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 1ywh_1_O DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SXXXXXXXXX XYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXXXXD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPDL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.017 0.000 1.165 1 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 2 R N 2.048 122.541 120.500 -0.013 0.000 2.589 2 R HA 0.772 5.112 4.340 -0.000 0.000 0.293 2 R C -1.155 175.139 176.300 -0.011 0.000 0.963 2 R CA -0.427 55.665 56.100 -0.013 0.000 0.905 2 R CB 2.018 32.312 30.300 -0.010 0.000 1.144 2 R HN 0.485 nan 8.270 nan 0.000 0.459 3 c N 1.966 120.559 118.600 -0.012 0.000 2.848 3 c HA 0.512 5.082 4.570 -0.000 0.000 0.317 3 c C -0.267 173.818 174.090 -0.008 0.000 1.260 3 c CA -1.018 55.305 56.329 -0.009 0.000 1.656 3 c CB 1.829 44.333 42.510 -0.010 0.000 2.174 3 c HN 0.661 nan 8.230 nan 0.000 0.479 4 M N 2.381 121.977 119.600 -0.006 0.000 2.219 4 M HA 0.247 4.727 4.480 -0.000 0.000 0.353 4 M C -0.102 176.194 176.300 -0.005 0.000 1.304 4 M CA 0.600 55.896 55.300 -0.006 0.000 1.115 4 M CB 0.141 32.737 32.600 -0.006 0.000 1.664 4 M HN 0.805 nan 8.290 nan 0.000 0.459 5 Q N 2.754 122.550 119.800 -0.005 0.000 2.333 5 Q HA 0.505 4.845 4.340 -0.000 0.000 0.265 5 Q C -1.879 174.119 176.000 -0.004 0.000 0.989 5 Q CA -0.446 55.355 55.803 -0.004 0.000 0.842 5 Q CB 1.360 30.095 28.738 -0.004 0.000 1.262 5 Q HN 0.793 nan 8.270 nan 0.000 0.451 6 c N 4.259 122.857 118.600 -0.003 0.000 2.481 6 c HA 0.490 5.060 4.570 -0.000 0.000 0.324 6 c C -0.445 173.643 174.090 -0.004 0.000 1.170 6 c CA -0.957 55.369 56.329 -0.004 0.000 1.361 6 c CB 1.586 44.092 42.510 -0.006 0.000 1.977 6 c HN 0.895 nan 8.230 nan 0.000 0.459 7 K N 0.887 121.285 120.400 -0.004 0.000 2.138 7 K HA 0.274 4.594 4.320 -0.000 0.000 0.251 7 K C 1.338 177.934 176.600 -0.007 0.000 1.015 7 K CA 0.036 56.321 56.287 -0.004 0.000 0.917 7 K CB 0.639 33.136 32.500 -0.004 0.000 1.021 7 K HN 0.850 nan 8.250 nan 0.000 0.485 8 T N -2.071 112.478 114.554 -0.008 0.000 2.962 8 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 8 T C 1.157 175.850 174.700 -0.013 0.000 1.088 8 T CA 1.468 63.561 62.100 -0.011 0.000 1.127 8 T CB -0.529 68.332 68.868 -0.011 0.000 0.883 8 T HN 0.693 nan 8.240 nan 0.000 0.493 9 N N 1.380 120.074 118.700 -0.011 0.000 2.515 9 N HA 0.269 5.008 4.740 -0.000 0.000 0.191 9 N C 1.384 176.887 175.510 -0.011 0.000 1.182 9 N CA 0.414 53.458 53.050 -0.011 0.000 0.879 9 N CB -0.662 37.819 38.487 -0.009 0.000 0.984 9 N HN 0.521 nan 8.380 nan 0.000 0.453 10 G N 0.116 108.909 108.800 -0.011 0.000 2.179 10 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 10 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 10 G C -0.550 174.344 174.900 -0.009 0.000 1.010 10 G CA 0.228 45.321 45.100 -0.011 0.000 0.736 10 G HN 0.652 nan 8.290 nan 0.000 0.513 11 D N 0.293 120.689 120.400 -0.008 0.000 2.338 11 D HA 0.457 5.097 4.640 -0.000 0.000 0.255 11 D C 0.467 176.764 176.300 -0.006 0.000 1.237 11 D CA -0.162 53.834 54.000 -0.006 0.000 0.883 11 D CB 0.053 40.850 40.800 -0.005 0.000 1.087 11 D HN 0.213 nan 8.370 nan 0.000 0.485 12 c N 4.776 123.373 118.600 -0.006 0.000 2.614 12 c HA 0.830 5.400 4.570 -0.000 0.000 0.320 12 c C -0.116 173.971 174.090 -0.005 0.000 1.200 12 c CA -0.887 55.439 56.329 -0.006 0.000 1.700 12 c CB 1.609 44.115 42.510 -0.006 0.000 2.275 12 c HN 0.784 nan 8.230 nan 0.000 0.492 13 R N 0.610 121.107 120.500 -0.005 0.000 2.663 13 R HA 0.639 4.979 4.340 -0.000 0.000 0.267 13 R C -2.184 174.112 176.300 -0.006 0.000 1.038 13 R CA -0.452 55.645 56.100 -0.005 0.000 0.886 13 R CB 0.657 30.955 30.300 -0.005 0.000 1.249 13 R HN 0.423 nan 8.270 nan 0.000 0.463 14 V N 1.989 121.900 119.914 -0.006 0.000 2.686 14 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 14 V C 0.112 176.201 176.094 -0.007 0.000 1.055 14 V CA 0.082 62.378 62.300 -0.007 0.000 1.050 14 V CB 0.982 32.801 31.823 -0.006 0.000 0.984 14 V HN 0.899 nan 8.190 nan 0.000 0.482 15 E N 3.118 123.312 120.200 -0.009 0.000 2.292 15 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 15 E C -1.254 175.338 176.600 -0.014 0.000 0.881 15 E CA -0.891 55.503 56.400 -0.011 0.000 0.754 15 E CB 1.733 31.426 29.700 -0.011 0.000 1.201 15 E HN 0.495 nan 8.360 nan 0.000 0.425 16 E N 2.144 122.336 120.200 -0.014 0.000 2.290 16 E HA 0.149 4.499 4.350 -0.000 0.000 0.277 16 E C -0.275 176.311 176.600 -0.024 0.000 1.035 16 E CA -0.420 55.970 56.400 -0.017 0.000 0.873 16 E CB 1.028 30.719 29.700 -0.015 0.000 1.029 16 E HN 0.536 nan 8.360 nan 0.000 0.419 17 c N 2.463 121.045 118.600 -0.031 0.000 2.676 17 c HA 0.339 4.909 4.570 -0.000 0.000 0.416 17 c C 1.203 175.263 174.090 -0.050 0.000 1.299 17 c CA -0.551 55.751 56.329 -0.046 0.000 2.048 17 c CB -0.101 42.377 42.510 -0.054 0.000 2.713 17 c HN 0.760 nan 8.230 nan 0.000 0.624 18 A N 3.274 126.053 122.820 -0.067 0.000 2.406 18 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 18 A C 0.181 177.724 177.584 -0.069 0.000 1.082 18 A CA -0.325 51.674 52.037 -0.063 0.000 0.786 18 A CB 0.074 19.032 19.000 -0.070 0.000 1.029 18 A HN 0.812 nan 8.150 nan 0.000 0.495 19 L N 1.452 122.647 121.223 -0.046 0.000 2.628 19 L HA 0.201 4.541 4.340 -0.000 0.000 0.274 19 L C 1.560 178.403 176.870 -0.046 0.000 1.209 19 L CA 2.358 57.176 54.840 -0.037 0.000 0.930 19 L CB -0.770 41.277 42.059 -0.020 0.000 1.183 19 L HN 1.409 nan 8.230 nan 0.000 0.492 20 G N 3.651 112.426 108.800 -0.042 0.000 2.132 20 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.234 20 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.234 20 G C 0.509 175.356 174.900 -0.088 0.000 0.989 20 G CA -0.054 45.025 45.100 -0.034 0.000 0.676 20 G HN 0.627 nan 8.290 nan 0.000 0.522 21 Q N 0.556 120.274 119.800 -0.137 0.000 2.769 21 Q HA 0.211 4.551 4.340 -0.000 0.000 0.375 21 Q C -0.100 175.847 176.000 -0.088 0.000 0.996 21 Q CA -0.418 55.271 55.803 -0.190 0.000 1.042 21 Q CB 0.352 28.915 28.738 -0.292 0.000 1.329 21 Q HN 0.403 nan 8.270 nan 0.000 0.427 22 D N 1.276 121.650 120.400 -0.045 0.000 2.400 22 D HA 0.085 4.725 4.640 -0.000 0.000 0.243 22 D C -0.028 176.265 176.300 -0.011 0.000 1.184 22 D CA 0.605 54.592 54.000 -0.022 0.000 0.853 22 D CB 0.409 41.203 40.800 -0.010 0.000 0.944 22 D HN 0.344 nan 8.370 nan 0.000 0.501 23 L N -0.253 120.962 121.223 -0.013 0.000 2.424 23 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 23 L C -0.503 176.365 176.870 -0.004 0.000 0.995 23 L CA -0.867 53.973 54.840 -0.000 0.000 0.821 23 L CB 2.686 44.754 42.059 0.016 0.000 1.383 23 L HN -0.069 nan 8.230 nan 0.000 0.410 24 c N 0.870 119.471 118.600 0.001 0.000 2.358 24 c HA 0.801 5.371 4.570 -0.000 0.000 0.354 24 c C 0.062 174.157 174.090 0.008 0.000 1.183 24 c CA -0.646 55.684 56.329 0.001 0.000 2.150 24 c CB 1.300 43.809 42.510 -0.001 0.000 2.361 24 c HN 0.870 nan 8.230 nan 0.000 0.535 25 R N -0.034 120.472 120.500 0.009 0.000 2.808 25 R HA 0.820 5.159 4.340 -0.000 0.000 0.272 25 R C -1.570 174.734 176.300 0.008 0.000 0.995 25 R CA -0.343 55.764 56.100 0.013 0.000 0.917 25 R CB 1.278 31.590 30.300 0.021 0.000 1.217 25 R HN 0.558 nan 8.270 nan 0.000 0.471 26 T N 1.563 116.122 114.554 0.008 0.000 2.985 26 T HA 0.297 4.647 4.350 -0.000 0.000 0.315 26 T C -1.094 173.608 174.700 0.004 0.000 1.001 26 T CA -0.577 61.525 62.100 0.003 0.000 1.016 26 T CB 1.592 70.460 68.868 0.000 0.000 0.993 26 T HN 0.597 nan 8.240 nan 0.000 0.454 27 T N 4.714 119.270 114.554 0.002 0.000 2.749 27 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 27 T C -0.043 174.654 174.700 -0.005 0.000 0.970 27 T CA -0.475 61.626 62.100 0.001 0.000 0.980 27 T CB 0.407 69.278 68.868 0.004 0.000 0.924 27 T HN 0.444 nan 8.240 nan 0.000 0.456 28 I N 3.018 123.583 120.570 -0.008 0.000 2.499 28 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 28 I C -0.612 175.492 176.117 -0.022 0.000 1.048 28 I CA -1.228 60.062 61.300 -0.017 0.000 1.062 28 I CB 2.133 40.121 38.000 -0.020 0.000 1.238 28 I HN 0.312 nan 8.210 nan 0.000 0.426 29 V N 7.470 127.367 119.914 -0.029 0.000 2.448 29 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 29 V C -0.629 175.429 176.094 -0.060 0.000 1.025 29 V CA -0.347 61.930 62.300 -0.037 0.000 0.859 29 V CB 1.645 33.453 31.823 -0.024 0.000 0.988 29 V HN 0.748 nan 8.190 nan 0.000 0.431 30 R N 6.955 127.411 120.500 -0.074 0.000 2.562 30 R HA 0.875 5.215 4.340 -0.000 0.000 0.298 30 R C -0.851 175.380 176.300 -0.115 0.000 0.961 30 R CA -0.602 55.432 56.100 -0.109 0.000 0.881 30 R CB 1.804 32.043 30.300 -0.103 0.000 1.159 30 R HN 0.840 nan 8.270 nan 0.000 0.450 31 L N -2.171 118.951 121.223 -0.168 0.000 2.654 31 L HA 0.728 5.068 4.340 -0.000 0.000 0.257 31 L C -1.783 174.957 176.870 -0.216 0.000 1.093 31 L CA -1.064 53.717 54.840 -0.098 0.000 0.903 31 L CB 1.647 43.684 42.059 -0.035 0.000 1.520 31 L HN 0.550 nan 8.230 nan 0.000 0.402 32 W N 0.415 121.702 121.300 -0.022 0.000 2.475 32 W HA 0.626 5.286 4.660 -0.000 0.000 0.320 32 W C -0.770 175.752 176.519 0.005 0.000 1.022 32 W CA -0.011 57.330 57.345 -0.008 0.000 1.240 32 W CB 1.932 31.388 29.460 -0.007 0.000 1.328 32 W HN 0.285 nan 8.180 nan 0.000 0.439 33 E N 3.108 123.418 120.200 0.183 0.000 2.176 33 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 33 E C 0.200 176.893 176.600 0.155 0.000 0.893 33 E CA -0.567 55.918 56.400 0.142 0.000 0.761 33 E CB 1.973 31.715 29.700 0.070 0.000 1.133 33 E HN 0.512 nan 8.360 nan 0.000 0.409 34 E N 0.804 121.090 120.200 0.145 0.000 3.454 34 E HA -0.229 4.121 4.350 -0.000 0.000 0.262 34 E C 0.553 177.281 176.600 0.213 0.000 1.466 34 E CA 1.689 58.169 56.400 0.133 0.000 2.118 34 E CB -0.925 28.833 29.700 0.097 0.000 2.041 34 E HN 0.664 nan 8.360 nan 0.000 0.490 35 G N 0.884 109.802 108.800 0.197 0.000 3.882 35 G HA2 0.316 4.276 3.960 -0.000 0.000 0.283 35 G HA3 0.316 4.276 3.960 -0.000 0.000 0.283 35 G C -0.530 174.603 174.900 0.387 0.000 1.283 35 G CA 0.196 45.467 45.100 0.286 0.000 1.402 35 G HN 0.177 nan 8.290 nan 0.000 0.618 36 E N 0.191 120.602 120.200 0.351 0.000 2.314 36 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 36 E C -1.338 175.071 176.600 -0.320 0.000 0.884 36 E CA -0.546 55.881 56.400 0.046 0.000 0.753 36 E CB 2.431 32.142 29.700 0.018 0.000 1.213 36 E HN 0.220 nan 8.360 nan 0.000 0.432 37 E N 3.920 123.760 120.200 -0.600 0.000 2.113 37 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 37 E C -0.819 175.509 176.600 -0.453 0.000 0.924 37 E CA -0.671 55.180 56.400 -0.915 0.000 0.764 37 E CB 0.724 29.804 29.700 -1.034 0.000 1.104 37 E HN 0.217 nan 8.360 nan 0.000 0.406 38 L N 2.971 123.971 121.223 -0.371 0.000 2.352 38 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 38 L C -0.098 176.661 176.870 -0.185 0.000 1.034 38 L CA -0.296 54.419 54.840 -0.209 0.000 0.806 38 L CB 1.427 43.406 42.059 -0.134 0.000 1.244 38 L HN 0.698 nan 8.230 nan 0.000 0.447 39 E N 1.319 121.444 120.200 -0.124 0.000 2.321 39 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 39 E C -2.024 174.537 176.600 -0.065 0.000 0.910 39 E CA -0.616 55.726 56.400 -0.097 0.000 0.770 39 E CB 2.339 31.981 29.700 -0.096 0.000 1.225 39 E HN 0.255 nan 8.360 nan 0.000 0.417 40 L N 3.811 125.004 121.223 -0.050 0.000 2.362 40 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 40 L C -1.060 175.794 176.870 -0.028 0.000 0.998 40 L CA -0.881 53.939 54.840 -0.034 0.000 0.820 40 L CB 1.941 43.985 42.059 -0.026 0.000 1.270 40 L HN 0.379 nan 8.230 nan 0.000 0.415 41 V N 2.943 122.843 119.914 -0.023 0.000 2.531 41 V HA 0.569 4.689 4.120 -0.000 0.000 0.301 41 V C -0.579 175.507 176.094 -0.012 0.000 1.034 41 V CA -0.708 61.581 62.300 -0.018 0.000 0.865 41 V CB 2.048 33.859 31.823 -0.020 0.000 0.995 41 V HN 0.754 nan 8.190 nan 0.000 0.424 42 E N 3.432 123.627 120.200 -0.008 0.000 2.256 42 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 42 E C -1.341 175.259 176.600 -0.001 0.000 0.877 42 E CA -0.781 55.617 56.400 -0.004 0.000 0.757 42 E CB 1.998 31.697 29.700 -0.001 0.000 1.183 42 E HN 0.624 nan 8.360 nan 0.000 0.418 43 K N 1.539 121.939 120.400 -0.001 0.000 2.371 43 K HA 0.594 4.914 4.320 -0.000 0.000 0.251 43 K C -1.322 175.279 176.600 0.002 0.000 0.934 43 K CA -0.595 55.692 56.287 0.000 0.000 0.798 43 K CB 2.104 34.603 32.500 -0.003 0.000 1.204 43 K HN 0.511 nan 8.250 nan 0.000 0.427 44 S N 0.313 116.015 115.700 0.004 0.000 2.615 44 S HA 0.305 4.775 4.470 -0.000 0.000 0.268 44 S C -0.782 173.818 174.600 -0.000 0.000 1.146 44 S CA -0.999 57.202 58.200 0.003 0.000 0.818 44 S CB 0.451 63.656 63.200 0.009 0.000 1.111 44 S HN 0.623 nan 8.310 nan 0.000 0.465 45 c N 2.044 120.637 118.600 -0.011 0.000 2.642 45 c HA 0.671 5.241 4.570 -0.000 0.000 0.420 45 c C 1.045 175.120 174.090 -0.025 0.000 1.349 45 c CA 0.371 56.684 56.329 -0.026 0.000 1.821 45 c CB -0.406 42.077 42.510 -0.045 0.000 2.637 45 c HN 0.878 nan 8.230 nan 0.000 0.605 46 T N 1.067 115.606 114.554 -0.024 0.000 2.883 46 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 46 T C -0.743 173.946 174.700 -0.018 0.000 1.117 46 T CA -0.581 61.532 62.100 0.022 0.000 1.006 46 T CB 0.604 69.517 68.868 0.075 0.000 1.191 46 T HN 0.744 nan 8.240 nan 0.000 0.508 47 H N 0.835 119.913 119.070 0.012 0.000 2.790 47 H HA 0.230 4.786 4.556 -0.000 0.000 0.358 47 H C 1.501 176.837 175.328 0.013 0.000 1.103 47 H CA 0.324 56.380 56.048 0.013 0.000 1.426 47 H CB 0.579 30.350 29.762 0.016 0.000 1.424 47 H HN 0.457 nan 8.280 nan 0.000 0.599 48 S N 1.017 116.780 115.700 0.105 0.000 2.537 48 S HA -0.169 4.301 4.470 -0.000 0.000 0.240 48 S C 1.897 176.538 174.600 0.069 0.000 0.981 48 S CA 0.940 59.178 58.200 0.062 0.000 0.948 48 S CB -0.079 63.146 63.200 0.040 0.000 0.759 48 S HN 0.770 nan 8.310 nan 0.000 0.531 49 E N 1.732 121.989 120.200 0.094 0.000 2.015 49 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 49 E C 0.262 176.900 176.600 0.062 0.000 0.991 49 E CA 0.779 57.223 56.400 0.073 0.000 0.802 49 E CB 0.000 29.741 29.700 0.068 0.000 0.759 49 E HN 0.128 nan 8.360 nan 0.000 0.447 50 K N 1.348 121.789 120.400 0.069 0.000 2.455 50 K HA -0.003 4.317 4.320 -0.000 0.000 0.269 50 K C 0.425 177.045 176.600 0.033 0.000 0.972 50 K CA 0.934 57.251 56.287 0.049 0.000 0.938 50 K CB 0.676 33.210 32.500 0.056 0.000 0.931 50 K HN 0.447 nan 8.250 nan 0.000 0.507 51 T N -1.740 112.822 114.554 0.013 0.000 2.812 51 T HA 0.325 4.675 4.350 -0.000 0.000 0.294 51 T C -0.243 174.469 174.700 0.020 0.000 1.159 51 T CA -1.093 61.015 62.100 0.013 0.000 1.008 51 T CB 0.978 69.838 68.868 -0.014 0.000 1.289 51 T HN 0.279 nan 8.240 nan 0.000 0.514 52 N N 2.174 120.917 118.700 0.072 0.000 2.412 52 N HA 0.267 5.007 4.740 -0.000 0.000 0.258 52 N C 0.103 175.701 175.510 0.146 0.000 1.236 52 N CA 0.045 53.171 53.050 0.127 0.000 0.882 52 N CB 0.044 38.644 38.487 0.187 0.000 1.066 52 N HN 0.750 nan 8.380 nan 0.000 0.465 53 R N -0.673 119.892 120.500 0.108 0.000 2.680 53 R HA 0.700 5.040 4.340 -0.000 0.000 0.269 53 R C -1.348 174.999 176.300 0.078 0.000 1.026 53 R CA -0.837 55.297 56.100 0.056 0.000 0.889 53 R CB 1.234 31.466 30.300 -0.114 0.000 1.241 53 R HN 0.295 nan 8.270 nan 0.000 0.463 54 T N 1.953 116.554 114.554 0.078 0.000 2.923 54 T HA 0.534 4.884 4.350 -0.000 0.000 0.311 54 T C -1.618 173.113 174.700 0.051 0.000 1.183 54 T CA -0.786 61.356 62.100 0.070 0.000 1.020 54 T CB 1.728 70.652 68.868 0.093 0.000 1.165 54 T HN 0.590 nan 8.240 nan 0.000 0.482 55 L N 1.401 122.652 121.223 0.046 0.000 2.493 55 L HA 0.857 5.197 4.340 -0.000 0.000 0.265 55 L C -1.442 175.462 176.870 0.057 0.000 0.954 55 L CA -0.179 54.705 54.840 0.073 0.000 0.844 55 L CB 1.968 44.084 42.059 0.095 0.000 1.302 55 L HN 0.671 nan 8.230 nan 0.000 0.405 56 S N 2.568 118.323 115.700 0.091 0.000 2.536 56 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 56 S C -1.878 172.811 174.600 0.147 0.000 1.134 56 S CA -0.414 57.798 58.200 0.020 0.000 0.897 56 S CB 1.694 64.905 63.200 0.018 0.000 1.094 56 S HN 0.638 nan 8.310 nan 0.000 0.473 57 Y N -0.411 119.923 120.300 0.056 0.000 2.581 57 Y HA 0.626 5.176 4.550 0.000 0.000 0.337 57 Y C -0.406 175.530 175.900 0.059 0.000 1.108 57 Y CA -1.416 56.717 58.100 0.055 0.000 1.033 57 Y CB 0.625 39.116 38.460 0.053 0.000 1.318 57 Y HN 0.429 nan 8.280 nan 0.000 0.459 58 R N 0.677 121.310 120.500 0.222 0.000 2.698 58 R HA 0.210 4.549 4.340 -0.000 0.000 0.266 58 R C -0.324 176.094 176.300 0.196 0.000 1.026 58 R CA 1.220 57.407 56.100 0.145 0.000 1.102 58 R CB 0.615 30.985 30.300 0.118 0.000 0.978 58 R HN 1.069 nan 8.270 nan 0.000 0.436 59 T N -0.515 114.104 114.554 0.109 0.000 3.051 59 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 59 T C 0.613 175.344 174.700 0.051 0.000 0.916 59 T CA 0.522 62.695 62.100 0.122 0.000 0.894 59 T CB 0.953 69.903 68.868 0.137 0.000 1.251 59 T HN 0.785 nan 8.240 nan 0.000 0.517 60 G N -0.119 108.672 108.800 -0.016 0.000 4.882 60 G HA2 0.470 4.430 3.960 -0.000 0.000 0.210 60 G HA3 0.470 4.430 3.960 -0.000 0.000 0.210 60 G C 0.797 175.629 174.900 -0.114 0.000 0.811 60 G CA 0.184 45.245 45.100 -0.065 0.000 0.832 60 G HN 1.147 nan 8.290 nan 0.000 0.467 61 L N -1.150 120.021 121.223 -0.086 0.000 4.383 61 L HA -0.148 4.192 4.340 -0.000 0.000 0.402 61 L C 0.828 177.599 176.870 -0.164 0.000 0.803 61 L CA 2.288 57.067 54.840 -0.102 0.000 2.175 61 L CB -2.277 nan 42.059 nan 0.000 1.434 61 L HN 0.501 nan 8.230 nan 0.000 0.591 62 K N 0.405 120.653 120.400 -0.253 0.000 2.098 62 K HA 0.863 5.183 4.320 -0.000 0.000 0.261 62 K C -0.014 176.573 176.600 -0.021 0.000 0.987 62 K CA -0.232 55.856 56.287 -0.332 0.000 0.916 62 K CB 2.663 34.637 32.500 -0.877 0.000 1.039 62 K HN 0.520 nan 8.250 nan 0.000 0.455 63 I N 0.541 121.187 120.570 0.127 0.000 2.910 63 I HA 0.243 4.413 4.170 -0.000 0.000 0.310 63 I C -0.720 175.413 176.117 0.027 0.000 1.043 63 I CA -0.589 60.741 61.300 0.050 0.000 1.053 63 I CB 2.461 40.487 38.000 0.043 0.000 1.242 63 I HN 0.517 nan 8.210 nan 0.000 0.452 64 T N 3.732 118.144 114.554 -0.236 0.000 2.791 64 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 64 T C -0.511 173.989 174.700 -0.333 0.000 0.999 64 T CA -0.239 61.665 62.100 -0.326 0.000 0.952 64 T CB 0.986 69.493 68.868 -0.602 0.000 0.938 64 T HN 0.467 nan 8.240 nan 0.000 0.444 65 S N 2.754 118.360 115.700 -0.156 0.000 2.525 65 S HA 0.754 5.224 4.470 -0.000 0.000 0.290 65 S C -1.038 173.519 174.600 -0.072 0.000 1.152 65 S CA -0.677 57.465 58.200 -0.096 0.000 1.072 65 S CB 0.992 64.166 63.200 -0.044 0.000 1.027 65 S HN 0.523 nan 8.310 nan 0.000 0.500 66 L N 2.969 124.169 121.223 -0.038 0.000 2.439 66 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 66 L C -0.599 176.272 176.870 0.002 0.000 0.972 66 L CA 0.192 55.025 54.840 -0.013 0.000 0.836 66 L CB 1.908 43.972 42.059 0.008 0.000 1.255 66 L HN 0.639 nan 8.230 nan 0.000 0.404 67 T N 3.816 118.370 114.554 -0.000 0.000 2.893 67 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 67 T C -1.532 173.173 174.700 0.008 0.000 1.027 67 T CA -0.386 61.718 62.100 0.006 0.000 0.988 67 T CB 1.347 70.214 68.868 -0.002 0.000 1.043 67 T HN 0.699 nan 8.240 nan 0.000 0.461 68 E N 2.800 123.011 120.200 0.017 0.000 2.317 68 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 68 E C -1.018 175.596 176.600 0.024 0.000 0.899 68 E CA -0.747 55.662 56.400 0.016 0.000 0.814 68 E CB 1.160 30.867 29.700 0.012 0.000 1.296 68 E HN 0.504 nan 8.360 nan 0.000 0.404 69 V N 1.561 121.486 119.914 0.018 0.000 2.994 69 V HA 0.874 4.994 4.120 -0.000 0.000 0.318 69 V C -1.039 175.067 176.094 0.019 0.000 1.085 69 V CA -0.436 61.876 62.300 0.020 0.000 0.998 69 V CB 1.909 33.738 31.823 0.011 0.000 1.063 69 V HN 0.437 nan 8.190 nan 0.000 0.447 70 V N 2.119 122.046 119.914 0.021 0.000 2.971 70 V HA 0.828 4.947 4.120 -0.000 0.000 0.309 70 V C -0.492 175.612 176.094 0.016 0.000 1.130 70 V CA 0.218 62.530 62.300 0.020 0.000 0.964 70 V CB 2.019 33.858 31.823 0.027 0.000 1.029 70 V HN 1.582 nan 8.190 nan 0.000 0.427 71 c N 1.352 119.959 118.600 0.012 0.000 3.285 71 c HA 0.793 5.363 4.570 -0.000 0.000 0.325 71 c C 0.708 174.802 174.090 0.006 0.000 1.304 71 c CA -0.217 56.117 56.329 0.009 0.000 1.319 71 c CB 1.253 43.766 42.510 0.005 0.000 1.640 71 c HN 1.103 nan 8.230 nan 0.000 0.477 72 G N 0.364 109.167 108.800 0.005 0.000 3.605 72 G HA2 0.531 4.491 3.960 -0.000 0.000 0.277 72 G HA3 0.531 4.491 3.960 -0.000 0.000 0.277 72 G C -0.455 174.445 174.900 -0.000 0.000 1.093 72 G CA 0.048 45.150 45.100 0.003 0.000 0.821 72 G HN 0.601 nan 8.290 nan 0.000 0.532 73 L N -0.151 121.072 121.223 -0.001 0.000 2.354 73 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 73 L C -0.797 176.071 176.870 -0.004 0.000 1.005 73 L CA -1.113 53.725 54.840 -0.002 0.000 0.819 73 L CB 1.673 43.732 42.059 -0.001 0.000 1.311 73 L HN -0.188 nan 8.230 nan 0.000 0.423 74 D N 2.405 122.802 120.400 -0.004 0.000 2.531 74 D HA 0.157 4.796 4.640 -0.000 0.000 0.239 74 D C 0.817 177.114 176.300 -0.005 0.000 1.144 74 D CA 0.547 54.543 54.000 -0.005 0.000 0.869 74 D CB 0.315 41.111 40.800 -0.005 0.000 1.160 74 D HN 0.508 nan 8.370 nan 0.000 0.484 75 L N 1.399 122.619 121.223 -0.006 0.000 3.991 75 L HA -0.380 3.960 4.340 -0.000 0.000 0.437 75 L C 1.890 178.757 176.870 -0.004 0.000 1.138 75 L CA 0.299 55.136 54.840 -0.005 0.000 0.964 75 L CB -2.316 39.740 42.059 -0.005 0.000 1.867 75 L HN 0.652 nan 8.230 nan 0.000 1.028 76 c N -3.316 115.282 118.600 -0.004 0.000 2.422 76 c HA -0.108 4.462 4.570 -0.000 0.000 0.286 76 c C 2.033 176.121 174.090 -0.003 0.000 1.412 76 c CA 0.996 57.324 56.329 -0.003 0.000 1.786 76 c CB -1.335 41.174 42.510 -0.002 0.000 1.835 76 c HN 0.755 nan 8.230 nan 0.000 0.533 77 N N 1.331 120.029 118.700 -0.003 0.000 2.459 77 N HA -0.149 4.591 4.740 -0.000 0.000 0.181 77 N C 2.146 177.653 175.510 -0.004 0.000 1.046 77 N CA 0.921 53.970 53.050 -0.003 0.000 0.904 77 N CB -0.171 38.314 38.487 -0.003 0.000 0.964 77 N HN 0.853 nan 8.380 nan 0.000 0.444 78 Q N -0.011 119.787 119.800 -0.005 0.000 2.364 78 Q HA 0.000 4.340 4.340 -0.000 0.000 0.207 78 Q C 1.156 177.152 176.000 -0.006 0.000 0.970 78 Q CA 0.839 56.639 55.803 -0.006 0.000 0.888 78 Q CB 0.008 28.743 28.738 -0.005 0.000 0.951 78 Q HN 0.080 nan 8.270 nan 0.000 0.469 79 G N 0.981 109.777 108.800 -0.006 0.000 2.504 79 G HA2 0.187 4.147 3.960 -0.000 0.000 0.257 79 G HA3 0.187 4.147 3.960 -0.000 0.000 0.257 79 G C -0.559 174.336 174.900 -0.008 0.000 1.451 79 G CA -0.671 44.425 45.100 -0.007 0.000 1.059 79 G HN 0.262 nan 8.290 nan 0.000 0.550 80 N N -0.536 118.159 118.700 -0.009 0.000 2.646 80 N HA 0.278 5.017 4.740 -0.000 0.000 0.303 80 N C 0.396 175.900 175.510 -0.010 0.000 1.921 80 N CA 0.167 53.211 53.050 -0.010 0.000 0.872 80 N CB 0.864 39.343 38.487 -0.013 0.000 1.327 80 N HN 0.696 nan 8.380 nan 0.000 0.492 93 L N 2.934 124.290 121.223 0.221 0.000 2.367 93 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 93 L C 0.196 177.119 176.870 0.088 0.000 1.129 93 L CA 0.151 55.062 54.840 0.117 0.000 0.839 93 L CB 0.668 42.781 42.059 0.089 0.000 1.133 93 L HN 0.343 nan 8.230 nan 0.000 0.453 94 E N 3.628 123.866 120.200 0.063 0.000 2.331 94 E HA 0.369 4.718 4.350 -0.000 0.000 0.272 94 E C -1.289 175.344 176.600 0.054 0.000 1.036 94 E CA -0.360 56.071 56.400 0.051 0.000 0.864 94 E CB 0.749 30.471 29.700 0.036 0.000 1.035 94 E HN 0.728 nan 8.360 nan 0.000 0.408 95 c N 3.387 122.022 118.600 0.057 0.000 3.173 95 c HA 0.420 4.990 4.570 -0.000 0.000 0.310 95 c C -0.600 173.529 174.090 0.066 0.000 1.306 95 c CA -1.028 55.339 56.329 0.062 0.000 1.426 95 c CB 0.920 43.472 42.510 0.071 0.000 1.800 95 c HN 0.625 nan 8.230 nan 0.000 0.470 96 I N 2.125 122.737 120.570 0.069 0.000 2.575 96 I HA 0.416 4.585 4.170 -0.000 0.000 0.285 96 I C 0.547 176.713 176.117 0.083 0.000 1.085 96 I CA 0.917 62.263 61.300 0.076 0.000 1.403 96 I CB 0.992 39.040 38.000 0.080 0.000 1.409 96 I HN 0.692 nan 8.210 nan 0.000 0.557 97 S N 5.424 121.175 115.700 0.086 0.000 2.736 97 S HA 0.715 5.185 4.470 -0.000 0.000 0.285 97 S C -0.739 173.914 174.600 0.088 0.000 1.163 97 S CA -0.435 57.827 58.200 0.103 0.000 1.025 97 S CB 0.414 63.693 63.200 0.132 0.000 1.030 97 S HN 0.851 nan 8.310 nan 0.000 0.486 98 c N 0.956 119.597 118.600 0.067 0.000 3.321 98 c HA 0.966 5.536 4.570 -0.000 0.000 0.329 98 c C 1.025 175.116 174.090 0.003 0.000 1.394 98 c CA 0.024 56.379 56.329 0.044 0.000 1.291 98 c CB 0.552 43.080 42.510 0.030 0.000 1.606 98 c HN 1.798 nan 8.230 nan 0.000 0.463 99 G N 0.799 109.597 108.800 -0.003 0.000 2.168 99 G HA2 0.098 4.058 3.960 -0.000 0.000 0.197 99 G HA3 0.098 4.058 3.960 -0.000 0.000 0.197 99 G C -0.054 174.796 174.900 -0.084 0.000 0.997 99 G CA 0.606 45.685 45.100 -0.035 0.000 0.658 99 G HN 2.204 nan 8.290 nan 0.000 0.513 100 S N 0.203 115.888 115.700 -0.024 0.000 2.614 100 S HA 0.593 5.063 4.470 -0.000 0.000 0.265 100 S C 2.013 176.641 174.600 0.047 0.000 1.303 100 S CA 0.930 59.152 58.200 0.038 0.000 1.000 100 S CB 1.541 64.844 63.200 0.170 0.000 0.935 100 S HN 1.684 nan 8.310 nan 0.000 0.551 101 S N 0.136 115.876 115.700 0.065 0.000 2.407 101 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 101 S C 0.431 175.059 174.600 0.047 0.000 1.036 101 S CA 1.703 59.935 58.200 0.053 0.000 1.013 101 S CB -0.579 62.658 63.200 0.061 0.000 0.820 101 S HN 0.799 nan 8.310 nan 0.000 0.476 102 D N 0.149 120.579 120.400 0.051 0.000 2.908 102 D HA 0.437 5.077 4.640 -0.000 0.000 0.361 102 D C -0.816 175.506 176.300 0.037 0.000 1.416 102 D CA 0.011 54.035 54.000 0.040 0.000 0.796 102 D CB 0.490 41.312 40.800 0.037 0.000 1.185 102 D HN 0.380 nan 8.370 nan 0.000 0.451 103 M N 0.470 120.093 119.600 0.040 0.000 2.542 103 M HA 0.163 4.643 4.480 -0.000 0.000 0.273 103 M C -0.390 175.926 176.300 0.028 0.000 1.296 103 M CA -0.227 55.093 55.300 0.034 0.000 0.631 103 M CB 1.463 34.091 32.600 0.048 0.000 1.747 103 M HN -0.285 nan 8.290 nan 0.000 0.378 104 S N -0.159 115.554 115.700 0.021 0.000 2.579 104 S HA 0.061 4.531 4.470 -0.000 0.000 0.275 104 S C 1.133 175.736 174.600 0.004 0.000 1.345 104 S CA -0.452 57.760 58.200 0.021 0.000 1.031 104 S CB 1.023 64.237 63.200 0.023 0.000 0.892 104 S HN 0.767 nan 8.310 nan 0.000 0.529 105 c N 1.798 120.404 118.600 0.010 0.000 2.440 105 c HA 0.010 4.580 4.570 -0.000 0.000 0.278 105 c C 1.100 175.150 174.090 -0.066 0.000 1.295 105 c CA 0.320 56.638 56.329 -0.018 0.000 1.738 105 c CB -1.191 41.322 42.510 0.005 0.000 1.987 105 c HN 0.805 nan 8.230 nan 0.000 0.492 106 E N 1.380 121.537 120.200 -0.072 0.000 2.311 106 E HA 0.077 4.427 4.350 -0.000 0.000 0.247 106 E C 0.736 177.295 176.600 -0.069 0.000 1.215 106 E CA 0.426 56.776 56.400 -0.083 0.000 0.957 106 E CB -0.164 29.501 29.700 -0.059 0.000 1.020 106 E HN 0.129 nan 8.360 nan 0.000 0.461 107 R N 1.861 122.300 120.500 -0.102 0.000 3.774 107 R HA -0.163 4.177 4.340 -0.000 0.000 0.320 107 R C 0.635 176.870 176.300 -0.108 0.000 1.175 107 R CA 0.979 57.008 56.100 -0.118 0.000 0.849 107 R CB -1.908 28.346 30.300 -0.077 0.000 1.365 107 R HN 0.659 nan 8.270 nan 0.000 0.502 108 G N -1.217 107.524 108.800 -0.098 0.000 3.274 108 G HA2 0.043 4.003 3.960 -0.000 0.000 0.250 108 G HA3 0.043 4.003 3.960 -0.000 0.000 0.250 108 G C 1.158 176.018 174.900 -0.066 0.000 1.024 108 G CA -0.016 45.047 45.100 -0.062 0.000 0.840 108 G HN 0.205 nan 8.290 nan 0.000 0.522 109 R N -0.122 120.299 120.500 -0.133 0.000 2.316 109 R HA -0.180 4.160 4.340 -0.000 0.000 0.257 109 R C 1.301 177.656 176.300 0.091 0.000 1.198 109 R CA 1.596 57.645 56.100 -0.085 0.000 1.026 109 R CB -0.256 29.933 30.300 -0.187 0.000 0.872 109 R HN 0.595 nan 8.270 nan 0.000 0.482 110 H N -1.535 117.541 119.070 0.010 0.000 2.827 110 H HA 0.160 4.716 4.556 -0.000 0.000 0.269 110 H C 0.025 175.362 175.328 0.015 0.000 1.031 110 H CA -0.598 55.456 56.048 0.011 0.000 1.202 110 H CB 0.595 30.360 29.762 0.006 0.000 1.511 110 H HN 0.121 nan 8.280 nan 0.000 0.517 111 Q N 2.326 122.199 119.800 0.121 0.000 2.300 111 Q HA 0.089 4.429 4.340 -0.000 0.000 0.280 111 Q C 0.104 176.150 176.000 0.076 0.000 1.033 111 Q CA -0.002 55.849 55.803 0.080 0.000 0.903 111 Q CB 1.173 29.946 28.738 0.060 0.000 1.195 111 Q HN 0.309 nan 8.270 nan 0.000 0.386 112 S N 2.528 118.265 115.700 0.061 0.000 2.726 112 S HA 0.841 5.311 4.470 -0.000 0.000 0.308 112 S C -1.024 173.606 174.600 0.050 0.000 1.115 112 S CA -0.926 57.307 58.200 0.055 0.000 0.965 112 S CB 1.670 64.896 63.200 0.042 0.000 1.145 112 S HN 0.461 nan 8.310 nan 0.000 0.532 113 L N 0.411 121.665 121.223 0.051 0.000 2.611 113 L HA 0.514 4.854 4.340 -0.000 0.000 0.260 113 L C -1.355 175.546 176.870 0.051 0.000 0.924 113 L CA -0.176 54.694 54.840 0.051 0.000 0.901 113 L CB 2.090 44.190 42.059 0.068 0.000 1.369 113 L HN 0.876 nan 8.230 nan 0.000 0.415 114 Q N 3.424 123.248 119.800 0.040 0.000 2.337 114 Q HA 0.439 4.779 4.340 -0.000 0.000 0.255 114 Q C -0.623 175.418 176.000 0.068 0.000 0.997 114 Q CA -0.059 55.770 55.803 0.044 0.000 0.925 114 Q CB 0.597 29.341 28.738 0.011 0.000 1.212 114 Q HN 0.836 nan 8.270 nan 0.000 0.436 115 c N 3.227 121.887 118.600 0.100 0.000 2.597 115 c HA 0.001 4.571 4.570 -0.000 0.000 0.412 115 c C 1.536 175.740 174.090 0.190 0.000 1.348 115 c CA -0.106 56.297 56.329 0.123 0.000 1.769 115 c CB -0.007 42.575 42.510 0.118 0.000 2.641 115 c HN 0.901 nan 8.230 nan 0.000 0.612 116 R N 0.697 121.291 120.500 0.157 0.000 2.280 116 R HA 0.109 4.449 4.340 -0.000 0.000 0.195 116 R C 0.423 176.886 176.300 0.273 0.000 0.935 116 R CA 0.422 56.639 56.100 0.194 0.000 1.033 116 R CB 0.121 30.480 30.300 0.098 0.000 0.964 116 R HN 0.652 nan 8.270 nan 0.000 0.489 117 S N 0.410 116.178 115.700 0.114 0.000 2.537 117 S HA 0.286 4.756 4.470 -0.000 0.000 0.301 117 S C -2.055 172.237 174.600 -0.514 0.000 1.092 117 S CA -1.473 56.638 58.200 -0.148 0.000 1.048 117 S CB 1.942 65.047 63.200 -0.159 0.000 1.053 117 S HN -0.038 nan 8.310 nan 0.000 0.501 118 P HA -0.094 nan 4.420 nan 0.000 0.222 118 P C 0.942 177.981 177.300 -0.435 0.000 1.153 118 P CA 0.883 63.382 63.100 -1.002 0.000 0.798 118 P CB 0.172 31.326 31.700 -0.911 0.000 0.796 119 E N 0.268 120.235 120.200 -0.388 0.000 2.442 119 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 119 E C 0.250 176.748 176.600 -0.170 0.000 1.030 119 E CA 0.091 56.302 56.400 -0.316 0.000 0.869 119 E CB -0.447 28.911 29.700 -0.569 0.000 0.857 119 E HN 0.290 nan 8.360 nan 0.000 0.505 120 E N 1.346 121.462 120.200 -0.140 0.000 2.413 120 E HA 0.043 4.393 4.350 -0.000 0.000 0.263 120 E C -0.217 176.405 176.600 0.036 0.000 1.015 120 E CA 0.426 56.827 56.400 0.003 0.000 0.916 120 E CB 0.677 30.382 29.700 0.008 0.000 0.947 120 E HN 0.225 nan 8.360 nan 0.000 0.440 121 Q N 0.903 120.747 119.800 0.073 0.000 2.495 121 Q HA 0.405 4.745 4.340 -0.000 0.000 0.283 121 Q C -1.007 175.031 176.000 0.062 0.000 1.097 121 Q CA -0.989 54.851 55.803 0.062 0.000 0.836 121 Q CB 1.775 30.550 28.738 0.062 0.000 1.426 121 Q HN 0.543 nan 8.270 nan 0.000 0.459 122 c N 1.514 120.150 118.600 0.059 0.000 2.514 122 c HA 0.424 4.994 4.570 -0.000 0.000 0.392 122 c C 0.027 174.154 174.090 0.062 0.000 1.294 122 c CA -0.608 55.759 56.329 0.064 0.000 1.957 122 c CB -0.841 41.707 42.510 0.063 0.000 2.541 122 c HN 0.508 nan 8.230 nan 0.000 0.569 123 L N 2.782 124.045 121.223 0.067 0.000 2.309 123 L HA 0.425 4.765 4.340 -0.000 0.000 0.282 123 L C -0.520 176.393 176.870 0.071 0.000 1.036 123 L CA 0.167 55.044 54.840 0.061 0.000 0.806 123 L CB 1.541 43.635 42.059 0.058 0.000 1.220 123 L HN 0.672 nan 8.230 nan 0.000 0.429 124 D N 2.370 122.817 120.400 0.080 0.000 2.471 124 D HA 0.384 5.023 4.640 -0.000 0.000 0.245 124 D C -1.215 175.143 176.300 0.098 0.000 1.116 124 D CA -0.123 53.937 54.000 0.099 0.000 0.853 124 D CB 2.000 42.880 40.800 0.133 0.000 1.123 124 D HN 0.152 nan 8.370 nan 0.000 0.540 125 V N 4.783 124.738 119.914 0.068 0.000 2.487 125 V HA 0.793 4.913 4.120 -0.000 0.000 0.298 125 V C -1.287 174.829 176.094 0.038 0.000 1.028 125 V CA -0.559 61.765 62.300 0.040 0.000 0.860 125 V CB 1.544 33.366 31.823 -0.002 0.000 0.991 125 V HN 0.363 nan 8.190 nan 0.000 0.427 126 V N 5.238 125.163 119.914 0.018 0.000 2.656 126 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 126 V C -0.458 175.541 176.094 -0.158 0.000 1.051 126 V CA 0.182 62.461 62.300 -0.035 0.000 0.893 126 V CB 2.380 34.275 31.823 0.121 0.000 0.999 126 V HN 1.003 nan 8.190 nan 0.000 0.426 127 T N 5.403 119.833 114.554 -0.206 0.000 2.840 127 T HA 0.524 4.873 4.350 -0.000 0.000 0.287 127 T C -1.378 173.218 174.700 -0.174 0.000 0.991 127 T CA -0.107 61.856 62.100 -0.228 0.000 0.964 127 T CB 0.617 69.429 68.868 -0.094 0.000 0.954 127 T HN 1.066 nan 8.240 nan 0.000 0.438 128 H N 1.718 120.644 119.070 -0.240 0.000 2.538 128 H HA 0.641 5.197 4.556 -0.000 0.000 0.353 128 H C -1.757 173.494 175.328 -0.128 0.000 1.109 128 H CA -0.804 55.234 56.048 -0.016 0.000 1.192 128 H CB 0.859 30.743 29.762 0.203 0.000 1.555 128 H HN 0.572 nan 8.280 nan 0.000 0.518 129 W N 5.040 125.950 121.300 -0.650 0.000 2.689 129 W HA 0.636 5.296 4.660 -0.000 0.000 0.340 129 W C -0.971 175.133 176.519 -0.692 0.000 1.060 129 W CA -0.719 56.333 57.345 -0.488 0.000 1.218 129 W CB 1.233 30.579 29.460 -0.191 0.000 1.410 129 W HN 0.377 nan 8.180 nan 0.000 0.528 130 I N 2.236 122.763 120.570 -0.072 0.000 2.619 130 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 130 I C 0.010 176.194 176.117 0.112 0.000 1.100 130 I CA -0.537 60.797 61.300 0.057 0.000 1.043 130 I CB 1.900 39.989 38.000 0.149 0.000 1.239 130 I HN 0.609 nan 8.210 nan 0.000 0.420 141 D N 1.242 121.771 120.400 0.215 0.000 2.348 141 D HA 0.288 4.928 4.640 -0.000 0.000 0.253 141 D C 0.056 176.343 176.300 -0.022 0.000 1.161 141 D CA 0.291 54.396 54.000 0.176 0.000 0.876 141 D CB 0.826 41.783 40.800 0.262 0.000 1.160 141 D HN 0.130 nan 8.370 nan 0.000 0.459 142 R N 1.923 122.308 120.500 -0.192 0.000 2.562 142 R HA 0.482 4.822 4.340 -0.000 0.000 0.298 142 R C -1.097 174.870 176.300 -0.555 0.000 0.961 142 R CA -0.699 55.264 56.100 -0.229 0.000 0.881 142 R CB 0.798 31.060 30.300 -0.064 0.000 1.159 142 R HN 0.505 nan 8.270 nan 0.000 0.450 143 H N 3.044 122.131 119.070 0.029 0.000 2.759 143 H HA 0.512 5.068 4.556 -0.000 0.000 0.354 143 H C -1.375 173.933 175.328 -0.033 0.000 1.074 143 H CA -0.742 55.311 56.048 0.009 0.000 1.226 143 H CB 2.138 31.912 29.762 0.020 0.000 1.648 143 H HN 0.362 nan 8.280 nan 0.000 0.529 144 L N 2.172 123.429 121.223 0.057 0.000 2.513 144 L HA 0.604 4.944 4.340 -0.000 0.000 0.261 144 L C -1.501 175.373 176.870 0.006 0.000 0.945 144 L CA -0.338 54.480 54.840 -0.037 0.000 0.848 144 L CB 1.811 43.779 42.059 -0.153 0.000 1.334 144 L HN 0.650 nan 8.230 nan 0.000 0.407 145 R N 3.132 123.638 120.500 0.010 0.000 2.686 145 R HA 0.918 5.258 4.340 -0.000 0.000 0.283 145 R C -0.576 175.773 176.300 0.082 0.000 0.978 145 R CA -0.458 55.674 56.100 0.053 0.000 0.897 145 R CB 2.206 32.544 30.300 0.063 0.000 1.192 145 R HN 0.918 nan 8.270 nan 0.000 0.457 146 G N 0.569 109.431 108.800 0.104 0.000 2.485 146 G HA2 0.227 4.187 3.960 -0.000 0.000 0.182 146 G HA3 0.227 4.187 3.960 -0.000 0.000 0.182 146 G C -1.472 173.499 174.900 0.118 0.000 1.172 146 G CA -0.400 44.787 45.100 0.145 0.000 0.996 146 G HN 0.592 nan 8.290 nan 0.000 0.496 147 c N 0.199 118.875 118.600 0.126 0.000 2.411 147 c HA 0.998 5.568 4.570 -0.000 0.000 0.330 147 c C 0.648 174.793 174.090 0.091 0.000 1.224 147 c CA 0.532 56.918 56.329 0.096 0.000 1.770 147 c CB 0.571 43.132 42.510 0.086 0.000 2.297 147 c HN 1.414 nan 8.230 nan 0.000 0.507 148 G N 0.879 109.726 108.800 0.078 0.000 2.667 148 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 148 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 148 G C -2.209 172.754 174.900 0.105 0.000 1.467 148 G CA -0.317 44.825 45.100 0.071 0.000 0.852 148 G HN 0.698 nan 8.290 nan 0.000 0.521 149 Y N 2.354 122.612 120.300 -0.070 0.000 2.332 149 Y HA 0.689 5.239 4.550 0.000 0.000 0.326 149 Y C -1.242 174.568 175.900 -0.151 0.000 0.978 149 Y CA -1.126 56.917 58.100 -0.094 0.000 1.205 149 Y CB 0.966 39.378 38.460 -0.081 0.000 1.131 149 Y HN 0.406 nan 8.280 nan 0.000 0.462 150 L N 7.302 128.217 121.223 -0.514 0.000 2.354 150 L HA 0.597 4.936 4.340 -0.000 0.000 0.264 150 L C -2.366 174.097 176.870 -0.678 0.000 1.008 150 L CA -2.671 51.774 54.840 -0.658 0.000 0.819 150 L CB 1.304 42.958 42.059 -0.676 0.000 1.339 150 L HN 0.612 nan 8.230 nan 0.000 0.420 151 P HA 0.173 nan 4.420 nan 0.000 0.265 151 P C 0.530 177.553 177.300 -0.462 0.000 1.187 151 P CA 0.586 63.402 63.100 -0.473 0.000 0.766 151 P CB 0.455 31.915 31.700 -0.400 0.000 0.820 152 G N 1.162 109.806 108.800 -0.260 0.000 2.295 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.287 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.287 152 G C -0.042 174.806 174.900 -0.085 0.000 1.055 152 G CA -0.318 44.717 45.100 -0.108 0.000 0.922 152 G HN 0.676 nan 8.290 nan 0.000 0.503 153 c N 1.067 119.606 118.600 -0.103 0.000 2.456 153 c HA 0.808 5.378 4.570 -0.000 0.000 0.325 153 c C -0.848 173.236 174.090 -0.010 0.000 1.217 153 c CA -1.133 55.163 56.329 -0.056 0.000 1.687 153 c CB 1.688 44.149 42.510 -0.081 0.000 2.270 153 c HN 0.603 nan 8.230 nan 0.000 0.499 154 P HA 0.669 nan 4.420 nan 0.000 0.279 154 P C -0.324 176.984 177.300 0.013 0.000 1.282 154 P CA 0.272 63.380 63.100 0.013 0.000 0.788 154 P CB 0.863 32.579 31.700 0.027 0.000 1.139 155 G N -1.308 107.502 108.800 0.017 0.000 2.345 155 G HA2 0.299 4.259 3.960 -0.000 0.000 0.310 155 G HA3 0.299 4.259 3.960 -0.000 0.000 0.310 155 G C -1.556 173.342 174.900 -0.004 0.000 1.476 155 G CA -0.693 44.418 45.100 0.018 0.000 0.978 155 G HN 0.462 nan 8.290 nan 0.000 0.656 156 S N 0.332 116.027 115.700 -0.008 0.000 2.451 156 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 156 S C -0.135 174.313 174.600 -0.253 0.000 1.116 156 S CA -0.686 57.453 58.200 -0.101 0.000 1.093 156 S CB 1.301 64.578 63.200 0.128 0.000 1.017 156 S HN 0.674 nan 8.310 nan 0.000 0.482 157 N N 0.502 118.857 118.700 -0.576 0.000 2.225 157 N HA 0.845 5.585 4.740 -0.000 0.000 0.298 157 N C -0.362 174.725 175.510 -0.705 0.000 1.076 157 N CA -0.823 51.964 53.050 -0.439 0.000 0.792 157 N CB 2.174 40.515 38.487 -0.243 0.000 1.498 157 N HN 0.761 nan 8.380 nan 0.000 0.474 158 G N -0.183 108.469 108.800 -0.247 0.000 2.523 158 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 158 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 158 G C -2.317 172.773 174.900 0.317 0.000 1.450 158 G CA -0.723 44.388 45.100 0.018 0.000 0.790 158 G HN 0.446 nan 8.290 nan 0.000 0.496 159 F N 1.747 121.854 119.950 0.262 0.000 2.581 159 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 159 F C -0.990 175.109 175.800 0.499 0.000 1.113 159 F CA -0.776 57.426 58.000 0.337 0.000 0.935 159 F CB 2.098 41.285 39.000 0.311 0.000 1.232 159 F HN 0.840 nan 8.300 nan 0.000 0.445 160 H N 3.859 122.540 119.070 -0.648 0.000 2.865 160 H HA 0.552 5.108 4.556 -0.000 0.000 0.362 160 H C -1.780 173.006 175.328 -0.903 0.000 1.114 160 H CA -0.882 54.802 56.048 -0.607 0.000 1.208 160 H CB 1.670 31.352 29.762 -0.134 0.000 1.727 160 H HN 0.768 nan 8.280 nan 0.000 0.534 161 N N 1.673 120.009 118.700 -0.607 0.000 3.201 161 N HA 0.093 4.833 4.740 -0.000 0.000 0.344 161 N C 0.073 175.567 175.510 -0.026 0.000 1.465 161 N CA -0.860 52.011 53.050 -0.298 0.000 0.731 161 N CB 0.105 38.571 38.487 -0.034 0.000 1.677 161 N HN 0.486 nan 8.380 nan 0.000 0.631 162 N N -1.162 117.574 118.700 0.060 0.000 2.571 162 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 162 N C -0.537 175.083 175.510 0.183 0.000 1.154 162 N CA 0.616 53.765 53.050 0.165 0.000 0.907 162 N CB -0.040 38.647 38.487 0.333 0.000 0.977 162 N HN 0.430 nan 8.380 nan 0.000 0.449 163 D N -2.286 118.226 120.400 0.186 0.000 2.473 163 D HA 0.114 4.754 4.640 -0.000 0.000 0.242 163 D C -0.267 176.124 176.300 0.152 0.000 1.106 163 D CA 0.483 54.608 54.000 0.208 0.000 0.854 163 D CB 0.745 41.710 40.800 0.276 0.000 1.192 163 D HN 0.014 nan 8.370 nan 0.000 0.503 164 T N 0.499 115.112 114.554 0.097 0.000 2.916 164 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 164 T C -1.246 173.474 174.700 0.033 0.000 1.031 164 T CA -0.609 61.413 62.100 -0.130 0.000 0.993 164 T CB 2.176 70.887 68.868 -0.262 0.000 1.045 164 T HN -0.051 nan 8.240 nan 0.000 0.454 165 F N 3.495 123.267 119.950 -0.297 0.000 2.493 165 F HA 0.537 5.064 4.527 -0.000 0.000 0.329 165 F C -0.535 175.088 175.800 -0.295 0.000 1.126 165 F CA -0.740 57.182 58.000 -0.129 0.000 0.937 165 F CB 0.938 39.938 39.000 0.001 0.000 1.146 165 F HN 0.551 nan 8.300 nan 0.000 0.442 166 H N 6.472 125.440 119.070 -0.170 0.000 2.538 166 H HA 0.442 4.998 4.556 -0.000 0.000 0.353 166 H C -1.622 173.467 175.328 -0.398 0.000 1.109 166 H CA -0.660 55.179 56.048 -0.349 0.000 1.192 166 H CB 2.468 32.082 29.762 -0.247 0.000 1.555 166 H HN 0.714 nan 8.280 nan 0.000 0.518 167 F N 2.329 122.010 119.950 -0.448 0.000 2.615 167 F HA 0.424 4.951 4.527 -0.000 0.000 0.312 167 F C -1.769 173.940 175.800 -0.151 0.000 1.119 167 F CA -0.718 57.092 58.000 -0.317 0.000 0.979 167 F CB 1.708 40.430 39.000 -0.463 0.000 1.266 167 F HN 0.379 nan 8.300 nan 0.000 0.444 168 L N 5.897 126.841 121.223 -0.464 0.000 2.438 168 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 168 L C -1.572 175.138 176.870 -0.267 0.000 0.972 168 L CA -0.427 54.280 54.840 -0.221 0.000 0.831 168 L CB 1.577 43.550 42.059 -0.144 0.000 1.273 168 L HN 0.625 nan 8.230 nan 0.000 0.405 169 K N 4.259 124.650 120.400 -0.015 0.000 2.292 169 K HA 0.705 5.024 4.320 -0.000 0.000 0.257 169 K C -1.353 175.272 176.600 0.040 0.000 0.940 169 K CA -0.617 55.702 56.287 0.053 0.000 0.811 169 K CB 1.498 34.122 32.500 0.207 0.000 1.120 169 K HN 0.740 nan 8.250 nan 0.000 0.428 170 c N 0.646 119.262 118.600 0.025 0.000 2.797 170 c HA 0.889 5.459 4.570 -0.000 0.000 0.306 170 c C -0.301 173.811 174.090 0.036 0.000 1.207 170 c CA -1.255 55.091 56.329 0.027 0.000 1.507 170 c CB -0.440 42.070 42.510 0.000 0.000 2.028 170 c HN 1.041 nan 8.230 nan 0.000 0.475 171 c N 2.508 121.134 118.600 0.043 0.000 3.311 171 c HA 0.780 5.350 4.570 -0.000 0.000 0.325 171 c C -0.009 174.108 174.090 0.044 0.000 1.352 171 c CA -0.229 56.126 56.329 0.044 0.000 1.308 171 c CB 1.660 44.200 42.510 0.051 0.000 1.619 171 c HN 1.096 nan 8.230 nan 0.000 0.469 172 N N 0.117 118.841 118.700 0.040 0.000 2.200 172 N HA 0.147 4.887 4.740 -0.000 0.000 0.224 172 N C 0.012 175.544 175.510 0.037 0.000 1.179 172 N CA 0.423 53.496 53.050 0.038 0.000 0.877 172 N CB 0.096 38.603 38.487 0.034 0.000 1.072 172 N HN 1.015 nan 8.380 nan 0.000 0.519 173 T N -2.164 112.412 114.554 0.037 0.000 2.907 173 T HA 0.345 4.695 4.350 -0.000 0.000 0.284 173 T C 0.124 174.846 174.700 0.037 0.000 1.004 173 T CA -0.448 61.672 62.100 0.035 0.000 1.063 173 T CB 1.020 69.907 68.868 0.031 0.000 0.992 173 T HN 0.016 nan 8.240 nan 0.000 0.483 174 T N 3.312 117.886 114.554 0.034 0.000 2.849 174 T HA 0.065 4.415 4.350 -0.000 0.000 0.289 174 T C 0.864 175.584 174.700 0.033 0.000 1.010 174 T CA 0.365 62.485 62.100 0.034 0.000 1.161 174 T CB -0.262 68.622 68.868 0.027 0.000 0.989 174 T HN 0.814 nan 8.240 nan 0.000 0.523 175 K N 0.137 120.560 120.400 0.038 0.000 3.048 175 K HA -0.247 4.073 4.320 -0.000 0.000 0.274 175 K C 1.608 178.232 176.600 0.041 0.000 1.098 175 K CA 0.732 57.042 56.287 0.038 0.000 0.807 175 K CB -2.097 30.419 32.500 0.026 0.000 1.217 175 K HN 0.953 nan 8.250 nan 0.000 0.477 176 c N 0.533 119.160 118.600 0.044 0.000 2.472 176 c HA 0.018 4.588 4.570 -0.000 0.000 0.278 176 c C 1.731 175.854 174.090 0.055 0.000 1.447 176 c CA 0.572 56.928 56.329 0.046 0.000 1.773 176 c CB -0.762 41.776 42.510 0.047 0.000 1.793 176 c HN 0.555 nan 8.230 nan 0.000 0.544 177 N N 1.894 120.630 118.700 0.060 0.000 2.370 177 N HA -0.025 4.715 4.740 -0.000 0.000 0.198 177 N C 0.294 175.843 175.510 0.066 0.000 1.156 177 N CA 0.170 53.261 53.050 0.068 0.000 0.839 177 N CB -0.607 37.923 38.487 0.072 0.000 0.989 177 N HN 0.910 nan 8.380 nan 0.000 0.468 178 E N -0.066 120.171 120.200 0.061 0.000 2.371 178 E HA 0.509 4.859 4.350 -0.000 0.000 0.257 178 E C 0.375 177.011 176.600 0.061 0.000 1.134 178 E CA -0.466 55.976 56.400 0.069 0.000 0.919 178 E CB 0.986 30.723 29.700 0.062 0.000 1.025 178 E HN 0.174 nan 8.360 nan 0.000 0.438 179 G N 0.659 109.503 108.800 0.073 0.000 2.408 179 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.682 179 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.682 179 G C -2.869 172.047 174.900 0.027 0.000 1.303 179 G CA -0.692 44.439 45.100 0.051 0.000 0.966 179 G HN 0.568 nan 8.290 nan 0.000 0.560 180 P HA 0.400 nan 4.420 nan 0.000 0.270 180 P C 0.521 177.794 177.300 -0.046 0.000 1.223 180 P CA -0.340 62.744 63.100 -0.028 0.000 0.785 180 P CB 0.238 31.918 31.700 -0.034 0.000 0.923 181 I N 1.068 121.586 120.570 -0.088 0.000 2.828 181 I HA -0.113 4.057 4.170 -0.000 0.000 0.292 181 I C 0.997 177.068 176.117 -0.077 0.000 1.206 181 I CA 0.429 61.653 61.300 -0.127 0.000 1.420 181 I CB -0.547 37.303 38.000 -0.249 0.000 1.368 181 I HN 0.198 nan 8.210 nan 0.000 0.556 182 L N 7.438 128.643 121.223 -0.030 0.000 2.462 182 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 182 L C 0.248 177.130 176.870 0.021 0.000 1.166 182 L CA 0.478 55.300 54.840 -0.030 0.000 0.880 182 L CB 0.257 42.284 42.059 -0.054 0.000 1.142 182 L HN 0.718 nan 8.230 nan 0.000 0.473 183 E N 2.981 123.141 120.200 -0.066 0.000 2.266 183 E HA 0.082 4.432 4.350 -0.000 0.000 0.268 183 E C 0.230 176.642 176.600 -0.313 0.000 0.879 183 E CA -0.776 55.548 56.400 -0.127 0.000 0.762 183 E CB 2.532 32.133 29.700 -0.166 0.000 1.199 183 E HN 0.445 nan 8.360 nan 0.000 0.422 184 L N 3.324 124.206 121.223 -0.568 0.000 2.042 184 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 184 L C 2.255 178.813 176.870 -0.520 0.000 1.076 184 L CA 2.127 56.420 54.840 -0.912 0.000 0.749 184 L CB -0.470 40.941 42.059 -1.081 0.000 0.893 184 L HN 0.744 nan 8.230 nan 0.000 0.432 185 E N 0.068 120.060 120.200 -0.347 0.000 2.160 185 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 185 E C 0.674 177.155 176.600 -0.198 0.000 0.991 185 E CA 1.584 57.846 56.400 -0.230 0.000 0.810 185 E CB -0.740 28.862 29.700 -0.163 0.000 0.742 185 E HN 0.798 nan 8.360 nan 0.000 0.466 186 N N 0.480 119.058 118.700 -0.203 0.000 2.380 186 N HA 0.140 4.880 4.740 -0.000 0.000 0.255 186 N C -0.904 174.503 175.510 -0.170 0.000 1.158 186 N CA -0.309 52.647 53.050 -0.157 0.000 0.878 186 N CB 0.464 38.878 38.487 -0.121 0.000 1.138 186 N HN 0.014 nan 8.380 nan 0.000 0.509 187 L N 1.958 123.046 121.223 -0.225 0.000 2.276 187 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 187 L C -2.338 174.432 176.870 -0.167 0.000 1.024 187 L CA -2.467 52.249 54.840 -0.207 0.000 0.826 187 L CB 1.147 43.028 42.059 -0.297 0.000 1.211 187 L HN 0.093 nan 8.230 nan 0.000 0.422 188 P HA 0.040 nan 4.420 nan 0.000 0.267 188 P C -0.711 176.546 177.300 -0.070 0.000 1.205 188 P CA -0.280 62.771 63.100 -0.081 0.000 0.765 188 P CB 0.366 32.033 31.700 -0.054 0.000 0.828 189 Q N 2.378 122.138 119.800 -0.066 0.000 2.354 189 Q HA -0.064 4.276 4.340 -0.000 0.000 0.310 189 Q C 0.971 176.957 176.000 -0.024 0.000 1.104 189 Q CA 0.735 56.512 55.803 -0.044 0.000 0.968 189 Q CB 0.108 28.823 28.738 -0.038 0.000 1.251 189 Q HN 0.500 nan 8.270 nan 0.000 0.411 190 N N -0.051 118.643 118.700 -0.010 0.000 2.402 190 N HA 0.042 4.782 4.740 -0.000 0.000 0.174 190 N C 0.977 176.484 175.510 -0.005 0.000 1.027 190 N CA 0.412 53.461 53.050 -0.000 0.000 0.891 190 N CB 0.422 38.919 38.487 0.016 0.000 1.016 190 N HN 0.832 nan 8.380 nan 0.000 0.439 191 G N 0.947 109.740 108.800 -0.013 0.000 2.397 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.211 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.211 191 G C 0.266 175.152 174.900 -0.023 0.000 1.077 191 G CA -0.406 44.684 45.100 -0.016 0.000 0.649 191 G HN 0.181 nan 8.290 nan 0.000 0.511 192 R N 1.693 122.182 120.500 -0.018 0.000 2.539 192 R HA 0.661 5.001 4.340 -0.000 0.000 0.275 192 R C 0.169 176.436 176.300 -0.054 0.000 1.077 192 R CA 0.355 56.438 56.100 -0.028 0.000 1.097 192 R CB 0.434 30.726 30.300 -0.013 0.000 1.018 192 R HN 0.528 nan 8.270 nan 0.000 0.483 193 Q N 1.892 121.641 119.800 -0.085 0.000 2.389 193 Q HA 0.548 4.888 4.340 -0.000 0.000 0.277 193 Q C -1.361 174.523 176.000 -0.193 0.000 1.082 193 Q CA -0.928 54.787 55.803 -0.147 0.000 0.810 193 Q CB 2.467 31.109 28.738 -0.161 0.000 1.374 193 Q HN 0.519 nan 8.270 nan 0.000 0.422 194 c N 0.661 119.100 118.600 -0.269 0.000 3.173 194 c HA 0.478 5.048 4.570 -0.000 0.000 0.310 194 c C -1.025 172.851 174.090 -0.358 0.000 1.306 194 c CA -0.889 55.289 56.329 -0.252 0.000 1.426 194 c CB 1.140 43.556 42.510 -0.157 0.000 1.800 194 c HN 0.816 nan 8.230 nan 0.000 0.470 195 Y N 1.122 121.353 120.300 -0.115 0.000 2.346 195 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 195 Y C 0.967 176.780 175.900 -0.144 0.000 1.178 195 Y CA 0.657 58.682 58.100 -0.123 0.000 1.331 195 Y CB 0.854 39.305 38.460 -0.014 0.000 1.253 195 Y HN 0.618 nan 8.280 nan 0.000 0.529 196 S N 3.638 119.304 115.700 -0.057 0.000 2.498 196 S HA 0.763 5.233 4.470 -0.000 0.000 0.317 196 S C -0.806 173.883 174.600 0.148 0.000 1.090 196 S CA -0.496 57.683 58.200 -0.034 0.000 1.089 196 S CB -0.238 62.819 63.200 -0.237 0.000 0.997 196 S HN 0.873 nan 8.310 nan 0.000 0.470 197 c N 3.163 121.857 118.600 0.157 0.000 3.321 197 c HA 0.879 5.449 4.570 -0.000 0.000 0.329 197 c C -1.585 172.585 174.090 0.134 0.000 1.394 197 c CA -0.932 55.485 56.329 0.147 0.000 1.291 197 c CB 1.115 43.686 42.510 0.101 0.000 1.606 197 c HN 0.998 nan 8.230 nan 0.000 0.463 198 K N 1.789 122.238 120.400 0.082 0.000 2.656 198 K HA 0.607 4.927 4.320 -0.000 0.000 0.253 198 K C -0.312 176.223 176.600 -0.108 0.000 1.002 198 K CA 0.666 56.992 56.287 0.066 0.000 0.880 198 K CB 1.182 33.819 32.500 0.227 0.000 1.232 198 K HN 2.539 nan 8.250 nan 0.000 0.456 199 G N 2.415 110.918 108.800 -0.493 0.000 2.320 199 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.274 199 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.274 199 G C -1.470 173.104 174.900 -0.543 0.000 1.324 199 G CA -0.961 43.779 45.100 -0.600 0.000 0.957 199 G HN 0.530 nan 8.290 nan 0.000 0.481 200 Q N -0.286 119.410 119.800 -0.173 0.000 2.535 200 Q HA 0.476 4.816 4.340 -0.000 0.000 0.228 200 Q C 0.531 176.503 176.000 -0.047 0.000 1.062 200 Q CA 0.210 55.936 55.803 -0.128 0.000 0.967 200 Q CB 0.812 29.477 28.738 -0.122 0.000 1.273 200 Q HN 0.558 nan 8.270 nan 0.000 0.554 201 S N 0.987 116.665 115.700 -0.036 0.000 2.465 201 S HA 0.085 4.555 4.470 -0.000 0.000 0.280 201 S C -0.887 173.720 174.600 0.012 0.000 1.232 201 S CA 0.049 58.241 58.200 -0.013 0.000 1.066 201 S CB -0.659 62.533 63.200 -0.014 0.000 0.929 201 S HN 0.607 nan 8.310 nan 0.000 0.494 202 T N 4.345 118.914 114.554 0.025 0.000 2.857 202 T HA -0.122 4.228 4.350 -0.000 0.000 0.471 202 T C -0.152 174.617 174.700 0.114 0.000 0.788 202 T CA 1.168 63.292 62.100 0.041 0.000 2.493 202 T CB -2.013 66.870 68.868 0.025 0.000 1.701 202 T HN 1.261 nan 8.240 nan 0.000 0.615 203 H N -0.677 118.371 119.070 -0.035 0.000 1.795 203 H HA 0.177 4.733 4.556 -0.000 0.000 0.115 203 H C 1.368 176.674 175.328 -0.036 0.000 1.198 203 H CA 1.397 57.424 56.048 -0.035 0.000 0.412 203 H CB -0.613 29.120 29.762 -0.048 0.000 0.313 203 H HN 0.829 nan 8.280 nan 0.000 0.206 204 G N -1.094 107.634 108.800 -0.119 0.000 2.937 204 G HA2 0.175 4.135 3.960 -0.000 0.000 0.162 204 G HA3 0.175 4.135 3.960 -0.000 0.000 0.162 204 G C 0.065 174.936 174.900 -0.049 0.000 1.352 204 G CA 0.662 45.669 45.100 -0.155 0.000 0.843 204 G HN 0.326 nan 8.290 nan 0.000 0.965 205 c N 3.124 121.704 118.600 -0.033 0.000 2.422 205 c HA 0.576 5.146 4.570 -0.000 0.000 0.301 205 c C 1.700 175.784 174.090 -0.010 0.000 1.444 205 c CA -0.456 55.861 56.329 -0.020 0.000 1.771 205 c CB -1.440 41.039 42.510 -0.051 0.000 2.834 205 c HN 0.416 nan 8.230 nan 0.000 0.545 206 S N 0.540 116.235 115.700 -0.007 0.000 2.074 206 S HA 0.234 4.704 4.470 -0.000 0.000 0.169 206 S C 0.407 174.996 174.600 -0.019 0.000 1.394 206 S CA 0.013 58.208 58.200 -0.009 0.000 1.971 206 S CB 0.009 63.203 63.200 -0.010 0.000 0.449 206 S HN 0.528 nan 8.310 nan 0.000 0.364 207 S N -0.037 115.644 115.700 -0.032 0.000 2.536 207 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 207 S C -0.381 174.184 174.600 -0.058 0.000 1.134 207 S CA -0.530 57.626 58.200 -0.072 0.000 0.897 207 S CB 1.657 64.800 63.200 -0.094 0.000 1.094 207 S HN 0.513 nan 8.310 nan 0.000 0.473 208 E N 0.686 120.849 120.200 -0.062 0.000 3.436 208 E HA -0.261 4.089 4.350 -0.000 0.000 0.284 208 E C 0.932 177.542 176.600 0.017 0.000 0.830 208 E CA 1.870 58.269 56.400 -0.002 0.000 0.908 208 E CB -0.629 29.060 29.700 -0.018 0.000 1.458 208 E HN 0.779 nan 8.360 nan 0.000 0.467 209 E N 0.482 120.687 120.200 0.008 0.000 2.358 209 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 209 E C 0.375 177.026 176.600 0.085 0.000 1.010 209 E CA 1.146 57.554 56.400 0.014 0.000 0.856 209 E CB 0.226 29.921 29.700 -0.009 0.000 0.795 209 E HN 0.355 nan 8.360 nan 0.000 0.504 210 T N -1.329 113.299 114.554 0.122 0.000 2.823 210 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 210 T C -0.329 174.607 174.700 0.394 0.000 0.998 210 T CA -0.963 61.275 62.100 0.230 0.000 0.994 210 T CB 0.882 69.816 68.868 0.111 0.000 0.960 210 T HN 0.197 nan 8.240 nan 0.000 0.448 211 F N 1.180 121.249 119.950 0.199 0.000 2.664 211 F HA 0.724 5.250 4.527 -0.000 0.000 0.317 211 F C -1.372 174.481 175.800 0.088 0.000 1.108 211 F CA -1.889 56.230 58.000 0.198 0.000 0.957 211 F CB 1.220 40.265 39.000 0.075 0.000 1.365 211 F HN 0.538 nan 8.300 nan 0.000 0.475 212 L N 2.999 124.047 121.223 -0.291 0.000 2.456 212 L HA 0.416 4.755 4.340 -0.000 0.000 0.272 212 L C -0.237 176.221 176.870 -0.687 0.000 1.189 212 L CA -0.443 54.053 54.840 -0.574 0.000 0.846 212 L CB 1.042 42.868 42.059 -0.387 0.000 1.111 212 L HN 0.708 nan 8.230 nan 0.000 0.475 213 I N -1.109 119.122 120.570 -0.565 0.000 2.865 213 I HA 0.409 4.579 4.170 -0.000 0.000 0.302 213 I C -1.079 174.894 176.117 -0.241 0.000 1.140 213 I CA -0.960 60.095 61.300 -0.408 0.000 1.021 213 I CB 2.244 39.963 38.000 -0.468 0.000 1.233 213 I HN 0.288 nan 8.210 nan 0.000 0.427 214 D N 4.365 124.691 120.400 -0.123 0.000 2.325 214 D HA 0.231 4.871 4.640 -0.000 0.000 0.251 214 D C -0.445 175.868 176.300 0.021 0.000 1.196 214 D CA 0.013 53.977 54.000 -0.061 0.000 0.866 214 D CB 1.335 42.113 40.800 -0.036 0.000 1.101 214 D HN 0.552 nan 8.370 nan 0.000 0.476 215 c N 4.006 122.614 118.600 0.013 0.000 2.601 215 c HA 0.350 4.920 4.570 -0.000 0.000 0.409 215 c C 0.942 175.112 174.090 0.132 0.000 1.293 215 c CA -0.871 55.561 56.329 0.171 0.000 2.101 215 c CB 0.055 42.600 42.510 0.058 0.000 2.639 215 c HN 0.515 nan 8.230 nan 0.000 0.592 216 R N 2.151 122.717 120.500 0.109 0.000 2.892 216 R HA 0.793 5.133 4.340 -0.000 0.000 0.265 216 R C 0.391 176.678 176.300 -0.022 0.000 1.025 216 R CA 0.328 56.390 56.100 -0.064 0.000 0.982 216 R CB 0.122 30.290 30.300 -0.221 0.000 1.185 216 R HN 1.206 nan 8.270 nan 0.000 0.484 217 G N 1.197 109.985 108.800 -0.019 0.000 2.525 217 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 217 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 217 G C -1.758 173.200 174.900 0.097 0.000 1.238 217 G CA -0.061 45.060 45.100 0.035 0.000 0.926 217 G HN 0.507 nan 8.290 nan 0.000 0.574 218 P HA 0.078 nan 4.420 nan 0.000 0.233 218 P C 1.130 178.522 177.300 0.154 0.000 1.167 218 P CA 0.845 64.038 63.100 0.156 0.000 0.770 218 P CB 0.051 31.867 31.700 0.194 0.000 0.837 219 M N 1.961 121.681 119.600 0.199 0.000 3.268 219 M HA 0.043 4.523 4.480 -0.000 0.000 0.249 219 M C 0.883 177.262 176.300 0.131 0.000 1.527 219 M CA 0.070 55.488 55.300 0.197 0.000 1.645 219 M CB -0.550 32.232 32.600 0.303 0.000 1.193 219 M HN -0.090 nan 8.290 nan 0.000 0.534 220 N N 0.636 119.391 118.700 0.091 0.000 2.204 220 N HA 0.080 4.820 4.740 -0.000 0.000 0.219 220 N C -0.231 175.303 175.510 0.039 0.000 1.151 220 N CA -0.116 52.968 53.050 0.056 0.000 0.867 220 N CB 0.504 39.019 38.487 0.047 0.000 1.043 220 N HN 0.491 nan 8.380 nan 0.000 0.516 221 Q N -0.443 119.385 119.800 0.048 0.000 2.418 221 Q HA 0.547 4.887 4.340 -0.000 0.000 0.276 221 Q C -1.053 174.968 176.000 0.035 0.000 1.081 221 Q CA -0.831 54.995 55.803 0.038 0.000 0.864 221 Q CB 2.254 31.018 28.738 0.043 0.000 1.384 221 Q HN 0.118 nan 8.270 nan 0.000 0.467 222 c N 1.561 120.182 118.600 0.034 0.000 2.303 222 c HA 0.651 5.221 4.570 -0.000 0.000 0.326 222 c C -0.520 173.611 174.090 0.068 0.000 1.285 222 c CA -0.582 55.771 56.329 0.040 0.000 1.675 222 c CB -0.045 42.486 42.510 0.035 0.000 2.289 222 c HN 0.631 nan 8.230 nan 0.000 0.512 223 L N 4.280 125.567 121.223 0.107 0.000 2.342 223 L HA 0.941 5.281 4.340 -0.000 0.000 0.271 223 L C -0.780 176.141 176.870 0.084 0.000 1.008 223 L CA -0.236 54.674 54.840 0.117 0.000 0.818 223 L CB 1.620 43.812 42.059 0.222 0.000 1.296 223 L HN 0.509 nan 8.230 nan 0.000 0.427 224 V N 3.894 123.814 119.914 0.010 0.000 2.808 224 V HA 0.924 5.044 4.120 -0.000 0.000 0.308 224 V C -1.169 174.854 176.094 -0.119 0.000 1.099 224 V CA 0.168 62.447 62.300 -0.036 0.000 0.920 224 V CB 1.842 33.655 31.823 -0.017 0.000 1.014 224 V HN 1.002 nan 8.190 nan 0.000 0.425 225 A N 4.112 126.808 122.820 -0.208 0.000 2.359 225 A HA 0.885 5.205 4.320 -0.000 0.000 0.303 225 A C -0.233 177.256 177.584 -0.158 0.000 1.066 225 A CA -0.057 51.822 52.037 -0.264 0.000 0.730 225 A CB 1.742 20.383 19.000 -0.598 0.000 1.211 225 A HN 1.414 nan 8.150 nan 0.000 0.439 226 T N -0.041 114.465 114.554 -0.081 0.000 2.823 226 T HA 0.871 5.221 4.350 -0.000 0.000 0.279 226 T C 0.226 174.942 174.700 0.026 0.000 0.998 226 T CA 0.051 62.145 62.100 -0.010 0.000 0.994 226 T CB 1.758 70.624 68.868 -0.004 0.000 0.960 226 T HN 1.799 nan 8.240 nan 0.000 0.448 227 G N 1.205 110.057 108.800 0.087 0.000 2.664 227 G HA2 0.699 4.659 3.960 -0.000 0.000 0.303 227 G HA3 0.699 4.659 3.960 -0.000 0.000 0.303 227 G C -1.080 173.901 174.900 0.135 0.000 1.243 227 G CA -0.409 44.749 45.100 0.097 0.000 0.826 227 G HN 1.212 nan 8.290 nan 0.000 0.498 228 T N -2.066 112.533 114.554 0.076 0.000 2.937 228 T HA 0.601 4.950 4.350 -0.000 0.000 0.297 228 T C -1.070 173.626 174.700 -0.006 0.000 0.991 228 T CA -0.619 61.526 62.100 0.075 0.000 0.990 228 T CB 1.549 70.439 68.868 0.038 0.000 0.991 228 T HN 0.530 nan 8.240 nan 0.000 0.440 229 H N 1.607 120.663 119.070 -0.022 0.000 2.481 229 H HA 0.353 4.909 4.556 -0.000 0.000 0.339 229 H C 0.123 175.429 175.328 -0.036 0.000 1.131 229 H CA -0.409 55.592 56.048 -0.079 0.000 1.301 229 H CB 1.655 31.330 29.762 -0.145 0.000 1.476 229 H HN 0.692 nan 8.280 nan 0.000 0.529 230 E N 3.719 123.938 120.200 0.032 0.000 2.414 230 E HA 0.049 4.398 4.350 -0.000 0.000 0.263 230 E C -1.920 174.720 176.600 0.067 0.000 1.000 230 E CA -0.980 55.438 56.400 0.030 0.000 0.914 230 E CB 0.340 30.040 29.700 -0.001 0.000 0.948 230 E HN 0.364 nan 8.360 nan 0.000 0.444 231 P HA -0.007 nan 4.420 nan 0.000 0.272 231 P C 0.321 177.635 177.300 0.023 0.000 1.230 231 P CA -0.441 62.675 63.100 0.026 0.000 0.788 231 P CB 0.763 32.475 31.700 0.021 0.000 0.949 232 K N 0.610 121.019 120.400 0.015 0.000 2.170 232 K HA -0.222 4.098 4.320 -0.000 0.000 0.217 232 K C 0.605 177.218 176.600 0.022 0.000 0.877 232 K CA 1.855 58.151 56.287 0.014 0.000 0.997 232 K CB -0.966 31.543 32.500 0.016 0.000 0.964 232 K HN 0.560 nan 8.250 nan 0.000 0.519 233 N N 1.045 119.764 118.700 0.032 0.000 2.531 233 N HA 0.128 4.868 4.740 -0.000 0.000 0.268 233 N C -1.353 174.186 175.510 0.048 0.000 1.023 233 N CA -0.039 53.039 53.050 0.047 0.000 0.896 233 N CB 1.577 40.097 38.487 0.054 0.000 1.233 233 N HN 0.189 nan 8.380 nan 0.000 0.512 234 Q N 1.500 121.339 119.800 0.065 0.000 2.294 234 Q HA 0.219 4.559 4.340 -0.000 0.000 0.264 234 Q C -0.753 175.312 176.000 0.110 0.000 0.992 234 Q CA -0.576 55.268 55.803 0.069 0.000 0.747 234 Q CB 1.129 29.906 28.738 0.065 0.000 1.262 234 Q HN 0.641 nan 8.270 nan 0.000 0.452 235 S N 3.413 119.162 115.700 0.083 0.000 2.515 235 S HA 0.166 4.636 4.470 -0.000 0.000 0.285 235 S C -0.629 174.048 174.600 0.128 0.000 1.265 235 S CA -0.211 58.047 58.200 0.097 0.000 1.079 235 S CB 0.202 63.432 63.200 0.050 0.000 0.877 235 S HN 0.531 nan 8.310 nan 0.000 0.493 236 Y N 2.897 123.226 120.300 0.047 0.000 2.509 236 Y HA 0.715 5.265 4.550 -0.000 0.000 0.341 236 Y C -0.226 175.697 175.900 0.039 0.000 1.038 236 Y CA -1.272 56.863 58.100 0.058 0.000 1.089 236 Y CB 2.159 40.703 38.460 0.139 0.000 1.241 236 Y HN 0.842 nan 8.280 nan 0.000 0.468 237 M N 3.562 123.035 119.600 -0.212 0.000 2.550 237 M HA 0.722 5.202 4.480 -0.000 0.000 0.292 237 M C -2.123 174.133 176.300 -0.073 0.000 1.221 237 M CA -0.785 54.460 55.300 -0.091 0.000 0.873 237 M CB 2.152 34.686 32.600 -0.110 0.000 1.727 237 M HN 0.427 nan 8.290 nan 0.000 0.459 238 V N 2.815 122.704 119.914 -0.042 0.000 2.777 238 V HA 0.598 4.718 4.120 -0.000 0.000 0.306 238 V C -1.139 174.955 176.094 0.000 0.000 1.112 238 V CA -0.672 61.623 62.300 -0.008 0.000 0.917 238 V CB 2.442 34.188 31.823 -0.128 0.000 1.018 238 V HN 0.827 nan 8.190 nan 0.000 0.426 239 R N 1.963 122.542 120.500 0.132 0.000 2.621 239 R HA 0.851 5.190 4.340 -0.000 0.000 0.292 239 R C -0.077 176.384 176.300 0.269 0.000 0.969 239 R CA -0.330 55.868 56.100 0.163 0.000 0.887 239 R CB 2.385 32.755 30.300 0.118 0.000 1.180 239 R HN 0.996 nan 8.270 nan 0.000 0.450 240 G N 0.721 109.688 108.800 0.278 0.000 2.428 240 G HA2 0.238 4.197 3.960 -0.000 0.000 0.304 240 G HA3 0.238 4.197 3.960 -0.000 0.000 0.304 240 G C -1.343 173.506 174.900 -0.084 0.000 1.303 240 G CA -0.606 44.505 45.100 0.018 0.000 0.825 240 G HN 0.615 nan 8.290 nan 0.000 0.484 241 c N 0.645 118.991 118.600 -0.424 0.000 2.435 241 c HA 0.855 5.425 4.570 -0.000 0.000 0.375 241 c C 0.895 174.934 174.090 -0.085 0.000 1.281 241 c CA 0.630 56.789 56.329 -0.283 0.000 1.963 241 c CB -0.348 41.856 42.510 -0.509 0.000 2.490 241 c HN 1.175 nan 8.230 nan 0.000 0.557 242 A N 2.385 125.277 122.820 0.121 0.000 2.587 242 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 242 A C -0.383 177.305 177.584 0.174 0.000 1.087 242 A CA -0.297 51.892 52.037 0.255 0.000 0.692 242 A CB 0.977 20.221 19.000 0.406 0.000 1.291 242 A HN 0.707 nan 8.150 nan 0.000 0.407 243 T N 0.179 114.833 114.554 0.166 0.000 2.868 243 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 243 T C 1.569 176.311 174.700 0.071 0.000 1.028 243 T CA 0.482 62.642 62.100 0.101 0.000 1.059 243 T CB 0.758 69.666 68.868 0.066 0.000 0.991 243 T HN 1.520 nan 8.240 nan 0.000 0.531 244 A N 2.836 125.680 122.820 0.040 0.000 2.024 244 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 244 A C 2.581 180.147 177.584 -0.030 0.000 1.164 244 A CA 2.156 54.199 52.037 0.010 0.000 0.643 244 A CB -1.013 17.987 19.000 0.001 0.000 0.806 244 A HN 0.835 nan 8.150 nan 0.000 0.451 245 S N -0.040 115.642 115.700 -0.030 0.000 2.372 245 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 245 S C 1.953 176.495 174.600 -0.096 0.000 1.044 245 S CA 1.821 59.977 58.200 -0.072 0.000 1.050 245 S CB -0.386 62.818 63.200 0.007 0.000 0.901 245 S HN 0.542 nan 8.310 nan 0.000 0.447 246 M N 0.530 120.119 119.600 -0.017 0.000 2.260 246 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 246 M C 1.976 178.285 176.300 0.015 0.000 1.066 246 M CA 0.940 56.254 55.300 0.024 0.000 1.082 246 M CB -1.633 31.066 32.600 0.165 0.000 1.388 246 M HN 0.395 nan 8.290 nan 0.000 0.419 247 c N -0.394 118.193 118.600 -0.023 0.000 2.696 247 c HA 0.045 4.615 4.570 -0.000 0.000 0.264 247 c C 2.442 176.468 174.090 -0.108 0.000 1.288 247 c CA -0.002 56.301 56.329 -0.044 0.000 1.717 247 c CB -0.605 41.889 42.510 -0.027 0.000 1.893 247 c HN 0.559 nan 8.230 nan 0.000 0.577 248 Q N -0.272 119.400 119.800 -0.213 0.000 2.387 248 Q HA 0.094 4.434 4.340 -0.000 0.000 0.208 248 Q C -0.119 175.673 176.000 -0.347 0.000 0.935 248 Q CA 0.737 56.328 55.803 -0.353 0.000 0.891 248 Q CB 0.114 28.496 28.738 -0.594 0.000 1.007 248 Q HN 0.731 nan 8.270 nan 0.000 0.548 249 H N -0.297 118.715 119.070 -0.097 0.000 2.519 249 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 249 H C 0.537 175.765 175.328 -0.166 0.000 1.065 249 H CA -0.120 55.856 56.048 -0.119 0.000 1.264 249 H CB 1.603 31.252 29.762 -0.189 0.000 1.413 249 H HN 0.247 nan 8.280 nan 0.000 0.465 250 A N 2.865 125.708 122.820 0.039 0.000 1.958 250 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 250 A C 2.006 179.575 177.584 -0.024 0.000 1.178 250 A CA 2.045 54.082 52.037 -0.001 0.000 0.642 250 A CB -0.790 18.216 19.000 0.010 0.000 0.816 250 A HN 0.985 nan 8.150 nan 0.000 0.453 251 H N -1.945 117.118 119.070 -0.011 0.000 2.495 251 H HA 0.038 4.594 4.556 -0.000 0.000 0.287 251 H C 1.555 176.832 175.328 -0.084 0.000 1.033 251 H CA 1.235 57.250 56.048 -0.056 0.000 1.307 251 H CB -0.287 29.430 29.762 -0.074 0.000 1.401 251 H HN 0.327 nan 8.280 nan 0.000 0.555 252 L N 1.387 122.193 121.223 -0.695 0.000 2.209 252 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 252 L C 2.857 179.536 176.870 -0.319 0.000 1.094 252 L CA 1.483 56.031 54.840 -0.487 0.000 0.790 252 L CB -1.081 40.730 42.059 -0.413 0.000 0.932 252 L HN 0.483 nan 8.230 nan 0.000 0.447 253 G N -1.099 107.596 108.800 -0.176 0.000 2.443 253 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 253 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 253 G C 1.200 176.063 174.900 -0.061 0.000 1.131 253 G CA 0.450 45.542 45.100 -0.013 0.000 0.775 253 G HN 0.302 nan 8.290 nan 0.000 0.547 254 D N 1.100 121.420 120.400 -0.134 0.000 2.265 254 D HA -0.055 4.584 4.640 -0.000 0.000 0.208 254 D C 2.693 178.839 176.300 -0.256 0.000 0.977 254 D CA 0.932 54.853 54.000 -0.133 0.000 0.871 254 D CB -0.235 40.512 40.800 -0.089 0.000 0.925 254 D HN 0.319 nan 8.370 nan 0.000 0.485 255 A N 0.573 123.092 122.820 -0.501 0.000 1.908 255 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 255 A C 0.848 177.912 177.584 -0.866 0.000 1.181 255 A CA 0.687 52.212 52.037 -0.853 0.000 0.627 255 A CB -0.817 17.411 19.000 -1.287 0.000 0.818 255 A HN 0.177 nan 8.150 nan 0.000 0.445 256 F N 0.701 120.416 119.950 -0.392 0.000 2.471 256 F HA 0.269 4.796 4.527 -0.000 0.000 0.365 256 F C 1.116 176.837 175.800 -0.132 0.000 1.095 256 F CA -0.143 57.733 58.000 -0.207 0.000 1.174 256 F CB 0.643 39.531 39.000 -0.188 0.000 1.105 256 F HN -0.051 nan 8.300 nan 0.000 0.535 257 S N 7.385 123.137 115.700 0.088 0.000 3.517 257 S HA 0.381 4.851 4.470 -0.000 0.000 0.284 257 S C -0.294 174.178 174.600 -0.213 0.000 1.260 257 S CA -0.531 57.648 58.200 -0.035 0.000 0.975 257 S CB -0.793 62.414 63.200 0.011 0.000 1.540 257 S HN 0.620 nan 8.310 nan 0.000 0.506 258 M N 2.385 121.886 119.600 -0.166 0.000 2.471 258 M HA 0.547 5.027 4.480 -0.000 0.000 0.284 258 M C -1.679 174.527 176.300 -0.157 0.000 1.203 258 M CA -0.950 54.210 55.300 -0.233 0.000 0.915 258 M CB 1.253 33.799 32.600 -0.089 0.000 1.734 258 M HN 0.042 nan 8.290 nan 0.000 0.485 259 N N 1.093 119.669 118.700 -0.206 0.000 2.445 259 N HA 0.350 5.090 4.740 -0.000 0.000 0.264 259 N C -0.580 174.824 175.510 -0.175 0.000 1.227 259 N CA 0.313 53.207 53.050 -0.261 0.000 0.963 259 N CB 0.159 38.387 38.487 -0.432 0.000 1.188 259 N HN 0.787 nan 8.380 nan 0.000 0.491 260 H N -0.823 118.229 119.070 -0.030 0.000 2.591 260 H HA -0.183 4.373 4.556 -0.000 0.000 0.325 260 H C -0.068 175.246 175.328 -0.023 0.000 1.096 260 H CA 0.205 56.239 56.048 -0.024 0.000 1.108 260 H CB -1.304 28.451 29.762 -0.011 0.000 1.590 260 H HN 0.337 nan 8.280 nan 0.000 0.399 261 I N 1.627 122.235 120.570 0.064 0.000 2.529 261 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 261 I C 0.673 176.793 176.117 0.005 0.000 1.082 261 I CA 0.022 61.333 61.300 0.019 0.000 1.406 261 I CB 1.117 39.122 38.000 0.008 0.000 1.405 261 I HN 0.452 nan 8.210 nan 0.000 0.548 262 D N 6.037 126.425 120.400 -0.019 0.000 2.575 262 D HA 0.386 5.026 4.640 -0.000 0.000 0.250 262 D C -1.025 175.238 176.300 -0.062 0.000 1.279 262 D CA -0.403 53.578 54.000 -0.032 0.000 0.925 262 D CB 1.237 42.024 40.800 -0.022 0.000 1.261 262 D HN 0.213 nan 8.370 nan 0.000 0.567 263 V N 1.839 121.719 119.914 -0.057 0.000 2.311 263 V HA 0.726 4.846 4.120 -0.000 0.000 0.275 263 V C -0.282 175.787 176.094 -0.043 0.000 1.022 263 V CA -0.664 61.594 62.300 -0.069 0.000 0.830 263 V CB 1.046 32.843 31.823 -0.042 0.000 1.012 263 V HN 0.450 nan 8.190 nan 0.000 0.452 264 S N 4.024 119.700 115.700 -0.041 0.000 2.475 264 S HA 0.705 5.175 4.470 -0.000 0.000 0.298 264 S C -0.313 174.284 174.600 -0.005 0.000 1.119 264 S CA -0.508 57.678 58.200 -0.023 0.000 1.085 264 S CB 1.411 64.596 63.200 -0.024 0.000 1.028 264 S HN 0.931 nan 8.310 nan 0.000 0.489 265 c N 2.708 121.310 118.600 0.002 0.000 2.441 265 c HA 0.709 5.279 4.570 -0.000 0.000 0.318 265 c C 0.507 174.604 174.090 0.012 0.000 1.222 265 c CA -1.225 55.115 56.329 0.018 0.000 1.474 265 c CB -0.317 42.208 42.510 0.024 0.000 2.125 265 c HN 1.091 nan 8.230 nan 0.000 0.479 266 c N 1.513 120.123 118.600 0.018 0.000 2.435 266 c HA 0.730 5.300 4.570 -0.000 0.000 0.333 266 c C 1.566 175.665 174.090 0.015 0.000 1.202 266 c CA -0.213 56.124 56.329 0.013 0.000 1.830 266 c CB 0.745 43.262 42.510 0.012 0.000 2.326 266 c HN 0.919 nan 8.230 nan 0.000 0.507 267 T N 0.198 114.758 114.554 0.011 0.000 2.851 267 T HA 0.001 4.351 4.350 -0.000 0.000 0.262 267 T C 0.999 175.706 174.700 0.010 0.000 1.043 267 T CA 1.277 63.384 62.100 0.011 0.000 1.140 267 T CB -0.370 68.503 68.868 0.008 0.000 0.872 267 T HN 0.723 nan 8.240 nan 0.000 0.446 268 K N 2.132 122.537 120.400 0.009 0.000 2.117 268 K HA 0.288 4.608 4.320 -0.000 0.000 0.240 268 K C 0.066 176.670 176.600 0.006 0.000 1.031 268 K CA -0.163 56.129 56.287 0.007 0.000 0.909 268 K CB 1.130 33.635 32.500 0.008 0.000 1.097 268 K HN 0.449 nan 8.250 nan 0.000 0.492 269 S N -0.770 114.928 115.700 -0.002 0.000 2.513 269 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 269 S C 0.787 175.387 174.600 0.001 0.000 1.254 269 S CA 0.176 58.366 58.200 -0.016 0.000 1.053 269 S CB 1.282 64.460 63.200 -0.037 0.000 0.958 269 S HN 0.830 nan 8.310 nan 0.000 0.491 270 G N 0.998 109.806 108.800 0.013 0.000 2.905 270 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.196 270 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.196 270 G C 0.197 175.250 174.900 0.255 0.000 1.044 270 G CA -0.219 44.941 45.100 0.101 0.000 0.778 270 G HN 1.537 nan 8.290 nan 0.000 0.474 271 c N 1.753 120.437 118.600 0.140 0.000 2.520 271 c HA 0.807 5.377 4.570 -0.000 0.000 0.369 271 c C 1.104 175.270 174.090 0.127 0.000 1.244 271 c CA 0.015 56.404 56.329 0.100 0.000 1.677 271 c CB -0.272 42.255 42.510 0.029 0.000 2.324 271 c HN 0.452 nan 8.230 nan 0.000 0.557 272 N N 0.043 118.815 118.700 0.120 0.000 1.944 272 N HA -0.072 4.668 4.740 -0.000 0.000 0.255 272 N C 1.364 176.845 175.510 -0.048 0.000 1.272 272 N CA 0.115 53.216 53.050 0.084 0.000 0.783 272 N CB -0.173 38.471 38.487 0.261 0.000 1.379 272 N HN 0.956 nan 8.380 nan 0.000 0.517 273 H N 1.345 120.272 119.070 -0.238 0.000 2.439 273 H HA 0.266 4.822 4.556 -0.000 0.000 0.299 273 H C -1.768 173.469 175.328 -0.151 0.000 1.033 273 H CA 0.340 56.223 56.048 -0.274 0.000 1.348 273 H CB -0.884 28.579 29.762 -0.497 0.000 1.449 273 H HN -0.041 nan 8.280 nan 0.000 0.544 274 P HA 0.288 nan 4.420 nan 0.000 0.253 274 P C -0.688 176.495 177.300 -0.196 0.000 1.667 274 P CA -0.245 62.648 63.100 -0.345 0.000 1.118 274 P CB 1.348 32.777 31.700 -0.452 0.000 1.595 275 D N 1.063 121.393 120.400 -0.115 0.000 2.466 275 D HA 0.315 4.955 4.640 -0.000 0.000 0.271 275 D C 0.964 177.231 176.300 -0.056 0.000 1.193 275 D CA -0.515 53.439 54.000 -0.077 0.000 1.103 275 D CB 0.337 41.103 40.800 -0.057 0.000 1.184 275 D HN 0.103 nan 8.370 nan 0.000 0.593 276 L N 0.000 121.198 121.223 -0.041 0.000 2.949 276 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 276 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 276 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502