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 1e6s_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 -0.045 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 3 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 4 I N 2.573 123.110 120.570 -0.056 0.000 2.331 4 I HA 0.295 4.465 4.170 0.000 0.000 0.292 4 I C 0.212 176.262 176.117 -0.112 0.000 0.998 4 I CA -0.161 61.087 61.300 -0.088 0.000 1.267 4 I CB 1.755 39.694 38.000 -0.102 0.000 1.386 4 I HN 0.248 nan 8.210 nan 0.000 0.476 5 T N 5.052 119.531 114.554 -0.126 0.000 2.797 5 T HA 0.458 4.808 4.350 0.000 0.000 0.279 5 T C -0.737 173.826 174.700 -0.229 0.000 0.991 5 T CA -0.352 61.660 62.100 -0.147 0.000 0.979 5 T CB 0.938 69.754 68.868 -0.087 0.000 0.943 5 T HN 0.523 nan 8.240 nan 0.000 0.444 6 c N 2.980 121.355 118.600 -0.375 0.000 2.563 6 c HA 0.510 5.081 4.570 0.000 0.000 0.314 6 c C 0.159 174.090 174.090 -0.264 0.000 1.199 6 c CA -1.135 54.870 56.329 -0.539 0.000 1.564 6 c CB 1.426 43.059 42.510 -1.462 0.000 2.173 6 c HN 0.856 nan 8.230 nan 0.000 0.485 7 Q N 0.904 120.684 119.800 -0.034 0.000 2.293 7 Q HA 0.219 4.559 4.340 0.000 0.000 0.251 7 Q C 0.532 176.777 176.000 0.408 0.000 0.930 7 Q CA 0.153 56.054 55.803 0.163 0.000 0.893 7 Q CB 1.269 30.128 28.738 0.201 0.000 1.215 7 Q HN 0.681 nan 8.270 nan 0.000 0.425 8 E N 0.722 121.105 120.200 0.305 0.000 2.447 8 E HA 0.107 4.457 4.350 0.000 0.000 0.204 8 E C -0.319 176.426 176.600 0.242 0.000 0.977 8 E CA 0.156 56.751 56.400 0.324 0.000 0.950 8 E CB 0.651 30.477 29.700 0.210 0.000 0.975 8 E HN 0.484 nan 8.360 nan 0.000 0.496 9 N N 0.757 119.431 118.700 -0.043 0.000 2.262 9 N HA 0.308 5.048 4.740 0.000 0.000 0.295 9 N C -0.574 174.495 175.510 -0.735 0.000 1.161 9 N CA -0.539 52.382 53.050 -0.215 0.000 0.767 9 N CB 2.075 40.516 38.487 -0.077 0.000 1.499 9 N HN -0.086 nan 8.380 nan 0.000 0.476 10 L N 1.727 122.606 121.223 -0.574 0.000 2.483 10 L HA 0.172 4.512 4.340 0.000 0.000 0.276 10 L C -1.509 175.160 176.870 -0.336 0.000 1.213 10 L CA -1.004 53.509 54.840 -0.544 0.000 0.843 10 L CB -0.229 41.737 42.059 -0.155 0.000 1.107 10 L HN 0.332 nan 8.230 nan 0.000 0.487 11 P HA 0.304 nan 4.420 nan 0.000 0.281 11 P C -1.086 175.989 177.300 -0.374 0.000 1.249 11 P CA -0.325 62.626 63.100 -0.247 0.000 0.810 11 P CB 0.665 32.305 31.700 -0.099 0.000 1.008 12 F N 0.002 119.971 119.950 0.031 0.000 2.399 12 F HA 0.359 4.886 4.527 0.000 0.000 0.328 12 F C 1.716 177.517 175.800 0.002 0.000 1.084 12 F CA -0.102 57.911 58.000 0.023 0.000 1.053 12 F CB 1.292 40.313 39.000 0.035 0.000 1.209 12 F HN 0.332 nan 8.300 nan 0.000 0.502 13 T N -4.036 110.629 114.554 0.184 0.000 3.091 13 T HA 0.066 4.416 4.350 0.000 0.000 0.277 13 T C 0.952 175.714 174.700 0.103 0.000 0.996 13 T CA 0.025 62.187 62.100 0.103 0.000 0.897 13 T CB -1.073 67.830 68.868 0.059 0.000 1.109 13 T HN 0.750 nan 8.240 nan 0.000 0.534 14 c N 0.617 119.288 118.600 0.119 0.000 2.573 14 c HA 0.579 5.149 4.570 0.000 0.000 0.273 14 c C 2.408 176.560 174.090 0.103 0.000 1.346 14 c CA -0.254 56.136 56.329 0.101 0.000 1.702 14 c CB -1.773 40.779 42.510 0.069 0.000 1.751 14 c HN 0.575 nan 8.230 nan 0.000 0.583 15 G N 0.812 109.626 108.800 0.023 0.000 2.920 15 G HA2 -0.017 3.944 3.960 0.000 0.000 0.208 15 G HA3 -0.017 3.944 3.960 0.000 0.000 0.208 15 G C 0.463 175.515 174.900 0.253 0.000 1.159 15 G CA -0.042 45.031 45.100 -0.045 0.000 0.784 15 G HN 0.549 nan 8.290 nan 0.000 0.535 16 N N 1.351 120.182 118.700 0.217 0.000 2.437 16 N HA 0.072 4.812 4.740 0.000 0.000 0.243 16 N C 1.599 177.247 175.510 0.230 0.000 1.041 16 N CA 0.185 53.356 53.050 0.202 0.000 0.940 16 N CB 1.253 39.813 38.487 0.121 0.000 1.133 16 N HN 0.050 nan 8.380 nan 0.000 0.506 17 T N -0.165 114.536 114.554 0.246 0.000 3.163 17 T HA -0.029 4.321 4.350 0.000 0.000 0.260 17 T C 0.712 175.454 174.700 0.069 0.000 1.156 17 T CA 0.552 62.756 62.100 0.172 0.000 1.072 17 T CB 0.093 69.020 68.868 0.097 0.000 0.937 17 T HN 0.264 nan 8.240 nan 0.000 0.528 18 D N 1.812 122.254 120.400 0.071 0.000 2.178 18 D HA 0.130 4.770 4.640 0.000 0.000 0.202 18 D C 2.130 178.450 176.300 0.034 0.000 0.974 18 D CA 1.257 55.279 54.000 0.037 0.000 0.841 18 D CB -0.235 40.587 40.800 0.036 0.000 0.953 18 D HN 0.636 nan 8.370 nan 0.000 0.478 19 A N -0.642 122.215 122.820 0.061 0.000 2.085 19 A HA 0.304 4.624 4.320 0.000 0.000 0.208 19 A C 0.569 178.193 177.584 0.066 0.000 1.191 19 A CA 0.027 52.094 52.037 0.051 0.000 0.799 19 A CB 0.424 19.461 19.000 0.062 0.000 0.877 19 A HN 0.184 nan 8.150 nan 0.000 0.473 20 L N 0.843 122.140 121.223 0.124 0.000 2.516 20 L HA 0.614 4.954 4.340 0.000 0.000 0.267 20 L C -1.385 175.587 176.870 0.170 0.000 0.957 20 L CA -0.366 54.584 54.840 0.183 0.000 0.860 20 L CB 1.800 44.032 42.059 0.290 0.000 1.265 20 L HN 0.467 nan 8.230 nan 0.000 0.403 21 N N 0.718 119.358 118.700 -0.100 0.000 3.277 21 N HA 0.369 5.109 4.740 0.000 0.000 0.278 21 N C 0.178 175.076 175.510 -1.020 0.000 1.544 21 N CA -0.262 52.341 53.050 -0.746 0.000 0.869 21 N CB 0.599 38.827 38.487 -0.433 0.000 1.584 21 N HN 0.306 nan 8.380 nan 0.000 0.564 22 S N -1.109 113.779 115.700 -1.354 0.000 2.419 22 S HA -0.108 4.362 4.470 0.000 0.000 0.233 22 S C 1.183 175.720 174.600 -0.104 0.000 1.016 22 S CA 1.235 58.999 58.200 -0.727 0.000 0.974 22 S CB -0.801 62.042 63.200 -0.594 0.000 0.786 22 S HN 0.489 nan 8.310 nan 0.000 0.492 23 S N 1.623 117.233 115.700 -0.151 0.000 2.555 23 S HA 0.084 4.554 4.470 0.000 0.000 0.230 23 S C 1.842 176.438 174.600 -0.006 0.000 0.978 23 S CA 0.706 58.882 58.200 -0.041 0.000 0.934 23 S CB -0.388 62.770 63.200 -0.069 0.000 0.766 23 S HN 0.658 nan 8.310 nan 0.000 0.533 24 S N 0.944 116.644 115.700 0.001 0.000 2.423 24 S HA 0.131 4.601 4.470 0.000 0.000 0.231 24 S C 0.373 174.888 174.600 -0.142 0.000 1.014 24 S CA 0.685 58.846 58.200 -0.065 0.000 0.965 24 S CB -0.090 63.059 63.200 -0.085 0.000 0.785 24 S HN 0.384 nan 8.310 nan 0.000 0.495 25 F N 1.556 121.454 119.950 -0.087 0.000 2.411 25 F HA 0.418 4.945 4.527 0.000 0.000 0.324 25 F C 1.104 176.884 175.800 -0.033 0.000 1.086 25 F CA -1.160 56.760 58.000 -0.133 0.000 1.028 25 F CB 0.276 39.086 39.000 -0.317 0.000 1.284 25 F HN -0.205 nan 8.300 nan 0.000 0.501 26 S N 0.145 115.966 115.700 0.201 0.000 2.566 26 S HA -0.008 4.462 4.470 0.000 0.000 0.280 26 S C 1.300 176.025 174.600 0.209 0.000 1.343 26 S CA 0.067 58.375 58.200 0.180 0.000 1.036 26 S CB 0.793 64.107 63.200 0.189 0.000 0.866 26 S HN 0.757 nan 8.310 nan 0.000 0.526 27 S N 1.494 117.279 115.700 0.142 0.000 2.383 27 S HA -0.205 4.265 4.470 0.000 0.000 0.229 27 S C 1.249 175.938 174.600 0.149 0.000 1.030 27 S CA 1.453 59.730 58.200 0.129 0.000 1.002 27 S CB -0.533 62.717 63.200 0.083 0.000 0.829 27 S HN 0.876 nan 8.310 nan 0.000 0.467 28 D N 0.096 120.586 120.400 0.150 0.000 2.349 28 D HA 0.037 4.677 4.640 0.000 0.000 0.224 28 D C 0.238 176.616 176.300 0.130 0.000 1.029 28 D CA -0.487 53.587 54.000 0.124 0.000 0.879 28 D CB -0.823 40.037 40.800 0.100 0.000 0.906 28 D HN 0.451 nan 8.370 nan 0.000 0.528 29 F N 1.481 121.433 119.950 0.004 0.000 2.578 29 F HA 0.131 4.658 4.527 0.000 0.000 0.376 29 F C 0.537 176.186 175.800 -0.252 0.000 1.085 29 F CA -0.511 57.411 58.000 -0.131 0.000 1.260 29 F CB 0.421 39.337 39.000 -0.141 0.000 1.095 29 F HN -0.194 nan 8.300 nan 0.000 0.573 30 I N 6.981 127.232 120.570 -0.532 0.000 2.365 30 I HA 0.178 4.348 4.170 0.000 0.000 0.291 30 I C -0.579 175.245 176.117 -0.488 0.000 1.004 30 I CA -0.349 60.756 61.300 -0.325 0.000 1.311 30 I CB 0.585 38.447 38.000 -0.230 0.000 1.401 30 I HN 0.408 nan 8.210 nan 0.000 0.491 31 F N 3.422 123.433 119.950 0.101 0.000 2.529 31 F HA 0.732 5.259 4.527 0.000 0.000 0.320 31 F C 0.645 176.510 175.800 0.109 0.000 1.118 31 F CA -0.319 57.786 58.000 0.176 0.000 0.915 31 F CB 2.185 41.259 39.000 0.122 0.000 1.161 31 F HN 0.581 nan 8.300 nan 0.000 0.445 32 G N 0.930 109.970 108.800 0.400 0.000 2.604 32 G HA2 0.627 4.587 3.960 0.000 0.000 0.242 32 G HA3 0.627 4.587 3.960 0.000 0.000 0.242 32 G C -1.638 173.472 174.900 0.350 0.000 1.208 32 G CA -0.101 45.182 45.100 0.305 0.000 0.912 32 G HN 0.898 nan 8.290 nan 0.000 0.502 33 V N -3.215 116.845 119.914 0.243 0.000 3.182 33 V HA 1.016 5.136 4.120 0.000 0.000 0.308 33 V C -0.194 176.021 176.094 0.201 0.000 1.240 33 V CA -0.419 61.985 62.300 0.173 0.000 1.063 33 V CB 1.176 33.084 31.823 0.141 0.000 1.076 33 V HN 2.277 nan 8.190 nan 0.000 0.446 34 A N 0.837 123.703 122.820 0.076 0.000 2.515 34 A HA 1.063 5.383 4.320 0.000 0.000 0.296 34 A C -0.286 177.154 177.584 -0.240 0.000 1.094 34 A CA 0.024 52.084 52.037 0.038 0.000 0.718 34 A CB 1.827 20.942 19.000 0.191 0.000 1.307 34 A HN 2.482 nan 8.150 nan 0.000 0.408 35 S N -0.480 115.133 115.700 -0.144 0.000 2.688 35 S HA 0.883 5.353 4.470 0.000 0.000 0.275 35 S C -0.537 174.087 174.600 0.040 0.000 1.175 35 S CA 0.136 58.182 58.200 -0.256 0.000 0.818 35 S CB 1.135 64.322 63.200 -0.023 0.000 1.157 35 S HN 2.339 nan 8.310 nan 0.000 0.482 36 S N -0.366 115.344 115.700 0.017 0.000 2.588 36 S HA 0.807 5.277 4.470 0.000 0.000 0.275 36 S C 0.848 175.458 174.600 0.016 0.000 1.130 36 S CA -0.386 57.722 58.200 -0.154 0.000 0.855 36 S CB 1.120 63.781 63.200 -0.898 0.000 1.116 36 S HN 1.770 nan 8.310 nan 0.000 0.472 37 A N 0.943 123.830 122.820 0.111 0.000 1.898 37 A HA 0.049 4.369 4.320 0.000 0.000 0.216 37 A C 1.820 179.508 177.584 0.174 0.000 1.181 37 A CA 1.466 53.636 52.037 0.222 0.000 0.620 37 A CB -1.407 17.790 19.000 0.329 0.000 0.819 37 A HN 1.069 nan 8.150 nan 0.000 0.442 38 Y N 0.858 121.214 120.300 0.094 0.000 2.165 38 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 38 Y C 2.438 178.334 175.900 -0.008 0.000 1.155 38 Y CA 2.329 60.471 58.100 0.070 0.000 1.164 38 Y CB -0.355 38.182 38.460 0.128 0.000 0.978 38 Y HN 0.455 nan 8.280 nan 0.000 0.513 39 Q N -0.491 119.243 119.800 -0.110 0.000 2.297 39 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 39 Q C 1.965 177.945 176.000 -0.034 0.000 0.962 39 Q CA 1.751 57.471 55.803 -0.137 0.000 0.879 39 Q CB 0.004 28.657 28.738 -0.142 0.000 0.947 39 Q HN 0.794 nan 8.270 nan 0.000 0.462 40 I N -4.411 116.169 120.570 0.016 0.000 4.471 40 I HA 0.159 4.329 4.170 0.000 0.000 0.326 40 I C 1.382 177.569 176.117 0.116 0.000 1.300 40 I CA 0.053 61.413 61.300 0.100 0.000 1.237 40 I CB 0.283 38.362 38.000 0.132 0.000 1.195 40 I HN -0.108 nan 8.210 nan 0.000 0.427 41 E N 2.461 122.711 120.200 0.083 0.000 2.060 41 E HA 0.326 4.676 4.350 0.000 0.000 0.189 41 E C 0.979 177.615 176.600 0.060 0.000 0.974 41 E CA 0.770 57.235 56.400 0.109 0.000 0.808 41 E CB 0.039 29.795 29.700 0.093 0.000 0.768 41 E HN 0.614 nan 8.360 nan 0.000 0.453 42 G N 0.335 109.118 108.800 -0.029 0.000 2.662 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 42 G C 0.534 175.373 174.900 -0.102 0.000 1.271 42 G CA -0.130 44.932 45.100 -0.062 0.000 0.816 42 G HN 0.153 nan 8.290 nan 0.000 0.608 43 T N -0.776 113.721 114.554 -0.096 0.000 3.055 43 T HA 0.205 4.555 4.350 0.000 0.000 0.265 43 T C 1.806 176.391 174.700 -0.191 0.000 1.111 43 T CA 1.033 63.075 62.100 -0.097 0.000 1.118 43 T CB 0.082 68.920 68.868 -0.051 0.000 0.909 43 T HN 1.304 nan 8.240 nan 0.000 0.501 44 I N 2.085 122.494 120.570 -0.269 0.000 2.826 44 I HA 0.312 4.482 4.170 0.000 0.000 0.295 44 I C 1.401 177.108 176.117 -0.682 0.000 1.213 44 I CA 1.520 62.572 61.300 -0.413 0.000 1.436 44 I CB -0.113 37.622 38.000 -0.442 0.000 1.348 44 I HN 0.581 nan 8.210 nan 0.000 0.570 45 G N 5.955 114.469 108.800 -0.476 0.000 2.179 45 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 45 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 45 G C 0.163 174.920 174.900 -0.239 0.000 0.977 45 G CA 0.548 45.387 45.100 -0.434 0.000 0.641 45 G HN 0.943 nan 8.290 nan 0.000 0.533 46 R N -0.640 119.754 120.500 -0.178 0.000 2.867 46 R HA 0.748 5.088 4.340 0.000 0.000 0.268 46 R C 0.689 176.971 176.300 -0.030 0.000 1.014 46 R CA -0.435 55.633 56.100 -0.054 0.000 0.946 46 R CB 0.672 30.968 30.300 -0.007 0.000 1.208 46 R HN 0.614 nan 8.270 nan 0.000 0.477 47 G N 0.947 109.753 108.800 0.010 0.000 2.611 47 G HA2 0.329 4.290 3.960 0.000 0.000 0.273 47 G HA3 0.329 4.290 3.960 0.000 0.000 0.273 47 G C -0.454 174.445 174.900 -0.001 0.000 1.305 47 G CA -1.025 44.073 45.100 -0.003 0.000 1.010 47 G HN 0.369 nan 8.290 nan 0.000 0.509 48 L N 0.770 121.978 121.223 -0.026 0.000 2.325 48 L HA 0.366 4.706 4.340 0.000 0.000 0.279 48 L C 0.104 176.958 176.870 -0.027 0.000 1.054 48 L CA -0.906 53.917 54.840 -0.029 0.000 0.804 48 L CB 1.562 43.577 42.059 -0.075 0.000 1.200 48 L HN 0.798 nan 8.230 nan 0.000 0.436 49 N N 1.620 120.330 118.700 0.016 0.000 2.653 49 N HA 0.364 5.104 4.740 0.000 0.000 0.294 49 N C 0.536 176.043 175.510 -0.006 0.000 1.305 49 N CA -0.972 52.089 53.050 0.018 0.000 0.827 49 N CB 0.796 39.352 38.487 0.116 0.000 1.415 49 N HN 0.606 nan 8.380 nan 0.000 0.546 50 I N -4.518 116.040 120.570 -0.020 0.000 2.830 50 I HA 0.169 4.339 4.170 0.000 0.000 0.263 50 I C 0.707 176.712 176.117 -0.186 0.000 1.230 50 I CA 0.491 61.728 61.300 -0.106 0.000 1.480 50 I CB -0.226 37.689 38.000 -0.141 0.000 1.095 50 I HN 0.425 nan 8.210 nan 0.000 0.455 51 W N 2.288 123.503 121.300 -0.141 0.000 2.453 51 W HA -0.059 4.601 4.660 0.000 0.000 0.289 51 W C 2.269 178.680 176.519 -0.181 0.000 1.215 51 W CA 1.058 58.221 57.345 -0.304 0.000 1.297 51 W CB -0.091 28.846 29.460 -0.872 0.000 1.113 51 W HN 0.151 nan 8.180 nan 0.000 0.551 52 D N -0.591 119.875 120.400 0.108 0.000 2.092 52 D HA -0.162 4.478 4.640 0.000 0.000 0.193 52 D C 2.333 178.643 176.300 0.017 0.000 0.994 52 D CA 1.909 55.975 54.000 0.109 0.000 0.828 52 D CB -1.152 39.634 40.800 -0.023 0.000 0.963 52 D HN 0.263 nan 8.370 nan 0.000 0.450 53 G N 0.408 109.189 108.800 -0.031 0.000 2.446 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 53 G C 1.493 176.410 174.900 0.027 0.000 1.168 53 G CA 0.465 45.534 45.100 -0.052 0.000 0.771 53 G HN 0.225 nan 8.290 nan 0.000 0.551 54 F N 2.619 122.494 119.950 -0.124 0.000 2.113 54 F HA -0.102 4.425 4.527 0.000 0.000 0.297 54 F C 3.055 178.885 175.800 0.050 0.000 1.103 54 F CA 2.322 60.280 58.000 -0.071 0.000 1.248 54 F CB -0.671 38.085 39.000 -0.405 0.000 0.999 54 F HN 0.221 nan 8.300 nan 0.000 0.475 55 T N -2.723 111.924 114.554 0.154 0.000 2.915 55 T HA -0.191 4.159 4.350 0.000 0.000 0.269 55 T C 1.602 176.298 174.700 -0.007 0.000 1.071 55 T CA 1.890 64.053 62.100 0.104 0.000 1.132 55 T CB -0.767 68.302 68.868 0.334 0.000 0.878 55 T HN 0.399 nan 8.240 nan 0.000 0.479 56 H N 0.498 119.515 119.070 -0.088 0.000 2.431 56 H HA 0.371 4.927 4.556 0.000 0.000 0.295 56 H C 2.472 177.664 175.328 -0.227 0.000 1.038 56 H CA 1.024 57.001 56.048 -0.117 0.000 1.360 56 H CB -0.090 29.627 29.762 -0.075 0.000 1.433 56 H HN 0.300 nan 8.280 nan 0.000 0.536 57 R N -0.268 120.098 120.500 -0.224 0.000 2.161 57 R HA -0.021 4.319 4.340 0.000 0.000 0.213 57 R C -0.311 175.526 176.300 -0.771 0.000 1.055 57 R CA 0.799 56.582 56.100 -0.529 0.000 0.996 57 R CB 0.355 30.213 30.300 -0.736 0.000 0.901 57 R HN 0.236 nan 8.270 nan 0.000 0.456 58 Y N -0.176 119.924 120.300 -0.335 0.000 2.562 58 Y HA 0.350 4.901 4.550 0.000 0.000 0.363 58 Y C -1.956 173.673 175.900 -0.451 0.000 0.991 58 Y CA -2.707 55.143 58.100 -0.416 0.000 1.121 58 Y CB 1.521 39.611 38.460 -0.617 0.000 1.159 58 Y HN 0.074 nan 8.280 nan 0.000 0.651 59 P HA -0.176 nan 4.420 nan 0.000 0.218 59 P C 1.042 177.992 177.300 -0.582 0.000 1.149 59 P CA 1.598 64.421 63.100 -0.461 0.000 0.817 59 P CB 0.331 31.695 31.700 -0.560 0.000 0.785 60 N N 0.326 118.731 118.700 -0.492 0.000 2.520 60 N HA -0.136 4.605 4.740 0.000 0.000 0.185 60 N C 1.162 176.637 175.510 -0.058 0.000 1.068 60 N CA 1.049 53.964 53.050 -0.224 0.000 0.911 60 N CB -0.876 37.584 38.487 -0.045 0.000 0.961 60 N HN 0.197 nan 8.380 nan 0.000 0.446 61 K N -0.575 119.760 120.400 -0.107 0.000 2.379 61 K HA 0.153 4.473 4.320 0.000 0.000 0.194 61 K C 1.538 178.219 176.600 0.135 0.000 1.031 61 K CA 0.211 56.485 56.287 -0.021 0.000 1.037 61 K CB 0.194 32.578 32.500 -0.194 0.000 0.824 61 K HN 0.122 nan 8.250 nan 0.000 0.516 62 S N 0.271 116.028 115.700 0.095 0.000 2.406 62 S HA 0.033 4.503 4.470 0.000 0.000 0.228 62 S C 0.626 175.451 174.600 0.376 0.000 1.020 62 S CA 0.994 59.401 58.200 0.345 0.000 0.965 62 S CB 0.157 63.496 63.200 0.232 0.000 0.798 62 S HN 0.467 nan 8.310 nan 0.000 0.488 63 G N -0.497 108.448 108.800 0.242 0.000 2.340 63 G HA2 0.329 4.289 3.960 0.000 0.000 0.298 63 G HA3 0.329 4.289 3.960 0.000 0.000 0.298 63 G C -2.930 172.096 174.900 0.209 0.000 1.498 63 G CA -0.591 44.627 45.100 0.196 0.000 0.847 63 G HN -0.100 nan 8.290 nan 0.000 0.594 64 P HA 0.009 nan 4.420 nan 0.000 0.218 64 P C 1.181 178.557 177.300 0.126 0.000 1.149 64 P CA 1.671 64.856 63.100 0.142 0.000 0.817 64 P CB 0.160 31.910 31.700 0.082 0.000 0.785 65 D N -2.521 117.951 120.400 0.121 0.000 2.340 65 D HA -0.118 4.522 4.640 0.000 0.000 0.220 65 D C 0.180 176.567 176.300 0.145 0.000 1.039 65 D CA -0.078 53.966 54.000 0.073 0.000 0.866 65 D CB -1.540 39.321 40.800 0.101 0.000 0.913 65 D HN 0.345 nan 8.370 nan 0.000 0.523 66 H N -1.881 117.233 119.070 0.073 0.000 2.958 66 H HA -0.116 4.440 4.556 0.000 0.000 0.274 66 H C 0.930 176.311 175.328 0.088 0.000 1.184 66 H CA -0.178 55.905 56.048 0.059 0.000 1.143 66 H CB -1.461 28.307 29.762 0.010 0.000 1.297 66 H HN 0.398 nan 8.280 nan 0.000 0.356 67 G N 0.819 109.786 108.800 0.280 0.000 2.594 67 G HA2 0.333 4.293 3.960 0.000 0.000 0.243 67 G HA3 0.333 4.293 3.960 0.000 0.000 0.243 67 G C 0.329 175.389 174.900 0.268 0.000 1.229 67 G CA 0.291 45.587 45.100 0.327 0.000 0.843 67 G HN 0.522 nan 8.290 nan 0.000 0.578 68 N N -2.017 116.782 118.700 0.165 0.000 3.204 68 N HA 0.479 5.219 4.740 0.000 0.000 0.285 68 N C 0.496 175.823 175.510 -0.305 0.000 1.536 68 N CA -0.230 52.690 53.050 -0.218 0.000 0.832 68 N CB 0.785 39.285 38.487 0.022 0.000 1.645 68 N HN 0.478 nan 8.380 nan 0.000 0.586 69 G N -1.272 107.194 108.800 -0.556 0.000 3.327 69 G HA2 0.020 3.980 3.960 0.000 0.000 0.240 69 G HA3 0.020 3.980 3.960 0.000 0.000 0.240 69 G C -0.094 174.627 174.900 -0.298 0.000 1.222 69 G CA -0.115 44.558 45.100 -0.712 0.000 0.871 69 G HN 0.559 nan 8.290 nan 0.000 0.525 70 D N 0.817 121.185 120.400 -0.054 0.000 2.104 70 D HA -0.107 4.533 4.640 0.000 0.000 0.194 70 D C 2.692 178.982 176.300 -0.016 0.000 0.994 70 D CA 2.095 56.103 54.000 0.012 0.000 0.830 70 D CB 0.127 40.976 40.800 0.081 0.000 0.959 70 D HN 0.481 nan 8.370 nan 0.000 0.452 71 T N -4.961 109.594 114.554 0.001 0.000 3.075 71 T HA 0.131 4.481 4.350 0.000 0.000 0.251 71 T C 1.259 176.002 174.700 0.072 0.000 0.979 71 T CA 0.940 63.056 62.100 0.027 0.000 1.033 71 T CB 0.431 69.318 68.868 0.031 0.000 1.104 71 T HN 0.118 nan 8.240 nan 0.000 0.473 72 T N 1.322 115.926 114.554 0.082 0.000 13.670 72 T HA -0.370 3.980 4.350 0.000 0.000 0.415 72 T C 1.350 176.263 174.700 0.356 0.000 1.443 72 T CA 2.937 65.160 62.100 0.204 0.000 2.307 72 T CB -1.658 67.338 68.868 0.213 0.000 2.689 72 T HN 1.310 nan 8.240 nan 0.000 0.291 73 C N 1.153 120.717 119.300 0.439 0.000 2.626 73 C HA 0.500 4.960 4.460 0.000 0.000 0.266 73 C C 1.040 176.217 174.990 0.311 0.000 1.317 73 C CA 0.796 60.049 59.018 0.391 0.000 1.716 73 C CB -1.559 26.372 27.740 0.317 0.000 1.819 73 C HN 1.036 nan 8.230 nan 0.000 0.578 74 D N 1.135 121.691 120.400 0.260 0.000 2.697 74 D HA -0.159 4.481 4.640 0.000 0.000 0.238 74 D C 1.012 177.452 176.300 0.234 0.000 1.152 74 D CA 0.944 55.079 54.000 0.225 0.000 0.666 74 D CB -1.391 39.546 40.800 0.228 0.000 1.037 74 D HN 0.592 nan 8.370 nan 0.000 0.423 75 S N -0.667 115.177 115.700 0.240 0.000 2.555 75 S HA -0.043 4.427 4.470 0.000 0.000 0.230 75 S C 1.389 176.180 174.600 0.319 0.000 0.978 75 S CA 0.276 58.641 58.200 0.276 0.000 0.934 75 S CB -0.136 63.229 63.200 0.275 0.000 0.766 75 S HN 0.548 nan 8.310 nan 0.000 0.533 76 F N 2.722 122.704 119.950 0.054 0.000 2.095 76 F HA -0.153 4.374 4.527 0.000 0.000 0.298 76 F C 2.263 178.129 175.800 0.110 0.000 1.104 76 F CA 1.514 59.459 58.000 -0.091 0.000 1.232 76 F CB -0.471 38.374 39.000 -0.258 0.000 0.987 76 F HN 0.104 nan 8.300 nan 0.000 0.475 77 S N -1.722 113.876 115.700 -0.170 0.000 2.425 77 S HA -0.045 4.425 4.470 0.000 0.000 0.225 77 S C 0.592 174.878 174.600 -0.523 0.000 1.024 77 S CA 0.446 58.351 58.200 -0.492 0.000 0.951 77 S CB -0.282 62.374 63.200 -0.905 0.000 0.796 77 S HN 0.427 nan 8.310 nan 0.000 0.498 78 Y N 1.568 121.872 120.300 0.006 0.000 2.720 78 Y HA 0.235 4.785 4.550 0.000 0.000 0.277 78 Y C 1.345 177.172 175.900 -0.122 0.000 1.144 78 Y CA -1.849 56.178 58.100 -0.122 0.000 1.221 78 Y CB -1.019 37.401 38.460 -0.066 0.000 1.163 78 Y HN 0.444 nan 8.280 nan 0.000 0.537 79 W N -0.181 121.133 121.300 0.024 0.000 2.350 79 W HA -0.239 4.421 4.660 0.000 0.000 0.289 79 W C 1.359 177.836 176.519 -0.071 0.000 1.215 79 W CA 1.465 58.789 57.345 -0.035 0.000 1.236 79 W CB -0.816 28.557 29.460 -0.145 0.000 1.130 79 W HN 0.251 nan 8.180 nan 0.000 0.541 80 Q N 1.701 120.928 119.800 -0.955 0.000 2.167 80 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 80 Q C 2.075 177.871 176.000 -0.339 0.000 0.970 80 Q CA 1.910 57.239 55.803 -0.791 0.000 0.855 80 Q CB -0.298 27.819 28.738 -1.034 0.000 0.911 80 Q HN -0.027 nan 8.270 nan 0.000 0.438 81 K N 0.578 120.833 120.400 -0.242 0.000 2.211 81 K HA -0.088 4.232 4.320 0.000 0.000 0.203 81 K C 1.450 177.974 176.600 -0.127 0.000 1.050 81 K CA 1.151 57.344 56.287 -0.157 0.000 0.945 81 K CB -0.194 32.227 32.500 -0.131 0.000 0.732 81 K HN 0.348 nan 8.250 nan 0.000 0.451 82 D N 1.101 121.445 120.400 -0.095 0.000 2.117 82 D HA -0.071 4.569 4.640 0.000 0.000 0.198 82 D C 2.053 178.230 176.300 -0.205 0.000 0.982 82 D CA 0.767 54.688 54.000 -0.131 0.000 0.828 82 D CB -0.227 40.528 40.800 -0.074 0.000 0.967 82 D HN 0.154 nan 8.370 nan 0.000 0.464 83 I N 1.275 121.754 120.570 -0.152 0.000 2.264 83 I HA -0.253 3.917 4.170 0.000 0.000 0.248 83 I C 1.761 177.802 176.117 -0.128 0.000 1.111 83 I CA 1.074 62.294 61.300 -0.134 0.000 1.382 83 I CB -0.190 37.782 38.000 -0.045 0.000 1.060 83 I HN -0.117 nan 8.210 nan 0.000 0.418 84 D N 0.571 120.892 120.400 -0.131 0.000 2.117 84 D HA -0.129 4.511 4.640 0.000 0.000 0.197 84 D C 2.389 178.627 176.300 -0.103 0.000 0.987 84 D CA 1.050 54.983 54.000 -0.112 0.000 0.829 84 D CB -0.373 40.355 40.800 -0.120 0.000 0.961 84 D HN 0.131 nan 8.370 nan 0.000 0.460 85 V N 1.024 120.869 119.914 -0.115 0.000 2.287 85 V HA -0.244 3.876 4.120 0.000 0.000 0.248 85 V C 2.641 178.680 176.094 -0.092 0.000 1.053 85 V CA 1.290 63.532 62.300 -0.098 0.000 1.027 85 V CB -0.508 31.252 31.823 -0.105 0.000 0.646 85 V HN 0.192 nan 8.190 nan 0.000 0.447 86 L N -0.057 121.086 121.223 -0.132 0.000 2.083 86 L HA -0.206 4.134 4.340 0.000 0.000 0.209 86 L C 2.395 179.223 176.870 -0.069 0.000 1.083 86 L CA 1.957 56.731 54.840 -0.110 0.000 0.752 86 L CB -0.643 41.313 42.059 -0.172 0.000 0.899 86 L HN 0.393 nan 8.230 nan 0.000 0.433 87 D N 0.092 120.450 120.400 -0.071 0.000 2.117 87 D HA -0.194 4.446 4.640 0.000 0.000 0.198 87 D C 2.060 178.328 176.300 -0.054 0.000 0.982 87 D CA 1.270 55.238 54.000 -0.053 0.000 0.828 87 D CB 0.117 40.885 40.800 -0.054 0.000 0.967 87 D HN 0.288 nan 8.370 nan 0.000 0.464 88 E N -0.346 119.819 120.200 -0.058 0.000 2.085 88 E HA -0.141 4.209 4.350 0.000 0.000 0.194 88 E C 2.258 178.824 176.600 -0.056 0.000 0.994 88 E CA 0.601 56.969 56.400 -0.053 0.000 0.801 88 E CB -0.101 29.570 29.700 -0.049 0.000 0.743 88 E HN 0.366 nan 8.360 nan 0.000 0.453 89 L N 0.566 121.754 121.223 -0.058 0.000 2.376 89 L HA -0.070 4.270 4.340 0.000 0.000 0.219 89 L C 0.761 177.565 176.870 -0.111 0.000 1.133 89 L CA 0.086 54.878 54.840 -0.082 0.000 0.816 89 L CB -0.300 41.724 42.059 -0.058 0.000 0.933 89 L HN 0.216 nan 8.230 nan 0.000 0.449 90 N N -0.142 118.513 118.700 -0.076 0.000 2.747 90 N HA -0.173 4.567 4.740 0.000 0.000 0.249 90 N C 0.094 175.574 175.510 -0.050 0.000 1.107 90 N CA 0.703 53.715 53.050 -0.063 0.000 0.707 90 N CB -0.742 37.701 38.487 -0.073 0.000 1.054 90 N HN 0.386 nan 8.380 nan 0.000 0.555 91 A N -0.697 122.100 122.820 -0.038 0.000 2.445 91 A HA 0.409 4.729 4.320 0.000 0.000 0.242 91 A C 1.512 179.126 177.584 0.049 0.000 1.075 91 A CA 0.776 52.819 52.037 0.010 0.000 0.777 91 A CB 0.182 19.204 19.000 0.036 0.000 1.013 91 A HN 0.623 nan 8.150 nan 0.000 0.493 92 T N -0.789 113.818 114.554 0.088 0.000 3.023 92 T HA 0.479 4.829 4.350 0.000 0.000 0.253 92 T C 0.627 175.393 174.700 0.111 0.000 1.038 92 T CA 0.420 62.573 62.100 0.088 0.000 0.962 92 T CB 0.108 69.028 68.868 0.086 0.000 1.018 92 T HN 1.322 nan 8.240 nan 0.000 0.521 93 G N 0.108 108.987 108.800 0.131 0.000 2.659 93 G HA2 0.550 4.510 3.960 0.000 0.000 0.296 93 G HA3 0.550 4.510 3.960 0.000 0.000 0.296 93 G C -2.396 172.655 174.900 0.252 0.000 1.369 93 G CA -0.853 44.358 45.100 0.184 0.000 0.937 93 G HN 0.172 nan 8.290 nan 0.000 0.485 94 Y N 1.327 121.721 120.300 0.158 0.000 2.361 94 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 94 Y C -0.396 175.627 175.900 0.205 0.000 1.044 94 Y CA -1.558 56.634 58.100 0.152 0.000 1.085 94 Y CB 1.684 40.255 38.460 0.185 0.000 1.194 94 Y HN 0.657 nan 8.280 nan 0.000 0.438 95 R N 7.062 127.500 120.500 -0.102 0.000 2.229 95 R HA 0.605 4.945 4.340 0.000 0.000 0.328 95 R C -1.560 174.454 176.300 -0.476 0.000 1.009 95 R CA -0.278 55.684 56.100 -0.229 0.000 0.864 95 R CB 0.376 30.615 30.300 -0.103 0.000 1.085 95 R HN 0.558 nan 8.270 nan 0.000 0.453 96 F N 0.926 120.565 119.950 -0.519 0.000 2.650 96 F HA 0.659 5.186 4.527 0.000 0.000 0.320 96 F C -0.985 174.734 175.800 -0.136 0.000 1.091 96 F CA -1.132 56.621 58.000 -0.411 0.000 0.962 96 F CB 1.389 40.080 39.000 -0.514 0.000 1.363 96 F HN 0.445 nan 8.300 nan 0.000 0.482 97 S N 0.992 116.780 115.700 0.147 0.000 2.621 97 S HA 0.758 5.228 4.470 0.000 0.000 0.302 97 S C -0.920 173.827 174.600 0.246 0.000 1.093 97 S CA -0.760 57.500 58.200 0.100 0.000 1.017 97 S CB 1.437 64.722 63.200 0.141 0.000 1.077 97 S HN 0.718 nan 8.310 nan 0.000 0.517 98 I N 2.027 122.645 120.570 0.079 0.000 2.331 98 I HA 0.433 4.603 4.170 0.000 0.000 0.292 98 I C 0.565 176.845 176.117 0.272 0.000 0.998 98 I CA -0.689 60.555 61.300 -0.093 0.000 1.267 98 I CB 1.386 39.228 38.000 -0.264 0.000 1.386 98 I HN 0.893 nan 8.210 nan 0.000 0.476 99 A N 6.990 130.049 122.820 0.398 0.000 2.396 99 A HA 0.009 4.330 4.320 0.000 0.000 0.279 99 A C 0.704 178.567 177.584 0.465 0.000 1.165 99 A CA -0.371 51.929 52.037 0.439 0.000 0.824 99 A CB -0.040 19.212 19.000 0.419 0.000 1.100 99 A HN 0.971 nan 8.150 nan 0.000 0.516 100 W N 3.366 124.750 121.300 0.140 0.000 2.321 100 W HA -0.265 4.395 4.660 0.000 0.000 0.306 100 W C 2.133 178.659 176.519 0.012 0.000 1.217 100 W CA 2.494 59.728 57.345 -0.185 0.000 1.257 100 W CB -0.835 28.321 29.460 -0.507 0.000 1.145 100 W HN 0.795 nan 8.180 nan 0.000 0.509 101 S N -0.070 115.809 115.700 0.300 0.000 2.507 101 S HA -0.169 4.301 4.470 0.000 0.000 0.235 101 S C 1.977 176.699 174.600 0.203 0.000 0.988 101 S CA 1.195 59.501 58.200 0.176 0.000 0.944 101 S CB -0.476 62.778 63.200 0.090 0.000 0.762 101 S HN 0.446 nan 8.310 nan 0.000 0.526 102 R N 1.156 121.828 120.500 0.286 0.000 2.127 102 R HA 0.198 4.538 4.340 0.000 0.000 0.217 102 R C 2.317 178.804 176.300 0.312 0.000 1.074 102 R CA 1.331 57.592 56.100 0.269 0.000 0.991 102 R CB -0.229 30.275 30.300 0.341 0.000 0.895 102 R HN 0.730 nan 8.270 nan 0.000 0.450 103 I N -2.735 118.072 120.570 0.396 0.000 3.081 103 I HA 0.252 4.422 4.170 0.000 0.000 0.274 103 I C 0.318 176.618 176.117 0.305 0.000 1.178 103 I CA 0.459 61.982 61.300 0.373 0.000 1.460 103 I CB 0.569 38.838 38.000 0.447 0.000 1.137 103 I HN -0.110 nan 8.210 nan 0.000 0.443 104 I N 2.029 122.808 120.570 0.348 0.000 2.782 104 I HA 0.327 4.497 4.170 0.000 0.000 0.279 104 I C -2.103 174.159 176.117 0.241 0.000 1.247 104 I CA -1.457 60.027 61.300 0.307 0.000 1.062 104 I CB 1.166 39.403 38.000 0.395 0.000 1.421 104 I HN -0.180 nan 8.210 nan 0.000 0.558 105 P HA -0.114 nan 4.420 nan 0.000 0.219 105 P C 1.130 178.447 177.300 0.028 0.000 1.146 105 P CA 1.366 64.513 63.100 0.079 0.000 0.808 105 P CB 0.086 31.822 31.700 0.059 0.000 0.779 106 R N -1.578 118.952 120.500 0.050 0.000 2.356 106 R HA 0.271 4.611 4.340 0.000 0.000 0.234 106 R C 1.597 177.906 176.300 0.014 0.000 0.929 106 R CA 0.564 56.675 56.100 0.019 0.000 1.084 106 R CB -0.429 29.891 30.300 0.035 0.000 1.105 106 R HN 0.169 nan 8.270 nan 0.000 0.515 107 G N 1.819 110.633 108.800 0.022 0.000 4.754 107 G HA2 -0.415 3.545 3.960 0.000 0.000 0.222 107 G HA3 -0.415 3.545 3.960 0.000 0.000 0.222 107 G C 0.187 175.261 174.900 0.290 0.000 1.377 107 G CA 0.358 45.452 45.100 -0.011 0.000 0.942 107 G HN 0.368 nan 8.290 nan 0.000 0.671 108 K N 1.701 122.213 120.400 0.187 0.000 2.297 108 K HA 0.494 4.814 4.320 0.000 0.000 0.286 108 K C 1.564 178.273 176.600 0.182 0.000 1.053 108 K CA -0.031 56.379 56.287 0.205 0.000 0.940 108 K CB 0.747 33.329 32.500 0.137 0.000 1.019 108 K HN 0.392 nan 8.250 nan 0.000 0.475 109 R N 2.135 122.743 120.500 0.181 0.000 2.120 109 R HA -0.134 4.206 4.340 0.000 0.000 0.234 109 R C 1.636 177.993 176.300 0.094 0.000 1.123 109 R CA 2.144 58.326 56.100 0.137 0.000 0.975 109 R CB -0.091 30.265 30.300 0.092 0.000 0.866 109 R HN 0.808 nan 8.270 nan 0.000 0.446 110 S N -0.095 115.653 115.700 0.079 0.000 2.469 110 S HA -0.093 4.377 4.470 0.000 0.000 0.238 110 S C 1.567 176.202 174.600 0.058 0.000 0.998 110 S CA 0.670 58.905 58.200 0.059 0.000 0.957 110 S CB -0.186 63.043 63.200 0.048 0.000 0.764 110 S HN 0.405 nan 8.310 nan 0.000 0.514 111 R N 1.467 122.009 120.500 0.069 0.000 2.313 111 R HA 0.359 4.699 4.340 0.000 0.000 0.199 111 R C 0.998 177.335 176.300 0.062 0.000 0.958 111 R CA 0.384 56.520 56.100 0.060 0.000 1.047 111 R CB -0.239 30.098 30.300 0.060 0.000 0.955 111 R HN 0.574 nan 8.270 nan 0.000 0.481 112 G N 0.178 109.021 108.800 0.072 0.000 2.539 112 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 112 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 112 G C -0.721 174.235 174.900 0.093 0.000 1.258 112 G CA -0.536 44.606 45.100 0.071 0.000 0.846 112 G HN 0.156 nan 8.290 nan 0.000 0.647 113 V N -1.427 118.542 119.914 0.091 0.000 2.850 113 V HA 0.898 5.018 4.120 0.000 0.000 0.315 113 V C 0.221 176.382 176.094 0.112 0.000 1.064 113 V CA -0.939 61.429 62.300 0.113 0.000 0.979 113 V CB 2.110 33.994 31.823 0.102 0.000 1.039 113 V HN 1.316 nan 8.190 nan 0.000 0.452 114 N N 1.634 120.416 118.700 0.137 0.000 2.558 114 N HA 0.220 4.960 4.740 0.000 0.000 0.233 114 N C 0.594 176.190 175.510 0.144 0.000 1.038 114 N CA -0.093 53.035 53.050 0.129 0.000 0.934 114 N CB 1.209 39.777 38.487 0.135 0.000 1.175 114 N HN 0.906 nan 8.380 nan 0.000 0.512 115 E N 2.679 122.953 120.200 0.122 0.000 2.118 115 E HA -0.123 4.227 4.350 0.000 0.000 0.195 115 E C 0.982 177.674 176.600 0.153 0.000 0.992 115 E CA 1.431 57.910 56.400 0.131 0.000 0.804 115 E CB 0.253 30.017 29.700 0.107 0.000 0.741 115 E HN 0.417 nan 8.360 nan 0.000 0.458 116 K N -0.615 119.868 120.400 0.139 0.000 2.148 116 K HA -0.011 4.309 4.320 0.000 0.000 0.204 116 K C 2.079 178.792 176.600 0.189 0.000 1.050 116 K CA 1.097 57.475 56.287 0.152 0.000 0.942 116 K CB -0.785 31.795 32.500 0.133 0.000 0.724 116 K HN 0.280 nan 8.250 nan 0.000 0.446 117 G N 1.960 110.876 108.800 0.194 0.000 2.421 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 117 G C 1.562 176.663 174.900 0.335 0.000 1.171 117 G CA 0.351 45.597 45.100 0.244 0.000 0.775 117 G HN 0.122 nan 8.290 nan 0.000 0.543 118 I N 1.677 122.446 120.570 0.332 0.000 2.208 118 I HA -0.134 4.036 4.170 0.000 0.000 0.245 118 I C 2.186 178.458 176.117 0.258 0.000 1.097 118 I CA 1.452 62.968 61.300 0.361 0.000 1.363 118 I CB -0.771 37.348 38.000 0.198 0.000 1.051 118 I HN 0.121 nan 8.210 nan 0.000 0.413 119 D N -0.109 120.436 120.400 0.241 0.000 2.144 119 D HA -0.233 4.407 4.640 0.000 0.000 0.199 119 D C 2.035 178.366 176.300 0.051 0.000 0.984 119 D CA 1.057 55.188 54.000 0.218 0.000 0.834 119 D CB -0.492 40.412 40.800 0.172 0.000 0.955 119 D HN 0.369 nan 8.370 nan 0.000 0.465 120 Y N 0.552 120.767 120.300 -0.141 0.000 2.128 120 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 120 Y C 1.917 177.472 175.900 -0.575 0.000 1.154 120 Y CA 1.624 59.461 58.100 -0.439 0.000 1.149 120 Y CB -0.616 37.587 38.460 -0.429 0.000 0.976 120 Y HN -0.019 nan 8.280 nan 0.000 0.505 121 Y N -0.960 119.178 120.300 -0.270 0.000 2.314 121 Y HA -0.180 4.370 4.550 0.000 0.000 0.293 121 Y C 2.714 178.381 175.900 -0.389 0.000 1.129 121 Y CA 1.530 59.326 58.100 -0.505 0.000 1.201 121 Y CB -0.800 37.294 38.460 -0.610 0.000 0.999 121 Y HN 0.230 nan 8.280 nan 0.000 0.541 122 H N -0.843 118.264 119.070 0.061 0.000 2.352 122 H HA -0.102 4.454 4.556 0.000 0.000 0.299 122 H C 2.416 177.654 175.328 -0.150 0.000 1.097 122 H CA 1.277 57.375 56.048 0.084 0.000 1.311 122 H CB -0.806 29.049 29.762 0.154 0.000 1.377 122 H HN 0.432 nan 8.280 nan 0.000 0.504 123 G N 0.705 109.357 108.800 -0.246 0.000 2.408 123 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 123 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 123 G C 1.893 176.403 174.900 -0.650 0.000 1.150 123 G CA 0.703 45.512 45.100 -0.485 0.000 0.776 123 G HN 0.326 nan 8.290 nan 0.000 0.542 124 L N 0.842 121.535 121.223 -0.883 0.000 1.989 124 L HA 0.018 4.358 4.340 0.000 0.000 0.211 124 L C 2.679 179.414 176.870 -0.225 0.000 1.071 124 L CA 1.536 56.006 54.840 -0.618 0.000 0.749 124 L CB -0.521 41.041 42.059 -0.828 0.000 0.890 124 L HN 0.262 nan 8.230 nan 0.000 0.431 125 I N -1.007 119.471 120.570 -0.153 0.000 2.179 125 I HA -0.307 3.863 4.170 0.000 0.000 0.242 125 I C 2.409 178.555 176.117 0.048 0.000 1.088 125 I CA 1.473 62.789 61.300 0.026 0.000 1.357 125 I CB -0.462 37.596 38.000 0.097 0.000 1.051 125 I HN 0.237 nan 8.210 nan 0.000 0.409 126 S N 0.623 116.344 115.700 0.034 0.000 2.368 126 S HA -0.132 4.338 4.470 0.000 0.000 0.225 126 S C 2.101 176.738 174.600 0.062 0.000 1.030 126 S CA 1.421 59.651 58.200 0.050 0.000 0.999 126 S CB -0.693 62.530 63.200 0.039 0.000 0.844 126 S HN 0.656 nan 8.310 nan 0.000 0.459 127 G N 1.430 110.278 108.800 0.079 0.000 2.408 127 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 127 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 127 G C 1.341 176.298 174.900 0.095 0.000 1.150 127 G CA 0.435 45.618 45.100 0.137 0.000 0.776 127 G HN 0.413 nan 8.290 nan 0.000 0.542 128 L N 0.074 121.349 121.223 0.087 0.000 1.994 128 L HA -0.038 4.302 4.340 0.000 0.000 0.208 128 L C 2.848 179.763 176.870 0.075 0.000 1.071 128 L CA 0.883 55.777 54.840 0.090 0.000 0.745 128 L CB -0.386 41.759 42.059 0.145 0.000 0.892 128 L HN 0.166 nan 8.230 nan 0.000 0.431 129 I N -0.228 120.385 120.570 0.071 0.000 2.208 129 I HA -0.316 3.854 4.170 0.000 0.000 0.245 129 I C 2.470 178.614 176.117 0.046 0.000 1.097 129 I CA 1.417 62.751 61.300 0.056 0.000 1.363 129 I CB -0.275 37.757 38.000 0.053 0.000 1.051 129 I HN 0.215 nan 8.210 nan 0.000 0.413 130 K N 0.514 120.942 120.400 0.047 0.000 2.281 130 K HA -0.140 4.180 4.320 0.000 0.000 0.203 130 K C 1.322 177.939 176.600 0.029 0.000 1.046 130 K CA 0.903 57.212 56.287 0.037 0.000 0.938 130 K CB 0.084 32.609 32.500 0.043 0.000 0.737 130 K HN 0.146 nan 8.250 nan 0.000 0.458 131 K N -0.541 119.877 120.400 0.030 0.000 2.397 131 K HA 0.106 4.426 4.320 0.000 0.000 0.202 131 K C 0.565 177.179 176.600 0.023 0.000 1.022 131 K CA 0.480 56.778 56.287 0.019 0.000 1.141 131 K CB 1.148 33.652 32.500 0.008 0.000 0.857 131 K HN 0.305 nan 8.250 nan 0.000 0.514 132 G N 2.014 110.833 108.800 0.032 0.000 2.147 132 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 132 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 132 G C 0.003 174.932 174.900 0.048 0.000 1.005 132 G CA -0.046 45.075 45.100 0.035 0.000 0.713 132 G HN 0.308 nan 8.290 nan 0.000 0.515 133 I N 1.384 121.991 120.570 0.061 0.000 2.321 133 I HA 0.322 4.492 4.170 0.000 0.000 0.291 133 I C 0.576 176.755 176.117 0.104 0.000 0.998 133 I CA -0.589 60.765 61.300 0.090 0.000 1.227 133 I CB 1.711 39.771 38.000 0.100 0.000 1.368 133 I HN -0.015 nan 8.210 nan 0.000 0.466 134 T N 8.050 122.667 114.554 0.105 0.000 2.761 134 T HA 0.244 4.594 4.350 0.000 0.000 0.296 134 T C -2.376 172.378 174.700 0.091 0.000 0.934 134 T CA -1.017 61.115 62.100 0.053 0.000 1.091 134 T CB 0.540 69.414 68.868 0.009 0.000 0.896 134 T HN 0.265 nan 8.240 nan 0.000 0.515 135 P HA 0.353 nan 4.420 nan 0.000 0.275 135 P C -0.914 176.210 177.300 -0.294 0.000 1.227 135 P CA -0.435 62.664 63.100 -0.002 0.000 0.781 135 P CB 0.345 32.032 31.700 -0.022 0.000 0.906 136 F N 1.555 121.310 119.950 -0.324 0.000 2.434 136 F HA 0.303 4.830 4.527 0.000 0.000 0.355 136 F C -0.245 175.245 175.800 -0.516 0.000 1.115 136 F CA -0.695 57.088 58.000 -0.361 0.000 1.010 136 F CB 1.308 40.118 39.000 -0.317 0.000 1.234 136 F HN -0.069 nan 8.300 nan 0.000 0.439 137 V N 2.668 122.287 119.914 -0.491 0.000 2.357 137 V HA 0.357 4.477 4.120 0.000 0.000 0.284 137 V C -0.049 175.936 176.094 -0.182 0.000 1.018 137 V CA -0.749 61.149 62.300 -0.671 0.000 0.841 137 V CB 1.629 32.865 31.823 -0.977 0.000 0.991 137 V HN 0.694 nan 8.190 nan 0.000 0.437 138 T N 6.564 121.043 114.554 -0.124 0.000 2.737 138 T HA 0.337 4.687 4.350 0.000 0.000 0.296 138 T C 1.350 176.159 174.700 0.181 0.000 0.922 138 T CA -0.225 61.931 62.100 0.093 0.000 1.079 138 T CB 0.921 69.863 68.868 0.124 0.000 0.892 138 T HN 0.421 nan 8.240 nan 0.000 0.514 139 L N 2.001 123.397 121.223 0.290 0.000 2.093 139 L HA 0.154 4.494 4.340 0.000 0.000 0.208 139 L C 0.616 177.886 176.870 0.666 0.000 1.085 139 L CA 1.111 56.161 54.840 0.349 0.000 0.755 139 L CB -0.005 42.175 42.059 0.201 0.000 0.904 139 L HN 0.538 nan 8.230 nan 0.000 0.435 140 F N -0.956 119.252 119.950 0.430 0.000 2.771 140 F HA 0.282 4.809 4.527 0.000 0.000 0.365 140 F C 0.052 176.007 175.800 0.259 0.000 1.169 140 F CA -0.904 57.361 58.000 0.440 0.000 1.093 140 F CB 0.434 39.715 39.000 0.468 0.000 1.363 140 F HN -0.111 nan 8.300 nan 0.000 0.496 141 H N 6.200 125.088 119.070 -0.304 0.000 2.579 141 H HA 0.205 4.761 4.556 0.000 0.000 0.289 141 H C -0.402 174.546 175.328 -0.632 0.000 1.270 141 H CA 0.399 56.117 56.048 -0.549 0.000 1.060 141 H CB 0.027 29.598 29.762 -0.318 0.000 1.554 141 H HN 0.730 nan 8.280 nan 0.000 0.515 142 W N -0.278 120.338 121.300 -1.140 0.000 1.128 142 W HA -0.236 4.424 4.660 0.000 0.000 0.234 142 W C -0.167 176.188 176.519 -0.274 0.000 0.970 142 W CA 0.765 57.626 57.345 -0.807 0.000 0.378 142 W CB -1.985 27.273 29.460 -0.336 0.000 1.973 142 W HN 0.582 nan 8.180 nan 0.000 1.173 143 D N 1.669 122.092 120.400 0.039 0.000 2.713 143 D HA 0.357 4.998 4.640 0.000 0.000 0.229 143 D C 0.250 176.782 176.300 0.386 0.000 1.136 143 D CA -0.198 53.998 54.000 0.326 0.000 1.010 143 D CB -0.286 40.726 40.800 0.354 0.000 1.084 143 D HN 0.118 nan 8.370 nan 0.000 0.495 144 L N 1.533 123.032 121.223 0.460 0.000 2.410 144 L HA 0.264 4.604 4.340 0.000 0.000 0.273 144 L C -2.370 174.436 176.870 -0.106 0.000 1.152 144 L CA -1.416 53.579 54.840 0.259 0.000 0.855 144 L CB 0.396 42.611 42.059 0.261 0.000 1.129 144 L HN -0.022 nan 8.230 nan 0.000 0.463 145 P HA -0.056 nan 4.420 nan 0.000 0.261 145 P C -0.214 176.921 177.300 -0.275 0.000 1.173 145 P CA 0.261 63.147 63.100 -0.356 0.000 0.760 145 P CB 0.569 31.927 31.700 -0.570 0.000 0.783 146 Q N 3.353 123.046 119.800 -0.179 0.000 2.124 146 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 146 Q C 1.985 177.865 176.000 -0.201 0.000 0.977 146 Q CA 2.443 58.146 55.803 -0.166 0.000 0.850 146 Q CB -1.182 27.477 28.738 -0.131 0.000 0.901 146 Q HN 0.453 nan 8.270 nan 0.000 0.429 147 T N -0.459 113.976 114.554 -0.199 0.000 2.699 147 T HA -0.163 4.187 4.350 0.000 0.000 0.268 147 T C 1.578 176.101 174.700 -0.294 0.000 1.036 147 T CA 1.690 63.671 62.100 -0.199 0.000 1.147 147 T CB -0.234 68.543 68.868 -0.152 0.000 0.862 147 T HN 0.378 nan 8.240 nan 0.000 0.446 148 L N 0.324 121.309 121.223 -0.396 0.000 2.093 148 L HA -0.039 4.301 4.340 0.000 0.000 0.208 148 L C 2.908 179.353 176.870 -0.710 0.000 1.085 148 L CA 1.361 55.800 54.840 -0.667 0.000 0.755 148 L CB -0.635 41.048 42.059 -0.627 0.000 0.904 148 L HN 0.296 nan 8.230 nan 0.000 0.435 149 Q N 0.384 119.951 119.800 -0.389 0.000 2.124 149 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 149 Q C 1.704 177.587 176.000 -0.195 0.000 0.977 149 Q CA 1.724 57.387 55.803 -0.234 0.000 0.850 149 Q CB 0.005 28.665 28.738 -0.130 0.000 0.901 149 Q HN 0.384 nan 8.270 nan 0.000 0.429 150 D N -0.552 119.721 120.400 -0.212 0.000 2.194 150 D HA -0.080 4.560 4.640 0.000 0.000 0.204 150 D C 1.425 177.646 176.300 -0.133 0.000 0.964 150 D CA 0.697 54.608 54.000 -0.148 0.000 0.846 150 D CB 0.064 40.779 40.800 -0.141 0.000 0.962 150 D HN 0.431 nan 8.370 nan 0.000 0.490 151 E N -0.419 119.651 120.200 -0.216 0.000 2.047 151 E HA -0.143 4.207 4.350 0.000 0.000 0.191 151 E C 0.658 177.256 176.600 -0.003 0.000 0.987 151 E CA 0.912 57.240 56.400 -0.120 0.000 0.799 151 E CB 0.100 29.725 29.700 -0.125 0.000 0.752 151 E HN 0.478 nan 8.360 nan 0.000 0.449 152 Y N -2.822 117.471 120.300 -0.011 0.000 2.888 152 Y HA 0.388 4.938 4.550 0.000 0.000 0.260 152 Y C -0.528 175.391 175.900 0.031 0.000 1.113 152 Y CA -0.608 57.494 58.100 0.003 0.000 1.237 152 Y CB -0.100 38.346 38.460 -0.023 0.000 1.307 152 Y HN -0.206 nan 8.280 nan 0.000 0.580 153 E N 0.864 121.082 120.200 0.031 0.000 2.553 153 E HA -0.194 4.156 4.350 0.000 0.000 0.264 153 E C 1.312 178.028 176.600 0.193 0.000 1.068 153 E CA 1.196 57.676 56.400 0.133 0.000 0.774 153 E CB -1.482 28.348 29.700 0.217 0.000 1.349 153 E HN 1.084 nan 8.360 nan 0.000 0.404 154 G N 0.240 109.037 108.800 -0.005 0.000 2.651 154 G HA2 -0.412 3.548 3.960 0.000 0.000 0.315 154 G HA3 -0.412 3.548 3.960 0.000 0.000 0.315 154 G C 0.652 175.677 174.900 0.209 0.000 1.258 154 G CA 0.611 45.752 45.100 0.068 0.000 1.002 154 G HN 0.240 nan 8.290 nan 0.000 0.551 155 F N 0.417 120.460 119.950 0.155 0.000 2.641 155 F HA 0.171 4.698 4.527 0.000 0.000 0.298 155 F C 2.529 178.413 175.800 0.140 0.000 1.146 155 F CA 1.119 59.176 58.000 0.095 0.000 1.464 155 F CB -0.154 38.840 39.000 -0.009 0.000 1.101 155 F HN 0.237 nan 8.300 nan 0.000 0.585 156 L N -0.540 120.840 121.223 0.262 0.000 2.275 156 L HA -0.041 4.299 4.340 0.000 0.000 0.215 156 L C 0.671 177.735 176.870 0.322 0.000 1.119 156 L CA 1.439 56.408 54.840 0.216 0.000 0.790 156 L CB -0.368 41.828 42.059 0.228 0.000 0.919 156 L HN -0.027 nan 8.230 nan 0.000 0.443 157 D N -1.519 118.989 120.400 0.180 0.000 2.457 157 D HA 0.248 4.888 4.640 0.000 0.000 0.240 157 D C -2.036 173.954 176.300 -0.517 0.000 1.041 157 D CA -1.838 52.126 54.000 -0.060 0.000 0.861 157 D CB 2.482 43.282 40.800 0.000 0.000 1.394 157 D HN -0.137 nan 8.370 nan 0.000 0.473 158 P HA -0.076 nan 4.420 nan 0.000 0.230 158 P C 0.951 177.973 177.300 -0.464 0.000 1.158 158 P CA 0.826 63.529 63.100 -0.662 0.000 0.769 158 P CB 0.405 31.900 31.700 -0.341 0.000 0.807 159 Q N -0.700 118.761 119.800 -0.566 0.000 2.297 159 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 159 Q C 1.996 177.644 176.000 -0.588 0.000 0.981 159 Q CA 0.742 56.131 55.803 -0.690 0.000 0.876 159 Q CB -0.678 27.340 28.738 -1.198 0.000 0.921 159 Q HN 0.191 nan 8.270 nan 0.000 0.446 160 I N 0.552 120.816 120.570 -0.510 0.000 2.335 160 I HA -0.260 3.910 4.170 0.000 0.000 0.251 160 I C 1.677 177.695 176.117 -0.164 0.000 1.129 160 I CA 1.147 62.279 61.300 -0.280 0.000 1.402 160 I CB -0.047 37.590 38.000 -0.605 0.000 1.069 160 I HN 0.184 nan 8.210 nan 0.000 0.424 161 I N 0.277 120.753 120.570 -0.157 0.000 2.127 161 I HA -0.327 3.843 4.170 0.000 0.000 0.241 161 I C 2.022 178.167 176.117 0.047 0.000 1.075 161 I CA 1.743 63.035 61.300 -0.012 0.000 1.334 161 I CB -0.605 37.380 38.000 -0.025 0.000 1.040 161 I HN 0.193 nan 8.210 nan 0.000 0.405 162 D N 0.493 120.889 120.400 -0.008 0.000 2.144 162 D HA -0.151 4.489 4.640 0.000 0.000 0.200 162 D C 1.802 178.142 176.300 0.066 0.000 0.978 162 D CA 1.067 55.075 54.000 0.013 0.000 0.833 162 D CB -0.340 40.452 40.800 -0.014 0.000 0.961 162 D HN 0.290 nan 8.370 nan 0.000 0.470 163 D N -0.239 120.238 120.400 0.127 0.000 2.117 163 D HA -0.132 4.508 4.640 0.000 0.000 0.198 163 D C 1.800 178.303 176.300 0.338 0.000 0.982 163 D CA 0.386 54.552 54.000 0.277 0.000 0.828 163 D CB -0.328 40.707 40.800 0.391 0.000 0.967 163 D HN 0.159 nan 8.370 nan 0.000 0.464 164 F N 1.966 121.987 119.950 0.119 0.000 2.146 164 F HA -0.094 4.433 4.527 0.000 0.000 0.298 164 F C 2.194 177.901 175.800 -0.156 0.000 1.096 164 F CA 1.255 59.204 58.000 -0.084 0.000 1.275 164 F CB -0.135 38.859 39.000 -0.010 0.000 1.008 164 F HN -0.213 nan 8.300 nan 0.000 0.480 165 K N 0.034 120.361 120.400 -0.122 0.000 2.063 165 K HA -0.207 4.113 4.320 0.000 0.000 0.208 165 K C 1.711 178.150 176.600 -0.268 0.000 1.048 165 K CA 2.028 58.170 56.287 -0.242 0.000 0.928 165 K CB -0.304 32.149 32.500 -0.078 0.000 0.713 165 K HN 0.199 nan 8.250 nan 0.000 0.442 166 D N -0.510 119.804 120.400 -0.144 0.000 2.149 166 D HA -0.154 4.486 4.640 0.000 0.000 0.201 166 D C 1.661 177.837 176.300 -0.206 0.000 0.972 166 D CA 0.789 54.719 54.000 -0.116 0.000 0.835 166 D CB -0.272 40.525 40.800 -0.006 0.000 0.966 166 D HN 0.297 nan 8.370 nan 0.000 0.476 167 Y N 1.938 121.978 120.300 -0.433 0.000 2.145 167 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 167 Y C 2.212 177.659 175.900 -0.755 0.000 1.145 167 Y CA 1.712 59.420 58.100 -0.653 0.000 1.148 167 Y CB -0.623 37.079 38.460 -1.264 0.000 0.981 167 Y HN -0.063 nan 8.280 nan 0.000 0.507 168 A N 0.205 122.281 122.820 -1.241 0.000 1.908 168 A HA -0.248 4.072 4.320 0.000 0.000 0.218 168 A C 2.107 178.742 177.584 -1.582 0.000 1.181 168 A CA 2.064 53.139 52.037 -1.603 0.000 0.627 168 A CB -1.171 16.946 19.000 -1.471 0.000 0.818 168 A HN 0.635 nan 8.150 nan 0.000 0.445 169 D N -0.151 119.746 120.400 -0.839 0.000 2.123 169 D HA -0.166 4.474 4.640 0.000 0.000 0.196 169 D C 1.778 177.808 176.300 -0.451 0.000 0.992 169 D CA 1.539 55.266 54.000 -0.455 0.000 0.833 169 D CB -0.372 40.350 40.800 -0.129 0.000 0.954 169 D HN 0.283 nan 8.370 nan 0.000 0.455 170 L N 0.402 121.362 121.223 -0.438 0.000 2.046 170 L HA -0.109 4.231 4.340 0.000 0.000 0.208 170 L C 2.500 179.094 176.870 -0.460 0.000 1.077 170 L CA 1.578 56.221 54.840 -0.330 0.000 0.747 170 L CB -0.789 41.140 42.059 -0.217 0.000 0.896 170 L HN 0.163 nan 8.230 nan 0.000 0.432 171 C N -0.637 118.260 119.300 -0.672 0.000 2.432 171 C HA -0.152 4.308 4.460 0.000 0.000 0.277 171 C C 2.516 177.257 174.990 -0.414 0.000 1.249 171 C CA 0.600 59.326 59.018 -0.487 0.000 1.725 171 C CB -1.330 25.958 27.740 -0.753 0.000 2.028 171 C HN 0.571 nan 8.230 nan 0.000 0.477 172 F N 1.231 120.737 119.950 -0.741 0.000 2.134 172 F HA -0.087 4.440 4.527 0.000 0.000 0.299 172 F C 2.437 177.936 175.800 -0.502 0.000 1.097 172 F CA 1.491 59.004 58.000 -0.812 0.000 1.264 172 F CB -1.348 36.718 39.000 -1.558 0.000 1.001 172 F HN 0.384 nan 8.300 nan 0.000 0.479 173 E N 0.244 120.303 120.200 -0.235 0.000 2.077 173 E HA -0.193 4.157 4.350 0.000 0.000 0.193 173 E C 1.917 178.492 176.600 -0.040 0.000 0.989 173 E CA 1.399 57.823 56.400 0.040 0.000 0.800 173 E CB 0.057 29.781 29.700 0.040 0.000 0.746 173 E HN 0.275 nan 8.360 nan 0.000 0.452 174 E N -0.734 119.295 120.200 -0.286 0.000 2.170 174 E HA -0.067 4.283 4.350 0.000 0.000 0.191 174 E C 1.350 177.771 176.600 -0.300 0.000 0.981 174 E CA 0.724 56.852 56.400 -0.453 0.000 0.830 174 E CB 0.126 29.145 29.700 -1.135 0.000 0.775 174 E HN 0.356 nan 8.360 nan 0.000 0.470 175 F N -1.075 119.024 119.950 0.248 0.000 2.767 175 F HA 0.319 4.846 4.527 0.000 0.000 0.323 175 F C 2.029 178.033 175.800 0.341 0.000 1.091 175 F CA 0.026 58.208 58.000 0.305 0.000 1.192 175 F CB -0.189 38.990 39.000 0.298 0.000 1.056 175 F HN -0.042 nan 8.300 nan 0.000 0.571 176 G N -0.139 108.972 108.800 0.518 0.000 2.598 176 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 176 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 176 G C 1.243 176.308 174.900 0.274 0.000 1.131 176 G CA 0.637 46.044 45.100 0.512 0.000 0.785 176 G HN 0.145 nan 8.290 nan 0.000 0.539 177 D N 0.466 121.004 120.400 0.230 0.000 2.218 177 D HA -0.028 4.612 4.640 0.000 0.000 0.204 177 D C 2.303 178.676 176.300 0.122 0.000 0.976 177 D CA 0.995 55.090 54.000 0.157 0.000 0.853 177 D CB 0.283 41.171 40.800 0.147 0.000 0.939 177 D HN 0.307 nan 8.370 nan 0.000 0.481 178 S N -0.722 115.066 115.700 0.148 0.000 2.564 178 S HA 0.104 4.574 4.470 0.000 0.000 0.231 178 S C 0.748 175.354 174.600 0.010 0.000 1.067 178 S CA -0.307 57.946 58.200 0.088 0.000 0.908 178 S CB 1.487 64.763 63.200 0.126 0.000 0.809 178 S HN -0.070 nan 8.310 nan 0.000 0.491 179 V N 3.735 123.634 119.914 -0.024 0.000 2.406 179 V HA 0.315 4.435 4.120 0.000 0.000 0.272 179 V C 0.464 176.358 176.094 -0.334 0.000 1.043 179 V CA -0.012 62.098 62.300 -0.316 0.000 0.915 179 V CB 1.288 32.681 31.823 -0.716 0.000 0.988 179 V HN 0.172 nan 8.190 nan 0.000 0.466 180 K N 3.860 124.015 120.400 -0.408 0.000 2.402 180 K HA 0.267 4.587 4.320 0.000 0.000 0.204 180 K C -0.874 175.249 176.600 -0.794 0.000 1.056 180 K CA 0.189 56.211 56.287 -0.442 0.000 1.069 180 K CB 0.683 32.937 32.500 -0.409 0.000 0.888 180 K HN 0.636 nan 8.250 nan 0.000 0.546 181 Y N -0.359 119.541 120.300 -0.667 0.000 2.322 181 Y HA 0.290 4.840 4.550 0.000 0.000 0.324 181 Y C -0.941 174.650 175.900 -0.515 0.000 1.027 181 Y CA -1.021 56.713 58.100 -0.611 0.000 1.179 181 Y CB 1.043 38.756 38.460 -1.244 0.000 1.136 181 Y HN -0.093 nan 8.280 nan 0.000 0.449 182 W N 4.786 126.101 121.300 0.025 0.000 2.632 182 W HA 0.713 5.373 4.660 0.000 0.000 0.328 182 W C -1.294 175.266 176.519 0.068 0.000 1.044 182 W CA -0.780 56.546 57.345 -0.033 0.000 1.225 182 W CB 1.455 30.785 29.460 -0.218 0.000 1.396 182 W HN 0.116 nan 8.180 nan 0.000 0.499 183 L N 2.985 124.404 121.223 0.327 0.000 2.329 183 L HA 0.359 4.699 4.340 0.000 0.000 0.279 183 L C 1.233 178.251 176.870 0.246 0.000 1.014 183 L CA -0.389 54.583 54.840 0.220 0.000 0.814 183 L CB 1.198 43.365 42.059 0.181 0.000 1.257 183 L HN 0.727 nan 8.230 nan 0.000 0.424 184 T N 0.754 115.460 114.554 0.252 0.000 2.739 184 T HA 0.241 4.591 4.350 0.000 0.000 0.246 184 T C 0.824 175.786 174.700 0.438 0.000 1.058 184 T CA 0.493 62.824 62.100 0.385 0.000 1.184 184 T CB 0.092 69.261 68.868 0.501 0.000 0.887 184 T HN 0.312 nan 8.240 nan 0.000 0.408 185 I N 2.297 123.043 120.570 0.292 0.000 2.406 185 I HA 0.376 4.546 4.170 0.000 0.000 0.290 185 I C -0.617 175.513 176.117 0.021 0.000 0.999 185 I CA -1.009 60.419 61.300 0.215 0.000 1.124 185 I CB 1.709 39.769 38.000 0.100 0.000 1.289 185 I HN 0.183 nan 8.210 nan 0.000 0.441 186 N N 5.966 124.605 118.700 -0.103 0.000 2.452 186 N HA 0.036 4.776 4.740 0.000 0.000 0.266 186 N C -0.713 174.690 175.510 -0.178 0.000 1.209 186 N CA 0.495 53.332 53.050 -0.354 0.000 0.929 186 N CB 0.334 38.119 38.487 -1.170 0.000 1.063 186 N HN 0.490 nan 8.380 nan 0.000 0.472 187 Q N 2.152 121.855 119.800 -0.163 0.000 2.391 187 Q HA -0.216 4.124 4.340 0.000 0.000 0.351 187 Q C 0.531 176.400 176.000 -0.218 0.000 1.308 187 Q CA 0.148 55.879 55.803 -0.119 0.000 1.007 187 Q CB -0.868 27.892 28.738 0.036 0.000 1.115 187 Q HN 0.718 nan 8.270 nan 0.000 0.302 188 L N 0.841 121.770 121.223 -0.490 0.000 2.127 188 L HA -0.231 4.109 4.340 0.000 0.000 0.211 188 L C 1.989 178.199 176.870 -1.101 0.000 1.089 188 L CA 1.863 56.154 54.840 -0.915 0.000 0.757 188 L CB -0.426 40.714 42.059 -1.532 0.000 0.899 188 L HN 0.654 nan 8.230 nan 0.000 0.434 189 Y N 0.061 119.798 120.300 -0.939 0.000 2.352 189 Y HA -0.227 4.323 4.550 0.000 0.000 0.292 189 Y C 2.618 178.319 175.900 -0.333 0.000 1.136 189 Y CA 1.588 59.375 58.100 -0.521 0.000 1.227 189 Y CB 0.069 38.289 38.460 -0.401 0.000 0.991 189 Y HN 0.091 nan 8.280 nan 0.000 0.545 190 S N -0.896 114.665 115.700 -0.232 0.000 2.362 190 S HA -0.134 4.336 4.470 0.000 0.000 0.221 190 S C 2.057 176.353 174.600 -0.506 0.000 1.032 190 S CA 1.204 59.233 58.200 -0.284 0.000 0.973 190 S CB -0.570 62.490 63.200 -0.232 0.000 0.849 190 S HN 0.290 nan 8.310 nan 0.000 0.465 191 V N 3.005 122.572 119.914 -0.579 0.000 2.295 191 V HA -0.096 4.024 4.120 0.000 0.000 0.246 191 V C -0.797 175.146 176.094 -0.252 0.000 1.049 191 V CA 1.707 63.715 62.300 -0.487 0.000 1.024 191 V CB -1.823 29.750 31.823 -0.416 0.000 0.648 191 V HN 0.311 nan 8.190 nan 0.000 0.447 192 P HA -0.152 nan 4.420 nan 0.000 0.215 192 P C 1.916 179.116 177.300 -0.165 0.000 1.153 192 P CA 2.426 65.387 63.100 -0.232 0.000 0.853 192 P CB -0.220 31.280 31.700 -0.332 0.000 0.788 193 T N -3.177 111.203 114.554 -0.289 0.000 2.866 193 T HA 0.061 4.411 4.350 0.000 0.000 0.250 193 T C 1.871 176.466 174.700 -0.175 0.000 1.033 193 T CA 0.513 62.469 62.100 -0.240 0.000 1.145 193 T CB -0.609 68.025 68.868 -0.390 0.000 0.866 193 T HN 0.008 nan 8.240 nan 0.000 0.434 194 R N 0.909 121.281 120.500 -0.214 0.000 2.161 194 R HA 0.269 4.610 4.340 0.000 0.000 0.213 194 R C 2.819 178.947 176.300 -0.287 0.000 1.055 194 R CA 0.880 56.857 56.100 -0.204 0.000 0.996 194 R CB -0.375 29.795 30.300 -0.217 0.000 0.901 194 R HN 0.542 nan 8.270 nan 0.000 0.456 195 G N -0.851 107.755 108.800 -0.323 0.000 2.492 195 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 195 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 195 G C 0.660 175.272 174.900 -0.481 0.000 1.147 195 G CA 0.334 45.165 45.100 -0.447 0.000 0.809 195 G HN 0.265 nan 8.290 nan 0.000 0.533 196 Y N -0.519 119.628 120.300 -0.254 0.000 2.527 196 Y HA 0.351 4.901 4.550 0.000 0.000 0.247 196 Y C 2.125 177.918 175.900 -0.177 0.000 1.138 196 Y CA -0.134 57.846 58.100 -0.199 0.000 1.228 196 Y CB 0.991 39.356 38.460 -0.158 0.000 1.252 196 Y HN 0.171 nan 8.280 nan 0.000 0.531 197 G N -0.396 108.368 108.800 -0.060 0.000 2.710 197 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 197 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 197 G C 1.506 176.348 174.900 -0.097 0.000 1.345 197 G CA 0.641 45.690 45.100 -0.086 0.000 0.812 197 G HN 0.226 nan 8.290 nan 0.000 0.606 198 S N -0.105 115.537 115.700 -0.097 0.000 2.501 198 S HA 0.438 4.908 4.470 0.000 0.000 0.220 198 S C 1.662 176.204 174.600 -0.096 0.000 0.997 198 S CA 1.240 59.394 58.200 -0.077 0.000 0.919 198 S CB 0.298 63.474 63.200 -0.040 0.000 0.778 198 S HN 1.788 nan 8.310 nan 0.000 0.523 199 A N 0.677 123.407 122.820 -0.151 0.000 2.860 199 A HA -0.149 4.171 4.320 0.000 0.000 0.267 199 A C 1.058 178.588 177.584 -0.090 0.000 1.421 199 A CA 1.116 53.040 52.037 -0.188 0.000 0.831 199 A CB -2.663 16.220 19.000 -0.194 0.000 1.041 199 A HN 0.589 nan 8.150 nan 0.000 0.623 200 L N -1.165 120.015 121.223 -0.071 0.000 2.313 200 L HA 0.074 4.414 4.340 0.000 0.000 0.214 200 L C 0.625 177.516 176.870 0.034 0.000 1.119 200 L CA 0.858 55.729 54.840 0.052 0.000 0.809 200 L CB -0.139 41.955 42.059 0.058 0.000 0.933 200 L HN 0.461 nan 8.230 nan 0.000 0.449 201 D N -0.825 119.355 120.400 -0.367 0.000 2.374 201 D HA 0.478 5.118 4.640 0.000 0.000 0.239 201 D C -0.198 175.073 176.300 -1.715 0.000 0.991 201 D CA -0.390 53.153 54.000 -0.762 0.000 0.960 201 D CB 1.443 41.981 40.800 -0.437 0.000 1.284 201 D HN -0.038 nan 8.370 nan 0.000 0.512 202 A N 1.446 122.817 122.820 -2.415 0.000 2.531 202 A HA 0.262 4.582 4.320 0.000 0.000 0.236 202 A C -1.478 175.514 177.584 -0.986 0.000 1.062 202 A CA -0.440 50.470 52.037 -1.878 0.000 0.760 202 A CB 0.010 17.847 19.000 -1.938 0.000 0.995 202 A HN 0.448 nan 8.150 nan 0.000 0.501 203 P HA 0.111 nan 4.420 nan 0.000 0.245 203 P C 0.718 177.852 177.300 -0.277 0.000 1.206 203 P CA 1.049 63.866 63.100 -0.473 0.000 0.781 203 P CB 0.202 31.736 31.700 -0.277 0.000 0.994 204 G N 0.598 109.084 108.800 -0.523 0.000 2.255 204 G HA2 -0.217 3.744 3.960 0.000 0.000 0.239 204 G HA3 -0.217 3.744 3.960 0.000 0.000 0.239 204 G C -0.205 174.509 174.900 -0.310 0.000 1.083 204 G CA -0.555 44.382 45.100 -0.272 0.000 0.826 204 G HN 0.332 nan 8.290 nan 0.000 0.493 205 R N -0.768 119.436 120.500 -0.494 0.000 2.540 205 R HA 0.836 5.176 4.340 0.000 0.000 0.287 205 R C 0.608 176.719 176.300 -0.314 0.000 0.980 205 R CA 0.138 55.927 56.100 -0.518 0.000 0.966 205 R CB 1.606 31.561 30.300 -0.576 0.000 1.106 205 R HN 0.975 nan 8.270 nan 0.000 0.480 206 c N -1.679 116.775 118.600 -0.243 0.000 3.249 206 c HA 0.473 5.043 4.570 0.000 0.000 0.350 206 c C -0.354 173.669 174.090 -0.111 0.000 1.431 206 c CA -1.085 55.157 56.329 -0.146 0.000 1.209 206 c CB 1.147 43.575 42.510 -0.136 0.000 1.546 206 c HN 0.723 nan 8.230 nan 0.000 0.450 207 S N 2.055 117.713 115.700 -0.070 0.000 2.585 207 S HA 0.363 4.833 4.470 0.000 0.000 0.273 207 S C -1.679 172.893 174.600 -0.048 0.000 1.339 207 S CA -0.184 57.988 58.200 -0.047 0.000 1.028 207 S CB 1.040 64.226 63.200 -0.023 0.000 0.906 207 S HN 0.762 nan 8.310 nan 0.000 0.528 208 P HA -0.099 nan 4.420 nan 0.000 0.216 208 P C 1.526 178.813 177.300 -0.021 0.000 1.150 208 P CA 1.251 64.334 63.100 -0.027 0.000 0.837 208 P CB -0.213 31.477 31.700 -0.016 0.000 0.786 209 T N -4.708 109.837 114.554 -0.016 0.000 3.081 209 T HA 0.050 4.400 4.350 0.000 0.000 0.255 209 T C 1.680 176.371 174.700 -0.016 0.000 1.113 209 T CA 0.259 62.353 62.100 -0.011 0.000 1.082 209 T CB -1.100 67.765 68.868 -0.005 0.000 0.939 209 T HN -0.144 nan 8.240 nan 0.000 0.506 210 V N 1.366 121.264 119.914 -0.026 0.000 2.323 210 V HA 0.084 4.204 4.120 0.000 0.000 0.244 210 V C 0.769 176.842 176.094 -0.035 0.000 1.041 210 V CA 1.607 63.887 62.300 -0.033 0.000 1.025 210 V CB -0.298 31.496 31.823 -0.047 0.000 0.656 210 V HN 0.607 nan 8.190 nan 0.000 0.451 211 D N -2.080 118.294 120.400 -0.044 0.000 2.591 211 D HA 0.240 4.880 4.640 0.000 0.000 0.222 211 D C -2.459 173.817 176.300 -0.040 0.000 1.360 211 D CA -1.493 52.481 54.000 -0.044 0.000 0.967 211 D CB 2.050 42.809 40.800 -0.069 0.000 1.456 211 D HN -0.039 nan 8.370 nan 0.000 0.588 212 P HA -0.016 nan 4.420 nan 0.000 0.225 212 P C 1.033 178.340 177.300 0.012 0.000 1.148 212 P CA 0.657 63.755 63.100 -0.004 0.000 0.779 212 P CB 0.453 32.156 31.700 0.005 0.000 0.780 213 S N -1.687 114.017 115.700 0.007 0.000 2.489 213 S HA -0.036 4.434 4.470 0.000 0.000 0.228 213 S C 0.895 175.526 174.600 0.052 0.000 0.995 213 S CA 0.200 58.436 58.200 0.059 0.000 0.934 213 S CB -0.816 62.411 63.200 0.045 0.000 0.771 213 S HN 0.209 nan 8.310 nan 0.000 0.522 214 c N 2.704 121.270 118.600 -0.058 0.000 2.611 214 c HA 0.039 4.609 4.570 0.000 0.000 0.416 214 c C 1.882 175.991 174.090 0.031 0.000 1.366 214 c CA -0.542 55.728 56.329 -0.099 0.000 1.761 214 c CB -1.177 41.219 42.510 -0.190 0.000 2.619 214 c HN 0.727 nan 8.230 nan 0.000 0.606 215 Y N 1.298 121.629 120.300 0.053 0.000 2.516 215 Y HA 0.438 4.988 4.550 0.000 0.000 0.291 215 Y C 0.703 176.617 175.900 0.023 0.000 1.131 215 Y CA 0.622 58.762 58.100 0.066 0.000 1.281 215 Y CB -0.305 38.213 38.460 0.098 0.000 1.013 215 Y HN 0.794 nan 8.280 nan 0.000 0.554 216 A N -0.906 121.650 122.820 -0.441 0.000 2.490 216 A HA 0.712 5.032 4.320 0.000 0.000 0.292 216 A C -0.297 177.069 177.584 -0.363 0.000 1.047 216 A CA -0.305 51.542 52.037 -0.317 0.000 0.632 216 A CB 0.416 19.262 19.000 -0.256 0.000 1.323 216 A HN 1.153 nan 8.150 nan 0.000 0.448 217 G N -0.301 108.384 108.800 -0.191 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 -1.701 173.162 174.900 -0.061 0.000 1.293 217 G CA 0.032 45.052 45.100 -0.133 0.000 0.964 217 G HN 1.936 nan 8.290 nan 0.000 0.531 218 N N -0.655 118.029 118.700 -0.026 0.000 2.752 218 N HA 0.340 5.080 4.740 0.000 0.000 0.268 218 N C 0.696 176.210 175.510 0.007 0.000 1.190 218 N CA 0.170 53.218 53.050 -0.003 0.000 0.897 218 N CB 1.533 40.029 38.487 0.014 0.000 1.515 218 N HN 0.419 nan 8.380 nan 0.000 0.567 219 S N 0.656 116.349 115.700 -0.011 0.000 2.481 219 S HA -0.028 4.442 4.470 0.000 0.000 0.231 219 S C 1.482 176.068 174.600 -0.024 0.000 0.996 219 S CA 0.665 58.845 58.200 -0.033 0.000 0.942 219 S CB 0.225 63.387 63.200 -0.064 0.000 0.768 219 S HN 0.564 nan 8.310 nan 0.000 0.520 220 S N 0.922 116.656 115.700 0.056 0.000 2.439 220 S HA -0.025 4.445 4.470 0.000 0.000 0.224 220 S C 2.209 176.930 174.600 0.202 0.000 1.029 220 S CA 1.269 59.575 58.200 0.176 0.000 0.946 220 S CB -0.044 63.323 63.200 0.278 0.000 0.797 220 S HN 0.838 nan 8.310 nan 0.000 0.504 221 T N -0.468 114.160 114.554 0.125 0.000 3.026 221 T HA 0.257 4.607 4.350 0.000 0.000 0.245 221 T C 1.398 176.151 174.700 0.088 0.000 1.004 221 T CA -0.025 62.160 62.100 0.142 0.000 1.069 221 T CB -0.219 68.690 68.868 0.068 0.000 1.005 221 T HN 0.193 nan 8.240 nan 0.000 0.472 222 E N 2.225 122.444 120.200 0.032 0.000 2.106 222 E HA -0.027 4.323 4.350 0.000 0.000 0.192 222 E C -0.730 175.801 176.600 -0.114 0.000 0.984 222 E CA 1.115 57.504 56.400 -0.018 0.000 0.806 222 E CB -1.047 28.698 29.700 0.075 0.000 0.750 222 E HN 0.450 nan 8.360 nan 0.000 0.458 223 P HA -0.184 nan 4.420 nan 0.000 0.216 223 P C 0.752 177.974 177.300 -0.131 0.000 1.150 223 P CA 1.286 64.272 63.100 -0.189 0.000 0.843 223 P CB -0.083 31.462 31.700 -0.259 0.000 0.787 224 Y N -1.153 119.208 120.300 0.102 0.000 2.220 224 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 224 Y C 2.343 178.230 175.900 -0.021 0.000 1.129 224 Y CA 0.802 58.962 58.100 0.101 0.000 1.161 224 Y CB -1.314 37.102 38.460 -0.074 0.000 0.997 224 Y HN -0.105 nan 8.280 nan 0.000 0.522 225 I N -1.096 119.471 120.570 -0.006 0.000 2.179 225 I HA -0.277 3.893 4.170 0.000 0.000 0.242 225 I C 2.147 178.083 176.117 -0.302 0.000 1.088 225 I CA 1.134 62.313 61.300 -0.202 0.000 1.357 225 I CB -0.603 37.298 38.000 -0.165 0.000 1.051 225 I HN 0.010 nan 8.210 nan 0.000 0.409 226 V N 0.980 120.745 119.914 -0.248 0.000 2.358 226 V HA -0.275 3.845 4.120 0.000 0.000 0.246 226 V C 2.716 178.758 176.094 -0.087 0.000 1.047 226 V CA 1.929 64.086 62.300 -0.238 0.000 1.035 226 V CB -1.004 30.447 31.823 -0.620 0.000 0.658 226 V HN 0.495 nan 8.190 nan 0.000 0.452 227 A N -0.643 122.142 122.820 -0.059 0.000 1.940 227 A HA -0.316 4.004 4.320 0.000 0.000 0.219 227 A C 2.095 179.812 177.584 0.222 0.000 1.176 227 A CA 2.411 54.467 52.037 0.032 0.000 0.631 227 A CB -0.824 18.097 19.000 -0.133 0.000 0.814 227 A HN 0.718 nan 8.150 nan 0.000 0.446 228 H N -1.014 118.119 119.070 0.106 0.000 2.357 228 H HA -0.113 4.443 4.556 0.000 0.000 0.301 228 H C 1.903 177.343 175.328 0.188 0.000 1.082 228 H CA 2.233 58.367 56.048 0.144 0.000 1.342 228 H CB -0.320 29.409 29.762 -0.055 0.000 1.389 228 H HN 0.764 nan 8.280 nan 0.000 0.511 229 H N -0.652 118.561 119.070 0.238 0.000 2.389 229 H HA -0.100 4.456 4.556 0.000 0.000 0.299 229 H C 2.277 177.761 175.328 0.259 0.000 1.081 229 H CA 0.912 57.078 56.048 0.197 0.000 1.345 229 H CB 0.223 30.100 29.762 0.191 0.000 1.393 229 H HN 0.489 nan 8.280 nan 0.000 0.520 230 Q N 0.571 120.581 119.800 0.351 0.000 2.061 230 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 230 Q C 2.405 178.545 176.000 0.234 0.000 0.984 230 Q CA 1.236 57.162 55.803 0.205 0.000 0.846 230 Q CB -0.063 28.617 28.738 -0.096 0.000 0.902 230 Q HN 0.483 nan 8.270 nan 0.000 0.421 231 L N 0.330 121.696 121.223 0.238 0.000 2.042 231 L HA -0.235 4.105 4.340 0.000 0.000 0.210 231 L C 2.327 179.364 176.870 0.277 0.000 1.076 231 L CA 1.030 56.029 54.840 0.265 0.000 0.749 231 L CB -0.404 41.833 42.059 0.297 0.000 0.893 231 L HN 0.259 nan 8.230 nan 0.000 0.432 232 L N -0.762 120.595 121.223 0.224 0.000 2.046 232 L HA -0.189 4.151 4.340 0.000 0.000 0.208 232 L C 2.845 179.840 176.870 0.208 0.000 1.077 232 L CA 1.161 56.115 54.840 0.191 0.000 0.747 232 L CB -0.781 41.369 42.059 0.151 0.000 0.896 232 L HN 0.241 nan 8.230 nan 0.000 0.432 233 A N -0.303 122.678 122.820 0.269 0.000 1.898 233 A HA -0.278 4.042 4.320 0.000 0.000 0.216 233 A C 2.132 179.973 177.584 0.427 0.000 1.181 233 A CA 1.801 54.042 52.037 0.342 0.000 0.620 233 A CB -0.879 18.332 19.000 0.352 0.000 0.819 233 A HN 0.577 nan 8.150 nan 0.000 0.442 234 H N 0.165 119.427 119.070 0.320 0.000 2.289 234 H HA -0.074 4.482 4.556 0.000 0.000 0.296 234 H C 2.028 177.473 175.328 0.196 0.000 1.091 234 H CA 2.504 58.725 56.048 0.287 0.000 1.274 234 H CB -0.290 29.579 29.762 0.177 0.000 1.364 234 H HN 0.365 nan 8.280 nan 0.000 0.490 235 A N 0.166 122.988 122.820 0.004 0.000 1.930 235 A HA -0.098 4.222 4.320 0.000 0.000 0.217 235 A C 2.306 179.857 177.584 -0.055 0.000 1.175 235 A CA 1.626 53.618 52.037 -0.076 0.000 0.627 235 A CB -0.506 18.546 19.000 0.088 0.000 0.815 235 A HN 0.448 nan 8.150 nan 0.000 0.443 236 K N -0.222 120.190 120.400 0.020 0.000 2.097 236 K HA -0.039 4.281 4.320 0.000 0.000 0.206 236 K C 1.620 178.214 176.600 -0.011 0.000 1.049 236 K CA 1.627 57.925 56.287 0.019 0.000 0.933 236 K CB -0.436 32.095 32.500 0.052 0.000 0.717 236 K HN 0.179 nan 8.250 nan 0.000 0.442 237 V N -0.180 119.714 119.914 -0.033 0.000 2.379 237 V HA -0.176 3.944 4.120 0.000 0.000 0.245 237 V C 2.131 178.211 176.094 -0.023 0.000 1.044 237 V CA 1.462 63.722 62.300 -0.067 0.000 1.036 237 V CB -0.108 31.597 31.823 -0.196 0.000 0.664 237 V HN 0.127 nan 8.190 nan 0.000 0.453 238 V N 0.555 120.388 119.914 -0.135 0.000 2.407 238 V HA -0.291 3.829 4.120 0.000 0.000 0.248 238 V C 2.245 178.327 176.094 -0.019 0.000 1.055 238 V CA 2.444 64.684 62.300 -0.099 0.000 1.049 238 V CB -0.653 31.049 31.823 -0.202 0.000 0.662 238 V HN 0.694 nan 8.190 nan 0.000 0.455 239 D N -0.246 120.135 120.400 -0.031 0.000 2.144 239 D HA -0.182 4.458 4.640 0.000 0.000 0.200 239 D C 1.992 178.292 176.300 -0.000 0.000 0.978 239 D CA 1.103 55.093 54.000 -0.018 0.000 0.833 239 D CB -0.067 40.721 40.800 -0.019 0.000 0.961 239 D HN 0.300 nan 8.370 nan 0.000 0.470 240 L N -0.323 120.921 121.223 0.035 0.000 2.017 240 L HA -0.141 4.199 4.340 0.000 0.000 0.208 240 L C 2.037 178.974 176.870 0.112 0.000 1.073 240 L CA 1.668 56.559 54.840 0.085 0.000 0.745 240 L CB -1.134 41.011 42.059 0.143 0.000 0.894 240 L HN 0.185 nan 8.230 nan 0.000 0.432 241 Y N 0.554 120.790 120.300 -0.107 0.000 2.145 241 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 241 Y C 2.632 178.413 175.900 -0.199 0.000 1.145 241 Y CA 2.006 59.880 58.100 -0.376 0.000 1.148 241 Y CB -0.146 37.862 38.460 -0.753 0.000 0.981 241 Y HN 0.162 nan 8.280 nan 0.000 0.507 242 R N -0.186 120.237 120.500 -0.129 0.000 2.193 242 R HA -0.045 4.295 4.340 0.000 0.000 0.213 242 R C 2.027 178.229 176.300 -0.164 0.000 1.055 242 R CA 1.149 57.147 56.100 -0.170 0.000 0.995 242 R CB -0.061 30.206 30.300 -0.056 0.000 0.893 242 R HN 0.346 nan 8.270 nan 0.000 0.459 243 K N -0.263 120.061 120.400 -0.126 0.000 2.202 243 K HA 0.066 4.386 4.320 0.000 0.000 0.201 243 K C 1.144 177.648 176.600 -0.161 0.000 1.051 243 K CA 0.648 56.864 56.287 -0.117 0.000 0.977 243 K CB 0.261 32.713 32.500 -0.080 0.000 0.792 243 K HN 0.018 nan 8.250 nan 0.000 0.469 244 N N -0.762 117.812 118.700 -0.211 0.000 2.294 244 N HA 0.047 4.787 4.740 0.000 0.000 0.186 244 N C -0.078 175.038 175.510 -0.656 0.000 1.107 244 N CA 0.565 53.381 53.050 -0.390 0.000 0.884 244 N CB 0.630 38.877 38.487 -0.400 0.000 1.030 244 N HN 0.110 nan 8.380 nan 0.000 0.482 245 Y N -0.741 119.360 120.300 -0.333 0.000 2.715 245 Y HA 0.250 4.800 4.550 0.000 0.000 0.255 245 Y C 1.729 177.168 175.900 -0.769 0.000 1.139 245 Y CA -0.309 57.451 58.100 -0.566 0.000 1.151 245 Y CB 0.476 38.468 38.460 -0.780 0.000 1.201 245 Y HN -0.114 nan 8.280 nan 0.000 0.556 246 T N -0.307 114.020 114.554 -0.378 0.000 2.881 246 T HA -0.205 4.145 4.350 0.000 0.000 0.270 246 T C 2.053 176.617 174.700 -0.228 0.000 1.068 246 T CA 2.138 64.054 62.100 -0.307 0.000 1.131 246 T CB -0.225 68.539 68.868 -0.174 0.000 0.871 246 T HN 0.664 nan 8.240 nan 0.000 0.479 247 H N 0.270 119.245 119.070 -0.157 0.000 2.457 247 H HA -0.005 4.551 4.556 0.000 0.000 0.297 247 H C 1.821 177.113 175.328 -0.060 0.000 1.092 247 H CA 1.189 57.180 56.048 -0.095 0.000 1.309 247 H CB -0.513 29.198 29.762 -0.086 0.000 1.382 247 H HN 0.514 nan 8.280 nan 0.000 0.535 248 Q N 0.597 120.069 119.800 -0.547 0.000 2.435 248 Q HA 0.073 4.413 4.340 0.000 0.000 0.207 248 Q C 1.070 176.990 176.000 -0.134 0.000 0.956 248 Q CA 0.449 56.088 55.803 -0.273 0.000 0.917 248 Q CB 0.262 28.848 28.738 -0.254 0.000 0.997 248 Q HN 0.791 nan 8.270 nan 0.000 0.497 249 G N 0.713 109.424 108.800 -0.149 0.000 2.221 249 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 249 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 249 G C 0.190 175.036 174.900 -0.090 0.000 1.041 249 G CA 0.086 45.129 45.100 -0.095 0.000 0.807 249 G HN 0.510 nan 8.290 nan 0.000 0.502 250 G N -1.207 107.573 108.800 -0.033 0.000 2.887 250 G HA2 0.764 4.724 3.960 0.000 0.000 0.277 250 G HA3 0.764 4.724 3.960 0.000 0.000 0.277 250 G C -0.439 174.534 174.900 0.122 0.000 1.346 250 G CA -0.828 44.267 45.100 -0.008 0.000 1.058 250 G HN 0.396 nan 8.290 nan 0.000 0.535 251 K N -0.811 119.620 120.400 0.052 0.000 2.426 251 K HA 0.622 4.942 4.320 0.000 0.000 0.251 251 K C -1.472 175.308 176.600 0.301 0.000 0.941 251 K CA -0.582 55.834 56.287 0.215 0.000 0.808 251 K CB 3.036 35.654 32.500 0.197 0.000 1.265 251 K HN 0.396 nan 8.250 nan 0.000 0.432 252 I N 0.130 120.842 120.570 0.238 0.000 2.769 252 I HA 0.700 4.870 4.170 0.000 0.000 0.298 252 I C -1.064 174.931 176.117 -0.204 0.000 1.128 252 I CA -0.282 61.020 61.300 0.004 0.000 1.031 252 I CB 2.229 40.050 38.000 -0.299 0.000 1.235 252 I HN 0.769 nan 8.210 nan 0.000 0.423 253 G N 5.212 113.763 108.800 -0.415 0.000 2.623 253 G HA2 0.564 4.524 3.960 0.000 0.000 0.290 253 G HA3 0.564 4.524 3.960 0.000 0.000 0.290 253 G C -3.334 171.503 174.900 -0.104 0.000 1.437 253 G CA -0.906 43.967 45.100 -0.378 0.000 0.798 253 G HN 0.351 nan 8.290 nan 0.000 0.488 254 P HA 0.398 nan 4.420 nan 0.000 0.276 254 P C -0.468 176.764 177.300 -0.112 0.000 1.261 254 P CA -0.044 62.994 63.100 -0.103 0.000 0.800 254 P CB 1.400 32.874 31.700 -0.377 0.000 1.066 255 T N 2.024 116.520 114.554 -0.097 0.000 2.797 255 T HA 0.463 4.813 4.350 0.000 0.000 0.279 255 T C 0.160 174.777 174.700 -0.139 0.000 0.991 255 T CA -0.331 61.715 62.100 -0.089 0.000 0.979 255 T CB 0.263 69.081 68.868 -0.083 0.000 0.943 255 T HN 0.243 nan 8.240 nan 0.000 0.444 256 M N 3.088 122.627 119.600 -0.101 0.000 2.404 256 M HA 0.456 4.936 4.480 0.000 0.000 0.338 256 M C -0.224 176.061 176.300 -0.025 0.000 1.150 256 M CA -1.128 54.127 55.300 -0.075 0.000 1.016 256 M CB 1.585 34.204 32.600 0.031 0.000 1.672 256 M HN 0.519 nan 8.290 nan 0.000 0.448 257 I N 3.511 124.071 120.570 -0.016 0.000 2.471 257 I HA 0.205 4.375 4.170 0.000 0.000 0.286 257 I C 0.155 176.416 176.117 0.241 0.000 1.079 257 I CA 0.505 61.854 61.300 0.082 0.000 1.398 257 I CB 0.686 38.737 38.000 0.085 0.000 1.403 257 I HN 0.764 nan 8.210 nan 0.000 0.530 258 T N 5.578 120.300 114.554 0.280 0.000 2.885 258 T HA 0.767 5.117 4.350 0.000 0.000 0.285 258 T C -0.176 174.718 174.700 0.324 0.000 1.019 258 T CA -0.928 61.440 62.100 0.446 0.000 1.010 258 T CB 1.446 70.541 68.868 0.379 0.000 1.022 258 T HN 0.674 nan 8.240 nan 0.000 0.466 259 R N 0.558 121.191 120.500 0.222 0.000 2.771 259 R HA 0.423 4.763 4.340 0.000 0.000 0.274 259 R C -1.108 175.143 176.300 -0.082 0.000 0.987 259 R CA -0.924 55.084 56.100 -0.152 0.000 0.908 259 R CB 2.291 32.058 30.300 -0.888 0.000 1.213 259 R HN 0.757 nan 8.270 nan 0.000 0.468 260 W N 2.506 123.662 121.300 -0.239 0.000 2.332 260 W HA 0.447 5.107 4.660 0.000 0.000 0.351 260 W C -1.244 174.794 176.519 -0.802 0.000 1.195 260 W CA -0.337 56.819 57.345 -0.315 0.000 1.334 260 W CB 1.005 30.466 29.460 0.001 0.000 1.206 260 W HN 0.367 nan 8.180 nan 0.000 0.637 261 F N 2.953 122.436 119.950 -0.780 0.000 2.556 261 F HA 0.516 5.043 4.527 0.000 0.000 0.314 261 F C -0.365 175.002 175.800 -0.722 0.000 1.106 261 F CA -0.743 56.885 58.000 -0.621 0.000 0.911 261 F CB 1.363 40.059 39.000 -0.506 0.000 1.190 261 F HN -0.067 nan 8.300 nan 0.000 0.448 262 L N 3.358 124.468 121.223 -0.188 0.000 2.354 262 L HA 0.628 4.968 4.340 0.000 0.000 0.264 262 L C -2.628 174.333 176.870 0.153 0.000 1.008 262 L CA -2.382 52.434 54.840 -0.038 0.000 0.819 262 L CB 2.767 44.836 42.059 0.017 0.000 1.339 262 L HN 0.286 nan 8.230 nan 0.000 0.420 263 P HA 0.003 nan 4.420 nan 0.000 0.271 263 P C -0.105 177.308 177.300 0.188 0.000 1.220 263 P CA -0.065 63.121 63.100 0.143 0.000 0.768 263 P CB 0.375 32.117 31.700 0.070 0.000 0.848 264 Y N 3.537 123.850 120.300 0.022 0.000 2.256 264 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 264 Y C 0.417 176.196 175.900 -0.202 0.000 1.155 264 Y CA 1.525 59.528 58.100 -0.161 0.000 1.203 264 Y CB 0.156 38.565 38.460 -0.085 0.000 0.980 264 Y HN 0.261 nan 8.280 nan 0.000 0.530 265 N N 0.706 119.358 118.700 -0.080 0.000 2.549 265 N HA 0.067 4.807 4.740 0.000 0.000 0.281 265 N C -0.914 174.565 175.510 -0.052 0.000 1.084 265 N CA -0.057 52.901 53.050 -0.154 0.000 0.862 265 N CB 0.736 39.162 38.487 -0.102 0.000 1.333 265 N HN 0.325 nan 8.380 nan 0.000 0.523 266 D N 1.300 121.660 120.400 -0.066 0.000 2.352 266 D HA -0.046 4.594 4.640 0.000 0.000 0.232 266 D C 0.834 177.123 176.300 -0.018 0.000 1.055 266 D CA 0.435 54.424 54.000 -0.018 0.000 0.891 266 D CB -0.182 40.619 40.800 0.001 0.000 0.897 266 D HN 0.488 nan 8.370 nan 0.000 0.529 267 T N -4.179 110.357 114.554 -0.030 0.000 3.145 267 T HA 0.117 4.467 4.350 0.000 0.000 0.281 267 T C -0.135 174.553 174.700 -0.020 0.000 1.003 267 T CA -0.664 61.422 62.100 -0.024 0.000 0.901 267 T CB 0.076 68.927 68.868 -0.028 0.000 1.112 267 T HN -0.032 nan 8.240 nan 0.000 0.535 268 D N 1.918 122.311 120.400 -0.010 0.000 2.392 268 D HA 0.276 4.916 4.640 0.000 0.000 0.228 268 D C 1.559 177.845 176.300 -0.023 0.000 1.074 268 D CA -1.008 52.995 54.000 0.005 0.000 0.838 268 D CB 1.495 42.329 40.800 0.057 0.000 1.067 268 D HN 0.320 nan 8.370 nan 0.000 0.511 269 R N 3.726 124.161 120.500 -0.109 0.000 2.105 269 R HA -0.190 4.150 4.340 0.000 0.000 0.239 269 R C 0.947 177.147 176.300 -0.168 0.000 1.135 269 R CA 1.145 57.142 56.100 -0.172 0.000 0.967 269 R CB -0.584 29.564 30.300 -0.253 0.000 0.861 269 R HN 0.512 nan 8.270 nan 0.000 0.442 270 H N 0.477 119.549 119.070 0.003 0.000 2.357 270 H HA 0.052 4.609 4.556 0.000 0.000 0.301 270 H C 2.180 177.507 175.328 -0.002 0.000 1.082 270 H CA 1.601 57.647 56.048 -0.003 0.000 1.342 270 H CB -0.036 29.722 29.762 -0.005 0.000 1.389 270 H HN 0.280 nan 8.280 nan 0.000 0.511 271 S N 0.468 116.245 115.700 0.129 0.000 2.368 271 S HA -0.058 4.412 4.470 0.000 0.000 0.224 271 S C 2.406 177.034 174.600 0.047 0.000 1.029 271 S CA 0.511 58.766 58.200 0.091 0.000 0.988 271 S CB -0.155 63.119 63.200 0.123 0.000 0.838 271 S HN 0.226 nan 8.310 nan 0.000 0.462 272 I N 1.644 122.230 120.570 0.027 0.000 2.163 272 I HA -0.265 3.905 4.170 0.000 0.000 0.243 272 I C 2.636 178.752 176.117 -0.002 0.000 1.085 272 I CA 1.256 62.560 61.300 0.008 0.000 1.347 272 I CB -0.440 37.559 38.000 -0.001 0.000 1.044 272 I HN 0.267 nan 8.210 nan 0.000 0.408 273 A N 0.577 123.398 122.820 0.001 0.000 1.902 273 A HA -0.139 4.181 4.320 0.000 0.000 0.217 273 A C 2.537 180.118 177.584 -0.006 0.000 1.181 273 A CA 1.754 53.794 52.037 0.005 0.000 0.623 273 A CB -0.830 18.181 19.000 0.019 0.000 0.818 273 A HN 0.437 nan 8.150 nan 0.000 0.443 274 A N -0.951 121.864 122.820 -0.009 0.000 1.933 274 A HA -0.086 4.234 4.320 0.000 0.000 0.218 274 A C 2.276 179.799 177.584 -0.101 0.000 1.175 274 A CA 2.268 54.272 52.037 -0.054 0.000 0.628 274 A CB -1.199 17.771 19.000 -0.049 0.000 0.814 274 A HN 0.432 nan 8.150 nan 0.000 0.444 275 T N -0.008 114.498 114.554 -0.080 0.000 2.746 275 T HA -0.100 4.250 4.350 0.000 0.000 0.267 275 T C 1.775 176.377 174.700 -0.163 0.000 1.039 275 T CA 1.470 63.493 62.100 -0.129 0.000 1.142 275 T CB -0.193 68.631 68.868 -0.073 0.000 0.866 275 T HN 0.476 nan 8.240 nan 0.000 0.444 276 E N 1.222 121.372 120.200 -0.083 0.000 2.152 276 E HA -0.002 4.348 4.350 0.000 0.000 0.192 276 E C 2.412 179.010 176.600 -0.004 0.000 0.983 276 E CA 0.658 57.032 56.400 -0.044 0.000 0.818 276 E CB -0.216 29.488 29.700 0.007 0.000 0.758 276 E HN 0.465 nan 8.360 nan 0.000 0.467 277 R N -0.029 120.473 120.500 0.003 0.000 2.081 277 R HA -0.036 4.304 4.340 0.000 0.000 0.235 277 R C 2.313 178.664 176.300 0.084 0.000 1.131 277 R CA 1.074 57.233 56.100 0.097 0.000 0.960 277 R CB -0.181 30.152 30.300 0.054 0.000 0.856 277 R HN 0.147 nan 8.270 nan 0.000 0.436 278 M N 0.967 120.460 119.600 -0.177 0.000 2.159 278 M HA -0.141 4.339 4.480 0.000 0.000 0.263 278 M C 1.876 177.992 176.300 -0.307 0.000 1.063 278 M CA 1.678 56.712 55.300 -0.443 0.000 1.110 278 M CB -0.572 31.353 32.600 -1.125 0.000 1.374 278 M HN 0.049 nan 8.290 nan 0.000 0.411 279 K N -0.223 120.072 120.400 -0.174 0.000 2.032 279 K HA -0.171 4.149 4.320 0.000 0.000 0.209 279 K C 1.920 178.687 176.600 0.278 0.000 1.048 279 K CA 1.155 57.506 56.287 0.108 0.000 0.927 279 K CB -0.140 32.358 32.500 -0.002 0.000 0.712 279 K HN 0.298 nan 8.250 nan 0.000 0.441 280 E N 0.197 120.530 120.200 0.221 0.000 2.072 280 E HA -0.135 4.215 4.350 0.000 0.000 0.191 280 E C 1.989 178.701 176.600 0.186 0.000 0.985 280 E CA 1.208 57.733 56.400 0.208 0.000 0.801 280 E CB -0.167 29.600 29.700 0.111 0.000 0.750 280 E HN 0.279 nan 8.360 nan 0.000 0.452 281 F N -0.672 119.355 119.950 0.129 0.000 2.367 281 F HA -0.054 4.473 4.527 0.000 0.000 0.298 281 F C 2.061 178.100 175.800 0.399 0.000 1.094 281 F CA 0.638 58.721 58.000 0.137 0.000 1.409 281 F CB -0.084 38.932 39.000 0.026 0.000 1.064 281 F HN -0.019 nan 8.300 nan 0.000 0.528 282 F N -0.490 119.699 119.950 0.399 0.000 2.274 282 F HA 0.089 4.616 4.527 0.000 0.000 0.288 282 F C 1.739 177.824 175.800 0.475 0.000 1.069 282 F CA 1.219 59.446 58.000 0.379 0.000 1.343 282 F CB -0.108 39.003 39.000 0.186 0.000 1.089 282 F HN -0.251 nan 8.300 nan 0.000 0.517 283 L N -0.966 120.639 121.223 0.635 0.000 2.200 283 L HA 0.191 4.531 4.340 0.000 0.000 0.200 283 L C 2.607 179.729 176.870 0.420 0.000 1.072 283 L CA 0.977 56.154 54.840 0.561 0.000 0.787 283 L CB -1.269 41.186 42.059 0.660 0.000 0.957 283 L HN 0.214 nan 8.230 nan 0.000 0.459 284 G N -0.736 108.310 108.800 0.410 0.000 2.471 284 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 284 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 284 G C 1.251 176.305 174.900 0.257 0.000 1.125 284 G CA -0.030 45.258 45.100 0.314 0.000 0.775 284 G HN 0.372 nan 8.290 nan 0.000 0.548 285 W N 1.391 122.678 121.300 -0.021 0.000 2.325 285 W HA -0.068 4.592 4.660 0.000 0.000 0.299 285 W C 1.600 177.853 176.519 -0.443 0.000 1.215 285 W CA 1.096 58.289 57.345 -0.253 0.000 1.244 285 W CB -0.565 28.630 29.460 -0.443 0.000 1.140 285 W HN 0.246 nan 8.180 nan 0.000 0.523 286 F N -1.596 118.518 119.950 0.273 0.000 2.500 286 F HA 0.003 4.530 4.527 0.000 0.000 0.285 286 F C 2.290 178.074 175.800 -0.027 0.000 1.088 286 F CA 0.629 58.665 58.000 0.059 0.000 1.432 286 F CB -1.098 37.855 39.000 -0.079 0.000 1.131 286 F HN -0.319 nan 8.300 nan 0.000 0.582 287 M N 0.317 119.939 119.600 0.037 0.000 2.349 287 M HA 0.100 4.580 4.480 0.000 0.000 0.266 287 M C 2.425 178.621 176.300 -0.174 0.000 1.076 287 M CA 1.084 56.197 55.300 -0.312 0.000 1.126 287 M CB -1.848 30.116 32.600 -1.060 0.000 1.392 287 M HN 0.242 nan 8.290 nan 0.000 0.440 288 G N 1.408 110.226 108.800 0.031 0.000 2.433 288 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 288 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 288 G C -0.951 173.953 174.900 0.006 0.000 1.186 288 G CA 0.380 45.543 45.100 0.104 0.000 0.779 288 G HN 0.320 nan 8.290 nan 0.000 0.543 289 P HA -0.034 nan 4.420 nan 0.000 0.215 289 P C 2.010 179.227 177.300 -0.138 0.000 1.157 289 P CA 0.729 63.686 63.100 -0.239 0.000 0.868 289 P CB -0.114 31.428 31.700 -0.263 0.000 0.788 290 L N -1.342 119.862 121.223 -0.032 0.000 2.275 290 L HA -0.102 4.238 4.340 0.000 0.000 0.215 290 L C 2.099 179.075 176.870 0.177 0.000 1.119 290 L CA 1.933 56.815 54.840 0.070 0.000 0.790 290 L CB -1.109 40.952 42.059 0.002 0.000 0.919 290 L HN 0.178 nan 8.230 nan 0.000 0.443 291 T N -6.178 108.449 114.554 0.122 0.000 2.990 291 T HA 0.068 4.418 4.350 0.000 0.000 0.250 291 T C 1.289 176.032 174.700 0.070 0.000 1.041 291 T CA 0.379 62.594 62.100 0.193 0.000 1.010 291 T CB 0.157 69.263 68.868 0.397 0.000 1.003 291 T HN 0.117 nan 8.240 nan 0.000 0.499 292 N N -0.102 118.617 118.700 0.031 0.000 2.075 292 N HA 0.285 5.025 4.740 0.000 0.000 0.226 292 N C 1.246 176.707 175.510 -0.082 0.000 1.343 292 N CA 0.813 53.861 53.050 -0.004 0.000 0.881 292 N CB 0.766 39.292 38.487 0.065 0.000 1.100 292 N HN 0.445 nan 8.380 nan 0.000 0.495 293 G N 0.286 108.979 108.800 -0.179 0.000 2.148 293 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 293 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 293 G C 0.021 174.688 174.900 -0.388 0.000 0.981 293 G CA 0.880 45.772 45.100 -0.348 0.000 0.670 293 G HN 0.733 nan 8.290 nan 0.000 0.528 294 T N -2.810 111.607 114.554 -0.229 0.000 2.900 294 T HA 0.659 5.009 4.350 0.000 0.000 0.303 294 T C -0.332 174.347 174.700 -0.033 0.000 1.142 294 T CA -1.038 61.020 62.100 -0.071 0.000 1.007 294 T CB 2.087 70.980 68.868 0.041 0.000 1.156 294 T HN 0.361 nan 8.240 nan 0.000 0.490 295 Y N 1.248 121.685 120.300 0.228 0.000 2.314 295 Y HA 0.453 5.003 4.550 0.000 0.000 0.334 295 Y C -2.006 173.922 175.900 0.046 0.000 1.266 295 Y CA -1.894 56.292 58.100 0.143 0.000 1.391 295 Y CB -0.031 38.493 38.460 0.106 0.000 1.306 295 Y HN 0.476 nan 8.280 nan 0.000 0.558 296 P HA -0.055 nan 4.420 nan 0.000 0.266 296 P C 0.219 177.529 177.300 0.017 0.000 1.193 296 P CA 0.069 63.209 63.100 0.068 0.000 0.770 296 P CB 0.713 32.415 31.700 0.003 0.000 0.836 297 Q N 2.408 122.223 119.800 0.024 0.000 2.096 297 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 297 Q C 1.596 177.579 176.000 -0.027 0.000 0.982 297 Q CA 1.682 57.491 55.803 0.010 0.000 0.850 297 Q CB -1.041 27.712 28.738 0.025 0.000 0.901 297 Q HN 0.418 nan 8.270 nan 0.000 0.422 298 I N -0.491 120.055 120.570 -0.039 0.000 2.361 298 I HA -0.213 3.957 4.170 0.000 0.000 0.251 298 I C 1.772 177.813 176.117 -0.126 0.000 1.133 298 I CA 1.434 62.719 61.300 -0.025 0.000 1.413 298 I CB -0.149 37.885 38.000 0.057 0.000 1.073 298 I HN 0.317 nan 8.210 nan 0.000 0.424 299 M N -0.670 118.711 119.600 -0.365 0.000 2.156 299 M HA -0.144 4.336 4.480 0.000 0.000 0.264 299 M C 2.300 178.424 176.300 -0.293 0.000 1.067 299 M CA 1.700 56.674 55.300 -0.543 0.000 1.131 299 M CB -0.425 31.718 32.600 -0.762 0.000 1.368 299 M HN 0.175 nan 8.290 nan 0.000 0.416 300 I N 0.572 121.043 120.570 -0.166 0.000 2.208 300 I HA -0.335 3.835 4.170 0.000 0.000 0.245 300 I C 1.860 177.918 176.117 -0.097 0.000 1.097 300 I CA 1.280 62.518 61.300 -0.104 0.000 1.363 300 I CB -0.564 37.426 38.000 -0.018 0.000 1.051 300 I HN 0.280 nan 8.210 nan 0.000 0.413 301 D N 0.128 120.490 120.400 -0.064 0.000 2.097 301 D HA -0.117 4.523 4.640 0.000 0.000 0.197 301 D C 2.251 178.526 176.300 -0.041 0.000 0.984 301 D CA 1.551 55.528 54.000 -0.039 0.000 0.826 301 D CB -0.357 40.437 40.800 -0.010 0.000 0.973 301 D HN 0.259 nan 8.370 nan 0.000 0.460 302 T N 0.267 114.809 114.554 -0.019 0.000 2.809 302 T HA -0.015 4.335 4.350 0.000 0.000 0.260 302 T C 2.171 176.835 174.700 -0.060 0.000 1.039 302 T CA 0.536 62.642 62.100 0.010 0.000 1.141 302 T CB -0.045 68.918 68.868 0.159 0.000 0.869 302 T HN -0.047 nan 8.240 nan 0.000 0.437 303 V N 0.652 120.479 119.914 -0.144 0.000 2.788 303 V HA 0.188 4.308 4.120 0.000 0.000 0.251 303 V C 2.052 177.984 176.094 -0.270 0.000 1.068 303 V CA 0.789 62.910 62.300 -0.299 0.000 1.090 303 V CB -1.530 29.904 31.823 -0.647 0.000 0.710 303 V HN 0.710 nan 8.190 nan 0.000 0.467 304 G N 1.157 109.834 108.800 -0.204 0.000 2.611 304 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 304 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 304 G C 0.713 175.509 174.900 -0.173 0.000 1.233 304 G CA 0.704 45.711 45.100 -0.154 0.000 0.993 304 G HN 0.440 nan 8.290 nan 0.000 0.553 305 E N 0.690 120.808 120.200 -0.138 0.000 2.265 305 E HA -0.042 4.309 4.350 0.000 0.000 0.196 305 E C 2.548 179.055 176.600 -0.155 0.000 0.996 305 E CA 0.898 57.223 56.400 -0.125 0.000 0.832 305 E CB -0.066 29.580 29.700 -0.089 0.000 0.756 305 E HN 0.481 nan 8.360 nan 0.000 0.491 306 R N 0.334 120.716 120.500 -0.197 0.000 2.307 306 R HA 0.048 4.388 4.340 0.000 0.000 0.199 306 R C 0.114 176.204 176.300 -0.350 0.000 1.000 306 R CA 0.029 56.001 56.100 -0.214 0.000 1.023 306 R CB 0.047 30.236 30.300 -0.186 0.000 0.908 306 R HN 0.024 nan 8.270 nan 0.000 0.473 307 L N 2.038 123.013 121.223 -0.413 0.000 2.257 307 L HA 0.350 4.690 4.340 0.000 0.000 0.290 307 L C -2.399 174.272 176.870 -0.332 0.000 1.044 307 L CA -2.412 52.137 54.840 -0.485 0.000 0.810 307 L CB 1.022 42.755 42.059 -0.544 0.000 1.193 307 L HN -0.197 nan 8.230 nan 0.000 0.425 308 P HA 0.226 nan 4.420 nan 0.000 0.272 308 P C -0.961 176.115 177.300 -0.374 0.000 1.223 308 P CA -0.202 62.600 63.100 -0.497 0.000 0.784 308 P CB 0.709 31.782 31.700 -1.046 0.000 0.923 309 S N 0.798 116.336 115.700 -0.270 0.000 2.617 309 S HA 0.511 4.981 4.470 0.000 0.000 0.283 309 S C -0.399 174.157 174.600 -0.073 0.000 1.189 309 S CA -0.275 57.871 58.200 -0.090 0.000 1.036 309 S CB 0.069 63.266 63.200 -0.005 0.000 1.014 309 S HN 0.184 nan 8.310 nan 0.000 0.522 310 F N 1.949 122.031 119.950 0.220 0.000 2.394 310 F HA 0.360 4.887 4.527 0.000 0.000 0.340 310 F C 1.309 177.171 175.800 0.104 0.000 1.105 310 F CA -0.580 57.533 58.000 0.189 0.000 1.124 310 F CB 0.968 40.014 39.000 0.077 0.000 1.145 310 F HN 0.573 nan 8.300 nan 0.000 0.505 311 S N 2.633 118.491 115.700 0.265 0.000 2.624 311 S HA 0.292 4.762 4.470 0.000 0.000 0.263 311 S C -2.023 172.666 174.600 0.149 0.000 1.287 311 S CA -1.020 57.276 58.200 0.161 0.000 0.990 311 S CB 1.098 64.373 63.200 0.124 0.000 0.950 311 S HN 0.378 nan 8.310 nan 0.000 0.561 312 P HA -0.093 nan 4.420 nan 0.000 0.216 312 P C 1.459 178.788 177.300 0.049 0.000 1.150 312 P CA 1.316 64.453 63.100 0.062 0.000 0.837 312 P CB 0.026 31.751 31.700 0.042 0.000 0.786 313 E N 0.200 120.432 120.200 0.054 0.000 2.051 313 E HA -0.225 4.126 4.350 0.000 0.000 0.192 313 E C 1.807 178.436 176.600 0.049 0.000 0.991 313 E CA 1.198 57.623 56.400 0.041 0.000 0.799 313 E CB -0.260 29.466 29.700 0.042 0.000 0.748 313 E HN 0.245 nan 8.360 nan 0.000 0.449 314 E N 0.099 120.358 120.200 0.099 0.000 2.077 314 E HA -0.178 4.172 4.350 0.000 0.000 0.193 314 E C 2.145 178.763 176.600 0.030 0.000 0.989 314 E CA 1.122 57.603 56.400 0.135 0.000 0.800 314 E CB -0.138 29.739 29.700 0.295 0.000 0.746 314 E HN 0.138 nan 8.360 nan 0.000 0.452 315 S N 0.992 116.693 115.700 0.001 0.000 2.359 315 S HA -0.255 4.216 4.470 0.000 0.000 0.224 315 S C 1.885 176.392 174.600 -0.155 0.000 1.035 315 S CA 1.907 59.995 58.200 -0.187 0.000 1.018 315 S CB -0.286 62.868 63.200 -0.076 0.000 0.876 315 S HN 0.240 nan 8.310 nan 0.000 0.448 316 N N 0.335 118.994 118.700 -0.068 0.000 2.188 316 N HA -0.054 4.686 4.740 0.000 0.000 0.184 316 N C 1.718 177.194 175.510 -0.057 0.000 1.018 316 N CA 1.248 54.264 53.050 -0.058 0.000 0.858 316 N CB -0.479 37.989 38.487 -0.031 0.000 0.989 316 N HN 0.386 nan 8.380 nan 0.000 0.426 317 L N -0.105 121.094 121.223 -0.040 0.000 2.046 317 L HA -0.050 4.290 4.340 0.000 0.000 0.208 317 L C 1.889 178.741 176.870 -0.030 0.000 1.077 317 L CA 1.375 56.201 54.840 -0.024 0.000 0.747 317 L CB -0.449 41.614 42.059 0.006 0.000 0.896 317 L HN 0.086 nan 8.230 nan 0.000 0.432 318 V N -0.904 118.962 119.914 -0.079 0.000 2.407 318 V HA -0.133 3.987 4.120 0.000 0.000 0.245 318 V C 1.394 177.455 176.094 -0.054 0.000 1.041 318 V CA 0.831 63.086 62.300 -0.075 0.000 1.040 318 V CB -0.665 31.004 31.823 -0.256 0.000 0.671 318 V HN 0.339 nan 8.190 nan 0.000 0.455 319 K N 0.828 121.160 120.400 -0.114 0.000 2.447 319 K HA 0.279 4.599 4.320 0.000 0.000 0.281 319 K C 1.026 177.603 176.600 -0.039 0.000 1.031 319 K CA 0.860 57.103 56.287 -0.073 0.000 1.019 319 K CB 0.156 32.594 32.500 -0.103 0.000 0.918 319 K HN 0.464 nan 8.250 nan 0.000 0.476 320 G N 2.730 111.533 108.800 0.005 0.000 2.143 320 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 320 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 320 G C 0.070 174.887 174.900 -0.139 0.000 0.991 320 G CA 0.492 45.511 45.100 -0.134 0.000 0.689 320 G HN 0.765 nan 8.290 nan 0.000 0.522 321 S N -0.030 115.735 115.700 0.109 0.000 3.983 321 S HA 0.609 5.079 4.470 0.000 0.000 0.194 321 S C -0.052 174.758 174.600 0.351 0.000 1.464 321 S CA 0.190 58.486 58.200 0.159 0.000 1.021 321 S CB -0.670 62.644 63.200 0.190 0.000 1.424 321 S HN 1.782 nan 8.310 nan 0.000 0.473 322 Y N -2.557 117.800 120.300 0.095 0.000 2.565 322 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 322 Y C -0.621 175.328 175.900 0.082 0.000 1.150 322 Y CA -1.306 56.837 58.100 0.072 0.000 1.055 322 Y CB 0.245 38.740 38.460 0.057 0.000 1.337 322 Y HN 0.024 nan 8.280 nan 0.000 0.457 323 D N 2.079 122.584 120.400 0.175 0.000 2.355 323 D HA 0.133 4.773 4.640 0.000 0.000 0.206 323 D C -0.154 176.444 176.300 0.496 0.000 1.010 323 D CA 1.315 55.460 54.000 0.242 0.000 0.875 323 D CB 0.642 41.627 40.800 0.309 0.000 0.966 323 D HN 0.463 nan 8.370 nan 0.000 0.512 324 F N -1.112 119.105 119.950 0.444 0.000 2.779 324 F HA 0.532 5.059 4.527 0.000 0.000 0.316 324 F C -2.051 173.970 175.800 0.368 0.000 1.164 324 F CA -1.414 56.850 58.000 0.440 0.000 0.924 324 F CB 0.954 40.231 39.000 0.462 0.000 1.348 324 F HN -0.399 nan 8.300 nan 0.000 0.467 325 L N 1.742 123.172 121.223 0.346 0.000 2.341 325 L HA 0.711 5.051 4.340 0.000 0.000 0.278 325 L C 0.118 177.160 176.870 0.287 0.000 1.005 325 L CA -1.082 53.805 54.840 0.079 0.000 0.818 325 L CB 1.933 43.977 42.059 -0.025 0.000 1.259 325 L HN 1.024 nan 8.230 nan 0.000 0.418 326 G N 4.433 113.335 108.800 0.169 0.000 2.327 326 G HA2 0.558 4.518 3.960 0.000 0.000 0.302 326 G HA3 0.558 4.518 3.960 0.000 0.000 0.302 326 G C -0.549 174.372 174.900 0.035 0.000 1.113 326 G CA -0.381 44.849 45.100 0.216 0.000 0.921 326 G HN 0.395 nan 8.290 nan 0.000 0.425 327 L N 3.100 124.321 121.223 -0.003 0.000 2.280 327 L HA 0.323 4.663 4.340 0.000 0.000 0.287 327 L C -0.477 176.372 176.870 -0.034 0.000 1.023 327 L CA -1.111 53.678 54.840 -0.085 0.000 0.819 327 L CB 1.360 43.293 42.059 -0.211 0.000 1.212 327 L HN 0.365 nan 8.230 nan 0.000 0.420 328 N N 2.416 121.103 118.700 -0.022 0.000 2.518 328 N HA 0.385 5.125 4.740 0.000 0.000 0.283 328 N C -1.205 174.314 175.510 0.015 0.000 1.119 328 N CA -0.154 52.875 53.050 -0.035 0.000 0.983 328 N CB 1.427 39.916 38.487 0.002 0.000 1.139 328 N HN 0.393 nan 8.380 nan 0.000 0.465 329 Y N 1.324 121.485 120.300 -0.231 0.000 2.401 329 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 329 Y C -1.042 174.626 175.900 -0.386 0.000 1.071 329 Y CA -0.539 57.457 58.100 -0.174 0.000 1.049 329 Y CB 0.684 39.105 38.460 -0.065 0.000 1.239 329 Y HN 0.597 nan 8.280 nan 0.000 0.437 330 Y N 4.462 124.084 120.300 -1.130 0.000 2.723 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.272 330 Y C -0.589 174.791 175.900 -0.866 0.000 1.142 330 Y CA 0.077 57.713 58.100 -0.774 0.000 1.217 330 Y CB 0.915 39.050 38.460 -0.541 0.000 1.391 330 Y HN 0.450 nan 8.280 nan 0.000 0.479 331 F N -2.797 116.693 119.950 -0.768 0.000 2.831 331 F HA 0.768 5.295 4.527 0.000 0.000 0.318 331 F C -1.052 174.704 175.800 -0.072 0.000 1.174 331 F CA -1.538 56.300 58.000 -0.270 0.000 0.918 331 F CB 1.074 39.919 39.000 -0.258 0.000 1.364 331 F HN -0.415 nan 8.300 nan 0.000 0.475 332 T N 0.655 115.495 114.554 0.476 0.000 2.893 332 T HA 0.591 4.941 4.350 0.000 0.000 0.291 332 T C -1.236 173.492 174.700 0.045 0.000 1.028 332 T CA -0.685 61.521 62.100 0.178 0.000 0.995 332 T CB 2.039 71.062 68.868 0.258 0.000 1.051 332 T HN 0.631 nan 8.240 nan 0.000 0.470 333 Q N 0.806 120.480 119.800 -0.211 0.000 2.377 333 Q HA 0.513 4.853 4.340 0.000 0.000 0.271 333 Q C -1.353 174.514 176.000 -0.221 0.000 1.077 333 Q CA -0.926 54.731 55.803 -0.244 0.000 0.820 333 Q CB 1.988 30.661 28.738 -0.107 0.000 1.347 333 Q HN 0.577 nan 8.270 nan 0.000 0.444 334 Y N 0.421 120.678 120.300 -0.071 0.000 2.309 334 Y HA 0.509 5.059 4.550 0.000 0.000 0.327 334 Y C 0.148 176.054 175.900 0.009 0.000 1.172 334 Y CA -0.488 57.615 58.100 0.004 0.000 1.280 334 Y CB 1.123 39.629 38.460 0.078 0.000 1.234 334 Y HN 0.584 nan 8.280 nan 0.000 0.512 335 A N 3.946 126.885 122.820 0.199 0.000 2.355 335 A HA 0.724 5.044 4.320 0.000 0.000 0.317 335 A C -0.930 176.681 177.584 0.045 0.000 1.094 335 A CA -0.766 51.299 52.037 0.047 0.000 0.764 335 A CB 1.155 20.131 19.000 -0.040 0.000 1.230 335 A HN 0.767 nan 8.150 nan 0.000 0.448 336 Q N 1.601 121.360 119.800 -0.070 0.000 2.484 336 Q HA 0.733 5.074 4.340 0.000 0.000 0.285 336 Q C -2.967 172.971 176.000 -0.104 0.000 1.097 336 Q CA -2.338 53.410 55.803 -0.093 0.000 0.802 336 Q CB 2.243 30.784 28.738 -0.329 0.000 1.444 336 Q HN 0.384 nan 8.270 nan 0.000 0.429 337 P HA 0.044 nan 4.420 nan 0.000 0.272 337 P C -0.883 176.352 177.300 -0.109 0.000 1.223 337 P CA 0.064 63.117 63.100 -0.078 0.000 0.784 337 P CB 0.955 32.621 31.700 -0.058 0.000 0.923 338 S N 0.750 116.387 115.700 -0.106 0.000 2.541 338 S HA 0.690 5.160 4.470 0.000 0.000 0.271 338 S C -3.100 171.447 174.600 -0.087 0.000 1.133 338 S CA -1.621 56.519 58.200 -0.101 0.000 0.876 338 S CB 0.861 63.999 63.200 -0.104 0.000 1.105 338 S HN 0.141 nan 8.310 nan 0.000 0.470 339 P HA 0.356 nan 4.420 nan 0.000 0.270 339 P C -0.922 176.353 177.300 -0.043 0.000 1.223 339 P CA -0.295 62.771 63.100 -0.056 0.000 0.785 339 P CB 0.197 31.869 31.700 -0.046 0.000 0.923 340 N N 1.493 120.175 118.700 -0.029 0.000 2.776 340 N HA 0.240 4.980 4.740 0.000 0.000 0.245 340 N C -2.552 172.971 175.510 0.022 0.000 1.121 340 N CA -2.251 50.809 53.050 0.017 0.000 0.852 340 N CB 0.358 38.840 38.487 -0.007 0.000 1.142 340 N HN 0.143 nan 8.380 nan 0.000 0.514 341 P HA 0.070 nan 4.420 nan 0.000 0.247 341 P C 1.150 178.400 177.300 -0.084 0.000 1.756 341 P CA -0.367 62.737 63.100 0.007 0.000 1.117 341 P CB 0.323 32.041 31.700 0.031 0.000 1.869 342 V N 0.017 119.748 119.914 -0.305 0.000 2.594 342 V HA -0.170 3.950 4.120 0.000 0.000 0.253 342 V C 1.542 177.400 176.094 -0.394 0.000 1.069 342 V CA 1.450 63.322 62.300 -0.715 0.000 1.082 342 V CB -1.283 30.257 31.823 -0.472 0.000 0.680 342 V HN 0.191 nan 8.190 nan 0.000 0.469 343 N N 0.574 119.160 118.700 -0.190 0.000 2.422 343 N HA 0.074 4.814 4.740 0.000 0.000 0.181 343 N C 1.069 176.547 175.510 -0.053 0.000 1.080 343 N CA 0.866 53.853 53.050 -0.105 0.000 0.893 343 N CB 0.106 38.549 38.487 -0.074 0.000 0.973 343 N HN 0.563 nan 8.380 nan 0.000 0.456 344 S N 0.632 116.317 115.700 -0.025 0.000 2.549 344 S HA 0.009 4.479 4.470 0.000 0.000 0.286 344 S C 1.712 176.334 174.600 0.036 0.000 1.314 344 S CA -0.088 58.122 58.200 0.016 0.000 1.062 344 S CB 0.633 63.859 63.200 0.044 0.000 0.865 344 S HN 0.475 nan 8.310 nan 0.000 0.498 345 T N 1.766 116.333 114.554 0.021 0.000 2.881 345 T HA -0.161 4.189 4.350 0.000 0.000 0.270 345 T C 1.091 175.811 174.700 0.033 0.000 1.068 345 T CA 1.379 63.492 62.100 0.022 0.000 1.131 345 T CB -0.580 68.293 68.868 0.008 0.000 0.871 345 T HN 0.753 nan 8.240 nan 0.000 0.479 346 N N 0.768 119.489 118.700 0.035 0.000 2.295 346 N HA -0.033 4.707 4.740 0.000 0.000 0.221 346 N C 0.153 175.685 175.510 0.038 0.000 1.129 346 N CA -0.503 52.560 53.050 0.023 0.000 0.836 346 N CB -1.077 37.413 38.487 0.005 0.000 1.040 346 N HN 0.647 nan 8.380 nan 0.000 0.494 347 H N 0.830 119.886 119.070 -0.023 0.000 2.848 347 H HA 0.100 4.656 4.556 0.000 0.000 0.341 347 H C -0.402 174.914 175.328 -0.021 0.000 1.060 347 H CA 0.638 56.672 56.048 -0.024 0.000 1.444 347 H CB 0.834 30.583 29.762 -0.022 0.000 1.446 347 H HN 0.358 nan 8.280 nan 0.000 0.583 348 T N 0.870 115.038 114.554 -0.643 0.000 2.932 348 T HA 0.530 4.880 4.350 0.000 0.000 0.289 348 T C 1.193 175.533 174.700 -0.599 0.000 1.039 348 T CA -0.417 61.408 62.100 -0.458 0.000 1.024 348 T CB 1.638 70.359 68.868 -0.246 0.000 1.090 348 T HN 0.597 nan 8.240 nan 0.000 0.496 349 A N 1.280 123.930 122.820 -0.282 0.000 2.024 349 A HA -0.013 4.307 4.320 0.000 0.000 0.220 349 A C 2.090 179.562 177.584 -0.187 0.000 1.164 349 A CA 1.595 53.522 52.037 -0.183 0.000 0.643 349 A CB -1.041 17.693 19.000 -0.442 0.000 0.806 349 A HN 0.812 nan 8.150 nan 0.000 0.451 350 M N -0.985 118.502 119.600 -0.188 0.000 2.374 350 M HA 0.040 4.520 4.480 0.000 0.000 0.264 350 M C 1.969 178.180 176.300 -0.150 0.000 1.067 350 M CA 1.183 56.425 55.300 -0.096 0.000 1.103 350 M CB -0.625 31.967 32.600 -0.013 0.000 1.402 350 M HN 0.353 nan 8.290 nan 0.000 0.444 351 M N -0.434 119.031 119.600 -0.225 0.000 2.476 351 M HA -0.123 4.357 4.480 0.000 0.000 0.262 351 M C 0.985 177.183 176.300 -0.169 0.000 1.079 351 M CA 0.741 55.928 55.300 -0.189 0.000 1.104 351 M CB -0.368 32.113 32.600 -0.197 0.000 1.409 351 M HN 0.149 nan 8.290 nan 0.000 0.467 352 D N 1.038 121.336 120.400 -0.170 0.000 2.218 352 D HA -0.093 4.547 4.640 0.000 0.000 0.204 352 D C 1.906 177.754 176.300 -0.753 0.000 0.976 352 D CA 1.254 55.129 54.000 -0.209 0.000 0.853 352 D CB 0.000 40.825 40.800 0.042 0.000 0.939 352 D HN 0.362 nan 8.370 nan 0.000 0.481 353 A N 0.250 122.424 122.820 -1.077 0.000 2.121 353 A HA 0.204 4.524 4.320 0.000 0.000 0.218 353 A C 1.815 179.045 177.584 -0.590 0.000 1.154 353 A CA 1.323 52.539 52.037 -1.369 0.000 0.679 353 A CB -0.454 18.047 19.000 -0.831 0.000 0.795 353 A HN 0.269 nan 8.150 nan 0.000 0.458 354 G N -2.102 106.479 108.800 -0.366 0.000 2.246 354 G HA2 0.168 4.128 3.960 0.000 0.000 0.273 354 G HA3 0.168 4.128 3.960 0.000 0.000 0.273 354 G C 0.127 174.920 174.900 -0.178 0.000 1.055 354 G CA 0.540 45.514 45.100 -0.211 0.000 0.851 354 G HN 1.766 nan 8.290 nan 0.000 0.500 355 A N -0.690 122.015 122.820 -0.190 0.000 2.475 355 A HA 0.860 5.180 4.320 0.000 0.000 0.301 355 A C -0.235 177.268 177.584 -0.135 0.000 1.059 355 A CA -0.085 51.855 52.037 -0.160 0.000 0.710 355 A CB 1.565 20.449 19.000 -0.193 0.000 1.288 355 A HN 0.797 nan 8.150 nan 0.000 0.408 356 K N 2.309 122.630 120.400 -0.132 0.000 2.244 356 K HA 0.732 5.052 4.320 0.000 0.000 0.260 356 K C -1.588 174.940 176.600 -0.120 0.000 0.951 356 K CA -0.476 55.737 56.287 -0.123 0.000 0.826 356 K CB 0.902 33.313 32.500 -0.149 0.000 1.108 356 K HN 0.665 nan 8.250 nan 0.000 0.433 357 L N 3.678 124.850 121.223 -0.085 0.000 2.322 357 L HA 0.510 4.850 4.340 0.000 0.000 0.281 357 L C -0.016 176.771 176.870 -0.138 0.000 1.014 357 L CA -0.703 54.087 54.840 -0.082 0.000 0.815 357 L CB 1.920 43.960 42.059 -0.032 0.000 1.247 357 L HN 0.906 nan 8.230 nan 0.000 0.421 358 T N -2.328 112.127 114.554 -0.164 0.000 2.838 358 T HA 0.462 4.812 4.350 0.000 0.000 0.292 358 T C -0.161 174.350 174.700 -0.314 0.000 1.113 358 T CA -0.486 61.519 62.100 -0.158 0.000 1.008 358 T CB 1.303 70.196 68.868 0.042 0.000 1.259 358 T HN 0.341 nan 8.240 nan 0.000 0.520 359 Y N -0.529 119.941 120.300 0.283 0.000 2.481 359 Y HA 0.552 5.102 4.550 0.000 0.000 0.247 359 Y C 0.352 176.446 175.900 0.325 0.000 1.151 359 Y CA -0.662 57.627 58.100 0.315 0.000 1.238 359 Y CB 0.354 39.077 38.460 0.438 0.000 1.179 359 Y HN 0.405 nan 8.280 nan 0.000 0.524 360 I N 1.456 122.169 120.570 0.238 0.000 2.465 360 I HA 0.246 4.416 4.170 0.000 0.000 0.291 360 I C -0.376 175.651 176.117 -0.149 0.000 1.014 360 I CA -1.123 60.049 61.300 -0.213 0.000 1.093 360 I CB 1.471 39.070 38.000 -0.668 0.000 1.267 360 I HN 0.060 nan 8.210 nan 0.000 0.431 361 N N 4.922 123.292 118.700 -0.550 0.000 2.495 361 N HA 0.353 5.093 4.740 0.000 0.000 0.294 361 N C 0.792 175.761 175.510 -0.901 0.000 1.276 361 N CA -0.317 52.150 53.050 -0.971 0.000 0.973 361 N CB 0.672 38.322 38.487 -1.395 0.000 1.143 361 N HN 0.599 nan 8.380 nan 0.000 0.589 362 A N -0.483 121.541 122.820 -1.327 0.000 2.015 362 A HA -0.032 4.288 4.320 0.000 0.000 0.219 362 A C 1.640 178.961 177.584 -0.438 0.000 1.163 362 A CA 1.304 52.738 52.037 -1.005 0.000 0.646 362 A CB -0.826 17.641 19.000 -0.888 0.000 0.806 362 A HN 0.661 nan 8.150 nan 0.000 0.448 363 S N -1.470 114.005 115.700 -0.374 0.000 2.605 363 S HA 0.386 4.856 4.470 0.000 0.000 0.217 363 S C 1.281 175.781 174.600 -0.167 0.000 0.958 363 S CA 0.656 58.728 58.200 -0.214 0.000 0.919 363 S CB 0.129 63.221 63.200 -0.180 0.000 0.780 363 S HN 1.540 nan 8.310 nan 0.000 0.507 364 G N 1.819 110.490 108.800 -0.215 0.000 2.157 364 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 364 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 364 G C -0.029 174.753 174.900 -0.197 0.000 0.982 364 G CA -0.155 44.827 45.100 -0.196 0.000 0.650 364 G HN 0.651 nan 8.290 nan 0.000 0.527 365 H N 0.055 118.971 119.070 -0.257 0.000 2.819 365 H HA 0.412 4.968 4.556 0.000 0.000 0.303 365 H C -0.341 174.894 175.328 -0.155 0.000 1.058 365 H CA -0.244 55.715 56.048 -0.148 0.000 1.471 365 H CB 0.251 29.957 29.762 -0.092 0.000 1.480 365 H HN 0.192 nan 8.280 nan 0.000 0.517 366 Y N 4.972 124.984 120.300 -0.480 0.000 2.359 366 Y HA -0.023 4.527 4.550 0.000 0.000 0.330 366 Y C 1.669 177.226 175.900 -0.572 0.000 1.143 366 Y CA 0.008 57.839 58.100 -0.447 0.000 1.318 366 Y CB 0.771 38.869 38.460 -0.602 0.000 1.234 366 Y HN 0.656 nan 8.280 nan 0.000 0.522 367 I N 1.262 121.866 120.570 0.055 0.000 2.614 367 I HA -0.022 4.148 4.170 0.000 0.000 0.258 367 I C 0.997 177.230 176.117 0.193 0.000 1.189 367 I CA 1.441 62.812 61.300 0.117 0.000 1.462 367 I CB -0.180 37.817 38.000 -0.005 0.000 1.092 367 I HN 0.793 nan 8.210 nan 0.000 0.442 368 G N -0.787 108.108 108.800 0.157 0.000 2.428 368 G HA2 0.286 4.246 3.960 0.000 0.000 0.305 368 G HA3 0.286 4.246 3.960 0.000 0.000 0.305 368 G C -3.051 171.893 174.900 0.073 0.000 1.260 368 G CA -0.747 44.432 45.100 0.132 0.000 0.853 368 G HN -0.190 nan 8.290 nan 0.000 0.480 369 P HA 0.382 nan 4.420 nan 0.000 0.272 369 P C -0.099 177.234 177.300 0.055 0.000 1.240 369 P CA -0.580 62.457 63.100 -0.105 0.000 0.791 369 P CB 0.543 32.096 31.700 -0.244 0.000 0.978 370 L N 1.827 123.130 121.223 0.134 0.000 2.499 370 L HA 0.103 4.443 4.340 0.000 0.000 0.273 370 L C 0.621 177.587 176.870 0.160 0.000 1.195 370 L CA 0.606 55.387 54.840 -0.098 0.000 0.882 370 L CB -0.613 41.388 42.059 -0.098 0.000 1.133 370 L HN 0.321 nan 8.230 nan 0.000 0.483 371 F N 2.951 122.815 119.950 -0.144 0.000 2.514 371 F HA 0.326 4.853 4.527 0.000 0.000 0.281 371 F C 0.578 176.273 175.800 -0.175 0.000 1.060 371 F CA 0.269 58.277 58.000 0.014 0.000 1.397 371 F CB 0.420 39.453 39.000 0.055 0.000 1.129 371 F HN 0.608 nan 8.300 nan 0.000 0.620 372 E N 1.379 121.407 120.200 -0.286 0.000 2.313 372 E HA 0.210 4.560 4.350 0.000 0.000 0.280 372 E C -1.527 174.911 176.600 -0.271 0.000 0.898 372 E CA -0.764 55.445 56.400 -0.319 0.000 0.803 372 E CB 1.377 30.955 29.700 -0.203 0.000 1.286 372 E HN -0.080 nan 8.360 nan 0.000 0.401 373 K N 2.633 122.900 120.400 -0.221 0.000 2.270 373 K HA 0.129 4.449 4.320 0.000 0.000 0.276 373 K C -0.867 175.674 176.600 -0.099 0.000 1.023 373 K CA -0.131 56.061 56.287 -0.158 0.000 0.955 373 K CB 0.949 33.377 32.500 -0.120 0.000 0.975 373 K HN 0.363 nan 8.250 nan 0.000 0.471 374 D N 4.057 124.420 120.400 -0.062 0.000 2.464 374 D HA 0.163 4.803 4.640 0.000 0.000 0.243 374 D C -0.116 176.183 176.300 -0.002 0.000 1.104 374 D CA -0.185 53.804 54.000 -0.019 0.000 0.883 374 D CB 0.716 41.519 40.800 0.004 0.000 1.050 374 D HN 0.579 nan 8.370 nan 0.000 0.524 375 K N 1.500 121.899 120.400 -0.003 0.000 2.280 375 K HA -0.083 4.237 4.320 0.000 0.000 0.202 375 K C 1.597 178.208 176.600 0.018 0.000 1.047 375 K CA 0.912 57.203 56.287 0.006 0.000 0.942 375 K CB 0.286 32.788 32.500 0.004 0.000 0.739 375 K HN 0.340 nan 8.250 nan 0.000 0.457 376 A N 1.050 123.884 122.820 0.024 0.000 2.016 376 A HA -0.080 4.240 4.320 0.000 0.000 0.217 376 A C 0.467 178.072 177.584 0.036 0.000 1.162 376 A CA 0.851 52.907 52.037 0.030 0.000 0.662 376 A CB 0.239 19.260 19.000 0.034 0.000 0.812 376 A HN 0.177 nan 8.150 nan 0.000 0.450 377 D N -1.719 118.705 120.400 0.040 0.000 2.323 377 D HA 0.356 4.996 4.640 0.000 0.000 0.242 377 D C 0.186 176.521 176.300 0.059 0.000 1.347 377 D CA -0.188 53.843 54.000 0.051 0.000 0.988 377 D CB 0.993 41.827 40.800 0.057 0.000 1.314 377 D HN -0.092 nan 8.370 nan 0.000 0.564 378 S N 0.929 116.664 115.700 0.059 0.000 2.474 378 S HA -0.101 4.369 4.470 0.000 0.000 0.235 378 S C 1.867 176.536 174.600 0.115 0.000 0.997 378 S CA 1.413 59.653 58.200 0.066 0.000 0.949 378 S CB -0.034 63.200 63.200 0.057 0.000 0.766 378 S HN 0.735 nan 8.310 nan 0.000 0.517 379 T N -0.709 113.921 114.554 0.127 0.000 3.160 379 T HA 0.030 4.380 4.350 0.000 0.000 0.257 379 T C 0.440 175.267 174.700 0.213 0.000 1.147 379 T CA 0.604 62.814 62.100 0.183 0.000 1.064 379 T CB -0.161 68.794 68.868 0.145 0.000 0.949 379 T HN 0.140 nan 8.240 nan 0.000 0.526 380 D N 0.878 121.378 120.400 0.166 0.000 2.369 380 D HA 0.169 4.809 4.640 0.000 0.000 0.211 380 D C 0.079 176.449 176.300 0.116 0.000 1.077 380 D CA -0.269 53.829 54.000 0.163 0.000 0.842 380 D CB -0.303 40.565 40.800 0.114 0.000 0.947 380 D HN 0.282 nan 8.370 nan 0.000 0.509 381 N N 0.945 119.698 118.700 0.088 0.000 2.294 381 N HA -0.000 4.740 4.740 0.000 0.000 0.248 381 N C 0.183 175.532 175.510 -0.269 0.000 1.242 381 N CA 0.473 53.466 53.050 -0.095 0.000 0.848 381 N CB 0.778 39.192 38.487 -0.120 0.000 1.084 381 N HN 0.157 nan 8.380 nan 0.000 0.457 382 I N 2.054 122.271 120.570 -0.588 0.000 2.437 382 I HA 0.280 4.450 4.170 0.000 0.000 0.298 382 I C -0.524 175.017 176.117 -0.961 0.000 0.984 382 I CA -0.641 60.032 61.300 -1.046 0.000 1.214 382 I CB 0.675 38.201 38.000 -0.789 0.000 1.365 382 I HN 0.313 nan 8.210 nan 0.000 0.469 383 Y N 4.234 124.163 120.300 -0.618 0.000 2.499 383 Y HA 0.453 5.003 4.550 0.000 0.000 0.347 383 Y C -0.145 175.838 175.900 0.139 0.000 0.987 383 Y CA -0.855 57.204 58.100 -0.069 0.000 1.044 383 Y CB 1.561 40.040 38.460 0.031 0.000 1.245 383 Y HN 0.452 nan 8.280 nan 0.000 0.461 384 Y N -0.433 120.099 120.300 0.387 0.000 2.565 384 Y HA 0.726 5.276 4.550 0.000 0.000 0.325 384 Y C -1.453 174.767 175.900 0.533 0.000 1.221 384 Y CA -2.053 56.327 58.100 0.467 0.000 1.316 384 Y CB 1.166 40.028 38.460 0.671 0.000 1.404 384 Y HN 0.531 nan 8.280 nan 0.000 0.527 385 Y N 1.890 122.559 120.300 0.616 0.000 2.347 385 Y HA 0.390 4.940 4.550 0.000 0.000 0.339 385 Y C -2.723 173.325 175.900 0.247 0.000 1.152 385 Y CA -3.067 55.238 58.100 0.342 0.000 1.321 385 Y CB 1.456 40.081 38.460 0.276 0.000 1.137 385 Y HN 0.377 nan 8.280 nan 0.000 0.486 386 P HA -0.167 nan 4.420 nan 0.000 0.216 386 P C 1.303 178.039 177.300 -0.939 0.000 1.150 386 P CA 1.670 64.392 63.100 -0.630 0.000 0.837 386 P CB 0.352 31.880 31.700 -0.287 0.000 0.786 387 K N -0.210 119.273 120.400 -1.528 0.000 2.360 387 K HA -0.058 4.262 4.320 0.000 0.000 0.201 387 K C 2.062 178.069 176.600 -0.989 0.000 1.046 387 K CA 1.196 56.349 56.287 -1.889 0.000 0.945 387 K CB -0.862 30.677 32.500 -1.601 0.000 0.750 387 K HN 0.068 nan 8.250 nan 0.000 0.464 388 G N 1.336 109.737 108.800 -0.665 0.000 2.432 388 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 388 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 388 G C 1.389 175.934 174.900 -0.592 0.000 1.135 388 G CA 0.605 45.641 45.100 -0.106 0.000 0.767 388 G HN 0.381 nan 8.290 nan 0.000 0.550 389 I N -1.053 119.063 120.570 -0.755 0.000 2.315 389 I HA -0.104 4.066 4.170 0.000 0.000 0.248 389 I C 2.366 178.288 176.117 -0.326 0.000 1.117 389 I CA 0.987 61.858 61.300 -0.715 0.000 1.404 389 I CB -0.023 37.762 38.000 -0.358 0.000 1.071 389 I HN 0.288 nan 8.210 nan 0.000 0.419 390 Y N 1.151 121.226 120.300 -0.375 0.000 2.145 390 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 390 Y C 2.695 178.395 175.900 -0.333 0.000 1.145 390 Y CA 1.978 59.934 58.100 -0.240 0.000 1.148 390 Y CB -0.527 37.828 38.460 -0.174 0.000 0.981 390 Y HN 0.133 nan 8.280 nan 0.000 0.507 391 S N -0.569 114.972 115.700 -0.265 0.000 2.359 391 S HA -0.200 4.270 4.470 0.000 0.000 0.224 391 S C 2.172 176.277 174.600 -0.825 0.000 1.035 391 S CA 1.490 59.245 58.200 -0.742 0.000 1.018 391 S CB -0.822 61.461 63.200 -1.528 0.000 0.876 391 S HN 0.323 nan 8.310 nan 0.000 0.448 392 V N 2.316 121.919 119.914 -0.519 0.000 2.295 392 V HA -0.187 3.933 4.120 0.000 0.000 0.246 392 V C 2.425 178.597 176.094 0.129 0.000 1.049 392 V CA 1.510 63.784 62.300 -0.043 0.000 1.024 392 V CB -0.577 31.277 31.823 0.050 0.000 0.648 392 V HN 0.440 nan 8.190 nan 0.000 0.447 393 M N -0.225 119.345 119.600 -0.050 0.000 2.117 393 M HA -0.166 4.314 4.480 0.000 0.000 0.262 393 M C 2.072 178.388 176.300 0.026 0.000 1.065 393 M CA 2.031 57.333 55.300 0.002 0.000 1.114 393 M CB -1.515 31.032 32.600 -0.088 0.000 1.361 393 M HN 0.484 nan 8.290 nan 0.000 0.408 394 D N -0.409 119.919 120.400 -0.120 0.000 2.104 394 D HA -0.249 4.391 4.640 0.000 0.000 0.194 394 D C 2.008 178.338 176.300 0.050 0.000 0.994 394 D CA 1.480 55.421 54.000 -0.099 0.000 0.830 394 D CB -0.238 40.455 40.800 -0.178 0.000 0.959 394 D HN 0.352 nan 8.370 nan 0.000 0.452 395 Y N -0.461 119.810 120.300 -0.049 0.000 2.145 395 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 395 Y C 1.908 177.841 175.900 0.055 0.000 1.145 395 Y CA 1.595 59.717 58.100 0.037 0.000 1.148 395 Y CB -0.557 38.009 38.460 0.177 0.000 0.981 395 Y HN -0.002 nan 8.280 nan 0.000 0.507 396 F N 0.672 120.723 119.950 0.168 0.000 2.134 396 F HA -0.175 4.352 4.527 0.000 0.000 0.299 396 F C 2.566 178.397 175.800 0.052 0.000 1.097 396 F CA 2.083 60.192 58.000 0.181 0.000 1.264 396 F CB -0.643 38.508 39.000 0.252 0.000 1.001 396 F HN -0.016 nan 8.300 nan 0.000 0.479 397 K N 0.199 120.707 120.400 0.180 0.000 2.032 397 K HA -0.208 4.112 4.320 0.000 0.000 0.209 397 K C 1.854 178.430 176.600 -0.039 0.000 1.048 397 K CA 1.925 58.262 56.287 0.082 0.000 0.927 397 K CB -0.131 32.398 32.500 0.049 0.000 0.712 397 K HN 0.133 nan 8.250 nan 0.000 0.441 398 N N 0.531 119.157 118.700 -0.123 0.000 2.250 398 N HA -0.113 4.627 4.740 0.000 0.000 0.181 398 N C 1.578 176.853 175.510 -0.391 0.000 1.017 398 N CA 1.143 54.075 53.050 -0.197 0.000 0.866 398 N CB -0.029 38.373 38.487 -0.143 0.000 0.985 398 N HN 0.170 nan 8.380 nan 0.000 0.429 399 K N -0.522 119.490 120.400 -0.647 0.000 2.284 399 K HA 0.103 4.423 4.320 0.000 0.000 0.198 399 K C -0.105 175.891 176.600 -1.006 0.000 1.048 399 K CA 0.679 56.367 56.287 -0.998 0.000 0.987 399 K CB 0.189 31.645 32.500 -1.742 0.000 0.800 399 K HN 0.048 nan 8.250 nan 0.000 0.486 400 Y N -0.292 119.778 120.300 -0.383 0.000 2.699 400 Y HA 0.255 4.805 4.550 0.000 0.000 0.282 400 Y C -1.096 174.877 175.900 0.121 0.000 1.058 400 Y CA -1.301 56.715 58.100 -0.140 0.000 1.194 400 Y CB -0.263 38.139 38.460 -0.097 0.000 1.193 400 Y HN 0.013 nan 8.280 nan 0.000 0.562 401 Y N -0.807 119.582 120.300 0.147 0.000 3.568 401 Y HA -0.329 4.221 4.550 0.000 0.000 0.220 401 Y C 0.716 176.716 175.900 0.167 0.000 1.319 401 Y CA 0.351 58.538 58.100 0.144 0.000 1.629 401 Y CB -2.174 36.389 38.460 0.170 0.000 1.515 401 Y HN 0.490 nan 8.280 nan 0.000 0.613 402 N N -0.970 117.857 118.700 0.210 0.000 2.671 402 N HA -0.130 4.610 4.740 0.000 0.000 0.261 402 N C -2.465 173.193 175.510 0.248 0.000 1.053 402 N CA 0.749 53.914 53.050 0.192 0.000 0.732 402 N CB 0.184 38.758 38.487 0.146 0.000 0.887 402 N HN 0.453 nan 8.380 nan 0.000 0.546 403 P HA 0.184 nan 4.420 nan 0.000 0.276 403 P C -0.073 177.386 177.300 0.266 0.000 1.252 403 P CA -0.740 62.576 63.100 0.359 0.000 0.802 403 P CB 0.718 32.661 31.700 0.405 0.000 1.035 404 L N 1.993 123.391 121.223 0.292 0.000 2.367 404 L HA 0.331 4.671 4.340 0.000 0.000 0.275 404 L C -0.451 176.566 176.870 0.245 0.000 1.129 404 L CA 0.114 55.087 54.840 0.222 0.000 0.839 404 L CB -0.607 41.624 42.059 0.287 0.000 1.133 404 L HN 0.210 nan 8.230 nan 0.000 0.453 405 I N 5.359 125.951 120.570 0.037 0.000 2.509 405 I HA 0.346 4.516 4.170 0.000 0.000 0.293 405 I C -1.236 174.719 176.117 -0.271 0.000 1.020 405 I CA -0.575 60.739 61.300 0.025 0.000 1.088 405 I CB 1.715 39.712 38.000 -0.006 0.000 1.267 405 I HN 0.474 nan 8.210 nan 0.000 0.430 406 Y N 4.321 124.661 120.300 0.067 0.000 2.364 406 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 406 Y C -0.067 175.788 175.900 -0.075 0.000 0.975 406 Y CA -0.971 57.064 58.100 -0.108 0.000 1.089 406 Y CB 1.869 40.191 38.460 -0.229 0.000 1.192 406 Y HN 0.116 nan 8.280 nan 0.000 0.454 407 V N 3.253 123.175 119.914 0.013 0.000 2.415 407 V HA 0.035 4.155 4.120 0.000 0.000 0.267 407 V C 0.728 176.754 176.094 -0.114 0.000 1.042 407 V CA 0.394 62.692 62.300 -0.003 0.000 1.000 407 V CB 0.253 32.146 31.823 0.117 0.000 1.015 407 V HN 1.054 nan 8.190 nan 0.000 0.478 408 T N 1.162 115.666 114.554 -0.083 0.000 3.060 408 T HA 0.306 4.656 4.350 0.000 0.000 0.249 408 T C 0.334 174.989 174.700 -0.075 0.000 1.079 408 T CA -0.012 62.028 62.100 -0.099 0.000 1.013 408 T CB 0.232 69.092 68.868 -0.013 0.000 0.975 408 T HN 0.673 nan 8.240 nan 0.000 0.518 409 E N 0.735 120.861 120.200 -0.123 0.000 2.363 409 E HA 0.451 4.801 4.350 0.000 0.000 0.281 409 E C -1.533 174.849 176.600 -0.363 0.000 0.953 409 E CA -0.825 55.507 56.400 -0.113 0.000 0.778 409 E CB 1.915 31.598 29.700 -0.028 0.000 1.220 409 E HN 0.200 nan 8.360 nan 0.000 0.431 410 N N 1.332 119.818 118.700 -0.358 0.000 2.666 410 N HA 0.479 5.219 4.740 0.000 0.000 0.260 410 N C -1.389 174.115 175.510 -0.009 0.000 1.077 410 N CA -0.145 52.668 53.050 -0.396 0.000 1.026 410 N CB 1.936 40.356 38.487 -0.112 0.000 1.653 410 N HN 0.669 nan 8.380 nan 0.000 0.533 411 G N 1.858 110.744 108.800 0.144 0.000 2.342 411 G HA2 0.469 4.429 3.960 0.000 0.000 0.297 411 G HA3 0.469 4.429 3.960 0.000 0.000 0.297 411 G C -2.093 172.866 174.900 0.099 0.000 1.313 411 G CA -0.589 44.677 45.100 0.277 0.000 0.830 411 G HN 0.555 nan 8.290 nan 0.000 0.506 412 I N 0.140 120.683 120.570 -0.045 0.000 2.827 412 I HA 0.624 4.794 4.170 0.000 0.000 0.298 412 I C 0.147 175.823 176.117 -0.735 0.000 1.235 412 I CA -0.746 60.243 61.300 -0.518 0.000 1.021 412 I CB 2.270 39.729 38.000 -0.900 0.000 1.259 412 I HN 0.925 nan 8.210 nan 0.000 0.427 413 S N 3.417 118.356 115.700 -1.269 0.000 2.672 413 S HA 0.799 5.269 4.470 0.000 0.000 0.276 413 S C -0.288 173.931 174.600 -0.634 0.000 1.207 413 S CA -0.143 57.277 58.200 -1.299 0.000 1.002 413 S CB 1.630 64.005 63.200 -1.375 0.000 0.998 413 S HN 0.728 nan 8.310 nan 0.000 0.542 414 T N -1.676 112.621 114.554 -0.430 0.000 2.916 414 T HA 0.700 5.051 4.350 0.000 0.000 0.292 414 T C -3.351 171.248 174.700 -0.170 0.000 1.055 414 T CA -2.263 59.696 62.100 -0.235 0.000 1.009 414 T CB 1.192 69.981 68.868 -0.132 0.000 1.118 414 T HN 0.449 nan 8.240 nan 0.000 0.497 415 P HA 0.245 nan 4.420 nan 0.000 0.275 415 P C 1.144 178.445 177.300 0.003 0.000 1.227 415 P CA -0.171 62.894 63.100 -0.059 0.000 0.781 415 P CB 0.378 32.052 31.700 -0.043 0.000 0.906 416 G N 1.943 110.765 108.800 0.036 0.000 2.559 416 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 416 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 416 G C 0.808 175.765 174.900 0.094 0.000 1.126 416 G CA 0.313 45.475 45.100 0.104 0.000 0.778 416 G HN 0.380 nan 8.290 nan 0.000 0.543 417 D N 0.420 120.853 120.400 0.055 0.000 2.347 417 D HA 0.041 4.681 4.640 0.000 0.000 0.215 417 D C 1.062 177.391 176.300 0.047 0.000 0.976 417 D CA 0.192 54.221 54.000 0.049 0.000 0.884 417 D CB 0.218 41.036 40.800 0.030 0.000 0.915 417 D HN 0.427 nan 8.370 nan 0.000 0.526 418 E N 1.377 121.605 120.200 0.046 0.000 2.398 418 E HA 0.048 4.398 4.350 0.000 0.000 0.263 418 E C 0.512 177.145 176.600 0.056 0.000 1.046 418 E CA -0.361 56.062 56.400 0.039 0.000 0.908 418 E CB 0.560 30.278 29.700 0.030 0.000 0.963 418 E HN 0.208 nan 8.360 nan 0.000 0.431 419 N N 1.320 120.038 118.700 0.030 0.000 2.364 419 N HA -0.001 4.739 4.740 0.000 0.000 0.264 419 N C 0.741 176.244 175.510 -0.011 0.000 1.263 419 N CA -0.307 52.758 53.050 0.024 0.000 0.959 419 N CB 0.498 38.987 38.487 0.003 0.000 1.204 419 N HN 0.413 nan 8.380 nan 0.000 0.550 420 R N -0.415 120.048 120.500 -0.062 0.000 2.083 420 R HA -0.144 4.197 4.340 0.000 0.000 0.237 420 R C 0.971 177.085 176.300 -0.311 0.000 1.137 420 R CA 1.569 57.498 56.100 -0.285 0.000 0.951 420 R CB -0.351 29.752 30.300 -0.329 0.000 0.851 420 R HN 0.571 nan 8.270 nan 0.000 0.434 421 N N 0.757 119.349 118.700 -0.180 0.000 2.069 421 N HA -0.189 4.551 4.740 0.000 0.000 0.191 421 N C 1.771 177.216 175.510 -0.108 0.000 1.031 421 N CA 1.651 54.616 53.050 -0.141 0.000 0.852 421 N CB -0.298 38.141 38.487 -0.080 0.000 1.018 421 N HN 0.423 nan 8.380 nan 0.000 0.423 422 Q N -0.024 119.735 119.800 -0.068 0.000 2.084 422 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 422 Q C 2.023 177.992 176.000 -0.051 0.000 0.978 422 Q CA 1.377 57.159 55.803 -0.035 0.000 0.844 422 Q CB -0.073 28.660 28.738 -0.009 0.000 0.898 422 Q HN 0.260 nan 8.270 nan 0.000 0.426 423 S N 0.202 115.867 115.700 -0.057 0.000 2.402 423 S HA -0.060 4.410 4.470 0.000 0.000 0.229 423 S C 1.813 176.368 174.600 -0.076 0.000 1.021 423 S CA 0.871 59.059 58.200 -0.020 0.000 0.974 423 S CB -0.000 63.265 63.200 0.108 0.000 0.800 423 S HN 0.309 nan 8.310 nan 0.000 0.484 424 M N 0.723 120.214 119.600 -0.181 0.000 2.254 424 M HA 0.138 4.618 4.480 0.000 0.000 0.265 424 M C 0.644 176.829 176.300 -0.191 0.000 1.066 424 M CA 0.948 56.135 55.300 -0.190 0.000 1.123 424 M CB -1.027 31.429 32.600 -0.239 0.000 1.388 424 M HN 0.219 nan 8.290 nan 0.000 0.425 425 L N 2.820 123.928 121.223 -0.191 0.000 2.536 425 L HA 0.050 4.390 4.340 0.000 0.000 0.242 425 L C 0.033 176.703 176.870 -0.333 0.000 1.280 425 L CA -0.469 54.185 54.840 -0.309 0.000 1.221 425 L CB -0.595 41.410 42.059 -0.090 0.000 1.449 425 L HN 0.192 nan 8.230 nan 0.000 0.405 426 D N -0.981 119.207 120.400 -0.354 0.000 3.110 426 D HA -0.041 4.599 4.640 0.000 0.000 0.254 426 D C 0.862 177.055 176.300 -0.178 0.000 1.283 426 D CA -0.499 53.389 54.000 -0.187 0.000 0.944 426 D CB 0.130 40.864 40.800 -0.109 0.000 1.066 426 D HN 0.250 nan 8.370 nan 0.000 0.496 427 Y N 0.861 121.161 120.300 0.001 0.000 2.274 427 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 427 Y C 2.807 178.709 175.900 0.004 0.000 1.145 427 Y CA 1.618 59.715 58.100 -0.004 0.000 1.203 427 Y CB -0.759 37.707 38.460 0.011 0.000 0.984 427 Y HN 0.296 nan 8.280 nan 0.000 0.533 428 T N -1.520 113.129 114.554 0.159 0.000 2.833 428 T HA -0.237 4.113 4.350 0.000 0.000 0.269 428 T C 1.919 176.670 174.700 0.085 0.000 1.054 428 T CA 1.449 63.634 62.100 0.142 0.000 1.135 428 T CB -0.288 68.641 68.868 0.103 0.000 0.869 428 T HN 0.358 nan 8.240 nan 0.000 0.466 429 R N 0.673 121.179 120.500 0.010 0.000 2.093 429 R HA 0.193 4.533 4.340 0.000 0.000 0.224 429 R C 2.465 178.734 176.300 -0.052 0.000 1.101 429 R CA 0.785 56.876 56.100 -0.015 0.000 0.979 429 R CB -0.370 29.907 30.300 -0.039 0.000 0.877 429 R HN 0.439 nan 8.270 nan 0.000 0.441 430 I N 1.249 121.738 120.570 -0.135 0.000 2.208 430 I HA -0.293 3.877 4.170 0.000 0.000 0.245 430 I C 1.525 177.379 176.117 -0.438 0.000 1.097 430 I CA 1.402 62.441 61.300 -0.436 0.000 1.363 430 I CB -0.317 37.433 38.000 -0.417 0.000 1.051 430 I HN 0.203 nan 8.210 nan 0.000 0.413 431 D N -0.110 120.192 120.400 -0.164 0.000 2.117 431 D HA -0.220 4.420 4.640 0.000 0.000 0.197 431 D C 1.907 178.043 176.300 -0.272 0.000 0.987 431 D CA 1.260 55.165 54.000 -0.158 0.000 0.829 431 D CB -0.346 40.545 40.800 0.153 0.000 0.961 431 D HN 0.357 nan 8.370 nan 0.000 0.460 432 Y N 1.288 121.465 120.300 -0.205 0.000 2.114 432 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 432 Y C 2.188 178.040 175.900 -0.080 0.000 1.143 432 Y CA 1.436 59.393 58.100 -0.239 0.000 1.135 432 Y CB -0.364 37.906 38.460 -0.317 0.000 0.980 432 Y HN -0.098 nan 8.280 nan 0.000 0.499 433 L N -0.207 121.036 121.223 0.034 0.000 2.017 433 L HA -0.270 4.070 4.340 0.000 0.000 0.208 433 L C 2.899 179.712 176.870 -0.094 0.000 1.073 433 L CA 1.521 56.380 54.840 0.032 0.000 0.745 433 L CB -1.146 40.955 42.059 0.071 0.000 0.894 433 L HN 0.583 nan 8.230 nan 0.000 0.432 434 c N -1.412 117.000 118.600 -0.312 0.000 2.435 434 c HA -0.067 4.503 4.570 0.000 0.000 0.279 434 c C 3.194 177.201 174.090 -0.138 0.000 1.321 434 c CA 0.298 56.509 56.329 -0.196 0.000 1.752 434 c CB -1.208 41.118 42.510 -0.305 0.000 1.959 434 c HN 0.619 nan 8.230 nan 0.000 0.500 435 S N 0.743 116.272 115.700 -0.285 0.000 2.383 435 S HA -0.204 4.266 4.470 0.000 0.000 0.227 435 S C 1.575 176.074 174.600 -0.169 0.000 1.026 435 S CA 1.715 59.737 58.200 -0.297 0.000 0.981 435 S CB -1.069 61.699 63.200 -0.720 0.000 0.818 435 S HN 0.782 nan 8.310 nan 0.000 0.472 436 H N 1.470 120.455 119.070 -0.142 0.000 2.363 436 H HA 0.249 4.805 4.556 0.000 0.000 0.301 436 H C 2.044 177.401 175.328 0.049 0.000 1.074 436 H CA 1.560 57.595 56.048 -0.021 0.000 1.354 436 H CB -0.379 29.320 29.762 -0.104 0.000 1.397 436 H HN 0.240 nan 8.280 nan 0.000 0.516 437 L N -0.636 120.629 121.223 0.070 0.000 2.083 437 L HA -0.241 4.099 4.340 0.000 0.000 0.209 437 L C 2.653 179.637 176.870 0.190 0.000 1.083 437 L CA 0.921 55.812 54.840 0.086 0.000 0.752 437 L CB -0.378 41.646 42.059 -0.059 0.000 0.899 437 L HN 0.471 nan 8.230 nan 0.000 0.433 438 c N -0.234 118.414 118.600 0.078 0.000 2.413 438 c HA -0.222 4.348 4.570 0.000 0.000 0.276 438 c C 2.713 176.749 174.090 -0.090 0.000 1.236 438 c CA 0.654 56.960 56.329 -0.038 0.000 1.735 438 c CB -0.857 41.566 42.510 -0.145 0.000 2.031 438 c HN 0.467 nan 8.230 nan 0.000 0.474 439 F N 0.366 120.312 119.950 -0.007 0.000 2.216 439 F HA -0.017 4.510 4.527 0.000 0.000 0.300 439 F C 2.031 177.875 175.800 0.073 0.000 1.085 439 F CA 1.412 59.427 58.000 0.025 0.000 1.326 439 F CB -0.734 38.232 39.000 -0.056 0.000 1.027 439 F HN 0.185 nan 8.300 nan 0.000 0.497 440 L N 0.478 121.844 121.223 0.238 0.000 2.027 440 L HA -0.215 4.125 4.340 0.000 0.000 0.206 440 L C 2.157 179.082 176.870 0.091 0.000 1.074 440 L CA 1.801 56.765 54.840 0.206 0.000 0.745 440 L CB -1.112 41.127 42.059 0.301 0.000 0.898 440 L HN 0.087 nan 8.230 nan 0.000 0.433 441 N N -0.142 118.517 118.700 -0.067 0.000 2.104 441 N HA -0.277 4.463 4.740 0.000 0.000 0.190 441 N C 1.968 177.345 175.510 -0.222 0.000 1.024 441 N CA 1.843 54.598 53.050 -0.491 0.000 0.853 441 N CB -0.211 37.802 38.487 -0.790 0.000 1.008 441 N HN 0.374 nan 8.380 nan 0.000 0.424 442 K N -0.299 120.057 120.400 -0.073 0.000 2.057 442 K HA -0.081 4.239 4.320 0.000 0.000 0.207 442 K C 1.819 178.491 176.600 0.120 0.000 1.049 442 K CA 1.092 57.406 56.287 0.045 0.000 0.931 442 K CB -0.340 32.217 32.500 0.095 0.000 0.714 442 K HN 0.116 nan 8.250 nan 0.000 0.440 443 V N 1.205 121.151 119.914 0.053 0.000 2.548 443 V HA -0.165 3.955 4.120 0.000 0.000 0.249 443 V C 1.991 177.982 176.094 -0.172 0.000 1.055 443 V CA 1.309 63.417 62.300 -0.320 0.000 1.065 443 V CB -0.166 31.285 31.823 -0.621 0.000 0.681 443 V HN 0.312 nan 8.190 nan 0.000 0.462 444 I N -0.330 120.188 120.570 -0.086 0.000 2.226 444 I HA -0.263 3.907 4.170 0.000 0.000 0.245 444 I C 2.544 178.628 176.117 -0.054 0.000 1.100 444 I CA 1.818 63.089 61.300 -0.048 0.000 1.374 444 I CB -0.395 37.594 38.000 -0.018 0.000 1.057 444 I HN 0.243 nan 8.210 nan 0.000 0.413 445 K N 0.352 120.710 120.400 -0.070 0.000 2.103 445 K HA -0.125 4.195 4.320 0.000 0.000 0.204 445 K C 1.944 178.533 176.600 -0.018 0.000 1.052 445 K CA 1.223 57.480 56.287 -0.050 0.000 0.945 445 K CB -0.006 32.451 32.500 -0.072 0.000 0.722 445 K HN 0.374 nan 8.250 nan 0.000 0.443 446 E N -0.049 120.152 120.200 0.002 0.000 2.216 446 E HA -0.016 4.334 4.350 0.000 0.000 0.192 446 E C 1.356 177.962 176.600 0.010 0.000 0.973 446 E CA 0.564 56.988 56.400 0.040 0.000 0.851 446 E CB 0.459 30.247 29.700 0.146 0.000 0.804 446 E HN 0.018 nan 8.360 nan 0.000 0.477 447 K N 0.290 120.660 120.400 -0.050 0.000 2.373 447 K HA 0.038 4.358 4.320 0.000 0.000 0.200 447 K C -0.189 176.387 176.600 -0.041 0.000 1.054 447 K CA 0.169 56.418 56.287 -0.064 0.000 1.065 447 K CB 0.808 33.212 32.500 -0.161 0.000 0.886 447 K HN -0.062 nan 8.250 nan 0.000 0.546 448 D N 1.248 121.629 120.400 -0.031 0.000 2.870 448 D HA -0.133 4.507 4.640 0.000 0.000 0.228 448 D C -0.307 175.995 176.300 0.004 0.000 1.147 448 D CA 0.593 54.591 54.000 -0.005 0.000 0.757 448 D CB -1.442 39.364 40.800 0.009 0.000 1.091 448 D HN 0.088 nan 8.370 nan 0.000 0.429 449 V N -1.389 118.516 119.914 -0.015 0.000 2.655 449 V HA 0.267 4.387 4.120 0.000 0.000 0.300 449 V C 1.021 177.137 176.094 0.037 0.000 1.044 449 V CA -0.426 61.879 62.300 0.008 0.000 1.095 449 V CB 1.453 33.265 31.823 -0.018 0.000 0.952 449 V HN 0.259 nan 8.190 nan 0.000 0.485 450 N N 4.154 122.885 118.700 0.051 0.000 3.245 450 N HA 0.198 4.938 4.740 0.000 0.000 0.296 450 N C -0.599 174.907 175.510 -0.006 0.000 1.254 450 N CA -0.087 52.988 53.050 0.043 0.000 1.190 450 N CB -0.277 38.248 38.487 0.064 0.000 1.460 450 N HN 0.694 nan 8.380 nan 0.000 0.538 451 V N 2.767 122.693 119.914 0.020 0.000 2.432 451 V HA 0.246 4.366 4.120 0.000 0.000 0.275 451 V C 1.068 177.099 176.094 -0.105 0.000 1.043 451 V CA -0.281 62.001 62.300 -0.032 0.000 0.925 451 V CB 1.563 33.472 31.823 0.144 0.000 0.985 451 V HN 0.400 nan 8.190 nan 0.000 0.466 452 K N 2.824 122.840 120.400 -0.640 0.000 2.438 452 K HA 0.454 4.774 4.320 0.000 0.000 0.206 452 K C 0.503 176.317 176.600 -1.311 0.000 1.081 452 K CA 0.190 55.995 56.287 -0.803 0.000 1.053 452 K CB 1.496 33.646 32.500 -0.584 0.000 0.908 452 K HN 0.871 nan 8.250 nan 0.000 0.556 453 G N 0.501 108.445 108.800 -1.426 0.000 2.523 453 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 453 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 453 G C -2.477 172.117 174.900 -0.510 0.000 1.450 453 G CA -0.604 43.728 45.100 -1.280 0.000 0.790 453 G HN 0.048 nan 8.290 nan 0.000 0.496 454 Y N 0.212 120.268 120.300 -0.406 0.000 2.362 454 Y HA 0.693 5.243 4.550 0.000 0.000 0.326 454 Y C -1.516 174.397 175.900 0.021 0.000 1.083 454 Y CA -1.034 57.044 58.100 -0.037 0.000 1.073 454 Y CB 1.616 40.230 38.460 0.256 0.000 1.211 454 Y HN 0.492 nan 8.280 nan 0.000 0.433 455 L N 6.684 127.640 121.223 -0.444 0.000 2.345 455 L HA 0.770 5.110 4.340 0.000 0.000 0.274 455 L C -0.055 176.556 176.870 -0.431 0.000 0.999 455 L CA -1.054 53.614 54.840 -0.288 0.000 0.849 455 L CB 1.578 43.484 42.059 -0.255 0.000 1.220 455 L HN 0.828 nan 8.230 nan 0.000 0.422 456 A N 3.689 126.318 122.820 -0.319 0.000 2.388 456 A HA 0.194 4.514 4.320 0.000 0.000 0.257 456 A C -0.751 176.829 177.584 -0.005 0.000 1.095 456 A CA -0.324 51.577 52.037 -0.228 0.000 0.791 456 A CB 0.543 19.454 19.000 -0.147 0.000 1.029 456 A HN 0.817 nan 8.150 nan 0.000 0.489 457 W N 2.291 123.544 121.300 -0.078 0.000 2.338 457 W HA 0.533 5.193 4.660 0.000 0.000 0.307 457 W C -0.312 176.266 176.519 0.099 0.000 1.167 457 W CA -0.093 57.261 57.345 0.016 0.000 1.208 457 W CB 1.290 30.784 29.460 0.055 0.000 1.228 457 W HN 0.882 nan 8.180 nan 0.000 0.499 458 A N 5.685 128.299 122.820 -0.343 0.000 2.430 458 A HA 0.369 4.689 4.320 0.000 0.000 0.300 458 A C 0.334 177.717 177.584 -0.335 0.000 1.124 458 A CA -0.722 50.831 52.037 -0.805 0.000 0.766 458 A CB 1.703 19.901 19.000 -1.337 0.000 1.328 458 A HN 0.877 nan 8.150 nan 0.000 0.424 459 L N 0.693 121.758 121.223 -0.263 0.000 2.013 459 L HA 0.117 4.457 4.340 0.000 0.000 0.212 459 L C 0.948 177.759 176.870 -0.097 0.000 1.073 459 L CA 2.131 56.909 54.840 -0.103 0.000 0.753 459 L CB -0.104 41.924 42.059 -0.051 0.000 0.890 459 L HN 0.878 nan 8.230 nan 0.000 0.432 460 G N -1.863 106.864 108.800 -0.122 0.000 2.708 460 G HA2 0.297 4.257 3.960 0.000 0.000 0.289 460 G HA3 0.297 4.257 3.960 0.000 0.000 0.289 460 G C -1.777 173.098 174.900 -0.042 0.000 1.416 460 G CA -0.687 44.367 45.100 -0.076 0.000 0.829 460 G HN -0.014 nan 8.290 nan 0.000 0.480 461 D N 0.655 121.049 120.400 -0.009 0.000 2.443 461 D HA 0.283 4.923 4.640 0.000 0.000 0.239 461 D C 0.320 176.830 176.300 0.351 0.000 1.136 461 D CA 0.689 54.774 54.000 0.143 0.000 0.879 461 D CB 1.152 41.986 40.800 0.056 0.000 1.195 461 D HN 0.560 nan 8.370 nan 0.000 0.443 462 N N -0.241 118.730 118.700 0.452 0.000 3.277 462 N HA 0.118 4.858 4.740 0.000 0.000 0.278 462 N C -1.551 174.023 175.510 0.107 0.000 1.544 462 N CA -0.876 52.398 53.050 0.375 0.000 0.869 462 N CB 0.187 38.752 38.487 0.130 0.000 1.584 462 N HN 0.303 nan 8.380 nan 0.000 0.564 463 Y N 0.567 120.739 120.300 -0.214 0.000 2.402 463 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 463 Y C -0.012 175.592 175.900 -0.493 0.000 1.076 463 Y CA -0.247 57.396 58.100 -0.761 0.000 1.299 463 Y CB 0.622 38.701 38.460 -0.634 0.000 1.197 463 Y HN 0.674 nan 8.280 nan 0.000 0.517 464 E N 6.075 125.557 120.200 -1.198 0.000 2.146 464 E HA 0.248 4.598 4.350 0.000 0.000 0.282 464 E C -1.356 174.593 176.600 -1.085 0.000 0.989 464 E CA -0.510 55.419 56.400 -0.785 0.000 0.799 464 E CB 0.001 29.547 29.700 -0.256 0.000 1.088 464 E HN 0.485 nan 8.360 nan 0.000 0.397 465 F N 4.645 124.253 119.950 -0.570 0.000 2.623 465 F HA -0.059 4.469 4.527 0.000 0.000 0.386 465 F C 1.417 177.177 175.800 -0.066 0.000 1.068 465 F CA 1.562 59.397 58.000 -0.275 0.000 1.265 465 F CB -0.123 38.765 39.000 -0.187 0.000 1.026 465 F HN 0.805 nan 8.300 nan 0.000 0.568 466 N N -0.820 118.119 118.700 0.398 0.000 2.951 466 N HA -0.240 4.500 4.740 0.000 0.000 0.213 466 N C 0.557 176.167 175.510 0.166 0.000 0.877 466 N CA 1.404 54.663 53.050 0.348 0.000 1.042 466 N CB -0.598 38.056 38.487 0.279 0.000 1.005 466 N HN 0.434 nan 8.380 nan 0.000 0.604 467 K N 0.470 120.866 120.400 -0.006 0.000 2.438 467 K HA 0.371 4.691 4.320 0.000 0.000 0.206 467 K C 1.405 177.927 176.600 -0.130 0.000 1.081 467 K CA 0.779 57.043 56.287 -0.039 0.000 1.053 467 K CB 0.618 33.096 32.500 -0.037 0.000 0.908 467 K HN 0.384 nan 8.250 nan 0.000 0.556 468 G N 1.933 110.567 108.800 -0.278 0.000 2.583 468 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 468 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 468 G C 0.230 174.699 174.900 -0.719 0.000 1.203 468 G CA 0.312 45.224 45.100 -0.313 0.000 0.987 468 G HN 0.217 nan 8.290 nan 0.000 0.554 469 F N 1.989 121.860 119.950 -0.132 0.000 2.684 469 F HA 0.344 4.872 4.527 0.000 0.000 0.298 469 F C 2.395 178.160 175.800 -0.059 0.000 1.120 469 F CA 0.838 58.709 58.000 -0.214 0.000 1.332 469 F CB 0.655 39.310 39.000 -0.575 0.000 0.986 469 F HN 0.556 nan 8.300 nan 0.000 0.524 470 T N -2.170 112.410 114.554 0.043 0.000 3.113 470 T HA 0.202 4.552 4.350 0.000 0.000 0.256 470 T C 0.475 175.194 174.700 0.032 0.000 1.131 470 T CA 0.524 62.657 62.100 0.055 0.000 1.074 470 T CB -0.703 68.186 68.868 0.035 0.000 0.944 470 T HN 0.038 nan 8.240 nan 0.000 0.516 471 V N -2.331 117.593 119.914 0.018 0.000 3.078 471 V HA 0.760 4.880 4.120 0.000 0.000 0.311 471 V C -1.190 174.928 176.094 0.041 0.000 1.138 471 V CA -1.768 60.515 62.300 -0.029 0.000 1.007 471 V CB 2.163 33.914 31.823 -0.119 0.000 1.045 471 V HN 0.139 nan 8.190 nan 0.000 0.432 472 R N 1.680 122.165 120.500 -0.024 0.000 2.534 472 R HA 0.631 4.971 4.340 0.000 0.000 0.301 472 R C -0.979 175.277 176.300 -0.074 0.000 0.961 472 R CA -0.439 55.700 56.100 0.064 0.000 0.871 472 R CB 2.088 32.433 30.300 0.075 0.000 1.170 472 R HN 0.824 nan 8.270 nan 0.000 0.446 473 F N -0.103 119.876 119.950 0.048 0.000 2.706 473 F HA 0.253 4.780 4.527 0.000 0.000 0.308 473 F C 1.501 177.287 175.800 -0.024 0.000 1.095 473 F CA -0.339 57.689 58.000 0.047 0.000 1.244 473 F CB 0.997 40.126 39.000 0.215 0.000 1.063 473 F HN 0.649 nan 8.300 nan 0.000 0.582 474 G N 0.246 109.112 108.800 0.110 0.000 2.544 474 G HA2 0.277 4.237 3.960 0.000 0.000 0.242 474 G HA3 0.277 4.237 3.960 0.000 0.000 0.242 474 G C 0.510 175.423 174.900 0.022 0.000 1.247 474 G CA -0.295 44.816 45.100 0.018 0.000 0.840 474 G HN 0.100 nan 8.290 nan 0.000 0.578 475 L N 0.847 122.074 121.223 0.007 0.000 2.446 475 L HA 0.173 4.513 4.340 0.000 0.000 0.219 475 L C 1.748 178.639 176.870 0.035 0.000 1.116 475 L CA 0.827 55.688 54.840 0.035 0.000 0.844 475 L CB -0.200 41.892 42.059 0.055 0.000 0.970 475 L HN 0.575 nan 8.230 nan 0.000 0.457 476 S N -2.173 113.533 115.700 0.011 0.000 2.513 476 S HA 0.496 4.966 4.470 0.000 0.000 0.299 476 S C -0.924 173.680 174.600 0.008 0.000 1.087 476 S CA -0.688 57.518 58.200 0.010 0.000 1.012 476 S CB 1.425 64.612 63.200 -0.022 0.000 1.044 476 S HN 0.068 nan 8.310 nan 0.000 0.485 477 Y N 2.639 122.870 120.300 -0.115 0.000 2.308 477 Y HA 0.688 5.238 4.550 0.000 0.000 0.329 477 Y C -0.751 175.002 175.900 -0.245 0.000 1.111 477 Y CA -0.856 57.147 58.100 -0.161 0.000 1.179 477 Y CB 0.721 39.093 38.460 -0.145 0.000 1.201 477 Y HN 0.700 nan 8.280 nan 0.000 0.483 478 I N 5.568 125.544 120.570 -0.990 0.000 2.465 478 I HA 0.180 4.350 4.170 0.000 0.000 0.291 478 I C -1.034 174.195 176.117 -1.481 0.000 1.014 478 I CA -1.002 59.699 61.300 -0.998 0.000 1.093 478 I CB 1.641 39.087 38.000 -0.922 0.000 1.267 478 I HN 0.571 nan 8.210 nan 0.000 0.431 479 D N 5.231 125.130 120.400 -0.835 0.000 2.325 479 D HA 0.078 4.718 4.640 0.000 0.000 0.251 479 D C 0.460 176.430 176.300 -0.550 0.000 1.196 479 D CA -0.047 53.619 54.000 -0.556 0.000 0.866 479 D CB 0.700 41.408 40.800 -0.153 0.000 1.101 479 D HN 0.391 nan 8.370 nan 0.000 0.476 480 W N 2.652 123.847 121.300 -0.175 0.000 2.611 480 W HA -0.035 4.625 4.660 0.000 0.000 0.251 480 W C 1.562 177.996 176.519 -0.143 0.000 1.265 480 W CA -0.490 56.733 57.345 -0.204 0.000 1.295 480 W CB 0.115 29.406 29.460 -0.281 0.000 1.129 480 W HN 0.368 nan 8.180 nan 0.000 0.630 481 N N 0.145 118.877 118.700 0.053 0.000 2.422 481 N HA -0.053 4.687 4.740 0.000 0.000 0.181 481 N C -0.071 175.441 175.510 0.003 0.000 1.080 481 N CA 0.905 53.974 53.050 0.031 0.000 0.893 481 N CB -0.015 38.484 38.487 0.021 0.000 0.973 481 N HN 0.026 nan 8.380 nan 0.000 0.456 482 N N 0.069 118.748 118.700 -0.036 0.000 3.151 482 N HA -0.028 4.712 4.740 0.000 0.000 0.219 482 N C 0.240 175.675 175.510 -0.125 0.000 1.434 482 N CA -0.123 52.893 53.050 -0.057 0.000 0.767 482 N CB 0.303 38.754 38.487 -0.061 0.000 1.564 482 N HN -0.175 nan 8.380 nan 0.000 0.612 483 V N 0.409 120.268 119.914 -0.091 0.000 3.510 483 V HA 0.053 4.174 4.120 0.000 0.000 0.270 483 V C 1.637 177.559 176.094 -0.287 0.000 1.201 483 V CA 1.426 63.636 62.300 -0.150 0.000 1.166 483 V CB -0.887 30.959 31.823 0.039 0.000 0.825 483 V HN 0.425 nan 8.190 nan 0.000 0.484 484 T N 0.874 115.157 114.554 -0.452 0.000 2.652 484 T HA -0.121 4.229 4.350 0.000 0.000 0.267 484 T C 0.681 175.054 174.700 -0.545 0.000 1.039 484 T CA 1.871 63.442 62.100 -0.881 0.000 1.153 484 T CB -0.420 68.032 68.868 -0.694 0.000 0.863 484 T HN 0.609 nan 8.240 nan 0.000 0.428 485 D N 1.409 121.606 120.400 -0.338 0.000 2.372 485 D HA 0.353 4.993 4.640 0.000 0.000 0.243 485 D C 0.035 176.214 176.300 -0.201 0.000 1.121 485 D CA 0.122 53.982 54.000 -0.234 0.000 0.898 485 D CB 0.640 41.343 40.800 -0.161 0.000 1.202 485 D HN 0.096 nan 8.370 nan 0.000 0.428 486 R N 1.590 121.999 120.500 -0.152 0.000 2.371 486 R HA 0.336 4.676 4.340 0.000 0.000 0.312 486 R C -1.080 175.177 176.300 -0.072 0.000 0.980 486 R CA -0.615 55.414 56.100 -0.118 0.000 0.867 486 R CB 1.106 31.341 30.300 -0.109 0.000 1.163 486 R HN 0.149 nan 8.270 nan 0.000 0.492 487 D N 3.082 123.466 120.400 -0.027 0.000 2.233 487 D HA 0.204 4.844 4.640 0.000 0.000 0.240 487 D C 0.162 176.462 176.300 0.001 0.000 1.074 487 D CA -0.461 53.530 54.000 -0.016 0.000 0.838 487 D CB 1.499 42.298 40.800 -0.002 0.000 1.124 487 D HN 0.267 nan 8.370 nan 0.000 0.475 488 L N 2.420 123.636 121.223 -0.011 0.000 2.540 488 L HA -0.008 4.332 4.340 0.000 0.000 0.276 488 L C 1.335 178.205 176.870 0.001 0.000 1.212 488 L CA 0.424 55.267 54.840 0.005 0.000 0.893 488 L CB 0.141 42.206 42.059 0.011 0.000 1.138 488 L HN 0.108 nan 8.230 nan 0.000 0.491 489 K N 2.787 123.194 120.400 0.011 0.000 2.140 489 K HA 0.154 4.474 4.320 0.000 0.000 0.237 489 K C 0.983 177.571 176.600 -0.020 0.000 1.045 489 K CA -0.913 55.362 56.287 -0.020 0.000 0.896 489 K CB 0.612 33.106 32.500 -0.010 0.000 1.122 489 K HN 0.352 nan 8.250 nan 0.000 0.503 490 K N 0.784 121.133 120.400 -0.085 0.000 2.113 490 K HA -0.168 4.152 4.320 0.000 0.000 0.208 490 K C 2.180 178.815 176.600 0.058 0.000 1.047 490 K CA 2.138 58.375 56.287 -0.083 0.000 0.928 490 K CB -0.510 31.790 32.500 -0.332 0.000 0.716 490 K HN 0.709 nan 8.250 nan 0.000 0.446 491 S N -0.080 115.649 115.700 0.049 0.000 2.355 491 S HA -0.084 4.386 4.470 0.000 0.000 0.222 491 S C 2.309 177.088 174.600 0.299 0.000 1.031 491 S CA 1.232 59.554 58.200 0.203 0.000 0.993 491 S CB -0.942 62.323 63.200 0.108 0.000 0.859 491 S HN 0.332 nan 8.310 nan 0.000 0.453 492 G N 1.326 110.229 108.800 0.172 0.000 2.442 492 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 492 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 492 G C 1.534 176.528 174.900 0.157 0.000 1.141 492 G CA 0.861 46.065 45.100 0.174 0.000 0.763 492 G HN 0.630 nan 8.290 nan 0.000 0.554 493 Q N -1.222 118.657 119.800 0.130 0.000 2.119 493 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 493 Q C 2.145 178.229 176.000 0.140 0.000 0.972 493 Q CA 1.264 57.129 55.803 0.103 0.000 0.847 493 Q CB -0.241 28.546 28.738 0.080 0.000 0.903 493 Q HN 0.724 nan 8.270 nan 0.000 0.433 494 W N 0.169 121.521 121.300 0.088 0.000 2.355 494 W HA -0.261 4.399 4.660 0.000 0.000 0.309 494 W C 1.886 178.525 176.519 0.200 0.000 1.206 494 W CA 1.253 58.672 57.345 0.123 0.000 1.284 494 W CB -0.501 29.025 29.460 0.111 0.000 1.145 494 W HN 0.135 nan 8.180 nan 0.000 0.502 495 Y N 1.698 121.759 120.300 -0.398 0.000 2.224 495 Y HA -0.246 4.304 4.550 0.000 0.000 0.289 495 Y C 2.762 178.424 175.900 -0.396 0.000 1.146 495 Y CA 2.475 60.155 58.100 -0.701 0.000 1.182 495 Y CB -1.140 37.180 38.460 -0.234 0.000 0.983 495 Y HN 0.268 nan 8.280 nan 0.000 0.524 496 Q N -1.109 118.593 119.800 -0.163 0.000 2.061 496 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 496 Q C 2.533 178.400 176.000 -0.222 0.000 0.984 496 Q CA 2.174 57.866 55.803 -0.185 0.000 0.846 496 Q CB -0.401 28.289 28.738 -0.081 0.000 0.902 496 Q HN 0.418 nan 8.270 nan 0.000 0.421 497 S N -0.601 114.976 115.700 -0.205 0.000 2.387 497 S HA -0.130 4.340 4.470 0.000 0.000 0.226 497 S C 1.570 176.009 174.600 -0.268 0.000 1.026 497 S CA 0.854 58.945 58.200 -0.182 0.000 0.972 497 S CB -0.479 62.671 63.200 -0.085 0.000 0.814 497 S HN 0.560 nan 8.310 nan 0.000 0.477 498 F N 2.074 121.654 119.950 -0.616 0.000 2.126 498 F HA -0.039 4.488 4.527 0.000 0.000 0.299 498 F C 1.732 177.201 175.800 -0.552 0.000 1.096 498 F CA 1.588 59.219 58.000 -0.614 0.000 1.255 498 F CB -0.331 38.065 39.000 -1.007 0.000 0.997 498 F HN 0.228 nan 8.300 nan 0.000 0.479 499 I N -0.730 119.553 120.570 -0.478 0.000 2.252 499 I HA -0.194 3.976 4.170 0.000 0.000 0.245 499 I C 0.548 176.454 176.117 -0.351 0.000 1.102 499 I CA 1.158 62.167 61.300 -0.485 0.000 1.385 499 I CB -0.434 37.314 38.000 -0.420 0.000 1.064 499 I HN -0.018 nan 8.210 nan 0.000 0.414 500 S N 2.042 117.577 115.700 -0.275 0.000 2.130 500 S HA 0.337 4.808 4.470 0.000 0.000 0.165 500 S C -2.138 172.363 174.600 -0.164 0.000 1.677 500 S CA -1.019 57.070 58.200 -0.185 0.000 1.227 500 S CB 0.735 63.856 63.200 -0.132 0.000 1.115 500 S HN 0.110 nan 8.310 nan 0.000 0.452 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 501 P CB 0.000 31.594 31.700 -0.176 0.000 0.726