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 1e4m_1_M DATA FIRST_RESID 3 DATA SEQUENCE EITcQENLPF TcGNTDALNS SSFSSDFIFG VASSAYQIEG TIGRGLNIWD DATA SEQUENCE GFTHRYPNKS GPDHGNGDTT CDSFSYWQKD IDVLDELNAT GYRFSIAWSR DATA SEQUENCE IIPRGKRSRG VNEKGIDYYH GLISGLIKKG ITPFVTLFHW DLPQTLQDEY DATA SEQUENCE EGFLDPQIID DFKDYADLCF EEFGDSVKYW LTINQLYSVP TRGYGSALDA DATA SEQUENCE PGRcSPTVDP ScYAGNSSTE PYIVAHHQLL AHAKVVDLYR KNYTHQGGKI DATA SEQUENCE GPTMITRWFL PYNDTDRHSI AATERMKEFF LGWFMGPLTN GTYPQIMIDT DATA SEQUENCE VGERLPSFSP EESNLVKGSY DFLGLNYYFT QYAQPSPNPV NSTNHTAMMD DATA SEQUENCE AGAKLTYINA SGHYIGPLFE KDKADSTDNI YYYPKGIYSV MDYFKNKYYN DATA SEQUENCE PLIYVTENGI STPGDENRNQ SMLDYTRIDY LcSHLcFLNK VIKEKDVNVK DATA SEQUENCE GYLAWALGDN YEFNKGFTVR FGLSYIDWNN VTDRDLKKSG QWYQSFISP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.574 176.600 -0.044 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 4 I N 2.626 123.164 120.570 -0.054 0.000 2.331 4 I HA 0.294 4.464 4.170 0.000 0.000 0.292 4 I C 0.138 176.191 176.117 -0.107 0.000 0.998 4 I CA -0.182 61.068 61.300 -0.085 0.000 1.267 4 I CB 1.727 39.669 38.000 -0.097 0.000 1.386 4 I HN 0.263 nan 8.210 nan 0.000 0.476 5 T N 5.044 119.524 114.554 -0.123 0.000 2.807 5 T HA 0.449 4.799 4.350 0.000 0.000 0.279 5 T C -0.712 173.853 174.700 -0.224 0.000 0.993 5 T CA -0.362 61.651 62.100 -0.145 0.000 0.970 5 T CB 1.014 69.830 68.868 -0.086 0.000 0.950 5 T HN 0.523 nan 8.240 nan 0.000 0.441 6 c N 2.976 121.356 118.600 -0.367 0.000 2.563 6 c HA 0.513 5.084 4.570 0.000 0.000 0.314 6 c C 0.199 174.125 174.090 -0.273 0.000 1.199 6 c CA -1.111 54.895 56.329 -0.540 0.000 1.564 6 c CB 1.384 42.999 42.510 -1.491 0.000 2.173 6 c HN 0.857 nan 8.230 nan 0.000 0.485 7 Q N 0.891 120.670 119.800 -0.034 0.000 2.293 7 Q HA 0.223 4.563 4.340 0.000 0.000 0.251 7 Q C 0.521 176.770 176.000 0.414 0.000 0.930 7 Q CA 0.121 56.024 55.803 0.166 0.000 0.893 7 Q CB 1.310 30.177 28.738 0.216 0.000 1.215 7 Q HN 0.687 nan 8.270 nan 0.000 0.425 8 E N 0.638 121.026 120.200 0.313 0.000 2.447 8 E HA 0.109 4.459 4.350 0.000 0.000 0.204 8 E C -0.317 176.430 176.600 0.245 0.000 0.977 8 E CA 0.153 56.752 56.400 0.332 0.000 0.950 8 E CB 0.660 30.485 29.700 0.210 0.000 0.975 8 E HN 0.474 nan 8.360 nan 0.000 0.496 9 N N 0.796 119.476 118.700 -0.033 0.000 2.262 9 N HA 0.309 5.049 4.740 0.000 0.000 0.295 9 N C -0.577 174.497 175.510 -0.726 0.000 1.161 9 N CA -0.540 52.383 53.050 -0.212 0.000 0.767 9 N CB 2.070 40.511 38.487 -0.077 0.000 1.499 9 N HN -0.085 nan 8.380 nan 0.000 0.476 10 L N 1.819 122.690 121.223 -0.588 0.000 2.483 10 L HA 0.168 4.508 4.340 0.000 0.000 0.276 10 L C -1.487 175.179 176.870 -0.341 0.000 1.213 10 L CA -0.971 53.535 54.840 -0.557 0.000 0.843 10 L CB -0.265 41.690 42.059 -0.175 0.000 1.107 10 L HN 0.330 nan 8.230 nan 0.000 0.487 11 P HA 0.330 nan 4.420 nan 0.000 0.281 11 P C -1.150 175.926 177.300 -0.375 0.000 1.249 11 P CA -0.384 62.562 63.100 -0.256 0.000 0.810 11 P CB 0.778 32.418 31.700 -0.099 0.000 1.008 12 F N 0.013 119.981 119.950 0.029 0.000 2.397 12 F HA 0.352 4.879 4.527 0.000 0.000 0.331 12 F C 1.672 177.473 175.800 0.002 0.000 1.090 12 F CA -0.135 57.878 58.000 0.022 0.000 1.065 12 F CB 1.460 40.481 39.000 0.035 0.000 1.184 12 F HN 0.325 nan 8.300 nan 0.000 0.499 13 T N -3.848 110.821 114.554 0.191 0.000 3.145 13 T HA 0.064 4.414 4.350 0.000 0.000 0.281 13 T C 0.948 175.713 174.700 0.107 0.000 1.003 13 T CA 0.006 62.170 62.100 0.107 0.000 0.901 13 T CB -1.041 67.864 68.868 0.062 0.000 1.112 13 T HN 0.758 nan 8.240 nan 0.000 0.535 14 c N 0.567 119.241 118.600 0.123 0.000 2.573 14 c HA 0.594 5.164 4.570 0.000 0.000 0.273 14 c C 2.375 176.525 174.090 0.100 0.000 1.346 14 c CA -0.278 56.112 56.329 0.101 0.000 1.702 14 c CB -1.780 40.769 42.510 0.064 0.000 1.751 14 c HN 0.570 nan 8.230 nan 0.000 0.583 15 G N 0.785 109.604 108.800 0.031 0.000 2.920 15 G HA2 -0.014 3.946 3.960 0.000 0.000 0.208 15 G HA3 -0.014 3.946 3.960 0.000 0.000 0.208 15 G C 0.476 175.530 174.900 0.257 0.000 1.159 15 G CA -0.069 45.012 45.100 -0.031 0.000 0.784 15 G HN 0.550 nan 8.290 nan 0.000 0.535 16 N N 1.408 120.238 118.700 0.217 0.000 2.406 16 N HA 0.065 4.805 4.740 0.000 0.000 0.251 16 N C 1.614 177.265 175.510 0.234 0.000 1.069 16 N CA 0.252 53.424 53.050 0.203 0.000 0.947 16 N CB 1.274 39.835 38.487 0.123 0.000 1.111 16 N HN 0.059 nan 8.380 nan 0.000 0.497 17 T N -0.175 114.524 114.554 0.243 0.000 3.163 17 T HA -0.018 4.332 4.350 0.000 0.000 0.260 17 T C 0.723 175.465 174.700 0.070 0.000 1.156 17 T CA 0.513 62.715 62.100 0.170 0.000 1.072 17 T CB 0.100 69.026 68.868 0.096 0.000 0.937 17 T HN 0.271 nan 8.240 nan 0.000 0.528 18 D N 1.752 122.194 120.400 0.070 0.000 2.219 18 D HA 0.129 4.770 4.640 0.000 0.000 0.205 18 D C 2.094 178.414 176.300 0.033 0.000 0.970 18 D CA 1.232 55.254 54.000 0.037 0.000 0.851 18 D CB -0.179 40.643 40.800 0.037 0.000 0.943 18 D HN 0.640 nan 8.370 nan 0.000 0.488 19 A N -0.619 122.237 122.820 0.060 0.000 2.055 19 A HA 0.287 4.607 4.320 0.000 0.000 0.205 19 A C 0.584 178.205 177.584 0.063 0.000 1.235 19 A CA 0.005 52.072 52.037 0.050 0.000 0.822 19 A CB 0.450 19.487 19.000 0.061 0.000 0.903 19 A HN 0.179 nan 8.150 nan 0.000 0.473 20 L N 1.108 122.404 121.223 0.122 0.000 2.476 20 L HA 0.635 4.975 4.340 0.000 0.000 0.269 20 L C -1.300 175.671 176.870 0.169 0.000 0.965 20 L CA -0.368 54.581 54.840 0.182 0.000 0.845 20 L CB 1.740 43.971 42.059 0.287 0.000 1.259 20 L HN 0.494 nan 8.230 nan 0.000 0.403 21 N N 0.717 119.358 118.700 -0.098 0.000 3.277 21 N HA 0.358 5.098 4.740 0.000 0.000 0.278 21 N C 0.179 175.098 175.510 -0.985 0.000 1.544 21 N CA -0.271 52.331 53.050 -0.747 0.000 0.869 21 N CB 0.604 38.830 38.487 -0.436 0.000 1.584 21 N HN 0.289 nan 8.380 nan 0.000 0.564 22 S N -1.069 113.832 115.700 -1.331 0.000 2.419 22 S HA -0.111 4.359 4.470 0.000 0.000 0.233 22 S C 1.190 175.736 174.600 -0.090 0.000 1.016 22 S CA 1.237 59.010 58.200 -0.712 0.000 0.974 22 S CB -0.816 62.029 63.200 -0.591 0.000 0.786 22 S HN 0.490 nan 8.310 nan 0.000 0.492 23 S N 1.710 117.322 115.700 -0.146 0.000 2.515 23 S HA 0.061 4.531 4.470 0.000 0.000 0.231 23 S C 1.843 176.442 174.600 -0.002 0.000 0.987 23 S CA 0.785 58.963 58.200 -0.037 0.000 0.936 23 S CB -0.410 62.751 63.200 -0.066 0.000 0.766 23 S HN 0.667 nan 8.310 nan 0.000 0.528 24 S N 0.855 116.557 115.700 0.004 0.000 2.453 24 S HA 0.144 4.614 4.470 0.000 0.000 0.231 24 S C 0.346 174.852 174.600 -0.157 0.000 1.005 24 S CA 0.647 58.806 58.200 -0.067 0.000 0.949 24 S CB -0.080 63.070 63.200 -0.084 0.000 0.774 24 S HN 0.373 nan 8.310 nan 0.000 0.510 25 F N 1.424 121.325 119.950 -0.082 0.000 2.461 25 F HA 0.433 4.960 4.527 0.000 0.000 0.332 25 F C 1.065 176.845 175.800 -0.032 0.000 1.073 25 F CA -1.202 56.720 58.000 -0.131 0.000 1.017 25 F CB 0.329 39.141 39.000 -0.314 0.000 1.301 25 F HN -0.215 nan 8.300 nan 0.000 0.492 26 S N 0.128 115.949 115.700 0.201 0.000 2.573 26 S HA 0.004 4.474 4.470 0.000 0.000 0.277 26 S C 1.247 175.976 174.600 0.215 0.000 1.346 26 S CA 0.056 58.365 58.200 0.182 0.000 1.034 26 S CB 0.797 64.110 63.200 0.189 0.000 0.879 26 S HN 0.734 nan 8.310 nan 0.000 0.528 27 S N 1.435 117.221 115.700 0.145 0.000 2.400 27 S HA -0.192 4.278 4.470 0.000 0.000 0.232 27 S C 1.218 175.909 174.600 0.151 0.000 1.025 27 S CA 1.348 59.628 58.200 0.132 0.000 0.993 27 S CB -0.523 62.728 63.200 0.086 0.000 0.808 27 S HN 0.877 nan 8.310 nan 0.000 0.478 28 D N 0.167 120.658 120.400 0.151 0.000 2.349 28 D HA 0.045 4.685 4.640 0.000 0.000 0.224 28 D C 0.208 176.586 176.300 0.130 0.000 1.029 28 D CA -0.487 53.588 54.000 0.125 0.000 0.879 28 D CB -0.802 40.057 40.800 0.099 0.000 0.906 28 D HN 0.441 nan 8.370 nan 0.000 0.528 29 F N 1.445 121.398 119.950 0.005 0.000 2.572 29 F HA 0.136 4.663 4.527 0.000 0.000 0.370 29 F C 0.577 176.231 175.800 -0.244 0.000 1.103 29 F CA -0.516 57.406 58.000 -0.129 0.000 1.286 29 F CB 0.439 39.356 39.000 -0.139 0.000 1.105 29 F HN -0.194 nan 8.300 nan 0.000 0.583 30 I N 6.832 127.082 120.570 -0.532 0.000 2.365 30 I HA 0.173 4.343 4.170 0.000 0.000 0.291 30 I C -0.596 175.238 176.117 -0.472 0.000 1.004 30 I CA -0.313 60.793 61.300 -0.323 0.000 1.311 30 I CB 0.631 38.499 38.000 -0.219 0.000 1.401 30 I HN 0.411 nan 8.210 nan 0.000 0.491 31 F N 3.371 123.384 119.950 0.104 0.000 2.507 31 F HA 0.738 5.265 4.527 0.000 0.000 0.325 31 F C 0.659 176.524 175.800 0.108 0.000 1.116 31 F CA -0.317 57.792 58.000 0.180 0.000 0.930 31 F CB 2.190 41.273 39.000 0.139 0.000 1.146 31 F HN 0.579 nan 8.300 nan 0.000 0.447 32 G N 0.852 109.888 108.800 0.393 0.000 2.588 32 G HA2 0.628 4.588 3.960 0.000 0.000 0.281 32 G HA3 0.628 4.588 3.960 0.000 0.000 0.281 32 G C -1.651 173.456 174.900 0.346 0.000 1.223 32 G CA -0.116 45.162 45.100 0.298 0.000 0.871 32 G HN 0.901 nan 8.290 nan 0.000 0.492 33 V N -3.270 116.791 119.914 0.244 0.000 3.182 33 V HA 1.017 5.137 4.120 0.000 0.000 0.308 33 V C -0.180 176.039 176.094 0.208 0.000 1.240 33 V CA -0.432 61.975 62.300 0.179 0.000 1.063 33 V CB 1.168 33.083 31.823 0.153 0.000 1.076 33 V HN 2.282 nan 8.190 nan 0.000 0.446 34 A N 0.767 123.640 122.820 0.089 0.000 2.469 34 A HA 1.062 5.382 4.320 0.000 0.000 0.299 34 A C -0.279 177.178 177.584 -0.212 0.000 1.098 34 A CA 0.028 52.094 52.037 0.049 0.000 0.737 34 A CB 1.822 20.946 19.000 0.207 0.000 1.312 34 A HN 2.469 nan 8.150 nan 0.000 0.414 35 S N -0.477 115.147 115.700 -0.126 0.000 2.688 35 S HA 0.887 5.357 4.470 0.000 0.000 0.275 35 S C -0.542 174.077 174.600 0.032 0.000 1.175 35 S CA 0.133 58.195 58.200 -0.231 0.000 0.818 35 S CB 1.152 64.348 63.200 -0.007 0.000 1.157 35 S HN 2.345 nan 8.310 nan 0.000 0.482 36 S N -0.395 115.303 115.700 -0.003 0.000 2.588 36 S HA 0.801 5.271 4.470 0.000 0.000 0.275 36 S C 0.857 175.462 174.600 0.008 0.000 1.130 36 S CA -0.380 57.717 58.200 -0.172 0.000 0.855 36 S CB 1.094 63.753 63.200 -0.902 0.000 1.116 36 S HN 1.775 nan 8.310 nan 0.000 0.472 37 A N 1.043 123.925 122.820 0.102 0.000 1.898 37 A HA 0.030 4.350 4.320 0.000 0.000 0.216 37 A C 1.828 179.521 177.584 0.181 0.000 1.181 37 A CA 1.596 53.768 52.037 0.225 0.000 0.620 37 A CB -1.450 17.750 19.000 0.334 0.000 0.819 37 A HN 1.100 nan 8.150 nan 0.000 0.442 38 Y N 0.769 121.126 120.300 0.095 0.000 2.224 38 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 38 Y C 2.420 178.316 175.900 -0.008 0.000 1.146 38 Y CA 2.279 60.423 58.100 0.074 0.000 1.182 38 Y CB -0.283 38.256 38.460 0.131 0.000 0.983 38 Y HN 0.452 nan 8.280 nan 0.000 0.524 39 Q N -0.481 119.265 119.800 -0.090 0.000 2.297 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 39 Q C 1.964 177.946 176.000 -0.030 0.000 0.962 39 Q CA 1.663 57.390 55.803 -0.127 0.000 0.879 39 Q CB 0.066 28.721 28.738 -0.137 0.000 0.947 39 Q HN 0.788 nan 8.270 nan 0.000 0.462 40 I N -4.281 116.301 120.570 0.019 0.000 4.244 40 I HA 0.156 4.326 4.170 0.000 0.000 0.318 40 I C 1.421 177.609 176.117 0.118 0.000 1.282 40 I CA 0.088 61.448 61.300 0.102 0.000 1.276 40 I CB 0.275 38.354 38.000 0.131 0.000 1.183 40 I HN -0.111 nan 8.210 nan 0.000 0.431 41 E N 2.397 122.648 120.200 0.086 0.000 2.086 41 E HA 0.308 4.658 4.350 0.000 0.000 0.190 41 E C 0.994 177.629 176.600 0.058 0.000 0.975 41 E CA 0.780 57.245 56.400 0.108 0.000 0.813 41 E CB 0.030 29.788 29.700 0.097 0.000 0.768 41 E HN 0.628 nan 8.360 nan 0.000 0.457 42 G N 0.281 109.065 108.800 -0.027 0.000 2.662 42 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 42 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 42 G C 0.542 175.382 174.900 -0.101 0.000 1.271 42 G CA -0.118 44.944 45.100 -0.064 0.000 0.816 42 G HN 0.159 nan 8.290 nan 0.000 0.608 43 T N -0.845 113.651 114.554 -0.097 0.000 3.055 43 T HA 0.224 4.574 4.350 0.000 0.000 0.265 43 T C 1.821 176.406 174.700 -0.191 0.000 1.111 43 T CA 1.006 63.048 62.100 -0.095 0.000 1.118 43 T CB 0.069 68.907 68.868 -0.050 0.000 0.909 43 T HN 1.323 nan 8.240 nan 0.000 0.501 44 I N 2.132 122.538 120.570 -0.273 0.000 2.826 44 I HA 0.289 4.459 4.170 0.000 0.000 0.295 44 I C 1.411 177.123 176.117 -0.674 0.000 1.213 44 I CA 1.594 62.637 61.300 -0.429 0.000 1.436 44 I CB -0.108 37.611 38.000 -0.469 0.000 1.348 44 I HN 0.595 nan 8.210 nan 0.000 0.570 45 G N 5.923 114.433 108.800 -0.483 0.000 2.184 45 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 45 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 45 G C 0.157 174.920 174.900 -0.228 0.000 0.975 45 G CA 0.577 45.422 45.100 -0.426 0.000 0.642 45 G HN 0.952 nan 8.290 nan 0.000 0.536 46 R N -0.701 119.698 120.500 -0.168 0.000 2.867 46 R HA 0.755 5.095 4.340 0.000 0.000 0.268 46 R C 0.693 176.978 176.300 -0.024 0.000 1.014 46 R CA -0.448 55.625 56.100 -0.046 0.000 0.946 46 R CB 0.683 30.986 30.300 0.004 0.000 1.208 46 R HN 0.591 nan 8.270 nan 0.000 0.477 47 G N 0.913 109.723 108.800 0.017 0.000 2.611 47 G HA2 0.343 4.303 3.960 0.000 0.000 0.273 47 G HA3 0.343 4.303 3.960 0.000 0.000 0.273 47 G C -0.448 174.455 174.900 0.006 0.000 1.305 47 G CA -1.060 44.041 45.100 0.002 0.000 1.010 47 G HN 0.364 nan 8.290 nan 0.000 0.509 48 L N 0.714 121.925 121.223 -0.020 0.000 2.325 48 L HA 0.370 4.710 4.340 0.000 0.000 0.279 48 L C 0.099 176.958 176.870 -0.018 0.000 1.054 48 L CA -0.891 53.937 54.840 -0.021 0.000 0.804 48 L CB 1.548 43.566 42.059 -0.069 0.000 1.200 48 L HN 0.801 nan 8.230 nan 0.000 0.436 49 N N 1.445 120.162 118.700 0.029 0.000 2.653 49 N HA 0.363 5.103 4.740 0.000 0.000 0.294 49 N C 0.512 176.030 175.510 0.013 0.000 1.305 49 N CA -0.973 52.096 53.050 0.032 0.000 0.827 49 N CB 0.818 39.382 38.487 0.128 0.000 1.415 49 N HN 0.603 nan 8.380 nan 0.000 0.546 50 I N -4.506 116.065 120.570 0.001 0.000 2.830 50 I HA 0.169 4.339 4.170 0.000 0.000 0.263 50 I C 0.699 176.723 176.117 -0.154 0.000 1.230 50 I CA 0.492 61.742 61.300 -0.084 0.000 1.480 50 I CB -0.232 37.695 38.000 -0.122 0.000 1.095 50 I HN 0.428 nan 8.210 nan 0.000 0.455 51 W N 2.316 123.546 121.300 -0.117 0.000 2.476 51 W HA -0.060 4.600 4.660 0.000 0.000 0.281 51 W C 2.252 178.684 176.519 -0.145 0.000 1.230 51 W CA 1.044 58.230 57.345 -0.265 0.000 1.287 51 W CB -0.094 28.882 29.460 -0.806 0.000 1.108 51 W HN 0.158 nan 8.180 nan 0.000 0.567 52 D N -0.608 119.878 120.400 0.144 0.000 2.104 52 D HA -0.160 4.480 4.640 0.000 0.000 0.194 52 D C 2.335 178.666 176.300 0.051 0.000 0.994 52 D CA 1.894 55.983 54.000 0.148 0.000 0.830 52 D CB -1.135 39.669 40.800 0.006 0.000 0.959 52 D HN 0.268 nan 8.370 nan 0.000 0.452 53 G N 0.413 109.208 108.800 -0.008 0.000 2.446 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 53 G C 1.491 176.417 174.900 0.043 0.000 1.168 53 G CA 0.436 45.515 45.100 -0.035 0.000 0.771 53 G HN 0.228 nan 8.290 nan 0.000 0.551 54 F N 2.614 122.498 119.950 -0.110 0.000 2.113 54 F HA -0.104 4.423 4.527 0.000 0.000 0.297 54 F C 3.055 178.889 175.800 0.056 0.000 1.103 54 F CA 2.340 60.302 58.000 -0.063 0.000 1.248 54 F CB -0.647 38.109 39.000 -0.407 0.000 0.999 54 F HN 0.218 nan 8.300 nan 0.000 0.475 55 T N -2.731 111.924 114.554 0.168 0.000 2.915 55 T HA -0.193 4.157 4.350 0.000 0.000 0.269 55 T C 1.585 176.282 174.700 -0.006 0.000 1.071 55 T CA 1.909 64.079 62.100 0.116 0.000 1.132 55 T CB -0.773 68.292 68.868 0.329 0.000 0.878 55 T HN 0.408 nan 8.240 nan 0.000 0.479 56 H N 0.414 119.437 119.070 -0.078 0.000 2.431 56 H HA 0.377 4.933 4.556 0.000 0.000 0.295 56 H C 2.489 177.685 175.328 -0.219 0.000 1.038 56 H CA 0.991 56.973 56.048 -0.110 0.000 1.360 56 H CB -0.072 29.649 29.762 -0.068 0.000 1.433 56 H HN 0.287 nan 8.280 nan 0.000 0.536 57 R N -0.221 120.152 120.500 -0.213 0.000 2.119 57 R HA -0.030 4.310 4.340 0.000 0.000 0.222 57 R C -0.273 175.572 176.300 -0.758 0.000 1.088 57 R CA 0.868 56.648 56.100 -0.533 0.000 0.984 57 R CB 0.332 30.194 30.300 -0.730 0.000 0.884 57 R HN 0.241 nan 8.270 nan 0.000 0.447 58 Y N 0.042 120.144 120.300 -0.330 0.000 2.562 58 Y HA 0.344 4.894 4.550 0.000 0.000 0.363 58 Y C -1.920 173.710 175.900 -0.451 0.000 0.991 58 Y CA -2.723 55.125 58.100 -0.420 0.000 1.121 58 Y CB 1.486 39.568 38.460 -0.630 0.000 1.159 58 Y HN 0.088 nan 8.280 nan 0.000 0.651 59 P HA -0.180 nan 4.420 nan 0.000 0.218 59 P C 0.939 177.878 177.300 -0.601 0.000 1.149 59 P CA 1.593 64.413 63.100 -0.466 0.000 0.817 59 P CB 0.345 31.711 31.700 -0.556 0.000 0.785 60 N N 0.359 118.761 118.700 -0.496 0.000 2.512 60 N HA -0.132 4.608 4.740 0.000 0.000 0.183 60 N C 1.223 176.699 175.510 -0.056 0.000 1.073 60 N CA 1.036 53.952 53.050 -0.223 0.000 0.911 60 N CB -0.878 37.582 38.487 -0.044 0.000 0.964 60 N HN 0.197 nan 8.380 nan 0.000 0.447 61 K N -0.598 119.740 120.400 -0.104 0.000 2.379 61 K HA 0.158 4.478 4.320 0.000 0.000 0.194 61 K C 1.524 178.213 176.600 0.149 0.000 1.031 61 K CA 0.209 56.488 56.287 -0.014 0.000 1.037 61 K CB 0.206 32.594 32.500 -0.188 0.000 0.824 61 K HN 0.131 nan 8.250 nan 0.000 0.516 62 S N 0.253 116.018 115.700 0.108 0.000 2.406 62 S HA 0.039 4.509 4.470 0.000 0.000 0.228 62 S C 0.643 175.478 174.600 0.392 0.000 1.020 62 S CA 1.011 59.425 58.200 0.356 0.000 0.965 62 S CB 0.167 63.506 63.200 0.232 0.000 0.798 62 S HN 0.459 nan 8.310 nan 0.000 0.488 63 G N -0.501 108.450 108.800 0.252 0.000 2.340 63 G HA2 0.335 4.295 3.960 0.000 0.000 0.298 63 G HA3 0.335 4.295 3.960 0.000 0.000 0.298 63 G C -2.952 172.075 174.900 0.212 0.000 1.498 63 G CA -0.587 44.634 45.100 0.201 0.000 0.847 63 G HN -0.097 nan 8.290 nan 0.000 0.594 64 P HA 0.031 nan 4.420 nan 0.000 0.220 64 P C 1.099 178.475 177.300 0.127 0.000 1.148 64 P CA 1.615 64.801 63.100 0.143 0.000 0.803 64 P CB 0.179 31.929 31.700 0.084 0.000 0.782 65 D N -2.689 117.785 120.400 0.125 0.000 2.340 65 D HA -0.101 4.539 4.640 0.000 0.000 0.220 65 D C 0.175 176.565 176.300 0.149 0.000 1.039 65 D CA -0.130 53.916 54.000 0.077 0.000 0.866 65 D CB -1.495 39.367 40.800 0.103 0.000 0.913 65 D HN 0.328 nan 8.370 nan 0.000 0.523 66 H N -1.714 117.401 119.070 0.075 0.000 2.958 66 H HA -0.112 4.444 4.556 0.000 0.000 0.274 66 H C 0.920 176.301 175.328 0.087 0.000 1.184 66 H CA -0.188 55.896 56.048 0.060 0.000 1.143 66 H CB -1.472 28.297 29.762 0.012 0.000 1.297 66 H HN 0.393 nan 8.280 nan 0.000 0.356 67 G N 0.797 109.763 108.800 0.278 0.000 2.594 67 G HA2 0.336 4.296 3.960 0.000 0.000 0.243 67 G HA3 0.336 4.296 3.960 0.000 0.000 0.243 67 G C 0.332 175.380 174.900 0.246 0.000 1.229 67 G CA 0.301 45.594 45.100 0.322 0.000 0.843 67 G HN 0.529 nan 8.290 nan 0.000 0.578 68 N N -2.125 116.658 118.700 0.138 0.000 3.243 68 N HA 0.470 5.210 4.740 0.000 0.000 0.280 68 N C 0.482 175.791 175.510 -0.335 0.000 1.545 68 N CA -0.219 52.678 53.050 -0.255 0.000 0.854 68 N CB 0.753 39.237 38.487 -0.004 0.000 1.612 68 N HN 0.487 nan 8.380 nan 0.000 0.577 69 G N -1.271 107.188 108.800 -0.568 0.000 3.327 69 G HA2 0.018 3.978 3.960 0.000 0.000 0.240 69 G HA3 0.018 3.978 3.960 0.000 0.000 0.240 69 G C -0.084 174.637 174.900 -0.299 0.000 1.222 69 G CA -0.103 44.567 45.100 -0.717 0.000 0.871 69 G HN 0.560 nan 8.290 nan 0.000 0.525 70 D N 0.833 121.197 120.400 -0.059 0.000 2.104 70 D HA -0.111 4.529 4.640 0.000 0.000 0.194 70 D C 2.703 178.991 176.300 -0.020 0.000 0.994 70 D CA 2.106 56.111 54.000 0.009 0.000 0.830 70 D CB 0.138 40.984 40.800 0.078 0.000 0.959 70 D HN 0.481 nan 8.370 nan 0.000 0.452 71 T N -5.078 109.475 114.554 -0.003 0.000 3.075 71 T HA 0.134 4.484 4.350 0.000 0.000 0.251 71 T C 1.257 175.999 174.700 0.069 0.000 0.979 71 T CA 0.924 63.037 62.100 0.022 0.000 1.033 71 T CB 0.400 69.284 68.868 0.027 0.000 1.104 71 T HN 0.115 nan 8.240 nan 0.000 0.473 72 T N 1.322 115.926 114.554 0.083 0.000 13.670 72 T HA -0.367 3.983 4.350 0.000 0.000 0.415 72 T C 1.353 176.275 174.700 0.370 0.000 1.443 72 T CA 2.901 65.128 62.100 0.210 0.000 2.307 72 T CB -1.654 67.343 68.868 0.215 0.000 2.689 72 T HN 1.289 nan 8.240 nan 0.000 0.291 73 C N 1.171 120.737 119.300 0.444 0.000 2.576 73 C HA 0.485 4.945 4.460 0.000 0.000 0.267 73 C C 1.073 176.247 174.990 0.307 0.000 1.364 73 C CA 0.785 60.036 59.018 0.387 0.000 1.723 73 C CB -1.599 26.318 27.740 0.294 0.000 1.778 73 C HN 1.038 nan 8.230 nan 0.000 0.572 74 D N 1.114 121.666 120.400 0.252 0.000 2.697 74 D HA -0.161 4.479 4.640 0.000 0.000 0.238 74 D C 1.038 177.465 176.300 0.213 0.000 1.152 74 D CA 0.947 55.072 54.000 0.209 0.000 0.666 74 D CB -1.407 39.516 40.800 0.204 0.000 1.037 74 D HN 0.588 nan 8.370 nan 0.000 0.423 75 S N -0.724 115.114 115.700 0.230 0.000 2.515 75 S HA -0.065 4.405 4.470 0.000 0.000 0.231 75 S C 1.413 176.197 174.600 0.307 0.000 0.987 75 S CA 0.393 58.754 58.200 0.268 0.000 0.936 75 S CB -0.162 63.201 63.200 0.272 0.000 0.766 75 S HN 0.554 nan 8.310 nan 0.000 0.528 76 F N 2.743 122.715 119.950 0.036 0.000 2.095 76 F HA -0.174 4.353 4.527 0.000 0.000 0.298 76 F C 2.288 178.148 175.800 0.100 0.000 1.104 76 F CA 1.562 59.494 58.000 -0.114 0.000 1.232 76 F CB -0.496 38.344 39.000 -0.266 0.000 0.987 76 F HN 0.107 nan 8.300 nan 0.000 0.475 77 S N -1.661 113.942 115.700 -0.161 0.000 2.425 77 S HA -0.065 4.405 4.470 0.000 0.000 0.225 77 S C 0.651 174.956 174.600 -0.493 0.000 1.024 77 S CA 0.593 58.506 58.200 -0.477 0.000 0.951 77 S CB -0.312 62.340 63.200 -0.913 0.000 0.796 77 S HN 0.430 nan 8.310 nan 0.000 0.498 78 Y N 1.648 121.953 120.300 0.008 0.000 2.720 78 Y HA 0.236 4.786 4.550 0.000 0.000 0.277 78 Y C 1.353 177.167 175.900 -0.144 0.000 1.144 78 Y CA -1.879 56.143 58.100 -0.130 0.000 1.221 78 Y CB -1.037 37.380 38.460 -0.072 0.000 1.163 78 Y HN 0.441 nan 8.280 nan 0.000 0.537 79 W N -0.081 121.237 121.300 0.029 0.000 2.350 79 W HA -0.264 4.396 4.660 0.000 0.000 0.289 79 W C 1.393 177.870 176.519 -0.069 0.000 1.215 79 W CA 1.563 58.889 57.345 -0.032 0.000 1.236 79 W CB -0.884 28.497 29.460 -0.132 0.000 1.130 79 W HN 0.251 nan 8.180 nan 0.000 0.541 80 Q N 1.642 120.835 119.800 -1.012 0.000 2.167 80 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 80 Q C 2.092 177.875 176.000 -0.360 0.000 0.970 80 Q CA 1.975 57.280 55.803 -0.830 0.000 0.855 80 Q CB -0.311 27.808 28.738 -1.033 0.000 0.911 80 Q HN -0.008 nan 8.270 nan 0.000 0.438 81 K N 0.570 120.816 120.400 -0.257 0.000 2.211 81 K HA -0.094 4.226 4.320 0.000 0.000 0.203 81 K C 1.446 177.966 176.600 -0.133 0.000 1.050 81 K CA 1.164 57.352 56.287 -0.165 0.000 0.945 81 K CB -0.184 32.235 32.500 -0.136 0.000 0.732 81 K HN 0.356 nan 8.250 nan 0.000 0.451 82 D N 1.136 121.474 120.400 -0.104 0.000 2.097 82 D HA -0.075 4.566 4.640 0.000 0.000 0.197 82 D C 2.073 178.249 176.300 -0.207 0.000 0.984 82 D CA 0.778 54.696 54.000 -0.136 0.000 0.826 82 D CB -0.266 40.485 40.800 -0.082 0.000 0.973 82 D HN 0.144 nan 8.370 nan 0.000 0.460 83 I N 1.372 121.848 120.570 -0.157 0.000 2.208 83 I HA -0.269 3.901 4.170 0.000 0.000 0.245 83 I C 1.790 177.828 176.117 -0.132 0.000 1.097 83 I CA 1.157 62.375 61.300 -0.137 0.000 1.363 83 I CB -0.238 37.730 38.000 -0.052 0.000 1.051 83 I HN -0.103 nan 8.210 nan 0.000 0.413 84 D N 0.563 120.882 120.400 -0.135 0.000 2.123 84 D HA -0.135 4.505 4.640 0.000 0.000 0.196 84 D C 2.369 178.606 176.300 -0.105 0.000 0.992 84 D CA 1.085 55.016 54.000 -0.116 0.000 0.833 84 D CB -0.385 40.340 40.800 -0.124 0.000 0.954 84 D HN 0.156 nan 8.370 nan 0.000 0.455 85 V N 0.945 120.788 119.914 -0.117 0.000 2.295 85 V HA -0.225 3.895 4.120 0.000 0.000 0.246 85 V C 2.638 178.676 176.094 -0.094 0.000 1.049 85 V CA 1.204 63.444 62.300 -0.099 0.000 1.024 85 V CB -0.475 31.285 31.823 -0.105 0.000 0.648 85 V HN 0.178 nan 8.190 nan 0.000 0.447 86 L N -0.013 121.130 121.223 -0.133 0.000 2.046 86 L HA -0.208 4.132 4.340 0.000 0.000 0.208 86 L C 2.394 179.221 176.870 -0.072 0.000 1.077 86 L CA 1.961 56.734 54.840 -0.111 0.000 0.747 86 L CB -0.648 41.309 42.059 -0.170 0.000 0.896 86 L HN 0.383 nan 8.230 nan 0.000 0.432 87 D N 0.066 120.422 120.400 -0.073 0.000 2.117 87 D HA -0.191 4.449 4.640 0.000 0.000 0.198 87 D C 2.064 178.331 176.300 -0.055 0.000 0.982 87 D CA 1.212 55.179 54.000 -0.055 0.000 0.828 87 D CB 0.124 40.891 40.800 -0.055 0.000 0.967 87 D HN 0.298 nan 8.370 nan 0.000 0.464 88 E N -0.358 119.806 120.200 -0.060 0.000 2.118 88 E HA -0.136 4.214 4.350 0.000 0.000 0.195 88 E C 2.255 178.820 176.600 -0.059 0.000 0.992 88 E CA 0.564 56.931 56.400 -0.055 0.000 0.804 88 E CB -0.079 29.590 29.700 -0.052 0.000 0.741 88 E HN 0.367 nan 8.360 nan 0.000 0.458 89 L N 0.564 121.750 121.223 -0.062 0.000 2.376 89 L HA -0.073 4.267 4.340 0.000 0.000 0.219 89 L C 0.764 177.564 176.870 -0.115 0.000 1.133 89 L CA 0.100 54.887 54.840 -0.088 0.000 0.816 89 L CB -0.286 41.731 42.059 -0.070 0.000 0.933 89 L HN 0.213 nan 8.230 nan 0.000 0.449 90 N N -0.056 118.596 118.700 -0.079 0.000 2.725 90 N HA -0.172 4.568 4.740 0.000 0.000 0.249 90 N C 0.061 175.540 175.510 -0.053 0.000 1.103 90 N CA 0.693 53.705 53.050 -0.064 0.000 0.707 90 N CB -0.740 37.703 38.487 -0.074 0.000 1.043 90 N HN 0.379 nan 8.380 nan 0.000 0.553 91 A N -0.694 122.100 122.820 -0.042 0.000 2.445 91 A HA 0.416 4.736 4.320 0.000 0.000 0.242 91 A C 1.510 179.122 177.584 0.047 0.000 1.075 91 A CA 0.747 52.787 52.037 0.006 0.000 0.777 91 A CB 0.188 19.207 19.000 0.032 0.000 1.013 91 A HN 0.632 nan 8.150 nan 0.000 0.493 92 T N -0.818 113.788 114.554 0.087 0.000 3.023 92 T HA 0.483 4.833 4.350 0.000 0.000 0.253 92 T C 0.629 175.395 174.700 0.110 0.000 1.038 92 T CA 0.417 62.570 62.100 0.087 0.000 0.962 92 T CB 0.097 69.015 68.868 0.085 0.000 1.018 92 T HN 1.318 nan 8.240 nan 0.000 0.521 93 G N 0.053 108.932 108.800 0.132 0.000 2.659 93 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 93 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 93 G C -2.414 172.639 174.900 0.254 0.000 1.369 93 G CA -0.886 44.327 45.100 0.188 0.000 0.937 93 G HN 0.174 nan 8.290 nan 0.000 0.485 94 Y N 1.006 121.401 120.300 0.159 0.000 2.401 94 Y HA 0.633 5.183 4.550 0.000 0.000 0.330 94 Y C -0.458 175.565 175.900 0.204 0.000 1.071 94 Y CA -1.488 56.703 58.100 0.152 0.000 1.049 94 Y CB 1.774 40.343 38.460 0.181 0.000 1.239 94 Y HN 0.668 nan 8.280 nan 0.000 0.437 95 R N 6.973 127.391 120.500 -0.137 0.000 2.265 95 R HA 0.628 4.968 4.340 0.000 0.000 0.319 95 R C -1.589 174.408 176.300 -0.505 0.000 1.006 95 R CA -0.320 55.629 56.100 -0.252 0.000 0.880 95 R CB 0.472 30.704 30.300 -0.114 0.000 1.077 95 R HN 0.569 nan 8.270 nan 0.000 0.454 96 F N 0.859 120.497 119.950 -0.520 0.000 2.650 96 F HA 0.670 5.197 4.527 0.000 0.000 0.320 96 F C -1.027 174.696 175.800 -0.128 0.000 1.091 96 F CA -1.122 56.640 58.000 -0.398 0.000 0.962 96 F CB 1.405 40.125 39.000 -0.466 0.000 1.363 96 F HN 0.451 nan 8.300 nan 0.000 0.482 97 S N 0.883 116.673 115.700 0.149 0.000 2.607 97 S HA 0.752 5.222 4.470 0.000 0.000 0.303 97 S C -0.921 173.822 174.600 0.238 0.000 1.086 97 S CA -0.776 57.483 58.200 0.099 0.000 0.995 97 S CB 1.435 64.722 63.200 0.146 0.000 1.084 97 S HN 0.720 nan 8.310 nan 0.000 0.507 98 I N 2.095 122.709 120.570 0.073 0.000 2.342 98 I HA 0.419 4.589 4.170 0.000 0.000 0.291 98 I C 0.622 176.905 176.117 0.276 0.000 1.010 98 I CA -0.635 60.608 61.300 -0.096 0.000 1.308 98 I CB 1.289 39.129 38.000 -0.265 0.000 1.400 98 I HN 0.888 nan 8.210 nan 0.000 0.488 99 A N 7.051 130.116 122.820 0.408 0.000 2.396 99 A HA 0.008 4.328 4.320 0.000 0.000 0.279 99 A C 0.703 178.574 177.584 0.479 0.000 1.165 99 A CA -0.388 51.920 52.037 0.452 0.000 0.824 99 A CB -0.041 19.218 19.000 0.433 0.000 1.100 99 A HN 0.970 nan 8.150 nan 0.000 0.516 100 W N 3.354 124.748 121.300 0.158 0.000 2.321 100 W HA -0.265 4.395 4.660 0.000 0.000 0.306 100 W C 2.085 178.616 176.519 0.019 0.000 1.217 100 W CA 2.476 59.718 57.345 -0.170 0.000 1.257 100 W CB -0.852 28.310 29.460 -0.495 0.000 1.145 100 W HN 0.787 nan 8.180 nan 0.000 0.509 101 S N -0.129 115.757 115.700 0.311 0.000 2.474 101 S HA -0.166 4.304 4.470 0.000 0.000 0.235 101 S C 1.966 176.693 174.600 0.213 0.000 0.997 101 S CA 1.189 59.499 58.200 0.183 0.000 0.949 101 S CB -0.488 62.774 63.200 0.103 0.000 0.766 101 S HN 0.441 nan 8.310 nan 0.000 0.517 102 R N 1.252 121.929 120.500 0.295 0.000 2.127 102 R HA 0.198 4.538 4.340 0.000 0.000 0.217 102 R C 2.308 178.802 176.300 0.323 0.000 1.074 102 R CA 1.324 57.592 56.100 0.280 0.000 0.991 102 R CB -0.221 30.294 30.300 0.357 0.000 0.895 102 R HN 0.723 nan 8.270 nan 0.000 0.450 103 I N -2.736 118.079 120.570 0.408 0.000 3.265 103 I HA 0.254 4.424 4.170 0.000 0.000 0.282 103 I C 0.283 176.587 176.117 0.313 0.000 1.207 103 I CA 0.418 61.947 61.300 0.381 0.000 1.449 103 I CB 0.588 38.861 38.000 0.455 0.000 1.121 103 I HN -0.109 nan 8.210 nan 0.000 0.442 104 I N 2.115 122.897 120.570 0.354 0.000 2.782 104 I HA 0.327 4.497 4.170 0.000 0.000 0.279 104 I C -2.083 174.179 176.117 0.241 0.000 1.247 104 I CA -1.482 60.004 61.300 0.310 0.000 1.062 104 I CB 1.128 39.368 38.000 0.400 0.000 1.421 104 I HN -0.185 nan 8.210 nan 0.000 0.558 105 P HA -0.117 nan 4.420 nan 0.000 0.217 105 P C 1.152 178.472 177.300 0.032 0.000 1.148 105 P CA 1.394 64.543 63.100 0.082 0.000 0.828 105 P CB 0.093 31.831 31.700 0.063 0.000 0.783 106 R N -1.592 118.939 120.500 0.052 0.000 2.356 106 R HA 0.266 4.606 4.340 0.000 0.000 0.234 106 R C 1.576 177.885 176.300 0.015 0.000 0.929 106 R CA 0.575 56.687 56.100 0.020 0.000 1.084 106 R CB -0.419 29.903 30.300 0.036 0.000 1.105 106 R HN 0.179 nan 8.270 nan 0.000 0.515 107 G N 1.744 110.560 108.800 0.027 0.000 4.039 107 G HA2 -0.407 3.553 3.960 0.000 0.000 0.220 107 G HA3 -0.407 3.553 3.960 0.000 0.000 0.220 107 G C 0.199 175.273 174.900 0.290 0.000 1.391 107 G CA 0.328 45.424 45.100 -0.007 0.000 0.920 107 G HN 0.362 nan 8.290 nan 0.000 0.599 108 K N 1.627 122.141 120.400 0.189 0.000 2.258 108 K HA 0.521 4.841 4.320 0.000 0.000 0.284 108 K C 1.569 178.277 176.600 0.180 0.000 1.051 108 K CA -0.108 56.302 56.287 0.205 0.000 0.923 108 K CB 0.772 33.354 32.500 0.137 0.000 1.046 108 K HN 0.366 nan 8.250 nan 0.000 0.474 109 R N 2.080 122.689 120.500 0.181 0.000 2.105 109 R HA -0.150 4.190 4.340 0.000 0.000 0.239 109 R C 1.627 177.984 176.300 0.095 0.000 1.135 109 R CA 2.270 58.452 56.100 0.136 0.000 0.967 109 R CB -0.123 30.234 30.300 0.095 0.000 0.861 109 R HN 0.809 nan 8.270 nan 0.000 0.442 110 S N -0.063 115.685 115.700 0.080 0.000 2.469 110 S HA -0.106 4.364 4.470 0.000 0.000 0.238 110 S C 1.584 176.220 174.600 0.058 0.000 0.998 110 S CA 0.765 59.001 58.200 0.059 0.000 0.957 110 S CB -0.220 63.010 63.200 0.049 0.000 0.764 110 S HN 0.418 nan 8.310 nan 0.000 0.514 111 R N 1.477 122.018 120.500 0.070 0.000 2.323 111 R HA 0.352 4.692 4.340 0.000 0.000 0.198 111 R C 1.035 177.373 176.300 0.063 0.000 0.988 111 R CA 0.394 56.531 56.100 0.061 0.000 1.041 111 R CB -0.294 30.042 30.300 0.061 0.000 0.926 111 R HN 0.575 nan 8.270 nan 0.000 0.476 112 G N 0.144 108.988 108.800 0.073 0.000 2.539 112 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 112 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 112 G C -0.742 174.214 174.900 0.095 0.000 1.258 112 G CA -0.541 44.603 45.100 0.072 0.000 0.846 112 G HN 0.162 nan 8.290 nan 0.000 0.647 113 V N -1.431 118.539 119.914 0.093 0.000 2.994 113 V HA 0.905 5.025 4.120 0.000 0.000 0.318 113 V C 0.184 176.347 176.094 0.115 0.000 1.085 113 V CA -0.980 61.389 62.300 0.116 0.000 0.998 113 V CB 2.128 34.014 31.823 0.106 0.000 1.063 113 V HN 1.323 nan 8.190 nan 0.000 0.447 114 N N 1.510 120.295 118.700 0.141 0.000 2.500 114 N HA 0.221 4.961 4.740 0.000 0.000 0.236 114 N C 0.576 176.176 175.510 0.150 0.000 1.022 114 N CA -0.085 53.045 53.050 0.134 0.000 0.935 114 N CB 1.263 39.835 38.487 0.142 0.000 1.147 114 N HN 0.920 nan 8.380 nan 0.000 0.512 115 E N 2.750 123.026 120.200 0.126 0.000 2.110 115 E HA -0.121 4.229 4.350 0.000 0.000 0.193 115 E C 0.956 177.651 176.600 0.158 0.000 0.988 115 E CA 1.457 57.938 56.400 0.135 0.000 0.804 115 E CB 0.252 30.017 29.700 0.109 0.000 0.745 115 E HN 0.409 nan 8.360 nan 0.000 0.458 116 K N -0.579 119.907 120.400 0.143 0.000 2.148 116 K HA 0.003 4.323 4.320 0.000 0.000 0.204 116 K C 2.060 178.776 176.600 0.194 0.000 1.050 116 K CA 1.083 57.464 56.287 0.156 0.000 0.942 116 K CB -0.748 31.834 32.500 0.136 0.000 0.724 116 K HN 0.281 nan 8.250 nan 0.000 0.446 117 G N 1.777 110.698 108.800 0.202 0.000 2.418 117 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 117 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 117 G C 1.537 176.646 174.900 0.348 0.000 1.158 117 G CA 0.255 45.507 45.100 0.253 0.000 0.771 117 G HN 0.113 nan 8.290 nan 0.000 0.545 118 I N 1.780 122.556 120.570 0.342 0.000 2.208 118 I HA -0.121 4.049 4.170 0.000 0.000 0.245 118 I C 2.159 178.454 176.117 0.296 0.000 1.097 118 I CA 1.339 62.868 61.300 0.382 0.000 1.363 118 I CB -0.814 37.315 38.000 0.215 0.000 1.051 118 I HN 0.112 nan 8.210 nan 0.000 0.413 119 D N -0.198 120.360 120.400 0.264 0.000 2.144 119 D HA -0.233 4.407 4.640 0.000 0.000 0.199 119 D C 2.043 178.379 176.300 0.060 0.000 0.984 119 D CA 1.003 55.144 54.000 0.235 0.000 0.834 119 D CB -0.452 40.453 40.800 0.175 0.000 0.955 119 D HN 0.372 nan 8.370 nan 0.000 0.465 120 Y N 0.506 120.723 120.300 -0.137 0.000 2.128 120 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 120 Y C 1.880 177.439 175.900 -0.569 0.000 1.154 120 Y CA 1.617 59.451 58.100 -0.442 0.000 1.149 120 Y CB -0.609 37.580 38.460 -0.452 0.000 0.976 120 Y HN -0.025 nan 8.280 nan 0.000 0.505 121 Y N -0.901 119.238 120.300 -0.269 0.000 2.314 121 Y HA -0.170 4.380 4.550 0.000 0.000 0.293 121 Y C 2.721 178.386 175.900 -0.391 0.000 1.129 121 Y CA 1.462 59.257 58.100 -0.509 0.000 1.201 121 Y CB -0.794 37.309 38.460 -0.595 0.000 0.999 121 Y HN 0.238 nan 8.280 nan 0.000 0.541 122 H N -0.866 118.245 119.070 0.068 0.000 2.352 122 H HA -0.108 4.448 4.556 0.000 0.000 0.299 122 H C 2.416 177.654 175.328 -0.150 0.000 1.097 122 H CA 1.357 57.458 56.048 0.090 0.000 1.311 122 H CB -0.793 29.062 29.762 0.154 0.000 1.377 122 H HN 0.431 nan 8.280 nan 0.000 0.504 123 G N 0.708 109.367 108.800 -0.236 0.000 2.402 123 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 123 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 123 G C 1.889 176.391 174.900 -0.664 0.000 1.162 123 G CA 0.681 45.498 45.100 -0.472 0.000 0.777 123 G HN 0.318 nan 8.290 nan 0.000 0.539 124 L N 0.842 121.523 121.223 -0.904 0.000 2.017 124 L HA 0.035 4.375 4.340 0.000 0.000 0.208 124 L C 2.665 179.394 176.870 -0.235 0.000 1.073 124 L CA 1.485 55.948 54.840 -0.629 0.000 0.745 124 L CB -0.507 41.049 42.059 -0.838 0.000 0.894 124 L HN 0.263 nan 8.230 nan 0.000 0.432 125 I N -1.020 119.451 120.570 -0.165 0.000 2.179 125 I HA -0.305 3.865 4.170 0.000 0.000 0.242 125 I C 2.399 178.542 176.117 0.044 0.000 1.088 125 I CA 1.479 62.789 61.300 0.017 0.000 1.357 125 I CB -0.469 37.584 38.000 0.088 0.000 1.051 125 I HN 0.223 nan 8.210 nan 0.000 0.409 126 S N 0.636 116.355 115.700 0.031 0.000 2.382 126 S HA -0.130 4.340 4.470 0.000 0.000 0.228 126 S C 2.109 176.746 174.600 0.061 0.000 1.027 126 S CA 1.385 59.615 58.200 0.049 0.000 0.991 126 S CB -0.704 62.520 63.200 0.040 0.000 0.823 126 S HN 0.658 nan 8.310 nan 0.000 0.469 127 G N 1.496 110.343 108.800 0.079 0.000 2.408 127 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 127 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 127 G C 1.339 176.296 174.900 0.094 0.000 1.150 127 G CA 0.480 45.663 45.100 0.138 0.000 0.776 127 G HN 0.418 nan 8.290 nan 0.000 0.542 128 L N 0.040 121.314 121.223 0.086 0.000 2.017 128 L HA -0.017 4.323 4.340 0.000 0.000 0.208 128 L C 2.838 179.752 176.870 0.074 0.000 1.073 128 L CA 0.851 55.744 54.840 0.088 0.000 0.745 128 L CB -0.364 41.780 42.059 0.142 0.000 0.894 128 L HN 0.163 nan 8.230 nan 0.000 0.432 129 I N -0.303 120.308 120.570 0.070 0.000 2.286 129 I HA -0.296 3.874 4.170 0.000 0.000 0.248 129 I C 2.447 178.591 176.117 0.046 0.000 1.115 129 I CA 1.335 62.668 61.300 0.055 0.000 1.392 129 I CB -0.242 37.790 38.000 0.052 0.000 1.065 129 I HN 0.207 nan 8.210 nan 0.000 0.418 130 K N 0.490 120.918 120.400 0.046 0.000 2.280 130 K HA -0.129 4.191 4.320 0.000 0.000 0.202 130 K C 1.367 177.984 176.600 0.028 0.000 1.047 130 K CA 0.873 57.182 56.287 0.037 0.000 0.942 130 K CB 0.106 32.632 32.500 0.043 0.000 0.739 130 K HN 0.097 nan 8.250 nan 0.000 0.457 131 K N -0.487 119.931 120.400 0.029 0.000 2.397 131 K HA 0.102 4.422 4.320 0.000 0.000 0.202 131 K C 0.501 177.114 176.600 0.022 0.000 1.022 131 K CA 0.437 56.734 56.287 0.018 0.000 1.141 131 K CB 1.088 33.593 32.500 0.007 0.000 0.857 131 K HN 0.311 nan 8.250 nan 0.000 0.514 132 G N 1.954 110.772 108.800 0.031 0.000 2.160 132 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 132 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 132 G C 0.003 174.930 174.900 0.046 0.000 1.022 132 G CA -0.036 45.085 45.100 0.034 0.000 0.741 132 G HN 0.300 nan 8.290 nan 0.000 0.508 133 I N 1.162 121.767 120.570 0.059 0.000 2.354 133 I HA 0.330 4.500 4.170 0.000 0.000 0.292 133 I C 0.557 176.733 176.117 0.100 0.000 0.989 133 I CA -0.643 60.710 61.300 0.088 0.000 1.188 133 I CB 1.787 39.846 38.000 0.100 0.000 1.342 133 I HN -0.004 nan 8.210 nan 0.000 0.457 134 T N 7.851 122.466 114.554 0.102 0.000 2.761 134 T HA 0.246 4.596 4.350 0.000 0.000 0.296 134 T C -2.401 172.347 174.700 0.080 0.000 0.934 134 T CA -1.053 61.075 62.100 0.047 0.000 1.091 134 T CB 0.491 69.353 68.868 -0.010 0.000 0.896 134 T HN 0.259 nan 8.240 nan 0.000 0.515 135 P HA 0.346 nan 4.420 nan 0.000 0.279 135 P C -0.895 176.225 177.300 -0.299 0.000 1.239 135 P CA -0.464 62.636 63.100 -0.001 0.000 0.789 135 P CB 0.334 32.026 31.700 -0.014 0.000 0.933 136 F N 1.772 121.531 119.950 -0.319 0.000 2.382 136 F HA 0.308 4.835 4.527 0.000 0.000 0.361 136 F C -0.146 175.342 175.800 -0.519 0.000 1.109 136 F CA -0.711 57.072 58.000 -0.363 0.000 1.031 136 F CB 1.217 40.023 39.000 -0.323 0.000 1.234 136 F HN -0.062 nan 8.300 nan 0.000 0.445 137 V N 2.709 122.328 119.914 -0.491 0.000 2.384 137 V HA 0.356 4.476 4.120 0.000 0.000 0.287 137 V C -0.027 175.959 176.094 -0.179 0.000 1.020 137 V CA -0.750 61.143 62.300 -0.678 0.000 0.850 137 V CB 1.653 32.884 31.823 -0.987 0.000 0.987 137 V HN 0.692 nan 8.190 nan 0.000 0.436 138 T N 6.528 121.007 114.554 -0.125 0.000 2.761 138 T HA 0.340 4.690 4.350 0.000 0.000 0.296 138 T C 1.341 176.155 174.700 0.191 0.000 0.934 138 T CA -0.214 61.947 62.100 0.101 0.000 1.091 138 T CB 0.991 69.942 68.868 0.137 0.000 0.896 138 T HN 0.418 nan 8.240 nan 0.000 0.515 139 L N 1.980 123.384 121.223 0.303 0.000 2.109 139 L HA 0.171 4.511 4.340 0.000 0.000 0.207 139 L C 0.606 177.876 176.870 0.667 0.000 1.086 139 L CA 1.106 56.166 54.840 0.367 0.000 0.760 139 L CB 0.014 42.209 42.059 0.227 0.000 0.910 139 L HN 0.540 nan 8.230 nan 0.000 0.437 140 F N -0.880 119.338 119.950 0.447 0.000 2.771 140 F HA 0.286 4.813 4.527 0.000 0.000 0.365 140 F C -0.043 175.932 175.800 0.292 0.000 1.169 140 F CA -0.887 57.385 58.000 0.453 0.000 1.093 140 F CB 0.474 39.734 39.000 0.433 0.000 1.363 140 F HN -0.102 nan 8.300 nan 0.000 0.496 141 H N 6.317 125.215 119.070 -0.287 0.000 2.499 141 H HA 0.220 4.776 4.556 0.000 0.000 0.262 141 H C -0.453 174.535 175.328 -0.567 0.000 1.363 141 H CA 0.257 56.012 56.048 -0.489 0.000 1.072 141 H CB 0.025 29.627 29.762 -0.267 0.000 1.602 141 H HN 0.734 nan 8.280 nan 0.000 0.526 142 W N -0.217 120.400 121.300 -1.140 0.000 1.277 142 W HA -0.244 4.416 4.660 0.000 0.000 0.236 142 W C -0.071 176.301 176.519 -0.245 0.000 0.973 142 W CA 0.806 57.684 57.345 -0.779 0.000 0.390 142 W CB -1.968 27.282 29.460 -0.349 0.000 1.977 142 W HN 0.596 nan 8.180 nan 0.000 1.223 143 D N 1.565 122.008 120.400 0.071 0.000 2.713 143 D HA 0.350 4.990 4.640 0.000 0.000 0.229 143 D C 0.262 176.806 176.300 0.407 0.000 1.136 143 D CA -0.197 54.007 54.000 0.341 0.000 1.010 143 D CB -0.334 40.681 40.800 0.359 0.000 1.084 143 D HN 0.126 nan 8.370 nan 0.000 0.495 144 L N 1.394 122.903 121.223 0.477 0.000 2.410 144 L HA 0.274 4.614 4.340 0.000 0.000 0.273 144 L C -2.370 174.438 176.870 -0.103 0.000 1.152 144 L CA -1.469 53.518 54.840 0.245 0.000 0.855 144 L CB 0.418 42.625 42.059 0.248 0.000 1.129 144 L HN -0.042 nan 8.230 nan 0.000 0.463 145 P HA -0.064 nan 4.420 nan 0.000 0.261 145 P C -0.195 176.942 177.300 -0.271 0.000 1.173 145 P CA 0.281 63.166 63.100 -0.359 0.000 0.760 145 P CB 0.543 31.898 31.700 -0.575 0.000 0.783 146 Q N 3.385 123.080 119.800 -0.175 0.000 2.135 146 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 146 Q C 1.988 177.869 176.000 -0.198 0.000 0.981 146 Q CA 2.464 58.170 55.803 -0.161 0.000 0.856 146 Q CB -1.211 27.452 28.738 -0.125 0.000 0.902 146 Q HN 0.454 nan 8.270 nan 0.000 0.425 147 T N -0.512 113.924 114.554 -0.198 0.000 2.737 147 T HA -0.159 4.191 4.350 0.000 0.000 0.269 147 T C 1.557 176.081 174.700 -0.293 0.000 1.040 147 T CA 1.650 63.631 62.100 -0.198 0.000 1.142 147 T CB -0.212 68.565 68.868 -0.152 0.000 0.861 147 T HN 0.371 nan 8.240 nan 0.000 0.456 148 L N 0.247 121.232 121.223 -0.398 0.000 2.109 148 L HA -0.012 4.328 4.340 0.000 0.000 0.207 148 L C 2.892 179.336 176.870 -0.709 0.000 1.086 148 L CA 1.265 55.704 54.840 -0.669 0.000 0.760 148 L CB -0.592 41.088 42.059 -0.633 0.000 0.910 148 L HN 0.281 nan 8.230 nan 0.000 0.437 149 Q N 0.344 119.912 119.800 -0.387 0.000 2.124 149 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 149 Q C 1.693 177.578 176.000 -0.192 0.000 0.977 149 Q CA 1.645 57.312 55.803 -0.227 0.000 0.850 149 Q CB 0.020 28.684 28.738 -0.122 0.000 0.901 149 Q HN 0.375 nan 8.270 nan 0.000 0.429 150 D N -0.476 119.800 120.400 -0.208 0.000 2.194 150 D HA -0.086 4.554 4.640 0.000 0.000 0.204 150 D C 1.430 177.651 176.300 -0.130 0.000 0.964 150 D CA 0.742 54.654 54.000 -0.147 0.000 0.846 150 D CB 0.064 40.780 40.800 -0.140 0.000 0.962 150 D HN 0.428 nan 8.370 nan 0.000 0.490 151 E N -0.460 119.613 120.200 -0.210 0.000 2.047 151 E HA -0.145 4.205 4.350 0.000 0.000 0.191 151 E C 0.741 177.341 176.600 -0.000 0.000 0.987 151 E CA 0.923 57.253 56.400 -0.116 0.000 0.799 151 E CB 0.101 29.725 29.700 -0.126 0.000 0.752 151 E HN 0.478 nan 8.360 nan 0.000 0.449 152 Y N -2.885 117.409 120.300 -0.011 0.000 2.888 152 Y HA 0.385 4.935 4.550 0.000 0.000 0.260 152 Y C -0.514 175.404 175.900 0.031 0.000 1.113 152 Y CA -0.586 57.515 58.100 0.002 0.000 1.237 152 Y CB -0.054 38.392 38.460 -0.024 0.000 1.307 152 Y HN -0.209 nan 8.280 nan 0.000 0.580 153 E N 0.989 121.217 120.200 0.048 0.000 2.513 153 E HA -0.188 4.162 4.350 0.000 0.000 0.257 153 E C 1.281 178.001 176.600 0.201 0.000 1.098 153 E CA 1.257 57.742 56.400 0.141 0.000 0.752 153 E CB -1.479 28.353 29.700 0.219 0.000 1.324 153 E HN 1.098 nan 8.360 nan 0.000 0.403 154 G N 0.157 108.967 108.800 0.016 0.000 2.611 154 G HA2 -0.408 3.552 3.960 0.000 0.000 0.301 154 G HA3 -0.408 3.552 3.960 0.000 0.000 0.301 154 G C 0.629 175.648 174.900 0.198 0.000 1.233 154 G CA 0.517 45.658 45.100 0.069 0.000 0.993 154 G HN 0.236 nan 8.290 nan 0.000 0.553 155 F N 0.404 120.445 119.950 0.152 0.000 2.641 155 F HA 0.165 4.692 4.527 0.000 0.000 0.298 155 F C 2.555 178.435 175.800 0.135 0.000 1.146 155 F CA 1.155 59.210 58.000 0.091 0.000 1.464 155 F CB -0.151 38.844 39.000 -0.009 0.000 1.101 155 F HN 0.246 nan 8.300 nan 0.000 0.585 156 L N -0.522 120.849 121.223 0.247 0.000 2.275 156 L HA -0.062 4.278 4.340 0.000 0.000 0.215 156 L C 0.705 177.764 176.870 0.315 0.000 1.119 156 L CA 1.476 56.438 54.840 0.204 0.000 0.790 156 L CB -0.383 41.803 42.059 0.212 0.000 0.919 156 L HN -0.032 nan 8.230 nan 0.000 0.443 157 D N -1.483 119.020 120.400 0.172 0.000 2.342 157 D HA 0.245 4.885 4.640 0.000 0.000 0.243 157 D C -2.009 173.984 176.300 -0.510 0.000 1.019 157 D CA -1.856 52.109 54.000 -0.059 0.000 0.864 157 D CB 2.442 43.235 40.800 -0.012 0.000 1.315 157 D HN -0.122 nan 8.370 nan 0.000 0.468 158 P HA -0.069 nan 4.420 nan 0.000 0.230 158 P C 0.939 177.964 177.300 -0.460 0.000 1.158 158 P CA 0.800 63.513 63.100 -0.646 0.000 0.769 158 P CB 0.412 31.911 31.700 -0.334 0.000 0.807 159 Q N -0.706 118.757 119.800 -0.563 0.000 2.297 159 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 159 Q C 1.992 177.649 176.000 -0.571 0.000 0.981 159 Q CA 0.704 56.100 55.803 -0.678 0.000 0.876 159 Q CB -0.672 27.358 28.738 -1.180 0.000 0.921 159 Q HN 0.188 nan 8.270 nan 0.000 0.446 160 I N 0.548 120.821 120.570 -0.495 0.000 2.335 160 I HA -0.268 3.902 4.170 0.000 0.000 0.251 160 I C 1.683 177.709 176.117 -0.152 0.000 1.129 160 I CA 1.214 62.353 61.300 -0.269 0.000 1.402 160 I CB -0.033 37.604 38.000 -0.604 0.000 1.069 160 I HN 0.183 nan 8.210 nan 0.000 0.424 161 I N 0.213 120.693 120.570 -0.149 0.000 2.142 161 I HA -0.309 3.861 4.170 0.000 0.000 0.240 161 I C 1.985 178.130 176.117 0.047 0.000 1.078 161 I CA 1.658 62.954 61.300 -0.005 0.000 1.343 161 I CB -0.606 37.382 38.000 -0.019 0.000 1.046 161 I HN 0.180 nan 8.210 nan 0.000 0.405 162 D N 0.498 120.895 120.400 -0.005 0.000 2.183 162 D HA -0.146 4.494 4.640 0.000 0.000 0.203 162 D C 1.796 178.135 176.300 0.065 0.000 0.969 162 D CA 1.028 55.036 54.000 0.013 0.000 0.842 162 D CB -0.301 40.490 40.800 -0.014 0.000 0.957 162 D HN 0.282 nan 8.370 nan 0.000 0.484 163 D N -0.289 120.188 120.400 0.128 0.000 2.117 163 D HA -0.126 4.514 4.640 0.000 0.000 0.198 163 D C 1.795 178.294 176.300 0.331 0.000 0.982 163 D CA 0.361 54.528 54.000 0.278 0.000 0.828 163 D CB -0.328 40.709 40.800 0.394 0.000 0.967 163 D HN 0.151 nan 8.370 nan 0.000 0.464 164 F N 2.078 122.098 119.950 0.116 0.000 2.134 164 F HA -0.115 4.412 4.527 0.000 0.000 0.299 164 F C 2.174 177.883 175.800 -0.153 0.000 1.097 164 F CA 1.276 59.227 58.000 -0.081 0.000 1.264 164 F CB -0.123 38.877 39.000 0.001 0.000 1.001 164 F HN -0.202 nan 8.300 nan 0.000 0.479 165 K N 0.049 120.367 120.400 -0.137 0.000 2.063 165 K HA -0.200 4.120 4.320 0.000 0.000 0.208 165 K C 1.724 178.157 176.600 -0.279 0.000 1.048 165 K CA 1.997 58.132 56.287 -0.253 0.000 0.928 165 K CB -0.324 32.125 32.500 -0.085 0.000 0.713 165 K HN 0.186 nan 8.250 nan 0.000 0.442 166 D N -0.390 119.923 120.400 -0.145 0.000 2.144 166 D HA -0.164 4.476 4.640 0.000 0.000 0.200 166 D C 1.688 177.868 176.300 -0.201 0.000 0.978 166 D CA 0.839 54.769 54.000 -0.116 0.000 0.833 166 D CB -0.297 40.500 40.800 -0.004 0.000 0.961 166 D HN 0.306 nan 8.370 nan 0.000 0.470 167 Y N 1.873 121.914 120.300 -0.432 0.000 2.145 167 Y HA -0.151 4.399 4.550 0.000 0.000 0.286 167 Y C 2.218 177.674 175.900 -0.741 0.000 1.145 167 Y CA 1.668 59.384 58.100 -0.640 0.000 1.148 167 Y CB -0.620 37.110 38.460 -1.217 0.000 0.981 167 Y HN -0.064 nan 8.280 nan 0.000 0.507 168 A N 0.190 122.278 122.820 -1.221 0.000 1.902 168 A HA -0.227 4.093 4.320 0.000 0.000 0.217 168 A C 2.101 178.757 177.584 -1.547 0.000 1.181 168 A CA 1.964 53.040 52.037 -1.603 0.000 0.623 168 A CB -1.138 16.966 19.000 -1.493 0.000 0.818 168 A HN 0.631 nan 8.150 nan 0.000 0.443 169 D N -0.046 119.854 120.400 -0.832 0.000 2.123 169 D HA -0.174 4.466 4.640 0.000 0.000 0.196 169 D C 1.772 177.805 176.300 -0.445 0.000 0.992 169 D CA 1.564 55.297 54.000 -0.446 0.000 0.833 169 D CB -0.375 40.349 40.800 -0.126 0.000 0.954 169 D HN 0.284 nan 8.370 nan 0.000 0.455 170 L N 0.434 121.396 121.223 -0.434 0.000 2.046 170 L HA -0.117 4.223 4.340 0.000 0.000 0.208 170 L C 2.524 179.124 176.870 -0.451 0.000 1.077 170 L CA 1.609 56.253 54.840 -0.327 0.000 0.747 170 L CB -0.799 41.131 42.059 -0.215 0.000 0.896 170 L HN 0.168 nan 8.230 nan 0.000 0.432 171 C N -0.646 118.260 119.300 -0.658 0.000 2.429 171 C HA -0.149 4.311 4.460 0.000 0.000 0.277 171 C C 2.513 177.262 174.990 -0.402 0.000 1.262 171 C CA 0.564 59.296 59.018 -0.478 0.000 1.733 171 C CB -1.334 25.971 27.740 -0.724 0.000 2.010 171 C HN 0.570 nan 8.230 nan 0.000 0.483 172 F N 1.270 120.780 119.950 -0.734 0.000 2.134 172 F HA -0.096 4.431 4.527 0.000 0.000 0.299 172 F C 2.435 177.939 175.800 -0.492 0.000 1.097 172 F CA 1.493 59.009 58.000 -0.807 0.000 1.264 172 F CB -1.412 36.653 39.000 -1.558 0.000 1.001 172 F HN 0.378 nan 8.300 nan 0.000 0.479 173 E N 0.257 120.316 120.200 -0.236 0.000 2.058 173 E HA -0.207 4.143 4.350 0.000 0.000 0.194 173 E C 1.957 178.531 176.600 -0.044 0.000 0.997 173 E CA 1.524 57.941 56.400 0.028 0.000 0.801 173 E CB 0.042 29.762 29.700 0.034 0.000 0.746 173 E HN 0.299 nan 8.360 nan 0.000 0.450 174 E N -0.780 119.250 120.200 -0.283 0.000 2.122 174 E HA -0.072 4.279 4.350 0.000 0.000 0.190 174 E C 1.460 177.870 176.600 -0.317 0.000 0.977 174 E CA 0.748 56.871 56.400 -0.462 0.000 0.820 174 E CB 0.101 29.112 29.700 -1.148 0.000 0.770 174 E HN 0.357 nan 8.360 nan 0.000 0.462 175 F N -0.996 119.092 119.950 0.230 0.000 2.746 175 F HA 0.317 4.844 4.527 0.000 0.000 0.313 175 F C 2.053 178.050 175.800 0.329 0.000 1.095 175 F CA 0.061 58.231 58.000 0.283 0.000 1.224 175 F CB -0.213 38.953 39.000 0.277 0.000 1.060 175 F HN -0.038 nan 8.300 nan 0.000 0.584 176 G N -0.190 108.915 108.800 0.508 0.000 2.598 176 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 176 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 176 G C 1.244 176.306 174.900 0.271 0.000 1.131 176 G CA 0.613 46.015 45.100 0.503 0.000 0.785 176 G HN 0.141 nan 8.290 nan 0.000 0.539 177 D N 0.430 120.965 120.400 0.226 0.000 2.264 177 D HA -0.021 4.619 4.640 0.000 0.000 0.208 177 D C 2.311 178.684 176.300 0.123 0.000 0.966 177 D CA 0.934 55.027 54.000 0.155 0.000 0.864 177 D CB 0.311 41.201 40.800 0.149 0.000 0.933 177 D HN 0.300 nan 8.370 nan 0.000 0.499 178 S N -0.743 115.045 115.700 0.147 0.000 2.564 178 S HA 0.101 4.571 4.470 0.000 0.000 0.231 178 S C 0.771 175.377 174.600 0.010 0.000 1.067 178 S CA -0.302 57.952 58.200 0.089 0.000 0.908 178 S CB 1.417 64.694 63.200 0.128 0.000 0.809 178 S HN -0.070 nan 8.310 nan 0.000 0.491 179 V N 3.713 123.612 119.914 -0.026 0.000 2.461 179 V HA 0.313 4.433 4.120 0.000 0.000 0.275 179 V C 0.487 176.386 176.094 -0.325 0.000 1.047 179 V CA 0.022 62.133 62.300 -0.315 0.000 0.955 179 V CB 1.277 32.667 31.823 -0.722 0.000 0.988 179 V HN 0.176 nan 8.190 nan 0.000 0.471 180 K N 3.726 123.881 120.400 -0.409 0.000 2.402 180 K HA 0.266 4.586 4.320 0.000 0.000 0.204 180 K C -0.823 175.315 176.600 -0.771 0.000 1.056 180 K CA 0.207 56.231 56.287 -0.438 0.000 1.069 180 K CB 0.691 32.946 32.500 -0.407 0.000 0.888 180 K HN 0.633 nan 8.250 nan 0.000 0.546 181 Y N -0.386 119.511 120.300 -0.671 0.000 2.327 181 Y HA 0.302 4.852 4.550 0.000 0.000 0.325 181 Y C -0.904 174.680 175.900 -0.525 0.000 0.999 181 Y CA -1.008 56.729 58.100 -0.605 0.000 1.195 181 Y CB 1.143 38.857 38.460 -1.244 0.000 1.132 181 Y HN -0.103 nan 8.280 nan 0.000 0.455 182 W N 4.857 126.175 121.300 0.030 0.000 2.632 182 W HA 0.698 5.358 4.660 0.000 0.000 0.328 182 W C -1.325 175.244 176.519 0.083 0.000 1.044 182 W CA -0.781 56.548 57.345 -0.026 0.000 1.225 182 W CB 1.451 30.781 29.460 -0.218 0.000 1.396 182 W HN 0.118 nan 8.180 nan 0.000 0.499 183 L N 3.007 124.433 121.223 0.339 0.000 2.329 183 L HA 0.369 4.709 4.340 0.000 0.000 0.279 183 L C 1.236 178.260 176.870 0.256 0.000 1.014 183 L CA -0.368 54.611 54.840 0.232 0.000 0.814 183 L CB 1.150 43.323 42.059 0.191 0.000 1.257 183 L HN 0.724 nan 8.230 nan 0.000 0.424 184 T N 0.734 115.443 114.554 0.258 0.000 2.764 184 T HA 0.241 4.591 4.350 0.000 0.000 0.243 184 T C 0.808 175.772 174.700 0.440 0.000 1.065 184 T CA 0.449 62.786 62.100 0.395 0.000 1.219 184 T CB 0.063 69.232 68.868 0.503 0.000 0.918 184 T HN 0.314 nan 8.240 nan 0.000 0.409 185 I N 2.402 123.151 120.570 0.298 0.000 2.406 185 I HA 0.384 4.554 4.170 0.000 0.000 0.290 185 I C -0.544 175.594 176.117 0.035 0.000 0.999 185 I CA -0.982 60.449 61.300 0.219 0.000 1.124 185 I CB 1.666 39.727 38.000 0.101 0.000 1.289 185 I HN 0.237 nan 8.210 nan 0.000 0.441 186 N N 5.490 124.147 118.700 -0.072 0.000 2.483 186 N HA 0.031 4.771 4.740 0.000 0.000 0.264 186 N C -0.581 174.847 175.510 -0.138 0.000 1.197 186 N CA 0.403 53.266 53.050 -0.312 0.000 0.927 186 N CB 0.441 38.306 38.487 -1.037 0.000 1.065 186 N HN 0.490 nan 8.380 nan 0.000 0.461 187 Q N 1.966 121.670 119.800 -0.160 0.000 2.383 187 Q HA -0.227 4.113 4.340 0.000 0.000 0.359 187 Q C 0.621 176.500 176.000 -0.202 0.000 1.291 187 Q CA 0.124 55.863 55.803 -0.107 0.000 1.076 187 Q CB -0.901 27.862 28.738 0.043 0.000 1.193 187 Q HN 0.707 nan 8.270 nan 0.000 0.302 188 L N 0.550 121.494 121.223 -0.466 0.000 2.081 188 L HA -0.258 4.082 4.340 0.000 0.000 0.212 188 L C 2.013 178.271 176.870 -1.020 0.000 1.080 188 L CA 2.058 56.365 54.840 -0.889 0.000 0.754 188 L CB -0.451 40.712 42.059 -1.492 0.000 0.893 188 L HN 0.650 nan 8.230 nan 0.000 0.433 189 Y N 0.046 119.808 120.300 -0.897 0.000 2.352 189 Y HA -0.232 4.318 4.550 0.000 0.000 0.292 189 Y C 2.644 178.353 175.900 -0.318 0.000 1.136 189 Y CA 1.577 59.384 58.100 -0.488 0.000 1.227 189 Y CB 0.042 38.266 38.460 -0.393 0.000 0.991 189 Y HN 0.102 nan 8.280 nan 0.000 0.545 190 S N -0.793 114.785 115.700 -0.203 0.000 2.357 190 S HA -0.158 4.312 4.470 0.000 0.000 0.221 190 S C 2.058 176.351 174.600 -0.511 0.000 1.031 190 S CA 1.355 59.391 58.200 -0.274 0.000 0.982 190 S CB -0.643 62.414 63.200 -0.238 0.000 0.853 190 S HN 0.299 nan 8.310 nan 0.000 0.458 191 V N 3.014 122.561 119.914 -0.611 0.000 2.295 191 V HA -0.084 4.036 4.120 0.000 0.000 0.246 191 V C -0.805 175.132 176.094 -0.261 0.000 1.049 191 V CA 1.631 63.615 62.300 -0.526 0.000 1.024 191 V CB -1.787 29.752 31.823 -0.474 0.000 0.648 191 V HN 0.316 nan 8.190 nan 0.000 0.447 192 P HA -0.166 nan 4.420 nan 0.000 0.215 192 P C 1.958 179.160 177.300 -0.163 0.000 1.157 192 P CA 2.530 65.497 63.100 -0.222 0.000 0.874 192 P CB -0.277 31.234 31.700 -0.316 0.000 0.790 193 T N -3.168 111.214 114.554 -0.285 0.000 2.852 193 T HA 0.042 4.392 4.350 0.000 0.000 0.256 193 T C 1.882 176.480 174.700 -0.170 0.000 1.038 193 T CA 0.640 62.596 62.100 -0.240 0.000 1.141 193 T CB -0.542 68.080 68.868 -0.409 0.000 0.869 193 T HN 0.040 nan 8.240 nan 0.000 0.439 194 R N 0.706 121.082 120.500 -0.207 0.000 2.140 194 R HA 0.275 4.615 4.340 0.000 0.000 0.213 194 R C 2.876 179.010 176.300 -0.276 0.000 1.059 194 R CA 0.799 56.783 56.100 -0.194 0.000 1.000 194 R CB -0.359 29.822 30.300 -0.197 0.000 0.910 194 R HN 0.523 nan 8.270 nan 0.000 0.455 195 G N -0.718 107.890 108.800 -0.321 0.000 2.453 195 G HA2 -0.167 3.794 3.960 0.000 0.000 0.215 195 G HA3 -0.167 3.794 3.960 0.000 0.000 0.215 195 G C 0.655 175.261 174.900 -0.491 0.000 1.147 195 G CA 0.403 45.234 45.100 -0.448 0.000 0.802 195 G HN 0.260 nan 8.290 nan 0.000 0.535 196 Y N -0.608 119.542 120.300 -0.250 0.000 2.563 196 Y HA 0.352 4.902 4.550 0.000 0.000 0.250 196 Y C 2.102 177.896 175.900 -0.177 0.000 1.126 196 Y CA -0.134 57.848 58.100 -0.197 0.000 1.231 196 Y CB 1.022 39.388 38.460 -0.157 0.000 1.288 196 Y HN 0.165 nan 8.280 nan 0.000 0.537 197 G N -0.508 108.255 108.800 -0.060 0.000 2.797 197 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 197 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 197 G C 1.486 176.328 174.900 -0.097 0.000 1.236 197 G CA 0.646 45.694 45.100 -0.087 0.000 0.833 197 G HN 0.222 nan 8.290 nan 0.000 0.624 198 S N -0.099 115.544 115.700 -0.095 0.000 2.503 198 S HA 0.448 4.918 4.470 0.000 0.000 0.217 198 S C 1.654 176.198 174.600 -0.093 0.000 0.999 198 S CA 1.234 59.389 58.200 -0.075 0.000 0.914 198 S CB 0.329 63.507 63.200 -0.036 0.000 0.782 198 S HN 1.769 nan 8.310 nan 0.000 0.520 199 A N 0.692 123.424 122.820 -0.147 0.000 2.860 199 A HA -0.151 4.169 4.320 0.000 0.000 0.267 199 A C 1.056 178.592 177.584 -0.081 0.000 1.421 199 A CA 1.126 53.054 52.037 -0.182 0.000 0.831 199 A CB -2.661 16.224 19.000 -0.191 0.000 1.041 199 A HN 0.591 nan 8.150 nan 0.000 0.623 200 L N -1.178 120.010 121.223 -0.058 0.000 2.240 200 L HA 0.074 4.414 4.340 0.000 0.000 0.211 200 L C 0.594 177.498 176.870 0.056 0.000 1.106 200 L CA 0.891 55.770 54.840 0.065 0.000 0.793 200 L CB -0.124 41.977 42.059 0.071 0.000 0.927 200 L HN 0.472 nan 8.230 nan 0.000 0.446 201 D N -0.896 119.300 120.400 -0.342 0.000 2.423 201 D HA 0.477 5.117 4.640 0.000 0.000 0.235 201 D C -0.214 175.070 176.300 -1.693 0.000 1.011 201 D CA -0.397 53.154 54.000 -0.749 0.000 0.963 201 D CB 1.429 41.990 40.800 -0.397 0.000 1.349 201 D HN -0.039 nan 8.370 nan 0.000 0.508 202 A N 1.455 122.815 122.820 -2.433 0.000 2.531 202 A HA 0.264 4.584 4.320 0.000 0.000 0.236 202 A C -1.449 175.543 177.584 -0.986 0.000 1.062 202 A CA -0.441 50.463 52.037 -1.887 0.000 0.760 202 A CB 0.006 17.850 19.000 -1.926 0.000 0.995 202 A HN 0.452 nan 8.150 nan 0.000 0.501 203 P HA 0.101 nan 4.420 nan 0.000 0.245 203 P C 0.726 177.867 177.300 -0.265 0.000 1.206 203 P CA 1.109 63.928 63.100 -0.468 0.000 0.781 203 P CB 0.219 31.751 31.700 -0.280 0.000 0.994 204 G N 0.481 108.974 108.800 -0.512 0.000 2.270 204 G HA2 -0.202 3.758 3.960 0.000 0.000 0.224 204 G HA3 -0.202 3.758 3.960 0.000 0.000 0.224 204 G C -0.216 174.488 174.900 -0.326 0.000 1.079 204 G CA -0.608 44.341 45.100 -0.252 0.000 0.807 204 G HN 0.323 nan 8.290 nan 0.000 0.492 205 R N -0.673 119.523 120.500 -0.507 0.000 2.540 205 R HA 0.829 5.169 4.340 0.000 0.000 0.287 205 R C 0.606 176.718 176.300 -0.315 0.000 0.980 205 R CA 0.160 55.945 56.100 -0.525 0.000 0.966 205 R CB 1.552 31.506 30.300 -0.576 0.000 1.106 205 R HN 0.966 nan 8.270 nan 0.000 0.480 206 c N -1.633 116.823 118.600 -0.240 0.000 3.249 206 c HA 0.466 5.036 4.570 0.000 0.000 0.350 206 c C -0.323 173.701 174.090 -0.109 0.000 1.431 206 c CA -1.110 55.133 56.329 -0.144 0.000 1.209 206 c CB 1.146 43.575 42.510 -0.134 0.000 1.546 206 c HN 0.719 nan 8.230 nan 0.000 0.450 207 S N 2.088 117.747 115.700 -0.068 0.000 2.585 207 S HA 0.359 4.829 4.470 0.000 0.000 0.273 207 S C -1.642 172.930 174.600 -0.046 0.000 1.339 207 S CA -0.177 57.996 58.200 -0.045 0.000 1.028 207 S CB 1.031 64.218 63.200 -0.022 0.000 0.906 207 S HN 0.759 nan 8.310 nan 0.000 0.528 208 P HA -0.112 nan 4.420 nan 0.000 0.216 208 P C 1.532 178.819 177.300 -0.020 0.000 1.150 208 P CA 1.326 64.411 63.100 -0.026 0.000 0.837 208 P CB -0.216 31.476 31.700 -0.015 0.000 0.786 209 T N -4.781 109.764 114.554 -0.016 0.000 3.100 209 T HA 0.058 4.409 4.350 0.000 0.000 0.253 209 T C 1.639 176.329 174.700 -0.016 0.000 1.118 209 T CA 0.235 62.328 62.100 -0.011 0.000 1.058 209 T CB -1.054 67.811 68.868 -0.005 0.000 0.953 209 T HN -0.144 nan 8.240 nan 0.000 0.515 210 V N 1.327 121.226 119.914 -0.026 0.000 2.323 210 V HA 0.105 4.225 4.120 0.000 0.000 0.244 210 V C 0.759 176.832 176.094 -0.035 0.000 1.041 210 V CA 1.540 63.820 62.300 -0.033 0.000 1.025 210 V CB -0.284 31.511 31.823 -0.048 0.000 0.656 210 V HN 0.615 nan 8.190 nan 0.000 0.451 211 D N -1.881 118.493 120.400 -0.044 0.000 2.452 211 D HA 0.237 4.877 4.640 0.000 0.000 0.226 211 D C -2.459 173.817 176.300 -0.040 0.000 1.366 211 D CA -1.513 52.461 54.000 -0.045 0.000 0.986 211 D CB 1.998 42.757 40.800 -0.068 0.000 1.420 211 D HN -0.030 nan 8.370 nan 0.000 0.583 212 P HA -0.025 nan 4.420 nan 0.000 0.223 212 P C 1.015 178.322 177.300 0.011 0.000 1.144 212 P CA 0.664 63.761 63.100 -0.004 0.000 0.783 212 P CB 0.432 32.135 31.700 0.005 0.000 0.771 213 S N -1.713 113.990 115.700 0.006 0.000 2.489 213 S HA -0.032 4.438 4.470 0.000 0.000 0.228 213 S C 0.913 175.543 174.600 0.050 0.000 0.995 213 S CA 0.166 58.402 58.200 0.059 0.000 0.934 213 S CB -0.822 62.401 63.200 0.039 0.000 0.771 213 S HN 0.215 nan 8.310 nan 0.000 0.522 214 c N 2.591 121.157 118.600 -0.057 0.000 2.634 214 c HA 0.038 4.608 4.570 0.000 0.000 0.417 214 c C 1.912 176.026 174.090 0.041 0.000 1.334 214 c CA -0.514 55.755 56.329 -0.100 0.000 1.829 214 c CB -1.084 41.313 42.510 -0.189 0.000 2.665 214 c HN 0.729 nan 8.230 nan 0.000 0.614 215 Y N 1.226 121.558 120.300 0.055 0.000 2.457 215 Y HA 0.444 4.994 4.550 0.000 0.000 0.292 215 Y C 0.711 176.625 175.900 0.024 0.000 1.125 215 Y CA 0.670 58.811 58.100 0.068 0.000 1.254 215 Y CB -0.292 38.227 38.460 0.098 0.000 1.012 215 Y HN 0.779 nan 8.280 nan 0.000 0.555 216 A N -0.835 121.735 122.820 -0.418 0.000 2.515 216 A HA 0.736 5.056 4.320 0.000 0.000 0.292 216 A C -0.289 177.090 177.584 -0.342 0.000 1.065 216 A CA -0.304 51.554 52.037 -0.298 0.000 0.641 216 A CB 0.537 19.399 19.000 -0.231 0.000 1.306 216 A HN 1.144 nan 8.150 nan 0.000 0.441 217 G N -0.285 108.407 108.800 -0.180 0.000 2.347 217 G HA2 0.473 4.433 3.960 0.000 0.000 0.341 217 G HA3 0.473 4.433 3.960 0.000 0.000 0.341 217 G C -1.692 173.175 174.900 -0.056 0.000 1.287 217 G CA 0.015 45.041 45.100 -0.124 0.000 0.984 217 G HN 1.901 nan 8.290 nan 0.000 0.526 218 N N -0.639 118.047 118.700 -0.023 0.000 2.812 218 N HA 0.335 5.075 4.740 0.000 0.000 0.262 218 N C 0.686 176.201 175.510 0.007 0.000 1.241 218 N CA 0.176 53.225 53.050 -0.001 0.000 0.854 218 N CB 1.492 39.989 38.487 0.015 0.000 1.506 218 N HN 0.425 nan 8.380 nan 0.000 0.576 219 S N 0.614 116.307 115.700 -0.011 0.000 2.481 219 S HA -0.027 4.443 4.470 0.000 0.000 0.231 219 S C 1.491 176.077 174.600 -0.023 0.000 0.996 219 S CA 0.616 58.795 58.200 -0.033 0.000 0.942 219 S CB 0.221 63.383 63.200 -0.063 0.000 0.768 219 S HN 0.556 nan 8.310 nan 0.000 0.520 220 S N 0.922 116.657 115.700 0.058 0.000 2.425 220 S HA -0.028 4.442 4.470 0.000 0.000 0.225 220 S C 2.218 176.938 174.600 0.200 0.000 1.024 220 S CA 1.270 59.577 58.200 0.178 0.000 0.951 220 S CB -0.039 63.319 63.200 0.263 0.000 0.796 220 S HN 0.845 nan 8.310 nan 0.000 0.498 221 T N -0.414 114.215 114.554 0.125 0.000 3.056 221 T HA 0.246 4.596 4.350 0.000 0.000 0.243 221 T C 1.425 176.178 174.700 0.088 0.000 0.995 221 T CA -0.003 62.180 62.100 0.139 0.000 1.091 221 T CB -0.282 68.626 68.868 0.067 0.000 0.990 221 T HN 0.192 nan 8.240 nan 0.000 0.464 222 E N 2.257 122.475 120.200 0.030 0.000 2.110 222 E HA -0.033 4.317 4.350 0.000 0.000 0.193 222 E C -0.702 175.830 176.600 -0.113 0.000 0.988 222 E CA 1.179 57.567 56.400 -0.019 0.000 0.804 222 E CB -1.089 28.653 29.700 0.070 0.000 0.745 222 E HN 0.453 nan 8.360 nan 0.000 0.458 223 P HA -0.184 nan 4.420 nan 0.000 0.216 223 P C 0.769 177.990 177.300 -0.131 0.000 1.153 223 P CA 1.296 64.283 63.100 -0.188 0.000 0.858 223 P CB -0.096 31.448 31.700 -0.259 0.000 0.789 224 Y N -1.111 119.250 120.300 0.102 0.000 2.200 224 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 224 Y C 2.351 178.238 175.900 -0.022 0.000 1.137 224 Y CA 0.792 58.953 58.100 0.101 0.000 1.163 224 Y CB -1.336 37.077 38.460 -0.080 0.000 0.988 224 Y HN -0.102 nan 8.280 nan 0.000 0.518 225 I N -1.091 119.476 120.570 -0.004 0.000 2.179 225 I HA -0.278 3.892 4.170 0.000 0.000 0.242 225 I C 2.147 178.089 176.117 -0.293 0.000 1.088 225 I CA 1.147 62.327 61.300 -0.200 0.000 1.357 225 I CB -0.621 37.279 38.000 -0.167 0.000 1.051 225 I HN 0.013 nan 8.210 nan 0.000 0.409 226 V N 0.986 120.754 119.914 -0.244 0.000 2.358 226 V HA -0.273 3.847 4.120 0.000 0.000 0.246 226 V C 2.718 178.761 176.094 -0.086 0.000 1.047 226 V CA 1.934 64.092 62.300 -0.237 0.000 1.035 226 V CB -0.997 30.458 31.823 -0.613 0.000 0.658 226 V HN 0.493 nan 8.190 nan 0.000 0.452 227 A N -0.615 122.168 122.820 -0.061 0.000 1.908 227 A HA -0.315 4.005 4.320 0.000 0.000 0.218 227 A C 2.094 179.799 177.584 0.201 0.000 1.181 227 A CA 2.404 54.449 52.037 0.014 0.000 0.627 227 A CB -0.844 18.029 19.000 -0.212 0.000 0.818 227 A HN 0.717 nan 8.150 nan 0.000 0.445 228 H N -0.949 118.177 119.070 0.094 0.000 2.321 228 H HA -0.140 4.416 4.556 0.000 0.000 0.300 228 H C 1.913 177.355 175.328 0.190 0.000 1.087 228 H CA 2.309 58.435 56.048 0.130 0.000 1.319 228 H CB -0.328 29.399 29.762 -0.058 0.000 1.379 228 H HN 0.766 nan 8.280 nan 0.000 0.501 229 H N -0.626 118.587 119.070 0.237 0.000 2.387 229 H HA -0.107 4.449 4.556 0.000 0.000 0.299 229 H C 2.300 177.791 175.328 0.271 0.000 1.090 229 H CA 0.918 57.090 56.048 0.205 0.000 1.332 229 H CB 0.194 30.075 29.762 0.198 0.000 1.386 229 H HN 0.503 nan 8.280 nan 0.000 0.516 230 Q N 0.566 120.578 119.800 0.355 0.000 2.061 230 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 230 Q C 2.386 178.530 176.000 0.241 0.000 0.984 230 Q CA 1.286 57.213 55.803 0.206 0.000 0.846 230 Q CB -0.070 28.617 28.738 -0.085 0.000 0.902 230 Q HN 0.486 nan 8.270 nan 0.000 0.421 231 L N 0.258 121.627 121.223 0.244 0.000 2.046 231 L HA -0.219 4.121 4.340 0.000 0.000 0.208 231 L C 2.320 179.357 176.870 0.279 0.000 1.077 231 L CA 0.977 55.976 54.840 0.265 0.000 0.747 231 L CB -0.351 41.880 42.059 0.287 0.000 0.896 231 L HN 0.255 nan 8.230 nan 0.000 0.432 232 L N -0.780 120.581 121.223 0.229 0.000 2.056 232 L HA -0.181 4.159 4.340 0.000 0.000 0.207 232 L C 2.842 179.840 176.870 0.213 0.000 1.078 232 L CA 1.123 56.080 54.840 0.194 0.000 0.749 232 L CB -0.749 41.406 42.059 0.159 0.000 0.901 232 L HN 0.240 nan 8.230 nan 0.000 0.433 233 A N -0.317 122.669 122.820 0.275 0.000 1.898 233 A HA -0.285 4.035 4.320 0.000 0.000 0.216 233 A C 2.122 179.965 177.584 0.432 0.000 1.181 233 A CA 1.847 54.092 52.037 0.347 0.000 0.620 233 A CB -0.874 18.345 19.000 0.366 0.000 0.819 233 A HN 0.570 nan 8.150 nan 0.000 0.442 234 H N 0.189 119.454 119.070 0.324 0.000 2.289 234 H HA -0.074 4.482 4.556 0.000 0.000 0.296 234 H C 2.046 177.493 175.328 0.199 0.000 1.091 234 H CA 2.507 58.729 56.048 0.290 0.000 1.274 234 H CB -0.315 29.555 29.762 0.179 0.000 1.364 234 H HN 0.365 nan 8.280 nan 0.000 0.490 235 A N 0.194 123.020 122.820 0.010 0.000 1.930 235 A HA -0.111 4.209 4.320 0.000 0.000 0.217 235 A C 2.315 179.865 177.584 -0.057 0.000 1.175 235 A CA 1.671 53.662 52.037 -0.077 0.000 0.627 235 A CB -0.533 18.517 19.000 0.083 0.000 0.815 235 A HN 0.455 nan 8.150 nan 0.000 0.443 236 K N -0.232 120.180 120.400 0.020 0.000 2.097 236 K HA -0.054 4.266 4.320 0.000 0.000 0.206 236 K C 1.630 178.223 176.600 -0.013 0.000 1.049 236 K CA 1.658 57.955 56.287 0.017 0.000 0.933 236 K CB -0.437 32.094 32.500 0.053 0.000 0.717 236 K HN 0.182 nan 8.250 nan 0.000 0.442 237 V N -0.172 119.722 119.914 -0.033 0.000 2.427 237 V HA -0.181 3.939 4.120 0.000 0.000 0.248 237 V C 2.136 178.217 176.094 -0.022 0.000 1.051 237 V CA 1.475 63.733 62.300 -0.069 0.000 1.048 237 V CB -0.121 31.586 31.823 -0.194 0.000 0.666 237 V HN 0.133 nan 8.190 nan 0.000 0.456 238 V N 0.581 120.416 119.914 -0.132 0.000 2.407 238 V HA -0.295 3.825 4.120 0.000 0.000 0.248 238 V C 2.255 178.338 176.094 -0.018 0.000 1.055 238 V CA 2.430 64.671 62.300 -0.098 0.000 1.049 238 V CB -0.658 31.042 31.823 -0.206 0.000 0.662 238 V HN 0.708 nan 8.190 nan 0.000 0.455 239 D N -0.163 120.218 120.400 -0.031 0.000 2.117 239 D HA -0.205 4.435 4.640 0.000 0.000 0.197 239 D C 2.017 178.318 176.300 0.001 0.000 0.987 239 D CA 1.342 55.331 54.000 -0.018 0.000 0.829 239 D CB -0.105 40.683 40.800 -0.020 0.000 0.961 239 D HN 0.289 nan 8.370 nan 0.000 0.460 240 L N -0.325 120.920 121.223 0.036 0.000 2.012 240 L HA -0.159 4.181 4.340 0.000 0.000 0.210 240 L C 2.064 179.009 176.870 0.124 0.000 1.073 240 L CA 1.718 56.612 54.840 0.090 0.000 0.748 240 L CB -1.171 40.975 42.059 0.144 0.000 0.891 240 L HN 0.209 nan 8.230 nan 0.000 0.431 241 Y N 0.549 120.798 120.300 -0.085 0.000 2.145 241 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 241 Y C 2.639 178.426 175.900 -0.187 0.000 1.145 241 Y CA 2.029 59.922 58.100 -0.345 0.000 1.148 241 Y CB -0.157 37.877 38.460 -0.709 0.000 0.981 241 Y HN 0.166 nan 8.280 nan 0.000 0.507 242 R N -0.203 120.219 120.500 -0.130 0.000 2.193 242 R HA -0.036 4.304 4.340 0.000 0.000 0.213 242 R C 1.996 178.198 176.300 -0.164 0.000 1.055 242 R CA 1.075 57.071 56.100 -0.173 0.000 0.995 242 R CB -0.038 30.228 30.300 -0.057 0.000 0.893 242 R HN 0.354 nan 8.270 nan 0.000 0.459 243 K N -0.268 120.056 120.400 -0.126 0.000 2.202 243 K HA 0.075 4.395 4.320 0.000 0.000 0.201 243 K C 1.115 177.618 176.600 -0.162 0.000 1.051 243 K CA 0.608 56.824 56.287 -0.118 0.000 0.977 243 K CB 0.276 32.728 32.500 -0.081 0.000 0.792 243 K HN 0.019 nan 8.250 nan 0.000 0.469 244 N N -0.700 117.874 118.700 -0.210 0.000 2.250 244 N HA 0.048 4.789 4.740 0.000 0.000 0.190 244 N C -0.053 175.065 175.510 -0.654 0.000 1.116 244 N CA 0.546 53.362 53.050 -0.390 0.000 0.881 244 N CB 0.631 38.873 38.487 -0.409 0.000 1.006 244 N HN 0.120 nan 8.380 nan 0.000 0.491 245 Y N -0.741 119.365 120.300 -0.324 0.000 2.719 245 Y HA 0.236 4.786 4.550 0.000 0.000 0.251 245 Y C 1.771 177.216 175.900 -0.758 0.000 1.159 245 Y CA -0.294 57.469 58.100 -0.562 0.000 1.166 245 Y CB 0.482 38.484 38.460 -0.763 0.000 1.219 245 Y HN -0.112 nan 8.280 nan 0.000 0.551 246 T N -0.294 114.035 114.554 -0.376 0.000 2.881 246 T HA -0.208 4.142 4.350 0.000 0.000 0.270 246 T C 2.016 176.582 174.700 -0.224 0.000 1.068 246 T CA 2.135 64.050 62.100 -0.308 0.000 1.131 246 T CB -0.234 68.528 68.868 -0.176 0.000 0.871 246 T HN 0.653 nan 8.240 nan 0.000 0.479 247 H N 0.237 119.212 119.070 -0.158 0.000 2.489 247 H HA 0.013 4.569 4.556 0.000 0.000 0.293 247 H C 1.811 177.104 175.328 -0.059 0.000 1.066 247 H CA 1.096 57.087 56.048 -0.095 0.000 1.305 247 H CB -0.494 29.218 29.762 -0.083 0.000 1.386 247 H HN 0.525 nan 8.280 nan 0.000 0.551 248 Q N 0.599 120.070 119.800 -0.548 0.000 2.378 248 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 248 Q C 1.132 177.052 176.000 -0.134 0.000 0.954 248 Q CA 0.459 56.090 55.803 -0.286 0.000 0.901 248 Q CB 0.280 28.867 28.738 -0.250 0.000 0.981 248 Q HN 0.774 nan 8.270 nan 0.000 0.483 249 G N 0.713 109.425 108.800 -0.147 0.000 2.221 249 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 249 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 249 G C 0.195 175.042 174.900 -0.088 0.000 1.041 249 G CA 0.085 45.129 45.100 -0.093 0.000 0.807 249 G HN 0.512 nan 8.290 nan 0.000 0.502 250 G N -1.227 107.556 108.800 -0.028 0.000 2.887 250 G HA2 0.762 4.722 3.960 0.000 0.000 0.277 250 G HA3 0.762 4.722 3.960 0.000 0.000 0.277 250 G C -0.419 174.555 174.900 0.123 0.000 1.346 250 G CA -0.802 44.293 45.100 -0.009 0.000 1.058 250 G HN 0.392 nan 8.290 nan 0.000 0.535 251 K N -0.901 119.528 120.400 0.048 0.000 2.435 251 K HA 0.635 4.955 4.320 0.000 0.000 0.251 251 K C -1.486 175.293 176.600 0.300 0.000 0.954 251 K CA -0.603 55.817 56.287 0.222 0.000 0.820 251 K CB 3.029 35.663 32.500 0.224 0.000 1.292 251 K HN 0.387 nan 8.250 nan 0.000 0.436 252 I N 0.099 120.809 120.570 0.234 0.000 2.769 252 I HA 0.689 4.859 4.170 0.000 0.000 0.298 252 I C -1.067 174.903 176.117 -0.244 0.000 1.128 252 I CA -0.254 61.044 61.300 -0.004 0.000 1.031 252 I CB 2.218 40.043 38.000 -0.292 0.000 1.235 252 I HN 0.769 nan 8.210 nan 0.000 0.423 253 G N 5.340 113.876 108.800 -0.440 0.000 2.608 253 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 253 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 253 G C -3.357 171.473 174.900 -0.116 0.000 1.425 253 G CA -0.877 43.985 45.100 -0.397 0.000 0.787 253 G HN 0.343 nan 8.290 nan 0.000 0.484 254 P HA 0.428 nan 4.420 nan 0.000 0.278 254 P C -0.528 176.701 177.300 -0.117 0.000 1.266 254 P CA -0.110 62.922 63.100 -0.114 0.000 0.807 254 P CB 1.476 32.943 31.700 -0.388 0.000 1.094 255 T N 1.852 116.343 114.554 -0.104 0.000 2.779 255 T HA 0.465 4.815 4.350 0.000 0.000 0.280 255 T C 0.152 174.761 174.700 -0.151 0.000 0.987 255 T CA -0.332 61.710 62.100 -0.097 0.000 0.966 255 T CB 0.252 69.068 68.868 -0.087 0.000 0.933 255 T HN 0.233 nan 8.240 nan 0.000 0.442 256 M N 3.081 122.613 119.600 -0.114 0.000 2.363 256 M HA 0.462 4.942 4.480 0.000 0.000 0.343 256 M C -0.269 176.006 176.300 -0.041 0.000 1.165 256 M CA -1.139 54.106 55.300 -0.091 0.000 1.046 256 M CB 1.600 34.207 32.600 0.011 0.000 1.648 256 M HN 0.515 nan 8.290 nan 0.000 0.452 257 I N 3.464 124.016 120.570 -0.030 0.000 2.416 257 I HA 0.219 4.389 4.170 0.000 0.000 0.288 257 I C 0.193 176.446 176.117 0.227 0.000 1.051 257 I CA 0.415 61.755 61.300 0.068 0.000 1.375 257 I CB 0.697 38.746 38.000 0.082 0.000 1.407 257 I HN 0.760 nan 8.210 nan 0.000 0.516 258 T N 5.587 120.302 114.554 0.268 0.000 2.918 258 T HA 0.766 5.116 4.350 0.000 0.000 0.286 258 T C -0.117 174.775 174.700 0.320 0.000 1.026 258 T CA -0.869 61.494 62.100 0.439 0.000 1.031 258 T CB 1.410 70.500 68.868 0.371 0.000 1.046 258 T HN 0.676 nan 8.240 nan 0.000 0.479 259 R N 0.485 121.117 120.500 0.221 0.000 2.808 259 R HA 0.428 4.768 4.340 0.000 0.000 0.272 259 R C -1.129 175.139 176.300 -0.053 0.000 0.995 259 R CA -0.946 55.060 56.100 -0.157 0.000 0.917 259 R CB 2.217 31.984 30.300 -0.888 0.000 1.217 259 R HN 0.760 nan 8.270 nan 0.000 0.471 260 W N 2.257 123.416 121.300 -0.235 0.000 2.332 260 W HA 0.478 5.138 4.660 0.000 0.000 0.351 260 W C -1.282 174.748 176.519 -0.814 0.000 1.195 260 W CA -0.381 56.775 57.345 -0.315 0.000 1.334 260 W CB 1.098 30.561 29.460 0.004 0.000 1.206 260 W HN 0.365 nan 8.180 nan 0.000 0.637 261 F N 2.805 122.281 119.950 -0.790 0.000 2.569 261 F HA 0.500 5.027 4.527 0.000 0.000 0.312 261 F C -0.384 174.983 175.800 -0.721 0.000 1.109 261 F CA -0.736 56.889 58.000 -0.625 0.000 0.919 261 F CB 1.327 40.022 39.000 -0.508 0.000 1.211 261 F HN -0.073 nan 8.300 nan 0.000 0.446 262 L N 3.424 124.531 121.223 -0.193 0.000 2.354 262 L HA 0.641 4.981 4.340 0.000 0.000 0.264 262 L C -2.613 174.344 176.870 0.145 0.000 1.008 262 L CA -2.382 52.433 54.840 -0.042 0.000 0.819 262 L CB 2.722 44.779 42.059 -0.004 0.000 1.339 262 L HN 0.287 nan 8.230 nan 0.000 0.420 263 P HA 0.008 nan 4.420 nan 0.000 0.276 263 P C -0.099 177.321 177.300 0.199 0.000 1.235 263 P CA -0.084 63.103 63.100 0.145 0.000 0.772 263 P CB 0.378 32.121 31.700 0.072 0.000 0.871 264 Y N 3.498 123.815 120.300 0.029 0.000 2.256 264 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 264 Y C 0.452 176.233 175.900 -0.198 0.000 1.155 264 Y CA 1.574 59.586 58.100 -0.148 0.000 1.203 264 Y CB 0.139 38.548 38.460 -0.086 0.000 0.980 264 Y HN 0.263 nan 8.280 nan 0.000 0.530 265 N N 0.662 119.316 118.700 -0.076 0.000 2.549 265 N HA 0.071 4.811 4.740 0.000 0.000 0.281 265 N C -0.830 174.651 175.510 -0.050 0.000 1.084 265 N CA -0.034 52.928 53.050 -0.147 0.000 0.862 265 N CB 0.790 39.220 38.487 -0.096 0.000 1.333 265 N HN 0.327 nan 8.380 nan 0.000 0.523 266 D N 1.229 121.591 120.400 -0.063 0.000 2.352 266 D HA -0.052 4.588 4.640 0.000 0.000 0.232 266 D C 0.910 177.200 176.300 -0.016 0.000 1.055 266 D CA 0.472 54.462 54.000 -0.015 0.000 0.891 266 D CB -0.150 40.652 40.800 0.003 0.000 0.897 266 D HN 0.492 nan 8.370 nan 0.000 0.529 267 T N -3.982 110.555 114.554 -0.030 0.000 3.084 267 T HA 0.110 4.460 4.350 0.000 0.000 0.270 267 T C -0.061 174.626 174.700 -0.022 0.000 1.008 267 T CA -0.635 61.450 62.100 -0.024 0.000 0.900 267 T CB 0.039 68.890 68.868 -0.028 0.000 1.084 267 T HN -0.036 nan 8.240 nan 0.000 0.538 268 D N 1.902 122.295 120.400 -0.012 0.000 2.349 268 D HA 0.263 4.903 4.640 0.000 0.000 0.232 268 D C 1.565 177.847 176.300 -0.030 0.000 1.071 268 D CA -1.017 52.983 54.000 0.000 0.000 0.832 268 D CB 1.429 42.261 40.800 0.053 0.000 1.086 268 D HN 0.315 nan 8.370 nan 0.000 0.504 269 R N 3.668 124.097 120.500 -0.118 0.000 2.127 269 R HA -0.176 4.164 4.340 0.000 0.000 0.238 269 R C 0.895 177.088 176.300 -0.179 0.000 1.134 269 R CA 1.088 57.082 56.100 -0.177 0.000 0.975 269 R CB -0.541 29.604 30.300 -0.259 0.000 0.865 269 R HN 0.515 nan 8.270 nan 0.000 0.447 270 H N 0.539 119.610 119.070 0.003 0.000 2.389 270 H HA 0.074 4.630 4.556 0.000 0.000 0.299 270 H C 2.115 177.441 175.328 -0.003 0.000 1.081 270 H CA 1.551 57.597 56.048 -0.003 0.000 1.345 270 H CB 0.011 29.770 29.762 -0.006 0.000 1.393 270 H HN 0.267 nan 8.280 nan 0.000 0.520 271 S N 0.460 116.236 115.700 0.127 0.000 2.383 271 S HA -0.045 4.425 4.470 0.000 0.000 0.227 271 S C 2.392 177.019 174.600 0.046 0.000 1.026 271 S CA 0.461 58.715 58.200 0.089 0.000 0.981 271 S CB -0.121 63.151 63.200 0.121 0.000 0.818 271 S HN 0.231 nan 8.310 nan 0.000 0.472 272 I N 1.645 122.230 120.570 0.025 0.000 2.208 272 I HA -0.235 3.935 4.170 0.000 0.000 0.245 272 I C 2.627 178.742 176.117 -0.003 0.000 1.097 272 I CA 1.174 62.478 61.300 0.007 0.000 1.363 272 I CB -0.420 37.578 38.000 -0.002 0.000 1.051 272 I HN 0.260 nan 8.210 nan 0.000 0.413 273 A N 0.634 123.454 122.820 0.001 0.000 1.898 273 A HA -0.129 4.191 4.320 0.000 0.000 0.216 273 A C 2.542 180.123 177.584 -0.006 0.000 1.181 273 A CA 1.727 53.767 52.037 0.005 0.000 0.620 273 A CB -0.821 18.191 19.000 0.019 0.000 0.819 273 A HN 0.424 nan 8.150 nan 0.000 0.442 274 A N -0.940 121.873 122.820 -0.011 0.000 1.933 274 A HA -0.081 4.239 4.320 0.000 0.000 0.218 274 A C 2.277 179.798 177.584 -0.105 0.000 1.175 274 A CA 2.263 54.266 52.037 -0.057 0.000 0.628 274 A CB -1.192 17.777 19.000 -0.053 0.000 0.814 274 A HN 0.433 nan 8.150 nan 0.000 0.444 275 T N -0.035 114.469 114.554 -0.083 0.000 2.746 275 T HA -0.100 4.250 4.350 0.000 0.000 0.267 275 T C 1.793 176.394 174.700 -0.165 0.000 1.039 275 T CA 1.479 63.501 62.100 -0.131 0.000 1.142 275 T CB -0.193 68.630 68.868 -0.075 0.000 0.866 275 T HN 0.465 nan 8.240 nan 0.000 0.444 276 E N 1.197 121.345 120.200 -0.086 0.000 2.107 276 E HA 0.007 4.357 4.350 0.000 0.000 0.191 276 E C 2.425 179.020 176.600 -0.008 0.000 0.982 276 E CA 0.679 57.052 56.400 -0.045 0.000 0.809 276 E CB -0.222 29.482 29.700 0.006 0.000 0.756 276 E HN 0.452 nan 8.360 nan 0.000 0.459 277 R N -0.043 120.457 120.500 0.001 0.000 2.081 277 R HA -0.039 4.301 4.340 0.000 0.000 0.235 277 R C 2.312 178.663 176.300 0.085 0.000 1.131 277 R CA 1.088 57.249 56.100 0.102 0.000 0.960 277 R CB -0.186 30.151 30.300 0.061 0.000 0.856 277 R HN 0.151 nan 8.270 nan 0.000 0.436 278 M N 0.972 120.459 119.600 -0.189 0.000 2.117 278 M HA -0.155 4.325 4.480 0.000 0.000 0.262 278 M C 1.885 177.993 176.300 -0.319 0.000 1.065 278 M CA 1.694 56.717 55.300 -0.461 0.000 1.114 278 M CB -0.614 31.279 32.600 -1.179 0.000 1.361 278 M HN 0.051 nan 8.290 nan 0.000 0.408 279 K N -0.262 120.025 120.400 -0.188 0.000 2.063 279 K HA -0.168 4.153 4.320 0.000 0.000 0.208 279 K C 1.941 178.704 176.600 0.273 0.000 1.048 279 K CA 1.118 57.467 56.287 0.103 0.000 0.928 279 K CB -0.121 32.374 32.500 -0.007 0.000 0.713 279 K HN 0.312 nan 8.250 nan 0.000 0.442 280 E N 0.226 120.557 120.200 0.217 0.000 2.047 280 E HA -0.140 4.210 4.350 0.000 0.000 0.191 280 E C 2.002 178.712 176.600 0.183 0.000 0.987 280 E CA 1.255 57.776 56.400 0.201 0.000 0.799 280 E CB -0.190 29.569 29.700 0.098 0.000 0.752 280 E HN 0.274 nan 8.360 nan 0.000 0.449 281 F N -0.621 119.408 119.950 0.131 0.000 2.325 281 F HA -0.056 4.471 4.527 0.000 0.000 0.299 281 F C 2.076 178.115 175.800 0.397 0.000 1.090 281 F CA 0.633 58.717 58.000 0.139 0.000 1.392 281 F CB -0.100 38.918 39.000 0.030 0.000 1.053 281 F HN -0.018 nan 8.300 nan 0.000 0.521 282 F N -0.447 119.746 119.950 0.405 0.000 2.243 282 F HA 0.080 4.607 4.527 0.000 0.000 0.287 282 F C 1.748 177.837 175.800 0.481 0.000 1.067 282 F CA 1.237 59.470 58.000 0.388 0.000 1.304 282 F CB -0.121 39.001 39.000 0.202 0.000 1.087 282 F HN -0.248 nan 8.300 nan 0.000 0.513 283 L N -0.927 120.676 121.223 0.634 0.000 2.200 283 L HA 0.184 4.524 4.340 0.000 0.000 0.200 283 L C 2.641 179.766 176.870 0.425 0.000 1.072 283 L CA 0.986 56.160 54.840 0.557 0.000 0.787 283 L CB -1.338 41.114 42.059 0.655 0.000 0.957 283 L HN 0.213 nan 8.230 nan 0.000 0.459 284 G N -0.670 108.379 108.800 0.415 0.000 2.443 284 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 284 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 284 G C 1.257 176.323 174.900 0.276 0.000 1.131 284 G CA 0.053 45.348 45.100 0.325 0.000 0.775 284 G HN 0.374 nan 8.290 nan 0.000 0.547 285 W N 1.359 122.661 121.300 0.003 0.000 2.305 285 W HA -0.107 4.553 4.660 0.000 0.000 0.308 285 W C 1.685 177.974 176.519 -0.383 0.000 1.226 285 W CA 1.233 58.446 57.345 -0.220 0.000 1.253 285 W CB -0.613 28.614 29.460 -0.389 0.000 1.146 285 W HN 0.255 nan 8.180 nan 0.000 0.507 286 F N -1.693 118.425 119.950 0.279 0.000 2.500 286 F HA -0.006 4.521 4.527 0.000 0.000 0.285 286 F C 2.327 178.112 175.800 -0.026 0.000 1.088 286 F CA 0.673 58.706 58.000 0.055 0.000 1.432 286 F CB -1.138 37.811 39.000 -0.084 0.000 1.131 286 F HN -0.327 nan 8.300 nan 0.000 0.582 287 M N 0.382 120.008 119.600 0.045 0.000 2.319 287 M HA 0.082 4.562 4.480 0.000 0.000 0.265 287 M C 2.429 178.631 176.300 -0.163 0.000 1.068 287 M CA 1.106 56.224 55.300 -0.304 0.000 1.118 287 M CB -1.870 30.105 32.600 -1.041 0.000 1.395 287 M HN 0.252 nan 8.290 nan 0.000 0.435 288 G N 1.537 110.363 108.800 0.043 0.000 2.459 288 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 288 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 288 G C -0.959 173.950 174.900 0.015 0.000 1.183 288 G CA 0.439 45.608 45.100 0.115 0.000 0.776 288 G HN 0.322 nan 8.290 nan 0.000 0.552 289 P HA -0.026 nan 4.420 nan 0.000 0.215 289 P C 2.015 179.230 177.300 -0.141 0.000 1.153 289 P CA 0.725 63.682 63.100 -0.238 0.000 0.853 289 P CB -0.122 31.410 31.700 -0.280 0.000 0.788 290 L N -1.302 119.903 121.223 -0.029 0.000 2.201 290 L HA -0.102 4.238 4.340 0.000 0.000 0.212 290 L C 2.144 179.124 176.870 0.183 0.000 1.105 290 L CA 1.954 56.839 54.840 0.074 0.000 0.775 290 L CB -1.151 40.914 42.059 0.011 0.000 0.913 290 L HN 0.174 nan 8.230 nan 0.000 0.440 291 T N -6.104 108.529 114.554 0.132 0.000 2.990 291 T HA 0.064 4.414 4.350 0.000 0.000 0.250 291 T C 1.305 176.052 174.700 0.078 0.000 1.041 291 T CA 0.404 62.626 62.100 0.203 0.000 1.010 291 T CB 0.143 69.256 68.868 0.409 0.000 1.003 291 T HN 0.116 nan 8.240 nan 0.000 0.499 292 N N -0.107 118.617 118.700 0.039 0.000 2.067 292 N HA 0.284 5.024 4.740 0.000 0.000 0.227 292 N C 1.238 176.703 175.510 -0.076 0.000 1.348 292 N CA 0.797 53.849 53.050 0.002 0.000 0.879 292 N CB 0.766 39.296 38.487 0.073 0.000 1.109 292 N HN 0.454 nan 8.380 nan 0.000 0.501 293 G N 0.272 108.969 108.800 -0.172 0.000 2.148 293 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 293 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 293 G C 0.031 174.706 174.900 -0.374 0.000 0.981 293 G CA 0.891 45.788 45.100 -0.339 0.000 0.670 293 G HN 0.733 nan 8.290 nan 0.000 0.528 294 T N -2.823 111.604 114.554 -0.211 0.000 2.900 294 T HA 0.654 5.004 4.350 0.000 0.000 0.303 294 T C -0.303 174.384 174.700 -0.022 0.000 1.142 294 T CA -1.041 61.027 62.100 -0.054 0.000 1.007 294 T CB 2.071 70.968 68.868 0.049 0.000 1.156 294 T HN 0.359 nan 8.240 nan 0.000 0.490 295 Y N 1.267 121.706 120.300 0.232 0.000 2.314 295 Y HA 0.437 4.987 4.550 0.000 0.000 0.334 295 Y C -2.006 173.925 175.900 0.052 0.000 1.266 295 Y CA -1.805 56.383 58.100 0.147 0.000 1.391 295 Y CB -0.072 38.453 38.460 0.109 0.000 1.306 295 Y HN 0.472 nan 8.280 nan 0.000 0.558 296 P HA -0.046 nan 4.420 nan 0.000 0.267 296 P C 0.204 177.513 177.300 0.016 0.000 1.200 296 P CA 0.057 63.199 63.100 0.069 0.000 0.772 296 P CB 0.712 32.412 31.700 0.001 0.000 0.855 297 Q N 2.640 122.454 119.800 0.024 0.000 2.135 297 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 297 Q C 1.568 177.551 176.000 -0.029 0.000 0.981 297 Q CA 1.645 57.453 55.803 0.009 0.000 0.856 297 Q CB -0.995 27.758 28.738 0.024 0.000 0.902 297 Q HN 0.416 nan 8.270 nan 0.000 0.425 298 I N -0.506 120.038 120.570 -0.044 0.000 2.286 298 I HA -0.210 3.960 4.170 0.000 0.000 0.248 298 I C 1.772 177.812 176.117 -0.129 0.000 1.115 298 I CA 1.434 62.717 61.300 -0.029 0.000 1.392 298 I CB -0.156 37.875 38.000 0.051 0.000 1.065 298 I HN 0.315 nan 8.210 nan 0.000 0.418 299 M N -0.581 118.797 119.600 -0.370 0.000 2.132 299 M HA -0.162 4.318 4.480 0.000 0.000 0.263 299 M C 2.306 178.433 176.300 -0.289 0.000 1.065 299 M CA 1.777 56.755 55.300 -0.536 0.000 1.122 299 M CB -0.467 31.687 32.600 -0.743 0.000 1.365 299 M HN 0.182 nan 8.290 nan 0.000 0.411 300 I N 0.577 121.047 120.570 -0.168 0.000 2.151 300 I HA -0.343 3.827 4.170 0.000 0.000 0.243 300 I C 1.886 177.943 176.117 -0.099 0.000 1.080 300 I CA 1.348 62.584 61.300 -0.107 0.000 1.339 300 I CB -0.615 37.373 38.000 -0.020 0.000 1.039 300 I HN 0.278 nan 8.210 nan 0.000 0.409 301 D N 0.166 120.527 120.400 -0.064 0.000 2.117 301 D HA -0.120 4.520 4.640 0.000 0.000 0.198 301 D C 2.258 178.533 176.300 -0.041 0.000 0.982 301 D CA 1.572 55.549 54.000 -0.039 0.000 0.828 301 D CB -0.370 40.423 40.800 -0.010 0.000 0.967 301 D HN 0.278 nan 8.370 nan 0.000 0.464 302 T N 0.186 114.730 114.554 -0.017 0.000 2.809 302 T HA -0.021 4.329 4.350 0.000 0.000 0.260 302 T C 2.186 176.850 174.700 -0.060 0.000 1.039 302 T CA 0.596 62.704 62.100 0.013 0.000 1.141 302 T CB -0.136 68.831 68.868 0.165 0.000 0.869 302 T HN -0.046 nan 8.240 nan 0.000 0.437 303 V N 0.686 120.515 119.914 -0.142 0.000 2.719 303 V HA 0.177 4.297 4.120 0.000 0.000 0.252 303 V C 2.050 177.983 176.094 -0.268 0.000 1.065 303 V CA 0.839 62.963 62.300 -0.292 0.000 1.086 303 V CB -1.563 29.879 31.823 -0.635 0.000 0.700 303 V HN 0.732 nan 8.190 nan 0.000 0.467 304 G N 1.000 109.677 108.800 -0.204 0.000 2.611 304 G HA2 -0.397 3.563 3.960 0.000 0.000 0.301 304 G HA3 -0.397 3.563 3.960 0.000 0.000 0.301 304 G C 0.689 175.485 174.900 -0.173 0.000 1.233 304 G CA 0.658 45.666 45.100 -0.153 0.000 0.993 304 G HN 0.430 nan 8.290 nan 0.000 0.553 305 E N 0.788 120.905 120.200 -0.139 0.000 2.409 305 E HA -0.021 4.329 4.350 0.000 0.000 0.198 305 E C 2.557 179.064 176.600 -0.156 0.000 1.024 305 E CA 0.707 57.031 56.400 -0.127 0.000 0.861 305 E CB -0.046 29.599 29.700 -0.091 0.000 0.788 305 E HN 0.467 nan 8.360 nan 0.000 0.521 306 R N 0.264 120.644 120.500 -0.200 0.000 2.307 306 R HA 0.050 4.390 4.340 0.000 0.000 0.199 306 R C 0.155 176.242 176.300 -0.354 0.000 1.000 306 R CA 0.039 56.009 56.100 -0.217 0.000 1.023 306 R CB 0.098 30.286 30.300 -0.186 0.000 0.908 306 R HN 0.009 nan 8.270 nan 0.000 0.473 307 L N 2.061 123.034 121.223 -0.416 0.000 2.257 307 L HA 0.356 4.696 4.340 0.000 0.000 0.290 307 L C -2.407 174.261 176.870 -0.337 0.000 1.044 307 L CA -2.415 52.128 54.840 -0.494 0.000 0.810 307 L CB 1.034 42.762 42.059 -0.552 0.000 1.193 307 L HN -0.198 nan 8.230 nan 0.000 0.425 308 P HA 0.222 nan 4.420 nan 0.000 0.270 308 P C -0.982 176.097 177.300 -0.370 0.000 1.223 308 P CA -0.196 62.605 63.100 -0.499 0.000 0.785 308 P CB 0.695 31.769 31.700 -1.044 0.000 0.923 309 S N 0.752 116.290 115.700 -0.271 0.000 2.578 309 S HA 0.515 4.985 4.470 0.000 0.000 0.283 309 S C -0.407 174.149 174.600 -0.073 0.000 1.195 309 S CA -0.292 57.857 58.200 -0.085 0.000 1.050 309 S CB 0.081 63.280 63.200 -0.002 0.000 1.012 309 S HN 0.179 nan 8.310 nan 0.000 0.511 310 F N 2.008 122.094 119.950 0.226 0.000 2.394 310 F HA 0.350 4.877 4.527 0.000 0.000 0.340 310 F C 1.354 177.217 175.800 0.104 0.000 1.105 310 F CA -0.598 57.515 58.000 0.188 0.000 1.124 310 F CB 0.863 39.909 39.000 0.077 0.000 1.145 310 F HN 0.573 nan 8.300 nan 0.000 0.505 311 S N 2.642 118.500 115.700 0.264 0.000 2.608 311 S HA 0.263 4.733 4.470 0.000 0.000 0.261 311 S C -1.997 172.692 174.600 0.147 0.000 1.314 311 S CA -0.986 57.311 58.200 0.161 0.000 0.992 311 S CB 0.993 64.266 63.200 0.122 0.000 0.935 311 S HN 0.385 nan 8.310 nan 0.000 0.564 312 P HA -0.083 nan 4.420 nan 0.000 0.216 312 P C 1.452 178.781 177.300 0.048 0.000 1.150 312 P CA 1.288 64.425 63.100 0.061 0.000 0.837 312 P CB 0.023 31.748 31.700 0.042 0.000 0.786 313 E N 0.173 120.405 120.200 0.053 0.000 2.072 313 E HA -0.216 4.134 4.350 0.000 0.000 0.191 313 E C 1.771 178.400 176.600 0.048 0.000 0.985 313 E CA 1.137 57.561 56.400 0.040 0.000 0.801 313 E CB -0.220 29.505 29.700 0.041 0.000 0.750 313 E HN 0.254 nan 8.360 nan 0.000 0.452 314 E N 0.103 120.361 120.200 0.096 0.000 2.072 314 E HA -0.163 4.187 4.350 0.000 0.000 0.191 314 E C 2.139 178.751 176.600 0.019 0.000 0.985 314 E CA 1.079 57.555 56.400 0.128 0.000 0.801 314 E CB -0.124 29.746 29.700 0.284 0.000 0.750 314 E HN 0.126 nan 8.360 nan 0.000 0.452 315 S N 1.067 116.765 115.700 -0.004 0.000 2.359 315 S HA -0.258 4.212 4.470 0.000 0.000 0.224 315 S C 1.896 176.405 174.600 -0.151 0.000 1.035 315 S CA 1.915 60.004 58.200 -0.184 0.000 1.018 315 S CB -0.299 62.856 63.200 -0.075 0.000 0.876 315 S HN 0.234 nan 8.310 nan 0.000 0.448 316 N N 0.347 119.006 118.700 -0.068 0.000 2.166 316 N HA -0.063 4.677 4.740 0.000 0.000 0.186 316 N C 1.711 177.186 175.510 -0.058 0.000 1.019 316 N CA 1.310 54.326 53.050 -0.058 0.000 0.856 316 N CB -0.463 38.005 38.487 -0.031 0.000 0.993 316 N HN 0.403 nan 8.380 nan 0.000 0.426 317 L N -0.214 120.983 121.223 -0.043 0.000 2.056 317 L HA -0.015 4.325 4.340 0.000 0.000 0.207 317 L C 1.871 178.720 176.870 -0.036 0.000 1.078 317 L CA 1.296 56.119 54.840 -0.028 0.000 0.749 317 L CB -0.384 41.676 42.059 0.002 0.000 0.901 317 L HN 0.072 nan 8.230 nan 0.000 0.433 318 V N -0.847 119.016 119.914 -0.085 0.000 2.488 318 V HA -0.130 3.990 4.120 0.000 0.000 0.246 318 V C 1.385 177.444 176.094 -0.059 0.000 1.046 318 V CA 0.801 63.053 62.300 -0.080 0.000 1.053 318 V CB -0.684 30.982 31.823 -0.262 0.000 0.679 318 V HN 0.338 nan 8.190 nan 0.000 0.458 319 K N 0.878 121.207 120.400 -0.117 0.000 2.447 319 K HA 0.260 4.580 4.320 0.000 0.000 0.281 319 K C 1.050 177.625 176.600 -0.041 0.000 1.031 319 K CA 0.865 57.108 56.287 -0.074 0.000 1.019 319 K CB 0.142 32.581 32.500 -0.103 0.000 0.918 319 K HN 0.467 nan 8.250 nan 0.000 0.476 320 G N 2.751 111.551 108.800 -0.001 0.000 2.143 320 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 320 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 320 G C 0.098 174.908 174.900 -0.150 0.000 0.991 320 G CA 0.549 45.562 45.100 -0.146 0.000 0.689 320 G HN 0.777 nan 8.290 nan 0.000 0.522 321 S N -0.073 115.684 115.700 0.094 0.000 3.811 321 S HA 0.600 5.070 4.470 0.000 0.000 0.205 321 S C -0.018 174.785 174.600 0.338 0.000 1.445 321 S CA 0.210 58.499 58.200 0.149 0.000 1.097 321 S CB -0.695 62.613 63.200 0.180 0.000 1.350 321 S HN 1.754 nan 8.310 nan 0.000 0.471 322 Y N -2.683 117.672 120.300 0.092 0.000 2.565 322 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 322 Y C -0.544 175.401 175.900 0.074 0.000 1.150 322 Y CA -1.357 56.783 58.100 0.066 0.000 1.055 322 Y CB 0.201 38.691 38.460 0.050 0.000 1.337 322 Y HN 0.010 nan 8.280 nan 0.000 0.457 323 D N 1.982 122.480 120.400 0.163 0.000 2.301 323 D HA 0.122 4.762 4.640 0.000 0.000 0.206 323 D C -0.102 176.495 176.300 0.494 0.000 0.979 323 D CA 1.400 55.544 54.000 0.241 0.000 0.874 323 D CB 0.576 41.560 40.800 0.307 0.000 0.968 323 D HN 0.459 nan 8.370 nan 0.000 0.510 324 F N -1.107 119.111 119.950 0.447 0.000 2.779 324 F HA 0.533 5.060 4.527 0.000 0.000 0.316 324 F C -1.977 174.039 175.800 0.359 0.000 1.164 324 F CA -1.432 56.830 58.000 0.435 0.000 0.924 324 F CB 0.945 40.222 39.000 0.463 0.000 1.348 324 F HN -0.400 nan 8.300 nan 0.000 0.467 325 L N 1.731 123.160 121.223 0.343 0.000 2.341 325 L HA 0.716 5.056 4.340 0.000 0.000 0.278 325 L C 0.158 177.208 176.870 0.300 0.000 1.005 325 L CA -1.106 53.783 54.840 0.081 0.000 0.818 325 L CB 1.957 43.996 42.059 -0.032 0.000 1.259 325 L HN 1.029 nan 8.230 nan 0.000 0.418 326 G N 4.386 113.292 108.800 0.178 0.000 2.350 326 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 326 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 326 G C -0.544 174.370 174.900 0.024 0.000 1.094 326 G CA -0.368 44.857 45.100 0.209 0.000 0.953 326 G HN 0.392 nan 8.290 nan 0.000 0.420 327 L N 3.067 124.282 121.223 -0.014 0.000 2.280 327 L HA 0.325 4.665 4.340 0.000 0.000 0.287 327 L C -0.518 176.319 176.870 -0.054 0.000 1.023 327 L CA -1.118 53.663 54.840 -0.099 0.000 0.819 327 L CB 1.398 43.322 42.059 -0.225 0.000 1.212 327 L HN 0.357 nan 8.230 nan 0.000 0.420 328 N N 2.512 121.183 118.700 -0.048 0.000 2.498 328 N HA 0.389 5.129 4.740 0.000 0.000 0.287 328 N C -1.198 174.292 175.510 -0.033 0.000 1.097 328 N CA -0.159 52.843 53.050 -0.079 0.000 0.973 328 N CB 1.378 39.832 38.487 -0.055 0.000 1.153 328 N HN 0.394 nan 8.380 nan 0.000 0.472 329 Y N 1.449 121.570 120.300 -0.298 0.000 2.441 329 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 329 Y C -1.016 174.624 175.900 -0.435 0.000 1.061 329 Y CA -0.582 57.389 58.100 -0.215 0.000 1.032 329 Y CB 0.698 39.109 38.460 -0.082 0.000 1.266 329 Y HN 0.584 nan 8.280 nan 0.000 0.441 330 Y N 4.421 124.072 120.300 -1.082 0.000 2.736 330 Y HA 0.368 4.918 4.550 0.000 0.000 0.272 330 Y C -0.500 174.865 175.900 -0.891 0.000 1.118 330 Y CA 0.203 57.841 58.100 -0.770 0.000 1.248 330 Y CB 0.818 38.936 38.460 -0.570 0.000 1.437 330 Y HN 0.457 nan 8.280 nan 0.000 0.481 331 F N -2.743 116.732 119.950 -0.792 0.000 2.779 331 F HA 0.773 5.300 4.527 0.000 0.000 0.316 331 F C -1.068 174.680 175.800 -0.086 0.000 1.164 331 F CA -1.606 56.221 58.000 -0.289 0.000 0.924 331 F CB 1.055 39.888 39.000 -0.278 0.000 1.348 331 F HN -0.397 nan 8.300 nan 0.000 0.467 332 T N 0.666 115.511 114.554 0.485 0.000 2.893 332 T HA 0.609 4.959 4.350 0.000 0.000 0.291 332 T C -1.247 173.489 174.700 0.060 0.000 1.028 332 T CA -0.672 61.538 62.100 0.184 0.000 0.995 332 T CB 2.076 71.088 68.868 0.241 0.000 1.051 332 T HN 0.642 nan 8.240 nan 0.000 0.470 333 Q N 0.613 120.288 119.800 -0.209 0.000 2.413 333 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 333 Q C -1.394 174.467 176.000 -0.232 0.000 1.099 333 Q CA -0.919 54.740 55.803 -0.240 0.000 0.814 333 Q CB 1.999 30.670 28.738 -0.111 0.000 1.379 333 Q HN 0.568 nan 8.270 nan 0.000 0.436 334 Y N 0.392 120.646 120.300 -0.078 0.000 2.309 334 Y HA 0.523 5.073 4.550 0.000 0.000 0.327 334 Y C 0.120 176.021 175.900 0.001 0.000 1.172 334 Y CA -0.492 57.606 58.100 -0.003 0.000 1.280 334 Y CB 1.179 39.678 38.460 0.064 0.000 1.234 334 Y HN 0.592 nan 8.280 nan 0.000 0.512 335 A N 3.864 126.798 122.820 0.190 0.000 2.355 335 A HA 0.719 5.039 4.320 0.000 0.000 0.317 335 A C -0.931 176.677 177.584 0.040 0.000 1.094 335 A CA -0.745 51.318 52.037 0.043 0.000 0.764 335 A CB 1.116 20.090 19.000 -0.042 0.000 1.230 335 A HN 0.764 nan 8.150 nan 0.000 0.448 336 Q N 1.733 121.489 119.800 -0.075 0.000 2.484 336 Q HA 0.737 5.077 4.340 0.000 0.000 0.285 336 Q C -2.978 172.959 176.000 -0.106 0.000 1.097 336 Q CA -2.315 53.432 55.803 -0.095 0.000 0.802 336 Q CB 2.342 30.882 28.738 -0.330 0.000 1.444 336 Q HN 0.387 nan 8.270 nan 0.000 0.429 337 P HA 0.054 nan 4.420 nan 0.000 0.272 337 P C -0.876 176.358 177.300 -0.111 0.000 1.223 337 P CA 0.038 63.090 63.100 -0.079 0.000 0.784 337 P CB 1.019 32.684 31.700 -0.059 0.000 0.923 338 S N 0.575 116.210 115.700 -0.108 0.000 2.541 338 S HA 0.701 5.171 4.470 0.000 0.000 0.271 338 S C -3.110 171.436 174.600 -0.090 0.000 1.133 338 S CA -1.632 56.507 58.200 -0.103 0.000 0.876 338 S CB 0.869 64.005 63.200 -0.107 0.000 1.105 338 S HN 0.147 nan 8.310 nan 0.000 0.470 339 P HA 0.368 nan 4.420 nan 0.000 0.272 339 P C -0.976 176.298 177.300 -0.045 0.000 1.230 339 P CA -0.307 62.758 63.100 -0.058 0.000 0.788 339 P CB 0.189 31.861 31.700 -0.047 0.000 0.949 340 N N 1.710 120.391 118.700 -0.031 0.000 2.696 340 N HA 0.243 4.983 4.740 0.000 0.000 0.246 340 N C -2.510 173.012 175.510 0.020 0.000 1.057 340 N CA -2.257 50.802 53.050 0.014 0.000 0.867 340 N CB 0.385 38.867 38.487 -0.008 0.000 1.141 340 N HN 0.153 nan 8.380 nan 0.000 0.517 341 P HA 0.073 nan 4.420 nan 0.000 0.232 341 P C 1.124 178.381 177.300 -0.072 0.000 1.814 341 P CA -0.365 62.742 63.100 0.011 0.000 1.085 341 P CB 0.280 32.001 31.700 0.035 0.000 1.901 342 V N -0.184 119.553 119.914 -0.295 0.000 2.594 342 V HA -0.170 3.950 4.120 0.000 0.000 0.253 342 V C 1.512 177.385 176.094 -0.368 0.000 1.069 342 V CA 1.444 63.330 62.300 -0.690 0.000 1.082 342 V CB -1.284 30.251 31.823 -0.480 0.000 0.680 342 V HN 0.182 nan 8.190 nan 0.000 0.469 343 N N 0.695 119.287 118.700 -0.179 0.000 2.412 343 N HA 0.076 4.816 4.740 0.000 0.000 0.184 343 N C 1.044 176.524 175.510 -0.050 0.000 1.101 343 N CA 0.861 53.850 53.050 -0.100 0.000 0.881 343 N CB 0.149 38.594 38.487 -0.071 0.000 0.969 343 N HN 0.582 nan 8.380 nan 0.000 0.459 344 S N 0.533 116.220 115.700 -0.023 0.000 2.562 344 S HA 0.045 4.515 4.470 0.000 0.000 0.281 344 S C 1.675 176.297 174.600 0.036 0.000 1.333 344 S CA -0.207 58.003 58.200 0.016 0.000 1.052 344 S CB 0.721 63.947 63.200 0.043 0.000 0.884 344 S HN 0.447 nan 8.310 nan 0.000 0.506 345 T N 1.444 116.011 114.554 0.021 0.000 2.962 345 T HA -0.124 4.226 4.350 0.000 0.000 0.270 345 T C 1.067 175.786 174.700 0.032 0.000 1.088 345 T CA 1.238 63.351 62.100 0.022 0.000 1.127 345 T CB -0.579 68.294 68.868 0.008 0.000 0.883 345 T HN 0.745 nan 8.240 nan 0.000 0.493 346 N N 0.642 119.363 118.700 0.035 0.000 2.276 346 N HA -0.032 4.708 4.740 0.000 0.000 0.212 346 N C 0.197 175.729 175.510 0.036 0.000 1.127 346 N CA -0.505 52.557 53.050 0.021 0.000 0.834 346 N CB -1.041 37.449 38.487 0.004 0.000 1.014 346 N HN 0.626 nan 8.380 nan 0.000 0.491 347 H N 0.928 119.984 119.070 -0.024 0.000 2.928 347 H HA 0.086 4.642 4.556 0.000 0.000 0.338 347 H C -0.420 174.895 175.328 -0.023 0.000 1.047 347 H CA 0.828 56.862 56.048 -0.025 0.000 1.435 347 H CB 0.791 30.540 29.762 -0.023 0.000 1.428 347 H HN 0.362 nan 8.280 nan 0.000 0.590 348 T N 0.817 114.981 114.554 -0.650 0.000 2.924 348 T HA 0.539 4.889 4.350 0.000 0.000 0.291 348 T C 1.172 175.502 174.700 -0.617 0.000 1.045 348 T CA -0.422 61.404 62.100 -0.457 0.000 1.015 348 T CB 1.644 70.363 68.868 -0.249 0.000 1.103 348 T HN 0.598 nan 8.240 nan 0.000 0.496 349 A N 1.413 124.057 122.820 -0.293 0.000 1.986 349 A HA -0.052 4.268 4.320 0.000 0.000 0.220 349 A C 2.114 179.580 177.584 -0.197 0.000 1.171 349 A CA 1.857 53.776 52.037 -0.196 0.000 0.640 349 A CB -1.069 17.644 19.000 -0.479 0.000 0.811 349 A HN 0.821 nan 8.150 nan 0.000 0.451 350 M N -0.967 118.517 119.600 -0.194 0.000 2.374 350 M HA 0.016 4.496 4.480 0.000 0.000 0.264 350 M C 2.015 178.222 176.300 -0.156 0.000 1.067 350 M CA 1.214 56.454 55.300 -0.100 0.000 1.103 350 M CB -0.633 31.959 32.600 -0.014 0.000 1.402 350 M HN 0.363 nan 8.290 nan 0.000 0.444 351 M N -0.428 119.033 119.600 -0.232 0.000 2.476 351 M HA -0.141 4.339 4.480 0.000 0.000 0.262 351 M C 1.020 177.214 176.300 -0.177 0.000 1.079 351 M CA 0.816 55.999 55.300 -0.196 0.000 1.104 351 M CB -0.401 32.073 32.600 -0.209 0.000 1.409 351 M HN 0.156 nan 8.290 nan 0.000 0.467 352 D N 0.937 121.230 120.400 -0.179 0.000 2.218 352 D HA -0.080 4.560 4.640 0.000 0.000 0.204 352 D C 1.911 177.757 176.300 -0.756 0.000 0.976 352 D CA 1.196 55.067 54.000 -0.214 0.000 0.853 352 D CB 0.010 40.830 40.800 0.033 0.000 0.939 352 D HN 0.357 nan 8.370 nan 0.000 0.481 353 A N 0.320 122.487 122.820 -1.090 0.000 2.121 353 A HA 0.179 4.499 4.320 0.000 0.000 0.218 353 A C 1.810 179.037 177.584 -0.595 0.000 1.154 353 A CA 1.353 52.573 52.037 -1.361 0.000 0.679 353 A CB -0.483 18.021 19.000 -0.826 0.000 0.795 353 A HN 0.271 nan 8.150 nan 0.000 0.458 354 G N -2.083 106.495 108.800 -0.370 0.000 2.246 354 G HA2 0.180 4.140 3.960 0.000 0.000 0.273 354 G HA3 0.180 4.140 3.960 0.000 0.000 0.273 354 G C 0.110 174.902 174.900 -0.180 0.000 1.055 354 G CA 0.543 45.515 45.100 -0.213 0.000 0.851 354 G HN 1.786 nan 8.290 nan 0.000 0.500 355 A N -0.693 122.012 122.820 -0.192 0.000 2.515 355 A HA 0.856 5.176 4.320 0.000 0.000 0.298 355 A C -0.264 177.237 177.584 -0.138 0.000 1.059 355 A CA -0.090 51.849 52.037 -0.162 0.000 0.698 355 A CB 1.559 20.442 19.000 -0.194 0.000 1.289 355 A HN 0.798 nan 8.150 nan 0.000 0.404 356 K N 2.242 122.561 120.400 -0.136 0.000 2.182 356 K HA 0.739 5.059 4.320 0.000 0.000 0.262 356 K C -1.569 174.954 176.600 -0.129 0.000 0.957 356 K CA -0.485 55.724 56.287 -0.129 0.000 0.842 356 K CB 0.892 33.297 32.500 -0.157 0.000 1.099 356 K HN 0.661 nan 8.250 nan 0.000 0.438 357 L N 3.648 124.813 121.223 -0.096 0.000 2.322 357 L HA 0.510 4.851 4.340 0.000 0.000 0.281 357 L C -0.022 176.751 176.870 -0.162 0.000 1.014 357 L CA -0.692 54.090 54.840 -0.096 0.000 0.815 357 L CB 1.907 43.941 42.059 -0.043 0.000 1.247 357 L HN 0.900 nan 8.230 nan 0.000 0.421 358 T N -2.316 112.121 114.554 -0.194 0.000 2.812 358 T HA 0.465 4.815 4.350 0.000 0.000 0.294 358 T C -0.188 174.293 174.700 -0.365 0.000 1.159 358 T CA -0.485 61.495 62.100 -0.200 0.000 1.008 358 T CB 1.297 70.165 68.868 0.000 0.000 1.289 358 T HN 0.338 nan 8.240 nan 0.000 0.514 359 Y N -0.509 119.939 120.300 0.246 0.000 2.481 359 Y HA 0.560 5.110 4.550 0.000 0.000 0.247 359 Y C 0.333 176.382 175.900 0.249 0.000 1.151 359 Y CA -0.672 57.593 58.100 0.275 0.000 1.238 359 Y CB 0.360 39.064 38.460 0.406 0.000 1.179 359 Y HN 0.409 nan 8.280 nan 0.000 0.524 360 I N 1.294 121.960 120.570 0.160 0.000 2.509 360 I HA 0.253 4.423 4.170 0.000 0.000 0.293 360 I C -0.471 175.521 176.117 -0.209 0.000 1.020 360 I CA -1.181 59.948 61.300 -0.285 0.000 1.088 360 I CB 1.615 39.157 38.000 -0.763 0.000 1.267 360 I HN 0.044 nan 8.210 nan 0.000 0.430 361 N N 4.703 123.043 118.700 -0.601 0.000 2.476 361 N HA 0.353 5.093 4.740 0.000 0.000 0.287 361 N C 0.754 175.728 175.510 -0.893 0.000 1.262 361 N CA -0.354 52.099 53.050 -0.996 0.000 0.980 361 N CB 0.683 38.343 38.487 -1.378 0.000 1.163 361 N HN 0.615 nan 8.380 nan 0.000 0.592 362 A N -0.586 121.449 122.820 -1.308 0.000 2.015 362 A HA -0.027 4.293 4.320 0.000 0.000 0.219 362 A C 1.583 178.899 177.584 -0.447 0.000 1.163 362 A CA 1.216 52.639 52.037 -1.024 0.000 0.646 362 A CB -0.801 17.664 19.000 -0.891 0.000 0.806 362 A HN 0.652 nan 8.150 nan 0.000 0.448 363 S N -1.530 113.946 115.700 -0.373 0.000 2.605 363 S HA 0.390 4.860 4.470 0.000 0.000 0.217 363 S C 1.261 175.765 174.600 -0.160 0.000 0.958 363 S CA 0.633 58.706 58.200 -0.211 0.000 0.919 363 S CB 0.168 63.259 63.200 -0.181 0.000 0.780 363 S HN 1.529 nan 8.310 nan 0.000 0.507 364 G N 1.906 110.581 108.800 -0.209 0.000 2.157 364 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 364 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 364 G C -0.048 174.752 174.900 -0.168 0.000 0.982 364 G CA -0.152 44.841 45.100 -0.179 0.000 0.650 364 G HN 0.649 nan 8.290 nan 0.000 0.527 365 H N -0.020 118.901 119.070 -0.249 0.000 2.742 365 H HA 0.433 4.989 4.556 0.000 0.000 0.302 365 H C -0.365 174.869 175.328 -0.156 0.000 1.069 365 H CA -0.302 55.662 56.048 -0.139 0.000 1.446 365 H CB 0.299 30.007 29.762 -0.090 0.000 1.462 365 H HN 0.187 nan 8.280 nan 0.000 0.499 366 Y N 4.964 124.972 120.300 -0.486 0.000 2.319 366 Y HA -0.023 4.527 4.550 0.000 0.000 0.328 366 Y C 1.703 177.267 175.900 -0.560 0.000 1.133 366 Y CA 0.016 57.848 58.100 -0.447 0.000 1.265 366 Y CB 0.797 38.891 38.460 -0.609 0.000 1.218 366 Y HN 0.659 nan 8.280 nan 0.000 0.508 367 I N 1.281 121.882 120.570 0.051 0.000 2.454 367 I HA -0.054 4.116 4.170 0.000 0.000 0.254 367 I C 1.017 177.253 176.117 0.198 0.000 1.156 367 I CA 1.573 62.947 61.300 0.125 0.000 1.433 367 I CB -0.163 37.830 38.000 -0.012 0.000 1.082 367 I HN 0.796 nan 8.210 nan 0.000 0.432 368 G N -0.909 107.985 108.800 0.156 0.000 2.428 368 G HA2 0.290 4.250 3.960 0.000 0.000 0.305 368 G HA3 0.290 4.250 3.960 0.000 0.000 0.305 368 G C -3.054 171.891 174.900 0.075 0.000 1.260 368 G CA -0.745 44.433 45.100 0.130 0.000 0.853 368 G HN -0.184 nan 8.290 nan 0.000 0.480 369 P HA 0.391 nan 4.420 nan 0.000 0.272 369 P C -0.063 177.274 177.300 0.061 0.000 1.240 369 P CA -0.588 62.458 63.100 -0.090 0.000 0.791 369 P CB 0.572 32.141 31.700 -0.219 0.000 0.978 370 L N 1.908 123.224 121.223 0.155 0.000 2.499 370 L HA 0.071 4.411 4.340 0.000 0.000 0.273 370 L C 0.668 177.644 176.870 0.176 0.000 1.195 370 L CA 0.660 55.453 54.840 -0.078 0.000 0.882 370 L CB -0.593 41.412 42.059 -0.091 0.000 1.133 370 L HN 0.315 nan 8.230 nan 0.000 0.483 371 F N 2.934 122.817 119.950 -0.112 0.000 2.419 371 F HA 0.320 4.847 4.527 0.000 0.000 0.283 371 F C 0.616 176.319 175.800 -0.161 0.000 1.044 371 F CA 0.361 58.378 58.000 0.028 0.000 1.376 371 F CB 0.402 39.441 39.000 0.066 0.000 1.131 371 F HN 0.613 nan 8.300 nan 0.000 0.585 372 E N 1.281 121.323 120.200 -0.264 0.000 2.307 372 E HA 0.211 4.561 4.350 0.000 0.000 0.280 372 E C -1.592 174.852 176.600 -0.260 0.000 0.900 372 E CA -0.762 55.455 56.400 -0.306 0.000 0.790 372 E CB 1.457 31.038 29.700 -0.198 0.000 1.261 372 E HN -0.084 nan 8.360 nan 0.000 0.405 373 K N 2.778 123.050 120.400 -0.212 0.000 2.249 373 K HA 0.147 4.467 4.320 0.000 0.000 0.280 373 K C -0.877 175.666 176.600 -0.096 0.000 1.033 373 K CA -0.245 55.950 56.287 -0.154 0.000 0.946 373 K CB 1.022 33.452 32.500 -0.115 0.000 1.005 373 K HN 0.369 nan 8.250 nan 0.000 0.469 374 D N 4.287 124.652 120.400 -0.059 0.000 2.454 374 D HA 0.146 4.786 4.640 0.000 0.000 0.225 374 D C -0.071 176.229 176.300 -0.000 0.000 1.081 374 D CA -0.188 53.803 54.000 -0.016 0.000 0.864 374 D CB 0.794 41.601 40.800 0.011 0.000 1.040 374 D HN 0.541 nan 8.370 nan 0.000 0.517 375 K N 1.893 122.293 120.400 -0.001 0.000 2.283 375 K HA -0.060 4.260 4.320 0.000 0.000 0.202 375 K C 1.530 178.141 176.600 0.019 0.000 1.048 375 K CA 0.611 56.903 56.287 0.007 0.000 0.948 375 K CB 0.278 32.780 32.500 0.004 0.000 0.742 375 K HN 0.394 nan 8.250 nan 0.000 0.458 376 A N 1.170 124.006 122.820 0.026 0.000 1.930 376 A HA -0.094 4.226 4.320 0.000 0.000 0.215 376 A C 0.610 178.216 177.584 0.036 0.000 1.176 376 A CA 1.025 53.081 52.037 0.032 0.000 0.632 376 A CB 0.164 19.186 19.000 0.037 0.000 0.819 376 A HN 0.168 nan 8.150 nan 0.000 0.445 377 D N -1.702 118.723 120.400 0.041 0.000 2.386 377 D HA 0.400 5.040 4.640 0.000 0.000 0.247 377 D C 0.259 176.595 176.300 0.060 0.000 1.336 377 D CA -0.169 53.862 54.000 0.052 0.000 0.976 377 D CB 1.150 41.985 40.800 0.059 0.000 1.257 377 D HN -0.044 nan 8.370 nan 0.000 0.570 378 S N 0.889 116.624 115.700 0.059 0.000 2.447 378 S HA -0.127 4.343 4.470 0.000 0.000 0.233 378 S C 1.947 176.617 174.600 0.117 0.000 1.006 378 S CA 1.492 59.732 58.200 0.067 0.000 0.957 378 S CB -0.089 63.144 63.200 0.055 0.000 0.773 378 S HN 0.746 nan 8.310 nan 0.000 0.507 379 T N -0.428 114.203 114.554 0.128 0.000 3.113 379 T HA -0.017 4.333 4.350 0.000 0.000 0.263 379 T C 0.525 175.355 174.700 0.217 0.000 1.143 379 T CA 0.893 63.103 62.100 0.183 0.000 1.090 379 T CB -0.220 68.734 68.868 0.143 0.000 0.922 379 T HN 0.140 nan 8.240 nan 0.000 0.521 380 D N 0.990 121.491 120.400 0.169 0.000 2.363 380 D HA 0.191 4.831 4.640 0.000 0.000 0.214 380 D C 0.049 176.428 176.300 0.131 0.000 1.093 380 D CA -0.264 53.839 54.000 0.172 0.000 0.837 380 D CB -0.283 40.589 40.800 0.119 0.000 0.948 380 D HN 0.300 nan 8.370 nan 0.000 0.507 381 N N 0.786 119.547 118.700 0.101 0.000 2.345 381 N HA 0.028 4.768 4.740 0.000 0.000 0.243 381 N C 0.197 175.555 175.510 -0.253 0.000 1.246 381 N CA 0.408 53.404 53.050 -0.091 0.000 0.863 381 N CB 0.827 39.228 38.487 -0.143 0.000 1.096 381 N HN 0.137 nan 8.380 nan 0.000 0.446 382 I N 1.994 122.224 120.570 -0.565 0.000 2.437 382 I HA 0.268 4.438 4.170 0.000 0.000 0.298 382 I C -0.519 175.033 176.117 -0.941 0.000 0.984 382 I CA -0.609 60.071 61.300 -1.034 0.000 1.214 382 I CB 0.642 38.188 38.000 -0.758 0.000 1.365 382 I HN 0.316 nan 8.210 nan 0.000 0.469 383 Y N 4.231 124.163 120.300 -0.613 0.000 2.524 383 Y HA 0.453 5.003 4.550 0.000 0.000 0.344 383 Y C -0.147 175.827 175.900 0.124 0.000 1.012 383 Y CA -0.834 57.228 58.100 -0.063 0.000 1.068 383 Y CB 1.548 40.039 38.460 0.053 0.000 1.249 383 Y HN 0.445 nan 8.280 nan 0.000 0.468 384 Y N -0.528 120.007 120.300 0.392 0.000 2.618 384 Y HA 0.724 5.274 4.550 0.000 0.000 0.326 384 Y C -1.460 174.761 175.900 0.536 0.000 1.168 384 Y CA -2.069 56.312 58.100 0.468 0.000 1.269 384 Y CB 1.170 40.035 38.460 0.675 0.000 1.388 384 Y HN 0.529 nan 8.280 nan 0.000 0.528 385 Y N 1.864 122.533 120.300 0.614 0.000 2.347 385 Y HA 0.400 4.950 4.550 0.000 0.000 0.339 385 Y C -2.716 173.323 175.900 0.231 0.000 1.152 385 Y CA -3.057 55.246 58.100 0.337 0.000 1.321 385 Y CB 1.519 40.142 38.460 0.271 0.000 1.137 385 Y HN 0.375 nan 8.280 nan 0.000 0.486 386 P HA -0.172 nan 4.420 nan 0.000 0.216 386 P C 1.323 178.052 177.300 -0.952 0.000 1.150 386 P CA 1.663 64.372 63.100 -0.652 0.000 0.837 386 P CB 0.347 31.875 31.700 -0.287 0.000 0.786 387 K N -0.185 119.283 120.400 -1.553 0.000 2.360 387 K HA -0.075 4.245 4.320 0.000 0.000 0.201 387 K C 2.078 178.072 176.600 -1.009 0.000 1.046 387 K CA 1.288 56.426 56.287 -1.916 0.000 0.945 387 K CB -0.887 30.626 32.500 -1.645 0.000 0.750 387 K HN 0.074 nan 8.250 nan 0.000 0.464 388 G N 1.373 109.783 108.800 -0.650 0.000 2.432 388 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 388 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 388 G C 1.400 175.948 174.900 -0.587 0.000 1.135 388 G CA 0.658 45.684 45.100 -0.122 0.000 0.767 388 G HN 0.382 nan 8.290 nan 0.000 0.550 389 I N -1.038 119.077 120.570 -0.759 0.000 2.315 389 I HA -0.105 4.065 4.170 0.000 0.000 0.248 389 I C 2.374 178.301 176.117 -0.316 0.000 1.117 389 I CA 0.968 61.851 61.300 -0.695 0.000 1.404 389 I CB -0.035 37.758 38.000 -0.345 0.000 1.071 389 I HN 0.288 nan 8.210 nan 0.000 0.419 390 Y N 1.161 121.240 120.300 -0.369 0.000 2.145 390 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 390 Y C 2.690 178.391 175.900 -0.332 0.000 1.145 390 Y CA 2.043 60.001 58.100 -0.237 0.000 1.148 390 Y CB -0.534 37.828 38.460 -0.164 0.000 0.981 390 Y HN 0.127 nan 8.280 nan 0.000 0.507 391 S N -0.685 114.856 115.700 -0.265 0.000 2.368 391 S HA -0.179 4.291 4.470 0.000 0.000 0.225 391 S C 2.167 176.268 174.600 -0.832 0.000 1.030 391 S CA 1.343 59.112 58.200 -0.718 0.000 0.999 391 S CB -0.710 61.620 63.200 -1.451 0.000 0.844 391 S HN 0.323 nan 8.310 nan 0.000 0.459 392 V N 2.301 121.907 119.914 -0.514 0.000 2.261 392 V HA -0.184 3.936 4.120 0.000 0.000 0.246 392 V C 2.417 178.594 176.094 0.138 0.000 1.047 392 V CA 1.478 63.754 62.300 -0.041 0.000 1.015 392 V CB -0.556 31.297 31.823 0.051 0.000 0.642 392 V HN 0.444 nan 8.190 nan 0.000 0.446 393 M N -0.158 119.415 119.600 -0.045 0.000 2.117 393 M HA -0.168 4.312 4.480 0.000 0.000 0.262 393 M C 2.075 178.394 176.300 0.032 0.000 1.065 393 M CA 2.038 57.342 55.300 0.005 0.000 1.114 393 M CB -1.498 31.050 32.600 -0.086 0.000 1.361 393 M HN 0.493 nan 8.290 nan 0.000 0.408 394 D N -0.461 119.873 120.400 -0.110 0.000 2.104 394 D HA -0.240 4.400 4.640 0.000 0.000 0.194 394 D C 2.006 178.339 176.300 0.055 0.000 0.994 394 D CA 1.352 55.298 54.000 -0.091 0.000 0.830 394 D CB -0.216 40.480 40.800 -0.173 0.000 0.959 394 D HN 0.350 nan 8.370 nan 0.000 0.452 395 Y N -0.413 119.863 120.300 -0.041 0.000 2.145 395 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 395 Y C 1.863 177.801 175.900 0.063 0.000 1.145 395 Y CA 1.575 59.700 58.100 0.043 0.000 1.148 395 Y CB -0.554 38.011 38.460 0.175 0.000 0.981 395 Y HN -0.013 nan 8.280 nan 0.000 0.507 396 F N 0.718 120.775 119.950 0.178 0.000 2.134 396 F HA -0.190 4.337 4.527 0.000 0.000 0.299 396 F C 2.577 178.411 175.800 0.056 0.000 1.097 396 F CA 2.134 60.246 58.000 0.187 0.000 1.264 396 F CB -0.625 38.522 39.000 0.245 0.000 1.001 396 F HN -0.012 nan 8.300 nan 0.000 0.479 397 K N 0.157 120.667 120.400 0.183 0.000 2.032 397 K HA -0.203 4.117 4.320 0.000 0.000 0.209 397 K C 1.840 178.420 176.600 -0.035 0.000 1.048 397 K CA 1.871 58.209 56.287 0.085 0.000 0.927 397 K CB -0.117 32.414 32.500 0.051 0.000 0.712 397 K HN 0.139 nan 8.250 nan 0.000 0.441 398 N N 0.607 119.238 118.700 -0.116 0.000 2.250 398 N HA -0.116 4.624 4.740 0.000 0.000 0.181 398 N C 1.586 176.863 175.510 -0.388 0.000 1.017 398 N CA 1.133 54.066 53.050 -0.195 0.000 0.866 398 N CB -0.055 38.348 38.487 -0.140 0.000 0.985 398 N HN 0.153 nan 8.380 nan 0.000 0.429 399 K N -0.410 119.608 120.400 -0.637 0.000 2.242 399 K HA 0.093 4.413 4.320 0.000 0.000 0.200 399 K C -0.077 175.935 176.600 -0.980 0.000 1.050 399 K CA 0.764 56.457 56.287 -0.989 0.000 0.981 399 K CB 0.136 31.612 32.500 -1.707 0.000 0.795 399 K HN 0.069 nan 8.250 nan 0.000 0.477 400 Y N -0.238 119.832 120.300 -0.383 0.000 2.699 400 Y HA 0.252 4.802 4.550 0.000 0.000 0.282 400 Y C -1.081 174.886 175.900 0.110 0.000 1.058 400 Y CA -1.272 56.742 58.100 -0.143 0.000 1.194 400 Y CB -0.302 38.098 38.460 -0.100 0.000 1.193 400 Y HN 0.015 nan 8.280 nan 0.000 0.562 401 Y N -0.878 119.506 120.300 0.141 0.000 3.568 401 Y HA -0.329 4.221 4.550 0.000 0.000 0.220 401 Y C 0.711 176.711 175.900 0.167 0.000 1.319 401 Y CA 0.317 58.503 58.100 0.143 0.000 1.629 401 Y CB -2.205 36.356 38.460 0.169 0.000 1.515 401 Y HN 0.497 nan 8.280 nan 0.000 0.613 402 N N -0.866 117.963 118.700 0.214 0.000 2.671 402 N HA -0.132 4.608 4.740 0.000 0.000 0.261 402 N C -2.504 173.153 175.510 0.246 0.000 1.053 402 N CA 0.769 53.933 53.050 0.191 0.000 0.732 402 N CB 0.199 38.773 38.487 0.146 0.000 0.887 402 N HN 0.456 nan 8.380 nan 0.000 0.546 403 P HA 0.196 nan 4.420 nan 0.000 0.276 403 P C -0.084 177.373 177.300 0.262 0.000 1.244 403 P CA -0.779 62.533 63.100 0.354 0.000 0.801 403 P CB 0.764 32.702 31.700 0.397 0.000 1.006 404 L N 2.332 123.727 121.223 0.287 0.000 2.410 404 L HA 0.306 4.646 4.340 0.000 0.000 0.273 404 L C -0.433 176.581 176.870 0.239 0.000 1.152 404 L CA 0.200 55.171 54.840 0.219 0.000 0.855 404 L CB -0.675 41.554 42.059 0.284 0.000 1.129 404 L HN 0.221 nan 8.230 nan 0.000 0.463 405 I N 5.285 125.874 120.570 0.032 0.000 2.608 405 I HA 0.348 4.518 4.170 0.000 0.000 0.295 405 I C -1.291 174.649 176.117 -0.295 0.000 1.049 405 I CA -0.586 60.726 61.300 0.020 0.000 1.063 405 I CB 1.822 39.816 38.000 -0.011 0.000 1.248 405 I HN 0.463 nan 8.210 nan 0.000 0.424 406 Y N 4.195 124.527 120.300 0.053 0.000 2.376 406 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 406 Y C -0.123 175.725 175.900 -0.087 0.000 0.965 406 Y CA -0.957 57.072 58.100 -0.118 0.000 1.078 406 Y CB 1.961 40.274 38.460 -0.245 0.000 1.193 406 Y HN 0.110 nan 8.280 nan 0.000 0.452 407 V N 3.268 123.187 119.914 0.008 0.000 2.405 407 V HA 0.041 4.161 4.120 0.000 0.000 0.264 407 V C 0.728 176.745 176.094 -0.129 0.000 1.048 407 V CA 0.376 62.669 62.300 -0.011 0.000 0.966 407 V CB 0.316 32.207 31.823 0.113 0.000 1.015 407 V HN 1.046 nan 8.190 nan 0.000 0.477 408 T N 1.131 115.625 114.554 -0.100 0.000 3.060 408 T HA 0.314 4.664 4.350 0.000 0.000 0.249 408 T C 0.312 174.954 174.700 -0.097 0.000 1.079 408 T CA -0.031 61.998 62.100 -0.118 0.000 1.013 408 T CB 0.180 69.030 68.868 -0.030 0.000 0.975 408 T HN 0.680 nan 8.240 nan 0.000 0.518 409 E N 0.748 120.858 120.200 -0.149 0.000 2.378 409 E HA 0.420 4.770 4.350 0.000 0.000 0.283 409 E C -1.572 174.811 176.600 -0.362 0.000 0.979 409 E CA -0.793 55.521 56.400 -0.144 0.000 0.795 409 E CB 1.798 31.433 29.700 -0.107 0.000 1.221 409 E HN 0.204 nan 8.360 nan 0.000 0.428 410 N N 1.454 119.961 118.700 -0.321 0.000 2.718 410 N HA 0.481 5.221 4.740 0.000 0.000 0.260 410 N C -1.382 174.165 175.510 0.062 0.000 1.089 410 N CA -0.137 52.727 53.050 -0.310 0.000 1.021 410 N CB 1.932 40.389 38.487 -0.051 0.000 1.618 410 N HN 0.667 nan 8.380 nan 0.000 0.554 411 G N 1.878 110.813 108.800 0.225 0.000 2.342 411 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 411 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 411 G C -2.081 172.880 174.900 0.102 0.000 1.313 411 G CA -0.584 44.703 45.100 0.312 0.000 0.830 411 G HN 0.548 nan 8.290 nan 0.000 0.506 412 I N 0.111 120.651 120.570 -0.051 0.000 2.827 412 I HA 0.638 4.808 4.170 0.000 0.000 0.298 412 I C 0.112 175.785 176.117 -0.739 0.000 1.235 412 I CA -0.766 60.201 61.300 -0.555 0.000 1.021 412 I CB 2.282 39.721 38.000 -0.936 0.000 1.259 412 I HN 0.907 nan 8.210 nan 0.000 0.427 413 S N 3.417 118.342 115.700 -1.292 0.000 2.672 413 S HA 0.802 5.272 4.470 0.000 0.000 0.276 413 S C -0.297 173.920 174.600 -0.638 0.000 1.207 413 S CA -0.120 57.302 58.200 -1.297 0.000 1.002 413 S CB 1.631 63.996 63.200 -1.392 0.000 0.998 413 S HN 0.736 nan 8.310 nan 0.000 0.542 414 T N -1.604 112.693 114.554 -0.428 0.000 2.916 414 T HA 0.702 5.052 4.350 0.000 0.000 0.292 414 T C -3.351 171.247 174.700 -0.171 0.000 1.055 414 T CA -2.292 59.668 62.100 -0.234 0.000 1.009 414 T CB 1.124 69.909 68.868 -0.137 0.000 1.118 414 T HN 0.424 nan 8.240 nan 0.000 0.497 415 P HA 0.254 nan 4.420 nan 0.000 0.271 415 P C 1.115 178.417 177.300 0.003 0.000 1.216 415 P CA -0.180 62.884 63.100 -0.059 0.000 0.776 415 P CB 0.357 32.032 31.700 -0.041 0.000 0.881 416 G N 1.876 110.696 108.800 0.034 0.000 2.509 416 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 416 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 416 G C 0.877 175.832 174.900 0.091 0.000 1.124 416 G CA 0.294 45.456 45.100 0.103 0.000 0.776 416 G HN 0.372 nan 8.290 nan 0.000 0.547 417 D N 0.550 120.982 120.400 0.054 0.000 2.312 417 D HA 0.017 4.657 4.640 0.000 0.000 0.211 417 D C 1.166 177.494 176.300 0.046 0.000 0.964 417 D CA 0.291 54.319 54.000 0.047 0.000 0.877 417 D CB 0.144 40.961 40.800 0.028 0.000 0.924 417 D HN 0.429 nan 8.370 nan 0.000 0.515 418 E N 1.239 121.466 120.200 0.045 0.000 2.404 418 E HA 0.048 4.398 4.350 0.000 0.000 0.261 418 E C 0.493 177.126 176.600 0.055 0.000 1.074 418 E CA -0.381 56.042 56.400 0.038 0.000 0.917 418 E CB 0.524 30.242 29.700 0.029 0.000 0.965 418 E HN 0.217 nan 8.360 nan 0.000 0.433 419 N N 1.229 119.947 118.700 0.030 0.000 2.364 419 N HA 0.003 4.743 4.740 0.000 0.000 0.264 419 N C 0.690 176.194 175.510 -0.011 0.000 1.263 419 N CA -0.307 52.757 53.050 0.023 0.000 0.959 419 N CB 0.534 39.023 38.487 0.003 0.000 1.204 419 N HN 0.413 nan 8.380 nan 0.000 0.550 420 R N -0.392 120.070 120.500 -0.062 0.000 2.081 420 R HA -0.108 4.232 4.340 0.000 0.000 0.235 420 R C 0.890 177.005 176.300 -0.307 0.000 1.131 420 R CA 1.427 57.359 56.100 -0.280 0.000 0.960 420 R CB -0.291 29.814 30.300 -0.326 0.000 0.856 420 R HN 0.568 nan 8.270 nan 0.000 0.436 421 N N 0.730 119.323 118.700 -0.178 0.000 2.120 421 N HA -0.168 4.572 4.740 0.000 0.000 0.188 421 N C 1.722 177.166 175.510 -0.110 0.000 1.024 421 N CA 1.488 54.452 53.050 -0.143 0.000 0.852 421 N CB -0.219 38.219 38.487 -0.081 0.000 1.003 421 N HN 0.407 nan 8.380 nan 0.000 0.424 422 Q N -0.012 119.746 119.800 -0.069 0.000 2.084 422 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 422 Q C 2.042 178.010 176.000 -0.054 0.000 0.978 422 Q CA 1.330 57.111 55.803 -0.037 0.000 0.844 422 Q CB -0.069 28.663 28.738 -0.010 0.000 0.898 422 Q HN 0.254 nan 8.270 nan 0.000 0.426 423 S N 0.296 115.960 115.700 -0.060 0.000 2.382 423 S HA -0.092 4.378 4.470 0.000 0.000 0.228 423 S C 1.808 176.360 174.600 -0.081 0.000 1.027 423 S CA 0.999 59.186 58.200 -0.023 0.000 0.991 423 S CB -0.029 63.231 63.200 0.101 0.000 0.823 423 S HN 0.320 nan 8.310 nan 0.000 0.469 424 M N 0.622 120.109 119.600 -0.189 0.000 2.419 424 M HA 0.160 4.640 4.480 0.000 0.000 0.264 424 M C 0.581 176.763 176.300 -0.197 0.000 1.082 424 M CA 0.831 56.016 55.300 -0.192 0.000 1.119 424 M CB -0.936 31.519 32.600 -0.242 0.000 1.398 424 M HN 0.222 nan 8.290 nan 0.000 0.453 425 L N 2.680 123.785 121.223 -0.197 0.000 2.648 425 L HA 0.040 4.380 4.340 0.000 0.000 0.238 425 L C 0.112 176.772 176.870 -0.351 0.000 1.316 425 L CA -0.446 54.202 54.840 -0.320 0.000 1.241 425 L CB -0.645 41.353 42.059 -0.101 0.000 1.499 425 L HN 0.182 nan 8.230 nan 0.000 0.411 426 D N -1.320 118.876 120.400 -0.341 0.000 3.057 426 D HA -0.059 4.581 4.640 0.000 0.000 0.246 426 D C 0.878 177.082 176.300 -0.159 0.000 1.238 426 D CA -0.464 53.430 54.000 -0.178 0.000 0.949 426 D CB 0.100 40.837 40.800 -0.104 0.000 1.086 426 D HN 0.252 nan 8.370 nan 0.000 0.487 427 Y N 0.783 121.085 120.300 0.003 0.000 2.333 427 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 427 Y C 2.799 178.703 175.900 0.007 0.000 1.144 427 Y CA 1.536 59.635 58.100 -0.001 0.000 1.228 427 Y CB -0.740 37.727 38.460 0.013 0.000 0.985 427 Y HN 0.300 nan 8.280 nan 0.000 0.542 428 T N -1.613 113.038 114.554 0.163 0.000 2.833 428 T HA -0.221 4.129 4.350 0.000 0.000 0.269 428 T C 1.930 176.685 174.700 0.092 0.000 1.054 428 T CA 1.362 63.550 62.100 0.146 0.000 1.135 428 T CB -0.274 68.658 68.868 0.108 0.000 0.869 428 T HN 0.352 nan 8.240 nan 0.000 0.466 429 R N 0.743 121.252 120.500 0.015 0.000 2.073 429 R HA 0.154 4.494 4.340 0.000 0.000 0.229 429 R C 2.463 178.736 176.300 -0.046 0.000 1.120 429 R CA 0.933 57.027 56.100 -0.010 0.000 0.967 429 R CB -0.426 29.853 30.300 -0.034 0.000 0.862 429 R HN 0.444 nan 8.270 nan 0.000 0.436 430 I N 1.322 121.818 120.570 -0.123 0.000 2.163 430 I HA -0.319 3.851 4.170 0.000 0.000 0.243 430 I C 1.624 177.485 176.117 -0.426 0.000 1.085 430 I CA 1.498 62.547 61.300 -0.419 0.000 1.347 430 I CB -0.385 37.380 38.000 -0.393 0.000 1.044 430 I HN 0.224 nan 8.210 nan 0.000 0.408 431 D N -0.045 120.263 120.400 -0.154 0.000 2.123 431 D HA -0.240 4.400 4.640 0.000 0.000 0.196 431 D C 1.925 178.066 176.300 -0.265 0.000 0.992 431 D CA 1.403 55.318 54.000 -0.142 0.000 0.833 431 D CB -0.424 40.482 40.800 0.176 0.000 0.954 431 D HN 0.375 nan 8.370 nan 0.000 0.455 432 Y N 1.200 121.383 120.300 -0.195 0.000 2.114 432 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 432 Y C 2.212 178.064 175.900 -0.080 0.000 1.143 432 Y CA 1.422 59.381 58.100 -0.235 0.000 1.135 432 Y CB -0.360 37.906 38.460 -0.324 0.000 0.980 432 Y HN -0.087 nan 8.280 nan 0.000 0.499 433 L N -0.304 120.934 121.223 0.026 0.000 2.027 433 L HA -0.242 4.098 4.340 0.000 0.000 0.206 433 L C 2.890 179.687 176.870 -0.121 0.000 1.074 433 L CA 1.403 56.255 54.840 0.021 0.000 0.745 433 L CB -1.080 41.017 42.059 0.063 0.000 0.898 433 L HN 0.571 nan 8.230 nan 0.000 0.433 434 c N -1.401 116.996 118.600 -0.339 0.000 2.440 434 c HA -0.069 4.501 4.570 0.000 0.000 0.278 434 c C 3.184 177.184 174.090 -0.150 0.000 1.295 434 c CA 0.323 56.520 56.329 -0.221 0.000 1.738 434 c CB -1.218 41.085 42.510 -0.345 0.000 1.987 434 c HN 0.609 nan 8.230 nan 0.000 0.492 435 S N 0.688 116.207 115.700 -0.302 0.000 2.383 435 S HA -0.204 4.266 4.470 0.000 0.000 0.227 435 S C 1.559 176.058 174.600 -0.169 0.000 1.026 435 S CA 1.709 59.721 58.200 -0.313 0.000 0.981 435 S CB -1.070 61.682 63.200 -0.745 0.000 0.818 435 S HN 0.785 nan 8.310 nan 0.000 0.472 436 H N 1.429 120.403 119.070 -0.160 0.000 2.363 436 H HA 0.256 4.812 4.556 0.000 0.000 0.301 436 H C 2.005 177.353 175.328 0.033 0.000 1.074 436 H CA 1.512 57.536 56.048 -0.040 0.000 1.354 436 H CB -0.350 29.334 29.762 -0.129 0.000 1.397 436 H HN 0.251 nan 8.280 nan 0.000 0.516 437 L N -0.719 120.536 121.223 0.054 0.000 2.083 437 L HA -0.226 4.114 4.340 0.000 0.000 0.209 437 L C 2.625 179.610 176.870 0.192 0.000 1.083 437 L CA 0.842 55.727 54.840 0.074 0.000 0.752 437 L CB -0.357 41.661 42.059 -0.068 0.000 0.899 437 L HN 0.464 nan 8.230 nan 0.000 0.433 438 c N -0.246 118.404 118.600 0.082 0.000 2.432 438 c HA -0.217 4.353 4.570 0.000 0.000 0.277 438 c C 2.705 176.745 174.090 -0.082 0.000 1.249 438 c CA 0.675 56.986 56.329 -0.029 0.000 1.725 438 c CB -0.830 41.595 42.510 -0.140 0.000 2.028 438 c HN 0.467 nan 8.230 nan 0.000 0.477 439 F N 0.284 120.228 119.950 -0.010 0.000 2.234 439 F HA 0.005 4.532 4.527 0.000 0.000 0.299 439 F C 2.011 177.854 175.800 0.071 0.000 1.087 439 F CA 1.257 59.269 58.000 0.021 0.000 1.340 439 F CB -0.662 38.302 39.000 -0.060 0.000 1.031 439 F HN 0.178 nan 8.300 nan 0.000 0.500 440 L N 0.501 121.867 121.223 0.239 0.000 2.056 440 L HA -0.213 4.127 4.340 0.000 0.000 0.207 440 L C 2.144 179.071 176.870 0.095 0.000 1.078 440 L CA 1.766 56.727 54.840 0.202 0.000 0.749 440 L CB -1.107 41.126 42.059 0.290 0.000 0.901 440 L HN 0.082 nan 8.230 nan 0.000 0.433 441 N N -0.129 118.541 118.700 -0.050 0.000 2.104 441 N HA -0.277 4.463 4.740 0.000 0.000 0.190 441 N C 1.968 177.350 175.510 -0.213 0.000 1.024 441 N CA 1.856 54.631 53.050 -0.458 0.000 0.853 441 N CB -0.207 37.825 38.487 -0.759 0.000 1.008 441 N HN 0.384 nan 8.380 nan 0.000 0.424 442 K N -0.273 120.086 120.400 -0.068 0.000 2.026 442 K HA -0.086 4.234 4.320 0.000 0.000 0.208 442 K C 1.837 178.502 176.600 0.108 0.000 1.048 442 K CA 1.180 57.494 56.287 0.046 0.000 0.929 442 K CB -0.402 32.159 32.500 0.102 0.000 0.713 442 K HN 0.116 nan 8.250 nan 0.000 0.439 443 V N 1.266 121.206 119.914 0.043 0.000 2.548 443 V HA -0.173 3.947 4.120 0.000 0.000 0.249 443 V C 2.013 177.997 176.094 -0.184 0.000 1.055 443 V CA 1.346 63.442 62.300 -0.340 0.000 1.065 443 V CB -0.181 31.267 31.823 -0.624 0.000 0.681 443 V HN 0.317 nan 8.190 nan 0.000 0.462 444 I N -0.336 120.180 120.570 -0.090 0.000 2.179 444 I HA -0.267 3.903 4.170 0.000 0.000 0.242 444 I C 2.564 178.646 176.117 -0.057 0.000 1.088 444 I CA 1.870 63.139 61.300 -0.052 0.000 1.357 444 I CB -0.411 37.575 38.000 -0.022 0.000 1.051 444 I HN 0.241 nan 8.210 nan 0.000 0.409 445 K N 0.412 120.767 120.400 -0.074 0.000 2.062 445 K HA -0.140 4.180 4.320 0.000 0.000 0.205 445 K C 1.997 178.584 176.600 -0.022 0.000 1.051 445 K CA 1.320 57.575 56.287 -0.054 0.000 0.941 445 K CB -0.047 32.408 32.500 -0.075 0.000 0.719 445 K HN 0.380 nan 8.250 nan 0.000 0.440 446 E N 0.090 120.288 120.200 -0.003 0.000 2.170 446 E HA -0.039 4.311 4.350 0.000 0.000 0.191 446 E C 1.433 178.037 176.600 0.007 0.000 0.981 446 E CA 0.635 57.055 56.400 0.034 0.000 0.830 446 E CB 0.382 30.164 29.700 0.136 0.000 0.775 446 E HN 0.036 nan 8.360 nan 0.000 0.470 447 K N 0.337 120.704 120.400 -0.054 0.000 2.373 447 K HA 0.030 4.350 4.320 0.000 0.000 0.200 447 K C -0.162 176.412 176.600 -0.043 0.000 1.054 447 K CA 0.161 56.408 56.287 -0.066 0.000 1.065 447 K CB 0.728 33.131 32.500 -0.161 0.000 0.886 447 K HN -0.056 nan 8.250 nan 0.000 0.546 448 D N 1.237 121.618 120.400 -0.033 0.000 2.800 448 D HA -0.134 4.506 4.640 0.000 0.000 0.232 448 D C -0.307 175.995 176.300 0.003 0.000 1.137 448 D CA 0.585 54.582 54.000 -0.006 0.000 0.718 448 D CB -1.424 39.381 40.800 0.008 0.000 1.084 448 D HN 0.089 nan 8.370 nan 0.000 0.432 449 V N -1.454 118.451 119.914 -0.016 0.000 2.655 449 V HA 0.280 4.400 4.120 0.000 0.000 0.300 449 V C 1.029 177.145 176.094 0.036 0.000 1.044 449 V CA -0.466 61.839 62.300 0.009 0.000 1.095 449 V CB 1.488 33.300 31.823 -0.017 0.000 0.952 449 V HN 0.252 nan 8.190 nan 0.000 0.485 450 N N 4.048 122.779 118.700 0.051 0.000 3.245 450 N HA 0.196 4.936 4.740 0.000 0.000 0.296 450 N C -0.601 174.906 175.510 -0.005 0.000 1.254 450 N CA -0.088 52.988 53.050 0.043 0.000 1.190 450 N CB -0.319 38.206 38.487 0.063 0.000 1.460 450 N HN 0.691 nan 8.380 nan 0.000 0.538 451 V N 2.710 122.636 119.914 0.020 0.000 2.407 451 V HA 0.255 4.375 4.120 0.000 0.000 0.278 451 V C 1.061 177.105 176.094 -0.083 0.000 1.037 451 V CA -0.315 61.967 62.300 -0.030 0.000 0.900 451 V CB 1.583 33.492 31.823 0.144 0.000 0.983 451 V HN 0.385 nan 8.190 nan 0.000 0.459 452 K N 2.811 122.839 120.400 -0.620 0.000 2.438 452 K HA 0.455 4.775 4.320 0.000 0.000 0.206 452 K C 0.491 176.288 176.600 -1.338 0.000 1.081 452 K CA 0.164 55.974 56.287 -0.795 0.000 1.053 452 K CB 1.491 33.633 32.500 -0.598 0.000 0.908 452 K HN 0.875 nan 8.250 nan 0.000 0.556 453 G N 0.505 108.458 108.800 -1.412 0.000 2.523 453 G HA2 0.334 4.294 3.960 0.000 0.000 0.291 453 G HA3 0.334 4.294 3.960 0.000 0.000 0.291 453 G C -2.476 172.121 174.900 -0.505 0.000 1.450 453 G CA -0.594 43.756 45.100 -1.250 0.000 0.790 453 G HN 0.051 nan 8.290 nan 0.000 0.496 454 Y N 0.212 120.272 120.300 -0.400 0.000 2.401 454 Y HA 0.697 5.247 4.550 0.000 0.000 0.330 454 Y C -1.524 174.387 175.900 0.018 0.000 1.071 454 Y CA -1.033 57.047 58.100 -0.034 0.000 1.049 454 Y CB 1.638 40.251 38.460 0.255 0.000 1.239 454 Y HN 0.498 nan 8.280 nan 0.000 0.437 455 L N 6.602 127.538 121.223 -0.477 0.000 2.342 455 L HA 0.789 5.129 4.340 0.000 0.000 0.276 455 L C -0.085 176.507 176.870 -0.464 0.000 0.997 455 L CA -1.077 53.573 54.840 -0.317 0.000 0.838 455 L CB 1.656 43.559 42.059 -0.261 0.000 1.224 455 L HN 0.821 nan 8.230 nan 0.000 0.416 456 A N 3.641 126.269 122.820 -0.320 0.000 2.388 456 A HA 0.215 4.535 4.320 0.000 0.000 0.257 456 A C -0.797 176.792 177.584 0.007 0.000 1.095 456 A CA -0.334 51.572 52.037 -0.217 0.000 0.791 456 A CB 0.560 19.480 19.000 -0.133 0.000 1.029 456 A HN 0.825 nan 8.150 nan 0.000 0.489 457 W N 2.275 123.529 121.300 -0.077 0.000 2.338 457 W HA 0.539 5.199 4.660 0.000 0.000 0.307 457 W C -0.334 176.241 176.519 0.093 0.000 1.167 457 W CA -0.132 57.216 57.345 0.004 0.000 1.208 457 W CB 1.343 30.817 29.460 0.024 0.000 1.228 457 W HN 0.885 nan 8.180 nan 0.000 0.499 458 A N 5.676 128.290 122.820 -0.343 0.000 2.430 458 A HA 0.364 4.684 4.320 0.000 0.000 0.300 458 A C 0.332 177.721 177.584 -0.325 0.000 1.124 458 A CA -0.723 50.837 52.037 -0.795 0.000 0.766 458 A CB 1.719 19.902 19.000 -1.362 0.000 1.328 458 A HN 0.880 nan 8.150 nan 0.000 0.424 459 L N 0.782 121.850 121.223 -0.258 0.000 1.990 459 L HA 0.094 4.434 4.340 0.000 0.000 0.213 459 L C 0.956 177.769 176.870 -0.095 0.000 1.072 459 L CA 2.187 56.969 54.840 -0.098 0.000 0.755 459 L CB -0.096 41.937 42.059 -0.044 0.000 0.889 459 L HN 0.888 nan 8.230 nan 0.000 0.432 460 G N -1.904 106.822 108.800 -0.122 0.000 2.695 460 G HA2 0.300 4.260 3.960 0.000 0.000 0.290 460 G HA3 0.300 4.260 3.960 0.000 0.000 0.290 460 G C -1.783 173.091 174.900 -0.043 0.000 1.410 460 G CA -0.684 44.370 45.100 -0.076 0.000 0.844 460 G HN -0.007 nan 8.290 nan 0.000 0.478 461 D N 0.550 120.942 120.400 -0.013 0.000 2.449 461 D HA 0.285 4.925 4.640 0.000 0.000 0.236 461 D C 0.358 176.864 176.300 0.344 0.000 1.149 461 D CA 0.722 54.807 54.000 0.141 0.000 0.878 461 D CB 1.106 41.937 40.800 0.052 0.000 1.198 461 D HN 0.569 nan 8.370 nan 0.000 0.446 462 N N -0.372 118.598 118.700 0.449 0.000 3.277 462 N HA 0.116 4.856 4.740 0.000 0.000 0.278 462 N C -1.571 174.014 175.510 0.124 0.000 1.544 462 N CA -0.871 52.407 53.050 0.379 0.000 0.869 462 N CB 0.156 38.715 38.487 0.121 0.000 1.584 462 N HN 0.311 nan 8.380 nan 0.000 0.564 463 Y N 0.569 120.744 120.300 -0.207 0.000 2.402 463 Y HA 0.372 4.922 4.550 0.000 0.000 0.333 463 Y C -0.010 175.607 175.900 -0.473 0.000 1.076 463 Y CA -0.219 57.434 58.100 -0.745 0.000 1.299 463 Y CB 0.610 38.684 38.460 -0.642 0.000 1.197 463 Y HN 0.681 nan 8.280 nan 0.000 0.517 464 E N 5.930 125.430 120.200 -1.166 0.000 2.146 464 E HA 0.259 4.609 4.350 0.000 0.000 0.282 464 E C -1.363 174.583 176.600 -1.090 0.000 0.989 464 E CA -0.535 55.400 56.400 -0.775 0.000 0.799 464 E CB 0.109 29.669 29.700 -0.233 0.000 1.088 464 E HN 0.486 nan 8.360 nan 0.000 0.397 465 F N 4.539 124.150 119.950 -0.565 0.000 2.623 465 F HA -0.054 4.473 4.527 0.000 0.000 0.386 465 F C 1.383 177.145 175.800 -0.062 0.000 1.068 465 F CA 1.574 59.408 58.000 -0.277 0.000 1.265 465 F CB -0.151 38.740 39.000 -0.182 0.000 1.026 465 F HN 0.804 nan 8.300 nan 0.000 0.568 466 N N -0.752 118.194 118.700 0.409 0.000 2.961 466 N HA -0.249 4.491 4.740 0.000 0.000 0.223 466 N C 0.499 176.110 175.510 0.170 0.000 0.866 466 N CA 1.411 54.676 53.050 0.360 0.000 1.030 466 N CB -0.616 38.058 38.487 0.311 0.000 1.037 466 N HN 0.454 nan 8.380 nan 0.000 0.608 467 K N 0.373 120.766 120.400 -0.011 0.000 2.438 467 K HA 0.349 4.669 4.320 0.000 0.000 0.206 467 K C 1.431 177.947 176.600 -0.140 0.000 1.081 467 K CA 0.707 56.968 56.287 -0.045 0.000 1.053 467 K CB 0.674 33.146 32.500 -0.047 0.000 0.908 467 K HN 0.370 nan 8.250 nan 0.000 0.556 468 G N 1.965 110.600 108.800 -0.275 0.000 2.611 468 G HA2 -0.341 3.619 3.960 0.000 0.000 0.301 468 G HA3 -0.341 3.619 3.960 0.000 0.000 0.301 468 G C 0.244 174.703 174.900 -0.735 0.000 1.233 468 G CA 0.366 45.278 45.100 -0.313 0.000 0.993 468 G HN 0.225 nan 8.290 nan 0.000 0.553 469 F N 1.953 121.827 119.950 -0.127 0.000 2.684 469 F HA 0.341 4.868 4.527 0.000 0.000 0.298 469 F C 2.411 178.173 175.800 -0.063 0.000 1.120 469 F CA 0.855 58.727 58.000 -0.214 0.000 1.332 469 F CB 0.609 39.266 39.000 -0.572 0.000 0.986 469 F HN 0.557 nan 8.300 nan 0.000 0.524 470 T N -2.227 112.348 114.554 0.034 0.000 3.113 470 T HA 0.192 4.542 4.350 0.000 0.000 0.256 470 T C 0.509 175.223 174.700 0.024 0.000 1.131 470 T CA 0.579 62.708 62.100 0.048 0.000 1.074 470 T CB -0.674 68.213 68.868 0.031 0.000 0.944 470 T HN 0.040 nan 8.240 nan 0.000 0.516 471 V N -2.249 117.669 119.914 0.006 0.000 3.078 471 V HA 0.768 4.888 4.120 0.000 0.000 0.311 471 V C -1.198 174.913 176.094 0.028 0.000 1.138 471 V CA -1.777 60.498 62.300 -0.042 0.000 1.007 471 V CB 2.170 33.912 31.823 -0.135 0.000 1.045 471 V HN 0.146 nan 8.190 nan 0.000 0.432 472 R N 1.635 122.112 120.500 -0.038 0.000 2.534 472 R HA 0.622 4.962 4.340 0.000 0.000 0.301 472 R C -0.978 175.270 176.300 -0.086 0.000 0.961 472 R CA -0.431 55.700 56.100 0.051 0.000 0.871 472 R CB 2.110 32.454 30.300 0.073 0.000 1.170 472 R HN 0.826 nan 8.270 nan 0.000 0.446 473 F N -0.092 119.880 119.950 0.037 0.000 2.706 473 F HA 0.254 4.781 4.527 0.000 0.000 0.308 473 F C 1.490 177.268 175.800 -0.037 0.000 1.095 473 F CA -0.329 57.690 58.000 0.032 0.000 1.244 473 F CB 1.054 40.167 39.000 0.188 0.000 1.063 473 F HN 0.647 nan 8.300 nan 0.000 0.582 474 G N 0.237 109.100 108.800 0.105 0.000 2.527 474 G HA2 0.289 4.249 3.960 0.000 0.000 0.248 474 G HA3 0.289 4.249 3.960 0.000 0.000 0.248 474 G C 0.490 175.403 174.900 0.022 0.000 1.231 474 G CA -0.316 44.794 45.100 0.015 0.000 0.838 474 G HN 0.101 nan 8.290 nan 0.000 0.570 475 L N 0.933 122.161 121.223 0.009 0.000 2.492 475 L HA 0.166 4.506 4.340 0.000 0.000 0.223 475 L C 1.704 178.596 176.870 0.037 0.000 1.132 475 L CA 0.814 55.677 54.840 0.039 0.000 0.850 475 L CB -0.286 41.810 42.059 0.063 0.000 0.966 475 L HN 0.574 nan 8.230 nan 0.000 0.454 476 S N -2.351 113.357 115.700 0.013 0.000 2.542 476 S HA 0.499 4.969 4.470 0.000 0.000 0.293 476 S C -0.950 173.655 174.600 0.008 0.000 1.089 476 S CA -0.718 57.489 58.200 0.011 0.000 0.961 476 S CB 1.452 64.638 63.200 -0.023 0.000 1.062 476 S HN 0.058 nan 8.310 nan 0.000 0.483 477 Y N 2.448 122.678 120.300 -0.116 0.000 2.308 477 Y HA 0.689 5.239 4.550 0.000 0.000 0.329 477 Y C -0.766 174.987 175.900 -0.245 0.000 1.111 477 Y CA -0.834 57.169 58.100 -0.162 0.000 1.179 477 Y CB 0.690 39.062 38.460 -0.146 0.000 1.201 477 Y HN 0.694 nan 8.280 nan 0.000 0.483 478 I N 5.637 125.613 120.570 -0.989 0.000 2.465 478 I HA 0.181 4.351 4.170 0.000 0.000 0.291 478 I C -1.021 174.179 176.117 -1.529 0.000 1.014 478 I CA -1.002 59.678 61.300 -1.035 0.000 1.093 478 I CB 1.636 39.050 38.000 -0.977 0.000 1.267 478 I HN 0.569 nan 8.210 nan 0.000 0.431 479 D N 5.253 125.121 120.400 -0.886 0.000 2.325 479 D HA 0.080 4.720 4.640 0.000 0.000 0.251 479 D C 0.444 176.404 176.300 -0.567 0.000 1.196 479 D CA -0.051 53.598 54.000 -0.586 0.000 0.866 479 D CB 0.696 41.401 40.800 -0.158 0.000 1.101 479 D HN 0.387 nan 8.370 nan 0.000 0.476 480 W N 2.674 123.864 121.300 -0.184 0.000 2.611 480 W HA -0.027 4.633 4.660 0.000 0.000 0.251 480 W C 1.600 178.031 176.519 -0.147 0.000 1.265 480 W CA -0.497 56.723 57.345 -0.210 0.000 1.295 480 W CB 0.104 29.393 29.460 -0.283 0.000 1.129 480 W HN 0.369 nan 8.180 nan 0.000 0.630 481 N N 0.139 118.867 118.700 0.047 0.000 2.446 481 N HA -0.058 4.682 4.740 0.000 0.000 0.179 481 N C -0.035 175.474 175.510 -0.001 0.000 1.054 481 N CA 0.943 54.010 53.050 0.028 0.000 0.905 481 N CB -0.029 38.470 38.487 0.020 0.000 0.973 481 N HN 0.028 nan 8.380 nan 0.000 0.448 482 N N 0.066 118.740 118.700 -0.042 0.000 2.969 482 N HA -0.018 4.722 4.740 0.000 0.000 0.230 482 N C 0.193 175.624 175.510 -0.131 0.000 1.397 482 N CA -0.145 52.868 53.050 -0.061 0.000 0.762 482 N CB 0.387 38.836 38.487 -0.063 0.000 1.495 482 N HN -0.177 nan 8.380 nan 0.000 0.583 483 V N 0.444 120.300 119.914 -0.096 0.000 3.510 483 V HA 0.073 4.193 4.120 0.000 0.000 0.270 483 V C 1.599 177.522 176.094 -0.285 0.000 1.201 483 V CA 1.312 63.520 62.300 -0.154 0.000 1.166 483 V CB -0.879 30.968 31.823 0.040 0.000 0.825 483 V HN 0.424 nan 8.190 nan 0.000 0.484 484 T N 0.876 115.159 114.554 -0.451 0.000 2.622 484 T HA -0.107 4.243 4.350 0.000 0.000 0.266 484 T C 0.680 175.053 174.700 -0.545 0.000 1.047 484 T CA 1.842 63.409 62.100 -0.889 0.000 1.159 484 T CB -0.385 68.043 68.868 -0.734 0.000 0.863 484 T HN 0.593 nan 8.240 nan 0.000 0.422 485 D N 1.294 121.490 120.400 -0.341 0.000 2.341 485 D HA 0.377 5.017 4.640 0.000 0.000 0.245 485 D C 0.011 176.188 176.300 -0.205 0.000 1.106 485 D CA 0.078 53.935 54.000 -0.237 0.000 0.905 485 D CB 0.644 41.345 40.800 -0.166 0.000 1.202 485 D HN 0.067 nan 8.370 nan 0.000 0.426 486 R N 1.541 121.947 120.500 -0.156 0.000 2.371 486 R HA 0.334 4.674 4.340 0.000 0.000 0.312 486 R C -1.106 175.150 176.300 -0.075 0.000 0.980 486 R CA -0.613 55.414 56.100 -0.122 0.000 0.867 486 R CB 1.069 31.302 30.300 -0.111 0.000 1.163 486 R HN 0.155 nan 8.270 nan 0.000 0.492 487 D N 3.141 123.524 120.400 -0.029 0.000 2.280 487 D HA 0.197 4.837 4.640 0.000 0.000 0.236 487 D C 0.166 176.466 176.300 -0.001 0.000 1.082 487 D CA -0.434 53.556 54.000 -0.017 0.000 0.834 487 D CB 1.504 42.300 40.800 -0.005 0.000 1.100 487 D HN 0.259 nan 8.370 nan 0.000 0.486 488 L N 2.395 123.610 121.223 -0.013 0.000 2.540 488 L HA 0.014 4.354 4.340 0.000 0.000 0.276 488 L C 1.339 178.208 176.870 -0.001 0.000 1.212 488 L CA 0.366 55.208 54.840 0.004 0.000 0.893 488 L CB 0.238 42.302 42.059 0.009 0.000 1.138 488 L HN 0.111 nan 8.230 nan 0.000 0.491 489 K N 2.701 123.107 120.400 0.010 0.000 2.273 489 K HA 0.153 4.473 4.320 0.000 0.000 0.240 489 K C 0.980 177.566 176.600 -0.022 0.000 1.056 489 K CA -0.908 55.365 56.287 -0.022 0.000 0.910 489 K CB 0.610 33.103 32.500 -0.012 0.000 1.196 489 K HN 0.352 nan 8.250 nan 0.000 0.509 490 K N 0.801 121.148 120.400 -0.088 0.000 2.103 490 K HA -0.164 4.156 4.320 0.000 0.000 0.207 490 K C 2.191 178.824 176.600 0.056 0.000 1.048 490 K CA 2.110 58.349 56.287 -0.080 0.000 0.930 490 K CB -0.541 31.767 32.500 -0.318 0.000 0.716 490 K HN 0.711 nan 8.250 nan 0.000 0.444 491 S N 0.006 115.737 115.700 0.052 0.000 2.356 491 S HA -0.106 4.364 4.470 0.000 0.000 0.223 491 S C 2.300 177.082 174.600 0.303 0.000 1.032 491 S CA 1.344 59.665 58.200 0.202 0.000 1.005 491 S CB -0.969 62.297 63.200 0.109 0.000 0.867 491 S HN 0.345 nan 8.310 nan 0.000 0.449 492 G N 1.256 110.160 108.800 0.174 0.000 2.422 492 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 492 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 492 G C 1.533 176.527 174.900 0.156 0.000 1.146 492 G CA 0.807 46.012 45.100 0.175 0.000 0.769 492 G HN 0.633 nan 8.290 nan 0.000 0.547 493 Q N -1.157 118.720 119.800 0.128 0.000 2.079 493 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 493 Q C 2.165 178.248 176.000 0.138 0.000 0.974 493 Q CA 1.335 57.197 55.803 0.099 0.000 0.840 493 Q CB -0.268 28.517 28.738 0.078 0.000 0.898 493 Q HN 0.703 nan 8.270 nan 0.000 0.430 494 W N 0.297 121.650 121.300 0.088 0.000 2.355 494 W HA -0.275 4.385 4.660 0.000 0.000 0.309 494 W C 1.939 178.578 176.519 0.200 0.000 1.206 494 W CA 1.354 58.773 57.345 0.124 0.000 1.284 494 W CB -0.504 29.022 29.460 0.110 0.000 1.145 494 W HN 0.146 nan 8.180 nan 0.000 0.502 495 Y N 1.657 121.715 120.300 -0.402 0.000 2.224 495 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 495 Y C 2.760 178.423 175.900 -0.394 0.000 1.146 495 Y CA 2.463 60.141 58.100 -0.704 0.000 1.182 495 Y CB -1.186 37.135 38.460 -0.233 0.000 0.983 495 Y HN 0.268 nan 8.280 nan 0.000 0.524 496 Q N -1.096 118.605 119.800 -0.166 0.000 2.061 496 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 496 Q C 2.535 178.404 176.000 -0.218 0.000 0.984 496 Q CA 2.196 57.888 55.803 -0.186 0.000 0.846 496 Q CB -0.396 28.292 28.738 -0.084 0.000 0.902 496 Q HN 0.420 nan 8.270 nan 0.000 0.421 497 S N -0.619 114.957 115.700 -0.205 0.000 2.387 497 S HA -0.132 4.338 4.470 0.000 0.000 0.226 497 S C 1.559 176.002 174.600 -0.261 0.000 1.026 497 S CA 0.903 58.993 58.200 -0.183 0.000 0.972 497 S CB -0.479 62.666 63.200 -0.090 0.000 0.814 497 S HN 0.558 nan 8.310 nan 0.000 0.477 498 F N 2.093 121.682 119.950 -0.601 0.000 2.095 498 F HA -0.057 4.470 4.527 0.000 0.000 0.298 498 F C 1.761 177.242 175.800 -0.532 0.000 1.104 498 F CA 1.664 59.304 58.000 -0.599 0.000 1.232 498 F CB -0.356 38.062 39.000 -0.969 0.000 0.987 498 F HN 0.223 nan 8.300 nan 0.000 0.475 499 I N -0.714 119.587 120.570 -0.447 0.000 2.252 499 I HA -0.196 3.974 4.170 0.000 0.000 0.245 499 I C 0.496 176.410 176.117 -0.339 0.000 1.102 499 I CA 1.155 62.177 61.300 -0.463 0.000 1.385 499 I CB -0.423 37.334 38.000 -0.406 0.000 1.064 499 I HN -0.004 nan 8.210 nan 0.000 0.414 500 S N 1.912 117.452 115.700 -0.267 0.000 2.259 500 S HA 0.333 4.803 4.470 0.000 0.000 0.181 500 S C -2.145 172.359 174.600 -0.161 0.000 1.589 500 S CA -1.007 57.086 58.200 -0.179 0.000 1.234 500 S CB 0.796 63.919 63.200 -0.128 0.000 1.119 500 S HN 0.095 nan 8.310 nan 0.000 0.458 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 501 P CB 0.000 31.598 31.700 -0.170 0.000 0.726