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 1g1m_1_B 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 IVGKTAEEV 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 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 M N -0.369 119.161 119.600 -0.116 0.000 2.240 2 M HA 0.558 5.045 4.480 0.012 0.000 0.317 2 M C -0.019 176.155 176.300 -0.210 0.000 1.087 2 M CA 0.573 55.762 55.300 -0.185 0.000 1.176 2 M CB 0.155 32.694 32.600 -0.101 0.000 1.439 2 M HN 0.358 nan 8.290 nan 0.000 0.452 3 R N 1.703 121.999 120.500 -0.341 0.000 2.343 3 R HA 0.346 4.694 4.340 0.012 0.000 0.320 3 R C -1.177 175.023 176.300 -0.167 0.000 0.956 3 R CA -0.592 55.354 56.100 -0.256 0.000 0.836 3 R CB 1.543 31.630 30.300 -0.354 0.000 1.151 3 R HN 0.684 nan 8.270 nan 0.000 0.450 4 Q N 2.351 122.113 119.800 -0.064 0.000 2.349 4 Q HA 0.292 4.639 4.340 0.012 0.000 0.254 4 Q C -0.824 175.199 176.000 0.038 0.000 0.980 4 Q CA -0.209 55.592 55.803 -0.003 0.000 0.924 4 Q CB 1.163 29.954 28.738 0.088 0.000 1.209 4 Q HN 0.583 nan 8.270 nan 0.000 0.445 5 C N 1.697 120.972 119.300 -0.040 0.000 2.667 5 C HA 0.964 5.432 4.460 0.012 0.000 0.323 5 C C -0.174 174.988 174.990 0.286 0.000 1.214 5 C CA -0.864 58.210 59.018 0.093 0.000 1.721 5 C CB 1.344 29.082 27.740 -0.004 0.000 2.275 5 C HN 0.829 nan 8.230 nan 0.000 0.491 6 A N 1.972 125.035 122.820 0.405 0.000 2.374 6 A HA 0.795 5.122 4.320 0.012 0.000 0.305 6 A C -1.040 176.818 177.584 0.458 0.000 1.053 6 A CA -0.273 52.025 52.037 0.434 0.000 0.726 6 A CB 0.558 19.817 19.000 0.431 0.000 1.229 6 A HN 0.712 nan 8.150 nan 0.000 0.431 7 I N 2.733 123.514 120.570 0.353 0.000 2.312 7 I HA 0.314 4.491 4.170 0.012 0.000 0.290 7 I C -0.941 175.270 176.117 0.157 0.000 1.008 7 I CA -0.199 61.270 61.300 0.282 0.000 1.226 7 I CB 0.063 38.155 38.000 0.152 0.000 1.371 7 I HN 0.602 nan 8.210 nan 0.000 0.468 8 Y N 3.506 123.877 120.300 0.118 0.000 2.487 8 Y HA 0.791 5.347 4.550 0.010 0.000 0.337 8 Y C 0.767 176.687 175.900 0.034 0.000 1.076 8 Y CA -0.282 57.856 58.100 0.064 0.000 1.115 8 Y CB 2.437 40.928 38.460 0.053 0.000 1.235 8 Y HN 0.700 nan 8.280 nan 0.000 0.468 9 G N 1.665 110.560 108.800 0.159 0.000 2.340 9 G HA2 0.324 4.291 3.960 0.012 0.000 0.298 9 G HA3 0.324 4.291 3.960 0.012 0.000 0.298 9 G C -1.909 172.997 174.900 0.011 0.000 1.498 9 G CA -1.344 43.801 45.100 0.074 0.000 0.847 9 G HN 0.622 nan 8.290 nan 0.000 0.594 10 K N -0.385 120.013 120.400 -0.002 0.000 2.102 10 K HA 0.716 5.043 4.320 0.012 0.000 0.244 10 K C 0.772 177.351 176.600 -0.034 0.000 1.021 10 K CA -0.008 56.260 56.287 -0.031 0.000 0.913 10 K CB 0.939 33.431 32.500 -0.014 0.000 1.062 10 K HN 0.854 nan 8.250 nan 0.000 0.485 11 G N -1.595 107.178 108.800 -0.045 0.000 2.547 11 G HA2 0.402 4.370 3.960 0.012 0.000 0.291 11 G HA3 0.402 4.370 3.960 0.012 0.000 0.291 11 G C 0.629 175.515 174.900 -0.023 0.000 1.211 11 G CA -0.607 44.470 45.100 -0.038 0.000 0.950 11 G HN 1.110 nan 8.290 nan 0.000 0.504 12 G N -1.264 107.523 108.800 -0.022 0.000 2.162 12 G HA2 -0.256 3.711 3.960 0.012 0.000 0.260 12 G HA3 -0.256 3.711 3.960 0.012 0.000 0.260 12 G C 0.769 175.659 174.900 -0.017 0.000 0.976 12 G CA 0.996 46.086 45.100 -0.017 0.000 0.655 12 G HN 1.717 nan 8.290 nan 0.000 0.533 13 I N -4.032 116.526 120.570 -0.020 0.000 3.817 13 I HA 0.606 4.784 4.170 0.012 0.000 0.325 13 I C 1.336 177.434 176.117 -0.030 0.000 1.550 13 I CA 0.217 61.504 61.300 -0.022 0.000 1.100 13 I CB 0.488 38.479 38.000 -0.015 0.000 1.216 13 I HN 1.091 nan 8.210 nan 0.000 0.481 14 G N 2.555 111.335 108.800 -0.033 0.000 2.176 14 G HA2 -0.354 3.613 3.960 0.012 0.000 0.252 14 G HA3 -0.354 3.613 3.960 0.012 0.000 0.252 14 G C 0.915 175.788 174.900 -0.044 0.000 1.024 14 G CA 0.789 45.865 45.100 -0.040 0.000 0.755 14 G HN 0.625 nan 8.290 nan 0.000 0.507 15 K N 0.193 120.570 120.400 -0.039 0.000 2.026 15 K HA -0.070 4.258 4.320 0.012 0.000 0.208 15 K C 2.599 179.163 176.600 -0.059 0.000 1.048 15 K CA 1.857 58.121 56.287 -0.038 0.000 0.929 15 K CB -0.338 32.147 32.500 -0.025 0.000 0.713 15 K HN 0.353 nan 8.250 nan 0.000 0.439 16 S N 0.237 115.901 115.700 -0.060 0.000 2.382 16 S HA -0.118 4.359 4.470 0.012 0.000 0.228 16 S C 1.875 176.412 174.600 -0.106 0.000 1.027 16 S CA 1.779 59.934 58.200 -0.074 0.000 0.991 16 S CB -0.355 62.810 63.200 -0.059 0.000 0.823 16 S HN 0.453 nan 8.310 nan 0.000 0.469 17 T N 1.883 116.376 114.554 -0.101 0.000 2.674 17 T HA -0.090 4.268 4.350 0.012 0.000 0.265 17 T C 2.091 176.675 174.700 -0.192 0.000 1.039 17 T CA 1.747 63.767 62.100 -0.132 0.000 1.150 17 T CB -0.735 68.077 68.868 -0.093 0.000 0.864 17 T HN 0.411 nan 8.240 nan 0.000 0.427 18 T N 1.767 116.241 114.554 -0.134 0.000 2.803 18 T HA -0.113 4.245 4.350 0.012 0.000 0.269 18 T C 2.212 176.769 174.700 -0.237 0.000 1.052 18 T CA 1.560 63.579 62.100 -0.136 0.000 1.136 18 T CB -0.597 68.252 68.868 -0.032 0.000 0.864 18 T HN 0.409 nan 8.240 nan 0.000 0.467 19 T N 2.119 116.546 114.554 -0.212 0.000 2.701 19 T HA -0.100 4.258 4.350 0.012 0.000 0.263 19 T C 2.167 176.670 174.700 -0.328 0.000 1.040 19 T CA 1.105 63.040 62.100 -0.274 0.000 1.147 19 T CB -0.276 68.481 68.868 -0.185 0.000 0.865 19 T HN 0.467 nan 8.240 nan 0.000 0.426 20 Q N 0.726 120.367 119.800 -0.265 0.000 2.084 20 Q HA -0.081 4.267 4.340 0.012 0.000 0.202 20 Q C 2.454 178.251 176.000 -0.339 0.000 0.978 20 Q CA 0.987 56.638 55.803 -0.253 0.000 0.844 20 Q CB -0.171 28.451 28.738 -0.194 0.000 0.898 20 Q HN 0.465 nan 8.270 nan 0.000 0.426 21 N N 0.764 119.170 118.700 -0.490 0.000 2.084 21 N HA -0.153 4.595 4.740 0.012 0.000 0.190 21 N C 1.913 177.079 175.510 -0.573 0.000 1.030 21 N CA 0.940 53.546 53.050 -0.740 0.000 0.849 21 N CB -0.194 37.328 38.487 -1.608 0.000 1.012 21 N HN 0.161 nan 8.380 nan 0.000 0.423 22 L N 1.535 122.462 121.223 -0.493 0.000 2.012 22 L HA -0.108 4.240 4.340 0.012 0.000 0.210 22 L C 2.048 178.703 176.870 -0.358 0.000 1.073 22 L CA 1.541 56.164 54.840 -0.363 0.000 0.748 22 L CB -0.870 40.934 42.059 -0.425 0.000 0.891 22 L HN -0.110 nan 8.230 nan 0.000 0.431 23 V N 0.339 120.025 119.914 -0.381 0.000 2.515 23 V HA -0.216 3.911 4.120 0.012 0.000 0.250 23 V C 2.837 178.864 176.094 -0.111 0.000 1.058 23 V CA 1.398 63.548 62.300 -0.249 0.000 1.064 23 V CB -1.410 30.302 31.823 -0.185 0.000 0.675 23 V HN 0.661 nan 8.190 nan 0.000 0.461 24 A N 0.245 122.986 122.820 -0.132 0.000 1.873 24 A HA -0.064 4.263 4.320 0.012 0.000 0.215 24 A C 2.467 180.075 177.584 0.040 0.000 1.186 24 A CA 1.880 53.900 52.037 -0.027 0.000 0.616 24 A CB -0.848 18.020 19.000 -0.220 0.000 0.823 24 A HN 0.538 nan 8.150 nan 0.000 0.442 25 A N -0.281 122.510 122.820 -0.048 0.000 1.908 25 A HA -0.101 4.226 4.320 0.012 0.000 0.218 25 A C 2.187 179.768 177.584 -0.004 0.000 1.181 25 A CA 1.619 53.652 52.037 -0.006 0.000 0.627 25 A CB -0.668 18.320 19.000 -0.019 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.445 26 L N -0.906 120.286 121.223 -0.053 0.000 2.046 26 L HA -0.217 4.130 4.340 0.012 0.000 0.208 26 L C 3.117 180.000 176.870 0.022 0.000 1.077 26 L CA 1.134 55.942 54.840 -0.053 0.000 0.747 26 L CB -0.498 41.475 42.059 -0.143 0.000 0.896 26 L HN 0.450 nan 8.230 nan 0.000 0.432 27 A N -0.482 122.367 122.820 0.048 0.000 1.877 27 A HA -0.269 4.058 4.320 0.012 0.000 0.216 27 A C 2.269 179.881 177.584 0.047 0.000 1.186 27 A CA 1.824 53.896 52.037 0.058 0.000 0.620 27 A CB -0.592 18.451 19.000 0.072 0.000 0.822 27 A HN 0.464 nan 8.150 nan 0.000 0.443 28 E N -0.498 119.758 120.200 0.092 0.000 2.130 28 E HA -0.215 4.143 4.350 0.012 0.000 0.196 28 E C 1.855 178.483 176.600 0.047 0.000 0.998 28 E CA 1.484 57.935 56.400 0.085 0.000 0.806 28 E CB -0.194 29.588 29.700 0.137 0.000 0.738 28 E HN 0.695 nan 8.360 nan 0.000 0.459 29 M N -1.133 118.493 119.600 0.043 0.000 2.630 29 M HA 0.038 4.525 4.480 0.012 0.000 0.254 29 M C 1.075 177.400 176.300 0.041 0.000 1.092 29 M CA 1.006 56.328 55.300 0.037 0.000 1.087 29 M CB 0.670 33.290 32.600 0.034 0.000 1.453 29 M HN 0.304 nan 8.290 nan 0.000 0.509 30 G N 1.143 109.966 108.800 0.040 0.000 2.181 30 G HA2 -0.155 3.812 3.960 0.012 0.000 0.152 30 G HA3 -0.155 3.812 3.960 0.012 0.000 0.152 30 G C -0.552 174.384 174.900 0.060 0.000 1.026 30 G CA -0.555 44.567 45.100 0.037 0.000 0.699 30 G HN 0.299 nan 8.290 nan 0.000 0.497 31 K N 0.066 120.515 120.400 0.081 0.000 2.207 31 K HA 0.685 5.012 4.320 0.012 0.000 0.255 31 K C -0.055 176.611 176.600 0.111 0.000 0.941 31 K CA -0.660 55.707 56.287 0.134 0.000 0.825 31 K CB 1.311 33.950 32.500 0.231 0.000 1.119 31 K HN 0.093 nan 8.250 nan 0.000 0.430 32 K N 1.368 121.832 120.400 0.107 0.000 2.248 32 K HA 0.444 4.772 4.320 0.012 0.000 0.281 32 K C -1.029 175.643 176.600 0.120 0.000 1.054 32 K CA -0.420 55.911 56.287 0.074 0.000 0.903 32 K CB 1.104 33.625 32.500 0.035 0.000 1.077 32 K HN 0.202 nan 8.250 nan 0.000 0.474 33 V N 4.012 123.992 119.914 0.110 0.000 2.735 33 V HA 0.476 4.603 4.120 0.012 0.000 0.310 33 V C -0.736 175.401 176.094 0.073 0.000 1.061 33 V CA -0.978 61.409 62.300 0.146 0.000 0.913 33 V CB 1.927 33.873 31.823 0.206 0.000 1.005 33 V HN 0.785 nan 8.190 nan 0.000 0.428 34 M N 5.087 124.714 119.600 0.045 0.000 2.311 34 M HA 0.653 5.141 4.480 0.012 0.000 0.325 34 M C -1.739 174.555 176.300 -0.010 0.000 1.061 34 M CA -0.395 54.893 55.300 -0.021 0.000 0.957 34 M CB 1.474 34.007 32.600 -0.111 0.000 1.646 34 M HN 0.572 nan 8.290 nan 0.000 0.434 35 I N 6.028 126.597 120.570 -0.001 0.000 2.339 35 I HA 0.345 4.522 4.170 0.012 0.000 0.290 35 I C -0.630 175.483 176.117 -0.007 0.000 0.994 35 I CA -1.031 60.278 61.300 0.015 0.000 1.191 35 I CB 1.588 39.600 38.000 0.021 0.000 1.343 35 I HN 0.508 nan 8.210 nan 0.000 0.458 36 V N 3.421 123.331 119.914 -0.008 0.000 2.313 36 V HA 0.575 4.703 4.120 0.012 0.000 0.278 36 V C 0.606 176.791 176.094 0.151 0.000 1.017 36 V CA -0.691 61.663 62.300 0.090 0.000 0.823 36 V CB 0.635 32.566 31.823 0.180 0.000 1.010 36 V HN 0.822 nan 8.190 nan 0.000 0.443 37 G N 2.192 111.050 108.800 0.096 0.000 2.378 37 G HA2 0.384 4.351 3.960 0.012 0.000 0.255 37 G HA3 0.384 4.351 3.960 0.012 0.000 0.255 37 G C 0.209 175.166 174.900 0.095 0.000 1.270 37 G CA -0.089 45.056 45.100 0.076 0.000 0.876 37 G HN 0.937 nan 8.290 nan 0.000 0.521 38 C N 2.174 121.527 119.300 0.087 0.000 3.359 38 C HA 0.269 4.736 4.460 0.012 0.000 0.258 38 C C 0.100 175.163 174.990 0.121 0.000 1.840 38 C CA -0.861 58.213 59.018 0.092 0.000 1.746 38 C CB -0.597 27.191 27.740 0.081 0.000 3.306 38 C HN 0.723 nan 8.230 nan 0.000 0.485 39 D N 1.374 121.824 120.400 0.083 0.000 2.414 39 D HA 0.261 4.908 4.640 0.012 0.000 0.232 39 D C -1.717 174.632 176.300 0.081 0.000 1.070 39 D CA -1.345 52.701 54.000 0.076 0.000 0.839 39 D CB 2.009 42.810 40.800 0.002 0.000 1.079 39 D HN -0.047 nan 8.370 nan 0.000 0.521 40 P HA -0.144 nan 4.420 nan 0.000 0.218 40 P C 1.100 178.431 177.300 0.052 0.000 1.146 40 P CA 1.085 64.244 63.100 0.099 0.000 0.813 40 P CB 0.508 32.299 31.700 0.152 0.000 0.778 41 K N -1.351 119.070 120.400 0.034 0.000 2.099 41 K HA 0.241 4.568 4.320 0.012 0.000 0.203 41 K C 0.929 177.528 176.600 -0.001 0.000 1.047 41 K CA 0.715 57.008 56.287 0.010 0.000 0.963 41 K CB 0.123 32.618 32.500 -0.008 0.000 0.759 41 K HN -0.004 nan 8.250 nan 0.000 0.451 42 A N 2.196 125.011 122.820 -0.007 0.000 2.411 42 A HA 0.236 4.564 4.320 0.012 0.000 0.285 42 A C -1.177 176.398 177.584 -0.015 0.000 1.129 42 A CA -0.716 51.313 52.037 -0.014 0.000 0.736 42 A CB 0.634 19.621 19.000 -0.022 0.000 1.186 42 A HN 0.083 nan 8.150 nan 0.000 0.445 43 D N 2.998 123.390 120.400 -0.013 0.000 4.265 43 D HA -0.073 4.575 4.640 0.012 0.000 0.234 43 D C 0.844 177.131 176.300 -0.022 0.000 1.386 43 D CA 1.441 55.433 54.000 -0.013 0.000 0.885 43 D CB 0.269 41.061 40.800 -0.014 0.000 1.239 43 D HN 0.560 nan 8.370 nan 0.000 0.681 44 S N 0.679 116.369 115.700 -0.018 0.000 2.677 44 S HA 0.127 4.605 4.470 0.012 0.000 0.246 44 S C 1.102 175.683 174.600 -0.032 0.000 1.005 44 S CA -0.526 57.657 58.200 -0.028 0.000 1.062 44 S CB 0.901 64.090 63.200 -0.018 0.000 0.778 44 S HN 0.345 nan 8.310 nan 0.000 0.461 45 T N 1.420 115.956 114.554 -0.030 0.000 3.073 45 T HA 0.098 4.455 4.350 0.012 0.000 0.264 45 T C 1.892 176.570 174.700 -0.035 0.000 0.893 45 T CA -0.236 61.845 62.100 -0.032 0.000 0.863 45 T CB 0.204 69.060 68.868 -0.020 0.000 1.247 45 T HN 0.411 nan 8.240 nan 0.000 0.546 46 R N 2.330 122.814 120.500 -0.027 0.000 2.139 46 R HA 0.010 4.358 4.340 0.012 0.000 0.243 46 R C 1.593 177.886 176.300 -0.011 0.000 1.145 46 R CA 1.520 57.611 56.100 -0.015 0.000 0.976 46 R CB -1.287 29.008 30.300 -0.009 0.000 0.866 46 R HN 0.400 nan 8.270 nan 0.000 0.449 47 L N 0.276 121.479 121.223 -0.033 0.000 2.395 47 L HA 0.012 4.359 4.340 0.012 0.000 0.218 47 L C 1.933 178.770 176.870 -0.056 0.000 1.130 47 L CA 0.241 55.060 54.840 -0.034 0.000 0.826 47 L CB -0.205 41.805 42.059 -0.082 0.000 0.941 47 L HN 0.056 nan 8.230 nan 0.000 0.451 48 I N -0.302 120.221 120.570 -0.078 0.000 3.427 48 I HA -0.027 4.151 4.170 0.012 0.000 0.288 48 I C 1.684 177.698 176.117 -0.172 0.000 1.249 48 I CA 1.151 62.398 61.300 -0.089 0.000 1.421 48 I CB -0.044 37.925 38.000 -0.052 0.000 1.086 48 I HN 0.233 nan 8.210 nan 0.000 0.448 49 L N -1.422 119.692 121.223 -0.181 0.000 2.966 49 L HA 0.268 4.616 4.340 0.012 0.000 0.262 49 L C 0.431 177.192 176.870 -0.182 0.000 1.165 49 L CA -0.055 54.649 54.840 -0.227 0.000 0.978 49 L CB -0.240 41.764 42.059 -0.090 0.000 1.337 49 L HN 0.253 nan 8.230 nan 0.000 0.563 50 H N -0.816 118.259 119.070 0.008 0.000 3.179 50 H HA -0.157 4.407 4.556 0.012 0.000 0.250 50 H C 0.545 175.875 175.328 0.002 0.000 1.142 50 H CA 0.163 56.215 56.048 0.006 0.000 1.165 50 H CB -1.430 28.343 29.762 0.018 0.000 1.253 50 H HN 0.515 nan 8.280 nan 0.000 0.325 51 S N 0.142 115.889 115.700 0.079 0.000 2.610 51 S HA 0.324 4.801 4.470 0.012 0.000 0.273 51 S C 1.130 175.748 174.600 0.030 0.000 1.274 51 S CA -0.843 57.384 58.200 0.044 0.000 1.023 51 S CB 2.522 65.732 63.200 0.016 0.000 0.962 51 S HN 0.299 nan 8.310 nan 0.000 0.523 52 K N 0.465 120.878 120.400 0.022 0.000 2.314 52 K HA 0.331 4.659 4.320 0.012 0.000 0.198 52 K C 0.172 176.775 176.600 0.006 0.000 1.045 52 K CA 0.741 57.036 56.287 0.013 0.000 0.988 52 K CB 0.281 32.787 32.500 0.011 0.000 0.783 52 K HN 0.813 nan 8.250 nan 0.000 0.484 53 A N 1.403 124.226 122.820 0.005 0.000 2.498 53 A HA 0.088 4.416 4.320 0.012 0.000 0.305 53 A C -1.531 176.052 177.584 -0.002 0.000 1.031 53 A CA -0.748 51.289 52.037 -0.000 0.000 0.998 53 A CB 0.606 19.605 19.000 -0.001 0.000 1.429 53 A HN 0.107 nan 8.150 nan 0.000 0.387 54 Q N 2.173 121.970 119.800 -0.005 0.000 2.286 54 Q HA 0.279 4.626 4.340 0.012 0.000 0.257 54 Q C -0.343 175.650 176.000 -0.012 0.000 0.941 54 Q CA -0.668 55.130 55.803 -0.008 0.000 0.912 54 Q CB 0.534 29.266 28.738 -0.011 0.000 1.192 54 Q HN 0.717 nan 8.270 nan 0.000 0.410 55 N N 2.597 121.288 118.700 -0.014 0.000 2.454 55 N HA 0.016 4.764 4.740 0.012 0.000 0.260 55 N C -0.374 175.117 175.510 -0.031 0.000 1.218 55 N CA 0.327 53.364 53.050 -0.021 0.000 0.904 55 N CB 0.934 39.408 38.487 -0.022 0.000 1.065 55 N HN 0.645 nan 8.380 nan 0.000 0.462 56 T N -1.445 113.088 114.554 -0.035 0.000 2.918 56 T HA 0.400 4.757 4.350 0.012 0.000 0.283 56 T C 1.741 176.392 174.700 -0.081 0.000 1.001 56 T CA -0.787 61.285 62.100 -0.047 0.000 1.041 56 T CB 0.630 69.478 68.868 -0.033 0.000 1.028 56 T HN 0.358 nan 8.240 nan 0.000 0.511 57 I N 0.539 121.041 120.570 -0.114 0.000 2.286 57 I HA -0.127 4.051 4.170 0.012 0.000 0.248 57 I C 2.458 178.489 176.117 -0.145 0.000 1.115 57 I CA 1.186 62.369 61.300 -0.195 0.000 1.392 57 I CB -0.321 37.528 38.000 -0.252 0.000 1.065 57 I HN 0.603 nan 8.210 nan 0.000 0.418 58 M N 0.666 120.211 119.600 -0.092 0.000 2.132 58 M HA -0.208 4.280 4.480 0.012 0.000 0.263 58 M C 2.220 178.487 176.300 -0.054 0.000 1.065 58 M CA 1.779 57.039 55.300 -0.066 0.000 1.122 58 M CB -0.426 32.147 32.600 -0.044 0.000 1.365 58 M HN 0.287 nan 8.290 nan 0.000 0.411 59 E N -1.529 118.642 120.200 -0.049 0.000 2.158 59 E HA -0.180 4.178 4.350 0.012 0.000 0.191 59 E C 1.738 178.312 176.600 -0.043 0.000 0.982 59 E CA 0.983 57.361 56.400 -0.037 0.000 0.823 59 E CB -0.550 29.134 29.700 -0.028 0.000 0.766 59 E HN 0.339 nan 8.360 nan 0.000 0.468 60 M N 0.719 120.282 119.600 -0.061 0.000 2.700 60 M HA 0.069 4.556 4.480 0.012 0.000 0.249 60 M C 1.492 177.753 176.300 -0.065 0.000 1.082 60 M CA 0.790 56.051 55.300 -0.064 0.000 1.077 60 M CB 0.238 32.783 32.600 -0.092 0.000 1.477 60 M HN 0.375 nan 8.290 nan 0.000 0.529 61 A N -1.275 121.507 122.820 -0.063 0.000 1.993 61 A HA 0.532 4.859 4.320 0.012 0.000 0.202 61 A C 1.701 179.267 177.584 -0.030 0.000 1.461 61 A CA 0.375 52.382 52.037 -0.050 0.000 0.824 61 A CB -0.693 18.269 19.000 -0.062 0.000 1.024 61 A HN 0.312 nan 8.150 nan 0.000 0.507 62 A N -0.640 122.163 122.820 -0.029 0.000 2.150 62 A HA 0.345 4.672 4.320 0.012 0.000 0.220 62 A C 0.962 178.537 177.584 -0.016 0.000 1.356 62 A CA 1.642 53.667 52.037 -0.020 0.000 1.145 62 A CB -0.479 18.510 19.000 -0.019 0.000 0.826 62 A HN 0.496 nan 8.150 nan 0.000 0.524 63 E N -2.145 118.046 120.200 -0.016 0.000 2.597 63 E HA 0.218 4.576 4.350 0.012 0.000 0.256 63 E C 0.770 177.364 176.600 -0.009 0.000 1.120 63 E CA 0.630 57.023 56.400 -0.012 0.000 1.824 63 E CB -0.396 29.296 29.700 -0.013 0.000 3.035 63 E HN 0.308 nan 8.360 nan 0.000 1.045 64 A N 0.961 123.773 122.820 -0.013 0.000 3.118 64 A HA 0.559 4.887 4.320 0.012 0.000 0.256 64 A C 1.102 178.685 177.584 -0.001 0.000 1.667 64 A CA 0.431 52.464 52.037 -0.007 0.000 1.338 64 A CB -1.577 17.417 19.000 -0.009 0.000 1.127 64 A HN 0.697 nan 8.150 nan 0.000 0.634 65 G N 0.985 109.786 108.800 0.001 0.000 2.321 65 G HA2 -0.138 3.829 3.960 0.012 0.000 0.287 65 G HA3 -0.138 3.829 3.960 0.012 0.000 0.287 65 G C 0.553 175.458 174.900 0.009 0.000 1.018 65 G CA 0.724 45.827 45.100 0.006 0.000 0.855 65 G HN 1.861 nan 8.290 nan 0.000 0.507 66 T N -3.593 110.962 114.554 0.001 0.000 0.541 66 T HA -0.221 4.136 4.350 0.012 0.000 0.774 66 T C 1.698 176.408 174.700 0.017 0.000 0.992 66 T CA 0.715 62.818 62.100 0.004 0.000 4.077 66 T CB -0.875 67.999 68.868 0.010 0.000 2.303 66 T HN 1.300 nan 8.240 nan 0.000 0.398 67 V N 1.120 121.047 119.914 0.022 0.000 2.218 67 V HA -0.308 3.819 4.120 0.012 0.000 0.251 67 V C 2.454 178.640 176.094 0.153 0.000 1.057 67 V CA 2.864 65.203 62.300 0.065 0.000 1.022 67 V CB -0.941 30.941 31.823 0.097 0.000 0.645 67 V HN 1.046 nan 8.190 nan 0.000 0.451 68 E N 0.075 120.352 120.200 0.129 0.000 2.352 68 E HA -0.308 4.050 4.350 0.012 0.000 0.203 68 E C 1.144 177.810 176.600 0.109 0.000 1.024 68 E CA 1.446 57.918 56.400 0.120 0.000 0.842 68 E CB -0.195 29.545 29.700 0.067 0.000 0.753 68 E HN 0.649 nan 8.360 nan 0.000 0.508 69 D N -0.025 120.432 120.400 0.095 0.000 2.587 69 D HA 0.108 4.755 4.640 0.012 0.000 0.233 69 D C -0.968 175.389 176.300 0.095 0.000 1.213 69 D CA -0.099 53.946 54.000 0.076 0.000 0.827 69 D CB 0.135 40.962 40.800 0.045 0.000 1.006 69 D HN 0.062 nan 8.370 nan 0.000 0.490 70 L N 1.089 122.415 121.223 0.173 0.000 2.325 70 L HA 0.382 4.730 4.340 0.012 0.000 0.278 70 L C 0.102 177.137 176.870 0.275 0.000 1.023 70 L CA -0.405 54.556 54.840 0.201 0.000 0.811 70 L CB 1.825 43.982 42.059 0.163 0.000 1.249 70 L HN -0.088 nan 8.230 nan 0.000 0.431 71 E N 3.414 123.731 120.200 0.196 0.000 2.113 71 E HA 0.090 4.448 4.350 0.012 0.000 0.273 71 E C 0.842 177.565 176.600 0.205 0.000 0.924 71 E CA -0.624 55.872 56.400 0.159 0.000 0.764 71 E CB 1.998 31.746 29.700 0.081 0.000 1.104 71 E HN 0.484 nan 8.360 nan 0.000 0.406 72 L N 3.587 124.939 121.223 0.215 0.000 2.113 72 L HA -0.316 4.032 4.340 0.012 0.000 0.221 72 L C 1.567 178.516 176.870 0.131 0.000 1.084 72 L CA 2.042 57.009 54.840 0.211 0.000 0.787 72 L CB -0.031 42.059 42.059 0.053 0.000 0.893 72 L HN 0.398 nan 8.230 nan 0.000 0.440 73 E N -0.529 119.716 120.200 0.076 0.000 2.268 73 E HA -0.168 4.190 4.350 0.012 0.000 0.195 73 E C 1.775 178.400 176.600 0.041 0.000 0.995 73 E CA 1.172 57.599 56.400 0.044 0.000 0.836 73 E CB -0.426 29.290 29.700 0.027 0.000 0.763 73 E HN 0.649 nan 8.360 nan 0.000 0.491 74 D N -0.342 120.090 120.400 0.053 0.000 2.323 74 D HA -0.024 4.624 4.640 0.012 0.000 0.209 74 D C 1.740 178.048 176.300 0.014 0.000 0.973 74 D CA 0.245 54.263 54.000 0.029 0.000 0.874 74 D CB 0.477 41.293 40.800 0.028 0.000 0.930 74 D HN 0.015 nan 8.370 nan 0.000 0.521 75 V N 0.142 120.076 119.914 0.034 0.000 2.599 75 V HA 0.141 4.269 4.120 0.012 0.000 0.237 75 V C 1.023 177.129 176.094 0.020 0.000 1.081 75 V CA -0.065 62.238 62.300 0.004 0.000 1.107 75 V CB 0.306 32.124 31.823 -0.007 0.000 0.808 75 V HN 0.084 nan 8.190 nan 0.000 0.486 76 L N 2.204 123.456 121.223 0.047 0.000 2.360 76 L HA 0.335 4.682 4.340 0.012 0.000 0.276 76 L C -0.103 176.770 176.870 0.005 0.000 1.121 76 L CA 0.301 55.153 54.840 0.020 0.000 0.845 76 L CB 0.309 42.379 42.059 0.018 0.000 1.143 76 L HN 0.119 nan 8.230 nan 0.000 0.452 77 K N 5.018 125.414 120.400 -0.008 0.000 2.578 77 K HA 0.505 4.832 4.320 0.012 0.000 0.250 77 K C -1.038 175.548 176.600 -0.023 0.000 0.955 77 K CA -0.547 55.732 56.287 -0.013 0.000 0.825 77 K CB 1.809 34.301 32.500 -0.013 0.000 1.151 77 K HN 0.717 nan 8.250 nan 0.000 0.432 78 A N 2.518 125.323 122.820 -0.026 0.000 2.351 78 A HA 0.720 5.047 4.320 0.012 0.000 0.257 78 A C 0.330 177.889 177.584 -0.042 0.000 1.087 78 A CA 0.292 52.310 52.037 -0.032 0.000 0.798 78 A CB 0.841 19.822 19.000 -0.032 0.000 1.033 78 A HN 0.845 nan 8.150 nan 0.000 0.488 79 G N -1.211 107.562 108.800 -0.045 0.000 3.085 79 G HA2 0.443 4.410 3.960 0.012 0.000 0.264 79 G HA3 0.443 4.410 3.960 0.012 0.000 0.264 79 G C -0.580 174.298 174.900 -0.036 0.000 1.206 79 G CA -0.515 44.548 45.100 -0.062 0.000 0.809 79 G HN 0.926 nan 8.290 nan 0.000 0.592 80 Y N 1.133 121.354 120.300 -0.133 0.000 3.059 80 Y HA 0.202 4.759 4.550 0.012 0.000 0.343 80 Y C 1.560 177.431 175.900 -0.048 0.000 1.273 80 Y CA 1.963 60.018 58.100 -0.075 0.000 1.572 80 Y CB 0.343 38.764 38.460 -0.066 0.000 1.228 80 Y HN 1.663 nan 8.280 nan 0.000 0.610 81 G N 3.173 111.469 108.800 -0.839 0.000 2.180 81 G HA2 -0.195 3.772 3.960 0.012 0.000 0.263 81 G HA3 -0.195 3.772 3.960 0.012 0.000 0.263 81 G C 1.022 175.802 174.900 -0.199 0.000 0.989 81 G CA 0.883 45.675 45.100 -0.514 0.000 0.692 81 G HN 2.264 nan 8.290 nan 0.000 0.526 82 G N -2.185 106.521 108.800 -0.158 0.000 2.225 82 G HA2 -0.041 3.927 3.960 0.012 0.000 0.267 82 G HA3 -0.041 3.927 3.960 0.012 0.000 0.267 82 G C 0.446 175.319 174.900 -0.045 0.000 1.024 82 G CA 0.584 45.634 45.100 -0.084 0.000 0.784 82 G HN 1.659 nan 8.290 nan 0.000 0.507 83 V N 0.284 120.184 119.914 -0.024 0.000 2.479 83 V HA 0.254 4.381 4.120 0.012 0.000 0.281 83 V C 0.945 177.034 176.094 -0.008 0.000 1.031 83 V CA 0.048 62.352 62.300 0.006 0.000 1.038 83 V CB 0.962 32.809 31.823 0.040 0.000 0.981 83 V HN 0.394 nan 8.190 nan 0.000 0.478 84 K N 3.681 124.073 120.400 -0.013 0.000 2.270 84 K HA 0.440 4.767 4.320 0.012 0.000 0.276 84 K C -0.429 176.158 176.600 -0.023 0.000 1.023 84 K CA 0.022 56.293 56.287 -0.026 0.000 0.955 84 K CB 0.619 33.093 32.500 -0.043 0.000 0.975 84 K HN 0.732 nan 8.250 nan 0.000 0.471 85 C N 1.610 120.896 119.300 -0.023 0.000 2.667 85 C HA 0.802 5.270 4.460 0.012 0.000 0.323 85 C C -0.766 174.216 174.990 -0.012 0.000 1.214 85 C CA -0.778 58.230 59.018 -0.018 0.000 1.721 85 C CB 1.472 29.200 27.740 -0.020 0.000 2.275 85 C HN 0.494 nan 8.230 nan 0.000 0.491 86 V N 1.591 121.503 119.914 -0.002 0.000 2.924 86 V HA 0.459 4.587 4.120 0.012 0.000 0.300 86 V C -1.318 174.787 176.094 0.019 0.000 1.227 86 V CA -0.293 62.012 62.300 0.009 0.000 0.954 86 V CB 2.037 33.875 31.823 0.025 0.000 1.055 86 V HN 0.837 nan 8.190 nan 0.000 0.429 87 E N 1.534 121.739 120.200 0.007 0.000 2.182 87 E HA 0.536 4.894 4.350 0.012 0.000 0.258 87 E C 0.625 177.226 176.600 0.002 0.000 0.879 87 E CA -0.082 56.324 56.400 0.011 0.000 0.754 87 E CB 1.995 31.695 29.700 -0.001 0.000 1.162 87 E HN 0.553 nan 8.360 nan 0.000 0.419 88 S N 2.705 118.420 115.700 0.024 0.000 2.370 88 S HA 0.097 4.574 4.470 0.012 0.000 0.226 88 S C 0.738 175.330 174.600 -0.014 0.000 1.033 88 S CA 1.072 59.277 58.200 0.008 0.000 1.011 88 S CB -0.571 62.647 63.200 0.031 0.000 0.852 88 S HN 0.934 nan 8.310 nan 0.000 0.457 89 G N -0.022 108.778 108.800 0.000 0.000 2.895 89 G HA2 0.221 4.189 3.960 0.012 0.000 0.686 89 G HA3 0.221 4.189 3.960 0.012 0.000 0.686 89 G C -0.111 174.792 174.900 0.004 0.000 1.108 89 G CA -0.698 44.400 45.100 -0.004 0.000 0.761 89 G HN 0.648 nan 8.290 nan 0.000 0.611 90 G N 1.376 110.186 108.800 0.017 0.000 2.588 90 G HA2 0.779 4.746 3.960 0.012 0.000 0.281 90 G HA3 0.779 4.746 3.960 0.012 0.000 0.281 90 G C -2.063 172.837 174.900 0.001 0.000 1.236 90 G CA -0.794 44.322 45.100 0.027 0.000 0.969 90 G HN 0.690 nan 8.290 nan 0.000 0.504 91 P HA 0.168 nan 4.420 nan 0.000 0.271 91 P C -0.379 176.917 177.300 -0.006 0.000 1.218 91 P CA -0.157 62.931 63.100 -0.020 0.000 0.780 91 P CB 0.608 32.289 31.700 -0.032 0.000 0.901 92 E N 3.591 123.784 120.200 -0.011 0.000 2.415 92 E HA 0.040 4.398 4.350 0.012 0.000 0.260 92 E C -1.967 174.633 176.600 0.000 0.000 1.016 92 E CA -1.372 55.025 56.400 -0.006 0.000 0.924 92 E CB -0.617 29.078 29.700 -0.008 0.000 0.961 92 E HN 0.333 nan 8.360 nan 0.000 0.459 93 P HA -0.139 nan 4.420 nan 0.000 0.261 93 P C 0.822 178.127 177.300 0.008 0.000 1.165 93 P CA 1.274 64.381 63.100 0.011 0.000 0.759 93 P CB 0.435 32.142 31.700 0.012 0.000 0.772 94 G N 1.362 110.168 108.800 0.011 0.000 2.245 94 G HA2 -0.300 3.667 3.960 0.012 0.000 0.264 94 G HA3 -0.300 3.667 3.960 0.012 0.000 0.264 94 G C 0.757 175.660 174.900 0.005 0.000 0.985 94 G CA 0.386 45.491 45.100 0.009 0.000 0.625 94 G HN 0.471 nan 8.290 nan 0.000 0.536 95 V N 0.198 120.113 119.914 0.000 0.000 3.103 95 V HA 0.496 4.624 4.120 0.012 0.000 0.229 95 V C 2.019 178.106 176.094 -0.012 0.000 1.304 95 V CA 1.283 63.580 62.300 -0.005 0.000 1.298 95 V CB 0.135 31.955 31.823 -0.005 0.000 1.093 95 V HN 0.813 nan 8.190 nan 0.000 0.489 96 G N -0.687 108.104 108.800 -0.016 0.000 2.634 96 G HA2 0.289 4.257 3.960 0.012 0.000 0.255 96 G HA3 0.289 4.257 3.960 0.012 0.000 0.255 96 G C -0.549 174.325 174.900 -0.044 0.000 1.205 96 G CA 0.281 45.364 45.100 -0.029 0.000 0.884 96 G HN 0.439 nan 8.290 nan 0.000 0.549 97 C N 1.137 120.396 119.300 -0.068 0.000 2.345 97 C HA 0.662 5.130 4.460 0.012 0.000 0.323 97 C C 1.702 176.588 174.990 -0.174 0.000 1.276 97 C CA 0.071 59.023 59.018 -0.109 0.000 1.543 97 C CB 0.416 28.099 27.740 -0.096 0.000 2.211 97 C HN 1.021 nan 8.230 nan 0.000 0.493 98 A N 4.743 127.390 122.820 -0.289 0.000 1.917 98 A HA 0.031 4.359 4.320 0.012 0.000 0.219 98 A C 2.168 179.519 177.584 -0.388 0.000 1.182 98 A CA 2.435 54.227 52.037 -0.409 0.000 0.633 98 A CB -1.220 17.238 19.000 -0.902 0.000 0.819 98 A HN 1.455 nan 8.150 nan 0.000 0.448 99 G N -0.437 108.118 108.800 -0.408 0.000 2.491 99 G HA2 -0.286 3.682 3.960 0.012 0.000 0.218 99 G HA3 -0.286 3.682 3.960 0.012 0.000 0.218 99 G C 1.745 176.549 174.900 -0.160 0.000 1.180 99 G CA 1.063 46.006 45.100 -0.261 0.000 0.774 99 G HN 0.598 nan 8.290 nan 0.000 0.562 100 R N 0.125 120.548 120.500 -0.129 0.000 2.096 100 R HA -0.080 4.267 4.340 0.012 0.000 0.240 100 R C 2.928 179.185 176.300 -0.072 0.000 1.139 100 R CA 1.256 57.306 56.100 -0.084 0.000 0.952 100 R CB -0.809 29.452 30.300 -0.066 0.000 0.854 100 R HN 0.375 nan 8.270 nan 0.000 0.436 101 G N 0.489 109.240 108.800 -0.082 0.000 2.440 101 G HA2 -0.231 3.737 3.960 0.012 0.000 0.218 101 G HA3 -0.231 3.737 3.960 0.012 0.000 0.218 101 G C 1.493 176.362 174.900 -0.051 0.000 1.154 101 G CA 0.884 45.947 45.100 -0.061 0.000 0.767 101 G HN 0.148 nan 8.290 nan 0.000 0.552 102 V N 0.705 120.578 119.914 -0.069 0.000 2.343 102 V HA -0.161 3.967 4.120 0.012 0.000 0.247 102 V C 2.726 178.794 176.094 -0.043 0.000 1.051 102 V CA 1.466 63.736 62.300 -0.050 0.000 1.036 102 V CB -0.370 31.407 31.823 -0.076 0.000 0.654 102 V HN 0.276 nan 8.190 nan 0.000 0.451 103 I N 0.178 120.712 120.570 -0.060 0.000 2.179 103 I HA -0.209 3.968 4.170 0.012 0.000 0.242 103 I C 2.566 178.686 176.117 0.004 0.000 1.088 103 I CA 1.922 63.195 61.300 -0.044 0.000 1.357 103 I CB -0.840 37.126 38.000 -0.057 0.000 1.051 103 I HN 0.274 nan 8.210 nan 0.000 0.409 104 T N 0.567 115.124 114.554 0.004 0.000 2.721 104 T HA -0.262 4.096 4.350 0.012 0.000 0.268 104 T C 1.949 176.698 174.700 0.082 0.000 1.038 104 T CA 1.638 63.760 62.100 0.036 0.000 1.145 104 T CB -0.523 68.349 68.868 0.007 0.000 0.858 104 T HN 0.473 nan 8.240 nan 0.000 0.459 105 A N 0.802 123.655 122.820 0.056 0.000 1.898 105 A HA 0.047 4.374 4.320 0.012 0.000 0.216 105 A C 2.289 180.000 177.584 0.211 0.000 1.181 105 A CA 1.015 53.105 52.037 0.088 0.000 0.620 105 A CB -0.600 18.426 19.000 0.044 0.000 0.819 105 A HN 0.532 nan 8.150 nan 0.000 0.442 106 I N -0.079 120.598 120.570 0.178 0.000 2.163 106 I HA -0.285 3.892 4.170 0.012 0.000 0.240 106 I C 2.288 178.554 176.117 0.248 0.000 1.081 106 I CA 1.579 63.030 61.300 0.252 0.000 1.353 106 I CB -0.807 37.263 38.000 0.116 0.000 1.054 106 I HN 0.442 nan 8.210 nan 0.000 0.407 107 N N 0.827 119.620 118.700 0.155 0.000 2.021 107 N HA -0.289 4.458 4.740 0.012 0.000 0.198 107 N C 1.958 177.577 175.510 0.182 0.000 1.041 107 N CA 1.766 54.893 53.050 0.128 0.000 0.862 107 N CB -0.368 38.173 38.487 0.090 0.000 1.048 107 N HN 0.194 nan 8.380 nan 0.000 0.427 108 F N 2.035 122.025 119.950 0.067 0.000 2.063 108 F HA -0.248 4.287 4.527 0.013 0.000 0.298 108 F C 2.016 177.868 175.800 0.086 0.000 1.105 108 F CA 1.508 59.545 58.000 0.060 0.000 1.215 108 F CB -0.441 38.586 39.000 0.046 0.000 0.972 108 F HN 0.006 nan 8.300 nan 0.000 0.483 109 L N -0.100 121.335 121.223 0.352 0.000 2.127 109 L HA -0.214 4.133 4.340 0.012 0.000 0.211 109 L C 2.364 179.373 176.870 0.231 0.000 1.089 109 L CA 1.657 56.636 54.840 0.231 0.000 0.757 109 L CB -0.776 41.443 42.059 0.265 0.000 0.899 109 L HN 0.310 nan 8.230 nan 0.000 0.434 110 E N 0.059 120.454 120.200 0.326 0.000 2.008 110 E HA -0.259 4.099 4.350 0.012 0.000 0.191 110 E C 1.973 178.621 176.600 0.079 0.000 0.986 110 E CA 1.161 57.719 56.400 0.262 0.000 0.807 110 E CB -0.203 29.556 29.700 0.099 0.000 0.766 110 E HN 0.485 nan 8.360 nan 0.000 0.450 111 E N 1.385 121.586 120.200 0.003 0.000 2.086 111 E HA -0.257 4.100 4.350 0.012 0.000 0.200 111 E C 1.542 178.066 176.600 -0.127 0.000 1.012 111 E CA 1.268 57.629 56.400 -0.065 0.000 0.812 111 E CB 0.002 29.652 29.700 -0.083 0.000 0.743 111 E HN 0.048 nan 8.360 nan 0.000 0.453 112 E N 0.191 120.243 120.200 -0.246 0.000 2.485 112 E HA 0.025 4.383 4.350 0.012 0.000 0.194 112 E C 0.325 176.842 176.600 -0.137 0.000 1.098 112 E CA 0.716 56.950 56.400 -0.276 0.000 0.878 112 E CB -0.260 29.124 29.700 -0.526 0.000 0.939 112 E HN 0.494 nan 8.360 nan 0.000 0.503 113 G N 1.376 110.141 108.800 -0.059 0.000 2.352 113 G HA2 -0.263 3.705 3.960 0.012 0.000 0.283 113 G HA3 -0.263 3.705 3.960 0.012 0.000 0.283 113 G C 0.798 175.685 174.900 -0.022 0.000 0.946 113 G CA 0.453 45.550 45.100 -0.005 0.000 1.317 113 G HN 0.383 nan 8.290 nan 0.000 0.478 114 A N -0.021 122.780 122.820 -0.031 0.000 2.140 114 A HA 0.503 4.831 4.320 0.012 0.000 0.209 114 A C 1.635 179.079 177.584 -0.233 0.000 1.181 114 A CA 1.336 53.274 52.037 -0.165 0.000 0.824 114 A CB 0.197 19.039 19.000 -0.263 0.000 0.879 114 A HN 0.645 nan 8.150 nan 0.000 0.480 115 Y N 0.833 121.129 120.300 -0.007 0.000 2.476 115 Y HA 0.029 4.587 4.550 0.012 0.000 0.283 115 Y C 2.061 177.949 175.900 -0.020 0.000 1.109 115 Y CA 0.879 58.972 58.100 -0.011 0.000 1.246 115 Y CB -0.021 38.438 38.460 -0.001 0.000 1.068 115 Y HN 0.574 nan 8.280 nan 0.000 0.552 116 E N 0.810 121.084 120.200 0.125 0.000 2.533 116 E HA -0.106 4.251 4.350 0.012 0.000 0.201 116 E C -0.337 176.278 176.600 0.024 0.000 1.097 116 E CA 0.384 56.820 56.400 0.059 0.000 0.887 116 E CB -0.257 29.464 29.700 0.036 0.000 0.855 116 E HN 0.305 nan 8.360 nan 0.000 0.540 117 D N 1.904 122.312 120.400 0.014 0.000 2.277 117 D HA -0.006 4.642 4.640 0.012 0.000 0.250 117 D C -0.625 175.672 176.300 -0.005 0.000 1.032 117 D CA -0.853 53.142 54.000 -0.008 0.000 0.947 117 D CB 0.941 41.723 40.800 -0.031 0.000 1.159 117 D HN 0.098 nan 8.370 nan 0.000 0.460 118 D N 2.855 123.249 120.400 -0.009 0.000 2.385 118 D HA 0.107 4.755 4.640 0.012 0.000 0.260 118 D C -0.796 175.499 176.300 -0.009 0.000 1.326 118 D CA -0.269 53.725 54.000 -0.009 0.000 1.023 118 D CB 0.037 40.831 40.800 -0.009 0.000 1.083 118 D HN 0.051 nan 8.370 nan 0.000 0.517 119 L N 2.148 123.364 121.223 -0.010 0.000 2.409 119 L HA 0.274 4.621 4.340 0.012 0.000 0.272 119 L C 0.510 177.363 176.870 -0.029 0.000 0.980 119 L CA -0.495 54.342 54.840 -0.006 0.000 0.826 119 L CB 2.043 44.095 42.059 -0.011 0.000 1.268 119 L HN 0.085 nan 8.230 nan 0.000 0.407 120 D N 3.318 123.715 120.400 -0.005 0.000 2.110 120 D HA 0.026 4.674 4.640 0.012 0.000 0.202 120 D C -0.123 175.972 176.300 -0.343 0.000 0.975 120 D CA 1.754 55.684 54.000 -0.117 0.000 0.839 120 D CB 0.240 41.087 40.800 0.079 0.000 0.996 120 D HN 0.264 nan 8.370 nan 0.000 0.464 121 F N -0.764 119.158 119.950 -0.048 0.000 2.611 121 F HA 0.466 5.001 4.527 0.012 0.000 0.324 121 F C -0.259 175.441 175.800 -0.168 0.000 1.061 121 F CA -1.110 56.800 58.000 -0.151 0.000 0.954 121 F CB 2.409 41.310 39.000 -0.165 0.000 1.301 121 F HN -0.405 nan 8.300 nan 0.000 0.482 122 V N 2.776 122.624 119.914 -0.110 0.000 2.655 122 V HA 0.553 4.681 4.120 0.012 0.000 0.301 122 V C -1.950 173.914 176.094 -0.383 0.000 1.082 122 V CA -0.560 61.628 62.300 -0.186 0.000 0.899 122 V CB 1.274 33.004 31.823 -0.155 0.000 1.014 122 V HN 0.563 nan 8.190 nan 0.000 0.429 123 F N 6.994 126.870 119.950 -0.124 0.000 2.402 123 F HA 0.620 5.154 4.527 0.011 0.000 0.355 123 F C -0.451 175.269 175.800 -0.133 0.000 1.123 123 F CA -0.583 57.381 58.000 -0.061 0.000 1.021 123 F CB 1.593 40.589 39.000 -0.007 0.000 1.160 123 F HN 0.449 nan 8.300 nan 0.000 0.451 124 Y N 1.562 122.000 120.300 0.230 0.000 2.327 124 Y HA 0.244 4.803 4.550 0.015 0.000 0.336 124 Y C 0.188 176.132 175.900 0.073 0.000 1.035 124 Y CA -0.856 57.319 58.100 0.124 0.000 1.165 124 Y CB 0.701 39.209 38.460 0.080 0.000 1.181 124 Y HN 0.401 nan 8.280 nan 0.000 0.494 125 D N 3.544 124.042 120.400 0.164 0.000 2.467 125 D HA 0.364 5.012 4.640 0.012 0.000 0.220 125 D C -1.164 175.114 176.300 -0.037 0.000 1.103 125 D CA -0.140 53.887 54.000 0.046 0.000 0.886 125 D CB 0.408 41.224 40.800 0.028 0.000 1.025 125 D HN 0.224 nan 8.370 nan 0.000 0.514 126 V N 3.182 122.966 119.914 -0.216 0.000 2.547 126 V HA 0.338 4.465 4.120 0.012 0.000 0.299 126 V C 0.261 176.177 176.094 -0.297 0.000 1.040 126 V CA -1.259 60.842 62.300 -0.333 0.000 0.913 126 V CB 1.567 32.885 31.823 -0.840 0.000 0.992 126 V HN 0.395 nan 8.190 nan 0.000 0.449 127 L N 3.959 125.051 121.223 -0.219 0.000 2.418 127 L HA 0.580 4.927 4.340 0.012 0.000 0.274 127 L C 0.783 177.464 176.870 -0.316 0.000 1.135 127 L CA 0.722 55.361 54.840 -0.335 0.000 0.870 127 L CB 0.366 42.070 42.059 -0.591 0.000 1.154 127 L HN 0.832 nan 8.230 nan 0.000 0.462 128 G N 3.506 112.244 108.800 -0.103 0.000 4.106 128 G HA2 0.346 4.314 3.960 0.012 0.000 0.344 128 G HA3 0.346 4.314 3.960 0.012 0.000 0.344 128 G C -0.295 174.585 174.900 -0.033 0.000 1.477 128 G CA -0.157 44.993 45.100 0.083 0.000 1.068 128 G HN 0.711 nan 8.290 nan 0.000 0.488 129 D N 0.957 121.281 120.400 -0.127 0.000 3.040 129 D HA 0.032 4.679 4.640 0.012 0.000 0.221 129 D C 0.947 177.193 176.300 -0.090 0.000 1.515 129 D CA 0.146 54.085 54.000 -0.102 0.000 1.379 129 D CB 0.446 41.172 40.800 -0.123 0.000 0.992 129 D HN 0.222 nan 8.370 nan 0.000 0.234 130 V N 3.044 122.913 119.914 -0.077 0.000 2.356 130 V HA 0.409 4.537 4.120 0.012 0.000 0.258 130 V C -0.490 175.630 176.094 0.042 0.000 1.065 130 V CA -0.459 61.834 62.300 -0.012 0.000 0.935 130 V CB 0.753 32.600 31.823 0.041 0.000 1.061 130 V HN 0.137 nan 8.190 nan 0.000 0.484 131 V N 8.364 128.295 119.914 0.028 0.000 2.149 131 V HA 0.118 4.246 4.120 0.012 0.000 0.245 131 V C 1.038 177.209 176.094 0.129 0.000 1.349 131 V CA -0.092 62.269 62.300 0.102 0.000 1.289 131 V CB -1.336 30.504 31.823 0.029 0.000 1.401 131 V HN 1.078 nan 8.190 nan 0.000 0.501 132 C N 1.701 121.120 119.300 0.198 0.000 2.560 132 C HA 0.637 5.104 4.460 0.012 0.000 0.334 132 C C 2.233 177.310 174.990 0.145 0.000 1.404 132 C CA 0.129 59.238 59.018 0.151 0.000 2.410 132 C CB 0.233 28.068 27.740 0.159 0.000 2.268 132 C HN 0.690 nan 8.230 nan 0.000 0.673 133 G N 0.259 109.119 108.800 0.100 0.000 2.448 133 G HA2 0.132 4.100 3.960 0.012 0.000 0.219 133 G HA3 0.132 4.100 3.960 0.012 0.000 0.219 133 G C 1.437 176.365 174.900 0.047 0.000 1.127 133 G CA 1.043 46.202 45.100 0.098 0.000 0.766 133 G HN 1.224 nan 8.290 nan 0.000 0.552 134 G N 0.794 109.590 108.800 -0.006 0.000 2.511 134 G HA2 -0.185 3.782 3.960 0.012 0.000 0.216 134 G HA3 -0.185 3.782 3.960 0.012 0.000 0.216 134 G C 1.470 176.256 174.900 -0.190 0.000 1.218 134 G CA 0.777 45.783 45.100 -0.156 0.000 0.788 134 G HN 0.324 nan 8.290 nan 0.000 0.560 135 F N 1.656 121.641 119.950 0.059 0.000 2.546 135 F HA 0.216 4.748 4.527 0.009 0.000 0.298 135 F C 2.739 178.637 175.800 0.163 0.000 1.120 135 F CA 0.581 58.638 58.000 0.095 0.000 1.456 135 F CB 0.070 39.143 39.000 0.120 0.000 1.088 135 F HN 0.243 nan 8.300 nan 0.000 0.572 136 A N -0.988 121.977 122.820 0.242 0.000 2.275 136 A HA 0.045 4.373 4.320 0.012 0.000 0.212 136 A C 2.088 179.677 177.584 0.008 0.000 1.201 136 A CA 0.108 52.247 52.037 0.169 0.000 0.843 136 A CB -0.634 18.472 19.000 0.177 0.000 0.873 136 A HN 0.300 nan 8.150 nan 0.000 0.492 137 M N -0.095 119.491 119.600 -0.023 0.000 2.195 137 M HA -0.130 4.357 4.480 0.012 0.000 0.260 137 M C -0.847 175.367 176.300 -0.143 0.000 1.066 137 M CA 1.762 56.993 55.300 -0.115 0.000 1.089 137 M CB -0.962 31.575 32.600 -0.106 0.000 1.377 137 M HN 0.166 nan 8.290 nan 0.000 0.411 138 P HA -0.095 nan 4.420 nan 0.000 0.222 138 P C 1.072 178.294 177.300 -0.129 0.000 1.147 138 P CA 1.216 64.227 63.100 -0.148 0.000 0.790 138 P CB -0.050 31.583 31.700 -0.112 0.000 0.780 139 I N -1.285 119.210 120.570 -0.124 0.000 2.385 139 I HA -0.069 4.108 4.170 0.012 0.000 0.244 139 I C 2.634 178.497 176.117 -0.424 0.000 1.089 139 I CA 0.646 61.827 61.300 -0.198 0.000 1.410 139 I CB -0.336 37.569 38.000 -0.158 0.000 1.117 139 I HN -0.214 nan 8.210 nan 0.000 0.429 140 R N 1.308 121.354 120.500 -0.756 0.000 2.105 140 R HA -0.177 4.171 4.340 0.012 0.000 0.239 140 R C 1.348 177.417 176.300 -0.384 0.000 1.135 140 R CA 1.476 57.001 56.100 -0.958 0.000 0.967 140 R CB 0.011 29.780 30.300 -0.885 0.000 0.861 140 R HN 0.204 nan 8.270 nan 0.000 0.442 141 E N 0.558 120.596 120.200 -0.270 0.000 2.403 141 E HA -0.051 4.306 4.350 0.012 0.000 0.187 141 E C -0.343 176.172 176.600 -0.141 0.000 1.073 141 E CA -0.015 56.284 56.400 -0.169 0.000 0.888 141 E CB -0.560 29.053 29.700 -0.146 0.000 1.035 141 E HN 0.436 nan 8.360 nan 0.000 0.471 142 N N 1.376 119.990 118.700 -0.144 0.000 2.710 142 N HA -0.207 4.540 4.740 0.012 0.000 0.249 142 N C 0.460 175.916 175.510 -0.090 0.000 1.059 142 N CA 0.114 53.106 53.050 -0.097 0.000 0.720 142 N CB -0.097 38.346 38.487 -0.073 0.000 0.983 142 N HN 0.009 nan 8.380 nan 0.000 0.544 143 K N -0.664 119.667 120.400 -0.115 0.000 2.404 143 K HA 0.246 4.573 4.320 0.012 0.000 0.194 143 K C 0.217 176.829 176.600 0.019 0.000 1.023 143 K CA 0.594 56.812 56.287 -0.116 0.000 1.094 143 K CB 0.894 33.234 32.500 -0.266 0.000 0.841 143 K HN 0.388 nan 8.250 nan 0.000 0.523 144 A N 1.122 123.964 122.820 0.036 0.000 2.480 144 A HA 0.322 4.649 4.320 0.012 0.000 0.289 144 A C 0.206 177.833 177.584 0.072 0.000 1.044 144 A CA -0.584 51.542 52.037 0.147 0.000 0.761 144 A CB 1.157 20.309 19.000 0.254 0.000 1.289 144 A HN -0.083 nan 8.150 nan 0.000 0.401 145 Q N 0.918 120.750 119.800 0.054 0.000 2.339 145 Q HA 0.089 4.437 4.340 0.012 0.000 0.205 145 Q C -0.302 175.702 176.000 0.006 0.000 0.925 145 Q CA 1.017 56.831 55.803 0.019 0.000 0.898 145 Q CB 0.522 29.264 28.738 0.006 0.000 1.013 145 Q HN 0.850 nan 8.270 nan 0.000 0.504 146 E N 1.011 121.223 120.200 0.019 0.000 2.145 146 E HA 0.499 4.856 4.350 0.012 0.000 0.270 146 E C -0.783 175.751 176.600 -0.110 0.000 0.906 146 E CA -0.288 56.068 56.400 -0.072 0.000 0.761 146 E CB 1.874 31.571 29.700 -0.005 0.000 1.116 146 E HN 0.043 nan 8.360 nan 0.000 0.408 147 I N 3.012 123.444 120.570 -0.230 0.000 2.404 147 I HA 0.308 4.485 4.170 0.012 0.000 0.293 147 I C -0.998 174.921 176.117 -0.328 0.000 0.992 147 I CA -0.835 60.404 61.300 -0.102 0.000 1.149 147 I CB 0.830 38.828 38.000 -0.004 0.000 1.315 147 I HN 0.433 nan 8.210 nan 0.000 0.446 148 Y N 5.944 126.377 120.300 0.221 0.000 2.341 148 Y HA 0.546 5.104 4.550 0.013 0.000 0.338 148 Y C -0.091 175.909 175.900 0.166 0.000 0.965 148 Y CA -0.707 57.496 58.100 0.172 0.000 1.108 148 Y CB 1.520 40.087 38.460 0.178 0.000 1.180 148 Y HN 0.318 nan 8.280 nan 0.000 0.458 149 I N 4.391 125.102 120.570 0.236 0.000 2.307 149 I HA 0.258 4.436 4.170 0.012 0.000 0.289 149 I C -0.611 175.590 176.117 0.141 0.000 1.021 149 I CA -0.824 60.580 61.300 0.174 0.000 1.224 149 I CB 0.832 38.893 38.000 0.102 0.000 1.376 149 I HN 0.271 nan 8.210 nan 0.000 0.470 150 V N 6.535 126.522 119.914 0.123 0.000 2.488 150 V HA 0.237 4.364 4.120 0.012 0.000 0.277 150 V C 0.302 176.427 176.094 0.051 0.000 1.046 150 V CA -0.168 62.175 62.300 0.072 0.000 0.986 150 V CB 0.642 32.491 31.823 0.043 0.000 0.989 150 V HN 1.009 nan 8.190 nan 0.000 0.475 151 C N 2.722 122.044 119.300 0.035 0.000 3.323 151 C HA 1.001 5.469 4.460 0.012 0.000 0.324 151 C C -0.138 174.859 174.990 0.012 0.000 1.428 151 C CA -0.411 58.623 59.018 0.027 0.000 1.368 151 C CB 1.400 29.162 27.740 0.037 0.000 1.731 151 C HN 0.917 nan 8.230 nan 0.000 0.455 152 S N -0.882 114.827 115.700 0.015 0.000 2.685 152 S HA 0.724 5.201 4.470 0.012 0.000 0.282 152 S C 0.107 174.721 174.600 0.024 0.000 1.159 152 S CA 0.196 58.402 58.200 0.010 0.000 0.833 152 S CB 0.991 64.190 63.200 -0.003 0.000 1.151 152 S HN 2.261 nan 8.310 nan 0.000 0.485 153 G N 0.629 109.447 108.800 0.031 0.000 3.392 153 G HA2 0.437 4.404 3.960 0.012 0.000 0.247 153 G HA3 0.437 4.404 3.960 0.012 0.000 0.247 153 G C -0.086 174.834 174.900 0.033 0.000 1.161 153 G CA -0.090 45.028 45.100 0.030 0.000 1.739 153 G HN 0.876 nan 8.290 nan 0.000 0.619 154 E N -1.152 119.068 120.200 0.034 0.000 2.369 154 E HA 0.559 4.916 4.350 0.012 0.000 0.270 154 E C 1.087 177.714 176.600 0.045 0.000 0.909 154 E CA -1.150 55.272 56.400 0.035 0.000 0.775 154 E CB 1.006 30.723 29.700 0.028 0.000 1.270 154 E HN -0.098 nan 8.360 nan 0.000 0.445 155 M N 1.642 121.267 119.600 0.041 0.000 2.151 155 M HA -0.169 4.318 4.480 0.012 0.000 0.256 155 M C 1.176 177.526 176.300 0.083 0.000 1.072 155 M CA 2.284 57.612 55.300 0.047 0.000 1.090 155 M CB -0.590 32.020 32.600 0.015 0.000 1.294 155 M HN 0.759 nan 8.290 nan 0.000 0.415 156 M N 0.074 119.720 119.600 0.077 0.000 2.159 156 M HA 0.015 4.503 4.480 0.012 0.000 0.263 156 M C 2.391 178.759 176.300 0.113 0.000 1.063 156 M CA 1.762 57.133 55.300 0.119 0.000 1.110 156 M CB -2.280 30.369 32.600 0.081 0.000 1.374 156 M HN 0.536 nan 8.290 nan 0.000 0.411 157 A N -0.266 122.597 122.820 0.072 0.000 1.930 157 A HA -0.115 4.213 4.320 0.012 0.000 0.217 157 A C 2.265 179.886 177.584 0.062 0.000 1.175 157 A CA 1.494 53.563 52.037 0.052 0.000 0.627 157 A CB -0.484 18.537 19.000 0.035 0.000 0.815 157 A HN 0.483 nan 8.150 nan 0.000 0.443 158 M N -2.746 116.903 119.600 0.082 0.000 2.287 158 M HA 0.013 4.500 4.480 0.012 0.000 0.266 158 M C 2.150 178.529 176.300 0.132 0.000 1.079 158 M CA 1.218 56.569 55.300 0.086 0.000 1.146 158 M CB -0.334 32.312 32.600 0.077 0.000 1.374 158 M HN 0.601 nan 8.290 nan 0.000 0.435 159 Y N 1.014 121.322 120.300 0.013 0.000 2.165 159 Y HA -0.290 4.266 4.550 0.010 0.000 0.286 159 Y C 2.406 178.312 175.900 0.011 0.000 1.155 159 Y CA 1.281 59.389 58.100 0.012 0.000 1.164 159 Y CB 0.016 38.483 38.460 0.011 0.000 0.978 159 Y HN 0.209 nan 8.280 nan 0.000 0.513 160 A N 0.599 123.411 122.820 -0.013 0.000 1.883 160 A HA -0.225 4.102 4.320 0.012 0.000 0.217 160 A C 2.364 179.902 177.584 -0.077 0.000 1.186 160 A CA 1.923 53.905 52.037 -0.091 0.000 0.624 160 A CB -1.505 17.485 19.000 -0.015 0.000 0.822 160 A HN 0.612 nan 8.150 nan 0.000 0.444 161 A N -0.178 122.631 122.820 -0.018 0.000 1.940 161 A HA -0.242 4.086 4.320 0.012 0.000 0.219 161 A C 2.047 179.608 177.584 -0.038 0.000 1.176 161 A CA 1.796 53.827 52.037 -0.011 0.000 0.631 161 A CB -0.836 18.176 19.000 0.019 0.000 0.814 161 A HN 0.717 nan 8.150 nan 0.000 0.446 162 N N -0.490 118.185 118.700 -0.041 0.000 2.142 162 N HA -0.149 4.598 4.740 0.012 0.000 0.186 162 N C 1.680 177.126 175.510 -0.107 0.000 1.023 162 N CA 1.373 54.396 53.050 -0.046 0.000 0.852 162 N CB -0.217 38.275 38.487 0.009 0.000 0.998 162 N HN 0.682 nan 8.380 nan 0.000 0.424 163 N N 0.406 118.985 118.700 -0.202 0.000 2.142 163 N HA -0.063 4.684 4.740 0.012 0.000 0.186 163 N C 1.840 177.266 175.510 -0.140 0.000 1.023 163 N CA 0.695 53.616 53.050 -0.214 0.000 0.852 163 N CB 0.069 38.364 38.487 -0.321 0.000 0.998 163 N HN 0.226 nan 8.380 nan 0.000 0.424 164 I N 0.607 121.098 120.570 -0.131 0.000 2.286 164 I HA -0.212 3.965 4.170 0.012 0.000 0.248 164 I C 2.017 178.041 176.117 -0.154 0.000 1.115 164 I CA 0.858 62.060 61.300 -0.163 0.000 1.392 164 I CB -0.120 37.790 38.000 -0.150 0.000 1.065 164 I HN 0.076 nan 8.210 nan 0.000 0.418 165 S N 0.564 116.202 115.700 -0.103 0.000 2.383 165 S HA -0.124 4.353 4.470 0.012 0.000 0.227 165 S C 1.906 176.463 174.600 -0.070 0.000 1.026 165 S CA 1.045 59.198 58.200 -0.078 0.000 0.981 165 S CB -0.127 63.045 63.200 -0.047 0.000 0.818 165 S HN 0.394 nan 8.310 nan 0.000 0.472 166 K N 0.915 121.271 120.400 -0.072 0.000 2.148 166 K HA -0.014 4.314 4.320 0.012 0.000 0.204 166 K C 2.318 178.879 176.600 -0.065 0.000 1.050 166 K CA 0.999 57.248 56.287 -0.064 0.000 0.942 166 K CB -0.400 32.062 32.500 -0.063 0.000 0.724 166 K HN 0.413 nan 8.250 nan 0.000 0.446 167 G N 1.532 110.294 108.800 -0.064 0.000 2.402 167 G HA2 -0.207 3.760 3.960 0.012 0.000 0.216 167 G HA3 -0.207 3.760 3.960 0.012 0.000 0.216 167 G C 1.503 176.420 174.900 0.030 0.000 1.162 167 G CA 0.528 45.617 45.100 -0.017 0.000 0.777 167 G HN 0.114 nan 8.290 nan 0.000 0.539 168 I N 0.382 120.933 120.570 -0.032 0.000 2.179 168 I HA -0.174 4.003 4.170 0.012 0.000 0.242 168 I C 2.798 178.921 176.117 0.011 0.000 1.088 168 I CA 0.543 61.838 61.300 -0.007 0.000 1.357 168 I CB -0.363 37.598 38.000 -0.066 0.000 1.051 168 I HN 0.019 nan 8.210 nan 0.000 0.409 169 V N 1.109 121.005 119.914 -0.030 0.000 2.255 169 V HA -0.343 3.784 4.120 0.012 0.000 0.247 169 V C 2.544 178.591 176.094 -0.078 0.000 1.051 169 V CA 2.244 64.519 62.300 -0.042 0.000 1.018 169 V CB -0.721 31.072 31.823 -0.049 0.000 0.641 169 V HN 0.394 nan 8.190 nan 0.000 0.445 170 K N -0.187 120.126 120.400 -0.146 0.000 2.189 170 K HA -0.229 4.098 4.320 0.012 0.000 0.207 170 K C 1.399 177.707 176.600 -0.486 0.000 1.046 170 K CA 2.021 58.104 56.287 -0.339 0.000 0.928 170 K CB -0.386 31.830 32.500 -0.473 0.000 0.720 170 K HN 0.630 nan 8.250 nan 0.000 0.458 171 Y N -1.385 118.894 120.300 -0.035 0.000 2.584 171 Y HA 0.425 4.981 4.550 0.009 0.000 0.254 171 Y C 1.511 177.393 175.900 -0.029 0.000 1.177 171 Y CA 0.043 58.125 58.100 -0.030 0.000 1.216 171 Y CB 0.184 38.624 38.460 -0.032 0.000 1.172 171 Y HN 0.099 nan 8.280 nan 0.000 0.529 172 A N 0.054 122.906 122.820 0.052 0.000 2.014 172 A HA -0.141 4.187 4.320 0.012 0.000 0.218 172 A C 1.366 178.961 177.584 0.019 0.000 1.163 172 A CA 1.147 53.202 52.037 0.029 0.000 0.652 172 A CB -0.457 18.544 19.000 0.002 0.000 0.808 172 A HN 0.340 nan 8.150 nan 0.000 0.449 173 N N 0.318 119.021 118.700 0.005 0.000 2.482 173 N HA 0.156 4.903 4.740 0.012 0.000 0.220 173 N C -0.019 175.503 175.510 0.019 0.000 1.255 173 N CA 0.619 53.670 53.050 0.001 0.000 0.850 173 N CB 0.214 38.690 38.487 -0.019 0.000 1.127 173 N HN 0.238 nan 8.380 nan 0.000 0.475 174 S N -1.974 113.749 115.700 0.038 0.000 2.775 174 S HA 0.335 4.813 4.470 0.012 0.000 0.227 174 S C 0.163 174.785 174.600 0.037 0.000 0.845 174 S CA -0.208 58.018 58.200 0.044 0.000 1.407 174 S CB 0.438 63.684 63.200 0.077 0.000 1.259 174 S HN 0.477 nan 8.310 nan 0.000 0.612 175 G N 0.596 109.414 108.800 0.030 0.000 2.430 175 G HA2 0.437 4.405 3.960 0.012 0.000 0.300 175 G HA3 0.437 4.405 3.960 0.012 0.000 0.300 175 G C -0.239 174.667 174.900 0.010 0.000 1.330 175 G CA -0.184 44.927 45.100 0.018 0.000 0.813 175 G HN -0.001 nan 8.290 nan 0.000 0.487 176 S N -0.752 114.949 115.700 0.001 0.000 2.593 176 S HA 0.133 4.610 4.470 0.012 0.000 0.217 176 S C 0.951 175.549 174.600 -0.003 0.000 0.966 176 S CA -0.055 58.144 58.200 -0.002 0.000 0.914 176 S CB 0.217 63.413 63.200 -0.007 0.000 0.776 176 S HN 0.549 nan 8.310 nan 0.000 0.523 177 V N 4.210 124.123 119.914 -0.000 0.000 2.450 177 V HA 0.184 4.311 4.120 0.012 0.000 0.281 177 V C 0.476 176.564 176.094 -0.010 0.000 1.019 177 V CA 0.365 62.662 62.300 -0.004 0.000 1.062 177 V CB -0.272 31.551 31.823 0.000 0.000 0.979 177 V HN 0.305 nan 8.190 nan 0.000 0.477 178 R N 3.431 123.913 120.500 -0.030 0.000 2.808 178 R HA 0.540 4.888 4.340 0.012 0.000 0.272 178 R C -1.194 175.054 176.300 -0.086 0.000 0.995 178 R CA -1.189 54.885 56.100 -0.043 0.000 0.917 178 R CB 2.207 32.489 30.300 -0.030 0.000 1.217 178 R HN 0.504 nan 8.270 nan 0.000 0.471 179 L N 1.094 122.269 121.223 -0.081 0.000 2.281 179 L HA 0.418 4.765 4.340 0.012 0.000 0.285 179 L C 0.944 177.736 176.870 -0.131 0.000 1.074 179 L CA 0.533 55.305 54.840 -0.113 0.000 0.817 179 L CB 1.222 43.242 42.059 -0.065 0.000 1.168 179 L HN 0.871 nan 8.230 nan 0.000 0.434 180 G N 2.811 111.436 108.800 -0.291 0.000 2.838 180 G HA2 0.508 4.476 3.960 0.012 0.000 0.210 180 G HA3 0.508 4.476 3.960 0.012 0.000 0.210 180 G C 0.460 175.403 174.900 0.071 0.000 1.153 180 G CA 0.496 45.467 45.100 -0.215 0.000 0.778 180 G HN 1.157 nan 8.290 nan 0.000 0.539 181 G N -1.068 107.780 108.800 0.079 0.000 2.352 181 G HA2 0.371 4.339 3.960 0.012 0.000 0.302 181 G HA3 0.371 4.339 3.960 0.012 0.000 0.302 181 G C -1.989 173.037 174.900 0.209 0.000 1.370 181 G CA -1.041 44.178 45.100 0.199 0.000 0.918 181 G HN 0.308 nan 8.290 nan 0.000 0.610 182 L N -0.007 121.315 121.223 0.165 0.000 2.325 182 L HA 0.745 5.093 4.340 0.012 0.000 0.278 182 L C 0.242 177.197 176.870 0.141 0.000 1.023 182 L CA -0.664 54.257 54.840 0.136 0.000 0.811 182 L CB 1.809 43.919 42.059 0.084 0.000 1.249 182 L HN 0.515 nan 8.230 nan 0.000 0.431 183 I N 1.830 122.473 120.570 0.122 0.000 2.382 183 I HA 0.240 4.417 4.170 0.012 0.000 0.285 183 I C -0.611 175.531 176.117 0.041 0.000 1.007 183 I CA -0.439 60.915 61.300 0.090 0.000 1.142 183 I CB 1.591 39.638 38.000 0.078 0.000 1.289 183 I HN 0.568 nan 8.210 nan 0.000 0.453 184 C N 6.819 126.133 119.300 0.022 0.000 2.373 184 C HA 0.224 4.692 4.460 0.012 0.000 0.354 184 C C 0.650 175.522 174.990 -0.197 0.000 1.249 184 C CA -0.391 58.612 59.018 -0.025 0.000 1.784 184 C CB -0.997 26.806 27.740 0.106 0.000 2.408 184 C HN 0.735 nan 8.230 nan 0.000 0.542 185 N N 4.488 123.098 118.700 -0.150 0.000 2.719 185 N HA 0.044 4.791 4.740 0.012 0.000 0.243 185 N C 0.049 175.417 175.510 -0.237 0.000 1.104 185 N CA -0.128 52.807 53.050 -0.192 0.000 0.981 185 N CB 0.544 38.976 38.487 -0.092 0.000 1.290 185 N HN 0.808 nan 8.380 nan 0.000 0.513 186 S N 1.371 116.783 115.700 -0.481 0.000 2.631 186 S HA -0.119 4.359 4.470 0.012 0.000 0.311 186 S C 1.071 175.597 174.600 -0.123 0.000 1.254 186 S CA 0.711 58.699 58.200 -0.353 0.000 1.039 186 S CB 0.429 63.287 63.200 -0.570 0.000 0.753 186 S HN 0.584 nan 8.310 nan 0.000 0.494 187 R N 2.176 122.664 120.500 -0.020 0.000 2.600 187 R HA 0.252 4.600 4.340 0.012 0.000 0.392 187 R C 0.557 176.872 176.300 0.025 0.000 1.032 187 R CA -0.032 56.066 56.100 -0.003 0.000 1.139 187 R CB -0.045 30.260 30.300 0.009 0.000 1.400 187 R HN 0.848 nan 8.270 nan 0.000 0.566 188 N N 1.087 119.821 118.700 0.055 0.000 2.714 188 N HA -0.154 4.594 4.740 0.012 0.000 0.250 188 N C -1.239 174.308 175.510 0.062 0.000 1.117 188 N CA 1.192 54.284 53.050 0.070 0.000 0.719 188 N CB -0.668 37.842 38.487 0.038 0.000 1.081 188 N HN 0.114 nan 8.380 nan 0.000 0.557 189 T N 1.501 116.098 114.554 0.071 0.000 2.771 189 T HA 0.162 4.519 4.350 0.012 0.000 0.291 189 T C -0.128 174.607 174.700 0.058 0.000 0.954 189 T CA -0.407 61.726 62.100 0.056 0.000 1.045 189 T CB 0.862 69.761 68.868 0.051 0.000 0.917 189 T HN 0.069 nan 8.240 nan 0.000 0.484 190 D N 2.452 122.878 120.400 0.044 0.000 2.648 190 D HA -0.002 4.645 4.640 0.012 0.000 0.229 190 D C 0.877 177.203 176.300 0.043 0.000 1.119 190 D CA 0.842 54.865 54.000 0.038 0.000 0.850 190 D CB 0.241 41.064 40.800 0.039 0.000 1.169 190 D HN 0.482 nan 8.370 nan 0.000 0.489 191 R N 0.999 121.512 120.500 0.022 0.000 3.932 191 R HA -0.314 4.033 4.340 0.012 0.000 0.318 191 R C 1.080 177.354 176.300 -0.044 0.000 1.219 191 R CA 1.062 57.171 56.100 0.015 0.000 0.889 191 R CB -1.372 29.008 30.300 0.132 0.000 1.309 191 R HN 0.611 nan 8.270 nan 0.000 0.537 192 E N 0.944 121.138 120.200 -0.011 0.000 2.085 192 E HA -0.264 4.093 4.350 0.012 0.000 0.194 192 E C 1.662 178.243 176.600 -0.033 0.000 0.994 192 E CA 1.615 58.027 56.400 0.021 0.000 0.801 192 E CB -0.038 29.750 29.700 0.147 0.000 0.743 192 E HN 0.368 nan 8.360 nan 0.000 0.453 193 D N 0.502 120.831 120.400 -0.118 0.000 2.205 193 D HA -0.256 4.392 4.640 0.012 0.000 0.190 193 D C 1.665 177.833 176.300 -0.219 0.000 1.002 193 D CA 1.922 55.752 54.000 -0.284 0.000 0.848 193 D CB -0.025 40.492 40.800 -0.471 0.000 0.975 193 D HN 0.303 nan 8.370 nan 0.000 0.449 194 E N 0.260 120.310 120.200 -0.249 0.000 2.110 194 E HA -0.132 4.225 4.350 0.012 0.000 0.193 194 E C 2.391 178.585 176.600 -0.676 0.000 0.988 194 E CA 0.184 56.383 56.400 -0.335 0.000 0.804 194 E CB -0.099 29.487 29.700 -0.190 0.000 0.745 194 E HN 0.342 nan 8.360 nan 0.000 0.458 195 L N 0.937 121.715 121.223 -0.742 0.000 2.012 195 L HA -0.208 4.139 4.340 0.012 0.000 0.210 195 L C 2.193 178.837 176.870 -0.376 0.000 1.073 195 L CA 1.001 55.378 54.840 -0.772 0.000 0.748 195 L CB -0.113 41.726 42.059 -0.367 0.000 0.891 195 L HN 0.213 nan 8.230 nan 0.000 0.431 196 I N -0.196 120.252 120.570 -0.203 0.000 2.353 196 I HA -0.272 3.905 4.170 0.012 0.000 0.248 196 I C 2.519 178.587 176.117 -0.081 0.000 1.119 196 I CA 1.391 62.639 61.300 -0.087 0.000 1.417 196 I CB -0.885 37.115 38.000 -0.000 0.000 1.078 196 I HN 0.279 nan 8.210 nan 0.000 0.421 197 I N 1.090 121.591 120.570 -0.116 0.000 2.226 197 I HA -0.258 3.920 4.170 0.012 0.000 0.245 197 I C 2.755 178.831 176.117 -0.069 0.000 1.100 197 I CA 1.330 62.586 61.300 -0.074 0.000 1.374 197 I CB -0.406 37.547 38.000 -0.078 0.000 1.057 197 I HN 0.115 nan 8.210 nan 0.000 0.413 198 A N 0.743 123.480 122.820 -0.139 0.000 1.902 198 A HA -0.219 4.108 4.320 0.012 0.000 0.217 198 A C 2.244 179.821 177.584 -0.012 0.000 1.181 198 A CA 1.502 53.510 52.037 -0.048 0.000 0.623 198 A CB -0.799 18.173 19.000 -0.046 0.000 0.818 198 A HN 0.376 nan 8.150 nan 0.000 0.443 199 L N -0.030 121.167 121.223 -0.043 0.000 1.989 199 L HA -0.108 4.239 4.340 0.012 0.000 0.211 199 L C 2.687 179.563 176.870 0.011 0.000 1.071 199 L CA 2.385 57.223 54.840 -0.003 0.000 0.749 199 L CB -1.052 41.001 42.059 -0.009 0.000 0.890 199 L HN 0.358 nan 8.230 nan 0.000 0.431 200 A N -0.315 122.509 122.820 0.007 0.000 1.892 200 A HA -0.336 3.992 4.320 0.012 0.000 0.218 200 A C 2.220 179.818 177.584 0.023 0.000 1.188 200 A CA 2.166 54.216 52.037 0.021 0.000 0.631 200 A CB -1.196 17.821 19.000 0.027 0.000 0.822 200 A HN 0.667 nan 8.150 nan 0.000 0.447 201 N N -0.136 118.577 118.700 0.021 0.000 2.043 201 N HA -0.181 4.566 4.740 0.012 0.000 0.193 201 N C 1.651 177.178 175.510 0.029 0.000 1.037 201 N CA 2.164 55.231 53.050 0.027 0.000 0.851 201 N CB -0.258 38.248 38.487 0.031 0.000 1.027 201 N HN 0.521 nan 8.380 nan 0.000 0.422 202 K N -0.027 120.392 120.400 0.032 0.000 2.097 202 K HA -0.074 4.253 4.320 0.012 0.000 0.206 202 K C 1.967 178.582 176.600 0.026 0.000 1.049 202 K CA 0.886 57.193 56.287 0.033 0.000 0.933 202 K CB -0.237 32.288 32.500 0.041 0.000 0.717 202 K HN 0.325 nan 8.250 nan 0.000 0.442 203 L N -0.272 120.964 121.223 0.023 0.000 2.291 203 L HA -0.029 4.318 4.340 0.012 0.000 0.214 203 L C 1.350 178.228 176.870 0.014 0.000 1.120 203 L CA 0.858 55.708 54.840 0.016 0.000 0.799 203 L CB -0.289 41.779 42.059 0.015 0.000 0.925 203 L HN 0.504 nan 8.230 nan 0.000 0.446 204 G N -0.547 108.265 108.800 0.019 0.000 2.144 204 G HA2 -0.256 3.712 3.960 0.012 0.000 0.218 204 G HA3 -0.256 3.712 3.960 0.012 0.000 0.218 204 G C 0.337 175.250 174.900 0.022 0.000 0.988 204 G CA 0.365 45.476 45.100 0.019 0.000 0.659 204 G HN 0.310 nan 8.290 nan 0.000 0.522 205 T N -0.855 113.715 114.554 0.026 0.000 2.688 205 T HA 0.744 5.101 4.350 0.012 0.000 0.249 205 T C -0.071 174.657 174.700 0.046 0.000 0.944 205 T CA 0.876 62.998 62.100 0.036 0.000 1.058 205 T CB 1.206 70.095 68.868 0.035 0.000 1.673 205 T HN 0.965 nan 8.240 nan 0.000 0.565 206 Q N 0.120 119.959 119.800 0.064 0.000 2.501 206 Q HA 0.509 4.857 4.340 0.012 0.000 0.288 206 Q C -1.228 174.822 176.000 0.084 0.000 1.051 206 Q CA -1.015 54.830 55.803 0.069 0.000 0.788 206 Q CB 1.849 30.636 28.738 0.083 0.000 1.469 206 Q HN 0.663 nan 8.270 nan 0.000 0.416 207 M N 3.068 122.712 119.600 0.074 0.000 2.206 207 M HA 0.248 4.736 4.480 0.012 0.000 0.353 207 M C 0.062 176.429 176.300 0.112 0.000 1.242 207 M CA -0.232 55.119 55.300 0.085 0.000 1.179 207 M CB 0.369 33.002 32.600 0.056 0.000 1.374 207 M HN 0.967 nan 8.290 nan 0.000 0.427 208 I N 3.153 123.813 120.570 0.148 0.000 2.335 208 I HA -0.181 3.997 4.170 0.012 0.000 0.251 208 I C -0.088 176.162 176.117 0.221 0.000 1.129 208 I CA 1.403 62.802 61.300 0.165 0.000 1.402 208 I CB 0.104 38.203 38.000 0.164 0.000 1.069 208 I HN 0.778 nan 8.210 nan 0.000 0.424 209 H N -2.082 117.027 119.070 0.064 0.000 3.057 209 H HA 0.214 4.777 4.556 0.012 0.000 0.308 209 H C -1.659 173.731 175.328 0.103 0.000 1.276 209 H CA -0.918 55.170 56.048 0.066 0.000 1.325 209 H CB 0.844 30.615 29.762 0.016 0.000 1.963 209 H HN -0.072 nan 8.280 nan 0.000 0.524 210 F N 4.923 124.522 119.950 -0.585 0.000 2.361 210 F HA 0.539 5.074 4.527 0.012 0.000 0.364 210 F C -1.116 174.507 175.800 -0.295 0.000 1.117 210 F CA -0.565 57.236 58.000 -0.331 0.000 1.071 210 F CB 0.638 39.462 39.000 -0.293 0.000 1.188 210 F HN 0.296 nan 8.300 nan 0.000 0.464 211 V N 9.011 128.601 119.914 -0.540 0.000 2.353 211 V HA 0.279 4.406 4.120 0.012 0.000 0.264 211 V C -1.986 173.728 176.094 -0.633 0.000 1.049 211 V CA -1.704 60.359 62.300 -0.396 0.000 0.896 211 V CB 0.547 32.259 31.823 -0.185 0.000 1.025 211 V HN 0.643 nan 8.190 nan 0.000 0.475 212 P HA 0.199 nan 4.420 nan 0.000 0.272 212 P C -0.244 176.941 177.300 -0.191 0.000 1.240 212 P CA -0.429 62.517 63.100 -0.256 0.000 0.791 212 P CB 0.577 32.252 31.700 -0.041 0.000 0.978 213 R N 2.096 122.531 120.500 -0.108 0.000 2.216 213 R HA 0.253 4.600 4.340 0.012 0.000 0.332 213 R C -0.540 175.732 176.300 -0.047 0.000 1.056 213 R CA 0.095 56.152 56.100 -0.073 0.000 0.901 213 R CB 0.204 30.479 30.300 -0.043 0.000 1.039 213 R HN 0.504 nan 8.270 nan 0.000 0.456 214 D N 2.461 122.833 120.400 -0.047 0.000 2.696 214 D HA 0.095 4.743 4.640 0.012 0.000 0.251 214 D C 0.014 176.293 176.300 -0.034 0.000 1.188 214 D CA -0.528 53.450 54.000 -0.036 0.000 0.876 214 D CB 1.291 42.064 40.800 -0.044 0.000 1.334 214 D HN 0.377 nan 8.370 nan 0.000 0.540 215 N N 1.489 120.171 118.700 -0.030 0.000 2.651 215 N HA -0.118 4.629 4.740 0.012 0.000 0.193 215 N C 1.532 177.007 175.510 -0.059 0.000 1.149 215 N CA 0.301 53.328 53.050 -0.038 0.000 0.933 215 N CB 0.369 38.840 38.487 -0.027 0.000 0.974 215 N HN 0.215 nan 8.380 nan 0.000 0.448 216 V N -0.934 118.946 119.914 -0.056 0.000 2.725 216 V HA -0.044 4.083 4.120 0.012 0.000 0.247 216 V C 1.712 177.719 176.094 -0.145 0.000 1.058 216 V CA 0.862 63.108 62.300 -0.091 0.000 1.080 216 V CB -0.010 31.798 31.823 -0.024 0.000 0.713 216 V HN 0.060 nan 8.190 nan 0.000 0.465 217 V N 0.200 120.070 119.914 -0.074 0.000 2.392 217 V HA -0.269 3.859 4.120 0.012 0.000 0.249 217 V C 2.563 178.587 176.094 -0.117 0.000 1.059 217 V CA 2.487 64.752 62.300 -0.057 0.000 1.051 217 V CB -0.709 31.118 31.823 0.008 0.000 0.658 217 V HN 0.572 nan 8.190 nan 0.000 0.455 218 Q N -0.455 119.275 119.800 -0.116 0.000 2.187 218 Q HA -0.075 4.273 4.340 0.012 0.000 0.199 218 Q C 2.514 178.410 176.000 -0.173 0.000 0.957 218 Q CA 0.981 56.713 55.803 -0.118 0.000 0.857 218 Q CB 0.079 28.768 28.738 -0.081 0.000 0.929 218 Q HN 0.591 nan 8.270 nan 0.000 0.453 219 R N -0.357 119.995 120.500 -0.247 0.000 2.075 219 R HA -0.024 4.324 4.340 0.012 0.000 0.232 219 R C 2.070 178.019 176.300 -0.585 0.000 1.126 219 R CA 1.055 56.947 56.100 -0.348 0.000 0.963 219 R CB -0.179 29.909 30.300 -0.355 0.000 0.858 219 R HN 0.107 nan 8.270 nan 0.000 0.435 220 A N 0.571 122.951 122.820 -0.733 0.000 2.168 220 A HA -0.138 4.190 4.320 0.012 0.000 0.215 220 A C 1.816 179.255 177.584 -0.242 0.000 1.152 220 A CA 0.990 52.648 52.037 -0.631 0.000 0.716 220 A CB -0.147 18.602 19.000 -0.418 0.000 0.794 220 A HN 0.339 nan 8.150 nan 0.000 0.465 221 E N -0.561 119.518 120.200 -0.202 0.000 2.075 221 E HA 0.086 4.444 4.350 0.012 0.000 0.190 221 E C 1.572 178.126 176.600 -0.076 0.000 0.969 221 E CA 0.266 56.599 56.400 -0.113 0.000 0.815 221 E CB -0.079 29.561 29.700 -0.101 0.000 0.776 221 E HN 0.542 nan 8.360 nan 0.000 0.457 222 I N 0.737 121.258 120.570 -0.080 0.000 3.241 222 I HA -0.099 4.079 4.170 0.012 0.000 0.280 222 I C 0.991 177.091 176.117 -0.029 0.000 1.320 222 I CA 0.646 61.918 61.300 -0.047 0.000 1.413 222 I CB 0.093 38.067 38.000 -0.042 0.000 1.060 222 I HN -0.028 nan 8.210 nan 0.000 0.500 223 R N 0.500 120.981 120.500 -0.032 0.000 2.577 223 R HA 0.285 4.632 4.340 0.012 0.000 0.344 223 R C -0.033 176.261 176.300 -0.009 0.000 1.037 223 R CA -0.264 55.833 56.100 -0.005 0.000 1.102 223 R CB 0.310 30.645 30.300 0.058 0.000 1.313 223 R HN 0.105 nan 8.270 nan 0.000 0.561 224 R N 0.380 120.881 120.500 0.001 0.000 3.322 224 R HA -0.223 4.124 4.340 0.012 0.000 0.253 224 R C -0.673 175.696 176.300 0.116 0.000 0.987 224 R CA 0.847 56.974 56.100 0.044 0.000 0.666 224 R CB -1.782 28.565 30.300 0.079 0.000 1.072 224 R HN 0.236 nan 8.270 nan 0.000 0.447 225 M N -1.203 118.427 119.600 0.049 0.000 2.667 225 M HA 0.337 4.825 4.480 0.012 0.000 0.286 225 M C 0.533 176.801 176.300 -0.054 0.000 1.270 225 M CA -0.899 54.440 55.300 0.065 0.000 0.826 225 M CB 2.313 34.972 32.600 0.099 0.000 1.743 225 M HN 0.175 nan 8.290 nan 0.000 0.460 226 T N -1.714 112.769 114.554 -0.120 0.000 2.847 226 T HA 0.415 4.773 4.350 0.012 0.000 0.279 226 T C 0.889 175.507 174.700 -0.137 0.000 0.984 226 T CA -0.915 61.066 62.100 -0.200 0.000 0.988 226 T CB 0.964 69.645 68.868 -0.311 0.000 1.040 226 T HN 0.376 nan 8.240 nan 0.000 0.528 227 V N 1.135 120.982 119.914 -0.112 0.000 2.307 227 V HA -0.114 4.013 4.120 0.012 0.000 0.245 227 V C 2.685 178.794 176.094 0.025 0.000 1.045 227 V CA 1.220 63.531 62.300 0.019 0.000 1.024 227 V CB -0.835 31.086 31.823 0.164 0.000 0.651 227 V HN 0.789 nan 8.190 nan 0.000 0.449 228 I N 0.240 120.784 120.570 -0.044 0.000 2.300 228 I HA -0.296 3.881 4.170 0.012 0.000 0.252 228 I C 2.463 178.506 176.117 -0.123 0.000 1.119 228 I CA 2.071 63.334 61.300 -0.061 0.000 1.384 228 I CB -0.898 37.034 38.000 -0.113 0.000 1.062 228 I HN 0.571 nan 8.210 nan 0.000 0.426 229 E N -0.294 119.756 120.200 -0.251 0.000 2.102 229 E HA -0.192 4.166 4.350 0.012 0.000 0.190 229 E C 2.354 178.962 176.600 0.014 0.000 0.971 229 E CA 0.262 56.531 56.400 -0.218 0.000 0.821 229 E CB -0.130 29.323 29.700 -0.412 0.000 0.777 229 E HN 0.380 nan 8.360 nan 0.000 0.460 230 Y N 1.407 121.657 120.300 -0.083 0.000 2.049 230 Y HA -0.189 4.368 4.550 0.013 0.000 0.277 230 Y C 0.759 176.648 175.900 -0.019 0.000 1.143 230 Y CA 2.017 60.092 58.100 -0.042 0.000 1.115 230 Y CB 0.317 38.751 38.460 -0.043 0.000 0.975 230 Y HN -0.026 nan 8.280 nan 0.000 0.487 231 D N -1.073 119.449 120.400 0.202 0.000 2.400 231 D HA 0.241 4.889 4.640 0.012 0.000 0.272 231 D C -2.423 173.927 176.300 0.084 0.000 1.220 231 D CA -2.369 51.695 54.000 0.106 0.000 0.897 231 D CB 1.113 42.028 40.800 0.191 0.000 1.134 231 D HN 0.003 nan 8.370 nan 0.000 0.507 232 P HA -0.055 nan 4.420 nan 0.000 0.228 232 P C 0.557 177.884 177.300 0.045 0.000 1.151 232 P CA 0.723 63.856 63.100 0.054 0.000 0.770 232 P CB 0.288 32.023 31.700 0.057 0.000 0.786 233 K N -0.750 119.673 120.400 0.039 0.000 2.570 233 K HA 0.380 4.708 4.320 0.012 0.000 0.210 233 K C 0.370 176.990 176.600 0.034 0.000 1.048 233 K CA -0.244 56.061 56.287 0.030 0.000 1.167 233 K CB 0.418 32.929 32.500 0.019 0.000 0.892 233 K HN 0.027 nan 8.250 nan 0.000 0.480 234 A N 0.831 123.679 122.820 0.046 0.000 2.312 234 A HA 0.307 4.635 4.320 0.012 0.000 0.328 234 A C 0.902 178.499 177.584 0.022 0.000 1.158 234 A CA -0.548 51.516 52.037 0.045 0.000 0.821 234 A CB 0.900 19.943 19.000 0.072 0.000 1.170 234 A HN 0.148 nan 8.150 nan 0.000 0.490 235 K N 0.678 121.083 120.400 0.008 0.000 2.103 235 K HA -0.222 4.105 4.320 0.012 0.000 0.207 235 K C 1.844 178.419 176.600 -0.042 0.000 1.048 235 K CA 1.858 58.139 56.287 -0.010 0.000 0.930 235 K CB -0.000 32.494 32.500 -0.010 0.000 0.716 235 K HN 0.732 nan 8.250 nan 0.000 0.444 236 Q N 1.238 121.006 119.800 -0.054 0.000 2.124 236 Q HA -0.114 4.233 4.340 0.012 0.000 0.202 236 Q C 1.978 177.888 176.000 -0.151 0.000 0.977 236 Q CA 1.848 57.562 55.803 -0.148 0.000 0.850 236 Q CB -0.337 28.351 28.738 -0.084 0.000 0.901 236 Q HN 0.330 nan 8.270 nan 0.000 0.429 237 A N 0.581 123.411 122.820 0.016 0.000 1.917 237 A HA -0.235 4.093 4.320 0.012 0.000 0.219 237 A C 1.812 179.414 177.584 0.030 0.000 1.182 237 A CA 1.945 54.039 52.037 0.096 0.000 0.633 237 A CB -0.852 18.196 19.000 0.080 0.000 0.819 237 A HN 0.477 nan 8.150 nan 0.000 0.448 238 D N -0.818 119.573 120.400 -0.016 0.000 2.178 238 D HA -0.111 4.537 4.640 0.012 0.000 0.201 238 D C 1.873 178.130 176.300 -0.072 0.000 0.980 238 D CA 1.408 55.392 54.000 -0.027 0.000 0.842 238 D CB -0.219 40.572 40.800 -0.015 0.000 0.948 238 D HN 0.501 nan 8.370 nan 0.000 0.472 239 E N -0.038 120.074 120.200 -0.146 0.000 2.051 239 E HA -0.171 4.186 4.350 0.012 0.000 0.192 239 E C 1.852 178.285 176.600 -0.278 0.000 0.991 239 E CA 1.096 57.379 56.400 -0.195 0.000 0.799 239 E CB -0.304 29.178 29.700 -0.362 0.000 0.748 239 E HN 0.370 nan 8.360 nan 0.000 0.449 240 Y N 0.093 120.344 120.300 -0.082 0.000 2.242 240 Y HA -0.005 4.552 4.550 0.012 0.000 0.291 240 Y C 2.407 178.202 175.900 -0.176 0.000 1.137 240 Y CA 1.079 59.096 58.100 -0.139 0.000 1.181 240 Y CB -0.341 38.046 38.460 -0.122 0.000 0.989 240 Y HN -0.031 nan 8.280 nan 0.000 0.527 241 R N -0.133 120.371 120.500 0.007 0.000 2.105 241 R HA -0.174 4.174 4.340 0.012 0.000 0.239 241 R C 2.444 178.676 176.300 -0.113 0.000 1.135 241 R CA 1.163 57.240 56.100 -0.038 0.000 0.967 241 R CB -0.547 29.746 30.300 -0.012 0.000 0.861 241 R HN 0.355 nan 8.270 nan 0.000 0.442 242 A N 0.934 123.642 122.820 -0.186 0.000 1.933 242 A HA -0.159 4.169 4.320 0.012 0.000 0.218 242 A C 2.027 179.355 177.584 -0.427 0.000 1.175 242 A CA 1.053 52.923 52.037 -0.280 0.000 0.628 242 A CB -0.364 18.449 19.000 -0.312 0.000 0.814 242 A HN 0.266 nan 8.150 nan 0.000 0.444 243 L N -0.444 120.464 121.223 -0.525 0.000 2.072 243 L HA 0.071 4.419 4.340 0.012 0.000 0.205 243 L C 2.599 179.331 176.870 -0.230 0.000 1.079 243 L CA 2.047 56.651 54.840 -0.394 0.000 0.752 243 L CB -0.782 41.130 42.059 -0.245 0.000 0.906 243 L HN 0.303 nan 8.230 nan 0.000 0.436 244 A N -0.197 122.512 122.820 -0.185 0.000 1.902 244 A HA -0.238 4.089 4.320 0.012 0.000 0.217 244 A C 2.410 179.919 177.584 -0.125 0.000 1.181 244 A CA 1.930 53.865 52.037 -0.170 0.000 0.623 244 A CB -0.542 18.380 19.000 -0.131 0.000 0.818 244 A HN 0.479 nan 8.150 nan 0.000 0.443 245 R N -0.337 120.106 120.500 -0.095 0.000 2.081 245 R HA -0.054 4.294 4.340 0.012 0.000 0.235 245 R C 2.216 178.500 176.300 -0.026 0.000 1.131 245 R CA 1.710 57.784 56.100 -0.043 0.000 0.960 245 R CB -0.232 30.047 30.300 -0.035 0.000 0.856 245 R HN 0.499 nan 8.270 nan 0.000 0.436 246 K N -0.115 120.251 120.400 -0.057 0.000 2.148 246 K HA -0.072 4.256 4.320 0.012 0.000 0.204 246 K C 1.854 178.454 176.600 -0.001 0.000 1.050 246 K CA 1.114 57.392 56.287 -0.016 0.000 0.942 246 K CB 0.123 32.614 32.500 -0.015 0.000 0.724 246 K HN 0.028 nan 8.250 nan 0.000 0.446 247 V N 0.513 120.386 119.914 -0.069 0.000 2.453 247 V HA -0.184 3.943 4.120 0.012 0.000 0.247 247 V C 2.175 178.339 176.094 0.117 0.000 1.048 247 V CA 1.205 63.465 62.300 -0.068 0.000 1.049 247 V CB -0.158 31.534 31.823 -0.219 0.000 0.672 247 V HN 0.059 nan 8.190 nan 0.000 0.457 248 V N 0.349 120.323 119.914 0.101 0.000 2.255 248 V HA -0.233 3.894 4.120 0.012 0.000 0.247 248 V C 1.746 177.950 176.094 0.183 0.000 1.051 248 V CA 2.177 64.618 62.300 0.235 0.000 1.018 248 V CB -0.508 31.419 31.823 0.173 0.000 0.641 248 V HN 0.568 nan 8.190 nan 0.000 0.445 249 D N -0.067 120.403 120.400 0.116 0.000 2.336 249 D HA 0.055 4.702 4.640 0.012 0.000 0.228 249 D C 0.678 177.040 176.300 0.104 0.000 1.120 249 D CA 0.048 54.106 54.000 0.098 0.000 0.839 249 D CB -0.568 40.273 40.800 0.069 0.000 0.932 249 D HN 0.525 nan 8.370 nan 0.000 0.509 250 N N 1.315 120.097 118.700 0.138 0.000 2.497 250 N HA 0.001 4.749 4.740 0.012 0.000 0.268 250 N C 0.579 176.173 175.510 0.140 0.000 1.171 250 N CA 0.080 53.223 53.050 0.156 0.000 0.948 250 N CB 0.761 39.391 38.487 0.239 0.000 1.069 250 N HN -0.145 nan 8.380 nan 0.000 0.460 251 K N 2.484 122.950 120.400 0.111 0.000 2.438 251 K HA 0.217 4.544 4.320 0.012 0.000 0.206 251 K C -0.667 175.978 176.600 0.075 0.000 1.081 251 K CA -0.312 56.026 56.287 0.085 0.000 1.053 251 K CB 0.509 33.047 32.500 0.064 0.000 0.908 251 K HN 0.460 nan 8.250 nan 0.000 0.556 252 L N 2.212 123.487 121.223 0.087 0.000 2.283 252 L HA 0.328 4.676 4.340 0.012 0.000 0.287 252 L C -0.964 175.942 176.870 0.060 0.000 1.073 252 L CA 0.237 55.118 54.840 0.069 0.000 0.822 252 L CB 0.743 42.846 42.059 0.073 0.000 1.186 252 L HN -0.017 nan 8.230 nan 0.000 0.436 253 L N 5.763 127.006 121.223 0.034 0.000 2.446 253 L HA 0.709 5.056 4.340 0.012 0.000 0.268 253 L C -0.542 176.330 176.870 0.003 0.000 0.975 253 L CA -0.726 54.119 54.840 0.008 0.000 0.848 253 L CB 1.798 43.862 42.059 0.008 0.000 1.225 253 L HN 0.379 nan 8.230 nan 0.000 0.410 254 V N 0.364 120.274 119.914 -0.006 0.000 3.158 254 V HA 0.610 4.737 4.120 0.012 0.000 0.311 254 V C -0.370 175.717 176.094 -0.011 0.000 1.181 254 V CA -0.896 61.403 62.300 -0.003 0.000 1.054 254 V CB 2.536 34.361 31.823 0.004 0.000 1.085 254 V HN 0.517 nan 8.190 nan 0.000 0.446 255 I N 2.880 123.446 120.570 -0.007 0.000 2.291 255 I HA 0.400 4.577 4.170 0.012 0.000 0.292 255 I C -2.074 174.036 176.117 -0.011 0.000 1.064 255 I CA -1.655 59.638 61.300 -0.011 0.000 1.269 255 I CB 1.039 39.034 38.000 -0.008 0.000 1.418 255 I HN 0.564 nan 8.210 nan 0.000 0.485 256 P HA -0.034 nan 4.420 nan 0.000 0.271 256 P C -0.848 176.446 177.300 -0.009 0.000 1.228 256 P CA 0.049 63.141 63.100 -0.013 0.000 0.797 256 P CB 0.351 32.038 31.700 -0.023 0.000 0.914 257 N N 0.166 118.864 118.700 -0.003 0.000 2.841 257 N HA 0.266 5.013 4.740 0.012 0.000 0.257 257 N C -2.610 172.902 175.510 0.003 0.000 1.396 257 N CA -1.294 51.756 53.050 0.000 0.000 0.823 257 N CB 0.276 38.767 38.487 0.007 0.000 1.162 257 N HN 0.316 nan 8.380 nan 0.000 0.503 258 P HA -0.046 nan 4.420 nan 0.000 0.266 258 P C -0.149 177.161 177.300 0.015 0.000 1.186 258 P CA 0.256 63.357 63.100 0.002 0.000 0.767 258 P CB 0.659 32.353 31.700 -0.009 0.000 0.820 259 I N -1.647 118.940 120.570 0.029 0.000 3.076 259 I HA 0.633 4.810 4.170 0.012 0.000 0.313 259 I C 0.455 176.601 176.117 0.049 0.000 1.053 259 I CA -0.888 60.434 61.300 0.038 0.000 1.048 259 I CB 1.734 39.762 38.000 0.046 0.000 1.264 259 I HN 0.272 nan 8.210 nan 0.000 0.498 260 T N -0.172 114.410 114.554 0.047 0.000 2.824 260 T HA 0.238 4.596 4.350 0.012 0.000 0.277 260 T C 0.691 175.430 174.700 0.064 0.000 0.975 260 T CA -0.509 61.622 62.100 0.052 0.000 0.966 260 T CB 1.322 70.212 68.868 0.035 0.000 1.054 260 T HN 0.789 nan 8.240 nan 0.000 0.533 261 M N 0.681 120.316 119.600 0.060 0.000 2.099 261 M HA 0.028 4.515 4.480 0.012 0.000 0.262 261 M C 1.435 177.748 176.300 0.021 0.000 1.067 261 M CA 1.860 57.184 55.300 0.040 0.000 1.124 261 M CB -1.185 31.419 32.600 0.007 0.000 1.353 261 M HN 0.775 nan 8.290 nan 0.000 0.410 262 D N -0.110 120.300 120.400 0.017 0.000 2.104 262 D HA -0.200 4.447 4.640 0.012 0.000 0.194 262 D C 1.925 178.240 176.300 0.024 0.000 0.994 262 D CA 1.699 55.707 54.000 0.013 0.000 0.830 262 D CB -0.278 40.529 40.800 0.011 0.000 0.959 262 D HN 0.553 nan 8.370 nan 0.000 0.452 263 E N -0.157 120.062 120.200 0.032 0.000 2.118 263 E HA -0.170 4.188 4.350 0.012 0.000 0.195 263 E C 2.051 178.683 176.600 0.053 0.000 0.992 263 E CA 0.511 56.935 56.400 0.040 0.000 0.804 263 E CB -0.094 29.631 29.700 0.041 0.000 0.741 263 E HN 0.258 nan 8.360 nan 0.000 0.458 264 L N 0.519 121.776 121.223 0.057 0.000 2.072 264 L HA -0.151 4.196 4.340 0.012 0.000 0.205 264 L C 2.011 178.916 176.870 0.058 0.000 1.079 264 L CA 1.416 56.297 54.840 0.068 0.000 0.752 264 L CB -0.069 42.041 42.059 0.085 0.000 0.906 264 L HN 0.108 nan 8.230 nan 0.000 0.436 265 E N -0.271 119.950 120.200 0.035 0.000 2.106 265 E HA -0.299 4.058 4.350 0.012 0.000 0.192 265 E C 1.937 178.560 176.600 0.038 0.000 0.984 265 E CA 1.344 57.760 56.400 0.025 0.000 0.806 265 E CB -0.045 29.657 29.700 0.003 0.000 0.750 265 E HN 0.560 nan 8.360 nan 0.000 0.458 266 E N 0.791 121.013 120.200 0.037 0.000 2.049 266 E HA -0.241 4.117 4.350 0.012 0.000 0.198 266 E C 2.127 178.765 176.600 0.065 0.000 1.007 266 E CA 0.853 57.274 56.400 0.035 0.000 0.809 266 E CB -0.001 29.717 29.700 0.031 0.000 0.749 266 E HN 0.124 nan 8.360 nan 0.000 0.450 267 L N 0.580 121.866 121.223 0.105 0.000 1.990 267 L HA -0.223 4.125 4.340 0.012 0.000 0.213 267 L C 2.531 179.543 176.870 0.236 0.000 1.072 267 L CA 1.537 56.497 54.840 0.201 0.000 0.755 267 L CB -1.061 41.100 42.059 0.171 0.000 0.889 267 L HN 0.310 nan 8.230 nan 0.000 0.432 268 L N -1.200 120.109 121.223 0.143 0.000 2.046 268 L HA -0.220 4.127 4.340 0.012 0.000 0.208 268 L C 2.643 179.577 176.870 0.107 0.000 1.077 268 L CA 1.744 56.660 54.840 0.126 0.000 0.747 268 L CB -0.600 41.503 42.059 0.073 0.000 0.896 268 L HN 0.230 nan 8.230 nan 0.000 0.432 269 M N -1.688 117.950 119.600 0.063 0.000 2.200 269 M HA -0.148 4.339 4.480 0.012 0.000 0.265 269 M C 2.200 178.498 176.300 -0.004 0.000 1.066 269 M CA 1.165 56.480 55.300 0.026 0.000 1.127 269 M CB -0.456 32.148 32.600 0.006 0.000 1.379 269 M HN 0.191 nan 8.290 nan 0.000 0.420 270 E N 0.720 120.903 120.200 -0.028 0.000 2.118 270 E HA -0.152 4.206 4.350 0.012 0.000 0.195 270 E C 0.870 177.265 176.600 -0.342 0.000 0.992 270 E CA 1.476 57.755 56.400 -0.203 0.000 0.804 270 E CB 0.023 29.562 29.700 -0.268 0.000 0.741 270 E HN 0.491 nan 8.360 nan 0.000 0.458 271 F N -0.452 119.500 119.950 0.003 0.000 2.668 271 F HA 0.309 4.843 4.527 0.012 0.000 0.297 271 F C 1.226 177.027 175.800 0.002 0.000 1.124 271 F CA 0.361 58.362 58.000 0.002 0.000 1.353 271 F CB 0.690 39.692 39.000 0.004 0.000 0.992 271 F HN 0.049 nan 8.300 nan 0.000 0.524 272 G N 0.668 109.529 108.800 0.101 0.000 2.272 272 G HA2 -0.306 3.661 3.960 0.012 0.000 0.280 272 G HA3 -0.306 3.661 3.960 0.012 0.000 0.280 272 G C 0.662 175.605 174.900 0.073 0.000 1.067 272 G CA 0.481 45.621 45.100 0.067 0.000 0.902 272 G HN 0.331 nan 8.290 nan 0.000 0.500 273 I N 0.063 120.681 120.570 0.080 0.000 2.900 273 I HA 0.390 4.568 4.170 0.012 0.000 0.251 273 I C 1.765 177.907 176.117 0.041 0.000 1.102 273 I CA 1.506 62.843 61.300 0.062 0.000 1.457 273 I CB -0.113 37.928 38.000 0.069 0.000 1.285 273 I HN 0.541 nan 8.210 nan 0.000 0.459 274 M N -0.011 119.612 119.600 0.038 0.000 2.436 274 M HA 0.531 5.019 4.480 0.012 0.000 0.331 274 M C -0.563 175.747 176.300 0.017 0.000 1.135 274 M CA -0.573 54.740 55.300 0.022 0.000 0.987 274 M CB 1.777 34.387 32.600 0.017 0.000 1.687 274 M HN -0.119 nan 8.290 nan 0.000 0.445 275 E N 1.651 121.856 120.200 0.009 0.000 2.369 275 E HA 0.239 4.597 4.350 0.012 0.000 0.255 275 E C -0.521 176.078 176.600 -0.000 0.000 1.172 275 E CA -0.646 55.756 56.400 0.003 0.000 0.932 275 E CB 1.777 31.477 29.700 0.001 0.000 1.040 275 E HN 0.661 nan 8.360 nan 0.000 0.454 276 V N 0.649 120.560 119.914 -0.004 0.000 2.614 276 V HA -0.011 4.116 4.120 0.012 0.000 0.291 276 V C 0.257 176.348 176.094 -0.006 0.000 1.049 276 V CA -0.060 62.236 62.300 -0.007 0.000 1.038 276 V CB 0.891 32.708 31.823 -0.010 0.000 0.980 276 V HN 0.628 nan 8.190 nan 0.000 0.481 277 E N 4.535 124.731 120.200 -0.007 0.000 2.290 277 E HA 0.071 4.428 4.350 0.012 0.000 0.277 277 E C -0.648 175.948 176.600 -0.007 0.000 1.035 277 E CA -0.505 55.891 56.400 -0.007 0.000 0.873 277 E CB 0.700 30.395 29.700 -0.008 0.000 1.029 277 E HN 0.821 nan 8.360 nan 0.000 0.419 278 D N 4.800 125.196 120.400 -0.006 0.000 2.374 278 D HA -0.051 4.596 4.640 0.012 0.000 0.240 278 D C 1.004 177.300 176.300 -0.006 0.000 1.229 278 D CA -0.101 53.896 54.000 -0.006 0.000 0.895 278 D CB 0.719 41.516 40.800 -0.005 0.000 1.046 278 D HN 0.511 nan 8.370 nan 0.000 0.498 279 E N 1.939 122.135 120.200 -0.006 0.000 2.204 279 E HA -0.154 4.203 4.350 0.012 0.000 0.195 279 E C 1.274 177.871 176.600 -0.005 0.000 0.990 279 E CA 0.542 56.939 56.400 -0.006 0.000 0.821 279 E CB -0.413 29.284 29.700 -0.006 0.000 0.750 279 E HN 0.304 nan 8.360 nan 0.000 0.477 280 S N 1.761 117.458 115.700 -0.005 0.000 2.382 280 S HA -0.086 4.392 4.470 0.012 0.000 0.228 280 S C 2.220 176.817 174.600 -0.004 0.000 1.027 280 S CA 1.414 59.612 58.200 -0.004 0.000 0.991 280 S CB -0.504 62.694 63.200 -0.004 0.000 0.823 280 S HN 0.588 nan 8.310 nan 0.000 0.469 281 I N -0.834 119.734 120.570 -0.004 0.000 3.728 281 I HA 0.232 4.410 4.170 0.012 0.000 0.307 281 I C 0.080 176.195 176.117 -0.004 0.000 1.276 281 I CA -0.200 61.097 61.300 -0.004 0.000 1.285 281 I CB -0.324 37.674 38.000 -0.004 0.000 1.038 281 I HN -0.109 nan 8.210 nan 0.000 0.445 282 V N 4.039 123.951 119.914 -0.004 0.000 2.557 282 V HA 0.170 4.298 4.120 0.012 0.000 0.301 282 V C 1.585 177.676 176.094 -0.004 0.000 1.026 282 V CA 1.481 63.779 62.300 -0.004 0.000 1.137 282 V CB -0.115 31.705 31.823 -0.005 0.000 0.917 282 V HN 0.802 nan 8.190 nan 0.000 0.484 283 G N 4.124 112.922 108.800 -0.004 0.000 2.184 283 G HA2 -0.224 3.744 3.960 0.012 0.000 0.264 283 G HA3 -0.224 3.744 3.960 0.012 0.000 0.264 283 G C 0.197 175.096 174.900 -0.003 0.000 0.975 283 G CA -0.000 45.098 45.100 -0.003 0.000 0.642 283 G HN 0.550 nan 8.290 nan 0.000 0.536 284 K N 1.975 122.374 120.400 -0.003 0.000 2.227 284 K HA 0.493 4.821 4.320 0.012 0.000 0.280 284 K C 1.014 177.612 176.600 -0.002 0.000 1.041 284 K CA 0.299 56.584 56.287 -0.002 0.000 0.905 284 K CB 1.177 33.675 32.500 -0.002 0.000 1.068 284 K HN 0.515 nan 8.250 nan 0.000 0.470 285 T N -1.381 113.172 114.554 -0.002 0.000 2.788 285 T HA 0.274 4.632 4.350 0.012 0.000 0.287 285 T C 1.496 176.195 174.700 -0.001 0.000 1.007 285 T CA -0.147 61.952 62.100 -0.001 0.000 1.005 285 T CB 1.124 69.991 68.868 -0.001 0.000 1.012 285 T HN 0.439 nan 8.240 nan 0.000 0.530 286 A N 0.179 122.998 122.820 -0.001 0.000 1.972 286 A HA -0.062 4.265 4.320 0.012 0.000 0.219 286 A C 2.283 179.866 177.584 -0.001 0.000 1.169 286 A CA 1.560 53.596 52.037 -0.001 0.000 0.635 286 A CB -1.037 17.963 19.000 -0.001 0.000 0.810 286 A HN 0.985 nan 8.150 nan 0.000 0.446 287 E N -0.094 120.105 120.200 -0.001 0.000 2.204 287 E HA -0.167 4.190 4.350 0.012 0.000 0.195 287 E C 0.577 177.176 176.600 -0.001 0.000 0.990 287 E CA 0.968 57.367 56.400 -0.001 0.000 0.821 287 E CB -0.079 29.621 29.700 -0.001 0.000 0.750 287 E HN 0.721 nan 8.360 nan 0.000 0.477 288 E N 0.603 120.802 120.200 -0.001 0.000 2.351 288 E HA 0.107 4.464 4.350 0.012 0.000 0.236 288 E C -0.659 175.940 176.600 -0.002 0.000 1.341 288 E CA -0.302 56.097 56.400 -0.001 0.000 1.579 288 E CB 0.214 29.913 29.700 -0.002 0.000 1.393 288 E HN -0.091 nan 8.360 nan 0.000 0.438 289 V N 0.000 119.913 119.914 -0.002 0.000 2.409 289 V HA 0.000 4.127 4.120 0.012 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556