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 1e70_1_M DATA FIRST_RESID 3 DATA SEQUENCE EITcQENLPF TcGNTDALNS SSFSSDFIFG VASSAYQIEG TIGRGLNIWD DATA SEQUENCE GFTHRYPNKS GPDHGNGDTT CDSFSYWQKD IDVLDELNAT GYRFSIAWSR DATA SEQUENCE IIPRGKRSRG VNEKGIDYYH GLISGLIKKG ITPFVTLFHW DLPQTLQDEY DATA SEQUENCE EGFLDPQIID DFKDYADLCF EEFGDSVKYW LTINQLYSVP TRGYGSALDA DATA SEQUENCE PGRcSPTVDP ScYAGNSSTE PYIVAHHQLL AHAKVVDLYR KNYTHQGGKI DATA SEQUENCE GPTMITRWFL PYNDTDRHSI AATERMKEFF LGWFMGPLTN GTYPQIMIDT DATA SEQUENCE VGERLPSFSP EESNLVKGSY DFLGLNYYFT QYAQPSPNPV NSTNHTAMMD DATA SEQUENCE AGAKLTYINA SGHYIGPLFE KDKADSTDNI YYYPKGIYSV MDYFKNKYYN DATA SEQUENCE PLIYVTENGI STPGDENRNQ SMLDYTRIDY LcSHLcFLNK VIKEKDVNVK DATA SEQUENCE GYLAWALGDN YEFNKGFTVR FGLSYIDWNN VTDRDLKKSG QWYQSFISP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.572 176.600 -0.046 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 4 I N 2.675 123.210 120.570 -0.058 0.000 2.331 4 I HA 0.303 4.473 4.170 0.000 0.000 0.292 4 I C 0.137 176.184 176.117 -0.117 0.000 0.998 4 I CA -0.261 60.984 61.300 -0.091 0.000 1.267 4 I CB 1.778 39.713 38.000 -0.108 0.000 1.386 4 I HN 0.249 nan 8.210 nan 0.000 0.476 5 T N 5.070 119.547 114.554 -0.129 0.000 2.779 5 T HA 0.430 4.780 4.350 0.000 0.000 0.280 5 T C -0.646 173.915 174.700 -0.233 0.000 0.987 5 T CA -0.342 61.669 62.100 -0.149 0.000 0.966 5 T CB 0.950 69.767 68.868 -0.085 0.000 0.933 5 T HN 0.523 nan 8.240 nan 0.000 0.442 6 c N 3.020 121.385 118.600 -0.391 0.000 2.561 6 c HA 0.527 5.097 4.570 0.000 0.000 0.319 6 c C 0.273 174.194 174.090 -0.281 0.000 1.198 6 c CA -1.074 54.923 56.329 -0.553 0.000 1.665 6 c CB 1.442 43.074 42.510 -1.464 0.000 2.258 6 c HN 0.856 nan 8.230 nan 0.000 0.493 7 Q N 0.754 120.533 119.800 -0.034 0.000 2.299 7 Q HA 0.241 4.581 4.340 0.000 0.000 0.246 7 Q C 0.485 176.749 176.000 0.441 0.000 0.935 7 Q CA 0.065 55.998 55.803 0.217 0.000 0.887 7 Q CB 1.250 30.213 28.738 0.375 0.000 1.223 7 Q HN 0.681 nan 8.270 nan 0.000 0.439 8 E N 0.405 120.837 120.200 0.387 0.000 2.465 8 E HA 0.125 4.475 4.350 0.000 0.000 0.209 8 E C -0.352 176.445 176.600 0.328 0.000 0.951 8 E CA 0.134 56.755 56.400 0.369 0.000 0.997 8 E CB 0.678 30.509 29.700 0.217 0.000 1.025 8 E HN 0.464 nan 8.360 nan 0.000 0.500 9 N N 0.804 119.582 118.700 0.129 0.000 2.262 9 N HA 0.318 5.058 4.740 0.000 0.000 0.295 9 N C -0.672 174.466 175.510 -0.622 0.000 1.161 9 N CA -0.532 52.446 53.050 -0.120 0.000 0.767 9 N CB 2.136 40.611 38.487 -0.020 0.000 1.499 9 N HN -0.090 nan 8.380 nan 0.000 0.476 10 L N 1.737 122.609 121.223 -0.586 0.000 2.461 10 L HA 0.250 4.590 4.340 0.000 0.000 0.272 10 L C -1.577 175.070 176.870 -0.373 0.000 1.197 10 L CA -1.067 53.370 54.840 -0.671 0.000 0.836 10 L CB -0.140 41.736 42.059 -0.304 0.000 1.105 10 L HN 0.334 nan 8.230 nan 0.000 0.477 11 P HA 0.388 nan 4.420 nan 0.000 0.287 11 P C -1.150 175.912 177.300 -0.397 0.000 1.270 11 P CA -0.447 62.456 63.100 -0.328 0.000 0.844 11 P CB 0.940 32.559 31.700 -0.134 0.000 1.068 12 F N -0.101 119.868 119.950 0.031 0.000 2.403 12 F HA 0.394 4.921 4.527 0.000 0.000 0.326 12 F C 1.672 177.477 175.800 0.009 0.000 1.081 12 F CA -0.198 57.817 58.000 0.026 0.000 1.041 12 F CB 1.248 40.271 39.000 0.039 0.000 1.234 12 F HN 0.326 nan 8.300 nan 0.000 0.503 13 T N -4.147 110.540 114.554 0.222 0.000 3.170 13 T HA 0.090 4.440 4.350 0.000 0.000 0.288 13 T C 0.856 175.626 174.700 0.117 0.000 0.992 13 T CA -0.017 62.157 62.100 0.124 0.000 0.909 13 T CB -1.126 67.789 68.868 0.077 0.000 1.133 13 T HN 0.732 nan 8.240 nan 0.000 0.530 14 c N 0.352 119.026 118.600 0.124 0.000 2.576 14 c HA 0.574 5.144 4.570 0.000 0.000 0.267 14 c C 2.528 176.699 174.090 0.135 0.000 1.364 14 c CA -0.216 56.177 56.329 0.107 0.000 1.723 14 c CB -1.690 40.851 42.510 0.052 0.000 1.778 14 c HN 0.568 nan 8.230 nan 0.000 0.572 15 G N 0.860 109.698 108.800 0.064 0.000 2.744 15 G HA2 -0.075 3.885 3.960 0.000 0.000 0.211 15 G HA3 -0.075 3.885 3.960 0.000 0.000 0.211 15 G C 0.611 175.681 174.900 0.285 0.000 1.143 15 G CA 0.047 45.154 45.100 0.012 0.000 0.788 15 G HN 0.563 nan 8.290 nan 0.000 0.534 16 N N 1.434 120.272 118.700 0.231 0.000 2.415 16 N HA 0.052 4.792 4.740 0.000 0.000 0.246 16 N C 1.725 177.372 175.510 0.230 0.000 1.078 16 N CA 0.377 53.550 53.050 0.204 0.000 0.942 16 N CB 1.113 39.675 38.487 0.125 0.000 1.140 16 N HN 0.103 nan 8.380 nan 0.000 0.501 17 T N -0.160 114.535 114.554 0.234 0.000 3.098 17 T HA -0.064 4.286 4.350 0.000 0.000 0.266 17 T C 0.814 175.552 174.700 0.063 0.000 1.145 17 T CA 0.683 62.877 62.100 0.157 0.000 1.092 17 T CB 0.120 69.036 68.868 0.079 0.000 0.908 17 T HN 0.279 nan 8.240 nan 0.000 0.526 18 D N 1.847 122.286 120.400 0.065 0.000 2.178 18 D HA 0.089 4.729 4.640 0.000 0.000 0.202 18 D C 2.222 178.540 176.300 0.029 0.000 0.974 18 D CA 1.340 55.360 54.000 0.032 0.000 0.841 18 D CB -0.308 40.513 40.800 0.034 0.000 0.953 18 D HN 0.636 nan 8.370 nan 0.000 0.478 19 A N -0.500 122.355 122.820 0.057 0.000 1.997 19 A HA 0.233 4.553 4.320 0.000 0.000 0.212 19 A C 0.720 178.338 177.584 0.058 0.000 1.178 19 A CA 0.156 52.222 52.037 0.049 0.000 0.698 19 A CB 0.322 19.359 19.000 0.062 0.000 0.842 19 A HN 0.196 nan 8.150 nan 0.000 0.458 20 L N 0.832 122.123 121.223 0.113 0.000 2.476 20 L HA 0.587 4.927 4.340 0.000 0.000 0.269 20 L C -1.221 175.738 176.870 0.148 0.000 0.965 20 L CA -0.388 54.554 54.840 0.170 0.000 0.845 20 L CB 1.716 43.944 42.059 0.282 0.000 1.259 20 L HN 0.505 nan 8.230 nan 0.000 0.403 21 N N 0.721 119.348 118.700 -0.121 0.000 3.243 21 N HA 0.391 5.131 4.740 0.000 0.000 0.280 21 N C 0.249 175.180 175.510 -0.966 0.000 1.545 21 N CA -0.240 52.344 53.050 -0.776 0.000 0.854 21 N CB 0.674 38.858 38.487 -0.505 0.000 1.612 21 N HN 0.279 nan 8.380 nan 0.000 0.577 22 S N -0.987 113.920 115.700 -1.322 0.000 2.419 22 S HA -0.119 4.351 4.470 0.000 0.000 0.233 22 S C 1.149 175.685 174.600 -0.107 0.000 1.016 22 S CA 1.264 59.043 58.200 -0.702 0.000 0.974 22 S CB -0.885 61.946 63.200 -0.614 0.000 0.786 22 S HN 0.493 nan 8.310 nan 0.000 0.492 23 S N 1.773 117.380 115.700 -0.155 0.000 2.515 23 S HA 0.055 4.525 4.470 0.000 0.000 0.231 23 S C 1.871 176.465 174.600 -0.011 0.000 0.987 23 S CA 0.810 58.983 58.200 -0.046 0.000 0.936 23 S CB -0.399 62.757 63.200 -0.072 0.000 0.766 23 S HN 0.662 nan 8.310 nan 0.000 0.528 24 S N 0.928 116.624 115.700 -0.006 0.000 2.447 24 S HA 0.132 4.602 4.470 0.000 0.000 0.233 24 S C 0.343 174.849 174.600 -0.158 0.000 1.006 24 S CA 0.696 58.851 58.200 -0.074 0.000 0.957 24 S CB -0.112 63.035 63.200 -0.089 0.000 0.773 24 S HN 0.380 nan 8.310 nan 0.000 0.507 25 F N 1.450 121.343 119.950 -0.094 0.000 2.457 25 F HA 0.427 4.954 4.527 0.000 0.000 0.330 25 F C 1.061 176.840 175.800 -0.037 0.000 1.069 25 F CA -1.174 56.745 58.000 -0.135 0.000 1.009 25 F CB 0.381 39.196 39.000 -0.310 0.000 1.276 25 F HN -0.212 nan 8.300 nan 0.000 0.492 26 S N 0.131 115.948 115.700 0.194 0.000 2.566 26 S HA -0.014 4.456 4.470 0.000 0.000 0.280 26 S C 1.294 176.018 174.600 0.206 0.000 1.343 26 S CA 0.120 58.424 58.200 0.174 0.000 1.036 26 S CB 0.799 64.109 63.200 0.182 0.000 0.866 26 S HN 0.766 nan 8.310 nan 0.000 0.526 27 S N 1.268 117.052 115.700 0.141 0.000 2.419 27 S HA -0.177 4.293 4.470 0.000 0.000 0.233 27 S C 1.140 175.828 174.600 0.146 0.000 1.016 27 S CA 1.347 59.625 58.200 0.129 0.000 0.974 27 S CB -0.457 62.793 63.200 0.083 0.000 0.786 27 S HN 0.847 nan 8.310 nan 0.000 0.492 28 D N -0.116 120.374 120.400 0.149 0.000 2.340 28 D HA 0.076 4.717 4.640 0.000 0.000 0.220 28 D C 0.178 176.559 176.300 0.136 0.000 1.039 28 D CA -0.573 53.503 54.000 0.127 0.000 0.866 28 D CB -0.871 39.990 40.800 0.101 0.000 0.913 28 D HN 0.448 nan 8.370 nan 0.000 0.523 29 F N 1.641 121.595 119.950 0.008 0.000 2.578 29 F HA 0.124 4.651 4.527 0.000 0.000 0.376 29 F C 0.556 176.215 175.800 -0.234 0.000 1.085 29 F CA -0.542 57.385 58.000 -0.121 0.000 1.260 29 F CB 0.430 39.348 39.000 -0.138 0.000 1.095 29 F HN -0.181 nan 8.300 nan 0.000 0.573 30 I N 7.058 127.339 120.570 -0.481 0.000 2.365 30 I HA 0.150 4.320 4.170 0.000 0.000 0.291 30 I C -0.535 175.291 176.117 -0.485 0.000 1.004 30 I CA -0.303 60.808 61.300 -0.315 0.000 1.311 30 I CB 0.389 38.256 38.000 -0.223 0.000 1.401 30 I HN 0.391 nan 8.210 nan 0.000 0.491 31 F N 3.536 123.550 119.950 0.106 0.000 2.507 31 F HA 0.748 5.275 4.527 0.000 0.000 0.325 31 F C 0.709 176.575 175.800 0.110 0.000 1.116 31 F CA -0.292 57.812 58.000 0.173 0.000 0.930 31 F CB 2.162 41.238 39.000 0.126 0.000 1.146 31 F HN 0.592 nan 8.300 nan 0.000 0.447 32 G N 0.891 109.926 108.800 0.392 0.000 2.588 32 G HA2 0.621 4.581 3.960 0.000 0.000 0.281 32 G HA3 0.621 4.581 3.960 0.000 0.000 0.281 32 G C -1.648 173.462 174.900 0.350 0.000 1.223 32 G CA -0.147 45.133 45.100 0.299 0.000 0.871 32 G HN 0.862 nan 8.290 nan 0.000 0.492 33 V N -3.262 116.801 119.914 0.247 0.000 3.167 33 V HA 1.024 5.144 4.120 0.000 0.000 0.310 33 V C -0.115 176.103 176.094 0.207 0.000 1.207 33 V CA -0.414 61.993 62.300 0.179 0.000 1.059 33 V CB 1.170 33.082 31.823 0.148 0.000 1.079 33 V HN 2.274 nan 8.190 nan 0.000 0.446 34 A N 0.723 123.601 122.820 0.096 0.000 2.527 34 A HA 1.063 5.383 4.320 0.000 0.000 0.293 34 A C -0.297 177.181 177.584 -0.176 0.000 1.117 34 A CA 0.018 52.093 52.037 0.062 0.000 0.723 34 A CB 1.802 20.920 19.000 0.197 0.000 1.313 34 A HN 2.489 nan 8.150 nan 0.000 0.411 35 S N -0.569 115.071 115.700 -0.101 0.000 2.643 35 S HA 0.864 5.334 4.470 0.000 0.000 0.270 35 S C -0.613 174.013 174.600 0.042 0.000 1.166 35 S CA 0.118 58.189 58.200 -0.215 0.000 0.815 35 S CB 1.100 64.296 63.200 -0.006 0.000 1.139 35 S HN 2.327 nan 8.310 nan 0.000 0.472 36 S N -0.222 115.488 115.700 0.015 0.000 2.569 36 S HA 0.799 5.269 4.470 0.000 0.000 0.280 36 S C 0.933 175.541 174.600 0.014 0.000 1.111 36 S CA -0.372 57.726 58.200 -0.170 0.000 0.887 36 S CB 1.210 63.839 63.200 -0.952 0.000 1.095 36 S HN 1.789 nan 8.310 nan 0.000 0.476 37 A N 1.480 124.372 122.820 0.121 0.000 1.877 37 A HA -0.014 4.307 4.320 0.000 0.000 0.216 37 A C 1.831 179.526 177.584 0.185 0.000 1.186 37 A CA 1.762 53.938 52.037 0.231 0.000 0.620 37 A CB -1.511 17.691 19.000 0.337 0.000 0.822 37 A HN 1.133 nan 8.150 nan 0.000 0.443 38 Y N 0.754 121.117 120.300 0.106 0.000 2.224 38 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 38 Y C 2.442 178.341 175.900 -0.000 0.000 1.146 38 Y CA 2.232 60.383 58.100 0.085 0.000 1.182 38 Y CB -0.317 38.230 38.460 0.145 0.000 0.983 38 Y HN 0.467 nan 8.280 nan 0.000 0.524 39 Q N -0.480 119.276 119.800 -0.074 0.000 2.230 39 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 39 Q C 1.970 177.954 176.000 -0.026 0.000 0.963 39 Q CA 1.767 57.502 55.803 -0.115 0.000 0.866 39 Q CB 0.033 28.708 28.738 -0.105 0.000 0.931 39 Q HN 0.788 nan 8.270 nan 0.000 0.452 40 I N -4.307 116.277 120.570 0.023 0.000 4.471 40 I HA 0.157 4.327 4.170 0.000 0.000 0.326 40 I C 1.361 177.551 176.117 0.122 0.000 1.300 40 I CA 0.059 61.422 61.300 0.104 0.000 1.237 40 I CB 0.285 38.365 38.000 0.134 0.000 1.195 40 I HN -0.107 nan 8.210 nan 0.000 0.427 41 E N 2.481 122.739 120.200 0.097 0.000 2.086 41 E HA 0.317 4.667 4.350 0.000 0.000 0.190 41 E C 1.027 177.664 176.600 0.062 0.000 0.975 41 E CA 0.739 57.209 56.400 0.117 0.000 0.813 41 E CB 0.025 29.790 29.700 0.108 0.000 0.768 41 E HN 0.621 nan 8.360 nan 0.000 0.457 42 G N 0.398 109.184 108.800 -0.024 0.000 2.699 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.686 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.686 42 G C 0.543 175.385 174.900 -0.098 0.000 1.301 42 G CA -0.116 44.947 45.100 -0.061 0.000 0.816 42 G HN 0.158 nan 8.290 nan 0.000 0.595 43 T N -0.942 113.554 114.554 -0.096 0.000 3.067 43 T HA 0.250 4.600 4.350 0.000 0.000 0.261 43 T C 1.798 176.385 174.700 -0.189 0.000 1.110 43 T CA 0.977 63.021 62.100 -0.093 0.000 1.113 43 T CB 0.088 68.926 68.868 -0.049 0.000 0.917 43 T HN 1.304 nan 8.240 nan 0.000 0.499 44 I N 2.140 122.545 120.570 -0.274 0.000 2.826 44 I HA 0.304 4.474 4.170 0.000 0.000 0.295 44 I C 1.406 177.107 176.117 -0.694 0.000 1.213 44 I CA 1.590 62.629 61.300 -0.435 0.000 1.436 44 I CB -0.123 37.594 38.000 -0.471 0.000 1.348 44 I HN 0.584 nan 8.210 nan 0.000 0.570 45 G N 5.922 114.432 108.800 -0.485 0.000 2.179 45 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 45 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 45 G C 0.191 174.960 174.900 -0.218 0.000 0.977 45 G CA 0.515 45.358 45.100 -0.428 0.000 0.641 45 G HN 0.933 nan 8.290 nan 0.000 0.533 46 R N -0.479 119.921 120.500 -0.167 0.000 2.912 46 R HA 0.768 5.108 4.340 0.000 0.000 0.262 46 R C 0.733 177.020 176.300 -0.021 0.000 1.057 46 R CA -0.363 55.712 56.100 -0.042 0.000 0.981 46 R CB 0.680 30.983 30.300 0.005 0.000 1.201 46 R HN 0.574 nan 8.270 nan 0.000 0.484 47 G N 0.722 109.533 108.800 0.018 0.000 2.553 47 G HA2 0.374 4.334 3.960 0.000 0.000 0.278 47 G HA3 0.374 4.334 3.960 0.000 0.000 0.278 47 G C -0.532 174.370 174.900 0.005 0.000 1.349 47 G CA -1.098 44.004 45.100 0.002 0.000 1.037 47 G HN 0.357 nan 8.290 nan 0.000 0.508 48 L N 0.646 121.857 121.223 -0.020 0.000 2.325 48 L HA 0.385 4.725 4.340 0.000 0.000 0.279 48 L C -0.033 176.826 176.870 -0.018 0.000 1.054 48 L CA -0.918 53.910 54.840 -0.021 0.000 0.804 48 L CB 1.656 43.676 42.059 -0.066 0.000 1.200 48 L HN 0.791 nan 8.230 nan 0.000 0.436 49 N N 1.415 120.132 118.700 0.028 0.000 2.545 49 N HA 0.351 5.091 4.740 0.000 0.000 0.289 49 N C 0.582 176.100 175.510 0.013 0.000 1.279 49 N CA -1.009 52.060 53.050 0.032 0.000 0.824 49 N CB 0.891 39.454 38.487 0.126 0.000 1.395 49 N HN 0.626 nan 8.380 nan 0.000 0.526 50 I N -4.279 116.288 120.570 -0.005 0.000 2.700 50 I HA 0.067 4.237 4.170 0.000 0.000 0.261 50 I C 0.628 176.645 176.117 -0.167 0.000 1.219 50 I CA 0.719 61.968 61.300 -0.086 0.000 1.463 50 I CB -0.249 37.676 38.000 -0.125 0.000 1.092 50 I HN 0.453 nan 8.210 nan 0.000 0.452 51 W N 2.197 123.430 121.300 -0.112 0.000 2.476 51 W HA -0.058 4.602 4.660 0.000 0.000 0.281 51 W C 2.279 178.716 176.519 -0.138 0.000 1.230 51 W CA 1.020 58.206 57.345 -0.265 0.000 1.287 51 W CB -0.036 28.924 29.460 -0.833 0.000 1.108 51 W HN 0.159 nan 8.180 nan 0.000 0.567 52 D N -0.737 119.744 120.400 0.134 0.000 2.097 52 D HA -0.133 4.507 4.640 0.000 0.000 0.197 52 D C 2.336 178.673 176.300 0.061 0.000 0.984 52 D CA 1.822 55.917 54.000 0.157 0.000 0.826 52 D CB -1.089 39.722 40.800 0.018 0.000 0.973 52 D HN 0.251 nan 8.370 nan 0.000 0.460 53 G N 0.483 109.282 108.800 -0.003 0.000 2.421 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 53 G C 1.491 176.415 174.900 0.040 0.000 1.171 53 G CA 0.404 45.485 45.100 -0.032 0.000 0.775 53 G HN 0.218 nan 8.290 nan 0.000 0.543 54 F N 2.621 122.505 119.950 -0.109 0.000 2.113 54 F HA -0.112 4.415 4.527 0.000 0.000 0.297 54 F C 3.061 178.891 175.800 0.051 0.000 1.103 54 F CA 2.368 60.325 58.000 -0.072 0.000 1.248 54 F CB -0.677 38.071 39.000 -0.420 0.000 0.999 54 F HN 0.224 nan 8.300 nan 0.000 0.475 55 T N -2.784 111.859 114.554 0.149 0.000 2.915 55 T HA -0.187 4.163 4.350 0.000 0.000 0.269 55 T C 1.595 176.279 174.700 -0.027 0.000 1.071 55 T CA 1.904 64.064 62.100 0.100 0.000 1.132 55 T CB -0.759 68.292 68.868 0.306 0.000 0.878 55 T HN 0.412 nan 8.240 nan 0.000 0.479 56 H N 0.327 119.346 119.070 -0.084 0.000 2.465 56 H HA 0.390 4.946 4.556 0.000 0.000 0.289 56 H C 2.486 177.684 175.328 -0.217 0.000 1.022 56 H CA 0.931 56.912 56.048 -0.112 0.000 1.340 56 H CB -0.054 29.665 29.762 -0.072 0.000 1.437 56 H HN 0.284 nan 8.280 nan 0.000 0.539 57 R N -0.236 120.134 120.500 -0.216 0.000 2.119 57 R HA -0.035 4.305 4.340 0.000 0.000 0.222 57 R C -0.296 175.566 176.300 -0.730 0.000 1.088 57 R CA 0.952 56.741 56.100 -0.518 0.000 0.984 57 R CB 0.321 30.172 30.300 -0.748 0.000 0.884 57 R HN 0.229 nan 8.270 nan 0.000 0.447 58 Y N -0.174 119.922 120.300 -0.341 0.000 2.658 58 Y HA 0.345 4.895 4.550 0.000 0.000 0.362 58 Y C -1.961 173.665 175.900 -0.457 0.000 1.017 58 Y CA -2.766 55.084 58.100 -0.418 0.000 1.134 58 Y CB 1.594 39.682 38.460 -0.619 0.000 1.144 58 Y HN 0.091 nan 8.280 nan 0.000 0.655 59 P HA -0.157 nan 4.420 nan 0.000 0.218 59 P C 0.955 177.884 177.300 -0.619 0.000 1.149 59 P CA 1.502 64.324 63.100 -0.463 0.000 0.817 59 P CB 0.350 31.713 31.700 -0.562 0.000 0.785 60 N N 0.151 118.554 118.700 -0.495 0.000 2.550 60 N HA -0.112 4.628 4.740 0.000 0.000 0.186 60 N C 1.174 176.649 175.510 -0.058 0.000 1.110 60 N CA 0.929 53.840 53.050 -0.231 0.000 0.912 60 N CB -0.792 37.673 38.487 -0.037 0.000 0.968 60 N HN 0.172 nan 8.380 nan 0.000 0.448 61 K N -0.595 119.742 120.400 -0.105 0.000 2.379 61 K HA 0.160 4.480 4.320 0.000 0.000 0.194 61 K C 1.523 178.207 176.600 0.139 0.000 1.031 61 K CA 0.170 56.448 56.287 -0.014 0.000 1.037 61 K CB 0.225 32.621 32.500 -0.173 0.000 0.824 61 K HN 0.122 nan 8.250 nan 0.000 0.516 62 S N 0.297 116.050 115.700 0.089 0.000 2.406 62 S HA 0.021 4.491 4.470 0.000 0.000 0.228 62 S C 0.666 175.503 174.600 0.395 0.000 1.020 62 S CA 1.101 59.503 58.200 0.336 0.000 0.965 62 S CB 0.129 63.459 63.200 0.216 0.000 0.798 62 S HN 0.463 nan 8.310 nan 0.000 0.488 63 G N -0.574 108.378 108.800 0.253 0.000 2.340 63 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 63 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 63 G C -2.932 172.099 174.900 0.219 0.000 1.488 63 G CA -0.514 44.711 45.100 0.208 0.000 0.878 63 G HN -0.078 nan 8.290 nan 0.000 0.618 64 P HA 0.021 nan 4.420 nan 0.000 0.220 64 P C 1.105 178.488 177.300 0.137 0.000 1.148 64 P CA 1.652 64.843 63.100 0.151 0.000 0.803 64 P CB 0.153 31.906 31.700 0.090 0.000 0.782 65 D N -2.571 117.909 120.400 0.133 0.000 2.340 65 D HA -0.103 4.537 4.640 0.000 0.000 0.220 65 D C 0.211 176.598 176.300 0.146 0.000 1.039 65 D CA -0.159 53.891 54.000 0.082 0.000 0.866 65 D CB -1.541 39.326 40.800 0.112 0.000 0.913 65 D HN 0.335 nan 8.370 nan 0.000 0.523 66 H N -1.821 117.296 119.070 0.077 0.000 2.921 66 H HA -0.123 4.433 4.556 0.000 0.000 0.281 66 H C 0.946 176.327 175.328 0.088 0.000 1.165 66 H CA -0.148 55.937 56.048 0.062 0.000 1.151 66 H CB -1.452 28.317 29.762 0.013 0.000 1.311 66 H HN 0.398 nan 8.280 nan 0.000 0.361 67 G N 0.745 109.712 108.800 0.279 0.000 2.569 67 G HA2 0.332 4.292 3.960 0.000 0.000 0.249 67 G HA3 0.332 4.292 3.960 0.000 0.000 0.249 67 G C 0.350 175.391 174.900 0.234 0.000 1.216 67 G CA 0.276 45.569 45.100 0.322 0.000 0.845 67 G HN 0.514 nan 8.290 nan 0.000 0.568 68 N N -1.963 116.808 118.700 0.120 0.000 3.316 68 N HA 0.502 5.242 4.740 0.000 0.000 0.300 68 N C 0.552 175.838 175.510 -0.373 0.000 1.567 68 N CA -0.207 52.671 53.050 -0.286 0.000 0.821 68 N CB 0.724 39.196 38.487 -0.026 0.000 1.748 68 N HN 0.475 nan 8.380 nan 0.000 0.603 69 G N -1.405 107.053 108.800 -0.571 0.000 3.383 69 G HA2 0.040 4.000 3.960 0.000 0.000 0.251 69 G HA3 0.040 4.000 3.960 0.000 0.000 0.251 69 G C -0.114 174.601 174.900 -0.309 0.000 1.203 69 G CA -0.138 44.545 45.100 -0.696 0.000 0.852 69 G HN 0.534 nan 8.290 nan 0.000 0.531 70 D N 0.879 121.239 120.400 -0.066 0.000 2.123 70 D HA -0.112 4.528 4.640 0.000 0.000 0.196 70 D C 2.655 178.943 176.300 -0.019 0.000 0.992 70 D CA 2.113 56.115 54.000 0.004 0.000 0.833 70 D CB 0.158 41.004 40.800 0.077 0.000 0.954 70 D HN 0.483 nan 8.370 nan 0.000 0.455 71 T N -5.175 109.378 114.554 -0.001 0.000 3.057 71 T HA 0.121 4.471 4.350 0.000 0.000 0.254 71 T C 1.249 175.990 174.700 0.068 0.000 0.965 71 T CA 0.869 62.983 62.100 0.023 0.000 0.978 71 T CB 0.382 69.267 68.868 0.029 0.000 1.169 71 T HN 0.114 nan 8.240 nan 0.000 0.489 72 T N 1.562 116.165 114.554 0.081 0.000 11.382 72 T HA -0.387 3.963 4.350 0.000 0.000 0.352 72 T C 1.406 176.321 174.700 0.358 0.000 1.491 72 T CA 3.038 65.251 62.100 0.188 0.000 1.964 72 T CB -1.648 67.344 68.868 0.207 0.000 2.276 72 T HN 1.283 nan 8.240 nan 0.000 0.335 73 C N 1.207 120.786 119.300 0.464 0.000 2.573 73 C HA 0.472 4.932 4.460 0.000 0.000 0.273 73 C C 1.020 176.201 174.990 0.318 0.000 1.346 73 C CA 0.704 59.973 59.018 0.418 0.000 1.702 73 C CB -1.746 26.187 27.740 0.322 0.000 1.751 73 C HN 1.032 nan 8.230 nan 0.000 0.583 74 D N 1.085 121.639 120.400 0.256 0.000 2.737 74 D HA -0.158 4.482 4.640 0.000 0.000 0.238 74 D C 0.982 177.418 176.300 0.227 0.000 1.157 74 D CA 0.926 55.055 54.000 0.214 0.000 0.694 74 D CB -1.338 39.581 40.800 0.199 0.000 1.021 74 D HN 0.590 nan 8.370 nan 0.000 0.420 75 S N -0.444 115.398 115.700 0.237 0.000 2.522 75 S HA -0.024 4.446 4.470 0.000 0.000 0.227 75 S C 1.375 176.162 174.600 0.312 0.000 0.986 75 S CA 0.223 58.588 58.200 0.275 0.000 0.929 75 S CB -0.112 63.253 63.200 0.276 0.000 0.769 75 S HN 0.553 nan 8.310 nan 0.000 0.529 76 F N 2.765 122.746 119.950 0.052 0.000 2.069 76 F HA -0.158 4.369 4.527 0.000 0.000 0.298 76 F C 2.304 178.174 175.800 0.118 0.000 1.113 76 F CA 1.584 59.529 58.000 -0.092 0.000 1.214 76 F CB -0.560 38.293 39.000 -0.245 0.000 0.978 76 F HN 0.103 nan 8.300 nan 0.000 0.474 77 S N -1.425 114.182 115.700 -0.155 0.000 2.377 77 S HA -0.097 4.374 4.470 0.000 0.000 0.223 77 S C 0.772 175.074 174.600 -0.497 0.000 1.030 77 S CA 0.756 58.672 58.200 -0.473 0.000 0.970 77 S CB -0.417 62.227 63.200 -0.928 0.000 0.830 77 S HN 0.435 nan 8.310 nan 0.000 0.473 78 Y N 2.040 122.352 120.300 0.021 0.000 2.756 78 Y HA 0.219 4.769 4.550 0.000 0.000 0.300 78 Y C 1.378 177.206 175.900 -0.120 0.000 1.113 78 Y CA -1.783 56.248 58.100 -0.115 0.000 1.291 78 Y CB -1.146 37.275 38.460 -0.066 0.000 1.175 78 Y HN 0.457 nan 8.280 nan 0.000 0.534 79 W N -0.175 121.143 121.300 0.031 0.000 2.350 79 W HA -0.254 4.406 4.660 0.000 0.000 0.289 79 W C 1.385 177.864 176.519 -0.066 0.000 1.215 79 W CA 1.463 58.791 57.345 -0.028 0.000 1.236 79 W CB -0.872 28.507 29.460 -0.136 0.000 1.130 79 W HN 0.256 nan 8.180 nan 0.000 0.541 80 Q N 1.714 120.930 119.800 -0.974 0.000 2.170 80 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 80 Q C 2.056 177.847 176.000 -0.348 0.000 0.976 80 Q CA 2.016 57.330 55.803 -0.816 0.000 0.858 80 Q CB -0.299 27.824 28.738 -1.025 0.000 0.907 80 Q HN -0.015 nan 8.270 nan 0.000 0.433 81 K N 0.551 120.805 120.400 -0.243 0.000 2.148 81 K HA -0.079 4.241 4.320 0.000 0.000 0.204 81 K C 1.491 178.014 176.600 -0.128 0.000 1.050 81 K CA 1.150 57.343 56.287 -0.158 0.000 0.942 81 K CB -0.230 32.189 32.500 -0.135 0.000 0.724 81 K HN 0.341 nan 8.250 nan 0.000 0.446 82 D N 1.126 121.469 120.400 -0.095 0.000 2.097 82 D HA -0.066 4.574 4.640 0.000 0.000 0.197 82 D C 2.076 178.254 176.300 -0.203 0.000 0.984 82 D CA 0.770 54.689 54.000 -0.134 0.000 0.826 82 D CB -0.237 40.513 40.800 -0.083 0.000 0.973 82 D HN 0.138 nan 8.370 nan 0.000 0.460 83 I N 1.372 121.851 120.570 -0.153 0.000 2.208 83 I HA -0.262 3.908 4.170 0.000 0.000 0.245 83 I C 1.757 177.798 176.117 -0.128 0.000 1.097 83 I CA 1.135 62.356 61.300 -0.132 0.000 1.363 83 I CB -0.260 37.712 38.000 -0.046 0.000 1.051 83 I HN -0.104 nan 8.210 nan 0.000 0.413 84 D N 0.642 120.964 120.400 -0.131 0.000 2.149 84 D HA -0.138 4.502 4.640 0.000 0.000 0.198 84 D C 2.354 178.592 176.300 -0.103 0.000 0.990 84 D CA 1.072 55.004 54.000 -0.113 0.000 0.839 84 D CB -0.391 40.337 40.800 -0.121 0.000 0.948 84 D HN 0.162 nan 8.370 nan 0.000 0.460 85 V N 0.911 120.756 119.914 -0.115 0.000 2.295 85 V HA -0.227 3.893 4.120 0.000 0.000 0.246 85 V C 2.641 178.680 176.094 -0.092 0.000 1.049 85 V CA 1.214 63.456 62.300 -0.098 0.000 1.024 85 V CB -0.497 31.264 31.823 -0.105 0.000 0.648 85 V HN 0.178 nan 8.190 nan 0.000 0.447 86 L N 0.038 121.182 121.223 -0.132 0.000 2.079 86 L HA -0.212 4.128 4.340 0.000 0.000 0.210 86 L C 2.366 179.195 176.870 -0.069 0.000 1.081 86 L CA 1.957 56.731 54.840 -0.110 0.000 0.752 86 L CB -0.621 41.334 42.059 -0.173 0.000 0.896 86 L HN 0.394 nan 8.230 nan 0.000 0.433 87 D N -0.026 120.332 120.400 -0.071 0.000 2.117 87 D HA -0.183 4.457 4.640 0.000 0.000 0.198 87 D C 2.069 178.338 176.300 -0.053 0.000 0.982 87 D CA 1.149 55.117 54.000 -0.053 0.000 0.828 87 D CB 0.127 40.895 40.800 -0.053 0.000 0.967 87 D HN 0.283 nan 8.370 nan 0.000 0.464 88 E N -0.299 119.866 120.200 -0.058 0.000 2.085 88 E HA -0.145 4.205 4.350 0.000 0.000 0.194 88 E C 2.230 178.797 176.600 -0.056 0.000 0.994 88 E CA 0.616 56.984 56.400 -0.052 0.000 0.801 88 E CB -0.096 29.575 29.700 -0.049 0.000 0.743 88 E HN 0.378 nan 8.360 nan 0.000 0.453 89 L N 0.592 121.780 121.223 -0.058 0.000 2.376 89 L HA -0.055 4.285 4.340 0.000 0.000 0.219 89 L C 0.698 177.500 176.870 -0.113 0.000 1.133 89 L CA 0.024 54.813 54.840 -0.084 0.000 0.816 89 L CB -0.294 41.727 42.059 -0.064 0.000 0.933 89 L HN 0.193 nan 8.230 nan 0.000 0.449 90 N N 0.188 118.842 118.700 -0.076 0.000 2.735 90 N HA -0.170 4.570 4.740 0.000 0.000 0.248 90 N C 0.047 175.529 175.510 -0.047 0.000 1.083 90 N CA 0.693 53.707 53.050 -0.061 0.000 0.703 90 N CB -0.704 37.739 38.487 -0.073 0.000 1.005 90 N HN 0.379 nan 8.380 nan 0.000 0.550 91 A N -0.692 122.108 122.820 -0.033 0.000 2.425 91 A HA 0.427 4.747 4.320 0.000 0.000 0.242 91 A C 1.474 179.090 177.584 0.053 0.000 1.077 91 A CA 0.742 52.787 52.037 0.014 0.000 0.781 91 A CB 0.214 19.238 19.000 0.040 0.000 1.020 91 A HN 0.594 nan 8.150 nan 0.000 0.494 92 T N -0.824 113.785 114.554 0.092 0.000 3.010 92 T HA 0.489 4.839 4.350 0.000 0.000 0.257 92 T C 0.621 175.389 174.700 0.113 0.000 1.020 92 T CA 0.396 62.551 62.100 0.091 0.000 0.938 92 T CB 0.136 69.058 68.868 0.090 0.000 1.049 92 T HN 1.311 nan 8.240 nan 0.000 0.522 93 G N 0.102 108.981 108.800 0.132 0.000 2.660 93 G HA2 0.555 4.515 3.960 0.000 0.000 0.294 93 G HA3 0.555 4.515 3.960 0.000 0.000 0.294 93 G C -2.427 172.623 174.900 0.250 0.000 1.369 93 G CA -0.886 44.324 45.100 0.184 0.000 0.912 93 G HN 0.160 nan 8.290 nan 0.000 0.479 94 Y N 0.964 121.354 120.300 0.151 0.000 2.362 94 Y HA 0.622 5.172 4.550 0.000 0.000 0.326 94 Y C -0.483 175.535 175.900 0.198 0.000 1.083 94 Y CA -1.467 56.721 58.100 0.147 0.000 1.073 94 Y CB 1.709 40.276 38.460 0.178 0.000 1.211 94 Y HN 0.661 nan 8.280 nan 0.000 0.433 95 R N 7.054 127.474 120.500 -0.134 0.000 2.229 95 R HA 0.616 4.956 4.340 0.000 0.000 0.328 95 R C -1.608 174.414 176.300 -0.463 0.000 1.009 95 R CA -0.327 55.632 56.100 -0.235 0.000 0.864 95 R CB 0.419 30.646 30.300 -0.121 0.000 1.085 95 R HN 0.561 nan 8.270 nan 0.000 0.453 96 F N 0.946 120.599 119.950 -0.495 0.000 2.629 96 F HA 0.654 5.181 4.527 0.000 0.000 0.316 96 F C -1.030 174.688 175.800 -0.136 0.000 1.081 96 F CA -1.111 56.644 58.000 -0.409 0.000 0.954 96 F CB 1.499 40.202 39.000 -0.495 0.000 1.337 96 F HN 0.434 nan 8.300 nan 0.000 0.474 97 S N 1.315 117.098 115.700 0.138 0.000 2.568 97 S HA 0.753 5.223 4.470 0.000 0.000 0.302 97 S C -0.888 173.844 174.600 0.219 0.000 1.082 97 S CA -0.765 57.484 58.200 0.083 0.000 1.009 97 S CB 1.390 64.672 63.200 0.137 0.000 1.069 97 S HN 0.728 nan 8.310 nan 0.000 0.500 98 I N 2.165 122.768 120.570 0.055 0.000 2.395 98 I HA 0.401 4.571 4.170 0.000 0.000 0.289 98 I C 0.657 176.931 176.117 0.262 0.000 1.023 98 I CA -0.625 60.611 61.300 -0.106 0.000 1.350 98 I CB 1.285 39.130 38.000 -0.258 0.000 1.409 98 I HN 0.892 nan 8.210 nan 0.000 0.507 99 A N 7.244 130.294 122.820 0.383 0.000 2.410 99 A HA -0.010 4.310 4.320 0.000 0.000 0.292 99 A C 0.768 178.634 177.584 0.470 0.000 1.232 99 A CA -0.370 51.933 52.037 0.444 0.000 0.893 99 A CB -0.168 19.088 19.000 0.427 0.000 1.131 99 A HN 0.973 nan 8.150 nan 0.000 0.530 100 W N 3.442 124.838 121.300 0.160 0.000 2.304 100 W HA -0.288 4.372 4.660 0.000 0.000 0.315 100 W C 2.096 178.619 176.519 0.007 0.000 1.233 100 W CA 2.592 59.822 57.345 -0.193 0.000 1.261 100 W CB -0.913 28.239 29.460 -0.514 0.000 1.150 100 W HN 0.787 nan 8.180 nan 0.000 0.494 101 S N -0.083 115.802 115.700 0.309 0.000 2.507 101 S HA -0.170 4.300 4.470 0.000 0.000 0.235 101 S C 1.959 176.686 174.600 0.212 0.000 0.988 101 S CA 1.226 59.537 58.200 0.184 0.000 0.944 101 S CB -0.483 62.781 63.200 0.106 0.000 0.762 101 S HN 0.454 nan 8.310 nan 0.000 0.526 102 R N 1.150 121.828 120.500 0.297 0.000 2.140 102 R HA 0.237 4.577 4.340 0.000 0.000 0.213 102 R C 2.253 178.746 176.300 0.323 0.000 1.059 102 R CA 1.217 57.484 56.100 0.279 0.000 1.000 102 R CB -0.178 30.342 30.300 0.367 0.000 0.910 102 R HN 0.725 nan 8.270 nan 0.000 0.455 103 I N -2.833 117.978 120.570 0.402 0.000 3.526 103 I HA 0.278 4.448 4.170 0.000 0.000 0.294 103 I C 0.236 176.537 176.117 0.306 0.000 1.229 103 I CA 0.310 61.835 61.300 0.374 0.000 1.408 103 I CB 0.635 38.902 38.000 0.446 0.000 1.127 103 I HN -0.121 nan 8.210 nan 0.000 0.439 104 I N 2.155 122.931 120.570 0.343 0.000 2.698 104 I HA 0.330 4.500 4.170 0.000 0.000 0.276 104 I C -2.096 174.165 176.117 0.241 0.000 1.166 104 I CA -1.485 59.996 61.300 0.302 0.000 1.101 104 I CB 1.211 39.439 38.000 0.381 0.000 1.305 104 I HN -0.194 nan 8.210 nan 0.000 0.526 105 P HA -0.114 nan 4.420 nan 0.000 0.218 105 P C 1.096 178.416 177.300 0.033 0.000 1.148 105 P CA 1.400 64.548 63.100 0.081 0.000 0.822 105 P CB 0.100 31.837 31.700 0.062 0.000 0.784 106 R N -1.578 118.955 120.500 0.056 0.000 2.356 106 R HA 0.282 4.622 4.340 0.000 0.000 0.234 106 R C 1.594 177.907 176.300 0.022 0.000 0.929 106 R CA 0.551 56.666 56.100 0.024 0.000 1.084 106 R CB -0.441 29.881 30.300 0.037 0.000 1.105 106 R HN 0.160 nan 8.270 nan 0.000 0.515 107 G N 1.872 110.692 108.800 0.034 0.000 4.148 107 G HA2 -0.426 3.534 3.960 0.000 0.000 0.221 107 G HA3 -0.426 3.534 3.960 0.000 0.000 0.221 107 G C 0.247 175.332 174.900 0.309 0.000 1.373 107 G CA 0.493 45.606 45.100 0.022 0.000 0.940 107 G HN 0.381 nan 8.290 nan 0.000 0.610 108 K N 1.624 122.142 120.400 0.196 0.000 2.297 108 K HA 0.505 4.825 4.320 0.000 0.000 0.286 108 K C 1.571 178.278 176.600 0.178 0.000 1.053 108 K CA -0.110 56.300 56.287 0.205 0.000 0.940 108 K CB 0.701 33.284 32.500 0.139 0.000 1.019 108 K HN 0.357 nan 8.250 nan 0.000 0.475 109 R N 2.069 122.676 120.500 0.178 0.000 2.127 109 R HA -0.142 4.198 4.340 0.000 0.000 0.238 109 R C 1.583 177.938 176.300 0.091 0.000 1.134 109 R CA 2.195 58.374 56.100 0.131 0.000 0.975 109 R CB -0.102 30.252 30.300 0.090 0.000 0.865 109 R HN 0.812 nan 8.270 nan 0.000 0.447 110 S N -0.156 115.590 115.700 0.077 0.000 2.507 110 S HA -0.086 4.384 4.470 0.000 0.000 0.235 110 S C 1.554 176.188 174.600 0.057 0.000 0.988 110 S CA 0.629 58.864 58.200 0.057 0.000 0.944 110 S CB -0.182 63.047 63.200 0.047 0.000 0.762 110 S HN 0.408 nan 8.310 nan 0.000 0.526 111 R N 1.381 121.922 120.500 0.068 0.000 2.307 111 R HA 0.357 4.697 4.340 0.000 0.000 0.199 111 R C 1.088 177.425 176.300 0.062 0.000 1.000 111 R CA 0.407 56.543 56.100 0.060 0.000 1.023 111 R CB -0.244 30.093 30.300 0.061 0.000 0.908 111 R HN 0.569 nan 8.270 nan 0.000 0.473 112 G N 0.122 108.965 108.800 0.072 0.000 2.459 112 G HA2 -0.047 3.913 3.960 0.000 0.000 0.685 112 G HA3 -0.047 3.913 3.960 0.000 0.000 0.685 112 G C -0.866 174.090 174.900 0.092 0.000 1.303 112 G CA -0.554 44.589 45.100 0.071 0.000 0.907 112 G HN 0.171 nan 8.290 nan 0.000 0.632 113 V N -1.884 118.085 119.914 0.091 0.000 2.960 113 V HA 0.906 5.026 4.120 0.000 0.000 0.315 113 V C 0.013 176.175 176.094 0.113 0.000 1.087 113 V CA -1.032 61.336 62.300 0.114 0.000 0.982 113 V CB 2.180 34.066 31.823 0.105 0.000 1.039 113 V HN 1.343 nan 8.190 nan 0.000 0.437 114 N N 1.544 120.328 118.700 0.139 0.000 2.558 114 N HA 0.234 4.974 4.740 0.000 0.000 0.233 114 N C 0.598 176.199 175.510 0.152 0.000 1.038 114 N CA -0.096 53.034 53.050 0.133 0.000 0.934 114 N CB 1.269 39.840 38.487 0.141 0.000 1.175 114 N HN 0.903 nan 8.380 nan 0.000 0.512 115 E N 2.502 122.778 120.200 0.127 0.000 2.153 115 E HA -0.115 4.235 4.350 0.000 0.000 0.194 115 E C 0.955 177.650 176.600 0.158 0.000 0.988 115 E CA 1.391 57.873 56.400 0.136 0.000 0.811 115 E CB 0.260 30.024 29.700 0.107 0.000 0.746 115 E HN 0.396 nan 8.360 nan 0.000 0.466 116 K N -0.728 119.757 120.400 0.143 0.000 2.148 116 K HA 0.023 4.343 4.320 0.000 0.000 0.204 116 K C 2.048 178.763 176.600 0.193 0.000 1.050 116 K CA 1.135 57.514 56.287 0.154 0.000 0.942 116 K CB -0.820 31.761 32.500 0.135 0.000 0.724 116 K HN 0.267 nan 8.250 nan 0.000 0.446 117 G N 1.481 110.401 108.800 0.200 0.000 2.408 117 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 117 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 117 G C 1.543 176.652 174.900 0.349 0.000 1.150 117 G CA 0.170 45.419 45.100 0.249 0.000 0.776 117 G HN 0.123 nan 8.290 nan 0.000 0.542 118 I N 1.597 122.373 120.570 0.343 0.000 2.226 118 I HA -0.111 4.059 4.170 0.000 0.000 0.245 118 I C 2.122 178.433 176.117 0.323 0.000 1.100 118 I CA 1.358 62.895 61.300 0.395 0.000 1.374 118 I CB -0.640 37.499 38.000 0.231 0.000 1.057 118 I HN 0.110 nan 8.210 nan 0.000 0.413 119 D N -0.105 120.461 120.400 0.277 0.000 2.144 119 D HA -0.232 4.408 4.640 0.000 0.000 0.199 119 D C 2.005 178.341 176.300 0.060 0.000 0.984 119 D CA 1.004 55.146 54.000 0.238 0.000 0.834 119 D CB -0.455 40.448 40.800 0.172 0.000 0.955 119 D HN 0.352 nan 8.370 nan 0.000 0.465 120 Y N 0.717 120.940 120.300 -0.128 0.000 2.081 120 Y HA -0.342 4.208 4.550 0.000 0.000 0.280 120 Y C 1.934 177.491 175.900 -0.572 0.000 1.163 120 Y CA 1.672 59.510 58.100 -0.437 0.000 1.135 120 Y CB -0.667 37.532 38.460 -0.435 0.000 0.970 120 Y HN -0.019 nan 8.280 nan 0.000 0.498 121 Y N -0.881 119.254 120.300 -0.274 0.000 2.314 121 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 121 Y C 2.741 178.406 175.900 -0.393 0.000 1.129 121 Y CA 1.514 59.315 58.100 -0.499 0.000 1.201 121 Y CB -0.869 37.251 38.460 -0.567 0.000 0.999 121 Y HN 0.240 nan 8.280 nan 0.000 0.541 122 H N -0.768 118.334 119.070 0.054 0.000 2.319 122 H HA -0.121 4.435 4.556 0.000 0.000 0.299 122 H C 2.433 177.678 175.328 -0.137 0.000 1.092 122 H CA 1.358 57.458 56.048 0.087 0.000 1.302 122 H CB -0.854 29.011 29.762 0.172 0.000 1.373 122 H HN 0.430 nan 8.280 nan 0.000 0.497 123 G N 0.693 109.357 108.800 -0.226 0.000 2.402 123 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 123 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 123 G C 1.896 176.403 174.900 -0.655 0.000 1.162 123 G CA 0.752 45.575 45.100 -0.462 0.000 0.777 123 G HN 0.328 nan 8.290 nan 0.000 0.539 124 L N 0.782 121.463 121.223 -0.903 0.000 2.017 124 L HA 0.067 4.407 4.340 0.000 0.000 0.208 124 L C 2.668 179.396 176.870 -0.238 0.000 1.073 124 L CA 1.450 55.903 54.840 -0.644 0.000 0.745 124 L CB -0.494 41.067 42.059 -0.830 0.000 0.894 124 L HN 0.258 nan 8.230 nan 0.000 0.432 125 I N -1.103 119.369 120.570 -0.164 0.000 2.226 125 I HA -0.297 3.873 4.170 0.000 0.000 0.245 125 I C 2.425 178.569 176.117 0.046 0.000 1.100 125 I CA 1.402 62.711 61.300 0.015 0.000 1.374 125 I CB -0.410 37.639 38.000 0.081 0.000 1.057 125 I HN 0.225 nan 8.210 nan 0.000 0.413 126 S N 0.539 116.258 115.700 0.032 0.000 2.368 126 S HA -0.118 4.352 4.470 0.000 0.000 0.225 126 S C 2.110 176.747 174.600 0.063 0.000 1.030 126 S CA 1.401 59.633 58.200 0.052 0.000 0.999 126 S CB -0.631 62.595 63.200 0.044 0.000 0.844 126 S HN 0.645 nan 8.310 nan 0.000 0.459 127 G N 1.432 110.281 108.800 0.081 0.000 2.422 127 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 127 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 127 G C 1.342 176.300 174.900 0.096 0.000 1.146 127 G CA 0.546 45.729 45.100 0.139 0.000 0.769 127 G HN 0.418 nan 8.290 nan 0.000 0.547 128 L N -0.013 121.262 121.223 0.086 0.000 1.994 128 L HA 0.003 4.343 4.340 0.000 0.000 0.208 128 L C 2.838 179.753 176.870 0.075 0.000 1.071 128 L CA 0.817 55.711 54.840 0.089 0.000 0.745 128 L CB -0.367 41.777 42.059 0.143 0.000 0.892 128 L HN 0.156 nan 8.230 nan 0.000 0.431 129 I N -0.184 120.429 120.570 0.072 0.000 2.286 129 I HA -0.293 3.877 4.170 0.000 0.000 0.248 129 I C 2.264 178.410 176.117 0.049 0.000 1.115 129 I CA 1.385 62.721 61.300 0.059 0.000 1.392 129 I CB -0.197 37.836 38.000 0.055 0.000 1.065 129 I HN 0.199 nan 8.210 nan 0.000 0.418 130 K N 0.421 120.850 120.400 0.049 0.000 2.442 130 K HA -0.078 4.242 4.320 0.000 0.000 0.198 130 K C 1.207 177.826 176.600 0.031 0.000 1.042 130 K CA 0.665 56.975 56.287 0.039 0.000 0.958 130 K CB 0.151 32.676 32.500 0.042 0.000 0.766 130 K HN 0.091 nan 8.250 nan 0.000 0.474 131 K N -0.345 120.074 120.400 0.032 0.000 2.440 131 K HA 0.118 4.438 4.320 0.000 0.000 0.206 131 K C 0.411 177.025 176.600 0.024 0.000 1.025 131 K CA 0.357 56.656 56.287 0.020 0.000 1.135 131 K CB 1.222 33.727 32.500 0.009 0.000 0.856 131 K HN 0.280 nan 8.250 nan 0.000 0.502 132 G N 1.993 110.813 108.800 0.033 0.000 2.176 132 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 132 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 132 G C 0.001 174.931 174.900 0.050 0.000 1.024 132 G CA -0.036 45.086 45.100 0.037 0.000 0.755 132 G HN 0.300 nan 8.290 nan 0.000 0.507 133 I N 1.317 121.925 120.570 0.063 0.000 2.354 133 I HA 0.323 4.493 4.170 0.000 0.000 0.292 133 I C 0.553 176.734 176.117 0.106 0.000 0.989 133 I CA -0.626 60.729 61.300 0.093 0.000 1.188 133 I CB 1.758 39.820 38.000 0.104 0.000 1.342 133 I HN -0.003 nan 8.210 nan 0.000 0.457 134 T N 7.949 122.567 114.554 0.107 0.000 2.761 134 T HA 0.240 4.590 4.350 0.000 0.000 0.296 134 T C -2.409 172.349 174.700 0.096 0.000 0.934 134 T CA -1.065 61.070 62.100 0.058 0.000 1.091 134 T CB 0.422 69.293 68.868 0.006 0.000 0.896 134 T HN 0.262 nan 8.240 nan 0.000 0.515 135 P HA 0.340 nan 4.420 nan 0.000 0.280 135 P C -0.900 176.228 177.300 -0.287 0.000 1.244 135 P CA -0.465 62.642 63.100 0.012 0.000 0.784 135 P CB 0.287 31.984 31.700 -0.005 0.000 0.913 136 F N 2.084 121.832 119.950 -0.337 0.000 2.382 136 F HA 0.294 4.821 4.527 0.000 0.000 0.361 136 F C -0.097 175.390 175.800 -0.522 0.000 1.109 136 F CA -0.712 57.060 58.000 -0.380 0.000 1.031 136 F CB 1.192 39.982 39.000 -0.349 0.000 1.234 136 F HN -0.047 nan 8.300 nan 0.000 0.445 137 V N 2.750 122.364 119.914 -0.501 0.000 2.357 137 V HA 0.353 4.473 4.120 0.000 0.000 0.284 137 V C 0.010 175.987 176.094 -0.195 0.000 1.018 137 V CA -0.712 61.178 62.300 -0.683 0.000 0.841 137 V CB 1.585 32.821 31.823 -0.978 0.000 0.991 137 V HN 0.678 nan 8.190 nan 0.000 0.437 138 T N 6.536 121.007 114.554 -0.139 0.000 2.749 138 T HA 0.358 4.708 4.350 0.000 0.000 0.295 138 T C 1.323 176.125 174.700 0.171 0.000 0.936 138 T CA -0.244 61.908 62.100 0.087 0.000 1.060 138 T CB 1.061 70.001 68.868 0.120 0.000 0.904 138 T HN 0.417 nan 8.240 nan 0.000 0.500 139 L N 1.977 123.370 121.223 0.283 0.000 2.109 139 L HA 0.174 4.514 4.340 0.000 0.000 0.207 139 L C 0.562 177.829 176.870 0.661 0.000 1.086 139 L CA 1.088 56.133 54.840 0.342 0.000 0.760 139 L CB 0.017 42.190 42.059 0.191 0.000 0.910 139 L HN 0.528 nan 8.230 nan 0.000 0.437 140 F N -0.878 119.332 119.950 0.433 0.000 2.716 140 F HA 0.287 4.814 4.527 0.000 0.000 0.354 140 F C -0.073 175.872 175.800 0.243 0.000 1.168 140 F CA -0.974 57.288 58.000 0.436 0.000 1.045 140 F CB 0.513 39.762 39.000 0.416 0.000 1.311 140 F HN -0.103 nan 8.300 nan 0.000 0.477 141 H N 6.378 125.256 119.070 -0.320 0.000 2.499 141 H HA 0.229 4.785 4.556 0.000 0.000 0.262 141 H C -0.463 174.469 175.328 -0.660 0.000 1.363 141 H CA 0.222 55.932 56.048 -0.563 0.000 1.072 141 H CB 0.008 29.582 29.762 -0.314 0.000 1.602 141 H HN 0.719 nan 8.280 nan 0.000 0.526 142 W N -0.141 120.472 121.300 -1.145 0.000 1.277 142 W HA -0.240 4.420 4.660 0.000 0.000 0.236 142 W C -0.230 176.153 176.519 -0.226 0.000 0.973 142 W CA 0.821 57.666 57.345 -0.834 0.000 0.390 142 W CB -2.031 27.206 29.460 -0.372 0.000 1.977 142 W HN 0.593 nan 8.180 nan 0.000 1.223 143 D N 1.460 121.916 120.400 0.093 0.000 2.713 143 D HA 0.375 5.015 4.640 0.000 0.000 0.229 143 D C 0.237 176.780 176.300 0.405 0.000 1.136 143 D CA -0.206 54.003 54.000 0.349 0.000 1.010 143 D CB -0.330 40.687 40.800 0.360 0.000 1.084 143 D HN 0.101 nan 8.370 nan 0.000 0.495 144 L N 1.312 122.819 121.223 0.473 0.000 2.410 144 L HA 0.299 4.639 4.340 0.000 0.000 0.273 144 L C -2.409 174.399 176.870 -0.103 0.000 1.152 144 L CA -1.558 53.421 54.840 0.233 0.000 0.855 144 L CB 0.484 42.694 42.059 0.252 0.000 1.129 144 L HN -0.045 nan 8.230 nan 0.000 0.463 145 P HA -0.039 nan 4.420 nan 0.000 0.262 145 P C -0.245 176.889 177.300 -0.276 0.000 1.182 145 P CA 0.207 63.097 63.100 -0.349 0.000 0.761 145 P CB 0.581 31.938 31.700 -0.571 0.000 0.795 146 Q N 3.147 122.840 119.800 -0.177 0.000 2.124 146 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 146 Q C 1.981 177.864 176.000 -0.196 0.000 0.977 146 Q CA 2.414 58.122 55.803 -0.159 0.000 0.850 146 Q CB -1.210 27.453 28.738 -0.125 0.000 0.901 146 Q HN 0.449 nan 8.270 nan 0.000 0.429 147 T N -0.546 113.890 114.554 -0.197 0.000 2.737 147 T HA -0.139 4.211 4.350 0.000 0.000 0.269 147 T C 1.566 176.093 174.700 -0.289 0.000 1.040 147 T CA 1.582 63.565 62.100 -0.196 0.000 1.142 147 T CB -0.196 68.582 68.868 -0.150 0.000 0.861 147 T HN 0.363 nan 8.240 nan 0.000 0.456 148 L N 0.315 121.303 121.223 -0.391 0.000 2.109 148 L HA -0.001 4.339 4.340 0.000 0.000 0.207 148 L C 2.882 179.329 176.870 -0.705 0.000 1.086 148 L CA 1.233 55.682 54.840 -0.651 0.000 0.760 148 L CB -0.579 41.116 42.059 -0.607 0.000 0.910 148 L HN 0.283 nan 8.230 nan 0.000 0.437 149 Q N 0.353 119.919 119.800 -0.389 0.000 2.124 149 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 149 Q C 1.636 177.518 176.000 -0.198 0.000 0.977 149 Q CA 1.638 57.302 55.803 -0.232 0.000 0.850 149 Q CB 0.021 28.685 28.738 -0.123 0.000 0.901 149 Q HN 0.376 nan 8.270 nan 0.000 0.429 150 D N -0.547 119.724 120.400 -0.215 0.000 2.249 150 D HA -0.072 4.568 4.640 0.000 0.000 0.205 150 D C 1.333 177.549 176.300 -0.140 0.000 0.962 150 D CA 0.707 54.616 54.000 -0.152 0.000 0.860 150 D CB 0.104 40.818 40.800 -0.143 0.000 0.955 150 D HN 0.444 nan 8.370 nan 0.000 0.505 151 E N -0.519 119.544 120.200 -0.229 0.000 2.076 151 E HA -0.116 4.234 4.350 0.000 0.000 0.190 151 E C 0.673 177.265 176.600 -0.014 0.000 0.979 151 E CA 0.795 57.118 56.400 -0.129 0.000 0.807 151 E CB 0.145 29.776 29.700 -0.116 0.000 0.761 151 E HN 0.470 nan 8.360 nan 0.000 0.454 152 Y N -2.829 117.463 120.300 -0.014 0.000 2.890 152 Y HA 0.391 4.941 4.550 0.000 0.000 0.266 152 Y C -0.529 175.389 175.900 0.029 0.000 1.090 152 Y CA -0.617 57.483 58.100 -0.001 0.000 1.258 152 Y CB 0.028 38.471 38.460 -0.028 0.000 1.346 152 Y HN -0.227 nan 8.280 nan 0.000 0.578 153 E N 0.984 121.198 120.200 0.024 0.000 2.442 153 E HA -0.175 4.176 4.350 0.000 0.000 0.256 153 E C 1.325 178.042 176.600 0.194 0.000 1.095 153 E CA 1.060 57.539 56.400 0.132 0.000 0.747 153 E CB -1.490 28.338 29.700 0.214 0.000 1.310 153 E HN 1.026 nan 8.360 nan 0.000 0.396 154 G N 0.350 109.144 108.800 -0.009 0.000 2.685 154 G HA2 -0.418 3.542 3.960 0.000 0.000 0.329 154 G HA3 -0.418 3.542 3.960 0.000 0.000 0.329 154 G C 0.709 175.717 174.900 0.180 0.000 1.271 154 G CA 0.772 45.901 45.100 0.049 0.000 1.003 154 G HN 0.269 nan 8.290 nan 0.000 0.549 155 F N 0.409 120.448 119.950 0.148 0.000 2.641 155 F HA 0.177 4.704 4.527 0.000 0.000 0.298 155 F C 2.511 178.393 175.800 0.137 0.000 1.146 155 F CA 1.102 59.156 58.000 0.090 0.000 1.464 155 F CB -0.154 38.843 39.000 -0.005 0.000 1.101 155 F HN 0.228 nan 8.300 nan 0.000 0.585 156 L N -0.587 120.792 121.223 0.261 0.000 2.291 156 L HA -0.028 4.312 4.340 0.000 0.000 0.214 156 L C 0.687 177.754 176.870 0.329 0.000 1.120 156 L CA 1.408 56.380 54.840 0.221 0.000 0.799 156 L CB -0.338 41.859 42.059 0.229 0.000 0.925 156 L HN -0.050 nan 8.230 nan 0.000 0.446 157 D N -1.224 119.275 120.400 0.165 0.000 2.342 157 D HA 0.244 4.884 4.640 0.000 0.000 0.243 157 D C -1.991 173.955 176.300 -0.590 0.000 1.019 157 D CA -1.883 52.060 54.000 -0.094 0.000 0.864 157 D CB 2.415 43.208 40.800 -0.012 0.000 1.315 157 D HN -0.095 nan 8.370 nan 0.000 0.468 158 P HA -0.085 nan 4.420 nan 0.000 0.234 158 P C 0.939 177.959 177.300 -0.466 0.000 1.167 158 P CA 0.782 63.476 63.100 -0.675 0.000 0.763 158 P CB 0.432 31.933 31.700 -0.332 0.000 0.835 159 Q N -0.667 118.788 119.800 -0.575 0.000 2.297 159 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 159 Q C 1.998 177.631 176.000 -0.612 0.000 0.981 159 Q CA 0.755 56.137 55.803 -0.703 0.000 0.876 159 Q CB -0.620 27.372 28.738 -1.243 0.000 0.921 159 Q HN 0.197 nan 8.270 nan 0.000 0.446 160 I N 0.375 120.617 120.570 -0.547 0.000 2.454 160 I HA -0.236 3.934 4.170 0.000 0.000 0.254 160 I C 1.618 177.632 176.117 -0.171 0.000 1.156 160 I CA 1.051 62.172 61.300 -0.299 0.000 1.433 160 I CB 0.011 37.651 38.000 -0.600 0.000 1.082 160 I HN 0.171 nan 8.210 nan 0.000 0.432 161 I N 0.225 120.705 120.570 -0.151 0.000 2.142 161 I HA -0.307 3.864 4.170 0.000 0.000 0.240 161 I C 2.020 178.166 176.117 0.048 0.000 1.078 161 I CA 1.639 62.942 61.300 0.004 0.000 1.343 161 I CB -0.616 37.379 38.000 -0.008 0.000 1.046 161 I HN 0.160 nan 8.210 nan 0.000 0.405 162 D N 0.556 120.952 120.400 -0.007 0.000 2.178 162 D HA -0.154 4.486 4.640 0.000 0.000 0.202 162 D C 1.795 178.131 176.300 0.060 0.000 0.974 162 D CA 1.094 55.100 54.000 0.010 0.000 0.841 162 D CB -0.302 40.488 40.800 -0.016 0.000 0.953 162 D HN 0.287 nan 8.370 nan 0.000 0.478 163 D N -0.441 120.034 120.400 0.124 0.000 2.144 163 D HA -0.118 4.522 4.640 0.000 0.000 0.200 163 D C 1.765 178.260 176.300 0.324 0.000 0.978 163 D CA 0.317 54.481 54.000 0.273 0.000 0.833 163 D CB -0.315 40.717 40.800 0.386 0.000 0.961 163 D HN 0.161 nan 8.370 nan 0.000 0.470 164 F N 2.009 122.025 119.950 0.111 0.000 2.186 164 F HA -0.083 4.444 4.527 0.000 0.000 0.299 164 F C 2.137 177.845 175.800 -0.154 0.000 1.090 164 F CA 1.202 59.159 58.000 -0.072 0.000 1.307 164 F CB -0.092 38.914 39.000 0.011 0.000 1.019 164 F HN -0.208 nan 8.300 nan 0.000 0.489 165 K N 0.142 120.462 120.400 -0.133 0.000 2.026 165 K HA -0.200 4.120 4.320 0.000 0.000 0.208 165 K C 1.756 178.192 176.600 -0.273 0.000 1.048 165 K CA 2.027 58.165 56.287 -0.248 0.000 0.929 165 K CB -0.370 32.078 32.500 -0.086 0.000 0.713 165 K HN 0.159 nan 8.250 nan 0.000 0.439 166 D N -0.312 120.002 120.400 -0.144 0.000 2.144 166 D HA -0.182 4.458 4.640 0.000 0.000 0.199 166 D C 1.708 177.889 176.300 -0.198 0.000 0.984 166 D CA 0.956 54.887 54.000 -0.115 0.000 0.834 166 D CB -0.301 40.495 40.800 -0.007 0.000 0.955 166 D HN 0.346 nan 8.370 nan 0.000 0.465 167 Y N 1.626 121.664 120.300 -0.437 0.000 2.163 167 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 167 Y C 2.205 177.659 175.900 -0.744 0.000 1.136 167 Y CA 1.526 59.240 58.100 -0.643 0.000 1.147 167 Y CB -0.538 37.185 38.460 -1.229 0.000 0.987 167 Y HN -0.066 nan 8.280 nan 0.000 0.509 168 A N 0.268 122.359 122.820 -1.216 0.000 1.902 168 A HA -0.231 4.089 4.320 0.000 0.000 0.217 168 A C 2.133 178.771 177.584 -1.576 0.000 1.181 168 A CA 1.969 53.040 52.037 -1.610 0.000 0.623 168 A CB -1.157 16.956 19.000 -1.477 0.000 0.818 168 A HN 0.612 nan 8.150 nan 0.000 0.443 169 D N -0.092 119.803 120.400 -0.842 0.000 2.104 169 D HA -0.177 4.463 4.640 0.000 0.000 0.194 169 D C 1.835 177.868 176.300 -0.445 0.000 0.994 169 D CA 1.658 55.389 54.000 -0.449 0.000 0.830 169 D CB -0.341 40.375 40.800 -0.139 0.000 0.959 169 D HN 0.284 nan 8.370 nan 0.000 0.452 170 L N 0.629 121.598 121.223 -0.422 0.000 2.017 170 L HA -0.152 4.188 4.340 0.000 0.000 0.208 170 L C 2.599 179.207 176.870 -0.437 0.000 1.073 170 L CA 1.733 56.385 54.840 -0.314 0.000 0.745 170 L CB -0.885 41.052 42.059 -0.203 0.000 0.894 170 L HN 0.166 nan 8.230 nan 0.000 0.432 171 C N -0.530 118.387 119.300 -0.638 0.000 2.429 171 C HA -0.152 4.308 4.460 0.000 0.000 0.277 171 C C 2.505 177.274 174.990 -0.368 0.000 1.262 171 C CA 0.599 59.345 59.018 -0.452 0.000 1.733 171 C CB -1.419 25.915 27.740 -0.677 0.000 2.010 171 C HN 0.581 nan 8.230 nan 0.000 0.483 172 F N 1.257 120.786 119.950 -0.701 0.000 2.146 172 F HA -0.086 4.441 4.527 0.000 0.000 0.298 172 F C 2.443 177.973 175.800 -0.452 0.000 1.096 172 F CA 1.477 59.011 58.000 -0.776 0.000 1.275 172 F CB -1.374 36.705 39.000 -1.535 0.000 1.008 172 F HN 0.363 nan 8.300 nan 0.000 0.480 173 E N 0.294 120.375 120.200 -0.198 0.000 2.051 173 E HA -0.204 4.146 4.350 0.000 0.000 0.192 173 E C 2.000 178.586 176.600 -0.023 0.000 0.991 173 E CA 1.496 57.926 56.400 0.051 0.000 0.799 173 E CB 0.051 29.781 29.700 0.050 0.000 0.748 173 E HN 0.295 nan 8.360 nan 0.000 0.449 174 E N -0.597 119.444 120.200 -0.265 0.000 2.076 174 E HA -0.094 4.256 4.350 0.000 0.000 0.190 174 E C 1.615 178.036 176.600 -0.299 0.000 0.979 174 E CA 0.890 57.012 56.400 -0.463 0.000 0.807 174 E CB 0.006 28.974 29.700 -1.219 0.000 0.761 174 E HN 0.368 nan 8.360 nan 0.000 0.454 175 F N -0.900 119.196 119.950 0.242 0.000 2.746 175 F HA 0.326 4.853 4.527 0.000 0.000 0.313 175 F C 2.075 178.073 175.800 0.330 0.000 1.095 175 F CA 0.101 58.276 58.000 0.292 0.000 1.224 175 F CB -0.322 38.836 39.000 0.262 0.000 1.060 175 F HN -0.032 nan 8.300 nan 0.000 0.584 176 G N -0.058 109.056 108.800 0.523 0.000 2.509 176 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 176 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 176 G C 1.262 176.330 174.900 0.279 0.000 1.124 176 G CA 0.716 46.120 45.100 0.507 0.000 0.776 176 G HN 0.163 nan 8.290 nan 0.000 0.547 177 D N 0.399 120.940 120.400 0.236 0.000 2.264 177 D HA -0.015 4.625 4.640 0.000 0.000 0.208 177 D C 2.340 178.718 176.300 0.130 0.000 0.966 177 D CA 0.904 55.002 54.000 0.163 0.000 0.864 177 D CB 0.288 41.181 40.800 0.155 0.000 0.933 177 D HN 0.300 nan 8.370 nan 0.000 0.499 178 S N -0.635 115.157 115.700 0.154 0.000 2.527 178 S HA 0.099 4.569 4.470 0.000 0.000 0.227 178 S C 0.800 175.410 174.600 0.017 0.000 1.059 178 S CA -0.279 57.978 58.200 0.096 0.000 0.919 178 S CB 1.430 64.710 63.200 0.133 0.000 0.805 178 S HN -0.066 nan 8.310 nan 0.000 0.500 179 V N 3.658 123.561 119.914 -0.018 0.000 2.406 179 V HA 0.321 4.441 4.120 0.000 0.000 0.272 179 V C 0.473 176.374 176.094 -0.320 0.000 1.043 179 V CA -0.053 62.066 62.300 -0.301 0.000 0.915 179 V CB 1.335 32.742 31.823 -0.694 0.000 0.988 179 V HN 0.173 nan 8.190 nan 0.000 0.466 180 K N 3.761 123.924 120.400 -0.396 0.000 2.402 180 K HA 0.262 4.582 4.320 0.000 0.000 0.204 180 K C -0.828 175.331 176.600 -0.735 0.000 1.056 180 K CA 0.211 56.250 56.287 -0.413 0.000 1.069 180 K CB 0.741 33.003 32.500 -0.397 0.000 0.888 180 K HN 0.623 nan 8.250 nan 0.000 0.546 181 Y N -0.354 119.543 120.300 -0.671 0.000 2.329 181 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 181 Y C -0.897 174.678 175.900 -0.541 0.000 0.992 181 Y CA -1.014 56.716 58.100 -0.617 0.000 1.151 181 Y CB 1.143 38.842 38.460 -1.267 0.000 1.150 181 Y HN -0.102 nan 8.280 nan 0.000 0.450 182 W N 4.722 126.032 121.300 0.018 0.000 2.632 182 W HA 0.700 5.360 4.660 0.000 0.000 0.328 182 W C -1.393 175.178 176.519 0.086 0.000 1.044 182 W CA -0.783 56.542 57.345 -0.033 0.000 1.225 182 W CB 1.468 30.794 29.460 -0.222 0.000 1.396 182 W HN 0.112 nan 8.180 nan 0.000 0.499 183 L N 2.796 124.220 121.223 0.335 0.000 2.329 183 L HA 0.391 4.732 4.340 0.000 0.000 0.279 183 L C 1.240 178.260 176.870 0.249 0.000 1.014 183 L CA -0.407 54.574 54.840 0.234 0.000 0.814 183 L CB 1.083 43.254 42.059 0.188 0.000 1.257 183 L HN 0.732 nan 8.230 nan 0.000 0.424 184 T N 0.649 115.354 114.554 0.253 0.000 2.764 184 T HA 0.259 4.609 4.350 0.000 0.000 0.243 184 T C 0.801 175.763 174.700 0.436 0.000 1.065 184 T CA 0.422 62.755 62.100 0.387 0.000 1.219 184 T CB 0.029 69.203 68.868 0.509 0.000 0.918 184 T HN 0.299 nan 8.240 nan 0.000 0.409 185 I N 2.458 123.203 120.570 0.292 0.000 2.406 185 I HA 0.374 4.544 4.170 0.000 0.000 0.290 185 I C -0.524 175.604 176.117 0.018 0.000 0.999 185 I CA -0.952 60.474 61.300 0.210 0.000 1.124 185 I CB 1.589 39.647 38.000 0.096 0.000 1.289 185 I HN 0.246 nan 8.210 nan 0.000 0.441 186 N N 5.732 124.374 118.700 -0.097 0.000 2.483 186 N HA 0.013 4.753 4.740 0.000 0.000 0.264 186 N C -0.567 174.861 175.510 -0.136 0.000 1.197 186 N CA 0.432 53.284 53.050 -0.329 0.000 0.927 186 N CB 0.400 38.239 38.487 -1.080 0.000 1.065 186 N HN 0.485 nan 8.380 nan 0.000 0.461 187 Q N 2.046 121.753 119.800 -0.155 0.000 2.383 187 Q HA -0.229 4.112 4.340 0.000 0.000 0.359 187 Q C 0.611 176.491 176.000 -0.200 0.000 1.291 187 Q CA 0.123 55.862 55.803 -0.106 0.000 1.076 187 Q CB -0.896 27.880 28.738 0.064 0.000 1.193 187 Q HN 0.710 nan 8.270 nan 0.000 0.302 188 L N 0.603 121.547 121.223 -0.465 0.000 2.081 188 L HA -0.253 4.087 4.340 0.000 0.000 0.212 188 L C 2.012 178.266 176.870 -1.028 0.000 1.080 188 L CA 2.009 56.322 54.840 -0.878 0.000 0.754 188 L CB -0.456 40.730 42.059 -1.456 0.000 0.893 188 L HN 0.650 nan 8.230 nan 0.000 0.433 189 Y N 0.135 119.889 120.300 -0.911 0.000 2.352 189 Y HA -0.217 4.333 4.550 0.000 0.000 0.292 189 Y C 2.635 178.351 175.900 -0.307 0.000 1.136 189 Y CA 1.476 59.282 58.100 -0.489 0.000 1.227 189 Y CB 0.014 38.243 38.460 -0.386 0.000 0.991 189 Y HN 0.105 nan 8.280 nan 0.000 0.545 190 S N -0.659 114.934 115.700 -0.179 0.000 2.345 190 S HA -0.177 4.293 4.470 0.000 0.000 0.220 190 S C 2.082 176.387 174.600 -0.492 0.000 1.031 190 S CA 1.443 59.485 58.200 -0.264 0.000 0.996 190 S CB -0.768 62.289 63.200 -0.237 0.000 0.882 190 S HN 0.303 nan 8.310 nan 0.000 0.445 191 V N 3.156 122.722 119.914 -0.579 0.000 2.295 191 V HA -0.102 4.018 4.120 0.000 0.000 0.246 191 V C -0.750 175.200 176.094 -0.239 0.000 1.049 191 V CA 1.734 63.738 62.300 -0.493 0.000 1.024 191 V CB -1.821 29.745 31.823 -0.427 0.000 0.648 191 V HN 0.322 nan 8.190 nan 0.000 0.447 192 P HA -0.175 nan 4.420 nan 0.000 0.215 192 P C 1.962 179.170 177.300 -0.153 0.000 1.157 192 P CA 2.613 65.584 63.100 -0.215 0.000 0.874 192 P CB -0.309 31.203 31.700 -0.312 0.000 0.790 193 T N -2.720 111.669 114.554 -0.275 0.000 2.814 193 T HA 0.006 4.356 4.350 0.000 0.000 0.254 193 T C 1.867 176.469 174.700 -0.164 0.000 1.037 193 T CA 0.692 62.652 62.100 -0.232 0.000 1.143 193 T CB -0.691 67.939 68.868 -0.398 0.000 0.866 193 T HN 0.048 nan 8.240 nan 0.000 0.431 194 R N 0.875 121.255 120.500 -0.200 0.000 2.161 194 R HA 0.261 4.601 4.340 0.000 0.000 0.213 194 R C 2.851 178.986 176.300 -0.275 0.000 1.055 194 R CA 0.870 56.854 56.100 -0.192 0.000 0.996 194 R CB -0.385 29.798 30.300 -0.196 0.000 0.901 194 R HN 0.542 nan 8.270 nan 0.000 0.456 195 G N -0.745 107.869 108.800 -0.310 0.000 2.492 195 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 195 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 195 G C 0.617 175.239 174.900 -0.463 0.000 1.147 195 G CA 0.282 45.118 45.100 -0.439 0.000 0.809 195 G HN 0.251 nan 8.290 nan 0.000 0.533 196 Y N -0.476 119.679 120.300 -0.242 0.000 2.563 196 Y HA 0.368 4.918 4.550 0.000 0.000 0.250 196 Y C 2.033 177.831 175.900 -0.171 0.000 1.126 196 Y CA -0.157 57.828 58.100 -0.190 0.000 1.231 196 Y CB 1.109 39.480 38.460 -0.149 0.000 1.288 196 Y HN 0.169 nan 8.280 nan 0.000 0.537 197 G N -0.711 108.056 108.800 -0.054 0.000 2.894 197 G HA2 -0.045 3.915 3.960 0.000 0.000 0.202 197 G HA3 -0.045 3.915 3.960 0.000 0.000 0.202 197 G C 1.513 176.358 174.900 -0.093 0.000 1.130 197 G CA 0.691 45.742 45.100 -0.081 0.000 0.820 197 G HN 0.234 nan 8.290 nan 0.000 0.647 198 S N -0.233 115.411 115.700 -0.094 0.000 2.486 198 S HA 0.454 4.924 4.470 0.000 0.000 0.220 198 S C 1.681 176.224 174.600 -0.095 0.000 1.011 198 S CA 1.268 59.423 58.200 -0.075 0.000 0.921 198 S CB 0.332 63.510 63.200 -0.036 0.000 0.785 198 S HN 1.771 nan 8.310 nan 0.000 0.517 199 A N 0.557 123.289 122.820 -0.147 0.000 2.969 199 A HA -0.127 4.193 4.320 0.000 0.000 0.252 199 A C 1.022 178.555 177.584 -0.085 0.000 1.377 199 A CA 0.994 52.923 52.037 -0.181 0.000 0.859 199 A CB -2.673 16.214 19.000 -0.189 0.000 1.077 199 A HN 0.564 nan 8.150 nan 0.000 0.671 200 L N -1.034 120.148 121.223 -0.068 0.000 2.313 200 L HA 0.104 4.444 4.340 0.000 0.000 0.214 200 L C 0.635 177.527 176.870 0.036 0.000 1.119 200 L CA 0.897 55.770 54.840 0.055 0.000 0.809 200 L CB -0.096 42.001 42.059 0.063 0.000 0.933 200 L HN 0.472 nan 8.230 nan 0.000 0.449 201 D N -1.021 119.157 120.400 -0.369 0.000 2.423 201 D HA 0.490 5.130 4.640 0.000 0.000 0.235 201 D C -0.281 174.971 176.300 -1.747 0.000 1.011 201 D CA -0.391 53.136 54.000 -0.787 0.000 0.963 201 D CB 1.474 42.024 40.800 -0.418 0.000 1.349 201 D HN -0.044 nan 8.370 nan 0.000 0.508 202 A N 1.312 122.671 122.820 -2.435 0.000 2.483 202 A HA 0.314 4.634 4.320 0.000 0.000 0.238 202 A C -1.510 175.500 177.584 -0.957 0.000 1.070 202 A CA -0.509 50.429 52.037 -1.832 0.000 0.770 202 A CB 0.044 17.915 19.000 -1.881 0.000 1.008 202 A HN 0.449 nan 8.150 nan 0.000 0.497 203 P HA 0.110 nan 4.420 nan 0.000 0.245 203 P C 0.719 177.875 177.300 -0.240 0.000 1.206 203 P CA 1.083 63.911 63.100 -0.453 0.000 0.781 203 P CB 0.262 31.805 31.700 -0.261 0.000 0.994 204 G N 0.486 108.986 108.800 -0.500 0.000 2.203 204 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 204 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 204 G C -0.167 174.547 174.900 -0.309 0.000 1.058 204 G CA -0.586 44.371 45.100 -0.239 0.000 0.781 204 G HN 0.324 nan 8.290 nan 0.000 0.496 205 R N -0.739 119.468 120.500 -0.490 0.000 2.540 205 R HA 0.839 5.179 4.340 0.000 0.000 0.287 205 R C 0.602 176.718 176.300 -0.308 0.000 0.980 205 R CA 0.192 55.984 56.100 -0.513 0.000 0.966 205 R CB 1.589 31.545 30.300 -0.572 0.000 1.106 205 R HN 1.046 nan 8.270 nan 0.000 0.480 206 c N -1.725 116.730 118.600 -0.242 0.000 3.167 206 c HA 0.388 4.958 4.570 0.000 0.000 0.348 206 c C -0.559 173.467 174.090 -0.106 0.000 1.394 206 c CA -1.099 55.145 56.329 -0.143 0.000 1.204 206 c CB 0.943 43.370 42.510 -0.137 0.000 1.467 206 c HN 0.731 nan 8.230 nan 0.000 0.446 207 S N 2.097 117.757 115.700 -0.067 0.000 2.576 207 S HA 0.395 4.865 4.470 0.000 0.000 0.276 207 S C -1.653 172.920 174.600 -0.043 0.000 1.339 207 S CA -0.204 57.970 58.200 -0.043 0.000 1.039 207 S CB 1.178 64.367 63.200 -0.019 0.000 0.902 207 S HN 0.766 nan 8.310 nan 0.000 0.516 208 P HA -0.141 nan 4.420 nan 0.000 0.216 208 P C 1.583 178.872 177.300 -0.018 0.000 1.153 208 P CA 1.500 64.586 63.100 -0.023 0.000 0.858 208 P CB -0.195 31.497 31.700 -0.013 0.000 0.789 209 T N -4.759 109.787 114.554 -0.013 0.000 3.081 209 T HA 0.055 4.405 4.350 0.000 0.000 0.255 209 T C 1.666 176.357 174.700 -0.014 0.000 1.113 209 T CA 0.241 62.336 62.100 -0.009 0.000 1.082 209 T CB -1.087 67.779 68.868 -0.003 0.000 0.939 209 T HN -0.149 nan 8.240 nan 0.000 0.506 210 V N 1.511 121.412 119.914 -0.023 0.000 2.270 210 V HA 0.072 4.192 4.120 0.000 0.000 0.245 210 V C 0.829 176.904 176.094 -0.032 0.000 1.043 210 V CA 1.714 63.996 62.300 -0.030 0.000 1.014 210 V CB -0.333 31.464 31.823 -0.044 0.000 0.645 210 V HN 0.634 nan 8.190 nan 0.000 0.447 211 D N -1.764 118.611 120.400 -0.041 0.000 2.470 211 D HA 0.259 4.899 4.640 0.000 0.000 0.233 211 D C -2.445 173.832 176.300 -0.038 0.000 1.372 211 D CA -1.755 52.220 54.000 -0.042 0.000 0.994 211 D CB 2.009 42.770 40.800 -0.065 0.000 1.377 211 D HN -0.018 nan 8.370 nan 0.000 0.586 212 P HA -0.002 nan 4.420 nan 0.000 0.228 212 P C 0.860 178.169 177.300 0.015 0.000 1.151 212 P CA 0.597 63.696 63.100 -0.002 0.000 0.770 212 P CB 0.415 32.119 31.700 0.007 0.000 0.786 213 S N -1.805 113.901 115.700 0.009 0.000 2.528 213 S HA 0.002 4.472 4.470 0.000 0.000 0.219 213 S C 0.849 175.479 174.600 0.050 0.000 0.985 213 S CA 0.004 58.242 58.200 0.063 0.000 0.914 213 S CB -0.706 62.518 63.200 0.040 0.000 0.776 213 S HN 0.206 nan 8.310 nan 0.000 0.526 214 c N 2.684 121.252 118.600 -0.054 0.000 2.657 214 c HA 0.064 4.634 4.570 0.000 0.000 0.420 214 c C 1.912 176.024 174.090 0.038 0.000 1.323 214 c CA -0.542 55.731 56.329 -0.092 0.000 1.894 214 c CB -1.091 41.310 42.510 -0.181 0.000 2.681 214 c HN 0.737 nan 8.230 nan 0.000 0.613 215 Y N 1.444 121.786 120.300 0.070 0.000 2.457 215 Y HA 0.434 4.984 4.550 0.000 0.000 0.292 215 Y C 0.747 176.664 175.900 0.029 0.000 1.125 215 Y CA 0.727 58.872 58.100 0.076 0.000 1.254 215 Y CB -0.300 38.221 38.460 0.101 0.000 1.012 215 Y HN 0.779 nan 8.280 nan 0.000 0.555 216 A N -0.856 121.696 122.820 -0.447 0.000 2.438 216 A HA 0.723 5.043 4.320 0.000 0.000 0.301 216 A C -0.216 177.162 177.584 -0.344 0.000 1.101 216 A CA -0.318 51.535 52.037 -0.306 0.000 0.621 216 A CB 0.379 19.239 19.000 -0.232 0.000 1.350 216 A HN 1.193 nan 8.150 nan 0.000 0.496 217 G N -0.551 108.138 108.800 -0.185 0.000 2.371 217 G HA2 0.458 4.418 3.960 0.000 0.000 0.663 217 G HA3 0.458 4.418 3.960 0.000 0.000 0.663 217 G C -1.467 173.401 174.900 -0.053 0.000 1.311 217 G CA 0.038 45.067 45.100 -0.120 0.000 0.985 217 G HN 2.019 nan 8.290 nan 0.000 0.566 218 N N -0.654 118.035 118.700 -0.018 0.000 2.655 218 N HA 0.399 5.139 4.740 0.000 0.000 0.277 218 N C 0.850 176.365 175.510 0.008 0.000 1.177 218 N CA 0.176 53.226 53.050 0.000 0.000 0.882 218 N CB 1.593 40.091 38.487 0.018 0.000 1.481 218 N HN 0.455 nan 8.380 nan 0.000 0.547 219 S N 0.865 116.558 115.700 -0.012 0.000 2.447 219 S HA -0.052 4.418 4.470 0.000 0.000 0.233 219 S C 1.505 176.086 174.600 -0.031 0.000 1.006 219 S CA 0.850 59.028 58.200 -0.037 0.000 0.957 219 S CB 0.182 63.343 63.200 -0.065 0.000 0.773 219 S HN 0.587 nan 8.310 nan 0.000 0.507 220 S N 0.899 116.626 115.700 0.045 0.000 2.425 220 S HA -0.037 4.434 4.470 0.000 0.000 0.225 220 S C 2.244 176.960 174.600 0.194 0.000 1.024 220 S CA 1.339 59.634 58.200 0.158 0.000 0.951 220 S CB -0.118 63.241 63.200 0.265 0.000 0.796 220 S HN 0.849 nan 8.310 nan 0.000 0.498 221 T N -0.346 114.284 114.554 0.126 0.000 3.038 221 T HA 0.242 4.592 4.350 0.000 0.000 0.244 221 T C 1.457 176.219 174.700 0.103 0.000 1.016 221 T CA 0.052 62.240 62.100 0.146 0.000 1.098 221 T CB -0.276 68.635 68.868 0.072 0.000 0.954 221 T HN 0.202 nan 8.240 nan 0.000 0.469 222 E N 2.263 122.486 120.200 0.039 0.000 2.085 222 E HA -0.064 4.286 4.350 0.000 0.000 0.194 222 E C -0.648 175.892 176.600 -0.100 0.000 0.994 222 E CA 1.386 57.782 56.400 -0.006 0.000 0.801 222 E CB -1.163 28.589 29.700 0.087 0.000 0.743 222 E HN 0.449 nan 8.360 nan 0.000 0.453 223 P HA -0.187 nan 4.420 nan 0.000 0.216 223 P C 0.796 178.032 177.300 -0.107 0.000 1.153 223 P CA 1.331 64.327 63.100 -0.175 0.000 0.858 223 P CB -0.106 31.427 31.700 -0.278 0.000 0.789 224 Y N -1.162 119.204 120.300 0.110 0.000 2.220 224 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 224 Y C 2.361 178.250 175.900 -0.017 0.000 1.129 224 Y CA 0.801 58.960 58.100 0.099 0.000 1.161 224 Y CB -1.317 37.089 38.460 -0.090 0.000 0.997 224 Y HN -0.104 nan 8.280 nan 0.000 0.522 225 I N -1.100 119.478 120.570 0.014 0.000 2.179 225 I HA -0.270 3.900 4.170 0.000 0.000 0.242 225 I C 2.142 178.107 176.117 -0.253 0.000 1.088 225 I CA 1.080 62.277 61.300 -0.172 0.000 1.357 225 I CB -0.575 37.340 38.000 -0.141 0.000 1.051 225 I HN 0.016 nan 8.210 nan 0.000 0.409 226 V N 0.999 120.785 119.914 -0.213 0.000 2.343 226 V HA -0.281 3.839 4.120 0.000 0.000 0.247 226 V C 2.727 178.781 176.094 -0.067 0.000 1.051 226 V CA 1.926 64.100 62.300 -0.211 0.000 1.036 226 V CB -1.002 30.458 31.823 -0.604 0.000 0.654 226 V HN 0.492 nan 8.190 nan 0.000 0.451 227 A N -0.570 122.223 122.820 -0.045 0.000 1.908 227 A HA -0.329 3.991 4.320 0.000 0.000 0.218 227 A C 2.103 179.810 177.584 0.206 0.000 1.181 227 A CA 2.495 54.550 52.037 0.030 0.000 0.627 227 A CB -0.861 18.028 19.000 -0.184 0.000 0.818 227 A HN 0.714 nan 8.150 nan 0.000 0.445 228 H N -1.029 118.098 119.070 0.096 0.000 2.321 228 H HA -0.133 4.423 4.556 0.000 0.000 0.300 228 H C 1.916 177.351 175.328 0.178 0.000 1.087 228 H CA 2.299 58.420 56.048 0.123 0.000 1.319 228 H CB -0.345 29.370 29.762 -0.078 0.000 1.379 228 H HN 0.763 nan 8.280 nan 0.000 0.501 229 H N -0.685 118.520 119.070 0.224 0.000 2.423 229 H HA -0.085 4.471 4.556 0.000 0.000 0.297 229 H C 2.259 177.747 175.328 0.267 0.000 1.075 229 H CA 0.813 56.976 56.048 0.192 0.000 1.342 229 H CB 0.255 30.134 29.762 0.195 0.000 1.395 229 H HN 0.502 nan 8.280 nan 0.000 0.530 230 Q N 0.519 120.532 119.800 0.356 0.000 2.061 230 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 230 Q C 2.321 178.464 176.000 0.237 0.000 0.984 230 Q CA 1.227 57.156 55.803 0.211 0.000 0.846 230 Q CB -0.025 28.660 28.738 -0.089 0.000 0.902 230 Q HN 0.492 nan 8.270 nan 0.000 0.421 231 L N 0.222 121.590 121.223 0.241 0.000 2.046 231 L HA -0.210 4.130 4.340 0.000 0.000 0.208 231 L C 2.313 179.348 176.870 0.276 0.000 1.077 231 L CA 0.938 55.935 54.840 0.262 0.000 0.747 231 L CB -0.360 41.871 42.059 0.286 0.000 0.896 231 L HN 0.241 nan 8.230 nan 0.000 0.432 232 L N -0.648 120.712 121.223 0.227 0.000 2.046 232 L HA -0.194 4.146 4.340 0.000 0.000 0.208 232 L C 2.865 179.865 176.870 0.217 0.000 1.077 232 L CA 1.194 56.151 54.840 0.195 0.000 0.747 232 L CB -0.780 41.376 42.059 0.161 0.000 0.896 232 L HN 0.244 nan 8.230 nan 0.000 0.432 233 A N -0.295 122.694 122.820 0.281 0.000 1.902 233 A HA -0.295 4.025 4.320 0.000 0.000 0.217 233 A C 2.130 179.983 177.584 0.448 0.000 1.181 233 A CA 1.929 54.181 52.037 0.358 0.000 0.623 233 A CB -0.916 18.325 19.000 0.402 0.000 0.818 233 A HN 0.591 nan 8.150 nan 0.000 0.443 234 H N 0.055 119.328 119.070 0.339 0.000 2.319 234 H HA -0.038 4.518 4.556 0.000 0.000 0.297 234 H C 2.000 177.443 175.328 0.192 0.000 1.097 234 H CA 2.354 58.581 56.048 0.299 0.000 1.285 234 H CB -0.270 29.604 29.762 0.187 0.000 1.368 234 H HN 0.366 nan 8.280 nan 0.000 0.495 235 A N 0.091 122.922 122.820 0.019 0.000 2.014 235 A HA -0.076 4.244 4.320 0.000 0.000 0.218 235 A C 2.285 179.833 177.584 -0.061 0.000 1.163 235 A CA 1.523 53.512 52.037 -0.080 0.000 0.652 235 A CB -0.469 18.576 19.000 0.075 0.000 0.808 235 A HN 0.454 nan 8.150 nan 0.000 0.449 236 K N -0.234 120.174 120.400 0.012 0.000 2.057 236 K HA -0.030 4.290 4.320 0.000 0.000 0.206 236 K C 1.627 178.214 176.600 -0.021 0.000 1.050 236 K CA 1.645 57.939 56.287 0.012 0.000 0.935 236 K CB -0.416 32.113 32.500 0.049 0.000 0.715 236 K HN 0.157 nan 8.250 nan 0.000 0.439 237 V N 0.013 119.900 119.914 -0.045 0.000 2.427 237 V HA -0.187 3.933 4.120 0.000 0.000 0.248 237 V C 2.167 178.241 176.094 -0.032 0.000 1.051 237 V CA 1.483 63.730 62.300 -0.088 0.000 1.048 237 V CB -0.139 31.547 31.823 -0.229 0.000 0.666 237 V HN 0.139 nan 8.190 nan 0.000 0.456 238 V N 0.547 120.379 119.914 -0.136 0.000 2.343 238 V HA -0.308 3.812 4.120 0.000 0.000 0.247 238 V C 2.286 178.362 176.094 -0.031 0.000 1.051 238 V CA 2.496 64.727 62.300 -0.114 0.000 1.036 238 V CB -0.679 31.012 31.823 -0.220 0.000 0.654 238 V HN 0.687 nan 8.190 nan 0.000 0.451 239 D N -0.186 120.188 120.400 -0.043 0.000 2.117 239 D HA -0.209 4.431 4.640 0.000 0.000 0.197 239 D C 2.014 178.309 176.300 -0.008 0.000 0.987 239 D CA 1.482 55.465 54.000 -0.028 0.000 0.829 239 D CB -0.135 40.649 40.800 -0.026 0.000 0.961 239 D HN 0.292 nan 8.370 nan 0.000 0.460 240 L N -0.337 120.902 121.223 0.027 0.000 1.989 240 L HA -0.180 4.160 4.340 0.000 0.000 0.211 240 L C 2.112 179.050 176.870 0.114 0.000 1.071 240 L CA 1.793 56.682 54.840 0.082 0.000 0.749 240 L CB -1.223 40.917 42.059 0.135 0.000 0.890 240 L HN 0.213 nan 8.230 nan 0.000 0.431 241 Y N 0.544 120.787 120.300 -0.095 0.000 2.128 241 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 241 Y C 2.610 178.385 175.900 -0.208 0.000 1.154 241 Y CA 2.073 59.950 58.100 -0.371 0.000 1.149 241 Y CB -0.137 37.868 38.460 -0.758 0.000 0.976 241 Y HN 0.194 nan 8.280 nan 0.000 0.505 242 R N -0.331 120.080 120.500 -0.148 0.000 2.200 242 R HA -0.015 4.325 4.340 0.000 0.000 0.208 242 R C 1.996 178.194 176.300 -0.172 0.000 1.033 242 R CA 1.048 57.038 56.100 -0.184 0.000 1.000 242 R CB -0.032 30.224 30.300 -0.074 0.000 0.906 242 R HN 0.329 nan 8.270 nan 0.000 0.462 243 K N -0.199 120.122 120.400 -0.132 0.000 2.202 243 K HA 0.082 4.402 4.320 0.000 0.000 0.201 243 K C 1.122 177.623 176.600 -0.165 0.000 1.051 243 K CA 0.602 56.815 56.287 -0.122 0.000 0.977 243 K CB 0.277 32.727 32.500 -0.083 0.000 0.792 243 K HN 0.013 nan 8.250 nan 0.000 0.469 244 N N -0.664 117.908 118.700 -0.213 0.000 2.294 244 N HA 0.040 4.780 4.740 0.000 0.000 0.186 244 N C -0.042 175.061 175.510 -0.678 0.000 1.107 244 N CA 0.586 53.400 53.050 -0.393 0.000 0.884 244 N CB 0.589 38.826 38.487 -0.418 0.000 1.030 244 N HN 0.112 nan 8.380 nan 0.000 0.482 245 Y N -0.690 119.400 120.300 -0.349 0.000 2.715 245 Y HA 0.245 4.795 4.550 0.000 0.000 0.255 245 Y C 1.733 177.154 175.900 -0.799 0.000 1.139 245 Y CA -0.315 57.419 58.100 -0.610 0.000 1.151 245 Y CB 0.472 38.449 38.460 -0.806 0.000 1.201 245 Y HN -0.108 nan 8.280 nan 0.000 0.556 246 T N -0.461 113.848 114.554 -0.407 0.000 2.962 246 T HA -0.187 4.163 4.350 0.000 0.000 0.270 246 T C 1.967 176.530 174.700 -0.230 0.000 1.088 246 T CA 1.969 63.873 62.100 -0.326 0.000 1.127 246 T CB -0.221 68.532 68.868 -0.192 0.000 0.883 246 T HN 0.653 nan 8.240 nan 0.000 0.493 247 H N 0.003 118.974 119.070 -0.165 0.000 2.521 247 H HA 0.078 4.634 4.556 0.000 0.000 0.286 247 H C 1.732 177.024 175.328 -0.060 0.000 1.034 247 H CA 0.814 56.803 56.048 -0.100 0.000 1.278 247 H CB -0.363 29.346 29.762 -0.089 0.000 1.386 247 H HN 0.515 nan 8.280 nan 0.000 0.567 248 Q N 0.614 120.108 119.800 -0.510 0.000 2.435 248 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 248 Q C 1.099 177.027 176.000 -0.120 0.000 0.956 248 Q CA 0.426 56.083 55.803 -0.242 0.000 0.917 248 Q CB 0.358 28.964 28.738 -0.220 0.000 0.997 248 Q HN 0.768 nan 8.270 nan 0.000 0.497 249 G N 0.655 109.374 108.800 -0.136 0.000 2.198 249 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 249 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 249 G C 0.222 175.069 174.900 -0.087 0.000 1.025 249 G CA 0.053 45.101 45.100 -0.088 0.000 0.769 249 G HN 0.519 nan 8.290 nan 0.000 0.507 250 G N -1.194 107.585 108.800 -0.034 0.000 2.820 250 G HA2 0.746 4.706 3.960 0.000 0.000 0.291 250 G HA3 0.746 4.706 3.960 0.000 0.000 0.291 250 G C -0.417 174.559 174.900 0.126 0.000 1.323 250 G CA -0.769 44.324 45.100 -0.012 0.000 1.055 250 G HN 0.385 nan 8.290 nan 0.000 0.520 251 K N -0.935 119.495 120.400 0.049 0.000 2.435 251 K HA 0.638 4.958 4.320 0.000 0.000 0.251 251 K C -1.422 175.345 176.600 0.278 0.000 0.954 251 K CA -0.613 55.804 56.287 0.216 0.000 0.820 251 K CB 3.003 35.621 32.500 0.197 0.000 1.292 251 K HN 0.399 nan 8.250 nan 0.000 0.436 252 I N -0.024 120.668 120.570 0.203 0.000 2.769 252 I HA 0.708 4.878 4.170 0.000 0.000 0.298 252 I C -1.094 174.861 176.117 -0.270 0.000 1.128 252 I CA -0.265 61.021 61.300 -0.023 0.000 1.031 252 I CB 2.206 40.022 38.000 -0.306 0.000 1.235 252 I HN 0.751 nan 8.210 nan 0.000 0.423 253 G N 5.235 113.766 108.800 -0.447 0.000 2.623 253 G HA2 0.577 4.537 3.960 0.000 0.000 0.290 253 G HA3 0.577 4.537 3.960 0.000 0.000 0.290 253 G C -3.360 171.471 174.900 -0.115 0.000 1.437 253 G CA -0.911 43.935 45.100 -0.423 0.000 0.798 253 G HN 0.353 nan 8.290 nan 0.000 0.488 254 P HA 0.434 nan 4.420 nan 0.000 0.279 254 P C -0.520 176.714 177.300 -0.111 0.000 1.276 254 P CA -0.113 62.923 63.100 -0.108 0.000 0.801 254 P CB 1.436 32.910 31.700 -0.377 0.000 1.127 255 T N 1.680 116.170 114.554 -0.107 0.000 2.797 255 T HA 0.486 4.836 4.350 0.000 0.000 0.279 255 T C 0.093 174.701 174.700 -0.154 0.000 0.991 255 T CA -0.318 61.722 62.100 -0.099 0.000 0.979 255 T CB 0.293 69.105 68.868 -0.094 0.000 0.943 255 T HN 0.231 nan 8.240 nan 0.000 0.444 256 M N 3.023 122.551 119.600 -0.120 0.000 2.404 256 M HA 0.492 4.972 4.480 0.000 0.000 0.338 256 M C -0.351 175.915 176.300 -0.056 0.000 1.150 256 M CA -1.156 54.083 55.300 -0.102 0.000 1.016 256 M CB 1.748 34.349 32.600 0.001 0.000 1.672 256 M HN 0.535 nan 8.290 nan 0.000 0.448 257 I N 3.106 123.650 120.570 -0.042 0.000 2.395 257 I HA 0.324 4.494 4.170 0.000 0.000 0.289 257 I C 0.032 176.267 176.117 0.197 0.000 1.023 257 I CA 0.404 61.733 61.300 0.049 0.000 1.350 257 I CB 0.924 38.975 38.000 0.085 0.000 1.409 257 I HN 0.767 nan 8.210 nan 0.000 0.507 258 T N 5.466 120.170 114.554 0.251 0.000 2.885 258 T HA 0.776 5.126 4.350 0.000 0.000 0.285 258 T C -0.232 174.658 174.700 0.317 0.000 1.019 258 T CA -0.930 61.428 62.100 0.429 0.000 1.010 258 T CB 1.489 70.571 68.868 0.356 0.000 1.022 258 T HN 0.691 nan 8.240 nan 0.000 0.466 259 R N 0.462 121.104 120.500 0.236 0.000 2.774 259 R HA 0.442 4.782 4.340 0.000 0.000 0.272 259 R C -1.284 174.970 176.300 -0.077 0.000 1.000 259 R CA -0.935 55.068 56.100 -0.161 0.000 0.906 259 R CB 2.346 32.118 30.300 -0.880 0.000 1.227 259 R HN 0.767 nan 8.270 nan 0.000 0.468 260 W N 2.421 123.557 121.300 -0.274 0.000 2.436 260 W HA 0.507 5.167 4.660 0.000 0.000 0.347 260 W C -1.365 174.706 176.519 -0.746 0.000 1.136 260 W CA -0.499 56.666 57.345 -0.300 0.000 1.286 260 W CB 1.194 30.651 29.460 -0.005 0.000 1.253 260 W HN 0.367 nan 8.180 nan 0.000 0.617 261 F N 3.314 122.779 119.950 -0.808 0.000 2.547 261 F HA 0.498 5.025 4.527 0.000 0.000 0.316 261 F C -0.339 175.032 175.800 -0.716 0.000 1.121 261 F CA -0.696 56.928 58.000 -0.626 0.000 0.911 261 F CB 1.368 40.060 39.000 -0.514 0.000 1.179 261 F HN -0.059 nan 8.300 nan 0.000 0.443 262 L N 3.521 124.621 121.223 -0.205 0.000 2.323 262 L HA 0.654 4.994 4.340 0.000 0.000 0.265 262 L C -2.603 174.350 176.870 0.137 0.000 1.012 262 L CA -2.396 52.412 54.840 -0.054 0.000 0.820 262 L CB 2.533 44.584 42.059 -0.012 0.000 1.334 262 L HN 0.290 nan 8.230 nan 0.000 0.427 263 P HA 0.022 nan 4.420 nan 0.000 0.276 263 P C -0.118 177.300 177.300 0.196 0.000 1.230 263 P CA -0.127 63.059 63.100 0.142 0.000 0.776 263 P CB 0.412 32.154 31.700 0.069 0.000 0.888 264 Y N 3.419 123.737 120.300 0.031 0.000 2.193 264 Y HA -0.171 4.379 4.550 0.000 0.000 0.285 264 Y C 0.496 176.280 175.900 -0.192 0.000 1.166 264 Y CA 1.627 59.643 58.100 -0.139 0.000 1.181 264 Y CB 0.121 38.533 38.460 -0.080 0.000 0.976 264 Y HN 0.264 nan 8.280 nan 0.000 0.520 265 N N 0.727 119.376 118.700 -0.085 0.000 2.540 265 N HA 0.074 4.814 4.740 0.000 0.000 0.275 265 N C -0.911 174.565 175.510 -0.058 0.000 1.053 265 N CA -0.036 52.919 53.050 -0.158 0.000 0.876 265 N CB 0.818 39.245 38.487 -0.100 0.000 1.284 265 N HN 0.338 nan 8.380 nan 0.000 0.518 266 D N 1.255 121.614 120.400 -0.067 0.000 2.336 266 D HA -0.041 4.599 4.640 0.000 0.000 0.229 266 D C 0.899 177.189 176.300 -0.017 0.000 1.061 266 D CA 0.367 54.356 54.000 -0.018 0.000 0.875 266 D CB -0.155 40.646 40.800 0.001 0.000 0.904 266 D HN 0.491 nan 8.370 nan 0.000 0.525 267 T N -4.084 110.453 114.554 -0.029 0.000 3.084 267 T HA 0.111 4.462 4.350 0.000 0.000 0.270 267 T C -0.061 174.628 174.700 -0.018 0.000 1.008 267 T CA -0.620 61.466 62.100 -0.022 0.000 0.900 267 T CB 0.023 68.875 68.868 -0.027 0.000 1.084 267 T HN -0.013 nan 8.240 nan 0.000 0.538 268 D N 1.864 122.259 120.400 -0.009 0.000 2.329 268 D HA 0.267 4.907 4.640 0.000 0.000 0.232 268 D C 1.570 177.857 176.300 -0.022 0.000 1.088 268 D CA -1.002 53.002 54.000 0.008 0.000 0.835 268 D CB 1.449 42.284 40.800 0.058 0.000 1.078 268 D HN 0.302 nan 8.370 nan 0.000 0.495 269 R N 3.649 124.087 120.500 -0.104 0.000 2.120 269 R HA -0.166 4.174 4.340 0.000 0.000 0.234 269 R C 0.945 177.136 176.300 -0.182 0.000 1.123 269 R CA 1.024 57.023 56.100 -0.168 0.000 0.975 269 R CB -0.544 29.607 30.300 -0.248 0.000 0.866 269 R HN 0.526 nan 8.270 nan 0.000 0.446 270 H N 0.671 119.743 119.070 0.003 0.000 2.357 270 H HA 0.052 4.608 4.556 0.000 0.000 0.301 270 H C 2.100 177.428 175.328 -0.001 0.000 1.082 270 H CA 1.666 57.713 56.048 -0.002 0.000 1.342 270 H CB 0.009 29.768 29.762 -0.004 0.000 1.389 270 H HN 0.273 nan 8.280 nan 0.000 0.511 271 S N 0.436 116.212 115.700 0.126 0.000 2.387 271 S HA -0.038 4.432 4.470 0.000 0.000 0.226 271 S C 2.404 177.031 174.600 0.045 0.000 1.026 271 S CA 0.428 58.682 58.200 0.090 0.000 0.972 271 S CB -0.098 63.177 63.200 0.125 0.000 0.814 271 S HN 0.234 nan 8.310 nan 0.000 0.477 272 I N 1.701 122.285 120.570 0.024 0.000 2.179 272 I HA -0.236 3.934 4.170 0.000 0.000 0.242 272 I C 2.683 178.796 176.117 -0.007 0.000 1.088 272 I CA 1.180 62.482 61.300 0.004 0.000 1.357 272 I CB -0.473 37.524 38.000 -0.005 0.000 1.051 272 I HN 0.263 nan 8.210 nan 0.000 0.409 273 A N 0.697 123.514 122.820 -0.006 0.000 1.902 273 A HA -0.179 4.141 4.320 0.000 0.000 0.217 273 A C 2.530 180.109 177.584 -0.009 0.000 1.181 273 A CA 1.884 53.920 52.037 -0.001 0.000 0.623 273 A CB -0.841 18.164 19.000 0.009 0.000 0.818 273 A HN 0.445 nan 8.150 nan 0.000 0.443 274 A N -1.000 121.811 122.820 -0.014 0.000 1.972 274 A HA -0.067 4.253 4.320 0.000 0.000 0.219 274 A C 2.268 179.788 177.584 -0.107 0.000 1.169 274 A CA 2.219 54.222 52.037 -0.057 0.000 0.635 274 A CB -1.163 17.808 19.000 -0.048 0.000 0.810 274 A HN 0.445 nan 8.150 nan 0.000 0.446 275 T N 0.005 114.508 114.554 -0.086 0.000 2.777 275 T HA -0.098 4.252 4.350 0.000 0.000 0.266 275 T C 1.753 176.351 174.700 -0.170 0.000 1.040 275 T CA 1.465 63.484 62.100 -0.135 0.000 1.141 275 T CB -0.177 68.641 68.868 -0.083 0.000 0.868 275 T HN 0.466 nan 8.240 nan 0.000 0.444 276 E N 1.181 121.329 120.200 -0.087 0.000 2.152 276 E HA 0.028 4.378 4.350 0.000 0.000 0.192 276 E C 2.426 179.024 176.600 -0.004 0.000 0.983 276 E CA 0.567 56.941 56.400 -0.043 0.000 0.818 276 E CB -0.202 29.501 29.700 0.006 0.000 0.758 276 E HN 0.465 nan 8.360 nan 0.000 0.467 277 R N 0.071 120.572 120.500 0.002 0.000 2.091 277 R HA -0.051 4.289 4.340 0.000 0.000 0.238 277 R C 2.327 178.679 176.300 0.086 0.000 1.136 277 R CA 1.166 57.324 56.100 0.097 0.000 0.959 277 R CB -0.219 30.114 30.300 0.054 0.000 0.856 277 R HN 0.147 nan 8.270 nan 0.000 0.437 278 M N 1.039 120.527 119.600 -0.187 0.000 2.108 278 M HA -0.168 4.312 4.480 0.000 0.000 0.261 278 M C 1.905 178.021 176.300 -0.307 0.000 1.066 278 M CA 1.721 56.742 55.300 -0.465 0.000 1.107 278 M CB -0.623 31.235 32.600 -1.236 0.000 1.356 278 M HN 0.070 nan 8.290 nan 0.000 0.406 279 K N -0.346 119.954 120.400 -0.166 0.000 2.057 279 K HA -0.157 4.163 4.320 0.000 0.000 0.207 279 K C 1.954 178.724 176.600 0.284 0.000 1.049 279 K CA 1.057 57.413 56.287 0.115 0.000 0.931 279 K CB -0.099 32.400 32.500 -0.002 0.000 0.714 279 K HN 0.308 nan 8.250 nan 0.000 0.440 280 E N 0.223 120.558 120.200 0.226 0.000 2.047 280 E HA -0.132 4.218 4.350 0.000 0.000 0.191 280 E C 1.977 178.705 176.600 0.214 0.000 0.987 280 E CA 1.225 57.756 56.400 0.218 0.000 0.799 280 E CB -0.169 29.598 29.700 0.111 0.000 0.752 280 E HN 0.265 nan 8.360 nan 0.000 0.449 281 F N -0.660 119.379 119.950 0.148 0.000 2.456 281 F HA -0.052 4.475 4.527 0.000 0.000 0.298 281 F C 2.043 178.094 175.800 0.418 0.000 1.104 281 F CA 0.605 58.698 58.000 0.156 0.000 1.435 281 F CB -0.065 38.959 39.000 0.040 0.000 1.078 281 F HN -0.016 nan 8.300 nan 0.000 0.546 282 F N -0.565 119.634 119.950 0.415 0.000 2.343 282 F HA 0.121 4.648 4.527 0.000 0.000 0.286 282 F C 1.656 177.747 175.800 0.485 0.000 1.057 282 F CA 1.137 59.378 58.000 0.403 0.000 1.365 282 F CB -0.050 39.081 39.000 0.218 0.000 1.114 282 F HN -0.246 nan 8.300 nan 0.000 0.545 283 L N -1.073 120.517 121.223 0.612 0.000 2.286 283 L HA 0.247 4.587 4.340 0.000 0.000 0.203 283 L C 2.557 179.675 176.870 0.413 0.000 1.068 283 L CA 0.904 56.063 54.840 0.531 0.000 0.811 283 L CB -1.212 41.227 42.059 0.633 0.000 0.989 283 L HN 0.191 nan 8.230 nan 0.000 0.467 284 G N -0.673 108.377 108.800 0.417 0.000 2.484 284 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 284 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 284 G C 1.231 176.298 174.900 0.278 0.000 1.130 284 G CA -0.081 45.217 45.100 0.330 0.000 0.784 284 G HN 0.344 nan 8.290 nan 0.000 0.543 285 W N 1.379 122.684 121.300 0.008 0.000 2.305 285 W HA -0.120 4.540 4.660 0.000 0.000 0.308 285 W C 1.675 177.975 176.519 -0.366 0.000 1.226 285 W CA 1.267 58.489 57.345 -0.205 0.000 1.253 285 W CB -0.632 28.595 29.460 -0.388 0.000 1.146 285 W HN 0.253 nan 8.180 nan 0.000 0.507 286 F N -1.682 118.427 119.950 0.265 0.000 2.453 286 F HA -0.018 4.510 4.527 0.000 0.000 0.284 286 F C 2.356 178.137 175.800 -0.031 0.000 1.065 286 F CA 0.712 58.739 58.000 0.046 0.000 1.411 286 F CB -1.209 37.736 39.000 -0.091 0.000 1.131 286 F HN -0.337 nan 8.300 nan 0.000 0.582 287 M N 0.457 120.081 119.600 0.041 0.000 2.229 287 M HA 0.021 4.501 4.480 0.000 0.000 0.264 287 M C 2.432 178.626 176.300 -0.176 0.000 1.063 287 M CA 1.254 56.362 55.300 -0.321 0.000 1.114 287 M CB -1.940 30.034 32.600 -1.043 0.000 1.387 287 M HN 0.255 nan 8.290 nan 0.000 0.420 288 G N 1.274 110.094 108.800 0.033 0.000 2.453 288 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 288 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 288 G C -0.957 173.950 174.900 0.013 0.000 1.201 288 G CA 0.392 45.561 45.100 0.116 0.000 0.784 288 G HN 0.321 nan 8.290 nan 0.000 0.545 289 P HA -0.033 nan 4.420 nan 0.000 0.215 289 P C 2.031 179.246 177.300 -0.142 0.000 1.153 289 P CA 0.739 63.696 63.100 -0.238 0.000 0.853 289 P CB -0.133 31.404 31.700 -0.271 0.000 0.788 290 L N -1.280 119.924 121.223 -0.031 0.000 2.191 290 L HA -0.115 4.225 4.340 0.000 0.000 0.212 290 L C 2.140 179.117 176.870 0.178 0.000 1.103 290 L CA 2.001 56.882 54.840 0.069 0.000 0.769 290 L CB -1.148 40.918 42.059 0.011 0.000 0.908 290 L HN 0.187 nan 8.230 nan 0.000 0.438 291 T N -6.280 108.352 114.554 0.129 0.000 2.990 291 T HA 0.060 4.410 4.350 0.000 0.000 0.249 291 T C 1.347 176.088 174.700 0.069 0.000 1.039 291 T CA 0.362 62.580 62.100 0.197 0.000 1.036 291 T CB 0.120 69.231 68.868 0.406 0.000 0.994 291 T HN 0.094 nan 8.240 nan 0.000 0.489 292 N N 0.058 118.782 118.700 0.041 0.000 2.113 292 N HA 0.293 5.033 4.740 0.000 0.000 0.223 292 N C 1.256 176.721 175.510 -0.075 0.000 1.310 292 N CA 0.790 53.841 53.050 0.001 0.000 0.896 292 N CB 0.729 39.262 38.487 0.076 0.000 1.097 292 N HN 0.473 nan 8.380 nan 0.000 0.507 293 G N 0.401 109.100 108.800 -0.168 0.000 2.153 293 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 293 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 293 G C 0.015 174.696 174.900 -0.364 0.000 0.994 293 G CA 0.961 45.856 45.100 -0.341 0.000 0.698 293 G HN 0.683 nan 8.290 nan 0.000 0.521 294 T N -2.976 111.461 114.554 -0.195 0.000 2.900 294 T HA 0.654 5.004 4.350 0.000 0.000 0.303 294 T C -0.267 174.425 174.700 -0.014 0.000 1.142 294 T CA -1.064 61.014 62.100 -0.037 0.000 1.007 294 T CB 2.022 70.925 68.868 0.058 0.000 1.156 294 T HN 0.337 nan 8.240 nan 0.000 0.490 295 Y N 1.264 121.706 120.300 0.237 0.000 2.314 295 Y HA 0.435 4.985 4.550 0.000 0.000 0.334 295 Y C -2.018 173.913 175.900 0.051 0.000 1.266 295 Y CA -1.773 56.413 58.100 0.144 0.000 1.391 295 Y CB -0.054 38.463 38.460 0.094 0.000 1.306 295 Y HN 0.471 nan 8.280 nan 0.000 0.558 296 P HA -0.024 nan 4.420 nan 0.000 0.267 296 P C 0.164 177.474 177.300 0.017 0.000 1.200 296 P CA -0.029 63.114 63.100 0.072 0.000 0.772 296 P CB 0.738 32.442 31.700 0.006 0.000 0.855 297 Q N 2.557 122.373 119.800 0.026 0.000 2.135 297 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 297 Q C 1.548 177.533 176.000 -0.025 0.000 0.981 297 Q CA 1.650 57.459 55.803 0.010 0.000 0.856 297 Q CB -0.999 27.753 28.738 0.025 0.000 0.902 297 Q HN 0.414 nan 8.270 nan 0.000 0.425 298 I N -0.573 119.975 120.570 -0.037 0.000 2.394 298 I HA -0.190 3.980 4.170 0.000 0.000 0.251 298 I C 1.717 177.763 176.117 -0.118 0.000 1.136 298 I CA 1.382 62.670 61.300 -0.021 0.000 1.425 298 I CB -0.131 37.904 38.000 0.059 0.000 1.079 298 I HN 0.311 nan 8.210 nan 0.000 0.425 299 M N -0.665 118.722 119.600 -0.354 0.000 2.156 299 M HA -0.126 4.354 4.480 0.000 0.000 0.264 299 M C 2.287 178.416 176.300 -0.285 0.000 1.067 299 M CA 1.685 56.665 55.300 -0.533 0.000 1.131 299 M CB -0.413 31.738 32.600 -0.749 0.000 1.368 299 M HN 0.156 nan 8.290 nan 0.000 0.416 300 I N 0.602 121.072 120.570 -0.167 0.000 2.208 300 I HA -0.332 3.838 4.170 0.000 0.000 0.245 300 I C 1.854 177.913 176.117 -0.097 0.000 1.097 300 I CA 1.250 62.484 61.300 -0.110 0.000 1.363 300 I CB -0.587 37.398 38.000 -0.026 0.000 1.051 300 I HN 0.279 nan 8.210 nan 0.000 0.413 301 D N 0.218 120.581 120.400 -0.062 0.000 2.097 301 D HA -0.121 4.519 4.640 0.000 0.000 0.197 301 D C 2.258 178.536 176.300 -0.036 0.000 0.984 301 D CA 1.628 55.606 54.000 -0.036 0.000 0.826 301 D CB -0.413 40.383 40.800 -0.008 0.000 0.973 301 D HN 0.262 nan 8.370 nan 0.000 0.460 302 T N 0.280 114.828 114.554 -0.009 0.000 2.851 302 T HA -0.014 4.336 4.350 0.000 0.000 0.262 302 T C 2.149 176.821 174.700 -0.047 0.000 1.043 302 T CA 0.504 62.615 62.100 0.019 0.000 1.140 302 T CB -0.029 68.943 68.868 0.172 0.000 0.872 302 T HN -0.040 nan 8.240 nan 0.000 0.446 303 V N 0.642 120.477 119.914 -0.132 0.000 2.951 303 V HA 0.197 4.317 4.120 0.000 0.000 0.255 303 V C 2.089 178.025 176.094 -0.263 0.000 1.088 303 V CA 0.716 62.851 62.300 -0.276 0.000 1.109 303 V CB -1.473 29.981 31.823 -0.615 0.000 0.724 303 V HN 0.689 nan 8.190 nan 0.000 0.471 304 G N 1.053 109.733 108.800 -0.200 0.000 2.651 304 G HA2 -0.414 3.546 3.960 0.000 0.000 0.315 304 G HA3 -0.414 3.546 3.960 0.000 0.000 0.315 304 G C 0.790 175.584 174.900 -0.176 0.000 1.258 304 G CA 0.784 45.792 45.100 -0.153 0.000 1.002 304 G HN 0.421 nan 8.290 nan 0.000 0.551 305 E N 0.730 120.845 120.200 -0.142 0.000 2.338 305 E HA -0.045 4.305 4.350 0.000 0.000 0.197 305 E C 2.622 179.126 176.600 -0.160 0.000 1.007 305 E CA 0.704 57.027 56.400 -0.130 0.000 0.849 305 E CB -0.063 29.581 29.700 -0.092 0.000 0.774 305 E HN 0.470 nan 8.360 nan 0.000 0.506 306 R N 0.237 120.616 120.500 -0.202 0.000 2.307 306 R HA 0.035 4.375 4.340 0.000 0.000 0.199 306 R C 0.191 176.265 176.300 -0.376 0.000 1.000 306 R CA 0.058 56.022 56.100 -0.227 0.000 1.023 306 R CB 0.060 30.243 30.300 -0.194 0.000 0.908 306 R HN -0.001 nan 8.270 nan 0.000 0.473 307 L N 2.002 122.961 121.223 -0.440 0.000 2.264 307 L HA 0.355 4.695 4.340 0.000 0.000 0.289 307 L C -2.368 174.283 176.870 -0.364 0.000 1.044 307 L CA -2.416 52.110 54.840 -0.524 0.000 0.807 307 L CB 1.053 42.754 42.059 -0.595 0.000 1.192 307 L HN -0.192 nan 8.230 nan 0.000 0.425 308 P HA 0.235 nan 4.420 nan 0.000 0.270 308 P C -1.216 175.833 177.300 -0.419 0.000 1.223 308 P CA -0.205 62.576 63.100 -0.532 0.000 0.785 308 P CB 0.626 31.664 31.700 -1.103 0.000 0.923 309 S N 0.703 116.224 115.700 -0.297 0.000 2.549 309 S HA 0.566 5.036 4.470 0.000 0.000 0.297 309 S C -0.470 174.099 174.600 -0.052 0.000 1.115 309 S CA -0.483 57.662 58.200 -0.091 0.000 1.059 309 S CB 0.407 63.609 63.200 0.003 0.000 1.046 309 S HN 0.173 nan 8.310 nan 0.000 0.506 310 F N 2.151 122.241 119.950 0.233 0.000 2.396 310 F HA 0.394 4.921 4.527 0.000 0.000 0.343 310 F C 1.456 177.321 175.800 0.108 0.000 1.104 310 F CA -0.550 57.567 58.000 0.196 0.000 1.161 310 F CB 0.857 39.911 39.000 0.091 0.000 1.146 310 F HN 0.653 nan 8.300 nan 0.000 0.522 311 S N 2.625 118.488 115.700 0.272 0.000 2.608 311 S HA 0.267 4.737 4.470 0.000 0.000 0.261 311 S C -1.978 172.710 174.600 0.147 0.000 1.314 311 S CA -1.014 57.284 58.200 0.164 0.000 0.992 311 S CB 1.079 64.355 63.200 0.127 0.000 0.935 311 S HN 0.383 nan 8.310 nan 0.000 0.564 312 P HA -0.111 nan 4.420 nan 0.000 0.215 312 P C 1.450 178.777 177.300 0.046 0.000 1.153 312 P CA 1.397 64.533 63.100 0.060 0.000 0.853 312 P CB 0.021 31.746 31.700 0.042 0.000 0.788 313 E N 0.035 120.267 120.200 0.052 0.000 2.077 313 E HA -0.218 4.132 4.350 0.000 0.000 0.193 313 E C 1.781 178.408 176.600 0.045 0.000 0.989 313 E CA 1.142 57.565 56.400 0.039 0.000 0.800 313 E CB -0.207 29.517 29.700 0.040 0.000 0.746 313 E HN 0.267 nan 8.360 nan 0.000 0.452 314 E N 0.040 120.296 120.200 0.093 0.000 2.072 314 E HA -0.149 4.201 4.350 0.000 0.000 0.191 314 E C 2.123 178.727 176.600 0.007 0.000 0.985 314 E CA 1.010 57.483 56.400 0.121 0.000 0.801 314 E CB -0.108 29.763 29.700 0.285 0.000 0.750 314 E HN 0.113 nan 8.360 nan 0.000 0.452 315 S N 1.046 116.738 115.700 -0.014 0.000 2.370 315 S HA -0.257 4.213 4.470 0.000 0.000 0.226 315 S C 1.878 176.381 174.600 -0.161 0.000 1.033 315 S CA 1.918 60.000 58.200 -0.196 0.000 1.011 315 S CB -0.274 62.878 63.200 -0.081 0.000 0.852 315 S HN 0.231 nan 8.310 nan 0.000 0.457 316 N N 0.202 118.857 118.700 -0.075 0.000 2.188 316 N HA -0.032 4.708 4.740 0.000 0.000 0.184 316 N C 1.694 177.166 175.510 -0.064 0.000 1.018 316 N CA 1.191 54.203 53.050 -0.063 0.000 0.858 316 N CB -0.412 38.054 38.487 -0.035 0.000 0.989 316 N HN 0.391 nan 8.380 nan 0.000 0.426 317 L N -0.169 121.025 121.223 -0.050 0.000 2.056 317 L HA -0.005 4.335 4.340 0.000 0.000 0.207 317 L C 1.858 178.701 176.870 -0.044 0.000 1.078 317 L CA 1.298 56.116 54.840 -0.035 0.000 0.749 317 L CB -0.400 41.655 42.059 -0.006 0.000 0.901 317 L HN 0.059 nan 8.230 nan 0.000 0.433 318 V N -0.816 119.044 119.914 -0.091 0.000 2.488 318 V HA -0.141 3.979 4.120 0.000 0.000 0.246 318 V C 1.388 177.439 176.094 -0.071 0.000 1.046 318 V CA 0.813 63.059 62.300 -0.090 0.000 1.053 318 V CB -0.720 30.938 31.823 -0.275 0.000 0.679 318 V HN 0.338 nan 8.190 nan 0.000 0.458 319 K N 0.933 121.257 120.400 -0.126 0.000 2.436 319 K HA 0.249 4.569 4.320 0.000 0.000 0.282 319 K C 1.055 177.625 176.600 -0.050 0.000 1.044 319 K CA 0.883 57.121 56.287 -0.081 0.000 1.028 319 K CB 0.015 32.452 32.500 -0.106 0.000 0.919 319 K HN 0.480 nan 8.250 nan 0.000 0.474 320 G N 2.776 111.569 108.800 -0.012 0.000 2.148 320 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 320 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 320 G C 0.084 174.877 174.900 -0.179 0.000 0.981 320 G CA 0.482 45.482 45.100 -0.167 0.000 0.670 320 G HN 0.778 nan 8.290 nan 0.000 0.528 321 S N 0.033 115.775 115.700 0.069 0.000 4.085 321 S HA 0.584 5.054 4.470 0.000 0.000 0.189 321 S C -0.017 174.771 174.600 0.315 0.000 1.392 321 S CA 0.292 58.569 58.200 0.128 0.000 0.972 321 S CB -0.777 62.522 63.200 0.165 0.000 1.482 321 S HN 1.811 nan 8.310 nan 0.000 0.446 322 Y N -2.648 117.696 120.300 0.073 0.000 2.573 322 Y HA 0.518 5.068 4.550 0.000 0.000 0.328 322 Y C -0.578 175.355 175.900 0.055 0.000 1.170 322 Y CA -1.347 56.780 58.100 0.044 0.000 1.078 322 Y CB 0.137 38.617 38.460 0.033 0.000 1.341 322 Y HN 0.025 nan 8.280 nan 0.000 0.459 323 D N 1.870 122.355 120.400 0.142 0.000 2.324 323 D HA 0.124 4.764 4.640 0.000 0.000 0.212 323 D C -0.048 176.529 176.300 0.461 0.000 0.984 323 D CA 1.489 55.619 54.000 0.218 0.000 0.885 323 D CB 0.639 41.608 40.800 0.282 0.000 0.996 323 D HN 0.466 nan 8.370 nan 0.000 0.505 324 F N -0.975 119.235 119.950 0.434 0.000 2.745 324 F HA 0.553 5.080 4.527 0.000 0.000 0.316 324 F C -2.017 173.988 175.800 0.341 0.000 1.155 324 F CA -1.396 56.859 58.000 0.425 0.000 0.937 324 F CB 1.006 40.279 39.000 0.455 0.000 1.361 324 F HN -0.394 nan 8.300 nan 0.000 0.472 325 L N 1.787 123.210 121.223 0.333 0.000 2.341 325 L HA 0.695 5.035 4.340 0.000 0.000 0.278 325 L C 0.135 177.190 176.870 0.308 0.000 1.005 325 L CA -1.136 53.750 54.840 0.077 0.000 0.818 325 L CB 1.941 43.974 42.059 -0.044 0.000 1.259 325 L HN 1.024 nan 8.230 nan 0.000 0.418 326 G N 4.381 113.296 108.800 0.192 0.000 2.356 326 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 326 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 326 G C -0.511 174.402 174.900 0.020 0.000 1.107 326 G CA -0.353 44.876 45.100 0.215 0.000 0.960 326 G HN 0.396 nan 8.290 nan 0.000 0.418 327 L N 3.078 124.285 121.223 -0.027 0.000 2.287 327 L HA 0.340 4.680 4.340 0.000 0.000 0.287 327 L C -0.525 176.298 176.870 -0.079 0.000 1.022 327 L CA -1.122 53.648 54.840 -0.117 0.000 0.814 327 L CB 1.442 43.353 42.059 -0.247 0.000 1.217 327 L HN 0.356 nan 8.230 nan 0.000 0.420 328 N N 2.334 120.984 118.700 -0.083 0.000 2.498 328 N HA 0.419 5.159 4.740 0.000 0.000 0.287 328 N C -1.253 174.199 175.510 -0.096 0.000 1.097 328 N CA -0.228 52.739 53.050 -0.139 0.000 0.973 328 N CB 1.566 39.963 38.487 -0.150 0.000 1.153 328 N HN 0.384 nan 8.380 nan 0.000 0.472 329 Y N 1.347 121.431 120.300 -0.361 0.000 2.433 329 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 329 Y C -0.993 174.603 175.900 -0.507 0.000 1.026 329 Y CA -0.569 57.360 58.100 -0.285 0.000 1.037 329 Y CB 0.746 39.138 38.460 -0.112 0.000 1.245 329 Y HN 0.584 nan 8.280 nan 0.000 0.443 330 Y N 4.311 123.935 120.300 -1.126 0.000 2.723 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.272 330 Y C -0.571 174.769 175.900 -0.933 0.000 1.142 330 Y CA 0.076 57.689 58.100 -0.812 0.000 1.217 330 Y CB 0.798 38.919 38.460 -0.566 0.000 1.391 330 Y HN 0.442 nan 8.280 nan 0.000 0.479 331 F N -2.755 116.708 119.950 -0.812 0.000 2.779 331 F HA 0.773 5.300 4.527 0.000 0.000 0.316 331 F C -1.068 174.698 175.800 -0.057 0.000 1.164 331 F CA -1.558 56.270 58.000 -0.287 0.000 0.924 331 F CB 1.097 39.942 39.000 -0.258 0.000 1.348 331 F HN -0.401 nan 8.300 nan 0.000 0.467 332 T N 0.822 115.676 114.554 0.498 0.000 2.876 332 T HA 0.590 4.940 4.350 0.000 0.000 0.289 332 T C -1.165 173.567 174.700 0.054 0.000 1.014 332 T CA -0.647 61.572 62.100 0.197 0.000 0.986 332 T CB 1.978 70.991 68.868 0.242 0.000 1.021 332 T HN 0.635 nan 8.240 nan 0.000 0.458 333 Q N 0.829 120.507 119.800 -0.203 0.000 2.387 333 Q HA 0.533 4.873 4.340 0.000 0.000 0.273 333 Q C -1.324 174.535 176.000 -0.235 0.000 1.089 333 Q CA -0.943 54.711 55.803 -0.249 0.000 0.824 333 Q CB 1.943 30.605 28.738 -0.126 0.000 1.367 333 Q HN 0.567 nan 8.270 nan 0.000 0.443 334 Y N 0.312 120.569 120.300 -0.071 0.000 2.301 334 Y HA 0.550 5.100 4.550 0.000 0.000 0.325 334 Y C 0.046 175.948 175.900 0.004 0.000 1.203 334 Y CA -0.513 57.589 58.100 0.002 0.000 1.255 334 Y CB 1.299 39.805 38.460 0.077 0.000 1.232 334 Y HN 0.602 nan 8.280 nan 0.000 0.501 335 A N 3.585 126.526 122.820 0.201 0.000 2.371 335 A HA 0.706 5.026 4.320 0.000 0.000 0.311 335 A C -1.065 176.545 177.584 0.044 0.000 1.068 335 A CA -0.777 51.289 52.037 0.048 0.000 0.744 335 A CB 1.174 20.151 19.000 -0.039 0.000 1.239 335 A HN 0.745 nan 8.150 nan 0.000 0.435 336 Q N 1.804 121.565 119.800 -0.065 0.000 2.484 336 Q HA 0.727 5.067 4.340 0.000 0.000 0.285 336 Q C -2.941 173.002 176.000 -0.095 0.000 1.097 336 Q CA -2.382 53.375 55.803 -0.076 0.000 0.802 336 Q CB 2.320 30.885 28.738 -0.287 0.000 1.444 336 Q HN 0.393 nan 8.270 nan 0.000 0.429 337 P HA 0.001 nan 4.420 nan 0.000 0.269 337 P C -0.802 176.436 177.300 -0.103 0.000 1.209 337 P CA 0.186 63.245 63.100 -0.070 0.000 0.776 337 P CB 0.934 32.606 31.700 -0.046 0.000 0.876 338 S N 1.250 116.889 115.700 -0.101 0.000 2.541 338 S HA 0.687 5.157 4.470 0.000 0.000 0.271 338 S C -3.115 171.434 174.600 -0.085 0.000 1.133 338 S CA -1.642 56.500 58.200 -0.098 0.000 0.876 338 S CB 0.943 64.081 63.200 -0.103 0.000 1.105 338 S HN 0.124 nan 8.310 nan 0.000 0.470 339 P HA 0.327 nan 4.420 nan 0.000 0.270 339 P C -0.921 176.354 177.300 -0.042 0.000 1.223 339 P CA -0.235 62.832 63.100 -0.055 0.000 0.785 339 P CB 0.196 31.869 31.700 -0.045 0.000 0.923 340 N N 1.657 120.339 118.700 -0.030 0.000 2.776 340 N HA 0.240 4.980 4.740 0.000 0.000 0.245 340 N C -2.516 172.999 175.510 0.008 0.000 1.121 340 N CA -2.221 50.836 53.050 0.012 0.000 0.852 340 N CB 0.314 38.795 38.487 -0.009 0.000 1.142 340 N HN 0.148 nan 8.380 nan 0.000 0.514 341 P HA 0.068 nan 4.420 nan 0.000 0.238 341 P C 1.174 178.405 177.300 -0.115 0.000 1.794 341 P CA -0.363 62.730 63.100 -0.012 0.000 1.088 341 P CB 0.239 31.950 31.700 0.019 0.000 1.923 342 V N -0.212 119.494 119.914 -0.347 0.000 2.688 342 V HA -0.181 3.939 4.120 0.000 0.000 0.256 342 V C 1.456 177.321 176.094 -0.380 0.000 1.084 342 V CA 1.522 63.385 62.300 -0.727 0.000 1.103 342 V CB -1.246 30.290 31.823 -0.478 0.000 0.688 342 V HN 0.185 nan 8.190 nan 0.000 0.480 343 N N 0.538 119.126 118.700 -0.188 0.000 2.353 343 N HA 0.104 4.844 4.740 0.000 0.000 0.185 343 N C 1.026 176.502 175.510 -0.056 0.000 1.098 343 N CA 0.833 53.819 53.050 -0.106 0.000 0.872 343 N CB 0.296 38.738 38.487 -0.076 0.000 0.970 343 N HN 0.590 nan 8.380 nan 0.000 0.467 344 S N 0.418 116.098 115.700 -0.034 0.000 2.572 344 S HA 0.039 4.509 4.470 0.000 0.000 0.279 344 S C 1.642 176.259 174.600 0.029 0.000 1.341 344 S CA -0.122 58.082 58.200 0.008 0.000 1.043 344 S CB 0.714 63.933 63.200 0.032 0.000 0.887 344 S HN 0.442 nan 8.310 nan 0.000 0.516 345 T N 1.113 115.679 114.554 0.020 0.000 3.035 345 T HA -0.076 4.274 4.350 0.000 0.000 0.268 345 T C 0.975 175.695 174.700 0.034 0.000 1.109 345 T CA 0.990 63.103 62.100 0.022 0.000 1.119 345 T CB -0.561 68.312 68.868 0.008 0.000 0.900 345 T HN 0.737 nan 8.240 nan 0.000 0.503 346 N N 0.599 119.321 118.700 0.037 0.000 2.295 346 N HA -0.015 4.725 4.740 0.000 0.000 0.221 346 N C 0.106 175.643 175.510 0.046 0.000 1.129 346 N CA -0.561 52.504 53.050 0.026 0.000 0.836 346 N CB -1.044 37.447 38.487 0.008 0.000 1.040 346 N HN 0.611 nan 8.380 nan 0.000 0.494 347 H N 0.985 120.042 119.070 -0.021 0.000 3.001 347 H HA 0.074 4.630 4.556 0.000 0.000 0.334 347 H C -0.447 174.870 175.328 -0.020 0.000 1.034 347 H CA 0.790 56.824 56.048 -0.022 0.000 1.420 347 H CB 0.784 30.535 29.762 -0.020 0.000 1.405 347 H HN 0.362 nan 8.280 nan 0.000 0.593 348 T N 1.008 115.198 114.554 -0.606 0.000 2.908 348 T HA 0.525 4.875 4.350 0.000 0.000 0.290 348 T C 1.190 175.516 174.700 -0.623 0.000 1.034 348 T CA -0.429 61.400 62.100 -0.452 0.000 1.010 348 T CB 1.702 70.426 68.868 -0.240 0.000 1.068 348 T HN 0.618 nan 8.240 nan 0.000 0.481 349 A N 1.845 124.478 122.820 -0.311 0.000 1.958 349 A HA -0.098 4.222 4.320 0.000 0.000 0.221 349 A C 2.104 179.564 177.584 -0.207 0.000 1.178 349 A CA 2.009 53.915 52.037 -0.218 0.000 0.642 349 A CB -1.074 17.627 19.000 -0.500 0.000 0.816 349 A HN 0.838 nan 8.150 nan 0.000 0.453 350 M N -1.073 118.413 119.600 -0.190 0.000 2.358 350 M HA 0.027 4.508 4.480 0.000 0.000 0.264 350 M C 1.984 178.197 176.300 -0.145 0.000 1.064 350 M CA 1.172 56.417 55.300 -0.092 0.000 1.093 350 M CB -0.541 32.054 32.600 -0.009 0.000 1.401 350 M HN 0.368 nan 8.290 nan 0.000 0.440 351 M N -0.603 118.866 119.600 -0.219 0.000 2.506 351 M HA -0.099 4.381 4.480 0.000 0.000 0.260 351 M C 1.022 177.223 176.300 -0.165 0.000 1.104 351 M CA 0.624 55.818 55.300 -0.176 0.000 1.112 351 M CB -0.294 32.203 32.600 -0.172 0.000 1.401 351 M HN 0.143 nan 8.290 nan 0.000 0.473 352 D N 1.212 121.512 120.400 -0.167 0.000 2.182 352 D HA -0.137 4.503 4.640 0.000 0.000 0.201 352 D C 1.911 177.773 176.300 -0.730 0.000 0.986 352 D CA 1.469 55.346 54.000 -0.205 0.000 0.847 352 D CB -0.025 40.805 40.800 0.050 0.000 0.942 352 D HN 0.366 nan 8.370 nan 0.000 0.467 353 A N 0.269 122.423 122.820 -1.110 0.000 2.125 353 A HA 0.159 4.479 4.320 0.000 0.000 0.219 353 A C 1.810 179.040 177.584 -0.590 0.000 1.156 353 A CA 1.451 52.676 52.037 -1.353 0.000 0.671 353 A CB -0.531 17.979 19.000 -0.818 0.000 0.794 353 A HN 0.296 nan 8.150 nan 0.000 0.459 354 G N -2.056 106.525 108.800 -0.365 0.000 2.246 354 G HA2 0.173 4.133 3.960 0.000 0.000 0.273 354 G HA3 0.173 4.133 3.960 0.000 0.000 0.273 354 G C 0.110 174.905 174.900 -0.175 0.000 1.055 354 G CA 0.555 45.531 45.100 -0.207 0.000 0.851 354 G HN 1.776 nan 8.290 nan 0.000 0.500 355 A N -0.619 122.088 122.820 -0.188 0.000 2.449 355 A HA 0.864 5.184 4.320 0.000 0.000 0.302 355 A C -0.242 177.262 177.584 -0.135 0.000 1.048 355 A CA -0.098 51.843 52.037 -0.160 0.000 0.708 355 A CB 1.580 20.464 19.000 -0.194 0.000 1.274 355 A HN 0.837 nan 8.150 nan 0.000 0.410 356 K N 2.464 122.784 120.400 -0.133 0.000 2.244 356 K HA 0.720 5.040 4.320 0.000 0.000 0.260 356 K C -1.597 174.927 176.600 -0.128 0.000 0.951 356 K CA -0.497 55.714 56.287 -0.127 0.000 0.826 356 K CB 0.928 33.334 32.500 -0.156 0.000 1.108 356 K HN 0.662 nan 8.250 nan 0.000 0.433 357 L N 3.900 125.067 121.223 -0.093 0.000 2.307 357 L HA 0.490 4.830 4.340 0.000 0.000 0.284 357 L C 0.092 176.874 176.870 -0.147 0.000 1.023 357 L CA -0.666 54.120 54.840 -0.091 0.000 0.810 357 L CB 1.746 43.779 42.059 -0.044 0.000 1.231 357 L HN 0.892 nan 8.230 nan 0.000 0.423 358 T N -2.183 112.271 114.554 -0.168 0.000 2.838 358 T HA 0.471 4.821 4.350 0.000 0.000 0.292 358 T C -0.117 174.396 174.700 -0.311 0.000 1.113 358 T CA -0.474 61.528 62.100 -0.163 0.000 1.008 358 T CB 1.314 70.195 68.868 0.022 0.000 1.259 358 T HN 0.342 nan 8.240 nan 0.000 0.520 359 Y N -0.565 119.898 120.300 0.272 0.000 2.481 359 Y HA 0.548 5.098 4.550 0.000 0.000 0.247 359 Y C 0.328 176.407 175.900 0.299 0.000 1.151 359 Y CA -0.662 57.622 58.100 0.306 0.000 1.238 359 Y CB 0.436 39.163 38.460 0.445 0.000 1.179 359 Y HN 0.409 nan 8.280 nan 0.000 0.524 360 I N 1.496 122.186 120.570 0.201 0.000 2.465 360 I HA 0.262 4.432 4.170 0.000 0.000 0.291 360 I C -0.553 175.444 176.117 -0.199 0.000 1.014 360 I CA -1.168 59.989 61.300 -0.239 0.000 1.093 360 I CB 1.524 39.066 38.000 -0.763 0.000 1.267 360 I HN 0.048 nan 8.210 nan 0.000 0.431 361 N N 4.960 123.299 118.700 -0.602 0.000 2.476 361 N HA 0.341 5.081 4.740 0.000 0.000 0.287 361 N C 0.799 175.782 175.510 -0.878 0.000 1.262 361 N CA -0.395 52.059 53.050 -0.993 0.000 0.980 361 N CB 0.652 38.326 38.487 -1.355 0.000 1.163 361 N HN 0.610 nan 8.380 nan 0.000 0.592 362 A N -0.760 121.269 122.820 -1.319 0.000 2.067 362 A HA -0.013 4.307 4.320 0.000 0.000 0.219 362 A C 1.525 178.847 177.584 -0.436 0.000 1.158 362 A CA 1.071 52.493 52.037 -1.024 0.000 0.661 362 A CB -0.796 17.660 19.000 -0.906 0.000 0.801 362 A HN 0.644 nan 8.150 nan 0.000 0.452 363 S N -1.503 113.974 115.700 -0.372 0.000 2.605 363 S HA 0.384 4.854 4.470 0.000 0.000 0.217 363 S C 1.292 175.798 174.600 -0.157 0.000 0.958 363 S CA 0.622 58.696 58.200 -0.210 0.000 0.919 363 S CB 0.180 63.276 63.200 -0.173 0.000 0.780 363 S HN 1.522 nan 8.310 nan 0.000 0.507 364 G N 1.928 110.605 108.800 -0.205 0.000 2.141 364 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 364 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 364 G C -0.053 174.759 174.900 -0.146 0.000 0.982 364 G CA -0.119 44.880 45.100 -0.170 0.000 0.662 364 G HN 0.647 nan 8.290 nan 0.000 0.527 365 H N -0.095 118.837 119.070 -0.230 0.000 2.690 365 H HA 0.448 5.004 4.556 0.000 0.000 0.314 365 H C -0.440 174.819 175.328 -0.115 0.000 1.069 365 H CA -0.342 55.632 56.048 -0.123 0.000 1.436 365 H CB 0.333 30.046 29.762 -0.082 0.000 1.462 365 H HN 0.185 nan 8.280 nan 0.000 0.511 366 Y N 5.115 125.115 120.300 -0.501 0.000 2.335 366 Y HA -0.009 4.541 4.550 0.000 0.000 0.331 366 Y C 1.726 177.294 175.900 -0.554 0.000 1.094 366 Y CA -0.037 57.798 58.100 -0.443 0.000 1.253 366 Y CB 0.819 38.911 38.460 -0.614 0.000 1.203 366 Y HN 0.662 nan 8.280 nan 0.000 0.508 367 I N 1.547 122.145 120.570 0.047 0.000 2.423 367 I HA -0.114 4.056 4.170 0.000 0.000 0.254 367 I C 1.048 177.285 176.117 0.201 0.000 1.151 367 I CA 1.639 63.019 61.300 0.133 0.000 1.421 367 I CB -0.172 37.834 38.000 0.011 0.000 1.079 367 I HN 0.817 nan 8.210 nan 0.000 0.431 368 G N -0.957 107.928 108.800 0.141 0.000 2.348 368 G HA2 0.276 4.236 3.960 0.000 0.000 0.296 368 G HA3 0.276 4.236 3.960 0.000 0.000 0.296 368 G C -3.050 171.886 174.900 0.060 0.000 1.258 368 G CA -0.757 44.417 45.100 0.123 0.000 0.868 368 G HN -0.190 nan 8.290 nan 0.000 0.488 369 P HA 0.382 nan 4.420 nan 0.000 0.272 369 P C -0.003 177.338 177.300 0.067 0.000 1.230 369 P CA -0.565 62.480 63.100 -0.092 0.000 0.788 369 P CB 0.611 32.181 31.700 -0.218 0.000 0.949 370 L N 2.586 123.927 121.223 0.197 0.000 2.559 370 L HA 0.026 4.366 4.340 0.000 0.000 0.274 370 L C 0.637 177.629 176.870 0.204 0.000 1.205 370 L CA 0.764 55.594 54.840 -0.016 0.000 0.907 370 L CB -0.666 41.361 42.059 -0.053 0.000 1.153 370 L HN 0.333 nan 8.230 nan 0.000 0.490 371 F N 3.158 123.059 119.950 -0.081 0.000 2.490 371 F HA 0.334 4.861 4.527 0.000 0.000 0.280 371 F C 0.597 176.299 175.800 -0.162 0.000 1.030 371 F CA 0.355 58.389 58.000 0.057 0.000 1.367 371 F CB 0.394 39.435 39.000 0.069 0.000 1.131 371 F HN 0.614 nan 8.300 nan 0.000 0.632 372 E N 1.273 121.300 120.200 -0.288 0.000 2.311 372 E HA 0.230 4.580 4.350 0.000 0.000 0.281 372 E C -1.644 174.788 176.600 -0.279 0.000 0.905 372 E CA -0.790 55.413 56.400 -0.329 0.000 0.778 372 E CB 1.498 31.056 29.700 -0.236 0.000 1.240 372 E HN -0.103 nan 8.360 nan 0.000 0.410 373 K N 2.810 123.076 120.400 -0.224 0.000 2.205 373 K HA 0.183 4.503 4.320 0.000 0.000 0.279 373 K C -1.004 175.532 176.600 -0.106 0.000 1.027 373 K CA -0.337 55.851 56.287 -0.165 0.000 0.932 373 K CB 1.125 33.546 32.500 -0.131 0.000 1.032 373 K HN 0.400 nan 8.250 nan 0.000 0.466 374 D N 4.364 124.722 120.400 -0.070 0.000 2.454 374 D HA 0.155 4.795 4.640 0.000 0.000 0.225 374 D C -0.016 176.280 176.300 -0.007 0.000 1.081 374 D CA -0.246 53.740 54.000 -0.025 0.000 0.864 374 D CB 0.859 41.659 40.800 -0.000 0.000 1.040 374 D HN 0.479 nan 8.370 nan 0.000 0.517 375 K N 2.208 122.605 120.400 -0.005 0.000 2.148 375 K HA -0.070 4.250 4.320 0.000 0.000 0.204 375 K C 1.595 178.205 176.600 0.017 0.000 1.050 375 K CA 0.709 56.999 56.287 0.004 0.000 0.942 375 K CB 0.037 32.538 32.500 0.003 0.000 0.724 375 K HN 0.460 nan 8.250 nan 0.000 0.446 376 A N 1.267 124.101 122.820 0.023 0.000 1.873 376 A HA -0.126 4.194 4.320 0.000 0.000 0.215 376 A C 0.705 178.309 177.584 0.034 0.000 1.186 376 A CA 1.336 53.391 52.037 0.030 0.000 0.616 376 A CB -0.002 19.019 19.000 0.036 0.000 0.823 376 A HN 0.237 nan 8.150 nan 0.000 0.442 377 D N -1.936 118.487 120.400 0.038 0.000 2.476 377 D HA 0.447 5.087 4.640 0.000 0.000 0.251 377 D C 0.339 176.671 176.300 0.053 0.000 1.291 377 D CA -0.133 53.896 54.000 0.048 0.000 0.939 377 D CB 1.296 42.129 40.800 0.055 0.000 1.221 377 D HN -0.023 nan 8.370 nan 0.000 0.567 378 S N 1.090 116.821 115.700 0.053 0.000 2.447 378 S HA -0.134 4.336 4.470 0.000 0.000 0.233 378 S C 1.952 176.617 174.600 0.107 0.000 1.006 378 S CA 1.483 59.719 58.200 0.058 0.000 0.957 378 S CB -0.162 63.069 63.200 0.051 0.000 0.773 378 S HN 0.760 nan 8.310 nan 0.000 0.507 379 T N -0.211 114.417 114.554 0.123 0.000 3.072 379 T HA -0.028 4.322 4.350 0.000 0.000 0.266 379 T C 0.460 175.283 174.700 0.204 0.000 1.127 379 T CA 0.914 63.120 62.100 0.178 0.000 1.107 379 T CB -0.280 68.672 68.868 0.140 0.000 0.910 379 T HN 0.148 nan 8.240 nan 0.000 0.513 380 D N 1.214 121.706 120.400 0.153 0.000 2.342 380 D HA 0.201 4.841 4.640 0.000 0.000 0.221 380 D C -0.012 176.347 176.300 0.097 0.000 1.101 380 D CA -0.265 53.824 54.000 0.148 0.000 0.837 380 D CB -0.300 40.562 40.800 0.103 0.000 0.938 380 D HN 0.311 nan 8.370 nan 0.000 0.508 381 N N 0.653 119.398 118.700 0.075 0.000 2.441 381 N HA 0.131 4.871 4.740 0.000 0.000 0.251 381 N C 0.086 175.403 175.510 -0.322 0.000 1.242 381 N CA 0.211 53.181 53.050 -0.134 0.000 0.898 381 N CB 0.937 39.305 38.487 -0.198 0.000 1.100 381 N HN 0.104 nan 8.380 nan 0.000 0.443 382 I N 1.946 122.151 120.570 -0.608 0.000 2.412 382 I HA 0.284 4.454 4.170 0.000 0.000 0.296 382 I C -0.641 174.910 176.117 -0.944 0.000 0.987 382 I CA -0.665 60.000 61.300 -1.058 0.000 1.180 382 I CB 0.746 38.273 38.000 -0.789 0.000 1.340 382 I HN 0.312 nan 8.210 nan 0.000 0.455 383 Y N 4.434 124.317 120.300 -0.695 0.000 2.485 383 Y HA 0.438 4.988 4.550 0.000 0.000 0.345 383 Y C -0.120 175.856 175.900 0.127 0.000 0.998 383 Y CA -0.813 57.233 58.100 -0.090 0.000 1.059 383 Y CB 1.526 40.010 38.460 0.041 0.000 1.234 383 Y HN 0.443 nan 8.280 nan 0.000 0.461 384 Y N -0.252 120.290 120.300 0.404 0.000 2.480 384 Y HA 0.682 5.232 4.550 0.000 0.000 0.323 384 Y C -1.316 174.912 175.900 0.547 0.000 1.267 384 Y CA -1.944 56.445 58.100 0.481 0.000 1.336 384 Y CB 1.063 39.935 38.460 0.688 0.000 1.361 384 Y HN 0.543 nan 8.280 nan 0.000 0.518 385 Y N 2.002 122.664 120.300 0.603 0.000 2.412 385 Y HA 0.381 4.931 4.550 0.000 0.000 0.339 385 Y C -2.670 173.367 175.900 0.228 0.000 1.151 385 Y CA -2.991 55.309 58.100 0.333 0.000 1.355 385 Y CB 1.338 39.961 38.460 0.271 0.000 1.120 385 Y HN 0.375 nan 8.280 nan 0.000 0.529 386 P HA -0.228 nan 4.420 nan 0.000 0.217 386 P C 1.290 178.009 177.300 -0.968 0.000 1.151 386 P CA 1.914 64.629 63.100 -0.640 0.000 0.849 386 P CB 0.348 31.856 31.700 -0.319 0.000 0.787 387 K N -0.368 119.097 120.400 -1.558 0.000 2.360 387 K HA -0.059 4.261 4.320 0.000 0.000 0.201 387 K C 2.098 178.124 176.600 -0.957 0.000 1.046 387 K CA 1.220 56.373 56.287 -1.890 0.000 0.945 387 K CB -0.892 30.661 32.500 -1.578 0.000 0.750 387 K HN 0.080 nan 8.250 nan 0.000 0.464 388 G N 1.332 109.778 108.800 -0.590 0.000 2.432 388 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 388 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 388 G C 1.399 175.975 174.900 -0.540 0.000 1.135 388 G CA 0.699 45.774 45.100 -0.042 0.000 0.767 388 G HN 0.388 nan 8.290 nan 0.000 0.550 389 I N -1.038 119.119 120.570 -0.688 0.000 2.315 389 I HA -0.100 4.070 4.170 0.000 0.000 0.248 389 I C 2.375 178.305 176.117 -0.311 0.000 1.117 389 I CA 0.989 61.888 61.300 -0.669 0.000 1.404 389 I CB -0.032 37.774 38.000 -0.323 0.000 1.071 389 I HN 0.296 nan 8.210 nan 0.000 0.419 390 Y N 1.133 121.213 120.300 -0.367 0.000 2.114 390 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 390 Y C 2.686 178.390 175.900 -0.326 0.000 1.143 390 Y CA 2.066 60.024 58.100 -0.236 0.000 1.135 390 Y CB -0.519 37.838 38.460 -0.172 0.000 0.980 390 Y HN 0.125 nan 8.280 nan 0.000 0.499 391 S N -0.594 114.957 115.700 -0.248 0.000 2.368 391 S HA -0.191 4.279 4.470 0.000 0.000 0.225 391 S C 2.143 176.247 174.600 -0.827 0.000 1.030 391 S CA 1.407 59.177 58.200 -0.716 0.000 0.999 391 S CB -0.733 61.592 63.200 -1.458 0.000 0.844 391 S HN 0.331 nan 8.310 nan 0.000 0.459 392 V N 2.330 121.935 119.914 -0.516 0.000 2.261 392 V HA -0.180 3.940 4.120 0.000 0.000 0.246 392 V C 2.420 178.580 176.094 0.109 0.000 1.047 392 V CA 1.465 63.719 62.300 -0.077 0.000 1.015 392 V CB -0.578 31.247 31.823 0.004 0.000 0.642 392 V HN 0.444 nan 8.190 nan 0.000 0.446 393 M N -0.055 119.506 119.600 -0.066 0.000 2.108 393 M HA -0.190 4.290 4.480 0.000 0.000 0.261 393 M C 2.077 178.384 176.300 0.011 0.000 1.066 393 M CA 2.120 57.410 55.300 -0.018 0.000 1.107 393 M CB -1.493 31.050 32.600 -0.096 0.000 1.356 393 M HN 0.497 nan 8.290 nan 0.000 0.406 394 D N -0.553 119.770 120.400 -0.128 0.000 2.117 394 D HA -0.226 4.414 4.640 0.000 0.000 0.197 394 D C 1.998 178.318 176.300 0.033 0.000 0.987 394 D CA 1.235 55.168 54.000 -0.112 0.000 0.829 394 D CB -0.180 40.491 40.800 -0.214 0.000 0.961 394 D HN 0.345 nan 8.370 nan 0.000 0.460 395 Y N -0.424 119.842 120.300 -0.057 0.000 2.145 395 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 395 Y C 1.843 177.779 175.900 0.061 0.000 1.145 395 Y CA 1.545 59.662 58.100 0.029 0.000 1.148 395 Y CB -0.536 38.015 38.460 0.151 0.000 0.981 395 Y HN -0.020 nan 8.280 nan 0.000 0.507 396 F N 0.703 120.755 119.950 0.170 0.000 2.134 396 F HA -0.183 4.344 4.527 0.000 0.000 0.299 396 F C 2.575 178.407 175.800 0.053 0.000 1.097 396 F CA 2.112 60.222 58.000 0.183 0.000 1.264 396 F CB -0.595 38.541 39.000 0.226 0.000 1.001 396 F HN -0.021 nan 8.300 nan 0.000 0.479 397 K N 0.168 120.677 120.400 0.181 0.000 2.032 397 K HA -0.202 4.118 4.320 0.000 0.000 0.209 397 K C 1.850 178.425 176.600 -0.041 0.000 1.048 397 K CA 1.859 58.194 56.287 0.080 0.000 0.927 397 K CB -0.123 32.404 32.500 0.045 0.000 0.712 397 K HN 0.149 nan 8.250 nan 0.000 0.441 398 N N 0.667 119.294 118.700 -0.121 0.000 2.250 398 N HA -0.123 4.617 4.740 0.000 0.000 0.181 398 N C 1.611 176.881 175.510 -0.400 0.000 1.017 398 N CA 1.175 54.102 53.050 -0.205 0.000 0.866 398 N CB -0.044 38.349 38.487 -0.157 0.000 0.985 398 N HN 0.200 nan 8.380 nan 0.000 0.429 399 K N -0.444 119.567 120.400 -0.649 0.000 2.242 399 K HA 0.073 4.393 4.320 0.000 0.000 0.200 399 K C -0.086 175.910 176.600 -1.006 0.000 1.050 399 K CA 0.690 56.380 56.287 -0.995 0.000 0.981 399 K CB 0.180 31.660 32.500 -1.700 0.000 0.795 399 K HN 0.048 nan 8.250 nan 0.000 0.477 400 Y N -0.084 119.981 120.300 -0.391 0.000 2.722 400 Y HA 0.253 4.803 4.550 0.000 0.000 0.314 400 Y C -1.129 174.831 175.900 0.101 0.000 1.008 400 Y CA -1.281 56.722 58.100 -0.162 0.000 1.294 400 Y CB -0.307 38.093 38.460 -0.099 0.000 1.231 400 Y HN 0.017 nan 8.280 nan 0.000 0.558 401 Y N -0.842 119.542 120.300 0.139 0.000 3.477 401 Y HA -0.339 4.211 4.550 0.000 0.000 0.216 401 Y C 0.731 176.729 175.900 0.163 0.000 1.296 401 Y CA 0.373 58.557 58.100 0.140 0.000 1.535 401 Y CB -2.178 36.383 38.460 0.168 0.000 1.482 401 Y HN 0.540 nan 8.280 nan 0.000 0.597 402 N N -0.773 118.050 118.700 0.205 0.000 2.667 402 N HA -0.137 4.603 4.740 0.000 0.000 0.263 402 N C -2.475 173.179 175.510 0.240 0.000 1.038 402 N CA 0.759 53.921 53.050 0.187 0.000 0.749 402 N CB 0.207 38.779 38.487 0.141 0.000 0.892 402 N HN 0.461 nan 8.380 nan 0.000 0.546 403 P HA 0.197 nan 4.420 nan 0.000 0.276 403 P C -0.099 177.354 177.300 0.255 0.000 1.244 403 P CA -0.765 62.539 63.100 0.341 0.000 0.801 403 P CB 0.796 32.719 31.700 0.372 0.000 1.006 404 L N 2.471 123.869 121.223 0.290 0.000 2.367 404 L HA 0.354 4.694 4.340 0.000 0.000 0.275 404 L C -0.523 176.484 176.870 0.229 0.000 1.129 404 L CA 0.141 55.111 54.840 0.217 0.000 0.839 404 L CB -0.519 41.708 42.059 0.280 0.000 1.133 404 L HN 0.228 nan 8.230 nan 0.000 0.453 405 I N 5.103 125.693 120.570 0.033 0.000 2.608 405 I HA 0.363 4.533 4.170 0.000 0.000 0.295 405 I C -1.298 174.664 176.117 -0.259 0.000 1.049 405 I CA -0.563 60.753 61.300 0.026 0.000 1.063 405 I CB 1.872 39.865 38.000 -0.013 0.000 1.248 405 I HN 0.482 nan 8.210 nan 0.000 0.424 406 Y N 4.143 124.472 120.300 0.049 0.000 2.376 406 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 406 Y C -0.131 175.710 175.900 -0.098 0.000 0.965 406 Y CA -0.943 57.083 58.100 -0.124 0.000 1.078 406 Y CB 1.946 40.250 38.460 -0.260 0.000 1.193 406 Y HN 0.102 nan 8.280 nan 0.000 0.452 407 V N 3.363 123.277 119.914 0.000 0.000 2.397 407 V HA 0.035 4.155 4.120 0.000 0.000 0.262 407 V C 0.758 176.775 176.094 -0.128 0.000 1.047 407 V CA 0.418 62.710 62.300 -0.013 0.000 1.003 407 V CB 0.245 32.137 31.823 0.115 0.000 1.037 407 V HN 1.049 nan 8.190 nan 0.000 0.480 408 T N 1.381 115.870 114.554 -0.108 0.000 3.081 408 T HA 0.269 4.619 4.350 0.000 0.000 0.250 408 T C 0.249 174.880 174.700 -0.115 0.000 1.100 408 T CA -0.042 61.983 62.100 -0.126 0.000 1.038 408 T CB 0.050 68.894 68.868 -0.039 0.000 0.962 408 T HN 0.734 nan 8.240 nan 0.000 0.516 409 E N 0.665 120.764 120.200 -0.168 0.000 2.378 409 E HA 0.477 4.827 4.350 0.000 0.000 0.283 409 E C -1.445 174.957 176.600 -0.331 0.000 0.979 409 E CA -0.915 55.395 56.400 -0.150 0.000 0.795 409 E CB 1.349 30.987 29.700 -0.103 0.000 1.221 409 E HN 0.165 nan 8.360 nan 0.000 0.428 410 N N 1.361 119.911 118.700 -0.251 0.000 2.718 410 N HA 0.480 5.220 4.740 0.000 0.000 0.260 410 N C -1.369 174.233 175.510 0.153 0.000 1.089 410 N CA -0.079 52.846 53.050 -0.208 0.000 1.021 410 N CB 1.804 40.284 38.487 -0.012 0.000 1.618 410 N HN 0.721 nan 8.380 nan 0.000 0.554 411 G N 1.905 110.923 108.800 0.363 0.000 2.340 411 G HA2 0.487 4.447 3.960 0.000 0.000 0.299 411 G HA3 0.487 4.447 3.960 0.000 0.000 0.299 411 G C -2.070 172.874 174.900 0.072 0.000 1.291 411 G CA -0.572 44.737 45.100 0.347 0.000 0.841 411 G HN 0.563 nan 8.290 nan 0.000 0.500 412 I N 0.006 120.526 120.570 -0.083 0.000 2.913 412 I HA 0.645 4.815 4.170 0.000 0.000 0.302 412 I C 0.012 175.661 176.117 -0.780 0.000 1.246 412 I CA -0.738 60.209 61.300 -0.589 0.000 1.010 412 I CB 2.274 39.721 38.000 -0.921 0.000 1.259 412 I HN 0.925 nan 8.210 nan 0.000 0.434 413 S N 3.216 118.138 115.700 -1.297 0.000 2.687 413 S HA 0.817 5.287 4.470 0.000 0.000 0.283 413 S C -0.322 173.889 174.600 -0.648 0.000 1.170 413 S CA -0.115 57.299 58.200 -1.311 0.000 1.008 413 S CB 1.609 63.960 63.200 -1.415 0.000 1.026 413 S HN 0.744 nan 8.310 nan 0.000 0.541 414 T N -1.589 112.702 114.554 -0.438 0.000 2.907 414 T HA 0.685 5.035 4.350 0.000 0.000 0.292 414 T C -3.341 171.254 174.700 -0.175 0.000 1.043 414 T CA -2.296 59.659 62.100 -0.242 0.000 1.003 414 T CB 1.059 69.839 68.868 -0.146 0.000 1.084 414 T HN 0.408 nan 8.240 nan 0.000 0.483 415 P HA 0.224 nan 4.420 nan 0.000 0.268 415 P C 1.119 178.417 177.300 -0.003 0.000 1.205 415 P CA -0.114 62.948 63.100 -0.063 0.000 0.771 415 P CB 0.262 31.934 31.700 -0.046 0.000 0.858 416 G N 1.796 110.615 108.800 0.030 0.000 2.534 416 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 416 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 416 G C 0.875 175.830 174.900 0.091 0.000 1.128 416 G CA 0.250 45.411 45.100 0.102 0.000 0.784 416 G HN 0.383 nan 8.290 nan 0.000 0.542 417 D N 0.699 121.131 120.400 0.054 0.000 2.348 417 D HA 0.014 4.654 4.640 0.000 0.000 0.216 417 D C 1.097 177.424 176.300 0.045 0.000 0.970 417 D CA 0.312 54.340 54.000 0.048 0.000 0.889 417 D CB 0.162 40.979 40.800 0.028 0.000 0.912 417 D HN 0.449 nan 8.370 nan 0.000 0.524 418 E N 1.192 121.417 120.200 0.042 0.000 2.404 418 E HA 0.062 4.412 4.350 0.000 0.000 0.261 418 E C 0.470 177.100 176.600 0.050 0.000 1.074 418 E CA -0.364 56.056 56.400 0.033 0.000 0.917 418 E CB 0.483 30.196 29.700 0.022 0.000 0.965 418 E HN 0.206 nan 8.360 nan 0.000 0.433 419 N N 0.938 119.653 118.700 0.025 0.000 2.413 419 N HA 0.047 4.787 4.740 0.000 0.000 0.266 419 N C 0.678 176.175 175.510 -0.022 0.000 1.238 419 N CA -0.461 52.599 53.050 0.018 0.000 0.972 419 N CB 0.618 39.104 38.487 -0.002 0.000 1.210 419 N HN 0.423 nan 8.380 nan 0.000 0.547 420 R N -0.069 120.389 120.500 -0.070 0.000 2.115 420 R HA -0.239 4.101 4.340 0.000 0.000 0.239 420 R C 1.070 177.185 176.300 -0.308 0.000 1.133 420 R CA 2.038 57.961 56.100 -0.296 0.000 0.935 420 R CB -0.470 29.631 30.300 -0.331 0.000 0.853 420 R HN 0.616 nan 8.270 nan 0.000 0.433 421 N N 0.534 119.123 118.700 -0.184 0.000 2.061 421 N HA -0.204 4.536 4.740 0.000 0.000 0.193 421 N C 1.814 177.255 175.510 -0.115 0.000 1.030 421 N CA 1.817 54.779 53.050 -0.146 0.000 0.856 421 N CB -0.325 38.111 38.487 -0.085 0.000 1.023 421 N HN 0.449 nan 8.380 nan 0.000 0.424 422 Q N -0.090 119.665 119.800 -0.075 0.000 2.084 422 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 422 Q C 2.082 178.046 176.000 -0.058 0.000 0.978 422 Q CA 1.335 57.113 55.803 -0.041 0.000 0.844 422 Q CB -0.087 28.642 28.738 -0.015 0.000 0.898 422 Q HN 0.275 nan 8.270 nan 0.000 0.426 423 S N 0.409 116.068 115.700 -0.068 0.000 2.368 423 S HA -0.108 4.362 4.470 0.000 0.000 0.225 423 S C 1.873 176.423 174.600 -0.082 0.000 1.030 423 S CA 1.026 59.208 58.200 -0.030 0.000 0.999 423 S CB -0.059 63.198 63.200 0.095 0.000 0.844 423 S HN 0.310 nan 8.310 nan 0.000 0.459 424 M N 0.780 120.264 119.600 -0.192 0.000 2.229 424 M HA 0.090 4.570 4.480 0.000 0.000 0.264 424 M C 0.729 176.912 176.300 -0.194 0.000 1.063 424 M CA 1.014 56.197 55.300 -0.194 0.000 1.114 424 M CB -1.160 31.297 32.600 -0.239 0.000 1.387 424 M HN 0.226 nan 8.290 nan 0.000 0.420 425 L N 2.687 123.793 121.223 -0.196 0.000 2.536 425 L HA 0.046 4.386 4.340 0.000 0.000 0.242 425 L C 0.103 176.757 176.870 -0.360 0.000 1.280 425 L CA -0.494 54.148 54.840 -0.331 0.000 1.221 425 L CB -0.608 41.389 42.059 -0.105 0.000 1.449 425 L HN 0.196 nan 8.230 nan 0.000 0.405 426 D N -0.876 119.319 120.400 -0.342 0.000 2.896 426 D HA -0.049 4.591 4.640 0.000 0.000 0.240 426 D C 0.814 177.013 176.300 -0.168 0.000 1.193 426 D CA -0.465 53.427 54.000 -0.181 0.000 0.983 426 D CB 0.168 40.903 40.800 -0.109 0.000 1.074 426 D HN 0.264 nan 8.370 nan 0.000 0.496 427 Y N 0.777 121.077 120.300 -0.000 0.000 2.333 427 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 427 Y C 2.800 178.707 175.900 0.012 0.000 1.144 427 Y CA 1.510 59.608 58.100 -0.004 0.000 1.228 427 Y CB -0.648 37.818 38.460 0.009 0.000 0.985 427 Y HN 0.305 nan 8.280 nan 0.000 0.542 428 T N -1.539 113.113 114.554 0.163 0.000 2.867 428 T HA -0.215 4.135 4.350 0.000 0.000 0.268 428 T C 1.911 176.677 174.700 0.109 0.000 1.057 428 T CA 1.340 63.535 62.100 0.159 0.000 1.136 428 T CB -0.277 68.659 68.868 0.114 0.000 0.874 428 T HN 0.349 nan 8.240 nan 0.000 0.466 429 R N 0.807 121.322 120.500 0.025 0.000 2.093 429 R HA 0.165 4.505 4.340 0.000 0.000 0.224 429 R C 2.410 178.688 176.300 -0.038 0.000 1.101 429 R CA 0.855 56.954 56.100 -0.001 0.000 0.979 429 R CB -0.413 29.868 30.300 -0.032 0.000 0.877 429 R HN 0.448 nan 8.270 nan 0.000 0.441 430 I N 1.176 121.660 120.570 -0.143 0.000 2.226 430 I HA -0.277 3.893 4.170 0.000 0.000 0.245 430 I C 1.519 177.382 176.117 -0.424 0.000 1.100 430 I CA 1.315 62.327 61.300 -0.480 0.000 1.374 430 I CB -0.323 37.395 38.000 -0.470 0.000 1.057 430 I HN 0.189 nan 8.210 nan 0.000 0.413 431 D N -0.050 120.291 120.400 -0.098 0.000 2.117 431 D HA -0.215 4.425 4.640 0.000 0.000 0.198 431 D C 1.910 178.145 176.300 -0.108 0.000 0.982 431 D CA 1.257 55.254 54.000 -0.004 0.000 0.828 431 D CB -0.295 40.718 40.800 0.353 0.000 0.967 431 D HN 0.360 nan 8.370 nan 0.000 0.464 432 Y N 1.216 121.467 120.300 -0.080 0.000 2.133 432 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 432 Y C 2.166 178.067 175.900 0.001 0.000 1.134 432 Y CA 1.407 59.432 58.100 -0.126 0.000 1.133 432 Y CB -0.362 37.948 38.460 -0.250 0.000 0.987 432 Y HN -0.103 nan 8.280 nan 0.000 0.502 433 L N -0.156 121.128 121.223 0.102 0.000 2.017 433 L HA -0.260 4.080 4.340 0.000 0.000 0.208 433 L C 2.900 179.748 176.870 -0.037 0.000 1.073 433 L CA 1.468 56.363 54.840 0.092 0.000 0.745 433 L CB -1.130 41.008 42.059 0.133 0.000 0.894 433 L HN 0.582 nan 8.230 nan 0.000 0.432 434 c N -1.326 117.122 118.600 -0.254 0.000 2.440 434 c HA -0.081 4.489 4.570 0.000 0.000 0.278 434 c C 3.203 177.213 174.090 -0.133 0.000 1.295 434 c CA 0.338 56.588 56.329 -0.133 0.000 1.738 434 c CB -1.247 41.137 42.510 -0.210 0.000 1.987 434 c HN 0.617 nan 8.230 nan 0.000 0.492 435 S N 0.752 116.267 115.700 -0.308 0.000 2.383 435 S HA -0.225 4.245 4.470 0.000 0.000 0.227 435 S C 1.564 176.033 174.600 -0.219 0.000 1.026 435 S CA 1.816 59.774 58.200 -0.404 0.000 0.981 435 S CB -1.075 61.579 63.200 -0.911 0.000 0.818 435 S HN 0.797 nan 8.310 nan 0.000 0.472 436 H N 1.268 120.241 119.070 -0.161 0.000 2.395 436 H HA 0.299 4.855 4.556 0.000 0.000 0.299 436 H C 2.016 177.369 175.328 0.043 0.000 1.070 436 H CA 1.372 57.402 56.048 -0.030 0.000 1.356 436 H CB -0.302 29.403 29.762 -0.094 0.000 1.401 436 H HN 0.243 nan 8.280 nan 0.000 0.524 437 L N -0.693 120.576 121.223 0.076 0.000 2.083 437 L HA -0.235 4.105 4.340 0.000 0.000 0.209 437 L C 2.614 179.604 176.870 0.200 0.000 1.083 437 L CA 0.883 55.773 54.840 0.083 0.000 0.752 437 L CB -0.380 41.644 42.059 -0.059 0.000 0.899 437 L HN 0.461 nan 8.230 nan 0.000 0.433 438 c N -0.184 118.462 118.600 0.075 0.000 2.413 438 c HA -0.231 4.339 4.570 0.000 0.000 0.277 438 c C 2.721 176.753 174.090 -0.097 0.000 1.228 438 c CA 0.733 57.033 56.329 -0.050 0.000 1.731 438 c CB -0.845 41.553 42.510 -0.188 0.000 2.042 438 c HN 0.463 nan 8.230 nan 0.000 0.468 439 F N 0.331 120.266 119.950 -0.026 0.000 2.216 439 F HA -0.021 4.506 4.527 0.000 0.000 0.300 439 F C 2.030 177.872 175.800 0.070 0.000 1.085 439 F CA 1.425 59.430 58.000 0.009 0.000 1.326 439 F CB -0.770 38.189 39.000 -0.070 0.000 1.027 439 F HN 0.181 nan 8.300 nan 0.000 0.497 440 L N 0.533 121.899 121.223 0.240 0.000 2.017 440 L HA -0.229 4.111 4.340 0.000 0.000 0.208 440 L C 2.163 179.091 176.870 0.097 0.000 1.073 440 L CA 1.828 56.793 54.840 0.208 0.000 0.745 440 L CB -1.120 41.116 42.059 0.296 0.000 0.894 440 L HN 0.094 nan 8.230 nan 0.000 0.432 441 N N -0.122 118.540 118.700 -0.063 0.000 2.104 441 N HA -0.282 4.458 4.740 0.000 0.000 0.190 441 N C 1.966 177.343 175.510 -0.222 0.000 1.024 441 N CA 1.880 54.636 53.050 -0.490 0.000 0.853 441 N CB -0.214 37.791 38.487 -0.803 0.000 1.008 441 N HN 0.393 nan 8.380 nan 0.000 0.424 442 K N -0.344 120.014 120.400 -0.071 0.000 2.057 442 K HA -0.074 4.246 4.320 0.000 0.000 0.207 442 K C 1.813 178.493 176.600 0.133 0.000 1.049 442 K CA 1.091 57.405 56.287 0.045 0.000 0.931 442 K CB -0.332 32.221 32.500 0.088 0.000 0.714 442 K HN 0.111 nan 8.250 nan 0.000 0.440 443 V N 1.126 121.093 119.914 0.089 0.000 2.548 443 V HA -0.149 3.971 4.120 0.000 0.000 0.249 443 V C 1.958 177.962 176.094 -0.151 0.000 1.055 443 V CA 1.255 63.402 62.300 -0.255 0.000 1.065 443 V CB -0.157 31.337 31.823 -0.547 0.000 0.681 443 V HN 0.311 nan 8.190 nan 0.000 0.462 444 I N -0.384 120.143 120.570 -0.071 0.000 2.202 444 I HA -0.237 3.933 4.170 0.000 0.000 0.242 444 I C 2.540 178.627 176.117 -0.049 0.000 1.091 444 I CA 1.731 63.007 61.300 -0.041 0.000 1.368 444 I CB -0.375 37.617 38.000 -0.014 0.000 1.058 444 I HN 0.230 nan 8.210 nan 0.000 0.410 445 K N 0.460 120.820 120.400 -0.067 0.000 2.062 445 K HA -0.128 4.192 4.320 0.000 0.000 0.205 445 K C 1.977 178.567 176.600 -0.017 0.000 1.051 445 K CA 1.257 57.514 56.287 -0.049 0.000 0.941 445 K CB -0.031 32.426 32.500 -0.072 0.000 0.719 445 K HN 0.376 nan 8.250 nan 0.000 0.440 446 E N 0.195 120.398 120.200 0.005 0.000 2.122 446 E HA -0.044 4.306 4.350 0.000 0.000 0.190 446 E C 1.388 177.992 176.600 0.007 0.000 0.977 446 E CA 0.672 57.096 56.400 0.039 0.000 0.820 446 E CB 0.357 30.143 29.700 0.143 0.000 0.770 446 E HN 0.040 nan 8.360 nan 0.000 0.462 447 K N 0.369 120.737 120.400 -0.054 0.000 2.374 447 K HA 0.037 4.357 4.320 0.000 0.000 0.202 447 K C -0.236 176.338 176.600 -0.044 0.000 1.040 447 K CA 0.124 56.370 56.287 -0.068 0.000 1.085 447 K CB 0.785 33.186 32.500 -0.164 0.000 0.873 447 K HN -0.058 nan 8.250 nan 0.000 0.539 448 D N 1.365 121.746 120.400 -0.032 0.000 2.800 448 D HA -0.135 4.505 4.640 0.000 0.000 0.232 448 D C -0.304 175.998 176.300 0.002 0.000 1.137 448 D CA 0.565 54.561 54.000 -0.007 0.000 0.718 448 D CB -1.368 39.436 40.800 0.007 0.000 1.084 448 D HN 0.104 nan 8.370 nan 0.000 0.432 449 V N -1.248 118.657 119.914 -0.015 0.000 2.572 449 V HA 0.300 4.420 4.120 0.000 0.000 0.291 449 V C 0.945 177.060 176.094 0.034 0.000 1.039 449 V CA -0.539 61.765 62.300 0.006 0.000 1.055 449 V CB 1.550 33.359 31.823 -0.023 0.000 0.969 449 V HN 0.246 nan 8.190 nan 0.000 0.482 450 N N 4.387 123.116 118.700 0.048 0.000 3.050 450 N HA 0.197 4.937 4.740 0.000 0.000 0.289 450 N C -0.619 174.887 175.510 -0.007 0.000 1.209 450 N CA -0.048 53.026 53.050 0.040 0.000 1.154 450 N CB -0.255 38.270 38.487 0.062 0.000 1.444 450 N HN 0.697 nan 8.380 nan 0.000 0.529 451 V N 3.026 122.947 119.914 0.012 0.000 2.407 451 V HA 0.261 4.381 4.120 0.000 0.000 0.278 451 V C 1.037 177.077 176.094 -0.090 0.000 1.037 451 V CA -0.318 61.961 62.300 -0.035 0.000 0.900 451 V CB 1.592 33.502 31.823 0.145 0.000 0.983 451 V HN 0.411 nan 8.190 nan 0.000 0.459 452 K N 2.831 122.874 120.400 -0.595 0.000 2.438 452 K HA 0.450 4.770 4.320 0.000 0.000 0.206 452 K C 0.513 176.324 176.600 -1.315 0.000 1.081 452 K CA 0.183 56.011 56.287 -0.766 0.000 1.053 452 K CB 1.559 33.707 32.500 -0.587 0.000 0.908 452 K HN 0.853 nan 8.250 nan 0.000 0.556 453 G N 0.500 108.441 108.800 -1.431 0.000 2.576 453 G HA2 0.366 4.326 3.960 0.000 0.000 0.290 453 G HA3 0.366 4.326 3.960 0.000 0.000 0.290 453 G C -2.448 172.134 174.900 -0.529 0.000 1.442 453 G CA -0.563 43.791 45.100 -1.243 0.000 0.792 453 G HN 0.049 nan 8.290 nan 0.000 0.491 454 Y N 0.238 120.283 120.300 -0.426 0.000 2.362 454 Y HA 0.668 5.218 4.550 0.000 0.000 0.326 454 Y C -1.580 174.323 175.900 0.005 0.000 1.083 454 Y CA -1.010 57.057 58.100 -0.054 0.000 1.073 454 Y CB 1.556 40.158 38.460 0.237 0.000 1.211 454 Y HN 0.495 nan 8.280 nan 0.000 0.433 455 L N 6.660 127.618 121.223 -0.442 0.000 2.345 455 L HA 0.796 5.136 4.340 0.000 0.000 0.274 455 L C -0.043 176.566 176.870 -0.434 0.000 0.999 455 L CA -1.050 53.606 54.840 -0.308 0.000 0.849 455 L CB 1.594 43.496 42.059 -0.261 0.000 1.220 455 L HN 0.807 nan 8.230 nan 0.000 0.422 456 A N 3.649 126.277 122.820 -0.320 0.000 2.371 456 A HA 0.250 4.570 4.320 0.000 0.000 0.257 456 A C -0.651 176.942 177.584 0.015 0.000 1.089 456 A CA -0.350 51.554 52.037 -0.221 0.000 0.794 456 A CB 0.661 19.573 19.000 -0.147 0.000 1.029 456 A HN 0.813 nan 8.150 nan 0.000 0.488 457 W N 1.754 123.013 121.300 -0.069 0.000 2.303 457 W HA 0.526 5.186 4.660 0.000 0.000 0.334 457 W C 0.010 176.584 176.519 0.091 0.000 1.197 457 W CA -0.123 57.228 57.345 0.010 0.000 1.262 457 W CB 1.376 30.852 29.460 0.027 0.000 1.153 457 W HN 0.879 nan 8.180 nan 0.000 0.596 458 A N 4.519 127.111 122.820 -0.380 0.000 2.269 458 A HA 0.270 4.590 4.320 0.000 0.000 0.319 458 A C 0.705 178.092 177.584 -0.328 0.000 1.110 458 A CA -0.579 50.985 52.037 -0.789 0.000 0.847 458 A CB 1.248 19.472 19.000 -1.293 0.000 1.161 458 A HN 0.929 nan 8.150 nan 0.000 0.497 459 L N 0.722 121.785 121.223 -0.266 0.000 2.013 459 L HA 0.085 4.425 4.340 0.000 0.000 0.212 459 L C 1.016 177.825 176.870 -0.102 0.000 1.073 459 L CA 1.989 56.768 54.840 -0.102 0.000 0.753 459 L CB -0.165 41.865 42.059 -0.047 0.000 0.890 459 L HN 0.834 nan 8.230 nan 0.000 0.432 460 G N -1.973 106.750 108.800 -0.128 0.000 2.708 460 G HA2 0.290 4.251 3.960 0.000 0.000 0.289 460 G HA3 0.290 4.251 3.960 0.000 0.000 0.289 460 G C -1.783 173.082 174.900 -0.057 0.000 1.416 460 G CA -0.687 44.362 45.100 -0.086 0.000 0.829 460 G HN -0.040 nan 8.290 nan 0.000 0.480 461 D N 0.574 120.956 120.400 -0.032 0.000 2.443 461 D HA 0.293 4.933 4.640 0.000 0.000 0.239 461 D C 0.348 176.858 176.300 0.349 0.000 1.136 461 D CA 0.634 54.709 54.000 0.125 0.000 0.879 461 D CB 1.216 42.010 40.800 -0.010 0.000 1.195 461 D HN 0.545 nan 8.370 nan 0.000 0.443 462 N N -0.209 118.757 118.700 0.444 0.000 3.344 462 N HA 0.147 4.887 4.740 0.000 0.000 0.296 462 N C -1.522 174.060 175.510 0.121 0.000 1.571 462 N CA -0.861 52.420 53.050 0.385 0.000 0.844 462 N CB 0.165 38.727 38.487 0.125 0.000 1.718 462 N HN 0.318 nan 8.380 nan 0.000 0.589 463 Y N 0.438 120.596 120.300 -0.237 0.000 2.359 463 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 463 Y C -0.146 175.461 175.900 -0.488 0.000 1.058 463 Y CA -0.376 57.257 58.100 -0.778 0.000 1.244 463 Y CB 0.734 38.780 38.460 -0.691 0.000 1.187 463 Y HN 0.677 nan 8.280 nan 0.000 0.510 464 E N 5.899 125.374 120.200 -1.208 0.000 2.146 464 E HA 0.265 4.615 4.350 0.000 0.000 0.282 464 E C -1.378 174.559 176.600 -1.105 0.000 0.989 464 E CA -0.547 55.364 56.400 -0.814 0.000 0.799 464 E CB 0.099 29.654 29.700 -0.242 0.000 1.088 464 E HN 0.495 nan 8.360 nan 0.000 0.397 465 F N 4.571 124.193 119.950 -0.546 0.000 2.623 465 F HA -0.069 4.458 4.527 0.000 0.000 0.386 465 F C 1.422 177.212 175.800 -0.016 0.000 1.068 465 F CA 1.585 59.440 58.000 -0.243 0.000 1.265 465 F CB -0.195 38.702 39.000 -0.171 0.000 1.026 465 F HN 0.809 nan 8.300 nan 0.000 0.568 466 N N -0.704 118.273 118.700 0.461 0.000 2.951 466 N HA -0.257 4.483 4.740 0.000 0.000 0.218 466 N C 0.589 176.210 175.510 0.186 0.000 0.858 466 N CA 1.470 54.747 53.050 0.379 0.000 1.050 466 N CB -0.546 38.121 38.487 0.300 0.000 1.012 466 N HN 0.459 nan 8.380 nan 0.000 0.611 467 K N 0.260 120.666 120.400 0.010 0.000 2.438 467 K HA 0.339 4.659 4.320 0.000 0.000 0.206 467 K C 1.425 177.959 176.600 -0.110 0.000 1.081 467 K CA 0.774 57.046 56.287 -0.026 0.000 1.053 467 K CB 0.718 33.198 32.500 -0.033 0.000 0.908 467 K HN 0.367 nan 8.250 nan 0.000 0.556 468 G N 1.988 110.631 108.800 -0.262 0.000 2.591 468 G HA2 -0.341 3.619 3.960 0.000 0.000 0.298 468 G HA3 -0.341 3.619 3.960 0.000 0.000 0.298 468 G C 0.235 174.736 174.900 -0.665 0.000 1.195 468 G CA 0.351 45.282 45.100 -0.282 0.000 0.989 468 G HN 0.216 nan 8.290 nan 0.000 0.551 469 F N 2.020 121.908 119.950 -0.103 0.000 2.708 469 F HA 0.342 4.869 4.527 0.000 0.000 0.300 469 F C 2.381 178.163 175.800 -0.031 0.000 1.118 469 F CA 0.851 58.746 58.000 -0.174 0.000 1.307 469 F CB 0.706 39.404 39.000 -0.504 0.000 0.986 469 F HN 0.556 nan 8.300 nan 0.000 0.522 470 T N -2.266 112.327 114.554 0.064 0.000 3.088 470 T HA 0.174 4.524 4.350 0.000 0.000 0.259 470 T C 0.546 175.265 174.700 0.033 0.000 1.122 470 T CA 0.594 62.732 62.100 0.063 0.000 1.095 470 T CB -0.615 68.277 68.868 0.041 0.000 0.930 470 T HN 0.032 nan 8.240 nan 0.000 0.508 471 V N -2.096 117.827 119.914 0.016 0.000 3.040 471 V HA 0.771 4.891 4.120 0.000 0.000 0.312 471 V C -1.057 175.054 176.094 0.029 0.000 1.115 471 V CA -1.752 60.525 62.300 -0.040 0.000 0.998 471 V CB 2.131 33.871 31.823 -0.137 0.000 1.042 471 V HN 0.141 nan 8.190 nan 0.000 0.433 472 R N 1.740 122.214 120.500 -0.045 0.000 2.599 472 R HA 0.630 4.970 4.340 0.000 0.000 0.295 472 R C -0.983 175.271 176.300 -0.077 0.000 0.963 472 R CA -0.443 55.688 56.100 0.052 0.000 0.883 472 R CB 2.128 32.469 30.300 0.069 0.000 1.171 472 R HN 0.832 nan 8.270 nan 0.000 0.450 473 F N -0.151 119.820 119.950 0.034 0.000 2.706 473 F HA 0.263 4.790 4.527 0.000 0.000 0.313 473 F C 1.424 177.200 175.800 -0.041 0.000 1.096 473 F CA -0.335 57.682 58.000 0.029 0.000 1.219 473 F CB 1.107 40.221 39.000 0.191 0.000 1.051 473 F HN 0.657 nan 8.300 nan 0.000 0.568 474 G N 0.259 109.117 108.800 0.097 0.000 2.544 474 G HA2 0.266 4.226 3.960 0.000 0.000 0.242 474 G HA3 0.266 4.226 3.960 0.000 0.000 0.242 474 G C 0.514 175.423 174.900 0.015 0.000 1.247 474 G CA -0.288 44.816 45.100 0.006 0.000 0.840 474 G HN 0.106 nan 8.290 nan 0.000 0.578 475 L N 0.772 121.998 121.223 0.006 0.000 2.509 475 L HA 0.179 4.519 4.340 0.000 0.000 0.222 475 L C 1.686 178.579 176.870 0.037 0.000 1.123 475 L CA 0.840 55.704 54.840 0.039 0.000 0.856 475 L CB -0.111 41.988 42.059 0.067 0.000 0.985 475 L HN 0.570 nan 8.230 nan 0.000 0.456 476 S N -2.121 113.585 115.700 0.010 0.000 2.532 476 S HA 0.444 4.914 4.470 0.000 0.000 0.299 476 S C -0.887 173.707 174.600 -0.010 0.000 1.105 476 S CA -0.700 57.501 58.200 0.003 0.000 1.018 476 S CB 1.129 64.313 63.200 -0.027 0.000 1.021 476 S HN 0.072 nan 8.310 nan 0.000 0.483 477 Y N 3.536 123.764 120.300 -0.120 0.000 2.319 477 Y HA 0.629 5.179 4.550 0.000 0.000 0.328 477 Y C -0.527 175.223 175.900 -0.251 0.000 1.133 477 Y CA -0.561 57.437 58.100 -0.171 0.000 1.265 477 Y CB 0.561 38.929 38.460 -0.153 0.000 1.218 477 Y HN 0.688 nan 8.280 nan 0.000 0.508 478 I N 5.763 125.718 120.570 -1.025 0.000 2.436 478 I HA 0.174 4.344 4.170 0.000 0.000 0.289 478 I C -1.047 174.158 176.117 -1.519 0.000 1.010 478 I CA -1.004 59.671 61.300 -1.042 0.000 1.098 478 I CB 1.655 39.040 38.000 -1.026 0.000 1.266 478 I HN 0.565 nan 8.210 nan 0.000 0.434 479 D N 5.163 125.051 120.400 -0.855 0.000 2.295 479 D HA 0.106 4.746 4.640 0.000 0.000 0.248 479 D C 0.421 176.400 176.300 -0.534 0.000 1.154 479 D CA -0.145 53.509 54.000 -0.577 0.000 0.857 479 D CB 0.803 41.524 40.800 -0.132 0.000 1.117 479 D HN 0.382 nan 8.370 nan 0.000 0.468 480 W N 2.579 123.773 121.300 -0.176 0.000 2.611 480 W HA -0.001 4.659 4.660 0.000 0.000 0.251 480 W C 1.502 177.937 176.519 -0.140 0.000 1.265 480 W CA -0.479 56.745 57.345 -0.202 0.000 1.295 480 W CB 0.089 29.375 29.460 -0.290 0.000 1.129 480 W HN 0.361 nan 8.180 nan 0.000 0.630 481 N N 0.140 118.873 118.700 0.055 0.000 2.353 481 N HA -0.039 4.701 4.740 0.000 0.000 0.185 481 N C -0.105 175.411 175.510 0.009 0.000 1.098 481 N CA 0.788 53.860 53.050 0.036 0.000 0.872 481 N CB 0.087 38.590 38.487 0.026 0.000 0.970 481 N HN 0.034 nan 8.380 nan 0.000 0.467 482 N N 0.253 118.937 118.700 -0.026 0.000 2.976 482 N HA -0.032 4.708 4.740 0.000 0.000 0.220 482 N C 0.302 175.748 175.510 -0.107 0.000 1.428 482 N CA -0.158 52.866 53.050 -0.043 0.000 0.748 482 N CB 0.246 38.703 38.487 -0.049 0.000 1.484 482 N HN -0.177 nan 8.380 nan 0.000 0.578 483 V N 0.337 120.209 119.914 -0.069 0.000 3.383 483 V HA 0.006 4.126 4.120 0.000 0.000 0.272 483 V C 1.562 177.508 176.094 -0.246 0.000 1.181 483 V CA 1.592 63.819 62.300 -0.122 0.000 1.171 483 V CB -1.089 30.784 31.823 0.083 0.000 0.800 483 V HN 0.439 nan 8.190 nan 0.000 0.515 484 T N 0.778 115.088 114.554 -0.407 0.000 2.652 484 T HA -0.106 4.244 4.350 0.000 0.000 0.267 484 T C 0.700 175.069 174.700 -0.552 0.000 1.039 484 T CA 1.829 63.402 62.100 -0.879 0.000 1.153 484 T CB -0.380 68.060 68.868 -0.715 0.000 0.863 484 T HN 0.611 nan 8.240 nan 0.000 0.428 485 D N 1.098 121.296 120.400 -0.337 0.000 2.339 485 D HA 0.427 5.067 4.640 0.000 0.000 0.245 485 D C 0.031 176.209 176.300 -0.203 0.000 1.115 485 D CA -0.003 53.854 54.000 -0.237 0.000 0.917 485 D CB 0.683 41.384 40.800 -0.165 0.000 1.192 485 D HN 0.073 nan 8.370 nan 0.000 0.428 486 R N 1.348 121.754 120.500 -0.155 0.000 2.422 486 R HA 0.346 4.686 4.340 0.000 0.000 0.307 486 R C -1.144 175.111 176.300 -0.076 0.000 1.004 486 R CA -0.602 55.424 56.100 -0.123 0.000 0.882 486 R CB 1.245 31.477 30.300 -0.113 0.000 1.164 486 R HN 0.181 nan 8.270 nan 0.000 0.489 487 D N 3.315 123.696 120.400 -0.032 0.000 2.256 487 D HA 0.211 4.851 4.640 0.000 0.000 0.240 487 D C 0.131 176.432 176.300 0.002 0.000 1.062 487 D CA -0.513 53.477 54.000 -0.017 0.000 0.832 487 D CB 1.733 42.532 40.800 -0.002 0.000 1.135 487 D HN 0.262 nan 8.370 nan 0.000 0.484 488 L N 2.307 123.525 121.223 -0.009 0.000 2.601 488 L HA -0.022 4.318 4.340 0.000 0.000 0.277 488 L C 1.356 178.229 176.870 0.005 0.000 1.219 488 L CA 0.463 55.308 54.840 0.008 0.000 0.915 488 L CB 0.057 42.125 42.059 0.014 0.000 1.160 488 L HN 0.107 nan 8.230 nan 0.000 0.494 489 K N 2.706 123.115 120.400 0.015 0.000 2.273 489 K HA 0.127 4.447 4.320 0.000 0.000 0.240 489 K C 1.005 177.595 176.600 -0.017 0.000 1.056 489 K CA -0.870 55.407 56.287 -0.017 0.000 0.910 489 K CB 0.565 33.061 32.500 -0.007 0.000 1.196 489 K HN 0.351 nan 8.250 nan 0.000 0.509 490 K N 0.835 121.187 120.400 -0.080 0.000 2.103 490 K HA -0.140 4.180 4.320 0.000 0.000 0.207 490 K C 2.188 178.822 176.600 0.055 0.000 1.048 490 K CA 2.001 58.238 56.287 -0.083 0.000 0.930 490 K CB -0.510 31.784 32.500 -0.343 0.000 0.716 490 K HN 0.693 nan 8.250 nan 0.000 0.444 491 S N -0.189 115.540 115.700 0.049 0.000 2.356 491 S HA -0.102 4.368 4.470 0.000 0.000 0.223 491 S C 2.284 177.077 174.600 0.321 0.000 1.032 491 S CA 1.319 59.636 58.200 0.195 0.000 1.005 491 S CB -0.997 62.273 63.200 0.116 0.000 0.867 491 S HN 0.331 nan 8.310 nan 0.000 0.449 492 G N 1.403 110.318 108.800 0.191 0.000 2.422 492 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 492 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 492 G C 1.533 176.537 174.900 0.173 0.000 1.146 492 G CA 0.831 46.044 45.100 0.189 0.000 0.769 492 G HN 0.636 nan 8.290 nan 0.000 0.547 493 Q N -1.134 118.751 119.800 0.143 0.000 2.119 493 Q HA -0.113 4.227 4.340 0.000 0.000 0.201 493 Q C 2.165 178.262 176.000 0.162 0.000 0.972 493 Q CA 1.335 57.207 55.803 0.115 0.000 0.847 493 Q CB -0.267 28.523 28.738 0.086 0.000 0.903 493 Q HN 0.722 nan 8.270 nan 0.000 0.433 494 W N 0.336 121.691 121.300 0.091 0.000 2.355 494 W HA -0.269 4.391 4.660 0.000 0.000 0.309 494 W C 1.918 178.557 176.519 0.198 0.000 1.206 494 W CA 1.247 58.668 57.345 0.126 0.000 1.284 494 W CB -0.556 28.976 29.460 0.119 0.000 1.145 494 W HN 0.126 nan 8.180 nan 0.000 0.502 495 Y N 1.790 121.921 120.300 -0.281 0.000 2.274 495 Y HA -0.261 4.289 4.550 0.000 0.000 0.290 495 Y C 2.755 178.439 175.900 -0.361 0.000 1.145 495 Y CA 2.407 60.111 58.100 -0.661 0.000 1.203 495 Y CB -1.167 37.159 38.460 -0.224 0.000 0.984 495 Y HN 0.295 nan 8.280 nan 0.000 0.533 496 Q N -1.236 118.473 119.800 -0.152 0.000 2.096 496 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 496 Q C 2.494 178.373 176.000 -0.202 0.000 0.982 496 Q CA 2.085 57.785 55.803 -0.172 0.000 0.850 496 Q CB -0.344 28.350 28.738 -0.073 0.000 0.901 496 Q HN 0.402 nan 8.270 nan 0.000 0.422 497 S N -0.733 114.857 115.700 -0.184 0.000 2.414 497 S HA -0.087 4.383 4.470 0.000 0.000 0.227 497 S C 1.512 175.962 174.600 -0.251 0.000 1.022 497 S CA 0.498 58.599 58.200 -0.166 0.000 0.958 497 S CB -0.398 62.763 63.200 -0.066 0.000 0.797 497 S HN 0.554 nan 8.310 nan 0.000 0.493 498 F N 2.077 121.674 119.950 -0.588 0.000 2.134 498 F HA 0.001 4.528 4.527 0.000 0.000 0.299 498 F C 1.713 177.183 175.800 -0.549 0.000 1.097 498 F CA 1.573 59.205 58.000 -0.613 0.000 1.264 498 F CB -0.273 38.123 39.000 -1.007 0.000 1.001 498 F HN 0.217 nan 8.300 nan 0.000 0.479 499 I N -0.770 119.521 120.570 -0.464 0.000 2.252 499 I HA -0.183 3.987 4.170 0.000 0.000 0.245 499 I C 0.524 176.435 176.117 -0.343 0.000 1.102 499 I CA 1.079 62.091 61.300 -0.480 0.000 1.385 499 I CB -0.385 37.362 38.000 -0.421 0.000 1.064 499 I HN -0.024 nan 8.210 nan 0.000 0.414 500 S N 1.998 117.537 115.700 -0.267 0.000 2.130 500 S HA 0.327 4.797 4.470 0.000 0.000 0.165 500 S C -2.120 172.383 174.600 -0.162 0.000 1.677 500 S CA -1.044 57.047 58.200 -0.181 0.000 1.227 500 S CB 0.721 63.843 63.200 -0.130 0.000 1.115 500 S HN 0.095 nan 8.310 nan 0.000 0.452 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.013 63.100 -0.146 0.000 0.800 501 P CB 0.000 31.596 31.700 -0.173 0.000 0.726