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 3mcj_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKKAVIGVVT ISDRASKGIY EDISGKAIID YLKDVIITPF EVEYRVIPDE DATA SEQUENCE RDLIEKTLIE LADEKGCSLI LTTGGTGPAP RDVTPEATEA VCEKMLPGFG DATA SEQUENCE ELMRQVSLKQ VPTAILSRQT AGIRGSCLIV NLPGKPQSIK VCLDAVMPAI DATA SEQUENCE PYCIDLIGGA YIDTDPNKVK AFRPKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.620 176.600 0.034 0.000 1.382 3 E CA 0.000 56.413 56.400 0.022 0.000 0.976 3 E CB 0.000 29.713 29.700 0.022 0.000 0.812 4 K N 1.884 122.310 120.400 0.044 0.000 2.322 4 K HA 0.193 4.513 4.320 -0.001 0.000 0.283 4 K C -0.539 176.099 176.600 0.064 0.000 1.042 4 K CA -0.352 55.964 56.287 0.048 0.000 0.958 4 K CB 0.491 33.020 32.500 0.048 0.000 0.984 4 K HN 0.091 nan 8.250 nan 0.000 0.473 5 K N 1.499 121.933 120.400 0.058 0.000 2.326 5 K HA 0.152 4.471 4.320 -0.001 0.000 0.275 5 K C -0.306 176.344 176.600 0.083 0.000 1.018 5 K CA -0.177 56.152 56.287 0.070 0.000 0.962 5 K CB 1.065 33.598 32.500 0.055 0.000 0.953 5 K HN 0.591 nan 8.250 nan 0.000 0.475 6 A N 2.668 125.555 122.820 0.112 0.000 2.302 6 A HA 0.442 4.762 4.320 -0.001 0.000 0.295 6 A C -0.623 177.054 177.584 0.154 0.000 1.235 6 A CA -0.610 51.502 52.037 0.124 0.000 0.876 6 A CB 0.120 19.206 19.000 0.144 0.000 1.133 6 A HN 0.404 nan 8.150 nan 0.000 0.533 7 V N 4.638 124.621 119.914 0.115 0.000 2.540 7 V HA 0.438 4.558 4.120 -0.001 0.000 0.302 7 V C -0.257 175.903 176.094 0.111 0.000 1.035 7 V CA -0.267 62.108 62.300 0.126 0.000 0.873 7 V CB 1.560 33.433 31.823 0.082 0.000 0.992 7 V HN 0.766 nan 8.190 nan 0.000 0.428 8 I N 3.449 124.111 120.570 0.154 0.000 2.406 8 I HA 0.599 4.768 4.170 -0.001 0.000 0.290 8 I C 0.738 176.922 176.117 0.111 0.000 0.999 8 I CA -0.376 60.988 61.300 0.106 0.000 1.124 8 I CB 1.985 40.034 38.000 0.081 0.000 1.289 8 I HN 0.733 nan 8.210 nan 0.000 0.441 9 G N 5.157 114.001 108.800 0.074 0.000 2.377 9 G HA2 0.576 4.535 3.960 -0.001 0.000 0.299 9 G HA3 0.576 4.535 3.960 -0.001 0.000 0.299 9 G C -0.895 174.058 174.900 0.087 0.000 1.150 9 G CA -0.274 44.872 45.100 0.077 0.000 0.847 9 G HN 0.351 nan 8.290 nan 0.000 0.501 10 V N 2.279 122.268 119.914 0.126 0.000 2.488 10 V HA 0.340 4.460 4.120 -0.001 0.000 0.293 10 V C -0.525 175.662 176.094 0.155 0.000 1.027 10 V CA -0.591 61.803 62.300 0.157 0.000 0.862 10 V CB 1.716 33.670 31.823 0.217 0.000 1.008 10 V HN 0.561 nan 8.190 nan 0.000 0.428 11 V N 3.736 123.696 119.914 0.077 0.000 2.378 11 V HA 0.438 4.558 4.120 -0.001 0.000 0.288 11 V C 0.261 176.366 176.094 0.017 0.000 1.016 11 V CA -0.339 61.965 62.300 0.007 0.000 0.840 11 V CB 2.049 33.862 31.823 -0.017 0.000 0.994 11 V HN 0.851 nan 8.190 nan 0.000 0.431 12 T N 6.770 121.319 114.554 -0.008 0.000 2.733 12 T HA 0.582 4.932 4.350 -0.001 0.000 0.294 12 T C -0.070 174.617 174.700 -0.021 0.000 0.956 12 T CA 0.030 62.143 62.100 0.022 0.000 0.987 12 T CB 0.359 69.273 68.868 0.077 0.000 0.920 12 T HN 0.399 nan 8.240 nan 0.000 0.470 13 I N 3.273 123.839 120.570 -0.007 0.000 2.328 13 I HA 0.534 4.703 4.170 -0.001 0.000 0.287 13 I C 0.258 176.372 176.117 -0.005 0.000 1.012 13 I CA -0.328 60.963 61.300 -0.014 0.000 1.195 13 I CB 1.213 39.206 38.000 -0.012 0.000 1.350 13 I HN 0.540 nan 8.210 nan 0.000 0.464 14 S N 4.203 119.898 115.700 -0.008 0.000 2.582 14 S HA 0.176 4.646 4.470 -0.001 0.000 0.287 14 S C 0.096 174.695 174.600 -0.003 0.000 1.146 14 S CA -0.706 57.493 58.200 -0.000 0.000 0.941 14 S CB 1.256 64.461 63.200 0.009 0.000 1.115 14 S HN 0.616 nan 8.310 nan 0.000 0.458 15 D N 3.224 123.623 120.400 -0.001 0.000 2.117 15 D HA -0.073 4.567 4.640 -0.001 0.000 0.197 15 D C 1.964 178.266 176.300 0.003 0.000 0.987 15 D CA 1.071 55.070 54.000 -0.002 0.000 0.829 15 D CB 0.071 40.871 40.800 -0.000 0.000 0.961 15 D HN 0.499 nan 8.370 nan 0.000 0.460 16 R N 0.821 121.325 120.500 0.008 0.000 2.088 16 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 16 R C 2.351 178.661 176.300 0.017 0.000 1.136 16 R CA 1.304 57.412 56.100 0.013 0.000 0.926 16 R CB -0.772 29.539 30.300 0.018 0.000 0.837 16 R HN 0.114 nan 8.270 nan 0.000 0.429 17 A N 1.549 124.381 122.820 0.019 0.000 1.978 17 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 17 A C 2.327 179.917 177.584 0.010 0.000 1.170 17 A CA 2.083 54.135 52.037 0.024 0.000 0.636 17 A CB -0.655 18.362 19.000 0.029 0.000 0.810 17 A HN 0.546 nan 8.150 nan 0.000 0.448 18 S N -0.202 115.496 115.700 -0.003 0.000 2.420 18 S HA -0.170 4.300 4.470 -0.001 0.000 0.237 18 S C 1.513 176.108 174.600 -0.008 0.000 1.023 18 S CA 1.543 59.734 58.200 -0.016 0.000 0.991 18 S CB -0.248 62.940 63.200 -0.019 0.000 0.792 18 S HN 0.548 nan 8.310 nan 0.000 0.488 19 K N 1.464 121.866 120.400 0.003 0.000 2.374 19 K HA 0.377 4.697 4.320 -0.001 0.000 0.196 19 K C 0.747 177.358 176.600 0.018 0.000 1.023 19 K CA 0.578 56.870 56.287 0.008 0.000 1.103 19 K CB 0.617 33.122 32.500 0.008 0.000 0.848 19 K HN 0.557 nan 8.250 nan 0.000 0.528 20 G N 1.370 110.184 108.800 0.024 0.000 2.301 20 G HA2 0.166 4.126 3.960 -0.001 0.000 0.290 20 G HA3 0.166 4.126 3.960 -0.001 0.000 0.290 20 G C -1.821 173.111 174.900 0.053 0.000 1.669 20 G CA -0.935 44.189 45.100 0.040 0.000 0.945 20 G HN 0.085 nan 8.290 nan 0.000 0.710 21 I N 2.357 122.968 120.570 0.068 0.000 2.667 21 I HA 0.375 4.545 4.170 -0.001 0.000 0.288 21 I C 0.965 177.139 176.117 0.096 0.000 1.267 21 I CA -1.088 60.263 61.300 0.084 0.000 1.055 21 I CB 1.421 39.462 38.000 0.068 0.000 1.294 21 I HN 0.719 nan 8.210 nan 0.000 0.429 22 Y N 6.604 126.922 120.300 0.030 0.000 2.097 22 Y HA -0.036 4.513 4.550 -0.002 0.000 0.282 22 Y C 0.562 176.479 175.900 0.029 0.000 1.152 22 Y CA 1.883 59.999 58.100 0.026 0.000 1.136 22 Y CB 0.233 38.705 38.460 0.019 0.000 0.975 22 Y HN 0.608 nan 8.280 nan 0.000 0.498 23 E N 0.595 120.706 120.200 -0.148 0.000 2.281 23 E HA 0.083 4.433 4.350 -0.001 0.000 0.266 23 E C -1.675 174.903 176.600 -0.036 0.000 0.893 23 E CA -0.587 55.690 56.400 -0.204 0.000 0.798 23 E CB 0.751 30.330 29.700 -0.202 0.000 1.245 23 E HN 0.106 nan 8.360 nan 0.000 0.410 24 D N 5.879 126.266 120.400 -0.021 0.000 2.455 24 D HA 0.026 4.665 4.640 -0.001 0.000 0.234 24 D C 1.061 177.368 176.300 0.012 0.000 1.224 24 D CA -0.011 54.013 54.000 0.040 0.000 0.999 24 D CB 0.143 41.018 40.800 0.126 0.000 1.072 24 D HN 0.672 nan 8.370 nan 0.000 0.514 25 I N 2.312 122.894 120.570 0.020 0.000 2.226 25 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 25 I C 1.618 177.747 176.117 0.020 0.000 1.100 25 I CA 0.942 62.251 61.300 0.016 0.000 1.374 25 I CB 0.231 38.248 38.000 0.028 0.000 1.057 25 I HN 0.189 nan 8.210 nan 0.000 0.413 26 S N 0.823 116.542 115.700 0.033 0.000 2.356 26 S HA -0.108 4.361 4.470 -0.001 0.000 0.223 26 S C 1.932 176.557 174.600 0.042 0.000 1.032 26 S CA 1.320 59.541 58.200 0.035 0.000 1.005 26 S CB -0.895 62.330 63.200 0.040 0.000 0.867 26 S HN 0.733 nan 8.310 nan 0.000 0.449 27 G N 1.488 110.329 108.800 0.067 0.000 2.418 27 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 27 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 27 G C 1.317 176.200 174.900 -0.029 0.000 1.158 27 G CA 1.099 46.244 45.100 0.074 0.000 0.771 27 G HN 0.495 nan 8.290 nan 0.000 0.545 28 K N 0.555 120.923 120.400 -0.054 0.000 2.057 28 K HA 0.095 4.414 4.320 -0.001 0.000 0.206 28 K C 2.781 179.375 176.600 -0.010 0.000 1.050 28 K CA 1.214 57.460 56.287 -0.069 0.000 0.935 28 K CB -0.322 32.137 32.500 -0.068 0.000 0.715 28 K HN 0.186 nan 8.250 nan 0.000 0.439 29 A N 1.471 124.299 122.820 0.013 0.000 1.883 29 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 29 A C 2.098 179.727 177.584 0.075 0.000 1.186 29 A CA 1.722 53.784 52.037 0.042 0.000 0.624 29 A CB -0.650 18.369 19.000 0.031 0.000 0.822 29 A HN 0.362 nan 8.150 nan 0.000 0.444 30 I N -0.366 120.237 120.570 0.055 0.000 2.179 30 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 30 I C 2.302 178.492 176.117 0.123 0.000 1.088 30 I CA 1.463 62.809 61.300 0.076 0.000 1.357 30 I CB -0.360 37.671 38.000 0.051 0.000 1.051 30 I HN 0.298 nan 8.210 nan 0.000 0.409 31 I N 0.485 121.099 120.570 0.074 0.000 2.315 31 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 31 I C 2.022 178.200 176.117 0.103 0.000 1.117 31 I CA 1.164 62.514 61.300 0.083 0.000 1.404 31 I CB -0.520 37.476 38.000 -0.006 0.000 1.071 31 I HN 0.245 nan 8.210 nan 0.000 0.419 32 D N 0.328 120.775 120.400 0.078 0.000 2.097 32 D HA -0.233 4.407 4.640 -0.001 0.000 0.195 32 D C 1.924 178.280 176.300 0.095 0.000 0.989 32 D CA 1.386 55.428 54.000 0.070 0.000 0.827 32 D CB -0.410 40.422 40.800 0.054 0.000 0.966 32 D HN 0.333 nan 8.370 nan 0.000 0.456 33 Y N 1.567 121.880 120.300 0.021 0.000 2.081 33 Y HA -0.232 4.321 4.550 0.004 0.000 0.280 33 Y C 2.323 178.234 175.900 0.019 0.000 1.163 33 Y CA 1.528 59.637 58.100 0.015 0.000 1.135 33 Y CB -0.497 37.966 38.460 0.006 0.000 0.970 33 Y HN -0.088 nan 8.280 nan 0.000 0.498 34 L N -0.093 121.231 121.223 0.169 0.000 2.013 34 L HA -0.296 4.044 4.340 -0.001 0.000 0.212 34 L C 2.490 179.405 176.870 0.075 0.000 1.073 34 L CA 1.977 56.845 54.840 0.046 0.000 0.753 34 L CB -0.606 41.495 42.059 0.071 0.000 0.890 34 L HN 0.126 nan 8.230 nan 0.000 0.432 35 K N -0.098 120.428 120.400 0.211 0.000 2.097 35 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 35 K C 1.710 178.357 176.600 0.079 0.000 1.049 35 K CA 1.645 58.070 56.287 0.231 0.000 0.933 35 K CB -0.197 32.377 32.500 0.123 0.000 0.717 35 K HN 0.252 nan 8.250 nan 0.000 0.442 36 D N -0.704 119.677 120.400 -0.031 0.000 2.077 36 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 36 D C 1.700 177.918 176.300 -0.137 0.000 0.986 36 D CA 1.688 55.633 54.000 -0.093 0.000 0.829 36 D CB 0.071 40.785 40.800 -0.143 0.000 0.983 36 D HN 0.042 nan 8.370 nan 0.000 0.453 37 V N -0.668 119.084 119.914 -0.270 0.000 2.591 37 V HA 0.155 4.275 4.120 -0.001 0.000 0.249 37 V C 1.258 177.270 176.094 -0.137 0.000 1.053 37 V CA 0.362 62.510 62.300 -0.254 0.000 1.068 37 V CB -0.626 30.929 31.823 -0.446 0.000 0.689 37 V HN 0.094 nan 8.190 nan 0.000 0.462 38 I N 1.341 121.845 120.570 -0.110 0.000 2.441 38 I HA 0.224 4.394 4.170 -0.001 0.000 0.287 38 I C 0.994 177.146 176.117 0.058 0.000 1.049 38 I CA -0.140 61.119 61.300 -0.068 0.000 1.381 38 I CB 1.506 39.364 38.000 -0.237 0.000 1.409 38 I HN 0.324 nan 8.210 nan 0.000 0.523 39 I N 1.276 121.875 120.570 0.048 0.000 4.181 39 I HA 0.146 4.315 4.170 -0.001 0.000 0.331 39 I C 0.848 177.034 176.117 0.114 0.000 1.312 39 I CA -0.059 61.287 61.300 0.077 0.000 1.146 39 I CB -0.452 37.577 38.000 0.048 0.000 1.074 39 I HN 0.468 nan 8.210 nan 0.000 0.402 40 T N -0.453 114.181 114.554 0.133 0.000 2.922 40 T HA 0.613 4.963 4.350 -0.001 0.000 0.285 40 T C -2.558 172.293 174.700 0.251 0.000 1.005 40 T CA -1.741 60.462 62.100 0.171 0.000 1.061 40 T CB 0.620 69.579 68.868 0.152 0.000 1.007 40 T HN -0.080 nan 8.240 nan 0.000 0.502 41 P HA 0.427 nan 4.420 nan 0.000 0.268 41 P C -0.848 176.616 177.300 0.274 0.000 1.205 41 P CA -0.227 62.969 63.100 0.160 0.000 0.771 41 P CB 0.021 31.775 31.700 0.090 0.000 0.858 42 F N -0.681 119.281 119.950 0.021 0.000 2.744 42 F HA 0.625 5.152 4.527 -0.001 0.000 0.311 42 F C -1.388 174.422 175.800 0.017 0.000 1.144 42 F CA -1.040 56.972 58.000 0.020 0.000 0.938 42 F CB 1.289 40.299 39.000 0.016 0.000 1.292 42 F HN 0.041 nan 8.300 nan 0.000 0.444 43 E N 1.536 121.793 120.200 0.094 0.000 2.277 43 E HA 0.660 5.010 4.350 -0.001 0.000 0.266 43 E C -1.295 175.399 176.600 0.156 0.000 0.901 43 E CA -0.961 55.431 56.400 -0.013 0.000 0.782 43 E CB 2.869 32.573 29.700 0.007 0.000 1.228 43 E HN 0.570 nan 8.360 nan 0.000 0.424 44 V N 1.908 121.876 119.914 0.091 0.000 2.513 44 V HA 0.279 4.399 4.120 -0.001 0.000 0.299 44 V C -0.150 176.015 176.094 0.119 0.000 1.035 44 V CA -0.721 61.672 62.300 0.155 0.000 0.889 44 V CB 1.763 33.676 31.823 0.151 0.000 0.988 44 V HN 0.443 nan 8.190 nan 0.000 0.440 45 E N 3.546 123.826 120.200 0.132 0.000 2.102 45 E HA 0.281 4.631 4.350 -0.001 0.000 0.263 45 E C -1.478 175.221 176.600 0.166 0.000 0.894 45 E CA -0.482 55.988 56.400 0.117 0.000 0.746 45 E CB 1.921 31.667 29.700 0.077 0.000 1.129 45 E HN 0.614 nan 8.360 nan 0.000 0.416 46 Y N 3.872 124.187 120.300 0.024 0.000 2.330 46 Y HA 0.411 4.960 4.550 -0.001 0.000 0.336 46 Y C -0.582 175.325 175.900 0.011 0.000 1.036 46 Y CA -0.580 57.532 58.100 0.019 0.000 1.125 46 Y CB 0.771 39.241 38.460 0.017 0.000 1.194 46 Y HN 0.236 nan 8.280 nan 0.000 0.469 47 R N 4.754 124.974 120.500 -0.466 0.000 2.651 47 R HA 0.593 4.933 4.340 -0.001 0.000 0.278 47 R C -1.924 174.049 176.300 -0.545 0.000 1.010 47 R CA -1.077 54.756 56.100 -0.445 0.000 0.896 47 R CB 1.924 32.114 30.300 -0.184 0.000 1.211 47 R HN 0.519 nan 8.270 nan 0.000 0.456 48 V N 4.838 124.489 119.914 -0.437 0.000 2.376 48 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 48 V C 0.248 176.253 176.094 -0.149 0.000 1.015 48 V CA -0.649 61.484 62.300 -0.279 0.000 0.834 48 V CB 1.445 33.123 31.823 -0.241 0.000 1.001 48 V HN 0.667 nan 8.190 nan 0.000 0.428 49 I N 3.504 124.013 120.570 -0.101 0.000 3.002 49 I HA 0.822 4.991 4.170 -0.001 0.000 0.310 49 I C -2.707 173.386 176.117 -0.041 0.000 1.087 49 I CA -2.688 58.573 61.300 -0.065 0.000 1.017 49 I CB 2.886 40.851 38.000 -0.059 0.000 1.226 49 I HN 0.326 nan 8.210 nan 0.000 0.443 50 P HA 0.142 nan 4.420 nan 0.000 0.282 50 P C -0.981 176.310 177.300 -0.017 0.000 1.287 50 P CA -0.208 62.881 63.100 -0.019 0.000 0.792 50 P CB 0.680 32.371 31.700 -0.015 0.000 1.163 51 D N 1.236 121.629 120.400 -0.011 0.000 2.688 51 D HA 0.097 4.737 4.640 -0.001 0.000 0.228 51 D C -0.132 176.162 176.300 -0.010 0.000 1.116 51 D CA 0.658 54.653 54.000 -0.009 0.000 1.023 51 D CB 0.061 40.858 40.800 -0.006 0.000 1.100 51 D HN 0.194 nan 8.370 nan 0.000 0.487 52 E N 1.038 121.231 120.200 -0.012 0.000 2.220 52 E HA 0.107 4.457 4.350 -0.001 0.000 0.256 52 E C 0.945 177.538 176.600 -0.012 0.000 0.881 52 E CA -0.487 55.907 56.400 -0.011 0.000 0.766 52 E CB 2.231 31.924 29.700 -0.012 0.000 1.187 52 E HN 0.201 nan 8.360 nan 0.000 0.419 53 R N 2.321 122.815 120.500 -0.011 0.000 2.112 53 R HA -0.255 4.085 4.340 -0.001 0.000 0.242 53 R C 1.248 177.540 176.300 -0.013 0.000 1.137 53 R CA 2.453 58.546 56.100 -0.011 0.000 0.944 53 R CB 0.110 30.404 30.300 -0.010 0.000 0.857 53 R HN 0.349 nan 8.270 nan 0.000 0.435 54 D N -0.239 120.154 120.400 -0.012 0.000 2.144 54 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 54 D C 1.962 178.254 176.300 -0.014 0.000 0.984 54 D CA 1.044 55.037 54.000 -0.012 0.000 0.834 54 D CB 0.020 40.814 40.800 -0.010 0.000 0.955 54 D HN 0.293 nan 8.370 nan 0.000 0.465 55 L N -0.057 121.157 121.223 -0.015 0.000 2.093 55 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 55 L C 2.493 179.351 176.870 -0.021 0.000 1.085 55 L CA 0.636 55.465 54.840 -0.019 0.000 0.755 55 L CB -0.448 41.599 42.059 -0.020 0.000 0.904 55 L HN 0.114 nan 8.230 nan 0.000 0.435 56 I N 0.075 120.633 120.570 -0.021 0.000 2.179 56 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 56 I C 2.495 178.600 176.117 -0.021 0.000 1.088 56 I CA 1.355 62.642 61.300 -0.022 0.000 1.357 56 I CB -0.314 37.674 38.000 -0.020 0.000 1.051 56 I HN 0.271 nan 8.210 nan 0.000 0.409 57 E N 1.069 121.258 120.200 -0.018 0.000 2.058 57 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 57 E C 2.193 178.783 176.600 -0.017 0.000 0.997 57 E CA 1.370 57.760 56.400 -0.018 0.000 0.801 57 E CB -0.061 29.630 29.700 -0.015 0.000 0.746 57 E HN 0.427 nan 8.360 nan 0.000 0.450 58 K N -0.011 120.379 120.400 -0.017 0.000 2.097 58 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 58 K C 2.261 178.851 176.600 -0.017 0.000 1.049 58 K CA 1.461 57.739 56.287 -0.016 0.000 0.933 58 K CB -0.101 32.390 32.500 -0.015 0.000 0.717 58 K HN 0.058 nan 8.250 nan 0.000 0.442 59 T N 1.875 116.417 114.554 -0.021 0.000 2.737 59 T HA -0.063 4.286 4.350 -0.001 0.000 0.265 59 T C 1.840 176.528 174.700 -0.020 0.000 1.038 59 T CA 0.974 63.060 62.100 -0.024 0.000 1.144 59 T CB -0.144 68.704 68.868 -0.032 0.000 0.866 59 T HN 0.101 nan 8.240 nan 0.000 0.434 60 L N 0.316 121.527 121.223 -0.020 0.000 2.046 60 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 60 L C 2.474 179.335 176.870 -0.015 0.000 1.077 60 L CA 1.171 56.001 54.840 -0.018 0.000 0.747 60 L CB -0.623 41.422 42.059 -0.022 0.000 0.896 60 L HN 0.266 nan 8.230 nan 0.000 0.432 61 I N -0.307 120.253 120.570 -0.015 0.000 2.179 61 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 61 I C 2.716 178.827 176.117 -0.009 0.000 1.088 61 I CA 1.351 62.644 61.300 -0.013 0.000 1.357 61 I CB -0.333 37.660 38.000 -0.013 0.000 1.051 61 I HN 0.371 nan 8.210 nan 0.000 0.409 62 E N 1.458 121.653 120.200 -0.009 0.000 2.058 62 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 62 E C 2.396 178.995 176.600 -0.002 0.000 0.997 62 E CA 1.387 57.783 56.400 -0.006 0.000 0.801 62 E CB -0.045 29.649 29.700 -0.008 0.000 0.746 62 E HN 0.454 nan 8.360 nan 0.000 0.450 63 L N 0.298 121.520 121.223 -0.002 0.000 2.017 63 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 63 L C 2.740 179.614 176.870 0.006 0.000 1.073 63 L CA 1.306 56.149 54.840 0.005 0.000 0.745 63 L CB -0.514 41.549 42.059 0.006 0.000 0.894 63 L HN 0.205 nan 8.230 nan 0.000 0.432 64 A N -0.102 122.717 122.820 -0.001 0.000 1.854 64 A HA -0.188 4.132 4.320 -0.001 0.000 0.214 64 A C 1.882 179.465 177.584 -0.001 0.000 1.192 64 A CA 1.927 53.962 52.037 -0.003 0.000 0.611 64 A CB -0.478 18.515 19.000 -0.011 0.000 0.832 64 A HN 0.352 nan 8.150 nan 0.000 0.442 65 D N -0.526 119.872 120.400 -0.003 0.000 2.137 65 D HA -0.030 4.609 4.640 -0.001 0.000 0.202 65 D C 1.986 178.287 176.300 0.002 0.000 0.970 65 D CA 1.408 55.407 54.000 -0.001 0.000 0.837 65 D CB -0.227 40.570 40.800 -0.004 0.000 0.981 65 D HN 0.660 nan 8.370 nan 0.000 0.475 66 E N 0.026 120.227 120.200 0.002 0.000 2.099 66 E HA 0.035 4.385 4.350 -0.001 0.000 0.191 66 E C 1.657 178.263 176.600 0.009 0.000 0.962 66 E CA 0.386 56.789 56.400 0.005 0.000 0.826 66 E CB 0.253 29.955 29.700 0.003 0.000 0.788 66 E HN -0.038 nan 8.360 nan 0.000 0.461 67 K N 0.095 120.502 120.400 0.012 0.000 2.432 67 K HA 0.037 4.357 4.320 -0.001 0.000 0.196 67 K C 1.033 177.646 176.600 0.023 0.000 1.038 67 K CA 0.757 57.056 56.287 0.019 0.000 0.986 67 K CB 0.212 32.726 32.500 0.023 0.000 0.782 67 K HN 0.311 nan 8.250 nan 0.000 0.485 68 G N 1.841 110.652 108.800 0.018 0.000 2.221 68 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.265 68 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.265 68 G C 0.301 175.216 174.900 0.026 0.000 1.041 68 G CA 0.180 45.292 45.100 0.020 0.000 0.807 68 G HN 0.280 nan 8.290 nan 0.000 0.502 69 C N 0.085 119.400 119.300 0.024 0.000 2.662 69 C HA 0.488 4.948 4.460 -0.001 0.000 0.420 69 C C 2.013 177.013 174.990 0.016 0.000 1.314 69 C CA 0.519 59.554 59.018 0.028 0.000 1.963 69 C CB 1.233 28.989 27.740 0.026 0.000 2.686 69 C HN 0.566 nan 8.230 nan 0.000 0.609 70 S N 0.563 116.272 115.700 0.016 0.000 2.502 70 S HA 0.221 4.691 4.470 -0.001 0.000 0.215 70 S C -0.090 174.502 174.600 -0.013 0.000 1.009 70 S CA 0.070 58.270 58.200 0.001 0.000 0.908 70 S CB -0.016 63.188 63.200 0.006 0.000 0.801 70 S HN 0.630 nan 8.310 nan 0.000 0.505 71 L N 1.129 122.346 121.223 -0.009 0.000 2.482 71 L HA 0.616 4.955 4.340 -0.001 0.000 0.263 71 L C -1.982 174.885 176.870 -0.006 0.000 0.957 71 L CA -0.433 54.396 54.840 -0.019 0.000 0.836 71 L CB 1.617 43.660 42.059 -0.026 0.000 1.324 71 L HN -0.004 nan 8.230 nan 0.000 0.406 72 I N 5.640 126.200 120.570 -0.016 0.000 2.499 72 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 72 I C -1.147 174.965 176.117 -0.009 0.000 1.048 72 I CA -0.545 60.753 61.300 -0.003 0.000 1.062 72 I CB 1.940 39.933 38.000 -0.011 0.000 1.238 72 I HN 0.423 nan 8.210 nan 0.000 0.426 73 L N 5.877 127.108 121.223 0.013 0.000 2.305 73 L HA 0.557 4.897 4.340 -0.001 0.000 0.284 73 L C 0.205 177.088 176.870 0.022 0.000 1.013 73 L CA -0.488 54.359 54.840 0.012 0.000 0.819 73 L CB 1.979 44.051 42.059 0.023 0.000 1.227 73 L HN 0.621 nan 8.230 nan 0.000 0.417 74 T N -1.189 113.370 114.554 0.008 0.000 2.940 74 T HA 0.631 4.981 4.350 -0.001 0.000 0.288 74 T C -0.270 174.438 174.700 0.014 0.000 1.033 74 T CA -0.737 61.370 62.100 0.012 0.000 1.033 74 T CB 2.240 71.106 68.868 -0.003 0.000 1.079 74 T HN 0.498 nan 8.240 nan 0.000 0.496 75 T N -0.110 114.455 114.554 0.020 0.000 2.971 75 T HA 0.650 5.000 4.350 -0.001 0.000 0.304 75 T C -0.119 174.590 174.700 0.016 0.000 1.038 75 T CA 0.756 62.867 62.100 0.019 0.000 1.007 75 T CB 0.365 69.251 68.868 0.030 0.000 1.055 75 T HN 2.075 nan 8.240 nan 0.000 0.451 76 G N 1.924 110.730 108.800 0.010 0.000 2.650 76 G HA2 0.413 4.372 3.960 -0.001 0.000 0.686 76 G HA3 0.413 4.372 3.960 -0.001 0.000 0.686 76 G C 0.649 175.551 174.900 0.003 0.000 1.205 76 G CA 0.432 45.537 45.100 0.008 0.000 0.781 76 G HN 2.219 nan 8.290 nan 0.000 0.648 77 G N -0.866 107.936 108.800 0.002 0.000 2.176 77 G HA2 0.120 4.080 3.960 -0.001 0.000 0.252 77 G HA3 0.120 4.080 3.960 -0.001 0.000 0.252 77 G C 0.980 175.880 174.900 -0.001 0.000 1.024 77 G CA 1.630 46.730 45.100 -0.001 0.000 0.755 77 G HN 2.608 nan 8.290 nan 0.000 0.507 78 T N -2.574 111.981 114.554 0.001 0.000 3.182 78 T HA 0.596 4.946 4.350 -0.001 0.000 0.277 78 T C 1.269 175.970 174.700 0.001 0.000 1.013 78 T CA 0.853 62.953 62.100 0.001 0.000 0.900 78 T CB 1.176 70.045 68.868 0.002 0.000 1.098 78 T HN 1.218 nan 8.240 nan 0.000 0.543 79 G N 2.276 111.077 108.800 0.001 0.000 2.532 79 G HA2 0.526 4.486 3.960 -0.001 0.000 0.291 79 G HA3 0.526 4.486 3.960 -0.001 0.000 0.291 79 G C -1.423 173.477 174.900 0.001 0.000 1.349 79 G CA -1.434 43.667 45.100 0.002 0.000 1.038 79 G HN 0.090 nan 8.290 nan 0.000 0.518 80 P HA 0.141 nan 4.420 nan 0.000 0.240 80 P C 0.805 178.106 177.300 0.000 0.000 1.190 80 P CA 0.527 63.627 63.100 0.001 0.000 0.781 80 P CB 0.159 31.860 31.700 0.001 0.000 0.931 81 A N 2.697 125.517 122.820 0.001 0.000 2.520 81 A HA 0.183 4.503 4.320 -0.001 0.000 0.235 81 A C -0.683 176.901 177.584 -0.000 0.000 1.065 81 A CA -0.813 51.224 52.037 0.000 0.000 0.764 81 A CB -0.551 18.450 19.000 0.001 0.000 1.002 81 A HN 0.082 nan 8.150 nan 0.000 0.502 82 P HA -0.167 nan 4.420 nan 0.000 0.218 82 P C 0.999 178.298 177.300 -0.002 0.000 1.148 82 P CA 1.249 64.348 63.100 -0.001 0.000 0.822 82 P CB 0.093 31.793 31.700 -0.001 0.000 0.784 83 R N -0.549 119.950 120.500 -0.001 0.000 2.299 83 R HA 0.034 4.374 4.340 -0.001 0.000 0.197 83 R C -0.057 176.241 176.300 -0.003 0.000 0.971 83 R CA 0.204 56.303 56.100 -0.002 0.000 1.030 83 R CB -0.283 30.016 30.300 -0.002 0.000 0.932 83 R HN 0.170 nan 8.270 nan 0.000 0.477 84 D N 1.010 121.409 120.400 -0.002 0.000 2.416 84 D HA -0.001 4.639 4.640 -0.001 0.000 0.240 84 D C 0.621 176.919 176.300 -0.004 0.000 1.250 84 D CA 0.217 54.216 54.000 -0.002 0.000 0.967 84 D CB 1.188 41.988 40.800 -0.001 0.000 1.059 84 D HN -0.010 nan 8.370 nan 0.000 0.512 85 V N 0.092 120.003 119.914 -0.005 0.000 3.085 85 V HA 0.134 4.254 4.120 -0.001 0.000 0.345 85 V C 1.478 177.567 176.094 -0.009 0.000 1.397 85 V CA -0.305 61.990 62.300 -0.007 0.000 1.165 85 V CB 0.316 32.135 31.823 -0.007 0.000 1.153 85 V HN 0.179 nan 8.190 nan 0.000 0.495 86 T N 2.062 116.611 114.554 -0.008 0.000 2.746 86 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 86 T C -0.257 174.435 174.700 -0.013 0.000 1.039 86 T CA 2.516 64.610 62.100 -0.011 0.000 1.142 86 T CB -0.836 68.027 68.868 -0.009 0.000 0.866 86 T HN 0.511 nan 8.240 nan 0.000 0.444 87 P HA -0.011 nan 4.420 nan 0.000 0.216 87 P C 1.329 178.621 177.300 -0.013 0.000 1.153 87 P CA 1.039 64.132 63.100 -0.012 0.000 0.848 87 P CB 0.013 31.709 31.700 -0.007 0.000 0.787 88 E N -0.236 119.957 120.200 -0.011 0.000 2.058 88 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 88 E C 2.136 178.727 176.600 -0.014 0.000 0.997 88 E CA 1.704 58.097 56.400 -0.011 0.000 0.801 88 E CB -1.136 28.559 29.700 -0.009 0.000 0.746 88 E HN 0.117 nan 8.360 nan 0.000 0.450 89 A N 0.101 122.912 122.820 -0.014 0.000 1.933 89 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 89 A C 2.336 179.908 177.584 -0.021 0.000 1.175 89 A CA 1.980 54.007 52.037 -0.017 0.000 0.628 89 A CB -0.874 18.116 19.000 -0.017 0.000 0.814 89 A HN 0.262 nan 8.150 nan 0.000 0.444 90 T N -0.074 114.466 114.554 -0.023 0.000 2.737 90 T HA -0.098 4.251 4.350 -0.001 0.000 0.265 90 T C 1.795 176.476 174.700 -0.032 0.000 1.038 90 T CA 1.339 63.420 62.100 -0.031 0.000 1.144 90 T CB -0.221 68.625 68.868 -0.036 0.000 0.866 90 T HN 0.498 nan 8.240 nan 0.000 0.434 91 E N 1.358 121.543 120.200 -0.026 0.000 2.118 91 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 91 E C 2.566 179.153 176.600 -0.021 0.000 0.992 91 E CA 1.160 57.546 56.400 -0.023 0.000 0.804 91 E CB -0.354 29.336 29.700 -0.017 0.000 0.741 91 E HN 0.508 nan 8.360 nan 0.000 0.458 92 A N 1.284 124.092 122.820 -0.019 0.000 1.933 92 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 92 A C 2.475 180.048 177.584 -0.018 0.000 1.175 92 A CA 1.801 53.828 52.037 -0.017 0.000 0.628 92 A CB -0.539 18.453 19.000 -0.015 0.000 0.814 92 A HN 0.221 nan 8.150 nan 0.000 0.444 93 V N -3.832 116.069 119.914 -0.022 0.000 3.235 93 V HA 0.124 4.244 4.120 -0.001 0.000 0.259 93 V C 0.932 177.010 176.094 -0.027 0.000 1.133 93 V CA -0.130 62.156 62.300 -0.023 0.000 1.128 93 V CB -1.528 30.280 31.823 -0.024 0.000 0.757 93 V HN 0.423 nan 8.190 nan 0.000 0.469 94 C N 2.761 122.042 119.300 -0.031 0.000 2.405 94 C HA 0.454 4.914 4.460 -0.001 0.000 0.365 94 C C 1.823 176.796 174.990 -0.029 0.000 1.233 94 C CA -0.015 58.981 59.018 -0.036 0.000 2.230 94 C CB 1.236 28.947 27.740 -0.048 0.000 2.443 94 C HN 0.710 nan 8.230 nan 0.000 0.556 95 E N 0.931 121.114 120.200 -0.029 0.000 2.472 95 E HA 0.091 4.441 4.350 -0.001 0.000 0.196 95 E C 0.040 176.626 176.600 -0.022 0.000 1.033 95 E CA 0.364 56.751 56.400 -0.022 0.000 0.886 95 E CB 0.617 30.306 29.700 -0.019 0.000 0.944 95 E HN 0.647 nan 8.360 nan 0.000 0.492 96 K N 0.798 121.181 120.400 -0.029 0.000 2.571 96 K HA 0.273 4.593 4.320 -0.001 0.000 0.252 96 K C -1.156 175.421 176.600 -0.037 0.000 0.956 96 K CA -0.548 55.723 56.287 -0.026 0.000 0.822 96 K CB 1.525 34.011 32.500 -0.023 0.000 1.286 96 K HN -0.122 nan 8.250 nan 0.000 0.439 97 M N 4.022 123.605 119.600 -0.028 0.000 2.409 97 M HA 0.421 4.900 4.480 -0.001 0.000 0.329 97 M C -0.356 175.935 176.300 -0.015 0.000 1.180 97 M CA -0.744 54.535 55.300 -0.035 0.000 1.053 97 M CB 0.732 33.319 32.600 -0.021 0.000 1.586 97 M HN 0.484 nan 8.290 nan 0.000 0.461 98 L N 4.290 125.501 121.223 -0.020 0.000 2.356 98 L HA 0.294 4.634 4.340 -0.001 0.000 0.264 98 L C -1.363 175.585 176.870 0.130 0.000 1.029 98 L CA -1.288 53.591 54.840 0.065 0.000 0.897 98 L CB 1.095 43.191 42.059 0.063 0.000 1.256 98 L HN 0.471 nan 8.230 nan 0.000 0.444 99 P HA -0.126 nan 4.420 nan 0.000 0.222 99 P C 1.403 178.770 177.300 0.112 0.000 1.147 99 P CA 0.965 64.118 63.100 0.088 0.000 0.790 99 P CB 0.406 32.137 31.700 0.053 0.000 0.780 100 G N -0.825 108.060 108.800 0.142 0.000 2.448 100 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 100 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 100 G C 1.225 176.159 174.900 0.057 0.000 1.127 100 G CA 0.192 45.338 45.100 0.077 0.000 0.766 100 G HN 0.130 nan 8.290 nan 0.000 0.552 101 F N 1.501 121.447 119.950 -0.007 0.000 2.060 101 F HA 0.092 4.617 4.527 -0.003 0.000 0.295 101 F C 2.912 178.702 175.800 -0.015 0.000 1.120 101 F CA 1.238 59.231 58.000 -0.012 0.000 1.205 101 F CB -0.818 38.175 39.000 -0.011 0.000 0.986 101 F HN 0.160 nan 8.300 nan 0.000 0.470 102 G N -0.434 108.482 108.800 0.194 0.000 2.440 102 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 102 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 102 G C 1.519 176.448 174.900 0.049 0.000 1.154 102 G CA 1.031 46.188 45.100 0.095 0.000 0.767 102 G HN 0.377 nan 8.290 nan 0.000 0.552 103 E N -0.252 119.972 120.200 0.040 0.000 2.038 103 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 103 E C 2.388 178.981 176.600 -0.011 0.000 1.000 103 E CA 1.079 57.485 56.400 0.011 0.000 0.803 103 E CB -0.255 29.449 29.700 0.007 0.000 0.750 103 E HN 0.341 nan 8.360 nan 0.000 0.448 104 L N 0.679 121.883 121.223 -0.032 0.000 2.056 104 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 104 L C 2.177 179.018 176.870 -0.048 0.000 1.078 104 L CA 1.673 56.476 54.840 -0.062 0.000 0.749 104 L CB -0.314 41.672 42.059 -0.122 0.000 0.901 104 L HN 0.157 nan 8.230 nan 0.000 0.433 105 M N -1.103 118.480 119.600 -0.029 0.000 2.108 105 M HA -0.225 4.255 4.480 -0.001 0.000 0.261 105 M C 2.413 178.705 176.300 -0.013 0.000 1.066 105 M CA 1.719 57.009 55.300 -0.017 0.000 1.107 105 M CB -0.414 32.194 32.600 0.014 0.000 1.356 105 M HN 0.203 nan 8.290 nan 0.000 0.406 106 R N -0.151 120.346 120.500 -0.005 0.000 2.092 106 R HA -0.167 4.173 4.340 -0.001 0.000 0.231 106 R C 2.263 178.556 176.300 -0.012 0.000 1.119 106 R CA 1.437 57.534 56.100 -0.005 0.000 0.970 106 R CB -0.384 29.916 30.300 0.000 0.000 0.864 106 R HN 0.497 nan 8.270 nan 0.000 0.440 107 Q N 0.896 120.686 119.800 -0.017 0.000 2.050 107 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 107 Q C 2.113 178.098 176.000 -0.024 0.000 0.980 107 Q CA 2.272 58.063 55.803 -0.021 0.000 0.840 107 Q CB 0.034 28.755 28.738 -0.027 0.000 0.898 107 Q HN 0.347 nan 8.270 nan 0.000 0.424 108 V N -2.059 117.837 119.914 -0.030 0.000 2.548 108 V HA -0.099 4.020 4.120 -0.001 0.000 0.249 108 V C 2.014 178.094 176.094 -0.024 0.000 1.055 108 V CA 1.840 64.122 62.300 -0.030 0.000 1.065 108 V CB -0.562 31.238 31.823 -0.040 0.000 0.681 108 V HN 0.206 nan 8.190 nan 0.000 0.462 109 S N 0.907 116.594 115.700 -0.021 0.000 2.402 109 S HA -0.033 4.437 4.470 -0.001 0.000 0.229 109 S C 1.779 176.372 174.600 -0.012 0.000 1.021 109 S CA 1.638 59.828 58.200 -0.016 0.000 0.974 109 S CB -0.486 62.706 63.200 -0.013 0.000 0.800 109 S HN 0.561 nan 8.310 nan 0.000 0.484 110 L N 2.310 123.526 121.223 -0.012 0.000 2.127 110 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 110 L C 1.879 178.744 176.870 -0.009 0.000 1.089 110 L CA 1.686 56.520 54.840 -0.009 0.000 0.757 110 L CB -0.531 41.523 42.059 -0.010 0.000 0.899 110 L HN 0.143 nan 8.230 nan 0.000 0.434 111 K N -0.880 119.513 120.400 -0.011 0.000 2.052 111 K HA -0.282 4.038 4.320 -0.001 0.000 0.215 111 K C 2.010 178.605 176.600 -0.007 0.000 1.053 111 K CA 2.462 58.742 56.287 -0.010 0.000 0.934 111 K CB -0.260 32.233 32.500 -0.012 0.000 0.717 111 K HN 0.535 nan 8.250 nan 0.000 0.450 112 Q N -0.501 119.295 119.800 -0.007 0.000 2.317 112 Q HA 0.092 4.431 4.340 -0.001 0.000 0.220 112 Q C -0.625 175.373 176.000 -0.004 0.000 0.873 112 Q CA 0.008 55.808 55.803 -0.005 0.000 0.936 112 Q CB 1.385 30.121 28.738 -0.004 0.000 1.105 112 Q HN -0.010 nan 8.270 nan 0.000 0.520 113 V N 2.067 121.978 119.914 -0.005 0.000 2.305 113 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 113 V C -2.086 174.006 176.094 -0.003 0.000 1.020 113 V CA -1.251 61.047 62.300 -0.003 0.000 0.811 113 V CB 1.317 33.138 31.823 -0.003 0.000 1.031 113 V HN 0.001 nan 8.190 nan 0.000 0.439 114 P HA -0.112 nan 4.420 nan 0.000 0.219 114 P C 1.487 178.786 177.300 -0.002 0.000 1.146 114 P CA 1.294 64.392 63.100 -0.003 0.000 0.808 114 P CB 0.090 31.789 31.700 -0.002 0.000 0.779 115 T N -4.130 110.423 114.554 -0.001 0.000 3.252 115 T HA 0.295 4.645 4.350 -0.001 0.000 0.250 115 T C 1.601 176.301 174.700 -0.001 0.000 1.123 115 T CA 0.396 62.495 62.100 -0.001 0.000 1.006 115 T CB -0.667 68.201 68.868 0.000 0.000 0.992 115 T HN -0.030 nan 8.240 nan 0.000 0.547 116 A N 2.378 125.197 122.820 -0.002 0.000 2.070 116 A HA 0.114 4.434 4.320 -0.001 0.000 0.220 116 A C 2.171 179.754 177.584 -0.001 0.000 1.159 116 A CA 1.093 53.129 52.037 -0.002 0.000 0.656 116 A CB -0.883 18.115 19.000 -0.004 0.000 0.800 116 A HN 0.870 nan 8.150 nan 0.000 0.453 117 I N -3.395 117.175 120.570 -0.001 0.000 3.334 117 I HA 0.017 4.187 4.170 -0.001 0.000 0.282 117 I C 1.226 177.344 176.117 0.001 0.000 1.313 117 I CA 0.713 62.013 61.300 -0.000 0.000 1.396 117 I CB -0.197 37.803 38.000 -0.001 0.000 1.054 117 I HN 0.152 nan 8.210 nan 0.000 0.495 118 L N 0.374 121.597 121.223 0.001 0.000 2.567 118 L HA 0.181 4.520 4.340 -0.001 0.000 0.225 118 L C 1.330 178.201 176.870 0.002 0.000 1.119 118 L CA -0.036 54.805 54.840 0.001 0.000 0.871 118 L CB -0.254 41.806 42.059 0.001 0.000 1.036 118 L HN 0.226 nan 8.230 nan 0.000 0.459 119 S N 0.723 116.424 115.700 0.003 0.000 2.548 119 S HA 0.204 4.674 4.470 -0.001 0.000 0.277 119 S C 0.936 175.539 174.600 0.005 0.000 1.315 119 S CA -0.385 57.817 58.200 0.004 0.000 1.050 119 S CB 0.572 63.774 63.200 0.004 0.000 0.918 119 S HN 0.289 nan 8.310 nan 0.000 0.497 120 R N 2.669 123.172 120.500 0.005 0.000 2.552 120 R HA 0.167 4.507 4.340 -0.001 0.000 0.314 120 R C 0.059 176.363 176.300 0.007 0.000 1.041 120 R CA -0.195 55.909 56.100 0.006 0.000 1.076 120 R CB 0.248 30.550 30.300 0.003 0.000 1.290 120 R HN 0.676 nan 8.270 nan 0.000 0.563 121 Q N 0.825 120.631 119.800 0.010 0.000 2.304 121 Q HA -0.020 4.320 4.340 -0.001 0.000 0.301 121 Q C 0.275 176.288 176.000 0.022 0.000 1.063 121 Q CA 0.981 56.793 55.803 0.014 0.000 0.947 121 Q CB 0.935 29.686 28.738 0.022 0.000 1.201 121 Q HN 0.006 nan 8.270 nan 0.000 0.389 122 T N -0.215 114.345 114.554 0.011 0.000 2.618 122 T HA 0.843 5.193 4.350 -0.001 0.000 0.286 122 T C -1.953 172.728 174.700 -0.032 0.000 1.027 122 T CA -0.088 62.018 62.100 0.010 0.000 1.063 122 T CB 1.581 70.447 68.868 -0.004 0.000 1.440 122 T HN 0.671 nan 8.240 nan 0.000 0.505 123 A N -0.463 122.304 122.820 -0.089 0.000 2.574 123 A HA 0.878 5.198 4.320 -0.001 0.000 0.297 123 A C -0.312 177.136 177.584 -0.226 0.000 1.062 123 A CA -0.038 51.846 52.037 -0.254 0.000 0.686 123 A CB 1.392 20.015 19.000 -0.629 0.000 1.285 123 A HN 1.404 nan 8.150 nan 0.000 0.403 124 G N -0.034 108.625 108.800 -0.234 0.000 2.649 124 G HA2 0.593 4.552 3.960 -0.001 0.000 0.290 124 G HA3 0.593 4.552 3.960 -0.001 0.000 0.290 124 G C -1.701 173.108 174.900 -0.150 0.000 1.426 124 G CA -0.527 44.478 45.100 -0.158 0.000 0.794 124 G HN 0.603 nan 8.290 nan 0.000 0.483 125 I N 0.506 121.015 120.570 -0.102 0.000 2.433 125 I HA 0.546 4.716 4.170 -0.001 0.000 0.292 125 I C -0.080 176.003 176.117 -0.057 0.000 1.001 125 I CA -0.706 60.545 61.300 -0.081 0.000 1.119 125 I CB 1.765 39.726 38.000 -0.066 0.000 1.289 125 I HN 0.562 nan 8.210 nan 0.000 0.438 126 R N 4.126 124.595 120.500 -0.050 0.000 2.468 126 R HA 0.532 4.872 4.340 -0.001 0.000 0.302 126 R C 0.530 176.812 176.300 -0.030 0.000 1.041 126 R CA 0.229 56.307 56.100 -0.036 0.000 0.899 126 R CB 1.166 31.446 30.300 -0.034 0.000 1.167 126 R HN 0.921 nan 8.270 nan 0.000 0.483 127 G N 2.385 111.170 108.800 -0.025 0.000 2.622 127 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.307 127 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.307 127 G C 0.245 175.132 174.900 -0.022 0.000 1.226 127 G CA 0.547 45.635 45.100 -0.020 0.000 0.997 127 G HN 0.837 nan 8.290 nan 0.000 0.551 128 S N -1.035 114.654 115.700 -0.017 0.000 2.573 128 S HA 0.482 4.952 4.470 -0.001 0.000 0.244 128 S C 0.298 174.886 174.600 -0.020 0.000 0.984 128 S CA 0.588 58.778 58.200 -0.017 0.000 1.001 128 S CB -0.077 63.118 63.200 -0.008 0.000 0.788 128 S HN 1.531 nan 8.310 nan 0.000 0.456 129 C N 1.865 121.149 119.300 -0.028 0.000 2.408 129 C HA 0.776 5.236 4.460 -0.001 0.000 0.321 129 C C -0.521 174.437 174.990 -0.054 0.000 1.245 129 C CA -1.039 57.960 59.018 -0.032 0.000 1.523 129 C CB 0.508 28.233 27.740 -0.024 0.000 2.178 129 C HN 0.707 nan 8.230 nan 0.000 0.488 130 L N 7.404 128.588 121.223 -0.065 0.000 2.289 130 L HA 0.723 5.062 4.340 -0.001 0.000 0.285 130 L C -0.662 176.138 176.870 -0.116 0.000 1.049 130 L CA 0.079 54.852 54.840 -0.111 0.000 0.804 130 L CB 0.857 42.847 42.059 -0.116 0.000 1.195 130 L HN 0.650 nan 8.230 nan 0.000 0.428 131 I N 5.787 126.266 120.570 -0.151 0.000 2.406 131 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 131 I C -0.964 175.045 176.117 -0.180 0.000 0.999 131 I CA -0.813 60.412 61.300 -0.125 0.000 1.124 131 I CB 1.881 39.826 38.000 -0.091 0.000 1.289 131 I HN 0.283 nan 8.210 nan 0.000 0.441 132 V N 5.383 125.219 119.914 -0.130 0.000 2.531 132 V HA 0.300 4.419 4.120 -0.001 0.000 0.301 132 V C -0.267 175.803 176.094 -0.040 0.000 1.034 132 V CA -0.828 61.403 62.300 -0.115 0.000 0.865 132 V CB 1.929 33.720 31.823 -0.053 0.000 0.995 132 V HN 0.693 nan 8.190 nan 0.000 0.424 133 N N 4.930 123.614 118.700 -0.025 0.000 2.408 133 N HA 0.574 5.314 4.740 -0.001 0.000 0.257 133 N C -0.842 174.675 175.510 0.010 0.000 1.064 133 N CA -0.451 52.595 53.050 -0.007 0.000 0.952 133 N CB 1.099 39.582 38.487 -0.007 0.000 1.093 133 N HN 0.512 nan 8.380 nan 0.000 0.490 134 L N 3.190 124.416 121.223 0.005 0.000 2.365 134 L HA 0.623 4.963 4.340 -0.001 0.000 0.267 134 L C -1.860 175.010 176.870 -0.000 0.000 1.033 134 L CA -2.006 52.834 54.840 0.000 0.000 0.802 134 L CB 1.238 43.290 42.059 -0.013 0.000 1.267 134 L HN 0.336 nan 8.230 nan 0.000 0.457 135 P HA 0.136 nan 4.420 nan 0.000 0.302 135 P C -0.061 177.239 177.300 0.001 0.000 1.307 135 P CA -0.293 62.806 63.100 -0.002 0.000 0.754 135 P CB 0.983 32.679 31.700 -0.006 0.000 1.298 136 G N -0.787 108.016 108.800 0.004 0.000 2.673 136 G HA2 0.023 3.983 3.960 -0.001 0.000 0.208 136 G HA3 0.023 3.983 3.960 -0.001 0.000 0.208 136 G C 0.499 175.404 174.900 0.009 0.000 1.128 136 G CA 0.045 45.151 45.100 0.010 0.000 0.805 136 G HN 0.333 nan 8.290 nan 0.000 0.526 137 K N 1.221 121.624 120.400 0.005 0.000 2.379 137 K HA 0.181 4.501 4.320 -0.001 0.000 0.284 137 K C -1.661 174.940 176.600 0.001 0.000 1.044 137 K CA -1.461 54.829 56.287 0.005 0.000 0.974 137 K CB 1.786 34.288 32.500 0.003 0.000 0.962 137 K HN -0.086 nan 8.250 nan 0.000 0.474 138 P HA -0.281 nan 4.420 nan 0.000 0.216 138 P C 1.178 178.478 177.300 -0.001 0.000 1.154 138 P CA 1.143 64.246 63.100 0.005 0.000 0.865 138 P CB 0.233 31.941 31.700 0.013 0.000 0.789 139 Q N -0.302 119.498 119.800 0.001 0.000 2.084 139 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 139 Q C 2.037 178.030 176.000 -0.012 0.000 0.978 139 Q CA 1.955 57.757 55.803 -0.002 0.000 0.844 139 Q CB -0.633 28.105 28.738 0.001 0.000 0.898 139 Q HN 0.172 nan 8.270 nan 0.000 0.426 140 S N 0.665 116.357 115.700 -0.014 0.000 2.371 140 S HA -0.022 4.448 4.470 -0.001 0.000 0.224 140 S C 2.059 176.637 174.600 -0.037 0.000 1.029 140 S CA 0.827 59.014 58.200 -0.021 0.000 0.978 140 S CB -0.169 63.023 63.200 -0.014 0.000 0.833 140 S HN 0.360 nan 8.310 nan 0.000 0.466 141 I N 1.653 122.200 120.570 -0.039 0.000 2.163 141 I HA -0.260 3.910 4.170 -0.001 0.000 0.243 141 I C 2.550 178.597 176.117 -0.116 0.000 1.085 141 I CA 1.337 62.596 61.300 -0.068 0.000 1.347 141 I CB -0.296 37.673 38.000 -0.051 0.000 1.044 141 I HN 0.270 nan 8.210 nan 0.000 0.408 142 K N 1.032 121.383 120.400 -0.081 0.000 2.026 142 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 142 K C 2.090 178.638 176.600 -0.088 0.000 1.048 142 K CA 2.135 58.370 56.287 -0.086 0.000 0.929 142 K CB -0.075 32.419 32.500 -0.009 0.000 0.713 142 K HN 0.334 nan 8.250 nan 0.000 0.439 143 V N -0.815 119.065 119.914 -0.056 0.000 2.515 143 V HA -0.232 3.888 4.120 -0.001 0.000 0.250 143 V C 2.289 178.341 176.094 -0.070 0.000 1.058 143 V CA 1.569 63.840 62.300 -0.049 0.000 1.064 143 V CB -1.124 30.680 31.823 -0.033 0.000 0.675 143 V HN 0.400 nan 8.190 nan 0.000 0.461 144 C N 0.226 119.477 119.300 -0.081 0.000 2.453 144 C HA 0.028 4.487 4.460 -0.001 0.000 0.277 144 C C 2.769 177.687 174.990 -0.119 0.000 1.262 144 C CA 1.175 60.144 59.018 -0.081 0.000 1.718 144 C CB -1.179 26.526 27.740 -0.058 0.000 2.031 144 C HN 0.591 nan 8.230 nan 0.000 0.480 145 L N 0.648 121.742 121.223 -0.214 0.000 2.046 145 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 145 L C 2.290 179.045 176.870 -0.191 0.000 1.077 145 L CA 1.462 56.098 54.840 -0.340 0.000 0.747 145 L CB -0.746 40.779 42.059 -0.891 0.000 0.896 145 L HN 0.314 nan 8.230 nan 0.000 0.432 146 D N 0.094 120.422 120.400 -0.120 0.000 2.182 146 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 146 D C 2.134 178.419 176.300 -0.026 0.000 0.986 146 D CA 1.492 55.496 54.000 0.006 0.000 0.847 146 D CB 0.059 40.869 40.800 0.018 0.000 0.942 146 D HN 0.360 nan 8.370 nan 0.000 0.467 147 A N 0.367 123.147 122.820 -0.067 0.000 1.898 147 A HA -0.046 4.274 4.320 -0.001 0.000 0.214 147 A C 2.350 179.854 177.584 -0.135 0.000 1.183 147 A CA 1.562 53.544 52.037 -0.093 0.000 0.622 147 A CB -0.318 18.624 19.000 -0.097 0.000 0.824 147 A HN 0.227 nan 8.150 nan 0.000 0.444 148 V N -3.859 115.974 119.914 -0.135 0.000 3.125 148 V HA 0.040 4.159 4.120 -0.001 0.000 0.249 148 V C 2.181 178.236 176.094 -0.065 0.000 1.113 148 V CA 1.539 63.721 62.300 -0.197 0.000 1.106 148 V CB -0.566 31.148 31.823 -0.182 0.000 0.768 148 V HN 0.303 nan 8.190 nan 0.000 0.468 149 M N 2.070 121.674 119.600 0.007 0.000 2.144 149 M HA 0.014 4.494 4.480 -0.001 0.000 0.260 149 M C -0.379 175.962 176.300 0.067 0.000 1.067 149 M CA 2.146 57.493 55.300 0.079 0.000 1.095 149 M CB -1.583 31.120 32.600 0.172 0.000 1.365 149 M HN 0.284 nan 8.290 nan 0.000 0.406 150 P HA -0.062 nan 4.420 nan 0.000 0.221 150 P C 0.565 177.917 177.300 0.088 0.000 1.145 150 P CA 1.834 64.963 63.100 0.048 0.000 0.795 150 P CB -0.165 31.532 31.700 -0.004 0.000 0.775 151 A N -1.987 120.870 122.820 0.061 0.000 2.252 151 A HA 0.136 4.456 4.320 -0.001 0.000 0.213 151 A C 1.908 179.615 177.584 0.206 0.000 1.188 151 A CA -0.006 52.112 52.037 0.136 0.000 0.863 151 A CB -0.906 18.115 19.000 0.034 0.000 0.893 151 A HN 0.048 nan 8.150 nan 0.000 0.495 152 I N 0.506 121.180 120.570 0.174 0.000 2.142 152 I HA -0.159 4.010 4.170 -0.001 0.000 0.240 152 I C -0.598 175.587 176.117 0.112 0.000 1.078 152 I CA 1.454 62.861 61.300 0.178 0.000 1.343 152 I CB -1.053 37.033 38.000 0.143 0.000 1.046 152 I HN 0.164 nan 8.210 nan 0.000 0.405 153 P HA -0.235 nan 4.420 nan 0.000 0.215 153 P C 1.577 178.932 177.300 0.091 0.000 1.157 153 P CA 1.542 64.650 63.100 0.015 0.000 0.874 153 P CB -0.149 31.526 31.700 -0.042 0.000 0.790 154 Y N -0.334 119.982 120.300 0.028 0.000 2.181 154 Y HA -0.242 4.308 4.550 -0.001 0.000 0.288 154 Y C 2.505 178.441 175.900 0.060 0.000 1.146 154 Y CA 0.902 59.031 58.100 0.048 0.000 1.164 154 Y CB -1.244 37.261 38.460 0.076 0.000 0.982 154 Y HN 0.009 nan 8.280 nan 0.000 0.515 155 C N 0.290 119.625 119.300 0.058 0.000 2.413 155 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 155 C C 2.734 177.682 174.990 -0.069 0.000 1.248 155 C CA 1.520 60.523 59.018 -0.024 0.000 1.742 155 C CB -1.543 26.266 27.740 0.115 0.000 2.017 155 C HN 0.632 nan 8.230 nan 0.000 0.481 156 I N 0.851 121.407 120.570 -0.024 0.000 2.286 156 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 156 I C 2.194 178.287 176.117 -0.041 0.000 1.115 156 I CA 1.792 63.074 61.300 -0.030 0.000 1.392 156 I CB -0.637 37.352 38.000 -0.019 0.000 1.065 156 I HN 0.367 nan 8.210 nan 0.000 0.418 157 D N 1.053 121.424 120.400 -0.048 0.000 2.104 157 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 157 D C 2.320 178.559 176.300 -0.101 0.000 0.994 157 D CA 1.333 55.313 54.000 -0.035 0.000 0.830 157 D CB -0.360 40.439 40.800 -0.001 0.000 0.959 157 D HN 0.299 nan 8.370 nan 0.000 0.452 158 L N 0.830 121.921 121.223 -0.220 0.000 2.191 158 L HA -0.079 4.260 4.340 -0.001 0.000 0.212 158 L C 2.209 179.016 176.870 -0.106 0.000 1.103 158 L CA 0.690 55.407 54.840 -0.205 0.000 0.769 158 L CB -0.441 41.436 42.059 -0.303 0.000 0.908 158 L HN 0.156 nan 8.230 nan 0.000 0.438 159 I N -3.745 116.776 120.570 -0.081 0.000 3.875 159 I HA 0.376 4.545 4.170 -0.001 0.000 0.329 159 I C 1.150 177.249 176.117 -0.031 0.000 1.295 159 I CA 0.437 61.707 61.300 -0.050 0.000 1.129 159 I CB -0.103 37.868 38.000 -0.047 0.000 1.008 159 I HN 0.182 nan 8.210 nan 0.000 0.413 160 G N 1.375 110.159 108.800 -0.026 0.000 2.137 160 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.237 160 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.237 160 G C 0.468 175.371 174.900 0.006 0.000 1.002 160 G CA -0.090 45.006 45.100 -0.006 0.000 0.702 160 G HN 0.828 nan 8.290 nan 0.000 0.515 161 G N -0.489 108.314 108.800 0.005 0.000 2.525 161 G HA2 0.782 4.742 3.960 -0.001 0.000 0.287 161 G HA3 0.782 4.742 3.960 -0.001 0.000 0.287 161 G C 0.667 175.591 174.900 0.041 0.000 1.350 161 G CA 0.254 45.363 45.100 0.015 0.000 1.039 161 G HN 1.554 nan 8.290 nan 0.000 0.513 162 A N -1.270 121.578 122.820 0.047 0.000 2.407 162 A HA 0.437 4.757 4.320 -0.001 0.000 0.248 162 A C -0.482 177.161 177.584 0.099 0.000 1.082 162 A CA -0.369 51.717 52.037 0.081 0.000 0.785 162 A CB 0.084 19.129 19.000 0.075 0.000 1.020 162 A HN 0.692 nan 8.150 nan 0.000 0.489 163 Y N 1.721 122.038 120.300 0.027 0.000 2.465 163 Y HA 0.450 5.000 4.550 0.001 0.000 0.331 163 Y C -0.239 175.680 175.900 0.033 0.000 1.102 163 Y CA 0.272 58.390 58.100 0.030 0.000 1.358 163 Y CB 0.103 38.581 38.460 0.030 0.000 1.213 163 Y HN 0.454 nan 8.280 nan 0.000 0.525 164 I N 6.122 126.319 120.570 -0.622 0.000 2.533 164 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 164 I C -1.251 174.481 176.117 -0.643 0.000 1.056 164 I CA -0.832 60.191 61.300 -0.460 0.000 1.057 164 I CB 2.074 39.919 38.000 -0.259 0.000 1.240 164 I HN 0.526 nan 8.210 nan 0.000 0.423 165 D N 3.358 123.518 120.400 -0.399 0.000 2.671 165 D HA 0.553 5.193 4.640 -0.001 0.000 0.232 165 D C -0.788 175.450 176.300 -0.104 0.000 1.114 165 D CA -0.050 53.806 54.000 -0.241 0.000 0.858 165 D CB 2.187 42.929 40.800 -0.097 0.000 1.544 165 D HN 0.574 nan 8.370 nan 0.000 0.471 166 T N -0.287 114.226 114.554 -0.068 0.000 2.950 166 T HA 0.406 4.756 4.350 -0.001 0.000 0.288 166 T C -0.148 174.539 174.700 -0.022 0.000 1.035 166 T CA -0.966 61.103 62.100 -0.051 0.000 1.028 166 T CB 1.363 70.202 68.868 -0.048 0.000 1.109 166 T HN 0.197 nan 8.240 nan 0.000 0.514 167 D N 2.691 123.073 120.400 -0.030 0.000 2.342 167 D HA 0.160 4.800 4.640 -0.001 0.000 0.260 167 D C -0.921 175.372 176.300 -0.012 0.000 1.278 167 D CA -2.274 51.716 54.000 -0.017 0.000 0.910 167 D CB 1.047 41.830 40.800 -0.028 0.000 1.079 167 D HN 0.246 nan 8.370 nan 0.000 0.496 168 P HA -0.177 nan 4.420 nan 0.000 0.222 168 P C 0.581 177.884 177.300 0.005 0.000 1.142 168 P CA 0.743 63.849 63.100 0.010 0.000 0.788 168 P CB 0.420 32.130 31.700 0.016 0.000 0.767 169 N N -0.104 118.595 118.700 -0.002 0.000 2.409 169 N HA -0.060 4.680 4.740 -0.001 0.000 0.179 169 N C 1.438 176.943 175.510 -0.008 0.000 1.032 169 N CA 1.026 54.074 53.050 -0.003 0.000 0.898 169 N CB -0.058 38.426 38.487 -0.005 0.000 0.971 169 N HN 0.268 nan 8.380 nan 0.000 0.441 170 K N -0.423 119.966 120.400 -0.019 0.000 2.286 170 K HA 0.184 4.503 4.320 -0.001 0.000 0.203 170 K C 0.149 176.744 176.600 -0.009 0.000 1.078 170 K CA 0.303 56.574 56.287 -0.027 0.000 0.957 170 K CB 0.770 33.226 32.500 -0.073 0.000 1.018 170 K HN 0.022 nan 8.250 nan 0.000 0.484 171 V N -0.453 119.454 119.914 -0.012 0.000 2.655 171 V HA 0.450 4.570 4.120 -0.001 0.000 0.301 171 V C -1.331 174.774 176.094 0.019 0.000 1.082 171 V CA -1.128 61.183 62.300 0.019 0.000 0.899 171 V CB 1.695 33.547 31.823 0.049 0.000 1.014 171 V HN 0.099 nan 8.190 nan 0.000 0.429 172 K N 4.118 124.539 120.400 0.035 0.000 2.248 172 K HA 0.782 5.102 4.320 -0.001 0.000 0.281 172 K C 0.250 176.895 176.600 0.075 0.000 1.054 172 K CA -0.004 56.313 56.287 0.049 0.000 0.903 172 K CB 1.454 33.993 32.500 0.065 0.000 1.077 172 K HN 1.227 nan 8.250 nan 0.000 0.474 173 A N 5.491 128.346 122.820 0.059 0.000 2.437 173 A HA 0.159 4.479 4.320 -0.001 0.000 0.303 173 A C -0.600 177.046 177.584 0.103 0.000 1.324 173 A CA -0.438 51.643 52.037 0.073 0.000 0.983 173 A CB -0.484 18.528 19.000 0.020 0.000 1.142 173 A HN 0.754 nan 8.150 nan 0.000 0.541 174 F N 3.272 123.199 119.950 -0.039 0.000 2.541 174 F HA 0.256 4.783 4.527 -0.000 0.000 0.378 174 F C 0.905 176.598 175.800 -0.178 0.000 1.068 174 F CA 0.630 58.574 58.000 -0.094 0.000 1.199 174 F CB 0.384 39.325 39.000 -0.098 0.000 1.091 174 F HN 0.532 nan 8.300 nan 0.000 0.555 175 R N 6.629 126.760 120.500 -0.615 0.000 2.487 175 R HA 0.282 4.622 4.340 -0.001 0.000 0.288 175 R C -2.549 173.272 176.300 -0.798 0.000 1.394 175 R CA -1.747 53.971 56.100 -0.636 0.000 1.155 175 R CB 0.949 31.137 30.300 -0.187 0.000 1.156 175 R HN 0.420 nan 8.270 nan 0.000 0.553 176 P HA 0.028 nan 4.420 nan 0.000 0.266 176 P C -0.554 176.554 177.300 -0.320 0.000 1.195 176 P CA 0.112 62.825 63.100 -0.645 0.000 0.768 176 P CB 0.817 32.236 31.700 -0.469 0.000 0.838 177 K N 1.843 122.125 120.400 -0.196 0.000 2.352 177 K HA 0.436 4.756 4.320 -0.001 0.000 0.240 177 K C 0.022 176.599 176.600 -0.039 0.000 1.017 177 K CA -1.026 55.210 56.287 -0.086 0.000 0.851 177 K CB 1.322 33.773 32.500 -0.083 0.000 1.261 177 K HN 0.157 nan 8.250 nan 0.000 0.451 178 K N 0.000 120.394 120.400 -0.010 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 178 K CA 0.000 56.288 56.287 0.002 0.000 0.838 178 K CB 0.000 32.506 32.500 0.010 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543