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 2pjb_1_C DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.104 45.100 0.006 0.000 0.502 7 H N 0.624 119.647 119.070 -0.079 0.000 2.652 7 H HA 0.674 5.230 4.556 -0.000 0.000 0.349 7 H C -0.703 174.529 175.328 -0.161 0.000 1.099 7 H CA 0.792 56.749 56.048 -0.151 0.000 1.417 7 H CB 1.731 31.393 29.762 -0.167 0.000 1.457 7 H HN 0.521 nan 8.280 nan 0.000 0.568 8 S N 3.719 118.912 115.700 -0.845 0.000 2.548 8 S HA 0.196 4.666 4.470 -0.000 0.000 0.276 8 S C -0.290 173.889 174.600 -0.702 0.000 1.129 8 S CA -0.677 57.202 58.200 -0.535 0.000 0.931 8 S CB 0.645 63.718 63.200 -0.211 0.000 1.068 8 S HN 0.596 nan 8.310 nan 0.000 0.480 9 Y N 2.157 122.320 120.300 -0.228 0.000 2.561 9 Y HA 0.204 4.754 4.550 -0.000 0.000 0.291 9 Y C 1.703 177.671 175.900 0.113 0.000 1.141 9 Y CA 0.598 58.675 58.100 -0.039 0.000 1.303 9 Y CB 0.274 38.734 38.460 0.000 0.000 1.015 9 Y HN 0.692 nan 8.280 nan 0.000 0.547 10 E N -0.319 119.963 120.200 0.137 0.000 2.624 10 E HA 0.171 4.521 4.350 -0.000 0.000 0.210 10 E C -0.248 176.299 176.600 -0.088 0.000 0.997 10 E CA 0.036 56.487 56.400 0.085 0.000 0.999 10 E CB 0.480 30.255 29.700 0.126 0.000 1.040 10 E HN 0.260 nan 8.360 nan 0.000 0.469 11 K N 0.083 120.389 120.400 -0.156 0.000 2.480 11 K HA 0.383 4.703 4.320 -0.000 0.000 0.258 11 K C -1.286 175.195 176.600 -0.198 0.000 0.990 11 K CA -0.950 55.215 56.287 -0.202 0.000 0.857 11 K CB 1.496 33.951 32.500 -0.076 0.000 1.384 11 K HN -0.119 nan 8.250 nan 0.000 0.446 12 Y N 1.102 121.501 120.300 0.165 0.000 2.335 12 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 12 Y C 0.409 176.467 175.900 0.264 0.000 1.094 12 Y CA -0.358 57.880 58.100 0.230 0.000 1.253 12 Y CB 0.455 39.121 38.460 0.343 0.000 1.203 12 Y HN 0.293 nan 8.280 nan 0.000 0.508 13 N N 3.095 121.941 118.700 0.243 0.000 2.399 13 N HA 0.147 4.887 4.740 -0.000 0.000 0.295 13 N C -0.641 174.661 175.510 -0.347 0.000 1.048 13 N CA -0.736 52.282 53.050 -0.053 0.000 0.886 13 N CB 1.383 39.790 38.487 -0.133 0.000 1.185 13 N HN 0.677 nan 8.380 nan 0.000 0.487 14 N N 0.416 118.491 118.700 -1.042 0.000 2.381 14 N HA -0.031 4.709 4.740 -0.000 0.000 0.254 14 N C 1.069 176.322 175.510 -0.427 0.000 1.264 14 N CA -0.533 51.609 53.050 -1.513 0.000 0.942 14 N CB 0.969 38.472 38.487 -1.639 0.000 1.190 14 N HN 0.681 nan 8.380 nan 0.000 0.495 15 W N 0.393 121.463 121.300 -0.383 0.000 2.358 15 W HA -0.200 4.460 4.660 -0.000 0.000 0.303 15 W C 1.387 177.883 176.519 -0.039 0.000 1.208 15 W CA 1.697 59.025 57.345 -0.028 0.000 1.274 15 W CB 0.098 29.601 29.460 0.072 0.000 1.138 15 W HN 0.816 nan 8.180 nan 0.000 0.515 16 E N -0.324 119.734 120.200 -0.236 0.000 2.118 16 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 16 E C 1.955 178.366 176.600 -0.315 0.000 0.992 16 E CA 2.225 58.446 56.400 -0.298 0.000 0.804 16 E CB -0.239 29.372 29.700 -0.149 0.000 0.741 16 E HN 0.076 nan 8.360 nan 0.000 0.458 17 T N 0.903 115.302 114.554 -0.258 0.000 2.812 17 T HA -0.060 4.289 4.350 -0.000 0.000 0.264 17 T C 1.889 176.514 174.700 -0.126 0.000 1.042 17 T CA 1.133 63.135 62.100 -0.163 0.000 1.140 17 T CB -0.125 68.660 68.868 -0.138 0.000 0.870 17 T HN 0.179 nan 8.240 nan 0.000 0.445 18 I N 1.003 121.465 120.570 -0.181 0.000 2.226 18 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 18 I C 2.733 178.693 176.117 -0.263 0.000 1.100 18 I CA 1.355 62.585 61.300 -0.116 0.000 1.374 18 I CB -0.365 37.620 38.000 -0.024 0.000 1.057 18 I HN 0.349 nan 8.210 nan 0.000 0.413 19 E N 1.433 121.165 120.200 -0.781 0.000 2.038 19 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 19 E C 2.289 178.642 176.600 -0.412 0.000 1.000 19 E CA 1.600 57.540 56.400 -0.768 0.000 0.803 19 E CB -0.084 29.065 29.700 -0.919 0.000 0.750 19 E HN 0.473 nan 8.360 nan 0.000 0.448 20 A N 0.533 123.172 122.820 -0.300 0.000 1.940 20 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 20 A C 1.881 179.363 177.584 -0.170 0.000 1.176 20 A CA 1.501 53.416 52.037 -0.204 0.000 0.631 20 A CB -1.205 17.711 19.000 -0.141 0.000 0.814 20 A HN 0.725 nan 8.150 nan 0.000 0.446 21 W N 1.765 122.865 121.300 -0.333 0.000 2.358 21 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 21 W C 2.467 178.794 176.519 -0.321 0.000 1.208 21 W CA 2.912 60.026 57.345 -0.386 0.000 1.274 21 W CB -0.527 28.586 29.460 -0.579 0.000 1.138 21 W HN 0.406 nan 8.180 nan 0.000 0.515 22 T N -1.140 113.202 114.554 -0.353 0.000 2.788 22 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 22 T C 1.832 176.199 174.700 -0.554 0.000 1.044 22 T CA 1.736 63.486 62.100 -0.583 0.000 1.139 22 T CB -0.570 68.106 68.868 -0.321 0.000 0.867 22 T HN 0.331 nan 8.240 nan 0.000 0.454 23 K N 0.721 120.847 120.400 -0.457 0.000 2.031 23 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 23 K C 2.684 179.088 176.600 -0.328 0.000 1.049 23 K CA 1.243 57.313 56.287 -0.361 0.000 0.939 23 K CB -0.206 32.116 32.500 -0.295 0.000 0.717 23 K HN 0.548 nan 8.250 nan 0.000 0.438 24 Q N 0.222 119.815 119.800 -0.345 0.000 2.049 24 Q HA -0.108 4.231 4.340 -0.000 0.000 0.198 24 Q C 1.978 177.773 176.000 -0.341 0.000 0.971 24 Q CA 1.314 56.946 55.803 -0.285 0.000 0.833 24 Q CB 0.052 28.655 28.738 -0.225 0.000 0.896 24 Q HN 0.240 nan 8.270 nan 0.000 0.434 25 V N 0.472 120.046 119.914 -0.567 0.000 2.626 25 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 25 V C 1.798 177.660 176.094 -0.387 0.000 1.067 25 V CA 2.211 64.188 62.300 -0.538 0.000 1.081 25 V CB -0.377 30.873 31.823 -0.955 0.000 0.686 25 V HN 0.531 nan 8.190 nan 0.000 0.468 26 T N -0.893 113.429 114.554 -0.387 0.000 2.770 26 T HA -0.159 4.191 4.350 -0.000 0.000 0.263 26 T C 2.039 176.628 174.700 -0.185 0.000 1.039 26 T CA 1.846 63.792 62.100 -0.257 0.000 1.142 26 T CB -0.335 68.391 68.868 -0.237 0.000 0.868 26 T HN 0.547 nan 8.240 nan 0.000 0.435 27 S N 0.903 116.494 115.700 -0.183 0.000 2.383 27 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 27 S C 1.934 176.467 174.600 -0.113 0.000 1.030 27 S CA 1.329 59.450 58.200 -0.131 0.000 1.002 27 S CB -0.321 62.803 63.200 -0.126 0.000 0.829 27 S HN 0.558 nan 8.310 nan 0.000 0.467 28 E N 0.553 120.676 120.200 -0.130 0.000 2.358 28 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 28 E C 0.032 176.580 176.600 -0.086 0.000 1.010 28 E CA 0.376 56.718 56.400 -0.098 0.000 0.856 28 E CB 0.059 29.700 29.700 -0.099 0.000 0.795 28 E HN 0.478 nan 8.360 nan 0.000 0.504 29 N N 0.744 119.381 118.700 -0.106 0.000 2.723 29 N HA 0.114 4.854 4.740 -0.000 0.000 0.290 29 N C -2.353 173.102 175.510 -0.093 0.000 1.882 29 N CA -0.886 52.109 53.050 -0.093 0.000 0.851 29 N CB 1.372 39.795 38.487 -0.107 0.000 1.234 29 N HN -0.014 nan 8.380 nan 0.000 0.491 30 P HA -0.068 nan 4.420 nan 0.000 0.218 30 P C 0.384 177.645 177.300 -0.065 0.000 1.148 30 P CA 1.304 64.364 63.100 -0.067 0.000 0.822 30 P CB 0.367 32.036 31.700 -0.052 0.000 0.784 31 D N -1.987 118.371 120.400 -0.069 0.000 2.342 31 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 31 D C 1.062 177.286 176.300 -0.127 0.000 1.101 31 D CA 0.146 54.101 54.000 -0.075 0.000 0.837 31 D CB 0.340 41.109 40.800 -0.052 0.000 0.938 31 D HN 0.125 nan 8.370 nan 0.000 0.508 32 L N -0.657 120.485 121.223 -0.136 0.000 3.316 32 L HA 0.349 4.689 4.340 -0.000 0.000 0.300 32 L C -0.614 176.174 176.870 -0.136 0.000 1.128 32 L CA 0.359 55.086 54.840 -0.188 0.000 1.111 32 L CB 1.147 43.074 42.059 -0.221 0.000 1.687 32 L HN -0.222 nan 8.230 nan 0.000 0.594 33 I N -0.027 120.477 120.570 -0.111 0.000 2.569 33 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 33 I C -0.695 175.375 176.117 -0.079 0.000 1.088 33 I CA -0.488 60.753 61.300 -0.097 0.000 1.047 33 I CB 2.167 40.088 38.000 -0.131 0.000 1.237 33 I HN 0.048 nan 8.210 nan 0.000 0.421 34 S N 5.594 121.266 115.700 -0.046 0.000 2.599 34 S HA 0.743 5.213 4.470 -0.000 0.000 0.294 34 S C -0.780 173.824 174.600 0.006 0.000 1.094 34 S CA -0.952 57.236 58.200 -0.020 0.000 0.931 34 S CB 2.764 65.973 63.200 0.015 0.000 1.093 34 S HN 0.708 nan 8.310 nan 0.000 0.488 35 R N 0.611 121.118 120.500 0.010 0.000 2.599 35 R HA 0.693 5.033 4.340 -0.000 0.000 0.295 35 R C -0.860 175.511 176.300 0.119 0.000 0.963 35 R CA -0.278 55.849 56.100 0.044 0.000 0.883 35 R CB 1.750 32.019 30.300 -0.052 0.000 1.171 35 R HN 1.025 nan 8.270 nan 0.000 0.450 36 T N -0.209 114.456 114.554 0.185 0.000 2.864 36 T HA 0.785 5.134 4.350 -0.000 0.000 0.289 36 T C -0.918 173.930 174.700 0.247 0.000 1.082 36 T CA -0.929 61.294 62.100 0.204 0.000 1.009 36 T CB 1.846 70.822 68.868 0.179 0.000 1.234 36 T HN 0.572 nan 8.240 nan 0.000 0.526 37 A N 0.936 123.847 122.820 0.151 0.000 2.331 37 A HA 0.698 5.018 4.320 -0.000 0.000 0.320 37 A C 0.895 178.486 177.584 0.012 0.000 1.138 37 A CA -1.138 50.901 52.037 0.003 0.000 0.790 37 A CB 0.177 19.086 19.000 -0.152 0.000 1.206 37 A HN 1.162 nan 8.150 nan 0.000 0.470 38 I N -0.042 120.519 120.570 -0.015 0.000 3.793 38 I HA 0.569 4.739 4.170 -0.000 0.000 0.315 38 I C 0.624 176.753 176.117 0.021 0.000 1.275 38 I CA 0.391 61.706 61.300 0.024 0.000 1.214 38 I CB 0.009 37.994 38.000 -0.025 0.000 1.018 38 I HN 0.754 nan 8.210 nan 0.000 0.439 39 G N 0.940 109.725 108.800 -0.025 0.000 2.343 39 G HA2 0.339 4.298 3.960 -0.000 0.000 0.289 39 G HA3 0.339 4.298 3.960 -0.000 0.000 0.289 39 G C -0.901 173.960 174.900 -0.066 0.000 1.295 39 G CA -0.125 44.956 45.100 -0.032 0.000 0.869 39 G HN 0.306 nan 8.290 nan 0.000 0.522 40 T N -2.122 112.398 114.554 -0.056 0.000 2.924 40 T HA 0.798 5.148 4.350 -0.000 0.000 0.291 40 T C 0.696 175.367 174.700 -0.050 0.000 1.045 40 T CA 0.416 62.478 62.100 -0.064 0.000 1.015 40 T CB 1.497 70.332 68.868 -0.056 0.000 1.103 40 T HN 1.658 nan 8.240 nan 0.000 0.496 41 T N -0.510 114.016 114.554 -0.047 0.000 2.770 41 T HA 0.339 4.689 4.350 -0.000 0.000 0.281 41 T C 0.952 175.672 174.700 0.034 0.000 0.981 41 T CA -0.712 61.383 62.100 -0.009 0.000 0.955 41 T CB 0.169 69.024 68.868 -0.021 0.000 1.060 41 T HN 0.531 nan 8.240 nan 0.000 0.531 42 F N 0.493 120.413 119.950 -0.050 0.000 2.120 42 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 42 F C 1.765 177.547 175.800 -0.029 0.000 1.095 42 F CA 1.467 59.445 58.000 -0.036 0.000 1.249 42 F CB -0.460 38.523 39.000 -0.029 0.000 0.995 42 F HN 0.416 nan 8.300 nan 0.000 0.480 43 L N -0.446 120.768 121.223 -0.015 0.000 2.591 43 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 43 L C 1.592 178.406 176.870 -0.093 0.000 1.133 43 L CA 0.631 55.414 54.840 -0.095 0.000 0.880 43 L CB -0.760 41.329 42.059 0.049 0.000 1.033 43 L HN 0.454 nan 8.230 nan 0.000 0.450 44 G N -0.183 108.567 108.800 -0.084 0.000 2.134 44 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 44 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 44 G C -0.023 174.866 174.900 -0.018 0.000 0.993 44 G CA -0.476 44.587 45.100 -0.062 0.000 0.669 44 G HN 0.325 nan 8.290 nan 0.000 0.519 45 N N 0.659 119.354 118.700 -0.008 0.000 2.518 45 N HA 0.229 4.968 4.740 -0.000 0.000 0.283 45 N C 0.120 175.615 175.510 -0.025 0.000 1.119 45 N CA -0.216 52.854 53.050 0.034 0.000 0.983 45 N CB 0.485 38.982 38.487 0.017 0.000 1.139 45 N HN 0.459 nan 8.380 nan 0.000 0.465 46 N N 0.883 119.566 118.700 -0.029 0.000 2.497 46 N HA 0.165 4.905 4.740 -0.000 0.000 0.268 46 N C -0.162 175.155 175.510 -0.323 0.000 1.171 46 N CA -0.099 52.783 53.050 -0.280 0.000 0.948 46 N CB 1.033 39.156 38.487 -0.607 0.000 1.069 46 N HN 0.375 nan 8.380 nan 0.000 0.460 47 I N 3.939 124.352 120.570 -0.262 0.000 2.256 47 I HA 0.096 4.266 4.170 -0.000 0.000 0.294 47 I C -0.446 175.621 176.117 -0.084 0.000 1.127 47 I CA -0.375 60.851 61.300 -0.123 0.000 1.247 47 I CB -0.430 37.526 38.000 -0.073 0.000 1.460 47 I HN 0.384 nan 8.210 nan 0.000 0.511 48 Y N 5.621 126.060 120.300 0.231 0.000 2.336 48 Y HA 0.366 4.916 4.550 -0.000 0.000 0.331 48 Y C 0.025 176.006 175.900 0.135 0.000 1.211 48 Y CA -0.293 57.917 58.100 0.184 0.000 1.346 48 Y CB 0.807 39.400 38.460 0.222 0.000 1.271 48 Y HN 0.395 nan 8.280 nan 0.000 0.538 49 L N 4.092 125.471 121.223 0.260 0.000 2.409 49 L HA 0.570 4.909 4.340 -0.000 0.000 0.272 49 L C -1.671 175.296 176.870 0.162 0.000 0.980 49 L CA -0.503 54.421 54.840 0.140 0.000 0.826 49 L CB 1.278 43.325 42.059 -0.020 0.000 1.268 49 L HN 0.518 nan 8.230 nan 0.000 0.407 50 L N 4.490 125.800 121.223 0.146 0.000 2.309 50 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 50 L C -0.137 176.816 176.870 0.137 0.000 1.036 50 L CA -0.577 54.327 54.840 0.106 0.000 0.806 50 L CB 1.452 43.548 42.059 0.061 0.000 1.220 50 L HN 0.587 nan 8.230 nan 0.000 0.429 51 K N 3.179 123.629 120.400 0.083 0.000 2.334 51 K HA 0.453 4.773 4.320 -0.000 0.000 0.265 51 K C -1.309 175.263 176.600 -0.047 0.000 1.039 51 K CA -0.490 55.776 56.287 -0.034 0.000 0.920 51 K CB 1.210 33.698 32.500 -0.021 0.000 1.160 51 K HN 0.355 nan 8.250 nan 0.000 0.451 52 V N 3.287 123.199 119.914 -0.004 0.000 2.407 52 V HA 0.748 4.868 4.120 -0.000 0.000 0.278 52 V C 0.448 176.546 176.094 0.007 0.000 1.037 52 V CA -0.162 62.153 62.300 0.026 0.000 0.900 52 V CB 0.993 32.900 31.823 0.139 0.000 0.983 52 V HN 1.012 nan 8.190 nan 0.000 0.459 53 G N 3.872 112.625 108.800 -0.077 0.000 2.350 53 G HA2 0.308 4.268 3.960 -0.000 0.000 0.305 53 G HA3 0.308 4.268 3.960 -0.000 0.000 0.305 53 G C -1.509 173.285 174.900 -0.176 0.000 1.479 53 G CA -1.093 43.946 45.100 -0.102 0.000 0.949 53 G HN 0.621 nan 8.290 nan 0.000 0.651 54 K N 1.334 121.614 120.400 -0.200 0.000 2.349 54 K HA 0.555 4.875 4.320 -0.000 0.000 0.289 54 K C -2.118 174.442 176.600 -0.067 0.000 1.064 54 K CA -1.500 54.686 56.287 -0.168 0.000 0.947 54 K CB 0.593 33.021 32.500 -0.120 0.000 1.007 54 K HN 0.222 nan 8.250 nan 0.000 0.478 55 P HA 0.171 nan 4.420 nan 0.000 0.266 55 P C -0.528 176.770 177.300 -0.004 0.000 1.195 55 P CA -0.104 62.982 63.100 -0.024 0.000 0.768 55 P CB 1.109 32.796 31.700 -0.021 0.000 0.838 56 G N 2.346 111.151 108.800 0.009 0.000 2.506 56 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 56 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 56 G C -3.217 171.698 174.900 0.025 0.000 1.425 56 G CA -0.874 44.236 45.100 0.017 0.000 0.788 56 G HN 0.338 nan 8.290 nan 0.000 0.490 57 P HA 0.160 nan 4.420 nan 0.000 0.276 57 P C 0.206 177.525 177.300 0.032 0.000 1.235 57 P CA -0.138 62.978 63.100 0.027 0.000 0.772 57 P CB 0.442 32.156 31.700 0.022 0.000 0.871 58 N N 1.720 120.442 118.700 0.037 0.000 2.691 58 N HA -0.225 4.515 4.740 -0.000 0.000 0.277 58 N C -0.873 174.665 175.510 0.046 0.000 1.029 58 N CA 0.681 53.755 53.050 0.041 0.000 0.798 58 N CB -1.249 37.257 38.487 0.032 0.000 0.922 58 N HN 0.535 nan 8.380 nan 0.000 0.562 59 K N 0.571 121.004 120.400 0.054 0.000 2.174 59 K HA 0.394 4.714 4.320 -0.000 0.000 0.275 59 K C -2.017 174.626 176.600 0.072 0.000 1.015 59 K CA -1.506 54.814 56.287 0.056 0.000 0.933 59 K CB 0.784 33.314 32.500 0.049 0.000 1.025 59 K HN 0.172 nan 8.250 nan 0.000 0.463 60 P HA 0.117 nan 4.420 nan 0.000 0.273 60 P C -1.301 176.056 177.300 0.095 0.000 1.250 60 P CA -0.400 62.750 63.100 0.083 0.000 0.793 60 P CB 0.743 32.483 31.700 0.067 0.000 1.011 61 A N 0.538 123.432 122.820 0.123 0.000 2.587 61 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 61 A C -1.188 176.446 177.584 0.083 0.000 1.087 61 A CA -0.632 51.482 52.037 0.127 0.000 0.692 61 A CB 0.963 20.153 19.000 0.318 0.000 1.291 61 A HN 0.398 nan 8.150 nan 0.000 0.407 62 I N 0.829 121.339 120.570 -0.099 0.000 2.441 62 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 62 I C -1.097 174.902 176.117 -0.197 0.000 0.994 62 I CA -0.381 60.771 61.300 -0.246 0.000 1.144 62 I CB 1.774 39.361 38.000 -0.687 0.000 1.314 62 I HN 0.675 nan 8.210 nan 0.000 0.445 63 F N 7.444 127.361 119.950 -0.055 0.000 2.444 63 F HA 0.625 5.152 4.527 -0.000 0.000 0.342 63 F C -0.439 175.355 175.800 -0.011 0.000 1.121 63 F CA -0.576 57.493 58.000 0.115 0.000 0.997 63 F CB 1.401 40.597 39.000 0.326 0.000 1.130 63 F HN 0.369 nan 8.300 nan 0.000 0.454 64 M N 6.624 126.012 119.600 -0.353 0.000 2.327 64 M HA 0.361 4.840 4.480 -0.000 0.000 0.298 64 M C -2.053 174.098 176.300 -0.248 0.000 1.065 64 M CA -0.466 54.722 55.300 -0.187 0.000 0.916 64 M CB 1.633 34.203 32.600 -0.051 0.000 1.630 64 M HN 0.718 nan 8.290 nan 0.000 0.442 65 D N 3.144 123.535 120.400 -0.014 0.000 2.419 65 D HA 0.704 5.344 4.640 -0.000 0.000 0.234 65 D C -1.325 175.026 176.300 0.085 0.000 1.014 65 D CA -0.493 53.574 54.000 0.111 0.000 0.919 65 D CB 1.843 42.905 40.800 0.438 0.000 1.366 65 D HN 0.627 nan 8.370 nan 0.000 0.490 66 c N -0.450 118.197 118.600 0.077 0.000 2.913 66 c HA 0.899 5.469 4.570 -0.000 0.000 0.322 66 c C 1.131 175.139 174.090 -0.137 0.000 1.292 66 c CA 0.018 56.338 56.329 -0.015 0.000 1.649 66 c CB 0.883 43.397 42.510 0.005 0.000 2.139 66 c HN 1.130 nan 8.230 nan 0.000 0.475 67 G N 0.412 108.973 108.800 -0.398 0.000 2.198 67 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 67 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 67 G C 0.297 175.151 174.900 -0.076 0.000 1.042 67 G CA 0.400 45.126 45.100 -0.624 0.000 0.791 67 G HN 0.635 nan 8.290 nan 0.000 0.502 68 F N 0.363 120.144 119.950 -0.281 0.000 2.095 68 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 68 F C 1.919 177.641 175.800 -0.130 0.000 1.104 68 F CA 1.683 59.541 58.000 -0.237 0.000 1.232 68 F CB -0.114 38.624 39.000 -0.437 0.000 0.987 68 F HN 0.467 nan 8.300 nan 0.000 0.475 69 H N -1.672 117.515 119.070 0.196 0.000 2.504 69 H HA 0.451 5.007 4.556 -0.000 0.000 0.322 69 H C 0.923 176.429 175.328 0.296 0.000 1.055 69 H CA -0.251 55.917 56.048 0.200 0.000 1.231 69 H CB 1.581 31.453 29.762 0.183 0.000 1.417 69 H HN 0.086 nan 8.280 nan 0.000 0.472 70 A N 3.922 127.020 122.820 0.464 0.000 1.908 70 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 70 A C 2.172 180.166 177.584 0.683 0.000 1.181 70 A CA 1.559 53.971 52.037 0.624 0.000 0.627 70 A CB -0.311 19.064 19.000 0.624 0.000 0.818 70 A HN 0.865 nan 8.150 nan 0.000 0.445 71 R N 0.135 120.838 120.500 0.338 0.000 2.307 71 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 71 R C -0.235 176.155 176.300 0.150 0.000 1.000 71 R CA 0.815 56.964 56.100 0.082 0.000 1.023 71 R CB -0.301 29.814 30.300 -0.307 0.000 0.908 71 R HN 0.483 nan 8.270 nan 0.000 0.473 72 E N 1.095 121.551 120.200 0.427 0.000 2.110 72 E HA -0.015 4.335 4.350 -0.000 0.000 0.300 72 E C -0.281 176.743 176.600 0.706 0.000 1.278 72 E CA -0.510 56.217 56.400 0.544 0.000 1.365 72 E CB 0.013 30.020 29.700 0.512 0.000 1.283 72 E HN 0.347 nan 8.360 nan 0.000 0.490 73 W N 0.455 121.898 121.300 0.238 0.000 2.364 73 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 73 W C 1.793 178.509 176.519 0.329 0.000 1.219 73 W CA 0.127 57.534 57.345 0.103 0.000 1.220 73 W CB -0.434 28.754 29.460 -0.453 0.000 1.127 73 W HN 0.426 nan 8.180 nan 0.000 0.556 74 I N 0.969 121.884 120.570 0.575 0.000 2.614 74 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 74 I C 2.591 179.018 176.117 0.516 0.000 1.189 74 I CA 1.881 63.540 61.300 0.598 0.000 1.462 74 I CB -0.731 37.544 38.000 0.458 0.000 1.092 74 I HN -0.070 nan 8.210 nan 0.000 0.442 75 S N -0.147 115.848 115.700 0.491 0.000 2.345 75 S HA -0.258 4.212 4.470 -0.000 0.000 0.220 75 S C 2.055 176.852 174.600 0.328 0.000 1.031 75 S CA 1.513 59.929 58.200 0.360 0.000 0.996 75 S CB -1.000 62.327 63.200 0.211 0.000 0.882 75 S HN 0.573 nan 8.310 nan 0.000 0.445 76 H N 2.669 121.866 119.070 0.211 0.000 2.353 76 H HA 0.163 4.719 4.556 -0.000 0.000 0.298 76 H C 2.560 177.988 175.328 0.166 0.000 1.103 76 H CA 1.440 57.546 56.048 0.097 0.000 1.293 76 H CB -1.001 28.677 29.762 -0.140 0.000 1.372 76 H HN 0.601 nan 8.280 nan 0.000 0.501 77 A N 0.472 123.554 122.820 0.436 0.000 1.933 77 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 77 A C 2.190 179.989 177.584 0.359 0.000 1.175 77 A CA 1.531 53.786 52.037 0.365 0.000 0.628 77 A CB -0.956 18.307 19.000 0.439 0.000 0.814 77 A HN 0.430 nan 8.150 nan 0.000 0.444 78 F N 0.130 120.239 119.950 0.266 0.000 2.146 78 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 78 F C 2.419 178.399 175.800 0.299 0.000 1.096 78 F CA 1.236 59.390 58.000 0.257 0.000 1.275 78 F CB -0.725 38.375 39.000 0.166 0.000 1.008 78 F HN 0.287 nan 8.300 nan 0.000 0.480 79 c N 0.552 119.198 118.600 0.078 0.000 2.413 79 c HA -0.222 4.348 4.570 -0.000 0.000 0.277 79 c C 2.759 176.911 174.090 0.104 0.000 1.265 79 c CA 1.545 57.889 56.329 0.025 0.000 1.752 79 c CB -1.238 41.346 42.510 0.125 0.000 1.998 79 c HN 0.569 nan 8.230 nan 0.000 0.489 80 Q N -1.316 118.527 119.800 0.071 0.000 2.079 80 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 80 Q C 2.265 178.440 176.000 0.292 0.000 0.974 80 Q CA 1.517 57.306 55.803 -0.024 0.000 0.840 80 Q CB -0.301 28.182 28.738 -0.424 0.000 0.898 80 Q HN 0.832 nan 8.270 nan 0.000 0.430 81 W N 0.646 121.987 121.300 0.069 0.000 2.338 81 W HA -0.246 4.414 4.660 -0.000 0.000 0.304 81 W C 1.818 178.250 176.519 -0.146 0.000 1.212 81 W CA 1.260 58.605 57.345 -0.001 0.000 1.264 81 W CB -0.425 29.035 29.460 -0.001 0.000 1.142 81 W HN 0.173 nan 8.180 nan 0.000 0.512 82 F N 1.046 120.875 119.950 -0.203 0.000 2.126 82 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 82 F C 2.196 177.895 175.800 -0.167 0.000 1.096 82 F CA 2.563 60.392 58.000 -0.286 0.000 1.255 82 F CB -0.819 37.878 39.000 -0.505 0.000 0.997 82 F HN -0.312 nan 8.300 nan 0.000 0.479 83 V N 1.166 121.121 119.914 0.067 0.000 2.343 83 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 83 V C 2.570 178.595 176.094 -0.114 0.000 1.051 83 V CA 2.335 64.666 62.300 0.052 0.000 1.036 83 V CB -0.863 31.185 31.823 0.376 0.000 0.654 83 V HN 0.377 nan 8.190 nan 0.000 0.451 84 R N -0.066 120.343 120.500 -0.151 0.000 2.092 84 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 84 R C 2.236 178.254 176.300 -0.470 0.000 1.119 84 R CA 1.432 57.290 56.100 -0.403 0.000 0.970 84 R CB -0.143 29.533 30.300 -1.040 0.000 0.864 84 R HN 0.436 nan 8.270 nan 0.000 0.440 85 E N 0.532 120.416 120.200 -0.527 0.000 2.150 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 85 E C 1.848 178.241 176.600 -0.345 0.000 0.985 85 E CA 1.227 57.375 56.400 -0.420 0.000 0.814 85 E CB -0.238 29.265 29.700 -0.330 0.000 0.752 85 E HN 0.483 nan 8.360 nan 0.000 0.466 86 A N 1.134 123.687 122.820 -0.445 0.000 1.902 86 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 86 A C 2.505 180.011 177.584 -0.129 0.000 1.181 86 A CA 1.998 53.839 52.037 -0.327 0.000 0.623 86 A CB -0.701 18.058 19.000 -0.401 0.000 0.818 86 A HN 0.225 nan 8.150 nan 0.000 0.443 87 V N -2.609 117.220 119.914 -0.142 0.000 2.591 87 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 87 V C 2.125 178.203 176.094 -0.027 0.000 1.053 87 V CA 1.555 63.819 62.300 -0.058 0.000 1.068 87 V CB -0.727 31.046 31.823 -0.082 0.000 0.689 87 V HN 0.400 nan 8.190 nan 0.000 0.462 88 L N 1.476 122.627 121.223 -0.120 0.000 2.291 88 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 88 L C 2.524 179.345 176.870 -0.082 0.000 1.120 88 L CA 1.805 56.557 54.840 -0.146 0.000 0.799 88 L CB -0.396 41.520 42.059 -0.238 0.000 0.925 88 L HN 0.696 nan 8.230 nan 0.000 0.446 89 T N -5.801 108.758 114.554 0.009 0.000 2.958 89 T HA 0.011 4.361 4.350 -0.000 0.000 0.256 89 T C 0.380 175.170 174.700 0.149 0.000 0.983 89 T CA -0.302 61.842 62.100 0.073 0.000 0.924 89 T CB -0.262 68.592 68.868 -0.025 0.000 1.136 89 T HN 0.031 nan 8.240 nan 0.000 0.506 90 Y N 2.862 123.185 120.300 0.037 0.000 2.544 90 Y HA 0.404 4.954 4.550 -0.000 0.000 0.330 90 Y C 1.459 177.319 175.900 -0.067 0.000 1.136 90 Y CA 0.854 58.942 58.100 -0.020 0.000 1.417 90 Y CB -0.019 38.416 38.460 -0.043 0.000 1.229 90 Y HN 0.467 nan 8.280 nan 0.000 0.532 91 G N 3.747 111.943 108.800 -1.008 0.000 2.176 91 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.253 91 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.253 91 G C 0.293 174.751 174.900 -0.736 0.000 0.979 91 G CA 0.727 45.294 45.100 -0.888 0.000 0.641 91 G HN 0.724 nan 8.290 nan 0.000 0.530 92 Y N -0.054 120.093 120.300 -0.255 0.000 2.673 92 Y HA 0.420 4.970 4.550 -0.000 0.000 0.278 92 Y C 1.426 177.230 175.900 -0.160 0.000 1.127 92 Y CA 0.483 58.482 58.100 -0.169 0.000 1.261 92 Y CB 0.473 38.860 38.460 -0.122 0.000 1.412 92 Y HN 0.296 nan 8.280 nan 0.000 0.496 93 E N 1.110 121.305 120.200 -0.007 0.000 2.231 93 E HA 0.143 4.493 4.350 -0.000 0.000 0.277 93 E C 0.755 177.252 176.600 -0.170 0.000 0.999 93 E CA 0.412 56.771 56.400 -0.069 0.000 0.827 93 E CB 1.607 31.284 29.700 -0.040 0.000 1.101 93 E HN 0.291 nan 8.360 nan 0.000 0.393 94 S N 4.486 120.059 115.700 -0.211 0.000 2.359 94 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 94 S C 1.603 175.972 174.600 -0.385 0.000 1.035 94 S CA 1.054 59.071 58.200 -0.304 0.000 1.018 94 S CB -0.442 62.538 63.200 -0.367 0.000 0.876 94 S HN 0.639 nan 8.310 nan 0.000 0.448 95 H N 0.640 119.512 119.070 -0.331 0.000 2.270 95 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 95 H C 2.266 176.893 175.328 -1.170 0.000 1.077 95 H CA 1.937 57.574 56.048 -0.685 0.000 1.294 95 H CB -0.655 28.743 29.762 -0.607 0.000 1.371 95 H HN 0.459 nan 8.280 nan 0.000 0.491 96 M N 0.849 120.067 119.600 -0.637 0.000 2.202 96 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 96 M C 2.033 178.284 176.300 -0.081 0.000 1.063 96 M CA 1.480 56.550 55.300 -0.383 0.000 1.097 96 M CB -0.471 32.062 32.600 -0.111 0.000 1.382 96 M HN 0.075 nan 8.290 nan 0.000 0.413 97 T N -0.142 114.322 114.554 -0.150 0.000 2.737 97 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 97 T C 1.686 176.421 174.700 0.058 0.000 1.038 97 T CA 1.685 63.716 62.100 -0.115 0.000 1.144 97 T CB -0.311 68.336 68.868 -0.369 0.000 0.866 97 T HN 0.591 nan 8.240 nan 0.000 0.434 98 E N 0.464 120.642 120.200 -0.035 0.000 2.085 98 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 98 E C 1.885 178.664 176.600 0.299 0.000 0.994 98 E CA 1.097 57.551 56.400 0.089 0.000 0.801 98 E CB -0.269 29.461 29.700 0.051 0.000 0.743 98 E HN 0.625 nan 8.360 nan 0.000 0.453 99 F N 0.614 120.657 119.950 0.155 0.000 2.065 99 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 99 F C 2.344 178.253 175.800 0.181 0.000 1.112 99 F CA 0.548 58.658 58.000 0.184 0.000 1.212 99 F CB -0.160 38.975 39.000 0.224 0.000 0.975 99 F HN 0.094 nan 8.300 nan 0.000 0.476 100 L N -0.410 121.054 121.223 0.402 0.000 2.418 100 L HA -0.098 4.242 4.340 -0.000 0.000 0.218 100 L C 1.717 178.679 176.870 0.154 0.000 1.125 100 L CA 0.214 55.192 54.840 0.230 0.000 0.835 100 L CB -0.594 41.520 42.059 0.091 0.000 0.953 100 L HN 0.151 nan 8.230 nan 0.000 0.454 101 N N 0.090 118.926 118.700 0.227 0.000 2.171 101 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 101 N C 1.875 177.455 175.510 0.116 0.000 1.021 101 N CA 0.955 54.101 53.050 0.161 0.000 0.854 101 N CB 0.040 38.625 38.487 0.163 0.000 0.994 101 N HN 0.104 nan 8.380 nan 0.000 0.426 102 K N 0.587 121.071 120.400 0.140 0.000 2.128 102 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 102 K C 0.418 177.077 176.600 0.098 0.000 1.050 102 K CA 0.483 56.836 56.287 0.109 0.000 0.966 102 K CB -0.022 32.549 32.500 0.118 0.000 0.759 102 K HN 0.196 nan 8.250 nan 0.000 0.454 103 L N -1.158 120.140 121.223 0.125 0.000 2.279 103 L HA 0.603 4.942 4.340 -0.000 0.000 0.262 103 L C -0.653 176.275 176.870 0.097 0.000 1.019 103 L CA -0.980 53.920 54.840 0.101 0.000 0.823 103 L CB 0.925 43.042 42.059 0.098 0.000 1.358 103 L HN -0.262 nan 8.230 nan 0.000 0.432 104 D N 0.227 120.652 120.400 0.041 0.000 2.181 104 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 104 D C -1.421 174.888 176.300 0.015 0.000 1.020 104 D CA 0.256 54.241 54.000 -0.025 0.000 0.891 104 D CB 2.111 42.778 40.800 -0.221 0.000 1.187 104 D HN 0.484 nan 8.370 nan 0.000 0.443 105 F N 1.847 121.767 119.950 -0.049 0.000 2.347 105 F HA 0.241 4.768 4.527 -0.000 0.000 0.366 105 F C -0.431 175.337 175.800 -0.053 0.000 1.107 105 F CA -0.742 57.275 58.000 0.029 0.000 1.058 105 F CB 0.490 39.619 39.000 0.215 0.000 1.236 105 F HN 0.222 nan 8.300 nan 0.000 0.456 106 Y N 4.395 124.739 120.300 0.073 0.000 2.436 106 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 106 Y C -0.124 175.653 175.900 -0.205 0.000 1.049 106 Y CA -0.389 57.698 58.100 -0.021 0.000 1.294 106 Y CB 0.776 39.254 38.460 0.030 0.000 1.179 106 Y HN 0.125 nan 8.280 nan 0.000 0.520 107 V N 6.615 126.567 119.914 0.064 0.000 2.376 107 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 107 V C -0.441 175.652 176.094 -0.003 0.000 1.015 107 V CA -0.895 61.413 62.300 0.014 0.000 0.834 107 V CB 1.613 33.544 31.823 0.180 0.000 1.001 107 V HN 0.613 nan 8.190 nan 0.000 0.428 108 L N 8.192 129.353 121.223 -0.104 0.000 2.287 108 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 108 L C -1.544 175.400 176.870 0.123 0.000 1.055 108 L CA -1.853 53.009 54.840 0.036 0.000 0.863 108 L CB 2.165 44.258 42.059 0.057 0.000 1.245 108 L HN 0.423 nan 8.230 nan 0.000 0.432 109 P HA -0.098 nan 4.420 nan 0.000 0.216 109 P C -0.428 176.969 177.300 0.162 0.000 1.153 109 P CA 0.929 64.172 63.100 0.239 0.000 0.848 109 P CB 0.262 32.199 31.700 0.394 0.000 0.787 110 V N 0.347 120.372 119.914 0.184 0.000 2.577 110 V HA 0.121 4.241 4.120 -0.000 0.000 0.294 110 V C 0.828 176.913 176.094 -0.016 0.000 1.052 110 V CA -0.463 61.856 62.300 0.031 0.000 0.891 110 V CB 1.969 33.817 31.823 0.042 0.000 1.017 110 V HN -0.043 nan 8.190 nan 0.000 0.436 111 L N 3.400 124.617 121.223 -0.010 0.000 2.049 111 L HA 0.218 4.558 4.340 -0.000 0.000 0.203 111 L C 1.239 178.043 176.870 -0.111 0.000 1.074 111 L CA 1.898 56.717 54.840 -0.035 0.000 0.749 111 L CB -0.129 41.907 42.059 -0.039 0.000 0.907 111 L HN 0.828 nan 8.230 nan 0.000 0.439 112 N N 1.087 119.739 118.700 -0.081 0.000 3.188 112 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 112 N C 1.089 176.610 175.510 0.019 0.000 1.213 112 N CA 0.084 53.123 53.050 -0.018 0.000 1.138 112 N CB -0.274 38.254 38.487 0.068 0.000 1.417 112 N HN 0.307 nan 8.380 nan 0.000 0.526 113 I N 0.113 120.588 120.570 -0.158 0.000 2.252 113 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 113 I C 1.262 177.305 176.117 -0.122 0.000 1.102 113 I CA 0.822 61.908 61.300 -0.358 0.000 1.385 113 I CB 0.041 37.538 38.000 -0.839 0.000 1.064 113 I HN 0.265 nan 8.210 nan 0.000 0.414 114 D N 1.025 121.400 120.400 -0.042 0.000 2.123 114 D HA -0.152 4.487 4.640 -0.000 0.000 0.196 114 D C 2.212 178.603 176.300 0.151 0.000 0.992 114 D CA 1.646 55.678 54.000 0.052 0.000 0.833 114 D CB -0.649 40.196 40.800 0.076 0.000 0.954 114 D HN 0.400 nan 8.370 nan 0.000 0.455 115 G N -0.529 108.413 108.800 0.236 0.000 2.408 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 115 G C 1.588 176.795 174.900 0.511 0.000 1.150 115 G CA 0.484 45.842 45.100 0.431 0.000 0.776 115 G HN 0.250 nan 8.290 nan 0.000 0.542 116 Y N 1.403 121.890 120.300 0.310 0.000 2.145 116 Y HA -0.060 4.490 4.550 -0.000 0.000 0.286 116 Y C 2.600 178.715 175.900 0.357 0.000 1.145 116 Y CA 1.075 59.377 58.100 0.336 0.000 1.148 116 Y CB -0.279 38.313 38.460 0.221 0.000 0.981 116 Y HN 0.185 nan 8.280 nan 0.000 0.507 117 I N -1.242 119.459 120.570 0.218 0.000 2.208 117 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 117 I C 2.038 178.278 176.117 0.204 0.000 1.097 117 I CA 1.764 63.147 61.300 0.139 0.000 1.363 117 I CB -0.609 37.476 38.000 0.141 0.000 1.051 117 I HN 0.204 nan 8.210 nan 0.000 0.413 118 Y N 1.762 122.119 120.300 0.096 0.000 2.293 118 Y HA -0.266 4.284 4.550 -0.000 0.000 0.291 118 Y C 2.909 178.884 175.900 0.125 0.000 1.137 118 Y CA 1.926 60.041 58.100 0.026 0.000 1.202 118 Y CB -0.420 37.927 38.460 -0.189 0.000 0.990 118 Y HN 0.310 nan 8.280 nan 0.000 0.537 119 T N -4.174 110.580 114.554 0.333 0.000 3.035 119 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 119 T C 1.517 176.361 174.700 0.240 0.000 1.109 119 T CA 1.068 63.358 62.100 0.315 0.000 1.119 119 T CB -0.639 68.555 68.868 0.544 0.000 0.900 119 T HN 0.427 nan 8.240 nan 0.000 0.503 120 W N 2.140 123.468 121.300 0.048 0.000 2.539 120 W HA 0.146 4.806 4.660 -0.000 0.000 0.281 120 W C 2.879 179.377 176.519 -0.035 0.000 1.220 120 W CA 1.132 58.484 57.345 0.011 0.000 1.332 120 W CB -0.168 29.183 29.460 -0.181 0.000 1.095 120 W HN 0.433 nan 8.180 nan 0.000 0.571 121 T N -3.650 110.965 114.554 0.101 0.000 3.040 121 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 121 T C 1.517 176.120 174.700 -0.163 0.000 1.064 121 T CA 0.684 62.775 62.100 -0.015 0.000 1.110 121 T CB 0.215 69.063 68.868 -0.033 0.000 0.921 121 T HN -0.219 nan 8.240 nan 0.000 0.480 122 K N 0.533 120.728 120.400 -0.342 0.000 2.641 122 K HA 0.303 4.623 4.320 -0.000 0.000 0.222 122 K C -0.140 176.284 176.600 -0.293 0.000 1.474 122 K CA 0.015 56.031 56.287 -0.451 0.000 0.873 122 K CB -0.314 31.578 32.500 -1.013 0.000 1.817 122 K HN 0.180 nan 8.250 nan 0.000 0.419 123 N N 1.930 120.449 118.700 -0.301 0.000 2.569 123 N HA 0.108 4.848 4.740 -0.000 0.000 0.254 123 N C 0.479 176.046 175.510 0.094 0.000 1.004 123 N CA 0.042 53.097 53.050 0.007 0.000 0.904 123 N CB 1.469 40.114 38.487 0.263 0.000 1.165 123 N HN -0.045 nan 8.380 nan 0.000 0.513 124 R N 3.210 123.699 120.500 -0.018 0.000 2.200 124 R HA 0.088 4.428 4.340 -0.000 0.000 0.234 124 R C 0.985 177.232 176.300 -0.088 0.000 1.127 124 R CA 1.574 57.600 56.100 -0.123 0.000 0.989 124 R CB 0.013 30.152 30.300 -0.267 0.000 0.869 124 R HN 0.530 nan 8.270 nan 0.000 0.459 125 M N -0.578 119.030 119.600 0.014 0.000 2.453 125 M HA 0.080 4.559 4.480 -0.000 0.000 0.239 125 M C -0.283 176.041 176.300 0.040 0.000 1.151 125 M CA -0.401 54.888 55.300 -0.019 0.000 0.989 125 M CB -0.672 31.928 32.600 0.001 0.000 1.548 125 M HN 0.183 nan 8.290 nan 0.000 0.479 126 W N 1.860 123.183 121.300 0.038 0.000 2.158 126 W HA -0.004 4.656 4.660 -0.000 0.000 0.339 126 W C 1.058 177.611 176.519 0.057 0.000 1.294 126 W CA 0.698 58.103 57.345 0.100 0.000 1.231 126 W CB 0.800 30.422 29.460 0.269 0.000 1.143 126 W HN 0.313 nan 8.180 nan 0.000 0.571 127 R N 2.622 122.674 120.500 -0.747 0.000 2.302 127 R HA 0.096 4.436 4.340 -0.000 0.000 0.187 127 R C 0.502 176.660 176.300 -0.238 0.000 0.904 127 R CA 0.104 55.961 56.100 -0.406 0.000 1.105 127 R CB 0.206 30.211 30.300 -0.491 0.000 1.239 127 R HN 0.316 nan 8.270 nan 0.000 0.620 128 K N 0.999 121.059 120.400 -0.566 0.000 2.273 128 K HA 0.115 4.435 4.320 -0.000 0.000 0.240 128 K C 0.352 177.124 176.600 0.287 0.000 1.056 128 K CA 0.232 56.470 56.287 -0.082 0.000 0.910 128 K CB 0.540 32.961 32.500 -0.130 0.000 1.196 128 K HN 0.191 nan 8.250 nan 0.000 0.509 129 T N -0.935 113.761 114.554 0.236 0.000 2.681 129 T HA 0.126 4.476 4.350 -0.000 0.000 0.333 129 T C 0.799 175.662 174.700 0.272 0.000 1.049 129 T CA -0.327 61.902 62.100 0.215 0.000 1.002 129 T CB 0.434 69.341 68.868 0.065 0.000 1.161 129 T HN 0.368 nan 8.240 nan 0.000 0.519 130 R N 0.356 120.881 120.500 0.041 0.000 2.629 130 R HA 0.257 4.597 4.340 -0.000 0.000 0.386 130 R C 0.581 176.619 176.300 -0.438 0.000 1.071 130 R CA -0.211 55.798 56.100 -0.150 0.000 1.104 130 R CB -0.121 30.063 30.300 -0.193 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.363 115.690 115.700 -0.623 0.000 2.603 131 S HA 0.211 4.681 4.470 -0.000 0.000 0.268 131 S C 0.693 174.820 174.600 -0.787 0.000 1.317 131 S CA -0.469 56.873 58.200 -1.431 0.000 1.012 131 S CB 1.207 63.902 63.200 -0.842 0.000 0.926 131 S HN 0.247 nan 8.310 nan 0.000 0.539 132 T N 0.869 114.967 114.554 -0.761 0.000 2.899 132 T HA 0.382 4.732 4.350 -0.000 0.000 0.295 132 T C -0.388 174.240 174.700 -0.121 0.000 1.033 132 T CA -0.864 61.091 62.100 -0.241 0.000 1.084 132 T CB 0.017 68.865 68.868 -0.033 0.000 0.979 132 T HN 0.670 nan 8.240 nan 0.000 0.532 133 N N 0.615 119.278 118.700 -0.062 0.000 2.314 133 N HA 0.487 5.227 4.740 -0.000 0.000 0.294 133 N C -0.562 174.939 175.510 -0.015 0.000 1.029 133 N CA -0.571 52.464 53.050 -0.025 0.000 0.845 133 N CB 1.983 40.426 38.487 -0.073 0.000 1.321 133 N HN 0.980 nan 8.380 nan 0.000 0.481 134 A N 0.684 123.511 122.820 0.011 0.000 2.545 134 A HA 0.428 4.747 4.320 -0.000 0.000 0.253 134 A C 1.293 178.876 177.584 -0.002 0.000 1.074 134 A CA 0.830 52.875 52.037 0.013 0.000 0.760 134 A CB -0.778 18.238 19.000 0.027 0.000 1.005 134 A HN 0.973 nan 8.150 nan 0.000 0.506 135 G N 1.496 110.295 108.800 -0.003 0.000 2.176 135 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.252 135 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.252 135 G C 0.291 175.179 174.900 -0.021 0.000 1.024 135 G CA 0.876 45.972 45.100 -0.007 0.000 0.755 135 G HN 2.044 nan 8.290 nan 0.000 0.507 136 T N -2.052 112.485 114.554 -0.029 0.000 2.889 136 T HA 0.592 4.942 4.350 -0.000 0.000 0.315 136 T C 1.434 176.113 174.700 -0.034 0.000 1.291 136 T CA 1.045 63.121 62.100 -0.039 0.000 1.028 136 T CB 0.998 69.824 68.868 -0.071 0.000 1.235 136 T HN 0.906 nan 8.240 nan 0.000 0.491 137 T N -0.186 114.352 114.554 -0.027 0.000 3.085 137 T HA 0.135 4.485 4.350 -0.000 0.000 0.263 137 T C 1.099 175.785 174.700 -0.023 0.000 1.127 137 T CA 0.157 62.245 62.100 -0.019 0.000 1.103 137 T CB -0.762 68.101 68.868 -0.008 0.000 0.921 137 T HN 0.583 nan 8.240 nan 0.000 0.510 138 c N 2.825 121.404 118.600 -0.034 0.000 2.637 138 c HA 0.466 5.036 4.570 -0.000 0.000 0.418 138 c C 0.591 174.667 174.090 -0.024 0.000 1.319 138 c CA -1.130 55.186 56.329 -0.022 0.000 1.949 138 c CB -0.946 41.528 42.510 -0.059 0.000 2.639 138 c HN 0.475 nan 8.230 nan 0.000 0.594 139 I N 3.045 123.644 120.570 0.048 0.000 2.412 139 I HA 0.653 4.822 4.170 -0.000 0.000 0.296 139 I C 0.637 176.865 176.117 0.185 0.000 0.987 139 I CA 0.752 62.076 61.300 0.040 0.000 1.180 139 I CB 0.609 38.572 38.000 -0.061 0.000 1.340 139 I HN 1.022 nan 8.210 nan 0.000 0.455 140 G N 4.300 113.159 108.800 0.099 0.000 2.675 140 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 140 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 140 G C -0.719 174.311 174.900 0.217 0.000 1.215 140 G CA -0.961 44.247 45.100 0.181 0.000 0.777 140 G HN 0.635 nan 8.290 nan 0.000 0.638 141 T N 1.188 115.848 114.554 0.176 0.000 2.887 141 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 141 T C -0.512 174.252 174.700 0.107 0.000 1.021 141 T CA -0.414 61.789 62.100 0.173 0.000 1.000 141 T CB 1.864 70.759 68.868 0.045 0.000 1.034 141 T HN 0.727 nan 8.240 nan 0.000 0.467 142 D N 3.478 123.940 120.400 0.104 0.000 2.338 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 142 D C -1.164 175.253 176.300 0.194 0.000 1.237 142 D CA -2.142 51.956 54.000 0.163 0.000 0.883 142 D CB 1.359 42.255 40.800 0.160 0.000 1.087 142 D HN 0.105 nan 8.370 nan 0.000 0.485 143 P HA -0.126 nan 4.420 nan 0.000 0.220 143 P C 0.720 178.279 177.300 0.431 0.000 1.148 143 P CA 0.649 63.829 63.100 0.133 0.000 0.803 143 P CB 0.375 31.986 31.700 -0.149 0.000 0.782 144 N N -0.267 118.757 118.700 0.540 0.000 2.362 144 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 144 N C 0.840 176.599 175.510 0.415 0.000 1.166 144 N CA 0.110 53.513 53.050 0.588 0.000 0.831 144 N CB -0.242 38.548 38.487 0.505 0.000 1.008 144 N HN -0.118 nan 8.380 nan 0.000 0.472 145 R N -0.864 119.847 120.500 0.351 0.000 2.572 145 R HA 0.229 4.569 4.340 -0.000 0.000 0.370 145 R C 0.271 176.757 176.300 0.310 0.000 1.005 145 R CA -0.076 56.171 56.100 0.245 0.000 1.146 145 R CB -0.329 30.037 30.300 0.111 0.000 1.390 145 R HN 0.251 nan 8.270 nan 0.000 0.553 146 N N 0.026 118.927 118.700 0.336 0.000 2.187 146 N HA 0.130 4.870 4.740 -0.000 0.000 0.212 146 N C -0.733 174.702 175.510 -0.124 0.000 1.152 146 N CA -0.030 53.106 53.050 0.143 0.000 0.872 146 N CB 0.476 38.917 38.487 -0.077 0.000 1.025 146 N HN -0.112 nan 8.380 nan 0.000 0.514 147 F N 0.565 120.566 119.950 0.085 0.000 2.403 147 F HA 0.195 4.722 4.527 -0.000 0.000 0.326 147 F C 0.947 176.747 175.800 -0.000 0.000 1.081 147 F CA -0.924 57.015 58.000 -0.101 0.000 1.041 147 F CB 0.884 39.840 39.000 -0.074 0.000 1.234 147 F HN -0.136 nan 8.300 nan 0.000 0.503 148 D N 1.848 122.259 120.400 0.018 0.000 2.801 148 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 148 D C -0.835 175.640 176.300 0.291 0.000 1.128 148 D CA 0.212 54.286 54.000 0.122 0.000 1.003 148 D CB -0.458 40.380 40.800 0.062 0.000 1.110 148 D HN 0.521 nan 8.370 nan 0.000 0.477 149 A N 0.684 123.635 122.820 0.218 0.000 2.409 149 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 149 A C 1.054 178.372 177.584 -0.442 0.000 1.273 149 A CA -0.357 51.639 52.037 -0.068 0.000 0.774 149 A CB 0.690 19.801 19.000 0.184 0.000 1.144 149 A HN 0.400 nan 8.150 nan 0.000 0.472 150 G N 1.355 109.755 108.800 -0.667 0.000 2.422 150 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.301 150 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.301 150 G C 0.272 175.109 174.900 -0.104 0.000 0.981 150 G CA 0.704 45.542 45.100 -0.437 0.000 0.994 150 G HN 1.590 nan 8.290 nan 0.000 0.514 151 W N -0.859 120.354 121.300 -0.145 0.000 2.476 151 W HA 0.250 4.910 4.660 -0.000 0.000 0.338 151 W C 1.302 177.788 176.519 -0.055 0.000 1.328 151 W CA 0.551 57.851 57.345 -0.075 0.000 1.300 151 W CB -0.186 29.229 29.460 -0.074 0.000 1.252 151 W HN 0.971 nan 8.180 nan 0.000 0.568 152 c N 4.736 122.835 118.600 -0.836 0.000 4.326 152 c HA -0.329 4.241 4.570 -0.000 0.000 0.284 152 c C 2.181 176.004 174.090 -0.444 0.000 1.419 152 c CA 2.189 57.989 56.329 -0.883 0.000 1.920 152 c CB -2.516 39.003 42.510 -1.652 0.000 1.306 152 c HN 0.943 nan 8.230 nan 0.000 0.786 153 T N -3.976 110.426 114.554 -0.255 0.000 3.023 153 T HA 0.268 4.618 4.350 -0.000 0.000 0.266 153 T C 0.640 175.281 174.700 -0.098 0.000 1.093 153 T CA 1.626 63.642 62.100 -0.140 0.000 1.129 153 T CB 0.252 69.079 68.868 -0.069 0.000 0.899 153 T HN 0.937 nan 8.240 nan 0.000 0.491 154 T N -1.083 113.416 114.554 -0.091 0.000 2.942 154 T HA 0.481 4.831 4.350 -0.000 0.000 0.327 154 T C 0.463 175.140 174.700 -0.038 0.000 1.360 154 T CA 0.333 62.397 62.100 -0.059 0.000 1.055 154 T CB 0.949 69.776 68.868 -0.067 0.000 1.261 154 T HN 0.848 nan 8.240 nan 0.000 0.485 155 G N 1.309 110.111 108.800 0.004 0.000 2.168 155 G HA2 0.167 4.127 3.960 -0.000 0.000 0.257 155 G HA3 0.167 4.127 3.960 -0.000 0.000 0.257 155 G C 0.183 175.091 174.900 0.013 0.000 0.997 155 G CA 0.373 45.501 45.100 0.047 0.000 0.708 155 G HN 1.432 nan 8.290 nan 0.000 0.520 156 A N -1.163 121.638 122.820 -0.032 0.000 2.498 156 A HA 0.909 5.229 4.320 -0.000 0.000 0.298 156 A C -0.034 177.519 177.584 -0.052 0.000 1.075 156 A CA 0.558 52.562 52.037 -0.054 0.000 0.714 156 A CB 1.708 20.627 19.000 -0.136 0.000 1.299 156 A HN 1.537 nan 8.150 nan 0.000 0.407 157 S N -0.451 115.246 115.700 -0.006 0.000 2.565 157 S HA 0.505 4.975 4.470 -0.000 0.000 0.290 157 S C 1.102 175.765 174.600 0.106 0.000 1.150 157 S CA 0.302 58.525 58.200 0.038 0.000 1.058 157 S CB 0.845 64.083 63.200 0.064 0.000 1.032 157 S HN 1.295 nan 8.310 nan 0.000 0.510 158 T N 0.082 114.693 114.554 0.094 0.000 3.107 158 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 158 T C 0.115 174.943 174.700 0.214 0.000 1.096 158 T CA -0.205 62.002 62.100 0.177 0.000 1.012 158 T CB -0.155 68.750 68.868 0.062 0.000 0.977 158 T HN 0.494 nan 8.240 nan 0.000 0.527 159 D N 2.744 123.204 120.400 0.102 0.000 2.317 159 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 159 D C -1.612 174.494 176.300 -0.323 0.000 1.112 159 D CA -2.491 51.458 54.000 -0.086 0.000 0.840 159 D CB 2.256 43.026 40.800 -0.050 0.000 1.078 159 D HN -0.004 nan 8.370 nan 0.000 0.486 160 P HA -0.044 nan 4.420 nan 0.000 0.230 160 P C 1.065 178.127 177.300 -0.396 0.000 1.158 160 P CA 0.379 62.807 63.100 -1.119 0.000 0.769 160 P CB 0.131 31.259 31.700 -0.954 0.000 0.807 161 c N -0.589 117.874 118.600 -0.228 0.000 2.576 161 c HA 0.142 4.712 4.570 -0.000 0.000 0.267 161 c C 0.801 174.850 174.090 -0.069 0.000 1.364 161 c CA -0.014 56.253 56.329 -0.103 0.000 1.723 161 c CB -1.481 40.986 42.510 -0.072 0.000 1.778 161 c HN 0.199 nan 8.230 nan 0.000 0.572 162 D N 0.510 120.872 120.400 -0.065 0.000 2.229 162 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 162 D C 0.939 177.219 176.300 -0.033 0.000 1.027 162 D CA -0.331 53.648 54.000 -0.033 0.000 0.923 162 D CB 0.584 41.383 40.800 -0.003 0.000 1.174 162 D HN 0.252 nan 8.370 nan 0.000 0.443 163 E N -0.176 119.977 120.200 -0.078 0.000 2.265 163 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 163 E C 0.844 177.400 176.600 -0.073 0.000 0.996 163 E CA 1.051 57.367 56.400 -0.139 0.000 0.832 163 E CB 0.114 29.716 29.700 -0.163 0.000 0.756 163 E HN 0.491 nan 8.360 nan 0.000 0.491 164 T N -2.224 112.328 114.554 -0.004 0.000 3.215 164 T HA 0.025 4.374 4.350 -0.000 0.000 0.271 164 T C 0.142 174.892 174.700 0.084 0.000 1.012 164 T CA -0.622 61.498 62.100 0.033 0.000 0.899 164 T CB -0.489 68.389 68.868 0.016 0.000 1.089 164 T HN -0.009 nan 8.240 nan 0.000 0.552 165 Y N 2.446 122.732 120.300 -0.023 0.000 2.805 165 Y HA 0.156 4.706 4.550 -0.000 0.000 0.331 165 Y C 1.541 177.462 175.900 0.034 0.000 1.241 165 Y CA -1.362 56.734 58.100 -0.007 0.000 1.546 165 Y CB 0.260 38.717 38.460 -0.004 0.000 1.248 165 Y HN 0.532 nan 8.280 nan 0.000 0.559 166 c N 4.228 122.565 118.600 -0.439 0.000 2.618 166 c HA 0.670 5.240 4.570 -0.000 0.000 0.264 166 c C 1.076 174.991 174.090 -0.291 0.000 1.334 166 c CA 0.026 56.169 56.329 -0.310 0.000 1.731 166 c CB -1.514 40.744 42.510 -0.420 0.000 1.852 166 c HN 1.442 nan 8.230 nan 0.000 0.566 167 G N 1.028 109.118 108.800 -1.183 0.000 2.712 167 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.683 167 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.683 167 G C 0.486 175.320 174.900 -0.110 0.000 1.320 167 G CA 0.264 44.954 45.100 -0.683 0.000 0.847 167 G HN 1.158 nan 8.290 nan 0.000 0.553 168 S N -0.627 115.105 115.700 0.054 0.000 2.453 168 S HA 0.555 5.024 4.470 -0.000 0.000 0.231 168 S C 1.125 175.745 174.600 0.033 0.000 1.005 168 S CA 1.838 60.122 58.200 0.140 0.000 0.949 168 S CB 0.098 63.348 63.200 0.083 0.000 0.774 168 S HN 2.515 nan 8.310 nan 0.000 0.510 169 A N 0.047 122.705 122.820 -0.271 0.000 2.567 169 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 169 A C -0.558 176.314 177.584 -1.187 0.000 1.048 169 A CA -0.572 50.878 52.037 -0.978 0.000 0.661 169 A CB 0.028 18.694 19.000 -0.556 0.000 1.288 169 A HN 1.031 nan 8.150 nan 0.000 0.424 170 A N 0.458 122.230 122.820 -1.747 0.000 2.565 170 A HA 0.467 4.787 4.320 -0.000 0.000 0.237 170 A C 0.706 177.884 177.584 -0.677 0.000 1.053 170 A CA 1.253 52.598 52.037 -1.153 0.000 0.755 170 A CB -0.764 17.713 19.000 -0.872 0.000 0.980 170 A HN 1.537 nan 8.150 nan 0.000 0.506 171 E N 0.770 120.608 120.200 -0.602 0.000 2.791 171 E HA -0.262 4.088 4.350 -0.000 0.000 0.271 171 E C 1.190 177.570 176.600 -0.367 0.000 1.044 171 E CA 0.730 56.814 56.400 -0.527 0.000 0.814 171 E CB -2.133 27.268 29.700 -0.499 0.000 1.400 171 E HN 1.070 nan 8.360 nan 0.000 0.423 172 S N -0.560 114.941 115.700 -0.332 0.000 2.423 172 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 172 S C 0.829 175.337 174.600 -0.153 0.000 1.014 172 S CA 0.643 58.713 58.200 -0.216 0.000 0.965 172 S CB 0.216 63.310 63.200 -0.178 0.000 0.785 172 S HN 0.194 nan 8.310 nan 0.000 0.495 173 E N 1.552 121.643 120.200 -0.180 0.000 2.301 173 E HA 0.304 4.654 4.350 -0.000 0.000 0.275 173 E C 0.536 177.060 176.600 -0.127 0.000 1.030 173 E CA -0.279 56.046 56.400 -0.124 0.000 0.852 173 E CB 0.987 30.607 29.700 -0.134 0.000 1.060 173 E HN 0.336 nan 8.360 nan 0.000 0.401 174 K N 1.687 122.055 120.400 -0.054 0.000 2.103 174 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 174 K C 1.468 178.016 176.600 -0.085 0.000 1.048 174 K CA 1.534 57.789 56.287 -0.054 0.000 0.930 174 K CB 0.135 32.633 32.500 -0.002 0.000 0.716 174 K HN 0.334 nan 8.250 nan 0.000 0.444 175 E N -0.347 119.799 120.200 -0.091 0.000 2.072 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 175 E C 2.101 178.614 176.600 -0.145 0.000 0.985 175 E CA 1.876 58.212 56.400 -0.106 0.000 0.801 175 E CB -0.265 29.365 29.700 -0.117 0.000 0.750 175 E HN 0.456 nan 8.360 nan 0.000 0.452 176 T N -1.043 113.365 114.554 -0.243 0.000 2.896 176 T HA -0.057 4.293 4.350 -0.000 0.000 0.263 176 T C 1.879 176.313 174.700 -0.444 0.000 1.050 176 T CA 1.087 62.942 62.100 -0.408 0.000 1.140 176 T CB -0.108 68.312 68.868 -0.747 0.000 0.877 176 T HN 0.031 nan 8.240 nan 0.000 0.457 177 K N 1.590 121.782 120.400 -0.347 0.000 2.097 177 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 177 K C 2.552 179.060 176.600 -0.153 0.000 1.049 177 K CA 1.147 57.269 56.287 -0.276 0.000 0.933 177 K CB -0.632 31.743 32.500 -0.209 0.000 0.717 177 K HN 0.391 nan 8.250 nan 0.000 0.442 178 A N 1.191 123.954 122.820 -0.095 0.000 1.877 178 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 178 A C 2.045 179.660 177.584 0.052 0.000 1.186 178 A CA 1.394 53.422 52.037 -0.014 0.000 0.620 178 A CB -0.653 18.339 19.000 -0.013 0.000 0.822 178 A HN 0.389 nan 8.150 nan 0.000 0.443 179 L N -0.262 120.993 121.223 0.052 0.000 2.027 179 L HA -0.005 4.335 4.340 -0.000 0.000 0.206 179 L C 2.658 179.604 176.870 0.127 0.000 1.074 179 L CA 2.196 57.130 54.840 0.155 0.000 0.745 179 L CB -0.960 41.261 42.059 0.271 0.000 0.898 179 L HN 0.338 nan 8.230 nan 0.000 0.433 180 A N -0.872 121.931 122.820 -0.028 0.000 1.902 180 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 180 A C 2.016 179.613 177.584 0.021 0.000 1.181 180 A CA 1.798 53.709 52.037 -0.210 0.000 0.623 180 A CB -0.836 17.795 19.000 -0.616 0.000 0.818 180 A HN 0.511 nan 8.150 nan 0.000 0.443 181 D N -1.075 119.327 120.400 0.003 0.000 2.104 181 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 181 D C 1.618 177.965 176.300 0.078 0.000 0.994 181 D CA 1.341 55.365 54.000 0.040 0.000 0.830 181 D CB -0.445 40.370 40.800 0.024 0.000 0.959 181 D HN 0.467 nan 8.370 nan 0.000 0.452 182 F N 1.169 121.116 119.950 -0.006 0.000 2.102 182 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 182 F C 2.206 177.979 175.800 -0.045 0.000 1.105 182 F CA 1.163 59.151 58.000 -0.020 0.000 1.239 182 F CB -0.191 38.803 39.000 -0.010 0.000 0.991 182 F HN -0.113 nan 8.300 nan 0.000 0.474 183 I N -0.068 120.530 120.570 0.046 0.000 2.252 183 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 183 I C 2.553 178.639 176.117 -0.051 0.000 1.102 183 I CA 1.200 62.472 61.300 -0.048 0.000 1.385 183 I CB -0.527 37.535 38.000 0.103 0.000 1.064 183 I HN 0.069 nan 8.210 nan 0.000 0.414 184 R N 0.725 121.284 120.500 0.099 0.000 2.105 184 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 184 R C 1.844 178.105 176.300 -0.066 0.000 1.135 184 R CA 1.358 57.486 56.100 0.048 0.000 0.967 184 R CB -0.343 30.038 30.300 0.135 0.000 0.861 184 R HN 0.394 nan 8.270 nan 0.000 0.442 185 N N 0.484 119.107 118.700 -0.128 0.000 2.512 185 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 185 N C -0.328 175.034 175.510 -0.247 0.000 1.073 185 N CA 0.674 53.623 53.050 -0.169 0.000 0.911 185 N CB 0.119 38.503 38.487 -0.172 0.000 0.964 185 N HN 0.182 nan 8.380 nan 0.000 0.447 186 N N 0.002 118.503 118.700 -0.331 0.000 2.573 186 N HA 0.104 4.843 4.740 -0.000 0.000 0.262 186 N C -0.135 175.279 175.510 -0.160 0.000 1.029 186 N CA -0.054 52.808 53.050 -0.313 0.000 0.882 186 N CB 1.741 39.849 38.487 -0.632 0.000 1.204 186 N HN -0.196 nan 8.380 nan 0.000 0.519 187 S N 0.050 115.725 115.700 -0.042 0.000 2.409 187 S HA -0.302 4.167 4.470 -0.000 0.000 0.235 187 S C 1.603 176.215 174.600 0.022 0.000 1.289 187 S CA 2.398 60.591 58.200 -0.012 0.000 1.702 187 S CB -0.746 62.448 63.200 -0.011 0.000 2.277 187 S HN 0.795 nan 8.310 nan 0.000 0.660 188 S N -0.092 115.635 115.700 0.045 0.000 2.641 188 S HA 0.378 4.848 4.470 -0.000 0.000 0.239 188 S C 0.494 175.168 174.600 0.124 0.000 1.081 188 S CA -0.238 58.024 58.200 0.104 0.000 0.904 188 S CB -0.152 63.158 63.200 0.183 0.000 0.803 188 S HN 0.495 nan 8.310 nan 0.000 0.510 189 I N 3.159 123.803 120.570 0.122 0.000 2.494 189 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 189 I C 0.959 177.145 176.117 0.114 0.000 1.106 189 I CA -0.141 61.255 61.300 0.161 0.000 1.369 189 I CB 0.653 38.750 38.000 0.161 0.000 1.410 189 I HN 0.165 nan 8.210 nan 0.000 0.523 190 K N 5.105 125.589 120.400 0.139 0.000 2.360 190 K HA 0.417 4.737 4.320 -0.000 0.000 0.196 190 K C 0.101 176.844 176.600 0.238 0.000 1.049 190 K CA 0.124 56.504 56.287 0.154 0.000 1.049 190 K CB 1.137 33.729 32.500 0.154 0.000 0.881 190 K HN 0.661 nan 8.250 nan 0.000 0.542 191 A N 0.630 123.587 122.820 0.229 0.000 2.549 191 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 191 A C -2.065 175.712 177.584 0.322 0.000 1.061 191 A CA -0.641 51.575 52.037 0.298 0.000 0.690 191 A CB 1.212 20.383 19.000 0.285 0.000 1.287 191 A HN 0.143 nan 8.150 nan 0.000 0.402 192 Y N 1.836 122.269 120.300 0.223 0.000 2.350 192 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 192 Y C -1.499 174.580 175.900 0.297 0.000 0.961 192 Y CA -0.995 57.254 58.100 0.249 0.000 1.100 192 Y CB 1.423 39.983 38.460 0.167 0.000 1.179 192 Y HN 0.597 nan 8.280 nan 0.000 0.454 193 L N 6.166 127.200 121.223 -0.314 0.000 2.376 193 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 193 L C -0.464 176.172 176.870 -0.391 0.000 0.987 193 L CA -0.790 53.962 54.840 -0.148 0.000 0.828 193 L CB 2.192 44.279 42.059 0.047 0.000 1.249 193 L HN 0.644 nan 8.230 nan 0.000 0.409 194 T N 4.309 118.731 114.554 -0.220 0.000 2.812 194 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 194 T C -0.634 174.151 174.700 0.142 0.000 0.990 194 T CA -0.447 61.562 62.100 -0.151 0.000 0.960 194 T CB 0.682 69.418 68.868 -0.220 0.000 0.948 194 T HN 0.247 nan 8.240 nan 0.000 0.438 195 I N 6.287 126.922 120.570 0.108 0.000 2.321 195 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 195 I C 0.616 176.828 176.117 0.157 0.000 0.998 195 I CA -0.548 60.867 61.300 0.193 0.000 1.227 195 I CB 0.771 38.863 38.000 0.154 0.000 1.368 195 I HN 0.712 nan 8.210 nan 0.000 0.466 196 H N 3.370 122.551 119.070 0.183 0.000 2.869 196 H HA 0.719 5.275 4.556 -0.000 0.000 0.342 196 H C -0.336 175.152 175.328 0.268 0.000 1.250 196 H CA -0.636 55.549 56.048 0.228 0.000 1.217 196 H CB 2.647 32.535 29.762 0.210 0.000 1.917 196 H HN 0.624 nan 8.280 nan 0.000 0.586 197 S N -0.114 115.863 115.700 0.463 0.000 2.607 197 S HA 0.496 4.966 4.470 -0.000 0.000 0.273 197 S C -1.399 173.429 174.600 0.380 0.000 1.148 197 S CA -0.875 57.560 58.200 0.391 0.000 0.833 197 S CB 1.750 65.206 63.200 0.427 0.000 1.130 197 S HN 0.625 nan 8.310 nan 0.000 0.470 198 Y N -1.390 118.981 120.300 0.119 0.000 2.730 198 Y HA 0.925 5.475 4.550 -0.000 0.000 0.325 198 Y C 0.859 176.730 175.900 -0.048 0.000 1.132 198 Y CA -0.789 57.316 58.100 0.009 0.000 1.206 198 Y CB 1.034 39.429 38.460 -0.109 0.000 1.390 198 Y HN 0.798 nan 8.280 nan 0.000 0.555 199 S N -1.762 113.954 115.700 0.026 0.000 4.504 199 S HA -0.142 4.328 4.470 -0.000 0.000 0.075 199 S C -0.528 173.944 174.600 -0.212 0.000 0.897 199 S CA 0.062 58.209 58.200 -0.088 0.000 0.915 199 S CB -1.121 61.955 63.200 -0.206 0.000 0.495 199 S HN 0.799 nan 8.310 nan 0.000 0.786 200 Q N 0.165 119.739 119.800 -0.378 0.000 2.455 200 Q HA -0.142 4.198 4.340 -0.000 0.000 0.343 200 Q C -0.652 174.796 176.000 -0.920 0.000 1.458 200 Q CA 1.166 56.310 55.803 -1.099 0.000 0.923 200 Q CB -1.142 27.103 28.738 -0.822 0.000 1.149 200 Q HN 0.653 nan 8.270 nan 0.000 0.357 201 M N 0.929 120.249 119.600 -0.468 0.000 2.550 201 M HA 0.614 5.093 4.480 -0.000 0.000 0.292 201 M C -0.593 175.760 176.300 0.088 0.000 1.221 201 M CA -0.791 54.470 55.300 -0.066 0.000 0.873 201 M CB 2.186 34.737 32.600 -0.081 0.000 1.727 201 M HN 0.156 nan 8.290 nan 0.000 0.459 202 I N 3.016 123.621 120.570 0.057 0.000 2.362 202 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 202 I C -1.340 174.784 176.117 0.012 0.000 0.994 202 I CA -0.844 60.348 61.300 -0.180 0.000 1.158 202 I CB 1.387 39.164 38.000 -0.371 0.000 1.315 202 I HN 0.346 nan 8.210 nan 0.000 0.451 203 L N 7.729 128.957 121.223 0.009 0.000 2.325 203 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 203 L C -0.412 176.525 176.870 0.112 0.000 1.023 203 L CA -0.679 54.144 54.840 -0.029 0.000 0.811 203 L CB 1.082 43.090 42.059 -0.086 0.000 1.249 203 L HN 0.408 nan 8.230 nan 0.000 0.431 204 Y N 0.430 120.726 120.300 -0.007 0.000 2.662 204 Y HA 0.863 5.413 4.550 -0.000 0.000 0.335 204 Y C -2.756 172.968 175.900 -0.294 0.000 1.066 204 Y CA -3.488 54.484 58.100 -0.214 0.000 1.116 204 Y CB 0.182 38.455 38.460 -0.311 0.000 1.308 204 Y HN 0.391 nan 8.280 nan 0.000 0.502 205 P HA 0.096 nan 4.420 nan 0.000 0.270 205 P C -1.409 175.613 177.300 -0.463 0.000 1.223 205 P CA 0.341 63.099 63.100 -0.570 0.000 0.785 205 P CB 0.314 31.282 31.700 -1.221 0.000 0.923 206 Y N -0.503 119.626 120.300 -0.284 0.000 2.496 206 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 206 Y C 1.658 177.373 175.900 -0.309 0.000 1.140 206 Y CA 0.298 58.187 58.100 -0.352 0.000 1.166 206 Y CB 1.471 39.603 38.460 -0.547 0.000 1.249 206 Y HN 0.256 nan 8.280 nan 0.000 0.479 207 S N -0.267 115.399 115.700 -0.056 0.000 2.514 207 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 207 S C 1.243 175.796 174.600 -0.078 0.000 1.046 207 S CA -0.046 58.104 58.200 -0.083 0.000 0.914 207 S CB -0.070 63.120 63.200 -0.016 0.000 0.807 207 S HN 0.780 nan 8.310 nan 0.000 0.497 208 Y N 1.872 122.159 120.300 -0.022 0.000 2.544 208 Y HA 0.520 5.069 4.550 -0.000 0.000 0.286 208 Y C 0.233 176.030 175.900 -0.170 0.000 1.141 208 Y CA -0.149 57.905 58.100 -0.076 0.000 1.299 208 Y CB -0.222 38.234 38.460 -0.006 0.000 1.030 208 Y HN 0.087 nan 8.280 nan 0.000 0.543 209 D N -2.293 117.833 120.400 -0.457 0.000 2.623 209 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 209 D C -0.591 175.468 176.300 -0.401 0.000 1.241 209 D CA -0.803 52.943 54.000 -0.424 0.000 0.788 209 D CB 0.546 41.094 40.800 -0.421 0.000 1.413 209 D HN -0.035 nan 8.370 nan 0.000 0.429 210 Y N 0.523 120.723 120.300 -0.166 0.000 2.583 210 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 210 Y C 1.064 176.903 175.900 -0.102 0.000 1.157 210 Y CA 0.060 58.082 58.100 -0.130 0.000 1.315 210 Y CB 0.103 38.495 38.460 -0.113 0.000 1.021 210 Y HN 0.184 nan 8.280 nan 0.000 0.536 211 K N 1.040 121.430 120.400 -0.017 0.000 2.380 211 K HA 0.201 4.521 4.320 -0.000 0.000 0.267 211 K C -0.723 175.931 176.600 0.091 0.000 0.990 211 K CA -0.096 56.183 56.287 -0.014 0.000 0.946 211 K CB 0.714 33.136 32.500 -0.130 0.000 0.937 211 K HN 0.127 nan 8.250 nan 0.000 0.491 212 L N 2.362 123.655 121.223 0.116 0.000 2.334 212 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 212 L C -1.914 175.059 176.870 0.171 0.000 1.036 212 L CA -2.707 52.215 54.840 0.136 0.000 0.807 212 L CB 1.547 43.655 42.059 0.081 0.000 1.231 212 L HN 0.716 nan 8.230 nan 0.000 0.438 213 P HA 0.053 nan 4.420 nan 0.000 0.272 213 P C 0.033 177.364 177.300 0.052 0.000 1.230 213 P CA -0.285 62.771 63.100 -0.072 0.000 0.788 213 P CB 0.895 32.197 31.700 -0.663 0.000 0.949 214 E N 1.659 121.943 120.200 0.140 0.000 2.070 214 E HA -0.204 4.145 4.350 -0.000 0.000 0.197 214 E C 1.000 177.626 176.600 0.043 0.000 1.004 214 E CA 1.758 58.212 56.400 0.090 0.000 0.805 214 E CB -0.648 29.105 29.700 0.090 0.000 0.744 214 E HN 0.706 nan 8.360 nan 0.000 0.451 215 N N 0.660 119.378 118.700 0.031 0.000 2.575 215 N HA 0.006 4.746 4.740 -0.000 0.000 0.275 215 N C 0.679 176.137 175.510 -0.087 0.000 1.202 215 N CA 0.168 53.209 53.050 -0.016 0.000 0.945 215 N CB -0.188 38.284 38.487 -0.025 0.000 1.247 215 N HN 0.069 nan 8.380 nan 0.000 0.510 216 N N 0.731 119.383 118.700 -0.081 0.000 2.166 216 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 216 N C 1.761 177.184 175.510 -0.146 0.000 1.019 216 N CA 1.206 54.177 53.050 -0.131 0.000 0.856 216 N CB -0.134 38.353 38.487 -0.000 0.000 0.993 216 N HN 0.341 nan 8.380 nan 0.000 0.426 217 A N 0.619 123.402 122.820 -0.062 0.000 1.930 217 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 217 A C 2.202 179.743 177.584 -0.071 0.000 1.175 217 A CA 1.487 53.501 52.037 -0.039 0.000 0.627 217 A CB -0.798 18.201 19.000 -0.001 0.000 0.815 217 A HN 0.546 nan 8.150 nan 0.000 0.443 218 E N -0.101 120.056 120.200 -0.071 0.000 2.072 218 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 218 E C 1.913 178.426 176.600 -0.145 0.000 0.985 218 E CA 1.067 57.428 56.400 -0.066 0.000 0.801 218 E CB -0.183 29.529 29.700 0.020 0.000 0.750 218 E HN 0.634 nan 8.360 nan 0.000 0.452 219 L N 1.078 122.156 121.223 -0.241 0.000 2.109 219 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 219 L C 2.708 179.313 176.870 -0.442 0.000 1.086 219 L CA 0.930 55.554 54.840 -0.361 0.000 0.760 219 L CB -0.616 40.969 42.059 -0.791 0.000 0.910 219 L HN 0.284 nan 8.230 nan 0.000 0.437 220 N N 0.370 118.790 118.700 -0.467 0.000 2.120 220 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 220 N C 1.613 177.087 175.510 -0.060 0.000 1.024 220 N CA 1.207 54.197 53.050 -0.099 0.000 0.852 220 N CB -0.017 38.527 38.487 0.094 0.000 1.003 220 N HN 0.380 nan 8.380 nan 0.000 0.424 221 N N 0.845 119.484 118.700 -0.101 0.000 2.188 221 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 221 N C 1.801 177.196 175.510 -0.192 0.000 1.018 221 N CA 0.483 53.465 53.050 -0.112 0.000 0.858 221 N CB -0.031 38.410 38.487 -0.077 0.000 0.989 221 N HN 0.209 nan 8.380 nan 0.000 0.426 222 L N 1.437 122.527 121.223 -0.222 0.000 2.056 222 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 222 L C 2.253 178.940 176.870 -0.305 0.000 1.078 222 L CA 1.488 56.180 54.840 -0.248 0.000 0.749 222 L CB -0.915 40.986 42.059 -0.264 0.000 0.901 222 L HN 0.040 nan 8.230 nan 0.000 0.433 223 A N -0.502 122.135 122.820 -0.305 0.000 1.902 223 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 223 A C 2.445 179.570 177.584 -0.765 0.000 1.181 223 A CA 1.960 53.731 52.037 -0.444 0.000 0.623 223 A CB -0.641 18.288 19.000 -0.119 0.000 0.818 223 A HN 0.512 nan 8.150 nan 0.000 0.443 224 K N -0.245 119.624 120.400 -0.885 0.000 2.032 224 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 224 K C 2.097 178.385 176.600 -0.520 0.000 1.048 224 K CA 1.455 57.207 56.287 -0.893 0.000 0.927 224 K CB -0.351 31.904 32.500 -0.409 0.000 0.712 224 K HN 0.353 nan 8.250 nan 0.000 0.441 225 A N 0.784 123.327 122.820 -0.461 0.000 1.929 225 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 225 A C 2.292 179.414 177.584 -0.771 0.000 1.176 225 A CA 1.555 53.254 52.037 -0.564 0.000 0.628 225 A CB -0.655 18.001 19.000 -0.574 0.000 0.816 225 A HN 0.494 nan 8.150 nan 0.000 0.444 226 A N 0.076 122.494 122.820 -0.670 0.000 1.930 226 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 226 A C 2.288 179.650 177.584 -0.371 0.000 1.175 226 A CA 2.028 53.769 52.037 -0.493 0.000 0.627 226 A CB -1.144 17.672 19.000 -0.306 0.000 0.815 226 A HN 1.119 nan 8.150 nan 0.000 0.443 227 V N -1.653 118.040 119.914 -0.368 0.000 2.548 227 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 227 V C 2.166 178.148 176.094 -0.187 0.000 1.055 227 V CA 2.337 64.485 62.300 -0.253 0.000 1.065 227 V CB -0.857 30.897 31.823 -0.116 0.000 0.681 227 V HN 0.550 nan 8.190 nan 0.000 0.462 228 K N 0.644 120.913 120.400 -0.218 0.000 2.057 228 K HA -0.255 4.065 4.320 -0.000 0.000 0.206 228 K C 2.271 178.775 176.600 -0.160 0.000 1.050 228 K CA 1.950 58.142 56.287 -0.159 0.000 0.935 228 K CB -0.190 32.207 32.500 -0.172 0.000 0.715 228 K HN 0.543 nan 8.250 nan 0.000 0.439 229 E N 1.121 121.182 120.200 -0.232 0.000 2.085 229 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 229 E C 1.932 178.462 176.600 -0.117 0.000 0.994 229 E CA 1.190 57.489 56.400 -0.167 0.000 0.801 229 E CB -0.259 29.324 29.700 -0.195 0.000 0.743 229 E HN 0.397 nan 8.360 nan 0.000 0.453 230 L N -0.422 120.710 121.223 -0.151 0.000 2.083 230 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 230 L C 2.175 178.998 176.870 -0.079 0.000 1.083 230 L CA 1.589 56.344 54.840 -0.141 0.000 0.752 230 L CB -0.352 41.532 42.059 -0.292 0.000 0.899 230 L HN 0.257 nan 8.230 nan 0.000 0.433 231 A N -0.791 121.992 122.820 -0.063 0.000 2.121 231 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 231 A C 2.250 179.819 177.584 -0.025 0.000 1.154 231 A CA 1.594 53.626 52.037 -0.008 0.000 0.679 231 A CB -1.025 17.979 19.000 0.007 0.000 0.795 231 A HN 0.631 nan 8.150 nan 0.000 0.458 232 T N -2.557 111.963 114.554 -0.057 0.000 3.007 232 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 232 T C 1.582 176.212 174.700 -0.116 0.000 1.107 232 T CA 1.420 63.480 62.100 -0.067 0.000 1.118 232 T CB -0.227 68.603 68.868 -0.063 0.000 0.889 232 T HN 0.166 nan 8.240 nan 0.000 0.506 233 L N -0.726 120.393 121.223 -0.174 0.000 2.130 233 L HA 0.339 4.679 4.340 -0.000 0.000 0.200 233 L C 1.256 177.775 176.870 -0.586 0.000 1.075 233 L CA 1.367 55.953 54.840 -0.422 0.000 0.768 233 L CB -0.208 41.554 42.059 -0.495 0.000 0.933 233 L HN 0.272 nan 8.230 nan 0.000 0.451 234 Y N -1.307 119.003 120.300 0.017 0.000 2.563 234 Y HA 0.493 5.042 4.550 -0.000 0.000 0.250 234 Y C 1.469 177.386 175.900 0.028 0.000 1.126 234 Y CA -0.120 57.993 58.100 0.023 0.000 1.231 234 Y CB 0.362 38.837 38.460 0.025 0.000 1.288 234 Y HN 0.148 nan 8.280 nan 0.000 0.537 235 G N 0.639 109.512 108.800 0.121 0.000 2.143 235 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 235 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 235 G C 0.160 175.129 174.900 0.116 0.000 0.981 235 G CA 0.323 45.479 45.100 0.093 0.000 0.665 235 G HN 0.221 nan 8.290 nan 0.000 0.528 236 T N 2.169 116.818 114.554 0.158 0.000 2.888 236 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 236 T C 0.404 175.231 174.700 0.212 0.000 1.001 236 T CA 0.251 62.464 62.100 0.187 0.000 1.147 236 T CB 1.069 70.087 68.868 0.249 0.000 0.931 236 T HN 0.162 nan 8.240 nan 0.000 0.541 237 K N 3.531 124.046 120.400 0.191 0.000 2.253 237 K HA 0.289 4.608 4.320 -0.000 0.000 0.277 237 K C -0.942 175.804 176.600 0.243 0.000 1.053 237 K CA -0.394 56.003 56.287 0.183 0.000 0.892 237 K CB 0.937 33.495 32.500 0.097 0.000 1.102 237 K HN 0.529 nan 8.250 nan 0.000 0.469 238 Y N 0.646 120.977 120.300 0.050 0.000 2.361 238 Y HA 0.179 4.729 4.550 -0.000 0.000 0.332 238 Y C 1.232 177.188 175.900 0.093 0.000 1.101 238 Y CA -0.530 57.604 58.100 0.057 0.000 1.137 238 Y CB 1.490 39.975 38.460 0.041 0.000 1.207 238 Y HN 0.544 nan 8.280 nan 0.000 0.463 239 T N 0.173 114.816 114.554 0.148 0.000 2.923 239 T HA 0.774 5.124 4.350 -0.000 0.000 0.281 239 T C -1.212 173.599 174.700 0.184 0.000 0.995 239 T CA -0.583 61.573 62.100 0.093 0.000 0.985 239 T CB 1.596 70.428 68.868 -0.059 0.000 1.114 239 T HN 0.559 nan 8.240 nan 0.000 0.548 240 Y N -2.724 117.576 120.300 0.001 0.000 2.624 240 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 240 Y C -0.316 175.568 175.900 -0.028 0.000 1.155 240 Y CA -0.799 57.300 58.100 -0.001 0.000 1.046 240 Y CB 1.014 39.504 38.460 0.050 0.000 1.316 240 Y HN 1.251 nan 8.280 nan 0.000 0.457 241 G N 0.177 108.967 108.800 -0.018 0.000 2.343 241 G HA2 0.391 4.351 3.960 -0.000 0.000 0.289 241 G HA3 0.391 4.351 3.960 -0.000 0.000 0.289 241 G C -3.580 170.745 174.900 -0.957 0.000 1.295 241 G CA -1.212 43.694 45.100 -0.322 0.000 0.869 241 G HN 0.490 nan 8.290 nan 0.000 0.522 242 P HA 0.213 nan 4.420 nan 0.000 0.265 242 P C 1.234 178.295 177.300 -0.398 0.000 1.193 242 P CA 0.776 63.446 63.100 -0.717 0.000 0.765 242 P CB 0.880 32.396 31.700 -0.306 0.000 0.823 243 G N 2.938 111.545 108.800 -0.323 0.000 2.440 243 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.218 243 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.218 243 G C 1.514 176.326 174.900 -0.147 0.000 1.154 243 G CA 0.907 45.890 45.100 -0.195 0.000 0.767 243 G HN 0.552 nan 8.290 nan 0.000 0.552 244 A N 0.514 123.234 122.820 -0.168 0.000 1.933 244 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 244 A C 2.566 180.110 177.584 -0.067 0.000 1.175 244 A CA 2.725 54.632 52.037 -0.216 0.000 0.628 244 A CB -0.740 18.029 19.000 -0.385 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.444 245 T N -5.361 109.195 114.554 0.003 0.000 3.037 245 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 245 T C 1.488 176.179 174.700 -0.015 0.000 1.079 245 T CA 1.224 63.354 62.100 0.050 0.000 1.067 245 T CB 0.061 68.948 68.868 0.031 0.000 0.948 245 T HN 0.232 nan 8.240 nan 0.000 0.496 246 T N 1.344 115.858 114.554 -0.068 0.000 3.031 246 T HA 0.414 4.764 4.350 -0.000 0.000 0.254 246 T C 1.508 176.181 174.700 -0.046 0.000 1.060 246 T CA 0.351 62.401 62.100 -0.084 0.000 1.135 246 T CB 0.033 68.816 68.868 -0.142 0.000 0.896 246 T HN 0.336 nan 8.240 nan 0.000 0.472 247 I N -2.206 118.350 120.570 -0.023 0.000 4.412 247 I HA 0.368 4.538 4.170 -0.000 0.000 0.236 247 I C -0.389 175.829 176.117 0.169 0.000 1.046 247 I CA -0.275 61.041 61.300 0.027 0.000 1.677 247 I CB 0.655 38.650 38.000 -0.008 0.000 1.542 247 I HN 0.062 nan 8.210 nan 0.000 0.459 248 Y N 0.076 120.341 120.300 -0.058 0.000 2.661 248 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 248 Y C -2.810 173.035 175.900 -0.091 0.000 1.186 248 Y CA -1.757 56.316 58.100 -0.045 0.000 1.137 248 Y CB 1.026 39.466 38.460 -0.034 0.000 1.354 248 Y HN -0.075 nan 8.280 nan 0.000 0.469 249 P HA 0.393 nan 4.420 nan 0.000 0.264 249 P C -1.520 175.728 177.300 -0.086 0.000 1.193 249 P CA 0.476 63.373 63.100 -0.338 0.000 0.763 249 P CB 0.462 31.823 31.700 -0.564 0.000 0.810 250 A N 2.924 125.720 122.820 -0.040 0.000 2.530 250 A HA 0.645 4.965 4.320 -0.000 0.000 0.279 250 A C -0.238 177.389 177.584 0.072 0.000 1.109 250 A CA -0.506 51.550 52.037 0.032 0.000 0.763 250 A CB 0.791 19.824 19.000 0.055 0.000 1.257 250 A HN 0.516 nan 8.150 nan 0.000 0.424 251 A N 0.975 123.834 122.820 0.064 0.000 2.287 251 A HA 0.700 5.019 4.320 -0.000 0.000 0.273 251 A C 1.439 179.098 177.584 0.126 0.000 1.091 251 A CA 0.464 52.568 52.037 0.112 0.000 0.817 251 A CB 0.013 19.023 19.000 0.017 0.000 1.069 251 A HN 2.728 nan 8.150 nan 0.000 0.492 252 G N -0.398 108.516 108.800 0.190 0.000 2.143 252 G HA2 0.058 4.018 3.960 -0.000 0.000 0.248 252 G HA3 0.058 4.018 3.960 -0.000 0.000 0.248 252 G C 0.717 175.844 174.900 0.377 0.000 0.991 252 G CA 0.571 45.857 45.100 0.309 0.000 0.689 252 G HN 1.829 nan 8.290 nan 0.000 0.522 253 G N -0.175 108.802 108.800 0.294 0.000 2.444 253 G HA2 0.589 4.549 3.960 -0.000 0.000 0.268 253 G HA3 0.589 4.549 3.960 -0.000 0.000 0.268 253 G C 1.190 176.153 174.900 0.106 0.000 1.203 253 G CA 0.859 46.090 45.100 0.219 0.000 0.835 253 G HN 1.224 nan 8.290 nan 0.000 0.543 254 S N 0.587 116.174 115.700 -0.189 0.000 2.402 254 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 254 S C 1.716 176.191 174.600 -0.208 0.000 1.021 254 S CA 1.565 59.387 58.200 -0.629 0.000 0.974 254 S CB -0.159 62.517 63.200 -0.873 0.000 0.800 254 S HN 0.687 nan 8.310 nan 0.000 0.484 255 D N 1.940 122.368 120.400 0.047 0.000 2.117 255 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 255 D C 1.200 177.568 176.300 0.114 0.000 0.982 255 D CA 1.276 55.381 54.000 0.174 0.000 0.828 255 D CB -0.859 40.067 40.800 0.211 0.000 0.967 255 D HN 0.259 nan 8.370 nan 0.000 0.464 256 D N -0.174 120.325 120.400 0.165 0.000 2.117 256 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 256 D C 1.674 178.172 176.300 0.331 0.000 0.987 256 D CA 0.691 54.866 54.000 0.292 0.000 0.829 256 D CB -0.660 40.457 40.800 0.529 0.000 0.961 256 D HN 0.382 nan 8.370 nan 0.000 0.460 257 W N 2.005 123.368 121.300 0.106 0.000 2.355 257 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 257 W C 2.346 178.855 176.519 -0.017 0.000 1.206 257 W CA 2.339 59.726 57.345 0.070 0.000 1.284 257 W CB -0.395 29.112 29.460 0.079 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.665 122.017 122.820 -0.230 0.000 1.902 258 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 258 A C 1.899 179.273 177.584 -0.350 0.000 1.181 258 A CA 1.737 53.470 52.037 -0.508 0.000 0.623 258 A CB -1.646 17.040 19.000 -0.524 0.000 0.818 258 A HN 0.580 nan 8.150 nan 0.000 0.443 259 Y N 0.933 121.087 120.300 -0.244 0.000 2.181 259 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 259 Y C 1.417 177.205 175.900 -0.188 0.000 1.146 259 Y CA 2.098 60.075 58.100 -0.206 0.000 1.164 259 Y CB -0.046 38.284 38.460 -0.218 0.000 0.982 259 Y HN 0.324 nan 8.280 nan 0.000 0.515 260 D N -0.519 119.837 120.400 -0.074 0.000 2.363 260 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 260 D C 1.491 177.609 176.300 -0.303 0.000 0.994 260 D CA 0.544 54.488 54.000 -0.093 0.000 0.890 260 D CB -0.042 40.817 40.800 0.099 0.000 0.906 260 D HN 0.465 nan 8.370 nan 0.000 0.530 261 Q N -0.499 119.000 119.800 -0.501 0.000 2.444 261 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 261 Q C 1.265 177.048 176.000 -0.361 0.000 0.948 261 Q CA 0.521 56.026 55.803 -0.497 0.000 0.946 261 Q CB 0.762 29.059 28.738 -0.736 0.000 1.027 261 Q HN 0.345 nan 8.270 nan 0.000 0.513 262 G N 1.075 109.639 108.800 -0.393 0.000 2.159 262 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.227 262 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.227 262 G C 0.187 174.871 174.900 -0.359 0.000 0.986 262 G CA -0.295 44.585 45.100 -0.366 0.000 0.651 262 G HN 0.336 nan 8.290 nan 0.000 0.523 263 I N 1.527 121.883 120.570 -0.355 0.000 2.293 263 I HA 0.167 4.336 4.170 -0.000 0.000 0.299 263 I C 1.539 177.481 176.117 -0.292 0.000 1.153 263 I CA -0.541 60.626 61.300 -0.222 0.000 1.302 263 I CB 0.858 38.793 38.000 -0.109 0.000 1.460 263 I HN -0.127 nan 8.210 nan 0.000 0.552 264 K N 4.192 124.357 120.400 -0.392 0.000 2.362 264 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 264 K C -0.298 175.988 176.600 -0.523 0.000 1.046 264 K CA 0.968 56.910 56.287 -0.575 0.000 0.952 264 K CB -0.124 31.951 32.500 -0.709 0.000 0.753 264 K HN 0.403 nan 8.250 nan 0.000 0.466 265 Y N -0.144 120.189 120.300 0.055 0.000 2.587 265 Y HA 0.292 4.842 4.550 -0.000 0.000 0.328 265 Y C -0.048 175.870 175.900 0.030 0.000 0.980 265 Y CA -0.763 57.365 58.100 0.047 0.000 1.272 265 Y CB 1.448 40.035 38.460 0.212 0.000 1.094 265 Y HN -0.289 nan 8.280 nan 0.000 0.503 266 S N 4.371 119.988 115.700 -0.138 0.000 2.647 266 S HA 0.807 5.277 4.470 -0.000 0.000 0.300 266 S C -1.441 172.974 174.600 -0.307 0.000 1.129 266 S CA -0.413 57.794 58.200 0.013 0.000 1.029 266 S CB 0.219 63.502 63.200 0.139 0.000 1.007 266 S HN 0.351 nan 8.310 nan 0.000 0.484 267 F N 1.656 121.754 119.950 0.246 0.000 2.578 267 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 267 F C 0.397 176.299 175.800 0.171 0.000 1.094 267 F CA -0.613 57.497 58.000 0.184 0.000 0.923 267 F CB 2.456 41.580 39.000 0.205 0.000 1.230 267 F HN 0.293 nan 8.300 nan 0.000 0.450 268 T N 3.253 117.973 114.554 0.277 0.000 2.767 268 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 268 T C -0.864 173.950 174.700 0.191 0.000 0.973 268 T CA -0.299 61.925 62.100 0.207 0.000 0.996 268 T CB 0.217 69.103 68.868 0.029 0.000 0.927 268 T HN 0.147 nan 8.240 nan 0.000 0.456 269 F N 2.508 122.546 119.950 0.147 0.000 2.404 269 F HA 0.367 4.894 4.527 -0.000 0.000 0.339 269 F C 0.959 176.861 175.800 0.170 0.000 1.105 269 F CA -0.893 57.202 58.000 0.157 0.000 1.087 269 F CB 1.137 40.197 39.000 0.100 0.000 1.143 269 F HN 0.339 nan 8.300 nan 0.000 0.491 270 E N 5.156 125.515 120.200 0.265 0.000 2.114 270 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 270 E C -0.154 176.548 176.600 0.170 0.000 0.896 270 E CA -0.252 56.259 56.400 0.184 0.000 0.750 270 E CB 1.616 31.328 29.700 0.020 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.487 122.860 121.223 0.250 0.000 2.682 271 L HA 0.377 4.717 4.340 -0.000 0.000 0.209 271 L C 1.304 178.268 176.870 0.156 0.000 1.195 271 L CA -0.766 54.230 54.840 0.260 0.000 0.869 271 L CB 0.170 42.378 42.059 0.250 0.000 1.599 271 L HN 0.256 nan 8.230 nan 0.000 0.518 272 R N 0.307 120.911 120.500 0.174 0.000 2.784 272 R HA 0.015 4.355 4.340 -0.000 0.000 0.266 272 R C -0.645 175.748 176.300 0.155 0.000 1.044 272 R CA -0.254 55.922 56.100 0.126 0.000 1.151 272 R CB 0.259 30.632 30.300 0.123 0.000 1.037 272 R HN 0.625 nan 8.270 nan 0.000 0.478 273 D N 0.428 120.871 120.400 0.071 0.000 2.443 273 D HA 0.106 4.745 4.640 -0.000 0.000 0.249 273 D C 0.122 176.449 176.300 0.044 0.000 1.218 273 D CA -0.251 53.764 54.000 0.026 0.000 1.108 273 D CB 0.313 41.110 40.800 -0.005 0.000 1.197 273 D HN 0.234 nan 8.370 nan 0.000 0.600 274 K N -1.308 119.080 120.400 -0.021 0.000 2.414 274 K HA 0.412 4.732 4.320 -0.000 0.000 0.204 274 K C 0.310 176.897 176.600 -0.022 0.000 1.026 274 K CA 0.286 56.592 56.287 0.031 0.000 1.108 274 K CB 1.475 33.965 32.500 -0.017 0.000 0.855 274 K HN 0.664 nan 8.250 nan 0.000 0.517 275 G N 1.663 110.295 108.800 -0.279 0.000 2.367 275 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.181 275 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.181 275 G C 0.878 175.536 174.900 -0.403 0.000 1.000 275 G CA 0.065 44.915 45.100 -0.417 0.000 0.693 275 G HN 0.246 nan 8.290 nan 0.000 0.480 276 R N -0.367 119.912 120.500 -0.369 0.000 2.083 276 R HA 0.008 4.348 4.340 -0.000 0.000 0.237 276 R C 1.939 177.854 176.300 -0.641 0.000 1.137 276 R CA 2.267 58.072 56.100 -0.493 0.000 0.951 276 R CB -0.238 29.729 30.300 -0.555 0.000 0.851 276 R HN 0.524 nan 8.270 nan 0.000 0.434 277 Y N -1.070 119.076 120.300 -0.256 0.000 2.498 277 Y HA 0.285 4.835 4.550 -0.000 0.000 0.259 277 Y C 1.519 177.188 175.900 -0.386 0.000 1.086 277 Y CA -0.013 57.942 58.100 -0.241 0.000 1.287 277 Y CB 0.893 39.261 38.460 -0.153 0.000 1.146 277 Y HN 0.447 nan 8.280 nan 0.000 0.523 278 G N 1.305 109.747 108.800 -0.597 0.000 2.591 278 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.298 278 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.298 278 G C 0.578 175.083 174.900 -0.659 0.000 1.195 278 G CA 0.763 45.092 45.100 -1.285 0.000 0.989 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N 0.672 120.560 119.950 -0.102 0.000 2.407 279 F HA 0.257 4.784 4.527 -0.000 0.000 0.299 279 F C 2.042 177.761 175.800 -0.135 0.000 1.097 279 F CA 0.678 58.685 58.000 0.011 0.000 1.422 279 F CB 0.013 39.021 39.000 0.013 0.000 1.067 279 F HN 0.127 nan 8.300 nan 0.000 0.539 280 I N 2.128 122.688 120.570 -0.016 0.000 2.320 280 I HA 0.103 4.273 4.170 -0.000 0.000 0.283 280 I C -0.096 175.996 176.117 -0.042 0.000 1.086 280 I CA -0.662 60.569 61.300 -0.114 0.000 1.539 280 I CB -1.251 36.682 38.000 -0.112 0.000 1.504 280 I HN -0.075 nan 8.210 nan 0.000 0.661 281 L N 6.902 128.141 121.223 0.027 0.000 2.462 281 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 281 L C -1.821 175.100 176.870 0.085 0.000 1.166 281 L CA -0.975 53.910 54.840 0.076 0.000 0.880 281 L CB 0.082 42.258 42.059 0.195 0.000 1.142 281 L HN 0.152 nan 8.230 nan 0.000 0.473 282 P HA -0.002 nan 4.420 nan 0.000 0.266 282 P C -0.007 177.291 177.300 -0.003 0.000 1.195 282 P CA 0.039 63.049 63.100 -0.149 0.000 0.768 282 P CB 0.524 31.989 31.700 -0.391 0.000 0.838 283 E N 1.207 121.411 120.200 0.006 0.000 2.209 283 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 283 E C 1.702 178.228 176.600 -0.123 0.000 0.993 283 E CA 1.583 57.895 56.400 -0.147 0.000 0.819 283 E CB -0.173 29.445 29.700 -0.137 0.000 0.745 283 E HN 0.555 nan 8.360 nan 0.000 0.477 284 S N 0.334 115.980 115.700 -0.090 0.000 2.507 284 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 284 S C 1.646 176.192 174.600 -0.091 0.000 0.988 284 S CA 0.605 58.757 58.200 -0.080 0.000 0.944 284 S CB 0.055 63.211 63.200 -0.073 0.000 0.762 284 S HN 0.237 nan 8.310 nan 0.000 0.526 285 Q N -0.088 119.658 119.800 -0.090 0.000 2.282 285 Q HA 0.364 4.704 4.340 -0.000 0.000 0.206 285 Q C 1.523 177.468 176.000 -0.091 0.000 0.878 285 Q CA -0.098 55.650 55.803 -0.091 0.000 0.944 285 Q CB -0.067 28.642 28.738 -0.049 0.000 1.100 285 Q HN 0.590 nan 8.270 nan 0.000 0.509 286 I N 0.870 121.382 120.570 -0.095 0.000 2.127 286 I HA -0.364 3.805 4.170 -0.000 0.000 0.241 286 I C 2.621 178.604 176.117 -0.222 0.000 1.075 286 I CA 1.552 62.791 61.300 -0.102 0.000 1.334 286 I CB -0.218 37.694 38.000 -0.146 0.000 1.040 286 I HN 0.316 nan 8.210 nan 0.000 0.405 287 Q N 1.124 120.787 119.800 -0.227 0.000 2.030 287 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 287 Q C 2.323 178.078 176.000 -0.408 0.000 0.986 287 Q CA 2.319 57.883 55.803 -0.400 0.000 0.843 287 Q CB -0.188 28.519 28.738 -0.052 0.000 0.904 287 Q HN 0.522 nan 8.270 nan 0.000 0.420 288 A N -0.040 122.619 122.820 -0.268 0.000 1.902 288 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 288 A C 2.251 179.747 177.584 -0.146 0.000 1.181 288 A CA 1.995 53.844 52.037 -0.313 0.000 0.623 288 A CB -1.070 17.474 19.000 -0.761 0.000 0.818 288 A HN 0.547 nan 8.150 nan 0.000 0.443 289 T N -0.839 113.623 114.554 -0.154 0.000 2.708 289 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 289 T C 1.907 176.557 174.700 -0.084 0.000 1.037 289 T CA 1.647 63.718 62.100 -0.048 0.000 1.146 289 T CB -0.633 68.243 68.868 0.013 0.000 0.865 289 T HN 0.581 nan 8.240 nan 0.000 0.435 290 C N 1.313 120.458 119.300 -0.258 0.000 2.457 290 C HA 0.016 4.476 4.460 -0.000 0.000 0.278 290 C C 2.755 177.581 174.990 -0.275 0.000 1.309 290 C CA 0.217 59.056 59.018 -0.298 0.000 1.735 290 C CB -0.950 26.224 27.740 -0.943 0.000 1.992 290 C HN 0.626 nan 8.230 nan 0.000 0.493 291 E N 1.123 121.129 120.200 -0.323 0.000 2.051 291 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 291 E C 2.227 178.889 176.600 0.103 0.000 0.991 291 E CA 1.575 57.991 56.400 0.027 0.000 0.799 291 E CB -0.272 29.518 29.700 0.151 0.000 0.748 291 E HN 0.797 nan 8.360 nan 0.000 0.449 292 E N 0.473 120.738 120.200 0.108 0.000 2.106 292 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 292 E C 1.851 178.447 176.600 -0.008 0.000 0.984 292 E CA 1.408 57.849 56.400 0.070 0.000 0.806 292 E CB -0.296 29.489 29.700 0.141 0.000 0.750 292 E HN 0.011 nan 8.360 nan 0.000 0.458 293 T N 1.276 115.799 114.554 -0.052 0.000 2.788 293 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 293 T C 1.833 176.504 174.700 -0.048 0.000 1.044 293 T CA 1.373 63.349 62.100 -0.207 0.000 1.139 293 T CB -0.103 68.401 68.868 -0.606 0.000 0.867 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.878 120.615 119.600 0.227 0.000 2.144 294 M HA -0.027 4.453 4.480 -0.000 0.000 0.260 294 M C 2.203 178.640 176.300 0.227 0.000 1.067 294 M CA 1.359 56.884 55.300 0.376 0.000 1.095 294 M CB -1.217 31.623 32.600 0.399 0.000 1.365 294 M HN 0.304 nan 8.290 nan 0.000 0.406 295 L N -0.889 120.414 121.223 0.133 0.000 2.093 295 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 295 L C 2.693 179.627 176.870 0.108 0.000 1.085 295 L CA 1.094 55.996 54.840 0.104 0.000 0.755 295 L CB -0.981 41.102 42.059 0.039 0.000 0.904 295 L HN 0.252 nan 8.230 nan 0.000 0.435 296 A N 0.383 123.234 122.820 0.051 0.000 1.898 296 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 296 A C 2.181 179.855 177.584 0.151 0.000 1.181 296 A CA 1.175 53.252 52.037 0.067 0.000 0.620 296 A CB -0.413 18.627 19.000 0.066 0.000 0.819 296 A HN 0.237 nan 8.150 nan 0.000 0.442 297 I N 0.055 120.685 120.570 0.101 0.000 2.179 297 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 297 I C 2.229 178.487 176.117 0.234 0.000 1.088 297 I CA 1.691 63.068 61.300 0.127 0.000 1.357 297 I CB -1.176 36.930 38.000 0.176 0.000 1.051 297 I HN 0.374 nan 8.210 nan 0.000 0.409 298 K N -0.338 120.230 120.400 0.281 0.000 2.148 298 K HA -0.214 4.105 4.320 -0.000 0.000 0.204 298 K C 2.215 178.956 176.600 0.236 0.000 1.050 298 K CA 1.211 57.701 56.287 0.338 0.000 0.942 298 K CB -0.326 32.399 32.500 0.374 0.000 0.724 298 K HN 0.228 nan 8.250 nan 0.000 0.446 299 Y N 1.293 121.650 120.300 0.095 0.000 2.181 299 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 299 Y C 2.000 177.920 175.900 0.033 0.000 1.146 299 Y CA 1.152 59.278 58.100 0.044 0.000 1.164 299 Y CB -0.101 38.353 38.460 -0.011 0.000 0.982 299 Y HN -0.248 nan 8.280 nan 0.000 0.515 300 V N -0.517 119.503 119.914 0.176 0.000 2.343 300 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 300 V C 2.248 178.347 176.094 0.009 0.000 1.051 300 V CA 2.427 64.776 62.300 0.080 0.000 1.036 300 V CB -1.104 30.765 31.823 0.077 0.000 0.654 300 V HN 0.476 nan 8.190 nan 0.000 0.451 301 T N 0.194 114.737 114.554 -0.019 0.000 2.720 301 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 301 T C 1.835 176.292 174.700 -0.405 0.000 1.037 301 T CA 2.016 63.997 62.100 -0.199 0.000 1.144 301 T CB -0.485 68.218 68.868 -0.276 0.000 0.864 301 T HN 0.534 nan 8.240 nan 0.000 0.444 302 N N 0.093 118.586 118.700 -0.345 0.000 2.166 302 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 302 N C 1.592 177.043 175.510 -0.099 0.000 1.019 302 N CA 1.142 54.108 53.050 -0.138 0.000 0.856 302 N CB -0.335 38.178 38.487 0.043 0.000 0.993 302 N HN 0.503 nan 8.380 nan 0.000 0.426 303 Y N 0.205 120.354 120.300 -0.253 0.000 2.133 303 Y HA -0.097 4.453 4.550 -0.000 0.000 0.287 303 Y C 2.122 177.948 175.900 -0.124 0.000 1.134 303 Y CA 1.409 59.400 58.100 -0.183 0.000 1.133 303 Y CB -0.478 37.822 38.460 -0.266 0.000 0.987 303 Y HN -0.073 nan 8.280 nan 0.000 0.502 304 V N 0.745 120.580 119.914 -0.132 0.000 2.392 304 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 304 V C 2.518 178.535 176.094 -0.129 0.000 1.059 304 V CA 1.904 64.068 62.300 -0.226 0.000 1.051 304 V CB -0.852 30.887 31.823 -0.141 0.000 0.658 304 V HN 0.518 nan 8.190 nan 0.000 0.455 305 L N 0.395 121.545 121.223 -0.122 0.000 2.043 305 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 305 L C 2.090 178.911 176.870 -0.082 0.000 1.075 305 L CA 1.980 56.779 54.840 -0.068 0.000 0.752 305 L CB -0.596 41.448 42.059 -0.026 0.000 0.891 305 L HN 0.507 nan 8.230 nan 0.000 0.432 306 G N -2.953 105.756 108.800 -0.151 0.000 3.233 306 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.227 306 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.227 306 G C 0.454 175.030 174.900 -0.540 0.000 1.175 306 G CA -0.187 44.745 45.100 -0.280 0.000 0.781 306 G HN 0.506 nan 8.290 nan 0.000 0.542 307 H N 0.080 119.006 119.070 -0.240 0.000 2.901 307 H HA 0.252 4.807 4.556 -0.000 0.000 0.227 307 H C 0.232 175.577 175.328 0.029 0.000 1.390 307 H CA -0.408 55.558 56.048 -0.137 0.000 1.120 307 H CB 0.356 29.970 29.762 -0.246 0.000 2.131 307 H HN 0.129 nan 8.280 nan 0.000 0.549 308 L N 0.000 121.263 121.223 0.067 0.000 2.949 308 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 308 L CA 0.000 54.894 54.840 0.091 0.000 0.813 308 L CB 0.000 42.084 42.059 0.042 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502