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 1e72_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 0.000 176.573 176.600 -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 2.514 123.051 120.570 -0.056 0.000 2.353 4 I HA 0.302 4.472 4.170 0.000 0.000 0.293 4 I C 0.162 176.213 176.117 -0.111 0.000 0.992 4 I CA -0.182 61.065 61.300 -0.088 0.000 1.268 4 I CB 1.763 39.700 38.000 -0.104 0.000 1.387 4 I HN 0.251 nan 8.210 nan 0.000 0.478 5 T N 5.036 119.515 114.554 -0.125 0.000 2.792 5 T HA 0.440 4.790 4.350 0.000 0.000 0.280 5 T C -0.688 173.878 174.700 -0.223 0.000 0.990 5 T CA -0.359 61.655 62.100 -0.144 0.000 0.960 5 T CB 0.918 69.735 68.868 -0.085 0.000 0.939 5 T HN 0.515 nan 8.240 nan 0.000 0.439 6 c N 2.957 121.335 118.600 -0.371 0.000 2.561 6 c HA 0.538 5.109 4.570 0.000 0.000 0.319 6 c C 0.247 174.186 174.090 -0.252 0.000 1.198 6 c CA -1.082 54.927 56.329 -0.533 0.000 1.665 6 c CB 1.403 43.043 42.510 -1.450 0.000 2.258 6 c HN 0.847 nan 8.230 nan 0.000 0.493 7 Q N 0.725 120.509 119.800 -0.027 0.000 2.259 7 Q HA 0.251 4.591 4.340 0.000 0.000 0.246 7 Q C 0.459 176.721 176.000 0.436 0.000 0.920 7 Q CA 0.044 55.960 55.803 0.188 0.000 0.895 7 Q CB 1.320 30.215 28.738 0.262 0.000 1.220 7 Q HN 0.684 nan 8.270 nan 0.000 0.439 8 E N 0.492 120.893 120.200 0.335 0.000 2.465 8 E HA 0.121 4.471 4.350 0.000 0.000 0.209 8 E C -0.343 176.418 176.600 0.268 0.000 0.951 8 E CA 0.132 56.738 56.400 0.344 0.000 0.997 8 E CB 0.701 30.528 29.700 0.213 0.000 1.025 8 E HN 0.476 nan 8.360 nan 0.000 0.500 9 N N 0.811 119.514 118.700 0.006 0.000 2.265 9 N HA 0.313 5.053 4.740 0.000 0.000 0.300 9 N C -0.566 174.510 175.510 -0.723 0.000 1.148 9 N CA -0.536 52.395 53.050 -0.198 0.000 0.772 9 N CB 2.078 40.524 38.487 -0.069 0.000 1.434 9 N HN -0.084 nan 8.380 nan 0.000 0.481 10 L N 1.798 122.650 121.223 -0.617 0.000 2.483 10 L HA 0.165 4.505 4.340 0.000 0.000 0.276 10 L C -1.521 175.137 176.870 -0.353 0.000 1.213 10 L CA -0.960 53.525 54.840 -0.591 0.000 0.843 10 L CB -0.247 41.690 42.059 -0.204 0.000 1.107 10 L HN 0.333 nan 8.230 nan 0.000 0.487 11 P HA 0.355 nan 4.420 nan 0.000 0.284 11 P C -1.125 175.951 177.300 -0.373 0.000 1.258 11 P CA -0.418 62.520 63.100 -0.271 0.000 0.824 11 P CB 0.816 32.451 31.700 -0.107 0.000 1.038 12 F N -0.036 119.932 119.950 0.030 0.000 2.399 12 F HA 0.375 4.902 4.527 0.000 0.000 0.328 12 F C 1.660 177.461 175.800 0.002 0.000 1.084 12 F CA -0.127 57.886 58.000 0.022 0.000 1.053 12 F CB 1.374 40.395 39.000 0.034 0.000 1.209 12 F HN 0.330 nan 8.300 nan 0.000 0.502 13 T N -3.976 110.693 114.554 0.192 0.000 3.170 13 T HA 0.074 4.424 4.350 0.000 0.000 0.288 13 T C 0.944 175.707 174.700 0.104 0.000 0.992 13 T CA 0.001 62.165 62.100 0.107 0.000 0.909 13 T CB -1.091 67.815 68.868 0.063 0.000 1.133 13 T HN 0.753 nan 8.240 nan 0.000 0.530 14 c N 0.421 119.091 118.600 0.116 0.000 2.539 14 c HA 0.555 5.125 4.570 0.000 0.000 0.271 14 c C 2.473 176.624 174.090 0.101 0.000 1.412 14 c CA -0.166 56.221 56.329 0.095 0.000 1.729 14 c CB -1.743 40.800 42.510 0.055 0.000 1.739 14 c HN 0.580 nan 8.230 nan 0.000 0.570 15 G N 0.739 109.555 108.800 0.027 0.000 2.813 15 G HA2 -0.029 3.931 3.960 0.000 0.000 0.209 15 G HA3 -0.029 3.931 3.960 0.000 0.000 0.209 15 G C 0.524 175.579 174.900 0.258 0.000 1.150 15 G CA -0.036 45.037 45.100 -0.045 0.000 0.785 15 G HN 0.555 nan 8.290 nan 0.000 0.535 16 N N 1.406 120.235 118.700 0.215 0.000 2.406 16 N HA 0.064 4.804 4.740 0.000 0.000 0.251 16 N C 1.601 177.249 175.510 0.231 0.000 1.069 16 N CA 0.274 53.446 53.050 0.203 0.000 0.947 16 N CB 1.252 39.812 38.487 0.123 0.000 1.111 16 N HN 0.066 nan 8.380 nan 0.000 0.497 17 T N -0.202 114.497 114.554 0.241 0.000 3.163 17 T HA -0.015 4.335 4.350 0.000 0.000 0.260 17 T C 0.699 175.441 174.700 0.069 0.000 1.156 17 T CA 0.517 62.719 62.100 0.171 0.000 1.072 17 T CB 0.118 69.044 68.868 0.098 0.000 0.937 17 T HN 0.275 nan 8.240 nan 0.000 0.528 18 D N 1.664 122.106 120.400 0.070 0.000 2.224 18 D HA 0.161 4.801 4.640 0.000 0.000 0.205 18 D C 2.114 178.434 176.300 0.033 0.000 0.965 18 D CA 1.150 55.171 54.000 0.036 0.000 0.852 18 D CB -0.166 40.656 40.800 0.035 0.000 0.947 18 D HN 0.630 nan 8.370 nan 0.000 0.494 19 A N -0.497 122.360 122.820 0.061 0.000 2.035 19 A HA 0.276 4.596 4.320 0.000 0.000 0.208 19 A C 0.626 178.247 177.584 0.062 0.000 1.206 19 A CA 0.057 52.124 52.037 0.050 0.000 0.773 19 A CB 0.407 19.442 19.000 0.059 0.000 0.878 19 A HN 0.182 nan 8.150 nan 0.000 0.469 20 L N 1.042 122.337 121.223 0.121 0.000 2.476 20 L HA 0.620 4.960 4.340 0.000 0.000 0.269 20 L C -1.299 175.667 176.870 0.160 0.000 0.965 20 L CA -0.377 54.570 54.840 0.179 0.000 0.845 20 L CB 1.739 43.972 42.059 0.291 0.000 1.259 20 L HN 0.490 nan 8.230 nan 0.000 0.403 21 N N 0.748 119.382 118.700 -0.110 0.000 3.277 21 N HA 0.369 5.109 4.740 0.000 0.000 0.278 21 N C 0.231 175.143 175.510 -0.998 0.000 1.544 21 N CA -0.275 52.319 53.050 -0.759 0.000 0.869 21 N CB 0.605 38.819 38.487 -0.454 0.000 1.584 21 N HN 0.287 nan 8.380 nan 0.000 0.564 22 S N -1.046 113.843 115.700 -1.351 0.000 2.419 22 S HA -0.128 4.342 4.470 0.000 0.000 0.233 22 S C 1.259 175.805 174.600 -0.091 0.000 1.016 22 S CA 1.291 59.074 58.200 -0.696 0.000 0.974 22 S CB -0.841 62.032 63.200 -0.544 0.000 0.786 22 S HN 0.491 nan 8.310 nan 0.000 0.492 23 S N 1.736 117.347 115.700 -0.148 0.000 2.507 23 S HA 0.040 4.510 4.470 0.000 0.000 0.235 23 S C 1.899 176.493 174.600 -0.009 0.000 0.988 23 S CA 0.825 59.000 58.200 -0.042 0.000 0.944 23 S CB -0.446 62.712 63.200 -0.070 0.000 0.762 23 S HN 0.687 nan 8.310 nan 0.000 0.526 24 S N 0.871 116.568 115.700 -0.007 0.000 2.423 24 S HA 0.101 4.571 4.470 0.000 0.000 0.231 24 S C 0.392 174.893 174.600 -0.165 0.000 1.014 24 S CA 0.734 58.886 58.200 -0.080 0.000 0.965 24 S CB -0.117 63.019 63.200 -0.107 0.000 0.785 24 S HN 0.384 nan 8.310 nan 0.000 0.495 25 F N 1.503 121.398 119.950 -0.090 0.000 2.411 25 F HA 0.427 4.954 4.527 0.000 0.000 0.324 25 F C 1.063 176.843 175.800 -0.034 0.000 1.086 25 F CA -1.172 56.748 58.000 -0.135 0.000 1.028 25 F CB 0.339 39.147 39.000 -0.320 0.000 1.284 25 F HN -0.207 nan 8.300 nan 0.000 0.501 26 S N 0.120 115.941 115.700 0.202 0.000 2.573 26 S HA -0.001 4.469 4.470 0.000 0.000 0.277 26 S C 1.264 175.989 174.600 0.208 0.000 1.346 26 S CA 0.065 58.372 58.200 0.178 0.000 1.034 26 S CB 0.828 64.142 63.200 0.189 0.000 0.879 26 S HN 0.752 nan 8.310 nan 0.000 0.528 27 S N 1.316 117.100 115.700 0.141 0.000 2.419 27 S HA -0.183 4.287 4.470 0.000 0.000 0.235 27 S C 1.144 175.831 174.600 0.145 0.000 1.019 27 S CA 1.337 59.614 58.200 0.129 0.000 0.982 27 S CB -0.465 62.785 63.200 0.083 0.000 0.789 27 S HN 0.861 nan 8.310 nan 0.000 0.490 28 D N -0.064 120.424 120.400 0.147 0.000 2.340 28 D HA 0.074 4.714 4.640 0.000 0.000 0.220 28 D C 0.136 176.511 176.300 0.125 0.000 1.039 28 D CA -0.592 53.481 54.000 0.121 0.000 0.866 28 D CB -0.816 40.042 40.800 0.097 0.000 0.913 28 D HN 0.442 nan 8.370 nan 0.000 0.523 29 F N 1.541 121.491 119.950 0.000 0.000 2.529 29 F HA 0.154 4.681 4.527 0.000 0.000 0.365 29 F C 0.548 176.195 175.800 -0.255 0.000 1.102 29 F CA -0.614 57.304 58.000 -0.135 0.000 1.271 29 F CB 0.464 39.375 39.000 -0.149 0.000 1.120 29 F HN -0.189 nan 8.300 nan 0.000 0.579 30 I N 6.843 127.088 120.570 -0.542 0.000 2.365 30 I HA 0.162 4.332 4.170 0.000 0.000 0.291 30 I C -0.603 175.226 176.117 -0.480 0.000 1.004 30 I CA -0.304 60.794 61.300 -0.337 0.000 1.311 30 I CB 0.466 38.327 38.000 -0.232 0.000 1.401 30 I HN 0.405 nan 8.210 nan 0.000 0.491 31 F N 3.494 123.506 119.950 0.103 0.000 2.507 31 F HA 0.736 5.263 4.527 0.000 0.000 0.325 31 F C 0.659 176.525 175.800 0.110 0.000 1.116 31 F CA -0.329 57.778 58.000 0.179 0.000 0.930 31 F CB 2.180 41.259 39.000 0.132 0.000 1.146 31 F HN 0.583 nan 8.300 nan 0.000 0.447 32 G N 0.910 109.947 108.800 0.395 0.000 2.588 32 G HA2 0.641 4.601 3.960 0.000 0.000 0.281 32 G HA3 0.641 4.601 3.960 0.000 0.000 0.281 32 G C -1.648 173.457 174.900 0.342 0.000 1.223 32 G CA -0.158 45.119 45.100 0.296 0.000 0.871 32 G HN 0.883 nan 8.290 nan 0.000 0.492 33 V N -3.326 116.733 119.914 0.242 0.000 3.167 33 V HA 1.020 5.140 4.120 0.000 0.000 0.310 33 V C -0.176 176.037 176.094 0.198 0.000 1.207 33 V CA -0.420 61.983 62.300 0.173 0.000 1.059 33 V CB 1.182 33.094 31.823 0.149 0.000 1.079 33 V HN 2.277 nan 8.190 nan 0.000 0.446 34 A N 0.800 123.665 122.820 0.076 0.000 2.527 34 A HA 1.063 5.383 4.320 0.000 0.000 0.293 34 A C -0.288 177.152 177.584 -0.240 0.000 1.117 34 A CA 0.027 52.084 52.037 0.033 0.000 0.723 34 A CB 1.815 20.932 19.000 0.194 0.000 1.313 34 A HN 2.479 nan 8.150 nan 0.000 0.411 35 S N -0.528 115.089 115.700 -0.138 0.000 2.688 35 S HA 0.891 5.361 4.470 0.000 0.000 0.275 35 S C -0.547 174.082 174.600 0.049 0.000 1.175 35 S CA 0.130 58.185 58.200 -0.240 0.000 0.818 35 S CB 1.131 64.324 63.200 -0.011 0.000 1.157 35 S HN 2.354 nan 8.310 nan 0.000 0.482 36 S N -0.497 115.215 115.700 0.020 0.000 2.588 36 S HA 0.798 5.268 4.470 0.000 0.000 0.275 36 S C 0.848 175.462 174.600 0.023 0.000 1.130 36 S CA -0.384 57.724 58.200 -0.154 0.000 0.855 36 S CB 1.097 63.755 63.200 -0.903 0.000 1.116 36 S HN 1.770 nan 8.310 nan 0.000 0.472 37 A N 1.125 124.015 122.820 0.118 0.000 1.898 37 A HA 0.016 4.336 4.320 0.000 0.000 0.216 37 A C 1.827 179.520 177.584 0.182 0.000 1.181 37 A CA 1.667 53.842 52.037 0.230 0.000 0.620 37 A CB -1.459 17.743 19.000 0.338 0.000 0.819 37 A HN 1.112 nan 8.150 nan 0.000 0.442 38 Y N 0.802 121.159 120.300 0.095 0.000 2.224 38 Y HA -0.231 4.319 4.550 0.000 0.000 0.289 38 Y C 2.426 178.320 175.900 -0.010 0.000 1.146 38 Y CA 2.268 60.410 58.100 0.071 0.000 1.182 38 Y CB -0.313 38.219 38.460 0.119 0.000 0.983 38 Y HN 0.462 nan 8.280 nan 0.000 0.524 39 Q N -0.474 119.264 119.800 -0.103 0.000 2.297 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 39 Q C 1.924 177.906 176.000 -0.031 0.000 0.962 39 Q CA 1.685 57.407 55.803 -0.135 0.000 0.879 39 Q CB 0.053 28.706 28.738 -0.143 0.000 0.947 39 Q HN 0.784 nan 8.270 nan 0.000 0.462 40 I N -4.364 116.218 120.570 0.019 0.000 4.471 40 I HA 0.170 4.340 4.170 0.000 0.000 0.326 40 I C 1.326 177.515 176.117 0.120 0.000 1.300 40 I CA 0.043 61.406 61.300 0.103 0.000 1.237 40 I CB 0.303 38.386 38.000 0.137 0.000 1.195 40 I HN -0.102 nan 8.210 nan 0.000 0.427 41 E N 2.514 122.766 120.200 0.087 0.000 2.060 41 E HA 0.336 4.686 4.350 0.000 0.000 0.189 41 E C 0.976 177.612 176.600 0.060 0.000 0.974 41 E CA 0.765 57.231 56.400 0.111 0.000 0.808 41 E CB 0.055 29.814 29.700 0.097 0.000 0.768 41 E HN 0.610 nan 8.360 nan 0.000 0.453 42 G N 0.326 109.110 108.800 -0.027 0.000 2.662 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 42 G C 0.517 175.358 174.900 -0.100 0.000 1.271 42 G CA -0.145 44.919 45.100 -0.060 0.000 0.816 42 G HN 0.144 nan 8.290 nan 0.000 0.608 43 T N -0.752 113.745 114.554 -0.094 0.000 3.055 43 T HA 0.227 4.577 4.350 0.000 0.000 0.265 43 T C 1.810 176.396 174.700 -0.191 0.000 1.111 43 T CA 0.983 63.026 62.100 -0.094 0.000 1.118 43 T CB 0.092 68.932 68.868 -0.047 0.000 0.909 43 T HN 1.295 nan 8.240 nan 0.000 0.501 44 I N 2.169 122.579 120.570 -0.268 0.000 2.826 44 I HA 0.295 4.465 4.170 0.000 0.000 0.295 44 I C 1.393 177.100 176.117 -0.683 0.000 1.213 44 I CA 1.551 62.601 61.300 -0.417 0.000 1.436 44 I CB -0.114 37.630 38.000 -0.427 0.000 1.348 44 I HN 0.594 nan 8.210 nan 0.000 0.570 45 G N 5.958 114.467 108.800 -0.486 0.000 2.162 45 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 45 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 45 G C 0.156 174.911 174.900 -0.243 0.000 0.976 45 G CA 0.584 45.421 45.100 -0.437 0.000 0.655 45 G HN 0.951 nan 8.290 nan 0.000 0.533 46 R N -0.770 119.623 120.500 -0.179 0.000 2.867 46 R HA 0.759 5.099 4.340 0.000 0.000 0.268 46 R C 0.662 176.946 176.300 -0.027 0.000 1.014 46 R CA -0.465 55.603 56.100 -0.053 0.000 0.946 46 R CB 0.651 30.949 30.300 -0.003 0.000 1.208 46 R HN 0.590 nan 8.270 nan 0.000 0.477 47 G N 0.813 109.621 108.800 0.014 0.000 2.621 47 G HA2 0.370 4.330 3.960 0.000 0.000 0.271 47 G HA3 0.370 4.330 3.960 0.000 0.000 0.271 47 G C -0.454 174.448 174.900 0.003 0.000 1.236 47 G CA -1.071 44.029 45.100 0.001 0.000 0.958 47 G HN 0.358 nan 8.290 nan 0.000 0.512 48 L N 0.701 121.910 121.223 -0.023 0.000 2.325 48 L HA 0.373 4.713 4.340 0.000 0.000 0.279 48 L C 0.113 176.970 176.870 -0.021 0.000 1.054 48 L CA -0.903 53.922 54.840 -0.024 0.000 0.804 48 L CB 1.562 43.578 42.059 -0.071 0.000 1.200 48 L HN 0.800 nan 8.230 nan 0.000 0.436 49 N N 1.336 120.050 118.700 0.025 0.000 2.653 49 N HA 0.353 5.093 4.740 0.000 0.000 0.294 49 N C 0.531 176.045 175.510 0.007 0.000 1.305 49 N CA -0.977 52.089 53.050 0.026 0.000 0.827 49 N CB 0.797 39.357 38.487 0.122 0.000 1.415 49 N HN 0.610 nan 8.380 nan 0.000 0.546 50 I N -4.424 116.142 120.570 -0.007 0.000 2.756 50 I HA 0.134 4.304 4.170 0.000 0.000 0.262 50 I C 0.687 176.710 176.117 -0.156 0.000 1.225 50 I CA 0.566 61.813 61.300 -0.089 0.000 1.472 50 I CB -0.243 37.677 38.000 -0.133 0.000 1.094 50 I HN 0.438 nan 8.210 nan 0.000 0.454 51 W N 2.224 123.447 121.300 -0.127 0.000 2.453 51 W HA -0.058 4.602 4.660 0.000 0.000 0.289 51 W C 2.269 178.700 176.519 -0.147 0.000 1.215 51 W CA 0.964 58.141 57.345 -0.279 0.000 1.297 51 W CB -0.051 28.917 29.460 -0.820 0.000 1.113 51 W HN 0.149 nan 8.180 nan 0.000 0.551 52 D N -0.622 119.857 120.400 0.131 0.000 2.097 52 D HA -0.145 4.495 4.640 0.000 0.000 0.195 52 D C 2.326 178.647 176.300 0.035 0.000 0.989 52 D CA 1.834 55.914 54.000 0.133 0.000 0.827 52 D CB -1.073 39.723 40.800 -0.007 0.000 0.966 52 D HN 0.264 nan 8.370 nan 0.000 0.456 53 G N 0.471 109.263 108.800 -0.013 0.000 2.421 53 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 53 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 53 G C 1.487 176.414 174.900 0.045 0.000 1.171 53 G CA 0.379 45.455 45.100 -0.040 0.000 0.775 53 G HN 0.218 nan 8.290 nan 0.000 0.543 54 F N 2.652 122.537 119.950 -0.108 0.000 2.113 54 F HA -0.116 4.411 4.527 0.000 0.000 0.297 54 F C 3.071 178.908 175.800 0.062 0.000 1.103 54 F CA 2.356 60.322 58.000 -0.056 0.000 1.248 54 F CB -0.659 38.102 39.000 -0.397 0.000 0.999 54 F HN 0.226 nan 8.300 nan 0.000 0.475 55 T N -2.776 111.873 114.554 0.160 0.000 2.881 55 T HA -0.202 4.148 4.350 0.000 0.000 0.270 55 T C 1.599 176.296 174.700 -0.006 0.000 1.068 55 T CA 1.959 64.124 62.100 0.108 0.000 1.131 55 T CB -0.770 68.291 68.868 0.322 0.000 0.871 55 T HN 0.410 nan 8.240 nan 0.000 0.479 56 H N 0.294 119.317 119.070 -0.079 0.000 2.465 56 H HA 0.389 4.945 4.556 0.000 0.000 0.289 56 H C 2.483 177.681 175.328 -0.217 0.000 1.022 56 H CA 0.905 56.886 56.048 -0.111 0.000 1.340 56 H CB -0.048 29.673 29.762 -0.069 0.000 1.437 56 H HN 0.287 nan 8.280 nan 0.000 0.539 57 R N -0.208 120.170 120.500 -0.203 0.000 2.119 57 R HA -0.035 4.305 4.340 0.000 0.000 0.222 57 R C -0.272 175.582 176.300 -0.745 0.000 1.088 57 R CA 0.933 56.724 56.100 -0.514 0.000 0.984 57 R CB 0.313 30.190 30.300 -0.704 0.000 0.884 57 R HN 0.232 nan 8.270 nan 0.000 0.447 58 Y N 0.008 120.111 120.300 -0.328 0.000 2.562 58 Y HA 0.346 4.896 4.550 0.000 0.000 0.363 58 Y C -1.928 173.700 175.900 -0.454 0.000 0.991 58 Y CA -2.785 55.068 58.100 -0.411 0.000 1.121 58 Y CB 1.503 39.596 38.460 -0.613 0.000 1.159 58 Y HN 0.100 nan 8.280 nan 0.000 0.651 59 P HA -0.181 nan 4.420 nan 0.000 0.218 59 P C 0.933 177.865 177.300 -0.614 0.000 1.148 59 P CA 1.600 64.416 63.100 -0.473 0.000 0.822 59 P CB 0.335 31.690 31.700 -0.576 0.000 0.784 60 N N 0.077 118.485 118.700 -0.487 0.000 2.515 60 N HA -0.109 4.631 4.740 0.000 0.000 0.185 60 N C 1.199 176.671 175.510 -0.063 0.000 1.109 60 N CA 0.918 53.831 53.050 -0.227 0.000 0.903 60 N CB -0.825 37.639 38.487 -0.038 0.000 0.969 60 N HN 0.183 nan 8.380 nan 0.000 0.450 61 K N -0.508 119.822 120.400 -0.117 0.000 2.361 61 K HA 0.153 4.473 4.320 0.000 0.000 0.196 61 K C 1.578 178.253 176.600 0.125 0.000 1.039 61 K CA 0.234 56.501 56.287 -0.034 0.000 1.001 61 K CB 0.167 32.537 32.500 -0.217 0.000 0.795 61 K HN 0.118 nan 8.250 nan 0.000 0.495 62 S N 0.194 115.944 115.700 0.083 0.000 2.406 62 S HA 0.020 4.490 4.470 0.000 0.000 0.228 62 S C 0.648 175.479 174.600 0.385 0.000 1.020 62 S CA 1.072 59.472 58.200 0.334 0.000 0.965 62 S CB 0.138 63.467 63.200 0.214 0.000 0.798 62 S HN 0.470 nan 8.310 nan 0.000 0.488 63 G N -0.612 108.337 108.800 0.248 0.000 2.340 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.298 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.298 63 G C -2.946 172.081 174.900 0.212 0.000 1.498 63 G CA -0.592 44.628 45.100 0.201 0.000 0.847 63 G HN -0.098 nan 8.290 nan 0.000 0.594 64 P HA 0.024 nan 4.420 nan 0.000 0.220 64 P C 1.097 178.476 177.300 0.132 0.000 1.148 64 P CA 1.630 64.817 63.100 0.146 0.000 0.803 64 P CB 0.173 31.924 31.700 0.086 0.000 0.782 65 D N -2.731 117.746 120.400 0.129 0.000 2.340 65 D HA -0.099 4.541 4.640 0.000 0.000 0.220 65 D C 0.202 176.591 176.300 0.148 0.000 1.039 65 D CA -0.132 53.915 54.000 0.078 0.000 0.866 65 D CB -1.467 39.396 40.800 0.105 0.000 0.913 65 D HN 0.330 nan 8.370 nan 0.000 0.523 66 H N -1.841 117.273 119.070 0.073 0.000 2.958 66 H HA -0.110 4.446 4.556 0.000 0.000 0.274 66 H C 0.897 176.274 175.328 0.082 0.000 1.184 66 H CA -0.176 55.906 56.048 0.056 0.000 1.143 66 H CB -1.457 28.311 29.762 0.009 0.000 1.297 66 H HN 0.390 nan 8.280 nan 0.000 0.356 67 G N 0.875 109.839 108.800 0.274 0.000 2.544 67 G HA2 0.326 4.286 3.960 0.000 0.000 0.242 67 G HA3 0.326 4.286 3.960 0.000 0.000 0.242 67 G C 0.336 175.376 174.900 0.234 0.000 1.247 67 G CA 0.302 45.594 45.100 0.319 0.000 0.840 67 G HN 0.524 nan 8.290 nan 0.000 0.578 68 N N -1.636 117.137 118.700 0.122 0.000 3.204 68 N HA 0.512 5.252 4.740 0.000 0.000 0.285 68 N C 0.512 175.807 175.510 -0.359 0.000 1.536 68 N CA -0.254 52.636 53.050 -0.265 0.000 0.832 68 N CB 0.814 39.295 38.487 -0.011 0.000 1.645 68 N HN 0.447 nan 8.380 nan 0.000 0.586 69 G N -1.360 107.100 108.800 -0.566 0.000 3.383 69 G HA2 0.041 4.001 3.960 0.000 0.000 0.251 69 G HA3 0.041 4.001 3.960 0.000 0.000 0.251 69 G C -0.125 174.595 174.900 -0.300 0.000 1.203 69 G CA -0.156 44.517 45.100 -0.713 0.000 0.852 69 G HN 0.540 nan 8.290 nan 0.000 0.531 70 D N 0.858 121.224 120.400 -0.057 0.000 2.104 70 D HA -0.110 4.530 4.640 0.000 0.000 0.194 70 D C 2.699 178.989 176.300 -0.017 0.000 0.994 70 D CA 2.112 56.118 54.000 0.010 0.000 0.830 70 D CB 0.149 40.997 40.800 0.081 0.000 0.959 70 D HN 0.474 nan 8.370 nan 0.000 0.452 71 T N -5.062 109.492 114.554 0.000 0.000 3.028 71 T HA 0.133 4.483 4.350 0.000 0.000 0.250 71 T C 1.267 176.009 174.700 0.071 0.000 0.979 71 T CA 0.904 63.019 62.100 0.026 0.000 1.004 71 T CB 0.376 69.262 68.868 0.031 0.000 1.120 71 T HN 0.113 nan 8.240 nan 0.000 0.482 72 T N 1.435 116.037 114.554 0.080 0.000 11.382 72 T HA -0.373 3.977 4.350 0.000 0.000 0.352 72 T C 1.309 176.222 174.700 0.355 0.000 1.491 72 T CA 2.913 65.133 62.100 0.200 0.000 1.964 72 T CB -1.650 67.345 68.868 0.211 0.000 2.276 72 T HN 1.275 nan 8.240 nan 0.000 0.335 73 C N 1.163 120.724 119.300 0.435 0.000 2.613 73 C HA 0.515 4.975 4.460 0.000 0.000 0.273 73 C C 0.981 176.157 174.990 0.309 0.000 1.304 73 C CA 0.677 59.930 59.018 0.391 0.000 1.702 73 C CB -1.606 26.320 27.740 0.309 0.000 1.792 73 C HN 1.014 nan 8.230 nan 0.000 0.588 74 D N 1.228 121.782 120.400 0.256 0.000 2.697 74 D HA -0.163 4.477 4.640 0.000 0.000 0.238 74 D C 1.052 177.489 176.300 0.229 0.000 1.152 74 D CA 0.947 55.078 54.000 0.218 0.000 0.666 74 D CB -1.327 39.602 40.800 0.215 0.000 1.037 74 D HN 0.590 nan 8.370 nan 0.000 0.423 75 S N -0.697 115.147 115.700 0.240 0.000 2.515 75 S HA -0.051 4.419 4.470 0.000 0.000 0.231 75 S C 1.384 176.177 174.600 0.321 0.000 0.987 75 S CA 0.311 58.679 58.200 0.279 0.000 0.936 75 S CB -0.130 63.238 63.200 0.281 0.000 0.766 75 S HN 0.550 nan 8.310 nan 0.000 0.528 76 F N 2.793 122.774 119.950 0.051 0.000 2.095 76 F HA -0.158 4.369 4.527 0.000 0.000 0.298 76 F C 2.285 178.158 175.800 0.122 0.000 1.104 76 F CA 1.571 59.514 58.000 -0.095 0.000 1.232 76 F CB -0.563 38.285 39.000 -0.254 0.000 0.987 76 F HN 0.105 nan 8.300 nan 0.000 0.475 77 S N -1.543 114.058 115.700 -0.165 0.000 2.414 77 S HA -0.084 4.386 4.470 0.000 0.000 0.227 77 S C 0.681 174.982 174.600 -0.499 0.000 1.022 77 S CA 0.647 58.558 58.200 -0.483 0.000 0.958 77 S CB -0.376 62.288 63.200 -0.895 0.000 0.797 77 S HN 0.434 nan 8.310 nan 0.000 0.493 78 Y N 1.797 122.104 120.300 0.011 0.000 2.751 78 Y HA 0.232 4.782 4.550 0.000 0.000 0.289 78 Y C 1.343 177.170 175.900 -0.121 0.000 1.110 78 Y CA -1.872 56.155 58.100 -0.122 0.000 1.251 78 Y CB -1.072 37.347 38.460 -0.069 0.000 1.178 78 Y HN 0.441 nan 8.280 nan 0.000 0.540 79 W N -0.188 121.129 121.300 0.029 0.000 2.350 79 W HA -0.247 4.413 4.660 0.000 0.000 0.289 79 W C 1.402 177.880 176.519 -0.069 0.000 1.215 79 W CA 1.489 58.815 57.345 -0.031 0.000 1.236 79 W CB -0.897 28.480 29.460 -0.139 0.000 1.130 79 W HN 0.258 nan 8.180 nan 0.000 0.541 80 Q N 1.667 120.915 119.800 -0.919 0.000 2.167 80 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 80 Q C 2.073 177.872 176.000 -0.335 0.000 0.970 80 Q CA 1.964 57.305 55.803 -0.770 0.000 0.855 80 Q CB -0.285 27.836 28.738 -1.028 0.000 0.911 80 Q HN -0.032 nan 8.270 nan 0.000 0.438 81 K N 0.594 120.852 120.400 -0.238 0.000 2.148 81 K HA -0.086 4.234 4.320 0.000 0.000 0.204 81 K C 1.495 178.018 176.600 -0.128 0.000 1.050 81 K CA 1.165 57.358 56.287 -0.157 0.000 0.942 81 K CB -0.236 32.184 32.500 -0.134 0.000 0.724 81 K HN 0.354 nan 8.250 nan 0.000 0.446 82 D N 1.127 121.469 120.400 -0.096 0.000 2.097 82 D HA -0.081 4.559 4.640 0.000 0.000 0.197 82 D C 2.078 178.255 176.300 -0.205 0.000 0.984 82 D CA 0.799 54.720 54.000 -0.133 0.000 0.826 82 D CB -0.252 40.500 40.800 -0.081 0.000 0.973 82 D HN 0.146 nan 8.370 nan 0.000 0.460 83 I N 1.348 121.825 120.570 -0.156 0.000 2.208 83 I HA -0.261 3.909 4.170 0.000 0.000 0.245 83 I C 1.768 177.807 176.117 -0.130 0.000 1.097 83 I CA 1.137 62.355 61.300 -0.137 0.000 1.363 83 I CB -0.211 37.759 38.000 -0.049 0.000 1.051 83 I HN -0.111 nan 8.210 nan 0.000 0.413 84 D N 0.488 120.809 120.400 -0.131 0.000 2.144 84 D HA -0.126 4.514 4.640 0.000 0.000 0.199 84 D C 2.361 178.600 176.300 -0.102 0.000 0.984 84 D CA 1.019 54.952 54.000 -0.112 0.000 0.834 84 D CB -0.313 40.415 40.800 -0.120 0.000 0.955 84 D HN 0.152 nan 8.370 nan 0.000 0.465 85 V N 0.932 120.777 119.914 -0.115 0.000 2.295 85 V HA -0.224 3.896 4.120 0.000 0.000 0.246 85 V C 2.623 178.662 176.094 -0.091 0.000 1.049 85 V CA 1.191 63.433 62.300 -0.097 0.000 1.024 85 V CB -0.471 31.290 31.823 -0.104 0.000 0.648 85 V HN 0.177 nan 8.190 nan 0.000 0.447 86 L N 0.047 121.192 121.223 -0.130 0.000 2.042 86 L HA -0.213 4.127 4.340 0.000 0.000 0.210 86 L C 2.400 179.229 176.870 -0.069 0.000 1.076 86 L CA 2.007 56.783 54.840 -0.108 0.000 0.749 86 L CB -0.667 41.292 42.059 -0.166 0.000 0.893 86 L HN 0.386 nan 8.230 nan 0.000 0.432 87 D N 0.051 120.409 120.400 -0.071 0.000 2.117 87 D HA -0.189 4.451 4.640 0.000 0.000 0.198 87 D C 2.055 178.323 176.300 -0.053 0.000 0.982 87 D CA 1.220 55.188 54.000 -0.053 0.000 0.828 87 D CB 0.123 40.891 40.800 -0.054 0.000 0.967 87 D HN 0.312 nan 8.370 nan 0.000 0.464 88 E N -0.364 119.801 120.200 -0.058 0.000 2.110 88 E HA -0.123 4.227 4.350 0.000 0.000 0.193 88 E C 2.236 178.802 176.600 -0.056 0.000 0.988 88 E CA 0.550 56.919 56.400 -0.053 0.000 0.804 88 E CB -0.066 29.604 29.700 -0.049 0.000 0.745 88 E HN 0.366 nan 8.360 nan 0.000 0.458 89 L N 0.579 121.767 121.223 -0.058 0.000 2.376 89 L HA -0.053 4.287 4.340 0.000 0.000 0.219 89 L C 0.718 177.521 176.870 -0.112 0.000 1.133 89 L CA 0.055 54.845 54.840 -0.084 0.000 0.816 89 L CB -0.272 41.751 42.059 -0.061 0.000 0.933 89 L HN 0.204 nan 8.230 nan 0.000 0.449 90 N N 0.007 118.661 118.700 -0.076 0.000 2.747 90 N HA -0.173 4.567 4.740 0.000 0.000 0.249 90 N C 0.066 175.545 175.510 -0.051 0.000 1.107 90 N CA 0.689 53.701 53.050 -0.062 0.000 0.707 90 N CB -0.745 37.698 38.487 -0.074 0.000 1.054 90 N HN 0.377 nan 8.380 nan 0.000 0.555 91 A N -0.653 122.144 122.820 -0.038 0.000 2.445 91 A HA 0.407 4.727 4.320 0.000 0.000 0.242 91 A C 1.496 179.110 177.584 0.049 0.000 1.075 91 A CA 0.767 52.810 52.037 0.009 0.000 0.777 91 A CB 0.179 19.201 19.000 0.037 0.000 1.013 91 A HN 0.631 nan 8.150 nan 0.000 0.493 92 T N -0.673 113.933 114.554 0.087 0.000 3.054 92 T HA 0.487 4.837 4.350 0.000 0.000 0.255 92 T C 0.617 175.383 174.700 0.110 0.000 1.035 92 T CA 0.392 62.544 62.100 0.087 0.000 0.941 92 T CB 0.100 69.019 68.868 0.084 0.000 1.026 92 T HN 1.316 nan 8.240 nan 0.000 0.533 93 G N 0.071 108.949 108.800 0.130 0.000 2.659 93 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 93 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 93 G C -2.422 172.628 174.900 0.249 0.000 1.369 93 G CA -0.880 44.328 45.100 0.179 0.000 0.937 93 G HN 0.165 nan 8.290 nan 0.000 0.485 94 Y N 1.051 121.443 120.300 0.153 0.000 2.362 94 Y HA 0.624 5.174 4.550 0.000 0.000 0.326 94 Y C -0.441 175.582 175.900 0.205 0.000 1.083 94 Y CA -1.484 56.707 58.100 0.151 0.000 1.073 94 Y CB 1.728 40.297 38.460 0.182 0.000 1.211 94 Y HN 0.665 nan 8.280 nan 0.000 0.433 95 R N 6.992 127.407 120.500 -0.142 0.000 2.265 95 R HA 0.629 4.969 4.340 0.000 0.000 0.319 95 R C -1.588 174.410 176.300 -0.503 0.000 1.006 95 R CA -0.308 55.642 56.100 -0.250 0.000 0.880 95 R CB 0.468 30.699 30.300 -0.114 0.000 1.077 95 R HN 0.559 nan 8.270 nan 0.000 0.454 96 F N 0.855 120.502 119.950 -0.504 0.000 2.650 96 F HA 0.668 5.195 4.527 0.000 0.000 0.320 96 F C -1.067 174.656 175.800 -0.129 0.000 1.091 96 F CA -1.120 56.636 58.000 -0.408 0.000 0.962 96 F CB 1.385 40.090 39.000 -0.492 0.000 1.363 96 F HN 0.449 nan 8.300 nan 0.000 0.482 97 S N 0.901 116.684 115.700 0.138 0.000 2.607 97 S HA 0.765 5.235 4.470 0.000 0.000 0.303 97 S C -0.957 173.781 174.600 0.231 0.000 1.086 97 S CA -0.767 57.488 58.200 0.091 0.000 0.995 97 S CB 1.463 64.752 63.200 0.148 0.000 1.084 97 S HN 0.727 nan 8.310 nan 0.000 0.507 98 I N 1.997 122.610 120.570 0.072 0.000 2.365 98 I HA 0.438 4.608 4.170 0.000 0.000 0.291 98 I C 0.553 176.837 176.117 0.278 0.000 1.004 98 I CA -0.708 60.534 61.300 -0.098 0.000 1.311 98 I CB 1.413 39.268 38.000 -0.242 0.000 1.401 98 I HN 0.895 nan 8.210 nan 0.000 0.491 99 A N 7.037 130.099 122.820 0.403 0.000 2.350 99 A HA 0.018 4.338 4.320 0.000 0.000 0.293 99 A C 0.717 178.587 177.584 0.478 0.000 1.231 99 A CA -0.400 51.907 52.037 0.451 0.000 0.883 99 A CB -0.080 19.176 19.000 0.427 0.000 1.133 99 A HN 0.972 nan 8.150 nan 0.000 0.533 100 W N 3.360 124.754 121.300 0.157 0.000 2.318 100 W HA -0.270 4.390 4.660 0.000 0.000 0.313 100 W C 2.095 178.626 176.519 0.020 0.000 1.221 100 W CA 2.551 59.792 57.345 -0.174 0.000 1.266 100 W CB -0.829 28.336 29.460 -0.491 0.000 1.150 100 W HN 0.789 nan 8.180 nan 0.000 0.496 101 S N -0.097 115.785 115.700 0.304 0.000 2.507 101 S HA -0.161 4.309 4.470 0.000 0.000 0.235 101 S C 1.952 176.677 174.600 0.209 0.000 0.988 101 S CA 1.179 59.487 58.200 0.179 0.000 0.944 101 S CB -0.460 62.797 63.200 0.095 0.000 0.762 101 S HN 0.442 nan 8.310 nan 0.000 0.526 102 R N 1.190 121.866 120.500 0.294 0.000 2.127 102 R HA 0.223 4.563 4.340 0.000 0.000 0.217 102 R C 2.256 178.748 176.300 0.321 0.000 1.074 102 R CA 1.288 57.552 56.100 0.274 0.000 0.991 102 R CB -0.196 30.313 30.300 0.348 0.000 0.895 102 R HN 0.726 nan 8.270 nan 0.000 0.450 103 I N -2.793 118.021 120.570 0.407 0.000 3.708 103 I HA 0.276 4.447 4.170 0.000 0.000 0.302 103 I C 0.225 176.529 176.117 0.312 0.000 1.255 103 I CA 0.297 61.824 61.300 0.380 0.000 1.362 103 I CB 0.641 38.916 38.000 0.457 0.000 1.100 103 I HN -0.114 nan 8.210 nan 0.000 0.434 104 I N 2.035 122.817 120.570 0.352 0.000 2.796 104 I HA 0.328 4.498 4.170 0.000 0.000 0.279 104 I C -2.117 174.147 176.117 0.244 0.000 1.289 104 I CA -1.442 60.044 61.300 0.311 0.000 1.021 104 I CB 1.189 39.428 38.000 0.399 0.000 1.414 104 I HN -0.200 nan 8.210 nan 0.000 0.562 105 P HA -0.110 nan 4.420 nan 0.000 0.218 105 P C 1.167 178.486 177.300 0.031 0.000 1.148 105 P CA 1.382 64.531 63.100 0.081 0.000 0.822 105 P CB 0.097 31.835 31.700 0.062 0.000 0.784 106 R N -1.595 118.936 120.500 0.052 0.000 2.320 106 R HA 0.247 4.587 4.340 0.000 0.000 0.211 106 R C 1.608 177.917 176.300 0.015 0.000 0.931 106 R CA 0.589 56.702 56.100 0.022 0.000 1.071 106 R CB -0.464 29.858 30.300 0.037 0.000 1.025 106 R HN 0.178 nan 8.270 nan 0.000 0.495 107 G N 1.828 110.644 108.800 0.025 0.000 4.148 107 G HA2 -0.417 3.543 3.960 0.000 0.000 0.221 107 G HA3 -0.417 3.543 3.960 0.000 0.000 0.221 107 G C 0.225 175.297 174.900 0.286 0.000 1.373 107 G CA 0.421 45.520 45.100 -0.001 0.000 0.940 107 G HN 0.374 nan 8.290 nan 0.000 0.610 108 K N 1.652 122.165 120.400 0.189 0.000 2.312 108 K HA 0.510 4.830 4.320 0.000 0.000 0.287 108 K C 1.567 178.275 176.600 0.179 0.000 1.062 108 K CA -0.056 56.352 56.287 0.202 0.000 0.934 108 K CB 0.728 33.310 32.500 0.137 0.000 1.027 108 K HN 0.375 nan 8.250 nan 0.000 0.478 109 R N 2.171 122.779 120.500 0.180 0.000 2.127 109 R HA -0.142 4.198 4.340 0.000 0.000 0.238 109 R C 1.577 177.933 176.300 0.093 0.000 1.134 109 R CA 2.205 58.386 56.100 0.135 0.000 0.975 109 R CB -0.100 30.256 30.300 0.093 0.000 0.865 109 R HN 0.802 nan 8.270 nan 0.000 0.447 110 S N -0.135 115.613 115.700 0.079 0.000 2.474 110 S HA -0.086 4.384 4.470 0.000 0.000 0.235 110 S C 1.561 176.196 174.600 0.058 0.000 0.997 110 S CA 0.634 58.869 58.200 0.058 0.000 0.949 110 S CB -0.184 63.045 63.200 0.048 0.000 0.766 110 S HN 0.413 nan 8.310 nan 0.000 0.517 111 R N 1.425 121.967 120.500 0.069 0.000 2.307 111 R HA 0.349 4.689 4.340 0.000 0.000 0.199 111 R C 1.046 177.383 176.300 0.062 0.000 1.000 111 R CA 0.398 56.534 56.100 0.060 0.000 1.023 111 R CB -0.280 30.057 30.300 0.060 0.000 0.908 111 R HN 0.572 nan 8.270 nan 0.000 0.473 112 G N 0.192 109.035 108.800 0.072 0.000 2.539 112 G HA2 -0.080 3.881 3.960 0.000 0.000 0.686 112 G HA3 -0.080 3.881 3.960 0.000 0.000 0.686 112 G C -0.760 174.196 174.900 0.094 0.000 1.258 112 G CA -0.541 44.602 45.100 0.072 0.000 0.846 112 G HN 0.164 nan 8.290 nan 0.000 0.647 113 V N -1.552 118.418 119.914 0.092 0.000 2.881 113 V HA 0.899 5.019 4.120 0.000 0.000 0.316 113 V C 0.177 176.339 176.094 0.114 0.000 1.070 113 V CA -1.009 61.361 62.300 0.116 0.000 0.976 113 V CB 2.137 34.023 31.823 0.105 0.000 1.038 113 V HN 1.308 nan 8.190 nan 0.000 0.446 114 N N 1.652 120.436 118.700 0.141 0.000 2.558 114 N HA 0.211 4.951 4.740 0.000 0.000 0.233 114 N C 0.621 176.221 175.510 0.151 0.000 1.038 114 N CA -0.053 53.078 53.050 0.134 0.000 0.934 114 N CB 1.185 39.756 38.487 0.140 0.000 1.175 114 N HN 0.913 nan 8.380 nan 0.000 0.512 115 E N 2.769 123.045 120.200 0.127 0.000 2.118 115 E HA -0.135 4.215 4.350 0.000 0.000 0.195 115 E C 0.991 177.688 176.600 0.161 0.000 0.992 115 E CA 1.457 57.939 56.400 0.137 0.000 0.804 115 E CB 0.241 30.007 29.700 0.109 0.000 0.741 115 E HN 0.421 nan 8.360 nan 0.000 0.458 116 K N -0.591 119.896 120.400 0.145 0.000 2.147 116 K HA -0.029 4.291 4.320 0.000 0.000 0.205 116 K C 2.096 178.814 176.600 0.197 0.000 1.049 116 K CA 1.138 57.520 56.287 0.158 0.000 0.936 116 K CB -0.794 31.789 32.500 0.139 0.000 0.722 116 K HN 0.287 nan 8.250 nan 0.000 0.446 117 G N 1.784 110.705 108.800 0.203 0.000 2.418 117 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 117 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 117 G C 1.544 176.655 174.900 0.351 0.000 1.158 117 G CA 0.256 45.506 45.100 0.251 0.000 0.771 117 G HN 0.110 nan 8.290 nan 0.000 0.545 118 I N 1.725 122.505 120.570 0.349 0.000 2.226 118 I HA -0.105 4.065 4.170 0.000 0.000 0.245 118 I C 2.164 178.476 176.117 0.324 0.000 1.100 118 I CA 1.263 62.804 61.300 0.401 0.000 1.374 118 I CB -0.787 37.354 38.000 0.235 0.000 1.057 118 I HN 0.112 nan 8.210 nan 0.000 0.413 119 D N -0.149 120.422 120.400 0.284 0.000 2.144 119 D HA -0.240 4.400 4.640 0.000 0.000 0.199 119 D C 2.049 178.393 176.300 0.074 0.000 0.984 119 D CA 1.068 55.217 54.000 0.248 0.000 0.834 119 D CB -0.485 40.423 40.800 0.180 0.000 0.955 119 D HN 0.365 nan 8.370 nan 0.000 0.465 120 Y N 0.606 120.829 120.300 -0.128 0.000 2.128 120 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 120 Y C 1.946 177.509 175.900 -0.562 0.000 1.154 120 Y CA 1.625 59.467 58.100 -0.431 0.000 1.149 120 Y CB -0.631 37.571 38.460 -0.430 0.000 0.976 120 Y HN -0.027 nan 8.280 nan 0.000 0.505 121 Y N -0.876 119.272 120.300 -0.252 0.000 2.314 121 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 121 Y C 2.737 178.404 175.900 -0.390 0.000 1.129 121 Y CA 1.573 59.379 58.100 -0.490 0.000 1.201 121 Y CB -0.815 37.288 38.460 -0.594 0.000 0.999 121 Y HN 0.242 nan 8.280 nan 0.000 0.541 122 H N -0.924 118.191 119.070 0.074 0.000 2.353 122 H HA -0.092 4.464 4.556 0.000 0.000 0.300 122 H C 2.414 177.657 175.328 -0.142 0.000 1.090 122 H CA 1.289 57.393 56.048 0.094 0.000 1.327 122 H CB -0.775 29.083 29.762 0.161 0.000 1.383 122 H HN 0.437 nan 8.280 nan 0.000 0.508 123 G N 0.784 109.442 108.800 -0.237 0.000 2.402 123 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 123 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 123 G C 1.883 176.388 174.900 -0.658 0.000 1.162 123 G CA 0.700 45.512 45.100 -0.480 0.000 0.777 123 G HN 0.320 nan 8.290 nan 0.000 0.539 124 L N 0.793 121.488 121.223 -0.881 0.000 2.017 124 L HA 0.068 4.408 4.340 0.000 0.000 0.208 124 L C 2.665 179.390 176.870 -0.243 0.000 1.073 124 L CA 1.436 55.900 54.840 -0.627 0.000 0.745 124 L CB -0.511 41.048 42.059 -0.833 0.000 0.894 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 I N -0.961 119.507 120.570 -0.172 0.000 2.163 125 I HA -0.317 3.853 4.170 0.000 0.000 0.243 125 I C 2.433 178.574 176.117 0.040 0.000 1.085 125 I CA 1.514 62.821 61.300 0.011 0.000 1.347 125 I CB -0.516 37.534 38.000 0.082 0.000 1.044 125 I HN 0.225 nan 8.210 nan 0.000 0.408 126 S N 0.658 116.376 115.700 0.030 0.000 2.370 126 S HA -0.160 4.310 4.470 0.000 0.000 0.226 126 S C 2.107 176.743 174.600 0.060 0.000 1.033 126 S CA 1.491 59.721 58.200 0.049 0.000 1.011 126 S CB -0.785 62.441 63.200 0.042 0.000 0.852 126 S HN 0.668 nan 8.310 nan 0.000 0.457 127 G N 1.330 110.176 108.800 0.076 0.000 2.408 127 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 127 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 127 G C 1.345 176.298 174.900 0.089 0.000 1.150 127 G CA 0.496 45.675 45.100 0.131 0.000 0.776 127 G HN 0.423 nan 8.290 nan 0.000 0.542 128 L N -0.015 121.256 121.223 0.080 0.000 2.017 128 L HA 0.007 4.347 4.340 0.000 0.000 0.208 128 L C 2.826 179.739 176.870 0.073 0.000 1.073 128 L CA 0.771 55.661 54.840 0.084 0.000 0.745 128 L CB -0.341 41.801 42.059 0.138 0.000 0.894 128 L HN 0.162 nan 8.230 nan 0.000 0.432 129 I N -0.280 120.331 120.570 0.069 0.000 2.286 129 I HA -0.296 3.874 4.170 0.000 0.000 0.248 129 I C 2.444 178.588 176.117 0.046 0.000 1.115 129 I CA 1.339 62.673 61.300 0.056 0.000 1.392 129 I CB -0.227 37.805 38.000 0.053 0.000 1.065 129 I HN 0.192 nan 8.210 nan 0.000 0.418 130 K N 0.509 120.937 120.400 0.047 0.000 2.280 130 K HA -0.133 4.187 4.320 0.000 0.000 0.202 130 K C 1.315 177.933 176.600 0.029 0.000 1.047 130 K CA 0.889 57.199 56.287 0.037 0.000 0.942 130 K CB 0.107 32.633 32.500 0.043 0.000 0.739 130 K HN 0.132 nan 8.250 nan 0.000 0.457 131 K N -0.531 119.887 120.400 0.030 0.000 2.397 131 K HA 0.101 4.421 4.320 0.000 0.000 0.202 131 K C 0.507 177.120 176.600 0.023 0.000 1.022 131 K CA 0.466 56.764 56.287 0.018 0.000 1.141 131 K CB 1.178 33.683 32.500 0.008 0.000 0.857 131 K HN 0.300 nan 8.250 nan 0.000 0.514 132 G N 2.103 110.922 108.800 0.032 0.000 2.176 132 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 132 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 132 G C 0.004 174.933 174.900 0.048 0.000 1.024 132 G CA -0.014 45.107 45.100 0.036 0.000 0.755 132 G HN 0.306 nan 8.290 nan 0.000 0.507 133 I N 1.205 121.812 120.570 0.061 0.000 2.336 133 I HA 0.319 4.489 4.170 0.000 0.000 0.292 133 I C 0.589 176.768 176.117 0.104 0.000 0.991 133 I CA -0.615 60.739 61.300 0.091 0.000 1.227 133 I CB 1.715 39.776 38.000 0.101 0.000 1.366 133 I HN -0.007 nan 8.210 nan 0.000 0.466 134 T N 7.927 122.547 114.554 0.109 0.000 2.761 134 T HA 0.243 4.593 4.350 0.000 0.000 0.296 134 T C -2.387 172.372 174.700 0.098 0.000 0.934 134 T CA -1.052 61.084 62.100 0.060 0.000 1.091 134 T CB 0.450 69.324 68.868 0.011 0.000 0.896 134 T HN 0.269 nan 8.240 nan 0.000 0.515 135 P HA 0.358 nan 4.420 nan 0.000 0.279 135 P C -0.898 176.238 177.300 -0.273 0.000 1.239 135 P CA -0.490 62.623 63.100 0.022 0.000 0.789 135 P CB 0.351 32.046 31.700 -0.007 0.000 0.933 136 F N 1.650 121.408 119.950 -0.319 0.000 2.434 136 F HA 0.296 4.823 4.527 0.000 0.000 0.355 136 F C -0.186 175.300 175.800 -0.522 0.000 1.115 136 F CA -0.707 57.074 58.000 -0.364 0.000 1.010 136 F CB 1.198 40.004 39.000 -0.323 0.000 1.234 136 F HN -0.064 nan 8.300 nan 0.000 0.439 137 V N 2.631 122.237 119.914 -0.512 0.000 2.384 137 V HA 0.391 4.511 4.120 0.000 0.000 0.287 137 V C 0.030 176.011 176.094 -0.188 0.000 1.020 137 V CA -0.711 61.181 62.300 -0.680 0.000 0.850 137 V CB 1.690 32.918 31.823 -0.993 0.000 0.987 137 V HN 0.678 nan 8.190 nan 0.000 0.436 138 T N 6.359 120.830 114.554 -0.138 0.000 2.780 138 T HA 0.375 4.725 4.350 0.000 0.000 0.294 138 T C 1.290 176.097 174.700 0.180 0.000 0.949 138 T CA -0.263 61.892 62.100 0.091 0.000 1.074 138 T CB 1.110 70.049 68.868 0.118 0.000 0.910 138 T HN 0.426 nan 8.240 nan 0.000 0.501 139 L N 1.912 123.312 121.223 0.295 0.000 2.109 139 L HA 0.211 4.551 4.340 0.000 0.000 0.207 139 L C 0.521 177.797 176.870 0.676 0.000 1.086 139 L CA 1.011 56.066 54.840 0.359 0.000 0.760 139 L CB 0.034 42.216 42.059 0.205 0.000 0.910 139 L HN 0.530 nan 8.230 nan 0.000 0.437 140 F N -0.838 119.373 119.950 0.436 0.000 2.716 140 F HA 0.292 4.819 4.527 0.000 0.000 0.354 140 F C -0.114 175.843 175.800 0.263 0.000 1.168 140 F CA -0.896 57.372 58.000 0.447 0.000 1.045 140 F CB 0.503 39.782 39.000 0.466 0.000 1.311 140 F HN -0.113 nan 8.300 nan 0.000 0.477 141 H N 6.403 125.299 119.070 -0.290 0.000 2.452 141 H HA 0.222 4.778 4.556 0.000 0.000 0.240 141 H C -0.449 174.520 175.328 -0.597 0.000 1.498 141 H CA 0.254 55.985 56.048 -0.528 0.000 1.142 141 H CB 0.016 29.597 29.762 -0.301 0.000 1.599 141 H HN 0.730 nan 8.280 nan 0.000 0.527 142 W N -0.075 120.558 121.300 -1.112 0.000 1.446 142 W HA -0.255 4.405 4.660 0.000 0.000 0.238 142 W C -0.062 176.302 176.519 -0.258 0.000 0.976 142 W CA 0.891 57.755 57.345 -0.803 0.000 0.404 142 W CB -1.986 27.269 29.460 -0.341 0.000 1.980 142 W HN 0.606 nan 8.180 nan 0.000 1.274 143 D N 1.402 121.843 120.400 0.068 0.000 2.713 143 D HA 0.344 4.984 4.640 0.000 0.000 0.229 143 D C 0.289 176.826 176.300 0.395 0.000 1.136 143 D CA -0.212 53.989 54.000 0.336 0.000 1.010 143 D CB -0.347 40.665 40.800 0.354 0.000 1.084 143 D HN 0.114 nan 8.370 nan 0.000 0.495 144 L N 1.338 122.844 121.223 0.473 0.000 2.416 144 L HA 0.271 4.611 4.340 0.000 0.000 0.272 144 L C -2.375 174.434 176.870 -0.100 0.000 1.161 144 L CA -1.456 53.535 54.840 0.252 0.000 0.845 144 L CB 0.406 42.611 42.059 0.243 0.000 1.119 144 L HN -0.037 nan 8.230 nan 0.000 0.464 145 P HA -0.042 nan 4.420 nan 0.000 0.262 145 P C -0.254 176.883 177.300 -0.272 0.000 1.182 145 P CA 0.228 63.116 63.100 -0.353 0.000 0.761 145 P CB 0.574 31.930 31.700 -0.572 0.000 0.795 146 Q N 3.273 122.969 119.800 -0.174 0.000 2.124 146 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 146 Q C 1.976 177.858 176.000 -0.197 0.000 0.977 146 Q CA 2.378 58.084 55.803 -0.161 0.000 0.850 146 Q CB -1.213 27.449 28.738 -0.127 0.000 0.901 146 Q HN 0.447 nan 8.270 nan 0.000 0.429 147 T N -0.482 113.954 114.554 -0.196 0.000 2.699 147 T HA -0.165 4.185 4.350 0.000 0.000 0.268 147 T C 1.553 176.079 174.700 -0.291 0.000 1.036 147 T CA 1.682 63.664 62.100 -0.197 0.000 1.147 147 T CB -0.216 68.562 68.868 -0.150 0.000 0.862 147 T HN 0.380 nan 8.240 nan 0.000 0.446 148 L N 0.267 121.252 121.223 -0.397 0.000 2.109 148 L HA -0.009 4.331 4.340 0.000 0.000 0.207 148 L C 2.883 179.333 176.870 -0.701 0.000 1.086 148 L CA 1.266 55.707 54.840 -0.664 0.000 0.760 148 L CB -0.587 41.096 42.059 -0.626 0.000 0.910 148 L HN 0.290 nan 8.230 nan 0.000 0.437 149 Q N 0.339 119.909 119.800 -0.383 0.000 2.119 149 Q HA -0.191 4.149 4.340 0.000 0.000 0.201 149 Q C 1.664 177.550 176.000 -0.190 0.000 0.972 149 Q CA 1.595 57.263 55.803 -0.225 0.000 0.847 149 Q CB 0.049 28.713 28.738 -0.124 0.000 0.903 149 Q HN 0.372 nan 8.270 nan 0.000 0.433 150 D N -0.471 119.804 120.400 -0.208 0.000 2.249 150 D HA -0.076 4.564 4.640 0.000 0.000 0.205 150 D C 1.386 177.608 176.300 -0.130 0.000 0.962 150 D CA 0.650 54.563 54.000 -0.145 0.000 0.860 150 D CB 0.088 40.806 40.800 -0.137 0.000 0.955 150 D HN 0.432 nan 8.370 nan 0.000 0.505 151 E N -0.342 119.730 120.200 -0.213 0.000 2.047 151 E HA -0.149 4.201 4.350 0.000 0.000 0.191 151 E C 0.737 177.336 176.600 -0.003 0.000 0.987 151 E CA 0.970 57.296 56.400 -0.123 0.000 0.799 151 E CB 0.069 29.694 29.700 -0.125 0.000 0.752 151 E HN 0.476 nan 8.360 nan 0.000 0.449 152 Y N -2.808 117.486 120.300 -0.010 0.000 2.830 152 Y HA 0.399 4.950 4.550 0.000 0.000 0.255 152 Y C -0.507 175.412 175.900 0.032 0.000 1.130 152 Y CA -0.585 57.517 58.100 0.003 0.000 1.217 152 Y CB -0.002 38.444 38.460 -0.023 0.000 1.296 152 Y HN -0.202 nan 8.280 nan 0.000 0.571 153 E N 0.924 121.146 120.200 0.036 0.000 2.553 153 E HA -0.187 4.163 4.350 0.000 0.000 0.264 153 E C 1.299 178.015 176.600 0.194 0.000 1.068 153 E CA 1.181 57.662 56.400 0.134 0.000 0.774 153 E CB -1.461 28.368 29.700 0.214 0.000 1.349 153 E HN 1.073 nan 8.360 nan 0.000 0.404 154 G N 0.206 109.007 108.800 0.001 0.000 2.651 154 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 154 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 154 G C 0.643 175.665 174.900 0.202 0.000 1.258 154 G CA 0.571 45.712 45.100 0.067 0.000 1.002 154 G HN 0.244 nan 8.290 nan 0.000 0.551 155 F N 0.493 120.537 119.950 0.157 0.000 2.722 155 F HA 0.186 4.714 4.527 0.000 0.000 0.298 155 F C 2.502 178.387 175.800 0.140 0.000 1.175 155 F CA 1.097 59.156 58.000 0.099 0.000 1.462 155 F CB -0.105 38.893 39.000 -0.003 0.000 1.111 155 F HN 0.244 nan 8.300 nan 0.000 0.592 156 L N -0.595 120.785 121.223 0.262 0.000 2.291 156 L HA -0.018 4.322 4.340 0.000 0.000 0.214 156 L C 0.683 177.749 176.870 0.328 0.000 1.120 156 L CA 1.409 56.373 54.840 0.208 0.000 0.799 156 L CB -0.334 41.858 42.059 0.222 0.000 0.925 156 L HN -0.052 nan 8.230 nan 0.000 0.446 157 D N -1.318 119.197 120.400 0.191 0.000 2.342 157 D HA 0.248 4.888 4.640 0.000 0.000 0.243 157 D C -1.990 174.001 176.300 -0.514 0.000 1.019 157 D CA -1.892 52.081 54.000 -0.046 0.000 0.864 157 D CB 2.434 43.236 40.800 0.003 0.000 1.315 157 D HN -0.109 nan 8.370 nan 0.000 0.468 158 P HA -0.078 nan 4.420 nan 0.000 0.230 158 P C 0.922 177.944 177.300 -0.463 0.000 1.158 158 P CA 0.839 63.546 63.100 -0.655 0.000 0.769 158 P CB 0.407 31.907 31.700 -0.332 0.000 0.807 159 Q N -0.763 118.695 119.800 -0.570 0.000 2.291 159 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 159 Q C 1.997 177.649 176.000 -0.579 0.000 0.976 159 Q CA 0.657 56.052 55.803 -0.681 0.000 0.875 159 Q CB -0.640 27.378 28.738 -1.200 0.000 0.927 159 Q HN 0.185 nan 8.270 nan 0.000 0.450 160 I N 0.554 120.821 120.570 -0.506 0.000 2.361 160 I HA -0.259 3.911 4.170 0.000 0.000 0.251 160 I C 1.665 177.686 176.117 -0.159 0.000 1.133 160 I CA 1.177 62.309 61.300 -0.280 0.000 1.413 160 I CB -0.025 37.602 38.000 -0.622 0.000 1.073 160 I HN 0.182 nan 8.210 nan 0.000 0.424 161 I N 0.257 120.732 120.570 -0.159 0.000 2.163 161 I HA -0.313 3.857 4.170 0.000 0.000 0.243 161 I C 1.969 178.113 176.117 0.045 0.000 1.085 161 I CA 1.641 62.935 61.300 -0.009 0.000 1.347 161 I CB -0.593 37.394 38.000 -0.022 0.000 1.044 161 I HN 0.192 nan 8.210 nan 0.000 0.408 162 D N 0.443 120.838 120.400 -0.009 0.000 2.183 162 D HA -0.139 4.502 4.640 0.000 0.000 0.203 162 D C 1.800 178.138 176.300 0.064 0.000 0.969 162 D CA 1.006 55.013 54.000 0.012 0.000 0.842 162 D CB -0.293 40.498 40.800 -0.015 0.000 0.957 162 D HN 0.272 nan 8.370 nan 0.000 0.484 163 D N -0.210 120.266 120.400 0.126 0.000 2.117 163 D HA -0.131 4.509 4.640 0.000 0.000 0.198 163 D C 1.784 178.282 176.300 0.331 0.000 0.982 163 D CA 0.402 54.568 54.000 0.276 0.000 0.828 163 D CB -0.323 40.709 40.800 0.388 0.000 0.967 163 D HN 0.152 nan 8.370 nan 0.000 0.464 164 F N 1.979 122.001 119.950 0.120 0.000 2.146 164 F HA -0.083 4.444 4.527 0.000 0.000 0.298 164 F C 2.157 177.867 175.800 -0.150 0.000 1.096 164 F CA 1.186 59.138 58.000 -0.080 0.000 1.275 164 F CB -0.125 38.877 39.000 0.003 0.000 1.008 164 F HN -0.205 nan 8.300 nan 0.000 0.480 165 K N 0.096 120.418 120.400 -0.129 0.000 2.063 165 K HA -0.203 4.117 4.320 0.000 0.000 0.208 165 K C 1.719 178.156 176.600 -0.271 0.000 1.048 165 K CA 2.024 58.167 56.287 -0.241 0.000 0.928 165 K CB -0.323 32.129 32.500 -0.079 0.000 0.713 165 K HN 0.180 nan 8.250 nan 0.000 0.442 166 D N -0.413 119.901 120.400 -0.143 0.000 2.144 166 D HA -0.166 4.474 4.640 0.000 0.000 0.200 166 D C 1.693 177.870 176.300 -0.205 0.000 0.978 166 D CA 0.850 54.779 54.000 -0.118 0.000 0.833 166 D CB -0.295 40.502 40.800 -0.006 0.000 0.961 166 D HN 0.311 nan 8.370 nan 0.000 0.470 167 Y N 1.857 121.893 120.300 -0.439 0.000 2.145 167 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 167 Y C 2.219 177.665 175.900 -0.757 0.000 1.145 167 Y CA 1.622 59.332 58.100 -0.650 0.000 1.148 167 Y CB -0.596 37.118 38.460 -1.242 0.000 0.981 167 Y HN -0.064 nan 8.280 nan 0.000 0.507 168 A N 0.204 122.279 122.820 -1.242 0.000 1.902 168 A HA -0.230 4.090 4.320 0.000 0.000 0.217 168 A C 2.105 178.735 177.584 -1.589 0.000 1.181 168 A CA 1.993 53.051 52.037 -1.633 0.000 0.623 168 A CB -1.155 16.957 19.000 -1.479 0.000 0.818 168 A HN 0.624 nan 8.150 nan 0.000 0.443 169 D N -0.046 119.835 120.400 -0.865 0.000 2.104 169 D HA -0.180 4.460 4.640 0.000 0.000 0.194 169 D C 1.800 177.820 176.300 -0.466 0.000 0.994 169 D CA 1.622 55.340 54.000 -0.470 0.000 0.830 169 D CB -0.416 40.298 40.800 -0.144 0.000 0.959 169 D HN 0.272 nan 8.370 nan 0.000 0.452 170 L N 0.524 121.483 121.223 -0.441 0.000 2.012 170 L HA -0.155 4.185 4.340 0.000 0.000 0.210 170 L C 2.581 179.173 176.870 -0.463 0.000 1.073 170 L CA 1.747 56.385 54.840 -0.337 0.000 0.748 170 L CB -0.865 41.062 42.059 -0.221 0.000 0.891 170 L HN 0.188 nan 8.230 nan 0.000 0.431 171 C N -0.622 118.274 119.300 -0.673 0.000 2.432 171 C HA -0.164 4.296 4.460 0.000 0.000 0.277 171 C C 2.512 177.256 174.990 -0.410 0.000 1.249 171 C CA 0.649 59.375 59.018 -0.485 0.000 1.725 171 C CB -1.386 25.908 27.740 -0.744 0.000 2.028 171 C HN 0.584 nan 8.230 nan 0.000 0.477 172 F N 1.286 120.791 119.950 -0.743 0.000 2.134 172 F HA -0.108 4.419 4.527 0.000 0.000 0.299 172 F C 2.437 177.940 175.800 -0.494 0.000 1.097 172 F CA 1.555 59.060 58.000 -0.825 0.000 1.264 172 F CB -1.412 36.655 39.000 -1.556 0.000 1.001 172 F HN 0.389 nan 8.300 nan 0.000 0.479 173 E N 0.284 120.346 120.200 -0.230 0.000 2.051 173 E HA -0.204 4.146 4.350 0.000 0.000 0.192 173 E C 1.985 178.563 176.600 -0.037 0.000 0.991 173 E CA 1.501 57.924 56.400 0.038 0.000 0.799 173 E CB 0.020 29.745 29.700 0.043 0.000 0.748 173 E HN 0.283 nan 8.360 nan 0.000 0.449 174 E N -0.684 119.345 120.200 -0.285 0.000 2.158 174 E HA -0.084 4.266 4.350 0.000 0.000 0.191 174 E C 1.527 177.947 176.600 -0.300 0.000 0.982 174 E CA 0.795 56.922 56.400 -0.454 0.000 0.823 174 E CB 0.064 29.064 29.700 -1.167 0.000 0.766 174 E HN 0.365 nan 8.360 nan 0.000 0.468 175 F N -1.033 119.055 119.950 0.231 0.000 2.746 175 F HA 0.317 4.844 4.527 0.000 0.000 0.313 175 F C 2.074 178.079 175.800 0.341 0.000 1.095 175 F CA 0.079 58.252 58.000 0.287 0.000 1.224 175 F CB -0.295 38.874 39.000 0.282 0.000 1.060 175 F HN -0.039 nan 8.300 nan 0.000 0.584 176 G N -0.113 109.001 108.800 0.524 0.000 2.559 176 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 176 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 176 G C 1.256 176.324 174.900 0.280 0.000 1.126 176 G CA 0.684 46.093 45.100 0.515 0.000 0.778 176 G HN 0.158 nan 8.290 nan 0.000 0.543 177 D N 0.390 120.930 120.400 0.234 0.000 2.264 177 D HA -0.015 4.625 4.640 0.000 0.000 0.208 177 D C 2.275 178.651 176.300 0.128 0.000 0.966 177 D CA 0.909 55.005 54.000 0.160 0.000 0.864 177 D CB 0.308 41.199 40.800 0.153 0.000 0.933 177 D HN 0.300 nan 8.370 nan 0.000 0.499 178 S N -0.683 115.109 115.700 0.153 0.000 2.539 178 S HA 0.105 4.575 4.470 0.000 0.000 0.226 178 S C 0.730 175.338 174.600 0.014 0.000 1.054 178 S CA -0.295 57.961 58.200 0.094 0.000 0.910 178 S CB 1.549 64.830 63.200 0.135 0.000 0.818 178 S HN -0.073 nan 8.310 nan 0.000 0.490 179 V N 3.614 123.519 119.914 -0.013 0.000 2.406 179 V HA 0.341 4.461 4.120 0.000 0.000 0.272 179 V C 0.413 176.313 176.094 -0.323 0.000 1.043 179 V CA -0.101 62.015 62.300 -0.306 0.000 0.915 179 V CB 1.394 32.796 31.823 -0.701 0.000 0.988 179 V HN 0.146 nan 8.190 nan 0.000 0.466 180 K N 3.769 123.926 120.400 -0.406 0.000 2.402 180 K HA 0.271 4.591 4.320 0.000 0.000 0.204 180 K C -0.849 175.277 176.600 -0.789 0.000 1.056 180 K CA 0.206 56.228 56.287 -0.442 0.000 1.069 180 K CB 0.657 32.906 32.500 -0.418 0.000 0.888 180 K HN 0.631 nan 8.250 nan 0.000 0.546 181 Y N -0.392 119.499 120.300 -0.681 0.000 2.322 181 Y HA 0.298 4.848 4.550 0.000 0.000 0.324 181 Y C -0.899 174.678 175.900 -0.538 0.000 1.027 181 Y CA -1.017 56.706 58.100 -0.627 0.000 1.179 181 Y CB 1.112 38.795 38.460 -1.295 0.000 1.136 181 Y HN -0.100 nan 8.280 nan 0.000 0.449 182 W N 4.769 126.084 121.300 0.025 0.000 2.632 182 W HA 0.706 5.366 4.660 0.000 0.000 0.328 182 W C -1.337 175.229 176.519 0.078 0.000 1.044 182 W CA -0.795 56.532 57.345 -0.031 0.000 1.225 182 W CB 1.464 30.796 29.460 -0.214 0.000 1.396 182 W HN 0.113 nan 8.180 nan 0.000 0.499 183 L N 2.901 124.321 121.223 0.328 0.000 2.329 183 L HA 0.372 4.712 4.340 0.000 0.000 0.279 183 L C 1.226 178.247 176.870 0.252 0.000 1.014 183 L CA -0.399 54.576 54.840 0.225 0.000 0.814 183 L CB 1.121 43.289 42.059 0.182 0.000 1.257 183 L HN 0.727 nan 8.230 nan 0.000 0.424 184 T N 0.715 115.422 114.554 0.255 0.000 2.764 184 T HA 0.249 4.599 4.350 0.000 0.000 0.243 184 T C 0.816 175.778 174.700 0.437 0.000 1.065 184 T CA 0.461 62.797 62.100 0.394 0.000 1.219 184 T CB 0.071 69.247 68.868 0.513 0.000 0.918 184 T HN 0.308 nan 8.240 nan 0.000 0.409 185 I N 2.353 123.097 120.570 0.290 0.000 2.406 185 I HA 0.375 4.545 4.170 0.000 0.000 0.290 185 I C -0.581 175.548 176.117 0.021 0.000 0.999 185 I CA -0.985 60.442 61.300 0.211 0.000 1.124 185 I CB 1.677 39.733 38.000 0.093 0.000 1.289 185 I HN 0.221 nan 8.210 nan 0.000 0.441 186 N N 5.870 124.516 118.700 -0.091 0.000 2.468 186 N HA 0.027 4.767 4.740 0.000 0.000 0.265 186 N C -0.626 174.797 175.510 -0.145 0.000 1.199 186 N CA 0.415 53.266 53.050 -0.331 0.000 0.928 186 N CB 0.374 38.202 38.487 -1.097 0.000 1.059 186 N HN 0.488 nan 8.380 nan 0.000 0.467 187 Q N 2.200 121.905 119.800 -0.160 0.000 2.397 187 Q HA -0.228 4.112 4.340 0.000 0.000 0.362 187 Q C 0.628 176.498 176.000 -0.218 0.000 1.324 187 Q CA 0.126 55.859 55.803 -0.116 0.000 1.063 187 Q CB -0.934 27.826 28.738 0.036 0.000 1.185 187 Q HN 0.727 nan 8.270 nan 0.000 0.305 188 L N 0.552 121.483 121.223 -0.487 0.000 2.089 188 L HA -0.265 4.075 4.340 0.000 0.000 0.213 188 L C 2.030 178.271 176.870 -1.049 0.000 1.079 188 L CA 2.141 56.424 54.840 -0.928 0.000 0.758 188 L CB -0.469 40.660 42.059 -1.550 0.000 0.891 188 L HN 0.653 nan 8.230 nan 0.000 0.433 189 Y N 0.117 119.863 120.300 -0.924 0.000 2.352 189 Y HA -0.229 4.321 4.550 0.000 0.000 0.292 189 Y C 2.654 178.361 175.900 -0.321 0.000 1.136 189 Y CA 1.577 59.378 58.100 -0.499 0.000 1.227 189 Y CB 0.023 38.239 38.460 -0.406 0.000 0.991 189 Y HN 0.108 nan 8.280 nan 0.000 0.545 190 S N -0.730 114.849 115.700 -0.203 0.000 2.355 190 S HA -0.166 4.304 4.470 0.000 0.000 0.222 190 S C 2.071 176.370 174.600 -0.502 0.000 1.031 190 S CA 1.397 59.430 58.200 -0.278 0.000 0.993 190 S CB -0.710 62.342 63.200 -0.247 0.000 0.859 190 S HN 0.301 nan 8.310 nan 0.000 0.453 191 V N 3.029 122.590 119.914 -0.588 0.000 2.295 191 V HA -0.088 4.032 4.120 0.000 0.000 0.246 191 V C -0.786 175.159 176.094 -0.249 0.000 1.049 191 V CA 1.649 63.652 62.300 -0.495 0.000 1.024 191 V CB -1.812 29.753 31.823 -0.431 0.000 0.648 191 V HN 0.317 nan 8.190 nan 0.000 0.447 192 P HA -0.158 nan 4.420 nan 0.000 0.215 192 P C 1.964 179.167 177.300 -0.162 0.000 1.157 192 P CA 2.490 65.455 63.100 -0.224 0.000 0.868 192 P CB -0.261 31.243 31.700 -0.326 0.000 0.788 193 T N -2.963 111.421 114.554 -0.283 0.000 2.852 193 T HA 0.033 4.383 4.350 0.000 0.000 0.256 193 T C 1.878 176.478 174.700 -0.167 0.000 1.038 193 T CA 0.639 62.598 62.100 -0.234 0.000 1.141 193 T CB -0.625 68.011 68.868 -0.387 0.000 0.869 193 T HN 0.028 nan 8.240 nan 0.000 0.439 194 R N 0.848 121.223 120.500 -0.208 0.000 2.127 194 R HA 0.271 4.611 4.340 0.000 0.000 0.217 194 R C 2.877 179.007 176.300 -0.284 0.000 1.074 194 R CA 0.866 56.846 56.100 -0.200 0.000 0.991 194 R CB -0.412 29.764 30.300 -0.206 0.000 0.895 194 R HN 0.533 nan 8.270 nan 0.000 0.450 195 G N -0.730 107.875 108.800 -0.324 0.000 2.453 195 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 195 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 195 G C 0.654 175.263 174.900 -0.485 0.000 1.147 195 G CA 0.381 45.209 45.100 -0.454 0.000 0.802 195 G HN 0.263 nan 8.290 nan 0.000 0.535 196 Y N -0.503 119.646 120.300 -0.252 0.000 2.527 196 Y HA 0.356 4.906 4.550 0.000 0.000 0.247 196 Y C 2.115 177.910 175.900 -0.176 0.000 1.138 196 Y CA -0.146 57.836 58.100 -0.197 0.000 1.228 196 Y CB 1.008 39.373 38.460 -0.157 0.000 1.252 196 Y HN 0.170 nan 8.280 nan 0.000 0.531 197 G N -0.521 108.244 108.800 -0.059 0.000 2.797 197 G HA2 -0.049 3.911 3.960 0.000 0.000 0.211 197 G HA3 -0.049 3.911 3.960 0.000 0.000 0.211 197 G C 1.481 176.323 174.900 -0.096 0.000 1.236 197 G CA 0.646 45.696 45.100 -0.084 0.000 0.833 197 G HN 0.227 nan 8.290 nan 0.000 0.624 198 S N -0.145 115.498 115.700 -0.095 0.000 2.503 198 S HA 0.455 4.925 4.470 0.000 0.000 0.217 198 S C 1.645 176.188 174.600 -0.094 0.000 0.999 198 S CA 1.225 59.380 58.200 -0.075 0.000 0.914 198 S CB 0.373 63.551 63.200 -0.037 0.000 0.782 198 S HN 1.760 nan 8.310 nan 0.000 0.520 199 A N 0.719 123.449 122.820 -0.149 0.000 2.860 199 A HA -0.151 4.169 4.320 0.000 0.000 0.267 199 A C 1.073 178.600 177.584 -0.095 0.000 1.421 199 A CA 1.119 53.042 52.037 -0.191 0.000 0.831 199 A CB -2.664 16.218 19.000 -0.195 0.000 1.041 199 A HN 0.584 nan 8.150 nan 0.000 0.623 200 L N -1.134 120.048 121.223 -0.069 0.000 2.240 200 L HA 0.057 4.397 4.340 0.000 0.000 0.211 200 L C 0.610 177.501 176.870 0.035 0.000 1.106 200 L CA 0.952 55.826 54.840 0.056 0.000 0.793 200 L CB -0.145 41.950 42.059 0.061 0.000 0.927 200 L HN 0.475 nan 8.230 nan 0.000 0.446 201 D N -0.895 119.289 120.400 -0.360 0.000 2.374 201 D HA 0.470 5.110 4.640 0.000 0.000 0.239 201 D C -0.194 175.082 176.300 -1.706 0.000 0.991 201 D CA -0.396 53.146 54.000 -0.764 0.000 0.960 201 D CB 1.427 41.971 40.800 -0.427 0.000 1.284 201 D HN -0.039 nan 8.370 nan 0.000 0.512 202 A N 1.412 122.773 122.820 -2.431 0.000 2.531 202 A HA 0.276 4.596 4.320 0.000 0.000 0.236 202 A C -1.499 175.488 177.584 -0.995 0.000 1.062 202 A CA -0.451 50.458 52.037 -1.880 0.000 0.760 202 A CB 0.004 17.850 19.000 -1.923 0.000 0.995 202 A HN 0.442 nan 8.150 nan 0.000 0.501 203 P HA 0.124 nan 4.420 nan 0.000 0.249 203 P C 0.703 177.828 177.300 -0.292 0.000 1.229 203 P CA 1.036 63.843 63.100 -0.488 0.000 0.788 203 P CB 0.217 31.750 31.700 -0.278 0.000 1.072 204 G N 0.543 109.014 108.800 -0.548 0.000 2.255 204 G HA2 -0.217 3.743 3.960 0.000 0.000 0.239 204 G HA3 -0.217 3.743 3.960 0.000 0.000 0.239 204 G C -0.199 174.515 174.900 -0.310 0.000 1.083 204 G CA -0.585 44.347 45.100 -0.281 0.000 0.826 204 G HN 0.330 nan 8.290 nan 0.000 0.493 205 R N -0.702 119.504 120.500 -0.489 0.000 2.540 205 R HA 0.829 5.169 4.340 0.000 0.000 0.287 205 R C 0.602 176.717 176.300 -0.310 0.000 0.980 205 R CA 0.152 55.945 56.100 -0.511 0.000 0.966 205 R CB 1.559 31.517 30.300 -0.570 0.000 1.106 205 R HN 0.987 nan 8.270 nan 0.000 0.480 206 c N -1.649 116.807 118.600 -0.239 0.000 3.216 206 c HA 0.447 5.017 4.570 0.000 0.000 0.346 206 c C -0.463 173.562 174.090 -0.108 0.000 1.384 206 c CA -1.120 55.123 56.329 -0.143 0.000 1.208 206 c CB 1.120 43.551 42.510 -0.132 0.000 1.483 206 c HN 0.725 nan 8.230 nan 0.000 0.453 207 S N 2.160 117.819 115.700 -0.069 0.000 2.576 207 S HA 0.383 4.853 4.470 0.000 0.000 0.276 207 S C -1.645 172.928 174.600 -0.045 0.000 1.339 207 S CA -0.237 57.936 58.200 -0.045 0.000 1.039 207 S CB 1.103 64.291 63.200 -0.021 0.000 0.902 207 S HN 0.765 nan 8.310 nan 0.000 0.516 208 P HA -0.142 nan 4.420 nan 0.000 0.217 208 P C 1.495 178.783 177.300 -0.019 0.000 1.151 208 P CA 1.452 64.537 63.100 -0.025 0.000 0.849 208 P CB -0.253 31.438 31.700 -0.014 0.000 0.787 209 T N -4.990 109.556 114.554 -0.015 0.000 3.100 209 T HA 0.084 4.434 4.350 0.000 0.000 0.253 209 T C 1.617 176.309 174.700 -0.015 0.000 1.118 209 T CA 0.132 62.226 62.100 -0.010 0.000 1.058 209 T CB -0.996 67.869 68.868 -0.004 0.000 0.953 209 T HN -0.139 nan 8.240 nan 0.000 0.515 210 V N 1.304 121.203 119.914 -0.025 0.000 2.323 210 V HA 0.109 4.229 4.120 0.000 0.000 0.244 210 V C 0.726 176.800 176.094 -0.033 0.000 1.041 210 V CA 1.519 63.800 62.300 -0.032 0.000 1.025 210 V CB -0.239 31.556 31.823 -0.046 0.000 0.656 210 V HN 0.607 nan 8.190 nan 0.000 0.451 211 D N -1.937 118.438 120.400 -0.041 0.000 2.591 211 D HA 0.241 4.881 4.640 0.000 0.000 0.222 211 D C -2.458 173.821 176.300 -0.035 0.000 1.360 211 D CA -1.519 52.456 54.000 -0.041 0.000 0.967 211 D CB 2.064 42.825 40.800 -0.065 0.000 1.456 211 D HN -0.028 nan 8.370 nan 0.000 0.588 212 P HA -0.014 nan 4.420 nan 0.000 0.225 212 P C 0.996 178.307 177.300 0.018 0.000 1.148 212 P CA 0.631 63.732 63.100 0.001 0.000 0.779 212 P CB 0.429 32.134 31.700 0.008 0.000 0.780 213 S N -1.649 114.061 115.700 0.016 0.000 2.489 213 S HA -0.037 4.433 4.470 0.000 0.000 0.228 213 S C 0.928 175.576 174.600 0.079 0.000 0.995 213 S CA 0.200 58.445 58.200 0.076 0.000 0.934 213 S CB -0.863 62.377 63.200 0.067 0.000 0.771 213 S HN 0.213 nan 8.310 nan 0.000 0.522 214 c N 2.734 121.309 118.600 -0.042 0.000 2.634 214 c HA 0.046 4.616 4.570 0.000 0.000 0.417 214 c C 1.908 176.029 174.090 0.052 0.000 1.334 214 c CA -0.557 55.723 56.329 -0.081 0.000 1.829 214 c CB -1.123 41.280 42.510 -0.178 0.000 2.665 214 c HN 0.723 nan 8.230 nan 0.000 0.614 215 Y N 1.318 121.658 120.300 0.067 0.000 2.457 215 Y HA 0.436 4.986 4.550 0.000 0.000 0.292 215 Y C 0.728 176.644 175.900 0.028 0.000 1.125 215 Y CA 0.666 58.810 58.100 0.075 0.000 1.254 215 Y CB -0.328 38.193 38.460 0.102 0.000 1.012 215 Y HN 0.783 nan 8.280 nan 0.000 0.555 216 A N -0.897 121.662 122.820 -0.434 0.000 2.515 216 A HA 0.740 5.060 4.320 0.000 0.000 0.292 216 A C -0.291 177.079 177.584 -0.356 0.000 1.065 216 A CA -0.306 51.543 52.037 -0.314 0.000 0.641 216 A CB 0.515 19.358 19.000 -0.262 0.000 1.306 216 A HN 1.133 nan 8.150 nan 0.000 0.441 217 G N -0.342 108.344 108.800 -0.190 0.000 2.359 217 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 217 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 217 G C -1.731 173.134 174.900 -0.058 0.000 1.293 217 G CA 0.037 45.059 45.100 -0.130 0.000 0.964 217 G HN 1.945 nan 8.290 nan 0.000 0.531 218 N N -0.693 117.993 118.700 -0.024 0.000 2.752 218 N HA 0.339 5.079 4.740 0.000 0.000 0.268 218 N C 0.696 176.211 175.510 0.008 0.000 1.190 218 N CA 0.185 53.233 53.050 -0.002 0.000 0.897 218 N CB 1.523 40.019 38.487 0.014 0.000 1.515 218 N HN 0.419 nan 8.380 nan 0.000 0.567 219 S N 0.741 116.435 115.700 -0.010 0.000 2.453 219 S HA -0.033 4.437 4.470 0.000 0.000 0.231 219 S C 1.488 176.076 174.600 -0.020 0.000 1.005 219 S CA 0.725 58.905 58.200 -0.032 0.000 0.949 219 S CB 0.204 63.366 63.200 -0.063 0.000 0.774 219 S HN 0.579 nan 8.310 nan 0.000 0.510 220 S N 0.953 116.686 115.700 0.056 0.000 2.425 220 S HA -0.032 4.438 4.470 0.000 0.000 0.225 220 S C 2.199 176.920 174.600 0.201 0.000 1.024 220 S CA 1.307 59.611 58.200 0.173 0.000 0.951 220 S CB -0.080 63.285 63.200 0.276 0.000 0.796 220 S HN 0.845 nan 8.310 nan 0.000 0.498 221 T N -0.378 114.251 114.554 0.126 0.000 3.026 221 T HA 0.243 4.593 4.350 0.000 0.000 0.245 221 T C 1.423 176.178 174.700 0.090 0.000 1.004 221 T CA -0.019 62.164 62.100 0.138 0.000 1.069 221 T CB -0.246 68.661 68.868 0.064 0.000 1.005 221 T HN 0.209 nan 8.240 nan 0.000 0.472 222 E N 2.309 122.528 120.200 0.033 0.000 2.110 222 E HA -0.050 4.300 4.350 0.000 0.000 0.193 222 E C -0.690 175.841 176.600 -0.114 0.000 0.988 222 E CA 1.288 57.676 56.400 -0.019 0.000 0.804 222 E CB -1.149 28.595 29.700 0.073 0.000 0.745 222 E HN 0.454 nan 8.360 nan 0.000 0.458 223 P HA -0.177 nan 4.420 nan 0.000 0.216 223 P C 0.758 177.982 177.300 -0.126 0.000 1.150 223 P CA 1.273 64.263 63.100 -0.183 0.000 0.837 223 P CB -0.097 31.454 31.700 -0.248 0.000 0.786 224 Y N -1.127 119.234 120.300 0.101 0.000 2.220 224 Y HA -0.083 4.468 4.550 0.000 0.000 0.291 224 Y C 2.345 178.230 175.900 -0.025 0.000 1.129 224 Y CA 0.809 58.967 58.100 0.096 0.000 1.161 224 Y CB -1.282 37.127 38.460 -0.085 0.000 0.997 224 Y HN -0.107 nan 8.280 nan 0.000 0.522 225 I N -1.088 119.478 120.570 -0.006 0.000 2.179 225 I HA -0.270 3.900 4.170 0.000 0.000 0.242 225 I C 2.152 178.093 176.117 -0.293 0.000 1.088 225 I CA 1.111 62.290 61.300 -0.201 0.000 1.357 225 I CB -0.608 37.290 38.000 -0.169 0.000 1.051 225 I HN 0.011 nan 8.210 nan 0.000 0.409 226 V N 1.032 120.796 119.914 -0.249 0.000 2.343 226 V HA -0.288 3.832 4.120 0.000 0.000 0.247 226 V C 2.725 178.767 176.094 -0.086 0.000 1.051 226 V CA 1.971 64.127 62.300 -0.240 0.000 1.036 226 V CB -1.022 30.433 31.823 -0.613 0.000 0.654 226 V HN 0.497 nan 8.190 nan 0.000 0.451 227 A N -0.643 122.138 122.820 -0.065 0.000 1.908 227 A HA -0.321 3.999 4.320 0.000 0.000 0.218 227 A C 2.092 179.797 177.584 0.202 0.000 1.181 227 A CA 2.429 54.475 52.037 0.015 0.000 0.627 227 A CB -0.857 18.027 19.000 -0.193 0.000 0.818 227 A HN 0.719 nan 8.150 nan 0.000 0.445 228 H N -0.956 118.172 119.070 0.097 0.000 2.321 228 H HA -0.147 4.409 4.556 0.000 0.000 0.300 228 H C 1.905 177.348 175.328 0.191 0.000 1.087 228 H CA 2.334 58.460 56.048 0.131 0.000 1.319 228 H CB -0.330 29.398 29.762 -0.057 0.000 1.379 228 H HN 0.766 nan 8.280 nan 0.000 0.501 229 H N -0.756 118.454 119.070 0.234 0.000 2.423 229 H HA -0.078 4.478 4.556 0.000 0.000 0.297 229 H C 2.252 177.741 175.328 0.269 0.000 1.075 229 H CA 0.789 56.956 56.048 0.200 0.000 1.342 229 H CB 0.263 30.143 29.762 0.197 0.000 1.395 229 H HN 0.506 nan 8.280 nan 0.000 0.530 230 Q N 0.539 120.550 119.800 0.350 0.000 2.050 230 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 230 Q C 2.337 178.475 176.000 0.230 0.000 0.980 230 Q CA 1.114 57.034 55.803 0.195 0.000 0.840 230 Q CB -0.002 28.677 28.738 -0.100 0.000 0.898 230 Q HN 0.487 nan 8.270 nan 0.000 0.424 231 L N 0.316 121.682 121.223 0.238 0.000 2.046 231 L HA -0.220 4.120 4.340 0.000 0.000 0.208 231 L C 2.319 179.355 176.870 0.277 0.000 1.077 231 L CA 0.984 55.983 54.840 0.264 0.000 0.747 231 L CB -0.357 41.878 42.059 0.293 0.000 0.896 231 L HN 0.248 nan 8.230 nan 0.000 0.432 232 L N -0.773 120.586 121.223 0.227 0.000 2.056 232 L HA -0.182 4.158 4.340 0.000 0.000 0.207 232 L C 2.873 179.870 176.870 0.213 0.000 1.078 232 L CA 1.142 56.097 54.840 0.192 0.000 0.749 232 L CB -0.763 41.391 42.059 0.158 0.000 0.901 232 L HN 0.240 nan 8.230 nan 0.000 0.433 233 A N -0.210 122.773 122.820 0.272 0.000 1.877 233 A HA -0.310 4.010 4.320 0.000 0.000 0.216 233 A C 2.123 179.968 177.584 0.435 0.000 1.186 233 A CA 2.028 54.275 52.037 0.350 0.000 0.620 233 A CB -0.958 18.262 19.000 0.366 0.000 0.822 233 A HN 0.594 nan 8.150 nan 0.000 0.443 234 H N 0.056 119.320 119.070 0.322 0.000 2.289 234 H HA -0.070 4.486 4.556 0.000 0.000 0.296 234 H C 2.039 177.485 175.328 0.196 0.000 1.091 234 H CA 2.531 58.752 56.048 0.288 0.000 1.274 234 H CB -0.316 29.552 29.762 0.176 0.000 1.364 234 H HN 0.371 nan 8.280 nan 0.000 0.490 235 A N 0.140 122.962 122.820 0.003 0.000 1.969 235 A HA -0.100 4.220 4.320 0.000 0.000 0.218 235 A C 2.308 179.858 177.584 -0.057 0.000 1.169 235 A CA 1.632 53.620 52.037 -0.081 0.000 0.635 235 A CB -0.507 18.538 19.000 0.076 0.000 0.810 235 A HN 0.448 nan 8.150 nan 0.000 0.445 236 K N -0.221 120.191 120.400 0.020 0.000 2.057 236 K HA -0.043 4.278 4.320 0.000 0.000 0.207 236 K C 1.642 178.235 176.600 -0.011 0.000 1.049 236 K CA 1.631 57.929 56.287 0.018 0.000 0.931 236 K CB -0.469 32.063 32.500 0.054 0.000 0.714 236 K HN 0.171 nan 8.250 nan 0.000 0.440 237 V N -0.105 119.792 119.914 -0.028 0.000 2.427 237 V HA -0.190 3.930 4.120 0.000 0.000 0.248 237 V C 2.142 178.225 176.094 -0.018 0.000 1.051 237 V CA 1.519 63.781 62.300 -0.063 0.000 1.048 237 V CB -0.141 31.571 31.823 -0.185 0.000 0.666 237 V HN 0.136 nan 8.190 nan 0.000 0.456 238 V N 0.491 120.327 119.914 -0.130 0.000 2.358 238 V HA -0.289 3.831 4.120 0.000 0.000 0.246 238 V C 2.249 178.331 176.094 -0.020 0.000 1.047 238 V CA 2.424 64.663 62.300 -0.101 0.000 1.035 238 V CB -0.649 31.050 31.823 -0.207 0.000 0.658 238 V HN 0.707 nan 8.190 nan 0.000 0.452 239 D N -0.160 120.221 120.400 -0.032 0.000 2.117 239 D HA -0.207 4.433 4.640 0.000 0.000 0.197 239 D C 2.021 178.322 176.300 0.002 0.000 0.987 239 D CA 1.368 55.356 54.000 -0.018 0.000 0.829 239 D CB -0.102 40.686 40.800 -0.020 0.000 0.961 239 D HN 0.290 nan 8.370 nan 0.000 0.460 240 L N -0.343 120.903 121.223 0.038 0.000 2.012 240 L HA -0.155 4.185 4.340 0.000 0.000 0.210 240 L C 2.065 179.011 176.870 0.127 0.000 1.073 240 L CA 1.710 56.606 54.840 0.093 0.000 0.748 240 L CB -1.163 40.984 42.059 0.147 0.000 0.891 240 L HN 0.211 nan 8.230 nan 0.000 0.431 241 Y N 0.481 120.726 120.300 -0.091 0.000 2.145 241 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 241 Y C 2.609 178.393 175.900 -0.194 0.000 1.145 241 Y CA 1.917 59.799 58.100 -0.364 0.000 1.148 241 Y CB -0.125 37.901 38.460 -0.724 0.000 0.981 241 Y HN 0.165 nan 8.280 nan 0.000 0.507 242 R N -0.220 120.204 120.500 -0.126 0.000 2.193 242 R HA -0.026 4.315 4.340 0.000 0.000 0.213 242 R C 1.956 178.160 176.300 -0.160 0.000 1.055 242 R CA 1.059 57.059 56.100 -0.167 0.000 0.995 242 R CB -0.028 30.238 30.300 -0.056 0.000 0.893 242 R HN 0.342 nan 8.270 nan 0.000 0.459 243 K N -0.299 120.028 120.400 -0.122 0.000 2.242 243 K HA 0.082 4.402 4.320 0.000 0.000 0.200 243 K C 1.066 177.571 176.600 -0.158 0.000 1.050 243 K CA 0.565 56.783 56.287 -0.115 0.000 0.981 243 K CB 0.294 32.747 32.500 -0.077 0.000 0.795 243 K HN 0.008 nan 8.250 nan 0.000 0.477 244 N N -0.686 117.894 118.700 -0.201 0.000 2.250 244 N HA 0.054 4.794 4.740 0.000 0.000 0.190 244 N C -0.129 174.986 175.510 -0.658 0.000 1.116 244 N CA 0.503 53.325 53.050 -0.380 0.000 0.881 244 N CB 0.642 38.891 38.487 -0.396 0.000 1.006 244 N HN 0.111 nan 8.380 nan 0.000 0.491 245 Y N -0.769 119.333 120.300 -0.329 0.000 2.715 245 Y HA 0.244 4.794 4.550 0.000 0.000 0.255 245 Y C 1.746 177.182 175.900 -0.772 0.000 1.139 245 Y CA -0.287 57.467 58.100 -0.577 0.000 1.151 245 Y CB 0.501 38.492 38.460 -0.781 0.000 1.201 245 Y HN -0.110 nan 8.280 nan 0.000 0.556 246 T N -0.402 113.926 114.554 -0.378 0.000 2.881 246 T HA -0.195 4.155 4.350 0.000 0.000 0.270 246 T C 1.999 176.565 174.700 -0.225 0.000 1.068 246 T CA 2.036 63.951 62.100 -0.307 0.000 1.131 246 T CB -0.228 68.533 68.868 -0.178 0.000 0.871 246 T HN 0.659 nan 8.240 nan 0.000 0.479 247 H N 0.122 119.094 119.070 -0.163 0.000 2.489 247 H HA 0.038 4.594 4.556 0.000 0.000 0.293 247 H C 1.826 177.117 175.328 -0.061 0.000 1.066 247 H CA 0.978 56.967 56.048 -0.099 0.000 1.305 247 H CB -0.429 29.279 29.762 -0.090 0.000 1.386 247 H HN 0.514 nan 8.280 nan 0.000 0.551 248 Q N 0.694 120.173 119.800 -0.534 0.000 2.369 248 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 248 Q C 1.138 177.059 176.000 -0.132 0.000 0.963 248 Q CA 0.517 56.154 55.803 -0.277 0.000 0.894 248 Q CB 0.212 28.800 28.738 -0.250 0.000 0.965 248 Q HN 0.776 nan 8.270 nan 0.000 0.475 249 G N 0.729 109.440 108.800 -0.148 0.000 2.273 249 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 249 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 249 G C 0.175 175.021 174.900 -0.091 0.000 1.047 249 G CA 0.103 45.146 45.100 -0.095 0.000 0.869 249 G HN 0.511 nan 8.290 nan 0.000 0.502 250 G N -1.236 107.544 108.800 -0.033 0.000 2.887 250 G HA2 0.769 4.729 3.960 0.000 0.000 0.277 250 G HA3 0.769 4.729 3.960 0.000 0.000 0.277 250 G C -0.439 174.532 174.900 0.119 0.000 1.346 250 G CA -0.818 44.270 45.100 -0.021 0.000 1.058 250 G HN 0.391 nan 8.290 nan 0.000 0.535 251 K N -0.863 119.563 120.400 0.043 0.000 2.435 251 K HA 0.626 4.946 4.320 0.000 0.000 0.251 251 K C -1.501 175.276 176.600 0.294 0.000 0.954 251 K CA -0.599 55.819 56.287 0.218 0.000 0.820 251 K CB 3.035 35.648 32.500 0.189 0.000 1.292 251 K HN 0.394 nan 8.250 nan 0.000 0.436 252 I N 0.081 120.785 120.570 0.223 0.000 2.769 252 I HA 0.691 4.861 4.170 0.000 0.000 0.298 252 I C -1.036 174.942 176.117 -0.232 0.000 1.128 252 I CA -0.276 61.020 61.300 -0.006 0.000 1.031 252 I CB 2.227 40.046 38.000 -0.301 0.000 1.235 252 I HN 0.767 nan 8.210 nan 0.000 0.423 253 G N 5.197 113.742 108.800 -0.426 0.000 2.608 253 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 253 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 253 G C -3.345 171.494 174.900 -0.100 0.000 1.425 253 G CA -0.907 43.960 45.100 -0.388 0.000 0.787 253 G HN 0.350 nan 8.290 nan 0.000 0.484 254 P HA 0.427 nan 4.420 nan 0.000 0.280 254 P C -0.573 176.654 177.300 -0.122 0.000 1.272 254 P CA -0.143 62.888 63.100 -0.116 0.000 0.819 254 P CB 1.592 33.055 31.700 -0.394 0.000 1.122 255 T N 1.895 116.385 114.554 -0.106 0.000 2.771 255 T HA 0.466 4.816 4.350 0.000 0.000 0.281 255 T C 0.171 174.781 174.700 -0.150 0.000 0.982 255 T CA -0.304 61.738 62.100 -0.097 0.000 0.978 255 T CB 0.205 69.020 68.868 -0.088 0.000 0.930 255 T HN 0.237 nan 8.240 nan 0.000 0.447 256 M N 3.049 122.582 119.600 -0.111 0.000 2.404 256 M HA 0.475 4.955 4.480 0.000 0.000 0.338 256 M C -0.287 175.990 176.300 -0.037 0.000 1.150 256 M CA -1.225 54.020 55.300 -0.091 0.000 1.016 256 M CB 1.651 34.259 32.600 0.013 0.000 1.672 256 M HN 0.528 nan 8.290 nan 0.000 0.448 257 I N 3.328 123.880 120.570 -0.030 0.000 2.416 257 I HA 0.244 4.414 4.170 0.000 0.000 0.288 257 I C 0.161 176.415 176.117 0.229 0.000 1.051 257 I CA 0.430 61.771 61.300 0.067 0.000 1.375 257 I CB 0.701 38.748 38.000 0.077 0.000 1.407 257 I HN 0.765 nan 8.210 nan 0.000 0.516 258 T N 5.470 120.187 114.554 0.272 0.000 2.918 258 T HA 0.772 5.122 4.350 0.000 0.000 0.286 258 T C -0.126 174.767 174.700 0.323 0.000 1.026 258 T CA -0.890 61.479 62.100 0.449 0.000 1.031 258 T CB 1.452 70.550 68.868 0.385 0.000 1.046 258 T HN 0.682 nan 8.240 nan 0.000 0.479 259 R N 0.257 120.894 120.500 0.227 0.000 2.774 259 R HA 0.428 4.768 4.340 0.000 0.000 0.272 259 R C -1.247 175.015 176.300 -0.063 0.000 1.000 259 R CA -0.926 55.072 56.100 -0.170 0.000 0.906 259 R CB 2.251 32.013 30.300 -0.897 0.000 1.227 259 R HN 0.762 nan 8.270 nan 0.000 0.468 260 W N 2.340 123.495 121.300 -0.241 0.000 2.415 260 W HA 0.490 5.150 4.660 0.000 0.000 0.355 260 W C -1.310 174.752 176.519 -0.762 0.000 1.161 260 W CA -0.439 56.730 57.345 -0.294 0.000 1.315 260 W CB 1.153 30.621 29.460 0.013 0.000 1.261 260 W HN 0.368 nan 8.180 nan 0.000 0.636 261 F N 3.106 122.578 119.950 -0.798 0.000 2.556 261 F HA 0.517 5.044 4.527 0.000 0.000 0.314 261 F C -0.355 175.014 175.800 -0.718 0.000 1.106 261 F CA -0.724 56.906 58.000 -0.618 0.000 0.911 261 F CB 1.385 40.080 39.000 -0.509 0.000 1.190 261 F HN -0.071 nan 8.300 nan 0.000 0.448 262 L N 3.432 124.539 121.223 -0.193 0.000 2.354 262 L HA 0.632 4.972 4.340 0.000 0.000 0.264 262 L C -2.629 174.332 176.870 0.153 0.000 1.008 262 L CA -2.384 52.432 54.840 -0.040 0.000 0.819 262 L CB 2.734 44.795 42.059 0.004 0.000 1.339 262 L HN 0.288 nan 8.230 nan 0.000 0.420 263 P HA 0.012 nan 4.420 nan 0.000 0.276 263 P C -0.099 177.314 177.300 0.189 0.000 1.235 263 P CA -0.090 63.096 63.100 0.144 0.000 0.772 263 P CB 0.379 32.121 31.700 0.070 0.000 0.871 264 Y N 3.628 123.944 120.300 0.026 0.000 2.256 264 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 264 Y C 0.435 176.217 175.900 -0.198 0.000 1.155 264 Y CA 1.575 59.585 58.100 -0.150 0.000 1.203 264 Y CB 0.125 38.535 38.460 -0.082 0.000 0.980 264 Y HN 0.263 nan 8.280 nan 0.000 0.530 265 N N 0.675 119.331 118.700 -0.073 0.000 2.549 265 N HA 0.072 4.812 4.740 0.000 0.000 0.281 265 N C -0.851 174.629 175.510 -0.051 0.000 1.084 265 N CA -0.049 52.912 53.050 -0.148 0.000 0.862 265 N CB 0.834 39.268 38.487 -0.088 0.000 1.333 265 N HN 0.327 nan 8.380 nan 0.000 0.523 266 D N 1.267 121.627 120.400 -0.065 0.000 2.336 266 D HA -0.046 4.594 4.640 0.000 0.000 0.229 266 D C 0.842 177.132 176.300 -0.017 0.000 1.061 266 D CA 0.437 54.427 54.000 -0.017 0.000 0.875 266 D CB -0.178 40.623 40.800 0.002 0.000 0.904 266 D HN 0.495 nan 8.370 nan 0.000 0.525 267 T N -3.928 110.608 114.554 -0.030 0.000 3.132 267 T HA 0.116 4.466 4.350 0.000 0.000 0.274 267 T C -0.080 174.607 174.700 -0.021 0.000 1.011 267 T CA -0.656 61.429 62.100 -0.024 0.000 0.899 267 T CB 0.042 68.894 68.868 -0.028 0.000 1.089 267 T HN -0.030 nan 8.240 nan 0.000 0.543 268 D N 1.886 122.279 120.400 -0.012 0.000 2.349 268 D HA 0.262 4.902 4.640 0.000 0.000 0.232 268 D C 1.558 177.839 176.300 -0.032 0.000 1.071 268 D CA -1.024 52.976 54.000 -0.000 0.000 0.832 268 D CB 1.425 42.257 40.800 0.052 0.000 1.086 268 D HN 0.305 nan 8.370 nan 0.000 0.504 269 R N 3.639 124.068 120.500 -0.119 0.000 2.127 269 R HA -0.166 4.174 4.340 0.000 0.000 0.238 269 R C 0.907 177.091 176.300 -0.192 0.000 1.134 269 R CA 1.032 57.024 56.100 -0.180 0.000 0.975 269 R CB -0.532 29.612 30.300 -0.261 0.000 0.865 269 R HN 0.514 nan 8.270 nan 0.000 0.447 270 H N 0.636 119.708 119.070 0.003 0.000 2.357 270 H HA 0.071 4.627 4.556 0.000 0.000 0.301 270 H C 2.151 177.477 175.328 -0.003 0.000 1.082 270 H CA 1.573 57.619 56.048 -0.004 0.000 1.342 270 H CB -0.001 29.757 29.762 -0.007 0.000 1.389 270 H HN 0.261 nan 8.280 nan 0.000 0.511 271 S N 0.506 116.280 115.700 0.123 0.000 2.368 271 S HA -0.060 4.410 4.470 0.000 0.000 0.224 271 S C 2.404 177.030 174.600 0.044 0.000 1.029 271 S CA 0.578 58.831 58.200 0.088 0.000 0.988 271 S CB -0.160 63.113 63.200 0.122 0.000 0.838 271 S HN 0.236 nan 8.310 nan 0.000 0.462 272 I N 1.590 122.174 120.570 0.023 0.000 2.226 272 I HA -0.234 3.936 4.170 0.000 0.000 0.245 272 I C 2.622 178.736 176.117 -0.005 0.000 1.100 272 I CA 1.136 62.439 61.300 0.005 0.000 1.374 272 I CB -0.423 37.575 38.000 -0.004 0.000 1.057 272 I HN 0.263 nan 8.210 nan 0.000 0.413 273 A N 0.660 123.479 122.820 -0.003 0.000 1.898 273 A HA -0.136 4.184 4.320 0.000 0.000 0.216 273 A C 2.549 180.128 177.584 -0.008 0.000 1.181 273 A CA 1.734 53.773 52.037 0.002 0.000 0.620 273 A CB -0.830 18.179 19.000 0.016 0.000 0.819 273 A HN 0.421 nan 8.150 nan 0.000 0.442 274 A N -0.949 121.864 122.820 -0.012 0.000 1.933 274 A HA -0.090 4.230 4.320 0.000 0.000 0.218 274 A C 2.277 179.799 177.584 -0.103 0.000 1.175 274 A CA 2.292 54.296 52.037 -0.055 0.000 0.628 274 A CB -1.195 17.774 19.000 -0.051 0.000 0.814 274 A HN 0.436 nan 8.150 nan 0.000 0.444 275 T N -0.081 114.424 114.554 -0.081 0.000 2.777 275 T HA -0.089 4.261 4.350 0.000 0.000 0.266 275 T C 1.771 176.371 174.700 -0.165 0.000 1.040 275 T CA 1.425 63.447 62.100 -0.131 0.000 1.141 275 T CB -0.178 68.644 68.868 -0.077 0.000 0.868 275 T HN 0.472 nan 8.240 nan 0.000 0.444 276 E N 1.243 121.392 120.200 -0.086 0.000 2.152 276 E HA 0.010 4.360 4.350 0.000 0.000 0.192 276 E C 2.409 179.005 176.600 -0.007 0.000 0.983 276 E CA 0.636 57.008 56.400 -0.045 0.000 0.818 276 E CB -0.198 29.506 29.700 0.006 0.000 0.758 276 E HN 0.455 nan 8.360 nan 0.000 0.467 277 R N -0.014 120.486 120.500 0.001 0.000 2.096 277 R HA -0.020 4.320 4.340 0.000 0.000 0.235 277 R C 2.321 178.676 176.300 0.091 0.000 1.127 277 R CA 0.991 57.152 56.100 0.103 0.000 0.968 277 R CB -0.167 30.169 30.300 0.060 0.000 0.861 277 R HN 0.148 nan 8.270 nan 0.000 0.440 278 M N 0.945 120.440 119.600 -0.175 0.000 2.117 278 M HA -0.161 4.319 4.480 0.000 0.000 0.262 278 M C 1.894 178.001 176.300 -0.322 0.000 1.065 278 M CA 1.712 56.736 55.300 -0.459 0.000 1.114 278 M CB -0.612 31.271 32.600 -1.195 0.000 1.361 278 M HN 0.054 nan 8.290 nan 0.000 0.408 279 K N -0.276 120.017 120.400 -0.178 0.000 2.057 279 K HA -0.157 4.163 4.320 0.000 0.000 0.207 279 K C 1.937 178.703 176.600 0.277 0.000 1.049 279 K CA 1.033 57.381 56.287 0.102 0.000 0.931 279 K CB -0.089 32.400 32.500 -0.018 0.000 0.714 279 K HN 0.310 nan 8.250 nan 0.000 0.440 280 E N 0.090 120.422 120.200 0.220 0.000 2.106 280 E HA -0.118 4.232 4.350 0.000 0.000 0.192 280 E C 1.918 178.628 176.600 0.183 0.000 0.984 280 E CA 1.127 57.651 56.400 0.207 0.000 0.806 280 E CB -0.101 29.665 29.700 0.109 0.000 0.750 280 E HN 0.271 nan 8.360 nan 0.000 0.458 281 F N -0.729 119.303 119.950 0.137 0.000 2.367 281 F HA -0.029 4.498 4.527 0.000 0.000 0.298 281 F C 2.007 178.052 175.800 0.407 0.000 1.094 281 F CA 0.542 58.630 58.000 0.146 0.000 1.409 281 F CB -0.041 38.979 39.000 0.034 0.000 1.064 281 F HN -0.023 nan 8.300 nan 0.000 0.528 282 F N -0.453 119.742 119.950 0.408 0.000 2.243 282 F HA 0.091 4.618 4.527 0.000 0.000 0.287 282 F C 1.732 177.821 175.800 0.483 0.000 1.067 282 F CA 1.242 59.476 58.000 0.390 0.000 1.304 282 F CB -0.118 39.002 39.000 0.200 0.000 1.087 282 F HN -0.253 nan 8.300 nan 0.000 0.513 283 L N -0.929 120.676 121.223 0.636 0.000 2.200 283 L HA 0.189 4.529 4.340 0.000 0.000 0.200 283 L C 2.623 179.745 176.870 0.420 0.000 1.072 283 L CA 0.974 56.145 54.840 0.551 0.000 0.787 283 L CB -1.304 41.143 42.059 0.647 0.000 0.957 283 L HN 0.222 nan 8.230 nan 0.000 0.459 284 G N -0.671 108.375 108.800 0.410 0.000 2.443 284 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 284 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 284 G C 1.263 176.328 174.900 0.274 0.000 1.131 284 G CA 0.007 45.301 45.100 0.323 0.000 0.775 284 G HN 0.365 nan 8.290 nan 0.000 0.547 285 W N 1.278 122.579 121.300 0.002 0.000 2.308 285 W HA -0.087 4.573 4.660 0.000 0.000 0.301 285 W C 1.640 177.927 176.519 -0.387 0.000 1.220 285 W CA 1.141 58.354 57.345 -0.221 0.000 1.240 285 W CB -0.561 28.651 29.460 -0.414 0.000 1.142 285 W HN 0.260 nan 8.180 nan 0.000 0.521 286 F N -1.809 118.303 119.950 0.271 0.000 2.500 286 F HA -0.002 4.525 4.527 0.000 0.000 0.285 286 F C 2.304 178.087 175.800 -0.028 0.000 1.088 286 F CA 0.597 58.627 58.000 0.051 0.000 1.432 286 F CB -1.147 37.798 39.000 -0.092 0.000 1.131 286 F HN -0.339 nan 8.300 nan 0.000 0.582 287 M N 0.446 120.072 119.600 0.043 0.000 2.319 287 M HA 0.071 4.551 4.480 0.000 0.000 0.265 287 M C 2.425 178.625 176.300 -0.166 0.000 1.068 287 M CA 1.137 56.250 55.300 -0.312 0.000 1.118 287 M CB -1.892 30.080 32.600 -1.048 0.000 1.395 287 M HN 0.249 nan 8.290 nan 0.000 0.435 288 G N 1.474 110.301 108.800 0.044 0.000 2.480 288 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 288 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 288 G C -0.950 173.963 174.900 0.022 0.000 1.200 288 G CA 0.444 45.617 45.100 0.121 0.000 0.782 288 G HN 0.317 nan 8.290 nan 0.000 0.554 289 P HA -0.033 nan 4.420 nan 0.000 0.215 289 P C 2.020 179.240 177.300 -0.134 0.000 1.153 289 P CA 0.750 63.715 63.100 -0.225 0.000 0.853 289 P CB -0.134 31.410 31.700 -0.260 0.000 0.788 290 L N -1.323 119.883 121.223 -0.028 0.000 2.191 290 L HA -0.113 4.227 4.340 0.000 0.000 0.212 290 L C 2.116 179.095 176.870 0.182 0.000 1.103 290 L CA 1.989 56.873 54.840 0.073 0.000 0.769 290 L CB -1.200 40.864 42.059 0.009 0.000 0.908 290 L HN 0.177 nan 8.230 nan 0.000 0.438 291 T N -6.295 108.338 114.554 0.130 0.000 2.990 291 T HA 0.080 4.430 4.350 0.000 0.000 0.250 291 T C 1.287 176.033 174.700 0.078 0.000 1.041 291 T CA 0.323 62.543 62.100 0.200 0.000 1.010 291 T CB 0.155 69.268 68.868 0.409 0.000 1.003 291 T HN 0.111 nan 8.240 nan 0.000 0.499 292 N N -0.063 118.662 118.700 0.041 0.000 2.075 292 N HA 0.289 5.029 4.740 0.000 0.000 0.226 292 N C 1.260 176.726 175.510 -0.073 0.000 1.343 292 N CA 0.824 53.876 53.050 0.004 0.000 0.881 292 N CB 0.788 39.322 38.487 0.078 0.000 1.100 292 N HN 0.453 nan 8.380 nan 0.000 0.495 293 G N 0.237 108.937 108.800 -0.166 0.000 2.143 293 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 293 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 293 G C 0.020 174.705 174.900 -0.359 0.000 0.981 293 G CA 0.858 45.758 45.100 -0.332 0.000 0.665 293 G HN 0.729 nan 8.290 nan 0.000 0.528 294 T N -2.771 111.668 114.554 -0.193 0.000 2.900 294 T HA 0.652 5.002 4.350 0.000 0.000 0.303 294 T C -0.287 174.412 174.700 -0.002 0.000 1.142 294 T CA -1.035 61.042 62.100 -0.039 0.000 1.007 294 T CB 2.051 70.954 68.868 0.058 0.000 1.156 294 T HN 0.371 nan 8.240 nan 0.000 0.490 295 Y N 1.262 121.702 120.300 0.233 0.000 2.314 295 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 295 Y C -2.011 173.920 175.900 0.053 0.000 1.266 295 Y CA -1.777 56.410 58.100 0.144 0.000 1.391 295 Y CB -0.091 38.431 38.460 0.104 0.000 1.306 295 Y HN 0.467 nan 8.280 nan 0.000 0.558 296 P HA -0.038 nan 4.420 nan 0.000 0.267 296 P C 0.195 177.504 177.300 0.016 0.000 1.200 296 P CA 0.042 63.185 63.100 0.073 0.000 0.772 296 P CB 0.732 32.434 31.700 0.003 0.000 0.855 297 Q N 2.832 122.648 119.800 0.027 0.000 2.096 297 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 297 Q C 1.595 177.579 176.000 -0.026 0.000 0.982 297 Q CA 1.696 57.506 55.803 0.012 0.000 0.850 297 Q CB -1.051 27.703 28.738 0.027 0.000 0.901 297 Q HN 0.428 nan 8.270 nan 0.000 0.422 298 I N -0.462 120.087 120.570 -0.036 0.000 2.286 298 I HA -0.242 3.929 4.170 0.000 0.000 0.248 298 I C 1.810 177.856 176.117 -0.118 0.000 1.115 298 I CA 1.515 62.803 61.300 -0.021 0.000 1.392 298 I CB -0.168 37.868 38.000 0.061 0.000 1.065 298 I HN 0.324 nan 8.210 nan 0.000 0.418 299 M N -0.562 118.820 119.600 -0.365 0.000 2.132 299 M HA -0.163 4.317 4.480 0.000 0.000 0.263 299 M C 2.316 178.443 176.300 -0.288 0.000 1.065 299 M CA 1.768 56.748 55.300 -0.533 0.000 1.122 299 M CB -0.478 31.673 32.600 -0.748 0.000 1.365 299 M HN 0.195 nan 8.290 nan 0.000 0.411 300 I N 0.580 121.048 120.570 -0.170 0.000 2.151 300 I HA -0.346 3.824 4.170 0.000 0.000 0.243 300 I C 1.849 177.907 176.117 -0.097 0.000 1.080 300 I CA 1.335 62.571 61.300 -0.107 0.000 1.339 300 I CB -0.608 37.379 38.000 -0.021 0.000 1.039 300 I HN 0.285 nan 8.210 nan 0.000 0.409 301 D N 0.076 120.438 120.400 -0.064 0.000 2.123 301 D HA -0.109 4.531 4.640 0.000 0.000 0.200 301 D C 2.260 178.535 176.300 -0.041 0.000 0.976 301 D CA 1.496 55.473 54.000 -0.038 0.000 0.831 301 D CB -0.318 40.477 40.800 -0.009 0.000 0.974 301 D HN 0.266 nan 8.370 nan 0.000 0.469 302 T N 0.166 114.709 114.554 -0.019 0.000 2.809 302 T HA -0.014 4.336 4.350 0.000 0.000 0.260 302 T C 2.161 176.823 174.700 -0.063 0.000 1.039 302 T CA 0.547 62.654 62.100 0.011 0.000 1.141 302 T CB -0.073 68.894 68.868 0.166 0.000 0.869 302 T HN -0.050 nan 8.240 nan 0.000 0.437 303 V N 0.704 120.532 119.914 -0.144 0.000 2.871 303 V HA 0.182 4.302 4.120 0.000 0.000 0.256 303 V C 2.065 177.994 176.094 -0.276 0.000 1.082 303 V CA 0.793 62.913 62.300 -0.300 0.000 1.105 303 V CB -1.544 29.896 31.823 -0.640 0.000 0.713 303 V HN 0.717 nan 8.190 nan 0.000 0.473 304 G N 1.106 109.782 108.800 -0.208 0.000 2.622 304 G HA2 -0.405 3.556 3.960 0.000 0.000 0.307 304 G HA3 -0.405 3.556 3.960 0.000 0.000 0.307 304 G C 0.726 175.521 174.900 -0.176 0.000 1.226 304 G CA 0.702 45.708 45.100 -0.156 0.000 0.997 304 G HN 0.436 nan 8.290 nan 0.000 0.551 305 E N 0.780 120.895 120.200 -0.142 0.000 2.338 305 E HA -0.022 4.328 4.350 0.000 0.000 0.197 305 E C 2.574 179.078 176.600 -0.159 0.000 1.007 305 E CA 0.735 57.057 56.400 -0.129 0.000 0.849 305 E CB -0.046 29.598 29.700 -0.093 0.000 0.774 305 E HN 0.473 nan 8.360 nan 0.000 0.506 306 R N 0.274 120.652 120.500 -0.204 0.000 2.307 306 R HA 0.050 4.390 4.340 0.000 0.000 0.199 306 R C 0.170 176.255 176.300 -0.357 0.000 1.000 306 R CA 0.032 55.998 56.100 -0.223 0.000 1.023 306 R CB 0.092 30.273 30.300 -0.199 0.000 0.908 306 R HN 0.011 nan 8.270 nan 0.000 0.473 307 L N 2.120 123.088 121.223 -0.425 0.000 2.257 307 L HA 0.345 4.685 4.340 0.000 0.000 0.290 307 L C -2.378 174.287 176.870 -0.340 0.000 1.044 307 L CA -2.430 52.112 54.840 -0.496 0.000 0.810 307 L CB 0.996 42.724 42.059 -0.553 0.000 1.193 307 L HN -0.188 nan 8.230 nan 0.000 0.425 308 P HA 0.228 nan 4.420 nan 0.000 0.270 308 P C -1.044 176.027 177.300 -0.383 0.000 1.223 308 P CA -0.221 62.578 63.100 -0.502 0.000 0.785 308 P CB 0.655 31.740 31.700 -1.024 0.000 0.923 309 S N 0.560 116.091 115.700 -0.281 0.000 2.565 309 S HA 0.540 5.010 4.470 0.000 0.000 0.290 309 S C -0.445 174.115 174.600 -0.068 0.000 1.150 309 S CA -0.319 57.830 58.200 -0.086 0.000 1.058 309 S CB 0.181 63.383 63.200 0.003 0.000 1.032 309 S HN 0.181 nan 8.310 nan 0.000 0.510 310 F N 2.021 122.109 119.950 0.230 0.000 2.385 310 F HA 0.371 4.898 4.527 0.000 0.000 0.336 310 F C 1.360 177.224 175.800 0.106 0.000 1.100 310 F CA -0.586 57.528 58.000 0.190 0.000 1.116 310 F CB 0.891 39.938 39.000 0.078 0.000 1.166 310 F HN 0.581 nan 8.300 nan 0.000 0.511 311 S N 2.482 118.345 115.700 0.272 0.000 2.624 311 S HA 0.300 4.770 4.470 0.000 0.000 0.263 311 S C -2.010 172.678 174.600 0.146 0.000 1.287 311 S CA -1.048 57.251 58.200 0.163 0.000 0.990 311 S CB 1.073 64.348 63.200 0.125 0.000 0.950 311 S HN 0.375 nan 8.310 nan 0.000 0.561 312 P HA -0.120 nan 4.420 nan 0.000 0.215 312 P C 1.450 178.778 177.300 0.046 0.000 1.153 312 P CA 1.401 64.537 63.100 0.060 0.000 0.853 312 P CB 0.014 31.740 31.700 0.042 0.000 0.788 313 E N 0.115 120.346 120.200 0.052 0.000 2.077 313 E HA -0.223 4.127 4.350 0.000 0.000 0.193 313 E C 1.782 178.409 176.600 0.044 0.000 0.989 313 E CA 1.169 57.592 56.400 0.039 0.000 0.800 313 E CB -0.235 29.490 29.700 0.041 0.000 0.746 313 E HN 0.268 nan 8.360 nan 0.000 0.452 314 E N 0.047 120.302 120.200 0.093 0.000 2.072 314 E HA -0.152 4.198 4.350 0.000 0.000 0.191 314 E C 2.133 178.734 176.600 0.003 0.000 0.985 314 E CA 1.054 57.528 56.400 0.123 0.000 0.801 314 E CB -0.109 29.766 29.700 0.292 0.000 0.750 314 E HN 0.118 nan 8.360 nan 0.000 0.452 315 S N 1.011 116.701 115.700 -0.017 0.000 2.368 315 S HA -0.238 4.232 4.470 0.000 0.000 0.225 315 S C 1.888 176.390 174.600 -0.164 0.000 1.030 315 S CA 1.835 59.913 58.200 -0.204 0.000 0.999 315 S CB -0.268 62.885 63.200 -0.078 0.000 0.844 315 S HN 0.226 nan 8.310 nan 0.000 0.459 316 N N 0.310 118.965 118.700 -0.075 0.000 2.188 316 N HA -0.053 4.687 4.740 0.000 0.000 0.184 316 N C 1.693 177.166 175.510 -0.062 0.000 1.018 316 N CA 1.227 54.240 53.050 -0.062 0.000 0.858 316 N CB -0.425 38.042 38.487 -0.033 0.000 0.989 316 N HN 0.386 nan 8.380 nan 0.000 0.426 317 L N -0.174 121.020 121.223 -0.048 0.000 2.056 317 L HA -0.008 4.332 4.340 0.000 0.000 0.207 317 L C 1.878 178.723 176.870 -0.042 0.000 1.078 317 L CA 1.299 56.119 54.840 -0.033 0.000 0.749 317 L CB -0.433 41.624 42.059 -0.003 0.000 0.901 317 L HN 0.064 nan 8.230 nan 0.000 0.433 318 V N -0.768 119.089 119.914 -0.095 0.000 2.488 318 V HA -0.148 3.972 4.120 0.000 0.000 0.246 318 V C 1.405 177.461 176.094 -0.063 0.000 1.046 318 V CA 0.845 63.090 62.300 -0.092 0.000 1.053 318 V CB -0.719 30.927 31.823 -0.295 0.000 0.679 318 V HN 0.341 nan 8.190 nan 0.000 0.458 319 K N 0.864 121.192 120.400 -0.120 0.000 2.436 319 K HA 0.261 4.581 4.320 0.000 0.000 0.282 319 K C 1.057 177.632 176.600 -0.041 0.000 1.044 319 K CA 0.856 57.097 56.287 -0.075 0.000 1.028 319 K CB 0.095 32.533 32.500 -0.103 0.000 0.919 319 K HN 0.464 nan 8.250 nan 0.000 0.474 320 G N 2.771 111.572 108.800 0.000 0.000 2.143 320 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 320 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 320 G C 0.125 174.934 174.900 -0.151 0.000 0.991 320 G CA 0.537 45.551 45.100 -0.145 0.000 0.689 320 G HN 0.777 nan 8.290 nan 0.000 0.522 321 S N -0.074 115.683 115.700 0.095 0.000 3.811 321 S HA 0.580 5.050 4.470 0.000 0.000 0.205 321 S C 0.026 174.828 174.600 0.336 0.000 1.445 321 S CA 0.269 58.559 58.200 0.150 0.000 1.097 321 S CB -0.761 62.541 63.200 0.171 0.000 1.350 321 S HN 1.769 nan 8.310 nan 0.000 0.471 322 Y N -2.774 117.579 120.300 0.089 0.000 2.565 322 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 322 Y C -0.552 175.393 175.900 0.075 0.000 1.150 322 Y CA -1.357 56.781 58.100 0.064 0.000 1.055 322 Y CB 0.244 38.733 38.460 0.048 0.000 1.337 322 Y HN 0.004 nan 8.280 nan 0.000 0.457 323 D N 1.966 122.465 120.400 0.165 0.000 2.355 323 D HA 0.131 4.771 4.640 0.000 0.000 0.206 323 D C -0.153 176.445 176.300 0.497 0.000 1.010 323 D CA 1.344 55.487 54.000 0.239 0.000 0.875 323 D CB 0.617 41.601 40.800 0.306 0.000 0.966 323 D HN 0.464 nan 8.370 nan 0.000 0.512 324 F N -1.133 119.081 119.950 0.440 0.000 2.779 324 F HA 0.526 5.053 4.527 0.000 0.000 0.316 324 F C -2.038 173.978 175.800 0.361 0.000 1.164 324 F CA -1.413 56.849 58.000 0.436 0.000 0.924 324 F CB 0.944 40.219 39.000 0.459 0.000 1.348 324 F HN -0.398 nan 8.300 nan 0.000 0.467 325 L N 1.612 123.037 121.223 0.337 0.000 2.346 325 L HA 0.734 5.074 4.340 0.000 0.000 0.276 325 L C 0.104 177.141 176.870 0.278 0.000 1.006 325 L CA -1.122 53.756 54.840 0.063 0.000 0.817 325 L CB 2.022 44.059 42.059 -0.035 0.000 1.272 325 L HN 1.030 nan 8.230 nan 0.000 0.421 326 G N 4.112 113.004 108.800 0.153 0.000 2.327 326 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 326 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 326 G C -0.585 174.331 174.900 0.028 0.000 1.113 326 G CA -0.389 44.840 45.100 0.214 0.000 0.921 326 G HN 0.387 nan 8.290 nan 0.000 0.425 327 L N 3.075 124.293 121.223 -0.008 0.000 2.280 327 L HA 0.319 4.659 4.340 0.000 0.000 0.287 327 L C -0.477 176.368 176.870 -0.042 0.000 1.023 327 L CA -1.100 53.685 54.840 -0.090 0.000 0.819 327 L CB 1.276 43.204 42.059 -0.219 0.000 1.212 327 L HN 0.354 nan 8.230 nan 0.000 0.420 328 N N 2.478 121.158 118.700 -0.032 0.000 2.518 328 N HA 0.371 5.111 4.740 0.000 0.000 0.283 328 N C -1.189 174.319 175.510 -0.003 0.000 1.119 328 N CA -0.145 52.873 53.050 -0.054 0.000 0.983 328 N CB 1.356 39.831 38.487 -0.020 0.000 1.139 328 N HN 0.395 nan 8.380 nan 0.000 0.465 329 Y N 1.481 121.628 120.300 -0.255 0.000 2.396 329 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 329 Y C -1.011 174.654 175.900 -0.392 0.000 1.034 329 Y CA -0.546 57.444 58.100 -0.185 0.000 1.057 329 Y CB 0.682 39.104 38.460 -0.063 0.000 1.220 329 Y HN 0.597 nan 8.280 nan 0.000 0.440 330 Y N 4.569 124.209 120.300 -1.100 0.000 2.723 330 Y HA 0.355 4.905 4.550 0.000 0.000 0.272 330 Y C -0.558 174.828 175.900 -0.857 0.000 1.142 330 Y CA 0.085 57.727 58.100 -0.764 0.000 1.217 330 Y CB 0.905 39.051 38.460 -0.524 0.000 1.391 330 Y HN 0.458 nan 8.280 nan 0.000 0.479 331 F N -2.805 116.676 119.950 -0.780 0.000 2.779 331 F HA 0.769 5.296 4.527 0.000 0.000 0.316 331 F C -1.055 174.699 175.800 -0.077 0.000 1.164 331 F CA -1.543 56.291 58.000 -0.277 0.000 0.924 331 F CB 1.071 39.912 39.000 -0.266 0.000 1.348 331 F HN -0.416 nan 8.300 nan 0.000 0.467 332 T N 0.697 115.536 114.554 0.476 0.000 2.893 332 T HA 0.601 4.951 4.350 0.000 0.000 0.291 332 T C -1.210 173.529 174.700 0.065 0.000 1.028 332 T CA -0.663 61.547 62.100 0.183 0.000 0.995 332 T CB 2.041 71.064 68.868 0.258 0.000 1.051 332 T HN 0.639 nan 8.240 nan 0.000 0.470 333 Q N 0.666 120.346 119.800 -0.200 0.000 2.387 333 Q HA 0.520 4.860 4.340 0.000 0.000 0.273 333 Q C -1.383 174.487 176.000 -0.216 0.000 1.089 333 Q CA -0.934 54.734 55.803 -0.225 0.000 0.824 333 Q CB 1.967 30.651 28.738 -0.091 0.000 1.367 333 Q HN 0.567 nan 8.270 nan 0.000 0.443 334 Y N 0.366 120.627 120.300 -0.065 0.000 2.299 334 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 334 Y C 0.093 176.000 175.900 0.012 0.000 1.164 334 Y CA -0.548 57.556 58.100 0.007 0.000 1.234 334 Y CB 1.206 39.711 38.460 0.076 0.000 1.219 334 Y HN 0.588 nan 8.280 nan 0.000 0.497 335 A N 4.009 126.947 122.820 0.196 0.000 2.342 335 A HA 0.709 5.029 4.320 0.000 0.000 0.323 335 A C -0.895 176.717 177.584 0.046 0.000 1.125 335 A CA -0.752 51.314 52.037 0.048 0.000 0.785 335 A CB 1.034 20.009 19.000 -0.041 0.000 1.221 335 A HN 0.767 nan 8.150 nan 0.000 0.463 336 Q N 1.827 121.585 119.800 -0.070 0.000 2.484 336 Q HA 0.739 5.079 4.340 0.000 0.000 0.285 336 Q C -2.951 172.986 176.000 -0.104 0.000 1.097 336 Q CA -2.353 53.393 55.803 -0.095 0.000 0.802 336 Q CB 2.247 30.782 28.738 -0.337 0.000 1.444 336 Q HN 0.387 nan 8.270 nan 0.000 0.429 337 P HA 0.039 nan 4.420 nan 0.000 0.272 337 P C -0.865 176.369 177.300 -0.110 0.000 1.223 337 P CA 0.066 63.120 63.100 -0.078 0.000 0.784 337 P CB 0.987 32.655 31.700 -0.054 0.000 0.923 338 S N 0.721 116.357 115.700 -0.107 0.000 2.537 338 S HA 0.680 5.150 4.470 0.000 0.000 0.270 338 S C -3.131 171.415 174.600 -0.090 0.000 1.142 338 S CA -1.600 56.539 58.200 -0.102 0.000 0.870 338 S CB 0.864 64.000 63.200 -0.106 0.000 1.112 338 S HN 0.129 nan 8.310 nan 0.000 0.466 339 P HA 0.345 nan 4.420 nan 0.000 0.270 339 P C -0.924 176.349 177.300 -0.045 0.000 1.223 339 P CA -0.261 62.803 63.100 -0.059 0.000 0.785 339 P CB 0.199 31.870 31.700 -0.048 0.000 0.923 340 N N 1.724 120.404 118.700 -0.033 0.000 2.776 340 N HA 0.235 4.975 4.740 0.000 0.000 0.245 340 N C -2.518 173.002 175.510 0.016 0.000 1.121 340 N CA -2.265 50.793 53.050 0.013 0.000 0.852 340 N CB 0.317 38.797 38.487 -0.012 0.000 1.142 340 N HN 0.147 nan 8.380 nan 0.000 0.514 341 P HA 0.065 nan 4.420 nan 0.000 0.238 341 P C 1.202 178.449 177.300 -0.088 0.000 1.794 341 P CA -0.362 62.738 63.100 0.000 0.000 1.088 341 P CB 0.279 31.994 31.700 0.027 0.000 1.923 342 V N 0.084 119.808 119.914 -0.317 0.000 2.568 342 V HA -0.200 3.920 4.120 0.000 0.000 0.253 342 V C 1.561 177.431 176.094 -0.374 0.000 1.072 342 V CA 1.543 63.417 62.300 -0.709 0.000 1.084 342 V CB -1.310 30.224 31.823 -0.482 0.000 0.676 342 V HN 0.184 nan 8.190 nan 0.000 0.469 343 N N 0.736 119.326 118.700 -0.184 0.000 2.463 343 N HA 0.062 4.802 4.740 0.000 0.000 0.181 343 N C 1.065 176.544 175.510 -0.051 0.000 1.078 343 N CA 0.921 53.910 53.050 -0.102 0.000 0.902 343 N CB 0.036 38.479 38.487 -0.074 0.000 0.970 343 N HN 0.599 nan 8.380 nan 0.000 0.451 344 S N 0.559 116.244 115.700 -0.025 0.000 2.562 344 S HA 0.031 4.501 4.470 0.000 0.000 0.281 344 S C 1.648 176.269 174.600 0.035 0.000 1.333 344 S CA -0.195 58.014 58.200 0.015 0.000 1.052 344 S CB 0.659 63.884 63.200 0.042 0.000 0.884 344 S HN 0.453 nan 8.310 nan 0.000 0.506 345 T N 1.488 116.054 114.554 0.020 0.000 3.007 345 T HA -0.118 4.232 4.350 0.000 0.000 0.270 345 T C 0.987 175.706 174.700 0.032 0.000 1.107 345 T CA 1.169 63.282 62.100 0.022 0.000 1.118 345 T CB -0.593 68.280 68.868 0.008 0.000 0.889 345 T HN 0.747 nan 8.240 nan 0.000 0.506 346 N N 0.560 119.281 118.700 0.035 0.000 2.295 346 N HA -0.012 4.728 4.740 0.000 0.000 0.221 346 N C 0.109 175.641 175.510 0.036 0.000 1.129 346 N CA -0.568 52.495 53.050 0.021 0.000 0.836 346 N CB -0.997 37.492 38.487 0.004 0.000 1.040 346 N HN 0.615 nan 8.380 nan 0.000 0.494 347 H N 0.881 119.937 119.070 -0.023 0.000 2.897 347 H HA 0.107 4.663 4.556 0.000 0.000 0.347 347 H C -0.414 174.902 175.328 -0.021 0.000 1.068 347 H CA 0.778 56.811 56.048 -0.024 0.000 1.426 347 H CB 0.836 30.585 29.762 -0.022 0.000 1.410 347 H HN 0.374 nan 8.280 nan 0.000 0.597 348 T N 0.669 114.813 114.554 -0.685 0.000 2.916 348 T HA 0.543 4.893 4.350 0.000 0.000 0.292 348 T C 1.101 175.429 174.700 -0.619 0.000 1.055 348 T CA -0.419 61.402 62.100 -0.465 0.000 1.009 348 T CB 1.618 70.337 68.868 -0.248 0.000 1.118 348 T HN 0.593 nan 8.240 nan 0.000 0.497 349 A N 1.164 123.814 122.820 -0.282 0.000 1.978 349 A HA -0.003 4.317 4.320 0.000 0.000 0.220 349 A C 2.105 179.576 177.584 -0.187 0.000 1.170 349 A CA 1.638 53.570 52.037 -0.175 0.000 0.636 349 A CB -1.062 17.660 19.000 -0.465 0.000 0.810 349 A HN 0.809 nan 8.150 nan 0.000 0.448 350 M N -0.866 118.622 119.600 -0.185 0.000 2.358 350 M HA 0.008 4.488 4.480 0.000 0.000 0.264 350 M C 1.962 178.173 176.300 -0.149 0.000 1.064 350 M CA 1.214 56.458 55.300 -0.093 0.000 1.093 350 M CB -0.645 31.949 32.600 -0.010 0.000 1.401 350 M HN 0.361 nan 8.290 nan 0.000 0.440 351 M N -0.555 118.911 119.600 -0.224 0.000 2.492 351 M HA -0.112 4.368 4.480 0.000 0.000 0.262 351 M C 0.989 177.189 176.300 -0.168 0.000 1.090 351 M CA 0.698 55.886 55.300 -0.186 0.000 1.110 351 M CB -0.354 32.131 32.600 -0.192 0.000 1.407 351 M HN 0.147 nan 8.290 nan 0.000 0.470 352 D N 1.120 121.417 120.400 -0.172 0.000 2.218 352 D HA -0.098 4.542 4.640 0.000 0.000 0.204 352 D C 1.901 177.735 176.300 -0.777 0.000 0.976 352 D CA 1.268 55.138 54.000 -0.217 0.000 0.853 352 D CB 0.011 40.832 40.800 0.034 0.000 0.939 352 D HN 0.360 nan 8.370 nan 0.000 0.481 353 A N 0.298 122.463 122.820 -1.092 0.000 2.121 353 A HA 0.202 4.522 4.320 0.000 0.000 0.218 353 A C 1.786 179.015 177.584 -0.592 0.000 1.154 353 A CA 1.271 52.491 52.037 -1.361 0.000 0.679 353 A CB -0.485 18.028 19.000 -0.811 0.000 0.795 353 A HN 0.264 nan 8.150 nan 0.000 0.458 354 G N -1.888 106.688 108.800 -0.373 0.000 2.295 354 G HA2 0.175 4.135 3.960 0.000 0.000 0.287 354 G HA3 0.175 4.135 3.960 0.000 0.000 0.287 354 G C 0.111 174.902 174.900 -0.180 0.000 1.055 354 G CA 0.565 45.537 45.100 -0.213 0.000 0.922 354 G HN 1.789 nan 8.290 nan 0.000 0.503 355 A N -0.625 122.081 122.820 -0.190 0.000 2.486 355 A HA 0.849 5.170 4.320 0.000 0.000 0.300 355 A C -0.276 177.226 177.584 -0.137 0.000 1.048 355 A CA -0.078 51.862 52.037 -0.161 0.000 0.696 355 A CB 1.547 20.431 19.000 -0.194 0.000 1.278 355 A HN 0.852 nan 8.150 nan 0.000 0.405 356 K N 2.503 122.823 120.400 -0.134 0.000 2.244 356 K HA 0.737 5.057 4.320 0.000 0.000 0.260 356 K C -1.572 174.954 176.600 -0.123 0.000 0.951 356 K CA -0.496 55.716 56.287 -0.125 0.000 0.826 356 K CB 0.907 33.316 32.500 -0.152 0.000 1.108 356 K HN 0.664 nan 8.250 nan 0.000 0.433 357 L N 3.741 124.911 121.223 -0.088 0.000 2.322 357 L HA 0.502 4.842 4.340 0.000 0.000 0.281 357 L C -0.000 176.784 176.870 -0.144 0.000 1.014 357 L CA -0.691 54.098 54.840 -0.086 0.000 0.815 357 L CB 1.877 43.914 42.059 -0.035 0.000 1.247 357 L HN 0.904 nan 8.230 nan 0.000 0.421 358 T N -2.317 112.133 114.554 -0.173 0.000 2.838 358 T HA 0.461 4.811 4.350 0.000 0.000 0.292 358 T C -0.128 174.365 174.700 -0.345 0.000 1.113 358 T CA -0.496 61.498 62.100 -0.177 0.000 1.008 358 T CB 1.294 70.182 68.868 0.033 0.000 1.259 358 T HN 0.336 nan 8.240 nan 0.000 0.520 359 Y N -0.491 119.980 120.300 0.285 0.000 2.481 359 Y HA 0.547 5.097 4.550 0.000 0.000 0.247 359 Y C 0.403 176.498 175.900 0.326 0.000 1.151 359 Y CA -0.674 57.620 58.100 0.324 0.000 1.238 359 Y CB 0.344 39.076 38.460 0.454 0.000 1.179 359 Y HN 0.409 nan 8.280 nan 0.000 0.524 360 I N 1.411 122.111 120.570 0.215 0.000 2.465 360 I HA 0.256 4.426 4.170 0.000 0.000 0.291 360 I C -0.447 175.556 176.117 -0.191 0.000 1.014 360 I CA -1.179 59.982 61.300 -0.232 0.000 1.093 360 I CB 1.550 39.122 38.000 -0.714 0.000 1.267 360 I HN 0.049 nan 8.210 nan 0.000 0.431 361 N N 4.813 123.158 118.700 -0.591 0.000 2.495 361 N HA 0.343 5.083 4.740 0.000 0.000 0.294 361 N C 0.799 175.762 175.510 -0.912 0.000 1.276 361 N CA -0.342 52.113 53.050 -0.991 0.000 0.973 361 N CB 0.646 38.284 38.487 -1.415 0.000 1.143 361 N HN 0.613 nan 8.380 nan 0.000 0.589 362 A N -0.568 121.445 122.820 -1.345 0.000 2.015 362 A HA -0.040 4.280 4.320 0.000 0.000 0.219 362 A C 1.584 178.900 177.584 -0.445 0.000 1.163 362 A CA 1.318 52.746 52.037 -1.015 0.000 0.646 362 A CB -0.842 17.621 19.000 -0.896 0.000 0.806 362 A HN 0.657 nan 8.150 nan 0.000 0.448 363 S N -1.547 113.927 115.700 -0.377 0.000 2.605 363 S HA 0.391 4.862 4.470 0.000 0.000 0.217 363 S C 1.286 175.786 174.600 -0.167 0.000 0.958 363 S CA 0.641 58.711 58.200 -0.216 0.000 0.919 363 S CB 0.173 63.264 63.200 -0.182 0.000 0.780 363 S HN 1.537 nan 8.310 nan 0.000 0.507 364 G N 1.800 110.468 108.800 -0.219 0.000 2.175 364 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 364 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 364 G C -0.028 174.757 174.900 -0.192 0.000 0.982 364 G CA -0.162 44.821 45.100 -0.195 0.000 0.641 364 G HN 0.644 nan 8.290 nan 0.000 0.527 365 H N 0.051 118.966 119.070 -0.257 0.000 2.819 365 H HA 0.428 4.984 4.556 0.000 0.000 0.303 365 H C -0.343 174.895 175.328 -0.149 0.000 1.058 365 H CA -0.258 55.700 56.048 -0.150 0.000 1.471 365 H CB 0.272 29.977 29.762 -0.095 0.000 1.480 365 H HN 0.186 nan 8.280 nan 0.000 0.517 366 Y N 4.884 124.888 120.300 -0.493 0.000 2.319 366 Y HA -0.025 4.525 4.550 0.000 0.000 0.328 366 Y C 1.683 177.256 175.900 -0.545 0.000 1.133 366 Y CA 0.020 57.855 58.100 -0.441 0.000 1.265 366 Y CB 0.792 38.893 38.460 -0.598 0.000 1.218 366 Y HN 0.655 nan 8.280 nan 0.000 0.508 367 I N 1.126 121.737 120.570 0.068 0.000 2.493 367 I HA -0.041 4.129 4.170 0.000 0.000 0.254 367 I C 1.014 177.254 176.117 0.204 0.000 1.160 367 I CA 1.550 62.932 61.300 0.137 0.000 1.445 367 I CB -0.147 37.861 38.000 0.015 0.000 1.086 367 I HN 0.795 nan 8.210 nan 0.000 0.433 368 G N -0.905 107.994 108.800 0.165 0.000 2.428 368 G HA2 0.290 4.250 3.960 0.000 0.000 0.305 368 G HA3 0.290 4.250 3.960 0.000 0.000 0.305 368 G C -3.044 171.902 174.900 0.076 0.000 1.260 368 G CA -0.733 44.448 45.100 0.134 0.000 0.853 368 G HN -0.190 nan 8.290 nan 0.000 0.480 369 P HA 0.385 nan 4.420 nan 0.000 0.272 369 P C -0.042 177.287 177.300 0.047 0.000 1.240 369 P CA -0.578 62.459 63.100 -0.105 0.000 0.791 369 P CB 0.581 32.134 31.700 -0.246 0.000 0.978 370 L N 2.115 123.423 121.223 0.141 0.000 2.540 370 L HA 0.057 4.397 4.340 0.000 0.000 0.276 370 L C 0.618 177.584 176.870 0.159 0.000 1.212 370 L CA 0.726 55.512 54.840 -0.091 0.000 0.893 370 L CB -0.593 41.406 42.059 -0.099 0.000 1.138 370 L HN 0.328 nan 8.230 nan 0.000 0.491 371 F N 2.938 122.805 119.950 -0.138 0.000 2.490 371 F HA 0.335 4.862 4.527 0.000 0.000 0.280 371 F C 0.564 176.257 175.800 -0.178 0.000 1.030 371 F CA 0.325 58.337 58.000 0.020 0.000 1.367 371 F CB 0.397 39.429 39.000 0.054 0.000 1.131 371 F HN 0.611 nan 8.300 nan 0.000 0.632 372 E N 1.348 121.376 120.200 -0.287 0.000 2.307 372 E HA 0.220 4.570 4.350 0.000 0.000 0.280 372 E C -1.594 174.841 176.600 -0.275 0.000 0.900 372 E CA -0.766 55.440 56.400 -0.324 0.000 0.790 372 E CB 1.484 31.056 29.700 -0.213 0.000 1.261 372 E HN -0.075 nan 8.360 nan 0.000 0.405 373 K N 2.745 123.012 120.400 -0.222 0.000 2.249 373 K HA 0.156 4.476 4.320 0.000 0.000 0.280 373 K C -0.923 175.617 176.600 -0.100 0.000 1.033 373 K CA -0.234 55.957 56.287 -0.160 0.000 0.946 373 K CB 1.040 33.468 32.500 -0.121 0.000 1.005 373 K HN 0.366 nan 8.250 nan 0.000 0.469 374 D N 4.228 124.590 120.400 -0.062 0.000 2.472 374 D HA 0.154 4.794 4.640 0.000 0.000 0.234 374 D C -0.075 176.224 176.300 -0.002 0.000 1.088 374 D CA -0.188 53.801 54.000 -0.018 0.000 0.882 374 D CB 0.799 41.603 40.800 0.007 0.000 1.037 374 D HN 0.552 nan 8.370 nan 0.000 0.520 375 K N 1.710 122.109 120.400 -0.002 0.000 2.283 375 K HA -0.062 4.258 4.320 0.000 0.000 0.202 375 K C 1.549 178.161 176.600 0.019 0.000 1.048 375 K CA 0.631 56.922 56.287 0.007 0.000 0.948 375 K CB 0.297 32.800 32.500 0.004 0.000 0.742 375 K HN 0.369 nan 8.250 nan 0.000 0.458 376 A N 1.181 124.016 122.820 0.025 0.000 1.970 376 A HA -0.095 4.225 4.320 0.000 0.000 0.216 376 A C 0.549 178.155 177.584 0.036 0.000 1.170 376 A CA 1.009 53.065 52.037 0.031 0.000 0.645 376 A CB 0.171 19.193 19.000 0.036 0.000 0.816 376 A HN 0.185 nan 8.150 nan 0.000 0.447 377 D N -1.810 118.614 120.400 0.041 0.000 2.375 377 D HA 0.380 5.020 4.640 0.000 0.000 0.241 377 D C 0.218 176.554 176.300 0.060 0.000 1.361 377 D CA -0.164 53.867 54.000 0.052 0.000 0.995 377 D CB 1.066 41.901 40.800 0.059 0.000 1.312 377 D HN -0.066 nan 8.370 nan 0.000 0.576 378 S N 0.927 116.663 115.700 0.060 0.000 2.474 378 S HA -0.109 4.361 4.470 0.000 0.000 0.235 378 S C 1.907 176.579 174.600 0.120 0.000 0.997 378 S CA 1.394 59.635 58.200 0.069 0.000 0.949 378 S CB -0.077 63.158 63.200 0.059 0.000 0.766 378 S HN 0.740 nan 8.310 nan 0.000 0.517 379 T N -0.327 114.306 114.554 0.132 0.000 3.113 379 T HA -0.004 4.346 4.350 0.000 0.000 0.263 379 T C 0.454 175.285 174.700 0.217 0.000 1.143 379 T CA 0.770 62.983 62.100 0.187 0.000 1.090 379 T CB -0.212 68.743 68.868 0.146 0.000 0.922 379 T HN 0.164 nan 8.240 nan 0.000 0.521 380 D N 0.941 121.442 120.400 0.168 0.000 2.363 380 D HA 0.179 4.819 4.640 0.000 0.000 0.214 380 D C 0.048 176.421 176.300 0.122 0.000 1.093 380 D CA -0.284 53.816 54.000 0.167 0.000 0.837 380 D CB -0.287 40.583 40.800 0.117 0.000 0.948 380 D HN 0.289 nan 8.370 nan 0.000 0.507 381 N N 0.834 119.592 118.700 0.097 0.000 2.395 381 N HA 0.065 4.805 4.740 0.000 0.000 0.246 381 N C 0.189 175.543 175.510 -0.260 0.000 1.246 381 N CA 0.345 53.340 53.050 -0.092 0.000 0.879 381 N CB 0.926 39.322 38.487 -0.151 0.000 1.098 381 N HN 0.127 nan 8.380 nan 0.000 0.444 382 I N 1.880 122.099 120.570 -0.585 0.000 2.437 382 I HA 0.291 4.461 4.170 0.000 0.000 0.298 382 I C -0.609 174.929 176.117 -0.964 0.000 0.984 382 I CA -0.646 60.025 61.300 -1.047 0.000 1.214 382 I CB 0.737 38.274 38.000 -0.772 0.000 1.365 382 I HN 0.315 nan 8.210 nan 0.000 0.469 383 Y N 4.191 124.126 120.300 -0.609 0.000 2.499 383 Y HA 0.455 5.005 4.550 0.000 0.000 0.347 383 Y C -0.212 175.766 175.900 0.129 0.000 0.987 383 Y CA -0.839 57.222 58.100 -0.065 0.000 1.044 383 Y CB 1.614 40.101 38.460 0.045 0.000 1.245 383 Y HN 0.442 nan 8.280 nan 0.000 0.461 384 Y N -0.492 120.045 120.300 0.395 0.000 2.618 384 Y HA 0.737 5.287 4.550 0.000 0.000 0.326 384 Y C -1.459 174.767 175.900 0.543 0.000 1.168 384 Y CA -2.077 56.307 58.100 0.472 0.000 1.269 384 Y CB 1.223 40.084 38.460 0.669 0.000 1.388 384 Y HN 0.531 nan 8.280 nan 0.000 0.528 385 Y N 1.906 122.578 120.300 0.620 0.000 2.347 385 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 385 Y C -2.697 173.344 175.900 0.236 0.000 1.152 385 Y CA -3.075 55.230 58.100 0.341 0.000 1.321 385 Y CB 1.441 40.066 38.460 0.274 0.000 1.137 385 Y HN 0.371 nan 8.280 nan 0.000 0.486 386 P HA -0.194 nan 4.420 nan 0.000 0.216 386 P C 1.333 178.057 177.300 -0.960 0.000 1.150 386 P CA 1.763 64.471 63.100 -0.653 0.000 0.843 386 P CB 0.353 31.866 31.700 -0.312 0.000 0.787 387 K N -0.251 119.215 120.400 -1.556 0.000 2.360 387 K HA -0.075 4.245 4.320 0.000 0.000 0.201 387 K C 2.101 178.102 176.600 -0.998 0.000 1.046 387 K CA 1.294 56.435 56.287 -1.910 0.000 0.945 387 K CB -0.904 30.631 32.500 -1.609 0.000 0.750 387 K HN 0.077 nan 8.250 nan 0.000 0.464 388 G N 1.364 109.772 108.800 -0.654 0.000 2.450 388 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 388 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 388 G C 1.398 175.956 174.900 -0.570 0.000 1.130 388 G CA 0.692 45.743 45.100 -0.082 0.000 0.760 388 G HN 0.392 nan 8.290 nan 0.000 0.557 389 I N -1.100 119.015 120.570 -0.758 0.000 2.394 389 I HA -0.076 4.094 4.170 0.000 0.000 0.251 389 I C 2.354 178.284 176.117 -0.312 0.000 1.136 389 I CA 0.867 61.740 61.300 -0.712 0.000 1.425 389 I CB -0.013 37.772 38.000 -0.358 0.000 1.079 389 I HN 0.287 nan 8.210 nan 0.000 0.425 390 Y N 1.079 121.155 120.300 -0.373 0.000 2.145 390 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 390 Y C 2.670 178.374 175.900 -0.327 0.000 1.145 390 Y CA 1.963 59.922 58.100 -0.236 0.000 1.148 390 Y CB -0.500 37.860 38.460 -0.166 0.000 0.981 390 Y HN 0.121 nan 8.280 nan 0.000 0.507 391 S N -0.598 114.952 115.700 -0.250 0.000 2.368 391 S HA -0.194 4.276 4.470 0.000 0.000 0.225 391 S C 2.162 176.276 174.600 -0.809 0.000 1.030 391 S CA 1.453 59.220 58.200 -0.722 0.000 0.999 391 S CB -0.767 61.577 63.200 -1.427 0.000 0.844 391 S HN 0.327 nan 8.310 nan 0.000 0.459 392 V N 2.255 121.877 119.914 -0.486 0.000 2.295 392 V HA -0.183 3.937 4.120 0.000 0.000 0.246 392 V C 2.401 178.590 176.094 0.157 0.000 1.049 392 V CA 1.462 63.750 62.300 -0.019 0.000 1.024 392 V CB -0.563 31.299 31.823 0.064 0.000 0.648 392 V HN 0.445 nan 8.190 nan 0.000 0.447 393 M N -0.196 119.381 119.600 -0.039 0.000 2.117 393 M HA -0.161 4.320 4.480 0.000 0.000 0.262 393 M C 2.084 178.402 176.300 0.030 0.000 1.065 393 M CA 2.013 57.315 55.300 0.004 0.000 1.114 393 M CB -1.482 31.067 32.600 -0.085 0.000 1.361 393 M HN 0.478 nan 8.290 nan 0.000 0.408 394 D N -0.459 119.873 120.400 -0.113 0.000 2.123 394 D HA -0.238 4.402 4.640 0.000 0.000 0.196 394 D C 1.994 178.323 176.300 0.048 0.000 0.992 394 D CA 1.320 55.263 54.000 -0.095 0.000 0.833 394 D CB -0.192 40.501 40.800 -0.178 0.000 0.954 394 D HN 0.344 nan 8.370 nan 0.000 0.455 395 Y N -0.409 119.868 120.300 -0.038 0.000 2.181 395 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 395 Y C 1.845 177.783 175.900 0.064 0.000 1.146 395 Y CA 1.486 59.614 58.100 0.045 0.000 1.164 395 Y CB -0.570 37.999 38.460 0.182 0.000 0.982 395 Y HN -0.016 nan 8.280 nan 0.000 0.515 396 F N 0.725 120.766 119.950 0.152 0.000 2.095 396 F HA -0.202 4.325 4.527 0.000 0.000 0.298 396 F C 2.595 178.423 175.800 0.045 0.000 1.104 396 F CA 2.202 60.305 58.000 0.172 0.000 1.232 396 F CB -0.640 38.505 39.000 0.243 0.000 0.987 396 F HN -0.021 nan 8.300 nan 0.000 0.475 397 K N 0.165 120.673 120.400 0.179 0.000 2.032 397 K HA -0.215 4.105 4.320 0.000 0.000 0.209 397 K C 1.853 178.429 176.600 -0.039 0.000 1.048 397 K CA 1.953 58.288 56.287 0.081 0.000 0.927 397 K CB -0.144 32.384 32.500 0.047 0.000 0.712 397 K HN 0.136 nan 8.250 nan 0.000 0.441 398 N N 0.533 119.162 118.700 -0.118 0.000 2.250 398 N HA -0.115 4.625 4.740 0.000 0.000 0.181 398 N C 1.581 176.859 175.510 -0.388 0.000 1.017 398 N CA 1.143 54.076 53.050 -0.196 0.000 0.866 398 N CB -0.038 38.362 38.487 -0.144 0.000 0.985 398 N HN 0.182 nan 8.380 nan 0.000 0.429 399 K N -0.442 119.573 120.400 -0.641 0.000 2.242 399 K HA 0.089 4.409 4.320 0.000 0.000 0.200 399 K C -0.058 175.941 176.600 -1.000 0.000 1.050 399 K CA 0.737 56.432 56.287 -0.987 0.000 0.981 399 K CB 0.141 31.620 32.500 -1.703 0.000 0.795 399 K HN 0.049 nan 8.250 nan 0.000 0.477 400 Y N -0.069 120.005 120.300 -0.377 0.000 2.736 400 Y HA 0.255 4.805 4.550 0.000 0.000 0.293 400 Y C -1.086 174.894 175.900 0.132 0.000 1.062 400 Y CA -1.303 56.717 58.100 -0.132 0.000 1.247 400 Y CB -0.378 38.030 38.460 -0.087 0.000 1.200 400 Y HN 0.009 nan 8.280 nan 0.000 0.552 401 Y N -0.822 119.563 120.300 0.142 0.000 3.305 401 Y HA -0.332 4.218 4.550 0.000 0.000 0.209 401 Y C 0.742 176.743 175.900 0.168 0.000 1.354 401 Y CA 0.324 58.510 58.100 0.144 0.000 1.392 401 Y CB -2.198 36.365 38.460 0.172 0.000 1.446 401 Y HN 0.506 nan 8.280 nan 0.000 0.553 402 N N -0.687 118.141 118.700 0.213 0.000 2.669 402 N HA -0.141 4.599 4.740 0.000 0.000 0.266 402 N C -2.399 173.257 175.510 0.245 0.000 1.024 402 N CA 0.773 53.938 53.050 0.191 0.000 0.766 402 N CB 0.219 38.793 38.487 0.145 0.000 0.898 402 N HN 0.465 nan 8.380 nan 0.000 0.548 403 P HA 0.167 nan 4.420 nan 0.000 0.276 403 P C -0.084 177.374 177.300 0.262 0.000 1.252 403 P CA -0.738 62.575 63.100 0.355 0.000 0.802 403 P CB 0.724 32.665 31.700 0.402 0.000 1.035 404 L N 2.186 123.583 121.223 0.290 0.000 2.360 404 L HA 0.345 4.685 4.340 0.000 0.000 0.276 404 L C -0.461 176.555 176.870 0.242 0.000 1.121 404 L CA 0.088 55.060 54.840 0.220 0.000 0.845 404 L CB -0.641 41.590 42.059 0.286 0.000 1.143 404 L HN 0.221 nan 8.230 nan 0.000 0.452 405 I N 5.252 125.843 120.570 0.034 0.000 2.608 405 I HA 0.353 4.523 4.170 0.000 0.000 0.295 405 I C -1.298 174.651 176.117 -0.281 0.000 1.049 405 I CA -0.599 60.718 61.300 0.027 0.000 1.063 405 I CB 1.858 39.851 38.000 -0.011 0.000 1.248 405 I HN 0.468 nan 8.210 nan 0.000 0.424 406 Y N 4.185 124.522 120.300 0.062 0.000 2.376 406 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 406 Y C -0.126 175.724 175.900 -0.083 0.000 0.965 406 Y CA -0.954 57.079 58.100 -0.111 0.000 1.078 406 Y CB 1.915 40.232 38.460 -0.237 0.000 1.193 406 Y HN 0.109 nan 8.280 nan 0.000 0.452 407 V N 3.433 123.353 119.914 0.009 0.000 2.415 407 V HA 0.030 4.150 4.120 0.000 0.000 0.267 407 V C 0.751 176.773 176.094 -0.119 0.000 1.042 407 V CA 0.454 62.751 62.300 -0.006 0.000 1.000 407 V CB 0.276 32.167 31.823 0.113 0.000 1.015 407 V HN 1.050 nan 8.190 nan 0.000 0.478 408 T N 1.232 115.733 114.554 -0.088 0.000 3.060 408 T HA 0.293 4.643 4.350 0.000 0.000 0.249 408 T C 0.336 174.984 174.700 -0.087 0.000 1.079 408 T CA -0.001 62.035 62.100 -0.107 0.000 1.013 408 T CB 0.214 69.071 68.868 -0.018 0.000 0.975 408 T HN 0.679 nan 8.240 nan 0.000 0.518 409 E N 0.819 120.940 120.200 -0.133 0.000 2.363 409 E HA 0.458 4.808 4.350 0.000 0.000 0.281 409 E C -1.498 174.883 176.600 -0.365 0.000 0.953 409 E CA -0.819 55.506 56.400 -0.126 0.000 0.778 409 E CB 1.916 31.584 29.700 -0.054 0.000 1.220 409 E HN 0.201 nan 8.360 nan 0.000 0.431 410 N N 1.451 119.947 118.700 -0.340 0.000 2.666 410 N HA 0.483 5.223 4.740 0.000 0.000 0.260 410 N C -1.386 174.136 175.510 0.021 0.000 1.077 410 N CA -0.167 52.671 53.050 -0.353 0.000 1.026 410 N CB 1.965 40.400 38.487 -0.086 0.000 1.653 410 N HN 0.672 nan 8.380 nan 0.000 0.533 411 G N 1.844 110.758 108.800 0.190 0.000 2.342 411 G HA2 0.475 4.435 3.960 0.000 0.000 0.297 411 G HA3 0.475 4.435 3.960 0.000 0.000 0.297 411 G C -2.084 172.853 174.900 0.060 0.000 1.313 411 G CA -0.589 44.686 45.100 0.292 0.000 0.830 411 G HN 0.564 nan 8.290 nan 0.000 0.506 412 I N 0.079 120.605 120.570 -0.072 0.000 2.913 412 I HA 0.641 4.811 4.170 0.000 0.000 0.302 412 I C 0.100 175.746 176.117 -0.785 0.000 1.246 412 I CA -0.754 60.211 61.300 -0.558 0.000 1.010 412 I CB 2.274 39.723 38.000 -0.918 0.000 1.259 412 I HN 0.920 nan 8.210 nan 0.000 0.434 413 S N 3.366 118.269 115.700 -1.329 0.000 2.672 413 S HA 0.801 5.271 4.470 0.000 0.000 0.276 413 S C -0.321 173.895 174.600 -0.641 0.000 1.207 413 S CA -0.138 57.279 58.200 -1.306 0.000 1.002 413 S CB 1.617 63.972 63.200 -1.407 0.000 0.998 413 S HN 0.729 nan 8.310 nan 0.000 0.542 414 T N -1.443 112.857 114.554 -0.424 0.000 2.907 414 T HA 0.689 5.039 4.350 0.000 0.000 0.292 414 T C -3.331 171.270 174.700 -0.164 0.000 1.043 414 T CA -2.255 59.705 62.100 -0.233 0.000 1.003 414 T CB 1.125 69.912 68.868 -0.135 0.000 1.084 414 T HN 0.421 nan 8.240 nan 0.000 0.483 415 P HA 0.235 nan 4.420 nan 0.000 0.271 415 P C 1.149 178.452 177.300 0.004 0.000 1.216 415 P CA -0.151 62.914 63.100 -0.058 0.000 0.776 415 P CB 0.285 31.960 31.700 -0.040 0.000 0.881 416 G N 1.684 110.507 108.800 0.038 0.000 2.534 416 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 416 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 416 G C 0.845 175.803 174.900 0.096 0.000 1.128 416 G CA 0.294 45.459 45.100 0.107 0.000 0.784 416 G HN 0.387 nan 8.290 nan 0.000 0.542 417 D N 0.561 120.995 120.400 0.056 0.000 2.317 417 D HA 0.027 4.667 4.640 0.000 0.000 0.211 417 D C 1.110 177.439 176.300 0.048 0.000 0.966 417 D CA 0.258 54.288 54.000 0.050 0.000 0.876 417 D CB 0.201 41.019 40.800 0.030 0.000 0.927 417 D HN 0.440 nan 8.370 nan 0.000 0.519 418 E N 1.265 121.493 120.200 0.046 0.000 2.408 418 E HA 0.058 4.408 4.350 0.000 0.000 0.259 418 E C 0.460 177.093 176.600 0.054 0.000 1.110 418 E CA -0.339 56.084 56.400 0.037 0.000 0.929 418 E CB 0.498 30.213 29.700 0.026 0.000 0.971 418 E HN 0.202 nan 8.360 nan 0.000 0.438 419 N N 0.811 119.528 118.700 0.028 0.000 2.405 419 N HA 0.045 4.785 4.740 0.000 0.000 0.269 419 N C 0.655 176.156 175.510 -0.015 0.000 1.249 419 N CA -0.453 52.610 53.050 0.023 0.000 0.974 419 N CB 0.566 39.054 38.487 0.002 0.000 1.204 419 N HN 0.404 nan 8.380 nan 0.000 0.565 420 R N -0.301 120.160 120.500 -0.066 0.000 2.096 420 R HA -0.174 4.166 4.340 0.000 0.000 0.240 420 R C 0.954 177.064 176.300 -0.316 0.000 1.139 420 R CA 1.711 57.634 56.100 -0.296 0.000 0.952 420 R CB -0.354 29.755 30.300 -0.319 0.000 0.854 420 R HN 0.582 nan 8.270 nan 0.000 0.436 421 N N 0.645 119.235 118.700 -0.183 0.000 2.069 421 N HA -0.186 4.554 4.740 0.000 0.000 0.191 421 N C 1.780 177.223 175.510 -0.111 0.000 1.031 421 N CA 1.638 54.602 53.050 -0.142 0.000 0.852 421 N CB -0.315 38.124 38.487 -0.081 0.000 1.018 421 N HN 0.411 nan 8.380 nan 0.000 0.423 422 Q N 0.048 119.805 119.800 -0.072 0.000 2.084 422 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 422 Q C 2.068 178.033 176.000 -0.058 0.000 0.978 422 Q CA 1.419 57.199 55.803 -0.039 0.000 0.844 422 Q CB -0.083 28.648 28.738 -0.012 0.000 0.898 422 Q HN 0.275 nan 8.270 nan 0.000 0.426 423 S N 0.273 115.932 115.700 -0.068 0.000 2.382 423 S HA -0.092 4.378 4.470 0.000 0.000 0.228 423 S C 1.824 176.372 174.600 -0.088 0.000 1.027 423 S CA 0.982 59.163 58.200 -0.033 0.000 0.991 423 S CB -0.033 63.224 63.200 0.096 0.000 0.823 423 S HN 0.317 nan 8.310 nan 0.000 0.469 424 M N 0.679 120.161 119.600 -0.197 0.000 2.319 424 M HA 0.143 4.623 4.480 0.000 0.000 0.265 424 M C 0.568 176.750 176.300 -0.196 0.000 1.068 424 M CA 0.887 56.069 55.300 -0.196 0.000 1.118 424 M CB -0.993 31.463 32.600 -0.240 0.000 1.395 424 M HN 0.221 nan 8.290 nan 0.000 0.435 425 L N 2.791 123.897 121.223 -0.195 0.000 2.536 425 L HA 0.058 4.398 4.340 0.000 0.000 0.242 425 L C 0.091 176.753 176.870 -0.347 0.000 1.280 425 L CA -0.464 54.181 54.840 -0.325 0.000 1.221 425 L CB -0.538 41.461 42.059 -0.099 0.000 1.449 425 L HN 0.181 nan 8.230 nan 0.000 0.405 426 D N -0.729 119.457 120.400 -0.357 0.000 3.110 426 D HA -0.042 4.598 4.640 0.000 0.000 0.254 426 D C 0.826 177.022 176.300 -0.174 0.000 1.283 426 D CA -0.485 53.403 54.000 -0.186 0.000 0.944 426 D CB 0.159 40.893 40.800 -0.110 0.000 1.066 426 D HN 0.256 nan 8.370 nan 0.000 0.496 427 Y N 0.790 121.092 120.300 0.003 0.000 2.333 427 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 427 Y C 2.803 178.709 175.900 0.010 0.000 1.144 427 Y CA 1.517 59.616 58.100 -0.001 0.000 1.228 427 Y CB -0.719 37.748 38.460 0.013 0.000 0.985 427 Y HN 0.296 nan 8.280 nan 0.000 0.542 428 T N -1.593 113.059 114.554 0.164 0.000 2.881 428 T HA -0.230 4.120 4.350 0.000 0.000 0.270 428 T C 1.917 176.674 174.700 0.095 0.000 1.068 428 T CA 1.408 63.597 62.100 0.148 0.000 1.131 428 T CB -0.256 68.677 68.868 0.109 0.000 0.871 428 T HN 0.358 nan 8.240 nan 0.000 0.479 429 R N 0.661 121.171 120.500 0.016 0.000 2.093 429 R HA 0.206 4.546 4.340 0.000 0.000 0.224 429 R C 2.449 178.721 176.300 -0.047 0.000 1.101 429 R CA 0.769 56.862 56.100 -0.011 0.000 0.979 429 R CB -0.357 29.921 30.300 -0.036 0.000 0.877 429 R HN 0.439 nan 8.270 nan 0.000 0.441 430 I N 1.276 121.770 120.570 -0.128 0.000 2.208 430 I HA -0.294 3.876 4.170 0.000 0.000 0.245 430 I C 1.524 177.379 176.117 -0.437 0.000 1.097 430 I CA 1.377 62.417 61.300 -0.435 0.000 1.363 430 I CB -0.355 37.398 38.000 -0.412 0.000 1.051 430 I HN 0.211 nan 8.210 nan 0.000 0.413 431 D N 0.057 120.368 120.400 -0.149 0.000 2.097 431 D HA -0.234 4.406 4.640 0.000 0.000 0.195 431 D C 1.936 178.088 176.300 -0.247 0.000 0.989 431 D CA 1.386 55.313 54.000 -0.122 0.000 0.827 431 D CB -0.424 40.506 40.800 0.217 0.000 0.966 431 D HN 0.360 nan 8.370 nan 0.000 0.456 432 Y N 1.252 121.443 120.300 -0.182 0.000 2.145 432 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 432 Y C 2.209 178.069 175.900 -0.066 0.000 1.145 432 Y CA 1.398 59.362 58.100 -0.226 0.000 1.148 432 Y CB -0.325 37.952 38.460 -0.306 0.000 0.981 432 Y HN -0.089 nan 8.280 nan 0.000 0.507 433 L N -0.338 120.906 121.223 0.035 0.000 2.017 433 L HA -0.252 4.088 4.340 0.000 0.000 0.208 433 L C 2.898 179.705 176.870 -0.104 0.000 1.073 433 L CA 1.444 56.302 54.840 0.031 0.000 0.745 433 L CB -1.120 40.981 42.059 0.071 0.000 0.894 433 L HN 0.565 nan 8.230 nan 0.000 0.432 434 c N -1.342 117.056 118.600 -0.337 0.000 2.440 434 c HA -0.071 4.499 4.570 0.000 0.000 0.278 434 c C 3.195 177.189 174.090 -0.161 0.000 1.295 434 c CA 0.317 56.515 56.329 -0.218 0.000 1.738 434 c CB -1.217 41.093 42.510 -0.333 0.000 1.987 434 c HN 0.613 nan 8.230 nan 0.000 0.492 435 S N 0.740 116.249 115.700 -0.319 0.000 2.383 435 S HA -0.213 4.257 4.470 0.000 0.000 0.227 435 S C 1.549 176.029 174.600 -0.200 0.000 1.026 435 S CA 1.752 59.744 58.200 -0.348 0.000 0.981 435 S CB -1.071 61.646 63.200 -0.805 0.000 0.818 435 S HN 0.795 nan 8.310 nan 0.000 0.472 436 H N 1.300 120.270 119.070 -0.166 0.000 2.363 436 H HA 0.279 4.835 4.556 0.000 0.000 0.301 436 H C 2.000 177.347 175.328 0.033 0.000 1.074 436 H CA 1.458 57.480 56.048 -0.044 0.000 1.354 436 H CB -0.307 29.384 29.762 -0.119 0.000 1.397 436 H HN 0.253 nan 8.280 nan 0.000 0.516 437 L N -0.718 120.538 121.223 0.056 0.000 2.141 437 L HA -0.200 4.140 4.340 0.000 0.000 0.209 437 L C 2.590 179.572 176.870 0.187 0.000 1.094 437 L CA 0.725 55.608 54.840 0.072 0.000 0.763 437 L CB -0.310 41.711 42.059 -0.064 0.000 0.908 437 L HN 0.460 nan 8.230 nan 0.000 0.437 438 c N -0.175 118.467 118.600 0.070 0.000 2.413 438 c HA -0.224 4.346 4.570 0.000 0.000 0.276 438 c C 2.718 176.747 174.090 -0.102 0.000 1.236 438 c CA 0.697 57.000 56.329 -0.044 0.000 1.735 438 c CB -0.831 41.582 42.510 -0.163 0.000 2.031 438 c HN 0.468 nan 8.230 nan 0.000 0.474 439 F N 0.368 120.309 119.950 -0.016 0.000 2.216 439 F HA -0.020 4.507 4.527 0.000 0.000 0.300 439 F C 2.034 177.877 175.800 0.072 0.000 1.085 439 F CA 1.433 59.443 58.000 0.017 0.000 1.326 439 F CB -0.736 38.224 39.000 -0.066 0.000 1.027 439 F HN 0.185 nan 8.300 nan 0.000 0.497 440 L N 0.449 121.813 121.223 0.235 0.000 2.056 440 L HA -0.207 4.133 4.340 0.000 0.000 0.207 440 L C 2.139 179.068 176.870 0.099 0.000 1.078 440 L CA 1.762 56.725 54.840 0.206 0.000 0.749 440 L CB -1.101 41.136 42.059 0.296 0.000 0.901 440 L HN 0.089 nan 8.230 nan 0.000 0.433 441 N N -0.103 118.564 118.700 -0.055 0.000 2.104 441 N HA -0.281 4.459 4.740 0.000 0.000 0.190 441 N C 1.973 177.351 175.510 -0.221 0.000 1.024 441 N CA 1.883 54.643 53.050 -0.483 0.000 0.853 441 N CB -0.216 37.781 38.487 -0.817 0.000 1.008 441 N HN 0.379 nan 8.380 nan 0.000 0.424 442 K N -0.307 120.047 120.400 -0.077 0.000 2.057 442 K HA -0.076 4.244 4.320 0.000 0.000 0.207 442 K C 1.803 178.471 176.600 0.114 0.000 1.049 442 K CA 1.072 57.382 56.287 0.039 0.000 0.931 442 K CB -0.323 32.230 32.500 0.088 0.000 0.714 442 K HN 0.121 nan 8.250 nan 0.000 0.440 443 V N 1.140 121.082 119.914 0.046 0.000 2.548 443 V HA -0.148 3.972 4.120 0.000 0.000 0.249 443 V C 1.951 177.935 176.094 -0.183 0.000 1.055 443 V CA 1.230 63.328 62.300 -0.336 0.000 1.065 443 V CB -0.159 31.294 31.823 -0.616 0.000 0.681 443 V HN 0.310 nan 8.190 nan 0.000 0.462 444 I N -0.376 120.142 120.570 -0.087 0.000 2.202 444 I HA -0.235 3.935 4.170 0.000 0.000 0.242 444 I C 2.540 178.624 176.117 -0.055 0.000 1.091 444 I CA 1.736 63.007 61.300 -0.048 0.000 1.368 444 I CB -0.370 37.620 38.000 -0.017 0.000 1.058 444 I HN 0.228 nan 8.210 nan 0.000 0.410 445 K N 0.428 120.784 120.400 -0.073 0.000 2.103 445 K HA -0.131 4.189 4.320 0.000 0.000 0.204 445 K C 1.954 178.542 176.600 -0.021 0.000 1.052 445 K CA 1.263 57.518 56.287 -0.053 0.000 0.945 445 K CB -0.019 32.436 32.500 -0.076 0.000 0.722 445 K HN 0.376 nan 8.250 nan 0.000 0.443 446 E N 0.061 120.260 120.200 -0.001 0.000 2.190 446 E HA -0.028 4.322 4.350 0.000 0.000 0.191 446 E C 1.387 177.990 176.600 0.005 0.000 0.978 446 E CA 0.606 57.026 56.400 0.035 0.000 0.839 446 E CB 0.404 30.188 29.700 0.140 0.000 0.787 446 E HN 0.031 nan 8.360 nan 0.000 0.473 447 K N 0.356 120.721 120.400 -0.058 0.000 2.373 447 K HA 0.036 4.356 4.320 0.000 0.000 0.200 447 K C -0.215 176.359 176.600 -0.043 0.000 1.054 447 K CA 0.145 56.391 56.287 -0.069 0.000 1.065 447 K CB 0.777 33.177 32.500 -0.166 0.000 0.886 447 K HN -0.061 nan 8.250 nan 0.000 0.546 448 D N 1.271 121.651 120.400 -0.033 0.000 2.800 448 D HA -0.132 4.508 4.640 0.000 0.000 0.232 448 D C -0.322 175.980 176.300 0.003 0.000 1.137 448 D CA 0.566 54.562 54.000 -0.006 0.000 0.718 448 D CB -1.390 39.415 40.800 0.008 0.000 1.084 448 D HN 0.094 nan 8.370 nan 0.000 0.432 449 V N -1.467 118.438 119.914 -0.015 0.000 2.637 449 V HA 0.313 4.433 4.120 0.000 0.000 0.296 449 V C 1.030 177.146 176.094 0.036 0.000 1.046 449 V CA -0.546 61.760 62.300 0.008 0.000 1.066 449 V CB 1.550 33.362 31.823 -0.019 0.000 0.968 449 V HN 0.237 nan 8.190 nan 0.000 0.483 450 N N 3.970 122.700 118.700 0.050 0.000 3.178 450 N HA 0.190 4.930 4.740 0.000 0.000 0.300 450 N C -0.597 174.908 175.510 -0.008 0.000 1.242 450 N CA -0.069 53.006 53.050 0.042 0.000 1.192 450 N CB -0.344 38.181 38.487 0.063 0.000 1.463 450 N HN 0.688 nan 8.380 nan 0.000 0.539 451 V N 2.743 122.668 119.914 0.020 0.000 2.407 451 V HA 0.243 4.363 4.120 0.000 0.000 0.278 451 V C 1.066 177.099 176.094 -0.103 0.000 1.037 451 V CA -0.313 61.969 62.300 -0.030 0.000 0.900 451 V CB 1.540 33.450 31.823 0.147 0.000 0.983 451 V HN 0.386 nan 8.190 nan 0.000 0.459 452 K N 2.887 122.915 120.400 -0.619 0.000 2.402 452 K HA 0.455 4.775 4.320 0.000 0.000 0.204 452 K C 0.531 176.337 176.600 -1.323 0.000 1.056 452 K CA 0.180 55.992 56.287 -0.793 0.000 1.069 452 K CB 1.436 33.582 32.500 -0.591 0.000 0.888 452 K HN 0.869 nan 8.250 nan 0.000 0.546 453 G N 0.456 108.409 108.800 -1.412 0.000 2.523 453 G HA2 0.332 4.292 3.960 0.000 0.000 0.291 453 G HA3 0.332 4.292 3.960 0.000 0.000 0.291 453 G C -2.467 172.136 174.900 -0.495 0.000 1.450 453 G CA -0.596 43.760 45.100 -1.240 0.000 0.790 453 G HN 0.051 nan 8.290 nan 0.000 0.496 454 Y N 0.170 120.231 120.300 -0.399 0.000 2.401 454 Y HA 0.693 5.243 4.550 0.000 0.000 0.330 454 Y C -1.534 174.377 175.900 0.019 0.000 1.071 454 Y CA -1.036 57.044 58.100 -0.033 0.000 1.049 454 Y CB 1.634 40.246 38.460 0.254 0.000 1.239 454 Y HN 0.496 nan 8.280 nan 0.000 0.437 455 L N 6.629 127.575 121.223 -0.462 0.000 2.342 455 L HA 0.787 5.127 4.340 0.000 0.000 0.276 455 L C -0.112 176.495 176.870 -0.438 0.000 0.997 455 L CA -1.082 53.575 54.840 -0.306 0.000 0.838 455 L CB 1.650 43.556 42.059 -0.255 0.000 1.224 455 L HN 0.813 nan 8.230 nan 0.000 0.416 456 A N 3.608 126.241 122.820 -0.311 0.000 2.388 456 A HA 0.219 4.539 4.320 0.000 0.000 0.257 456 A C -0.680 176.904 177.584 0.001 0.000 1.095 456 A CA -0.341 51.564 52.037 -0.220 0.000 0.791 456 A CB 0.572 19.485 19.000 -0.146 0.000 1.029 456 A HN 0.819 nan 8.150 nan 0.000 0.489 457 W N 2.224 123.480 121.300 -0.074 0.000 2.315 457 W HA 0.520 5.181 4.660 0.000 0.000 0.316 457 W C -0.167 176.407 176.519 0.093 0.000 1.211 457 W CA -0.034 57.319 57.345 0.013 0.000 1.201 457 W CB 1.326 30.816 29.460 0.051 0.000 1.184 457 W HN 0.872 nan 8.180 nan 0.000 0.544 458 A N 5.318 127.929 122.820 -0.349 0.000 2.322 458 A HA 0.351 4.671 4.320 0.000 0.000 0.327 458 A C 0.489 177.879 177.584 -0.324 0.000 1.134 458 A CA -0.699 50.867 52.037 -0.784 0.000 0.831 458 A CB 1.581 19.792 19.000 -1.315 0.000 1.288 458 A HN 0.908 nan 8.150 nan 0.000 0.472 459 L N 0.565 121.630 121.223 -0.264 0.000 2.013 459 L HA 0.104 4.444 4.340 0.000 0.000 0.212 459 L C 0.968 177.781 176.870 -0.094 0.000 1.073 459 L CA 2.064 56.844 54.840 -0.099 0.000 0.753 459 L CB -0.137 41.895 42.059 -0.045 0.000 0.890 459 L HN 0.849 nan 8.230 nan 0.000 0.432 460 G N -1.871 106.857 108.800 -0.120 0.000 2.708 460 G HA2 0.302 4.262 3.960 0.000 0.000 0.289 460 G HA3 0.302 4.262 3.960 0.000 0.000 0.289 460 G C -1.782 173.094 174.900 -0.040 0.000 1.416 460 G CA -0.687 44.368 45.100 -0.075 0.000 0.829 460 G HN -0.023 nan 8.290 nan 0.000 0.480 461 D N 0.607 121.002 120.400 -0.008 0.000 2.443 461 D HA 0.292 4.932 4.640 0.000 0.000 0.239 461 D C 0.337 176.852 176.300 0.357 0.000 1.136 461 D CA 0.631 54.723 54.000 0.152 0.000 0.879 461 D CB 1.206 42.042 40.800 0.061 0.000 1.195 461 D HN 0.555 nan 8.370 nan 0.000 0.443 462 N N -0.257 118.709 118.700 0.443 0.000 3.243 462 N HA 0.114 4.854 4.740 0.000 0.000 0.280 462 N C -1.499 174.079 175.510 0.114 0.000 1.545 462 N CA -0.872 52.403 53.050 0.376 0.000 0.854 462 N CB 0.123 38.686 38.487 0.126 0.000 1.612 462 N HN 0.301 nan 8.380 nan 0.000 0.577 463 Y N 0.638 120.806 120.300 -0.221 0.000 2.496 463 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 463 Y C 0.031 175.639 175.900 -0.486 0.000 1.080 463 Y CA -0.204 57.442 58.100 -0.757 0.000 1.355 463 Y CB 0.469 38.544 38.460 -0.642 0.000 1.193 463 Y HN 0.670 nan 8.280 nan 0.000 0.523 464 E N 5.945 125.443 120.200 -1.170 0.000 2.200 464 E HA 0.252 4.602 4.350 0.000 0.000 0.283 464 E C -1.331 174.592 176.600 -1.128 0.000 1.015 464 E CA -0.519 55.399 56.400 -0.803 0.000 0.819 464 E CB 0.118 29.666 29.700 -0.254 0.000 1.081 464 E HN 0.485 nan 8.360 nan 0.000 0.397 465 F N 4.605 124.203 119.950 -0.587 0.000 2.623 465 F HA -0.039 4.488 4.527 0.000 0.000 0.386 465 F C 1.381 177.152 175.800 -0.049 0.000 1.068 465 F CA 1.501 59.333 58.000 -0.281 0.000 1.265 465 F CB -0.167 38.726 39.000 -0.179 0.000 1.026 465 F HN 0.806 nan 8.300 nan 0.000 0.568 466 N N -0.743 118.208 118.700 0.419 0.000 2.951 466 N HA -0.243 4.497 4.740 0.000 0.000 0.213 466 N C 0.566 176.183 175.510 0.178 0.000 0.877 466 N CA 1.389 54.656 53.050 0.362 0.000 1.042 466 N CB -0.595 38.070 38.487 0.298 0.000 1.005 466 N HN 0.446 nan 8.380 nan 0.000 0.604 467 K N 0.393 120.794 120.400 0.002 0.000 2.402 467 K HA 0.360 4.680 4.320 0.000 0.000 0.203 467 K C 1.425 177.949 176.600 -0.127 0.000 1.077 467 K CA 0.783 57.048 56.287 -0.037 0.000 1.051 467 K CB 0.659 33.135 32.500 -0.040 0.000 0.907 467 K HN 0.377 nan 8.250 nan 0.000 0.554 468 G N 1.933 110.571 108.800 -0.270 0.000 2.583 468 G HA2 -0.337 3.623 3.960 0.000 0.000 0.292 468 G HA3 -0.337 3.623 3.960 0.000 0.000 0.292 468 G C 0.223 174.690 174.900 -0.721 0.000 1.203 468 G CA 0.293 45.221 45.100 -0.287 0.000 0.987 468 G HN 0.205 nan 8.290 nan 0.000 0.554 469 F N 2.011 121.890 119.950 -0.119 0.000 2.647 469 F HA 0.329 4.856 4.527 0.000 0.000 0.300 469 F C 2.454 178.220 175.800 -0.057 0.000 1.106 469 F CA 0.907 58.779 58.000 -0.213 0.000 1.313 469 F CB 0.592 39.253 39.000 -0.565 0.000 1.007 469 F HN 0.560 nan 8.300 nan 0.000 0.536 470 T N -2.206 112.371 114.554 0.039 0.000 3.113 470 T HA 0.177 4.527 4.350 0.000 0.000 0.256 470 T C 0.532 175.250 174.700 0.031 0.000 1.131 470 T CA 0.634 62.766 62.100 0.053 0.000 1.074 470 T CB -0.714 68.174 68.868 0.034 0.000 0.944 470 T HN 0.036 nan 8.240 nan 0.000 0.516 471 V N -2.339 117.584 119.914 0.016 0.000 3.078 471 V HA 0.770 4.890 4.120 0.000 0.000 0.311 471 V C -1.192 174.927 176.094 0.042 0.000 1.138 471 V CA -1.797 60.486 62.300 -0.029 0.000 1.007 471 V CB 2.174 33.925 31.823 -0.121 0.000 1.045 471 V HN 0.143 nan 8.190 nan 0.000 0.432 472 R N 1.486 121.972 120.500 -0.023 0.000 2.599 472 R HA 0.631 4.971 4.340 0.000 0.000 0.295 472 R C -1.076 175.182 176.300 -0.070 0.000 0.963 472 R CA -0.427 55.713 56.100 0.067 0.000 0.883 472 R CB 2.132 32.483 30.300 0.086 0.000 1.171 472 R HN 0.822 nan 8.270 nan 0.000 0.450 473 F N -0.122 119.855 119.950 0.045 0.000 2.706 473 F HA 0.261 4.788 4.527 0.000 0.000 0.313 473 F C 1.423 177.203 175.800 -0.032 0.000 1.096 473 F CA -0.355 57.669 58.000 0.039 0.000 1.219 473 F CB 1.152 40.272 39.000 0.201 0.000 1.051 473 F HN 0.654 nan 8.300 nan 0.000 0.568 474 G N 0.226 109.092 108.800 0.110 0.000 2.527 474 G HA2 0.298 4.258 3.960 0.000 0.000 0.248 474 G HA3 0.298 4.258 3.960 0.000 0.000 0.248 474 G C 0.473 175.387 174.900 0.023 0.000 1.231 474 G CA -0.291 44.819 45.100 0.017 0.000 0.838 474 G HN 0.110 nan 8.290 nan 0.000 0.570 475 L N 0.811 122.039 121.223 0.008 0.000 2.509 475 L HA 0.184 4.524 4.340 0.000 0.000 0.222 475 L C 1.631 178.523 176.870 0.037 0.000 1.123 475 L CA 0.743 55.605 54.840 0.038 0.000 0.856 475 L CB -0.155 41.940 42.059 0.060 0.000 0.985 475 L HN 0.570 nan 8.230 nan 0.000 0.456 476 S N -2.300 113.408 115.700 0.013 0.000 2.526 476 S HA 0.483 4.953 4.470 0.000 0.000 0.293 476 S C -0.932 173.673 174.600 0.009 0.000 1.092 476 S CA -0.709 57.497 58.200 0.010 0.000 0.980 476 S CB 1.373 64.559 63.200 -0.023 0.000 1.048 476 S HN 0.061 nan 8.310 nan 0.000 0.483 477 Y N 2.710 122.943 120.300 -0.113 0.000 2.304 477 Y HA 0.679 5.229 4.550 0.000 0.000 0.328 477 Y C -0.704 175.050 175.900 -0.243 0.000 1.123 477 Y CA -0.722 57.283 58.100 -0.159 0.000 1.218 477 Y CB 0.649 39.022 38.460 -0.144 0.000 1.207 477 Y HN 0.699 nan 8.280 nan 0.000 0.495 478 I N 5.678 125.636 120.570 -1.020 0.000 2.466 478 I HA 0.171 4.341 4.170 0.000 0.000 0.289 478 I C -1.075 174.127 176.117 -1.526 0.000 1.026 478 I CA -0.988 59.691 61.300 -1.035 0.000 1.078 478 I CB 1.630 39.066 38.000 -0.940 0.000 1.249 478 I HN 0.571 nan 8.210 nan 0.000 0.429 479 D N 5.300 125.164 120.400 -0.893 0.000 2.325 479 D HA 0.078 4.718 4.640 0.000 0.000 0.251 479 D C 0.441 176.392 176.300 -0.583 0.000 1.196 479 D CA -0.053 53.585 54.000 -0.604 0.000 0.866 479 D CB 0.711 41.410 40.800 -0.169 0.000 1.101 479 D HN 0.380 nan 8.370 nan 0.000 0.476 480 W N 2.665 123.856 121.300 -0.182 0.000 2.611 480 W HA -0.017 4.643 4.660 0.000 0.000 0.251 480 W C 1.543 177.974 176.519 -0.146 0.000 1.265 480 W CA -0.476 56.744 57.345 -0.208 0.000 1.295 480 W CB 0.090 29.376 29.460 -0.289 0.000 1.129 480 W HN 0.364 nan 8.180 nan 0.000 0.630 481 N N 0.164 118.888 118.700 0.040 0.000 2.412 481 N HA -0.048 4.692 4.740 0.000 0.000 0.184 481 N C -0.080 175.428 175.510 -0.002 0.000 1.101 481 N CA 0.857 53.923 53.050 0.026 0.000 0.881 481 N CB 0.018 38.516 38.487 0.018 0.000 0.969 481 N HN 0.028 nan 8.380 nan 0.000 0.459 482 N N 0.093 118.767 118.700 -0.043 0.000 3.151 482 N HA -0.031 4.709 4.740 0.000 0.000 0.219 482 N C 0.240 175.670 175.510 -0.133 0.000 1.434 482 N CA -0.130 52.883 53.050 -0.062 0.000 0.767 482 N CB 0.223 38.671 38.487 -0.064 0.000 1.564 482 N HN -0.176 nan 8.380 nan 0.000 0.612 483 V N 0.276 120.132 119.914 -0.096 0.000 3.444 483 V HA 0.042 4.162 4.120 0.000 0.000 0.271 483 V C 1.628 177.550 176.094 -0.287 0.000 1.188 483 V CA 1.441 63.647 62.300 -0.157 0.000 1.168 483 V CB -0.972 30.876 31.823 0.041 0.000 0.810 483 V HN 0.421 nan 8.190 nan 0.000 0.500 484 T N 0.873 115.156 114.554 -0.453 0.000 2.622 484 T HA -0.117 4.233 4.350 0.000 0.000 0.266 484 T C 0.695 175.066 174.700 -0.550 0.000 1.047 484 T CA 1.884 63.452 62.100 -0.888 0.000 1.159 484 T CB -0.391 68.056 68.868 -0.701 0.000 0.863 484 T HN 0.609 nan 8.240 nan 0.000 0.422 485 D N 1.237 121.431 120.400 -0.343 0.000 2.341 485 D HA 0.389 5.029 4.640 0.000 0.000 0.245 485 D C 0.015 176.191 176.300 -0.206 0.000 1.106 485 D CA 0.041 53.897 54.000 -0.239 0.000 0.905 485 D CB 0.681 41.381 40.800 -0.166 0.000 1.202 485 D HN 0.067 nan 8.370 nan 0.000 0.426 486 R N 1.486 121.893 120.500 -0.156 0.000 2.371 486 R HA 0.324 4.664 4.340 0.000 0.000 0.312 486 R C -1.117 175.138 176.300 -0.074 0.000 0.980 486 R CA -0.600 55.427 56.100 -0.122 0.000 0.867 486 R CB 1.056 31.290 30.300 -0.111 0.000 1.163 486 R HN 0.152 nan 8.270 nan 0.000 0.492 487 D N 3.145 123.528 120.400 -0.027 0.000 2.280 487 D HA 0.187 4.827 4.640 0.000 0.000 0.236 487 D C 0.189 176.490 176.300 0.002 0.000 1.082 487 D CA -0.432 53.559 54.000 -0.014 0.000 0.834 487 D CB 1.468 42.269 40.800 0.001 0.000 1.100 487 D HN 0.266 nan 8.370 nan 0.000 0.486 488 L N 2.434 123.651 121.223 -0.011 0.000 2.559 488 L HA -0.027 4.313 4.340 0.000 0.000 0.274 488 L C 1.348 178.218 176.870 0.001 0.000 1.205 488 L CA 0.519 55.362 54.840 0.006 0.000 0.907 488 L CB 0.186 42.252 42.059 0.010 0.000 1.153 488 L HN 0.118 nan 8.230 nan 0.000 0.490 489 K N 2.763 123.170 120.400 0.013 0.000 2.318 489 K HA 0.168 4.488 4.320 0.000 0.000 0.243 489 K C 0.998 177.587 176.600 -0.019 0.000 1.047 489 K CA -0.925 55.350 56.287 -0.021 0.000 0.937 489 K CB 0.633 33.127 32.500 -0.011 0.000 1.225 489 K HN 0.348 nan 8.250 nan 0.000 0.506 490 K N 0.774 121.123 120.400 -0.086 0.000 2.103 490 K HA -0.159 4.161 4.320 0.000 0.000 0.207 490 K C 2.166 178.801 176.600 0.058 0.000 1.048 490 K CA 2.076 58.317 56.287 -0.077 0.000 0.930 490 K CB -0.512 31.796 32.500 -0.320 0.000 0.716 490 K HN 0.697 nan 8.250 nan 0.000 0.444 491 S N -0.008 115.724 115.700 0.053 0.000 2.356 491 S HA -0.101 4.369 4.470 0.000 0.000 0.223 491 S C 2.300 177.084 174.600 0.306 0.000 1.032 491 S CA 1.310 59.631 58.200 0.201 0.000 1.005 491 S CB -0.962 62.304 63.200 0.110 0.000 0.867 491 S HN 0.342 nan 8.310 nan 0.000 0.449 492 G N 1.297 110.204 108.800 0.179 0.000 2.422 492 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 492 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 492 G C 1.535 176.531 174.900 0.160 0.000 1.146 492 G CA 0.819 46.025 45.100 0.177 0.000 0.769 492 G HN 0.628 nan 8.290 nan 0.000 0.547 493 Q N -1.139 118.740 119.800 0.132 0.000 2.079 493 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 493 Q C 2.171 178.256 176.000 0.141 0.000 0.974 493 Q CA 1.385 57.249 55.803 0.102 0.000 0.840 493 Q CB -0.272 28.514 28.738 0.080 0.000 0.898 493 Q HN 0.707 nan 8.270 nan 0.000 0.430 494 W N 0.319 121.671 121.300 0.087 0.000 2.355 494 W HA -0.276 4.384 4.660 0.000 0.000 0.309 494 W C 1.944 178.579 176.519 0.194 0.000 1.206 494 W CA 1.347 58.765 57.345 0.122 0.000 1.284 494 W CB -0.574 28.952 29.460 0.110 0.000 1.145 494 W HN 0.140 nan 8.180 nan 0.000 0.502 495 Y N 1.685 121.742 120.300 -0.404 0.000 2.224 495 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 495 Y C 2.764 178.424 175.900 -0.400 0.000 1.146 495 Y CA 2.508 60.187 58.100 -0.702 0.000 1.182 495 Y CB -1.188 37.131 38.460 -0.235 0.000 0.983 495 Y HN 0.275 nan 8.280 nan 0.000 0.524 496 Q N -1.214 118.481 119.800 -0.174 0.000 2.096 496 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 496 Q C 2.545 178.413 176.000 -0.220 0.000 0.982 496 Q CA 2.053 57.743 55.803 -0.189 0.000 0.850 496 Q CB -0.355 28.332 28.738 -0.084 0.000 0.901 496 Q HN 0.415 nan 8.270 nan 0.000 0.422 497 S N -0.577 114.999 115.700 -0.206 0.000 2.387 497 S HA -0.125 4.345 4.470 0.000 0.000 0.226 497 S C 1.552 175.997 174.600 -0.258 0.000 1.026 497 S CA 0.843 58.936 58.200 -0.178 0.000 0.972 497 S CB -0.455 62.696 63.200 -0.081 0.000 0.814 497 S HN 0.557 nan 8.310 nan 0.000 0.477 498 F N 2.078 121.666 119.950 -0.603 0.000 2.126 498 F HA -0.046 4.481 4.527 0.000 0.000 0.299 498 F C 1.741 177.214 175.800 -0.544 0.000 1.096 498 F CA 1.610 59.244 58.000 -0.610 0.000 1.255 498 F CB -0.313 38.087 39.000 -0.999 0.000 0.997 498 F HN 0.224 nan 8.300 nan 0.000 0.479 499 I N -0.785 119.514 120.570 -0.452 0.000 2.286 499 I HA -0.174 3.996 4.170 0.000 0.000 0.245 499 I C 0.495 176.411 176.117 -0.335 0.000 1.104 499 I CA 1.076 62.098 61.300 -0.463 0.000 1.397 499 I CB -0.404 37.352 38.000 -0.407 0.000 1.072 499 I HN -0.018 nan 8.210 nan 0.000 0.417 500 S N 2.041 117.582 115.700 -0.264 0.000 2.158 500 S HA 0.332 4.802 4.470 0.000 0.000 0.160 500 S C -2.143 172.362 174.600 -0.159 0.000 1.693 500 S CA -1.011 57.082 58.200 -0.178 0.000 1.251 500 S CB 0.766 63.889 63.200 -0.128 0.000 1.153 500 S HN 0.100 nan 8.310 nan 0.000 0.439 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.014 63.100 -0.144 0.000 0.800 501 P CB 0.000 31.598 31.700 -0.170 0.000 0.726