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 1g65_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSIFS PDGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDRDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNEXPPATV 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 0.000 174.944 174.900 0.074 0.000 0.946 7 G CA 0.000 45.129 45.100 0.047 0.000 0.502 8 Y N 4.121 124.405 120.300 -0.027 0.000 2.697 8 Y HA 0.419 4.969 4.550 0.000 0.000 0.349 8 Y C 0.102 175.978 175.900 -0.039 0.000 1.120 8 Y CA -0.512 57.570 58.100 -0.030 0.000 1.468 8 Y CB 0.682 39.123 38.460 -0.031 0.000 1.182 8 Y HN 0.256 nan 8.280 nan 0.000 0.525 9 D N 4.546 124.667 120.400 -0.465 0.000 2.837 9 D HA 0.088 4.728 4.640 0.000 0.000 0.340 9 D C -0.066 175.979 176.300 -0.426 0.000 1.451 9 D CA -0.383 53.386 54.000 -0.385 0.000 0.798 9 D CB -0.062 40.624 40.800 -0.190 0.000 1.169 9 D HN 0.293 nan 8.370 nan 0.000 0.449 10 R N 0.918 121.007 120.500 -0.685 0.000 2.491 10 R HA 0.441 4.781 4.340 0.000 0.000 0.283 10 R C -0.196 175.940 176.300 -0.274 0.000 1.072 10 R CA -0.155 55.701 56.100 -0.406 0.000 1.048 10 R CB 1.047 31.119 30.300 -0.380 0.000 0.983 10 R HN 0.258 nan 8.270 nan 0.000 0.450 11 A N 6.117 128.835 122.820 -0.170 0.000 2.444 11 A HA 0.124 4.444 4.320 0.000 0.000 0.287 11 A C 1.323 178.844 177.584 -0.105 0.000 1.195 11 A CA -0.111 51.846 52.037 -0.134 0.000 0.858 11 A CB 0.025 18.960 19.000 -0.107 0.000 1.117 11 A HN 0.832 nan 8.150 nan 0.000 0.521 12 L N 1.851 123.014 121.223 -0.099 0.000 2.253 12 L HA 0.057 4.397 4.340 0.000 0.000 0.205 12 L C 0.824 177.652 176.870 -0.071 0.000 1.078 12 L CA 0.531 55.338 54.840 -0.055 0.000 0.805 12 L CB -0.103 41.942 42.059 -0.024 0.000 0.963 12 L HN 0.551 nan 8.230 nan 0.000 0.459 13 S N 1.762 117.395 115.700 -0.112 0.000 2.410 13 S HA 0.569 5.039 4.470 0.000 0.000 0.304 13 S C -0.095 174.360 174.600 -0.242 0.000 1.095 13 S CA -0.459 57.644 58.200 -0.162 0.000 1.089 13 S CB 0.586 63.691 63.200 -0.159 0.000 0.968 13 S HN 0.191 nan 8.310 nan 0.000 0.480 14 I N -1.519 118.893 120.570 -0.264 0.000 3.343 14 I HA 0.720 4.890 4.170 0.000 0.000 0.315 14 I C -1.430 174.458 176.117 -0.383 0.000 1.153 14 I CA -1.418 59.691 61.300 -0.319 0.000 0.952 14 I CB 1.226 39.142 38.000 -0.139 0.000 1.287 14 I HN 0.202 nan 8.210 nan 0.000 0.472 15 F N 1.782 121.677 119.950 -0.091 0.000 2.394 15 F HA 0.544 5.071 4.527 0.000 0.000 0.340 15 F C 0.903 176.624 175.800 -0.132 0.000 1.105 15 F CA -0.321 57.606 58.000 -0.123 0.000 1.124 15 F CB 1.738 40.689 39.000 -0.082 0.000 1.145 15 F HN 0.620 nan 8.300 nan 0.000 0.505 16 S N 2.554 118.250 115.700 -0.008 0.000 2.713 16 S HA 0.479 4.949 4.470 0.000 0.000 0.283 16 S C -2.032 172.563 174.600 -0.009 0.000 1.161 16 S CA -1.360 56.805 58.200 -0.058 0.000 0.999 16 S CB 1.596 64.626 63.200 -0.283 0.000 1.039 16 S HN 0.360 nan 8.310 nan 0.000 0.548 17 P HA -0.156 nan 4.420 nan 0.000 0.218 17 P C 0.630 177.914 177.300 -0.026 0.000 1.147 17 P CA 1.497 64.600 63.100 0.004 0.000 0.827 17 P CB -0.101 31.614 31.700 0.026 0.000 0.778 18 D N -3.075 117.294 120.400 -0.053 0.000 2.349 18 D HA 0.103 4.743 4.640 0.000 0.000 0.214 18 D C 1.145 177.417 176.300 -0.047 0.000 1.063 18 D CA 0.668 54.619 54.000 -0.082 0.000 0.847 18 D CB -0.244 40.459 40.800 -0.162 0.000 0.933 18 D HN 0.204 nan 8.370 nan 0.000 0.513 19 G N 0.658 109.449 108.800 -0.015 0.000 2.140 19 G HA2 -0.197 3.763 3.960 0.000 0.000 0.211 19 G HA3 -0.197 3.763 3.960 0.000 0.000 0.211 19 G C -0.319 174.728 174.900 0.245 0.000 1.013 19 G CA -0.329 44.788 45.100 0.028 0.000 0.705 19 G HN 0.559 nan 8.290 nan 0.000 0.508 20 H N -1.097 117.915 119.070 -0.096 0.000 2.573 20 H HA 0.608 5.165 4.556 0.000 0.000 0.351 20 H C -0.118 175.025 175.328 -0.308 0.000 1.163 20 H CA -0.847 55.086 56.048 -0.193 0.000 1.205 20 H CB 1.922 31.479 29.762 -0.342 0.000 1.605 20 H HN 0.112 nan 8.280 nan 0.000 0.525 21 I N 3.377 123.824 120.570 -0.206 0.000 2.371 21 I HA -0.023 4.147 4.170 0.000 0.000 0.282 21 I C 0.240 176.181 176.117 -0.293 0.000 1.031 21 I CA -0.351 60.770 61.300 -0.299 0.000 1.180 21 I CB 0.559 38.387 38.000 -0.287 0.000 1.336 21 I HN 0.527 nan 8.210 nan 0.000 0.467 22 F N 2.874 122.681 119.950 -0.238 0.000 2.043 22 F HA -0.242 4.285 4.527 0.000 0.000 0.297 22 F C 2.504 177.829 175.800 -0.792 0.000 1.121 22 F CA 1.475 59.109 58.000 -0.610 0.000 1.199 22 F CB -0.515 38.060 39.000 -0.707 0.000 0.968 22 F HN 0.499 nan 8.300 nan 0.000 0.478 23 Q N 0.160 119.797 119.800 -0.272 0.000 2.197 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 23 Q C 2.548 178.513 176.000 -0.057 0.000 0.984 23 Q CA 1.416 57.138 55.803 -0.136 0.000 0.869 23 Q CB -0.951 27.761 28.738 -0.043 0.000 0.906 23 Q HN 0.331 nan 8.270 nan 0.000 0.426 24 V N 0.443 120.310 119.914 -0.079 0.000 2.323 24 V HA -0.212 3.908 4.120 0.000 0.000 0.244 24 V C 2.128 178.235 176.094 0.022 0.000 1.041 24 V CA 1.794 64.082 62.300 -0.021 0.000 1.025 24 V CB -0.422 31.372 31.823 -0.048 0.000 0.656 24 V HN 0.297 nan 8.190 nan 0.000 0.451 25 E N -0.771 119.431 120.200 0.003 0.000 2.110 25 E HA -0.196 4.154 4.350 0.000 0.000 0.193 25 E C 2.146 178.905 176.600 0.265 0.000 0.988 25 E CA 1.316 57.784 56.400 0.112 0.000 0.804 25 E CB -0.119 29.683 29.700 0.169 0.000 0.745 25 E HN 0.655 nan 8.360 nan 0.000 0.458 26 Y N -0.345 120.030 120.300 0.125 0.000 2.373 26 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 26 Y C 2.113 178.051 175.900 0.064 0.000 1.129 26 Y CA 0.554 58.705 58.100 0.085 0.000 1.226 26 Y CB -1.015 37.491 38.460 0.077 0.000 1.000 26 Y HN 0.073 nan 8.280 nan 0.000 0.549 27 A N 0.058 123.003 122.820 0.207 0.000 1.930 27 A HA -0.135 4.185 4.320 0.000 0.000 0.217 27 A C 2.396 180.052 177.584 0.120 0.000 1.175 27 A CA 1.126 53.247 52.037 0.139 0.000 0.627 27 A CB -1.059 18.006 19.000 0.109 0.000 0.815 27 A HN 0.430 nan 8.150 nan 0.000 0.443 28 L N -0.464 120.830 121.223 0.118 0.000 2.079 28 L HA -0.204 4.136 4.340 0.000 0.000 0.210 28 L C 2.630 179.550 176.870 0.083 0.000 1.081 28 L CA 1.378 56.272 54.840 0.091 0.000 0.752 28 L CB -0.326 41.786 42.059 0.088 0.000 0.896 28 L HN 0.384 nan 8.230 nan 0.000 0.433 29 E N -0.240 120.023 120.200 0.106 0.000 2.110 29 E HA -0.207 4.143 4.350 0.000 0.000 0.193 29 E C 2.222 178.851 176.600 0.048 0.000 0.988 29 E CA 1.278 57.721 56.400 0.071 0.000 0.804 29 E CB -0.234 29.506 29.700 0.066 0.000 0.745 29 E HN 0.514 nan 8.360 nan 0.000 0.458 30 A N 1.017 123.875 122.820 0.065 0.000 1.972 30 A HA -0.131 4.189 4.320 0.000 0.000 0.219 30 A C 2.575 180.185 177.584 0.044 0.000 1.169 30 A CA 1.297 53.367 52.037 0.054 0.000 0.635 30 A CB -0.499 18.545 19.000 0.073 0.000 0.810 30 A HN 0.133 nan 8.150 nan 0.000 0.446 31 V N 0.179 120.121 119.914 0.047 0.000 2.307 31 V HA -0.258 3.862 4.120 0.000 0.000 0.245 31 V C 2.281 178.372 176.094 -0.006 0.000 1.045 31 V CA 2.227 64.542 62.300 0.026 0.000 1.024 31 V CB -0.743 31.098 31.823 0.030 0.000 0.651 31 V HN 0.545 nan 8.190 nan 0.000 0.449 32 K N 0.525 120.926 120.400 0.002 0.000 2.281 32 K HA -0.202 4.118 4.320 0.000 0.000 0.203 32 K C 2.163 178.750 176.600 -0.021 0.000 1.046 32 K CA 1.487 57.767 56.287 -0.012 0.000 0.938 32 K CB -0.260 32.241 32.500 0.001 0.000 0.737 32 K HN 0.550 nan 8.250 nan 0.000 0.458 33 R N 0.799 121.290 120.500 -0.015 0.000 2.276 33 R HA 0.041 4.381 4.340 0.000 0.000 0.196 33 R C 0.633 176.912 176.300 -0.035 0.000 0.961 33 R CA 0.325 56.413 56.100 -0.020 0.000 1.024 33 R CB 0.177 30.471 30.300 -0.009 0.000 0.940 33 R HN -0.007 nan 8.270 nan 0.000 0.480 34 G N 1.214 109.985 108.800 -0.049 0.000 2.448 34 G HA2 0.230 4.190 3.960 0.000 0.000 0.285 34 G HA3 0.230 4.190 3.960 0.000 0.000 0.285 34 G C -0.235 174.593 174.900 -0.119 0.000 1.176 34 G CA -0.138 44.908 45.100 -0.088 0.000 0.852 34 G HN 0.333 nan 8.290 nan 0.000 0.530 35 T N -1.767 112.701 114.554 -0.144 0.000 2.856 35 T HA 0.033 4.383 4.350 0.000 0.000 0.329 35 T C 0.723 175.324 174.700 -0.164 0.000 1.094 35 T CA -0.383 61.633 62.100 -0.140 0.000 1.112 35 T CB 0.455 69.238 68.868 -0.142 0.000 1.009 35 T HN 0.635 nan 8.240 nan 0.000 0.550 36 C N 2.710 121.930 119.300 -0.132 0.000 2.601 36 C HA 0.689 5.149 4.460 0.000 0.000 0.409 36 C C 0.595 175.499 174.990 -0.145 0.000 1.293 36 C CA 0.188 59.128 59.018 -0.130 0.000 2.101 36 C CB -1.428 26.249 27.740 -0.105 0.000 2.639 36 C HN 1.175 nan 8.230 nan 0.000 0.592 37 A N 4.839 127.572 122.820 -0.146 0.000 2.393 37 A HA 0.750 5.070 4.320 0.000 0.000 0.306 37 A C -0.930 176.583 177.584 -0.119 0.000 1.050 37 A CA -0.436 51.519 52.037 -0.137 0.000 0.724 37 A CB 1.530 20.437 19.000 -0.155 0.000 1.248 37 A HN 1.470 nan 8.150 nan 0.000 0.424 38 V N 1.243 121.098 119.914 -0.099 0.000 2.925 38 V HA 0.939 5.059 4.120 0.000 0.000 0.311 38 V C -0.122 175.931 176.094 -0.069 0.000 1.104 38 V CA 0.398 62.645 62.300 -0.089 0.000 0.954 38 V CB 2.229 34.007 31.823 -0.076 0.000 1.022 38 V HN 1.686 nan 8.190 nan 0.000 0.427 39 G N 4.165 112.928 108.800 -0.061 0.000 2.732 39 G HA2 0.671 4.631 3.960 0.000 0.000 0.295 39 G HA3 0.671 4.631 3.960 0.000 0.000 0.295 39 G C -1.310 173.582 174.900 -0.013 0.000 1.456 39 G CA -0.003 45.076 45.100 -0.036 0.000 1.050 39 G HN 1.615 nan 8.290 nan 0.000 0.525 40 V N -0.239 119.675 119.914 -0.000 0.000 2.760 40 V HA 0.875 4.995 4.120 0.000 0.000 0.309 40 V C -0.609 175.493 176.094 0.014 0.000 1.077 40 V CA -1.349 60.965 62.300 0.022 0.000 0.910 40 V CB 1.852 33.697 31.823 0.037 0.000 1.008 40 V HN 0.974 nan 8.190 nan 0.000 0.424 41 K N 3.334 123.744 120.400 0.016 0.000 2.182 41 K HA 0.841 5.162 4.320 0.000 0.000 0.262 41 K C 0.294 176.907 176.600 0.022 0.000 0.957 41 K CA -0.136 56.152 56.287 0.002 0.000 0.842 41 K CB 2.065 34.546 32.500 -0.032 0.000 1.099 41 K HN 0.994 nan 8.250 nan 0.000 0.438 42 G N 1.568 110.392 108.800 0.039 0.000 2.582 42 G HA2 0.020 3.980 3.960 0.000 0.000 0.232 42 G HA3 0.020 3.980 3.960 0.000 0.000 0.232 42 G C 0.195 175.133 174.900 0.063 0.000 1.458 42 G CA -0.463 44.671 45.100 0.056 0.000 1.062 42 G HN 0.750 nan 8.290 nan 0.000 0.566 43 K N -0.249 120.197 120.400 0.076 0.000 2.334 43 K HA 0.024 4.344 4.320 0.000 0.000 0.195 43 K C 0.550 177.223 176.600 0.122 0.000 1.045 43 K CA 0.792 57.127 56.287 0.080 0.000 1.004 43 K CB 0.077 32.614 32.500 0.061 0.000 0.837 43 K HN 0.551 nan 8.250 nan 0.000 0.510 44 N N 0.441 119.229 118.700 0.148 0.000 2.475 44 N HA 0.072 4.812 4.740 0.000 0.000 0.272 44 N C -0.638 175.050 175.510 0.296 0.000 1.482 44 N CA -0.251 52.916 53.050 0.196 0.000 0.863 44 N CB -0.616 37.930 38.487 0.098 0.000 1.400 44 N HN 0.262 nan 8.380 nan 0.000 0.489 45 C N -2.610 116.886 119.300 0.328 0.000 3.165 45 C HA 0.807 5.267 4.460 0.000 0.000 0.345 45 C C -1.531 173.530 174.990 0.119 0.000 1.367 45 C CA -0.772 58.444 59.018 0.330 0.000 1.205 45 C CB 1.157 29.013 27.740 0.195 0.000 1.447 45 C HN -0.038 nan 8.230 nan 0.000 0.451 46 V N 0.746 120.696 119.914 0.061 0.000 2.808 46 V HA 0.773 4.893 4.120 0.000 0.000 0.308 46 V C -0.558 175.542 176.094 0.009 0.000 1.099 46 V CA -0.387 61.901 62.300 -0.020 0.000 0.920 46 V CB 1.597 33.352 31.823 -0.113 0.000 1.014 46 V HN 0.994 nan 8.190 nan 0.000 0.425 47 V N 5.022 124.935 119.914 -0.002 0.000 2.680 47 V HA 0.617 4.737 4.120 0.000 0.000 0.309 47 V C -0.585 175.495 176.094 -0.024 0.000 1.052 47 V CA -0.651 61.642 62.300 -0.013 0.000 0.908 47 V CB 2.079 33.886 31.823 -0.027 0.000 1.001 47 V HN 0.666 nan 8.190 nan 0.000 0.431 48 L N 3.523 124.729 121.223 -0.029 0.000 2.404 48 L HA 0.796 5.136 4.340 0.000 0.000 0.272 48 L C 0.281 177.123 176.870 -0.047 0.000 0.980 48 L CA -0.305 54.515 54.840 -0.034 0.000 0.836 48 L CB 1.867 43.913 42.059 -0.021 0.000 1.238 48 L HN 0.814 nan 8.230 nan 0.000 0.408 49 G N 1.655 110.419 108.800 -0.060 0.000 2.453 49 G HA2 0.695 4.655 3.960 0.000 0.000 0.323 49 G HA3 0.695 4.655 3.960 0.000 0.000 0.323 49 G C -1.192 173.661 174.900 -0.078 0.000 1.198 49 G CA -0.321 44.736 45.100 -0.071 0.000 0.959 49 G HN 0.614 nan 8.290 nan 0.000 0.482 50 C N 0.161 119.413 119.300 -0.079 0.000 2.994 50 C HA 0.652 5.112 4.460 0.000 0.000 0.305 50 C C -0.013 174.925 174.990 -0.087 0.000 1.251 50 C CA -0.942 58.020 59.018 -0.094 0.000 1.478 50 C CB 1.667 29.348 27.740 -0.098 0.000 1.922 50 C HN 0.997 nan 8.230 nan 0.000 0.472 51 E N 1.243 121.385 120.200 -0.096 0.000 2.283 51 E HA 0.623 4.973 4.350 0.000 0.000 0.267 51 E C -0.798 175.757 176.600 -0.076 0.000 1.045 51 E CA -0.591 55.760 56.400 -0.081 0.000 0.884 51 E CB 0.905 30.556 29.700 -0.081 0.000 1.106 51 E HN 0.533 nan 8.360 nan 0.000 0.408 52 R N 1.729 122.194 120.500 -0.057 0.000 2.294 52 R HA 0.258 4.598 4.340 0.000 0.000 0.319 52 R C 0.229 176.504 176.300 -0.042 0.000 0.984 52 R CA -0.828 55.245 56.100 -0.046 0.000 0.861 52 R CB 1.379 31.660 30.300 -0.031 0.000 1.104 52 R HN 0.540 nan 8.270 nan 0.000 0.451 53 R N 1.132 121.608 120.500 -0.040 0.000 2.873 53 R HA -0.015 4.325 4.340 0.000 0.000 0.267 53 R C -0.654 175.632 176.300 -0.023 0.000 1.009 53 R CA 0.726 56.806 56.100 -0.032 0.000 1.152 53 R CB 0.463 30.748 30.300 -0.024 0.000 1.047 53 R HN 0.574 nan 8.270 nan 0.000 0.470 54 S N 1.158 116.846 115.700 -0.020 0.000 2.539 54 S HA 0.102 4.572 4.470 0.000 0.000 0.185 54 S C -0.038 174.554 174.600 -0.012 0.000 1.181 54 S CA -0.614 57.577 58.200 -0.015 0.000 1.216 54 S CB 1.354 64.543 63.200 -0.018 0.000 1.476 54 S HN 0.747 nan 8.310 nan 0.000 0.395 55 T N 1.652 116.200 114.554 -0.009 0.000 3.035 55 T HA 0.255 4.605 4.350 0.000 0.000 0.259 55 T C 0.254 174.951 174.700 -0.005 0.000 1.078 55 T CA 0.719 62.815 62.100 -0.007 0.000 1.132 55 T CB 0.087 68.952 68.868 -0.004 0.000 0.900 55 T HN 0.223 nan 8.240 nan 0.000 0.480 56 L N 0.118 121.338 121.223 -0.004 0.000 2.671 56 L HA 0.621 4.961 4.340 0.000 0.000 0.259 56 L C -0.941 175.927 176.870 -0.003 0.000 1.021 56 L CA -0.948 53.890 54.840 -0.003 0.000 0.871 56 L CB 1.965 44.023 42.059 -0.001 0.000 1.472 56 L HN -0.173 nan 8.230 nan 0.000 0.410 57 K N 1.919 122.317 120.400 -0.003 0.000 2.535 57 K HA 0.655 4.975 4.320 0.000 0.000 0.251 57 K C -1.209 175.390 176.600 -0.002 0.000 0.942 57 K CA -0.405 55.880 56.287 -0.003 0.000 0.798 57 K CB 2.208 34.706 32.500 -0.004 0.000 1.267 57 K HN 0.474 nan 8.250 nan 0.000 0.434 58 L N 2.677 123.899 121.223 -0.001 0.000 0.867 58 L HA -0.007 4.333 4.340 0.000 0.000 0.502 58 L C -1.006 175.865 176.870 0.001 0.000 0.805 58 L CA 0.436 55.276 54.840 0.000 0.000 1.657 58 L CB -0.772 41.287 42.059 0.000 0.000 1.366 58 L HN 0.706 nan 8.230 nan 0.000 0.314 59 Q N 0.198 119.999 119.800 0.002 0.000 2.454 59 Q HA 0.253 4.593 4.340 0.000 0.000 0.247 59 Q C -0.170 175.833 176.000 0.004 0.000 1.028 59 Q CA 0.199 56.004 55.803 0.003 0.000 0.910 59 Q CB 0.726 29.466 28.738 0.003 0.000 1.276 59 Q HN 0.181 nan 8.270 nan 0.000 0.489 60 D N 1.254 121.657 120.400 0.005 0.000 2.485 60 D HA 0.043 4.683 4.640 0.000 0.000 0.221 60 D C -0.156 176.148 176.300 0.007 0.000 1.112 60 D CA -0.304 53.700 54.000 0.006 0.000 0.911 60 D CB 0.458 41.261 40.800 0.006 0.000 1.019 60 D HN 0.490 nan 8.370 nan 0.000 0.516 61 T N 2.433 116.990 114.554 0.006 0.000 4.161 61 T HA -0.111 4.239 4.350 0.000 0.000 0.261 61 T C 2.182 176.887 174.700 0.008 0.000 1.039 61 T CA 0.077 62.181 62.100 0.007 0.000 1.058 61 T CB -1.390 67.481 68.868 0.005 0.000 1.171 61 T HN 0.649 nan 8.240 nan 0.000 0.635 62 I N -1.348 119.229 120.570 0.010 0.000 2.539 62 I HA -0.321 3.849 4.170 0.000 0.000 0.242 62 I C 0.853 176.978 176.117 0.014 0.000 0.926 62 I CA 1.457 62.764 61.300 0.011 0.000 1.279 62 I CB -2.690 35.316 38.000 0.010 0.000 0.975 62 I HN 0.228 nan 8.210 nan 0.000 0.420 63 T N 5.411 119.974 114.554 0.015 0.000 2.765 63 T HA 0.057 4.407 4.350 0.000 0.000 0.275 63 T C -1.765 172.950 174.700 0.025 0.000 1.007 63 T CA -0.329 61.783 62.100 0.020 0.000 1.175 63 T CB -0.397 68.482 68.868 0.019 0.000 0.993 63 T HN 0.457 nan 8.240 nan 0.000 0.510 64 P HA 0.062 nan 4.420 nan 0.000 0.258 64 P C 0.231 177.564 177.300 0.055 0.000 1.187 64 P CA -0.220 62.903 63.100 0.038 0.000 0.767 64 P CB 0.279 32.000 31.700 0.036 0.000 0.770 65 S N 2.790 118.519 115.700 0.049 0.000 2.606 65 S HA 0.126 4.596 4.470 0.000 0.000 0.257 65 S C 1.185 175.843 174.600 0.097 0.000 1.327 65 S CA -0.380 57.852 58.200 0.053 0.000 0.984 65 S CB 0.914 64.135 63.200 0.035 0.000 0.941 65 S HN 0.323 nan 8.310 nan 0.000 0.576 66 K N -0.625 119.828 120.400 0.088 0.000 2.365 66 K HA 0.247 4.567 4.320 0.000 0.000 0.197 66 K C -0.369 176.322 176.600 0.151 0.000 1.042 66 K CA 0.210 56.585 56.287 0.147 0.000 0.987 66 K CB 0.014 32.513 32.500 -0.002 0.000 0.779 66 K HN 0.498 nan 8.250 nan 0.000 0.484 67 V N 1.252 121.214 119.914 0.080 0.000 2.370 67 V HA 0.283 4.403 4.120 0.000 0.000 0.279 67 V C -0.493 175.630 176.094 0.050 0.000 1.029 67 V CA -0.655 61.682 62.300 0.062 0.000 0.870 67 V CB 1.478 33.318 31.823 0.030 0.000 0.984 67 V HN -0.002 nan 8.190 nan 0.000 0.451 68 S N 4.157 119.883 115.700 0.043 0.000 2.503 68 S HA 0.493 4.963 4.470 0.000 0.000 0.301 68 S C -0.343 174.261 174.600 0.008 0.000 1.087 68 S CA -0.898 57.314 58.200 0.019 0.000 1.042 68 S CB 1.541 64.741 63.200 0.001 0.000 1.043 68 S HN 0.638 nan 8.310 nan 0.000 0.489 69 K N 2.445 122.850 120.400 0.008 0.000 2.312 69 K HA 0.247 4.567 4.320 0.000 0.000 0.287 69 K C 0.400 176.998 176.600 -0.004 0.000 1.062 69 K CA -0.393 55.897 56.287 0.005 0.000 0.934 69 K CB 0.456 32.968 32.500 0.020 0.000 1.027 69 K HN 0.418 nan 8.250 nan 0.000 0.478 70 I N 1.239 121.796 120.570 -0.022 0.000 2.584 70 I HA -0.018 4.152 4.170 0.000 0.000 0.255 70 I C 0.755 176.874 176.117 0.004 0.000 1.145 70 I CA 1.135 62.423 61.300 -0.020 0.000 1.462 70 I CB -0.556 37.418 38.000 -0.043 0.000 1.102 70 I HN 0.666 nan 8.210 nan 0.000 0.433 71 D N -1.593 118.813 120.400 0.009 0.000 2.692 71 D HA 0.103 4.743 4.640 0.000 0.000 0.303 71 D C 0.805 177.187 176.300 0.137 0.000 1.278 71 D CA 0.335 54.394 54.000 0.099 0.000 0.852 71 D CB 1.280 42.207 40.800 0.211 0.000 1.375 71 D HN -0.090 nan 8.370 nan 0.000 0.453 72 S N -0.148 115.674 115.700 0.203 0.000 2.493 72 S HA -0.213 4.257 4.470 0.000 0.000 0.243 72 S C 1.178 175.923 174.600 0.241 0.000 0.991 72 S CA 1.650 59.955 58.200 0.174 0.000 0.957 72 S CB -0.573 62.701 63.200 0.123 0.000 0.756 72 S HN 0.618 nan 8.310 nan 0.000 0.521 73 H N -1.407 117.700 119.070 0.063 0.000 3.052 73 H HA 0.596 5.152 4.556 0.000 0.000 0.257 73 H C -0.525 174.866 175.328 0.104 0.000 1.193 73 H CA -0.510 55.598 56.048 0.100 0.000 1.072 73 H CB -0.413 29.413 29.762 0.107 0.000 1.685 73 H HN 0.285 nan 8.280 nan 0.000 0.630 74 V N 1.946 121.687 119.914 -0.289 0.000 2.733 74 V HA 0.468 4.588 4.120 0.000 0.000 0.306 74 V C -0.113 175.915 176.094 -0.109 0.000 1.084 74 V CA -0.822 61.314 62.300 -0.273 0.000 0.905 74 V CB 2.260 33.820 31.823 -0.440 0.000 1.010 74 V HN 0.271 nan 8.190 nan 0.000 0.424 75 V N 2.697 122.575 119.914 -0.061 0.000 3.046 75 V HA 0.849 4.969 4.120 0.000 0.000 0.316 75 V C -0.820 175.264 176.094 -0.017 0.000 1.104 75 V CA -1.048 61.238 62.300 -0.023 0.000 1.006 75 V CB 2.239 34.062 31.823 0.000 0.000 1.058 75 V HN 0.820 nan 8.190 nan 0.000 0.440 76 L N 2.227 123.451 121.223 0.001 0.000 2.505 76 L HA 0.806 5.146 4.340 0.000 0.000 0.266 76 L C -0.410 176.498 176.870 0.063 0.000 0.954 76 L CA -0.000 54.850 54.840 0.016 0.000 0.852 76 L CB 2.119 44.172 42.059 -0.011 0.000 1.282 76 L HN 1.068 nan 8.230 nan 0.000 0.403 77 S N 3.254 119.005 115.700 0.086 0.000 2.607 77 S HA 0.854 5.324 4.470 0.000 0.000 0.303 77 S C -0.658 174.068 174.600 0.211 0.000 1.086 77 S CA -0.661 57.627 58.200 0.147 0.000 0.995 77 S CB 1.948 65.173 63.200 0.042 0.000 1.084 77 S HN 0.676 nan 8.310 nan 0.000 0.507 78 F N -1.547 118.377 119.950 -0.043 0.000 2.754 78 F HA 0.897 5.424 4.527 0.000 0.000 0.320 78 F C -1.072 174.705 175.800 -0.039 0.000 1.156 78 F CA -0.958 57.015 58.000 -0.045 0.000 0.950 78 F CB 1.323 40.297 39.000 -0.044 0.000 1.388 78 F HN 0.532 nan 8.300 nan 0.000 0.485 79 S N 0.311 115.815 115.700 -0.326 0.000 2.619 79 S HA 0.829 5.299 4.470 0.000 0.000 0.280 79 S C -0.255 174.296 174.600 -0.081 0.000 1.150 79 S CA -0.119 57.856 58.200 -0.376 0.000 0.978 79 S CB 1.122 64.205 63.200 -0.195 0.000 1.041 79 S HN 1.530 nan 8.310 nan 0.000 0.485 80 G N 1.779 110.544 108.800 -0.059 0.000 2.288 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.227 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.227 80 G C -1.752 173.285 174.900 0.229 0.000 1.339 80 G CA -1.131 44.047 45.100 0.131 0.000 1.057 80 G HN 0.646 nan 8.290 nan 0.000 0.470 81 L N 2.204 123.564 121.223 0.227 0.000 2.530 81 L HA 0.151 4.492 4.340 0.000 0.000 0.273 81 L C 1.836 178.865 176.870 0.264 0.000 1.141 81 L CA -0.149 54.804 54.840 0.189 0.000 0.905 81 L CB 0.262 42.392 42.059 0.117 0.000 1.202 81 L HN 0.626 nan 8.230 nan 0.000 0.473 82 N N 2.702 121.571 118.700 0.281 0.000 2.036 82 N HA -0.254 4.486 4.740 0.000 0.000 0.195 82 N C 1.823 177.339 175.510 0.009 0.000 1.037 82 N CA 1.470 54.670 53.050 0.252 0.000 0.855 82 N CB 0.078 38.690 38.487 0.207 0.000 1.033 82 N HN 0.831 nan 8.380 nan 0.000 0.423 83 A N 1.571 124.411 122.820 0.033 0.000 1.892 83 A HA -0.218 4.102 4.320 0.000 0.000 0.218 83 A C 1.741 179.315 177.584 -0.017 0.000 1.188 83 A CA 1.977 54.014 52.037 -0.000 0.000 0.631 83 A CB -0.640 18.370 19.000 0.017 0.000 0.822 83 A HN 0.205 nan 8.150 nan 0.000 0.447 84 D N -0.207 120.204 120.400 0.019 0.000 2.182 84 D HA -0.136 4.504 4.640 0.000 0.000 0.201 84 D C 2.460 178.759 176.300 -0.000 0.000 0.986 84 D CA 1.680 55.726 54.000 0.076 0.000 0.847 84 D CB -0.218 40.669 40.800 0.145 0.000 0.942 84 D HN 0.617 nan 8.370 nan 0.000 0.467 85 S N 0.244 115.808 115.700 -0.227 0.000 2.368 85 S HA -0.156 4.314 4.470 0.000 0.000 0.225 85 S C 1.950 176.337 174.600 -0.355 0.000 1.030 85 S CA 0.533 58.426 58.200 -0.511 0.000 0.999 85 S CB -0.257 62.088 63.200 -1.424 0.000 0.844 85 S HN 0.155 nan 8.310 nan 0.000 0.459 86 R N 0.492 120.838 120.500 -0.256 0.000 2.113 86 R HA -0.116 4.224 4.340 0.000 0.000 0.244 86 R C 2.143 178.383 176.300 -0.100 0.000 1.142 86 R CA 1.835 57.845 56.100 -0.151 0.000 0.953 86 R CB -0.865 29.384 30.300 -0.085 0.000 0.860 86 R HN 0.415 nan 8.270 nan 0.000 0.438 87 I N 0.906 121.445 120.570 -0.051 0.000 2.179 87 I HA -0.260 3.910 4.170 0.000 0.000 0.242 87 I C 2.349 178.405 176.117 -0.102 0.000 1.088 87 I CA 1.358 62.658 61.300 -0.000 0.000 1.357 87 I CB -0.532 37.562 38.000 0.156 0.000 1.051 87 I HN 0.132 nan 8.210 nan 0.000 0.409 88 L N -0.492 120.584 121.223 -0.244 0.000 2.046 88 L HA -0.230 4.111 4.340 0.000 0.000 0.208 88 L C 2.507 179.251 176.870 -0.211 0.000 1.077 88 L CA 1.440 56.059 54.840 -0.368 0.000 0.747 88 L CB -0.562 41.197 42.059 -0.499 0.000 0.896 88 L HN 0.210 nan 8.230 nan 0.000 0.432 89 I N -0.136 120.326 120.570 -0.180 0.000 2.099 89 I HA -0.317 3.853 4.170 0.000 0.000 0.239 89 I C 2.628 178.710 176.117 -0.058 0.000 1.066 89 I CA 1.522 62.752 61.300 -0.116 0.000 1.324 89 I CB -0.354 37.571 38.000 -0.126 0.000 1.037 89 I HN 0.262 nan 8.210 nan 0.000 0.401 90 E N 1.785 121.957 120.200 -0.047 0.000 2.049 90 E HA -0.269 4.081 4.350 0.000 0.000 0.198 90 E C 2.087 178.700 176.600 0.021 0.000 1.007 90 E CA 1.858 58.252 56.400 -0.010 0.000 0.809 90 E CB -0.106 29.593 29.700 -0.003 0.000 0.749 90 E HN 0.262 nan 8.360 nan 0.000 0.450 91 K N -0.291 120.127 120.400 0.030 0.000 2.113 91 K HA -0.173 4.147 4.320 0.000 0.000 0.208 91 K C 2.161 178.883 176.600 0.203 0.000 1.047 91 K CA 1.188 57.544 56.287 0.115 0.000 0.928 91 K CB -0.252 32.306 32.500 0.096 0.000 0.716 91 K HN 0.256 nan 8.250 nan 0.000 0.446 92 A N 1.485 124.386 122.820 0.134 0.000 1.897 92 A HA -0.130 4.191 4.320 0.000 0.000 0.215 92 A C 2.078 179.690 177.584 0.047 0.000 1.181 92 A CA 1.024 53.150 52.037 0.148 0.000 0.620 92 A CB -0.300 18.735 19.000 0.058 0.000 0.821 92 A HN 0.192 nan 8.150 nan 0.000 0.443 93 R N -0.652 119.862 120.500 0.025 0.000 2.083 93 R HA -0.102 4.238 4.340 0.000 0.000 0.237 93 R C 2.076 178.381 176.300 0.009 0.000 1.137 93 R CA 1.528 57.636 56.100 0.013 0.000 0.951 93 R CB -0.700 29.606 30.300 0.009 0.000 0.851 93 R HN 0.359 nan 8.270 nan 0.000 0.434 94 V N 1.204 121.125 119.914 0.011 0.000 2.231 94 V HA -0.290 3.830 4.120 0.000 0.000 0.248 94 V C 2.248 178.318 176.094 -0.038 0.000 1.054 94 V CA 2.275 64.574 62.300 -0.000 0.000 1.015 94 V CB -0.476 31.357 31.823 0.016 0.000 0.638 94 V HN 0.345 nan 8.190 nan 0.000 0.444 95 E N 0.252 120.383 120.200 -0.115 0.000 2.267 95 E HA -0.181 4.169 4.350 0.000 0.000 0.197 95 E C 1.980 178.538 176.600 -0.071 0.000 0.998 95 E CA 1.395 57.660 56.400 -0.226 0.000 0.830 95 E CB -0.383 28.873 29.700 -0.740 0.000 0.751 95 E HN 0.572 nan 8.360 nan 0.000 0.491 96 A N 0.148 122.953 122.820 -0.026 0.000 1.898 96 A HA -0.189 4.132 4.320 0.000 0.000 0.216 96 A C 2.094 179.711 177.584 0.054 0.000 1.181 96 A CA 1.436 53.493 52.037 0.032 0.000 0.620 96 A CB -0.380 18.646 19.000 0.043 0.000 0.819 96 A HN 0.218 nan 8.150 nan 0.000 0.442 97 Q N -0.486 119.331 119.800 0.028 0.000 2.062 97 Q HA -0.087 4.253 4.340 0.000 0.000 0.196 97 Q C 2.503 178.510 176.000 0.012 0.000 0.967 97 Q CA 1.567 57.383 55.803 0.022 0.000 0.832 97 Q CB -0.939 27.806 28.738 0.012 0.000 0.899 97 Q HN 0.642 nan 8.270 nan 0.000 0.442 98 S N 0.378 116.078 115.700 0.001 0.000 2.365 98 S HA -0.243 4.227 4.470 0.000 0.000 0.225 98 S C 1.930 176.523 174.600 -0.012 0.000 1.039 98 S CA 1.483 59.677 58.200 -0.011 0.000 1.033 98 S CB -0.355 62.832 63.200 -0.022 0.000 0.887 98 S HN 0.496 nan 8.310 nan 0.000 0.447 99 H N 0.915 119.930 119.070 -0.092 0.000 2.352 99 H HA -0.008 4.548 4.556 0.000 0.000 0.299 99 H C 2.393 177.652 175.328 -0.115 0.000 1.097 99 H CA 1.818 57.781 56.048 -0.142 0.000 1.311 99 H CB -0.095 29.541 29.762 -0.210 0.000 1.377 99 H HN 0.422 nan 8.280 nan 0.000 0.504 100 R N -0.301 120.208 120.500 0.014 0.000 2.096 100 R HA -0.119 4.221 4.340 0.000 0.000 0.235 100 R C 2.496 178.751 176.300 -0.076 0.000 1.127 100 R CA 1.094 57.178 56.100 -0.027 0.000 0.968 100 R CB -0.169 30.137 30.300 0.010 0.000 0.861 100 R HN 0.183 nan 8.270 nan 0.000 0.440 101 L N 0.417 121.602 121.223 -0.064 0.000 2.141 101 L HA -0.114 4.226 4.340 0.000 0.000 0.209 101 L C 2.222 179.040 176.870 -0.088 0.000 1.094 101 L CA 2.046 56.849 54.840 -0.062 0.000 0.763 101 L CB -0.309 41.725 42.059 -0.042 0.000 0.908 101 L HN 0.298 nan 8.230 nan 0.000 0.437 102 T N -5.291 109.185 114.554 -0.130 0.000 3.015 102 T HA 0.092 4.442 4.350 0.000 0.000 0.250 102 T C 1.430 176.016 174.700 -0.190 0.000 1.057 102 T CA 0.110 62.126 62.100 -0.140 0.000 1.066 102 T CB 0.041 68.834 68.868 -0.124 0.000 0.959 102 T HN 0.094 nan 8.240 nan 0.000 0.488 103 L N 0.608 121.653 121.223 -0.297 0.000 2.638 103 L HA 0.418 4.758 4.340 0.000 0.000 0.232 103 L C 0.549 177.294 176.870 -0.208 0.000 1.099 103 L CA 0.647 55.299 54.840 -0.315 0.000 0.883 103 L CB -0.951 40.753 42.059 -0.592 0.000 1.136 103 L HN 0.445 nan 8.230 nan 0.000 0.492 104 E N 1.357 121.456 120.200 -0.168 0.000 2.320 104 E HA -0.228 4.122 4.350 0.000 0.000 0.234 104 E C -0.512 176.036 176.600 -0.087 0.000 1.183 104 E CA 0.508 56.847 56.400 -0.103 0.000 0.713 104 E CB -0.807 28.847 29.700 -0.078 0.000 1.226 104 E HN 0.287 nan 8.360 nan 0.000 0.382 105 D N -0.674 119.675 120.400 -0.086 0.000 2.633 105 D HA 0.137 4.778 4.640 0.000 0.000 0.198 105 D C -2.700 173.636 176.300 0.060 0.000 1.273 105 D CA -1.236 52.745 54.000 -0.031 0.000 0.830 105 D CB 1.377 42.164 40.800 -0.023 0.000 1.771 105 D HN -0.219 nan 8.370 nan 0.000 0.547 106 P HA 0.072 nan 4.420 nan 0.000 0.270 106 P C 0.300 177.655 177.300 0.092 0.000 1.223 106 P CA -0.485 62.640 63.100 0.041 0.000 0.785 106 P CB 0.422 31.986 31.700 -0.227 0.000 0.923 107 V N -0.777 119.160 119.914 0.038 0.000 3.139 107 V HA 0.243 4.363 4.120 0.000 0.000 0.307 107 V C 0.694 176.832 176.094 0.073 0.000 1.095 107 V CA -0.155 62.003 62.300 -0.238 0.000 1.160 107 V CB -0.699 31.005 31.823 -0.199 0.000 1.003 107 V HN 0.747 nan 8.190 nan 0.000 0.489 108 T N 0.380 114.932 114.554 -0.005 0.000 2.913 108 T HA 0.444 4.794 4.350 0.000 0.000 0.287 108 T C 1.029 175.748 174.700 0.031 0.000 1.008 108 T CA -0.170 61.976 62.100 0.077 0.000 1.067 108 T CB 1.427 70.336 68.868 0.068 0.000 0.996 108 T HN 0.587 nan 8.240 nan 0.000 0.513 109 V N 1.237 121.157 119.914 0.009 0.000 2.392 109 V HA -0.148 3.973 4.120 0.000 0.000 0.249 109 V C 2.879 178.812 176.094 -0.268 0.000 1.059 109 V CA 2.019 64.268 62.300 -0.086 0.000 1.051 109 V CB -0.967 30.853 31.823 -0.005 0.000 0.658 109 V HN 1.012 nan 8.190 nan 0.000 0.455 110 E N -0.231 119.784 120.200 -0.308 0.000 2.077 110 E HA -0.263 4.087 4.350 0.000 0.000 0.193 110 E C 2.148 178.572 176.600 -0.293 0.000 0.989 110 E CA 1.793 57.885 56.400 -0.513 0.000 0.800 110 E CB -0.235 29.349 29.700 -0.193 0.000 0.746 110 E HN 0.709 nan 8.360 nan 0.000 0.452 111 Y N 1.317 121.481 120.300 -0.226 0.000 2.089 111 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 111 Y C 2.438 178.221 175.900 -0.195 0.000 1.139 111 Y CA 1.664 59.648 58.100 -0.193 0.000 1.123 111 Y CB -0.648 37.672 38.460 -0.235 0.000 0.980 111 Y HN 0.033 nan 8.280 nan 0.000 0.493 112 L N -0.060 121.126 121.223 -0.062 0.000 2.034 112 L HA -0.316 4.024 4.340 0.000 0.000 0.217 112 L C 2.034 178.793 176.870 -0.184 0.000 1.077 112 L CA 2.840 57.631 54.840 -0.081 0.000 0.769 112 L CB -1.395 40.625 42.059 -0.064 0.000 0.890 112 L HN 0.401 nan 8.230 nan 0.000 0.435 113 T N -0.528 113.857 114.554 -0.282 0.000 2.652 113 T HA -0.267 4.083 4.350 0.000 0.000 0.267 113 T C 1.898 176.278 174.700 -0.533 0.000 1.039 113 T CA 1.850 63.742 62.100 -0.346 0.000 1.153 113 T CB -0.286 68.330 68.868 -0.419 0.000 0.863 113 T HN 0.339 nan 8.240 nan 0.000 0.428 114 R N -0.426 119.668 120.500 -0.676 0.000 2.159 114 R HA -0.141 4.199 4.340 0.000 0.000 0.237 114 R C 2.201 178.171 176.300 -0.550 0.000 1.131 114 R CA 1.145 56.744 56.100 -0.834 0.000 0.982 114 R CB -0.370 29.564 30.300 -0.609 0.000 0.868 114 R HN 0.498 nan 8.270 nan 0.000 0.453 115 Y N 0.097 120.049 120.300 -0.581 0.000 2.130 115 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 115 Y C 1.953 177.659 175.900 -0.323 0.000 1.124 115 Y CA 1.549 59.384 58.100 -0.442 0.000 1.118 115 Y CB -0.568 37.644 38.460 -0.414 0.000 0.994 115 Y HN -0.152 nan 8.280 nan 0.000 0.497 116 V N 1.056 120.682 119.914 -0.481 0.000 2.324 116 V HA -0.379 3.741 4.120 0.000 0.000 0.250 116 V C 2.701 178.512 176.094 -0.472 0.000 1.060 116 V CA 2.006 64.003 62.300 -0.506 0.000 1.042 116 V CB -1.810 29.833 31.823 -0.300 0.000 0.650 116 V HN 0.578 nan 8.190 nan 0.000 0.450 117 A N 0.582 123.160 122.820 -0.403 0.000 1.877 117 A HA -0.098 4.222 4.320 0.000 0.000 0.216 117 A C 2.467 179.892 177.584 -0.264 0.000 1.186 117 A CA 1.969 53.827 52.037 -0.299 0.000 0.620 117 A CB -1.330 17.449 19.000 -0.368 0.000 0.822 117 A HN 0.539 nan 8.150 nan 0.000 0.443 118 G N -0.577 108.026 108.800 -0.328 0.000 2.442 118 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 118 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 118 G C 1.487 176.266 174.900 -0.202 0.000 1.141 118 G CA 1.324 46.288 45.100 -0.226 0.000 0.763 118 G HN 0.335 nan 8.290 nan 0.000 0.554 119 V N 0.418 120.117 119.914 -0.359 0.000 2.270 119 V HA -0.250 3.870 4.120 0.000 0.000 0.245 119 V C 2.875 178.925 176.094 -0.074 0.000 1.043 119 V CA 2.241 64.390 62.300 -0.253 0.000 1.014 119 V CB -0.776 30.748 31.823 -0.499 0.000 0.645 119 V HN 0.419 nan 8.190 nan 0.000 0.447 120 Q N -0.449 119.223 119.800 -0.212 0.000 2.077 120 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 120 Q C 2.456 178.527 176.000 0.118 0.000 0.989 120 Q CA 1.965 57.751 55.803 -0.028 0.000 0.853 120 Q CB -0.354 28.319 28.738 -0.108 0.000 0.907 120 Q HN 0.570 nan 8.270 nan 0.000 0.418 121 Q N 1.285 121.112 119.800 0.045 0.000 2.030 121 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 121 Q C 2.010 178.070 176.000 0.100 0.000 0.986 121 Q CA 1.619 57.460 55.803 0.063 0.000 0.843 121 Q CB -0.160 28.598 28.738 0.032 0.000 0.904 121 Q HN 0.286 nan 8.270 nan 0.000 0.420 122 R N -0.852 119.719 120.500 0.119 0.000 2.113 122 R HA -0.208 4.133 4.340 0.000 0.000 0.244 122 R C 2.212 178.605 176.300 0.154 0.000 1.142 122 R CA 2.030 58.206 56.100 0.127 0.000 0.953 122 R CB -0.403 29.987 30.300 0.150 0.000 0.860 122 R HN 0.321 nan 8.270 nan 0.000 0.438 123 Y N -0.237 120.101 120.300 0.063 0.000 2.651 123 Y HA -0.141 4.409 4.550 0.000 0.000 0.296 123 Y C 2.270 178.156 175.900 -0.022 0.000 1.150 123 Y CA 1.502 59.615 58.100 0.022 0.000 1.348 123 Y CB -0.261 38.218 38.460 0.031 0.000 0.983 123 Y HN 0.234 nan 8.280 nan 0.000 0.555 124 T N -2.619 112.003 114.554 0.113 0.000 3.086 124 T HA 0.016 4.366 4.350 0.000 0.000 0.250 124 T C 0.882 175.547 174.700 -0.059 0.000 1.074 124 T CA 0.353 62.461 62.100 0.014 0.000 0.988 124 T CB -0.125 68.748 68.868 0.007 0.000 0.988 124 T HN 0.527 nan 8.240 nan 0.000 0.530 125 Q N 0.139 119.908 119.800 -0.051 0.000 2.063 125 Q HA 0.411 4.751 4.340 0.000 0.000 0.258 125 Q C -1.088 174.859 176.000 -0.088 0.000 0.855 125 Q CA -0.566 55.186 55.803 -0.085 0.000 1.057 125 Q CB 0.704 29.398 28.738 -0.073 0.000 1.267 125 Q HN 0.232 nan 8.270 nan 0.000 0.419 126 S N -0.028 115.605 115.700 -0.112 0.000 2.513 126 S HA 0.770 5.240 4.470 0.000 0.000 0.299 126 S C 0.085 174.589 174.600 -0.160 0.000 1.087 126 S CA -0.391 57.726 58.200 -0.139 0.000 1.012 126 S CB 1.695 64.782 63.200 -0.188 0.000 1.044 126 S HN 0.469 nan 8.310 nan 0.000 0.485 127 G N 0.034 108.740 108.800 -0.158 0.000 2.527 127 G HA2 0.450 4.410 3.960 0.000 0.000 0.248 127 G HA3 0.450 4.410 3.960 0.000 0.000 0.248 127 G C 1.078 175.851 174.900 -0.212 0.000 1.231 127 G CA 0.135 45.121 45.100 -0.189 0.000 0.838 127 G HN 1.535 nan 8.290 nan 0.000 0.570 128 G N -1.264 107.377 108.800 -0.265 0.000 2.184 128 G HA2 -0.013 3.947 3.960 0.000 0.000 0.264 128 G HA3 -0.013 3.947 3.960 0.000 0.000 0.264 128 G C 0.367 175.265 174.900 -0.004 0.000 0.975 128 G CA 1.086 46.077 45.100 -0.182 0.000 0.642 128 G HN 2.103 nan 8.290 nan 0.000 0.536 129 V N -2.450 117.409 119.914 -0.092 0.000 2.914 129 V HA 0.945 5.065 4.120 0.000 0.000 0.314 129 V C 0.034 176.102 176.094 -0.043 0.000 1.084 129 V CA -0.838 61.408 62.300 -0.090 0.000 0.963 129 V CB 1.788 33.435 31.823 -0.293 0.000 1.025 129 V HN 0.885 nan 8.190 nan 0.000 0.432 130 R N 2.047 122.542 120.500 -0.008 0.000 2.540 130 R HA 0.750 5.090 4.340 0.000 0.000 0.287 130 R C -2.838 173.460 176.300 -0.002 0.000 0.980 130 R CA -1.762 54.338 56.100 0.001 0.000 0.966 130 R CB 1.263 31.568 30.300 0.009 0.000 1.106 130 R HN 0.488 nan 8.270 nan 0.000 0.480 131 P HA -0.053 nan 4.420 nan 0.000 0.270 131 P C -0.972 176.308 177.300 -0.032 0.000 1.227 131 P CA 0.119 63.250 63.100 0.052 0.000 0.788 131 P CB 0.282 32.023 31.700 0.068 0.000 0.926 132 F N 0.222 120.162 119.950 -0.016 0.000 2.456 132 F HA 0.291 4.818 4.527 0.000 0.000 0.358 132 F C 1.676 177.469 175.800 -0.012 0.000 1.095 132 F CA 0.414 58.371 58.000 -0.072 0.000 1.216 132 F CB 0.212 39.108 39.000 -0.174 0.000 1.125 132 F HN 0.236 nan 8.300 nan 0.000 0.549 133 G N 3.659 112.554 108.800 0.158 0.000 3.458 133 G HA2 0.459 4.419 3.960 0.000 0.000 0.256 133 G HA3 0.459 4.419 3.960 0.000 0.000 0.256 133 G C -0.866 174.129 174.900 0.158 0.000 0.938 133 G CA -0.088 45.093 45.100 0.135 0.000 1.890 133 G HN 0.441 nan 8.290 nan 0.000 0.639 134 V N -0.381 119.631 119.914 0.163 0.000 3.048 134 V HA 0.657 4.777 4.120 0.000 0.000 0.303 134 V C -0.432 175.724 176.094 0.104 0.000 1.214 134 V CA -0.803 61.598 62.300 0.168 0.000 0.984 134 V CB 2.338 34.250 31.823 0.149 0.000 1.054 134 V HN 0.301 nan 8.190 nan 0.000 0.430 135 S N 1.289 117.053 115.700 0.106 0.000 2.548 135 S HA 0.888 5.358 4.470 0.000 0.000 0.286 135 S C -0.392 174.252 174.600 0.072 0.000 1.098 135 S CA -0.434 57.799 58.200 0.054 0.000 0.930 135 S CB 2.137 65.350 63.200 0.022 0.000 1.070 135 S HN 1.100 nan 8.310 nan 0.000 0.480 136 T N 0.207 114.787 114.554 0.043 0.000 2.901 136 T HA 0.779 5.129 4.350 0.000 0.000 0.293 136 T C -1.191 173.528 174.700 0.031 0.000 1.084 136 T CA -0.827 61.307 62.100 0.057 0.000 1.008 136 T CB 0.796 69.680 68.868 0.027 0.000 1.170 136 T HN 0.402 nan 8.240 nan 0.000 0.509 137 L N 1.716 122.959 121.223 0.033 0.000 2.372 137 L HA 0.584 4.924 4.340 0.000 0.000 0.274 137 L C -1.055 175.841 176.870 0.043 0.000 0.988 137 L CA -0.913 53.941 54.840 0.025 0.000 0.833 137 L CB 1.594 43.644 42.059 -0.016 0.000 1.236 137 L HN 0.629 nan 8.230 nan 0.000 0.410 138 I N 3.167 123.782 120.570 0.075 0.000 2.389 138 I HA 0.700 4.870 4.170 0.000 0.000 0.288 138 I C -0.055 176.106 176.117 0.075 0.000 0.999 138 I CA -0.110 61.221 61.300 0.052 0.000 1.129 138 I CB 1.922 39.941 38.000 0.031 0.000 1.288 138 I HN 0.636 nan 8.210 nan 0.000 0.444 139 A N 4.323 127.153 122.820 0.017 0.000 2.515 139 A HA 1.030 5.350 4.320 0.000 0.000 0.296 139 A C -0.285 177.260 177.584 -0.065 0.000 1.094 139 A CA -0.181 51.850 52.037 -0.011 0.000 0.718 139 A CB 1.888 20.871 19.000 -0.028 0.000 1.307 139 A HN 0.919 nan 8.150 nan 0.000 0.408 140 G N -0.847 107.868 108.800 -0.142 0.000 2.344 140 G HA2 0.494 4.454 3.960 0.000 0.000 0.282 140 G HA3 0.494 4.454 3.960 0.000 0.000 0.282 140 G C -1.848 172.879 174.900 -0.287 0.000 1.281 140 G CA -0.670 44.346 45.100 -0.139 0.000 0.877 140 G HN 0.824 nan 8.290 nan 0.000 0.494 141 F N 0.939 120.949 119.950 0.100 0.000 2.518 141 F HA 0.452 4.979 4.527 0.000 0.000 0.323 141 F C 0.746 176.666 175.800 0.200 0.000 1.129 141 F CA -0.662 57.418 58.000 0.133 0.000 0.920 141 F CB 2.203 41.271 39.000 0.113 0.000 1.160 141 F HN 0.402 nan 8.300 nan 0.000 0.440 142 D N 1.453 122.043 120.400 0.316 0.000 2.003 142 D HA -0.124 4.516 4.640 0.000 0.000 0.251 142 D C 0.615 177.047 176.300 0.219 0.000 1.063 142 D CA 1.221 55.370 54.000 0.248 0.000 0.968 142 D CB -0.208 40.695 40.800 0.172 0.000 1.349 142 D HN 0.438 nan 8.370 nan 0.000 0.514 143 R N 0.967 121.477 120.500 0.018 0.000 2.053 143 R HA -0.192 4.148 4.340 0.000 0.000 0.197 143 R C -0.453 175.868 176.300 0.036 0.000 0.634 143 R CA 0.893 57.001 56.100 0.013 0.000 0.415 143 R CB -1.309 28.995 30.300 0.006 0.000 1.415 143 R HN 0.444 nan 8.270 nan 0.000 0.550 144 D N -2.439 118.039 120.400 0.130 0.000 2.530 144 D HA -0.016 4.624 4.640 0.000 0.000 0.290 144 D C -0.123 176.382 176.300 0.342 0.000 1.398 144 D CA -0.413 53.659 54.000 0.120 0.000 0.848 144 D CB 0.032 40.842 40.800 0.017 0.000 1.279 144 D HN 0.362 nan 8.370 nan 0.000 0.483 145 E N 2.719 123.122 120.200 0.338 0.000 2.152 145 E HA 0.242 4.592 4.350 0.000 0.000 0.285 145 E C -2.239 174.486 176.600 0.208 0.000 1.043 145 E CA -2.055 54.497 56.400 0.253 0.000 0.839 145 E CB 1.302 31.088 29.700 0.144 0.000 1.069 145 E HN -0.033 nan 8.360 nan 0.000 0.399 146 P HA 0.041 nan 4.420 nan 0.000 0.269 146 P C -1.103 176.033 177.300 -0.273 0.000 1.209 146 P CA 0.013 62.815 63.100 -0.497 0.000 0.776 146 P CB 0.825 32.360 31.700 -0.274 0.000 0.876 147 K N 2.018 122.227 120.400 -0.319 0.000 2.371 147 K HA 0.626 4.946 4.320 0.000 0.000 0.251 147 K C -0.895 175.680 176.600 -0.042 0.000 0.934 147 K CA -0.942 55.301 56.287 -0.073 0.000 0.798 147 K CB 2.294 34.860 32.500 0.110 0.000 1.204 147 K HN 0.383 nan 8.250 nan 0.000 0.427 148 L N 2.598 123.802 121.223 -0.031 0.000 2.516 148 L HA 0.473 4.813 4.340 0.000 0.000 0.267 148 L C -1.960 174.902 176.870 -0.014 0.000 0.957 148 L CA -0.373 54.485 54.840 0.031 0.000 0.860 148 L CB 1.296 43.363 42.059 0.012 0.000 1.265 148 L HN 0.608 nan 8.230 nan 0.000 0.403 149 Y N 2.477 122.853 120.300 0.126 0.000 2.605 149 Y HA 0.700 5.250 4.550 0.000 0.000 0.343 149 Y C -0.529 175.480 175.900 0.181 0.000 1.036 149 Y CA -0.601 57.624 58.100 0.209 0.000 1.065 149 Y CB 2.128 40.690 38.460 0.169 0.000 1.288 149 Y HN 0.576 nan 8.280 nan 0.000 0.481 150 Q N 1.314 121.354 119.800 0.399 0.000 2.389 150 Q HA 0.584 4.924 4.340 0.000 0.000 0.277 150 Q C -1.643 174.498 176.000 0.235 0.000 1.082 150 Q CA -0.751 55.173 55.803 0.202 0.000 0.810 150 Q CB 2.676 31.422 28.738 0.014 0.000 1.374 150 Q HN 0.854 nan 8.270 nan 0.000 0.422 151 T N -0.279 114.354 114.554 0.132 0.000 2.906 151 T HA 0.681 5.031 4.350 0.000 0.000 0.295 151 T C -0.707 174.034 174.700 0.069 0.000 1.061 151 T CA -0.750 61.424 62.100 0.123 0.000 1.000 151 T CB 1.863 70.757 68.868 0.042 0.000 1.103 151 T HN 0.666 nan 8.240 nan 0.000 0.486 152 E N 1.247 121.492 120.200 0.075 0.000 2.359 152 E HA 0.478 4.828 4.350 0.000 0.000 0.266 152 E C -2.489 174.142 176.600 0.051 0.000 0.920 152 E CA -2.605 53.829 56.400 0.056 0.000 0.788 152 E CB 1.570 31.306 29.700 0.060 0.000 1.279 152 E HN 0.211 nan 8.360 nan 0.000 0.438 153 P HA -0.275 nan 4.420 nan 0.000 0.218 153 P C 1.328 178.672 177.300 0.073 0.000 1.150 153 P CA 2.165 65.314 63.100 0.082 0.000 0.841 153 P CB 0.043 31.798 31.700 0.091 0.000 0.784 154 S N -2.378 113.356 115.700 0.056 0.000 2.481 154 S HA 0.108 4.578 4.470 0.000 0.000 0.231 154 S C 1.731 176.364 174.600 0.055 0.000 0.996 154 S CA 0.829 59.057 58.200 0.046 0.000 0.942 154 S CB -1.178 62.043 63.200 0.035 0.000 0.768 154 S HN 0.310 nan 8.310 nan 0.000 0.520 155 G N 0.224 109.059 108.800 0.059 0.000 2.159 155 G HA2 -0.208 3.752 3.960 0.000 0.000 0.227 155 G HA3 -0.208 3.752 3.960 0.000 0.000 0.227 155 G C -0.101 174.874 174.900 0.126 0.000 0.986 155 G CA -0.007 45.127 45.100 0.056 0.000 0.651 155 G HN 0.527 nan 8.290 nan 0.000 0.523 156 I N 1.316 121.966 120.570 0.134 0.000 2.581 156 I HA 0.652 4.822 4.170 0.000 0.000 0.288 156 I C 0.392 176.666 176.117 0.262 0.000 1.047 156 I CA -0.745 60.656 61.300 0.169 0.000 1.374 156 I CB 0.593 38.649 38.000 0.093 0.000 1.423 156 I HN 0.363 nan 8.210 nan 0.000 0.549 157 Y N 3.629 123.975 120.300 0.076 0.000 2.625 157 Y HA 0.863 5.414 4.550 0.000 0.000 0.338 157 Y C -0.848 175.156 175.900 0.172 0.000 1.123 157 Y CA -1.249 56.928 58.100 0.128 0.000 1.046 157 Y CB 1.042 39.557 38.460 0.091 0.000 1.299 157 Y HN 0.616 nan 8.280 nan 0.000 0.464 158 S N -0.133 115.705 115.700 0.231 0.000 2.645 158 S HA 0.649 5.119 4.470 0.000 0.000 0.268 158 S C -1.380 173.283 174.600 0.106 0.000 1.110 158 S CA -0.586 57.648 58.200 0.057 0.000 0.823 158 S CB 0.625 63.787 63.200 -0.064 0.000 1.091 158 S HN 1.511 nan 8.310 nan 0.000 0.466 159 S N -0.448 115.048 115.700 -0.339 0.000 2.608 159 S HA 0.870 5.340 4.470 0.000 0.000 0.291 159 S C -1.466 172.763 174.600 -0.618 0.000 1.146 159 S CA -0.666 57.168 58.200 -0.610 0.000 1.043 159 S CB 0.295 62.900 63.200 -0.993 0.000 1.037 159 S HN 0.783 nan 8.310 nan 0.000 0.520 160 W N -0.259 120.880 121.300 -0.268 0.000 3.032 160 W HA 0.515 5.175 4.660 -0.000 0.000 0.335 160 W C 0.957 177.398 176.519 -0.131 0.000 1.154 160 W CA -0.739 56.515 57.345 -0.152 0.000 1.204 160 W CB 1.725 31.126 29.460 -0.097 0.000 1.416 160 W HN 0.684 nan 8.180 nan 0.000 0.521 161 S N 1.069 116.834 115.700 0.108 0.000 2.371 161 S HA 0.344 4.814 4.470 0.000 0.000 0.224 161 S C 0.468 175.131 174.600 0.106 0.000 1.029 161 S CA 1.051 59.285 58.200 0.058 0.000 0.978 161 S CB -0.010 63.211 63.200 0.034 0.000 0.833 161 S HN 0.510 nan 8.310 nan 0.000 0.466 162 A N 0.203 123.137 122.820 0.191 0.000 2.604 162 A HA 0.786 5.106 4.320 0.000 0.000 0.295 162 A C -1.169 176.500 177.584 0.142 0.000 1.067 162 A CA -0.576 51.540 52.037 0.132 0.000 0.683 162 A CB 1.708 20.765 19.000 0.094 0.000 1.281 162 A HN 0.105 nan 8.150 nan 0.000 0.407 163 Q N -0.399 119.377 119.800 -0.041 0.000 2.829 163 Q HA 0.714 5.054 4.340 0.000 0.000 0.296 163 Q C -1.142 174.710 176.000 -0.246 0.000 0.893 163 Q CA 0.336 55.965 55.803 -0.289 0.000 0.772 163 Q CB 1.645 29.914 28.738 -0.782 0.000 1.489 163 Q HN 1.661 nan 8.270 nan 0.000 0.420 164 T N 1.028 115.400 114.554 -0.302 0.000 2.889 164 T HA 0.819 5.169 4.350 0.000 0.000 0.315 164 T C -1.513 173.054 174.700 -0.221 0.000 1.291 164 T CA -0.116 61.861 62.100 -0.206 0.000 1.028 164 T CB 0.670 69.458 68.868 -0.133 0.000 1.235 164 T HN 0.807 nan 8.240 nan 0.000 0.491 165 I N -0.061 120.407 120.570 -0.171 0.000 3.095 165 I HA 0.930 5.100 4.170 0.000 0.000 0.310 165 I C 0.315 176.358 176.117 -0.123 0.000 1.196 165 I CA -0.748 60.465 61.300 -0.144 0.000 0.985 165 I CB 1.705 39.624 38.000 -0.134 0.000 1.250 165 I HN 1.208 nan 8.210 nan 0.000 0.446 166 G N 2.555 111.295 108.800 -0.100 0.000 2.549 166 G HA2 -0.052 3.908 3.960 0.000 0.000 0.404 166 G HA3 -0.052 3.908 3.960 0.000 0.000 0.404 166 G C -0.672 174.183 174.900 -0.075 0.000 1.292 166 G CA -0.420 44.621 45.100 -0.098 0.000 0.935 166 G HN 1.233 nan 8.290 nan 0.000 0.512 167 R N 0.239 120.697 120.500 -0.070 0.000 2.537 167 R HA 0.425 4.765 4.340 0.000 0.000 0.280 167 R C 0.735 177.004 176.300 -0.053 0.000 1.058 167 R CA 0.701 56.769 56.100 -0.053 0.000 1.057 167 R CB -0.287 29.984 30.300 -0.049 0.000 0.973 167 R HN 1.057 nan 8.270 nan 0.000 0.438 168 N N 0.272 118.948 118.700 -0.040 0.000 2.828 168 N HA -0.278 4.462 4.740 0.000 0.000 0.248 168 N C 0.503 175.989 175.510 -0.040 0.000 1.044 168 N CA 1.039 54.068 53.050 -0.035 0.000 0.851 168 N CB -0.855 37.610 38.487 -0.037 0.000 1.136 168 N HN 0.870 nan 8.380 nan 0.000 0.572 169 S N -0.311 115.359 115.700 -0.051 0.000 2.419 169 S HA -0.153 4.317 4.470 0.000 0.000 0.235 169 S C 1.660 176.235 174.600 -0.042 0.000 1.019 169 S CA 1.166 59.329 58.200 -0.062 0.000 0.982 169 S CB -0.024 63.125 63.200 -0.085 0.000 0.789 169 S HN 0.264 nan 8.310 nan 0.000 0.490 170 K N 1.377 121.761 120.400 -0.027 0.000 2.063 170 K HA -0.012 4.308 4.320 0.000 0.000 0.208 170 K C 2.312 178.915 176.600 0.006 0.000 1.048 170 K CA 1.938 58.220 56.287 -0.008 0.000 0.928 170 K CB -0.940 31.559 32.500 -0.001 0.000 0.713 170 K HN 0.503 nan 8.250 nan 0.000 0.442 171 T N -0.251 114.305 114.554 0.003 0.000 2.639 171 T HA -0.128 4.222 4.350 0.000 0.000 0.261 171 T C 1.741 176.465 174.700 0.040 0.000 1.053 171 T CA 1.443 63.554 62.100 0.019 0.000 1.158 171 T CB -0.523 68.349 68.868 0.005 0.000 0.863 171 T HN 0.071 nan 8.240 nan 0.000 0.413 172 V N 1.634 121.556 119.914 0.014 0.000 2.568 172 V HA -0.157 3.963 4.120 0.000 0.000 0.253 172 V C 2.568 178.706 176.094 0.074 0.000 1.072 172 V CA 1.939 64.255 62.300 0.028 0.000 1.084 172 V CB -0.552 31.247 31.823 -0.040 0.000 0.676 172 V HN 0.349 nan 8.190 nan 0.000 0.469 173 R N -0.529 119.990 120.500 0.031 0.000 2.081 173 R HA -0.196 4.144 4.340 0.000 0.000 0.235 173 R C 2.265 178.609 176.300 0.073 0.000 1.131 173 R CA 2.008 58.126 56.100 0.029 0.000 0.960 173 R CB -0.222 30.072 30.300 -0.010 0.000 0.856 173 R HN 0.520 nan 8.270 nan 0.000 0.436 174 E N 0.013 120.257 120.200 0.074 0.000 2.070 174 E HA -0.224 4.127 4.350 0.000 0.000 0.197 174 E C 1.516 178.173 176.600 0.094 0.000 1.004 174 E CA 1.570 58.013 56.400 0.072 0.000 0.805 174 E CB -0.432 29.305 29.700 0.063 0.000 0.744 174 E HN 0.359 nan 8.360 nan 0.000 0.451 175 F N 0.482 120.431 119.950 -0.002 0.000 2.120 175 F HA -0.219 4.308 4.527 0.000 0.000 0.300 175 F C 1.743 177.546 175.800 0.005 0.000 1.095 175 F CA 1.381 59.381 58.000 0.000 0.000 1.249 175 F CB -0.070 38.927 39.000 -0.004 0.000 0.995 175 F HN -0.001 nan 8.300 nan 0.000 0.480 176 L N -0.054 121.286 121.223 0.196 0.000 2.072 176 L HA -0.153 4.187 4.340 0.000 0.000 0.205 176 L C 2.362 179.232 176.870 -0.000 0.000 1.079 176 L CA 1.385 56.286 54.840 0.101 0.000 0.752 176 L CB -0.892 41.250 42.059 0.139 0.000 0.906 176 L HN 0.114 nan 8.230 nan 0.000 0.436 177 E N 0.358 120.568 120.200 0.017 0.000 2.160 177 E HA -0.211 4.139 4.350 0.000 0.000 0.195 177 E C 2.038 178.612 176.600 -0.044 0.000 0.991 177 E CA 0.992 57.397 56.400 0.008 0.000 0.810 177 E CB 0.056 29.772 29.700 0.027 0.000 0.742 177 E HN 0.422 nan 8.360 nan 0.000 0.466 178 K N 0.496 120.834 120.400 -0.104 0.000 2.099 178 K HA 0.054 4.374 4.320 0.000 0.000 0.203 178 K C 0.775 177.260 176.600 -0.192 0.000 1.047 178 K CA 0.252 56.454 56.287 -0.142 0.000 0.963 178 K CB -0.256 32.142 32.500 -0.169 0.000 0.759 178 K HN 0.036 nan 8.250 nan 0.000 0.451 179 N N 3.236 121.741 118.700 -0.324 0.000 2.402 179 N HA -0.015 4.725 4.740 0.000 0.000 0.259 179 N C 0.153 175.585 175.510 -0.129 0.000 1.167 179 N CA 0.250 53.121 53.050 -0.298 0.000 0.949 179 N CB 0.652 38.803 38.487 -0.561 0.000 1.212 179 N HN 0.250 nan 8.380 nan 0.000 0.493 183 P HA 0.027 nan 4.420 nan 0.000 0.212 183 P C 0.721 178.052 177.300 0.052 0.000 0.974 183 P CA 0.784 63.913 63.100 0.049 0.000 1.226 183 P CB -0.548 31.186 31.700 0.056 0.000 1.258 184 A N 2.383 125.231 122.820 0.046 0.000 2.309 184 A HA -0.054 4.266 4.320 0.000 0.000 0.210 184 A C 0.779 178.394 177.584 0.053 0.000 1.216 184 A CA 1.278 53.343 52.037 0.046 0.000 0.731 184 A CB -0.592 18.430 19.000 0.037 0.000 0.762 184 A HN 0.424 nan 8.150 nan 0.000 0.497 185 T N -3.617 110.974 114.554 0.061 0.000 2.802 185 T HA 0.294 4.644 4.350 0.000 0.000 0.311 185 T C 1.008 175.754 174.700 0.077 0.000 1.405 185 T CA -0.194 61.946 62.100 0.067 0.000 1.016 185 T CB 1.478 70.386 68.868 0.066 0.000 1.352 185 T HN -0.114 nan 8.240 nan 0.000 0.498 186 V N 0.972 120.933 119.914 0.079 0.000 2.252 186 V HA -0.197 3.923 4.120 0.000 0.000 0.249 186 V C 2.548 178.700 176.094 0.097 0.000 1.056 186 V CA 2.512 64.860 62.300 0.080 0.000 1.022 186 V CB -0.619 31.252 31.823 0.079 0.000 0.641 186 V HN 1.007 nan 8.190 nan 0.000 0.445 187 E N 0.494 120.777 120.200 0.139 0.000 2.021 187 E HA -0.292 4.058 4.350 0.000 0.000 0.200 187 E C 2.273 179.012 176.600 0.231 0.000 1.015 187 E CA 1.965 58.509 56.400 0.240 0.000 0.824 187 E CB -0.219 29.591 29.700 0.183 0.000 0.762 187 E HN 0.847 nan 8.360 nan 0.000 0.454 188 E N 0.047 120.336 120.200 0.148 0.000 2.204 188 E HA -0.208 4.142 4.350 0.000 0.000 0.195 188 E C 2.346 179.010 176.600 0.106 0.000 0.990 188 E CA 1.039 57.516 56.400 0.128 0.000 0.821 188 E CB -0.552 29.202 29.700 0.090 0.000 0.750 188 E HN 0.301 nan 8.360 nan 0.000 0.477 189 C N 0.940 120.288 119.300 0.080 0.000 2.453 189 C HA -0.060 4.400 4.460 0.000 0.000 0.277 189 C C 2.740 177.739 174.990 0.015 0.000 1.262 189 C CA 0.622 59.671 59.018 0.051 0.000 1.718 189 C CB -0.773 26.994 27.740 0.045 0.000 2.031 189 C HN 0.355 nan 8.230 nan 0.000 0.480 190 V N 1.541 121.437 119.914 -0.030 0.000 2.261 190 V HA -0.234 3.886 4.120 0.000 0.000 0.246 190 V C 2.541 178.532 176.094 -0.171 0.000 1.047 190 V CA 2.399 64.578 62.300 -0.202 0.000 1.015 190 V CB -0.897 30.626 31.823 -0.501 0.000 0.642 190 V HN 0.614 nan 8.190 nan 0.000 0.446 191 K N -0.062 120.363 120.400 0.041 0.000 2.001 191 K HA -0.269 4.051 4.320 0.000 0.000 0.214 191 K C 2.224 178.897 176.600 0.120 0.000 1.050 191 K CA 2.207 58.619 56.287 0.210 0.000 0.934 191 K CB -0.450 32.233 32.500 0.306 0.000 0.718 191 K HN 0.288 nan 8.250 nan 0.000 0.443 192 L N 1.571 122.872 121.223 0.130 0.000 2.051 192 L HA -0.215 4.125 4.340 0.000 0.000 0.214 192 L C 2.074 179.024 176.870 0.133 0.000 1.076 192 L CA 2.186 57.134 54.840 0.180 0.000 0.758 192 L CB -0.921 41.228 42.059 0.150 0.000 0.890 192 L HN 0.333 nan 8.230 nan 0.000 0.433 193 T N -1.401 113.175 114.554 0.036 0.000 2.701 193 T HA -0.143 4.207 4.350 0.000 0.000 0.263 193 T C 1.945 176.595 174.700 -0.084 0.000 1.040 193 T CA 1.648 63.734 62.100 -0.024 0.000 1.147 193 T CB -0.413 68.420 68.868 -0.058 0.000 0.865 193 T HN 0.216 nan 8.240 nan 0.000 0.426 194 V N 1.509 121.369 119.914 -0.091 0.000 2.343 194 V HA -0.197 3.923 4.120 0.000 0.000 0.247 194 V C 2.604 178.612 176.094 -0.144 0.000 1.051 194 V CA 1.625 63.865 62.300 -0.100 0.000 1.036 194 V CB -0.668 31.122 31.823 -0.054 0.000 0.654 194 V HN 0.352 nan 8.190 nan 0.000 0.451 195 R N 1.016 121.439 120.500 -0.128 0.000 2.103 195 R HA -0.210 4.130 4.340 0.000 0.000 0.234 195 R C 2.720 178.549 176.300 -0.786 0.000 1.132 195 R CA 2.242 58.171 56.100 -0.285 0.000 0.925 195 R CB -0.801 29.506 30.300 0.012 0.000 0.842 195 R HN 0.715 nan 8.270 nan 0.000 0.430 196 S N 1.029 116.203 115.700 -0.877 0.000 2.374 196 S HA -0.187 4.283 4.470 0.000 0.000 0.227 196 S C 2.094 176.413 174.600 -0.468 0.000 1.037 196 S CA 1.254 58.908 58.200 -0.909 0.000 1.024 196 S CB -0.639 62.458 63.200 -0.172 0.000 0.861 196 S HN 0.250 nan 8.310 nan 0.000 0.456 197 L N 0.812 121.861 121.223 -0.291 0.000 2.046 197 L HA -0.032 4.308 4.340 0.000 0.000 0.208 197 L C 2.692 179.447 176.870 -0.193 0.000 1.077 197 L CA 1.231 55.955 54.840 -0.194 0.000 0.747 197 L CB -0.586 41.389 42.059 -0.139 0.000 0.896 197 L HN 0.337 nan 8.230 nan 0.000 0.432 198 L N -0.489 120.607 121.223 -0.213 0.000 2.081 198 L HA -0.239 4.101 4.340 0.000 0.000 0.212 198 L C 2.597 179.372 176.870 -0.158 0.000 1.080 198 L CA 1.077 55.821 54.840 -0.160 0.000 0.754 198 L CB -0.723 41.251 42.059 -0.140 0.000 0.893 198 L HN 0.339 nan 8.230 nan 0.000 0.433 199 E N -0.298 119.760 120.200 -0.236 0.000 2.273 199 E HA -0.168 4.182 4.350 0.000 0.000 0.198 199 E C 1.927 178.471 176.600 -0.094 0.000 1.002 199 E CA 1.215 57.520 56.400 -0.159 0.000 0.828 199 E CB -0.112 29.472 29.700 -0.193 0.000 0.747 199 E HN 0.454 nan 8.360 nan 0.000 0.491 200 V N -0.906 118.946 119.914 -0.103 0.000 3.431 200 V HA -0.002 4.118 4.120 0.000 0.000 0.255 200 V C 2.131 178.184 176.094 -0.067 0.000 1.403 200 V CA 0.194 62.451 62.300 -0.072 0.000 1.101 200 V CB 0.422 32.203 31.823 -0.069 0.000 0.891 200 V HN -0.043 nan 8.190 nan 0.000 0.446 201 V N -0.256 119.610 119.914 -0.079 0.000 2.392 201 V HA -0.140 3.980 4.120 0.000 0.000 0.249 201 V C 0.784 176.846 176.094 -0.052 0.000 1.059 201 V CA 1.265 63.525 62.300 -0.067 0.000 1.051 201 V CB -0.655 31.125 31.823 -0.072 0.000 0.658 201 V HN 0.788 nan 8.190 nan 0.000 0.455 202 Q N -0.009 119.759 119.800 -0.053 0.000 2.352 202 Q HA -0.132 4.208 4.340 0.000 0.000 0.335 202 Q C 0.360 176.340 176.000 -0.033 0.000 1.313 202 Q CA 0.977 56.756 55.803 -0.039 0.000 0.836 202 Q CB -2.297 26.422 28.738 -0.032 0.000 1.020 202 Q HN 0.701 nan 8.270 nan 0.000 0.322 207 A N 2.835 125.651 122.820 -0.008 0.000 1.851 207 A HA -0.059 4.261 4.320 0.000 0.000 0.216 207 A C 2.174 179.754 177.584 -0.007 0.000 1.195 207 A CA 2.325 54.361 52.037 -0.002 0.000 0.622 207 A CB -0.302 18.702 19.000 0.006 0.000 0.831 207 A HN 1.214 nan 8.150 nan 0.000 0.444 208 K N 0.098 120.494 120.400 -0.006 0.000 2.574 208 K HA 0.025 4.345 4.320 0.000 0.000 0.193 208 K C 0.934 177.525 176.600 -0.015 0.000 1.035 208 K CA 1.588 57.871 56.287 -0.008 0.000 0.982 208 K CB -0.600 31.896 32.500 -0.005 0.000 0.795 208 K HN 0.584 nan 8.250 nan 0.000 0.491 209 N N -0.197 118.490 118.700 -0.020 0.000 2.254 209 N HA 0.179 4.919 4.740 0.000 0.000 0.190 209 N C -0.557 174.930 175.510 -0.038 0.000 1.107 209 N CA -0.038 52.995 53.050 -0.029 0.000 0.869 209 N CB 0.422 38.891 38.487 -0.031 0.000 0.983 209 N HN 0.187 nan 8.380 nan 0.000 0.487 210 I N 1.403 121.952 120.570 -0.035 0.000 2.474 210 I HA 0.198 4.368 4.170 0.000 0.000 0.294 210 I C -0.745 175.348 176.117 -0.040 0.000 1.005 210 I CA -0.677 60.596 61.300 -0.045 0.000 1.113 210 I CB 2.016 39.986 38.000 -0.050 0.000 1.289 210 I HN 0.038 nan 8.210 nan 0.000 0.436 211 E N 7.038 127.210 120.200 -0.047 0.000 2.275 211 E HA 0.612 4.962 4.350 0.000 0.000 0.270 211 E C -1.703 174.866 176.600 -0.052 0.000 0.882 211 E CA -0.765 55.611 56.400 -0.040 0.000 0.758 211 E CB 2.576 32.260 29.700 -0.027 0.000 1.195 211 E HN 0.268 nan 8.360 nan 0.000 0.419 212 I N 2.201 122.738 120.570 -0.056 0.000 2.569 212 I HA 0.437 4.607 4.170 0.000 0.000 0.296 212 I C -0.396 175.692 176.117 -0.048 0.000 1.028 212 I CA -0.699 60.559 61.300 -0.070 0.000 1.082 212 I CB 2.010 39.938 38.000 -0.119 0.000 1.264 212 I HN 0.678 nan 8.210 nan 0.000 0.429 213 T N 4.491 119.022 114.554 -0.038 0.000 2.893 213 T HA 0.623 4.973 4.350 0.000 0.000 0.293 213 T C -0.553 174.142 174.700 -0.008 0.000 1.027 213 T CA -0.446 61.645 62.100 -0.015 0.000 0.988 213 T CB 2.467 71.335 68.868 -0.001 0.000 1.043 213 T HN 0.235 nan 8.240 nan 0.000 0.461 214 V N 3.192 123.112 119.914 0.011 0.000 2.448 214 V HA 0.711 4.831 4.120 0.000 0.000 0.295 214 V C -0.119 176.017 176.094 0.071 0.000 1.025 214 V CA -0.926 61.394 62.300 0.034 0.000 0.859 214 V CB 1.525 33.368 31.823 0.033 0.000 0.988 214 V HN 0.754 nan 8.190 nan 0.000 0.431 215 V N 3.112 123.092 119.914 0.110 0.000 2.448 215 V HA 0.698 4.818 4.120 0.000 0.000 0.295 215 V C -0.452 175.855 176.094 0.354 0.000 1.025 215 V CA -0.436 61.975 62.300 0.184 0.000 0.859 215 V CB 1.438 33.352 31.823 0.151 0.000 0.988 215 V HN 0.869 nan 8.190 nan 0.000 0.431 216 K N 4.789 125.362 120.400 0.289 0.000 2.280 216 K HA 0.656 4.976 4.320 0.000 0.000 0.234 216 K C -2.684 173.797 176.600 -0.200 0.000 1.028 216 K CA -2.133 54.246 56.287 0.153 0.000 0.882 216 K CB 2.071 34.582 32.500 0.018 0.000 1.194 216 K HN 0.466 nan 8.250 nan 0.000 0.458 217 P HA -0.048 nan 4.420 nan 0.000 0.271 217 P C -1.133 175.987 177.300 -0.300 0.000 1.233 217 P CA 0.229 62.758 63.100 -0.951 0.000 0.789 217 P CB 0.275 31.471 31.700 -0.839 0.000 0.951 218 D N 0.401 120.699 120.400 -0.170 0.000 2.735 218 D HA -0.162 4.478 4.640 0.000 0.000 0.235 218 D C -0.400 175.897 176.300 -0.005 0.000 1.175 218 D CA 1.336 55.300 54.000 -0.060 0.000 0.683 218 D CB -1.622 39.133 40.800 -0.073 0.000 1.008 218 D HN 0.463 nan 8.370 nan 0.000 0.416 219 S N -1.240 114.500 115.700 0.067 0.000 3.476 219 S HA -0.255 4.215 4.470 0.000 0.000 0.309 219 S C 0.078 174.719 174.600 0.068 0.000 1.222 219 S CA 1.060 59.317 58.200 0.096 0.000 0.922 219 S CB -0.583 62.656 63.200 0.066 0.000 1.023 219 S HN 0.613 nan 8.310 nan 0.000 0.591 220 D N 1.191 121.621 120.400 0.051 0.000 2.456 220 D HA 0.544 5.184 4.640 0.000 0.000 0.219 220 D C -0.251 176.092 176.300 0.072 0.000 1.126 220 D CA -0.103 53.923 54.000 0.043 0.000 0.890 220 D CB 0.085 40.893 40.800 0.013 0.000 1.025 220 D HN 0.435 nan 8.370 nan 0.000 0.511 221 I N 3.263 123.874 120.570 0.070 0.000 2.433 221 I HA 0.390 4.560 4.170 0.000 0.000 0.292 221 I C -0.627 175.520 176.117 0.050 0.000 1.001 221 I CA -1.099 60.244 61.300 0.072 0.000 1.119 221 I CB 2.209 40.252 38.000 0.072 0.000 1.289 221 I HN 0.051 nan 8.210 nan 0.000 0.438 222 V N 5.831 125.772 119.914 0.045 0.000 2.808 222 V HA 0.821 4.941 4.120 0.000 0.000 0.308 222 V C -0.944 175.165 176.094 0.024 0.000 1.099 222 V CA -0.269 62.051 62.300 0.033 0.000 0.920 222 V CB 1.990 33.833 31.823 0.033 0.000 1.014 222 V HN 0.787 nan 8.190 nan 0.000 0.425 223 A N 7.118 129.949 122.820 0.018 0.000 2.276 223 A HA 0.778 5.098 4.320 0.000 0.000 0.316 223 A C -0.633 176.956 177.584 0.008 0.000 1.229 223 A CA -0.647 51.395 52.037 0.009 0.000 0.851 223 A CB 0.627 19.633 19.000 0.011 0.000 1.165 223 A HN 0.808 nan 8.150 nan 0.000 0.513 224 L N 2.017 123.239 121.223 -0.002 0.000 2.467 224 L HA 0.209 4.550 4.340 0.000 0.000 0.270 224 L C 1.231 178.108 176.870 0.012 0.000 1.205 224 L CA 0.476 55.320 54.840 0.006 0.000 0.828 224 L CB 0.296 42.349 42.059 -0.010 0.000 1.101 224 L HN 0.873 nan 8.230 nan 0.000 0.479 225 S N 0.411 116.126 115.700 0.024 0.000 2.580 225 S HA 0.142 4.612 4.470 0.000 0.000 0.274 225 S C 1.269 175.883 174.600 0.024 0.000 1.329 225 S CA -0.427 57.786 58.200 0.023 0.000 1.036 225 S CB 0.752 63.969 63.200 0.028 0.000 0.919 225 S HN 0.543 nan 8.310 nan 0.000 0.515 226 S N 1.759 117.469 115.700 0.018 0.000 2.428 226 S HA -0.197 4.273 4.470 0.000 0.000 0.240 226 S C 1.378 175.994 174.600 0.025 0.000 1.036 226 S CA 1.899 60.109 58.200 0.016 0.000 1.009 226 S CB -0.483 62.724 63.200 0.011 0.000 0.803 226 S HN 0.819 nan 8.310 nan 0.000 0.486 227 E N 1.274 121.493 120.200 0.031 0.000 2.042 227 E HA 0.036 4.386 4.350 0.000 0.000 0.189 227 E C 2.056 178.694 176.600 0.064 0.000 0.974 227 E CA 0.694 57.117 56.400 0.039 0.000 0.806 227 E CB -0.431 29.287 29.700 0.030 0.000 0.769 227 E HN 0.516 nan 8.360 nan 0.000 0.451 228 E N 0.467 120.715 120.200 0.079 0.000 2.130 228 E HA -0.206 4.144 4.350 0.000 0.000 0.196 228 E C 2.000 178.747 176.600 0.245 0.000 0.998 228 E CA 1.061 57.546 56.400 0.141 0.000 0.806 228 E CB -0.231 29.553 29.700 0.141 0.000 0.738 228 E HN 0.280 nan 8.360 nan 0.000 0.459 229 I N 1.043 121.703 120.570 0.151 0.000 2.163 229 I HA -0.251 3.919 4.170 0.000 0.000 0.240 229 I C 2.377 178.591 176.117 0.161 0.000 1.081 229 I CA 0.775 62.157 61.300 0.136 0.000 1.353 229 I CB -0.431 37.586 38.000 0.028 0.000 1.054 229 I HN 0.082 nan 8.210 nan 0.000 0.407 230 N N 1.103 119.858 118.700 0.093 0.000 2.132 230 N HA -0.245 4.495 4.740 0.000 0.000 0.191 230 N C 1.869 177.421 175.510 0.070 0.000 1.015 230 N CA 1.645 54.734 53.050 0.064 0.000 0.864 230 N CB -0.128 38.381 38.487 0.038 0.000 1.006 230 N HN 0.390 nan 8.380 nan 0.000 0.430 231 Q N -1.472 118.376 119.800 0.080 0.000 2.084 231 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 231 Q C 1.676 177.670 176.000 -0.011 0.000 0.978 231 Q CA 1.348 57.159 55.803 0.014 0.000 0.844 231 Q CB -0.219 28.505 28.738 -0.024 0.000 0.898 231 Q HN 0.556 nan 8.270 nan 0.000 0.426 232 Y N -0.017 120.283 120.300 0.000 0.000 2.145 232 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 232 Y C 2.411 178.309 175.900 -0.004 0.000 1.145 232 Y CA 0.974 59.074 58.100 0.001 0.000 1.148 232 Y CB -0.443 38.017 38.460 0.000 0.000 0.981 232 Y HN -0.115 nan 8.280 nan 0.000 0.507 233 V N -0.495 119.509 119.914 0.150 0.000 2.324 233 V HA -0.378 3.742 4.120 0.000 0.000 0.250 233 V C 2.168 178.286 176.094 0.040 0.000 1.060 233 V CA 2.450 64.792 62.300 0.070 0.000 1.042 233 V CB -1.074 30.773 31.823 0.041 0.000 0.650 233 V HN 0.492 nan 8.190 nan 0.000 0.450 234 T N -1.005 113.565 114.554 0.028 0.000 2.614 234 T HA -0.306 4.044 4.350 0.000 0.000 0.263 234 T C 1.910 176.607 174.700 -0.004 0.000 1.055 234 T CA 1.951 64.055 62.100 0.005 0.000 1.162 234 T CB -0.312 68.552 68.868 -0.006 0.000 0.863 234 T HN 0.498 nan 8.240 nan 0.000 0.414 235 Q N 0.040 119.825 119.800 -0.025 0.000 2.181 235 Q HA -0.068 4.272 4.340 0.000 0.000 0.205 235 Q C 2.248 178.248 176.000 0.000 0.000 0.980 235 Q CA 1.149 56.931 55.803 -0.035 0.000 0.862 235 Q CB -0.276 28.403 28.738 -0.098 0.000 0.905 235 Q HN 0.564 nan 8.270 nan 0.000 0.429 236 I N 0.166 120.752 120.570 0.027 0.000 2.353 236 I HA -0.200 3.970 4.170 0.000 0.000 0.248 236 I C 2.048 178.185 176.117 0.033 0.000 1.119 236 I CA 0.910 62.238 61.300 0.047 0.000 1.417 236 I CB -0.237 37.804 38.000 0.068 0.000 1.078 236 I HN 0.219 nan 8.210 nan 0.000 0.421 237 E N 0.560 120.773 120.200 0.022 0.000 2.401 237 E HA -0.223 4.127 4.350 0.000 0.000 0.199 237 E C 1.977 178.586 176.600 0.015 0.000 1.023 237 E CA 0.802 57.211 56.400 0.016 0.000 0.859 237 E CB 0.106 29.812 29.700 0.009 0.000 0.780 237 E HN 0.597 nan 8.360 nan 0.000 0.523 238 Q N -0.073 119.735 119.800 0.014 0.000 2.250 238 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 238 Q C 0.835 176.846 176.000 0.018 0.000 0.941 238 Q CA 0.310 56.120 55.803 0.011 0.000 0.872 238 Q CB 0.291 29.031 28.738 0.003 0.000 0.965 238 Q HN 0.114 nan 8.270 nan 0.000 0.480 239 E N 0.868 121.084 120.200 0.026 0.000 2.594 239 E HA -0.000 4.350 4.350 0.000 0.000 0.300 239 E C 0.200 176.826 176.600 0.043 0.000 1.568 239 E CA 0.178 56.599 56.400 0.035 0.000 1.811 239 E CB 0.141 29.869 29.700 0.047 0.000 1.458 239 E HN 0.105 nan 8.360 nan 0.000 0.470 240 K N -0.528 119.892 120.400 0.033 0.000 2.644 240 K HA -0.034 4.286 4.320 0.000 0.000 0.156 240 K C 1.451 178.064 176.600 0.022 0.000 1.957 240 K CA -0.031 56.276 56.287 0.033 0.000 1.331 240 K CB 0.092 32.614 32.500 0.036 0.000 2.145 240 K HN 0.006 nan 8.250 nan 0.000 0.574 241 Q N 1.236 121.046 119.800 0.018 0.000 2.250 241 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 241 Q C -0.433 175.573 176.000 0.010 0.000 0.941 241 Q CA 0.744 56.554 55.803 0.012 0.000 0.872 241 Q CB 0.522 29.266 28.738 0.009 0.000 0.965 241 Q HN 0.163 nan 8.270 nan 0.000 0.480 242 E N 1.642 121.849 120.200 0.011 0.000 1.999 242 E HA 0.017 4.367 4.350 0.000 0.000 0.296 242 E C -0.609 175.997 176.600 0.010 0.000 1.187 242 E CA -0.019 56.387 56.400 0.009 0.000 1.229 242 E CB 0.232 29.937 29.700 0.008 0.000 1.131 242 E HN 0.197 nan 8.360 nan 0.000 0.478 243 Q N 0.000 119.805 119.800 0.009 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481