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 1e73_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 0.000 176.572 176.600 -0.046 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 I N 2.377 122.913 120.570 -0.057 0.000 2.353 4 I HA 0.310 4.480 4.170 0.000 0.000 0.293 4 I C 0.077 176.126 176.117 -0.113 0.000 0.992 4 I CA -0.174 61.073 61.300 -0.089 0.000 1.268 4 I CB 1.827 39.764 38.000 -0.104 0.000 1.387 4 I HN 0.266 nan 8.210 nan 0.000 0.478 5 T N 4.979 119.455 114.554 -0.130 0.000 2.807 5 T HA 0.450 4.800 4.350 0.000 0.000 0.279 5 T C -0.765 173.797 174.700 -0.230 0.000 0.993 5 T CA -0.358 61.651 62.100 -0.150 0.000 0.970 5 T CB 0.944 69.759 68.868 -0.088 0.000 0.950 5 T HN 0.516 nan 8.240 nan 0.000 0.441 6 c N 2.953 121.324 118.600 -0.382 0.000 2.561 6 c HA 0.541 5.111 4.570 0.000 0.000 0.319 6 c C 0.223 174.153 174.090 -0.267 0.000 1.198 6 c CA -1.118 54.884 56.329 -0.545 0.000 1.665 6 c CB 1.404 43.059 42.510 -1.425 0.000 2.258 6 c HN 0.850 nan 8.230 nan 0.000 0.493 7 Q N 0.739 120.519 119.800 -0.033 0.000 2.299 7 Q HA 0.247 4.587 4.340 0.000 0.000 0.246 7 Q C 0.489 176.748 176.000 0.433 0.000 0.935 7 Q CA 0.051 55.967 55.803 0.188 0.000 0.887 7 Q CB 1.339 30.238 28.738 0.269 0.000 1.223 7 Q HN 0.689 nan 8.270 nan 0.000 0.439 8 E N 0.442 120.845 120.200 0.338 0.000 2.465 8 E HA 0.117 4.467 4.350 0.000 0.000 0.209 8 E C -0.327 176.443 176.600 0.284 0.000 0.951 8 E CA 0.134 56.744 56.400 0.350 0.000 0.997 8 E CB 0.709 30.538 29.700 0.215 0.000 1.025 8 E HN 0.482 nan 8.360 nan 0.000 0.500 9 N N 0.843 119.556 118.700 0.021 0.000 2.312 9 N HA 0.318 5.058 4.740 0.000 0.000 0.296 9 N C -0.536 174.554 175.510 -0.701 0.000 1.193 9 N CA -0.513 52.429 53.050 -0.180 0.000 0.773 9 N CB 2.091 40.541 38.487 -0.061 0.000 1.435 9 N HN -0.082 nan 8.380 nan 0.000 0.484 10 L N 1.789 122.648 121.223 -0.607 0.000 2.483 10 L HA 0.184 4.524 4.340 0.000 0.000 0.276 10 L C -1.513 175.146 176.870 -0.351 0.000 1.213 10 L CA -1.026 53.454 54.840 -0.600 0.000 0.843 10 L CB -0.235 41.698 42.059 -0.210 0.000 1.107 10 L HN 0.331 nan 8.230 nan 0.000 0.487 11 P HA 0.352 nan 4.420 nan 0.000 0.284 11 P C -1.147 175.918 177.300 -0.392 0.000 1.258 11 P CA -0.387 62.544 63.100 -0.281 0.000 0.824 11 P CB 0.792 32.425 31.700 -0.112 0.000 1.038 12 F N -0.139 119.830 119.950 0.032 0.000 2.432 12 F HA 0.383 4.910 4.527 0.000 0.000 0.329 12 F C 1.617 177.419 175.800 0.004 0.000 1.076 12 F CA -0.175 57.840 58.000 0.024 0.000 1.018 12 F CB 1.458 40.481 39.000 0.039 0.000 1.201 12 F HN 0.324 nan 8.300 nan 0.000 0.489 13 T N -4.013 110.657 114.554 0.193 0.000 3.170 13 T HA 0.077 4.427 4.350 0.000 0.000 0.288 13 T C 0.908 175.670 174.700 0.103 0.000 0.992 13 T CA -0.011 62.153 62.100 0.107 0.000 0.909 13 T CB -1.072 67.834 68.868 0.063 0.000 1.133 13 T HN 0.752 nan 8.240 nan 0.000 0.530 14 c N 0.419 119.088 118.600 0.115 0.000 2.576 14 c HA 0.576 5.146 4.570 0.000 0.000 0.267 14 c C 2.434 176.585 174.090 0.102 0.000 1.364 14 c CA -0.189 56.198 56.329 0.097 0.000 1.723 14 c CB -1.717 40.828 42.510 0.057 0.000 1.778 14 c HN 0.575 nan 8.230 nan 0.000 0.572 15 G N 0.810 109.625 108.800 0.026 0.000 2.920 15 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 15 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 15 G C 0.478 175.526 174.900 0.246 0.000 1.159 15 G CA -0.032 45.035 45.100 -0.055 0.000 0.784 15 G HN 0.545 nan 8.290 nan 0.000 0.535 16 N N 1.377 120.207 118.700 0.215 0.000 2.406 16 N HA 0.070 4.810 4.740 0.000 0.000 0.251 16 N C 1.621 177.271 175.510 0.233 0.000 1.069 16 N CA 0.234 53.406 53.050 0.203 0.000 0.947 16 N CB 1.260 39.821 38.487 0.122 0.000 1.111 16 N HN 0.053 nan 8.380 nan 0.000 0.497 17 T N -0.184 114.519 114.554 0.248 0.000 3.163 17 T HA -0.027 4.323 4.350 0.000 0.000 0.260 17 T C 0.721 175.464 174.700 0.070 0.000 1.156 17 T CA 0.547 62.751 62.100 0.174 0.000 1.072 17 T CB 0.093 69.022 68.868 0.102 0.000 0.937 17 T HN 0.275 nan 8.240 nan 0.000 0.528 18 D N 1.838 122.280 120.400 0.070 0.000 2.183 18 D HA 0.128 4.768 4.640 0.000 0.000 0.203 18 D C 2.108 178.428 176.300 0.032 0.000 0.969 18 D CA 1.249 55.270 54.000 0.035 0.000 0.842 18 D CB -0.219 40.602 40.800 0.036 0.000 0.957 18 D HN 0.638 nan 8.370 nan 0.000 0.484 19 A N -0.622 122.234 122.820 0.060 0.000 2.140 19 A HA 0.298 4.618 4.320 0.000 0.000 0.209 19 A C 0.539 178.158 177.584 0.059 0.000 1.181 19 A CA -0.014 52.051 52.037 0.048 0.000 0.824 19 A CB 0.453 19.486 19.000 0.055 0.000 0.879 19 A HN 0.175 nan 8.150 nan 0.000 0.480 20 L N 0.986 122.278 121.223 0.114 0.000 2.528 20 L HA 0.585 4.925 4.340 0.000 0.000 0.267 20 L C -1.343 175.617 176.870 0.151 0.000 0.961 20 L CA -0.359 54.585 54.840 0.174 0.000 0.866 20 L CB 1.614 43.847 42.059 0.290 0.000 1.248 20 L HN 0.459 nan 8.230 nan 0.000 0.404 21 N N 0.772 119.394 118.700 -0.130 0.000 3.243 21 N HA 0.393 5.133 4.740 0.000 0.000 0.280 21 N C 0.243 175.141 175.510 -1.020 0.000 1.545 21 N CA -0.275 52.299 53.050 -0.793 0.000 0.854 21 N CB 0.652 38.855 38.487 -0.473 0.000 1.612 21 N HN 0.258 nan 8.380 nan 0.000 0.577 22 S N -1.093 113.777 115.700 -1.384 0.000 2.419 22 S HA -0.116 4.354 4.470 0.000 0.000 0.233 22 S C 1.234 175.773 174.600 -0.101 0.000 1.016 22 S CA 1.223 58.995 58.200 -0.714 0.000 0.974 22 S CB -0.822 62.038 63.200 -0.567 0.000 0.786 22 S HN 0.486 nan 8.310 nan 0.000 0.492 23 S N 1.723 117.332 115.700 -0.152 0.000 2.507 23 S HA 0.042 4.512 4.470 0.000 0.000 0.235 23 S C 1.895 176.489 174.600 -0.010 0.000 0.988 23 S CA 0.826 59.000 58.200 -0.044 0.000 0.944 23 S CB -0.439 62.719 63.200 -0.071 0.000 0.762 23 S HN 0.676 nan 8.310 nan 0.000 0.526 24 S N 0.857 116.550 115.700 -0.011 0.000 2.423 24 S HA 0.109 4.579 4.470 0.000 0.000 0.231 24 S C 0.399 174.901 174.600 -0.162 0.000 1.014 24 S CA 0.728 58.877 58.200 -0.085 0.000 0.965 24 S CB -0.106 63.026 63.200 -0.112 0.000 0.785 24 S HN 0.381 nan 8.310 nan 0.000 0.495 25 F N 1.432 121.329 119.950 -0.088 0.000 2.411 25 F HA 0.420 4.947 4.527 0.000 0.000 0.324 25 F C 1.101 176.882 175.800 -0.032 0.000 1.086 25 F CA -1.114 56.807 58.000 -0.131 0.000 1.028 25 F CB 0.305 39.120 39.000 -0.308 0.000 1.284 25 F HN -0.207 nan 8.300 nan 0.000 0.501 26 S N 0.086 115.910 115.700 0.206 0.000 2.573 26 S HA 0.002 4.472 4.470 0.000 0.000 0.277 26 S C 1.248 175.974 174.600 0.210 0.000 1.346 26 S CA 0.080 58.389 58.200 0.181 0.000 1.034 26 S CB 0.832 64.148 63.200 0.193 0.000 0.879 26 S HN 0.745 nan 8.310 nan 0.000 0.528 27 S N 1.175 116.962 115.700 0.145 0.000 2.419 27 S HA -0.160 4.310 4.470 0.000 0.000 0.233 27 S C 1.112 175.800 174.600 0.147 0.000 1.016 27 S CA 1.236 59.515 58.200 0.132 0.000 0.974 27 S CB -0.396 62.855 63.200 0.084 0.000 0.786 27 S HN 0.848 nan 8.310 nan 0.000 0.492 28 D N -0.115 120.376 120.400 0.151 0.000 2.340 28 D HA 0.080 4.720 4.640 0.000 0.000 0.220 28 D C 0.147 176.527 176.300 0.133 0.000 1.039 28 D CA -0.639 53.437 54.000 0.126 0.000 0.866 28 D CB -0.836 40.024 40.800 0.101 0.000 0.913 28 D HN 0.437 nan 8.370 nan 0.000 0.523 29 F N 1.560 121.514 119.950 0.006 0.000 2.578 29 F HA 0.123 4.650 4.527 0.000 0.000 0.376 29 F C 0.556 176.216 175.800 -0.232 0.000 1.085 29 F CA -0.440 57.486 58.000 -0.124 0.000 1.260 29 F CB 0.447 39.358 39.000 -0.149 0.000 1.095 29 F HN -0.177 nan 8.300 nan 0.000 0.573 30 I N 6.916 127.193 120.570 -0.488 0.000 2.365 30 I HA 0.182 4.352 4.170 0.000 0.000 0.291 30 I C -0.565 175.276 176.117 -0.459 0.000 1.004 30 I CA -0.388 60.729 61.300 -0.305 0.000 1.311 30 I CB 0.597 38.466 38.000 -0.220 0.000 1.401 30 I HN 0.395 nan 8.210 nan 0.000 0.491 31 F N 3.419 123.433 119.950 0.107 0.000 2.507 31 F HA 0.748 5.275 4.527 0.000 0.000 0.325 31 F C 0.700 176.569 175.800 0.116 0.000 1.116 31 F CA -0.271 57.837 58.000 0.179 0.000 0.930 31 F CB 2.184 41.265 39.000 0.135 0.000 1.146 31 F HN 0.595 nan 8.300 nan 0.000 0.447 32 G N 0.881 109.915 108.800 0.390 0.000 2.588 32 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 32 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 32 G C -1.655 173.455 174.900 0.351 0.000 1.223 32 G CA -0.124 45.158 45.100 0.304 0.000 0.871 32 G HN 0.884 nan 8.290 nan 0.000 0.492 33 V N -3.247 116.818 119.914 0.252 0.000 3.167 33 V HA 1.023 5.143 4.120 0.000 0.000 0.310 33 V C -0.151 176.070 176.094 0.212 0.000 1.207 33 V CA -0.396 62.014 62.300 0.183 0.000 1.059 33 V CB 1.196 33.111 31.823 0.153 0.000 1.079 33 V HN 2.298 nan 8.190 nan 0.000 0.446 34 A N 0.793 123.671 122.820 0.097 0.000 2.527 34 A HA 1.058 5.378 4.320 0.000 0.000 0.293 34 A C -0.284 177.186 177.584 -0.190 0.000 1.117 34 A CA 0.025 52.100 52.037 0.063 0.000 0.723 34 A CB 1.809 20.950 19.000 0.235 0.000 1.313 34 A HN 2.457 nan 8.150 nan 0.000 0.411 35 S N -0.490 115.154 115.700 -0.095 0.000 2.688 35 S HA 0.887 5.357 4.470 0.000 0.000 0.275 35 S C -0.541 174.108 174.600 0.081 0.000 1.175 35 S CA 0.122 58.209 58.200 -0.188 0.000 0.818 35 S CB 1.166 64.370 63.200 0.006 0.000 1.157 35 S HN 2.323 nan 8.310 nan 0.000 0.482 36 S N -0.409 115.314 115.700 0.038 0.000 2.588 36 S HA 0.797 5.267 4.470 0.000 0.000 0.275 36 S C 0.881 175.494 174.600 0.021 0.000 1.130 36 S CA -0.381 57.724 58.200 -0.159 0.000 0.855 36 S CB 1.143 63.783 63.200 -0.933 0.000 1.116 36 S HN 1.748 nan 8.310 nan 0.000 0.472 37 A N 1.241 124.131 122.820 0.117 0.000 1.877 37 A HA 0.006 4.326 4.320 0.000 0.000 0.216 37 A C 1.832 179.527 177.584 0.185 0.000 1.186 37 A CA 1.699 53.875 52.037 0.232 0.000 0.620 37 A CB -1.481 17.722 19.000 0.337 0.000 0.822 37 A HN 1.122 nan 8.150 nan 0.000 0.443 38 Y N 0.764 121.125 120.300 0.102 0.000 2.224 38 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 38 Y C 2.422 178.319 175.900 -0.006 0.000 1.146 38 Y CA 2.265 60.413 58.100 0.081 0.000 1.182 38 Y CB -0.295 38.249 38.460 0.140 0.000 0.983 38 Y HN 0.463 nan 8.280 nan 0.000 0.524 39 Q N -0.481 119.268 119.800 -0.085 0.000 2.245 39 Q HA -0.015 4.325 4.340 0.000 0.000 0.201 39 Q C 1.918 177.902 176.000 -0.028 0.000 0.955 39 Q CA 1.673 57.402 55.803 -0.123 0.000 0.870 39 Q CB 0.079 28.743 28.738 -0.123 0.000 0.945 39 Q HN 0.780 nan 8.270 nan 0.000 0.461 40 I N -4.314 116.270 120.570 0.024 0.000 4.456 40 I HA 0.179 4.349 4.170 0.000 0.000 0.329 40 I C 1.290 177.480 176.117 0.121 0.000 1.313 40 I CA 0.057 61.419 61.300 0.104 0.000 1.205 40 I CB 0.324 38.408 38.000 0.139 0.000 1.179 40 I HN -0.100 nan 8.210 nan 0.000 0.419 41 E N 2.454 122.707 120.200 0.089 0.000 2.102 41 E HA 0.333 4.683 4.350 0.000 0.000 0.190 41 E C 1.027 177.660 176.600 0.055 0.000 0.971 41 E CA 0.692 57.159 56.400 0.112 0.000 0.821 41 E CB 0.107 29.869 29.700 0.102 0.000 0.777 41 E HN 0.607 nan 8.360 nan 0.000 0.460 42 G N 0.487 109.270 108.800 -0.029 0.000 2.707 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 42 G C 0.559 175.398 174.900 -0.102 0.000 1.315 42 G CA -0.106 44.955 45.100 -0.066 0.000 0.832 42 G HN 0.165 nan 8.290 nan 0.000 0.573 43 T N -1.067 113.427 114.554 -0.100 0.000 3.067 43 T HA 0.254 4.604 4.350 0.000 0.000 0.261 43 T C 1.786 176.372 174.700 -0.190 0.000 1.110 43 T CA 0.992 63.033 62.100 -0.098 0.000 1.113 43 T CB 0.065 68.903 68.868 -0.051 0.000 0.917 43 T HN 1.332 nan 8.240 nan 0.000 0.499 44 I N 2.172 122.578 120.570 -0.274 0.000 2.821 44 I HA 0.316 4.486 4.170 0.000 0.000 0.294 44 I C 1.364 177.073 176.117 -0.680 0.000 1.210 44 I CA 1.520 62.563 61.300 -0.428 0.000 1.430 44 I CB -0.162 37.555 38.000 -0.471 0.000 1.356 44 I HN 0.587 nan 8.210 nan 0.000 0.563 45 G N 5.910 114.426 108.800 -0.474 0.000 2.159 45 G HA2 -0.298 3.662 3.960 0.000 0.000 0.256 45 G HA3 -0.298 3.662 3.960 0.000 0.000 0.256 45 G C 0.147 174.917 174.900 -0.217 0.000 0.977 45 G CA 0.532 45.387 45.100 -0.409 0.000 0.652 45 G HN 0.940 nan 8.290 nan 0.000 0.531 46 R N -0.782 119.621 120.500 -0.163 0.000 2.888 46 R HA 0.769 5.109 4.340 0.000 0.000 0.264 46 R C 0.680 176.968 176.300 -0.020 0.000 1.045 46 R CA -0.465 55.609 56.100 -0.043 0.000 0.962 46 R CB 0.641 30.944 30.300 0.005 0.000 1.210 46 R HN 0.580 nan 8.270 nan 0.000 0.479 47 G N 0.754 109.566 108.800 0.020 0.000 2.588 47 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 47 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 47 G C -0.482 174.422 174.900 0.007 0.000 1.307 47 G CA -1.100 44.002 45.100 0.004 0.000 1.016 47 G HN 0.351 nan 8.290 nan 0.000 0.503 48 L N 0.631 121.842 121.223 -0.019 0.000 2.325 48 L HA 0.384 4.724 4.340 0.000 0.000 0.279 48 L C 0.067 176.927 176.870 -0.015 0.000 1.054 48 L CA -0.903 53.925 54.840 -0.020 0.000 0.804 48 L CB 1.604 43.623 42.059 -0.067 0.000 1.200 48 L HN 0.798 nan 8.230 nan 0.000 0.436 49 N N 1.234 119.954 118.700 0.032 0.000 2.653 49 N HA 0.358 5.098 4.740 0.000 0.000 0.294 49 N C 0.481 176.000 175.510 0.016 0.000 1.305 49 N CA -0.984 52.087 53.050 0.035 0.000 0.827 49 N CB 0.815 39.383 38.487 0.134 0.000 1.415 49 N HN 0.613 nan 8.380 nan 0.000 0.546 50 I N -4.474 116.097 120.570 0.002 0.000 3.001 50 I HA 0.171 4.341 4.170 0.000 0.000 0.268 50 I C 0.568 176.589 176.117 -0.161 0.000 1.267 50 I CA 0.474 61.724 61.300 -0.084 0.000 1.472 50 I CB -0.238 37.688 38.000 -0.124 0.000 1.089 50 I HN 0.429 nan 8.210 nan 0.000 0.468 51 W N 2.169 123.405 121.300 -0.106 0.000 2.476 51 W HA -0.040 4.620 4.660 0.000 0.000 0.281 51 W C 2.205 178.638 176.519 -0.144 0.000 1.230 51 W CA 0.858 58.047 57.345 -0.259 0.000 1.287 51 W CB -0.031 28.943 29.460 -0.810 0.000 1.108 51 W HN 0.150 nan 8.180 nan 0.000 0.567 52 D N -0.690 119.797 120.400 0.146 0.000 2.117 52 D HA -0.124 4.516 4.640 0.000 0.000 0.198 52 D C 2.344 178.665 176.300 0.034 0.000 0.982 52 D CA 1.776 55.861 54.000 0.142 0.000 0.828 52 D CB -1.048 39.753 40.800 0.002 0.000 0.967 52 D HN 0.250 nan 8.370 nan 0.000 0.464 53 G N 0.488 109.280 108.800 -0.013 0.000 2.421 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 53 G C 1.482 176.403 174.900 0.035 0.000 1.171 53 G CA 0.378 45.452 45.100 -0.042 0.000 0.775 53 G HN 0.229 nan 8.290 nan 0.000 0.543 54 F N 2.621 122.499 119.950 -0.119 0.000 2.146 54 F HA -0.092 4.435 4.527 0.000 0.000 0.298 54 F C 3.040 178.870 175.800 0.050 0.000 1.096 54 F CA 2.280 60.240 58.000 -0.067 0.000 1.275 54 F CB -0.610 38.153 39.000 -0.396 0.000 1.008 54 F HN 0.220 nan 8.300 nan 0.000 0.480 55 T N -2.798 111.845 114.554 0.148 0.000 2.915 55 T HA -0.190 4.160 4.350 0.000 0.000 0.269 55 T C 1.577 176.274 174.700 -0.004 0.000 1.071 55 T CA 1.917 64.080 62.100 0.106 0.000 1.132 55 T CB -0.747 68.308 68.868 0.311 0.000 0.878 55 T HN 0.398 nan 8.240 nan 0.000 0.479 56 H N 0.317 119.334 119.070 -0.089 0.000 2.465 56 H HA 0.393 4.949 4.556 0.000 0.000 0.289 56 H C 2.463 177.657 175.328 -0.224 0.000 1.022 56 H CA 0.871 56.849 56.048 -0.117 0.000 1.340 56 H CB -0.044 29.674 29.762 -0.072 0.000 1.437 56 H HN 0.288 nan 8.280 nan 0.000 0.539 57 R N -0.223 120.145 120.500 -0.220 0.000 2.119 57 R HA -0.025 4.315 4.340 0.000 0.000 0.222 57 R C -0.316 175.539 176.300 -0.741 0.000 1.088 57 R CA 0.873 56.654 56.100 -0.530 0.000 0.984 57 R CB 0.338 30.185 30.300 -0.755 0.000 0.884 57 R HN 0.221 nan 8.270 nan 0.000 0.447 58 Y N 0.023 120.122 120.300 -0.335 0.000 2.658 58 Y HA 0.347 4.897 4.550 0.000 0.000 0.362 58 Y C -1.938 173.688 175.900 -0.456 0.000 1.017 58 Y CA -2.769 55.079 58.100 -0.420 0.000 1.134 58 Y CB 1.583 39.666 38.460 -0.628 0.000 1.144 58 Y HN 0.083 nan 8.280 nan 0.000 0.655 59 P HA -0.161 nan 4.420 nan 0.000 0.218 59 P C 0.914 177.851 177.300 -0.605 0.000 1.149 59 P CA 1.506 64.328 63.100 -0.464 0.000 0.817 59 P CB 0.365 31.729 31.700 -0.560 0.000 0.785 60 N N 0.284 118.684 118.700 -0.499 0.000 2.550 60 N HA -0.111 4.629 4.740 0.000 0.000 0.186 60 N C 1.194 176.668 175.510 -0.060 0.000 1.110 60 N CA 0.914 53.824 53.050 -0.232 0.000 0.912 60 N CB -0.793 37.667 38.487 -0.045 0.000 0.968 60 N HN 0.186 nan 8.380 nan 0.000 0.448 61 K N -0.534 119.802 120.400 -0.107 0.000 2.356 61 K HA 0.148 4.468 4.320 0.000 0.000 0.195 61 K C 1.622 178.306 176.600 0.140 0.000 1.037 61 K CA 0.263 56.540 56.287 -0.017 0.000 1.014 61 K CB 0.172 32.584 32.500 -0.147 0.000 0.815 61 K HN 0.117 nan 8.250 nan 0.000 0.507 62 S N 0.275 116.029 115.700 0.091 0.000 2.402 62 S HA 0.005 4.475 4.470 0.000 0.000 0.229 62 S C 0.677 175.513 174.600 0.393 0.000 1.021 62 S CA 1.136 59.542 58.200 0.343 0.000 0.974 62 S CB 0.096 63.426 63.200 0.217 0.000 0.800 62 S HN 0.468 nan 8.310 nan 0.000 0.484 63 G N -0.671 108.278 108.800 0.249 0.000 2.340 63 G HA2 0.347 4.307 3.960 0.000 0.000 0.298 63 G HA3 0.347 4.307 3.960 0.000 0.000 0.298 63 G C -2.933 172.095 174.900 0.213 0.000 1.498 63 G CA -0.527 44.696 45.100 0.204 0.000 0.847 63 G HN -0.082 nan 8.290 nan 0.000 0.594 64 P HA 0.023 nan 4.420 nan 0.000 0.220 64 P C 1.069 178.451 177.300 0.137 0.000 1.148 64 P CA 1.649 64.838 63.100 0.148 0.000 0.803 64 P CB 0.154 31.907 31.700 0.088 0.000 0.782 65 D N -2.715 117.764 120.400 0.132 0.000 2.339 65 D HA -0.095 4.545 4.640 0.000 0.000 0.217 65 D C 0.219 176.608 176.300 0.148 0.000 1.050 65 D CA -0.177 53.870 54.000 0.078 0.000 0.856 65 D CB -1.483 39.381 40.800 0.106 0.000 0.922 65 D HN 0.333 nan 8.370 nan 0.000 0.518 66 H N -1.894 117.220 119.070 0.074 0.000 3.047 66 H HA -0.114 4.442 4.556 0.000 0.000 0.263 66 H C 0.933 176.311 175.328 0.082 0.000 1.168 66 H CA -0.165 55.917 56.048 0.057 0.000 1.152 66 H CB -1.471 28.296 29.762 0.009 0.000 1.278 66 H HN 0.393 nan 8.280 nan 0.000 0.339 67 G N 0.894 109.858 108.800 0.273 0.000 2.594 67 G HA2 0.326 4.286 3.960 0.000 0.000 0.243 67 G HA3 0.326 4.286 3.960 0.000 0.000 0.243 67 G C 0.334 175.372 174.900 0.230 0.000 1.229 67 G CA 0.321 45.610 45.100 0.316 0.000 0.843 67 G HN 0.528 nan 8.290 nan 0.000 0.578 68 N N -1.907 116.862 118.700 0.115 0.000 3.204 68 N HA 0.486 5.226 4.740 0.000 0.000 0.285 68 N C 0.500 175.805 175.510 -0.343 0.000 1.536 68 N CA -0.238 52.650 53.050 -0.269 0.000 0.832 68 N CB 0.796 39.267 38.487 -0.027 0.000 1.645 68 N HN 0.468 nan 8.380 nan 0.000 0.586 69 G N -1.281 107.184 108.800 -0.560 0.000 3.327 69 G HA2 0.020 3.980 3.960 0.000 0.000 0.240 69 G HA3 0.020 3.980 3.960 0.000 0.000 0.240 69 G C -0.085 174.630 174.900 -0.309 0.000 1.222 69 G CA -0.121 44.555 45.100 -0.707 0.000 0.871 69 G HN 0.561 nan 8.290 nan 0.000 0.525 70 D N 0.822 121.182 120.400 -0.066 0.000 2.123 70 D HA -0.110 4.531 4.640 0.000 0.000 0.196 70 D C 2.661 178.947 176.300 -0.023 0.000 0.992 70 D CA 2.105 56.107 54.000 0.003 0.000 0.833 70 D CB 0.178 41.022 40.800 0.073 0.000 0.954 70 D HN 0.485 nan 8.370 nan 0.000 0.455 71 T N -5.367 109.183 114.554 -0.006 0.000 3.057 71 T HA 0.129 4.479 4.350 0.000 0.000 0.254 71 T C 1.221 175.960 174.700 0.065 0.000 0.965 71 T CA 0.843 62.954 62.100 0.019 0.000 0.978 71 T CB 0.415 69.300 68.868 0.027 0.000 1.169 71 T HN 0.100 nan 8.240 nan 0.000 0.489 72 T N 1.491 116.090 114.554 0.074 0.000 11.382 72 T HA -0.377 3.973 4.350 0.000 0.000 0.352 72 T C 1.357 176.265 174.700 0.347 0.000 1.491 72 T CA 2.957 65.168 62.100 0.186 0.000 1.964 72 T CB -1.624 67.356 68.868 0.187 0.000 2.276 72 T HN 1.268 nan 8.240 nan 0.000 0.335 73 C N 1.107 120.670 119.300 0.437 0.000 2.613 73 C HA 0.510 4.970 4.460 0.000 0.000 0.273 73 C C 0.973 176.151 174.990 0.313 0.000 1.304 73 C CA 0.718 59.981 59.018 0.409 0.000 1.702 73 C CB -1.515 26.419 27.740 0.323 0.000 1.792 73 C HN 1.019 nan 8.230 nan 0.000 0.588 74 D N 1.128 121.678 120.400 0.249 0.000 2.705 74 D HA -0.155 4.485 4.640 0.000 0.000 0.240 74 D C 0.982 177.411 176.300 0.214 0.000 1.137 74 D CA 0.931 55.054 54.000 0.205 0.000 0.677 74 D CB -1.375 39.539 40.800 0.191 0.000 1.049 74 D HN 0.584 nan 8.370 nan 0.000 0.427 75 S N -0.629 115.210 115.700 0.231 0.000 2.522 75 S HA -0.026 4.444 4.470 0.000 0.000 0.227 75 S C 1.386 176.177 174.600 0.318 0.000 0.986 75 S CA 0.239 58.602 58.200 0.271 0.000 0.929 75 S CB -0.097 63.269 63.200 0.276 0.000 0.769 75 S HN 0.541 nan 8.310 nan 0.000 0.529 76 F N 2.945 122.926 119.950 0.052 0.000 2.069 76 F HA -0.174 4.353 4.527 0.000 0.000 0.298 76 F C 2.292 178.173 175.800 0.135 0.000 1.113 76 F CA 1.661 59.610 58.000 -0.085 0.000 1.214 76 F CB -0.595 38.257 39.000 -0.248 0.000 0.978 76 F HN 0.110 nan 8.300 nan 0.000 0.474 77 S N -1.516 114.107 115.700 -0.128 0.000 2.395 77 S HA -0.091 4.379 4.470 0.000 0.000 0.225 77 S C 0.727 175.043 174.600 -0.473 0.000 1.027 77 S CA 0.629 58.565 58.200 -0.440 0.000 0.965 77 S CB -0.416 62.258 63.200 -0.877 0.000 0.812 77 S HN 0.423 nan 8.310 nan 0.000 0.482 78 Y N 2.084 122.399 120.300 0.025 0.000 2.756 78 Y HA 0.222 4.772 4.550 0.000 0.000 0.300 78 Y C 1.366 177.193 175.900 -0.121 0.000 1.113 78 Y CA -1.913 56.117 58.100 -0.116 0.000 1.291 78 Y CB -1.209 37.213 38.460 -0.063 0.000 1.175 78 Y HN 0.452 nan 8.280 nan 0.000 0.534 79 W N -0.266 121.046 121.300 0.020 0.000 2.350 79 W HA -0.253 4.407 4.660 0.000 0.000 0.289 79 W C 1.400 177.874 176.519 -0.075 0.000 1.215 79 W CA 1.457 58.777 57.345 -0.042 0.000 1.236 79 W CB -0.896 28.468 29.460 -0.160 0.000 1.130 79 W HN 0.247 nan 8.180 nan 0.000 0.541 80 Q N 1.686 120.884 119.800 -1.004 0.000 2.124 80 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 80 Q C 2.062 177.844 176.000 -0.363 0.000 0.977 80 Q CA 2.048 57.341 55.803 -0.850 0.000 0.850 80 Q CB -0.315 27.795 28.738 -1.046 0.000 0.901 80 Q HN -0.002 nan 8.270 nan 0.000 0.429 81 K N 0.537 120.787 120.400 -0.251 0.000 2.211 81 K HA -0.078 4.242 4.320 0.000 0.000 0.203 81 K C 1.460 177.978 176.600 -0.136 0.000 1.050 81 K CA 1.086 57.274 56.287 -0.166 0.000 0.945 81 K CB -0.191 32.226 32.500 -0.138 0.000 0.732 81 K HN 0.345 nan 8.250 nan 0.000 0.451 82 D N 1.173 121.508 120.400 -0.108 0.000 2.097 82 D HA -0.079 4.561 4.640 0.000 0.000 0.197 82 D C 2.072 178.242 176.300 -0.216 0.000 0.984 82 D CA 0.830 54.745 54.000 -0.142 0.000 0.826 82 D CB -0.257 40.488 40.800 -0.092 0.000 0.973 82 D HN 0.139 nan 8.370 nan 0.000 0.460 83 I N 1.314 121.783 120.570 -0.169 0.000 2.208 83 I HA -0.253 3.917 4.170 0.000 0.000 0.245 83 I C 1.720 177.756 176.117 -0.135 0.000 1.097 83 I CA 1.098 62.311 61.300 -0.146 0.000 1.363 83 I CB -0.200 37.762 38.000 -0.064 0.000 1.051 83 I HN -0.113 nan 8.210 nan 0.000 0.413 84 D N 0.477 120.793 120.400 -0.139 0.000 2.144 84 D HA -0.128 4.513 4.640 0.000 0.000 0.199 84 D C 2.354 178.590 176.300 -0.106 0.000 0.984 84 D CA 0.995 54.925 54.000 -0.118 0.000 0.834 84 D CB -0.305 40.420 40.800 -0.126 0.000 0.955 84 D HN 0.147 nan 8.370 nan 0.000 0.465 85 V N 0.853 120.696 119.914 -0.118 0.000 2.295 85 V HA -0.220 3.900 4.120 0.000 0.000 0.246 85 V C 2.616 178.655 176.094 -0.092 0.000 1.049 85 V CA 1.191 63.432 62.300 -0.099 0.000 1.024 85 V CB -0.450 31.310 31.823 -0.105 0.000 0.648 85 V HN 0.178 nan 8.190 nan 0.000 0.447 86 L N -0.013 121.131 121.223 -0.131 0.000 2.046 86 L HA -0.214 4.126 4.340 0.000 0.000 0.208 86 L C 2.396 179.225 176.870 -0.069 0.000 1.077 86 L CA 2.010 56.784 54.840 -0.110 0.000 0.747 86 L CB -0.639 41.316 42.059 -0.174 0.000 0.896 86 L HN 0.389 nan 8.230 nan 0.000 0.432 87 D N -0.006 120.350 120.400 -0.072 0.000 2.117 87 D HA -0.192 4.448 4.640 0.000 0.000 0.197 87 D C 2.062 178.330 176.300 -0.054 0.000 0.987 87 D CA 1.224 55.191 54.000 -0.054 0.000 0.829 87 D CB 0.119 40.885 40.800 -0.056 0.000 0.961 87 D HN 0.296 nan 8.370 nan 0.000 0.460 88 E N -0.298 119.866 120.200 -0.059 0.000 2.085 88 E HA -0.152 4.198 4.350 0.000 0.000 0.194 88 E C 2.258 178.824 176.600 -0.058 0.000 0.994 88 E CA 0.639 57.006 56.400 -0.054 0.000 0.801 88 E CB -0.121 29.549 29.700 -0.050 0.000 0.743 88 E HN 0.361 nan 8.360 nan 0.000 0.453 89 L N 0.574 121.762 121.223 -0.059 0.000 2.376 89 L HA -0.071 4.269 4.340 0.000 0.000 0.219 89 L C 0.709 177.512 176.870 -0.112 0.000 1.133 89 L CA 0.085 54.874 54.840 -0.085 0.000 0.816 89 L CB -0.285 41.739 42.059 -0.059 0.000 0.933 89 L HN 0.232 nan 8.230 nan 0.000 0.449 90 N N -0.029 118.626 118.700 -0.075 0.000 2.754 90 N HA -0.173 4.567 4.740 0.000 0.000 0.248 90 N C 0.074 175.556 175.510 -0.046 0.000 1.093 90 N CA 0.692 53.706 53.050 -0.060 0.000 0.699 90 N CB -0.748 37.696 38.487 -0.072 0.000 1.016 90 N HN 0.374 nan 8.380 nan 0.000 0.552 91 A N -0.688 122.112 122.820 -0.034 0.000 2.483 91 A HA 0.398 4.718 4.320 0.000 0.000 0.238 91 A C 1.509 179.125 177.584 0.053 0.000 1.070 91 A CA 0.779 52.825 52.037 0.015 0.000 0.770 91 A CB 0.172 19.197 19.000 0.041 0.000 1.008 91 A HN 0.621 nan 8.150 nan 0.000 0.497 92 T N -0.624 113.984 114.554 0.091 0.000 3.023 92 T HA 0.480 4.830 4.350 0.000 0.000 0.253 92 T C 0.645 175.412 174.700 0.112 0.000 1.038 92 T CA 0.404 62.558 62.100 0.090 0.000 0.962 92 T CB 0.121 69.042 68.868 0.088 0.000 1.018 92 T HN 1.300 nan 8.240 nan 0.000 0.521 93 G N 0.054 108.934 108.800 0.133 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 -2.409 172.644 174.900 0.255 0.000 1.369 93 G CA -0.876 44.335 45.100 0.185 0.000 0.937 93 G HN 0.164 nan 8.290 nan 0.000 0.485 94 Y N 0.955 121.349 120.300 0.158 0.000 2.401 94 Y HA 0.641 5.191 4.550 0.000 0.000 0.330 94 Y C -0.500 175.520 175.900 0.202 0.000 1.071 94 Y CA -1.517 56.674 58.100 0.152 0.000 1.049 94 Y CB 1.812 40.382 38.460 0.183 0.000 1.239 94 Y HN 0.661 nan 8.280 nan 0.000 0.437 95 R N 6.999 127.402 120.500 -0.161 0.000 2.255 95 R HA 0.630 4.970 4.340 0.000 0.000 0.326 95 R C -1.639 174.362 176.300 -0.499 0.000 0.986 95 R CA -0.348 55.597 56.100 -0.259 0.000 0.847 95 R CB 0.480 30.707 30.300 -0.122 0.000 1.111 95 R HN 0.568 nan 8.270 nan 0.000 0.452 96 F N 0.854 120.497 119.950 -0.511 0.000 2.650 96 F HA 0.660 5.187 4.527 0.000 0.000 0.320 96 F C -1.047 174.678 175.800 -0.125 0.000 1.091 96 F CA -1.118 56.645 58.000 -0.394 0.000 0.962 96 F CB 1.466 40.190 39.000 -0.459 0.000 1.363 96 F HN 0.433 nan 8.300 nan 0.000 0.482 97 S N 1.122 116.912 115.700 0.150 0.000 2.568 97 S HA 0.748 5.218 4.470 0.000 0.000 0.302 97 S C -0.900 173.838 174.600 0.230 0.000 1.082 97 S CA -0.767 57.491 58.200 0.096 0.000 1.009 97 S CB 1.388 64.676 63.200 0.146 0.000 1.069 97 S HN 0.726 nan 8.310 nan 0.000 0.500 98 I N 2.204 122.814 120.570 0.067 0.000 2.371 98 I HA 0.396 4.566 4.170 0.000 0.000 0.290 98 I C 0.652 176.932 176.117 0.271 0.000 1.028 98 I CA -0.622 60.616 61.300 -0.104 0.000 1.345 98 I CB 1.257 39.097 38.000 -0.267 0.000 1.407 98 I HN 0.891 nan 8.210 nan 0.000 0.501 99 A N 7.276 130.335 122.820 0.398 0.000 2.395 99 A HA -0.003 4.317 4.320 0.000 0.000 0.286 99 A C 0.771 178.640 177.584 0.475 0.000 1.193 99 A CA -0.381 51.927 52.037 0.450 0.000 0.852 99 A CB -0.116 19.142 19.000 0.431 0.000 1.118 99 A HN 0.971 nan 8.150 nan 0.000 0.524 100 W N 3.377 124.777 121.300 0.166 0.000 2.304 100 W HA -0.294 4.366 4.660 0.000 0.000 0.315 100 W C 2.123 178.654 176.519 0.019 0.000 1.233 100 W CA 2.670 59.912 57.345 -0.173 0.000 1.261 100 W CB -0.897 28.280 29.460 -0.471 0.000 1.150 100 W HN 0.791 nan 8.180 nan 0.000 0.494 101 S N -0.162 115.731 115.700 0.322 0.000 2.507 101 S HA -0.158 4.312 4.470 0.000 0.000 0.235 101 S C 1.961 176.691 174.600 0.217 0.000 0.988 101 S CA 1.187 59.501 58.200 0.190 0.000 0.944 101 S CB -0.465 62.800 63.200 0.108 0.000 0.762 101 S HN 0.441 nan 8.310 nan 0.000 0.526 102 R N 1.218 121.896 120.500 0.296 0.000 2.100 102 R HA 0.206 4.546 4.340 0.000 0.000 0.220 102 R C 2.300 178.795 176.300 0.325 0.000 1.091 102 R CA 1.330 57.597 56.100 0.279 0.000 0.986 102 R CB -0.211 30.308 30.300 0.366 0.000 0.888 102 R HN 0.725 nan 8.270 nan 0.000 0.444 103 I N -2.759 118.057 120.570 0.409 0.000 3.265 103 I HA 0.264 4.434 4.170 0.000 0.000 0.282 103 I C 0.225 176.530 176.117 0.314 0.000 1.207 103 I CA 0.388 61.916 61.300 0.381 0.000 1.449 103 I CB 0.618 38.890 38.000 0.454 0.000 1.121 103 I HN -0.111 nan 8.210 nan 0.000 0.442 104 I N 2.117 122.898 120.570 0.352 0.000 2.796 104 I HA 0.328 4.498 4.170 0.000 0.000 0.279 104 I C -2.119 174.147 176.117 0.248 0.000 1.289 104 I CA -1.446 60.041 61.300 0.311 0.000 1.021 104 I CB 1.269 39.508 38.000 0.399 0.000 1.414 104 I HN -0.196 nan 8.210 nan 0.000 0.562 105 P HA -0.094 nan 4.420 nan 0.000 0.219 105 P C 1.116 178.436 177.300 0.034 0.000 1.146 105 P CA 1.338 64.489 63.100 0.084 0.000 0.808 105 P CB 0.101 31.840 31.700 0.065 0.000 0.779 106 R N -1.504 119.028 120.500 0.053 0.000 2.335 106 R HA 0.270 4.610 4.340 0.000 0.000 0.223 106 R C 1.581 177.889 176.300 0.014 0.000 0.940 106 R CA 0.577 56.690 56.100 0.021 0.000 1.086 106 R CB -0.464 29.857 30.300 0.036 0.000 1.073 106 R HN 0.165 nan 8.270 nan 0.000 0.504 107 G N 1.850 110.663 108.800 0.021 0.000 4.039 107 G HA2 -0.414 3.546 3.960 0.000 0.000 0.220 107 G HA3 -0.414 3.546 3.960 0.000 0.000 0.220 107 G C 0.193 175.260 174.900 0.278 0.000 1.391 107 G CA 0.360 45.449 45.100 -0.019 0.000 0.920 107 G HN 0.369 nan 8.290 nan 0.000 0.599 108 K N 1.724 122.234 120.400 0.184 0.000 2.312 108 K HA 0.498 4.818 4.320 0.000 0.000 0.287 108 K C 1.578 178.286 176.600 0.180 0.000 1.062 108 K CA -0.058 56.350 56.287 0.202 0.000 0.934 108 K CB 0.737 33.320 32.500 0.137 0.000 1.027 108 K HN 0.386 nan 8.250 nan 0.000 0.478 109 R N 2.171 122.780 120.500 0.183 0.000 2.105 109 R HA -0.154 4.186 4.340 0.000 0.000 0.239 109 R C 1.656 178.013 176.300 0.095 0.000 1.135 109 R CA 2.276 58.458 56.100 0.137 0.000 0.967 109 R CB -0.129 30.229 30.300 0.096 0.000 0.861 109 R HN 0.819 nan 8.270 nan 0.000 0.442 110 S N -0.042 115.706 115.700 0.080 0.000 2.469 110 S HA -0.115 4.355 4.470 0.000 0.000 0.238 110 S C 1.614 176.249 174.600 0.058 0.000 0.998 110 S CA 0.817 59.053 58.200 0.059 0.000 0.957 110 S CB -0.230 63.000 63.200 0.049 0.000 0.764 110 S HN 0.422 nan 8.310 nan 0.000 0.514 111 R N 1.483 122.025 120.500 0.070 0.000 2.323 111 R HA 0.353 4.693 4.340 0.000 0.000 0.198 111 R C 1.013 177.350 176.300 0.063 0.000 0.988 111 R CA 0.399 56.535 56.100 0.060 0.000 1.041 111 R CB -0.249 30.087 30.300 0.061 0.000 0.926 111 R HN 0.578 nan 8.270 nan 0.000 0.476 112 G N 0.112 108.956 108.800 0.073 0.000 2.484 112 G HA2 -0.055 3.905 3.960 0.000 0.000 0.685 112 G HA3 -0.055 3.905 3.960 0.000 0.000 0.685 112 G C -0.807 174.150 174.900 0.095 0.000 1.294 112 G CA -0.552 44.591 45.100 0.072 0.000 0.879 112 G HN 0.152 nan 8.290 nan 0.000 0.646 113 V N -1.517 118.452 119.914 0.093 0.000 2.919 113 V HA 0.903 5.023 4.120 0.000 0.000 0.316 113 V C 0.131 176.294 176.094 0.116 0.000 1.077 113 V CA -1.084 61.286 62.300 0.117 0.000 0.977 113 V CB 2.152 34.039 31.823 0.106 0.000 1.039 113 V HN 1.273 nan 8.190 nan 0.000 0.441 114 N N 1.552 120.338 118.700 0.143 0.000 2.500 114 N HA 0.220 4.960 4.740 0.000 0.000 0.236 114 N C 0.601 176.203 175.510 0.154 0.000 1.022 114 N CA -0.077 53.055 53.050 0.136 0.000 0.935 114 N CB 1.244 39.818 38.487 0.145 0.000 1.147 114 N HN 0.918 nan 8.380 nan 0.000 0.512 115 E N 2.718 122.995 120.200 0.128 0.000 2.110 115 E HA -0.122 4.228 4.350 0.000 0.000 0.193 115 E C 0.970 177.667 176.600 0.162 0.000 0.988 115 E CA 1.451 57.934 56.400 0.138 0.000 0.804 115 E CB 0.254 30.019 29.700 0.109 0.000 0.745 115 E HN 0.408 nan 8.360 nan 0.000 0.458 116 K N -0.599 119.889 120.400 0.146 0.000 2.148 116 K HA 0.002 4.322 4.320 0.000 0.000 0.204 116 K C 2.081 178.799 176.600 0.197 0.000 1.050 116 K CA 1.101 57.483 56.287 0.157 0.000 0.942 116 K CB -0.797 31.784 32.500 0.135 0.000 0.724 116 K HN 0.280 nan 8.250 nan 0.000 0.446 117 G N 1.822 110.745 108.800 0.205 0.000 2.418 117 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 117 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 117 G C 1.544 176.660 174.900 0.361 0.000 1.158 117 G CA 0.289 45.543 45.100 0.258 0.000 0.771 117 G HN 0.115 nan 8.290 nan 0.000 0.545 118 I N 1.737 122.521 120.570 0.356 0.000 2.226 118 I HA -0.112 4.058 4.170 0.000 0.000 0.245 118 I C 2.202 178.525 176.117 0.342 0.000 1.100 118 I CA 1.318 62.866 61.300 0.413 0.000 1.374 118 I CB -0.809 37.340 38.000 0.249 0.000 1.057 118 I HN 0.118 nan 8.210 nan 0.000 0.413 119 D N -0.157 120.419 120.400 0.293 0.000 2.144 119 D HA -0.246 4.394 4.640 0.000 0.000 0.199 119 D C 2.043 178.384 176.300 0.070 0.000 0.984 119 D CA 1.085 55.234 54.000 0.249 0.000 0.834 119 D CB -0.516 40.391 40.800 0.177 0.000 0.955 119 D HN 0.373 nan 8.370 nan 0.000 0.465 120 Y N 0.606 120.827 120.300 -0.131 0.000 2.128 120 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 120 Y C 1.967 177.530 175.900 -0.560 0.000 1.154 120 Y CA 1.644 59.479 58.100 -0.441 0.000 1.149 120 Y CB -0.644 37.550 38.460 -0.444 0.000 0.976 120 Y HN -0.025 nan 8.280 nan 0.000 0.505 121 Y N -0.846 119.297 120.300 -0.261 0.000 2.314 121 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 121 Y C 2.755 178.413 175.900 -0.402 0.000 1.129 121 Y CA 1.560 59.361 58.100 -0.498 0.000 1.201 121 Y CB -0.827 37.282 38.460 -0.585 0.000 0.999 121 Y HN 0.242 nan 8.280 nan 0.000 0.541 122 H N -0.876 118.240 119.070 0.077 0.000 2.352 122 H HA -0.114 4.442 4.556 0.000 0.000 0.299 122 H C 2.414 177.664 175.328 -0.131 0.000 1.097 122 H CA 1.374 57.482 56.048 0.099 0.000 1.311 122 H CB -0.789 29.070 29.762 0.162 0.000 1.377 122 H HN 0.440 nan 8.280 nan 0.000 0.504 123 G N 0.693 109.362 108.800 -0.218 0.000 2.402 123 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 123 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 123 G C 1.896 176.420 174.900 -0.627 0.000 1.162 123 G CA 0.674 45.505 45.100 -0.449 0.000 0.777 123 G HN 0.318 nan 8.290 nan 0.000 0.539 124 L N 0.799 121.506 121.223 -0.861 0.000 2.017 124 L HA 0.043 4.383 4.340 0.000 0.000 0.208 124 L C 2.664 179.402 176.870 -0.221 0.000 1.073 124 L CA 1.494 55.978 54.840 -0.594 0.000 0.745 124 L CB -0.491 41.083 42.059 -0.808 0.000 0.894 124 L HN 0.256 nan 8.230 nan 0.000 0.432 125 I N -0.994 119.483 120.570 -0.155 0.000 2.179 125 I HA -0.306 3.864 4.170 0.000 0.000 0.242 125 I C 2.408 178.555 176.117 0.051 0.000 1.088 125 I CA 1.471 62.783 61.300 0.021 0.000 1.357 125 I CB -0.456 37.594 38.000 0.083 0.000 1.051 125 I HN 0.226 nan 8.210 nan 0.000 0.409 126 S N 0.614 116.338 115.700 0.040 0.000 2.383 126 S HA -0.141 4.329 4.470 0.000 0.000 0.229 126 S C 2.098 176.737 174.600 0.066 0.000 1.030 126 S CA 1.421 59.655 58.200 0.057 0.000 1.002 126 S CB -0.703 62.526 63.200 0.048 0.000 0.829 126 S HN 0.663 nan 8.310 nan 0.000 0.467 127 G N 1.371 110.221 108.800 0.084 0.000 2.408 127 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 127 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 127 G C 1.337 176.292 174.900 0.092 0.000 1.150 127 G CA 0.420 45.602 45.100 0.136 0.000 0.776 127 G HN 0.420 nan 8.290 nan 0.000 0.542 128 L N 0.015 121.289 121.223 0.085 0.000 2.017 128 L HA 0.009 4.349 4.340 0.000 0.000 0.208 128 L C 2.820 179.734 176.870 0.074 0.000 1.073 128 L CA 0.761 55.653 54.840 0.086 0.000 0.745 128 L CB -0.352 41.792 42.059 0.141 0.000 0.894 128 L HN 0.158 nan 8.230 nan 0.000 0.432 129 I N -0.221 120.392 120.570 0.071 0.000 2.286 129 I HA -0.295 3.875 4.170 0.000 0.000 0.248 129 I C 2.400 178.545 176.117 0.047 0.000 1.115 129 I CA 1.355 62.690 61.300 0.057 0.000 1.392 129 I CB -0.221 37.812 38.000 0.055 0.000 1.065 129 I HN 0.197 nan 8.210 nan 0.000 0.418 130 K N 0.437 120.865 120.400 0.048 0.000 2.360 130 K HA -0.116 4.204 4.320 0.000 0.000 0.201 130 K C 1.281 177.898 176.600 0.029 0.000 1.046 130 K CA 0.793 57.102 56.287 0.038 0.000 0.945 130 K CB 0.112 32.638 32.500 0.042 0.000 0.750 130 K HN 0.099 nan 8.250 nan 0.000 0.464 131 K N -0.409 120.009 120.400 0.029 0.000 2.397 131 K HA 0.103 4.423 4.320 0.000 0.000 0.202 131 K C 0.508 177.121 176.600 0.022 0.000 1.022 131 K CA 0.376 56.674 56.287 0.017 0.000 1.141 131 K CB 1.089 33.593 32.500 0.006 0.000 0.857 131 K HN 0.301 nan 8.250 nan 0.000 0.514 132 G N 1.970 110.789 108.800 0.032 0.000 2.160 132 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 132 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 132 G C 0.041 174.970 174.900 0.049 0.000 1.008 132 G CA 0.016 45.138 45.100 0.036 0.000 0.724 132 G HN 0.312 nan 8.290 nan 0.000 0.514 133 I N 1.350 121.956 120.570 0.061 0.000 2.336 133 I HA 0.315 4.485 4.170 0.000 0.000 0.292 133 I C 0.570 176.749 176.117 0.104 0.000 0.991 133 I CA -0.550 60.805 61.300 0.091 0.000 1.227 133 I CB 1.662 39.723 38.000 0.102 0.000 1.366 133 I HN -0.016 nan 8.210 nan 0.000 0.466 134 T N 8.052 122.669 114.554 0.105 0.000 2.737 134 T HA 0.242 4.592 4.350 0.000 0.000 0.296 134 T C -2.386 172.365 174.700 0.087 0.000 0.922 134 T CA -1.096 61.035 62.100 0.051 0.000 1.079 134 T CB 0.456 69.321 68.868 -0.006 0.000 0.892 134 T HN 0.273 nan 8.240 nan 0.000 0.514 135 P HA 0.313 nan 4.420 nan 0.000 0.276 135 P C -0.894 176.225 177.300 -0.301 0.000 1.230 135 P CA -0.395 62.707 63.100 0.003 0.000 0.776 135 P CB 0.270 31.961 31.700 -0.016 0.000 0.888 136 F N 2.019 121.772 119.950 -0.328 0.000 2.403 136 F HA 0.308 4.835 4.527 0.000 0.000 0.355 136 F C -0.125 175.363 175.800 -0.521 0.000 1.119 136 F CA -0.702 57.076 58.000 -0.369 0.000 1.007 136 F CB 1.321 40.120 39.000 -0.335 0.000 1.194 136 F HN -0.047 nan 8.300 nan 0.000 0.443 137 V N 2.765 122.386 119.914 -0.489 0.000 2.384 137 V HA 0.373 4.493 4.120 0.000 0.000 0.287 137 V C -0.047 175.934 176.094 -0.188 0.000 1.020 137 V CA -0.741 61.156 62.300 -0.671 0.000 0.850 137 V CB 1.672 32.904 31.823 -0.986 0.000 0.987 137 V HN 0.694 nan 8.190 nan 0.000 0.436 138 T N 6.411 120.882 114.554 -0.139 0.000 2.749 138 T HA 0.366 4.716 4.350 0.000 0.000 0.295 138 T C 1.296 176.105 174.700 0.181 0.000 0.936 138 T CA -0.235 61.919 62.100 0.091 0.000 1.060 138 T CB 1.085 70.026 68.868 0.121 0.000 0.904 138 T HN 0.424 nan 8.240 nan 0.000 0.500 139 L N 1.978 123.376 121.223 0.292 0.000 2.109 139 L HA 0.212 4.552 4.340 0.000 0.000 0.207 139 L C 0.511 177.781 176.870 0.666 0.000 1.086 139 L CA 1.009 56.059 54.840 0.351 0.000 0.760 139 L CB 0.047 42.231 42.059 0.209 0.000 0.910 139 L HN 0.534 nan 8.230 nan 0.000 0.437 140 F N -0.869 119.338 119.950 0.429 0.000 2.716 140 F HA 0.292 4.819 4.527 0.000 0.000 0.354 140 F C -0.160 175.795 175.800 0.258 0.000 1.168 140 F CA -0.900 57.363 58.000 0.438 0.000 1.045 140 F CB 0.531 39.789 39.000 0.432 0.000 1.311 140 F HN -0.113 nan 8.300 nan 0.000 0.477 141 H N 6.561 125.453 119.070 -0.297 0.000 2.452 141 H HA 0.225 4.782 4.556 0.000 0.000 0.240 141 H C -0.471 174.485 175.328 -0.620 0.000 1.498 141 H CA 0.229 55.955 56.048 -0.536 0.000 1.142 141 H CB 0.022 29.602 29.762 -0.305 0.000 1.599 141 H HN 0.736 nan 8.280 nan 0.000 0.527 142 W N 0.013 120.613 121.300 -1.167 0.000 1.446 142 W HA -0.251 4.409 4.660 0.000 0.000 0.238 142 W C -0.154 176.213 176.519 -0.253 0.000 0.976 142 W CA 0.883 57.738 57.345 -0.817 0.000 0.404 142 W CB -1.991 27.253 29.460 -0.360 0.000 1.980 142 W HN 0.605 nan 8.180 nan 0.000 1.274 143 D N 1.373 121.805 120.400 0.052 0.000 2.741 143 D HA 0.366 5.006 4.640 0.000 0.000 0.233 143 D C 0.250 176.795 176.300 0.408 0.000 1.160 143 D CA -0.239 53.966 54.000 0.340 0.000 1.003 143 D CB -0.283 40.733 40.800 0.360 0.000 1.064 143 D HN 0.114 nan 8.370 nan 0.000 0.503 144 L N 1.388 122.901 121.223 0.484 0.000 2.416 144 L HA 0.290 4.630 4.340 0.000 0.000 0.272 144 L C -2.402 174.418 176.870 -0.083 0.000 1.161 144 L CA -1.462 53.539 54.840 0.268 0.000 0.845 144 L CB 0.438 42.660 42.059 0.272 0.000 1.119 144 L HN -0.031 nan 8.230 nan 0.000 0.464 145 P HA -0.033 nan 4.420 nan 0.000 0.262 145 P C -0.278 176.861 177.300 -0.269 0.000 1.182 145 P CA 0.207 63.100 63.100 -0.346 0.000 0.761 145 P CB 0.590 31.946 31.700 -0.573 0.000 0.795 146 Q N 3.222 122.919 119.800 -0.172 0.000 2.124 146 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 146 Q C 1.970 177.852 176.000 -0.197 0.000 0.977 146 Q CA 2.393 58.100 55.803 -0.160 0.000 0.850 146 Q CB -1.218 27.445 28.738 -0.125 0.000 0.901 146 Q HN 0.445 nan 8.270 nan 0.000 0.429 147 T N -0.500 113.935 114.554 -0.198 0.000 2.737 147 T HA -0.157 4.193 4.350 0.000 0.000 0.269 147 T C 1.559 176.081 174.700 -0.296 0.000 1.040 147 T CA 1.644 63.624 62.100 -0.200 0.000 1.142 147 T CB -0.210 68.566 68.868 -0.154 0.000 0.861 147 T HN 0.375 nan 8.240 nan 0.000 0.456 148 L N 0.281 121.264 121.223 -0.400 0.000 2.109 148 L HA -0.009 4.331 4.340 0.000 0.000 0.207 148 L C 2.883 179.327 176.870 -0.710 0.000 1.086 148 L CA 1.307 55.746 54.840 -0.668 0.000 0.760 148 L CB -0.580 41.103 42.059 -0.627 0.000 0.910 148 L HN 0.284 nan 8.230 nan 0.000 0.437 149 Q N 0.229 119.798 119.800 -0.385 0.000 2.167 149 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 149 Q C 1.625 177.510 176.000 -0.190 0.000 0.970 149 Q CA 1.485 57.155 55.803 -0.223 0.000 0.855 149 Q CB 0.057 28.724 28.738 -0.119 0.000 0.911 149 Q HN 0.375 nan 8.270 nan 0.000 0.438 150 D N -0.468 119.804 120.400 -0.213 0.000 2.213 150 D HA -0.073 4.567 4.640 0.000 0.000 0.205 150 D C 1.351 177.569 176.300 -0.136 0.000 0.961 150 D CA 0.664 54.574 54.000 -0.150 0.000 0.853 150 D CB 0.102 40.817 40.800 -0.142 0.000 0.967 150 D HN 0.424 nan 8.370 nan 0.000 0.496 151 E N -0.388 119.676 120.200 -0.226 0.000 2.047 151 E HA -0.141 4.209 4.350 0.000 0.000 0.191 151 E C 0.685 177.280 176.600 -0.008 0.000 0.987 151 E CA 0.941 57.263 56.400 -0.131 0.000 0.799 151 E CB 0.091 29.708 29.700 -0.139 0.000 0.752 151 E HN 0.473 nan 8.360 nan 0.000 0.449 152 Y N -2.810 117.482 120.300 -0.014 0.000 2.830 152 Y HA 0.401 4.951 4.550 0.000 0.000 0.255 152 Y C -0.486 175.432 175.900 0.029 0.000 1.130 152 Y CA -0.591 57.508 58.100 -0.000 0.000 1.217 152 Y CB 0.024 38.468 38.460 -0.027 0.000 1.296 152 Y HN -0.209 nan 8.280 nan 0.000 0.571 153 E N 0.882 121.107 120.200 0.041 0.000 2.553 153 E HA -0.186 4.164 4.350 0.000 0.000 0.264 153 E C 1.310 178.029 176.600 0.198 0.000 1.068 153 E CA 1.148 57.631 56.400 0.137 0.000 0.774 153 E CB -1.467 28.363 29.700 0.216 0.000 1.349 153 E HN 1.055 nan 8.360 nan 0.000 0.404 154 G N 0.242 109.049 108.800 0.012 0.000 2.651 154 G HA2 -0.407 3.553 3.960 0.000 0.000 0.315 154 G HA3 -0.407 3.553 3.960 0.000 0.000 0.315 154 G C 0.631 175.647 174.900 0.194 0.000 1.258 154 G CA 0.582 45.725 45.100 0.072 0.000 1.002 154 G HN 0.242 nan 8.290 nan 0.000 0.551 155 F N 0.556 120.599 119.950 0.154 0.000 2.771 155 F HA 0.218 4.745 4.527 0.000 0.000 0.299 155 F C 2.467 178.346 175.800 0.131 0.000 1.177 155 F CA 1.028 59.083 58.000 0.092 0.000 1.450 155 F CB -0.082 38.913 39.000 -0.008 0.000 1.114 155 F HN 0.243 nan 8.300 nan 0.000 0.587 156 L N -0.632 120.745 121.223 0.256 0.000 2.291 156 L HA -0.012 4.328 4.340 0.000 0.000 0.214 156 L C 0.688 177.750 176.870 0.321 0.000 1.120 156 L CA 1.376 56.344 54.840 0.213 0.000 0.799 156 L CB -0.298 41.897 42.059 0.226 0.000 0.925 156 L HN -0.049 nan 8.230 nan 0.000 0.446 157 D N -1.361 119.140 120.400 0.168 0.000 2.342 157 D HA 0.253 4.893 4.640 0.000 0.000 0.243 157 D C -2.014 173.957 176.300 -0.548 0.000 1.019 157 D CA -1.869 52.089 54.000 -0.070 0.000 0.864 157 D CB 2.456 43.245 40.800 -0.018 0.000 1.315 157 D HN -0.116 nan 8.370 nan 0.000 0.468 158 P HA -0.058 nan 4.420 nan 0.000 0.234 158 P C 0.908 177.928 177.300 -0.467 0.000 1.167 158 P CA 0.773 63.475 63.100 -0.664 0.000 0.763 158 P CB 0.403 31.905 31.700 -0.329 0.000 0.835 159 Q N -0.743 118.713 119.800 -0.573 0.000 2.291 159 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 159 Q C 1.967 177.610 176.000 -0.594 0.000 0.976 159 Q CA 0.636 56.030 55.803 -0.683 0.000 0.875 159 Q CB -0.642 27.390 28.738 -1.177 0.000 0.927 159 Q HN 0.175 nan 8.270 nan 0.000 0.450 160 I N 0.612 120.860 120.570 -0.538 0.000 2.335 160 I HA -0.273 3.897 4.170 0.000 0.000 0.251 160 I C 1.670 177.690 176.117 -0.161 0.000 1.129 160 I CA 1.229 62.351 61.300 -0.297 0.000 1.402 160 I CB -0.061 37.567 38.000 -0.620 0.000 1.069 160 I HN 0.189 nan 8.210 nan 0.000 0.424 161 I N 0.229 120.704 120.570 -0.158 0.000 2.127 161 I HA -0.321 3.849 4.170 0.000 0.000 0.241 161 I C 1.970 178.114 176.117 0.046 0.000 1.075 161 I CA 1.707 63.003 61.300 -0.006 0.000 1.334 161 I CB -0.631 37.357 38.000 -0.019 0.000 1.040 161 I HN 0.187 nan 8.210 nan 0.000 0.405 162 D N 0.432 120.827 120.400 -0.008 0.000 2.183 162 D HA -0.136 4.504 4.640 0.000 0.000 0.203 162 D C 1.784 178.123 176.300 0.066 0.000 0.969 162 D CA 0.971 54.980 54.000 0.014 0.000 0.842 162 D CB -0.286 40.506 40.800 -0.013 0.000 0.957 162 D HN 0.290 nan 8.370 nan 0.000 0.484 163 D N -0.250 120.228 120.400 0.130 0.000 2.144 163 D HA -0.125 4.515 4.640 0.000 0.000 0.200 163 D C 1.774 178.285 176.300 0.351 0.000 0.978 163 D CA 0.363 54.532 54.000 0.282 0.000 0.833 163 D CB -0.303 40.733 40.800 0.393 0.000 0.961 163 D HN 0.159 nan 8.370 nan 0.000 0.470 164 F N 2.041 122.069 119.950 0.130 0.000 2.146 164 F HA -0.087 4.440 4.527 0.000 0.000 0.298 164 F C 2.156 177.871 175.800 -0.142 0.000 1.096 164 F CA 1.196 59.157 58.000 -0.065 0.000 1.275 164 F CB -0.108 38.899 39.000 0.012 0.000 1.008 164 F HN -0.210 nan 8.300 nan 0.000 0.480 165 K N 0.106 120.428 120.400 -0.130 0.000 2.032 165 K HA -0.201 4.119 4.320 0.000 0.000 0.209 165 K C 1.729 178.170 176.600 -0.265 0.000 1.048 165 K CA 2.017 58.159 56.287 -0.242 0.000 0.927 165 K CB -0.328 32.123 32.500 -0.081 0.000 0.712 165 K HN 0.183 nan 8.250 nan 0.000 0.441 166 D N -0.402 119.918 120.400 -0.134 0.000 2.144 166 D HA -0.169 4.471 4.640 0.000 0.000 0.200 166 D C 1.701 177.887 176.300 -0.190 0.000 0.978 166 D CA 0.864 54.800 54.000 -0.107 0.000 0.833 166 D CB -0.292 40.508 40.800 0.001 0.000 0.961 166 D HN 0.310 nan 8.370 nan 0.000 0.470 167 Y N 1.864 121.912 120.300 -0.421 0.000 2.145 167 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 167 Y C 2.232 177.688 175.900 -0.739 0.000 1.145 167 Y CA 1.590 59.315 58.100 -0.624 0.000 1.148 167 Y CB -0.615 37.125 38.460 -1.201 0.000 0.981 167 Y HN -0.064 nan 8.280 nan 0.000 0.507 168 A N 0.196 122.292 122.820 -1.206 0.000 1.902 168 A HA -0.236 4.084 4.320 0.000 0.000 0.217 168 A C 2.116 178.778 177.584 -1.538 0.000 1.181 168 A CA 2.008 53.076 52.037 -1.615 0.000 0.623 168 A CB -1.186 16.924 19.000 -1.483 0.000 0.818 168 A HN 0.607 nan 8.150 nan 0.000 0.443 169 D N -0.135 119.767 120.400 -0.830 0.000 2.123 169 D HA -0.179 4.461 4.640 0.000 0.000 0.196 169 D C 1.793 177.827 176.300 -0.443 0.000 0.992 169 D CA 1.616 55.356 54.000 -0.433 0.000 0.833 169 D CB -0.363 40.354 40.800 -0.137 0.000 0.954 169 D HN 0.282 nan 8.370 nan 0.000 0.455 170 L N 0.453 121.418 121.223 -0.431 0.000 2.017 170 L HA -0.146 4.194 4.340 0.000 0.000 0.208 170 L C 2.598 179.196 176.870 -0.455 0.000 1.073 170 L CA 1.732 56.376 54.840 -0.326 0.000 0.745 170 L CB -0.891 41.040 42.059 -0.213 0.000 0.894 170 L HN 0.171 nan 8.230 nan 0.000 0.432 171 C N -0.498 118.406 119.300 -0.661 0.000 2.413 171 C HA -0.178 4.282 4.460 0.000 0.000 0.276 171 C C 2.523 177.261 174.990 -0.420 0.000 1.236 171 C CA 0.743 59.465 59.018 -0.493 0.000 1.735 171 C CB -1.414 25.881 27.740 -0.742 0.000 2.031 171 C HN 0.589 nan 8.230 nan 0.000 0.474 172 F N 1.241 120.751 119.950 -0.734 0.000 2.102 172 F HA -0.118 4.409 4.527 0.000 0.000 0.298 172 F C 2.441 177.946 175.800 -0.491 0.000 1.105 172 F CA 1.618 59.129 58.000 -0.814 0.000 1.239 172 F CB -1.423 36.637 39.000 -1.566 0.000 0.991 172 F HN 0.387 nan 8.300 nan 0.000 0.474 173 E N 0.221 120.285 120.200 -0.227 0.000 2.051 173 E HA -0.200 4.150 4.350 0.000 0.000 0.192 173 E C 1.999 178.575 176.600 -0.039 0.000 0.991 173 E CA 1.465 57.889 56.400 0.041 0.000 0.799 173 E CB 0.030 29.755 29.700 0.041 0.000 0.748 173 E HN 0.296 nan 8.360 nan 0.000 0.449 174 E N -0.677 119.352 120.200 -0.285 0.000 2.112 174 E HA -0.084 4.266 4.350 0.000 0.000 0.190 174 E C 1.508 177.919 176.600 -0.314 0.000 0.979 174 E CA 0.806 56.934 56.400 -0.454 0.000 0.814 174 E CB 0.069 29.057 29.700 -1.185 0.000 0.762 174 E HN 0.364 nan 8.360 nan 0.000 0.460 175 F N -0.969 119.114 119.950 0.222 0.000 2.746 175 F HA 0.317 4.844 4.527 0.000 0.000 0.313 175 F C 2.078 178.075 175.800 0.328 0.000 1.095 175 F CA 0.081 58.246 58.000 0.275 0.000 1.224 175 F CB -0.303 38.855 39.000 0.263 0.000 1.060 175 F HN -0.036 nan 8.300 nan 0.000 0.584 176 G N -0.032 109.081 108.800 0.520 0.000 2.509 176 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 176 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 176 G C 1.265 176.332 174.900 0.278 0.000 1.124 176 G CA 0.792 46.195 45.100 0.504 0.000 0.776 176 G HN 0.162 nan 8.290 nan 0.000 0.547 177 D N 0.324 120.864 120.400 0.233 0.000 2.264 177 D HA -0.011 4.629 4.640 0.000 0.000 0.208 177 D C 2.314 178.692 176.300 0.130 0.000 0.966 177 D CA 0.893 54.990 54.000 0.162 0.000 0.864 177 D CB 0.304 41.196 40.800 0.155 0.000 0.933 177 D HN 0.308 nan 8.370 nan 0.000 0.499 178 S N -0.742 115.051 115.700 0.155 0.000 2.564 178 S HA 0.104 4.574 4.470 0.000 0.000 0.231 178 S C 0.770 175.379 174.600 0.015 0.000 1.067 178 S CA -0.305 57.953 58.200 0.097 0.000 0.908 178 S CB 1.473 64.757 63.200 0.139 0.000 0.809 178 S HN -0.071 nan 8.310 nan 0.000 0.491 179 V N 3.543 123.450 119.914 -0.013 0.000 2.432 179 V HA 0.336 4.456 4.120 0.000 0.000 0.275 179 V C 0.449 176.355 176.094 -0.314 0.000 1.043 179 V CA -0.052 62.068 62.300 -0.300 0.000 0.925 179 V CB 1.410 32.808 31.823 -0.710 0.000 0.985 179 V HN 0.156 nan 8.190 nan 0.000 0.466 180 K N 3.599 123.757 120.400 -0.403 0.000 2.402 180 K HA 0.270 4.590 4.320 0.000 0.000 0.204 180 K C -0.875 175.267 176.600 -0.765 0.000 1.056 180 K CA 0.202 56.230 56.287 -0.432 0.000 1.069 180 K CB 0.681 32.937 32.500 -0.406 0.000 0.888 180 K HN 0.627 nan 8.250 nan 0.000 0.546 181 Y N -0.362 119.538 120.300 -0.667 0.000 2.322 181 Y HA 0.293 4.843 4.550 0.000 0.000 0.324 181 Y C -0.952 174.628 175.900 -0.534 0.000 1.027 181 Y CA -1.011 56.730 58.100 -0.598 0.000 1.179 181 Y CB 1.109 38.819 38.460 -1.250 0.000 1.136 181 Y HN -0.101 nan 8.280 nan 0.000 0.449 182 W N 4.835 126.153 121.300 0.029 0.000 2.632 182 W HA 0.701 5.361 4.660 0.000 0.000 0.328 182 W C -1.322 175.245 176.519 0.080 0.000 1.044 182 W CA -0.787 56.543 57.345 -0.025 0.000 1.225 182 W CB 1.408 30.740 29.460 -0.213 0.000 1.396 182 W HN 0.109 nan 8.180 nan 0.000 0.499 183 L N 2.882 124.304 121.223 0.333 0.000 2.329 183 L HA 0.379 4.719 4.340 0.000 0.000 0.279 183 L C 1.229 178.247 176.870 0.246 0.000 1.014 183 L CA -0.390 54.584 54.840 0.224 0.000 0.814 183 L CB 1.146 43.314 42.059 0.182 0.000 1.257 183 L HN 0.733 nan 8.230 nan 0.000 0.424 184 T N 0.673 115.377 114.554 0.251 0.000 2.764 184 T HA 0.262 4.612 4.350 0.000 0.000 0.243 184 T C 0.807 175.769 174.700 0.437 0.000 1.065 184 T CA 0.407 62.741 62.100 0.389 0.000 1.219 184 T CB 0.048 69.217 68.868 0.502 0.000 0.918 184 T HN 0.301 nan 8.240 nan 0.000 0.409 185 I N 2.527 123.276 120.570 0.299 0.000 2.362 185 I HA 0.378 4.548 4.170 0.000 0.000 0.289 185 I C -0.512 175.623 176.117 0.029 0.000 0.994 185 I CA -0.943 60.489 61.300 0.220 0.000 1.158 185 I CB 1.561 39.619 38.000 0.096 0.000 1.315 185 I HN 0.252 nan 8.210 nan 0.000 0.451 186 N N 5.710 124.362 118.700 -0.079 0.000 2.483 186 N HA 0.023 4.763 4.740 0.000 0.000 0.264 186 N C -0.529 174.906 175.510 -0.125 0.000 1.197 186 N CA 0.378 53.238 53.050 -0.317 0.000 0.927 186 N CB 0.452 38.315 38.487 -1.040 0.000 1.065 186 N HN 0.484 nan 8.380 nan 0.000 0.461 187 Q N 2.028 121.736 119.800 -0.153 0.000 2.383 187 Q HA -0.228 4.112 4.340 0.000 0.000 0.359 187 Q C 0.626 176.509 176.000 -0.195 0.000 1.291 187 Q CA 0.130 55.872 55.803 -0.102 0.000 1.076 187 Q CB -0.839 27.934 28.738 0.057 0.000 1.193 187 Q HN 0.713 nan 8.270 nan 0.000 0.302 188 L N 0.651 121.598 121.223 -0.461 0.000 2.081 188 L HA -0.258 4.082 4.340 0.000 0.000 0.212 188 L C 1.996 178.245 176.870 -1.034 0.000 1.080 188 L CA 2.042 56.351 54.840 -0.885 0.000 0.754 188 L CB -0.450 40.714 42.059 -1.492 0.000 0.893 188 L HN 0.653 nan 8.230 nan 0.000 0.433 189 Y N -0.072 119.682 120.300 -0.911 0.000 2.352 189 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 189 Y C 2.623 178.331 175.900 -0.319 0.000 1.136 189 Y CA 1.410 59.205 58.100 -0.508 0.000 1.227 189 Y CB 0.046 38.265 38.460 -0.402 0.000 0.991 189 Y HN 0.089 nan 8.280 nan 0.000 0.545 190 S N -0.740 114.849 115.700 -0.184 0.000 2.357 190 S HA -0.160 4.310 4.470 0.000 0.000 0.221 190 S C 2.062 176.368 174.600 -0.491 0.000 1.031 190 S CA 1.387 59.431 58.200 -0.260 0.000 0.982 190 S CB -0.646 62.418 63.200 -0.227 0.000 0.853 190 S HN 0.301 nan 8.310 nan 0.000 0.458 191 V N 2.982 122.546 119.914 -0.583 0.000 2.295 191 V HA -0.090 4.030 4.120 0.000 0.000 0.246 191 V C -0.769 175.176 176.094 -0.248 0.000 1.049 191 V CA 1.663 63.666 62.300 -0.494 0.000 1.024 191 V CB -1.832 29.727 31.823 -0.440 0.000 0.648 191 V HN 0.314 nan 8.190 nan 0.000 0.447 192 P HA -0.177 nan 4.420 nan 0.000 0.215 192 P C 1.957 179.162 177.300 -0.159 0.000 1.157 192 P CA 2.582 65.549 63.100 -0.223 0.000 0.874 192 P CB -0.285 31.219 31.700 -0.327 0.000 0.790 193 T N -2.957 111.431 114.554 -0.276 0.000 2.814 193 T HA 0.018 4.368 4.350 0.000 0.000 0.254 193 T C 1.884 176.489 174.700 -0.158 0.000 1.037 193 T CA 0.696 62.659 62.100 -0.229 0.000 1.143 193 T CB -0.625 68.013 68.868 -0.382 0.000 0.866 193 T HN 0.038 nan 8.240 nan 0.000 0.431 194 R N 0.784 121.167 120.500 -0.195 0.000 2.127 194 R HA 0.266 4.606 4.340 0.000 0.000 0.217 194 R C 2.883 179.020 176.300 -0.272 0.000 1.074 194 R CA 0.804 56.792 56.100 -0.186 0.000 0.991 194 R CB -0.395 29.791 30.300 -0.189 0.000 0.895 194 R HN 0.538 nan 8.270 nan 0.000 0.450 195 G N -0.696 107.917 108.800 -0.312 0.000 2.453 195 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 195 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 195 G C 0.649 175.260 174.900 -0.481 0.000 1.147 195 G CA 0.450 45.287 45.100 -0.438 0.000 0.802 195 G HN 0.270 nan 8.290 nan 0.000 0.535 196 Y N -0.655 119.498 120.300 -0.246 0.000 2.563 196 Y HA 0.354 4.904 4.550 0.000 0.000 0.250 196 Y C 2.089 177.885 175.900 -0.173 0.000 1.126 196 Y CA -0.159 57.825 58.100 -0.193 0.000 1.231 196 Y CB 1.004 39.372 38.460 -0.153 0.000 1.288 196 Y HN 0.164 nan 8.280 nan 0.000 0.537 197 G N -0.499 108.267 108.800 -0.057 0.000 2.797 197 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 197 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 197 G C 1.529 176.373 174.900 -0.094 0.000 1.236 197 G CA 0.673 45.723 45.100 -0.083 0.000 0.833 197 G HN 0.231 nan 8.290 nan 0.000 0.624 198 S N -0.099 115.546 115.700 -0.092 0.000 2.501 198 S HA 0.438 4.908 4.470 0.000 0.000 0.220 198 S C 1.688 176.231 174.600 -0.094 0.000 0.997 198 S CA 1.252 59.408 58.200 -0.073 0.000 0.919 198 S CB 0.258 63.438 63.200 -0.034 0.000 0.778 198 S HN 1.767 nan 8.310 nan 0.000 0.523 199 A N 0.626 123.358 122.820 -0.148 0.000 2.905 199 A HA -0.142 4.178 4.320 0.000 0.000 0.260 199 A C 1.038 178.570 177.584 -0.086 0.000 1.398 199 A CA 1.109 53.035 52.037 -0.185 0.000 0.840 199 A CB -2.659 16.222 19.000 -0.197 0.000 1.059 199 A HN 0.593 nan 8.150 nan 0.000 0.647 200 L N -1.179 120.007 121.223 -0.062 0.000 2.313 200 L HA 0.100 4.440 4.340 0.000 0.000 0.214 200 L C 0.601 177.497 176.870 0.043 0.000 1.119 200 L CA 0.782 55.659 54.840 0.061 0.000 0.809 200 L CB -0.120 41.980 42.059 0.069 0.000 0.933 200 L HN 0.466 nan 8.230 nan 0.000 0.449 201 D N -0.897 119.297 120.400 -0.344 0.000 2.450 201 D HA 0.489 5.129 4.640 0.000 0.000 0.238 201 D C -0.229 175.054 176.300 -1.695 0.000 1.020 201 D CA -0.404 53.153 54.000 -0.737 0.000 1.010 201 D CB 1.397 41.959 40.800 -0.397 0.000 1.342 201 D HN -0.049 nan 8.370 nan 0.000 0.530 202 A N 1.251 122.646 122.820 -2.375 0.000 2.483 202 A HA 0.306 4.626 4.320 0.000 0.000 0.238 202 A C -1.500 175.500 177.584 -0.973 0.000 1.070 202 A CA -0.485 50.432 52.037 -1.867 0.000 0.770 202 A CB 0.035 17.877 19.000 -1.931 0.000 1.008 202 A HN 0.445 nan 8.150 nan 0.000 0.497 203 P HA 0.110 nan 4.420 nan 0.000 0.240 203 P C 0.727 177.866 177.300 -0.270 0.000 1.190 203 P CA 1.123 63.943 63.100 -0.468 0.000 0.781 203 P CB 0.271 31.811 31.700 -0.267 0.000 0.931 204 G N 0.422 108.900 108.800 -0.536 0.000 2.207 204 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 204 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 204 G C -0.205 174.498 174.900 -0.328 0.000 1.053 204 G CA -0.614 44.322 45.100 -0.274 0.000 0.764 204 G HN 0.322 nan 8.290 nan 0.000 0.495 205 R N -0.685 119.512 120.500 -0.506 0.000 2.540 205 R HA 0.840 5.180 4.340 0.000 0.000 0.287 205 R C 0.590 176.697 176.300 -0.320 0.000 0.980 205 R CA 0.140 55.923 56.100 -0.529 0.000 0.966 205 R CB 1.589 31.537 30.300 -0.587 0.000 1.106 205 R HN 0.987 nan 8.270 nan 0.000 0.480 206 c N -1.739 116.716 118.600 -0.243 0.000 3.216 206 c HA 0.434 5.004 4.570 0.000 0.000 0.346 206 c C -0.377 173.647 174.090 -0.109 0.000 1.384 206 c CA -1.132 55.110 56.329 -0.145 0.000 1.208 206 c CB 1.067 43.497 42.510 -0.134 0.000 1.483 206 c HN 0.726 nan 8.230 nan 0.000 0.453 207 S N 2.165 117.824 115.700 -0.068 0.000 2.576 207 S HA 0.366 4.836 4.470 0.000 0.000 0.276 207 S C -1.602 172.971 174.600 -0.045 0.000 1.339 207 S CA -0.171 58.002 58.200 -0.044 0.000 1.039 207 S CB 1.045 64.233 63.200 -0.020 0.000 0.902 207 S HN 0.765 nan 8.310 nan 0.000 0.516 208 P HA -0.118 nan 4.420 nan 0.000 0.216 208 P C 1.548 178.837 177.300 -0.019 0.000 1.150 208 P CA 1.386 64.471 63.100 -0.025 0.000 0.843 208 P CB -0.256 31.436 31.700 -0.014 0.000 0.787 209 T N -4.631 109.915 114.554 -0.015 0.000 3.100 209 T HA 0.054 4.404 4.350 0.000 0.000 0.253 209 T C 1.662 176.353 174.700 -0.015 0.000 1.118 209 T CA 0.245 62.338 62.100 -0.011 0.000 1.058 209 T CB -1.092 67.773 68.868 -0.004 0.000 0.953 209 T HN -0.145 nan 8.240 nan 0.000 0.515 210 V N 1.334 121.233 119.914 -0.025 0.000 2.323 210 V HA 0.089 4.209 4.120 0.000 0.000 0.244 210 V C 0.786 176.860 176.094 -0.034 0.000 1.041 210 V CA 1.584 63.865 62.300 -0.032 0.000 1.025 210 V CB -0.302 31.493 31.823 -0.046 0.000 0.656 210 V HN 0.607 nan 8.190 nan 0.000 0.451 211 D N -2.028 118.347 120.400 -0.042 0.000 2.470 211 D HA 0.251 4.891 4.640 0.000 0.000 0.233 211 D C -2.454 173.823 176.300 -0.039 0.000 1.372 211 D CA -1.554 52.420 54.000 -0.044 0.000 0.994 211 D CB 2.065 42.824 40.800 -0.068 0.000 1.377 211 D HN -0.037 nan 8.370 nan 0.000 0.586 212 P HA -0.017 nan 4.420 nan 0.000 0.225 212 P C 0.967 178.275 177.300 0.014 0.000 1.148 212 P CA 0.670 63.769 63.100 -0.002 0.000 0.779 212 P CB 0.447 32.151 31.700 0.007 0.000 0.780 213 S N -1.766 113.939 115.700 0.009 0.000 2.489 213 S HA -0.037 4.433 4.470 0.000 0.000 0.228 213 S C 0.934 175.567 174.600 0.056 0.000 0.995 213 S CA 0.199 58.437 58.200 0.064 0.000 0.934 213 S CB -0.858 62.373 63.200 0.052 0.000 0.771 213 S HN 0.210 nan 8.310 nan 0.000 0.522 214 c N 2.691 121.255 118.600 -0.060 0.000 2.634 214 c HA 0.039 4.609 4.570 0.000 0.000 0.417 214 c C 1.942 176.059 174.090 0.045 0.000 1.334 214 c CA -0.512 55.758 56.329 -0.098 0.000 1.829 214 c CB -1.063 41.338 42.510 -0.182 0.000 2.665 214 c HN 0.730 nan 8.230 nan 0.000 0.614 215 Y N 1.407 121.745 120.300 0.062 0.000 2.457 215 Y HA 0.423 4.973 4.550 0.000 0.000 0.292 215 Y C 0.722 176.638 175.900 0.026 0.000 1.125 215 Y CA 0.740 58.884 58.100 0.072 0.000 1.254 215 Y CB -0.270 38.252 38.460 0.104 0.000 1.012 215 Y HN 0.770 nan 8.280 nan 0.000 0.555 216 A N -0.831 121.744 122.820 -0.408 0.000 2.515 216 A HA 0.744 5.064 4.320 0.000 0.000 0.292 216 A C -0.279 177.100 177.584 -0.341 0.000 1.065 216 A CA -0.317 51.541 52.037 -0.298 0.000 0.641 216 A CB 0.554 19.417 19.000 -0.229 0.000 1.306 216 A HN 1.146 nan 8.150 nan 0.000 0.441 217 G N -0.346 108.345 108.800 -0.182 0.000 2.347 217 G HA2 0.469 4.429 3.960 0.000 0.000 0.341 217 G HA3 0.469 4.429 3.960 0.000 0.000 0.341 217 G C -1.655 173.212 174.900 -0.056 0.000 1.287 217 G CA 0.020 45.044 45.100 -0.127 0.000 0.984 217 G HN 1.916 nan 8.290 nan 0.000 0.526 218 N N -0.627 118.058 118.700 -0.024 0.000 2.812 218 N HA 0.321 5.061 4.740 0.000 0.000 0.262 218 N C 0.778 176.294 175.510 0.009 0.000 1.241 218 N CA 0.203 53.253 53.050 -0.001 0.000 0.854 218 N CB 1.446 39.943 38.487 0.016 0.000 1.506 218 N HN 0.435 nan 8.380 nan 0.000 0.576 219 S N 0.636 116.330 115.700 -0.011 0.000 2.447 219 S HA -0.051 4.419 4.470 0.000 0.000 0.233 219 S C 1.509 176.096 174.600 -0.021 0.000 1.006 219 S CA 0.858 59.039 58.200 -0.032 0.000 0.957 219 S CB 0.204 63.366 63.200 -0.062 0.000 0.773 219 S HN 0.577 nan 8.310 nan 0.000 0.507 220 S N 0.921 116.655 115.700 0.058 0.000 2.425 220 S HA -0.034 4.436 4.470 0.000 0.000 0.225 220 S C 2.231 176.952 174.600 0.203 0.000 1.024 220 S CA 1.291 59.597 58.200 0.178 0.000 0.951 220 S CB -0.115 63.249 63.200 0.273 0.000 0.796 220 S HN 0.849 nan 8.310 nan 0.000 0.498 221 T N -0.245 114.386 114.554 0.127 0.000 3.038 221 T HA 0.243 4.593 4.350 0.000 0.000 0.244 221 T C 1.441 176.198 174.700 0.094 0.000 1.016 221 T CA 0.026 62.211 62.100 0.142 0.000 1.098 221 T CB -0.244 68.665 68.868 0.069 0.000 0.954 221 T HN 0.207 nan 8.240 nan 0.000 0.469 222 E N 2.200 122.421 120.200 0.035 0.000 2.106 222 E HA -0.029 4.321 4.350 0.000 0.000 0.192 222 E C -0.697 175.841 176.600 -0.104 0.000 0.984 222 E CA 1.139 57.533 56.400 -0.011 0.000 0.806 222 E CB -1.046 28.704 29.700 0.082 0.000 0.750 222 E HN 0.453 nan 8.360 nan 0.000 0.458 223 P HA -0.179 nan 4.420 nan 0.000 0.216 223 P C 0.762 177.991 177.300 -0.119 0.000 1.150 223 P CA 1.281 64.274 63.100 -0.178 0.000 0.837 223 P CB -0.099 31.453 31.700 -0.245 0.000 0.786 224 Y N -1.042 119.324 120.300 0.110 0.000 2.200 224 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 224 Y C 2.356 178.245 175.900 -0.018 0.000 1.137 224 Y CA 0.802 58.965 58.100 0.105 0.000 1.163 224 Y CB -1.371 37.039 38.460 -0.082 0.000 0.988 224 Y HN -0.106 nan 8.280 nan 0.000 0.518 225 I N -1.073 119.501 120.570 0.007 0.000 2.179 225 I HA -0.276 3.894 4.170 0.000 0.000 0.242 225 I C 2.154 178.106 176.117 -0.275 0.000 1.088 225 I CA 1.130 62.320 61.300 -0.182 0.000 1.357 225 I CB -0.630 37.278 38.000 -0.153 0.000 1.051 225 I HN 0.016 nan 8.210 nan 0.000 0.409 226 V N 1.014 120.790 119.914 -0.229 0.000 2.343 226 V HA -0.282 3.838 4.120 0.000 0.000 0.247 226 V C 2.733 178.783 176.094 -0.074 0.000 1.051 226 V CA 1.948 64.115 62.300 -0.222 0.000 1.036 226 V CB -1.009 30.451 31.823 -0.605 0.000 0.654 226 V HN 0.497 nan 8.190 nan 0.000 0.451 227 A N -0.628 122.161 122.820 -0.053 0.000 1.908 227 A HA -0.323 3.997 4.320 0.000 0.000 0.218 227 A C 2.099 179.807 177.584 0.207 0.000 1.181 227 A CA 2.450 54.499 52.037 0.021 0.000 0.627 227 A CB -0.852 18.037 19.000 -0.185 0.000 0.818 227 A HN 0.711 nan 8.150 nan 0.000 0.445 228 H N -0.977 118.152 119.070 0.098 0.000 2.321 228 H HA -0.130 4.426 4.556 0.000 0.000 0.300 228 H C 1.906 177.349 175.328 0.192 0.000 1.087 228 H CA 2.278 58.406 56.048 0.132 0.000 1.319 228 H CB -0.333 29.387 29.762 -0.070 0.000 1.379 228 H HN 0.770 nan 8.280 nan 0.000 0.501 229 H N -0.705 118.504 119.070 0.232 0.000 2.389 229 H HA -0.090 4.466 4.556 0.000 0.000 0.299 229 H C 2.272 177.762 175.328 0.269 0.000 1.081 229 H CA 0.872 57.039 56.048 0.198 0.000 1.345 229 H CB 0.239 30.117 29.762 0.194 0.000 1.393 229 H HN 0.493 nan 8.280 nan 0.000 0.520 230 Q N 0.552 120.570 119.800 0.365 0.000 2.061 230 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 230 Q C 2.359 178.505 176.000 0.243 0.000 0.984 230 Q CA 1.237 57.170 55.803 0.217 0.000 0.846 230 Q CB -0.046 28.646 28.738 -0.077 0.000 0.902 230 Q HN 0.485 nan 8.270 nan 0.000 0.421 231 L N 0.275 121.646 121.223 0.245 0.000 2.046 231 L HA -0.216 4.124 4.340 0.000 0.000 0.208 231 L C 2.312 179.348 176.870 0.277 0.000 1.077 231 L CA 0.947 55.945 54.840 0.263 0.000 0.747 231 L CB -0.354 41.876 42.059 0.284 0.000 0.896 231 L HN 0.250 nan 8.230 nan 0.000 0.432 232 L N -0.720 120.640 121.223 0.229 0.000 2.056 232 L HA -0.181 4.159 4.340 0.000 0.000 0.207 232 L C 2.858 179.857 176.870 0.215 0.000 1.078 232 L CA 1.168 56.125 54.840 0.194 0.000 0.749 232 L CB -0.759 41.396 42.059 0.160 0.000 0.901 232 L HN 0.236 nan 8.230 nan 0.000 0.433 233 A N -0.352 122.634 122.820 0.276 0.000 1.898 233 A HA -0.288 4.032 4.320 0.000 0.000 0.216 233 A C 2.116 179.965 177.584 0.442 0.000 1.181 233 A CA 1.883 54.132 52.037 0.353 0.000 0.620 233 A CB -0.876 18.349 19.000 0.375 0.000 0.819 233 A HN 0.586 nan 8.150 nan 0.000 0.442 234 H N 0.174 119.441 119.070 0.328 0.000 2.289 234 H HA -0.058 4.498 4.556 0.000 0.000 0.296 234 H C 2.063 177.509 175.328 0.196 0.000 1.091 234 H CA 2.484 58.709 56.048 0.295 0.000 1.274 234 H CB -0.348 29.523 29.762 0.182 0.000 1.364 234 H HN 0.358 nan 8.280 nan 0.000 0.490 235 A N 0.253 123.080 122.820 0.012 0.000 1.930 235 A HA -0.135 4.185 4.320 0.000 0.000 0.217 235 A C 2.324 179.871 177.584 -0.061 0.000 1.175 235 A CA 1.765 53.758 52.037 -0.073 0.000 0.627 235 A CB -0.566 18.483 19.000 0.083 0.000 0.815 235 A HN 0.459 nan 8.150 nan 0.000 0.443 236 K N -0.249 120.160 120.400 0.016 0.000 2.057 236 K HA -0.055 4.265 4.320 0.000 0.000 0.207 236 K C 1.647 178.235 176.600 -0.019 0.000 1.049 236 K CA 1.677 57.972 56.287 0.014 0.000 0.931 236 K CB -0.477 32.051 32.500 0.047 0.000 0.714 236 K HN 0.183 nan 8.250 nan 0.000 0.440 237 V N -0.133 119.756 119.914 -0.042 0.000 2.427 237 V HA -0.186 3.934 4.120 0.000 0.000 0.248 237 V C 2.144 178.216 176.094 -0.035 0.000 1.051 237 V CA 1.499 63.750 62.300 -0.081 0.000 1.048 237 V CB -0.140 31.560 31.823 -0.206 0.000 0.666 237 V HN 0.132 nan 8.190 nan 0.000 0.456 238 V N 0.489 120.316 119.914 -0.145 0.000 2.358 238 V HA -0.289 3.831 4.120 0.000 0.000 0.246 238 V C 2.266 178.342 176.094 -0.028 0.000 1.047 238 V CA 2.414 64.647 62.300 -0.111 0.000 1.035 238 V CB -0.667 31.028 31.823 -0.214 0.000 0.658 238 V HN 0.682 nan 8.190 nan 0.000 0.452 239 D N -0.098 120.278 120.400 -0.040 0.000 2.117 239 D HA -0.211 4.429 4.640 0.000 0.000 0.197 239 D C 2.011 178.307 176.300 -0.006 0.000 0.987 239 D CA 1.419 55.405 54.000 -0.024 0.000 0.829 239 D CB -0.116 40.670 40.800 -0.024 0.000 0.961 239 D HN 0.299 nan 8.370 nan 0.000 0.460 240 L N -0.405 120.835 121.223 0.028 0.000 2.012 240 L HA -0.155 4.185 4.340 0.000 0.000 0.210 240 L C 2.082 179.020 176.870 0.114 0.000 1.073 240 L CA 1.690 56.578 54.840 0.081 0.000 0.748 240 L CB -1.092 41.049 42.059 0.137 0.000 0.891 240 L HN 0.204 nan 8.230 nan 0.000 0.431 241 Y N 0.523 120.761 120.300 -0.104 0.000 2.145 241 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 241 Y C 2.621 178.403 175.900 -0.197 0.000 1.145 241 Y CA 1.972 59.851 58.100 -0.368 0.000 1.148 241 Y CB -0.146 37.863 38.460 -0.752 0.000 0.981 241 Y HN 0.160 nan 8.280 nan 0.000 0.507 242 R N -0.179 120.239 120.500 -0.135 0.000 2.193 242 R HA -0.041 4.299 4.340 0.000 0.000 0.213 242 R C 1.978 178.178 176.300 -0.167 0.000 1.055 242 R CA 1.197 57.194 56.100 -0.171 0.000 0.995 242 R CB -0.065 30.198 30.300 -0.062 0.000 0.893 242 R HN 0.343 nan 8.270 nan 0.000 0.459 243 K N -0.393 119.930 120.400 -0.129 0.000 2.276 243 K HA 0.090 4.410 4.320 0.000 0.000 0.198 243 K C 1.019 177.523 176.600 -0.161 0.000 1.052 243 K CA 0.497 56.712 56.287 -0.119 0.000 0.984 243 K CB 0.335 32.786 32.500 -0.081 0.000 0.836 243 K HN 0.024 nan 8.250 nan 0.000 0.490 244 N N -0.688 117.888 118.700 -0.207 0.000 2.227 244 N HA 0.051 4.791 4.740 0.000 0.000 0.196 244 N C -0.049 175.061 175.510 -0.666 0.000 1.142 244 N CA 0.514 53.336 53.050 -0.381 0.000 0.887 244 N CB 0.618 38.862 38.487 -0.405 0.000 1.022 244 N HN 0.108 nan 8.380 nan 0.000 0.500 245 Y N -0.610 119.490 120.300 -0.334 0.000 2.706 245 Y HA 0.236 4.786 4.550 0.000 0.000 0.255 245 Y C 1.797 177.239 175.900 -0.763 0.000 1.163 245 Y CA -0.284 57.471 58.100 -0.575 0.000 1.174 245 Y CB 0.495 38.490 38.460 -0.774 0.000 1.200 245 Y HN -0.104 nan 8.280 nan 0.000 0.544 246 T N -0.367 113.955 114.554 -0.388 0.000 2.881 246 T HA -0.209 4.141 4.350 0.000 0.000 0.270 246 T C 1.966 176.534 174.700 -0.221 0.000 1.068 246 T CA 2.082 63.995 62.100 -0.311 0.000 1.131 246 T CB -0.250 68.508 68.868 -0.185 0.000 0.871 246 T HN 0.658 nan 8.240 nan 0.000 0.479 247 H N 0.011 118.985 119.070 -0.160 0.000 2.521 247 H HA 0.067 4.623 4.556 0.000 0.000 0.286 247 H C 1.769 177.063 175.328 -0.057 0.000 1.034 247 H CA 0.869 56.860 56.048 -0.095 0.000 1.278 247 H CB -0.384 29.326 29.762 -0.086 0.000 1.386 247 H HN 0.524 nan 8.280 nan 0.000 0.567 248 Q N 0.638 120.124 119.800 -0.523 0.000 2.378 248 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 248 Q C 1.059 176.985 176.000 -0.124 0.000 0.954 248 Q CA 0.430 56.079 55.803 -0.256 0.000 0.901 248 Q CB 0.328 28.925 28.738 -0.235 0.000 0.981 248 Q HN 0.764 nan 8.270 nan 0.000 0.483 249 G N 0.829 109.544 108.800 -0.141 0.000 2.246 249 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 249 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 249 G C 0.182 175.030 174.900 -0.087 0.000 1.055 249 G CA 0.069 45.115 45.100 -0.090 0.000 0.851 249 G HN 0.499 nan 8.290 nan 0.000 0.500 250 G N -1.199 107.582 108.800 -0.031 0.000 2.820 250 G HA2 0.758 4.718 3.960 0.000 0.000 0.291 250 G HA3 0.758 4.718 3.960 0.000 0.000 0.291 250 G C -0.410 174.566 174.900 0.127 0.000 1.323 250 G CA -0.830 44.273 45.100 0.006 0.000 1.055 250 G HN 0.392 nan 8.290 nan 0.000 0.520 251 K N -0.827 119.605 120.400 0.054 0.000 2.426 251 K HA 0.618 4.938 4.320 0.000 0.000 0.251 251 K C -1.450 175.326 176.600 0.294 0.000 0.941 251 K CA -0.591 55.830 56.287 0.224 0.000 0.808 251 K CB 3.020 35.646 32.500 0.211 0.000 1.265 251 K HN 0.391 nan 8.250 nan 0.000 0.432 252 I N 0.139 120.834 120.570 0.207 0.000 2.865 252 I HA 0.705 4.875 4.170 0.000 0.000 0.302 252 I C -1.015 174.945 176.117 -0.263 0.000 1.140 252 I CA -0.275 61.011 61.300 -0.023 0.000 1.021 252 I CB 2.219 40.034 38.000 -0.309 0.000 1.233 252 I HN 0.766 nan 8.210 nan 0.000 0.427 253 G N 5.152 113.684 108.800 -0.446 0.000 2.623 253 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 253 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 253 G C -3.337 171.495 174.900 -0.114 0.000 1.437 253 G CA -0.873 43.995 45.100 -0.386 0.000 0.798 253 G HN 0.349 nan 8.290 nan 0.000 0.488 254 P HA 0.405 nan 4.420 nan 0.000 0.278 254 P C -0.506 176.724 177.300 -0.116 0.000 1.266 254 P CA -0.066 62.968 63.100 -0.110 0.000 0.807 254 P CB 1.392 32.863 31.700 -0.381 0.000 1.094 255 T N 1.941 116.432 114.554 -0.104 0.000 2.779 255 T HA 0.455 4.805 4.350 0.000 0.000 0.280 255 T C 0.179 174.789 174.700 -0.151 0.000 0.987 255 T CA -0.338 61.703 62.100 -0.099 0.000 0.966 255 T CB 0.250 69.064 68.868 -0.090 0.000 0.933 255 T HN 0.235 nan 8.240 nan 0.000 0.442 256 M N 3.086 122.618 119.600 -0.114 0.000 2.363 256 M HA 0.469 4.949 4.480 0.000 0.000 0.343 256 M C -0.243 176.032 176.300 -0.041 0.000 1.165 256 M CA -1.168 54.077 55.300 -0.091 0.000 1.046 256 M CB 1.561 34.170 32.600 0.015 0.000 1.648 256 M HN 0.520 nan 8.290 nan 0.000 0.452 257 I N 3.279 123.831 120.570 -0.031 0.000 2.416 257 I HA 0.271 4.441 4.170 0.000 0.000 0.288 257 I C 0.130 176.378 176.117 0.218 0.000 1.051 257 I CA 0.391 61.730 61.300 0.066 0.000 1.375 257 I CB 0.816 38.866 38.000 0.083 0.000 1.407 257 I HN 0.773 nan 8.210 nan 0.000 0.516 258 T N 5.499 120.215 114.554 0.270 0.000 2.918 258 T HA 0.776 5.126 4.350 0.000 0.000 0.286 258 T C -0.150 174.742 174.700 0.320 0.000 1.026 258 T CA -0.901 61.466 62.100 0.445 0.000 1.031 258 T CB 1.484 70.587 68.868 0.391 0.000 1.046 258 T HN 0.683 nan 8.240 nan 0.000 0.479 259 R N 0.243 120.878 120.500 0.224 0.000 2.774 259 R HA 0.444 4.784 4.340 0.000 0.000 0.272 259 R C -1.270 174.989 176.300 -0.068 0.000 1.000 259 R CA -0.942 55.055 56.100 -0.173 0.000 0.906 259 R CB 2.278 32.036 30.300 -0.903 0.000 1.227 259 R HN 0.763 nan 8.270 nan 0.000 0.468 260 W N 2.234 123.376 121.300 -0.264 0.000 2.415 260 W HA 0.506 5.166 4.660 0.000 0.000 0.355 260 W C -1.357 174.695 176.519 -0.779 0.000 1.161 260 W CA -0.487 56.669 57.345 -0.315 0.000 1.315 260 W CB 1.215 30.674 29.460 -0.002 0.000 1.261 260 W HN 0.365 nan 8.180 nan 0.000 0.636 261 F N 3.115 122.584 119.950 -0.801 0.000 2.556 261 F HA 0.514 5.041 4.527 0.000 0.000 0.314 261 F C -0.363 175.007 175.800 -0.718 0.000 1.106 261 F CA -0.730 56.895 58.000 -0.625 0.000 0.911 261 F CB 1.382 40.074 39.000 -0.514 0.000 1.190 261 F HN -0.070 nan 8.300 nan 0.000 0.448 262 L N 3.520 124.623 121.223 -0.201 0.000 2.354 262 L HA 0.636 4.976 4.340 0.000 0.000 0.264 262 L C -2.603 174.356 176.870 0.149 0.000 1.008 262 L CA -2.382 52.429 54.840 -0.048 0.000 0.819 262 L CB 2.649 44.700 42.059 -0.013 0.000 1.339 262 L HN 0.292 nan 8.230 nan 0.000 0.420 263 P HA 0.001 nan 4.420 nan 0.000 0.271 263 P C -0.125 177.299 177.300 0.206 0.000 1.216 263 P CA -0.081 63.108 63.100 0.147 0.000 0.771 263 P CB 0.396 32.140 31.700 0.073 0.000 0.864 264 Y N 3.367 123.687 120.300 0.033 0.000 2.207 264 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 264 Y C 0.463 176.244 175.900 -0.199 0.000 1.156 264 Y CA 1.537 59.550 58.100 -0.144 0.000 1.182 264 Y CB 0.144 38.556 38.460 -0.081 0.000 0.979 264 Y HN 0.264 nan 8.280 nan 0.000 0.521 265 N N 0.724 119.379 118.700 -0.073 0.000 2.549 265 N HA 0.069 4.809 4.740 0.000 0.000 0.281 265 N C -0.804 174.676 175.510 -0.050 0.000 1.084 265 N CA -0.020 52.943 53.050 -0.146 0.000 0.862 265 N CB 0.794 39.232 38.487 -0.082 0.000 1.333 265 N HN 0.334 nan 8.380 nan 0.000 0.523 266 D N 1.322 121.684 120.400 -0.064 0.000 2.352 266 D HA -0.053 4.587 4.640 0.000 0.000 0.232 266 D C 0.886 177.176 176.300 -0.016 0.000 1.055 266 D CA 0.456 54.446 54.000 -0.016 0.000 0.891 266 D CB -0.148 40.653 40.800 0.002 0.000 0.897 266 D HN 0.491 nan 8.370 nan 0.000 0.529 267 T N -3.953 110.584 114.554 -0.029 0.000 3.084 267 T HA 0.117 4.467 4.350 0.000 0.000 0.270 267 T C -0.082 174.606 174.700 -0.019 0.000 1.008 267 T CA -0.630 61.456 62.100 -0.023 0.000 0.900 267 T CB 0.041 68.893 68.868 -0.028 0.000 1.084 267 T HN -0.027 nan 8.240 nan 0.000 0.538 268 D N 1.847 122.241 120.400 -0.009 0.000 2.349 268 D HA 0.268 4.908 4.640 0.000 0.000 0.232 268 D C 1.559 177.845 176.300 -0.023 0.000 1.071 268 D CA -1.021 52.982 54.000 0.005 0.000 0.832 268 D CB 1.446 42.280 40.800 0.057 0.000 1.086 268 D HN 0.300 nan 8.370 nan 0.000 0.504 269 R N 3.615 124.050 120.500 -0.108 0.000 2.127 269 R HA -0.173 4.167 4.340 0.000 0.000 0.238 269 R C 0.876 177.069 176.300 -0.178 0.000 1.134 269 R CA 1.057 57.055 56.100 -0.170 0.000 0.975 269 R CB -0.531 29.615 30.300 -0.256 0.000 0.865 269 R HN 0.513 nan 8.270 nan 0.000 0.447 270 H N 0.532 119.603 119.070 0.003 0.000 2.389 270 H HA 0.067 4.623 4.556 0.000 0.000 0.299 270 H C 2.105 177.431 175.328 -0.004 0.000 1.081 270 H CA 1.567 57.613 56.048 -0.004 0.000 1.345 270 H CB 0.011 29.770 29.762 -0.006 0.000 1.393 270 H HN 0.264 nan 8.280 nan 0.000 0.520 271 S N 0.393 116.168 115.700 0.126 0.000 2.383 271 S HA -0.046 4.424 4.470 0.000 0.000 0.227 271 S C 2.393 177.021 174.600 0.046 0.000 1.026 271 S CA 0.453 58.706 58.200 0.089 0.000 0.981 271 S CB -0.114 63.159 63.200 0.122 0.000 0.818 271 S HN 0.226 nan 8.310 nan 0.000 0.472 272 I N 1.606 122.192 120.570 0.026 0.000 2.208 272 I HA -0.240 3.930 4.170 0.000 0.000 0.245 272 I C 2.635 178.750 176.117 -0.004 0.000 1.097 272 I CA 1.188 62.493 61.300 0.007 0.000 1.363 272 I CB -0.432 37.567 38.000 -0.002 0.000 1.051 272 I HN 0.261 nan 8.210 nan 0.000 0.413 273 A N 0.637 123.457 122.820 -0.001 0.000 1.902 273 A HA -0.156 4.164 4.320 0.000 0.000 0.217 273 A C 2.533 180.113 177.584 -0.007 0.000 1.181 273 A CA 1.808 53.847 52.037 0.003 0.000 0.623 273 A CB -0.837 18.173 19.000 0.016 0.000 0.818 273 A HN 0.435 nan 8.150 nan 0.000 0.443 274 A N -0.995 121.817 122.820 -0.013 0.000 1.972 274 A HA -0.071 4.249 4.320 0.000 0.000 0.219 274 A C 2.268 179.788 177.584 -0.106 0.000 1.169 274 A CA 2.229 54.231 52.037 -0.059 0.000 0.635 274 A CB -1.154 17.813 19.000 -0.054 0.000 0.810 274 A HN 0.437 nan 8.150 nan 0.000 0.446 275 T N -0.060 114.444 114.554 -0.083 0.000 2.777 275 T HA -0.093 4.257 4.350 0.000 0.000 0.266 275 T C 1.782 176.384 174.700 -0.163 0.000 1.040 275 T CA 1.442 63.465 62.100 -0.130 0.000 1.141 275 T CB -0.172 68.650 68.868 -0.076 0.000 0.868 275 T HN 0.462 nan 8.240 nan 0.000 0.444 276 E N 1.275 121.424 120.200 -0.084 0.000 2.107 276 E HA 0.012 4.362 4.350 0.000 0.000 0.191 276 E C 2.434 179.031 176.600 -0.004 0.000 0.982 276 E CA 0.666 57.041 56.400 -0.042 0.000 0.809 276 E CB -0.219 29.486 29.700 0.007 0.000 0.756 276 E HN 0.456 nan 8.360 nan 0.000 0.459 277 R N 0.001 120.504 120.500 0.005 0.000 2.096 277 R HA -0.043 4.297 4.340 0.000 0.000 0.235 277 R C 2.292 178.647 176.300 0.090 0.000 1.127 277 R CA 1.065 57.227 56.100 0.103 0.000 0.968 277 R CB -0.188 30.149 30.300 0.062 0.000 0.861 277 R HN 0.150 nan 8.270 nan 0.000 0.440 278 M N 0.939 120.433 119.600 -0.178 0.000 2.159 278 M HA -0.139 4.341 4.480 0.000 0.000 0.263 278 M C 1.860 177.976 176.300 -0.307 0.000 1.063 278 M CA 1.665 56.695 55.300 -0.450 0.000 1.110 278 M CB -0.557 31.348 32.600 -1.159 0.000 1.374 278 M HN 0.046 nan 8.290 nan 0.000 0.411 279 K N -0.265 120.037 120.400 -0.163 0.000 2.063 279 K HA -0.160 4.160 4.320 0.000 0.000 0.208 279 K C 1.932 178.704 176.600 0.286 0.000 1.048 279 K CA 1.069 57.425 56.287 0.117 0.000 0.928 279 K CB -0.097 32.399 32.500 -0.008 0.000 0.713 279 K HN 0.306 nan 8.250 nan 0.000 0.442 280 E N 0.152 120.488 120.200 0.226 0.000 2.072 280 E HA -0.131 4.219 4.350 0.000 0.000 0.191 280 E C 1.961 178.678 176.600 0.194 0.000 0.985 280 E CA 1.200 57.726 56.400 0.209 0.000 0.801 280 E CB -0.139 29.623 29.700 0.105 0.000 0.750 280 E HN 0.276 nan 8.360 nan 0.000 0.452 281 F N -0.684 119.350 119.950 0.139 0.000 2.367 281 F HA -0.042 4.486 4.527 0.000 0.000 0.298 281 F C 2.037 178.086 175.800 0.415 0.000 1.094 281 F CA 0.561 58.650 58.000 0.148 0.000 1.409 281 F CB -0.050 38.972 39.000 0.037 0.000 1.064 281 F HN -0.024 nan 8.300 nan 0.000 0.528 282 F N -0.410 119.792 119.950 0.421 0.000 2.243 282 F HA 0.078 4.605 4.527 0.000 0.000 0.287 282 F C 1.743 177.843 175.800 0.499 0.000 1.067 282 F CA 1.293 59.538 58.000 0.409 0.000 1.304 282 F CB -0.124 39.010 39.000 0.223 0.000 1.087 282 F HN -0.250 nan 8.300 nan 0.000 0.513 283 L N -1.023 120.581 121.223 0.635 0.000 2.200 283 L HA 0.188 4.528 4.340 0.000 0.000 0.200 283 L C 2.621 179.747 176.870 0.427 0.000 1.072 283 L CA 0.964 56.134 54.840 0.551 0.000 0.787 283 L CB -1.320 41.125 42.059 0.643 0.000 0.957 283 L HN 0.211 nan 8.230 nan 0.000 0.459 284 G N -0.649 108.403 108.800 0.420 0.000 2.443 284 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 284 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 284 G C 1.262 176.328 174.900 0.277 0.000 1.131 284 G CA 0.007 45.306 45.100 0.331 0.000 0.775 284 G HN 0.369 nan 8.290 nan 0.000 0.547 285 W N 1.298 122.602 121.300 0.008 0.000 2.325 285 W HA -0.068 4.592 4.660 0.000 0.000 0.299 285 W C 1.643 177.932 176.519 -0.384 0.000 1.215 285 W CA 1.104 58.324 57.345 -0.209 0.000 1.244 285 W CB -0.576 28.647 29.460 -0.396 0.000 1.140 285 W HN 0.256 nan 8.180 nan 0.000 0.523 286 F N -1.651 118.466 119.950 0.278 0.000 2.500 286 F HA 0.001 4.528 4.527 0.000 0.000 0.285 286 F C 2.298 178.081 175.800 -0.029 0.000 1.088 286 F CA 0.626 58.658 58.000 0.054 0.000 1.432 286 F CB -1.115 37.832 39.000 -0.087 0.000 1.131 286 F HN -0.334 nan 8.300 nan 0.000 0.582 287 M N 0.367 119.991 119.600 0.039 0.000 2.419 287 M HA 0.102 4.582 4.480 0.000 0.000 0.264 287 M C 2.399 178.597 176.300 -0.170 0.000 1.082 287 M CA 1.007 56.121 55.300 -0.310 0.000 1.119 287 M CB -1.841 30.133 32.600 -1.043 0.000 1.398 287 M HN 0.245 nan 8.290 nan 0.000 0.453 288 G N 1.554 110.379 108.800 0.042 0.000 2.433 288 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 288 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 288 G C -0.967 173.943 174.900 0.016 0.000 1.186 288 G CA 0.404 45.574 45.100 0.117 0.000 0.779 288 G HN 0.321 nan 8.290 nan 0.000 0.543 289 P HA -0.031 nan 4.420 nan 0.000 0.215 289 P C 2.013 179.229 177.300 -0.139 0.000 1.153 289 P CA 0.729 63.691 63.100 -0.231 0.000 0.853 289 P CB -0.126 31.407 31.700 -0.278 0.000 0.788 290 L N -1.294 119.910 121.223 -0.033 0.000 2.201 290 L HA -0.105 4.235 4.340 0.000 0.000 0.212 290 L C 2.122 179.098 176.870 0.176 0.000 1.105 290 L CA 1.974 56.854 54.840 0.067 0.000 0.775 290 L CB -1.141 40.919 42.059 0.002 0.000 0.913 290 L HN 0.180 nan 8.230 nan 0.000 0.440 291 T N -6.286 108.345 114.554 0.129 0.000 2.990 291 T HA 0.070 4.420 4.350 0.000 0.000 0.250 291 T C 1.300 176.046 174.700 0.076 0.000 1.041 291 T CA 0.332 62.551 62.100 0.199 0.000 1.010 291 T CB 0.140 69.256 68.868 0.414 0.000 1.003 291 T HN 0.102 nan 8.240 nan 0.000 0.499 292 N N 0.010 118.735 118.700 0.042 0.000 2.113 292 N HA 0.288 5.028 4.740 0.000 0.000 0.223 292 N C 1.237 176.705 175.510 -0.071 0.000 1.310 292 N CA 0.792 53.845 53.050 0.005 0.000 0.896 292 N CB 0.756 39.289 38.487 0.078 0.000 1.097 292 N HN 0.463 nan 8.380 nan 0.000 0.507 293 G N 0.360 109.064 108.800 -0.161 0.000 2.143 293 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 293 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 293 G C 0.003 174.690 174.900 -0.355 0.000 0.991 293 G CA 0.897 45.801 45.100 -0.327 0.000 0.689 293 G HN 0.724 nan 8.290 nan 0.000 0.522 294 T N -2.931 111.503 114.554 -0.200 0.000 2.900 294 T HA 0.648 4.998 4.350 0.000 0.000 0.303 294 T C -0.269 174.422 174.700 -0.015 0.000 1.142 294 T CA -1.048 61.027 62.100 -0.040 0.000 1.007 294 T CB 2.006 70.908 68.868 0.056 0.000 1.156 294 T HN 0.364 nan 8.240 nan 0.000 0.490 295 Y N 1.291 121.731 120.300 0.233 0.000 2.314 295 Y HA 0.432 4.982 4.550 0.000 0.000 0.334 295 Y C -1.990 173.939 175.900 0.049 0.000 1.266 295 Y CA -1.747 56.437 58.100 0.140 0.000 1.391 295 Y CB -0.100 38.416 38.460 0.095 0.000 1.306 295 Y HN 0.472 nan 8.280 nan 0.000 0.558 296 P HA -0.043 nan 4.420 nan 0.000 0.267 296 P C 0.163 177.472 177.300 0.014 0.000 1.200 296 P CA 0.028 63.170 63.100 0.070 0.000 0.772 296 P CB 0.720 32.424 31.700 0.006 0.000 0.855 297 Q N 2.549 122.363 119.800 0.023 0.000 2.124 297 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 297 Q C 1.575 177.557 176.000 -0.030 0.000 0.977 297 Q CA 1.582 57.389 55.803 0.007 0.000 0.850 297 Q CB -1.021 27.731 28.738 0.023 0.000 0.901 297 Q HN 0.423 nan 8.270 nan 0.000 0.429 298 I N -0.497 120.048 120.570 -0.042 0.000 2.361 298 I HA -0.217 3.953 4.170 0.000 0.000 0.251 298 I C 1.739 177.777 176.117 -0.132 0.000 1.133 298 I CA 1.423 62.706 61.300 -0.029 0.000 1.413 298 I CB -0.118 37.914 38.000 0.054 0.000 1.073 298 I HN 0.307 nan 8.210 nan 0.000 0.424 299 M N -0.646 118.729 119.600 -0.375 0.000 2.156 299 M HA -0.137 4.343 4.480 0.000 0.000 0.264 299 M C 2.293 178.416 176.300 -0.294 0.000 1.067 299 M CA 1.697 56.671 55.300 -0.544 0.000 1.131 299 M CB -0.435 31.709 32.600 -0.759 0.000 1.368 299 M HN 0.179 nan 8.290 nan 0.000 0.416 300 I N 0.634 121.101 120.570 -0.171 0.000 2.163 300 I HA -0.333 3.837 4.170 0.000 0.000 0.243 300 I C 1.869 177.925 176.117 -0.101 0.000 1.085 300 I CA 1.287 62.520 61.300 -0.112 0.000 1.347 300 I CB -0.580 37.405 38.000 -0.025 0.000 1.044 300 I HN 0.278 nan 8.210 nan 0.000 0.408 301 D N 0.131 120.491 120.400 -0.066 0.000 2.117 301 D HA -0.118 4.522 4.640 0.000 0.000 0.198 301 D C 2.249 178.525 176.300 -0.040 0.000 0.982 301 D CA 1.565 55.541 54.000 -0.040 0.000 0.828 301 D CB -0.387 40.406 40.800 -0.011 0.000 0.967 301 D HN 0.276 nan 8.370 nan 0.000 0.464 302 T N 0.303 114.848 114.554 -0.015 0.000 2.851 302 T HA -0.011 4.339 4.350 0.000 0.000 0.262 302 T C 2.189 176.855 174.700 -0.058 0.000 1.043 302 T CA 0.492 62.601 62.100 0.014 0.000 1.140 302 T CB -0.042 68.929 68.868 0.170 0.000 0.872 302 T HN -0.042 nan 8.240 nan 0.000 0.446 303 V N 0.721 120.550 119.914 -0.141 0.000 2.719 303 V HA 0.179 4.299 4.120 0.000 0.000 0.252 303 V C 2.067 177.999 176.094 -0.269 0.000 1.065 303 V CA 0.805 62.929 62.300 -0.294 0.000 1.086 303 V CB -1.571 29.869 31.823 -0.638 0.000 0.700 303 V HN 0.707 nan 8.190 nan 0.000 0.467 304 G N 0.970 109.648 108.800 -0.204 0.000 2.611 304 G HA2 -0.401 3.560 3.960 0.000 0.000 0.301 304 G HA3 -0.401 3.560 3.960 0.000 0.000 0.301 304 G C 0.723 175.517 174.900 -0.176 0.000 1.233 304 G CA 0.691 45.699 45.100 -0.155 0.000 0.993 304 G HN 0.421 nan 8.290 nan 0.000 0.553 305 E N 0.770 120.885 120.200 -0.141 0.000 2.338 305 E HA -0.040 4.310 4.350 0.000 0.000 0.197 305 E C 2.577 179.082 176.600 -0.159 0.000 1.007 305 E CA 0.738 57.060 56.400 -0.129 0.000 0.849 305 E CB -0.061 29.583 29.700 -0.093 0.000 0.774 305 E HN 0.471 nan 8.360 nan 0.000 0.506 306 R N 0.282 120.661 120.500 -0.201 0.000 2.307 306 R HA 0.040 4.380 4.340 0.000 0.000 0.199 306 R C 0.154 176.233 176.300 -0.369 0.000 1.000 306 R CA 0.053 56.019 56.100 -0.223 0.000 1.023 306 R CB 0.062 30.249 30.300 -0.189 0.000 0.908 306 R HN 0.001 nan 8.270 nan 0.000 0.473 307 L N 2.069 123.037 121.223 -0.425 0.000 2.257 307 L HA 0.358 4.698 4.340 0.000 0.000 0.290 307 L C -2.394 174.266 176.870 -0.349 0.000 1.044 307 L CA -2.483 52.054 54.840 -0.505 0.000 0.810 307 L CB 1.020 42.735 42.059 -0.573 0.000 1.193 307 L HN -0.193 nan 8.230 nan 0.000 0.425 308 P HA 0.208 nan 4.420 nan 0.000 0.269 308 P C -1.031 176.030 177.300 -0.399 0.000 1.215 308 P CA -0.149 62.642 63.100 -0.515 0.000 0.780 308 P CB 0.632 31.709 31.700 -1.039 0.000 0.898 309 S N 0.824 116.352 115.700 -0.286 0.000 2.565 309 S HA 0.537 5.007 4.470 0.000 0.000 0.290 309 S C -0.402 174.152 174.600 -0.076 0.000 1.150 309 S CA -0.348 57.796 58.200 -0.093 0.000 1.058 309 S CB 0.210 63.408 63.200 -0.003 0.000 1.032 309 S HN 0.187 nan 8.310 nan 0.000 0.510 310 F N 1.990 122.076 119.950 0.227 0.000 2.394 310 F HA 0.365 4.892 4.527 0.000 0.000 0.340 310 F C 1.378 177.241 175.800 0.106 0.000 1.105 310 F CA -0.632 57.483 58.000 0.192 0.000 1.124 310 F CB 0.822 39.873 39.000 0.085 0.000 1.145 310 F HN 0.582 nan 8.300 nan 0.000 0.505 311 S N 2.513 118.374 115.700 0.267 0.000 2.608 311 S HA 0.250 4.720 4.470 0.000 0.000 0.261 311 S C -1.986 172.702 174.600 0.146 0.000 1.314 311 S CA -1.001 57.297 58.200 0.163 0.000 0.992 311 S CB 1.062 64.337 63.200 0.125 0.000 0.935 311 S HN 0.389 nan 8.310 nan 0.000 0.564 312 P HA -0.121 nan 4.420 nan 0.000 0.215 312 P C 1.478 178.807 177.300 0.048 0.000 1.153 312 P CA 1.432 64.569 63.100 0.061 0.000 0.853 312 P CB 0.022 31.747 31.700 0.042 0.000 0.788 313 E N 0.141 120.372 120.200 0.052 0.000 2.051 313 E HA -0.230 4.121 4.350 0.000 0.000 0.192 313 E C 1.800 178.426 176.600 0.045 0.000 0.991 313 E CA 1.227 57.650 56.400 0.039 0.000 0.799 313 E CB -0.268 29.456 29.700 0.041 0.000 0.748 313 E HN 0.261 nan 8.360 nan 0.000 0.449 314 E N 0.093 120.348 120.200 0.093 0.000 2.077 314 E HA -0.172 4.178 4.350 0.000 0.000 0.193 314 E C 2.146 178.752 176.600 0.010 0.000 0.989 314 E CA 1.111 57.585 56.400 0.123 0.000 0.800 314 E CB -0.137 29.736 29.700 0.288 0.000 0.746 314 E HN 0.130 nan 8.360 nan 0.000 0.452 315 S N 0.960 116.653 115.700 -0.011 0.000 2.368 315 S HA -0.241 4.229 4.470 0.000 0.000 0.225 315 S C 1.880 176.386 174.600 -0.157 0.000 1.030 315 S CA 1.833 59.918 58.200 -0.191 0.000 0.999 315 S CB -0.269 62.891 63.200 -0.067 0.000 0.844 315 S HN 0.235 nan 8.310 nan 0.000 0.459 316 N N 0.253 118.911 118.700 -0.071 0.000 2.244 316 N HA -0.045 4.695 4.740 0.000 0.000 0.183 316 N C 1.680 177.155 175.510 -0.059 0.000 1.016 316 N CA 1.187 54.202 53.050 -0.059 0.000 0.866 316 N CB -0.395 38.073 38.487 -0.032 0.000 0.980 316 N HN 0.389 nan 8.380 nan 0.000 0.430 317 L N -0.255 120.941 121.223 -0.046 0.000 2.056 317 L HA 0.008 4.348 4.340 0.000 0.000 0.207 317 L C 1.874 178.720 176.870 -0.040 0.000 1.078 317 L CA 1.234 56.055 54.840 -0.032 0.000 0.749 317 L CB -0.386 41.672 42.059 -0.003 0.000 0.901 317 L HN 0.052 nan 8.230 nan 0.000 0.433 318 V N -0.725 119.134 119.914 -0.091 0.000 2.407 318 V HA -0.155 3.965 4.120 0.000 0.000 0.245 318 V C 1.385 177.443 176.094 -0.060 0.000 1.041 318 V CA 0.872 63.119 62.300 -0.089 0.000 1.040 318 V CB -0.676 30.974 31.823 -0.289 0.000 0.671 318 V HN 0.347 nan 8.190 nan 0.000 0.455 319 K N 0.861 121.188 120.400 -0.120 0.000 2.453 319 K HA 0.213 4.533 4.320 0.000 0.000 0.280 319 K C 1.036 177.612 176.600 -0.041 0.000 1.045 319 K CA 0.896 57.139 56.287 -0.075 0.000 1.059 319 K CB -0.037 32.402 32.500 -0.102 0.000 0.901 319 K HN 0.509 nan 8.250 nan 0.000 0.475 320 G N 2.759 111.560 108.800 0.001 0.000 2.143 320 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 320 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 320 G C 0.108 174.921 174.900 -0.145 0.000 0.981 320 G CA 0.485 45.499 45.100 -0.143 0.000 0.665 320 G HN 0.789 nan 8.290 nan 0.000 0.528 321 S N -0.028 115.729 115.700 0.094 0.000 3.811 321 S HA 0.589 5.059 4.470 0.000 0.000 0.205 321 S C -0.007 174.792 174.600 0.333 0.000 1.445 321 S CA 0.255 58.544 58.200 0.149 0.000 1.097 321 S CB -0.756 62.548 63.200 0.172 0.000 1.350 321 S HN 1.787 nan 8.310 nan 0.000 0.471 322 Y N -2.713 117.639 120.300 0.087 0.000 2.521 322 Y HA 0.536 5.086 4.550 0.000 0.000 0.326 322 Y C -0.572 175.370 175.900 0.070 0.000 1.176 322 Y CA -1.339 56.797 58.100 0.061 0.000 1.079 322 Y CB 0.204 38.693 38.460 0.048 0.000 1.341 322 Y HN 0.012 nan 8.280 nan 0.000 0.456 323 D N 2.130 122.626 120.400 0.160 0.000 2.338 323 D HA 0.124 4.764 4.640 0.000 0.000 0.208 323 D C -0.105 176.489 176.300 0.490 0.000 0.997 323 D CA 1.393 55.535 54.000 0.236 0.000 0.880 323 D CB 0.596 41.576 40.800 0.300 0.000 0.980 323 D HN 0.465 nan 8.370 nan 0.000 0.509 324 F N -1.102 119.108 119.950 0.433 0.000 2.779 324 F HA 0.525 5.052 4.527 0.000 0.000 0.316 324 F C -2.016 173.991 175.800 0.345 0.000 1.164 324 F CA -1.425 56.830 58.000 0.424 0.000 0.924 324 F CB 0.933 40.201 39.000 0.447 0.000 1.348 324 F HN -0.400 nan 8.300 nan 0.000 0.467 325 L N 1.740 123.167 121.223 0.341 0.000 2.341 325 L HA 0.718 5.058 4.340 0.000 0.000 0.278 325 L C 0.159 177.207 176.870 0.297 0.000 1.005 325 L CA -1.120 53.765 54.840 0.075 0.000 0.818 325 L CB 1.936 43.967 42.059 -0.046 0.000 1.259 325 L HN 1.024 nan 8.230 nan 0.000 0.418 326 G N 4.310 113.213 108.800 0.173 0.000 2.350 326 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 326 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 326 G C -0.526 174.385 174.900 0.018 0.000 1.094 326 G CA -0.380 44.844 45.100 0.207 0.000 0.953 326 G HN 0.393 nan 8.290 nan 0.000 0.420 327 L N 3.094 124.305 121.223 -0.019 0.000 2.280 327 L HA 0.331 4.671 4.340 0.000 0.000 0.287 327 L C -0.503 176.334 176.870 -0.056 0.000 1.023 327 L CA -1.101 53.677 54.840 -0.103 0.000 0.819 327 L CB 1.332 43.250 42.059 -0.234 0.000 1.212 327 L HN 0.358 nan 8.230 nan 0.000 0.420 328 N N 2.489 121.161 118.700 -0.047 0.000 2.498 328 N HA 0.412 5.152 4.740 0.000 0.000 0.287 328 N C -1.223 174.275 175.510 -0.021 0.000 1.097 328 N CA -0.208 52.797 53.050 -0.075 0.000 0.973 328 N CB 1.529 39.987 38.487 -0.048 0.000 1.153 328 N HN 0.405 nan 8.380 nan 0.000 0.472 329 Y N 1.303 121.432 120.300 -0.285 0.000 2.401 329 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 329 Y C -1.023 174.615 175.900 -0.435 0.000 1.071 329 Y CA -0.550 57.422 58.100 -0.213 0.000 1.049 329 Y CB 0.681 39.093 38.460 -0.081 0.000 1.239 329 Y HN 0.592 nan 8.280 nan 0.000 0.437 330 Y N 4.532 124.167 120.300 -1.109 0.000 2.784 330 Y HA 0.363 4.913 4.550 0.000 0.000 0.267 330 Y C -0.479 174.866 175.900 -0.924 0.000 1.117 330 Y CA 0.131 57.747 58.100 -0.808 0.000 1.231 330 Y CB 0.838 38.990 38.460 -0.513 0.000 1.441 330 Y HN 0.459 nan 8.280 nan 0.000 0.469 331 F N -2.728 116.745 119.950 -0.796 0.000 2.831 331 F HA 0.783 5.310 4.527 0.000 0.000 0.318 331 F C -1.052 174.707 175.800 -0.070 0.000 1.174 331 F CA -1.581 56.246 58.000 -0.289 0.000 0.918 331 F CB 1.109 39.941 39.000 -0.280 0.000 1.364 331 F HN -0.411 nan 8.300 nan 0.000 0.475 332 T N 0.672 115.512 114.554 0.476 0.000 2.893 332 T HA 0.591 4.941 4.350 0.000 0.000 0.291 332 T C -1.236 173.500 174.700 0.060 0.000 1.028 332 T CA -0.663 61.548 62.100 0.185 0.000 0.995 332 T CB 2.064 71.080 68.868 0.248 0.000 1.051 332 T HN 0.640 nan 8.240 nan 0.000 0.470 333 Q N 0.705 120.388 119.800 -0.196 0.000 2.387 333 Q HA 0.527 4.867 4.340 0.000 0.000 0.273 333 Q C -1.403 174.457 176.000 -0.232 0.000 1.089 333 Q CA -0.926 54.735 55.803 -0.238 0.000 0.824 333 Q CB 2.032 30.709 28.738 -0.101 0.000 1.367 333 Q HN 0.567 nan 8.270 nan 0.000 0.443 334 Y N 0.335 120.590 120.300 -0.075 0.000 2.299 334 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 334 Y C 0.040 175.940 175.900 -0.001 0.000 1.164 334 Y CA -0.538 57.561 58.100 -0.002 0.000 1.234 334 Y CB 1.367 39.869 38.460 0.070 0.000 1.219 334 Y HN 0.601 nan 8.280 nan 0.000 0.497 335 A N 3.928 126.861 122.820 0.188 0.000 2.355 335 A HA 0.722 5.042 4.320 0.000 0.000 0.317 335 A C -1.003 176.603 177.584 0.037 0.000 1.094 335 A CA -0.751 51.308 52.037 0.037 0.000 0.764 335 A CB 1.090 20.061 19.000 -0.049 0.000 1.230 335 A HN 0.755 nan 8.150 nan 0.000 0.448 336 Q N 1.764 121.517 119.800 -0.078 0.000 2.484 336 Q HA 0.723 5.063 4.340 0.000 0.000 0.285 336 Q C -2.976 172.959 176.000 -0.109 0.000 1.097 336 Q CA -2.358 53.387 55.803 -0.097 0.000 0.802 336 Q CB 2.352 30.893 28.738 -0.329 0.000 1.444 336 Q HN 0.393 nan 8.270 nan 0.000 0.429 337 P HA 0.028 nan 4.420 nan 0.000 0.271 337 P C -0.837 176.396 177.300 -0.112 0.000 1.218 337 P CA 0.123 63.175 63.100 -0.081 0.000 0.780 337 P CB 0.999 32.664 31.700 -0.058 0.000 0.901 338 S N 1.096 116.731 115.700 -0.108 0.000 2.556 338 S HA 0.728 5.198 4.470 0.000 0.000 0.271 338 S C -3.111 171.435 174.600 -0.090 0.000 1.135 338 S CA -1.642 56.496 58.200 -0.103 0.000 0.858 338 S CB 0.898 64.034 63.200 -0.108 0.000 1.114 338 S HN 0.153 nan 8.310 nan 0.000 0.468 339 P HA 0.403 nan 4.420 nan 0.000 0.274 339 P C -1.006 176.268 177.300 -0.044 0.000 1.237 339 P CA -0.375 62.690 63.100 -0.058 0.000 0.793 339 P CB 0.215 31.886 31.700 -0.049 0.000 0.977 340 N N 1.730 120.411 118.700 -0.031 0.000 2.776 340 N HA 0.235 4.975 4.740 0.000 0.000 0.245 340 N C -2.493 173.029 175.510 0.021 0.000 1.121 340 N CA -2.269 50.788 53.050 0.013 0.000 0.852 340 N CB 0.298 38.779 38.487 -0.009 0.000 1.142 340 N HN 0.153 nan 8.380 nan 0.000 0.514 341 P HA 0.063 nan 4.420 nan 0.000 0.238 341 P C 1.181 178.437 177.300 -0.074 0.000 1.794 341 P CA -0.361 62.744 63.100 0.009 0.000 1.088 341 P CB 0.287 32.004 31.700 0.029 0.000 1.923 342 V N 0.114 119.847 119.914 -0.302 0.000 2.594 342 V HA -0.183 3.937 4.120 0.000 0.000 0.253 342 V C 1.516 177.385 176.094 -0.375 0.000 1.069 342 V CA 1.496 63.379 62.300 -0.695 0.000 1.082 342 V CB -1.278 30.264 31.823 -0.470 0.000 0.680 342 V HN 0.185 nan 8.190 nan 0.000 0.469 343 N N 0.709 119.300 118.700 -0.182 0.000 2.467 343 N HA 0.075 4.815 4.740 0.000 0.000 0.184 343 N C 1.042 176.521 175.510 -0.052 0.000 1.106 343 N CA 0.873 53.862 53.050 -0.103 0.000 0.892 343 N CB 0.107 38.550 38.487 -0.072 0.000 0.969 343 N HN 0.583 nan 8.380 nan 0.000 0.454 344 S N 0.540 116.225 115.700 -0.024 0.000 2.562 344 S HA 0.047 4.517 4.470 0.000 0.000 0.281 344 S C 1.645 176.266 174.600 0.035 0.000 1.333 344 S CA -0.229 57.980 58.200 0.014 0.000 1.052 344 S CB 0.691 63.915 63.200 0.040 0.000 0.884 344 S HN 0.448 nan 8.310 nan 0.000 0.506 345 T N 1.405 115.971 114.554 0.021 0.000 2.962 345 T HA -0.115 4.235 4.350 0.000 0.000 0.270 345 T C 1.019 175.739 174.700 0.033 0.000 1.088 345 T CA 1.168 63.281 62.100 0.022 0.000 1.127 345 T CB -0.570 68.303 68.868 0.008 0.000 0.883 345 T HN 0.739 nan 8.240 nan 0.000 0.493 346 N N 0.647 119.369 118.700 0.036 0.000 2.295 346 N HA -0.023 4.717 4.740 0.000 0.000 0.221 346 N C 0.127 175.661 175.510 0.039 0.000 1.129 346 N CA -0.539 52.525 53.050 0.023 0.000 0.836 346 N CB -1.037 37.453 38.487 0.005 0.000 1.040 346 N HN 0.604 nan 8.380 nan 0.000 0.494 347 H N 0.935 119.991 119.070 -0.023 0.000 2.897 347 H HA 0.082 4.638 4.556 0.000 0.000 0.347 347 H C -0.401 174.915 175.328 -0.021 0.000 1.068 347 H CA 0.873 56.907 56.048 -0.024 0.000 1.426 347 H CB 0.794 30.543 29.762 -0.021 0.000 1.410 347 H HN 0.382 nan 8.280 nan 0.000 0.597 348 T N 0.735 114.894 114.554 -0.659 0.000 2.916 348 T HA 0.541 4.891 4.350 0.000 0.000 0.292 348 T C 1.123 175.461 174.700 -0.604 0.000 1.055 348 T CA -0.426 61.404 62.100 -0.450 0.000 1.009 348 T CB 1.634 70.355 68.868 -0.246 0.000 1.118 348 T HN 0.587 nan 8.240 nan 0.000 0.497 349 A N 1.265 123.913 122.820 -0.287 0.000 1.978 349 A HA -0.022 4.298 4.320 0.000 0.000 0.220 349 A C 2.090 179.557 177.584 -0.196 0.000 1.170 349 A CA 1.690 53.612 52.037 -0.193 0.000 0.636 349 A CB -1.052 17.656 19.000 -0.486 0.000 0.810 349 A HN 0.810 nan 8.150 nan 0.000 0.448 350 M N -1.005 118.481 119.600 -0.190 0.000 2.374 350 M HA 0.035 4.515 4.480 0.000 0.000 0.264 350 M C 1.988 178.196 176.300 -0.153 0.000 1.067 350 M CA 1.190 56.433 55.300 -0.095 0.000 1.103 350 M CB -0.610 31.983 32.600 -0.013 0.000 1.402 350 M HN 0.354 nan 8.290 nan 0.000 0.444 351 M N -0.458 119.004 119.600 -0.230 0.000 2.492 351 M HA -0.125 4.355 4.480 0.000 0.000 0.262 351 M C 0.999 177.193 176.300 -0.176 0.000 1.090 351 M CA 0.731 55.915 55.300 -0.193 0.000 1.110 351 M CB -0.352 32.125 32.600 -0.205 0.000 1.407 351 M HN 0.153 nan 8.290 nan 0.000 0.470 352 D N 1.011 121.302 120.400 -0.182 0.000 2.218 352 D HA -0.093 4.547 4.640 0.000 0.000 0.204 352 D C 1.893 177.734 176.300 -0.764 0.000 0.976 352 D CA 1.271 55.142 54.000 -0.215 0.000 0.853 352 D CB 0.007 40.830 40.800 0.039 0.000 0.939 352 D HN 0.355 nan 8.370 nan 0.000 0.481 353 A N 0.292 122.452 122.820 -1.099 0.000 2.172 353 A HA 0.200 4.520 4.320 0.000 0.000 0.216 353 A C 1.776 179.004 177.584 -0.593 0.000 1.154 353 A CA 1.269 52.486 52.037 -1.367 0.000 0.701 353 A CB -0.505 18.003 19.000 -0.819 0.000 0.789 353 A HN 0.265 nan 8.150 nan 0.000 0.465 354 G N -1.923 106.652 108.800 -0.375 0.000 2.273 354 G HA2 0.165 4.125 3.960 0.000 0.000 0.280 354 G HA3 0.165 4.125 3.960 0.000 0.000 0.280 354 G C 0.117 174.909 174.900 -0.181 0.000 1.047 354 G CA 0.563 45.536 45.100 -0.212 0.000 0.869 354 G HN 1.781 nan 8.290 nan 0.000 0.502 355 A N -0.623 122.081 122.820 -0.193 0.000 2.486 355 A HA 0.845 5.165 4.320 0.000 0.000 0.300 355 A C -0.236 177.263 177.584 -0.141 0.000 1.048 355 A CA -0.098 51.840 52.037 -0.165 0.000 0.696 355 A CB 1.532 20.414 19.000 -0.197 0.000 1.278 355 A HN 0.801 nan 8.150 nan 0.000 0.405 356 K N 2.508 122.824 120.400 -0.140 0.000 2.182 356 K HA 0.734 5.054 4.320 0.000 0.000 0.262 356 K C -1.535 174.986 176.600 -0.132 0.000 0.957 356 K CA -0.489 55.719 56.287 -0.132 0.000 0.842 356 K CB 0.873 33.278 32.500 -0.157 0.000 1.099 356 K HN 0.667 nan 8.250 nan 0.000 0.438 357 L N 3.757 124.921 121.223 -0.099 0.000 2.322 357 L HA 0.497 4.837 4.340 0.000 0.000 0.281 357 L C 0.002 176.778 176.870 -0.156 0.000 1.014 357 L CA -0.685 54.096 54.840 -0.099 0.000 0.815 357 L CB 1.869 43.899 42.059 -0.048 0.000 1.247 357 L HN 0.907 nan 8.230 nan 0.000 0.421 358 T N -2.295 112.149 114.554 -0.183 0.000 2.838 358 T HA 0.459 4.809 4.350 0.000 0.000 0.292 358 T C -0.141 174.351 174.700 -0.346 0.000 1.113 358 T CA -0.491 61.497 62.100 -0.188 0.000 1.008 358 T CB 1.286 70.164 68.868 0.016 0.000 1.259 358 T HN 0.332 nan 8.240 nan 0.000 0.520 359 Y N -0.554 119.899 120.300 0.254 0.000 2.481 359 Y HA 0.560 5.110 4.550 0.000 0.000 0.247 359 Y C 0.369 176.420 175.900 0.252 0.000 1.151 359 Y CA -0.665 57.604 58.100 0.281 0.000 1.238 359 Y CB 0.356 39.073 38.460 0.428 0.000 1.179 359 Y HN 0.401 nan 8.280 nan 0.000 0.524 360 I N 1.354 122.020 120.570 0.160 0.000 2.509 360 I HA 0.249 4.419 4.170 0.000 0.000 0.293 360 I C -0.492 175.505 176.117 -0.200 0.000 1.020 360 I CA -1.169 59.957 61.300 -0.291 0.000 1.088 360 I CB 1.618 39.149 38.000 -0.781 0.000 1.267 360 I HN 0.046 nan 8.210 nan 0.000 0.430 361 N N 4.709 123.053 118.700 -0.593 0.000 2.476 361 N HA 0.362 5.102 4.740 0.000 0.000 0.287 361 N C 0.733 175.699 175.510 -0.907 0.000 1.262 361 N CA -0.392 52.060 53.050 -0.998 0.000 0.980 361 N CB 0.731 38.368 38.487 -1.416 0.000 1.163 361 N HN 0.609 nan 8.380 nan 0.000 0.592 362 A N -0.563 121.449 122.820 -1.346 0.000 2.067 362 A HA -0.029 4.291 4.320 0.000 0.000 0.219 362 A C 1.548 178.862 177.584 -0.449 0.000 1.158 362 A CA 1.209 52.626 52.037 -1.034 0.000 0.661 362 A CB -0.814 17.658 19.000 -0.879 0.000 0.801 362 A HN 0.653 nan 8.150 nan 0.000 0.452 363 S N -1.510 113.962 115.700 -0.380 0.000 2.605 363 S HA 0.389 4.859 4.470 0.000 0.000 0.217 363 S C 1.282 175.785 174.600 -0.162 0.000 0.958 363 S CA 0.640 58.711 58.200 -0.215 0.000 0.919 363 S CB 0.155 63.246 63.200 -0.181 0.000 0.780 363 S HN 1.525 nan 8.310 nan 0.000 0.507 364 G N 1.828 110.502 108.800 -0.211 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 -0.039 174.766 174.900 -0.159 0.000 0.982 364 G CA -0.161 44.835 45.100 -0.173 0.000 0.650 364 G HN 0.644 nan 8.290 nan 0.000 0.527 365 H N 0.023 118.946 119.070 -0.244 0.000 2.742 365 H HA 0.436 4.992 4.556 0.000 0.000 0.302 365 H C -0.333 174.903 175.328 -0.153 0.000 1.069 365 H CA -0.320 55.645 56.048 -0.137 0.000 1.446 365 H CB 0.282 29.989 29.762 -0.093 0.000 1.462 365 H HN 0.196 nan 8.280 nan 0.000 0.499 366 Y N 4.918 124.941 120.300 -0.462 0.000 2.359 366 Y HA -0.033 4.517 4.550 0.000 0.000 0.330 366 Y C 1.734 177.307 175.900 -0.545 0.000 1.143 366 Y CA 0.046 57.885 58.100 -0.435 0.000 1.318 366 Y CB 0.775 38.867 38.460 -0.614 0.000 1.234 366 Y HN 0.659 nan 8.280 nan 0.000 0.522 367 I N 1.250 121.846 120.570 0.043 0.000 2.454 367 I HA -0.062 4.108 4.170 0.000 0.000 0.254 367 I C 1.029 177.261 176.117 0.192 0.000 1.156 367 I CA 1.583 62.956 61.300 0.123 0.000 1.433 367 I CB -0.159 37.843 38.000 0.002 0.000 1.082 367 I HN 0.800 nan 8.210 nan 0.000 0.432 368 G N -0.960 107.932 108.800 0.153 0.000 2.341 368 G HA2 0.285 4.245 3.960 0.000 0.000 0.299 368 G HA3 0.285 4.245 3.960 0.000 0.000 0.299 368 G C -3.041 171.906 174.900 0.078 0.000 1.274 368 G CA -0.766 44.414 45.100 0.135 0.000 0.853 368 G HN -0.190 nan 8.290 nan 0.000 0.493 369 P HA 0.373 nan 4.420 nan 0.000 0.271 369 P C 0.002 177.345 177.300 0.071 0.000 1.233 369 P CA -0.567 62.478 63.100 -0.091 0.000 0.789 369 P CB 0.535 32.097 31.700 -0.230 0.000 0.951 370 L N 1.874 123.192 121.223 0.159 0.000 2.499 370 L HA 0.077 4.417 4.340 0.000 0.000 0.273 370 L C 0.644 177.634 176.870 0.200 0.000 1.195 370 L CA 0.676 55.481 54.840 -0.057 0.000 0.882 370 L CB -0.529 41.481 42.059 -0.083 0.000 1.133 370 L HN 0.319 nan 8.230 nan 0.000 0.483 371 F N 2.825 122.720 119.950 -0.093 0.000 2.514 371 F HA 0.345 4.872 4.527 0.000 0.000 0.281 371 F C 0.541 176.252 175.800 -0.149 0.000 1.060 371 F CA 0.252 58.289 58.000 0.061 0.000 1.397 371 F CB 0.415 39.472 39.000 0.094 0.000 1.129 371 F HN 0.611 nan 8.300 nan 0.000 0.620 372 E N 1.369 121.404 120.200 -0.274 0.000 2.307 372 E HA 0.212 4.562 4.350 0.000 0.000 0.280 372 E C -1.546 174.893 176.600 -0.269 0.000 0.900 372 E CA -0.770 55.436 56.400 -0.322 0.000 0.790 372 E CB 1.374 30.938 29.700 -0.226 0.000 1.261 372 E HN -0.128 nan 8.360 nan 0.000 0.405 373 K N 2.671 122.940 120.400 -0.218 0.000 2.298 373 K HA 0.130 4.450 4.320 0.000 0.000 0.280 373 K C -0.894 175.644 176.600 -0.104 0.000 1.032 373 K CA -0.170 56.021 56.287 -0.159 0.000 0.958 373 K CB 0.932 33.360 32.500 -0.120 0.000 0.978 373 K HN 0.388 nan 8.250 nan 0.000 0.472 374 D N 4.222 124.582 120.400 -0.067 0.000 2.427 374 D HA 0.158 4.798 4.640 0.000 0.000 0.226 374 D C 0.006 176.302 176.300 -0.006 0.000 1.076 374 D CA -0.261 53.726 54.000 -0.023 0.000 0.849 374 D CB 0.857 41.658 40.800 0.001 0.000 1.052 374 D HN 0.437 nan 8.370 nan 0.000 0.515 375 K N 2.257 122.655 120.400 -0.004 0.000 2.211 375 K HA -0.037 4.283 4.320 0.000 0.000 0.203 375 K C 1.512 178.121 176.600 0.016 0.000 1.050 375 K CA 0.645 56.934 56.287 0.004 0.000 0.945 375 K CB 0.097 32.599 32.500 0.003 0.000 0.732 375 K HN 0.483 nan 8.250 nan 0.000 0.451 376 A N 1.200 124.034 122.820 0.023 0.000 1.968 376 A HA -0.083 4.237 4.320 0.000 0.000 0.217 376 A C -0.091 177.513 177.584 0.033 0.000 1.169 376 A CA 1.111 53.165 52.037 0.029 0.000 0.638 376 A CB 0.166 19.187 19.000 0.035 0.000 0.812 376 A HN 0.127 nan 8.150 nan 0.000 0.446 377 D N -1.652 118.770 120.400 0.037 0.000 2.386 377 D HA 0.358 4.998 4.640 0.000 0.000 0.247 377 D C 0.129 176.462 176.300 0.054 0.000 1.336 377 D CA -0.216 53.813 54.000 0.048 0.000 0.976 377 D CB 1.296 42.130 40.800 0.056 0.000 1.257 377 D HN -0.017 nan 8.370 nan 0.000 0.570 378 S N -0.068 115.664 115.700 0.054 0.000 2.447 378 S HA -0.122 4.348 4.470 0.000 0.000 0.233 378 S C 2.038 176.705 174.600 0.111 0.000 1.006 378 S CA 1.224 59.461 58.200 0.061 0.000 0.957 378 S CB -0.025 63.206 63.200 0.050 0.000 0.773 378 S HN 0.674 nan 8.310 nan 0.000 0.507 379 T N -0.299 114.330 114.554 0.124 0.000 3.113 379 T HA -0.010 4.340 4.350 0.000 0.000 0.263 379 T C 0.467 175.294 174.700 0.211 0.000 1.143 379 T CA 0.838 63.047 62.100 0.181 0.000 1.090 379 T CB -0.243 68.712 68.868 0.145 0.000 0.922 379 T HN 0.127 nan 8.240 nan 0.000 0.521 380 D N 1.162 121.658 120.400 0.159 0.000 2.342 380 D HA 0.199 4.839 4.640 0.000 0.000 0.221 380 D C 0.044 176.414 176.300 0.116 0.000 1.101 380 D CA -0.265 53.831 54.000 0.162 0.000 0.837 380 D CB -0.287 40.580 40.800 0.112 0.000 0.938 380 D HN 0.305 nan 8.370 nan 0.000 0.508 381 N N 0.677 119.434 118.700 0.094 0.000 2.441 381 N HA 0.083 4.823 4.740 0.000 0.000 0.251 381 N C 0.199 175.537 175.510 -0.288 0.000 1.242 381 N CA 0.275 53.257 53.050 -0.114 0.000 0.898 381 N CB 0.913 39.290 38.487 -0.184 0.000 1.100 381 N HN 0.112 nan 8.380 nan 0.000 0.443 382 I N 1.855 122.077 120.570 -0.580 0.000 2.437 382 I HA 0.265 4.435 4.170 0.000 0.000 0.298 382 I C -0.598 174.973 176.117 -0.909 0.000 0.984 382 I CA -0.613 60.084 61.300 -1.004 0.000 1.214 382 I CB 0.647 38.219 38.000 -0.713 0.000 1.365 382 I HN 0.312 nan 8.210 nan 0.000 0.469 383 Y N 4.372 124.337 120.300 -0.558 0.000 2.485 383 Y HA 0.449 4.999 4.550 0.000 0.000 0.345 383 Y C -0.156 175.831 175.900 0.146 0.000 0.998 383 Y CA -0.882 57.193 58.100 -0.042 0.000 1.059 383 Y CB 1.454 39.957 38.460 0.073 0.000 1.234 383 Y HN 0.436 nan 8.280 nan 0.000 0.461 384 Y N -0.434 120.107 120.300 0.402 0.000 2.545 384 Y HA 0.725 5.275 4.550 0.000 0.000 0.324 384 Y C -1.406 174.816 175.900 0.536 0.000 1.220 384 Y CA -2.082 56.296 58.100 0.462 0.000 1.290 384 Y CB 1.184 40.033 38.460 0.648 0.000 1.355 384 Y HN 0.540 nan 8.280 nan 0.000 0.516 385 Y N 1.961 122.622 120.300 0.601 0.000 2.412 385 Y HA 0.386 4.936 4.550 0.000 0.000 0.339 385 Y C -2.684 173.353 175.900 0.228 0.000 1.151 385 Y CA -3.029 55.273 58.100 0.336 0.000 1.355 385 Y CB 1.389 40.011 38.460 0.271 0.000 1.120 385 Y HN 0.374 nan 8.280 nan 0.000 0.529 386 P HA -0.212 nan 4.420 nan 0.000 0.216 386 P C 1.338 178.054 177.300 -0.973 0.000 1.150 386 P CA 1.843 64.553 63.100 -0.650 0.000 0.843 386 P CB 0.345 31.856 31.700 -0.314 0.000 0.787 387 K N -0.279 119.188 120.400 -1.554 0.000 2.360 387 K HA -0.077 4.243 4.320 0.000 0.000 0.201 387 K C 2.086 178.088 176.600 -0.996 0.000 1.046 387 K CA 1.306 56.449 56.287 -1.907 0.000 0.945 387 K CB -0.905 30.633 32.500 -1.604 0.000 0.750 387 K HN 0.088 nan 8.250 nan 0.000 0.464 388 G N 1.317 109.735 108.800 -0.636 0.000 2.448 388 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 388 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 388 G C 1.388 175.939 174.900 -0.581 0.000 1.127 388 G CA 0.614 45.656 45.100 -0.097 0.000 0.766 388 G HN 0.388 nan 8.290 nan 0.000 0.552 389 I N -1.110 119.016 120.570 -0.741 0.000 2.315 389 I HA -0.085 4.085 4.170 0.000 0.000 0.248 389 I C 2.362 178.281 176.117 -0.329 0.000 1.117 389 I CA 0.941 61.818 61.300 -0.706 0.000 1.404 389 I CB -0.021 37.772 38.000 -0.345 0.000 1.071 389 I HN 0.284 nan 8.210 nan 0.000 0.419 390 Y N 1.139 121.208 120.300 -0.385 0.000 2.145 390 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 390 Y C 2.689 178.386 175.900 -0.338 0.000 1.145 390 Y CA 2.005 59.957 58.100 -0.246 0.000 1.148 390 Y CB -0.518 37.835 38.460 -0.179 0.000 0.981 390 Y HN 0.131 nan 8.280 nan 0.000 0.507 391 S N -0.576 114.970 115.700 -0.256 0.000 2.370 391 S HA -0.204 4.266 4.470 0.000 0.000 0.226 391 S C 2.152 176.259 174.600 -0.822 0.000 1.033 391 S CA 1.492 59.257 58.200 -0.726 0.000 1.011 391 S CB -0.790 61.544 63.200 -1.442 0.000 0.852 391 S HN 0.330 nan 8.310 nan 0.000 0.457 392 V N 2.242 121.846 119.914 -0.517 0.000 2.295 392 V HA -0.179 3.941 4.120 0.000 0.000 0.246 392 V C 2.411 178.587 176.094 0.136 0.000 1.049 392 V CA 1.474 63.746 62.300 -0.048 0.000 1.024 392 V CB -0.564 31.288 31.823 0.047 0.000 0.648 392 V HN 0.443 nan 8.190 nan 0.000 0.447 393 M N -0.161 119.406 119.600 -0.055 0.000 2.086 393 M HA -0.165 4.315 4.480 0.000 0.000 0.261 393 M C 2.091 178.404 176.300 0.021 0.000 1.067 393 M CA 2.065 57.363 55.300 -0.003 0.000 1.116 393 M CB -1.510 31.034 32.600 -0.092 0.000 1.348 393 M HN 0.485 nan 8.290 nan 0.000 0.407 394 D N -0.369 119.957 120.400 -0.124 0.000 2.116 394 D HA -0.250 4.390 4.640 0.000 0.000 0.193 394 D C 2.001 178.326 176.300 0.043 0.000 0.998 394 D CA 1.472 55.411 54.000 -0.102 0.000 0.836 394 D CB -0.244 40.439 40.800 -0.195 0.000 0.951 394 D HN 0.342 nan 8.370 nan 0.000 0.449 395 Y N -0.366 119.901 120.300 -0.054 0.000 2.128 395 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 395 Y C 1.933 177.868 175.900 0.057 0.000 1.154 395 Y CA 1.665 59.784 58.100 0.033 0.000 1.149 395 Y CB -0.633 37.924 38.460 0.161 0.000 0.976 395 Y HN 0.008 nan 8.280 nan 0.000 0.505 396 F N 0.632 120.677 119.950 0.159 0.000 2.134 396 F HA -0.182 4.345 4.527 0.000 0.000 0.299 396 F C 2.569 178.396 175.800 0.045 0.000 1.097 396 F CA 2.106 60.207 58.000 0.169 0.000 1.264 396 F CB -0.585 38.557 39.000 0.237 0.000 1.001 396 F HN -0.005 nan 8.300 nan 0.000 0.479 397 K N 0.117 120.621 120.400 0.175 0.000 2.057 397 K HA -0.185 4.135 4.320 0.000 0.000 0.207 397 K C 1.784 178.360 176.600 -0.041 0.000 1.049 397 K CA 1.755 58.090 56.287 0.080 0.000 0.931 397 K CB -0.085 32.444 32.500 0.047 0.000 0.714 397 K HN 0.136 nan 8.250 nan 0.000 0.440 398 N N 0.589 119.216 118.700 -0.122 0.000 2.250 398 N HA -0.104 4.636 4.740 0.000 0.000 0.181 398 N C 1.538 176.815 175.510 -0.389 0.000 1.017 398 N CA 1.070 54.001 53.050 -0.199 0.000 0.866 398 N CB 0.022 38.421 38.487 -0.147 0.000 0.985 398 N HN 0.152 nan 8.380 nan 0.000 0.429 399 K N -0.446 119.571 120.400 -0.639 0.000 2.284 399 K HA 0.104 4.424 4.320 0.000 0.000 0.198 399 K C -0.132 175.873 176.600 -0.992 0.000 1.048 399 K CA 0.717 56.416 56.287 -0.979 0.000 0.987 399 K CB 0.155 31.641 32.500 -1.690 0.000 0.800 399 K HN 0.036 nan 8.250 nan 0.000 0.486 400 Y N -0.063 120.003 120.300 -0.390 0.000 2.699 400 Y HA 0.254 4.804 4.550 0.000 0.000 0.282 400 Y C -1.072 174.889 175.900 0.103 0.000 1.058 400 Y CA -1.329 56.679 58.100 -0.153 0.000 1.194 400 Y CB -0.343 38.066 38.460 -0.085 0.000 1.193 400 Y HN 0.014 nan 8.280 nan 0.000 0.562 401 Y N -0.936 119.449 120.300 0.143 0.000 3.477 401 Y HA -0.335 4.215 4.550 0.000 0.000 0.216 401 Y C 0.726 176.725 175.900 0.166 0.000 1.296 401 Y CA 0.342 58.529 58.100 0.144 0.000 1.535 401 Y CB -2.233 36.329 38.460 0.171 0.000 1.482 401 Y HN 0.500 nan 8.280 nan 0.000 0.597 402 N N -0.781 118.042 118.700 0.205 0.000 2.667 402 N HA -0.135 4.605 4.740 0.000 0.000 0.263 402 N C -2.439 173.216 175.510 0.241 0.000 1.038 402 N CA 0.773 53.934 53.050 0.186 0.000 0.749 402 N CB 0.216 38.788 38.487 0.143 0.000 0.892 402 N HN 0.460 nan 8.380 nan 0.000 0.546 403 P HA 0.192 nan 4.420 nan 0.000 0.276 403 P C -0.104 177.345 177.300 0.250 0.000 1.252 403 P CA -0.758 62.549 63.100 0.345 0.000 0.802 403 P CB 0.746 32.676 31.700 0.383 0.000 1.035 404 L N 1.996 123.388 121.223 0.282 0.000 2.367 404 L HA 0.359 4.699 4.340 0.000 0.000 0.275 404 L C -0.482 176.519 176.870 0.219 0.000 1.129 404 L CA 0.080 55.043 54.840 0.205 0.000 0.839 404 L CB -0.547 41.671 42.059 0.264 0.000 1.133 404 L HN 0.217 nan 8.230 nan 0.000 0.453 405 I N 5.175 125.754 120.570 0.014 0.000 2.608 405 I HA 0.368 4.538 4.170 0.000 0.000 0.295 405 I C -1.289 174.643 176.117 -0.308 0.000 1.049 405 I CA -0.585 60.717 61.300 0.003 0.000 1.063 405 I CB 1.851 39.838 38.000 -0.022 0.000 1.248 405 I HN 0.479 nan 8.210 nan 0.000 0.424 406 Y N 4.075 124.399 120.300 0.041 0.000 2.376 406 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 406 Y C -0.187 175.655 175.900 -0.097 0.000 0.965 406 Y CA -0.963 57.058 58.100 -0.130 0.000 1.078 406 Y CB 1.940 40.241 38.460 -0.266 0.000 1.193 406 Y HN 0.101 nan 8.280 nan 0.000 0.452 407 V N 3.269 123.184 119.914 0.002 0.000 2.405 407 V HA 0.044 4.164 4.120 0.000 0.000 0.264 407 V C 0.737 176.754 176.094 -0.129 0.000 1.048 407 V CA 0.360 62.652 62.300 -0.013 0.000 0.966 407 V CB 0.353 32.241 31.823 0.109 0.000 1.015 407 V HN 1.040 nan 8.190 nan 0.000 0.477 408 T N 1.083 115.576 114.554 -0.101 0.000 3.086 408 T HA 0.318 4.668 4.350 0.000 0.000 0.250 408 T C 0.327 174.967 174.700 -0.100 0.000 1.074 408 T CA -0.021 62.007 62.100 -0.119 0.000 0.988 408 T CB 0.231 69.079 68.868 -0.033 0.000 0.988 408 T HN 0.657 nan 8.240 nan 0.000 0.530 409 E N 0.687 120.797 120.200 -0.150 0.000 2.378 409 E HA 0.400 4.750 4.350 0.000 0.000 0.283 409 E C -1.662 174.721 176.600 -0.361 0.000 0.979 409 E CA -0.729 55.588 56.400 -0.139 0.000 0.795 409 E CB 1.808 31.439 29.700 -0.114 0.000 1.221 409 E HN 0.240 nan 8.360 nan 0.000 0.428 410 N N 1.775 120.282 118.700 -0.322 0.000 2.666 410 N HA 0.510 5.250 4.740 0.000 0.000 0.260 410 N C -1.321 174.218 175.510 0.049 0.000 1.077 410 N CA -0.103 52.748 53.050 -0.332 0.000 1.026 410 N CB 1.921 40.378 38.487 -0.050 0.000 1.653 410 N HN 0.643 nan 8.380 nan 0.000 0.533 411 G N 1.816 110.748 108.800 0.219 0.000 2.342 411 G HA2 0.449 4.409 3.960 0.000 0.000 0.297 411 G HA3 0.449 4.409 3.960 0.000 0.000 0.297 411 G C -2.103 172.824 174.900 0.045 0.000 1.313 411 G CA -0.598 44.674 45.100 0.287 0.000 0.830 411 G HN 0.576 nan 8.290 nan 0.000 0.506 412 I N 0.126 120.650 120.570 -0.077 0.000 2.827 412 I HA 0.639 4.809 4.170 0.000 0.000 0.298 412 I C 0.112 175.765 176.117 -0.772 0.000 1.235 412 I CA -0.743 60.224 61.300 -0.554 0.000 1.021 412 I CB 2.273 39.748 38.000 -0.874 0.000 1.259 412 I HN 0.932 nan 8.210 nan 0.000 0.427 413 S N 3.344 118.260 115.700 -1.306 0.000 2.687 413 S HA 0.798 5.268 4.470 0.000 0.000 0.283 413 S C -0.290 173.931 174.600 -0.631 0.000 1.170 413 S CA -0.190 57.234 58.200 -1.293 0.000 1.008 413 S CB 1.636 63.980 63.200 -1.426 0.000 1.026 413 S HN 0.725 nan 8.310 nan 0.000 0.541 414 T N -1.654 112.646 114.554 -0.423 0.000 2.916 414 T HA 0.695 5.045 4.350 0.000 0.000 0.292 414 T C -3.323 171.277 174.700 -0.167 0.000 1.055 414 T CA -2.323 59.639 62.100 -0.230 0.000 1.009 414 T CB 1.061 69.851 68.868 -0.130 0.000 1.118 414 T HN 0.410 nan 8.240 nan 0.000 0.497 415 P HA 0.245 nan 4.420 nan 0.000 0.271 415 P C 1.130 178.433 177.300 0.005 0.000 1.216 415 P CA -0.181 62.885 63.100 -0.057 0.000 0.776 415 P CB 0.331 32.007 31.700 -0.039 0.000 0.881 416 G N 1.940 110.761 108.800 0.036 0.000 2.509 416 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 416 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 416 G C 0.893 175.851 174.900 0.096 0.000 1.124 416 G CA 0.323 45.485 45.100 0.105 0.000 0.776 416 G HN 0.382 nan 8.290 nan 0.000 0.547 417 D N 0.614 121.048 120.400 0.057 0.000 2.312 417 D HA 0.012 4.652 4.640 0.000 0.000 0.211 417 D C 1.158 177.488 176.300 0.049 0.000 0.964 417 D CA 0.288 54.318 54.000 0.050 0.000 0.877 417 D CB 0.124 40.942 40.800 0.030 0.000 0.924 417 D HN 0.440 nan 8.370 nan 0.000 0.515 418 E N 1.281 121.509 120.200 0.047 0.000 2.418 418 E HA 0.035 4.385 4.350 0.000 0.000 0.261 418 E C 0.495 177.128 176.600 0.055 0.000 1.070 418 E CA -0.303 56.120 56.400 0.039 0.000 0.931 418 E CB 0.471 30.188 29.700 0.029 0.000 0.954 418 E HN 0.230 nan 8.360 nan 0.000 0.439 419 N N 1.037 119.755 118.700 0.030 0.000 2.364 419 N HA 0.015 4.755 4.740 0.000 0.000 0.264 419 N C 0.703 176.208 175.510 -0.008 0.000 1.263 419 N CA -0.377 52.688 53.050 0.025 0.000 0.959 419 N CB 0.517 39.006 38.487 0.003 0.000 1.204 419 N HN 0.415 nan 8.380 nan 0.000 0.550 420 R N -0.374 120.092 120.500 -0.056 0.000 2.083 420 R HA -0.153 4.187 4.340 0.000 0.000 0.237 420 R C 0.965 177.078 176.300 -0.312 0.000 1.137 420 R CA 1.627 57.563 56.100 -0.273 0.000 0.951 420 R CB -0.343 29.779 30.300 -0.296 0.000 0.851 420 R HN 0.577 nan 8.270 nan 0.000 0.434 421 N N 0.644 119.238 118.700 -0.177 0.000 2.084 421 N HA -0.175 4.565 4.740 0.000 0.000 0.190 421 N C 1.760 177.203 175.510 -0.111 0.000 1.030 421 N CA 1.604 54.569 53.050 -0.142 0.000 0.849 421 N CB -0.273 38.165 38.487 -0.081 0.000 1.012 421 N HN 0.417 nan 8.380 nan 0.000 0.423 422 Q N 0.031 119.789 119.800 -0.070 0.000 2.084 422 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 422 Q C 2.064 178.031 176.000 -0.056 0.000 0.978 422 Q CA 1.371 57.151 55.803 -0.037 0.000 0.844 422 Q CB -0.083 28.649 28.738 -0.009 0.000 0.898 422 Q HN 0.260 nan 8.270 nan 0.000 0.426 423 S N 0.333 115.994 115.700 -0.065 0.000 2.382 423 S HA -0.096 4.374 4.470 0.000 0.000 0.228 423 S C 1.854 176.402 174.600 -0.087 0.000 1.027 423 S CA 1.006 59.189 58.200 -0.028 0.000 0.991 423 S CB -0.045 63.215 63.200 0.101 0.000 0.823 423 S HN 0.321 nan 8.310 nan 0.000 0.469 424 M N 0.733 120.213 119.600 -0.201 0.000 2.319 424 M HA 0.107 4.587 4.480 0.000 0.000 0.265 424 M C 0.708 176.888 176.300 -0.199 0.000 1.068 424 M CA 0.946 56.127 55.300 -0.200 0.000 1.118 424 M CB -1.055 31.398 32.600 -0.245 0.000 1.395 424 M HN 0.227 nan 8.290 nan 0.000 0.435 425 L N 2.823 123.928 121.223 -0.198 0.000 2.583 425 L HA 0.027 4.367 4.340 0.000 0.000 0.239 425 L C 0.095 176.749 176.870 -0.359 0.000 1.347 425 L CA -0.443 54.203 54.840 -0.324 0.000 1.246 425 L CB -0.712 41.291 42.059 -0.094 0.000 1.496 425 L HN 0.201 nan 8.230 nan 0.000 0.413 426 D N -1.257 118.935 120.400 -0.346 0.000 2.896 426 D HA -0.056 4.584 4.640 0.000 0.000 0.240 426 D C 0.855 177.057 176.300 -0.163 0.000 1.193 426 D CA -0.471 53.421 54.000 -0.180 0.000 0.983 426 D CB 0.160 40.898 40.800 -0.104 0.000 1.074 426 D HN 0.233 nan 8.370 nan 0.000 0.496 427 Y N 0.834 121.138 120.300 0.006 0.000 2.333 427 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 427 Y C 2.793 178.702 175.900 0.015 0.000 1.144 427 Y CA 1.564 59.666 58.100 0.002 0.000 1.228 427 Y CB -0.713 37.756 38.460 0.015 0.000 0.985 427 Y HN 0.314 nan 8.280 nan 0.000 0.542 428 T N -1.728 112.926 114.554 0.167 0.000 2.915 428 T HA -0.204 4.146 4.350 0.000 0.000 0.269 428 T C 1.927 176.690 174.700 0.105 0.000 1.071 428 T CA 1.306 63.501 62.100 0.159 0.000 1.132 428 T CB -0.248 68.692 68.868 0.120 0.000 0.878 428 T HN 0.337 nan 8.240 nan 0.000 0.479 429 R N 0.740 121.256 120.500 0.026 0.000 2.075 429 R HA 0.168 4.508 4.340 0.000 0.000 0.226 429 R C 2.436 178.716 176.300 -0.034 0.000 1.114 429 R CA 0.880 56.980 56.100 0.000 0.000 0.972 429 R CB -0.407 29.877 30.300 -0.027 0.000 0.869 429 R HN 0.437 nan 8.270 nan 0.000 0.437 430 I N 1.323 121.824 120.570 -0.115 0.000 2.163 430 I HA -0.318 3.852 4.170 0.000 0.000 0.243 430 I C 1.608 177.477 176.117 -0.413 0.000 1.085 430 I CA 1.476 62.528 61.300 -0.413 0.000 1.347 430 I CB -0.398 37.362 38.000 -0.400 0.000 1.044 430 I HN 0.222 nan 8.210 nan 0.000 0.408 431 D N 0.032 120.350 120.400 -0.136 0.000 2.104 431 D HA -0.242 4.398 4.640 0.000 0.000 0.194 431 D C 1.942 178.107 176.300 -0.225 0.000 0.994 431 D CA 1.444 55.384 54.000 -0.100 0.000 0.830 431 D CB -0.469 40.474 40.800 0.239 0.000 0.959 431 D HN 0.371 nan 8.370 nan 0.000 0.452 432 Y N 1.216 121.417 120.300 -0.166 0.000 2.114 432 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 432 Y C 2.242 178.105 175.900 -0.061 0.000 1.143 432 Y CA 1.436 59.403 58.100 -0.221 0.000 1.135 432 Y CB -0.329 37.952 38.460 -0.300 0.000 0.980 432 Y HN -0.084 nan 8.280 nan 0.000 0.499 433 L N -0.346 120.914 121.223 0.062 0.000 2.017 433 L HA -0.252 4.088 4.340 0.000 0.000 0.208 433 L C 2.920 179.743 176.870 -0.078 0.000 1.073 433 L CA 1.406 56.279 54.840 0.056 0.000 0.745 433 L CB -1.154 40.965 42.059 0.101 0.000 0.894 433 L HN 0.570 nan 8.230 nan 0.000 0.432 434 c N -1.094 117.326 118.600 -0.300 0.000 2.425 434 c HA -0.098 4.472 4.570 0.000 0.000 0.277 434 c C 3.195 177.201 174.090 -0.140 0.000 1.280 434 c CA 0.447 56.661 56.329 -0.192 0.000 1.744 434 c CB -1.261 41.059 42.510 -0.316 0.000 1.989 434 c HN 0.621 nan 8.230 nan 0.000 0.491 435 S N 0.576 116.100 115.700 -0.294 0.000 2.402 435 S HA -0.198 4.272 4.470 0.000 0.000 0.229 435 S C 1.541 176.027 174.600 -0.190 0.000 1.021 435 S CA 1.709 59.710 58.200 -0.330 0.000 0.974 435 S CB -1.050 61.678 63.200 -0.786 0.000 0.800 435 S HN 0.801 nan 8.310 nan 0.000 0.484 436 H N 1.367 120.340 119.070 -0.162 0.000 2.363 436 H HA 0.278 4.834 4.556 0.000 0.000 0.301 436 H C 2.022 177.373 175.328 0.038 0.000 1.074 436 H CA 1.461 57.484 56.048 -0.041 0.000 1.354 436 H CB -0.337 29.354 29.762 -0.119 0.000 1.397 436 H HN 0.239 nan 8.280 nan 0.000 0.516 437 L N -0.663 120.600 121.223 0.067 0.000 2.083 437 L HA -0.235 4.105 4.340 0.000 0.000 0.209 437 L C 2.641 179.624 176.870 0.188 0.000 1.083 437 L CA 0.929 55.820 54.840 0.086 0.000 0.752 437 L CB -0.379 41.660 42.059 -0.033 0.000 0.899 437 L HN 0.463 nan 8.230 nan 0.000 0.433 438 c N -0.174 118.471 118.600 0.075 0.000 2.413 438 c HA -0.233 4.337 4.570 0.000 0.000 0.277 438 c C 2.718 176.755 174.090 -0.088 0.000 1.228 438 c CA 0.726 57.029 56.329 -0.043 0.000 1.731 438 c CB -0.870 41.543 42.510 -0.160 0.000 2.042 438 c HN 0.466 nan 8.230 nan 0.000 0.468 439 F N 0.311 120.248 119.950 -0.022 0.000 2.216 439 F HA -0.023 4.504 4.527 0.000 0.000 0.300 439 F C 2.028 177.869 175.800 0.067 0.000 1.085 439 F CA 1.396 59.403 58.000 0.011 0.000 1.326 439 F CB -0.714 38.244 39.000 -0.071 0.000 1.027 439 F HN 0.187 nan 8.300 nan 0.000 0.497 440 L N 0.528 121.891 121.223 0.233 0.000 2.027 440 L HA -0.221 4.119 4.340 0.000 0.000 0.206 440 L C 2.166 179.097 176.870 0.102 0.000 1.074 440 L CA 1.827 56.790 54.840 0.204 0.000 0.745 440 L CB -1.153 41.085 42.059 0.297 0.000 0.898 440 L HN 0.097 nan 8.230 nan 0.000 0.433 441 N N -0.144 118.524 118.700 -0.054 0.000 2.104 441 N HA -0.280 4.460 4.740 0.000 0.000 0.190 441 N C 1.966 177.349 175.510 -0.213 0.000 1.024 441 N CA 1.862 54.632 53.050 -0.467 0.000 0.853 441 N CB -0.218 37.782 38.487 -0.811 0.000 1.008 441 N HN 0.387 nan 8.380 nan 0.000 0.424 442 K N -0.329 120.030 120.400 -0.069 0.000 2.097 442 K HA -0.069 4.251 4.320 0.000 0.000 0.206 442 K C 1.805 178.477 176.600 0.120 0.000 1.049 442 K CA 1.033 57.346 56.287 0.043 0.000 0.933 442 K CB -0.300 32.256 32.500 0.094 0.000 0.717 442 K HN 0.118 nan 8.250 nan 0.000 0.442 443 V N 1.159 121.106 119.914 0.054 0.000 2.548 443 V HA -0.152 3.968 4.120 0.000 0.000 0.249 443 V C 1.970 177.961 176.094 -0.172 0.000 1.055 443 V CA 1.245 63.354 62.300 -0.318 0.000 1.065 443 V CB -0.159 31.305 31.823 -0.598 0.000 0.681 443 V HN 0.308 nan 8.190 nan 0.000 0.462 444 I N -0.303 120.220 120.570 -0.080 0.000 2.179 444 I HA -0.263 3.907 4.170 0.000 0.000 0.242 444 I C 2.550 178.638 176.117 -0.049 0.000 1.088 444 I CA 1.839 63.114 61.300 -0.042 0.000 1.357 444 I CB -0.383 37.614 38.000 -0.005 0.000 1.051 444 I HN 0.237 nan 8.210 nan 0.000 0.409 445 K N 0.395 120.755 120.400 -0.066 0.000 2.062 445 K HA -0.132 4.188 4.320 0.000 0.000 0.205 445 K C 1.976 178.565 176.600 -0.017 0.000 1.051 445 K CA 1.280 57.539 56.287 -0.048 0.000 0.941 445 K CB -0.017 32.441 32.500 -0.070 0.000 0.719 445 K HN 0.369 nan 8.250 nan 0.000 0.440 446 E N 0.002 120.203 120.200 0.003 0.000 2.190 446 E HA -0.031 4.319 4.350 0.000 0.000 0.191 446 E C 1.393 177.998 176.600 0.008 0.000 0.978 446 E CA 0.604 57.026 56.400 0.037 0.000 0.839 446 E CB 0.410 30.194 29.700 0.140 0.000 0.787 446 E HN 0.036 nan 8.360 nan 0.000 0.473 447 K N 0.309 120.676 120.400 -0.055 0.000 2.373 447 K HA 0.032 4.352 4.320 0.000 0.000 0.200 447 K C -0.172 176.403 176.600 -0.042 0.000 1.054 447 K CA 0.170 56.417 56.287 -0.067 0.000 1.065 447 K CB 0.771 33.173 32.500 -0.164 0.000 0.886 447 K HN -0.063 nan 8.250 nan 0.000 0.546 448 D N 1.217 121.598 120.400 -0.032 0.000 2.800 448 D HA -0.132 4.508 4.640 0.000 0.000 0.232 448 D C -0.338 175.964 176.300 0.004 0.000 1.137 448 D CA 0.573 54.570 54.000 -0.006 0.000 0.718 448 D CB -1.423 39.382 40.800 0.008 0.000 1.084 448 D HN 0.084 nan 8.370 nan 0.000 0.432 449 V N -1.456 118.450 119.914 -0.014 0.000 2.637 449 V HA 0.313 4.433 4.120 0.000 0.000 0.296 449 V C 1.030 177.144 176.094 0.034 0.000 1.046 449 V CA -0.535 61.769 62.300 0.007 0.000 1.066 449 V CB 1.535 33.345 31.823 -0.021 0.000 0.968 449 V HN 0.241 nan 8.190 nan 0.000 0.483 450 N N 4.043 122.771 118.700 0.047 0.000 3.178 450 N HA 0.189 4.929 4.740 0.000 0.000 0.300 450 N C -0.598 174.905 175.510 -0.011 0.000 1.242 450 N CA -0.037 53.036 53.050 0.038 0.000 1.192 450 N CB -0.330 38.191 38.487 0.057 0.000 1.463 450 N HN 0.690 nan 8.380 nan 0.000 0.539 451 V N 2.698 122.622 119.914 0.017 0.000 2.407 451 V HA 0.261 4.381 4.120 0.000 0.000 0.278 451 V C 1.032 177.074 176.094 -0.087 0.000 1.037 451 V CA -0.323 61.959 62.300 -0.030 0.000 0.900 451 V CB 1.625 33.537 31.823 0.148 0.000 0.983 451 V HN 0.379 nan 8.190 nan 0.000 0.459 452 K N 2.815 122.854 120.400 -0.603 0.000 2.447 452 K HA 0.462 4.782 4.320 0.000 0.000 0.205 452 K C 0.465 176.280 176.600 -1.308 0.000 1.059 452 K CA 0.139 55.951 56.287 -0.791 0.000 1.065 452 K CB 1.512 33.661 32.500 -0.586 0.000 0.885 452 K HN 0.870 nan 8.250 nan 0.000 0.545 453 G N 0.514 108.451 108.800 -1.439 0.000 2.523 453 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 453 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 453 G C -2.465 172.130 174.900 -0.508 0.000 1.450 453 G CA -0.587 43.781 45.100 -1.221 0.000 0.790 453 G HN 0.050 nan 8.290 nan 0.000 0.496 454 Y N 0.202 120.258 120.300 -0.407 0.000 2.362 454 Y HA 0.672 5.222 4.550 0.000 0.000 0.326 454 Y C -1.563 174.342 175.900 0.009 0.000 1.083 454 Y CA -0.996 57.079 58.100 -0.043 0.000 1.073 454 Y CB 1.541 40.147 38.460 0.244 0.000 1.211 454 Y HN 0.501 nan 8.280 nan 0.000 0.433 455 L N 6.606 127.558 121.223 -0.452 0.000 2.342 455 L HA 0.798 5.138 4.340 0.000 0.000 0.276 455 L C -0.023 176.586 176.870 -0.436 0.000 0.997 455 L CA -1.075 53.582 54.840 -0.306 0.000 0.838 455 L CB 1.652 43.556 42.059 -0.260 0.000 1.224 455 L HN 0.808 nan 8.230 nan 0.000 0.416 456 A N 3.642 126.272 122.820 -0.318 0.000 2.425 456 A HA 0.202 4.522 4.320 0.000 0.000 0.249 456 A C -0.699 176.893 177.584 0.013 0.000 1.084 456 A CA -0.326 51.577 52.037 -0.224 0.000 0.781 456 A CB 0.554 19.460 19.000 -0.156 0.000 1.019 456 A HN 0.826 nan 8.150 nan 0.000 0.490 457 W N 2.064 123.318 121.300 -0.077 0.000 2.315 457 W HA 0.530 5.190 4.660 0.000 0.000 0.316 457 W C -0.191 176.381 176.519 0.088 0.000 1.211 457 W CA -0.106 57.243 57.345 0.006 0.000 1.201 457 W CB 1.404 30.884 29.460 0.034 0.000 1.184 457 W HN 0.877 nan 8.180 nan 0.000 0.544 458 A N 5.291 127.901 122.820 -0.351 0.000 2.350 458 A HA 0.352 4.672 4.320 0.000 0.000 0.318 458 A C 0.438 177.815 177.584 -0.346 0.000 1.132 458 A CA -0.710 50.842 52.037 -0.808 0.000 0.811 458 A CB 1.636 19.789 19.000 -1.411 0.000 1.313 458 A HN 0.910 nan 8.150 nan 0.000 0.454 459 L N 0.527 121.580 121.223 -0.283 0.000 2.012 459 L HA 0.146 4.486 4.340 0.000 0.000 0.210 459 L C 0.918 177.729 176.870 -0.098 0.000 1.073 459 L CA 2.005 56.783 54.840 -0.104 0.000 0.748 459 L CB -0.113 41.924 42.059 -0.037 0.000 0.891 459 L HN 0.871 nan 8.230 nan 0.000 0.431 460 G N -1.817 106.907 108.800 -0.126 0.000 2.684 460 G HA2 0.274 4.234 3.960 0.000 0.000 0.290 460 G HA3 0.274 4.234 3.960 0.000 0.000 0.290 460 G C -1.815 173.058 174.900 -0.046 0.000 1.425 460 G CA -0.698 44.354 45.100 -0.080 0.000 0.822 460 G HN -0.044 nan 8.290 nan 0.000 0.482 461 D N 0.599 120.991 120.400 -0.014 0.000 2.472 461 D HA 0.292 4.932 4.640 0.000 0.000 0.237 461 D C 0.364 176.886 176.300 0.370 0.000 1.141 461 D CA 0.744 54.834 54.000 0.149 0.000 0.875 461 D CB 1.102 41.929 40.800 0.045 0.000 1.192 461 D HN 0.571 nan 8.370 nan 0.000 0.450 462 N N -0.281 118.693 118.700 0.458 0.000 3.277 462 N HA 0.123 4.863 4.740 0.000 0.000 0.278 462 N C -1.540 174.028 175.510 0.098 0.000 1.544 462 N CA -0.870 52.407 53.050 0.377 0.000 0.869 462 N CB 0.168 38.724 38.487 0.116 0.000 1.584 462 N HN 0.311 nan 8.380 nan 0.000 0.564 463 Y N 0.531 120.684 120.300 -0.246 0.000 2.402 463 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 463 Y C -0.028 175.574 175.900 -0.497 0.000 1.076 463 Y CA -0.291 57.323 58.100 -0.809 0.000 1.299 463 Y CB 0.662 38.710 38.460 -0.687 0.000 1.197 463 Y HN 0.685 nan 8.280 nan 0.000 0.517 464 E N 5.914 125.391 120.200 -1.204 0.000 2.146 464 E HA 0.263 4.613 4.350 0.000 0.000 0.282 464 E C -1.385 174.536 176.600 -1.131 0.000 0.989 464 E CA -0.515 55.393 56.400 -0.820 0.000 0.799 464 E CB 0.099 29.653 29.700 -0.243 0.000 1.088 464 E HN 0.495 nan 8.360 nan 0.000 0.397 465 F N 4.535 124.134 119.950 -0.585 0.000 2.629 465 F HA -0.038 4.489 4.527 0.000 0.000 0.377 465 F C 1.390 177.158 175.800 -0.053 0.000 1.101 465 F CA 1.484 59.316 58.000 -0.280 0.000 1.301 465 F CB -0.123 38.761 39.000 -0.193 0.000 1.062 465 F HN 0.804 nan 8.300 nan 0.000 0.583 466 N N -0.717 118.234 118.700 0.418 0.000 2.951 466 N HA -0.253 4.487 4.740 0.000 0.000 0.218 466 N C 0.521 176.137 175.510 0.176 0.000 0.858 466 N CA 1.453 54.721 53.050 0.363 0.000 1.050 466 N CB -0.596 38.073 38.487 0.303 0.000 1.012 466 N HN 0.471 nan 8.380 nan 0.000 0.611 467 K N 0.443 120.843 120.400 -0.000 0.000 2.402 467 K HA 0.341 4.661 4.320 0.000 0.000 0.204 467 K C 1.427 177.954 176.600 -0.122 0.000 1.056 467 K CA 0.704 56.971 56.287 -0.034 0.000 1.069 467 K CB 0.743 33.218 32.500 -0.041 0.000 0.888 467 K HN 0.372 nan 8.250 nan 0.000 0.546 468 G N 1.993 110.641 108.800 -0.252 0.000 2.583 468 G HA2 -0.341 3.619 3.960 0.000 0.000 0.292 468 G HA3 -0.341 3.619 3.960 0.000 0.000 0.292 468 G C 0.244 174.742 174.900 -0.669 0.000 1.203 468 G CA 0.341 45.279 45.100 -0.271 0.000 0.987 468 G HN 0.229 nan 8.290 nan 0.000 0.554 469 F N 1.979 121.862 119.950 -0.110 0.000 2.684 469 F HA 0.326 4.853 4.527 0.000 0.000 0.298 469 F C 2.463 178.232 175.800 -0.050 0.000 1.120 469 F CA 0.881 58.766 58.000 -0.190 0.000 1.332 469 F CB 0.604 39.295 39.000 -0.515 0.000 0.986 469 F HN 0.561 nan 8.300 nan 0.000 0.524 470 T N -2.194 112.392 114.554 0.053 0.000 3.085 470 T HA 0.133 4.483 4.350 0.000 0.000 0.263 470 T C 0.565 175.282 174.700 0.030 0.000 1.127 470 T CA 0.689 62.822 62.100 0.056 0.000 1.103 470 T CB -0.696 68.195 68.868 0.037 0.000 0.921 470 T HN 0.046 nan 8.240 nan 0.000 0.510 471 V N -2.235 117.686 119.914 0.012 0.000 3.040 471 V HA 0.771 4.891 4.120 0.000 0.000 0.312 471 V C -1.086 175.027 176.094 0.033 0.000 1.115 471 V CA -1.785 60.495 62.300 -0.034 0.000 0.998 471 V CB 2.154 33.898 31.823 -0.132 0.000 1.042 471 V HN 0.149 nan 8.190 nan 0.000 0.433 472 R N 1.636 122.117 120.500 -0.031 0.000 2.599 472 R HA 0.633 4.973 4.340 0.000 0.000 0.295 472 R C -0.972 175.285 176.300 -0.071 0.000 0.963 472 R CA -0.436 55.702 56.100 0.063 0.000 0.883 472 R CB 2.125 32.474 30.300 0.082 0.000 1.171 472 R HN 0.828 nan 8.270 nan 0.000 0.450 473 F N -0.215 119.757 119.950 0.037 0.000 2.706 473 F HA 0.260 4.787 4.527 0.000 0.000 0.313 473 F C 1.426 177.200 175.800 -0.042 0.000 1.096 473 F CA -0.346 57.672 58.000 0.030 0.000 1.219 473 F CB 1.105 40.215 39.000 0.183 0.000 1.051 473 F HN 0.658 nan 8.300 nan 0.000 0.568 474 G N 0.256 109.117 108.800 0.101 0.000 2.527 474 G HA2 0.286 4.246 3.960 0.000 0.000 0.248 474 G HA3 0.286 4.246 3.960 0.000 0.000 0.248 474 G C 0.477 175.388 174.900 0.018 0.000 1.231 474 G CA -0.285 44.819 45.100 0.008 0.000 0.838 474 G HN 0.105 nan 8.290 nan 0.000 0.570 475 L N 0.802 122.028 121.223 0.003 0.000 2.509 475 L HA 0.184 4.524 4.340 0.000 0.000 0.222 475 L C 1.672 178.564 176.870 0.036 0.000 1.123 475 L CA 0.784 55.645 54.840 0.035 0.000 0.856 475 L CB -0.110 41.982 42.059 0.056 0.000 0.985 475 L HN 0.572 nan 8.230 nan 0.000 0.456 476 S N -2.206 113.501 115.700 0.011 0.000 2.521 476 S HA 0.457 4.927 4.470 0.000 0.000 0.295 476 S C -0.898 173.702 174.600 -0.001 0.000 1.098 476 S CA -0.698 57.506 58.200 0.007 0.000 0.999 476 S CB 1.237 64.423 63.200 -0.024 0.000 1.034 476 S HN 0.067 nan 8.310 nan 0.000 0.483 477 Y N 3.158 123.387 120.300 -0.117 0.000 2.319 477 Y HA 0.647 5.197 4.550 0.000 0.000 0.328 477 Y C -0.625 175.125 175.900 -0.251 0.000 1.133 477 Y CA -0.576 57.425 58.100 -0.165 0.000 1.265 477 Y CB 0.550 38.921 38.460 -0.149 0.000 1.218 477 Y HN 0.692 nan 8.280 nan 0.000 0.508 478 I N 5.769 125.727 120.570 -1.021 0.000 2.498 478 I HA 0.177 4.347 4.170 0.000 0.000 0.290 478 I C -1.073 174.122 176.117 -1.537 0.000 1.032 478 I CA -1.009 59.668 61.300 -1.038 0.000 1.073 478 I CB 1.677 39.077 38.000 -1.000 0.000 1.251 478 I HN 0.557 nan 8.210 nan 0.000 0.426 479 D N 5.125 124.994 120.400 -0.885 0.000 2.316 479 D HA 0.098 4.738 4.640 0.000 0.000 0.245 479 D C 0.434 176.394 176.300 -0.566 0.000 1.171 479 D CA -0.093 53.544 54.000 -0.606 0.000 0.856 479 D CB 0.753 41.454 40.800 -0.166 0.000 1.090 479 D HN 0.389 nan 8.370 nan 0.000 0.476 480 W N 2.611 123.800 121.300 -0.186 0.000 2.611 480 W HA -0.027 4.633 4.660 0.000 0.000 0.251 480 W C 1.508 177.939 176.519 -0.147 0.000 1.265 480 W CA -0.467 56.751 57.345 -0.211 0.000 1.295 480 W CB 0.111 29.395 29.460 -0.292 0.000 1.129 480 W HN 0.367 nan 8.180 nan 0.000 0.630 481 N N 0.124 118.853 118.700 0.047 0.000 2.422 481 N HA -0.044 4.696 4.740 0.000 0.000 0.181 481 N C -0.101 175.411 175.510 0.003 0.000 1.080 481 N CA 0.841 53.909 53.050 0.030 0.000 0.893 481 N CB 0.035 38.534 38.487 0.020 0.000 0.973 481 N HN 0.029 nan 8.380 nan 0.000 0.456 482 N N 0.152 118.830 118.700 -0.036 0.000 2.969 482 N HA -0.026 4.714 4.740 0.000 0.000 0.230 482 N C 0.117 175.556 175.510 -0.119 0.000 1.397 482 N CA -0.158 52.860 53.050 -0.053 0.000 0.762 482 N CB 0.300 38.752 38.487 -0.058 0.000 1.495 482 N HN -0.175 nan 8.380 nan 0.000 0.583 483 V N 0.415 120.284 119.914 -0.076 0.000 3.592 483 V HA 0.092 4.212 4.120 0.000 0.000 0.272 483 V C 1.494 177.442 176.094 -0.243 0.000 1.228 483 V CA 1.229 63.452 62.300 -0.128 0.000 1.173 483 V CB -0.922 30.942 31.823 0.069 0.000 0.873 483 V HN 0.420 nan 8.190 nan 0.000 0.476 484 T N 0.773 115.083 114.554 -0.407 0.000 2.674 484 T HA -0.075 4.275 4.350 0.000 0.000 0.265 484 T C 0.671 175.052 174.700 -0.531 0.000 1.039 484 T CA 1.678 63.266 62.100 -0.854 0.000 1.150 484 T CB -0.329 68.108 68.868 -0.718 0.000 0.864 484 T HN 0.592 nan 8.240 nan 0.000 0.427 485 D N 1.275 121.475 120.400 -0.332 0.000 2.341 485 D HA 0.397 5.037 4.640 0.000 0.000 0.245 485 D C 0.012 176.193 176.300 -0.198 0.000 1.106 485 D CA 0.051 53.911 54.000 -0.233 0.000 0.905 485 D CB 0.715 41.416 40.800 -0.163 0.000 1.202 485 D HN 0.061 nan 8.370 nan 0.000 0.426 486 R N 1.488 121.898 120.500 -0.151 0.000 2.388 486 R HA 0.332 4.672 4.340 0.000 0.000 0.314 486 R C -1.091 175.165 176.300 -0.074 0.000 0.959 486 R CA -0.611 55.417 56.100 -0.120 0.000 0.851 486 R CB 1.192 31.426 30.300 -0.109 0.000 1.168 486 R HN 0.181 nan 8.270 nan 0.000 0.472 487 D N 3.213 123.595 120.400 -0.029 0.000 2.256 487 D HA 0.201 4.841 4.640 0.000 0.000 0.240 487 D C 0.161 176.461 176.300 0.001 0.000 1.062 487 D CA -0.454 53.536 54.000 -0.016 0.000 0.832 487 D CB 1.578 42.375 40.800 -0.004 0.000 1.135 487 D HN 0.258 nan 8.370 nan 0.000 0.484 488 L N 2.325 123.540 121.223 -0.012 0.000 2.540 488 L HA 0.005 4.345 4.340 0.000 0.000 0.276 488 L C 1.338 178.208 176.870 0.001 0.000 1.212 488 L CA 0.445 55.288 54.840 0.006 0.000 0.893 488 L CB 0.214 42.279 42.059 0.010 0.000 1.138 488 L HN 0.112 nan 8.230 nan 0.000 0.491 489 K N 2.638 123.045 120.400 0.012 0.000 2.318 489 K HA 0.177 4.497 4.320 0.000 0.000 0.243 489 K C 0.980 177.569 176.600 -0.019 0.000 1.047 489 K CA -0.943 55.331 56.287 -0.022 0.000 0.937 489 K CB 0.649 33.143 32.500 -0.009 0.000 1.225 489 K HN 0.351 nan 8.250 nan 0.000 0.506 490 K N 0.795 121.144 120.400 -0.085 0.000 2.074 490 K HA -0.171 4.150 4.320 0.000 0.000 0.209 490 K C 2.166 178.802 176.600 0.061 0.000 1.048 490 K CA 2.174 58.414 56.287 -0.077 0.000 0.926 490 K CB -0.554 31.757 32.500 -0.315 0.000 0.713 490 K HN 0.704 nan 8.250 nan 0.000 0.444 491 S N -0.033 115.700 115.700 0.055 0.000 2.368 491 S HA -0.101 4.369 4.470 0.000 0.000 0.225 491 S C 2.300 177.087 174.600 0.311 0.000 1.030 491 S CA 1.305 59.629 58.200 0.207 0.000 0.999 491 S CB -0.974 62.297 63.200 0.117 0.000 0.844 491 S HN 0.350 nan 8.310 nan 0.000 0.459 492 G N 1.367 110.274 108.800 0.179 0.000 2.442 492 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 492 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 492 G C 1.533 176.528 174.900 0.158 0.000 1.141 492 G CA 0.868 46.074 45.100 0.175 0.000 0.763 492 G HN 0.633 nan 8.290 nan 0.000 0.554 493 Q N -1.160 118.719 119.800 0.131 0.000 2.079 493 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 493 Q C 2.184 178.271 176.000 0.143 0.000 0.974 493 Q CA 1.377 57.242 55.803 0.103 0.000 0.840 493 Q CB -0.283 28.503 28.738 0.080 0.000 0.898 493 Q HN 0.697 nan 8.270 nan 0.000 0.430 494 W N 0.369 121.723 121.300 0.089 0.000 2.335 494 W HA -0.282 4.378 4.660 0.000 0.000 0.311 494 W C 1.959 178.597 176.519 0.199 0.000 1.213 494 W CA 1.396 58.817 57.345 0.126 0.000 1.274 494 W CB -0.538 28.991 29.460 0.114 0.000 1.148 494 W HN 0.147 nan 8.180 nan 0.000 0.498 495 Y N 1.644 121.731 120.300 -0.356 0.000 2.224 495 Y HA -0.258 4.292 4.550 0.000 0.000 0.289 495 Y C 2.751 178.416 175.900 -0.392 0.000 1.146 495 Y CA 2.430 60.121 58.100 -0.682 0.000 1.182 495 Y CB -1.196 37.129 38.460 -0.225 0.000 0.983 495 Y HN 0.271 nan 8.280 nan 0.000 0.524 496 Q N -1.178 118.520 119.800 -0.171 0.000 2.096 496 Q HA -0.222 4.119 4.340 0.000 0.000 0.204 496 Q C 2.535 178.404 176.000 -0.217 0.000 0.982 496 Q CA 2.116 57.806 55.803 -0.188 0.000 0.850 496 Q CB -0.355 28.333 28.738 -0.083 0.000 0.901 496 Q HN 0.411 nan 8.270 nan 0.000 0.422 497 S N -0.619 114.960 115.700 -0.203 0.000 2.387 497 S HA -0.124 4.346 4.470 0.000 0.000 0.226 497 S C 1.535 175.979 174.600 -0.260 0.000 1.026 497 S CA 0.855 58.949 58.200 -0.177 0.000 0.972 497 S CB -0.454 62.697 63.200 -0.081 0.000 0.814 497 S HN 0.558 nan 8.310 nan 0.000 0.477 498 F N 2.123 121.710 119.950 -0.604 0.000 2.126 498 F HA -0.060 4.467 4.527 0.000 0.000 0.299 498 F C 1.758 177.235 175.800 -0.539 0.000 1.096 498 F CA 1.633 59.268 58.000 -0.609 0.000 1.255 498 F CB -0.360 38.048 39.000 -0.987 0.000 0.997 498 F HN 0.219 nan 8.300 nan 0.000 0.479 499 I N -0.693 119.615 120.570 -0.438 0.000 2.252 499 I HA -0.197 3.973 4.170 0.000 0.000 0.245 499 I C 0.528 176.447 176.117 -0.329 0.000 1.102 499 I CA 1.163 62.191 61.300 -0.453 0.000 1.385 499 I CB -0.426 37.329 38.000 -0.408 0.000 1.064 499 I HN -0.002 nan 8.210 nan 0.000 0.414 500 S N 2.014 117.557 115.700 -0.262 0.000 2.130 500 S HA 0.332 4.802 4.470 0.000 0.000 0.165 500 S C -2.121 172.383 174.600 -0.159 0.000 1.677 500 S CA -1.013 57.080 58.200 -0.178 0.000 1.227 500 S CB 0.775 63.898 63.200 -0.128 0.000 1.115 500 S HN 0.115 nan 8.310 nan 0.000 0.452 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 501 P CB 0.000 31.597 31.700 -0.171 0.000 0.726