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 3mos_1_A DATA FIRST_RESID 3 DATA SEQUENCE SYHKPDQQKL QALKDTANRL RISSIQATTA AGSGHPTSCC SAAEIMAVLF DATA SEQUENCE FHTMRYKSQD PRNPHNDRFV LSKGHAAPIL YAVWAEAGFL AEAELLNLRK DATA SEQUENCE ISSDLDGHPV PKQAFTDVAT GSLGQGLGAA CGMAYTGKYF DKASYRVYCL DATA SEQUENCE LGDGELSEGS VWEAMAFASI YKLDNLVAIL DINRLGQSDP APLQHQMDIY DATA SEQUENCE QKRCEAFGWH AIIVDGHSVE ELCKAFGQAK HQPTAIIAKT FKGRGITGVE DATA SEQUENCE DKESWHGKPL PKNMAEQIIQ EIYSQIQSKK KILATPPQED APSVDIANIR DATA SEQUENCE MPSLPSYKVG DKIATRKAYG QALAKLGHAS DRIIALDGDT KNSTFSEIFK DATA SEQUENCE KEHPDRFIEC YIAEQNMVSI AVGCATRNRT VPFCSTFAAF FTRAFDQIRM DATA SEQUENCE AAISESNINL CGSHCGVSIG EDGPSQMALE DLAMFRSVPT STVFYPSDGV DATA SEQUENCE ATEKAVELAA NTKGICFIRT SRPENAIIYN NNEDFQVGQA KVVLKSKDDQ DATA SEQUENCE VTVIGAGVTL HEALAAAELL KKEKINIRVL DPFTIKPLDR KLILDSARAT DATA SEQUENCE KGRILTVEDH YYEGGIGEAV SSAVVGEPGI TVTHLAVNRV PRSGKPAELL DATA SEQUENCE KMFGIDRDAI AQAVRG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.756 174.600 0.260 0.000 1.055 3 S CA 0.000 58.294 58.200 0.156 0.000 1.107 3 S CB 0.000 63.282 63.200 0.136 0.000 0.593 4 Y N 5.664 126.044 120.300 0.133 0.000 2.526 4 Y HA 0.313 4.993 4.550 0.215 0.000 0.330 4 Y C 0.347 176.414 175.900 0.279 0.000 1.156 4 Y CA 0.448 58.648 58.100 0.166 0.000 1.419 4 Y CB 0.331 38.873 38.460 0.136 0.000 1.250 4 Y HN 0.705 nan 8.280 nan 0.000 0.540 5 H N 6.670 125.534 119.070 -0.342 0.000 2.761 5 H HA 0.131 4.816 4.556 0.215 0.000 0.284 5 H C -0.127 174.781 175.328 -0.699 0.000 1.105 5 H CA -0.771 55.051 56.048 -0.376 0.000 1.352 5 H CB 0.639 30.277 29.762 -0.207 0.000 1.423 5 H HN 0.515 nan 8.280 nan 0.000 0.464 6 K N 6.107 126.155 120.400 -0.587 0.000 2.382 6 K HA 0.071 4.520 4.320 0.214 0.000 0.286 6 K C -2.143 174.356 176.600 -0.169 0.000 1.062 6 K CA -1.367 54.645 56.287 -0.458 0.000 1.000 6 K CB 0.411 32.850 32.500 -0.101 0.000 0.954 6 K HN 0.412 nan 8.250 nan 0.000 0.470 7 P HA 0.040 nan 4.420 nan 0.000 0.275 7 P C -1.035 176.238 177.300 -0.046 0.000 1.228 7 P CA -0.430 62.622 63.100 -0.079 0.000 0.786 7 P CB 0.764 32.331 31.700 -0.222 0.000 0.927 8 D N 1.064 121.451 120.400 -0.022 0.000 2.411 8 D HA 0.013 4.781 4.640 0.214 0.000 0.251 8 D C 1.197 177.486 176.300 -0.018 0.000 1.201 8 D CA -0.377 53.613 54.000 -0.017 0.000 0.996 8 D CB 0.322 41.115 40.800 -0.012 0.000 1.101 8 D HN 0.073 nan 8.370 nan 0.000 0.504 9 Q N -0.393 119.398 119.800 -0.015 0.000 2.133 9 Q HA -0.212 4.257 4.340 0.214 0.000 0.208 9 Q C 1.904 177.894 176.000 -0.016 0.000 0.991 9 Q CA 1.776 57.570 55.803 -0.015 0.000 0.867 9 Q CB -0.299 28.431 28.738 -0.013 0.000 0.911 9 Q HN 0.614 nan 8.270 nan 0.000 0.417 10 Q N -0.307 119.485 119.800 -0.013 0.000 2.050 10 Q HA -0.174 4.294 4.340 0.214 0.000 0.202 10 Q C 2.050 178.044 176.000 -0.010 0.000 0.980 10 Q CA 1.435 57.231 55.803 -0.013 0.000 0.840 10 Q CB -0.106 28.626 28.738 -0.010 0.000 0.898 10 Q HN 0.084 nan 8.270 nan 0.000 0.424 11 K N 1.269 121.668 120.400 -0.002 0.000 2.057 11 K HA -0.106 4.343 4.320 0.214 0.000 0.207 11 K C 1.969 178.566 176.600 -0.005 0.000 1.049 11 K CA 1.040 57.334 56.287 0.011 0.000 0.931 11 K CB -0.474 32.043 32.500 0.030 0.000 0.714 11 K HN 0.112 nan 8.250 nan 0.000 0.440 12 L N 0.424 121.633 121.223 -0.024 0.000 1.990 12 L HA -0.265 4.204 4.340 0.214 0.000 0.213 12 L C 2.708 179.569 176.870 -0.016 0.000 1.072 12 L CA 1.867 56.691 54.840 -0.026 0.000 0.755 12 L CB -0.712 41.330 42.059 -0.029 0.000 0.889 12 L HN 0.320 nan 8.230 nan 0.000 0.432 13 Q N 0.205 119.994 119.800 -0.019 0.000 2.096 13 Q HA -0.204 4.265 4.340 0.214 0.000 0.204 13 Q C 2.170 178.153 176.000 -0.028 0.000 0.982 13 Q CA 2.173 57.962 55.803 -0.024 0.000 0.850 13 Q CB -0.342 28.378 28.738 -0.029 0.000 0.901 13 Q HN 0.445 nan 8.270 nan 0.000 0.422 14 A N 0.116 122.921 122.820 -0.025 0.000 1.908 14 A HA -0.172 4.277 4.320 0.214 0.000 0.218 14 A C 2.151 179.718 177.584 -0.028 0.000 1.181 14 A CA 1.597 53.614 52.037 -0.033 0.000 0.627 14 A CB -0.839 18.147 19.000 -0.024 0.000 0.818 14 A HN 0.471 nan 8.150 nan 0.000 0.445 15 L N -0.680 120.545 121.223 0.004 0.000 2.046 15 L HA -0.221 4.248 4.340 0.214 0.000 0.208 15 L C 2.594 179.476 176.870 0.019 0.000 1.077 15 L CA 1.824 56.684 54.840 0.033 0.000 0.747 15 L CB -0.433 41.657 42.059 0.052 0.000 0.896 15 L HN 0.388 nan 8.230 nan 0.000 0.432 16 K N -0.190 120.212 120.400 0.004 0.000 2.063 16 K HA -0.192 4.257 4.320 0.214 0.000 0.208 16 K C 1.691 178.278 176.600 -0.022 0.000 1.048 16 K CA 1.617 57.902 56.287 -0.003 0.000 0.928 16 K CB -0.332 32.162 32.500 -0.011 0.000 0.713 16 K HN 0.241 nan 8.250 nan 0.000 0.442 17 D N 0.435 120.810 120.400 -0.041 0.000 2.123 17 D HA -0.119 4.650 4.640 0.214 0.000 0.196 17 D C 1.918 178.181 176.300 -0.061 0.000 0.992 17 D CA 1.373 55.336 54.000 -0.060 0.000 0.833 17 D CB -0.431 40.324 40.800 -0.076 0.000 0.954 17 D HN 0.168 nan 8.370 nan 0.000 0.455 18 T N 0.640 115.151 114.554 -0.072 0.000 2.674 18 T HA -0.115 4.364 4.350 0.214 0.000 0.265 18 T C 2.048 176.724 174.700 -0.039 0.000 1.039 18 T CA 1.630 63.669 62.100 -0.101 0.000 1.150 18 T CB -0.438 68.348 68.868 -0.138 0.000 0.864 18 T HN 0.199 nan 8.240 nan 0.000 0.427 19 A N 2.657 125.478 122.820 0.001 0.000 1.892 19 A HA -0.237 4.211 4.320 0.214 0.000 0.218 19 A C 2.259 179.844 177.584 0.003 0.000 1.188 19 A CA 1.857 53.906 52.037 0.021 0.000 0.631 19 A CB -0.755 18.272 19.000 0.045 0.000 0.822 19 A HN 0.418 nan 8.150 nan 0.000 0.447 20 N N -0.461 118.234 118.700 -0.009 0.000 2.188 20 N HA -0.108 4.761 4.740 0.214 0.000 0.184 20 N C 1.832 177.344 175.510 0.004 0.000 1.018 20 N CA 1.241 54.286 53.050 -0.008 0.000 0.858 20 N CB -0.436 38.039 38.487 -0.020 0.000 0.989 20 N HN 0.536 nan 8.380 nan 0.000 0.426 21 R N 0.661 121.159 120.500 -0.004 0.000 2.105 21 R HA -0.004 4.465 4.340 0.214 0.000 0.239 21 R C 2.233 178.529 176.300 -0.006 0.000 1.135 21 R CA 0.741 56.844 56.100 0.005 0.000 0.967 21 R CB -0.357 29.930 30.300 -0.021 0.000 0.861 21 R HN 0.235 nan 8.270 nan 0.000 0.442 22 L N 0.075 121.287 121.223 -0.017 0.000 2.093 22 L HA -0.151 4.317 4.340 0.214 0.000 0.208 22 L C 2.589 179.452 176.870 -0.011 0.000 1.085 22 L CA 1.307 56.134 54.840 -0.021 0.000 0.755 22 L CB -0.403 41.641 42.059 -0.026 0.000 0.904 22 L HN 0.151 nan 8.230 nan 0.000 0.435 23 R N 0.305 120.802 120.500 -0.004 0.000 2.080 23 R HA -0.168 4.300 4.340 0.214 0.000 0.236 23 R C 2.304 178.602 176.300 -0.003 0.000 1.137 23 R CA 1.634 57.731 56.100 -0.005 0.000 0.943 23 R CB -0.558 29.736 30.300 -0.009 0.000 0.846 23 R HN 0.284 nan 8.270 nan 0.000 0.431 24 I N 0.211 120.785 120.570 0.006 0.000 2.127 24 I HA -0.339 3.960 4.170 0.214 0.000 0.241 24 I C 2.738 178.856 176.117 0.003 0.000 1.075 24 I CA 1.453 62.758 61.300 0.008 0.000 1.334 24 I CB -0.404 37.614 38.000 0.029 0.000 1.040 24 I HN 0.201 nan 8.210 nan 0.000 0.405 25 S N 0.136 115.839 115.700 0.005 0.000 2.359 25 S HA -0.211 4.388 4.470 0.214 0.000 0.224 25 S C 2.244 176.853 174.600 0.014 0.000 1.035 25 S CA 2.114 60.320 58.200 0.010 0.000 1.018 25 S CB -0.251 62.956 63.200 0.012 0.000 0.876 25 S HN 0.426 nan 8.310 nan 0.000 0.448 26 S N 1.344 117.047 115.700 0.005 0.000 2.370 26 S HA -0.065 4.533 4.470 0.214 0.000 0.226 26 S C 1.734 176.342 174.600 0.013 0.000 1.033 26 S CA 1.646 59.849 58.200 0.005 0.000 1.011 26 S CB -0.522 62.674 63.200 -0.007 0.000 0.852 26 S HN 0.558 nan 8.310 nan 0.000 0.457 27 I N 1.594 122.168 120.570 0.006 0.000 2.142 27 I HA -0.254 4.045 4.170 0.214 0.000 0.240 27 I C 2.701 178.825 176.117 0.012 0.000 1.078 27 I CA 1.315 62.619 61.300 0.006 0.000 1.343 27 I CB -0.517 37.478 38.000 -0.008 0.000 1.046 27 I HN 0.311 nan 8.210 nan 0.000 0.405 28 Q N 0.720 120.524 119.800 0.008 0.000 2.135 28 Q HA -0.217 4.251 4.340 0.214 0.000 0.204 28 Q C 2.428 178.440 176.000 0.021 0.000 0.981 28 Q CA 1.828 57.636 55.803 0.008 0.000 0.856 28 Q CB -0.370 28.368 28.738 0.000 0.000 0.902 28 Q HN 0.607 nan 8.270 nan 0.000 0.425 29 A N 0.999 123.839 122.820 0.034 0.000 1.898 29 A HA -0.169 4.279 4.320 0.214 0.000 0.216 29 A C 2.339 179.953 177.584 0.051 0.000 1.181 29 A CA 1.848 53.917 52.037 0.053 0.000 0.620 29 A CB -0.869 18.181 19.000 0.084 0.000 0.819 29 A HN 0.528 nan 8.150 nan 0.000 0.442 30 T N -4.003 110.577 114.554 0.043 0.000 2.942 30 T HA -0.065 4.414 4.350 0.214 0.000 0.265 30 T C 1.778 176.498 174.700 0.034 0.000 1.062 30 T CA 1.772 63.897 62.100 0.041 0.000 1.139 30 T CB -0.740 68.151 68.868 0.037 0.000 0.883 30 T HN 0.254 nan 8.240 nan 0.000 0.468 31 T N 2.030 116.603 114.554 0.032 0.000 2.821 31 T HA 0.152 4.630 4.350 0.214 0.000 0.267 31 T C 2.418 177.133 174.700 0.024 0.000 1.046 31 T CA 1.148 63.265 62.100 0.029 0.000 1.139 31 T CB -0.690 68.194 68.868 0.025 0.000 0.871 31 T HN 0.592 nan 8.240 nan 0.000 0.454 32 A N 1.327 124.162 122.820 0.024 0.000 1.898 32 A HA 0.207 4.656 4.320 0.214 0.000 0.216 32 A C 2.598 180.197 177.584 0.025 0.000 1.181 32 A CA 1.695 53.746 52.037 0.022 0.000 0.620 32 A CB -0.965 18.049 19.000 0.023 0.000 0.819 32 A HN 0.494 nan 8.150 nan 0.000 0.442 33 A N -1.806 121.033 122.820 0.033 0.000 1.969 33 A HA 0.323 4.772 4.320 0.214 0.000 0.218 33 A C 2.151 179.751 177.584 0.025 0.000 1.169 33 A CA 1.675 53.733 52.037 0.034 0.000 0.635 33 A CB -1.036 17.993 19.000 0.047 0.000 0.810 33 A HN 1.942 nan 8.150 nan 0.000 0.445 34 G N -1.332 107.481 108.800 0.021 0.000 2.148 34 G HA2 -0.155 3.934 3.960 0.214 0.000 0.254 34 G HA3 -0.155 3.934 3.960 0.214 0.000 0.254 34 G C 0.321 175.223 174.900 0.004 0.000 0.981 34 G CA 1.138 46.246 45.100 0.013 0.000 0.670 34 G HN 1.954 nan 8.290 nan 0.000 0.528 35 S N -1.949 113.755 115.700 0.006 0.000 2.656 35 S HA 1.032 5.631 4.470 0.214 0.000 0.273 35 S C 0.266 174.855 174.600 -0.017 0.000 1.168 35 S CA 0.448 58.638 58.200 -0.017 0.000 0.817 35 S CB 2.067 65.267 63.200 0.000 0.000 1.146 35 S HN 2.472 nan 8.310 nan 0.000 0.475 36 G N 0.273 109.023 108.800 -0.083 0.000 2.373 36 G HA2 0.267 4.355 3.960 0.214 0.000 0.634 36 G HA3 0.267 4.355 3.960 0.214 0.000 0.634 36 G C -1.456 173.323 174.900 -0.201 0.000 1.267 36 G CA -0.529 44.569 45.100 -0.002 0.000 1.008 36 G HN 1.268 nan 8.290 nan 0.000 0.497 37 H N 1.061 120.111 119.070 -0.033 0.000 2.616 37 H HA 0.400 5.085 4.556 0.216 0.000 0.229 37 H C -1.571 173.752 175.328 -0.007 0.000 1.418 37 H CA -0.636 55.386 56.048 -0.043 0.000 1.248 37 H CB 1.300 31.047 29.762 -0.024 0.000 1.822 37 H HN 0.328 nan 8.280 nan 0.000 0.522 38 P HA -0.178 nan 4.420 nan 0.000 0.220 38 P C 1.592 178.925 177.300 0.055 0.000 1.148 38 P CA 1.390 64.523 63.100 0.054 0.000 0.803 38 P CB 0.278 31.997 31.700 0.032 0.000 0.782 39 T N -3.248 111.353 114.554 0.078 0.000 2.915 39 T HA -0.030 4.448 4.350 0.214 0.000 0.269 39 T C 1.995 176.768 174.700 0.120 0.000 1.071 39 T CA 1.292 63.441 62.100 0.081 0.000 1.132 39 T CB -1.130 67.805 68.868 0.111 0.000 0.878 39 T HN -0.008 nan 8.240 nan 0.000 0.479 40 S N 0.436 116.226 115.700 0.150 0.000 2.436 40 S HA 0.005 4.604 4.470 0.214 0.000 0.228 40 S C 2.299 176.937 174.600 0.062 0.000 1.014 40 S CA 0.683 58.977 58.200 0.157 0.000 0.950 40 S CB -0.645 62.702 63.200 0.245 0.000 0.784 40 S HN 0.682 nan 8.310 nan 0.000 0.504 41 C N 0.637 119.964 119.300 0.045 0.000 2.446 41 C HA -0.040 4.548 4.460 0.214 0.000 0.277 41 C C 2.855 177.870 174.990 0.041 0.000 1.275 41 C CA -0.061 58.965 59.018 0.014 0.000 1.727 41 C CB -1.416 26.322 27.740 -0.004 0.000 2.010 41 C HN 0.633 nan 8.230 nan 0.000 0.486 42 C N 1.712 121.044 119.300 0.054 0.000 2.435 42 C HA -0.068 4.521 4.460 0.214 0.000 0.279 42 C C 3.044 178.110 174.990 0.128 0.000 1.321 42 C CA 1.674 60.727 59.018 0.057 0.000 1.752 42 C CB -1.392 26.361 27.740 0.022 0.000 1.959 42 C HN 0.820 nan 8.230 nan 0.000 0.500 43 S N 1.234 117.034 115.700 0.167 0.000 2.419 43 S HA -0.022 4.577 4.470 0.214 0.000 0.233 43 S C 1.591 176.323 174.600 0.221 0.000 1.016 43 S CA 1.277 59.638 58.200 0.269 0.000 0.974 43 S CB -0.311 63.000 63.200 0.184 0.000 0.786 43 S HN 0.640 nan 8.310 nan 0.000 0.492 44 A N 0.449 123.350 122.820 0.136 0.000 2.348 44 A HA 0.805 5.253 4.320 0.214 0.000 0.224 44 A C 2.050 179.696 177.584 0.104 0.000 1.227 44 A CA 0.466 52.563 52.037 0.101 0.000 0.885 44 A CB -0.598 18.447 19.000 0.075 0.000 0.933 44 A HN 0.597 nan 8.150 nan 0.000 0.506 45 A N 0.638 123.528 122.820 0.118 0.000 1.902 45 A HA -0.152 4.297 4.320 0.214 0.000 0.217 45 A C 1.836 179.479 177.584 0.099 0.000 1.181 45 A CA 1.995 54.082 52.037 0.082 0.000 0.623 45 A CB -0.358 18.679 19.000 0.061 0.000 0.818 45 A HN 0.459 nan 8.150 nan 0.000 0.443 46 E N -0.055 120.230 120.200 0.142 0.000 2.072 46 E HA -0.087 4.391 4.350 0.214 0.000 0.191 46 E C 1.802 178.483 176.600 0.135 0.000 0.985 46 E CA 1.055 57.533 56.400 0.131 0.000 0.801 46 E CB -0.358 29.429 29.700 0.145 0.000 0.750 46 E HN 0.682 nan 8.360 nan 0.000 0.452 47 I N 0.258 120.911 120.570 0.139 0.000 2.118 47 I HA -0.324 3.974 4.170 0.214 0.000 0.241 47 I C 2.157 178.374 176.117 0.167 0.000 1.070 47 I CA 1.014 62.435 61.300 0.200 0.000 1.327 47 I CB -0.245 37.869 38.000 0.190 0.000 1.034 47 I HN 0.197 nan 8.210 nan 0.000 0.405 48 M N 0.061 119.721 119.600 0.100 0.000 2.175 48 M HA -0.148 4.460 4.480 0.214 0.000 0.264 48 M C 2.600 178.964 176.300 0.107 0.000 1.063 48 M CA 1.882 57.202 55.300 0.033 0.000 1.119 48 M CB -1.334 31.222 32.600 -0.072 0.000 1.377 48 M HN 0.329 nan 8.290 nan 0.000 0.415 49 A N -0.021 122.886 122.820 0.146 0.000 1.877 49 A HA -0.077 4.372 4.320 0.214 0.000 0.216 49 A C 2.445 180.191 177.584 0.269 0.000 1.186 49 A CA 1.773 53.964 52.037 0.256 0.000 0.620 49 A CB -0.917 18.182 19.000 0.165 0.000 0.822 49 A HN 0.294 nan 8.150 nan 0.000 0.443 50 V N 0.008 120.045 119.914 0.204 0.000 2.379 50 V HA -0.206 4.043 4.120 0.214 0.000 0.245 50 V C 2.566 178.739 176.094 0.132 0.000 1.044 50 V CA 1.750 64.187 62.300 0.228 0.000 1.036 50 V CB -0.745 31.242 31.823 0.274 0.000 0.664 50 V HN 0.548 nan 8.190 nan 0.000 0.453 51 L N -1.274 119.937 121.223 -0.020 0.000 2.012 51 L HA -0.181 4.288 4.340 0.214 0.000 0.210 51 L C 2.374 178.898 176.870 -0.575 0.000 1.073 51 L CA 1.851 56.423 54.840 -0.447 0.000 0.748 51 L CB -0.572 41.091 42.059 -0.660 0.000 0.891 51 L HN 0.252 nan 8.230 nan 0.000 0.431 52 F N -1.646 117.968 119.950 -0.559 0.000 2.456 52 F HA -0.082 4.573 4.527 0.213 0.000 0.298 52 F C 1.442 176.599 175.800 -1.073 0.000 1.104 52 F CA 0.962 58.411 58.000 -0.918 0.000 1.435 52 F CB 0.077 38.319 39.000 -1.263 0.000 1.078 52 F HN -0.048 nan 8.300 nan 0.000 0.546 53 F N -3.393 116.608 119.950 0.086 0.000 2.729 53 F HA 0.216 4.872 4.527 0.215 0.000 0.315 53 F C 1.364 177.222 175.800 0.096 0.000 1.102 53 F CA -0.172 57.870 58.000 0.070 0.000 1.204 53 F CB -0.159 38.877 39.000 0.059 0.000 1.052 53 F HN -0.072 nan 8.300 nan 0.000 0.551 54 H N -1.566 117.527 119.070 0.039 0.000 1.855 54 H HA 0.137 4.822 4.556 0.214 0.000 0.178 54 H C 1.969 177.275 175.328 -0.036 0.000 0.923 54 H CA 1.551 57.617 56.048 0.029 0.000 0.993 54 H CB 0.199 30.017 29.762 0.093 0.000 1.078 54 H HN -0.130 nan 8.280 nan 0.000 0.349 55 T N 1.622 116.163 114.554 -0.022 0.000 2.698 55 T HA 0.052 4.530 4.350 0.214 0.000 0.260 55 T C 0.956 175.504 174.700 -0.254 0.000 1.044 55 T CA 0.956 62.981 62.100 -0.125 0.000 1.149 55 T CB -0.083 68.654 68.868 -0.219 0.000 0.864 55 T HN 0.123 nan 8.240 nan 0.000 0.419 56 M N 1.383 120.751 119.600 -0.387 0.000 2.228 56 M HA 0.304 4.913 4.480 0.214 0.000 0.326 56 M C 0.042 176.292 176.300 -0.083 0.000 1.122 56 M CA -0.042 55.086 55.300 -0.287 0.000 1.161 56 M CB 0.527 32.821 32.600 -0.510 0.000 1.437 56 M HN -0.105 nan 8.290 nan 0.000 0.465 57 R N 2.369 122.891 120.500 0.037 0.000 2.439 57 R HA 0.585 5.054 4.340 0.214 0.000 0.310 57 R C -1.562 174.829 176.300 0.151 0.000 0.955 57 R CA -0.457 55.642 56.100 -0.002 0.000 0.853 57 R CB 1.277 31.574 30.300 -0.004 0.000 1.171 57 R HN 0.791 nan 8.270 nan 0.000 0.449 58 Y N -1.810 118.452 120.300 -0.063 0.000 2.677 58 Y HA 0.453 5.133 4.550 0.216 0.000 0.334 58 Y C -0.996 174.932 175.900 0.047 0.000 1.196 58 Y CA -1.392 56.714 58.100 0.009 0.000 1.059 58 Y CB 1.368 39.844 38.460 0.026 0.000 1.315 58 Y HN 0.148 nan 8.280 nan 0.000 0.455 59 K N 1.500 122.005 120.400 0.175 0.000 2.285 59 K HA 0.251 4.700 4.320 0.214 0.000 0.286 59 K C 0.604 177.385 176.600 0.301 0.000 1.072 59 K CA 0.190 56.557 56.287 0.133 0.000 0.913 59 K CB 1.349 33.936 32.500 0.145 0.000 1.067 59 K HN 0.857 nan 8.250 nan 0.000 0.479 60 S N 2.523 118.356 115.700 0.223 0.000 2.447 60 S HA -0.125 4.473 4.470 0.214 0.000 0.233 60 S C 1.186 176.108 174.600 0.537 0.000 1.006 60 S CA 0.648 59.127 58.200 0.465 0.000 0.957 60 S CB 0.120 63.488 63.200 0.279 0.000 0.773 60 S HN 0.507 nan 8.310 nan 0.000 0.507 61 Q N 0.845 120.870 119.800 0.376 0.000 2.360 61 Q HA 0.291 4.760 4.340 0.214 0.000 0.202 61 Q C -0.467 175.733 176.000 0.333 0.000 0.915 61 Q CA 0.390 56.450 55.803 0.429 0.000 0.943 61 Q CB 0.168 29.078 28.738 0.287 0.000 1.064 61 Q HN 0.608 nan 8.270 nan 0.000 0.511 62 D N -0.425 120.097 120.400 0.203 0.000 2.586 62 D HA 0.214 4.983 4.640 0.214 0.000 0.254 62 D C -2.196 174.111 176.300 0.011 0.000 1.248 62 D CA -1.791 52.265 54.000 0.094 0.000 0.843 62 D CB 1.259 42.126 40.800 0.112 0.000 1.332 62 D HN -0.190 nan 8.370 nan 0.000 0.523 63 P HA -0.053 nan 4.420 nan 0.000 0.218 63 P C 1.278 178.492 177.300 -0.144 0.000 1.149 63 P CA 0.638 63.568 63.100 -0.283 0.000 0.817 63 P CB 0.334 31.456 31.700 -0.964 0.000 0.785 64 R N -1.144 119.264 120.500 -0.153 0.000 2.307 64 R HA 0.055 4.524 4.340 0.214 0.000 0.199 64 R C 0.765 177.021 176.300 -0.074 0.000 1.000 64 R CA 0.011 56.047 56.100 -0.107 0.000 1.023 64 R CB -1.240 28.999 30.300 -0.101 0.000 0.908 64 R HN 0.331 nan 8.270 nan 0.000 0.473 65 N N 2.705 121.386 118.700 -0.032 0.000 2.292 65 N HA -0.072 4.797 4.740 0.214 0.000 0.258 65 N C -1.545 173.901 175.510 -0.107 0.000 1.261 65 N CA -0.521 52.516 53.050 -0.021 0.000 0.845 65 N CB 1.165 39.693 38.487 0.068 0.000 1.064 65 N HN 0.008 nan 8.380 nan 0.000 0.471 66 P HA -0.078 nan 4.420 nan 0.000 0.233 66 P C 0.317 177.394 177.300 -0.371 0.000 1.167 66 P CA 1.161 64.070 63.100 -0.318 0.000 0.770 66 P CB 0.118 31.623 31.700 -0.326 0.000 0.837 67 H N -1.510 117.555 119.070 -0.010 0.000 2.548 67 H HA 0.162 4.846 4.556 0.214 0.000 0.265 67 H C 0.537 175.891 175.328 0.043 0.000 0.969 67 H CA -0.064 56.018 56.048 0.057 0.000 1.155 67 H CB -0.332 29.475 29.762 0.075 0.000 1.394 67 H HN 0.156 nan 8.280 nan 0.000 0.570 68 N N 2.369 121.102 118.700 0.055 0.000 2.479 68 N HA -0.055 4.814 4.740 0.214 0.000 0.257 68 N C 0.025 175.564 175.510 0.047 0.000 1.232 68 N CA 0.140 53.247 53.050 0.095 0.000 0.920 68 N CB 0.491 39.043 38.487 0.108 0.000 1.105 68 N HN 0.116 nan 8.380 nan 0.000 0.444 69 D N 1.071 121.563 120.400 0.154 0.000 2.449 69 D HA 0.031 4.800 4.640 0.214 0.000 0.236 69 D C 0.367 176.727 176.300 0.101 0.000 1.149 69 D CA 0.448 54.556 54.000 0.181 0.000 0.878 69 D CB 0.589 41.530 40.800 0.236 0.000 1.198 69 D HN 0.173 nan 8.370 nan 0.000 0.446 70 R N 0.607 121.182 120.500 0.125 0.000 2.474 70 R HA 0.506 4.974 4.340 0.214 0.000 0.295 70 R C -0.810 175.625 176.300 0.225 0.000 0.980 70 R CA -0.650 55.515 56.100 0.108 0.000 0.934 70 R CB 0.673 31.005 30.300 0.053 0.000 1.101 70 R HN 0.325 nan 8.270 nan 0.000 0.469 71 F N 2.519 122.503 119.950 0.056 0.000 2.493 71 F HA 0.558 5.217 4.527 0.220 0.000 0.329 71 F C -1.197 174.680 175.800 0.129 0.000 1.126 71 F CA -0.950 57.101 58.000 0.086 0.000 0.937 71 F CB 1.435 40.467 39.000 0.053 0.000 1.146 71 F HN 0.170 nan 8.300 nan 0.000 0.442 72 V N 7.477 126.949 119.914 -0.737 0.000 2.378 72 V HA 0.289 4.538 4.120 0.214 0.000 0.288 72 V C -0.656 174.901 176.094 -0.894 0.000 1.016 72 V CA -0.767 61.192 62.300 -0.568 0.000 0.840 72 V CB 1.406 33.072 31.823 -0.261 0.000 0.994 72 V HN 0.661 nan 8.190 nan 0.000 0.431 73 L N 4.591 125.471 121.223 -0.571 0.000 2.375 73 L HA 0.319 4.787 4.340 0.214 0.000 0.276 73 L C 1.525 178.304 176.870 -0.152 0.000 1.162 73 L CA 0.876 55.543 54.840 -0.288 0.000 0.991 73 L CB 0.857 42.947 42.059 0.052 0.000 1.315 73 L HN 0.714 nan 8.230 nan 0.000 0.431 74 S N 3.251 118.851 115.700 -0.166 0.000 2.383 74 S HA -0.101 4.498 4.470 0.214 0.000 0.227 74 S C 1.024 175.599 174.600 -0.041 0.000 1.026 74 S CA 0.981 59.125 58.200 -0.094 0.000 0.981 74 S CB -0.089 63.052 63.200 -0.099 0.000 0.818 74 S HN 0.742 nan 8.310 nan 0.000 0.472 75 K N 1.034 121.398 120.400 -0.059 0.000 2.187 75 K HA 0.380 4.829 4.320 0.214 0.000 0.242 75 K C 1.073 177.560 176.600 -0.189 0.000 1.179 75 K CA 0.091 56.331 56.287 -0.079 0.000 1.097 75 K CB 0.232 32.663 32.500 -0.115 0.000 1.634 75 K HN 0.167 nan 8.250 nan 0.000 0.335 76 G N 2.189 111.007 108.800 0.029 0.000 2.471 76 G HA2 -0.272 3.817 3.960 0.214 0.000 0.219 76 G HA3 -0.272 3.817 3.960 0.214 0.000 0.219 76 G C 1.296 176.253 174.900 0.095 0.000 1.125 76 G CA 0.368 45.520 45.100 0.087 0.000 0.775 76 G HN 0.879 nan 8.290 nan 0.000 0.548 77 H N -0.016 119.098 119.070 0.074 0.000 2.543 77 H HA 0.214 4.897 4.556 0.211 0.000 0.286 77 H C 1.988 177.141 175.328 -0.292 0.000 1.037 77 H CA 0.783 56.654 56.048 -0.295 0.000 1.250 77 H CB -0.468 28.961 29.762 -0.554 0.000 1.373 77 H HN 0.278 nan 8.280 nan 0.000 0.580 78 A N 1.175 123.730 122.820 -0.441 0.000 2.291 78 A HA 0.468 4.916 4.320 0.214 0.000 0.220 78 A C 2.422 179.861 177.584 -0.241 0.000 1.262 78 A CA 0.497 52.373 52.037 -0.268 0.000 0.867 78 A CB -0.676 18.181 19.000 -0.237 0.000 0.888 78 A HN 0.566 nan 8.150 nan 0.000 0.487 79 A N 1.491 124.130 122.820 -0.301 0.000 1.927 79 A HA -0.122 4.327 4.320 0.214 0.000 0.220 79 A C 0.117 177.172 177.584 -0.882 0.000 1.185 79 A CA 2.044 53.757 52.037 -0.541 0.000 0.639 79 A CB -1.467 17.242 19.000 -0.485 0.000 0.820 79 A HN 0.463 nan 8.150 nan 0.000 0.451 80 P HA -0.146 nan 4.420 nan 0.000 0.217 80 P C 1.517 178.689 177.300 -0.214 0.000 1.148 80 P CA 0.967 63.894 63.100 -0.289 0.000 0.828 80 P CB -0.040 31.614 31.700 -0.077 0.000 0.783 81 I N -1.388 119.062 120.570 -0.199 0.000 2.500 81 I HA -0.155 4.144 4.170 0.214 0.000 0.252 81 I C 1.918 177.904 176.117 -0.218 0.000 1.142 81 I CA 0.637 61.845 61.300 -0.152 0.000 1.451 81 I CB -0.188 37.751 38.000 -0.102 0.000 1.093 81 I HN -0.135 nan 8.210 nan 0.000 0.430 82 L N 0.543 121.617 121.223 -0.248 0.000 2.012 82 L HA -0.261 4.207 4.340 0.214 0.000 0.210 82 L C 2.233 179.021 176.870 -0.135 0.000 1.073 82 L CA 2.120 56.835 54.840 -0.209 0.000 0.748 82 L CB -0.987 41.052 42.059 -0.034 0.000 0.891 82 L HN 0.195 nan 8.230 nan 0.000 0.431 83 Y N 0.325 120.564 120.300 -0.103 0.000 2.128 83 Y HA -0.134 4.545 4.550 0.215 0.000 0.284 83 Y C 2.728 178.574 175.900 -0.089 0.000 1.154 83 Y CA 0.735 58.779 58.100 -0.094 0.000 1.149 83 Y CB -1.837 36.655 38.460 0.054 0.000 0.976 83 Y HN 0.320 nan 8.280 nan 0.000 0.505 84 A N 0.411 123.260 122.820 0.047 0.000 1.917 84 A HA -0.186 4.263 4.320 0.214 0.000 0.219 84 A C 2.446 179.979 177.584 -0.085 0.000 1.182 84 A CA 2.695 54.727 52.037 -0.009 0.000 0.633 84 A CB -1.428 17.552 19.000 -0.033 0.000 0.819 84 A HN 0.382 nan 8.150 nan 0.000 0.448 85 V N -4.746 115.007 119.914 -0.267 0.000 2.626 85 V HA -0.180 4.068 4.120 0.214 0.000 0.252 85 V C 2.070 177.915 176.094 -0.416 0.000 1.067 85 V CA 1.543 63.587 62.300 -0.427 0.000 1.081 85 V CB -1.209 29.943 31.823 -1.118 0.000 0.686 85 V HN 0.651 nan 8.190 nan 0.000 0.468 86 W N 0.493 121.623 121.300 -0.284 0.000 2.518 86 W HA 0.388 5.175 4.660 0.212 0.000 0.273 86 W C 2.678 179.250 176.519 0.089 0.000 1.247 86 W CA 1.037 58.303 57.345 -0.131 0.000 1.288 86 W CB -0.120 29.077 29.460 -0.438 0.000 1.107 86 W HN 0.289 nan 8.180 nan 0.000 0.586 87 A N 0.151 123.098 122.820 0.212 0.000 1.897 87 A HA -0.203 4.246 4.320 0.214 0.000 0.215 87 A C 1.758 179.417 177.584 0.126 0.000 1.181 87 A CA 1.867 54.003 52.037 0.166 0.000 0.620 87 A CB -0.763 18.300 19.000 0.105 0.000 0.821 87 A HN 0.243 nan 8.150 nan 0.000 0.443 88 E N 0.367 120.612 120.200 0.076 0.000 2.118 88 E HA -0.109 4.370 4.350 0.214 0.000 0.195 88 E C 1.807 178.488 176.600 0.136 0.000 0.992 88 E CA 1.515 57.922 56.400 0.011 0.000 0.804 88 E CB -0.368 29.262 29.700 -0.117 0.000 0.741 88 E HN 0.494 nan 8.360 nan 0.000 0.458 89 A N -0.961 122.060 122.820 0.335 0.000 2.209 89 A HA 0.266 4.714 4.320 0.214 0.000 0.212 89 A C 1.860 179.637 177.584 0.322 0.000 1.158 89 A CA 1.158 53.440 52.037 0.409 0.000 0.742 89 A CB -0.547 18.618 19.000 0.275 0.000 0.790 89 A HN 0.532 nan 8.150 nan 0.000 0.472 90 G N -2.305 106.663 108.800 0.281 0.000 2.176 90 G HA2 -0.328 3.760 3.960 0.214 0.000 0.232 90 G HA3 -0.328 3.760 3.960 0.214 0.000 0.232 90 G C 0.656 175.744 174.900 0.314 0.000 0.986 90 G CA 0.563 45.808 45.100 0.241 0.000 0.643 90 G HN 0.719 nan 8.290 nan 0.000 0.522 91 F N 0.880 121.014 119.950 0.307 0.000 2.179 91 F HA 0.501 5.158 4.527 0.215 0.000 0.292 91 F C 1.262 177.204 175.800 0.236 0.000 1.089 91 F CA 0.712 58.906 58.000 0.323 0.000 1.295 91 F CB 0.061 39.380 39.000 0.533 0.000 1.041 91 F HN 0.103 nan 8.300 nan 0.000 0.487 92 L N 1.052 122.425 121.223 0.251 0.000 2.334 92 L HA 0.457 4.926 4.340 0.214 0.000 0.277 92 L C 0.290 177.192 176.870 0.053 0.000 1.075 92 L CA -1.018 53.871 54.840 0.083 0.000 0.804 92 L CB 1.148 43.343 42.059 0.225 0.000 1.174 92 L HN 0.051 nan 8.230 nan 0.000 0.438 93 A N 2.015 124.832 122.820 -0.005 0.000 2.488 93 A HA 0.026 4.475 4.320 0.214 0.000 0.249 93 A C 1.133 178.734 177.584 0.029 0.000 1.083 93 A CA -0.100 51.940 52.037 0.006 0.000 0.768 93 A CB 0.197 19.186 19.000 -0.017 0.000 1.017 93 A HN 0.951 nan 8.150 nan 0.000 0.496 94 E N 2.515 122.733 120.200 0.030 0.000 2.153 94 E HA -0.181 4.298 4.350 0.214 0.000 0.194 94 E C 1.921 178.536 176.600 0.024 0.000 0.988 94 E CA 1.327 57.746 56.400 0.032 0.000 0.811 94 E CB -0.093 29.621 29.700 0.022 0.000 0.746 94 E HN 0.839 nan 8.360 nan 0.000 0.466 95 A N 0.931 123.759 122.820 0.013 0.000 1.969 95 A HA -0.194 4.255 4.320 0.214 0.000 0.218 95 A C 1.974 179.566 177.584 0.014 0.000 1.169 95 A CA 1.579 53.621 52.037 0.009 0.000 0.635 95 A CB -0.454 18.547 19.000 0.001 0.000 0.810 95 A HN 0.277 nan 8.150 nan 0.000 0.445 96 E N 0.422 120.630 120.200 0.014 0.000 2.267 96 E HA -0.142 4.336 4.350 0.214 0.000 0.197 96 E C 1.637 178.256 176.600 0.031 0.000 0.998 96 E CA 0.978 57.385 56.400 0.013 0.000 0.830 96 E CB -0.560 29.142 29.700 0.004 0.000 0.751 96 E HN 0.655 nan 8.360 nan 0.000 0.491 97 L N -0.148 121.106 121.223 0.051 0.000 2.127 97 L HA -0.165 4.304 4.340 0.214 0.000 0.211 97 L C 2.223 179.138 176.870 0.075 0.000 1.089 97 L CA 0.849 55.740 54.840 0.086 0.000 0.757 97 L CB -0.459 41.655 42.059 0.091 0.000 0.899 97 L HN 0.210 nan 8.230 nan 0.000 0.434 98 L N -0.169 121.082 121.223 0.046 0.000 2.456 98 L HA -0.119 4.350 4.340 0.214 0.000 0.224 98 L C 1.255 178.148 176.870 0.037 0.000 1.148 98 L CA 0.462 55.325 54.840 0.038 0.000 0.825 98 L CB -0.548 41.523 42.059 0.021 0.000 0.937 98 L HN 0.374 nan 8.230 nan 0.000 0.450 99 N N 0.612 119.333 118.700 0.035 0.000 2.314 99 N HA 0.072 4.940 4.740 0.214 0.000 0.200 99 N C 0.371 175.905 175.510 0.041 0.000 1.135 99 N CA -0.135 52.932 53.050 0.028 0.000 0.835 99 N CB 0.135 38.628 38.487 0.011 0.000 0.989 99 N HN 0.140 nan 8.380 nan 0.000 0.478 100 L N 1.627 122.893 121.223 0.072 0.000 2.678 100 L HA -0.154 4.315 4.340 0.214 0.000 0.285 100 L C 0.821 177.745 176.870 0.090 0.000 1.233 100 L CA 0.897 55.807 54.840 0.116 0.000 0.920 100 L CB 0.015 42.167 42.059 0.155 0.000 1.176 100 L HN 0.323 nan 8.230 nan 0.000 0.495 101 R N 0.517 121.075 120.500 0.096 0.000 3.922 101 R HA -0.197 4.271 4.340 0.214 0.000 0.447 101 R C -0.222 176.109 176.300 0.053 0.000 1.035 101 R CA 1.470 57.619 56.100 0.080 0.000 1.289 101 R CB -1.485 28.863 30.300 0.080 0.000 1.906 101 R HN 0.678 nan 8.270 nan 0.000 0.540 102 K N 0.733 121.156 120.400 0.039 0.000 2.237 102 K HA 0.163 4.612 4.320 0.214 0.000 0.270 102 K C 1.218 177.830 176.600 0.019 0.000 1.015 102 K CA -0.104 56.198 56.287 0.025 0.000 0.949 102 K CB 0.607 33.117 32.500 0.017 0.000 0.976 102 K HN 0.043 nan 8.250 nan 0.000 0.472 103 I N 1.800 122.380 120.570 0.016 0.000 2.700 103 I HA -0.240 4.059 4.170 0.214 0.000 0.261 103 I C 1.369 177.488 176.117 0.003 0.000 1.219 103 I CA 1.278 62.584 61.300 0.011 0.000 1.463 103 I CB 0.168 38.174 38.000 0.010 0.000 1.092 103 I HN 0.622 nan 8.210 nan 0.000 0.452 104 S N -1.668 114.033 115.700 0.001 0.000 2.605 104 S HA 0.163 4.762 4.470 0.214 0.000 0.217 104 S C 0.647 175.240 174.600 -0.012 0.000 0.958 104 S CA -0.401 57.796 58.200 -0.005 0.000 0.919 104 S CB 0.024 63.222 63.200 -0.004 0.000 0.780 104 S HN 0.289 nan 8.310 nan 0.000 0.507 105 S N 0.029 115.722 115.700 -0.012 0.000 2.599 105 S HA 0.507 5.106 4.470 0.214 0.000 0.294 105 S C -0.853 173.725 174.600 -0.037 0.000 1.094 105 S CA -0.595 57.590 58.200 -0.025 0.000 0.931 105 S CB 1.565 64.755 63.200 -0.018 0.000 1.093 105 S HN 0.107 nan 8.310 nan 0.000 0.488 106 D N 1.982 122.342 120.400 -0.067 0.000 2.363 106 D HA 0.223 4.992 4.640 0.214 0.000 0.214 106 D C 0.126 176.335 176.300 -0.151 0.000 1.093 106 D CA 0.217 54.163 54.000 -0.090 0.000 0.837 106 D CB 0.124 40.861 40.800 -0.105 0.000 0.948 106 D HN 0.431 nan 8.370 nan 0.000 0.507 107 L N 1.739 122.854 121.223 -0.180 0.000 2.533 107 L HA 0.124 4.593 4.340 0.214 0.000 0.239 107 L C 0.109 176.973 176.870 -0.010 0.000 1.376 107 L CA -0.202 54.422 54.840 -0.360 0.000 1.240 107 L CB -0.395 41.441 42.059 -0.372 0.000 1.487 107 L HN -0.291 nan 8.230 nan 0.000 0.419 108 D N 0.345 120.794 120.400 0.082 0.000 2.414 108 D HA 0.112 4.881 4.640 0.214 0.000 0.251 108 D C 1.435 177.891 176.300 0.260 0.000 1.252 108 D CA 0.242 54.340 54.000 0.162 0.000 0.999 108 D CB 0.827 41.701 40.800 0.124 0.000 1.093 108 D HN 0.225 nan 8.370 nan 0.000 0.515 109 G N -1.312 107.597 108.800 0.181 0.000 2.432 109 G HA2 -0.139 3.950 3.960 0.214 0.000 0.219 109 G HA3 -0.139 3.950 3.960 0.214 0.000 0.219 109 G C 0.069 174.882 174.900 -0.145 0.000 1.135 109 G CA 1.284 46.428 45.100 0.074 0.000 0.767 109 G HN 0.446 nan 8.290 nan 0.000 0.550 110 H N -1.128 118.033 119.070 0.152 0.000 2.865 110 H HA 0.484 5.169 4.556 0.215 0.000 0.372 110 H C -2.574 172.858 175.328 0.173 0.000 1.173 110 H CA -1.819 54.299 56.048 0.117 0.000 1.147 110 H CB 1.814 31.618 29.762 0.070 0.000 1.805 110 H HN -0.106 nan 8.280 nan 0.000 0.553 111 P HA 0.187 nan 4.420 nan 0.000 0.275 111 P C -1.069 176.336 177.300 0.174 0.000 1.228 111 P CA -0.354 62.922 63.100 0.295 0.000 0.786 111 P CB 0.795 32.654 31.700 0.265 0.000 0.927 112 V N -0.529 119.452 119.914 0.111 0.000 3.012 112 V HA 0.460 4.708 4.120 0.214 0.000 0.307 112 V C -2.254 173.811 176.094 -0.048 0.000 1.166 112 V CA -2.069 60.248 62.300 0.030 0.000 0.974 112 V CB 2.081 33.921 31.823 0.028 0.000 1.040 112 V HN 0.307 nan 8.190 nan 0.000 0.428 113 P HA -0.061 nan 4.420 nan 0.000 0.242 113 P C 0.992 178.209 177.300 -0.139 0.000 1.197 113 P CA 0.769 63.805 63.100 -0.107 0.000 0.765 113 P CB 0.055 31.711 31.700 -0.073 0.000 0.936 114 K N -0.292 120.035 120.400 -0.123 0.000 2.442 114 K HA -0.101 4.347 4.320 0.214 0.000 0.198 114 K C 0.650 177.118 176.600 -0.221 0.000 1.044 114 K CA 0.575 56.782 56.287 -0.134 0.000 0.948 114 K CB -0.477 31.966 32.500 -0.096 0.000 0.762 114 K HN 0.242 nan 8.250 nan 0.000 0.472 115 Q N 0.304 119.895 119.800 -0.348 0.000 2.267 115 Q HA 0.310 4.779 4.340 0.214 0.000 0.255 115 Q C 0.639 176.214 176.000 -0.707 0.000 0.923 115 Q CA -0.221 55.158 55.803 -0.706 0.000 0.925 115 Q CB 1.745 29.799 28.738 -1.139 0.000 1.195 115 Q HN 0.275 nan 8.270 nan 0.000 0.417 116 A N 2.860 125.301 122.820 -0.631 0.000 1.969 116 A HA -0.135 4.314 4.320 0.214 0.000 0.218 116 A C 1.228 178.470 177.584 -0.570 0.000 1.169 116 A CA 1.036 52.816 52.037 -0.430 0.000 0.635 116 A CB -0.453 18.407 19.000 -0.235 0.000 0.810 116 A HN 0.820 nan 8.150 nan 0.000 0.445 117 F N -0.983 118.602 119.950 -0.608 0.000 2.804 117 F HA 0.345 4.999 4.527 0.213 0.000 0.303 117 F C 0.161 175.779 175.800 -0.304 0.000 1.154 117 F CA -0.022 57.485 58.000 -0.821 0.000 1.401 117 F CB -1.149 36.783 39.000 -1.780 0.000 1.106 117 F HN -0.134 nan 8.300 nan 0.000 0.568 118 T N 0.949 115.372 114.554 -0.219 0.000 2.824 118 T HA 0.211 4.689 4.350 0.214 0.000 0.282 118 T C 0.160 174.823 174.700 -0.062 0.000 0.993 118 T CA -0.513 61.578 62.100 -0.014 0.000 0.967 118 T CB 2.060 70.915 68.868 -0.021 0.000 0.960 118 T HN 0.065 nan 8.240 nan 0.000 0.441 119 D N 1.095 121.489 120.400 -0.011 0.000 2.323 119 D HA 0.108 4.876 4.640 0.214 0.000 0.218 119 D C 0.879 177.164 176.300 -0.025 0.000 0.973 119 D CA 0.928 54.910 54.000 -0.031 0.000 0.890 119 D CB 0.699 41.488 40.800 -0.019 0.000 1.011 119 D HN 0.471 nan 8.370 nan 0.000 0.499 120 V N -1.571 118.336 119.914 -0.010 0.000 2.789 120 V HA 0.801 5.050 4.120 0.214 0.000 0.311 120 V C -0.447 175.647 176.094 -0.000 0.000 1.073 120 V CA -1.460 60.831 62.300 -0.015 0.000 0.921 120 V CB 1.607 33.417 31.823 -0.022 0.000 1.009 120 V HN 0.037 nan 8.190 nan 0.000 0.426 121 A N 3.066 125.883 122.820 -0.004 0.000 2.488 121 A HA 0.601 5.050 4.320 0.214 0.000 0.249 121 A C 0.973 178.557 177.584 -0.001 0.000 1.083 121 A CA 0.465 52.507 52.037 0.009 0.000 0.768 121 A CB 0.132 19.130 19.000 -0.004 0.000 1.017 121 A HN 1.881 nan 8.150 nan 0.000 0.496 122 T N -0.472 114.094 114.554 0.020 0.000 3.337 122 T HA 0.303 4.781 4.350 0.214 0.000 0.299 122 T C 1.304 176.001 174.700 -0.005 0.000 0.998 122 T CA 0.483 62.582 62.100 -0.001 0.000 0.948 122 T CB 0.179 69.047 68.868 0.000 0.000 1.170 122 T HN 0.865 nan 8.240 nan 0.000 0.508 123 G N 1.704 110.470 108.800 -0.055 0.000 2.462 123 G HA2 -0.073 4.016 3.960 0.214 0.000 0.220 123 G HA3 -0.073 4.016 3.960 0.214 0.000 0.220 123 G C 0.746 175.529 174.900 -0.195 0.000 1.121 123 G CA 0.567 45.518 45.100 -0.248 0.000 0.758 123 G HN 0.623 nan 8.290 nan 0.000 0.559 124 S N 0.379 116.002 115.700 -0.128 0.000 2.439 124 S HA 0.485 5.084 4.470 0.214 0.000 0.282 124 S C 0.505 175.072 174.600 -0.055 0.000 1.170 124 S CA -0.851 57.290 58.200 -0.099 0.000 1.054 124 S CB 0.032 63.170 63.200 -0.103 0.000 0.956 124 S HN 0.203 nan 8.310 nan 0.000 0.490 125 L N 4.280 125.484 121.223 -0.032 0.000 2.482 125 L HA 0.321 4.790 4.340 0.214 0.000 0.273 125 L C 1.700 178.558 176.870 -0.020 0.000 1.228 125 L CA 0.581 55.419 54.840 -0.002 0.000 0.827 125 L CB 0.017 42.088 42.059 0.020 0.000 1.099 125 L HN 0.999 nan 8.230 nan 0.000 0.494 126 G N 0.873 109.659 108.800 -0.024 0.000 2.159 126 G HA2 -0.253 3.835 3.960 0.214 0.000 0.256 126 G HA3 -0.253 3.835 3.960 0.214 0.000 0.256 126 G C 0.662 175.530 174.900 -0.054 0.000 0.977 126 G CA 0.448 45.522 45.100 -0.043 0.000 0.652 126 G HN 0.729 nan 8.290 nan 0.000 0.531 127 Q N -0.873 118.896 119.800 -0.052 0.000 2.378 127 Q HA 0.240 4.708 4.340 0.214 0.000 0.229 127 Q C 2.648 178.610 176.000 -0.062 0.000 0.882 127 Q CA 0.552 56.323 55.803 -0.053 0.000 0.936 127 Q CB 0.369 29.078 28.738 -0.048 0.000 1.092 127 Q HN 0.465 nan 8.270 nan 0.000 0.535 128 G N 1.366 110.125 108.800 -0.068 0.000 2.422 128 G HA2 -0.214 3.874 3.960 0.214 0.000 0.218 128 G HA3 -0.214 3.874 3.960 0.214 0.000 0.218 128 G C 1.375 176.227 174.900 -0.081 0.000 1.140 128 G CA 0.377 45.429 45.100 -0.079 0.000 0.775 128 G HN 0.197 nan 8.290 nan 0.000 0.545 129 L N 1.508 122.679 121.223 -0.086 0.000 2.093 129 L HA 0.205 4.674 4.340 0.214 0.000 0.208 129 L C 2.728 179.573 176.870 -0.041 0.000 1.085 129 L CA 2.063 56.864 54.840 -0.065 0.000 0.755 129 L CB -0.814 41.180 42.059 -0.109 0.000 0.904 129 L HN 0.146 nan 8.230 nan 0.000 0.435 130 G N -1.094 107.665 108.800 -0.069 0.000 2.402 130 G HA2 -0.233 3.855 3.960 0.214 0.000 0.216 130 G HA3 -0.233 3.855 3.960 0.214 0.000 0.216 130 G C 1.618 176.459 174.900 -0.100 0.000 1.162 130 G CA 0.743 45.783 45.100 -0.100 0.000 0.777 130 G HN 0.597 nan 8.290 nan 0.000 0.539 131 A N 1.354 124.132 122.820 -0.070 0.000 1.883 131 A HA 0.186 4.635 4.320 0.214 0.000 0.217 131 A C 2.846 180.416 177.584 -0.024 0.000 1.186 131 A CA 2.457 54.463 52.037 -0.051 0.000 0.624 131 A CB -0.939 18.035 19.000 -0.043 0.000 0.822 131 A HN 0.863 nan 8.150 nan 0.000 0.444 132 A N -1.009 121.800 122.820 -0.019 0.000 1.908 132 A HA -0.223 4.226 4.320 0.214 0.000 0.218 132 A C 2.313 179.932 177.584 0.058 0.000 1.181 132 A CA 1.816 53.859 52.037 0.010 0.000 0.627 132 A CB -1.371 17.626 19.000 -0.006 0.000 0.818 132 A HN 0.623 nan 8.150 nan 0.000 0.445 133 C N -1.109 118.228 119.300 0.062 0.000 2.425 133 C HA -0.001 4.588 4.460 0.214 0.000 0.277 133 C C 2.994 178.070 174.990 0.142 0.000 1.280 133 C CA 0.567 59.671 59.018 0.142 0.000 1.744 133 C CB -1.657 26.127 27.740 0.074 0.000 1.989 133 C HN 0.723 nan 8.230 nan 0.000 0.491 134 G N 0.326 109.136 108.800 0.017 0.000 2.446 134 G HA2 -0.249 3.840 3.960 0.214 0.000 0.217 134 G HA3 -0.249 3.840 3.960 0.214 0.000 0.217 134 G C 1.566 176.562 174.900 0.159 0.000 1.168 134 G CA 0.997 46.128 45.100 0.052 0.000 0.771 134 G HN 0.516 nan 8.290 nan 0.000 0.551 135 M N 0.682 120.359 119.600 0.130 0.000 2.156 135 M HA 0.126 4.734 4.480 0.214 0.000 0.264 135 M C 3.010 179.439 176.300 0.215 0.000 1.067 135 M CA 1.301 56.707 55.300 0.176 0.000 1.131 135 M CB -0.128 32.549 32.600 0.129 0.000 1.368 135 M HN 0.279 nan 8.290 nan 0.000 0.416 136 A N -0.553 122.357 122.820 0.151 0.000 1.898 136 A HA -0.189 4.260 4.320 0.214 0.000 0.216 136 A C 2.035 179.630 177.584 0.019 0.000 1.181 136 A CA 1.243 53.314 52.037 0.057 0.000 0.620 136 A CB -1.059 17.957 19.000 0.027 0.000 0.819 136 A HN 0.552 nan 8.150 nan 0.000 0.442 137 Y N 1.068 121.392 120.300 0.041 0.000 2.128 137 Y HA -0.218 4.460 4.550 0.214 0.000 0.284 137 Y C 2.741 178.539 175.900 -0.170 0.000 1.154 137 Y CA 2.421 60.540 58.100 0.032 0.000 1.149 137 Y CB -0.459 38.087 38.460 0.144 0.000 0.976 137 Y HN 0.316 nan 8.280 nan 0.000 0.505 138 T N -0.500 114.155 114.554 0.170 0.000 2.708 138 T HA -0.164 4.315 4.350 0.214 0.000 0.266 138 T C 1.961 176.683 174.700 0.038 0.000 1.037 138 T CA 1.464 63.685 62.100 0.202 0.000 1.146 138 T CB -0.989 68.123 68.868 0.407 0.000 0.865 138 T HN 0.609 nan 8.240 nan 0.000 0.435 139 G N 1.050 109.818 108.800 -0.055 0.000 2.418 139 G HA2 -0.211 3.878 3.960 0.214 0.000 0.217 139 G HA3 -0.211 3.878 3.960 0.214 0.000 0.217 139 G C 1.523 176.124 174.900 -0.499 0.000 1.158 139 G CA 1.037 45.851 45.100 -0.477 0.000 0.771 139 G HN 0.460 nan 8.290 nan 0.000 0.545 140 K N -1.068 118.995 120.400 -0.561 0.000 2.076 140 K HA 0.029 4.477 4.320 0.214 0.000 0.204 140 K C 1.952 178.055 176.600 -0.827 0.000 1.051 140 K CA 0.850 56.670 56.287 -0.777 0.000 0.949 140 K CB -0.092 31.753 32.500 -1.091 0.000 0.726 140 K HN 0.396 nan 8.250 nan 0.000 0.443 141 Y N -1.600 118.411 120.300 -0.481 0.000 2.535 141 Y HA 0.153 4.830 4.550 0.212 0.000 0.266 141 Y C 1.320 177.088 175.900 -0.220 0.000 1.088 141 Y CA -0.020 57.779 58.100 -0.501 0.000 1.285 141 Y CB 0.354 38.248 38.460 -0.944 0.000 1.166 141 Y HN -0.019 nan 8.280 nan 0.000 0.525 142 F N -0.472 119.528 119.950 0.084 0.000 2.479 142 F HA 0.112 4.768 4.527 0.214 0.000 0.280 142 F C 1.806 177.643 175.800 0.062 0.000 0.982 142 F CA 0.151 58.216 58.000 0.108 0.000 1.276 142 F CB -0.842 38.251 39.000 0.155 0.000 1.137 142 F HN -0.185 nan 8.300 nan 0.000 0.660 143 D N 0.692 121.235 120.400 0.238 0.000 2.178 143 D HA -0.100 4.669 4.640 0.214 0.000 0.202 143 D C 0.521 176.851 176.300 0.051 0.000 0.974 143 D CA 0.851 54.941 54.000 0.150 0.000 0.841 143 D CB -0.301 40.612 40.800 0.189 0.000 0.953 143 D HN 0.188 nan 8.370 nan 0.000 0.478 144 K N -0.332 120.042 120.400 -0.044 0.000 3.156 144 K HA -0.172 4.277 4.320 0.214 0.000 0.266 144 K C -0.217 176.320 176.600 -0.106 0.000 0.966 144 K CA 0.329 56.554 56.287 -0.103 0.000 0.719 144 K CB -1.573 30.908 32.500 -0.032 0.000 1.333 144 K HN 0.192 nan 8.250 nan 0.000 0.468 145 A N 0.377 123.083 122.820 -0.190 0.000 2.282 145 A HA 0.595 5.043 4.320 0.214 0.000 0.324 145 A C 1.115 178.557 177.584 -0.236 0.000 1.119 145 A CA -0.039 51.911 52.037 -0.145 0.000 0.880 145 A CB 1.023 20.024 19.000 0.001 0.000 1.294 145 A HN 0.365 nan 8.150 nan 0.000 0.493 146 S N -0.990 114.660 115.700 -0.083 0.000 2.548 146 S HA 0.096 4.695 4.470 0.214 0.000 0.215 146 S C 0.438 175.019 174.600 -0.030 0.000 0.976 146 S CA 0.163 58.319 58.200 -0.073 0.000 0.908 146 S CB -0.969 62.226 63.200 -0.009 0.000 0.781 146 S HN 0.896 nan 8.310 nan 0.000 0.519 147 Y N 2.032 122.338 120.300 0.010 0.000 2.683 147 Y HA 0.524 5.201 4.550 0.213 0.000 0.340 147 Y C 0.428 176.307 175.900 -0.036 0.000 1.245 147 Y CA -1.224 56.885 58.100 0.015 0.000 1.485 147 Y CB 0.294 38.778 38.460 0.041 0.000 1.328 147 Y HN -0.018 nan 8.280 nan 0.000 0.603 148 R N 1.739 122.339 120.500 0.167 0.000 2.856 148 R HA 0.834 5.303 4.340 0.214 0.000 0.258 148 R C -1.436 174.835 176.300 -0.047 0.000 1.066 148 R CA -1.325 54.743 56.100 -0.054 0.000 1.045 148 R CB 2.043 32.235 30.300 -0.180 0.000 1.178 148 R HN 0.603 nan 8.270 nan 0.000 0.499 149 V N 1.841 121.561 119.914 -0.324 0.000 2.577 149 V HA 0.382 4.631 4.120 0.214 0.000 0.303 149 V C -1.481 174.352 176.094 -0.434 0.000 1.042 149 V CA -0.849 61.338 62.300 -0.189 0.000 0.872 149 V CB 1.402 33.203 31.823 -0.036 0.000 0.998 149 V HN 0.591 nan 8.190 nan 0.000 0.423 150 Y N 2.714 123.022 120.300 0.013 0.000 2.376 150 Y HA 0.669 5.347 4.550 0.215 0.000 0.340 150 Y C 0.066 175.917 175.900 -0.081 0.000 0.965 150 Y CA -0.546 57.559 58.100 0.009 0.000 1.078 150 Y CB 2.015 40.493 38.460 0.030 0.000 1.193 150 Y HN 0.687 nan 8.280 nan 0.000 0.452 151 C N 5.958 125.286 119.300 0.047 0.000 2.364 151 C HA 0.714 5.302 4.460 0.214 0.000 0.324 151 C C -1.275 173.680 174.990 -0.058 0.000 1.234 151 C CA -0.858 58.083 59.018 -0.129 0.000 1.417 151 C CB -0.318 27.379 27.740 -0.072 0.000 2.101 151 C HN 0.824 nan 8.230 nan 0.000 0.466 152 L N 7.105 128.241 121.223 -0.145 0.000 2.272 152 L HA 0.777 5.246 4.340 0.214 0.000 0.289 152 L C -1.016 175.828 176.870 -0.043 0.000 1.032 152 L CA 0.102 54.954 54.840 0.021 0.000 0.810 152 L CB 0.964 43.150 42.059 0.211 0.000 1.205 152 L HN 0.685 nan 8.230 nan 0.000 0.422 153 L N 4.401 125.602 121.223 -0.036 0.000 2.342 153 L HA 0.775 5.244 4.340 0.214 0.000 0.271 153 L C 0.826 177.678 176.870 -0.030 0.000 1.008 153 L CA -0.339 54.468 54.840 -0.055 0.000 0.818 153 L CB 1.790 43.787 42.059 -0.104 0.000 1.296 153 L HN 0.717 nan 8.230 nan 0.000 0.427 154 G N -0.231 108.570 108.800 0.002 0.000 2.606 154 G HA2 0.206 4.294 3.960 0.214 0.000 0.252 154 G HA3 0.206 4.294 3.960 0.214 0.000 0.252 154 G C 0.352 175.255 174.900 0.005 0.000 1.206 154 G CA -0.037 45.083 45.100 0.034 0.000 0.861 154 G HN 0.813 nan 8.290 nan 0.000 0.561 155 D N -0.328 120.075 120.400 0.004 0.000 2.162 155 D HA -0.044 4.725 4.640 0.214 0.000 0.205 155 D C 2.282 178.640 176.300 0.097 0.000 0.964 155 D CA 1.112 55.120 54.000 0.013 0.000 0.847 155 D CB -1.064 39.706 40.800 -0.052 0.000 0.988 155 D HN 0.488 nan 8.370 nan 0.000 0.480 156 G N 0.794 109.639 108.800 0.075 0.000 2.469 156 G HA2 -0.385 3.704 3.960 0.214 0.000 0.219 156 G HA3 -0.385 3.704 3.960 0.214 0.000 0.219 156 G C 1.485 176.422 174.900 0.062 0.000 1.150 156 G CA 1.041 46.175 45.100 0.058 0.000 0.763 156 G HN 0.507 nan 8.290 nan 0.000 0.561 157 E N 0.126 120.362 120.200 0.060 0.000 2.171 157 E HA -0.106 4.373 4.350 0.214 0.000 0.197 157 E C 2.269 178.901 176.600 0.054 0.000 0.997 157 E CA 0.555 56.983 56.400 0.047 0.000 0.810 157 E CB -0.240 29.485 29.700 0.043 0.000 0.738 157 E HN 0.505 nan 8.360 nan 0.000 0.467 158 L N 0.572 121.852 121.223 0.095 0.000 2.551 158 L HA -0.045 4.423 4.340 0.214 0.000 0.228 158 L C 2.159 179.213 176.870 0.307 0.000 1.153 158 L CA 0.214 55.168 54.840 0.189 0.000 0.851 158 L CB -0.030 42.211 42.059 0.303 0.000 0.959 158 L HN 0.063 nan 8.230 nan 0.000 0.451 159 S N -1.040 114.763 115.700 0.172 0.000 2.481 159 S HA -0.037 4.562 4.470 0.214 0.000 0.231 159 S C 0.781 175.451 174.600 0.117 0.000 0.996 159 S CA 0.561 58.833 58.200 0.120 0.000 0.942 159 S CB -0.168 63.064 63.200 0.054 0.000 0.768 159 S HN 0.326 nan 8.310 nan 0.000 0.520 160 E N 1.065 121.334 120.200 0.114 0.000 2.257 160 E HA 0.150 4.629 4.350 0.214 0.000 0.278 160 E C 1.232 177.920 176.600 0.147 0.000 1.049 160 E CA -0.090 56.361 56.400 0.086 0.000 0.876 160 E CB 1.040 30.761 29.700 0.035 0.000 1.035 160 E HN 0.317 nan 8.360 nan 0.000 0.419 161 G N 2.790 111.665 108.800 0.124 0.000 2.462 161 G HA2 -0.306 3.782 3.960 0.214 0.000 0.220 161 G HA3 -0.306 3.782 3.960 0.214 0.000 0.220 161 G C 1.519 176.502 174.900 0.138 0.000 1.121 161 G CA 1.082 46.280 45.100 0.163 0.000 0.758 161 G HN 0.542 nan 8.290 nan 0.000 0.559 162 S N 0.375 116.117 115.700 0.069 0.000 2.400 162 S HA -0.145 4.454 4.470 0.214 0.000 0.232 162 S C 2.232 176.816 174.600 -0.027 0.000 1.025 162 S CA 1.348 59.564 58.200 0.028 0.000 0.993 162 S CB -0.540 62.663 63.200 0.005 0.000 0.808 162 S HN 0.124 nan 8.310 nan 0.000 0.478 163 V N 0.434 120.296 119.914 -0.086 0.000 2.287 163 V HA -0.175 4.074 4.120 0.214 0.000 0.248 163 V C 2.291 178.085 176.094 -0.499 0.000 1.053 163 V CA 1.953 64.066 62.300 -0.312 0.000 1.027 163 V CB -1.098 30.467 31.823 -0.430 0.000 0.646 163 V HN 0.646 nan 8.190 nan 0.000 0.447 164 W N 0.241 121.445 121.300 -0.160 0.000 2.467 164 W HA -0.035 4.584 4.660 -0.068 0.000 0.275 164 W C 2.418 178.906 176.519 -0.052 0.000 1.239 164 W CA 0.909 58.092 57.345 -0.269 0.000 1.266 164 W CB -0.298 28.910 29.460 -0.420 0.000 1.112 164 W HN 0.274 nan 8.180 nan 0.000 0.576 165 E N 0.292 120.582 120.200 0.149 0.000 2.077 165 E HA -0.194 4.285 4.350 0.214 0.000 0.193 165 E C 2.362 179.088 176.600 0.209 0.000 0.989 165 E CA 1.383 57.900 56.400 0.195 0.000 0.800 165 E CB -0.450 29.335 29.700 0.143 0.000 0.746 165 E HN 0.244 nan 8.360 nan 0.000 0.452 166 A N 1.195 124.068 122.820 0.087 0.000 1.898 166 A HA -0.169 4.280 4.320 0.214 0.000 0.216 166 A C 2.155 179.908 177.584 0.282 0.000 1.181 166 A CA 1.131 53.246 52.037 0.130 0.000 0.620 166 A CB -0.285 18.715 19.000 0.000 0.000 0.819 166 A HN 0.101 nan 8.150 nan 0.000 0.442 167 M N -0.136 119.511 119.600 0.077 0.000 2.080 167 M HA -0.180 4.429 4.480 0.214 0.000 0.260 167 M C 2.524 179.219 176.300 0.657 0.000 1.068 167 M CA 1.809 57.238 55.300 0.215 0.000 1.109 167 M CB -1.616 30.710 32.600 -0.456 0.000 1.342 167 M HN 0.487 nan 8.290 nan 0.000 0.405 168 A N -0.480 122.673 122.820 0.555 0.000 1.902 168 A HA -0.203 4.246 4.320 0.214 0.000 0.217 168 A C 2.170 179.999 177.584 0.409 0.000 1.181 168 A CA 1.432 53.789 52.037 0.534 0.000 0.623 168 A CB -1.165 18.127 19.000 0.486 0.000 0.818 168 A HN 0.458 nan 8.150 nan 0.000 0.443 169 F N 0.936 121.066 119.950 0.300 0.000 2.126 169 F HA -0.137 4.512 4.527 0.204 0.000 0.299 169 F C 2.487 178.490 175.800 0.338 0.000 1.096 169 F CA 1.465 59.664 58.000 0.331 0.000 1.255 169 F CB -0.190 39.010 39.000 0.332 0.000 0.997 169 F HN 0.255 nan 8.300 nan 0.000 0.479 170 A N -0.347 122.805 122.820 0.553 0.000 1.969 170 A HA -0.167 4.281 4.320 0.214 0.000 0.218 170 A C 2.295 179.891 177.584 0.021 0.000 1.169 170 A CA 1.917 54.138 52.037 0.308 0.000 0.635 170 A CB -1.211 17.947 19.000 0.263 0.000 0.810 170 A HN 0.525 nan 8.150 nan 0.000 0.445 171 S N -0.148 115.592 115.700 0.068 0.000 2.395 171 S HA -0.020 4.578 4.470 0.214 0.000 0.225 171 S C 1.843 176.389 174.600 -0.089 0.000 1.027 171 S CA 1.020 59.195 58.200 -0.041 0.000 0.965 171 S CB -0.725 62.524 63.200 0.081 0.000 0.812 171 S HN 0.426 nan 8.310 nan 0.000 0.482 172 I N 0.100 120.579 120.570 -0.152 0.000 2.194 172 I HA -0.195 4.104 4.170 0.214 0.000 0.246 172 I C 1.532 177.347 176.117 -0.503 0.000 1.093 172 I CA 1.593 62.656 61.300 -0.396 0.000 1.355 172 I CB -0.300 37.342 38.000 -0.597 0.000 1.046 172 I HN 0.311 nan 8.210 nan 0.000 0.413 173 Y N 0.510 120.721 120.300 -0.148 0.000 2.571 173 Y HA 0.209 4.885 4.550 0.210 0.000 0.275 173 Y C 0.326 176.234 175.900 0.014 0.000 1.179 173 Y CA -0.577 57.459 58.100 -0.106 0.000 1.242 173 Y CB 0.044 38.389 38.460 -0.191 0.000 1.126 173 Y HN -0.034 nan 8.280 nan 0.000 0.524 174 K N 1.055 121.477 120.400 0.037 0.000 3.490 174 K HA -0.216 4.232 4.320 0.214 0.000 0.273 174 K C -0.774 175.813 176.600 -0.022 0.000 0.916 174 K CA 0.349 56.633 56.287 -0.004 0.000 0.718 174 K CB -1.719 30.800 32.500 0.031 0.000 1.477 174 K HN 0.447 nan 8.250 nan 0.000 0.452 175 L N 2.252 123.437 121.223 -0.063 0.000 2.384 175 L HA 0.036 4.505 4.340 0.214 0.000 0.258 175 L C 1.160 177.904 176.870 -0.211 0.000 1.266 175 L CA -0.292 54.485 54.840 -0.106 0.000 1.162 175 L CB -0.151 41.900 42.059 -0.012 0.000 1.375 175 L HN 0.302 nan 8.230 nan 0.000 0.420 176 D N -0.302 119.980 120.400 -0.196 0.000 2.328 176 D HA -0.108 4.660 4.640 0.214 0.000 0.226 176 D C 0.969 177.139 176.300 -0.215 0.000 1.066 176 D CA 0.065 53.942 54.000 -0.204 0.000 0.861 176 D CB -0.072 40.627 40.800 -0.169 0.000 0.912 176 D HN 0.428 nan 8.370 nan 0.000 0.521 177 N N 0.334 118.897 118.700 -0.229 0.000 2.235 177 N HA 0.060 4.929 4.740 0.214 0.000 0.209 177 N C -0.172 175.184 175.510 -0.257 0.000 1.122 177 N CA -0.431 52.476 53.050 -0.239 0.000 0.845 177 N CB 0.210 38.540 38.487 -0.262 0.000 1.004 177 N HN 0.169 nan 8.380 nan 0.000 0.499 178 L N 0.593 121.676 121.223 -0.232 0.000 2.322 178 L HA 0.602 5.071 4.340 0.214 0.000 0.281 178 L C -1.159 175.623 176.870 -0.148 0.000 1.014 178 L CA -0.862 53.862 54.840 -0.192 0.000 0.815 178 L CB 2.011 44.004 42.059 -0.110 0.000 1.247 178 L HN -0.144 nan 8.230 nan 0.000 0.421 179 V N 4.673 124.523 119.914 -0.107 0.000 2.531 179 V HA 0.835 5.083 4.120 0.214 0.000 0.301 179 V C -0.156 176.079 176.094 0.236 0.000 1.034 179 V CA -0.464 61.900 62.300 0.107 0.000 0.865 179 V CB 1.537 33.411 31.823 0.085 0.000 0.995 179 V HN 0.976 nan 8.190 nan 0.000 0.424 180 A N 5.750 128.799 122.820 0.381 0.000 2.317 180 A HA 0.931 5.380 4.320 0.214 0.000 0.327 180 A C -0.941 176.753 177.584 0.183 0.000 1.178 180 A CA -0.412 51.745 52.037 0.201 0.000 0.817 180 A CB 0.707 19.695 19.000 -0.020 0.000 1.189 180 A HN 0.692 nan 8.150 nan 0.000 0.489 181 I N 2.283 122.946 120.570 0.154 0.000 2.378 181 I HA 0.355 4.653 4.170 0.214 0.000 0.291 181 I C -0.508 175.639 176.117 0.051 0.000 0.992 181 I CA 0.063 61.468 61.300 0.175 0.000 1.154 181 I CB 1.636 39.814 38.000 0.296 0.000 1.315 181 I HN 0.482 nan 8.210 nan 0.000 0.448 182 L N 5.022 126.236 121.223 -0.015 0.000 2.280 182 L HA 0.416 4.884 4.340 0.214 0.000 0.287 182 L C -0.306 176.498 176.870 -0.110 0.000 1.023 182 L CA -0.622 54.154 54.840 -0.106 0.000 0.819 182 L CB 1.214 43.152 42.059 -0.202 0.000 1.212 182 L HN 0.502 nan 8.230 nan 0.000 0.420 183 D N 4.929 125.281 120.400 -0.081 0.000 2.453 183 D HA 0.129 4.898 4.640 0.214 0.000 0.223 183 D C -0.033 176.203 176.300 -0.107 0.000 1.183 183 D CA -0.323 53.636 54.000 -0.069 0.000 0.933 183 D CB 0.560 41.355 40.800 -0.009 0.000 1.038 183 D HN 0.185 nan 8.370 nan 0.000 0.513 184 I N 4.415 124.887 120.570 -0.164 0.000 2.227 184 I HA 0.037 4.336 4.170 0.214 0.000 0.297 184 I C 0.993 177.092 176.117 -0.029 0.000 1.173 184 I CA -0.239 60.957 61.300 -0.173 0.000 1.356 184 I CB -0.743 37.085 38.000 -0.286 0.000 1.485 184 I HN 0.292 nan 8.210 nan 0.000 0.604 185 N N 4.405 123.090 118.700 -0.025 0.000 2.268 185 N HA 0.015 4.883 4.740 0.214 0.000 0.204 185 N C 1.064 176.514 175.510 -0.100 0.000 1.124 185 N CA -0.297 52.758 53.050 0.008 0.000 0.838 185 N CB 0.198 38.731 38.487 0.077 0.000 0.994 185 N HN 0.550 nan 8.380 nan 0.000 0.489 186 R N -1.775 118.596 120.500 -0.214 0.000 3.621 186 R HA -0.121 4.348 4.340 0.214 0.000 0.410 186 R C -1.128 175.117 176.300 -0.092 0.000 0.541 186 R CA 1.221 57.125 56.100 -0.326 0.000 1.518 186 R CB -1.321 28.598 30.300 -0.636 0.000 2.022 186 R HN 0.325 nan 8.270 nan 0.000 0.356 187 L N -0.142 121.073 121.223 -0.013 0.000 2.362 187 L HA 0.640 5.109 4.340 0.214 0.000 0.271 187 L C 1.096 177.996 176.870 0.050 0.000 1.002 187 L CA -0.256 54.606 54.840 0.037 0.000 0.818 187 L CB 1.939 44.052 42.059 0.090 0.000 1.298 187 L HN 0.240 nan 8.230 nan 0.000 0.420 188 G N 0.032 108.841 108.800 0.015 0.000 2.773 188 G HA2 0.125 4.213 3.960 0.214 0.000 0.186 188 G HA3 0.125 4.213 3.960 0.214 0.000 0.186 188 G C 0.365 175.175 174.900 -0.149 0.000 1.411 188 G CA -0.052 45.020 45.100 -0.048 0.000 1.054 188 G HN 0.669 nan 8.290 nan 0.000 0.579 189 Q N -0.977 118.621 119.800 -0.337 0.000 2.020 189 Q HA -0.067 4.402 4.340 0.214 0.000 0.198 189 Q C 2.168 178.091 176.000 -0.128 0.000 0.974 189 Q CA 2.268 57.764 55.803 -0.512 0.000 0.829 189 Q CB -0.140 28.278 28.738 -0.534 0.000 0.894 189 Q HN 0.525 nan 8.270 nan 0.000 0.433 190 S N -1.444 114.205 115.700 -0.085 0.000 2.629 190 S HA 0.308 4.907 4.470 0.214 0.000 0.236 190 S C -0.503 174.091 174.600 -0.010 0.000 1.010 190 S CA -0.528 57.655 58.200 -0.030 0.000 0.981 190 S CB 0.778 63.958 63.200 -0.034 0.000 0.919 190 S HN 0.289 nan 8.310 nan 0.000 0.514 191 D N 0.370 120.766 120.400 -0.007 0.000 2.808 191 D HA 0.360 5.129 4.640 0.214 0.000 0.294 191 D C -3.269 173.037 176.300 0.010 0.000 1.278 191 D CA -1.011 52.992 54.000 0.006 0.000 0.756 191 D CB 1.103 41.902 40.800 -0.002 0.000 1.271 191 D HN -0.101 nan 8.370 nan 0.000 0.425 192 P HA 0.294 nan 4.420 nan 0.000 0.268 192 P C -0.868 176.438 177.300 0.009 0.000 1.208 192 P CA -0.113 62.993 63.100 0.011 0.000 0.777 192 P CB 0.352 32.056 31.700 0.007 0.000 0.875 193 A N 4.929 127.759 122.820 0.017 0.000 2.483 193 A HA 0.207 4.655 4.320 0.214 0.000 0.238 193 A C -1.178 176.426 177.584 0.033 0.000 1.070 193 A CA -0.682 51.378 52.037 0.038 0.000 0.770 193 A CB -1.076 17.974 19.000 0.082 0.000 1.008 193 A HN 0.444 nan 8.150 nan 0.000 0.497 194 P HA -0.176 nan 4.420 nan 0.000 0.216 194 P C 1.040 178.326 177.300 -0.024 0.000 1.157 194 P CA 1.321 64.414 63.100 -0.011 0.000 0.880 194 P CB 0.044 31.724 31.700 -0.033 0.000 0.791 195 L N -2.535 118.671 121.223 -0.028 0.000 2.558 195 L HA 0.006 4.475 4.340 0.214 0.000 0.225 195 L C 1.451 178.353 176.870 0.054 0.000 1.128 195 L CA 0.214 55.006 54.840 -0.081 0.000 0.868 195 L CB -0.514 41.304 42.059 -0.402 0.000 1.006 195 L HN 0.071 nan 8.230 nan 0.000 0.454 196 Q N -0.070 119.782 119.800 0.086 0.000 1.932 196 Q HA -0.392 4.076 4.340 0.214 0.000 0.407 196 Q C 0.525 176.606 176.000 0.135 0.000 0.787 196 Q CA 2.197 58.023 55.803 0.039 0.000 0.852 196 Q CB -0.846 27.900 28.738 0.015 0.000 3.472 196 Q HN 0.555 nan 8.270 nan 0.000 0.793 197 H N 0.810 119.938 119.070 0.097 0.000 2.503 197 H HA 0.163 4.847 4.556 0.213 0.000 0.296 197 H C -0.021 175.361 175.328 0.089 0.000 1.097 197 H CA -0.283 55.810 56.048 0.075 0.000 1.055 197 H CB 0.325 30.096 29.762 0.016 0.000 1.580 197 H HN 0.187 nan 8.280 nan 0.000 0.546 198 Q N 1.501 121.429 119.800 0.214 0.000 2.815 198 Q HA 0.013 4.481 4.340 0.214 0.000 0.235 198 Q C 0.836 176.941 176.000 0.175 0.000 1.354 198 Q CA -0.318 55.560 55.803 0.124 0.000 0.953 198 Q CB 0.449 29.206 28.738 0.030 0.000 1.613 198 Q HN 0.507 nan 8.270 nan 0.000 0.572 199 M N 0.954 120.661 119.600 0.179 0.000 2.213 199 M HA -0.162 4.447 4.480 0.214 0.000 0.263 199 M C 1.506 177.897 176.300 0.152 0.000 1.062 199 M CA 1.302 56.721 55.300 0.198 0.000 1.105 199 M CB -0.896 31.744 32.600 0.066 0.000 1.385 199 M HN 0.511 nan 8.290 nan 0.000 0.417 200 D N 0.758 121.207 120.400 0.082 0.000 2.149 200 D HA -0.179 4.590 4.640 0.214 0.000 0.198 200 D C 1.953 178.277 176.300 0.041 0.000 0.990 200 D CA 1.344 55.375 54.000 0.052 0.000 0.839 200 D CB -0.796 40.021 40.800 0.028 0.000 0.948 200 D HN 0.434 nan 8.370 nan 0.000 0.460 201 I N -0.695 119.876 120.570 0.001 0.000 2.353 201 I HA -0.213 4.085 4.170 0.214 0.000 0.248 201 I C 2.281 178.351 176.117 -0.077 0.000 1.119 201 I CA 0.694 61.948 61.300 -0.076 0.000 1.417 201 I CB -0.415 37.484 38.000 -0.168 0.000 1.078 201 I HN -0.115 nan 8.210 nan 0.000 0.421 202 Y N 0.944 121.263 120.300 0.032 0.000 2.165 202 Y HA -0.336 4.337 4.550 0.205 0.000 0.286 202 Y C 2.872 178.812 175.900 0.067 0.000 1.155 202 Y CA 1.838 59.973 58.100 0.058 0.000 1.164 202 Y CB -0.355 38.133 38.460 0.046 0.000 0.978 202 Y HN 0.212 nan 8.280 nan 0.000 0.513 203 Q N 0.519 120.438 119.800 0.197 0.000 2.084 203 Q HA -0.202 4.266 4.340 0.214 0.000 0.202 203 Q C 2.043 178.115 176.000 0.121 0.000 0.978 203 Q CA 1.424 57.305 55.803 0.129 0.000 0.844 203 Q CB 0.064 28.848 28.738 0.076 0.000 0.898 203 Q HN 0.215 nan 8.270 nan 0.000 0.426 204 K N 0.440 120.895 120.400 0.091 0.000 2.057 204 K HA -0.127 4.321 4.320 0.214 0.000 0.207 204 K C 2.142 178.815 176.600 0.122 0.000 1.049 204 K CA 1.317 57.651 56.287 0.079 0.000 0.931 204 K CB -0.216 32.304 32.500 0.033 0.000 0.714 204 K HN 0.301 nan 8.250 nan 0.000 0.440 205 R N 0.178 120.750 120.500 0.120 0.000 2.073 205 R HA -0.090 4.379 4.340 0.214 0.000 0.234 205 R C 2.631 179.181 176.300 0.417 0.000 1.134 205 R CA 1.570 57.772 56.100 0.171 0.000 0.952 205 R CB -0.596 29.693 30.300 -0.018 0.000 0.850 205 R HN 0.179 nan 8.270 nan 0.000 0.433 206 C N 0.659 120.174 119.300 0.358 0.000 2.429 206 C HA -0.070 4.518 4.460 0.214 0.000 0.277 206 C C 2.347 177.550 174.990 0.354 0.000 1.262 206 C CA 0.718 59.911 59.018 0.293 0.000 1.733 206 C CB -0.701 27.123 27.740 0.139 0.000 2.010 206 C HN 0.520 nan 8.230 nan 0.000 0.483 207 E N 0.802 121.164 120.200 0.270 0.000 2.107 207 E HA -0.081 4.398 4.350 0.214 0.000 0.191 207 E C 2.344 179.085 176.600 0.234 0.000 0.982 207 E CA 1.047 57.589 56.400 0.238 0.000 0.809 207 E CB -0.227 29.561 29.700 0.146 0.000 0.756 207 E HN 0.649 nan 8.360 nan 0.000 0.459 208 A N 0.482 123.442 122.820 0.234 0.000 2.024 208 A HA -0.141 4.307 4.320 0.214 0.000 0.220 208 A C 1.540 179.175 177.584 0.086 0.000 1.164 208 A CA 1.032 53.154 52.037 0.140 0.000 0.643 208 A CB -0.501 18.571 19.000 0.120 0.000 0.806 208 A HN 0.205 nan 8.150 nan 0.000 0.451 209 F N -0.831 119.261 119.950 0.237 0.000 2.692 209 F HA 0.354 5.049 4.527 0.279 0.000 0.303 209 F C 1.706 177.742 175.800 0.393 0.000 1.114 209 F CA 0.763 58.948 58.000 0.307 0.000 1.361 209 F CB 0.372 39.609 39.000 0.396 0.000 1.063 209 F HN 0.366 nan 8.300 nan 0.000 0.550 210 G N -1.141 107.903 108.800 0.407 0.000 2.141 210 G HA2 -0.277 3.812 3.960 0.214 0.000 0.231 210 G HA3 -0.277 3.812 3.960 0.214 0.000 0.231 210 G C -0.288 174.810 174.900 0.330 0.000 0.984 210 G CA -0.627 44.652 45.100 0.298 0.000 0.660 210 G HN 0.189 nan 8.290 nan 0.000 0.525 211 W N 0.127 121.524 121.300 0.163 0.000 2.512 211 W HA 0.686 5.484 4.660 0.230 0.000 0.335 211 W C 0.576 177.186 176.519 0.151 0.000 1.088 211 W CA -1.192 56.242 57.345 0.149 0.000 1.236 211 W CB 0.627 30.167 29.460 0.133 0.000 1.307 211 W HN 0.261 nan 8.180 nan 0.000 0.567 212 H N 1.734 120.951 119.070 0.245 0.000 2.819 212 H HA 0.489 5.173 4.556 0.214 0.000 0.303 212 H C -0.612 174.851 175.328 0.225 0.000 1.058 212 H CA 0.045 56.201 56.048 0.179 0.000 1.471 212 H CB 0.401 30.223 29.762 0.101 0.000 1.480 212 H HN 0.409 nan 8.280 nan 0.000 0.517 213 A N 6.708 129.385 122.820 -0.238 0.000 2.319 213 A HA 0.532 4.981 4.320 0.214 0.000 0.310 213 A C -0.857 176.612 177.584 -0.191 0.000 1.152 213 A CA -0.737 51.257 52.037 -0.071 0.000 0.783 213 A CB 0.419 19.443 19.000 0.041 0.000 1.184 213 A HN 0.739 nan 8.150 nan 0.000 0.474 214 I N 3.297 123.813 120.570 -0.089 0.000 2.436 214 I HA 0.347 4.645 4.170 0.214 0.000 0.289 214 I C -0.578 175.512 176.117 -0.045 0.000 1.010 214 I CA -0.422 60.832 61.300 -0.077 0.000 1.098 214 I CB 1.850 39.834 38.000 -0.027 0.000 1.266 214 I HN 0.527 nan 8.210 nan 0.000 0.434 215 I N 7.038 127.581 120.570 -0.045 0.000 2.395 215 I HA 0.345 4.643 4.170 0.214 0.000 0.289 215 I C -0.065 176.011 176.117 -0.070 0.000 1.023 215 I CA -0.477 60.793 61.300 -0.049 0.000 1.350 215 I CB 1.279 39.259 38.000 -0.032 0.000 1.409 215 I HN 0.341 nan 8.210 nan 0.000 0.507 216 V N 1.967 121.823 119.914 -0.097 0.000 3.040 216 V HA 0.506 4.754 4.120 0.214 0.000 0.312 216 V C -0.642 175.373 176.094 -0.132 0.000 1.115 216 V CA -0.971 61.261 62.300 -0.113 0.000 0.998 216 V CB 1.982 33.717 31.823 -0.147 0.000 1.042 216 V HN 0.638 nan 8.190 nan 0.000 0.433 217 D N 2.168 122.500 120.400 -0.113 0.000 2.346 217 D HA 0.285 5.054 4.640 0.214 0.000 0.260 217 D C 1.277 177.486 176.300 -0.152 0.000 1.252 217 D CA 0.817 54.747 54.000 -0.117 0.000 0.895 217 D CB 1.238 42.011 40.800 -0.046 0.000 1.097 217 D HN 0.942 nan 8.370 nan 0.000 0.489 218 G N 3.090 111.732 108.800 -0.263 0.000 2.776 218 G HA2 -0.170 3.919 3.960 0.214 0.000 0.209 218 G HA3 -0.170 3.919 3.960 0.214 0.000 0.209 218 G C 0.872 175.582 174.900 -0.317 0.000 1.145 218 G CA 0.253 45.166 45.100 -0.313 0.000 0.791 218 G HN 0.607 nan 8.290 nan 0.000 0.530 219 H N -0.521 118.548 119.070 -0.001 0.000 2.592 219 H HA 0.241 4.926 4.556 0.216 0.000 0.279 219 H C 0.420 175.755 175.328 0.011 0.000 1.089 219 H CA -0.270 55.793 56.048 0.026 0.000 1.150 219 H CB 0.715 30.518 29.762 0.069 0.000 1.575 219 H HN 0.258 nan 8.280 nan 0.000 0.547 220 S N 1.859 117.599 115.700 0.066 0.000 2.404 220 S HA 0.194 4.793 4.470 0.214 0.000 0.309 220 S C 1.703 176.302 174.600 -0.002 0.000 1.076 220 S CA -0.494 57.722 58.200 0.027 0.000 1.095 220 S CB 0.251 63.450 63.200 -0.001 0.000 0.972 220 S HN 0.188 nan 8.310 nan 0.000 0.484 221 V N 3.347 123.269 119.914 0.014 0.000 2.490 221 V HA -0.078 4.171 4.120 0.214 0.000 0.250 221 V C 2.039 178.117 176.094 -0.026 0.000 1.061 221 V CA 2.090 64.392 62.300 0.004 0.000 1.064 221 V CB -1.043 30.790 31.823 0.018 0.000 0.670 221 V HN 0.896 nan 8.190 nan 0.000 0.461 222 E N 0.605 120.790 120.200 -0.025 0.000 2.072 222 E HA -0.210 4.268 4.350 0.214 0.000 0.190 222 E C 2.259 178.838 176.600 -0.036 0.000 0.982 222 E CA 1.353 57.737 56.400 -0.025 0.000 0.803 222 E CB -0.172 29.521 29.700 -0.011 0.000 0.755 222 E HN 0.773 nan 8.360 nan 0.000 0.453 223 E N 0.310 120.478 120.200 -0.054 0.000 2.110 223 E HA -0.181 4.298 4.350 0.214 0.000 0.193 223 E C 2.219 178.720 176.600 -0.166 0.000 0.988 223 E CA 0.867 57.214 56.400 -0.088 0.000 0.804 223 E CB 0.012 29.660 29.700 -0.087 0.000 0.745 223 E HN 0.336 nan 8.360 nan 0.000 0.458 224 L N 0.182 121.286 121.223 -0.199 0.000 2.027 224 L HA -0.209 4.259 4.340 0.214 0.000 0.206 224 L C 2.658 179.304 176.870 -0.374 0.000 1.074 224 L CA 0.726 55.317 54.840 -0.415 0.000 0.745 224 L CB -0.414 41.475 42.059 -0.283 0.000 0.898 224 L HN 0.290 nan 8.230 nan 0.000 0.433 225 C N 0.016 119.270 119.300 -0.077 0.000 2.398 225 C HA -0.255 4.334 4.460 0.214 0.000 0.276 225 C C 2.945 178.008 174.990 0.122 0.000 1.222 225 C CA 1.497 60.588 59.018 0.121 0.000 1.746 225 C CB -0.725 27.031 27.740 0.027 0.000 2.039 225 C HN 0.470 nan 8.230 nan 0.000 0.470 226 K N 0.875 121.267 120.400 -0.014 0.000 2.025 226 K HA -0.072 4.376 4.320 0.214 0.000 0.207 226 K C 2.154 178.628 176.600 -0.211 0.000 1.049 226 K CA 1.503 57.694 56.287 -0.160 0.000 0.933 226 K CB -0.362 32.095 32.500 -0.071 0.000 0.714 226 K HN 0.363 nan 8.250 nan 0.000 0.438 227 A N 0.669 123.376 122.820 -0.187 0.000 1.883 227 A HA -0.145 4.303 4.320 0.214 0.000 0.217 227 A C 1.865 179.435 177.584 -0.024 0.000 1.186 227 A CA 1.500 53.441 52.037 -0.160 0.000 0.624 227 A CB -0.850 17.982 19.000 -0.280 0.000 0.822 227 A HN 0.395 nan 8.150 nan 0.000 0.444 228 F N 0.291 120.263 119.950 0.036 0.000 2.502 228 F HA 0.082 4.736 4.527 0.212 0.000 0.298 228 F C 2.479 178.310 175.800 0.051 0.000 1.111 228 F CA 0.164 58.219 58.000 0.091 0.000 1.445 228 F CB -1.137 37.928 39.000 0.109 0.000 1.081 228 F HN 0.260 nan 8.300 nan 0.000 0.558 229 G N -0.400 108.431 108.800 0.051 0.000 2.464 229 G HA2 -0.087 4.002 3.960 0.214 0.000 0.217 229 G HA3 -0.087 4.002 3.960 0.214 0.000 0.217 229 G C 0.535 175.317 174.900 -0.196 0.000 1.138 229 G CA -0.126 44.834 45.100 -0.232 0.000 0.793 229 G HN 0.432 nan 8.290 nan 0.000 0.539 230 Q N 0.530 120.246 119.800 -0.140 0.000 2.331 230 Q HA 0.722 5.190 4.340 0.214 0.000 0.257 230 Q C -0.233 175.745 176.000 -0.036 0.000 0.957 230 Q CA -0.818 54.933 55.803 -0.086 0.000 0.923 230 Q CB 1.840 30.523 28.738 -0.092 0.000 1.212 230 Q HN 0.056 nan 8.270 nan 0.000 0.443 231 A N 3.451 126.240 122.820 -0.052 0.000 2.386 231 A HA 0.410 4.859 4.320 0.214 0.000 0.246 231 A C -0.196 177.287 177.584 -0.167 0.000 1.089 231 A CA -0.152 51.829 52.037 -0.094 0.000 0.790 231 A CB 0.472 19.402 19.000 -0.116 0.000 1.042 231 A HN 0.715 nan 8.150 nan 0.000 0.497 232 K N -0.809 119.464 120.400 -0.213 0.000 2.399 232 K HA 0.391 4.840 4.320 0.214 0.000 0.260 232 K C -0.078 176.323 176.600 -0.332 0.000 1.049 232 K CA -0.664 55.467 56.287 -0.261 0.000 0.890 232 K CB 0.817 33.188 32.500 -0.214 0.000 1.430 232 K HN 0.732 nan 8.250 nan 0.000 0.459 233 H N 0.577 119.571 119.070 -0.125 0.000 2.517 233 H HA 0.240 4.924 4.556 0.213 0.000 0.282 233 H C -0.283 174.978 175.328 -0.111 0.000 1.023 233 H CA 0.246 56.231 56.048 -0.104 0.000 1.169 233 H CB 1.055 30.768 29.762 -0.081 0.000 1.454 233 H HN 0.293 nan 8.280 nan 0.000 0.556 234 Q N 0.712 120.476 119.800 -0.061 0.000 2.451 234 Q HA 0.308 4.777 4.340 0.214 0.000 0.281 234 Q C -2.581 173.278 176.000 -0.236 0.000 1.099 234 Q CA -2.143 53.590 55.803 -0.117 0.000 0.806 234 Q CB 2.892 31.605 28.738 -0.043 0.000 1.419 234 Q HN 0.064 nan 8.270 nan 0.000 0.427 235 P HA -0.063 nan 4.420 nan 0.000 0.265 235 P C -0.881 176.156 177.300 -0.438 0.000 1.187 235 P CA 0.220 62.851 63.100 -0.782 0.000 0.766 235 P CB 0.570 31.201 31.700 -1.783 0.000 0.820 236 T N 1.730 116.250 114.554 -0.057 0.000 2.807 236 T HA 0.566 5.044 4.350 0.214 0.000 0.279 236 T C -0.230 174.819 174.700 0.582 0.000 0.993 236 T CA -0.336 61.955 62.100 0.319 0.000 0.970 236 T CB 1.321 70.332 68.868 0.239 0.000 0.950 236 T HN 0.431 nan 8.240 nan 0.000 0.441 237 A N 4.033 127.184 122.820 0.551 0.000 2.273 237 A HA 0.661 5.110 4.320 0.214 0.000 0.315 237 A C -0.291 177.405 177.584 0.187 0.000 1.256 237 A CA -0.691 51.539 52.037 0.322 0.000 0.851 237 A CB 0.141 19.218 19.000 0.127 0.000 1.172 237 A HN 0.701 nan 8.150 nan 0.000 0.508 238 I N 4.338 125.018 120.570 0.184 0.000 2.291 238 I HA 0.205 4.504 4.170 0.214 0.000 0.290 238 I C -0.112 176.023 176.117 0.031 0.000 1.050 238 I CA -0.353 61.014 61.300 0.112 0.000 1.245 238 I CB 0.401 38.509 38.000 0.181 0.000 1.405 238 I HN 0.490 nan 8.210 nan 0.000 0.478 239 I N 5.991 126.548 120.570 -0.021 0.000 2.282 239 I HA 0.325 4.623 4.170 0.214 0.000 0.290 239 I C 0.594 176.643 176.117 -0.113 0.000 1.090 239 I CA -0.374 60.880 61.300 -0.076 0.000 1.231 239 I CB 0.765 38.738 38.000 -0.045 0.000 1.434 239 I HN 0.567 nan 8.210 nan 0.000 0.487 240 A N 6.909 129.646 122.820 -0.138 0.000 2.260 240 A HA 0.328 4.777 4.320 0.214 0.000 0.312 240 A C 0.058 177.508 177.584 -0.223 0.000 1.321 240 A CA -0.632 51.304 52.037 -0.168 0.000 0.928 240 A CB 0.432 19.348 19.000 -0.140 0.000 1.158 240 A HN 0.707 nan 8.150 nan 0.000 0.542 241 K N 2.746 122.988 120.400 -0.263 0.000 2.349 241 K HA 0.394 4.842 4.320 0.214 0.000 0.288 241 K C -0.058 176.256 176.600 -0.476 0.000 1.058 241 K CA 0.384 56.447 56.287 -0.374 0.000 0.953 241 K CB 0.287 32.528 32.500 -0.433 0.000 0.997 241 K HN 0.825 nan 8.250 nan 0.000 0.477 242 T N 0.100 114.383 114.554 -0.453 0.000 2.812 242 T HA 0.549 5.028 4.350 0.214 0.000 0.294 242 T C -0.828 173.675 174.700 -0.329 0.000 1.159 242 T CA -0.866 60.951 62.100 -0.472 0.000 1.008 242 T CB 0.661 69.332 68.868 -0.328 0.000 1.289 242 T HN 0.240 nan 8.240 nan 0.000 0.514 243 F N 0.537 120.766 119.950 0.465 0.000 2.520 243 F HA 0.620 5.278 4.527 0.218 0.000 0.322 243 F C 0.482 176.413 175.800 0.218 0.000 1.103 243 F CA -1.109 57.073 58.000 0.302 0.000 0.926 243 F CB 2.177 41.315 39.000 0.229 0.000 1.154 243 F HN 0.607 nan 8.300 nan 0.000 0.453 244 K N 1.114 121.703 120.400 0.315 0.000 2.382 244 K HA 0.414 4.863 4.320 0.214 0.000 0.275 244 K C 0.999 177.700 176.600 0.168 0.000 1.009 244 K CA 0.921 57.338 56.287 0.216 0.000 0.970 244 K CB 0.442 33.058 32.500 0.194 0.000 0.934 244 K HN 0.918 nan 8.250 nan 0.000 0.479 245 G N 2.641 111.505 108.800 0.108 0.000 2.179 245 G HA2 -0.322 3.767 3.960 0.214 0.000 0.257 245 G HA3 -0.322 3.767 3.960 0.214 0.000 0.257 245 G C -0.067 174.824 174.900 -0.016 0.000 1.010 245 G CA 0.560 45.662 45.100 0.003 0.000 0.736 245 G HN 0.658 nan 8.290 nan 0.000 0.513 246 R N 0.186 120.712 120.500 0.044 0.000 2.486 246 R HA 0.399 4.867 4.340 0.214 0.000 0.303 246 R C 1.695 177.927 176.300 -0.114 0.000 0.958 246 R CA 1.769 57.834 56.100 -0.058 0.000 1.077 246 R CB -0.312 29.855 30.300 -0.223 0.000 0.921 246 R HN 1.662 nan 8.270 nan 0.000 0.406 247 G N 3.812 112.532 108.800 -0.132 0.000 2.213 247 G HA2 -0.247 3.842 3.960 0.214 0.000 0.236 247 G HA3 -0.247 3.842 3.960 0.214 0.000 0.236 247 G C 0.149 174.985 174.900 -0.106 0.000 0.991 247 G CA 0.086 45.117 45.100 -0.115 0.000 0.629 247 G HN 0.562 nan 8.290 nan 0.000 0.517 248 I N 3.609 124.103 120.570 -0.126 0.000 2.282 248 I HA 0.287 4.586 4.170 0.214 0.000 0.290 248 I C 1.069 177.082 176.117 -0.172 0.000 1.090 248 I CA -0.134 61.069 61.300 -0.160 0.000 1.231 248 I CB 0.682 38.547 38.000 -0.225 0.000 1.434 248 I HN 0.235 nan 8.210 nan 0.000 0.487 249 T N 1.926 116.399 114.554 -0.134 0.000 2.908 249 T HA 0.279 4.758 4.350 0.214 0.000 0.301 249 T C 1.350 175.974 174.700 -0.128 0.000 1.019 249 T CA 0.236 62.266 62.100 -0.117 0.000 1.152 249 T CB 1.226 70.044 68.868 -0.083 0.000 0.966 249 T HN 1.025 nan 8.240 nan 0.000 0.540 250 G N 1.583 110.315 108.800 -0.113 0.000 2.253 250 G HA2 -0.301 3.787 3.960 0.214 0.000 0.251 250 G HA3 -0.301 3.787 3.960 0.214 0.000 0.251 250 G C 0.639 175.452 174.900 -0.145 0.000 0.998 250 G CA 0.239 45.283 45.100 -0.093 0.000 0.621 250 G HN 0.876 nan 8.290 nan 0.000 0.524 251 V N 0.695 120.448 119.914 -0.268 0.000 3.307 251 V HA 0.282 4.531 4.120 0.214 0.000 0.244 251 V C 1.173 177.117 176.094 -0.249 0.000 1.196 251 V CA 0.938 62.957 62.300 -0.468 0.000 1.132 251 V CB 0.581 31.867 31.823 -0.895 0.000 0.875 251 V HN 0.531 nan 8.190 nan 0.000 0.468 252 E N 1.431 121.528 120.200 -0.173 0.000 2.765 252 E HA -0.200 4.279 4.350 0.214 0.000 0.256 252 E C 0.573 177.169 176.600 -0.007 0.000 0.935 252 E CA 0.830 57.189 56.400 -0.069 0.000 0.954 252 E CB -0.061 29.575 29.700 -0.106 0.000 0.908 252 E HN 0.427 nan 8.360 nan 0.000 0.500 253 D N 2.114 122.584 120.400 0.117 0.000 3.076 253 D HA -0.157 4.611 4.640 0.214 0.000 0.218 253 D C -1.118 175.262 176.300 0.134 0.000 1.156 253 D CA 0.980 55.092 54.000 0.186 0.000 0.921 253 D CB -0.269 40.626 40.800 0.158 0.000 1.113 253 D HN 0.321 nan 8.370 nan 0.000 0.418 254 K N 1.037 121.511 120.400 0.123 0.000 2.138 254 K HA 0.418 4.867 4.320 0.214 0.000 0.263 254 K C 0.736 177.476 176.600 0.233 0.000 0.965 254 K CA -0.471 55.919 56.287 0.172 0.000 0.868 254 K CB 1.004 33.629 32.500 0.208 0.000 1.083 254 K HN 0.251 nan 8.250 nan 0.000 0.443 255 E N 0.276 120.592 120.200 0.194 0.000 2.397 255 E HA 0.073 4.551 4.350 0.214 0.000 0.254 255 E C -0.149 176.575 176.600 0.206 0.000 1.231 255 E CA -0.088 56.417 56.400 0.175 0.000 0.954 255 E CB 0.303 30.065 29.700 0.104 0.000 1.024 255 E HN 0.572 nan 8.360 nan 0.000 0.481 256 S N -1.213 114.553 115.700 0.110 0.000 3.171 256 S HA -0.175 4.424 4.470 0.214 0.000 0.279 256 S C -0.040 174.447 174.600 -0.189 0.000 1.294 256 S CA 1.109 59.281 58.200 -0.046 0.000 1.077 256 S CB -1.396 61.729 63.200 -0.127 0.000 1.298 256 S HN 0.683 nan 8.310 nan 0.000 0.666 257 W N 0.218 121.556 121.300 0.064 0.000 2.702 257 W HA 0.367 5.154 4.660 0.212 0.000 0.369 257 W C 0.727 177.277 176.519 0.052 0.000 0.987 257 W CA -0.540 56.833 57.345 0.046 0.000 1.702 257 W CB 0.302 29.788 29.460 0.043 0.000 1.138 257 W HN 0.461 nan 8.180 nan 0.000 0.552 258 H N 0.095 119.275 119.070 0.183 0.000 2.803 258 H HA 0.388 5.074 4.556 0.216 0.000 0.330 258 H C 1.384 176.742 175.328 0.050 0.000 1.057 258 H CA 1.417 57.560 56.048 0.158 0.000 1.458 258 H CB 0.813 30.648 29.762 0.121 0.000 1.470 258 H HN 0.233 nan 8.280 nan 0.000 0.560 259 G N 4.299 112.767 108.800 -0.553 0.000 2.225 259 G HA2 -0.246 3.842 3.960 0.214 0.000 0.267 259 G HA3 -0.246 3.842 3.960 0.214 0.000 0.267 259 G C -0.445 174.234 174.900 -0.367 0.000 1.024 259 G CA 0.310 44.930 45.100 -0.801 0.000 0.784 259 G HN 0.579 nan 8.290 nan 0.000 0.507 260 K N 0.833 121.155 120.400 -0.131 0.000 2.394 260 K HA 0.435 4.883 4.320 0.214 0.000 0.260 260 K C -2.408 174.260 176.600 0.113 0.000 0.967 260 K CA -1.969 54.292 56.287 -0.044 0.000 0.855 260 K CB 2.891 35.308 32.500 -0.138 0.000 1.101 260 K HN 0.176 nan 8.250 nan 0.000 0.433 261 P HA 0.157 nan 4.420 nan 0.000 0.274 261 P C -0.340 177.092 177.300 0.220 0.000 1.231 261 P CA -0.737 62.429 63.100 0.110 0.000 0.790 261 P CB 0.628 32.353 31.700 0.042 0.000 0.951 262 L N 4.235 125.574 121.223 0.193 0.000 2.455 262 L HA 0.221 4.689 4.340 0.214 0.000 0.272 262 L C -1.601 175.340 176.870 0.119 0.000 1.174 262 L CA -1.106 53.846 54.840 0.187 0.000 0.869 262 L CB -1.041 41.059 42.059 0.069 0.000 1.130 262 L HN 0.335 nan 8.230 nan 0.000 0.474 263 P HA 0.009 nan 4.420 nan 0.000 0.268 263 P C 0.312 177.642 177.300 0.050 0.000 1.208 263 P CA -0.227 62.916 63.100 0.072 0.000 0.777 263 P CB 0.630 32.373 31.700 0.072 0.000 0.875 264 K N 1.905 122.324 120.400 0.032 0.000 2.077 264 K HA -0.236 4.212 4.320 0.214 0.000 0.213 264 K C 1.822 178.432 176.600 0.016 0.000 1.051 264 K CA 2.142 58.441 56.287 0.019 0.000 0.929 264 K CB -0.552 31.956 32.500 0.012 0.000 0.715 264 K HN 0.622 nan 8.250 nan 0.000 0.451 265 N N 1.271 119.983 118.700 0.020 0.000 2.142 265 N HA -0.216 4.653 4.740 0.214 0.000 0.186 265 N C 1.850 177.369 175.510 0.015 0.000 1.023 265 N CA 1.453 54.512 53.050 0.015 0.000 0.852 265 N CB -0.361 38.137 38.487 0.017 0.000 0.998 265 N HN 0.261 nan 8.380 nan 0.000 0.424 266 M N 0.592 120.209 119.600 0.028 0.000 2.156 266 M HA 0.049 4.657 4.480 0.214 0.000 0.264 266 M C 2.268 178.570 176.300 0.003 0.000 1.067 266 M CA 1.297 56.611 55.300 0.022 0.000 1.131 266 M CB -0.131 32.502 32.600 0.055 0.000 1.368 266 M HN 0.253 nan 8.290 nan 0.000 0.416 267 A N 0.804 123.630 122.820 0.010 0.000 1.873 267 A HA -0.261 4.187 4.320 0.214 0.000 0.218 267 A C 1.824 179.401 177.584 -0.012 0.000 1.193 267 A CA 2.327 54.363 52.037 -0.003 0.000 0.629 267 A CB -1.050 17.954 19.000 0.006 0.000 0.826 267 A HN 0.699 nan 8.150 nan 0.000 0.447 268 E N -1.150 119.044 120.200 -0.010 0.000 2.085 268 E HA -0.247 4.232 4.350 0.214 0.000 0.194 268 E C 2.332 178.922 176.600 -0.016 0.000 0.994 268 E CA 1.249 57.638 56.400 -0.017 0.000 0.801 268 E CB -0.165 29.526 29.700 -0.015 0.000 0.743 268 E HN 0.642 nan 8.360 nan 0.000 0.453 269 Q N 0.620 120.413 119.800 -0.011 0.000 2.079 269 Q HA -0.146 4.323 4.340 0.214 0.000 0.200 269 Q C 2.162 178.154 176.000 -0.014 0.000 0.974 269 Q CA 0.983 56.780 55.803 -0.010 0.000 0.840 269 Q CB 0.078 28.810 28.738 -0.009 0.000 0.898 269 Q HN 0.278 nan 8.270 nan 0.000 0.430 270 I N 0.757 121.313 120.570 -0.023 0.000 2.252 270 I HA -0.235 4.063 4.170 0.214 0.000 0.245 270 I C 2.472 178.579 176.117 -0.016 0.000 1.102 270 I CA 0.812 62.092 61.300 -0.033 0.000 1.385 270 I CB -0.944 37.023 38.000 -0.056 0.000 1.064 270 I HN 0.181 nan 8.210 nan 0.000 0.414 271 I N 0.467 121.030 120.570 -0.013 0.000 2.163 271 I HA -0.363 3.936 4.170 0.214 0.000 0.243 271 I C 2.720 178.857 176.117 0.033 0.000 1.085 271 I CA 1.408 62.708 61.300 -0.000 0.000 1.347 271 I CB -0.369 37.615 38.000 -0.026 0.000 1.044 271 I HN 0.329 nan 8.210 nan 0.000 0.408 272 Q N 0.855 120.666 119.800 0.018 0.000 2.096 272 Q HA -0.271 4.198 4.340 0.214 0.000 0.204 272 Q C 2.043 178.088 176.000 0.074 0.000 0.982 272 Q CA 1.795 57.629 55.803 0.052 0.000 0.850 272 Q CB 0.004 28.755 28.738 0.022 0.000 0.901 272 Q HN 0.528 nan 8.270 nan 0.000 0.422 273 E N -0.040 120.179 120.200 0.032 0.000 2.106 273 E HA -0.162 4.317 4.350 0.214 0.000 0.192 273 E C 2.030 178.639 176.600 0.015 0.000 0.984 273 E CA 1.163 57.571 56.400 0.013 0.000 0.806 273 E CB -0.033 29.660 29.700 -0.013 0.000 0.750 273 E HN 0.477 nan 8.360 nan 0.000 0.458 274 I N 0.037 120.623 120.570 0.027 0.000 2.233 274 I HA -0.257 4.042 4.170 0.214 0.000 0.243 274 I C 2.364 178.519 176.117 0.062 0.000 1.093 274 I CA 0.902 62.218 61.300 0.027 0.000 1.380 274 I CB -0.296 37.716 38.000 0.020 0.000 1.067 274 I HN 0.099 nan 8.210 nan 0.000 0.413 275 Y N 1.995 122.275 120.300 -0.034 0.000 2.256 275 Y HA -0.306 4.372 4.550 0.214 0.000 0.288 275 Y C 2.897 178.780 175.900 -0.029 0.000 1.155 275 Y CA 1.525 59.607 58.100 -0.030 0.000 1.203 275 Y CB -0.331 38.113 38.460 -0.027 0.000 0.980 275 Y HN 0.261 nan 8.280 nan 0.000 0.530 276 S N -0.918 114.786 115.700 0.007 0.000 2.469 276 S HA -0.176 4.423 4.470 0.214 0.000 0.238 276 S C 1.563 176.102 174.600 -0.102 0.000 0.998 276 S CA 1.068 59.232 58.200 -0.059 0.000 0.957 276 S CB -0.298 62.899 63.200 -0.005 0.000 0.764 276 S HN 0.511 nan 8.310 nan 0.000 0.514 277 Q N 0.490 120.234 119.800 -0.093 0.000 2.424 277 Q HA 0.357 4.826 4.340 0.214 0.000 0.204 277 Q C 0.380 176.309 176.000 -0.119 0.000 0.933 277 Q CA 0.200 55.950 55.803 -0.088 0.000 0.929 277 Q CB -0.098 28.604 28.738 -0.061 0.000 1.037 277 Q HN 0.640 nan 8.270 nan 0.000 0.511 278 I N 1.625 122.080 120.570 -0.191 0.000 2.352 278 I HA 0.019 4.317 4.170 0.214 0.000 0.290 278 I C 1.386 177.375 176.117 -0.212 0.000 1.036 278 I CA 0.012 61.188 61.300 -0.206 0.000 1.336 278 I CB 1.040 38.871 38.000 -0.281 0.000 1.407 278 I HN 0.019 nan 8.210 nan 0.000 0.497 279 Q N 2.971 122.686 119.800 -0.142 0.000 2.212 279 Q HA 0.018 4.487 4.340 0.214 0.000 0.199 279 Q C 0.559 176.491 176.000 -0.113 0.000 0.950 279 Q CA 0.656 56.389 55.803 -0.118 0.000 0.863 279 Q CB 0.474 29.163 28.738 -0.081 0.000 0.944 279 Q HN 0.704 nan 8.270 nan 0.000 0.465 280 S N -1.253 114.382 115.700 -0.109 0.000 2.556 280 S HA 0.294 4.893 4.470 0.214 0.000 0.271 280 S C -0.374 174.176 174.600 -0.083 0.000 1.135 280 S CA -0.742 57.406 58.200 -0.087 0.000 0.858 280 S CB 1.590 64.753 63.200 -0.061 0.000 1.114 280 S HN 0.013 nan 8.310 nan 0.000 0.468 281 K N 1.001 121.366 120.400 -0.057 0.000 2.366 281 K HA 0.164 4.612 4.320 0.214 0.000 0.198 281 K C 0.153 176.730 176.600 -0.039 0.000 1.044 281 K CA 0.436 56.705 56.287 -0.029 0.000 0.973 281 K CB 0.085 32.587 32.500 0.003 0.000 0.767 281 K HN 0.342 nan 8.250 nan 0.000 0.475 282 K N 2.290 122.662 120.400 -0.046 0.000 2.368 282 K HA 0.078 4.526 4.320 0.214 0.000 0.282 282 K C -0.239 176.315 176.600 -0.077 0.000 1.035 282 K CA 0.358 56.616 56.287 -0.048 0.000 0.973 282 K CB 0.886 33.364 32.500 -0.037 0.000 0.957 282 K HN 0.032 nan 8.250 nan 0.000 0.474 283 K N 2.766 123.112 120.400 -0.090 0.000 2.118 283 K HA 0.327 4.776 4.320 0.214 0.000 0.267 283 K C 0.433 176.948 176.600 -0.141 0.000 0.991 283 K CA -0.589 55.601 56.287 -0.161 0.000 0.916 283 K CB 0.883 33.282 32.500 -0.167 0.000 1.041 283 K HN 0.397 nan 8.250 nan 0.000 0.455 284 I N 3.199 123.643 120.570 -0.211 0.000 2.634 284 I HA 0.039 4.338 4.170 0.214 0.000 0.284 284 I C 0.218 176.345 176.117 0.016 0.000 1.124 284 I CA -0.269 60.985 61.300 -0.077 0.000 1.417 284 I CB 0.299 38.297 38.000 -0.003 0.000 1.396 284 I HN 0.258 nan 8.210 nan 0.000 0.571 285 L N 5.468 126.741 121.223 0.082 0.000 2.334 285 L HA 0.512 4.980 4.340 0.214 0.000 0.277 285 L C 0.660 177.611 176.870 0.136 0.000 1.075 285 L CA -0.675 54.231 54.840 0.111 0.000 0.804 285 L CB 1.066 43.150 42.059 0.043 0.000 1.174 285 L HN 0.692 nan 8.230 nan 0.000 0.438 286 A N 2.046 124.906 122.820 0.068 0.000 2.448 286 A HA 0.422 4.870 4.320 0.214 0.000 0.239 286 A C 0.092 177.516 177.584 -0.266 0.000 1.080 286 A CA 0.029 51.917 52.037 -0.248 0.000 0.779 286 A CB 0.087 18.695 19.000 -0.654 0.000 1.026 286 A HN 0.704 nan 8.150 nan 0.000 0.499 287 T N 3.889 118.233 114.554 -0.350 0.000 2.797 287 T HA 0.591 5.069 4.350 0.214 0.000 0.279 287 T C -2.614 171.922 174.700 -0.273 0.000 0.991 287 T CA -0.886 61.068 62.100 -0.245 0.000 0.979 287 T CB 1.525 70.265 68.868 -0.213 0.000 0.943 287 T HN 0.592 nan 8.240 nan 0.000 0.444 288 P HA 0.377 nan 4.420 nan 0.000 0.276 288 P C -2.757 174.502 177.300 -0.068 0.000 1.252 288 P CA -1.773 61.254 63.100 -0.122 0.000 0.802 288 P CB -0.115 31.544 31.700 -0.067 0.000 1.035 289 P HA 0.220 nan 4.420 nan 0.000 0.282 289 P C -0.585 176.716 177.300 0.001 0.000 1.259 289 P CA -0.623 62.493 63.100 0.028 0.000 0.826 289 P CB 0.641 32.408 31.700 0.112 0.000 1.064 290 Q N 1.057 120.860 119.800 0.005 0.000 2.274 290 Q HA -0.004 4.464 4.340 0.214 0.000 0.280 290 Q C -0.340 175.622 176.000 -0.064 0.000 1.047 290 Q CA 0.485 56.273 55.803 -0.025 0.000 0.907 290 Q CB 0.039 28.777 28.738 -0.000 0.000 1.171 290 Q HN 0.319 nan 8.270 nan 0.000 0.381 291 E N 4.088 124.156 120.200 -0.220 0.000 1.932 291 E HA 0.020 4.498 4.350 0.214 0.000 0.259 291 E C -0.793 175.617 176.600 -0.318 0.000 1.099 291 E CA -0.140 55.862 56.400 -0.663 0.000 0.970 291 E CB 0.301 29.433 29.700 -0.947 0.000 1.143 291 E HN 0.628 nan 8.360 nan 0.000 0.441 292 D N 0.496 120.952 120.400 0.092 0.000 2.503 292 D HA 0.099 4.867 4.640 0.214 0.000 0.218 292 D C 0.379 176.838 176.300 0.266 0.000 1.183 292 D CA -0.476 53.617 54.000 0.155 0.000 0.827 292 D CB 0.234 41.079 40.800 0.074 0.000 1.034 292 D HN 0.211 nan 8.370 nan 0.000 0.510 293 A N 1.754 124.857 122.820 0.471 0.000 2.425 293 A HA 0.529 4.977 4.320 0.214 0.000 0.249 293 A C -2.073 175.628 177.584 0.195 0.000 1.084 293 A CA -0.815 51.375 52.037 0.255 0.000 0.781 293 A CB 0.032 19.086 19.000 0.090 0.000 1.019 293 A HN 0.145 nan 8.150 nan 0.000 0.490 294 P HA 0.283 nan 4.420 nan 0.000 0.278 294 P C -0.113 177.232 177.300 0.075 0.000 1.258 294 P CA -0.351 62.812 63.100 0.106 0.000 0.811 294 P CB 1.075 32.830 31.700 0.091 0.000 1.063 295 S N -0.077 115.664 115.700 0.068 0.000 2.603 295 S HA 0.425 5.023 4.470 0.214 0.000 0.268 295 S C -0.078 174.545 174.600 0.039 0.000 1.317 295 S CA -0.528 57.701 58.200 0.047 0.000 1.012 295 S CB 0.439 63.667 63.200 0.048 0.000 0.926 295 S HN 0.270 nan 8.310 nan 0.000 0.539 296 V N 1.870 121.800 119.914 0.028 0.000 2.577 296 V HA 0.344 4.592 4.120 0.214 0.000 0.303 296 V C -0.478 175.627 176.094 0.018 0.000 1.042 296 V CA -0.820 61.495 62.300 0.024 0.000 0.872 296 V CB 1.691 33.527 31.823 0.022 0.000 0.998 296 V HN 1.065 nan 8.190 nan 0.000 0.423 297 D N 3.149 123.560 120.400 0.018 0.000 2.383 297 D HA 0.241 5.010 4.640 0.214 0.000 0.252 297 D C 1.169 177.477 176.300 0.013 0.000 1.166 297 D CA -0.143 53.867 54.000 0.016 0.000 0.879 297 D CB 0.975 41.784 40.800 0.015 0.000 1.164 297 D HN 0.591 nan 8.370 nan 0.000 0.462 298 I N 1.103 121.681 120.570 0.013 0.000 3.793 298 I HA 0.349 4.647 4.170 0.214 0.000 0.315 298 I C 0.811 176.937 176.117 0.015 0.000 1.275 298 I CA -0.631 60.677 61.300 0.012 0.000 1.214 298 I CB -0.094 37.913 38.000 0.011 0.000 1.018 298 I HN 0.193 nan 8.210 nan 0.000 0.439 299 A N 1.661 124.490 122.820 0.016 0.000 2.346 299 A HA 0.230 4.678 4.320 0.214 0.000 0.252 299 A C 0.365 177.962 177.584 0.021 0.000 1.089 299 A CA -0.306 51.741 52.037 0.017 0.000 0.797 299 A CB 0.036 19.046 19.000 0.016 0.000 1.047 299 A HN 0.402 nan 8.150 nan 0.000 0.494 300 N N -0.453 118.260 118.700 0.023 0.000 2.329 300 N HA 0.084 4.953 4.740 0.214 0.000 0.237 300 N C -0.573 174.953 175.510 0.027 0.000 1.258 300 N CA 0.742 53.809 53.050 0.028 0.000 0.866 300 N CB 0.163 38.667 38.487 0.029 0.000 1.102 300 N HN 0.484 nan 8.380 nan 0.000 0.440 301 I N 2.407 122.997 120.570 0.032 0.000 2.362 301 I HA 0.318 4.616 4.170 0.214 0.000 0.289 301 I C 0.425 176.558 176.117 0.027 0.000 0.994 301 I CA -0.480 60.837 61.300 0.028 0.000 1.158 301 I CB 1.354 39.375 38.000 0.036 0.000 1.315 301 I HN 0.183 nan 8.210 nan 0.000 0.451 302 R N 5.694 126.205 120.500 0.019 0.000 2.637 302 R HA 0.575 5.044 4.340 0.214 0.000 0.291 302 R C -0.508 175.798 176.300 0.011 0.000 0.963 302 R CA -1.031 55.079 56.100 0.017 0.000 0.901 302 R CB 1.914 32.224 30.300 0.016 0.000 1.160 302 R HN 0.468 nan 8.270 nan 0.000 0.457 303 M N 3.911 123.515 119.600 0.006 0.000 2.250 303 M HA 0.035 4.643 4.480 0.214 0.000 0.337 303 M C -1.290 175.010 176.300 0.000 0.000 1.161 303 M CA -1.052 54.247 55.300 -0.001 0.000 1.088 303 M CB 0.298 32.893 32.600 -0.009 0.000 1.639 303 M HN 0.419 nan 8.290 nan 0.000 0.447 304 P HA -0.010 nan 4.420 nan 0.000 0.241 304 P C -0.231 177.057 177.300 -0.019 0.000 1.191 304 P CA 0.593 63.690 63.100 -0.005 0.000 0.771 304 P CB 0.280 31.978 31.700 -0.004 0.000 0.929 305 S N -1.989 113.697 115.700 -0.025 0.000 2.643 305 S HA 0.479 5.078 4.470 0.214 0.000 0.270 305 S C -0.655 173.927 174.600 -0.030 0.000 1.166 305 S CA -1.010 57.170 58.200 -0.032 0.000 0.815 305 S CB 0.724 63.894 63.200 -0.049 0.000 1.139 305 S HN -0.111 nan 8.310 nan 0.000 0.472 306 L N 1.168 122.373 121.223 -0.029 0.000 2.468 306 L HA 0.478 4.946 4.340 0.214 0.000 0.254 306 L C -2.247 174.596 176.870 -0.045 0.000 1.171 306 L CA -2.285 52.543 54.840 -0.019 0.000 0.809 306 L CB 0.416 42.471 42.059 -0.006 0.000 1.155 306 L HN 0.478 nan 8.230 nan 0.000 0.473 307 P HA 0.008 nan 4.420 nan 0.000 0.269 307 P C -0.712 176.492 177.300 -0.160 0.000 1.215 307 P CA -0.102 62.948 63.100 -0.083 0.000 0.780 307 P CB 0.587 32.343 31.700 0.094 0.000 0.898 308 S N 0.198 115.664 115.700 -0.390 0.000 2.484 308 S HA 0.304 4.902 4.470 0.214 0.000 0.242 308 S C -0.447 173.947 174.600 -0.344 0.000 1.158 308 S CA -0.492 57.532 58.200 -0.294 0.000 1.162 308 S CB -0.899 62.151 63.200 -0.250 0.000 0.850 308 S HN 0.190 nan 8.310 nan 0.000 0.477 309 Y N 1.736 122.036 120.300 0.000 0.000 2.320 309 Y HA 0.557 5.235 4.550 0.214 0.000 0.324 309 Y C 0.677 176.585 175.900 0.014 0.000 1.190 309 Y CA -1.125 56.977 58.100 0.004 0.000 1.215 309 Y CB 0.855 39.322 38.460 0.012 0.000 1.221 309 Y HN 0.044 nan 8.280 nan 0.000 0.486 310 K N 1.831 122.337 120.400 0.177 0.000 2.206 310 K HA 0.345 4.794 4.320 0.214 0.000 0.264 310 K C -0.740 175.919 176.600 0.097 0.000 0.967 310 K CA -0.876 55.474 56.287 0.106 0.000 0.844 310 K CB 2.120 34.658 32.500 0.063 0.000 1.099 310 K HN 0.438 nan 8.250 nan 0.000 0.441 311 V N 2.276 122.239 119.914 0.082 0.000 2.678 311 V HA -0.098 4.150 4.120 0.214 0.000 0.304 311 V C 1.609 177.723 176.094 0.033 0.000 1.086 311 V CA 2.174 64.506 62.300 0.054 0.000 1.246 311 V CB -0.348 31.498 31.823 0.039 0.000 0.861 311 V HN 1.153 nan 8.190 nan 0.000 0.491 312 G N 3.640 112.452 108.800 0.020 0.000 2.284 312 G HA2 -0.199 3.890 3.960 0.214 0.000 0.230 312 G HA3 -0.199 3.890 3.960 0.214 0.000 0.230 312 G C 0.080 174.983 174.900 0.005 0.000 1.021 312 G CA 0.094 45.199 45.100 0.009 0.000 0.619 312 G HN 0.664 nan 8.290 nan 0.000 0.510 313 D N 1.434 121.845 120.400 0.018 0.000 2.378 313 D HA 0.396 5.165 4.640 0.214 0.000 0.238 313 D C 0.473 176.757 176.300 -0.027 0.000 1.180 313 D CA 0.480 54.488 54.000 0.013 0.000 0.895 313 D CB 0.560 41.394 40.800 0.055 0.000 1.192 313 D HN 0.205 nan 8.370 nan 0.000 0.438 314 K N 1.526 121.900 120.400 -0.043 0.000 2.274 314 K HA 0.575 5.023 4.320 0.214 0.000 0.262 314 K C -0.333 176.206 176.600 -0.102 0.000 0.961 314 K CA -0.658 55.578 56.287 -0.085 0.000 0.833 314 K CB 2.226 34.681 32.500 -0.075 0.000 1.102 314 K HN 0.427 nan 8.250 nan 0.000 0.436 315 I N 0.637 121.111 120.570 -0.160 0.000 2.752 315 I HA 0.350 4.648 4.170 0.214 0.000 0.295 315 I C -1.099 174.899 176.117 -0.199 0.000 1.219 315 I CA -0.646 60.545 61.300 -0.181 0.000 1.030 315 I CB 2.001 39.859 38.000 -0.236 0.000 1.259 315 I HN 0.713 nan 8.210 nan 0.000 0.423 316 A N 3.676 126.389 122.820 -0.178 0.000 2.425 316 A HA 0.352 4.800 4.320 0.214 0.000 0.249 316 A C 1.251 178.744 177.584 -0.152 0.000 1.084 316 A CA 0.386 52.329 52.037 -0.157 0.000 0.781 316 A CB 0.341 19.265 19.000 -0.127 0.000 1.019 316 A HN 0.916 nan 8.150 nan 0.000 0.490 317 T N 0.252 114.740 114.554 -0.109 0.000 2.881 317 T HA -0.231 4.248 4.350 0.214 0.000 0.270 317 T C 1.602 176.294 174.700 -0.014 0.000 1.068 317 T CA 1.437 63.497 62.100 -0.066 0.000 1.131 317 T CB -0.422 68.435 68.868 -0.018 0.000 0.871 317 T HN 0.843 nan 8.240 nan 0.000 0.479 318 R N 1.403 121.895 120.500 -0.013 0.000 2.096 318 R HA 0.047 4.515 4.340 0.214 0.000 0.235 318 R C 2.556 178.957 176.300 0.168 0.000 1.127 318 R CA 1.348 57.518 56.100 0.117 0.000 0.968 318 R CB -0.422 29.962 30.300 0.140 0.000 0.861 318 R HN 0.366 nan 8.270 nan 0.000 0.440 319 K N 0.824 121.115 120.400 -0.181 0.000 2.057 319 K HA -0.036 4.412 4.320 0.214 0.000 0.206 319 K C 2.185 178.669 176.600 -0.194 0.000 1.050 319 K CA 1.199 57.127 56.287 -0.597 0.000 0.935 319 K CB -0.157 31.793 32.500 -0.918 0.000 0.715 319 K HN 0.293 nan 8.250 nan 0.000 0.439 320 A N 0.418 123.185 122.820 -0.088 0.000 1.972 320 A HA -0.199 4.249 4.320 0.214 0.000 0.219 320 A C 2.003 179.634 177.584 0.078 0.000 1.169 320 A CA 1.350 53.396 52.037 0.014 0.000 0.635 320 A CB -0.788 18.153 19.000 -0.097 0.000 0.810 320 A HN 0.596 nan 8.150 nan 0.000 0.446 321 Y N 0.842 121.134 120.300 -0.014 0.000 2.181 321 Y HA -0.029 4.649 4.550 0.214 0.000 0.288 321 Y C 2.356 178.284 175.900 0.046 0.000 1.146 321 Y CA 1.378 59.483 58.100 0.008 0.000 1.164 321 Y CB -0.843 37.632 38.460 0.026 0.000 0.982 321 Y HN 0.195 nan 8.280 nan 0.000 0.515 322 G N -0.137 108.652 108.800 -0.020 0.000 2.421 322 G HA2 -0.275 3.814 3.960 0.214 0.000 0.216 322 G HA3 -0.275 3.814 3.960 0.214 0.000 0.216 322 G C 1.455 176.322 174.900 -0.056 0.000 1.171 322 G CA 0.989 46.076 45.100 -0.021 0.000 0.775 322 G HN 0.518 nan 8.290 nan 0.000 0.543 323 Q N 0.225 120.013 119.800 -0.020 0.000 2.030 323 Q HA -0.067 4.401 4.340 0.214 0.000 0.204 323 Q C 3.047 179.027 176.000 -0.033 0.000 0.986 323 Q CA 1.460 57.260 55.803 -0.005 0.000 0.843 323 Q CB -0.326 28.432 28.738 0.033 0.000 0.904 323 Q HN 0.472 nan 8.270 nan 0.000 0.420 324 A N 0.771 123.552 122.820 -0.065 0.000 1.902 324 A HA -0.182 4.266 4.320 0.214 0.000 0.217 324 A C 2.058 179.537 177.584 -0.175 0.000 1.181 324 A CA 1.262 53.243 52.037 -0.093 0.000 0.623 324 A CB -0.648 18.306 19.000 -0.076 0.000 0.818 324 A HN 0.344 nan 8.150 nan 0.000 0.443 325 L N -0.254 120.764 121.223 -0.342 0.000 2.046 325 L HA -0.043 4.426 4.340 0.214 0.000 0.208 325 L C 2.682 179.582 176.870 0.050 0.000 1.077 325 L CA 2.171 56.771 54.840 -0.399 0.000 0.747 325 L CB -0.781 40.840 42.059 -0.729 0.000 0.896 325 L HN 0.341 nan 8.230 nan 0.000 0.432 326 A N -0.623 122.286 122.820 0.149 0.000 1.908 326 A HA -0.275 4.174 4.320 0.214 0.000 0.218 326 A C 2.468 180.194 177.584 0.236 0.000 1.181 326 A CA 2.024 54.199 52.037 0.231 0.000 0.627 326 A CB -0.660 18.402 19.000 0.104 0.000 0.818 326 A HN 0.504 nan 8.150 nan 0.000 0.445 327 K N -0.862 119.622 120.400 0.140 0.000 2.057 327 K HA -0.140 4.309 4.320 0.214 0.000 0.207 327 K C 1.858 178.531 176.600 0.122 0.000 1.049 327 K CA 1.587 57.968 56.287 0.157 0.000 0.931 327 K CB -0.264 32.256 32.500 0.033 0.000 0.714 327 K HN 0.351 nan 8.250 nan 0.000 0.440 328 L N 0.796 122.029 121.223 0.018 0.000 2.217 328 L HA 0.027 4.496 4.340 0.214 0.000 0.211 328 L C 2.054 178.893 176.870 -0.052 0.000 1.107 328 L CA 1.766 56.585 54.840 -0.035 0.000 0.783 328 L CB -0.765 41.213 42.059 -0.135 0.000 0.919 328 L HN 0.276 nan 8.230 nan 0.000 0.442 329 G N -1.730 107.022 108.800 -0.080 0.000 2.462 329 G HA2 -0.262 3.827 3.960 0.214 0.000 0.220 329 G HA3 -0.262 3.827 3.960 0.214 0.000 0.220 329 G C 1.415 175.956 174.900 -0.598 0.000 1.121 329 G CA 0.811 45.618 45.100 -0.487 0.000 0.758 329 G HN 0.551 nan 8.290 nan 0.000 0.559 330 H N -0.060 118.955 119.070 -0.093 0.000 2.535 330 H HA 0.243 4.929 4.556 0.215 0.000 0.273 330 H C 2.659 177.971 175.328 -0.028 0.000 0.983 330 H CA 0.747 56.800 56.048 0.009 0.000 1.238 330 H CB 0.252 30.052 29.762 0.063 0.000 1.412 330 H HN 0.426 nan 8.280 nan 0.000 0.562 331 A N 0.283 123.135 122.820 0.054 0.000 2.030 331 A HA 0.073 4.521 4.320 0.214 0.000 0.215 331 A C 1.157 178.741 177.584 0.000 0.000 1.164 331 A CA 0.508 52.562 52.037 0.028 0.000 0.697 331 A CB 0.342 19.354 19.000 0.020 0.000 0.827 331 A HN 0.192 nan 8.150 nan 0.000 0.457 332 S N -1.236 114.443 115.700 -0.035 0.000 2.546 332 S HA 0.399 4.998 4.470 0.214 0.000 0.272 332 S C -0.838 173.718 174.600 -0.073 0.000 1.140 332 S CA -0.598 57.581 58.200 -0.035 0.000 0.920 332 S CB 1.316 64.507 63.200 -0.015 0.000 1.083 332 S HN 0.150 nan 8.310 nan 0.000 0.476 333 D N 2.413 122.779 120.400 -0.055 0.000 2.347 333 D HA 0.078 4.847 4.640 0.214 0.000 0.215 333 D C 1.575 177.830 176.300 -0.076 0.000 0.976 333 D CA 0.501 54.460 54.000 -0.068 0.000 0.884 333 D CB 0.223 41.004 40.800 -0.032 0.000 0.915 333 D HN 0.521 nan 8.370 nan 0.000 0.526 334 R N 0.120 120.587 120.500 -0.054 0.000 2.240 334 R HA 0.065 4.533 4.340 0.214 0.000 0.203 334 R C 0.659 176.920 176.300 -0.066 0.000 1.011 334 R CA 0.059 56.121 56.100 -0.063 0.000 1.007 334 R CB 0.514 30.799 30.300 -0.024 0.000 0.911 334 R HN 0.099 nan 8.270 nan 0.000 0.468 335 I N 3.897 124.448 120.570 -0.031 0.000 2.598 335 I HA 0.061 4.359 4.170 0.214 0.000 0.284 335 I C 0.727 176.845 176.117 0.001 0.000 1.140 335 I CA 0.055 61.361 61.300 0.011 0.000 1.420 335 I CB -0.218 37.789 38.000 0.012 0.000 1.387 335 I HN 0.069 nan 8.210 nan 0.000 0.553 336 I N 3.120 123.653 120.570 -0.062 0.000 2.785 336 I HA 0.922 5.220 4.170 0.214 0.000 0.302 336 I C -0.586 175.375 176.117 -0.260 0.000 1.069 336 I CA -0.838 60.398 61.300 -0.107 0.000 1.045 336 I CB 2.288 40.192 38.000 -0.161 0.000 1.236 336 I HN 0.525 nan 8.210 nan 0.000 0.429 337 A N 5.403 127.992 122.820 -0.385 0.000 2.374 337 A HA 0.935 5.383 4.320 0.214 0.000 0.317 337 A C -1.259 176.073 177.584 -0.420 0.000 1.094 337 A CA -0.607 51.172 52.037 -0.430 0.000 0.765 337 A CB 1.574 20.166 19.000 -0.680 0.000 1.268 337 A HN 0.660 nan 8.150 nan 0.000 0.438 338 L N 1.349 122.379 121.223 -0.321 0.000 2.445 338 L HA 0.677 5.145 4.340 0.214 0.000 0.262 338 L C -0.722 176.025 176.870 -0.205 0.000 0.974 338 L CA -0.204 54.413 54.840 -0.371 0.000 0.822 338 L CB 2.368 44.328 42.059 -0.165 0.000 1.339 338 L HN 0.777 nan 8.230 nan 0.000 0.409 339 D N 0.793 121.066 120.400 -0.212 0.000 2.736 339 D HA 0.438 5.207 4.640 0.214 0.000 0.223 339 D C -0.647 175.674 176.300 0.035 0.000 1.231 339 D CA -0.464 53.561 54.000 0.040 0.000 0.818 339 D CB 2.999 43.955 40.800 0.260 0.000 1.587 339 D HN 0.643 nan 8.370 nan 0.000 0.463 340 G N 1.593 110.427 108.800 0.057 0.000 3.727 340 G HA2 0.309 4.398 3.960 0.214 0.000 0.301 340 G HA3 0.309 4.398 3.960 0.214 0.000 0.301 340 G C 0.360 175.283 174.900 0.037 0.000 1.128 340 G CA -0.126 44.998 45.100 0.040 0.000 1.545 340 G HN 0.588 nan 8.290 nan 0.000 0.555 341 D N 0.827 121.247 120.400 0.034 0.000 2.837 341 D HA -0.204 4.565 4.640 0.214 0.000 0.230 341 D C 1.383 177.715 176.300 0.054 0.000 1.152 341 D CA 1.917 55.941 54.000 0.041 0.000 0.736 341 D CB -1.030 39.809 40.800 0.065 0.000 1.084 341 D HN 0.561 nan 8.370 nan 0.000 0.429 342 T N -3.222 111.391 114.554 0.099 0.000 3.288 342 T HA 0.168 4.646 4.350 0.214 0.000 0.293 342 T C 1.498 176.277 174.700 0.132 0.000 1.008 342 T CA 0.063 62.244 62.100 0.136 0.000 0.929 342 T CB 0.210 69.218 68.868 0.234 0.000 1.152 342 T HN 0.382 nan 8.240 nan 0.000 0.517 343 K N 2.375 122.847 120.400 0.119 0.000 2.147 343 K HA -0.137 4.312 4.320 0.214 0.000 0.205 343 K C 1.923 178.500 176.600 -0.038 0.000 1.049 343 K CA 1.499 57.855 56.287 0.114 0.000 0.936 343 K CB -0.466 32.102 32.500 0.115 0.000 0.722 343 K HN 0.407 nan 8.250 nan 0.000 0.446 344 N N 1.268 119.917 118.700 -0.085 0.000 2.396 344 N HA -0.082 4.786 4.740 0.214 0.000 0.180 344 N C 1.018 176.277 175.510 -0.420 0.000 1.028 344 N CA 1.338 54.251 53.050 -0.229 0.000 0.893 344 N CB -0.071 38.341 38.487 -0.125 0.000 0.967 344 N HN 0.225 nan 8.380 nan 0.000 0.440 345 S N -0.089 115.502 115.700 -0.182 0.000 2.470 345 S HA -0.035 4.563 4.470 0.214 0.000 0.222 345 S C 1.926 176.497 174.600 -0.048 0.000 1.024 345 S CA 0.901 59.030 58.200 -0.117 0.000 0.931 345 S CB -0.163 63.090 63.200 0.088 0.000 0.791 345 S HN 0.684 nan 8.310 nan 0.000 0.513 346 T N -1.140 113.437 114.554 0.038 0.000 3.067 346 T HA 0.177 4.655 4.350 0.214 0.000 0.257 346 T C 0.603 175.546 174.700 0.406 0.000 1.105 346 T CA 0.106 62.335 62.100 0.215 0.000 1.104 346 T CB -0.732 68.283 68.868 0.245 0.000 0.925 346 T HN 0.241 nan 8.240 nan 0.000 0.498 347 F N 1.214 121.290 119.950 0.209 0.000 2.884 347 F HA -0.267 4.389 4.527 0.216 0.000 0.294 347 F C 1.704 177.614 175.800 0.184 0.000 0.723 347 F CA 0.493 58.597 58.000 0.172 0.000 1.294 347 F CB -2.586 36.498 39.000 0.140 0.000 1.551 347 F HN 0.444 nan 8.300 nan 0.000 0.363 348 S N 0.007 115.915 115.700 0.347 0.000 2.515 348 S HA -0.150 4.448 4.470 0.214 0.000 0.231 348 S C 1.674 176.419 174.600 0.242 0.000 0.987 348 S CA 0.807 59.217 58.200 0.350 0.000 0.936 348 S CB -0.413 63.079 63.200 0.486 0.000 0.766 348 S HN 0.757 nan 8.310 nan 0.000 0.528 349 E N 1.761 122.018 120.200 0.094 0.000 2.209 349 E HA -0.177 4.302 4.350 0.214 0.000 0.196 349 E C 1.806 178.401 176.600 -0.008 0.000 0.993 349 E CA 1.295 57.649 56.400 -0.076 0.000 0.819 349 E CB -0.825 28.823 29.700 -0.087 0.000 0.745 349 E HN 0.631 nan 8.360 nan 0.000 0.477 350 I N 0.469 121.108 120.570 0.116 0.000 2.163 350 I HA -0.244 4.055 4.170 0.214 0.000 0.243 350 I C 2.443 178.604 176.117 0.073 0.000 1.085 350 I CA 1.512 62.870 61.300 0.097 0.000 1.347 350 I CB -0.380 37.700 38.000 0.133 0.000 1.044 350 I HN 0.101 nan 8.210 nan 0.000 0.408 351 F N 1.837 121.789 119.950 0.003 0.000 2.146 351 F HA -0.237 4.419 4.527 0.215 0.000 0.298 351 F C 2.595 178.416 175.800 0.035 0.000 1.096 351 F CA 1.745 59.783 58.000 0.064 0.000 1.275 351 F CB -0.158 38.918 39.000 0.125 0.000 1.008 351 F HN -0.156 nan 8.300 nan 0.000 0.480 352 K N 0.739 121.227 120.400 0.146 0.000 2.074 352 K HA -0.287 4.162 4.320 0.214 0.000 0.209 352 K C 2.311 178.809 176.600 -0.170 0.000 1.048 352 K CA 1.840 58.029 56.287 -0.163 0.000 0.926 352 K CB -0.273 31.715 32.500 -0.853 0.000 0.713 352 K HN 0.271 nan 8.250 nan 0.000 0.444 353 K N 0.565 120.864 120.400 -0.169 0.000 2.026 353 K HA -0.161 4.288 4.320 0.214 0.000 0.208 353 K C 1.707 178.174 176.600 -0.222 0.000 1.048 353 K CA 1.837 58.031 56.287 -0.155 0.000 0.929 353 K CB 0.088 32.523 32.500 -0.109 0.000 0.713 353 K HN 0.270 nan 8.250 nan 0.000 0.439 354 E N -1.039 118.939 120.200 -0.369 0.000 2.170 354 E HA -0.071 4.408 4.350 0.214 0.000 0.191 354 E C 0.098 176.180 176.600 -0.863 0.000 0.981 354 E CA 0.632 56.651 56.400 -0.634 0.000 0.830 354 E CB 0.247 29.457 29.700 -0.817 0.000 0.775 354 E HN 0.437 nan 8.360 nan 0.000 0.470 355 H N -0.186 118.611 119.070 -0.455 0.000 2.511 355 H HA 0.149 4.833 4.556 0.214 0.000 0.228 355 H C -1.969 173.261 175.328 -0.163 0.000 1.424 355 H CA -1.487 54.292 56.048 -0.447 0.000 1.321 355 H CB 0.682 29.910 29.762 -0.890 0.000 1.720 355 H HN 0.090 nan 8.280 nan 0.000 0.512 356 P HA -0.160 nan 4.420 nan 0.000 0.216 356 P C 0.743 178.175 177.300 0.220 0.000 1.150 356 P CA 1.115 64.283 63.100 0.114 0.000 0.837 356 P CB 0.531 32.257 31.700 0.044 0.000 0.786 357 D N -0.414 120.098 120.400 0.186 0.000 2.310 357 D HA -0.077 4.692 4.640 0.214 0.000 0.212 357 D C 1.713 178.249 176.300 0.393 0.000 0.965 357 D CA 0.800 54.942 54.000 0.238 0.000 0.879 357 D CB -0.336 40.581 40.800 0.194 0.000 0.921 357 D HN 0.297 nan 8.370 nan 0.000 0.510 358 R N -0.838 119.900 120.500 0.396 0.000 2.432 358 R HA 0.173 4.642 4.340 0.214 0.000 0.260 358 R C -0.166 176.483 176.300 0.582 0.000 0.935 358 R CA -0.398 55.977 56.100 0.458 0.000 1.080 358 R CB 0.451 30.941 30.300 0.317 0.000 1.155 358 R HN 0.034 nan 8.270 nan 0.000 0.531 359 F N 1.388 121.591 119.950 0.421 0.000 2.420 359 F HA 0.471 5.127 4.527 0.215 0.000 0.342 359 F C -0.408 175.502 175.800 0.184 0.000 1.113 359 F CA -0.870 57.324 58.000 0.323 0.000 1.059 359 F CB 0.808 40.002 39.000 0.322 0.000 1.128 359 F HN -0.187 nan 8.300 nan 0.000 0.475 360 I N 5.135 125.371 120.570 -0.557 0.000 2.411 360 I HA 0.206 4.504 4.170 0.214 0.000 0.284 360 I C -0.812 174.992 176.117 -0.522 0.000 1.012 360 I CA -0.950 60.097 61.300 -0.421 0.000 1.119 360 I CB 1.619 39.330 38.000 -0.481 0.000 1.261 360 I HN 0.499 nan 8.210 nan 0.000 0.448 361 E N 4.748 124.886 120.200 -0.103 0.000 2.257 361 E HA 0.148 4.627 4.350 0.214 0.000 0.278 361 E C -0.143 176.424 176.600 -0.055 0.000 1.049 361 E CA -0.014 56.344 56.400 -0.069 0.000 0.876 361 E CB 0.961 30.640 29.700 -0.035 0.000 1.035 361 E HN 0.684 nan 8.360 nan 0.000 0.419 362 C N 4.593 123.865 119.300 -0.047 0.000 3.070 362 C HA 0.302 4.891 4.460 0.214 0.000 0.280 362 C C -0.356 174.813 174.990 0.298 0.000 1.264 362 C CA -0.147 59.008 59.018 0.228 0.000 1.690 362 C CB -1.792 26.026 27.740 0.129 0.000 2.049 362 C HN 0.917 nan 8.230 nan 0.000 0.636 363 Y N -0.667 119.744 120.300 0.185 0.000 2.500 363 Y HA -0.243 4.435 4.550 0.213 0.000 0.365 363 Y C 0.416 176.363 175.900 0.078 0.000 1.690 363 Y CA 0.007 58.184 58.100 0.128 0.000 1.429 363 Y CB -0.929 37.610 38.460 0.132 0.000 2.068 363 Y HN 0.083 nan 8.280 nan 0.000 0.255 364 I N 1.838 122.547 120.570 0.230 0.000 2.268 364 I HA 0.418 4.717 4.170 0.214 0.000 0.298 364 I C 0.322 176.479 176.117 0.067 0.000 1.185 364 I CA 0.865 62.207 61.300 0.069 0.000 1.548 364 I CB -0.482 37.513 38.000 -0.008 0.000 1.492 364 I HN 0.525 nan 8.210 nan 0.000 0.711 365 A N 3.732 126.601 122.820 0.081 0.000 3.200 365 A HA 0.368 4.817 4.320 0.214 0.000 0.274 365 A C 0.438 178.071 177.584 0.083 0.000 1.220 365 A CA -0.527 51.569 52.037 0.099 0.000 0.904 365 A CB 0.123 19.225 19.000 0.171 0.000 1.415 365 A HN 0.481 nan 8.150 nan 0.000 0.630 366 E N 0.220 120.453 120.200 0.055 0.000 2.106 366 E HA -0.181 4.298 4.350 0.214 0.000 0.192 366 E C 1.859 178.526 176.600 0.111 0.000 0.984 366 E CA 1.802 58.249 56.400 0.078 0.000 0.806 366 E CB -0.051 29.691 29.700 0.070 0.000 0.750 366 E HN 0.822 nan 8.360 nan 0.000 0.458 367 Q N 0.293 120.144 119.800 0.086 0.000 2.020 367 Q HA -0.155 4.313 4.340 0.214 0.000 0.202 367 Q C 2.186 178.212 176.000 0.043 0.000 0.982 367 Q CA 1.318 57.164 55.803 0.071 0.000 0.838 367 Q CB -0.289 28.479 28.738 0.051 0.000 0.899 367 Q HN 0.324 nan 8.270 nan 0.000 0.423 368 N N 0.610 119.328 118.700 0.031 0.000 2.120 368 N HA -0.199 4.670 4.740 0.214 0.000 0.188 368 N C 1.975 177.448 175.510 -0.062 0.000 1.024 368 N CA 1.121 54.155 53.050 -0.026 0.000 0.852 368 N CB -0.052 38.435 38.487 0.000 0.000 1.003 368 N HN 0.234 nan 8.380 nan 0.000 0.424 369 M N 0.890 120.492 119.600 0.004 0.000 2.082 369 M HA -0.179 4.430 4.480 0.214 0.000 0.258 369 M C 1.875 178.182 176.300 0.013 0.000 1.069 369 M CA 1.609 56.911 55.300 0.004 0.000 1.102 369 M CB -0.086 32.560 32.600 0.075 0.000 1.336 369 M HN -0.032 nan 8.290 nan 0.000 0.404 370 V N -0.041 119.919 119.914 0.076 0.000 2.407 370 V HA -0.224 4.025 4.120 0.214 0.000 0.248 370 V C 2.316 178.408 176.094 -0.002 0.000 1.055 370 V CA 2.092 64.434 62.300 0.070 0.000 1.049 370 V CB -0.692 31.198 31.823 0.112 0.000 0.662 370 V HN 0.560 nan 8.190 nan 0.000 0.455 371 S N -0.267 115.414 115.700 -0.032 0.000 2.406 371 S HA -0.019 4.579 4.470 0.214 0.000 0.228 371 S C 1.903 176.443 174.600 -0.099 0.000 1.020 371 S CA 0.868 59.031 58.200 -0.062 0.000 0.965 371 S CB -0.149 63.010 63.200 -0.070 0.000 0.798 371 S HN 0.375 nan 8.310 nan 0.000 0.488 372 I N 2.083 122.556 120.570 -0.162 0.000 2.202 372 I HA -0.115 4.184 4.170 0.214 0.000 0.242 372 I C 2.731 178.783 176.117 -0.107 0.000 1.091 372 I CA 1.158 62.322 61.300 -0.226 0.000 1.368 372 I CB -1.731 36.018 38.000 -0.418 0.000 1.058 372 I HN 0.221 nan 8.210 nan 0.000 0.410 373 A N 0.786 123.560 122.820 -0.076 0.000 1.883 373 A HA -0.165 4.283 4.320 0.214 0.000 0.217 373 A C 2.540 180.107 177.584 -0.027 0.000 1.186 373 A CA 1.997 54.011 52.037 -0.038 0.000 0.624 373 A CB -1.066 17.918 19.000 -0.027 0.000 0.822 373 A HN 0.239 nan 8.150 nan 0.000 0.444 374 V N -0.079 119.816 119.914 -0.032 0.000 2.324 374 V HA -0.240 4.009 4.120 0.214 0.000 0.250 374 V C 2.769 178.855 176.094 -0.014 0.000 1.060 374 V CA 2.153 64.437 62.300 -0.026 0.000 1.042 374 V CB -1.443 30.363 31.823 -0.029 0.000 0.650 374 V HN 0.639 nan 8.190 nan 0.000 0.450 375 G N -1.688 107.104 108.800 -0.013 0.000 2.403 375 G HA2 -0.223 3.865 3.960 0.214 0.000 0.216 375 G HA3 -0.223 3.865 3.960 0.214 0.000 0.216 375 G C 1.699 176.631 174.900 0.054 0.000 1.154 375 G CA 1.104 46.211 45.100 0.011 0.000 0.784 375 G HN 0.536 nan 8.290 nan 0.000 0.538 376 C N 0.914 120.254 119.300 0.068 0.000 2.422 376 C HA 0.209 4.798 4.460 0.214 0.000 0.279 376 C C 3.397 178.440 174.990 0.089 0.000 1.305 376 C CA 0.835 59.934 59.018 0.136 0.000 1.757 376 C CB -0.732 27.101 27.740 0.155 0.000 1.962 376 C HN 0.535 nan 8.230 nan 0.000 0.499 377 A N 0.272 123.113 122.820 0.035 0.000 2.169 377 A HA 0.079 4.528 4.320 0.214 0.000 0.212 377 A C 1.246 178.834 177.584 0.007 0.000 1.153 377 A CA 1.058 53.101 52.037 0.010 0.000 0.756 377 A CB -0.796 18.192 19.000 -0.018 0.000 0.813 377 A HN 0.670 nan 8.150 nan 0.000 0.471 378 T N -2.425 112.137 114.554 0.012 0.000 2.932 378 T HA 0.321 4.800 4.350 0.214 0.000 0.312 378 T C 0.563 175.257 174.700 -0.011 0.000 1.071 378 T CA 0.093 62.189 62.100 -0.007 0.000 1.128 378 T CB 0.340 69.201 68.868 -0.011 0.000 0.984 378 T HN 0.535 nan 8.240 nan 0.000 0.549 379 R N 1.132 121.614 120.500 -0.031 0.000 3.863 379 R HA -0.217 4.252 4.340 0.214 0.000 0.313 379 R C 0.036 176.323 176.300 -0.023 0.000 1.202 379 R CA 0.598 56.673 56.100 -0.041 0.000 0.852 379 R CB -2.347 27.913 30.300 -0.067 0.000 1.292 379 R HN 0.933 nan 8.270 nan 0.000 0.519 380 N N -0.416 118.277 118.700 -0.012 0.000 2.708 380 N HA -0.220 4.649 4.740 0.214 0.000 0.249 380 N C 0.673 176.188 175.510 0.008 0.000 1.097 380 N CA 1.474 54.521 53.050 -0.004 0.000 0.710 380 N CB -0.480 38.002 38.487 -0.008 0.000 1.032 380 N HN 0.416 nan 8.380 nan 0.000 0.551 381 R N -0.128 120.388 120.500 0.027 0.000 2.148 381 R HA 0.010 4.479 4.340 0.214 0.000 0.227 381 R C 1.418 177.739 176.300 0.036 0.000 1.103 381 R CA 1.590 57.723 56.100 0.055 0.000 0.983 381 R CB -0.279 30.091 30.300 0.116 0.000 0.874 381 R HN 0.675 nan 8.270 nan 0.000 0.451 382 T N -4.329 110.236 114.554 0.017 0.000 2.792 382 T HA 0.489 4.968 4.350 0.214 0.000 0.303 382 T C -0.745 173.946 174.700 -0.015 0.000 1.310 382 T CA -0.858 61.225 62.100 -0.029 0.000 1.007 382 T CB 2.297 71.127 68.868 -0.063 0.000 1.335 382 T HN -0.228 nan 8.240 nan 0.000 0.504 383 V N 2.638 122.545 119.914 -0.012 0.000 2.284 383 V HA 0.467 4.716 4.120 0.214 0.000 0.274 383 V C -2.601 173.522 176.094 0.049 0.000 1.023 383 V CA -1.662 60.648 62.300 0.016 0.000 0.808 383 V CB 0.809 32.674 31.823 0.070 0.000 1.035 383 V HN 0.739 nan 8.190 nan 0.000 0.445 384 P HA 0.489 nan 4.420 nan 0.000 0.288 384 P C -0.961 176.313 177.300 -0.043 0.000 1.267 384 P CA -0.356 62.742 63.100 -0.004 0.000 0.815 384 P CB 0.728 32.406 31.700 -0.037 0.000 0.989 385 F N 2.112 121.998 119.950 -0.106 0.000 2.434 385 F HA 0.302 4.957 4.527 0.214 0.000 0.355 385 F C 0.491 176.292 175.800 0.002 0.000 1.115 385 F CA -0.515 57.465 58.000 -0.033 0.000 1.010 385 F CB 0.751 39.731 39.000 -0.034 0.000 1.234 385 F HN 0.352 nan 8.300 nan 0.000 0.439 386 C N 1.540 120.946 119.300 0.177 0.000 2.358 386 C HA 0.937 5.525 4.460 0.214 0.000 0.342 386 C C -0.024 175.205 174.990 0.399 0.000 1.234 386 C CA -0.731 58.420 59.018 0.222 0.000 1.969 386 C CB 0.360 28.220 27.740 0.200 0.000 2.346 386 C HN 0.824 nan 8.230 nan 0.000 0.525 387 S N 1.752 117.660 115.700 0.348 0.000 2.570 387 S HA 0.903 5.501 4.470 0.214 0.000 0.286 387 S C -0.659 174.018 174.600 0.128 0.000 1.099 387 S CA -0.290 58.100 58.200 0.317 0.000 0.913 387 S CB 1.852 65.223 63.200 0.285 0.000 1.085 387 S HN 1.454 nan 8.310 nan 0.000 0.480 388 T N 0.038 114.577 114.554 -0.026 0.000 2.658 388 T HA 0.546 5.025 4.350 0.214 0.000 0.306 388 T C -1.677 173.076 174.700 0.089 0.000 1.544 388 T CA -0.672 61.416 62.100 -0.020 0.000 0.991 388 T CB -0.022 68.718 68.868 -0.213 0.000 1.774 388 T HN 0.405 nan 8.240 nan 0.000 0.479 389 F N 1.961 121.839 119.950 -0.121 0.000 2.529 389 F HA 0.477 5.135 4.527 0.219 0.000 0.365 389 F C 1.823 177.478 175.800 -0.242 0.000 1.102 389 F CA -0.135 57.745 58.000 -0.201 0.000 1.271 389 F CB 0.137 38.843 39.000 -0.490 0.000 1.120 389 F HN 0.770 nan 8.300 nan 0.000 0.579 390 A N 3.394 126.272 122.820 0.096 0.000 1.978 390 A HA -0.114 4.335 4.320 0.214 0.000 0.220 390 A C 2.289 179.917 177.584 0.073 0.000 1.170 390 A CA 1.797 53.984 52.037 0.249 0.000 0.636 390 A CB -1.153 18.033 19.000 0.310 0.000 0.810 390 A HN 0.853 nan 8.150 nan 0.000 0.448 391 A N -1.008 121.710 122.820 -0.170 0.000 1.948 391 A HA -0.058 4.390 4.320 0.214 0.000 0.220 391 A C 1.651 179.087 177.584 -0.246 0.000 1.177 391 A CA 1.690 53.538 52.037 -0.315 0.000 0.636 391 A CB -0.693 17.950 19.000 -0.594 0.000 0.815 391 A HN 0.518 nan 8.150 nan 0.000 0.449 392 F N -2.227 117.722 119.950 -0.002 0.000 2.765 392 F HA 0.245 4.906 4.527 0.223 0.000 0.302 392 F C 1.269 177.026 175.800 -0.072 0.000 1.111 392 F CA -0.869 57.086 58.000 -0.075 0.000 1.359 392 F CB -0.752 38.155 39.000 -0.155 0.000 1.097 392 F HN 0.143 nan 8.300 nan 0.000 0.577 393 F N 0.841 120.893 119.950 0.169 0.000 2.365 393 F HA -0.144 4.510 4.527 0.212 0.000 0.300 393 F C 2.663 178.458 175.800 -0.009 0.000 1.090 393 F CA 1.361 59.424 58.000 0.105 0.000 1.408 393 F CB -1.436 37.660 39.000 0.159 0.000 1.060 393 F HN 0.054 nan 8.300 nan 0.000 0.534 394 T N -2.250 112.381 114.554 0.129 0.000 2.929 394 T HA -0.229 4.250 4.350 0.214 0.000 0.271 394 T C 2.076 176.854 174.700 0.131 0.000 1.085 394 T CA 1.048 63.175 62.100 0.045 0.000 1.125 394 T CB -0.317 68.556 68.868 0.009 0.000 0.874 394 T HN 0.059 nan 8.240 nan 0.000 0.494 395 R N 1.794 122.392 120.500 0.163 0.000 2.189 395 R HA 0.308 4.777 4.340 0.214 0.000 0.223 395 R C 1.877 178.262 176.300 0.141 0.000 1.092 395 R CA 1.029 57.212 56.100 0.138 0.000 0.989 395 R CB -0.690 29.681 30.300 0.119 0.000 0.876 395 R HN 0.526 nan 8.270 nan 0.000 0.457 396 A N -0.962 121.971 122.820 0.188 0.000 2.535 396 A HA 0.174 4.623 4.320 0.214 0.000 0.273 396 A C 1.038 178.729 177.584 0.179 0.000 1.267 396 A CA -0.497 51.648 52.037 0.180 0.000 0.940 396 A CB -0.560 18.595 19.000 0.258 0.000 1.101 396 A HN 0.332 nan 8.150 nan 0.000 0.521 397 F N 1.480 121.404 119.950 -0.044 0.000 2.126 397 F HA -0.167 4.486 4.527 0.211 0.000 0.299 397 F C 1.677 177.413 175.800 -0.106 0.000 1.096 397 F CA 1.950 59.871 58.000 -0.131 0.000 1.255 397 F CB -0.291 38.626 39.000 -0.139 0.000 0.997 397 F HN 0.405 nan 8.300 nan 0.000 0.479 398 D N -0.268 120.070 120.400 -0.103 0.000 2.144 398 D HA -0.168 4.601 4.640 0.214 0.000 0.200 398 D C 2.043 178.272 176.300 -0.118 0.000 0.978 398 D CA 1.088 54.960 54.000 -0.214 0.000 0.833 398 D CB -0.077 40.639 40.800 -0.140 0.000 0.961 398 D HN 0.292 nan 8.370 nan 0.000 0.470 399 Q N -0.094 119.686 119.800 -0.034 0.000 2.096 399 Q HA -0.043 4.425 4.340 0.214 0.000 0.204 399 Q C 2.350 178.340 176.000 -0.016 0.000 0.982 399 Q CA 0.972 56.764 55.803 -0.017 0.000 0.850 399 Q CB -0.165 28.585 28.738 0.019 0.000 0.901 399 Q HN 0.430 nan 8.270 nan 0.000 0.422 400 I N -0.178 120.398 120.570 0.010 0.000 2.252 400 I HA -0.263 4.036 4.170 0.214 0.000 0.245 400 I C 2.519 178.626 176.117 -0.016 0.000 1.102 400 I CA 1.061 62.368 61.300 0.012 0.000 1.385 400 I CB -0.258 37.745 38.000 0.005 0.000 1.064 400 I HN 0.168 nan 8.210 nan 0.000 0.414 401 R N 0.896 121.344 120.500 -0.087 0.000 2.066 401 R HA -0.162 4.307 4.340 0.214 0.000 0.232 401 R C 2.315 178.548 176.300 -0.111 0.000 1.131 401 R CA 1.436 57.440 56.100 -0.159 0.000 0.955 401 R CB -0.030 30.027 30.300 -0.406 0.000 0.851 401 R HN 0.179 nan 8.270 nan 0.000 0.432 402 M N 0.295 119.829 119.600 -0.109 0.000 2.374 402 M HA -0.029 4.580 4.480 0.214 0.000 0.264 402 M C 2.283 178.553 176.300 -0.050 0.000 1.067 402 M CA 1.222 56.475 55.300 -0.079 0.000 1.103 402 M CB -0.819 31.735 32.600 -0.077 0.000 1.402 402 M HN 0.296 nan 8.290 nan 0.000 0.444 403 A N 0.318 123.114 122.820 -0.039 0.000 1.933 403 A HA 0.024 4.472 4.320 0.214 0.000 0.218 403 A C 2.429 179.999 177.584 -0.023 0.000 1.175 403 A CA 1.912 53.933 52.037 -0.026 0.000 0.628 403 A CB -0.715 18.276 19.000 -0.016 0.000 0.814 403 A HN 0.460 nan 8.150 nan 0.000 0.444 404 A N -0.112 122.696 122.820 -0.020 0.000 1.929 404 A HA 0.005 4.454 4.320 0.214 0.000 0.216 404 A C 2.053 179.624 177.584 -0.021 0.000 1.176 404 A CA 1.328 53.357 52.037 -0.014 0.000 0.628 404 A CB -0.555 18.442 19.000 -0.004 0.000 0.816 404 A HN 0.488 nan 8.150 nan 0.000 0.444 405 I N 0.183 120.734 120.570 -0.031 0.000 2.361 405 I HA -0.175 4.123 4.170 0.214 0.000 0.251 405 I C 1.823 177.925 176.117 -0.024 0.000 1.133 405 I CA 1.231 62.514 61.300 -0.028 0.000 1.413 405 I CB -0.186 37.792 38.000 -0.037 0.000 1.073 405 I HN 0.164 nan 8.210 nan 0.000 0.424 406 S N 0.288 115.972 115.700 -0.027 0.000 2.603 406 S HA -0.040 4.558 4.470 0.214 0.000 0.229 406 S C 0.441 175.024 174.600 -0.029 0.000 0.972 406 S CA 0.151 58.335 58.200 -0.026 0.000 0.935 406 S CB -0.448 62.736 63.200 -0.027 0.000 0.769 406 S HN 0.444 nan 8.310 nan 0.000 0.536 407 E N 1.160 121.345 120.200 -0.026 0.000 2.360 407 E HA -0.172 4.307 4.350 0.214 0.000 0.238 407 E C -0.203 176.381 176.600 -0.026 0.000 1.186 407 E CA 0.288 56.673 56.400 -0.025 0.000 0.719 407 E CB -1.667 28.015 29.700 -0.030 0.000 1.236 407 E HN 0.355 nan 8.360 nan 0.000 0.386 408 S N 0.635 116.319 115.700 -0.025 0.000 2.562 408 S HA 0.254 4.853 4.470 0.214 0.000 0.275 408 S C 0.016 174.597 174.600 -0.032 0.000 1.281 408 S CA -0.783 57.400 58.200 -0.029 0.000 1.045 408 S CB 0.607 63.790 63.200 -0.029 0.000 0.962 408 S HN 0.236 nan 8.310 nan 0.000 0.503 409 N N 4.856 123.532 118.700 -0.039 0.000 2.801 409 N HA 0.314 5.182 4.740 0.214 0.000 0.235 409 N C -0.398 175.061 175.510 -0.085 0.000 1.069 409 N CA -0.187 52.832 53.050 -0.053 0.000 0.946 409 N CB 0.269 38.730 38.487 -0.043 0.000 1.212 409 N HN 0.701 nan 8.380 nan 0.000 0.509 410 I N -1.341 119.168 120.570 -0.102 0.000 2.740 410 I HA 0.568 4.866 4.170 0.214 0.000 0.303 410 I C -0.688 175.291 176.117 -0.231 0.000 1.044 410 I CA -0.965 60.243 61.300 -0.153 0.000 1.064 410 I CB 2.088 40.030 38.000 -0.098 0.000 1.249 410 I HN -0.076 nan 8.210 nan 0.000 0.433 411 N N 4.799 123.266 118.700 -0.388 0.000 2.342 411 N HA 0.651 5.520 4.740 0.214 0.000 0.293 411 N C -1.443 173.878 175.510 -0.315 0.000 1.026 411 N CA -0.413 52.318 53.050 -0.531 0.000 0.857 411 N CB 2.578 40.222 38.487 -1.404 0.000 1.256 411 N HN 0.444 nan 8.380 nan 0.000 0.484 412 L N 1.066 122.153 121.223 -0.226 0.000 2.381 412 L HA 0.453 4.922 4.340 0.214 0.000 0.274 412 L C -0.486 176.332 176.870 -0.087 0.000 0.988 412 L CA -0.615 54.123 54.840 -0.171 0.000 0.824 412 L CB 1.826 43.566 42.059 -0.532 0.000 1.263 412 L HN 0.546 nan 8.230 nan 0.000 0.410 413 C N 2.398 121.735 119.300 0.063 0.000 2.322 413 C HA 0.888 5.476 4.460 0.214 0.000 0.324 413 C C 0.447 175.543 174.990 0.178 0.000 1.249 413 C CA -0.356 58.542 59.018 -0.201 0.000 1.453 413 C CB -0.094 27.147 27.740 -0.833 0.000 2.145 413 C HN 0.942 nan 8.230 nan 0.000 0.466 414 G N 5.087 114.028 108.800 0.235 0.000 2.422 414 G HA2 0.556 4.645 3.960 0.214 0.000 0.317 414 G HA3 0.556 4.645 3.960 0.214 0.000 0.317 414 G C -0.036 174.902 174.900 0.063 0.000 1.210 414 G CA 0.032 45.374 45.100 0.404 0.000 0.930 414 G HN 1.138 nan 8.290 nan 0.000 0.468 415 S N 1.270 116.981 115.700 0.018 0.000 2.694 415 S HA 0.409 5.008 4.470 0.214 0.000 0.278 415 S C 0.434 174.997 174.600 -0.061 0.000 1.152 415 S CA -0.341 57.833 58.200 -0.043 0.000 1.010 415 S CB 0.479 63.708 63.200 0.049 0.000 1.104 415 S HN 0.840 nan 8.310 nan 0.000 0.547 416 H N -1.644 117.233 119.070 -0.321 0.000 2.770 416 H HA -0.137 4.549 4.556 0.217 0.000 0.309 416 H C 0.472 175.687 175.328 -0.189 0.000 1.206 416 H CA 0.410 56.256 56.048 -0.337 0.000 1.147 416 H CB -2.711 26.619 29.762 -0.720 0.000 1.422 416 H HN 0.961 nan 8.280 nan 0.000 0.420 417 C N -1.029 118.215 119.300 -0.093 0.000 2.605 417 C HA 0.739 5.328 4.460 0.214 0.000 0.404 417 C C 1.701 176.650 174.990 -0.067 0.000 1.284 417 C CA 0.316 59.288 59.018 -0.077 0.000 2.199 417 C CB 0.583 28.248 27.740 -0.124 0.000 2.647 417 C HN 1.376 nan 8.230 nan 0.000 0.604 418 G N 2.026 110.772 108.800 -0.090 0.000 2.796 418 G HA2 -0.035 4.054 3.960 0.214 0.000 0.226 418 G HA3 -0.035 4.054 3.960 0.214 0.000 0.226 418 G C 0.323 175.165 174.900 -0.098 0.000 1.381 418 G CA 0.524 45.561 45.100 -0.105 0.000 0.867 418 G HN 2.381 nan 8.290 nan 0.000 0.552 419 V N -1.733 118.121 119.914 -0.101 0.000 2.913 419 V HA 0.106 4.355 4.120 0.214 0.000 0.260 419 V C 2.677 178.771 176.094 0.001 0.000 1.098 419 V CA 2.771 65.032 62.300 -0.065 0.000 1.121 419 V CB -0.365 31.415 31.823 -0.072 0.000 0.714 419 V HN 2.166 nan 8.190 nan 0.000 0.487 420 S N 1.523 117.224 115.700 0.001 0.000 2.603 420 S HA -0.019 4.579 4.470 0.214 0.000 0.229 420 S C 1.776 176.372 174.600 -0.007 0.000 0.972 420 S CA 1.000 59.206 58.200 0.011 0.000 0.935 420 S CB -1.046 62.162 63.200 0.012 0.000 0.769 420 S HN 0.920 nan 8.310 nan 0.000 0.536 421 I N -1.400 119.163 120.570 -0.011 0.000 2.614 421 I HA 0.297 4.595 4.170 0.214 0.000 0.258 421 I C 1.669 177.811 176.117 0.043 0.000 1.189 421 I CA 0.564 61.865 61.300 0.003 0.000 1.462 421 I CB -1.126 36.907 38.000 0.055 0.000 1.092 421 I HN 0.450 nan 8.210 nan 0.000 0.442 422 G N 1.834 110.663 108.800 0.048 0.000 2.552 422 G HA2 -0.368 3.721 3.960 0.214 0.000 0.267 422 G HA3 -0.368 3.721 3.960 0.214 0.000 0.267 422 G C 0.487 175.433 174.900 0.077 0.000 1.174 422 G CA 0.524 45.662 45.100 0.063 0.000 0.955 422 G HN 0.431 nan 8.290 nan 0.000 0.546 423 E N 1.038 121.286 120.200 0.079 0.000 2.268 423 E HA 0.103 4.581 4.350 0.214 0.000 0.195 423 E C 1.903 178.554 176.600 0.085 0.000 0.995 423 E CA 1.104 57.551 56.400 0.078 0.000 0.836 423 E CB -0.111 29.631 29.700 0.070 0.000 0.763 423 E HN 0.441 nan 8.360 nan 0.000 0.491 424 D N -0.241 120.221 120.400 0.103 0.000 2.219 424 D HA 0.028 4.797 4.640 0.214 0.000 0.205 424 D C 0.976 177.331 176.300 0.091 0.000 0.970 424 D CA 1.319 55.385 54.000 0.109 0.000 0.851 424 D CB -0.038 40.858 40.800 0.159 0.000 0.943 424 D HN 0.222 nan 8.370 nan 0.000 0.488 425 G N -0.077 108.772 108.800 0.081 0.000 2.710 425 G HA2 -0.172 3.916 3.960 0.214 0.000 0.668 425 G HA3 -0.172 3.916 3.960 0.214 0.000 0.668 425 G C -2.034 172.894 174.900 0.046 0.000 1.320 425 G CA -0.194 44.944 45.100 0.063 0.000 0.860 425 G HN -0.053 nan 8.290 nan 0.000 0.538 426 P HA -0.054 nan 4.420 nan 0.000 0.223 426 P C 1.956 179.266 177.300 0.016 0.000 1.151 426 P CA 2.073 65.172 63.100 -0.001 0.000 0.787 426 P CB -0.207 31.496 31.700 0.006 0.000 0.788 427 S N -0.338 115.394 115.700 0.053 0.000 2.419 427 S HA -0.161 4.437 4.470 0.214 0.000 0.233 427 S C 1.824 176.472 174.600 0.080 0.000 1.016 427 S CA 1.053 59.308 58.200 0.092 0.000 0.974 427 S CB -0.913 62.357 63.200 0.117 0.000 0.786 427 S HN 0.115 nan 8.310 nan 0.000 0.492 428 Q N 0.242 120.074 119.800 0.053 0.000 2.319 428 Q HA 0.433 4.902 4.340 0.214 0.000 0.202 428 Q C -0.074 175.912 176.000 -0.023 0.000 0.896 428 Q CA 0.169 55.975 55.803 0.004 0.000 0.942 428 Q CB 0.018 28.887 28.738 0.217 0.000 1.083 428 Q HN 0.606 nan 8.270 nan 0.000 0.510 429 M N 0.797 120.366 119.600 -0.051 0.000 2.105 429 M HA 0.380 4.988 4.480 0.214 0.000 0.350 429 M C -0.452 175.754 176.300 -0.156 0.000 1.308 429 M CA -0.618 54.628 55.300 -0.091 0.000 1.108 429 M CB 1.221 33.748 32.600 -0.122 0.000 1.622 429 M HN -0.032 nan 8.290 nan 0.000 0.468 430 A N 5.109 127.846 122.820 -0.138 0.000 2.396 430 A HA 0.493 4.941 4.320 0.214 0.000 0.279 430 A C 0.340 177.783 177.584 -0.234 0.000 1.165 430 A CA -0.286 51.665 52.037 -0.143 0.000 0.824 430 A CB -0.147 18.829 19.000 -0.040 0.000 1.100 430 A HN 1.048 nan 8.150 nan 0.000 0.516 431 L N 1.960 122.949 121.223 -0.391 0.000 3.217 431 L HA 0.225 4.694 4.340 0.214 0.000 0.288 431 L C 1.095 177.355 176.870 -1.016 0.000 1.202 431 L CA 0.120 54.481 54.840 -0.798 0.000 1.027 431 L CB 0.410 41.597 42.059 -1.453 0.000 1.427 431 L HN 0.812 nan 8.230 nan 0.000 0.600 432 E N -0.756 119.169 120.200 -0.459 0.000 2.676 432 E HA -0.012 4.466 4.350 0.214 0.000 0.225 432 E C 0.493 177.120 176.600 0.045 0.000 0.944 432 E CA 0.285 56.566 56.400 -0.199 0.000 1.156 432 E CB 0.057 29.728 29.700 -0.049 0.000 1.117 432 E HN 0.374 nan 8.360 nan 0.000 0.523 433 D N 1.820 122.267 120.400 0.079 0.000 2.178 433 D HA -0.133 4.636 4.640 0.214 0.000 0.202 433 D C 1.940 178.318 176.300 0.130 0.000 0.974 433 D CA 0.460 54.491 54.000 0.051 0.000 0.841 433 D CB -0.388 40.486 40.800 0.124 0.000 0.953 433 D HN 0.231 nan 8.370 nan 0.000 0.478 434 L N 0.654 122.021 121.223 0.240 0.000 2.093 434 L HA -0.016 4.453 4.340 0.214 0.000 0.208 434 L C 2.936 179.807 176.870 0.002 0.000 1.085 434 L CA 1.040 55.885 54.840 0.009 0.000 0.755 434 L CB -0.565 41.294 42.059 -0.334 0.000 0.904 434 L HN 0.025 nan 8.230 nan 0.000 0.435 435 A N 0.164 123.056 122.820 0.120 0.000 1.865 435 A HA -0.299 4.150 4.320 0.214 0.000 0.217 435 A C 2.373 179.910 177.584 -0.079 0.000 1.191 435 A CA 2.247 54.325 52.037 0.067 0.000 0.623 435 A CB -0.589 18.512 19.000 0.169 0.000 0.826 435 A HN 0.413 nan 8.150 nan 0.000 0.444 436 M N -1.815 117.638 119.600 -0.246 0.000 2.065 436 M HA -0.133 4.475 4.480 0.214 0.000 0.259 436 M C 1.914 177.896 176.300 -0.530 0.000 1.071 436 M CA 2.120 57.017 55.300 -0.672 0.000 1.109 436 M CB -0.240 31.744 32.600 -1.027 0.000 1.313 436 M HN 0.368 nan 8.290 nan 0.000 0.408 437 F N 0.063 119.792 119.950 -0.369 0.000 2.259 437 F HA -0.048 4.607 4.527 0.215 0.000 0.298 437 F C 2.375 178.102 175.800 -0.122 0.000 1.088 437 F CA 1.181 59.012 58.000 -0.282 0.000 1.358 437 F CB -0.393 38.360 39.000 -0.411 0.000 1.040 437 F HN 0.114 nan 8.300 nan 0.000 0.505 438 R N -0.151 120.389 120.500 0.068 0.000 2.127 438 R HA -0.142 4.327 4.340 0.214 0.000 0.238 438 R C 2.223 178.544 176.300 0.035 0.000 1.134 438 R CA 1.555 57.678 56.100 0.038 0.000 0.975 438 R CB -0.692 29.614 30.300 0.011 0.000 0.865 438 R HN 0.315 nan 8.270 nan 0.000 0.447 439 S N -0.150 115.569 115.700 0.031 0.000 2.607 439 S HA 0.051 4.650 4.470 0.214 0.000 0.224 439 S C 0.717 175.372 174.600 0.093 0.000 0.969 439 S CA -0.257 57.984 58.200 0.068 0.000 0.927 439 S CB 0.194 63.462 63.200 0.112 0.000 0.772 439 S HN -0.085 nan 8.310 nan 0.000 0.533 440 V N 4.229 124.194 119.914 0.085 0.000 2.432 440 V HA 0.276 4.525 4.120 0.214 0.000 0.271 440 V C -1.200 174.926 176.094 0.054 0.000 1.046 440 V CA -1.670 60.680 62.300 0.085 0.000 0.945 440 V CB 1.273 33.156 31.823 0.101 0.000 0.992 440 V HN 0.235 nan 8.190 nan 0.000 0.471 441 P HA -0.046 nan 4.420 nan 0.000 0.222 441 P C 1.101 178.410 177.300 0.014 0.000 1.153 441 P CA 0.954 64.066 63.100 0.020 0.000 0.798 441 P CB 0.101 31.806 31.700 0.009 0.000 0.796 442 T N -3.377 111.186 114.554 0.016 0.000 3.206 442 T HA 0.163 4.642 4.350 0.214 0.000 0.253 442 T C 0.735 175.443 174.700 0.013 0.000 1.042 442 T CA -0.415 61.691 62.100 0.009 0.000 0.931 442 T CB -0.860 68.010 68.868 0.005 0.000 1.029 442 T HN 0.099 nan 8.240 nan 0.000 0.564 443 S N 1.025 116.741 115.700 0.027 0.000 2.592 443 S HA 0.486 5.084 4.470 0.214 0.000 0.271 443 S C -0.211 174.376 174.600 -0.023 0.000 1.326 443 S CA -0.505 57.717 58.200 0.037 0.000 1.024 443 S CB 0.901 64.161 63.200 0.100 0.000 0.921 443 S HN 0.277 nan 8.310 nan 0.000 0.527 444 T N 2.286 116.805 114.554 -0.058 0.000 2.812 444 T HA 0.491 4.970 4.350 0.214 0.000 0.282 444 T C -0.862 173.682 174.700 -0.260 0.000 0.990 444 T CA -0.597 61.370 62.100 -0.222 0.000 0.960 444 T CB 1.269 69.963 68.868 -0.291 0.000 0.948 444 T HN 0.578 nan 8.240 nan 0.000 0.438 445 V N 4.602 124.328 119.914 -0.313 0.000 2.334 445 V HA 0.472 4.720 4.120 0.214 0.000 0.281 445 V C -0.810 175.049 176.094 -0.392 0.000 1.016 445 V CA -0.782 61.397 62.300 -0.202 0.000 0.832 445 V CB 0.200 32.011 31.823 -0.019 0.000 0.999 445 V HN 0.775 nan 8.190 nan 0.000 0.439 446 F N 4.610 124.385 119.950 -0.291 0.000 2.420 446 F HA 0.492 5.147 4.527 0.213 0.000 0.342 446 F C -0.224 175.396 175.800 -0.300 0.000 1.113 446 F CA -0.506 57.247 58.000 -0.412 0.000 1.059 446 F CB 1.353 40.093 39.000 -0.433 0.000 1.128 446 F HN 0.458 nan 8.300 nan 0.000 0.475 447 Y N 6.361 126.532 120.300 -0.214 0.000 2.681 447 Y HA 0.401 5.081 4.550 0.216 0.000 0.347 447 Y C -2.774 173.093 175.900 -0.054 0.000 1.029 447 Y CA -3.840 54.177 58.100 -0.139 0.000 1.279 447 Y CB 0.517 38.920 38.460 -0.095 0.000 1.096 447 Y HN 0.335 nan 8.280 nan 0.000 0.580 448 P HA 0.211 nan 4.420 nan 0.000 0.280 448 P C 0.043 177.444 177.300 0.169 0.000 1.244 448 P CA 0.073 63.280 63.100 0.179 0.000 0.784 448 P CB 1.821 33.581 31.700 0.100 0.000 0.913 449 S N 0.624 116.435 115.700 0.186 0.000 2.517 449 S HA 0.064 4.662 4.470 0.214 0.000 0.214 449 S C 0.499 175.254 174.600 0.257 0.000 0.991 449 S CA 0.188 58.489 58.200 0.168 0.000 0.906 449 S CB -0.175 63.069 63.200 0.074 0.000 0.789 449 S HN 0.719 nan 8.310 nan 0.000 0.513 450 D N -1.380 119.135 120.400 0.192 0.000 2.759 450 D HA 0.346 5.115 4.640 0.214 0.000 0.321 450 D C 1.134 177.401 176.300 -0.054 0.000 1.267 450 D CA -0.259 53.791 54.000 0.083 0.000 0.933 450 D CB 0.399 41.285 40.800 0.144 0.000 1.431 450 D HN -0.073 nan 8.370 nan 0.000 0.504 451 G N -0.342 108.300 108.800 -0.263 0.000 2.418 451 G HA2 -0.153 3.936 3.960 0.214 0.000 0.217 451 G HA3 -0.153 3.936 3.960 0.214 0.000 0.217 451 G C 1.451 176.196 174.900 -0.257 0.000 1.158 451 G CA 1.385 46.152 45.100 -0.554 0.000 0.771 451 G HN 0.291 nan 8.290 nan 0.000 0.545 452 V N 1.506 121.373 119.914 -0.078 0.000 2.307 452 V HA -0.111 4.137 4.120 0.214 0.000 0.245 452 V C 3.339 179.325 176.094 -0.179 0.000 1.045 452 V CA 2.031 64.377 62.300 0.077 0.000 1.024 452 V CB -0.878 31.064 31.823 0.198 0.000 0.651 452 V HN 0.468 nan 8.190 nan 0.000 0.449 453 A N -0.298 122.357 122.820 -0.275 0.000 1.940 453 A HA -0.233 4.215 4.320 0.214 0.000 0.219 453 A C 2.374 179.839 177.584 -0.198 0.000 1.176 453 A CA 2.511 54.196 52.037 -0.587 0.000 0.631 453 A CB -0.929 17.962 19.000 -0.180 0.000 0.814 453 A HN 0.532 nan 8.150 nan 0.000 0.446 454 T N -0.613 113.894 114.554 -0.078 0.000 2.708 454 T HA -0.150 4.328 4.350 0.214 0.000 0.266 454 T C 1.860 176.548 174.700 -0.021 0.000 1.037 454 T CA 1.550 63.639 62.100 -0.018 0.000 1.146 454 T CB -0.215 68.656 68.868 0.005 0.000 0.865 454 T HN 0.729 nan 8.240 nan 0.000 0.435 455 E N 0.703 120.898 120.200 -0.007 0.000 2.077 455 E HA -0.178 4.300 4.350 0.214 0.000 0.193 455 E C 2.069 178.637 176.600 -0.054 0.000 0.989 455 E CA 0.915 57.316 56.400 0.002 0.000 0.800 455 E CB 0.113 29.858 29.700 0.076 0.000 0.746 455 E HN 0.122 nan 8.360 nan 0.000 0.452 456 K N 0.259 120.587 120.400 -0.120 0.000 2.097 456 K HA -0.082 4.367 4.320 0.214 0.000 0.206 456 K C 2.005 178.585 176.600 -0.034 0.000 1.049 456 K CA 1.079 57.294 56.287 -0.119 0.000 0.933 456 K CB -0.516 31.772 32.500 -0.353 0.000 0.717 456 K HN 0.212 nan 8.250 nan 0.000 0.442 457 A N 1.175 123.971 122.820 -0.040 0.000 1.877 457 A HA -0.122 4.326 4.320 0.214 0.000 0.216 457 A C 2.520 179.833 177.584 -0.452 0.000 1.186 457 A CA 1.661 53.509 52.037 -0.315 0.000 0.620 457 A CB -0.751 18.054 19.000 -0.325 0.000 0.822 457 A HN 0.045 nan 8.150 nan 0.000 0.443 458 V N 0.154 119.963 119.914 -0.176 0.000 2.282 458 V HA -0.321 3.928 4.120 0.214 0.000 0.249 458 V C 2.549 178.635 176.094 -0.014 0.000 1.057 458 V CA 2.486 64.757 62.300 -0.049 0.000 1.032 458 V CB -0.785 30.985 31.823 -0.087 0.000 0.645 458 V HN 0.773 nan 8.190 nan 0.000 0.447 459 E N -0.091 120.084 120.200 -0.041 0.000 2.051 459 E HA -0.212 4.266 4.350 0.214 0.000 0.192 459 E C 2.265 178.886 176.600 0.034 0.000 0.991 459 E CA 1.423 57.826 56.400 0.005 0.000 0.799 459 E CB -0.139 29.563 29.700 0.004 0.000 0.748 459 E HN 0.559 nan 8.360 nan 0.000 0.449 460 L N 0.448 121.679 121.223 0.015 0.000 2.046 460 L HA -0.187 4.282 4.340 0.214 0.000 0.208 460 L C 2.675 179.594 176.870 0.080 0.000 1.077 460 L CA 1.170 56.068 54.840 0.097 0.000 0.747 460 L CB -0.452 41.757 42.059 0.250 0.000 0.896 460 L HN 0.222 nan 8.230 nan 0.000 0.432 461 A N -0.011 122.735 122.820 -0.124 0.000 1.908 461 A HA -0.217 4.232 4.320 0.214 0.000 0.218 461 A C 2.536 180.148 177.584 0.046 0.000 1.181 461 A CA 1.776 53.779 52.037 -0.056 0.000 0.627 461 A CB -0.831 18.033 19.000 -0.226 0.000 0.818 461 A HN 0.411 nan 8.150 nan 0.000 0.445 462 A N -0.102 122.822 122.820 0.174 0.000 1.986 462 A HA -0.191 4.258 4.320 0.214 0.000 0.220 462 A C 1.636 179.278 177.584 0.097 0.000 1.171 462 A CA 1.755 53.916 52.037 0.207 0.000 0.640 462 A CB -0.465 18.698 19.000 0.272 0.000 0.811 462 A HN 0.555 nan 8.150 nan 0.000 0.451 463 N N -0.385 118.368 118.700 0.088 0.000 2.251 463 N HA 0.066 4.935 4.740 0.214 0.000 0.217 463 N C -0.747 174.806 175.510 0.071 0.000 1.124 463 N CA 0.290 53.383 53.050 0.072 0.000 0.843 463 N CB 0.588 39.118 38.487 0.073 0.000 1.024 463 N HN 0.262 nan 8.380 nan 0.000 0.501 464 T N 0.942 115.542 114.554 0.076 0.000 2.792 464 T HA 0.303 4.781 4.350 0.214 0.000 0.280 464 T C 0.329 175.054 174.700 0.042 0.000 0.990 464 T CA -0.557 61.594 62.100 0.085 0.000 0.960 464 T CB 2.065 71.031 68.868 0.164 0.000 0.939 464 T HN -0.092 nan 8.240 nan 0.000 0.439 465 K N 1.668 122.085 120.400 0.027 0.000 2.219 465 K HA 0.567 5.016 4.320 0.214 0.000 0.258 465 K C 1.010 177.612 176.600 0.003 0.000 1.008 465 K CA 0.265 56.556 56.287 0.007 0.000 0.928 465 K CB 0.408 32.910 32.500 0.004 0.000 0.983 465 K HN 0.930 nan 8.250 nan 0.000 0.484 466 G N 0.539 109.334 108.800 -0.009 0.000 2.582 466 G HA2 -0.170 3.918 3.960 0.214 0.000 0.222 466 G HA3 -0.170 3.918 3.960 0.214 0.000 0.222 466 G C -1.013 173.881 174.900 -0.011 0.000 1.311 466 G CA -0.991 44.105 45.100 -0.006 0.000 0.915 466 G HN 0.385 nan 8.290 nan 0.000 0.528 467 I N 0.862 121.436 120.570 0.007 0.000 2.281 467 I HA 0.321 4.620 4.170 0.214 0.000 0.293 467 I C 0.686 176.815 176.117 0.020 0.000 1.085 467 I CA -0.569 60.740 61.300 0.016 0.000 1.257 467 I CB -0.129 37.914 38.000 0.071 0.000 1.430 467 I HN 0.559 nan 8.210 nan 0.000 0.489 468 C N 7.265 126.553 119.300 -0.019 0.000 2.325 468 C HA 0.401 4.989 4.460 0.214 0.000 0.347 468 C C 0.191 175.159 174.990 -0.036 0.000 1.263 468 C CA -0.532 58.506 59.018 0.032 0.000 1.806 468 C CB -0.087 27.694 27.740 0.068 0.000 2.405 468 C HN 0.558 nan 8.230 nan 0.000 0.537 469 F N 4.688 124.482 119.950 -0.261 0.000 2.469 469 F HA 0.765 5.421 4.527 0.215 0.000 0.332 469 F C -0.504 175.153 175.800 -0.239 0.000 1.103 469 F CA -1.488 56.185 58.000 -0.545 0.000 0.979 469 F CB 0.661 38.924 39.000 -1.230 0.000 1.137 469 F HN 0.465 nan 8.300 nan 0.000 0.463 470 I N 6.484 126.475 120.570 -0.964 0.000 2.410 470 I HA 0.399 4.697 4.170 0.214 0.000 0.286 470 I C -0.368 175.026 176.117 -1.205 0.000 1.009 470 I CA -0.780 60.028 61.300 -0.820 0.000 1.111 470 I CB 1.664 39.417 38.000 -0.412 0.000 1.262 470 I HN 0.497 nan 8.210 nan 0.000 0.443 471 R N 5.275 125.141 120.500 -1.057 0.000 2.196 471 R HA 0.392 4.861 4.340 0.214 0.000 0.340 471 R C -0.279 175.777 176.300 -0.407 0.000 1.043 471 R CA -0.158 55.451 56.100 -0.818 0.000 0.883 471 R CB 0.842 30.641 30.300 -0.835 0.000 1.078 471 R HN 0.793 nan 8.270 nan 0.000 0.462 472 T N -0.240 114.134 114.554 -0.300 0.000 2.948 472 T HA 0.615 5.093 4.350 0.214 0.000 0.285 472 T C -0.126 174.497 174.700 -0.127 0.000 1.019 472 T CA -0.701 61.306 62.100 -0.155 0.000 1.013 472 T CB 1.935 70.721 68.868 -0.136 0.000 1.117 472 T HN 0.353 nan 8.240 nan 0.000 0.533 473 S N -0.722 114.923 115.700 -0.093 0.000 2.632 473 S HA 0.522 5.120 4.470 0.214 0.000 0.289 473 S C 0.745 175.233 174.600 -0.187 0.000 1.115 473 S CA -1.043 57.089 58.200 -0.112 0.000 0.889 473 S CB 2.425 65.623 63.200 -0.003 0.000 1.116 473 S HN 0.845 nan 8.310 nan 0.000 0.486 474 R N 0.386 120.740 120.500 -0.245 0.000 2.128 474 R HA 0.172 4.641 4.340 0.214 0.000 0.211 474 R C -1.843 174.371 176.300 -0.144 0.000 1.067 474 R CA -0.054 55.881 56.100 -0.275 0.000 1.010 474 R CB -0.999 29.062 30.300 -0.398 0.000 0.922 474 R HN 0.390 nan 8.270 nan 0.000 0.457 475 P HA -0.009 nan 4.420 nan 0.000 0.269 475 P C -1.303 175.927 177.300 -0.118 0.000 1.209 475 P CA 0.491 63.536 63.100 -0.092 0.000 0.776 475 P CB 0.650 32.302 31.700 -0.081 0.000 0.876 476 E N 2.341 122.475 120.200 -0.110 0.000 1.856 476 E HA 0.101 4.580 4.350 0.214 0.000 0.263 476 E C -0.079 176.411 176.600 -0.182 0.000 1.137 476 E CA -0.253 56.067 56.400 -0.133 0.000 1.007 476 E CB -0.233 29.410 29.700 -0.095 0.000 1.117 476 E HN 0.363 nan 8.360 nan 0.000 0.438 477 N N 1.203 119.736 118.700 -0.278 0.000 2.445 477 N HA 0.210 5.079 4.740 0.214 0.000 0.264 477 N C -0.053 175.251 175.510 -0.342 0.000 1.227 477 N CA -0.271 52.501 53.050 -0.463 0.000 0.963 477 N CB 1.022 38.882 38.487 -1.045 0.000 1.188 477 N HN 0.339 nan 8.380 nan 0.000 0.491 478 A N 1.165 123.823 122.820 -0.269 0.000 2.466 478 A HA 0.145 4.593 4.320 0.214 0.000 0.238 478 A C 0.569 178.132 177.584 -0.036 0.000 1.074 478 A CA -0.187 51.795 52.037 -0.092 0.000 0.774 478 A CB -0.019 18.979 19.000 -0.005 0.000 1.015 478 A HN 0.528 nan 8.150 nan 0.000 0.498 479 I N 2.350 122.901 120.570 -0.031 0.000 2.556 479 I HA 0.025 4.324 4.170 0.214 0.000 0.284 479 I C 1.128 177.258 176.117 0.021 0.000 1.114 479 I CA 0.651 61.953 61.300 0.003 0.000 1.418 479 I CB 0.523 38.536 38.000 0.022 0.000 1.394 479 I HN 0.766 nan 8.210 nan 0.000 0.552 480 I N 2.935 123.499 120.570 -0.011 0.000 4.456 480 I HA 0.192 4.491 4.170 0.214 0.000 0.329 480 I C -0.203 175.796 176.117 -0.197 0.000 1.313 480 I CA -0.206 61.008 61.300 -0.143 0.000 1.205 480 I CB 0.222 38.045 38.000 -0.295 0.000 1.179 480 I HN 0.188 nan 8.210 nan 0.000 0.419 481 Y N 3.068 123.421 120.300 0.088 0.000 2.323 481 Y HA 0.435 5.114 4.550 0.214 0.000 0.331 481 Y C 0.474 176.435 175.900 0.102 0.000 1.092 481 Y CA -0.913 57.254 58.100 0.111 0.000 1.150 481 Y CB 0.376 38.971 38.460 0.225 0.000 1.200 481 Y HN 0.009 nan 8.280 nan 0.000 0.472 482 N N 2.669 121.521 118.700 0.253 0.000 2.454 482 N HA -0.078 4.791 4.740 0.214 0.000 0.254 482 N C 0.797 176.418 175.510 0.185 0.000 1.228 482 N CA 0.160 53.309 53.050 0.166 0.000 0.900 482 N CB 0.548 39.098 38.487 0.105 0.000 1.089 482 N HN 0.701 nan 8.380 nan 0.000 0.449 483 N N 1.575 120.360 118.700 0.142 0.000 2.184 483 N HA -0.192 4.677 4.740 0.214 0.000 0.190 483 N C 0.774 176.342 175.510 0.097 0.000 1.011 483 N CA 1.132 54.254 53.050 0.120 0.000 0.867 483 N CB -0.196 38.333 38.487 0.070 0.000 0.993 483 N HN 0.641 nan 8.380 nan 0.000 0.433 484 N N 0.548 119.294 118.700 0.077 0.000 2.270 484 N HA -0.033 4.835 4.740 0.214 0.000 0.198 484 N C -0.018 175.515 175.510 0.038 0.000 1.117 484 N CA -0.066 53.013 53.050 0.049 0.000 0.845 484 N CB -0.196 38.307 38.487 0.026 0.000 0.980 484 N HN 0.116 nan 8.380 nan 0.000 0.486 485 E N 1.291 121.528 120.200 0.063 0.000 2.415 485 E HA -0.011 4.467 4.350 0.214 0.000 0.263 485 E C -0.994 175.556 176.600 -0.082 0.000 0.995 485 E CA -0.102 56.273 56.400 -0.041 0.000 0.915 485 E CB 0.329 30.005 29.700 -0.039 0.000 0.951 485 E HN 0.192 nan 8.360 nan 0.000 0.449 486 D N 3.030 123.310 120.400 -0.200 0.000 2.302 486 D HA 0.266 5.034 4.640 0.214 0.000 0.248 486 D C -1.233 174.823 176.300 -0.407 0.000 1.094 486 D CA -0.045 53.859 54.000 -0.160 0.000 0.897 486 D CB 0.350 41.074 40.800 -0.127 0.000 1.200 486 D HN 0.292 nan 8.370 nan 0.000 0.429 487 F N 1.941 121.730 119.950 -0.268 0.000 2.551 487 F HA 0.446 5.103 4.527 0.215 0.000 0.316 487 F C 0.080 175.765 175.800 -0.193 0.000 1.089 487 F CA -0.780 56.953 58.000 -0.445 0.000 0.915 487 F CB 2.006 40.515 39.000 -0.819 0.000 1.186 487 F HN 0.113 nan 8.300 nan 0.000 0.456 488 Q N 1.460 121.301 119.800 0.069 0.000 2.421 488 Q HA 0.425 4.893 4.340 0.214 0.000 0.280 488 Q C -0.968 175.261 176.000 0.382 0.000 1.085 488 Q CA -1.036 54.890 55.803 0.204 0.000 0.807 488 Q CB 2.865 31.658 28.738 0.093 0.000 1.405 488 Q HN 0.393 nan 8.270 nan 0.000 0.419 489 V N 1.133 121.252 119.914 0.342 0.000 2.694 489 V HA 0.193 4.442 4.120 0.214 0.000 0.306 489 V C 1.446 177.614 176.094 0.123 0.000 1.054 489 V CA 1.974 64.396 62.300 0.204 0.000 1.161 489 V CB 0.193 32.074 31.823 0.096 0.000 0.916 489 V HN 1.056 nan 8.190 nan 0.000 0.490 490 G N 3.360 112.202 108.800 0.070 0.000 2.162 490 G HA2 -0.277 3.811 3.960 0.214 0.000 0.260 490 G HA3 -0.277 3.811 3.960 0.214 0.000 0.260 490 G C 0.214 175.162 174.900 0.079 0.000 0.976 490 G CA 0.506 45.633 45.100 0.045 0.000 0.655 490 G HN 0.828 nan 8.290 nan 0.000 0.533 491 Q N 0.281 120.171 119.800 0.149 0.000 2.341 491 Q HA 0.714 5.183 4.340 0.214 0.000 0.268 491 Q C 0.362 176.440 176.000 0.131 0.000 1.013 491 Q CA 0.045 55.905 55.803 0.096 0.000 0.798 491 Q CB 1.187 29.942 28.738 0.028 0.000 1.253 491 Q HN 0.737 nan 8.270 nan 0.000 0.457 492 A N 3.997 126.865 122.820 0.081 0.000 2.240 492 A HA 0.633 5.082 4.320 0.214 0.000 0.292 492 A C -0.727 176.872 177.584 0.024 0.000 1.121 492 A CA -0.427 51.667 52.037 0.094 0.000 0.851 492 A CB 0.761 19.803 19.000 0.069 0.000 1.167 492 A HN 0.680 nan 8.150 nan 0.000 0.503 493 K N 0.407 120.844 120.400 0.061 0.000 2.471 493 K HA 0.422 4.871 4.320 0.214 0.000 0.252 493 K C -1.540 175.092 176.600 0.052 0.000 0.938 493 K CA -0.582 55.731 56.287 0.044 0.000 0.796 493 K CB 1.927 34.506 32.500 0.131 0.000 1.161 493 K HN 0.354 nan 8.250 nan 0.000 0.425 494 V N 3.389 123.312 119.914 0.015 0.000 2.427 494 V HA 0.026 4.274 4.120 0.214 0.000 0.268 494 V C 1.358 177.449 176.094 -0.006 0.000 1.046 494 V CA -0.217 62.083 62.300 0.000 0.000 0.970 494 V CB 0.740 32.556 31.823 -0.011 0.000 1.001 494 V HN 0.671 nan 8.190 nan 0.000 0.476 495 V N 2.988 122.883 119.914 -0.031 0.000 3.643 495 V HA 0.496 4.745 4.120 0.214 0.000 0.280 495 V C 0.060 176.107 176.094 -0.079 0.000 1.351 495 V CA 0.238 62.492 62.300 -0.076 0.000 1.073 495 V CB 0.484 32.212 31.823 -0.159 0.000 0.863 495 V HN 0.536 nan 8.190 nan 0.000 0.436 496 L N 1.932 123.121 121.223 -0.057 0.000 2.493 496 L HA 0.779 5.247 4.340 0.214 0.000 0.265 496 L C -1.032 175.818 176.870 -0.033 0.000 0.954 496 L CA -0.372 54.440 54.840 -0.047 0.000 0.844 496 L CB 2.023 44.051 42.059 -0.052 0.000 1.302 496 L HN 0.568 nan 8.230 nan 0.000 0.405 497 K N 2.154 122.538 120.400 -0.027 0.000 2.607 497 K HA 0.901 5.350 4.320 0.214 0.000 0.287 497 K C -1.520 175.070 176.600 -0.017 0.000 0.996 497 K CA -0.302 55.973 56.287 -0.020 0.000 0.876 497 K CB 1.820 34.309 32.500 -0.018 0.000 1.496 497 K HN 0.651 nan 8.250 nan 0.000 0.415 498 S N -0.171 115.520 115.700 -0.014 0.000 2.880 498 S HA 0.451 5.049 4.470 0.214 0.000 0.308 498 S C -0.154 174.440 174.600 -0.009 0.000 1.195 498 S CA -0.869 57.324 58.200 -0.011 0.000 0.866 498 S CB 1.372 64.566 63.200 -0.010 0.000 1.254 498 S HN 0.558 nan 8.310 nan 0.000 0.571 499 K N 0.388 120.783 120.400 -0.008 0.000 2.356 499 K HA 0.216 4.665 4.320 0.214 0.000 0.195 499 K C 0.168 176.765 176.600 -0.005 0.000 1.037 499 K CA 0.942 57.225 56.287 -0.007 0.000 1.014 499 K CB -0.373 32.123 32.500 -0.006 0.000 0.815 499 K HN 0.772 nan 8.250 nan 0.000 0.507 500 D N 1.062 121.459 120.400 -0.005 0.000 2.755 500 D HA 0.029 4.797 4.640 0.214 0.000 0.257 500 D C -0.902 175.396 176.300 -0.004 0.000 1.291 500 D CA -0.257 53.740 54.000 -0.004 0.000 0.836 500 D CB 0.192 40.990 40.800 -0.004 0.000 1.059 500 D HN -0.191 nan 8.370 nan 0.000 0.486 501 D N 1.060 121.457 120.400 -0.005 0.000 2.312 501 D HA 0.065 4.833 4.640 0.214 0.000 0.252 501 D C 1.186 177.485 176.300 -0.002 0.000 1.150 501 D CA -0.112 53.886 54.000 -0.005 0.000 0.870 501 D CB 1.676 42.472 40.800 -0.007 0.000 1.153 501 D HN 0.173 nan 8.370 nan 0.000 0.457 502 Q N 0.822 120.622 119.800 -0.001 0.000 2.187 502 Q HA 0.071 4.540 4.340 0.214 0.000 0.199 502 Q C 0.433 176.436 176.000 0.003 0.000 0.957 502 Q CA 0.494 56.298 55.803 0.002 0.000 0.857 502 Q CB 0.577 29.317 28.738 0.003 0.000 0.929 502 Q HN 0.351 nan 8.270 nan 0.000 0.453 503 V N -0.289 119.626 119.914 0.002 0.000 3.000 503 V HA 0.289 4.537 4.120 0.214 0.000 0.300 503 V C -1.389 174.705 176.094 0.000 0.000 1.251 503 V CA -0.568 61.734 62.300 0.004 0.000 0.972 503 V CB 2.417 34.245 31.823 0.009 0.000 1.065 503 V HN -0.006 nan 8.190 nan 0.000 0.431 504 T N 5.849 120.403 114.554 -0.000 0.000 2.739 504 T HA 0.440 4.919 4.350 0.214 0.000 0.298 504 T C -0.208 174.490 174.700 -0.003 0.000 0.929 504 T CA -0.027 62.070 62.100 -0.004 0.000 1.014 504 T CB 0.627 69.492 68.868 -0.005 0.000 0.914 504 T HN 0.630 nan 8.240 nan 0.000 0.509 505 V N 6.148 126.058 119.914 -0.007 0.000 2.432 505 V HA 0.390 4.639 4.120 0.214 0.000 0.275 505 V C 0.297 176.380 176.094 -0.018 0.000 1.043 505 V CA -0.629 61.666 62.300 -0.007 0.000 0.925 505 V CB 0.845 32.664 31.823 -0.008 0.000 0.985 505 V HN 0.770 nan 8.190 nan 0.000 0.466 506 I N 4.507 125.066 120.570 -0.018 0.000 2.355 506 I HA 0.686 4.985 4.170 0.214 0.000 0.288 506 I C 0.677 176.770 176.117 -0.039 0.000 0.999 506 I CA 0.036 61.318 61.300 -0.029 0.000 1.163 506 I CB 1.580 39.563 38.000 -0.029 0.000 1.316 506 I HN 0.753 nan 8.210 nan 0.000 0.454 507 G N 4.238 112.999 108.800 -0.065 0.000 2.730 507 G HA2 0.908 4.996 3.960 0.214 0.000 0.289 507 G HA3 0.908 4.996 3.960 0.214 0.000 0.289 507 G C -1.758 173.041 174.900 -0.168 0.000 1.341 507 G CA -0.696 44.349 45.100 -0.091 0.000 0.932 507 G HN 0.749 nan 8.290 nan 0.000 0.481 508 A N -1.428 121.229 122.820 -0.273 0.000 2.589 508 A HA 0.893 5.342 4.320 0.214 0.000 0.296 508 A C 0.723 177.898 177.584 -0.681 0.000 1.062 508 A CA 0.566 52.261 52.037 -0.571 0.000 0.686 508 A CB 0.978 19.441 19.000 -0.896 0.000 1.282 508 A HN 2.641 nan 8.150 nan 0.000 0.404 509 G N 0.180 108.624 108.800 -0.593 0.000 2.672 509 G HA2 -0.172 3.916 3.960 0.214 0.000 0.324 509 G HA3 -0.172 3.916 3.960 0.214 0.000 0.324 509 G C 1.478 176.434 174.900 0.093 0.000 1.286 509 G CA 1.687 46.725 45.100 -0.104 0.000 1.004 509 G HN 2.103 nan 8.290 nan 0.000 0.548 510 V N 1.757 121.745 119.914 0.123 0.000 2.407 510 V HA -0.117 4.132 4.120 0.214 0.000 0.248 510 V C 3.307 179.460 176.094 0.098 0.000 1.055 510 V CA 4.202 66.576 62.300 0.123 0.000 1.049 510 V CB -0.887 30.981 31.823 0.075 0.000 0.662 510 V HN 1.526 nan 8.190 nan 0.000 0.455 511 T N -2.218 112.361 114.554 0.041 0.000 2.995 511 T HA -0.132 4.347 4.350 0.214 0.000 0.269 511 T C 1.831 176.510 174.700 -0.034 0.000 1.091 511 T CA 1.448 63.556 62.100 0.013 0.000 1.128 511 T CB -0.330 68.546 68.868 0.014 0.000 0.891 511 T HN 0.396 nan 8.240 nan 0.000 0.492 512 L N 0.980 122.147 121.223 -0.094 0.000 2.017 512 L HA -0.060 4.408 4.340 0.214 0.000 0.208 512 L C 2.706 179.435 176.870 -0.234 0.000 1.073 512 L CA 1.799 56.523 54.840 -0.194 0.000 0.745 512 L CB -0.595 41.290 42.059 -0.289 0.000 0.894 512 L HN 0.347 nan 8.230 nan 0.000 0.432 513 H N -0.968 118.070 119.070 -0.054 0.000 2.428 513 H HA -0.019 4.665 4.556 0.214 0.000 0.296 513 H C 2.003 177.312 175.328 -0.031 0.000 1.062 513 H CA 1.143 57.163 56.048 -0.046 0.000 1.350 513 H CB 0.209 29.944 29.762 -0.045 0.000 1.403 513 H HN 0.391 nan 8.280 nan 0.000 0.533 514 E N 1.011 121.259 120.200 0.079 0.000 2.110 514 E HA -0.080 4.398 4.350 0.214 0.000 0.193 514 E C 2.395 179.002 176.600 0.012 0.000 0.988 514 E CA 0.832 57.258 56.400 0.043 0.000 0.804 514 E CB -0.190 29.535 29.700 0.042 0.000 0.745 514 E HN 0.408 nan 8.360 nan 0.000 0.458 515 A N 1.131 123.943 122.820 -0.013 0.000 1.873 515 A HA -0.109 4.340 4.320 0.214 0.000 0.215 515 A C 2.406 179.970 177.584 -0.033 0.000 1.186 515 A CA 0.988 53.010 52.037 -0.025 0.000 0.616 515 A CB -0.718 18.257 19.000 -0.042 0.000 0.823 515 A HN 0.184 nan 8.150 nan 0.000 0.442 516 L N -0.658 120.532 121.223 -0.056 0.000 2.079 516 L HA -0.229 4.240 4.340 0.214 0.000 0.210 516 L C 3.047 179.906 176.870 -0.019 0.000 1.081 516 L CA 1.155 55.964 54.840 -0.052 0.000 0.752 516 L CB -0.575 41.434 42.059 -0.084 0.000 0.896 516 L HN 0.442 nan 8.230 nan 0.000 0.433 517 A N -0.076 122.744 122.820 -0.001 0.000 1.930 517 A HA -0.092 4.357 4.320 0.214 0.000 0.217 517 A C 2.555 180.141 177.584 0.004 0.000 1.175 517 A CA 1.500 53.541 52.037 0.007 0.000 0.627 517 A CB -0.588 18.424 19.000 0.019 0.000 0.815 517 A HN 0.389 nan 8.150 nan 0.000 0.443 518 A N 0.125 122.946 122.820 0.003 0.000 1.877 518 A HA 0.131 4.579 4.320 0.214 0.000 0.216 518 A C 2.511 180.095 177.584 -0.001 0.000 1.186 518 A CA 2.098 54.137 52.037 0.003 0.000 0.620 518 A CB -1.119 17.885 19.000 0.006 0.000 0.822 518 A HN 1.131 nan 8.150 nan 0.000 0.443 519 A N -0.417 122.398 122.820 -0.008 0.000 1.958 519 A HA -0.244 4.204 4.320 0.214 0.000 0.221 519 A C 1.970 179.549 177.584 -0.009 0.000 1.178 519 A CA 2.399 54.429 52.037 -0.011 0.000 0.642 519 A CB -0.473 18.515 19.000 -0.020 0.000 0.816 519 A HN 0.557 nan 8.150 nan 0.000 0.453 520 E N 0.006 120.202 120.200 -0.007 0.000 2.072 520 E HA -0.044 4.435 4.350 0.214 0.000 0.190 520 E C 1.845 178.444 176.600 -0.002 0.000 0.982 520 E CA 0.980 57.377 56.400 -0.005 0.000 0.803 520 E CB -0.363 29.334 29.700 -0.004 0.000 0.755 520 E HN 0.610 nan 8.360 nan 0.000 0.453 521 L N -0.090 121.133 121.223 0.000 0.000 2.131 521 L HA -0.122 4.346 4.340 0.214 0.000 0.210 521 L C 2.340 179.210 176.870 0.001 0.000 1.092 521 L CA 0.785 55.626 54.840 0.002 0.000 0.759 521 L CB -0.296 41.766 42.059 0.004 0.000 0.903 521 L HN 0.199 nan 8.230 nan 0.000 0.435 522 L N -0.789 120.434 121.223 0.000 0.000 2.209 522 L HA -0.092 4.377 4.340 0.214 0.000 0.207 522 L C 2.519 179.388 176.870 -0.001 0.000 1.094 522 L CA 0.763 55.603 54.840 0.000 0.000 0.790 522 L CB -0.230 41.829 42.059 0.000 0.000 0.932 522 L HN 0.152 nan 8.230 nan 0.000 0.447 523 K N 0.362 120.760 120.400 -0.003 0.000 2.147 523 K HA -0.200 4.249 4.320 0.214 0.000 0.205 523 K C 1.997 178.596 176.600 -0.002 0.000 1.049 523 K CA 1.118 57.402 56.287 -0.004 0.000 0.936 523 K CB -0.020 32.477 32.500 -0.006 0.000 0.722 523 K HN 0.150 nan 8.250 nan 0.000 0.446 524 K N 1.117 121.516 120.400 -0.002 0.000 2.173 524 K HA -0.186 4.263 4.320 0.214 0.000 0.207 524 K C 0.831 177.431 176.600 -0.000 0.000 1.046 524 K CA 1.575 57.862 56.287 -0.001 0.000 0.929 524 K CB 0.065 32.565 32.500 0.000 0.000 0.720 524 K HN 0.250 nan 8.250 nan 0.000 0.453 525 E N -0.104 120.096 120.200 0.000 0.000 2.496 525 E HA 0.108 4.586 4.350 0.214 0.000 0.200 525 E C -0.650 175.950 176.600 0.000 0.000 1.016 525 E CA -0.123 56.278 56.400 0.001 0.000 0.962 525 E CB 0.562 30.263 29.700 0.002 0.000 1.071 525 E HN 0.089 nan 8.360 nan 0.000 0.457 526 K N 0.199 120.599 120.400 -0.001 0.000 3.209 526 K HA -0.209 4.239 4.320 0.214 0.000 0.289 526 K C -0.374 176.226 176.600 -0.001 0.000 1.191 526 K CA 0.593 56.879 56.287 -0.001 0.000 0.851 526 K CB -1.713 30.786 32.500 -0.001 0.000 1.242 526 K HN 0.264 nan 8.250 nan 0.000 0.480 527 I N 1.893 122.463 120.570 -0.001 0.000 2.304 527 I HA 0.114 4.412 4.170 0.214 0.000 0.291 527 I C 0.204 176.320 176.117 -0.002 0.000 1.018 527 I CA -0.717 60.583 61.300 -0.000 0.000 1.260 527 I CB 0.894 38.895 38.000 0.001 0.000 1.390 527 I HN 0.042 nan 8.210 nan 0.000 0.475 528 N N 7.424 126.122 118.700 -0.003 0.000 2.473 528 N HA 0.620 5.489 4.740 0.214 0.000 0.291 528 N C -0.746 174.761 175.510 -0.006 0.000 1.083 528 N CA -0.379 52.667 53.050 -0.006 0.000 0.951 528 N CB 1.515 39.998 38.487 -0.007 0.000 1.164 528 N HN 0.480 nan 8.380 nan 0.000 0.480 529 I N -2.067 118.498 120.570 -0.009 0.000 2.582 529 I HA 0.554 4.853 4.170 0.214 0.000 0.292 529 I C -0.069 176.040 176.117 -0.014 0.000 1.066 529 I CA -1.134 60.160 61.300 -0.009 0.000 1.053 529 I CB 2.310 40.306 38.000 -0.008 0.000 1.241 529 I HN 0.164 nan 8.210 nan 0.000 0.421 530 R N 4.093 124.586 120.500 -0.013 0.000 2.389 530 R HA 0.568 5.036 4.340 0.214 0.000 0.295 530 R C -1.230 175.056 176.300 -0.022 0.000 1.075 530 R CA -0.313 55.776 56.100 -0.017 0.000 1.005 530 R CB 1.141 31.433 30.300 -0.013 0.000 0.987 530 R HN 0.668 nan 8.270 nan 0.000 0.452 531 V N 6.809 126.705 119.914 -0.032 0.000 2.417 531 V HA 0.384 4.633 4.120 0.214 0.000 0.291 531 V C -0.335 175.736 176.094 -0.038 0.000 1.024 531 V CA -0.769 61.506 62.300 -0.042 0.000 0.861 531 V CB 1.437 33.223 31.823 -0.062 0.000 0.985 531 V HN 0.669 nan 8.190 nan 0.000 0.436 532 L N 3.738 124.943 121.223 -0.030 0.000 2.385 532 L HA 0.720 5.189 4.340 0.214 0.000 0.273 532 L C -1.214 175.651 176.870 -0.008 0.000 0.990 532 L CA -0.350 54.483 54.840 -0.011 0.000 0.821 532 L CB 2.132 44.188 42.059 -0.006 0.000 1.279 532 L HN 0.678 nan 8.230 nan 0.000 0.412 533 D N 5.375 125.796 120.400 0.034 0.000 2.414 533 D HA 0.427 5.196 4.640 0.214 0.000 0.232 533 D C -2.118 174.251 176.300 0.115 0.000 1.070 533 D CA -2.110 51.929 54.000 0.065 0.000 0.839 533 D CB 2.286 43.185 40.800 0.166 0.000 1.079 533 D HN 0.237 nan 8.370 nan 0.000 0.521 534 P HA 0.096 nan 4.420 nan 0.000 0.225 534 P C 0.566 177.987 177.300 0.202 0.000 1.156 534 P CA 0.179 63.332 63.100 0.088 0.000 0.787 534 P CB 0.098 31.810 31.700 0.020 0.000 0.802 535 F N -1.219 118.773 119.950 0.071 0.000 2.547 535 F HA -0.320 4.337 4.527 0.215 0.000 0.714 535 F C -0.072 175.787 175.800 0.098 0.000 0.486 535 F CA 2.137 60.218 58.000 0.134 0.000 0.738 535 F CB -1.730 37.411 39.000 0.236 0.000 1.612 535 F HN 0.010 nan 8.300 nan 0.000 0.270 536 T N 1.119 115.557 114.554 -0.193 0.000 2.795 536 T HA 0.584 5.063 4.350 0.214 0.000 0.282 536 T C 1.018 175.634 174.700 -0.140 0.000 0.980 536 T CA -0.346 61.558 62.100 -0.327 0.000 1.012 536 T CB 1.700 70.298 68.868 -0.449 0.000 0.936 536 T HN 0.346 nan 8.240 nan 0.000 0.457 537 I N 0.757 121.249 120.570 -0.129 0.000 2.584 537 I HA 0.223 4.522 4.170 0.214 0.000 0.255 537 I C 1.097 177.166 176.117 -0.080 0.000 1.145 537 I CA 0.944 62.207 61.300 -0.062 0.000 1.462 537 I CB -0.749 37.244 38.000 -0.012 0.000 1.102 537 I HN 0.737 nan 8.210 nan 0.000 0.433 538 K N 2.841 123.164 120.400 -0.128 0.000 2.565 538 K HA 0.365 4.813 4.320 0.214 0.000 0.249 538 K C -2.818 173.670 176.600 -0.187 0.000 0.958 538 K CA -1.634 54.585 56.287 -0.114 0.000 0.806 538 K CB 2.873 35.328 32.500 -0.075 0.000 1.194 538 K HN -0.216 nan 8.250 nan 0.000 0.434 539 P HA 0.084 nan 4.420 nan 0.000 0.274 539 P C -0.905 176.356 177.300 -0.066 0.000 1.231 539 P CA -0.691 62.361 63.100 -0.080 0.000 0.790 539 P CB 0.975 32.640 31.700 -0.057 0.000 0.951 540 L N 2.264 123.462 121.223 -0.041 0.000 2.334 540 L HA 0.331 4.800 4.340 0.214 0.000 0.277 540 L C 0.348 177.212 176.870 -0.010 0.000 1.075 540 L CA -0.134 54.690 54.840 -0.027 0.000 0.804 540 L CB 0.409 42.452 42.059 -0.027 0.000 1.174 540 L HN 0.238 nan 8.230 nan 0.000 0.438 541 D N 3.687 124.090 120.400 0.004 0.000 2.508 541 D HA 0.054 4.823 4.640 0.214 0.000 0.224 541 D C 1.213 177.514 176.300 0.002 0.000 1.171 541 D CA 0.196 54.202 54.000 0.010 0.000 1.006 541 D CB 0.215 41.030 40.800 0.025 0.000 1.073 541 D HN 0.558 nan 8.370 nan 0.000 0.513 542 R N 3.004 123.502 120.500 -0.003 0.000 2.073 542 R HA -0.159 4.310 4.340 0.214 0.000 0.234 542 R C 1.888 178.186 176.300 -0.004 0.000 1.134 542 R CA 1.249 57.346 56.100 -0.005 0.000 0.952 542 R CB 0.125 30.422 30.300 -0.006 0.000 0.850 542 R HN 0.238 nan 8.270 nan 0.000 0.433 543 K N 0.300 120.699 120.400 -0.003 0.000 2.020 543 K HA -0.206 4.243 4.320 0.214 0.000 0.212 543 K C 2.102 178.700 176.600 -0.004 0.000 1.050 543 K CA 1.763 58.048 56.287 -0.003 0.000 0.929 543 K CB -0.283 32.215 32.500 -0.003 0.000 0.714 543 K HN 0.151 nan 8.250 nan 0.000 0.443 544 L N 1.245 122.466 121.223 -0.003 0.000 2.083 544 L HA -0.085 4.383 4.340 0.214 0.000 0.209 544 L C 1.956 178.824 176.870 -0.003 0.000 1.083 544 L CA 1.457 56.295 54.840 -0.004 0.000 0.752 544 L CB -0.250 41.808 42.059 -0.003 0.000 0.899 544 L HN 0.291 nan 8.230 nan 0.000 0.433 545 I N -1.344 119.224 120.570 -0.003 0.000 2.202 545 I HA -0.325 3.974 4.170 0.214 0.000 0.242 545 I C 2.332 178.446 176.117 -0.005 0.000 1.091 545 I CA 1.237 62.535 61.300 -0.005 0.000 1.368 545 I CB -0.250 37.746 38.000 -0.007 0.000 1.058 545 I HN 0.216 nan 8.210 nan 0.000 0.410 546 L N 0.221 121.442 121.223 -0.004 0.000 2.012 546 L HA -0.280 4.189 4.340 0.214 0.000 0.210 546 L C 2.201 179.069 176.870 -0.003 0.000 1.073 546 L CA 1.403 56.241 54.840 -0.004 0.000 0.748 546 L CB -0.759 41.298 42.059 -0.003 0.000 0.891 546 L HN 0.287 nan 8.230 nan 0.000 0.431 547 D N -0.428 119.969 120.400 -0.004 0.000 2.117 547 D HA -0.142 4.626 4.640 0.214 0.000 0.197 547 D C 2.366 178.663 176.300 -0.005 0.000 0.987 547 D CA 1.609 55.606 54.000 -0.005 0.000 0.829 547 D CB -0.154 40.642 40.800 -0.006 0.000 0.961 547 D HN 0.248 nan 8.370 nan 0.000 0.460 548 S N 0.892 116.589 115.700 -0.006 0.000 2.368 548 S HA -0.126 4.473 4.470 0.214 0.000 0.225 548 S C 2.169 176.766 174.600 -0.004 0.000 1.030 548 S CA 1.128 59.324 58.200 -0.006 0.000 0.999 548 S CB -0.284 62.912 63.200 -0.007 0.000 0.844 548 S HN 0.376 nan 8.310 nan 0.000 0.459 549 A N 2.216 125.034 122.820 -0.003 0.000 1.898 549 A HA -0.073 4.375 4.320 0.214 0.000 0.216 549 A C 2.194 179.778 177.584 -0.001 0.000 1.181 549 A CA 1.104 53.140 52.037 -0.001 0.000 0.620 549 A CB -0.464 18.536 19.000 -0.001 0.000 0.819 549 A HN 0.409 nan 8.150 nan 0.000 0.442 550 R N -0.525 119.974 120.500 -0.001 0.000 2.152 550 R HA -0.060 4.409 4.340 0.214 0.000 0.232 550 R C 2.197 178.496 176.300 -0.002 0.000 1.117 550 R CA 1.073 57.173 56.100 -0.001 0.000 0.981 550 R CB -0.376 29.923 30.300 -0.002 0.000 0.870 550 R HN 0.506 nan 8.270 nan 0.000 0.451 551 A N 0.727 123.545 122.820 -0.003 0.000 2.119 551 A HA -0.053 4.396 4.320 0.214 0.000 0.216 551 A C 1.461 179.043 177.584 -0.003 0.000 1.152 551 A CA 1.219 53.254 52.037 -0.003 0.000 0.708 551 A CB -0.032 18.965 19.000 -0.005 0.000 0.805 551 A HN 0.362 nan 8.150 nan 0.000 0.460 552 T N -3.612 110.940 114.554 -0.002 0.000 3.308 552 T HA 0.446 4.924 4.350 0.214 0.000 0.270 552 T C 0.082 174.783 174.700 0.002 0.000 0.992 552 T CA -0.204 61.895 62.100 -0.001 0.000 0.931 552 T CB -0.418 68.449 68.868 -0.001 0.000 1.142 552 T HN 0.358 nan 8.240 nan 0.000 0.525 553 K N 0.787 121.188 120.400 0.002 0.000 3.117 553 K HA -0.171 4.278 4.320 0.214 0.000 0.269 553 K C 1.313 177.916 176.600 0.004 0.000 1.098 553 K CA 0.620 56.909 56.287 0.003 0.000 0.785 553 K CB -1.884 30.619 32.500 0.004 0.000 1.242 553 K HN 0.972 nan 8.250 nan 0.000 0.491 554 G N -0.201 108.601 108.800 0.004 0.000 2.220 554 G HA2 -0.406 3.682 3.960 0.214 0.000 0.269 554 G HA3 -0.406 3.682 3.960 0.214 0.000 0.269 554 G C 0.040 174.945 174.900 0.007 0.000 0.977 554 G CA 0.793 45.896 45.100 0.005 0.000 0.634 554 G HN 0.390 nan 8.290 nan 0.000 0.539 555 R N 0.051 120.556 120.500 0.008 0.000 2.298 555 R HA 0.613 5.082 4.340 0.214 0.000 0.310 555 R C 0.122 176.428 176.300 0.010 0.000 1.068 555 R CA -0.164 55.943 56.100 0.011 0.000 0.957 555 R CB 0.760 31.068 30.300 0.013 0.000 1.003 555 R HN 0.331 nan 8.270 nan 0.000 0.454 556 I N 3.992 124.570 120.570 0.013 0.000 2.433 556 I HA 0.264 4.563 4.170 0.214 0.000 0.292 556 I C -0.893 175.237 176.117 0.021 0.000 1.001 556 I CA -1.105 60.201 61.300 0.010 0.000 1.119 556 I CB 1.808 39.809 38.000 0.003 0.000 1.289 556 I HN 0.309 nan 8.210 nan 0.000 0.438 557 L N 6.141 127.377 121.223 0.021 0.000 2.325 557 L HA 0.560 5.028 4.340 0.214 0.000 0.281 557 L C -0.387 176.500 176.870 0.029 0.000 1.004 557 L CA 0.279 55.142 54.840 0.039 0.000 0.823 557 L CB 1.682 43.766 42.059 0.041 0.000 1.236 557 L HN 0.516 nan 8.230 nan 0.000 0.415 558 T N 4.313 118.889 114.554 0.038 0.000 2.867 558 T HA 0.621 5.099 4.350 0.214 0.000 0.282 558 T C -0.961 173.791 174.700 0.087 0.000 1.000 558 T CA -0.375 61.734 62.100 0.015 0.000 1.042 558 T CB 1.686 70.504 68.868 -0.084 0.000 0.973 558 T HN 0.506 nan 8.240 nan 0.000 0.465 559 V N 3.719 123.667 119.914 0.057 0.000 2.623 559 V HA 0.734 4.982 4.120 0.214 0.000 0.304 559 V C -1.451 174.676 176.094 0.055 0.000 1.054 559 V CA -0.627 61.717 62.300 0.074 0.000 0.882 559 V CB 1.604 33.459 31.823 0.053 0.000 1.002 559 V HN 1.047 nan 8.190 nan 0.000 0.424 560 E N 3.465 123.707 120.200 0.069 0.000 2.366 560 E HA 0.393 4.872 4.350 0.214 0.000 0.278 560 E C -1.653 174.998 176.600 0.084 0.000 0.923 560 E CA -0.826 55.629 56.400 0.092 0.000 0.761 560 E CB 2.163 31.935 29.700 0.119 0.000 1.231 560 E HN 0.446 nan 8.360 nan 0.000 0.443 561 D N 1.960 122.436 120.400 0.127 0.000 2.631 561 D HA 0.174 4.943 4.640 0.214 0.000 0.227 561 D C -1.191 175.145 176.300 0.061 0.000 1.146 561 D CA 0.347 54.391 54.000 0.073 0.000 1.009 561 D CB -0.373 40.483 40.800 0.092 0.000 1.057 561 D HN 0.517 nan 8.370 nan 0.000 0.509 562 H N 1.266 120.266 119.070 -0.117 0.000 3.024 562 H HA 0.056 4.740 4.556 0.214 0.000 0.324 562 H C -0.858 174.374 175.328 -0.160 0.000 1.347 562 H CA -0.505 55.443 56.048 -0.167 0.000 1.182 562 H CB 0.627 30.366 29.762 -0.039 0.000 1.889 562 H HN -0.063 nan 8.280 nan 0.000 0.528 563 Y N 1.193 121.318 120.300 -0.292 0.000 2.459 563 Y HA -0.065 4.613 4.550 0.213 0.000 0.349 563 Y C 1.475 177.444 175.900 0.115 0.000 1.266 563 Y CA 0.461 58.510 58.100 -0.084 0.000 1.483 563 Y CB 0.095 38.482 38.460 -0.121 0.000 1.362 563 Y HN 0.572 nan 8.280 nan 0.000 0.628 564 Y N -0.467 119.994 120.300 0.267 0.000 2.274 564 Y HA -0.145 4.533 4.550 0.214 0.000 0.290 564 Y C 0.710 176.797 175.900 0.313 0.000 1.145 564 Y CA 0.971 59.193 58.100 0.204 0.000 1.203 564 Y CB -0.100 38.366 38.460 0.010 0.000 0.984 564 Y HN 0.493 nan 8.280 nan 0.000 0.533 565 E N -0.610 119.822 120.200 0.387 0.000 2.259 565 E HA 0.366 4.844 4.350 0.214 0.000 0.281 565 E C 0.972 177.743 176.600 0.285 0.000 1.027 565 E CA 0.576 57.145 56.400 0.282 0.000 0.838 565 E CB 0.899 30.708 29.700 0.182 0.000 1.066 565 E HN 0.309 nan 8.360 nan 0.000 0.401 566 G N 2.067 110.982 108.800 0.192 0.000 2.155 566 G HA2 -0.258 3.831 3.960 0.214 0.000 0.257 566 G HA3 -0.258 3.831 3.960 0.214 0.000 0.257 566 G C 0.650 175.565 174.900 0.025 0.000 0.983 566 G CA 0.195 45.364 45.100 0.116 0.000 0.676 566 G HN 0.789 nan 8.290 nan 0.000 0.528 567 G N -0.735 108.056 108.800 -0.016 0.000 2.695 567 G HA2 0.631 4.719 3.960 0.214 0.000 0.213 567 G HA3 0.631 4.719 3.960 0.214 0.000 0.213 567 G C 1.342 176.158 174.900 -0.141 0.000 1.406 567 G CA -0.165 44.759 45.100 -0.293 0.000 1.049 567 G HN 0.311 nan 8.290 nan 0.000 0.573 568 I N 0.742 121.231 120.570 -0.135 0.000 2.179 568 I HA -0.121 4.178 4.170 0.214 0.000 0.242 568 I C 3.004 179.017 176.117 -0.173 0.000 1.088 568 I CA 1.506 62.747 61.300 -0.099 0.000 1.357 568 I CB -0.599 37.371 38.000 -0.049 0.000 1.051 568 I HN 0.534 nan 8.210 nan 0.000 0.409 569 G N 0.441 109.033 108.800 -0.348 0.000 2.440 569 G HA2 -0.221 3.868 3.960 0.214 0.000 0.218 569 G HA3 -0.221 3.868 3.960 0.214 0.000 0.218 569 G C 1.552 176.217 174.900 -0.392 0.000 1.154 569 G CA 0.582 45.220 45.100 -0.771 0.000 0.767 569 G HN 0.424 nan 8.290 nan 0.000 0.552 570 E N 0.492 120.594 120.200 -0.163 0.000 2.106 570 E HA 0.002 4.481 4.350 0.214 0.000 0.192 570 E C 2.948 179.528 176.600 -0.034 0.000 0.984 570 E CA 0.610 56.997 56.400 -0.022 0.000 0.806 570 E CB -0.144 29.596 29.700 0.067 0.000 0.750 570 E HN 0.409 nan 8.360 nan 0.000 0.458 571 A N 1.075 123.864 122.820 -0.051 0.000 1.902 571 A HA -0.141 4.307 4.320 0.214 0.000 0.217 571 A C 2.497 180.055 177.584 -0.043 0.000 1.181 571 A CA 1.164 53.177 52.037 -0.040 0.000 0.623 571 A CB -0.590 18.382 19.000 -0.046 0.000 0.818 571 A HN 0.098 nan 8.150 nan 0.000 0.443 572 V N -0.130 119.743 119.914 -0.068 0.000 2.270 572 V HA -0.211 4.038 4.120 0.214 0.000 0.245 572 V C 2.773 178.843 176.094 -0.040 0.000 1.043 572 V CA 2.228 64.493 62.300 -0.057 0.000 1.014 572 V CB -0.972 30.806 31.823 -0.076 0.000 0.645 572 V HN 0.566 nan 8.190 nan 0.000 0.447 573 S N 0.515 116.186 115.700 -0.047 0.000 2.372 573 S HA -0.259 4.340 4.470 0.214 0.000 0.227 573 S C 2.171 176.769 174.600 -0.003 0.000 1.044 573 S CA 2.048 60.239 58.200 -0.015 0.000 1.050 573 S CB -0.454 62.746 63.200 0.000 0.000 0.901 573 S HN 0.612 nan 8.310 nan 0.000 0.447 574 S N 1.352 117.050 115.700 -0.004 0.000 2.402 574 S HA 0.055 4.654 4.470 0.214 0.000 0.229 574 S C 2.188 176.787 174.600 -0.002 0.000 1.021 574 S CA 0.817 59.018 58.200 0.002 0.000 0.974 574 S CB -0.403 62.799 63.200 0.004 0.000 0.800 574 S HN 0.619 nan 8.310 nan 0.000 0.484 575 A N 1.051 123.866 122.820 -0.009 0.000 1.968 575 A HA 0.026 4.474 4.320 0.214 0.000 0.217 575 A C 2.234 179.815 177.584 -0.005 0.000 1.169 575 A CA 1.526 53.558 52.037 -0.008 0.000 0.638 575 A CB -0.466 18.526 19.000 -0.013 0.000 0.812 575 A HN 0.558 nan 8.150 nan 0.000 0.446 576 V N -3.588 116.323 119.914 -0.005 0.000 3.621 576 V HA 0.278 4.526 4.120 0.214 0.000 0.263 576 V C 1.104 177.200 176.094 0.002 0.000 1.272 576 V CA 0.087 62.386 62.300 -0.002 0.000 1.080 576 V CB -0.706 31.115 31.823 -0.003 0.000 0.816 576 V HN 0.160 nan 8.190 nan 0.000 0.451 577 V N 3.397 123.313 119.914 0.004 0.000 2.681 577 V HA 0.379 4.628 4.120 0.214 0.000 0.306 577 V C 1.593 177.692 176.094 0.007 0.000 1.077 577 V CA 1.899 64.204 62.300 0.008 0.000 1.224 577 V CB 0.012 31.842 31.823 0.011 0.000 0.879 577 V HN 1.527 nan 8.190 nan 0.000 0.494 578 G N 4.188 112.993 108.800 0.008 0.000 2.136 578 G HA2 -0.176 3.913 3.960 0.214 0.000 0.242 578 G HA3 -0.176 3.913 3.960 0.214 0.000 0.242 578 G C -0.039 174.864 174.900 0.006 0.000 0.989 578 G CA 0.273 45.377 45.100 0.007 0.000 0.682 578 G HN 0.790 nan 8.290 nan 0.000 0.522 579 E N 1.421 121.624 120.200 0.005 0.000 2.146 579 E HA 0.331 4.809 4.350 0.214 0.000 0.282 579 E C -2.164 174.438 176.600 0.005 0.000 0.989 579 E CA -1.727 54.676 56.400 0.004 0.000 0.799 579 E CB 1.646 31.348 29.700 0.003 0.000 1.088 579 E HN 0.234 nan 8.360 nan 0.000 0.397 580 P HA 0.007 nan 4.420 nan 0.000 0.265 580 P C 0.796 178.099 177.300 0.005 0.000 1.193 580 P CA 0.472 63.575 63.100 0.004 0.000 0.765 580 P CB 0.625 32.327 31.700 0.004 0.000 0.823 581 G N 2.523 111.326 108.800 0.006 0.000 2.205 581 G HA2 -0.216 3.873 3.960 0.214 0.000 0.261 581 G HA3 -0.216 3.873 3.960 0.214 0.000 0.261 581 G C 0.139 175.043 174.900 0.007 0.000 0.980 581 G CA -0.317 44.786 45.100 0.006 0.000 0.632 581 G HN 0.506 nan 8.290 nan 0.000 0.533 582 I N 2.884 123.458 120.570 0.007 0.000 2.337 582 I HA 0.424 4.723 4.170 0.214 0.000 0.291 582 I C 1.095 177.219 176.117 0.011 0.000 1.046 582 I CA 0.027 61.332 61.300 0.008 0.000 1.324 582 I CB 0.049 38.052 38.000 0.006 0.000 1.409 582 I HN 0.341 nan 8.210 nan 0.000 0.494 583 T N 3.661 118.224 114.554 0.014 0.000 2.940 583 T HA 0.806 5.285 4.350 0.214 0.000 0.288 583 T C -0.404 174.310 174.700 0.023 0.000 1.033 583 T CA -0.723 61.389 62.100 0.020 0.000 1.033 583 T CB 2.285 71.167 68.868 0.022 0.000 1.079 583 T HN 0.192 nan 8.240 nan 0.000 0.496 584 V N 2.055 121.989 119.914 0.033 0.000 2.524 584 V HA 0.460 4.709 4.120 0.214 0.000 0.297 584 V C -0.076 176.061 176.094 0.070 0.000 1.035 584 V CA -0.744 61.579 62.300 0.039 0.000 0.867 584 V CB 1.821 33.658 31.823 0.024 0.000 1.004 584 V HN 1.169 nan 8.190 nan 0.000 0.426 585 T N 3.830 118.434 114.554 0.083 0.000 2.829 585 T HA 0.449 4.928 4.350 0.214 0.000 0.282 585 T C -0.595 174.221 174.700 0.193 0.000 0.990 585 T CA -0.225 61.949 62.100 0.124 0.000 1.028 585 T CB 0.715 69.640 68.868 0.095 0.000 0.951 585 T HN 0.771 nan 8.240 nan 0.000 0.460 586 H N 2.825 121.971 119.070 0.127 0.000 2.505 586 H HA 0.577 5.262 4.556 0.214 0.000 0.338 586 H C -1.185 174.276 175.328 0.222 0.000 1.057 586 H CA -1.008 55.138 56.048 0.163 0.000 1.202 586 H CB 0.664 30.562 29.762 0.227 0.000 1.466 586 H HN 0.369 nan 8.280 nan 0.000 0.499 587 L N 4.985 126.400 121.223 0.320 0.000 2.313 587 L HA 0.731 5.199 4.340 0.214 0.000 0.283 587 L C -0.391 176.407 176.870 -0.121 0.000 1.013 587 L CA -0.426 54.488 54.840 0.122 0.000 0.816 587 L CB 1.530 43.659 42.059 0.116 0.000 1.236 587 L HN 0.743 nan 8.230 nan 0.000 0.419 588 A N 2.825 125.338 122.820 -0.512 0.000 2.534 588 A HA 0.780 5.229 4.320 0.214 0.000 0.300 588 A C -1.367 175.999 177.584 -0.364 0.000 1.223 588 A CA -0.496 51.103 52.037 -0.731 0.000 0.666 588 A CB 1.418 19.585 19.000 -1.388 0.000 1.316 588 A HN 0.242 nan 8.150 nan 0.000 0.468 589 V N 2.371 122.191 119.914 -0.155 0.000 2.406 589 V HA 0.235 4.483 4.120 0.214 0.000 0.272 589 V C 0.777 177.118 176.094 0.412 0.000 1.043 589 V CA 0.118 62.505 62.300 0.146 0.000 0.915 589 V CB 0.925 32.720 31.823 -0.047 0.000 0.988 589 V HN 0.952 nan 8.190 nan 0.000 0.466 590 N N 4.965 123.957 118.700 0.487 0.000 2.280 590 N HA 0.053 4.921 4.740 0.214 0.000 0.192 590 N C 0.341 175.979 175.510 0.213 0.000 1.109 590 N CA -0.145 53.156 53.050 0.418 0.000 0.855 590 N CB 0.449 39.111 38.487 0.292 0.000 0.974 590 N HN 0.830 nan 8.380 nan 0.000 0.482 591 R N -2.347 118.291 120.500 0.230 0.000 2.752 591 R HA 0.372 4.841 4.340 0.214 0.000 0.277 591 R C -1.532 174.850 176.300 0.136 0.000 1.024 591 R CA -0.872 55.284 56.100 0.094 0.000 0.866 591 R CB 0.385 30.776 30.300 0.152 0.000 1.278 591 R HN -0.221 nan 8.270 nan 0.000 0.473 592 V N 2.523 122.480 119.914 0.072 0.000 2.557 592 V HA 0.071 4.320 4.120 0.214 0.000 0.301 592 V C -1.711 174.399 176.094 0.027 0.000 1.026 592 V CA -0.233 62.125 62.300 0.097 0.000 1.137 592 V CB 0.184 32.047 31.823 0.068 0.000 0.917 592 V HN 0.651 nan 8.190 nan 0.000 0.484 593 P HA 0.604 nan 4.420 nan 0.000 0.323 593 P C -0.834 176.502 177.300 0.058 0.000 1.309 593 P CA -0.729 62.215 63.100 -0.260 0.000 0.739 593 P CB 0.626 31.921 31.700 -0.676 0.000 1.454 594 R N -3.164 117.419 120.500 0.139 0.000 2.762 594 R HA 0.689 5.158 4.340 0.214 0.000 0.271 594 R C -1.193 175.191 176.300 0.140 0.000 1.038 594 R CA -0.750 55.443 56.100 0.156 0.000 0.906 594 R CB -0.146 30.279 30.300 0.209 0.000 1.259 594 R HN 0.083 nan 8.270 nan 0.000 0.457 595 S N -1.101 114.667 115.700 0.112 0.000 2.586 595 S HA 0.859 5.458 4.470 0.214 0.000 0.274 595 S C -0.190 174.470 174.600 0.101 0.000 1.281 595 S CA 0.312 58.571 58.200 0.097 0.000 1.035 595 S CB 1.362 64.608 63.200 0.077 0.000 0.962 595 S HN 0.871 nan 8.310 nan 0.000 0.512 596 G N 1.379 110.235 108.800 0.093 0.000 2.342 596 G HA2 0.321 4.409 3.960 0.214 0.000 0.297 596 G HA3 0.321 4.409 3.960 0.214 0.000 0.297 596 G C -1.864 173.079 174.900 0.072 0.000 1.313 596 G CA -1.001 44.147 45.100 0.079 0.000 0.830 596 G HN 0.541 nan 8.290 nan 0.000 0.506 597 K N 0.849 121.284 120.400 0.059 0.000 2.355 597 K HA 0.202 4.651 4.320 0.214 0.000 0.270 597 K C -1.588 175.047 176.600 0.057 0.000 1.003 597 K CA -1.108 55.210 56.287 0.051 0.000 0.957 597 K CB 1.359 33.882 32.500 0.038 0.000 0.939 597 K HN 0.048 nan 8.250 nan 0.000 0.482 598 P HA -0.291 nan 4.420 nan 0.000 0.215 598 P C 0.927 178.258 177.300 0.052 0.000 1.163 598 P CA 1.780 64.907 63.100 0.046 0.000 0.894 598 P CB 0.118 31.832 31.700 0.024 0.000 0.791 599 A N -0.449 122.395 122.820 0.040 0.000 1.930 599 A HA -0.222 4.227 4.320 0.214 0.000 0.217 599 A C 2.127 179.738 177.584 0.046 0.000 1.175 599 A CA 1.634 53.694 52.037 0.039 0.000 0.627 599 A CB -1.169 17.846 19.000 0.026 0.000 0.815 599 A HN 0.201 nan 8.150 nan 0.000 0.443 600 E N -0.053 120.174 120.200 0.046 0.000 2.077 600 E HA -0.155 4.323 4.350 0.214 0.000 0.193 600 E C 1.905 178.543 176.600 0.063 0.000 0.989 600 E CA 1.219 57.644 56.400 0.041 0.000 0.800 600 E CB -0.295 29.428 29.700 0.039 0.000 0.746 600 E HN 0.635 nan 8.360 nan 0.000 0.452 601 L N 0.502 121.795 121.223 0.117 0.000 2.072 601 L HA -0.157 4.311 4.340 0.214 0.000 0.205 601 L C 2.447 179.470 176.870 0.255 0.000 1.079 601 L CA 0.711 55.694 54.840 0.237 0.000 0.752 601 L CB -0.377 41.836 42.059 0.257 0.000 0.906 601 L HN 0.160 nan 8.230 nan 0.000 0.436 602 L N 0.037 121.353 121.223 0.155 0.000 2.079 602 L HA -0.255 4.214 4.340 0.214 0.000 0.210 602 L C 2.730 179.666 176.870 0.110 0.000 1.081 602 L CA 1.445 56.368 54.840 0.137 0.000 0.752 602 L CB -0.487 41.624 42.059 0.087 0.000 0.896 602 L HN 0.269 nan 8.230 nan 0.000 0.433 603 K N 0.336 120.773 120.400 0.062 0.000 2.062 603 K HA -0.196 4.253 4.320 0.214 0.000 0.205 603 K C 2.262 178.836 176.600 -0.044 0.000 1.051 603 K CA 1.305 57.602 56.287 0.017 0.000 0.941 603 K CB -0.064 32.438 32.500 0.004 0.000 0.719 603 K HN 0.173 nan 8.250 nan 0.000 0.440 604 M N -0.152 119.380 119.600 -0.115 0.000 2.202 604 M HA -0.130 4.479 4.480 0.214 0.000 0.262 604 M C 0.429 176.393 176.300 -0.560 0.000 1.063 604 M CA 1.672 56.748 55.300 -0.373 0.000 1.097 604 M CB 0.110 32.401 32.600 -0.515 0.000 1.382 604 M HN 0.066 nan 8.290 nan 0.000 0.413 605 F N 0.240 120.217 119.950 0.046 0.000 2.641 605 F HA 0.395 5.051 4.527 0.216 0.000 0.302 605 F C 1.425 177.261 175.800 0.060 0.000 1.098 605 F CA 0.359 58.395 58.000 0.059 0.000 1.318 605 F CB -0.020 39.015 39.000 0.059 0.000 1.035 605 F HN 0.361 nan 8.300 nan 0.000 0.551 606 G N 1.932 110.797 108.800 0.108 0.000 2.198 606 G HA2 -0.307 3.782 3.960 0.214 0.000 0.257 606 G HA3 -0.307 3.782 3.960 0.214 0.000 0.257 606 G C 0.583 175.546 174.900 0.105 0.000 1.042 606 G CA 0.647 45.803 45.100 0.094 0.000 0.791 606 G HN 0.656 nan 8.290 nan 0.000 0.502 607 I N -2.711 117.922 120.570 0.105 0.000 3.994 607 I HA 0.346 4.644 4.170 0.214 0.000 0.323 607 I C 0.306 176.464 176.117 0.068 0.000 1.501 607 I CA -0.277 61.074 61.300 0.085 0.000 1.112 607 I CB 0.274 38.325 38.000 0.085 0.000 1.254 607 I HN 0.072 nan 8.210 nan 0.000 0.495 608 D N 1.768 122.205 120.400 0.062 0.000 2.506 608 D HA 0.150 4.919 4.640 0.214 0.000 0.272 608 D C 1.497 177.820 176.300 0.038 0.000 1.214 608 D CA -0.547 53.483 54.000 0.049 0.000 1.067 608 D CB 0.694 41.522 40.800 0.045 0.000 1.117 608 D HN 0.281 nan 8.370 nan 0.000 0.578 609 R N -0.024 120.495 120.500 0.031 0.000 2.103 609 R HA -0.183 4.285 4.340 0.214 0.000 0.242 609 R C 0.814 177.127 176.300 0.021 0.000 1.142 609 R CA 1.482 57.596 56.100 0.024 0.000 0.960 609 R CB -0.725 29.587 30.300 0.020 0.000 0.858 609 R HN 0.346 nan 8.270 nan 0.000 0.439 610 D N 1.456 121.868 120.400 0.021 0.000 2.117 610 D HA -0.056 4.713 4.640 0.214 0.000 0.198 610 D C 2.117 178.430 176.300 0.022 0.000 0.982 610 D CA 1.654 55.665 54.000 0.018 0.000 0.828 610 D CB -0.354 40.455 40.800 0.014 0.000 0.967 610 D HN 0.397 nan 8.370 nan 0.000 0.464 611 A N 0.916 123.753 122.820 0.028 0.000 1.917 611 A HA -0.189 4.260 4.320 0.214 0.000 0.219 611 A C 2.360 179.967 177.584 0.038 0.000 1.182 611 A CA 1.210 53.269 52.037 0.037 0.000 0.633 611 A CB -0.822 18.208 19.000 0.049 0.000 0.819 611 A HN 0.188 nan 8.150 nan 0.000 0.448 612 I N -0.401 120.190 120.570 0.036 0.000 2.252 612 I HA -0.231 4.068 4.170 0.214 0.000 0.245 612 I C 2.915 179.047 176.117 0.026 0.000 1.102 612 I CA 1.105 62.424 61.300 0.033 0.000 1.385 612 I CB -0.275 37.740 38.000 0.026 0.000 1.064 612 I HN 0.344 nan 8.210 nan 0.000 0.414 613 A N -0.043 122.790 122.820 0.021 0.000 1.841 613 A HA -0.276 4.172 4.320 0.214 0.000 0.214 613 A C 2.301 179.896 177.584 0.017 0.000 1.195 613 A CA 1.779 53.825 52.037 0.016 0.000 0.611 613 A CB -0.877 18.130 19.000 0.012 0.000 0.835 613 A HN 0.451 nan 8.150 nan 0.000 0.443 614 Q N -0.496 119.315 119.800 0.019 0.000 2.133 614 Q HA -0.238 4.231 4.340 0.214 0.000 0.208 614 Q C 2.077 178.091 176.000 0.024 0.000 0.991 614 Q CA 2.325 58.140 55.803 0.019 0.000 0.867 614 Q CB -0.378 28.371 28.738 0.019 0.000 0.911 614 Q HN 0.625 nan 8.270 nan 0.000 0.417 615 A N -0.626 122.212 122.820 0.030 0.000 1.929 615 A HA -0.081 4.368 4.320 0.214 0.000 0.216 615 A C 2.183 179.786 177.584 0.032 0.000 1.176 615 A CA 1.242 53.301 52.037 0.036 0.000 0.628 615 A CB -0.486 18.544 19.000 0.050 0.000 0.816 615 A HN 0.306 nan 8.150 nan 0.000 0.444 616 V N 0.304 120.234 119.914 0.026 0.000 2.295 616 V HA -0.264 3.984 4.120 0.214 0.000 0.246 616 V C 2.474 178.579 176.094 0.017 0.000 1.049 616 V CA 2.133 64.445 62.300 0.021 0.000 1.024 616 V CB -0.814 31.019 31.823 0.015 0.000 0.648 616 V HN 0.542 nan 8.190 nan 0.000 0.447 617 R N 0.246 120.755 120.500 0.016 0.000 2.261 617 R HA -0.063 4.405 4.340 0.214 0.000 0.236 617 R C 1.146 177.455 176.300 0.014 0.000 1.141 617 R CA 0.873 56.981 56.100 0.013 0.000 1.001 617 R CB -0.437 29.870 30.300 0.012 0.000 0.866 617 R HN 0.591 nan 8.270 nan 0.000 0.468 618 G N 0.000 108.811 108.800 0.018 0.000 5.446 618 G HA2 0.000 4.089 3.960 0.214 0.000 0.244 618 G HA3 0.000 4.089 3.960 0.214 0.000 0.244 618 G CA 0.000 45.111 45.100 0.019 0.000 0.502 618 G HN 0.000 nan 8.290 nan 0.000 0.925