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 1dwj_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 QWYQTFISP 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 0.000 176.567 176.600 -0.055 0.000 1.382 3 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 3 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 4 I N 2.793 123.321 120.570 -0.069 0.000 2.331 4 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 4 I C 0.178 176.215 176.117 -0.134 0.000 0.998 4 I CA -0.139 61.100 61.300 -0.101 0.000 1.267 4 I CB 1.640 39.571 38.000 -0.115 0.000 1.386 4 I HN 0.254 nan 8.210 nan 0.000 0.476 5 T N 5.248 119.717 114.554 -0.141 0.000 2.797 5 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 5 T C -0.647 173.905 174.700 -0.247 0.000 0.991 5 T CA -0.364 61.635 62.100 -0.168 0.000 0.979 5 T CB 0.935 69.744 68.868 -0.098 0.000 0.943 5 T HN 0.528 nan 8.240 nan 0.000 0.444 6 C N 3.149 122.212 119.300 -0.396 0.000 2.563 6 C HA 0.528 4.988 4.460 -0.000 0.000 0.314 6 C C 0.093 174.911 174.990 -0.287 0.000 1.199 6 C CA -1.223 57.458 59.018 -0.563 0.000 1.564 6 C CB 1.245 28.082 27.740 -1.505 0.000 2.173 6 C HN 0.859 nan 8.230 nan 0.000 0.485 7 Q N 0.912 120.692 119.800 -0.034 0.000 2.259 7 Q HA 0.281 4.621 4.340 -0.000 0.000 0.249 7 Q C 0.403 176.689 176.000 0.477 0.000 0.914 7 Q CA -0.008 55.933 55.803 0.229 0.000 0.904 7 Q CB 1.475 30.427 28.738 0.357 0.000 1.213 7 Q HN 0.683 nan 8.270 nan 0.000 0.428 8 E N 0.640 121.116 120.200 0.460 0.000 2.447 8 E HA 0.095 4.445 4.350 -0.000 0.000 0.204 8 E C -0.327 176.565 176.600 0.486 0.000 0.977 8 E CA 0.135 56.830 56.400 0.492 0.000 0.950 8 E CB 0.615 30.507 29.700 0.320 0.000 0.975 8 E HN 0.500 nan 8.360 nan 0.000 0.496 9 N N 1.013 119.866 118.700 0.256 0.000 2.265 9 N HA 0.299 5.039 4.740 -0.000 0.000 0.300 9 N C -0.441 174.700 175.510 -0.615 0.000 1.148 9 N CA -0.530 52.488 53.050 -0.053 0.000 0.772 9 N CB 2.125 40.616 38.487 0.006 0.000 1.434 9 N HN -0.082 nan 8.380 nan 0.000 0.481 10 L N 1.648 122.456 121.223 -0.691 0.000 2.506 10 L HA 0.146 4.486 4.340 -0.000 0.000 0.281 10 L C -1.567 175.080 176.870 -0.372 0.000 1.228 10 L CA -0.988 53.431 54.840 -0.702 0.000 0.850 10 L CB -0.431 41.431 42.059 -0.330 0.000 1.110 10 L HN 0.333 nan 8.230 nan 0.000 0.496 11 P HA 0.362 nan 4.420 nan 0.000 0.292 11 P C -1.017 176.087 177.300 -0.326 0.000 1.283 11 P CA -0.489 62.433 63.100 -0.298 0.000 0.835 11 P CB 0.899 32.523 31.700 -0.126 0.000 1.017 12 F N 0.563 120.539 119.950 0.043 0.000 2.371 12 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 12 F C 1.810 177.621 175.800 0.018 0.000 1.107 12 F CA -0.065 57.956 58.000 0.035 0.000 1.137 12 F CB 0.807 39.834 39.000 0.046 0.000 1.214 12 F HN 0.347 nan 8.300 nan 0.000 0.536 13 T N -4.037 110.647 114.554 0.217 0.000 3.170 13 T HA 0.083 4.433 4.350 -0.000 0.000 0.288 13 T C 1.008 175.782 174.700 0.124 0.000 0.992 13 T CA 0.047 62.224 62.100 0.127 0.000 0.909 13 T CB -1.117 67.801 68.868 0.082 0.000 1.133 13 T HN 0.738 nan 8.240 nan 0.000 0.530 14 C N 0.551 119.931 119.300 0.133 0.000 2.539 14 C HA 0.505 4.965 4.460 -0.000 0.000 0.271 14 C C 2.654 177.733 174.990 0.148 0.000 1.412 14 C CA -0.178 58.909 59.018 0.115 0.000 1.729 14 C CB -1.705 26.067 27.740 0.053 0.000 1.739 14 C HN 0.561 nan 8.230 nan 0.000 0.570 15 G N 1.000 109.857 108.800 0.094 0.000 2.625 15 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 15 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 15 G C 0.570 175.669 174.900 0.332 0.000 1.132 15 G CA 0.204 45.348 45.100 0.074 0.000 0.782 15 G HN 0.570 nan 8.290 nan 0.000 0.538 16 N N 0.986 119.839 118.700 0.256 0.000 2.408 16 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 16 N C 1.568 177.232 175.510 0.257 0.000 1.064 16 N CA 0.305 53.497 53.050 0.236 0.000 0.952 16 N CB 1.284 39.858 38.487 0.146 0.000 1.093 16 N HN 0.056 nan 8.380 nan 0.000 0.490 17 T N -0.491 114.211 114.554 0.246 0.000 3.160 17 T HA 0.037 4.387 4.350 -0.000 0.000 0.257 17 T C 0.656 175.393 174.700 0.063 0.000 1.147 17 T CA 0.413 62.611 62.100 0.163 0.000 1.064 17 T CB 0.125 69.039 68.868 0.078 0.000 0.949 17 T HN 0.284 nan 8.240 nan 0.000 0.526 18 D N 1.455 121.896 120.400 0.069 0.000 2.249 18 D HA 0.220 4.860 4.640 -0.000 0.000 0.205 18 D C 2.119 178.440 176.300 0.035 0.000 0.962 18 D CA 1.017 55.038 54.000 0.035 0.000 0.860 18 D CB -0.037 40.786 40.800 0.038 0.000 0.955 18 D HN 0.606 nan 8.370 nan 0.000 0.505 19 A N -0.262 122.597 122.820 0.065 0.000 2.115 19 A HA 0.284 4.604 4.320 -0.000 0.000 0.211 19 A C 0.684 178.311 177.584 0.071 0.000 1.169 19 A CA 0.112 52.183 52.037 0.057 0.000 0.787 19 A CB 0.365 19.404 19.000 0.065 0.000 0.858 19 A HN 0.198 nan 8.150 nan 0.000 0.474 20 L N 0.473 121.771 121.223 0.126 0.000 2.543 20 L HA 0.621 4.961 4.340 -0.000 0.000 0.265 20 L C -1.529 175.434 176.870 0.154 0.000 0.945 20 L CA -0.377 54.573 54.840 0.184 0.000 0.869 20 L CB 1.890 44.129 42.059 0.300 0.000 1.294 20 L HN 0.443 nan 8.230 nan 0.000 0.405 21 N N 0.627 119.251 118.700 -0.127 0.000 3.179 21 N HA 0.347 5.087 4.740 -0.000 0.000 0.250 21 N C 0.097 175.028 175.510 -0.966 0.000 1.507 21 N CA -0.319 52.246 53.050 -0.809 0.000 0.883 21 N CB 0.665 38.886 38.487 -0.444 0.000 1.435 21 N HN 0.341 nan 8.380 nan 0.000 0.532 22 S N -1.113 113.839 115.700 -1.246 0.000 2.442 22 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 22 S C 1.142 175.706 174.600 -0.060 0.000 1.007 22 S CA 1.198 58.998 58.200 -0.668 0.000 0.965 22 S CB -0.784 62.088 63.200 -0.547 0.000 0.773 22 S HN 0.499 nan 8.310 nan 0.000 0.504 23 S N 1.863 117.487 115.700 -0.125 0.000 2.515 23 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 23 S C 1.840 176.446 174.600 0.009 0.000 0.987 23 S CA 0.817 59.004 58.200 -0.022 0.000 0.936 23 S CB -0.404 62.759 63.200 -0.061 0.000 0.766 23 S HN 0.688 nan 8.310 nan 0.000 0.528 24 S N 0.926 116.638 115.700 0.021 0.000 2.474 24 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 24 S C 0.315 174.786 174.600 -0.215 0.000 0.997 24 S CA 0.634 58.780 58.200 -0.090 0.000 0.949 24 S CB -0.121 62.998 63.200 -0.134 0.000 0.766 24 S HN 0.373 nan 8.310 nan 0.000 0.517 25 F N 1.503 121.399 119.950 -0.089 0.000 2.461 25 F HA 0.455 4.982 4.527 -0.000 0.000 0.332 25 F C 1.012 176.791 175.800 -0.034 0.000 1.073 25 F CA -1.371 56.543 58.000 -0.144 0.000 1.017 25 F CB 0.297 39.083 39.000 -0.357 0.000 1.301 25 F HN -0.220 nan 8.300 nan 0.000 0.492 26 S N -0.005 115.816 115.700 0.202 0.000 2.573 26 S HA 0.017 4.487 4.470 -0.000 0.000 0.277 26 S C 1.189 175.926 174.600 0.229 0.000 1.346 26 S CA 0.024 58.338 58.200 0.190 0.000 1.034 26 S CB 0.771 64.096 63.200 0.207 0.000 0.879 26 S HN 0.725 nan 8.310 nan 0.000 0.528 27 S N 1.034 116.830 115.700 0.160 0.000 2.423 27 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 27 S C 1.070 175.767 174.600 0.162 0.000 1.014 27 S CA 1.085 59.372 58.200 0.144 0.000 0.965 27 S CB -0.448 62.808 63.200 0.094 0.000 0.785 27 S HN 0.851 nan 8.310 nan 0.000 0.495 28 D N 0.014 120.514 120.400 0.166 0.000 2.340 28 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 28 D C 0.132 176.524 176.300 0.153 0.000 1.039 28 D CA -0.536 53.548 54.000 0.141 0.000 0.866 28 D CB -0.813 40.054 40.800 0.111 0.000 0.913 28 D HN 0.413 nan 8.370 nan 0.000 0.523 29 F N 1.541 121.507 119.950 0.026 0.000 2.602 29 F HA 0.057 4.584 4.527 -0.000 0.000 0.385 29 F C 0.601 176.279 175.800 -0.203 0.000 1.063 29 F CA -0.370 57.568 58.000 -0.103 0.000 1.233 29 F CB 0.423 39.341 39.000 -0.137 0.000 1.067 29 F HN -0.178 nan 8.300 nan 0.000 0.564 30 I N 7.506 127.838 120.570 -0.397 0.000 2.352 30 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 30 I C -0.452 175.456 176.117 -0.349 0.000 1.036 30 I CA -0.321 60.846 61.300 -0.223 0.000 1.336 30 I CB -0.053 37.861 38.000 -0.143 0.000 1.407 30 I HN 0.350 nan 8.210 nan 0.000 0.497 31 F N 4.216 124.260 119.950 0.157 0.000 2.458 31 F HA 0.732 5.259 4.527 0.000 0.000 0.336 31 F C 0.790 176.688 175.800 0.163 0.000 1.114 31 F CA -0.254 57.883 58.000 0.227 0.000 0.987 31 F CB 2.099 41.218 39.000 0.198 0.000 1.130 31 F HN 0.551 nan 8.300 nan 0.000 0.458 32 G N 0.959 109.999 108.800 0.400 0.000 2.664 32 G HA2 0.648 4.608 3.960 -0.000 0.000 0.303 32 G HA3 0.648 4.608 3.960 -0.000 0.000 0.303 32 G C -1.586 173.524 174.900 0.350 0.000 1.243 32 G CA -0.310 44.983 45.100 0.322 0.000 0.826 32 G HN 0.774 nan 8.290 nan 0.000 0.498 33 V N -3.251 116.827 119.914 0.273 0.000 3.158 33 V HA 1.018 5.138 4.120 -0.000 0.000 0.311 33 V C -0.063 176.142 176.094 0.184 0.000 1.181 33 V CA -0.452 61.969 62.300 0.202 0.000 1.054 33 V CB 1.209 33.152 31.823 0.200 0.000 1.085 33 V HN 2.152 nan 8.190 nan 0.000 0.446 34 A N 0.879 123.738 122.820 0.065 0.000 2.479 34 A HA 1.057 5.377 4.320 -0.000 0.000 0.296 34 A C -0.268 177.149 177.584 -0.278 0.000 1.121 34 A CA 0.026 52.059 52.037 -0.007 0.000 0.743 34 A CB 1.813 20.945 19.000 0.221 0.000 1.323 34 A HN 2.398 nan 8.150 nan 0.000 0.415 35 S N -0.544 115.024 115.700 -0.220 0.000 2.688 35 S HA 0.881 5.351 4.470 -0.000 0.000 0.275 35 S C -0.510 174.078 174.600 -0.019 0.000 1.175 35 S CA 0.097 58.092 58.200 -0.342 0.000 0.818 35 S CB 1.105 64.270 63.200 -0.058 0.000 1.157 35 S HN 2.277 nan 8.310 nan 0.000 0.482 36 S N -0.452 115.230 115.700 -0.029 0.000 2.595 36 S HA 0.814 5.284 4.470 -0.000 0.000 0.281 36 S C 0.972 175.572 174.600 -0.000 0.000 1.117 36 S CA -0.402 57.716 58.200 -0.137 0.000 0.873 36 S CB 1.129 63.860 63.200 -0.780 0.000 1.108 36 S HN 1.723 nan 8.310 nan 0.000 0.477 37 A N 1.065 123.938 122.820 0.088 0.000 1.858 37 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 37 A C 1.854 179.525 177.584 0.144 0.000 1.190 37 A CA 1.800 53.961 52.037 0.206 0.000 0.617 37 A CB -1.551 17.633 19.000 0.306 0.000 0.827 37 A HN 1.090 nan 8.150 nan 0.000 0.443 38 Y N 0.518 120.844 120.300 0.044 0.000 2.333 38 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 38 Y C 2.415 178.287 175.900 -0.048 0.000 1.144 38 Y CA 2.120 60.236 58.100 0.027 0.000 1.228 38 Y CB -0.220 38.286 38.460 0.077 0.000 0.985 38 Y HN 0.457 nan 8.280 nan 0.000 0.542 39 Q N -0.664 119.037 119.800 -0.166 0.000 2.331 39 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 39 Q C 1.757 177.704 176.000 -0.088 0.000 0.944 39 Q CA 1.534 57.220 55.803 -0.195 0.000 0.892 39 Q CB 0.168 28.797 28.738 -0.181 0.000 0.983 39 Q HN 0.772 nan 8.270 nan 0.000 0.482 40 I N -4.842 115.710 120.570 -0.029 0.000 4.456 40 I HA 0.206 4.376 4.170 -0.000 0.000 0.329 40 I C 1.459 177.628 176.117 0.087 0.000 1.313 40 I CA -0.004 61.334 61.300 0.062 0.000 1.205 40 I CB 0.344 38.403 38.000 0.098 0.000 1.179 40 I HN -0.131 nan 8.210 nan 0.000 0.419 41 E N 2.373 122.604 120.200 0.052 0.000 2.060 41 E HA 0.298 4.648 4.350 -0.000 0.000 0.189 41 E C 0.979 177.590 176.600 0.019 0.000 0.974 41 E CA 0.908 57.349 56.400 0.068 0.000 0.808 41 E CB 0.052 29.790 29.700 0.063 0.000 0.768 41 E HN 0.605 nan 8.360 nan 0.000 0.453 42 G N 0.006 108.770 108.800 -0.060 0.000 2.690 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 42 G C 0.484 175.314 174.900 -0.116 0.000 1.277 42 G CA -0.125 44.926 45.100 -0.082 0.000 0.799 42 G HN 0.159 nan 8.290 nan 0.000 0.613 43 T N -0.593 113.899 114.554 -0.104 0.000 3.085 43 T HA 0.208 4.558 4.350 -0.000 0.000 0.263 43 T C 1.773 176.352 174.700 -0.202 0.000 1.127 43 T CA 0.905 62.946 62.100 -0.098 0.000 1.103 43 T CB 0.136 68.980 68.868 -0.040 0.000 0.921 43 T HN 1.209 nan 8.240 nan 0.000 0.510 44 I N 2.255 122.650 120.570 -0.292 0.000 2.742 44 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 44 I C 1.319 176.966 176.117 -0.783 0.000 1.186 44 I CA 1.367 62.391 61.300 -0.460 0.000 1.417 44 I CB -0.286 37.449 38.000 -0.442 0.000 1.377 44 I HN 0.555 nan 8.210 nan 0.000 0.556 45 G N 5.871 114.358 108.800 -0.522 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 0.145 174.891 174.900 -0.256 0.000 0.977 45 G CA 0.492 45.316 45.100 -0.461 0.000 0.652 45 G HN 0.927 nan 8.290 nan 0.000 0.531 46 R N -0.662 119.722 120.500 -0.193 0.000 2.867 46 R HA 0.763 5.103 4.340 -0.000 0.000 0.268 46 R C 0.674 176.955 176.300 -0.032 0.000 1.014 46 R CA -0.424 55.638 56.100 -0.063 0.000 0.946 46 R CB 0.705 30.993 30.300 -0.020 0.000 1.208 46 R HN 0.610 nan 8.270 nan 0.000 0.477 47 G N 0.938 109.743 108.800 0.008 0.000 2.653 47 G HA2 0.375 4.335 3.960 -0.000 0.000 0.265 47 G HA3 0.375 4.335 3.960 -0.000 0.000 0.265 47 G C -0.503 174.394 174.900 -0.006 0.000 1.237 47 G CA -1.044 44.052 45.100 -0.006 0.000 0.946 47 G HN 0.368 nan 8.290 nan 0.000 0.522 48 L N 0.483 121.687 121.223 -0.031 0.000 2.343 48 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 48 L C 0.197 177.046 176.870 -0.034 0.000 1.056 48 L CA -0.916 53.907 54.840 -0.029 0.000 0.804 48 L CB 1.646 43.663 42.059 -0.071 0.000 1.203 48 L HN 0.796 nan 8.230 nan 0.000 0.440 49 N N 0.850 119.554 118.700 0.006 0.000 2.653 49 N HA 0.384 5.124 4.740 -0.000 0.000 0.294 49 N C 0.616 176.115 175.510 -0.018 0.000 1.305 49 N CA -0.978 52.069 53.050 -0.005 0.000 0.827 49 N CB 0.783 39.314 38.487 0.074 0.000 1.415 49 N HN 0.618 nan 8.380 nan 0.000 0.546 50 I N -4.443 116.107 120.570 -0.034 0.000 2.567 50 I HA 0.057 4.227 4.170 -0.000 0.000 0.257 50 I C 0.792 176.811 176.117 -0.164 0.000 1.184 50 I CA 0.813 62.049 61.300 -0.106 0.000 1.451 50 I CB -0.268 37.646 38.000 -0.144 0.000 1.089 50 I HN 0.453 nan 8.210 nan 0.000 0.441 51 W N 2.184 123.392 121.300 -0.152 0.000 2.518 51 W HA -0.055 4.605 4.660 -0.000 0.000 0.273 51 W C 2.225 178.638 176.519 -0.175 0.000 1.247 51 W CA 0.897 58.092 57.345 -0.251 0.000 1.288 51 W CB -0.029 29.007 29.460 -0.707 0.000 1.107 51 W HN 0.158 nan 8.180 nan 0.000 0.586 52 D N -0.712 119.741 120.400 0.089 0.000 2.117 52 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 52 D C 2.339 178.640 176.300 0.003 0.000 0.982 52 D CA 1.748 55.820 54.000 0.120 0.000 0.828 52 D CB -1.032 39.774 40.800 0.011 0.000 0.967 52 D HN 0.253 nan 8.370 nan 0.000 0.464 53 G N 0.591 109.376 108.800 -0.024 0.000 2.459 53 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 53 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 53 G C 1.489 176.434 174.900 0.075 0.000 1.183 53 G CA 0.419 45.499 45.100 -0.033 0.000 0.776 53 G HN 0.206 nan 8.290 nan 0.000 0.552 54 F N 2.675 122.581 119.950 -0.073 0.000 2.075 54 F HA -0.134 4.393 4.527 0.000 0.000 0.297 54 F C 3.111 178.982 175.800 0.119 0.000 1.113 54 F CA 2.423 60.412 58.000 -0.018 0.000 1.218 54 F CB -0.747 38.038 39.000 -0.357 0.000 0.984 54 F HN 0.234 nan 8.300 nan 0.000 0.472 55 T N -2.812 111.903 114.554 0.268 0.000 2.929 55 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 55 T C 1.550 176.291 174.700 0.067 0.000 1.085 55 T CA 1.958 64.176 62.100 0.198 0.000 1.125 55 T CB -0.742 68.345 68.868 0.364 0.000 0.874 55 T HN 0.410 nan 8.240 nan 0.000 0.494 56 H N 0.393 119.434 119.070 -0.048 0.000 2.451 56 H HA 0.385 4.941 4.556 -0.000 0.000 0.294 56 H C 2.476 177.694 175.328 -0.184 0.000 1.028 56 H CA 0.952 56.947 56.048 -0.089 0.000 1.349 56 H CB -0.045 29.685 29.762 -0.053 0.000 1.444 56 H HN 0.298 nan 8.280 nan 0.000 0.538 57 R N -0.123 120.291 120.500 -0.143 0.000 2.093 57 R HA -0.041 4.299 4.340 -0.000 0.000 0.224 57 R C -0.287 175.635 176.300 -0.631 0.000 1.101 57 R CA 1.010 56.852 56.100 -0.430 0.000 0.979 57 R CB 0.253 30.197 30.300 -0.593 0.000 0.877 57 R HN 0.234 nan 8.270 nan 0.000 0.441 58 Y N 0.369 120.497 120.300 -0.288 0.000 2.658 58 Y HA 0.357 4.907 4.550 -0.000 0.000 0.362 58 Y C -1.895 173.757 175.900 -0.414 0.000 1.017 58 Y CA -2.691 55.187 58.100 -0.370 0.000 1.134 58 Y CB 1.611 39.741 38.460 -0.550 0.000 1.144 58 Y HN 0.107 nan 8.280 nan 0.000 0.655 59 P HA -0.175 nan 4.420 nan 0.000 0.222 59 P C 0.801 177.693 177.300 -0.680 0.000 1.147 59 P CA 1.424 64.260 63.100 -0.441 0.000 0.790 59 P CB 0.381 31.802 31.700 -0.466 0.000 0.780 60 N N -0.001 118.405 118.700 -0.489 0.000 2.461 60 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 60 N C 1.141 176.607 175.510 -0.072 0.000 1.134 60 N CA 0.593 53.491 53.050 -0.253 0.000 0.878 60 N CB -0.534 37.968 38.487 0.025 0.000 0.972 60 N HN 0.153 nan 8.380 nan 0.000 0.456 61 K N -0.849 119.480 120.400 -0.119 0.000 2.354 61 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 61 K C 1.282 177.973 176.600 0.152 0.000 1.038 61 K CA 0.080 56.358 56.287 -0.015 0.000 1.052 61 K CB 0.332 32.725 32.500 -0.177 0.000 0.861 61 K HN 0.109 nan 8.250 nan 0.000 0.535 62 S N 0.420 116.174 115.700 0.090 0.000 2.453 62 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 62 S C 0.564 175.371 174.600 0.344 0.000 1.005 62 S CA 0.942 59.333 58.200 0.318 0.000 0.949 62 S CB 0.154 63.492 63.200 0.231 0.000 0.774 62 S HN 0.461 nan 8.310 nan 0.000 0.510 63 G N -0.165 108.763 108.800 0.213 0.000 2.347 63 G HA2 0.276 4.236 3.960 -0.000 0.000 0.303 63 G HA3 0.276 4.236 3.960 -0.000 0.000 0.303 63 G C -3.026 172.004 174.900 0.217 0.000 1.481 63 G CA -0.590 44.624 45.100 0.190 0.000 0.914 63 G HN -0.077 nan 8.290 nan 0.000 0.638 64 P HA 0.070 nan 4.420 nan 0.000 0.226 64 P C 0.924 178.319 177.300 0.158 0.000 1.153 64 P CA 1.528 64.727 63.100 0.165 0.000 0.777 64 P CB 0.201 31.959 31.700 0.096 0.000 0.794 65 D N -3.047 117.456 120.400 0.171 0.000 2.369 65 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 65 D C 0.300 176.737 176.300 0.228 0.000 1.077 65 D CA -0.333 53.746 54.000 0.131 0.000 0.842 65 D CB -1.374 39.509 40.800 0.138 0.000 0.947 65 D HN 0.284 nan 8.370 nan 0.000 0.509 66 H N -1.213 117.908 119.070 0.084 0.000 2.921 66 H HA -0.121 4.435 4.556 -0.000 0.000 0.281 66 H C 0.926 176.311 175.328 0.095 0.000 1.165 66 H CA -0.028 56.063 56.048 0.072 0.000 1.151 66 H CB -1.353 28.426 29.762 0.028 0.000 1.311 66 H HN 0.393 nan 8.280 nan 0.000 0.361 67 G N 0.669 109.642 108.800 0.289 0.000 2.606 67 G HA2 0.331 4.291 3.960 -0.000 0.000 0.252 67 G HA3 0.331 4.291 3.960 -0.000 0.000 0.252 67 G C 0.350 175.383 174.900 0.222 0.000 1.206 67 G CA 0.280 45.591 45.100 0.351 0.000 0.861 67 G HN 0.529 nan 8.290 nan 0.000 0.561 68 N N -2.357 116.392 118.700 0.080 0.000 3.344 68 N HA 0.484 5.224 4.740 -0.000 0.000 0.296 68 N C 0.445 175.666 175.510 -0.482 0.000 1.571 68 N CA -0.217 52.596 53.050 -0.396 0.000 0.844 68 N CB 0.718 39.158 38.487 -0.079 0.000 1.718 68 N HN 0.502 nan 8.380 nan 0.000 0.589 69 G N -1.360 107.081 108.800 -0.599 0.000 3.383 69 G HA2 0.044 4.004 3.960 -0.000 0.000 0.251 69 G HA3 0.044 4.004 3.960 -0.000 0.000 0.251 69 G C -0.141 174.576 174.900 -0.304 0.000 1.203 69 G CA -0.139 44.532 45.100 -0.716 0.000 0.852 69 G HN 0.529 nan 8.290 nan 0.000 0.531 70 D N 0.876 121.234 120.400 -0.071 0.000 2.104 70 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 70 D C 2.716 178.999 176.300 -0.028 0.000 0.994 70 D CA 2.156 56.157 54.000 0.003 0.000 0.830 70 D CB 0.159 40.993 40.800 0.057 0.000 0.959 70 D HN 0.467 nan 8.370 nan 0.000 0.452 71 T N -5.189 109.356 114.554 -0.015 0.000 3.010 71 T HA 0.129 4.479 4.350 -0.000 0.000 0.252 71 T C 1.304 176.040 174.700 0.059 0.000 0.963 71 T CA 0.915 63.022 62.100 0.011 0.000 0.952 71 T CB 0.305 69.186 68.868 0.021 0.000 1.182 71 T HN 0.099 nan 8.240 nan 0.000 0.495 72 T N 1.645 116.243 114.554 0.073 0.000 9.189 72 T HA -0.400 3.950 4.350 -0.000 0.000 0.277 72 T C 1.384 176.313 174.700 0.383 0.000 1.568 72 T CA 3.233 65.451 62.100 0.196 0.000 1.600 72 T CB -1.639 67.323 68.868 0.158 0.000 1.891 72 T HN 1.280 nan 8.240 nan 0.000 0.389 73 C N 1.107 120.654 119.300 0.412 0.000 2.673 73 C HA 0.554 5.014 4.460 -0.000 0.000 0.274 73 C C 0.945 176.102 174.990 0.279 0.000 1.276 73 C CA 0.679 59.927 59.018 0.384 0.000 1.701 73 C CB -1.423 26.505 27.740 0.313 0.000 1.836 73 C HN 0.994 nan 8.230 nan 0.000 0.596 74 D N 1.150 121.677 120.400 0.212 0.000 2.689 74 D HA -0.163 4.477 4.640 -0.000 0.000 0.237 74 D C 1.057 177.436 176.300 0.132 0.000 1.148 74 D CA 0.964 55.051 54.000 0.145 0.000 0.656 74 D CB -1.424 39.455 40.800 0.131 0.000 1.050 74 D HN 0.577 nan 8.370 nan 0.000 0.426 75 S N -0.928 114.883 115.700 0.185 0.000 2.555 75 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 75 S C 1.361 176.128 174.600 0.277 0.000 0.978 75 S CA 0.296 58.639 58.200 0.237 0.000 0.934 75 S CB -0.164 63.189 63.200 0.254 0.000 0.766 75 S HN 0.545 nan 8.310 nan 0.000 0.533 76 F N 2.393 122.340 119.950 -0.005 0.000 2.186 76 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 76 F C 2.208 178.053 175.800 0.075 0.000 1.090 76 F CA 1.343 59.260 58.000 -0.139 0.000 1.307 76 F CB -0.311 38.506 39.000 -0.305 0.000 1.019 76 F HN 0.113 nan 8.300 nan 0.000 0.489 77 S N -1.414 114.176 115.700 -0.183 0.000 2.404 77 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 77 S C 0.671 175.012 174.600 -0.432 0.000 1.040 77 S CA 0.534 58.455 58.200 -0.464 0.000 0.957 77 S CB -0.354 62.296 63.200 -0.917 0.000 0.826 77 S HN 0.396 nan 8.310 nan 0.000 0.491 78 Y N 2.249 122.546 120.300 -0.004 0.000 2.708 78 Y HA 0.235 4.785 4.550 -0.000 0.000 0.287 78 Y C 1.406 177.217 175.900 -0.149 0.000 1.145 78 Y CA -1.898 56.120 58.100 -0.137 0.000 1.249 78 Y CB -1.197 37.215 38.460 -0.080 0.000 1.152 78 Y HN 0.463 nan 8.280 nan 0.000 0.532 79 W N -0.092 121.236 121.300 0.046 0.000 2.350 79 W HA -0.265 4.395 4.660 0.000 0.000 0.289 79 W C 1.332 177.811 176.519 -0.067 0.000 1.215 79 W CA 1.490 58.826 57.345 -0.015 0.000 1.236 79 W CB -0.880 28.534 29.460 -0.076 0.000 1.130 79 W HN 0.245 nan 8.180 nan 0.000 0.541 80 Q N 1.623 120.872 119.800 -0.918 0.000 2.224 80 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 80 Q C 2.043 177.832 176.000 -0.352 0.000 0.970 80 Q CA 1.843 57.157 55.803 -0.814 0.000 0.865 80 Q CB -0.242 27.848 28.738 -1.080 0.000 0.922 80 Q HN 0.048 nan 8.270 nan 0.000 0.445 81 K N 0.196 120.450 120.400 -0.242 0.000 2.116 81 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 81 K C 1.488 178.015 176.600 -0.122 0.000 1.052 81 K CA 1.104 57.296 56.287 -0.159 0.000 0.952 81 K CB -0.161 32.256 32.500 -0.138 0.000 0.729 81 K HN 0.279 nan 8.250 nan 0.000 0.446 82 D N 1.396 121.744 120.400 -0.087 0.000 2.104 82 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 82 D C 1.965 178.161 176.300 -0.174 0.000 0.994 82 D CA 0.888 54.823 54.000 -0.109 0.000 0.830 82 D CB -0.247 40.506 40.800 -0.077 0.000 0.959 82 D HN 0.135 nan 8.370 nan 0.000 0.452 83 I N 1.012 121.496 120.570 -0.143 0.000 2.361 83 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 83 I C 1.431 177.478 176.117 -0.115 0.000 1.133 83 I CA 1.032 62.254 61.300 -0.131 0.000 1.413 83 I CB -0.203 37.766 38.000 -0.053 0.000 1.073 83 I HN -0.065 nan 8.210 nan 0.000 0.424 84 D N 0.468 120.796 120.400 -0.119 0.000 2.183 84 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 84 D C 2.349 178.598 176.300 -0.084 0.000 0.969 84 D CA 0.871 54.811 54.000 -0.099 0.000 0.842 84 D CB -0.230 40.504 40.800 -0.109 0.000 0.957 84 D HN 0.150 nan 8.370 nan 0.000 0.484 85 V N 1.085 120.944 119.914 -0.090 0.000 2.307 85 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 85 V C 2.633 178.693 176.094 -0.056 0.000 1.045 85 V CA 1.076 63.336 62.300 -0.067 0.000 1.024 85 V CB -0.425 31.359 31.823 -0.066 0.000 0.651 85 V HN 0.189 nan 8.190 nan 0.000 0.449 86 L N -0.050 121.121 121.223 -0.086 0.000 2.012 86 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 86 L C 2.437 179.283 176.870 -0.041 0.000 1.073 86 L CA 2.186 56.987 54.840 -0.066 0.000 0.748 86 L CB -0.696 41.289 42.059 -0.124 0.000 0.891 86 L HN 0.398 nan 8.230 nan 0.000 0.431 87 D N 0.038 120.408 120.400 -0.050 0.000 2.123 87 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 87 D C 2.055 178.333 176.300 -0.038 0.000 0.992 87 D CA 1.382 55.359 54.000 -0.038 0.000 0.833 87 D CB 0.109 40.883 40.800 -0.044 0.000 0.954 87 D HN 0.294 nan 8.370 nan 0.000 0.455 88 E N -0.584 119.591 120.200 -0.042 0.000 2.110 88 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 88 E C 2.172 178.749 176.600 -0.038 0.000 0.988 88 E CA 0.562 56.939 56.400 -0.038 0.000 0.804 88 E CB -0.045 29.635 29.700 -0.033 0.000 0.745 88 E HN 0.373 nan 8.360 nan 0.000 0.458 89 L N 0.409 121.612 121.223 -0.034 0.000 2.395 89 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 89 L C 0.709 177.529 176.870 -0.084 0.000 1.130 89 L CA 0.004 54.812 54.840 -0.054 0.000 0.826 89 L CB -0.247 41.797 42.059 -0.024 0.000 0.941 89 L HN 0.193 nan 8.230 nan 0.000 0.451 90 N N 0.043 118.711 118.700 -0.052 0.000 2.754 90 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 90 N C -0.034 175.460 175.510 -0.027 0.000 1.093 90 N CA 0.679 53.704 53.050 -0.041 0.000 0.699 90 N CB -0.765 37.688 38.487 -0.057 0.000 1.016 90 N HN 0.381 nan 8.380 nan 0.000 0.552 91 A N -0.664 122.152 122.820 -0.008 0.000 2.407 91 A HA 0.496 4.816 4.320 -0.000 0.000 0.248 91 A C 1.475 179.109 177.584 0.083 0.000 1.082 91 A CA 0.580 52.643 52.037 0.044 0.000 0.785 91 A CB 0.257 19.305 19.000 0.081 0.000 1.020 91 A HN 0.656 nan 8.150 nan 0.000 0.489 92 T N -0.764 113.866 114.554 0.126 0.000 3.054 92 T HA 0.463 4.813 4.350 -0.000 0.000 0.255 92 T C 0.606 175.406 174.700 0.166 0.000 1.035 92 T CA 0.407 62.582 62.100 0.125 0.000 0.941 92 T CB 0.109 69.047 68.868 0.117 0.000 1.026 92 T HN 1.245 nan 8.240 nan 0.000 0.533 93 G N 0.251 109.170 108.800 0.199 0.000 2.662 93 G HA2 0.551 4.511 3.960 -0.000 0.000 0.302 93 G HA3 0.551 4.511 3.960 -0.000 0.000 0.302 93 G C -2.302 172.790 174.900 0.320 0.000 1.389 93 G CA -0.824 44.441 45.100 0.276 0.000 0.998 93 G HN 0.209 nan 8.290 nan 0.000 0.502 94 Y N 2.170 122.611 120.300 0.236 0.000 2.354 94 Y HA 0.613 5.163 4.550 0.000 0.000 0.330 94 Y C -0.295 175.784 175.900 0.297 0.000 1.011 94 Y CA -1.396 56.834 58.100 0.217 0.000 1.099 94 Y CB 1.691 40.283 38.460 0.221 0.000 1.179 94 Y HN 0.612 nan 8.280 nan 0.000 0.442 95 R N 7.420 127.792 120.500 -0.213 0.000 2.255 95 R HA 0.573 4.913 4.340 -0.000 0.000 0.326 95 R C -1.755 174.250 176.300 -0.490 0.000 0.986 95 R CA -0.296 55.637 56.100 -0.278 0.000 0.847 95 R CB 0.395 30.587 30.300 -0.178 0.000 1.111 95 R HN 0.601 nan 8.270 nan 0.000 0.452 96 F N 0.700 120.373 119.950 -0.461 0.000 2.650 96 F HA 0.636 5.163 4.527 0.000 0.000 0.320 96 F C -1.124 174.622 175.800 -0.090 0.000 1.091 96 F CA -1.133 56.658 58.000 -0.348 0.000 0.962 96 F CB 1.469 40.244 39.000 -0.375 0.000 1.363 96 F HN 0.418 nan 8.300 nan 0.000 0.482 97 S N 1.113 116.901 115.700 0.148 0.000 2.532 97 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 97 S C -0.943 173.786 174.600 0.216 0.000 1.083 97 S CA -0.752 57.509 58.200 0.102 0.000 1.025 97 S CB 1.413 64.715 63.200 0.169 0.000 1.056 97 S HN 0.742 nan 8.310 nan 0.000 0.494 98 I N 2.354 122.955 120.570 0.052 0.000 2.371 98 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 98 I C 0.638 176.904 176.117 0.248 0.000 1.028 98 I CA -0.579 60.631 61.300 -0.151 0.000 1.345 98 I CB 1.217 39.041 38.000 -0.294 0.000 1.407 98 I HN 0.909 nan 8.210 nan 0.000 0.501 99 A N 7.341 130.390 122.820 0.381 0.000 2.350 99 A HA 0.009 4.329 4.320 -0.000 0.000 0.293 99 A C 0.704 178.561 177.584 0.455 0.000 1.231 99 A CA -0.414 51.878 52.037 0.424 0.000 0.883 99 A CB -0.028 19.217 19.000 0.409 0.000 1.133 99 A HN 0.969 nan 8.150 nan 0.000 0.533 100 W N 3.244 124.625 121.300 0.135 0.000 2.325 100 W HA -0.248 4.412 4.660 -0.000 0.000 0.299 100 W C 1.916 178.433 176.519 -0.004 0.000 1.215 100 W CA 2.274 59.513 57.345 -0.177 0.000 1.244 100 W CB -0.828 28.374 29.460 -0.431 0.000 1.140 100 W HN 0.760 nan 8.180 nan 0.000 0.523 101 S N -0.004 115.865 115.700 0.282 0.000 2.402 101 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 101 S C 1.953 176.668 174.600 0.191 0.000 1.021 101 S CA 1.310 59.601 58.200 0.152 0.000 0.974 101 S CB -0.596 62.672 63.200 0.112 0.000 0.800 101 S HN 0.421 nan 8.310 nan 0.000 0.484 102 R N 1.483 122.145 120.500 0.270 0.000 2.093 102 R HA 0.163 4.503 4.340 -0.000 0.000 0.224 102 R C 2.326 178.813 176.300 0.311 0.000 1.101 102 R CA 1.361 57.620 56.100 0.265 0.000 0.979 102 R CB -0.221 30.289 30.300 0.349 0.000 0.877 102 R HN 0.697 nan 8.270 nan 0.000 0.441 103 I N -2.803 118.000 120.570 0.389 0.000 3.708 103 I HA 0.268 4.438 4.170 -0.000 0.000 0.302 103 I C 0.228 176.525 176.117 0.299 0.000 1.255 103 I CA 0.335 61.856 61.300 0.368 0.000 1.362 103 I CB 0.619 38.885 38.000 0.442 0.000 1.100 103 I HN -0.088 nan 8.210 nan 0.000 0.434 104 I N 2.455 123.223 120.570 0.330 0.000 2.796 104 I HA 0.310 4.480 4.170 -0.000 0.000 0.279 104 I C -2.101 174.146 176.117 0.218 0.000 1.289 104 I CA -1.412 60.059 61.300 0.285 0.000 1.021 104 I CB 1.325 39.547 38.000 0.371 0.000 1.414 104 I HN -0.180 nan 8.210 nan 0.000 0.562 105 P HA -0.083 nan 4.420 nan 0.000 0.218 105 P C 1.050 178.363 177.300 0.021 0.000 1.148 105 P CA 1.310 64.450 63.100 0.068 0.000 0.822 105 P CB 0.114 31.846 31.700 0.055 0.000 0.784 106 R N -1.187 119.338 120.500 0.041 0.000 2.391 106 R HA 0.279 4.619 4.340 -0.000 0.000 0.249 106 R C 1.512 177.820 176.300 0.013 0.000 0.957 106 R CA 0.519 56.627 56.100 0.012 0.000 1.093 106 R CB -0.556 29.759 30.300 0.025 0.000 1.156 106 R HN 0.165 nan 8.270 nan 0.000 0.526 107 G N 1.716 110.531 108.800 0.026 0.000 4.825 107 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.224 107 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.224 107 G C 0.250 175.298 174.900 0.245 0.000 1.356 107 G CA 0.330 45.452 45.100 0.037 0.000 0.966 107 G HN 0.369 nan 8.290 nan 0.000 0.690 108 K N 1.649 122.143 120.400 0.157 0.000 2.297 108 K HA 0.431 4.751 4.320 -0.000 0.000 0.286 108 K C 1.657 178.349 176.600 0.154 0.000 1.053 108 K CA -0.157 56.232 56.287 0.170 0.000 0.940 108 K CB 0.669 33.239 32.500 0.116 0.000 1.019 108 K HN 0.376 nan 8.250 nan 0.000 0.475 109 R N 1.847 122.440 120.500 0.156 0.000 2.105 109 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 109 R C 1.450 177.800 176.300 0.084 0.000 1.135 109 R CA 2.322 58.493 56.100 0.118 0.000 0.967 109 R CB -0.125 30.226 30.300 0.085 0.000 0.861 109 R HN 0.761 nan 8.270 nan 0.000 0.442 110 S N 0.137 115.880 115.700 0.071 0.000 2.500 110 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 110 S C 1.465 176.096 174.600 0.053 0.000 0.989 110 S CA 0.842 59.074 58.200 0.054 0.000 0.951 110 S CB -0.243 62.985 63.200 0.046 0.000 0.759 110 S HN 0.410 nan 8.310 nan 0.000 0.523 111 R N 1.644 122.182 120.500 0.063 0.000 2.313 111 R HA 0.364 4.704 4.340 -0.000 0.000 0.199 111 R C 0.929 177.264 176.300 0.058 0.000 0.958 111 R CA 0.342 56.475 56.100 0.055 0.000 1.047 111 R CB -0.255 30.077 30.300 0.053 0.000 0.955 111 R HN 0.510 nan 8.270 nan 0.000 0.481 112 G N 0.397 109.236 108.800 0.065 0.000 2.697 112 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 112 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 112 G C -0.558 174.393 174.900 0.087 0.000 1.179 112 G CA -0.521 44.619 45.100 0.067 0.000 0.765 112 G HN 0.186 nan 8.290 nan 0.000 0.649 113 V N -0.994 118.973 119.914 0.088 0.000 2.732 113 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 113 V C 0.288 176.450 176.094 0.113 0.000 1.053 113 V CA -1.053 61.314 62.300 0.111 0.000 0.957 113 V CB 2.109 33.992 31.823 0.099 0.000 1.018 113 V HN 1.289 nan 8.190 nan 0.000 0.452 114 N N 2.195 120.980 118.700 0.142 0.000 2.469 114 N HA 0.194 4.934 4.740 -0.000 0.000 0.239 114 N C 0.657 176.262 175.510 0.158 0.000 1.053 114 N CA -0.059 53.074 53.050 0.138 0.000 0.937 114 N CB 1.287 39.862 38.487 0.147 0.000 1.163 114 N HN 0.889 nan 8.380 nan 0.000 0.509 115 E N 2.621 122.901 120.200 0.133 0.000 2.085 115 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 115 E C 0.927 177.629 176.600 0.169 0.000 0.994 115 E CA 1.394 57.879 56.400 0.142 0.000 0.801 115 E CB 0.227 29.994 29.700 0.113 0.000 0.743 115 E HN 0.393 nan 8.360 nan 0.000 0.453 116 K N -0.544 119.951 120.400 0.158 0.000 2.147 116 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 116 K C 1.945 178.681 176.600 0.227 0.000 1.049 116 K CA 1.165 57.558 56.287 0.177 0.000 0.936 116 K CB -0.940 31.655 32.500 0.159 0.000 0.722 116 K HN 0.273 nan 8.250 nan 0.000 0.446 117 G N 1.153 110.093 108.800 0.235 0.000 2.404 117 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 117 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 117 G C 1.479 176.614 174.900 0.392 0.000 1.174 117 G CA 0.288 45.568 45.100 0.300 0.000 0.780 117 G HN 0.142 nan 8.290 nan 0.000 0.537 118 I N 1.695 122.485 120.570 0.366 0.000 2.208 118 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 118 I C 2.204 178.514 176.117 0.322 0.000 1.097 118 I CA 1.271 62.807 61.300 0.393 0.000 1.363 118 I CB -0.787 37.365 38.000 0.253 0.000 1.051 118 I HN 0.100 nan 8.210 nan 0.000 0.413 119 D N -0.155 120.412 120.400 0.278 0.000 2.117 119 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 119 D C 2.056 178.399 176.300 0.071 0.000 0.987 119 D CA 1.058 55.198 54.000 0.233 0.000 0.829 119 D CB -0.443 40.462 40.800 0.175 0.000 0.961 119 D HN 0.342 nan 8.370 nan 0.000 0.460 120 Y N 0.710 120.957 120.300 -0.089 0.000 2.069 120 Y HA -0.358 4.192 4.550 -0.000 0.000 0.278 120 Y C 2.022 177.595 175.900 -0.545 0.000 1.175 120 Y CA 1.749 59.618 58.100 -0.386 0.000 1.134 120 Y CB -0.791 37.427 38.460 -0.404 0.000 0.965 120 Y HN 0.023 nan 8.280 nan 0.000 0.498 121 Y N -0.895 119.217 120.300 -0.313 0.000 2.293 121 Y HA -0.205 4.345 4.550 0.000 0.000 0.291 121 Y C 2.758 178.427 175.900 -0.384 0.000 1.137 121 Y CA 1.546 59.346 58.100 -0.500 0.000 1.202 121 Y CB -0.875 37.269 38.460 -0.526 0.000 0.990 121 Y HN 0.253 nan 8.280 nan 0.000 0.537 122 H N -0.668 118.451 119.070 0.081 0.000 2.319 122 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 122 H C 2.435 177.674 175.328 -0.149 0.000 1.092 122 H CA 1.363 57.460 56.048 0.082 0.000 1.302 122 H CB -0.876 28.965 29.762 0.132 0.000 1.373 122 H HN 0.435 nan 8.280 nan 0.000 0.497 123 G N 0.889 109.558 108.800 -0.217 0.000 2.421 123 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 123 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 123 G C 1.886 176.354 174.900 -0.721 0.000 1.171 123 G CA 0.842 45.669 45.100 -0.455 0.000 0.775 123 G HN 0.332 nan 8.290 nan 0.000 0.543 124 L N 0.706 121.312 121.223 -1.027 0.000 2.012 124 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 124 L C 2.659 179.317 176.870 -0.353 0.000 1.073 124 L CA 1.506 55.839 54.840 -0.845 0.000 0.748 124 L CB -0.548 40.923 42.059 -0.981 0.000 0.891 124 L HN 0.263 nan 8.230 nan 0.000 0.431 125 I N -1.181 119.256 120.570 -0.221 0.000 2.315 125 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 125 I C 2.361 178.490 176.117 0.019 0.000 1.117 125 I CA 1.254 62.543 61.300 -0.018 0.000 1.404 125 I CB -0.260 37.787 38.000 0.079 0.000 1.071 125 I HN 0.204 nan 8.210 nan 0.000 0.419 126 S N 0.400 116.105 115.700 0.008 0.000 2.382 126 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 126 S C 2.055 176.682 174.600 0.045 0.000 1.027 126 S CA 1.366 59.588 58.200 0.037 0.000 0.991 126 S CB -0.541 62.682 63.200 0.039 0.000 0.823 126 S HN 0.654 nan 8.310 nan 0.000 0.469 127 G N 1.248 110.077 108.800 0.048 0.000 2.408 127 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.215 127 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.215 127 G C 1.327 176.272 174.900 0.075 0.000 1.156 127 G CA 0.276 45.447 45.100 0.120 0.000 0.793 127 G HN 0.416 nan 8.290 nan 0.000 0.535 128 L N 0.030 121.285 121.223 0.053 0.000 2.017 128 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 128 L C 2.755 179.662 176.870 0.061 0.000 1.073 128 L CA 0.843 55.717 54.840 0.057 0.000 0.745 128 L CB -0.310 41.808 42.059 0.098 0.000 0.894 128 L HN 0.150 nan 8.230 nan 0.000 0.432 129 I N -0.560 120.046 120.570 0.059 0.000 2.546 129 I HA -0.232 3.938 4.170 -0.000 0.000 0.255 129 I C 2.366 178.509 176.117 0.043 0.000 1.163 129 I CA 1.078 62.409 61.300 0.052 0.000 1.457 129 I CB -0.124 37.906 38.000 0.050 0.000 1.092 129 I HN 0.139 nan 8.210 nan 0.000 0.434 130 K N 0.472 120.897 120.400 0.042 0.000 2.283 130 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 130 K C 1.371 177.988 176.600 0.027 0.000 1.048 130 K CA 0.838 57.145 56.287 0.034 0.000 0.948 130 K CB 0.196 32.718 32.500 0.037 0.000 0.742 130 K HN -0.011 nan 8.250 nan 0.000 0.458 131 K N -0.598 119.819 120.400 0.029 0.000 2.372 131 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 131 K C 0.398 177.013 176.600 0.025 0.000 1.022 131 K CA 0.420 56.718 56.287 0.019 0.000 1.125 131 K CB 0.917 33.423 32.500 0.010 0.000 0.855 131 K HN 0.279 nan 8.250 nan 0.000 0.524 132 G N 1.877 110.697 108.800 0.034 0.000 2.176 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 132 G C -0.023 174.909 174.900 0.054 0.000 1.024 132 G CA 0.010 45.133 45.100 0.039 0.000 0.755 132 G HN 0.300 nan 8.290 nan 0.000 0.507 133 I N 1.155 121.764 120.570 0.066 0.000 2.378 133 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 133 I C 0.439 176.621 176.117 0.110 0.000 0.992 133 I CA -0.757 60.602 61.300 0.099 0.000 1.154 133 I CB 1.830 39.892 38.000 0.105 0.000 1.315 133 I HN 0.003 nan 8.210 nan 0.000 0.448 134 T N 7.543 122.163 114.554 0.110 0.000 2.737 134 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 134 T C -2.437 172.289 174.700 0.043 0.000 0.922 134 T CA -1.134 60.982 62.100 0.027 0.000 1.079 134 T CB 0.322 69.153 68.868 -0.062 0.000 0.892 134 T HN 0.288 nan 8.240 nan 0.000 0.514 135 P HA 0.353 nan 4.420 nan 0.000 0.281 135 P C -0.922 176.156 177.300 -0.370 0.000 1.252 135 P CA -0.539 62.576 63.100 0.025 0.000 0.778 135 P CB 0.237 32.005 31.700 0.112 0.000 0.895 136 F N 2.235 121.995 119.950 -0.317 0.000 2.375 136 F HA 0.310 4.837 4.527 -0.000 0.000 0.361 136 F C 0.170 175.626 175.800 -0.572 0.000 1.117 136 F CA -0.842 56.920 58.000 -0.396 0.000 1.037 136 F CB 1.154 39.931 39.000 -0.371 0.000 1.192 136 F HN -0.023 nan 8.300 nan 0.000 0.452 137 V N 2.858 122.446 119.914 -0.544 0.000 2.370 137 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 137 V C 0.019 175.997 176.094 -0.193 0.000 1.023 137 V CA -0.693 61.183 62.300 -0.707 0.000 0.857 137 V CB 1.635 32.887 31.823 -0.953 0.000 0.985 137 V HN 0.725 nan 8.190 nan 0.000 0.443 138 T N 6.291 120.776 114.554 -0.114 0.000 2.771 138 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 138 T C 1.256 176.088 174.700 0.220 0.000 0.954 138 T CA -0.306 61.865 62.100 0.119 0.000 1.045 138 T CB 1.210 70.165 68.868 0.145 0.000 0.917 138 T HN 0.428 nan 8.240 nan 0.000 0.484 139 L N 1.963 123.387 121.223 0.336 0.000 2.217 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.211 139 L C 0.334 177.665 176.870 0.769 0.000 1.107 139 L CA 1.005 56.075 54.840 0.383 0.000 0.783 139 L CB 0.087 42.256 42.059 0.184 0.000 0.919 139 L HN 0.558 nan 8.230 nan 0.000 0.442 140 F N -1.113 119.134 119.950 0.496 0.000 2.831 140 F HA 0.268 4.795 4.527 0.000 0.000 0.346 140 F C -0.283 175.731 175.800 0.356 0.000 1.224 140 F CA -0.795 57.524 58.000 0.530 0.000 1.048 140 F CB 0.651 39.991 39.000 0.566 0.000 1.339 140 F HN -0.136 nan 8.300 nan 0.000 0.514 141 H N 6.809 125.734 119.070 -0.241 0.000 2.375 141 H HA 0.239 4.795 4.556 0.000 0.000 0.230 141 H C -0.492 174.546 175.328 -0.482 0.000 1.511 141 H CA 0.059 55.874 56.048 -0.388 0.000 1.215 141 H CB 0.069 29.691 29.762 -0.233 0.000 1.580 141 H HN 0.743 nan 8.280 nan 0.000 0.537 142 W N 0.034 120.837 121.300 -0.829 0.000 1.635 142 W HA -0.267 4.393 4.660 -0.000 0.000 0.241 142 W C -0.196 176.190 176.519 -0.221 0.000 0.979 142 W CA 0.939 57.999 57.345 -0.475 0.000 0.421 142 W CB -2.017 27.369 29.460 -0.124 0.000 1.984 142 W HN 0.606 nan 8.180 nan 0.000 1.327 143 D N 1.267 121.625 120.400 -0.071 0.000 2.563 143 D HA 0.385 5.025 4.640 -0.000 0.000 0.222 143 D C 0.144 176.545 176.300 0.170 0.000 1.145 143 D CA -0.256 53.841 54.000 0.162 0.000 1.001 143 D CB -0.081 40.857 40.800 0.230 0.000 1.049 143 D HN 0.095 nan 8.370 nan 0.000 0.515 144 L N 1.901 123.285 121.223 0.268 0.000 2.367 144 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 144 L C -2.426 174.332 176.870 -0.187 0.000 1.129 144 L CA -1.728 53.212 54.840 0.166 0.000 0.839 144 L CB 0.589 42.819 42.059 0.285 0.000 1.133 144 L HN -0.001 nan 8.230 nan 0.000 0.453 145 P HA -0.050 nan 4.420 nan 0.000 0.260 145 P C -0.157 176.964 177.300 -0.298 0.000 1.172 145 P CA 0.265 63.118 63.100 -0.411 0.000 0.760 145 P CB 0.526 31.863 31.700 -0.606 0.000 0.773 146 Q N 3.520 123.204 119.800 -0.193 0.000 2.135 146 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 146 Q C 1.973 177.850 176.000 -0.205 0.000 0.981 146 Q CA 2.492 58.193 55.803 -0.171 0.000 0.856 146 Q CB -1.197 27.461 28.738 -0.134 0.000 0.902 146 Q HN 0.462 nan 8.270 nan 0.000 0.425 147 T N -0.732 113.696 114.554 -0.210 0.000 2.759 147 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 147 T C 1.542 176.055 174.700 -0.311 0.000 1.042 147 T CA 1.554 63.526 62.100 -0.213 0.000 1.140 147 T CB -0.179 68.590 68.868 -0.164 0.000 0.864 147 T HN 0.384 nan 8.240 nan 0.000 0.455 148 L N 0.338 121.322 121.223 -0.399 0.000 2.217 148 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 148 L C 2.851 179.326 176.870 -0.657 0.000 1.107 148 L CA 0.993 55.452 54.840 -0.635 0.000 0.783 148 L CB -0.526 41.199 42.059 -0.557 0.000 0.919 148 L HN 0.282 nan 8.230 nan 0.000 0.442 149 Q N 0.366 119.949 119.800 -0.362 0.000 2.123 149 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 149 Q C 1.634 177.525 176.000 -0.182 0.000 0.966 149 Q CA 1.551 57.232 55.803 -0.204 0.000 0.845 149 Q CB 0.071 28.740 28.738 -0.116 0.000 0.907 149 Q HN 0.373 nan 8.270 nan 0.000 0.439 150 D N -0.409 119.863 120.400 -0.215 0.000 2.213 150 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 150 D C 1.429 177.627 176.300 -0.171 0.000 0.961 150 D CA 0.704 54.603 54.000 -0.168 0.000 0.853 150 D CB 0.051 40.756 40.800 -0.159 0.000 0.967 150 D HN 0.419 nan 8.370 nan 0.000 0.496 151 E N -0.312 119.724 120.200 -0.274 0.000 2.047 151 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 151 E C 0.532 177.057 176.600 -0.125 0.000 0.987 151 E CA 0.982 57.245 56.400 -0.229 0.000 0.799 151 E CB 0.059 29.576 29.700 -0.304 0.000 0.752 151 E HN 0.465 nan 8.360 nan 0.000 0.449 152 Y N -2.773 117.510 120.300 -0.028 0.000 2.830 152 Y HA 0.418 4.968 4.550 0.000 0.000 0.248 152 Y C -0.553 175.349 175.900 0.004 0.000 1.119 152 Y CA -0.728 57.362 58.100 -0.016 0.000 1.164 152 Y CB -0.262 38.176 38.460 -0.036 0.000 1.237 152 Y HN -0.216 nan 8.280 nan 0.000 0.598 153 E N 1.052 121.299 120.200 0.078 0.000 2.513 153 E HA -0.180 4.170 4.350 -0.000 0.000 0.257 153 E C 1.350 178.081 176.600 0.219 0.000 1.098 153 E CA 1.257 57.750 56.400 0.155 0.000 0.752 153 E CB -1.371 28.455 29.700 0.209 0.000 1.324 153 E HN 1.130 nan 8.360 nan 0.000 0.403 154 G N 0.090 108.959 108.800 0.114 0.000 2.629 154 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.313 154 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.313 154 G C 0.698 175.660 174.900 0.103 0.000 1.217 154 G CA 0.493 45.647 45.100 0.090 0.000 0.994 154 G HN 0.268 nan 8.290 nan 0.000 0.549 155 F N 0.417 120.444 119.950 0.128 0.000 2.802 155 F HA 0.269 4.796 4.527 -0.000 0.000 0.300 155 F C 2.444 178.284 175.800 0.067 0.000 1.168 155 F CA 0.871 58.894 58.000 0.038 0.000 1.433 155 F CB 0.022 38.989 39.000 -0.057 0.000 1.115 155 F HN 0.213 nan 8.300 nan 0.000 0.582 156 L N -0.575 120.770 121.223 0.203 0.000 2.376 156 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 156 L C 0.649 177.626 176.870 0.179 0.000 1.133 156 L CA 1.320 56.267 54.840 0.178 0.000 0.816 156 L CB -0.457 41.718 42.059 0.195 0.000 0.933 156 L HN -0.062 nan 8.230 nan 0.000 0.449 157 D N -1.183 119.223 120.400 0.010 0.000 2.350 157 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 157 D C -1.971 173.950 176.300 -0.632 0.000 1.036 157 D CA -1.872 51.996 54.000 -0.220 0.000 0.848 157 D CB 2.533 43.231 40.800 -0.169 0.000 1.307 157 D HN -0.095 nan 8.370 nan 0.000 0.469 158 P HA -0.064 nan 4.420 nan 0.000 0.234 158 P C 0.840 177.881 177.300 -0.432 0.000 1.167 158 P CA 0.794 63.533 63.100 -0.602 0.000 0.763 158 P CB 0.382 31.910 31.700 -0.287 0.000 0.835 159 Q N -0.895 118.556 119.800 -0.581 0.000 2.364 159 Q HA -0.085 4.255 4.340 -0.000 0.000 0.207 159 Q C 1.930 177.610 176.000 -0.534 0.000 0.970 159 Q CA 0.406 55.836 55.803 -0.621 0.000 0.888 159 Q CB -0.562 27.591 28.738 -0.975 0.000 0.951 159 Q HN 0.188 nan 8.270 nan 0.000 0.469 160 I N 0.419 120.677 120.570 -0.520 0.000 2.361 160 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 160 I C 1.656 177.726 176.117 -0.077 0.000 1.133 160 I CA 1.148 62.311 61.300 -0.228 0.000 1.413 160 I CB 0.020 37.729 38.000 -0.485 0.000 1.073 160 I HN 0.167 nan 8.210 nan 0.000 0.424 161 I N 0.479 121.002 120.570 -0.079 0.000 2.163 161 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 161 I C 1.969 178.134 176.117 0.080 0.000 1.085 161 I CA 1.755 63.088 61.300 0.055 0.000 1.347 161 I CB -0.536 37.489 38.000 0.042 0.000 1.044 161 I HN 0.213 nan 8.210 nan 0.000 0.408 162 D N 0.342 120.758 120.400 0.027 0.000 2.149 162 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 162 D C 1.837 178.182 176.300 0.076 0.000 0.972 162 D CA 1.015 55.036 54.000 0.034 0.000 0.835 162 D CB -0.343 40.463 40.800 0.009 0.000 0.966 162 D HN 0.293 nan 8.370 nan 0.000 0.476 163 D N -0.125 120.359 120.400 0.140 0.000 2.117 163 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 163 D C 1.847 178.311 176.300 0.274 0.000 0.987 163 D CA 0.478 54.633 54.000 0.258 0.000 0.829 163 D CB -0.334 40.701 40.800 0.392 0.000 0.961 163 D HN 0.148 nan 8.370 nan 0.000 0.460 164 F N 2.111 122.115 119.950 0.088 0.000 2.171 164 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 164 F C 2.206 177.917 175.800 -0.149 0.000 1.090 164 F CA 1.230 59.169 58.000 -0.102 0.000 1.293 164 F CB -0.115 38.875 39.000 -0.016 0.000 1.013 164 F HN -0.180 nan 8.300 nan 0.000 0.486 165 K N -0.049 120.277 120.400 -0.123 0.000 2.097 165 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 165 K C 1.611 178.057 176.600 -0.257 0.000 1.050 165 K CA 1.836 57.982 56.287 -0.234 0.000 0.938 165 K CB -0.309 32.145 32.500 -0.077 0.000 0.718 165 K HN 0.139 nan 8.250 nan 0.000 0.442 166 D N -0.096 120.221 120.400 -0.138 0.000 2.178 166 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 166 D C 1.672 177.857 176.300 -0.191 0.000 0.974 166 D CA 0.804 54.736 54.000 -0.113 0.000 0.841 166 D CB -0.251 40.545 40.800 -0.006 0.000 0.953 166 D HN 0.306 nan 8.370 nan 0.000 0.478 167 Y N 1.924 121.957 120.300 -0.444 0.000 2.133 167 Y HA -0.112 4.438 4.550 -0.000 0.000 0.287 167 Y C 2.228 177.682 175.900 -0.744 0.000 1.134 167 Y CA 1.579 59.293 58.100 -0.643 0.000 1.133 167 Y CB -0.720 37.019 38.460 -1.202 0.000 0.987 167 Y HN -0.067 nan 8.280 nan 0.000 0.502 168 A N 0.187 122.280 122.820 -1.212 0.000 1.933 168 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 168 A C 2.094 178.718 177.584 -1.600 0.000 1.175 168 A CA 1.985 53.036 52.037 -1.644 0.000 0.628 168 A CB -1.133 17.008 19.000 -1.433 0.000 0.814 168 A HN 0.624 nan 8.150 nan 0.000 0.444 169 D N -0.064 119.811 120.400 -0.875 0.000 2.123 169 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 169 D C 1.779 177.766 176.300 -0.522 0.000 0.992 169 D CA 1.551 55.239 54.000 -0.520 0.000 0.833 169 D CB -0.373 40.310 40.800 -0.196 0.000 0.954 169 D HN 0.278 nan 8.370 nan 0.000 0.455 170 L N 0.408 121.349 121.223 -0.471 0.000 2.083 170 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 170 L C 2.408 178.993 176.870 -0.475 0.000 1.083 170 L CA 1.614 56.246 54.840 -0.347 0.000 0.752 170 L CB -0.800 41.136 42.059 -0.204 0.000 0.899 170 L HN 0.179 nan 8.230 nan 0.000 0.433 171 C N -0.755 118.128 119.300 -0.696 0.000 2.446 171 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 171 C C 2.487 177.209 174.990 -0.447 0.000 1.275 171 C CA 0.362 59.052 59.018 -0.546 0.000 1.727 171 C CB -1.278 26.035 27.740 -0.713 0.000 2.010 171 C HN 0.559 nan 8.230 nan 0.000 0.486 172 F N 1.404 120.893 119.950 -0.768 0.000 2.186 172 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 172 F C 2.448 177.949 175.800 -0.500 0.000 1.090 172 F CA 1.391 58.911 58.000 -0.800 0.000 1.307 172 F CB -1.306 36.818 39.000 -1.460 0.000 1.019 172 F HN 0.383 nan 8.300 nan 0.000 0.489 173 E N 0.251 120.273 120.200 -0.298 0.000 2.106 173 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 173 E C 1.866 178.423 176.600 -0.072 0.000 0.984 173 E CA 1.237 57.624 56.400 -0.021 0.000 0.806 173 E CB 0.098 29.805 29.700 0.013 0.000 0.750 173 E HN 0.257 nan 8.360 nan 0.000 0.458 174 E N -0.551 119.464 120.200 -0.308 0.000 2.122 174 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 174 E C 1.453 177.825 176.600 -0.379 0.000 0.977 174 E CA 0.765 56.866 56.400 -0.498 0.000 0.820 174 E CB 0.060 29.106 29.700 -1.090 0.000 0.770 174 E HN 0.354 nan 8.360 nan 0.000 0.462 175 F N -0.931 119.141 119.950 0.204 0.000 2.728 175 F HA 0.331 4.858 4.527 -0.000 0.000 0.314 175 F C 2.060 178.066 175.800 0.345 0.000 1.094 175 F CA 0.098 58.259 58.000 0.269 0.000 1.217 175 F CB -0.384 38.768 39.000 0.254 0.000 1.056 175 F HN -0.032 nan 8.300 nan 0.000 0.577 176 G N 0.250 109.368 108.800 0.531 0.000 2.479 176 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 176 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 176 G C 1.292 176.376 174.900 0.306 0.000 1.115 176 G CA 1.054 46.474 45.100 0.533 0.000 0.757 176 G HN 0.182 nan 8.290 nan 0.000 0.560 177 D N 0.144 120.692 120.400 0.247 0.000 2.264 177 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 177 D C 2.398 178.779 176.300 0.136 0.000 0.966 177 D CA 0.922 55.026 54.000 0.173 0.000 0.864 177 D CB 0.257 41.155 40.800 0.162 0.000 0.933 177 D HN 0.304 nan 8.370 nan 0.000 0.499 178 S N -0.784 115.011 115.700 0.159 0.000 2.599 178 S HA 0.106 4.576 4.470 -0.000 0.000 0.236 178 S C 0.737 175.344 174.600 0.011 0.000 1.077 178 S CA -0.304 57.953 58.200 0.095 0.000 0.906 178 S CB 1.328 64.608 63.200 0.134 0.000 0.804 178 S HN -0.071 nan 8.310 nan 0.000 0.497 179 V N 3.818 123.725 119.914 -0.011 0.000 2.455 179 V HA 0.278 4.398 4.120 -0.000 0.000 0.273 179 V C 0.550 176.445 176.094 -0.331 0.000 1.045 179 V CA 0.128 62.241 62.300 -0.313 0.000 0.976 179 V CB 1.178 32.571 31.823 -0.717 0.000 0.993 179 V HN 0.188 nan 8.190 nan 0.000 0.475 180 K N 3.720 123.865 120.400 -0.426 0.000 2.374 180 K HA 0.254 4.574 4.320 -0.000 0.000 0.202 180 K C -0.768 175.357 176.600 -0.790 0.000 1.040 180 K CA 0.244 56.253 56.287 -0.463 0.000 1.085 180 K CB 0.629 32.842 32.500 -0.477 0.000 0.873 180 K HN 0.628 nan 8.250 nan 0.000 0.539 181 Y N -0.349 119.550 120.300 -0.668 0.000 2.329 181 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 181 Y C -0.953 174.603 175.900 -0.573 0.000 0.992 181 Y CA -1.043 56.709 58.100 -0.581 0.000 1.151 181 Y CB 1.106 38.973 38.460 -0.988 0.000 1.150 181 Y HN -0.104 nan 8.280 nan 0.000 0.450 182 W N 5.010 126.338 121.300 0.048 0.000 2.532 182 W HA 0.637 5.297 4.660 -0.000 0.000 0.321 182 W C -1.416 175.176 176.519 0.122 0.000 1.037 182 W CA -0.787 56.555 57.345 -0.005 0.000 1.220 182 W CB 1.354 30.700 29.460 -0.189 0.000 1.361 182 W HN 0.129 nan 8.180 nan 0.000 0.468 183 L N 3.709 125.135 121.223 0.338 0.000 2.265 183 L HA 0.289 4.629 4.340 -0.000 0.000 0.289 183 L C 1.439 178.472 176.870 0.271 0.000 1.033 183 L CA -0.346 54.650 54.840 0.260 0.000 0.814 183 L CB 0.481 42.658 42.059 0.197 0.000 1.203 183 L HN 0.710 nan 8.230 nan 0.000 0.423 184 T N 1.656 116.372 114.554 0.271 0.000 2.623 184 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 184 T C 0.838 175.806 174.700 0.447 0.000 1.075 184 T CA 0.676 62.999 62.100 0.372 0.000 1.177 184 T CB 0.005 69.140 68.868 0.446 0.000 0.869 184 T HN 0.281 nan 8.240 nan 0.000 0.403 185 I N 2.090 122.855 120.570 0.324 0.000 2.433 185 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 185 I C -0.606 175.570 176.117 0.098 0.000 1.001 185 I CA -1.035 60.430 61.300 0.275 0.000 1.119 185 I CB 1.813 39.890 38.000 0.129 0.000 1.289 185 I HN 0.253 nan 8.210 nan 0.000 0.438 186 N N 5.228 123.946 118.700 0.031 0.000 2.472 186 N HA 0.142 4.882 4.740 -0.000 0.000 0.277 186 N C -0.869 174.596 175.510 -0.075 0.000 1.081 186 N CA 0.002 52.930 53.050 -0.203 0.000 0.973 186 N CB 0.598 38.648 38.487 -0.729 0.000 1.105 186 N HN 0.512 nan 8.380 nan 0.000 0.470 187 Q N 2.112 121.849 119.800 -0.106 0.000 2.374 187 Q HA -0.219 4.121 4.340 -0.000 0.000 0.336 187 Q C 0.483 176.388 176.000 -0.159 0.000 1.257 187 Q CA 0.155 55.923 55.803 -0.059 0.000 1.007 187 Q CB -0.932 27.873 28.738 0.113 0.000 1.106 187 Q HN 0.724 nan 8.270 nan 0.000 0.297 188 L N 0.800 121.753 121.223 -0.450 0.000 2.043 188 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 188 L C 2.066 178.378 176.870 -0.929 0.000 1.075 188 L CA 2.046 56.369 54.840 -0.862 0.000 0.752 188 L CB -0.493 40.633 42.059 -1.556 0.000 0.891 188 L HN 0.645 nan 8.230 nan 0.000 0.432 189 Y N 0.424 120.210 120.300 -0.856 0.000 2.293 189 Y HA -0.240 4.310 4.550 -0.000 0.000 0.291 189 Y C 2.697 178.420 175.900 -0.296 0.000 1.137 189 Y CA 1.518 59.331 58.100 -0.478 0.000 1.202 189 Y CB -0.075 38.138 38.460 -0.412 0.000 0.990 189 Y HN 0.116 nan 8.280 nan 0.000 0.537 190 S N -0.388 115.176 115.700 -0.228 0.000 2.354 190 S HA -0.223 4.247 4.470 -0.000 0.000 0.219 190 S C 2.096 176.369 174.600 -0.544 0.000 1.035 190 S CA 1.763 59.764 58.200 -0.331 0.000 1.037 190 S CB -1.008 62.005 63.200 -0.313 0.000 0.956 190 S HN 0.305 nan 8.310 nan 0.000 0.428 191 V N 3.212 122.731 119.914 -0.659 0.000 2.332 191 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 191 V C -0.835 175.098 176.094 -0.268 0.000 1.055 191 V CA 1.783 63.757 62.300 -0.544 0.000 1.038 191 V CB -1.891 29.661 31.823 -0.452 0.000 0.651 191 V HN 0.360 nan 8.190 nan 0.000 0.450 192 P HA -0.083 nan 4.420 nan 0.000 0.217 192 P C 1.883 179.078 177.300 -0.175 0.000 1.151 192 P CA 1.959 64.924 63.100 -0.225 0.000 0.828 192 P CB -0.188 31.319 31.700 -0.322 0.000 0.788 193 T N -3.176 111.189 114.554 -0.315 0.000 2.939 193 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 193 T C 1.883 176.465 174.700 -0.197 0.000 1.041 193 T CA 0.533 62.467 62.100 -0.277 0.000 1.142 193 T CB -0.480 68.104 68.868 -0.474 0.000 0.874 193 T HN 0.014 nan 8.240 nan 0.000 0.452 194 R N 0.731 121.091 120.500 -0.233 0.000 2.173 194 R HA 0.289 4.629 4.340 -0.000 0.000 0.208 194 R C 2.767 178.889 176.300 -0.297 0.000 1.035 194 R CA 0.780 56.752 56.100 -0.213 0.000 1.004 194 R CB -0.220 29.958 30.300 -0.204 0.000 0.917 194 R HN 0.517 nan 8.270 nan 0.000 0.462 195 G N -1.042 107.555 108.800 -0.339 0.000 2.595 195 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.213 195 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.213 195 G C 0.605 175.149 174.900 -0.595 0.000 1.141 195 G CA 0.253 45.055 45.100 -0.496 0.000 0.806 195 G HN 0.242 nan 8.290 nan 0.000 0.530 196 Y N -0.696 119.444 120.300 -0.267 0.000 2.563 196 Y HA 0.342 4.892 4.550 0.000 0.000 0.250 196 Y C 2.131 177.915 175.900 -0.193 0.000 1.126 196 Y CA -0.103 57.870 58.100 -0.212 0.000 1.231 196 Y CB 1.043 39.403 38.460 -0.168 0.000 1.288 196 Y HN 0.145 nan 8.280 nan 0.000 0.537 197 G N -0.634 108.116 108.800 -0.084 0.000 2.865 197 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.204 197 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.204 197 G C 1.403 176.233 174.900 -0.117 0.000 1.140 197 G CA 0.707 45.743 45.100 -0.107 0.000 0.842 197 G HN 0.237 nan 8.290 nan 0.000 0.631 198 S N -0.593 115.034 115.700 -0.120 0.000 2.512 198 S HA 0.501 4.971 4.470 -0.000 0.000 0.216 198 S C 1.552 176.080 174.600 -0.119 0.000 1.006 198 S CA 1.185 59.326 58.200 -0.098 0.000 0.915 198 S CB 0.639 63.805 63.200 -0.056 0.000 0.824 198 S HN 1.668 nan 8.310 nan 0.000 0.497 199 A N 0.903 123.613 122.820 -0.183 0.000 2.860 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.267 199 A C 1.016 178.538 177.584 -0.104 0.000 1.421 199 A CA 1.233 53.140 52.037 -0.216 0.000 0.831 199 A CB -2.646 16.224 19.000 -0.215 0.000 1.041 199 A HN 0.603 nan 8.150 nan 0.000 0.623 200 L N -1.179 119.998 121.223 -0.077 0.000 2.418 200 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 200 L C 0.538 177.439 176.870 0.051 0.000 1.125 200 L CA 0.503 55.377 54.840 0.057 0.000 0.835 200 L CB -0.082 42.012 42.059 0.058 0.000 0.953 200 L HN 0.416 nan 8.230 nan 0.000 0.454 201 D N -0.761 119.440 120.400 -0.331 0.000 2.493 201 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 201 D C -0.325 174.962 176.300 -1.687 0.000 1.049 201 D CA -0.419 53.162 54.000 -0.699 0.000 1.008 201 D CB 1.543 42.122 40.800 -0.368 0.000 1.398 201 D HN -0.086 nan 8.370 nan 0.000 0.513 202 A N 1.190 122.588 122.820 -2.369 0.000 2.462 202 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 202 A C -1.550 175.418 177.584 -1.027 0.000 1.076 202 A CA -0.561 50.334 52.037 -1.904 0.000 0.773 202 A CB 0.088 17.872 19.000 -2.027 0.000 1.010 202 A HN 0.400 nan 8.150 nan 0.000 0.493 203 P HA 0.101 nan 4.420 nan 0.000 0.245 203 P C 0.714 177.772 177.300 -0.404 0.000 1.206 203 P CA 1.010 63.791 63.100 -0.532 0.000 0.781 203 P CB 0.150 31.656 31.700 -0.324 0.000 0.994 204 G N 0.954 109.363 108.800 -0.651 0.000 2.341 204 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.278 204 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.278 204 G C -0.266 174.370 174.900 -0.440 0.000 1.111 204 G CA -0.492 44.367 45.100 -0.401 0.000 0.982 204 G HN 0.344 nan 8.290 nan 0.000 0.502 205 R N -0.785 119.361 120.500 -0.589 0.000 2.604 205 R HA 0.846 5.186 4.340 -0.000 0.000 0.287 205 R C 0.498 176.589 176.300 -0.349 0.000 0.970 205 R CA 0.085 55.850 56.100 -0.559 0.000 0.946 205 R CB 1.782 31.733 30.300 -0.582 0.000 1.127 205 R HN 1.090 nan 8.270 nan 0.000 0.473 206 C N -1.465 117.678 119.300 -0.262 0.000 3.176 206 C HA 0.340 4.800 4.460 -0.000 0.000 0.343 206 C C -0.485 174.433 174.990 -0.120 0.000 1.332 206 C CA -1.098 57.823 59.018 -0.162 0.000 1.200 206 C CB 0.986 28.632 27.740 -0.157 0.000 1.440 206 C HN 0.766 nan 8.230 nan 0.000 0.458 207 S N 2.612 118.265 115.700 -0.077 0.000 2.560 207 S HA 0.288 4.758 4.470 -0.000 0.000 0.284 207 S C -1.519 173.052 174.600 -0.048 0.000 1.327 207 S CA 0.005 58.176 58.200 -0.049 0.000 1.055 207 S CB 0.983 64.168 63.200 -0.025 0.000 0.868 207 S HN 0.783 nan 8.310 nan 0.000 0.506 208 P HA -0.144 nan 4.420 nan 0.000 0.217 208 P C 1.514 178.803 177.300 -0.019 0.000 1.151 208 P CA 1.421 64.507 63.100 -0.024 0.000 0.849 208 P CB -0.255 31.439 31.700 -0.009 0.000 0.787 209 T N -4.884 109.661 114.554 -0.015 0.000 3.100 209 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 209 T C 1.569 176.259 174.700 -0.017 0.000 1.118 209 T CA 0.219 62.313 62.100 -0.011 0.000 1.058 209 T CB -0.987 67.879 68.868 -0.004 0.000 0.953 209 T HN -0.119 nan 8.240 nan 0.000 0.515 210 V N 1.030 120.927 119.914 -0.028 0.000 2.446 210 V HA 0.174 4.294 4.120 -0.000 0.000 0.244 210 V C 0.602 176.672 176.094 -0.040 0.000 1.039 210 V CA 1.168 63.446 62.300 -0.037 0.000 1.045 210 V CB -0.209 31.583 31.823 -0.053 0.000 0.681 210 V HN 0.572 nan 8.190 nan 0.000 0.459 211 D N -1.752 118.618 120.400 -0.049 0.000 2.738 211 D HA 0.265 4.905 4.640 -0.000 0.000 0.218 211 D C -2.561 173.712 176.300 -0.044 0.000 1.345 211 D CA -1.505 52.464 54.000 -0.051 0.000 0.943 211 D CB 2.208 42.959 40.800 -0.082 0.000 1.514 211 D HN -0.057 nan 8.370 nan 0.000 0.585 212 P HA 0.036 nan 4.420 nan 0.000 0.230 212 P C 0.919 178.232 177.300 0.021 0.000 1.158 212 P CA 0.511 63.611 63.100 0.001 0.000 0.769 212 P CB 0.462 32.167 31.700 0.009 0.000 0.807 213 S N -1.451 114.256 115.700 0.011 0.000 2.387 213 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 213 S C 0.996 175.650 174.600 0.089 0.000 1.026 213 S CA 0.297 58.540 58.200 0.071 0.000 0.972 213 S CB -1.069 62.152 63.200 0.036 0.000 0.814 213 S HN 0.202 nan 8.310 nan 0.000 0.477 214 C N 2.847 122.114 119.300 -0.055 0.000 2.431 214 C HA -0.069 4.391 4.460 -0.000 0.000 0.397 214 C C 1.918 176.952 174.990 0.074 0.000 1.436 214 C CA -0.076 58.893 59.018 -0.081 0.000 1.596 214 C CB -1.217 26.423 27.740 -0.167 0.000 2.550 214 C HN 0.720 nan 8.230 nan 0.000 0.596 215 Y N 1.905 122.257 120.300 0.087 0.000 2.420 215 Y HA 0.463 5.013 4.550 -0.000 0.000 0.292 215 Y C 0.767 176.687 175.900 0.033 0.000 1.119 215 Y CA 0.700 58.847 58.100 0.080 0.000 1.229 215 Y CB -0.225 38.293 38.460 0.097 0.000 1.026 215 Y HN 0.767 nan 8.280 nan 0.000 0.554 216 A N -0.672 121.942 122.820 -0.343 0.000 2.540 216 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 216 A C -0.323 177.062 177.584 -0.332 0.000 1.083 216 A CA -0.327 51.569 52.037 -0.235 0.000 0.650 216 A CB 0.680 19.620 19.000 -0.100 0.000 1.292 216 A HN 1.122 nan 8.150 nan 0.000 0.435 217 G N -0.330 108.370 108.800 -0.167 0.000 2.353 217 G HA2 0.449 4.409 3.960 -0.000 0.000 0.424 217 G HA3 0.449 4.409 3.960 -0.000 0.000 0.424 217 G C -1.725 173.143 174.900 -0.054 0.000 1.320 217 G CA -0.035 44.990 45.100 -0.125 0.000 0.995 217 G HN 1.690 nan 8.290 nan 0.000 0.580 218 N N -0.383 118.303 118.700 -0.025 0.000 2.664 218 N HA 0.313 5.053 4.740 -0.000 0.000 0.268 218 N C 0.878 176.386 175.510 -0.003 0.000 1.222 218 N CA 0.150 53.198 53.050 -0.004 0.000 0.805 218 N CB 1.463 39.960 38.487 0.018 0.000 1.399 218 N HN 0.417 nan 8.380 nan 0.000 0.547 219 S N 0.429 116.113 115.700 -0.027 0.000 2.500 219 S HA -0.059 4.411 4.470 -0.000 0.000 0.239 219 S C 1.466 176.034 174.600 -0.054 0.000 0.989 219 S CA 0.820 58.987 58.200 -0.055 0.000 0.951 219 S CB 0.213 63.365 63.200 -0.081 0.000 0.759 219 S HN 0.531 nan 8.310 nan 0.000 0.523 220 S N 0.583 116.298 115.700 0.025 0.000 2.456 220 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 220 S C 2.196 176.884 174.600 0.146 0.000 1.035 220 S CA 1.063 59.337 58.200 0.123 0.000 0.940 220 S CB 0.077 63.436 63.200 0.265 0.000 0.799 220 S HN 0.835 nan 8.310 nan 0.000 0.508 221 T N -0.433 114.178 114.554 0.094 0.000 3.026 221 T HA 0.261 4.611 4.350 -0.000 0.000 0.245 221 T C 1.376 176.119 174.700 0.072 0.000 1.004 221 T CA -0.018 62.151 62.100 0.116 0.000 1.069 221 T CB -0.233 68.677 68.868 0.071 0.000 1.005 221 T HN 0.172 nan 8.240 nan 0.000 0.472 222 E N 2.252 122.468 120.200 0.027 0.000 2.110 222 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 222 E C -0.744 175.801 176.600 -0.093 0.000 0.988 222 E CA 1.202 57.602 56.400 -0.000 0.000 0.804 222 E CB -0.981 28.773 29.700 0.090 0.000 0.745 222 E HN 0.464 nan 8.360 nan 0.000 0.458 223 P HA -0.163 nan 4.420 nan 0.000 0.218 223 P C 0.698 177.938 177.300 -0.100 0.000 1.148 223 P CA 1.193 64.185 63.100 -0.180 0.000 0.822 223 P CB -0.060 31.489 31.700 -0.251 0.000 0.784 224 Y N -1.040 119.333 120.300 0.123 0.000 2.263 224 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 224 Y C 2.271 178.167 175.900 -0.007 0.000 1.130 224 Y CA 0.625 58.797 58.100 0.120 0.000 1.179 224 Y CB -1.307 37.117 38.460 -0.061 0.000 0.998 224 Y HN -0.093 nan 8.280 nan 0.000 0.532 225 I N -1.407 119.184 120.570 0.035 0.000 2.353 225 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 225 I C 2.061 178.068 176.117 -0.183 0.000 1.119 225 I CA 0.703 61.942 61.300 -0.101 0.000 1.417 225 I CB -0.396 37.576 38.000 -0.046 0.000 1.078 225 I HN -0.018 nan 8.210 nan 0.000 0.421 226 V N 0.846 120.654 119.914 -0.178 0.000 2.379 226 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 226 V C 2.703 178.704 176.094 -0.155 0.000 1.044 226 V CA 1.858 64.017 62.300 -0.236 0.000 1.036 226 V CB -0.884 30.563 31.823 -0.627 0.000 0.664 226 V HN 0.463 nan 8.190 nan 0.000 0.453 227 A N -0.514 122.240 122.820 -0.109 0.000 1.902 227 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 227 A C 2.082 179.729 177.584 0.104 0.000 1.181 227 A CA 2.369 54.362 52.037 -0.073 0.000 0.623 227 A CB -0.883 17.953 19.000 -0.274 0.000 0.818 227 A HN 0.720 nan 8.150 nan 0.000 0.443 228 H N -0.940 118.151 119.070 0.035 0.000 2.319 228 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 228 H C 1.920 177.282 175.328 0.057 0.000 1.092 228 H CA 2.472 58.551 56.048 0.053 0.000 1.302 228 H CB -0.344 29.337 29.762 -0.136 0.000 1.373 228 H HN 0.756 nan 8.280 nan 0.000 0.497 229 H N -0.765 118.433 119.070 0.213 0.000 2.389 229 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 229 H C 2.394 177.851 175.328 0.215 0.000 1.081 229 H CA 0.972 57.139 56.048 0.198 0.000 1.345 229 H CB 0.194 30.108 29.762 0.254 0.000 1.393 229 H HN 0.480 nan 8.280 nan 0.000 0.520 230 Q N 0.358 120.253 119.800 0.159 0.000 2.096 230 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 230 Q C 2.278 178.333 176.000 0.091 0.000 0.982 230 Q CA 1.189 56.941 55.803 -0.084 0.000 0.850 230 Q CB 0.015 28.540 28.738 -0.356 0.000 0.901 230 Q HN 0.493 nan 8.270 nan 0.000 0.422 231 L N 0.104 121.409 121.223 0.136 0.000 2.056 231 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 231 L C 2.282 179.277 176.870 0.208 0.000 1.078 231 L CA 0.904 55.855 54.840 0.185 0.000 0.749 231 L CB -0.322 41.857 42.059 0.200 0.000 0.901 231 L HN 0.243 nan 8.230 nan 0.000 0.433 232 L N -0.711 120.614 121.223 0.169 0.000 2.056 232 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 232 L C 2.879 179.866 176.870 0.195 0.000 1.078 232 L CA 1.078 56.014 54.840 0.160 0.000 0.749 232 L CB -0.818 41.335 42.059 0.157 0.000 0.901 232 L HN 0.243 nan 8.230 nan 0.000 0.433 233 A N 0.093 123.075 122.820 0.269 0.000 1.865 233 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 233 A C 2.157 179.964 177.584 0.370 0.000 1.191 233 A CA 2.164 54.412 52.037 0.351 0.000 0.623 233 A CB -1.025 18.238 19.000 0.438 0.000 0.826 233 A HN 0.605 nan 8.150 nan 0.000 0.444 234 H N -0.176 119.049 119.070 0.259 0.000 2.319 234 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 234 H C 2.003 177.422 175.328 0.152 0.000 1.092 234 H CA 2.248 58.435 56.048 0.231 0.000 1.302 234 H CB -0.289 29.553 29.762 0.134 0.000 1.373 234 H HN 0.373 nan 8.280 nan 0.000 0.497 235 A N 0.193 122.992 122.820 -0.034 0.000 2.015 235 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 235 A C 2.294 179.830 177.584 -0.080 0.000 1.163 235 A CA 1.678 53.663 52.037 -0.087 0.000 0.646 235 A CB -0.485 18.541 19.000 0.043 0.000 0.806 235 A HN 0.478 nan 8.150 nan 0.000 0.448 236 K N -0.747 119.648 120.400 -0.009 0.000 2.228 236 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 236 K C 1.578 178.164 176.600 -0.024 0.000 1.051 236 K CA 0.989 57.278 56.287 0.003 0.000 0.960 236 K CB -0.103 32.428 32.500 0.051 0.000 0.743 236 K HN 0.175 nan 8.250 nan 0.000 0.458 237 V N -0.130 119.752 119.914 -0.052 0.000 2.407 237 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 237 V C 1.991 178.063 176.094 -0.036 0.000 1.041 237 V CA 1.257 63.512 62.300 -0.075 0.000 1.040 237 V CB 0.102 31.829 31.823 -0.160 0.000 0.671 237 V HN 0.102 nan 8.190 nan 0.000 0.455 238 V N 0.511 120.336 119.914 -0.148 0.000 2.407 238 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 238 V C 2.375 178.448 176.094 -0.034 0.000 1.055 238 V CA 2.360 64.590 62.300 -0.116 0.000 1.049 238 V CB -0.619 31.075 31.823 -0.215 0.000 0.662 238 V HN 0.705 nan 8.190 nan 0.000 0.455 239 D N 0.020 120.392 120.400 -0.046 0.000 2.144 239 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 239 D C 2.173 178.469 176.300 -0.008 0.000 0.978 239 D CA 1.392 55.375 54.000 -0.029 0.000 0.833 239 D CB 0.192 40.974 40.800 -0.030 0.000 0.961 239 D HN 0.386 nan 8.370 nan 0.000 0.470 240 L N 0.320 121.558 121.223 0.024 0.000 2.046 240 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 240 L C 2.321 179.260 176.870 0.115 0.000 1.077 240 L CA 1.577 56.464 54.840 0.079 0.000 0.747 240 L CB -1.205 40.927 42.059 0.121 0.000 0.896 240 L HN 0.042 nan 8.230 nan 0.000 0.432 241 Y N 0.630 120.873 120.300 -0.096 0.000 2.114 241 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 241 Y C 2.650 178.435 175.900 -0.191 0.000 1.143 241 Y CA 1.984 59.890 58.100 -0.323 0.000 1.135 241 Y CB -0.164 37.903 38.460 -0.656 0.000 0.980 241 Y HN 0.149 nan 8.280 nan 0.000 0.499 242 R N -0.132 120.298 120.500 -0.117 0.000 2.235 242 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 242 R C 1.943 178.143 176.300 -0.168 0.000 1.059 242 R CA 1.128 57.130 56.100 -0.163 0.000 0.997 242 R CB -0.053 30.213 30.300 -0.057 0.000 0.884 242 R HN 0.363 nan 8.270 nan 0.000 0.462 243 K N -0.511 119.809 120.400 -0.134 0.000 2.276 243 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 243 K C 1.068 177.570 176.600 -0.164 0.000 1.052 243 K CA 0.451 56.665 56.287 -0.122 0.000 0.984 243 K CB 0.353 32.805 32.500 -0.080 0.000 0.836 243 K HN 0.004 nan 8.250 nan 0.000 0.490 244 N N -0.720 117.853 118.700 -0.212 0.000 2.227 244 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 244 N C -0.233 174.835 175.510 -0.737 0.000 1.142 244 N CA 0.521 53.332 53.050 -0.398 0.000 0.887 244 N CB 0.694 38.949 38.487 -0.387 0.000 1.022 244 N HN 0.101 nan 8.380 nan 0.000 0.500 245 Y N -0.870 119.197 120.300 -0.387 0.000 2.721 245 Y HA 0.231 4.781 4.550 -0.000 0.000 0.251 245 Y C 1.639 177.034 175.900 -0.843 0.000 1.136 245 Y CA -0.310 57.384 58.100 -0.677 0.000 1.142 245 Y CB 0.507 38.511 38.460 -0.760 0.000 1.212 245 Y HN -0.127 nan 8.280 nan 0.000 0.565 246 T N -0.527 113.756 114.554 -0.450 0.000 2.962 246 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 246 T C 1.992 176.570 174.700 -0.204 0.000 1.088 246 T CA 1.978 63.873 62.100 -0.342 0.000 1.127 246 T CB -0.221 68.528 68.868 -0.200 0.000 0.883 246 T HN 0.666 nan 8.240 nan 0.000 0.493 247 H N 0.191 119.159 119.070 -0.170 0.000 2.489 247 H HA 0.008 4.564 4.556 -0.000 0.000 0.293 247 H C 1.768 177.059 175.328 -0.062 0.000 1.066 247 H CA 1.020 57.006 56.048 -0.102 0.000 1.305 247 H CB -0.416 29.291 29.762 -0.091 0.000 1.386 247 H HN 0.515 nan 8.280 nan 0.000 0.551 248 Q N 0.748 120.329 119.800 -0.365 0.000 2.436 248 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 248 Q C 1.037 176.995 176.000 -0.071 0.000 0.965 248 Q CA 0.384 56.082 55.803 -0.174 0.000 0.910 248 Q CB 0.233 28.870 28.738 -0.169 0.000 0.980 248 Q HN 0.756 nan 8.270 nan 0.000 0.491 249 G N 1.065 109.807 108.800 -0.096 0.000 2.338 249 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.296 249 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.296 249 G C 0.161 175.033 174.900 -0.046 0.000 1.040 249 G CA 0.126 45.191 45.100 -0.057 0.000 1.004 249 G HN 0.473 nan 8.290 nan 0.000 0.509 250 G N -1.143 107.687 108.800 0.049 0.000 2.667 250 G HA2 0.733 4.693 3.960 -0.000 0.000 0.310 250 G HA3 0.733 4.693 3.960 -0.000 0.000 0.310 250 G C -0.321 174.694 174.900 0.191 0.000 1.259 250 G CA -0.894 44.257 45.100 0.085 0.000 1.019 250 G HN 0.371 nan 8.290 nan 0.000 0.496 251 K N -0.681 119.763 120.400 0.074 0.000 2.328 251 K HA 0.653 4.973 4.320 -0.000 0.000 0.246 251 K C -1.360 175.433 176.600 0.321 0.000 0.955 251 K CA -0.677 55.775 56.287 0.274 0.000 0.817 251 K CB 2.874 35.587 32.500 0.355 0.000 1.208 251 K HN 0.390 nan 8.250 nan 0.000 0.432 252 I N 0.110 120.814 120.570 0.224 0.000 2.656 252 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 252 I C -1.202 174.739 176.117 -0.293 0.000 1.144 252 I CA -0.253 61.044 61.300 -0.004 0.000 1.038 252 I CB 2.103 39.903 38.000 -0.335 0.000 1.244 252 I HN 0.767 nan 8.210 nan 0.000 0.420 253 G N 6.061 114.560 108.800 -0.502 0.000 2.660 253 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 253 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 253 G C -3.370 171.427 174.900 -0.172 0.000 1.432 253 G CA -0.978 43.794 45.100 -0.547 0.000 0.807 253 G HN 0.333 nan 8.290 nan 0.000 0.485 254 P HA 0.389 nan 4.420 nan 0.000 0.279 254 P C -0.546 176.683 177.300 -0.118 0.000 1.252 254 P CA -0.114 62.904 63.100 -0.137 0.000 0.811 254 P CB 1.638 33.106 31.700 -0.386 0.000 1.035 255 T N 3.096 117.592 114.554 -0.096 0.000 2.758 255 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 255 T C 0.144 174.759 174.700 -0.142 0.000 0.981 255 T CA -0.297 61.751 62.100 -0.087 0.000 0.965 255 T CB 0.093 68.919 68.868 -0.069 0.000 0.927 255 T HN 0.242 nan 8.240 nan 0.000 0.448 256 M N 3.574 123.102 119.600 -0.121 0.000 2.205 256 M HA 0.412 4.892 4.480 -0.000 0.000 0.344 256 M C -0.266 176.012 176.300 -0.037 0.000 1.085 256 M CA -1.109 54.131 55.300 -0.100 0.000 1.001 256 M CB 1.421 34.010 32.600 -0.019 0.000 1.626 256 M HN 0.498 nan 8.290 nan 0.000 0.442 257 I N 4.870 125.431 120.570 -0.016 0.000 2.421 257 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 257 I C 0.112 176.390 176.117 0.268 0.000 1.089 257 I CA 0.407 61.764 61.300 0.095 0.000 1.354 257 I CB 0.259 38.341 38.000 0.136 0.000 1.413 257 I HN 0.708 nan 8.210 nan 0.000 0.513 258 T N 5.990 120.708 114.554 0.274 0.000 2.859 258 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 258 T C -0.026 174.878 174.700 0.340 0.000 1.005 258 T CA -0.939 61.417 62.100 0.427 0.000 1.025 258 T CB 1.475 70.541 68.868 0.330 0.000 0.977 258 T HN 0.637 nan 8.240 nan 0.000 0.458 259 R N 0.958 121.590 120.500 0.220 0.000 2.837 259 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 259 R C -1.187 175.083 176.300 -0.050 0.000 0.993 259 R CA -0.962 55.050 56.100 -0.146 0.000 0.931 259 R CB 2.338 32.121 30.300 -0.862 0.000 1.206 259 R HN 0.745 nan 8.270 nan 0.000 0.474 260 W N 2.158 123.298 121.300 -0.268 0.000 2.516 260 W HA 0.472 5.132 4.660 -0.000 0.000 0.343 260 W C -1.484 174.602 176.519 -0.722 0.000 1.094 260 W CA -0.513 56.651 57.345 -0.303 0.000 1.250 260 W CB 1.285 30.748 29.460 0.004 0.000 1.308 260 W HN 0.356 nan 8.180 nan 0.000 0.588 261 F N 4.048 123.462 119.950 -0.892 0.000 2.520 261 F HA 0.515 5.042 4.527 -0.000 0.000 0.322 261 F C -0.198 175.178 175.800 -0.706 0.000 1.103 261 F CA -0.706 56.913 58.000 -0.635 0.000 0.926 261 F CB 1.418 40.114 39.000 -0.506 0.000 1.154 261 F HN -0.063 nan 8.300 nan 0.000 0.453 262 L N 4.032 125.113 121.223 -0.237 0.000 2.341 262 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 262 L C -2.512 174.438 176.870 0.133 0.000 1.009 262 L CA -2.352 52.444 54.840 -0.075 0.000 0.819 262 L CB 2.607 44.615 42.059 -0.084 0.000 1.323 262 L HN 0.317 nan 8.230 nan 0.000 0.425 263 P HA -0.001 nan 4.420 nan 0.000 0.276 263 P C -0.093 177.330 177.300 0.205 0.000 1.235 263 P CA -0.084 63.109 63.100 0.155 0.000 0.772 263 P CB 0.402 32.152 31.700 0.083 0.000 0.871 264 Y N 3.778 124.098 120.300 0.035 0.000 2.165 264 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 264 Y C 0.537 176.325 175.900 -0.187 0.000 1.155 264 Y CA 1.622 59.647 58.100 -0.125 0.000 1.164 264 Y CB 0.084 38.498 38.460 -0.077 0.000 0.978 264 Y HN 0.271 nan 8.280 nan 0.000 0.513 265 N N 0.898 119.533 118.700 -0.108 0.000 2.491 265 N HA 0.060 4.800 4.740 -0.000 0.000 0.274 265 N C -0.882 174.590 175.510 -0.064 0.000 1.023 265 N CA -0.051 52.890 53.050 -0.181 0.000 0.902 265 N CB 0.848 39.281 38.487 -0.091 0.000 1.267 265 N HN 0.406 nan 8.380 nan 0.000 0.503 266 D N 1.899 122.254 120.400 -0.075 0.000 2.325 266 D HA -0.025 4.615 4.640 -0.000 0.000 0.234 266 D C 0.573 176.865 176.300 -0.014 0.000 1.122 266 D CA 0.159 54.149 54.000 -0.017 0.000 0.850 266 D CB -0.176 40.629 40.800 0.009 0.000 0.921 266 D HN 0.515 nan 8.370 nan 0.000 0.513 267 T N -3.915 110.623 114.554 -0.027 0.000 3.144 267 T HA 0.121 4.471 4.350 -0.000 0.000 0.290 267 T C -0.047 174.641 174.700 -0.020 0.000 0.966 267 T CA -0.555 61.532 62.100 -0.021 0.000 0.907 267 T CB 0.024 68.876 68.868 -0.026 0.000 1.152 267 T HN 0.006 nan 8.240 nan 0.000 0.532 268 D N 1.989 122.383 120.400 -0.010 0.000 2.317 268 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 268 D C 1.643 177.928 176.300 -0.024 0.000 1.112 268 D CA -0.906 53.094 54.000 0.001 0.000 0.840 268 D CB 1.368 42.200 40.800 0.053 0.000 1.078 268 D HN 0.305 nan 8.370 nan 0.000 0.486 269 R N 3.393 123.831 120.500 -0.103 0.000 2.159 269 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 269 R C 0.864 177.069 176.300 -0.159 0.000 1.131 269 R CA 0.995 57.004 56.100 -0.151 0.000 0.982 269 R CB -0.514 29.653 30.300 -0.222 0.000 0.868 269 R HN 0.530 nan 8.270 nan 0.000 0.453 270 H N 0.562 119.637 119.070 0.007 0.000 2.428 270 H HA 0.097 4.653 4.556 -0.000 0.000 0.296 270 H C 1.993 177.322 175.328 0.002 0.000 1.062 270 H CA 1.431 57.480 56.048 0.001 0.000 1.350 270 H CB 0.127 29.888 29.762 -0.002 0.000 1.403 270 H HN 0.254 nan 8.280 nan 0.000 0.533 271 S N 0.193 115.972 115.700 0.131 0.000 2.387 271 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 271 S C 2.335 176.969 174.600 0.056 0.000 1.026 271 S CA 0.475 58.735 58.200 0.100 0.000 0.972 271 S CB -0.012 63.260 63.200 0.120 0.000 0.814 271 S HN 0.223 nan 8.310 nan 0.000 0.477 272 I N 1.409 121.999 120.570 0.033 0.000 2.286 272 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 272 I C 2.542 178.665 176.117 0.010 0.000 1.104 272 I CA 1.014 62.325 61.300 0.017 0.000 1.397 272 I CB -0.333 37.671 38.000 0.007 0.000 1.072 272 I HN 0.236 nan 8.210 nan 0.000 0.417 273 A N 0.568 123.395 122.820 0.011 0.000 1.930 273 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 273 A C 2.510 180.097 177.584 0.006 0.000 1.175 273 A CA 1.647 53.694 52.037 0.016 0.000 0.627 273 A CB -0.810 18.208 19.000 0.030 0.000 0.815 273 A HN 0.403 nan 8.150 nan 0.000 0.443 274 A N -0.965 121.854 122.820 -0.002 0.000 1.972 274 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 274 A C 2.256 179.777 177.584 -0.104 0.000 1.169 274 A CA 2.198 54.204 52.037 -0.052 0.000 0.635 274 A CB -1.063 17.907 19.000 -0.049 0.000 0.810 274 A HN 0.424 nan 8.150 nan 0.000 0.446 275 T N -0.164 114.347 114.554 -0.073 0.000 2.857 275 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 275 T C 1.764 176.392 174.700 -0.119 0.000 1.048 275 T CA 1.349 63.384 62.100 -0.108 0.000 1.139 275 T CB -0.144 68.693 68.868 -0.051 0.000 0.874 275 T HN 0.451 nan 8.240 nan 0.000 0.455 276 E N 1.320 121.490 120.200 -0.049 0.000 2.107 276 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 276 E C 2.391 179.007 176.600 0.026 0.000 0.982 276 E CA 0.651 57.050 56.400 -0.002 0.000 0.809 276 E CB -0.200 29.520 29.700 0.034 0.000 0.756 276 E HN 0.418 nan 8.360 nan 0.000 0.459 277 R N -0.158 120.354 120.500 0.019 0.000 2.096 277 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 277 R C 2.241 178.595 176.300 0.090 0.000 1.127 277 R CA 0.916 57.078 56.100 0.104 0.000 0.968 277 R CB -0.115 30.217 30.300 0.054 0.000 0.861 277 R HN 0.129 nan 8.270 nan 0.000 0.440 278 M N 0.791 120.278 119.600 -0.188 0.000 2.086 278 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 278 M C 1.896 178.032 176.300 -0.273 0.000 1.067 278 M CA 1.648 56.648 55.300 -0.500 0.000 1.116 278 M CB -0.587 31.183 32.600 -1.382 0.000 1.348 278 M HN -0.039 nan 8.290 nan 0.000 0.407 279 K N -0.239 120.086 120.400 -0.125 0.000 2.044 279 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 279 K C 1.904 178.675 176.600 0.285 0.000 1.049 279 K CA 1.313 57.687 56.287 0.144 0.000 0.927 279 K CB -0.019 32.513 32.500 0.053 0.000 0.713 279 K HN 0.303 nan 8.250 nan 0.000 0.443 280 E N -0.296 120.046 120.200 0.237 0.000 2.107 280 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 280 E C 1.954 178.684 176.600 0.218 0.000 0.982 280 E CA 1.116 57.650 56.400 0.224 0.000 0.809 280 E CB -0.094 29.673 29.700 0.113 0.000 0.756 280 E HN 0.288 nan 8.360 nan 0.000 0.459 281 F N -0.574 119.446 119.950 0.117 0.000 2.367 281 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 281 F C 2.043 178.064 175.800 0.369 0.000 1.094 281 F CA 0.495 58.571 58.000 0.126 0.000 1.409 281 F CB -0.142 38.867 39.000 0.015 0.000 1.064 281 F HN -0.032 nan 8.300 nan 0.000 0.528 282 F N -0.077 120.095 119.950 0.370 0.000 2.188 282 F HA 0.016 4.543 4.527 -0.000 0.000 0.289 282 F C 1.830 177.900 175.800 0.450 0.000 1.082 282 F CA 1.492 59.668 58.000 0.294 0.000 1.282 282 F CB -0.238 38.872 39.000 0.183 0.000 1.060 282 F HN -0.237 nan 8.300 nan 0.000 0.493 283 L N -1.071 120.522 121.223 0.618 0.000 2.189 283 L HA 0.157 4.497 4.340 -0.000 0.000 0.199 283 L C 2.693 179.814 176.870 0.420 0.000 1.074 283 L CA 1.000 56.165 54.840 0.541 0.000 0.783 283 L CB -1.456 40.971 42.059 0.613 0.000 0.955 283 L HN 0.196 nan 8.230 nan 0.000 0.460 284 G N -0.576 108.468 108.800 0.406 0.000 2.448 284 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 284 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 284 G C 1.284 176.346 174.900 0.270 0.000 1.127 284 G CA 0.186 45.483 45.100 0.328 0.000 0.766 284 G HN 0.397 nan 8.290 nan 0.000 0.552 285 W N 1.030 122.326 121.300 -0.006 0.000 2.325 285 W HA -0.047 4.613 4.660 -0.000 0.000 0.299 285 W C 1.621 177.874 176.519 -0.444 0.000 1.215 285 W CA 1.054 58.269 57.345 -0.218 0.000 1.244 285 W CB -0.511 28.727 29.460 -0.371 0.000 1.140 285 W HN 0.249 nan 8.180 nan 0.000 0.523 286 F N -1.747 118.362 119.950 0.264 0.000 2.514 286 F HA 0.001 4.528 4.527 0.000 0.000 0.281 286 F C 2.314 178.099 175.800 -0.024 0.000 1.060 286 F CA 0.599 58.620 58.000 0.034 0.000 1.397 286 F CB -1.231 37.711 39.000 -0.097 0.000 1.129 286 F HN -0.356 nan 8.300 nan 0.000 0.620 287 M N 0.508 120.154 119.600 0.078 0.000 2.213 287 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 287 M C 2.409 178.653 176.300 -0.093 0.000 1.062 287 M CA 1.315 56.481 55.300 -0.224 0.000 1.105 287 M CB -1.939 30.163 32.600 -0.830 0.000 1.385 287 M HN 0.255 nan 8.290 nan 0.000 0.417 288 G N 1.046 109.894 108.800 0.081 0.000 2.414 288 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 288 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 288 G C -0.967 173.948 174.900 0.024 0.000 1.188 288 G CA 0.307 45.490 45.100 0.139 0.000 0.783 288 G HN 0.325 nan 8.290 nan 0.000 0.537 289 P HA -0.053 nan 4.420 nan 0.000 0.215 289 P C 2.020 179.221 177.300 -0.164 0.000 1.153 289 P CA 0.769 63.711 63.100 -0.263 0.000 0.853 289 P CB -0.106 31.377 31.700 -0.361 0.000 0.788 290 L N -1.314 119.883 121.223 -0.044 0.000 2.141 290 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 290 L C 2.186 179.157 176.870 0.169 0.000 1.094 290 L CA 2.056 56.937 54.840 0.067 0.000 0.763 290 L CB -1.177 40.909 42.059 0.045 0.000 0.908 290 L HN 0.175 nan 8.230 nan 0.000 0.437 291 T N -5.859 108.778 114.554 0.139 0.000 3.022 291 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 291 T C 1.263 175.994 174.700 0.050 0.000 1.060 291 T CA 0.355 62.566 62.100 0.186 0.000 1.013 291 T CB 0.177 69.296 68.868 0.418 0.000 0.982 291 T HN 0.106 nan 8.240 nan 0.000 0.508 292 N N -0.065 118.651 118.700 0.025 0.000 2.067 292 N HA 0.260 5.000 4.740 -0.000 0.000 0.227 292 N C 1.272 176.736 175.510 -0.078 0.000 1.348 292 N CA 0.809 53.851 53.050 -0.013 0.000 0.879 292 N CB 0.752 39.272 38.487 0.055 0.000 1.109 292 N HN 0.456 nan 8.380 nan 0.000 0.501 293 G N 0.293 108.997 108.800 -0.160 0.000 2.148 293 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.254 293 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.254 293 G C 0.081 174.790 174.900 -0.317 0.000 0.981 293 G CA 0.996 45.917 45.100 -0.298 0.000 0.670 293 G HN 0.806 nan 8.290 nan 0.000 0.528 294 T N -3.234 111.211 114.554 -0.182 0.000 2.843 294 T HA 0.638 4.988 4.350 -0.000 0.000 0.302 294 T C -0.336 174.364 174.700 -0.001 0.000 1.232 294 T CA -1.035 61.050 62.100 -0.025 0.000 1.009 294 T CB 1.877 70.788 68.868 0.071 0.000 1.254 294 T HN 0.433 nan 8.240 nan 0.000 0.504 295 Y N 1.164 121.610 120.300 0.243 0.000 2.314 295 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 295 Y C -1.983 173.942 175.900 0.042 0.000 1.266 295 Y CA -1.792 56.394 58.100 0.142 0.000 1.391 295 Y CB -0.038 38.470 38.460 0.080 0.000 1.306 295 Y HN 0.473 nan 8.280 nan 0.000 0.558 296 P HA -0.051 nan 4.420 nan 0.000 0.267 296 P C 0.154 177.448 177.300 -0.011 0.000 1.200 296 P CA 0.019 63.151 63.100 0.054 0.000 0.772 296 P CB 0.749 32.443 31.700 -0.010 0.000 0.855 297 Q N 2.574 122.375 119.800 0.000 0.000 2.124 297 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 297 Q C 1.586 177.555 176.000 -0.052 0.000 0.977 297 Q CA 1.517 57.312 55.803 -0.012 0.000 0.850 297 Q CB -1.039 27.704 28.738 0.009 0.000 0.901 297 Q HN 0.437 nan 8.270 nan 0.000 0.429 298 I N -0.455 120.076 120.570 -0.065 0.000 2.286 298 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 298 I C 1.825 177.838 176.117 -0.173 0.000 1.115 298 I CA 1.513 62.778 61.300 -0.059 0.000 1.392 298 I CB -0.168 37.842 38.000 0.016 0.000 1.065 298 I HN 0.306 nan 8.210 nan 0.000 0.418 299 M N -0.475 118.872 119.600 -0.423 0.000 2.099 299 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 299 M C 2.314 178.406 176.300 -0.347 0.000 1.067 299 M CA 1.867 56.795 55.300 -0.620 0.000 1.124 299 M CB -0.430 31.701 32.600 -0.781 0.000 1.353 299 M HN 0.205 nan 8.290 nan 0.000 0.410 300 I N 0.321 120.764 120.570 -0.213 0.000 2.286 300 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 300 I C 1.820 177.865 176.117 -0.119 0.000 1.115 300 I CA 1.128 62.341 61.300 -0.144 0.000 1.392 300 I CB -0.558 37.412 38.000 -0.051 0.000 1.065 300 I HN 0.268 nan 8.210 nan 0.000 0.418 301 D N 0.402 120.750 120.400 -0.086 0.000 2.077 301 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 301 D C 2.258 178.525 176.300 -0.056 0.000 0.986 301 D CA 1.716 55.684 54.000 -0.054 0.000 0.829 301 D CB -0.598 40.187 40.800 -0.024 0.000 0.983 301 D HN 0.210 nan 8.370 nan 0.000 0.453 302 T N 0.507 115.042 114.554 -0.031 0.000 2.746 302 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 302 T C 2.123 176.793 174.700 -0.050 0.000 1.039 302 T CA 0.830 62.939 62.100 0.014 0.000 1.142 302 T CB -0.171 68.807 68.868 0.184 0.000 0.866 302 T HN -0.034 nan 8.240 nan 0.000 0.444 303 V N 0.287 120.112 119.914 -0.149 0.000 3.052 303 V HA 0.234 4.354 4.120 -0.000 0.000 0.254 303 V C 2.070 178.019 176.094 -0.241 0.000 1.100 303 V CA 0.641 62.781 62.300 -0.266 0.000 1.112 303 V CB -1.333 30.119 31.823 -0.617 0.000 0.738 303 V HN 0.700 nan 8.190 nan 0.000 0.469 304 G N 1.223 109.906 108.800 -0.195 0.000 2.651 304 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.315 304 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.315 304 G C 0.819 175.621 174.900 -0.164 0.000 1.258 304 G CA 0.839 45.850 45.100 -0.148 0.000 1.002 304 G HN 0.419 nan 8.290 nan 0.000 0.551 305 E N 0.606 120.731 120.200 -0.126 0.000 2.160 305 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 305 E C 2.633 179.150 176.600 -0.138 0.000 0.991 305 E CA 1.101 57.432 56.400 -0.114 0.000 0.810 305 E CB -0.121 29.527 29.700 -0.086 0.000 0.742 305 E HN 0.511 nan 8.360 nan 0.000 0.466 306 R N 0.287 120.693 120.500 -0.156 0.000 2.328 306 R HA -0.000 4.340 4.340 -0.000 0.000 0.207 306 R C 0.229 176.369 176.300 -0.267 0.000 1.056 306 R CA 0.140 56.151 56.100 -0.148 0.000 1.016 306 R CB -0.079 30.171 30.300 -0.082 0.000 0.872 306 R HN 0.026 nan 8.270 nan 0.000 0.471 307 L N 1.960 122.958 121.223 -0.374 0.000 2.264 307 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 307 L C -2.388 174.269 176.870 -0.356 0.000 1.044 307 L CA -2.406 52.139 54.840 -0.492 0.000 0.807 307 L CB 1.138 42.836 42.059 -0.602 0.000 1.192 307 L HN -0.193 nan 8.230 nan 0.000 0.425 308 P HA 0.268 nan 4.420 nan 0.000 0.274 308 P C -1.013 176.053 177.300 -0.390 0.000 1.231 308 P CA -0.360 62.451 63.100 -0.482 0.000 0.790 308 P CB 0.911 32.054 31.700 -0.928 0.000 0.951 309 S N 0.772 116.296 115.700 -0.294 0.000 2.578 309 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 309 S C -0.506 174.023 174.600 -0.120 0.000 1.195 309 S CA -0.302 57.824 58.200 -0.124 0.000 1.050 309 S CB -0.061 63.110 63.200 -0.048 0.000 1.012 309 S HN 0.161 nan 8.310 nan 0.000 0.511 310 F N 2.297 122.373 119.950 0.209 0.000 2.396 310 F HA 0.303 4.830 4.527 -0.000 0.000 0.343 310 F C 1.352 177.214 175.800 0.103 0.000 1.104 310 F CA -0.524 57.588 58.000 0.188 0.000 1.161 310 F CB 0.777 39.821 39.000 0.073 0.000 1.146 310 F HN 0.541 nan 8.300 nan 0.000 0.522 311 S N 2.993 118.857 115.700 0.274 0.000 2.608 311 S HA 0.268 4.738 4.470 -0.000 0.000 0.261 311 S C -2.001 172.686 174.600 0.145 0.000 1.314 311 S CA -1.023 57.276 58.200 0.164 0.000 0.992 311 S CB 1.097 64.374 63.200 0.128 0.000 0.935 311 S HN 0.379 nan 8.310 nan 0.000 0.564 312 P HA -0.090 nan 4.420 nan 0.000 0.217 312 P C 1.458 178.784 177.300 0.044 0.000 1.150 312 P CA 1.226 64.362 63.100 0.060 0.000 0.832 312 P CB 0.038 31.762 31.700 0.041 0.000 0.787 313 E N 0.289 120.518 120.200 0.049 0.000 2.047 313 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 313 E C 1.773 178.397 176.600 0.039 0.000 0.987 313 E CA 1.149 57.571 56.400 0.035 0.000 0.799 313 E CB -0.237 29.485 29.700 0.037 0.000 0.752 313 E HN 0.243 nan 8.360 nan 0.000 0.449 314 E N 0.262 120.513 120.200 0.085 0.000 2.051 314 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 314 E C 2.173 178.773 176.600 0.001 0.000 0.991 314 E CA 1.216 57.678 56.400 0.104 0.000 0.799 314 E CB -0.179 29.676 29.700 0.258 0.000 0.748 314 E HN 0.142 nan 8.360 nan 0.000 0.449 315 S N 0.925 116.625 115.700 -0.000 0.000 2.383 315 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 315 S C 1.851 176.359 174.600 -0.153 0.000 1.030 315 S CA 1.921 60.021 58.200 -0.166 0.000 1.002 315 S CB -0.291 62.885 63.200 -0.039 0.000 0.829 315 S HN 0.270 nan 8.310 nan 0.000 0.467 316 N N 0.237 118.893 118.700 -0.073 0.000 2.142 316 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 316 N C 1.760 177.227 175.510 -0.072 0.000 1.023 316 N CA 1.268 54.278 53.050 -0.066 0.000 0.852 316 N CB -0.463 38.002 38.487 -0.037 0.000 0.998 316 N HN 0.396 nan 8.380 nan 0.000 0.424 317 L N -0.037 121.151 121.223 -0.059 0.000 2.083 317 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 317 L C 1.846 178.678 176.870 -0.062 0.000 1.083 317 L CA 1.278 56.089 54.840 -0.049 0.000 0.752 317 L CB -0.321 41.725 42.059 -0.022 0.000 0.899 317 L HN 0.090 nan 8.230 nan 0.000 0.433 318 V N -0.984 118.860 119.914 -0.116 0.000 2.488 318 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 318 V C 1.420 177.460 176.094 -0.090 0.000 1.046 318 V CA 0.683 62.910 62.300 -0.122 0.000 1.053 318 V CB -0.647 30.974 31.823 -0.338 0.000 0.679 318 V HN 0.288 nan 8.190 nan 0.000 0.458 319 K N 0.830 121.148 120.400 -0.137 0.000 2.447 319 K HA 0.230 4.550 4.320 -0.000 0.000 0.281 319 K C 1.086 177.648 176.600 -0.063 0.000 1.031 319 K CA 0.863 57.094 56.287 -0.093 0.000 1.019 319 K CB 0.079 32.510 32.500 -0.115 0.000 0.918 319 K HN 0.501 nan 8.250 nan 0.000 0.476 320 G N 2.830 111.613 108.800 -0.029 0.000 2.176 320 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 320 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 320 G C 0.072 174.854 174.900 -0.196 0.000 1.024 320 G CA 0.626 45.622 45.100 -0.172 0.000 0.755 320 G HN 0.697 nan 8.290 nan 0.000 0.507 321 S N -0.199 115.525 115.700 0.040 0.000 3.812 321 S HA 0.638 5.108 4.470 -0.000 0.000 0.195 321 S C -0.048 174.719 174.600 0.279 0.000 1.460 321 S CA 0.120 58.379 58.200 0.098 0.000 1.052 321 S CB -0.521 62.762 63.200 0.139 0.000 1.385 321 S HN 1.758 nan 8.310 nan 0.000 0.490 322 Y N -2.558 117.777 120.300 0.059 0.000 2.620 322 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 322 Y C -0.629 175.287 175.900 0.026 0.000 1.173 322 Y CA -1.274 56.836 58.100 0.017 0.000 1.076 322 Y CB 0.195 38.650 38.460 -0.009 0.000 1.336 322 Y HN 0.022 nan 8.280 nan 0.000 0.459 323 D N 1.362 121.829 120.400 0.112 0.000 2.380 323 D HA 0.158 4.798 4.640 -0.000 0.000 0.212 323 D C -0.204 176.375 176.300 0.464 0.000 1.021 323 D CA 1.285 55.408 54.000 0.206 0.000 0.884 323 D CB 0.739 41.707 40.800 0.280 0.000 1.001 323 D HN 0.459 nan 8.370 nan 0.000 0.506 324 F N -1.071 119.158 119.950 0.464 0.000 2.831 324 F HA 0.543 5.070 4.527 -0.000 0.000 0.318 324 F C -1.971 174.022 175.800 0.323 0.000 1.174 324 F CA -1.400 56.860 58.000 0.432 0.000 0.918 324 F CB 0.973 40.239 39.000 0.443 0.000 1.364 324 F HN -0.404 nan 8.300 nan 0.000 0.475 325 L N 1.338 122.762 121.223 0.334 0.000 2.365 325 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 325 L C -0.051 177.001 176.870 0.303 0.000 1.000 325 L CA -1.130 53.757 54.840 0.079 0.000 0.819 325 L CB 2.047 44.065 42.059 -0.068 0.000 1.284 325 L HN 1.020 nan 8.230 nan 0.000 0.418 326 G N 3.497 112.404 108.800 0.178 0.000 2.335 326 G HA2 0.625 4.585 3.960 -0.000 0.000 0.314 326 G HA3 0.625 4.585 3.960 -0.000 0.000 0.314 326 G C -0.703 174.188 174.900 -0.016 0.000 1.129 326 G CA -0.422 44.780 45.100 0.170 0.000 0.912 326 G HN 0.367 nan 8.290 nan 0.000 0.443 327 L N 2.665 123.849 121.223 -0.065 0.000 2.296 327 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 327 L C -0.621 176.189 176.870 -0.100 0.000 1.023 327 L CA -1.125 53.637 54.840 -0.131 0.000 0.812 327 L CB 1.638 43.562 42.059 -0.224 0.000 1.223 327 L HN 0.335 nan 8.230 nan 0.000 0.421 328 N N 2.604 121.247 118.700 -0.095 0.000 2.425 328 N HA 0.343 5.083 4.740 -0.000 0.000 0.268 328 N C -1.258 174.181 175.510 -0.118 0.000 0.991 328 N CA -0.218 52.733 53.050 -0.164 0.000 0.931 328 N CB 1.257 39.664 38.487 -0.134 0.000 1.130 328 N HN 0.392 nan 8.380 nan 0.000 0.493 329 Y N 2.249 122.330 120.300 -0.365 0.000 2.391 329 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 329 Y C -0.749 174.883 175.900 -0.448 0.000 0.965 329 Y CA -0.562 57.381 58.100 -0.262 0.000 1.067 329 Y CB 0.842 39.233 38.460 -0.115 0.000 1.199 329 Y HN 0.546 nan 8.280 nan 0.000 0.450 330 Y N 4.136 123.766 120.300 -1.115 0.000 2.784 330 Y HA 0.343 4.893 4.550 -0.000 0.000 0.267 330 Y C -0.663 174.722 175.900 -0.859 0.000 1.117 330 Y CA 0.195 57.803 58.100 -0.820 0.000 1.231 330 Y CB 0.727 38.749 38.460 -0.730 0.000 1.441 330 Y HN 0.483 nan 8.280 nan 0.000 0.469 331 F N -2.949 116.589 119.950 -0.687 0.000 2.877 331 F HA 0.757 5.284 4.527 -0.000 0.000 0.319 331 F C -0.979 174.787 175.800 -0.057 0.000 1.174 331 F CA -1.580 56.267 58.000 -0.254 0.000 0.903 331 F CB 0.994 39.852 39.000 -0.235 0.000 1.357 331 F HN -0.405 nan 8.300 nan 0.000 0.472 332 T N 0.407 115.229 114.554 0.447 0.000 2.907 332 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 332 T C -1.285 173.415 174.700 -0.000 0.000 1.043 332 T CA -0.673 61.525 62.100 0.164 0.000 1.003 332 T CB 2.173 71.198 68.868 0.261 0.000 1.084 332 T HN 0.639 nan 8.240 nan 0.000 0.483 333 Q N 0.333 119.967 119.800 -0.277 0.000 2.413 333 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 333 Q C -1.527 174.306 176.000 -0.278 0.000 1.099 333 Q CA -0.894 54.727 55.803 -0.302 0.000 0.814 333 Q CB 2.140 30.782 28.738 -0.159 0.000 1.379 333 Q HN 0.566 nan 8.270 nan 0.000 0.436 334 Y N 0.334 120.566 120.300 -0.113 0.000 2.308 334 Y HA 0.569 5.119 4.550 -0.000 0.000 0.329 334 Y C 0.008 175.909 175.900 0.002 0.000 1.111 334 Y CA -0.513 57.574 58.100 -0.021 0.000 1.179 334 Y CB 1.463 39.943 38.460 0.032 0.000 1.201 334 Y HN 0.587 nan 8.280 nan 0.000 0.483 335 A N 4.319 127.257 122.820 0.196 0.000 2.350 335 A HA 0.769 5.089 4.320 -0.000 0.000 0.324 335 A C -0.980 176.629 177.584 0.042 0.000 1.118 335 A CA -0.742 51.326 52.037 0.052 0.000 0.783 335 A CB 1.142 20.122 19.000 -0.033 0.000 1.236 335 A HN 0.763 nan 8.150 nan 0.000 0.457 336 Q N 1.677 121.433 119.800 -0.075 0.000 2.495 336 Q HA 0.709 5.049 4.340 -0.000 0.000 0.287 336 Q C -2.998 172.937 176.000 -0.109 0.000 1.078 336 Q CA -2.320 53.426 55.803 -0.095 0.000 0.793 336 Q CB 2.439 30.971 28.738 -0.343 0.000 1.459 336 Q HN 0.429 nan 8.270 nan 0.000 0.422 337 P HA 0.024 nan 4.420 nan 0.000 0.272 337 P C -0.749 176.482 177.300 -0.115 0.000 1.223 337 P CA 0.102 63.152 63.100 -0.083 0.000 0.784 337 P CB 1.131 32.795 31.700 -0.060 0.000 0.923 338 S N 0.719 116.352 115.700 -0.111 0.000 2.537 338 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 338 S C -3.246 171.299 174.600 -0.092 0.000 1.148 338 S CA -1.355 56.782 58.200 -0.106 0.000 0.868 338 S CB 1.063 64.193 63.200 -0.116 0.000 1.115 338 S HN 0.159 nan 8.310 nan 0.000 0.461 339 P HA 0.442 nan 4.420 nan 0.000 0.281 339 P C -1.127 176.147 177.300 -0.044 0.000 1.249 339 P CA -0.511 62.551 63.100 -0.062 0.000 0.810 339 P CB 0.327 31.995 31.700 -0.054 0.000 1.008 340 N N 2.300 120.979 118.700 -0.035 0.000 2.699 340 N HA 0.226 4.966 4.740 -0.000 0.000 0.232 340 N C -2.301 173.216 175.510 0.011 0.000 1.027 340 N CA -2.289 50.765 53.050 0.006 0.000 0.920 340 N CB 0.027 38.512 38.487 -0.004 0.000 1.148 340 N HN 0.163 nan 8.380 nan 0.000 0.509 341 P HA 0.053 nan 4.420 nan 0.000 0.231 341 P C 1.181 178.413 177.300 -0.114 0.000 1.811 341 P CA -0.362 62.733 63.100 -0.009 0.000 1.051 341 P CB 0.021 31.730 31.700 0.015 0.000 1.951 342 V N -0.629 119.104 119.914 -0.302 0.000 2.794 342 V HA -0.212 3.908 4.120 -0.000 0.000 0.260 342 V C 1.315 177.178 176.094 -0.385 0.000 1.103 342 V CA 1.598 63.512 62.300 -0.643 0.000 1.125 342 V CB -1.227 30.342 31.823 -0.423 0.000 0.702 342 V HN 0.209 nan 8.190 nan 0.000 0.494 343 N N 0.451 119.037 118.700 -0.190 0.000 2.299 343 N HA 0.112 4.851 4.740 -0.000 0.000 0.187 343 N C 0.984 176.463 175.510 -0.053 0.000 1.099 343 N CA 0.853 53.839 53.050 -0.105 0.000 0.867 343 N CB 0.541 38.983 38.487 -0.075 0.000 0.974 343 N HN 0.645 nan 8.380 nan 0.000 0.477 344 S N 0.648 116.330 115.700 -0.029 0.000 2.564 344 S HA 0.053 4.523 4.470 -0.000 0.000 0.278 344 S C 1.623 176.242 174.600 0.033 0.000 1.333 344 S CA -0.201 58.005 58.200 0.010 0.000 1.048 344 S CB 0.858 64.074 63.200 0.027 0.000 0.900 344 S HN 0.383 nan 8.310 nan 0.000 0.505 345 T N 1.108 115.675 114.554 0.021 0.000 3.007 345 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 345 T C 0.956 175.675 174.700 0.032 0.000 1.107 345 T CA 1.085 63.199 62.100 0.023 0.000 1.118 345 T CB -0.691 68.183 68.868 0.009 0.000 0.889 345 T HN 0.770 nan 8.240 nan 0.000 0.506 346 N N 0.526 119.247 118.700 0.036 0.000 2.279 346 N HA -0.006 4.734 4.740 -0.000 0.000 0.226 346 N C 0.061 175.594 175.510 0.039 0.000 1.126 346 N CA -0.593 52.470 53.050 0.023 0.000 0.846 346 N CB -0.912 37.578 38.487 0.005 0.000 1.050 346 N HN 0.608 nan 8.380 nan 0.000 0.502 347 H N 0.869 119.924 119.070 -0.024 0.000 2.815 347 H HA 0.167 4.723 4.556 -0.000 0.000 0.350 347 H C -0.496 174.816 175.328 -0.027 0.000 1.080 347 H CA 0.649 56.682 56.048 -0.026 0.000 1.433 347 H CB 0.883 30.632 29.762 -0.022 0.000 1.432 347 H HN 0.359 nan 8.280 nan 0.000 0.592 348 T N 0.673 114.844 114.554 -0.638 0.000 2.916 348 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 348 T C 1.121 175.481 174.700 -0.568 0.000 1.055 348 T CA -0.406 61.427 62.100 -0.444 0.000 1.009 348 T CB 1.569 70.293 68.868 -0.240 0.000 1.118 348 T HN 0.593 nan 8.240 nan 0.000 0.497 349 A N 1.305 123.935 122.820 -0.318 0.000 2.032 349 A HA -0.042 4.278 4.320 -0.000 0.000 0.221 349 A C 2.056 179.516 177.584 -0.207 0.000 1.165 349 A CA 1.814 53.698 52.037 -0.255 0.000 0.645 349 A CB -1.057 17.596 19.000 -0.578 0.000 0.807 349 A HN 0.803 nan 8.150 nan 0.000 0.453 350 M N -1.048 118.439 119.600 -0.188 0.000 2.374 350 M HA 0.059 4.539 4.480 -0.000 0.000 0.264 350 M C 1.987 178.193 176.300 -0.157 0.000 1.067 350 M CA 1.193 56.438 55.300 -0.093 0.000 1.103 350 M CB -0.702 31.899 32.600 0.001 0.000 1.402 350 M HN 0.346 nan 8.290 nan 0.000 0.444 351 M N -0.301 119.164 119.600 -0.225 0.000 2.476 351 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 351 M C 1.029 177.228 176.300 -0.168 0.000 1.079 351 M CA 0.839 56.030 55.300 -0.181 0.000 1.104 351 M CB -0.410 32.093 32.600 -0.161 0.000 1.409 351 M HN 0.164 nan 8.290 nan 0.000 0.467 352 D N 0.813 121.105 120.400 -0.180 0.000 2.263 352 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 352 D C 1.874 177.775 176.300 -0.665 0.000 0.971 352 D CA 1.134 55.023 54.000 -0.185 0.000 0.867 352 D CB 0.075 40.904 40.800 0.049 0.000 0.929 352 D HN 0.365 nan 8.370 nan 0.000 0.492 353 A N 0.278 122.537 122.820 -0.934 0.000 2.119 353 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 353 A C 1.820 179.079 177.584 -0.541 0.000 1.153 353 A CA 1.222 52.547 52.037 -1.187 0.000 0.692 353 A CB -0.453 18.050 19.000 -0.829 0.000 0.799 353 A HN 0.247 nan 8.150 nan 0.000 0.458 354 G N -1.756 106.841 108.800 -0.339 0.000 2.305 354 G HA2 0.128 4.088 3.960 -0.000 0.000 0.287 354 G HA3 0.128 4.088 3.960 -0.000 0.000 0.287 354 G C 0.163 174.956 174.900 -0.178 0.000 1.036 354 G CA 0.645 45.625 45.100 -0.200 0.000 0.887 354 G HN 1.730 nan 8.290 nan 0.000 0.505 355 A N -0.609 122.093 122.820 -0.196 0.000 2.414 355 A HA 0.843 5.163 4.320 -0.000 0.000 0.306 355 A C -0.159 177.339 177.584 -0.143 0.000 1.054 355 A CA -0.142 51.792 52.037 -0.172 0.000 0.724 355 A CB 1.522 20.391 19.000 -0.219 0.000 1.267 355 A HN 0.739 nan 8.150 nan 0.000 0.418 356 K N 2.764 123.082 120.400 -0.137 0.000 2.244 356 K HA 0.706 5.026 4.320 -0.000 0.000 0.260 356 K C -1.518 175.011 176.600 -0.119 0.000 0.951 356 K CA -0.482 55.730 56.287 -0.124 0.000 0.826 356 K CB 0.856 33.264 32.500 -0.152 0.000 1.108 356 K HN 0.680 nan 8.250 nan 0.000 0.433 357 L N 3.796 124.971 121.223 -0.080 0.000 2.307 357 L HA 0.482 4.822 4.340 -0.000 0.000 0.284 357 L C 0.161 176.950 176.870 -0.135 0.000 1.023 357 L CA -0.701 54.095 54.840 -0.072 0.000 0.810 357 L CB 1.737 43.789 42.059 -0.012 0.000 1.231 357 L HN 0.899 nan 8.230 nan 0.000 0.423 358 T N -2.063 112.391 114.554 -0.167 0.000 2.838 358 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 358 T C -0.236 174.249 174.700 -0.357 0.000 1.113 358 T CA -0.472 61.512 62.100 -0.192 0.000 1.008 358 T CB 1.316 70.171 68.868 -0.021 0.000 1.259 358 T HN 0.334 nan 8.240 nan 0.000 0.520 359 Y N -0.032 120.395 120.300 0.212 0.000 2.531 359 Y HA 0.534 5.084 4.550 0.000 0.000 0.249 359 Y C 0.185 176.177 175.900 0.154 0.000 1.168 359 Y CA -0.786 57.461 58.100 0.246 0.000 1.226 359 Y CB 0.177 38.880 38.460 0.406 0.000 1.177 359 Y HN 0.495 nan 8.280 nan 0.000 0.527 360 I N 0.069 120.687 120.570 0.080 0.000 2.569 360 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 360 I C -0.630 175.303 176.117 -0.307 0.000 1.088 360 I CA -1.331 59.769 61.300 -0.333 0.000 1.047 360 I CB 1.594 39.077 38.000 -0.862 0.000 1.237 360 I HN -0.069 nan 8.210 nan 0.000 0.421 361 N N 4.751 123.027 118.700 -0.707 0.000 2.405 361 N HA 0.363 5.103 4.740 -0.000 0.000 0.269 361 N C 1.021 176.030 175.510 -0.835 0.000 1.249 361 N CA -0.144 52.301 53.050 -1.008 0.000 0.974 361 N CB 0.798 38.439 38.487 -1.410 0.000 1.204 361 N HN 0.713 nan 8.380 nan 0.000 0.565 362 A N -0.458 121.585 122.820 -1.296 0.000 2.076 362 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 362 A C 1.402 178.737 177.584 -0.416 0.000 1.160 362 A CA 1.443 52.907 52.037 -0.955 0.000 0.653 362 A CB -0.775 17.677 19.000 -0.914 0.000 0.801 362 A HN 0.651 nan 8.150 nan 0.000 0.455 363 S N -1.451 114.037 115.700 -0.352 0.000 2.583 363 S HA 0.418 4.888 4.470 -0.000 0.000 0.239 363 S C 1.163 175.674 174.600 -0.149 0.000 0.966 363 S CA 0.460 58.541 58.200 -0.199 0.000 0.973 363 S CB 0.081 63.188 63.200 -0.156 0.000 0.794 363 S HN 1.539 nan 8.310 nan 0.000 0.463 364 G N 2.298 110.981 108.800 -0.195 0.000 2.148 364 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 364 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 364 G C -0.047 174.781 174.900 -0.120 0.000 0.981 364 G CA 0.051 45.057 45.100 -0.157 0.000 0.670 364 G HN 0.677 nan 8.290 nan 0.000 0.528 365 H N -0.049 118.890 119.070 -0.219 0.000 2.742 365 H HA 0.435 4.991 4.556 -0.000 0.000 0.302 365 H C -0.217 175.045 175.328 -0.110 0.000 1.069 365 H CA -0.431 55.548 56.048 -0.115 0.000 1.446 365 H CB 0.273 29.988 29.762 -0.079 0.000 1.462 365 H HN 0.188 nan 8.280 nan 0.000 0.499 366 Y N 4.756 124.769 120.300 -0.478 0.000 2.346 366 Y HA -0.039 4.511 4.550 0.000 0.000 0.330 366 Y C 1.740 177.385 175.900 -0.424 0.000 1.178 366 Y CA 0.027 57.872 58.100 -0.425 0.000 1.331 366 Y CB 0.643 38.711 38.460 -0.652 0.000 1.253 366 Y HN 0.660 nan 8.280 nan 0.000 0.529 367 I N 1.002 121.633 120.570 0.102 0.000 2.454 367 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 367 I C 1.103 177.314 176.117 0.156 0.000 1.156 367 I CA 1.669 63.041 61.300 0.121 0.000 1.433 367 I CB -0.180 37.798 38.000 -0.035 0.000 1.082 367 I HN 0.797 nan 8.210 nan 0.000 0.432 368 G N -1.102 107.782 108.800 0.141 0.000 2.435 368 G HA2 0.313 4.273 3.960 -0.000 0.000 0.296 368 G HA3 0.313 4.273 3.960 -0.000 0.000 0.296 368 G C -3.039 171.884 174.900 0.039 0.000 1.240 368 G CA -0.676 44.484 45.100 0.100 0.000 0.872 368 G HN -0.160 nan 8.290 nan 0.000 0.480 369 P HA 0.448 nan 4.420 nan 0.000 0.274 369 P C -0.097 177.222 177.300 0.032 0.000 1.246 369 P CA -0.651 62.397 63.100 -0.088 0.000 0.795 369 P CB 0.698 32.320 31.700 -0.130 0.000 1.006 370 L N 1.658 122.955 121.223 0.123 0.000 2.514 370 L HA 0.077 4.417 4.340 -0.000 0.000 0.280 370 L C 0.658 177.612 176.870 0.140 0.000 1.223 370 L CA 0.747 55.525 54.840 -0.103 0.000 0.864 370 L CB -0.339 41.631 42.059 -0.149 0.000 1.118 370 L HN 0.349 nan 8.230 nan 0.000 0.494 371 F N 2.205 122.051 119.950 -0.174 0.000 2.549 371 F HA 0.353 4.880 4.527 0.000 0.000 0.275 371 F C 0.339 176.037 175.800 -0.171 0.000 0.990 371 F CA 0.249 58.252 58.000 0.005 0.000 1.274 371 F CB 0.382 39.410 39.000 0.046 0.000 1.064 371 F HN 0.577 nan 8.300 nan 0.000 0.715 372 E N 1.645 121.683 120.200 -0.269 0.000 2.334 372 E HA 0.188 4.538 4.350 -0.000 0.000 0.280 372 E C -1.594 174.852 176.600 -0.256 0.000 0.899 372 E CA -0.675 55.534 56.400 -0.319 0.000 0.813 372 E CB 1.400 30.953 29.700 -0.245 0.000 1.318 372 E HN -0.033 nan 8.360 nan 0.000 0.399 373 K N 3.270 123.538 120.400 -0.220 0.000 2.349 373 K HA 0.100 4.420 4.320 -0.000 0.000 0.288 373 K C -0.774 175.764 176.600 -0.105 0.000 1.058 373 K CA -0.137 56.051 56.287 -0.164 0.000 0.953 373 K CB 0.759 33.183 32.500 -0.127 0.000 0.997 373 K HN 0.336 nan 8.250 nan 0.000 0.477 374 D N 4.296 124.651 120.400 -0.075 0.000 2.317 374 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 374 D C 0.092 176.387 176.300 -0.008 0.000 1.112 374 D CA -0.221 53.764 54.000 -0.025 0.000 0.840 374 D CB 0.972 41.774 40.800 0.002 0.000 1.078 374 D HN 0.448 nan 8.370 nan 0.000 0.486 375 K N 2.560 122.958 120.400 -0.003 0.000 2.167 375 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 375 K C 1.534 178.145 176.600 0.017 0.000 1.052 375 K CA 0.541 56.831 56.287 0.004 0.000 0.956 375 K CB -0.007 32.495 32.500 0.003 0.000 0.735 375 K HN 0.453 nan 8.250 nan 0.000 0.451 376 A N 1.087 123.922 122.820 0.025 0.000 1.897 376 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 376 A C 0.612 178.218 177.584 0.035 0.000 1.181 376 A CA 1.185 53.241 52.037 0.031 0.000 0.620 376 A CB 0.042 19.065 19.000 0.038 0.000 0.821 376 A HN 0.213 nan 8.150 nan 0.000 0.443 377 D N -2.182 118.242 120.400 0.040 0.000 2.855 377 D HA 0.462 5.102 4.640 -0.000 0.000 0.241 377 D C 0.018 176.352 176.300 0.057 0.000 1.277 377 D CA -0.223 53.807 54.000 0.051 0.000 0.918 377 D CB 1.762 42.597 40.800 0.060 0.000 1.462 377 D HN -0.062 nan 8.370 nan 0.000 0.559 378 S N 1.010 116.747 115.700 0.063 0.000 2.528 378 S HA -0.060 4.410 4.470 -0.000 0.000 0.219 378 S C 1.764 176.444 174.600 0.134 0.000 0.985 378 S CA 0.811 59.055 58.200 0.073 0.000 0.914 378 S CB 0.088 63.324 63.200 0.058 0.000 0.776 378 S HN 0.719 nan 8.310 nan 0.000 0.526 379 T N -0.802 113.837 114.554 0.140 0.000 3.215 379 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 379 T C 0.424 175.255 174.700 0.218 0.000 1.149 379 T CA 0.582 62.799 62.100 0.195 0.000 1.042 379 T CB -0.172 68.782 68.868 0.144 0.000 0.966 379 T HN 0.010 nan 8.240 nan 0.000 0.534 380 D N 0.731 121.233 120.400 0.171 0.000 2.398 380 D HA 0.214 4.854 4.640 -0.000 0.000 0.210 380 D C 0.113 176.482 176.300 0.115 0.000 1.094 380 D CA -0.251 53.847 54.000 0.164 0.000 0.839 380 D CB -0.117 40.748 40.800 0.108 0.000 0.963 380 D HN 0.280 nan 8.370 nan 0.000 0.506 381 N N 0.709 119.456 118.700 0.079 0.000 2.292 381 N HA -0.019 4.721 4.740 -0.000 0.000 0.242 381 N C 0.003 175.294 175.510 -0.364 0.000 1.243 381 N CA 0.589 53.553 53.050 -0.143 0.000 0.851 381 N CB 0.602 38.971 38.487 -0.196 0.000 1.093 381 N HN 0.147 nan 8.380 nan 0.000 0.450 382 I N 2.163 122.335 120.570 -0.664 0.000 2.392 382 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 382 I C -0.625 174.922 176.117 -0.950 0.000 0.985 382 I CA -0.642 59.983 61.300 -1.125 0.000 1.221 382 I CB 0.689 38.223 38.000 -0.777 0.000 1.366 382 I HN 0.316 nan 8.210 nan 0.000 0.467 383 Y N 4.886 124.785 120.300 -0.667 0.000 2.446 383 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 383 Y C -0.126 175.842 175.900 0.114 0.000 0.984 383 Y CA -0.906 57.146 58.100 -0.079 0.000 1.058 383 Y CB 1.410 39.902 38.460 0.052 0.000 1.220 383 Y HN 0.451 nan 8.280 nan 0.000 0.455 384 Y N -0.076 120.451 120.300 0.378 0.000 2.545 384 Y HA 0.703 5.253 4.550 -0.000 0.000 0.324 384 Y C -1.434 174.772 175.900 0.510 0.000 1.220 384 Y CA -2.040 56.329 58.100 0.448 0.000 1.290 384 Y CB 1.086 39.926 38.460 0.633 0.000 1.355 384 Y HN 0.545 nan 8.280 nan 0.000 0.516 385 Y N 2.358 122.993 120.300 0.558 0.000 2.359 385 Y HA 0.424 4.974 4.550 -0.000 0.000 0.336 385 Y C -2.669 173.331 175.900 0.166 0.000 1.098 385 Y CA -3.135 55.138 58.100 0.288 0.000 1.272 385 Y CB 1.815 40.410 38.460 0.224 0.000 1.112 385 Y HN 0.384 nan 8.280 nan 0.000 0.481 386 P HA -0.165 nan 4.420 nan 0.000 0.218 386 P C 1.163 177.798 177.300 -1.109 0.000 1.148 386 P CA 1.581 64.272 63.100 -0.681 0.000 0.822 386 P CB 0.328 31.806 31.700 -0.369 0.000 0.784 387 K N -0.164 119.249 120.400 -1.644 0.000 2.515 387 K HA -0.030 4.290 4.320 -0.000 0.000 0.196 387 K C 1.978 177.916 176.600 -1.104 0.000 1.038 387 K CA 0.914 55.989 56.287 -2.020 0.000 0.967 387 K CB -0.788 30.683 32.500 -1.714 0.000 0.780 387 K HN 0.071 nan 8.250 nan 0.000 0.483 388 G N 1.215 109.559 108.800 -0.760 0.000 2.422 388 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 388 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 388 G C 1.357 175.851 174.900 -0.678 0.000 1.140 388 G CA 0.433 45.367 45.100 -0.275 0.000 0.775 388 G HN 0.355 nan 8.290 nan 0.000 0.545 389 I N -1.020 119.079 120.570 -0.785 0.000 2.493 389 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 389 I C 2.324 178.239 176.117 -0.337 0.000 1.160 389 I CA 0.794 61.699 61.300 -0.657 0.000 1.445 389 I CB 0.032 37.872 38.000 -0.266 0.000 1.086 389 I HN 0.297 nan 8.210 nan 0.000 0.433 390 Y N 0.706 120.755 120.300 -0.418 0.000 2.184 390 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 390 Y C 2.617 178.299 175.900 -0.365 0.000 1.129 390 Y CA 1.924 59.859 58.100 -0.276 0.000 1.144 390 Y CB -0.276 38.060 38.460 -0.206 0.000 0.995 390 Y HN 0.107 nan 8.280 nan 0.000 0.513 391 S N -0.677 114.806 115.700 -0.361 0.000 2.371 391 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 391 S C 2.133 176.188 174.600 -0.908 0.000 1.029 391 S CA 1.256 59.002 58.200 -0.757 0.000 0.978 391 S CB -0.674 61.660 63.200 -1.443 0.000 0.833 391 S HN 0.297 nan 8.310 nan 0.000 0.466 392 V N 2.584 122.090 119.914 -0.681 0.000 2.261 392 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 392 V C 2.480 178.632 176.094 0.098 0.000 1.047 392 V CA 1.529 63.737 62.300 -0.153 0.000 1.015 392 V CB -0.636 31.159 31.823 -0.046 0.000 0.642 392 V HN 0.422 nan 8.190 nan 0.000 0.446 393 M N 0.004 119.556 119.600 -0.080 0.000 2.080 393 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 393 M C 2.108 178.411 176.300 0.005 0.000 1.068 393 M CA 2.292 57.582 55.300 -0.016 0.000 1.109 393 M CB -1.541 30.992 32.600 -0.113 0.000 1.342 393 M HN 0.533 nan 8.290 nan 0.000 0.405 394 D N -0.795 119.506 120.400 -0.165 0.000 2.123 394 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 394 D C 2.005 178.326 176.300 0.035 0.000 0.992 394 D CA 1.201 55.121 54.000 -0.134 0.000 0.833 394 D CB -0.152 40.499 40.800 -0.248 0.000 0.954 394 D HN 0.349 nan 8.370 nan 0.000 0.455 395 Y N -0.341 119.918 120.300 -0.069 0.000 2.097 395 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 395 Y C 1.805 177.739 175.900 0.055 0.000 1.152 395 Y CA 1.684 59.806 58.100 0.036 0.000 1.136 395 Y CB -0.540 38.019 38.460 0.166 0.000 0.975 395 Y HN 0.002 nan 8.280 nan 0.000 0.498 396 F N 0.705 120.811 119.950 0.260 0.000 2.126 396 F HA -0.208 4.319 4.527 0.000 0.000 0.299 396 F C 2.551 178.400 175.800 0.082 0.000 1.096 396 F CA 2.160 60.310 58.000 0.249 0.000 1.255 396 F CB -0.623 38.529 39.000 0.253 0.000 0.997 396 F HN 0.015 nan 8.300 nan 0.000 0.479 397 K N 0.264 120.773 120.400 0.181 0.000 2.009 397 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 397 K C 1.886 178.451 176.600 -0.059 0.000 1.049 397 K CA 1.964 58.292 56.287 0.069 0.000 0.929 397 K CB -0.145 32.375 32.500 0.034 0.000 0.714 397 K HN 0.129 nan 8.250 nan 0.000 0.440 398 N N 0.621 119.242 118.700 -0.132 0.000 2.171 398 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 398 N C 1.622 176.881 175.510 -0.420 0.000 1.021 398 N CA 1.273 54.191 53.050 -0.221 0.000 0.854 398 N CB -0.095 38.292 38.487 -0.166 0.000 0.994 398 N HN 0.267 nan 8.380 nan 0.000 0.426 399 K N -0.372 119.641 120.400 -0.645 0.000 2.314 399 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 399 K C -0.053 175.897 176.600 -1.083 0.000 1.045 399 K CA 0.702 56.389 56.287 -1.000 0.000 0.988 399 K CB 0.177 31.729 32.500 -1.581 0.000 0.783 399 K HN 0.054 nan 8.250 nan 0.000 0.484 400 Y N -0.124 119.937 120.300 -0.398 0.000 2.669 400 Y HA 0.233 4.783 4.550 -0.000 0.000 0.302 400 Y C -1.155 174.775 175.900 0.049 0.000 1.000 400 Y CA -1.177 56.819 58.100 -0.173 0.000 1.222 400 Y CB -0.138 38.272 38.460 -0.084 0.000 1.209 400 Y HN 0.039 nan 8.280 nan 0.000 0.571 401 Y N -1.021 119.349 120.300 0.117 0.000 3.689 401 Y HA -0.358 4.192 4.550 -0.000 0.000 0.221 401 Y C 0.742 176.731 175.900 0.149 0.000 1.247 401 Y CA 0.430 58.603 58.100 0.122 0.000 1.671 401 Y CB -2.324 36.222 38.460 0.144 0.000 1.521 401 Y HN 0.531 nan 8.280 nan 0.000 0.632 402 N N -0.864 117.935 118.700 0.165 0.000 2.667 402 N HA -0.135 4.605 4.740 -0.000 0.000 0.263 402 N C -2.434 173.210 175.510 0.224 0.000 1.038 402 N CA 0.671 53.819 53.050 0.163 0.000 0.749 402 N CB 0.197 38.751 38.487 0.112 0.000 0.892 402 N HN 0.468 nan 8.380 nan 0.000 0.546 403 P HA 0.179 nan 4.420 nan 0.000 0.276 403 P C -0.157 177.290 177.300 0.245 0.000 1.244 403 P CA -0.711 62.590 63.100 0.334 0.000 0.801 403 P CB 0.777 32.708 31.700 0.385 0.000 1.006 404 L N 2.641 124.025 121.223 0.269 0.000 2.360 404 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 404 L C -0.542 176.437 176.870 0.182 0.000 1.121 404 L CA 0.165 55.116 54.840 0.185 0.000 0.845 404 L CB -0.623 41.588 42.059 0.254 0.000 1.143 404 L HN 0.218 nan 8.230 nan 0.000 0.452 405 I N 5.462 126.012 120.570 -0.032 0.000 2.545 405 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 405 I C -1.257 174.669 176.117 -0.318 0.000 1.040 405 I CA -0.566 60.709 61.300 -0.043 0.000 1.068 405 I CB 1.766 39.743 38.000 -0.039 0.000 1.251 405 I HN 0.497 nan 8.210 nan 0.000 0.424 406 Y N 4.308 124.594 120.300 -0.024 0.000 2.350 406 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 406 Y C -0.125 175.683 175.900 -0.153 0.000 0.961 406 Y CA -0.970 57.023 58.100 -0.178 0.000 1.100 406 Y CB 1.923 40.193 38.460 -0.316 0.000 1.179 406 Y HN 0.122 nan 8.280 nan 0.000 0.454 407 V N 3.527 123.428 119.914 -0.022 0.000 2.397 407 V HA 0.005 4.125 4.120 -0.000 0.000 0.262 407 V C 0.794 176.777 176.094 -0.185 0.000 1.047 407 V CA 0.574 62.842 62.300 -0.053 0.000 1.003 407 V CB 0.070 31.938 31.823 0.075 0.000 1.037 407 V HN 1.045 nan 8.190 nan 0.000 0.480 408 T N 1.098 115.552 114.554 -0.166 0.000 3.081 408 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 408 T C 0.378 174.972 174.700 -0.177 0.000 1.100 408 T CA 0.025 62.002 62.100 -0.204 0.000 1.038 408 T CB 0.325 69.116 68.868 -0.129 0.000 0.962 408 T HN 0.636 nan 8.240 nan 0.000 0.516 409 E N 0.793 120.861 120.200 -0.221 0.000 2.354 409 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 409 E C -1.626 174.732 176.600 -0.403 0.000 0.938 409 E CA -0.721 55.548 56.400 -0.217 0.000 0.777 409 E CB 1.817 31.355 29.700 -0.269 0.000 1.222 409 E HN 0.237 nan 8.360 nan 0.000 0.423 410 N N 2.073 120.598 118.700 -0.292 0.000 2.718 410 N HA 0.466 5.206 4.740 -0.000 0.000 0.260 410 N C -1.435 174.163 175.510 0.147 0.000 1.089 410 N CA -0.189 52.724 53.050 -0.229 0.000 1.021 410 N CB 1.801 40.278 38.487 -0.017 0.000 1.618 410 N HN 0.626 nan 8.380 nan 0.000 0.554 411 G N 1.883 110.885 108.800 0.336 0.000 2.495 411 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 411 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 411 G C -2.042 172.927 174.900 0.116 0.000 1.397 411 G CA -0.567 44.766 45.100 0.387 0.000 0.790 411 G HN 0.520 nan 8.290 nan 0.000 0.486 412 I N 0.425 120.911 120.570 -0.141 0.000 2.752 412 I HA 0.603 4.773 4.170 -0.000 0.000 0.295 412 I C 0.061 175.673 176.117 -0.842 0.000 1.219 412 I CA -0.737 60.161 61.300 -0.669 0.000 1.030 412 I CB 2.244 39.671 38.000 -0.956 0.000 1.259 412 I HN 0.854 nan 8.210 nan 0.000 0.423 413 S N 3.978 118.853 115.700 -1.375 0.000 2.687 413 S HA 0.820 5.290 4.470 -0.000 0.000 0.283 413 S C -0.306 173.907 174.600 -0.646 0.000 1.170 413 S CA -0.150 57.284 58.200 -1.278 0.000 1.008 413 S CB 1.741 64.012 63.200 -1.548 0.000 1.026 413 S HN 0.725 nan 8.310 nan 0.000 0.541 414 T N -1.476 112.837 114.554 -0.402 0.000 2.916 414 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 414 T C -3.360 171.250 174.700 -0.151 0.000 1.055 414 T CA -2.278 59.685 62.100 -0.229 0.000 1.009 414 T CB 1.046 69.835 68.868 -0.133 0.000 1.118 414 T HN 0.423 nan 8.240 nan 0.000 0.497 415 P HA 0.225 nan 4.420 nan 0.000 0.268 415 P C 1.134 178.443 177.300 0.015 0.000 1.204 415 P CA -0.118 62.953 63.100 -0.049 0.000 0.768 415 P CB 0.274 31.952 31.700 -0.038 0.000 0.842 416 G N 2.248 111.079 108.800 0.051 0.000 2.509 416 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 416 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 416 G C 1.071 176.040 174.900 0.116 0.000 1.124 416 G CA 0.271 45.447 45.100 0.127 0.000 0.776 416 G HN 0.359 nan 8.290 nan 0.000 0.547 417 D N 0.872 121.314 120.400 0.069 0.000 2.133 417 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 417 D C 1.345 177.678 176.300 0.054 0.000 0.997 417 D CA 0.549 54.582 54.000 0.056 0.000 0.840 417 D CB -0.091 40.727 40.800 0.030 0.000 0.947 417 D HN 0.441 nan 8.370 nan 0.000 0.452 418 E N 1.160 121.388 120.200 0.046 0.000 2.467 418 E HA -0.005 4.345 4.350 -0.000 0.000 0.264 418 E C 0.533 177.165 176.600 0.054 0.000 1.020 418 E CA -0.218 56.205 56.400 0.037 0.000 0.945 418 E CB 0.349 30.063 29.700 0.025 0.000 0.942 418 E HN 0.308 nan 8.360 nan 0.000 0.449 419 N N 1.621 120.336 118.700 0.026 0.000 2.374 419 N HA 0.009 4.749 4.740 -0.000 0.000 0.284 419 N C 0.748 176.236 175.510 -0.036 0.000 1.280 419 N CA -0.314 52.747 53.050 0.018 0.000 0.963 419 N CB 0.432 38.918 38.487 -0.001 0.000 1.141 419 N HN 0.360 nan 8.380 nan 0.000 0.565 420 R N -0.762 119.681 120.500 -0.094 0.000 2.081 420 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 420 R C 0.897 177.013 176.300 -0.306 0.000 1.131 420 R CA 1.447 57.353 56.100 -0.324 0.000 0.960 420 R CB -0.351 29.755 30.300 -0.324 0.000 0.856 420 R HN 0.557 nan 8.270 nan 0.000 0.436 421 N N 0.700 119.299 118.700 -0.168 0.000 2.142 421 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 421 N C 1.720 177.167 175.510 -0.105 0.000 1.023 421 N CA 1.345 54.318 53.050 -0.129 0.000 0.852 421 N CB -0.164 38.280 38.487 -0.072 0.000 0.998 421 N HN 0.363 nan 8.380 nan 0.000 0.424 422 Q N -0.277 119.479 119.800 -0.073 0.000 2.119 422 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 422 Q C 1.842 177.806 176.000 -0.059 0.000 0.972 422 Q CA 1.159 56.937 55.803 -0.042 0.000 0.847 422 Q CB -0.006 28.723 28.738 -0.015 0.000 0.903 422 Q HN 0.242 nan 8.270 nan 0.000 0.433 423 S N 0.281 115.933 115.700 -0.079 0.000 2.428 423 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 423 S C 1.766 176.304 174.600 -0.103 0.000 1.014 423 S CA 0.789 58.958 58.200 -0.050 0.000 0.957 423 S CB 0.051 63.282 63.200 0.052 0.000 0.784 423 S HN 0.321 nan 8.310 nan 0.000 0.499 424 M N 0.629 120.108 119.600 -0.201 0.000 2.492 424 M HA 0.176 4.656 4.480 -0.000 0.000 0.262 424 M C 0.338 176.533 176.300 -0.175 0.000 1.090 424 M CA 0.858 56.046 55.300 -0.187 0.000 1.110 424 M CB -0.727 31.734 32.600 -0.233 0.000 1.407 424 M HN 0.216 nan 8.290 nan 0.000 0.470 425 L N 2.626 123.741 121.223 -0.179 0.000 2.719 425 L HA 0.103 4.443 4.340 -0.000 0.000 0.236 425 L C -0.216 176.456 176.870 -0.329 0.000 1.285 425 L CA -0.540 54.123 54.840 -0.294 0.000 1.222 425 L CB -0.454 41.552 42.059 -0.090 0.000 1.493 425 L HN 0.136 nan 8.230 nan 0.000 0.415 426 D N -1.124 119.088 120.400 -0.313 0.000 2.631 426 D HA -0.020 4.620 4.640 -0.000 0.000 0.227 426 D C 0.712 176.900 176.300 -0.187 0.000 1.146 426 D CA -0.468 53.424 54.000 -0.179 0.000 1.009 426 D CB 0.237 40.976 40.800 -0.102 0.000 1.057 426 D HN 0.227 nan 8.370 nan 0.000 0.509 427 Y N 0.726 121.038 120.300 0.019 0.000 2.352 427 Y HA -0.157 4.393 4.550 -0.000 0.000 0.292 427 Y C 2.733 178.651 175.900 0.029 0.000 1.136 427 Y CA 1.364 59.476 58.100 0.020 0.000 1.227 427 Y CB -0.556 37.919 38.460 0.026 0.000 0.991 427 Y HN 0.327 nan 8.280 nan 0.000 0.545 428 T N -1.562 113.093 114.554 0.169 0.000 2.881 428 T HA -0.222 4.128 4.350 -0.000 0.000 0.270 428 T C 1.909 176.683 174.700 0.123 0.000 1.068 428 T CA 1.330 63.526 62.100 0.159 0.000 1.131 428 T CB -0.265 68.669 68.868 0.109 0.000 0.871 428 T HN 0.323 nan 8.240 nan 0.000 0.479 429 R N 0.644 121.167 120.500 0.038 0.000 2.090 429 R HA 0.172 4.512 4.340 -0.000 0.000 0.228 429 R C 2.370 178.658 176.300 -0.020 0.000 1.110 429 R CA 0.849 56.957 56.100 0.013 0.000 0.973 429 R CB -0.393 29.893 30.300 -0.023 0.000 0.869 429 R HN 0.440 nan 8.270 nan 0.000 0.440 430 I N 1.067 121.581 120.570 -0.093 0.000 2.226 430 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 430 I C 1.484 177.394 176.117 -0.344 0.000 1.100 430 I CA 1.286 62.350 61.300 -0.393 0.000 1.374 430 I CB -0.228 37.560 38.000 -0.354 0.000 1.057 430 I HN 0.175 nan 8.210 nan 0.000 0.413 431 D N -0.064 120.322 120.400 -0.022 0.000 2.097 431 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 431 D C 1.907 178.232 176.300 0.041 0.000 0.989 431 D CA 1.309 55.398 54.000 0.147 0.000 0.827 431 D CB -0.418 40.663 40.800 0.470 0.000 0.966 431 D HN 0.332 nan 8.370 nan 0.000 0.456 432 Y N 1.313 121.604 120.300 -0.014 0.000 2.070 432 Y HA -0.201 4.349 4.550 -0.000 0.000 0.280 432 Y C 2.193 178.068 175.900 -0.042 0.000 1.148 432 Y CA 1.573 59.590 58.100 -0.139 0.000 1.125 432 Y CB -0.390 37.936 38.460 -0.224 0.000 0.975 432 Y HN -0.089 nan 8.280 nan 0.000 0.492 433 L N -0.344 120.889 121.223 0.017 0.000 2.056 433 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 433 L C 2.904 179.639 176.870 -0.226 0.000 1.078 433 L CA 1.277 56.081 54.840 -0.059 0.000 0.749 433 L CB -1.134 40.918 42.059 -0.012 0.000 0.901 433 L HN 0.574 nan 8.230 nan 0.000 0.433 434 C N -1.245 117.790 119.300 -0.441 0.000 2.440 434 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 434 C C 3.173 178.031 174.990 -0.220 0.000 1.295 434 C CA 0.412 59.228 59.018 -0.336 0.000 1.738 434 C CB -1.210 26.266 27.740 -0.440 0.000 1.987 434 C HN 0.613 nan 8.230 nan 0.000 0.492 435 S N 0.216 115.694 115.700 -0.371 0.000 2.428 435 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 435 S C 1.565 176.008 174.600 -0.262 0.000 1.014 435 S CA 1.494 59.411 58.200 -0.471 0.000 0.957 435 S CB -1.029 61.510 63.200 -1.101 0.000 0.784 435 S HN 0.791 nan 8.310 nan 0.000 0.499 436 H N 1.328 120.261 119.070 -0.228 0.000 2.363 436 H HA 0.286 4.842 4.556 -0.000 0.000 0.301 436 H C 1.977 177.298 175.328 -0.011 0.000 1.074 436 H CA 1.546 57.532 56.048 -0.102 0.000 1.354 436 H CB -0.291 29.364 29.762 -0.177 0.000 1.397 436 H HN 0.245 nan 8.280 nan 0.000 0.516 437 L N -0.670 120.569 121.223 0.026 0.000 2.131 437 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 437 L C 2.581 179.568 176.870 0.196 0.000 1.092 437 L CA 0.884 55.766 54.840 0.069 0.000 0.759 437 L CB -0.336 41.697 42.059 -0.043 0.000 0.903 437 L HN 0.472 nan 8.230 nan 0.000 0.435 438 C N -0.490 118.854 119.300 0.073 0.000 2.440 438 C HA -0.157 4.303 4.460 -0.000 0.000 0.278 438 C C 2.644 177.589 174.990 -0.075 0.000 1.295 438 C CA 0.391 59.394 59.018 -0.024 0.000 1.738 438 C CB -0.804 26.855 27.740 -0.136 0.000 1.987 438 C HN 0.460 nan 8.230 nan 0.000 0.492 439 F N 0.090 120.006 119.950 -0.058 0.000 2.367 439 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 439 F C 1.964 177.796 175.800 0.053 0.000 1.094 439 F CA 0.856 58.842 58.000 -0.024 0.000 1.409 439 F CB -0.480 38.452 39.000 -0.114 0.000 1.064 439 F HN 0.150 nan 8.300 nan 0.000 0.528 440 L N 0.488 121.859 121.223 0.247 0.000 2.056 440 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 440 L C 2.114 179.066 176.870 0.137 0.000 1.078 440 L CA 1.725 56.695 54.840 0.216 0.000 0.749 440 L CB -1.066 41.164 42.059 0.284 0.000 0.901 440 L HN 0.087 nan 8.230 nan 0.000 0.433 441 N N -0.204 118.511 118.700 0.026 0.000 2.104 441 N HA -0.285 4.455 4.740 -0.000 0.000 0.190 441 N C 1.965 177.358 175.510 -0.194 0.000 1.024 441 N CA 1.816 54.634 53.050 -0.387 0.000 0.853 441 N CB -0.201 37.895 38.487 -0.651 0.000 1.008 441 N HN 0.379 nan 8.380 nan 0.000 0.424 442 K N -0.333 120.035 120.400 -0.053 0.000 2.097 442 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 442 K C 1.779 178.453 176.600 0.123 0.000 1.049 442 K CA 0.962 57.267 56.287 0.029 0.000 0.933 442 K CB -0.264 32.265 32.500 0.048 0.000 0.717 442 K HN 0.111 nan 8.250 nan 0.000 0.442 443 V N 1.161 121.144 119.914 0.116 0.000 2.548 443 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 443 V C 1.970 178.009 176.094 -0.091 0.000 1.055 443 V CA 1.263 63.485 62.300 -0.129 0.000 1.065 443 V CB -0.162 31.434 31.823 -0.379 0.000 0.681 443 V HN 0.315 nan 8.190 nan 0.000 0.462 444 I N -0.395 120.151 120.570 -0.039 0.000 2.252 444 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 444 I C 2.513 178.607 176.117 -0.038 0.000 1.102 444 I CA 1.658 62.946 61.300 -0.021 0.000 1.385 444 I CB -0.345 37.653 38.000 -0.004 0.000 1.064 444 I HN 0.242 nan 8.210 nan 0.000 0.414 445 K N 0.465 120.829 120.400 -0.060 0.000 2.062 445 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 445 K C 1.931 178.521 176.600 -0.016 0.000 1.051 445 K CA 1.228 57.486 56.287 -0.049 0.000 0.941 445 K CB -0.061 32.393 32.500 -0.077 0.000 0.719 445 K HN 0.366 nan 8.250 nan 0.000 0.440 446 E N 0.227 120.433 120.200 0.010 0.000 2.250 446 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 446 E C 1.361 177.972 176.600 0.018 0.000 0.986 446 E CA 0.599 57.022 56.400 0.039 0.000 0.849 446 E CB 0.402 30.177 29.700 0.125 0.000 0.797 446 E HN 0.043 nan 8.360 nan 0.000 0.482 447 K N 0.468 120.851 120.400 -0.027 0.000 2.402 447 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 447 K C -0.244 176.335 176.600 -0.035 0.000 1.077 447 K CA 0.178 56.434 56.287 -0.051 0.000 1.051 447 K CB 0.751 33.163 32.500 -0.147 0.000 0.907 447 K HN -0.030 nan 8.250 nan 0.000 0.554 448 D N 1.418 121.804 120.400 -0.023 0.000 2.723 448 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 448 D C -0.332 175.969 176.300 0.002 0.000 1.138 448 D CA 0.524 54.522 54.000 -0.003 0.000 0.676 448 D CB -1.352 39.452 40.800 0.006 0.000 1.069 448 D HN 0.063 nan 8.370 nan 0.000 0.430 449 V N -1.602 118.305 119.914 -0.012 0.000 2.686 449 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 449 V C 1.102 177.217 176.094 0.035 0.000 1.055 449 V CA -0.557 61.748 62.300 0.007 0.000 1.050 449 V CB 1.632 33.453 31.823 -0.002 0.000 0.984 449 V HN 0.271 nan 8.190 nan 0.000 0.482 450 N N 3.358 122.084 118.700 0.043 0.000 3.254 450 N HA 0.169 4.909 4.740 -0.000 0.000 0.308 450 N C -0.529 174.970 175.510 -0.018 0.000 1.281 450 N CA -0.061 53.009 53.050 0.033 0.000 1.212 450 N CB -0.505 38.012 38.487 0.049 0.000 1.478 450 N HN 0.674 nan 8.380 nan 0.000 0.548 451 V N 2.236 122.161 119.914 0.019 0.000 2.406 451 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 451 V C 1.098 177.136 176.094 -0.093 0.000 1.043 451 V CA -0.214 62.071 62.300 -0.025 0.000 0.915 451 V CB 1.429 33.349 31.823 0.162 0.000 0.988 451 V HN 0.341 nan 8.190 nan 0.000 0.466 452 K N 3.031 123.073 120.400 -0.598 0.000 2.413 452 K HA 0.459 4.779 4.320 -0.000 0.000 0.204 452 K C 0.510 176.352 176.600 -1.264 0.000 1.041 452 K CA 0.139 55.937 56.287 -0.815 0.000 1.082 452 K CB 1.337 33.424 32.500 -0.689 0.000 0.871 452 K HN 0.881 nan 8.250 nan 0.000 0.535 453 G N 0.554 108.551 108.800 -1.338 0.000 2.489 453 G HA2 0.296 4.256 3.960 -0.000 0.000 0.291 453 G HA3 0.296 4.256 3.960 -0.000 0.000 0.291 453 G C -2.511 172.132 174.900 -0.429 0.000 1.487 453 G CA -0.627 43.834 45.100 -1.064 0.000 0.795 453 G HN 0.052 nan 8.290 nan 0.000 0.513 454 Y N 0.379 120.460 120.300 -0.364 0.000 2.362 454 Y HA 0.695 5.245 4.550 -0.000 0.000 0.326 454 Y C -1.473 174.435 175.900 0.014 0.000 1.083 454 Y CA -1.031 57.045 58.100 -0.039 0.000 1.073 454 Y CB 1.625 40.217 38.460 0.218 0.000 1.211 454 Y HN 0.499 nan 8.280 nan 0.000 0.433 455 L N 6.629 127.484 121.223 -0.614 0.000 2.345 455 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 455 L C 0.031 176.636 176.870 -0.441 0.000 0.999 455 L CA -1.015 53.602 54.840 -0.370 0.000 0.849 455 L CB 1.598 43.478 42.059 -0.298 0.000 1.220 455 L HN 0.814 nan 8.230 nan 0.000 0.422 456 A N 3.613 126.275 122.820 -0.263 0.000 2.462 456 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 456 A C -0.803 176.815 177.584 0.057 0.000 1.076 456 A CA -0.234 51.725 52.037 -0.129 0.000 0.773 456 A CB 0.460 19.394 19.000 -0.111 0.000 1.010 456 A HN 0.816 nan 8.150 nan 0.000 0.493 457 W N 2.195 123.468 121.300 -0.046 0.000 2.433 457 W HA 0.565 5.225 4.660 0.000 0.000 0.315 457 W C -0.338 176.255 176.519 0.123 0.000 1.087 457 W CA -0.167 57.193 57.345 0.025 0.000 1.205 457 W CB 1.612 31.092 29.460 0.032 0.000 1.288 457 W HN 0.913 nan 8.180 nan 0.000 0.504 458 A N 5.225 127.860 122.820 -0.310 0.000 2.437 458 A HA 0.421 4.741 4.320 -0.000 0.000 0.292 458 A C 0.215 177.611 177.584 -0.314 0.000 1.173 458 A CA -0.690 50.836 52.037 -0.852 0.000 0.785 458 A CB 1.570 19.756 19.000 -1.357 0.000 1.351 458 A HN 0.860 nan 8.150 nan 0.000 0.431 459 L N -0.144 120.928 121.223 -0.251 0.000 1.994 459 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 459 L C 0.977 177.812 176.870 -0.058 0.000 1.071 459 L CA 1.921 56.721 54.840 -0.067 0.000 0.745 459 L CB -0.171 41.887 42.059 -0.001 0.000 0.892 459 L HN 0.865 nan 8.230 nan 0.000 0.431 460 G N -1.753 106.998 108.800 -0.082 0.000 2.725 460 G HA2 0.290 4.250 3.960 -0.000 0.000 0.288 460 G HA3 0.290 4.250 3.960 -0.000 0.000 0.288 460 G C -1.785 173.113 174.900 -0.004 0.000 1.399 460 G CA -0.679 44.398 45.100 -0.039 0.000 0.859 460 G HN -0.019 nan 8.290 nan 0.000 0.479 461 D N 0.910 121.338 120.400 0.048 0.000 2.455 461 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 461 D C 0.282 176.825 176.300 0.404 0.000 1.138 461 D CA 0.578 54.710 54.000 0.220 0.000 0.877 461 D CB 1.185 42.117 40.800 0.220 0.000 1.187 461 D HN 0.538 nan 8.370 nan 0.000 0.451 462 N N 0.174 119.094 118.700 0.367 0.000 3.243 462 N HA 0.114 4.854 4.740 -0.000 0.000 0.280 462 N C -1.419 174.061 175.510 -0.050 0.000 1.545 462 N CA -0.862 52.346 53.050 0.264 0.000 0.854 462 N CB 0.195 38.676 38.487 -0.010 0.000 1.612 462 N HN 0.273 nan 8.380 nan 0.000 0.577 463 Y N 0.594 120.705 120.300 -0.315 0.000 2.465 463 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 463 Y C -0.024 175.536 175.900 -0.566 0.000 1.102 463 Y CA -0.056 57.571 58.100 -0.789 0.000 1.358 463 Y CB 0.532 38.580 38.460 -0.687 0.000 1.213 463 Y HN 0.675 nan 8.280 nan 0.000 0.525 464 E N 5.978 125.360 120.200 -1.363 0.000 2.134 464 E HA 0.269 4.619 4.350 -0.000 0.000 0.278 464 E C -1.431 174.544 176.600 -1.042 0.000 0.959 464 E CA -0.637 55.233 56.400 -0.883 0.000 0.783 464 E CB 0.101 29.619 29.700 -0.304 0.000 1.095 464 E HN 0.469 nan 8.360 nan 0.000 0.399 465 F N 4.658 124.300 119.950 -0.513 0.000 2.580 465 F HA -0.062 4.465 4.527 0.000 0.000 0.398 465 F C 1.271 177.075 175.800 0.006 0.000 1.023 465 F CA 1.589 59.472 58.000 -0.196 0.000 1.188 465 F CB -0.387 38.549 39.000 -0.107 0.000 1.005 465 F HN 0.791 nan 8.300 nan 0.000 0.546 466 N N -0.353 118.596 118.700 0.416 0.000 2.936 466 N HA -0.252 4.488 4.740 -0.000 0.000 0.236 466 N C 0.579 176.187 175.510 0.163 0.000 0.930 466 N CA 1.171 54.431 53.050 0.350 0.000 0.966 466 N CB -0.596 38.089 38.487 0.329 0.000 1.090 466 N HN 0.459 nan 8.380 nan 0.000 0.592 467 K N 0.177 120.571 120.400 -0.009 0.000 2.412 467 K HA 0.306 4.626 4.320 -0.000 0.000 0.202 467 K C 1.485 177.990 176.600 -0.158 0.000 1.102 467 K CA 0.820 57.072 56.287 -0.058 0.000 1.027 467 K CB 0.675 33.142 32.500 -0.056 0.000 0.931 467 K HN 0.362 nan 8.250 nan 0.000 0.557 468 G N 1.886 110.494 108.800 -0.321 0.000 2.574 468 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.286 468 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.286 468 G C 0.090 174.502 174.900 -0.814 0.000 1.212 468 G CA 0.202 45.087 45.100 -0.359 0.000 0.979 468 G HN 0.194 nan 8.290 nan 0.000 0.557 469 F N 1.962 121.812 119.950 -0.166 0.000 2.750 469 F HA 0.368 4.895 4.527 0.000 0.000 0.297 469 F C 2.282 178.027 175.800 -0.091 0.000 1.138 469 F CA 0.750 58.588 58.000 -0.271 0.000 1.346 469 F CB 0.560 39.167 39.000 -0.655 0.000 0.965 469 F HN 0.584 nan 8.300 nan 0.000 0.514 470 T N -2.594 111.966 114.554 0.010 0.000 3.081 470 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 470 T C 0.520 175.235 174.700 0.025 0.000 1.113 470 T CA 0.491 62.618 62.100 0.045 0.000 1.082 470 T CB -0.461 68.427 68.868 0.033 0.000 0.939 470 T HN 0.044 nan 8.240 nan 0.000 0.506 471 V N -1.488 118.428 119.914 0.002 0.000 2.914 471 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 471 V C -1.169 174.947 176.094 0.037 0.000 1.084 471 V CA -1.679 60.602 62.300 -0.031 0.000 0.963 471 V CB 2.135 33.892 31.823 -0.110 0.000 1.025 471 V HN 0.178 nan 8.190 nan 0.000 0.432 472 R N 2.417 122.911 120.500 -0.009 0.000 2.494 472 R HA 0.602 4.942 4.340 -0.000 0.000 0.305 472 R C -0.931 175.363 176.300 -0.009 0.000 0.959 472 R CA -0.411 55.744 56.100 0.092 0.000 0.864 472 R CB 2.056 32.429 30.300 0.123 0.000 1.159 472 R HN 0.841 nan 8.270 nan 0.000 0.446 473 F N -0.060 119.910 119.950 0.033 0.000 2.746 473 F HA 0.236 4.763 4.527 -0.000 0.000 0.313 473 F C 1.560 177.345 175.800 -0.024 0.000 1.095 473 F CA -0.267 57.753 58.000 0.034 0.000 1.224 473 F CB 0.931 40.030 39.000 0.164 0.000 1.060 473 F HN 0.676 nan 8.300 nan 0.000 0.584 474 G N 0.277 109.161 108.800 0.140 0.000 2.594 474 G HA2 0.249 4.209 3.960 -0.000 0.000 0.243 474 G HA3 0.249 4.209 3.960 -0.000 0.000 0.243 474 G C 0.475 175.403 174.900 0.047 0.000 1.229 474 G CA -0.279 44.846 45.100 0.042 0.000 0.843 474 G HN 0.068 nan 8.290 nan 0.000 0.578 475 L N 0.650 121.892 121.223 0.033 0.000 2.446 475 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 475 L C 1.799 178.704 176.870 0.059 0.000 1.116 475 L CA 0.803 55.677 54.840 0.057 0.000 0.844 475 L CB -0.196 41.910 42.059 0.078 0.000 0.970 475 L HN 0.593 nan 8.230 nan 0.000 0.457 476 S N -2.202 113.522 115.700 0.040 0.000 2.503 476 S HA 0.466 4.936 4.470 -0.000 0.000 0.301 476 S C -0.817 173.807 174.600 0.041 0.000 1.087 476 S CA -0.668 57.555 58.200 0.038 0.000 1.042 476 S CB 1.386 64.588 63.200 0.003 0.000 1.043 476 S HN 0.065 nan 8.310 nan 0.000 0.489 477 Y N 2.493 122.744 120.300 -0.080 0.000 2.319 477 Y HA 0.653 5.203 4.550 -0.000 0.000 0.328 477 Y C -0.664 175.118 175.900 -0.197 0.000 1.133 477 Y CA -0.676 57.353 58.100 -0.118 0.000 1.265 477 Y CB 0.579 38.972 38.460 -0.112 0.000 1.218 477 Y HN 0.695 nan 8.280 nan 0.000 0.508 478 I N 5.920 125.796 120.570 -1.158 0.000 2.478 478 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 478 I C -1.013 174.103 176.117 -1.669 0.000 1.042 478 I CA -0.890 59.717 61.300 -1.156 0.000 1.067 478 I CB 1.535 38.969 38.000 -0.944 0.000 1.233 478 I HN 0.563 nan 8.210 nan 0.000 0.431 479 D N 5.531 125.295 120.400 -1.061 0.000 2.338 479 D HA 0.029 4.668 4.640 -0.000 0.000 0.255 479 D C 0.569 176.419 176.300 -0.750 0.000 1.237 479 D CA 0.061 53.648 54.000 -0.687 0.000 0.883 479 D CB 0.728 41.387 40.800 -0.235 0.000 1.087 479 D HN 0.430 nan 8.370 nan 0.000 0.485 480 W N 2.820 124.017 121.300 -0.172 0.000 2.468 480 W HA -0.093 4.567 4.660 -0.000 0.000 0.262 480 W C 1.721 178.155 176.519 -0.140 0.000 1.241 480 W CA -0.213 57.020 57.345 -0.188 0.000 1.232 480 W CB 0.092 29.412 29.460 -0.233 0.000 1.124 480 W HN 0.403 nan 8.180 nan 0.000 0.597 481 N N -0.169 118.520 118.700 -0.018 0.000 2.422 481 N HA -0.044 4.696 4.740 -0.000 0.000 0.181 481 N C -0.149 175.341 175.510 -0.033 0.000 1.080 481 N CA 0.844 53.892 53.050 -0.002 0.000 0.893 481 N CB -0.005 38.484 38.487 0.002 0.000 0.973 481 N HN 0.041 nan 8.380 nan 0.000 0.456 482 N N 0.132 118.777 118.700 -0.091 0.000 2.875 482 N HA -0.015 4.725 4.740 -0.000 0.000 0.253 482 N C 0.096 175.497 175.510 -0.182 0.000 1.296 482 N CA -0.215 52.775 53.050 -0.099 0.000 0.816 482 N CB 0.665 39.099 38.487 -0.089 0.000 1.504 482 N HN -0.175 nan 8.380 nan 0.000 0.582 483 V N 0.891 120.722 119.914 -0.139 0.000 3.573 483 V HA 0.114 4.234 4.120 -0.000 0.000 0.270 483 V C 1.491 177.413 176.094 -0.288 0.000 1.221 483 V CA 1.269 63.454 62.300 -0.191 0.000 1.163 483 V CB -0.832 30.996 31.823 0.008 0.000 0.847 483 V HN 0.487 nan 8.190 nan 0.000 0.468 484 T N 0.925 115.222 114.554 -0.429 0.000 2.607 484 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 484 T C 0.626 175.017 174.700 -0.515 0.000 1.049 484 T CA 1.918 63.548 62.100 -0.784 0.000 1.162 484 T CB -0.448 68.065 68.868 -0.592 0.000 0.863 484 T HN 0.573 nan 8.240 nan 0.000 0.424 485 D N 1.510 121.713 120.400 -0.327 0.000 2.350 485 D HA 0.370 5.010 4.640 -0.000 0.000 0.249 485 D C -0.020 176.161 176.300 -0.198 0.000 1.119 485 D CA 0.048 53.911 54.000 -0.228 0.000 0.886 485 D CB 0.642 41.347 40.800 -0.158 0.000 1.195 485 D HN 0.031 nan 8.370 nan 0.000 0.437 486 R N 1.998 122.408 120.500 -0.149 0.000 2.275 486 R HA 0.311 4.651 4.340 -0.000 0.000 0.326 486 R C -0.963 175.301 176.300 -0.060 0.000 0.973 486 R CA -0.575 55.459 56.100 -0.110 0.000 0.854 486 R CB 0.856 31.099 30.300 -0.095 0.000 1.156 486 R HN 0.205 nan 8.270 nan 0.000 0.487 487 D N 3.352 123.746 120.400 -0.009 0.000 2.280 487 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 487 D C 0.176 176.496 176.300 0.032 0.000 1.082 487 D CA -0.449 53.559 54.000 0.013 0.000 0.834 487 D CB 1.569 42.388 40.800 0.033 0.000 1.100 487 D HN 0.252 nan 8.370 nan 0.000 0.486 488 L N 2.585 123.815 121.223 0.012 0.000 2.584 488 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 488 L C 1.274 178.156 176.870 0.020 0.000 1.195 488 L CA 0.558 55.413 54.840 0.026 0.000 0.920 488 L CB 0.135 42.207 42.059 0.022 0.000 1.173 488 L HN 0.134 nan 8.230 nan 0.000 0.489 489 K N 3.337 123.756 120.400 0.030 0.000 2.318 489 K HA 0.168 4.488 4.320 -0.000 0.000 0.243 489 K C 0.943 177.538 176.600 -0.007 0.000 1.047 489 K CA -0.954 55.328 56.287 -0.008 0.000 0.937 489 K CB 0.648 33.147 32.500 -0.002 0.000 1.225 489 K HN 0.311 nan 8.250 nan 0.000 0.506 490 K N 0.891 121.249 120.400 -0.071 0.000 2.103 490 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 490 K C 2.201 178.844 176.600 0.071 0.000 1.048 490 K CA 2.006 58.255 56.287 -0.064 0.000 0.930 490 K CB -0.527 31.785 32.500 -0.314 0.000 0.716 490 K HN 0.713 nan 8.250 nan 0.000 0.444 491 S N -0.276 115.461 115.700 0.061 0.000 2.382 491 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 491 S C 2.250 177.026 174.600 0.293 0.000 1.027 491 S CA 1.275 59.592 58.200 0.196 0.000 0.991 491 S CB -0.747 62.514 63.200 0.102 0.000 0.823 491 S HN 0.323 nan 8.310 nan 0.000 0.469 492 G N 1.062 109.970 108.800 0.180 0.000 2.408 492 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 492 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 492 G C 1.530 176.527 174.900 0.163 0.000 1.150 492 G CA 0.635 45.844 45.100 0.183 0.000 0.776 492 G HN 0.609 nan 8.290 nan 0.000 0.542 493 Q N -1.224 118.654 119.800 0.130 0.000 2.172 493 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 493 Q C 2.107 178.165 176.000 0.097 0.000 0.964 493 Q CA 1.040 56.897 55.803 0.090 0.000 0.855 493 Q CB -0.201 28.582 28.738 0.075 0.000 0.918 493 Q HN 0.679 nan 8.270 nan 0.000 0.444 494 W N 0.176 121.538 121.300 0.103 0.000 2.355 494 W HA -0.270 4.390 4.660 -0.000 0.000 0.309 494 W C 1.906 178.554 176.519 0.215 0.000 1.206 494 W CA 1.350 58.778 57.345 0.138 0.000 1.284 494 W CB -0.534 29.000 29.460 0.122 0.000 1.145 494 W HN 0.138 nan 8.180 nan 0.000 0.502 495 Y N 1.638 121.718 120.300 -0.366 0.000 2.224 495 Y HA -0.273 4.277 4.550 -0.000 0.000 0.289 495 Y C 2.750 178.436 175.900 -0.357 0.000 1.146 495 Y CA 2.483 60.244 58.100 -0.565 0.000 1.182 495 Y CB -1.205 37.204 38.460 -0.085 0.000 0.983 495 Y HN 0.260 nan 8.280 nan 0.000 0.524 496 Q N -0.983 118.722 119.800 -0.159 0.000 2.061 496 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 496 Q C 1.926 177.790 176.000 -0.227 0.000 0.984 496 Q CA 2.458 58.150 55.803 -0.186 0.000 0.846 496 Q CB -0.225 28.465 28.738 -0.080 0.000 0.902 496 Q HN 0.398 nan 8.270 nan 0.000 0.421 497 T N 0.522 114.940 114.554 -0.225 0.000 2.915 497 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 497 T C 1.168 175.697 174.700 -0.284 0.000 1.071 497 T CA 1.000 62.976 62.100 -0.207 0.000 1.132 497 T CB -0.309 68.481 68.868 -0.130 0.000 0.878 497 T HN 0.372 nan 8.240 nan 0.000 0.479 498 F N 1.570 121.145 119.950 -0.625 0.000 2.113 498 F HA 0.025 4.552 4.527 -0.000 0.000 0.297 498 F C 1.837 177.315 175.800 -0.536 0.000 1.103 498 F CA 1.090 58.713 58.000 -0.628 0.000 1.248 498 F CB -0.308 38.096 39.000 -0.993 0.000 0.999 498 F HN 0.078 nan 8.300 nan 0.000 0.475 499 I N -0.583 119.695 120.570 -0.487 0.000 2.252 499 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 499 I C 0.480 176.396 176.117 -0.335 0.000 1.102 499 I CA 1.032 62.046 61.300 -0.477 0.000 1.385 499 I CB -0.443 37.323 38.000 -0.390 0.000 1.064 499 I HN -0.017 nan 8.210 nan 0.000 0.414 500 S N 2.171 117.709 115.700 -0.269 0.000 2.269 500 S HA 0.344 4.814 4.470 -0.000 0.000 0.194 500 S C -2.138 172.358 174.600 -0.174 0.000 1.547 500 S CA -1.080 57.009 58.200 -0.185 0.000 1.186 500 S CB 0.690 63.813 63.200 -0.129 0.000 1.069 500 S HN 0.074 nan 8.310 nan 0.000 0.473 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.009 63.100 -0.152 0.000 0.800 501 P CB 0.000 31.595 31.700 -0.174 0.000 0.726