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 3be7_1_C DATA FIRST_RESID 5 DATA SEQUENCE DFLIKSKGYL DIQTGEIIKA DLLIRNGKIA EIGKINTKDA TVISIPDLIL DATA SEQUENCE IPGLMDSHVH IVGNDSKGEE SIADSSHMGT VWGVVNAEKT LMAGFTTVRN DATA SEQUENCE VGAANYADVS VRDAIERGVI NGPTMLVSGP ALGITGGHcD HNLLPPEFNY DATA SEQUENCE SSEGVVDSPW EARKMVRKNR KYGADLIKFc ATGGVMSRNT DVNAKQFTLE DATA SEQUENCE EMKAIVDEAH NHGMKVAAHA HGLIGIKAAI KAGVDSVEHA SFIDDETIDM DATA SEQUENCE AIKNNTVLSM DIFVSDYILG EGAKAGIREE SLNKERLVGK KQRENFMNAH DATA SEQUENCE RRGAIITFGT DAGIFDHGDN AKQFAYMVEW GMTPLEAIQA STIKTATLFG DATA SEQUENCE IENIGQIKEG FDADIVGVIE NPLANIRTLE EVAFVMKEGK VYKR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.075 176.300 -0.375 0.000 2.045 5 D CA 0.000 53.852 54.000 -0.247 0.000 0.868 5 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 6 F N 0.224 120.182 119.950 0.013 0.000 2.588 6 F HA 0.578 5.104 4.527 -0.000 0.000 0.310 6 F C -0.801 175.004 175.800 0.008 0.000 1.082 6 F CA -0.837 57.173 58.000 0.016 0.000 0.929 6 F CB 1.765 40.786 39.000 0.035 0.000 1.254 6 F HN 0.055 nan 8.300 nan 0.000 0.455 7 L N 5.096 126.481 121.223 0.270 0.000 2.377 7 L HA 0.507 4.847 4.340 -0.000 0.000 0.270 7 L C -0.814 176.082 176.870 0.043 0.000 0.991 7 L CA -0.338 54.571 54.840 0.115 0.000 0.851 7 L CB 0.983 43.089 42.059 0.078 0.000 1.218 7 L HN 0.444 nan 8.230 nan 0.000 0.420 8 I N 4.238 124.807 120.570 -0.002 0.000 2.315 8 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 8 I C 0.259 176.329 176.117 -0.078 0.000 1.006 8 I CA -0.549 60.696 61.300 -0.093 0.000 1.265 8 I CB 0.910 38.837 38.000 -0.121 0.000 1.387 8 I HN 0.371 nan 8.210 nan 0.000 0.475 9 K N 5.899 126.238 120.400 -0.101 0.000 2.473 9 K HA 0.365 4.685 4.320 -0.000 0.000 0.246 9 K C -0.330 176.217 176.600 -0.089 0.000 1.011 9 K CA -0.261 55.985 56.287 -0.068 0.000 0.984 9 K CB 1.933 34.405 32.500 -0.048 0.000 1.250 9 K HN 0.804 nan 8.250 nan 0.000 0.454 10 S N 0.664 116.323 115.700 -0.069 0.000 2.739 10 S HA 0.326 4.796 4.470 -0.000 0.000 0.306 10 S C 1.016 175.588 174.600 -0.045 0.000 1.115 10 S CA -0.847 57.306 58.200 -0.077 0.000 0.985 10 S CB 2.235 65.391 63.200 -0.073 0.000 1.133 10 S HN 0.527 nan 8.310 nan 0.000 0.541 11 K N 0.034 120.405 120.400 -0.048 0.000 2.209 11 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 11 K C 0.700 177.280 176.600 -0.033 0.000 1.048 11 K CA 1.043 57.307 56.287 -0.039 0.000 0.940 11 K CB -0.578 31.898 32.500 -0.041 0.000 0.729 11 K HN 0.934 nan 8.250 nan 0.000 0.451 12 G N -0.464 108.324 108.800 -0.020 0.000 2.352 12 G HA2 0.074 4.034 3.960 -0.000 0.000 0.303 12 G HA3 0.074 4.034 3.960 -0.000 0.000 0.303 12 G C -1.785 173.132 174.900 0.029 0.000 1.593 12 G CA -0.700 44.393 45.100 -0.012 0.000 0.963 12 G HN 0.203 nan 8.290 nan 0.000 0.685 13 Y N 0.561 120.835 120.300 -0.043 0.000 2.352 13 Y HA 0.809 5.358 4.550 -0.000 0.000 0.326 13 Y C 0.001 175.875 175.900 -0.042 0.000 1.166 13 Y CA -1.736 56.340 58.100 -0.041 0.000 1.182 13 Y CB 1.660 40.099 38.460 -0.035 0.000 1.216 13 Y HN 0.698 nan 8.280 nan 0.000 0.474 14 L N 4.736 125.970 121.223 0.019 0.000 2.281 14 L HA 0.273 4.613 4.340 -0.000 0.000 0.285 14 L C -0.311 176.577 176.870 0.029 0.000 1.074 14 L CA 0.042 54.842 54.840 -0.067 0.000 0.817 14 L CB 0.427 42.468 42.059 -0.030 0.000 1.168 14 L HN 0.850 nan 8.230 nan 0.000 0.434 15 D N 4.174 124.506 120.400 -0.113 0.000 2.343 15 D HA -0.015 4.625 4.640 -0.000 0.000 0.255 15 D C 0.870 177.170 176.300 -0.001 0.000 1.187 15 D CA -0.069 53.937 54.000 0.011 0.000 0.875 15 D CB 1.230 42.002 40.800 -0.048 0.000 1.136 15 D HN 0.736 nan 8.370 nan 0.000 0.469 16 I N 4.027 124.610 120.570 0.021 0.000 3.226 16 I HA -0.118 4.051 4.170 -0.000 0.000 0.277 16 I C 1.998 178.119 176.117 0.007 0.000 1.243 16 I CA 0.702 62.008 61.300 0.010 0.000 1.459 16 I CB 0.131 38.140 38.000 0.016 0.000 1.093 16 I HN 0.384 nan 8.210 nan 0.000 0.453 17 Q N -0.051 119.749 119.800 0.000 0.000 1.965 17 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 17 Q C 2.354 178.352 176.000 -0.003 0.000 0.981 17 Q CA 2.903 58.706 55.803 0.000 0.000 0.834 17 Q CB -0.467 28.268 28.738 -0.005 0.000 0.900 17 Q HN 0.616 nan 8.270 nan 0.000 0.426 18 T N -4.541 110.005 114.554 -0.015 0.000 2.937 18 T HA 0.188 4.538 4.350 -0.000 0.000 0.260 18 T C 1.470 176.155 174.700 -0.025 0.000 1.051 18 T CA 0.833 62.920 62.100 -0.022 0.000 1.141 18 T CB -0.007 68.840 68.868 -0.034 0.000 0.879 18 T HN 0.473 nan 8.240 nan 0.000 0.459 19 G N 0.772 109.553 108.800 -0.032 0.000 2.157 19 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 19 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 19 G C -0.250 174.616 174.900 -0.056 0.000 0.982 19 G CA 0.042 45.121 45.100 -0.035 0.000 0.650 19 G HN 0.678 nan 8.290 nan 0.000 0.527 20 E N -0.127 120.026 120.200 -0.077 0.000 2.151 20 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 20 E C 0.288 176.793 176.600 -0.159 0.000 0.936 20 E CA -0.861 55.480 56.400 -0.098 0.000 0.777 20 E CB 1.670 31.318 29.700 -0.086 0.000 1.108 20 E HN 0.354 nan 8.360 nan 0.000 0.401 21 I N 5.628 126.105 120.570 -0.154 0.000 2.389 21 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 21 I C -0.727 175.237 176.117 -0.256 0.000 1.117 21 I CA -0.115 61.062 61.300 -0.205 0.000 1.317 21 I CB -0.020 37.900 38.000 -0.134 0.000 1.431 21 I HN 0.516 nan 8.210 nan 0.000 0.521 22 I N 7.966 128.266 120.570 -0.449 0.000 2.529 22 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 22 I C 0.587 176.527 176.117 -0.295 0.000 1.082 22 I CA -0.229 60.819 61.300 -0.420 0.000 1.406 22 I CB 0.561 38.200 38.000 -0.603 0.000 1.405 22 I HN 0.482 nan 8.210 nan 0.000 0.548 23 K N 6.050 126.371 120.400 -0.132 0.000 2.284 23 K HA 0.640 4.960 4.320 -0.000 0.000 0.287 23 K C -0.666 175.945 176.600 0.018 0.000 1.081 23 K CA -0.092 56.168 56.287 -0.046 0.000 0.910 23 K CB 1.064 33.541 32.500 -0.039 0.000 1.088 23 K HN 0.790 nan 8.250 nan 0.000 0.478 24 A N 3.556 126.430 122.820 0.091 0.000 2.529 24 A HA 0.530 4.849 4.320 -0.000 0.000 0.296 24 A C -1.709 175.927 177.584 0.088 0.000 1.205 24 A CA -0.852 51.253 52.037 0.113 0.000 0.671 24 A CB 1.175 20.294 19.000 0.197 0.000 1.301 24 A HN 0.571 nan 8.150 nan 0.000 0.450 25 D N 0.527 120.959 120.400 0.054 0.000 2.481 25 D HA 0.578 5.218 4.640 -0.000 0.000 0.244 25 D C -1.136 175.166 176.300 0.004 0.000 1.057 25 D CA 0.007 54.020 54.000 0.022 0.000 0.848 25 D CB 1.731 42.538 40.800 0.012 0.000 1.388 25 D HN 0.417 nan 8.370 nan 0.000 0.475 26 L N 1.789 123.004 121.223 -0.013 0.000 2.280 26 L HA 0.372 4.711 4.340 -0.000 0.000 0.287 26 L C -0.292 176.586 176.870 0.013 0.000 1.023 26 L CA -0.994 53.829 54.840 -0.029 0.000 0.819 26 L CB 1.293 43.313 42.059 -0.065 0.000 1.212 26 L HN 0.111 nan 8.230 nan 0.000 0.420 27 L N 5.475 126.709 121.223 0.018 0.000 2.281 27 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 27 L C -0.530 176.376 176.870 0.060 0.000 1.074 27 L CA 0.228 55.096 54.840 0.046 0.000 0.817 27 L CB 0.453 42.531 42.059 0.031 0.000 1.168 27 L HN 0.351 nan 8.230 nan 0.000 0.434 28 I N 6.304 126.938 120.570 0.108 0.000 2.382 28 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 28 I C -0.138 176.036 176.117 0.095 0.000 1.007 28 I CA -0.364 61.012 61.300 0.128 0.000 1.142 28 I CB 1.100 39.233 38.000 0.221 0.000 1.289 28 I HN 0.746 nan 8.210 nan 0.000 0.453 29 R N 4.015 124.550 120.500 0.058 0.000 2.744 29 R HA 0.578 4.918 4.340 -0.000 0.000 0.279 29 R C -0.312 176.006 176.300 0.029 0.000 0.977 29 R CA -0.614 55.501 56.100 0.025 0.000 0.906 29 R CB 0.962 31.265 30.300 0.005 0.000 1.197 29 R HN 0.343 nan 8.270 nan 0.000 0.463 30 N N 0.725 119.434 118.700 0.014 0.000 2.708 30 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 30 N C 0.751 176.282 175.510 0.035 0.000 1.097 30 N CA 1.958 55.018 53.050 0.017 0.000 0.710 30 N CB -1.137 37.358 38.487 0.012 0.000 1.032 30 N HN 1.174 nan 8.380 nan 0.000 0.551 31 G N -2.075 106.757 108.800 0.053 0.000 2.184 31 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 31 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 31 G C 0.016 174.960 174.900 0.073 0.000 0.975 31 G CA 0.977 46.119 45.100 0.070 0.000 0.642 31 G HN 0.589 nan 8.290 nan 0.000 0.536 32 K N -0.531 119.910 120.400 0.068 0.000 2.281 32 K HA 0.713 5.033 4.320 -0.000 0.000 0.242 32 K C 0.111 176.756 176.600 0.075 0.000 0.971 32 K CA -1.176 55.155 56.287 0.074 0.000 0.834 32 K CB 1.869 34.406 32.500 0.063 0.000 1.181 32 K HN 0.113 nan 8.250 nan 0.000 0.435 33 I N 2.554 123.171 120.570 0.078 0.000 2.406 33 I HA 0.006 4.176 4.170 -0.000 0.000 0.293 33 I C 0.950 177.090 176.117 0.039 0.000 1.101 33 I CA 0.067 61.395 61.300 0.046 0.000 1.334 33 I CB 0.925 38.932 38.000 0.012 0.000 1.421 33 I HN 0.819 nan 8.210 nan 0.000 0.513 34 A N 5.685 128.524 122.820 0.031 0.000 1.887 34 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 34 A C 0.810 178.403 177.584 0.015 0.000 1.198 34 A CA 0.842 52.895 52.037 0.027 0.000 0.628 34 A CB 0.168 19.184 19.000 0.026 0.000 0.847 34 A HN 0.693 nan 8.150 nan 0.000 0.449 35 E N -1.011 119.192 120.200 0.005 0.000 2.308 35 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 35 E C -1.843 174.745 176.600 -0.020 0.000 0.890 35 E CA -0.457 55.941 56.400 -0.003 0.000 0.754 35 E CB 2.127 31.831 29.700 0.006 0.000 1.207 35 E HN 0.339 nan 8.360 nan 0.000 0.426 36 I N 1.916 122.470 120.570 -0.026 0.000 2.433 36 I HA 0.706 4.876 4.170 -0.000 0.000 0.292 36 I C 0.637 176.763 176.117 0.016 0.000 1.001 36 I CA -0.231 61.052 61.300 -0.028 0.000 1.119 36 I CB 1.793 39.750 38.000 -0.073 0.000 1.289 36 I HN 0.748 nan 8.210 nan 0.000 0.438 37 G N 5.202 114.021 108.800 0.031 0.000 2.553 37 G HA2 0.113 4.072 3.960 -0.000 0.000 0.106 37 G HA3 0.113 4.072 3.960 -0.000 0.000 0.106 37 G C -1.395 173.524 174.900 0.030 0.000 1.126 37 G CA -0.797 44.326 45.100 0.038 0.000 1.075 37 G HN 0.394 nan 8.290 nan 0.000 0.472 38 K N 0.660 121.072 120.400 0.021 0.000 2.339 38 K HA 0.610 4.930 4.320 -0.000 0.000 0.264 38 K C -0.911 175.697 176.600 0.013 0.000 0.986 38 K CA -0.333 55.964 56.287 0.015 0.000 0.866 38 K CB 1.472 33.979 32.500 0.012 0.000 1.103 38 K HN 0.386 nan 8.250 nan 0.000 0.441 39 I N 1.066 121.643 120.570 0.012 0.000 2.648 39 I HA 0.236 4.406 4.170 -0.000 0.000 0.304 39 I C -0.180 175.943 176.117 0.011 0.000 1.009 39 I CA -1.120 60.187 61.300 0.012 0.000 1.114 39 I CB 1.152 39.160 38.000 0.013 0.000 1.293 39 I HN 0.314 nan 8.210 nan 0.000 0.449 40 N N 1.971 120.676 118.700 0.009 0.000 2.423 40 N HA 0.037 4.777 4.740 -0.000 0.000 0.275 40 N C 0.042 175.557 175.510 0.010 0.000 1.283 40 N CA 0.160 53.215 53.050 0.008 0.000 0.932 40 N CB 0.155 38.646 38.487 0.006 0.000 1.185 40 N HN 0.689 nan 8.380 nan 0.000 0.483 41 T N 1.580 116.140 114.554 0.010 0.000 3.121 41 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 41 T C 1.094 175.801 174.700 0.011 0.000 0.942 41 T CA 0.145 62.254 62.100 0.014 0.000 1.158 41 T CB -0.187 68.689 68.868 0.015 0.000 0.963 41 T HN 0.434 nan 8.240 nan 0.000 0.660 42 K N 2.525 122.930 120.400 0.009 0.000 2.056 42 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 42 K C 1.068 177.669 176.600 0.001 0.000 1.035 42 K CA 1.694 57.983 56.287 0.004 0.000 0.955 42 K CB 0.357 32.858 32.500 0.001 0.000 0.769 42 K HN 0.770 nan 8.250 nan 0.000 0.447 43 D N -2.391 118.008 120.400 -0.001 0.000 2.337 43 D HA 0.173 4.813 4.640 -0.000 0.000 0.349 43 D C -0.434 175.859 176.300 -0.011 0.000 1.123 43 D CA -0.414 53.583 54.000 -0.006 0.000 0.887 43 D CB 0.343 41.136 40.800 -0.011 0.000 1.396 43 D HN 0.155 nan 8.370 nan 0.000 0.510 44 A N 0.648 123.461 122.820 -0.011 0.000 2.282 44 A HA 0.653 4.973 4.320 -0.000 0.000 0.319 44 A C 0.363 177.955 177.584 0.013 0.000 1.121 44 A CA -0.426 51.594 52.037 -0.029 0.000 0.836 44 A CB 0.538 19.509 19.000 -0.048 0.000 1.146 44 A HN 0.068 nan 8.150 nan 0.000 0.494 45 T N 0.926 115.485 114.554 0.008 0.000 2.919 45 T HA 0.408 4.757 4.350 -0.000 0.000 0.302 45 T C 0.023 174.881 174.700 0.264 0.000 1.031 45 T CA -0.188 61.988 62.100 0.127 0.000 1.127 45 T CB 0.531 69.496 68.868 0.160 0.000 0.952 45 T HN 0.437 nan 8.240 nan 0.000 0.540 46 V N 4.118 124.137 119.914 0.176 0.000 2.370 46 V HA 0.342 4.462 4.120 -0.000 0.000 0.283 46 V C 0.236 176.368 176.094 0.064 0.000 1.023 46 V CA -0.837 61.533 62.300 0.116 0.000 0.857 46 V CB 0.934 32.788 31.823 0.053 0.000 0.985 46 V HN 0.774 nan 8.190 nan 0.000 0.443 47 I N 3.856 124.417 120.570 -0.014 0.000 2.294 47 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 47 I C 0.766 176.805 176.117 -0.130 0.000 1.098 47 I CA 0.551 61.772 61.300 -0.132 0.000 1.277 47 I CB 0.994 38.820 38.000 -0.290 0.000 1.434 47 I HN 0.600 nan 8.210 nan 0.000 0.498 48 S N 7.875 123.519 115.700 -0.094 0.000 2.416 48 S HA 0.473 4.942 4.470 -0.000 0.000 0.287 48 S C -0.087 174.441 174.600 -0.119 0.000 1.139 48 S CA -0.444 57.704 58.200 -0.087 0.000 1.058 48 S CB 0.196 63.367 63.200 -0.047 0.000 0.967 48 S HN 0.601 nan 8.310 nan 0.000 0.495 49 I N 7.739 128.221 120.570 -0.146 0.000 2.914 49 I HA 0.350 4.520 4.170 -0.000 0.000 0.303 49 I C -2.473 173.561 176.117 -0.139 0.000 1.553 49 I CA -1.919 59.267 61.300 -0.190 0.000 0.799 49 I CB 1.609 39.385 38.000 -0.375 0.000 2.056 49 I HN 0.464 nan 8.210 nan 0.000 0.613 50 P HA 0.097 nan 4.420 nan 0.000 0.230 50 P C 0.634 177.900 177.300 -0.056 0.000 1.168 50 P CA 0.864 63.924 63.100 -0.066 0.000 0.793 50 P CB 0.291 31.962 31.700 -0.048 0.000 0.851 51 D N -0.800 119.568 120.400 -0.055 0.000 2.350 51 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 51 D C 0.507 176.781 176.300 -0.044 0.000 1.031 51 D CA 0.352 54.327 54.000 -0.041 0.000 0.861 51 D CB 0.607 41.389 40.800 -0.031 0.000 0.926 51 D HN 0.220 nan 8.370 nan 0.000 0.520 52 L N 1.620 122.807 121.223 -0.061 0.000 2.282 52 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 52 L C -0.093 176.747 176.870 -0.050 0.000 1.033 52 L CA -0.788 54.019 54.840 -0.055 0.000 0.807 52 L CB 1.832 43.846 42.059 -0.075 0.000 1.209 52 L HN -0.316 nan 8.230 nan 0.000 0.423 53 I N 4.023 124.573 120.570 -0.033 0.000 2.441 53 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 53 I C -0.258 175.857 176.117 -0.003 0.000 1.049 53 I CA -0.034 61.252 61.300 -0.025 0.000 1.381 53 I CB 1.010 38.988 38.000 -0.036 0.000 1.409 53 I HN 0.293 nan 8.210 nan 0.000 0.523 54 L N 8.031 129.270 121.223 0.027 0.000 2.262 54 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 54 L C -0.118 176.798 176.870 0.077 0.000 1.035 54 L CA -0.159 54.719 54.840 0.063 0.000 0.820 54 L CB 0.766 42.870 42.059 0.075 0.000 1.204 54 L HN 0.440 nan 8.230 nan 0.000 0.424 55 I N 1.614 122.206 120.570 0.038 0.000 2.750 55 I HA 0.740 4.910 4.170 -0.000 0.000 0.308 55 I C -2.455 173.671 176.117 0.015 0.000 1.016 55 I CA -2.644 58.664 61.300 0.013 0.000 1.098 55 I CB 1.730 39.694 38.000 -0.060 0.000 1.279 55 I HN 0.335 nan 8.210 nan 0.000 0.454 56 P HA 0.134 nan 4.420 nan 0.000 0.269 56 P C -0.006 177.282 177.300 -0.020 0.000 1.209 56 P CA -0.002 63.108 63.100 0.016 0.000 0.776 56 P CB 0.424 32.143 31.700 0.032 0.000 0.876 57 G N 2.811 111.610 108.800 -0.003 0.000 2.353 57 G HA2 0.190 4.150 3.960 -0.000 0.000 0.239 57 G HA3 0.190 4.150 3.960 -0.000 0.000 0.239 57 G C -0.171 174.697 174.900 -0.054 0.000 1.295 57 G CA -0.365 44.712 45.100 -0.038 0.000 0.884 57 G HN 0.385 nan 8.290 nan 0.000 0.537 58 L N 1.490 122.601 121.223 -0.187 0.000 2.466 58 L HA 0.489 4.829 4.340 -0.000 0.000 0.257 58 L C 0.869 177.785 176.870 0.077 0.000 1.189 58 L CA -0.173 54.520 54.840 -0.245 0.000 0.813 58 L CB 0.837 42.396 42.059 -0.833 0.000 1.118 58 L HN 0.361 nan 8.230 nan 0.000 0.471 59 M N 0.839 120.617 119.600 0.296 0.000 2.658 59 M HA 0.447 4.927 4.480 -0.000 0.000 0.295 59 M C -1.511 175.216 176.300 0.711 0.000 1.248 59 M CA -0.676 54.933 55.300 0.515 0.000 0.843 59 M CB 2.437 35.230 32.600 0.322 0.000 1.749 59 M HN 0.400 nan 8.290 nan 0.000 0.464 60 D N 0.237 121.007 120.400 0.618 0.000 2.764 60 D HA 0.243 4.883 4.640 -0.000 0.000 0.227 60 D C -0.225 176.306 176.300 0.386 0.000 1.347 60 D CA -0.069 54.209 54.000 0.462 0.000 0.953 60 D CB 1.676 42.578 40.800 0.169 0.000 1.476 60 D HN 0.668 nan 8.370 nan 0.000 0.585 61 S N 2.291 118.198 115.700 0.345 0.000 2.605 61 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 61 S C 0.450 175.140 174.600 0.149 0.000 0.958 61 S CA 0.025 58.443 58.200 0.363 0.000 0.919 61 S CB -0.109 63.306 63.200 0.359 0.000 0.780 61 S HN 0.547 nan 8.310 nan 0.000 0.507 62 H N 0.603 119.644 119.070 -0.049 0.000 2.895 62 H HA 0.514 5.069 4.556 -0.000 0.000 0.282 62 H C -1.010 174.197 175.328 -0.202 0.000 1.338 62 H CA -0.566 55.388 56.048 -0.157 0.000 1.595 62 H CB 1.103 30.759 29.762 -0.177 0.000 1.771 62 H HN 0.266 nan 8.280 nan 0.000 0.573 63 V N 0.712 120.457 119.914 -0.283 0.000 2.914 63 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 63 V C -0.485 175.342 176.094 -0.446 0.000 1.084 63 V CA -0.803 61.355 62.300 -0.236 0.000 0.963 63 V CB 2.404 34.174 31.823 -0.089 0.000 1.025 63 V HN 0.684 nan 8.190 nan 0.000 0.432 64 H N 3.366 122.436 119.070 0.001 0.000 2.530 64 H HA 0.498 5.054 4.556 -0.000 0.000 0.246 64 H C 0.664 176.025 175.328 0.056 0.000 1.346 64 H CA -0.253 55.789 56.048 -0.010 0.000 1.424 64 H CB 1.551 31.292 29.762 -0.036 0.000 1.445 64 H HN 0.670 nan 8.280 nan 0.000 0.511 65 I N 1.085 121.658 120.570 0.006 0.000 2.353 65 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 65 I C 1.124 177.157 176.117 -0.139 0.000 1.119 65 I CA 0.949 62.101 61.300 -0.247 0.000 1.417 65 I CB 0.566 38.419 38.000 -0.245 0.000 1.078 65 I HN 0.188 nan 8.210 nan 0.000 0.421 66 V N 0.637 120.528 119.914 -0.038 0.000 2.439 66 V HA 0.824 4.944 4.120 -0.000 0.000 0.282 66 V C -0.171 175.923 176.094 -0.001 0.000 1.039 66 V CA 0.099 62.395 62.300 -0.007 0.000 0.913 66 V CB 0.680 32.498 31.823 -0.009 0.000 0.983 66 V HN 0.310 nan 8.190 nan 0.000 0.460 67 G N 3.868 112.670 108.800 0.003 0.000 2.352 67 G HA2 0.096 4.056 3.960 -0.000 0.000 0.303 67 G HA3 0.096 4.056 3.960 -0.000 0.000 0.303 67 G C -1.538 173.309 174.900 -0.089 0.000 1.593 67 G CA -0.786 44.286 45.100 -0.047 0.000 0.963 67 G HN 1.062 nan 8.290 nan 0.000 0.685 68 N N 0.693 119.323 118.700 -0.116 0.000 2.401 68 N HA 0.279 5.019 4.740 -0.000 0.000 0.255 68 N C 0.164 175.387 175.510 -0.478 0.000 1.110 68 N CA -0.402 52.540 53.050 -0.181 0.000 0.949 68 N CB 1.099 39.573 38.487 -0.021 0.000 1.110 68 N HN 0.423 nan 8.380 nan 0.000 0.490 69 D N 0.841 120.513 120.400 -1.213 0.000 2.349 69 D HA 0.057 4.696 4.640 -0.000 0.000 0.214 69 D C -0.206 175.623 176.300 -0.784 0.000 1.063 69 D CA 0.231 53.511 54.000 -1.199 0.000 0.847 69 D CB 0.334 40.116 40.800 -1.697 0.000 0.933 69 D HN 0.351 nan 8.370 nan 0.000 0.513 70 S N 0.679 116.211 115.700 -0.279 0.000 2.580 70 S HA 0.312 4.781 4.470 -0.000 0.000 0.274 70 S C 0.353 174.961 174.600 0.014 0.000 1.329 70 S CA -0.066 58.217 58.200 0.137 0.000 1.036 70 S CB 1.751 65.167 63.200 0.359 0.000 0.919 70 S HN 0.017 nan 8.310 nan 0.000 0.515 71 K N 0.185 120.609 120.400 0.040 0.000 2.469 71 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 71 K C 0.310 176.922 176.600 0.020 0.000 0.939 71 K CA -0.076 56.214 56.287 0.006 0.000 0.812 71 K CB 2.019 34.513 32.500 -0.011 0.000 1.301 71 K HN 0.857 nan 8.250 nan 0.000 0.433 72 G N 1.304 110.107 108.800 0.005 0.000 2.464 72 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 72 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 72 G C 0.352 175.255 174.900 0.005 0.000 1.186 72 G CA 0.003 45.106 45.100 0.006 0.000 1.010 72 G HN 0.630 nan 8.290 nan 0.000 0.585 73 E N 0.978 121.183 120.200 0.009 0.000 2.112 73 E HA 0.031 4.380 4.350 -0.000 0.000 0.190 73 E C 2.332 178.938 176.600 0.010 0.000 0.979 73 E CA 1.451 57.855 56.400 0.006 0.000 0.814 73 E CB -0.074 29.630 29.700 0.006 0.000 0.762 73 E HN 0.707 nan 8.360 nan 0.000 0.460 74 E N 0.742 120.954 120.200 0.019 0.000 2.204 74 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 74 E C 1.858 178.475 176.600 0.028 0.000 0.989 74 E CA 1.317 57.732 56.400 0.024 0.000 0.824 74 E CB -0.075 29.645 29.700 0.033 0.000 0.756 74 E HN 0.107 nan 8.360 nan 0.000 0.477 75 S N -0.077 115.641 115.700 0.030 0.000 2.575 75 S HA 0.081 4.551 4.470 -0.000 0.000 0.215 75 S C 1.716 176.325 174.600 0.016 0.000 0.966 75 S CA -0.277 57.946 58.200 0.038 0.000 0.911 75 S CB -0.043 63.187 63.200 0.049 0.000 0.780 75 S HN 0.154 nan 8.310 nan 0.000 0.514 76 I N 1.962 122.534 120.570 0.003 0.000 2.353 76 I HA 0.196 4.366 4.170 -0.000 0.000 0.248 76 I C 2.132 178.238 176.117 -0.019 0.000 1.119 76 I CA 1.110 62.402 61.300 -0.013 0.000 1.417 76 I CB -0.246 37.743 38.000 -0.018 0.000 1.078 76 I HN 0.408 nan 8.210 nan 0.000 0.421 77 A N -0.706 122.109 122.820 -0.008 0.000 2.460 77 A HA 0.176 4.496 4.320 -0.000 0.000 0.258 77 A C 0.268 177.852 177.584 -0.001 0.000 1.300 77 A CA -0.319 51.712 52.037 -0.010 0.000 0.913 77 A CB -0.624 18.374 19.000 -0.004 0.000 1.031 77 A HN 0.227 nan 8.150 nan 0.000 0.512 78 D N 1.754 122.159 120.400 0.008 0.000 2.424 78 D HA 0.217 4.857 4.640 -0.000 0.000 0.244 78 D C 1.027 177.341 176.300 0.022 0.000 1.134 78 D CA 0.565 54.582 54.000 0.028 0.000 0.881 78 D CB 1.132 41.962 40.800 0.049 0.000 1.191 78 D HN 0.426 nan 8.370 nan 0.000 0.445 79 S N 0.889 116.617 115.700 0.047 0.000 2.596 79 S HA 0.008 4.478 4.470 -0.000 0.000 0.260 79 S C 1.482 176.103 174.600 0.035 0.000 1.336 79 S CA 0.095 58.331 58.200 0.061 0.000 0.993 79 S CB 0.865 64.152 63.200 0.146 0.000 0.923 79 S HN 0.413 nan 8.310 nan 0.000 0.567 80 S N 0.045 115.724 115.700 -0.035 0.000 2.469 80 S HA -0.145 4.324 4.470 -0.000 0.000 0.238 80 S C 1.395 175.900 174.600 -0.158 0.000 0.998 80 S CA 0.855 58.977 58.200 -0.130 0.000 0.957 80 S CB -0.962 62.108 63.200 -0.217 0.000 0.764 80 S HN 0.841 nan 8.310 nan 0.000 0.514 81 H N -0.202 118.876 119.070 0.013 0.000 2.529 81 H HA 0.181 4.737 4.556 -0.000 0.000 0.277 81 H C 1.850 177.199 175.328 0.035 0.000 0.999 81 H CA 1.272 57.330 56.048 0.017 0.000 1.256 81 H CB -0.174 29.590 29.762 0.005 0.000 1.402 81 H HN 0.453 nan 8.280 nan 0.000 0.566 82 M N 0.745 120.436 119.600 0.151 0.000 2.175 82 M HA -0.015 4.464 4.480 -0.000 0.000 0.264 82 M C 2.394 178.848 176.300 0.257 0.000 1.063 82 M CA 1.364 56.767 55.300 0.171 0.000 1.119 82 M CB -0.611 32.100 32.600 0.185 0.000 1.377 82 M HN 0.173 nan 8.290 nan 0.000 0.415 83 G N -1.734 107.171 108.800 0.174 0.000 2.448 83 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.219 83 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.219 83 G C 1.374 176.353 174.900 0.132 0.000 1.127 83 G CA 1.388 46.579 45.100 0.152 0.000 0.766 83 G HN 0.513 nan 8.290 nan 0.000 0.552 84 T N 0.648 115.253 114.554 0.085 0.000 2.851 84 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 84 T C 2.557 177.296 174.700 0.065 0.000 1.043 84 T CA 0.880 63.017 62.100 0.062 0.000 1.140 84 T CB -0.158 68.742 68.868 0.053 0.000 0.872 84 T HN 0.056 nan 8.240 nan 0.000 0.446 85 V N 0.185 120.134 119.914 0.058 0.000 2.255 85 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 85 V C 2.109 178.165 176.094 -0.062 0.000 1.051 85 V CA 1.609 63.890 62.300 -0.033 0.000 1.018 85 V CB -0.773 30.990 31.823 -0.099 0.000 0.641 85 V HN 0.595 nan 8.190 nan 0.000 0.445 86 W N 0.455 121.745 121.300 -0.017 0.000 2.342 86 W HA -0.100 4.560 4.660 -0.001 0.000 0.297 86 W C 2.501 178.981 176.519 -0.066 0.000 1.213 86 W CA 1.241 58.567 57.345 -0.031 0.000 1.251 86 W CB -0.796 28.650 29.460 -0.024 0.000 1.136 86 W HN 0.322 nan 8.180 nan 0.000 0.526 87 G N -0.025 108.872 108.800 0.162 0.000 2.440 87 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 87 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 87 G C 1.402 176.300 174.900 -0.003 0.000 1.154 87 G CA 1.619 46.742 45.100 0.038 0.000 0.767 87 G HN 0.154 nan 8.290 nan 0.000 0.552 88 V N 0.620 120.536 119.914 0.003 0.000 2.287 88 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 88 V C 3.031 179.112 176.094 -0.022 0.000 1.053 88 V CA 1.732 64.020 62.300 -0.019 0.000 1.027 88 V CB -0.656 31.150 31.823 -0.029 0.000 0.646 88 V HN 0.264 nan 8.190 nan 0.000 0.447 89 V N 0.730 120.638 119.914 -0.010 0.000 2.307 89 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 89 V C 2.261 178.377 176.094 0.036 0.000 1.045 89 V CA 2.134 64.438 62.300 0.006 0.000 1.024 89 V CB -0.901 30.918 31.823 -0.007 0.000 0.651 89 V HN 0.573 nan 8.190 nan 0.000 0.449 90 N N 0.616 119.331 118.700 0.025 0.000 2.309 90 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 90 N C 1.831 177.243 175.510 -0.163 0.000 1.018 90 N CA 1.451 54.427 53.050 -0.122 0.000 0.876 90 N CB -0.396 37.824 38.487 -0.445 0.000 0.972 90 N HN 0.510 nan 8.380 nan 0.000 0.434 91 A N 1.324 124.076 122.820 -0.114 0.000 1.873 91 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 91 A C 2.223 179.771 177.584 -0.059 0.000 1.186 91 A CA 1.670 53.653 52.037 -0.089 0.000 0.616 91 A CB -0.638 18.319 19.000 -0.073 0.000 0.823 91 A HN 0.387 nan 8.150 nan 0.000 0.442 92 E N 0.075 120.250 120.200 -0.042 0.000 2.038 92 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 92 E C 1.907 178.510 176.600 0.004 0.000 1.000 92 E CA 1.745 58.127 56.400 -0.029 0.000 0.803 92 E CB -0.184 29.512 29.700 -0.008 0.000 0.750 92 E HN 0.569 nan 8.360 nan 0.000 0.448 93 K N -0.580 119.840 120.400 0.033 0.000 2.281 93 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 93 K C 2.040 178.699 176.600 0.099 0.000 1.046 93 K CA 1.611 57.945 56.287 0.078 0.000 0.938 93 K CB -0.004 32.563 32.500 0.112 0.000 0.737 93 K HN 0.194 nan 8.250 nan 0.000 0.458 94 T N 1.090 115.685 114.554 0.067 0.000 2.852 94 T HA -0.053 4.297 4.350 -0.000 0.000 0.256 94 T C 1.613 176.406 174.700 0.155 0.000 1.038 94 T CA 0.513 62.676 62.100 0.104 0.000 1.141 94 T CB -0.087 68.804 68.868 0.039 0.000 0.869 94 T HN 0.067 nan 8.240 nan 0.000 0.439 95 L N 1.208 122.459 121.223 0.047 0.000 2.046 95 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 95 L C 2.091 178.968 176.870 0.010 0.000 1.077 95 L CA 1.704 56.535 54.840 -0.016 0.000 0.747 95 L CB -0.671 41.266 42.059 -0.204 0.000 0.896 95 L HN 0.123 nan 8.230 nan 0.000 0.432 96 M N -0.589 119.027 119.600 0.028 0.000 2.279 96 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 96 M C 2.129 178.485 176.300 0.094 0.000 1.062 96 M CA 1.407 56.740 55.300 0.055 0.000 1.099 96 M CB -1.705 30.932 32.600 0.062 0.000 1.394 96 M HN 0.436 nan 8.290 nan 0.000 0.426 97 A N -0.949 121.969 122.820 0.164 0.000 2.238 97 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 97 A C 1.688 179.404 177.584 0.221 0.000 1.177 97 A CA 0.966 53.148 52.037 0.242 0.000 0.804 97 A CB -0.635 18.578 19.000 0.355 0.000 0.823 97 A HN 0.626 nan 8.150 nan 0.000 0.482 98 G N -2.186 106.683 108.800 0.116 0.000 2.179 98 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 98 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 98 G C -0.099 174.703 174.900 -0.163 0.000 0.990 98 G CA -0.131 44.927 45.100 -0.070 0.000 0.646 98 G HN 0.330 nan 8.290 nan 0.000 0.517 99 F N 2.057 122.041 119.950 0.057 0.000 2.371 99 F HA 0.499 5.026 4.527 -0.000 0.000 0.363 99 F C 1.642 177.468 175.800 0.043 0.000 1.122 99 F CA 0.383 58.432 58.000 0.081 0.000 1.129 99 F CB 1.771 40.847 39.000 0.128 0.000 1.173 99 F HN 0.086 nan 8.300 nan 0.000 0.489 100 T N -2.303 112.350 114.554 0.165 0.000 3.001 100 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 100 T C 0.443 175.212 174.700 0.115 0.000 1.040 100 T CA 0.034 62.188 62.100 0.089 0.000 0.985 100 T CB 0.118 69.018 68.868 0.053 0.000 1.011 100 T HN 0.404 nan 8.240 nan 0.000 0.509 101 T N 2.219 116.889 114.554 0.194 0.000 3.109 101 T HA 0.628 4.978 4.350 -0.000 0.000 0.311 101 T C -0.730 174.140 174.700 0.283 0.000 1.011 101 T CA -0.698 61.526 62.100 0.207 0.000 1.026 101 T CB 2.003 71.031 68.868 0.267 0.000 1.047 101 T HN 0.414 nan 8.240 nan 0.000 0.448 102 V N 1.038 121.018 119.914 0.109 0.000 3.126 102 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 102 V C -0.637 175.294 176.094 -0.272 0.000 1.138 102 V CA -1.523 60.807 62.300 0.049 0.000 1.034 102 V CB 2.279 34.125 31.823 0.038 0.000 1.075 102 V HN 0.791 nan 8.190 nan 0.000 0.442 103 R N 1.724 122.049 120.500 -0.291 0.000 2.320 103 R HA 0.448 4.788 4.340 -0.000 0.000 0.319 103 R C -0.618 175.525 176.300 -0.261 0.000 0.969 103 R CA -0.350 55.511 56.100 -0.399 0.000 0.857 103 R CB 0.706 30.731 30.300 -0.458 0.000 1.160 103 R HN 0.958 nan 8.270 nan 0.000 0.491 104 N N 1.747 120.306 118.700 -0.236 0.000 2.488 104 N HA 0.073 4.813 4.740 -0.000 0.000 0.274 104 N C -0.225 175.134 175.510 -0.252 0.000 1.111 104 N CA 0.018 52.928 53.050 -0.234 0.000 0.974 104 N CB 1.514 39.911 38.487 -0.150 0.000 1.089 104 N HN 0.278 nan 8.380 nan 0.000 0.465 105 V N 1.922 121.605 119.914 -0.384 0.000 3.078 105 V HA 0.542 4.662 4.120 -0.000 0.000 0.344 105 V C -0.033 175.966 176.094 -0.159 0.000 1.409 105 V CA 0.339 62.410 62.300 -0.381 0.000 1.146 105 V CB -0.171 31.258 31.823 -0.657 0.000 1.126 105 V HN 0.853 nan 8.190 nan 0.000 0.513 106 G N 0.467 109.268 108.800 0.002 0.000 2.046 106 G HA2 0.537 4.497 3.960 -0.000 0.000 0.180 106 G HA3 0.537 4.497 3.960 -0.000 0.000 0.180 106 G C -0.595 174.367 174.900 0.102 0.000 1.990 106 G CA 0.201 45.361 45.100 0.100 0.000 0.997 106 G HN 0.670 nan 8.290 nan 0.000 0.592 107 A N 0.995 123.817 122.820 0.002 0.000 2.889 107 A HA 1.119 5.439 4.320 -0.000 0.000 0.235 107 A C 0.456 177.971 177.584 -0.116 0.000 1.307 107 A CA -0.005 52.007 52.037 -0.041 0.000 0.917 107 A CB 1.266 20.242 19.000 -0.040 0.000 1.546 107 A HN 2.444 nan 8.150 nan 0.000 0.472 108 A N -1.382 121.354 122.820 -0.140 0.000 2.454 108 A HA 0.637 4.957 4.320 -0.000 0.000 0.302 108 A C 0.022 177.466 177.584 -0.233 0.000 1.079 108 A CA -0.206 51.715 52.037 -0.193 0.000 0.731 108 A CB 0.580 19.497 19.000 -0.137 0.000 1.299 108 A HN 1.223 nan 8.150 nan 0.000 0.413 109 N N -0.468 118.044 118.700 -0.314 0.000 2.863 109 N HA -0.258 4.482 4.740 -0.000 0.000 0.245 109 N C -0.539 174.896 175.510 -0.124 0.000 1.001 109 N CA 1.753 54.667 53.050 -0.227 0.000 0.901 109 N CB -1.670 36.728 38.487 -0.149 0.000 1.124 109 N HN 1.167 nan 8.380 nan 0.000 0.582 110 Y N -3.040 117.225 120.300 -0.058 0.000 4.177 110 Y HA -0.290 4.260 4.550 -0.000 0.000 0.227 110 Y C 1.541 177.419 175.900 -0.037 0.000 1.154 110 Y CA 0.810 58.888 58.100 -0.037 0.000 1.887 110 Y CB -2.158 36.280 38.460 -0.036 0.000 1.594 110 Y HN 0.405 nan 8.280 nan 0.000 0.668 111 A N 0.374 123.201 122.820 0.011 0.000 1.930 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 111 A C 2.076 179.668 177.584 0.013 0.000 1.175 111 A CA 1.674 53.711 52.037 0.000 0.000 0.627 111 A CB -0.362 18.611 19.000 -0.046 0.000 0.815 111 A HN 0.599 nan 8.150 nan 0.000 0.443 112 D N 0.528 120.932 120.400 0.006 0.000 2.123 112 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 112 D C 1.861 178.177 176.300 0.027 0.000 0.992 112 D CA 1.838 55.841 54.000 0.005 0.000 0.833 112 D CB -1.333 39.461 40.800 -0.009 0.000 0.954 112 D HN 0.532 nan 8.370 nan 0.000 0.455 113 V N 0.083 120.041 119.914 0.073 0.000 2.515 113 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 113 V C 2.096 178.220 176.094 0.050 0.000 1.058 113 V CA 2.133 64.477 62.300 0.073 0.000 1.064 113 V CB -0.488 31.404 31.823 0.115 0.000 0.675 113 V HN 0.160 nan 8.190 nan 0.000 0.461 114 S N 0.474 116.206 115.700 0.054 0.000 2.348 114 S HA -0.145 4.325 4.470 -0.000 0.000 0.221 114 S C 1.936 176.549 174.600 0.022 0.000 1.033 114 S CA 1.737 59.960 58.200 0.038 0.000 1.010 114 S CB -0.410 62.816 63.200 0.042 0.000 0.891 114 S HN 0.547 nan 8.310 nan 0.000 0.442 115 V N 2.461 122.384 119.914 0.014 0.000 2.287 115 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 115 V C 2.578 178.668 176.094 -0.005 0.000 1.053 115 V CA 2.039 64.339 62.300 0.000 0.000 1.027 115 V CB -0.732 31.084 31.823 -0.011 0.000 0.646 115 V HN 0.425 nan 8.190 nan 0.000 0.447 116 R N 0.198 120.694 120.500 -0.007 0.000 2.096 116 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 116 R C 2.012 178.311 176.300 -0.002 0.000 1.139 116 R CA 2.538 58.631 56.100 -0.011 0.000 0.952 116 R CB -0.556 29.736 30.300 -0.013 0.000 0.854 116 R HN 0.493 nan 8.270 nan 0.000 0.436 117 D N 0.052 120.456 120.400 0.007 0.000 2.144 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 117 D C 1.717 178.023 176.300 0.011 0.000 0.984 117 D CA 1.638 55.645 54.000 0.011 0.000 0.834 117 D CB -0.163 40.646 40.800 0.016 0.000 0.955 117 D HN 0.443 nan 8.370 nan 0.000 0.465 118 A N 0.058 122.884 122.820 0.010 0.000 1.930 118 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 118 A C 2.269 179.859 177.584 0.012 0.000 1.175 118 A CA 0.698 52.742 52.037 0.011 0.000 0.627 118 A CB -0.579 18.427 19.000 0.010 0.000 0.815 118 A HN 0.198 nan 8.150 nan 0.000 0.443 119 I N -0.482 120.091 120.570 0.004 0.000 2.179 119 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 119 I C 2.621 178.748 176.117 0.017 0.000 1.088 119 I CA 1.688 62.990 61.300 0.003 0.000 1.357 119 I CB -0.232 37.758 38.000 -0.016 0.000 1.051 119 I HN 0.459 nan 8.210 nan 0.000 0.409 120 E N 1.553 121.761 120.200 0.014 0.000 2.110 120 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 120 E C 2.171 178.786 176.600 0.024 0.000 0.988 120 E CA 1.242 57.653 56.400 0.019 0.000 0.804 120 E CB 0.060 29.768 29.700 0.013 0.000 0.745 120 E HN 0.445 nan 8.360 nan 0.000 0.458 121 R N -0.928 119.584 120.500 0.021 0.000 2.307 121 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 121 R C 1.088 177.405 176.300 0.028 0.000 1.000 121 R CA 0.561 56.674 56.100 0.022 0.000 1.023 121 R CB 0.153 30.463 30.300 0.017 0.000 0.908 121 R HN 0.278 nan 8.270 nan 0.000 0.473 122 G N 0.415 109.237 108.800 0.036 0.000 2.248 122 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.263 122 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.263 122 G C 0.416 175.341 174.900 0.042 0.000 1.082 122 G CA 0.141 45.271 45.100 0.049 0.000 0.863 122 G HN 0.197 nan 8.290 nan 0.000 0.495 123 V N -0.428 119.506 119.914 0.033 0.000 2.922 123 V HA 0.391 4.510 4.120 -0.000 0.000 0.242 123 V C 1.412 177.522 176.094 0.026 0.000 1.094 123 V CA 1.802 64.118 62.300 0.025 0.000 1.106 123 V CB -0.130 31.703 31.823 0.018 0.000 0.799 123 V HN 0.814 nan 8.190 nan 0.000 0.474 124 I N -2.911 117.674 120.570 0.026 0.000 3.042 124 I HA 0.641 4.811 4.170 -0.000 0.000 0.310 124 I C -1.077 175.054 176.117 0.023 0.000 1.117 124 I CA -1.017 60.295 61.300 0.021 0.000 1.003 124 I CB 1.923 39.924 38.000 0.002 0.000 1.228 124 I HN -0.159 nan 8.210 nan 0.000 0.443 125 N N 1.603 120.310 118.700 0.012 0.000 2.518 125 N HA 0.792 5.532 4.740 -0.000 0.000 0.283 125 N C -0.088 175.356 175.510 -0.110 0.000 1.119 125 N CA -0.054 52.967 53.050 -0.048 0.000 0.983 125 N CB 1.654 40.122 38.487 -0.031 0.000 1.139 125 N HN 1.070 nan 8.380 nan 0.000 0.465 126 G N 0.588 109.274 108.800 -0.190 0.000 2.320 126 G HA2 0.246 4.205 3.960 -0.000 0.000 0.296 126 G HA3 0.246 4.205 3.960 -0.000 0.000 0.296 126 G C -3.274 171.534 174.900 -0.154 0.000 1.306 126 G CA -0.735 44.271 45.100 -0.158 0.000 0.836 126 G HN 0.325 nan 8.290 nan 0.000 0.517 127 P HA 0.296 nan 4.420 nan 0.000 0.274 127 P C 0.026 177.313 177.300 -0.021 0.000 1.246 127 P CA 0.117 63.200 63.100 -0.029 0.000 0.795 127 P CB 0.486 32.206 31.700 0.033 0.000 1.006 128 T N 2.360 116.917 114.554 0.006 0.000 2.784 128 T HA 0.201 4.551 4.350 -0.000 0.000 0.291 128 T C 0.609 175.294 174.700 -0.026 0.000 0.942 128 T CA 0.375 62.475 62.100 0.001 0.000 1.161 128 T CB -0.590 68.292 68.868 0.024 0.000 0.885 128 T HN 0.261 nan 8.240 nan 0.000 0.534 129 M N 3.802 123.373 119.600 -0.049 0.000 2.318 129 M HA 0.427 4.907 4.480 -0.000 0.000 0.347 129 M C -0.426 175.805 176.300 -0.115 0.000 1.175 129 M CA -0.478 54.770 55.300 -0.088 0.000 1.075 129 M CB 1.099 33.656 32.600 -0.072 0.000 1.614 129 M HN 0.305 nan 8.290 nan 0.000 0.456 130 L N 4.426 125.532 121.223 -0.196 0.000 2.319 130 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 130 L C -0.701 176.069 176.870 -0.168 0.000 1.005 130 L CA -0.963 53.758 54.840 -0.198 0.000 0.828 130 L CB 1.388 43.242 42.059 -0.341 0.000 1.227 130 L HN 0.501 nan 8.230 nan 0.000 0.415 131 V N 0.098 119.958 119.914 -0.090 0.000 2.815 131 V HA 0.555 4.675 4.120 -0.000 0.000 0.314 131 V C 0.618 176.701 176.094 -0.019 0.000 1.064 131 V CA -0.222 62.043 62.300 -0.058 0.000 0.952 131 V CB 1.735 33.546 31.823 -0.021 0.000 1.020 131 V HN 0.801 nan 8.190 nan 0.000 0.439 132 S N 1.494 117.186 115.700 -0.013 0.000 2.502 132 S HA 0.485 4.955 4.470 -0.000 0.000 0.215 132 S C 1.259 175.900 174.600 0.069 0.000 1.009 132 S CA 0.584 58.795 58.200 0.019 0.000 0.908 132 S CB -0.398 62.798 63.200 -0.006 0.000 0.801 132 S HN 2.555 nan 8.310 nan 0.000 0.505 133 G N 2.093 110.937 108.800 0.073 0.000 2.641 133 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 133 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 133 G C -3.012 171.849 174.900 -0.065 0.000 1.315 133 G CA -0.505 44.611 45.100 0.027 0.000 0.907 133 G HN 0.473 nan 8.290 nan 0.000 0.572 134 P HA 0.437 nan 4.420 nan 0.000 0.265 134 P C 0.175 177.474 177.300 -0.001 0.000 1.193 134 P CA 0.872 63.909 63.100 -0.105 0.000 0.765 134 P CB 0.656 32.267 31.700 -0.148 0.000 0.823 135 A N 4.724 127.554 122.820 0.017 0.000 2.409 135 A HA 0.298 4.618 4.320 -0.000 0.000 0.262 135 A C 0.192 177.847 177.584 0.118 0.000 1.113 135 A CA -0.390 51.696 52.037 0.081 0.000 0.790 135 A CB -0.428 18.614 19.000 0.071 0.000 1.046 135 A HN 0.497 nan 8.150 nan 0.000 0.496 136 L N 2.235 123.588 121.223 0.217 0.000 2.397 136 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 136 L C 0.817 177.916 176.870 0.382 0.000 1.148 136 L CA -0.031 54.976 54.840 0.278 0.000 0.825 136 L CB 0.695 42.919 42.059 0.275 0.000 1.117 136 L HN 0.824 nan 8.230 nan 0.000 0.456 137 G N 2.189 111.155 108.800 0.277 0.000 2.720 137 G HA2 0.525 4.485 3.960 -0.000 0.000 0.295 137 G HA3 0.525 4.485 3.960 -0.000 0.000 0.295 137 G C -0.873 173.895 174.900 -0.219 0.000 1.437 137 G CA -0.853 44.233 45.100 -0.022 0.000 0.886 137 G HN 0.686 nan 8.290 nan 0.000 0.509 138 I N -0.980 119.243 120.570 -0.577 0.000 2.938 138 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 138 I C 0.515 176.533 176.117 -0.165 0.000 1.182 138 I CA -0.427 60.657 61.300 -0.359 0.000 1.388 138 I CB 0.435 38.192 38.000 -0.406 0.000 1.390 138 I HN 0.353 nan 8.210 nan 0.000 0.600 139 T N 4.260 118.756 114.554 -0.096 0.000 2.871 139 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 139 T C 1.119 175.780 174.700 -0.065 0.000 0.998 139 T CA 0.900 62.961 62.100 -0.065 0.000 1.162 139 T CB 0.336 69.182 68.868 -0.037 0.000 0.947 139 T HN 1.281 nan 8.240 nan 0.000 0.536 140 G N 2.545 111.312 108.800 -0.054 0.000 2.148 140 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.254 140 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.254 140 G C 0.524 175.394 174.900 -0.051 0.000 0.981 140 G CA -0.096 44.978 45.100 -0.043 0.000 0.670 140 G HN 1.149 nan 8.290 nan 0.000 0.528 141 G N -1.514 107.240 108.800 -0.076 0.000 2.653 141 G HA2 0.430 4.390 3.960 -0.000 0.000 0.265 141 G HA3 0.430 4.390 3.960 -0.000 0.000 0.265 141 G C 0.697 175.577 174.900 -0.033 0.000 1.237 141 G CA 0.651 45.708 45.100 -0.072 0.000 0.946 141 G HN 0.703 nan 8.290 nan 0.000 0.522 142 H N -1.114 117.895 119.070 -0.102 0.000 2.352 142 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 142 H C 2.076 177.317 175.328 -0.145 0.000 1.097 142 H CA 1.885 57.850 56.048 -0.139 0.000 1.311 142 H CB -0.420 29.197 29.762 -0.243 0.000 1.377 142 H HN 0.418 nan 8.280 nan 0.000 0.504 143 c N 0.703 119.118 118.600 -0.309 0.000 2.353 143 c HA 0.350 4.919 4.570 -0.000 0.000 0.338 143 c C 0.125 174.123 174.090 -0.152 0.000 1.343 143 c CA -1.072 55.082 56.329 -0.291 0.000 1.760 143 c CB -1.581 40.828 42.510 -0.169 0.000 2.111 143 c HN 0.364 nan 8.230 nan 0.000 0.576 144 D N 0.256 120.579 120.400 -0.128 0.000 2.185 144 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 144 D C -0.569 175.718 176.300 -0.022 0.000 1.027 144 D CA -0.220 53.740 54.000 -0.067 0.000 0.861 144 D CB 0.807 41.569 40.800 -0.064 0.000 1.202 144 D HN 0.573 nan 8.370 nan 0.000 0.453 145 H N 2.828 121.875 119.070 -0.038 0.000 3.089 145 H HA 0.227 4.783 4.556 -0.000 0.000 0.262 145 H C -0.274 175.079 175.328 0.042 0.000 1.160 145 H CA -0.050 56.016 56.048 0.030 0.000 1.482 145 H CB -0.003 29.883 29.762 0.206 0.000 1.511 145 H HN 0.094 nan 8.280 nan 0.000 0.483 146 N N 5.272 123.861 118.700 -0.186 0.000 2.455 146 N HA 0.047 4.787 4.740 -0.000 0.000 0.258 146 N C -0.136 175.245 175.510 -0.215 0.000 1.158 146 N CA 0.045 53.017 53.050 -0.132 0.000 0.893 146 N CB 0.480 38.914 38.487 -0.089 0.000 1.173 146 N HN 0.579 nan 8.380 nan 0.000 0.503 147 L N -0.569 120.408 121.223 -0.410 0.000 2.701 147 L HA 0.382 4.722 4.340 -0.000 0.000 0.238 147 L C 0.353 177.102 176.870 -0.202 0.000 1.106 147 L CA 0.373 54.979 54.840 -0.390 0.000 0.898 147 L CB 0.105 41.760 42.059 -0.673 0.000 1.188 147 L HN 0.120 nan 8.230 nan 0.000 0.508 148 L N -0.100 121.063 121.223 -0.100 0.000 2.344 148 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 148 L C -1.835 175.014 176.870 -0.034 0.000 1.035 148 L CA -1.795 52.962 54.840 -0.138 0.000 0.807 148 L CB 1.038 42.981 42.059 -0.193 0.000 1.237 148 L HN -0.083 nan 8.230 nan 0.000 0.442 149 P HA 0.116 nan 4.420 nan 0.000 0.271 149 P C -2.103 175.323 177.300 0.210 0.000 1.233 149 P CA -1.045 62.130 63.100 0.125 0.000 0.789 149 P CB -0.034 31.784 31.700 0.197 0.000 0.951 150 P HA -0.140 nan 4.420 nan 0.000 0.222 150 P C 0.794 178.179 177.300 0.142 0.000 1.147 150 P CA 1.308 64.485 63.100 0.129 0.000 0.790 150 P CB 0.201 31.947 31.700 0.076 0.000 0.780 151 E N -0.900 119.392 120.200 0.153 0.000 2.204 151 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 151 E C 1.552 178.152 176.600 0.000 0.000 0.989 151 E CA 0.937 57.366 56.400 0.049 0.000 0.824 151 E CB -0.831 28.860 29.700 -0.016 0.000 0.756 151 E HN 0.329 nan 8.360 nan 0.000 0.477 152 F N 0.518 120.496 119.950 0.048 0.000 2.512 152 F HA 0.054 4.581 4.527 -0.000 0.000 0.296 152 F C 0.987 176.846 175.800 0.098 0.000 1.110 152 F CA 0.417 58.456 58.000 0.065 0.000 1.446 152 F CB -0.077 38.964 39.000 0.067 0.000 1.092 152 F HN -0.022 nan 8.300 nan 0.000 0.554 153 N N 0.223 119.072 118.700 0.248 0.000 2.716 153 N HA -0.324 4.415 4.740 -0.000 0.000 0.250 153 N C -0.594 175.028 175.510 0.188 0.000 1.033 153 N CA -0.010 53.140 53.050 0.166 0.000 0.727 153 N CB -1.147 37.395 38.487 0.091 0.000 0.950 153 N HN 0.390 nan 8.380 nan 0.000 0.541 154 Y N 0.993 121.366 120.300 0.123 0.000 2.383 154 Y HA 0.359 4.909 4.550 -0.000 0.000 0.344 154 Y C -0.181 175.756 175.900 0.062 0.000 0.986 154 Y CA -0.123 58.030 58.100 0.087 0.000 1.175 154 Y CB 0.732 39.244 38.460 0.086 0.000 1.152 154 Y HN 0.012 nan 8.280 nan 0.000 0.511 155 S N 3.689 119.105 115.700 -0.474 0.000 2.578 155 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 155 S C -0.346 173.742 174.600 -0.853 0.000 1.091 155 S CA -0.839 57.070 58.200 -0.485 0.000 1.032 155 S CB 1.334 64.401 63.200 -0.221 0.000 1.064 155 S HN 0.796 nan 8.310 nan 0.000 0.508 156 S N 0.755 116.121 115.700 -0.556 0.000 2.652 156 S HA 0.309 4.779 4.470 -0.000 0.000 0.267 156 S C 1.011 175.477 174.600 -0.223 0.000 1.201 156 S CA -0.474 57.482 58.200 -0.406 0.000 0.996 156 S CB 0.364 63.473 63.200 -0.152 0.000 1.054 156 S HN 0.804 nan 8.310 nan 0.000 0.561 157 E N 0.455 120.571 120.200 -0.140 0.000 2.051 157 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 157 E C 1.492 178.061 176.600 -0.052 0.000 0.991 157 E CA 1.151 57.494 56.400 -0.095 0.000 0.799 157 E CB -0.733 28.900 29.700 -0.112 0.000 0.748 157 E HN 0.858 nan 8.360 nan 0.000 0.449 158 G N 0.412 109.189 108.800 -0.039 0.000 3.702 158 G HA2 0.203 4.163 3.960 -0.000 0.000 0.288 158 G HA3 0.203 4.163 3.960 -0.000 0.000 0.288 158 G C -0.279 174.642 174.900 0.034 0.000 1.193 158 G CA -0.365 44.745 45.100 0.016 0.000 0.952 158 G HN 0.006 nan 8.290 nan 0.000 0.544 159 V N 1.737 121.646 119.914 -0.009 0.000 2.446 159 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 159 V C 0.453 176.573 176.094 0.043 0.000 1.030 159 V CA -0.218 62.081 62.300 -0.002 0.000 1.033 159 V CB 0.595 32.383 31.823 -0.058 0.000 0.993 159 V HN 0.299 nan 8.190 nan 0.000 0.477 160 V N 1.702 121.679 119.914 0.105 0.000 2.876 160 V HA 0.708 4.828 4.120 -0.000 0.000 0.312 160 V C -0.358 175.842 176.094 0.177 0.000 1.085 160 V CA -0.663 61.721 62.300 0.138 0.000 0.945 160 V CB 2.531 34.447 31.823 0.154 0.000 1.017 160 V HN 0.685 nan 8.190 nan 0.000 0.428 161 D N 2.049 122.526 120.400 0.129 0.000 2.692 161 D HA 0.280 4.920 4.640 -0.000 0.000 0.290 161 D C 0.070 176.430 176.300 0.100 0.000 1.455 161 D CA 0.609 54.679 54.000 0.116 0.000 0.796 161 D CB 1.285 42.122 40.800 0.062 0.000 1.131 161 D HN 0.925 nan 8.370 nan 0.000 0.467 162 S N -0.889 114.865 115.700 0.091 0.000 2.552 162 S HA 0.400 4.870 4.470 -0.000 0.000 0.272 162 S C -2.643 171.943 174.600 -0.023 0.000 1.150 162 S CA -0.903 57.330 58.200 0.055 0.000 0.849 162 S CB 2.558 65.816 63.200 0.098 0.000 1.113 162 S HN -0.339 nan 8.310 nan 0.000 0.458 163 P HA -0.022 nan 4.420 nan 0.000 0.216 163 P C 0.583 177.660 177.300 -0.372 0.000 1.150 163 P CA 1.384 64.281 63.100 -0.338 0.000 0.843 163 P CB -0.072 31.341 31.700 -0.478 0.000 0.787 164 W N -0.171 121.107 121.300 -0.038 0.000 2.476 164 W HA 0.026 4.686 4.660 -0.000 0.000 0.281 164 W C 2.356 178.865 176.519 -0.017 0.000 1.230 164 W CA 0.338 57.667 57.345 -0.026 0.000 1.287 164 W CB -0.502 28.949 29.460 -0.015 0.000 1.108 164 W HN 0.006 nan 8.180 nan 0.000 0.567 165 E N 0.385 120.692 120.200 0.179 0.000 2.077 165 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 165 E C 2.326 178.963 176.600 0.063 0.000 0.989 165 E CA 1.340 57.808 56.400 0.113 0.000 0.800 165 E CB -0.328 29.429 29.700 0.094 0.000 0.746 165 E HN 0.234 nan 8.360 nan 0.000 0.452 166 A N 1.140 123.955 122.820 -0.008 0.000 1.898 166 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 166 A C 2.052 179.586 177.584 -0.083 0.000 1.181 166 A CA 1.180 53.164 52.037 -0.088 0.000 0.620 166 A CB -0.303 18.541 19.000 -0.260 0.000 0.819 166 A HN -0.001 nan 8.150 nan 0.000 0.442 167 R N 0.081 120.530 120.500 -0.085 0.000 2.112 167 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 167 R C 2.226 178.570 176.300 0.074 0.000 1.137 167 R CA 2.268 58.360 56.100 -0.014 0.000 0.944 167 R CB -0.446 29.890 30.300 0.060 0.000 0.857 167 R HN 0.649 nan 8.270 nan 0.000 0.435 168 K N -1.003 119.461 120.400 0.107 0.000 2.103 168 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 168 K C 1.886 178.535 176.600 0.082 0.000 1.052 168 K CA 1.454 57.803 56.287 0.104 0.000 0.945 168 K CB -0.081 32.485 32.500 0.110 0.000 0.722 168 K HN 0.021 nan 8.250 nan 0.000 0.443 169 M N 0.506 120.151 119.600 0.076 0.000 2.254 169 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 169 M C 1.585 177.939 176.300 0.091 0.000 1.066 169 M CA 1.152 56.505 55.300 0.090 0.000 1.123 169 M CB 0.072 32.722 32.600 0.083 0.000 1.388 169 M HN -0.019 nan 8.290 nan 0.000 0.425 170 V N 0.251 120.203 119.914 0.064 0.000 2.287 170 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 170 V C 2.360 178.493 176.094 0.065 0.000 1.053 170 V CA 2.112 64.454 62.300 0.071 0.000 1.027 170 V CB -0.722 31.134 31.823 0.055 0.000 0.646 170 V HN 0.462 nan 8.190 nan 0.000 0.447 171 R N -0.124 120.410 120.500 0.056 0.000 2.096 171 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 171 R C 2.446 178.705 176.300 -0.070 0.000 1.127 171 R CA 1.625 57.716 56.100 -0.016 0.000 0.968 171 R CB -0.346 29.971 30.300 0.027 0.000 0.861 171 R HN 0.464 nan 8.270 nan 0.000 0.440 172 K N 0.607 121.007 120.400 0.001 0.000 2.057 172 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 172 K C 1.661 178.303 176.600 0.070 0.000 1.050 172 K CA 1.441 57.739 56.287 0.018 0.000 0.935 172 K CB 0.047 32.642 32.500 0.158 0.000 0.715 172 K HN 0.042 nan 8.250 nan 0.000 0.439 173 N N 0.926 119.726 118.700 0.167 0.000 2.104 173 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 173 N C 1.728 177.282 175.510 0.073 0.000 1.024 173 N CA 1.020 54.215 53.050 0.241 0.000 0.853 173 N CB -0.237 38.381 38.487 0.219 0.000 1.008 173 N HN 0.202 nan 8.380 nan 0.000 0.424 174 R N 1.296 121.782 120.500 -0.024 0.000 2.081 174 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 174 R C 1.987 178.169 176.300 -0.196 0.000 1.131 174 R CA 1.304 57.339 56.100 -0.109 0.000 0.960 174 R CB -0.100 30.080 30.300 -0.200 0.000 0.856 174 R HN 0.208 nan 8.270 nan 0.000 0.436 175 K N -0.413 119.805 120.400 -0.303 0.000 2.063 175 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 175 K C 0.915 177.176 176.600 -0.564 0.000 1.048 175 K CA 1.662 57.651 56.287 -0.497 0.000 0.928 175 K CB -0.085 31.980 32.500 -0.726 0.000 0.713 175 K HN 0.310 nan 8.250 nan 0.000 0.442 176 Y N -0.943 119.157 120.300 -0.333 0.000 2.524 176 Y HA 0.232 4.782 4.550 -0.000 0.000 0.266 176 Y C 0.886 176.570 175.900 -0.361 0.000 1.180 176 Y CA -0.098 57.693 58.100 -0.515 0.000 1.244 176 Y CB 1.425 39.174 38.460 -1.185 0.000 1.125 176 Y HN 0.362 nan 8.280 nan 0.000 0.524 177 G N 0.004 108.753 108.800 -0.084 0.000 2.148 177 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.157 177 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.157 177 G C 0.109 175.027 174.900 0.029 0.000 1.012 177 G CA -0.415 44.671 45.100 -0.022 0.000 0.677 177 G HN 0.488 nan 8.290 nan 0.000 0.506 178 A N 0.200 123.058 122.820 0.063 0.000 2.498 178 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 178 A C 1.202 178.809 177.584 0.038 0.000 1.068 178 A CA 0.863 52.948 52.037 0.080 0.000 0.766 178 A CB 0.312 19.384 19.000 0.120 0.000 1.003 178 A HN 0.264 nan 8.150 nan 0.000 0.497 179 D N 0.210 120.625 120.400 0.025 0.000 2.271 179 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 179 D C 0.687 177.007 176.300 0.034 0.000 0.967 179 D CA 0.849 54.858 54.000 0.015 0.000 0.867 179 D CB 0.080 40.871 40.800 -0.014 0.000 0.960 179 D HN 0.517 nan 8.370 nan 0.000 0.509 180 L N -1.704 119.541 121.223 0.036 0.000 2.510 180 L HA 0.524 4.864 4.340 -0.000 0.000 0.252 180 L C -1.553 175.359 176.870 0.069 0.000 1.091 180 L CA -0.989 53.884 54.840 0.055 0.000 0.888 180 L CB 1.564 43.644 42.059 0.036 0.000 1.507 180 L HN -0.314 nan 8.230 nan 0.000 0.407 181 I N 1.530 122.153 120.570 0.088 0.000 2.436 181 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 181 I C -0.277 175.912 176.117 0.120 0.000 1.010 181 I CA -0.336 61.032 61.300 0.113 0.000 1.098 181 I CB 1.818 39.897 38.000 0.131 0.000 1.266 181 I HN 0.769 nan 8.210 nan 0.000 0.434 182 K N 7.381 127.848 120.400 0.112 0.000 2.182 182 K HA 0.683 5.003 4.320 -0.000 0.000 0.262 182 K C -1.178 175.555 176.600 0.222 0.000 0.957 182 K CA -0.290 56.051 56.287 0.089 0.000 0.842 182 K CB 1.405 33.922 32.500 0.028 0.000 1.099 182 K HN 0.403 nan 8.250 nan 0.000 0.438 183 F N 0.798 120.827 119.950 0.131 0.000 2.620 183 F HA 0.668 5.195 4.527 -0.000 0.000 0.320 183 F C -1.260 174.702 175.800 0.269 0.000 1.069 183 F CA -1.314 56.815 58.000 0.215 0.000 0.953 183 F CB 0.991 40.145 39.000 0.257 0.000 1.322 183 F HN 0.324 nan 8.300 nan 0.000 0.479 184 c N 2.328 121.224 118.600 0.493 0.000 2.239 184 c HA 0.710 5.280 4.570 -0.000 0.000 0.325 184 c C 1.182 175.545 174.090 0.456 0.000 1.231 184 c CA 0.191 56.734 56.329 0.358 0.000 1.652 184 c CB -0.206 42.422 42.510 0.196 0.000 2.284 184 c HN 1.007 nan 8.230 nan 0.000 0.499 185 A N 2.648 125.699 122.820 0.386 0.000 2.197 185 A HA 0.321 4.641 4.320 -0.000 0.000 0.210 185 A C 1.093 178.824 177.584 0.245 0.000 1.180 185 A CA 0.789 53.064 52.037 0.397 0.000 0.846 185 A CB 0.019 19.206 19.000 0.313 0.000 0.884 185 A HN 0.798 nan 8.150 nan 0.000 0.487 186 T N -3.989 110.703 114.554 0.230 0.000 2.773 186 T HA 0.614 4.964 4.350 -0.000 0.000 0.278 186 T C 0.679 175.523 174.700 0.241 0.000 1.011 186 T CA -0.066 62.142 62.100 0.180 0.000 1.014 186 T CB 0.977 69.909 68.868 0.106 0.000 1.293 186 T HN 0.537 nan 8.240 nan 0.000 0.554 187 G N -1.228 107.672 108.800 0.166 0.000 2.683 187 G HA2 0.543 4.503 3.960 -0.000 0.000 0.260 187 G HA3 0.543 4.503 3.960 -0.000 0.000 0.260 187 G C 0.169 175.177 174.900 0.180 0.000 1.238 187 G CA -0.303 44.884 45.100 0.145 0.000 0.934 187 G HN 1.101 nan 8.290 nan 0.000 0.534 188 G N -2.660 106.140 108.800 -0.000 0.000 2.680 188 G HA2 0.460 4.420 3.960 -0.000 0.000 0.290 188 G HA3 0.460 4.420 3.960 -0.000 0.000 0.290 188 G C 0.476 175.278 174.900 -0.163 0.000 1.355 188 G CA 0.011 44.967 45.100 -0.240 0.000 0.903 188 G HN 0.558 nan 8.290 nan 0.000 0.474 189 V N 0.895 120.673 119.914 -0.226 0.000 2.302 189 V HA -0.048 4.072 4.120 -0.000 0.000 0.243 189 V C 2.451 178.507 176.094 -0.064 0.000 1.036 189 V CA 1.210 63.398 62.300 -0.187 0.000 1.020 189 V CB -0.320 31.358 31.823 -0.243 0.000 0.657 189 V HN 0.564 nan 8.190 nan 0.000 0.453 190 M N 0.678 120.290 119.600 0.019 0.000 2.561 190 M HA 0.152 4.632 4.480 -0.000 0.000 0.238 190 M C 0.937 177.247 176.300 0.018 0.000 1.131 190 M CA 0.305 55.618 55.300 0.022 0.000 1.046 190 M CB -0.744 31.874 32.600 0.031 0.000 1.532 190 M HN 0.527 nan 8.290 nan 0.000 0.497 191 S N 0.342 116.087 115.700 0.076 0.000 2.654 191 S HA 0.563 5.033 4.470 -0.000 0.000 0.283 191 S C 0.086 174.673 174.600 -0.021 0.000 1.180 191 S CA -0.904 57.302 58.200 0.011 0.000 1.021 191 S CB 2.235 65.474 63.200 0.064 0.000 1.018 191 S HN 0.330 nan 8.310 nan 0.000 0.532 192 R N 0.644 121.107 120.500 -0.063 0.000 2.490 192 R HA 0.176 4.516 4.340 -0.000 0.000 0.278 192 R C -0.138 176.135 176.300 -0.045 0.000 1.069 192 R CA -0.081 55.980 56.100 -0.064 0.000 1.080 192 R CB 0.030 30.273 30.300 -0.096 0.000 1.030 192 R HN 0.877 nan 8.270 nan 0.000 0.491 193 N N 1.211 119.890 118.700 -0.036 0.000 2.725 193 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 193 N C -1.705 173.798 175.510 -0.012 0.000 1.031 193 N CA 1.530 54.565 53.050 -0.025 0.000 0.720 193 N CB -0.731 37.739 38.487 -0.028 0.000 0.930 193 N HN 0.744 nan 8.380 nan 0.000 0.543 194 T N -2.780 111.772 114.554 -0.002 0.000 2.876 194 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 194 T C -0.665 174.041 174.700 0.010 0.000 1.014 194 T CA -1.029 61.080 62.100 0.016 0.000 0.986 194 T CB 2.456 71.355 68.868 0.052 0.000 1.021 194 T HN 0.072 nan 8.240 nan 0.000 0.458 195 D N 1.556 121.968 120.400 0.020 0.000 2.274 195 D HA 0.340 4.980 4.640 -0.000 0.000 0.239 195 D C 0.907 177.231 176.300 0.040 0.000 1.104 195 D CA -0.669 53.344 54.000 0.021 0.000 0.840 195 D CB 1.648 42.461 40.800 0.022 0.000 1.100 195 D HN 0.275 nan 8.370 nan 0.000 0.477 196 V N 3.988 123.920 119.914 0.030 0.000 2.548 196 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 196 V C 1.390 177.559 176.094 0.126 0.000 1.055 196 V CA 1.505 63.828 62.300 0.040 0.000 1.065 196 V CB -0.486 31.298 31.823 -0.066 0.000 0.681 196 V HN 0.577 nan 8.190 nan 0.000 0.462 197 N N -0.270 118.507 118.700 0.128 0.000 2.336 197 N HA 0.250 4.990 4.740 -0.000 0.000 0.189 197 N C 0.232 175.798 175.510 0.094 0.000 1.113 197 N CA 0.407 53.542 53.050 0.141 0.000 0.858 197 N CB 0.238 38.777 38.487 0.087 0.000 0.970 197 N HN 0.448 nan 8.380 nan 0.000 0.471 198 A N 0.680 123.547 122.820 0.079 0.000 2.305 198 A HA 0.292 4.612 4.320 -0.000 0.000 0.322 198 A C 0.052 177.682 177.584 0.077 0.000 1.187 198 A CA -0.600 51.475 52.037 0.064 0.000 0.825 198 A CB 0.710 19.737 19.000 0.045 0.000 1.164 198 A HN 0.096 nan 8.150 nan 0.000 0.498 199 K N 1.534 121.980 120.400 0.076 0.000 2.436 199 K HA 0.160 4.480 4.320 -0.000 0.000 0.275 199 K C -0.435 176.212 176.600 0.078 0.000 0.999 199 K CA 0.450 56.792 56.287 0.093 0.000 0.980 199 K CB 0.260 32.816 32.500 0.094 0.000 0.919 199 K HN 0.804 nan 8.250 nan 0.000 0.484 200 Q N 2.643 122.500 119.800 0.096 0.000 2.356 200 Q HA 0.397 4.737 4.340 -0.000 0.000 0.270 200 Q C -1.277 174.770 176.000 0.079 0.000 1.058 200 Q CA -0.915 54.894 55.803 0.009 0.000 0.802 200 Q CB 1.424 30.127 28.738 -0.059 0.000 1.303 200 Q HN 0.511 nan 8.270 nan 0.000 0.444 201 F N -0.988 119.002 119.950 0.067 0.000 2.183 201 F HA -0.241 4.286 4.527 -0.000 0.000 0.319 201 F C 0.383 176.191 175.800 0.012 0.000 1.286 201 F CA 0.417 58.429 58.000 0.020 0.000 0.916 201 F CB -1.066 37.926 39.000 -0.013 0.000 4.130 201 F HN 0.639 nan 8.300 nan 0.000 0.145 202 T N 0.353 115.045 114.554 0.230 0.000 2.849 202 T HA 0.515 4.865 4.350 -0.000 0.000 0.284 202 T C 0.843 175.574 174.700 0.051 0.000 1.004 202 T CA -0.457 61.705 62.100 0.103 0.000 1.021 202 T CB 1.355 70.256 68.868 0.054 0.000 1.013 202 T HN 0.745 nan 8.240 nan 0.000 0.527 203 L N 0.617 121.855 121.223 0.025 0.000 2.042 203 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 203 L C 2.679 179.501 176.870 -0.079 0.000 1.076 203 L CA 1.930 56.763 54.840 -0.012 0.000 0.749 203 L CB -1.026 41.033 42.059 0.001 0.000 0.893 203 L HN 0.962 nan 8.230 nan 0.000 0.432 204 E N -0.676 119.477 120.200 -0.078 0.000 2.118 204 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 204 E C 2.011 178.483 176.600 -0.213 0.000 0.992 204 E CA 1.677 58.000 56.400 -0.127 0.000 0.804 204 E CB 0.009 29.653 29.700 -0.093 0.000 0.741 204 E HN 0.653 nan 8.360 nan 0.000 0.458 205 E N -0.226 119.847 120.200 -0.213 0.000 2.047 205 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 205 E C 2.176 178.400 176.600 -0.626 0.000 0.987 205 E CA 1.129 57.304 56.400 -0.376 0.000 0.799 205 E CB -0.008 29.532 29.700 -0.266 0.000 0.752 205 E HN 0.287 nan 8.360 nan 0.000 0.449 206 M N 0.508 119.775 119.600 -0.555 0.000 2.086 206 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 206 M C 2.115 178.151 176.300 -0.439 0.000 1.067 206 M CA 1.520 56.438 55.300 -0.637 0.000 1.116 206 M CB -0.193 32.263 32.600 -0.241 0.000 1.348 206 M HN -0.053 nan 8.290 nan 0.000 0.407 207 K N 0.149 120.379 120.400 -0.283 0.000 2.147 207 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 207 K C 2.064 178.499 176.600 -0.275 0.000 1.049 207 K CA 1.242 57.397 56.287 -0.220 0.000 0.936 207 K CB -0.195 32.211 32.500 -0.156 0.000 0.722 207 K HN 0.298 nan 8.250 nan 0.000 0.446 208 A N 1.655 124.265 122.820 -0.350 0.000 1.873 208 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 208 A C 2.100 179.469 177.584 -0.358 0.000 1.186 208 A CA 1.131 52.935 52.037 -0.388 0.000 0.616 208 A CB -0.540 18.180 19.000 -0.467 0.000 0.823 208 A HN 0.138 nan 8.150 nan 0.000 0.442 209 I N -0.334 119.977 120.570 -0.432 0.000 2.118 209 I HA -0.275 3.894 4.170 -0.000 0.000 0.241 209 I C 2.391 178.345 176.117 -0.272 0.000 1.070 209 I CA 1.606 62.678 61.300 -0.380 0.000 1.327 209 I CB -0.529 37.102 38.000 -0.614 0.000 1.034 209 I HN 0.166 nan 8.210 nan 0.000 0.405 210 V N 0.745 120.480 119.914 -0.298 0.000 2.295 210 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 210 V C 2.191 178.058 176.094 -0.378 0.000 1.049 210 V CA 2.425 64.510 62.300 -0.357 0.000 1.024 210 V CB -0.700 30.942 31.823 -0.301 0.000 0.648 210 V HN 0.474 nan 8.190 nan 0.000 0.447 211 D N -0.309 119.944 120.400 -0.246 0.000 2.104 211 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 211 D C 2.139 178.356 176.300 -0.139 0.000 0.994 211 D CA 1.545 55.449 54.000 -0.159 0.000 0.830 211 D CB -0.032 40.676 40.800 -0.154 0.000 0.959 211 D HN 0.381 nan 8.370 nan 0.000 0.452 212 E N -0.197 119.911 120.200 -0.154 0.000 2.072 212 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 212 E C 1.825 178.384 176.600 -0.068 0.000 0.985 212 E CA 1.369 57.701 56.400 -0.112 0.000 0.801 212 E CB -0.554 29.108 29.700 -0.064 0.000 0.750 212 E HN 0.323 nan 8.360 nan 0.000 0.452 213 A N -0.373 122.425 122.820 -0.037 0.000 1.898 213 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 213 A C 1.996 179.657 177.584 0.128 0.000 1.181 213 A CA 1.660 53.734 52.037 0.061 0.000 0.620 213 A CB -0.896 18.122 19.000 0.030 0.000 0.819 213 A HN 0.469 nan 8.150 nan 0.000 0.442 214 H N -1.209 117.854 119.070 -0.012 0.000 2.457 214 H HA -0.111 4.445 4.556 -0.000 0.000 0.294 214 H C 2.104 177.398 175.328 -0.058 0.000 1.064 214 H CA 0.859 56.897 56.048 -0.017 0.000 1.330 214 H CB 0.084 29.835 29.762 -0.017 0.000 1.395 214 H HN 0.585 nan 8.280 nan 0.000 0.541 215 N N 0.442 119.130 118.700 -0.020 0.000 2.289 215 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 215 N C 1.123 176.485 175.510 -0.248 0.000 1.016 215 N CA 1.139 54.078 53.050 -0.186 0.000 0.872 215 N CB -0.004 38.289 38.487 -0.324 0.000 0.973 215 N HN 0.401 nan 8.380 nan 0.000 0.433 216 H N -1.475 117.627 119.070 0.054 0.000 2.549 216 H HA 0.317 4.873 4.556 -0.000 0.000 0.279 216 H C 0.998 176.352 175.328 0.043 0.000 1.018 216 H CA 0.538 56.609 56.048 0.038 0.000 1.175 216 H CB 0.134 29.912 29.762 0.027 0.000 1.485 216 H HN 0.303 nan 8.280 nan 0.000 0.543 217 G N 1.558 110.438 108.800 0.133 0.000 2.176 217 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 217 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 217 G C 0.131 175.099 174.900 0.114 0.000 1.024 217 G CA 0.142 45.299 45.100 0.094 0.000 0.755 217 G HN 0.261 nan 8.290 nan 0.000 0.507 218 M N -0.124 119.575 119.600 0.164 0.000 2.180 218 M HA 0.477 4.957 4.480 -0.000 0.000 0.350 218 M C 0.504 176.936 176.300 0.219 0.000 1.125 218 M CA -0.725 54.670 55.300 0.158 0.000 1.031 218 M CB 1.437 34.126 32.600 0.148 0.000 1.623 218 M HN 0.006 nan 8.290 nan 0.000 0.451 219 K N 1.717 122.218 120.400 0.169 0.000 2.380 219 K HA 0.325 4.645 4.320 -0.000 0.000 0.267 219 K C -0.962 175.743 176.600 0.175 0.000 0.990 219 K CA 0.088 56.491 56.287 0.193 0.000 0.946 219 K CB 0.683 33.268 32.500 0.142 0.000 0.937 219 K HN 0.457 nan 8.250 nan 0.000 0.491 220 V N 2.524 122.550 119.914 0.187 0.000 2.444 220 V HA 0.558 4.678 4.120 -0.000 0.000 0.294 220 V C -0.451 175.687 176.094 0.073 0.000 1.022 220 V CA -1.060 61.318 62.300 0.130 0.000 0.850 220 V CB 1.420 33.314 31.823 0.118 0.000 0.992 220 V HN 0.862 nan 8.190 nan 0.000 0.426 221 A N 3.998 126.827 122.820 0.016 0.000 2.303 221 A HA 0.945 5.265 4.320 -0.000 0.000 0.317 221 A C 0.064 177.484 177.584 -0.274 0.000 1.149 221 A CA -0.252 51.743 52.037 -0.070 0.000 0.822 221 A CB 1.273 20.250 19.000 -0.039 0.000 1.131 221 A HN 1.381 nan 8.150 nan 0.000 0.493 222 A N 1.325 123.940 122.820 -0.341 0.000 2.335 222 A HA 0.560 4.879 4.320 -0.000 0.000 0.304 222 A C -0.481 176.961 177.584 -0.235 0.000 1.118 222 A CA -0.576 51.113 52.037 -0.581 0.000 0.757 222 A CB 0.126 18.669 19.000 -0.762 0.000 1.188 222 A HN 1.184 nan 8.150 nan 0.000 0.460 223 H N 2.217 121.175 119.070 -0.187 0.000 3.091 223 H HA 0.444 5.000 4.556 -0.000 0.000 0.289 223 H C 0.019 175.291 175.328 -0.093 0.000 0.995 223 H CA 1.223 57.254 56.048 -0.027 0.000 1.461 223 H CB 0.363 30.199 29.762 0.123 0.000 1.510 223 H HN 0.877 nan 8.280 nan 0.000 0.546 224 A N 5.850 128.360 122.820 -0.516 0.000 2.456 224 A HA 0.277 4.597 4.320 -0.000 0.000 0.288 224 A C -0.560 176.680 177.584 -0.574 0.000 1.042 224 A CA -0.743 51.032 52.037 -0.436 0.000 0.738 224 A CB 0.870 19.771 19.000 -0.165 0.000 1.266 224 A HN 0.939 nan 8.150 nan 0.000 0.407 225 H N 2.465 121.305 119.070 -0.383 0.000 2.334 225 H HA 0.149 4.705 4.556 -0.000 0.000 0.315 225 H C 1.712 176.917 175.328 -0.205 0.000 1.056 225 H CA 1.169 56.983 56.048 -0.390 0.000 1.418 225 H CB -0.044 29.439 29.762 -0.464 0.000 1.464 225 H HN 0.779 nan 8.280 nan 0.000 0.587 226 G N 1.361 110.242 108.800 0.135 0.000 2.414 226 G HA2 0.102 4.061 3.960 -0.000 0.000 0.236 226 G HA3 0.102 4.061 3.960 -0.000 0.000 0.236 226 G C 1.110 176.124 174.900 0.189 0.000 1.293 226 G CA -0.160 45.113 45.100 0.288 0.000 0.869 226 G HN 0.221 nan 8.290 nan 0.000 0.556 227 L N 3.535 124.886 121.223 0.215 0.000 2.017 227 L HA -0.043 4.296 4.340 -0.000 0.000 0.208 227 L C 2.526 179.449 176.870 0.088 0.000 1.073 227 L CA 1.603 56.524 54.840 0.136 0.000 0.745 227 L CB -0.605 41.520 42.059 0.110 0.000 0.894 227 L HN 0.677 nan 8.230 nan 0.000 0.432 228 I N -0.615 120.004 120.570 0.081 0.000 2.248 228 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 228 I C 2.110 178.274 176.117 0.078 0.000 1.107 228 I CA 1.804 63.145 61.300 0.069 0.000 1.373 228 I CB -0.512 37.525 38.000 0.061 0.000 1.055 228 I HN 0.391 nan 8.210 nan 0.000 0.418 229 G N 0.346 109.198 108.800 0.086 0.000 2.464 229 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 229 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 229 G C 1.535 176.479 174.900 0.072 0.000 1.138 229 G CA 0.649 45.806 45.100 0.095 0.000 0.793 229 G HN 0.472 nan 8.290 nan 0.000 0.539 230 I N 0.556 121.153 120.570 0.046 0.000 2.163 230 I HA -0.134 4.036 4.170 -0.000 0.000 0.240 230 I C 2.716 178.858 176.117 0.042 0.000 1.081 230 I CA 1.123 62.439 61.300 0.026 0.000 1.353 230 I CB -0.232 37.779 38.000 0.018 0.000 1.054 230 I HN 0.050 nan 8.210 nan 0.000 0.407 231 K N 1.285 121.715 120.400 0.050 0.000 2.015 231 K HA -0.254 4.065 4.320 -0.000 0.000 0.216 231 K C 2.295 178.929 176.600 0.057 0.000 1.052 231 K CA 1.990 58.306 56.287 0.048 0.000 0.937 231 K CB -0.524 32.003 32.500 0.046 0.000 0.719 231 K HN 0.369 nan 8.250 nan 0.000 0.446 232 A N 1.394 124.257 122.820 0.072 0.000 1.902 232 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 232 A C 2.403 180.050 177.584 0.105 0.000 1.181 232 A CA 1.882 53.970 52.037 0.084 0.000 0.623 232 A CB -0.718 18.344 19.000 0.104 0.000 0.818 232 A HN 0.382 nan 8.150 nan 0.000 0.443 233 A N -0.124 122.771 122.820 0.125 0.000 1.902 233 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 233 A C 2.112 179.756 177.584 0.100 0.000 1.181 233 A CA 1.485 53.613 52.037 0.151 0.000 0.623 233 A CB -0.594 18.463 19.000 0.095 0.000 0.818 233 A HN 0.490 nan 8.150 nan 0.000 0.443 234 I N -0.439 120.171 120.570 0.066 0.000 2.179 234 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 234 I C 2.476 178.624 176.117 0.053 0.000 1.088 234 I CA 1.651 62.983 61.300 0.053 0.000 1.357 234 I CB -0.263 37.761 38.000 0.040 0.000 1.051 234 I HN 0.265 nan 8.210 nan 0.000 0.409 235 K N 0.650 121.079 120.400 0.049 0.000 2.103 235 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 235 K C 2.140 178.760 176.600 0.033 0.000 1.048 235 K CA 1.564 57.874 56.287 0.038 0.000 0.930 235 K CB -0.239 32.281 32.500 0.034 0.000 0.716 235 K HN 0.360 nan 8.250 nan 0.000 0.444 236 A N 0.167 123.014 122.820 0.044 0.000 2.014 236 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 236 A C 1.342 178.941 177.584 0.026 0.000 1.163 236 A CA 1.241 53.291 52.037 0.022 0.000 0.652 236 A CB -0.173 18.852 19.000 0.041 0.000 0.808 236 A HN 0.427 nan 8.150 nan 0.000 0.449 237 G N -0.706 108.131 108.800 0.063 0.000 2.215 237 G HA2 0.007 3.967 3.960 -0.000 0.000 0.198 237 G HA3 0.007 3.967 3.960 -0.000 0.000 0.198 237 G C 0.192 175.170 174.900 0.130 0.000 1.047 237 G CA 0.152 45.309 45.100 0.094 0.000 0.747 237 G HN 1.669 nan 8.290 nan 0.000 0.495 238 V N -2.236 117.745 119.914 0.111 0.000 2.843 238 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 238 V C 1.185 177.351 176.094 0.121 0.000 1.065 238 V CA 0.963 63.331 62.300 0.114 0.000 1.116 238 V CB 1.033 32.895 31.823 0.066 0.000 0.968 238 V HN 0.162 nan 8.190 nan 0.000 0.487 239 D N 1.900 122.386 120.400 0.143 0.000 2.249 239 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 239 D C 0.717 177.062 176.300 0.075 0.000 0.962 239 D CA 1.514 55.588 54.000 0.123 0.000 0.860 239 D CB 0.076 40.966 40.800 0.150 0.000 0.955 239 D HN 0.960 nan 8.370 nan 0.000 0.505 240 S N -0.424 115.305 115.700 0.049 0.000 2.603 240 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 240 S C -0.899 173.681 174.600 -0.035 0.000 1.168 240 S CA -1.048 57.163 58.200 0.018 0.000 0.963 240 S CB 1.509 64.733 63.200 0.040 0.000 1.078 240 S HN -0.143 nan 8.310 nan 0.000 0.477 241 V N 3.870 123.754 119.914 -0.050 0.000 2.432 241 V HA 0.370 4.490 4.120 -0.000 0.000 0.271 241 V C 0.176 176.182 176.094 -0.147 0.000 1.046 241 V CA -0.390 61.848 62.300 -0.103 0.000 0.945 241 V CB 0.708 32.480 31.823 -0.084 0.000 0.992 241 V HN 0.864 nan 8.190 nan 0.000 0.471 242 E N 4.539 124.609 120.200 -0.216 0.000 2.343 242 E HA 0.278 4.628 4.350 -0.000 0.000 0.269 242 E C 0.870 177.135 176.600 -0.558 0.000 1.047 242 E CA -0.229 55.914 56.400 -0.428 0.000 0.874 242 E CB 0.446 29.882 29.700 -0.440 0.000 1.033 242 E HN 0.833 nan 8.360 nan 0.000 0.409 243 H N 1.322 120.185 119.070 -0.345 0.000 4.988 243 H HA -0.359 4.197 4.556 -0.000 0.000 0.062 243 H C 0.871 176.015 175.328 -0.305 0.000 0.573 243 H CA 1.968 57.775 56.048 -0.402 0.000 0.989 243 H CB -1.420 27.937 29.762 -0.675 0.000 0.461 243 H HN 0.777 nan 8.280 nan 0.000 0.781 244 A N 0.232 122.928 122.820 -0.207 0.000 2.822 244 A HA -0.249 4.071 4.320 -0.000 0.000 0.287 244 A C 1.745 179.267 177.584 -0.105 0.000 1.479 244 A CA 1.709 53.665 52.037 -0.134 0.000 0.779 244 A CB -2.027 16.928 19.000 -0.074 0.000 1.022 244 A HN 0.698 nan 8.150 nan 0.000 0.532 245 S N -1.521 114.065 115.700 -0.190 0.000 2.428 245 S HA 0.116 4.586 4.470 -0.000 0.000 0.230 245 S C 0.617 175.081 174.600 -0.226 0.000 1.014 245 S CA 1.321 59.359 58.200 -0.269 0.000 0.957 245 S CB -0.163 62.794 63.200 -0.406 0.000 0.784 245 S HN 0.709 nan 8.310 nan 0.000 0.499 246 F N 1.013 120.968 119.950 0.008 0.000 2.908 246 F HA 0.492 5.019 4.527 -0.000 0.000 0.328 246 F C 0.137 175.939 175.800 0.002 0.000 1.211 246 F CA -2.028 55.973 58.000 0.002 0.000 1.291 246 F CB -0.527 38.474 39.000 0.002 0.000 0.962 246 F HN 0.045 nan 8.300 nan 0.000 0.505 247 I N 2.399 123.058 120.570 0.148 0.000 2.618 247 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 247 I C 0.241 176.410 176.117 0.086 0.000 1.146 247 I CA -0.035 61.320 61.300 0.092 0.000 1.425 247 I CB 0.160 38.191 38.000 0.051 0.000 1.383 247 I HN 0.212 nan 8.210 nan 0.000 0.562 248 D N 3.970 124.409 120.400 0.066 0.000 2.494 248 D HA 0.172 4.812 4.640 -0.000 0.000 0.259 248 D C 0.371 176.693 176.300 0.036 0.000 1.109 248 D CA -0.494 53.535 54.000 0.049 0.000 1.040 248 D CB 0.629 41.452 40.800 0.037 0.000 1.175 248 D HN 0.490 nan 8.370 nan 0.000 0.584 249 D N -0.518 119.899 120.400 0.028 0.000 2.123 249 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 249 D C 1.533 177.844 176.300 0.018 0.000 0.992 249 D CA 1.408 55.420 54.000 0.021 0.000 0.833 249 D CB 0.094 40.905 40.800 0.018 0.000 0.954 249 D HN 0.616 nan 8.370 nan 0.000 0.455 250 E N -0.478 119.733 120.200 0.019 0.000 2.153 250 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 250 E C 1.647 178.259 176.600 0.019 0.000 0.988 250 E CA 1.527 57.937 56.400 0.017 0.000 0.811 250 E CB 0.154 29.864 29.700 0.017 0.000 0.746 250 E HN 0.452 nan 8.360 nan 0.000 0.466 251 T N -2.156 112.412 114.554 0.024 0.000 3.037 251 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 251 T C 1.889 176.603 174.700 0.024 0.000 1.073 251 T CA -0.098 62.018 62.100 0.026 0.000 1.091 251 T CB -0.195 68.692 68.868 0.032 0.000 0.935 251 T HN 0.044 nan 8.240 nan 0.000 0.488 252 I N 2.476 123.060 120.570 0.023 0.000 2.151 252 I HA -0.197 3.972 4.170 -0.000 0.000 0.243 252 I C 2.200 178.325 176.117 0.013 0.000 1.080 252 I CA 1.633 62.944 61.300 0.017 0.000 1.339 252 I CB -0.346 37.662 38.000 0.015 0.000 1.039 252 I HN 0.175 nan 8.210 nan 0.000 0.409 253 D N 0.260 120.668 120.400 0.012 0.000 2.178 253 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 253 D C 2.267 178.574 176.300 0.013 0.000 0.974 253 D CA 1.239 55.245 54.000 0.010 0.000 0.841 253 D CB -0.166 40.639 40.800 0.009 0.000 0.953 253 D HN 0.351 nan 8.370 nan 0.000 0.478 254 M N 0.629 120.239 119.600 0.017 0.000 2.117 254 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 254 M C 2.265 178.577 176.300 0.021 0.000 1.065 254 M CA 1.435 56.747 55.300 0.020 0.000 1.114 254 M CB -0.062 32.552 32.600 0.023 0.000 1.361 254 M HN -0.013 nan 8.290 nan 0.000 0.408 255 A N 0.343 123.175 122.820 0.021 0.000 1.902 255 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 255 A C 2.002 179.598 177.584 0.020 0.000 1.181 255 A CA 1.514 53.564 52.037 0.022 0.000 0.623 255 A CB -0.909 18.103 19.000 0.021 0.000 0.818 255 A HN 0.473 nan 8.150 nan 0.000 0.443 256 I N -0.466 120.113 120.570 0.015 0.000 2.226 256 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 256 I C 2.414 178.539 176.117 0.012 0.000 1.100 256 I CA 1.301 62.608 61.300 0.012 0.000 1.374 256 I CB -0.185 37.818 38.000 0.005 0.000 1.057 256 I HN 0.188 nan 8.210 nan 0.000 0.413 257 K N 0.502 120.909 120.400 0.013 0.000 2.057 257 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 257 K C 1.327 177.937 176.600 0.017 0.000 1.049 257 K CA 1.146 57.441 56.287 0.014 0.000 0.931 257 K CB -0.372 32.136 32.500 0.013 0.000 0.714 257 K HN 0.343 nan 8.250 nan 0.000 0.440 258 N N 1.159 119.872 118.700 0.022 0.000 2.270 258 N HA -0.019 4.720 4.740 -0.000 0.000 0.198 258 N C -0.310 175.218 175.510 0.030 0.000 1.117 258 N CA 0.032 53.099 53.050 0.028 0.000 0.845 258 N CB 0.117 38.624 38.487 0.034 0.000 0.980 258 N HN 0.127 nan 8.380 nan 0.000 0.486 259 N N 0.836 119.551 118.700 0.025 0.000 2.721 259 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 259 N C -0.969 174.561 175.510 0.034 0.000 1.072 259 N CA 0.808 53.873 53.050 0.026 0.000 0.710 259 N CB -1.317 37.183 38.487 0.021 0.000 0.993 259 N HN 0.150 nan 8.380 nan 0.000 0.547 260 T N 0.301 114.876 114.554 0.035 0.000 2.729 260 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 260 T C 0.878 175.597 174.700 0.031 0.000 0.928 260 T CA -0.426 61.697 62.100 0.037 0.000 1.045 260 T CB 1.800 70.689 68.868 0.035 0.000 0.902 260 T HN -0.074 nan 8.240 nan 0.000 0.500 261 V N 4.813 124.748 119.914 0.035 0.000 2.686 261 V HA 0.180 4.300 4.120 -0.000 0.000 0.295 261 V C 0.019 176.127 176.094 0.023 0.000 1.055 261 V CA -0.694 61.627 62.300 0.035 0.000 1.050 261 V CB 0.957 32.806 31.823 0.042 0.000 0.984 261 V HN 0.575 nan 8.190 nan 0.000 0.482 262 L N 4.329 125.570 121.223 0.028 0.000 2.277 262 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 262 L C 0.411 177.290 176.870 0.016 0.000 1.028 262 L CA 0.422 55.270 54.840 0.014 0.000 0.835 262 L CB 0.992 43.070 42.059 0.032 0.000 1.215 262 L HN 0.677 nan 8.230 nan 0.000 0.425 263 S N 6.076 121.755 115.700 -0.035 0.000 2.592 263 S HA 0.554 5.024 4.470 -0.000 0.000 0.305 263 S C -0.152 174.348 174.600 -0.167 0.000 1.118 263 S CA -0.565 57.598 58.200 -0.061 0.000 1.075 263 S CB -0.275 62.903 63.200 -0.037 0.000 1.107 263 S HN 0.501 nan 8.310 nan 0.000 0.503 264 M N 4.161 123.690 119.600 -0.119 0.000 2.227 264 M HA 0.348 4.828 4.480 -0.000 0.000 0.335 264 M C -1.005 175.131 176.300 -0.272 0.000 1.053 264 M CA -0.812 54.394 55.300 -0.158 0.000 0.973 264 M CB 1.674 34.279 32.600 0.009 0.000 1.623 264 M HN 0.508 nan 8.290 nan 0.000 0.434 265 D N 4.215 124.450 120.400 -0.275 0.000 2.493 265 D HA 0.256 4.896 4.640 -0.000 0.000 0.235 265 D C 0.571 176.694 176.300 -0.294 0.000 1.117 265 D CA -0.496 53.332 54.000 -0.287 0.000 0.930 265 D CB 0.086 40.754 40.800 -0.219 0.000 1.010 265 D HN 0.747 nan 8.370 nan 0.000 0.514 266 I N -2.655 117.679 120.570 -0.393 0.000 3.860 266 I HA 0.222 4.392 4.170 -0.000 0.000 0.319 266 I C 1.272 177.133 176.117 -0.427 0.000 1.279 266 I CA -0.475 60.575 61.300 -0.417 0.000 1.220 266 I CB -0.154 37.494 38.000 -0.586 0.000 1.027 266 I HN 0.063 nan 8.210 nan 0.000 0.428 267 F N 1.926 121.461 119.950 -0.692 0.000 2.128 267 F HA -0.032 4.494 4.527 -0.000 0.000 0.295 267 F C 2.197 177.600 175.800 -0.661 0.000 1.100 267 F CA 1.644 59.009 58.000 -1.058 0.000 1.260 267 F CB -0.568 37.882 39.000 -0.918 0.000 1.009 267 F HN -0.060 nan 8.300 nan 0.000 0.476 268 V N -0.315 119.172 119.914 -0.711 0.000 2.594 268 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 268 V C 2.582 178.409 176.094 -0.446 0.000 1.069 268 V CA 2.127 64.020 62.300 -0.678 0.000 1.082 268 V CB -0.752 30.970 31.823 -0.168 0.000 0.680 268 V HN 0.601 nan 8.190 nan 0.000 0.469 269 S N -0.197 115.290 115.700 -0.354 0.000 2.383 269 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 269 S C 1.647 176.124 174.600 -0.205 0.000 1.030 269 S CA 2.005 60.067 58.200 -0.229 0.000 1.002 269 S CB -0.454 62.634 63.200 -0.186 0.000 0.829 269 S HN 0.762 nan 8.310 nan 0.000 0.467 270 D N -0.660 119.585 120.400 -0.258 0.000 2.277 270 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 270 D C 1.389 177.583 176.300 -0.176 0.000 0.962 270 D CA 0.614 54.527 54.000 -0.145 0.000 0.865 270 D CB -0.315 40.498 40.800 0.021 0.000 0.939 270 D HN 0.614 nan 8.370 nan 0.000 0.510 271 Y N 1.112 121.136 120.300 -0.459 0.000 2.184 271 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 271 Y C 2.054 177.846 175.900 -0.181 0.000 1.129 271 Y CA 1.267 59.178 58.100 -0.315 0.000 1.144 271 Y CB -0.217 38.005 38.460 -0.396 0.000 0.995 271 Y HN -0.143 nan 8.280 nan 0.000 0.513 272 I N -0.248 120.224 120.570 -0.163 0.000 2.163 272 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 272 I C 2.258 178.250 176.117 -0.207 0.000 1.081 272 I CA 1.495 62.691 61.300 -0.172 0.000 1.353 272 I CB -0.457 37.495 38.000 -0.081 0.000 1.054 272 I HN 0.212 nan 8.210 nan 0.000 0.407 273 L N 0.030 121.156 121.223 -0.161 0.000 2.156 273 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 273 L C 2.383 179.175 176.870 -0.129 0.000 1.095 273 L CA 1.210 55.975 54.840 -0.126 0.000 0.770 273 L CB -0.844 41.161 42.059 -0.090 0.000 0.914 273 L HN 0.326 nan 8.230 nan 0.000 0.439 274 G N -1.141 107.568 108.800 -0.152 0.000 2.655 274 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 274 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 274 G C 1.370 176.156 174.900 -0.191 0.000 1.279 274 G CA -0.003 45.019 45.100 -0.131 0.000 0.870 274 G HN 0.120 nan 8.290 nan 0.000 0.560 275 E N 0.529 120.547 120.200 -0.305 0.000 2.158 275 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 275 E C 2.451 178.776 176.600 -0.459 0.000 0.982 275 E CA 0.777 56.969 56.400 -0.346 0.000 0.823 275 E CB -0.076 29.418 29.700 -0.343 0.000 0.766 275 E HN 0.341 nan 8.360 nan 0.000 0.468 276 G N -0.074 108.334 108.800 -0.654 0.000 3.042 276 G HA2 0.101 4.061 3.960 -0.000 0.000 0.212 276 G HA3 0.101 4.061 3.960 -0.000 0.000 0.212 276 G C 1.443 176.194 174.900 -0.248 0.000 1.166 276 G CA 0.491 45.287 45.100 -0.507 0.000 0.767 276 G HN 0.265 nan 8.290 nan 0.000 0.546 277 A N 0.874 123.568 122.820 -0.210 0.000 1.972 277 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 277 A C 2.111 179.633 177.584 -0.103 0.000 1.169 277 A CA 1.865 53.823 52.037 -0.132 0.000 0.635 277 A CB -0.251 18.681 19.000 -0.112 0.000 0.810 277 A HN 0.361 nan 8.150 nan 0.000 0.446 278 K N -0.299 120.036 120.400 -0.109 0.000 1.965 278 K HA 0.021 4.341 4.320 -0.000 0.000 0.214 278 K C 0.552 177.113 176.600 -0.066 0.000 1.046 278 K CA 1.384 57.625 56.287 -0.076 0.000 0.944 278 K CB -0.199 32.259 32.500 -0.070 0.000 0.726 278 K HN 0.391 nan 8.250 nan 0.000 0.441 279 A N -0.764 122.012 122.820 -0.073 0.000 2.332 279 A HA 0.547 4.867 4.320 -0.000 0.000 0.300 279 A C 0.187 177.745 177.584 -0.043 0.000 1.153 279 A CA 0.015 52.026 52.037 -0.044 0.000 0.764 279 A CB 1.547 20.536 19.000 -0.019 0.000 1.174 279 A HN 0.619 nan 8.150 nan 0.000 0.467 280 G N 1.572 110.347 108.800 -0.040 0.000 2.541 280 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.201 280 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.201 280 G C -0.033 174.839 174.900 -0.046 0.000 1.026 280 G CA 0.028 45.106 45.100 -0.036 0.000 0.687 280 G HN 0.826 nan 8.290 nan 0.000 0.492 281 I N 3.087 123.623 120.570 -0.056 0.000 2.378 281 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 281 I C 0.881 176.961 176.117 -0.062 0.000 0.992 281 I CA -1.078 60.187 61.300 -0.060 0.000 1.154 281 I CB 1.608 39.567 38.000 -0.069 0.000 1.315 281 I HN 0.410 nan 8.210 nan 0.000 0.448 282 R N 3.725 124.189 120.500 -0.059 0.000 2.615 282 R HA 0.221 4.561 4.340 -0.000 0.000 0.270 282 R C 0.607 176.874 176.300 -0.056 0.000 1.081 282 R CA -0.459 55.607 56.100 -0.057 0.000 1.154 282 R CB 0.967 31.233 30.300 -0.057 0.000 1.063 282 R HN 0.545 nan 8.270 nan 0.000 0.519 283 E N 0.824 120.994 120.200 -0.051 0.000 2.106 283 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 283 E C 1.624 178.195 176.600 -0.048 0.000 0.984 283 E CA 1.698 58.069 56.400 -0.048 0.000 0.806 283 E CB -0.031 29.644 29.700 -0.041 0.000 0.750 283 E HN 0.778 nan 8.360 nan 0.000 0.458 284 E N -0.494 119.678 120.200 -0.047 0.000 2.085 284 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 284 E C 1.852 178.419 176.600 -0.054 0.000 0.994 284 E CA 1.400 57.772 56.400 -0.046 0.000 0.801 284 E CB -0.088 29.585 29.700 -0.045 0.000 0.743 284 E HN 0.182 nan 8.360 nan 0.000 0.453 285 S N 0.244 115.909 115.700 -0.059 0.000 2.383 285 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 285 S C 1.904 176.457 174.600 -0.078 0.000 1.026 285 S CA 0.564 58.723 58.200 -0.068 0.000 0.981 285 S CB -0.045 63.116 63.200 -0.064 0.000 0.818 285 S HN 0.252 nan 8.310 nan 0.000 0.472 286 L N 1.634 122.814 121.223 -0.072 0.000 2.156 286 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 286 L C 2.121 178.950 176.870 -0.068 0.000 1.095 286 L CA 0.656 55.451 54.840 -0.075 0.000 0.770 286 L CB -0.539 41.478 42.059 -0.070 0.000 0.914 286 L HN 0.265 nan 8.230 nan 0.000 0.439 287 N N 0.476 119.141 118.700 -0.059 0.000 2.166 287 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 287 N C 1.705 177.181 175.510 -0.057 0.000 1.019 287 N CA 1.272 54.292 53.050 -0.050 0.000 0.856 287 N CB -0.048 38.414 38.487 -0.041 0.000 0.993 287 N HN 0.415 nan 8.380 nan 0.000 0.426 288 K N 0.534 120.889 120.400 -0.076 0.000 2.167 288 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 288 K C 1.681 178.196 176.600 -0.140 0.000 1.052 288 K CA 0.548 56.774 56.287 -0.102 0.000 0.956 288 K CB 0.093 32.520 32.500 -0.122 0.000 0.735 288 K HN -0.001 nan 8.250 nan 0.000 0.451 289 E N 1.482 121.601 120.200 -0.135 0.000 2.208 289 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 289 E C 1.717 178.252 176.600 -0.109 0.000 0.988 289 E CA 1.057 57.368 56.400 -0.148 0.000 0.828 289 E CB 0.113 29.733 29.700 -0.133 0.000 0.763 289 E HN 0.104 nan 8.360 nan 0.000 0.478 290 R N -0.554 119.901 120.500 -0.076 0.000 2.091 290 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 290 R C 2.048 178.334 176.300 -0.023 0.000 1.136 290 R CA 1.297 57.370 56.100 -0.046 0.000 0.959 290 R CB -0.306 29.974 30.300 -0.035 0.000 0.856 290 R HN 0.187 nan 8.270 nan 0.000 0.437 291 L N -0.387 120.826 121.223 -0.018 0.000 2.109 291 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 291 L C 2.105 179.044 176.870 0.116 0.000 1.086 291 L CA 1.300 56.172 54.840 0.054 0.000 0.760 291 L CB -0.155 41.940 42.059 0.061 0.000 0.910 291 L HN -0.027 nan 8.230 nan 0.000 0.437 292 V N -1.275 118.601 119.914 -0.063 0.000 2.500 292 V HA 0.031 4.150 4.120 -0.000 0.000 0.243 292 V C 2.371 178.364 176.094 -0.168 0.000 1.039 292 V CA 1.293 63.450 62.300 -0.238 0.000 1.053 292 V CB -0.765 30.775 31.823 -0.473 0.000 0.695 292 V HN 0.494 nan 8.190 nan 0.000 0.463 293 G N 0.438 109.160 108.800 -0.129 0.000 2.552 293 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.216 293 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.216 293 G C 1.547 176.371 174.900 -0.127 0.000 1.240 293 G CA 1.421 46.440 45.100 -0.136 0.000 0.796 293 G HN 0.451 nan 8.290 nan 0.000 0.568 294 K N 0.554 120.914 120.400 -0.066 0.000 2.032 294 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 294 K C 2.380 178.929 176.600 -0.084 0.000 1.048 294 K CA 1.938 58.192 56.287 -0.055 0.000 0.927 294 K CB -0.283 32.231 32.500 0.023 0.000 0.712 294 K HN 0.258 nan 8.250 nan 0.000 0.441 295 K N 0.429 120.833 120.400 0.007 0.000 2.211 295 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 295 K C 2.212 178.821 176.600 0.016 0.000 1.050 295 K CA 1.338 57.672 56.287 0.078 0.000 0.945 295 K CB -0.070 32.597 32.500 0.280 0.000 0.732 295 K HN 0.341 nan 8.250 nan 0.000 0.451 296 Q N 0.639 120.385 119.800 -0.089 0.000 2.050 296 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 296 Q C 1.902 177.812 176.000 -0.151 0.000 0.980 296 Q CA 1.738 57.460 55.803 -0.134 0.000 0.840 296 Q CB -0.059 28.562 28.738 -0.195 0.000 0.898 296 Q HN 0.342 nan 8.270 nan 0.000 0.424 297 R N -0.166 120.122 120.500 -0.353 0.000 2.153 297 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 297 R C 1.583 177.647 176.300 -0.394 0.000 1.072 297 R CA 1.065 56.822 56.100 -0.571 0.000 0.990 297 R CB -0.430 29.075 30.300 -1.326 0.000 0.889 297 R HN 0.345 nan 8.270 nan 0.000 0.452 298 E N 1.349 121.366 120.200 -0.304 0.000 2.049 298 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 298 E C 1.530 178.192 176.600 0.102 0.000 1.007 298 E CA 1.517 57.939 56.400 0.037 0.000 0.809 298 E CB -0.100 29.640 29.700 0.066 0.000 0.749 298 E HN 0.431 nan 8.360 nan 0.000 0.450 299 N N 0.055 118.797 118.700 0.071 0.000 2.409 299 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 299 N C 1.517 177.094 175.510 0.112 0.000 1.032 299 N CA 0.462 53.566 53.050 0.091 0.000 0.898 299 N CB -0.164 38.377 38.487 0.090 0.000 0.971 299 N HN 0.151 nan 8.380 nan 0.000 0.441 300 F N 1.416 121.350 119.950 -0.026 0.000 2.146 300 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 300 F C 2.393 178.253 175.800 0.099 0.000 1.096 300 F CA 0.924 58.925 58.000 0.003 0.000 1.275 300 F CB -0.191 38.768 39.000 -0.069 0.000 1.008 300 F HN -0.121 nan 8.300 nan 0.000 0.480 301 M N 0.602 120.271 119.600 0.115 0.000 2.086 301 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 301 M C 2.071 178.393 176.300 0.036 0.000 1.067 301 M CA 2.213 57.572 55.300 0.100 0.000 1.116 301 M CB -0.544 32.257 32.600 0.336 0.000 1.348 301 M HN 0.252 nan 8.290 nan 0.000 0.407 302 N N 0.349 119.085 118.700 0.059 0.000 2.120 302 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 302 N C 1.534 177.045 175.510 0.002 0.000 1.024 302 N CA 1.956 55.029 53.050 0.038 0.000 0.852 302 N CB -0.261 38.258 38.487 0.054 0.000 1.003 302 N HN 0.465 nan 8.380 nan 0.000 0.424 303 A N -0.891 121.921 122.820 -0.014 0.000 1.930 303 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 303 A C 2.153 179.714 177.584 -0.037 0.000 1.175 303 A CA 1.683 53.706 52.037 -0.022 0.000 0.627 303 A CB -1.024 17.970 19.000 -0.010 0.000 0.815 303 A HN 0.564 nan 8.150 nan 0.000 0.443 304 H N -0.617 118.323 119.070 -0.218 0.000 2.357 304 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 304 H C 2.200 177.464 175.328 -0.106 0.000 1.082 304 H CA 1.823 57.746 56.048 -0.208 0.000 1.342 304 H CB -0.028 29.520 29.762 -0.357 0.000 1.389 304 H HN 0.290 nan 8.280 nan 0.000 0.511 305 R N 0.256 120.689 120.500 -0.112 0.000 2.081 305 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 305 R C 2.371 178.604 176.300 -0.110 0.000 1.131 305 R CA 1.398 57.427 56.100 -0.118 0.000 0.960 305 R CB -0.107 30.174 30.300 -0.030 0.000 0.856 305 R HN 0.336 nan 8.270 nan 0.000 0.436 306 R N -1.745 118.710 120.500 -0.074 0.000 2.236 306 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 306 R C 0.570 176.833 176.300 -0.062 0.000 1.036 306 R CA 0.892 56.961 56.100 -0.052 0.000 1.001 306 R CB 0.384 30.670 30.300 -0.024 0.000 0.896 306 R HN 0.419 nan 8.270 nan 0.000 0.464 307 G N -0.075 108.671 108.800 -0.090 0.000 2.145 307 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.145 307 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.145 307 G C -0.081 174.796 174.900 -0.039 0.000 1.017 307 G CA -0.246 44.801 45.100 -0.087 0.000 0.682 307 G HN 0.434 nan 8.290 nan 0.000 0.504 308 A N 0.207 123.014 122.820 -0.020 0.000 2.388 308 A HA 0.712 5.032 4.320 -0.000 0.000 0.257 308 A C 0.758 178.366 177.584 0.040 0.000 1.095 308 A CA -0.242 51.802 52.037 0.011 0.000 0.791 308 A CB 0.244 19.253 19.000 0.014 0.000 1.029 308 A HN 0.846 nan 8.150 nan 0.000 0.489 309 I N 2.525 123.121 120.570 0.042 0.000 2.581 309 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 309 I C -0.322 175.838 176.117 0.071 0.000 1.129 309 I CA 0.811 62.147 61.300 0.059 0.000 1.397 309 I CB -0.180 37.847 38.000 0.045 0.000 1.399 309 I HN 0.392 nan 8.210 nan 0.000 0.537 310 I N 6.168 126.799 120.570 0.101 0.000 2.433 310 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 310 I C 0.429 176.625 176.117 0.132 0.000 1.001 310 I CA -0.454 60.918 61.300 0.121 0.000 1.119 310 I CB 1.991 40.082 38.000 0.152 0.000 1.289 310 I HN 0.573 nan 8.210 nan 0.000 0.438 311 T N 1.723 116.345 114.554 0.115 0.000 2.944 311 T HA 0.430 4.780 4.350 -0.000 0.000 0.284 311 T C -0.407 174.389 174.700 0.160 0.000 1.010 311 T CA -0.587 61.588 62.100 0.125 0.000 1.025 311 T CB 1.457 70.372 68.868 0.078 0.000 1.079 311 T HN 0.252 nan 8.240 nan 0.000 0.516 312 F N 1.809 121.781 119.950 0.037 0.000 2.487 312 F HA 0.514 5.041 4.527 -0.000 0.000 0.364 312 F C 0.627 176.440 175.800 0.021 0.000 1.126 312 F CA 0.031 58.029 58.000 -0.004 0.000 1.135 312 F CB -0.518 38.475 39.000 -0.011 0.000 1.127 312 F HN 0.891 nan 8.300 nan 0.000 0.559 313 G N 2.883 111.482 108.800 -0.336 0.000 2.638 313 G HA2 0.440 4.400 3.960 -0.000 0.000 0.302 313 G HA3 0.440 4.400 3.960 -0.000 0.000 0.302 313 G C -0.018 174.639 174.900 -0.405 0.000 1.365 313 G CA -0.155 44.795 45.100 -0.250 0.000 0.987 313 G HN 0.576 nan 8.290 nan 0.000 0.495 314 T N -2.074 112.328 114.554 -0.254 0.000 2.964 314 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 314 T C 0.626 175.370 174.700 0.073 0.000 0.982 314 T CA 0.806 62.821 62.100 -0.142 0.000 0.959 314 T CB 0.231 69.093 68.868 -0.011 0.000 1.141 314 T HN 0.531 nan 8.240 nan 0.000 0.494 315 D N 2.060 122.499 120.400 0.064 0.000 2.705 315 D HA -0.123 4.516 4.640 -0.000 0.000 0.240 315 D C 0.177 176.378 176.300 -0.166 0.000 1.137 315 D CA 0.739 54.827 54.000 0.147 0.000 0.677 315 D CB -1.332 39.574 40.800 0.176 0.000 1.049 315 D HN 0.866 nan 8.370 nan 0.000 0.427 316 A N -0.236 122.327 122.820 -0.428 0.000 2.488 316 A HA 0.547 4.867 4.320 -0.000 0.000 0.249 316 A C 1.688 178.738 177.584 -0.890 0.000 1.083 316 A CA 1.339 52.693 52.037 -1.138 0.000 0.768 316 A CB 0.752 19.271 19.000 -0.802 0.000 1.017 316 A HN 1.081 nan 8.150 nan 0.000 0.496 317 G N 1.252 109.332 108.800 -1.201 0.000 2.796 317 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.198 317 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.198 317 G C 0.969 175.619 174.900 -0.416 0.000 1.062 317 G CA 0.270 45.046 45.100 -0.540 0.000 0.752 317 G HN 0.577 nan 8.290 nan 0.000 0.487 318 I N 1.692 122.021 120.570 -0.402 0.000 2.141 318 I HA 0.196 4.366 4.170 -0.000 0.000 0.236 318 I C 1.910 177.794 176.117 -0.388 0.000 1.071 318 I CA 1.065 62.231 61.300 -0.223 0.000 1.345 318 I CB -0.587 37.384 38.000 -0.048 0.000 1.066 318 I HN 0.340 nan 8.210 nan 0.000 0.406 319 F N 1.386 120.889 119.950 -0.745 0.000 2.435 319 F HA 0.294 4.821 4.527 -0.000 0.000 0.316 319 F C 0.014 175.471 175.800 -0.571 0.000 1.220 319 F CA -1.310 56.006 58.000 -1.139 0.000 1.241 319 F CB -0.313 38.095 39.000 -0.986 0.000 1.234 319 F HN -0.080 nan 8.300 nan 0.000 0.569 320 D N 0.490 120.746 120.400 -0.240 0.000 2.389 320 D HA 0.066 4.705 4.640 -0.000 0.000 0.247 320 D C 0.149 176.334 176.300 -0.192 0.000 1.128 320 D CA 0.134 54.040 54.000 -0.156 0.000 0.884 320 D CB 0.061 40.889 40.800 0.047 0.000 1.194 320 D HN 0.445 nan 8.370 nan 0.000 0.441 321 H N 0.802 119.786 119.070 -0.144 0.000 2.897 321 H HA 0.259 4.815 4.556 -0.000 0.000 0.347 321 H C 1.569 176.915 175.328 0.030 0.000 1.068 321 H CA 1.185 57.173 56.048 -0.101 0.000 1.426 321 H CB 0.981 30.693 29.762 -0.084 0.000 1.410 321 H HN 0.738 nan 8.280 nan 0.000 0.597 322 G N 3.341 112.245 108.800 0.172 0.000 2.279 322 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.223 322 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.223 322 G C 0.609 175.637 174.900 0.212 0.000 1.015 322 G CA 0.193 45.406 45.100 0.188 0.000 0.621 322 G HN 0.558 nan 8.290 nan 0.000 0.506 323 D N 1.134 121.682 120.400 0.246 0.000 2.370 323 D HA 0.202 4.842 4.640 -0.000 0.000 0.230 323 D C 1.827 178.252 176.300 0.208 0.000 1.143 323 D CA 0.058 54.196 54.000 0.230 0.000 0.834 323 D CB -0.192 40.768 40.800 0.267 0.000 0.944 323 D HN 0.449 nan 8.370 nan 0.000 0.504 324 N N 1.083 119.952 118.700 0.282 0.000 2.120 324 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 324 N C 1.699 177.340 175.510 0.217 0.000 1.024 324 N CA 1.205 54.379 53.050 0.207 0.000 0.852 324 N CB -0.213 38.114 38.487 -0.267 0.000 1.003 324 N HN 0.143 nan 8.380 nan 0.000 0.424 325 A N 0.805 123.875 122.820 0.417 0.000 2.216 325 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 325 A C 1.699 179.471 177.584 0.313 0.000 1.160 325 A CA 0.761 53.161 52.037 0.604 0.000 0.725 325 A CB -0.324 19.038 19.000 0.603 0.000 0.784 325 A HN 0.217 nan 8.150 nan 0.000 0.472 326 K N -0.531 119.795 120.400 -0.124 0.000 2.360 326 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 326 K C 1.996 178.409 176.600 -0.311 0.000 1.046 326 K CA 1.275 57.335 56.287 -0.378 0.000 0.945 326 K CB -0.054 31.851 32.500 -0.993 0.000 0.750 326 K HN 0.686 nan 8.250 nan 0.000 0.464 327 Q N -0.004 119.610 119.800 -0.310 0.000 2.297 327 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 327 Q C 1.438 177.560 176.000 0.202 0.000 0.962 327 Q CA 0.843 56.575 55.803 -0.118 0.000 0.879 327 Q CB 0.055 28.570 28.738 -0.371 0.000 0.947 327 Q HN 0.183 nan 8.270 nan 0.000 0.462 328 F N 0.306 120.474 119.950 0.364 0.000 2.126 328 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 328 F C 2.347 178.261 175.800 0.190 0.000 1.096 328 F CA 1.300 59.456 58.000 0.261 0.000 1.255 328 F CB -0.714 38.347 39.000 0.103 0.000 0.997 328 F HN 0.178 nan 8.300 nan 0.000 0.479 329 A N -1.236 121.792 122.820 0.348 0.000 1.933 329 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 329 A C 2.000 179.688 177.584 0.175 0.000 1.175 329 A CA 1.402 53.559 52.037 0.201 0.000 0.628 329 A CB -1.302 17.769 19.000 0.120 0.000 0.814 329 A HN 0.460 nan 8.150 nan 0.000 0.444 330 Y N -1.640 118.752 120.300 0.153 0.000 2.314 330 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 330 Y C 2.499 178.556 175.900 0.262 0.000 1.129 330 Y CA 1.502 59.732 58.100 0.217 0.000 1.201 330 Y CB -0.257 38.298 38.460 0.159 0.000 0.999 330 Y HN 0.282 nan 8.280 nan 0.000 0.541 331 M N -0.316 119.489 119.600 0.343 0.000 2.086 331 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 331 M C 2.291 178.826 176.300 0.392 0.000 1.067 331 M CA 1.750 57.257 55.300 0.344 0.000 1.116 331 M CB -0.345 32.461 32.600 0.343 0.000 1.348 331 M HN 0.234 nan 8.290 nan 0.000 0.407 332 V N -3.235 116.841 119.914 0.270 0.000 2.719 332 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 332 V C 1.978 178.143 176.094 0.117 0.000 1.065 332 V CA 1.502 63.910 62.300 0.180 0.000 1.086 332 V CB -0.877 31.020 31.823 0.123 0.000 0.700 332 V HN 0.418 nan 8.190 nan 0.000 0.467 333 E N -0.133 120.114 120.200 0.078 0.000 2.274 333 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 333 E C 0.951 177.366 176.600 -0.308 0.000 0.996 333 E CA 1.077 57.388 56.400 -0.149 0.000 0.840 333 E CB -0.064 29.485 29.700 -0.252 0.000 0.772 333 E HN 0.922 nan 8.360 nan 0.000 0.491 334 W N -0.173 121.245 121.300 0.196 0.000 2.862 334 W HA 0.339 4.999 4.660 -0.000 0.000 0.426 334 W C 0.846 177.529 176.519 0.272 0.000 0.950 334 W CA 0.322 57.834 57.345 0.278 0.000 2.150 334 W CB 0.818 30.525 29.460 0.412 0.000 1.161 334 W HN 0.079 nan 8.180 nan 0.000 0.696 335 G N 0.484 109.461 108.800 0.294 0.000 2.135 335 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.183 335 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.183 335 G C -0.001 175.011 174.900 0.186 0.000 1.004 335 G CA -0.751 44.467 45.100 0.196 0.000 0.677 335 G HN 0.111 nan 8.290 nan 0.000 0.512 336 M N 1.687 121.365 119.600 0.129 0.000 2.342 336 M HA 0.433 4.913 4.480 -0.000 0.000 0.332 336 M C 1.299 177.671 176.300 0.120 0.000 1.166 336 M CA -0.098 55.230 55.300 0.046 0.000 1.086 336 M CB 1.175 33.755 32.600 -0.033 0.000 1.541 336 M HN 0.417 nan 8.290 nan 0.000 0.462 337 T N -0.881 113.753 114.554 0.133 0.000 2.913 337 T HA 0.224 4.574 4.350 -0.000 0.000 0.297 337 T C -2.116 172.640 174.700 0.092 0.000 1.029 337 T CA -1.564 60.595 62.100 0.098 0.000 1.104 337 T CB 0.674 69.594 68.868 0.087 0.000 0.964 337 T HN 0.376 nan 8.240 nan 0.000 0.532 338 P HA -0.193 nan 4.420 nan 0.000 0.219 338 P C 1.641 178.967 177.300 0.044 0.000 1.158 338 P CA 0.777 63.909 63.100 0.053 0.000 0.895 338 P CB -0.071 31.641 31.700 0.019 0.000 0.792 339 L N -0.072 121.173 121.223 0.037 0.000 2.046 339 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 339 L C 2.087 178.995 176.870 0.063 0.000 1.077 339 L CA 1.944 56.803 54.840 0.032 0.000 0.747 339 L CB -1.238 40.835 42.059 0.023 0.000 0.896 339 L HN -0.067 nan 8.230 nan 0.000 0.432 340 E N -0.506 119.749 120.200 0.092 0.000 2.150 340 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 340 E C 2.159 178.838 176.600 0.132 0.000 0.985 340 E CA 0.979 57.451 56.400 0.120 0.000 0.814 340 E CB -0.263 29.535 29.700 0.163 0.000 0.752 340 E HN 0.674 nan 8.360 nan 0.000 0.466 341 A N 0.635 123.549 122.820 0.156 0.000 1.969 341 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 341 A C 2.056 179.825 177.584 0.310 0.000 1.169 341 A CA 0.910 53.103 52.037 0.261 0.000 0.635 341 A CB -0.330 18.866 19.000 0.326 0.000 0.810 341 A HN 0.140 nan 8.150 nan 0.000 0.445 342 I N -1.079 119.589 120.570 0.162 0.000 2.400 342 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 342 I C 2.632 178.798 176.117 0.082 0.000 1.109 342 I CA 0.897 62.243 61.300 0.075 0.000 1.425 342 I CB -0.393 37.563 38.000 -0.074 0.000 1.094 342 I HN 0.342 nan 8.210 nan 0.000 0.425 343 Q N 0.891 120.739 119.800 0.080 0.000 2.152 343 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 343 Q C 2.414 178.469 176.000 0.092 0.000 0.985 343 Q CA 1.869 57.717 55.803 0.075 0.000 0.863 343 Q CB -0.305 28.478 28.738 0.075 0.000 0.904 343 Q HN 0.595 nan 8.270 nan 0.000 0.422 344 A N -0.182 122.719 122.820 0.136 0.000 2.067 344 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 344 A C 1.983 179.672 177.584 0.174 0.000 1.158 344 A CA 1.501 53.635 52.037 0.162 0.000 0.661 344 A CB -0.160 18.972 19.000 0.220 0.000 0.801 344 A HN 0.232 nan 8.150 nan 0.000 0.452 345 S N -1.716 114.076 115.700 0.153 0.000 2.554 345 S HA 0.134 4.604 4.470 -0.000 0.000 0.226 345 S C 1.259 175.900 174.600 0.069 0.000 0.980 345 S CA 0.919 59.191 58.200 0.120 0.000 0.939 345 S CB -0.271 62.916 63.200 -0.021 0.000 0.832 345 S HN 0.781 nan 8.310 nan 0.000 0.486 346 T N -0.062 114.519 114.554 0.045 0.000 3.413 346 T HA 0.245 4.595 4.350 -0.000 0.000 0.187 346 T C 1.650 176.358 174.700 0.013 0.000 0.961 346 T CA 0.448 62.565 62.100 0.029 0.000 1.085 346 T CB -0.982 67.904 68.868 0.030 0.000 1.345 346 T HN 0.256 nan 8.240 nan 0.000 0.326 347 I N 0.609 121.198 120.570 0.031 0.000 2.394 347 I HA 0.219 4.389 4.170 -0.000 0.000 0.251 347 I C 2.386 178.505 176.117 0.002 0.000 1.136 347 I CA 1.194 62.517 61.300 0.037 0.000 1.425 347 I CB -0.481 37.550 38.000 0.051 0.000 1.079 347 I HN 0.045 nan 8.210 nan 0.000 0.425 348 K N 1.379 121.777 120.400 -0.003 0.000 2.103 348 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 348 K C 2.256 178.796 176.600 -0.100 0.000 1.052 348 K CA 1.972 58.251 56.287 -0.014 0.000 0.945 348 K CB -0.721 31.799 32.500 0.034 0.000 0.722 348 K HN 0.638 nan 8.250 nan 0.000 0.443 349 T N -1.921 112.513 114.554 -0.200 0.000 2.857 349 T HA 0.027 4.376 4.350 -0.000 0.000 0.266 349 T C 2.038 176.286 174.700 -0.753 0.000 1.048 349 T CA 0.908 62.666 62.100 -0.569 0.000 1.139 349 T CB -0.314 68.136 68.868 -0.697 0.000 0.874 349 T HN 0.072 nan 8.240 nan 0.000 0.455 350 A N 1.590 124.195 122.820 -0.358 0.000 1.969 350 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 350 A C 2.548 180.093 177.584 -0.064 0.000 1.169 350 A CA 1.874 53.812 52.037 -0.164 0.000 0.635 350 A CB -1.306 17.683 19.000 -0.018 0.000 0.810 350 A HN 0.535 nan 8.150 nan 0.000 0.445 351 T N -0.024 114.494 114.554 -0.060 0.000 2.812 351 T HA -0.077 4.273 4.350 -0.000 0.000 0.264 351 T C 1.843 176.547 174.700 0.008 0.000 1.042 351 T CA 1.317 63.412 62.100 -0.008 0.000 1.140 351 T CB -0.342 68.528 68.868 0.003 0.000 0.870 351 T HN 0.335 nan 8.240 nan 0.000 0.445 352 L N 0.886 122.089 121.223 -0.034 0.000 2.012 352 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 352 L C 1.853 178.856 176.870 0.221 0.000 1.073 352 L CA 1.904 56.773 54.840 0.048 0.000 0.748 352 L CB -0.907 41.155 42.059 0.005 0.000 0.891 352 L HN 0.136 nan 8.230 nan 0.000 0.431 353 F N 0.700 120.677 119.950 0.045 0.000 2.293 353 F HA 0.223 4.750 4.527 -0.000 0.000 0.300 353 F C 2.163 177.980 175.800 0.028 0.000 1.086 353 F CA 0.541 58.563 58.000 0.038 0.000 1.375 353 F CB -1.402 37.623 39.000 0.042 0.000 1.045 353 F HN 0.307 nan 8.300 nan 0.000 0.516 354 G N 0.752 109.672 108.800 0.200 0.000 2.132 354 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 354 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 354 G C 0.092 175.044 174.900 0.087 0.000 1.000 354 G CA -0.022 45.144 45.100 0.108 0.000 0.693 354 G HN 0.312 nan 8.290 nan 0.000 0.515 355 I N 0.743 121.378 120.570 0.108 0.000 2.312 355 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 355 I C 0.617 176.731 176.117 -0.005 0.000 1.008 355 I CA -0.850 60.489 61.300 0.064 0.000 1.226 355 I CB 1.362 39.429 38.000 0.113 0.000 1.371 355 I HN 0.114 nan 8.210 nan 0.000 0.468 356 E N 4.930 125.100 120.200 -0.051 0.000 2.390 356 E HA 0.097 4.447 4.350 -0.000 0.000 0.261 356 E C -0.016 176.416 176.600 -0.279 0.000 1.076 356 E CA 0.267 56.585 56.400 -0.136 0.000 0.905 356 E CB 0.354 29.989 29.700 -0.109 0.000 0.984 356 E HN 0.521 nan 8.360 nan 0.000 0.427 357 N N 0.712 119.047 118.700 -0.610 0.000 2.776 357 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 357 N C -1.177 173.847 175.510 -0.810 0.000 1.111 357 N CA 1.425 53.760 53.050 -1.192 0.000 0.711 357 N CB -1.759 36.352 38.487 -0.627 0.000 1.065 357 N HN 0.481 nan 8.380 nan 0.000 0.556 358 I N -6.888 113.427 120.570 -0.425 0.000 3.042 358 I HA 0.830 5.000 4.170 -0.000 0.000 0.310 358 I C 1.368 177.650 176.117 0.274 0.000 1.117 358 I CA -0.271 61.045 61.300 0.028 0.000 1.003 358 I CB 2.034 40.065 38.000 0.051 0.000 1.228 358 I HN -0.006 nan 8.210 nan 0.000 0.443 359 G N 1.884 110.849 108.800 0.276 0.000 2.213 359 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.236 359 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.236 359 G C 0.012 175.012 174.900 0.167 0.000 0.991 359 G CA 0.040 45.255 45.100 0.192 0.000 0.629 359 G HN 0.781 nan 8.290 nan 0.000 0.517 360 Q N -0.319 119.608 119.800 0.211 0.000 2.342 360 Q HA 0.682 5.021 4.340 -0.000 0.000 0.267 360 Q C 0.004 175.936 176.000 -0.113 0.000 1.038 360 Q CA -0.912 54.845 55.803 -0.077 0.000 0.832 360 Q CB 2.116 30.595 28.738 -0.431 0.000 1.323 360 Q HN 0.368 nan 8.270 nan 0.000 0.448 361 I N 2.823 123.328 120.570 -0.108 0.000 2.406 361 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 361 I C 0.019 175.948 176.117 -0.315 0.000 1.101 361 I CA 0.590 61.770 61.300 -0.199 0.000 1.334 361 I CB -0.111 37.736 38.000 -0.256 0.000 1.421 361 I HN 0.308 nan 8.210 nan 0.000 0.513 362 K N 4.958 125.161 120.400 -0.329 0.000 2.587 362 K HA 0.282 4.602 4.320 -0.000 0.000 0.276 362 K C -1.121 175.388 176.600 -0.152 0.000 0.956 362 K CA -0.889 55.184 56.287 -0.355 0.000 0.857 362 K CB 2.239 34.275 32.500 -0.773 0.000 1.431 362 K HN 0.431 nan 8.250 nan 0.000 0.420 363 E N 0.050 120.204 120.200 -0.078 0.000 2.324 363 E HA 0.163 4.513 4.350 -0.000 0.000 0.271 363 E C 0.717 177.392 176.600 0.124 0.000 1.028 363 E CA 1.150 57.561 56.400 0.017 0.000 0.890 363 E CB 0.647 30.351 29.700 0.007 0.000 1.004 363 E HN 0.854 nan 8.360 nan 0.000 0.431 364 G N 3.661 112.548 108.800 0.146 0.000 2.234 364 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.235 364 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.235 364 G C 0.121 175.162 174.900 0.235 0.000 0.997 364 G CA -0.466 44.739 45.100 0.175 0.000 0.623 364 G HN 0.518 nan 8.290 nan 0.000 0.514 365 F N 1.916 121.868 119.950 0.004 0.000 2.406 365 F HA 0.394 4.920 4.527 -0.000 0.000 0.327 365 F C 0.928 176.737 175.800 0.015 0.000 1.153 365 F CA -0.651 57.355 58.000 0.010 0.000 1.218 365 F CB 0.535 39.537 39.000 0.003 0.000 1.215 365 F HN -0.057 nan 8.300 nan 0.000 0.570 366 D N 1.290 121.761 120.400 0.119 0.000 2.414 366 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 366 D C -0.101 176.271 176.300 0.121 0.000 1.129 366 D CA 0.147 54.201 54.000 0.089 0.000 0.885 366 D CB 1.283 42.111 40.800 0.047 0.000 1.198 366 D HN 0.531 nan 8.370 nan 0.000 0.437 367 A N 2.835 125.716 122.820 0.102 0.000 3.077 367 A HA 0.070 4.390 4.320 -0.000 0.000 0.255 367 A C -0.359 177.282 177.584 0.095 0.000 1.728 367 A CA -0.331 51.766 52.037 0.101 0.000 1.383 367 A CB -0.255 18.810 19.000 0.108 0.000 1.097 367 A HN 0.234 nan 8.150 nan 0.000 0.634 368 D N 1.502 121.956 120.400 0.091 0.000 2.485 368 D HA 0.412 5.052 4.640 -0.000 0.000 0.221 368 D C -0.326 176.009 176.300 0.059 0.000 1.112 368 D CA 0.424 54.468 54.000 0.073 0.000 0.911 368 D CB 0.666 41.512 40.800 0.078 0.000 1.019 368 D HN 0.421 nan 8.370 nan 0.000 0.516 369 I N 0.960 121.564 120.570 0.056 0.000 2.465 369 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 369 I C -0.313 175.849 176.117 0.075 0.000 1.014 369 I CA -1.120 60.230 61.300 0.083 0.000 1.093 369 I CB 2.517 40.601 38.000 0.139 0.000 1.267 369 I HN -0.172 nan 8.210 nan 0.000 0.431 370 V N 4.331 124.287 119.914 0.072 0.000 2.448 370 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 370 V C 0.430 176.616 176.094 0.153 0.000 1.025 370 V CA -0.464 61.874 62.300 0.064 0.000 0.859 370 V CB 1.822 33.614 31.823 -0.052 0.000 0.988 370 V HN 0.903 nan 8.190 nan 0.000 0.431 371 G N 2.802 111.782 108.800 0.301 0.000 2.367 371 G HA2 0.602 4.562 3.960 -0.000 0.000 0.314 371 G HA3 0.602 4.562 3.960 -0.000 0.000 0.314 371 G C -1.234 173.723 174.900 0.096 0.000 1.130 371 G CA -0.427 44.791 45.100 0.197 0.000 0.864 371 G HN 0.668 nan 8.290 nan 0.000 0.486 372 V N 3.532 123.462 119.914 0.027 0.000 2.888 372 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 372 V C 1.064 177.150 176.094 -0.014 0.000 1.114 372 V CA -0.801 61.497 62.300 -0.004 0.000 0.940 372 V CB 1.849 33.644 31.823 -0.046 0.000 1.021 372 V HN 0.744 nan 8.190 nan 0.000 0.426 373 I N 2.430 122.993 120.570 -0.012 0.000 2.133 373 I HA 0.063 4.233 4.170 -0.000 0.000 0.238 373 I C 0.929 177.032 176.117 -0.023 0.000 1.074 373 I CA 1.042 62.334 61.300 -0.014 0.000 1.342 373 I CB -0.335 37.661 38.000 -0.006 0.000 1.053 373 I HN 0.605 nan 8.210 nan 0.000 0.404 374 E N 1.722 121.905 120.200 -0.027 0.000 2.280 374 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 374 E C -0.259 176.316 176.600 -0.042 0.000 1.064 374 E CA -0.809 55.572 56.400 -0.031 0.000 0.900 374 E CB 0.607 30.290 29.700 -0.028 0.000 1.123 374 E HN 0.191 nan 8.360 nan 0.000 0.418 375 N N 2.010 120.684 118.700 -0.042 0.000 2.452 375 N HA -0.000 4.740 4.740 -0.000 0.000 0.266 375 N C -1.907 173.568 175.510 -0.058 0.000 1.209 375 N CA -1.150 51.870 53.050 -0.050 0.000 0.929 375 N CB 0.849 39.309 38.487 -0.045 0.000 1.063 375 N HN 0.179 nan 8.380 nan 0.000 0.472 376 P HA -0.021 nan 4.420 nan 0.000 0.225 376 P C 1.191 178.442 177.300 -0.082 0.000 1.156 376 P CA 0.709 63.748 63.100 -0.102 0.000 0.787 376 P CB 0.326 31.938 31.700 -0.146 0.000 0.802 377 L N -1.412 119.774 121.223 -0.062 0.000 2.376 377 L HA 0.002 4.341 4.340 -0.000 0.000 0.219 377 L C 2.334 179.187 176.870 -0.029 0.000 1.133 377 L CA 1.381 56.196 54.840 -0.041 0.000 0.816 377 L CB -1.153 40.884 42.059 -0.037 0.000 0.933 377 L HN -0.058 nan 8.230 nan 0.000 0.449 378 A N -1.025 121.775 122.820 -0.033 0.000 1.887 378 A HA 0.090 4.410 4.320 -0.000 0.000 0.210 378 A C 1.009 178.580 177.584 -0.023 0.000 1.221 378 A CA 0.407 52.428 52.037 -0.026 0.000 0.635 378 A CB -0.096 18.887 19.000 -0.027 0.000 0.881 378 A HN 0.340 nan 8.150 nan 0.000 0.456 379 N N -0.465 118.217 118.700 -0.029 0.000 2.479 379 N HA 0.392 5.131 4.740 -0.000 0.000 0.261 379 N C -0.037 175.449 175.510 -0.040 0.000 0.979 379 N CA -0.376 52.659 53.050 -0.026 0.000 0.930 379 N CB 1.120 39.594 38.487 -0.022 0.000 1.172 379 N HN 0.222 nan 8.380 nan 0.000 0.499 380 I N 2.778 123.331 120.570 -0.029 0.000 2.761 380 I HA 0.042 4.212 4.170 -0.000 0.000 0.261 380 I C 1.571 177.663 176.117 -0.042 0.000 1.198 380 I CA 0.571 61.839 61.300 -0.054 0.000 1.482 380 I CB 0.213 38.213 38.000 0.000 0.000 1.100 380 I HN 0.456 nan 8.210 nan 0.000 0.445 381 R N -0.150 120.351 120.500 0.001 0.000 2.369 381 R HA -0.041 4.299 4.340 -0.000 0.000 0.200 381 R C 1.289 177.590 176.300 0.002 0.000 1.046 381 R CA 1.181 57.295 56.100 0.023 0.000 1.057 381 R CB -0.374 29.942 30.300 0.027 0.000 0.888 381 R HN 0.420 nan 8.270 nan 0.000 0.474 382 T N -0.203 114.330 114.554 -0.035 0.000 3.057 382 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 382 T C 1.713 176.377 174.700 -0.060 0.000 1.094 382 T CA 0.155 62.232 62.100 -0.039 0.000 1.088 382 T CB 0.168 69.007 68.868 -0.048 0.000 0.934 382 T HN 0.165 nan 8.240 nan 0.000 0.497 383 L N 1.100 122.252 121.223 -0.119 0.000 2.275 383 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 383 L C 2.494 179.361 176.870 -0.004 0.000 1.119 383 L CA 1.117 55.859 54.840 -0.164 0.000 0.790 383 L CB -0.685 41.093 42.059 -0.468 0.000 0.919 383 L HN 0.368 nan 8.230 nan 0.000 0.443 384 E N 0.406 120.637 120.200 0.052 0.000 2.204 384 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 384 E C 0.436 177.081 176.600 0.076 0.000 0.990 384 E CA 0.783 57.239 56.400 0.094 0.000 0.821 384 E CB 0.096 29.843 29.700 0.077 0.000 0.750 384 E HN 0.433 nan 8.360 nan 0.000 0.477 385 E N 0.929 121.155 120.200 0.044 0.000 3.108 385 E HA 0.104 4.454 4.350 -0.000 0.000 0.228 385 E C -0.920 175.696 176.600 0.028 0.000 1.176 385 E CA -0.345 56.081 56.400 0.043 0.000 0.881 385 E CB 1.358 31.082 29.700 0.039 0.000 1.354 385 E HN 0.008 nan 8.360 nan 0.000 0.400 386 V N -0.639 119.291 119.914 0.028 0.000 2.881 386 V HA 0.613 4.733 4.120 -0.000 0.000 0.303 386 V C 0.715 176.836 176.094 0.046 0.000 1.070 386 V CA 0.466 62.778 62.300 0.019 0.000 1.074 386 V CB 1.610 33.430 31.823 -0.006 0.000 1.012 386 V HN 0.481 nan 8.190 nan 0.000 0.482 387 A N 3.065 125.927 122.820 0.069 0.000 2.390 387 A HA 0.585 4.905 4.320 -0.000 0.000 0.225 387 A C 0.141 177.829 177.584 0.173 0.000 1.232 387 A CA 0.074 52.167 52.037 0.094 0.000 0.964 387 A CB 0.169 19.213 19.000 0.074 0.000 1.064 387 A HN 1.166 nan 8.150 nan 0.000 0.525 388 F N 0.114 120.058 119.950 -0.010 0.000 2.557 388 F HA 0.607 5.133 4.527 -0.000 0.000 0.316 388 F C -1.531 174.268 175.800 -0.001 0.000 1.141 388 F CA -1.033 56.960 58.000 -0.012 0.000 0.922 388 F CB 2.050 41.030 39.000 -0.033 0.000 1.194 388 F HN -0.190 nan 8.300 nan 0.000 0.443 389 V N 7.802 127.363 119.914 -0.589 0.000 2.409 389 V HA 0.401 4.521 4.120 -0.000 0.000 0.290 389 V C -0.372 175.327 176.094 -0.658 0.000 1.017 389 V CA -0.569 61.457 62.300 -0.457 0.000 0.841 389 V CB 1.561 33.297 31.823 -0.146 0.000 1.003 389 V HN 0.892 nan 8.190 nan 0.000 0.426 390 M N 5.198 124.434 119.600 -0.608 0.000 2.268 390 M HA 0.550 5.030 4.480 -0.000 0.000 0.344 390 M C -0.652 175.638 176.300 -0.017 0.000 1.106 390 M CA -0.414 54.718 55.300 -0.279 0.000 1.010 390 M CB 1.224 33.719 32.600 -0.176 0.000 1.649 390 M HN 0.593 nan 8.290 nan 0.000 0.443 391 K N 4.217 124.700 120.400 0.139 0.000 2.463 391 K HA 0.254 4.574 4.320 -0.000 0.000 0.255 391 K C -0.774 175.934 176.600 0.179 0.000 0.942 391 K CA -0.098 56.279 56.287 0.150 0.000 0.814 391 K CB 1.065 33.636 32.500 0.119 0.000 1.122 391 K HN 0.883 nan 8.250 nan 0.000 0.425 392 E N 2.249 122.523 120.200 0.124 0.000 2.440 392 E HA -0.249 4.101 4.350 -0.000 0.000 0.246 392 E C 0.310 176.982 176.600 0.119 0.000 1.165 392 E CA 0.747 57.214 56.400 0.113 0.000 0.726 392 E CB -1.452 28.311 29.700 0.106 0.000 1.271 392 E HN 1.152 nan 8.360 nan 0.000 0.397 393 G N 0.106 108.983 108.800 0.129 0.000 2.147 393 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.244 393 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.244 393 G C -0.047 174.972 174.900 0.199 0.000 1.005 393 G CA 0.780 45.985 45.100 0.175 0.000 0.713 393 G HN 0.239 nan 8.290 nan 0.000 0.515 394 K N -0.452 120.009 120.400 0.101 0.000 2.443 394 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 394 K C -0.397 176.068 176.600 -0.225 0.000 0.933 394 K CA -0.861 55.408 56.287 -0.030 0.000 0.792 394 K CB 3.123 35.549 32.500 -0.123 0.000 1.185 394 K HN 0.292 nan 8.250 nan 0.000 0.425 395 V N 4.851 124.600 119.914 -0.275 0.000 2.432 395 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 395 V C -0.562 175.288 176.094 -0.406 0.000 1.046 395 V CA 0.389 62.492 62.300 -0.327 0.000 0.945 395 V CB 0.261 31.957 31.823 -0.212 0.000 0.992 395 V HN 0.782 nan 8.190 nan 0.000 0.471 396 Y N 4.486 124.678 120.300 -0.181 0.000 2.498 396 Y HA 0.449 4.998 4.550 -0.000 0.000 0.259 396 Y C 1.164 177.010 175.900 -0.091 0.000 1.086 396 Y CA 0.013 58.051 58.100 -0.103 0.000 1.287 396 Y CB 0.632 39.041 38.460 -0.084 0.000 1.146 396 Y HN 0.463 nan 8.280 nan 0.000 0.523 397 K N 0.686 121.072 120.400 -0.023 0.000 2.427 397 K HA 0.492 4.811 4.320 -0.000 0.000 0.252 397 K C -0.740 175.876 176.600 0.027 0.000 0.931 397 K CA -0.704 55.583 56.287 -0.000 0.000 0.793 397 K CB 1.764 34.264 32.500 0.001 0.000 1.211 397 K HN -0.119 nan 8.250 nan 0.000 0.426 398 R N 0.000 120.543 120.500 0.072 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.168 56.100 0.113 0.000 0.921 398 R CB 0.000 30.354 30.300 0.090 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535