 4.740 -0.004 0.000 0.242 123 N C -1.210 174.302 175.510 0.003 0.000 1.141 123 N CA 0.037 53.094 53.050 0.010 0.000 0.864 123 N CB 0.361 38.851 38.487 0.006 0.000 1.100 123 N HN 0.330 nan 8.380 nan 0.000 0.510 124 D N 0.854 121.261 120.400 0.011 0.000 2.277 124 D HA 0.041 4.678 4.640 -0.004 0.000 0.249 124 D C 0.757 177.058 176.300 0.000 0.000 1.134 124 D CA -0.086 53.919 54.000 0.009 0.000 0.863 124 D CB 1.821 42.640 40.800 0.031 0.000 1.143 124 D HN 0.105 nan 8.370 nan 0.000 0.458 125 E N 2.530 122.700 120.200 -0.050 0.000 2.033 125 E HA -0.257 4.091 4.350 -0.004 0.000 0.199 125 E C 1.511 178.070 176.600 -0.069 0.000 1.011 125 E CA 1.215 57.554 56.400 -0.101 0.000 0.815 125 E CB 0.120 29.684 29.700 -0.228 0.000 0.755 125 E HN 0.563 nan 8.360 nan 0.000 0.451 126 H N -0.780 118.297 119.070 0.012 0.000 2.353 126 H HA -0.131 4.422 4.556 -0.005 0.000 0.298 126 H C 2.482 177.822 175.328 0.020 0.000 1.103 126 H CA 1.937 57.994 56.048 0.015 0.000 1.293 126 H CB -0.705 29.065 29.762 0.013 0.000 1.372 126 H HN 0.323 nan 8.280 nan 0.000 0.501 127 T N -0.108 114.531 114.554 0.141 0.000 2.942 127 T HA -0.056 4.292 4.350 -0.004 0.000 0.265 127 T C 2.123 176.867 174.700 0.073 0.000 1.062 127 T CA 0.650 62.808 62.100 0.097 0.000 1.139 127 T CB 0.227 69.145 68.868 0.082 0.000 0.883 127 T HN 0.254 nan 8.240 nan 0.000 0.468 128 R N 0.106 120.640 120.500 0.056 0.000 2.081 128 R HA 0.073 4.411 4.340 -0.004 0.000 0.235 128 R C 2.878 179.204 176.300 0.044 0.000 1.131 128 R CA 1.357 57.482 56.100 0.041 0.000 0.960 128 R CB -0.277 30.038 30.300 0.024 0.000 0.856 128 R HN 0.367 nan 8.270 nan 0.000 0.436 129 R N 0.916 121.448 120.500 0.053 0.000 2.082 129 R HA -0.161 4.177 4.340 -0.004 0.000 0.234 129 R C 2.156 178.493 176.300 0.062 0.000 1.136 129 R CA 1.668 57.805 56.100 0.061 0.000 0.935 129 R CB -0.097 30.261 30.300 0.096 0.000 0.842 129 R HN 0.236 nan 8.270 nan 0.000 0.430 130 E N 0.206 120.451 120.200 0.075 0.000 2.085 130 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 130 E C 2.071 178.701 176.600 0.051 0.000 0.994 130 E CA 1.409 57.846 56.400 0.060 0.000 0.801 130 E CB -0.052 29.685 29.700 0.062 0.000 0.743 130 E HN 0.352 nan 8.360 nan 0.000 0.453 131 L N 0.073 121.328 121.223 0.053 0.000 2.093 131 L HA -0.124 4.213 4.340 -0.004 0.000 0.208 131 L C 2.595 179.489 176.870 0.039 0.000 1.085 131 L CA 0.826 55.695 54.840 0.047 0.000 0.755 131 L CB -0.432 41.658 42.059 0.052 0.000 0.904 131 L HN 0.104 nan 8.230 nan 0.000 0.435 132 A N 0.146 122.988 122.820 0.037 0.000 1.940 132 A HA -0.251 4.067 4.320 -0.004 0.000 0.219 132 A C 2.233 179.833 177.584 0.028 0.000 1.176 132 A CA 1.758 53.813 52.037 0.030 0.000 0.631 132 A CB -0.362 18.654 19.000 0.028 0.000 0.814 132 A HN 0.195 nan 8.150 nan 0.000 0.446 133 K N -0.581 119.837 120.400 0.031 0.000 2.074 133 K HA -0.065 4.252 4.320 -0.004 0.000 0.209 133 K C 1.557 178.172 176.600 0.025 0.000 1.048 133 K CA 1.849 58.153 56.287 0.027 0.000 0.926 133 K CB -0.306 32.212 32.500 0.029 0.000 0.713 133 K HN 0.593 nan 8.250 nan 0.000 0.444 134 M N 0.133 119.749 119.600 0.028 0.000 2.453 134 M HA 0.101 4.579 4.480 -0.004 0.000 0.239 134 M C -0.612 175.702 176.300 0.023 0.000 1.151 134 M CA 0.016 55.331 55.300 0.026 0.000 0.989 134 M CB 0.432 33.050 32.600 0.030 0.000 1.548 134 M HN -0.123 nan 8.290 nan 0.000 0.479 135 K N 0.415 120.828 120.400 0.022 0.000 3.167 135 K HA -0.149 4.169 4.320 -0.004 0.000 0.272 135 K C -0.671 175.942 176.600 0.021 0.000 1.137 135 K CA 0.722 57.021 56.287 0.019 0.000 0.800 135 K CB -2.246 30.263 32.500 0.015 0.000 1.253 135 K HN 0.517 nan 8.250 nan 0.000 0.497 136 Q N -0.595 119.221 119.800 0.026 0.000 2.572 136 Q HA 0.687 5.025 4.340 -0.004 0.000 0.284 136 Q C -0.668 175.352 176.000 0.033 0.000 1.091 136 Q CA -1.124 54.696 55.803 0.030 0.000 0.840 136 Q CB 2.443 31.202 28.738 0.036 0.000 1.433 136 Q HN 0.235 nan 8.270 nan 0.000 0.471 137 E N -0.145 120.077 120.200 0.037 0.000 2.433 137 E HA 0.386 4.734 4.350 -0.004 0.000 0.278 137 E C -2.676 173.956 176.600 0.054 0.000 0.976 137 E CA -2.052 54.373 56.400 0.041 0.000 0.793 137 E CB 2.310 32.031 29.700 0.034 0.000 1.311 137 E HN 0.281 nan 8.360 nan 0.000 0.460 138 P HA -0.003 nan 4.420 nan 0.000 0.268 138 P C -0.833 176.521 177.300 0.091 0.000 1.208 138 P CA -0.227 62.922 63.100 0.082 0.000 0.777 138 P CB 0.413 32.158 31.700 0.075 0.000 0.875 139 V N 3.177 123.172 119.914 0.135 0.000 2.585 139 V HA -0.018 4.100 4.120 -0.004 0.000 0.296 139 V C 0.909 177.084 176.094 0.135 0.000 1.035 139 V CA 0.352 62.738 62.300 0.144 0.000 1.084 139 V CB -0.290 31.696 31.823 0.272 0.000 0.953 139 V HN 0.455 nan 8.190 nan 0.000 0.483 140 K N 6.104 126.557 120.400 0.089 0.000 2.144 140 K HA 0.277 4.595 4.320 -0.004 0.000 0.270 140 K C -1.690 174.972 176.600 0.103 0.000 1.005 140 K CA -1.543 54.792 56.287 0.081 0.000 0.932 140 K CB 0.725 33.250 32.500 0.042 0.000 1.021 140 K HN 0.298 nan 8.250 nan 0.000 0.462 141 P HA -0.229 nan 4.420 nan 0.000 0.216 141 P C 0.936 178.267 177.300 0.051 0.000 1.154 141 P CA 1.335 64.535 63.100 0.166 0.000 0.865 141 P CB 0.228 32.019 31.700 0.151 0.000 0.789 142 E N -0.421 119.786 120.200 0.011 0.000 2.204 142 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 142 E C 1.717 178.256 176.600 -0.101 0.000 0.989 142 E CA 0.879 57.254 56.400 -0.041 0.000 0.824 142 E CB -0.039 29.646 29.700 -0.024 0.000 0.756 142 E HN 0.372 nan 8.360 nan 0.000 0.477 143 E N -0.680 119.470 120.200 -0.083 0.000 2.107 143 E HA -0.081 4.266 4.350 -0.004 0.000 0.191 143 E C 2.010 178.475 176.600 -0.225 0.000 0.982 143 E CA 0.782 57.110 56.400 -0.120 0.000 0.809 143 E CB -0.148 29.505 29.700 -0.079 0.000 0.756 143 E HN 0.270 nan 8.360 nan 0.000 0.459 144 G N 1.343 109.987 108.800 -0.259 0.000 2.421 144 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.216 144 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.216 144 G C 1.570 175.858 174.900 -1.019 0.000 1.171 144 G CA 0.904 45.672 45.100 -0.553 0.000 0.775 144 G HN 0.095 nan 8.290 nan 0.000 0.543 145 R N 0.266 120.216 120.500 -0.917 0.000 2.096 145 R HA -0.115 4.222 4.340 -0.004 0.000 0.240 145 R C 2.174 178.305 176.300 -0.283 0.000 1.139 145 R CA 1.986 57.760 56.100 -0.542 0.000 0.952 145 R CB -0.308 29.862 30.300 -0.217 0.000 0.854 145 R HN 0.225 nan 8.270 nan 0.000 0.436 146 D N -0.123 120.141 120.400 -0.225 0.000 2.117 146 D HA -0.191 4.447 4.640 -0.004 0.000 0.197 146 D C 1.720 177.944 176.300 -0.128 0.000 0.987 146 D CA 1.374 55.291 54.000 -0.138 0.000 0.829 146 D CB -0.159 40.574 40.800 -0.112 0.000 0.961 146 D HN 0.209 nan 8.370 nan 0.000 0.460 147 M N 0.803 120.298 119.600 -0.174 0.000 2.132 147 M HA -0.001 4.477 4.480 -0.004 0.000 0.263 147 M C 1.904 178.165 176.300 -0.064 0.000 1.065 147 M CA 1.338 56.562 55.300 -0.127 0.000 1.122 147 M CB -0.421 32.068 32.600 -0.185 0.000 1.365 147 M HN -0.032 nan 8.290 nan 0.000 0.411 148 A N 0.394 123.172 122.820 -0.070 0.000 1.908 148 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 148 A C 2.011 179.604 177.584 0.015 0.000 1.181 148 A CA 2.173 54.229 52.037 0.031 0.000 0.627 148 A CB -1.082 17.975 19.000 0.095 0.000 0.818 148 A HN 0.646 nan 8.150 nan 0.000 0.445 149 N N -0.511 118.174 118.700 -0.025 0.000 2.084 149 N HA -0.164 4.573 4.740 -0.004 0.000 0.190 149 N C 1.876 177.378 175.510 -0.014 0.000 1.030 149 N CA 1.498 54.536 53.050 -0.020 0.000 0.849 149 N CB -0.533 37.933 38.487 -0.036 0.000 1.012 149 N HN 0.656 nan 8.380 nan 0.000 0.423 150 R N 1.459 121.946 120.500 -0.023 0.000 2.103 150 R HA -0.095 4.242 4.340 -0.004 0.000 0.242 150 R C 1.981 178.282 176.300 0.001 0.000 1.142 150 R CA 1.415 57.505 56.100 -0.016 0.000 0.960 150 R CB -0.295 29.989 30.300 -0.027 0.000 0.858 150 R HN 0.405 nan 8.270 nan 0.000 0.439 151 I N -2.760 117.820 120.570 0.015 0.000 3.793 151 I HA 0.335 4.502 4.170 -0.004 0.000 0.315 151 I C 0.658 176.799 176.117 0.040 0.000 1.275 151 I CA 0.587 61.907 61.300 0.034 0.000 1.214 151 I CB 0.320 38.355 38.000 0.057 0.000 1.018 151 I HN 0.306 nan 8.210 nan 0.000 0.439 152 G N 1.910 110.729 108.800 0.033 0.000 2.225 152 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.264 152 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.264 152 G C 0.383 175.320 174.900 0.062 0.000 1.060 152 G CA 0.101 45.222 45.100 0.035 0.000 0.833 152 G HN 0.964 nan 8.290 nan 0.000 0.498 153 A N -0.823 122.045 122.820 0.080 0.000 2.406 153 A HA 0.634 4.951 4.320 -0.004 0.000 0.243 153 A C 1.078 178.750 177.584 0.145 0.000 1.082 153 A CA 0.754 52.868 52.037 0.129 0.000 0.786 153 A CB 0.291 19.381 19.000 0.150 0.000 1.029 153 A HN 1.192 nan 8.150 nan 0.000 0.495 154 F N 1.150 121.123 119.950 0.039 0.000 2.186 154 F HA 0.264 4.788 4.527 -0.005 0.000 0.299 154 F C 1.157 176.982 175.800 0.041 0.000 1.090 154 F CA 1.813 59.832 58.000 0.031 0.000 1.307 154 F CB -0.013 38.999 39.000 0.020 0.000 1.019 154 F HN 0.765 nan 8.300 nan 0.000 0.489 155 G N -2.162 106.782 108.800 0.239 0.000 2.559 155 G HA2 0.360 4.317 3.960 -0.004 0.000 0.291 155 G HA3 0.360 4.317 3.960 -0.004 0.000 0.291 155 G C -2.500 172.540 174.900 0.233 0.000 1.424 155 G CA -0.575 44.629 45.100 0.173 0.000 0.786 155 G HN 0.026 nan 8.290 nan 0.000 0.485 156 Y N 0.734 121.074 120.300 0.066 0.000 2.425 156 Y HA 0.837 5.393 4.550 0.011 0.000 0.344 156 Y C -0.714 175.212 175.900 0.044 0.000 0.969 156 Y CA -1.410 56.731 58.100 0.068 0.000 1.052 156 Y CB 1.883 40.386 38.460 0.072 0.000 1.215 156 Y HN 0.485 nan 8.280 nan 0.000 0.451 157 M N 4.652 123.837 119.600 -0.692 0.000 2.484 157 M HA 0.375 4.852 4.480 -0.004 0.000 0.289 157 M C -1.275 174.564 176.300 -0.769 0.000 1.206 157 M CA -0.657 54.299 55.300 -0.573 0.000 0.892 157 M CB 2.493 34.923 32.600 -0.282 0.000 1.712 157 M HN 0.700 nan 8.290 nan 0.000 0.462 158 E N 1.215 121.116 120.200 -0.499 0.000 2.221 158 E HA 0.745 5.093 4.350 -0.004 0.000 0.268 158 E C -0.923 175.554 176.600 -0.206 0.000 0.933 158 E CA -0.665 55.532 56.400 -0.339 0.000 0.809 158 E CB 2.577 32.166 29.700 -0.186 0.000 1.190 158 E HN 0.884 nan 8.360 nan 0.000 0.406 159 C N -0.679 118.517 119.300 -0.174 0.000 3.321 159 C HA 0.778 5.236 4.460 -0.004 0.000 0.329 159 C C -0.758 174.180 174.990 -0.086 0.000 1.394 159 C CA -0.914 58.038 59.018 -0.109 0.000 1.291 159 C CB 1.322 29.005 27.740 -0.096 0.000 1.606 159 C HN 0.595 nan 8.230 nan 0.000 0.463 160 S N -0.006 115.659 115.700 -0.059 0.000 2.756 160 S HA 0.637 5.105 4.470 -0.004 0.000 0.303 160 S C 0.715 175.291 174.600 -0.041 0.000 1.135 160 S CA 0.323 58.487 58.200 -0.059 0.000 1.066 160 S CB 1.223 64.377 63.200 -0.076 0.000 1.008 160 S HN 1.937 nan 8.310 nan 0.000 0.482 161 A N 5.165 127.992 122.820 0.011 0.000 1.933 161 A HA -0.045 4.273 4.320 -0.004 0.000 0.218 161 A C 2.050 179.592 177.584 -0.069 0.000 1.175 161 A CA 1.488 53.586 52.037 0.100 0.000 0.628 161 A CB -0.464 18.716 19.000 0.301 0.000 0.814 161 A HN 0.803 nan 8.150 nan 0.000 0.444 162 K N -1.073 119.097 120.400 -0.383 0.000 2.097 162 K HA -0.119 4.199 4.320 -0.004 0.000 0.206 162 K C 1.603 177.934 176.600 -0.448 0.000 1.049 162 K CA 1.793 57.521 56.287 -0.931 0.000 0.933 162 K CB -0.161 31.832 32.500 -0.845 0.000 0.717 162 K HN 0.435 nan 8.250 nan 0.000 0.442 163 T N 0.122 114.532 114.554 -0.241 0.000 3.044 163 T HA 0.091 4.439 4.350 -0.004 0.000 0.255 163 T C 0.163 174.812 174.700 -0.086 0.000 1.073 163 T CA 0.560 62.575 62.100 -0.141 0.000 1.125 163 T CB 0.172 68.978 68.868 -0.104 0.000 0.908 163 T HN 0.307 nan 8.240 nan 0.000 0.480 164 K N 0.217 120.576 120.400 -0.067 0.000 3.583 164 K HA -0.147 4.171 4.320 -0.004 0.000 0.287 164 K C -0.321 176.268 176.600 -0.018 0.000 1.269 164 K CA 0.820 57.093 56.287 -0.023 0.000 0.998 164 K CB -1.440 31.051 32.500 -0.015 0.000 1.284 164 K HN 0.331 nan 8.250 nan 0.000 0.472 165 D N 0.801 121.181 120.400 -0.033 0.000 2.487 165 D HA 0.238 4.876 4.640 -0.004 0.000 0.243 165 D C 1.365 177.649 176.300 -0.027 0.000 1.154 165 D CA 2.316 56.299 54.000 -0.028 0.000 0.876 165 D CB 0.450 41.229 40.800 -0.035 0.000 1.161 165 D HN 0.392 nan 8.370 nan 0.000 0.478 166 G N 2.190 110.979 108.800 -0.019 0.000 2.212 166 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.266 166 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.266 166 G C 1.307 176.204 174.900 -0.006 0.000 0.978 166 G CA 0.408 45.492 45.100 -0.027 0.000 0.632 166 G HN 0.515 nan 8.290 nan 0.000 0.537 167 V N 1.122 121.054 119.914 0.029 0.000 2.295 167 V HA -0.182 3.935 4.120 -0.004 0.000 0.246 167 V C 2.793 178.998 176.094 0.184 0.000 1.049 167 V CA 2.871 65.236 62.300 0.109 0.000 1.024 167 V CB -0.544 31.352 31.823 0.121 0.000 0.648 167 V HN 0.585 nan 8.190 nan 0.000 0.447 168 R N 0.185 120.754 120.500 0.116 0.000 2.091 168 R HA -0.235 4.103 4.340 -0.004 0.000 0.238 168 R C 2.261 178.630 176.300 0.114 0.000 1.136 168 R CA 2.111 58.284 56.100 0.121 0.000 0.959 168 R CB -0.158 30.177 30.300 0.058 0.000 0.856 168 R HN 0.547 nan 8.270 nan 0.000 0.437 169 E N -0.183 120.051 120.200 0.056 0.000 2.153 169 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 169 E C 1.932 178.525 176.600 -0.011 0.000 0.988 169 E CA 1.171 57.584 56.400 0.022 0.000 0.811 169 E CB -0.059 29.640 29.700 -0.002 0.000 0.746 169 E HN 0.113 nan 8.360 nan 0.000 0.466 170 V N 0.302 120.183 119.914 -0.055 0.000 2.233 170 V HA -0.268 3.850 4.120 -0.004 0.000 0.247 170 V C 1.816 177.752 176.094 -0.263 0.000 1.050 170 V CA 1.892 64.064 62.300 -0.214 0.000 1.010 170 V CB -0.518 31.097 31.823 -0.347 0.000 0.637 170 V HN 0.234 nan 8.190 nan 0.000 0.444 171 F N 0.211 120.147 119.950 -0.024 0.000 2.293 171 F HA -0.084 4.443 4.527 -0.001 0.000 0.300 171 F C 2.404 178.195 175.800 -0.015 0.000 1.086 171 F CA 1.413 59.402 58.000 -0.018 0.000 1.375 171 F CB -0.377 38.614 39.000 -0.016 0.000 1.045 171 F HN 0.208 nan 8.300 nan 0.000 0.516 172 E N -0.097 120.181 120.200 0.130 0.000 2.047 172 E HA -0.242 4.106 4.350 -0.004 0.000 0.191 172 E C 2.233 178.855 176.600 0.037 0.000 0.987 172 E CA 1.248 57.693 56.400 0.076 0.000 0.799 172 E CB -0.252 29.486 29.700 0.064 0.000 0.752 172 E HN 0.383 nan 8.360 nan 0.000 0.449 173 M N 0.711 120.323 119.600 0.019 0.000 2.080 173 M HA -0.188 4.290 4.480 -0.004 0.000 0.260 173 M C 2.301 178.563 176.300 -0.063 0.000 1.068 173 M CA 1.812 57.132 55.300 0.033 0.000 1.109 173 M CB -0.076 32.559 32.600 0.059 0.000 1.342 173 M HN 0.142 nan 8.290 nan 0.000 0.405 174 A N -0.378 122.381 122.820 -0.101 0.000 1.908 174 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 174 A C 2.049 179.558 177.584 -0.125 0.000 1.181 174 A CA 2.329 54.279 52.037 -0.146 0.000 0.627 174 A CB -1.268 17.643 19.000 -0.150 0.000 0.818 174 A HN 0.603 nan 8.150 nan 0.000 0.445 175 T N -0.306 114.223 114.554 -0.041 0.000 2.777 175 T HA -0.115 4.233 4.350 -0.004 0.000 0.266 175 T C 2.028 176.687 174.700 -0.069 0.000 1.040 175 T CA 1.387 63.474 62.100 -0.022 0.000 1.141 175 T CB -0.243 68.645 68.868 0.033 0.000 0.868 175 T HN 0.519 nan 8.240 nan 0.000 0.444 176 R N 1.124 121.585 120.500 -0.065 0.000 2.105 176 R HA -0.004 4.334 4.340 -0.004 0.000 0.239 176 R C 2.801 178.964 176.300 -0.228 0.000 1.135 176 R CA 1.306 57.369 56.100 -0.062 0.000 0.967 176 R CB -0.503 29.825 30.300 0.047 0.000 0.861 176 R HN 0.374 nan 8.270 nan 0.000 0.442 177 A N 1.477 123.973 122.820 -0.541 0.000 1.873 177 A HA -0.082 4.236 4.320 -0.004 0.000 0.215 177 A C 2.431 179.758 177.584 -0.428 0.000 1.186 177 A CA 1.560 53.002 52.037 -0.992 0.000 0.616 177 A CB -0.681 17.497 19.000 -1.370 0.000 0.823 177 A HN 0.376 nan 8.150 nan 0.000 0.442 178 A N -0.522 122.141 122.820 -0.263 0.000 1.986 178 A HA 0.077 4.395 4.320 -0.004 0.000 0.220 178 A C 1.356 178.888 177.584 -0.088 0.000 1.171 178 A CA 0.971 52.928 52.037 -0.134 0.000 0.640 178 A CB -0.588 18.367 19.000 -0.074 0.000 0.811 178 A HN 0.479 nan 8.150 nan 0.000 0.451 179 L N 0.000 121.174 121.223 -0.081 0.000 2.949 179 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 179 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 179 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502