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 3nzj_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.942 174.900 0.071 0.000 0.946 7 G CA 0.000 45.128 45.100 0.046 0.000 0.502 8 Y N 3.748 124.032 120.300 -0.026 0.000 2.537 8 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 8 Y C 0.199 176.076 175.900 -0.039 0.000 1.066 8 Y CA -0.161 57.922 58.100 -0.029 0.000 1.357 8 Y CB 1.013 39.455 38.460 -0.029 0.000 1.175 8 Y HN 0.222 nan 8.280 nan 0.000 0.525 9 D N 4.510 124.606 120.400 -0.507 0.000 2.760 9 D HA 0.077 4.718 4.640 0.000 0.000 0.314 9 D C -0.088 175.937 176.300 -0.459 0.000 1.464 9 D CA -0.392 53.376 54.000 -0.388 0.000 0.797 9 D CB -0.104 40.579 40.800 -0.196 0.000 1.149 9 D HN 0.325 nan 8.370 nan 0.000 0.455 10 R N 0.870 120.894 120.500 -0.795 0.000 2.623 10 R HA 0.391 4.732 4.340 0.000 0.000 0.271 10 R C -0.173 175.965 176.300 -0.270 0.000 1.043 10 R CA 0.016 55.830 56.100 -0.477 0.000 1.083 10 R CB 0.866 30.878 30.300 -0.480 0.000 0.974 10 R HN 0.270 nan 8.270 nan 0.000 0.436 11 A N 5.822 128.545 122.820 -0.161 0.000 2.395 11 A HA 0.187 4.508 4.320 0.000 0.000 0.286 11 A C 1.222 178.759 177.584 -0.077 0.000 1.193 11 A CA -0.248 51.721 52.037 -0.113 0.000 0.852 11 A CB 0.100 19.046 19.000 -0.090 0.000 1.118 11 A HN 0.825 nan 8.150 nan 0.000 0.524 12 L N 1.829 123.013 121.223 -0.065 0.000 2.357 12 L HA 0.048 4.388 4.340 0.000 0.000 0.211 12 L C 1.647 178.489 176.870 -0.047 0.000 1.075 12 L CA 0.448 55.273 54.840 -0.025 0.000 0.830 12 L CB -0.170 41.894 42.059 0.008 0.000 0.996 12 L HN 0.658 nan 8.230 nan 0.000 0.467 13 S N -0.359 115.288 115.700 -0.088 0.000 3.574 13 S HA 0.024 4.494 4.470 0.000 0.000 0.212 13 S C 0.006 174.479 174.600 -0.212 0.000 1.056 13 S CA -0.291 57.825 58.200 -0.140 0.000 1.501 13 S CB 0.050 63.167 63.200 -0.139 0.000 0.931 13 S HN 0.393 nan 8.310 nan 0.000 0.630 14 D N 1.355 121.836 120.400 0.135 0.000 2.907 14 D HA 0.001 4.641 4.640 0.000 0.000 0.220 14 D C -0.752 175.748 176.300 0.334 0.000 1.098 14 D CA 0.653 54.704 54.000 0.085 0.000 1.286 14 D CB -1.347 39.445 40.800 -0.014 0.000 1.188 14 D HN 0.117 nan 8.370 nan 0.000 0.446 15 F N -0.275 119.613 119.950 -0.103 0.000 2.608 15 F HA 0.352 4.880 4.527 0.000 0.000 0.309 15 F C 0.235 175.934 175.800 -0.168 0.000 1.103 15 F CA -1.220 56.695 58.000 -0.142 0.000 0.954 15 F CB 1.735 40.675 39.000 -0.099 0.000 1.267 15 F HN -0.031 nan 8.300 nan 0.000 0.444 16 S N 0.682 116.346 115.700 -0.061 0.000 2.681 16 S HA 0.563 5.033 4.470 0.000 0.000 0.299 16 S C -2.410 172.146 174.600 -0.073 0.000 1.113 16 S CA -1.635 56.486 58.200 -0.132 0.000 1.013 16 S CB 1.799 64.737 63.200 -0.437 0.000 1.076 16 S HN 0.368 nan 8.310 nan 0.000 0.534 17 P HA -0.117 nan 4.420 nan 0.000 0.233 17 P C 0.699 177.945 177.300 -0.089 0.000 1.157 17 P CA 0.769 63.843 63.100 -0.043 0.000 0.764 17 P CB -0.369 31.325 31.700 -0.009 0.000 0.798 18 E N 0.166 120.316 120.200 -0.084 0.000 2.623 18 E HA -0.314 4.036 4.350 0.000 0.000 0.270 18 E C 1.306 177.804 176.600 -0.171 0.000 1.317 18 E CA 0.660 57.003 56.400 -0.095 0.000 0.981 18 E CB -1.350 28.304 29.700 -0.077 0.000 0.855 18 E HN 0.381 nan 8.360 nan 0.000 0.531 19 G N -0.022 108.675 108.800 -0.171 0.000 2.244 19 G HA2 -0.342 3.619 3.960 0.000 0.000 0.274 19 G HA3 -0.342 3.619 3.960 0.000 0.000 0.274 19 G C -0.082 174.919 174.900 0.168 0.000 1.002 19 G CA 1.132 46.207 45.100 -0.042 0.000 0.740 19 G HN 0.679 nan 8.290 nan 0.000 0.516 20 H N -1.393 117.621 119.070 -0.095 0.000 2.544 20 H HA 0.623 5.179 4.556 0.000 0.000 0.342 20 H C 0.185 175.295 175.328 -0.362 0.000 1.185 20 H CA -1.064 54.861 56.048 -0.206 0.000 1.264 20 H CB 1.493 31.060 29.762 -0.325 0.000 1.607 20 H HN 0.109 nan 8.280 nan 0.000 0.550 21 I N 3.020 123.465 120.570 -0.209 0.000 2.428 21 I HA -0.012 4.158 4.170 0.000 0.000 0.279 21 I C -0.007 175.945 176.117 -0.275 0.000 1.040 21 I CA -0.297 60.811 61.300 -0.321 0.000 1.171 21 I CB 0.537 38.352 38.000 -0.309 0.000 1.312 21 I HN 0.562 nan 8.210 nan 0.000 0.470 22 F N 2.509 122.303 119.950 -0.259 0.000 2.154 22 F HA -0.210 4.317 4.527 0.000 0.000 0.301 22 F C 2.468 177.791 175.800 -0.795 0.000 1.087 22 F CA 1.223 58.847 58.000 -0.626 0.000 1.274 22 F CB -0.474 38.123 39.000 -0.670 0.000 1.009 22 F HN 0.496 nan 8.300 nan 0.000 0.485 23 Q N 0.012 119.677 119.800 -0.225 0.000 2.170 23 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 23 Q C 2.596 178.562 176.000 -0.057 0.000 0.976 23 Q CA 1.093 56.830 55.803 -0.111 0.000 0.858 23 Q CB -0.767 27.950 28.738 -0.036 0.000 0.907 23 Q HN 0.325 nan 8.270 nan 0.000 0.433 24 V N 0.384 120.249 119.914 -0.081 0.000 2.379 24 V HA -0.191 3.929 4.120 0.000 0.000 0.245 24 V C 2.155 178.250 176.094 0.001 0.000 1.044 24 V CA 1.631 63.913 62.300 -0.029 0.000 1.036 24 V CB -0.358 31.434 31.823 -0.051 0.000 0.664 24 V HN 0.284 nan 8.190 nan 0.000 0.453 25 E N -0.562 119.616 120.200 -0.036 0.000 2.077 25 E HA -0.195 4.155 4.350 0.000 0.000 0.193 25 E C 2.123 178.846 176.600 0.205 0.000 0.989 25 E CA 1.427 57.855 56.400 0.046 0.000 0.800 25 E CB -0.117 29.618 29.700 0.059 0.000 0.746 25 E HN 0.672 nan 8.360 nan 0.000 0.452 26 Y N -0.404 119.945 120.300 0.082 0.000 2.439 26 Y HA 0.090 4.640 4.550 0.000 0.000 0.292 26 Y C 2.038 177.961 175.900 0.038 0.000 1.130 26 Y CA 0.506 58.635 58.100 0.048 0.000 1.254 26 Y CB -1.020 37.465 38.460 0.042 0.000 1.000 26 Y HN 0.095 nan 8.280 nan 0.000 0.554 27 A N 0.040 122.970 122.820 0.183 0.000 1.930 27 A HA -0.110 4.210 4.320 0.000 0.000 0.217 27 A C 2.339 179.986 177.584 0.104 0.000 1.175 27 A CA 1.084 53.193 52.037 0.120 0.000 0.627 27 A CB -1.001 18.053 19.000 0.091 0.000 0.815 27 A HN 0.433 nan 8.150 nan 0.000 0.443 28 L N -0.473 120.811 121.223 0.101 0.000 2.131 28 L HA -0.162 4.179 4.340 0.000 0.000 0.210 28 L C 2.501 179.415 176.870 0.073 0.000 1.092 28 L CA 1.048 55.934 54.840 0.077 0.000 0.759 28 L CB -0.344 41.755 42.059 0.067 0.000 0.903 28 L HN 0.346 nan 8.230 nan 0.000 0.435 29 E N -0.031 120.225 120.200 0.095 0.000 2.153 29 E HA -0.187 4.163 4.350 0.000 0.000 0.194 29 E C 2.222 178.848 176.600 0.044 0.000 0.988 29 E CA 1.261 57.699 56.400 0.062 0.000 0.811 29 E CB -0.168 29.565 29.700 0.054 0.000 0.746 29 E HN 0.479 nan 8.360 nan 0.000 0.466 30 A N 0.730 123.586 122.820 0.059 0.000 2.015 30 A HA -0.077 4.243 4.320 0.000 0.000 0.219 30 A C 2.527 180.142 177.584 0.053 0.000 1.163 30 A CA 0.942 53.010 52.037 0.051 0.000 0.646 30 A CB -0.296 18.741 19.000 0.062 0.000 0.806 30 A HN 0.130 nan 8.150 nan 0.000 0.448 31 V N 0.115 120.062 119.914 0.056 0.000 2.407 31 V HA -0.203 3.917 4.120 0.000 0.000 0.245 31 V C 2.290 178.399 176.094 0.024 0.000 1.041 31 V CA 2.063 64.393 62.300 0.051 0.000 1.040 31 V CB -0.568 31.284 31.823 0.049 0.000 0.671 31 V HN 0.529 nan 8.190 nan 0.000 0.455 32 K N 0.143 120.554 120.400 0.019 0.000 2.209 32 K HA -0.193 4.127 4.320 0.000 0.000 0.204 32 K C 2.265 178.864 176.600 -0.002 0.000 1.048 32 K CA 1.336 57.626 56.287 0.004 0.000 0.940 32 K CB -0.195 32.309 32.500 0.007 0.000 0.729 32 K HN 0.335 nan 8.250 nan 0.000 0.451 33 R N 1.201 121.704 120.500 0.006 0.000 2.275 33 R HA 0.001 4.341 4.340 0.000 0.000 0.199 33 R C 0.670 176.971 176.300 0.001 0.000 0.989 33 R CA 0.244 56.345 56.100 0.001 0.000 1.016 33 R CB 0.097 30.401 30.300 0.005 0.000 0.918 33 R HN 0.086 nan 8.270 nan 0.000 0.473 34 G N 0.524 109.328 108.800 0.007 0.000 2.539 34 G HA2 0.122 4.082 3.960 0.000 0.000 0.258 34 G HA3 0.122 4.082 3.960 0.000 0.000 0.258 34 G C -0.329 174.547 174.900 -0.040 0.000 1.202 34 G CA -0.150 44.950 45.100 0.000 0.000 0.851 34 G HN 0.352 nan 8.290 nan 0.000 0.556 35 T N -2.137 112.377 114.554 -0.066 0.000 2.906 35 T HA 0.119 4.469 4.350 0.000 0.000 0.320 35 T C 0.737 175.368 174.700 -0.115 0.000 1.088 35 T CA -0.550 61.496 62.100 -0.090 0.000 1.120 35 T CB 0.600 69.402 68.868 -0.110 0.000 1.000 35 T HN 0.663 nan 8.240 nan 0.000 0.550 36 C N 2.754 121.992 119.300 -0.104 0.000 2.652 36 C HA 0.657 5.117 4.460 0.000 0.000 0.412 36 C C 0.584 175.492 174.990 -0.137 0.000 1.294 36 C CA 0.224 59.176 59.018 -0.110 0.000 2.127 36 C CB -1.544 26.140 27.740 -0.094 0.000 2.691 36 C HN 1.201 nan 8.230 nan 0.000 0.615 37 A N 4.818 127.554 122.820 -0.140 0.000 2.449 37 A HA 0.769 5.089 4.320 0.000 0.000 0.302 37 A C -0.936 176.568 177.584 -0.133 0.000 1.048 37 A CA -0.414 51.533 52.037 -0.150 0.000 0.708 37 A CB 1.558 20.449 19.000 -0.182 0.000 1.274 37 A HN 1.578 nan 8.150 nan 0.000 0.410 38 V N 0.727 120.570 119.914 -0.118 0.000 3.078 38 V HA 0.968 5.088 4.120 0.000 0.000 0.311 38 V C -0.141 175.898 176.094 -0.092 0.000 1.138 38 V CA 0.351 62.586 62.300 -0.108 0.000 1.007 38 V CB 2.420 34.192 31.823 -0.084 0.000 1.045 38 V HN 1.819 nan 8.190 nan 0.000 0.432 39 G N 2.752 111.499 108.800 -0.090 0.000 2.740 39 G HA2 0.666 4.626 3.960 0.000 0.000 0.296 39 G HA3 0.666 4.626 3.960 0.000 0.000 0.296 39 G C -1.395 173.474 174.900 -0.051 0.000 1.439 39 G CA 0.049 45.109 45.100 -0.066 0.000 1.066 39 G HN 1.602 nan 8.290 nan 0.000 0.527 40 V N -0.410 119.499 119.914 -0.009 0.000 2.760 40 V HA 0.854 4.974 4.120 0.000 0.000 0.309 40 V C -0.537 175.600 176.094 0.073 0.000 1.077 40 V CA -1.332 60.988 62.300 0.033 0.000 0.910 40 V CB 1.809 33.710 31.823 0.130 0.000 1.008 40 V HN 0.958 nan 8.190 nan 0.000 0.424 41 K N 3.546 124.005 120.400 0.099 0.000 2.185 41 K HA 0.805 5.125 4.320 0.000 0.000 0.269 41 K C 0.279 176.999 176.600 0.199 0.000 0.987 41 K CA -0.102 56.249 56.287 0.108 0.000 0.865 41 K CB 1.923 34.447 32.500 0.040 0.000 1.090 41 K HN 0.989 nan 8.250 nan 0.000 0.450 42 G N 1.672 110.563 108.800 0.152 0.000 2.531 42 G HA2 0.036 3.996 3.960 0.000 0.000 0.253 42 G HA3 0.036 3.996 3.960 0.000 0.000 0.253 42 G C 0.205 175.182 174.900 0.129 0.000 1.439 42 G CA -0.547 44.634 45.100 0.135 0.000 1.056 42 G HN 0.741 nan 8.290 nan 0.000 0.555 43 K N -0.223 120.239 120.400 0.104 0.000 2.262 43 K HA 0.007 4.327 4.320 0.000 0.000 0.200 43 K C 0.694 177.375 176.600 0.136 0.000 1.049 43 K CA 1.010 57.357 56.287 0.099 0.000 0.979 43 K CB 0.032 32.568 32.500 0.060 0.000 0.773 43 K HN 0.576 nan 8.250 nan 0.000 0.474 44 N N 0.098 118.890 118.700 0.154 0.000 2.387 44 N HA 0.059 4.799 4.740 0.000 0.000 0.259 44 N C -0.434 175.236 175.510 0.268 0.000 1.369 44 N CA -0.252 52.899 53.050 0.169 0.000 0.867 44 N CB -0.402 38.125 38.487 0.066 0.000 1.341 44 N HN 0.243 nan 8.380 nan 0.000 0.495 45 C N -2.293 117.227 119.300 0.366 0.000 3.211 45 C HA 0.834 5.294 4.460 0.000 0.000 0.350 45 C C -1.533 173.592 174.990 0.226 0.000 1.413 45 C CA -0.675 58.587 59.018 0.406 0.000 1.203 45 C CB 1.301 29.173 27.740 0.219 0.000 1.506 45 C HN -0.063 nan 8.230 nan 0.000 0.448 46 V N 0.737 120.740 119.914 0.148 0.000 2.808 46 V HA 0.771 4.891 4.120 0.000 0.000 0.308 46 V C -0.684 175.436 176.094 0.044 0.000 1.099 46 V CA -0.383 61.938 62.300 0.036 0.000 0.920 46 V CB 1.692 33.466 31.823 -0.082 0.000 1.014 46 V HN 0.968 nan 8.190 nan 0.000 0.425 47 V N 5.135 125.063 119.914 0.024 0.000 2.604 47 V HA 0.583 4.704 4.120 0.000 0.000 0.305 47 V C -0.594 175.488 176.094 -0.019 0.000 1.043 47 V CA -0.570 61.732 62.300 0.004 0.000 0.888 47 V CB 1.999 33.819 31.823 -0.004 0.000 0.995 47 V HN 0.662 nan 8.190 nan 0.000 0.429 48 L N 3.817 125.021 121.223 -0.032 0.000 2.349 48 L HA 0.827 5.167 4.340 0.000 0.000 0.278 48 L C 0.435 177.267 176.870 -0.063 0.000 0.996 48 L CA -0.283 54.528 54.840 -0.048 0.000 0.825 48 L CB 1.915 43.949 42.059 -0.043 0.000 1.243 48 L HN 0.803 nan 8.230 nan 0.000 0.412 49 G N 1.888 110.643 108.800 -0.076 0.000 2.448 49 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 49 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 49 G C -1.228 173.611 174.900 -0.103 0.000 1.203 49 G CA -0.297 44.751 45.100 -0.087 0.000 0.954 49 G HN 0.623 nan 8.290 nan 0.000 0.480 50 C N 0.379 119.615 119.300 -0.107 0.000 2.994 50 C HA 0.690 5.150 4.460 0.000 0.000 0.305 50 C C -0.092 174.832 174.990 -0.109 0.000 1.251 50 C CA -0.976 57.966 59.018 -0.127 0.000 1.478 50 C CB 1.650 29.297 27.740 -0.155 0.000 1.922 50 C HN 0.964 nan 8.230 nan 0.000 0.472 51 E N 1.130 121.263 120.200 -0.112 0.000 2.214 51 E HA 0.661 5.012 4.350 0.000 0.000 0.274 51 E C -0.939 175.610 176.600 -0.085 0.000 0.977 51 E CA -0.624 55.722 56.400 -0.090 0.000 0.827 51 E CB 1.055 30.705 29.700 -0.084 0.000 1.130 51 E HN 0.552 nan 8.360 nan 0.000 0.394 52 R N 2.297 122.758 120.500 -0.065 0.000 2.295 52 R HA 0.312 4.652 4.340 0.000 0.000 0.324 52 R C 0.193 176.467 176.300 -0.043 0.000 0.968 52 R CA -0.817 55.251 56.100 -0.054 0.000 0.837 52 R CB 1.583 31.858 30.300 -0.042 0.000 1.133 52 R HN 0.504 nan 8.270 nan 0.000 0.450 53 R N 0.661 121.137 120.500 -0.039 0.000 2.971 53 R HA -0.027 4.313 4.340 0.000 0.000 0.278 53 R C -0.097 176.189 176.300 -0.023 0.000 1.022 53 R CA 0.766 56.848 56.100 -0.030 0.000 1.187 53 R CB 0.412 30.698 30.300 -0.023 0.000 1.126 53 R HN 0.555 nan 8.270 nan 0.000 0.510 54 S N -1.006 114.682 115.700 -0.019 0.000 3.067 54 S HA 0.049 4.520 4.470 0.000 0.000 0.253 54 S C 0.592 175.185 174.600 -0.012 0.000 0.942 54 S CA -0.360 57.831 58.200 -0.016 0.000 1.197 54 S CB 0.906 64.096 63.200 -0.017 0.000 1.143 54 S HN 0.692 nan 8.310 nan 0.000 0.638 55 T N 2.313 116.860 114.554 -0.011 0.000 2.833 55 T HA 0.067 4.418 4.350 0.000 0.000 0.269 55 T C 0.186 174.882 174.700 -0.007 0.000 1.054 55 T CA 1.093 63.187 62.100 -0.009 0.000 1.135 55 T CB -0.013 68.850 68.868 -0.008 0.000 0.869 55 T HN 0.141 nan 8.240 nan 0.000 0.466 56 L N 0.866 122.085 121.223 -0.007 0.000 2.493 56 L HA 0.558 4.898 4.340 0.000 0.000 0.265 56 L C -0.626 176.241 176.870 -0.005 0.000 0.954 56 L CA -0.900 53.937 54.840 -0.005 0.000 0.844 56 L CB 2.064 44.121 42.059 -0.003 0.000 1.302 56 L HN -0.145 nan 8.230 nan 0.000 0.405 57 K N 4.011 124.408 120.400 -0.005 0.000 2.541 57 K HA 0.635 4.955 4.320 0.000 0.000 0.250 57 K C -0.814 175.784 176.600 -0.004 0.000 0.950 57 K CA -0.403 55.881 56.287 -0.005 0.000 0.805 57 K CB 1.834 34.330 32.500 -0.007 0.000 1.166 57 K HN 0.481 nan 8.250 nan 0.000 0.430 58 L N 2.874 124.095 121.223 -0.003 0.000 4.084 58 L HA 0.025 4.365 4.340 0.000 0.000 0.540 58 L C -0.826 176.043 176.870 -0.001 0.000 0.737 58 L CA 0.397 55.236 54.840 -0.002 0.000 2.061 58 L CB -0.546 41.512 42.059 -0.001 0.000 1.567 58 L HN 0.672 nan 8.230 nan 0.000 0.450 59 Q N 0.178 119.977 119.800 -0.001 0.000 2.443 59 Q HA 0.273 4.613 4.340 0.000 0.000 0.232 59 Q C -0.305 175.695 176.000 0.001 0.000 1.026 59 Q CA 0.067 55.870 55.803 0.001 0.000 0.924 59 Q CB 0.812 29.550 28.738 0.000 0.000 1.256 59 Q HN 0.158 nan 8.270 nan 0.000 0.519 60 D N 0.984 121.385 120.400 0.003 0.000 2.467 60 D HA 0.042 4.682 4.640 0.000 0.000 0.220 60 D C -0.143 176.160 176.300 0.004 0.000 1.103 60 D CA -0.399 53.603 54.000 0.003 0.000 0.886 60 D CB 0.556 41.358 40.800 0.004 0.000 1.025 60 D HN 0.513 nan 8.370 nan 0.000 0.514 61 T N 2.246 116.801 114.554 0.002 0.000 4.118 61 T HA -0.089 4.261 4.350 0.000 0.000 0.256 61 T C 2.120 176.823 174.700 0.004 0.000 1.009 61 T CA 0.076 62.177 62.100 0.002 0.000 0.971 61 T CB -1.479 67.389 68.868 0.000 0.000 1.185 61 T HN 0.644 nan 8.240 nan 0.000 0.649 62 I N -1.783 118.792 120.570 0.008 0.000 2.523 62 I HA -0.278 3.892 4.170 0.000 0.000 0.265 62 I C 0.701 176.826 176.117 0.013 0.000 1.007 62 I CA 1.135 62.441 61.300 0.010 0.000 1.421 62 I CB -2.286 35.719 38.000 0.009 0.000 1.079 62 I HN 0.194 nan 8.210 nan 0.000 0.466 63 T N 5.333 119.894 114.554 0.012 0.000 2.829 63 T HA 0.168 4.518 4.350 0.000 0.000 0.293 63 T C -1.783 172.929 174.700 0.020 0.000 0.970 63 T CA -0.557 61.552 62.100 0.015 0.000 1.168 63 T CB 0.101 68.976 68.868 0.012 0.000 0.911 63 T HN 0.381 nan 8.240 nan 0.000 0.535 64 P HA 0.032 nan 4.420 nan 0.000 0.260 64 P C 0.017 177.343 177.300 0.044 0.000 1.172 64 P CA -0.178 62.946 63.100 0.040 0.000 0.760 64 P CB 0.299 32.030 31.700 0.052 0.000 0.773 65 S N 2.330 118.053 115.700 0.038 0.000 2.603 65 S HA 0.196 4.666 4.470 0.000 0.000 0.268 65 S C 1.100 175.725 174.600 0.041 0.000 1.317 65 S CA -0.537 57.678 58.200 0.024 0.000 1.012 65 S CB 1.277 64.485 63.200 0.014 0.000 0.926 65 S HN 0.267 nan 8.310 nan 0.000 0.539 66 K N 0.210 120.603 120.400 -0.013 0.000 2.366 66 K HA 0.241 4.561 4.320 0.000 0.000 0.198 66 K C -0.227 176.357 176.600 -0.026 0.000 1.044 66 K CA 0.314 56.557 56.287 -0.074 0.000 0.973 66 K CB -0.092 32.277 32.500 -0.218 0.000 0.767 66 K HN 0.550 nan 8.250 nan 0.000 0.475 67 V N 1.041 120.954 119.914 -0.002 0.000 2.398 67 V HA 0.320 4.440 4.120 0.000 0.000 0.286 67 V C -0.547 175.572 176.094 0.040 0.000 1.026 67 V CA -0.712 61.596 62.300 0.014 0.000 0.868 67 V CB 1.644 33.461 31.823 -0.011 0.000 0.982 67 V HN -0.014 nan 8.190 nan 0.000 0.443 68 S N 4.250 119.983 115.700 0.055 0.000 2.482 68 S HA 0.513 4.983 4.470 0.000 0.000 0.303 68 S C -0.449 174.163 174.600 0.019 0.000 1.091 68 S CA -0.932 57.293 58.200 0.042 0.000 1.057 68 S CB 1.499 64.731 63.200 0.053 0.000 1.031 68 S HN 0.646 nan 8.310 nan 0.000 0.485 69 K N 2.349 122.757 120.400 0.013 0.000 2.276 69 K HA 0.301 4.621 4.320 0.000 0.000 0.283 69 K C 0.361 176.957 176.600 -0.007 0.000 1.044 69 K CA -0.448 55.840 56.287 0.002 0.000 0.944 69 K CB 0.507 33.014 32.500 0.013 0.000 1.012 69 K HN 0.422 nan 8.250 nan 0.000 0.472 70 I N 0.828 121.381 120.570 -0.030 0.000 2.867 70 I HA 0.048 4.218 4.170 0.000 0.000 0.265 70 I C 0.543 176.647 176.117 -0.022 0.000 1.162 70 I CA 0.981 62.261 61.300 -0.033 0.000 1.471 70 I CB -0.442 37.524 38.000 -0.057 0.000 1.123 70 I HN 0.669 nan 8.210 nan 0.000 0.440 71 D N -1.198 119.185 120.400 -0.029 0.000 2.665 71 D HA 0.114 4.754 4.640 0.000 0.000 0.287 71 D C 0.803 177.150 176.300 0.077 0.000 1.266 71 D CA 0.229 54.257 54.000 0.046 0.000 0.830 71 D CB 1.482 42.354 40.800 0.120 0.000 1.356 71 D HN -0.086 nan 8.370 nan 0.000 0.437 72 S N 0.045 115.841 115.700 0.161 0.000 2.493 72 S HA -0.213 4.257 4.470 0.000 0.000 0.243 72 S C 1.228 175.948 174.600 0.201 0.000 0.991 72 S CA 1.546 59.834 58.200 0.148 0.000 0.957 72 S CB -0.556 62.715 63.200 0.119 0.000 0.756 72 S HN 0.626 nan 8.310 nan 0.000 0.521 73 H N -0.817 118.282 119.070 0.049 0.000 2.923 73 H HA 0.593 5.149 4.556 0.000 0.000 0.268 73 H C -0.422 174.957 175.328 0.086 0.000 1.148 73 H CA -0.437 55.661 56.048 0.084 0.000 1.146 73 H CB -0.373 29.442 29.762 0.089 0.000 1.607 73 H HN 0.307 nan 8.280 nan 0.000 0.566 74 V N 1.636 121.348 119.914 -0.337 0.000 2.808 74 V HA 0.469 4.589 4.120 0.000 0.000 0.308 74 V C -0.076 175.942 176.094 -0.127 0.000 1.099 74 V CA -0.874 61.257 62.300 -0.283 0.000 0.920 74 V CB 2.047 33.612 31.823 -0.430 0.000 1.014 74 V HN 0.258 nan 8.190 nan 0.000 0.425 75 V N 2.252 122.123 119.914 -0.072 0.000 3.001 75 V HA 0.881 5.001 4.120 0.000 0.000 0.314 75 V C -0.985 175.097 176.094 -0.020 0.000 1.099 75 V CA -0.972 61.309 62.300 -0.032 0.000 0.989 75 V CB 2.212 34.029 31.823 -0.010 0.000 1.040 75 V HN 0.878 nan 8.190 nan 0.000 0.434 76 L N 2.632 123.857 121.223 0.003 0.000 2.436 76 L HA 0.869 5.210 4.340 0.000 0.000 0.268 76 L C -0.193 176.719 176.870 0.070 0.000 0.974 76 L CA -0.010 54.846 54.840 0.026 0.000 0.826 76 L CB 2.178 44.247 42.059 0.017 0.000 1.291 76 L HN 1.170 nan 8.230 nan 0.000 0.406 77 S N 2.806 118.545 115.700 0.065 0.000 2.677 77 S HA 0.891 5.362 4.470 0.000 0.000 0.304 77 S C -0.726 173.950 174.600 0.126 0.000 1.108 77 S CA -0.597 57.632 58.200 0.050 0.000 0.944 77 S CB 2.097 65.257 63.200 -0.067 0.000 1.127 77 S HN 0.705 nan 8.310 nan 0.000 0.511 78 F N -2.112 117.808 119.950 -0.049 0.000 2.779 78 F HA 0.858 5.386 4.527 0.000 0.000 0.316 78 F C -1.307 174.467 175.800 -0.045 0.000 1.164 78 F CA -0.879 57.090 58.000 -0.051 0.000 0.924 78 F CB 1.125 40.096 39.000 -0.048 0.000 1.348 78 F HN 0.575 nan 8.300 nan 0.000 0.467 79 S N 0.276 116.027 115.700 0.085 0.000 2.571 79 S HA 0.888 5.358 4.470 0.000 0.000 0.284 79 S C -0.177 174.559 174.600 0.226 0.000 1.128 79 S CA -0.136 58.072 58.200 0.013 0.000 0.970 79 S CB 1.256 64.430 63.200 -0.043 0.000 1.039 79 S HN 1.754 nan 8.310 nan 0.000 0.485 80 G N 1.591 110.523 108.800 0.221 0.000 2.250 80 G HA2 0.030 3.990 3.960 0.000 0.000 0.252 80 G HA3 0.030 3.990 3.960 0.000 0.000 0.252 80 G C -1.686 173.346 174.900 0.221 0.000 1.325 80 G CA -1.147 44.069 45.100 0.194 0.000 1.091 80 G HN 0.684 nan 8.290 nan 0.000 0.476 81 L N 1.936 123.244 121.223 0.140 0.000 2.477 81 L HA 0.180 4.520 4.340 0.000 0.000 0.272 81 L C 1.754 178.665 176.870 0.069 0.000 1.157 81 L CA -0.104 54.792 54.840 0.094 0.000 0.889 81 L CB 0.309 42.395 42.059 0.046 0.000 1.158 81 L HN 0.657 nan 8.230 nan 0.000 0.473 82 N N 2.660 121.432 118.700 0.120 0.000 2.084 82 N HA -0.203 4.537 4.740 0.000 0.000 0.190 82 N C 1.860 177.327 175.510 -0.071 0.000 1.030 82 N CA 1.180 54.280 53.050 0.083 0.000 0.849 82 N CB 0.028 38.609 38.487 0.158 0.000 1.012 82 N HN 0.831 nan 8.380 nan 0.000 0.423 83 A N 1.651 124.457 122.820 -0.024 0.000 1.908 83 A HA -0.206 4.114 4.320 0.000 0.000 0.218 83 A C 1.688 179.239 177.584 -0.055 0.000 1.181 83 A CA 1.779 53.796 52.037 -0.033 0.000 0.627 83 A CB -0.439 18.555 19.000 -0.010 0.000 0.818 83 A HN 0.152 nan 8.150 nan 0.000 0.445 84 D N -0.020 120.353 120.400 -0.046 0.000 2.144 84 D HA -0.133 4.507 4.640 0.000 0.000 0.199 84 D C 2.478 178.738 176.300 -0.067 0.000 0.984 84 D CA 1.768 55.781 54.000 0.020 0.000 0.834 84 D CB -0.370 40.482 40.800 0.086 0.000 0.955 84 D HN 0.598 nan 8.370 nan 0.000 0.465 85 S N 0.404 115.908 115.700 -0.327 0.000 2.399 85 S HA -0.156 4.314 4.470 0.000 0.000 0.231 85 S C 1.908 176.290 174.600 -0.363 0.000 1.022 85 S CA 0.597 58.446 58.200 -0.586 0.000 0.983 85 S CB -0.244 62.023 63.200 -1.555 0.000 0.803 85 S HN 0.190 nan 8.310 nan 0.000 0.480 86 R N 0.527 120.887 120.500 -0.234 0.000 2.091 86 R HA -0.004 4.337 4.340 0.000 0.000 0.238 86 R C 2.230 178.481 176.300 -0.082 0.000 1.136 86 R CA 1.549 57.575 56.100 -0.124 0.000 0.959 86 R CB -0.629 29.631 30.300 -0.066 0.000 0.856 86 R HN 0.407 nan 8.270 nan 0.000 0.437 87 I N 1.282 121.824 120.570 -0.046 0.000 2.163 87 I HA -0.279 3.892 4.170 0.000 0.000 0.243 87 I C 2.441 178.511 176.117 -0.078 0.000 1.085 87 I CA 1.536 62.840 61.300 0.006 0.000 1.347 87 I CB -1.042 37.048 38.000 0.150 0.000 1.044 87 I HN 0.196 nan 8.210 nan 0.000 0.408 88 L N 0.031 121.122 121.223 -0.221 0.000 2.046 88 L HA -0.196 4.144 4.340 0.000 0.000 0.208 88 L C 2.609 179.380 176.870 -0.166 0.000 1.077 88 L CA 1.250 55.896 54.840 -0.324 0.000 0.747 88 L CB -0.423 41.337 42.059 -0.498 0.000 0.896 88 L HN 0.145 nan 8.230 nan 0.000 0.432 89 I N -0.216 120.269 120.570 -0.143 0.000 2.226 89 I HA -0.285 3.885 4.170 0.000 0.000 0.245 89 I C 2.639 178.734 176.117 -0.036 0.000 1.100 89 I CA 1.219 62.471 61.300 -0.080 0.000 1.374 89 I CB -0.185 37.771 38.000 -0.074 0.000 1.057 89 I HN 0.277 nan 8.210 nan 0.000 0.413 90 E N 1.701 121.884 120.200 -0.029 0.000 2.051 90 E HA -0.230 4.120 4.350 0.000 0.000 0.192 90 E C 2.069 178.682 176.600 0.022 0.000 0.991 90 E CA 1.694 58.094 56.400 -0.001 0.000 0.799 90 E CB -0.073 29.631 29.700 0.006 0.000 0.748 90 E HN 0.267 nan 8.360 nan 0.000 0.449 91 K N -0.152 120.272 120.400 0.040 0.000 2.097 91 K HA -0.091 4.229 4.320 0.000 0.000 0.206 91 K C 2.167 178.857 176.600 0.149 0.000 1.049 91 K CA 1.112 57.470 56.287 0.118 0.000 0.933 91 K CB -0.226 32.364 32.500 0.150 0.000 0.717 91 K HN 0.216 nan 8.250 nan 0.000 0.442 92 A N 1.635 124.521 122.820 0.111 0.000 1.898 92 A HA -0.160 4.160 4.320 0.000 0.000 0.216 92 A C 2.084 179.659 177.584 -0.014 0.000 1.181 92 A CA 1.222 53.304 52.037 0.076 0.000 0.620 92 A CB -0.347 18.676 19.000 0.038 0.000 0.819 92 A HN 0.202 nan 8.150 nan 0.000 0.442 93 R N -0.725 119.771 120.500 -0.007 0.000 2.081 93 R HA -0.075 4.265 4.340 0.000 0.000 0.235 93 R C 2.032 178.321 176.300 -0.019 0.000 1.131 93 R CA 1.443 57.536 56.100 -0.012 0.000 0.960 93 R CB -0.547 29.751 30.300 -0.003 0.000 0.856 93 R HN 0.380 nan 8.270 nan 0.000 0.436 94 V N 1.046 120.951 119.914 -0.016 0.000 2.295 94 V HA -0.233 3.888 4.120 0.000 0.000 0.246 94 V C 2.241 178.296 176.094 -0.065 0.000 1.049 94 V CA 2.042 64.329 62.300 -0.021 0.000 1.024 94 V CB -0.433 31.393 31.823 0.004 0.000 0.648 94 V HN 0.287 nan 8.190 nan 0.000 0.447 95 E N 0.824 120.931 120.200 -0.155 0.000 2.153 95 E HA -0.176 4.174 4.350 0.000 0.000 0.194 95 E C 2.067 178.589 176.600 -0.130 0.000 0.988 95 E CA 1.601 57.828 56.400 -0.288 0.000 0.811 95 E CB -0.447 28.728 29.700 -0.875 0.000 0.746 95 E HN 0.524 nan 8.360 nan 0.000 0.466 96 A N 0.300 123.069 122.820 -0.085 0.000 1.902 96 A HA -0.182 4.138 4.320 0.000 0.000 0.217 96 A C 2.114 179.706 177.584 0.013 0.000 1.181 96 A CA 1.507 53.527 52.037 -0.029 0.000 0.623 96 A CB -0.445 18.546 19.000 -0.014 0.000 0.818 96 A HN 0.220 nan 8.150 nan 0.000 0.443 97 Q N -0.480 119.321 119.800 0.002 0.000 2.123 97 Q HA -0.090 4.251 4.340 0.000 0.000 0.199 97 Q C 2.428 178.433 176.000 0.007 0.000 0.966 97 Q CA 1.514 57.323 55.803 0.010 0.000 0.845 97 Q CB -0.771 27.969 28.738 0.003 0.000 0.907 97 Q HN 0.638 nan 8.270 nan 0.000 0.439 98 S N 0.176 115.873 115.700 -0.005 0.000 2.368 98 S HA -0.201 4.269 4.470 0.000 0.000 0.225 98 S C 1.903 176.494 174.600 -0.015 0.000 1.030 98 S CA 1.195 59.387 58.200 -0.014 0.000 0.999 98 S CB -0.238 62.947 63.200 -0.025 0.000 0.844 98 S HN 0.471 nan 8.310 nan 0.000 0.459 99 H N 1.124 120.132 119.070 -0.103 0.000 2.353 99 H HA 0.060 4.616 4.556 0.000 0.000 0.300 99 H C 2.252 177.507 175.328 -0.123 0.000 1.090 99 H CA 1.667 57.625 56.048 -0.151 0.000 1.327 99 H CB -0.106 29.512 29.762 -0.238 0.000 1.383 99 H HN 0.414 nan 8.280 nan 0.000 0.508 100 R N -0.333 120.217 120.500 0.083 0.000 2.115 100 R HA -0.089 4.251 4.340 0.000 0.000 0.230 100 R C 2.465 178.746 176.300 -0.031 0.000 1.111 100 R CA 0.937 57.059 56.100 0.036 0.000 0.976 100 R CB -0.111 30.209 30.300 0.033 0.000 0.870 100 R HN 0.184 nan 8.270 nan 0.000 0.445 101 L N 0.529 121.730 121.223 -0.037 0.000 2.072 101 L HA -0.114 4.226 4.340 0.000 0.000 0.205 101 L C 2.222 179.050 176.870 -0.070 0.000 1.079 101 L CA 2.092 56.905 54.840 -0.044 0.000 0.752 101 L CB -0.421 41.619 42.059 -0.031 0.000 0.906 101 L HN 0.256 nan 8.230 nan 0.000 0.436 102 T N -4.447 110.040 114.554 -0.111 0.000 3.031 102 T HA 0.049 4.399 4.350 0.000 0.000 0.254 102 T C 1.595 176.192 174.700 -0.171 0.000 1.060 102 T CA 0.380 62.402 62.100 -0.129 0.000 1.135 102 T CB -0.154 68.635 68.868 -0.131 0.000 0.896 102 T HN 0.122 nan 8.240 nan 0.000 0.472 103 L N 0.696 121.758 121.223 -0.268 0.000 2.554 103 L HA 0.374 4.714 4.340 0.000 0.000 0.225 103 L C 0.718 177.499 176.870 -0.148 0.000 1.104 103 L CA 0.788 55.466 54.840 -0.269 0.000 0.866 103 L CB -1.241 40.504 42.059 -0.524 0.000 1.047 103 L HN 0.464 nan 8.230 nan 0.000 0.468 104 E N 1.108 121.243 120.200 -0.108 0.000 2.320 104 E HA -0.229 4.121 4.350 0.000 0.000 0.234 104 E C -0.440 176.138 176.600 -0.037 0.000 1.183 104 E CA 0.534 56.900 56.400 -0.057 0.000 0.713 104 E CB -0.837 28.834 29.700 -0.049 0.000 1.226 104 E HN 0.328 nan 8.360 nan 0.000 0.382 105 D N -0.860 119.534 120.400 -0.011 0.000 2.812 105 D HA 0.168 4.808 4.640 0.000 0.000 0.210 105 D C -2.749 173.604 176.300 0.088 0.000 1.260 105 D CA -1.314 52.697 54.000 0.017 0.000 0.817 105 D CB 1.483 42.298 40.800 0.024 0.000 1.694 105 D HN -0.231 nan 8.370 nan 0.000 0.530 106 P HA 0.122 nan 4.420 nan 0.000 0.272 106 P C 0.209 177.425 177.300 -0.140 0.000 1.230 106 P CA -0.538 62.525 63.100 -0.062 0.000 0.788 106 P CB 0.473 32.007 31.700 -0.277 0.000 0.949 107 V N -0.741 119.012 119.914 -0.269 0.000 2.999 107 V HA 0.233 4.353 4.120 0.000 0.000 0.307 107 V C 0.746 176.808 176.094 -0.054 0.000 1.084 107 V CA -0.103 61.889 62.300 -0.513 0.000 1.155 107 V CB -0.677 30.906 31.823 -0.399 0.000 0.975 107 V HN 0.770 nan 8.190 nan 0.000 0.490 108 T N 0.943 115.454 114.554 -0.071 0.000 2.816 108 T HA 0.408 4.758 4.350 0.000 0.000 0.282 108 T C 1.034 175.765 174.700 0.051 0.000 0.993 108 T CA -0.053 62.084 62.100 0.062 0.000 0.994 108 T CB 1.385 70.298 68.868 0.075 0.000 1.025 108 T HN 0.559 nan 8.240 nan 0.000 0.529 109 V N 0.780 120.725 119.914 0.051 0.000 2.427 109 V HA -0.092 4.028 4.120 0.000 0.000 0.248 109 V C 2.904 178.886 176.094 -0.187 0.000 1.051 109 V CA 1.865 64.155 62.300 -0.016 0.000 1.048 109 V CB -0.950 30.919 31.823 0.077 0.000 0.666 109 V HN 0.992 nan 8.190 nan 0.000 0.456 110 E N -0.115 119.957 120.200 -0.213 0.000 2.077 110 E HA -0.261 4.089 4.350 0.000 0.000 0.193 110 E C 2.174 178.601 176.600 -0.289 0.000 0.989 110 E CA 1.695 57.809 56.400 -0.476 0.000 0.800 110 E CB -0.248 29.359 29.700 -0.155 0.000 0.746 110 E HN 0.706 nan 8.360 nan 0.000 0.452 111 Y N 1.148 121.331 120.300 -0.195 0.000 2.128 111 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 111 Y C 2.348 178.148 175.900 -0.166 0.000 1.154 111 Y CA 1.607 59.619 58.100 -0.147 0.000 1.149 111 Y CB -0.337 38.051 38.460 -0.119 0.000 0.976 111 Y HN 0.070 nan 8.280 nan 0.000 0.505 112 L N -0.210 121.025 121.223 0.021 0.000 2.083 112 L HA -0.203 4.137 4.340 0.000 0.000 0.209 112 L C 1.954 178.727 176.870 -0.163 0.000 1.083 112 L CA 2.555 57.381 54.840 -0.024 0.000 0.752 112 L CB -1.288 40.751 42.059 -0.032 0.000 0.899 112 L HN 0.362 nan 8.230 nan 0.000 0.433 113 T N -0.295 114.077 114.554 -0.304 0.000 2.701 113 T HA -0.227 4.123 4.350 0.000 0.000 0.263 113 T C 1.891 176.210 174.700 -0.635 0.000 1.040 113 T CA 1.649 63.502 62.100 -0.411 0.000 1.147 113 T CB -0.233 68.314 68.868 -0.535 0.000 0.865 113 T HN 0.349 nan 8.240 nan 0.000 0.426 114 R N -0.270 119.737 120.500 -0.822 0.000 2.127 114 R HA -0.166 4.174 4.340 0.000 0.000 0.238 114 R C 2.262 178.236 176.300 -0.543 0.000 1.134 114 R CA 1.365 56.915 56.100 -0.918 0.000 0.975 114 R CB -0.468 29.452 30.300 -0.634 0.000 0.865 114 R HN 0.504 nan 8.270 nan 0.000 0.447 115 Y N 0.296 120.270 120.300 -0.543 0.000 2.184 115 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 115 Y C 1.966 177.696 175.900 -0.284 0.000 1.129 115 Y CA 1.611 59.478 58.100 -0.388 0.000 1.144 115 Y CB -0.304 37.954 38.460 -0.336 0.000 0.995 115 Y HN -0.130 nan 8.280 nan 0.000 0.513 116 V N 0.640 120.355 119.914 -0.332 0.000 2.343 116 V HA -0.326 3.794 4.120 0.000 0.000 0.247 116 V C 2.666 178.521 176.094 -0.398 0.000 1.051 116 V CA 1.853 63.930 62.300 -0.371 0.000 1.036 116 V CB -1.584 30.106 31.823 -0.222 0.000 0.654 116 V HN 0.569 nan 8.190 nan 0.000 0.451 117 A N 0.460 123.068 122.820 -0.353 0.000 1.930 117 A HA -0.064 4.256 4.320 0.000 0.000 0.217 117 A C 2.418 179.878 177.584 -0.207 0.000 1.175 117 A CA 1.817 53.711 52.037 -0.238 0.000 0.627 117 A CB -1.143 17.725 19.000 -0.220 0.000 0.815 117 A HN 0.527 nan 8.150 nan 0.000 0.443 118 G N -0.515 108.113 108.800 -0.287 0.000 2.422 118 G HA2 -0.111 3.850 3.960 0.000 0.000 0.218 118 G HA3 -0.111 3.850 3.960 0.000 0.000 0.218 118 G C 1.492 176.273 174.900 -0.198 0.000 1.146 118 G CA 1.233 46.203 45.100 -0.217 0.000 0.769 118 G HN 0.313 nan 8.290 nan 0.000 0.547 119 V N 0.472 120.179 119.914 -0.344 0.000 2.343 119 V HA -0.246 3.874 4.120 0.000 0.000 0.247 119 V C 2.892 178.961 176.094 -0.042 0.000 1.051 119 V CA 2.208 64.371 62.300 -0.228 0.000 1.036 119 V CB -0.620 30.934 31.823 -0.447 0.000 0.654 119 V HN 0.425 nan 8.190 nan 0.000 0.451 120 Q N -0.672 119.023 119.800 -0.174 0.000 2.084 120 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 120 Q C 2.444 178.525 176.000 0.134 0.000 0.978 120 Q CA 1.602 57.400 55.803 -0.009 0.000 0.844 120 Q CB -0.267 28.409 28.738 -0.103 0.000 0.898 120 Q HN 0.556 nan 8.270 nan 0.000 0.426 121 Q N 1.198 121.033 119.800 0.059 0.000 2.084 121 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 121 Q C 1.973 178.030 176.000 0.096 0.000 0.978 121 Q CA 1.375 57.219 55.803 0.067 0.000 0.844 121 Q CB -0.093 28.666 28.738 0.035 0.000 0.898 121 Q HN 0.261 nan 8.270 nan 0.000 0.426 122 R N -0.811 119.760 120.500 0.119 0.000 2.105 122 R HA -0.167 4.173 4.340 0.000 0.000 0.239 122 R C 1.535 177.915 176.300 0.132 0.000 1.135 122 R CA 1.343 57.509 56.100 0.111 0.000 0.967 122 R CB -0.135 30.236 30.300 0.119 0.000 0.861 122 R HN 0.257 nan 8.270 nan 0.000 0.442 123 Y N -0.345 119.989 120.300 0.057 0.000 2.578 123 Y HA -0.047 4.503 4.550 0.000 0.000 0.297 123 Y C 1.963 177.852 175.900 -0.018 0.000 1.176 123 Y CA 1.193 59.307 58.100 0.023 0.000 1.315 123 Y CB 0.222 38.712 38.460 0.050 0.000 1.031 123 Y HN 0.194 nan 8.280 nan 0.000 0.524 124 T N -3.383 111.232 114.554 0.102 0.000 3.023 124 T HA 0.024 4.375 4.350 0.000 0.000 0.253 124 T C 0.889 175.554 174.700 -0.057 0.000 1.038 124 T CA 0.155 62.262 62.100 0.012 0.000 0.962 124 T CB 0.006 68.878 68.868 0.006 0.000 1.018 124 T HN 0.443 nan 8.240 nan 0.000 0.521 125 Q N 0.492 120.263 119.800 -0.048 0.000 2.141 125 Q HA 0.488 4.828 4.340 0.000 0.000 0.295 125 Q C -1.129 174.824 176.000 -0.079 0.000 0.870 125 Q CA -0.563 55.195 55.803 -0.076 0.000 1.096 125 Q CB 0.739 29.440 28.738 -0.062 0.000 1.288 125 Q HN 0.169 nan 8.270 nan 0.000 0.418 126 S N 0.011 115.647 115.700 -0.106 0.000 2.513 126 S HA 0.753 5.224 4.470 0.000 0.000 0.299 126 S C 0.033 174.547 174.600 -0.144 0.000 1.087 126 S CA -0.452 57.667 58.200 -0.134 0.000 1.012 126 S CB 1.702 64.781 63.200 -0.201 0.000 1.044 126 S HN 0.508 nan 8.310 nan 0.000 0.485 127 G N 0.165 108.883 108.800 -0.137 0.000 2.483 127 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 127 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 127 G C 1.086 175.889 174.900 -0.162 0.000 1.248 127 G CA 0.182 45.188 45.100 -0.156 0.000 0.838 127 G HN 1.502 nan 8.290 nan 0.000 0.566 128 G N -0.949 107.741 108.800 -0.184 0.000 2.184 128 G HA2 -0.019 3.941 3.960 0.000 0.000 0.264 128 G HA3 -0.019 3.941 3.960 0.000 0.000 0.264 128 G C 0.399 175.346 174.900 0.079 0.000 0.975 128 G CA 1.083 46.151 45.100 -0.053 0.000 0.642 128 G HN 2.123 nan 8.290 nan 0.000 0.536 129 V N -2.408 117.483 119.914 -0.038 0.000 3.001 129 V HA 0.966 5.086 4.120 0.000 0.000 0.314 129 V C 0.021 176.098 176.094 -0.028 0.000 1.099 129 V CA -0.777 61.490 62.300 -0.056 0.000 0.989 129 V CB 1.759 33.442 31.823 -0.234 0.000 1.040 129 V HN 0.915 nan 8.190 nan 0.000 0.434 130 R N 1.935 122.429 120.500 -0.009 0.000 2.720 130 R HA 0.807 5.147 4.340 0.000 0.000 0.272 130 R C -2.836 173.452 176.300 -0.019 0.000 0.991 130 R CA -1.831 54.265 56.100 -0.007 0.000 1.010 130 R CB 1.112 31.409 30.300 -0.004 0.000 1.141 130 R HN 0.508 nan 8.270 nan 0.000 0.494 131 P HA 0.035 nan 4.420 nan 0.000 0.272 131 P C -0.990 176.271 177.300 -0.066 0.000 1.230 131 P CA -0.165 62.951 63.100 0.027 0.000 0.788 131 P CB 0.274 32.010 31.700 0.060 0.000 0.949 132 F N 0.190 120.119 119.950 -0.034 0.000 2.495 132 F HA 0.286 4.814 4.527 0.000 0.000 0.365 132 F C 1.774 177.551 175.800 -0.038 0.000 1.090 132 F CA 0.431 58.378 58.000 -0.088 0.000 1.235 132 F CB -0.005 38.886 39.000 -0.180 0.000 1.119 132 F HN 0.272 nan 8.300 nan 0.000 0.562 133 G N 3.441 112.313 108.800 0.122 0.000 3.541 133 G HA2 0.449 4.409 3.960 0.000 0.000 0.253 133 G HA3 0.449 4.409 3.960 0.000 0.000 0.253 133 G C -0.847 174.116 174.900 0.106 0.000 1.017 133 G CA -0.097 45.062 45.100 0.098 0.000 1.832 133 G HN 0.434 nan 8.290 nan 0.000 0.649 134 V N -0.321 119.660 119.914 0.112 0.000 2.932 134 V HA 0.617 4.737 4.120 0.000 0.000 0.307 134 V C -0.402 175.732 176.094 0.065 0.000 1.147 134 V CA -0.797 61.557 62.300 0.091 0.000 0.951 134 V CB 2.321 34.148 31.823 0.008 0.000 1.031 134 V HN 0.280 nan 8.190 nan 0.000 0.426 135 S N 1.674 117.425 115.700 0.086 0.000 2.526 135 S HA 0.861 5.331 4.470 0.000 0.000 0.293 135 S C -0.252 174.391 174.600 0.071 0.000 1.092 135 S CA -0.507 57.722 58.200 0.049 0.000 0.980 135 S CB 2.068 65.283 63.200 0.025 0.000 1.048 135 S HN 1.072 nan 8.310 nan 0.000 0.483 136 T N 0.411 114.987 114.554 0.037 0.000 2.916 136 T HA 0.789 5.139 4.350 0.000 0.000 0.292 136 T C -1.074 173.638 174.700 0.019 0.000 1.064 136 T CA -0.831 61.300 62.100 0.052 0.000 1.011 136 T CB 0.705 69.589 68.868 0.026 0.000 1.152 136 T HN 0.400 nan 8.240 nan 0.000 0.510 137 L N 1.818 123.051 121.223 0.016 0.000 2.376 137 L HA 0.609 4.950 4.340 0.000 0.000 0.275 137 L C -0.882 176.003 176.870 0.025 0.000 0.987 137 L CA -0.964 53.877 54.840 0.000 0.000 0.828 137 L CB 1.716 43.746 42.059 -0.049 0.000 1.249 137 L HN 0.622 nan 8.230 nan 0.000 0.409 138 I N 2.976 123.582 120.570 0.060 0.000 2.418 138 I HA 0.714 4.884 4.170 0.000 0.000 0.287 138 I C -0.190 175.966 176.117 0.065 0.000 1.008 138 I CA -0.334 60.994 61.300 0.047 0.000 1.104 138 I CB 2.011 40.032 38.000 0.034 0.000 1.264 138 I HN 0.645 nan 8.210 nan 0.000 0.438 139 A N 4.338 127.160 122.820 0.005 0.000 2.498 139 A HA 1.035 5.355 4.320 0.000 0.000 0.298 139 A C -0.291 177.244 177.584 -0.082 0.000 1.075 139 A CA -0.273 51.745 52.037 -0.033 0.000 0.714 139 A CB 2.011 20.980 19.000 -0.053 0.000 1.299 139 A HN 0.933 nan 8.150 nan 0.000 0.407 140 G N -0.837 107.860 108.800 -0.171 0.000 2.333 140 G HA2 0.498 4.458 3.960 0.000 0.000 0.288 140 G HA3 0.498 4.458 3.960 0.000 0.000 0.288 140 G C -1.918 172.777 174.900 -0.342 0.000 1.286 140 G CA -0.659 44.344 45.100 -0.162 0.000 0.865 140 G HN 0.789 nan 8.290 nan 0.000 0.506 141 F N 1.102 121.118 119.950 0.110 0.000 2.518 141 F HA 0.443 4.971 4.527 0.000 0.000 0.323 141 F C -0.200 175.720 175.800 0.200 0.000 1.129 141 F CA -0.652 57.429 58.000 0.135 0.000 0.920 141 F CB 2.135 41.200 39.000 0.107 0.000 1.160 141 F HN 0.224 nan 8.300 nan 0.000 0.440 142 D N 4.036 124.620 120.400 0.306 0.000 2.449 142 D HA 0.057 4.697 4.640 0.000 0.000 0.236 142 D C -2.046 174.359 176.300 0.175 0.000 1.149 142 D CA -1.154 52.981 54.000 0.226 0.000 0.878 142 D CB 0.455 41.351 40.800 0.159 0.000 1.198 142 D HN 0.221 nan 8.370 nan 0.000 0.446 143 P HA -0.032 nan 4.420 nan 0.000 0.218 143 P C -0.634 176.678 177.300 0.020 0.000 1.473 143 P CA 0.936 64.022 63.100 -0.024 0.000 0.957 143 P CB 0.008 31.657 31.700 -0.085 0.000 1.772 144 D N -0.293 120.153 120.400 0.076 0.000 4.183 144 D HA -0.116 4.524 4.640 0.000 0.000 0.283 144 D C -1.145 175.234 176.300 0.132 0.000 1.472 144 D CA -0.298 53.770 54.000 0.113 0.000 1.019 144 D CB -0.658 40.237 40.800 0.158 0.000 1.121 144 D HN 0.217 nan 8.370 nan 0.000 0.692 145 E N -0.255 120.147 120.200 0.337 0.000 6.659 145 E HA -0.162 4.188 4.350 0.000 0.000 0.432 145 E C -2.485 174.285 176.600 0.283 0.000 0.432 145 E CA 0.280 56.848 56.400 0.280 0.000 0.837 145 E CB -0.105 29.691 29.700 0.160 0.000 0.863 145 E HN 0.272 nan 8.360 nan 0.000 0.345 146 P HA 0.076 nan 4.420 nan 0.000 0.269 146 P C -0.896 176.252 177.300 -0.254 0.000 1.209 146 P CA 0.318 63.211 63.100 -0.346 0.000 0.776 146 P CB 0.660 32.298 31.700 -0.103 0.000 0.876 147 K N 2.106 122.289 120.400 -0.362 0.000 2.427 147 K HA 0.609 4.930 4.320 0.000 0.000 0.252 147 K C -0.909 175.628 176.600 -0.104 0.000 0.931 147 K CA -0.910 55.296 56.287 -0.136 0.000 0.793 147 K CB 2.257 34.770 32.500 0.021 0.000 1.211 147 K HN 0.392 nan 8.250 nan 0.000 0.426 148 L N 2.753 123.906 121.223 -0.116 0.000 2.516 148 L HA 0.478 4.818 4.340 0.000 0.000 0.267 148 L C -1.982 174.820 176.870 -0.112 0.000 0.957 148 L CA -0.379 54.431 54.840 -0.051 0.000 0.860 148 L CB 1.241 43.265 42.059 -0.057 0.000 1.265 148 L HN 0.593 nan 8.230 nan 0.000 0.403 149 Y N 2.427 122.782 120.300 0.091 0.000 2.602 149 Y HA 0.716 5.267 4.550 0.000 0.000 0.342 149 Y C -0.430 175.552 175.900 0.137 0.000 1.029 149 Y CA -0.549 57.658 58.100 0.179 0.000 1.080 149 Y CB 2.033 40.590 38.460 0.160 0.000 1.284 149 Y HN 0.578 nan 8.280 nan 0.000 0.485 150 Q N 1.418 121.443 119.800 0.376 0.000 2.359 150 Q HA 0.535 4.875 4.340 0.000 0.000 0.274 150 Q C -1.598 174.541 176.000 0.231 0.000 1.074 150 Q CA -0.721 55.186 55.803 0.172 0.000 0.810 150 Q CB 2.524 31.224 28.738 -0.062 0.000 1.342 150 Q HN 0.868 nan 8.270 nan 0.000 0.427 151 T N 0.047 114.676 114.554 0.126 0.000 2.907 151 T HA 0.712 5.062 4.350 0.000 0.000 0.292 151 T C -0.571 174.167 174.700 0.064 0.000 1.043 151 T CA -0.717 61.453 62.100 0.117 0.000 1.003 151 T CB 1.899 70.788 68.868 0.036 0.000 1.084 151 T HN 0.660 nan 8.240 nan 0.000 0.483 152 E N 1.229 121.470 120.200 0.069 0.000 2.378 152 E HA 0.479 4.830 4.350 0.000 0.000 0.265 152 E C -2.467 174.161 176.600 0.046 0.000 0.932 152 E CA -2.587 53.843 56.400 0.051 0.000 0.795 152 E CB 1.210 30.944 29.700 0.057 0.000 1.296 152 E HN 0.207 nan 8.360 nan 0.000 0.438 153 P HA -0.292 nan 4.420 nan 0.000 0.217 153 P C 1.495 178.837 177.300 0.070 0.000 1.151 153 P CA 2.373 65.518 63.100 0.075 0.000 0.849 153 P CB 0.023 31.769 31.700 0.078 0.000 0.787 154 S N -2.170 113.562 115.700 0.054 0.000 2.423 154 S HA 0.030 4.500 4.470 0.000 0.000 0.231 154 S C 1.794 176.427 174.600 0.055 0.000 1.014 154 S CA 1.240 59.467 58.200 0.045 0.000 0.965 154 S CB -1.247 61.975 63.200 0.038 0.000 0.785 154 S HN 0.323 nan 8.310 nan 0.000 0.495 155 G N 0.458 109.294 108.800 0.061 0.000 2.184 155 G HA2 -0.163 3.797 3.960 0.000 0.000 0.206 155 G HA3 -0.163 3.797 3.960 0.000 0.000 0.206 155 G C -0.002 174.977 174.900 0.131 0.000 0.995 155 G CA -0.106 45.032 45.100 0.063 0.000 0.651 155 G HN 0.538 nan 8.290 nan 0.000 0.511 156 I N 1.472 122.117 120.570 0.126 0.000 2.529 156 I HA 0.519 4.689 4.170 0.000 0.000 0.284 156 I C 0.617 176.872 176.117 0.230 0.000 1.082 156 I CA -0.678 60.707 61.300 0.141 0.000 1.406 156 I CB 0.589 38.636 38.000 0.078 0.000 1.405 156 I HN 0.330 nan 8.210 nan 0.000 0.548 157 Y N 3.865 124.210 120.300 0.076 0.000 2.615 157 Y HA 0.833 5.383 4.550 0.000 0.000 0.341 157 Y C -0.751 175.259 175.900 0.183 0.000 1.089 157 Y CA -1.242 56.937 58.100 0.131 0.000 1.049 157 Y CB 1.406 39.915 38.460 0.082 0.000 1.296 157 Y HN 0.565 nan 8.280 nan 0.000 0.470 158 S N -0.030 115.856 115.700 0.309 0.000 2.611 158 S HA 0.620 5.091 4.470 0.000 0.000 0.270 158 S C -1.304 173.440 174.600 0.241 0.000 1.131 158 S CA -0.628 57.666 58.200 0.157 0.000 0.826 158 S CB 0.723 63.881 63.200 -0.070 0.000 1.095 158 S HN 1.453 nan 8.310 nan 0.000 0.461 159 S N -0.236 115.351 115.700 -0.188 0.000 2.578 159 S HA 0.838 5.308 4.470 0.000 0.000 0.283 159 S C -1.397 172.957 174.600 -0.409 0.000 1.195 159 S CA -0.603 57.296 58.200 -0.502 0.000 1.050 159 S CB 0.093 62.714 63.200 -0.965 0.000 1.012 159 S HN 0.744 nan 8.310 nan 0.000 0.511 160 W N 0.159 121.284 121.300 -0.292 0.000 2.950 160 W HA 0.549 5.209 4.660 0.000 0.000 0.340 160 W C 1.101 177.477 176.519 -0.239 0.000 1.139 160 W CA -0.831 56.384 57.345 -0.217 0.000 1.188 160 W CB 1.607 30.964 29.460 -0.172 0.000 1.426 160 W HN 0.659 nan 8.180 nan 0.000 0.531 161 S N 1.058 116.727 115.700 -0.053 0.000 2.387 161 S HA 0.326 4.796 4.470 0.000 0.000 0.226 161 S C 0.398 174.770 174.600 -0.380 0.000 1.026 161 S CA 1.172 59.240 58.200 -0.220 0.000 0.972 161 S CB -0.029 62.973 63.200 -0.330 0.000 0.814 161 S HN 0.501 nan 8.310 nan 0.000 0.477 162 A N 0.231 122.880 122.820 -0.284 0.000 2.605 162 A HA 0.755 5.075 4.320 0.000 0.000 0.294 162 A C -1.301 176.230 177.584 -0.088 0.000 1.062 162 A CA -0.581 51.312 52.037 -0.240 0.000 0.682 162 A CB 1.576 20.320 19.000 -0.426 0.000 1.278 162 A HN 0.080 nan 8.150 nan 0.000 0.410 163 Q N -0.270 119.423 119.800 -0.179 0.000 2.633 163 Q HA 0.755 5.096 4.340 0.000 0.000 0.289 163 Q C -1.117 174.702 176.000 -0.301 0.000 0.940 163 Q CA 0.282 55.858 55.803 -0.378 0.000 0.785 163 Q CB 1.872 30.096 28.738 -0.856 0.000 1.467 163 Q HN 1.520 nan 8.270 nan 0.000 0.401 164 T N 1.592 115.948 114.554 -0.331 0.000 2.868 164 T HA 0.855 5.205 4.350 0.000 0.000 0.306 164 T C -1.421 173.141 174.700 -0.230 0.000 1.224 164 T CA -0.243 61.725 62.100 -0.221 0.000 1.012 164 T CB 0.678 69.463 68.868 -0.138 0.000 1.221 164 T HN 0.748 nan 8.240 nan 0.000 0.499 165 I N -0.329 120.139 120.570 -0.170 0.000 3.102 165 I HA 0.885 5.055 4.170 0.000 0.000 0.310 165 I C 0.140 176.197 176.117 -0.099 0.000 1.246 165 I CA -0.624 60.595 61.300 -0.135 0.000 0.979 165 I CB 1.633 39.559 38.000 -0.124 0.000 1.267 165 I HN 1.181 nan 8.210 nan 0.000 0.451 166 G N 3.102 111.861 108.800 -0.069 0.000 2.549 166 G HA2 -0.069 3.891 3.960 0.000 0.000 0.404 166 G HA3 -0.069 3.891 3.960 0.000 0.000 0.404 166 G C -0.624 174.247 174.900 -0.048 0.000 1.292 166 G CA -0.401 44.665 45.100 -0.057 0.000 0.935 166 G HN 1.275 nan 8.290 nan 0.000 0.512 167 R N 0.150 120.624 120.500 -0.043 0.000 2.522 167 R HA 0.414 4.754 4.340 0.000 0.000 0.284 167 R C 0.707 176.982 176.300 -0.041 0.000 1.032 167 R CA 0.700 56.779 56.100 -0.036 0.000 1.049 167 R CB -0.312 29.969 30.300 -0.032 0.000 0.956 167 R HN 1.063 nan 8.270 nan 0.000 0.422 168 N N 0.242 118.923 118.700 -0.032 0.000 2.800 168 N HA -0.273 4.467 4.740 0.000 0.000 0.250 168 N C 0.478 175.966 175.510 -0.036 0.000 1.078 168 N CA 1.056 54.088 53.050 -0.030 0.000 0.804 168 N CB -0.897 37.569 38.487 -0.035 0.000 1.135 168 N HN 0.873 nan 8.380 nan 0.000 0.565 169 S N -0.531 115.143 115.700 -0.043 0.000 2.447 169 S HA -0.097 4.374 4.470 0.000 0.000 0.233 169 S C 1.677 176.255 174.600 -0.035 0.000 1.006 169 S CA 1.092 59.259 58.200 -0.055 0.000 0.957 169 S CB 0.067 63.221 63.200 -0.076 0.000 0.773 169 S HN 0.276 nan 8.310 nan 0.000 0.507 170 K N 1.539 121.927 120.400 -0.020 0.000 2.026 170 K HA -0.018 4.302 4.320 0.000 0.000 0.208 170 K C 2.288 178.896 176.600 0.014 0.000 1.048 170 K CA 2.100 58.386 56.287 -0.001 0.000 0.929 170 K CB -1.085 31.418 32.500 0.004 0.000 0.713 170 K HN 0.465 nan 8.250 nan 0.000 0.439 171 T N -0.048 114.513 114.554 0.010 0.000 2.643 171 T HA -0.157 4.193 4.350 0.000 0.000 0.264 171 T C 1.737 176.467 174.700 0.051 0.000 1.045 171 T CA 1.617 63.733 62.100 0.026 0.000 1.155 171 T CB -0.521 68.350 68.868 0.005 0.000 0.863 171 T HN 0.147 nan 8.240 nan 0.000 0.420 172 V N 1.527 121.451 119.914 0.018 0.000 2.720 172 V HA -0.088 4.032 4.120 0.000 0.000 0.256 172 V C 2.434 178.587 176.094 0.098 0.000 1.082 172 V CA 1.897 64.217 62.300 0.034 0.000 1.101 172 V CB -0.580 31.218 31.823 -0.041 0.000 0.693 172 V HN 0.357 nan 8.190 nan 0.000 0.479 173 R N -0.573 119.957 120.500 0.050 0.000 2.090 173 R HA -0.133 4.207 4.340 0.000 0.000 0.228 173 R C 2.253 178.606 176.300 0.089 0.000 1.110 173 R CA 1.677 57.805 56.100 0.047 0.000 0.973 173 R CB -0.181 30.122 30.300 0.004 0.000 0.869 173 R HN 0.538 nan 8.270 nan 0.000 0.440 174 E N 0.093 120.349 120.200 0.093 0.000 2.058 174 E HA -0.207 4.144 4.350 0.000 0.000 0.194 174 E C 1.471 178.140 176.600 0.115 0.000 0.997 174 E CA 1.496 57.950 56.400 0.090 0.000 0.801 174 E CB -0.386 29.364 29.700 0.082 0.000 0.746 174 E HN 0.334 nan 8.360 nan 0.000 0.450 175 F N 0.532 120.493 119.950 0.018 0.000 2.120 175 F HA -0.212 4.315 4.527 0.000 0.000 0.300 175 F C 1.757 177.583 175.800 0.044 0.000 1.095 175 F CA 1.445 59.460 58.000 0.025 0.000 1.249 175 F CB -0.134 38.876 39.000 0.017 0.000 0.995 175 F HN 0.003 nan 8.300 nan 0.000 0.480 176 L N -0.054 121.285 121.223 0.194 0.000 2.109 176 L HA -0.157 4.184 4.340 0.000 0.000 0.207 176 L C 2.313 179.215 176.870 0.053 0.000 1.086 176 L CA 1.376 56.286 54.840 0.116 0.000 0.760 176 L CB -0.743 41.401 42.059 0.142 0.000 0.910 176 L HN 0.167 nan 8.230 nan 0.000 0.437 177 E N 0.787 121.015 120.200 0.046 0.000 2.204 177 E HA -0.174 4.176 4.350 0.000 0.000 0.194 177 E C 0.995 177.604 176.600 0.014 0.000 0.989 177 E CA 0.806 57.234 56.400 0.046 0.000 0.824 177 E CB 0.061 29.791 29.700 0.049 0.000 0.756 177 E HN 0.461 nan 8.360 nan 0.000 0.477 178 K N -0.120 120.252 120.400 -0.047 0.000 3.010 178 K HA 0.239 4.559 4.320 0.000 0.000 0.211 178 K C 0.113 176.605 176.600 -0.180 0.000 1.146 178 K CA -0.125 56.113 56.287 -0.081 0.000 1.070 178 K CB 0.506 32.965 32.500 -0.068 0.000 0.908 178 K HN -0.122 nan 8.250 nan 0.000 0.463 179 N N -0.151 118.447 118.700 -0.170 0.000 1.872 179 N HA 0.019 4.759 4.740 0.000 0.000 0.223 179 N C -1.385 174.080 175.510 -0.074 0.000 1.424 179 N CA -0.107 52.796 53.050 -0.245 0.000 0.710 179 N CB 0.500 38.593 38.487 -0.657 0.000 1.074 179 N HN 0.273 nan 8.380 nan 0.000 0.544 183 P HA 0.101 nan 4.420 nan 0.000 0.237 183 P C 0.621 177.927 177.300 0.010 0.000 1.149 183 P CA 0.557 63.637 63.100 -0.032 0.000 1.254 183 P CB -0.448 31.263 31.700 0.018 0.000 1.382 184 A N 2.431 125.252 122.820 0.001 0.000 2.292 184 A HA -0.015 4.305 4.320 0.000 0.000 0.209 184 A C 0.817 178.421 177.584 0.033 0.000 1.209 184 A CA 1.155 53.203 52.037 0.018 0.000 0.746 184 A CB -0.443 18.562 19.000 0.007 0.000 0.764 184 A HN 0.382 nan 8.150 nan 0.000 0.492 185 T N -2.198 112.382 114.554 0.043 0.000 2.916 185 T HA 0.315 4.666 4.350 0.000 0.000 0.305 185 T C 1.117 175.860 174.700 0.071 0.000 1.119 185 T CA -0.382 61.750 62.100 0.054 0.000 1.008 185 T CB 1.926 70.825 68.868 0.052 0.000 1.129 185 T HN -0.117 nan 8.240 nan 0.000 0.480 186 V N 1.682 121.641 119.914 0.074 0.000 2.380 186 V HA -0.179 3.942 4.120 0.000 0.000 0.251 186 V C 2.463 178.616 176.094 0.098 0.000 1.063 186 V CA 2.207 64.556 62.300 0.081 0.000 1.055 186 V CB -0.463 31.406 31.823 0.075 0.000 0.657 186 V HN 0.954 nan 8.190 nan 0.000 0.455 187 E N 0.738 121.016 120.200 0.130 0.000 2.015 187 E HA -0.267 4.083 4.350 0.000 0.000 0.191 187 E C 2.233 178.967 176.600 0.224 0.000 0.991 187 E CA 1.541 58.075 56.400 0.224 0.000 0.802 187 E CB -0.154 29.653 29.700 0.179 0.000 0.759 187 E HN 0.869 nan 8.360 nan 0.000 0.447 188 E N -0.060 120.224 120.200 0.140 0.000 2.409 188 E HA -0.162 4.188 4.350 0.000 0.000 0.198 188 E C 2.094 178.756 176.600 0.102 0.000 1.024 188 E CA 0.845 57.316 56.400 0.120 0.000 0.861 188 E CB -0.295 29.447 29.700 0.070 0.000 0.788 188 E HN 0.233 nan 8.360 nan 0.000 0.521 189 C N 0.193 119.546 119.300 0.089 0.000 2.505 189 C HA 0.053 4.513 4.460 0.000 0.000 0.279 189 C C 2.526 177.542 174.990 0.043 0.000 1.316 189 C CA 0.337 59.401 59.018 0.077 0.000 1.720 189 C CB -0.612 27.175 27.740 0.079 0.000 2.050 189 C HN 0.394 nan 8.230 nan 0.000 0.493 190 V N 1.428 121.333 119.914 -0.014 0.000 2.594 190 V HA -0.178 3.942 4.120 0.000 0.000 0.253 190 V C 2.557 178.535 176.094 -0.193 0.000 1.069 190 V CA 2.156 64.345 62.300 -0.185 0.000 1.082 190 V CB -0.849 30.716 31.823 -0.430 0.000 0.680 190 V HN 0.600 nan 8.190 nan 0.000 0.469 191 K N 0.012 120.428 120.400 0.027 0.000 2.031 191 K HA -0.160 4.160 4.320 0.000 0.000 0.205 191 K C 2.164 178.839 176.600 0.126 0.000 1.049 191 K CA 1.355 57.745 56.287 0.172 0.000 0.939 191 K CB -0.177 32.486 32.500 0.271 0.000 0.717 191 K HN 0.348 nan 8.250 nan 0.000 0.438 192 L N 1.391 122.694 121.223 0.132 0.000 2.131 192 L HA -0.123 4.218 4.340 0.000 0.000 0.210 192 L C 1.934 178.907 176.870 0.172 0.000 1.092 192 L CA 1.874 56.831 54.840 0.196 0.000 0.759 192 L CB -0.666 41.507 42.059 0.190 0.000 0.903 192 L HN 0.173 nan 8.230 nan 0.000 0.435 193 T N -1.325 113.273 114.554 0.073 0.000 2.737 193 T HA -0.130 4.220 4.350 0.000 0.000 0.265 193 T C 1.941 176.614 174.700 -0.044 0.000 1.038 193 T CA 1.614 63.722 62.100 0.012 0.000 1.144 193 T CB -0.279 68.569 68.868 -0.034 0.000 0.866 193 T HN 0.193 nan 8.240 nan 0.000 0.434 194 V N 1.389 121.267 119.914 -0.060 0.000 2.343 194 V HA -0.162 3.958 4.120 0.000 0.000 0.247 194 V C 2.605 178.644 176.094 -0.092 0.000 1.051 194 V CA 1.568 63.824 62.300 -0.073 0.000 1.036 194 V CB -0.599 31.197 31.823 -0.046 0.000 0.654 194 V HN 0.350 nan 8.190 nan 0.000 0.451 195 R N 0.959 121.424 120.500 -0.058 0.000 2.097 195 R HA -0.194 4.146 4.340 0.000 0.000 0.236 195 R C 2.702 178.651 176.300 -0.585 0.000 1.135 195 R CA 2.077 58.078 56.100 -0.165 0.000 0.934 195 R CB -0.742 29.622 30.300 0.107 0.000 0.846 195 R HN 0.704 nan 8.270 nan 0.000 0.431 196 S N 0.899 116.213 115.700 -0.642 0.000 2.387 196 S HA -0.166 4.304 4.470 0.000 0.000 0.230 196 S C 2.037 176.373 174.600 -0.439 0.000 1.035 196 S CA 1.208 58.925 58.200 -0.805 0.000 1.014 196 S CB -0.505 62.618 63.200 -0.128 0.000 0.836 196 S HN 0.257 nan 8.310 nan 0.000 0.466 197 L N 0.507 121.570 121.223 -0.267 0.000 2.109 197 L HA 0.103 4.443 4.340 0.000 0.000 0.207 197 L C 2.531 179.294 176.870 -0.178 0.000 1.086 197 L CA 0.833 55.564 54.840 -0.182 0.000 0.760 197 L CB -0.490 41.492 42.059 -0.129 0.000 0.910 197 L HN 0.317 nan 8.230 nan 0.000 0.437 198 L N -0.467 120.639 121.223 -0.194 0.000 2.265 198 L HA -0.175 4.165 4.340 0.000 0.000 0.215 198 L C 2.390 179.166 176.870 -0.156 0.000 1.117 198 L CA 0.698 55.450 54.840 -0.147 0.000 0.782 198 L CB -0.522 41.464 42.059 -0.122 0.000 0.914 198 L HN 0.294 nan 8.230 nan 0.000 0.441 199 E N -0.312 119.745 120.200 -0.239 0.000 2.333 199 E HA -0.125 4.225 4.350 0.000 0.000 0.198 199 E C 1.801 178.336 176.600 -0.109 0.000 1.007 199 E CA 0.958 57.247 56.400 -0.184 0.000 0.845 199 E CB 0.213 29.759 29.700 -0.258 0.000 0.766 199 E HN 0.401 nan 8.360 nan 0.000 0.507 200 V N -1.010 118.838 119.914 -0.109 0.000 3.368 200 V HA -0.028 4.092 4.120 0.000 0.000 0.255 200 V C 1.915 177.969 176.094 -0.066 0.000 1.466 200 V CA 0.204 62.459 62.300 -0.076 0.000 1.095 200 V CB 0.731 32.510 31.823 -0.074 0.000 0.899 200 V HN -0.052 nan 8.190 nan 0.000 0.440 201 V N -0.081 119.787 119.914 -0.075 0.000 2.759 201 V HA -0.076 4.044 4.120 0.000 0.000 0.256 201 V C 0.819 176.885 176.094 -0.048 0.000 1.080 201 V CA 0.882 63.144 62.300 -0.062 0.000 1.101 201 V CB -0.729 31.054 31.823 -0.067 0.000 0.698 201 V HN 0.761 nan 8.190 nan 0.000 0.477 202 Q N 0.362 120.134 119.800 -0.048 0.000 2.420 202 Q HA -0.169 4.171 4.340 0.000 0.000 0.359 202 Q C 0.436 176.418 176.000 -0.030 0.000 1.403 202 Q CA 1.214 56.995 55.803 -0.035 0.000 0.982 202 Q CB -2.284 26.437 28.738 -0.029 0.000 1.137 202 Q HN 0.720 nan 8.270 nan 0.000 0.317 207 A N 1.653 124.466 122.820 -0.011 0.000 1.908 207 A HA -0.047 4.273 4.320 0.000 0.000 0.218 207 A C 2.163 179.742 177.584 -0.008 0.000 1.181 207 A CA 2.308 54.343 52.037 -0.004 0.000 0.627 207 A CB -0.124 18.878 19.000 0.003 0.000 0.818 207 A HN 0.886 nan 8.150 nan 0.000 0.445 208 K N -0.554 119.840 120.400 -0.010 0.000 2.444 208 K HA 0.137 4.458 4.320 0.000 0.000 0.193 208 K C 0.275 176.863 176.600 -0.020 0.000 1.024 208 K CA 0.723 57.003 56.287 -0.012 0.000 1.077 208 K CB -0.040 32.455 32.500 -0.009 0.000 0.833 208 K HN 0.323 nan 8.250 nan 0.000 0.517 209 N N 0.948 119.632 118.700 -0.025 0.000 2.273 209 N HA 0.202 4.942 4.740 0.000 0.000 0.231 209 N C -0.851 174.633 175.510 -0.044 0.000 1.134 209 N CA 0.007 53.037 53.050 -0.034 0.000 0.856 209 N CB 0.830 39.296 38.487 -0.034 0.000 1.068 209 N HN 0.212 nan 8.380 nan 0.000 0.510 210 I N 1.625 122.170 120.570 -0.042 0.000 2.563 210 I HA 0.128 4.298 4.170 0.000 0.000 0.285 210 I C -0.741 175.346 176.117 -0.049 0.000 1.123 210 I CA -0.534 60.735 61.300 -0.052 0.000 1.059 210 I CB 1.941 39.910 38.000 -0.052 0.000 1.229 210 I HN 0.018 nan 8.210 nan 0.000 0.442 211 E N 7.604 127.769 120.200 -0.058 0.000 2.207 211 E HA 0.793 5.143 4.350 0.000 0.000 0.270 211 E C -1.182 175.380 176.600 -0.064 0.000 0.927 211 E CA -0.836 55.532 56.400 -0.053 0.000 0.799 211 E CB 2.993 32.665 29.700 -0.047 0.000 1.172 211 E HN 0.369 nan 8.360 nan 0.000 0.404 212 I N 1.433 121.966 120.570 -0.061 0.000 2.730 212 I HA 0.360 4.530 4.170 0.000 0.000 0.298 212 I C -0.783 175.304 176.117 -0.050 0.000 1.089 212 I CA -0.881 60.376 61.300 -0.072 0.000 1.041 212 I CB 2.623 40.556 38.000 -0.111 0.000 1.235 212 I HN 0.610 nan 8.210 nan 0.000 0.423 213 T N 4.061 118.590 114.554 -0.042 0.000 2.881 213 T HA 0.469 4.819 4.350 0.000 0.000 0.290 213 T C -0.629 174.066 174.700 -0.008 0.000 1.000 213 T CA -0.389 61.700 62.100 -0.018 0.000 0.978 213 T CB 2.321 71.182 68.868 -0.011 0.000 0.997 213 T HN 0.189 nan 8.240 nan 0.000 0.443 214 V N 3.448 123.369 119.914 0.011 0.000 2.435 214 V HA 0.641 4.761 4.120 0.000 0.000 0.290 214 V C -0.232 175.904 176.094 0.070 0.000 1.030 214 V CA -0.730 61.591 62.300 0.035 0.000 0.881 214 V CB 1.750 33.594 31.823 0.034 0.000 0.983 214 V HN 0.648 nan 8.190 nan 0.000 0.445 215 V N 6.499 126.480 119.914 0.112 0.000 2.444 215 V HA 0.597 4.718 4.120 0.000 0.000 0.294 215 V C -0.255 176.047 176.094 0.348 0.000 1.022 215 V CA -0.402 62.009 62.300 0.185 0.000 0.850 215 V CB 1.506 33.422 31.823 0.155 0.000 0.992 215 V HN 0.962 nan 8.190 nan 0.000 0.426 216 K N 5.938 126.493 120.400 0.257 0.000 2.313 216 K HA 0.641 4.961 4.320 0.000 0.000 0.235 216 K C -2.725 173.721 176.600 -0.258 0.000 1.035 216 K CA -2.037 54.298 56.287 0.081 0.000 0.868 216 K CB 1.692 34.180 32.500 -0.021 0.000 1.232 216 K HN 0.376 nan 8.250 nan 0.000 0.459 217 P HA -0.050 nan 4.420 nan 0.000 0.269 217 P C -1.127 176.018 177.300 -0.259 0.000 1.217 217 P CA 0.466 63.049 63.100 -0.861 0.000 0.783 217 P CB 0.227 31.460 31.700 -0.777 0.000 0.898 218 D N 0.573 120.904 120.400 -0.115 0.000 2.699 218 D HA -0.149 4.492 4.640 0.000 0.000 0.239 218 D C -0.448 175.864 176.300 0.021 0.000 1.136 218 D CA 1.379 55.362 54.000 -0.029 0.000 0.668 218 D CB -2.196 38.571 40.800 -0.055 0.000 1.060 218 D HN 0.418 nan 8.370 nan 0.000 0.429 219 S N -1.342 114.415 115.700 0.095 0.000 3.698 219 S HA -0.252 4.218 4.470 0.000 0.000 0.338 219 S C 0.017 174.662 174.600 0.074 0.000 1.089 219 S CA 0.845 59.114 58.200 0.115 0.000 0.991 219 S CB -0.630 62.624 63.200 0.090 0.000 0.909 219 S HN 0.571 nan 8.310 nan 0.000 0.485 220 D N 1.103 121.541 120.400 0.062 0.000 2.500 220 D HA 0.572 5.212 4.640 0.000 0.000 0.219 220 D C -0.326 176.015 176.300 0.069 0.000 1.137 220 D CA -0.153 53.873 54.000 0.044 0.000 0.946 220 D CB 0.024 40.830 40.800 0.009 0.000 1.022 220 D HN 0.416 nan 8.370 nan 0.000 0.518 221 I N 2.648 123.257 120.570 0.064 0.000 2.465 221 I HA 0.460 4.630 4.170 0.000 0.000 0.291 221 I C -0.622 175.521 176.117 0.043 0.000 1.014 221 I CA -0.981 60.356 61.300 0.062 0.000 1.093 221 I CB 2.287 40.324 38.000 0.062 0.000 1.267 221 I HN 0.021 nan 8.210 nan 0.000 0.431 222 V N 5.266 125.202 119.914 0.038 0.000 2.969 222 V HA 0.859 4.979 4.120 0.000 0.000 0.304 222 V C -1.222 174.884 176.094 0.019 0.000 1.192 222 V CA -0.333 61.983 62.300 0.027 0.000 0.962 222 V CB 2.103 33.943 31.823 0.028 0.000 1.045 222 V HN 0.808 nan 8.190 nan 0.000 0.428 223 A N 5.749 128.577 122.820 0.014 0.000 2.305 223 A HA 0.856 5.176 4.320 0.000 0.000 0.322 223 A C -0.892 176.695 177.584 0.006 0.000 1.187 223 A CA -0.535 51.505 52.037 0.004 0.000 0.825 223 A CB 0.987 19.988 19.000 0.002 0.000 1.164 223 A HN 0.857 nan 8.150 nan 0.000 0.498 224 L N 1.618 122.840 121.223 -0.003 0.000 2.453 224 L HA 0.389 4.729 4.340 0.000 0.000 0.261 224 L C 1.284 178.159 176.870 0.009 0.000 1.179 224 L CA 0.668 55.512 54.840 0.007 0.000 0.813 224 L CB 1.026 43.081 42.059 -0.007 0.000 1.110 224 L HN 0.853 nan 8.230 nan 0.000 0.466 225 S N -0.568 115.145 115.700 0.022 0.000 2.713 225 S HA 0.372 4.843 4.470 0.000 0.000 0.283 225 S C 1.130 175.744 174.600 0.022 0.000 1.161 225 S CA -0.261 57.950 58.200 0.019 0.000 0.999 225 S CB 1.195 64.408 63.200 0.021 0.000 1.039 225 S HN 0.509 nan 8.310 nan 0.000 0.548 226 S N 1.352 117.062 115.700 0.016 0.000 2.368 226 S HA -0.203 4.267 4.470 0.000 0.000 0.226 226 S C 1.731 176.350 174.600 0.031 0.000 1.044 226 S CA 2.150 60.360 58.200 0.017 0.000 1.062 226 S CB -0.839 62.367 63.200 0.011 0.000 0.931 226 S HN 0.836 nan 8.310 nan 0.000 0.440 227 E N 1.457 121.677 120.200 0.032 0.000 2.021 227 E HA -0.174 4.177 4.350 0.000 0.000 0.200 227 E C 2.092 178.732 176.600 0.066 0.000 1.015 227 E CA 1.517 57.940 56.400 0.038 0.000 0.824 227 E CB -0.513 29.205 29.700 0.029 0.000 0.762 227 E HN 0.599 nan 8.360 nan 0.000 0.454 228 E N 0.172 120.419 120.200 0.079 0.000 2.136 228 E HA -0.245 4.105 4.350 0.000 0.000 0.202 228 E C 2.172 178.918 176.600 0.243 0.000 1.019 228 E CA 1.441 57.924 56.400 0.140 0.000 0.819 228 E CB -0.377 29.395 29.700 0.120 0.000 0.739 228 E HN 0.330 nan 8.360 nan 0.000 0.458 229 I N 0.730 121.388 120.570 0.148 0.000 2.277 229 I HA -0.187 3.983 4.170 0.000 0.000 0.243 229 I C 2.338 178.547 176.117 0.154 0.000 1.094 229 I CA 0.763 62.145 61.300 0.136 0.000 1.393 229 I CB -0.312 37.706 38.000 0.030 0.000 1.078 229 I HN 0.042 nan 8.210 nan 0.000 0.417 230 N N 1.067 119.821 118.700 0.090 0.000 2.192 230 N HA -0.251 4.489 4.740 0.000 0.000 0.188 230 N C 1.877 177.428 175.510 0.068 0.000 1.013 230 N CA 1.602 54.689 53.050 0.062 0.000 0.863 230 N CB -0.039 38.470 38.487 0.037 0.000 0.990 230 N HN 0.354 nan 8.380 nan 0.000 0.430 231 Q N -1.605 118.242 119.800 0.078 0.000 2.119 231 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 231 Q C 1.466 177.462 176.000 -0.006 0.000 0.972 231 Q CA 1.284 57.095 55.803 0.014 0.000 0.847 231 Q CB -0.160 28.561 28.738 -0.028 0.000 0.903 231 Q HN 0.568 nan 8.270 nan 0.000 0.433 232 Y N -0.165 120.136 120.300 0.002 0.000 2.242 232 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 232 Y C 2.310 178.211 175.900 0.001 0.000 1.137 232 Y CA 0.869 58.972 58.100 0.005 0.000 1.181 232 Y CB -0.174 38.289 38.460 0.006 0.000 0.989 232 Y HN -0.098 nan 8.280 nan 0.000 0.527 233 V N -0.742 119.263 119.914 0.152 0.000 2.255 233 V HA -0.337 3.783 4.120 0.000 0.000 0.247 233 V C 2.189 178.310 176.094 0.045 0.000 1.051 233 V CA 2.409 64.755 62.300 0.076 0.000 1.018 233 V CB -1.217 30.634 31.823 0.046 0.000 0.641 233 V HN 0.427 nan 8.190 nan 0.000 0.445 234 T N -0.567 114.005 114.554 0.031 0.000 2.607 234 T HA -0.352 3.998 4.350 0.000 0.000 0.267 234 T C 1.922 176.624 174.700 0.003 0.000 1.049 234 T CA 2.122 64.228 62.100 0.010 0.000 1.162 234 T CB -0.369 68.498 68.868 -0.001 0.000 0.863 234 T HN 0.526 nan 8.240 nan 0.000 0.424 235 Q N 0.039 119.833 119.800 -0.010 0.000 2.234 235 Q HA -0.070 4.271 4.340 0.000 0.000 0.206 235 Q C 2.160 178.166 176.000 0.010 0.000 0.980 235 Q CA 1.072 56.864 55.803 -0.019 0.000 0.869 235 Q CB -0.219 28.480 28.738 -0.066 0.000 0.912 235 Q HN 0.582 nan 8.270 nan 0.000 0.436 236 I N -0.148 120.442 120.570 0.033 0.000 2.480 236 I HA -0.146 4.025 4.170 0.000 0.000 0.251 236 I C 1.705 177.842 176.117 0.034 0.000 1.124 236 I CA 0.716 62.044 61.300 0.047 0.000 1.444 236 I CB -0.194 37.846 38.000 0.067 0.000 1.098 236 I HN 0.194 nan 8.210 nan 0.000 0.428 237 E N 0.746 120.960 120.200 0.024 0.000 2.338 237 E HA -0.208 4.142 4.350 0.000 0.000 0.197 237 E C 2.036 178.645 176.600 0.015 0.000 1.007 237 E CA 0.761 57.171 56.400 0.017 0.000 0.849 237 E CB 0.059 29.766 29.700 0.011 0.000 0.774 237 E HN 0.573 nan 8.360 nan 0.000 0.506 238 Q N 0.295 120.103 119.800 0.013 0.000 2.096 238 Q HA -0.113 4.228 4.340 0.000 0.000 0.197 238 Q C 1.896 177.905 176.000 0.014 0.000 0.964 238 Q CA 0.631 56.440 55.803 0.010 0.000 0.838 238 Q CB 0.164 28.904 28.738 0.003 0.000 0.906 238 Q HN 0.185 nan 8.270 nan 0.000 0.444 239 E N 1.338 121.550 120.200 0.020 0.000 2.171 239 E HA -0.212 4.138 4.350 0.000 0.000 0.197 239 E C 1.644 178.260 176.600 0.027 0.000 0.997 239 E CA 1.238 57.653 56.400 0.025 0.000 0.810 239 E CB -0.056 29.667 29.700 0.038 0.000 0.738 239 E HN 0.371 nan 8.360 nan 0.000 0.467 240 K N 0.645 121.061 120.400 0.028 0.000 2.005 240 K HA -0.060 4.261 4.320 0.000 0.000 0.206 240 K C 2.363 178.975 176.600 0.019 0.000 1.044 240 K CA 0.865 57.168 56.287 0.027 0.000 0.942 240 K CB -0.152 32.365 32.500 0.027 0.000 0.727 240 K HN 0.069 nan 8.250 nan 0.000 0.439 241 Q N 1.137 120.946 119.800 0.015 0.000 2.170 241 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 241 Q C 0.685 176.691 176.000 0.009 0.000 0.976 241 Q CA 1.090 56.900 55.803 0.011 0.000 0.858 241 Q CB 0.029 28.772 28.738 0.008 0.000 0.907 241 Q HN 0.327 nan 8.270 nan 0.000 0.433 242 E N 0.777 120.983 120.200 0.010 0.000 2.352 242 E HA -0.029 4.322 4.350 0.000 0.000 0.197 242 E C 0.011 176.617 176.600 0.009 0.000 1.224 242 E CA -0.006 56.399 56.400 0.008 0.000 1.118 242 E CB 0.028 29.732 29.700 0.008 0.000 1.198 242 E HN 0.200 nan 8.360 nan 0.000 0.454 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481