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 3otr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGA STGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKTIDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCKTKNASKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPKRSH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 V N 2.381 122.287 119.914 -0.013 0.000 2.743 2 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 2 V C -0.247 175.840 176.094 -0.011 0.000 1.057 2 V CA -0.269 62.027 62.300 -0.007 0.000 1.006 2 V CB 0.999 32.820 31.823 -0.004 0.000 1.024 2 V HN 0.590 nan 8.190 nan 0.000 0.473 3 V N 0.972 120.886 119.914 -0.001 0.000 3.141 3 V HA 0.628 4.748 4.120 -0.000 0.000 0.312 3 V C -0.085 176.013 176.094 0.007 0.000 1.157 3 V CA -1.176 61.122 62.300 -0.003 0.000 1.041 3 V CB 1.873 33.695 31.823 -0.001 0.000 1.071 3 V HN 0.882 nan 8.190 nan 0.000 0.441 4 I N 2.514 123.086 120.570 0.004 0.000 2.452 4 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 4 I C 1.006 177.132 176.117 0.015 0.000 1.079 4 I CA -0.225 61.083 61.300 0.013 0.000 1.387 4 I CB 0.994 38.997 38.000 0.005 0.000 1.404 4 I HN 0.699 nan 8.210 nan 0.000 0.522 5 K N 3.170 123.584 120.400 0.023 0.000 2.308 5 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 5 K C -0.099 176.509 176.600 0.013 0.000 1.049 5 K CA 0.507 56.804 56.287 0.016 0.000 0.991 5 K CB 0.156 32.666 32.500 0.018 0.000 0.836 5 K HN 0.611 nan 8.250 nan 0.000 0.500 6 D N -0.823 119.588 120.400 0.018 0.000 2.720 6 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 6 D C -1.613 174.696 176.300 0.016 0.000 1.218 6 D CA -0.443 53.564 54.000 0.012 0.000 0.748 6 D CB 1.301 42.105 40.800 0.008 0.000 1.387 6 D HN -0.139 nan 8.370 nan 0.000 0.438 7 I N 2.208 122.783 120.570 0.009 0.000 2.512 7 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 7 I C -0.216 175.902 176.117 0.002 0.000 1.069 7 I CA -1.033 60.272 61.300 0.008 0.000 1.056 7 I CB 1.807 39.809 38.000 0.004 0.000 1.229 7 I HN 0.296 nan 8.210 nan 0.000 0.429 8 V N 2.624 122.539 119.914 0.002 0.000 3.074 8 V HA 1.058 5.178 4.120 -0.000 0.000 0.314 8 V C -0.535 175.556 176.094 -0.004 0.000 1.117 8 V CA -0.571 61.727 62.300 -0.002 0.000 1.014 8 V CB 1.887 33.708 31.823 -0.003 0.000 1.057 8 V HN 0.827 nan 8.190 nan 0.000 0.438 9 A N 2.398 125.215 122.820 -0.006 0.000 2.587 9 A HA 1.027 5.347 4.320 -0.000 0.000 0.293 9 A C -0.553 177.026 177.584 -0.009 0.000 1.087 9 A CA -0.708 51.323 52.037 -0.010 0.000 0.692 9 A CB 2.101 21.093 19.000 -0.013 0.000 1.291 9 A HN 1.448 nan 8.150 nan 0.000 0.407 10 R N 0.344 120.837 120.500 -0.012 0.000 2.831 10 R HA 0.731 5.071 4.340 -0.000 0.000 0.266 10 R C -1.081 175.208 176.300 -0.019 0.000 1.051 10 R CA -0.767 55.327 56.100 -0.010 0.000 0.943 10 R CB 1.335 31.631 30.300 -0.006 0.000 1.228 10 R HN 0.636 nan 8.270 nan 0.000 0.467 11 E N 1.817 122.005 120.200 -0.019 0.000 2.133 11 E HA 0.387 4.737 4.350 -0.000 0.000 0.274 11 E C -0.529 176.044 176.600 -0.046 0.000 0.930 11 E CA -0.802 55.572 56.400 -0.043 0.000 0.770 11 E CB 1.017 30.694 29.700 -0.038 0.000 1.104 11 E HN 0.501 nan 8.360 nan 0.000 0.403 12 I N 0.762 121.293 120.570 -0.064 0.000 3.264 12 I HA 0.529 4.699 4.170 -0.000 0.000 0.309 12 I C -1.093 174.969 176.117 -0.091 0.000 1.099 12 I CA -1.343 59.926 61.300 -0.053 0.000 0.989 12 I CB 1.481 39.463 38.000 -0.030 0.000 1.250 12 I HN 0.355 nan 8.210 nan 0.000 0.478 13 L N 2.026 123.213 121.223 -0.060 0.000 2.317 13 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 13 L C -0.637 176.209 176.870 -0.040 0.000 1.024 13 L CA -0.776 54.023 54.840 -0.069 0.000 0.810 13 L CB 1.543 43.589 42.059 -0.023 0.000 1.240 13 L HN 0.730 nan 8.230 nan 0.000 0.427 14 D N 0.222 120.595 120.400 -0.045 0.000 2.433 14 D HA 0.042 4.682 4.640 -0.000 0.000 0.255 14 D C 1.112 177.409 176.300 -0.005 0.000 1.226 14 D CA -0.297 53.689 54.000 -0.023 0.000 1.015 14 D CB 0.653 41.436 40.800 -0.027 0.000 1.091 14 D HN 0.487 nan 8.370 nan 0.000 0.527 15 S N -0.671 115.031 115.700 0.003 0.000 2.440 15 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 15 S C 1.340 175.949 174.600 0.014 0.000 1.010 15 S CA 0.587 58.794 58.200 0.012 0.000 0.972 15 S CB -0.482 62.728 63.200 0.016 0.000 0.774 15 S HN 0.548 nan 8.310 nan 0.000 0.501 16 R N 0.675 121.181 120.500 0.010 0.000 2.334 16 R HA 0.326 4.666 4.340 -0.000 0.000 0.216 16 R C 1.347 177.664 176.300 0.028 0.000 0.905 16 R CA 0.373 56.483 56.100 0.018 0.000 1.064 16 R CB 0.005 30.314 30.300 0.016 0.000 1.046 16 R HN 0.553 nan 8.270 nan 0.000 0.508 17 G N 1.569 110.383 108.800 0.024 0.000 2.132 17 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.234 17 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.234 17 G C -0.410 174.512 174.900 0.037 0.000 0.989 17 G CA -0.229 44.897 45.100 0.044 0.000 0.676 17 G HN 0.421 nan 8.290 nan 0.000 0.522 18 N N 1.181 119.872 118.700 -0.016 0.000 2.456 18 N HA 0.561 5.301 4.740 -0.000 0.000 0.296 18 N C -2.767 172.636 175.510 -0.178 0.000 1.102 18 N CA -1.911 51.096 53.050 -0.072 0.000 0.924 18 N CB 1.903 40.371 38.487 -0.031 0.000 1.186 18 N HN 0.010 nan 8.380 nan 0.000 0.492 19 P HA 0.071 nan 4.420 nan 0.000 0.269 19 P C -0.586 176.605 177.300 -0.181 0.000 1.215 19 P CA 0.055 62.939 63.100 -0.361 0.000 0.780 19 P CB 0.916 32.300 31.700 -0.527 0.000 0.898 20 T N 1.016 115.487 114.554 -0.139 0.000 2.802 20 T HA 0.492 4.842 4.350 -0.000 0.000 0.311 20 T C -1.325 173.332 174.700 -0.072 0.000 1.405 20 T CA -0.732 61.317 62.100 -0.085 0.000 1.016 20 T CB 0.543 69.374 68.868 -0.062 0.000 1.352 20 T HN 0.251 nan 8.240 nan 0.000 0.498 21 I N 1.895 122.433 120.570 -0.054 0.000 2.499 21 I HA 0.612 4.782 4.170 -0.000 0.000 0.296 21 I C -0.265 175.829 176.117 -0.039 0.000 0.992 21 I CA -0.465 60.808 61.300 -0.044 0.000 1.297 21 I CB 1.053 39.031 38.000 -0.037 0.000 1.410 21 I HN 0.713 nan 8.210 nan 0.000 0.507 22 E N 5.990 126.171 120.200 -0.032 0.000 2.246 22 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 22 E C -1.803 174.784 176.600 -0.021 0.000 0.880 22 E CA -0.677 55.708 56.400 -0.026 0.000 0.762 22 E CB 2.051 31.739 29.700 -0.020 0.000 1.180 22 E HN 0.425 nan 8.360 nan 0.000 0.416 23 V N 3.427 123.328 119.914 -0.022 0.000 2.581 23 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 23 V C -0.771 175.323 176.094 -0.000 0.000 1.041 23 V CA -0.798 61.493 62.300 -0.014 0.000 0.907 23 V CB 1.933 33.742 31.823 -0.022 0.000 0.994 23 V HN 0.679 nan 8.190 nan 0.000 0.442 24 D N 2.568 122.972 120.400 0.006 0.000 2.462 24 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 24 D C -0.623 175.697 176.300 0.034 0.000 1.122 24 D CA -0.089 53.922 54.000 0.018 0.000 0.864 24 D CB 1.948 42.748 40.800 -0.000 0.000 1.098 24 D HN 0.215 nan 8.370 nan 0.000 0.541 25 V N 1.876 121.835 119.914 0.075 0.000 2.439 25 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 25 V C 0.376 176.562 176.094 0.153 0.000 1.039 25 V CA -0.248 62.108 62.300 0.093 0.000 0.913 25 V CB 1.627 33.502 31.823 0.086 0.000 0.983 25 V HN 0.415 nan 8.190 nan 0.000 0.460 26 S N 2.919 118.682 115.700 0.104 0.000 2.503 26 S HA 0.846 5.316 4.470 -0.000 0.000 0.301 26 S C 0.063 174.732 174.600 0.115 0.000 1.087 26 S CA -0.631 57.629 58.200 0.100 0.000 1.042 26 S CB 2.055 65.272 63.200 0.029 0.000 1.043 26 S HN 1.006 nan 8.310 nan 0.000 0.489 27 T N -1.329 113.315 114.554 0.150 0.000 2.716 27 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 27 T C 0.599 175.351 174.700 0.087 0.000 1.052 27 T CA -0.867 61.305 62.100 0.121 0.000 1.024 27 T CB 0.926 69.892 68.868 0.162 0.000 1.349 27 T HN 0.469 nan 8.240 nan 0.000 0.525 28 E N 0.209 120.447 120.200 0.063 0.000 2.347 28 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 28 E C 1.690 178.320 176.600 0.051 0.000 1.008 28 E CA 1.122 57.546 56.400 0.040 0.000 0.852 28 E CB -0.815 28.900 29.700 0.025 0.000 0.783 28 E HN 0.868 nan 8.360 nan 0.000 0.505 29 G N 0.701 109.565 108.800 0.107 0.000 2.985 29 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 29 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 29 G C 0.628 175.580 174.900 0.087 0.000 1.165 29 G CA 0.245 45.427 45.100 0.137 0.000 0.776 29 G HN 0.629 nan 8.290 nan 0.000 0.541 30 G N -1.631 107.156 108.800 -0.022 0.000 2.331 30 G HA2 0.156 4.116 3.960 -0.000 0.000 0.402 30 G HA3 0.156 4.116 3.960 -0.000 0.000 0.402 30 G C -1.298 173.338 174.900 -0.440 0.000 1.275 30 G CA -0.391 44.539 45.100 -0.284 0.000 1.003 30 G HN 0.626 nan 8.290 nan 0.000 0.500 31 V N 0.425 119.986 119.914 -0.588 0.000 2.435 31 V HA 0.717 4.837 4.120 -0.000 0.000 0.290 31 V C -0.619 175.062 176.094 -0.687 0.000 1.030 31 V CA -0.396 61.651 62.300 -0.422 0.000 0.881 31 V CB 1.125 32.824 31.823 -0.206 0.000 0.983 31 V HN 0.590 nan 8.190 nan 0.000 0.445 32 F N 3.883 123.820 119.950 -0.021 0.000 2.449 32 F HA 0.646 5.173 4.527 -0.000 0.000 0.342 32 F C 0.289 176.077 175.800 -0.020 0.000 1.127 32 F CA -0.552 57.436 58.000 -0.020 0.000 0.975 32 F CB 1.498 40.481 39.000 -0.029 0.000 1.146 32 F HN 0.342 nan 8.300 nan 0.000 0.444 33 R N 2.272 122.838 120.500 0.110 0.000 2.532 33 R HA 0.909 5.249 4.340 -0.000 0.000 0.295 33 R C -1.454 174.877 176.300 0.052 0.000 0.968 33 R CA -0.661 55.472 56.100 0.056 0.000 0.916 33 R CB 1.469 31.780 30.300 0.020 0.000 1.124 33 R HN 0.812 nan 8.270 nan 0.000 0.463 34 A N 2.417 125.244 122.820 0.011 0.000 2.459 34 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 34 A C -1.610 175.950 177.584 -0.041 0.000 1.039 34 A CA -0.552 51.467 52.037 -0.030 0.000 0.698 34 A CB 1.772 20.715 19.000 -0.095 0.000 1.261 34 A HN 0.807 nan 8.150 nan 0.000 0.405 35 A N 1.499 124.298 122.820 -0.035 0.000 2.342 35 A HA 0.789 5.109 4.320 -0.000 0.000 0.323 35 A C 0.013 177.571 177.584 -0.043 0.000 1.125 35 A CA -0.166 51.852 52.037 -0.032 0.000 0.785 35 A CB 1.046 20.038 19.000 -0.013 0.000 1.221 35 A HN 2.185 nan 8.150 nan 0.000 0.463 36 V N 0.379 120.265 119.914 -0.046 0.000 2.612 36 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 36 V C -2.527 173.551 176.094 -0.027 0.000 1.046 36 V CA -2.068 60.205 62.300 -0.045 0.000 0.946 36 V CB 1.287 33.078 31.823 -0.052 0.000 1.003 36 V HN 0.765 nan 8.190 nan 0.000 0.459 37 P HA 0.294 nan 4.420 nan 0.000 0.282 37 P C -0.186 177.102 177.300 -0.020 0.000 1.287 37 P CA -0.285 62.808 63.100 -0.012 0.000 0.792 37 P CB 0.913 32.613 31.700 -0.001 0.000 1.163 38 S N -1.395 114.292 115.700 -0.021 0.000 2.585 38 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 38 S C 0.623 175.212 174.600 -0.019 0.000 1.339 38 S CA 0.160 58.347 58.200 -0.021 0.000 1.028 38 S CB 0.221 63.409 63.200 -0.019 0.000 0.906 38 S HN 0.752 nan 8.310 nan 0.000 0.528 39 G N 0.517 109.309 108.800 -0.013 0.000 3.253 39 G HA2 0.761 4.721 3.960 -0.000 0.000 0.175 39 G HA3 0.761 4.721 3.960 -0.000 0.000 0.175 39 G C -1.110 173.789 174.900 -0.001 0.000 1.098 39 G CA -0.440 44.655 45.100 -0.008 0.000 0.790 39 G HN 1.396 nan 8.290 nan 0.000 0.648 40 A N -0.571 122.251 122.820 0.004 0.000 2.398 40 A HA 0.618 4.938 4.320 -0.000 0.000 0.301 40 A C 0.428 178.018 177.584 0.010 0.000 1.041 40 A CA 0.457 52.499 52.037 0.008 0.000 0.711 40 A CB 1.638 20.645 19.000 0.012 0.000 1.240 40 A HN 1.489 nan 8.150 nan 0.000 0.420 41 S N 0.359 116.065 115.700 0.010 0.000 2.575 41 S HA 0.291 4.761 4.470 -0.000 0.000 0.215 41 S C 0.643 175.249 174.600 0.011 0.000 0.966 41 S CA 0.722 58.928 58.200 0.010 0.000 0.911 41 S CB -0.570 62.636 63.200 0.010 0.000 0.780 41 S HN 1.756 nan 8.310 nan 0.000 0.514 42 T N -2.921 111.639 114.554 0.010 0.000 2.868 42 T HA 0.755 5.105 4.350 -0.000 0.000 0.306 42 T C -0.320 174.383 174.700 0.005 0.000 1.224 42 T CA -0.266 61.838 62.100 0.007 0.000 1.012 42 T CB 1.483 70.354 68.868 0.006 0.000 1.221 42 T HN 1.191 nan 8.240 nan 0.000 0.499 43 G N 0.326 109.122 108.800 -0.007 0.000 2.321 43 G HA2 0.321 4.281 3.960 -0.000 0.000 0.339 43 G HA3 0.321 4.281 3.960 -0.000 0.000 0.339 43 G C 0.043 174.904 174.900 -0.066 0.000 1.518 43 G CA -0.295 44.794 45.100 -0.018 0.000 0.994 43 G HN 1.649 nan 8.290 nan 0.000 0.668 44 I N -2.220 118.241 120.570 -0.182 0.000 3.883 44 I HA 0.406 4.576 4.170 -0.000 0.000 0.326 44 I C 1.023 176.862 176.117 -0.463 0.000 1.283 44 I CA 0.090 61.191 61.300 -0.331 0.000 1.161 44 I CB -0.061 37.657 38.000 -0.469 0.000 1.012 44 I HN 0.432 nan 8.210 nan 0.000 0.421 45 Y N 2.162 122.407 120.300 -0.092 0.000 2.817 45 Y HA 0.259 4.809 4.550 -0.000 0.000 0.257 45 Y C 1.312 177.191 175.900 -0.035 0.000 1.055 45 Y CA -0.496 57.514 58.100 -0.150 0.000 1.319 45 Y CB -0.384 37.880 38.460 -0.327 0.000 1.481 45 Y HN 0.142 nan 8.280 nan 0.000 0.471 46 E N 2.052 122.336 120.200 0.140 0.000 2.410 46 E HA 0.418 4.768 4.350 -0.000 0.000 0.255 46 E C -0.248 176.395 176.600 0.071 0.000 1.194 46 E CA -0.268 56.183 56.400 0.085 0.000 0.955 46 E CB 0.882 30.614 29.700 0.054 0.000 0.988 46 E HN 0.156 nan 8.360 nan 0.000 0.461 47 A N 2.210 125.067 122.820 0.061 0.000 2.409 47 A HA 0.313 4.633 4.320 -0.000 0.000 0.262 47 A C -0.042 177.565 177.584 0.038 0.000 1.113 47 A CA -0.508 51.562 52.037 0.055 0.000 0.790 47 A CB -0.090 18.940 19.000 0.050 0.000 1.046 47 A HN 0.522 nan 8.150 nan 0.000 0.496 48 L N 2.837 124.081 121.223 0.035 0.000 2.312 48 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 48 L C 0.619 177.499 176.870 0.016 0.000 1.070 48 L CA -0.367 54.488 54.840 0.024 0.000 0.805 48 L CB 1.026 43.099 42.059 0.023 0.000 1.174 48 L HN 0.771 nan 8.230 nan 0.000 0.434 49 E N 1.797 122.002 120.200 0.009 0.000 2.391 49 E HA 0.260 4.610 4.350 -0.000 0.000 0.255 49 E C -0.936 175.666 176.600 0.004 0.000 1.187 49 E CA -0.649 55.753 56.400 0.003 0.000 0.941 49 E CB 1.224 30.923 29.700 -0.002 0.000 1.010 49 E HN 0.197 nan 8.360 nan 0.000 0.458 50 L N 2.181 123.404 121.223 -0.000 0.000 2.294 50 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 50 L C -1.039 175.830 176.870 -0.001 0.000 1.015 50 L CA -0.255 54.586 54.840 0.001 0.000 0.831 50 L CB 0.650 42.709 42.059 0.001 0.000 1.217 50 L HN 0.311 nan 8.230 nan 0.000 0.420 51 R N 2.912 123.414 120.500 0.003 0.000 2.664 51 R HA 0.329 4.668 4.340 -0.000 0.000 0.286 51 R C 0.177 176.483 176.300 0.011 0.000 0.967 51 R CA -0.701 55.402 56.100 0.004 0.000 0.933 51 R CB 1.517 31.821 30.300 0.007 0.000 1.146 51 R HN 0.568 nan 8.270 nan 0.000 0.468 52 D N 1.934 122.343 120.400 0.016 0.000 2.144 52 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 52 D C -0.033 176.282 176.300 0.025 0.000 0.984 52 D CA 1.001 55.014 54.000 0.022 0.000 0.834 52 D CB 0.150 40.969 40.800 0.032 0.000 0.955 52 D HN 0.469 nan 8.370 nan 0.000 0.465 53 K N 0.482 120.899 120.400 0.029 0.000 3.117 53 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 53 K C -0.638 175.980 176.600 0.030 0.000 1.098 53 K CA 0.449 56.753 56.287 0.028 0.000 0.785 53 K CB -1.315 31.198 32.500 0.021 0.000 1.242 53 K HN 0.150 nan 8.250 nan 0.000 0.491 54 D N 0.820 121.243 120.400 0.038 0.000 2.380 54 D HA 0.121 4.761 4.640 -0.000 0.000 0.230 54 D C -1.014 175.308 176.300 0.035 0.000 1.154 54 D CA -2.438 51.584 54.000 0.036 0.000 0.859 54 D CB 1.167 41.992 40.800 0.042 0.000 1.045 54 D HN -0.034 nan 8.370 nan 0.000 0.495 55 P HA -0.160 nan 4.420 nan 0.000 0.218 55 P C 0.594 177.905 177.300 0.018 0.000 1.146 55 P CA 0.955 64.068 63.100 0.023 0.000 0.813 55 P CB 0.399 32.109 31.700 0.016 0.000 0.778 56 K N -0.635 119.773 120.400 0.014 0.000 2.397 56 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 56 K C 0.622 177.216 176.600 -0.011 0.000 1.022 56 K CA -0.020 56.267 56.287 -0.000 0.000 1.141 56 K CB 0.783 33.281 32.500 -0.004 0.000 0.857 56 K HN 0.257 nan 8.250 nan 0.000 0.514 57 R N 0.019 120.528 120.500 0.015 0.000 2.502 57 R HA 0.189 4.529 4.340 -0.000 0.000 0.300 57 R C -0.777 175.591 176.300 0.112 0.000 0.984 57 R CA -0.796 55.313 56.100 0.015 0.000 0.882 57 R CB 1.047 31.392 30.300 0.075 0.000 1.180 57 R HN 0.016 nan 8.270 nan 0.000 0.444 58 Y N 3.307 123.613 120.300 0.009 0.000 3.305 58 Y HA -0.296 4.254 4.550 -0.000 0.000 0.214 58 Y C 0.447 176.353 175.900 0.010 0.000 1.185 58 Y CA 0.793 58.899 58.100 0.009 0.000 1.326 58 Y CB -1.459 37.006 38.460 0.009 0.000 1.367 58 Y HN 0.737 nan 8.280 nan 0.000 0.588 59 L N -1.481 119.810 121.223 0.113 0.000 3.678 59 L HA -0.358 3.982 4.340 -0.000 0.000 0.425 59 L C 1.453 178.370 176.870 0.078 0.000 1.240 59 L CA 1.001 55.888 54.840 0.079 0.000 0.876 59 L CB -1.759 40.346 42.059 0.076 0.000 1.766 59 L HN 0.930 nan 8.230 nan 0.000 0.917 60 G N -0.623 108.228 108.800 0.084 0.000 2.155 60 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 60 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 60 G C 0.667 175.604 174.900 0.062 0.000 0.983 60 G CA 0.720 45.859 45.100 0.066 0.000 0.676 60 G HN 0.568 nan 8.290 nan 0.000 0.528 61 K N 0.498 120.947 120.400 0.082 0.000 2.437 61 K HA 0.364 4.684 4.320 -0.000 0.000 0.205 61 K C 1.612 178.208 176.600 -0.006 0.000 1.026 61 K CA 0.095 56.403 56.287 0.034 0.000 1.153 61 K CB 0.721 33.235 32.500 0.023 0.000 0.863 61 K HN 0.388 nan 8.250 nan 0.000 0.502 62 G N 0.726 109.552 108.800 0.044 0.000 2.667 62 G HA2 0.188 4.148 3.960 -0.000 0.000 0.250 62 G HA3 0.188 4.148 3.960 -0.000 0.000 0.250 62 G C 0.533 175.423 174.900 -0.017 0.000 1.212 62 G CA -0.311 44.797 45.100 0.014 0.000 0.874 62 G HN 0.124 nan 8.290 nan 0.000 0.561 63 V N -0.968 118.928 119.914 -0.031 0.000 3.070 63 V HA 0.309 4.429 4.120 -0.000 0.000 0.355 63 V C 1.516 177.604 176.094 -0.011 0.000 1.400 63 V CA -0.193 62.092 62.300 -0.025 0.000 1.170 63 V CB -0.545 31.250 31.823 -0.046 0.000 1.169 63 V HN 0.596 nan 8.190 nan 0.000 0.554 64 L N -0.042 121.184 121.223 0.006 0.000 2.083 64 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 64 L C 2.546 179.420 176.870 0.007 0.000 1.083 64 L CA 1.916 56.763 54.840 0.011 0.000 0.752 64 L CB -0.639 41.435 42.059 0.025 0.000 0.899 64 L HN 0.420 nan 8.230 nan 0.000 0.433 65 N N 0.560 119.265 118.700 0.007 0.000 2.104 65 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 65 N C 1.908 177.418 175.510 0.000 0.000 1.024 65 N CA 1.629 54.683 53.050 0.005 0.000 0.853 65 N CB -0.414 38.077 38.487 0.007 0.000 1.008 65 N HN 0.322 nan 8.380 nan 0.000 0.424 66 A N 0.595 123.413 122.820 -0.004 0.000 1.902 66 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 66 A C 2.457 180.035 177.584 -0.009 0.000 1.181 66 A CA 1.390 53.422 52.037 -0.008 0.000 0.623 66 A CB -0.811 18.180 19.000 -0.014 0.000 0.818 66 A HN 0.116 nan 8.150 nan 0.000 0.443 67 V N -0.100 119.809 119.914 -0.009 0.000 2.407 67 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 67 V C 2.551 178.643 176.094 -0.004 0.000 1.055 67 V CA 2.368 64.663 62.300 -0.008 0.000 1.049 67 V CB -0.647 31.173 31.823 -0.006 0.000 0.662 67 V HN 0.688 nan 8.190 nan 0.000 0.455 68 E N 0.124 120.323 120.200 -0.001 0.000 2.152 68 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 68 E C 2.038 178.637 176.600 -0.002 0.000 0.983 68 E CA 0.865 57.265 56.400 0.000 0.000 0.818 68 E CB -0.162 29.540 29.700 0.003 0.000 0.758 68 E HN 0.375 nan 8.360 nan 0.000 0.467 69 I N 0.297 120.865 120.570 -0.003 0.000 2.163 69 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 69 I C 2.212 178.325 176.117 -0.007 0.000 1.085 69 I CA 0.888 62.185 61.300 -0.004 0.000 1.347 69 I CB -1.123 36.874 38.000 -0.005 0.000 1.044 69 I HN 0.075 nan 8.210 nan 0.000 0.408 70 V N 1.059 120.968 119.914 -0.008 0.000 2.287 70 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 70 V C 2.776 178.865 176.094 -0.007 0.000 1.053 70 V CA 2.162 64.456 62.300 -0.010 0.000 1.027 70 V CB -0.867 30.950 31.823 -0.011 0.000 0.646 70 V HN 0.424 nan 8.190 nan 0.000 0.447 71 R N -0.228 120.269 120.500 -0.005 0.000 2.081 71 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 71 R C 2.208 178.506 176.300 -0.003 0.000 1.131 71 R CA 1.953 58.051 56.100 -0.003 0.000 0.960 71 R CB -0.093 30.206 30.300 -0.002 0.000 0.856 71 R HN 0.607 nan 8.270 nan 0.000 0.436 72 Q N -1.349 118.449 119.800 -0.003 0.000 2.391 72 Q HA 0.026 4.366 4.340 -0.000 0.000 0.211 72 Q C 1.229 177.227 176.000 -0.004 0.000 0.908 72 Q CA 0.407 56.209 55.803 -0.002 0.000 0.920 72 Q CB 0.811 29.548 28.738 -0.001 0.000 1.056 72 Q HN 0.296 nan 8.270 nan 0.000 0.523 73 E N 0.032 120.229 120.200 -0.005 0.000 2.288 73 E HA 0.050 4.400 4.350 -0.000 0.000 0.200 73 E C 1.971 178.565 176.600 -0.009 0.000 0.880 73 E CA 0.304 56.700 56.400 -0.007 0.000 0.971 73 E CB 0.410 30.106 29.700 -0.007 0.000 0.954 73 E HN 0.149 nan 8.360 nan 0.000 0.489 74 I N 1.933 122.497 120.570 -0.011 0.000 2.162 74 I HA -0.143 4.027 4.170 -0.000 0.000 0.238 74 I C 2.560 178.670 176.117 -0.011 0.000 1.076 74 I CA 1.028 62.320 61.300 -0.013 0.000 1.353 74 I CB -1.076 36.915 38.000 -0.015 0.000 1.063 74 I HN 0.103 nan 8.210 nan 0.000 0.408 75 K N 1.590 121.985 120.400 -0.008 0.000 2.015 75 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 75 K C -0.509 176.088 176.600 -0.005 0.000 1.052 75 K CA 2.445 58.729 56.287 -0.005 0.000 0.937 75 K CB -1.111 31.387 32.500 -0.003 0.000 0.719 75 K HN 0.151 nan 8.250 nan 0.000 0.446 76 P HA -0.127 nan 4.420 nan 0.000 0.218 76 P C 0.765 178.061 177.300 -0.007 0.000 1.148 76 P CA 1.839 64.936 63.100 -0.005 0.000 0.822 76 P CB -0.055 31.642 31.700 -0.005 0.000 0.784 77 A N -0.987 121.828 122.820 -0.009 0.000 1.968 77 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 77 A C 2.060 179.637 177.584 -0.012 0.000 1.169 77 A CA 1.134 53.164 52.037 -0.011 0.000 0.638 77 A CB -1.264 17.727 19.000 -0.014 0.000 0.812 77 A HN 0.146 nan 8.150 nan 0.000 0.446 78 L N -0.508 120.708 121.223 -0.011 0.000 2.463 78 L HA 0.213 4.553 4.340 -0.000 0.000 0.219 78 L C 0.139 177.005 176.870 -0.007 0.000 1.088 78 L CA -0.313 54.521 54.840 -0.010 0.000 0.849 78 L CB -0.323 41.729 42.059 -0.011 0.000 1.012 78 L HN 0.211 nan 8.230 nan 0.000 0.468 79 L N 1.287 122.507 121.223 -0.004 0.000 2.601 79 L HA -0.023 4.317 4.340 -0.000 0.000 0.277 79 L C 1.378 178.246 176.870 -0.003 0.000 1.219 79 L CA 1.051 55.890 54.840 -0.002 0.000 0.915 79 L CB -0.073 41.986 42.059 -0.001 0.000 1.160 79 L HN 0.439 nan 8.230 nan 0.000 0.494 80 G N 1.805 110.604 108.800 -0.002 0.000 2.217 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 80 G C 0.362 175.260 174.900 -0.005 0.000 0.990 80 G CA -0.401 44.697 45.100 -0.002 0.000 0.627 80 G HN 0.465 nan 8.290 nan 0.000 0.522 81 K N 1.125 121.521 120.400 -0.007 0.000 2.168 81 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 81 K C -0.299 176.295 176.600 -0.011 0.000 1.010 81 K CA -0.602 55.679 56.287 -0.009 0.000 0.929 81 K CB 0.894 33.388 32.500 -0.011 0.000 0.998 81 K HN 0.254 nan 8.250 nan 0.000 0.479 82 D N 2.492 122.884 120.400 -0.012 0.000 2.348 82 D HA 0.079 4.719 4.640 -0.000 0.000 0.253 82 D C -1.498 174.788 176.300 -0.023 0.000 1.161 82 D CA -2.043 51.947 54.000 -0.017 0.000 0.876 82 D CB 1.006 41.800 40.800 -0.011 0.000 1.160 82 D HN 0.102 nan 8.370 nan 0.000 0.459 83 P HA -0.072 nan 4.420 nan 0.000 0.225 83 P C 1.146 178.420 177.300 -0.043 0.000 1.148 83 P CA 0.414 63.475 63.100 -0.064 0.000 0.779 83 P CB 0.085 31.709 31.700 -0.128 0.000 0.780 84 C N -0.377 118.910 119.300 -0.021 0.000 2.446 84 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 84 C C 1.512 176.559 174.990 0.095 0.000 1.366 84 C CA 0.314 59.373 59.018 0.068 0.000 1.763 84 C CB -1.806 25.970 27.740 0.059 0.000 1.929 84 C HN 0.228 nan 8.230 nan 0.000 0.509 85 D N 0.783 121.206 120.400 0.039 0.000 2.671 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 85 D C 1.469 177.783 176.300 0.023 0.000 1.102 85 D CA 0.237 54.252 54.000 0.024 0.000 1.044 85 D CB -0.056 40.748 40.800 0.006 0.000 1.113 85 D HN 0.337 nan 8.370 nan 0.000 0.480 86 Q N 2.119 121.946 119.800 0.045 0.000 2.077 86 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 86 Q C 1.781 177.785 176.000 0.007 0.000 0.989 86 Q CA 1.820 57.646 55.803 0.038 0.000 0.853 86 Q CB 0.009 28.781 28.738 0.057 0.000 0.907 86 Q HN 0.389 nan 8.270 nan 0.000 0.418 87 K N -1.372 119.026 120.400 -0.003 0.000 2.057 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 87 K C 1.927 178.515 176.600 -0.019 0.000 1.049 87 K CA 1.340 57.618 56.287 -0.014 0.000 0.931 87 K CB -0.588 31.901 32.500 -0.017 0.000 0.714 87 K HN 0.377 nan 8.250 nan 0.000 0.440 88 G N 1.171 109.962 108.800 -0.015 0.000 2.422 88 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 88 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 88 G C 1.475 176.360 174.900 -0.025 0.000 1.146 88 G CA 0.814 45.902 45.100 -0.020 0.000 0.769 88 G HN 0.252 nan 8.290 nan 0.000 0.547 89 I N 0.744 121.302 120.570 -0.020 0.000 2.233 89 I HA -0.072 4.098 4.170 -0.000 0.000 0.243 89 I C 2.212 178.309 176.117 -0.034 0.000 1.093 89 I CA 0.949 62.234 61.300 -0.024 0.000 1.380 89 I CB -0.182 37.808 38.000 -0.017 0.000 1.067 89 I HN 0.015 nan 8.210 nan 0.000 0.413 90 D N 0.755 121.137 120.400 -0.031 0.000 2.117 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 90 D C 2.208 178.469 176.300 -0.065 0.000 0.987 90 D CA 1.343 55.319 54.000 -0.040 0.000 0.829 90 D CB -0.114 40.669 40.800 -0.028 0.000 0.961 90 D HN 0.202 nan 8.370 nan 0.000 0.460 91 M N -0.039 119.520 119.600 -0.068 0.000 2.349 91 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 91 M C 2.110 178.344 176.300 -0.110 0.000 1.076 91 M CA 0.381 55.619 55.300 -0.103 0.000 1.126 91 M CB -0.771 31.780 32.600 -0.082 0.000 1.392 91 M HN 0.044 nan 8.290 nan 0.000 0.440 92 L N 0.573 121.751 121.223 -0.075 0.000 2.083 92 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 92 L C 2.174 178.999 176.870 -0.074 0.000 1.083 92 L CA 1.787 56.588 54.840 -0.065 0.000 0.752 92 L CB -0.431 41.602 42.059 -0.044 0.000 0.899 92 L HN 0.215 nan 8.230 nan 0.000 0.433 93 M N -2.296 117.259 119.600 -0.074 0.000 2.160 93 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 93 M C 2.056 178.297 176.300 -0.098 0.000 1.073 93 M CA 1.311 56.569 55.300 -0.069 0.000 1.142 93 M CB -0.279 32.289 32.600 -0.053 0.000 1.358 93 M HN 0.082 nan 8.290 nan 0.000 0.422 94 V N 0.424 120.253 119.914 -0.141 0.000 2.453 94 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 94 V C 1.788 177.634 176.094 -0.414 0.000 1.048 94 V CA 1.781 63.949 62.300 -0.219 0.000 1.049 94 V CB -0.636 31.051 31.823 -0.227 0.000 0.672 94 V HN 0.481 nan 8.190 nan 0.000 0.457 95 E N -1.089 118.862 120.200 -0.415 0.000 2.340 95 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 95 E C 2.084 178.577 176.600 -0.179 0.000 0.961 95 E CA 0.269 56.389 56.400 -0.467 0.000 0.905 95 E CB 0.243 29.690 29.700 -0.422 0.000 0.884 95 E HN 0.634 nan 8.360 nan 0.000 0.491 96 Q N 0.275 120.003 119.800 -0.120 0.000 2.389 96 Q HA 0.152 4.492 4.340 -0.000 0.000 0.201 96 Q C 2.328 178.304 176.000 -0.040 0.000 0.956 96 Q CA 0.183 55.951 55.803 -0.058 0.000 0.871 96 Q CB 0.244 28.953 28.738 -0.047 0.000 0.990 96 Q HN 0.136 nan 8.270 nan 0.000 0.554 97 L N 1.155 122.351 121.223 -0.044 0.000 2.046 97 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 97 L C 2.166 179.024 176.870 -0.020 0.000 1.077 97 L CA 1.151 55.974 54.840 -0.028 0.000 0.747 97 L CB -0.346 41.696 42.059 -0.029 0.000 0.896 97 L HN 0.357 nan 8.230 nan 0.000 0.432 98 D N -0.828 119.554 120.400 -0.030 0.000 2.454 98 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 98 D C 1.630 177.942 176.300 0.020 0.000 1.143 98 D CA 1.455 55.452 54.000 -0.006 0.000 0.972 98 D CB 0.365 41.160 40.800 -0.008 0.000 1.070 98 D HN 0.206 nan 8.370 nan 0.000 0.433 99 G N 0.255 109.069 108.800 0.024 0.000 2.205 99 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 99 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 99 G C 0.629 175.669 174.900 0.234 0.000 0.980 99 G CA 1.277 46.454 45.100 0.128 0.000 0.632 99 G HN 0.741 nan 8.290 nan 0.000 0.533 100 T N -0.686 113.968 114.554 0.166 0.000 2.926 100 T HA 0.545 4.895 4.350 -0.000 0.000 0.307 100 T C 0.003 174.801 174.700 0.162 0.000 1.059 100 T CA 0.780 62.958 62.100 0.129 0.000 1.122 100 T CB 1.677 70.593 68.868 0.080 0.000 0.972 100 T HN 1.299 nan 8.240 nan 0.000 0.545 101 K N 0.725 121.158 120.400 0.055 0.000 2.578 101 K HA 0.567 4.887 4.320 -0.000 0.000 0.287 101 K C -1.223 175.358 176.600 -0.033 0.000 1.010 101 K CA -1.122 55.149 56.287 -0.027 0.000 0.889 101 K CB 1.179 33.540 32.500 -0.231 0.000 1.514 101 K HN 0.686 nan 8.250 nan 0.000 0.424 102 N N -0.266 118.414 118.700 -0.033 0.000 3.201 102 N HA 0.215 4.955 4.740 -0.000 0.000 0.344 102 N C -0.233 175.237 175.510 -0.067 0.000 1.465 102 N CA -0.755 52.288 53.050 -0.012 0.000 0.731 102 N CB 0.259 38.783 38.487 0.061 0.000 1.677 102 N HN 0.649 nan 8.380 nan 0.000 0.631 103 E N -1.439 118.704 120.200 -0.094 0.000 2.511 103 E HA 0.114 4.464 4.350 -0.000 0.000 0.196 103 E C -0.424 175.843 176.600 -0.555 0.000 1.066 103 E CA 0.513 56.715 56.400 -0.331 0.000 0.871 103 E CB -0.325 29.123 29.700 -0.421 0.000 0.863 103 E HN 0.572 nan 8.360 nan 0.000 0.520 104 W N -0.097 121.184 121.300 -0.032 0.000 2.653 104 W HA 0.496 5.156 4.660 -0.000 0.000 0.391 104 W C 0.697 177.211 176.519 -0.008 0.000 0.962 104 W CA 0.166 57.523 57.345 0.019 0.000 1.900 104 W CB 0.793 30.327 29.460 0.124 0.000 1.176 104 W HN 0.107 nan 8.180 nan 0.000 0.582 105 G N -0.235 108.592 108.800 0.045 0.000 2.373 105 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.634 105 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.634 105 G C -1.414 173.437 174.900 -0.081 0.000 1.267 105 G CA -1.462 43.610 45.100 -0.048 0.000 1.008 105 G HN -0.115 nan 8.290 nan 0.000 0.497 106 Y N 1.339 121.672 120.300 0.056 0.000 2.465 106 Y HA 0.352 4.902 4.550 -0.000 0.000 0.331 106 Y C 2.108 178.038 175.900 0.049 0.000 1.102 106 Y CA 0.775 58.899 58.100 0.040 0.000 1.358 106 Y CB 1.373 39.849 38.460 0.026 0.000 1.213 106 Y HN 0.767 nan 8.280 nan 0.000 0.525 107 S N 1.329 117.134 115.700 0.175 0.000 2.446 107 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 107 S C 0.567 175.226 174.600 0.100 0.000 1.016 107 S CA 0.370 58.640 58.200 0.117 0.000 0.943 107 S CB -0.272 62.976 63.200 0.080 0.000 0.786 107 S HN 0.767 nan 8.310 nan 0.000 0.508 108 K N 0.495 120.960 120.400 0.109 0.000 3.167 108 K HA -0.128 4.192 4.320 -0.000 0.000 0.272 108 K C 0.816 177.443 176.600 0.044 0.000 1.137 108 K CA 0.636 56.961 56.287 0.064 0.000 0.800 108 K CB -2.339 30.191 32.500 0.049 0.000 1.253 108 K HN 0.365 nan 8.250 nan 0.000 0.497 109 S N 0.326 116.055 115.700 0.048 0.000 2.377 109 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 109 S C 1.824 176.438 174.600 0.024 0.000 1.030 109 S CA 1.224 59.444 58.200 0.033 0.000 0.970 109 S CB 0.016 63.237 63.200 0.034 0.000 0.830 109 S HN 0.472 nan 8.310 nan 0.000 0.473 110 K N 1.151 121.566 120.400 0.026 0.000 2.001 110 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 110 K C 1.832 178.438 176.600 0.010 0.000 1.048 110 K CA 1.118 57.415 56.287 0.017 0.000 0.932 110 K CB -0.167 32.344 32.500 0.018 0.000 0.715 110 K HN 0.271 nan 8.250 nan 0.000 0.437 111 L N -0.415 120.813 121.223 0.008 0.000 2.307 111 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 111 L C 0.642 177.511 176.870 -0.001 0.000 1.099 111 L CA 0.272 55.111 54.840 -0.000 0.000 0.816 111 L CB -0.080 41.975 42.059 -0.007 0.000 0.952 111 L HN 0.498 nan 8.230 nan 0.000 0.455 112 G N -0.609 108.194 108.800 0.004 0.000 3.209 112 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 112 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 112 G C 0.555 175.455 174.900 -0.001 0.000 1.065 112 G CA -0.335 44.766 45.100 0.003 0.000 0.812 112 G HN 0.167 nan 8.290 nan 0.000 0.573 113 A N 2.339 125.162 122.820 0.005 0.000 1.948 113 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 113 A C 2.380 179.957 177.584 -0.012 0.000 1.177 113 A CA 2.519 54.557 52.037 0.002 0.000 0.636 113 A CB -0.440 18.566 19.000 0.010 0.000 0.815 113 A HN 1.692 nan 8.150 nan 0.000 0.449 114 N N 0.919 119.610 118.700 -0.015 0.000 2.142 114 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 114 N C 1.681 177.172 175.510 -0.031 0.000 1.023 114 N CA 1.937 54.972 53.050 -0.025 0.000 0.852 114 N CB -1.048 37.424 38.487 -0.025 0.000 0.998 114 N HN 0.373 nan 8.380 nan 0.000 0.424 115 A N 1.402 124.207 122.820 -0.025 0.000 1.877 115 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 115 A C 2.441 180.005 177.584 -0.032 0.000 1.186 115 A CA 1.189 53.211 52.037 -0.026 0.000 0.620 115 A CB -0.786 18.202 19.000 -0.019 0.000 0.822 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 I N -1.007 119.545 120.570 -0.030 0.000 2.252 116 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 116 I C 2.424 178.511 176.117 -0.049 0.000 1.102 116 I CA 1.113 62.392 61.300 -0.035 0.000 1.385 116 I CB -0.273 37.710 38.000 -0.029 0.000 1.064 116 I HN 0.361 nan 8.210 nan 0.000 0.414 117 L N 1.208 122.399 121.223 -0.053 0.000 2.093 117 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 117 L C 2.330 179.130 176.870 -0.116 0.000 1.085 117 L CA 1.996 56.788 54.840 -0.080 0.000 0.755 117 L CB -1.071 40.946 42.059 -0.071 0.000 0.904 117 L HN 0.165 nan 8.230 nan 0.000 0.435 118 G N -1.190 107.556 108.800 -0.090 0.000 2.418 118 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 118 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 118 G C 1.490 176.338 174.900 -0.087 0.000 1.158 118 G CA 1.082 46.126 45.100 -0.093 0.000 0.771 118 G HN 0.324 nan 8.290 nan 0.000 0.545 119 V N 0.615 120.489 119.914 -0.065 0.000 2.379 119 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 119 V C 2.988 179.044 176.094 -0.063 0.000 1.044 119 V CA 2.076 64.346 62.300 -0.051 0.000 1.036 119 V CB -0.313 31.487 31.823 -0.037 0.000 0.664 119 V HN 0.472 nan 8.190 nan 0.000 0.453 120 S N -0.194 115.461 115.700 -0.075 0.000 2.359 120 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 120 S C 1.919 176.455 174.600 -0.108 0.000 1.035 120 S CA 1.862 60.018 58.200 -0.073 0.000 1.018 120 S CB -0.336 62.823 63.200 -0.069 0.000 0.876 120 S HN 0.518 nan 8.310 nan 0.000 0.448 121 I N 1.303 121.746 120.570 -0.213 0.000 2.286 121 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 121 I C 2.792 178.808 176.117 -0.168 0.000 1.104 121 I CA 0.969 62.051 61.300 -0.363 0.000 1.397 121 I CB -0.575 36.999 38.000 -0.710 0.000 1.072 121 I HN 0.373 nan 8.210 nan 0.000 0.417 122 A N 0.203 122.961 122.820 -0.103 0.000 1.877 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 122 A C 2.463 180.029 177.584 -0.030 0.000 1.186 122 A CA 1.852 53.879 52.037 -0.017 0.000 0.620 122 A CB -1.229 17.776 19.000 0.008 0.000 0.822 122 A HN 0.528 nan 8.150 nan 0.000 0.443 123 C N -1.677 117.593 119.300 -0.051 0.000 2.429 123 C HA -0.156 4.303 4.460 -0.000 0.000 0.277 123 C C 2.955 177.877 174.990 -0.113 0.000 1.262 123 C CA 0.719 59.690 59.018 -0.078 0.000 1.733 123 C CB -1.775 25.938 27.740 -0.045 0.000 2.010 123 C HN 0.779 nan 8.230 nan 0.000 0.483 124 C N 1.142 120.424 119.300 -0.030 0.000 2.413 124 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 124 C C 2.972 177.912 174.990 -0.082 0.000 1.265 124 C CA 1.168 60.229 59.018 0.072 0.000 1.752 124 C CB -1.309 26.554 27.740 0.204 0.000 1.998 124 C HN 0.581 nan 8.230 nan 0.000 0.489 125 R N 0.312 120.753 120.500 -0.098 0.000 2.090 125 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 125 R C 2.441 178.322 176.300 -0.698 0.000 1.110 125 R CA 1.395 57.390 56.100 -0.175 0.000 0.973 125 R CB -0.439 29.903 30.300 0.070 0.000 0.869 125 R HN 0.612 nan 8.270 nan 0.000 0.440 126 A N 0.674 122.955 122.820 -0.898 0.000 1.930 126 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 126 A C 2.328 179.393 177.584 -0.865 0.000 1.175 126 A CA 1.576 52.734 52.037 -1.465 0.000 0.627 126 A CB -0.884 17.671 19.000 -0.741 0.000 0.815 126 A HN 0.438 nan 8.150 nan 0.000 0.443 127 G N -0.323 108.091 108.800 -0.645 0.000 2.418 127 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 127 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 127 G C 1.766 176.012 174.900 -1.090 0.000 1.158 127 G CA 1.444 46.127 45.100 -0.695 0.000 0.771 127 G HN 0.762 nan 8.290 nan 0.000 0.545 128 A N 1.328 123.370 122.820 -1.297 0.000 1.883 128 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 128 A C 2.847 180.150 177.584 -0.467 0.000 1.186 128 A CA 2.567 54.047 52.037 -0.928 0.000 0.624 128 A CB -0.943 17.788 19.000 -0.449 0.000 0.822 128 A HN 0.865 nan 8.150 nan 0.000 0.444 129 A N -0.917 121.645 122.820 -0.430 0.000 1.902 129 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 129 A C 2.493 179.976 177.584 -0.168 0.000 1.181 129 A CA 2.300 54.212 52.037 -0.209 0.000 0.623 129 A CB -1.067 17.858 19.000 -0.125 0.000 0.818 129 A HN 0.604 nan 8.150 nan 0.000 0.443 130 S N -0.459 115.092 115.700 -0.249 0.000 2.353 130 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 130 S C 1.963 176.498 174.600 -0.109 0.000 1.035 130 S CA 1.692 59.802 58.200 -0.150 0.000 1.025 130 S CB -0.286 62.813 63.200 -0.168 0.000 0.902 130 S HN 0.470 nan 8.310 nan 0.000 0.440 131 K N 0.598 120.914 120.400 -0.140 0.000 2.442 131 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 131 K C 1.296 177.869 176.600 -0.045 0.000 1.042 131 K CA 0.745 56.999 56.287 -0.055 0.000 0.958 131 K CB -1.027 31.482 32.500 0.016 0.000 0.766 131 K HN 0.615 nan 8.250 nan 0.000 0.474 132 G N 1.602 110.359 108.800 -0.071 0.000 2.298 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 132 G C -0.298 174.574 174.900 -0.047 0.000 1.075 132 G CA 0.065 45.138 45.100 -0.045 0.000 0.960 132 G HN 0.212 nan 8.290 nan 0.000 0.502 133 L N -0.091 121.089 121.223 -0.073 0.000 2.388 133 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 133 L C -2.000 174.788 176.870 -0.137 0.000 0.998 133 L CA -2.576 52.214 54.840 -0.084 0.000 0.817 133 L CB 2.594 44.637 42.059 -0.028 0.000 1.338 133 L HN -0.068 nan 8.230 nan 0.000 0.414 134 P HA 0.018 nan 4.420 nan 0.000 0.269 134 P C 0.609 177.712 177.300 -0.327 0.000 1.209 134 P CA -0.423 62.480 63.100 -0.329 0.000 0.776 134 P CB 1.028 32.336 31.700 -0.652 0.000 0.876 135 L N 3.782 124.920 121.223 -0.142 0.000 2.051 135 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 135 L C 2.484 179.354 176.870 -0.001 0.000 1.076 135 L CA 2.061 56.900 54.840 -0.003 0.000 0.758 135 L CB -1.736 40.373 42.059 0.084 0.000 0.890 135 L HN 0.479 nan 8.230 nan 0.000 0.433 136 Y N -1.414 118.892 120.300 0.010 0.000 2.181 136 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 136 Y C 2.319 178.216 175.900 -0.004 0.000 1.146 136 Y CA 1.498 59.582 58.100 -0.028 0.000 1.164 136 Y CB -1.201 37.234 38.460 -0.042 0.000 0.982 136 Y HN 0.072 nan 8.280 nan 0.000 0.515 137 K N -0.357 119.862 120.400 -0.303 0.000 2.097 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 137 K C 2.031 178.605 176.600 -0.043 0.000 1.050 137 K CA 1.600 57.812 56.287 -0.124 0.000 0.938 137 K CB -0.528 31.853 32.500 -0.199 0.000 0.718 137 K HN 0.462 nan 8.250 nan 0.000 0.442 138 Y N 1.632 121.846 120.300 -0.143 0.000 2.181 138 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 138 Y C 1.869 177.739 175.900 -0.049 0.000 1.146 138 Y CA 1.307 59.354 58.100 -0.088 0.000 1.164 138 Y CB -0.013 38.394 38.460 -0.090 0.000 0.982 138 Y HN -0.064 nan 8.280 nan 0.000 0.515 139 I N 0.058 120.586 120.570 -0.070 0.000 2.286 139 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 139 I C 2.672 178.707 176.117 -0.137 0.000 1.115 139 I CA 1.037 62.268 61.300 -0.116 0.000 1.392 139 I CB -0.721 37.258 38.000 -0.034 0.000 1.065 139 I HN 0.352 nan 8.210 nan 0.000 0.418 140 A N 1.149 123.917 122.820 -0.086 0.000 1.883 140 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 140 A C 2.475 179.993 177.584 -0.110 0.000 1.186 140 A CA 2.637 54.632 52.037 -0.070 0.000 0.624 140 A CB -1.282 17.703 19.000 -0.024 0.000 0.822 140 A HN 0.529 nan 8.150 nan 0.000 0.444 141 T N -1.525 112.936 114.554 -0.156 0.000 2.833 141 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 141 T C 1.789 176.364 174.700 -0.209 0.000 1.054 141 T CA 1.446 63.446 62.100 -0.168 0.000 1.135 141 T CB -0.546 68.222 68.868 -0.167 0.000 0.869 141 T HN 0.308 nan 8.240 nan 0.000 0.466 142 L N 0.739 121.782 121.223 -0.300 0.000 2.093 142 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 142 L C 3.163 179.950 176.870 -0.139 0.000 1.085 142 L CA 1.134 55.824 54.840 -0.249 0.000 0.755 142 L CB -0.600 41.283 42.059 -0.293 0.000 0.904 142 L HN 0.387 nan 8.230 nan 0.000 0.435 143 A N -0.357 122.393 122.820 -0.117 0.000 2.238 143 A HA 0.245 4.565 4.320 -0.000 0.000 0.208 143 A C 1.680 179.224 177.584 -0.066 0.000 1.177 143 A CA 0.695 52.687 52.037 -0.076 0.000 0.804 143 A CB -0.533 18.430 19.000 -0.063 0.000 0.823 143 A HN 0.517 nan 8.150 nan 0.000 0.482 144 G N -0.387 108.368 108.800 -0.075 0.000 2.176 144 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.252 144 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.252 144 G C 0.033 174.903 174.900 -0.050 0.000 1.024 144 G CA 0.668 45.732 45.100 -0.059 0.000 0.755 144 G HN 0.604 nan 8.290 nan 0.000 0.507 145 K N 0.410 120.778 120.400 -0.054 0.000 2.156 145 K HA 0.606 4.926 4.320 -0.000 0.000 0.250 145 K C 0.928 177.505 176.600 -0.039 0.000 0.955 145 K CA -0.156 56.103 56.287 -0.046 0.000 0.855 145 K CB 1.232 33.704 32.500 -0.048 0.000 1.101 145 K HN 0.305 nan 8.250 nan 0.000 0.434 146 T N -1.311 113.223 114.554 -0.033 0.000 2.926 146 T HA 0.178 4.528 4.350 -0.000 0.000 0.307 146 T C 1.150 175.843 174.700 -0.011 0.000 1.059 146 T CA -0.475 61.611 62.100 -0.023 0.000 1.122 146 T CB 0.100 68.953 68.868 -0.024 0.000 0.972 146 T HN 0.672 nan 8.240 nan 0.000 0.545 147 I N -1.538 119.031 120.570 -0.001 0.000 3.941 147 I HA 0.269 4.439 4.170 -0.000 0.000 0.335 147 I C 0.691 176.827 176.117 0.031 0.000 1.402 147 I CA -0.544 60.769 61.300 0.021 0.000 1.112 147 I CB -0.155 37.852 38.000 0.012 0.000 1.043 147 I HN 0.614 nan 8.210 nan 0.000 0.395 148 D N 2.016 122.426 120.400 0.016 0.000 2.297 148 D HA -0.050 4.590 4.640 -0.000 0.000 0.233 148 D C 0.604 176.914 176.300 0.018 0.000 1.056 148 D CA 0.949 54.959 54.000 0.017 0.000 0.938 148 D CB -0.321 40.483 40.800 0.008 0.000 1.048 148 D HN 0.023 nan 8.370 nan 0.000 0.442 149 K N 0.928 121.328 120.400 0.001 0.000 2.231 149 K HA 0.299 4.619 4.320 -0.000 0.000 0.255 149 K C -0.034 176.561 176.600 -0.009 0.000 1.108 149 K CA -0.099 56.185 56.287 -0.004 0.000 0.997 149 K CB 0.523 33.012 32.500 -0.019 0.000 1.549 149 K HN 0.398 nan 8.250 nan 0.000 0.419 150 M N 1.123 120.727 119.600 0.005 0.000 2.255 150 M HA 0.227 4.707 4.480 -0.000 0.000 0.336 150 M C 0.263 176.551 176.300 -0.019 0.000 1.135 150 M CA -0.720 54.579 55.300 -0.002 0.000 1.145 150 M CB 0.964 33.578 32.600 0.024 0.000 1.473 150 M HN -0.050 nan 8.290 nan 0.000 0.462 151 V N 3.264 123.157 119.914 -0.034 0.000 2.435 151 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 151 V C 0.127 176.195 176.094 -0.044 0.000 1.030 151 V CA -0.798 61.477 62.300 -0.040 0.000 0.881 151 V CB 1.705 33.491 31.823 -0.062 0.000 0.983 151 V HN 0.752 nan 8.190 nan 0.000 0.445 152 M N 7.030 126.620 119.600 -0.018 0.000 2.314 152 M HA 0.464 4.944 4.480 -0.000 0.000 0.342 152 M C -2.498 173.779 176.300 -0.038 0.000 1.171 152 M CA -2.578 52.728 55.300 0.010 0.000 1.098 152 M CB 1.253 33.922 32.600 0.116 0.000 1.559 152 M HN 0.337 nan 8.290 nan 0.000 0.459 153 P HA 0.336 nan 4.420 nan 0.000 0.282 153 P C -0.796 176.483 177.300 -0.036 0.000 1.259 153 P CA -0.551 62.522 63.100 -0.045 0.000 0.826 153 P CB 1.054 32.750 31.700 -0.006 0.000 1.064 154 V N 3.972 123.830 119.914 -0.093 0.000 2.461 154 V HA 0.238 4.357 4.120 -0.000 0.000 0.275 154 V C -1.783 174.295 176.094 -0.027 0.000 1.047 154 V CA -1.555 60.684 62.300 -0.101 0.000 0.955 154 V CB 0.754 32.432 31.823 -0.242 0.000 0.988 154 V HN 0.597 nan 8.190 nan 0.000 0.471 155 P HA 0.362 nan 4.420 nan 0.000 0.284 155 P C -1.166 175.804 177.300 -0.549 0.000 1.253 155 P CA -0.435 62.491 63.100 -0.291 0.000 0.800 155 P CB 0.809 32.173 31.700 -0.560 0.000 0.961 156 F N 2.461 122.115 119.950 -0.493 0.000 2.325 156 F HA 0.375 4.902 4.527 -0.000 0.000 0.369 156 F C 0.084 175.690 175.800 -0.323 0.000 1.095 156 F CA -0.482 57.321 58.000 -0.327 0.000 1.082 156 F CB 0.297 39.189 39.000 -0.179 0.000 1.289 156 F HN 0.110 nan 8.300 nan 0.000 0.462 157 F N 2.075 122.052 119.950 0.045 0.000 2.404 157 F HA 0.209 4.736 4.527 -0.000 0.000 0.345 157 F C 0.895 176.732 175.800 0.062 0.000 1.110 157 F CA -0.700 57.300 58.000 -0.001 0.000 1.130 157 F CB 0.529 39.456 39.000 -0.122 0.000 1.129 157 F HN 0.412 nan 8.300 nan 0.000 0.500 158 N N 1.877 120.715 118.700 0.230 0.000 2.492 158 N HA 0.248 4.988 4.740 -0.000 0.000 0.260 158 N C 0.422 176.058 175.510 0.210 0.000 1.215 158 N CA 0.018 53.187 53.050 0.197 0.000 0.923 158 N CB 1.182 39.755 38.487 0.143 0.000 1.092 158 N HN 0.615 nan 8.380 nan 0.000 0.448 159 V N 1.159 121.210 119.914 0.229 0.000 3.155 159 V HA 0.401 4.521 4.120 -0.000 0.000 0.225 159 V C 0.302 176.542 176.094 0.244 0.000 1.462 159 V CA -0.082 62.371 62.300 0.255 0.000 1.270 159 V CB 0.138 32.124 31.823 0.271 0.000 1.112 159 V HN 0.441 nan 8.190 nan 0.000 0.479 160 I N 2.822 123.540 120.570 0.247 0.000 2.466 160 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 160 I C -1.186 175.086 176.117 0.258 0.000 1.026 160 I CA -0.448 60.987 61.300 0.225 0.000 1.078 160 I CB 2.009 40.090 38.000 0.134 0.000 1.249 160 I HN 0.214 nan 8.210 nan 0.000 0.429 161 N N 3.674 122.492 118.700 0.196 0.000 2.430 161 N HA 0.786 5.526 4.740 -0.000 0.000 0.298 161 N C -0.074 175.544 175.510 0.179 0.000 1.130 161 N CA -0.365 52.806 53.050 0.202 0.000 0.894 161 N CB 2.446 41.038 38.487 0.174 0.000 1.209 161 N HN 0.862 nan 8.380 nan 0.000 0.503 162 G N -1.749 107.163 108.800 0.188 0.000 2.753 162 G HA2 0.569 4.529 3.960 -0.000 0.000 0.303 162 G HA3 0.569 4.529 3.960 -0.000 0.000 0.303 162 G C 0.183 175.160 174.900 0.129 0.000 1.242 162 G CA 0.209 45.390 45.100 0.136 0.000 0.810 162 G HN 0.740 nan 8.290 nan 0.000 0.515 163 G N -0.122 108.761 108.800 0.138 0.000 2.622 163 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.307 163 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.307 163 G C 0.987 175.979 174.900 0.153 0.000 1.226 163 G CA 1.082 46.318 45.100 0.227 0.000 0.997 163 G HN 0.789 nan 8.290 nan 0.000 0.551 164 E N 0.764 120.992 120.200 0.047 0.000 2.358 164 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 164 E C 1.899 178.477 176.600 -0.036 0.000 1.010 164 E CA 1.194 57.586 56.400 -0.013 0.000 0.856 164 E CB -0.195 29.453 29.700 -0.087 0.000 0.795 164 E HN 0.797 nan 8.360 nan 0.000 0.504 165 H N -0.168 118.963 119.070 0.102 0.000 2.536 165 H HA 0.401 4.957 4.556 -0.000 0.000 0.276 165 H C 0.233 175.599 175.328 0.064 0.000 1.019 165 H CA 0.137 56.230 56.048 0.077 0.000 1.159 165 H CB 0.451 30.258 29.762 0.075 0.000 1.373 165 H HN 0.028 nan 8.280 nan 0.000 0.584 166 A N -0.537 122.362 122.820 0.132 0.000 2.594 166 A HA 0.490 4.810 4.320 -0.000 0.000 0.296 166 A C 1.020 178.622 177.584 0.031 0.000 1.061 166 A CA -0.247 51.838 52.037 0.079 0.000 0.689 166 A CB 0.609 19.652 19.000 0.073 0.000 1.280 166 A HN 0.241 nan 8.150 nan 0.000 0.406 167 G N 0.896 109.703 108.800 0.012 0.000 2.920 167 G HA2 0.141 4.101 3.960 -0.000 0.000 0.208 167 G HA3 0.141 4.101 3.960 -0.000 0.000 0.208 167 G C 0.526 175.402 174.900 -0.041 0.000 1.159 167 G CA 0.613 45.705 45.100 -0.013 0.000 0.784 167 G HN 1.001 nan 8.290 nan 0.000 0.535 168 N N 0.338 119.012 118.700 -0.044 0.000 2.255 168 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 168 N C 1.466 176.925 175.510 -0.085 0.000 1.313 168 N CA 0.262 53.272 53.050 -0.066 0.000 0.912 168 N CB -0.025 38.416 38.487 -0.077 0.000 1.145 168 N HN -0.121 nan 8.380 nan 0.000 0.511 169 G N -1.777 106.971 108.800 -0.086 0.000 2.777 169 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 169 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 169 G C 0.253 175.091 174.900 -0.103 0.000 1.149 169 G CA -0.153 44.885 45.100 -0.104 0.000 0.785 169 G HN 0.519 nan 8.290 nan 0.000 0.536 170 L N 1.744 122.926 121.223 -0.067 0.000 2.513 170 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 170 L C 1.544 178.407 176.870 -0.012 0.000 1.187 170 L CA 0.141 54.965 54.840 -0.027 0.000 0.895 170 L CB 0.988 43.063 42.059 0.028 0.000 1.147 170 L HN 0.031 nan 8.230 nan 0.000 0.483 171 A N 6.001 128.808 122.820 -0.022 0.000 1.935 171 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 171 A C 0.939 178.625 177.584 0.170 0.000 1.178 171 A CA 0.284 52.351 52.037 0.050 0.000 0.640 171 A CB -0.504 18.346 19.000 -0.250 0.000 0.825 171 A HN 0.650 nan 8.150 nan 0.000 0.447 172 L N 0.256 121.531 121.223 0.086 0.000 2.485 172 L HA 0.015 4.355 4.340 -0.000 0.000 0.275 172 L C 1.649 178.589 176.870 0.116 0.000 1.207 172 L CA -0.025 54.887 54.840 0.119 0.000 0.855 172 L CB 0.437 42.404 42.059 -0.153 0.000 1.114 172 L HN 0.558 nan 8.230 nan 0.000 0.485 173 Q N 1.808 121.685 119.800 0.129 0.000 2.096 173 Q HA 0.016 4.356 4.340 -0.000 0.000 0.197 173 Q C -0.229 175.860 176.000 0.149 0.000 0.964 173 Q CA 1.053 56.935 55.803 0.132 0.000 0.838 173 Q CB 0.513 29.316 28.738 0.109 0.000 0.906 173 Q HN 0.700 nan 8.270 nan 0.000 0.444 174 E N -0.810 119.426 120.200 0.059 0.000 2.356 174 E HA 0.389 4.739 4.350 -0.000 0.000 0.275 174 E C -1.707 174.855 176.600 -0.064 0.000 0.904 174 E CA -0.565 55.887 56.400 0.088 0.000 0.757 174 E CB 1.801 31.581 29.700 0.133 0.000 1.232 174 E HN 0.016 nan 8.360 nan 0.000 0.442 175 F N 1.789 121.832 119.950 0.156 0.000 2.507 175 F HA 0.463 4.990 4.527 -0.000 0.000 0.325 175 F C -0.811 175.086 175.800 0.160 0.000 1.116 175 F CA -0.686 57.406 58.000 0.153 0.000 0.930 175 F CB 1.050 40.085 39.000 0.059 0.000 1.146 175 F HN 0.190 nan 8.300 nan 0.000 0.447 176 L N 4.115 125.544 121.223 0.344 0.000 2.309 176 L HA 0.676 5.016 4.340 -0.000 0.000 0.261 176 L C -0.538 176.469 176.870 0.229 0.000 1.021 176 L CA -0.976 54.030 54.840 0.277 0.000 0.823 176 L CB 2.053 44.275 42.059 0.271 0.000 1.366 176 L HN 0.466 nan 8.230 nan 0.000 0.423 177 I N -0.958 119.720 120.570 0.180 0.000 2.569 177 I HA 0.979 5.149 4.170 -0.000 0.000 0.296 177 I C -0.709 175.383 176.117 -0.042 0.000 1.028 177 I CA -0.863 60.495 61.300 0.098 0.000 1.082 177 I CB 2.147 40.225 38.000 0.130 0.000 1.264 177 I HN 0.589 nan 8.210 nan 0.000 0.429 178 A N 5.781 128.467 122.820 -0.223 0.000 2.375 178 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 178 A C -2.701 174.701 177.584 -0.304 0.000 1.160 178 A CA -1.486 50.225 52.037 -0.544 0.000 0.747 178 A CB 0.968 19.161 19.000 -1.345 0.000 1.170 178 A HN 0.592 nan 8.150 nan 0.000 0.458 179 P HA 0.136 nan 4.420 nan 0.000 0.231 179 P C 0.972 178.249 177.300 -0.040 0.000 1.756 179 P CA 0.128 63.184 63.100 -0.072 0.000 0.990 179 P CB 0.144 31.786 31.700 -0.097 0.000 1.973 180 V N 0.938 120.813 119.914 -0.066 0.000 2.594 180 V HA -0.150 3.970 4.120 -0.000 0.000 0.253 180 V C 2.381 178.558 176.094 0.138 0.000 1.069 180 V CA 2.530 64.841 62.300 0.019 0.000 1.082 180 V CB -1.262 30.569 31.823 0.013 0.000 0.680 180 V HN 0.408 nan 8.190 nan 0.000 0.469 181 G N -0.621 108.245 108.800 0.110 0.000 2.985 181 G HA2 0.318 4.278 3.960 -0.000 0.000 0.209 181 G HA3 0.318 4.278 3.960 -0.000 0.000 0.209 181 G C 0.620 175.567 174.900 0.078 0.000 1.165 181 G CA 0.520 45.701 45.100 0.134 0.000 0.776 181 G HN 0.593 nan 8.290 nan 0.000 0.541 182 A N 1.040 123.794 122.820 -0.110 0.000 2.366 182 A HA 0.559 4.879 4.320 -0.000 0.000 0.249 182 A C -0.515 176.860 177.584 -0.347 0.000 1.084 182 A CA -0.946 50.781 52.037 -0.515 0.000 0.794 182 A CB 1.003 19.401 19.000 -1.003 0.000 1.034 182 A HN 0.125 nan 8.150 nan 0.000 0.491 183 P HA 0.034 nan 4.420 nan 0.000 0.230 183 P C -0.366 176.742 177.300 -0.321 0.000 1.168 183 P CA 0.894 63.879 63.100 -0.192 0.000 0.793 183 P CB -0.024 31.617 31.700 -0.098 0.000 0.851 184 N N -2.272 116.040 118.700 -0.646 0.000 3.020 184 N HA 0.105 4.845 4.740 -0.000 0.000 0.248 184 N C 0.345 175.358 175.510 -0.828 0.000 1.480 184 N CA -0.840 51.849 53.050 -0.603 0.000 0.874 184 N CB -0.248 38.101 38.487 -0.231 0.000 1.433 184 N HN -0.405 nan 8.380 nan 0.000 0.530 185 I N 0.649 120.990 120.570 -0.381 0.000 2.252 185 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 185 I C 2.261 178.279 176.117 -0.166 0.000 1.102 185 I CA 1.450 62.644 61.300 -0.177 0.000 1.385 185 I CB -0.672 37.360 38.000 0.053 0.000 1.064 185 I HN 0.797 nan 8.210 nan 0.000 0.414 186 R N 0.248 120.664 120.500 -0.140 0.000 2.096 186 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 186 R C 1.667 177.888 176.300 -0.131 0.000 1.127 186 R CA 1.122 57.168 56.100 -0.091 0.000 0.968 186 R CB -0.592 29.675 30.300 -0.055 0.000 0.861 186 R HN 0.275 nan 8.270 nan 0.000 0.440 187 E N 1.442 121.498 120.200 -0.240 0.000 2.072 187 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 187 E C 2.219 178.513 176.600 -0.510 0.000 0.982 187 E CA 1.326 57.546 56.400 -0.301 0.000 0.803 187 E CB -0.308 29.149 29.700 -0.404 0.000 0.755 187 E HN 0.477 nan 8.360 nan 0.000 0.453 188 A N 1.459 123.930 122.820 -0.582 0.000 1.917 188 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 188 A C 2.330 179.836 177.584 -0.129 0.000 1.182 188 A CA 1.334 53.108 52.037 -0.439 0.000 0.633 188 A CB -0.731 18.112 19.000 -0.262 0.000 0.819 188 A HN 0.190 nan 8.150 nan 0.000 0.448 189 I N -1.458 119.072 120.570 -0.066 0.000 2.252 189 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 189 I C 2.738 178.782 176.117 -0.123 0.000 1.102 189 I CA 1.482 62.760 61.300 -0.036 0.000 1.385 189 I CB -0.332 37.669 38.000 0.002 0.000 1.064 189 I HN 0.372 nan 8.210 nan 0.000 0.414 190 R N 0.278 120.754 120.500 -0.040 0.000 2.070 190 R HA -0.217 4.122 4.340 -0.000 0.000 0.233 190 R C 2.521 178.858 176.300 0.062 0.000 1.137 190 R CA 1.867 57.991 56.100 0.041 0.000 0.945 190 R CB -0.336 30.041 30.300 0.130 0.000 0.845 190 R HN 0.183 nan 8.270 nan 0.000 0.430 191 Y N -0.179 119.950 120.300 -0.285 0.000 2.151 191 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 191 Y C 2.428 178.109 175.900 -0.364 0.000 1.166 191 Y CA 1.430 59.196 58.100 -0.557 0.000 1.163 191 Y CB -1.149 36.864 38.460 -0.744 0.000 0.974 191 Y HN 0.267 nan 8.280 nan 0.000 0.511 192 G N -1.697 106.973 108.800 -0.218 0.000 2.414 192 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 192 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 192 G C 2.062 176.693 174.900 -0.448 0.000 1.188 192 G CA 1.178 45.941 45.100 -0.562 0.000 0.783 192 G HN 0.420 nan 8.290 nan 0.000 0.537 193 S N 0.278 115.765 115.700 -0.354 0.000 2.368 193 S HA -0.110 4.359 4.470 -0.000 0.000 0.225 193 S C 2.258 177.000 174.600 0.238 0.000 1.030 193 S CA 1.902 60.049 58.200 -0.089 0.000 0.999 193 S CB -0.295 62.896 63.200 -0.016 0.000 0.844 193 S HN 0.578 nan 8.310 nan 0.000 0.459 194 E N -0.140 120.175 120.200 0.192 0.000 2.072 194 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 194 E C 2.154 178.974 176.600 0.368 0.000 0.985 194 E CA 1.647 58.236 56.400 0.314 0.000 0.801 194 E CB -0.326 29.555 29.700 0.300 0.000 0.750 194 E HN 0.512 nan 8.360 nan 0.000 0.452 195 T N 0.417 115.108 114.554 0.227 0.000 2.867 195 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 195 T C 1.564 176.378 174.700 0.191 0.000 1.057 195 T CA 0.982 63.197 62.100 0.192 0.000 1.136 195 T CB -0.351 68.588 68.868 0.119 0.000 0.874 195 T HN 0.263 nan 8.240 nan 0.000 0.466 196 Y N 1.529 121.836 120.300 0.011 0.000 2.145 196 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 196 Y C 2.312 178.212 175.900 -0.001 0.000 1.145 196 Y CA 1.528 59.611 58.100 -0.028 0.000 1.148 196 Y CB -0.401 37.927 38.460 -0.219 0.000 0.981 196 Y HN 0.365 nan 8.280 nan 0.000 0.507 197 H N -2.183 116.979 119.070 0.153 0.000 2.428 197 H HA -0.070 4.486 4.556 -0.000 0.000 0.296 197 H C 1.831 177.106 175.328 -0.088 0.000 1.062 197 H CA 1.850 57.904 56.048 0.011 0.000 1.350 197 H CB -0.214 29.571 29.762 0.038 0.000 1.403 197 H HN 0.433 nan 8.280 nan 0.000 0.533 198 H N -0.636 118.476 119.070 0.070 0.000 2.387 198 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 198 H C 2.024 177.309 175.328 -0.070 0.000 1.090 198 H CA 1.220 57.269 56.048 0.002 0.000 1.332 198 H CB -0.023 29.748 29.762 0.015 0.000 1.386 198 H HN 0.179 nan 8.280 nan 0.000 0.516 199 L N 1.134 122.365 121.223 0.014 0.000 2.056 199 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 199 L C 2.202 178.881 176.870 -0.317 0.000 1.078 199 L CA 1.788 56.564 54.840 -0.107 0.000 0.749 199 L CB -0.543 41.476 42.059 -0.066 0.000 0.901 199 L HN 0.101 nan 8.230 nan 0.000 0.433 200 K N -0.072 120.057 120.400 -0.453 0.000 2.044 200 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 200 K C 1.742 178.103 176.600 -0.398 0.000 1.049 200 K CA 1.995 57.873 56.287 -0.682 0.000 0.927 200 K CB -0.270 31.968 32.500 -0.437 0.000 0.713 200 K HN 0.681 nan 8.250 nan 0.000 0.443 201 N N -0.324 118.239 118.700 -0.227 0.000 2.416 201 N HA -0.094 4.646 4.740 -0.000 0.000 0.177 201 N C 1.499 176.924 175.510 -0.140 0.000 1.036 201 N CA 0.939 53.891 53.050 -0.162 0.000 0.901 201 N CB -0.252 38.157 38.487 -0.130 0.000 0.976 201 N HN -0.011 nan 8.380 nan 0.000 0.444 202 V N 1.177 121.011 119.914 -0.133 0.000 2.307 202 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 202 V C 2.315 178.345 176.094 -0.107 0.000 1.045 202 V CA 1.291 63.532 62.300 -0.099 0.000 1.024 202 V CB -0.487 31.296 31.823 -0.068 0.000 0.651 202 V HN 0.293 nan 8.190 nan 0.000 0.449 203 I N -0.079 120.408 120.570 -0.138 0.000 2.208 203 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 203 I C 2.587 178.678 176.117 -0.045 0.000 1.097 203 I CA 1.881 63.154 61.300 -0.045 0.000 1.363 203 I CB -0.468 37.388 38.000 -0.241 0.000 1.051 203 I HN 0.300 nan 8.210 nan 0.000 0.413 204 K N 1.123 121.444 120.400 -0.133 0.000 2.044 204 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 204 K C 1.873 178.426 176.600 -0.078 0.000 1.049 204 K CA 2.108 58.337 56.287 -0.095 0.000 0.927 204 K CB -0.045 32.392 32.500 -0.105 0.000 0.713 204 K HN 0.248 nan 8.250 nan 0.000 0.443 205 N N 0.625 119.265 118.700 -0.099 0.000 2.142 205 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 205 N C 1.515 176.929 175.510 -0.159 0.000 1.023 205 N CA 1.165 54.150 53.050 -0.109 0.000 0.852 205 N CB -0.047 38.379 38.487 -0.102 0.000 0.998 205 N HN 0.241 nan 8.380 nan 0.000 0.424 206 K N -0.912 119.345 120.400 -0.238 0.000 2.186 206 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 206 K C 0.552 176.774 176.600 -0.630 0.000 1.052 206 K CA 0.855 56.857 56.287 -0.475 0.000 0.965 206 K CB 0.152 32.255 32.500 -0.660 0.000 0.746 206 K HN 0.187 nan 8.250 nan 0.000 0.457 207 Y N -0.787 119.465 120.300 -0.079 0.000 2.426 207 Y HA 0.320 4.870 4.550 -0.000 0.000 0.249 207 Y C 0.615 176.481 175.900 -0.057 0.000 1.103 207 Y CA 0.123 58.183 58.100 -0.066 0.000 1.256 207 Y CB 1.556 39.972 38.460 -0.072 0.000 1.208 207 Y HN 0.169 nan 8.280 nan 0.000 0.519 208 G N 0.312 109.137 108.800 0.042 0.000 2.612 208 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 208 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 208 G C -0.004 174.901 174.900 0.009 0.000 1.274 208 G CA -0.357 44.752 45.100 0.015 0.000 0.849 208 G HN 0.146 nan 8.290 nan 0.000 0.595 209 L N 0.076 121.299 121.223 0.001 0.000 2.042 209 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 209 L C 2.342 179.222 176.870 0.017 0.000 1.076 209 L CA 3.140 57.981 54.840 0.001 0.000 0.749 209 L CB -0.599 41.463 42.059 0.004 0.000 0.893 209 L HN 0.632 nan 8.230 nan 0.000 0.432 210 D N -0.134 120.281 120.400 0.026 0.000 2.178 210 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 210 D C 2.174 178.501 176.300 0.044 0.000 0.980 210 D CA 1.312 55.334 54.000 0.037 0.000 0.842 210 D CB -0.188 40.633 40.800 0.034 0.000 0.948 210 D HN 0.500 nan 8.370 nan 0.000 0.472 211 A N 0.462 123.302 122.820 0.034 0.000 2.125 211 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 211 A C 2.107 179.704 177.584 0.022 0.000 1.156 211 A CA 1.822 53.870 52.037 0.019 0.000 0.671 211 A CB -0.711 18.302 19.000 0.020 0.000 0.794 211 A HN 0.349 nan 8.150 nan 0.000 0.459 212 T N -2.487 112.076 114.554 0.016 0.000 3.129 212 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 212 T C 0.436 175.318 174.700 0.302 0.000 1.117 212 T CA -0.305 61.818 62.100 0.039 0.000 1.034 212 T CB -0.450 68.378 68.868 -0.067 0.000 0.968 212 T HN 0.227 nan 8.240 nan 0.000 0.526 213 N N 2.466 121.289 118.700 0.205 0.000 2.508 213 N HA 0.363 5.103 4.740 -0.000 0.000 0.264 213 N C 0.033 175.657 175.510 0.189 0.000 1.216 213 N CA -0.331 52.822 53.050 0.171 0.000 0.943 213 N CB 1.477 40.026 38.487 0.103 0.000 1.113 213 N HN 0.395 nan 8.380 nan 0.000 0.447 214 V N -1.531 118.445 119.914 0.103 0.000 2.834 214 V HA 0.898 5.018 4.120 -0.000 0.000 0.313 214 V C 0.903 177.002 176.094 0.009 0.000 1.060 214 V CA -0.794 61.511 62.300 0.008 0.000 0.989 214 V CB 1.125 32.917 31.823 -0.052 0.000 1.041 214 V HN 0.570 nan 8.190 nan 0.000 0.459 215 G N 0.801 109.589 108.800 -0.019 0.000 2.531 215 G HA2 0.320 4.280 3.960 -0.000 0.000 0.281 215 G HA3 0.320 4.280 3.960 -0.000 0.000 0.281 215 G C 0.186 175.069 174.900 -0.029 0.000 1.382 215 G CA 0.038 45.131 45.100 -0.012 0.000 1.045 215 G HN 0.749 nan 8.290 nan 0.000 0.533 216 D N -0.147 120.222 120.400 -0.051 0.000 2.158 216 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 216 D C 1.844 178.131 176.300 -0.022 0.000 0.995 216 D CA 1.271 55.244 54.000 -0.046 0.000 0.846 216 D CB 0.135 40.881 40.800 -0.089 0.000 0.941 216 D HN 0.623 nan 8.370 nan 0.000 0.456 217 E N -0.853 119.333 120.200 -0.023 0.000 2.444 217 E HA 0.316 4.666 4.350 -0.000 0.000 0.191 217 E C 1.035 177.630 176.600 -0.008 0.000 1.041 217 E CA 0.193 56.616 56.400 0.038 0.000 0.883 217 E CB 0.658 30.429 29.700 0.118 0.000 1.024 217 E HN 0.242 nan 8.360 nan 0.000 0.470 218 G N 1.147 109.918 108.800 -0.049 0.000 2.179 218 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 218 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 218 G C 0.541 175.323 174.900 -0.197 0.000 0.977 218 G CA -0.127 44.908 45.100 -0.108 0.000 0.641 218 G HN 0.493 nan 8.290 nan 0.000 0.533 219 G N -0.847 107.854 108.800 -0.164 0.000 2.547 219 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 219 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 219 G C -0.251 174.435 174.900 -0.356 0.000 1.211 219 G CA -0.852 44.100 45.100 -0.247 0.000 0.950 219 G HN 0.263 nan 8.290 nan 0.000 0.504 220 F N -0.852 119.145 119.950 0.079 0.000 2.450 220 F HA 0.603 5.130 4.527 -0.000 0.000 0.328 220 F C 0.722 176.523 175.800 0.002 0.000 1.068 220 F CA -0.805 57.202 58.000 0.011 0.000 1.007 220 F CB 2.241 41.208 39.000 -0.055 0.000 1.251 220 F HN 0.476 nan 8.300 nan 0.000 0.492 221 A N 2.030 124.955 122.820 0.175 0.000 3.297 221 A HA 0.460 4.780 4.320 -0.000 0.000 0.304 221 A C -2.626 174.922 177.584 -0.061 0.000 0.963 221 A CA -1.267 50.805 52.037 0.058 0.000 0.935 221 A CB -0.904 18.132 19.000 0.060 0.000 1.093 221 A HN 0.397 nan 8.150 nan 0.000 0.480 222 P HA 0.045 nan 4.420 nan 0.000 0.271 222 P C -0.277 176.714 177.300 -0.516 0.000 1.218 222 P CA -0.187 62.609 63.100 -0.508 0.000 0.780 222 P CB 0.619 31.904 31.700 -0.691 0.000 0.901 223 N N 2.016 120.340 118.700 -0.626 0.000 3.027 223 N HA 0.099 4.839 4.740 -0.000 0.000 0.309 223 N C -0.401 174.963 175.510 -0.244 0.000 1.222 223 N CA -0.196 52.669 53.050 -0.309 0.000 1.187 223 N CB -1.044 37.365 38.487 -0.129 0.000 1.458 223 N HN 0.163 nan 8.380 nan 0.000 0.535 224 V N -0.727 119.048 119.914 -0.231 0.000 2.539 224 V HA 0.714 4.834 4.120 -0.000 0.000 0.292 224 V C 1.162 177.206 176.094 -0.083 0.000 1.045 224 V CA -0.550 61.678 62.300 -0.120 0.000 0.945 224 V CB 1.106 32.842 31.823 -0.146 0.000 0.993 224 V HN 0.223 nan 8.190 nan 0.000 0.464 225 A N 3.416 126.205 122.820 -0.052 0.000 1.984 225 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 225 A C 1.280 178.830 177.584 -0.056 0.000 1.173 225 A CA 1.209 53.216 52.037 -0.050 0.000 0.673 225 A CB -0.326 18.656 19.000 -0.029 0.000 0.830 225 A HN 1.280 nan 8.150 nan 0.000 0.453 226 T N -5.784 108.730 114.554 -0.067 0.000 2.864 226 T HA 0.657 5.007 4.350 -0.000 0.000 0.289 226 T C 0.952 175.557 174.700 -0.159 0.000 1.082 226 T CA -0.029 62.027 62.100 -0.074 0.000 1.009 226 T CB 1.388 70.235 68.868 -0.035 0.000 1.234 226 T HN 0.458 nan 8.240 nan 0.000 0.526 227 A N 0.118 122.808 122.820 -0.217 0.000 1.969 227 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 227 A C 2.000 179.216 177.584 -0.615 0.000 1.169 227 A CA 1.494 53.255 52.037 -0.462 0.000 0.635 227 A CB -1.063 17.382 19.000 -0.925 0.000 0.810 227 A HN 0.877 nan 8.150 nan 0.000 0.445 228 E N 0.488 120.450 120.200 -0.395 0.000 2.077 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 228 E C 1.891 178.337 176.600 -0.257 0.000 0.989 228 E CA 1.578 57.820 56.400 -0.264 0.000 0.800 228 E CB -0.281 29.420 29.700 0.001 0.000 0.746 228 E HN 0.755 nan 8.360 nan 0.000 0.452 229 E N 0.213 120.290 120.200 -0.205 0.000 2.110 229 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 229 E C 2.034 178.478 176.600 -0.260 0.000 0.988 229 E CA 0.954 57.257 56.400 -0.161 0.000 0.804 229 E CB -0.156 29.491 29.700 -0.089 0.000 0.745 229 E HN 0.277 nan 8.360 nan 0.000 0.458 230 A N 1.272 123.837 122.820 -0.425 0.000 1.873 230 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 230 A C 2.205 179.358 177.584 -0.719 0.000 1.186 230 A CA 0.913 52.584 52.037 -0.610 0.000 0.616 230 A CB -0.610 17.824 19.000 -0.942 0.000 0.823 230 A HN 0.112 nan 8.150 nan 0.000 0.442 231 L N -0.213 120.481 121.223 -0.882 0.000 2.083 231 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 231 L C 2.282 178.841 176.870 -0.518 0.000 1.083 231 L CA 1.597 55.907 54.840 -0.883 0.000 0.752 231 L CB -0.686 40.456 42.059 -1.529 0.000 0.899 231 L HN 0.513 nan 8.230 nan 0.000 0.433 232 N N -0.109 118.388 118.700 -0.338 0.000 2.188 232 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 232 N C 1.943 177.396 175.510 -0.096 0.000 1.018 232 N CA 0.762 53.754 53.050 -0.096 0.000 0.858 232 N CB -0.072 38.396 38.487 -0.032 0.000 0.989 232 N HN 0.275 nan 8.380 nan 0.000 0.426 233 L N 0.981 122.118 121.223 -0.144 0.000 2.046 233 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 233 L C 2.202 179.020 176.870 -0.086 0.000 1.077 233 L CA 0.953 55.734 54.840 -0.098 0.000 0.747 233 L CB -0.423 41.575 42.059 -0.101 0.000 0.896 233 L HN 0.220 nan 8.230 nan 0.000 0.432 234 L N -1.124 120.021 121.223 -0.131 0.000 2.027 234 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 234 L C 2.572 179.430 176.870 -0.020 0.000 1.074 234 L CA 0.834 55.634 54.840 -0.068 0.000 0.745 234 L CB -0.630 41.375 42.059 -0.089 0.000 0.898 234 L HN 0.052 nan 8.230 nan 0.000 0.433 235 V N 0.175 120.078 119.914 -0.018 0.000 2.332 235 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 235 V C 2.524 178.630 176.094 0.021 0.000 1.055 235 V CA 2.184 64.509 62.300 0.041 0.000 1.038 235 V CB -0.536 31.349 31.823 0.104 0.000 0.651 235 V HN 0.530 nan 8.190 nan 0.000 0.450 236 E N 0.103 120.304 120.200 0.002 0.000 2.077 236 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 236 E C 2.247 178.842 176.600 -0.009 0.000 0.989 236 E CA 1.340 57.736 56.400 -0.006 0.000 0.800 236 E CB -0.221 29.470 29.700 -0.015 0.000 0.746 236 E HN 0.566 nan 8.360 nan 0.000 0.452 237 A N 1.177 123.996 122.820 -0.002 0.000 1.902 237 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 237 A C 2.171 179.753 177.584 -0.003 0.000 1.181 237 A CA 1.350 53.397 52.037 0.017 0.000 0.623 237 A CB -0.631 18.387 19.000 0.031 0.000 0.818 237 A HN 0.344 nan 8.150 nan 0.000 0.443 238 I N -0.795 119.784 120.570 0.015 0.000 2.286 238 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 238 I C 2.556 178.657 176.117 -0.027 0.000 1.115 238 I CA 1.788 63.108 61.300 0.032 0.000 1.392 238 I CB -0.231 37.809 38.000 0.066 0.000 1.065 238 I HN 0.372 nan 8.210 nan 0.000 0.418 239 K N 1.180 121.554 120.400 -0.042 0.000 2.103 239 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 239 K C 2.235 178.748 176.600 -0.144 0.000 1.052 239 K CA 1.150 57.393 56.287 -0.074 0.000 0.945 239 K CB -0.029 32.447 32.500 -0.039 0.000 0.722 239 K HN 0.253 nan 8.250 nan 0.000 0.443 240 A N 1.000 123.729 122.820 -0.151 0.000 1.933 240 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 240 A C 2.213 179.472 177.584 -0.542 0.000 1.175 240 A CA 1.789 53.699 52.037 -0.212 0.000 0.628 240 A CB -0.620 18.351 19.000 -0.049 0.000 0.814 240 A HN 0.434 nan 8.150 nan 0.000 0.444 241 A N -1.830 120.607 122.820 -0.638 0.000 2.119 241 A HA 0.369 4.689 4.320 -0.000 0.000 0.217 241 A C 1.902 179.064 177.584 -0.703 0.000 1.153 241 A CA 1.367 52.970 52.037 -0.723 0.000 0.692 241 A CB -0.938 17.919 19.000 -0.239 0.000 0.799 241 A HN 1.940 nan 8.150 nan 0.000 0.458 242 G N -2.632 105.860 108.800 -0.513 0.000 2.137 242 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 242 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 242 G C 0.103 174.653 174.900 -0.583 0.000 1.002 242 G CA 0.534 45.328 45.100 -0.510 0.000 0.702 242 G HN 0.543 nan 8.290 nan 0.000 0.515 243 Y N 0.432 120.632 120.300 -0.166 0.000 2.720 243 Y HA 0.380 4.930 4.550 -0.000 0.000 0.277 243 Y C 1.120 176.993 175.900 -0.044 0.000 1.144 243 Y CA -0.678 57.344 58.100 -0.130 0.000 1.221 243 Y CB 0.314 38.679 38.460 -0.159 0.000 1.163 243 Y HN 0.507 nan 8.280 nan 0.000 0.537 244 E N 0.578 120.809 120.200 0.050 0.000 2.415 244 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 244 E C 1.238 177.885 176.600 0.079 0.000 0.995 244 E CA 1.114 57.550 56.400 0.059 0.000 0.915 244 E CB 0.207 29.920 29.700 0.022 0.000 0.951 244 E HN 0.674 nan 8.360 nan 0.000 0.449 245 G N 4.502 113.358 108.800 0.093 0.000 2.217 245 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 245 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 245 G C 0.844 175.816 174.900 0.119 0.000 0.990 245 G CA 0.552 45.710 45.100 0.096 0.000 0.627 245 G HN 0.610 nan 8.290 nan 0.000 0.522 246 K N -0.578 119.914 120.400 0.154 0.000 2.367 246 K HA 0.454 4.774 4.320 -0.000 0.000 0.195 246 K C 0.582 177.276 176.600 0.156 0.000 1.060 246 K CA 0.218 56.619 56.287 0.190 0.000 1.022 246 K CB 0.960 33.642 32.500 0.303 0.000 0.894 246 K HN 0.405 nan 8.250 nan 0.000 0.540 247 I N 2.260 122.909 120.570 0.132 0.000 2.418 247 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 247 I C -0.341 175.814 176.117 0.063 0.000 1.008 247 I CA -0.897 60.448 61.300 0.076 0.000 1.104 247 I CB 1.486 39.534 38.000 0.080 0.000 1.264 247 I HN -0.159 nan 8.210 nan 0.000 0.438 248 K N 6.057 126.467 120.400 0.016 0.000 2.210 248 K HA 0.686 5.006 4.320 -0.000 0.000 0.236 248 K C -0.473 176.155 176.600 0.047 0.000 1.016 248 K CA -0.770 55.544 56.287 0.045 0.000 0.913 248 K CB 2.100 34.623 32.500 0.038 0.000 1.141 248 K HN 0.450 nan 8.250 nan 0.000 0.462 249 I N 0.328 120.970 120.570 0.119 0.000 2.707 249 I HA 0.567 4.737 4.170 -0.000 0.000 0.309 249 I C -0.253 175.992 176.117 0.213 0.000 1.001 249 I CA -0.933 60.472 61.300 0.176 0.000 1.129 249 I CB 1.947 40.082 38.000 0.225 0.000 1.308 249 I HN 0.583 nan 8.210 nan 0.000 0.466 250 A N 3.883 126.861 122.820 0.264 0.000 2.606 250 A HA 0.894 5.214 4.320 -0.000 0.000 0.293 250 A C -1.418 176.311 177.584 0.241 0.000 1.082 250 A CA -0.436 51.729 52.037 0.214 0.000 0.685 250 A CB 1.745 20.913 19.000 0.279 0.000 1.284 250 A HN 0.678 nan 8.150 nan 0.000 0.408 251 F N -0.492 119.449 119.950 -0.015 0.000 2.654 251 F HA 0.767 5.294 4.527 -0.000 0.000 0.308 251 F C -1.382 174.307 175.800 -0.185 0.000 1.108 251 F CA -0.862 57.005 58.000 -0.222 0.000 0.957 251 F CB 1.691 40.319 39.000 -0.620 0.000 1.309 251 F HN 0.439 nan 8.300 nan 0.000 0.446 252 D N 1.968 122.392 120.400 0.040 0.000 2.453 252 D HA 0.553 5.193 4.640 -0.000 0.000 0.238 252 D C 0.454 176.814 176.300 0.101 0.000 1.088 252 D CA -0.181 53.822 54.000 0.006 0.000 0.854 252 D CB 1.925 42.733 40.800 0.013 0.000 1.076 252 D HN 0.845 nan 8.370 nan 0.000 0.533 253 A N 3.749 126.651 122.820 0.137 0.000 1.929 253 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 253 A C 1.543 179.221 177.584 0.158 0.000 1.176 253 A CA 1.056 53.225 52.037 0.220 0.000 0.628 253 A CB -0.574 18.575 19.000 0.249 0.000 0.816 253 A HN 1.463 nan 8.150 nan 0.000 0.444 254 A N -1.866 120.964 122.820 0.016 0.000 2.791 254 A HA -0.028 4.292 4.320 -0.000 0.000 0.292 254 A C 1.606 179.087 177.584 -0.172 0.000 1.487 254 A CA 1.226 53.241 52.037 -0.037 0.000 0.760 254 A CB -2.153 16.854 19.000 0.011 0.000 1.031 254 A HN 1.992 nan 8.150 nan 0.000 0.503 255 A N -0.417 122.208 122.820 -0.324 0.000 2.093 255 A HA -0.048 4.272 4.320 -0.000 0.000 0.222 255 A C 2.368 179.566 177.584 -0.644 0.000 1.162 255 A CA 2.432 53.961 52.037 -0.847 0.000 0.655 255 A CB -0.779 17.905 19.000 -0.526 0.000 0.805 255 A HN 1.495 nan 8.150 nan 0.000 0.461 256 S N -0.103 115.418 115.700 -0.299 0.000 2.400 256 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 256 S C 1.691 176.175 174.600 -0.194 0.000 1.025 256 S CA 1.297 59.387 58.200 -0.183 0.000 0.993 256 S CB -0.260 62.874 63.200 -0.109 0.000 0.808 256 S HN 0.646 nan 8.310 nan 0.000 0.478 257 E N 0.902 120.959 120.200 -0.239 0.000 2.338 257 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 257 E C 0.813 177.201 176.600 -0.353 0.000 1.007 257 E CA 0.678 56.950 56.400 -0.213 0.000 0.849 257 E CB -0.171 29.468 29.700 -0.103 0.000 0.774 257 E HN 0.864 nan 8.360 nan 0.000 0.506 258 F N -2.146 117.647 119.950 -0.262 0.000 2.835 258 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 258 F C -0.235 175.541 175.800 -0.040 0.000 1.202 258 F CA -1.376 56.429 58.000 -0.325 0.000 1.240 258 F CB -0.344 38.501 39.000 -0.258 0.000 1.005 258 F HN -0.273 nan 8.300 nan 0.000 0.507 259 Y N 2.789 122.929 120.300 -0.267 0.000 2.330 259 Y HA 0.576 5.126 4.550 -0.000 0.000 0.336 259 Y C -0.520 175.206 175.900 -0.290 0.000 1.036 259 Y CA -1.349 56.508 58.100 -0.405 0.000 1.125 259 Y CB 1.016 39.184 38.460 -0.486 0.000 1.194 259 Y HN -0.051 nan 8.280 nan 0.000 0.469 260 K N 6.987 126.899 120.400 -0.813 0.000 2.299 260 K HA 0.172 4.492 4.320 -0.000 0.000 0.268 260 K C 0.565 176.647 176.600 -0.864 0.000 1.075 260 K CA -0.202 55.700 56.287 -0.642 0.000 0.936 260 K CB 1.249 33.455 32.500 -0.491 0.000 1.228 260 K HN 0.931 nan 8.250 nan 0.000 0.454 261 Q N 1.106 120.539 119.800 -0.611 0.000 2.061 261 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 261 Q C 1.144 176.982 176.000 -0.270 0.000 0.984 261 Q CA 2.201 57.766 55.803 -0.397 0.000 0.846 261 Q CB 0.050 28.714 28.738 -0.123 0.000 0.902 261 Q HN 0.597 nan 8.270 nan 0.000 0.421 262 D N 0.725 120.999 120.400 -0.212 0.000 2.123 262 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 262 D C 1.281 177.493 176.300 -0.147 0.000 0.992 262 D CA 1.541 55.456 54.000 -0.140 0.000 0.833 262 D CB -0.384 40.350 40.800 -0.111 0.000 0.954 262 D HN 0.407 nan 8.370 nan 0.000 0.455 263 E N 0.107 120.178 120.200 -0.214 0.000 2.250 263 E HA 0.049 4.399 4.350 -0.000 0.000 0.192 263 E C 0.139 176.633 176.600 -0.176 0.000 0.986 263 E CA -0.002 56.294 56.400 -0.172 0.000 0.849 263 E CB 0.131 29.714 29.700 -0.195 0.000 0.797 263 E HN 0.185 nan 8.360 nan 0.000 0.482 264 K N 0.635 120.836 120.400 -0.331 0.000 3.167 264 K HA -0.166 4.154 4.320 -0.000 0.000 0.272 264 K C -0.868 175.635 176.600 -0.161 0.000 1.137 264 K CA 0.583 56.707 56.287 -0.272 0.000 0.800 264 K CB -1.219 31.269 32.500 -0.020 0.000 1.253 264 K HN 0.042 nan 8.250 nan 0.000 0.497 265 K N -0.053 120.149 120.400 -0.331 0.000 2.482 265 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 265 K C -0.926 175.562 176.600 -0.187 0.000 0.969 265 K CA -0.898 55.345 56.287 -0.073 0.000 0.842 265 K CB 1.329 33.859 32.500 0.050 0.000 1.359 265 K HN -0.012 nan 8.250 nan 0.000 0.441 266 Y N 0.181 120.613 120.300 0.220 0.000 2.387 266 Y HA 0.243 4.793 4.550 -0.000 0.000 0.330 266 Y C -0.135 175.972 175.900 0.345 0.000 1.133 266 Y CA -0.527 57.784 58.100 0.351 0.000 1.152 266 Y CB 1.366 40.105 38.460 0.464 0.000 1.215 266 Y HN 0.465 nan 8.280 nan 0.000 0.466 267 D N 2.667 123.393 120.400 0.543 0.000 2.462 267 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 267 D C -0.109 176.314 176.300 0.204 0.000 1.122 267 D CA -0.241 54.014 54.000 0.427 0.000 0.864 267 D CB 1.001 42.085 40.800 0.473 0.000 1.098 267 D HN 0.600 nan 8.370 nan 0.000 0.541 268 L N 1.943 123.177 121.223 0.020 0.000 2.610 268 L HA 0.103 4.443 4.340 -0.000 0.000 0.232 268 L C 0.303 177.143 176.870 -0.051 0.000 1.149 268 L CA 0.575 55.306 54.840 -0.182 0.000 0.872 268 L CB 0.172 42.148 42.059 -0.139 0.000 0.992 268 L HN 0.245 nan 8.230 nan 0.000 0.447 269 D N -1.828 118.599 120.400 0.045 0.000 2.696 269 D HA 0.014 4.654 4.640 -0.000 0.000 0.269 269 D C 1.263 177.594 176.300 0.052 0.000 1.319 269 D CA -0.249 53.756 54.000 0.008 0.000 0.826 269 D CB 0.212 41.013 40.800 0.003 0.000 1.086 269 D HN 0.316 nan 8.370 nan 0.000 0.481 270 Y N 0.598 120.922 120.300 0.041 0.000 2.483 270 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 270 Y C 1.383 177.317 175.900 0.057 0.000 1.143 270 Y CA 0.942 59.092 58.100 0.082 0.000 1.289 270 Y CB -0.053 38.482 38.460 0.125 0.000 0.983 270 Y HN -0.200 nan 8.280 nan 0.000 0.556 271 K N -0.066 120.016 120.400 -0.530 0.000 2.393 271 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 271 K C 0.248 176.745 176.600 -0.171 0.000 1.026 271 K CA 0.110 56.152 56.287 -0.409 0.000 1.064 271 K CB 0.046 32.229 32.500 -0.529 0.000 0.833 271 K HN 0.320 nan 8.250 nan 0.000 0.521 272 C N 1.830 121.064 119.300 -0.109 0.000 2.601 272 C HA 0.118 4.577 4.460 -0.000 0.000 0.409 272 C C 1.545 176.521 174.990 -0.024 0.000 1.293 272 C CA -0.384 58.600 59.018 -0.056 0.000 2.101 272 C CB 0.410 28.127 27.740 -0.038 0.000 2.639 272 C HN 0.345 nan 8.230 nan 0.000 0.592 273 K N 1.868 122.257 120.400 -0.018 0.000 1.973 273 K HA -0.026 4.294 4.320 -0.000 0.000 0.212 273 K C 1.164 177.767 176.600 0.005 0.000 1.047 273 K CA 1.669 57.954 56.287 -0.004 0.000 0.937 273 K CB -0.799 31.698 32.500 -0.005 0.000 0.721 273 K HN 0.911 nan 8.250 nan 0.000 0.440 274 T N 0.417 114.971 114.554 0.001 0.000 2.834 274 T HA 0.199 4.549 4.350 -0.000 0.000 0.298 274 T C -0.013 174.691 174.700 0.006 0.000 0.966 274 T CA -0.466 61.636 62.100 0.004 0.000 1.141 274 T CB 0.593 69.460 68.868 -0.002 0.000 0.905 274 T HN 0.019 nan 8.240 nan 0.000 0.535 275 K N 3.172 123.581 120.400 0.015 0.000 3.016 275 K HA 0.259 4.579 4.320 -0.000 0.000 0.226 275 K C 0.055 176.653 176.600 -0.004 0.000 1.245 275 K CA -0.521 55.780 56.287 0.022 0.000 1.174 275 K CB 0.095 32.630 32.500 0.059 0.000 1.572 275 K HN 0.476 nan 8.250 nan 0.000 0.462 276 N N 0.007 118.694 118.700 -0.021 0.000 2.142 276 N HA 0.074 4.814 4.740 -0.000 0.000 0.233 276 N C 0.856 176.340 175.510 -0.044 0.000 1.335 276 N CA 0.037 53.064 53.050 -0.037 0.000 0.837 276 N CB 1.013 39.488 38.487 -0.021 0.000 1.238 276 N HN 0.246 nan 8.380 nan 0.000 0.501 277 A N 1.098 123.893 122.820 -0.041 0.000 1.873 277 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 277 A C 1.020 178.576 177.584 -0.046 0.000 1.193 277 A CA 1.907 53.923 52.037 -0.035 0.000 0.629 277 A CB -0.188 18.795 19.000 -0.028 0.000 0.826 277 A HN 0.352 nan 8.150 nan 0.000 0.447 278 S N -2.314 113.341 115.700 -0.075 0.000 2.547 278 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 278 S C -1.014 173.489 174.600 -0.161 0.000 1.150 278 S CA -1.051 57.099 58.200 -0.083 0.000 0.850 278 S CB 1.220 64.389 63.200 -0.051 0.000 1.118 278 S HN 0.348 nan 8.310 nan 0.000 0.461 279 K N 1.524 121.841 120.400 -0.139 0.000 2.319 279 K HA 0.196 4.516 4.320 -0.000 0.000 0.265 279 K C 0.018 176.516 176.600 -0.171 0.000 1.000 279 K CA -0.362 55.810 56.287 -0.191 0.000 0.943 279 K CB 0.109 32.565 32.500 -0.073 0.000 0.950 279 K HN 0.604 nan 8.250 nan 0.000 0.485 280 H N 1.739 120.834 119.070 0.042 0.000 2.790 280 H HA 0.083 4.639 4.556 -0.000 0.000 0.358 280 H C 0.146 175.523 175.328 0.081 0.000 1.103 280 H CA 0.214 56.303 56.048 0.068 0.000 1.426 280 H CB 0.354 30.149 29.762 0.054 0.000 1.424 280 H HN 0.243 nan 8.280 nan 0.000 0.599 281 L N 2.111 123.482 121.223 0.245 0.000 2.322 281 L HA 0.222 4.562 4.340 -0.000 0.000 0.279 281 L C 1.193 178.234 176.870 0.285 0.000 1.036 281 L CA -0.824 54.132 54.840 0.193 0.000 0.807 281 L CB 1.509 43.641 42.059 0.122 0.000 1.226 281 L HN 0.679 nan 8.230 nan 0.000 0.433 282 T N -1.320 113.360 114.554 0.210 0.000 2.788 282 T HA 0.216 4.566 4.350 -0.000 0.000 0.280 282 T C 1.362 176.223 174.700 0.268 0.000 0.984 282 T CA -0.093 62.155 62.100 0.247 0.000 0.972 282 T CB 1.327 70.280 68.868 0.142 0.000 1.039 282 T HN 0.691 nan 8.240 nan 0.000 0.530 283 G N 0.166 109.130 108.800 0.272 0.000 2.469 283 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 283 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 283 G C 1.407 176.310 174.900 0.006 0.000 1.150 283 G CA 0.622 45.773 45.100 0.085 0.000 0.763 283 G HN 0.790 nan 8.290 nan 0.000 0.561 284 E N 0.829 121.042 120.200 0.021 0.000 2.021 284 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 284 E C 2.612 179.221 176.600 0.014 0.000 1.015 284 E CA 1.391 57.801 56.400 0.018 0.000 0.824 284 E CB -0.323 29.393 29.700 0.027 0.000 0.762 284 E HN 0.202 nan 8.360 nan 0.000 0.454 285 K N 0.793 121.200 120.400 0.012 0.000 2.097 285 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 285 K C 2.053 178.584 176.600 -0.115 0.000 1.049 285 K CA 0.365 56.633 56.287 -0.031 0.000 0.933 285 K CB -0.612 31.883 32.500 -0.008 0.000 0.717 285 K HN 0.026 nan 8.250 nan 0.000 0.442 286 L N 1.428 122.582 121.223 -0.115 0.000 2.083 286 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 286 L C 2.059 178.628 176.870 -0.502 0.000 1.083 286 L CA 1.827 56.457 54.840 -0.350 0.000 0.752 286 L CB -0.438 41.443 42.059 -0.297 0.000 0.899 286 L HN 0.134 nan 8.230 nan 0.000 0.433 287 K N -0.357 119.990 120.400 -0.088 0.000 2.032 287 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 287 K C 1.905 178.515 176.600 0.018 0.000 1.048 287 K CA 1.968 58.317 56.287 0.103 0.000 0.927 287 K CB -0.175 32.472 32.500 0.244 0.000 0.712 287 K HN 0.491 nan 8.250 nan 0.000 0.441 288 E N 0.148 120.319 120.200 -0.048 0.000 2.110 288 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 288 E C 1.986 178.472 176.600 -0.189 0.000 0.988 288 E CA 1.312 57.675 56.400 -0.062 0.000 0.804 288 E CB 0.037 29.704 29.700 -0.054 0.000 0.745 288 E HN 0.132 nan 8.360 nan 0.000 0.458 289 V N 0.690 120.372 119.914 -0.387 0.000 2.358 289 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 289 V C 1.871 177.411 176.094 -0.924 0.000 1.047 289 V CA 1.705 63.596 62.300 -0.682 0.000 1.035 289 V CB -0.608 30.727 31.823 -0.813 0.000 0.658 289 V HN 0.238 nan 8.190 nan 0.000 0.452 290 Y N 0.878 120.835 120.300 -0.571 0.000 2.163 290 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 290 Y C 2.552 178.473 175.900 0.035 0.000 1.136 290 Y CA 1.120 59.046 58.100 -0.291 0.000 1.147 290 Y CB -0.784 37.604 38.460 -0.119 0.000 0.987 290 Y HN 0.328 nan 8.280 nan 0.000 0.509 291 E N -0.421 119.918 120.200 0.232 0.000 2.160 291 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 291 E C 2.490 179.172 176.600 0.136 0.000 0.991 291 E CA 0.853 57.385 56.400 0.219 0.000 0.810 291 E CB -0.452 29.351 29.700 0.172 0.000 0.742 291 E HN 0.576 nan 8.360 nan 0.000 0.466 292 G N 0.981 109.788 108.800 0.011 0.000 2.421 292 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 292 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 292 G C 0.977 175.995 174.900 0.198 0.000 1.171 292 G CA 0.510 45.620 45.100 0.017 0.000 0.775 292 G HN 0.230 nan 8.290 nan 0.000 0.543 293 W N 0.833 122.274 121.300 0.236 0.000 2.402 293 W HA 0.170 4.830 4.660 -0.000 0.000 0.286 293 W C 2.426 179.143 176.519 0.330 0.000 1.221 293 W CA 0.018 57.563 57.345 0.335 0.000 1.257 293 W CB -1.155 28.548 29.460 0.406 0.000 1.120 293 W HN 0.170 nan 8.180 nan 0.000 0.551 294 L N 0.489 122.011 121.223 0.499 0.000 2.127 294 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 294 L C 2.364 179.382 176.870 0.246 0.000 1.089 294 L CA 1.450 56.510 54.840 0.366 0.000 0.757 294 L CB -0.747 41.489 42.059 0.295 0.000 0.899 294 L HN -0.047 nan 8.230 nan 0.000 0.434 295 K N -0.436 120.079 120.400 0.191 0.000 2.062 295 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 295 K C 2.224 178.856 176.600 0.054 0.000 1.051 295 K CA 0.685 57.036 56.287 0.107 0.000 0.941 295 K CB 0.013 32.559 32.500 0.076 0.000 0.719 295 K HN 0.093 nan 8.250 nan 0.000 0.440 296 K N 0.359 120.771 120.400 0.020 0.000 2.002 296 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 296 K C 0.627 176.994 176.600 -0.389 0.000 1.048 296 K CA 1.460 57.590 56.287 -0.261 0.000 0.930 296 K CB -0.087 32.131 32.500 -0.470 0.000 0.714 296 K HN 0.084 nan 8.250 nan 0.000 0.438 297 Y N 0.054 120.458 120.300 0.172 0.000 2.549 297 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 297 Y C -1.986 174.012 175.900 0.163 0.000 1.053 297 Y CA -2.857 55.330 58.100 0.145 0.000 1.105 297 Y CB 0.794 39.336 38.460 0.137 0.000 1.258 297 Y HN -0.017 nan 8.280 nan 0.000 0.478 298 P HA 0.173 nan 4.420 nan 0.000 0.226 298 P C -0.601 176.842 177.300 0.238 0.000 1.783 298 P CA 0.538 63.771 63.100 0.223 0.000 0.980 298 P CB -0.505 31.299 31.700 0.173 0.000 1.967 299 I N 2.567 123.310 120.570 0.289 0.000 2.365 299 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 299 I C 1.947 178.196 176.117 0.220 0.000 1.004 299 I CA -0.553 60.921 61.300 0.291 0.000 1.311 299 I CB 1.408 39.657 38.000 0.415 0.000 1.401 299 I HN 0.116 nan 8.210 nan 0.000 0.491 300 I N 1.219 121.905 120.570 0.194 0.000 4.181 300 I HA 0.320 4.490 4.170 -0.000 0.000 0.331 300 I C 0.520 176.759 176.117 0.202 0.000 1.312 300 I CA 0.097 61.523 61.300 0.211 0.000 1.146 300 I CB 0.766 38.929 38.000 0.272 0.000 1.074 300 I HN 0.448 nan 8.210 nan 0.000 0.402 301 S N 0.629 116.403 115.700 0.123 0.000 2.536 301 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 301 S C -1.123 173.337 174.600 -0.233 0.000 1.134 301 S CA -0.403 57.808 58.200 0.019 0.000 0.897 301 S CB 2.388 65.652 63.200 0.106 0.000 1.094 301 S HN 0.043 nan 8.310 nan 0.000 0.473 302 V N 3.871 123.595 119.914 -0.316 0.000 2.525 302 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 302 V C -0.373 175.489 176.094 -0.387 0.000 1.034 302 V CA -0.647 61.276 62.300 -0.629 0.000 0.863 302 V CB 1.612 33.068 31.823 -0.612 0.000 0.999 302 V HN 0.909 nan 8.190 nan 0.000 0.423 303 E N 3.152 123.121 120.200 -0.386 0.000 2.183 303 E HA 0.373 4.723 4.350 -0.000 0.000 0.271 303 E C -0.759 175.734 176.600 -0.178 0.000 0.919 303 E CA -0.544 55.733 56.400 -0.205 0.000 0.781 303 E CB 1.163 30.771 29.700 -0.154 0.000 1.140 303 E HN 0.726 nan 8.360 nan 0.000 0.402 304 D N 4.163 124.526 120.400 -0.060 0.000 2.697 304 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 304 D C -1.766 174.359 176.300 -0.292 0.000 1.167 304 D CA 0.501 54.491 54.000 -0.017 0.000 0.656 304 D CB -0.524 40.264 40.800 -0.021 0.000 1.025 304 D HN 0.478 nan 8.370 nan 0.000 0.419 305 P HA -0.117 nan 4.420 nan 0.000 0.222 305 P C 0.358 176.760 177.300 -1.497 0.000 1.147 305 P CA 1.146 63.516 63.100 -1.217 0.000 0.790 305 P CB 0.238 30.915 31.700 -1.706 0.000 0.780 306 F N -1.293 118.202 119.950 -0.759 0.000 2.706 306 F HA 0.376 4.903 4.527 -0.000 0.000 0.328 306 F C 0.545 176.265 175.800 -0.135 0.000 1.123 306 F CA -1.441 56.251 58.000 -0.513 0.000 0.978 306 F CB -0.255 38.369 39.000 -0.627 0.000 1.404 306 F HN -0.384 nan 8.300 nan 0.000 0.497 307 D N 0.701 121.195 120.400 0.157 0.000 2.449 307 D HA -0.036 4.604 4.640 -0.000 0.000 0.236 307 D C 1.069 177.356 176.300 -0.023 0.000 1.149 307 D CA 0.512 54.429 54.000 -0.139 0.000 0.878 307 D CB 0.917 41.237 40.800 -0.799 0.000 1.198 307 D HN 0.613 nan 8.370 nan 0.000 0.446 308 Q N 1.228 120.973 119.800 -0.093 0.000 2.325 308 Q HA -0.212 4.128 4.340 -0.000 0.000 0.211 308 Q C -0.052 175.816 176.000 -0.220 0.000 0.988 308 Q CA 1.617 57.331 55.803 -0.149 0.000 0.887 308 Q CB 0.200 28.869 28.738 -0.114 0.000 0.915 308 Q HN 0.502 nan 8.270 nan 0.000 0.440 309 D N -0.271 120.054 120.400 -0.125 0.000 2.513 309 D HA 0.041 4.681 4.640 -0.000 0.000 0.222 309 D C -0.771 175.579 176.300 0.082 0.000 1.210 309 D CA 0.024 54.032 54.000 0.014 0.000 0.825 309 D CB 0.407 41.278 40.800 0.117 0.000 1.037 309 D HN 0.109 nan 8.370 nan 0.000 0.506 310 D N 0.141 120.531 120.400 -0.016 0.000 2.639 310 D HA 0.078 4.718 4.640 -0.000 0.000 0.233 310 D C 0.862 177.261 176.300 0.166 0.000 1.161 310 D CA -0.497 53.551 54.000 0.080 0.000 1.003 310 D CB -0.483 40.326 40.800 0.016 0.000 1.034 310 D HN -0.050 nan 8.370 nan 0.000 0.514 311 F N 1.171 121.186 119.950 0.107 0.000 2.216 311 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 311 F C 2.501 178.359 175.800 0.097 0.000 1.085 311 F CA 0.927 58.988 58.000 0.102 0.000 1.326 311 F CB -0.193 38.826 39.000 0.031 0.000 1.027 311 F HN 0.370 nan 8.300 nan 0.000 0.497 312 A N -0.243 122.705 122.820 0.214 0.000 1.865 312 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 312 A C 2.384 179.956 177.584 -0.020 0.000 1.191 312 A CA 2.338 54.433 52.037 0.096 0.000 0.623 312 A CB -1.160 17.880 19.000 0.067 0.000 0.826 312 A HN 0.324 nan 8.150 nan 0.000 0.444 313 S N -0.820 114.765 115.700 -0.192 0.000 2.343 313 S HA -0.106 4.364 4.470 -0.000 0.000 0.219 313 S C 1.647 175.930 174.600 -0.529 0.000 1.033 313 S CA 1.463 59.264 58.200 -0.665 0.000 1.014 313 S CB -0.662 61.655 63.200 -1.472 0.000 0.915 313 S HN 0.492 nan 8.310 nan 0.000 0.435 314 F N 2.310 122.069 119.950 -0.319 0.000 2.063 314 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 314 F C 2.877 178.728 175.800 0.086 0.000 1.105 314 F CA 1.692 59.722 58.000 0.051 0.000 1.215 314 F CB -0.836 38.163 39.000 -0.003 0.000 0.972 314 F HN 0.119 nan 8.300 nan 0.000 0.483 315 S N -0.196 115.654 115.700 0.249 0.000 2.359 315 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 315 S C 2.316 176.985 174.600 0.115 0.000 1.035 315 S CA 1.132 59.436 58.200 0.173 0.000 1.018 315 S CB -0.910 62.384 63.200 0.156 0.000 0.876 315 S HN 0.424 nan 8.310 nan 0.000 0.448 316 A N 0.944 123.809 122.820 0.074 0.000 1.908 316 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 316 A C 1.941 179.600 177.584 0.125 0.000 1.181 316 A CA 1.655 53.730 52.037 0.063 0.000 0.627 316 A CB -0.853 18.155 19.000 0.013 0.000 0.818 316 A HN 0.497 nan 8.150 nan 0.000 0.445 317 F N 1.188 121.143 119.950 0.008 0.000 2.113 317 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 317 F C 2.432 178.270 175.800 0.063 0.000 1.103 317 F CA 2.191 60.244 58.000 0.089 0.000 1.248 317 F CB -0.738 38.416 39.000 0.257 0.000 0.999 317 F HN 0.185 nan 8.300 nan 0.000 0.475 318 T N 0.664 115.212 114.554 -0.010 0.000 2.867 318 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 318 T C 2.001 176.630 174.700 -0.117 0.000 1.057 318 T CA 1.501 63.520 62.100 -0.136 0.000 1.136 318 T CB -0.266 68.600 68.868 -0.004 0.000 0.874 318 T HN 0.265 nan 8.240 nan 0.000 0.466 319 K N 1.300 121.676 120.400 -0.039 0.000 2.001 319 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 319 K C 1.851 178.421 176.600 -0.049 0.000 1.048 319 K CA 1.931 58.204 56.287 -0.024 0.000 0.932 319 K CB -0.093 32.416 32.500 0.014 0.000 0.715 319 K HN 0.365 nan 8.250 nan 0.000 0.437 320 D N 0.244 120.612 120.400 -0.054 0.000 2.355 320 D HA -0.103 4.537 4.640 -0.000 0.000 0.218 320 D C 1.706 177.948 176.300 -0.096 0.000 1.004 320 D CA 0.844 54.815 54.000 -0.049 0.000 0.880 320 D CB 0.117 40.916 40.800 -0.002 0.000 0.911 320 D HN 0.243 nan 8.370 nan 0.000 0.528 321 V N -2.928 116.865 119.914 -0.202 0.000 2.672 321 V HA 0.375 4.495 4.120 -0.000 0.000 0.242 321 V C 1.972 177.966 176.094 -0.167 0.000 1.059 321 V CA 0.871 63.033 62.300 -0.230 0.000 1.081 321 V CB -0.773 30.774 31.823 -0.459 0.000 0.752 321 V HN 0.302 nan 8.190 nan 0.000 0.472 322 G N 1.048 109.743 108.800 -0.176 0.000 2.699 322 G HA2 -0.500 3.460 3.960 -0.000 0.000 0.351 322 G HA3 -0.500 3.460 3.960 -0.000 0.000 0.351 322 G C 0.856 175.690 174.900 -0.110 0.000 1.191 322 G CA 1.460 46.486 45.100 -0.123 0.000 0.953 322 G HN 0.558 nan 8.290 nan 0.000 0.557 323 E N 1.467 121.619 120.200 -0.079 0.000 2.338 323 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 323 E C 2.470 179.033 176.600 -0.062 0.000 1.007 323 E CA 1.617 57.975 56.400 -0.070 0.000 0.849 323 E CB -0.074 29.595 29.700 -0.052 0.000 0.774 323 E HN 0.793 nan 8.360 nan 0.000 0.506 324 K N -1.323 119.044 120.400 -0.055 0.000 2.379 324 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 324 K C -0.043 176.546 176.600 -0.017 0.000 1.031 324 K CA 0.448 56.719 56.287 -0.026 0.000 1.037 324 K CB 0.683 33.179 32.500 -0.006 0.000 0.824 324 K HN -0.177 nan 8.250 nan 0.000 0.516 325 T N 0.819 115.337 114.554 -0.059 0.000 2.933 325 T HA 0.119 4.469 4.350 -0.000 0.000 0.305 325 T C -1.677 172.970 174.700 -0.088 0.000 1.092 325 T CA -0.758 61.315 62.100 -0.045 0.000 1.008 325 T CB 2.526 71.354 68.868 -0.066 0.000 1.102 325 T HN 0.120 nan 8.240 nan 0.000 0.469 326 Q N 1.635 121.415 119.800 -0.033 0.000 2.261 326 Q HA 0.581 4.921 4.340 -0.000 0.000 0.252 326 Q C -1.333 174.605 176.000 -0.104 0.000 0.915 326 Q CA -0.493 55.270 55.803 -0.066 0.000 0.915 326 Q CB 0.800 29.561 28.738 0.038 0.000 1.204 326 Q HN 0.476 nan 8.270 nan 0.000 0.421 327 V N 6.627 126.449 119.914 -0.153 0.000 2.325 327 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 327 V C -0.127 175.878 176.094 -0.149 0.000 1.016 327 V CA -0.513 61.724 62.300 -0.106 0.000 0.818 327 V CB 0.942 32.731 31.823 -0.057 0.000 1.019 327 V HN 0.750 nan 8.190 nan 0.000 0.434 328 I N 3.355 123.848 120.570 -0.128 0.000 2.519 328 I HA 0.539 4.709 4.170 -0.000 0.000 0.287 328 I C 1.020 177.093 176.117 -0.073 0.000 1.047 328 I CA 0.061 61.278 61.300 -0.139 0.000 1.381 328 I CB 1.277 39.190 38.000 -0.144 0.000 1.417 328 I HN 0.643 nan 8.210 nan 0.000 0.540 329 G N 2.886 111.615 108.800 -0.118 0.000 2.417 329 G HA2 0.362 4.322 3.960 -0.000 0.000 0.320 329 G HA3 0.362 4.322 3.960 -0.000 0.000 0.320 329 G C -0.571 174.267 174.900 -0.103 0.000 1.204 329 G CA -0.180 44.839 45.100 -0.134 0.000 0.923 329 G HN 0.671 nan 8.290 nan 0.000 0.466 330 D N 0.841 121.179 120.400 -0.104 0.000 3.137 330 D HA 0.007 4.647 4.640 -0.000 0.000 0.236 330 D C 1.430 177.658 176.300 -0.121 0.000 1.557 330 D CA 0.161 54.107 54.000 -0.090 0.000 1.305 330 D CB 0.346 41.106 40.800 -0.066 0.000 1.065 330 D HN 0.177 nan 8.370 nan 0.000 0.290 331 D N 0.731 121.061 120.400 -0.116 0.000 2.144 331 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 331 D C 2.078 178.231 176.300 -0.246 0.000 0.984 331 D CA 0.466 54.382 54.000 -0.139 0.000 0.834 331 D CB -0.111 40.630 40.800 -0.099 0.000 0.955 331 D HN 0.331 nan 8.370 nan 0.000 0.465 332 I N 0.124 120.507 120.570 -0.311 0.000 2.394 332 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 332 I C 1.694 177.537 176.117 -0.457 0.000 1.136 332 I CA 0.929 61.928 61.300 -0.501 0.000 1.425 332 I CB 0.218 37.715 38.000 -0.839 0.000 1.079 332 I HN -0.050 nan 8.210 nan 0.000 0.425 333 L N -0.814 120.219 121.223 -0.316 0.000 2.362 333 L HA 0.125 4.465 4.340 -0.000 0.000 0.204 333 L C 1.328 178.072 176.870 -0.209 0.000 1.060 333 L CA -0.011 54.699 54.840 -0.216 0.000 0.827 333 L CB 0.063 42.074 42.059 -0.080 0.000 1.027 333 L HN -0.167 nan 8.230 nan 0.000 0.474 334 V N 1.408 121.221 119.914 -0.170 0.000 4.935 334 V HA -0.289 3.831 4.120 -0.000 0.000 0.273 334 V C 0.710 176.773 176.094 -0.053 0.000 0.517 334 V CA 1.081 63.314 62.300 -0.110 0.000 0.745 334 V CB -2.740 29.006 31.823 -0.128 0.000 0.647 334 V HN 0.771 nan 8.190 nan 0.000 1.220 335 T N 0.044 114.576 114.554 -0.036 0.000 3.760 335 T HA -0.267 4.083 4.350 -0.000 0.000 0.366 335 T C 0.258 174.966 174.700 0.014 0.000 0.761 335 T CA 1.421 63.520 62.100 -0.002 0.000 1.887 335 T CB -1.069 67.804 68.868 0.008 0.000 1.811 335 T HN 0.954 nan 8.240 nan 0.000 0.749 336 N N 0.699 119.402 118.700 0.005 0.000 2.417 336 N HA 0.267 5.007 4.740 -0.000 0.000 0.274 336 N C 1.180 176.724 175.510 0.058 0.000 0.987 336 N CA -0.841 52.237 53.050 0.047 0.000 0.912 336 N CB 0.734 39.251 38.487 0.051 0.000 1.177 336 N HN -0.048 nan 8.380 nan 0.000 0.490 337 I N 3.575 124.187 120.570 0.071 0.000 2.068 337 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 337 I C 2.168 178.331 176.117 0.077 0.000 1.046 337 I CA 1.265 62.596 61.300 0.051 0.000 1.306 337 I CB -0.843 37.187 38.000 0.049 0.000 1.023 337 I HN 0.630 nan 8.210 nan 0.000 0.399 338 L N -0.179 121.137 121.223 0.154 0.000 2.129 338 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 338 L C 2.808 179.860 176.870 0.303 0.000 1.087 338 L CA 1.144 56.124 54.840 0.233 0.000 0.757 338 L CB -0.577 41.681 42.059 0.330 0.000 0.896 338 L HN 0.272 nan 8.230 nan 0.000 0.434 339 R N 0.098 120.730 120.500 0.220 0.000 2.062 339 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 339 R C 2.199 178.542 176.300 0.072 0.000 1.128 339 R CA 1.186 57.329 56.100 0.071 0.000 0.960 339 R CB -0.594 29.602 30.300 -0.174 0.000 0.855 339 R HN 0.372 nan 8.270 nan 0.000 0.432 340 I N 1.252 121.840 120.570 0.030 0.000 2.163 340 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 340 I C 2.107 178.176 176.117 -0.080 0.000 1.085 340 I CA 1.542 62.824 61.300 -0.029 0.000 1.347 340 I CB -0.361 37.587 38.000 -0.087 0.000 1.044 340 I HN 0.230 nan 8.210 nan 0.000 0.408 341 E N 0.663 120.838 120.200 -0.041 0.000 2.110 341 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 341 E C 2.156 178.753 176.600 -0.005 0.000 0.988 341 E CA 1.138 57.507 56.400 -0.050 0.000 0.804 341 E CB -0.108 29.578 29.700 -0.023 0.000 0.745 341 E HN 0.407 nan 8.360 nan 0.000 0.458 342 K N 0.752 121.185 120.400 0.056 0.000 2.103 342 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 342 K C 2.112 178.768 176.600 0.092 0.000 1.052 342 K CA 0.995 57.304 56.287 0.036 0.000 0.945 342 K CB -0.026 32.488 32.500 0.023 0.000 0.722 342 K HN 0.067 nan 8.250 nan 0.000 0.443 343 A N 1.254 124.203 122.820 0.216 0.000 1.930 343 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 343 A C 2.059 179.839 177.584 0.326 0.000 1.175 343 A CA 0.978 53.233 52.037 0.365 0.000 0.627 343 A CB -0.474 18.769 19.000 0.406 0.000 0.815 343 A HN 0.293 nan 8.150 nan 0.000 0.443 344 L N -0.577 120.707 121.223 0.102 0.000 2.017 344 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 344 L C 2.631 179.546 176.870 0.074 0.000 1.073 344 L CA 1.963 56.800 54.840 -0.005 0.000 0.745 344 L CB -0.405 41.481 42.059 -0.288 0.000 0.894 344 L HN 0.461 nan 8.230 nan 0.000 0.432 345 K N 0.050 120.474 120.400 0.040 0.000 2.097 345 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 345 K C 1.127 177.768 176.600 0.069 0.000 1.049 345 K CA 1.781 58.087 56.287 0.033 0.000 0.933 345 K CB 0.068 32.568 32.500 -0.001 0.000 0.717 345 K HN 0.239 nan 8.250 nan 0.000 0.442 346 D N 0.640 121.106 120.400 0.110 0.000 2.340 346 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 346 D C -0.392 176.020 176.300 0.187 0.000 1.039 346 D CA 0.308 54.391 54.000 0.139 0.000 0.866 346 D CB 0.280 41.183 40.800 0.171 0.000 0.913 346 D HN 0.159 nan 8.370 nan 0.000 0.523 347 K N -0.173 120.360 120.400 0.220 0.000 3.077 347 K HA -0.244 4.076 4.320 -0.000 0.000 0.264 347 K C 0.907 177.633 176.600 0.210 0.000 1.008 347 K CA 0.326 56.755 56.287 0.236 0.000 0.740 347 K CB -1.291 31.303 32.500 0.157 0.000 1.273 347 K HN 0.203 nan 8.250 nan 0.000 0.477 348 A N -0.766 122.206 122.820 0.252 0.000 2.014 348 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 348 A C 1.040 178.682 177.584 0.095 0.000 1.163 348 A CA 1.223 53.374 52.037 0.191 0.000 0.652 348 A CB 0.191 19.249 19.000 0.097 0.000 0.808 348 A HN 0.556 nan 8.150 nan 0.000 0.449 349 C N -2.402 116.831 119.300 -0.111 0.000 3.307 349 C HA 0.584 5.044 4.460 -0.000 0.000 0.350 349 C C 0.106 174.509 174.990 -0.979 0.000 1.549 349 C CA -0.077 58.636 59.018 -0.510 0.000 1.396 349 C CB 1.527 28.747 27.740 -0.867 0.000 1.970 349 C HN 0.689 nan 8.230 nan 0.000 0.441 350 N N -0.831 117.185 118.700 -1.140 0.000 2.286 350 N HA 0.293 5.033 4.740 -0.000 0.000 0.245 350 N C -0.916 174.088 175.510 -0.844 0.000 1.363 350 N CA -0.058 52.301 53.050 -1.151 0.000 0.822 350 N CB 0.305 38.509 38.487 -0.472 0.000 1.345 350 N HN 0.783 nan 8.380 nan 0.000 0.494 351 C N 0.353 119.110 119.300 -0.904 0.000 3.247 351 C HA 0.679 5.139 4.460 -0.000 0.000 0.375 351 C C -1.960 172.953 174.990 -0.128 0.000 1.102 351 C CA -1.087 57.761 59.018 -0.282 0.000 1.227 351 C CB 0.370 27.997 27.740 -0.189 0.000 1.586 351 C HN 0.425 nan 8.230 nan 0.000 0.544 352 L N 4.867 126.164 121.223 0.123 0.000 2.322 352 L HA 0.807 5.147 4.340 -0.000 0.000 0.281 352 L C -0.838 176.050 176.870 0.031 0.000 1.014 352 L CA -0.294 54.634 54.840 0.146 0.000 0.815 352 L CB 1.497 43.700 42.059 0.239 0.000 1.247 352 L HN 0.723 nan 8.230 nan 0.000 0.421 353 L N 5.669 126.888 121.223 -0.006 0.000 2.259 353 L HA 0.437 4.777 4.340 -0.000 0.000 0.288 353 L C -0.911 175.952 176.870 -0.013 0.000 1.051 353 L CA -0.156 54.663 54.840 -0.036 0.000 0.824 353 L CB 0.885 42.909 42.059 -0.058 0.000 1.206 353 L HN 0.696 nan 8.230 nan 0.000 0.429 354 L N 6.003 127.223 121.223 -0.005 0.000 2.295 354 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 354 L C -0.390 176.486 176.870 0.009 0.000 1.079 354 L CA 0.276 55.121 54.840 0.008 0.000 0.830 354 L CB -0.003 42.065 42.059 0.015 0.000 1.200 354 L HN 0.520 nan 8.230 nan 0.000 0.438 355 K N 4.587 124.992 120.400 0.008 0.000 2.414 355 K HA 0.168 4.487 4.320 -0.000 0.000 0.251 355 K C 0.811 177.426 176.600 0.025 0.000 1.037 355 K CA -0.357 55.935 56.287 0.009 0.000 0.980 355 K CB 1.854 34.346 32.500 -0.012 0.000 1.280 355 K HN 0.537 nan 8.250 nan 0.000 0.451 356 V N 3.136 123.079 119.914 0.050 0.000 2.380 356 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 356 V C 1.687 177.802 176.094 0.034 0.000 1.063 356 V CA 2.511 64.849 62.300 0.064 0.000 1.055 356 V CB -0.278 31.623 31.823 0.130 0.000 0.657 356 V HN 0.843 nan 8.190 nan 0.000 0.455 357 N N -0.353 118.359 118.700 0.020 0.000 2.461 357 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 357 N C 1.665 177.180 175.510 0.007 0.000 1.134 357 N CA 1.265 54.316 53.050 0.003 0.000 0.878 357 N CB -0.243 38.240 38.487 -0.007 0.000 0.972 357 N HN 0.713 nan 8.380 nan 0.000 0.456 358 Q N -0.087 119.720 119.800 0.012 0.000 2.354 358 Q HA 0.213 4.553 4.340 -0.000 0.000 0.203 358 Q C 1.610 177.627 176.000 0.028 0.000 0.933 358 Q CA 0.341 56.152 55.803 0.014 0.000 0.901 358 Q CB 0.213 28.954 28.738 0.005 0.000 1.007 358 Q HN 0.460 nan 8.270 nan 0.000 0.495 359 I N -2.095 118.493 120.570 0.031 0.000 3.526 359 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 359 I C 1.108 177.249 176.117 0.041 0.000 1.229 359 I CA 1.100 62.426 61.300 0.043 0.000 1.408 359 I CB 0.544 38.570 38.000 0.043 0.000 1.127 359 I HN 0.395 nan 8.210 nan 0.000 0.439 360 G N 0.724 109.539 108.800 0.025 0.000 2.349 360 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 360 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 360 G C 0.381 175.279 174.900 -0.004 0.000 1.044 360 G CA 0.207 45.315 45.100 0.012 0.000 0.633 360 G HN 0.656 nan 8.290 nan 0.000 0.506 361 S N -0.935 114.767 115.700 0.004 0.000 2.627 361 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 361 S C 0.905 175.515 174.600 0.017 0.000 1.127 361 S CA 0.166 58.363 58.200 -0.006 0.000 0.863 361 S CB 2.070 65.263 63.200 -0.010 0.000 1.121 361 S HN 0.828 nan 8.310 nan 0.000 0.479 362 V N 1.361 121.288 119.914 0.022 0.000 2.358 362 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 362 V C 2.679 178.806 176.094 0.055 0.000 1.047 362 V CA 2.535 64.881 62.300 0.077 0.000 1.035 362 V CB -1.488 30.406 31.823 0.119 0.000 0.658 362 V HN 1.030 nan 8.190 nan 0.000 0.452 363 T N -0.062 114.509 114.554 0.028 0.000 2.684 363 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 363 T C 1.803 176.511 174.700 0.014 0.000 1.036 363 T CA 1.933 64.040 62.100 0.012 0.000 1.148 363 T CB -0.276 68.592 68.868 -0.001 0.000 0.863 363 T HN 0.599 nan 8.240 nan 0.000 0.436 364 E N 0.935 121.146 120.200 0.019 0.000 2.106 364 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 364 E C 2.549 179.166 176.600 0.029 0.000 0.984 364 E CA 0.801 57.217 56.400 0.026 0.000 0.806 364 E CB -0.212 29.509 29.700 0.036 0.000 0.750 364 E HN 0.480 nan 8.360 nan 0.000 0.458 365 A N 1.192 124.035 122.820 0.037 0.000 1.933 365 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 365 A C 2.152 179.754 177.584 0.030 0.000 1.175 365 A CA 1.040 53.103 52.037 0.043 0.000 0.628 365 A CB -0.516 18.527 19.000 0.071 0.000 0.814 365 A HN 0.135 nan 8.150 nan 0.000 0.444 366 I N 0.186 120.771 120.570 0.024 0.000 2.202 366 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 366 I C 2.652 178.766 176.117 -0.005 0.000 1.091 366 I CA 1.799 63.102 61.300 0.005 0.000 1.368 366 I CB -0.533 37.464 38.000 -0.006 0.000 1.058 366 I HN 0.654 nan 8.210 nan 0.000 0.410 367 E N 1.976 122.174 120.200 -0.004 0.000 2.204 367 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 367 E C 2.151 178.742 176.600 -0.014 0.000 0.990 367 E CA 1.201 57.594 56.400 -0.011 0.000 0.821 367 E CB -0.258 29.438 29.700 -0.007 0.000 0.750 367 E HN 0.445 nan 8.360 nan 0.000 0.477 368 A N 1.328 124.146 122.820 -0.003 0.000 1.877 368 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 368 A C 2.491 180.068 177.584 -0.010 0.000 1.186 368 A CA 1.305 53.339 52.037 -0.006 0.000 0.620 368 A CB -1.183 17.824 19.000 0.012 0.000 0.822 368 A HN 0.579 nan 8.150 nan 0.000 0.443 369 C N -0.419 118.881 119.300 -0.001 0.000 2.429 369 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 369 C C 2.616 177.599 174.990 -0.011 0.000 1.262 369 C CA 1.124 60.143 59.018 0.002 0.000 1.733 369 C CB -1.541 26.198 27.740 -0.001 0.000 2.010 369 C HN 0.578 nan 8.230 nan 0.000 0.483 370 L N 0.403 121.613 121.223 -0.022 0.000 2.131 370 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 370 L C 2.522 179.366 176.870 -0.043 0.000 1.092 370 L CA 0.993 55.816 54.840 -0.029 0.000 0.759 370 L CB -0.754 41.287 42.059 -0.030 0.000 0.903 370 L HN 0.389 nan 8.230 nan 0.000 0.435 371 L N 0.151 121.338 121.223 -0.060 0.000 2.056 371 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 371 L C 2.604 179.378 176.870 -0.159 0.000 1.078 371 L CA 1.977 56.755 54.840 -0.104 0.000 0.749 371 L CB -0.683 41.309 42.059 -0.112 0.000 0.901 371 L HN 0.125 nan 8.230 nan 0.000 0.433 372 A N -1.048 121.695 122.820 -0.127 0.000 1.855 372 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 372 A C 2.178 179.757 177.584 -0.007 0.000 1.191 372 A CA 1.706 53.672 52.037 -0.118 0.000 0.613 372 A CB -0.654 18.391 19.000 0.074 0.000 0.829 372 A HN 0.611 nan 8.150 nan 0.000 0.442 373 Q N -0.082 119.736 119.800 0.030 0.000 2.135 373 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 373 Q C 1.822 177.863 176.000 0.068 0.000 0.981 373 Q CA 1.852 57.694 55.803 0.066 0.000 0.856 373 Q CB -0.269 28.480 28.738 0.018 0.000 0.902 373 Q HN 0.874 nan 8.270 nan 0.000 0.425 374 K N -0.725 119.679 120.400 0.008 0.000 2.487 374 K HA 0.135 4.455 4.320 -0.000 0.000 0.192 374 K C 0.741 177.328 176.600 -0.021 0.000 1.027 374 K CA 0.616 56.905 56.287 0.004 0.000 1.054 374 K CB 0.508 32.996 32.500 -0.019 0.000 0.824 374 K HN -0.144 nan 8.250 nan 0.000 0.510 375 S N 0.561 116.229 115.700 -0.054 0.000 2.601 375 S HA 0.251 4.721 4.470 -0.000 0.000 0.244 375 S C 0.780 175.397 174.600 0.028 0.000 1.001 375 S CA -0.059 58.083 58.200 -0.098 0.000 0.984 375 S CB 1.027 64.043 63.200 -0.307 0.000 0.842 375 S HN 0.658 nan 8.310 nan 0.000 0.474 376 G N 0.831 109.697 108.800 0.110 0.000 2.143 376 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 376 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 376 G C -0.223 174.882 174.900 0.343 0.000 0.981 376 G CA -0.130 45.075 45.100 0.176 0.000 0.665 376 G HN 0.418 nan 8.290 nan 0.000 0.528 377 W N 0.142 121.450 121.300 0.013 0.000 2.509 377 W HA 0.715 5.375 4.660 -0.000 0.000 0.351 377 W C 0.832 177.361 176.519 0.016 0.000 1.107 377 W CA -0.230 57.118 57.345 0.004 0.000 1.264 377 W CB 1.033 30.490 29.460 -0.004 0.000 1.312 377 W HN 0.418 nan 8.180 nan 0.000 0.608 378 G N -0.010 108.908 108.800 0.196 0.000 2.511 378 G HA2 0.625 4.585 3.960 -0.000 0.000 0.316 378 G HA3 0.625 4.585 3.960 -0.000 0.000 0.316 378 G C -1.720 173.248 174.900 0.112 0.000 1.210 378 G CA -0.663 44.498 45.100 0.102 0.000 0.969 378 G HN 0.267 nan 8.290 nan 0.000 0.492 379 V N -0.080 119.868 119.914 0.058 0.000 2.668 379 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 379 V C -0.562 175.530 176.094 -0.003 0.000 1.071 379 V CA -0.645 61.680 62.300 0.041 0.000 0.894 379 V CB 1.629 33.474 31.823 0.037 0.000 1.008 379 V HN 0.832 nan 8.190 nan 0.000 0.425 380 Q N 3.782 123.560 119.800 -0.037 0.000 2.381 380 Q HA 0.577 4.917 4.340 -0.000 0.000 0.263 380 Q C -1.141 174.820 176.000 -0.065 0.000 1.030 380 Q CA -0.457 55.292 55.803 -0.089 0.000 0.772 380 Q CB 1.925 30.537 28.738 -0.210 0.000 1.232 380 Q HN 0.620 nan 8.270 nan 0.000 0.476 381 V N 2.973 122.860 119.914 -0.046 0.000 2.673 381 V HA 0.139 4.259 4.120 -0.000 0.000 0.303 381 V C 0.229 176.313 176.094 -0.017 0.000 1.046 381 V CA 0.365 62.649 62.300 -0.026 0.000 1.126 381 V CB 1.193 32.996 31.823 -0.033 0.000 0.934 381 V HN 0.778 nan 8.190 nan 0.000 0.487 382 S N 3.115 118.824 115.700 0.015 0.000 2.568 382 S HA 0.573 5.043 4.470 -0.000 0.000 0.293 382 S C -0.444 174.220 174.600 0.107 0.000 1.089 382 S CA -0.902 57.344 58.200 0.076 0.000 0.945 382 S CB 1.072 64.289 63.200 0.028 0.000 1.077 382 S HN 0.976 nan 8.310 nan 0.000 0.485 383 H N 2.060 121.104 119.070 -0.043 0.000 2.437 383 H HA 0.667 5.223 4.556 -0.000 0.000 0.338 383 H C -0.433 174.883 175.328 -0.019 0.000 1.495 383 H CA -0.671 55.355 56.048 -0.036 0.000 1.453 383 H CB 0.177 29.908 29.762 -0.051 0.000 1.707 383 H HN 0.432 nan 8.280 nan 0.000 0.655 384 R N -0.774 119.629 120.500 -0.162 0.000 2.919 384 R HA 0.282 4.622 4.340 -0.000 0.000 0.260 384 R C 1.185 177.362 176.300 -0.205 0.000 1.067 384 R CA -0.903 55.066 56.100 -0.219 0.000 1.003 384 R CB 1.233 31.482 30.300 -0.084 0.000 1.192 384 R HN 0.731 nan 8.270 nan 0.000 0.488 385 S N 0.005 115.608 115.700 -0.161 0.000 2.399 385 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 385 S C 1.070 175.648 174.600 -0.038 0.000 1.022 385 S CA 1.466 59.606 58.200 -0.100 0.000 0.983 385 S CB 0.005 63.158 63.200 -0.078 0.000 0.803 385 S HN 0.713 nan 8.310 nan 0.000 0.480 386 G N 2.291 111.073 108.800 -0.030 0.000 2.800 386 G HA2 0.468 4.428 3.960 -0.000 0.000 0.340 386 G HA3 0.468 4.428 3.960 -0.000 0.000 0.340 386 G C -0.362 174.535 174.900 -0.004 0.000 1.089 386 G CA -0.431 44.661 45.100 -0.012 0.000 1.144 386 G HN 0.032 nan 8.290 nan 0.000 0.461 387 E N 0.539 120.747 120.200 0.014 0.000 2.302 387 E HA 0.611 4.961 4.350 -0.000 0.000 0.255 387 E C 0.580 177.188 176.600 0.013 0.000 1.099 387 E CA -0.264 56.149 56.400 0.023 0.000 0.929 387 E CB 1.819 31.547 29.700 0.048 0.000 1.203 387 E HN 0.542 nan 8.360 nan 0.000 0.459 388 T N -2.664 111.900 114.554 0.016 0.000 2.831 388 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 388 T C 0.531 175.242 174.700 0.018 0.000 1.070 388 T CA -0.756 61.350 62.100 0.011 0.000 1.010 388 T CB 1.073 69.945 68.868 0.006 0.000 1.264 388 T HN 0.376 nan 8.240 nan 0.000 0.532 389 E N 0.348 120.559 120.200 0.018 0.000 2.416 389 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 389 E C -0.342 176.277 176.600 0.031 0.000 1.091 389 E CA -0.146 56.267 56.400 0.022 0.000 0.889 389 E CB -0.331 29.382 29.700 0.020 0.000 1.015 389 E HN 0.617 nan 8.360 nan 0.000 0.479 390 D N 1.687 122.110 120.400 0.038 0.000 2.249 390 D HA 0.043 4.683 4.640 -0.000 0.000 0.246 390 D C 0.341 176.687 176.300 0.077 0.000 1.114 390 D CA -0.390 53.648 54.000 0.064 0.000 0.854 390 D CB 1.386 42.224 40.800 0.064 0.000 1.132 390 D HN 0.019 nan 8.370 nan 0.000 0.461 391 S N 3.151 118.903 115.700 0.086 0.000 2.622 391 S HA 0.011 4.481 4.470 -0.000 0.000 0.236 391 S C 1.591 176.243 174.600 0.087 0.000 0.956 391 S CA -0.663 57.571 58.200 0.057 0.000 0.971 391 S CB -0.557 62.661 63.200 0.030 0.000 0.782 391 S HN 0.490 nan 8.310 nan 0.000 0.468 392 F N 3.659 123.615 119.950 0.009 0.000 2.120 392 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 392 F C 1.800 177.608 175.800 0.014 0.000 1.095 392 F CA 1.965 59.978 58.000 0.022 0.000 1.249 392 F CB -0.339 38.674 39.000 0.023 0.000 0.995 392 F HN 0.435 nan 8.300 nan 0.000 0.480 393 I N -1.308 119.263 120.570 0.001 0.000 2.756 393 I HA -0.044 4.126 4.170 -0.000 0.000 0.262 393 I C 2.157 178.171 176.117 -0.171 0.000 1.225 393 I CA 1.177 62.412 61.300 -0.108 0.000 1.472 393 I CB -1.170 36.836 38.000 0.011 0.000 1.094 393 I HN 0.142 nan 8.210 nan 0.000 0.454 394 A N 2.055 124.784 122.820 -0.151 0.000 1.873 394 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 394 A C 1.745 179.240 177.584 -0.149 0.000 1.186 394 A CA 2.116 54.071 52.037 -0.137 0.000 0.616 394 A CB -0.721 18.218 19.000 -0.101 0.000 0.823 394 A HN 0.496 nan 8.150 nan 0.000 0.442 395 D N -0.617 119.676 120.400 -0.179 0.000 2.183 395 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 395 D C 1.714 177.896 176.300 -0.197 0.000 0.969 395 D CA 0.694 54.621 54.000 -0.121 0.000 0.842 395 D CB -0.190 40.575 40.800 -0.059 0.000 0.957 395 D HN 0.321 nan 8.370 nan 0.000 0.484 396 L N 0.492 121.482 121.223 -0.388 0.000 1.994 396 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 396 L C 2.165 178.944 176.870 -0.150 0.000 1.071 396 L CA 1.361 56.008 54.840 -0.322 0.000 0.745 396 L CB -0.672 41.164 42.059 -0.371 0.000 0.892 396 L HN 0.022 nan 8.230 nan 0.000 0.431 397 V N -1.243 118.593 119.914 -0.130 0.000 2.490 397 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 397 V C 2.331 178.382 176.094 -0.072 0.000 1.061 397 V CA 1.836 64.085 62.300 -0.083 0.000 1.064 397 V CB 0.015 31.793 31.823 -0.075 0.000 0.670 397 V HN 0.346 nan 8.190 nan 0.000 0.461 398 V N 0.602 120.468 119.914 -0.081 0.000 2.379 398 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 398 V C 2.717 178.798 176.094 -0.021 0.000 1.044 398 V CA 1.898 64.157 62.300 -0.068 0.000 1.036 398 V CB -1.304 30.440 31.823 -0.131 0.000 0.664 398 V HN 0.606 nan 8.190 nan 0.000 0.453 399 G N -0.120 108.680 108.800 -0.000 0.000 2.422 399 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 399 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 399 G C 1.501 176.385 174.900 -0.027 0.000 1.146 399 G CA 0.671 45.778 45.100 0.011 0.000 0.769 399 G HN 0.484 nan 8.290 nan 0.000 0.547 400 L N -0.987 120.210 121.223 -0.043 0.000 2.492 400 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 400 L C 1.643 178.482 176.870 -0.051 0.000 1.132 400 L CA 0.136 54.949 54.840 -0.046 0.000 0.850 400 L CB -0.002 42.033 42.059 -0.041 0.000 0.966 400 L HN 0.245 nan 8.230 nan 0.000 0.454 401 R N -1.066 119.403 120.500 -0.052 0.000 3.422 401 R HA -0.231 4.109 4.340 -0.000 0.000 0.267 401 R C 1.162 177.417 176.300 -0.075 0.000 1.074 401 R CA 0.302 56.363 56.100 -0.065 0.000 0.718 401 R CB -1.881 28.376 30.300 -0.072 0.000 1.157 401 R HN 0.415 nan 8.270 nan 0.000 0.440 402 C N -1.563 117.703 119.300 -0.057 0.000 2.453 402 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 402 C C 2.151 177.121 174.990 -0.033 0.000 1.262 402 C CA 1.058 60.050 59.018 -0.043 0.000 1.718 402 C CB -0.670 27.053 27.740 -0.027 0.000 2.031 402 C HN 0.982 nan 8.230 nan 0.000 0.480 403 G N 0.341 109.125 108.800 -0.027 0.000 2.176 403 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 403 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 403 G C -0.123 174.817 174.900 0.067 0.000 0.986 403 G CA 0.382 45.476 45.100 -0.010 0.000 0.643 403 G HN 0.795 nan 8.290 nan 0.000 0.522 404 Q N -1.003 118.840 119.800 0.071 0.000 2.352 404 Q HA 0.791 5.131 4.340 -0.000 0.000 0.270 404 Q C -1.210 174.804 176.000 0.023 0.000 1.006 404 Q CA -1.133 54.744 55.803 0.122 0.000 0.880 404 Q CB 2.464 31.325 28.738 0.205 0.000 1.392 404 Q HN 0.816 nan 8.270 nan 0.000 0.401 405 I N 1.612 122.217 120.570 0.058 0.000 2.722 405 I HA 0.468 4.638 4.170 -0.000 0.000 0.292 405 I C -1.977 174.146 176.117 0.011 0.000 1.267 405 I CA -0.693 60.599 61.300 -0.012 0.000 1.036 405 I CB 2.250 40.227 38.000 -0.038 0.000 1.281 405 I HN 0.820 nan 8.210 nan 0.000 0.423 406 K N 4.483 124.860 120.400 -0.039 0.000 2.323 406 K HA 0.557 4.877 4.320 -0.000 0.000 0.259 406 K C -0.832 175.674 176.600 -0.157 0.000 0.947 406 K CA -0.577 55.694 56.287 -0.027 0.000 0.819 406 K CB 1.881 34.402 32.500 0.034 0.000 1.109 406 K HN 0.384 nan 8.250 nan 0.000 0.429 407 S N 2.567 118.044 115.700 -0.372 0.000 2.941 407 S HA 0.380 4.850 4.470 -0.000 0.000 0.248 407 S C 0.022 174.239 174.600 -0.638 0.000 0.962 407 S CA 0.239 58.029 58.200 -0.683 0.000 1.092 407 S CB -0.405 62.402 63.200 -0.656 0.000 1.113 407 S HN 1.299 nan 8.310 nan 0.000 0.512 408 G N 1.246 109.622 108.800 -0.706 0.000 2.756 408 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.678 408 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.678 408 G C -0.305 174.682 174.900 0.145 0.000 1.349 408 G CA -0.445 44.538 45.100 -0.194 0.000 0.847 408 G HN 0.694 nan 8.290 nan 0.000 0.548 409 S N 1.451 117.185 115.700 0.057 0.000 2.596 409 S HA 0.495 4.965 4.470 -0.000 0.000 0.260 409 S C -1.524 172.983 174.600 -0.155 0.000 1.336 409 S CA 0.040 58.197 58.200 -0.072 0.000 0.993 409 S CB 1.184 64.197 63.200 -0.313 0.000 0.923 409 S HN 0.743 nan 8.310 nan 0.000 0.567 410 P HA 0.255 nan 4.420 nan 0.000 0.228 410 P C -0.705 176.313 177.300 -0.471 0.000 1.748 410 P CA 0.087 62.897 63.100 -0.484 0.000 0.909 410 P CB -0.722 30.525 31.700 -0.756 0.000 1.882 411 C N 1.579 120.674 119.300 -0.342 0.000 2.985 411 C HA 0.627 5.087 4.460 -0.000 0.000 0.332 411 C C -0.969 173.970 174.990 -0.085 0.000 1.164 411 C CA -0.264 58.618 59.018 -0.227 0.000 1.347 411 C CB 0.505 28.055 27.740 -0.316 0.000 1.764 411 C HN 0.545 nan 8.230 nan 0.000 0.489 412 R N 4.021 124.506 120.500 -0.026 0.000 1.210 412 R HA -0.094 4.246 4.340 -0.000 0.000 0.422 412 R C 0.705 177.015 176.300 0.018 0.000 1.319 412 R CA 0.591 56.693 56.100 0.003 0.000 0.951 412 R CB -1.389 28.911 30.300 -0.000 0.000 3.017 412 R HN 0.907 nan 8.270 nan 0.000 0.506 413 S N 1.690 117.405 115.700 0.025 0.000 2.465 413 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 413 S C 1.675 176.291 174.600 0.026 0.000 1.000 413 S CA 1.478 59.696 58.200 0.030 0.000 0.964 413 S CB -0.078 63.140 63.200 0.030 0.000 0.763 413 S HN 0.712 nan 8.310 nan 0.000 0.512 414 E N 1.240 121.452 120.200 0.021 0.000 2.418 414 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 414 E C 1.416 178.016 176.600 -0.000 0.000 1.026 414 E CA 0.558 56.967 56.400 0.016 0.000 0.862 414 E CB -0.047 29.666 29.700 0.022 0.000 0.799 414 E HN 0.358 nan 8.360 nan 0.000 0.518 415 R N 0.561 121.067 120.500 0.010 0.000 2.087 415 R HA 0.270 4.610 4.340 -0.000 0.000 0.213 415 R C 2.733 179.056 176.300 0.038 0.000 1.137 415 R CA 0.332 56.429 56.100 -0.006 0.000 1.022 415 R CB -0.964 29.380 30.300 0.073 0.000 0.920 415 R HN 0.185 nan 8.270 nan 0.000 0.451 416 L N 1.117 122.424 121.223 0.141 0.000 2.187 416 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 416 L C 2.777 179.708 176.870 0.101 0.000 1.100 416 L CA 1.008 55.969 54.840 0.203 0.000 0.765 416 L CB -0.587 41.543 42.059 0.119 0.000 0.904 416 L HN 0.283 nan 8.230 nan 0.000 0.437 417 C N 0.904 120.223 119.300 0.033 0.000 2.398 417 C HA -0.244 4.216 4.460 -0.000 0.000 0.276 417 C C 2.847 177.820 174.990 -0.028 0.000 1.222 417 C CA 1.480 60.503 59.018 0.009 0.000 1.746 417 C CB -0.413 27.328 27.740 0.001 0.000 2.039 417 C HN 0.417 nan 8.230 nan 0.000 0.470 418 K N -0.349 119.975 120.400 -0.127 0.000 2.062 418 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 418 K C 1.678 178.166 176.600 -0.188 0.000 1.051 418 K CA 1.676 57.833 56.287 -0.217 0.000 0.941 418 K CB -0.759 31.503 32.500 -0.396 0.000 0.719 418 K HN 0.678 nan 8.250 nan 0.000 0.440 419 Y N 1.448 121.751 120.300 0.006 0.000 2.181 419 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 419 Y C 1.842 177.753 175.900 0.017 0.000 1.146 419 Y CA 1.037 59.151 58.100 0.024 0.000 1.164 419 Y CB -0.620 37.893 38.460 0.088 0.000 0.982 419 Y HN 0.109 nan 8.280 nan 0.000 0.515 420 N N -0.007 118.785 118.700 0.154 0.000 2.166 420 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 420 N C 1.853 177.393 175.510 0.050 0.000 1.019 420 N CA 1.284 54.388 53.050 0.089 0.000 0.856 420 N CB -0.433 38.095 38.487 0.069 0.000 0.993 420 N HN 0.363 nan 8.380 nan 0.000 0.426 421 Q N 0.859 120.676 119.800 0.029 0.000 2.119 421 Q HA 0.074 4.414 4.340 -0.000 0.000 0.201 421 Q C 1.959 177.950 176.000 -0.015 0.000 0.972 421 Q CA 1.022 56.829 55.803 0.008 0.000 0.847 421 Q CB -0.292 28.444 28.738 -0.004 0.000 0.903 421 Q HN 0.372 nan 8.270 nan 0.000 0.433 422 L N -0.643 120.573 121.223 -0.010 0.000 2.083 422 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 422 L C 2.454 179.310 176.870 -0.023 0.000 1.083 422 L CA 1.228 56.052 54.840 -0.028 0.000 0.752 422 L CB -0.437 41.634 42.059 0.021 0.000 0.899 422 L HN 0.338 nan 8.230 nan 0.000 0.433 423 M N -0.924 118.683 119.600 0.013 0.000 2.175 423 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 423 M C 2.414 178.708 176.300 -0.010 0.000 1.063 423 M CA 1.600 56.903 55.300 0.004 0.000 1.119 423 M CB -0.363 32.250 32.600 0.022 0.000 1.377 423 M HN 0.166 nan 8.290 nan 0.000 0.415 424 R N 0.454 120.951 120.500 -0.004 0.000 2.075 424 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 424 R C 2.079 178.366 176.300 -0.022 0.000 1.126 424 R CA 1.213 57.315 56.100 0.003 0.000 0.963 424 R CB -0.457 29.858 30.300 0.025 0.000 0.858 424 R HN 0.379 nan 8.270 nan 0.000 0.435 425 I N 0.795 121.313 120.570 -0.087 0.000 2.286 425 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 425 I C 2.548 178.548 176.117 -0.195 0.000 1.115 425 I CA 1.312 62.465 61.300 -0.246 0.000 1.392 425 I CB -0.290 37.424 38.000 -0.478 0.000 1.065 425 I HN 0.285 nan 8.210 nan 0.000 0.418 426 E N 1.079 121.209 120.200 -0.116 0.000 2.072 426 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 426 E C 2.026 178.606 176.600 -0.035 0.000 0.985 426 E CA 1.151 57.509 56.400 -0.070 0.000 0.801 426 E CB 0.122 29.797 29.700 -0.043 0.000 0.750 426 E HN 0.484 nan 8.360 nan 0.000 0.452 427 E N 0.040 120.228 120.200 -0.019 0.000 2.031 427 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 427 E C 2.286 178.897 176.600 0.018 0.000 0.994 427 E CA 1.229 57.630 56.400 0.002 0.000 0.800 427 E CB -0.044 29.663 29.700 0.011 0.000 0.752 427 E HN 0.119 nan 8.360 nan 0.000 0.447 428 S N 1.304 117.023 115.700 0.031 0.000 2.359 428 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 428 S C 2.062 176.707 174.600 0.076 0.000 1.039 428 S CA 1.104 59.349 58.200 0.075 0.000 1.042 428 S CB -0.329 62.961 63.200 0.150 0.000 0.915 428 S HN 0.198 nan 8.310 nan 0.000 0.439 429 L N 0.958 122.214 121.223 0.055 0.000 2.201 429 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 429 L C 1.917 178.808 176.870 0.035 0.000 1.105 429 L CA 0.453 55.327 54.840 0.056 0.000 0.775 429 L CB -1.509 40.562 42.059 0.020 0.000 0.913 429 L HN 0.556 nan 8.230 nan 0.000 0.440 430 G N 0.446 109.260 108.800 0.022 0.000 2.634 430 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.309 430 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.309 430 G C 0.810 175.720 174.900 0.017 0.000 1.265 430 G CA 0.451 45.562 45.100 0.018 0.000 0.998 430 G HN 0.438 nan 8.290 nan 0.000 0.551 431 A N -0.248 122.583 122.820 0.019 0.000 2.255 431 A HA 0.352 4.671 4.320 -0.000 0.000 0.206 431 A C 1.438 179.036 177.584 0.022 0.000 1.193 431 A CA 1.896 53.944 52.037 0.019 0.000 0.794 431 A CB -0.220 18.792 19.000 0.019 0.000 0.794 431 A HN 0.694 nan 8.150 nan 0.000 0.481 432 D N -0.023 120.392 120.400 0.024 0.000 2.895 432 D HA 0.293 4.933 4.640 -0.000 0.000 0.258 432 D C -0.245 176.069 176.300 0.024 0.000 1.311 432 D CA 0.124 54.140 54.000 0.027 0.000 0.843 432 D CB -0.231 40.590 40.800 0.035 0.000 1.055 432 D HN 0.497 nan 8.370 nan 0.000 0.486 433 C N -1.228 118.083 119.300 0.018 0.000 3.312 433 C HA 0.872 5.332 4.460 -0.000 0.000 0.332 433 C C -0.683 174.321 174.990 0.024 0.000 1.340 433 C CA -0.904 58.122 59.018 0.013 0.000 1.265 433 C CB 0.835 28.574 27.740 -0.002 0.000 1.563 433 C HN 0.092 nan 8.230 nan 0.000 0.471 434 V N -1.246 118.685 119.914 0.029 0.000 3.078 434 V HA 0.735 4.854 4.120 -0.000 0.000 0.311 434 V C -1.144 175.007 176.094 0.096 0.000 1.138 434 V CA -0.667 61.668 62.300 0.058 0.000 1.007 434 V CB 1.686 33.532 31.823 0.039 0.000 1.045 434 V HN 1.330 nan 8.190 nan 0.000 0.432 435 Y N 2.429 122.719 120.300 -0.017 0.000 2.326 435 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 435 Y C 1.261 177.164 175.900 0.005 0.000 1.023 435 Y CA 0.056 58.145 58.100 -0.018 0.000 1.143 435 Y CB 1.768 40.207 38.460 -0.035 0.000 1.183 435 Y HN 1.036 nan 8.280 nan 0.000 0.485 436 A N 5.166 127.704 122.820 -0.469 0.000 1.948 436 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 436 A C 2.009 179.409 177.584 -0.306 0.000 1.177 436 A CA 1.766 53.604 52.037 -0.332 0.000 0.636 436 A CB -1.651 17.192 19.000 -0.261 0.000 0.815 436 A HN 1.547 nan 8.150 nan 0.000 0.449 437 G N -0.603 107.786 108.800 -0.684 0.000 2.661 437 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.327 437 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.327 437 G C 0.772 175.716 174.900 0.073 0.000 1.320 437 G CA 0.661 45.674 45.100 -0.145 0.000 0.997 437 G HN 0.426 nan 8.290 nan 0.000 0.543 438 E N 0.489 120.765 120.200 0.125 0.000 2.219 438 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 438 E C 2.566 179.224 176.600 0.096 0.000 0.998 438 E CA 1.448 57.940 56.400 0.154 0.000 0.818 438 E CB -0.364 29.396 29.700 0.101 0.000 0.741 438 E HN 0.345 nan 8.360 nan 0.000 0.477 439 S N 1.090 116.813 115.700 0.040 0.000 2.679 439 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 439 S C 1.164 175.719 174.600 -0.075 0.000 0.951 439 S CA -0.401 57.775 58.200 -0.039 0.000 0.973 439 S CB -0.531 62.662 63.200 -0.011 0.000 0.778 439 S HN 0.355 nan 8.310 nan 0.000 0.477 440 F N 2.029 121.951 119.950 -0.046 0.000 2.287 440 F HA -0.072 4.455 4.527 -0.000 0.000 0.301 440 F C 1.797 177.600 175.800 0.005 0.000 1.069 440 F CA 0.921 58.898 58.000 -0.038 0.000 1.372 440 F CB -0.479 38.529 39.000 0.015 0.000 1.056 440 F HN 0.068 nan 8.300 nan 0.000 0.523 441 R N -0.981 119.108 120.500 -0.684 0.000 2.115 441 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 441 R C 0.203 176.457 176.300 -0.076 0.000 1.100 441 R CA 1.263 57.123 56.100 -0.401 0.000 0.980 441 R CB -0.299 29.700 30.300 -0.502 0.000 0.875 441 R HN 0.398 nan 8.270 nan 0.000 0.445 442 H N -0.058 118.912 119.070 -0.167 0.000 3.093 442 H HA 0.222 4.778 4.556 -0.000 0.000 0.311 442 H C -2.819 172.465 175.328 -0.073 0.000 1.294 442 H CA -1.993 54.003 56.048 -0.086 0.000 1.628 442 H CB 1.337 31.057 29.762 -0.070 0.000 1.874 442 H HN -0.140 nan 8.280 nan 0.000 0.574 443 P HA 0.004 nan 4.420 nan 0.000 0.264 443 P C -0.142 177.105 177.300 -0.088 0.000 1.183 443 P CA 0.262 63.288 63.100 -0.124 0.000 0.763 443 P CB 0.909 32.522 31.700 -0.145 0.000 0.807 444 K N 3.131 123.525 120.400 -0.011 0.000 2.440 444 K HA 0.083 4.403 4.320 -0.000 0.000 0.270 444 K C 0.727 177.297 176.600 -0.051 0.000 0.980 444 K CA 0.106 56.407 56.287 0.024 0.000 0.953 444 K CB 0.389 32.915 32.500 0.044 0.000 0.925 444 K HN 0.393 nan 8.250 nan 0.000 0.497 445 R N 0.555 121.011 120.500 -0.073 0.000 2.577 445 R HA 0.145 4.485 4.340 -0.000 0.000 0.269 445 R C 0.253 176.283 176.300 -0.451 0.000 1.084 445 R CA -0.425 55.553 56.100 -0.203 0.000 1.163 445 R CB 1.196 31.395 30.300 -0.169 0.000 1.100 445 R HN 0.508 nan 8.270 nan 0.000 0.547 446 S N -0.438 115.017 115.700 -0.408 0.000 2.654 446 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 446 S C -0.851 173.407 174.600 -0.570 0.000 1.180 446 S CA -0.551 57.408 58.200 -0.402 0.000 1.021 446 S CB 0.566 63.669 63.200 -0.161 0.000 1.018 446 S HN 0.543 nan 8.310 nan 0.000 0.532 447 H N 0.000 119.076 119.070 0.011 0.000 2.539 447 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 447 H CA 0.000 56.054 56.048 0.010 0.000 1.023 447 H CB 0.000 29.769 29.762 0.011 0.000 1.292 447 H HN 0.000 nan 8.280 nan 0.000 0.496