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 1e6q_1_M DATA FIRST_RESID 3 DATA SEQUENCE EITcQENLPF TcGNTDALNS SSFSSDFIFG VASSAYQIEG TIGRGLNIWD DATA SEQUENCE GFTHRYPNKS GPDHGNGDTT CDSFSYWQKD IDVLDELNAT GYRFSIAWSR DATA SEQUENCE IIPRGKRSRG VNEKGIDYYH GLISGLIKKG ITPFVTLFHW DLPQTLQDEY DATA SEQUENCE EGFLDPQIID DFKDYADLCF EEFGDSVKYW LTINQLYSVP TRGYGSALDA DATA SEQUENCE PGRcSPTVDP ScYAGNSSTE PYIVAHHQLL AHAKVVDLYR KNYTHQGGKI DATA SEQUENCE GPTMITRWFL PYNDTDRHSI AATERMKEFF LGWFMGPLTN GTYPQIMIDT DATA SEQUENCE VGERLPSFSP EESNLVKGSY DFLGLNYYFT QYAQPSPNPV NSTNHTAMMD DATA SEQUENCE AGAKLTYINA SGHYIGPLFE KDKADSTDNI YYYPKGIYSV MDYFKNKYYN DATA SEQUENCE PLIYVTENGI STPGDENRNQ SMLDYTRIDY LcSHLcFLNK VIKEKDVNVK DATA SEQUENCE GYLAWALGDN YEFNKGFTVR FGLSYIDWNN VTDRDLKKSG QWYQSFISP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.573 176.600 -0.046 0.000 1.382 3 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 I N 2.447 122.983 120.570 -0.056 0.000 2.353 4 I HA 0.292 4.462 4.170 0.000 0.000 0.293 4 I C 0.204 176.254 176.117 -0.111 0.000 0.992 4 I CA -0.123 61.124 61.300 -0.088 0.000 1.268 4 I CB 1.726 39.665 38.000 -0.102 0.000 1.387 4 I HN 0.239 nan 8.210 nan 0.000 0.478 5 T N 5.062 119.540 114.554 -0.127 0.000 2.792 5 T HA 0.442 4.792 4.350 0.000 0.000 0.280 5 T C -0.719 173.843 174.700 -0.229 0.000 0.990 5 T CA -0.360 61.651 62.100 -0.149 0.000 0.960 5 T CB 0.858 69.674 68.868 -0.088 0.000 0.939 5 T HN 0.512 nan 8.240 nan 0.000 0.439 6 c N 3.065 121.436 118.600 -0.382 0.000 2.507 6 c HA 0.515 5.085 4.570 0.000 0.000 0.319 6 c C 0.252 174.184 174.090 -0.262 0.000 1.208 6 c CA -1.104 54.904 56.329 -0.534 0.000 1.619 6 c CB 1.384 43.021 42.510 -1.455 0.000 2.230 6 c HN 0.850 nan 8.230 nan 0.000 0.492 7 Q N 0.872 120.655 119.800 -0.028 0.000 2.293 7 Q HA 0.217 4.557 4.340 0.000 0.000 0.251 7 Q C 0.523 176.768 176.000 0.408 0.000 0.930 7 Q CA 0.128 56.023 55.803 0.154 0.000 0.893 7 Q CB 1.274 30.112 28.738 0.167 0.000 1.215 7 Q HN 0.682 nan 8.270 nan 0.000 0.425 8 E N 0.652 121.028 120.200 0.293 0.000 2.447 8 E HA 0.109 4.459 4.350 0.000 0.000 0.204 8 E C -0.304 176.438 176.600 0.236 0.000 0.977 8 E CA 0.170 56.761 56.400 0.317 0.000 0.950 8 E CB 0.657 30.478 29.700 0.202 0.000 0.975 8 E HN 0.477 nan 8.360 nan 0.000 0.496 9 N N 0.758 119.424 118.700 -0.057 0.000 2.262 9 N HA 0.307 5.047 4.740 0.000 0.000 0.295 9 N C -0.604 174.467 175.510 -0.732 0.000 1.161 9 N CA -0.535 52.386 53.050 -0.216 0.000 0.767 9 N CB 2.092 40.533 38.487 -0.077 0.000 1.499 9 N HN -0.087 nan 8.380 nan 0.000 0.476 10 L N 1.776 122.674 121.223 -0.542 0.000 2.483 10 L HA 0.167 4.507 4.340 0.000 0.000 0.276 10 L C -1.507 175.171 176.870 -0.320 0.000 1.213 10 L CA -0.986 53.548 54.840 -0.510 0.000 0.843 10 L CB -0.263 41.719 42.059 -0.127 0.000 1.107 10 L HN 0.330 nan 8.230 nan 0.000 0.487 11 P HA 0.323 nan 4.420 nan 0.000 0.281 11 P C -1.103 175.961 177.300 -0.394 0.000 1.249 11 P CA -0.333 62.621 63.100 -0.244 0.000 0.810 11 P CB 0.676 32.319 31.700 -0.095 0.000 1.008 12 F N -0.185 119.784 119.950 0.030 0.000 2.432 12 F HA 0.378 4.905 4.527 0.000 0.000 0.329 12 F C 1.654 177.455 175.800 0.002 0.000 1.076 12 F CA -0.139 57.874 58.000 0.023 0.000 1.018 12 F CB 1.443 40.465 39.000 0.036 0.000 1.201 12 F HN 0.325 nan 8.300 nan 0.000 0.489 13 T N -4.005 110.659 114.554 0.182 0.000 3.145 13 T HA 0.063 4.414 4.350 0.000 0.000 0.281 13 T C 0.966 175.729 174.700 0.105 0.000 1.003 13 T CA 0.028 62.190 62.100 0.104 0.000 0.901 13 T CB -1.057 67.846 68.868 0.058 0.000 1.112 13 T HN 0.763 nan 8.240 nan 0.000 0.535 14 c N 0.552 119.226 118.600 0.123 0.000 2.539 14 c HA 0.570 5.140 4.570 0.000 0.000 0.271 14 c C 2.405 176.555 174.090 0.100 0.000 1.412 14 c CA -0.219 56.173 56.329 0.105 0.000 1.729 14 c CB -1.779 40.778 42.510 0.079 0.000 1.739 14 c HN 0.573 nan 8.230 nan 0.000 0.570 15 G N 0.825 109.635 108.800 0.017 0.000 2.920 15 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 15 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 15 G C 0.458 175.505 174.900 0.245 0.000 1.159 15 G CA -0.057 45.011 45.100 -0.052 0.000 0.784 15 G HN 0.552 nan 8.290 nan 0.000 0.535 16 N N 1.346 120.175 118.700 0.215 0.000 2.420 16 N HA 0.071 4.811 4.740 0.000 0.000 0.249 16 N C 1.608 177.260 175.510 0.236 0.000 1.033 16 N CA 0.202 53.373 53.050 0.202 0.000 0.944 16 N CB 1.264 39.824 38.487 0.122 0.000 1.113 16 N HN 0.052 nan 8.380 nan 0.000 0.502 17 T N -0.217 114.485 114.554 0.247 0.000 3.163 17 T HA -0.020 4.330 4.350 0.000 0.000 0.260 17 T C 0.666 175.410 174.700 0.074 0.000 1.156 17 T CA 0.525 62.730 62.100 0.175 0.000 1.072 17 T CB 0.082 69.011 68.868 0.101 0.000 0.937 17 T HN 0.266 nan 8.240 nan 0.000 0.528 18 D N 1.691 122.135 120.400 0.074 0.000 2.269 18 D HA 0.159 4.799 4.640 0.000 0.000 0.208 18 D C 2.040 178.362 176.300 0.037 0.000 0.963 18 D CA 1.130 55.154 54.000 0.039 0.000 0.864 18 D CB -0.156 40.667 40.800 0.038 0.000 0.936 18 D HN 0.644 nan 8.370 nan 0.000 0.505 19 A N -0.644 122.215 122.820 0.065 0.000 2.167 19 A HA 0.338 4.658 4.320 0.000 0.000 0.208 19 A C 0.501 178.128 177.584 0.071 0.000 1.198 19 A CA -0.022 52.048 52.037 0.055 0.000 0.863 19 A CB 0.516 19.556 19.000 0.067 0.000 0.904 19 A HN 0.173 nan 8.150 nan 0.000 0.484 20 L N 0.824 122.123 121.223 0.127 0.000 2.562 20 L HA 0.607 4.947 4.340 0.000 0.000 0.266 20 L C -1.467 175.506 176.870 0.172 0.000 0.949 20 L CA -0.313 54.639 54.840 0.186 0.000 0.879 20 L CB 1.810 44.045 42.059 0.294 0.000 1.278 20 L HN 0.468 nan 8.230 nan 0.000 0.404 21 N N 0.699 119.342 118.700 -0.095 0.000 3.277 21 N HA 0.371 5.111 4.740 0.000 0.000 0.278 21 N C 0.151 175.052 175.510 -1.015 0.000 1.544 21 N CA -0.276 52.322 53.050 -0.754 0.000 0.869 21 N CB 0.629 38.857 38.487 -0.432 0.000 1.584 21 N HN 0.308 nan 8.380 nan 0.000 0.564 22 S N -1.098 113.791 115.700 -1.353 0.000 2.419 22 S HA -0.107 4.363 4.470 0.000 0.000 0.233 22 S C 1.207 175.753 174.600 -0.091 0.000 1.016 22 S CA 1.234 58.997 58.200 -0.728 0.000 0.974 22 S CB -0.794 62.062 63.200 -0.574 0.000 0.786 22 S HN 0.490 nan 8.310 nan 0.000 0.492 23 S N 1.677 117.288 115.700 -0.147 0.000 2.555 23 S HA 0.074 4.544 4.470 0.000 0.000 0.230 23 S C 1.835 176.434 174.600 -0.002 0.000 0.978 23 S CA 0.725 58.904 58.200 -0.036 0.000 0.934 23 S CB -0.405 62.755 63.200 -0.067 0.000 0.766 23 S HN 0.666 nan 8.310 nan 0.000 0.533 24 S N 0.931 116.634 115.700 0.006 0.000 2.447 24 S HA 0.128 4.598 4.470 0.000 0.000 0.233 24 S C 0.378 174.893 174.600 -0.142 0.000 1.006 24 S CA 0.681 58.846 58.200 -0.058 0.000 0.957 24 S CB -0.091 63.060 63.200 -0.082 0.000 0.773 24 S HN 0.381 nan 8.310 nan 0.000 0.507 25 F N 1.537 121.438 119.950 -0.082 0.000 2.410 25 F HA 0.430 4.957 4.527 0.000 0.000 0.324 25 F C 1.098 176.879 175.800 -0.031 0.000 1.093 25 F CA -1.234 56.689 58.000 -0.128 0.000 1.028 25 F CB 0.228 39.040 39.000 -0.313 0.000 1.309 25 F HN -0.207 nan 8.300 nan 0.000 0.499 26 S N 0.039 115.859 115.700 0.200 0.000 2.573 26 S HA 0.005 4.475 4.470 0.000 0.000 0.277 26 S C 1.274 176.002 174.600 0.213 0.000 1.346 26 S CA 0.063 58.371 58.200 0.181 0.000 1.034 26 S CB 0.827 64.137 63.200 0.184 0.000 0.879 26 S HN 0.746 nan 8.310 nan 0.000 0.528 27 S N 1.265 117.051 115.700 0.144 0.000 2.399 27 S HA -0.183 4.287 4.470 0.000 0.000 0.231 27 S C 1.191 175.880 174.600 0.148 0.000 1.022 27 S CA 1.333 59.612 58.200 0.131 0.000 0.983 27 S CB -0.499 62.752 63.200 0.085 0.000 0.803 27 S HN 0.859 nan 8.310 nan 0.000 0.480 28 D N 0.015 120.504 120.400 0.149 0.000 2.349 28 D HA 0.055 4.695 4.640 0.000 0.000 0.224 28 D C 0.180 176.556 176.300 0.126 0.000 1.029 28 D CA -0.511 53.563 54.000 0.123 0.000 0.879 28 D CB -0.818 40.042 40.800 0.099 0.000 0.906 28 D HN 0.457 nan 8.370 nan 0.000 0.528 29 F N 1.397 121.348 119.950 0.001 0.000 2.529 29 F HA 0.172 4.699 4.527 0.000 0.000 0.365 29 F C 0.543 176.195 175.800 -0.247 0.000 1.102 29 F CA -0.608 57.314 58.000 -0.131 0.000 1.271 29 F CB 0.475 39.377 39.000 -0.162 0.000 1.120 29 F HN -0.196 nan 8.300 nan 0.000 0.579 30 I N 6.757 127.002 120.570 -0.542 0.000 2.365 30 I HA 0.178 4.348 4.170 0.000 0.000 0.291 30 I C -0.634 175.192 176.117 -0.486 0.000 1.004 30 I CA -0.331 60.769 61.300 -0.333 0.000 1.311 30 I CB 0.672 38.536 38.000 -0.227 0.000 1.401 30 I HN 0.411 nan 8.210 nan 0.000 0.491 31 F N 3.427 123.435 119.950 0.096 0.000 2.507 31 F HA 0.736 5.263 4.527 0.000 0.000 0.325 31 F C 0.673 176.535 175.800 0.103 0.000 1.116 31 F CA -0.302 57.799 58.000 0.169 0.000 0.930 31 F CB 2.170 41.245 39.000 0.125 0.000 1.146 31 F HN 0.583 nan 8.300 nan 0.000 0.447 32 G N 0.897 109.931 108.800 0.391 0.000 2.604 32 G HA2 0.622 4.582 3.960 0.000 0.000 0.242 32 G HA3 0.622 4.582 3.960 0.000 0.000 0.242 32 G C -1.632 173.476 174.900 0.347 0.000 1.208 32 G CA -0.085 45.194 45.100 0.298 0.000 0.912 32 G HN 0.910 nan 8.290 nan 0.000 0.502 33 V N -3.212 116.845 119.914 0.238 0.000 3.181 33 V HA 1.012 5.132 4.120 0.000 0.000 0.308 33 V C -0.203 176.011 176.094 0.199 0.000 1.214 33 V CA -0.397 62.006 62.300 0.171 0.000 1.053 33 V CB 1.162 33.071 31.823 0.144 0.000 1.069 33 V HN 2.277 nan 8.190 nan 0.000 0.441 34 A N 0.828 123.695 122.820 0.078 0.000 2.479 34 A HA 1.070 5.390 4.320 0.000 0.000 0.296 34 A C -0.249 177.203 177.584 -0.221 0.000 1.121 34 A CA 0.020 52.080 52.037 0.039 0.000 0.743 34 A CB 1.829 20.944 19.000 0.192 0.000 1.323 34 A HN 2.491 nan 8.150 nan 0.000 0.415 35 S N -0.567 115.046 115.700 -0.145 0.000 2.688 35 S HA 0.880 5.350 4.470 0.000 0.000 0.275 35 S C -0.567 174.044 174.600 0.019 0.000 1.175 35 S CA 0.132 58.175 58.200 -0.262 0.000 0.818 35 S CB 1.107 64.290 63.200 -0.028 0.000 1.157 35 S HN 2.346 nan 8.310 nan 0.000 0.482 36 S N -0.453 115.241 115.700 -0.010 0.000 2.588 36 S HA 0.798 5.268 4.470 0.000 0.000 0.275 36 S C 0.828 175.428 174.600 0.000 0.000 1.130 36 S CA -0.375 57.721 58.200 -0.174 0.000 0.855 36 S CB 1.128 63.783 63.200 -0.907 0.000 1.116 36 S HN 1.773 nan 8.310 nan 0.000 0.472 37 A N 1.181 124.062 122.820 0.102 0.000 1.898 37 A HA 0.030 4.350 4.320 0.000 0.000 0.216 37 A C 1.817 179.503 177.584 0.171 0.000 1.181 37 A CA 1.579 53.747 52.037 0.218 0.000 0.620 37 A CB -1.440 17.756 19.000 0.328 0.000 0.819 37 A HN 1.112 nan 8.150 nan 0.000 0.442 38 Y N 0.797 121.148 120.300 0.084 0.000 2.224 38 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 38 Y C 2.428 178.315 175.900 -0.022 0.000 1.146 38 Y CA 2.271 60.408 58.100 0.061 0.000 1.182 38 Y CB -0.302 38.224 38.460 0.110 0.000 0.983 38 Y HN 0.456 nan 8.280 nan 0.000 0.524 39 Q N -0.487 119.246 119.800 -0.113 0.000 2.230 39 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 39 Q C 1.964 177.939 176.000 -0.041 0.000 0.963 39 Q CA 1.747 57.465 55.803 -0.142 0.000 0.866 39 Q CB 0.045 28.687 28.738 -0.161 0.000 0.931 39 Q HN 0.786 nan 8.270 nan 0.000 0.452 40 I N -4.361 116.214 120.570 0.009 0.000 4.471 40 I HA 0.164 4.334 4.170 0.000 0.000 0.326 40 I C 1.383 177.568 176.117 0.112 0.000 1.300 40 I CA 0.067 61.424 61.300 0.094 0.000 1.237 40 I CB 0.281 38.356 38.000 0.125 0.000 1.195 40 I HN -0.108 nan 8.210 nan 0.000 0.427 41 E N 2.430 122.678 120.200 0.081 0.000 2.086 41 E HA 0.327 4.677 4.350 0.000 0.000 0.190 41 E C 0.973 177.607 176.600 0.057 0.000 0.975 41 E CA 0.750 57.214 56.400 0.107 0.000 0.813 41 E CB 0.080 29.836 29.700 0.094 0.000 0.768 41 E HN 0.616 nan 8.360 nan 0.000 0.457 42 G N 0.333 109.115 108.800 -0.030 0.000 2.662 42 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 42 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 42 G C 0.531 175.372 174.900 -0.099 0.000 1.271 42 G CA -0.136 44.927 45.100 -0.062 0.000 0.816 42 G HN 0.145 nan 8.290 nan 0.000 0.608 43 T N -0.825 113.671 114.554 -0.095 0.000 3.055 43 T HA 0.231 4.581 4.350 0.000 0.000 0.265 43 T C 1.810 176.398 174.700 -0.187 0.000 1.111 43 T CA 1.007 63.050 62.100 -0.095 0.000 1.118 43 T CB 0.093 68.931 68.868 -0.050 0.000 0.909 43 T HN 1.294 nan 8.240 nan 0.000 0.501 44 I N 2.135 122.546 120.570 -0.264 0.000 2.826 44 I HA 0.308 4.478 4.170 0.000 0.000 0.295 44 I C 1.398 177.111 176.117 -0.672 0.000 1.213 44 I CA 1.539 62.595 61.300 -0.408 0.000 1.436 44 I CB -0.084 37.658 38.000 -0.430 0.000 1.348 44 I HN 0.589 nan 8.210 nan 0.000 0.570 45 G N 5.923 114.432 108.800 -0.484 0.000 2.162 45 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 45 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 45 G C 0.147 174.901 174.900 -0.242 0.000 0.976 45 G CA 0.564 45.399 45.100 -0.441 0.000 0.655 45 G HN 0.951 nan 8.290 nan 0.000 0.533 46 R N -0.747 119.648 120.500 -0.175 0.000 2.867 46 R HA 0.751 5.091 4.340 0.000 0.000 0.268 46 R C 0.693 176.976 176.300 -0.029 0.000 1.014 46 R CA -0.456 55.613 56.100 -0.053 0.000 0.946 46 R CB 0.659 30.956 30.300 -0.004 0.000 1.208 46 R HN 0.604 nan 8.270 nan 0.000 0.477 47 G N 0.940 109.747 108.800 0.013 0.000 2.611 47 G HA2 0.336 4.296 3.960 0.000 0.000 0.273 47 G HA3 0.336 4.296 3.960 0.000 0.000 0.273 47 G C -0.461 174.441 174.900 0.003 0.000 1.305 47 G CA -1.029 44.071 45.100 -0.001 0.000 1.010 47 G HN 0.362 nan 8.290 nan 0.000 0.509 48 L N 0.669 121.878 121.223 -0.022 0.000 2.325 48 L HA 0.380 4.720 4.340 0.000 0.000 0.279 48 L C 0.060 176.918 176.870 -0.020 0.000 1.054 48 L CA -0.904 53.922 54.840 -0.024 0.000 0.804 48 L CB 1.651 43.668 42.059 -0.070 0.000 1.200 48 L HN 0.808 nan 8.230 nan 0.000 0.436 49 N N 1.342 120.057 118.700 0.025 0.000 2.653 49 N HA 0.366 5.106 4.740 0.000 0.000 0.294 49 N C 0.468 175.984 175.510 0.011 0.000 1.305 49 N CA -0.977 52.091 53.050 0.030 0.000 0.827 49 N CB 0.831 39.395 38.487 0.128 0.000 1.415 49 N HN 0.600 nan 8.380 nan 0.000 0.546 50 I N -4.611 115.958 120.570 -0.002 0.000 3.001 50 I HA 0.200 4.370 4.170 0.000 0.000 0.268 50 I C 0.647 176.670 176.117 -0.158 0.000 1.267 50 I CA 0.378 61.627 61.300 -0.086 0.000 1.472 50 I CB -0.232 37.694 38.000 -0.125 0.000 1.089 50 I HN 0.425 nan 8.210 nan 0.000 0.468 51 W N 2.307 123.534 121.300 -0.121 0.000 2.453 51 W HA -0.054 4.606 4.660 0.000 0.000 0.289 51 W C 2.239 178.667 176.519 -0.151 0.000 1.215 51 W CA 0.969 58.144 57.345 -0.282 0.000 1.297 51 W CB -0.042 28.918 29.460 -0.834 0.000 1.113 51 W HN 0.149 nan 8.180 nan 0.000 0.551 52 D N -0.568 119.917 120.400 0.141 0.000 2.092 52 D HA -0.169 4.471 4.640 0.000 0.000 0.193 52 D C 2.326 178.654 176.300 0.046 0.000 0.994 52 D CA 1.921 56.002 54.000 0.135 0.000 0.828 52 D CB -1.159 39.641 40.800 -0.000 0.000 0.963 52 D HN 0.269 nan 8.370 nan 0.000 0.450 53 G N 0.331 109.125 108.800 -0.011 0.000 2.421 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 53 G C 1.490 176.415 174.900 0.042 0.000 1.171 53 G CA 0.409 45.487 45.100 -0.036 0.000 0.775 53 G HN 0.221 nan 8.290 nan 0.000 0.543 54 F N 2.621 122.508 119.950 -0.106 0.000 2.113 54 F HA -0.102 4.425 4.527 0.000 0.000 0.297 54 F C 3.049 178.886 175.800 0.062 0.000 1.103 54 F CA 2.319 60.285 58.000 -0.057 0.000 1.248 54 F CB -0.650 38.118 39.000 -0.388 0.000 0.999 54 F HN 0.215 nan 8.300 nan 0.000 0.475 55 T N -2.799 111.856 114.554 0.169 0.000 2.962 55 T HA -0.181 4.169 4.350 0.000 0.000 0.270 55 T C 1.563 176.262 174.700 -0.002 0.000 1.088 55 T CA 1.873 64.046 62.100 0.122 0.000 1.127 55 T CB -0.745 68.326 68.868 0.338 0.000 0.883 55 T HN 0.404 nan 8.240 nan 0.000 0.493 56 H N 0.408 119.428 119.070 -0.083 0.000 2.431 56 H HA 0.386 4.942 4.556 0.000 0.000 0.295 56 H C 2.479 177.672 175.328 -0.225 0.000 1.038 56 H CA 0.950 56.930 56.048 -0.114 0.000 1.360 56 H CB -0.064 29.655 29.762 -0.071 0.000 1.433 56 H HN 0.279 nan 8.280 nan 0.000 0.536 57 R N -0.197 120.170 120.500 -0.222 0.000 2.119 57 R HA -0.030 4.310 4.340 0.000 0.000 0.222 57 R C -0.302 175.526 176.300 -0.786 0.000 1.088 57 R CA 0.882 56.654 56.100 -0.545 0.000 0.984 57 R CB 0.328 30.188 30.300 -0.735 0.000 0.884 57 R HN 0.243 nan 8.270 nan 0.000 0.447 58 Y N -0.069 120.027 120.300 -0.340 0.000 2.562 58 Y HA 0.346 4.896 4.550 0.000 0.000 0.363 58 Y C -1.933 173.693 175.900 -0.456 0.000 0.991 58 Y CA -2.723 55.122 58.100 -0.424 0.000 1.121 58 Y CB 1.520 39.602 38.460 -0.630 0.000 1.159 58 Y HN 0.081 nan 8.280 nan 0.000 0.651 59 P HA -0.176 nan 4.420 nan 0.000 0.218 59 P C 0.945 177.882 177.300 -0.606 0.000 1.149 59 P CA 1.582 64.400 63.100 -0.469 0.000 0.817 59 P CB 0.342 31.713 31.700 -0.548 0.000 0.785 60 N N 0.221 118.616 118.700 -0.508 0.000 2.550 60 N HA -0.122 4.618 4.740 0.000 0.000 0.186 60 N C 1.181 176.654 175.510 -0.062 0.000 1.110 60 N CA 0.968 53.873 53.050 -0.240 0.000 0.912 60 N CB -0.825 37.628 38.487 -0.055 0.000 0.968 60 N HN 0.195 nan 8.380 nan 0.000 0.448 61 K N -0.635 119.703 120.400 -0.103 0.000 2.361 61 K HA 0.168 4.488 4.320 0.000 0.000 0.194 61 K C 1.495 178.188 176.600 0.154 0.000 1.032 61 K CA 0.132 56.417 56.287 -0.002 0.000 1.048 61 K CB 0.244 32.653 32.500 -0.152 0.000 0.842 61 K HN 0.113 nan 8.250 nan 0.000 0.526 62 S N 0.305 116.070 115.700 0.109 0.000 2.406 62 S HA 0.026 4.496 4.470 0.000 0.000 0.228 62 S C 0.669 175.498 174.600 0.382 0.000 1.020 62 S CA 1.085 59.497 58.200 0.354 0.000 0.965 62 S CB 0.148 63.493 63.200 0.242 0.000 0.798 62 S HN 0.469 nan 8.310 nan 0.000 0.488 63 G N -0.633 108.314 108.800 0.245 0.000 2.340 63 G HA2 0.336 4.296 3.960 0.000 0.000 0.298 63 G HA3 0.336 4.296 3.960 0.000 0.000 0.298 63 G C -2.922 172.104 174.900 0.209 0.000 1.498 63 G CA -0.569 44.648 45.100 0.195 0.000 0.847 63 G HN -0.096 nan 8.290 nan 0.000 0.594 64 P HA 0.014 nan 4.420 nan 0.000 0.218 64 P C 1.174 178.553 177.300 0.132 0.000 1.149 64 P CA 1.684 64.871 63.100 0.144 0.000 0.817 64 P CB 0.160 31.910 31.700 0.083 0.000 0.785 65 D N -2.624 117.850 120.400 0.124 0.000 2.340 65 D HA -0.117 4.523 4.640 0.000 0.000 0.220 65 D C 0.182 176.568 176.300 0.144 0.000 1.039 65 D CA -0.011 54.035 54.000 0.076 0.000 0.866 65 D CB -1.506 39.356 40.800 0.103 0.000 0.913 65 D HN 0.343 nan 8.370 nan 0.000 0.523 66 H N -1.909 117.204 119.070 0.072 0.000 2.958 66 H HA -0.109 4.447 4.556 0.000 0.000 0.274 66 H C 0.919 176.296 175.328 0.082 0.000 1.184 66 H CA -0.203 55.879 56.048 0.057 0.000 1.143 66 H CB -1.470 28.298 29.762 0.009 0.000 1.297 66 H HN 0.394 nan 8.280 nan 0.000 0.356 67 G N 0.781 109.745 108.800 0.273 0.000 2.569 67 G HA2 0.346 4.306 3.960 0.000 0.000 0.249 67 G HA3 0.346 4.306 3.960 0.000 0.000 0.249 67 G C 0.326 175.377 174.900 0.252 0.000 1.216 67 G CA 0.290 45.580 45.100 0.315 0.000 0.845 67 G HN 0.515 nan 8.290 nan 0.000 0.568 68 N N -2.103 116.690 118.700 0.156 0.000 3.204 68 N HA 0.485 5.225 4.740 0.000 0.000 0.285 68 N C 0.498 175.816 175.510 -0.320 0.000 1.536 68 N CA -0.215 52.698 53.050 -0.227 0.000 0.832 68 N CB 0.783 39.273 38.487 0.004 0.000 1.645 68 N HN 0.483 nan 8.380 nan 0.000 0.586 69 G N -1.327 107.139 108.800 -0.557 0.000 3.262 69 G HA2 0.029 3.989 3.960 0.000 0.000 0.228 69 G HA3 0.029 3.989 3.960 0.000 0.000 0.228 69 G C -0.089 174.631 174.900 -0.301 0.000 1.197 69 G CA -0.118 44.555 45.100 -0.711 0.000 0.819 69 G HN 0.555 nan 8.290 nan 0.000 0.531 70 D N 0.872 121.239 120.400 -0.056 0.000 2.104 70 D HA -0.111 4.529 4.640 0.000 0.000 0.194 70 D C 2.691 178.982 176.300 -0.015 0.000 0.994 70 D CA 2.106 56.113 54.000 0.012 0.000 0.830 70 D CB 0.118 40.968 40.800 0.083 0.000 0.959 70 D HN 0.481 nan 8.370 nan 0.000 0.452 71 T N -4.980 109.576 114.554 0.003 0.000 3.075 71 T HA 0.133 4.483 4.350 0.000 0.000 0.251 71 T C 1.239 175.984 174.700 0.075 0.000 0.979 71 T CA 0.911 63.028 62.100 0.028 0.000 1.033 71 T CB 0.430 69.318 68.868 0.033 0.000 1.104 71 T HN 0.120 nan 8.240 nan 0.000 0.473 72 T N 1.343 115.951 114.554 0.090 0.000 9.146 72 T HA -0.364 3.986 4.350 0.000 0.000 0.631 72 T C 1.300 176.216 174.700 0.360 0.000 1.221 72 T CA 2.798 65.029 62.100 0.218 0.000 3.343 72 T CB -1.644 67.353 68.868 0.216 0.000 2.456 72 T HN 1.296 nan 8.240 nan 0.000 0.348 73 C N 1.139 120.704 119.300 0.441 0.000 2.613 73 C HA 0.502 4.962 4.460 0.000 0.000 0.273 73 C C 1.044 176.217 174.990 0.305 0.000 1.304 73 C CA 0.756 60.006 59.018 0.387 0.000 1.702 73 C CB -1.648 26.274 27.740 0.303 0.000 1.792 73 C HN 1.037 nan 8.230 nan 0.000 0.588 74 D N 1.091 121.643 120.400 0.253 0.000 2.689 74 D HA -0.163 4.477 4.640 0.000 0.000 0.237 74 D C 1.054 177.483 176.300 0.215 0.000 1.148 74 D CA 0.961 55.087 54.000 0.211 0.000 0.656 74 D CB -1.418 39.506 40.800 0.207 0.000 1.050 74 D HN 0.588 nan 8.370 nan 0.000 0.426 75 S N -0.817 115.021 115.700 0.230 0.000 2.515 75 S HA -0.067 4.403 4.470 0.000 0.000 0.231 75 S C 1.398 176.183 174.600 0.308 0.000 0.987 75 S CA 0.415 58.775 58.200 0.266 0.000 0.936 75 S CB -0.164 63.197 63.200 0.268 0.000 0.766 75 S HN 0.552 nan 8.310 nan 0.000 0.528 76 F N 2.781 122.755 119.950 0.039 0.000 2.069 76 F HA -0.172 4.355 4.527 0.000 0.000 0.298 76 F C 2.299 178.162 175.800 0.106 0.000 1.113 76 F CA 1.629 59.556 58.000 -0.122 0.000 1.214 76 F CB -0.583 38.252 39.000 -0.276 0.000 0.978 76 F HN 0.108 nan 8.300 nan 0.000 0.474 77 S N -1.514 114.080 115.700 -0.177 0.000 2.395 77 S HA -0.090 4.380 4.470 0.000 0.000 0.225 77 S C 0.781 175.081 174.600 -0.500 0.000 1.027 77 S CA 0.725 58.628 58.200 -0.495 0.000 0.965 77 S CB -0.384 62.282 63.200 -0.890 0.000 0.812 77 S HN 0.441 nan 8.310 nan 0.000 0.482 78 Y N 1.776 122.076 120.300 -0.001 0.000 2.720 78 Y HA 0.226 4.776 4.550 0.000 0.000 0.277 78 Y C 1.405 177.214 175.900 -0.152 0.000 1.144 78 Y CA -1.869 56.150 58.100 -0.135 0.000 1.221 78 Y CB -1.067 37.347 38.460 -0.076 0.000 1.163 78 Y HN 0.445 nan 8.280 nan 0.000 0.537 79 W N -0.044 121.272 121.300 0.026 0.000 2.331 79 W HA -0.283 4.377 4.660 0.000 0.000 0.291 79 W C 1.382 177.859 176.519 -0.070 0.000 1.214 79 W CA 1.597 58.922 57.345 -0.034 0.000 1.228 79 W CB -0.906 28.471 29.460 -0.137 0.000 1.135 79 W HN 0.241 nan 8.180 nan 0.000 0.537 80 Q N 1.596 120.792 119.800 -1.006 0.000 2.167 80 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 80 Q C 2.075 177.862 176.000 -0.354 0.000 0.970 80 Q CA 1.955 57.269 55.803 -0.815 0.000 0.855 80 Q CB -0.317 27.810 28.738 -1.018 0.000 0.911 80 Q HN -0.004 nan 8.270 nan 0.000 0.438 81 K N 0.568 120.815 120.400 -0.255 0.000 2.211 81 K HA -0.086 4.234 4.320 0.000 0.000 0.203 81 K C 1.459 177.978 176.600 -0.135 0.000 1.050 81 K CA 1.134 57.322 56.287 -0.165 0.000 0.945 81 K CB -0.198 32.219 32.500 -0.138 0.000 0.732 81 K HN 0.348 nan 8.250 nan 0.000 0.451 82 D N 1.110 121.447 120.400 -0.105 0.000 2.097 82 D HA -0.075 4.565 4.640 0.000 0.000 0.197 82 D C 2.065 178.238 176.300 -0.212 0.000 0.984 82 D CA 0.781 54.698 54.000 -0.139 0.000 0.826 82 D CB -0.246 40.504 40.800 -0.084 0.000 0.973 82 D HN 0.148 nan 8.370 nan 0.000 0.460 83 I N 1.336 121.810 120.570 -0.160 0.000 2.208 83 I HA -0.263 3.907 4.170 0.000 0.000 0.245 83 I C 1.779 177.816 176.117 -0.133 0.000 1.097 83 I CA 1.139 62.355 61.300 -0.139 0.000 1.363 83 I CB -0.215 37.752 38.000 -0.054 0.000 1.051 83 I HN -0.110 nan 8.210 nan 0.000 0.413 84 D N 0.520 120.838 120.400 -0.137 0.000 2.144 84 D HA -0.123 4.517 4.640 0.000 0.000 0.199 84 D C 2.384 178.620 176.300 -0.107 0.000 0.984 84 D CA 1.027 54.957 54.000 -0.116 0.000 0.834 84 D CB -0.344 40.381 40.800 -0.124 0.000 0.955 84 D HN 0.143 nan 8.370 nan 0.000 0.465 85 V N 1.025 120.868 119.914 -0.119 0.000 2.287 85 V HA -0.241 3.879 4.120 0.000 0.000 0.248 85 V C 2.648 178.685 176.094 -0.095 0.000 1.053 85 V CA 1.277 63.517 62.300 -0.101 0.000 1.027 85 V CB -0.514 31.244 31.823 -0.108 0.000 0.646 85 V HN 0.182 nan 8.190 nan 0.000 0.447 86 L N -0.009 121.132 121.223 -0.135 0.000 2.042 86 L HA -0.216 4.124 4.340 0.000 0.000 0.210 86 L C 2.407 179.233 176.870 -0.073 0.000 1.076 86 L CA 2.015 56.787 54.840 -0.114 0.000 0.749 86 L CB -0.671 41.284 42.059 -0.173 0.000 0.893 86 L HN 0.391 nan 8.230 nan 0.000 0.432 87 D N 0.067 120.423 120.400 -0.074 0.000 2.117 87 D HA -0.196 4.444 4.640 0.000 0.000 0.197 87 D C 2.065 178.332 176.300 -0.056 0.000 0.987 87 D CA 1.256 55.222 54.000 -0.056 0.000 0.829 87 D CB 0.107 40.874 40.800 -0.056 0.000 0.961 87 D HN 0.294 nan 8.370 nan 0.000 0.460 88 E N -0.405 119.759 120.200 -0.060 0.000 2.118 88 E HA -0.138 4.212 4.350 0.000 0.000 0.195 88 E C 2.217 178.782 176.600 -0.059 0.000 0.992 88 E CA 0.578 56.945 56.400 -0.055 0.000 0.804 88 E CB -0.077 29.593 29.700 -0.051 0.000 0.741 88 E HN 0.371 nan 8.360 nan 0.000 0.458 89 L N 0.511 121.698 121.223 -0.061 0.000 2.376 89 L HA -0.047 4.293 4.340 0.000 0.000 0.219 89 L C 0.734 177.537 176.870 -0.113 0.000 1.133 89 L CA 0.027 54.816 54.840 -0.086 0.000 0.816 89 L CB -0.225 41.794 42.059 -0.066 0.000 0.933 89 L HN 0.203 nan 8.230 nan 0.000 0.449 90 N N -0.071 118.582 118.700 -0.078 0.000 2.747 90 N HA -0.174 4.566 4.740 0.000 0.000 0.249 90 N C 0.105 175.583 175.510 -0.052 0.000 1.107 90 N CA 0.704 53.715 53.050 -0.064 0.000 0.707 90 N CB -0.742 37.701 38.487 -0.074 0.000 1.054 90 N HN 0.381 nan 8.380 nan 0.000 0.555 91 A N -0.709 122.086 122.820 -0.042 0.000 2.445 91 A HA 0.408 4.728 4.320 0.000 0.000 0.242 91 A C 1.499 179.110 177.584 0.046 0.000 1.075 91 A CA 0.788 52.829 52.037 0.007 0.000 0.777 91 A CB 0.176 19.195 19.000 0.031 0.000 1.013 91 A HN 0.619 nan 8.150 nan 0.000 0.493 92 T N -0.810 113.794 114.554 0.084 0.000 3.054 92 T HA 0.486 4.836 4.350 0.000 0.000 0.255 92 T C 0.611 175.375 174.700 0.107 0.000 1.035 92 T CA 0.400 62.550 62.100 0.084 0.000 0.941 92 T CB 0.098 69.015 68.868 0.082 0.000 1.026 92 T HN 1.333 nan 8.240 nan 0.000 0.533 93 G N 0.101 108.978 108.800 0.127 0.000 2.659 93 G HA2 0.549 4.509 3.960 0.000 0.000 0.296 93 G HA3 0.549 4.509 3.960 0.000 0.000 0.296 93 G C -2.414 172.635 174.900 0.248 0.000 1.369 93 G CA -0.871 44.337 45.100 0.181 0.000 0.937 93 G HN 0.171 nan 8.290 nan 0.000 0.485 94 Y N 1.177 121.568 120.300 0.153 0.000 2.361 94 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 94 Y C -0.413 175.606 175.900 0.199 0.000 1.044 94 Y CA -1.518 56.671 58.100 0.148 0.000 1.085 94 Y CB 1.761 40.327 38.460 0.177 0.000 1.194 94 Y HN 0.653 nan 8.280 nan 0.000 0.438 95 R N 7.103 127.528 120.500 -0.124 0.000 2.229 95 R HA 0.610 4.950 4.340 0.000 0.000 0.328 95 R C -1.580 174.427 176.300 -0.488 0.000 1.009 95 R CA -0.322 55.630 56.100 -0.246 0.000 0.864 95 R CB 0.403 30.633 30.300 -0.115 0.000 1.085 95 R HN 0.567 nan 8.270 nan 0.000 0.453 96 F N 0.926 120.560 119.950 -0.527 0.000 2.640 96 F HA 0.679 5.206 4.527 0.000 0.000 0.324 96 F C -0.969 174.748 175.800 -0.138 0.000 1.077 96 F CA -1.141 56.608 58.000 -0.419 0.000 0.965 96 F CB 1.425 40.125 39.000 -0.501 0.000 1.351 96 F HN 0.435 nan 8.300 nan 0.000 0.487 97 S N 0.928 116.707 115.700 0.132 0.000 2.568 97 S HA 0.748 5.218 4.470 0.000 0.000 0.302 97 S C -0.922 173.812 174.600 0.223 0.000 1.082 97 S CA -0.766 57.485 58.200 0.085 0.000 1.009 97 S CB 1.428 64.710 63.200 0.137 0.000 1.069 97 S HN 0.717 nan 8.310 nan 0.000 0.500 98 I N 2.108 122.719 120.570 0.069 0.000 2.365 98 I HA 0.423 4.593 4.170 0.000 0.000 0.291 98 I C 0.611 176.894 176.117 0.276 0.000 1.004 98 I CA -0.638 60.606 61.300 -0.092 0.000 1.311 98 I CB 1.314 39.152 38.000 -0.270 0.000 1.401 98 I HN 0.892 nan 8.210 nan 0.000 0.491 99 A N 7.023 130.088 122.820 0.409 0.000 2.347 99 A HA 0.014 4.334 4.320 0.000 0.000 0.287 99 A C 0.695 178.565 177.584 0.477 0.000 1.199 99 A CA -0.397 51.911 52.037 0.451 0.000 0.851 99 A CB -0.036 19.221 19.000 0.429 0.000 1.118 99 A HN 0.971 nan 8.150 nan 0.000 0.525 100 W N 3.359 124.756 121.300 0.161 0.000 2.321 100 W HA -0.262 4.398 4.660 0.000 0.000 0.306 100 W C 2.109 178.637 176.519 0.014 0.000 1.217 100 W CA 2.476 59.719 57.345 -0.169 0.000 1.257 100 W CB -0.809 28.352 29.460 -0.498 0.000 1.145 100 W HN 0.789 nan 8.180 nan 0.000 0.509 101 S N -0.124 115.763 115.700 0.311 0.000 2.474 101 S HA -0.155 4.315 4.470 0.000 0.000 0.235 101 S C 1.976 176.702 174.600 0.210 0.000 0.997 101 S CA 1.145 59.455 58.200 0.184 0.000 0.949 101 S CB -0.461 62.800 63.200 0.103 0.000 0.766 101 S HN 0.434 nan 8.310 nan 0.000 0.517 102 R N 1.222 121.897 120.500 0.291 0.000 2.093 102 R HA 0.185 4.525 4.340 0.000 0.000 0.224 102 R C 2.301 178.791 176.300 0.316 0.000 1.101 102 R CA 1.429 57.694 56.100 0.274 0.000 0.979 102 R CB -0.233 30.276 30.300 0.349 0.000 0.877 102 R HN 0.734 nan 8.270 nan 0.000 0.441 103 I N -2.820 117.992 120.570 0.402 0.000 3.526 103 I HA 0.263 4.433 4.170 0.000 0.000 0.294 103 I C 0.255 176.558 176.117 0.310 0.000 1.229 103 I CA 0.332 61.858 61.300 0.376 0.000 1.408 103 I CB 0.611 38.882 38.000 0.453 0.000 1.127 103 I HN -0.113 nan 8.210 nan 0.000 0.439 104 I N 2.166 122.946 120.570 0.350 0.000 2.782 104 I HA 0.332 4.502 4.170 0.000 0.000 0.279 104 I C -2.084 174.176 176.117 0.239 0.000 1.247 104 I CA -1.497 59.986 61.300 0.305 0.000 1.062 104 I CB 1.152 39.388 38.000 0.393 0.000 1.421 104 I HN -0.191 nan 8.210 nan 0.000 0.558 105 P HA -0.116 nan 4.420 nan 0.000 0.218 105 P C 1.123 178.440 177.300 0.030 0.000 1.146 105 P CA 1.381 64.529 63.100 0.081 0.000 0.813 105 P CB 0.092 31.829 31.700 0.061 0.000 0.778 106 R N -1.574 118.956 120.500 0.051 0.000 2.356 106 R HA 0.272 4.612 4.340 0.000 0.000 0.234 106 R C 1.584 177.892 176.300 0.013 0.000 0.929 106 R CA 0.567 56.679 56.100 0.019 0.000 1.084 106 R CB -0.442 29.879 30.300 0.034 0.000 1.105 106 R HN 0.171 nan 8.270 nan 0.000 0.515 107 G N 1.768 110.580 108.800 0.020 0.000 4.039 107 G HA2 -0.410 3.550 3.960 0.000 0.000 0.220 107 G HA3 -0.410 3.550 3.960 0.000 0.000 0.220 107 G C 0.193 175.265 174.900 0.286 0.000 1.391 107 G CA 0.333 45.422 45.100 -0.019 0.000 0.920 107 G HN 0.363 nan 8.290 nan 0.000 0.599 108 K N 1.680 122.190 120.400 0.183 0.000 2.258 108 K HA 0.504 4.824 4.320 0.000 0.000 0.284 108 K C 1.584 178.291 176.600 0.179 0.000 1.051 108 K CA -0.070 56.338 56.287 0.202 0.000 0.923 108 K CB 0.773 33.355 32.500 0.136 0.000 1.046 108 K HN 0.379 nan 8.250 nan 0.000 0.474 109 R N 2.118 122.726 120.500 0.180 0.000 2.105 109 R HA -0.156 4.184 4.340 0.000 0.000 0.239 109 R C 1.637 177.994 176.300 0.094 0.000 1.135 109 R CA 2.327 58.508 56.100 0.135 0.000 0.967 109 R CB -0.132 30.223 30.300 0.093 0.000 0.861 109 R HN 0.805 nan 8.270 nan 0.000 0.442 110 S N -0.097 115.651 115.700 0.079 0.000 2.469 110 S HA -0.101 4.369 4.470 0.000 0.000 0.238 110 S C 1.605 176.239 174.600 0.058 0.000 0.998 110 S CA 0.752 58.987 58.200 0.059 0.000 0.957 110 S CB -0.216 63.014 63.200 0.049 0.000 0.764 110 S HN 0.419 nan 8.310 nan 0.000 0.514 111 R N 1.478 122.019 120.500 0.069 0.000 2.307 111 R HA 0.341 4.681 4.340 0.000 0.000 0.199 111 R C 1.037 177.375 176.300 0.062 0.000 1.000 111 R CA 0.406 56.542 56.100 0.060 0.000 1.023 111 R CB -0.300 30.036 30.300 0.060 0.000 0.908 111 R HN 0.578 nan 8.270 nan 0.000 0.473 112 G N 0.131 108.974 108.800 0.072 0.000 2.539 112 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 112 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 112 G C -0.732 174.225 174.900 0.094 0.000 1.258 112 G CA -0.541 44.602 45.100 0.072 0.000 0.846 112 G HN 0.157 nan 8.290 nan 0.000 0.647 113 V N -1.452 118.517 119.914 0.092 0.000 2.994 113 V HA 0.898 5.018 4.120 0.000 0.000 0.318 113 V C 0.247 176.409 176.094 0.113 0.000 1.085 113 V CA -1.004 61.365 62.300 0.115 0.000 0.998 113 V CB 2.126 34.013 31.823 0.105 0.000 1.063 113 V HN 1.267 nan 8.190 nan 0.000 0.447 114 N N 1.486 120.269 118.700 0.139 0.000 2.558 114 N HA 0.206 4.946 4.740 0.000 0.000 0.233 114 N C 0.624 176.223 175.510 0.149 0.000 1.038 114 N CA -0.052 53.078 53.050 0.133 0.000 0.934 114 N CB 1.107 39.677 38.487 0.138 0.000 1.175 114 N HN 0.912 nan 8.380 nan 0.000 0.512 115 E N 2.614 122.889 120.200 0.125 0.000 2.118 115 E HA -0.137 4.213 4.350 0.000 0.000 0.195 115 E C 0.981 177.676 176.600 0.159 0.000 0.992 115 E CA 1.464 57.945 56.400 0.135 0.000 0.804 115 E CB 0.252 30.017 29.700 0.108 0.000 0.741 115 E HN 0.398 nan 8.360 nan 0.000 0.458 116 K N -0.612 119.873 120.400 0.142 0.000 2.148 116 K HA 0.001 4.321 4.320 0.000 0.000 0.204 116 K C 2.068 178.784 176.600 0.194 0.000 1.050 116 K CA 1.078 57.458 56.287 0.155 0.000 0.942 116 K CB -0.785 31.794 32.500 0.132 0.000 0.724 116 K HN 0.282 nan 8.250 nan 0.000 0.446 117 G N 1.800 110.719 108.800 0.199 0.000 2.418 117 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 117 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 117 G C 1.540 176.651 174.900 0.352 0.000 1.158 117 G CA 0.311 45.560 45.100 0.249 0.000 0.771 117 G HN 0.123 nan 8.290 nan 0.000 0.545 118 I N 1.634 122.414 120.570 0.350 0.000 2.226 118 I HA -0.105 4.065 4.170 0.000 0.000 0.245 118 I C 2.147 178.452 176.117 0.313 0.000 1.100 118 I CA 1.316 62.855 61.300 0.400 0.000 1.374 118 I CB -0.789 37.349 38.000 0.231 0.000 1.057 118 I HN 0.106 nan 8.210 nan 0.000 0.413 119 D N -0.109 120.455 120.400 0.273 0.000 2.144 119 D HA -0.233 4.407 4.640 0.000 0.000 0.199 119 D C 2.031 178.370 176.300 0.065 0.000 0.984 119 D CA 1.003 55.146 54.000 0.239 0.000 0.834 119 D CB -0.452 40.454 40.800 0.176 0.000 0.955 119 D HN 0.367 nan 8.370 nan 0.000 0.465 120 Y N 0.452 120.674 120.300 -0.131 0.000 2.128 120 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 120 Y C 1.869 177.430 175.900 -0.566 0.000 1.154 120 Y CA 1.608 59.447 58.100 -0.434 0.000 1.149 120 Y CB -0.570 37.635 38.460 -0.425 0.000 0.976 120 Y HN -0.029 nan 8.280 nan 0.000 0.505 121 Y N -0.833 119.304 120.300 -0.272 0.000 2.263 121 Y HA -0.182 4.368 4.550 0.000 0.000 0.292 121 Y C 2.750 178.410 175.900 -0.399 0.000 1.130 121 Y CA 1.546 59.339 58.100 -0.513 0.000 1.179 121 Y CB -0.866 37.224 38.460 -0.616 0.000 0.998 121 Y HN 0.232 nan 8.280 nan 0.000 0.532 122 H N -0.882 118.226 119.070 0.064 0.000 2.352 122 H HA -0.113 4.443 4.556 0.000 0.000 0.299 122 H C 2.415 177.657 175.328 -0.144 0.000 1.097 122 H CA 1.368 57.471 56.048 0.092 0.000 1.311 122 H CB -0.800 29.057 29.762 0.158 0.000 1.377 122 H HN 0.435 nan 8.280 nan 0.000 0.504 123 G N 0.637 109.292 108.800 -0.242 0.000 2.408 123 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 123 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 123 G C 1.888 176.393 174.900 -0.657 0.000 1.150 123 G CA 0.653 45.467 45.100 -0.475 0.000 0.776 123 G HN 0.316 nan 8.290 nan 0.000 0.542 124 L N 0.855 121.546 121.223 -0.886 0.000 2.017 124 L HA 0.051 4.391 4.340 0.000 0.000 0.208 124 L C 2.661 179.391 176.870 -0.233 0.000 1.073 124 L CA 1.460 55.928 54.840 -0.619 0.000 0.745 124 L CB -0.523 41.044 42.059 -0.819 0.000 0.894 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 I N -0.986 119.484 120.570 -0.166 0.000 2.163 125 I HA -0.318 3.852 4.170 0.000 0.000 0.243 125 I C 2.426 178.569 176.117 0.042 0.000 1.085 125 I CA 1.518 62.827 61.300 0.015 0.000 1.347 125 I CB -0.515 37.535 38.000 0.083 0.000 1.044 125 I HN 0.230 nan 8.210 nan 0.000 0.408 126 S N 0.656 116.374 115.700 0.031 0.000 2.370 126 S HA -0.149 4.321 4.470 0.000 0.000 0.226 126 S C 2.105 176.742 174.600 0.061 0.000 1.033 126 S CA 1.487 59.717 58.200 0.049 0.000 1.011 126 S CB -0.772 62.451 63.200 0.039 0.000 0.852 126 S HN 0.661 nan 8.310 nan 0.000 0.457 127 G N 1.299 110.146 108.800 0.078 0.000 2.422 127 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 127 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 127 G C 1.337 176.294 174.900 0.095 0.000 1.140 127 G CA 0.443 45.626 45.100 0.139 0.000 0.775 127 G HN 0.417 nan 8.290 nan 0.000 0.545 128 L N -0.009 121.265 121.223 0.086 0.000 2.027 128 L HA 0.012 4.352 4.340 0.000 0.000 0.206 128 L C 2.810 179.724 176.870 0.074 0.000 1.074 128 L CA 0.772 55.664 54.840 0.087 0.000 0.745 128 L CB -0.343 41.802 42.059 0.142 0.000 0.898 128 L HN 0.158 nan 8.230 nan 0.000 0.433 129 I N -0.263 120.349 120.570 0.069 0.000 2.286 129 I HA -0.292 3.878 4.170 0.000 0.000 0.248 129 I C 2.431 178.575 176.117 0.045 0.000 1.115 129 I CA 1.345 62.678 61.300 0.055 0.000 1.392 129 I CB -0.228 37.803 38.000 0.052 0.000 1.065 129 I HN 0.194 nan 8.210 nan 0.000 0.418 130 K N 0.496 120.924 120.400 0.046 0.000 2.280 130 K HA -0.116 4.204 4.320 0.000 0.000 0.202 130 K C 1.355 177.972 176.600 0.028 0.000 1.047 130 K CA 0.839 57.148 56.287 0.037 0.000 0.942 130 K CB 0.125 32.650 32.500 0.042 0.000 0.739 130 K HN 0.103 nan 8.250 nan 0.000 0.457 131 K N -0.483 119.934 120.400 0.029 0.000 2.397 131 K HA 0.104 4.424 4.320 0.000 0.000 0.202 131 K C 0.539 177.152 176.600 0.021 0.000 1.022 131 K CA 0.460 56.757 56.287 0.017 0.000 1.141 131 K CB 1.069 33.573 32.500 0.007 0.000 0.857 131 K HN 0.304 nan 8.250 nan 0.000 0.514 132 G N 2.016 110.834 108.800 0.031 0.000 2.176 132 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 132 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 132 G C -0.002 174.925 174.900 0.046 0.000 1.024 132 G CA -0.024 45.096 45.100 0.034 0.000 0.755 132 G HN 0.307 nan 8.290 nan 0.000 0.507 133 I N 1.212 121.818 120.570 0.059 0.000 2.354 133 I HA 0.319 4.489 4.170 0.000 0.000 0.292 133 I C 0.556 176.733 176.117 0.100 0.000 0.989 133 I CA -0.628 60.725 61.300 0.087 0.000 1.188 133 I CB 1.760 39.818 38.000 0.098 0.000 1.342 133 I HN -0.009 nan 8.210 nan 0.000 0.457 134 T N 7.964 122.578 114.554 0.101 0.000 2.761 134 T HA 0.239 4.589 4.350 0.000 0.000 0.296 134 T C -2.389 172.360 174.700 0.082 0.000 0.934 134 T CA -1.043 61.085 62.100 0.047 0.000 1.091 134 T CB 0.476 69.341 68.868 -0.005 0.000 0.896 134 T HN 0.264 nan 8.240 nan 0.000 0.515 135 P HA 0.328 nan 4.420 nan 0.000 0.275 135 P C -0.892 176.234 177.300 -0.290 0.000 1.227 135 P CA -0.421 62.681 63.100 0.002 0.000 0.781 135 P CB 0.311 32.008 31.700 -0.006 0.000 0.906 136 F N 1.759 121.516 119.950 -0.322 0.000 2.434 136 F HA 0.295 4.822 4.527 0.000 0.000 0.355 136 F C -0.167 175.320 175.800 -0.521 0.000 1.115 136 F CA -0.712 57.068 58.000 -0.366 0.000 1.010 136 F CB 1.258 40.063 39.000 -0.324 0.000 1.234 136 F HN -0.060 nan 8.300 nan 0.000 0.439 137 V N 2.785 122.401 119.914 -0.497 0.000 2.357 137 V HA 0.353 4.473 4.120 0.000 0.000 0.284 137 V C -0.002 175.976 176.094 -0.195 0.000 1.018 137 V CA -0.718 61.176 62.300 -0.676 0.000 0.841 137 V CB 1.515 32.746 31.823 -0.985 0.000 0.991 137 V HN 0.693 nan 8.190 nan 0.000 0.437 138 T N 6.483 120.955 114.554 -0.136 0.000 2.749 138 T HA 0.353 4.704 4.350 0.000 0.000 0.295 138 T C 1.349 176.156 174.700 0.179 0.000 0.936 138 T CA -0.248 61.907 62.100 0.091 0.000 1.060 138 T CB 1.082 70.022 68.868 0.121 0.000 0.904 138 T HN 0.419 nan 8.240 nan 0.000 0.500 139 L N 1.977 123.375 121.223 0.292 0.000 2.093 139 L HA 0.152 4.492 4.340 0.000 0.000 0.208 139 L C 0.593 177.863 176.870 0.667 0.000 1.085 139 L CA 1.159 56.208 54.840 0.349 0.000 0.755 139 L CB 0.002 42.177 42.059 0.193 0.000 0.904 139 L HN 0.541 nan 8.230 nan 0.000 0.435 140 F N -0.956 119.257 119.950 0.438 0.000 2.771 140 F HA 0.283 4.810 4.527 0.000 0.000 0.365 140 F C -0.058 175.909 175.800 0.278 0.000 1.169 140 F CA -0.879 57.395 58.000 0.456 0.000 1.093 140 F CB 0.483 39.772 39.000 0.482 0.000 1.363 140 F HN -0.109 nan 8.300 nan 0.000 0.496 141 H N 6.351 125.255 119.070 -0.277 0.000 2.499 141 H HA 0.220 4.777 4.556 0.000 0.000 0.262 141 H C -0.459 174.496 175.328 -0.621 0.000 1.363 141 H CA 0.291 56.010 56.048 -0.547 0.000 1.072 141 H CB 0.033 29.595 29.762 -0.334 0.000 1.602 141 H HN 0.732 nan 8.280 nan 0.000 0.526 142 W N -0.175 120.444 121.300 -1.134 0.000 1.128 142 W HA -0.238 4.422 4.660 0.000 0.000 0.234 142 W C -0.108 176.249 176.519 -0.269 0.000 0.970 142 W CA 0.769 57.620 57.345 -0.823 0.000 0.378 142 W CB -1.971 27.296 29.460 -0.322 0.000 1.973 142 W HN 0.596 nan 8.180 nan 0.000 1.173 143 D N 1.583 122.023 120.400 0.067 0.000 2.713 143 D HA 0.350 4.990 4.640 0.000 0.000 0.229 143 D C 0.282 176.826 176.300 0.406 0.000 1.136 143 D CA -0.203 54.003 54.000 0.343 0.000 1.010 143 D CB -0.307 40.710 40.800 0.362 0.000 1.084 143 D HN 0.123 nan 8.370 nan 0.000 0.495 144 L N 1.356 122.869 121.223 0.483 0.000 2.416 144 L HA 0.265 4.605 4.340 0.000 0.000 0.272 144 L C -2.363 174.450 176.870 -0.096 0.000 1.161 144 L CA -1.405 53.588 54.840 0.256 0.000 0.845 144 L CB 0.398 42.617 42.059 0.266 0.000 1.119 144 L HN -0.036 nan 8.230 nan 0.000 0.464 145 P HA -0.050 nan 4.420 nan 0.000 0.261 145 P C -0.223 176.916 177.300 -0.269 0.000 1.173 145 P CA 0.251 63.140 63.100 -0.351 0.000 0.760 145 P CB 0.567 31.927 31.700 -0.568 0.000 0.783 146 Q N 3.331 123.028 119.800 -0.173 0.000 2.135 146 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 146 Q C 1.987 177.869 176.000 -0.197 0.000 0.981 146 Q CA 2.463 58.170 55.803 -0.160 0.000 0.856 146 Q CB -1.203 27.460 28.738 -0.126 0.000 0.902 146 Q HN 0.451 nan 8.270 nan 0.000 0.425 147 T N -0.546 113.890 114.554 -0.196 0.000 2.737 147 T HA -0.152 4.198 4.350 0.000 0.000 0.269 147 T C 1.572 176.097 174.700 -0.291 0.000 1.040 147 T CA 1.596 63.578 62.100 -0.197 0.000 1.142 147 T CB -0.208 68.569 68.868 -0.151 0.000 0.861 147 T HN 0.367 nan 8.240 nan 0.000 0.456 148 L N 0.284 121.269 121.223 -0.396 0.000 2.093 148 L HA -0.032 4.308 4.340 0.000 0.000 0.208 148 L C 2.909 179.350 176.870 -0.716 0.000 1.085 148 L CA 1.355 55.797 54.840 -0.664 0.000 0.755 148 L CB -0.616 41.066 42.059 -0.629 0.000 0.904 148 L HN 0.286 nan 8.230 nan 0.000 0.435 149 Q N 0.336 119.905 119.800 -0.386 0.000 2.124 149 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 149 Q C 1.690 177.575 176.000 -0.191 0.000 0.977 149 Q CA 1.697 57.366 55.803 -0.224 0.000 0.850 149 Q CB 0.004 28.669 28.738 -0.122 0.000 0.901 149 Q HN 0.380 nan 8.270 nan 0.000 0.429 150 D N -0.571 119.705 120.400 -0.207 0.000 2.234 150 D HA -0.075 4.565 4.640 0.000 0.000 0.205 150 D C 1.393 177.617 176.300 -0.127 0.000 0.962 150 D CA 0.658 54.571 54.000 -0.145 0.000 0.855 150 D CB 0.080 40.797 40.800 -0.137 0.000 0.951 150 D HN 0.427 nan 8.370 nan 0.000 0.500 151 E N -0.451 119.625 120.200 -0.206 0.000 2.046 151 E HA -0.135 4.215 4.350 0.000 0.000 0.190 151 E C 0.706 177.311 176.600 0.007 0.000 0.982 151 E CA 0.874 57.211 56.400 -0.106 0.000 0.800 151 E CB 0.126 29.757 29.700 -0.114 0.000 0.756 151 E HN 0.471 nan 8.360 nan 0.000 0.449 152 Y N -2.817 117.477 120.300 -0.010 0.000 2.888 152 Y HA 0.385 4.935 4.550 0.000 0.000 0.260 152 Y C -0.520 175.399 175.900 0.033 0.000 1.113 152 Y CA -0.586 57.516 58.100 0.003 0.000 1.237 152 Y CB -0.041 38.406 38.460 -0.022 0.000 1.307 152 Y HN -0.209 nan 8.280 nan 0.000 0.580 153 E N 1.014 121.240 120.200 0.044 0.000 2.513 153 E HA -0.198 4.152 4.350 0.000 0.000 0.257 153 E C 1.311 178.030 176.600 0.199 0.000 1.098 153 E CA 1.245 57.729 56.400 0.139 0.000 0.752 153 E CB -1.477 28.354 29.700 0.218 0.000 1.324 153 E HN 1.085 nan 8.360 nan 0.000 0.403 154 G N 0.214 109.020 108.800 0.009 0.000 2.651 154 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 154 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 154 G C 0.637 175.662 174.900 0.208 0.000 1.258 154 G CA 0.580 45.718 45.100 0.063 0.000 1.002 154 G HN 0.248 nan 8.290 nan 0.000 0.551 155 F N 0.473 120.517 119.950 0.156 0.000 2.722 155 F HA 0.186 4.713 4.527 0.000 0.000 0.298 155 F C 2.515 178.400 175.800 0.141 0.000 1.175 155 F CA 1.077 59.136 58.000 0.098 0.000 1.462 155 F CB -0.126 38.871 39.000 -0.005 0.000 1.111 155 F HN 0.240 nan 8.300 nan 0.000 0.592 156 L N -0.548 120.832 121.223 0.261 0.000 2.275 156 L HA -0.046 4.294 4.340 0.000 0.000 0.215 156 L C 0.682 177.744 176.870 0.321 0.000 1.119 156 L CA 1.446 56.415 54.840 0.215 0.000 0.790 156 L CB -0.362 41.834 42.059 0.228 0.000 0.919 156 L HN -0.036 nan 8.230 nan 0.000 0.443 157 D N -1.504 119.006 120.400 0.184 0.000 2.342 157 D HA 0.249 4.889 4.640 0.000 0.000 0.243 157 D C -2.027 173.965 176.300 -0.513 0.000 1.019 157 D CA -1.855 52.111 54.000 -0.057 0.000 0.864 157 D CB 2.463 43.258 40.800 -0.009 0.000 1.315 157 D HN -0.132 nan 8.370 nan 0.000 0.468 158 P HA -0.071 nan 4.420 nan 0.000 0.230 158 P C 0.930 177.955 177.300 -0.458 0.000 1.158 158 P CA 0.818 63.524 63.100 -0.657 0.000 0.769 158 P CB 0.409 31.912 31.700 -0.330 0.000 0.807 159 Q N -0.740 118.725 119.800 -0.557 0.000 2.297 159 Q HA -0.144 4.196 4.340 0.000 0.000 0.208 159 Q C 1.971 177.629 176.000 -0.571 0.000 0.981 159 Q CA 0.666 56.067 55.803 -0.671 0.000 0.876 159 Q CB -0.665 27.369 28.738 -1.172 0.000 0.921 159 Q HN 0.182 nan 8.270 nan 0.000 0.446 160 I N 0.481 120.756 120.570 -0.492 0.000 2.423 160 I HA -0.256 3.914 4.170 0.000 0.000 0.254 160 I C 1.647 177.672 176.117 -0.153 0.000 1.151 160 I CA 1.173 62.312 61.300 -0.268 0.000 1.421 160 I CB -0.014 37.620 38.000 -0.610 0.000 1.079 160 I HN 0.190 nan 8.210 nan 0.000 0.431 161 I N 0.159 120.639 120.570 -0.150 0.000 2.142 161 I HA -0.293 3.877 4.170 0.000 0.000 0.240 161 I C 1.953 178.100 176.117 0.049 0.000 1.078 161 I CA 1.558 62.853 61.300 -0.009 0.000 1.343 161 I CB -0.549 37.438 38.000 -0.021 0.000 1.046 161 I HN 0.172 nan 8.210 nan 0.000 0.405 162 D N 0.477 120.874 120.400 -0.004 0.000 2.183 162 D HA -0.144 4.496 4.640 0.000 0.000 0.203 162 D C 1.767 178.106 176.300 0.066 0.000 0.969 162 D CA 1.018 55.028 54.000 0.016 0.000 0.842 162 D CB -0.284 40.509 40.800 -0.012 0.000 0.957 162 D HN 0.274 nan 8.370 nan 0.000 0.484 163 D N -0.298 120.180 120.400 0.129 0.000 2.144 163 D HA -0.119 4.521 4.640 0.000 0.000 0.200 163 D C 1.768 178.269 176.300 0.335 0.000 0.978 163 D CA 0.322 54.489 54.000 0.277 0.000 0.833 163 D CB -0.283 40.749 40.800 0.387 0.000 0.961 163 D HN 0.152 nan 8.370 nan 0.000 0.470 164 F N 2.019 122.038 119.950 0.116 0.000 2.146 164 F HA -0.095 4.432 4.527 0.000 0.000 0.298 164 F C 2.165 177.872 175.800 -0.155 0.000 1.096 164 F CA 1.256 59.205 58.000 -0.084 0.000 1.275 164 F CB -0.098 38.899 39.000 -0.005 0.000 1.008 164 F HN -0.209 nan 8.300 nan 0.000 0.480 165 K N 0.050 120.373 120.400 -0.128 0.000 2.057 165 K HA -0.190 4.130 4.320 0.000 0.000 0.207 165 K C 1.719 178.157 176.600 -0.269 0.000 1.049 165 K CA 1.944 58.084 56.287 -0.245 0.000 0.931 165 K CB -0.311 32.144 32.500 -0.075 0.000 0.714 165 K HN 0.188 nan 8.250 nan 0.000 0.440 166 D N -0.310 120.006 120.400 -0.140 0.000 2.144 166 D HA -0.172 4.468 4.640 0.000 0.000 0.200 166 D C 1.706 177.884 176.300 -0.203 0.000 0.978 166 D CA 0.886 54.818 54.000 -0.114 0.000 0.833 166 D CB -0.321 40.477 40.800 -0.004 0.000 0.961 166 D HN 0.304 nan 8.370 nan 0.000 0.470 167 Y N 1.895 121.934 120.300 -0.435 0.000 2.145 167 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 167 Y C 2.226 177.674 175.900 -0.754 0.000 1.145 167 Y CA 1.681 59.392 58.100 -0.648 0.000 1.148 167 Y CB -0.603 37.109 38.460 -1.247 0.000 0.981 167 Y HN -0.063 nan 8.280 nan 0.000 0.507 168 A N 0.189 122.268 122.820 -1.235 0.000 1.933 168 A HA -0.227 4.093 4.320 0.000 0.000 0.218 168 A C 2.103 178.740 177.584 -1.578 0.000 1.175 168 A CA 1.957 53.020 52.037 -1.623 0.000 0.628 168 A CB -1.134 16.971 19.000 -1.492 0.000 0.814 168 A HN 0.636 nan 8.150 nan 0.000 0.444 169 D N -0.003 119.898 120.400 -0.832 0.000 2.123 169 D HA -0.180 4.460 4.640 0.000 0.000 0.196 169 D C 1.787 177.817 176.300 -0.451 0.000 0.992 169 D CA 1.597 55.330 54.000 -0.446 0.000 0.833 169 D CB -0.410 40.311 40.800 -0.132 0.000 0.954 169 D HN 0.274 nan 8.370 nan 0.000 0.455 170 L N 0.527 121.492 121.223 -0.430 0.000 2.042 170 L HA -0.153 4.187 4.340 0.000 0.000 0.210 170 L C 2.565 179.165 176.870 -0.451 0.000 1.076 170 L CA 1.700 56.343 54.840 -0.328 0.000 0.749 170 L CB -0.842 41.091 42.059 -0.210 0.000 0.893 170 L HN 0.186 nan 8.230 nan 0.000 0.432 171 C N -0.731 118.169 119.300 -0.665 0.000 2.432 171 C HA -0.150 4.310 4.460 0.000 0.000 0.277 171 C C 2.509 177.261 174.990 -0.397 0.000 1.249 171 C CA 0.575 59.306 59.018 -0.480 0.000 1.725 171 C CB -1.338 25.961 27.740 -0.735 0.000 2.028 171 C HN 0.575 nan 8.230 nan 0.000 0.477 172 F N 1.278 120.791 119.950 -0.729 0.000 2.134 172 F HA -0.100 4.427 4.527 0.000 0.000 0.299 172 F C 2.441 177.944 175.800 -0.495 0.000 1.097 172 F CA 1.535 59.047 58.000 -0.814 0.000 1.264 172 F CB -1.379 36.680 39.000 -1.569 0.000 1.001 172 F HN 0.382 nan 8.300 nan 0.000 0.479 173 E N 0.248 120.312 120.200 -0.226 0.000 2.077 173 E HA -0.193 4.157 4.350 0.000 0.000 0.193 173 E C 1.937 178.515 176.600 -0.037 0.000 0.989 173 E CA 1.404 57.829 56.400 0.042 0.000 0.800 173 E CB 0.045 29.772 29.700 0.045 0.000 0.746 173 E HN 0.300 nan 8.360 nan 0.000 0.452 174 E N -0.711 119.318 120.200 -0.285 0.000 2.170 174 E HA -0.074 4.276 4.350 0.000 0.000 0.191 174 E C 1.439 177.836 176.600 -0.339 0.000 0.981 174 E CA 0.747 56.867 56.400 -0.467 0.000 0.830 174 E CB 0.102 29.108 29.700 -1.156 0.000 0.775 174 E HN 0.361 nan 8.360 nan 0.000 0.470 175 F N -0.972 119.116 119.950 0.230 0.000 2.746 175 F HA 0.316 4.843 4.527 0.000 0.000 0.313 175 F C 2.079 178.074 175.800 0.326 0.000 1.095 175 F CA 0.072 58.240 58.000 0.280 0.000 1.224 175 F CB -0.283 38.878 39.000 0.268 0.000 1.060 175 F HN -0.040 nan 8.300 nan 0.000 0.584 176 G N -0.080 109.027 108.800 0.511 0.000 2.559 176 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 176 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 176 G C 1.245 176.308 174.900 0.272 0.000 1.126 176 G CA 0.686 46.088 45.100 0.503 0.000 0.778 176 G HN 0.153 nan 8.290 nan 0.000 0.543 177 D N 0.462 120.997 120.400 0.226 0.000 2.218 177 D HA -0.030 4.610 4.640 0.000 0.000 0.204 177 D C 2.316 178.689 176.300 0.122 0.000 0.976 177 D CA 1.022 55.115 54.000 0.155 0.000 0.853 177 D CB 0.271 41.159 40.800 0.148 0.000 0.939 177 D HN 0.311 nan 8.370 nan 0.000 0.481 178 S N -0.735 115.053 115.700 0.147 0.000 2.564 178 S HA 0.104 4.574 4.470 0.000 0.000 0.231 178 S C 0.754 175.359 174.600 0.009 0.000 1.067 178 S CA -0.313 57.940 58.200 0.089 0.000 0.908 178 S CB 1.467 64.745 63.200 0.129 0.000 0.809 178 S HN -0.070 nan 8.310 nan 0.000 0.491 179 V N 3.674 123.571 119.914 -0.029 0.000 2.461 179 V HA 0.318 4.438 4.120 0.000 0.000 0.275 179 V C 0.479 176.378 176.094 -0.326 0.000 1.047 179 V CA 0.006 62.114 62.300 -0.320 0.000 0.955 179 V CB 1.321 32.709 31.823 -0.724 0.000 0.988 179 V HN 0.168 nan 8.190 nan 0.000 0.471 180 K N 3.684 123.839 120.400 -0.408 0.000 2.402 180 K HA 0.267 4.587 4.320 0.000 0.000 0.204 180 K C -0.820 175.315 176.600 -0.776 0.000 1.056 180 K CA 0.211 56.233 56.287 -0.441 0.000 1.069 180 K CB 0.671 32.924 32.500 -0.412 0.000 0.888 180 K HN 0.627 nan 8.250 nan 0.000 0.546 181 Y N -0.429 119.473 120.300 -0.663 0.000 2.329 181 Y HA 0.315 4.865 4.550 0.000 0.000 0.328 181 Y C -0.890 174.702 175.900 -0.514 0.000 0.992 181 Y CA -1.001 56.740 58.100 -0.597 0.000 1.151 181 Y CB 1.206 38.920 38.460 -1.243 0.000 1.150 181 Y HN -0.107 nan 8.280 nan 0.000 0.450 182 W N 4.753 126.077 121.300 0.039 0.000 2.702 182 W HA 0.708 5.368 4.660 0.000 0.000 0.331 182 W C -1.397 175.172 176.519 0.083 0.000 1.049 182 W CA -0.787 56.545 57.345 -0.022 0.000 1.230 182 W CB 1.512 30.840 29.460 -0.220 0.000 1.408 182 W HN 0.110 nan 8.180 nan 0.000 0.492 183 L N 2.800 124.224 121.223 0.336 0.000 2.329 183 L HA 0.380 4.720 4.340 0.000 0.000 0.279 183 L C 1.228 178.249 176.870 0.253 0.000 1.014 183 L CA -0.402 54.575 54.840 0.229 0.000 0.814 183 L CB 1.151 43.323 42.059 0.187 0.000 1.257 183 L HN 0.735 nan 8.230 nan 0.000 0.424 184 T N 0.718 115.427 114.554 0.258 0.000 2.764 184 T HA 0.244 4.594 4.350 0.000 0.000 0.243 184 T C 0.805 175.770 174.700 0.442 0.000 1.065 184 T CA 0.465 62.801 62.100 0.394 0.000 1.219 184 T CB 0.048 69.217 68.868 0.502 0.000 0.918 184 T HN 0.309 nan 8.240 nan 0.000 0.409 185 I N 2.337 123.087 120.570 0.301 0.000 2.433 185 I HA 0.380 4.550 4.170 0.000 0.000 0.292 185 I C -0.559 175.587 176.117 0.048 0.000 1.001 185 I CA -0.995 60.443 61.300 0.230 0.000 1.119 185 I CB 1.699 39.764 38.000 0.109 0.000 1.289 185 I HN 0.238 nan 8.210 nan 0.000 0.438 186 N N 5.632 124.297 118.700 -0.059 0.000 2.468 186 N HA 0.033 4.773 4.740 0.000 0.000 0.265 186 N C -0.636 174.806 175.510 -0.113 0.000 1.199 186 N CA 0.439 53.312 53.050 -0.296 0.000 0.928 186 N CB 0.390 38.244 38.487 -1.054 0.000 1.059 186 N HN 0.496 nan 8.380 nan 0.000 0.467 187 Q N 2.099 121.815 119.800 -0.140 0.000 2.397 187 Q HA -0.222 4.118 4.340 0.000 0.000 0.362 187 Q C 0.598 176.472 176.000 -0.210 0.000 1.324 187 Q CA 0.123 55.864 55.803 -0.104 0.000 1.063 187 Q CB -0.945 27.819 28.738 0.043 0.000 1.185 187 Q HN 0.722 nan 8.270 nan 0.000 0.305 188 L N 0.468 121.405 121.223 -0.476 0.000 2.129 188 L HA -0.259 4.081 4.340 0.000 0.000 0.212 188 L C 2.013 178.229 176.870 -1.089 0.000 1.087 188 L CA 2.061 56.353 54.840 -0.913 0.000 0.757 188 L CB -0.463 40.696 42.059 -1.501 0.000 0.896 188 L HN 0.648 nan 8.230 nan 0.000 0.434 189 Y N 0.102 119.830 120.300 -0.953 0.000 2.274 189 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 189 Y C 2.665 178.346 175.900 -0.364 0.000 1.145 189 Y CA 1.624 59.395 58.100 -0.548 0.000 1.203 189 Y CB 0.012 38.212 38.460 -0.434 0.000 0.984 189 Y HN 0.095 nan 8.280 nan 0.000 0.533 190 S N -0.709 114.848 115.700 -0.240 0.000 2.345 190 S HA -0.170 4.300 4.470 0.000 0.000 0.220 190 S C 2.071 176.345 174.600 -0.543 0.000 1.031 190 S CA 1.453 59.465 58.200 -0.314 0.000 0.996 190 S CB -0.702 62.310 63.200 -0.313 0.000 0.882 190 S HN 0.303 nan 8.310 nan 0.000 0.445 191 V N 3.037 122.568 119.914 -0.637 0.000 2.295 191 V HA -0.092 4.028 4.120 0.000 0.000 0.246 191 V C -0.797 175.132 176.094 -0.275 0.000 1.049 191 V CA 1.654 63.635 62.300 -0.532 0.000 1.024 191 V CB -1.845 29.691 31.823 -0.478 0.000 0.648 191 V HN 0.320 nan 8.190 nan 0.000 0.447 192 P HA -0.175 nan 4.420 nan 0.000 0.215 192 P C 1.977 179.170 177.300 -0.178 0.000 1.157 192 P CA 2.574 65.528 63.100 -0.243 0.000 0.874 192 P CB -0.279 31.221 31.700 -0.333 0.000 0.790 193 T N -3.188 111.184 114.554 -0.304 0.000 2.894 193 T HA 0.035 4.385 4.350 0.000 0.000 0.258 193 T C 1.875 176.466 174.700 -0.182 0.000 1.043 193 T CA 0.650 62.597 62.100 -0.255 0.000 1.141 193 T CB -0.543 68.068 68.868 -0.428 0.000 0.873 193 T HN 0.041 nan 8.240 nan 0.000 0.449 194 R N 0.703 121.067 120.500 -0.226 0.000 2.140 194 R HA 0.282 4.622 4.340 0.000 0.000 0.213 194 R C 2.888 179.015 176.300 -0.287 0.000 1.059 194 R CA 0.818 56.791 56.100 -0.213 0.000 1.000 194 R CB -0.380 29.782 30.300 -0.231 0.000 0.910 194 R HN 0.521 nan 8.270 nan 0.000 0.455 195 G N -0.717 107.886 108.800 -0.329 0.000 2.453 195 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 195 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 195 G C 0.656 175.265 174.900 -0.486 0.000 1.147 195 G CA 0.404 45.233 45.100 -0.452 0.000 0.802 195 G HN 0.262 nan 8.290 nan 0.000 0.535 196 Y N -0.576 119.570 120.300 -0.257 0.000 2.563 196 Y HA 0.351 4.901 4.550 0.000 0.000 0.250 196 Y C 2.123 177.914 175.900 -0.181 0.000 1.126 196 Y CA -0.144 57.836 58.100 -0.201 0.000 1.231 196 Y CB 0.987 39.351 38.460 -0.161 0.000 1.288 196 Y HN 0.166 nan 8.280 nan 0.000 0.537 197 G N -0.440 108.322 108.800 -0.064 0.000 2.710 197 G HA2 -0.053 3.907 3.960 0.000 0.000 0.215 197 G HA3 -0.053 3.907 3.960 0.000 0.000 0.215 197 G C 1.512 176.352 174.900 -0.101 0.000 1.345 197 G CA 0.652 45.697 45.100 -0.091 0.000 0.812 197 G HN 0.229 nan 8.290 nan 0.000 0.606 198 S N -0.105 115.536 115.700 -0.099 0.000 2.503 198 S HA 0.440 4.910 4.470 0.000 0.000 0.217 198 S C 1.672 176.214 174.600 -0.097 0.000 0.999 198 S CA 1.239 59.392 58.200 -0.078 0.000 0.914 198 S CB 0.294 63.470 63.200 -0.040 0.000 0.782 198 S HN 1.773 nan 8.310 nan 0.000 0.520 199 A N 0.675 123.404 122.820 -0.152 0.000 2.860 199 A HA -0.153 4.167 4.320 0.000 0.000 0.267 199 A C 1.075 178.604 177.584 -0.092 0.000 1.421 199 A CA 1.115 53.039 52.037 -0.188 0.000 0.831 199 A CB -2.668 16.215 19.000 -0.195 0.000 1.041 199 A HN 0.589 nan 8.150 nan 0.000 0.623 200 L N -1.136 120.046 121.223 -0.069 0.000 2.217 200 L HA 0.052 4.392 4.340 0.000 0.000 0.211 200 L C 0.618 177.506 176.870 0.030 0.000 1.107 200 L CA 0.980 55.852 54.840 0.053 0.000 0.783 200 L CB -0.139 41.956 42.059 0.060 0.000 0.919 200 L HN 0.475 nan 8.230 nan 0.000 0.442 201 D N -0.917 119.259 120.400 -0.374 0.000 2.423 201 D HA 0.471 5.111 4.640 0.000 0.000 0.235 201 D C -0.207 175.055 176.300 -1.731 0.000 1.011 201 D CA -0.392 53.138 54.000 -0.784 0.000 0.963 201 D CB 1.437 41.981 40.800 -0.426 0.000 1.349 201 D HN -0.035 nan 8.370 nan 0.000 0.508 202 A N 1.526 122.874 122.820 -2.454 0.000 2.531 202 A HA 0.252 4.572 4.320 0.000 0.000 0.236 202 A C -1.439 175.554 177.584 -0.985 0.000 1.062 202 A CA -0.431 50.480 52.037 -1.875 0.000 0.760 202 A CB 0.004 17.845 19.000 -1.933 0.000 0.995 202 A HN 0.450 nan 8.150 nan 0.000 0.501 203 P HA 0.100 nan 4.420 nan 0.000 0.245 203 P C 0.733 177.874 177.300 -0.265 0.000 1.206 203 P CA 1.094 63.921 63.100 -0.456 0.000 0.781 203 P CB 0.198 31.738 31.700 -0.268 0.000 0.994 204 G N 0.526 109.023 108.800 -0.506 0.000 2.255 204 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 204 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 204 G C -0.206 174.503 174.900 -0.317 0.000 1.083 204 G CA -0.585 44.360 45.100 -0.258 0.000 0.826 204 G HN 0.327 nan 8.290 nan 0.000 0.493 205 R N -0.673 119.526 120.500 -0.501 0.000 2.540 205 R HA 0.817 5.157 4.340 0.000 0.000 0.287 205 R C 0.626 176.733 176.300 -0.321 0.000 0.980 205 R CA 0.184 55.968 56.100 -0.528 0.000 0.966 205 R CB 1.504 31.450 30.300 -0.591 0.000 1.106 205 R HN 0.965 nan 8.270 nan 0.000 0.480 206 c N -1.569 116.883 118.600 -0.247 0.000 3.249 206 c HA 0.468 5.038 4.570 0.000 0.000 0.350 206 c C -0.334 173.689 174.090 -0.112 0.000 1.431 206 c CA -1.098 55.142 56.329 -0.149 0.000 1.209 206 c CB 1.178 43.606 42.510 -0.137 0.000 1.546 206 c HN 0.719 nan 8.230 nan 0.000 0.450 207 S N 2.171 117.828 115.700 -0.072 0.000 2.576 207 S HA 0.344 4.814 4.470 0.000 0.000 0.276 207 S C -1.634 172.936 174.600 -0.049 0.000 1.339 207 S CA -0.165 58.007 58.200 -0.048 0.000 1.039 207 S CB 1.039 64.225 63.200 -0.023 0.000 0.902 207 S HN 0.760 nan 8.310 nan 0.000 0.516 208 P HA -0.128 nan 4.420 nan 0.000 0.216 208 P C 1.605 178.892 177.300 -0.022 0.000 1.153 208 P CA 1.407 64.490 63.100 -0.028 0.000 0.858 208 P CB -0.224 31.467 31.700 -0.016 0.000 0.789 209 T N -4.587 109.957 114.554 -0.017 0.000 3.088 209 T HA 0.037 4.387 4.350 0.000 0.000 0.259 209 T C 1.678 176.367 174.700 -0.017 0.000 1.122 209 T CA 0.312 62.404 62.100 -0.012 0.000 1.095 209 T CB -1.124 67.741 68.868 -0.006 0.000 0.930 209 T HN -0.145 nan 8.240 nan 0.000 0.508 210 V N 1.370 121.268 119.914 -0.027 0.000 2.323 210 V HA 0.076 4.196 4.120 0.000 0.000 0.244 210 V C 0.828 176.900 176.094 -0.036 0.000 1.041 210 V CA 1.644 63.923 62.300 -0.035 0.000 1.025 210 V CB -0.309 31.484 31.823 -0.049 0.000 0.656 210 V HN 0.604 nan 8.190 nan 0.000 0.451 211 D N -1.946 118.427 120.400 -0.045 0.000 2.470 211 D HA 0.252 4.892 4.640 0.000 0.000 0.233 211 D C -2.430 173.845 176.300 -0.042 0.000 1.372 211 D CA -1.607 52.364 54.000 -0.047 0.000 0.994 211 D CB 2.044 42.802 40.800 -0.071 0.000 1.377 211 D HN -0.018 nan 8.370 nan 0.000 0.586 212 P HA -0.020 nan 4.420 nan 0.000 0.225 212 P C 1.028 178.335 177.300 0.011 0.000 1.148 212 P CA 0.646 63.742 63.100 -0.005 0.000 0.779 212 P CB 0.454 32.157 31.700 0.004 0.000 0.780 213 S N -1.672 114.030 115.700 0.005 0.000 2.489 213 S HA -0.038 4.432 4.470 0.000 0.000 0.228 213 S C 0.895 175.519 174.600 0.040 0.000 0.995 213 S CA 0.202 58.435 58.200 0.055 0.000 0.934 213 S CB -0.825 62.400 63.200 0.043 0.000 0.771 213 S HN 0.215 nan 8.310 nan 0.000 0.522 214 c N 2.675 121.233 118.600 -0.069 0.000 2.634 214 c HA 0.034 4.604 4.570 0.000 0.000 0.417 214 c C 1.905 176.014 174.090 0.031 0.000 1.334 214 c CA -0.544 55.721 56.329 -0.107 0.000 1.829 214 c CB -1.177 41.216 42.510 -0.195 0.000 2.665 214 c HN 0.728 nan 8.230 nan 0.000 0.614 215 Y N 1.325 121.655 120.300 0.051 0.000 2.457 215 Y HA 0.423 4.973 4.550 0.000 0.000 0.292 215 Y C 0.721 176.634 175.900 0.022 0.000 1.125 215 Y CA 0.699 58.838 58.100 0.066 0.000 1.254 215 Y CB -0.281 38.239 38.460 0.100 0.000 1.012 215 Y HN 0.790 nan 8.280 nan 0.000 0.555 216 A N -0.876 121.687 122.820 -0.429 0.000 2.515 216 A HA 0.727 5.047 4.320 0.000 0.000 0.292 216 A C -0.283 177.087 177.584 -0.357 0.000 1.065 216 A CA -0.303 51.548 52.037 -0.310 0.000 0.641 216 A CB 0.504 19.354 19.000 -0.250 0.000 1.306 216 A HN 1.144 nan 8.150 nan 0.000 0.441 217 G N -0.266 108.421 108.800 -0.188 0.000 2.359 217 G HA2 0.479 4.439 3.960 0.000 0.000 0.303 217 G HA3 0.479 4.439 3.960 0.000 0.000 0.303 217 G C -1.682 173.182 174.900 -0.060 0.000 1.293 217 G CA 0.043 45.065 45.100 -0.131 0.000 0.964 217 G HN 1.966 nan 8.290 nan 0.000 0.531 218 N N -0.686 117.997 118.700 -0.028 0.000 2.812 218 N HA 0.322 5.062 4.740 0.000 0.000 0.262 218 N C 0.722 176.235 175.510 0.004 0.000 1.241 218 N CA 0.214 53.262 53.050 -0.004 0.000 0.854 218 N CB 1.440 39.934 38.487 0.013 0.000 1.506 218 N HN 0.432 nan 8.380 nan 0.000 0.576 219 S N 0.664 116.356 115.700 -0.015 0.000 2.474 219 S HA -0.044 4.426 4.470 0.000 0.000 0.235 219 S C 1.509 176.092 174.600 -0.028 0.000 0.997 219 S CA 0.785 58.963 58.200 -0.037 0.000 0.949 219 S CB 0.198 63.358 63.200 -0.067 0.000 0.766 219 S HN 0.568 nan 8.310 nan 0.000 0.517 220 S N 0.855 116.587 115.700 0.053 0.000 2.425 220 S HA -0.032 4.438 4.470 0.000 0.000 0.225 220 S C 2.234 176.953 174.600 0.199 0.000 1.024 220 S CA 1.312 59.618 58.200 0.177 0.000 0.951 220 S CB -0.069 63.291 63.200 0.268 0.000 0.796 220 S HN 0.852 nan 8.310 nan 0.000 0.498 221 T N -0.490 114.138 114.554 0.124 0.000 3.056 221 T HA 0.247 4.597 4.350 0.000 0.000 0.241 221 T C 1.419 176.171 174.700 0.087 0.000 1.006 221 T CA 0.005 62.187 62.100 0.136 0.000 1.115 221 T CB -0.269 68.639 68.868 0.066 0.000 0.939 221 T HN 0.201 nan 8.240 nan 0.000 0.462 222 E N 2.228 122.445 120.200 0.029 0.000 2.150 222 E HA -0.022 4.328 4.350 0.000 0.000 0.193 222 E C -0.716 175.816 176.600 -0.114 0.000 0.985 222 E CA 1.096 57.485 56.400 -0.019 0.000 0.814 222 E CB -1.046 28.696 29.700 0.071 0.000 0.752 222 E HN 0.457 nan 8.360 nan 0.000 0.466 223 P HA -0.181 nan 4.420 nan 0.000 0.216 223 P C 0.735 177.956 177.300 -0.132 0.000 1.150 223 P CA 1.279 64.264 63.100 -0.193 0.000 0.843 223 P CB -0.089 31.455 31.700 -0.260 0.000 0.787 224 Y N -1.208 119.151 120.300 0.098 0.000 2.263 224 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 224 Y C 2.337 178.223 175.900 -0.024 0.000 1.130 224 Y CA 0.733 58.891 58.100 0.098 0.000 1.179 224 Y CB -1.261 37.150 38.460 -0.081 0.000 0.998 224 Y HN -0.098 nan 8.280 nan 0.000 0.532 225 I N -1.107 119.459 120.570 -0.008 0.000 2.179 225 I HA -0.272 3.898 4.170 0.000 0.000 0.242 225 I C 2.153 178.092 176.117 -0.297 0.000 1.088 225 I CA 1.100 62.277 61.300 -0.205 0.000 1.357 225 I CB -0.607 37.293 38.000 -0.167 0.000 1.051 225 I HN 0.008 nan 8.210 nan 0.000 0.409 226 V N 1.070 120.836 119.914 -0.246 0.000 2.295 226 V HA -0.304 3.816 4.120 0.000 0.000 0.246 226 V C 2.729 178.772 176.094 -0.085 0.000 1.049 226 V CA 2.021 64.178 62.300 -0.239 0.000 1.024 226 V CB -1.049 30.399 31.823 -0.626 0.000 0.648 226 V HN 0.503 nan 8.190 nan 0.000 0.447 227 A N -0.657 122.126 122.820 -0.061 0.000 1.908 227 A HA -0.320 4.000 4.320 0.000 0.000 0.218 227 A C 2.101 179.809 177.584 0.207 0.000 1.181 227 A CA 2.434 54.486 52.037 0.025 0.000 0.627 227 A CB -0.859 18.046 19.000 -0.159 0.000 0.818 227 A HN 0.724 nan 8.150 nan 0.000 0.445 228 H N -1.008 118.121 119.070 0.099 0.000 2.353 228 H HA -0.126 4.430 4.556 0.000 0.000 0.300 228 H C 1.897 177.340 175.328 0.191 0.000 1.090 228 H CA 2.256 58.385 56.048 0.136 0.000 1.327 228 H CB -0.309 29.419 29.762 -0.056 0.000 1.383 228 H HN 0.768 nan 8.280 nan 0.000 0.508 229 H N -0.726 118.484 119.070 0.234 0.000 2.423 229 H HA -0.086 4.470 4.556 0.000 0.000 0.297 229 H C 2.247 177.732 175.328 0.262 0.000 1.075 229 H CA 0.837 57.004 56.048 0.198 0.000 1.342 229 H CB 0.237 30.113 29.762 0.191 0.000 1.395 229 H HN 0.495 nan 8.280 nan 0.000 0.530 230 Q N 0.556 120.569 119.800 0.355 0.000 2.084 230 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 230 Q C 2.343 178.483 176.000 0.234 0.000 0.978 230 Q CA 1.158 57.088 55.803 0.211 0.000 0.844 230 Q CB -0.018 28.668 28.738 -0.086 0.000 0.898 230 Q HN 0.490 nan 8.270 nan 0.000 0.426 231 L N 0.244 121.611 121.223 0.239 0.000 2.046 231 L HA -0.219 4.121 4.340 0.000 0.000 0.208 231 L C 2.288 179.325 176.870 0.277 0.000 1.077 231 L CA 0.981 55.980 54.840 0.264 0.000 0.747 231 L CB -0.335 41.898 42.059 0.290 0.000 0.896 231 L HN 0.252 nan 8.230 nan 0.000 0.432 232 L N -0.841 120.517 121.223 0.225 0.000 2.056 232 L HA -0.158 4.182 4.340 0.000 0.000 0.207 232 L C 2.851 179.847 176.870 0.209 0.000 1.078 232 L CA 1.045 55.999 54.840 0.191 0.000 0.749 232 L CB -0.740 41.413 42.059 0.156 0.000 0.901 232 L HN 0.228 nan 8.230 nan 0.000 0.433 233 A N -0.203 122.776 122.820 0.265 0.000 1.877 233 A HA -0.297 4.023 4.320 0.000 0.000 0.216 233 A C 2.126 179.962 177.584 0.421 0.000 1.186 233 A CA 1.933 54.170 52.037 0.334 0.000 0.620 233 A CB -0.906 18.294 19.000 0.334 0.000 0.822 233 A HN 0.572 nan 8.150 nan 0.000 0.443 234 H N 0.174 119.432 119.070 0.313 0.000 2.289 234 H HA -0.086 4.470 4.556 0.000 0.000 0.296 234 H C 2.048 177.497 175.328 0.200 0.000 1.091 234 H CA 2.566 58.787 56.048 0.287 0.000 1.274 234 H CB -0.339 29.530 29.762 0.177 0.000 1.364 234 H HN 0.368 nan 8.280 nan 0.000 0.490 235 A N 0.174 123.000 122.820 0.011 0.000 1.930 235 A HA -0.118 4.202 4.320 0.000 0.000 0.217 235 A C 2.320 179.872 177.584 -0.053 0.000 1.175 235 A CA 1.694 53.689 52.037 -0.070 0.000 0.627 235 A CB -0.545 18.509 19.000 0.091 0.000 0.815 235 A HN 0.466 nan 8.150 nan 0.000 0.443 236 K N -0.258 120.156 120.400 0.024 0.000 2.097 236 K HA -0.047 4.273 4.320 0.000 0.000 0.206 236 K C 1.629 178.225 176.600 -0.006 0.000 1.049 236 K CA 1.595 57.895 56.287 0.022 0.000 0.933 236 K CB -0.416 32.117 32.500 0.056 0.000 0.717 236 K HN 0.178 nan 8.250 nan 0.000 0.442 237 V N -0.149 119.750 119.914 -0.024 0.000 2.358 237 V HA -0.191 3.929 4.120 0.000 0.000 0.246 237 V C 2.140 178.225 176.094 -0.015 0.000 1.047 237 V CA 1.523 63.788 62.300 -0.057 0.000 1.035 237 V CB -0.138 31.583 31.823 -0.170 0.000 0.658 237 V HN 0.140 nan 8.190 nan 0.000 0.452 238 V N 0.527 120.363 119.914 -0.129 0.000 2.343 238 V HA -0.296 3.824 4.120 0.000 0.000 0.247 238 V C 2.259 178.343 176.094 -0.016 0.000 1.051 238 V CA 2.442 64.685 62.300 -0.096 0.000 1.036 238 V CB -0.668 31.034 31.823 -0.203 0.000 0.654 238 V HN 0.703 nan 8.190 nan 0.000 0.451 239 D N -0.179 120.203 120.400 -0.030 0.000 2.117 239 D HA -0.206 4.434 4.640 0.000 0.000 0.197 239 D C 2.016 178.317 176.300 0.002 0.000 0.987 239 D CA 1.343 55.333 54.000 -0.016 0.000 0.829 239 D CB -0.105 40.685 40.800 -0.017 0.000 0.961 239 D HN 0.293 nan 8.370 nan 0.000 0.460 240 L N -0.315 120.930 121.223 0.037 0.000 2.012 240 L HA -0.165 4.175 4.340 0.000 0.000 0.210 240 L C 2.064 179.004 176.870 0.116 0.000 1.073 240 L CA 1.728 56.622 54.840 0.089 0.000 0.748 240 L CB -1.176 40.971 42.059 0.147 0.000 0.891 240 L HN 0.206 nan 8.230 nan 0.000 0.431 241 Y N 0.606 120.847 120.300 -0.097 0.000 2.097 241 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 241 Y C 2.646 178.431 175.900 -0.192 0.000 1.152 241 Y CA 2.097 59.974 58.100 -0.372 0.000 1.136 241 Y CB -0.178 37.839 38.460 -0.739 0.000 0.975 241 Y HN 0.173 nan 8.280 nan 0.000 0.498 242 R N -0.225 120.196 120.500 -0.132 0.000 2.193 242 R HA -0.037 4.303 4.340 0.000 0.000 0.213 242 R C 2.004 178.208 176.300 -0.160 0.000 1.055 242 R CA 1.119 57.118 56.100 -0.168 0.000 0.995 242 R CB -0.050 30.217 30.300 -0.055 0.000 0.893 242 R HN 0.347 nan 8.270 nan 0.000 0.459 243 K N -0.350 119.976 120.400 -0.123 0.000 2.242 243 K HA 0.084 4.404 4.320 0.000 0.000 0.200 243 K C 1.052 177.558 176.600 -0.157 0.000 1.050 243 K CA 0.537 56.755 56.287 -0.114 0.000 0.981 243 K CB 0.326 32.779 32.500 -0.078 0.000 0.795 243 K HN 0.019 nan 8.250 nan 0.000 0.477 244 N N -0.737 117.842 118.700 -0.202 0.000 2.227 244 N HA 0.051 4.791 4.740 0.000 0.000 0.196 244 N C -0.106 175.015 175.510 -0.648 0.000 1.142 244 N CA 0.522 53.346 53.050 -0.377 0.000 0.887 244 N CB 0.649 38.900 38.487 -0.394 0.000 1.022 244 N HN 0.107 nan 8.380 nan 0.000 0.500 245 Y N -0.691 119.414 120.300 -0.326 0.000 2.715 245 Y HA 0.234 4.784 4.550 0.000 0.000 0.255 245 Y C 1.754 177.207 175.900 -0.745 0.000 1.139 245 Y CA -0.308 57.456 58.100 -0.560 0.000 1.151 245 Y CB 0.496 38.492 38.460 -0.773 0.000 1.201 245 Y HN -0.112 nan 8.280 nan 0.000 0.556 246 T N -0.352 113.985 114.554 -0.362 0.000 2.881 246 T HA -0.205 4.145 4.350 0.000 0.000 0.270 246 T C 2.010 176.584 174.700 -0.210 0.000 1.068 246 T CA 2.114 64.038 62.100 -0.294 0.000 1.131 246 T CB -0.230 68.537 68.868 -0.169 0.000 0.871 246 T HN 0.654 nan 8.240 nan 0.000 0.479 247 H N 0.173 119.150 119.070 -0.155 0.000 2.489 247 H HA 0.027 4.583 4.556 0.000 0.000 0.293 247 H C 1.801 177.095 175.328 -0.057 0.000 1.066 247 H CA 1.041 57.033 56.048 -0.094 0.000 1.305 247 H CB -0.470 29.241 29.762 -0.084 0.000 1.386 247 H HN 0.521 nan 8.280 nan 0.000 0.551 248 Q N 0.610 120.094 119.800 -0.527 0.000 2.435 248 Q HA 0.077 4.417 4.340 0.000 0.000 0.207 248 Q C 1.093 177.016 176.000 -0.129 0.000 0.956 248 Q CA 0.443 56.082 55.803 -0.273 0.000 0.917 248 Q CB 0.284 28.873 28.738 -0.247 0.000 0.997 248 Q HN 0.776 nan 8.270 nan 0.000 0.497 249 G N 0.721 109.437 108.800 -0.140 0.000 2.221 249 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 249 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 249 G C 0.188 175.037 174.900 -0.086 0.000 1.041 249 G CA 0.089 45.135 45.100 -0.089 0.000 0.807 249 G HN 0.510 nan 8.290 nan 0.000 0.502 250 G N -1.230 107.553 108.800 -0.029 0.000 2.820 250 G HA2 0.762 4.722 3.960 0.000 0.000 0.291 250 G HA3 0.762 4.722 3.960 0.000 0.000 0.291 250 G C -0.437 174.539 174.900 0.127 0.000 1.323 250 G CA -0.826 44.270 45.100 -0.007 0.000 1.055 250 G HN 0.391 nan 8.290 nan 0.000 0.520 251 K N -0.871 119.562 120.400 0.055 0.000 2.435 251 K HA 0.635 4.956 4.320 0.000 0.000 0.251 251 K C -1.465 175.316 176.600 0.301 0.000 0.954 251 K CA -0.608 55.815 56.287 0.226 0.000 0.820 251 K CB 3.042 35.683 32.500 0.236 0.000 1.292 251 K HN 0.387 nan 8.250 nan 0.000 0.436 252 I N 0.148 120.855 120.570 0.229 0.000 2.769 252 I HA 0.685 4.855 4.170 0.000 0.000 0.298 252 I C -1.022 174.952 176.117 -0.239 0.000 1.128 252 I CA -0.248 61.046 61.300 -0.010 0.000 1.031 252 I CB 2.186 40.005 38.000 -0.303 0.000 1.235 252 I HN 0.770 nan 8.210 nan 0.000 0.423 253 G N 5.389 113.927 108.800 -0.436 0.000 2.608 253 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 253 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 253 G C -3.338 171.507 174.900 -0.092 0.000 1.425 253 G CA -0.908 43.969 45.100 -0.373 0.000 0.787 253 G HN 0.344 nan 8.290 nan 0.000 0.484 254 P HA 0.419 nan 4.420 nan 0.000 0.278 254 P C -0.522 176.711 177.300 -0.112 0.000 1.266 254 P CA -0.087 62.950 63.100 -0.105 0.000 0.807 254 P CB 1.439 32.907 31.700 -0.387 0.000 1.094 255 T N 1.768 116.264 114.554 -0.096 0.000 2.797 255 T HA 0.477 4.827 4.350 0.000 0.000 0.279 255 T C 0.133 174.750 174.700 -0.139 0.000 0.991 255 T CA -0.336 61.712 62.100 -0.088 0.000 0.979 255 T CB 0.310 69.134 68.868 -0.073 0.000 0.943 255 T HN 0.238 nan 8.240 nan 0.000 0.444 256 M N 2.964 122.503 119.600 -0.102 0.000 2.404 256 M HA 0.474 4.954 4.480 0.000 0.000 0.338 256 M C -0.286 175.996 176.300 -0.029 0.000 1.150 256 M CA -1.188 54.065 55.300 -0.078 0.000 1.016 256 M CB 1.633 34.247 32.600 0.022 0.000 1.672 256 M HN 0.536 nan 8.290 nan 0.000 0.448 257 I N 3.337 123.894 120.570 -0.020 0.000 2.396 257 I HA 0.217 4.387 4.170 0.000 0.000 0.289 257 I C 0.173 176.430 176.117 0.234 0.000 1.056 257 I CA 0.437 61.782 61.300 0.076 0.000 1.365 257 I CB 0.676 38.722 38.000 0.077 0.000 1.407 257 I HN 0.755 nan 8.210 nan 0.000 0.509 258 T N 5.559 120.279 114.554 0.276 0.000 2.888 258 T HA 0.750 5.100 4.350 0.000 0.000 0.284 258 T C -0.109 174.789 174.700 0.330 0.000 1.017 258 T CA -0.871 61.495 62.100 0.443 0.000 1.022 258 T CB 1.375 70.466 68.868 0.372 0.000 1.013 258 T HN 0.682 nan 8.240 nan 0.000 0.465 259 R N 0.633 121.268 120.500 0.225 0.000 2.808 259 R HA 0.430 4.770 4.340 0.000 0.000 0.272 259 R C -1.100 175.160 176.300 -0.067 0.000 0.995 259 R CA -0.946 55.054 56.100 -0.167 0.000 0.917 259 R CB 2.243 31.999 30.300 -0.906 0.000 1.217 259 R HN 0.758 nan 8.270 nan 0.000 0.471 260 W N 2.275 123.428 121.300 -0.246 0.000 2.332 260 W HA 0.466 5.126 4.660 0.000 0.000 0.351 260 W C -1.279 174.758 176.519 -0.804 0.000 1.195 260 W CA -0.366 56.793 57.345 -0.310 0.000 1.334 260 W CB 1.077 30.544 29.460 0.011 0.000 1.206 260 W HN 0.361 nan 8.180 nan 0.000 0.637 261 F N 2.880 122.349 119.950 -0.802 0.000 2.569 261 F HA 0.501 5.028 4.527 0.000 0.000 0.312 261 F C -0.375 174.994 175.800 -0.718 0.000 1.109 261 F CA -0.737 56.890 58.000 -0.622 0.000 0.919 261 F CB 1.353 40.043 39.000 -0.516 0.000 1.211 261 F HN -0.070 nan 8.300 nan 0.000 0.446 262 L N 3.431 124.542 121.223 -0.186 0.000 2.354 262 L HA 0.637 4.977 4.340 0.000 0.000 0.264 262 L C -2.600 174.361 176.870 0.151 0.000 1.008 262 L CA -2.379 52.443 54.840 -0.031 0.000 0.819 262 L CB 2.664 44.729 42.059 0.009 0.000 1.339 262 L HN 0.288 nan 8.230 nan 0.000 0.420 263 P HA 0.000 nan 4.420 nan 0.000 0.271 263 P C -0.083 177.334 177.300 0.194 0.000 1.216 263 P CA -0.065 63.122 63.100 0.145 0.000 0.771 263 P CB 0.377 32.120 31.700 0.072 0.000 0.864 264 Y N 3.533 123.849 120.300 0.027 0.000 2.207 264 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 264 Y C 0.476 176.257 175.900 -0.198 0.000 1.156 264 Y CA 1.595 59.607 58.100 -0.147 0.000 1.182 264 Y CB 0.142 38.554 38.460 -0.080 0.000 0.979 264 Y HN 0.264 nan 8.280 nan 0.000 0.521 265 N N 0.689 119.333 118.700 -0.094 0.000 2.549 265 N HA 0.070 4.810 4.740 0.000 0.000 0.281 265 N C -0.894 174.583 175.510 -0.056 0.000 1.084 265 N CA -0.048 52.905 53.050 -0.161 0.000 0.862 265 N CB 0.810 39.234 38.487 -0.105 0.000 1.333 265 N HN 0.341 nan 8.380 nan 0.000 0.523 266 D N 1.334 121.694 120.400 -0.066 0.000 2.336 266 D HA -0.043 4.597 4.640 0.000 0.000 0.229 266 D C 0.859 177.149 176.300 -0.016 0.000 1.061 266 D CA 0.401 54.391 54.000 -0.017 0.000 0.875 266 D CB -0.156 40.646 40.800 0.004 0.000 0.904 266 D HN 0.493 nan 8.370 nan 0.000 0.525 267 T N -4.058 110.479 114.554 -0.030 0.000 3.091 267 T HA 0.114 4.464 4.350 0.000 0.000 0.277 267 T C -0.100 174.588 174.700 -0.021 0.000 0.996 267 T CA -0.632 61.453 62.100 -0.024 0.000 0.897 267 T CB 0.053 68.904 68.868 -0.028 0.000 1.109 267 T HN -0.036 nan 8.240 nan 0.000 0.534 268 D N 1.962 122.356 120.400 -0.011 0.000 2.373 268 D HA 0.268 4.908 4.640 0.000 0.000 0.227 268 D C 1.591 177.876 176.300 -0.024 0.000 1.091 268 D CA -1.000 53.003 54.000 0.004 0.000 0.840 268 D CB 1.423 42.258 40.800 0.058 0.000 1.060 268 D HN 0.320 nan 8.370 nan 0.000 0.502 269 R N 3.693 124.127 120.500 -0.110 0.000 2.127 269 R HA -0.193 4.147 4.340 0.000 0.000 0.238 269 R C 0.900 177.097 176.300 -0.172 0.000 1.134 269 R CA 1.138 57.135 56.100 -0.171 0.000 0.975 269 R CB -0.583 29.562 30.300 -0.257 0.000 0.865 269 R HN 0.521 nan 8.270 nan 0.000 0.447 270 H N 0.534 119.606 119.070 0.003 0.000 2.357 270 H HA 0.070 4.626 4.556 0.000 0.000 0.301 270 H C 2.167 177.494 175.328 -0.002 0.000 1.082 270 H CA 1.556 57.603 56.048 -0.003 0.000 1.342 270 H CB -0.022 29.737 29.762 -0.005 0.000 1.389 270 H HN 0.271 nan 8.280 nan 0.000 0.511 271 S N 0.515 116.292 115.700 0.129 0.000 2.368 271 S HA -0.058 4.412 4.470 0.000 0.000 0.224 271 S C 2.401 177.030 174.600 0.047 0.000 1.029 271 S CA 0.550 58.806 58.200 0.092 0.000 0.988 271 S CB -0.155 63.121 63.200 0.127 0.000 0.838 271 S HN 0.230 nan 8.310 nan 0.000 0.462 272 I N 1.612 122.198 120.570 0.026 0.000 2.226 272 I HA -0.236 3.934 4.170 0.000 0.000 0.245 272 I C 2.628 178.743 176.117 -0.003 0.000 1.100 272 I CA 1.162 62.467 61.300 0.008 0.000 1.374 272 I CB -0.422 37.578 38.000 -0.001 0.000 1.057 272 I HN 0.262 nan 8.210 nan 0.000 0.413 273 A N 0.632 123.452 122.820 0.000 0.000 1.902 273 A HA -0.147 4.173 4.320 0.000 0.000 0.217 273 A C 2.543 180.122 177.584 -0.008 0.000 1.181 273 A CA 1.759 53.798 52.037 0.004 0.000 0.623 273 A CB -0.839 18.171 19.000 0.017 0.000 0.818 273 A HN 0.427 nan 8.150 nan 0.000 0.443 274 A N -0.937 121.875 122.820 -0.012 0.000 1.933 274 A HA -0.092 4.228 4.320 0.000 0.000 0.218 274 A C 2.278 179.798 177.584 -0.107 0.000 1.175 274 A CA 2.289 54.291 52.037 -0.058 0.000 0.628 274 A CB -1.214 17.754 19.000 -0.053 0.000 0.814 274 A HN 0.436 nan 8.150 nan 0.000 0.444 275 T N -0.027 114.477 114.554 -0.084 0.000 2.777 275 T HA -0.098 4.252 4.350 0.000 0.000 0.266 275 T C 1.771 176.369 174.700 -0.170 0.000 1.040 275 T CA 1.462 63.482 62.100 -0.134 0.000 1.141 275 T CB -0.188 68.633 68.868 -0.078 0.000 0.868 275 T HN 0.477 nan 8.240 nan 0.000 0.444 276 E N 1.220 121.367 120.200 -0.088 0.000 2.152 276 E HA 0.008 4.358 4.350 0.000 0.000 0.192 276 E C 2.416 179.011 176.600 -0.007 0.000 0.983 276 E CA 0.632 57.003 56.400 -0.048 0.000 0.818 276 E CB -0.216 29.487 29.700 0.005 0.000 0.758 276 E HN 0.457 nan 8.360 nan 0.000 0.467 277 R N 0.001 120.501 120.500 0.000 0.000 2.081 277 R HA -0.039 4.301 4.340 0.000 0.000 0.235 277 R C 2.303 178.654 176.300 0.086 0.000 1.131 277 R CA 1.062 57.221 56.100 0.099 0.000 0.960 277 R CB -0.182 30.148 30.300 0.050 0.000 0.856 277 R HN 0.153 nan 8.270 nan 0.000 0.436 278 M N 0.919 120.404 119.600 -0.193 0.000 2.159 278 M HA -0.152 4.328 4.480 0.000 0.000 0.263 278 M C 1.884 177.994 176.300 -0.318 0.000 1.063 278 M CA 1.687 56.705 55.300 -0.471 0.000 1.110 278 M CB -0.599 31.269 32.600 -1.221 0.000 1.374 278 M HN 0.052 nan 8.290 nan 0.000 0.411 279 K N -0.250 120.039 120.400 -0.185 0.000 2.032 279 K HA -0.160 4.160 4.320 0.000 0.000 0.209 279 K C 1.944 178.709 176.600 0.276 0.000 1.048 279 K CA 1.069 57.415 56.287 0.099 0.000 0.927 279 K CB -0.111 32.377 32.500 -0.020 0.000 0.712 279 K HN 0.285 nan 8.250 nan 0.000 0.441 280 E N 0.224 120.557 120.200 0.220 0.000 2.077 280 E HA -0.144 4.206 4.350 0.000 0.000 0.193 280 E C 1.970 178.685 176.600 0.191 0.000 0.989 280 E CA 1.260 57.784 56.400 0.206 0.000 0.800 280 E CB -0.174 29.591 29.700 0.107 0.000 0.746 280 E HN 0.278 nan 8.360 nan 0.000 0.452 281 F N -0.761 119.271 119.950 0.137 0.000 2.367 281 F HA -0.048 4.479 4.527 0.000 0.000 0.298 281 F C 2.058 178.106 175.800 0.412 0.000 1.094 281 F CA 0.612 58.700 58.000 0.148 0.000 1.409 281 F CB -0.065 38.956 39.000 0.034 0.000 1.064 281 F HN -0.017 nan 8.300 nan 0.000 0.528 282 F N -0.540 119.655 119.950 0.409 0.000 2.343 282 F HA 0.101 4.628 4.527 0.000 0.000 0.286 282 F C 1.713 177.804 175.800 0.484 0.000 1.057 282 F CA 1.161 59.396 58.000 0.391 0.000 1.365 282 F CB -0.095 39.025 39.000 0.199 0.000 1.114 282 F HN -0.252 nan 8.300 nan 0.000 0.545 283 L N -0.884 120.732 121.223 0.655 0.000 2.200 283 L HA 0.192 4.532 4.340 0.000 0.000 0.200 283 L C 2.623 179.748 176.870 0.425 0.000 1.072 283 L CA 0.990 56.172 54.840 0.570 0.000 0.787 283 L CB -1.297 41.159 42.059 0.662 0.000 0.957 283 L HN 0.216 nan 8.230 nan 0.000 0.459 284 G N -0.704 108.345 108.800 0.416 0.000 2.443 284 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 284 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 284 G C 1.257 176.318 174.900 0.269 0.000 1.131 284 G CA 0.011 45.304 45.100 0.321 0.000 0.775 284 G HN 0.376 nan 8.290 nan 0.000 0.547 285 W N 1.360 122.658 121.300 -0.004 0.000 2.308 285 W HA -0.084 4.576 4.660 0.000 0.000 0.301 285 W C 1.614 177.885 176.519 -0.412 0.000 1.220 285 W CA 1.144 58.351 57.345 -0.229 0.000 1.240 285 W CB -0.572 28.648 29.460 -0.400 0.000 1.142 285 W HN 0.251 nan 8.180 nan 0.000 0.521 286 F N -1.680 118.437 119.950 0.278 0.000 2.500 286 F HA 0.002 4.529 4.527 0.000 0.000 0.285 286 F C 2.304 178.090 175.800 -0.024 0.000 1.088 286 F CA 0.617 58.652 58.000 0.058 0.000 1.432 286 F CB -1.112 37.837 39.000 -0.085 0.000 1.131 286 F HN -0.324 nan 8.300 nan 0.000 0.582 287 M N 0.359 119.981 119.600 0.036 0.000 2.319 287 M HA 0.079 4.559 4.480 0.000 0.000 0.265 287 M C 2.441 178.640 176.300 -0.168 0.000 1.068 287 M CA 1.158 56.270 55.300 -0.314 0.000 1.118 287 M CB -1.866 30.092 32.600 -1.070 0.000 1.395 287 M HN 0.247 nan 8.290 nan 0.000 0.435 288 G N 1.378 110.200 108.800 0.036 0.000 2.433 288 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 288 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 288 G C -0.965 173.944 174.900 0.015 0.000 1.186 288 G CA 0.404 45.572 45.100 0.112 0.000 0.779 288 G HN 0.324 nan 8.290 nan 0.000 0.543 289 P HA -0.020 nan 4.420 nan 0.000 0.216 289 P C 2.025 179.245 177.300 -0.133 0.000 1.153 289 P CA 0.696 63.657 63.100 -0.232 0.000 0.848 289 P CB -0.114 31.425 31.700 -0.270 0.000 0.787 290 L N -1.266 119.943 121.223 -0.024 0.000 2.201 290 L HA -0.110 4.230 4.340 0.000 0.000 0.212 290 L C 2.130 179.114 176.870 0.190 0.000 1.105 290 L CA 1.997 56.885 54.840 0.080 0.000 0.775 290 L CB -1.149 40.919 42.059 0.016 0.000 0.913 290 L HN 0.176 nan 8.230 nan 0.000 0.440 291 T N -6.217 108.421 114.554 0.140 0.000 2.990 291 T HA 0.067 4.417 4.350 0.000 0.000 0.250 291 T C 1.298 176.051 174.700 0.089 0.000 1.041 291 T CA 0.360 62.589 62.100 0.215 0.000 1.010 291 T CB 0.139 69.264 68.868 0.427 0.000 1.003 291 T HN 0.109 nan 8.240 nan 0.000 0.499 292 N N -0.045 118.683 118.700 0.046 0.000 2.113 292 N HA 0.291 5.031 4.740 0.000 0.000 0.223 292 N C 1.268 176.732 175.510 -0.076 0.000 1.310 292 N CA 0.807 53.860 53.050 0.006 0.000 0.896 292 N CB 0.752 39.283 38.487 0.073 0.000 1.097 292 N HN 0.454 nan 8.380 nan 0.000 0.507 293 G N 0.226 108.923 108.800 -0.172 0.000 2.148 293 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 293 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 293 G C 0.031 174.700 174.900 -0.385 0.000 0.981 293 G CA 0.885 45.779 45.100 -0.343 0.000 0.670 293 G HN 0.725 nan 8.290 nan 0.000 0.528 294 T N -2.797 111.626 114.554 -0.219 0.000 2.883 294 T HA 0.652 5.002 4.350 0.000 0.000 0.301 294 T C -0.304 174.385 174.700 -0.018 0.000 1.158 294 T CA -1.040 61.023 62.100 -0.061 0.000 1.007 294 T CB 2.035 70.933 68.868 0.050 0.000 1.186 294 T HN 0.371 nan 8.240 nan 0.000 0.499 295 Y N 1.189 121.629 120.300 0.234 0.000 2.314 295 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 295 Y C -2.021 173.910 175.900 0.051 0.000 1.266 295 Y CA -1.812 56.376 58.100 0.147 0.000 1.391 295 Y CB -0.104 38.420 38.460 0.108 0.000 1.306 295 Y HN 0.468 nan 8.280 nan 0.000 0.558 296 P HA -0.051 nan 4.420 nan 0.000 0.267 296 P C 0.218 177.527 177.300 0.015 0.000 1.200 296 P CA 0.076 63.217 63.100 0.069 0.000 0.772 296 P CB 0.715 32.414 31.700 -0.002 0.000 0.855 297 Q N 2.726 122.541 119.800 0.024 0.000 2.096 297 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 297 Q C 1.581 177.564 176.000 -0.029 0.000 0.982 297 Q CA 1.710 57.519 55.803 0.010 0.000 0.850 297 Q CB -1.045 27.707 28.738 0.024 0.000 0.901 297 Q HN 0.418 nan 8.270 nan 0.000 0.422 298 I N -0.449 120.095 120.570 -0.042 0.000 2.286 298 I HA -0.220 3.950 4.170 0.000 0.000 0.248 298 I C 1.799 177.836 176.117 -0.134 0.000 1.115 298 I CA 1.453 62.736 61.300 -0.028 0.000 1.392 298 I CB -0.180 37.853 38.000 0.056 0.000 1.065 298 I HN 0.319 nan 8.210 nan 0.000 0.418 299 M N -0.594 118.779 119.600 -0.378 0.000 2.132 299 M HA -0.168 4.312 4.480 0.000 0.000 0.263 299 M C 2.306 178.431 176.300 -0.291 0.000 1.065 299 M CA 1.776 56.751 55.300 -0.543 0.000 1.122 299 M CB -0.477 31.674 32.600 -0.749 0.000 1.365 299 M HN 0.185 nan 8.290 nan 0.000 0.411 300 I N 0.549 121.017 120.570 -0.170 0.000 2.194 300 I HA -0.337 3.833 4.170 0.000 0.000 0.246 300 I C 1.852 177.909 176.117 -0.099 0.000 1.093 300 I CA 1.288 62.524 61.300 -0.108 0.000 1.355 300 I CB -0.587 37.400 38.000 -0.020 0.000 1.046 300 I HN 0.279 nan 8.210 nan 0.000 0.413 301 D N 0.107 120.468 120.400 -0.065 0.000 2.123 301 D HA -0.112 4.528 4.640 0.000 0.000 0.200 301 D C 2.263 178.538 176.300 -0.041 0.000 0.976 301 D CA 1.523 55.499 54.000 -0.039 0.000 0.831 301 D CB -0.353 40.441 40.800 -0.010 0.000 0.974 301 D HN 0.261 nan 8.370 nan 0.000 0.469 302 T N 0.252 114.795 114.554 -0.018 0.000 2.809 302 T HA -0.019 4.331 4.350 0.000 0.000 0.260 302 T C 2.184 176.847 174.700 -0.061 0.000 1.039 302 T CA 0.574 62.681 62.100 0.012 0.000 1.141 302 T CB -0.097 68.872 68.868 0.168 0.000 0.869 302 T HN -0.050 nan 8.240 nan 0.000 0.437 303 V N 0.631 120.458 119.914 -0.144 0.000 2.719 303 V HA 0.186 4.306 4.120 0.000 0.000 0.252 303 V C 2.019 177.951 176.094 -0.271 0.000 1.065 303 V CA 0.857 62.980 62.300 -0.296 0.000 1.086 303 V CB -1.529 29.910 31.823 -0.640 0.000 0.700 303 V HN 0.733 nan 8.190 nan 0.000 0.467 304 G N 1.069 109.745 108.800 -0.206 0.000 2.583 304 G HA2 -0.390 3.570 3.960 0.000 0.000 0.292 304 G HA3 -0.390 3.570 3.960 0.000 0.000 0.292 304 G C 0.635 175.430 174.900 -0.175 0.000 1.203 304 G CA 0.617 45.625 45.100 -0.154 0.000 0.987 304 G HN 0.438 nan 8.290 nan 0.000 0.554 305 E N 0.778 120.894 120.200 -0.141 0.000 2.409 305 E HA 0.011 4.361 4.350 0.000 0.000 0.198 305 E C 2.528 179.034 176.600 -0.157 0.000 1.024 305 E CA 0.765 57.089 56.400 -0.128 0.000 0.861 305 E CB -0.038 29.607 29.700 -0.091 0.000 0.788 305 E HN 0.473 nan 8.360 nan 0.000 0.521 306 R N 0.274 120.654 120.500 -0.202 0.000 2.307 306 R HA 0.058 4.398 4.340 0.000 0.000 0.199 306 R C 0.121 176.207 176.300 -0.356 0.000 1.000 306 R CA 0.030 55.998 56.100 -0.220 0.000 1.023 306 R CB 0.085 30.271 30.300 -0.190 0.000 0.908 306 R HN 0.030 nan 8.270 nan 0.000 0.473 307 L N 2.183 123.153 121.223 -0.422 0.000 2.257 307 L HA 0.336 4.676 4.340 0.000 0.000 0.290 307 L C -2.387 174.280 176.870 -0.337 0.000 1.044 307 L CA -2.367 52.177 54.840 -0.493 0.000 0.810 307 L CB 0.959 42.686 42.059 -0.554 0.000 1.193 307 L HN -0.194 nan 8.230 nan 0.000 0.425 308 P HA 0.224 nan 4.420 nan 0.000 0.272 308 P C -0.974 176.100 177.300 -0.376 0.000 1.230 308 P CA -0.208 62.590 63.100 -0.504 0.000 0.788 308 P CB 0.707 31.778 31.700 -1.049 0.000 0.949 309 S N 0.726 116.262 115.700 -0.272 0.000 2.617 309 S HA 0.522 4.992 4.470 0.000 0.000 0.283 309 S C -0.412 174.151 174.600 -0.063 0.000 1.189 309 S CA -0.292 57.859 58.200 -0.081 0.000 1.036 309 S CB 0.106 63.309 63.200 0.005 0.000 1.014 309 S HN 0.183 nan 8.310 nan 0.000 0.522 310 F N 1.935 122.019 119.950 0.224 0.000 2.394 310 F HA 0.365 4.892 4.527 0.000 0.000 0.340 310 F C 1.309 177.171 175.800 0.104 0.000 1.105 310 F CA -0.629 57.482 58.000 0.186 0.000 1.124 310 F CB 0.923 39.971 39.000 0.079 0.000 1.145 310 F HN 0.568 nan 8.300 nan 0.000 0.505 311 S N 2.566 118.429 115.700 0.272 0.000 2.624 311 S HA 0.280 4.750 4.470 0.000 0.000 0.263 311 S C -2.020 172.670 174.600 0.149 0.000 1.287 311 S CA -1.023 57.275 58.200 0.164 0.000 0.990 311 S CB 1.134 64.409 63.200 0.125 0.000 0.950 311 S HN 0.384 nan 8.310 nan 0.000 0.561 312 P HA -0.106 nan 4.420 nan 0.000 0.216 312 P C 1.451 178.780 177.300 0.048 0.000 1.150 312 P CA 1.338 64.474 63.100 0.061 0.000 0.837 312 P CB 0.039 31.765 31.700 0.042 0.000 0.786 313 E N 0.192 120.424 120.200 0.054 0.000 2.047 313 E HA -0.220 4.130 4.350 0.000 0.000 0.191 313 E C 1.780 178.409 176.600 0.048 0.000 0.987 313 E CA 1.166 57.591 56.400 0.041 0.000 0.799 313 E CB -0.254 29.471 29.700 0.042 0.000 0.752 313 E HN 0.248 nan 8.360 nan 0.000 0.449 314 E N 0.159 120.418 120.200 0.098 0.000 2.077 314 E HA -0.174 4.176 4.350 0.000 0.000 0.193 314 E C 2.149 178.761 176.600 0.020 0.000 0.989 314 E CA 1.135 57.614 56.400 0.132 0.000 0.800 314 E CB -0.138 29.739 29.700 0.296 0.000 0.746 314 E HN 0.138 nan 8.360 nan 0.000 0.452 315 S N 1.008 116.702 115.700 -0.010 0.000 2.359 315 S HA -0.257 4.213 4.470 0.000 0.000 0.224 315 S C 1.898 176.401 174.600 -0.161 0.000 1.035 315 S CA 1.892 59.971 58.200 -0.203 0.000 1.018 315 S CB -0.302 62.846 63.200 -0.086 0.000 0.876 315 S HN 0.242 nan 8.310 nan 0.000 0.448 316 N N 0.395 119.052 118.700 -0.071 0.000 2.166 316 N HA -0.079 4.661 4.740 0.000 0.000 0.186 316 N C 1.730 177.206 175.510 -0.058 0.000 1.019 316 N CA 1.386 54.401 53.050 -0.059 0.000 0.856 316 N CB -0.492 37.976 38.487 -0.031 0.000 0.993 316 N HN 0.397 nan 8.380 nan 0.000 0.426 317 L N -0.139 121.059 121.223 -0.042 0.000 2.046 317 L HA -0.043 4.297 4.340 0.000 0.000 0.208 317 L C 1.913 178.763 176.870 -0.032 0.000 1.077 317 L CA 1.358 56.182 54.840 -0.026 0.000 0.747 317 L CB -0.450 41.611 42.059 0.004 0.000 0.896 317 L HN 0.087 nan 8.230 nan 0.000 0.432 318 V N -0.831 119.033 119.914 -0.083 0.000 2.488 318 V HA -0.139 3.981 4.120 0.000 0.000 0.246 318 V C 1.399 177.460 176.094 -0.055 0.000 1.046 318 V CA 0.842 63.096 62.300 -0.076 0.000 1.053 318 V CB -0.686 30.982 31.823 -0.260 0.000 0.679 318 V HN 0.343 nan 8.190 nan 0.000 0.458 319 K N 0.788 121.120 120.400 -0.114 0.000 2.447 319 K HA 0.279 4.600 4.320 0.000 0.000 0.281 319 K C 1.050 177.627 176.600 -0.038 0.000 1.031 319 K CA 0.862 57.106 56.287 -0.071 0.000 1.019 319 K CB 0.154 32.594 32.500 -0.101 0.000 0.918 319 K HN 0.450 nan 8.250 nan 0.000 0.476 320 G N 2.669 111.470 108.800 0.002 0.000 2.143 320 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 320 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 320 G C 0.120 174.926 174.900 -0.158 0.000 0.981 320 G CA 0.491 45.504 45.100 -0.146 0.000 0.665 320 G HN 0.779 nan 8.290 nan 0.000 0.528 321 S N -0.010 115.747 115.700 0.096 0.000 3.811 321 S HA 0.587 5.057 4.470 0.000 0.000 0.205 321 S C -0.003 174.801 174.600 0.340 0.000 1.445 321 S CA 0.256 58.550 58.200 0.155 0.000 1.097 321 S CB -0.775 62.536 63.200 0.186 0.000 1.350 321 S HN 1.785 nan 8.310 nan 0.000 0.471 322 Y N -2.665 117.693 120.300 0.097 0.000 2.565 322 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 322 Y C -0.549 175.399 175.900 0.079 0.000 1.150 322 Y CA -1.311 56.831 58.100 0.070 0.000 1.055 322 Y CB 0.263 38.758 38.460 0.057 0.000 1.337 322 Y HN 0.008 nan 8.280 nan 0.000 0.457 323 D N 2.165 122.667 120.400 0.170 0.000 2.301 323 D HA 0.120 4.760 4.640 0.000 0.000 0.206 323 D C -0.117 176.482 176.300 0.498 0.000 0.979 323 D CA 1.376 55.524 54.000 0.247 0.000 0.874 323 D CB 0.573 41.559 40.800 0.311 0.000 0.968 323 D HN 0.473 nan 8.370 nan 0.000 0.510 324 F N -1.143 119.074 119.950 0.444 0.000 2.779 324 F HA 0.526 5.053 4.527 0.000 0.000 0.316 324 F C -2.023 173.992 175.800 0.358 0.000 1.164 324 F CA -1.419 56.840 58.000 0.433 0.000 0.924 324 F CB 0.964 40.241 39.000 0.461 0.000 1.348 324 F HN -0.401 nan 8.300 nan 0.000 0.467 325 L N 1.769 123.195 121.223 0.338 0.000 2.341 325 L HA 0.711 5.051 4.340 0.000 0.000 0.278 325 L C 0.146 177.192 176.870 0.293 0.000 1.005 325 L CA -1.109 53.776 54.840 0.075 0.000 0.818 325 L CB 1.953 43.992 42.059 -0.033 0.000 1.259 325 L HN 1.023 nan 8.230 nan 0.000 0.418 326 G N 4.403 113.303 108.800 0.167 0.000 2.350 326 G HA2 0.546 4.506 3.960 0.000 0.000 0.306 326 G HA3 0.546 4.506 3.960 0.000 0.000 0.306 326 G C -0.526 174.391 174.900 0.030 0.000 1.094 326 G CA -0.371 44.855 45.100 0.210 0.000 0.953 326 G HN 0.395 nan 8.290 nan 0.000 0.420 327 L N 3.121 124.338 121.223 -0.009 0.000 2.280 327 L HA 0.318 4.658 4.340 0.000 0.000 0.287 327 L C -0.512 176.333 176.870 -0.042 0.000 1.023 327 L CA -1.100 53.683 54.840 -0.094 0.000 0.819 327 L CB 1.317 43.241 42.059 -0.224 0.000 1.212 327 L HN 0.360 nan 8.230 nan 0.000 0.420 328 N N 2.539 121.220 118.700 -0.032 0.000 2.498 328 N HA 0.383 5.123 4.740 0.000 0.000 0.287 328 N C -1.183 174.325 175.510 -0.004 0.000 1.097 328 N CA -0.158 52.859 53.050 -0.056 0.000 0.973 328 N CB 1.389 39.860 38.487 -0.028 0.000 1.153 328 N HN 0.390 nan 8.380 nan 0.000 0.472 329 Y N 1.395 121.536 120.300 -0.265 0.000 2.396 329 Y HA 0.329 4.879 4.550 0.000 0.000 0.332 329 Y C -1.007 174.660 175.900 -0.388 0.000 1.034 329 Y CA -0.569 57.420 58.100 -0.185 0.000 1.057 329 Y CB 0.724 39.147 38.460 -0.061 0.000 1.220 329 Y HN 0.593 nan 8.280 nan 0.000 0.440 330 Y N 4.428 124.078 120.300 -1.084 0.000 2.723 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.272 330 Y C -0.532 174.855 175.900 -0.855 0.000 1.142 330 Y CA 0.131 57.785 58.100 -0.743 0.000 1.217 330 Y CB 0.865 39.014 38.460 -0.518 0.000 1.391 330 Y HN 0.459 nan 8.280 nan 0.000 0.479 331 F N -2.756 116.731 119.950 -0.771 0.000 2.831 331 F HA 0.779 5.306 4.527 0.000 0.000 0.318 331 F C -1.052 174.703 175.800 -0.075 0.000 1.174 331 F CA -1.531 56.297 58.000 -0.285 0.000 0.918 331 F CB 1.098 39.925 39.000 -0.288 0.000 1.364 331 F HN -0.408 nan 8.300 nan 0.000 0.475 332 T N 0.568 115.411 114.554 0.482 0.000 2.893 332 T HA 0.601 4.951 4.350 0.000 0.000 0.291 332 T C -1.281 173.457 174.700 0.063 0.000 1.028 332 T CA -0.684 61.529 62.100 0.188 0.000 0.995 332 T CB 2.082 71.098 68.868 0.247 0.000 1.051 332 T HN 0.638 nan 8.240 nan 0.000 0.470 333 Q N 0.678 120.357 119.800 -0.200 0.000 2.394 333 Q HA 0.517 4.857 4.340 0.000 0.000 0.273 333 Q C -1.375 174.492 176.000 -0.222 0.000 1.089 333 Q CA -0.916 54.750 55.803 -0.228 0.000 0.812 333 Q CB 1.991 30.671 28.738 -0.096 0.000 1.353 333 Q HN 0.571 nan 8.270 nan 0.000 0.438 334 Y N 0.429 120.688 120.300 -0.067 0.000 2.309 334 Y HA 0.508 5.058 4.550 0.000 0.000 0.327 334 Y C 0.150 176.055 175.900 0.009 0.000 1.172 334 Y CA -0.481 57.623 58.100 0.006 0.000 1.280 334 Y CB 1.098 39.605 38.460 0.078 0.000 1.234 334 Y HN 0.588 nan 8.280 nan 0.000 0.512 335 A N 3.848 126.787 122.820 0.198 0.000 2.355 335 A HA 0.706 5.026 4.320 0.000 0.000 0.317 335 A C -0.939 176.672 177.584 0.045 0.000 1.094 335 A CA -0.765 51.301 52.037 0.048 0.000 0.764 335 A CB 1.084 20.058 19.000 -0.044 0.000 1.230 335 A HN 0.763 nan 8.150 nan 0.000 0.448 336 Q N 1.867 121.626 119.800 -0.068 0.000 2.484 336 Q HA 0.732 5.072 4.340 0.000 0.000 0.285 336 Q C -2.959 172.978 176.000 -0.104 0.000 1.097 336 Q CA -2.346 53.404 55.803 -0.090 0.000 0.802 336 Q CB 2.354 30.896 28.738 -0.326 0.000 1.444 336 Q HN 0.389 nan 8.270 nan 0.000 0.429 337 P HA 0.023 nan 4.420 nan 0.000 0.269 337 P C -0.860 176.374 177.300 -0.110 0.000 1.215 337 P CA 0.103 63.156 63.100 -0.079 0.000 0.780 337 P CB 0.926 32.591 31.700 -0.059 0.000 0.898 338 S N 0.797 116.433 115.700 -0.107 0.000 2.541 338 S HA 0.693 5.163 4.470 0.000 0.000 0.271 338 S C -3.101 171.445 174.600 -0.089 0.000 1.133 338 S CA -1.628 56.511 58.200 -0.102 0.000 0.876 338 S CB 0.907 64.044 63.200 -0.106 0.000 1.105 338 S HN 0.148 nan 8.310 nan 0.000 0.470 339 P HA 0.374 nan 4.420 nan 0.000 0.272 339 P C -0.931 176.342 177.300 -0.044 0.000 1.230 339 P CA -0.343 62.722 63.100 -0.058 0.000 0.788 339 P CB 0.216 31.888 31.700 -0.047 0.000 0.949 340 N N 1.492 120.174 118.700 -0.031 0.000 2.776 340 N HA 0.238 4.978 4.740 0.000 0.000 0.245 340 N C -2.517 173.004 175.510 0.018 0.000 1.121 340 N CA -2.238 50.821 53.050 0.014 0.000 0.852 340 N CB 0.337 38.818 38.487 -0.009 0.000 1.142 340 N HN 0.147 nan 8.380 nan 0.000 0.514 341 P HA 0.069 nan 4.420 nan 0.000 0.238 341 P C 1.152 178.402 177.300 -0.083 0.000 1.794 341 P CA -0.362 62.740 63.100 0.004 0.000 1.088 341 P CB 0.278 31.997 31.700 0.032 0.000 1.923 342 V N -0.127 119.602 119.914 -0.308 0.000 2.720 342 V HA -0.183 3.937 4.120 0.000 0.000 0.256 342 V C 1.491 177.361 176.094 -0.373 0.000 1.082 342 V CA 1.485 63.360 62.300 -0.708 0.000 1.101 342 V CB -1.307 30.233 31.823 -0.471 0.000 0.693 342 V HN 0.186 nan 8.190 nan 0.000 0.479 343 N N 0.609 119.199 118.700 -0.182 0.000 2.412 343 N HA 0.081 4.821 4.740 0.000 0.000 0.184 343 N C 1.019 176.499 175.510 -0.050 0.000 1.101 343 N CA 0.846 53.835 53.050 -0.102 0.000 0.881 343 N CB 0.166 38.609 38.487 -0.072 0.000 0.969 343 N HN 0.578 nan 8.380 nan 0.000 0.459 344 S N 0.533 116.219 115.700 -0.023 0.000 2.562 344 S HA 0.040 4.510 4.470 0.000 0.000 0.281 344 S C 1.695 176.317 174.600 0.037 0.000 1.333 344 S CA -0.200 58.010 58.200 0.016 0.000 1.052 344 S CB 0.704 63.931 63.200 0.045 0.000 0.884 344 S HN 0.455 nan 8.310 nan 0.000 0.506 345 T N 1.621 116.188 114.554 0.021 0.000 2.962 345 T HA -0.141 4.209 4.350 0.000 0.000 0.270 345 T C 1.092 175.811 174.700 0.032 0.000 1.088 345 T CA 1.316 63.429 62.100 0.021 0.000 1.127 345 T CB -0.572 68.300 68.868 0.007 0.000 0.883 345 T HN 0.744 nan 8.240 nan 0.000 0.493 346 N N 0.728 119.448 118.700 0.034 0.000 2.276 346 N HA -0.037 4.703 4.740 0.000 0.000 0.212 346 N C 0.205 175.736 175.510 0.035 0.000 1.127 346 N CA -0.494 52.569 53.050 0.021 0.000 0.834 346 N CB -1.072 37.417 38.487 0.004 0.000 1.014 346 N HN 0.634 nan 8.380 nan 0.000 0.491 347 H N 0.926 119.982 119.070 -0.024 0.000 2.928 347 H HA 0.079 4.635 4.556 0.000 0.000 0.338 347 H C -0.411 174.903 175.328 -0.023 0.000 1.047 347 H CA 0.812 56.845 56.048 -0.025 0.000 1.435 347 H CB 0.779 30.527 29.762 -0.023 0.000 1.428 347 H HN 0.364 nan 8.280 nan 0.000 0.590 348 T N 0.861 115.021 114.554 -0.657 0.000 2.924 348 T HA 0.545 4.895 4.350 0.000 0.000 0.291 348 T C 1.186 175.509 174.700 -0.628 0.000 1.045 348 T CA -0.425 61.394 62.100 -0.469 0.000 1.015 348 T CB 1.649 70.365 68.868 -0.253 0.000 1.103 348 T HN 0.592 nan 8.240 nan 0.000 0.496 349 A N 1.324 123.969 122.820 -0.292 0.000 1.978 349 A HA -0.031 4.289 4.320 0.000 0.000 0.220 349 A C 2.121 179.588 177.584 -0.195 0.000 1.170 349 A CA 1.742 53.667 52.037 -0.187 0.000 0.636 349 A CB -1.062 17.656 19.000 -0.469 0.000 0.810 349 A HN 0.817 nan 8.150 nan 0.000 0.448 350 M N -0.903 118.582 119.600 -0.191 0.000 2.358 350 M HA 0.016 4.496 4.480 0.000 0.000 0.264 350 M C 1.990 178.200 176.300 -0.150 0.000 1.064 350 M CA 1.171 56.414 55.300 -0.094 0.000 1.093 350 M CB -0.625 31.968 32.600 -0.012 0.000 1.401 350 M HN 0.366 nan 8.290 nan 0.000 0.440 351 M N -0.495 118.968 119.600 -0.229 0.000 2.394 351 M HA -0.137 4.343 4.480 0.000 0.000 0.264 351 M C 1.029 177.228 176.300 -0.169 0.000 1.073 351 M CA 0.808 55.992 55.300 -0.192 0.000 1.111 351 M CB -0.394 32.084 32.600 -0.204 0.000 1.401 351 M HN 0.150 nan 8.290 nan 0.000 0.448 352 D N 0.990 121.290 120.400 -0.168 0.000 2.218 352 D HA -0.090 4.550 4.640 0.000 0.000 0.204 352 D C 1.894 177.743 176.300 -0.753 0.000 0.976 352 D CA 1.225 55.102 54.000 -0.205 0.000 0.853 352 D CB 0.009 40.833 40.800 0.040 0.000 0.939 352 D HN 0.361 nan 8.370 nan 0.000 0.481 353 A N 0.267 122.445 122.820 -1.069 0.000 2.121 353 A HA 0.201 4.521 4.320 0.000 0.000 0.218 353 A C 1.809 179.033 177.584 -0.601 0.000 1.154 353 A CA 1.303 52.525 52.037 -1.358 0.000 0.679 353 A CB -0.451 18.065 19.000 -0.806 0.000 0.795 353 A HN 0.265 nan 8.150 nan 0.000 0.458 354 G N -2.030 106.548 108.800 -0.371 0.000 2.246 354 G HA2 0.179 4.139 3.960 0.000 0.000 0.273 354 G HA3 0.179 4.139 3.960 0.000 0.000 0.273 354 G C 0.116 174.908 174.900 -0.180 0.000 1.055 354 G CA 0.551 45.522 45.100 -0.215 0.000 0.851 354 G HN 1.793 nan 8.290 nan 0.000 0.500 355 A N -0.715 121.991 122.820 -0.191 0.000 2.486 355 A HA 0.847 5.167 4.320 0.000 0.000 0.300 355 A C -0.278 177.224 177.584 -0.137 0.000 1.048 355 A CA -0.073 51.867 52.037 -0.161 0.000 0.696 355 A CB 1.530 20.413 19.000 -0.195 0.000 1.278 355 A HN 0.805 nan 8.150 nan 0.000 0.405 356 K N 2.298 122.617 120.400 -0.135 0.000 2.182 356 K HA 0.737 5.057 4.320 0.000 0.000 0.262 356 K C -1.532 174.994 176.600 -0.124 0.000 0.957 356 K CA -0.482 55.729 56.287 -0.127 0.000 0.842 356 K CB 0.860 33.267 32.500 -0.155 0.000 1.099 356 K HN 0.661 nan 8.250 nan 0.000 0.438 357 L N 3.665 124.834 121.223 -0.089 0.000 2.322 357 L HA 0.503 4.843 4.340 0.000 0.000 0.281 357 L C 0.006 176.787 176.870 -0.148 0.000 1.014 357 L CA -0.690 54.098 54.840 -0.087 0.000 0.815 357 L CB 1.899 43.938 42.059 -0.034 0.000 1.247 357 L HN 0.902 nan 8.230 nan 0.000 0.421 358 T N -2.307 112.140 114.554 -0.177 0.000 2.838 358 T HA 0.463 4.813 4.350 0.000 0.000 0.292 358 T C -0.169 174.325 174.700 -0.344 0.000 1.113 358 T CA -0.481 61.510 62.100 -0.181 0.000 1.008 358 T CB 1.304 70.188 68.868 0.026 0.000 1.259 358 T HN 0.338 nan 8.240 nan 0.000 0.520 359 Y N -0.557 119.913 120.300 0.283 0.000 2.481 359 Y HA 0.559 5.109 4.550 0.000 0.000 0.247 359 Y C 0.348 176.446 175.900 0.331 0.000 1.151 359 Y CA -0.658 57.632 58.100 0.317 0.000 1.238 359 Y CB 0.382 39.103 38.460 0.436 0.000 1.179 359 Y HN 0.409 nan 8.280 nan 0.000 0.524 360 I N 1.413 122.123 120.570 0.235 0.000 2.509 360 I HA 0.240 4.410 4.170 0.000 0.000 0.293 360 I C -0.423 175.596 176.117 -0.164 0.000 1.020 360 I CA -1.131 60.037 61.300 -0.220 0.000 1.088 360 I CB 1.532 39.135 38.000 -0.663 0.000 1.267 360 I HN 0.058 nan 8.210 nan 0.000 0.430 361 N N 4.835 123.190 118.700 -0.574 0.000 2.476 361 N HA 0.353 5.093 4.740 0.000 0.000 0.287 361 N C 0.744 175.714 175.510 -0.900 0.000 1.262 361 N CA -0.355 52.112 53.050 -0.972 0.000 0.980 361 N CB 0.693 38.355 38.487 -1.375 0.000 1.163 361 N HN 0.601 nan 8.380 nan 0.000 0.592 362 A N -0.541 121.488 122.820 -1.319 0.000 2.015 362 A HA -0.028 4.292 4.320 0.000 0.000 0.219 362 A C 1.660 178.978 177.584 -0.443 0.000 1.163 362 A CA 1.218 52.646 52.037 -1.015 0.000 0.646 362 A CB -0.826 17.648 19.000 -0.878 0.000 0.806 362 A HN 0.655 nan 8.150 nan 0.000 0.448 363 S N -1.571 113.907 115.700 -0.371 0.000 2.605 363 S HA 0.377 4.847 4.470 0.000 0.000 0.217 363 S C 1.299 175.798 174.600 -0.169 0.000 0.958 363 S CA 0.695 58.766 58.200 -0.215 0.000 0.919 363 S CB 0.138 63.226 63.200 -0.187 0.000 0.780 363 S HN 1.527 nan 8.310 nan 0.000 0.507 364 G N 1.776 110.444 108.800 -0.219 0.000 2.157 364 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 364 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 364 G C -0.033 174.738 174.900 -0.215 0.000 0.982 364 G CA -0.159 44.818 45.100 -0.207 0.000 0.650 364 G HN 0.647 nan 8.290 nan 0.000 0.527 365 H N 0.092 118.999 119.070 -0.273 0.000 2.819 365 H HA 0.408 4.964 4.556 0.000 0.000 0.303 365 H C -0.319 174.901 175.328 -0.181 0.000 1.058 365 H CA -0.278 55.669 56.048 -0.167 0.000 1.471 365 H CB 0.243 29.942 29.762 -0.104 0.000 1.480 365 H HN 0.190 nan 8.280 nan 0.000 0.517 366 Y N 5.037 125.040 120.300 -0.496 0.000 2.359 366 Y HA -0.035 4.515 4.550 0.000 0.000 0.330 366 Y C 1.698 177.246 175.900 -0.587 0.000 1.143 366 Y CA 0.053 57.875 58.100 -0.464 0.000 1.318 366 Y CB 0.693 38.776 38.460 -0.629 0.000 1.234 366 Y HN 0.660 nan 8.280 nan 0.000 0.522 367 I N 1.334 121.930 120.570 0.044 0.000 2.614 367 I HA -0.028 4.142 4.170 0.000 0.000 0.258 367 I C 1.010 177.245 176.117 0.196 0.000 1.189 367 I CA 1.458 62.828 61.300 0.117 0.000 1.462 367 I CB -0.183 37.809 38.000 -0.013 0.000 1.092 367 I HN 0.794 nan 8.210 nan 0.000 0.442 368 G N -0.781 108.111 108.800 0.154 0.000 2.341 368 G HA2 0.275 4.235 3.960 0.000 0.000 0.299 368 G HA3 0.275 4.235 3.960 0.000 0.000 0.299 368 G C -3.063 171.886 174.900 0.082 0.000 1.274 368 G CA -0.776 44.406 45.100 0.136 0.000 0.853 368 G HN -0.193 nan 8.290 nan 0.000 0.493 369 P HA 0.376 nan 4.420 nan 0.000 0.271 369 P C -0.037 177.303 177.300 0.067 0.000 1.233 369 P CA -0.571 62.479 63.100 -0.083 0.000 0.789 369 P CB 0.539 32.117 31.700 -0.203 0.000 0.951 370 L N 1.900 123.211 121.223 0.147 0.000 2.499 370 L HA 0.086 4.426 4.340 0.000 0.000 0.273 370 L C 0.654 177.618 176.870 0.158 0.000 1.195 370 L CA 0.637 55.417 54.840 -0.100 0.000 0.882 370 L CB -0.605 41.393 42.059 -0.100 0.000 1.133 370 L HN 0.318 nan 8.230 nan 0.000 0.483 371 F N 2.940 122.805 119.950 -0.142 0.000 2.490 371 F HA 0.326 4.853 4.527 0.000 0.000 0.280 371 F C 0.585 176.280 175.800 -0.176 0.000 1.030 371 F CA 0.308 58.320 58.000 0.019 0.000 1.367 371 F CB 0.411 39.446 39.000 0.059 0.000 1.131 371 F HN 0.610 nan 8.300 nan 0.000 0.632 372 E N 1.320 121.358 120.200 -0.270 0.000 2.307 372 E HA 0.215 4.565 4.350 0.000 0.000 0.280 372 E C -1.584 174.853 176.600 -0.272 0.000 0.900 372 E CA -0.778 55.436 56.400 -0.310 0.000 0.790 372 E CB 1.455 31.039 29.700 -0.194 0.000 1.261 372 E HN -0.092 nan 8.360 nan 0.000 0.405 373 K N 2.771 123.038 120.400 -0.221 0.000 2.249 373 K HA 0.138 4.458 4.320 0.000 0.000 0.280 373 K C -0.860 175.679 176.600 -0.101 0.000 1.033 373 K CA -0.221 55.968 56.287 -0.163 0.000 0.946 373 K CB 1.008 33.435 32.500 -0.121 0.000 1.005 373 K HN 0.379 nan 8.250 nan 0.000 0.469 374 D N 4.313 124.674 120.400 -0.066 0.000 2.473 374 D HA 0.142 4.782 4.640 0.000 0.000 0.226 374 D C -0.095 176.202 176.300 -0.005 0.000 1.089 374 D CA -0.147 53.840 54.000 -0.021 0.000 0.883 374 D CB 0.740 41.542 40.800 0.004 0.000 1.029 374 D HN 0.572 nan 8.370 nan 0.000 0.517 375 K N 1.769 122.167 120.400 -0.004 0.000 2.283 375 K HA -0.071 4.249 4.320 0.000 0.000 0.202 375 K C 1.589 178.199 176.600 0.017 0.000 1.048 375 K CA 0.709 56.999 56.287 0.005 0.000 0.948 375 K CB 0.289 32.791 32.500 0.003 0.000 0.742 375 K HN 0.358 nan 8.250 nan 0.000 0.458 376 A N 1.204 124.038 122.820 0.024 0.000 1.970 376 A HA -0.093 4.227 4.320 0.000 0.000 0.216 376 A C 0.532 178.137 177.584 0.035 0.000 1.170 376 A CA 0.975 53.030 52.037 0.030 0.000 0.645 376 A CB 0.190 19.211 19.000 0.035 0.000 0.816 376 A HN 0.188 nan 8.150 nan 0.000 0.447 377 D N -1.869 118.554 120.400 0.039 0.000 2.375 377 D HA 0.369 5.009 4.640 0.000 0.000 0.241 377 D C 0.269 176.603 176.300 0.057 0.000 1.361 377 D CA -0.162 53.868 54.000 0.050 0.000 0.995 377 D CB 1.064 41.898 40.800 0.057 0.000 1.312 377 D HN -0.077 nan 8.370 nan 0.000 0.576 378 S N 0.968 116.702 115.700 0.056 0.000 2.447 378 S HA -0.125 4.345 4.470 0.000 0.000 0.233 378 S C 1.946 176.613 174.600 0.111 0.000 1.006 378 S CA 1.542 59.780 58.200 0.063 0.000 0.957 378 S CB -0.101 63.132 63.200 0.054 0.000 0.773 378 S HN 0.755 nan 8.310 nan 0.000 0.507 379 T N -0.319 114.310 114.554 0.126 0.000 3.072 379 T HA -0.023 4.327 4.350 0.000 0.000 0.266 379 T C 0.509 175.340 174.700 0.218 0.000 1.127 379 T CA 0.919 63.129 62.100 0.184 0.000 1.107 379 T CB -0.223 68.733 68.868 0.147 0.000 0.910 379 T HN 0.157 nan 8.240 nan 0.000 0.513 380 D N 0.913 121.414 120.400 0.168 0.000 2.363 380 D HA 0.187 4.827 4.640 0.000 0.000 0.214 380 D C 0.057 176.431 176.300 0.122 0.000 1.093 380 D CA -0.283 53.819 54.000 0.169 0.000 0.837 380 D CB -0.291 40.579 40.800 0.117 0.000 0.948 380 D HN 0.302 nan 8.370 nan 0.000 0.507 381 N N 0.869 119.621 118.700 0.087 0.000 2.345 381 N HA 0.023 4.763 4.740 0.000 0.000 0.243 381 N C 0.259 175.604 175.510 -0.276 0.000 1.246 381 N CA 0.406 53.388 53.050 -0.115 0.000 0.863 381 N CB 0.873 39.250 38.487 -0.184 0.000 1.096 381 N HN 0.141 nan 8.380 nan 0.000 0.446 382 I N 1.831 122.050 120.570 -0.585 0.000 2.428 382 I HA 0.266 4.437 4.170 0.000 0.000 0.296 382 I C -0.503 175.036 176.117 -0.963 0.000 0.985 382 I CA -0.605 60.062 61.300 -1.055 0.000 1.260 382 I CB 0.650 38.184 38.000 -0.776 0.000 1.389 382 I HN 0.314 nan 8.210 nan 0.000 0.484 383 Y N 3.993 123.913 120.300 -0.634 0.000 2.499 383 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 383 Y C -0.164 175.803 175.900 0.111 0.000 0.987 383 Y CA -0.821 57.228 58.100 -0.085 0.000 1.044 383 Y CB 1.574 40.049 38.460 0.024 0.000 1.245 383 Y HN 0.438 nan 8.280 nan 0.000 0.461 384 Y N -0.448 120.082 120.300 0.383 0.000 2.565 384 Y HA 0.732 5.282 4.550 0.000 0.000 0.325 384 Y C -1.460 174.758 175.900 0.530 0.000 1.221 384 Y CA -2.064 56.311 58.100 0.458 0.000 1.316 384 Y CB 1.186 40.045 38.460 0.666 0.000 1.404 384 Y HN 0.529 nan 8.280 nan 0.000 0.527 385 Y N 1.837 122.499 120.300 0.603 0.000 2.347 385 Y HA 0.389 4.939 4.550 0.000 0.000 0.339 385 Y C -2.730 173.309 175.900 0.231 0.000 1.152 385 Y CA -3.080 55.218 58.100 0.330 0.000 1.321 385 Y CB 1.462 40.086 38.460 0.273 0.000 1.137 385 Y HN 0.374 nan 8.280 nan 0.000 0.486 386 P HA -0.162 nan 4.420 nan 0.000 0.218 386 P C 1.324 178.051 177.300 -0.956 0.000 1.148 386 P CA 1.642 64.350 63.100 -0.652 0.000 0.822 386 P CB 0.361 31.881 31.700 -0.300 0.000 0.784 387 K N -0.183 119.281 120.400 -1.559 0.000 2.280 387 K HA -0.070 4.250 4.320 0.000 0.000 0.202 387 K C 2.103 178.089 176.600 -1.022 0.000 1.047 387 K CA 1.285 56.415 56.287 -1.928 0.000 0.942 387 K CB -0.899 30.628 32.500 -1.623 0.000 0.739 387 K HN 0.068 nan 8.250 nan 0.000 0.457 388 G N 1.384 109.775 108.800 -0.682 0.000 2.450 388 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 388 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 388 G C 1.406 175.955 174.900 -0.585 0.000 1.130 388 G CA 0.725 45.752 45.100 -0.122 0.000 0.760 388 G HN 0.386 nan 8.290 nan 0.000 0.557 389 I N -1.080 119.025 120.570 -0.775 0.000 2.394 389 I HA -0.095 4.075 4.170 0.000 0.000 0.251 389 I C 2.372 178.298 176.117 -0.319 0.000 1.136 389 I CA 0.960 61.829 61.300 -0.718 0.000 1.425 389 I CB -0.025 37.764 38.000 -0.353 0.000 1.079 389 I HN 0.291 nan 8.210 nan 0.000 0.425 390 Y N 1.109 121.185 120.300 -0.372 0.000 2.145 390 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 390 Y C 2.680 178.379 175.900 -0.335 0.000 1.145 390 Y CA 1.969 59.929 58.100 -0.234 0.000 1.148 390 Y CB -0.525 37.841 38.460 -0.157 0.000 0.981 390 Y HN 0.121 nan 8.280 nan 0.000 0.507 391 S N -0.574 114.969 115.700 -0.260 0.000 2.368 391 S HA -0.192 4.278 4.470 0.000 0.000 0.225 391 S C 2.167 176.276 174.600 -0.819 0.000 1.030 391 S CA 1.419 59.178 58.200 -0.734 0.000 0.999 391 S CB -0.771 61.530 63.200 -1.500 0.000 0.844 391 S HN 0.325 nan 8.310 nan 0.000 0.459 392 V N 2.335 121.949 119.914 -0.500 0.000 2.261 392 V HA -0.195 3.925 4.120 0.000 0.000 0.246 392 V C 2.432 178.609 176.094 0.139 0.000 1.047 392 V CA 1.537 63.823 62.300 -0.022 0.000 1.015 392 V CB -0.572 31.289 31.823 0.064 0.000 0.642 392 V HN 0.444 nan 8.190 nan 0.000 0.446 393 M N -0.197 119.378 119.600 -0.041 0.000 2.117 393 M HA -0.168 4.312 4.480 0.000 0.000 0.262 393 M C 2.065 178.385 176.300 0.033 0.000 1.065 393 M CA 2.026 57.331 55.300 0.008 0.000 1.114 393 M CB -1.524 31.025 32.600 -0.084 0.000 1.361 393 M HN 0.495 nan 8.290 nan 0.000 0.408 394 D N -0.416 119.918 120.400 -0.110 0.000 2.104 394 D HA -0.246 4.394 4.640 0.000 0.000 0.194 394 D C 2.004 178.337 176.300 0.054 0.000 0.994 394 D CA 1.443 55.386 54.000 -0.095 0.000 0.830 394 D CB -0.219 40.476 40.800 -0.174 0.000 0.959 394 D HN 0.349 nan 8.370 nan 0.000 0.452 395 Y N -0.434 119.843 120.300 -0.037 0.000 2.181 395 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 395 Y C 1.891 177.832 175.900 0.069 0.000 1.146 395 Y CA 1.528 59.658 58.100 0.050 0.000 1.164 395 Y CB -0.575 38.004 38.460 0.199 0.000 0.982 395 Y HN -0.005 nan 8.280 nan 0.000 0.515 396 F N 0.721 120.771 119.950 0.167 0.000 2.126 396 F HA -0.197 4.330 4.527 0.000 0.000 0.299 396 F C 2.581 178.408 175.800 0.046 0.000 1.096 396 F CA 2.146 60.251 58.000 0.175 0.000 1.255 396 F CB -0.603 38.544 39.000 0.245 0.000 0.997 396 F HN -0.012 nan 8.300 nan 0.000 0.479 397 K N 0.147 120.651 120.400 0.174 0.000 2.026 397 K HA -0.197 4.124 4.320 0.000 0.000 0.208 397 K C 1.844 178.419 176.600 -0.043 0.000 1.048 397 K CA 1.832 58.167 56.287 0.079 0.000 0.929 397 K CB -0.111 32.419 32.500 0.050 0.000 0.713 397 K HN 0.142 nan 8.250 nan 0.000 0.439 398 N N 0.642 119.268 118.700 -0.123 0.000 2.207 398 N HA -0.115 4.625 4.740 0.000 0.000 0.182 398 N C 1.595 176.866 175.510 -0.398 0.000 1.020 398 N CA 1.129 54.058 53.050 -0.201 0.000 0.858 398 N CB -0.058 38.341 38.487 -0.146 0.000 0.991 398 N HN 0.142 nan 8.380 nan 0.000 0.427 399 K N -0.400 119.603 120.400 -0.661 0.000 2.262 399 K HA 0.090 4.410 4.320 0.000 0.000 0.200 399 K C -0.113 175.865 176.600 -1.036 0.000 1.049 399 K CA 0.769 56.444 56.287 -1.020 0.000 0.979 399 K CB 0.152 31.602 32.500 -1.750 0.000 0.773 399 K HN 0.078 nan 8.250 nan 0.000 0.474 400 Y N -0.295 119.760 120.300 -0.407 0.000 2.699 400 Y HA 0.247 4.797 4.550 0.000 0.000 0.282 400 Y C -1.102 174.853 175.900 0.091 0.000 1.058 400 Y CA -1.317 56.678 58.100 -0.176 0.000 1.194 400 Y CB -0.280 38.117 38.460 -0.106 0.000 1.193 400 Y HN 0.016 nan 8.280 nan 0.000 0.562 401 Y N -0.959 119.425 120.300 0.140 0.000 3.568 401 Y HA -0.329 4.221 4.550 0.000 0.000 0.220 401 Y C 0.710 176.710 175.900 0.168 0.000 1.319 401 Y CA 0.295 58.481 58.100 0.144 0.000 1.629 401 Y CB -2.257 36.304 38.460 0.168 0.000 1.515 401 Y HN 0.501 nan 8.280 nan 0.000 0.613 402 N N -0.825 118.000 118.700 0.207 0.000 2.667 402 N HA -0.133 4.607 4.740 0.000 0.000 0.263 402 N C -2.459 173.198 175.510 0.246 0.000 1.038 402 N CA 0.761 53.924 53.050 0.189 0.000 0.749 402 N CB 0.209 38.782 38.487 0.144 0.000 0.892 402 N HN 0.471 nan 8.380 nan 0.000 0.546 403 P HA 0.186 nan 4.420 nan 0.000 0.276 403 P C -0.094 177.365 177.300 0.265 0.000 1.244 403 P CA -0.771 62.543 63.100 0.356 0.000 0.801 403 P CB 0.767 32.706 31.700 0.399 0.000 1.006 404 L N 2.368 123.764 121.223 0.289 0.000 2.410 404 L HA 0.299 4.639 4.340 0.000 0.000 0.273 404 L C -0.417 176.598 176.870 0.241 0.000 1.144 404 L CA 0.174 55.147 54.840 0.221 0.000 0.863 404 L CB -0.684 41.547 42.059 0.286 0.000 1.140 404 L HN 0.219 nan 8.230 nan 0.000 0.463 405 I N 5.437 126.026 120.570 0.033 0.000 2.545 405 I HA 0.338 4.508 4.170 0.000 0.000 0.292 405 I C -1.260 174.687 176.117 -0.283 0.000 1.040 405 I CA -0.573 60.738 61.300 0.018 0.000 1.068 405 I CB 1.728 39.724 38.000 -0.007 0.000 1.251 405 I HN 0.469 nan 8.210 nan 0.000 0.424 406 Y N 4.379 124.716 120.300 0.061 0.000 2.364 406 Y HA 0.428 4.978 4.550 0.000 0.000 0.340 406 Y C -0.084 175.768 175.900 -0.081 0.000 0.975 406 Y CA -0.950 57.082 58.100 -0.114 0.000 1.089 406 Y CB 1.950 40.267 38.460 -0.237 0.000 1.192 406 Y HN 0.120 nan 8.280 nan 0.000 0.454 407 V N 3.390 123.313 119.914 0.014 0.000 2.387 407 V HA 0.030 4.150 4.120 0.000 0.000 0.260 407 V C 0.727 176.748 176.094 -0.120 0.000 1.054 407 V CA 0.365 62.665 62.300 -0.000 0.000 0.967 407 V CB 0.191 32.088 31.823 0.124 0.000 1.036 407 V HN 1.049 nan 8.190 nan 0.000 0.481 408 T N 1.188 115.688 114.554 -0.090 0.000 3.081 408 T HA 0.296 4.646 4.350 0.000 0.000 0.250 408 T C 0.332 174.982 174.700 -0.084 0.000 1.100 408 T CA 0.007 62.041 62.100 -0.110 0.000 1.038 408 T CB 0.196 69.051 68.868 -0.021 0.000 0.962 408 T HN 0.680 nan 8.240 nan 0.000 0.516 409 E N 0.731 120.852 120.200 -0.131 0.000 2.378 409 E HA 0.441 4.791 4.350 0.000 0.000 0.283 409 E C -1.524 174.863 176.600 -0.356 0.000 0.979 409 E CA -0.824 55.504 56.400 -0.121 0.000 0.795 409 E CB 1.845 31.509 29.700 -0.059 0.000 1.221 409 E HN 0.196 nan 8.360 nan 0.000 0.428 410 N N 1.352 119.857 118.700 -0.325 0.000 2.718 410 N HA 0.467 5.207 4.740 0.000 0.000 0.260 410 N C -1.410 174.139 175.510 0.064 0.000 1.089 410 N CA -0.139 52.717 53.050 -0.323 0.000 1.021 410 N CB 1.906 40.368 38.487 -0.042 0.000 1.618 410 N HN 0.669 nan 8.380 nan 0.000 0.554 411 G N 1.891 110.824 108.800 0.223 0.000 2.342 411 G HA2 0.488 4.448 3.960 0.000 0.000 0.297 411 G HA3 0.488 4.448 3.960 0.000 0.000 0.297 411 G C -2.081 172.880 174.900 0.102 0.000 1.313 411 G CA -0.582 44.700 45.100 0.304 0.000 0.830 411 G HN 0.546 nan 8.290 nan 0.000 0.506 412 I N 0.118 120.645 120.570 -0.071 0.000 2.827 412 I HA 0.632 4.802 4.170 0.000 0.000 0.298 412 I C 0.116 175.762 176.117 -0.784 0.000 1.235 412 I CA -0.766 60.184 61.300 -0.583 0.000 1.021 412 I CB 2.282 39.701 38.000 -0.968 0.000 1.259 412 I HN 0.907 nan 8.210 nan 0.000 0.427 413 S N 3.392 118.300 115.700 -1.320 0.000 2.672 413 S HA 0.806 5.276 4.470 0.000 0.000 0.276 413 S C -0.317 173.900 174.600 -0.638 0.000 1.207 413 S CA -0.145 57.276 58.200 -1.299 0.000 1.002 413 S CB 1.645 64.016 63.200 -1.382 0.000 0.998 413 S HN 0.730 nan 8.310 nan 0.000 0.542 414 T N -1.575 112.721 114.554 -0.430 0.000 2.907 414 T HA 0.698 5.048 4.350 0.000 0.000 0.292 414 T C -3.352 171.248 174.700 -0.168 0.000 1.043 414 T CA -2.251 59.706 62.100 -0.237 0.000 1.003 414 T CB 1.152 69.938 68.868 -0.138 0.000 1.084 414 T HN 0.429 nan 8.240 nan 0.000 0.483 415 P HA 0.249 nan 4.420 nan 0.000 0.271 415 P C 1.124 178.425 177.300 0.001 0.000 1.216 415 P CA -0.175 62.889 63.100 -0.060 0.000 0.776 415 P CB 0.325 32.000 31.700 -0.043 0.000 0.881 416 G N 1.715 110.535 108.800 0.034 0.000 2.598 416 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 416 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 416 G C 0.821 175.776 174.900 0.092 0.000 1.131 416 G CA 0.271 45.431 45.100 0.101 0.000 0.785 416 G HN 0.375 nan 8.290 nan 0.000 0.539 417 D N 0.526 120.959 120.400 0.054 0.000 2.347 417 D HA 0.026 4.666 4.640 0.000 0.000 0.215 417 D C 1.085 177.413 176.300 0.047 0.000 0.976 417 D CA 0.241 54.269 54.000 0.048 0.000 0.884 417 D CB 0.177 40.994 40.800 0.029 0.000 0.915 417 D HN 0.424 nan 8.370 nan 0.000 0.526 418 E N 1.369 121.597 120.200 0.046 0.000 2.398 418 E HA 0.045 4.395 4.350 0.000 0.000 0.263 418 E C 0.501 177.136 176.600 0.058 0.000 1.046 418 E CA -0.358 56.066 56.400 0.040 0.000 0.908 418 E CB 0.539 30.258 29.700 0.031 0.000 0.963 418 E HN 0.223 nan 8.360 nan 0.000 0.431 419 N N 1.461 120.180 118.700 0.032 0.000 2.364 419 N HA -0.009 4.731 4.740 0.000 0.000 0.264 419 N C 0.739 176.246 175.510 -0.006 0.000 1.263 419 N CA -0.296 52.770 53.050 0.026 0.000 0.959 419 N CB 0.512 39.002 38.487 0.005 0.000 1.204 419 N HN 0.402 nan 8.380 nan 0.000 0.550 420 R N -0.493 119.971 120.500 -0.060 0.000 2.091 420 R HA -0.125 4.215 4.340 0.000 0.000 0.238 420 R C 0.907 177.026 176.300 -0.302 0.000 1.136 420 R CA 1.463 57.397 56.100 -0.277 0.000 0.959 420 R CB -0.315 29.787 30.300 -0.330 0.000 0.856 420 R HN 0.567 nan 8.270 nan 0.000 0.437 421 N N 0.739 119.334 118.700 -0.175 0.000 2.120 421 N HA -0.176 4.564 4.740 0.000 0.000 0.188 421 N C 1.750 177.197 175.510 -0.105 0.000 1.024 421 N CA 1.514 54.481 53.050 -0.139 0.000 0.852 421 N CB -0.256 38.183 38.487 -0.080 0.000 1.003 421 N HN 0.400 nan 8.380 nan 0.000 0.424 422 Q N 0.063 119.824 119.800 -0.065 0.000 2.050 422 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 422 Q C 2.088 178.058 176.000 -0.050 0.000 0.980 422 Q CA 1.447 57.231 55.803 -0.032 0.000 0.840 422 Q CB -0.099 28.635 28.738 -0.006 0.000 0.898 422 Q HN 0.256 nan 8.270 nan 0.000 0.424 423 S N 0.328 115.998 115.700 -0.050 0.000 2.383 423 S HA -0.116 4.354 4.470 0.000 0.000 0.229 423 S C 1.813 176.371 174.600 -0.071 0.000 1.030 423 S CA 1.039 59.231 58.200 -0.013 0.000 1.002 423 S CB -0.059 63.214 63.200 0.120 0.000 0.829 423 S HN 0.313 nan 8.310 nan 0.000 0.467 424 M N 0.565 120.058 119.600 -0.178 0.000 2.319 424 M HA 0.150 4.630 4.480 0.000 0.000 0.265 424 M C 0.612 176.795 176.300 -0.195 0.000 1.068 424 M CA 0.878 56.066 55.300 -0.187 0.000 1.118 424 M CB -0.965 31.493 32.600 -0.237 0.000 1.395 424 M HN 0.224 nan 8.290 nan 0.000 0.435 425 L N 2.612 123.716 121.223 -0.199 0.000 2.648 425 L HA 0.060 4.400 4.340 0.000 0.000 0.238 425 L C 0.106 176.762 176.870 -0.358 0.000 1.316 425 L CA -0.475 54.163 54.840 -0.336 0.000 1.241 425 L CB -0.520 41.479 42.059 -0.099 0.000 1.499 425 L HN 0.176 nan 8.230 nan 0.000 0.411 426 D N -1.170 119.017 120.400 -0.354 0.000 3.057 426 D HA -0.057 4.583 4.640 0.000 0.000 0.246 426 D C 0.889 177.088 176.300 -0.169 0.000 1.238 426 D CA -0.455 53.436 54.000 -0.181 0.000 0.949 426 D CB 0.126 40.862 40.800 -0.107 0.000 1.086 426 D HN 0.246 nan 8.370 nan 0.000 0.487 427 Y N 0.902 121.202 120.300 -0.000 0.000 2.274 427 Y HA -0.221 4.329 4.550 0.000 0.000 0.290 427 Y C 2.829 178.729 175.900 -0.000 0.000 1.145 427 Y CA 1.632 59.729 58.100 -0.006 0.000 1.203 427 Y CB -0.817 37.650 38.460 0.011 0.000 0.984 427 Y HN 0.302 nan 8.280 nan 0.000 0.533 428 T N -1.511 113.138 114.554 0.159 0.000 2.833 428 T HA -0.248 4.102 4.350 0.000 0.000 0.269 428 T C 1.933 176.679 174.700 0.077 0.000 1.054 428 T CA 1.494 63.676 62.100 0.136 0.000 1.135 428 T CB -0.297 68.630 68.868 0.099 0.000 0.869 428 T HN 0.355 nan 8.240 nan 0.000 0.466 429 R N 0.688 121.191 120.500 0.005 0.000 2.075 429 R HA 0.184 4.524 4.340 0.000 0.000 0.226 429 R C 2.486 178.754 176.300 -0.054 0.000 1.114 429 R CA 0.833 56.921 56.100 -0.020 0.000 0.972 429 R CB -0.388 29.886 30.300 -0.043 0.000 0.869 429 R HN 0.445 nan 8.270 nan 0.000 0.437 430 I N 1.333 121.823 120.570 -0.134 0.000 2.163 430 I HA -0.318 3.853 4.170 0.000 0.000 0.243 430 I C 1.587 177.439 176.117 -0.442 0.000 1.085 430 I CA 1.477 62.515 61.300 -0.436 0.000 1.347 430 I CB -0.367 37.384 38.000 -0.415 0.000 1.044 430 I HN 0.220 nan 8.210 nan 0.000 0.408 431 D N -0.072 120.221 120.400 -0.179 0.000 2.097 431 D HA -0.229 4.411 4.640 0.000 0.000 0.195 431 D C 1.938 178.062 176.300 -0.294 0.000 0.989 431 D CA 1.360 55.256 54.000 -0.173 0.000 0.827 431 D CB -0.421 40.453 40.800 0.124 0.000 0.966 431 D HN 0.368 nan 8.370 nan 0.000 0.456 432 Y N 1.262 121.428 120.300 -0.224 0.000 2.145 432 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 432 Y C 2.195 178.047 175.900 -0.080 0.000 1.145 432 Y CA 1.415 59.359 58.100 -0.261 0.000 1.148 432 Y CB -0.325 37.932 38.460 -0.339 0.000 0.981 432 Y HN -0.090 nan 8.280 nan 0.000 0.507 433 L N -0.324 120.917 121.223 0.030 0.000 2.027 433 L HA -0.242 4.098 4.340 0.000 0.000 0.206 433 L C 2.899 179.712 176.870 -0.094 0.000 1.074 433 L CA 1.406 56.266 54.840 0.034 0.000 0.745 433 L CB -1.122 40.990 42.059 0.088 0.000 0.898 433 L HN 0.565 nan 8.230 nan 0.000 0.433 434 c N -1.307 117.108 118.600 -0.309 0.000 2.440 434 c HA -0.073 4.498 4.570 0.000 0.000 0.278 434 c C 3.194 177.210 174.090 -0.125 0.000 1.295 434 c CA 0.329 56.541 56.329 -0.195 0.000 1.738 434 c CB -1.208 41.110 42.510 -0.320 0.000 1.987 434 c HN 0.613 nan 8.230 nan 0.000 0.492 435 S N 0.730 116.271 115.700 -0.264 0.000 2.383 435 S HA -0.211 4.259 4.470 0.000 0.000 0.227 435 S C 1.573 176.088 174.600 -0.143 0.000 1.026 435 S CA 1.740 59.782 58.200 -0.263 0.000 0.981 435 S CB -1.094 61.715 63.200 -0.653 0.000 0.818 435 S HN 0.785 nan 8.310 nan 0.000 0.472 436 H N 1.406 120.393 119.070 -0.139 0.000 2.357 436 H HA 0.253 4.809 4.556 0.000 0.000 0.301 436 H C 2.000 177.355 175.328 0.045 0.000 1.082 436 H CA 1.523 57.558 56.048 -0.022 0.000 1.342 436 H CB -0.337 29.354 29.762 -0.119 0.000 1.389 436 H HN 0.255 nan 8.280 nan 0.000 0.511 437 L N -0.729 120.535 121.223 0.068 0.000 2.131 437 L HA -0.211 4.129 4.340 0.000 0.000 0.210 437 L C 2.615 179.602 176.870 0.195 0.000 1.092 437 L CA 0.745 55.636 54.840 0.084 0.000 0.759 437 L CB -0.332 41.692 42.059 -0.058 0.000 0.903 437 L HN 0.464 nan 8.230 nan 0.000 0.435 438 c N -0.159 118.493 118.600 0.087 0.000 2.413 438 c HA -0.226 4.344 4.570 0.000 0.000 0.277 438 c C 2.701 176.739 174.090 -0.088 0.000 1.228 438 c CA 0.735 57.044 56.329 -0.032 0.000 1.731 438 c CB -0.831 41.594 42.510 -0.141 0.000 2.042 438 c HN 0.473 nan 8.230 nan 0.000 0.468 439 F N 0.291 120.239 119.950 -0.003 0.000 2.293 439 F HA 0.008 4.535 4.527 0.000 0.000 0.300 439 F C 1.998 177.844 175.800 0.077 0.000 1.086 439 F CA 1.207 59.224 58.000 0.028 0.000 1.375 439 F CB -0.644 38.324 39.000 -0.054 0.000 1.045 439 F HN 0.188 nan 8.300 nan 0.000 0.516 440 L N 0.447 121.813 121.223 0.239 0.000 2.056 440 L HA -0.197 4.143 4.340 0.000 0.000 0.207 440 L C 2.147 179.076 176.870 0.098 0.000 1.078 440 L CA 1.743 56.706 54.840 0.206 0.000 0.749 440 L CB -1.094 41.146 42.059 0.301 0.000 0.901 440 L HN 0.079 nan 8.230 nan 0.000 0.433 441 N N -0.137 118.525 118.700 -0.063 0.000 2.120 441 N HA -0.275 4.465 4.740 0.000 0.000 0.188 441 N C 1.973 177.352 175.510 -0.217 0.000 1.024 441 N CA 1.865 54.622 53.050 -0.488 0.000 0.852 441 N CB -0.207 37.785 38.487 -0.825 0.000 1.003 441 N HN 0.373 nan 8.380 nan 0.000 0.424 442 K N -0.278 120.078 120.400 -0.073 0.000 2.057 442 K HA -0.082 4.238 4.320 0.000 0.000 0.207 442 K C 1.831 178.501 176.600 0.116 0.000 1.049 442 K CA 1.140 57.452 56.287 0.042 0.000 0.931 442 K CB -0.371 32.183 32.500 0.089 0.000 0.714 442 K HN 0.120 nan 8.250 nan 0.000 0.440 443 V N 1.224 121.166 119.914 0.046 0.000 2.548 443 V HA -0.163 3.957 4.120 0.000 0.000 0.249 443 V C 2.001 177.989 176.094 -0.178 0.000 1.055 443 V CA 1.312 63.408 62.300 -0.341 0.000 1.065 443 V CB -0.169 31.272 31.823 -0.637 0.000 0.681 443 V HN 0.314 nan 8.190 nan 0.000 0.462 444 I N -0.342 120.176 120.570 -0.087 0.000 2.179 444 I HA -0.257 3.913 4.170 0.000 0.000 0.242 444 I C 2.555 178.639 176.117 -0.055 0.000 1.088 444 I CA 1.811 63.082 61.300 -0.049 0.000 1.357 444 I CB -0.405 37.584 38.000 -0.018 0.000 1.051 444 I HN 0.239 nan 8.210 nan 0.000 0.409 445 K N 0.416 120.772 120.400 -0.072 0.000 2.062 445 K HA -0.134 4.186 4.320 0.000 0.000 0.205 445 K C 1.967 178.556 176.600 -0.020 0.000 1.051 445 K CA 1.280 57.536 56.287 -0.052 0.000 0.941 445 K CB -0.029 32.427 32.500 -0.074 0.000 0.719 445 K HN 0.372 nan 8.250 nan 0.000 0.440 446 E N 0.007 120.208 120.200 0.001 0.000 2.190 446 E HA -0.028 4.322 4.350 0.000 0.000 0.191 446 E C 1.381 177.987 176.600 0.010 0.000 0.978 446 E CA 0.591 57.013 56.400 0.037 0.000 0.839 446 E CB 0.429 30.214 29.700 0.142 0.000 0.787 446 E HN 0.025 nan 8.360 nan 0.000 0.473 447 K N 0.302 120.671 120.400 -0.051 0.000 2.373 447 K HA 0.034 4.354 4.320 0.000 0.000 0.200 447 K C -0.178 176.397 176.600 -0.040 0.000 1.054 447 K CA 0.162 56.411 56.287 -0.064 0.000 1.065 447 K CB 0.748 33.154 32.500 -0.157 0.000 0.886 447 K HN -0.062 nan 8.250 nan 0.000 0.546 448 D N 1.232 121.614 120.400 -0.031 0.000 2.800 448 D HA -0.133 4.507 4.640 0.000 0.000 0.232 448 D C -0.340 175.963 176.300 0.004 0.000 1.137 448 D CA 0.574 54.571 54.000 -0.005 0.000 0.718 448 D CB -1.400 39.406 40.800 0.010 0.000 1.084 448 D HN 0.086 nan 8.370 nan 0.000 0.432 449 V N -1.358 118.547 119.914 -0.015 0.000 2.637 449 V HA 0.302 4.422 4.120 0.000 0.000 0.296 449 V C 1.011 177.127 176.094 0.037 0.000 1.046 449 V CA -0.524 61.781 62.300 0.009 0.000 1.066 449 V CB 1.535 33.348 31.823 -0.017 0.000 0.968 449 V HN 0.248 nan 8.190 nan 0.000 0.483 450 N N 4.202 122.933 118.700 0.051 0.000 3.178 450 N HA 0.185 4.925 4.740 0.000 0.000 0.300 450 N C -0.588 174.919 175.510 -0.005 0.000 1.242 450 N CA -0.054 53.022 53.050 0.043 0.000 1.192 450 N CB -0.323 38.202 38.487 0.063 0.000 1.463 450 N HN 0.693 nan 8.380 nan 0.000 0.539 451 V N 2.771 122.698 119.914 0.022 0.000 2.407 451 V HA 0.255 4.375 4.120 0.000 0.000 0.278 451 V C 1.054 177.097 176.094 -0.086 0.000 1.037 451 V CA -0.319 61.963 62.300 -0.029 0.000 0.900 451 V CB 1.591 33.501 31.823 0.145 0.000 0.983 451 V HN 0.388 nan 8.190 nan 0.000 0.459 452 K N 2.819 122.852 120.400 -0.613 0.000 2.438 452 K HA 0.453 4.773 4.320 0.000 0.000 0.206 452 K C 0.485 176.304 176.600 -1.302 0.000 1.081 452 K CA 0.152 55.976 56.287 -0.773 0.000 1.053 452 K CB 1.503 33.656 32.500 -0.579 0.000 0.908 452 K HN 0.871 nan 8.250 nan 0.000 0.556 453 G N 0.475 108.435 108.800 -1.400 0.000 2.523 453 G HA2 0.344 4.304 3.960 0.000 0.000 0.291 453 G HA3 0.344 4.304 3.960 0.000 0.000 0.291 453 G C -2.458 172.131 174.900 -0.519 0.000 1.450 453 G CA -0.583 43.763 45.100 -1.257 0.000 0.790 453 G HN 0.052 nan 8.290 nan 0.000 0.496 454 Y N 0.168 120.223 120.300 -0.408 0.000 2.362 454 Y HA 0.685 5.235 4.550 0.000 0.000 0.326 454 Y C -1.558 174.356 175.900 0.024 0.000 1.083 454 Y CA -1.016 57.066 58.100 -0.030 0.000 1.073 454 Y CB 1.592 40.210 38.460 0.265 0.000 1.211 454 Y HN 0.492 nan 8.280 nan 0.000 0.433 455 L N 6.645 127.577 121.223 -0.485 0.000 2.342 455 L HA 0.783 5.123 4.340 0.000 0.000 0.276 455 L C -0.083 176.512 176.870 -0.459 0.000 0.997 455 L CA -1.074 53.574 54.840 -0.320 0.000 0.838 455 L CB 1.642 43.543 42.059 -0.263 0.000 1.224 455 L HN 0.819 nan 8.230 nan 0.000 0.416 456 A N 3.603 126.225 122.820 -0.330 0.000 2.388 456 A HA 0.207 4.527 4.320 0.000 0.000 0.257 456 A C -0.758 176.826 177.584 0.001 0.000 1.095 456 A CA -0.326 51.580 52.037 -0.220 0.000 0.791 456 A CB 0.548 19.470 19.000 -0.129 0.000 1.029 456 A HN 0.817 nan 8.150 nan 0.000 0.489 457 W N 2.361 123.619 121.300 -0.070 0.000 2.322 457 W HA 0.533 5.193 4.660 0.000 0.000 0.307 457 W C -0.322 176.257 176.519 0.099 0.000 1.220 457 W CA -0.093 57.261 57.345 0.016 0.000 1.210 457 W CB 1.280 30.771 29.460 0.051 0.000 1.223 457 W HN 0.879 nan 8.180 nan 0.000 0.511 458 A N 5.766 128.375 122.820 -0.351 0.000 2.430 458 A HA 0.364 4.684 4.320 0.000 0.000 0.300 458 A C 0.369 177.756 177.584 -0.329 0.000 1.124 458 A CA -0.721 50.837 52.037 -0.800 0.000 0.766 458 A CB 1.695 19.879 19.000 -1.359 0.000 1.328 458 A HN 0.880 nan 8.150 nan 0.000 0.424 459 L N 0.798 121.867 121.223 -0.255 0.000 2.013 459 L HA 0.079 4.419 4.340 0.000 0.000 0.212 459 L C 0.958 177.770 176.870 -0.097 0.000 1.073 459 L CA 2.187 56.966 54.840 -0.102 0.000 0.753 459 L CB -0.093 41.936 42.059 -0.051 0.000 0.890 459 L HN 0.884 nan 8.230 nan 0.000 0.432 460 G N -1.917 106.811 108.800 -0.120 0.000 2.708 460 G HA2 0.304 4.264 3.960 0.000 0.000 0.289 460 G HA3 0.304 4.264 3.960 0.000 0.000 0.289 460 G C -1.788 173.087 174.900 -0.042 0.000 1.416 460 G CA -0.683 44.373 45.100 -0.075 0.000 0.829 460 G HN -0.011 nan 8.290 nan 0.000 0.480 461 D N 0.583 120.978 120.400 -0.008 0.000 2.423 461 D HA 0.297 4.937 4.640 0.000 0.000 0.238 461 D C 0.328 176.844 176.300 0.361 0.000 1.142 461 D CA 0.648 54.737 54.000 0.149 0.000 0.884 461 D CB 1.190 42.030 40.800 0.067 0.000 1.199 461 D HN 0.560 nan 8.370 nan 0.000 0.438 462 N N -0.347 118.624 118.700 0.451 0.000 3.277 462 N HA 0.106 4.846 4.740 0.000 0.000 0.278 462 N C -1.551 174.022 175.510 0.105 0.000 1.544 462 N CA -0.868 52.399 53.050 0.362 0.000 0.869 462 N CB 0.140 38.695 38.487 0.113 0.000 1.584 462 N HN 0.311 nan 8.380 nan 0.000 0.564 463 Y N 0.652 120.824 120.300 -0.213 0.000 2.436 463 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 463 Y C 0.004 175.608 175.900 -0.492 0.000 1.049 463 Y CA -0.272 57.379 58.100 -0.748 0.000 1.294 463 Y CB 0.496 38.580 38.460 -0.626 0.000 1.179 463 Y HN 0.659 nan 8.280 nan 0.000 0.520 464 E N 6.100 125.595 120.200 -1.174 0.000 2.167 464 E HA 0.238 4.588 4.350 0.000 0.000 0.284 464 E C -1.309 174.627 176.600 -1.107 0.000 1.016 464 E CA -0.501 55.429 56.400 -0.782 0.000 0.817 464 E CB 0.050 29.600 29.700 -0.250 0.000 1.080 464 E HN 0.484 nan 8.360 nan 0.000 0.397 465 F N 4.549 124.151 119.950 -0.580 0.000 2.635 465 F HA -0.056 4.471 4.527 0.000 0.000 0.379 465 F C 1.402 177.158 175.800 -0.073 0.000 1.094 465 F CA 1.551 59.383 58.000 -0.279 0.000 1.300 465 F CB -0.164 38.720 39.000 -0.193 0.000 1.035 465 F HN 0.800 nan 8.300 nan 0.000 0.581 466 N N -0.814 118.121 118.700 0.392 0.000 2.961 466 N HA -0.246 4.494 4.740 0.000 0.000 0.223 466 N C 0.510 176.117 175.510 0.162 0.000 0.866 466 N CA 1.397 54.651 53.050 0.341 0.000 1.030 466 N CB -0.615 38.046 38.487 0.290 0.000 1.037 466 N HN 0.447 nan 8.380 nan 0.000 0.608 467 K N 0.246 120.640 120.400 -0.010 0.000 2.438 467 K HA 0.363 4.683 4.320 0.000 0.000 0.206 467 K C 1.415 177.932 176.600 -0.139 0.000 1.081 467 K CA 0.742 57.002 56.287 -0.045 0.000 1.053 467 K CB 0.674 33.144 32.500 -0.049 0.000 0.908 467 K HN 0.369 nan 8.250 nan 0.000 0.556 468 G N 1.921 110.551 108.800 -0.283 0.000 2.583 468 G HA2 -0.339 3.621 3.960 0.000 0.000 0.292 468 G HA3 -0.339 3.621 3.960 0.000 0.000 0.292 468 G C 0.241 174.677 174.900 -0.774 0.000 1.203 468 G CA 0.306 45.202 45.100 -0.340 0.000 0.987 468 G HN 0.203 nan 8.290 nan 0.000 0.554 469 F N 2.012 121.875 119.950 -0.145 0.000 2.647 469 F HA 0.330 4.857 4.527 0.000 0.000 0.300 469 F C 2.462 178.217 175.800 -0.076 0.000 1.106 469 F CA 0.907 58.761 58.000 -0.243 0.000 1.313 469 F CB 0.578 39.215 39.000 -0.605 0.000 1.007 469 F HN 0.559 nan 8.300 nan 0.000 0.536 470 T N -2.229 112.341 114.554 0.027 0.000 3.113 470 T HA 0.179 4.529 4.350 0.000 0.000 0.256 470 T C 0.519 175.234 174.700 0.025 0.000 1.131 470 T CA 0.584 62.712 62.100 0.046 0.000 1.074 470 T CB -0.699 68.187 68.868 0.030 0.000 0.944 470 T HN 0.041 nan 8.240 nan 0.000 0.516 471 V N -2.205 117.713 119.914 0.006 0.000 3.040 471 V HA 0.776 4.896 4.120 0.000 0.000 0.312 471 V C -1.176 174.935 176.094 0.028 0.000 1.115 471 V CA -1.765 60.513 62.300 -0.036 0.000 0.998 471 V CB 2.181 33.931 31.823 -0.122 0.000 1.042 471 V HN 0.152 nan 8.190 nan 0.000 0.433 472 R N 1.698 122.177 120.500 -0.035 0.000 2.621 472 R HA 0.621 4.961 4.340 0.000 0.000 0.292 472 R C -1.005 175.248 176.300 -0.079 0.000 0.969 472 R CA -0.436 55.697 56.100 0.055 0.000 0.887 472 R CB 2.151 32.494 30.300 0.071 0.000 1.180 472 R HN 0.827 nan 8.270 nan 0.000 0.450 473 F N -0.136 119.835 119.950 0.036 0.000 2.728 473 F HA 0.258 4.785 4.527 0.000 0.000 0.314 473 F C 1.466 177.245 175.800 -0.035 0.000 1.094 473 F CA -0.330 57.690 58.000 0.034 0.000 1.217 473 F CB 1.090 40.208 39.000 0.196 0.000 1.056 473 F HN 0.645 nan 8.300 nan 0.000 0.577 474 G N 0.214 109.076 108.800 0.103 0.000 2.527 474 G HA2 0.300 4.260 3.960 0.000 0.000 0.248 474 G HA3 0.300 4.260 3.960 0.000 0.000 0.248 474 G C 0.468 175.380 174.900 0.019 0.000 1.231 474 G CA -0.312 44.797 45.100 0.014 0.000 0.838 474 G HN 0.097 nan 8.290 nan 0.000 0.570 475 L N 0.864 122.091 121.223 0.006 0.000 2.492 475 L HA 0.173 4.513 4.340 0.000 0.000 0.223 475 L C 1.676 178.567 176.870 0.034 0.000 1.132 475 L CA 0.768 55.629 54.840 0.035 0.000 0.850 475 L CB -0.243 41.850 42.059 0.056 0.000 0.966 475 L HN 0.568 nan 8.230 nan 0.000 0.454 476 S N -2.288 113.419 115.700 0.011 0.000 2.526 476 S HA 0.492 4.962 4.470 0.000 0.000 0.293 476 S C -0.932 173.673 174.600 0.007 0.000 1.092 476 S CA -0.716 57.490 58.200 0.009 0.000 0.980 476 S CB 1.415 64.600 63.200 -0.024 0.000 1.048 476 S HN 0.062 nan 8.310 nan 0.000 0.483 477 Y N 2.719 122.950 120.300 -0.114 0.000 2.308 477 Y HA 0.690 5.240 4.550 0.000 0.000 0.329 477 Y C -0.733 175.021 175.900 -0.243 0.000 1.111 477 Y CA -0.788 57.216 58.100 -0.160 0.000 1.179 477 Y CB 0.669 39.043 38.460 -0.143 0.000 1.201 477 Y HN 0.697 nan 8.280 nan 0.000 0.483 478 I N 5.552 125.532 120.570 -0.983 0.000 2.465 478 I HA 0.181 4.351 4.170 0.000 0.000 0.291 478 I C -1.062 174.160 176.117 -1.491 0.000 1.014 478 I CA -1.037 59.666 61.300 -0.994 0.000 1.093 478 I CB 1.695 39.147 38.000 -0.913 0.000 1.267 478 I HN 0.565 nan 8.210 nan 0.000 0.431 479 D N 5.122 125.015 120.400 -0.844 0.000 2.325 479 D HA 0.078 4.718 4.640 0.000 0.000 0.251 479 D C 0.439 176.388 176.300 -0.585 0.000 1.196 479 D CA -0.025 53.636 54.000 -0.566 0.000 0.866 479 D CB 0.709 41.421 40.800 -0.147 0.000 1.101 479 D HN 0.383 nan 8.370 nan 0.000 0.476 480 W N 2.652 123.848 121.300 -0.173 0.000 2.611 480 W HA -0.023 4.637 4.660 0.000 0.000 0.251 480 W C 1.557 177.989 176.519 -0.145 0.000 1.265 480 W CA -0.480 56.741 57.345 -0.206 0.000 1.295 480 W CB 0.095 29.383 29.460 -0.286 0.000 1.129 480 W HN 0.366 nan 8.180 nan 0.000 0.630 481 N N 0.163 118.887 118.700 0.040 0.000 2.422 481 N HA -0.050 4.690 4.740 0.000 0.000 0.181 481 N C -0.081 175.427 175.510 -0.003 0.000 1.080 481 N CA 0.881 53.946 53.050 0.025 0.000 0.893 481 N CB 0.003 38.501 38.487 0.017 0.000 0.973 481 N HN 0.030 nan 8.380 nan 0.000 0.456 482 N N 0.077 118.750 118.700 -0.044 0.000 3.151 482 N HA -0.029 4.711 4.740 0.000 0.000 0.219 482 N C 0.187 175.617 175.510 -0.133 0.000 1.434 482 N CA -0.142 52.870 53.050 -0.063 0.000 0.767 482 N CB 0.275 38.724 38.487 -0.064 0.000 1.564 482 N HN -0.175 nan 8.380 nan 0.000 0.612 483 V N 0.426 120.281 119.914 -0.098 0.000 3.510 483 V HA 0.068 4.188 4.120 0.000 0.000 0.270 483 V C 1.607 177.530 176.094 -0.285 0.000 1.201 483 V CA 1.381 63.586 62.300 -0.158 0.000 1.166 483 V CB -0.904 30.939 31.823 0.033 0.000 0.825 483 V HN 0.429 nan 8.190 nan 0.000 0.484 484 T N 0.914 115.192 114.554 -0.460 0.000 2.622 484 T HA -0.121 4.229 4.350 0.000 0.000 0.266 484 T C 0.682 175.049 174.700 -0.555 0.000 1.047 484 T CA 1.905 63.469 62.100 -0.894 0.000 1.159 484 T CB -0.398 68.034 68.868 -0.726 0.000 0.863 484 T HN 0.605 nan 8.240 nan 0.000 0.422 485 D N 1.349 121.543 120.400 -0.343 0.000 2.341 485 D HA 0.389 5.029 4.640 0.000 0.000 0.245 485 D C -0.012 176.166 176.300 -0.204 0.000 1.106 485 D CA 0.040 53.897 54.000 -0.238 0.000 0.905 485 D CB 0.711 41.411 40.800 -0.165 0.000 1.202 485 D HN 0.081 nan 8.370 nan 0.000 0.426 486 R N 1.562 121.968 120.500 -0.156 0.000 2.388 486 R HA 0.351 4.691 4.340 0.000 0.000 0.314 486 R C -1.062 175.193 176.300 -0.075 0.000 0.959 486 R CA -0.624 55.403 56.100 -0.121 0.000 0.851 486 R CB 1.155 31.388 30.300 -0.112 0.000 1.168 486 R HN 0.150 nan 8.270 nan 0.000 0.472 487 D N 3.120 123.503 120.400 -0.029 0.000 2.303 487 D HA 0.207 4.847 4.640 0.000 0.000 0.236 487 D C 0.119 176.419 176.300 -0.000 0.000 1.068 487 D CA -0.464 53.526 54.000 -0.017 0.000 0.830 487 D CB 1.509 42.307 40.800 -0.004 0.000 1.109 487 D HN 0.270 nan 8.370 nan 0.000 0.496 488 L N 2.447 123.662 121.223 -0.013 0.000 2.559 488 L HA -0.004 4.336 4.340 0.000 0.000 0.274 488 L C 1.331 178.201 176.870 0.001 0.000 1.205 488 L CA 0.423 55.266 54.840 0.004 0.000 0.907 488 L CB 0.145 42.209 42.059 0.009 0.000 1.153 488 L HN 0.109 nan 8.230 nan 0.000 0.490 489 K N 2.817 123.224 120.400 0.012 0.000 2.273 489 K HA 0.155 4.475 4.320 0.000 0.000 0.240 489 K C 0.994 177.582 176.600 -0.020 0.000 1.056 489 K CA -0.919 55.356 56.287 -0.020 0.000 0.910 489 K CB 0.609 33.103 32.500 -0.010 0.000 1.196 489 K HN 0.348 nan 8.250 nan 0.000 0.509 490 K N 0.789 121.136 120.400 -0.087 0.000 2.074 490 K HA -0.172 4.148 4.320 0.000 0.000 0.209 490 K C 2.185 178.819 176.600 0.057 0.000 1.048 490 K CA 2.180 58.417 56.287 -0.083 0.000 0.926 490 K CB -0.552 31.749 32.500 -0.331 0.000 0.713 490 K HN 0.712 nan 8.250 nan 0.000 0.444 491 S N -0.103 115.629 115.700 0.054 0.000 2.368 491 S HA -0.084 4.386 4.470 0.000 0.000 0.224 491 S C 2.295 177.076 174.600 0.301 0.000 1.029 491 S CA 1.238 59.564 58.200 0.209 0.000 0.988 491 S CB -0.878 62.387 63.200 0.109 0.000 0.838 491 S HN 0.338 nan 8.310 nan 0.000 0.462 492 G N 1.349 110.252 108.800 0.172 0.000 2.418 492 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 492 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 492 G C 1.533 176.527 174.900 0.157 0.000 1.158 492 G CA 0.841 46.044 45.100 0.171 0.000 0.771 492 G HN 0.625 nan 8.290 nan 0.000 0.545 493 Q N -1.114 118.763 119.800 0.129 0.000 2.084 493 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 493 Q C 2.175 178.259 176.000 0.140 0.000 0.978 493 Q CA 1.439 57.303 55.803 0.101 0.000 0.844 493 Q CB -0.292 28.494 28.738 0.080 0.000 0.898 493 Q HN 0.702 nan 8.270 nan 0.000 0.426 494 W N 0.311 121.663 121.300 0.088 0.000 2.335 494 W HA -0.281 4.379 4.660 0.000 0.000 0.311 494 W C 1.946 178.587 176.519 0.203 0.000 1.213 494 W CA 1.408 58.828 57.345 0.124 0.000 1.274 494 W CB -0.521 29.005 29.460 0.111 0.000 1.148 494 W HN 0.156 nan 8.180 nan 0.000 0.498 495 Y N 1.614 121.673 120.300 -0.402 0.000 2.242 495 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 495 Y C 2.756 178.421 175.900 -0.391 0.000 1.137 495 Y CA 2.421 60.093 58.100 -0.713 0.000 1.181 495 Y CB -1.146 37.163 38.460 -0.251 0.000 0.989 495 Y HN 0.265 nan 8.280 nan 0.000 0.527 496 Q N -1.125 118.582 119.800 -0.156 0.000 2.061 496 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 496 Q C 2.518 178.389 176.000 -0.215 0.000 0.984 496 Q CA 2.160 57.854 55.803 -0.181 0.000 0.846 496 Q CB -0.380 28.309 28.738 -0.080 0.000 0.902 496 Q HN 0.411 nan 8.270 nan 0.000 0.421 497 S N -0.656 114.923 115.700 -0.201 0.000 2.387 497 S HA -0.117 4.353 4.470 0.000 0.000 0.226 497 S C 1.531 175.978 174.600 -0.256 0.000 1.026 497 S CA 0.789 58.884 58.200 -0.175 0.000 0.972 497 S CB -0.445 62.708 63.200 -0.078 0.000 0.814 497 S HN 0.557 nan 8.310 nan 0.000 0.477 498 F N 2.090 121.687 119.950 -0.588 0.000 2.126 498 F HA -0.035 4.492 4.527 0.000 0.000 0.299 498 F C 1.729 177.209 175.800 -0.533 0.000 1.096 498 F CA 1.589 59.234 58.000 -0.592 0.000 1.255 498 F CB -0.319 38.100 39.000 -0.969 0.000 0.997 498 F HN 0.220 nan 8.300 nan 0.000 0.479 499 I N -0.768 119.526 120.570 -0.461 0.000 2.286 499 I HA -0.177 3.993 4.170 0.000 0.000 0.245 499 I C 0.481 176.391 176.117 -0.344 0.000 1.104 499 I CA 1.086 62.101 61.300 -0.475 0.000 1.397 499 I CB -0.392 37.362 38.000 -0.411 0.000 1.072 499 I HN -0.013 nan 8.210 nan 0.000 0.417 500 S N 1.964 117.502 115.700 -0.269 0.000 2.158 500 S HA 0.328 4.798 4.470 0.000 0.000 0.160 500 S C -2.145 172.359 174.600 -0.159 0.000 1.693 500 S CA -1.000 57.092 58.200 -0.180 0.000 1.251 500 S CB 0.775 63.898 63.200 -0.128 0.000 1.153 500 S HN 0.098 nan 8.310 nan 0.000 0.439 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P CA 0.000 63.014 63.100 -0.143 0.000 0.800 501 P CB 0.000 31.597 31.700 -0.171 0.000 0.726