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 1g5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.494 177.584 -0.150 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 2 M N 0.538 120.060 119.600 -0.131 0.000 2.238 2 M HA 0.513 4.974 4.480 -0.032 0.000 0.347 2 M C -0.269 175.923 176.300 -0.181 0.000 1.173 2 M CA 0.304 55.499 55.300 -0.174 0.000 1.147 2 M CB 0.347 32.898 32.600 -0.081 0.000 1.547 2 M HN 0.557 nan 8.290 nan 0.000 0.455 3 R N 3.688 124.019 120.500 -0.281 0.000 2.387 3 R HA 0.329 4.650 4.340 -0.032 0.000 0.314 3 R C -1.185 175.055 176.300 -0.100 0.000 0.958 3 R CA -0.557 55.437 56.100 -0.176 0.000 0.846 3 R CB 1.613 31.791 30.300 -0.202 0.000 1.147 3 R HN 0.668 nan 8.270 nan 0.000 0.447 4 Q N 2.409 122.191 119.800 -0.029 0.000 2.331 4 Q HA 0.348 4.669 4.340 -0.032 0.000 0.257 4 Q C -0.769 175.254 176.000 0.039 0.000 0.957 4 Q CA -0.407 55.409 55.803 0.022 0.000 0.923 4 Q CB 1.369 30.169 28.738 0.102 0.000 1.212 4 Q HN 0.589 nan 8.270 nan 0.000 0.443 5 C N 1.319 120.584 119.300 -0.058 0.000 2.822 5 C HA 1.007 5.448 4.460 -0.032 0.000 0.341 5 C C -0.319 174.805 174.990 0.224 0.000 1.301 5 C CA -0.781 58.254 59.018 0.029 0.000 1.706 5 C CB 1.585 29.213 27.740 -0.187 0.000 2.178 5 C HN 0.865 nan 8.230 nan 0.000 0.481 6 A N 0.803 123.859 122.820 0.394 0.000 2.547 6 A HA 0.776 5.077 4.320 -0.032 0.000 0.297 6 A C -1.528 176.362 177.584 0.511 0.000 1.056 6 A CA -0.238 52.086 52.037 0.479 0.000 0.688 6 A CB 0.749 20.042 19.000 0.489 0.000 1.282 6 A HN 0.641 nan 8.150 nan 0.000 0.400 7 I N 2.228 123.047 120.570 0.415 0.000 2.330 7 I HA 0.378 4.529 4.170 -0.032 0.000 0.289 7 I C -0.875 175.390 176.117 0.245 0.000 1.001 7 I CA -0.406 61.102 61.300 0.346 0.000 1.193 7 I CB 0.257 38.388 38.000 0.218 0.000 1.345 7 I HN 0.635 nan 8.210 nan 0.000 0.461 8 Y N 3.346 123.740 120.300 0.156 0.000 2.528 8 Y HA 0.819 5.349 4.550 -0.034 0.000 0.335 8 Y C 0.815 176.763 175.900 0.080 0.000 1.093 8 Y CA -0.207 57.958 58.100 0.109 0.000 1.134 8 Y CB 2.360 40.872 38.460 0.086 0.000 1.253 8 Y HN 0.706 nan 8.280 nan 0.000 0.478 9 G N 1.313 110.242 108.800 0.214 0.000 2.340 9 G HA2 0.262 4.203 3.960 -0.032 0.000 0.300 9 G HA3 0.262 4.203 3.960 -0.032 0.000 0.300 9 G C -1.853 173.087 174.900 0.067 0.000 1.488 9 G CA -1.315 43.861 45.100 0.126 0.000 0.878 9 G HN 0.648 nan 8.290 nan 0.000 0.618 10 K N -0.211 120.220 120.400 0.052 0.000 2.149 10 K HA 0.629 4.930 4.320 -0.032 0.000 0.245 10 K C 0.849 177.455 176.600 0.010 0.000 1.024 10 K CA 0.094 56.395 56.287 0.023 0.000 0.899 10 K CB 0.629 33.150 32.500 0.035 0.000 1.038 10 K HN 0.926 nan 8.250 nan 0.000 0.496 11 G N -1.241 107.555 108.800 -0.006 0.000 2.599 11 G HA2 0.372 4.313 3.960 -0.032 0.000 0.264 11 G HA3 0.372 4.313 3.960 -0.032 0.000 0.264 11 G C 0.649 175.550 174.900 0.002 0.000 1.200 11 G CA -0.587 44.510 45.100 -0.005 0.000 0.896 11 G HN 1.128 nan 8.290 nan 0.000 0.536 12 G N -1.050 107.751 108.800 0.000 0.000 2.203 12 G HA2 -0.257 3.684 3.960 -0.032 0.000 0.263 12 G HA3 -0.257 3.684 3.960 -0.032 0.000 0.263 12 G C 0.729 175.630 174.900 0.002 0.000 1.012 12 G CA 0.946 46.047 45.100 0.000 0.000 0.749 12 G HN 1.665 nan 8.290 nan 0.000 0.512 13 I N -4.319 116.253 120.570 0.004 0.000 3.947 13 I HA 0.583 4.733 4.170 -0.032 0.000 0.327 13 I C 1.387 177.503 176.117 -0.002 0.000 1.519 13 I CA 0.149 61.451 61.300 0.004 0.000 1.122 13 I CB 0.381 38.388 38.000 0.013 0.000 1.146 13 I HN 0.981 nan 8.210 nan 0.000 0.442 14 G N 2.542 111.338 108.800 -0.005 0.000 2.136 14 G HA2 -0.348 3.592 3.960 -0.032 0.000 0.242 14 G HA3 -0.348 3.592 3.960 -0.032 0.000 0.242 14 G C 0.833 175.726 174.900 -0.012 0.000 0.989 14 G CA 0.646 45.740 45.100 -0.011 0.000 0.682 14 G HN 0.576 nan 8.290 nan 0.000 0.522 15 K N 1.040 121.437 120.400 -0.004 0.000 2.009 15 K HA -0.127 4.174 4.320 -0.032 0.000 0.210 15 K C 2.880 179.467 176.600 -0.023 0.000 1.049 15 K CA 2.390 58.676 56.287 -0.001 0.000 0.929 15 K CB -0.321 32.188 32.500 0.016 0.000 0.714 15 K HN 0.719 nan 8.250 nan 0.000 0.440 16 S N -0.691 114.993 115.700 -0.026 0.000 2.447 16 S HA -0.102 4.348 4.470 -0.032 0.000 0.233 16 S C 1.831 176.386 174.600 -0.074 0.000 1.006 16 S CA 1.562 59.737 58.200 -0.042 0.000 0.957 16 S CB -0.438 62.745 63.200 -0.028 0.000 0.773 16 S HN 0.327 nan 8.310 nan 0.000 0.507 17 T N 2.004 116.513 114.554 -0.075 0.000 2.809 17 T HA -0.017 4.313 4.350 -0.032 0.000 0.260 17 T C 1.978 176.573 174.700 -0.174 0.000 1.039 17 T CA 1.722 63.755 62.100 -0.111 0.000 1.141 17 T CB -0.849 67.973 68.868 -0.077 0.000 0.869 17 T HN 0.515 nan 8.240 nan 0.000 0.437 18 T N 1.967 116.450 114.554 -0.118 0.000 2.788 18 T HA -0.111 4.220 4.350 -0.032 0.000 0.268 18 T C 2.242 176.816 174.700 -0.211 0.000 1.044 18 T CA 1.595 63.616 62.100 -0.132 0.000 1.139 18 T CB -0.608 68.256 68.868 -0.007 0.000 0.867 18 T HN 0.403 nan 8.240 nan 0.000 0.454 19 T N 2.209 116.659 114.554 -0.172 0.000 2.674 19 T HA -0.132 4.199 4.350 -0.032 0.000 0.265 19 T C 2.132 176.662 174.700 -0.284 0.000 1.039 19 T CA 1.234 63.198 62.100 -0.227 0.000 1.150 19 T CB -0.345 68.441 68.868 -0.137 0.000 0.864 19 T HN 0.463 nan 8.240 nan 0.000 0.427 20 Q N 0.589 120.258 119.800 -0.219 0.000 2.170 20 Q HA -0.047 4.274 4.340 -0.032 0.000 0.203 20 Q C 2.383 178.229 176.000 -0.256 0.000 0.976 20 Q CA 0.835 56.519 55.803 -0.198 0.000 0.858 20 Q CB -0.111 28.546 28.738 -0.136 0.000 0.907 20 Q HN 0.433 nan 8.270 nan 0.000 0.433 21 N N 0.503 118.963 118.700 -0.400 0.000 2.216 21 N HA -0.116 4.605 4.740 -0.032 0.000 0.183 21 N C 1.823 177.063 175.510 -0.451 0.000 1.017 21 N CA 0.737 53.426 53.050 -0.601 0.000 0.861 21 N CB 0.022 37.681 38.487 -1.380 0.000 0.986 21 N HN 0.196 nan 8.380 nan 0.000 0.428 22 L N 0.898 121.882 121.223 -0.398 0.000 2.056 22 L HA -0.016 4.305 4.340 -0.032 0.000 0.207 22 L C 1.954 178.620 176.870 -0.339 0.000 1.078 22 L CA 1.381 56.031 54.840 -0.316 0.000 0.749 22 L CB -0.681 41.151 42.059 -0.379 0.000 0.901 22 L HN -0.169 nan 8.230 nan 0.000 0.433 23 V N 0.442 120.133 119.914 -0.372 0.000 2.515 23 V HA -0.183 3.918 4.120 -0.032 0.000 0.250 23 V C 2.864 178.879 176.094 -0.132 0.000 1.058 23 V CA 1.436 63.555 62.300 -0.301 0.000 1.064 23 V CB -1.187 30.476 31.823 -0.267 0.000 0.675 23 V HN 0.635 nan 8.190 nan 0.000 0.461 24 A N 0.002 122.784 122.820 -0.063 0.000 1.930 24 A HA -0.038 4.263 4.320 -0.032 0.000 0.217 24 A C 2.412 180.062 177.584 0.110 0.000 1.175 24 A CA 1.795 53.911 52.037 0.132 0.000 0.627 24 A CB -0.649 18.478 19.000 0.212 0.000 0.815 24 A HN 0.536 nan 8.150 nan 0.000 0.443 25 A N -0.687 122.140 122.820 0.012 0.000 1.933 25 A HA 0.013 4.314 4.320 -0.032 0.000 0.218 25 A C 2.025 179.593 177.584 -0.027 0.000 1.175 25 A CA 1.614 53.659 52.037 0.014 0.000 0.628 25 A CB -0.489 18.506 19.000 -0.008 0.000 0.814 25 A HN 0.389 nan 8.150 nan 0.000 0.444 26 L N -0.329 120.841 121.223 -0.087 0.000 1.994 26 L HA -0.107 4.214 4.340 -0.032 0.000 0.208 26 L C 2.954 179.801 176.870 -0.038 0.000 1.071 26 L CA 2.038 56.822 54.840 -0.093 0.000 0.745 26 L CB -1.213 40.739 42.059 -0.178 0.000 0.892 26 L HN 0.396 nan 8.230 nan 0.000 0.431 27 A N -1.275 121.509 122.820 -0.060 0.000 1.972 27 A HA -0.248 4.053 4.320 -0.032 0.000 0.219 27 A C 2.321 179.833 177.584 -0.120 0.000 1.169 27 A CA 1.705 53.678 52.037 -0.106 0.000 0.635 27 A CB -0.568 18.305 19.000 -0.212 0.000 0.810 27 A HN 0.542 nan 8.150 nan 0.000 0.446 28 E N -0.837 119.326 120.200 -0.061 0.000 2.106 28 E HA -0.160 4.171 4.350 -0.032 0.000 0.192 28 E C 1.885 178.485 176.600 0.001 0.000 0.984 28 E CA 1.077 57.475 56.400 -0.003 0.000 0.806 28 E CB -0.170 29.594 29.700 0.106 0.000 0.750 28 E HN 0.637 nan 8.360 nan 0.000 0.458 29 M N -0.925 118.676 119.600 0.003 0.000 2.632 29 M HA -0.030 4.431 4.480 -0.032 0.000 0.256 29 M C 1.022 177.332 176.300 0.018 0.000 1.080 29 M CA 1.386 56.694 55.300 0.013 0.000 1.084 29 M CB 0.348 32.955 32.600 0.013 0.000 1.439 29 M HN 0.378 nan 8.290 nan 0.000 0.509 30 G N -0.096 108.706 108.800 0.004 0.000 2.201 30 G HA2 -0.162 3.778 3.960 -0.032 0.000 0.212 30 G HA3 -0.162 3.778 3.960 -0.032 0.000 0.212 30 G C -0.258 174.660 174.900 0.030 0.000 0.994 30 G CA -0.361 44.744 45.100 0.009 0.000 0.644 30 G HN 0.298 nan 8.290 nan 0.000 0.508 31 K N 0.745 121.181 120.400 0.060 0.000 2.185 31 K HA 0.521 4.822 4.320 -0.032 0.000 0.271 31 K C 0.148 176.802 176.600 0.090 0.000 1.013 31 K CA -0.271 56.092 56.287 0.127 0.000 0.943 31 K CB 1.011 33.672 32.500 0.269 0.000 0.998 31 K HN 0.257 nan 8.250 nan 0.000 0.468 32 K N 1.352 121.815 120.400 0.104 0.000 2.268 32 K HA 0.316 4.616 4.320 -0.032 0.000 0.276 32 K C -0.538 176.132 176.600 0.117 0.000 1.080 32 K CA -0.378 55.946 56.287 0.061 0.000 0.910 32 K CB 0.987 33.501 32.500 0.022 0.000 1.163 32 K HN 0.164 nan 8.250 nan 0.000 0.465 33 V N 3.482 123.458 119.914 0.104 0.000 2.815 33 V HA 0.508 4.609 4.120 -0.032 0.000 0.314 33 V C -0.513 175.624 176.094 0.072 0.000 1.064 33 V CA -1.042 61.352 62.300 0.157 0.000 0.952 33 V CB 1.908 33.850 31.823 0.198 0.000 1.020 33 V HN 0.763 nan 8.190 nan 0.000 0.439 34 M N 4.100 123.742 119.600 0.070 0.000 2.326 34 M HA 0.656 5.117 4.480 -0.032 0.000 0.306 34 M C -1.840 174.468 176.300 0.013 0.000 1.054 34 M CA -0.384 54.910 55.300 -0.010 0.000 0.922 34 M CB 1.652 34.190 32.600 -0.103 0.000 1.632 34 M HN 0.573 nan 8.290 nan 0.000 0.436 35 I N 4.685 125.253 120.570 -0.003 0.000 2.377 35 I HA 0.441 4.592 4.170 -0.032 0.000 0.293 35 I C -0.976 175.120 176.117 -0.035 0.000 0.987 35 I CA -0.917 60.389 61.300 0.011 0.000 1.185 35 I CB 2.038 40.044 38.000 0.010 0.000 1.341 35 I HN 0.411 nan 8.210 nan 0.000 0.455 36 V N 5.670 125.555 119.914 -0.048 0.000 2.325 36 V HA 0.389 4.490 4.120 -0.032 0.000 0.280 36 V C 0.632 176.781 176.094 0.093 0.000 1.016 36 V CA -0.635 61.671 62.300 0.009 0.000 0.818 36 V CB 1.168 32.995 31.823 0.007 0.000 1.019 36 V HN 0.895 nan 8.190 nan 0.000 0.434 37 G N 2.313 111.152 108.800 0.065 0.000 2.442 37 G HA2 0.317 4.257 3.960 -0.032 0.000 0.249 37 G HA3 0.317 4.257 3.960 -0.032 0.000 0.249 37 G C 0.471 175.421 174.900 0.083 0.000 1.263 37 G CA -0.085 45.054 45.100 0.065 0.000 0.846 37 G HN 0.813 nan 8.290 nan 0.000 0.555 38 C N 1.300 120.648 119.300 0.080 0.000 3.525 38 C HA 0.218 4.659 4.460 -0.032 0.000 0.289 38 C C 0.422 175.459 174.990 0.079 0.000 1.496 38 C CA -0.838 58.222 59.018 0.070 0.000 1.804 38 C CB -0.662 27.119 27.740 0.068 0.000 2.708 38 C HN 0.744 nan 8.230 nan 0.000 0.642 39 D N 1.861 122.307 120.400 0.077 0.000 2.312 39 D HA 0.183 4.803 4.640 -0.032 0.000 0.252 39 D C -1.489 174.858 176.300 0.079 0.000 1.150 39 D CA -1.695 52.365 54.000 0.100 0.000 0.870 39 D CB 1.613 42.450 40.800 0.062 0.000 1.153 39 D HN 0.004 nan 8.370 nan 0.000 0.457 40 P HA -0.191 nan 4.420 nan 0.000 0.216 40 P C 1.163 178.487 177.300 0.040 0.000 1.154 40 P CA 1.502 64.637 63.100 0.059 0.000 0.865 40 P CB 0.196 31.945 31.700 0.082 0.000 0.789 41 K N -0.371 120.056 120.400 0.044 0.000 2.211 41 K HA -0.061 4.240 4.320 -0.032 0.000 0.204 41 K C 0.295 176.906 176.600 0.017 0.000 1.047 41 K CA 0.965 57.268 56.287 0.027 0.000 0.935 41 K CB -0.494 32.022 32.500 0.026 0.000 0.728 41 K HN 0.035 nan 8.250 nan 0.000 0.452 42 A N 2.402 125.234 122.820 0.020 0.000 2.301 42 A HA -0.113 4.187 4.320 -0.032 0.000 0.283 42 A C -0.156 177.431 177.584 0.005 0.000 1.419 42 A CA 1.013 53.057 52.037 0.011 0.000 0.730 42 A CB -1.775 17.227 19.000 0.004 0.000 1.161 42 A HN 0.724 nan 8.150 nan 0.000 0.356 43 D N -0.436 119.967 120.400 0.005 0.000 2.760 43 D HA 0.247 4.867 4.640 -0.032 0.000 0.314 43 D C 0.466 176.761 176.300 -0.009 0.000 1.464 43 D CA 0.489 54.487 54.000 -0.004 0.000 0.797 43 D CB -0.344 40.453 40.800 -0.005 0.000 1.149 43 D HN 0.266 nan 8.370 nan 0.000 0.455 44 S N -0.449 115.248 115.700 -0.005 0.000 2.535 44 S HA 0.013 4.464 4.470 -0.032 0.000 0.214 44 S C 1.645 176.233 174.600 -0.020 0.000 0.980 44 S CA 0.816 59.009 58.200 -0.011 0.000 0.907 44 S CB 0.517 63.720 63.200 0.005 0.000 0.790 44 S HN 0.588 nan 8.310 nan 0.000 0.510 45 T N -1.099 113.445 114.554 -0.017 0.000 2.986 45 T HA 0.245 4.576 4.350 -0.032 0.000 0.264 45 T C 1.363 176.052 174.700 -0.018 0.000 0.964 45 T CA -0.388 61.700 62.100 -0.021 0.000 0.895 45 T CB -0.025 68.832 68.868 -0.018 0.000 1.163 45 T HN 0.084 nan 8.240 nan 0.000 0.517 46 R N 1.131 121.623 120.500 -0.013 0.000 2.139 46 R HA 0.085 4.406 4.340 -0.032 0.000 0.243 46 R C 1.992 178.303 176.300 0.018 0.000 1.145 46 R CA 1.607 57.707 56.100 -0.001 0.000 0.976 46 R CB -0.741 29.557 30.300 -0.002 0.000 0.866 46 R HN 0.403 nan 8.270 nan 0.000 0.449 47 L N -0.014 121.211 121.223 0.004 0.000 2.313 47 L HA -0.058 4.263 4.340 -0.032 0.000 0.214 47 L C 1.985 178.885 176.870 0.050 0.000 1.119 47 L CA 0.391 55.246 54.840 0.025 0.000 0.809 47 L CB -0.239 41.800 42.059 -0.032 0.000 0.933 47 L HN 0.152 nan 8.230 nan 0.000 0.449 48 I N -0.065 120.506 120.570 0.002 0.000 2.480 48 I HA -0.126 4.024 4.170 -0.032 0.000 0.251 48 I C 2.094 178.137 176.117 -0.124 0.000 1.124 48 I CA 1.427 62.721 61.300 -0.010 0.000 1.444 48 I CB -0.312 37.682 38.000 -0.010 0.000 1.098 48 I HN 0.259 nan 8.210 nan 0.000 0.428 49 L N -0.308 120.850 121.223 -0.109 0.000 2.607 49 L HA 0.089 4.410 4.340 -0.032 0.000 0.228 49 L C 0.153 176.937 176.870 -0.143 0.000 1.123 49 L CA 0.025 54.767 54.840 -0.163 0.000 0.890 49 L CB -0.297 41.722 42.059 -0.067 0.000 1.103 49 L HN 0.271 nan 8.230 nan 0.000 0.468 50 H N -0.260 118.806 119.070 -0.005 0.000 2.713 50 H HA -0.139 4.397 4.556 -0.035 0.000 0.311 50 H C 0.564 175.884 175.328 -0.012 0.000 1.175 50 H CA 0.529 56.569 56.048 -0.013 0.000 1.143 50 H CB -2.096 27.663 29.762 -0.005 0.000 1.434 50 H HN 0.483 nan 8.280 nan 0.000 0.418 51 S N -1.713 114.033 115.700 0.076 0.000 2.664 51 S HA 0.575 5.026 4.470 -0.032 0.000 0.304 51 S C 1.367 175.980 174.600 0.021 0.000 1.099 51 S CA -0.805 57.418 58.200 0.038 0.000 1.003 51 S CB 3.136 66.344 63.200 0.013 0.000 1.092 51 S HN 0.217 nan 8.310 nan 0.000 0.525 52 K N 0.877 121.285 120.400 0.013 0.000 1.963 52 K HA 0.211 4.511 4.320 -0.032 0.000 0.216 52 K C 0.543 177.143 176.600 0.000 0.000 1.045 52 K CA 1.421 57.711 56.287 0.004 0.000 0.954 52 K CB -0.300 32.201 32.500 0.002 0.000 0.732 52 K HN 0.835 nan 8.250 nan 0.000 0.442 53 A N 1.073 123.892 122.820 -0.002 0.000 2.465 53 A HA 0.191 4.492 4.320 -0.032 0.000 0.292 53 A C -1.430 176.150 177.584 -0.007 0.000 1.041 53 A CA -0.666 51.368 52.037 -0.005 0.000 0.718 53 A CB 1.353 20.350 19.000 -0.005 0.000 1.266 53 A HN 0.249 nan 8.150 nan 0.000 0.403 54 Q N 2.067 121.861 119.800 -0.009 0.000 2.314 54 Q HA 0.168 4.489 4.340 -0.032 0.000 0.258 54 Q C -0.427 175.562 176.000 -0.018 0.000 0.954 54 Q CA -0.516 55.279 55.803 -0.014 0.000 0.890 54 Q CB 0.502 29.230 28.738 -0.015 0.000 1.210 54 Q HN 0.737 nan 8.270 nan 0.000 0.410 55 N N 2.717 121.403 118.700 -0.023 0.000 2.497 55 N HA 0.042 4.763 4.740 -0.032 0.000 0.268 55 N C -0.466 175.020 175.510 -0.039 0.000 1.171 55 N CA 0.224 53.256 53.050 -0.030 0.000 0.948 55 N CB 1.015 39.483 38.487 -0.033 0.000 1.069 55 N HN 0.628 nan 8.380 nan 0.000 0.460 56 T N -1.259 113.271 114.554 -0.040 0.000 2.909 56 T HA 0.360 4.690 4.350 -0.032 0.000 0.289 56 T C 1.879 176.532 174.700 -0.077 0.000 1.005 56 T CA -0.778 61.294 62.100 -0.047 0.000 1.084 56 T CB 0.655 69.504 68.868 -0.032 0.000 0.975 56 T HN 0.358 nan 8.240 nan 0.000 0.509 57 I N 0.982 121.492 120.570 -0.100 0.000 2.248 57 I HA -0.203 3.948 4.170 -0.032 0.000 0.248 57 I C 2.564 178.607 176.117 -0.122 0.000 1.107 57 I CA 1.487 62.690 61.300 -0.162 0.000 1.373 57 I CB -0.407 37.480 38.000 -0.189 0.000 1.055 57 I HN 0.646 nan 8.210 nan 0.000 0.418 58 M N 0.635 120.188 119.600 -0.078 0.000 2.086 58 M HA -0.208 4.253 4.480 -0.032 0.000 0.261 58 M C 2.107 178.375 176.300 -0.052 0.000 1.067 58 M CA 1.912 57.176 55.300 -0.058 0.000 1.116 58 M CB -0.288 32.287 32.600 -0.042 0.000 1.348 58 M HN 0.084 nan 8.290 nan 0.000 0.407 59 E N -0.705 119.466 120.200 -0.048 0.000 2.058 59 E HA -0.261 4.070 4.350 -0.032 0.000 0.194 59 E C 1.938 178.510 176.600 -0.046 0.000 0.997 59 E CA 1.920 58.296 56.400 -0.039 0.000 0.801 59 E CB -0.266 29.413 29.700 -0.034 0.000 0.746 59 E HN 0.513 nan 8.360 nan 0.000 0.450 60 M N 0.383 119.945 119.600 -0.064 0.000 2.086 60 M HA -0.139 4.322 4.480 -0.032 0.000 0.261 60 M C 2.461 178.720 176.300 -0.068 0.000 1.067 60 M CA 1.556 56.814 55.300 -0.071 0.000 1.116 60 M CB -0.233 32.308 32.600 -0.100 0.000 1.348 60 M HN 0.119 nan 8.290 nan 0.000 0.407 61 A N 0.322 123.093 122.820 -0.082 0.000 1.986 61 A HA -0.129 4.172 4.320 -0.032 0.000 0.220 61 A C 2.283 179.843 177.584 -0.040 0.000 1.171 61 A CA 2.010 54.008 52.037 -0.066 0.000 0.640 61 A CB -1.014 17.945 19.000 -0.067 0.000 0.811 61 A HN 0.538 nan 8.150 nan 0.000 0.451 62 A N -1.125 121.673 122.820 -0.037 0.000 2.167 62 A HA 0.055 4.356 4.320 -0.032 0.000 0.214 62 A C 1.800 179.371 177.584 -0.021 0.000 1.151 62 A CA 1.212 53.234 52.037 -0.025 0.000 0.735 62 A CB -0.201 18.786 19.000 -0.023 0.000 0.802 62 A HN 0.663 nan 8.150 nan 0.000 0.467 63 E N -0.098 120.087 120.200 -0.026 0.000 2.034 63 E HA 0.200 4.530 4.350 -0.032 0.000 0.192 63 E C 1.208 177.798 176.600 -0.016 0.000 0.963 63 E CA 0.482 56.870 56.400 -0.020 0.000 0.831 63 E CB -0.080 29.607 29.700 -0.023 0.000 0.801 63 E HN 0.393 nan 8.360 nan 0.000 0.463 64 A N 1.053 123.862 122.820 -0.018 0.000 3.051 64 A HA 0.361 4.662 4.320 -0.032 0.000 0.257 64 A C 1.141 178.721 177.584 -0.008 0.000 1.785 64 A CA 0.738 52.769 52.037 -0.010 0.000 1.420 64 A CB -1.428 17.567 19.000 -0.008 0.000 1.063 64 A HN 0.490 nan 8.150 nan 0.000 0.630 65 G N 0.655 109.450 108.800 -0.008 0.000 4.728 65 G HA2 -0.379 3.562 3.960 -0.032 0.000 0.233 65 G HA3 -0.379 3.562 3.960 -0.032 0.000 0.233 65 G C 0.839 175.735 174.900 -0.006 0.000 1.486 65 G CA 1.764 46.861 45.100 -0.005 0.000 1.349 65 G HN 2.027 nan 8.290 nan 0.000 0.779 66 T N -3.594 110.958 114.554 -0.004 0.000 2.778 66 T HA 0.615 4.946 4.350 -0.032 0.000 0.293 66 T C 1.128 175.826 174.700 -0.004 0.000 1.144 66 T CA 0.766 62.865 62.100 -0.002 0.000 1.010 66 T CB 1.471 70.344 68.868 0.008 0.000 1.325 66 T HN 1.640 nan 8.240 nan 0.000 0.515 67 V N -0.809 119.106 119.914 0.001 0.000 3.541 67 V HA 0.129 4.229 4.120 -0.032 0.000 0.272 67 V C 1.478 177.622 176.094 0.085 0.000 1.215 67 V CA 0.801 63.102 62.300 0.002 0.000 1.176 67 V CB -1.290 30.534 31.823 0.001 0.000 0.854 67 V HN 0.727 nan 8.190 nan 0.000 0.496 68 E N 0.546 120.790 120.200 0.074 0.000 2.122 68 E HA -0.060 4.271 4.350 -0.032 0.000 0.190 68 E C 1.719 178.376 176.600 0.096 0.000 0.977 68 E CA 1.227 57.683 56.400 0.094 0.000 0.820 68 E CB -0.391 29.343 29.700 0.057 0.000 0.770 68 E HN 0.629 nan 8.360 nan 0.000 0.462 69 D N 0.893 121.330 120.400 0.061 0.000 2.183 69 D HA -0.021 4.600 4.640 -0.032 0.000 0.203 69 D C 0.754 177.094 176.300 0.067 0.000 0.969 69 D CA 0.174 54.205 54.000 0.052 0.000 0.842 69 D CB 0.071 40.886 40.800 0.025 0.000 0.957 69 D HN 0.137 nan 8.370 nan 0.000 0.484 70 L N 2.258 123.511 121.223 0.050 0.000 2.653 70 L HA -0.094 4.227 4.340 -0.032 0.000 0.288 70 L C 0.947 177.914 176.870 0.162 0.000 1.243 70 L CA 0.667 55.515 54.840 0.013 0.000 0.906 70 L CB 0.116 42.048 42.059 -0.212 0.000 1.154 70 L HN -0.067 nan 8.230 nan 0.000 0.498 71 E N 2.537 122.804 120.200 0.111 0.000 2.277 71 E HA 0.083 4.413 4.350 -0.032 0.000 0.274 71 E C 0.595 177.345 176.600 0.251 0.000 1.022 71 E CA -0.652 55.848 56.400 0.166 0.000 0.853 71 E CB 2.154 31.902 29.700 0.080 0.000 1.086 71 E HN 0.444 nan 8.360 nan 0.000 0.397 72 L N 2.631 124.033 121.223 0.298 0.000 2.109 72 L HA -0.146 4.175 4.340 -0.032 0.000 0.207 72 L C 1.968 178.926 176.870 0.146 0.000 1.086 72 L CA 1.791 56.817 54.840 0.311 0.000 0.760 72 L CB -0.272 41.873 42.059 0.143 0.000 0.910 72 L HN 0.574 nan 8.230 nan 0.000 0.437 73 E N -2.055 118.196 120.200 0.084 0.000 2.478 73 E HA -0.147 4.183 4.350 -0.032 0.000 0.198 73 E C 0.664 177.280 176.600 0.028 0.000 1.046 73 E CA 0.938 57.363 56.400 0.041 0.000 0.870 73 E CB -0.206 29.509 29.700 0.026 0.000 0.818 73 E HN 0.470 nan 8.360 nan 0.000 0.527 74 D N 0.366 120.786 120.400 0.032 0.000 2.366 74 D HA 0.025 4.645 4.640 -0.032 0.000 0.205 74 D C 1.726 178.013 176.300 -0.022 0.000 1.022 74 D CA 0.241 54.242 54.000 0.001 0.000 0.868 74 D CB 0.683 41.479 40.800 -0.007 0.000 0.953 74 D HN 0.101 nan 8.370 nan 0.000 0.514 75 V N 0.386 120.293 119.914 -0.012 0.000 2.672 75 V HA 0.163 4.263 4.120 -0.032 0.000 0.242 75 V C 0.912 177.003 176.094 -0.006 0.000 1.059 75 V CA 0.190 62.460 62.300 -0.050 0.000 1.081 75 V CB 0.633 32.380 31.823 -0.125 0.000 0.752 75 V HN 0.087 nan 8.190 nan 0.000 0.472 76 L N 2.425 123.667 121.223 0.031 0.000 2.280 76 L HA 0.474 4.794 4.340 -0.032 0.000 0.287 76 L C -0.711 176.158 176.870 -0.003 0.000 1.023 76 L CA -0.403 54.445 54.840 0.014 0.000 0.819 76 L CB 0.624 42.697 42.059 0.023 0.000 1.212 76 L HN 0.075 nan 8.230 nan 0.000 0.420 77 K N 4.409 124.799 120.400 -0.016 0.000 2.203 77 K HA 0.760 5.061 4.320 -0.032 0.000 0.251 77 K C -0.803 175.778 176.600 -0.031 0.000 0.944 77 K CA -0.592 55.682 56.287 -0.022 0.000 0.829 77 K CB 2.088 34.574 32.500 -0.024 0.000 1.125 77 K HN 0.565 nan 8.250 nan 0.000 0.430 78 A N 0.848 123.647 122.820 -0.035 0.000 2.337 78 A HA 0.855 5.156 4.320 -0.032 0.000 0.331 78 A C 0.172 177.723 177.584 -0.054 0.000 1.137 78 A CA -0.015 51.996 52.037 -0.043 0.000 0.807 78 A CB 1.505 20.480 19.000 -0.041 0.000 1.250 78 A HN 0.738 nan 8.150 nan 0.000 0.468 79 G N -0.873 107.890 108.800 -0.062 0.000 3.310 79 G HA2 0.434 4.375 3.960 -0.032 0.000 0.174 79 G HA3 0.434 4.375 3.960 -0.032 0.000 0.174 79 G C -0.447 174.426 174.900 -0.046 0.000 1.097 79 G CA -0.374 44.678 45.100 -0.079 0.000 0.795 79 G HN 0.891 nan 8.290 nan 0.000 0.670 80 Y N 1.331 121.546 120.300 -0.142 0.000 2.788 80 Y HA 0.259 4.782 4.550 -0.046 0.000 0.341 80 Y C 1.579 177.451 175.900 -0.047 0.000 1.258 80 Y CA 1.438 59.492 58.100 -0.078 0.000 1.503 80 Y CB 0.602 39.031 38.460 -0.051 0.000 1.325 80 Y HN 1.297 nan 8.280 nan 0.000 0.614 81 G N 2.836 111.081 108.800 -0.926 0.000 2.225 81 G HA2 -0.224 3.717 3.960 -0.032 0.000 0.272 81 G HA3 -0.224 3.717 3.960 -0.032 0.000 0.272 81 G C 1.054 175.766 174.900 -0.312 0.000 0.996 81 G CA 1.014 45.682 45.100 -0.721 0.000 0.710 81 G HN 2.223 nan 8.290 nan 0.000 0.522 82 G N -2.696 105.982 108.800 -0.204 0.000 2.179 82 G HA2 -0.087 3.853 3.960 -0.032 0.000 0.260 82 G HA3 -0.087 3.853 3.960 -0.032 0.000 0.260 82 G C 0.559 175.404 174.900 -0.090 0.000 0.977 82 G CA 0.517 45.547 45.100 -0.116 0.000 0.641 82 G HN 1.651 nan 8.290 nan 0.000 0.533 83 V N 1.958 121.811 119.914 -0.102 0.000 2.509 83 V HA 0.131 4.232 4.120 -0.032 0.000 0.297 83 V C 1.144 177.211 176.094 -0.045 0.000 1.014 83 V CA 0.639 62.905 62.300 -0.058 0.000 1.127 83 V CB 0.651 32.445 31.823 -0.047 0.000 0.925 83 V HN 0.369 nan 8.190 nan 0.000 0.480 84 K N 3.819 124.196 120.400 -0.038 0.000 2.185 84 K HA 0.579 4.880 4.320 -0.032 0.000 0.271 84 K C -0.745 175.831 176.600 -0.039 0.000 1.013 84 K CA -0.433 55.829 56.287 -0.043 0.000 0.943 84 K CB 1.146 33.613 32.500 -0.055 0.000 0.998 84 K HN 0.684 nan 8.250 nan 0.000 0.468 85 C N 1.642 120.920 119.300 -0.037 0.000 2.686 85 C HA 0.589 5.029 4.460 -0.032 0.000 0.318 85 C C -0.564 174.411 174.990 -0.024 0.000 1.160 85 C CA -0.954 58.046 59.018 -0.030 0.000 1.396 85 C CB 1.103 28.827 27.740 -0.027 0.000 1.924 85 C HN 0.691 nan 8.230 nan 0.000 0.471 86 V N -0.232 119.672 119.914 -0.018 0.000 2.971 86 V HA 0.774 4.874 4.120 -0.032 0.000 0.309 86 V C -1.246 174.850 176.094 0.004 0.000 1.130 86 V CA -0.402 61.894 62.300 -0.007 0.000 0.964 86 V CB 2.192 34.019 31.823 0.006 0.000 1.029 86 V HN 0.767 nan 8.190 nan 0.000 0.427 87 E N 1.834 122.033 120.200 -0.002 0.000 2.191 87 E HA 0.490 4.821 4.350 -0.032 0.000 0.263 87 E C 0.437 177.037 176.600 0.001 0.000 0.881 87 E CA -0.387 56.015 56.400 0.005 0.000 0.757 87 E CB 2.228 31.924 29.700 -0.006 0.000 1.147 87 E HN 0.814 nan 8.360 nan 0.000 0.414 88 S N 1.637 117.349 115.700 0.020 0.000 2.355 88 S HA 0.029 4.480 4.470 -0.032 0.000 0.222 88 S C 1.089 175.680 174.600 -0.015 0.000 1.031 88 S CA 0.857 59.063 58.200 0.010 0.000 0.993 88 S CB -0.206 63.010 63.200 0.026 0.000 0.859 88 S HN 0.872 nan 8.310 nan 0.000 0.453 89 G N 0.023 108.818 108.800 -0.007 0.000 2.681 89 G HA2 0.286 4.226 3.960 -0.032 0.000 0.220 89 G HA3 0.286 4.226 3.960 -0.032 0.000 0.220 89 G C -0.204 174.685 174.900 -0.018 0.000 1.353 89 G CA -0.530 44.563 45.100 -0.012 0.000 0.872 89 G HN 1.159 nan 8.290 nan 0.000 0.557 90 G N -0.991 107.798 108.800 -0.019 0.000 2.623 90 G HA2 0.891 4.831 3.960 -0.032 0.000 0.290 90 G HA3 0.891 4.831 3.960 -0.032 0.000 0.290 90 G C -2.850 172.038 174.900 -0.021 0.000 1.437 90 G CA 0.304 45.387 45.100 -0.027 0.000 0.798 90 G HN 0.896 nan 8.290 nan 0.000 0.488 91 P HA 0.258 nan 4.420 nan 0.000 0.275 91 P C -0.620 176.678 177.300 -0.003 0.000 1.270 91 P CA -0.220 62.870 63.100 -0.016 0.000 0.791 91 P CB 0.882 32.570 31.700 -0.019 0.000 1.089 92 E N 0.355 120.554 120.200 -0.001 0.000 2.354 92 E HA 0.216 4.547 4.350 -0.032 0.000 0.269 92 E C -1.984 174.623 176.600 0.011 0.000 1.036 92 E CA -1.818 54.585 56.400 0.005 0.000 0.876 92 E CB -0.768 28.933 29.700 0.003 0.000 1.009 92 E HN 0.272 nan 8.360 nan 0.000 0.416 93 P HA -0.064 nan 4.420 nan 0.000 0.257 93 P C 0.633 177.946 177.300 0.022 0.000 1.162 93 P CA 1.397 64.511 63.100 0.024 0.000 0.762 93 P CB 0.278 31.992 31.700 0.023 0.000 0.753 94 G N 1.732 110.549 108.800 0.028 0.000 2.199 94 G HA2 -0.223 3.718 3.960 -0.032 0.000 0.254 94 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.254 94 G C 0.062 174.973 174.900 0.020 0.000 0.982 94 G CA -0.088 45.027 45.100 0.025 0.000 0.632 94 G HN 0.523 nan 8.290 nan 0.000 0.529 95 V N 1.655 121.579 119.914 0.015 0.000 2.304 95 V HA 0.673 4.774 4.120 -0.032 0.000 0.269 95 V C 1.280 177.377 176.094 0.006 0.000 1.036 95 V CA 0.446 62.752 62.300 0.009 0.000 0.840 95 V CB 0.084 31.910 31.823 0.005 0.000 1.036 95 V HN 1.985 nan 8.190 nan 0.000 0.466 96 G N 3.527 112.332 108.800 0.008 0.000 2.645 96 G HA2 -0.268 3.672 3.960 -0.032 0.000 0.246 96 G HA3 -0.268 3.672 3.960 -0.032 0.000 0.246 96 G C 0.237 175.140 174.900 0.004 0.000 1.322 96 G CA -0.208 44.894 45.100 0.003 0.000 0.898 96 G HN 1.012 nan 8.290 nan 0.000 0.573 97 C N 1.523 120.815 119.300 -0.013 0.000 2.624 97 C HA 0.569 5.010 4.460 -0.032 0.000 0.397 97 C C 2.247 177.196 174.990 -0.068 0.000 1.331 97 C CA 0.752 59.752 59.018 -0.030 0.000 1.716 97 C CB -0.566 27.137 27.740 -0.062 0.000 2.452 97 C HN 1.827 nan 8.230 nan 0.000 0.586 98 A N 4.351 127.157 122.820 -0.023 0.000 2.019 98 A HA 0.072 4.373 4.320 -0.032 0.000 0.219 98 A C 1.907 179.358 177.584 -0.221 0.000 1.164 98 A CA 1.751 53.779 52.037 -0.015 0.000 0.644 98 A CB -0.465 18.637 19.000 0.170 0.000 0.805 98 A HN 1.232 nan 8.150 nan 0.000 0.449 99 G N -0.533 107.880 108.800 -0.644 0.000 3.523 99 G HA2 0.240 4.181 3.960 -0.032 0.000 0.270 99 G HA3 0.240 4.181 3.960 -0.032 0.000 0.270 99 G C 1.107 175.699 174.900 -0.514 0.000 1.134 99 G CA 0.321 44.807 45.100 -1.025 0.000 0.825 99 G HN 0.709 nan 8.290 nan 0.000 0.534 100 R N -0.673 119.653 120.500 -0.289 0.000 2.236 100 R HA 0.122 4.443 4.340 -0.032 0.000 0.208 100 R C 2.248 178.476 176.300 -0.119 0.000 1.036 100 R CA 0.913 56.910 56.100 -0.172 0.000 1.001 100 R CB -0.436 29.798 30.300 -0.110 0.000 0.896 100 R HN 0.066 nan 8.270 nan 0.000 0.464 101 G N 1.475 110.208 108.800 -0.112 0.000 2.485 101 G HA2 -0.238 3.703 3.960 -0.032 0.000 0.221 101 G HA3 -0.238 3.703 3.960 -0.032 0.000 0.221 101 G C 1.423 176.297 174.900 -0.042 0.000 1.115 101 G CA 1.106 46.167 45.100 -0.065 0.000 0.751 101 G HN 0.227 nan 8.290 nan 0.000 0.567 102 V N 1.066 120.941 119.914 -0.065 0.000 2.343 102 V HA -0.180 3.921 4.120 -0.032 0.000 0.247 102 V C 2.723 178.811 176.094 -0.011 0.000 1.051 102 V CA 1.554 63.837 62.300 -0.027 0.000 1.036 102 V CB -0.608 31.172 31.823 -0.072 0.000 0.654 102 V HN 0.427 nan 8.190 nan 0.000 0.451 103 I N 0.613 121.159 120.570 -0.040 0.000 2.226 103 I HA -0.225 3.926 4.170 -0.032 0.000 0.245 103 I C 2.634 178.763 176.117 0.019 0.000 1.100 103 I CA 1.943 63.229 61.300 -0.023 0.000 1.374 103 I CB -0.857 37.120 38.000 -0.039 0.000 1.057 103 I HN 0.290 nan 8.210 nan 0.000 0.413 104 T N 0.770 115.334 114.554 0.015 0.000 2.737 104 T HA -0.128 4.202 4.350 -0.032 0.000 0.265 104 T C 2.110 176.865 174.700 0.091 0.000 1.038 104 T CA 1.518 63.641 62.100 0.038 0.000 1.144 104 T CB -0.295 68.574 68.868 0.002 0.000 0.866 104 T HN 0.479 nan 8.240 nan 0.000 0.434 105 A N 1.166 124.037 122.820 0.085 0.000 1.877 105 A HA -0.032 4.269 4.320 -0.032 0.000 0.216 105 A C 2.299 180.035 177.584 0.253 0.000 1.186 105 A CA 1.291 53.417 52.037 0.149 0.000 0.620 105 A CB -0.825 18.251 19.000 0.126 0.000 0.822 105 A HN 0.507 nan 8.150 nan 0.000 0.443 106 I N -0.051 120.652 120.570 0.222 0.000 2.142 106 I HA -0.288 3.862 4.170 -0.032 0.000 0.240 106 I C 2.168 178.423 176.117 0.230 0.000 1.078 106 I CA 1.475 62.938 61.300 0.271 0.000 1.343 106 I CB -0.605 37.480 38.000 0.141 0.000 1.046 106 I HN 0.304 nan 8.210 nan 0.000 0.405 107 N N 0.822 119.612 118.700 0.151 0.000 2.137 107 N HA -0.245 4.476 4.740 -0.032 0.000 0.190 107 N C 1.713 177.323 175.510 0.167 0.000 1.017 107 N CA 1.498 54.621 53.050 0.122 0.000 0.859 107 N CB -0.603 37.933 38.487 0.082 0.000 1.002 107 N HN 0.357 nan 8.380 nan 0.000 0.428 108 F N 1.305 121.297 119.950 0.070 0.000 2.128 108 F HA 0.024 4.531 4.527 -0.033 0.000 0.295 108 F C 1.990 177.839 175.800 0.083 0.000 1.100 108 F CA 0.910 58.945 58.000 0.059 0.000 1.260 108 F CB -0.271 38.753 39.000 0.040 0.000 1.009 108 F HN -0.080 nan 8.300 nan 0.000 0.476 109 L N 0.215 121.590 121.223 0.254 0.000 2.191 109 L HA -0.184 4.136 4.340 -0.032 0.000 0.212 109 L C 2.285 179.245 176.870 0.150 0.000 1.103 109 L CA 1.308 56.214 54.840 0.111 0.000 0.769 109 L CB -0.733 41.414 42.059 0.147 0.000 0.908 109 L HN 0.268 nan 8.230 nan 0.000 0.438 110 E N 0.271 120.608 120.200 0.228 0.000 2.006 110 E HA -0.218 4.112 4.350 -0.032 0.000 0.192 110 E C 2.050 178.655 176.600 0.008 0.000 0.993 110 E CA 1.233 57.726 56.400 0.156 0.000 0.808 110 E CB -0.091 29.648 29.700 0.066 0.000 0.764 110 E HN 0.490 nan 8.360 nan 0.000 0.449 111 E N 0.843 121.003 120.200 -0.067 0.000 2.114 111 E HA -0.204 4.127 4.350 -0.032 0.000 0.199 111 E C 1.674 178.161 176.600 -0.188 0.000 1.008 111 E CA 1.082 57.411 56.400 -0.120 0.000 0.810 111 E CB 0.017 29.635 29.700 -0.136 0.000 0.739 111 E HN 0.166 nan 8.360 nan 0.000 0.456 112 E N -0.477 119.521 120.200 -0.337 0.000 2.512 112 E HA -0.004 4.327 4.350 -0.032 0.000 0.195 112 E C 1.190 177.694 176.600 -0.161 0.000 1.083 112 E CA 0.666 56.871 56.400 -0.325 0.000 0.873 112 E CB 0.238 29.596 29.700 -0.570 0.000 0.897 112 E HN 0.425 nan 8.360 nan 0.000 0.514 113 G N 1.333 110.086 108.800 -0.078 0.000 2.186 113 G HA2 -0.428 3.512 3.960 -0.032 0.000 0.266 113 G HA3 -0.428 3.512 3.960 -0.032 0.000 0.266 113 G C 1.313 176.204 174.900 -0.015 0.000 0.982 113 G CA 0.913 46.003 45.100 -0.016 0.000 0.670 113 G HN 0.488 nan 8.290 nan 0.000 0.533 114 A N -0.417 122.357 122.820 -0.077 0.000 1.927 114 A HA -0.072 4.229 4.320 -0.032 0.000 0.220 114 A C 1.892 179.365 177.584 -0.185 0.000 1.185 114 A CA 2.239 54.172 52.037 -0.174 0.000 0.639 114 A CB -0.574 18.243 19.000 -0.304 0.000 0.820 114 A HN 0.875 nan 8.150 nan 0.000 0.451 115 Y N -0.513 119.770 120.300 -0.028 0.000 2.616 115 Y HA 0.032 4.562 4.550 -0.033 0.000 0.296 115 Y C 1.904 177.784 175.900 -0.033 0.000 1.154 115 Y CA 1.265 59.350 58.100 -0.026 0.000 1.325 115 Y CB -0.050 38.402 38.460 -0.014 0.000 1.007 115 Y HN 0.385 nan 8.280 nan 0.000 0.542 116 E N -0.960 119.290 120.200 0.083 0.000 2.511 116 E HA 0.004 4.335 4.350 -0.032 0.000 0.209 116 E C -0.115 176.487 176.600 0.003 0.000 0.986 116 E CA 0.034 56.456 56.400 0.037 0.000 0.974 116 E CB 0.316 30.032 29.700 0.026 0.000 1.030 116 E HN 0.121 nan 8.360 nan 0.000 0.490 117 D N 1.540 121.933 120.400 -0.013 0.000 2.558 117 D HA 0.048 4.669 4.640 -0.032 0.000 0.221 117 D C -0.956 175.328 176.300 -0.026 0.000 1.143 117 D CA 0.002 53.988 54.000 -0.024 0.000 1.010 117 D CB -0.335 40.443 40.800 -0.037 0.000 1.068 117 D HN -0.146 nan 8.370 nan 0.000 0.511 118 D N 1.817 122.205 120.400 -0.020 0.000 3.437 118 D HA -0.169 4.451 4.640 -0.032 0.000 0.243 118 D C -1.573 174.715 176.300 -0.020 0.000 1.104 118 D CA 0.457 54.445 54.000 -0.020 0.000 1.009 118 D CB -0.620 40.167 40.800 -0.021 0.000 0.937 118 D HN 0.272 nan 8.370 nan 0.000 0.417 119 L N 2.258 123.469 121.223 -0.019 0.000 2.464 119 L HA 0.393 4.714 4.340 -0.032 0.000 0.266 119 L C 0.894 177.738 176.870 -0.043 0.000 0.965 119 L CA -0.417 54.415 54.840 -0.014 0.000 0.833 119 L CB 2.037 44.090 42.059 -0.010 0.000 1.296 119 L HN -0.016 nan 8.230 nan 0.000 0.405 120 D N 1.958 122.335 120.400 -0.037 0.000 2.379 120 D HA 0.185 4.806 4.640 -0.032 0.000 0.218 120 D C -0.368 175.665 176.300 -0.446 0.000 1.006 120 D CA 1.218 55.101 54.000 -0.196 0.000 0.893 120 D CB 0.738 41.486 40.800 -0.086 0.000 1.019 120 D HN 0.193 nan 8.370 nan 0.000 0.503 121 F N 0.068 120.011 119.950 -0.011 0.000 2.591 121 F HA 0.391 4.908 4.527 -0.017 0.000 0.309 121 F C -0.414 175.321 175.800 -0.108 0.000 1.098 121 F CA -0.981 56.970 58.000 -0.081 0.000 0.937 121 F CB 2.314 41.327 39.000 0.023 0.000 1.250 121 F HN -0.447 nan 8.300 nan 0.000 0.447 122 V N 3.048 122.928 119.914 -0.057 0.000 2.588 122 V HA 0.483 4.583 4.120 -0.032 0.000 0.304 122 V C -1.260 174.628 176.094 -0.343 0.000 1.042 122 V CA -0.885 61.337 62.300 -0.131 0.000 0.877 122 V CB 1.959 33.723 31.823 -0.098 0.000 0.996 122 V HN 0.516 nan 8.190 nan 0.000 0.425 123 F N 3.890 123.776 119.950 -0.107 0.000 2.499 123 F HA 0.577 5.086 4.527 -0.030 0.000 0.333 123 F C -0.478 175.247 175.800 -0.125 0.000 1.138 123 F CA -0.653 57.325 58.000 -0.037 0.000 0.945 123 F CB 1.490 40.490 39.000 0.000 0.000 1.181 123 F HN 0.367 nan 8.300 nan 0.000 0.435 124 Y N 1.639 122.079 120.300 0.235 0.000 2.327 124 Y HA 0.264 4.795 4.550 -0.031 0.000 0.336 124 Y C 0.190 176.158 175.900 0.114 0.000 1.035 124 Y CA -0.700 57.486 58.100 0.142 0.000 1.165 124 Y CB 0.754 39.276 38.460 0.103 0.000 1.181 124 Y HN 0.391 nan 8.280 nan 0.000 0.494 125 D N 3.508 124.017 120.400 0.182 0.000 2.443 125 D HA 0.390 5.010 4.640 -0.032 0.000 0.221 125 D C -1.258 175.051 176.300 0.015 0.000 1.097 125 D CA -0.099 53.953 54.000 0.086 0.000 0.865 125 D CB 0.487 41.319 40.800 0.054 0.000 1.034 125 D HN 0.222 nan 8.370 nan 0.000 0.511 126 V N 3.916 123.750 119.914 -0.133 0.000 2.628 126 V HA 0.405 4.506 4.120 -0.032 0.000 0.306 126 V C 0.602 176.542 176.094 -0.256 0.000 1.045 126 V CA -1.025 61.112 62.300 -0.271 0.000 0.905 126 V CB 1.759 33.127 31.823 -0.758 0.000 0.997 126 V HN 0.398 nan 8.190 nan 0.000 0.436 127 L N 2.687 123.872 121.223 -0.063 0.000 2.417 127 L HA 0.581 4.902 4.340 -0.032 0.000 0.268 127 L C 1.111 177.919 176.870 -0.103 0.000 1.158 127 L CA 0.265 55.060 54.840 -0.075 0.000 0.819 127 L CB 1.033 43.039 42.059 -0.089 0.000 1.112 127 L HN 0.910 nan 8.230 nan 0.000 0.458 128 G N 0.250 109.020 108.800 -0.051 0.000 4.543 128 G HA2 0.074 4.015 3.960 -0.032 0.000 0.286 128 G HA3 0.074 4.015 3.960 -0.032 0.000 0.286 128 G C 0.344 175.214 174.900 -0.050 0.000 1.112 128 G CA -0.271 44.853 45.100 0.040 0.000 0.870 128 G HN 0.643 nan 8.290 nan 0.000 0.540 129 D N 0.244 120.544 120.400 -0.168 0.000 2.183 129 D HA -0.026 4.595 4.640 -0.032 0.000 0.203 129 D C 1.266 177.509 176.300 -0.094 0.000 0.969 129 D CA 1.314 55.249 54.000 -0.108 0.000 0.842 129 D CB 0.746 41.459 40.800 -0.144 0.000 0.957 129 D HN 0.393 nan 8.370 nan 0.000 0.484 130 V N -2.139 117.651 119.914 -0.206 0.000 2.925 130 V HA 0.537 4.637 4.120 -0.032 0.000 0.311 130 V C -0.442 175.619 176.094 -0.054 0.000 1.104 130 V CA -0.986 61.256 62.300 -0.097 0.000 0.954 130 V CB 2.637 34.422 31.823 -0.064 0.000 1.022 130 V HN -0.264 nan 8.190 nan 0.000 0.427 131 V N 2.905 122.852 119.914 0.055 0.000 2.266 131 V HA 0.624 4.724 4.120 -0.032 0.000 0.266 131 V C 0.010 176.203 176.094 0.165 0.000 1.036 131 V CA 0.106 62.486 62.300 0.134 0.000 0.828 131 V CB 0.002 31.863 31.823 0.064 0.000 1.081 131 V HN 1.343 nan 8.190 nan 0.000 0.449 132 C N 0.372 119.824 119.300 0.252 0.000 3.312 132 C HA 0.951 5.391 4.460 -0.032 0.000 0.332 132 C C 1.085 176.206 174.990 0.219 0.000 1.340 132 C CA -0.282 58.860 59.018 0.206 0.000 1.265 132 C CB 1.065 28.904 27.740 0.165 0.000 1.563 132 C HN 1.385 nan 8.230 nan 0.000 0.471 133 G N 1.283 110.158 108.800 0.125 0.000 2.651 133 G HA2 0.053 3.993 3.960 -0.032 0.000 0.315 133 G HA3 0.053 3.993 3.960 -0.032 0.000 0.315 133 G C 1.155 176.049 174.900 -0.010 0.000 1.258 133 G CA 1.328 46.458 45.100 0.049 0.000 1.002 133 G HN 2.440 nan 8.290 nan 0.000 0.551 134 G N -1.031 107.684 108.800 -0.142 0.000 2.450 134 G HA2 0.072 4.013 3.960 -0.032 0.000 0.220 134 G HA3 0.072 4.013 3.960 -0.032 0.000 0.220 134 G C 1.659 176.426 174.900 -0.222 0.000 1.130 134 G CA 1.703 46.659 45.100 -0.240 0.000 0.760 134 G HN 0.458 nan 8.290 nan 0.000 0.557 135 F N 1.542 121.521 119.950 0.047 0.000 2.146 135 F HA 0.111 4.618 4.527 -0.033 0.000 0.298 135 F C 2.886 178.788 175.800 0.171 0.000 1.096 135 F CA 0.862 58.913 58.000 0.086 0.000 1.275 135 F CB -0.459 38.604 39.000 0.106 0.000 1.008 135 F HN 0.214 nan 8.300 nan 0.000 0.480 136 A N -0.380 122.620 122.820 0.300 0.000 2.238 136 A HA -0.021 4.280 4.320 -0.032 0.000 0.208 136 A C 2.158 179.773 177.584 0.051 0.000 1.177 136 A CA 0.328 52.488 52.037 0.205 0.000 0.804 136 A CB -0.729 18.386 19.000 0.192 0.000 0.823 136 A HN 0.325 nan 8.150 nan 0.000 0.482 137 M N 0.548 120.153 119.600 0.008 0.000 2.080 137 M HA -0.097 4.364 4.480 -0.032 0.000 0.260 137 M C -1.070 175.144 176.300 -0.143 0.000 1.068 137 M CA 2.046 57.289 55.300 -0.095 0.000 1.109 137 M CB -1.389 31.151 32.600 -0.100 0.000 1.342 137 M HN 0.121 nan 8.290 nan 0.000 0.405 138 P HA -0.092 nan 4.420 nan 0.000 0.219 138 P C 1.463 178.678 177.300 -0.141 0.000 1.146 138 P CA 1.306 64.285 63.100 -0.201 0.000 0.808 138 P CB -0.056 31.524 31.700 -0.200 0.000 0.779 139 I N -1.439 119.067 120.570 -0.106 0.000 2.270 139 I HA -0.121 4.029 4.170 -0.032 0.000 0.239 139 I C 2.680 178.551 176.117 -0.411 0.000 1.080 139 I CA 0.764 61.962 61.300 -0.170 0.000 1.383 139 I CB -0.350 37.585 38.000 -0.108 0.000 1.097 139 I HN -0.217 nan 8.210 nan 0.000 0.420 140 R N 1.286 121.361 120.500 -0.708 0.000 2.115 140 R HA -0.225 4.096 4.340 -0.032 0.000 0.239 140 R C 1.593 177.546 176.300 -0.578 0.000 1.133 140 R CA 1.908 57.275 56.100 -1.222 0.000 0.935 140 R CB -0.141 29.675 30.300 -0.807 0.000 0.853 140 R HN 0.214 nan 8.270 nan 0.000 0.433 141 E N 0.461 120.460 120.200 -0.336 0.000 2.463 141 E HA -0.083 4.248 4.350 -0.032 0.000 0.191 141 E C -0.170 176.327 176.600 -0.171 0.000 1.083 141 E CA 0.107 56.383 56.400 -0.206 0.000 0.872 141 E CB -0.543 29.059 29.700 -0.162 0.000 0.966 141 E HN 0.486 nan 8.360 nan 0.000 0.491 142 N N 1.163 119.754 118.700 -0.182 0.000 2.754 142 N HA -0.185 4.535 4.740 -0.032 0.000 0.248 142 N C 0.506 175.951 175.510 -0.108 0.000 1.093 142 N CA 0.137 53.114 53.050 -0.121 0.000 0.699 142 N CB -0.180 38.255 38.487 -0.086 0.000 1.016 142 N HN 0.007 nan 8.380 nan 0.000 0.552 143 K N -0.542 119.775 120.400 -0.138 0.000 2.361 143 K HA 0.198 4.499 4.320 -0.032 0.000 0.196 143 K C 0.557 177.142 176.600 -0.025 0.000 1.039 143 K CA 0.850 57.054 56.287 -0.138 0.000 1.001 143 K CB 0.609 32.943 32.500 -0.277 0.000 0.795 143 K HN 0.416 nan 8.250 nan 0.000 0.495 144 A N 1.877 124.691 122.820 -0.010 0.000 2.402 144 A HA 0.301 4.602 4.320 -0.032 0.000 0.291 144 A C 0.523 178.135 177.584 0.046 0.000 1.051 144 A CA -0.643 51.457 52.037 0.105 0.000 0.716 144 A CB 1.122 20.238 19.000 0.194 0.000 1.223 144 A HN 0.021 nan 8.150 nan 0.000 0.425 145 Q N 1.376 121.198 119.800 0.038 0.000 2.376 145 Q HA 0.095 4.416 4.340 -0.032 0.000 0.206 145 Q C -0.397 175.598 176.000 -0.009 0.000 0.921 145 Q CA 0.787 56.593 55.803 0.006 0.000 0.911 145 Q CB 0.445 29.182 28.738 -0.001 0.000 1.032 145 Q HN 0.813 nan 8.270 nan 0.000 0.510 146 E N 1.637 121.844 120.200 0.012 0.000 2.073 146 E HA 0.349 4.680 4.350 -0.032 0.000 0.269 146 E C -0.772 175.744 176.600 -0.140 0.000 0.917 146 E CA -0.379 55.980 56.400 -0.067 0.000 0.757 146 E CB 1.245 30.998 29.700 0.088 0.000 1.111 146 E HN 0.069 nan 8.360 nan 0.000 0.410 147 I N 3.434 123.844 120.570 -0.266 0.000 2.331 147 I HA 0.243 4.394 4.170 -0.032 0.000 0.292 147 I C -0.501 175.368 176.117 -0.412 0.000 0.998 147 I CA -0.698 60.507 61.300 -0.158 0.000 1.267 147 I CB 0.058 37.996 38.000 -0.102 0.000 1.386 147 I HN 0.442 nan 8.210 nan 0.000 0.476 148 Y N 5.973 126.396 120.300 0.204 0.000 2.331 148 Y HA 0.523 5.066 4.550 -0.012 0.000 0.334 148 Y C 0.259 176.264 175.900 0.176 0.000 0.960 148 Y CA -0.631 57.573 58.100 0.172 0.000 1.130 148 Y CB 1.688 40.259 38.460 0.185 0.000 1.164 148 Y HN 0.330 nan 8.280 nan 0.000 0.458 149 I N 4.179 124.891 120.570 0.236 0.000 2.336 149 I HA 0.337 4.488 4.170 -0.032 0.000 0.292 149 I C -0.536 175.681 176.117 0.167 0.000 0.991 149 I CA -0.985 60.431 61.300 0.192 0.000 1.227 149 I CB 1.163 39.233 38.000 0.118 0.000 1.366 149 I HN 0.256 nan 8.210 nan 0.000 0.466 150 V N 6.113 126.117 119.914 0.150 0.000 2.465 150 V HA 0.394 4.495 4.120 -0.032 0.000 0.279 150 V C 0.201 176.345 176.094 0.084 0.000 1.045 150 V CA -0.181 62.183 62.300 0.107 0.000 0.938 150 V CB 1.072 32.946 31.823 0.085 0.000 0.986 150 V HN 1.059 nan 8.190 nan 0.000 0.467 151 C N 2.512 121.852 119.300 0.068 0.000 3.336 151 C HA 0.991 5.432 4.460 -0.032 0.000 0.339 151 C C -0.237 174.780 174.990 0.045 0.000 1.468 151 C CA -0.362 58.690 59.018 0.057 0.000 1.287 151 C CB 1.375 29.150 27.740 0.059 0.000 1.682 151 C HN 0.925 nan 8.230 nan 0.000 0.451 152 S N -1.042 114.684 115.700 0.043 0.000 2.671 152 S HA 0.724 5.175 4.470 -0.032 0.000 0.277 152 S C -0.057 174.569 174.600 0.044 0.000 1.165 152 S CA 0.132 58.358 58.200 0.043 0.000 0.822 152 S CB 0.897 64.115 63.200 0.029 0.000 1.150 152 S HN 2.248 nan 8.310 nan 0.000 0.479 153 G N 0.351 109.181 108.800 0.050 0.000 3.284 153 G HA2 0.401 4.341 3.960 -0.032 0.000 0.251 153 G HA3 0.401 4.341 3.960 -0.032 0.000 0.251 153 G C -0.106 174.814 174.900 0.033 0.000 0.913 153 G CA -0.002 45.116 45.100 0.030 0.000 1.947 153 G HN 0.579 nan 8.290 nan 0.000 0.635 154 E N 1.288 121.508 120.200 0.034 0.000 2.317 154 E HA 0.305 4.635 4.350 -0.032 0.000 0.270 154 E C 0.915 177.539 176.600 0.041 0.000 0.885 154 E CA -0.915 55.506 56.400 0.034 0.000 0.760 154 E CB 1.839 31.558 29.700 0.031 0.000 1.227 154 E HN 0.036 nan 8.360 nan 0.000 0.434 155 M N 3.449 123.071 119.600 0.036 0.000 2.115 155 M HA -0.199 4.262 4.480 -0.032 0.000 0.258 155 M C 1.483 177.824 176.300 0.067 0.000 1.071 155 M CA 2.130 57.455 55.300 0.042 0.000 1.100 155 M CB -0.310 32.297 32.600 0.012 0.000 1.292 155 M HN 0.615 nan 8.290 nan 0.000 0.415 156 M N -0.057 119.570 119.600 0.045 0.000 2.159 156 M HA -0.031 4.430 4.480 -0.032 0.000 0.263 156 M C 2.344 178.718 176.300 0.123 0.000 1.063 156 M CA 1.792 57.138 55.300 0.077 0.000 1.110 156 M CB -2.217 30.400 32.600 0.028 0.000 1.374 156 M HN 0.509 nan 8.290 nan 0.000 0.411 157 A N -0.323 122.546 122.820 0.081 0.000 1.930 157 A HA -0.111 4.190 4.320 -0.032 0.000 0.217 157 A C 2.268 179.901 177.584 0.082 0.000 1.175 157 A CA 1.393 53.475 52.037 0.074 0.000 0.627 157 A CB -0.492 18.540 19.000 0.052 0.000 0.815 157 A HN 0.480 nan 8.150 nan 0.000 0.443 158 M N -2.533 117.120 119.600 0.088 0.000 2.200 158 M HA -0.047 4.414 4.480 -0.032 0.000 0.265 158 M C 2.211 178.574 176.300 0.105 0.000 1.066 158 M CA 1.562 56.908 55.300 0.078 0.000 1.127 158 M CB -0.421 32.219 32.600 0.065 0.000 1.379 158 M HN 0.602 nan 8.290 nan 0.000 0.420 159 Y N 1.133 121.438 120.300 0.009 0.000 2.181 159 Y HA -0.249 4.282 4.550 -0.032 0.000 0.288 159 Y C 2.392 178.296 175.900 0.007 0.000 1.146 159 Y CA 1.762 59.865 58.100 0.006 0.000 1.164 159 Y CB -0.181 38.282 38.460 0.005 0.000 0.982 159 Y HN 0.171 nan 8.280 nan 0.000 0.515 160 A N 0.552 123.418 122.820 0.077 0.000 1.902 160 A HA -0.139 4.161 4.320 -0.032 0.000 0.217 160 A C 2.401 179.956 177.584 -0.049 0.000 1.181 160 A CA 1.790 53.822 52.037 -0.009 0.000 0.623 160 A CB -1.509 17.531 19.000 0.066 0.000 0.818 160 A HN 0.627 nan 8.150 nan 0.000 0.443 161 A N 0.197 123.011 122.820 -0.010 0.000 1.883 161 A HA -0.258 4.043 4.320 -0.032 0.000 0.217 161 A C 2.086 179.631 177.584 -0.065 0.000 1.186 161 A CA 1.824 53.853 52.037 -0.013 0.000 0.624 161 A CB -0.847 18.161 19.000 0.014 0.000 0.822 161 A HN 0.678 nan 8.150 nan 0.000 0.444 162 N N -0.280 118.365 118.700 -0.092 0.000 2.104 162 N HA -0.191 4.530 4.740 -0.032 0.000 0.190 162 N C 1.268 176.674 175.510 -0.174 0.000 1.024 162 N CA 1.579 54.555 53.050 -0.123 0.000 0.853 162 N CB -0.184 38.227 38.487 -0.126 0.000 1.008 162 N HN 0.443 nan 8.380 nan 0.000 0.424 163 N N 0.871 119.419 118.700 -0.254 0.000 2.300 163 N HA 0.001 4.722 4.740 -0.032 0.000 0.179 163 N C 1.849 177.270 175.510 -0.148 0.000 1.016 163 N CA 0.396 53.304 53.050 -0.237 0.000 0.876 163 N CB -0.129 38.169 38.487 -0.315 0.000 0.979 163 N HN 0.362 nan 8.380 nan 0.000 0.432 164 I N 0.406 120.897 120.570 -0.132 0.000 2.202 164 I HA -0.189 3.962 4.170 -0.032 0.000 0.242 164 I C 2.037 178.063 176.117 -0.152 0.000 1.091 164 I CA 0.777 61.985 61.300 -0.153 0.000 1.368 164 I CB -0.210 37.699 38.000 -0.152 0.000 1.058 164 I HN -0.013 nan 8.210 nan 0.000 0.410 165 S N 0.535 116.164 115.700 -0.119 0.000 2.383 165 S HA -0.199 4.252 4.470 -0.032 0.000 0.229 165 S C 1.963 176.508 174.600 -0.091 0.000 1.030 165 S CA 1.318 59.460 58.200 -0.097 0.000 1.002 165 S CB -0.195 62.962 63.200 -0.073 0.000 0.829 165 S HN 0.354 nan 8.310 nan 0.000 0.467 166 K N 0.489 120.829 120.400 -0.100 0.000 2.026 166 K HA -0.071 4.230 4.320 -0.032 0.000 0.208 166 K C 2.420 178.965 176.600 -0.091 0.000 1.048 166 K CA 1.202 57.432 56.287 -0.094 0.000 0.929 166 K CB -0.624 31.814 32.500 -0.103 0.000 0.713 166 K HN 0.435 nan 8.250 nan 0.000 0.439 167 G N 1.556 110.307 108.800 -0.082 0.000 2.442 167 G HA2 -0.235 3.706 3.960 -0.032 0.000 0.219 167 G HA3 -0.235 3.706 3.960 -0.032 0.000 0.219 167 G C 1.498 176.404 174.900 0.010 0.000 1.141 167 G CA 0.699 45.779 45.100 -0.034 0.000 0.763 167 G HN 0.164 nan 8.290 nan 0.000 0.554 168 I N 0.216 120.763 120.570 -0.038 0.000 2.252 168 I HA -0.130 4.020 4.170 -0.032 0.000 0.245 168 I C 2.734 178.841 176.117 -0.016 0.000 1.102 168 I CA 0.337 61.628 61.300 -0.016 0.000 1.385 168 I CB -0.207 37.753 38.000 -0.066 0.000 1.064 168 I HN 0.027 nan 8.210 nan 0.000 0.414 169 V N 0.970 120.851 119.914 -0.054 0.000 2.261 169 V HA -0.299 3.802 4.120 -0.032 0.000 0.246 169 V C 2.597 178.631 176.094 -0.100 0.000 1.047 169 V CA 1.709 63.971 62.300 -0.064 0.000 1.015 169 V CB -0.742 31.040 31.823 -0.068 0.000 0.642 169 V HN 0.391 nan 8.190 nan 0.000 0.446 170 K N -0.443 119.853 120.400 -0.173 0.000 2.160 170 K HA -0.206 4.094 4.320 -0.032 0.000 0.206 170 K C 1.566 177.899 176.600 -0.445 0.000 1.047 170 K CA 1.907 57.992 56.287 -0.337 0.000 0.930 170 K CB -0.245 31.967 32.500 -0.481 0.000 0.720 170 K HN 0.600 nan 8.250 nan 0.000 0.450 171 Y N -0.288 119.987 120.300 -0.043 0.000 2.607 171 Y HA 0.258 4.788 4.550 -0.033 0.000 0.266 171 Y C 1.584 177.461 175.900 -0.038 0.000 1.178 171 Y CA -0.007 58.069 58.100 -0.039 0.000 1.226 171 Y CB -0.129 38.305 38.460 -0.043 0.000 1.144 171 Y HN 0.044 nan 8.280 nan 0.000 0.528 172 A N 1.797 124.642 122.820 0.043 0.000 1.859 172 A HA -0.374 3.926 4.320 -0.032 0.000 0.218 172 A C 2.020 179.620 177.584 0.028 0.000 1.242 172 A CA 2.620 54.670 52.037 0.021 0.000 0.661 172 A CB -1.033 17.961 19.000 -0.010 0.000 0.842 172 A HN 0.628 nan 8.150 nan 0.000 0.455 173 N N -0.269 118.441 118.700 0.017 0.000 2.519 173 N HA -0.042 4.679 4.740 -0.032 0.000 0.186 173 N C 1.323 176.853 175.510 0.033 0.000 1.062 173 N CA 1.310 54.369 53.050 0.016 0.000 0.910 173 N CB -0.636 37.853 38.487 0.005 0.000 0.958 173 N HN 0.346 nan 8.380 nan 0.000 0.445 174 S N -1.500 114.241 115.700 0.070 0.000 2.428 174 S HA 0.250 4.701 4.470 -0.032 0.000 0.230 174 S C 0.814 175.439 174.600 0.042 0.000 1.014 174 S CA 0.796 59.051 58.200 0.092 0.000 0.957 174 S CB -0.282 63.056 63.200 0.229 0.000 0.784 174 S HN 0.727 nan 8.310 nan 0.000 0.499 175 G N -0.472 108.347 108.800 0.031 0.000 2.510 175 G HA2 0.346 4.287 3.960 -0.032 0.000 0.277 175 G HA3 0.346 4.287 3.960 -0.032 0.000 0.277 175 G C -0.546 174.356 174.900 0.002 0.000 1.223 175 G CA 0.233 45.335 45.100 0.003 0.000 0.887 175 G HN 0.384 nan 8.290 nan 0.000 0.485 176 S N -0.410 115.285 115.700 -0.008 0.000 2.651 176 S HA 0.439 4.890 4.470 -0.032 0.000 0.246 176 S C 0.087 174.680 174.600 -0.012 0.000 1.039 176 S CA -0.215 57.980 58.200 -0.008 0.000 1.013 176 S CB 0.644 63.838 63.200 -0.010 0.000 0.861 176 S HN 0.595 nan 8.310 nan 0.000 0.485 177 V N 3.753 123.660 119.914 -0.013 0.000 2.470 177 V HA 0.402 4.503 4.120 -0.032 0.000 0.276 177 V C 0.235 176.312 176.094 -0.028 0.000 1.040 177 V CA 0.122 62.409 62.300 -0.022 0.000 1.008 177 V CB -0.060 31.749 31.823 -0.023 0.000 0.990 177 V HN 0.466 nan 8.190 nan 0.000 0.477 178 R N 3.485 123.956 120.500 -0.047 0.000 2.836 178 R HA 0.547 4.867 4.340 -0.032 0.000 0.269 178 R C -1.238 174.998 176.300 -0.106 0.000 1.010 178 R CA -1.172 54.893 56.100 -0.059 0.000 0.930 178 R CB 2.068 32.343 30.300 -0.041 0.000 1.218 178 R HN 0.512 nan 8.270 nan 0.000 0.473 179 L N 0.932 122.094 121.223 -0.103 0.000 2.265 179 L HA 0.432 4.752 4.340 -0.032 0.000 0.288 179 L C 0.952 177.727 176.870 -0.158 0.000 1.058 179 L CA 0.505 55.261 54.840 -0.140 0.000 0.809 179 L CB 1.255 43.262 42.059 -0.088 0.000 1.179 179 L HN 0.876 nan 8.230 nan 0.000 0.429 180 G N 2.846 111.441 108.800 -0.340 0.000 2.939 180 G HA2 0.499 4.439 3.960 -0.032 0.000 0.210 180 G HA3 0.499 4.439 3.960 -0.032 0.000 0.210 180 G C 0.478 175.395 174.900 0.028 0.000 1.160 180 G CA 0.459 45.395 45.100 -0.274 0.000 0.770 180 G HN 1.172 nan 8.290 nan 0.000 0.543 181 G N -0.953 107.869 108.800 0.037 0.000 2.333 181 G HA2 0.216 4.157 3.960 -0.032 0.000 0.330 181 G HA3 0.216 4.157 3.960 -0.032 0.000 0.330 181 G C -1.310 173.711 174.900 0.203 0.000 1.465 181 G CA -1.105 44.104 45.100 0.181 0.000 0.996 181 G HN 0.285 nan 8.290 nan 0.000 0.655 182 L N 0.313 121.633 121.223 0.162 0.000 2.309 182 L HA 0.656 4.977 4.340 -0.032 0.000 0.282 182 L C 0.024 176.991 176.870 0.161 0.000 1.036 182 L CA -0.862 54.063 54.840 0.142 0.000 0.806 182 L CB 1.630 43.744 42.059 0.092 0.000 1.220 182 L HN 0.415 nan 8.230 nan 0.000 0.429 183 I N 2.330 122.993 120.570 0.154 0.000 2.389 183 I HA 0.205 4.356 4.170 -0.032 0.000 0.288 183 I C -0.247 175.929 176.117 0.098 0.000 0.999 183 I CA -0.345 61.038 61.300 0.139 0.000 1.129 183 I CB 1.966 40.044 38.000 0.130 0.000 1.288 183 I HN 0.565 nan 8.210 nan 0.000 0.444 184 C N 6.774 126.128 119.300 0.090 0.000 2.303 184 C HA 0.259 4.700 4.460 -0.032 0.000 0.341 184 C C 0.489 175.405 174.990 -0.123 0.000 1.244 184 C CA -0.418 58.632 59.018 0.053 0.000 1.765 184 C CB -0.954 26.929 27.740 0.239 0.000 2.379 184 C HN 0.738 nan 8.230 nan 0.000 0.530 185 N N 4.264 122.913 118.700 -0.086 0.000 2.602 185 N HA 0.071 4.791 4.740 -0.032 0.000 0.238 185 N C -0.139 175.269 175.510 -0.170 0.000 1.084 185 N CA -0.116 52.856 53.050 -0.130 0.000 0.952 185 N CB 0.715 39.176 38.487 -0.043 0.000 1.244 185 N HN 0.767 nan 8.380 nan 0.000 0.512 186 S N 1.803 117.272 115.700 -0.385 0.000 2.558 186 S HA -0.001 4.449 4.470 -0.032 0.000 0.291 186 S C 0.905 175.452 174.600 -0.088 0.000 1.306 186 S CA 0.143 58.179 58.200 -0.272 0.000 1.056 186 S CB 0.355 63.267 63.200 -0.481 0.000 0.836 186 S HN 0.489 nan 8.310 nan 0.000 0.504 187 R N 3.039 123.541 120.500 0.003 0.000 2.700 187 R HA 0.200 4.521 4.340 -0.032 0.000 0.399 187 R C -0.005 176.316 176.300 0.035 0.000 1.115 187 R CA -0.416 55.691 56.100 0.012 0.000 1.058 187 R CB -0.763 29.550 30.300 0.021 0.000 1.389 187 R HN 0.778 nan 8.270 nan 0.000 0.582 188 N N 1.290 120.020 118.700 0.051 0.000 2.708 188 N HA -0.131 4.590 4.740 -0.032 0.000 0.249 188 N C -0.724 174.829 175.510 0.072 0.000 1.097 188 N CA 1.287 54.378 53.050 0.067 0.000 0.710 188 N CB -0.855 37.655 38.487 0.039 0.000 1.032 188 N HN 0.238 nan 8.380 nan 0.000 0.551 189 T N 0.334 114.942 114.554 0.090 0.000 2.913 189 T HA 0.193 4.523 4.350 -0.032 0.000 0.287 189 T C 0.278 175.023 174.700 0.075 0.000 1.008 189 T CA -0.456 61.689 62.100 0.075 0.000 1.067 189 T CB 1.216 70.128 68.868 0.073 0.000 0.996 189 T HN 0.005 nan 8.240 nan 0.000 0.513 190 D N 1.224 121.658 120.400 0.057 0.000 2.425 190 D HA 0.199 4.820 4.640 -0.032 0.000 0.247 190 D C 0.474 176.806 176.300 0.053 0.000 1.147 190 D CA 0.301 54.330 54.000 0.048 0.000 0.879 190 D CB 0.330 41.155 40.800 0.042 0.000 1.179 190 D HN 0.445 nan 8.370 nan 0.000 0.456 191 R N 1.512 122.028 120.500 0.026 0.000 3.641 191 R HA -0.284 4.036 4.340 -0.032 0.000 0.286 191 R C 0.900 177.187 176.300 -0.022 0.000 1.153 191 R CA 0.654 56.769 56.100 0.024 0.000 0.775 191 R CB -1.429 28.953 30.300 0.137 0.000 1.215 191 R HN 0.618 nan 8.270 nan 0.000 0.474 192 E N 1.491 121.669 120.200 -0.036 0.000 2.077 192 E HA -0.223 4.108 4.350 -0.032 0.000 0.193 192 E C 1.451 177.980 176.600 -0.118 0.000 0.989 192 E CA 1.811 58.211 56.400 0.001 0.000 0.800 192 E CB 0.075 29.893 29.700 0.197 0.000 0.746 192 E HN 0.518 nan 8.360 nan 0.000 0.452 193 D N 0.436 120.548 120.400 -0.480 0.000 2.149 193 D HA -0.225 4.396 4.640 -0.032 0.000 0.198 193 D C 1.496 177.607 176.300 -0.316 0.000 0.990 193 D CA 1.360 54.964 54.000 -0.659 0.000 0.839 193 D CB -0.640 39.411 40.800 -1.248 0.000 0.948 193 D HN 0.356 nan 8.370 nan 0.000 0.460 194 E N -0.320 119.726 120.200 -0.256 0.000 2.106 194 E HA -0.090 4.240 4.350 -0.032 0.000 0.192 194 E C 2.078 178.397 176.600 -0.468 0.000 0.984 194 E CA 0.396 56.695 56.400 -0.167 0.000 0.806 194 E CB -0.174 29.580 29.700 0.089 0.000 0.750 194 E HN 0.183 nan 8.360 nan 0.000 0.458 195 L N 1.232 122.064 121.223 -0.651 0.000 2.046 195 L HA -0.174 4.147 4.340 -0.032 0.000 0.208 195 L C 1.989 178.545 176.870 -0.524 0.000 1.077 195 L CA 1.552 55.786 54.840 -1.009 0.000 0.747 195 L CB -0.218 41.514 42.059 -0.546 0.000 0.896 195 L HN 0.103 nan 8.230 nan 0.000 0.432 196 I N -0.529 119.887 120.570 -0.257 0.000 2.353 196 I HA -0.210 3.941 4.170 -0.032 0.000 0.248 196 I C 2.562 178.619 176.117 -0.099 0.000 1.119 196 I CA 1.115 62.346 61.300 -0.115 0.000 1.417 196 I CB -0.884 37.117 38.000 0.002 0.000 1.078 196 I HN 0.275 nan 8.210 nan 0.000 0.421 197 I N 1.168 121.667 120.570 -0.118 0.000 2.208 197 I HA -0.277 3.874 4.170 -0.032 0.000 0.245 197 I C 2.772 178.851 176.117 -0.063 0.000 1.097 197 I CA 1.340 62.601 61.300 -0.066 0.000 1.363 197 I CB -0.502 37.461 38.000 -0.061 0.000 1.051 197 I HN 0.113 nan 8.210 nan 0.000 0.413 198 A N 0.831 123.569 122.820 -0.137 0.000 1.902 198 A HA -0.222 4.079 4.320 -0.032 0.000 0.217 198 A C 2.276 179.835 177.584 -0.042 0.000 1.181 198 A CA 1.679 53.674 52.037 -0.069 0.000 0.623 198 A CB -0.769 18.139 19.000 -0.154 0.000 0.818 198 A HN 0.397 nan 8.150 nan 0.000 0.443 199 L N -0.614 120.562 121.223 -0.079 0.000 2.109 199 L HA 0.077 4.398 4.340 -0.032 0.000 0.207 199 L C 2.643 179.508 176.870 -0.008 0.000 1.086 199 L CA 1.912 56.733 54.840 -0.031 0.000 0.760 199 L CB -0.631 41.406 42.059 -0.036 0.000 0.910 199 L HN 0.325 nan 8.230 nan 0.000 0.437 200 A N -0.232 122.584 122.820 -0.007 0.000 1.877 200 A HA -0.223 4.077 4.320 -0.032 0.000 0.216 200 A C 2.075 179.668 177.584 0.015 0.000 1.186 200 A CA 1.905 53.949 52.037 0.013 0.000 0.620 200 A CB -0.838 18.177 19.000 0.025 0.000 0.822 200 A HN 0.564 nan 8.150 nan 0.000 0.443 201 N N -0.289 118.419 118.700 0.014 0.000 2.223 201 N HA -0.150 4.571 4.740 -0.032 0.000 0.185 201 N C 1.602 177.124 175.510 0.020 0.000 1.016 201 N CA 1.644 54.706 53.050 0.021 0.000 0.863 201 N CB -0.316 38.187 38.487 0.026 0.000 0.983 201 N HN 0.681 nan 8.380 nan 0.000 0.429 202 K N 0.439 120.850 120.400 0.019 0.000 2.217 202 K HA 0.090 4.391 4.320 -0.032 0.000 0.202 202 K C 1.748 178.354 176.600 0.011 0.000 1.051 202 K CA 0.500 56.799 56.287 0.020 0.000 0.952 202 K CB 0.051 32.566 32.500 0.024 0.000 0.736 202 K HN 0.102 nan 8.250 nan 0.000 0.453 203 L N -0.705 120.523 121.223 0.007 0.000 2.240 203 L HA 0.073 4.393 4.340 -0.032 0.000 0.211 203 L C 0.906 177.776 176.870 0.000 0.000 1.106 203 L CA 0.792 55.632 54.840 0.000 0.000 0.793 203 L CB 0.106 42.164 42.059 -0.002 0.000 0.927 203 L HN 0.590 nan 8.230 nan 0.000 0.446 204 G N -0.111 108.694 108.800 0.007 0.000 2.167 204 G HA2 -0.206 3.735 3.960 -0.032 0.000 0.194 204 G HA3 -0.206 3.735 3.960 -0.032 0.000 0.194 204 G C 0.088 174.995 174.900 0.012 0.000 1.027 204 G CA 0.245 45.350 45.100 0.008 0.000 0.717 204 G HN 0.286 nan 8.290 nan 0.000 0.501 205 T N -1.129 113.436 114.554 0.018 0.000 2.572 205 T HA 0.762 5.093 4.350 -0.032 0.000 0.274 205 T C -0.864 173.861 174.700 0.041 0.000 0.949 205 T CA 0.647 62.764 62.100 0.028 0.000 1.126 205 T CB 1.442 70.325 68.868 0.024 0.000 1.478 205 T HN 1.061 nan 8.240 nan 0.000 0.492 206 Q N 0.675 120.511 119.800 0.061 0.000 2.389 206 Q HA 0.547 4.867 4.340 -0.032 0.000 0.277 206 Q C -1.041 175.012 176.000 0.088 0.000 1.082 206 Q CA -0.925 54.920 55.803 0.070 0.000 0.810 206 Q CB 1.942 30.730 28.738 0.083 0.000 1.374 206 Q HN 0.690 nan 8.270 nan 0.000 0.422 207 M N 4.557 124.202 119.600 0.075 0.000 2.557 207 M HA 0.191 4.652 4.480 -0.032 0.000 0.328 207 M C 0.066 176.437 176.300 0.118 0.000 1.423 207 M CA -0.071 55.283 55.300 0.091 0.000 1.418 207 M CB 0.173 32.811 32.600 0.063 0.000 1.381 207 M HN 1.003 nan 8.290 nan 0.000 0.467 208 I N 3.190 123.855 120.570 0.158 0.000 2.700 208 I HA -0.165 3.986 4.170 -0.032 0.000 0.261 208 I C -0.174 176.081 176.117 0.229 0.000 1.219 208 I CA 1.218 62.624 61.300 0.176 0.000 1.463 208 I CB 0.004 38.122 38.000 0.196 0.000 1.092 208 I HN 0.788 nan 8.210 nan 0.000 0.452 209 H N -1.772 117.352 119.070 0.091 0.000 3.057 209 H HA 0.203 4.769 4.556 0.017 0.000 0.308 209 H C -1.727 173.683 175.328 0.137 0.000 1.276 209 H CA -0.872 55.231 56.048 0.090 0.000 1.325 209 H CB 0.721 30.507 29.762 0.039 0.000 1.963 209 H HN -0.075 nan 8.280 nan 0.000 0.524 210 F N 5.208 124.860 119.950 -0.497 0.000 2.402 210 F HA 0.575 5.080 4.527 -0.037 0.000 0.355 210 F C -1.297 174.342 175.800 -0.268 0.000 1.123 210 F CA -0.600 57.239 58.000 -0.268 0.000 1.021 210 F CB 0.824 39.683 39.000 -0.235 0.000 1.160 210 F HN 0.309 nan 8.300 nan 0.000 0.451 211 V N 9.128 128.712 119.914 -0.550 0.000 2.348 211 V HA 0.326 4.427 4.120 -0.032 0.000 0.270 211 V C -1.889 173.823 176.094 -0.635 0.000 1.037 211 V CA -1.569 60.510 62.300 -0.370 0.000 0.872 211 V CB 0.689 32.451 31.823 -0.103 0.000 1.002 211 V HN 0.617 nan 8.190 nan 0.000 0.464 212 P HA 0.267 nan 4.420 nan 0.000 0.274 212 P C -0.550 176.635 177.300 -0.192 0.000 1.246 212 P CA -0.613 62.298 63.100 -0.316 0.000 0.795 212 P CB 1.055 32.694 31.700 -0.101 0.000 1.006 213 R N 1.396 121.827 120.500 -0.114 0.000 2.490 213 R HA 0.429 4.750 4.340 -0.032 0.000 0.278 213 R C 0.024 176.304 176.300 -0.034 0.000 1.069 213 R CA 0.114 56.179 56.100 -0.059 0.000 1.080 213 R CB 0.283 30.565 30.300 -0.031 0.000 1.030 213 R HN 0.601 nan 8.270 nan 0.000 0.491 214 D N 0.850 121.240 120.400 -0.017 0.000 2.795 214 D HA 0.060 4.681 4.640 -0.032 0.000 0.206 214 D C 0.052 176.356 176.300 0.007 0.000 1.278 214 D CA -0.469 53.529 54.000 -0.004 0.000 0.839 214 D CB 1.018 41.812 40.800 -0.010 0.000 1.700 214 D HN 0.248 nan 8.370 nan 0.000 0.549 215 N N 1.503 120.208 118.700 0.008 0.000 2.258 215 N HA -0.132 4.589 4.740 -0.032 0.000 0.187 215 N C 1.783 177.298 175.510 0.009 0.000 1.012 215 N CA 0.651 53.704 53.050 0.005 0.000 0.870 215 N CB 0.061 38.553 38.487 0.009 0.000 0.977 215 N HN 0.315 nan 8.380 nan 0.000 0.434 216 V N 0.636 120.573 119.914 0.038 0.000 2.568 216 V HA -0.178 3.922 4.120 -0.032 0.000 0.253 216 V C 2.080 178.192 176.094 0.030 0.000 1.072 216 V CA 1.073 63.421 62.300 0.080 0.000 1.084 216 V CB -0.219 31.680 31.823 0.127 0.000 0.676 216 V HN 0.037 nan 8.190 nan 0.000 0.469 217 V N -0.248 119.682 119.914 0.027 0.000 2.261 217 V HA -0.306 3.795 4.120 -0.032 0.000 0.246 217 V C 2.494 178.547 176.094 -0.068 0.000 1.047 217 V CA 2.437 64.745 62.300 0.013 0.000 1.015 217 V CB -0.717 31.132 31.823 0.042 0.000 0.642 217 V HN 0.538 nan 8.190 nan 0.000 0.446 218 Q N -0.321 119.439 119.800 -0.067 0.000 2.119 218 Q HA -0.094 4.227 4.340 -0.032 0.000 0.201 218 Q C 2.327 178.229 176.000 -0.162 0.000 0.972 218 Q CA 1.345 57.092 55.803 -0.093 0.000 0.847 218 Q CB -0.406 28.295 28.738 -0.061 0.000 0.903 218 Q HN 0.516 nan 8.270 nan 0.000 0.433 219 R N -0.167 120.218 120.500 -0.191 0.000 2.096 219 R HA -0.040 4.280 4.340 -0.032 0.000 0.235 219 R C 2.056 177.925 176.300 -0.718 0.000 1.127 219 R CA 1.226 57.130 56.100 -0.326 0.000 0.968 219 R CB -0.364 29.822 30.300 -0.191 0.000 0.861 219 R HN 0.273 nan 8.270 nan 0.000 0.440 220 A N 1.218 123.603 122.820 -0.724 0.000 1.874 220 A HA -0.131 4.170 4.320 -0.032 0.000 0.214 220 A C 1.904 179.257 177.584 -0.385 0.000 1.189 220 A CA 0.978 52.557 52.037 -0.764 0.000 0.615 220 A CB -0.223 18.582 19.000 -0.325 0.000 0.830 220 A HN 0.259 nan 8.150 nan 0.000 0.443 221 E N -0.079 119.973 120.200 -0.246 0.000 2.077 221 E HA -0.163 4.168 4.350 -0.032 0.000 0.193 221 E C 1.765 178.276 176.600 -0.149 0.000 0.989 221 E CA 1.343 57.648 56.400 -0.158 0.000 0.800 221 E CB -0.358 29.275 29.700 -0.111 0.000 0.746 221 E HN 0.729 nan 8.360 nan 0.000 0.452 222 I N 0.629 121.099 120.570 -0.168 0.000 2.423 222 I HA -0.235 3.916 4.170 -0.032 0.000 0.254 222 I C 1.875 177.911 176.117 -0.134 0.000 1.151 222 I CA 1.097 62.319 61.300 -0.130 0.000 1.421 222 I CB -0.242 37.687 38.000 -0.119 0.000 1.079 222 I HN -0.058 nan 8.210 nan 0.000 0.431 223 R N 1.385 121.771 120.500 -0.190 0.000 2.356 223 R HA 0.215 4.536 4.340 -0.032 0.000 0.234 223 R C -0.074 176.134 176.300 -0.155 0.000 0.929 223 R CA -0.150 55.850 56.100 -0.166 0.000 1.084 223 R CB 0.111 30.298 30.300 -0.189 0.000 1.105 223 R HN 0.279 nan 8.270 nan 0.000 0.515 224 R N 0.518 120.951 120.500 -0.113 0.000 3.422 224 R HA -0.177 4.144 4.340 -0.032 0.000 0.267 224 R C -0.216 176.079 176.300 -0.008 0.000 1.074 224 R CA 1.122 57.195 56.100 -0.045 0.000 0.718 224 R CB -2.467 27.835 30.300 0.003 0.000 1.157 224 R HN 0.345 nan 8.270 nan 0.000 0.440 225 M N -2.433 117.119 119.600 -0.079 0.000 2.618 225 M HA 0.530 4.991 4.480 -0.032 0.000 0.281 225 M C 0.118 176.370 176.300 -0.080 0.000 1.267 225 M CA -0.969 54.305 55.300 -0.043 0.000 0.845 225 M CB 2.270 34.810 32.600 -0.099 0.000 1.732 225 M HN 0.079 nan 8.290 nan 0.000 0.461 226 T N -1.176 113.331 114.554 -0.078 0.000 2.874 226 T HA 0.407 4.738 4.350 -0.032 0.000 0.281 226 T C 0.978 175.648 174.700 -0.051 0.000 0.994 226 T CA -0.840 61.192 62.100 -0.114 0.000 1.015 226 T CB 1.437 70.213 68.868 -0.154 0.000 1.028 226 T HN 0.491 nan 8.240 nan 0.000 0.523 227 V N 1.013 120.923 119.914 -0.008 0.000 2.667 227 V HA -0.084 4.017 4.120 -0.032 0.000 0.252 227 V C 2.430 178.579 176.094 0.093 0.000 1.065 227 V CA 0.991 63.373 62.300 0.137 0.000 1.083 227 V CB -0.823 31.153 31.823 0.255 0.000 0.692 227 V HN 0.761 nan 8.190 nan 0.000 0.468 228 I N 0.127 120.705 120.570 0.012 0.000 2.252 228 I HA -0.201 3.950 4.170 -0.032 0.000 0.245 228 I C 2.465 178.502 176.117 -0.134 0.000 1.102 228 I CA 1.793 63.088 61.300 -0.009 0.000 1.385 228 I CB -0.740 37.280 38.000 0.033 0.000 1.064 228 I HN 0.481 nan 8.210 nan 0.000 0.414 229 E N -0.035 119.975 120.200 -0.316 0.000 2.122 229 E HA -0.216 4.115 4.350 -0.032 0.000 0.190 229 E C 2.310 178.825 176.600 -0.142 0.000 0.977 229 E CA 0.465 56.609 56.400 -0.426 0.000 0.820 229 E CB -0.055 29.225 29.700 -0.700 0.000 0.770 229 E HN 0.406 nan 8.360 nan 0.000 0.462 230 Y N 1.052 121.248 120.300 -0.173 0.000 2.133 230 Y HA -0.085 4.443 4.550 -0.037 0.000 0.287 230 Y C 0.487 176.343 175.900 -0.074 0.000 1.134 230 Y CA 1.646 59.678 58.100 -0.114 0.000 1.133 230 Y CB 0.398 38.799 38.460 -0.099 0.000 0.987 230 Y HN -0.109 nan 8.280 nan 0.000 0.502 231 D N -0.802 119.479 120.400 -0.198 0.000 2.429 231 D HA 0.263 4.883 4.640 -0.032 0.000 0.255 231 D C -2.348 173.911 176.300 -0.068 0.000 1.257 231 D CA -2.198 51.655 54.000 -0.245 0.000 0.890 231 D CB 1.110 41.736 40.800 -0.289 0.000 1.267 231 D HN -0.003 nan 8.370 nan 0.000 0.521 232 P HA -0.094 nan 4.420 nan 0.000 0.219 232 P C 0.820 178.114 177.300 -0.010 0.000 1.146 232 P CA 0.994 64.086 63.100 -0.013 0.000 0.808 232 P CB 0.335 32.029 31.700 -0.012 0.000 0.779 233 K N -1.063 119.319 120.400 -0.031 0.000 2.426 233 K HA 0.218 4.519 4.320 -0.032 0.000 0.193 233 K C 0.902 177.493 176.600 -0.016 0.000 1.028 233 K CA -0.186 56.087 56.287 -0.024 0.000 1.047 233 K CB 0.019 32.497 32.500 -0.036 0.000 0.821 233 K HN 0.088 nan 8.250 nan 0.000 0.513 234 A N 1.619 124.433 122.820 -0.011 0.000 2.386 234 A HA 0.034 4.335 4.320 -0.032 0.000 0.248 234 A C 1.104 178.690 177.584 0.002 0.000 1.082 234 A CA -0.123 51.916 52.037 0.003 0.000 0.789 234 A CB 0.537 19.554 19.000 0.029 0.000 1.025 234 A HN 0.150 nan 8.150 nan 0.000 0.490 235 K N 0.156 120.555 120.400 -0.003 0.000 2.063 235 K HA -0.229 4.072 4.320 -0.032 0.000 0.208 235 K C 1.967 178.544 176.600 -0.039 0.000 1.048 235 K CA 2.159 58.438 56.287 -0.013 0.000 0.928 235 K CB -0.082 32.412 32.500 -0.009 0.000 0.713 235 K HN 0.787 nan 8.250 nan 0.000 0.442 236 Q N -0.013 119.759 119.800 -0.047 0.000 2.224 236 Q HA -0.053 4.268 4.340 -0.032 0.000 0.203 236 Q C 1.640 177.550 176.000 -0.150 0.000 0.970 236 Q CA 1.508 57.230 55.803 -0.136 0.000 0.865 236 Q CB -0.139 28.549 28.738 -0.084 0.000 0.922 236 Q HN 0.412 nan 8.270 nan 0.000 0.445 237 A N 0.463 123.289 122.820 0.010 0.000 1.902 237 A HA -0.206 4.095 4.320 -0.032 0.000 0.217 237 A C 1.728 179.327 177.584 0.024 0.000 1.181 237 A CA 1.766 53.857 52.037 0.090 0.000 0.623 237 A CB -0.657 18.386 19.000 0.072 0.000 0.818 237 A HN 0.425 nan 8.150 nan 0.000 0.443 238 D N -0.164 120.225 120.400 -0.020 0.000 2.178 238 D HA -0.120 4.500 4.640 -0.032 0.000 0.201 238 D C 1.892 178.152 176.300 -0.065 0.000 0.980 238 D CA 1.089 55.074 54.000 -0.025 0.000 0.842 238 D CB -0.216 40.577 40.800 -0.011 0.000 0.948 238 D HN 0.459 nan 8.370 nan 0.000 0.472 239 E N 0.165 120.285 120.200 -0.134 0.000 2.051 239 E HA -0.167 4.164 4.350 -0.032 0.000 0.192 239 E C 2.181 178.587 176.600 -0.323 0.000 0.991 239 E CA 0.793 57.103 56.400 -0.151 0.000 0.799 239 E CB -0.467 29.087 29.700 -0.245 0.000 0.748 239 E HN 0.468 nan 8.360 nan 0.000 0.449 240 Y N 0.894 121.127 120.300 -0.112 0.000 2.293 240 Y HA -0.045 4.470 4.550 -0.058 0.000 0.291 240 Y C 2.469 178.253 175.900 -0.194 0.000 1.137 240 Y CA 0.693 58.692 58.100 -0.168 0.000 1.202 240 Y CB -0.366 38.031 38.460 -0.106 0.000 0.990 240 Y HN -0.027 nan 8.280 nan 0.000 0.537 241 R N -0.352 120.141 120.500 -0.013 0.000 2.092 241 R HA -0.074 4.247 4.340 -0.032 0.000 0.231 241 R C 2.502 178.741 176.300 -0.102 0.000 1.119 241 R CA 0.984 57.060 56.100 -0.039 0.000 0.970 241 R CB -0.473 29.822 30.300 -0.010 0.000 0.864 241 R HN 0.307 nan 8.270 nan 0.000 0.440 242 A N 1.321 124.043 122.820 -0.163 0.000 1.877 242 A HA -0.172 4.129 4.320 -0.032 0.000 0.216 242 A C 2.056 179.471 177.584 -0.282 0.000 1.186 242 A CA 1.113 53.042 52.037 -0.179 0.000 0.620 242 A CB -0.563 18.361 19.000 -0.127 0.000 0.822 242 A HN 0.237 nan 8.150 nan 0.000 0.443 243 L N -0.053 120.841 121.223 -0.548 0.000 2.012 243 L HA -0.131 4.190 4.340 -0.032 0.000 0.210 243 L C 2.667 179.398 176.870 -0.230 0.000 1.073 243 L CA 2.349 56.939 54.840 -0.416 0.000 0.748 243 L CB -0.948 40.875 42.059 -0.392 0.000 0.891 243 L HN 0.368 nan 8.230 nan 0.000 0.431 244 A N -0.445 122.256 122.820 -0.199 0.000 1.883 244 A HA -0.253 4.048 4.320 -0.032 0.000 0.217 244 A C 2.415 179.924 177.584 -0.125 0.000 1.186 244 A CA 2.003 53.931 52.037 -0.181 0.000 0.624 244 A CB -0.564 18.349 19.000 -0.145 0.000 0.822 244 A HN 0.512 nan 8.150 nan 0.000 0.444 245 R N -0.285 120.165 120.500 -0.082 0.000 2.073 245 R HA -0.103 4.218 4.340 -0.032 0.000 0.234 245 R C 2.252 178.546 176.300 -0.009 0.000 1.134 245 R CA 1.806 57.889 56.100 -0.028 0.000 0.952 245 R CB -0.268 30.023 30.300 -0.015 0.000 0.850 245 R HN 0.509 nan 8.270 nan 0.000 0.433 246 K N 0.009 120.396 120.400 -0.023 0.000 2.097 246 K HA -0.080 4.221 4.320 -0.032 0.000 0.205 246 K C 2.023 178.633 176.600 0.017 0.000 1.050 246 K CA 1.159 57.456 56.287 0.015 0.000 0.938 246 K CB -0.010 32.510 32.500 0.033 0.000 0.718 246 K HN 0.011 nan 8.250 nan 0.000 0.442 247 V N 0.904 120.778 119.914 -0.066 0.000 2.307 247 V HA -0.210 3.891 4.120 -0.032 0.000 0.245 247 V C 2.226 178.355 176.094 0.058 0.000 1.045 247 V CA 1.423 63.657 62.300 -0.111 0.000 1.024 247 V CB -0.213 31.420 31.823 -0.316 0.000 0.651 247 V HN 0.069 nan 8.190 nan 0.000 0.449 248 V N 0.235 120.181 119.914 0.054 0.000 2.343 248 V HA -0.233 3.868 4.120 -0.032 0.000 0.247 248 V C 1.888 178.088 176.094 0.178 0.000 1.051 248 V CA 2.124 64.543 62.300 0.198 0.000 1.036 248 V CB -0.599 31.326 31.823 0.170 0.000 0.654 248 V HN 0.575 nan 8.190 nan 0.000 0.451 249 D N -0.552 119.916 120.400 0.115 0.000 2.340 249 D HA 0.045 4.665 4.640 -0.032 0.000 0.220 249 D C 0.771 177.138 176.300 0.112 0.000 1.039 249 D CA -0.005 54.056 54.000 0.102 0.000 0.866 249 D CB -0.456 40.389 40.800 0.075 0.000 0.913 249 D HN 0.377 nan 8.370 nan 0.000 0.523 250 N N 1.534 120.319 118.700 0.142 0.000 2.356 250 N HA -0.092 4.629 4.740 -0.032 0.000 0.252 250 N C 0.917 176.511 175.510 0.141 0.000 1.241 250 N CA 0.519 53.667 53.050 0.162 0.000 0.861 250 N CB 0.611 39.251 38.487 0.255 0.000 1.075 250 N HN -0.228 nan 8.380 nan 0.000 0.461 251 K N 2.257 122.724 120.400 0.112 0.000 2.474 251 K HA 0.116 4.417 4.320 -0.032 0.000 0.204 251 K C -0.243 176.401 176.600 0.074 0.000 1.220 251 K CA -0.186 56.152 56.287 0.084 0.000 0.966 251 K CB 0.079 32.617 32.500 0.064 0.000 1.049 251 K HN 0.405 nan 8.250 nan 0.000 0.554 252 L N 3.541 124.814 121.223 0.083 0.000 2.462 252 L HA 0.154 4.475 4.340 -0.032 0.000 0.283 252 L C -0.950 175.952 176.870 0.053 0.000 1.166 252 L CA 0.203 55.081 54.840 0.064 0.000 0.964 252 L CB -0.159 41.942 42.059 0.070 0.000 1.294 252 L HN -0.131 nan 8.230 nan 0.000 0.449 253 L N 6.796 128.038 121.223 0.031 0.000 2.366 253 L HA 0.434 4.754 4.340 -0.032 0.000 0.266 253 L C 0.017 176.883 176.870 -0.006 0.000 1.010 253 L CA -0.320 54.521 54.840 0.001 0.000 0.879 253 L CB 1.145 43.207 42.059 0.005 0.000 1.228 253 L HN 0.398 nan 8.230 nan 0.000 0.439 254 V N 0.782 120.687 119.914 -0.015 0.000 3.234 254 V HA 0.674 4.774 4.120 -0.032 0.000 0.317 254 V C -0.048 176.032 176.094 -0.024 0.000 1.147 254 V CA -0.860 61.432 62.300 -0.013 0.000 1.037 254 V CB 2.551 34.371 31.823 -0.005 0.000 1.148 254 V HN 0.348 nan 8.190 nan 0.000 0.455 255 I N 3.624 124.183 120.570 -0.019 0.000 2.337 255 I HA 0.440 4.590 4.170 -0.032 0.000 0.285 255 I C -1.978 174.125 176.117 -0.024 0.000 1.041 255 I CA -1.969 59.316 61.300 -0.024 0.000 1.199 255 I CB 0.849 38.837 38.000 -0.019 0.000 1.370 255 I HN 0.645 nan 8.210 nan 0.000 0.470 256 P HA -0.016 nan 4.420 nan 0.000 0.269 256 P C -0.753 176.530 177.300 -0.027 0.000 1.211 256 P CA -0.061 63.022 63.100 -0.028 0.000 0.781 256 P CB 0.685 32.362 31.700 -0.038 0.000 0.877 257 N N 1.710 120.398 118.700 -0.021 0.000 2.816 257 N HA 0.264 4.985 4.740 -0.032 0.000 0.236 257 N C -2.494 173.004 175.510 -0.020 0.000 1.076 257 N CA -1.423 51.616 53.050 -0.018 0.000 0.902 257 N CB 0.239 38.721 38.487 -0.009 0.000 1.149 257 N HN 0.228 nan 8.380 nan 0.000 0.506 258 P HA 0.011 nan 4.420 nan 0.000 0.260 258 P C 0.773 178.060 177.300 -0.021 0.000 1.185 258 P CA 0.028 63.108 63.100 -0.035 0.000 0.763 258 P CB 0.372 32.042 31.700 -0.050 0.000 0.776 259 I N 1.027 121.590 120.570 -0.012 0.000 3.433 259 I HA 0.444 4.595 4.170 -0.032 0.000 0.265 259 I C 0.450 176.571 176.117 0.007 0.000 1.186 259 I CA -0.483 60.819 61.300 0.003 0.000 1.008 259 I CB 0.556 38.565 38.000 0.014 0.000 1.552 259 I HN 0.270 nan 8.210 nan 0.000 0.790 260 T N -0.822 113.744 114.554 0.021 0.000 2.949 260 T HA 0.330 4.661 4.350 -0.032 0.000 0.287 260 T C 0.895 175.625 174.700 0.050 0.000 1.034 260 T CA -0.936 61.182 62.100 0.030 0.000 1.018 260 T CB 1.568 70.452 68.868 0.026 0.000 1.135 260 T HN 0.627 nan 8.240 nan 0.000 0.532 261 M N 0.861 120.500 119.600 0.065 0.000 2.144 261 M HA -0.086 4.375 4.480 -0.032 0.000 0.260 261 M C 1.324 177.659 176.300 0.058 0.000 1.067 261 M CA 1.681 57.029 55.300 0.080 0.000 1.095 261 M CB -1.588 31.061 32.600 0.081 0.000 1.365 261 M HN 0.721 nan 8.290 nan 0.000 0.406 262 D N -0.267 120.160 120.400 0.045 0.000 2.144 262 D HA -0.132 4.489 4.640 -0.032 0.000 0.200 262 D C 1.952 178.277 176.300 0.042 0.000 0.978 262 D CA 1.082 55.105 54.000 0.037 0.000 0.833 262 D CB -0.150 40.667 40.800 0.029 0.000 0.961 262 D HN 0.438 nan 8.370 nan 0.000 0.470 263 E N 0.047 120.273 120.200 0.043 0.000 2.072 263 E HA -0.066 4.265 4.350 -0.032 0.000 0.191 263 E C 2.079 178.714 176.600 0.059 0.000 0.985 263 E CA 0.206 56.634 56.400 0.047 0.000 0.801 263 E CB -0.065 29.659 29.700 0.040 0.000 0.750 263 E HN 0.191 nan 8.360 nan 0.000 0.452 264 L N 1.146 122.405 121.223 0.060 0.000 1.989 264 L HA -0.272 4.049 4.340 -0.032 0.000 0.211 264 L C 2.158 179.070 176.870 0.070 0.000 1.071 264 L CA 1.587 56.468 54.840 0.068 0.000 0.749 264 L CB -0.159 41.951 42.059 0.085 0.000 0.890 264 L HN 0.189 nan 8.230 nan 0.000 0.431 265 E N -0.827 119.411 120.200 0.062 0.000 2.204 265 E HA -0.266 4.065 4.350 -0.032 0.000 0.195 265 E C 1.962 178.600 176.600 0.064 0.000 0.990 265 E CA 0.988 57.421 56.400 0.055 0.000 0.821 265 E CB 0.034 29.759 29.700 0.041 0.000 0.750 265 E HN 0.428 nan 8.360 nan 0.000 0.477 266 E N 0.942 121.182 120.200 0.066 0.000 2.028 266 E HA -0.125 4.206 4.350 -0.032 0.000 0.191 266 E C 2.025 178.696 176.600 0.119 0.000 0.988 266 E CA 0.763 57.205 56.400 0.071 0.000 0.799 266 E CB -0.148 29.589 29.700 0.060 0.000 0.755 266 E HN 0.143 nan 8.360 nan 0.000 0.447 267 L N -0.028 121.289 121.223 0.155 0.000 2.042 267 L HA -0.208 4.113 4.340 -0.032 0.000 0.210 267 L C 2.418 179.485 176.870 0.328 0.000 1.076 267 L CA 1.048 56.057 54.840 0.281 0.000 0.749 267 L CB -0.493 41.657 42.059 0.151 0.000 0.893 267 L HN 0.169 nan 8.230 nan 0.000 0.432 268 L N -1.397 119.930 121.223 0.172 0.000 2.046 268 L HA -0.234 4.087 4.340 -0.032 0.000 0.208 268 L C 2.617 179.571 176.870 0.141 0.000 1.077 268 L CA 1.377 56.303 54.840 0.144 0.000 0.747 268 L CB -0.455 41.654 42.059 0.084 0.000 0.896 268 L HN 0.300 nan 8.230 nan 0.000 0.432 269 M N -0.503 119.158 119.600 0.102 0.000 2.066 269 M HA -0.241 4.220 4.480 -0.032 0.000 0.259 269 M C 2.303 178.632 176.300 0.048 0.000 1.074 269 M CA 1.792 57.128 55.300 0.060 0.000 1.114 269 M CB -0.606 32.015 32.600 0.036 0.000 1.306 269 M HN 0.198 nan 8.290 nan 0.000 0.411 270 E N 0.248 120.467 120.200 0.033 0.000 2.208 270 E HA -0.232 4.099 4.350 -0.032 0.000 0.202 270 E C 1.009 177.445 176.600 -0.274 0.000 1.014 270 E CA 1.502 57.829 56.400 -0.123 0.000 0.819 270 E CB -0.035 29.571 29.700 -0.157 0.000 0.735 270 E HN 0.473 nan 8.360 nan 0.000 0.469 271 F N -0.998 118.953 119.950 0.002 0.000 2.641 271 F HA 0.316 4.825 4.527 -0.030 0.000 0.302 271 F C 1.329 177.129 175.800 0.000 0.000 1.098 271 F CA 0.450 58.450 58.000 -0.001 0.000 1.318 271 F CB 1.284 40.284 39.000 0.000 0.000 1.035 271 F HN 0.146 nan 8.300 nan 0.000 0.551 272 G N 0.139 109.004 108.800 0.110 0.000 2.132 272 G HA2 -0.247 3.694 3.960 -0.032 0.000 0.234 272 G HA3 -0.247 3.694 3.960 -0.032 0.000 0.234 272 G C 0.858 175.804 174.900 0.076 0.000 0.989 272 G CA 0.476 45.619 45.100 0.071 0.000 0.676 272 G HN 0.212 nan 8.290 nan 0.000 0.522 273 I N -0.442 120.184 120.570 0.094 0.000 3.025 273 I HA 0.371 4.522 4.170 -0.032 0.000 0.236 273 I C 1.792 177.940 176.117 0.052 0.000 1.063 273 I CA 0.654 61.998 61.300 0.072 0.000 1.476 273 I CB -0.980 37.068 38.000 0.080 0.000 1.331 273 I HN 0.401 nan 8.210 nan 0.000 0.457 274 M N 1.354 120.986 119.600 0.054 0.000 2.288 274 M HA 0.187 4.648 4.480 -0.032 0.000 0.334 274 M C -0.056 176.262 176.300 0.029 0.000 1.150 274 M CA -0.249 55.073 55.300 0.037 0.000 1.118 274 M CB 1.576 34.198 32.600 0.037 0.000 1.501 274 M HN 0.070 nan 8.290 nan 0.000 0.462 275 E N 2.196 122.408 120.200 0.020 0.000 2.277 275 E HA 0.365 4.695 4.350 -0.032 0.000 0.274 275 E C -1.383 175.223 176.600 0.011 0.000 1.022 275 E CA -0.656 55.752 56.400 0.013 0.000 0.853 275 E CB 1.250 30.956 29.700 0.009 0.000 1.086 275 E HN 0.510 nan 8.360 nan 0.000 0.397 276 V N 3.571 123.488 119.914 0.006 0.000 2.585 276 V HA 0.013 4.114 4.120 -0.032 0.000 0.296 276 V C 0.418 176.514 176.094 0.004 0.000 1.035 276 V CA -0.118 62.185 62.300 0.004 0.000 1.084 276 V CB 0.691 32.514 31.823 -0.001 0.000 0.953 276 V HN 0.778 nan 8.190 nan 0.000 0.483 277 E N 3.871 124.074 120.200 0.005 0.000 2.463 277 E HA -0.002 4.329 4.350 -0.032 0.000 0.248 277 E C -0.256 176.345 176.600 0.002 0.000 1.106 277 E CA 0.038 56.440 56.400 0.003 0.000 0.946 277 E CB -0.165 29.538 29.700 0.004 0.000 0.971 277 E HN 0.730 nan 8.360 nan 0.000 0.478 278 D N 3.428 123.828 120.400 0.001 0.000 2.363 278 D HA 0.103 4.724 4.640 -0.032 0.000 0.240 278 D C 0.563 176.863 176.300 0.000 0.000 1.236 278 D CA -0.046 53.954 54.000 0.000 0.000 0.927 278 D CB 0.696 41.496 40.800 0.000 0.000 1.150 278 D HN 0.592 nan 8.370 nan 0.000 0.458 279 E N -0.934 119.266 120.200 -0.000 0.000 2.441 279 E HA -0.003 4.328 4.350 -0.032 0.000 0.207 279 E C 1.438 178.038 176.600 -0.000 0.000 0.803 279 E CA 0.325 56.725 56.400 0.000 0.000 1.240 279 E CB -0.034 29.666 29.700 0.000 0.000 1.233 279 E HN 0.305 nan 8.360 nan 0.000 0.590 280 S N 0.639 116.339 115.700 -0.000 0.000 2.402 280 S HA -0.052 4.398 4.470 -0.032 0.000 0.229 280 S C 1.921 176.521 174.600 -0.000 0.000 1.021 280 S CA 0.933 59.133 58.200 -0.000 0.000 0.974 280 S CB -0.426 62.774 63.200 -0.001 0.000 0.800 280 S HN 0.295 nan 8.310 nan 0.000 0.484 281 I N 2.443 123.013 120.570 -0.000 0.000 2.756 281 I HA 0.008 4.158 4.170 -0.032 0.000 0.262 281 I C 1.288 177.405 176.117 -0.000 0.000 1.225 281 I CA 0.175 61.474 61.300 -0.000 0.000 1.472 281 I CB -0.414 37.586 38.000 -0.000 0.000 1.094 281 I HN 0.306 nan 8.210 nan 0.000 0.454 282 V N -0.765 119.148 119.914 -0.000 0.000 3.170 282 V HA 0.710 4.811 4.120 -0.032 0.000 0.309 282 V C 1.278 177.372 176.094 -0.000 0.000 1.071 282 V CA 0.096 62.396 62.300 -0.000 0.000 1.063 282 V CB 0.914 32.737 31.823 -0.000 0.000 1.123 282 V HN 0.502 nan 8.190 nan 0.000 0.464 283 G N 2.088 110.888 108.800 -0.001 0.000 2.855 283 G HA2 -0.321 3.620 3.960 -0.032 0.000 0.231 283 G HA3 -0.321 3.620 3.960 -0.032 0.000 0.231 283 G C 0.596 175.496 174.900 -0.001 0.000 1.242 283 G CA 0.843 45.942 45.100 -0.001 0.000 0.789 283 G HN 0.947 nan 8.290 nan 0.000 0.517 284 K N 2.491 122.891 120.400 -0.001 0.000 2.682 284 K HA 0.382 4.682 4.320 -0.032 0.000 0.189 284 K C 0.937 177.536 176.600 -0.001 0.000 1.062 284 K CA 0.421 56.707 56.287 -0.001 0.000 0.997 284 K CB 0.709 33.209 32.500 -0.000 0.000 1.405 284 K HN 0.644 nan 8.250 nan 0.000 0.588 285 T N -1.366 113.188 114.554 -0.001 0.000 2.595 285 T HA 0.358 4.689 4.350 -0.032 0.000 0.339 285 T C 0.516 175.216 174.700 -0.001 0.000 1.059 285 T CA -0.465 61.635 62.100 -0.001 0.000 1.035 285 T CB 1.014 69.881 68.868 -0.001 0.000 1.003 285 T HN 0.362 nan 8.240 nan 0.000 0.540 286 A N 0.000 122.820 122.820 -0.001 0.000 2.254 286 A HA 0.000 4.301 4.320 -0.032 0.000 0.244 286 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 286 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486