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 2wxd_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 0.000 176.574 176.600 -0.043 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 3 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 4 I N 2.475 123.013 120.570 -0.053 0.000 2.378 4 I HA 0.322 4.492 4.170 0.000 0.000 0.291 4 I C -0.056 175.994 176.117 -0.111 0.000 0.992 4 I CA -0.382 60.868 61.300 -0.085 0.000 1.154 4 I CB 2.021 39.962 38.000 -0.097 0.000 1.315 4 I HN 0.243 nan 8.210 nan 0.000 0.448 5 T N 5.117 119.596 114.554 -0.124 0.000 2.779 5 T HA 0.411 4.761 4.350 0.000 0.000 0.280 5 T C -0.650 173.918 174.700 -0.219 0.000 0.987 5 T CA -0.297 61.717 62.100 -0.143 0.000 0.966 5 T CB 0.786 69.602 68.868 -0.086 0.000 0.933 5 T HN 0.503 nan 8.240 nan 0.000 0.442 6 c N 3.158 121.536 118.600 -0.371 0.000 2.493 6 c HA 0.529 5.099 4.570 0.000 0.000 0.326 6 c C 0.288 174.219 174.090 -0.265 0.000 1.200 6 c CA -1.058 54.952 56.329 -0.531 0.000 1.739 6 c CB 1.395 43.014 42.510 -1.486 0.000 2.300 6 c HN 0.831 nan 8.230 nan 0.000 0.500 7 Q N 0.766 120.539 119.800 -0.045 0.000 2.259 7 Q HA 0.243 4.583 4.340 0.000 0.000 0.249 7 Q C 0.464 176.710 176.000 0.410 0.000 0.914 7 Q CA 0.020 55.920 55.803 0.161 0.000 0.904 7 Q CB 1.386 30.259 28.738 0.226 0.000 1.213 7 Q HN 0.683 nan 8.270 nan 0.000 0.428 8 E N 0.570 120.958 120.200 0.312 0.000 2.413 8 E HA 0.109 4.459 4.350 0.000 0.000 0.203 8 E C -0.281 176.473 176.600 0.257 0.000 0.957 8 E CA 0.202 56.798 56.400 0.326 0.000 0.950 8 E CB 0.683 30.509 29.700 0.210 0.000 0.957 8 E HN 0.484 nan 8.360 nan 0.000 0.497 9 N N 0.836 119.526 118.700 -0.018 0.000 2.265 9 N HA 0.306 5.046 4.740 0.000 0.000 0.300 9 N C -0.595 174.501 175.510 -0.690 0.000 1.148 9 N CA -0.514 52.420 53.050 -0.193 0.000 0.772 9 N CB 2.149 40.593 38.487 -0.070 0.000 1.434 9 N HN -0.083 nan 8.380 nan 0.000 0.481 10 L N 1.852 122.745 121.223 -0.549 0.000 2.506 10 L HA 0.150 4.491 4.340 0.000 0.000 0.281 10 L C -1.525 175.148 176.870 -0.328 0.000 1.228 10 L CA -0.968 53.561 54.840 -0.518 0.000 0.850 10 L CB -0.272 41.691 42.059 -0.161 0.000 1.110 10 L HN 0.325 nan 8.230 nan 0.000 0.496 11 P HA 0.326 nan 4.420 nan 0.000 0.286 11 P C -1.083 175.993 177.300 -0.375 0.000 1.261 11 P CA -0.404 62.543 63.100 -0.255 0.000 0.821 11 P CB 0.765 32.405 31.700 -0.101 0.000 1.013 12 F N 0.189 120.159 119.950 0.033 0.000 2.379 12 F HA 0.328 4.855 4.527 0.000 0.000 0.332 12 F C 1.760 177.564 175.800 0.005 0.000 1.096 12 F CA -0.095 57.920 58.000 0.025 0.000 1.105 12 F CB 1.198 40.221 39.000 0.039 0.000 1.189 12 F HN 0.329 nan 8.300 nan 0.000 0.515 13 T N -3.858 110.807 114.554 0.185 0.000 3.091 13 T HA 0.063 4.413 4.350 0.000 0.000 0.277 13 T C 1.026 175.790 174.700 0.108 0.000 0.996 13 T CA 0.050 62.214 62.100 0.107 0.000 0.897 13 T CB -1.072 67.833 68.868 0.062 0.000 1.109 13 T HN 0.756 nan 8.240 nan 0.000 0.534 14 c N 0.485 119.159 118.600 0.123 0.000 2.576 14 c HA 0.559 5.129 4.570 0.000 0.000 0.267 14 c C 2.503 176.659 174.090 0.110 0.000 1.364 14 c CA -0.271 56.121 56.329 0.104 0.000 1.723 14 c CB -1.748 40.807 42.510 0.074 0.000 1.778 14 c HN 0.560 nan 8.230 nan 0.000 0.572 15 G N 0.955 109.775 108.800 0.032 0.000 2.744 15 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 15 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 15 G C 0.517 175.569 174.900 0.253 0.000 1.143 15 G CA 0.061 45.145 45.100 -0.028 0.000 0.788 15 G HN 0.562 nan 8.290 nan 0.000 0.534 16 N N 1.209 120.038 118.700 0.216 0.000 2.420 16 N HA 0.087 4.827 4.740 0.000 0.000 0.249 16 N C 1.621 177.266 175.510 0.224 0.000 1.033 16 N CA 0.234 53.405 53.050 0.202 0.000 0.944 16 N CB 1.218 39.779 38.487 0.123 0.000 1.113 16 N HN 0.041 nan 8.380 nan 0.000 0.502 17 T N -0.257 114.440 114.554 0.239 0.000 3.113 17 T HA -0.037 4.313 4.350 0.000 0.000 0.263 17 T C 0.723 175.464 174.700 0.069 0.000 1.143 17 T CA 0.562 62.765 62.100 0.171 0.000 1.090 17 T CB 0.060 68.990 68.868 0.104 0.000 0.922 17 T HN 0.281 nan 8.240 nan 0.000 0.521 18 D N 1.868 122.310 120.400 0.070 0.000 2.178 18 D HA 0.085 4.725 4.640 0.000 0.000 0.202 18 D C 2.175 178.496 176.300 0.035 0.000 0.974 18 D CA 1.310 55.332 54.000 0.037 0.000 0.841 18 D CB -0.271 40.551 40.800 0.036 0.000 0.953 18 D HN 0.639 nan 8.370 nan 0.000 0.478 19 A N -0.546 122.312 122.820 0.063 0.000 1.973 19 A HA 0.253 4.573 4.320 0.000 0.000 0.210 19 A C 0.713 178.336 177.584 0.064 0.000 1.200 19 A CA 0.154 52.222 52.037 0.052 0.000 0.707 19 A CB 0.332 19.370 19.000 0.062 0.000 0.862 19 A HN 0.193 nan 8.150 nan 0.000 0.461 20 L N 0.865 122.162 121.223 0.122 0.000 2.470 20 L HA 0.606 4.946 4.340 0.000 0.000 0.268 20 L C -1.285 175.678 176.870 0.156 0.000 0.964 20 L CA -0.364 54.583 54.840 0.178 0.000 0.839 20 L CB 1.859 44.089 42.059 0.285 0.000 1.276 20 L HN 0.546 nan 8.230 nan 0.000 0.403 21 N N 0.526 119.160 118.700 -0.110 0.000 3.277 21 N HA 0.348 5.088 4.740 0.000 0.000 0.278 21 N C 0.157 175.088 175.510 -0.965 0.000 1.544 21 N CA -0.278 52.328 53.050 -0.741 0.000 0.869 21 N CB 0.566 38.792 38.487 -0.434 0.000 1.584 21 N HN 0.287 nan 8.380 nan 0.000 0.564 22 S N -0.985 113.917 115.700 -1.330 0.000 2.419 22 S HA -0.129 4.341 4.470 0.000 0.000 0.233 22 S C 1.229 175.768 174.600 -0.102 0.000 1.016 22 S CA 1.315 59.072 58.200 -0.738 0.000 0.974 22 S CB -0.850 61.990 63.200 -0.600 0.000 0.786 22 S HN 0.493 nan 8.310 nan 0.000 0.492 23 S N 1.816 117.427 115.700 -0.149 0.000 2.507 23 S HA 0.039 4.509 4.470 0.000 0.000 0.235 23 S C 1.895 176.492 174.600 -0.005 0.000 0.988 23 S CA 0.824 59.001 58.200 -0.039 0.000 0.944 23 S CB -0.455 62.704 63.200 -0.067 0.000 0.762 23 S HN 0.673 nan 8.310 nan 0.000 0.526 24 S N 0.962 116.662 115.700 0.000 0.000 2.423 24 S HA 0.087 4.557 4.470 0.000 0.000 0.231 24 S C 0.425 174.935 174.600 -0.150 0.000 1.014 24 S CA 0.783 58.946 58.200 -0.062 0.000 0.965 24 S CB -0.135 63.019 63.200 -0.077 0.000 0.785 24 S HN 0.386 nan 8.310 nan 0.000 0.495 25 F N 1.449 121.345 119.950 -0.090 0.000 2.410 25 F HA 0.424 4.951 4.527 0.000 0.000 0.324 25 F C 1.095 176.870 175.800 -0.042 0.000 1.093 25 F CA -1.181 56.738 58.000 -0.134 0.000 1.028 25 F CB 0.230 39.045 39.000 -0.308 0.000 1.309 25 F HN -0.206 nan 8.300 nan 0.000 0.499 26 S N -0.033 115.779 115.700 0.186 0.000 2.579 26 S HA 0.029 4.499 4.470 0.000 0.000 0.275 26 S C 1.229 175.954 174.600 0.208 0.000 1.345 26 S CA 0.020 58.323 58.200 0.171 0.000 1.031 26 S CB 0.959 64.265 63.200 0.176 0.000 0.892 26 S HN 0.734 nan 8.310 nan 0.000 0.529 27 S N 1.210 116.996 115.700 0.143 0.000 2.419 27 S HA -0.173 4.297 4.470 0.000 0.000 0.233 27 S C 1.178 175.869 174.600 0.152 0.000 1.016 27 S CA 1.311 59.591 58.200 0.134 0.000 0.974 27 S CB -0.455 62.796 63.200 0.085 0.000 0.786 27 S HN 0.848 nan 8.310 nan 0.000 0.492 28 D N -0.038 120.456 120.400 0.157 0.000 2.349 28 D HA 0.052 4.692 4.640 0.000 0.000 0.224 28 D C 0.202 176.588 176.300 0.143 0.000 1.029 28 D CA -0.530 53.550 54.000 0.133 0.000 0.879 28 D CB -0.816 40.049 40.800 0.108 0.000 0.906 28 D HN 0.458 nan 8.370 nan 0.000 0.528 29 F N 1.544 121.502 119.950 0.015 0.000 2.529 29 F HA 0.168 4.695 4.527 0.000 0.000 0.365 29 F C 0.598 176.271 175.800 -0.212 0.000 1.102 29 F CA -0.532 57.402 58.000 -0.110 0.000 1.271 29 F CB 0.466 39.391 39.000 -0.126 0.000 1.120 29 F HN -0.183 nan 8.300 nan 0.000 0.579 30 I N 6.720 126.992 120.570 -0.498 0.000 2.353 30 I HA 0.192 4.362 4.170 0.000 0.000 0.293 30 I C -0.760 175.086 176.117 -0.452 0.000 0.992 30 I CA -0.377 60.740 61.300 -0.304 0.000 1.268 30 I CB 0.765 38.647 38.000 -0.196 0.000 1.387 30 I HN 0.409 nan 8.210 nan 0.000 0.478 31 F N 3.385 123.394 119.950 0.099 0.000 2.507 31 F HA 0.744 5.271 4.527 0.000 0.000 0.325 31 F C 0.664 176.528 175.800 0.106 0.000 1.116 31 F CA -0.302 57.802 58.000 0.173 0.000 0.930 31 F CB 2.190 41.271 39.000 0.135 0.000 1.146 31 F HN 0.595 nan 8.300 nan 0.000 0.447 32 G N 0.884 109.912 108.800 0.380 0.000 2.588 32 G HA2 0.645 4.605 3.960 0.000 0.000 0.281 32 G HA3 0.645 4.605 3.960 0.000 0.000 0.281 32 G C -1.672 173.424 174.900 0.326 0.000 1.223 32 G CA -0.164 45.107 45.100 0.286 0.000 0.871 32 G HN 0.907 nan 8.290 nan 0.000 0.492 33 V N -3.420 116.632 119.914 0.230 0.000 3.181 33 V HA 1.015 5.135 4.120 0.000 0.000 0.308 33 V C -0.249 175.953 176.094 0.180 0.000 1.214 33 V CA -0.441 61.955 62.300 0.160 0.000 1.053 33 V CB 1.182 33.091 31.823 0.144 0.000 1.069 33 V HN 2.309 nan 8.190 nan 0.000 0.441 34 A N 0.881 123.735 122.820 0.056 0.000 2.515 34 A HA 1.062 5.382 4.320 0.000 0.000 0.296 34 A C -0.303 177.139 177.584 -0.237 0.000 1.094 34 A CA 0.022 52.061 52.037 0.004 0.000 0.718 34 A CB 1.836 20.935 19.000 0.164 0.000 1.307 34 A HN 2.495 nan 8.150 nan 0.000 0.408 35 S N -0.399 115.222 115.700 -0.132 0.000 2.656 35 S HA 0.888 5.358 4.470 0.000 0.000 0.273 35 S C -0.556 174.091 174.600 0.078 0.000 1.168 35 S CA 0.129 58.217 58.200 -0.188 0.000 0.817 35 S CB 1.204 64.409 63.200 0.008 0.000 1.146 35 S HN 2.339 nan 8.310 nan 0.000 0.475 36 S N -0.286 115.447 115.700 0.054 0.000 2.588 36 S HA 0.801 5.271 4.470 0.000 0.000 0.275 36 S C 0.829 175.444 174.600 0.026 0.000 1.130 36 S CA -0.384 57.740 58.200 -0.126 0.000 0.855 36 S CB 1.135 63.825 63.200 -0.849 0.000 1.116 36 S HN 1.764 nan 8.310 nan 0.000 0.472 37 A N 1.105 123.992 122.820 0.111 0.000 1.898 37 A HA 0.043 4.363 4.320 0.000 0.000 0.216 37 A C 1.812 179.502 177.584 0.177 0.000 1.181 37 A CA 1.495 53.669 52.037 0.228 0.000 0.620 37 A CB -1.417 17.786 19.000 0.339 0.000 0.819 37 A HN 1.093 nan 8.150 nan 0.000 0.442 38 Y N 0.853 121.210 120.300 0.095 0.000 2.224 38 Y HA -0.236 4.314 4.550 0.000 0.000 0.289 38 Y C 2.423 178.315 175.900 -0.014 0.000 1.146 38 Y CA 2.280 60.423 58.100 0.072 0.000 1.182 38 Y CB -0.289 38.246 38.460 0.124 0.000 0.983 38 Y HN 0.456 nan 8.280 nan 0.000 0.524 39 Q N -0.470 119.267 119.800 -0.105 0.000 2.297 39 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 39 Q C 1.980 177.966 176.000 -0.023 0.000 0.962 39 Q CA 1.712 57.434 55.803 -0.136 0.000 0.879 39 Q CB 0.042 28.698 28.738 -0.136 0.000 0.947 39 Q HN 0.789 nan 8.270 nan 0.000 0.462 40 I N -4.214 116.373 120.570 0.028 0.000 4.433 40 I HA 0.147 4.317 4.170 0.000 0.000 0.322 40 I C 1.444 177.637 176.117 0.127 0.000 1.284 40 I CA 0.081 61.448 61.300 0.113 0.000 1.269 40 I CB 0.265 38.352 38.000 0.146 0.000 1.219 40 I HN -0.115 nan 8.210 nan 0.000 0.436 41 E N 2.396 122.653 120.200 0.096 0.000 2.060 41 E HA 0.323 4.673 4.350 0.000 0.000 0.189 41 E C 0.998 177.639 176.600 0.069 0.000 0.974 41 E CA 0.805 57.278 56.400 0.121 0.000 0.808 41 E CB 0.012 29.777 29.700 0.108 0.000 0.768 41 E HN 0.634 nan 8.360 nan 0.000 0.453 42 G N 0.155 108.944 108.800 -0.017 0.000 2.612 42 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 42 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 42 G C 0.496 175.342 174.900 -0.090 0.000 1.274 42 G CA -0.144 44.924 45.100 -0.053 0.000 0.849 42 G HN 0.150 nan 8.290 nan 0.000 0.595 43 T N -0.973 113.529 114.554 -0.086 0.000 3.088 43 T HA 0.281 4.631 4.350 0.000 0.000 0.259 43 T C 1.781 176.371 174.700 -0.184 0.000 1.122 43 T CA 0.901 62.947 62.100 -0.089 0.000 1.095 43 T CB 0.084 68.927 68.868 -0.042 0.000 0.930 43 T HN 1.300 nan 8.240 nan 0.000 0.508 44 I N 2.266 122.681 120.570 -0.259 0.000 2.821 44 I HA 0.275 4.445 4.170 0.000 0.000 0.294 44 I C 1.384 177.094 176.117 -0.677 0.000 1.210 44 I CA 1.647 62.702 61.300 -0.409 0.000 1.430 44 I CB -0.175 37.571 38.000 -0.424 0.000 1.356 44 I HN 0.598 nan 8.210 nan 0.000 0.563 45 G N 5.886 114.390 108.800 -0.492 0.000 2.179 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 45 G C 0.158 174.907 174.900 -0.252 0.000 0.977 45 G CA 0.522 45.346 45.100 -0.459 0.000 0.641 45 G HN 0.940 nan 8.290 nan 0.000 0.533 46 R N -0.683 119.707 120.500 -0.183 0.000 2.888 46 R HA 0.761 5.101 4.340 0.000 0.000 0.264 46 R C 0.671 176.954 176.300 -0.028 0.000 1.045 46 R CA -0.454 55.613 56.100 -0.056 0.000 0.962 46 R CB 0.632 30.928 30.300 -0.007 0.000 1.210 46 R HN 0.604 nan 8.270 nan 0.000 0.479 47 G N 0.767 109.575 108.800 0.014 0.000 2.653 47 G HA2 0.376 4.336 3.960 0.000 0.000 0.265 47 G HA3 0.376 4.336 3.960 0.000 0.000 0.265 47 G C -0.510 174.392 174.900 0.003 0.000 1.237 47 G CA -1.052 44.049 45.100 0.001 0.000 0.946 47 G HN 0.355 nan 8.290 nan 0.000 0.522 48 L N 0.692 121.901 121.223 -0.022 0.000 2.325 48 L HA 0.376 4.716 4.340 0.000 0.000 0.279 48 L C 0.131 176.988 176.870 -0.022 0.000 1.054 48 L CA -0.927 53.899 54.840 -0.023 0.000 0.804 48 L CB 1.657 43.674 42.059 -0.070 0.000 1.200 48 L HN 0.803 nan 8.230 nan 0.000 0.436 49 N N 1.475 120.190 118.700 0.024 0.000 2.653 49 N HA 0.368 5.108 4.740 0.000 0.000 0.294 49 N C 0.580 176.093 175.510 0.005 0.000 1.305 49 N CA -0.960 52.105 53.050 0.025 0.000 0.827 49 N CB 0.762 39.322 38.487 0.122 0.000 1.415 49 N HN 0.609 nan 8.380 nan 0.000 0.546 50 I N -4.464 116.101 120.570 -0.009 0.000 2.676 50 I HA 0.137 4.307 4.170 0.000 0.000 0.259 50 I C 0.783 176.804 176.117 -0.161 0.000 1.194 50 I CA 0.564 61.809 61.300 -0.091 0.000 1.473 50 I CB -0.254 37.665 38.000 -0.136 0.000 1.096 50 I HN 0.426 nan 8.210 nan 0.000 0.443 51 W N 2.312 123.543 121.300 -0.114 0.000 2.418 51 W HA -0.073 4.587 4.660 0.000 0.000 0.292 51 W C 2.299 178.736 176.519 -0.137 0.000 1.213 51 W CA 1.117 58.308 57.345 -0.256 0.000 1.283 51 W CB -0.127 28.849 29.460 -0.806 0.000 1.119 51 W HN 0.149 nan 8.180 nan 0.000 0.542 52 D N -0.624 119.856 120.400 0.132 0.000 2.104 52 D HA -0.158 4.482 4.640 0.000 0.000 0.194 52 D C 2.326 178.670 176.300 0.074 0.000 0.994 52 D CA 1.890 55.983 54.000 0.157 0.000 0.830 52 D CB -1.094 39.715 40.800 0.015 0.000 0.959 52 D HN 0.273 nan 8.370 nan 0.000 0.452 53 G N 0.320 109.123 108.800 0.004 0.000 2.421 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 53 G C 1.483 176.415 174.900 0.052 0.000 1.171 53 G CA 0.361 45.446 45.100 -0.024 0.000 0.775 53 G HN 0.228 nan 8.290 nan 0.000 0.543 54 F N 2.644 122.538 119.950 -0.093 0.000 2.113 54 F HA -0.098 4.429 4.527 0.000 0.000 0.297 54 F C 3.058 178.903 175.800 0.075 0.000 1.103 54 F CA 2.322 60.297 58.000 -0.041 0.000 1.248 54 F CB -0.672 38.105 39.000 -0.371 0.000 0.999 54 F HN 0.212 nan 8.300 nan 0.000 0.475 55 T N -2.689 111.968 114.554 0.172 0.000 2.881 55 T HA -0.213 4.137 4.350 0.000 0.000 0.270 55 T C 1.573 176.261 174.700 -0.019 0.000 1.068 55 T CA 2.020 64.187 62.100 0.112 0.000 1.131 55 T CB -0.773 68.284 68.868 0.315 0.000 0.871 55 T HN 0.421 nan 8.240 nan 0.000 0.479 56 H N 0.205 119.230 119.070 -0.075 0.000 2.486 56 H HA 0.401 4.957 4.556 0.000 0.000 0.287 56 H C 2.473 177.675 175.328 -0.210 0.000 1.010 56 H CA 0.842 56.827 56.048 -0.104 0.000 1.324 56 H CB -0.030 29.694 29.762 -0.063 0.000 1.446 56 H HN 0.288 nan 8.280 nan 0.000 0.537 57 R N -0.141 120.236 120.500 -0.204 0.000 2.093 57 R HA -0.040 4.300 4.340 0.000 0.000 0.224 57 R C -0.250 175.618 176.300 -0.721 0.000 1.101 57 R CA 0.991 56.784 56.100 -0.511 0.000 0.979 57 R CB 0.284 30.159 30.300 -0.708 0.000 0.877 57 R HN 0.235 nan 8.270 nan 0.000 0.441 58 Y N -0.019 120.091 120.300 -0.317 0.000 2.562 58 Y HA 0.354 4.904 4.550 0.000 0.000 0.363 58 Y C -1.935 173.705 175.900 -0.434 0.000 0.991 58 Y CA -2.760 55.099 58.100 -0.401 0.000 1.121 58 Y CB 1.439 39.546 38.460 -0.589 0.000 1.159 58 Y HN 0.107 nan 8.280 nan 0.000 0.651 59 P HA -0.178 nan 4.420 nan 0.000 0.219 59 P C 1.027 177.967 177.300 -0.601 0.000 1.146 59 P CA 1.535 64.368 63.100 -0.446 0.000 0.808 59 P CB 0.337 31.726 31.700 -0.518 0.000 0.779 60 N N 0.261 118.664 118.700 -0.495 0.000 2.550 60 N HA -0.126 4.614 4.740 0.000 0.000 0.186 60 N C 1.170 176.643 175.510 -0.063 0.000 1.110 60 N CA 0.994 53.897 53.050 -0.245 0.000 0.912 60 N CB -0.757 37.686 38.487 -0.074 0.000 0.968 60 N HN 0.186 nan 8.380 nan 0.000 0.448 61 K N -0.652 119.684 120.400 -0.107 0.000 2.361 61 K HA 0.163 4.483 4.320 0.000 0.000 0.194 61 K C 1.547 178.227 176.600 0.134 0.000 1.032 61 K CA 0.130 56.403 56.287 -0.023 0.000 1.048 61 K CB 0.242 32.628 32.500 -0.190 0.000 0.842 61 K HN 0.109 nan 8.250 nan 0.000 0.526 62 S N 0.240 115.987 115.700 0.079 0.000 2.387 62 S HA 0.028 4.498 4.470 0.000 0.000 0.226 62 S C 0.658 175.476 174.600 0.363 0.000 1.026 62 S CA 1.092 59.487 58.200 0.324 0.000 0.972 62 S CB 0.160 63.496 63.200 0.228 0.000 0.814 62 S HN 0.450 nan 8.310 nan 0.000 0.477 63 G N -0.614 108.325 108.800 0.232 0.000 2.340 63 G HA2 0.358 4.318 3.960 0.000 0.000 0.298 63 G HA3 0.358 4.318 3.960 0.000 0.000 0.298 63 G C -2.945 172.079 174.900 0.206 0.000 1.498 63 G CA -0.609 44.603 45.100 0.187 0.000 0.847 63 G HN -0.100 nan 8.290 nan 0.000 0.594 64 P HA 0.026 nan 4.420 nan 0.000 0.220 64 P C 1.123 178.505 177.300 0.138 0.000 1.148 64 P CA 1.587 64.774 63.100 0.145 0.000 0.803 64 P CB 0.189 31.939 31.700 0.084 0.000 0.782 65 D N -2.435 118.041 120.400 0.127 0.000 2.328 65 D HA -0.108 4.532 4.640 0.000 0.000 0.226 65 D C 0.198 176.590 176.300 0.154 0.000 1.066 65 D CA -0.154 53.895 54.000 0.081 0.000 0.861 65 D CB -1.571 39.289 40.800 0.100 0.000 0.912 65 D HN 0.338 nan 8.370 nan 0.000 0.521 66 H N -1.947 117.165 119.070 0.070 0.000 3.010 66 H HA -0.130 4.426 4.556 0.000 0.000 0.272 66 H C 0.941 176.320 175.328 0.084 0.000 1.151 66 H CA -0.126 55.956 56.048 0.056 0.000 1.159 66 H CB -1.485 28.284 29.762 0.011 0.000 1.295 66 H HN 0.401 nan 8.280 nan 0.000 0.344 67 G N 0.829 109.793 108.800 0.273 0.000 2.569 67 G HA2 0.349 4.309 3.960 0.000 0.000 0.249 67 G HA3 0.349 4.309 3.960 0.000 0.000 0.249 67 G C 0.291 175.351 174.900 0.266 0.000 1.216 67 G CA 0.250 45.545 45.100 0.325 0.000 0.845 67 G HN 0.509 nan 8.290 nan 0.000 0.568 68 N N -1.917 116.876 118.700 0.156 0.000 2.972 68 N HA 0.484 5.224 4.740 0.000 0.000 0.262 68 N C 0.482 175.793 175.510 -0.331 0.000 1.478 68 N CA -0.244 52.662 53.050 -0.241 0.000 0.841 68 N CB 0.830 39.305 38.487 -0.020 0.000 1.512 68 N HN 0.470 nan 8.380 nan 0.000 0.548 69 G N -1.273 107.189 108.800 -0.564 0.000 3.327 69 G HA2 0.022 3.982 3.960 0.000 0.000 0.240 69 G HA3 0.022 3.982 3.960 0.000 0.000 0.240 69 G C -0.087 174.638 174.900 -0.292 0.000 1.222 69 G CA -0.123 44.553 45.100 -0.706 0.000 0.871 69 G HN 0.563 nan 8.290 nan 0.000 0.525 70 D N 0.826 121.197 120.400 -0.049 0.000 2.123 70 D HA -0.113 4.527 4.640 0.000 0.000 0.196 70 D C 2.715 179.010 176.300 -0.009 0.000 0.992 70 D CA 2.083 56.093 54.000 0.017 0.000 0.833 70 D CB 0.127 40.981 40.800 0.090 0.000 0.954 70 D HN 0.482 nan 8.370 nan 0.000 0.455 71 T N -4.922 109.636 114.554 0.006 0.000 3.075 71 T HA 0.126 4.476 4.350 0.000 0.000 0.251 71 T C 1.294 176.039 174.700 0.075 0.000 0.979 71 T CA 0.956 63.076 62.100 0.033 0.000 1.033 71 T CB 0.324 69.214 68.868 0.037 0.000 1.104 71 T HN 0.113 nan 8.240 nan 0.000 0.473 72 T N 1.308 115.912 114.554 0.083 0.000 11.382 72 T HA -0.371 3.979 4.350 0.000 0.000 0.352 72 T C 1.362 176.283 174.700 0.368 0.000 1.491 72 T CA 2.937 65.157 62.100 0.199 0.000 1.964 72 T CB -1.667 67.328 68.868 0.212 0.000 2.276 72 T HN 1.309 nan 8.240 nan 0.000 0.335 73 C N 1.220 120.783 119.300 0.440 0.000 2.573 73 C HA 0.470 4.930 4.460 0.000 0.000 0.273 73 C C 1.068 176.242 174.990 0.307 0.000 1.346 73 C CA 0.766 60.012 59.018 0.380 0.000 1.702 73 C CB -1.728 26.190 27.740 0.297 0.000 1.751 73 C HN 1.035 nan 8.230 nan 0.000 0.583 74 D N 1.065 121.625 120.400 0.266 0.000 2.697 74 D HA -0.162 4.478 4.640 0.000 0.000 0.238 74 D C 1.046 177.497 176.300 0.252 0.000 1.152 74 D CA 0.955 55.097 54.000 0.238 0.000 0.666 74 D CB -1.380 39.569 40.800 0.249 0.000 1.037 74 D HN 0.597 nan 8.370 nan 0.000 0.423 75 S N -0.687 115.164 115.700 0.253 0.000 2.515 75 S HA -0.061 4.409 4.470 0.000 0.000 0.231 75 S C 1.415 176.214 174.600 0.332 0.000 0.987 75 S CA 0.361 58.734 58.200 0.288 0.000 0.936 75 S CB -0.155 63.218 63.200 0.288 0.000 0.766 75 S HN 0.550 nan 8.310 nan 0.000 0.528 76 F N 2.882 122.873 119.950 0.069 0.000 2.095 76 F HA -0.195 4.332 4.527 0.000 0.000 0.298 76 F C 2.307 178.187 175.800 0.132 0.000 1.104 76 F CA 1.629 59.586 58.000 -0.071 0.000 1.232 76 F CB -0.556 38.292 39.000 -0.255 0.000 0.987 76 F HN 0.116 nan 8.300 nan 0.000 0.475 77 S N -1.569 114.052 115.700 -0.132 0.000 2.395 77 S HA -0.100 4.370 4.470 0.000 0.000 0.225 77 S C 0.842 175.137 174.600 -0.509 0.000 1.027 77 S CA 0.762 58.683 58.200 -0.465 0.000 0.965 77 S CB -0.399 62.290 63.200 -0.852 0.000 0.812 77 S HN 0.437 nan 8.310 nan 0.000 0.482 78 Y N 1.786 122.092 120.300 0.010 0.000 2.708 78 Y HA 0.222 4.772 4.550 0.000 0.000 0.287 78 Y C 1.439 177.259 175.900 -0.132 0.000 1.145 78 Y CA -1.852 56.178 58.100 -0.117 0.000 1.249 78 Y CB -1.008 37.413 38.460 -0.065 0.000 1.152 78 Y HN 0.446 nan 8.280 nan 0.000 0.532 79 W N 0.067 121.386 121.300 0.032 0.000 2.325 79 W HA -0.281 4.379 4.660 0.000 0.000 0.299 79 W C 1.409 177.884 176.519 -0.072 0.000 1.215 79 W CA 1.606 58.931 57.345 -0.035 0.000 1.244 79 W CB -0.986 28.391 29.460 -0.139 0.000 1.140 79 W HN 0.239 nan 8.180 nan 0.000 0.523 80 Q N 1.571 120.776 119.800 -0.991 0.000 2.170 80 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 80 Q C 2.089 177.883 176.000 -0.342 0.000 0.976 80 Q CA 1.989 57.323 55.803 -0.782 0.000 0.858 80 Q CB -0.274 27.846 28.738 -1.029 0.000 0.907 80 Q HN 0.005 nan 8.270 nan 0.000 0.433 81 K N 0.555 120.809 120.400 -0.243 0.000 2.148 81 K HA -0.096 4.224 4.320 0.000 0.000 0.204 81 K C 1.493 178.016 176.600 -0.128 0.000 1.050 81 K CA 1.214 57.407 56.287 -0.156 0.000 0.942 81 K CB -0.248 32.172 32.500 -0.134 0.000 0.724 81 K HN 0.355 nan 8.250 nan 0.000 0.446 82 D N 1.132 121.473 120.400 -0.098 0.000 2.097 82 D HA -0.087 4.553 4.640 0.000 0.000 0.195 82 D C 2.079 178.258 176.300 -0.202 0.000 0.989 82 D CA 0.829 54.750 54.000 -0.132 0.000 0.827 82 D CB -0.251 40.498 40.800 -0.085 0.000 0.966 82 D HN 0.156 nan 8.370 nan 0.000 0.456 83 I N 1.244 121.721 120.570 -0.155 0.000 2.286 83 I HA -0.245 3.925 4.170 0.000 0.000 0.248 83 I C 1.731 177.771 176.117 -0.128 0.000 1.115 83 I CA 1.054 62.271 61.300 -0.137 0.000 1.392 83 I CB -0.185 37.785 38.000 -0.050 0.000 1.065 83 I HN -0.126 nan 8.210 nan 0.000 0.418 84 D N 0.534 120.857 120.400 -0.130 0.000 2.144 84 D HA -0.128 4.512 4.640 0.000 0.000 0.199 84 D C 2.355 178.595 176.300 -0.099 0.000 0.984 84 D CA 1.012 54.946 54.000 -0.110 0.000 0.834 84 D CB -0.298 40.432 40.800 -0.118 0.000 0.955 84 D HN 0.133 nan 8.370 nan 0.000 0.465 85 V N 0.832 120.680 119.914 -0.110 0.000 2.295 85 V HA -0.219 3.901 4.120 0.000 0.000 0.246 85 V C 2.590 178.633 176.094 -0.086 0.000 1.049 85 V CA 1.188 63.433 62.300 -0.092 0.000 1.024 85 V CB -0.452 31.313 31.823 -0.097 0.000 0.648 85 V HN 0.187 nan 8.190 nan 0.000 0.447 86 L N -0.017 121.132 121.223 -0.124 0.000 2.083 86 L HA -0.196 4.144 4.340 0.000 0.000 0.209 86 L C 2.384 179.215 176.870 -0.065 0.000 1.083 86 L CA 1.917 56.695 54.840 -0.102 0.000 0.752 86 L CB -0.636 41.327 42.059 -0.160 0.000 0.899 86 L HN 0.385 nan 8.230 nan 0.000 0.433 87 D N 0.158 120.517 120.400 -0.068 0.000 2.097 87 D HA -0.201 4.439 4.640 0.000 0.000 0.195 87 D C 2.050 178.319 176.300 -0.051 0.000 0.989 87 D CA 1.311 55.281 54.000 -0.051 0.000 0.827 87 D CB 0.103 40.872 40.800 -0.053 0.000 0.966 87 D HN 0.294 nan 8.370 nan 0.000 0.456 88 E N -0.337 119.830 120.200 -0.055 0.000 2.085 88 E HA -0.157 4.193 4.350 0.000 0.000 0.194 88 E C 2.252 178.820 176.600 -0.053 0.000 0.994 88 E CA 0.656 57.026 56.400 -0.050 0.000 0.801 88 E CB -0.124 29.548 29.700 -0.047 0.000 0.743 88 E HN 0.378 nan 8.360 nan 0.000 0.453 89 L N 0.512 121.703 121.223 -0.054 0.000 2.376 89 L HA -0.047 4.293 4.340 0.000 0.000 0.219 89 L C 0.722 177.527 176.870 -0.107 0.000 1.133 89 L CA 0.033 54.826 54.840 -0.078 0.000 0.816 89 L CB -0.292 41.736 42.059 -0.051 0.000 0.933 89 L HN 0.206 nan 8.230 nan 0.000 0.449 90 N N 0.144 118.800 118.700 -0.073 0.000 2.735 90 N HA -0.177 4.563 4.740 0.000 0.000 0.248 90 N C 0.074 175.555 175.510 -0.049 0.000 1.083 90 N CA 0.676 53.691 53.050 -0.059 0.000 0.703 90 N CB -0.733 37.711 38.487 -0.072 0.000 1.005 90 N HN 0.376 nan 8.380 nan 0.000 0.550 91 A N -0.609 122.189 122.820 -0.036 0.000 2.483 91 A HA 0.388 4.708 4.320 0.000 0.000 0.238 91 A C 1.501 179.114 177.584 0.049 0.000 1.070 91 A CA 0.783 52.828 52.037 0.014 0.000 0.770 91 A CB 0.156 19.180 19.000 0.041 0.000 1.008 91 A HN 0.653 nan 8.150 nan 0.000 0.497 92 T N -0.517 114.090 114.554 0.088 0.000 3.054 92 T HA 0.488 4.838 4.350 0.000 0.000 0.255 92 T C 0.624 175.391 174.700 0.112 0.000 1.035 92 T CA 0.383 62.536 62.100 0.089 0.000 0.941 92 T CB 0.103 69.023 68.868 0.087 0.000 1.026 92 T HN 1.307 nan 8.240 nan 0.000 0.533 93 G N 0.067 108.945 108.800 0.131 0.000 2.660 93 G HA2 0.559 4.519 3.960 0.000 0.000 0.294 93 G HA3 0.559 4.519 3.960 0.000 0.000 0.294 93 G C -2.416 172.633 174.900 0.249 0.000 1.369 93 G CA -0.928 44.282 45.100 0.185 0.000 0.912 93 G HN 0.182 nan 8.290 nan 0.000 0.479 94 Y N 0.904 121.297 120.300 0.155 0.000 2.362 94 Y HA 0.636 5.186 4.550 0.000 0.000 0.326 94 Y C -0.462 175.559 175.900 0.202 0.000 1.083 94 Y CA -1.396 56.794 58.100 0.150 0.000 1.073 94 Y CB 1.760 40.326 38.460 0.177 0.000 1.211 94 Y HN 0.650 nan 8.280 nan 0.000 0.433 95 R N 7.077 127.469 120.500 -0.180 0.000 2.229 95 R HA 0.600 4.940 4.340 0.000 0.000 0.328 95 R C -1.590 174.406 176.300 -0.507 0.000 1.009 95 R CA -0.346 55.589 56.100 -0.274 0.000 0.864 95 R CB 0.426 30.642 30.300 -0.140 0.000 1.085 95 R HN 0.578 nan 8.270 nan 0.000 0.453 96 F N 0.983 120.632 119.950 -0.502 0.000 2.640 96 F HA 0.671 5.198 4.527 0.000 0.000 0.324 96 F C -1.047 174.684 175.800 -0.116 0.000 1.077 96 F CA -1.108 56.665 58.000 -0.378 0.000 0.965 96 F CB 1.491 40.234 39.000 -0.429 0.000 1.351 96 F HN 0.422 nan 8.300 nan 0.000 0.487 97 S N 1.209 116.997 115.700 0.147 0.000 2.568 97 S HA 0.739 5.209 4.470 0.000 0.000 0.302 97 S C -0.927 173.813 174.600 0.234 0.000 1.082 97 S CA -0.757 57.504 58.200 0.102 0.000 1.009 97 S CB 1.326 64.614 63.200 0.147 0.000 1.069 97 S HN 0.732 nan 8.310 nan 0.000 0.500 98 I N 2.335 122.949 120.570 0.074 0.000 2.395 98 I HA 0.414 4.584 4.170 0.000 0.000 0.289 98 I C 0.626 176.904 176.117 0.268 0.000 1.023 98 I CA -0.580 60.668 61.300 -0.088 0.000 1.350 98 I CB 1.274 39.119 38.000 -0.258 0.000 1.409 98 I HN 0.888 nan 8.210 nan 0.000 0.507 99 A N 7.162 130.219 122.820 0.396 0.000 2.350 99 A HA 0.033 4.353 4.320 0.000 0.000 0.293 99 A C 0.689 178.554 177.584 0.467 0.000 1.231 99 A CA -0.454 51.849 52.037 0.444 0.000 0.883 99 A CB -0.027 19.225 19.000 0.420 0.000 1.133 99 A HN 0.969 nan 8.150 nan 0.000 0.533 100 W N 3.385 124.775 121.300 0.150 0.000 2.318 100 W HA -0.276 4.384 4.660 0.000 0.000 0.313 100 W C 2.094 178.626 176.519 0.022 0.000 1.221 100 W CA 2.596 59.836 57.345 -0.175 0.000 1.266 100 W CB -0.881 28.270 29.460 -0.515 0.000 1.150 100 W HN 0.786 nan 8.180 nan 0.000 0.496 101 S N -0.070 115.815 115.700 0.308 0.000 2.500 101 S HA -0.173 4.297 4.470 0.000 0.000 0.239 101 S C 1.951 176.675 174.600 0.208 0.000 0.989 101 S CA 1.240 59.549 58.200 0.182 0.000 0.951 101 S CB -0.467 62.795 63.200 0.102 0.000 0.759 101 S HN 0.459 nan 8.310 nan 0.000 0.523 102 R N 1.106 121.780 120.500 0.290 0.000 2.140 102 R HA 0.251 4.591 4.340 0.000 0.000 0.213 102 R C 2.281 178.771 176.300 0.317 0.000 1.059 102 R CA 1.144 57.406 56.100 0.271 0.000 1.000 102 R CB -0.177 30.331 30.300 0.346 0.000 0.910 102 R HN 0.712 nan 8.270 nan 0.000 0.455 103 I N -2.600 118.207 120.570 0.396 0.000 3.265 103 I HA 0.264 4.434 4.170 0.000 0.000 0.282 103 I C 0.254 176.553 176.117 0.304 0.000 1.207 103 I CA 0.420 61.941 61.300 0.369 0.000 1.449 103 I CB 0.577 38.840 38.000 0.438 0.000 1.121 103 I HN -0.117 nan 8.210 nan 0.000 0.442 104 I N 2.044 122.821 120.570 0.345 0.000 2.698 104 I HA 0.335 4.505 4.170 0.000 0.000 0.276 104 I C -2.125 174.134 176.117 0.238 0.000 1.166 104 I CA -1.484 59.998 61.300 0.302 0.000 1.101 104 I CB 1.204 39.435 38.000 0.386 0.000 1.305 104 I HN -0.192 nan 8.210 nan 0.000 0.526 105 P HA -0.086 nan 4.420 nan 0.000 0.219 105 P C 1.046 178.366 177.300 0.034 0.000 1.146 105 P CA 1.315 64.464 63.100 0.082 0.000 0.808 105 P CB 0.106 31.843 31.700 0.062 0.000 0.779 106 R N -1.373 119.158 120.500 0.053 0.000 2.391 106 R HA 0.297 4.637 4.340 0.000 0.000 0.249 106 R C 1.522 177.833 176.300 0.019 0.000 0.957 106 R CA 0.543 56.656 56.100 0.021 0.000 1.093 106 R CB -0.475 29.845 30.300 0.033 0.000 1.156 106 R HN 0.151 nan 8.270 nan 0.000 0.526 107 G N 1.864 110.681 108.800 0.028 0.000 4.148 107 G HA2 -0.419 3.541 3.960 0.000 0.000 0.221 107 G HA3 -0.419 3.541 3.960 0.000 0.000 0.221 107 G C 0.215 175.287 174.900 0.287 0.000 1.373 107 G CA 0.370 45.469 45.100 -0.002 0.000 0.940 107 G HN 0.375 nan 8.290 nan 0.000 0.610 108 K N 1.707 122.217 120.400 0.184 0.000 2.297 108 K HA 0.488 4.808 4.320 0.000 0.000 0.286 108 K C 1.606 178.312 176.600 0.176 0.000 1.053 108 K CA 0.011 56.417 56.287 0.198 0.000 0.940 108 K CB 0.690 33.269 32.500 0.132 0.000 1.019 108 K HN 0.392 nan 8.250 nan 0.000 0.475 109 R N 2.165 122.770 120.500 0.176 0.000 2.105 109 R HA -0.155 4.185 4.340 0.000 0.000 0.239 109 R C 1.656 178.011 176.300 0.092 0.000 1.135 109 R CA 2.266 58.445 56.100 0.132 0.000 0.967 109 R CB -0.136 30.219 30.300 0.091 0.000 0.861 109 R HN 0.820 nan 8.270 nan 0.000 0.442 110 S N 0.042 115.789 115.700 0.078 0.000 2.442 110 S HA -0.125 4.345 4.470 0.000 0.000 0.236 110 S C 1.638 176.272 174.600 0.057 0.000 1.007 110 S CA 0.885 59.119 58.200 0.058 0.000 0.965 110 S CB -0.262 62.967 63.200 0.048 0.000 0.773 110 S HN 0.430 nan 8.310 nan 0.000 0.504 111 R N 1.524 122.065 120.500 0.068 0.000 2.307 111 R HA 0.349 4.689 4.340 0.000 0.000 0.199 111 R C 1.035 177.372 176.300 0.061 0.000 1.000 111 R CA 0.408 56.544 56.100 0.059 0.000 1.023 111 R CB -0.268 30.068 30.300 0.059 0.000 0.908 111 R HN 0.578 nan 8.270 nan 0.000 0.473 112 G N 0.120 108.963 108.800 0.072 0.000 2.428 112 G HA2 -0.040 3.920 3.960 0.000 0.000 0.681 112 G HA3 -0.040 3.920 3.960 0.000 0.000 0.681 112 G C -0.900 174.055 174.900 0.093 0.000 1.340 112 G CA -0.548 44.595 45.100 0.072 0.000 0.915 112 G HN 0.154 nan 8.290 nan 0.000 0.645 113 V N -1.365 118.603 119.914 0.091 0.000 2.769 113 V HA 0.887 5.007 4.120 0.000 0.000 0.312 113 V C 0.127 176.288 176.094 0.112 0.000 1.058 113 V CA -1.138 61.230 62.300 0.113 0.000 0.952 113 V CB 2.094 33.977 31.823 0.101 0.000 1.019 113 V HN 1.193 nan 8.190 nan 0.000 0.445 114 N N 2.144 120.927 118.700 0.138 0.000 2.469 114 N HA 0.200 4.940 4.740 0.000 0.000 0.239 114 N C 0.658 176.257 175.510 0.149 0.000 1.053 114 N CA -0.022 53.108 53.050 0.132 0.000 0.937 114 N CB 1.239 39.810 38.487 0.140 0.000 1.163 114 N HN 0.934 nan 8.380 nan 0.000 0.509 115 E N 2.946 123.221 120.200 0.125 0.000 2.153 115 E HA -0.105 4.245 4.350 0.000 0.000 0.194 115 E C 0.927 177.622 176.600 0.159 0.000 0.988 115 E CA 1.435 57.917 56.400 0.135 0.000 0.811 115 E CB 0.237 30.002 29.700 0.108 0.000 0.746 115 E HN 0.410 nan 8.360 nan 0.000 0.466 116 K N -0.522 119.965 120.400 0.145 0.000 2.211 116 K HA -0.005 4.315 4.320 0.000 0.000 0.203 116 K C 2.054 178.775 176.600 0.202 0.000 1.050 116 K CA 1.050 57.433 56.287 0.161 0.000 0.945 116 K CB -0.699 31.885 32.500 0.141 0.000 0.732 116 K HN 0.278 nan 8.250 nan 0.000 0.451 117 G N 1.809 110.732 108.800 0.205 0.000 2.402 117 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 117 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 117 G C 1.549 176.662 174.900 0.355 0.000 1.162 117 G CA 0.218 45.473 45.100 0.259 0.000 0.777 117 G HN 0.106 nan 8.290 nan 0.000 0.539 118 I N 1.739 122.518 120.570 0.348 0.000 2.226 118 I HA -0.110 4.060 4.170 0.000 0.000 0.245 118 I C 2.151 178.455 176.117 0.311 0.000 1.100 118 I CA 1.329 62.861 61.300 0.388 0.000 1.374 118 I CB -0.786 37.344 38.000 0.216 0.000 1.057 118 I HN 0.113 nan 8.210 nan 0.000 0.413 119 D N -0.147 120.419 120.400 0.276 0.000 2.178 119 D HA -0.234 4.406 4.640 0.000 0.000 0.201 119 D C 2.024 178.374 176.300 0.084 0.000 0.980 119 D CA 0.981 55.128 54.000 0.246 0.000 0.842 119 D CB -0.477 40.434 40.800 0.186 0.000 0.948 119 D HN 0.352 nan 8.370 nan 0.000 0.472 120 Y N 0.604 120.837 120.300 -0.113 0.000 2.097 120 Y HA -0.333 4.217 4.550 0.000 0.000 0.282 120 Y C 1.921 177.496 175.900 -0.541 0.000 1.152 120 Y CA 1.638 59.490 58.100 -0.412 0.000 1.136 120 Y CB -0.642 37.567 38.460 -0.419 0.000 0.975 120 Y HN -0.021 nan 8.280 nan 0.000 0.498 121 Y N -0.919 119.240 120.300 -0.236 0.000 2.263 121 Y HA -0.185 4.366 4.550 0.000 0.000 0.292 121 Y C 2.781 178.468 175.900 -0.356 0.000 1.130 121 Y CA 1.587 59.405 58.100 -0.470 0.000 1.179 121 Y CB -0.887 37.241 38.460 -0.553 0.000 0.998 121 Y HN 0.228 nan 8.280 nan 0.000 0.532 122 H N -0.821 118.302 119.070 0.088 0.000 2.352 122 H HA -0.121 4.435 4.556 0.000 0.000 0.299 122 H C 2.427 177.673 175.328 -0.136 0.000 1.097 122 H CA 1.356 57.466 56.048 0.103 0.000 1.311 122 H CB -0.828 29.032 29.762 0.164 0.000 1.377 122 H HN 0.445 nan 8.280 nan 0.000 0.504 123 G N 0.779 109.442 108.800 -0.228 0.000 2.422 123 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 123 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 123 G C 1.895 176.379 174.900 -0.693 0.000 1.146 123 G CA 0.735 45.544 45.100 -0.485 0.000 0.769 123 G HN 0.316 nan 8.290 nan 0.000 0.547 124 L N 0.761 121.441 121.223 -0.904 0.000 2.017 124 L HA 0.072 4.412 4.340 0.000 0.000 0.208 124 L C 2.680 179.392 176.870 -0.264 0.000 1.073 124 L CA 1.437 55.879 54.840 -0.663 0.000 0.745 124 L CB -0.494 41.054 42.059 -0.850 0.000 0.894 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 I N -1.050 119.415 120.570 -0.175 0.000 2.179 125 I HA -0.301 3.869 4.170 0.000 0.000 0.242 125 I C 2.392 178.530 176.117 0.036 0.000 1.088 125 I CA 1.453 62.758 61.300 0.009 0.000 1.357 125 I CB -0.438 37.616 38.000 0.089 0.000 1.051 125 I HN 0.217 nan 8.210 nan 0.000 0.409 126 S N 0.591 116.304 115.700 0.022 0.000 2.382 126 S HA -0.122 4.348 4.470 0.000 0.000 0.228 126 S C 2.085 176.716 174.600 0.052 0.000 1.027 126 S CA 1.370 59.595 58.200 0.042 0.000 0.991 126 S CB -0.626 62.594 63.200 0.034 0.000 0.823 126 S HN 0.657 nan 8.310 nan 0.000 0.469 127 G N 1.421 110.260 108.800 0.064 0.000 2.408 127 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 127 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 127 G C 1.331 176.283 174.900 0.087 0.000 1.150 127 G CA 0.380 45.555 45.100 0.124 0.000 0.776 127 G HN 0.411 nan 8.290 nan 0.000 0.542 128 L N 0.086 121.354 121.223 0.074 0.000 1.994 128 L HA -0.044 4.296 4.340 0.000 0.000 0.208 128 L C 2.844 179.755 176.870 0.068 0.000 1.071 128 L CA 0.950 55.837 54.840 0.078 0.000 0.745 128 L CB -0.387 41.750 42.059 0.130 0.000 0.892 128 L HN 0.162 nan 8.230 nan 0.000 0.431 129 I N -0.310 120.299 120.570 0.066 0.000 2.286 129 I HA -0.279 3.891 4.170 0.000 0.000 0.248 129 I C 2.364 178.508 176.117 0.045 0.000 1.115 129 I CA 1.152 62.484 61.300 0.054 0.000 1.392 129 I CB -0.174 37.857 38.000 0.051 0.000 1.065 129 I HN 0.158 nan 8.210 nan 0.000 0.418 130 K N 0.745 121.172 120.400 0.045 0.000 2.281 130 K HA -0.118 4.202 4.320 0.000 0.000 0.203 130 K C 1.427 178.045 176.600 0.029 0.000 1.046 130 K CA 0.999 57.308 56.287 0.036 0.000 0.938 130 K CB 0.017 32.541 32.500 0.040 0.000 0.737 130 K HN 0.084 nan 8.250 nan 0.000 0.458 131 K N -0.819 119.599 120.400 0.029 0.000 2.399 131 K HA 0.203 4.523 4.320 0.000 0.000 0.204 131 K C 0.429 177.043 176.600 0.022 0.000 1.023 131 K CA 0.582 56.880 56.287 0.018 0.000 1.127 131 K CB 1.006 33.511 32.500 0.008 0.000 0.856 131 K HN 0.268 nan 8.250 nan 0.000 0.514 132 G N 2.074 110.893 108.800 0.031 0.000 2.160 132 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 132 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 132 G C 0.031 174.960 174.900 0.048 0.000 1.008 132 G CA -0.000 45.121 45.100 0.036 0.000 0.724 132 G HN 0.301 nan 8.290 nan 0.000 0.514 133 I N 1.290 121.895 120.570 0.060 0.000 2.336 133 I HA 0.304 4.474 4.170 0.000 0.000 0.292 133 I C 0.611 176.789 176.117 0.101 0.000 0.991 133 I CA -0.612 60.741 61.300 0.089 0.000 1.227 133 I CB 1.694 39.753 38.000 0.098 0.000 1.366 133 I HN -0.015 nan 8.210 nan 0.000 0.466 134 T N 8.126 122.741 114.554 0.103 0.000 2.752 134 T HA 0.208 4.558 4.350 0.000 0.000 0.295 134 T C -2.367 172.384 174.700 0.085 0.000 0.923 134 T CA -0.971 61.160 62.100 0.051 0.000 1.112 134 T CB 0.180 69.048 68.868 0.001 0.000 0.884 134 T HN 0.278 nan 8.240 nan 0.000 0.525 135 P HA 0.351 nan 4.420 nan 0.000 0.279 135 P C -0.869 176.269 177.300 -0.271 0.000 1.239 135 P CA -0.504 62.612 63.100 0.027 0.000 0.789 135 P CB 0.360 32.076 31.700 0.027 0.000 0.933 136 F N 1.753 121.513 119.950 -0.317 0.000 2.382 136 F HA 0.283 4.810 4.527 0.000 0.000 0.361 136 F C -0.095 175.397 175.800 -0.514 0.000 1.109 136 F CA -0.687 57.094 58.000 -0.365 0.000 1.031 136 F CB 1.269 40.067 39.000 -0.337 0.000 1.234 136 F HN -0.055 nan 8.300 nan 0.000 0.445 137 V N 2.837 122.450 119.914 -0.502 0.000 2.347 137 V HA 0.338 4.458 4.120 0.000 0.000 0.280 137 V C 0.009 175.986 176.094 -0.195 0.000 1.021 137 V CA -0.744 61.144 62.300 -0.685 0.000 0.847 137 V CB 1.494 32.724 31.823 -0.988 0.000 0.990 137 V HN 0.685 nan 8.190 nan 0.000 0.444 138 T N 6.527 120.996 114.554 -0.143 0.000 2.761 138 T HA 0.345 4.695 4.350 0.000 0.000 0.296 138 T C 1.327 176.135 174.700 0.180 0.000 0.934 138 T CA -0.232 61.920 62.100 0.087 0.000 1.091 138 T CB 1.035 69.975 68.868 0.121 0.000 0.896 138 T HN 0.419 nan 8.240 nan 0.000 0.515 139 L N 1.930 123.328 121.223 0.292 0.000 2.109 139 L HA 0.195 4.535 4.340 0.000 0.000 0.207 139 L C 0.545 177.812 176.870 0.662 0.000 1.086 139 L CA 1.044 56.093 54.840 0.349 0.000 0.760 139 L CB 0.031 42.204 42.059 0.190 0.000 0.910 139 L HN 0.535 nan 8.230 nan 0.000 0.437 140 F N -0.868 119.349 119.950 0.445 0.000 2.716 140 F HA 0.290 4.817 4.527 0.000 0.000 0.354 140 F C -0.120 175.857 175.800 0.295 0.000 1.168 140 F CA -0.900 57.376 58.000 0.460 0.000 1.045 140 F CB 0.527 39.807 39.000 0.467 0.000 1.311 140 F HN -0.109 nan 8.300 nan 0.000 0.477 141 H N 6.410 125.321 119.070 -0.265 0.000 2.499 141 H HA 0.227 4.783 4.556 0.000 0.000 0.262 141 H C -0.481 174.539 175.328 -0.514 0.000 1.363 141 H CA 0.188 55.956 56.048 -0.467 0.000 1.072 141 H CB 0.049 29.649 29.762 -0.270 0.000 1.602 141 H HN 0.736 nan 8.280 nan 0.000 0.526 142 W N -0.105 120.568 121.300 -1.045 0.000 1.277 142 W HA -0.242 4.418 4.660 0.000 0.000 0.236 142 W C -0.063 176.338 176.519 -0.197 0.000 0.973 142 W CA 0.812 57.731 57.345 -0.710 0.000 0.390 142 W CB -1.942 27.319 29.460 -0.332 0.000 1.977 142 W HN 0.602 nan 8.180 nan 0.000 1.223 143 D N 1.550 122.007 120.400 0.095 0.000 2.713 143 D HA 0.345 4.985 4.640 0.000 0.000 0.229 143 D C 0.319 176.855 176.300 0.393 0.000 1.136 143 D CA -0.200 54.008 54.000 0.347 0.000 1.010 143 D CB -0.355 40.661 40.800 0.360 0.000 1.084 143 D HN 0.139 nan 8.370 nan 0.000 0.495 144 L N 1.199 122.700 121.223 0.462 0.000 2.453 144 L HA 0.268 4.608 4.340 0.000 0.000 0.272 144 L C -2.377 174.431 176.870 -0.103 0.000 1.182 144 L CA -1.373 53.600 54.840 0.221 0.000 0.858 144 L CB 0.375 42.574 42.059 0.232 0.000 1.120 144 L HN -0.051 nan 8.230 nan 0.000 0.474 145 P HA -0.039 nan 4.420 nan 0.000 0.262 145 P C -0.301 176.834 177.300 -0.276 0.000 1.182 145 P CA 0.230 63.113 63.100 -0.361 0.000 0.761 145 P CB 0.577 31.936 31.700 -0.568 0.000 0.795 146 Q N 3.310 123.004 119.800 -0.177 0.000 2.124 146 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 146 Q C 1.986 177.868 176.000 -0.196 0.000 0.977 146 Q CA 2.361 58.066 55.803 -0.163 0.000 0.850 146 Q CB -1.208 27.453 28.738 -0.127 0.000 0.901 146 Q HN 0.456 nan 8.270 nan 0.000 0.429 147 T N -0.493 113.944 114.554 -0.196 0.000 2.699 147 T HA -0.173 4.177 4.350 0.000 0.000 0.268 147 T C 1.583 176.113 174.700 -0.283 0.000 1.036 147 T CA 1.716 63.699 62.100 -0.194 0.000 1.147 147 T CB -0.230 68.549 68.868 -0.149 0.000 0.862 147 T HN 0.374 nan 8.240 nan 0.000 0.446 148 L N 0.274 121.262 121.223 -0.391 0.000 2.093 148 L HA -0.028 4.312 4.340 0.000 0.000 0.208 148 L C 2.912 179.370 176.870 -0.687 0.000 1.085 148 L CA 1.360 55.806 54.840 -0.656 0.000 0.755 148 L CB -0.591 41.098 42.059 -0.617 0.000 0.904 148 L HN 0.303 nan 8.230 nan 0.000 0.435 149 Q N 0.345 119.915 119.800 -0.383 0.000 2.124 149 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 149 Q C 1.703 177.589 176.000 -0.191 0.000 0.977 149 Q CA 1.711 57.379 55.803 -0.225 0.000 0.850 149 Q CB 0.015 28.678 28.738 -0.124 0.000 0.901 149 Q HN 0.371 nan 8.270 nan 0.000 0.429 150 D N -0.414 119.863 120.400 -0.205 0.000 2.194 150 D HA -0.093 4.547 4.640 0.000 0.000 0.204 150 D C 1.508 177.731 176.300 -0.128 0.000 0.964 150 D CA 0.805 54.718 54.000 -0.146 0.000 0.846 150 D CB 0.025 40.741 40.800 -0.139 0.000 0.962 150 D HN 0.430 nan 8.370 nan 0.000 0.490 151 E N -0.416 119.663 120.200 -0.201 0.000 2.051 151 E HA -0.161 4.189 4.350 0.000 0.000 0.192 151 E C 0.786 177.388 176.600 0.003 0.000 0.991 151 E CA 1.040 57.372 56.400 -0.114 0.000 0.799 151 E CB 0.041 29.670 29.700 -0.117 0.000 0.748 151 E HN 0.498 nan 8.360 nan 0.000 0.449 152 Y N -2.931 117.362 120.300 -0.012 0.000 2.888 152 Y HA 0.386 4.936 4.550 0.000 0.000 0.260 152 Y C -0.521 175.395 175.900 0.027 0.000 1.113 152 Y CA -0.562 57.538 58.100 -0.000 0.000 1.237 152 Y CB -0.014 38.431 38.460 -0.026 0.000 1.307 152 Y HN -0.206 nan 8.280 nan 0.000 0.580 153 E N 1.010 121.238 120.200 0.046 0.000 2.513 153 E HA -0.188 4.162 4.350 0.000 0.000 0.257 153 E C 1.272 177.985 176.600 0.188 0.000 1.098 153 E CA 1.265 57.745 56.400 0.133 0.000 0.752 153 E CB -1.468 28.358 29.700 0.210 0.000 1.324 153 E HN 1.107 nan 8.360 nan 0.000 0.403 154 G N 0.140 108.947 108.800 0.010 0.000 2.611 154 G HA2 -0.406 3.554 3.960 0.000 0.000 0.301 154 G HA3 -0.406 3.554 3.960 0.000 0.000 0.301 154 G C 0.608 175.616 174.900 0.180 0.000 1.233 154 G CA 0.474 45.609 45.100 0.058 0.000 0.993 154 G HN 0.234 nan 8.290 nan 0.000 0.553 155 F N 0.488 120.528 119.950 0.151 0.000 2.641 155 F HA 0.185 4.712 4.527 0.000 0.000 0.298 155 F C 2.528 178.420 175.800 0.153 0.000 1.146 155 F CA 1.155 59.214 58.000 0.099 0.000 1.464 155 F CB -0.118 38.880 39.000 -0.004 0.000 1.101 155 F HN 0.251 nan 8.300 nan 0.000 0.585 156 L N -0.581 120.799 121.223 0.260 0.000 2.362 156 L HA -0.030 4.310 4.340 0.000 0.000 0.219 156 L C 0.624 177.689 176.870 0.325 0.000 1.134 156 L CA 1.366 56.337 54.840 0.218 0.000 0.807 156 L CB -0.318 41.865 42.059 0.208 0.000 0.927 156 L HN -0.055 nan 8.230 nan 0.000 0.447 157 D N -1.314 119.197 120.400 0.185 0.000 2.350 157 D HA 0.243 4.883 4.640 0.000 0.000 0.245 157 D C -1.999 174.006 176.300 -0.492 0.000 1.036 157 D CA -1.899 52.072 54.000 -0.048 0.000 0.848 157 D CB 2.401 43.201 40.800 -0.001 0.000 1.307 157 D HN -0.120 nan 8.370 nan 0.000 0.469 158 P HA -0.108 nan 4.420 nan 0.000 0.228 158 P C 0.952 177.980 177.300 -0.452 0.000 1.151 158 P CA 0.887 63.600 63.100 -0.644 0.000 0.770 158 P CB 0.413 31.912 31.700 -0.335 0.000 0.786 159 Q N -0.816 118.656 119.800 -0.546 0.000 2.297 159 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 159 Q C 2.014 177.672 176.000 -0.569 0.000 0.981 159 Q CA 0.640 56.050 55.803 -0.655 0.000 0.876 159 Q CB -0.643 27.419 28.738 -1.127 0.000 0.921 159 Q HN 0.197 nan 8.270 nan 0.000 0.446 160 I N 0.485 120.757 120.570 -0.495 0.000 2.361 160 I HA -0.253 3.917 4.170 0.000 0.000 0.251 160 I C 1.670 177.694 176.117 -0.155 0.000 1.133 160 I CA 1.186 62.325 61.300 -0.269 0.000 1.413 160 I CB -0.009 37.626 38.000 -0.609 0.000 1.073 160 I HN 0.173 nan 8.210 nan 0.000 0.424 161 I N 0.285 120.764 120.570 -0.151 0.000 2.179 161 I HA -0.301 3.869 4.170 0.000 0.000 0.242 161 I C 1.954 178.098 176.117 0.045 0.000 1.088 161 I CA 1.562 62.858 61.300 -0.007 0.000 1.357 161 I CB -0.585 37.402 38.000 -0.021 0.000 1.051 161 I HN 0.185 nan 8.210 nan 0.000 0.409 162 D N 0.499 120.895 120.400 -0.007 0.000 2.183 162 D HA -0.147 4.493 4.640 0.000 0.000 0.203 162 D C 1.787 178.124 176.300 0.061 0.000 0.969 162 D CA 1.054 55.062 54.000 0.013 0.000 0.842 162 D CB -0.301 40.491 40.800 -0.014 0.000 0.957 162 D HN 0.275 nan 8.370 nan 0.000 0.484 163 D N -0.286 120.189 120.400 0.125 0.000 2.117 163 D HA -0.120 4.520 4.640 0.000 0.000 0.198 163 D C 1.774 178.264 176.300 0.317 0.000 0.982 163 D CA 0.337 54.498 54.000 0.269 0.000 0.828 163 D CB -0.342 40.688 40.800 0.383 0.000 0.967 163 D HN 0.136 nan 8.370 nan 0.000 0.464 164 F N 2.054 122.072 119.950 0.113 0.000 2.134 164 F HA -0.126 4.401 4.527 0.000 0.000 0.299 164 F C 2.162 177.873 175.800 -0.149 0.000 1.097 164 F CA 1.325 59.281 58.000 -0.074 0.000 1.264 164 F CB -0.132 38.872 39.000 0.007 0.000 1.001 164 F HN -0.200 nan 8.300 nan 0.000 0.479 165 K N 0.061 120.385 120.400 -0.127 0.000 2.063 165 K HA -0.211 4.109 4.320 0.000 0.000 0.208 165 K C 1.734 178.175 176.600 -0.265 0.000 1.048 165 K CA 2.034 58.180 56.287 -0.234 0.000 0.928 165 K CB -0.349 32.108 32.500 -0.072 0.000 0.713 165 K HN 0.217 nan 8.250 nan 0.000 0.442 166 D N -0.451 119.862 120.400 -0.145 0.000 2.144 166 D HA -0.163 4.477 4.640 0.000 0.000 0.200 166 D C 1.713 177.892 176.300 -0.202 0.000 0.978 166 D CA 0.862 54.793 54.000 -0.115 0.000 0.833 166 D CB -0.300 40.496 40.800 -0.007 0.000 0.961 166 D HN 0.315 nan 8.370 nan 0.000 0.470 167 Y N 1.858 121.894 120.300 -0.440 0.000 2.145 167 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 167 Y C 2.211 177.664 175.900 -0.744 0.000 1.145 167 Y CA 1.603 59.318 58.100 -0.643 0.000 1.148 167 Y CB -0.548 37.173 38.460 -1.230 0.000 0.981 167 Y HN -0.068 nan 8.280 nan 0.000 0.507 168 A N 0.061 122.143 122.820 -1.230 0.000 1.902 168 A HA -0.224 4.096 4.320 0.000 0.000 0.217 168 A C 2.025 178.676 177.584 -1.554 0.000 1.181 168 A CA 2.010 53.087 52.037 -1.599 0.000 0.623 168 A CB -1.148 16.976 19.000 -1.461 0.000 0.818 168 A HN 0.582 nan 8.150 nan 0.000 0.443 169 D N -0.401 119.501 120.400 -0.830 0.000 2.104 169 D HA -0.167 4.473 4.640 0.000 0.000 0.194 169 D C 1.782 177.832 176.300 -0.417 0.000 0.994 169 D CA 1.469 55.221 54.000 -0.415 0.000 0.830 169 D CB -0.286 40.430 40.800 -0.140 0.000 0.959 169 D HN 0.271 nan 8.370 nan 0.000 0.452 170 L N 0.118 121.093 121.223 -0.414 0.000 2.012 170 L HA -0.155 4.185 4.340 0.000 0.000 0.210 170 L C 2.424 179.035 176.870 -0.431 0.000 1.073 170 L CA 1.691 56.341 54.840 -0.318 0.000 0.748 170 L CB -0.779 41.154 42.059 -0.209 0.000 0.891 170 L HN 0.189 nan 8.230 nan 0.000 0.431 171 C N -0.610 118.306 119.300 -0.639 0.000 2.413 171 C HA -0.166 4.294 4.460 0.000 0.000 0.276 171 C C 2.522 177.278 174.990 -0.390 0.000 1.236 171 C CA 0.697 59.439 59.018 -0.460 0.000 1.735 171 C CB -1.361 25.941 27.740 -0.729 0.000 2.031 171 C HN 0.586 nan 8.230 nan 0.000 0.474 172 F N 1.129 120.650 119.950 -0.715 0.000 2.146 172 F HA -0.075 4.452 4.527 0.000 0.000 0.298 172 F C 2.421 177.938 175.800 -0.471 0.000 1.096 172 F CA 1.405 58.931 58.000 -0.792 0.000 1.275 172 F CB -1.386 36.706 39.000 -1.513 0.000 1.008 172 F HN 0.379 nan 8.300 nan 0.000 0.480 173 E N 0.311 120.390 120.200 -0.202 0.000 2.058 173 E HA -0.204 4.146 4.350 0.000 0.000 0.194 173 E C 1.965 178.544 176.600 -0.035 0.000 0.997 173 E CA 1.531 57.959 56.400 0.046 0.000 0.801 173 E CB 0.052 29.778 29.700 0.045 0.000 0.746 173 E HN 0.290 nan 8.360 nan 0.000 0.450 174 E N -0.727 119.308 120.200 -0.274 0.000 2.122 174 E HA -0.081 4.269 4.350 0.000 0.000 0.190 174 E C 1.635 178.037 176.600 -0.331 0.000 0.977 174 E CA 0.784 56.910 56.400 -0.457 0.000 0.820 174 E CB 0.057 29.070 29.700 -1.145 0.000 0.770 174 E HN 0.368 nan 8.360 nan 0.000 0.462 175 F N -0.807 119.282 119.950 0.233 0.000 2.727 175 F HA 0.309 4.836 4.527 0.000 0.000 0.302 175 F C 2.169 178.167 175.800 0.331 0.000 1.107 175 F CA 0.196 58.370 58.000 0.290 0.000 1.277 175 F CB -0.439 38.727 39.000 0.278 0.000 1.079 175 F HN -0.030 nan 8.300 nan 0.000 0.594 176 G N 0.039 109.149 108.800 0.517 0.000 2.509 176 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 176 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 176 G C 1.187 176.254 174.900 0.279 0.000 1.124 176 G CA 0.795 46.198 45.100 0.506 0.000 0.776 176 G HN 0.170 nan 8.290 nan 0.000 0.547 177 D N 0.319 120.859 120.400 0.233 0.000 2.310 177 D HA -0.007 4.633 4.640 0.000 0.000 0.212 177 D C 2.244 178.623 176.300 0.130 0.000 0.965 177 D CA 0.867 54.964 54.000 0.163 0.000 0.879 177 D CB 0.306 41.197 40.800 0.152 0.000 0.921 177 D HN 0.307 nan 8.370 nan 0.000 0.510 178 S N -0.800 114.991 115.700 0.151 0.000 2.575 178 S HA 0.114 4.585 4.470 0.000 0.000 0.230 178 S C 0.683 175.294 174.600 0.018 0.000 1.062 178 S CA -0.314 57.944 58.200 0.096 0.000 0.913 178 S CB 1.594 64.876 63.200 0.137 0.000 0.837 178 S HN -0.073 nan 8.310 nan 0.000 0.487 179 V N 3.596 123.505 119.914 -0.009 0.000 2.407 179 V HA 0.361 4.481 4.120 0.000 0.000 0.278 179 V C 0.376 176.287 176.094 -0.306 0.000 1.037 179 V CA -0.181 61.945 62.300 -0.289 0.000 0.900 179 V CB 1.486 32.909 31.823 -0.667 0.000 0.983 179 V HN 0.141 nan 8.190 nan 0.000 0.459 180 K N 3.654 123.822 120.400 -0.388 0.000 2.402 180 K HA 0.266 4.586 4.320 0.000 0.000 0.204 180 K C -0.805 175.359 176.600 -0.727 0.000 1.056 180 K CA 0.242 56.277 56.287 -0.420 0.000 1.069 180 K CB 0.638 32.893 32.500 -0.409 0.000 0.888 180 K HN 0.625 nan 8.250 nan 0.000 0.546 181 Y N -0.371 119.539 120.300 -0.650 0.000 2.327 181 Y HA 0.290 4.840 4.550 0.000 0.000 0.325 181 Y C -0.909 174.675 175.900 -0.527 0.000 0.999 181 Y CA -0.980 56.760 58.100 -0.600 0.000 1.195 181 Y CB 1.134 38.855 38.460 -1.230 0.000 1.132 181 Y HN -0.098 nan 8.280 nan 0.000 0.455 182 W N 4.921 126.243 121.300 0.037 0.000 2.632 182 W HA 0.695 5.355 4.660 0.000 0.000 0.328 182 W C -1.344 175.227 176.519 0.087 0.000 1.044 182 W CA -0.788 56.541 57.345 -0.026 0.000 1.225 182 W CB 1.492 30.831 29.460 -0.203 0.000 1.396 182 W HN 0.115 nan 8.180 nan 0.000 0.499 183 L N 3.100 124.523 121.223 0.333 0.000 2.322 183 L HA 0.356 4.696 4.340 0.000 0.000 0.281 183 L C 1.235 178.257 176.870 0.252 0.000 1.014 183 L CA -0.367 54.614 54.840 0.234 0.000 0.815 183 L CB 1.116 43.286 42.059 0.186 0.000 1.247 183 L HN 0.720 nan 8.230 nan 0.000 0.421 184 T N 0.938 115.645 114.554 0.255 0.000 2.673 184 T HA 0.229 4.579 4.350 0.000 0.000 0.248 184 T C 0.817 175.775 174.700 0.431 0.000 1.080 184 T CA 0.483 62.816 62.100 0.388 0.000 1.203 184 T CB 0.066 69.235 68.868 0.502 0.000 0.893 184 T HN 0.322 nan 8.240 nan 0.000 0.404 185 I N 2.335 123.078 120.570 0.289 0.000 2.406 185 I HA 0.371 4.541 4.170 0.000 0.000 0.290 185 I C -0.575 175.560 176.117 0.031 0.000 0.999 185 I CA -0.977 60.449 61.300 0.211 0.000 1.124 185 I CB 1.641 39.700 38.000 0.097 0.000 1.289 185 I HN 0.234 nan 8.210 nan 0.000 0.441 186 N N 5.919 124.573 118.700 -0.076 0.000 2.452 186 N HA 0.023 4.763 4.740 0.000 0.000 0.266 186 N C -0.623 174.812 175.510 -0.125 0.000 1.209 186 N CA 0.461 53.326 53.050 -0.308 0.000 0.929 186 N CB 0.349 38.199 38.487 -1.062 0.000 1.063 186 N HN 0.497 nan 8.380 nan 0.000 0.472 187 Q N 2.130 121.838 119.800 -0.152 0.000 2.409 187 Q HA -0.223 4.117 4.340 0.000 0.000 0.363 187 Q C 0.571 176.442 176.000 -0.216 0.000 1.356 187 Q CA 0.113 55.853 55.803 -0.106 0.000 1.044 187 Q CB -0.922 27.845 28.738 0.049 0.000 1.173 187 Q HN 0.736 nan 8.270 nan 0.000 0.309 188 L N 0.531 121.465 121.223 -0.481 0.000 2.081 188 L HA -0.256 4.084 4.340 0.000 0.000 0.212 188 L C 2.026 178.270 176.870 -1.044 0.000 1.080 188 L CA 2.120 56.418 54.840 -0.904 0.000 0.754 188 L CB -0.472 40.710 42.059 -1.462 0.000 0.893 188 L HN 0.657 nan 8.230 nan 0.000 0.433 189 Y N 0.251 119.987 120.300 -0.939 0.000 2.333 189 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 189 Y C 2.668 178.378 175.900 -0.315 0.000 1.144 189 Y CA 1.620 59.422 58.100 -0.496 0.000 1.228 189 Y CB 0.004 38.233 38.460 -0.386 0.000 0.985 189 Y HN 0.107 nan 8.280 nan 0.000 0.542 190 S N -0.661 114.913 115.700 -0.210 0.000 2.345 190 S HA -0.179 4.291 4.470 0.000 0.000 0.220 190 S C 2.072 176.368 174.600 -0.507 0.000 1.031 190 S CA 1.474 59.512 58.200 -0.269 0.000 0.996 190 S CB -0.763 62.324 63.200 -0.189 0.000 0.882 190 S HN 0.305 nan 8.310 nan 0.000 0.445 191 V N 3.106 122.650 119.914 -0.616 0.000 2.343 191 V HA -0.098 4.022 4.120 0.000 0.000 0.247 191 V C -0.814 175.112 176.094 -0.280 0.000 1.051 191 V CA 1.688 63.667 62.300 -0.536 0.000 1.036 191 V CB -1.792 29.734 31.823 -0.495 0.000 0.654 191 V HN 0.325 nan 8.190 nan 0.000 0.451 192 P HA -0.143 nan 4.420 nan 0.000 0.215 192 P C 2.004 179.197 177.300 -0.179 0.000 1.157 192 P CA 2.457 65.414 63.100 -0.239 0.000 0.868 192 P CB -0.284 31.218 31.700 -0.330 0.000 0.788 193 T N -2.687 111.690 114.554 -0.294 0.000 2.770 193 T HA 0.002 4.352 4.350 0.000 0.000 0.258 193 T C 1.920 176.517 174.700 -0.173 0.000 1.039 193 T CA 0.737 62.690 62.100 -0.246 0.000 1.143 193 T CB -0.707 67.921 68.868 -0.399 0.000 0.866 193 T HN -0.002 nan 8.240 nan 0.000 0.428 194 R N 0.839 121.214 120.500 -0.208 0.000 2.119 194 R HA 0.238 4.578 4.340 0.000 0.000 0.222 194 R C 2.858 178.992 176.300 -0.277 0.000 1.088 194 R CA 0.981 56.964 56.100 -0.194 0.000 0.984 194 R CB -0.426 29.757 30.300 -0.195 0.000 0.884 194 R HN 0.561 nan 8.270 nan 0.000 0.447 195 G N -1.159 107.448 108.800 -0.321 0.000 2.539 195 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 195 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 195 G C 0.652 175.266 174.900 -0.477 0.000 1.141 195 G CA 0.302 45.135 45.100 -0.445 0.000 0.806 195 G HN 0.264 nan 8.290 nan 0.000 0.533 196 Y N -0.577 119.569 120.300 -0.256 0.000 2.563 196 Y HA 0.343 4.893 4.550 0.000 0.000 0.250 196 Y C 2.142 177.933 175.900 -0.182 0.000 1.126 196 Y CA -0.092 57.886 58.100 -0.203 0.000 1.231 196 Y CB 1.051 39.410 38.460 -0.168 0.000 1.288 196 Y HN 0.167 nan 8.280 nan 0.000 0.537 197 G N -0.500 108.262 108.800 -0.063 0.000 2.797 197 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 197 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 197 G C 1.529 176.370 174.900 -0.097 0.000 1.236 197 G CA 0.657 45.703 45.100 -0.090 0.000 0.833 197 G HN 0.229 nan 8.290 nan 0.000 0.624 198 S N -0.028 115.615 115.700 -0.095 0.000 2.501 198 S HA 0.429 4.899 4.470 0.000 0.000 0.220 198 S C 1.722 176.265 174.600 -0.094 0.000 0.997 198 S CA 1.249 59.405 58.200 -0.075 0.000 0.919 198 S CB 0.231 63.409 63.200 -0.037 0.000 0.778 198 S HN 1.760 nan 8.310 nan 0.000 0.523 199 A N 0.695 123.425 122.820 -0.150 0.000 2.860 199 A HA -0.159 4.161 4.320 0.000 0.000 0.267 199 A C 1.085 178.610 177.584 -0.099 0.000 1.421 199 A CA 1.152 53.076 52.037 -0.189 0.000 0.831 199 A CB -2.666 16.215 19.000 -0.198 0.000 1.041 199 A HN 0.603 nan 8.150 nan 0.000 0.623 200 L N -1.186 119.998 121.223 -0.064 0.000 2.291 200 L HA 0.054 4.394 4.340 0.000 0.000 0.214 200 L C 0.663 177.557 176.870 0.040 0.000 1.120 200 L CA 0.930 55.802 54.840 0.054 0.000 0.799 200 L CB -0.153 41.946 42.059 0.066 0.000 0.925 200 L HN 0.470 nan 8.230 nan 0.000 0.446 201 D N -1.103 119.088 120.400 -0.348 0.000 2.450 201 D HA 0.486 5.126 4.640 0.000 0.000 0.238 201 D C -0.282 174.978 176.300 -1.734 0.000 1.020 201 D CA -0.414 53.149 54.000 -0.729 0.000 1.010 201 D CB 1.389 41.968 40.800 -0.368 0.000 1.342 201 D HN -0.059 nan 8.370 nan 0.000 0.530 202 A N 1.241 122.633 122.820 -2.380 0.000 2.498 202 A HA 0.307 4.627 4.320 0.000 0.000 0.239 202 A C -1.544 175.452 177.584 -0.981 0.000 1.068 202 A CA -0.490 50.451 52.037 -1.827 0.000 0.766 202 A CB 0.035 17.890 19.000 -1.909 0.000 1.003 202 A HN 0.428 nan 8.150 nan 0.000 0.497 203 P HA 0.116 nan 4.420 nan 0.000 0.249 203 P C 0.710 177.847 177.300 -0.271 0.000 1.229 203 P CA 1.018 63.840 63.100 -0.463 0.000 0.788 203 P CB 0.215 31.742 31.700 -0.289 0.000 1.072 204 G N 0.654 109.139 108.800 -0.525 0.000 2.248 204 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 204 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 204 G C -0.202 174.495 174.900 -0.340 0.000 1.085 204 G CA -0.551 44.379 45.100 -0.283 0.000 0.845 204 G HN 0.337 nan 8.290 nan 0.000 0.494 205 R N -0.748 119.452 120.500 -0.501 0.000 2.604 205 R HA 0.838 5.178 4.340 0.000 0.000 0.287 205 R C 0.553 176.667 176.300 -0.310 0.000 0.970 205 R CA 0.100 55.892 56.100 -0.512 0.000 0.946 205 R CB 1.658 31.623 30.300 -0.558 0.000 1.127 205 R HN 0.983 nan 8.270 nan 0.000 0.473 206 c N -1.672 116.784 118.600 -0.240 0.000 3.216 206 c HA 0.450 5.021 4.570 0.000 0.000 0.346 206 c C -0.385 173.639 174.090 -0.110 0.000 1.384 206 c CA -1.104 55.138 56.329 -0.145 0.000 1.208 206 c CB 1.153 43.583 42.510 -0.135 0.000 1.483 206 c HN 0.724 nan 8.230 nan 0.000 0.453 207 S N 2.120 117.777 115.700 -0.071 0.000 2.576 207 S HA 0.382 4.852 4.470 0.000 0.000 0.276 207 S C -1.625 172.947 174.600 -0.047 0.000 1.339 207 S CA -0.206 57.966 58.200 -0.047 0.000 1.039 207 S CB 1.126 64.312 63.200 -0.024 0.000 0.902 207 S HN 0.767 nan 8.310 nan 0.000 0.516 208 P HA -0.111 nan 4.420 nan 0.000 0.217 208 P C 1.423 178.711 177.300 -0.020 0.000 1.148 208 P CA 1.280 64.364 63.100 -0.026 0.000 0.828 208 P CB -0.189 31.503 31.700 -0.015 0.000 0.783 209 T N -5.030 109.515 114.554 -0.015 0.000 3.107 209 T HA 0.088 4.438 4.350 0.000 0.000 0.249 209 T C 1.599 176.290 174.700 -0.015 0.000 1.096 209 T CA 0.092 62.186 62.100 -0.011 0.000 1.012 209 T CB -1.027 67.838 68.868 -0.004 0.000 0.977 209 T HN -0.148 nan 8.240 nan 0.000 0.527 210 V N 1.361 121.260 119.914 -0.025 0.000 2.307 210 V HA 0.077 4.197 4.120 0.000 0.000 0.245 210 V C 0.790 176.864 176.094 -0.034 0.000 1.045 210 V CA 1.606 63.886 62.300 -0.032 0.000 1.024 210 V CB -0.326 31.468 31.823 -0.047 0.000 0.651 210 V HN 0.612 nan 8.190 nan 0.000 0.449 211 D N -1.928 118.447 120.400 -0.042 0.000 2.452 211 D HA 0.245 4.885 4.640 0.000 0.000 0.226 211 D C -2.518 173.759 176.300 -0.038 0.000 1.366 211 D CA -1.502 52.472 54.000 -0.043 0.000 0.986 211 D CB 2.022 42.782 40.800 -0.066 0.000 1.420 211 D HN -0.025 nan 8.370 nan 0.000 0.583 212 P HA 0.022 nan 4.420 nan 0.000 0.234 212 P C 0.946 178.256 177.300 0.016 0.000 1.167 212 P CA 0.548 63.647 63.100 -0.002 0.000 0.763 212 P CB 0.446 32.151 31.700 0.007 0.000 0.835 213 S N -1.672 114.036 115.700 0.014 0.000 2.489 213 S HA -0.040 4.430 4.470 0.000 0.000 0.228 213 S C 0.911 175.555 174.600 0.072 0.000 0.995 213 S CA 0.205 58.448 58.200 0.071 0.000 0.934 213 S CB -0.834 62.405 63.200 0.064 0.000 0.771 213 S HN 0.216 nan 8.310 nan 0.000 0.522 214 c N 2.897 121.467 118.600 -0.049 0.000 2.611 214 c HA 0.028 4.598 4.570 0.000 0.000 0.416 214 c C 1.942 176.058 174.090 0.044 0.000 1.366 214 c CA -0.550 55.719 56.329 -0.100 0.000 1.761 214 c CB -1.224 41.175 42.510 -0.184 0.000 2.619 214 c HN 0.729 nan 8.230 nan 0.000 0.606 215 Y N 1.672 122.014 120.300 0.069 0.000 2.439 215 Y HA 0.380 4.930 4.550 0.000 0.000 0.292 215 Y C 0.737 176.653 175.900 0.027 0.000 1.130 215 Y CA 0.784 58.927 58.100 0.072 0.000 1.254 215 Y CB -0.289 38.230 38.460 0.098 0.000 1.000 215 Y HN 0.782 nan 8.280 nan 0.000 0.554 216 A N -0.940 121.636 122.820 -0.406 0.000 2.515 216 A HA 0.718 5.038 4.320 0.000 0.000 0.292 216 A C -0.288 177.087 177.584 -0.349 0.000 1.065 216 A CA -0.305 51.550 52.037 -0.303 0.000 0.641 216 A CB 0.489 19.348 19.000 -0.236 0.000 1.306 216 A HN 1.169 nan 8.150 nan 0.000 0.441 217 G N -0.237 108.453 108.800 -0.184 0.000 2.347 217 G HA2 0.473 4.433 3.960 0.000 0.000 0.341 217 G HA3 0.473 4.433 3.960 0.000 0.000 0.341 217 G C -1.694 173.170 174.900 -0.060 0.000 1.287 217 G CA 0.006 45.029 45.100 -0.128 0.000 0.984 217 G HN 1.889 nan 8.290 nan 0.000 0.526 218 N N -0.608 118.075 118.700 -0.028 0.000 2.699 218 N HA 0.349 5.089 4.740 0.000 0.000 0.271 218 N C 0.704 176.214 175.510 -0.000 0.000 1.216 218 N CA 0.169 53.215 53.050 -0.006 0.000 0.844 218 N CB 1.551 40.044 38.487 0.010 0.000 1.462 218 N HN 0.405 nan 8.380 nan 0.000 0.555 219 S N 0.647 116.337 115.700 -0.017 0.000 2.481 219 S HA -0.032 4.438 4.470 0.000 0.000 0.231 219 S C 1.536 176.115 174.600 -0.034 0.000 0.996 219 S CA 0.678 58.854 58.200 -0.041 0.000 0.942 219 S CB 0.219 63.379 63.200 -0.067 0.000 0.768 219 S HN 0.566 nan 8.310 nan 0.000 0.520 220 S N 0.967 116.693 115.700 0.042 0.000 2.414 220 S HA -0.044 4.426 4.470 0.000 0.000 0.227 220 S C 2.233 176.940 174.600 0.179 0.000 1.022 220 S CA 1.399 59.692 58.200 0.155 0.000 0.958 220 S CB -0.111 63.236 63.200 0.245 0.000 0.797 220 S HN 0.851 nan 8.310 nan 0.000 0.493 221 T N -0.482 114.140 114.554 0.113 0.000 3.056 221 T HA 0.248 4.598 4.350 0.000 0.000 0.243 221 T C 1.424 176.166 174.700 0.071 0.000 0.995 221 T CA -0.003 62.173 62.100 0.128 0.000 1.091 221 T CB -0.279 68.625 68.868 0.060 0.000 0.990 221 T HN 0.204 nan 8.240 nan 0.000 0.464 222 E N 2.220 122.429 120.200 0.015 0.000 2.150 222 E HA -0.026 4.324 4.350 0.000 0.000 0.193 222 E C -0.733 175.787 176.600 -0.133 0.000 0.985 222 E CA 1.092 57.470 56.400 -0.036 0.000 0.814 222 E CB -1.007 28.722 29.700 0.048 0.000 0.752 222 E HN 0.457 nan 8.360 nan 0.000 0.466 223 P HA -0.169 nan 4.420 nan 0.000 0.216 223 P C 0.700 177.916 177.300 -0.139 0.000 1.150 223 P CA 1.230 64.209 63.100 -0.202 0.000 0.837 223 P CB -0.072 31.468 31.700 -0.267 0.000 0.786 224 Y N -1.147 119.208 120.300 0.091 0.000 2.263 224 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 224 Y C 2.301 178.180 175.900 -0.036 0.000 1.130 224 Y CA 0.674 58.830 58.100 0.092 0.000 1.179 224 Y CB -1.307 37.101 38.460 -0.087 0.000 0.998 224 Y HN -0.097 nan 8.280 nan 0.000 0.532 225 I N -1.135 119.421 120.570 -0.023 0.000 2.142 225 I HA -0.272 3.898 4.170 0.000 0.000 0.240 225 I C 2.162 178.085 176.117 -0.324 0.000 1.078 225 I CA 1.137 62.305 61.300 -0.219 0.000 1.343 225 I CB -0.675 37.214 38.000 -0.185 0.000 1.046 225 I HN -0.009 nan 8.210 nan 0.000 0.405 226 V N 1.054 120.807 119.914 -0.268 0.000 2.295 226 V HA -0.294 3.826 4.120 0.000 0.000 0.246 226 V C 2.740 178.773 176.094 -0.101 0.000 1.049 226 V CA 2.011 64.156 62.300 -0.257 0.000 1.024 226 V CB -1.060 30.402 31.823 -0.601 0.000 0.648 226 V HN 0.502 nan 8.190 nan 0.000 0.447 227 A N -0.665 122.109 122.820 -0.076 0.000 1.908 227 A HA -0.325 3.995 4.320 0.000 0.000 0.218 227 A C 2.101 179.795 177.584 0.184 0.000 1.181 227 A CA 2.467 54.503 52.037 -0.002 0.000 0.627 227 A CB -0.867 18.009 19.000 -0.206 0.000 0.818 227 A HN 0.717 nan 8.150 nan 0.000 0.445 228 H N -0.946 118.171 119.070 0.079 0.000 2.353 228 H HA -0.127 4.429 4.556 0.000 0.000 0.300 228 H C 1.890 177.329 175.328 0.184 0.000 1.090 228 H CA 2.256 58.377 56.048 0.122 0.000 1.327 228 H CB -0.321 29.402 29.762 -0.065 0.000 1.383 228 H HN 0.776 nan 8.280 nan 0.000 0.508 229 H N -0.805 118.398 119.070 0.222 0.000 2.423 229 H HA -0.075 4.481 4.556 0.000 0.000 0.297 229 H C 2.216 177.697 175.328 0.254 0.000 1.075 229 H CA 0.776 56.940 56.048 0.192 0.000 1.342 229 H CB 0.258 30.135 29.762 0.191 0.000 1.395 229 H HN 0.491 nan 8.280 nan 0.000 0.530 230 Q N 0.561 120.557 119.800 0.327 0.000 2.084 230 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 230 Q C 2.324 178.451 176.000 0.211 0.000 0.978 230 Q CA 1.078 56.983 55.803 0.170 0.000 0.844 230 Q CB 0.016 28.691 28.738 -0.105 0.000 0.898 230 Q HN 0.487 nan 8.270 nan 0.000 0.426 231 L N 0.265 121.622 121.223 0.224 0.000 2.046 231 L HA -0.225 4.115 4.340 0.000 0.000 0.208 231 L C 2.292 179.321 176.870 0.266 0.000 1.077 231 L CA 1.025 56.018 54.840 0.255 0.000 0.747 231 L CB -0.370 41.857 42.059 0.281 0.000 0.896 231 L HN 0.245 nan 8.230 nan 0.000 0.432 232 L N -0.793 120.558 121.223 0.214 0.000 2.056 232 L HA -0.168 4.172 4.340 0.000 0.000 0.207 232 L C 2.844 179.834 176.870 0.201 0.000 1.078 232 L CA 1.081 56.030 54.840 0.181 0.000 0.749 232 L CB -0.741 41.404 42.059 0.143 0.000 0.901 232 L HN 0.234 nan 8.230 nan 0.000 0.433 233 A N -0.274 122.701 122.820 0.259 0.000 1.873 233 A HA -0.288 4.032 4.320 0.000 0.000 0.215 233 A C 2.124 179.954 177.584 0.409 0.000 1.186 233 A CA 1.847 54.081 52.037 0.328 0.000 0.616 233 A CB -0.906 18.299 19.000 0.342 0.000 0.823 233 A HN 0.565 nan 8.150 nan 0.000 0.442 234 H N 0.272 119.525 119.070 0.304 0.000 2.289 234 H HA -0.126 4.430 4.556 0.000 0.000 0.294 234 H C 2.037 177.483 175.328 0.196 0.000 1.095 234 H CA 2.706 58.920 56.048 0.276 0.000 1.256 234 H CB -0.358 29.503 29.762 0.167 0.000 1.359 234 H HN 0.370 nan 8.280 nan 0.000 0.487 235 A N 0.045 122.855 122.820 -0.017 0.000 1.969 235 A HA -0.115 4.205 4.320 0.000 0.000 0.218 235 A C 2.318 179.867 177.584 -0.058 0.000 1.169 235 A CA 1.698 53.683 52.037 -0.087 0.000 0.635 235 A CB -0.531 18.515 19.000 0.075 0.000 0.810 235 A HN 0.464 nan 8.150 nan 0.000 0.445 236 K N -0.309 120.102 120.400 0.018 0.000 2.097 236 K HA -0.031 4.290 4.320 0.000 0.000 0.205 236 K C 1.624 178.221 176.600 -0.005 0.000 1.050 236 K CA 1.633 57.933 56.287 0.022 0.000 0.938 236 K CB -0.409 32.124 32.500 0.055 0.000 0.718 236 K HN 0.174 nan 8.250 nan 0.000 0.442 237 V N -0.195 119.707 119.914 -0.020 0.000 2.453 237 V HA -0.159 3.961 4.120 0.000 0.000 0.247 237 V C 2.117 178.206 176.094 -0.008 0.000 1.048 237 V CA 1.338 63.610 62.300 -0.046 0.000 1.049 237 V CB -0.022 31.713 31.823 -0.147 0.000 0.672 237 V HN 0.122 nan 8.190 nan 0.000 0.457 238 V N 0.529 120.371 119.914 -0.120 0.000 2.358 238 V HA -0.296 3.824 4.120 0.000 0.000 0.246 238 V C 2.261 178.346 176.094 -0.015 0.000 1.047 238 V CA 2.487 64.731 62.300 -0.095 0.000 1.035 238 V CB -0.627 31.081 31.823 -0.192 0.000 0.658 238 V HN 0.697 nan 8.190 nan 0.000 0.452 239 D N -0.272 120.110 120.400 -0.029 0.000 2.117 239 D HA -0.203 4.437 4.640 0.000 0.000 0.197 239 D C 1.994 178.296 176.300 0.003 0.000 0.987 239 D CA 1.292 55.283 54.000 -0.015 0.000 0.829 239 D CB -0.088 40.702 40.800 -0.017 0.000 0.961 239 D HN 0.302 nan 8.370 nan 0.000 0.460 240 L N -0.396 120.851 121.223 0.040 0.000 2.046 240 L HA -0.126 4.214 4.340 0.000 0.000 0.208 240 L C 2.024 178.964 176.870 0.117 0.000 1.077 240 L CA 1.635 56.529 54.840 0.090 0.000 0.747 240 L CB -1.117 41.032 42.059 0.150 0.000 0.896 240 L HN 0.192 nan 8.230 nan 0.000 0.432 241 Y N 0.477 120.719 120.300 -0.096 0.000 2.145 241 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 241 Y C 2.611 178.394 175.900 -0.196 0.000 1.145 241 Y CA 1.960 59.839 58.100 -0.368 0.000 1.148 241 Y CB -0.099 37.918 38.460 -0.738 0.000 0.981 241 Y HN 0.157 nan 8.280 nan 0.000 0.507 242 R N -0.282 120.138 120.500 -0.134 0.000 2.200 242 R HA -0.017 4.323 4.340 0.000 0.000 0.208 242 R C 1.983 178.186 176.300 -0.161 0.000 1.033 242 R CA 1.058 57.058 56.100 -0.165 0.000 1.000 242 R CB -0.017 30.249 30.300 -0.056 0.000 0.906 242 R HN 0.335 nan 8.270 nan 0.000 0.462 243 K N -0.308 120.017 120.400 -0.124 0.000 2.242 243 K HA 0.083 4.403 4.320 0.000 0.000 0.200 243 K C 1.028 177.538 176.600 -0.150 0.000 1.050 243 K CA 0.605 56.824 56.287 -0.112 0.000 0.981 243 K CB 0.288 32.742 32.500 -0.075 0.000 0.795 243 K HN 0.012 nan 8.250 nan 0.000 0.477 244 N N -0.729 117.855 118.700 -0.194 0.000 2.227 244 N HA 0.057 4.797 4.740 0.000 0.000 0.196 244 N C -0.045 175.087 175.510 -0.630 0.000 1.142 244 N CA 0.479 53.318 53.050 -0.352 0.000 0.887 244 N CB 0.629 38.901 38.487 -0.358 0.000 1.022 244 N HN 0.106 nan 8.380 nan 0.000 0.500 245 Y N -0.714 119.381 120.300 -0.342 0.000 2.706 245 Y HA 0.261 4.811 4.550 0.000 0.000 0.255 245 Y C 1.784 177.207 175.900 -0.796 0.000 1.163 245 Y CA -0.261 57.460 58.100 -0.632 0.000 1.174 245 Y CB 0.482 38.466 38.460 -0.792 0.000 1.200 245 Y HN -0.108 nan 8.280 nan 0.000 0.544 246 T N -0.199 114.123 114.554 -0.386 0.000 2.929 246 T HA -0.203 4.147 4.350 0.000 0.000 0.271 246 T C 1.978 176.555 174.700 -0.205 0.000 1.085 246 T CA 2.054 63.974 62.100 -0.299 0.000 1.125 246 T CB -0.247 68.521 68.868 -0.167 0.000 0.874 246 T HN 0.657 nan 8.240 nan 0.000 0.494 247 H N -0.024 118.954 119.070 -0.155 0.000 2.521 247 H HA 0.064 4.620 4.556 0.000 0.000 0.286 247 H C 1.765 177.061 175.328 -0.054 0.000 1.034 247 H CA 0.870 56.861 56.048 -0.094 0.000 1.278 247 H CB -0.362 29.349 29.762 -0.086 0.000 1.386 247 H HN 0.514 nan 8.280 nan 0.000 0.567 248 Q N 0.604 120.138 119.800 -0.444 0.000 2.435 248 Q HA 0.091 4.431 4.340 0.000 0.000 0.207 248 Q C 1.070 177.009 176.000 -0.102 0.000 0.956 248 Q CA 0.414 56.090 55.803 -0.212 0.000 0.917 248 Q CB 0.364 28.981 28.738 -0.201 0.000 0.997 248 Q HN 0.763 nan 8.270 nan 0.000 0.497 249 G N 0.779 109.506 108.800 -0.122 0.000 2.221 249 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 249 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 249 G C 0.193 175.046 174.900 -0.077 0.000 1.041 249 G CA 0.089 45.142 45.100 -0.078 0.000 0.807 249 G HN 0.510 nan 8.290 nan 0.000 0.502 250 G N -1.241 107.547 108.800 -0.022 0.000 2.887 250 G HA2 0.762 4.722 3.960 0.000 0.000 0.277 250 G HA3 0.762 4.722 3.960 0.000 0.000 0.277 250 G C -0.416 174.561 174.900 0.128 0.000 1.346 250 G CA -0.800 44.300 45.100 0.001 0.000 1.058 250 G HN 0.387 nan 8.290 nan 0.000 0.535 251 K N -0.946 119.486 120.400 0.054 0.000 2.435 251 K HA 0.655 4.975 4.320 0.000 0.000 0.251 251 K C -1.460 175.317 176.600 0.296 0.000 0.954 251 K CA -0.623 55.799 56.287 0.225 0.000 0.820 251 K CB 3.005 35.636 32.500 0.218 0.000 1.292 251 K HN 0.391 nan 8.250 nan 0.000 0.436 252 I N -0.012 120.699 120.570 0.235 0.000 2.802 252 I HA 0.681 4.851 4.170 0.000 0.000 0.298 252 I C -1.071 174.896 176.117 -0.250 0.000 1.176 252 I CA -0.237 61.066 61.300 0.006 0.000 1.025 252 I CB 2.212 40.052 38.000 -0.267 0.000 1.243 252 I HN 0.767 nan 8.210 nan 0.000 0.424 253 G N 5.276 113.807 108.800 -0.448 0.000 2.608 253 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 253 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 253 G C -3.359 171.476 174.900 -0.108 0.000 1.425 253 G CA -0.865 44.005 45.100 -0.384 0.000 0.787 253 G HN 0.356 nan 8.290 nan 0.000 0.484 254 P HA 0.417 nan 4.420 nan 0.000 0.280 254 P C -0.592 176.638 177.300 -0.117 0.000 1.272 254 P CA -0.128 62.900 63.100 -0.120 0.000 0.819 254 P CB 1.599 33.067 31.700 -0.388 0.000 1.122 255 T N 2.139 116.631 114.554 -0.103 0.000 2.758 255 T HA 0.429 4.779 4.350 0.000 0.000 0.285 255 T C 0.255 174.867 174.700 -0.146 0.000 0.981 255 T CA -0.336 61.706 62.100 -0.096 0.000 0.965 255 T CB 0.146 68.961 68.868 -0.088 0.000 0.927 255 T HN 0.235 nan 8.240 nan 0.000 0.448 256 M N 3.126 122.659 119.600 -0.112 0.000 2.318 256 M HA 0.442 4.922 4.480 0.000 0.000 0.347 256 M C -0.084 176.194 176.300 -0.037 0.000 1.175 256 M CA -1.162 54.085 55.300 -0.089 0.000 1.075 256 M CB 1.411 34.021 32.600 0.017 0.000 1.614 256 M HN 0.522 nan 8.290 nan 0.000 0.456 257 I N 3.451 124.007 120.570 -0.023 0.000 2.471 257 I HA 0.181 4.351 4.170 0.000 0.000 0.286 257 I C 0.194 176.452 176.117 0.234 0.000 1.079 257 I CA 0.519 61.866 61.300 0.079 0.000 1.398 257 I CB 0.654 38.711 38.000 0.095 0.000 1.403 257 I HN 0.767 nan 8.210 nan 0.000 0.530 258 T N 5.576 120.300 114.554 0.283 0.000 2.885 258 T HA 0.759 5.109 4.350 0.000 0.000 0.285 258 T C -0.149 174.747 174.700 0.328 0.000 1.019 258 T CA -0.913 61.458 62.100 0.451 0.000 1.010 258 T CB 1.448 70.553 68.868 0.394 0.000 1.022 258 T HN 0.676 nan 8.240 nan 0.000 0.466 259 R N 0.570 121.201 120.500 0.218 0.000 2.837 259 R HA 0.478 4.818 4.340 0.000 0.000 0.271 259 R C -1.131 175.156 176.300 -0.021 0.000 0.993 259 R CA -0.983 55.025 56.100 -0.154 0.000 0.931 259 R CB 2.221 32.004 30.300 -0.861 0.000 1.206 259 R HN 0.751 nan 8.270 nan 0.000 0.474 260 W N 1.990 123.148 121.300 -0.237 0.000 2.415 260 W HA 0.497 5.157 4.660 0.000 0.000 0.355 260 W C -1.368 174.680 176.519 -0.784 0.000 1.161 260 W CA -0.498 56.670 57.345 -0.295 0.000 1.315 260 W CB 1.220 30.683 29.460 0.006 0.000 1.261 260 W HN 0.365 nan 8.180 nan 0.000 0.636 261 F N 3.003 122.480 119.950 -0.787 0.000 2.556 261 F HA 0.505 5.032 4.527 0.000 0.000 0.314 261 F C -0.383 174.984 175.800 -0.721 0.000 1.106 261 F CA -0.756 56.866 58.000 -0.631 0.000 0.911 261 F CB 1.335 40.030 39.000 -0.508 0.000 1.190 261 F HN -0.083 nan 8.300 nan 0.000 0.448 262 L N 3.669 124.765 121.223 -0.212 0.000 2.341 262 L HA 0.633 4.973 4.340 0.000 0.000 0.267 262 L C -2.572 174.376 176.870 0.129 0.000 1.009 262 L CA -2.390 52.418 54.840 -0.055 0.000 0.819 262 L CB 2.608 44.655 42.059 -0.020 0.000 1.323 262 L HN 0.290 nan 8.230 nan 0.000 0.425 263 P HA -0.016 nan 4.420 nan 0.000 0.271 263 P C -0.002 177.421 177.300 0.206 0.000 1.220 263 P CA -0.052 63.133 63.100 0.141 0.000 0.768 263 P CB 0.389 32.133 31.700 0.073 0.000 0.848 264 Y N 3.531 123.856 120.300 0.041 0.000 2.193 264 Y HA -0.191 4.359 4.550 0.000 0.000 0.285 264 Y C 0.554 176.343 175.900 -0.186 0.000 1.166 264 Y CA 1.678 59.705 58.100 -0.121 0.000 1.181 264 Y CB 0.118 38.531 38.460 -0.078 0.000 0.976 264 Y HN 0.280 nan 8.280 nan 0.000 0.520 265 N N 0.622 119.285 118.700 -0.063 0.000 2.540 265 N HA 0.068 4.808 4.740 0.000 0.000 0.275 265 N C -0.675 174.807 175.510 -0.047 0.000 1.053 265 N CA 0.019 52.984 53.050 -0.142 0.000 0.876 265 N CB 0.850 39.289 38.487 -0.080 0.000 1.284 265 N HN 0.346 nan 8.380 nan 0.000 0.518 266 D N 1.316 121.682 120.400 -0.058 0.000 2.363 266 D HA -0.072 4.568 4.640 0.000 0.000 0.226 266 D C 0.921 177.213 176.300 -0.013 0.000 1.020 266 D CA 0.584 54.576 54.000 -0.013 0.000 0.892 266 D CB -0.150 40.651 40.800 0.002 0.000 0.900 266 D HN 0.497 nan 8.370 nan 0.000 0.531 267 T N -3.679 110.860 114.554 -0.025 0.000 3.129 267 T HA 0.123 4.473 4.350 0.000 0.000 0.267 267 T C -0.114 174.576 174.700 -0.016 0.000 1.018 267 T CA -0.657 61.431 62.100 -0.020 0.000 0.903 267 T CB 0.017 68.870 68.868 -0.025 0.000 1.067 267 T HN -0.038 nan 8.240 nan 0.000 0.549 268 D N 1.740 122.137 120.400 -0.005 0.000 2.349 268 D HA 0.271 4.911 4.640 0.000 0.000 0.232 268 D C 1.520 177.809 176.300 -0.018 0.000 1.071 268 D CA -1.042 52.964 54.000 0.010 0.000 0.832 268 D CB 1.516 42.352 40.800 0.060 0.000 1.086 268 D HN 0.303 nan 8.370 nan 0.000 0.504 269 R N 3.649 124.089 120.500 -0.100 0.000 2.120 269 R HA -0.155 4.185 4.340 0.000 0.000 0.234 269 R C 0.891 177.086 176.300 -0.175 0.000 1.123 269 R CA 1.024 57.024 56.100 -0.166 0.000 0.975 269 R CB -0.488 29.663 30.300 -0.249 0.000 0.866 269 R HN 0.504 nan 8.270 nan 0.000 0.446 270 H N 0.578 119.649 119.070 0.002 0.000 2.357 270 H HA 0.059 4.615 4.556 0.000 0.000 0.301 270 H C 2.134 177.459 175.328 -0.005 0.000 1.082 270 H CA 1.611 57.656 56.048 -0.005 0.000 1.342 270 H CB -0.023 29.735 29.762 -0.007 0.000 1.389 270 H HN 0.261 nan 8.280 nan 0.000 0.511 271 S N 0.453 116.228 115.700 0.124 0.000 2.368 271 S HA -0.060 4.410 4.470 0.000 0.000 0.224 271 S C 2.410 177.036 174.600 0.043 0.000 1.029 271 S CA 0.566 58.818 58.200 0.086 0.000 0.988 271 S CB -0.156 63.118 63.200 0.123 0.000 0.838 271 S HN 0.233 nan 8.310 nan 0.000 0.462 272 I N 1.629 122.214 120.570 0.024 0.000 2.163 272 I HA -0.250 3.920 4.170 0.000 0.000 0.243 272 I C 2.657 178.770 176.117 -0.005 0.000 1.085 272 I CA 1.214 62.517 61.300 0.005 0.000 1.347 272 I CB -0.480 37.519 38.000 -0.002 0.000 1.044 272 I HN 0.264 nan 8.210 nan 0.000 0.408 273 A N 0.695 123.513 122.820 -0.004 0.000 1.902 273 A HA -0.150 4.170 4.320 0.000 0.000 0.217 273 A C 2.536 180.114 177.584 -0.010 0.000 1.181 273 A CA 1.829 53.866 52.037 0.000 0.000 0.623 273 A CB -0.837 18.171 19.000 0.013 0.000 0.818 273 A HN 0.438 nan 8.150 nan 0.000 0.443 274 A N -1.034 121.776 122.820 -0.016 0.000 1.972 274 A HA -0.056 4.264 4.320 0.000 0.000 0.219 274 A C 2.252 179.771 177.584 -0.107 0.000 1.169 274 A CA 2.183 54.183 52.037 -0.061 0.000 0.635 274 A CB -1.113 17.854 19.000 -0.055 0.000 0.810 274 A HN 0.439 nan 8.150 nan 0.000 0.446 275 T N -0.043 114.458 114.554 -0.088 0.000 2.777 275 T HA -0.090 4.260 4.350 0.000 0.000 0.266 275 T C 1.757 176.355 174.700 -0.170 0.000 1.040 275 T CA 1.439 63.458 62.100 -0.135 0.000 1.141 275 T CB -0.164 68.656 68.868 -0.081 0.000 0.868 275 T HN 0.459 nan 8.240 nan 0.000 0.444 276 E N 1.177 121.324 120.200 -0.088 0.000 2.152 276 E HA 0.032 4.382 4.350 0.000 0.000 0.192 276 E C 2.423 179.016 176.600 -0.011 0.000 0.983 276 E CA 0.581 56.954 56.400 -0.046 0.000 0.818 276 E CB -0.189 29.514 29.700 0.005 0.000 0.758 276 E HN 0.448 nan 8.360 nan 0.000 0.467 277 R N 0.034 120.532 120.500 -0.005 0.000 2.081 277 R HA -0.031 4.309 4.340 0.000 0.000 0.235 277 R C 2.331 178.681 176.300 0.084 0.000 1.131 277 R CA 1.104 57.261 56.100 0.095 0.000 0.960 277 R CB -0.197 30.134 30.300 0.051 0.000 0.856 277 R HN 0.152 nan 8.270 nan 0.000 0.436 278 M N 0.989 120.483 119.600 -0.177 0.000 2.149 278 M HA -0.172 4.308 4.480 0.000 0.000 0.261 278 M C 1.901 178.015 176.300 -0.309 0.000 1.064 278 M CA 1.714 56.750 55.300 -0.439 0.000 1.102 278 M CB -0.625 31.273 32.600 -1.171 0.000 1.369 278 M HN 0.076 nan 8.290 nan 0.000 0.408 279 K N -0.308 119.992 120.400 -0.166 0.000 2.057 279 K HA -0.153 4.167 4.320 0.000 0.000 0.207 279 K C 1.956 178.715 176.600 0.265 0.000 1.049 279 K CA 1.022 57.366 56.287 0.096 0.000 0.931 279 K CB -0.102 32.390 32.500 -0.014 0.000 0.714 279 K HN 0.302 nan 8.250 nan 0.000 0.440 280 E N 0.186 120.514 120.200 0.214 0.000 2.072 280 E HA -0.128 4.222 4.350 0.000 0.000 0.191 280 E C 1.970 178.679 176.600 0.182 0.000 0.985 280 E CA 1.179 57.699 56.400 0.201 0.000 0.801 280 E CB -0.133 29.628 29.700 0.102 0.000 0.750 280 E HN 0.262 nan 8.360 nan 0.000 0.452 281 F N -0.616 119.411 119.950 0.130 0.000 2.293 281 F HA -0.066 4.461 4.527 0.000 0.000 0.297 281 F C 2.076 178.109 175.800 0.388 0.000 1.089 281 F CA 0.682 58.765 58.000 0.139 0.000 1.377 281 F CB -0.112 38.907 39.000 0.032 0.000 1.051 281 F HN -0.014 nan 8.300 nan 0.000 0.511 282 F N -0.367 119.822 119.950 0.399 0.000 2.243 282 F HA 0.070 4.597 4.527 0.000 0.000 0.287 282 F C 1.760 177.846 175.800 0.475 0.000 1.067 282 F CA 1.292 59.518 58.000 0.376 0.000 1.304 282 F CB -0.175 38.949 39.000 0.206 0.000 1.087 282 F HN -0.248 nan 8.300 nan 0.000 0.513 283 L N -0.888 120.701 121.223 0.610 0.000 2.200 283 L HA 0.180 4.520 4.340 0.000 0.000 0.200 283 L C 2.650 179.763 176.870 0.405 0.000 1.072 283 L CA 0.997 56.154 54.840 0.528 0.000 0.787 283 L CB -1.373 41.060 42.059 0.624 0.000 0.957 283 L HN 0.219 nan 8.230 nan 0.000 0.459 284 G N -0.681 108.357 108.800 0.398 0.000 2.443 284 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 284 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 284 G C 1.256 176.318 174.900 0.270 0.000 1.131 284 G CA 0.059 45.348 45.100 0.315 0.000 0.775 284 G HN 0.369 nan 8.290 nan 0.000 0.547 285 W N 1.385 122.683 121.300 -0.003 0.000 2.305 285 W HA -0.120 4.540 4.660 0.000 0.000 0.308 285 W C 1.732 178.034 176.519 -0.361 0.000 1.226 285 W CA 1.288 58.500 57.345 -0.223 0.000 1.253 285 W CB -0.652 28.566 29.460 -0.403 0.000 1.146 285 W HN 0.254 nan 8.180 nan 0.000 0.507 286 F N -1.659 118.453 119.950 0.270 0.000 2.500 286 F HA -0.018 4.509 4.527 0.000 0.000 0.285 286 F C 2.344 178.129 175.800 -0.025 0.000 1.088 286 F CA 0.710 58.744 58.000 0.056 0.000 1.432 286 F CB -1.193 37.754 39.000 -0.088 0.000 1.131 286 F HN -0.325 nan 8.300 nan 0.000 0.582 287 M N 0.442 120.060 119.600 0.030 0.000 2.319 287 M HA 0.044 4.524 4.480 0.000 0.000 0.265 287 M C 2.441 178.633 176.300 -0.181 0.000 1.068 287 M CA 1.193 56.301 55.300 -0.320 0.000 1.118 287 M CB -1.917 30.054 32.600 -1.049 0.000 1.395 287 M HN 0.255 nan 8.290 nan 0.000 0.435 288 G N 1.379 110.197 108.800 0.030 0.000 2.453 288 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 288 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 288 G C -0.957 173.957 174.900 0.023 0.000 1.201 288 G CA 0.413 45.583 45.100 0.116 0.000 0.784 288 G HN 0.317 nan 8.290 nan 0.000 0.545 289 P HA -0.062 nan 4.420 nan 0.000 0.215 289 P C 2.035 179.258 177.300 -0.128 0.000 1.157 289 P CA 0.810 63.781 63.100 -0.216 0.000 0.868 289 P CB -0.169 31.385 31.700 -0.243 0.000 0.788 290 L N -1.351 119.859 121.223 -0.021 0.000 2.265 290 L HA -0.118 4.222 4.340 0.000 0.000 0.215 290 L C 2.114 179.101 176.870 0.195 0.000 1.117 290 L CA 2.012 56.899 54.840 0.079 0.000 0.782 290 L CB -1.162 40.899 42.059 0.004 0.000 0.914 290 L HN 0.191 nan 8.230 nan 0.000 0.441 291 T N -6.438 108.199 114.554 0.139 0.000 2.971 291 T HA 0.076 4.426 4.350 0.000 0.000 0.252 291 T C 1.314 176.075 174.700 0.101 0.000 1.022 291 T CA 0.324 62.556 62.100 0.220 0.000 0.980 291 T CB 0.147 69.269 68.868 0.424 0.000 1.044 291 T HN 0.107 nan 8.240 nan 0.000 0.501 292 N N 0.129 118.861 118.700 0.053 0.000 2.129 292 N HA 0.278 5.018 4.740 0.000 0.000 0.222 292 N C 1.315 176.785 175.510 -0.066 0.000 1.303 292 N CA 0.856 53.916 53.050 0.016 0.000 0.897 292 N CB 0.696 39.231 38.487 0.081 0.000 1.093 292 N HN 0.459 nan 8.380 nan 0.000 0.501 293 G N 0.344 109.048 108.800 -0.160 0.000 2.153 293 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 293 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 293 G C 0.001 174.674 174.900 -0.379 0.000 0.994 293 G CA 0.977 45.880 45.100 -0.328 0.000 0.698 293 G HN 0.758 nan 8.290 nan 0.000 0.521 294 T N -2.966 111.461 114.554 -0.212 0.000 2.900 294 T HA 0.631 4.981 4.350 0.000 0.000 0.303 294 T C -0.249 174.440 174.700 -0.020 0.000 1.142 294 T CA -1.059 61.004 62.100 -0.062 0.000 1.007 294 T CB 1.920 70.815 68.868 0.045 0.000 1.156 294 T HN 0.387 nan 8.240 nan 0.000 0.490 295 Y N 1.422 121.860 120.300 0.230 0.000 2.379 295 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 295 Y C -1.987 173.944 175.900 0.052 0.000 1.238 295 Y CA -1.622 56.566 58.100 0.146 0.000 1.405 295 Y CB -0.227 38.297 38.460 0.108 0.000 1.310 295 Y HN 0.475 nan 8.280 nan 0.000 0.569 296 P HA -0.053 nan 4.420 nan 0.000 0.267 296 P C 0.214 177.520 177.300 0.011 0.000 1.200 296 P CA 0.025 63.166 63.100 0.068 0.000 0.772 296 P CB 0.709 32.410 31.700 0.002 0.000 0.855 297 Q N 2.650 122.463 119.800 0.023 0.000 2.124 297 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 297 Q C 1.576 177.560 176.000 -0.028 0.000 0.977 297 Q CA 1.584 57.391 55.803 0.008 0.000 0.850 297 Q CB -1.001 27.751 28.738 0.023 0.000 0.901 297 Q HN 0.411 nan 8.270 nan 0.000 0.429 298 I N -0.373 120.172 120.570 -0.041 0.000 2.286 298 I HA -0.237 3.933 4.170 0.000 0.000 0.248 298 I C 1.773 177.817 176.117 -0.122 0.000 1.115 298 I CA 1.526 62.809 61.300 -0.027 0.000 1.392 298 I CB -0.192 37.838 38.000 0.051 0.000 1.065 298 I HN 0.325 nan 8.210 nan 0.000 0.418 299 M N -0.641 118.745 119.600 -0.356 0.000 2.132 299 M HA -0.164 4.316 4.480 0.000 0.000 0.263 299 M C 2.317 178.445 176.300 -0.287 0.000 1.065 299 M CA 1.765 56.753 55.300 -0.520 0.000 1.122 299 M CB -0.485 31.664 32.600 -0.752 0.000 1.365 299 M HN 0.176 nan 8.290 nan 0.000 0.411 300 I N 0.620 121.090 120.570 -0.167 0.000 2.151 300 I HA -0.342 3.828 4.170 0.000 0.000 0.243 300 I C 1.878 177.939 176.117 -0.095 0.000 1.080 300 I CA 1.328 62.566 61.300 -0.102 0.000 1.339 300 I CB -0.584 37.404 38.000 -0.019 0.000 1.039 300 I HN 0.291 nan 8.210 nan 0.000 0.409 301 D N 0.023 120.385 120.400 -0.063 0.000 2.123 301 D HA -0.111 4.529 4.640 0.000 0.000 0.200 301 D C 2.236 178.513 176.300 -0.039 0.000 0.976 301 D CA 1.497 55.475 54.000 -0.036 0.000 0.831 301 D CB -0.277 40.517 40.800 -0.010 0.000 0.974 301 D HN 0.277 nan 8.370 nan 0.000 0.469 302 T N 0.105 114.648 114.554 -0.019 0.000 2.852 302 T HA 0.003 4.353 4.350 0.000 0.000 0.256 302 T C 2.176 176.843 174.700 -0.055 0.000 1.038 302 T CA 0.434 62.542 62.100 0.014 0.000 1.141 302 T CB 0.009 68.977 68.868 0.168 0.000 0.869 302 T HN -0.059 nan 8.240 nan 0.000 0.439 303 V N 0.665 120.496 119.914 -0.139 0.000 2.788 303 V HA 0.188 4.308 4.120 0.000 0.000 0.251 303 V C 2.076 178.014 176.094 -0.260 0.000 1.068 303 V CA 0.889 63.020 62.300 -0.283 0.000 1.090 303 V CB -1.442 30.017 31.823 -0.608 0.000 0.710 303 V HN 0.716 nan 8.190 nan 0.000 0.467 304 G N 1.071 109.750 108.800 -0.202 0.000 2.622 304 G HA2 -0.366 3.594 3.960 0.000 0.000 0.307 304 G HA3 -0.366 3.594 3.960 0.000 0.000 0.307 304 G C 0.760 175.558 174.900 -0.169 0.000 1.226 304 G CA 0.537 45.547 45.100 -0.150 0.000 0.997 304 G HN 0.360 nan 8.290 nan 0.000 0.551 305 E N 1.157 121.275 120.200 -0.136 0.000 2.418 305 E HA -0.009 4.341 4.350 0.000 0.000 0.197 305 E C 2.615 179.124 176.600 -0.152 0.000 1.026 305 E CA 0.653 56.979 56.400 -0.123 0.000 0.862 305 E CB -0.095 29.552 29.700 -0.088 0.000 0.799 305 E HN 0.601 nan 8.360 nan 0.000 0.518 306 R N 0.045 120.427 120.500 -0.196 0.000 2.276 306 R HA 0.045 4.385 4.340 0.000 0.000 0.203 306 R C 0.469 176.562 176.300 -0.345 0.000 1.017 306 R CA -0.023 55.949 56.100 -0.214 0.000 1.010 306 R CB 0.080 30.275 30.300 -0.175 0.000 0.900 306 R HN -0.047 nan 8.270 nan 0.000 0.469 307 L N 2.215 123.189 121.223 -0.415 0.000 2.257 307 L HA 0.350 4.690 4.340 0.000 0.000 0.290 307 L C -2.425 174.244 176.870 -0.336 0.000 1.044 307 L CA -2.455 52.085 54.840 -0.501 0.000 0.810 307 L CB 1.018 42.740 42.059 -0.562 0.000 1.193 307 L HN -0.198 nan 8.230 nan 0.000 0.425 308 P HA 0.216 nan 4.420 nan 0.000 0.269 308 P C -1.011 176.053 177.300 -0.394 0.000 1.215 308 P CA -0.155 62.645 63.100 -0.500 0.000 0.780 308 P CB 0.660 31.735 31.700 -1.042 0.000 0.898 309 S N 1.145 116.677 115.700 -0.279 0.000 2.616 309 S HA 0.494 4.964 4.470 0.000 0.000 0.277 309 S C -0.347 174.208 174.600 -0.075 0.000 1.234 309 S CA -0.313 57.830 58.200 -0.095 0.000 1.028 309 S CB 0.108 63.304 63.200 -0.006 0.000 0.988 309 S HN 0.189 nan 8.310 nan 0.000 0.522 310 F N 2.031 122.111 119.950 0.216 0.000 2.404 310 F HA 0.344 4.871 4.527 0.000 0.000 0.345 310 F C 1.354 177.216 175.800 0.102 0.000 1.110 310 F CA -0.671 57.441 58.000 0.185 0.000 1.130 310 F CB 0.851 39.899 39.000 0.080 0.000 1.129 310 F HN 0.598 nan 8.300 nan 0.000 0.500 311 S N 3.036 118.895 115.700 0.264 0.000 2.589 311 S HA 0.169 4.639 4.470 0.000 0.000 0.265 311 S C -1.911 172.778 174.600 0.147 0.000 1.342 311 S CA -0.955 57.344 58.200 0.164 0.000 1.005 311 S CB 0.777 64.052 63.200 0.124 0.000 0.909 311 S HN 0.403 nan 8.310 nan 0.000 0.555 312 P HA -0.145 nan 4.420 nan 0.000 0.216 312 P C 1.471 178.798 177.300 0.045 0.000 1.153 312 P CA 1.563 64.698 63.100 0.059 0.000 0.858 312 P CB 0.014 31.738 31.700 0.041 0.000 0.789 313 E N 0.038 120.269 120.200 0.052 0.000 2.051 313 E HA -0.222 4.128 4.350 0.000 0.000 0.192 313 E C 1.874 178.501 176.600 0.046 0.000 0.991 313 E CA 1.217 57.641 56.400 0.040 0.000 0.799 313 E CB -0.281 29.444 29.700 0.042 0.000 0.748 313 E HN 0.249 nan 8.360 nan 0.000 0.449 314 E N 0.053 120.310 120.200 0.094 0.000 2.051 314 E HA -0.189 4.161 4.350 0.000 0.000 0.192 314 E C 2.163 178.769 176.600 0.011 0.000 0.991 314 E CA 1.194 57.672 56.400 0.131 0.000 0.799 314 E CB -0.166 29.714 29.700 0.301 0.000 0.748 314 E HN 0.134 nan 8.360 nan 0.000 0.449 315 S N 0.852 116.536 115.700 -0.026 0.000 2.370 315 S HA -0.240 4.230 4.470 0.000 0.000 0.226 315 S C 1.864 176.364 174.600 -0.166 0.000 1.033 315 S CA 1.832 59.899 58.200 -0.221 0.000 1.011 315 S CB -0.279 62.863 63.200 -0.097 0.000 0.852 315 S HN 0.239 nan 8.310 nan 0.000 0.457 316 N N 0.323 118.979 118.700 -0.074 0.000 2.188 316 N HA -0.054 4.686 4.740 0.000 0.000 0.184 316 N C 1.701 177.176 175.510 -0.057 0.000 1.018 316 N CA 1.232 54.246 53.050 -0.060 0.000 0.858 316 N CB -0.442 38.026 38.487 -0.032 0.000 0.989 316 N HN 0.381 nan 8.380 nan 0.000 0.426 317 L N -0.159 121.038 121.223 -0.044 0.000 2.046 317 L HA -0.020 4.320 4.340 0.000 0.000 0.208 317 L C 1.876 178.726 176.870 -0.032 0.000 1.077 317 L CA 1.349 56.173 54.840 -0.027 0.000 0.747 317 L CB -0.423 41.637 42.059 0.001 0.000 0.896 317 L HN 0.080 nan 8.230 nan 0.000 0.432 318 V N -0.927 118.940 119.914 -0.079 0.000 2.535 318 V HA -0.112 4.008 4.120 0.000 0.000 0.246 318 V C 1.368 177.434 176.094 -0.047 0.000 1.045 318 V CA 0.621 62.881 62.300 -0.067 0.000 1.058 318 V CB -0.655 31.025 31.823 -0.239 0.000 0.689 318 V HN 0.317 nan 8.190 nan 0.000 0.461 319 K N 0.965 121.300 120.400 -0.108 0.000 2.436 319 K HA 0.255 4.575 4.320 0.000 0.000 0.282 319 K C 1.056 177.638 176.600 -0.030 0.000 1.044 319 K CA 0.877 57.126 56.287 -0.064 0.000 1.028 319 K CB 0.030 32.473 32.500 -0.095 0.000 0.919 319 K HN 0.466 nan 8.250 nan 0.000 0.474 320 G N 2.827 111.637 108.800 0.016 0.000 2.143 320 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 320 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 320 G C 0.114 174.923 174.900 -0.151 0.000 0.991 320 G CA 0.514 45.537 45.100 -0.129 0.000 0.689 320 G HN 0.748 nan 8.290 nan 0.000 0.522 321 S N -0.131 115.633 115.700 0.107 0.000 3.456 321 S HA 0.581 5.051 4.470 0.000 0.000 0.229 321 S C 0.013 174.816 174.600 0.338 0.000 1.416 321 S CA 0.247 58.545 58.200 0.163 0.000 1.197 321 S CB -0.729 62.586 63.200 0.191 0.000 1.201 321 S HN 1.779 nan 8.310 nan 0.000 0.479 322 Y N -2.854 117.502 120.300 0.093 0.000 2.521 322 Y HA 0.535 5.085 4.550 0.000 0.000 0.328 322 Y C -0.521 175.423 175.900 0.073 0.000 1.151 322 Y CA -1.352 56.786 58.100 0.064 0.000 1.054 322 Y CB 0.201 38.690 38.460 0.049 0.000 1.338 322 Y HN -0.014 nan 8.280 nan 0.000 0.453 323 D N 2.342 122.837 120.400 0.159 0.000 2.271 323 D HA 0.107 4.747 4.640 0.000 0.000 0.206 323 D C -0.072 176.523 176.300 0.492 0.000 0.967 323 D CA 1.558 55.704 54.000 0.244 0.000 0.867 323 D CB 0.453 41.442 40.800 0.315 0.000 0.960 323 D HN 0.476 nan 8.370 nan 0.000 0.509 324 F N -1.307 118.910 119.950 0.444 0.000 2.741 324 F HA 0.512 5.039 4.527 0.000 0.000 0.313 324 F C -2.008 174.001 175.800 0.348 0.000 1.153 324 F CA -1.432 56.823 58.000 0.425 0.000 0.931 324 F CB 0.913 40.184 39.000 0.453 0.000 1.335 324 F HN -0.398 nan 8.300 nan 0.000 0.460 325 L N 1.749 123.182 121.223 0.351 0.000 2.341 325 L HA 0.741 5.081 4.340 0.000 0.000 0.278 325 L C 0.157 177.201 176.870 0.291 0.000 1.005 325 L CA -1.093 53.798 54.840 0.086 0.000 0.818 325 L CB 1.973 44.005 42.059 -0.046 0.000 1.259 325 L HN 1.022 nan 8.230 nan 0.000 0.418 326 G N 4.165 113.071 108.800 0.176 0.000 2.327 326 G HA2 0.568 4.528 3.960 0.000 0.000 0.302 326 G HA3 0.568 4.528 3.960 0.000 0.000 0.302 326 G C -0.552 174.359 174.900 0.018 0.000 1.113 326 G CA -0.410 44.809 45.100 0.200 0.000 0.921 326 G HN 0.399 nan 8.290 nan 0.000 0.425 327 L N 3.121 124.330 121.223 -0.023 0.000 2.280 327 L HA 0.317 4.657 4.340 0.000 0.000 0.287 327 L C -0.501 176.337 176.870 -0.054 0.000 1.023 327 L CA -1.105 53.677 54.840 -0.096 0.000 0.819 327 L CB 1.156 43.080 42.059 -0.225 0.000 1.212 327 L HN 0.358 nan 8.230 nan 0.000 0.420 328 N N 2.565 121.238 118.700 -0.045 0.000 2.518 328 N HA 0.376 5.117 4.740 0.000 0.000 0.283 328 N C -1.166 174.326 175.510 -0.030 0.000 1.119 328 N CA -0.171 52.831 53.050 -0.080 0.000 0.983 328 N CB 1.431 39.889 38.487 -0.049 0.000 1.139 328 N HN 0.406 nan 8.380 nan 0.000 0.465 329 Y N 1.451 121.572 120.300 -0.299 0.000 2.401 329 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 329 Y C -0.997 174.641 175.900 -0.437 0.000 1.071 329 Y CA -0.582 57.388 58.100 -0.216 0.000 1.049 329 Y CB 0.627 39.041 38.460 -0.076 0.000 1.239 329 Y HN 0.576 nan 8.280 nan 0.000 0.437 330 Y N 4.686 124.360 120.300 -1.044 0.000 2.701 330 Y HA 0.373 4.923 4.550 0.000 0.000 0.275 330 Y C -0.469 174.911 175.900 -0.866 0.000 1.133 330 Y CA 0.154 57.783 58.100 -0.785 0.000 1.241 330 Y CB 0.817 38.947 38.460 -0.549 0.000 1.389 330 Y HN 0.448 nan 8.280 nan 0.000 0.486 331 F N -3.015 116.470 119.950 -0.775 0.000 2.817 331 F HA 0.754 5.281 4.527 0.000 0.000 0.317 331 F C -1.082 174.684 175.800 -0.058 0.000 1.168 331 F CA -1.590 56.256 58.000 -0.257 0.000 0.911 331 F CB 1.064 39.930 39.000 -0.223 0.000 1.337 331 F HN -0.419 nan 8.300 nan 0.000 0.464 332 T N 0.633 115.480 114.554 0.489 0.000 2.893 332 T HA 0.615 4.965 4.350 0.000 0.000 0.291 332 T C -1.273 173.448 174.700 0.035 0.000 1.028 332 T CA -0.687 61.521 62.100 0.180 0.000 0.995 332 T CB 2.117 71.130 68.868 0.241 0.000 1.051 332 T HN 0.648 nan 8.240 nan 0.000 0.470 333 Q N 0.659 120.322 119.800 -0.229 0.000 2.413 333 Q HA 0.528 4.868 4.340 0.000 0.000 0.276 333 Q C -1.388 174.455 176.000 -0.263 0.000 1.099 333 Q CA -0.913 54.719 55.803 -0.285 0.000 0.814 333 Q CB 2.006 30.642 28.738 -0.169 0.000 1.379 333 Q HN 0.569 nan 8.270 nan 0.000 0.436 334 Y N 0.399 120.644 120.300 -0.092 0.000 2.304 334 Y HA 0.530 5.080 4.550 0.000 0.000 0.327 334 Y C 0.125 176.021 175.900 -0.007 0.000 1.209 334 Y CA -0.505 57.587 58.100 -0.013 0.000 1.299 334 Y CB 1.145 39.641 38.460 0.059 0.000 1.249 334 Y HN 0.593 nan 8.280 nan 0.000 0.519 335 A N 3.758 126.682 122.820 0.174 0.000 2.355 335 A HA 0.713 5.033 4.320 0.000 0.000 0.317 335 A C -0.945 176.659 177.584 0.033 0.000 1.094 335 A CA -0.754 51.305 52.037 0.036 0.000 0.764 335 A CB 1.104 20.066 19.000 -0.063 0.000 1.230 335 A HN 0.762 nan 8.150 nan 0.000 0.448 336 Q N 1.759 121.510 119.800 -0.081 0.000 2.484 336 Q HA 0.743 5.083 4.340 0.000 0.000 0.285 336 Q C -2.975 172.959 176.000 -0.109 0.000 1.097 336 Q CA -2.326 53.416 55.803 -0.101 0.000 0.802 336 Q CB 2.355 30.903 28.738 -0.317 0.000 1.444 336 Q HN 0.390 nan 8.270 nan 0.000 0.429 337 P HA 0.052 nan 4.420 nan 0.000 0.272 337 P C -0.895 176.337 177.300 -0.113 0.000 1.223 337 P CA 0.011 63.061 63.100 -0.083 0.000 0.784 337 P CB 1.022 32.687 31.700 -0.058 0.000 0.923 338 S N 0.742 116.377 115.700 -0.109 0.000 2.536 338 S HA 0.678 5.148 4.470 0.000 0.000 0.271 338 S C -3.085 171.461 174.600 -0.091 0.000 1.134 338 S CA -1.651 56.487 58.200 -0.103 0.000 0.897 338 S CB 0.912 64.047 63.200 -0.108 0.000 1.094 338 S HN 0.150 nan 8.310 nan 0.000 0.473 339 P HA 0.334 nan 4.420 nan 0.000 0.269 339 P C -0.931 176.342 177.300 -0.046 0.000 1.215 339 P CA -0.241 62.823 63.100 -0.059 0.000 0.780 339 P CB 0.181 31.852 31.700 -0.048 0.000 0.898 340 N N 1.758 120.438 118.700 -0.033 0.000 2.696 340 N HA 0.264 5.004 4.740 0.000 0.000 0.246 340 N C -2.607 172.909 175.510 0.010 0.000 1.057 340 N CA -2.238 50.820 53.050 0.013 0.000 0.867 340 N CB 0.449 38.932 38.487 -0.006 0.000 1.141 340 N HN 0.136 nan 8.380 nan 0.000 0.517 341 P HA 0.100 nan 4.420 nan 0.000 0.241 341 P C 1.121 178.358 177.300 -0.106 0.000 1.780 341 P CA -0.464 62.629 63.100 -0.013 0.000 1.111 341 P CB 0.488 32.198 31.700 0.017 0.000 1.852 342 V N 0.174 119.896 119.914 -0.320 0.000 2.594 342 V HA -0.180 3.940 4.120 0.000 0.000 0.253 342 V C 1.462 177.319 176.094 -0.396 0.000 1.069 342 V CA 1.493 63.358 62.300 -0.724 0.000 1.082 342 V CB -1.302 30.238 31.823 -0.472 0.000 0.680 342 V HN 0.206 nan 8.190 nan 0.000 0.469 343 N N 0.617 119.202 118.700 -0.193 0.000 2.412 343 N HA 0.075 4.815 4.740 0.000 0.000 0.184 343 N C 1.012 176.492 175.510 -0.051 0.000 1.101 343 N CA 0.849 53.836 53.050 -0.104 0.000 0.881 343 N CB 0.153 38.596 38.487 -0.074 0.000 0.969 343 N HN 0.573 nan 8.380 nan 0.000 0.459 344 S N 0.681 116.367 115.700 -0.023 0.000 2.549 344 S HA 0.036 4.506 4.470 0.000 0.000 0.283 344 S C 1.689 176.311 174.600 0.037 0.000 1.320 344 S CA -0.235 57.974 58.200 0.016 0.000 1.058 344 S CB 0.664 63.889 63.200 0.042 0.000 0.882 344 S HN 0.452 nan 8.310 nan 0.000 0.498 345 T N 1.875 116.441 114.554 0.021 0.000 2.929 345 T HA -0.156 4.194 4.350 0.000 0.000 0.271 345 T C 1.084 175.803 174.700 0.031 0.000 1.085 345 T CA 1.361 63.473 62.100 0.021 0.000 1.125 345 T CB -0.602 68.270 68.868 0.007 0.000 0.874 345 T HN 0.750 nan 8.240 nan 0.000 0.494 346 N N 0.684 119.404 118.700 0.033 0.000 2.322 346 N HA -0.036 4.704 4.740 0.000 0.000 0.216 346 N C 0.172 175.704 175.510 0.035 0.000 1.144 346 N CA -0.507 52.556 53.050 0.022 0.000 0.830 346 N CB -1.115 37.375 38.487 0.004 0.000 1.034 346 N HN 0.631 nan 8.380 nan 0.000 0.484 347 H N 0.858 119.913 119.070 -0.024 0.000 2.928 347 H HA 0.070 4.626 4.556 0.000 0.000 0.338 347 H C -0.371 174.943 175.328 -0.024 0.000 1.047 347 H CA 0.816 56.849 56.048 -0.025 0.000 1.435 347 H CB 0.754 30.502 29.762 -0.023 0.000 1.428 347 H HN 0.389 nan 8.280 nan 0.000 0.590 348 T N 0.853 115.029 114.554 -0.629 0.000 2.924 348 T HA 0.538 4.888 4.350 0.000 0.000 0.291 348 T C 1.209 175.558 174.700 -0.586 0.000 1.045 348 T CA -0.429 61.405 62.100 -0.443 0.000 1.015 348 T CB 1.638 70.358 68.868 -0.246 0.000 1.103 348 T HN 0.583 nan 8.240 nan 0.000 0.496 349 A N 1.184 123.829 122.820 -0.291 0.000 1.978 349 A HA -0.049 4.271 4.320 0.000 0.000 0.220 349 A C 2.135 179.601 177.584 -0.196 0.000 1.170 349 A CA 1.852 53.768 52.037 -0.203 0.000 0.636 349 A CB -1.087 17.622 19.000 -0.486 0.000 0.810 349 A HN 0.815 nan 8.150 nan 0.000 0.448 350 M N -0.921 118.567 119.600 -0.187 0.000 2.279 350 M HA -0.005 4.475 4.480 0.000 0.000 0.264 350 M C 2.034 178.244 176.300 -0.149 0.000 1.062 350 M CA 1.280 56.526 55.300 -0.089 0.000 1.099 350 M CB -0.644 31.951 32.600 -0.010 0.000 1.394 350 M HN 0.366 nan 8.290 nan 0.000 0.426 351 M N -0.459 119.004 119.600 -0.227 0.000 2.476 351 M HA -0.136 4.344 4.480 0.000 0.000 0.262 351 M C 1.019 177.214 176.300 -0.173 0.000 1.079 351 M CA 0.765 55.950 55.300 -0.192 0.000 1.104 351 M CB -0.432 32.043 32.600 -0.208 0.000 1.409 351 M HN 0.152 nan 8.290 nan 0.000 0.467 352 D N 1.085 121.380 120.400 -0.174 0.000 2.218 352 D HA -0.102 4.538 4.640 0.000 0.000 0.204 352 D C 1.906 177.765 176.300 -0.735 0.000 0.976 352 D CA 1.292 55.165 54.000 -0.212 0.000 0.853 352 D CB -0.022 40.797 40.800 0.032 0.000 0.939 352 D HN 0.363 nan 8.370 nan 0.000 0.481 353 A N 0.235 122.412 122.820 -1.072 0.000 2.121 353 A HA 0.187 4.507 4.320 0.000 0.000 0.218 353 A C 1.837 179.065 177.584 -0.594 0.000 1.154 353 A CA 1.350 52.581 52.037 -1.343 0.000 0.679 353 A CB -0.503 18.017 19.000 -0.800 0.000 0.795 353 A HN 0.275 nan 8.150 nan 0.000 0.458 354 G N -2.138 106.438 108.800 -0.374 0.000 2.221 354 G HA2 0.148 4.108 3.960 0.000 0.000 0.265 354 G HA3 0.148 4.108 3.960 0.000 0.000 0.265 354 G C 0.147 174.938 174.900 -0.181 0.000 1.041 354 G CA 0.578 45.548 45.100 -0.215 0.000 0.807 354 G HN 1.776 nan 8.290 nan 0.000 0.502 355 A N -0.685 122.018 122.820 -0.195 0.000 2.449 355 A HA 0.850 5.170 4.320 0.000 0.000 0.302 355 A C -0.230 177.267 177.584 -0.144 0.000 1.048 355 A CA -0.090 51.845 52.037 -0.169 0.000 0.708 355 A CB 1.539 20.417 19.000 -0.204 0.000 1.274 355 A HN 0.768 nan 8.150 nan 0.000 0.410 356 K N 2.521 122.837 120.400 -0.141 0.000 2.244 356 K HA 0.719 5.039 4.320 0.000 0.000 0.260 356 K C -1.563 174.956 176.600 -0.134 0.000 0.951 356 K CA -0.474 55.733 56.287 -0.133 0.000 0.826 356 K CB 0.871 33.277 32.500 -0.158 0.000 1.108 356 K HN 0.669 nan 8.250 nan 0.000 0.433 357 L N 3.831 124.994 121.223 -0.100 0.000 2.307 357 L HA 0.498 4.838 4.340 0.000 0.000 0.284 357 L C 0.041 176.822 176.870 -0.148 0.000 1.023 357 L CA -0.708 54.074 54.840 -0.097 0.000 0.810 357 L CB 1.829 43.857 42.059 -0.052 0.000 1.231 357 L HN 0.889 nan 8.230 nan 0.000 0.423 358 T N -2.257 112.195 114.554 -0.170 0.000 2.838 358 T HA 0.462 4.812 4.350 0.000 0.000 0.292 358 T C -0.108 174.407 174.700 -0.308 0.000 1.113 358 T CA -0.492 61.514 62.100 -0.157 0.000 1.008 358 T CB 1.307 70.182 68.868 0.011 0.000 1.259 358 T HN 0.343 nan 8.240 nan 0.000 0.520 359 Y N -0.314 120.115 120.300 0.216 0.000 2.481 359 Y HA 0.522 5.072 4.550 0.000 0.000 0.247 359 Y C 0.463 176.471 175.900 0.179 0.000 1.151 359 Y CA -0.694 57.550 58.100 0.240 0.000 1.238 359 Y CB 0.389 39.083 38.460 0.389 0.000 1.179 359 Y HN 0.419 nan 8.280 nan 0.000 0.524 360 I N 1.314 121.930 120.570 0.076 0.000 2.509 360 I HA 0.282 4.452 4.170 0.000 0.000 0.293 360 I C -0.483 175.486 176.117 -0.245 0.000 1.020 360 I CA -1.229 59.842 61.300 -0.381 0.000 1.088 360 I CB 1.594 39.082 38.000 -0.854 0.000 1.267 360 I HN 0.049 nan 8.210 nan 0.000 0.430 361 N N 4.668 122.990 118.700 -0.629 0.000 2.476 361 N HA 0.312 5.053 4.740 0.000 0.000 0.287 361 N C 0.681 175.654 175.510 -0.895 0.000 1.262 361 N CA -0.375 52.084 53.050 -0.985 0.000 0.980 361 N CB 0.915 38.589 38.487 -1.354 0.000 1.163 361 N HN 0.651 nan 8.380 nan 0.000 0.592 362 A N -0.593 121.448 122.820 -1.300 0.000 2.119 362 A HA 0.001 4.321 4.320 0.000 0.000 0.217 362 A C 1.609 178.931 177.584 -0.438 0.000 1.153 362 A CA 0.961 52.390 52.037 -1.013 0.000 0.692 362 A CB -0.746 17.733 19.000 -0.869 0.000 0.799 362 A HN 0.652 nan 8.150 nan 0.000 0.458 363 S N -1.412 114.067 115.700 -0.368 0.000 2.575 363 S HA 0.366 4.836 4.470 0.000 0.000 0.215 363 S C 1.325 175.839 174.600 -0.144 0.000 0.966 363 S CA 0.664 58.741 58.200 -0.204 0.000 0.911 363 S CB 0.077 63.174 63.200 -0.172 0.000 0.780 363 S HN 1.513 nan 8.310 nan 0.000 0.514 364 G N 1.885 110.570 108.800 -0.192 0.000 2.141 364 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 364 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 364 G C -0.052 174.775 174.900 -0.121 0.000 0.982 364 G CA -0.083 44.927 45.100 -0.150 0.000 0.662 364 G HN 0.649 nan 8.290 nan 0.000 0.527 365 H N -0.158 118.781 119.070 -0.219 0.000 2.690 365 H HA 0.432 4.988 4.556 0.000 0.000 0.314 365 H C -0.294 174.947 175.328 -0.144 0.000 1.069 365 H CA -0.291 55.688 56.048 -0.115 0.000 1.436 365 H CB 0.333 30.044 29.762 -0.085 0.000 1.462 365 H HN 0.201 nan 8.280 nan 0.000 0.511 366 Y N 4.753 124.744 120.300 -0.514 0.000 2.309 366 Y HA -0.017 4.533 4.550 0.000 0.000 0.327 366 Y C 1.686 177.244 175.900 -0.570 0.000 1.172 366 Y CA -0.024 57.797 58.100 -0.466 0.000 1.280 366 Y CB 0.875 38.963 38.460 -0.620 0.000 1.234 366 Y HN 0.648 nan 8.280 nan 0.000 0.512 367 I N 1.020 121.605 120.570 0.024 0.000 2.493 367 I HA -0.033 4.137 4.170 0.000 0.000 0.254 367 I C 0.984 177.227 176.117 0.209 0.000 1.160 367 I CA 1.521 62.898 61.300 0.128 0.000 1.445 367 I CB -0.156 37.839 38.000 -0.008 0.000 1.086 367 I HN 0.794 nan 8.210 nan 0.000 0.433 368 G N -0.811 108.086 108.800 0.161 0.000 2.428 368 G HA2 0.297 4.257 3.960 0.000 0.000 0.305 368 G HA3 0.297 4.257 3.960 0.000 0.000 0.305 368 G C -3.039 171.908 174.900 0.079 0.000 1.260 368 G CA -0.723 44.461 45.100 0.140 0.000 0.853 368 G HN -0.191 nan 8.290 nan 0.000 0.480 369 P HA 0.372 nan 4.420 nan 0.000 0.270 369 P C -0.014 177.315 177.300 0.049 0.000 1.223 369 P CA -0.558 62.480 63.100 -0.103 0.000 0.785 369 P CB 0.580 32.135 31.700 -0.241 0.000 0.923 370 L N 2.270 123.580 121.223 0.145 0.000 2.540 370 L HA 0.051 4.391 4.340 0.000 0.000 0.276 370 L C 0.677 177.661 176.870 0.191 0.000 1.212 370 L CA 0.741 55.538 54.840 -0.072 0.000 0.893 370 L CB -0.587 41.420 42.059 -0.087 0.000 1.138 370 L HN 0.339 nan 8.230 nan 0.000 0.491 371 F N 2.710 122.604 119.950 -0.093 0.000 2.480 371 F HA 0.350 4.877 4.527 0.000 0.000 0.280 371 F C 0.541 176.257 175.800 -0.140 0.000 1.002 371 F CA 0.190 58.222 58.000 0.052 0.000 1.325 371 F CB 0.431 39.489 39.000 0.098 0.000 1.134 371 F HN 0.598 nan 8.300 nan 0.000 0.646 372 E N 1.152 121.226 120.200 -0.210 0.000 2.294 372 E HA 0.214 4.564 4.350 0.000 0.000 0.272 372 E C -1.396 175.066 176.600 -0.231 0.000 0.896 372 E CA -0.727 55.511 56.400 -0.272 0.000 0.802 372 E CB 1.363 30.954 29.700 -0.182 0.000 1.267 372 E HN -0.017 nan 8.360 nan 0.000 0.406 373 K N 2.515 122.797 120.400 -0.197 0.000 2.326 373 K HA 0.076 4.396 4.320 0.000 0.000 0.275 373 K C -0.762 175.784 176.600 -0.090 0.000 1.018 373 K CA -0.162 56.038 56.287 -0.145 0.000 0.962 373 K CB 0.758 33.195 32.500 -0.106 0.000 0.953 373 K HN 0.325 nan 8.250 nan 0.000 0.475 374 D N 3.657 124.024 120.400 -0.056 0.000 2.454 374 D HA 0.166 4.806 4.640 0.000 0.000 0.225 374 D C 0.549 176.849 176.300 -0.000 0.000 1.081 374 D CA -0.112 53.880 54.000 -0.014 0.000 0.864 374 D CB 1.308 42.115 40.800 0.012 0.000 1.040 374 D HN 0.653 nan 8.370 nan 0.000 0.517 375 K N 2.707 123.107 120.400 -0.000 0.000 2.097 375 K HA -0.054 4.266 4.320 0.000 0.000 0.206 375 K C 1.913 178.524 176.600 0.018 0.000 1.049 375 K CA 1.543 57.834 56.287 0.006 0.000 0.933 375 K CB -0.725 nan 32.500 nan 0.000 0.717 375 K HN 0.532 nan 8.250 nan 0.000 0.442 376 A N 0.466 123.301 122.820 0.025 0.000 1.933 376 A HA -0.013 4.307 4.320 0.000 0.000 0.218 376 A C 1.047 178.653 177.584 0.036 0.000 1.175 376 A CA 1.653 53.709 52.037 0.032 0.000 0.628 376 A CB 0.020 19.042 19.000 0.038 0.000 0.814 376 A HN 0.560 nan 8.150 nan 0.000 0.444 377 D N -2.221 118.204 120.400 0.041 0.000 2.323 377 D HA 0.366 5.006 4.640 0.000 0.000 0.242 377 D C 0.323 176.659 176.300 0.060 0.000 1.347 377 D CA -0.105 53.926 54.000 0.051 0.000 0.988 377 D CB 0.863 41.697 40.800 0.057 0.000 1.314 377 D HN -0.072 nan 8.370 nan 0.000 0.564 378 S N 0.922 116.655 115.700 0.055 0.000 2.419 378 S HA -0.148 4.322 4.470 0.000 0.000 0.235 378 S C 1.968 176.634 174.600 0.110 0.000 1.019 378 S CA 1.720 59.956 58.200 0.061 0.000 0.982 378 S CB -0.129 63.100 63.200 0.048 0.000 0.789 378 S HN 0.764 nan 8.310 nan 0.000 0.490 379 T N -0.531 114.097 114.554 0.124 0.000 3.051 379 T HA -0.040 4.311 4.350 0.000 0.000 0.269 379 T C 0.458 175.293 174.700 0.224 0.000 1.127 379 T CA 1.017 63.225 62.100 0.181 0.000 1.107 379 T CB -0.204 68.750 68.868 0.144 0.000 0.898 379 T HN 0.139 nan 8.240 nan 0.000 0.517 380 D N 1.210 121.714 120.400 0.174 0.000 2.463 380 D HA 0.229 4.869 4.640 0.000 0.000 0.224 380 D C -0.127 176.251 176.300 0.131 0.000 1.174 380 D CA -0.386 53.725 54.000 0.185 0.000 0.829 380 D CB -0.273 40.606 40.800 0.132 0.000 0.993 380 D HN 0.295 nan 8.370 nan 0.000 0.497 381 N N 0.751 119.512 118.700 0.102 0.000 2.395 381 N HA 0.039 4.779 4.740 0.000 0.000 0.246 381 N C 0.300 175.640 175.510 -0.284 0.000 1.246 381 N CA 0.392 53.379 53.050 -0.105 0.000 0.879 381 N CB 0.981 39.350 38.487 -0.197 0.000 1.098 381 N HN 0.156 nan 8.380 nan 0.000 0.444 382 I N 1.840 122.072 120.570 -0.563 0.000 2.428 382 I HA 0.256 4.426 4.170 0.000 0.000 0.296 382 I C -0.521 175.047 176.117 -0.914 0.000 0.985 382 I CA -0.557 60.133 61.300 -1.017 0.000 1.260 382 I CB 0.621 38.209 38.000 -0.688 0.000 1.389 382 I HN 0.320 nan 8.210 nan 0.000 0.484 383 Y N 4.250 124.177 120.300 -0.622 0.000 2.499 383 Y HA 0.449 4.999 4.550 0.000 0.000 0.347 383 Y C -0.202 175.774 175.900 0.127 0.000 0.987 383 Y CA -0.813 57.250 58.100 -0.063 0.000 1.044 383 Y CB 1.566 40.063 38.460 0.062 0.000 1.245 383 Y HN 0.437 nan 8.280 nan 0.000 0.461 384 Y N -0.536 120.001 120.300 0.396 0.000 2.618 384 Y HA 0.745 5.295 4.550 0.000 0.000 0.326 384 Y C -1.523 174.701 175.900 0.539 0.000 1.168 384 Y CA -2.161 56.218 58.100 0.464 0.000 1.269 384 Y CB 1.252 40.105 38.460 0.656 0.000 1.388 384 Y HN 0.531 nan 8.280 nan 0.000 0.528 385 Y N 1.711 122.385 120.300 0.623 0.000 2.347 385 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 385 Y C -2.724 173.322 175.900 0.243 0.000 1.152 385 Y CA -2.853 55.457 58.100 0.350 0.000 1.321 385 Y CB 1.547 40.174 38.460 0.278 0.000 1.137 385 Y HN 0.373 nan 8.280 nan 0.000 0.486 386 P HA -0.148 nan 4.420 nan 0.000 0.218 386 P C 1.321 178.048 177.300 -0.956 0.000 1.149 386 P CA 1.534 64.249 63.100 -0.642 0.000 0.817 386 P CB 0.349 31.861 31.700 -0.313 0.000 0.785 387 K N -0.080 119.410 120.400 -1.517 0.000 2.280 387 K HA -0.073 4.247 4.320 0.000 0.000 0.202 387 K C 2.091 178.100 176.600 -0.985 0.000 1.047 387 K CA 1.306 56.453 56.287 -1.899 0.000 0.942 387 K CB -0.904 30.655 32.500 -1.570 0.000 0.739 387 K HN 0.061 nan 8.250 nan 0.000 0.457 388 G N 1.475 109.890 108.800 -0.641 0.000 2.450 388 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 388 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 388 G C 1.411 175.959 174.900 -0.587 0.000 1.130 388 G CA 0.776 45.811 45.100 -0.109 0.000 0.760 388 G HN 0.394 nan 8.290 nan 0.000 0.557 389 I N -1.085 119.032 120.570 -0.756 0.000 2.252 389 I HA -0.115 4.055 4.170 0.000 0.000 0.245 389 I C 2.395 178.315 176.117 -0.328 0.000 1.102 389 I CA 1.102 61.976 61.300 -0.710 0.000 1.385 389 I CB -0.068 37.742 38.000 -0.317 0.000 1.064 389 I HN 0.284 nan 8.210 nan 0.000 0.414 390 Y N 1.265 121.343 120.300 -0.371 0.000 2.097 390 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 390 Y C 2.710 178.407 175.900 -0.339 0.000 1.152 390 Y CA 2.078 60.031 58.100 -0.244 0.000 1.136 390 Y CB -0.663 37.696 38.460 -0.168 0.000 0.975 390 Y HN 0.142 nan 8.280 nan 0.000 0.498 391 S N -0.633 114.903 115.700 -0.274 0.000 2.370 391 S HA -0.195 4.275 4.470 0.000 0.000 0.226 391 S C 2.175 176.270 174.600 -0.842 0.000 1.033 391 S CA 1.431 59.192 58.200 -0.732 0.000 1.011 391 S CB -0.765 61.589 63.200 -1.411 0.000 0.852 391 S HN 0.334 nan 8.310 nan 0.000 0.457 392 V N 2.207 121.810 119.914 -0.520 0.000 2.295 392 V HA -0.179 3.941 4.120 0.000 0.000 0.246 392 V C 2.395 178.565 176.094 0.127 0.000 1.049 392 V CA 1.471 63.739 62.300 -0.054 0.000 1.024 392 V CB -0.537 31.305 31.823 0.031 0.000 0.648 392 V HN 0.447 nan 8.190 nan 0.000 0.447 393 M N -0.220 119.349 119.600 -0.053 0.000 2.132 393 M HA -0.148 4.332 4.480 0.000 0.000 0.263 393 M C 2.077 178.388 176.300 0.018 0.000 1.065 393 M CA 1.997 57.294 55.300 -0.006 0.000 1.122 393 M CB -1.477 31.068 32.600 -0.091 0.000 1.365 393 M HN 0.483 nan 8.290 nan 0.000 0.411 394 D N -0.414 119.911 120.400 -0.126 0.000 2.117 394 D HA -0.235 4.405 4.640 0.000 0.000 0.197 394 D C 2.002 178.326 176.300 0.041 0.000 0.987 394 D CA 1.301 55.238 54.000 -0.104 0.000 0.829 394 D CB -0.198 40.481 40.800 -0.203 0.000 0.961 394 D HN 0.315 nan 8.370 nan 0.000 0.460 395 Y N -0.262 120.010 120.300 -0.046 0.000 2.128 395 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 395 Y C 1.903 177.850 175.900 0.079 0.000 1.154 395 Y CA 1.651 59.780 58.100 0.048 0.000 1.149 395 Y CB -0.656 37.919 38.460 0.190 0.000 0.976 395 Y HN 0.000 nan 8.280 nan 0.000 0.505 396 F N 0.622 120.666 119.950 0.158 0.000 2.126 396 F HA -0.206 4.321 4.527 0.000 0.000 0.299 396 F C 2.581 178.407 175.800 0.044 0.000 1.096 396 F CA 2.143 60.242 58.000 0.166 0.000 1.255 396 F CB -0.631 38.509 39.000 0.233 0.000 0.997 396 F HN -0.008 nan 8.300 nan 0.000 0.479 397 K N 0.193 120.698 120.400 0.174 0.000 2.032 397 K HA -0.211 4.109 4.320 0.000 0.000 0.209 397 K C 1.889 178.466 176.600 -0.037 0.000 1.048 397 K CA 1.898 58.232 56.287 0.077 0.000 0.927 397 K CB -0.133 32.395 32.500 0.046 0.000 0.712 397 K HN 0.142 nan 8.250 nan 0.000 0.441 398 N N 0.657 119.291 118.700 -0.111 0.000 2.171 398 N HA -0.126 4.614 4.740 0.000 0.000 0.184 398 N C 1.638 176.922 175.510 -0.376 0.000 1.021 398 N CA 1.183 54.119 53.050 -0.190 0.000 0.854 398 N CB -0.105 38.300 38.487 -0.136 0.000 0.994 398 N HN 0.153 nan 8.380 nan 0.000 0.426 399 K N -0.374 119.645 120.400 -0.634 0.000 2.211 399 K HA 0.070 4.390 4.320 0.000 0.000 0.201 399 K C -0.029 175.963 176.600 -1.015 0.000 1.052 399 K CA 0.816 56.516 56.287 -0.977 0.000 0.973 399 K CB 0.108 31.616 32.500 -1.654 0.000 0.766 399 K HN 0.084 nan 8.250 nan 0.000 0.466 400 Y N -0.212 119.856 120.300 -0.388 0.000 2.699 400 Y HA 0.241 4.791 4.550 0.000 0.000 0.282 400 Y C -1.076 174.878 175.900 0.090 0.000 1.058 400 Y CA -1.266 56.738 58.100 -0.161 0.000 1.194 400 Y CB -0.288 38.117 38.460 -0.092 0.000 1.193 400 Y HN 0.024 nan 8.280 nan 0.000 0.562 401 Y N -1.026 119.360 120.300 0.143 0.000 3.568 401 Y HA -0.327 4.223 4.550 0.000 0.000 0.220 401 Y C 0.735 176.735 175.900 0.166 0.000 1.319 401 Y CA 0.251 58.438 58.100 0.145 0.000 1.629 401 Y CB -2.263 36.298 38.460 0.169 0.000 1.515 401 Y HN 0.488 nan 8.280 nan 0.000 0.613 402 N N -0.857 117.971 118.700 0.213 0.000 2.667 402 N HA -0.133 4.607 4.740 0.000 0.000 0.263 402 N C -2.437 173.215 175.510 0.237 0.000 1.038 402 N CA 0.771 53.933 53.050 0.186 0.000 0.749 402 N CB 0.168 38.741 38.487 0.144 0.000 0.892 402 N HN 0.463 nan 8.380 nan 0.000 0.546 403 P HA 0.170 nan 4.420 nan 0.000 0.274 403 P C -0.017 177.433 177.300 0.250 0.000 1.237 403 P CA -0.726 62.580 63.100 0.344 0.000 0.793 403 P CB 0.716 32.647 31.700 0.386 0.000 0.977 404 L N 2.479 123.867 121.223 0.275 0.000 2.410 404 L HA 0.307 4.647 4.340 0.000 0.000 0.273 404 L C -0.430 176.569 176.870 0.216 0.000 1.144 404 L CA 0.192 55.153 54.840 0.202 0.000 0.863 404 L CB -0.664 41.550 42.059 0.258 0.000 1.140 404 L HN 0.223 nan 8.230 nan 0.000 0.463 405 I N 5.434 126.012 120.570 0.013 0.000 2.545 405 I HA 0.340 4.510 4.170 0.000 0.000 0.292 405 I C -1.280 174.664 176.117 -0.288 0.000 1.040 405 I CA -0.593 60.707 61.300 -0.001 0.000 1.068 405 I CB 1.747 39.732 38.000 -0.025 0.000 1.251 405 I HN 0.478 nan 8.210 nan 0.000 0.424 406 Y N 4.384 124.704 120.300 0.033 0.000 2.376 406 Y HA 0.408 4.958 4.550 0.000 0.000 0.340 406 Y C -0.087 175.749 175.900 -0.107 0.000 0.965 406 Y CA -0.961 57.056 58.100 -0.137 0.000 1.078 406 Y CB 1.941 40.241 38.460 -0.267 0.000 1.193 406 Y HN 0.115 nan 8.280 nan 0.000 0.452 407 V N 3.412 123.320 119.914 -0.009 0.000 2.397 407 V HA 0.017 4.138 4.120 0.000 0.000 0.262 407 V C 0.739 176.747 176.094 -0.144 0.000 1.047 407 V CA 0.511 62.796 62.300 -0.025 0.000 1.003 407 V CB 0.073 31.957 31.823 0.100 0.000 1.037 407 V HN 1.051 nan 8.190 nan 0.000 0.480 408 T N 1.192 115.677 114.554 -0.114 0.000 3.060 408 T HA 0.300 4.650 4.350 0.000 0.000 0.249 408 T C 0.336 174.971 174.700 -0.108 0.000 1.079 408 T CA -0.015 62.006 62.100 -0.132 0.000 1.013 408 T CB 0.236 69.077 68.868 -0.044 0.000 0.975 408 T HN 0.674 nan 8.240 nan 0.000 0.518 409 E N 0.765 120.873 120.200 -0.152 0.000 2.363 409 E HA 0.448 4.798 4.350 0.000 0.000 0.281 409 E C -1.529 174.856 176.600 -0.359 0.000 0.953 409 E CA -0.811 55.504 56.400 -0.143 0.000 0.778 409 E CB 1.889 31.539 29.700 -0.083 0.000 1.220 409 E HN 0.200 nan 8.360 nan 0.000 0.431 410 N N 1.430 119.935 118.700 -0.324 0.000 2.666 410 N HA 0.489 5.229 4.740 0.000 0.000 0.260 410 N C -1.360 174.178 175.510 0.047 0.000 1.077 410 N CA -0.144 52.719 53.050 -0.312 0.000 1.026 410 N CB 1.964 40.422 38.487 -0.048 0.000 1.653 410 N HN 0.664 nan 8.380 nan 0.000 0.533 411 G N 1.825 110.754 108.800 0.215 0.000 2.340 411 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 411 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 411 G C -2.065 172.890 174.900 0.092 0.000 1.291 411 G CA -0.565 44.715 45.100 0.299 0.000 0.841 411 G HN 0.564 nan 8.290 nan 0.000 0.500 412 I N 0.116 120.667 120.570 -0.031 0.000 2.841 412 I HA 0.623 4.793 4.170 0.000 0.000 0.298 412 I C -0.049 175.633 176.117 -0.724 0.000 1.304 412 I CA -0.736 60.235 61.300 -0.548 0.000 1.019 412 I CB 2.279 39.736 38.000 -0.904 0.000 1.282 412 I HN 0.912 nan 8.210 nan 0.000 0.432 413 S N 3.250 118.191 115.700 -1.264 0.000 2.687 413 S HA 0.819 5.289 4.470 0.000 0.000 0.283 413 S C -0.337 173.880 174.600 -0.639 0.000 1.170 413 S CA -0.238 57.201 58.200 -1.268 0.000 1.008 413 S CB 1.685 64.016 63.200 -1.449 0.000 1.026 413 S HN 0.724 nan 8.310 nan 0.000 0.541 414 T N -1.554 112.745 114.554 -0.425 0.000 2.908 414 T HA 0.695 5.045 4.350 0.000 0.000 0.290 414 T C -3.329 171.269 174.700 -0.169 0.000 1.034 414 T CA -2.349 59.613 62.100 -0.229 0.000 1.010 414 T CB 1.094 69.884 68.868 -0.131 0.000 1.068 414 T HN 0.404 nan 8.240 nan 0.000 0.481 415 P HA 0.243 nan 4.420 nan 0.000 0.271 415 P C 1.155 178.456 177.300 0.002 0.000 1.216 415 P CA -0.186 62.878 63.100 -0.061 0.000 0.776 415 P CB 0.333 32.007 31.700 -0.044 0.000 0.881 416 G N 1.522 110.341 108.800 0.032 0.000 2.509 416 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 416 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 416 G C 1.281 176.238 174.900 0.094 0.000 1.124 416 G CA 0.939 46.100 45.100 0.102 0.000 0.776 416 G HN 0.564 nan 8.290 nan 0.000 0.547 417 D N 0.666 121.099 120.400 0.055 0.000 2.264 417 D HA 0.070 4.711 4.640 0.000 0.000 0.208 417 D C 1.211 177.538 176.300 0.046 0.000 0.966 417 D CA 0.708 54.736 54.000 0.046 0.000 0.864 417 D CB -0.334 40.481 40.800 0.026 0.000 0.933 417 D HN 0.546 nan 8.370 nan 0.000 0.499 418 E N 0.778 121.005 120.200 0.045 0.000 2.415 418 E HA 0.290 4.640 4.350 0.000 0.000 0.262 418 E C 0.321 176.955 176.600 0.056 0.000 1.038 418 E CA -0.211 56.211 56.400 0.038 0.000 0.921 418 E CB 0.640 30.356 29.700 0.026 0.000 0.950 418 E HN 0.680 nan 8.360 nan 0.000 0.438 419 N N 1.194 119.912 118.700 0.031 0.000 2.379 419 N HA -0.000 4.740 4.740 0.000 0.000 0.260 419 N C 0.699 176.197 175.510 -0.020 0.000 1.254 419 N CA -0.341 52.722 53.050 0.021 0.000 0.958 419 N CB 0.578 39.065 38.487 -0.001 0.000 1.208 419 N HN 0.410 nan 8.380 nan 0.000 0.532 420 R N -0.331 120.124 120.500 -0.076 0.000 2.091 420 R HA -0.138 4.202 4.340 0.000 0.000 0.238 420 R C 0.893 177.000 176.300 -0.323 0.000 1.136 420 R CA 1.521 57.440 56.100 -0.302 0.000 0.959 420 R CB -0.319 29.775 30.300 -0.343 0.000 0.856 420 R HN 0.584 nan 8.270 nan 0.000 0.437 421 N N 0.663 119.252 118.700 -0.185 0.000 2.120 421 N HA -0.171 4.569 4.740 0.000 0.000 0.188 421 N C 1.736 177.177 175.510 -0.116 0.000 1.024 421 N CA 1.471 54.433 53.050 -0.147 0.000 0.852 421 N CB -0.232 38.205 38.487 -0.085 0.000 1.003 421 N HN 0.387 nan 8.380 nan 0.000 0.424 422 Q N -0.015 119.740 119.800 -0.076 0.000 2.050 422 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 422 Q C 2.047 178.012 176.000 -0.059 0.000 0.980 422 Q CA 1.480 57.258 55.803 -0.040 0.000 0.840 422 Q CB -0.086 28.643 28.738 -0.014 0.000 0.898 422 Q HN 0.278 nan 8.270 nan 0.000 0.424 423 S N 0.346 116.007 115.700 -0.066 0.000 2.382 423 S HA -0.102 4.368 4.470 0.000 0.000 0.228 423 S C 1.872 176.421 174.600 -0.085 0.000 1.027 423 S CA 1.012 59.195 58.200 -0.027 0.000 0.991 423 S CB -0.056 63.208 63.200 0.107 0.000 0.823 423 S HN 0.320 nan 8.310 nan 0.000 0.469 424 M N 0.741 120.226 119.600 -0.191 0.000 2.254 424 M HA 0.101 4.581 4.480 0.000 0.000 0.265 424 M C 0.756 176.938 176.300 -0.197 0.000 1.066 424 M CA 0.962 56.147 55.300 -0.193 0.000 1.123 424 M CB -1.013 31.442 32.600 -0.243 0.000 1.388 424 M HN 0.235 nan 8.290 nan 0.000 0.425 425 L N 2.787 123.889 121.223 -0.201 0.000 2.672 425 L HA 0.002 4.342 4.340 0.000 0.000 0.238 425 L C 0.148 176.799 176.870 -0.366 0.000 1.392 425 L CA -0.436 54.207 54.840 -0.328 0.000 1.238 425 L CB -0.839 41.156 42.059 -0.106 0.000 1.548 425 L HN 0.209 nan 8.230 nan 0.000 0.423 426 D N -1.528 118.668 120.400 -0.341 0.000 2.994 426 D HA -0.072 4.568 4.640 0.000 0.000 0.240 426 D C 0.877 177.082 176.300 -0.158 0.000 1.195 426 D CA -0.421 53.474 54.000 -0.174 0.000 0.957 426 D CB 0.070 40.807 40.800 -0.104 0.000 1.105 426 D HN 0.264 nan 8.370 nan 0.000 0.477 427 Y N 0.732 121.034 120.300 0.003 0.000 2.333 427 Y HA -0.200 4.351 4.550 0.000 0.000 0.290 427 Y C 2.813 178.718 175.900 0.008 0.000 1.144 427 Y CA 1.458 59.558 58.100 -0.000 0.000 1.228 427 Y CB -0.735 37.733 38.460 0.014 0.000 0.985 427 Y HN 0.292 nan 8.280 nan 0.000 0.542 428 T N -1.382 113.272 114.554 0.167 0.000 2.803 428 T HA -0.271 4.079 4.350 0.000 0.000 0.269 428 T C 1.930 176.682 174.700 0.087 0.000 1.052 428 T CA 1.550 63.738 62.100 0.145 0.000 1.136 428 T CB -0.305 68.629 68.868 0.110 0.000 0.864 428 T HN 0.372 nan 8.240 nan 0.000 0.467 429 R N 0.711 121.218 120.500 0.012 0.000 2.075 429 R HA 0.169 4.509 4.340 0.000 0.000 0.226 429 R C 2.487 178.756 176.300 -0.052 0.000 1.114 429 R CA 0.856 56.945 56.100 -0.018 0.000 0.972 429 R CB -0.397 29.879 30.300 -0.039 0.000 0.869 429 R HN 0.464 nan 8.270 nan 0.000 0.437 430 I N 1.371 121.864 120.570 -0.128 0.000 2.151 430 I HA -0.326 3.844 4.170 0.000 0.000 0.243 430 I C 1.640 177.501 176.117 -0.426 0.000 1.080 430 I CA 1.514 62.560 61.300 -0.424 0.000 1.339 430 I CB -0.421 37.337 38.000 -0.403 0.000 1.039 430 I HN 0.212 nan 8.210 nan 0.000 0.409 431 D N -0.016 120.294 120.400 -0.149 0.000 2.104 431 D HA -0.235 4.405 4.640 0.000 0.000 0.194 431 D C 1.943 178.088 176.300 -0.257 0.000 0.994 431 D CA 1.448 55.371 54.000 -0.127 0.000 0.830 431 D CB -0.440 40.470 40.800 0.184 0.000 0.959 431 D HN 0.378 nan 8.370 nan 0.000 0.452 432 Y N 1.216 121.396 120.300 -0.200 0.000 2.114 432 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 432 Y C 2.258 178.111 175.900 -0.078 0.000 1.143 432 Y CA 1.426 59.380 58.100 -0.244 0.000 1.135 432 Y CB -0.385 37.878 38.460 -0.328 0.000 0.980 432 Y HN -0.096 nan 8.280 nan 0.000 0.499 433 L N -0.255 120.999 121.223 0.050 0.000 2.017 433 L HA -0.257 4.083 4.340 0.000 0.000 0.208 433 L C 2.910 179.723 176.870 -0.095 0.000 1.073 433 L CA 1.464 56.332 54.840 0.046 0.000 0.745 433 L CB -1.110 40.998 42.059 0.082 0.000 0.894 433 L HN 0.581 nan 8.230 nan 0.000 0.432 434 c N -1.299 117.103 118.600 -0.331 0.000 2.440 434 c HA -0.084 4.486 4.570 0.000 0.000 0.278 434 c C 3.188 177.196 174.090 -0.136 0.000 1.295 434 c CA 0.361 56.567 56.329 -0.204 0.000 1.738 434 c CB -1.250 41.064 42.510 -0.326 0.000 1.987 434 c HN 0.622 nan 8.230 nan 0.000 0.492 435 S N 0.704 116.234 115.700 -0.283 0.000 2.383 435 S HA -0.201 4.270 4.470 0.000 0.000 0.227 435 S C 1.571 176.075 174.600 -0.161 0.000 1.026 435 S CA 1.713 59.729 58.200 -0.307 0.000 0.981 435 S CB -1.055 61.714 63.200 -0.718 0.000 0.818 435 S HN 0.783 nan 8.310 nan 0.000 0.472 436 H N 1.340 120.325 119.070 -0.142 0.000 2.363 436 H HA 0.280 4.836 4.556 0.000 0.000 0.301 436 H C 2.004 177.354 175.328 0.038 0.000 1.074 436 H CA 1.447 57.476 56.048 -0.033 0.000 1.354 436 H CB -0.330 29.357 29.762 -0.125 0.000 1.397 436 H HN 0.251 nan 8.280 nan 0.000 0.516 437 L N -0.786 120.477 121.223 0.065 0.000 2.141 437 L HA -0.202 4.138 4.340 0.000 0.000 0.209 437 L C 2.565 179.553 176.870 0.196 0.000 1.094 437 L CA 0.722 55.611 54.840 0.083 0.000 0.763 437 L CB -0.306 41.719 42.059 -0.057 0.000 0.908 437 L HN 0.452 nan 8.230 nan 0.000 0.437 438 c N -0.275 118.377 118.600 0.088 0.000 2.432 438 c HA -0.213 4.357 4.570 0.000 0.000 0.277 438 c C 2.708 176.749 174.090 -0.082 0.000 1.249 438 c CA 0.666 56.981 56.329 -0.024 0.000 1.725 438 c CB -0.823 41.603 42.510 -0.139 0.000 2.028 438 c HN 0.463 nan 8.230 nan 0.000 0.477 439 F N 0.245 120.188 119.950 -0.013 0.000 2.234 439 F HA -0.016 4.511 4.527 0.000 0.000 0.299 439 F C 2.029 177.872 175.800 0.073 0.000 1.087 439 F CA 1.338 59.348 58.000 0.016 0.000 1.340 439 F CB -0.711 38.252 39.000 -0.061 0.000 1.031 439 F HN 0.167 nan 8.300 nan 0.000 0.500 440 L N 0.584 121.951 121.223 0.240 0.000 2.017 440 L HA -0.229 4.111 4.340 0.000 0.000 0.208 440 L C 2.160 179.090 176.870 0.099 0.000 1.073 440 L CA 1.834 56.797 54.840 0.205 0.000 0.745 440 L CB -1.150 41.083 42.059 0.289 0.000 0.894 440 L HN 0.106 nan 8.230 nan 0.000 0.432 441 N N -0.086 118.579 118.700 -0.057 0.000 2.061 441 N HA -0.301 4.439 4.740 0.000 0.000 0.193 441 N C 1.991 177.375 175.510 -0.211 0.000 1.030 441 N CA 2.073 54.837 53.050 -0.477 0.000 0.856 441 N CB -0.256 37.762 38.487 -0.781 0.000 1.023 441 N HN 0.390 nan 8.380 nan 0.000 0.424 442 K N -0.329 120.029 120.400 -0.068 0.000 2.063 442 K HA -0.100 4.220 4.320 0.000 0.000 0.208 442 K C 1.858 178.529 176.600 0.118 0.000 1.048 442 K CA 1.266 57.580 56.287 0.044 0.000 0.928 442 K CB -0.403 32.152 32.500 0.091 0.000 0.713 442 K HN 0.142 nan 8.250 nan 0.000 0.442 443 V N 1.164 121.120 119.914 0.070 0.000 2.548 443 V HA -0.156 3.964 4.120 0.000 0.000 0.249 443 V C 2.010 178.010 176.094 -0.156 0.000 1.055 443 V CA 1.277 63.413 62.300 -0.274 0.000 1.065 443 V CB -0.164 31.320 31.823 -0.565 0.000 0.681 443 V HN 0.314 nan 8.190 nan 0.000 0.462 444 I N -0.283 120.241 120.570 -0.077 0.000 2.179 444 I HA -0.261 3.909 4.170 0.000 0.000 0.242 444 I C 2.530 178.616 176.117 -0.051 0.000 1.088 444 I CA 1.833 63.107 61.300 -0.043 0.000 1.357 444 I CB -0.377 37.614 38.000 -0.015 0.000 1.051 444 I HN 0.237 nan 8.210 nan 0.000 0.409 445 K N 0.337 120.696 120.400 -0.069 0.000 2.103 445 K HA -0.115 4.205 4.320 0.000 0.000 0.204 445 K C 1.961 178.550 176.600 -0.018 0.000 1.052 445 K CA 1.177 57.434 56.287 -0.049 0.000 0.945 445 K CB -0.004 32.454 32.500 -0.070 0.000 0.722 445 K HN 0.382 nan 8.250 nan 0.000 0.443 446 E N 0.155 120.356 120.200 0.003 0.000 2.140 446 E HA -0.029 4.321 4.350 0.000 0.000 0.191 446 E C 1.429 178.037 176.600 0.012 0.000 0.973 446 E CA 0.641 57.064 56.400 0.039 0.000 0.829 446 E CB 0.383 30.165 29.700 0.137 0.000 0.781 446 E HN 0.037 nan 8.360 nan 0.000 0.466 447 K N 0.353 120.726 120.400 -0.045 0.000 2.373 447 K HA 0.033 4.354 4.320 0.000 0.000 0.200 447 K C -0.149 176.427 176.600 -0.040 0.000 1.054 447 K CA 0.178 56.428 56.287 -0.062 0.000 1.065 447 K CB 0.705 33.112 32.500 -0.155 0.000 0.886 447 K HN -0.050 nan 8.250 nan 0.000 0.546 448 D N 1.408 121.790 120.400 -0.030 0.000 2.772 448 D HA -0.133 4.507 4.640 0.000 0.000 0.233 448 D C -0.326 175.976 176.300 0.004 0.000 1.143 448 D CA 0.553 54.549 54.000 -0.005 0.000 0.700 448 D CB -1.403 39.402 40.800 0.009 0.000 1.076 448 D HN 0.091 nan 8.370 nan 0.000 0.430 449 V N -1.472 118.433 119.914 -0.015 0.000 2.655 449 V HA 0.265 4.385 4.120 0.000 0.000 0.300 449 V C 1.067 177.182 176.094 0.033 0.000 1.044 449 V CA -0.467 61.836 62.300 0.006 0.000 1.095 449 V CB 1.473 33.281 31.823 -0.025 0.000 0.952 449 V HN 0.257 nan 8.190 nan 0.000 0.485 450 N N 4.008 122.736 118.700 0.047 0.000 3.245 450 N HA 0.190 4.930 4.740 0.000 0.000 0.296 450 N C -0.584 174.922 175.510 -0.008 0.000 1.254 450 N CA -0.075 52.998 53.050 0.040 0.000 1.190 450 N CB -0.340 38.182 38.487 0.059 0.000 1.460 450 N HN 0.689 nan 8.380 nan 0.000 0.538 451 V N 2.467 122.393 119.914 0.019 0.000 2.407 451 V HA 0.255 4.375 4.120 0.000 0.000 0.278 451 V C 1.062 177.118 176.094 -0.063 0.000 1.037 451 V CA -0.322 61.959 62.300 -0.032 0.000 0.900 451 V CB 1.630 33.535 31.823 0.136 0.000 0.983 451 V HN 0.371 nan 8.190 nan 0.000 0.459 452 K N 2.715 122.775 120.400 -0.568 0.000 2.438 452 K HA 0.457 4.777 4.320 0.000 0.000 0.206 452 K C 0.519 176.351 176.600 -1.280 0.000 1.081 452 K CA 0.207 56.055 56.287 -0.732 0.000 1.053 452 K CB 1.468 33.642 32.500 -0.544 0.000 0.908 452 K HN 0.875 nan 8.250 nan 0.000 0.556 453 G N 0.410 108.394 108.800 -1.360 0.000 2.506 453 G HA2 0.348 4.308 3.960 0.000 0.000 0.292 453 G HA3 0.348 4.308 3.960 0.000 0.000 0.292 453 G C -2.446 172.135 174.900 -0.532 0.000 1.425 453 G CA -0.580 43.747 45.100 -1.287 0.000 0.788 453 G HN 0.045 nan 8.290 nan 0.000 0.490 454 Y N 0.032 120.067 120.300 -0.442 0.000 2.401 454 Y HA 0.690 5.240 4.550 0.000 0.000 0.330 454 Y C -1.591 174.305 175.900 -0.006 0.000 1.071 454 Y CA -1.028 57.036 58.100 -0.060 0.000 1.049 454 Y CB 1.615 40.214 38.460 0.233 0.000 1.239 454 Y HN 0.497 nan 8.280 nan 0.000 0.437 455 L N 6.599 127.513 121.223 -0.515 0.000 2.377 455 L HA 0.775 5.115 4.340 0.000 0.000 0.270 455 L C -0.148 176.440 176.870 -0.470 0.000 0.991 455 L CA -1.108 53.529 54.840 -0.338 0.000 0.851 455 L CB 1.678 43.572 42.059 -0.277 0.000 1.218 455 L HN 0.819 nan 8.230 nan 0.000 0.420 456 A N 3.440 126.062 122.820 -0.329 0.000 2.425 456 A HA 0.207 4.527 4.320 0.000 0.000 0.249 456 A C -0.795 176.780 177.584 -0.015 0.000 1.084 456 A CA -0.297 51.609 52.037 -0.217 0.000 0.781 456 A CB 0.547 19.467 19.000 -0.134 0.000 1.019 456 A HN 0.835 nan 8.150 nan 0.000 0.490 457 W N 2.494 123.747 121.300 -0.079 0.000 2.331 457 W HA 0.544 5.204 4.660 0.000 0.000 0.306 457 W C -0.407 176.165 176.519 0.089 0.000 1.162 457 W CA -0.122 57.223 57.345 0.000 0.000 1.232 457 W CB 1.246 30.715 29.460 0.014 0.000 1.235 457 W HN 0.899 nan 8.180 nan 0.000 0.479 458 A N 5.662 128.267 122.820 -0.358 0.000 2.479 458 A HA 0.358 4.678 4.320 0.000 0.000 0.296 458 A C 0.261 177.645 177.584 -0.333 0.000 1.121 458 A CA -0.720 50.829 52.037 -0.813 0.000 0.743 458 A CB 1.663 19.848 19.000 -1.359 0.000 1.323 458 A HN 0.852 nan 8.150 nan 0.000 0.415 459 L N 0.642 121.707 121.223 -0.263 0.000 1.997 459 L HA 0.054 4.394 4.340 0.000 0.000 0.216 459 L C 0.973 177.787 176.870 -0.093 0.000 1.074 459 L CA 2.236 57.016 54.840 -0.099 0.000 0.763 459 L CB -0.075 41.964 42.059 -0.033 0.000 0.890 459 L HN 0.909 nan 8.230 nan 0.000 0.434 460 G N -1.792 106.936 108.800 -0.120 0.000 2.672 460 G HA2 0.317 4.277 3.960 0.000 0.000 0.292 460 G HA3 0.317 4.277 3.960 0.000 0.000 0.292 460 G C -1.783 173.093 174.900 -0.040 0.000 1.375 460 G CA -0.684 44.371 45.100 -0.075 0.000 0.890 460 G HN 0.005 nan 8.290 nan 0.000 0.476 461 D N 0.301 120.700 120.400 -0.002 0.000 2.472 461 D HA 0.285 4.925 4.640 0.000 0.000 0.237 461 D C 0.385 176.907 176.300 0.370 0.000 1.141 461 D CA 0.720 54.816 54.000 0.159 0.000 0.875 461 D CB 1.193 42.045 40.800 0.086 0.000 1.192 461 D HN 0.585 nan 8.370 nan 0.000 0.450 462 N N -0.511 118.450 118.700 0.436 0.000 3.243 462 N HA 0.173 4.913 4.740 0.000 0.000 0.280 462 N C -1.515 174.066 175.510 0.117 0.000 1.545 462 N CA -0.950 52.330 53.050 0.384 0.000 0.854 462 N CB 0.292 38.877 38.487 0.164 0.000 1.612 462 N HN 0.301 nan 8.380 nan 0.000 0.577 463 Y N 0.460 120.632 120.300 -0.214 0.000 2.496 463 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 463 Y C -0.124 175.477 175.900 -0.499 0.000 1.080 463 Y CA -0.118 57.525 58.100 -0.761 0.000 1.355 463 Y CB 0.537 38.595 38.460 -0.670 0.000 1.193 463 Y HN 0.690 nan 8.280 nan 0.000 0.523 464 E N 5.813 125.330 120.200 -1.138 0.000 2.174 464 E HA 0.268 4.618 4.350 0.000 0.000 0.282 464 E C -1.375 174.588 176.600 -1.063 0.000 0.992 464 E CA -0.630 55.297 56.400 -0.789 0.000 0.803 464 E CB 0.166 29.718 29.700 -0.248 0.000 1.090 464 E HN 0.481 nan 8.360 nan 0.000 0.396 465 F N 5.269 124.892 119.950 -0.545 0.000 2.604 465 F HA -0.064 4.463 4.527 0.000 0.000 0.393 465 F C 1.786 177.578 175.800 -0.013 0.000 1.043 465 F CA 1.545 59.388 58.000 -0.263 0.000 1.227 465 F CB -0.193 38.681 39.000 -0.210 0.000 1.016 465 F HN 0.854 nan 8.300 nan 0.000 0.556 466 N N 0.077 119.040 118.700 0.437 0.000 2.815 466 N HA -0.300 4.440 4.740 0.000 0.000 0.247 466 N C 0.409 176.024 175.510 0.176 0.000 1.030 466 N CA 1.288 54.579 53.050 0.402 0.000 0.881 466 N CB -0.709 38.050 38.487 0.453 0.000 1.134 466 N HN 0.518 nan 8.380 nan 0.000 0.582 467 K N 0.332 120.725 120.400 -0.012 0.000 2.402 467 K HA 0.243 4.563 4.320 0.000 0.000 0.203 467 K C 1.631 178.138 176.600 -0.154 0.000 1.077 467 K CA 0.780 57.031 56.287 -0.059 0.000 1.051 467 K CB 0.686 33.154 32.500 -0.053 0.000 0.907 467 K HN 0.512 nan 8.250 nan 0.000 0.554 468 G N 1.869 110.477 108.800 -0.320 0.000 2.583 468 G HA2 -0.338 3.623 3.960 0.000 0.000 0.292 468 G HA3 -0.338 3.623 3.960 0.000 0.000 0.292 468 G C 0.271 174.702 174.900 -0.781 0.000 1.203 468 G CA 0.318 45.209 45.100 -0.349 0.000 0.987 468 G HN 0.205 nan 8.290 nan 0.000 0.554 469 F N 2.056 121.922 119.950 -0.141 0.000 2.647 469 F HA 0.314 4.841 4.527 0.000 0.000 0.300 469 F C 2.524 178.286 175.800 -0.063 0.000 1.106 469 F CA 0.955 58.821 58.000 -0.223 0.000 1.313 469 F CB 0.485 39.144 39.000 -0.568 0.000 1.007 469 F HN 0.565 nan 8.300 nan 0.000 0.536 470 T N -2.117 112.448 114.554 0.019 0.000 3.085 470 T HA 0.099 4.449 4.350 0.000 0.000 0.263 470 T C 0.569 175.278 174.700 0.015 0.000 1.127 470 T CA 0.728 62.850 62.100 0.038 0.000 1.103 470 T CB -0.730 68.152 68.868 0.023 0.000 0.921 470 T HN 0.038 nan 8.240 nan 0.000 0.510 471 V N -2.003 117.909 119.914 -0.002 0.000 2.876 471 V HA 0.741 4.861 4.120 0.000 0.000 0.312 471 V C -1.002 175.104 176.094 0.019 0.000 1.085 471 V CA -1.727 60.542 62.300 -0.052 0.000 0.945 471 V CB 2.089 33.833 31.823 -0.132 0.000 1.017 471 V HN 0.137 nan 8.190 nan 0.000 0.428 472 R N 2.461 122.934 120.500 -0.045 0.000 2.437 472 R HA 0.593 4.933 4.340 0.000 0.000 0.310 472 R C -0.931 175.321 176.300 -0.080 0.000 0.955 472 R CA -0.396 55.734 56.100 0.049 0.000 0.851 472 R CB 1.894 32.239 30.300 0.075 0.000 1.161 472 R HN 0.841 nan 8.270 nan 0.000 0.446 473 F N 0.097 120.075 119.950 0.047 0.000 2.682 473 F HA 0.243 4.770 4.527 0.000 0.000 0.308 473 F C 1.528 177.309 175.800 -0.033 0.000 1.093 473 F CA -0.350 57.674 58.000 0.039 0.000 1.244 473 F CB 1.011 40.133 39.000 0.204 0.000 1.052 473 F HN 0.640 nan 8.300 nan 0.000 0.573 474 G N 0.248 109.109 108.800 0.102 0.000 2.491 474 G HA2 0.260 4.220 3.960 0.000 0.000 0.242 474 G HA3 0.260 4.220 3.960 0.000 0.000 0.242 474 G C 0.603 175.514 174.900 0.018 0.000 1.266 474 G CA -0.324 44.782 45.100 0.010 0.000 0.844 474 G HN 0.105 nan 8.290 nan 0.000 0.571 475 L N 1.080 122.306 121.223 0.004 0.000 2.395 475 L HA 0.130 4.470 4.340 0.000 0.000 0.218 475 L C 1.850 178.741 176.870 0.034 0.000 1.130 475 L CA 1.084 55.944 54.840 0.033 0.000 0.826 475 L CB -0.355 41.735 42.059 0.053 0.000 0.941 475 L HN 0.588 nan 8.230 nan 0.000 0.451 476 S N -2.368 113.338 115.700 0.011 0.000 2.513 476 S HA 0.480 4.950 4.470 0.000 0.000 0.299 476 S C -0.922 173.683 174.600 0.008 0.000 1.087 476 S CA -0.717 57.488 58.200 0.009 0.000 1.012 476 S CB 1.388 64.574 63.200 -0.023 0.000 1.044 476 S HN 0.061 nan 8.310 nan 0.000 0.485 477 Y N 2.545 122.776 120.300 -0.114 0.000 2.308 477 Y HA 0.668 5.218 4.550 0.000 0.000 0.329 477 Y C -0.711 175.043 175.900 -0.243 0.000 1.111 477 Y CA -0.850 57.156 58.100 -0.157 0.000 1.179 477 Y CB 0.696 39.069 38.460 -0.145 0.000 1.201 477 Y HN 0.684 nan 8.280 nan 0.000 0.483 478 I N 5.747 125.726 120.570 -0.985 0.000 2.406 478 I HA 0.177 4.347 4.170 0.000 0.000 0.290 478 I C -0.991 174.202 176.117 -1.540 0.000 0.999 478 I CA -0.959 59.715 61.300 -1.043 0.000 1.124 478 I CB 1.559 38.986 38.000 -0.955 0.000 1.289 478 I HN 0.568 nan 8.210 nan 0.000 0.441 479 D N 5.468 125.338 120.400 -0.883 0.000 2.316 479 D HA 0.085 4.726 4.640 0.000 0.000 0.245 479 D C 0.485 176.442 176.300 -0.572 0.000 1.171 479 D CA -0.118 53.528 54.000 -0.590 0.000 0.856 479 D CB 0.688 41.385 40.800 -0.173 0.000 1.090 479 D HN 0.379 nan 8.370 nan 0.000 0.476 480 W N 2.678 123.871 121.300 -0.178 0.000 2.611 480 W HA -0.039 4.621 4.660 0.000 0.000 0.251 480 W C 1.585 178.017 176.519 -0.146 0.000 1.265 480 W CA -0.407 56.813 57.345 -0.208 0.000 1.295 480 W CB 0.046 29.332 29.460 -0.289 0.000 1.129 480 W HN 0.377 nan 8.180 nan 0.000 0.630 481 N N 0.078 118.798 118.700 0.034 0.000 2.422 481 N HA -0.055 4.685 4.740 0.000 0.000 0.181 481 N C -0.027 175.480 175.510 -0.006 0.000 1.080 481 N CA 0.909 53.972 53.050 0.022 0.000 0.893 481 N CB -0.013 38.483 38.487 0.015 0.000 0.973 481 N HN 0.042 nan 8.380 nan 0.000 0.456 482 N N 0.157 118.826 118.700 -0.052 0.000 2.969 482 N HA -0.016 4.724 4.740 0.000 0.000 0.230 482 N C 0.224 175.648 175.510 -0.143 0.000 1.397 482 N CA -0.155 52.854 53.050 -0.069 0.000 0.762 482 N CB 0.416 38.862 38.487 -0.069 0.000 1.495 482 N HN -0.177 nan 8.380 nan 0.000 0.583 483 V N 0.400 120.247 119.914 -0.110 0.000 3.510 483 V HA 0.066 4.186 4.120 0.000 0.000 0.270 483 V C 1.627 177.535 176.094 -0.310 0.000 1.201 483 V CA 1.356 63.547 62.300 -0.181 0.000 1.166 483 V CB -0.872 30.960 31.823 0.017 0.000 0.825 483 V HN 0.426 nan 8.190 nan 0.000 0.484 484 T N 0.850 115.134 114.554 -0.450 0.000 2.607 484 T HA -0.124 4.226 4.350 0.000 0.000 0.267 484 T C 0.724 175.100 174.700 -0.541 0.000 1.049 484 T CA 1.905 63.495 62.100 -0.850 0.000 1.162 484 T CB -0.405 68.068 68.868 -0.659 0.000 0.863 484 T HN 0.600 nan 8.240 nan 0.000 0.424 485 D N 1.199 121.396 120.400 -0.338 0.000 2.362 485 D HA 0.368 5.008 4.640 0.000 0.000 0.242 485 D C 0.055 176.228 176.300 -0.212 0.000 1.132 485 D CA 0.109 53.965 54.000 -0.239 0.000 0.907 485 D CB 0.650 41.352 40.800 -0.163 0.000 1.195 485 D HN 0.063 nan 8.370 nan 0.000 0.429 486 R N 1.447 121.852 120.500 -0.159 0.000 2.371 486 R HA 0.319 4.659 4.340 0.000 0.000 0.312 486 R C -1.137 175.117 176.300 -0.076 0.000 0.980 486 R CA -0.604 55.422 56.100 -0.124 0.000 0.867 486 R CB 1.084 31.317 30.300 -0.112 0.000 1.163 486 R HN 0.149 nan 8.270 nan 0.000 0.492 487 D N 3.126 123.507 120.400 -0.031 0.000 2.280 487 D HA 0.196 4.836 4.640 0.000 0.000 0.236 487 D C 0.161 176.460 176.300 -0.001 0.000 1.082 487 D CA -0.423 53.566 54.000 -0.019 0.000 0.834 487 D CB 1.458 42.253 40.800 -0.008 0.000 1.100 487 D HN 0.259 nan 8.370 nan 0.000 0.486 488 L N 2.410 123.625 121.223 -0.012 0.000 2.540 488 L HA 0.010 4.350 4.340 0.000 0.000 0.276 488 L C 1.330 178.200 176.870 -0.000 0.000 1.212 488 L CA 0.355 55.198 54.840 0.005 0.000 0.893 488 L CB 0.228 42.294 42.059 0.010 0.000 1.138 488 L HN 0.117 nan 8.230 nan 0.000 0.491 489 K N 2.765 123.171 120.400 0.011 0.000 2.140 489 K HA 0.129 4.449 4.320 0.000 0.000 0.237 489 K C 1.023 177.612 176.600 -0.018 0.000 1.045 489 K CA -0.869 55.407 56.287 -0.019 0.000 0.896 489 K CB 0.586 33.081 32.500 -0.009 0.000 1.122 489 K HN 0.360 nan 8.250 nan 0.000 0.503 490 K N 0.770 121.122 120.400 -0.079 0.000 2.113 490 K HA -0.176 4.144 4.320 0.000 0.000 0.208 490 K C 2.193 178.835 176.600 0.070 0.000 1.047 490 K CA 2.163 58.408 56.287 -0.069 0.000 0.928 490 K CB -0.542 31.781 32.500 -0.296 0.000 0.716 490 K HN 0.714 nan 8.250 nan 0.000 0.446 491 S N 0.057 115.792 115.700 0.058 0.000 2.356 491 S HA -0.102 4.368 4.470 0.000 0.000 0.223 491 S C 2.313 177.091 174.600 0.297 0.000 1.032 491 S CA 1.316 59.638 58.200 0.203 0.000 1.005 491 S CB -1.002 62.264 63.200 0.110 0.000 0.867 491 S HN 0.345 nan 8.310 nan 0.000 0.449 492 G N 1.385 110.288 108.800 0.172 0.000 2.440 492 G HA2 -0.202 3.759 3.960 0.000 0.000 0.218 492 G HA3 -0.202 3.759 3.960 0.000 0.000 0.218 492 G C 1.536 176.527 174.900 0.152 0.000 1.154 492 G CA 0.907 46.107 45.100 0.166 0.000 0.767 492 G HN 0.638 nan 8.290 nan 0.000 0.552 493 Q N -1.118 118.758 119.800 0.127 0.000 2.084 493 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 493 Q C 2.166 178.249 176.000 0.139 0.000 0.978 493 Q CA 1.448 57.313 55.803 0.103 0.000 0.844 493 Q CB -0.295 28.490 28.738 0.079 0.000 0.898 493 Q HN 0.713 nan 8.270 nan 0.000 0.426 494 W N 0.323 121.677 121.300 0.089 0.000 2.335 494 W HA -0.287 4.373 4.660 0.000 0.000 0.311 494 W C 1.957 178.600 176.519 0.206 0.000 1.213 494 W CA 1.430 58.851 57.345 0.126 0.000 1.274 494 W CB -0.551 28.977 29.460 0.113 0.000 1.148 494 W HN 0.154 nan 8.180 nan 0.000 0.498 495 Y N 1.669 121.710 120.300 -0.431 0.000 2.224 495 Y HA -0.249 4.301 4.550 0.000 0.000 0.289 495 Y C 2.761 178.424 175.900 -0.396 0.000 1.146 495 Y CA 2.427 60.086 58.100 -0.734 0.000 1.182 495 Y CB -1.185 37.125 38.460 -0.250 0.000 0.983 495 Y HN 0.282 nan 8.280 nan 0.000 0.524 496 Q N -1.164 118.538 119.800 -0.163 0.000 2.061 496 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 496 Q C 2.519 178.391 176.000 -0.213 0.000 0.984 496 Q CA 2.210 57.907 55.803 -0.176 0.000 0.846 496 Q CB -0.397 28.295 28.738 -0.077 0.000 0.902 496 Q HN 0.402 nan 8.270 nan 0.000 0.421 497 S N -0.701 114.878 115.700 -0.201 0.000 2.406 497 S HA -0.104 4.366 4.470 0.000 0.000 0.228 497 S C 1.501 175.947 174.600 -0.257 0.000 1.020 497 S CA 0.704 58.797 58.200 -0.178 0.000 0.965 497 S CB -0.426 62.727 63.200 -0.079 0.000 0.798 497 S HN 0.553 nan 8.310 nan 0.000 0.488 498 F N 2.113 121.707 119.950 -0.592 0.000 2.126 498 F HA -0.045 4.482 4.527 0.000 0.000 0.299 498 F C 1.711 177.194 175.800 -0.530 0.000 1.096 498 F CA 1.583 59.227 58.000 -0.593 0.000 1.255 498 F CB -0.316 38.105 39.000 -0.964 0.000 0.997 498 F HN 0.214 nan 8.300 nan 0.000 0.479 499 I N -0.736 119.555 120.570 -0.466 0.000 2.252 499 I HA -0.195 3.975 4.170 0.000 0.000 0.245 499 I C 0.632 176.545 176.117 -0.341 0.000 1.102 499 I CA 1.154 62.170 61.300 -0.473 0.000 1.385 499 I CB -0.422 37.334 38.000 -0.407 0.000 1.064 499 I HN -0.018 nan 8.210 nan 0.000 0.414 500 S N 1.957 117.497 115.700 -0.267 0.000 2.130 500 S HA 0.331 4.801 4.470 0.000 0.000 0.165 500 S C -2.118 172.386 174.600 -0.160 0.000 1.677 500 S CA -1.019 57.075 58.200 -0.177 0.000 1.227 500 S CB 0.644 63.765 63.200 -0.131 0.000 1.115 500 S HN 0.114 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 63.016 63.100 -0.141 0.000 0.800 501 P CB 0.000 31.598 31.700 -0.170 0.000 0.726