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 3mqe_1_D DATA FIRST_RESID 18 DATA SEQUENCE ANPccSNPcQ NRGEcMSTGF DQYKcDcTRT GFYGENcTTP EFLTRIKLLL DATA SEQUENCE KPTPNTVHYI LTHFKGVWNI VNNIPFLRSL IMKYVLTSRS YLIDSPPTYN DATA SEQUENCE VHYGYKSWEA FSNLSYYTRA LPPVADDcPT PMGVKGNKEL PDSKEVLEKV DATA SEQUENCE LLRREFIPDP QGSNMMFAFF AQHFTHQFFK TDHKRGPGFT RGLGHGVDLN DATA SEQUENCE HIYGETLDRQ HKLRLFKDGK LKYQVIGGEV YPPTVKDTQV EMIYPPHIPE DATA SEQUENCE NLQFAVGQEV FGLVPGLMMY ATIWLREHNR VCDILKQEHP EWGDEQLFQT DATA SEQUENCE SRLILIGETI KIVIEDYVQH LSGYHFKLKF DPELLFNQQF QYQNRIASEF DATA SEQUENCE NTLYHWHPLL PDTFNIEDQE YSFKQFLYNN SILLEHGLTQ FVESFTRQIA DATA SEQUENCE GRVAGGRNVP IAVQAVAKAS IDQSREMKYQ SLNEYRKRFS LKPYTSFEEL DATA SEQUENCE TGEKEMAAEL KALYSDIDVM ELYPALLVEK PRPDAIFGET MVELGAPFSL DATA SEQUENCE KGLMGNPICS PQYWKPSTFG GEVGFKIINT ASIQSLIcNN VKGcPFTSFN DATA SEQUENCE VQ 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.639 177.584 0.092 0.000 1.274 18 A CA 0.000 52.080 52.037 0.072 0.000 0.836 18 A CB 0.000 19.045 19.000 0.075 0.000 0.831 19 N N 1.947 120.690 118.700 0.071 0.000 2.406 19 N HA 0.393 5.135 4.740 0.004 0.000 0.251 19 N C -1.182 174.354 175.510 0.043 0.000 1.069 19 N CA -1.645 51.443 53.050 0.064 0.000 0.947 19 N CB 1.110 39.627 38.487 0.050 0.000 1.111 19 N HN 0.205 nan 8.380 nan 0.000 0.497 20 P HA 0.056 nan 4.420 nan 0.000 0.242 20 P C -0.062 177.205 177.300 -0.055 0.000 1.197 20 P CA 0.361 63.498 63.100 0.062 0.000 0.765 20 P CB -0.019 31.776 31.700 0.159 0.000 0.936 21 c N -1.734 116.821 118.600 -0.074 0.000 2.974 21 c HA 0.168 4.740 4.570 0.004 0.000 0.282 21 c C 2.575 176.589 174.090 -0.127 0.000 1.292 21 c CA -0.253 55.980 56.329 -0.160 0.000 1.710 21 c CB -1.868 40.579 42.510 -0.104 0.000 2.036 21 c HN 0.336 nan 8.230 nan 0.000 0.629 22 c N 1.550 120.103 118.600 -0.077 0.000 2.413 22 c HA -0.119 4.453 4.570 0.004 0.000 0.276 22 c C 3.009 177.055 174.090 -0.073 0.000 1.248 22 c CA 2.153 58.449 56.329 -0.056 0.000 1.742 22 c CB -1.283 41.214 42.510 -0.021 0.000 2.017 22 c HN 0.800 nan 8.230 nan 0.000 0.481 23 S N 0.490 116.135 115.700 -0.092 0.000 2.515 23 S HA -0.065 4.407 4.470 0.004 0.000 0.231 23 S C 0.419 174.949 174.600 -0.115 0.000 0.987 23 S CA 0.877 59.025 58.200 -0.087 0.000 0.936 23 S CB -0.562 62.591 63.200 -0.078 0.000 0.766 23 S HN 0.669 nan 8.310 nan 0.000 0.528 24 N N 1.038 119.644 118.700 -0.156 0.000 2.806 24 N HA -0.069 4.673 4.740 0.004 0.000 0.248 24 N C -2.206 173.196 175.510 -0.180 0.000 1.081 24 N CA 0.927 53.878 53.050 -0.165 0.000 0.680 24 N CB -1.898 36.509 38.487 -0.134 0.000 0.941 24 N HN 0.466 nan 8.380 nan 0.000 0.554 25 P HA 0.058 nan 4.420 nan 0.000 0.237 25 P C -0.046 177.178 177.300 -0.128 0.000 1.178 25 P CA 0.494 63.456 63.100 -0.231 0.000 0.766 25 P CB 0.164 31.554 31.700 -0.517 0.000 0.876 26 c N 2.380 120.901 118.600 -0.132 0.000 2.239 26 c HA 0.398 4.970 4.570 0.004 0.000 0.325 26 c C 0.669 174.697 174.090 -0.103 0.000 1.231 26 c CA -0.687 55.601 56.329 -0.070 0.000 1.652 26 c CB -0.231 42.255 42.510 -0.041 0.000 2.284 26 c HN 0.228 nan 8.230 nan 0.000 0.499 27 Q N 1.665 121.393 119.800 -0.121 0.000 2.185 27 Q HA 0.310 4.652 4.340 0.004 0.000 0.225 27 Q C 0.543 176.400 176.000 -0.237 0.000 0.983 27 Q CA -0.265 55.426 55.803 -0.187 0.000 0.950 27 Q CB 0.358 28.960 28.738 -0.225 0.000 1.176 27 Q HN 0.728 nan 8.270 nan 0.000 0.510 28 N N 0.684 119.202 118.700 -0.302 0.000 2.721 28 N HA -0.261 4.481 4.740 0.004 0.000 0.249 28 N C -0.478 174.939 175.510 -0.155 0.000 1.072 28 N CA 1.160 54.019 53.050 -0.318 0.000 0.710 28 N CB -0.560 37.522 38.487 -0.675 0.000 0.993 28 N HN 0.705 nan 8.380 nan 0.000 0.547 29 R N -3.938 116.483 120.500 -0.132 0.000 3.785 29 R HA -0.148 4.194 4.340 0.004 0.000 0.476 29 R C 0.971 177.245 176.300 -0.043 0.000 0.905 29 R CA 1.438 57.486 56.100 -0.088 0.000 1.412 29 R CB -1.982 28.274 30.300 -0.073 0.000 2.077 29 R HN 0.405 nan 8.270 nan 0.000 0.504 30 G N 1.758 110.535 108.800 -0.038 0.000 2.391 30 G HA2 0.126 4.088 3.960 0.004 0.000 0.234 30 G HA3 0.126 4.088 3.960 0.004 0.000 0.234 30 G C -0.044 174.858 174.900 0.003 0.000 1.284 30 G CA -0.070 45.031 45.100 0.000 0.000 0.873 30 G HN 0.240 nan 8.290 nan 0.000 0.549 31 E N 0.098 120.318 120.200 0.033 0.000 2.216 31 E HA 0.272 4.625 4.350 0.004 0.000 0.279 31 E C -0.652 175.976 176.600 0.048 0.000 0.997 31 E CA -0.603 55.826 56.400 0.047 0.000 0.817 31 E CB 1.916 31.663 29.700 0.078 0.000 1.096 31 E HN 0.354 nan 8.360 nan 0.000 0.393 32 c N 4.641 123.259 118.600 0.029 0.000 2.307 32 c HA 0.547 5.119 4.570 0.004 0.000 0.340 32 c C -0.241 173.881 174.090 0.054 0.000 1.275 32 c CA -0.372 55.974 56.329 0.028 0.000 1.811 32 c CB -0.564 41.909 42.510 -0.062 0.000 2.372 32 c HN 0.767 nan 8.230 nan 0.000 0.531 33 M N 5.928 125.576 119.600 0.080 0.000 2.327 33 M HA 0.423 4.905 4.480 0.004 0.000 0.298 33 M C 0.056 176.404 176.300 0.080 0.000 1.065 33 M CA -0.061 55.276 55.300 0.062 0.000 0.916 33 M CB 2.041 34.668 32.600 0.046 0.000 1.630 33 M HN 0.786 nan 8.290 nan 0.000 0.442 34 S N 2.438 118.167 115.700 0.047 0.000 2.585 34 S HA 0.426 4.899 4.470 0.004 0.000 0.273 34 S C 0.271 174.875 174.600 0.006 0.000 1.339 34 S CA -0.095 58.133 58.200 0.047 0.000 1.028 34 S CB 0.545 63.749 63.200 0.006 0.000 0.906 34 S HN 0.755 nan 8.310 nan 0.000 0.528 35 T N -1.899 112.656 114.554 0.002 0.000 3.741 35 T HA 0.667 5.019 4.350 0.004 0.000 0.242 35 T C 0.338 175.005 174.700 -0.054 0.000 1.042 35 T CA -0.208 61.872 62.100 -0.034 0.000 1.278 35 T CB -0.355 68.498 68.868 -0.025 0.000 0.994 35 T HN 1.731 nan 8.240 nan 0.000 0.594 36 G N 0.378 109.114 108.800 -0.107 0.000 2.354 36 G HA2 0.120 4.083 3.960 0.004 0.000 0.582 36 G HA3 0.120 4.083 3.960 0.004 0.000 0.582 36 G C -0.278 174.550 174.900 -0.120 0.000 1.316 36 G CA -0.813 44.206 45.100 -0.134 0.000 0.995 36 G HN 0.115 nan 8.290 nan 0.000 0.573 37 F N 0.082 120.047 119.950 0.024 0.000 2.293 37 F HA 0.151 4.681 4.527 0.004 0.000 0.300 37 F C 1.650 177.473 175.800 0.037 0.000 1.086 37 F CA 1.686 59.703 58.000 0.027 0.000 1.375 37 F CB 0.416 39.428 39.000 0.021 0.000 1.045 37 F HN 0.290 nan 8.300 nan 0.000 0.516 38 D N -0.290 120.232 120.400 0.203 0.000 2.940 38 D HA 0.196 4.839 4.640 0.004 0.000 0.366 38 D C -0.628 175.747 176.300 0.125 0.000 1.446 38 D CA 0.183 54.273 54.000 0.150 0.000 0.780 38 D CB 0.663 41.540 40.800 0.129 0.000 1.206 38 D HN 0.204 nan 8.370 nan 0.000 0.454 39 Q N 0.176 120.045 119.800 0.115 0.000 2.418 39 Q HA 0.501 4.843 4.340 0.004 0.000 0.282 39 Q C -1.221 174.856 176.000 0.128 0.000 1.044 39 Q CA -0.909 54.940 55.803 0.078 0.000 0.813 39 Q CB 2.510 31.252 28.738 0.006 0.000 1.428 39 Q HN 0.267 nan 8.270 nan 0.000 0.402 40 Y N -1.642 118.660 120.300 0.004 0.000 2.644 40 Y HA 0.865 5.417 4.550 0.004 0.000 0.338 40 Y C -1.512 174.388 175.900 0.000 0.000 1.119 40 Y CA -1.224 56.875 58.100 -0.002 0.000 1.060 40 Y CB 1.881 40.342 38.460 0.001 0.000 1.294 40 Y HN 0.534 nan 8.280 nan 0.000 0.472 41 K N 1.361 121.867 120.400 0.177 0.000 2.535 41 K HA 0.653 4.976 4.320 0.004 0.000 0.251 41 K C -2.062 174.653 176.600 0.193 0.000 0.942 41 K CA -0.455 55.882 56.287 0.082 0.000 0.798 41 K CB 1.698 34.205 32.500 0.012 0.000 1.267 41 K HN 0.961 nan 8.250 nan 0.000 0.434 42 c N 2.525 121.238 118.600 0.187 0.000 2.435 42 c HA 0.316 4.888 4.570 0.004 0.000 0.375 42 c C -0.254 173.892 174.090 0.093 0.000 1.281 42 c CA -0.512 55.906 56.329 0.148 0.000 1.963 42 c CB 0.353 42.953 42.510 0.151 0.000 2.490 42 c HN 0.733 nan 8.230 nan 0.000 0.557 43 D N 1.468 121.913 120.400 0.075 0.000 2.359 43 D HA 0.284 4.926 4.640 0.004 0.000 0.230 43 D C 0.231 176.570 176.300 0.064 0.000 1.118 43 D CA -0.346 53.691 54.000 0.062 0.000 0.844 43 D CB 0.813 41.643 40.800 0.051 0.000 1.059 43 D HN 0.630 nan 8.370 nan 0.000 0.493 44 c N 2.250 120.896 118.600 0.078 0.000 2.906 44 c HA 0.154 4.726 4.570 0.004 0.000 0.274 44 c C 0.860 175.008 174.090 0.095 0.000 1.257 44 c CA -0.252 56.135 56.329 0.096 0.000 1.695 44 c CB -1.093 41.499 42.510 0.137 0.000 1.958 44 c HN 0.581 nan 8.230 nan 0.000 0.619 45 T N 2.560 117.158 114.554 0.073 0.000 2.596 45 T HA -0.063 4.289 4.350 0.004 0.000 0.252 45 T C 0.831 175.568 174.700 0.063 0.000 1.033 45 T CA 0.968 63.105 62.100 0.061 0.000 1.215 45 T CB -0.268 68.624 68.868 0.040 0.000 1.011 45 T HN 0.643 nan 8.240 nan 0.000 0.498 46 R N 0.453 120.997 120.500 0.072 0.000 3.770 46 R HA -0.221 4.121 4.340 0.004 0.000 0.305 46 R C 1.603 177.956 176.300 0.089 0.000 1.184 46 R CA 1.051 57.193 56.100 0.069 0.000 0.823 46 R CB -2.519 27.809 30.300 0.047 0.000 1.285 46 R HN 0.911 nan 8.270 nan 0.000 0.499 47 T N -5.086 109.541 114.554 0.121 0.000 2.937 47 T HA 0.216 4.569 4.350 0.004 0.000 0.260 47 T C 1.608 176.461 174.700 0.255 0.000 1.051 47 T CA 1.168 63.368 62.100 0.167 0.000 1.141 47 T CB 0.616 69.584 68.868 0.167 0.000 0.879 47 T HN 0.666 nan 8.240 nan 0.000 0.459 48 G N 0.585 109.509 108.800 0.207 0.000 2.278 48 G HA2 -0.082 3.880 3.960 0.004 0.000 0.210 48 G HA3 -0.082 3.880 3.960 0.004 0.000 0.210 48 G C -0.122 174.761 174.900 -0.029 0.000 1.000 48 G CA -0.318 44.835 45.100 0.089 0.000 0.635 48 G HN 0.499 nan 8.290 nan 0.000 0.495 49 F N 0.690 120.646 119.950 0.010 0.000 2.541 49 F HA 0.834 5.364 4.527 0.004 0.000 0.331 49 F C 0.418 176.237 175.800 0.032 0.000 1.057 49 F CA -1.131 56.833 58.000 -0.061 0.000 0.975 49 F CB 1.261 40.210 39.000 -0.086 0.000 1.246 49 F HN 0.312 nan 8.300 nan 0.000 0.484 50 Y N -1.050 119.373 120.300 0.207 0.000 2.669 50 Y HA 0.959 5.511 4.550 0.004 0.000 0.335 50 Y C -0.095 175.876 175.900 0.119 0.000 1.116 50 Y CA -1.642 56.534 58.100 0.128 0.000 1.081 50 Y CB 1.337 39.842 38.460 0.074 0.000 1.297 50 Y HN 0.975 nan 8.280 nan 0.000 0.484 51 G N 0.132 109.141 108.800 0.348 0.000 2.316 51 G HA2 -0.097 3.865 3.960 0.004 0.000 0.349 51 G HA3 -0.097 3.865 3.960 0.004 0.000 0.349 51 G C -0.109 174.874 174.900 0.139 0.000 1.274 51 G CA -0.153 45.076 45.100 0.215 0.000 1.018 51 G HN 1.016 nan 8.290 nan 0.000 0.486 52 E N -0.516 119.742 120.200 0.096 0.000 2.072 52 E HA -0.019 4.334 4.350 0.004 0.000 0.190 52 E C 1.359 178.024 176.600 0.109 0.000 0.982 52 E CA 1.261 57.704 56.400 0.071 0.000 0.803 52 E CB -0.046 29.676 29.700 0.036 0.000 0.755 52 E HN 0.330 nan 8.360 nan 0.000 0.453 53 N N -0.302 118.457 118.700 0.099 0.000 2.238 53 N HA 0.089 4.831 4.740 0.004 0.000 0.222 53 N C -0.645 174.881 175.510 0.027 0.000 1.133 53 N CA 0.368 53.470 53.050 0.088 0.000 0.854 53 N CB 0.468 38.995 38.487 0.067 0.000 1.041 53 N HN 0.155 nan 8.380 nan 0.000 0.510 54 c N 0.554 119.186 118.600 0.054 0.000 4.350 54 c HA -0.126 4.446 4.570 0.004 0.000 0.302 54 c C 1.912 175.987 174.090 -0.026 0.000 1.390 54 c CA 1.006 57.365 56.329 0.049 0.000 2.016 54 c CB -3.034 39.483 42.510 0.013 0.000 1.271 54 c HN 0.594 nan 8.230 nan 0.000 0.760 55 T N -4.224 110.340 114.554 0.016 0.000 3.034 55 T HA 0.097 4.449 4.350 0.004 0.000 0.248 55 T C 0.547 175.352 174.700 0.176 0.000 1.040 55 T CA 0.986 63.093 62.100 0.011 0.000 1.107 55 T CB -0.011 68.853 68.868 -0.006 0.000 0.932 55 T HN 0.558 nan 8.240 nan 0.000 0.474 56 T N 5.490 120.054 114.554 0.017 0.000 2.814 56 T HA 0.363 4.715 4.350 0.004 0.000 0.297 56 T C -2.587 171.860 174.700 -0.422 0.000 0.956 56 T CA -0.987 60.986 62.100 -0.212 0.000 1.123 56 T CB 1.038 69.642 68.868 -0.441 0.000 0.902 56 T HN 0.257 nan 8.240 nan 0.000 0.528 57 P HA 0.283 nan 4.420 nan 0.000 0.284 57 P C 0.071 177.102 177.300 -0.448 0.000 1.253 57 P CA -0.535 62.160 63.100 -0.676 0.000 0.800 57 P CB 1.006 32.380 31.700 -0.543 0.000 0.961 58 E N 0.898 120.899 120.200 -0.332 0.000 2.451 58 E HA -0.038 4.314 4.350 0.004 0.000 0.256 58 E C 0.782 177.383 176.600 0.001 0.000 1.294 58 E CA -0.169 56.236 56.400 0.007 0.000 1.005 58 E CB 0.063 29.788 29.700 0.042 0.000 0.990 58 E HN 0.379 nan 8.360 nan 0.000 0.505 59 F N 0.728 120.663 119.950 -0.026 0.000 2.051 59 F HA -0.178 4.351 4.527 0.004 0.000 0.296 59 F C 1.807 177.570 175.800 -0.062 0.000 1.122 59 F CA 1.377 59.356 58.000 -0.035 0.000 1.201 59 F CB -0.146 38.848 39.000 -0.010 0.000 0.978 59 F HN 0.289 nan 8.300 nan 0.000 0.472 60 L N -0.060 121.190 121.223 0.045 0.000 2.191 60 L HA -0.185 4.157 4.340 0.004 0.000 0.212 60 L C 2.345 179.124 176.870 -0.152 0.000 1.103 60 L CA 1.873 56.678 54.840 -0.059 0.000 0.769 60 L CB -1.349 40.730 42.059 0.034 0.000 0.908 60 L HN 0.157 nan 8.230 nan 0.000 0.438 61 T N -1.316 113.123 114.554 -0.191 0.000 2.777 61 T HA -0.146 4.206 4.350 0.004 0.000 0.266 61 T C 2.096 176.635 174.700 -0.268 0.000 1.040 61 T CA 0.976 62.914 62.100 -0.270 0.000 1.141 61 T CB -0.094 68.470 68.868 -0.507 0.000 0.868 61 T HN 0.241 nan 8.240 nan 0.000 0.444 62 R N 0.158 120.480 120.500 -0.296 0.000 2.094 62 R HA -0.097 4.245 4.340 0.004 0.000 0.239 62 R C 2.293 178.459 176.300 -0.224 0.000 1.137 62 R CA 1.454 57.401 56.100 -0.255 0.000 0.943 62 R CB -0.535 29.591 30.300 -0.290 0.000 0.850 62 R HN 0.281 nan 8.270 nan 0.000 0.433 63 I N 1.172 121.571 120.570 -0.284 0.000 2.252 63 I HA -0.236 3.936 4.170 0.004 0.000 0.245 63 I C 2.097 178.132 176.117 -0.136 0.000 1.102 63 I CA 1.515 62.679 61.300 -0.227 0.000 1.385 63 I CB -0.323 37.513 38.000 -0.272 0.000 1.064 63 I HN 0.050 nan 8.210 nan 0.000 0.414 64 K N -0.016 120.310 120.400 -0.123 0.000 2.103 64 K HA -0.139 4.183 4.320 0.004 0.000 0.207 64 K C 2.076 178.644 176.600 -0.054 0.000 1.048 64 K CA 1.274 57.514 56.287 -0.078 0.000 0.930 64 K CB -0.287 32.167 32.500 -0.077 0.000 0.716 64 K HN 0.303 nan 8.250 nan 0.000 0.444 65 L N 0.257 121.445 121.223 -0.058 0.000 2.056 65 L HA -0.180 4.162 4.340 0.004 0.000 0.207 65 L C 2.016 178.873 176.870 -0.022 0.000 1.078 65 L CA 0.620 55.447 54.840 -0.021 0.000 0.749 65 L CB -0.350 41.705 42.059 -0.007 0.000 0.901 65 L HN 0.108 nan 8.230 nan 0.000 0.433 66 L N -0.920 120.277 121.223 -0.043 0.000 2.217 66 L HA -0.140 4.202 4.340 0.004 0.000 0.211 66 L C 2.163 179.016 176.870 -0.028 0.000 1.107 66 L CA 1.345 56.163 54.840 -0.037 0.000 0.783 66 L CB -0.648 41.379 42.059 -0.054 0.000 0.919 66 L HN 0.147 nan 8.230 nan 0.000 0.442 67 L N -1.063 120.142 121.223 -0.031 0.000 2.168 67 L HA 0.050 4.392 4.340 0.004 0.000 0.203 67 L C 1.246 178.114 176.870 -0.003 0.000 1.078 67 L CA 0.767 55.595 54.840 -0.020 0.000 0.780 67 L CB -0.571 41.472 42.059 -0.026 0.000 0.939 67 L HN 0.092 nan 8.230 nan 0.000 0.451 68 K N 1.675 122.076 120.400 0.002 0.000 2.451 68 K HA 0.108 4.430 4.320 0.004 0.000 0.280 68 K C -2.128 174.492 176.600 0.033 0.000 1.020 68 K CA -1.210 55.092 56.287 0.025 0.000 1.008 68 K CB 0.562 33.076 32.500 0.024 0.000 0.917 68 K HN -0.025 nan 8.250 nan 0.000 0.478 69 P HA 0.119 nan 4.420 nan 0.000 0.284 69 P C -0.768 176.571 177.300 0.065 0.000 1.292 69 P CA -0.592 62.538 63.100 0.050 0.000 0.800 69 P CB 0.590 32.324 31.700 0.057 0.000 1.188 70 T N -4.109 110.481 114.554 0.060 0.000 2.874 70 T HA 0.283 4.635 4.350 0.004 0.000 0.281 70 T C -1.844 172.913 174.700 0.095 0.000 0.994 70 T CA -1.567 60.572 62.100 0.065 0.000 1.015 70 T CB 0.162 69.057 68.868 0.045 0.000 1.028 70 T HN 0.119 nan 8.240 nan 0.000 0.523 71 P HA -0.080 nan 4.420 nan 0.000 0.216 71 P C 1.336 178.725 177.300 0.148 0.000 1.150 71 P CA 0.921 64.098 63.100 0.127 0.000 0.837 71 P CB -0.008 31.752 31.700 0.100 0.000 0.786 72 N N -1.405 117.362 118.700 0.112 0.000 2.142 72 N HA -0.084 4.658 4.740 0.004 0.000 0.186 72 N C 1.669 177.286 175.510 0.178 0.000 1.023 72 N CA 1.458 54.587 53.050 0.132 0.000 0.852 72 N CB -1.300 37.233 38.487 0.077 0.000 0.998 72 N HN 0.138 nan 8.380 nan 0.000 0.424 73 T N 0.950 115.575 114.554 0.120 0.000 2.788 73 T HA -0.042 4.310 4.350 0.004 0.000 0.268 73 T C 2.116 176.908 174.700 0.154 0.000 1.044 73 T CA 0.837 62.997 62.100 0.101 0.000 1.139 73 T CB -0.194 68.707 68.868 0.055 0.000 0.867 73 T HN -0.005 nan 8.240 nan 0.000 0.454 74 V N 1.087 121.096 119.914 0.158 0.000 2.453 74 V HA -0.153 3.969 4.120 0.004 0.000 0.247 74 V C 2.372 178.539 176.094 0.121 0.000 1.048 74 V CA 1.467 63.856 62.300 0.149 0.000 1.049 74 V CB -0.732 31.195 31.823 0.173 0.000 0.672 74 V HN 0.618 nan 8.190 nan 0.000 0.457 75 H N -0.610 118.508 119.070 0.080 0.000 2.352 75 H HA -0.263 4.295 4.556 0.004 0.000 0.299 75 H C 2.299 177.640 175.328 0.022 0.000 1.097 75 H CA 2.464 58.533 56.048 0.035 0.000 1.311 75 H CB -0.182 29.649 29.762 0.116 0.000 1.377 75 H HN 0.540 nan 8.280 nan 0.000 0.504 76 Y N 1.077 121.405 120.300 0.045 0.000 2.181 76 Y HA -0.176 4.377 4.550 0.004 0.000 0.288 76 Y C 2.627 178.481 175.900 -0.077 0.000 1.146 76 Y CA 1.838 59.922 58.100 -0.026 0.000 1.164 76 Y CB -0.402 38.008 38.460 -0.083 0.000 0.982 76 Y HN 0.125 nan 8.280 nan 0.000 0.515 77 I N -0.406 120.247 120.570 0.138 0.000 2.315 77 I HA -0.271 3.901 4.170 0.004 0.000 0.248 77 I C 1.749 178.028 176.117 0.270 0.000 1.117 77 I CA 0.627 62.051 61.300 0.206 0.000 1.404 77 I CB -0.278 37.912 38.000 0.317 0.000 1.071 77 I HN 0.268 nan 8.210 nan 0.000 0.419 78 L N 0.514 121.667 121.223 -0.117 0.000 2.552 78 L HA -0.020 4.322 4.340 0.004 0.000 0.227 78 L C 1.921 178.410 176.870 -0.635 0.000 1.146 78 L CA 1.571 56.050 54.840 -0.600 0.000 0.858 78 L CB -1.171 40.054 42.059 -1.390 0.000 0.969 78 L HN 0.424 nan 8.230 nan 0.000 0.451 79 T N -5.667 108.645 114.554 -0.403 0.000 3.200 79 T HA 0.240 4.592 4.350 0.004 0.000 0.284 79 T C 0.489 175.020 174.700 -0.283 0.000 1.009 79 T CA -0.304 61.545 62.100 -0.418 0.000 0.907 79 T CB 0.244 68.801 68.868 -0.518 0.000 1.120 79 T HN 0.185 nan 8.240 nan 0.000 0.534 80 H N -0.346 118.624 119.070 -0.168 0.000 3.971 80 H HA 0.580 5.139 4.556 0.004 0.000 0.370 80 H C -0.376 174.946 175.328 -0.010 0.000 1.647 80 H CA -1.733 54.139 56.048 -0.294 0.000 1.211 80 H CB 0.043 29.205 29.762 -1.000 0.000 1.343 80 H HN 0.067 nan 8.280 nan 0.000 0.748 81 F N 0.980 121.030 119.950 0.167 0.000 2.871 81 F HA -0.306 4.223 4.527 0.004 0.000 0.226 81 F C 1.767 177.577 175.800 0.017 0.000 1.026 81 F CA 0.553 58.570 58.000 0.029 0.000 0.828 81 F CB -0.637 38.303 39.000 -0.099 0.000 0.683 81 F HN 0.422 nan 8.300 nan 0.000 0.831 82 K N 1.207 121.631 120.400 0.040 0.000 2.113 82 K HA -0.192 4.130 4.320 0.004 0.000 0.208 82 K C 2.253 178.865 176.600 0.021 0.000 1.047 82 K CA 1.505 57.708 56.287 -0.139 0.000 0.928 82 K CB -0.490 31.751 32.500 -0.432 0.000 0.716 82 K HN 0.567 nan 8.250 nan 0.000 0.446 83 G N 0.703 109.515 108.800 0.020 0.000 2.491 83 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 83 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 83 G C 1.504 176.400 174.900 -0.008 0.000 1.180 83 G CA 1.187 46.292 45.100 0.007 0.000 0.774 83 G HN 0.216 nan 8.290 nan 0.000 0.562 84 V N -0.486 119.386 119.914 -0.071 0.000 2.307 84 V HA -0.146 3.976 4.120 0.004 0.000 0.245 84 V C 2.438 178.464 176.094 -0.114 0.000 1.045 84 V CA 1.739 63.924 62.300 -0.191 0.000 1.024 84 V CB -0.799 30.771 31.823 -0.420 0.000 0.651 84 V HN 0.603 nan 8.190 nan 0.000 0.449 85 W N 0.305 121.664 121.300 0.099 0.000 2.392 85 W HA -0.135 4.527 4.660 0.004 0.000 0.279 85 W C 2.419 179.012 176.519 0.123 0.000 1.225 85 W CA 1.160 58.595 57.345 0.150 0.000 1.233 85 W CB -0.510 29.075 29.460 0.208 0.000 1.122 85 W HN 0.266 nan 8.180 nan 0.000 0.561 86 N N 0.662 119.518 118.700 0.260 0.000 2.166 86 N HA -0.180 4.563 4.740 0.004 0.000 0.186 86 N C 1.419 177.010 175.510 0.135 0.000 1.019 86 N CA 1.727 54.875 53.050 0.163 0.000 0.856 86 N CB -0.268 38.274 38.487 0.091 0.000 0.993 86 N HN 0.028 nan 8.380 nan 0.000 0.426 87 I N -0.754 119.880 120.570 0.107 0.000 2.286 87 I HA -0.164 4.008 4.170 0.004 0.000 0.245 87 I C 1.862 178.054 176.117 0.125 0.000 1.104 87 I CA 0.506 61.856 61.300 0.083 0.000 1.397 87 I CB -0.117 37.904 38.000 0.035 0.000 1.072 87 I HN -0.014 nan 8.210 nan 0.000 0.417 88 V N 1.258 121.278 119.914 0.175 0.000 2.490 88 V HA -0.246 3.877 4.120 0.004 0.000 0.250 88 V C 2.130 178.398 176.094 0.291 0.000 1.061 88 V CA 1.696 64.146 62.300 0.249 0.000 1.064 88 V CB -0.906 31.134 31.823 0.361 0.000 0.670 88 V HN 0.460 nan 8.190 nan 0.000 0.461 89 N N 0.859 119.724 118.700 0.275 0.000 2.166 89 N HA -0.102 4.640 4.740 0.004 0.000 0.186 89 N C 1.275 176.853 175.510 0.113 0.000 1.019 89 N CA 1.098 54.246 53.050 0.163 0.000 0.856 89 N CB -0.373 38.180 38.487 0.111 0.000 0.993 89 N HN 0.507 nan 8.380 nan 0.000 0.426 90 N N 0.474 119.243 118.700 0.114 0.000 2.295 90 N HA 0.177 4.919 4.740 0.004 0.000 0.221 90 N C -0.484 175.084 175.510 0.097 0.000 1.129 90 N CA 0.114 53.216 53.050 0.088 0.000 0.836 90 N CB 0.965 39.495 38.487 0.073 0.000 1.040 90 N HN 0.251 nan 8.380 nan 0.000 0.494 91 I N 0.813 121.457 120.570 0.123 0.000 2.439 91 I HA 0.245 4.417 4.170 0.004 0.000 0.283 91 I C -1.755 174.458 176.117 0.159 0.000 1.023 91 I CA -2.038 59.349 61.300 0.145 0.000 1.100 91 I CB 2.521 40.624 38.000 0.172 0.000 1.238 91 I HN -0.305 nan 8.210 nan 0.000 0.445 92 P HA -0.218 nan 4.420 nan 0.000 0.216 92 P C 1.637 179.038 177.300 0.169 0.000 1.153 92 P CA 1.313 64.497 63.100 0.139 0.000 0.858 92 P CB 0.129 31.904 31.700 0.126 0.000 0.789 93 F N 0.254 120.249 119.950 0.074 0.000 2.065 93 F HA -0.205 4.324 4.527 0.004 0.000 0.298 93 F C 2.031 177.886 175.800 0.091 0.000 1.112 93 F CA 1.610 59.653 58.000 0.072 0.000 1.212 93 F CB -1.091 37.943 39.000 0.057 0.000 0.975 93 F HN -0.244 nan 8.300 nan 0.000 0.476 94 L N -0.108 121.041 121.223 -0.124 0.000 2.027 94 L HA -0.161 4.181 4.340 0.004 0.000 0.206 94 L C 2.805 179.666 176.870 -0.015 0.000 1.074 94 L CA 1.563 56.288 54.840 -0.191 0.000 0.745 94 L CB -0.662 41.425 42.059 0.048 0.000 0.898 94 L HN 0.106 nan 8.230 nan 0.000 0.433 95 R N -0.272 120.313 120.500 0.143 0.000 2.103 95 R HA -0.184 4.158 4.340 0.004 0.000 0.242 95 R C 2.362 178.808 176.300 0.242 0.000 1.142 95 R CA 2.016 58.298 56.100 0.303 0.000 0.960 95 R CB -0.119 30.299 30.300 0.197 0.000 0.858 95 R HN 0.243 nan 8.270 nan 0.000 0.439 96 S N 1.012 116.767 115.700 0.091 0.000 2.368 96 S HA -0.132 4.340 4.470 0.004 0.000 0.224 96 S C 1.826 176.433 174.600 0.010 0.000 1.029 96 S CA 1.111 59.342 58.200 0.053 0.000 0.988 96 S CB -0.256 62.960 63.200 0.026 0.000 0.838 96 S HN 0.363 nan 8.310 nan 0.000 0.462 97 L N 1.250 122.406 121.223 -0.111 0.000 2.042 97 L HA -0.135 4.207 4.340 0.004 0.000 0.210 97 L C 1.874 178.733 176.870 -0.017 0.000 1.076 97 L CA 1.241 56.001 54.840 -0.133 0.000 0.749 97 L CB -0.257 41.594 42.059 -0.346 0.000 0.893 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 I N -0.868 119.710 120.570 0.013 0.000 2.233 98 I HA -0.278 3.895 4.170 0.004 0.000 0.243 98 I C 2.488 178.672 176.117 0.112 0.000 1.093 98 I CA 1.444 62.732 61.300 -0.020 0.000 1.380 98 I CB -1.024 36.816 38.000 -0.266 0.000 1.067 98 I HN 0.409 nan 8.210 nan 0.000 0.413 99 M N 1.111 120.876 119.600 0.275 0.000 2.159 99 M HA -0.212 4.270 4.480 0.004 0.000 0.263 99 M C 2.168 178.565 176.300 0.162 0.000 1.063 99 M CA 1.770 57.249 55.300 0.299 0.000 1.110 99 M CB -0.550 32.225 32.600 0.291 0.000 1.374 99 M HN 0.054 nan 8.290 nan 0.000 0.411 100 K N -1.434 119.033 120.400 0.110 0.000 2.147 100 K HA -0.230 4.092 4.320 0.004 0.000 0.205 100 K C 2.083 178.734 176.600 0.085 0.000 1.049 100 K CA 1.558 57.880 56.287 0.060 0.000 0.936 100 K CB -0.447 32.075 32.500 0.035 0.000 0.722 100 K HN 0.508 nan 8.250 nan 0.000 0.446 101 Y N 1.102 121.406 120.300 0.007 0.000 2.114 101 Y HA -0.263 4.289 4.550 0.004 0.000 0.284 101 Y C 1.962 177.885 175.900 0.037 0.000 1.143 101 Y CA 1.925 60.031 58.100 0.010 0.000 1.135 101 Y CB -0.454 37.999 38.460 -0.011 0.000 0.980 101 Y HN -0.022 nan 8.280 nan 0.000 0.499 102 V N -0.953 119.014 119.914 0.089 0.000 2.407 102 V HA -0.210 3.912 4.120 0.004 0.000 0.248 102 V C 2.056 178.139 176.094 -0.019 0.000 1.055 102 V CA 1.731 64.047 62.300 0.026 0.000 1.049 102 V CB -0.999 30.939 31.823 0.192 0.000 0.662 102 V HN 0.382 nan 8.190 nan 0.000 0.455 103 L N 1.978 123.206 121.223 0.009 0.000 1.943 103 L HA -0.114 4.228 4.340 0.004 0.000 0.215 103 L C 3.106 179.964 176.870 -0.021 0.000 1.074 103 L CA 3.175 58.011 54.840 -0.007 0.000 0.759 103 L CB -1.748 40.284 42.059 -0.046 0.000 0.888 103 L HN 0.709 nan 8.230 nan 0.000 0.433 104 T N -3.301 111.225 114.554 -0.047 0.000 2.777 104 T HA -0.178 4.174 4.350 0.004 0.000 0.266 104 T C 2.061 176.733 174.700 -0.047 0.000 1.040 104 T CA 1.436 63.523 62.100 -0.021 0.000 1.141 104 T CB -0.998 67.859 68.868 -0.019 0.000 0.868 104 T HN 0.404 nan 8.240 nan 0.000 0.444 105 S N 1.942 117.523 115.700 -0.199 0.000 2.407 105 S HA -0.214 4.258 4.470 0.004 0.000 0.235 105 S C 2.154 176.770 174.600 0.028 0.000 1.036 105 S CA 1.263 59.318 58.200 -0.242 0.000 1.013 105 S CB -0.566 62.251 63.200 -0.639 0.000 0.820 105 S HN 0.446 nan 8.310 nan 0.000 0.476 106 R N 1.024 121.548 120.500 0.040 0.000 2.275 106 R HA 0.293 4.635 4.340 0.004 0.000 0.199 106 R C 2.442 178.814 176.300 0.120 0.000 0.989 106 R CA 0.763 56.923 56.100 0.101 0.000 1.016 106 R CB -0.440 29.884 30.300 0.040 0.000 0.918 106 R HN 0.486 nan 8.270 nan 0.000 0.473 107 S N 0.217 116.014 115.700 0.162 0.000 2.359 107 S HA -0.265 4.207 4.470 0.004 0.000 0.222 107 S C 1.658 176.322 174.600 0.107 0.000 1.038 107 S CA 1.849 60.132 58.200 0.139 0.000 1.051 107 S CB -0.617 62.676 63.200 0.155 0.000 0.944 107 S HN 0.650 nan 8.310 nan 0.000 0.433 108 Y N 1.026 121.295 120.300 -0.052 0.000 2.425 108 Y HA -0.101 4.451 4.550 0.004 0.000 0.285 108 Y C 1.632 177.460 175.900 -0.119 0.000 1.170 108 Y CA 0.414 58.471 58.100 -0.071 0.000 1.304 108 Y CB -0.395 38.032 38.460 -0.055 0.000 0.972 108 Y HN 0.097 nan 8.280 nan 0.000 0.558 109 L N 0.784 121.683 121.223 -0.539 0.000 2.291 109 L HA 0.041 4.383 4.340 0.004 0.000 0.214 109 L C 0.502 177.093 176.870 -0.464 0.000 1.120 109 L CA 0.600 55.031 54.840 -0.683 0.000 0.799 109 L CB -0.752 40.955 42.059 -0.587 0.000 0.925 109 L HN 0.312 nan 8.230 nan 0.000 0.446 110 I N -0.045 120.368 120.570 -0.262 0.000 2.433 110 I HA 0.231 4.403 4.170 0.004 0.000 0.292 110 I C -0.436 175.619 176.117 -0.104 0.000 1.001 110 I CA -1.201 60.004 61.300 -0.158 0.000 1.119 110 I CB 1.573 39.514 38.000 -0.097 0.000 1.289 110 I HN -0.115 nan 8.210 nan 0.000 0.438 111 D N 3.959 124.319 120.400 -0.065 0.000 2.339 111 D HA 0.270 4.912 4.640 0.004 0.000 0.256 111 D C 0.016 176.280 176.300 -0.061 0.000 1.214 111 D CA 0.450 54.412 54.000 -0.064 0.000 0.877 111 D CB 0.966 41.733 40.800 -0.054 0.000 1.111 111 D HN 0.352 nan 8.370 nan 0.000 0.478 112 S N 2.562 118.212 115.700 -0.083 0.000 2.609 112 S HA 0.383 4.855 4.470 0.004 0.000 0.250 112 S C -2.755 171.793 174.600 -0.087 0.000 1.112 112 S CA -1.246 56.899 58.200 -0.092 0.000 1.102 112 S CB 0.618 63.731 63.200 -0.144 0.000 1.124 112 S HN 0.034 nan 8.310 nan 0.000 0.460 113 P HA 0.299 nan 4.420 nan 0.000 0.269 113 P C -2.594 174.702 177.300 -0.006 0.000 1.209 113 P CA -0.920 62.193 63.100 0.021 0.000 0.776 113 P CB -0.026 31.722 31.700 0.079 0.000 0.876 114 P HA 0.107 nan 4.420 nan 0.000 0.279 114 P C 0.046 177.300 177.300 -0.077 0.000 1.252 114 P CA -0.198 62.875 63.100 -0.044 0.000 0.811 114 P CB 1.035 32.688 31.700 -0.080 0.000 1.035 115 T N -0.855 113.599 114.554 -0.166 0.000 3.587 115 T HA 0.170 4.522 4.350 0.004 0.000 0.221 115 T C 0.667 175.155 174.700 -0.354 0.000 0.921 115 T CA 0.390 62.260 62.100 -0.383 0.000 1.426 115 T CB -0.917 67.512 68.868 -0.732 0.000 1.340 115 T HN 0.270 nan 8.240 nan 0.000 0.423 116 Y N 3.391 123.649 120.300 -0.071 0.000 2.340 116 Y HA 0.609 5.162 4.550 0.004 0.000 0.327 116 Y C 0.773 176.594 175.900 -0.132 0.000 1.321 116 Y CA -0.727 57.315 58.100 -0.096 0.000 1.433 116 Y CB 0.552 38.962 38.460 -0.084 0.000 1.373 116 Y HN 0.689 nan 8.280 nan 0.000 0.538 117 N N -2.917 115.783 118.700 0.001 0.000 3.243 117 N HA 0.098 4.840 4.740 0.004 0.000 0.280 117 N C -0.261 175.124 175.510 -0.209 0.000 1.545 117 N CA -0.671 52.280 53.050 -0.165 0.000 0.854 117 N CB 0.532 38.772 38.487 -0.411 0.000 1.612 117 N HN 0.422 nan 8.380 nan 0.000 0.577 118 V N 0.086 119.825 119.914 -0.292 0.000 2.370 118 V HA -0.275 3.847 4.120 0.004 0.000 0.252 118 V C 1.433 177.374 176.094 -0.256 0.000 1.068 118 V CA 2.324 64.462 62.300 -0.270 0.000 1.061 118 V CB -0.908 30.696 31.823 -0.365 0.000 0.656 118 V HN 0.727 nan 8.190 nan 0.000 0.455 119 H N -3.564 115.336 119.070 -0.283 0.000 2.582 119 H HA 0.209 4.767 4.556 0.004 0.000 0.269 119 H C -0.226 174.718 175.328 -0.639 0.000 0.962 119 H CA 0.054 55.844 56.048 -0.430 0.000 1.230 119 H CB 0.336 29.776 29.762 -0.536 0.000 1.445 119 H HN 0.467 nan 8.280 nan 0.000 0.528 120 Y N -0.015 120.194 120.300 -0.150 0.000 2.328 120 Y HA 0.303 4.855 4.550 0.004 0.000 0.333 120 Y C 1.060 176.834 175.900 -0.211 0.000 0.958 120 Y CA -0.833 57.072 58.100 -0.325 0.000 1.167 120 Y CB 1.884 40.074 38.460 -0.449 0.000 1.151 120 Y HN 0.088 nan 8.280 nan 0.000 0.470 121 G N 2.606 111.368 108.800 -0.062 0.000 2.985 121 G HA2 0.029 3.991 3.960 0.004 0.000 0.209 121 G HA3 0.029 3.991 3.960 0.004 0.000 0.209 121 G C -0.326 174.750 174.900 0.293 0.000 1.165 121 G CA 0.262 45.392 45.100 0.051 0.000 0.776 121 G HN 0.613 nan 8.290 nan 0.000 0.541 122 Y N -1.817 118.696 120.300 0.355 0.000 2.545 122 Y HA 0.698 5.251 4.550 0.004 0.000 0.348 122 Y C -0.161 175.819 175.900 0.133 0.000 1.002 122 Y CA -2.281 55.990 58.100 0.286 0.000 1.039 122 Y CB 1.053 39.610 38.460 0.162 0.000 1.271 122 Y HN -0.247 nan 8.280 nan 0.000 0.467 123 K N 2.194 122.660 120.400 0.111 0.000 2.412 123 K HA 0.430 4.752 4.320 0.004 0.000 0.281 123 K C -0.329 176.291 176.600 0.032 0.000 1.027 123 K CA 0.117 56.352 56.287 -0.086 0.000 0.989 123 K CB 0.553 32.966 32.500 -0.144 0.000 0.935 123 K HN 0.887 nan 8.250 nan 0.000 0.475 124 S N 1.471 117.107 115.700 -0.107 0.000 2.588 124 S HA 0.204 4.676 4.470 0.004 0.000 0.275 124 S C 0.216 174.793 174.600 -0.037 0.000 1.130 124 S CA -1.113 57.027 58.200 -0.099 0.000 0.855 124 S CB 0.847 63.762 63.200 -0.474 0.000 1.116 124 S HN 0.893 nan 8.310 nan 0.000 0.472 125 W N 1.377 122.622 121.300 -0.091 0.000 2.388 125 W HA -0.099 4.563 4.660 0.004 0.000 0.294 125 W C 1.650 178.167 176.519 -0.003 0.000 1.212 125 W CA 2.216 59.564 57.345 0.005 0.000 1.271 125 W CB -0.125 29.344 29.460 0.015 0.000 1.126 125 W HN 1.049 nan 8.180 nan 0.000 0.535 126 E N 0.877 121.057 120.200 -0.034 0.000 2.051 126 E HA -0.186 4.166 4.350 0.004 0.000 0.192 126 E C 2.188 178.697 176.600 -0.152 0.000 0.991 126 E CA 2.452 58.807 56.400 -0.075 0.000 0.799 126 E CB -0.727 28.915 29.700 -0.096 0.000 0.748 126 E HN 0.083 nan 8.360 nan 0.000 0.449 127 A N -0.358 122.268 122.820 -0.323 0.000 1.933 127 A HA -0.111 4.211 4.320 0.004 0.000 0.218 127 A C 2.168 179.625 177.584 -0.211 0.000 1.175 127 A CA 1.400 53.287 52.037 -0.249 0.000 0.628 127 A CB -0.857 17.990 19.000 -0.255 0.000 0.814 127 A HN 0.476 nan 8.150 nan 0.000 0.444 128 F N 1.719 121.427 119.950 -0.405 0.000 2.187 128 F HA -0.105 4.424 4.527 0.004 0.000 0.295 128 F C 2.560 178.042 175.800 -0.530 0.000 1.091 128 F CA 1.780 59.479 58.000 -0.502 0.000 1.308 128 F CB -0.234 38.349 39.000 -0.695 0.000 1.030 128 F HN 0.267 nan 8.300 nan 0.000 0.487 129 S N -0.629 114.664 115.700 -0.678 0.000 2.377 129 S HA -0.092 4.380 4.470 0.004 0.000 0.223 129 S C 1.056 175.477 174.600 -0.298 0.000 1.030 129 S CA 0.407 58.260 58.200 -0.578 0.000 0.970 129 S CB -0.745 62.243 63.200 -0.354 0.000 0.830 129 S HN 0.361 nan 8.310 nan 0.000 0.473 130 N N 1.973 120.602 118.700 -0.118 0.000 2.448 130 N HA 0.206 4.948 4.740 0.004 0.000 0.250 130 N C 0.456 176.009 175.510 0.072 0.000 1.136 130 N CA -0.158 52.929 53.050 0.061 0.000 0.953 130 N CB 0.037 38.696 38.487 0.286 0.000 1.251 130 N HN 0.348 nan 8.380 nan 0.000 0.502 131 L N 1.539 122.760 121.223 -0.003 0.000 2.362 131 L HA -0.075 4.267 4.340 0.004 0.000 0.219 131 L C 1.950 178.893 176.870 0.121 0.000 1.134 131 L CA 0.436 55.305 54.840 0.048 0.000 0.807 131 L CB -0.183 41.894 42.059 0.030 0.000 0.927 131 L HN 0.382 nan 8.230 nan 0.000 0.447 132 S N -1.583 114.140 115.700 0.039 0.000 2.469 132 S HA -0.077 4.396 4.470 0.004 0.000 0.238 132 S C 0.509 175.067 174.600 -0.071 0.000 0.998 132 S CA 0.653 58.834 58.200 -0.030 0.000 0.957 132 S CB -0.259 62.918 63.200 -0.038 0.000 0.764 132 S HN 0.256 nan 8.310 nan 0.000 0.514 133 Y N 0.103 120.388 120.300 -0.025 0.000 2.301 133 Y HA 0.287 4.839 4.550 0.004 0.000 0.328 133 Y C 0.224 176.050 175.900 -0.123 0.000 1.242 133 Y CA -0.923 57.050 58.100 -0.212 0.000 1.323 133 Y CB 0.341 38.676 38.460 -0.208 0.000 1.266 133 Y HN 0.048 nan 8.280 nan 0.000 0.527 134 Y N 0.730 121.085 120.300 0.092 0.000 2.336 134 Y HA 0.109 4.661 4.550 0.003 0.000 0.331 134 Y C 0.979 176.902 175.900 0.039 0.000 1.211 134 Y CA -0.174 57.987 58.100 0.101 0.000 1.346 134 Y CB 0.618 39.096 38.460 0.030 0.000 1.271 134 Y HN 0.549 nan 8.280 nan 0.000 0.538 135 T N 2.888 117.549 114.554 0.179 0.000 2.771 135 T HA 0.447 4.799 4.350 0.004 0.000 0.290 135 T C -0.373 174.350 174.700 0.038 0.000 1.005 135 T CA -0.639 61.489 62.100 0.046 0.000 0.944 135 T CB 0.342 69.204 68.868 -0.010 0.000 1.147 135 T HN 0.438 nan 8.240 nan 0.000 0.534 136 R N 0.415 120.940 120.500 0.042 0.000 2.538 136 R HA 0.557 4.899 4.340 0.004 0.000 0.292 136 R C 0.596 176.975 176.300 0.132 0.000 1.008 136 R CA -0.434 55.694 56.100 0.047 0.000 0.896 136 R CB 1.430 31.739 30.300 0.015 0.000 1.187 136 R HN 0.702 nan 8.270 nan 0.000 0.440 137 A N 3.755 126.681 122.820 0.177 0.000 1.897 137 A HA 0.141 4.463 4.320 0.004 0.000 0.215 137 A C 0.699 178.354 177.584 0.117 0.000 1.181 137 A CA 0.981 53.183 52.037 0.275 0.000 0.620 137 A CB 0.171 19.531 19.000 0.600 0.000 0.821 137 A HN 0.470 nan 8.150 nan 0.000 0.443 138 L N 0.639 121.858 121.223 -0.008 0.000 2.346 138 L HA 0.374 4.716 4.340 0.004 0.000 0.274 138 L C -2.383 174.286 176.870 -0.334 0.000 1.007 138 L CA -2.552 52.117 54.840 -0.284 0.000 0.818 138 L CB 2.275 43.961 42.059 -0.622 0.000 1.284 138 L HN 0.079 nan 8.230 nan 0.000 0.424 139 P HA 0.164 nan 4.420 nan 0.000 0.271 139 P C -2.707 174.417 177.300 -0.294 0.000 1.233 139 P CA -1.281 61.469 63.100 -0.582 0.000 0.789 139 P CB -0.445 30.706 31.700 -0.917 0.000 0.951 140 P HA 0.101 nan 4.420 nan 0.000 0.278 140 P C -0.439 176.817 177.300 -0.073 0.000 1.238 140 P CA -0.206 62.843 63.100 -0.086 0.000 0.794 140 P CB 0.283 31.958 31.700 -0.042 0.000 0.955 141 V N 2.264 122.160 119.914 -0.029 0.000 2.529 141 V HA 0.180 4.302 4.120 0.004 0.000 0.292 141 V C 1.070 177.166 176.094 0.003 0.000 1.028 141 V CA -0.125 62.165 62.300 -0.017 0.000 1.074 141 V CB -0.233 31.597 31.823 0.012 0.000 0.958 141 V HN 0.728 nan 8.190 nan 0.000 0.481 142 A N 4.000 126.822 122.820 0.004 0.000 2.520 142 A HA 0.098 4.420 4.320 0.004 0.000 0.235 142 A C 1.162 178.765 177.584 0.031 0.000 1.065 142 A CA -0.206 51.846 52.037 0.025 0.000 0.764 142 A CB -0.030 18.990 19.000 0.034 0.000 1.002 142 A HN 0.898 nan 8.150 nan 0.000 0.502 143 D N 0.444 120.867 120.400 0.038 0.000 2.178 143 D HA -0.127 4.515 4.640 0.004 0.000 0.202 143 D C 1.194 177.516 176.300 0.037 0.000 0.974 143 D CA 1.716 55.739 54.000 0.038 0.000 0.841 143 D CB -0.002 40.821 40.800 0.038 0.000 0.953 143 D HN 0.786 nan 8.370 nan 0.000 0.478 144 D N -0.115 120.308 120.400 0.040 0.000 2.328 144 D HA -0.058 4.584 4.640 0.004 0.000 0.221 144 D C 0.163 176.485 176.300 0.036 0.000 1.072 144 D CA -0.228 53.795 54.000 0.040 0.000 0.850 144 D CB -0.593 40.236 40.800 0.048 0.000 0.922 144 D HN 0.005 nan 8.370 nan 0.000 0.516 145 c N 2.493 121.112 118.600 0.032 0.000 2.676 145 c HA 0.122 4.694 4.570 0.004 0.000 0.416 145 c C -0.181 173.925 174.090 0.026 0.000 1.299 145 c CA -1.023 55.321 56.329 0.026 0.000 2.048 145 c CB 1.212 43.733 42.510 0.018 0.000 2.713 145 c HN 0.302 nan 8.230 nan 0.000 0.624 146 P HA -0.047 nan 4.420 nan 0.000 0.215 146 P C 0.553 177.868 177.300 0.026 0.000 1.157 146 P CA 1.583 64.698 63.100 0.024 0.000 0.863 146 P CB -0.204 31.510 31.700 0.023 0.000 0.787 147 T N -5.053 109.517 114.554 0.028 0.000 2.950 147 T HA 0.442 4.794 4.350 0.004 0.000 0.288 147 T C -2.167 172.557 174.700 0.039 0.000 1.035 147 T CA -2.153 59.967 62.100 0.034 0.000 1.028 147 T CB 1.699 70.589 68.868 0.037 0.000 1.109 147 T HN -0.251 nan 8.240 nan 0.000 0.514 148 P HA 0.053 nan 4.420 nan 0.000 0.220 148 P C 0.965 178.304 177.300 0.065 0.000 1.148 148 P CA 1.004 64.138 63.100 0.058 0.000 0.803 148 P CB 0.061 31.802 31.700 0.068 0.000 0.782 149 M N -1.974 117.664 119.600 0.063 0.000 2.560 149 M HA 0.360 4.842 4.480 0.004 0.000 0.297 149 M C 1.094 177.409 176.300 0.026 0.000 1.201 149 M CA 0.284 55.618 55.300 0.057 0.000 0.973 149 M CB 0.119 32.764 32.600 0.075 0.000 1.401 149 M HN 0.085 nan 8.290 nan 0.000 0.497 150 G N 1.085 109.897 108.800 0.020 0.000 3.146 150 G HA2 -0.273 3.689 3.960 0.004 0.000 0.242 150 G HA3 -0.273 3.689 3.960 0.004 0.000 0.242 150 G C 0.371 175.276 174.900 0.008 0.000 1.853 150 G CA 0.568 45.669 45.100 0.001 0.000 1.465 150 G HN 0.407 nan 8.290 nan 0.000 0.537 151 V N -1.758 118.159 119.914 0.006 0.000 3.371 151 V HA 0.516 4.638 4.120 0.004 0.000 0.246 151 V C 0.938 177.045 176.094 0.021 0.000 1.303 151 V CA 1.306 63.613 62.300 0.012 0.000 1.156 151 V CB -0.024 31.802 31.823 0.004 0.000 0.929 151 V HN 0.522 nan 8.190 nan 0.000 0.459 152 K N 1.677 122.091 120.400 0.024 0.000 2.120 152 K HA 0.573 4.895 4.320 0.004 0.000 0.245 152 K C 0.648 177.280 176.600 0.053 0.000 1.024 152 K CA 0.545 56.854 56.287 0.036 0.000 0.906 152 K CB 0.523 33.044 32.500 0.035 0.000 1.051 152 K HN 0.836 nan 8.250 nan 0.000 0.491 153 G N 0.939 109.778 108.800 0.066 0.000 2.760 153 G HA2 -0.233 3.729 3.960 0.004 0.000 0.246 153 G HA3 -0.233 3.729 3.960 0.004 0.000 0.246 153 G C -0.936 173.998 174.900 0.056 0.000 1.359 153 G CA -0.682 44.466 45.100 0.080 0.000 0.861 153 G HN 0.671 nan 8.290 nan 0.000 0.541 154 N N 0.002 118.732 118.700 0.050 0.000 2.476 154 N HA 0.481 5.224 4.740 0.004 0.000 0.276 154 N C 1.462 176.988 175.510 0.027 0.000 1.204 154 N CA -0.572 52.496 53.050 0.031 0.000 0.974 154 N CB 0.740 39.237 38.487 0.017 0.000 1.204 154 N HN 0.543 nan 8.380 nan 0.000 0.543 155 K N 0.356 120.768 120.400 0.019 0.000 2.127 155 K HA -0.178 4.144 4.320 0.004 0.000 0.212 155 K C -0.369 176.241 176.600 0.017 0.000 1.050 155 K CA 1.776 58.073 56.287 0.017 0.000 0.929 155 K CB -0.138 32.369 32.500 0.011 0.000 0.715 155 K HN 0.646 nan 8.250 nan 0.000 0.457 156 E N -0.089 120.117 120.200 0.009 0.000 2.336 156 E HA 0.276 4.628 4.350 0.004 0.000 0.267 156 E C -0.686 175.913 176.600 -0.003 0.000 0.906 156 E CA -0.878 55.525 56.400 0.004 0.000 0.781 156 E CB 1.511 31.207 29.700 -0.007 0.000 1.261 156 E HN -0.184 nan 8.360 nan 0.000 0.436 157 L N 2.249 123.472 121.223 0.001 0.000 2.464 157 L HA 0.277 4.619 4.340 0.004 0.000 0.264 157 L C -1.788 175.020 176.870 -0.103 0.000 1.199 157 L CA -1.717 53.107 54.840 -0.027 0.000 0.818 157 L CB -1.005 41.075 42.059 0.034 0.000 1.102 157 L HN 0.453 nan 8.230 nan 0.000 0.473 158 P HA 0.022 nan 4.420 nan 0.000 0.272 158 P C -0.485 176.726 177.300 -0.148 0.000 1.223 158 P CA -0.582 62.377 63.100 -0.236 0.000 0.784 158 P CB 0.491 31.933 31.700 -0.429 0.000 0.923 159 D N 1.112 121.451 120.400 -0.102 0.000 2.658 159 D HA -0.093 4.549 4.640 0.004 0.000 0.230 159 D C 1.304 177.575 176.300 -0.049 0.000 1.118 159 D CA 0.594 54.557 54.000 -0.061 0.000 0.848 159 D CB 0.640 41.409 40.800 -0.051 0.000 1.160 159 D HN 0.302 nan 8.370 nan 0.000 0.497 160 S N 3.812 119.499 115.700 -0.021 0.000 2.383 160 S HA -0.216 4.256 4.470 0.004 0.000 0.227 160 S C 1.787 176.391 174.600 0.007 0.000 1.026 160 S CA 1.116 59.319 58.200 0.005 0.000 0.981 160 S CB -0.115 63.093 63.200 0.013 0.000 0.818 160 S HN 0.625 nan 8.310 nan 0.000 0.472 161 K N 1.316 121.713 120.400 -0.004 0.000 2.103 161 K HA -0.147 4.175 4.320 0.004 0.000 0.207 161 K C 2.149 178.745 176.600 -0.006 0.000 1.048 161 K CA 1.587 57.872 56.287 -0.004 0.000 0.930 161 K CB -0.227 32.267 32.500 -0.009 0.000 0.716 161 K HN 0.359 nan 8.250 nan 0.000 0.444 162 E N 0.082 120.272 120.200 -0.017 0.000 2.051 162 E HA -0.132 4.220 4.350 0.004 0.000 0.192 162 E C 1.813 178.407 176.600 -0.010 0.000 0.991 162 E CA 1.405 57.791 56.400 -0.023 0.000 0.799 162 E CB -0.040 29.632 29.700 -0.046 0.000 0.748 162 E HN 0.145 nan 8.360 nan 0.000 0.449 163 V N 1.100 121.016 119.914 0.003 0.000 2.295 163 V HA -0.269 3.853 4.120 0.004 0.000 0.246 163 V C 2.425 178.544 176.094 0.041 0.000 1.049 163 V CA 1.775 64.102 62.300 0.045 0.000 1.024 163 V CB -0.617 31.265 31.823 0.099 0.000 0.648 163 V HN 0.372 nan 8.190 nan 0.000 0.447 164 L N -0.077 121.169 121.223 0.038 0.000 1.963 164 L HA -0.316 4.026 4.340 0.004 0.000 0.220 164 L C 2.714 179.596 176.870 0.018 0.000 1.076 164 L CA 2.465 57.326 54.840 0.035 0.000 0.772 164 L CB -0.386 41.690 42.059 0.028 0.000 0.892 164 L HN 0.439 nan 8.230 nan 0.000 0.435 165 E N -0.647 119.558 120.200 0.008 0.000 2.072 165 E HA -0.230 4.122 4.350 0.004 0.000 0.191 165 E C 2.194 178.792 176.600 -0.003 0.000 0.985 165 E CA 1.129 57.529 56.400 0.000 0.000 0.801 165 E CB 0.057 29.754 29.700 -0.005 0.000 0.750 165 E HN 0.456 nan 8.360 nan 0.000 0.452 166 K N 0.228 120.626 120.400 -0.004 0.000 2.062 166 K HA -0.083 4.240 4.320 0.004 0.000 0.205 166 K C 1.901 178.495 176.600 -0.009 0.000 1.051 166 K CA 1.513 57.795 56.287 -0.009 0.000 0.941 166 K CB 0.349 32.841 32.500 -0.014 0.000 0.719 166 K HN 0.124 nan 8.250 nan 0.000 0.440 167 V N -2.824 117.089 119.914 -0.002 0.000 3.398 167 V HA 0.229 4.351 4.120 0.004 0.000 0.298 167 V C 0.970 177.056 176.094 -0.014 0.000 1.496 167 V CA -0.101 62.194 62.300 -0.009 0.000 1.044 167 V CB 0.027 31.848 31.823 -0.004 0.000 0.880 167 V HN 0.077 nan 8.190 nan 0.000 0.443 168 L N -0.369 120.852 121.223 -0.004 0.000 2.515 168 L HA 0.447 4.790 4.340 0.004 0.000 0.202 168 L C 0.927 177.799 176.870 0.004 0.000 1.056 168 L CA 0.085 54.923 54.840 -0.003 0.000 0.847 168 L CB 0.319 42.387 42.059 0.015 0.000 1.131 168 L HN 0.184 nan 8.230 nan 0.000 0.484 169 L N 1.663 122.889 121.223 0.006 0.000 2.514 169 L HA -0.019 4.323 4.340 0.004 0.000 0.280 169 L C 0.792 177.663 176.870 0.002 0.000 1.223 169 L CA 0.247 55.091 54.840 0.006 0.000 0.864 169 L CB 0.190 42.249 42.059 0.001 0.000 1.118 169 L HN 0.211 nan 8.230 nan 0.000 0.494 170 R N 3.363 123.868 120.500 0.008 0.000 2.401 170 R HA 0.075 4.417 4.340 0.004 0.000 0.299 170 R C 0.849 177.155 176.300 0.010 0.000 1.064 170 R CA -0.378 55.729 56.100 0.011 0.000 1.000 170 R CB 0.591 30.913 30.300 0.037 0.000 0.973 170 R HN 0.594 nan 8.270 nan 0.000 0.438 171 R N 2.793 123.296 120.500 0.005 0.000 2.090 171 R HA 0.102 4.444 4.340 0.004 0.000 0.219 171 R C 0.135 176.449 176.300 0.022 0.000 1.100 171 R CA 0.675 56.780 56.100 0.007 0.000 0.991 171 R CB 0.044 30.343 30.300 -0.001 0.000 0.893 171 R HN 0.634 nan 8.270 nan 0.000 0.443 172 E N -0.114 120.104 120.200 0.030 0.000 2.354 172 E HA 0.153 4.505 4.350 0.004 0.000 0.283 172 E C -1.807 174.840 176.600 0.079 0.000 0.938 172 E CA -0.609 55.825 56.400 0.057 0.000 0.777 172 E CB 1.614 31.333 29.700 0.032 0.000 1.222 172 E HN -0.007 nan 8.360 nan 0.000 0.423 173 F N 5.757 125.694 119.950 -0.022 0.000 2.506 173 F HA 0.274 4.804 4.527 0.004 0.000 0.369 173 F C -0.432 175.351 175.800 -0.028 0.000 1.114 173 F CA 0.037 58.023 58.000 -0.024 0.000 1.121 173 F CB 0.153 39.136 39.000 -0.027 0.000 1.104 173 F HN 0.332 nan 8.300 nan 0.000 0.564 174 I N 9.460 129.713 120.570 -0.528 0.000 2.337 174 I HA 0.216 4.388 4.170 0.004 0.000 0.291 174 I C -1.966 173.676 176.117 -0.791 0.000 1.046 174 I CA -1.955 59.067 61.300 -0.465 0.000 1.324 174 I CB 0.464 38.288 38.000 -0.292 0.000 1.409 174 I HN 0.429 nan 8.210 nan 0.000 0.494 175 P HA 0.089 nan 4.420 nan 0.000 0.284 175 P C -0.805 176.346 177.300 -0.249 0.000 1.253 175 P CA -0.406 62.472 63.100 -0.371 0.000 0.800 175 P CB 0.980 32.673 31.700 -0.012 0.000 0.961 176 D N 3.985 124.260 120.400 -0.208 0.000 2.450 176 D HA -0.004 4.638 4.640 0.004 0.000 0.247 176 D C -1.106 175.103 176.300 -0.152 0.000 1.162 176 D CA -1.449 52.431 54.000 -0.199 0.000 0.879 176 D CB 0.405 41.083 40.800 -0.204 0.000 1.163 176 D HN 0.202 nan 8.370 nan 0.000 0.472 177 P HA -0.122 nan 4.420 nan 0.000 0.222 177 P C 0.737 177.958 177.300 -0.132 0.000 1.153 177 P CA 0.917 63.941 63.100 -0.127 0.000 0.798 177 P CB 0.229 31.854 31.700 -0.125 0.000 0.796 178 Q N -0.724 118.962 119.800 -0.191 0.000 2.482 178 Q HA 0.136 4.478 4.340 0.004 0.000 0.209 178 Q C 1.163 177.092 176.000 -0.119 0.000 0.961 178 Q CA 0.658 56.333 55.803 -0.213 0.000 0.945 178 Q CB -0.443 28.069 28.738 -0.378 0.000 1.012 178 Q HN 0.309 nan 8.270 nan 0.000 0.515 179 G N 0.847 109.601 108.800 -0.076 0.000 2.179 179 G HA2 -0.278 3.684 3.960 0.004 0.000 0.260 179 G HA3 -0.278 3.684 3.960 0.004 0.000 0.260 179 G C 0.139 175.043 174.900 0.007 0.000 0.977 179 G CA 0.280 45.375 45.100 -0.009 0.000 0.641 179 G HN 0.326 nan 8.290 nan 0.000 0.533 180 S N 1.264 116.932 115.700 -0.053 0.000 2.563 180 S HA 0.352 4.824 4.470 0.004 0.000 0.294 180 S C 0.731 175.296 174.600 -0.058 0.000 1.279 180 S CA 0.724 58.810 58.200 -0.189 0.000 1.069 180 S CB 0.604 63.531 63.200 -0.455 0.000 0.828 180 S HN 1.052 nan 8.310 nan 0.000 0.497 181 N N 1.886 120.601 118.700 0.024 0.000 2.815 181 N HA 0.398 5.141 4.740 0.004 0.000 0.315 181 N C 0.611 176.238 175.510 0.195 0.000 1.320 181 N CA -0.969 52.155 53.050 0.123 0.000 0.846 181 N CB -0.003 38.567 38.487 0.137 0.000 1.344 181 N HN 0.235 nan 8.380 nan 0.000 0.593 182 M N -0.302 119.392 119.600 0.157 0.000 2.229 182 M HA 0.065 4.547 4.480 0.004 0.000 0.264 182 M C 1.516 177.960 176.300 0.241 0.000 1.063 182 M CA 1.151 56.478 55.300 0.045 0.000 1.114 182 M CB -1.104 31.389 32.600 -0.179 0.000 1.387 182 M HN 0.542 nan 8.290 nan 0.000 0.420 183 M N -0.971 118.869 119.600 0.399 0.000 2.144 183 M HA -0.214 4.269 4.480 0.004 0.000 0.260 183 M C 2.298 179.016 176.300 0.697 0.000 1.067 183 M CA 1.614 57.254 55.300 0.566 0.000 1.095 183 M CB -1.455 31.406 32.600 0.435 0.000 1.365 183 M HN 0.254 nan 8.290 nan 0.000 0.406 184 F N 0.942 121.131 119.950 0.398 0.000 2.113 184 F HA -0.067 4.462 4.527 0.003 0.000 0.297 184 F C 2.320 178.213 175.800 0.155 0.000 1.103 184 F CA 1.602 59.693 58.000 0.152 0.000 1.248 184 F CB -0.313 38.591 39.000 -0.161 0.000 0.999 184 F HN 0.101 nan 8.300 nan 0.000 0.475 185 A N 0.221 123.169 122.820 0.214 0.000 1.908 185 A HA -0.184 4.138 4.320 0.004 0.000 0.218 185 A C 1.986 179.510 177.584 -0.100 0.000 1.181 185 A CA 1.886 53.916 52.037 -0.012 0.000 0.627 185 A CB -1.482 17.433 19.000 -0.140 0.000 0.818 185 A HN 0.461 nan 8.150 nan 0.000 0.445 186 F N -1.994 118.058 119.950 0.170 0.000 2.367 186 F HA 0.071 4.600 4.527 0.003 0.000 0.298 186 F C 1.886 177.736 175.800 0.083 0.000 1.094 186 F CA 0.416 58.520 58.000 0.174 0.000 1.409 186 F CB -0.677 38.498 39.000 0.293 0.000 1.064 186 F HN 0.330 nan 8.300 nan 0.000 0.528 187 F N 0.696 120.699 119.950 0.087 0.000 2.102 187 F HA -0.135 4.394 4.527 0.003 0.000 0.298 187 F C 2.423 178.176 175.800 -0.078 0.000 1.105 187 F CA 1.337 59.199 58.000 -0.230 0.000 1.239 187 F CB -0.490 38.497 39.000 -0.023 0.000 0.991 187 F HN -0.075 nan 8.300 nan 0.000 0.474 188 A N -0.227 122.695 122.820 0.171 0.000 1.917 188 A HA -0.337 3.985 4.320 0.004 0.000 0.219 188 A C 2.155 179.770 177.584 0.052 0.000 1.182 188 A CA 2.241 54.392 52.037 0.189 0.000 0.633 188 A CB -1.056 17.968 19.000 0.040 0.000 0.819 188 A HN 0.637 nan 8.150 nan 0.000 0.448 189 Q N -1.769 118.019 119.800 -0.019 0.000 2.033 189 Q HA -0.177 4.165 4.340 0.004 0.000 0.196 189 Q C 2.160 178.007 176.000 -0.254 0.000 0.970 189 Q CA 1.166 56.876 55.803 -0.155 0.000 0.828 189 Q CB -0.399 28.262 28.738 -0.127 0.000 0.895 189 Q HN 0.854 nan 8.270 nan 0.000 0.440 190 H N -0.517 118.371 119.070 -0.303 0.000 2.319 190 H HA -0.190 4.368 4.556 0.004 0.000 0.299 190 H C 1.957 177.106 175.328 -0.297 0.000 1.092 190 H CA 1.830 57.668 56.048 -0.350 0.000 1.302 190 H CB -0.175 29.320 29.762 -0.444 0.000 1.373 190 H HN 0.384 nan 8.280 nan 0.000 0.497 191 F N 1.868 121.457 119.950 -0.602 0.000 2.075 191 F HA -0.211 4.318 4.527 0.003 0.000 0.297 191 F C 2.801 178.055 175.800 -0.909 0.000 1.113 191 F CA 2.387 59.937 58.000 -0.750 0.000 1.218 191 F CB -0.892 37.682 39.000 -0.711 0.000 0.984 191 F HN 0.211 nan 8.300 nan 0.000 0.472 192 T N -3.096 110.830 114.554 -1.046 0.000 3.023 192 T HA -0.130 4.222 4.350 0.004 0.000 0.266 192 T C 1.448 175.298 174.700 -1.417 0.000 1.093 192 T CA 1.383 62.449 62.100 -1.723 0.000 1.129 192 T CB -0.853 67.291 68.868 -1.207 0.000 0.899 192 T HN 0.368 nan 8.240 nan 0.000 0.491 193 H N 1.716 120.267 119.070 -0.864 0.000 2.556 193 H HA 0.122 4.680 4.556 0.004 0.000 0.268 193 H C 2.436 177.404 175.328 -0.600 0.000 0.996 193 H CA 0.906 56.646 56.048 -0.513 0.000 1.157 193 H CB -0.239 29.461 29.762 -0.103 0.000 1.355 193 H HN 0.736 nan 8.280 nan 0.000 0.597 194 Q N 0.238 119.526 119.800 -0.854 0.000 2.245 194 Q HA -0.092 4.250 4.340 0.004 0.000 0.201 194 Q C 0.629 176.304 176.000 -0.542 0.000 0.955 194 Q CA 1.227 56.594 55.803 -0.726 0.000 0.870 194 Q CB -0.173 27.982 28.738 -0.973 0.000 0.945 194 Q HN 0.597 nan 8.270 nan 0.000 0.461 195 F N -3.083 116.469 119.950 -0.663 0.000 2.724 195 F HA 0.514 5.044 4.527 0.004 0.000 0.310 195 F C -0.543 174.986 175.800 -0.452 0.000 1.107 195 F CA -1.205 56.453 58.000 -0.571 0.000 1.218 195 F CB 0.628 39.261 39.000 -0.612 0.000 1.042 195 F HN -0.217 nan 8.300 nan 0.000 0.540 196 F N 3.139 122.812 119.950 -0.462 0.000 2.363 196 F HA 0.488 5.017 4.527 0.003 0.000 0.366 196 F C -0.169 175.426 175.800 -0.341 0.000 1.083 196 F CA -1.679 56.106 58.000 -0.359 0.000 1.176 196 F CB 1.123 39.754 39.000 -0.615 0.000 1.432 196 F HN -0.008 nan 8.300 nan 0.000 0.482 197 K N 1.592 121.992 120.400 -0.000 0.000 3.029 197 K HA 0.224 4.546 4.320 0.004 0.000 0.169 197 K C -0.217 176.325 176.600 -0.097 0.000 1.090 197 K CA -0.314 55.913 56.287 -0.101 0.000 0.883 197 K CB 1.104 33.510 32.500 -0.156 0.000 1.080 197 K HN 0.248 nan 8.250 nan 0.000 0.613 198 T N 1.605 116.111 114.554 -0.079 0.000 2.908 198 T HA -0.076 4.276 4.350 0.004 0.000 0.301 198 T C 0.142 174.655 174.700 -0.312 0.000 1.019 198 T CA 0.446 62.447 62.100 -0.166 0.000 1.152 198 T CB 0.267 68.970 68.868 -0.276 0.000 0.966 198 T HN 0.269 nan 8.240 nan 0.000 0.540 199 D N 1.829 122.104 120.400 -0.208 0.000 2.453 199 D HA 0.041 4.683 4.640 0.004 0.000 0.223 199 D C 1.290 177.520 176.300 -0.116 0.000 1.183 199 D CA -0.238 53.675 54.000 -0.145 0.000 0.933 199 D CB 0.095 40.822 40.800 -0.122 0.000 1.038 199 D HN 0.544 nan 8.370 nan 0.000 0.513 200 H N 2.777 121.847 119.070 -0.001 0.000 2.352 200 H HA -0.107 4.451 4.556 0.004 0.000 0.299 200 H C 1.562 176.886 175.328 -0.008 0.000 1.097 200 H CA 1.112 57.166 56.048 0.010 0.000 1.311 200 H CB 0.431 30.195 29.762 0.004 0.000 1.377 200 H HN 0.433 nan 8.280 nan 0.000 0.504 201 K N 0.742 121.188 120.400 0.077 0.000 2.015 201 K HA -0.209 4.113 4.320 0.004 0.000 0.220 201 K C 2.470 179.041 176.600 -0.049 0.000 1.055 201 K CA 1.715 58.002 56.287 0.001 0.000 0.951 201 K CB -0.133 32.344 32.500 -0.038 0.000 0.725 201 K HN 0.215 nan 8.250 nan 0.000 0.449 202 R N -0.161 120.259 120.500 -0.133 0.000 2.080 202 R HA -0.049 4.293 4.340 0.004 0.000 0.236 202 R C 0.955 177.204 176.300 -0.085 0.000 1.137 202 R CA 1.158 57.084 56.100 -0.290 0.000 0.943 202 R CB -0.144 29.755 30.300 -0.669 0.000 0.846 202 R HN 0.428 nan 8.270 nan 0.000 0.431 203 G N -2.297 106.560 108.800 0.095 0.000 2.353 203 G HA2 -0.033 3.929 3.960 0.004 0.000 0.308 203 G HA3 -0.033 3.929 3.960 0.004 0.000 0.308 203 G C -2.540 172.505 174.900 0.242 0.000 1.418 203 G CA -0.815 44.421 45.100 0.227 0.000 0.966 203 G HN -0.175 nan 8.290 nan 0.000 0.638 204 P HA -0.062 nan 4.420 nan 0.000 0.216 204 P C 1.870 179.259 177.300 0.148 0.000 1.153 204 P CA 1.999 65.157 63.100 0.097 0.000 0.858 204 P CB -0.082 31.644 31.700 0.043 0.000 0.789 205 G N -1.920 106.938 108.800 0.095 0.000 2.776 205 G HA2 -0.020 3.942 3.960 0.004 0.000 0.209 205 G HA3 -0.020 3.942 3.960 0.004 0.000 0.209 205 G C 0.179 175.003 174.900 -0.127 0.000 1.145 205 G CA -0.049 45.063 45.100 0.021 0.000 0.791 205 G HN 0.192 nan 8.290 nan 0.000 0.530 206 F N -0.787 119.147 119.950 -0.025 0.000 2.470 206 F HA 0.616 5.145 4.527 0.003 0.000 0.329 206 F C 0.449 175.954 175.800 -0.492 0.000 1.072 206 F CA -0.711 57.120 58.000 -0.282 0.000 0.989 206 F CB 2.444 41.286 39.000 -0.263 0.000 1.193 206 F HN -0.179 nan 8.300 nan 0.000 0.481 207 T N 0.816 115.108 114.554 -0.436 0.000 2.900 207 T HA 0.417 4.769 4.350 0.004 0.000 0.295 207 T C 0.469 174.979 174.700 -0.315 0.000 1.044 207 T CA -0.636 61.122 62.100 -0.569 0.000 0.995 207 T CB 1.278 69.567 68.868 -0.965 0.000 1.072 207 T HN 0.707 nan 8.240 nan 0.000 0.473 208 R N 1.904 122.253 120.500 -0.253 0.000 2.312 208 R HA 0.246 4.588 4.340 0.004 0.000 0.205 208 R C 1.376 177.554 176.300 -0.204 0.000 0.904 208 R CA 0.066 56.050 56.100 -0.193 0.000 1.052 208 R CB 0.388 30.596 30.300 -0.152 0.000 1.014 208 R HN 0.597 nan 8.270 nan 0.000 0.503 209 G N 1.211 109.859 108.800 -0.254 0.000 3.209 209 G HA2 0.150 4.112 3.960 0.004 0.000 0.274 209 G HA3 0.150 4.112 3.960 0.004 0.000 0.274 209 G C 0.675 175.375 174.900 -0.333 0.000 0.850 209 G CA -0.377 44.573 45.100 -0.251 0.000 1.907 209 G HN 0.150 nan 8.290 nan 0.000 0.591 210 L N 1.362 122.445 121.223 -0.233 0.000 2.456 210 L HA 0.014 4.356 4.340 0.004 0.000 0.224 210 L C 2.638 179.449 176.870 -0.097 0.000 1.148 210 L CA 0.753 55.484 54.840 -0.181 0.000 0.825 210 L CB 0.108 42.109 42.059 -0.097 0.000 0.937 210 L HN 0.526 nan 8.230 nan 0.000 0.450 211 G N -2.292 106.447 108.800 -0.103 0.000 2.650 211 G HA2 -0.170 3.793 3.960 0.004 0.000 0.214 211 G HA3 -0.170 3.793 3.960 0.004 0.000 0.214 211 G C 0.710 175.616 174.900 0.010 0.000 1.136 211 G CA -0.138 44.940 45.100 -0.037 0.000 0.789 211 G HN 0.539 nan 8.290 nan 0.000 0.536 212 H N -0.572 118.450 119.070 -0.080 0.000 2.740 212 H HA -0.187 4.372 4.556 0.004 0.000 0.306 212 H C 1.202 176.422 175.328 -0.180 0.000 1.096 212 H CA 1.177 57.169 56.048 -0.094 0.000 1.155 212 H CB -1.239 28.474 29.762 -0.081 0.000 1.367 212 H HN 0.653 nan 8.280 nan 0.000 0.387 213 G N -1.595 107.122 108.800 -0.138 0.000 2.578 213 G HA2 0.367 4.329 3.960 0.004 0.000 0.302 213 G HA3 0.367 4.329 3.960 0.004 0.000 0.302 213 G C -0.783 173.995 174.900 -0.202 0.000 1.243 213 G CA -0.167 44.770 45.100 -0.273 0.000 0.843 213 G HN 0.077 nan 8.290 nan 0.000 0.486 214 V N 2.330 122.158 119.914 -0.142 0.000 2.223 214 V HA 0.235 4.357 4.120 0.004 0.000 0.249 214 V C 0.292 176.397 176.094 0.018 0.000 1.233 214 V CA 0.710 62.997 62.300 -0.021 0.000 1.131 214 V CB 0.151 32.014 31.823 0.067 0.000 1.298 214 V HN 0.775 nan 8.190 nan 0.000 0.498 215 D N 2.859 123.264 120.400 0.008 0.000 2.433 215 D HA 0.059 4.702 4.640 0.004 0.000 0.211 215 D C 0.934 177.294 176.300 0.099 0.000 1.114 215 D CA -0.367 53.657 54.000 0.041 0.000 0.837 215 D CB -0.014 40.796 40.800 0.017 0.000 0.984 215 D HN 0.334 nan 8.370 nan 0.000 0.505 216 L N 0.662 121.954 121.223 0.114 0.000 3.839 216 L HA -0.361 3.981 4.340 0.004 0.000 0.416 216 L C 0.790 177.819 176.870 0.266 0.000 1.195 216 L CA 0.696 55.681 54.840 0.241 0.000 0.946 216 L CB -2.455 39.727 42.059 0.205 0.000 1.891 216 L HN 0.313 nan 8.230 nan 0.000 0.963 217 N N -0.274 118.527 118.700 0.168 0.000 2.364 217 N HA -0.206 4.536 4.740 0.004 0.000 0.183 217 N C 1.763 177.315 175.510 0.069 0.000 1.022 217 N CA 1.491 54.606 53.050 0.108 0.000 0.883 217 N CB -0.245 38.251 38.487 0.014 0.000 0.965 217 N HN 0.734 nan 8.380 nan 0.000 0.438 218 H N -0.267 118.707 119.070 -0.161 0.000 2.559 218 H HA 0.122 4.680 4.556 0.003 0.000 0.273 218 H C 1.251 176.522 175.328 -0.095 0.000 1.000 218 H CA 0.553 56.481 56.048 -0.201 0.000 1.195 218 H CB -0.252 29.366 29.762 -0.241 0.000 1.368 218 H HN 0.453 nan 8.280 nan 0.000 0.592 219 I N -1.206 119.131 120.570 -0.387 0.000 3.616 219 I HA -0.012 4.160 4.170 0.004 0.000 0.296 219 I C 1.027 176.911 176.117 -0.390 0.000 1.226 219 I CA 0.175 61.180 61.300 -0.492 0.000 1.394 219 I CB 0.130 37.626 38.000 -0.841 0.000 1.171 219 I HN -0.033 nan 8.210 nan 0.000 0.442 220 Y N 1.232 121.512 120.300 -0.035 0.000 2.445 220 Y HA 0.516 5.069 4.550 0.004 0.000 0.247 220 Y C 1.113 177.032 175.900 0.032 0.000 1.129 220 Y CA -0.158 57.958 58.100 0.028 0.000 1.251 220 Y CB 0.481 38.983 38.460 0.070 0.000 1.176 220 Y HN 0.101 nan 8.280 nan 0.000 0.522 221 G N 0.695 109.565 108.800 0.116 0.000 2.719 221 G HA2 -0.188 3.774 3.960 0.004 0.000 0.686 221 G HA3 -0.188 3.774 3.960 0.004 0.000 0.686 221 G C 0.317 175.244 174.900 0.044 0.000 1.201 221 G CA -0.387 44.745 45.100 0.053 0.000 0.768 221 G HN 0.097 nan 8.290 nan 0.000 0.629 222 E N -0.594 119.602 120.200 -0.007 0.000 2.274 222 E HA 0.022 4.374 4.350 0.004 0.000 0.194 222 E C 1.662 178.255 176.600 -0.013 0.000 0.996 222 E CA 1.800 58.187 56.400 -0.022 0.000 0.840 222 E CB 0.130 29.795 29.700 -0.059 0.000 0.772 222 E HN 1.010 nan 8.360 nan 0.000 0.491 223 T N -3.318 111.230 114.554 -0.010 0.000 2.906 223 T HA 0.303 4.655 4.350 0.004 0.000 0.295 223 T C 0.956 175.639 174.700 -0.028 0.000 1.075 223 T CA -0.785 61.301 62.100 -0.024 0.000 1.005 223 T CB 1.296 70.140 68.868 -0.040 0.000 1.136 223 T HN -0.113 nan 8.240 nan 0.000 0.498 224 L N 0.605 121.786 121.223 -0.069 0.000 2.131 224 L HA -0.043 4.299 4.340 0.004 0.000 0.210 224 L C 2.153 178.873 176.870 -0.250 0.000 1.092 224 L CA 2.190 56.934 54.840 -0.161 0.000 0.759 224 L CB -0.529 41.395 42.059 -0.224 0.000 0.903 224 L HN 0.966 nan 8.230 nan 0.000 0.435 225 D N -0.352 119.957 120.400 -0.151 0.000 2.097 225 D HA -0.266 4.377 4.640 0.004 0.000 0.195 225 D C 2.365 178.654 176.300 -0.018 0.000 0.989 225 D CA 1.300 55.242 54.000 -0.096 0.000 0.827 225 D CB 0.095 40.859 40.800 -0.060 0.000 0.966 225 D HN 0.080 nan 8.370 nan 0.000 0.456 226 R N -0.096 120.400 120.500 -0.006 0.000 2.075 226 R HA -0.089 4.254 4.340 0.004 0.000 0.226 226 R C 2.402 178.737 176.300 0.058 0.000 1.114 226 R CA 1.058 57.172 56.100 0.023 0.000 0.972 226 R CB -0.200 30.105 30.300 0.007 0.000 0.869 226 R HN 0.289 nan 8.270 nan 0.000 0.437 227 Q N -0.213 119.634 119.800 0.078 0.000 2.096 227 Q HA -0.230 4.112 4.340 0.004 0.000 0.204 227 Q C 1.624 177.691 176.000 0.113 0.000 0.982 227 Q CA 1.802 57.679 55.803 0.123 0.000 0.850 227 Q CB -0.122 28.717 28.738 0.169 0.000 0.901 227 Q HN 0.643 nan 8.270 nan 0.000 0.422 228 H N -0.443 118.610 119.070 -0.029 0.000 2.423 228 H HA -0.039 4.519 4.556 0.003 0.000 0.297 228 H C 1.920 177.277 175.328 0.048 0.000 1.075 228 H CA 0.902 56.966 56.048 0.027 0.000 1.342 228 H CB 0.301 30.179 29.762 0.193 0.000 1.395 228 H HN 0.222 nan 8.280 nan 0.000 0.530 229 K N 0.654 121.149 120.400 0.159 0.000 2.283 229 K HA -0.063 4.259 4.320 0.004 0.000 0.202 229 K C 1.806 178.431 176.600 0.041 0.000 1.048 229 K CA 0.578 56.924 56.287 0.098 0.000 0.948 229 K CB 0.185 32.729 32.500 0.073 0.000 0.742 229 K HN 0.271 nan 8.250 nan 0.000 0.458 230 L N 0.150 121.379 121.223 0.010 0.000 2.509 230 L HA 0.026 4.368 4.340 0.004 0.000 0.222 230 L C 0.699 177.520 176.870 -0.082 0.000 1.123 230 L CA 0.183 55.017 54.840 -0.010 0.000 0.856 230 L CB 0.104 42.177 42.059 0.023 0.000 0.985 230 L HN 0.001 nan 8.230 nan 0.000 0.456 231 R N -0.184 120.167 120.500 -0.247 0.000 2.428 231 R HA 0.161 4.503 4.340 0.004 0.000 0.294 231 R C 0.693 176.721 176.300 -0.453 0.000 1.000 231 R CA -0.517 55.293 56.100 -0.483 0.000 0.960 231 R CB 1.755 31.415 30.300 -1.067 0.000 1.076 231 R HN -0.106 nan 8.270 nan 0.000 0.475 232 L N 3.022 124.088 121.223 -0.261 0.000 2.156 232 L HA 0.066 4.408 4.340 0.004 0.000 0.208 232 L C 0.188 177.066 176.870 0.013 0.000 1.095 232 L CA 1.418 56.208 54.840 -0.083 0.000 0.770 232 L CB -0.267 41.797 42.059 0.008 0.000 0.914 232 L HN 0.834 nan 8.230 nan 0.000 0.439 233 F N -0.880 119.046 119.950 -0.039 0.000 3.043 233 F HA -0.311 4.218 4.527 0.004 0.000 0.290 233 F C 0.413 176.212 175.800 -0.001 0.000 0.844 233 F CA 0.673 58.641 58.000 -0.054 0.000 1.184 233 F CB -1.730 37.216 39.000 -0.090 0.000 1.246 233 F HN 0.128 nan 8.300 nan 0.000 0.536 234 K N 0.029 120.511 120.400 0.138 0.000 2.482 234 K HA 0.340 4.662 4.320 0.004 0.000 0.251 234 K C -0.025 176.656 176.600 0.135 0.000 0.936 234 K CA -0.945 55.419 56.287 0.128 0.000 0.791 234 K CB 1.678 34.242 32.500 0.107 0.000 1.213 234 K HN -0.005 nan 8.250 nan 0.000 0.428 235 D N 1.362 121.846 120.400 0.139 0.000 2.955 235 D HA -0.202 4.440 4.640 0.004 0.000 0.226 235 D C 0.715 177.120 176.300 0.175 0.000 1.178 235 D CA 1.933 56.022 54.000 0.148 0.000 0.808 235 D CB -1.038 39.837 40.800 0.126 0.000 1.099 235 D HN 1.105 nan 8.370 nan 0.000 0.421 236 G N -0.538 108.384 108.800 0.204 0.000 2.148 236 G HA2 -0.379 3.583 3.960 0.004 0.000 0.254 236 G HA3 -0.379 3.583 3.960 0.004 0.000 0.254 236 G C 0.350 175.504 174.900 0.424 0.000 0.981 236 G CA 0.908 46.188 45.100 0.301 0.000 0.670 236 G HN 0.497 nan 8.290 nan 0.000 0.528 237 K N -0.836 119.743 120.400 0.298 0.000 2.109 237 K HA 0.658 4.980 4.320 0.004 0.000 0.243 237 K C -0.073 176.723 176.600 0.328 0.000 1.006 237 K CA -1.032 55.470 56.287 0.359 0.000 0.917 237 K CB 0.888 33.546 32.500 0.263 0.000 1.081 237 K HN -0.000 nan 8.250 nan 0.000 0.468 238 L N 2.260 123.709 121.223 0.376 0.000 2.307 238 L HA 0.248 4.591 4.340 0.004 0.000 0.282 238 L C 0.018 177.013 176.870 0.208 0.000 1.051 238 L CA -0.131 54.840 54.840 0.218 0.000 0.804 238 L CB 1.073 43.242 42.059 0.182 0.000 1.197 238 L HN 0.467 nan 8.230 nan 0.000 0.431 239 K N 3.720 124.168 120.400 0.080 0.000 2.469 239 K HA 0.215 4.537 4.320 0.004 0.000 0.274 239 K C -1.176 175.490 176.600 0.110 0.000 0.983 239 K CA 0.542 56.840 56.287 0.019 0.000 0.974 239 K CB 0.380 32.864 32.500 -0.027 0.000 0.913 239 K HN 0.545 nan 8.250 nan 0.000 0.493 240 Y N -1.579 118.731 120.300 0.016 0.000 2.624 240 Y HA 0.253 4.805 4.550 0.003 0.000 0.334 240 Y C -1.280 174.624 175.900 0.008 0.000 1.155 240 Y CA -1.352 56.748 58.100 0.000 0.000 1.046 240 Y CB 0.937 39.391 38.460 -0.010 0.000 1.316 240 Y HN 0.621 nan 8.280 nan 0.000 0.457 241 Q N 1.270 121.192 119.800 0.202 0.000 2.416 241 Q HA 0.870 5.212 4.340 0.004 0.000 0.279 241 Q C -1.942 174.197 176.000 0.232 0.000 1.101 241 Q CA -1.318 54.575 55.803 0.149 0.000 0.830 241 Q CB 2.900 31.699 28.738 0.102 0.000 1.402 241 Q HN 0.635 nan 8.270 nan 0.000 0.445 242 V N 2.476 122.499 119.914 0.182 0.000 2.384 242 V HA 0.444 4.567 4.120 0.004 0.000 0.287 242 V C -0.447 175.744 176.094 0.162 0.000 1.020 242 V CA -0.552 61.844 62.300 0.160 0.000 0.850 242 V CB 1.134 33.032 31.823 0.124 0.000 0.987 242 V HN 0.706 nan 8.190 nan 0.000 0.436 243 I N 4.309 125.022 120.570 0.239 0.000 2.464 243 I HA 0.535 4.707 4.170 0.004 0.000 0.277 243 I C 0.985 177.214 176.117 0.187 0.000 1.040 243 I CA -0.282 61.139 61.300 0.203 0.000 1.153 243 I CB 1.384 39.498 38.000 0.189 0.000 1.274 243 I HN 0.897 nan 8.210 nan 0.000 0.469 244 G N 4.118 112.981 108.800 0.106 0.000 2.212 244 G HA2 -0.120 3.843 3.960 0.004 0.000 0.255 244 G HA3 -0.120 3.843 3.960 0.004 0.000 0.255 244 G C 0.862 175.795 174.900 0.055 0.000 1.062 244 G CA 0.245 45.390 45.100 0.076 0.000 0.815 244 G HN 1.354 nan 8.290 nan 0.000 0.497 245 G N -1.719 107.107 108.800 0.042 0.000 2.143 245 G HA2 -0.166 3.796 3.960 0.004 0.000 0.249 245 G HA3 -0.166 3.796 3.960 0.004 0.000 0.249 245 G C -0.101 174.780 174.900 -0.031 0.000 0.981 245 G CA 0.834 45.939 45.100 0.009 0.000 0.665 245 G HN 1.093 nan 8.290 nan 0.000 0.528 246 E N -0.226 119.951 120.200 -0.039 0.000 2.256 246 E HA 0.471 4.823 4.350 0.004 0.000 0.268 246 E C -0.133 176.270 176.600 -0.328 0.000 0.877 246 E CA -0.728 55.553 56.400 -0.199 0.000 0.757 246 E CB 2.514 32.082 29.700 -0.219 0.000 1.183 246 E HN 0.091 nan 8.360 nan 0.000 0.418 247 V N 4.103 123.772 119.914 -0.408 0.000 2.572 247 V HA 0.162 4.284 4.120 0.004 0.000 0.291 247 V C -0.561 175.175 176.094 -0.597 0.000 1.039 247 V CA 0.476 62.560 62.300 -0.359 0.000 1.055 247 V CB -0.303 31.295 31.823 -0.376 0.000 0.969 247 V HN 0.542 nan 8.190 nan 0.000 0.482 248 Y N 4.501 124.717 120.300 -0.141 0.000 2.669 248 Y HA 0.496 5.048 4.550 0.004 0.000 0.335 248 Y C -2.301 173.438 175.900 -0.267 0.000 1.116 248 Y CA -2.584 55.332 58.100 -0.307 0.000 1.081 248 Y CB 2.226 40.382 38.460 -0.508 0.000 1.297 248 Y HN 0.413 nan 8.280 nan 0.000 0.484 249 P HA 0.124 nan 4.420 nan 0.000 0.272 249 P C -2.600 174.657 177.300 -0.073 0.000 1.240 249 P CA -1.097 61.935 63.100 -0.113 0.000 0.791 249 P CB 0.136 31.780 31.700 -0.094 0.000 0.978 250 P HA 0.116 nan 4.420 nan 0.000 0.279 250 P C -0.518 176.889 177.300 0.179 0.000 1.276 250 P CA -0.150 63.008 63.100 0.095 0.000 0.801 250 P CB 0.114 31.849 31.700 0.058 0.000 1.127 251 T N -3.090 111.554 114.554 0.150 0.000 2.913 251 T HA 0.185 4.537 4.350 0.004 0.000 0.287 251 T C 1.434 176.194 174.700 0.100 0.000 1.008 251 T CA -0.620 61.567 62.100 0.144 0.000 1.067 251 T CB 0.132 69.051 68.868 0.084 0.000 0.996 251 T HN 0.073 nan 8.240 nan 0.000 0.513 252 V N 1.967 121.934 119.914 0.087 0.000 2.407 252 V HA -0.143 3.979 4.120 0.004 0.000 0.248 252 V C 2.814 178.932 176.094 0.040 0.000 1.055 252 V CA 2.270 64.612 62.300 0.069 0.000 1.049 252 V CB -0.907 30.959 31.823 0.071 0.000 0.662 252 V HN 1.060 nan 8.190 nan 0.000 0.455 253 K N 0.095 120.509 120.400 0.022 0.000 2.009 253 K HA -0.280 4.042 4.320 0.004 0.000 0.210 253 K C 2.059 178.671 176.600 0.019 0.000 1.049 253 K CA 2.256 58.550 56.287 0.012 0.000 0.929 253 K CB -0.408 32.091 32.500 -0.001 0.000 0.714 253 K HN 0.473 nan 8.250 nan 0.000 0.440 254 D N -0.745 119.670 120.400 0.025 0.000 2.317 254 D HA -0.074 4.568 4.640 0.004 0.000 0.211 254 D C 1.328 177.645 176.300 0.027 0.000 0.966 254 D CA 1.564 55.577 54.000 0.022 0.000 0.876 254 D CB 0.340 41.152 40.800 0.019 0.000 0.927 254 D HN 0.530 nan 8.370 nan 0.000 0.519 255 T N -3.488 111.088 114.554 0.037 0.000 2.990 255 T HA 0.073 4.425 4.350 0.004 0.000 0.249 255 T C 1.021 175.746 174.700 0.040 0.000 1.039 255 T CA 0.036 62.161 62.100 0.041 0.000 1.036 255 T CB 0.446 69.343 68.868 0.048 0.000 0.994 255 T HN -0.048 nan 8.240 nan 0.000 0.489 256 Q N 0.509 120.330 119.800 0.036 0.000 2.481 256 Q HA -0.136 4.206 4.340 0.004 0.000 0.258 256 Q C 0.093 176.112 176.000 0.031 0.000 0.961 256 Q CA 0.704 56.525 55.803 0.030 0.000 1.121 256 Q CB -2.484 26.269 28.738 0.025 0.000 1.503 256 Q HN 0.870 nan 8.270 nan 0.000 0.544 257 V N -2.281 117.657 119.914 0.040 0.000 2.686 257 V HA 0.405 4.527 4.120 0.004 0.000 0.295 257 V C 0.558 176.672 176.094 0.033 0.000 1.057 257 V CA -0.609 61.712 62.300 0.035 0.000 1.012 257 V CB 1.750 33.597 31.823 0.041 0.000 1.006 257 V HN 0.175 nan 8.190 nan 0.000 0.477 258 E N 4.617 124.825 120.200 0.014 0.000 2.289 258 E HA 0.418 4.770 4.350 0.004 0.000 0.278 258 E C -0.668 175.928 176.600 -0.006 0.000 1.032 258 E CA -0.346 56.057 56.400 0.005 0.000 0.854 258 E CB 1.268 30.960 29.700 -0.013 0.000 1.046 258 E HN 0.627 nan 8.360 nan 0.000 0.409 259 M N 2.418 122.020 119.600 0.002 0.000 2.593 259 M HA 0.455 4.937 4.480 0.004 0.000 0.290 259 M C -0.357 175.859 176.300 -0.140 0.000 1.244 259 M CA -0.824 54.432 55.300 -0.073 0.000 0.857 259 M CB 1.636 34.234 32.600 -0.003 0.000 1.738 259 M HN 0.388 nan 8.290 nan 0.000 0.461 260 I N 1.594 121.983 120.570 -0.302 0.000 2.342 260 I HA 0.375 4.547 4.170 0.004 0.000 0.291 260 I C -1.370 174.447 176.117 -0.499 0.000 1.010 260 I CA -0.242 60.896 61.300 -0.270 0.000 1.308 260 I CB 0.538 38.427 38.000 -0.185 0.000 1.400 260 I HN 0.547 nan 8.210 nan 0.000 0.488 261 Y N 5.596 125.830 120.300 -0.109 0.000 2.521 261 Y HA 0.292 4.844 4.550 0.004 0.000 0.332 261 Y C -2.139 173.598 175.900 -0.272 0.000 1.121 261 Y CA -1.740 56.243 58.100 -0.196 0.000 1.037 261 Y CB 1.870 40.221 38.460 -0.181 0.000 1.330 261 Y HN 0.450 nan 8.280 nan 0.000 0.452 262 P HA 0.125 nan 4.420 nan 0.000 0.272 262 P C -2.230 174.903 177.300 -0.279 0.000 1.230 262 P CA -1.129 61.779 63.100 -0.320 0.000 0.788 262 P CB 0.680 32.060 31.700 -0.534 0.000 0.949 263 P HA -0.178 nan 4.420 nan 0.000 0.218 263 P C 1.378 178.607 177.300 -0.119 0.000 1.149 263 P CA 1.620 64.659 63.100 -0.102 0.000 0.817 263 P CB -0.445 31.239 31.700 -0.027 0.000 0.785 264 H N -1.298 117.724 119.070 -0.080 0.000 2.559 264 H HA 0.058 4.618 4.556 0.005 0.000 0.273 264 H C 0.611 175.877 175.328 -0.102 0.000 1.000 264 H CA -0.145 55.858 56.048 -0.075 0.000 1.195 264 H CB -0.480 29.250 29.762 -0.054 0.000 1.368 264 H HN 0.035 nan 8.280 nan 0.000 0.592 265 I N 5.228 125.546 120.570 -0.419 0.000 2.587 265 I HA 0.047 4.219 4.170 0.004 0.000 0.284 265 I C -1.618 174.341 176.117 -0.264 0.000 1.134 265 I CA -1.931 59.157 61.300 -0.353 0.000 1.410 265 I CB 0.486 38.183 38.000 -0.505 0.000 1.392 265 I HN 0.179 nan 8.210 nan 0.000 0.545 266 P HA 0.162 nan 4.420 nan 0.000 0.275 266 P C 0.553 177.724 177.300 -0.214 0.000 1.266 266 P CA -0.335 62.664 63.100 -0.167 0.000 0.793 266 P CB 1.076 32.700 31.700 -0.126 0.000 1.074 267 E N 0.293 120.401 120.200 -0.154 0.000 2.110 267 E HA -0.171 4.181 4.350 0.004 0.000 0.193 267 E C 1.579 178.082 176.600 -0.162 0.000 0.988 267 E CA 1.165 57.479 56.400 -0.143 0.000 0.804 267 E CB -0.251 29.398 29.700 -0.085 0.000 0.745 267 E HN 0.541 nan 8.360 nan 0.000 0.458 268 N N 1.023 119.630 118.700 -0.155 0.000 2.512 268 N HA -0.136 4.606 4.740 0.004 0.000 0.183 268 N C 1.347 176.683 175.510 -0.290 0.000 1.073 268 N CA 0.726 53.693 53.050 -0.138 0.000 0.911 268 N CB -0.052 38.381 38.487 -0.089 0.000 0.964 268 N HN 0.224 nan 8.380 nan 0.000 0.447 269 L N -0.220 120.728 121.223 -0.459 0.000 2.728 269 L HA 0.234 4.576 4.340 0.004 0.000 0.238 269 L C 0.380 176.673 176.870 -0.963 0.000 1.143 269 L CA -0.069 54.286 54.840 -0.808 0.000 0.937 269 L CB 0.130 41.846 42.059 -0.571 0.000 1.225 269 L HN -0.047 nan 8.230 nan 0.000 0.507 270 Q N 1.022 120.416 119.800 -0.677 0.000 2.835 270 Q HA 0.253 4.596 4.340 0.004 0.000 0.235 270 Q C -0.575 175.362 176.000 -0.104 0.000 1.313 270 Q CA -0.247 55.209 55.803 -0.579 0.000 1.053 270 Q CB 0.125 28.642 28.738 -0.368 0.000 1.443 270 Q HN 0.271 nan 8.270 nan 0.000 0.576 271 F N 0.633 120.602 119.950 0.030 0.000 2.459 271 F HA 0.305 4.834 4.527 0.004 0.000 0.346 271 F C 0.784 176.691 175.800 0.179 0.000 1.128 271 F CA -0.928 57.131 58.000 0.099 0.000 1.268 271 F CB 0.757 39.804 39.000 0.079 0.000 1.161 271 F HN 0.292 nan 8.300 nan 0.000 0.583 272 A N 3.440 126.458 122.820 0.329 0.000 2.310 272 A HA 0.659 4.981 4.320 0.004 0.000 0.304 272 A C -0.530 177.142 177.584 0.147 0.000 1.231 272 A CA -0.530 51.628 52.037 0.202 0.000 0.799 272 A CB 0.748 19.837 19.000 0.148 0.000 1.162 272 A HN 0.663 nan 8.150 nan 0.000 0.486 273 V N 0.688 120.679 119.914 0.128 0.000 3.221 273 V HA 0.930 5.052 4.120 0.004 0.000 0.305 273 V C 1.213 177.324 176.094 0.029 0.000 1.263 273 V CA 0.209 62.570 62.300 0.101 0.000 1.048 273 V CB 0.869 32.811 31.823 0.200 0.000 1.203 273 V HN 0.896 nan 8.190 nan 0.000 0.476 274 G N -1.092 107.705 108.800 -0.006 0.000 2.434 274 G HA2 -0.029 3.933 3.960 0.004 0.000 0.214 274 G HA3 -0.029 3.933 3.960 0.004 0.000 0.214 274 G C 0.771 175.587 174.900 -0.140 0.000 1.202 274 G CA 0.403 45.467 45.100 -0.060 0.000 0.788 274 G HN 0.684 nan 8.290 nan 0.000 0.539 275 Q N 0.879 120.497 119.800 -0.303 0.000 2.296 275 Q HA 0.106 4.448 4.340 0.004 0.000 0.262 275 Q C 1.118 176.856 176.000 -0.437 0.000 0.981 275 Q CA -0.038 55.419 55.803 -0.576 0.000 0.905 275 Q CB 1.309 29.193 28.738 -1.424 0.000 1.186 275 Q HN 0.758 nan 8.270 nan 0.000 0.399 276 E N 2.050 122.074 120.200 -0.294 0.000 2.511 276 E HA -0.036 4.316 4.350 0.004 0.000 0.196 276 E C 0.746 177.225 176.600 -0.201 0.000 1.066 276 E CA 0.199 56.484 56.400 -0.192 0.000 0.871 276 E CB 0.312 29.930 29.700 -0.138 0.000 0.863 276 E HN 0.248 nan 8.360 nan 0.000 0.520 277 V N 0.201 119.980 119.914 -0.225 0.000 3.477 277 V HA 0.078 4.201 4.120 0.004 0.000 0.297 277 V C 0.287 176.426 176.094 0.074 0.000 1.433 277 V CA -0.153 62.088 62.300 -0.099 0.000 1.052 277 V CB -0.228 31.571 31.823 -0.040 0.000 0.895 277 V HN 0.249 nan 8.190 nan 0.000 0.438 278 F N 0.954 120.882 119.950 -0.036 0.000 2.661 278 F HA 0.247 4.776 4.527 0.003 0.000 0.298 278 F C 2.223 178.022 175.800 -0.001 0.000 1.137 278 F CA 0.573 58.581 58.000 0.012 0.000 1.454 278 F CB -1.079 37.963 39.000 0.070 0.000 1.103 278 F HN 0.275 nan 8.300 nan 0.000 0.577 279 G N -0.025 108.828 108.800 0.089 0.000 2.443 279 G HA2 -0.162 3.800 3.960 0.004 0.000 0.219 279 G HA3 -0.162 3.800 3.960 0.004 0.000 0.219 279 G C 1.671 176.641 174.900 0.115 0.000 1.131 279 G CA 0.219 45.363 45.100 0.074 0.000 0.775 279 G HN 0.346 nan 8.290 nan 0.000 0.547 280 L N 0.194 121.462 121.223 0.075 0.000 2.622 280 L HA 0.163 4.505 4.340 0.004 0.000 0.233 280 L C -0.209 176.682 176.870 0.035 0.000 1.156 280 L CA 0.017 54.955 54.840 0.163 0.000 0.866 280 L CB 0.030 42.201 42.059 0.186 0.000 0.980 280 L HN -0.044 nan 8.230 nan 0.000 0.448 281 V N -1.309 118.590 119.914 -0.026 0.000 2.697 281 V HA 0.186 4.309 4.120 0.004 0.000 0.300 281 V C -1.787 174.145 176.094 -0.270 0.000 1.115 281 V CA -0.860 61.323 62.300 -0.194 0.000 0.912 281 V CB 2.136 33.915 31.823 -0.072 0.000 1.024 281 V HN -0.187 nan 8.190 nan 0.000 0.431 282 P HA -0.150 nan 4.420 nan 0.000 0.216 282 P C 1.644 178.807 177.300 -0.229 0.000 1.153 282 P CA 1.950 64.865 63.100 -0.308 0.000 0.858 282 P CB 0.280 31.757 31.700 -0.373 0.000 0.789 283 G N -0.516 108.014 108.800 -0.449 0.000 2.440 283 G HA2 -0.248 3.714 3.960 0.004 0.000 0.218 283 G HA3 -0.248 3.714 3.960 0.004 0.000 0.218 283 G C 1.335 175.950 174.900 -0.475 0.000 1.154 283 G CA 0.708 45.307 45.100 -0.835 0.000 0.767 283 G HN 0.159 nan 8.290 nan 0.000 0.552 284 L N -0.348 120.669 121.223 -0.344 0.000 2.046 284 L HA 0.080 4.423 4.340 0.004 0.000 0.208 284 L C 2.752 179.423 176.870 -0.332 0.000 1.077 284 L CA 1.605 56.256 54.840 -0.315 0.000 0.747 284 L CB -0.699 41.165 42.059 -0.325 0.000 0.896 284 L HN 0.222 nan 8.230 nan 0.000 0.432 285 M N -1.309 118.182 119.600 -0.182 0.000 2.159 285 M HA -0.224 4.259 4.480 0.004 0.000 0.263 285 M C 2.259 178.479 176.300 -0.134 0.000 1.063 285 M CA 1.597 56.851 55.300 -0.078 0.000 1.110 285 M CB -0.431 32.177 32.600 0.012 0.000 1.374 285 M HN 0.283 nan 8.290 nan 0.000 0.411 286 M N -1.145 118.337 119.600 -0.196 0.000 2.110 286 M HA -0.326 4.156 4.480 0.004 0.000 0.257 286 M C 1.926 178.069 176.300 -0.263 0.000 1.071 286 M CA 2.179 57.331 55.300 -0.248 0.000 1.096 286 M CB -0.548 31.926 32.600 -0.210 0.000 1.300 286 M HN 0.316 nan 8.290 nan 0.000 0.411 287 Y N 0.186 120.323 120.300 -0.270 0.000 2.128 287 Y HA -0.190 4.362 4.550 0.004 0.000 0.284 287 Y C 2.662 178.408 175.900 -0.257 0.000 1.154 287 Y CA 1.917 59.824 58.100 -0.320 0.000 1.149 287 Y CB -1.070 37.044 38.460 -0.578 0.000 0.976 287 Y HN 0.444 nan 8.280 nan 0.000 0.505 288 A N -0.729 121.974 122.820 -0.196 0.000 1.986 288 A HA -0.241 4.081 4.320 0.004 0.000 0.220 288 A C 2.271 179.876 177.584 0.036 0.000 1.171 288 A CA 2.405 54.456 52.037 0.023 0.000 0.640 288 A CB -1.203 17.854 19.000 0.094 0.000 0.811 288 A HN 0.461 nan 8.150 nan 0.000 0.451 289 T N 0.078 114.606 114.554 -0.043 0.000 2.770 289 T HA -0.037 4.315 4.350 0.004 0.000 0.263 289 T C 1.801 176.442 174.700 -0.098 0.000 1.039 289 T CA 1.328 63.380 62.100 -0.079 0.000 1.142 289 T CB -0.370 68.429 68.868 -0.116 0.000 0.868 289 T HN 0.438 nan 8.240 nan 0.000 0.435 290 I N -0.557 119.934 120.570 -0.132 0.000 2.208 290 I HA -0.221 3.951 4.170 0.004 0.000 0.245 290 I C 2.211 178.244 176.117 -0.141 0.000 1.097 290 I CA 1.591 62.776 61.300 -0.192 0.000 1.363 290 I CB -0.286 37.542 38.000 -0.287 0.000 1.051 290 I HN 0.353 nan 8.210 nan 0.000 0.413 291 W N 0.387 121.674 121.300 -0.023 0.000 2.409 291 W HA -0.091 4.571 4.660 0.003 0.000 0.299 291 W C 2.456 178.961 176.519 -0.023 0.000 1.203 291 W CA 0.446 57.790 57.345 -0.001 0.000 1.298 291 W CB -0.343 29.115 29.460 -0.003 0.000 1.127 291 W HN 0.079 nan 8.180 nan 0.000 0.528 292 L N 0.792 122.107 121.223 0.154 0.000 2.042 292 L HA -0.239 4.103 4.340 0.004 0.000 0.210 292 L C 2.494 179.410 176.870 0.077 0.000 1.076 292 L CA 1.788 56.677 54.840 0.083 0.000 0.749 292 L CB -0.301 41.777 42.059 0.032 0.000 0.893 292 L HN -0.075 nan 8.230 nan 0.000 0.432 293 R N -0.509 119.986 120.500 -0.007 0.000 2.092 293 R HA -0.204 4.138 4.340 0.004 0.000 0.231 293 R C 2.207 178.496 176.300 -0.019 0.000 1.119 293 R CA 1.427 57.485 56.100 -0.070 0.000 0.970 293 R CB -0.211 30.000 30.300 -0.149 0.000 0.864 293 R HN 0.389 nan 8.270 nan 0.000 0.440 294 E N -0.118 120.096 120.200 0.022 0.000 2.031 294 E HA -0.253 4.099 4.350 0.004 0.000 0.193 294 E C 1.715 178.399 176.600 0.141 0.000 0.994 294 E CA 1.938 58.371 56.400 0.055 0.000 0.800 294 E CB -0.271 29.467 29.700 0.064 0.000 0.752 294 E HN 0.461 nan 8.360 nan 0.000 0.447 295 H N -0.158 118.997 119.070 0.142 0.000 2.387 295 H HA -0.053 4.505 4.556 0.004 0.000 0.299 295 H C 1.578 176.984 175.328 0.130 0.000 1.099 295 H CA 2.148 58.297 56.048 0.169 0.000 1.315 295 H CB -0.078 29.803 29.762 0.197 0.000 1.380 295 H HN 0.154 nan 8.280 nan 0.000 0.513 296 N N 0.240 119.012 118.700 0.120 0.000 2.331 296 N HA -0.116 4.627 4.740 0.004 0.000 0.180 296 N C 1.973 177.468 175.510 -0.025 0.000 1.019 296 N CA 0.814 53.886 53.050 0.037 0.000 0.881 296 N CB -0.323 38.179 38.487 0.026 0.000 0.972 296 N HN 0.438 nan 8.380 nan 0.000 0.435 297 R N 0.847 121.333 120.500 -0.023 0.000 2.073 297 R HA -0.049 4.293 4.340 0.004 0.000 0.234 297 R C 1.755 178.045 176.300 -0.017 0.000 1.134 297 R CA 1.119 57.203 56.100 -0.027 0.000 0.952 297 R CB -0.170 30.114 30.300 -0.027 0.000 0.850 297 R HN -0.037 nan 8.270 nan 0.000 0.433 298 V N 0.192 120.096 119.914 -0.016 0.000 2.407 298 V HA -0.304 3.819 4.120 0.004 0.000 0.248 298 V C 2.503 178.590 176.094 -0.011 0.000 1.055 298 V CA 1.596 63.896 62.300 -0.000 0.000 1.049 298 V CB -0.464 31.376 31.823 0.028 0.000 0.662 298 V HN 0.544 nan 8.190 nan 0.000 0.455 299 C N 0.282 119.542 119.300 -0.066 0.000 2.413 299 C HA -0.178 4.285 4.460 0.004 0.000 0.277 299 C C 2.488 177.496 174.990 0.029 0.000 1.265 299 C CA 1.078 60.087 59.018 -0.014 0.000 1.752 299 C CB -1.064 26.660 27.740 -0.027 0.000 1.998 299 C HN 0.614 nan 8.230 nan 0.000 0.489 300 D N 0.655 121.063 120.400 0.012 0.000 2.117 300 D HA -0.041 4.601 4.640 0.004 0.000 0.198 300 D C 1.975 178.281 176.300 0.010 0.000 0.982 300 D CA 1.055 55.063 54.000 0.014 0.000 0.828 300 D CB -0.350 40.450 40.800 0.000 0.000 0.967 300 D HN 0.465 nan 8.370 nan 0.000 0.464 301 I N 0.480 121.055 120.570 0.008 0.000 2.252 301 I HA -0.198 3.974 4.170 0.004 0.000 0.245 301 I C 2.386 178.506 176.117 0.005 0.000 1.102 301 I CA 0.682 61.984 61.300 0.004 0.000 1.385 301 I CB -0.135 37.873 38.000 0.013 0.000 1.064 301 I HN -0.035 nan 8.210 nan 0.000 0.414 302 L N 0.623 121.866 121.223 0.034 0.000 2.141 302 L HA -0.190 4.152 4.340 0.004 0.000 0.209 302 L C 2.613 179.490 176.870 0.011 0.000 1.094 302 L CA 1.189 56.055 54.840 0.042 0.000 0.763 302 L CB -0.430 41.703 42.059 0.124 0.000 0.908 302 L HN 0.218 nan 8.230 nan 0.000 0.437 303 K N 0.089 120.514 120.400 0.041 0.000 2.057 303 K HA -0.261 4.061 4.320 0.004 0.000 0.206 303 K C 2.165 178.754 176.600 -0.018 0.000 1.050 303 K CA 1.404 57.715 56.287 0.040 0.000 0.935 303 K CB 0.043 32.581 32.500 0.064 0.000 0.715 303 K HN 0.081 nan 8.250 nan 0.000 0.439 304 Q N 0.786 120.568 119.800 -0.030 0.000 2.077 304 Q HA -0.197 4.145 4.340 0.004 0.000 0.206 304 Q C 1.665 177.591 176.000 -0.122 0.000 0.989 304 Q CA 2.046 57.815 55.803 -0.057 0.000 0.853 304 Q CB 0.094 28.805 28.738 -0.046 0.000 0.907 304 Q HN 0.308 nan 8.270 nan 0.000 0.418 305 E N -0.782 119.314 120.200 -0.174 0.000 2.216 305 E HA -0.053 4.299 4.350 0.004 0.000 0.192 305 E C 0.038 176.229 176.600 -0.682 0.000 0.988 305 E CA 0.718 56.900 56.400 -0.363 0.000 0.834 305 E CB 0.267 29.769 29.700 -0.330 0.000 0.772 305 E HN 0.484 nan 8.360 nan 0.000 0.479 306 H N 0.302 119.147 119.070 -0.375 0.000 2.569 306 H HA 0.161 4.719 4.556 0.004 0.000 0.247 306 H C -1.890 173.304 175.328 -0.222 0.000 1.346 306 H CA -1.466 54.283 56.048 -0.498 0.000 1.502 306 H CB 1.451 30.419 29.762 -1.323 0.000 1.512 306 H HN -0.018 nan 8.280 nan 0.000 0.502 307 P HA -0.076 nan 4.420 nan 0.000 0.234 307 P C 0.618 177.973 177.300 0.091 0.000 1.167 307 P CA 0.682 63.800 63.100 0.030 0.000 0.763 307 P CB 0.505 32.207 31.700 0.003 0.000 0.835 308 E N -1.349 118.927 120.200 0.127 0.000 2.122 308 E HA -0.070 4.282 4.350 0.004 0.000 0.190 308 E C 0.500 177.296 176.600 0.326 0.000 0.977 308 E CA 0.208 56.730 56.400 0.204 0.000 0.820 308 E CB -0.846 28.992 29.700 0.230 0.000 0.770 308 E HN 0.148 nan 8.360 nan 0.000 0.462 309 W N 2.017 123.369 121.300 0.086 0.000 2.293 309 W HA 0.346 5.008 4.660 0.003 0.000 0.342 309 W C 1.147 177.701 176.519 0.057 0.000 1.274 309 W CA 0.048 57.426 57.345 0.054 0.000 1.290 309 W CB -0.078 29.404 29.460 0.038 0.000 1.176 309 W HN 0.041 nan 8.180 nan 0.000 0.570 310 G N 1.204 110.130 108.800 0.210 0.000 2.642 310 G HA2 0.152 4.114 3.960 0.004 0.000 0.291 310 G HA3 0.152 4.114 3.960 0.004 0.000 0.291 310 G C 0.232 175.216 174.900 0.140 0.000 1.345 310 G CA -0.188 44.997 45.100 0.143 0.000 1.043 310 G HN 0.394 nan 8.290 nan 0.000 0.528 311 D N -0.929 119.548 120.400 0.128 0.000 2.092 311 D HA -0.135 4.507 4.640 0.004 0.000 0.193 311 D C 2.161 178.557 176.300 0.160 0.000 0.994 311 D CA 1.442 55.535 54.000 0.154 0.000 0.828 311 D CB 0.157 41.057 40.800 0.166 0.000 0.963 311 D HN 0.304 nan 8.370 nan 0.000 0.450 312 E N 0.147 120.414 120.200 0.111 0.000 2.023 312 E HA -0.245 4.107 4.350 0.004 0.000 0.196 312 E C 2.097 178.747 176.600 0.083 0.000 1.003 312 E CA 1.009 57.477 56.400 0.113 0.000 0.809 312 E CB -0.481 29.250 29.700 0.051 0.000 0.755 312 E HN 0.503 nan 8.360 nan 0.000 0.449 313 Q N 0.190 119.945 119.800 -0.074 0.000 2.170 313 Q HA -0.112 4.230 4.340 0.004 0.000 0.203 313 Q C 2.392 178.293 176.000 -0.165 0.000 0.976 313 Q CA 0.840 56.458 55.803 -0.309 0.000 0.858 313 Q CB -0.015 28.290 28.738 -0.722 0.000 0.907 313 Q HN 0.232 nan 8.270 nan 0.000 0.433 314 L N -0.559 120.730 121.223 0.110 0.000 2.072 314 L HA -0.125 4.217 4.340 0.004 0.000 0.205 314 L C 2.232 179.229 176.870 0.211 0.000 1.079 314 L CA 0.966 55.970 54.840 0.273 0.000 0.752 314 L CB -0.413 41.821 42.059 0.291 0.000 0.906 314 L HN 0.325 nan 8.230 nan 0.000 0.436 315 F N 0.533 120.541 119.950 0.098 0.000 2.113 315 F HA -0.221 4.308 4.527 0.003 0.000 0.297 315 F C 2.711 178.574 175.800 0.106 0.000 1.103 315 F CA 1.469 59.554 58.000 0.142 0.000 1.248 315 F CB -0.157 38.892 39.000 0.083 0.000 0.999 315 F HN 0.026 nan 8.300 nan 0.000 0.475 316 Q N 0.087 119.872 119.800 -0.025 0.000 2.046 316 Q HA -0.132 4.210 4.340 0.004 0.000 0.200 316 Q C 2.227 178.156 176.000 -0.117 0.000 0.975 316 Q CA 2.249 57.957 55.803 -0.159 0.000 0.836 316 Q CB -1.235 27.490 28.738 -0.021 0.000 0.896 316 Q HN 0.417 nan 8.270 nan 0.000 0.428 317 T N 1.424 115.961 114.554 -0.028 0.000 2.720 317 T HA -0.119 4.233 4.350 0.004 0.000 0.268 317 T C 2.211 176.994 174.700 0.139 0.000 1.037 317 T CA 1.544 63.697 62.100 0.088 0.000 1.144 317 T CB -0.271 68.720 68.868 0.206 0.000 0.864 317 T HN 0.205 nan 8.240 nan 0.000 0.444 318 S N 1.026 116.775 115.700 0.083 0.000 2.374 318 S HA -0.195 4.277 4.470 0.004 0.000 0.227 318 S C 2.078 176.758 174.600 0.134 0.000 1.037 318 S CA 1.515 59.755 58.200 0.068 0.000 1.024 318 S CB -0.323 62.797 63.200 -0.132 0.000 0.861 318 S HN 0.520 nan 8.310 nan 0.000 0.456 319 R N 0.953 121.436 120.500 -0.027 0.000 2.092 319 R HA 0.032 4.375 4.340 0.004 0.000 0.231 319 R C 2.124 178.479 176.300 0.091 0.000 1.119 319 R CA 1.039 57.089 56.100 -0.085 0.000 0.970 319 R CB -0.334 29.574 30.300 -0.653 0.000 0.864 319 R HN 0.357 nan 8.270 nan 0.000 0.440 320 L N 0.407 121.712 121.223 0.137 0.000 2.093 320 L HA -0.137 4.205 4.340 0.004 0.000 0.208 320 L C 2.395 179.500 176.870 0.390 0.000 1.085 320 L CA 1.066 56.090 54.840 0.305 0.000 0.755 320 L CB -0.295 41.990 42.059 0.377 0.000 0.904 320 L HN 0.271 nan 8.230 nan 0.000 0.435 321 I N -0.555 120.218 120.570 0.338 0.000 2.286 321 I HA -0.293 3.879 4.170 0.004 0.000 0.248 321 I C 2.250 178.512 176.117 0.241 0.000 1.115 321 I CA 1.152 62.601 61.300 0.248 0.000 1.392 321 I CB -0.083 38.051 38.000 0.222 0.000 1.065 321 I HN 0.213 nan 8.210 nan 0.000 0.418 322 L N 0.112 121.505 121.223 0.284 0.000 2.156 322 L HA -0.098 4.244 4.340 0.004 0.000 0.208 322 L C 2.253 179.267 176.870 0.240 0.000 1.095 322 L CA 1.466 56.506 54.840 0.333 0.000 0.770 322 L CB -0.404 41.887 42.059 0.386 0.000 0.914 322 L HN 0.141 nan 8.230 nan 0.000 0.439 323 I N -0.860 119.839 120.570 0.216 0.000 2.142 323 I HA -0.245 3.927 4.170 0.004 0.000 0.240 323 I C 2.547 178.786 176.117 0.203 0.000 1.078 323 I CA 1.449 62.860 61.300 0.185 0.000 1.343 323 I CB -0.994 37.127 38.000 0.201 0.000 1.046 323 I HN 0.353 nan 8.210 nan 0.000 0.405 324 G N 0.470 109.421 108.800 0.252 0.000 2.513 324 G HA2 -0.287 3.676 3.960 0.004 0.000 0.219 324 G HA3 -0.287 3.676 3.960 0.004 0.000 0.219 324 G C 1.502 176.531 174.900 0.214 0.000 1.160 324 G CA 0.929 46.188 45.100 0.266 0.000 0.767 324 G HN 0.434 nan 8.290 nan 0.000 0.571 325 E N -0.332 120.004 120.200 0.227 0.000 2.051 325 E HA -0.115 4.237 4.350 0.004 0.000 0.192 325 E C 2.837 179.596 176.600 0.265 0.000 0.991 325 E CA 1.484 58.042 56.400 0.264 0.000 0.799 325 E CB -0.313 29.613 29.700 0.377 0.000 0.748 325 E HN 0.369 nan 8.360 nan 0.000 0.449 326 T N 1.766 116.478 114.554 0.263 0.000 2.652 326 T HA -0.169 4.183 4.350 0.004 0.000 0.267 326 T C 2.037 176.767 174.700 0.050 0.000 1.039 326 T CA 1.179 63.409 62.100 0.215 0.000 1.153 326 T CB -0.306 68.621 68.868 0.100 0.000 0.863 326 T HN 0.120 nan 8.240 nan 0.000 0.428 327 I N 0.938 121.472 120.570 -0.059 0.000 2.151 327 I HA -0.260 3.912 4.170 0.004 0.000 0.243 327 I C 2.585 178.416 176.117 -0.476 0.000 1.080 327 I CA 1.584 62.699 61.300 -0.307 0.000 1.339 327 I CB -0.403 37.297 38.000 -0.499 0.000 1.039 327 I HN 0.224 nan 8.210 nan 0.000 0.409 328 K N 1.819 121.975 120.400 -0.407 0.000 1.985 328 K HA -0.162 4.160 4.320 0.004 0.000 0.210 328 K C 2.020 178.605 176.600 -0.025 0.000 1.047 328 K CA 1.677 57.854 56.287 -0.183 0.000 0.932 328 K CB -0.292 32.281 32.500 0.121 0.000 0.716 328 K HN 0.198 nan 8.250 nan 0.000 0.439 329 I N 0.619 121.218 120.570 0.048 0.000 2.194 329 I HA -0.307 3.865 4.170 0.004 0.000 0.246 329 I C 2.141 178.287 176.117 0.048 0.000 1.093 329 I CA 1.138 62.488 61.300 0.084 0.000 1.355 329 I CB -0.299 37.811 38.000 0.183 0.000 1.046 329 I HN 0.050 nan 8.210 nan 0.000 0.413 330 V N 1.064 120.947 119.914 -0.052 0.000 2.295 330 V HA -0.279 3.843 4.120 0.004 0.000 0.246 330 V C 2.250 178.363 176.094 0.032 0.000 1.049 330 V CA 1.953 64.167 62.300 -0.143 0.000 1.024 330 V CB -0.375 31.193 31.823 -0.424 0.000 0.648 330 V HN 0.330 nan 8.190 nan 0.000 0.447 331 I N -0.378 120.189 120.570 -0.006 0.000 2.193 331 I HA -0.155 4.017 4.170 0.004 0.000 0.240 331 I C 2.455 178.631 176.117 0.097 0.000 1.084 331 I CA 1.523 62.859 61.300 0.060 0.000 1.365 331 I CB -0.380 37.647 38.000 0.045 0.000 1.064 331 I HN 0.319 nan 8.210 nan 0.000 0.410 332 E N 0.256 120.510 120.200 0.090 0.000 2.371 332 E HA -0.111 4.241 4.350 0.004 0.000 0.194 332 E C 0.965 177.626 176.600 0.102 0.000 1.012 332 E CA 0.647 57.098 56.400 0.085 0.000 0.860 332 E CB 0.221 29.971 29.700 0.084 0.000 0.811 332 E HN 0.533 nan 8.360 nan 0.000 0.502 333 D N -0.832 119.662 120.400 0.157 0.000 2.766 333 D HA -0.030 4.612 4.640 0.004 0.000 0.284 333 D C 1.461 178.020 176.300 0.432 0.000 1.050 333 D CA 0.211 54.355 54.000 0.241 0.000 0.945 333 D CB -0.018 40.891 40.800 0.182 0.000 1.272 333 D HN 0.091 nan 8.370 nan 0.000 0.482 334 Y N 2.140 122.575 120.300 0.224 0.000 2.201 334 Y HA -0.092 4.460 4.550 0.003 0.000 0.292 334 Y C 2.231 178.222 175.900 0.151 0.000 1.119 334 Y CA 1.065 59.182 58.100 0.028 0.000 1.127 334 Y CB -0.157 38.153 38.460 -0.250 0.000 1.019 334 Y HN -0.302 nan 8.280 nan 0.000 0.514 335 V N 0.932 121.110 119.914 0.439 0.000 2.343 335 V HA -0.317 3.805 4.120 0.004 0.000 0.247 335 V C 2.299 178.467 176.094 0.123 0.000 1.051 335 V CA 2.172 64.652 62.300 0.299 0.000 1.036 335 V CB -0.864 31.111 31.823 0.254 0.000 0.654 335 V HN 0.428 nan 8.190 nan 0.000 0.451 336 Q N 0.563 120.433 119.800 0.117 0.000 2.045 336 Q HA -0.303 4.039 4.340 0.004 0.000 0.206 336 Q C 2.158 178.160 176.000 0.004 0.000 0.991 336 Q CA 2.754 58.580 55.803 0.039 0.000 0.851 336 Q CB -0.630 28.153 28.738 0.074 0.000 0.911 336 Q HN 0.869 nan 8.270 nan 0.000 0.418 337 H N -1.031 118.035 119.070 -0.007 0.000 2.352 337 H HA -0.128 4.430 4.556 0.004 0.000 0.299 337 H C 1.581 176.804 175.328 -0.175 0.000 1.097 337 H CA 1.754 57.762 56.048 -0.065 0.000 1.311 337 H CB -0.299 29.459 29.762 -0.007 0.000 1.377 337 H HN 0.326 nan 8.280 nan 0.000 0.504 338 L N 0.639 121.692 121.223 -0.283 0.000 2.046 338 L HA -0.174 4.168 4.340 0.004 0.000 0.208 338 L C 2.901 179.596 176.870 -0.292 0.000 1.077 338 L CA 1.966 56.603 54.840 -0.338 0.000 0.747 338 L CB -1.166 40.879 42.059 -0.024 0.000 0.896 338 L HN 0.607 nan 8.230 nan 0.000 0.432 339 S N -0.540 115.004 115.700 -0.259 0.000 2.383 339 S HA -0.089 4.383 4.470 0.004 0.000 0.229 339 S C 1.832 176.291 174.600 -0.236 0.000 1.030 339 S CA 1.235 59.191 58.200 -0.407 0.000 1.002 339 S CB -0.749 61.968 63.200 -0.805 0.000 0.829 339 S HN 0.670 nan 8.310 nan 0.000 0.467 340 G N -0.471 108.200 108.800 -0.215 0.000 2.168 340 G HA2 -0.253 3.709 3.960 0.004 0.000 0.263 340 G HA3 -0.253 3.709 3.960 0.004 0.000 0.263 340 G C -0.067 174.768 174.900 -0.109 0.000 0.977 340 G CA 0.523 45.526 45.100 -0.160 0.000 0.659 340 G HN 0.552 nan 8.290 nan 0.000 0.533 341 Y N -0.147 119.967 120.300 -0.310 0.000 2.326 341 Y HA 0.469 5.021 4.550 0.004 0.000 0.333 341 Y C 1.719 177.383 175.900 -0.392 0.000 1.240 341 Y CA -0.396 57.473 58.100 -0.385 0.000 1.365 341 Y CB 0.414 38.727 38.460 -0.246 0.000 1.289 341 Y HN 0.285 nan 8.280 nan 0.000 0.548 342 H N 0.520 119.520 119.070 -0.117 0.000 2.544 342 H HA 0.019 4.577 4.556 0.004 0.000 0.269 342 H C -0.112 175.184 175.328 -0.053 0.000 0.970 342 H CA -0.057 55.951 56.048 -0.066 0.000 1.219 342 H CB 0.116 29.889 29.762 0.018 0.000 1.421 342 H HN 0.379 nan 8.280 nan 0.000 0.555 343 F N 2.731 122.503 119.950 -0.296 0.000 2.467 343 F HA 0.133 4.662 4.527 0.004 0.000 0.362 343 F C 0.377 176.153 175.800 -0.040 0.000 1.090 343 F CA -0.760 57.097 58.000 -0.239 0.000 1.202 343 F CB 0.455 39.105 39.000 -0.582 0.000 1.113 343 F HN -0.218 nan 8.300 nan 0.000 0.541 344 K N 8.171 128.180 120.400 -0.651 0.000 2.315 344 K HA 0.214 4.537 4.320 0.004 0.000 0.291 344 K C -0.277 175.873 176.600 -0.750 0.000 1.074 344 K CA -0.294 55.697 56.287 -0.494 0.000 0.936 344 K CB 0.182 32.514 32.500 -0.280 0.000 1.049 344 K HN 0.740 nan 8.250 nan 0.000 0.471 345 L N 3.067 124.069 121.223 -0.369 0.000 2.479 345 L HA 0.126 4.468 4.340 0.004 0.000 0.270 345 L C 0.373 177.189 176.870 -0.090 0.000 1.236 345 L CA 0.448 55.193 54.840 -0.158 0.000 0.823 345 L CB 0.262 42.331 42.059 0.017 0.000 1.098 345 L HN 0.520 nan 8.230 nan 0.000 0.500 346 K N 0.953 121.366 120.400 0.020 0.000 2.501 346 K HA 0.330 4.652 4.320 0.004 0.000 0.252 346 K C -1.485 175.204 176.600 0.149 0.000 0.934 346 K CA -0.684 55.638 56.287 0.058 0.000 0.797 346 K CB 1.551 34.063 32.500 0.021 0.000 1.270 346 K HN 0.262 nan 8.250 nan 0.000 0.431 347 F N 4.417 124.363 119.950 -0.006 0.000 2.350 347 F HA 0.392 4.921 4.527 0.004 0.000 0.365 347 F C -1.036 174.734 175.800 -0.050 0.000 1.122 347 F CA -0.712 57.272 58.000 -0.026 0.000 1.139 347 F CB 0.637 39.637 39.000 -0.000 0.000 1.220 347 F HN 0.492 nan 8.300 nan 0.000 0.499 348 D N 8.259 128.413 120.400 -0.412 0.000 2.365 348 D HA 0.312 4.955 4.640 0.004 0.000 0.235 348 D C -2.369 173.579 176.300 -0.588 0.000 1.368 348 D CA -1.789 51.906 54.000 -0.509 0.000 1.001 348 D CB 2.158 42.828 40.800 -0.216 0.000 1.364 348 D HN 0.171 nan 8.370 nan 0.000 0.577 349 P HA -0.049 nan 4.420 nan 0.000 0.222 349 P C 0.976 177.728 177.300 -0.913 0.000 1.147 349 P CA 0.740 63.368 63.100 -0.786 0.000 0.790 349 P CB 0.463 31.467 31.700 -1.159 0.000 0.780 350 E N -0.363 119.243 120.200 -0.991 0.000 2.153 350 E HA -0.132 4.221 4.350 0.004 0.000 0.194 350 E C 1.855 178.040 176.600 -0.691 0.000 0.988 350 E CA 0.785 56.425 56.400 -1.266 0.000 0.811 350 E CB -0.559 28.839 29.700 -0.504 0.000 0.746 350 E HN 0.314 nan 8.360 nan 0.000 0.466 351 L N 0.505 121.487 121.223 -0.401 0.000 2.189 351 L HA -0.212 4.131 4.340 0.004 0.000 0.214 351 L C 2.267 179.040 176.870 -0.162 0.000 1.097 351 L CA 0.893 55.611 54.840 -0.204 0.000 0.764 351 L CB -0.316 41.659 42.059 -0.140 0.000 0.900 351 L HN 0.186 nan 8.230 nan 0.000 0.436 352 L N -1.986 119.111 121.223 -0.211 0.000 2.375 352 L HA -0.034 4.308 4.340 0.004 0.000 0.215 352 L C 2.292 179.257 176.870 0.159 0.000 1.108 352 L CA 0.375 55.153 54.840 -0.104 0.000 0.830 352 L CB -0.340 41.540 42.059 -0.298 0.000 0.959 352 L HN 0.149 nan 8.230 nan 0.000 0.457 353 F N 1.644 121.636 119.950 0.070 0.000 2.225 353 F HA -0.252 4.277 4.527 0.004 0.000 0.302 353 F C 1.409 177.274 175.800 0.109 0.000 1.068 353 F CA 0.671 58.748 58.000 0.129 0.000 1.327 353 F CB -0.260 38.818 39.000 0.131 0.000 1.043 353 F HN 0.440 nan 8.300 nan 0.000 0.506 354 N N -0.062 118.792 118.700 0.257 0.000 2.535 354 N HA 0.171 4.913 4.740 0.004 0.000 0.294 354 N C -0.726 174.859 175.510 0.124 0.000 1.408 354 N CA -0.075 53.078 53.050 0.172 0.000 0.927 354 N CB 0.520 39.095 38.487 0.147 0.000 1.276 354 N HN 0.224 nan 8.380 nan 0.000 0.505 355 Q N -0.015 119.862 119.800 0.128 0.000 2.528 355 Q HA 0.402 4.744 4.340 0.004 0.000 0.289 355 Q C -1.221 174.854 176.000 0.125 0.000 1.091 355 Q CA -0.526 55.338 55.803 0.102 0.000 0.797 355 Q CB 2.118 30.898 28.738 0.070 0.000 1.466 355 Q HN 0.249 nan 8.270 nan 0.000 0.436 356 Q N 1.188 121.056 119.800 0.113 0.000 2.314 356 Q HA 0.534 4.876 4.340 0.004 0.000 0.257 356 Q C -1.408 174.687 176.000 0.158 0.000 0.975 356 Q CA -0.018 55.850 55.803 0.108 0.000 0.933 356 Q CB 0.649 29.428 28.738 0.067 0.000 1.195 356 Q HN 0.442 nan 8.270 nan 0.000 0.426 357 F N 1.548 121.450 119.950 -0.081 0.000 2.604 357 F HA 0.209 4.738 4.527 0.003 0.000 0.316 357 F C -1.385 174.271 175.800 -0.241 0.000 1.136 357 F CA -0.797 57.098 58.000 -0.175 0.000 0.989 357 F CB 1.763 40.609 39.000 -0.256 0.000 1.258 357 F HN 0.273 nan 8.300 nan 0.000 0.451 358 Q N 5.757 125.093 119.800 -0.774 0.000 2.360 358 Q HA 0.178 4.520 4.340 0.004 0.000 0.254 358 Q C -1.139 174.531 176.000 -0.551 0.000 0.975 358 Q CA -0.269 55.247 55.803 -0.478 0.000 0.912 358 Q CB 0.995 29.536 28.738 -0.328 0.000 1.212 358 Q HN 0.719 nan 8.270 nan 0.000 0.452 359 Y N 3.192 123.457 120.300 -0.057 0.000 2.758 359 Y HA -0.022 4.530 4.550 0.003 0.000 0.351 359 Y C 0.845 176.734 175.900 -0.019 0.000 1.214 359 Y CA -0.006 58.127 58.100 0.055 0.000 1.983 359 Y CB 0.085 38.630 38.460 0.142 0.000 2.062 359 Y HN 0.424 nan 8.280 nan 0.000 0.416 360 Q N 0.266 120.070 119.800 0.006 0.000 2.578 360 Q HA 0.500 4.842 4.340 0.004 0.000 0.284 360 Q C -2.094 173.865 176.000 -0.068 0.000 0.960 360 Q CA -1.188 54.603 55.803 -0.020 0.000 0.809 360 Q CB 2.012 30.731 28.738 -0.032 0.000 1.462 360 Q HN 0.334 nan 8.270 nan 0.000 0.392 361 N N -0.133 118.530 118.700 -0.062 0.000 2.610 361 N HA 0.679 5.422 4.740 0.004 0.000 0.264 361 N C -2.096 173.340 175.510 -0.123 0.000 1.348 361 N CA -0.596 52.412 53.050 -0.071 0.000 0.819 361 N CB 2.461 40.924 38.487 -0.039 0.000 1.521 361 N HN 0.630 nan 8.380 nan 0.000 0.497 362 R N 2.021 122.446 120.500 -0.125 0.000 2.549 362 R HA 0.423 4.765 4.340 0.004 0.000 0.291 362 R C -1.107 175.202 176.300 0.015 0.000 1.164 362 R CA -0.473 55.467 56.100 -0.268 0.000 0.973 362 R CB 0.414 30.486 30.300 -0.379 0.000 1.210 362 R HN 0.543 nan 8.270 nan 0.000 0.422 363 I N 3.786 124.551 120.570 0.325 0.000 2.872 363 I HA -0.021 4.151 4.170 0.004 0.000 0.287 363 I C 0.708 177.000 176.117 0.291 0.000 1.197 363 I CA 0.644 62.154 61.300 0.350 0.000 1.390 363 I CB -0.278 38.000 38.000 0.464 0.000 1.400 363 I HN 0.682 nan 8.210 nan 0.000 0.544 364 A N 5.302 128.155 122.820 0.054 0.000 2.401 364 A HA 0.213 4.535 4.320 0.004 0.000 0.259 364 A C 1.361 178.853 177.584 -0.153 0.000 1.103 364 A CA -0.061 51.894 52.037 -0.137 0.000 0.789 364 A CB 0.740 19.390 19.000 -0.583 0.000 1.035 364 A HN 0.791 nan 8.150 nan 0.000 0.491 365 S N 1.076 116.697 115.700 -0.132 0.000 2.370 365 S HA -0.175 4.298 4.470 0.004 0.000 0.226 365 S C 1.615 176.107 174.600 -0.179 0.000 1.033 365 S CA 2.237 60.285 58.200 -0.254 0.000 1.011 365 S CB -0.363 62.797 63.200 -0.067 0.000 0.852 365 S HN 0.796 nan 8.310 nan 0.000 0.457 366 E N 0.071 120.187 120.200 -0.139 0.000 2.204 366 E HA -0.063 4.289 4.350 0.004 0.000 0.195 366 E C 1.537 178.122 176.600 -0.025 0.000 0.990 366 E CA 0.828 57.188 56.400 -0.066 0.000 0.821 366 E CB -0.261 29.378 29.700 -0.102 0.000 0.750 366 E HN 0.532 nan 8.360 nan 0.000 0.477 367 F N 1.714 121.426 119.950 -0.397 0.000 2.146 367 F HA -0.136 4.393 4.527 0.004 0.000 0.298 367 F C 1.873 177.583 175.800 -0.150 0.000 1.096 367 F CA 1.142 59.048 58.000 -0.158 0.000 1.275 367 F CB -0.543 38.349 39.000 -0.179 0.000 1.008 367 F HN 0.061 nan 8.300 nan 0.000 0.480 368 N N -0.328 118.118 118.700 -0.423 0.000 2.028 368 N HA -0.197 4.545 4.740 0.004 0.000 0.194 368 N C 1.654 176.905 175.510 -0.432 0.000 1.050 368 N CA 2.566 54.984 53.050 -1.053 0.000 0.848 368 N CB -0.371 37.486 38.487 -1.050 0.000 1.038 368 N HN 0.222 nan 8.380 nan 0.000 0.423 369 T N 2.637 117.026 114.554 -0.275 0.000 2.594 369 T HA -0.235 4.117 4.350 0.004 0.000 0.266 369 T C 1.999 176.704 174.700 0.009 0.000 1.070 369 T CA 2.326 64.278 62.100 -0.245 0.000 1.166 369 T CB -0.760 68.025 68.868 -0.138 0.000 0.862 369 T HN 0.492 nan 8.240 nan 0.000 0.436 370 L N -1.200 120.094 121.223 0.118 0.000 2.265 370 L HA 0.097 4.439 4.340 0.004 0.000 0.215 370 L C 1.997 179.024 176.870 0.261 0.000 1.117 370 L CA 1.510 56.497 54.840 0.246 0.000 0.782 370 L CB -0.902 41.302 42.059 0.240 0.000 0.914 370 L HN 0.183 nan 8.230 nan 0.000 0.441 371 Y N 0.158 120.391 120.300 -0.112 0.000 2.471 371 Y HA 0.154 4.706 4.550 0.003 0.000 0.286 371 Y C 0.731 176.274 175.900 -0.594 0.000 1.188 371 Y CA -0.166 57.544 58.100 -0.650 0.000 1.286 371 Y CB -0.232 37.826 38.460 -0.669 0.000 1.072 371 Y HN 0.291 nan 8.280 nan 0.000 0.517 372 H N 0.153 119.177 119.070 -0.076 0.000 3.198 372 H HA -0.061 4.497 4.556 0.003 0.000 0.255 372 H C -0.689 174.851 175.328 0.354 0.000 1.729 372 H CA -0.170 55.932 56.048 0.090 0.000 1.495 372 H CB -0.356 29.529 29.762 0.205 0.000 1.807 372 H HN 0.362 nan 8.280 nan 0.000 0.554 373 W N 2.170 123.513 121.300 0.071 0.000 1.889 373 W HA 0.145 4.807 4.660 0.003 0.000 0.373 373 W C 0.581 177.118 176.519 0.031 0.000 0.663 373 W CA -1.071 56.333 57.345 0.099 0.000 2.177 373 W CB -1.161 28.376 29.460 0.128 0.000 1.819 373 W HN 0.635 nan 8.180 nan 0.000 0.505 374 H N 0.364 119.667 119.070 0.388 0.000 2.521 374 H HA -0.056 4.502 4.556 0.004 0.000 0.286 374 H C -0.635 174.838 175.328 0.241 0.000 1.034 374 H CA 1.077 57.299 56.048 0.290 0.000 1.278 374 H CB -0.907 29.012 29.762 0.262 0.000 1.386 374 H HN 0.031 nan 8.280 nan 0.000 0.567 375 P HA -0.098 nan 4.420 nan 0.000 0.234 375 P C 0.974 178.364 177.300 0.150 0.000 1.167 375 P CA 0.854 64.061 63.100 0.179 0.000 0.763 375 P CB 0.030 31.787 31.700 0.096 0.000 0.835 376 L N -1.647 119.691 121.223 0.191 0.000 2.127 376 L HA -0.128 4.214 4.340 0.004 0.000 0.211 376 L C 1.085 178.062 176.870 0.179 0.000 1.089 376 L CA 0.686 55.628 54.840 0.170 0.000 0.757 376 L CB -0.887 41.301 42.059 0.215 0.000 0.899 376 L HN 0.006 nan 8.230 nan 0.000 0.434 377 L N 1.182 122.532 121.223 0.212 0.000 2.453 377 L HA 0.097 4.440 4.340 0.004 0.000 0.272 377 L C -1.720 175.270 176.870 0.201 0.000 1.182 377 L CA -1.411 53.552 54.840 0.205 0.000 0.858 377 L CB -0.231 42.053 42.059 0.374 0.000 1.120 377 L HN -0.090 nan 8.230 nan 0.000 0.474 378 P HA 0.150 nan 4.420 nan 0.000 0.312 378 P C -0.385 176.828 177.300 -0.146 0.000 1.308 378 P CA -0.362 62.628 63.100 -0.184 0.000 0.743 378 P CB 1.052 32.475 31.700 -0.461 0.000 1.364 379 D N -1.386 118.858 120.400 -0.261 0.000 2.197 379 D HA 0.014 4.656 4.640 0.004 0.000 0.212 379 D C 0.843 177.081 176.300 -0.104 0.000 0.963 379 D CA 1.570 55.516 54.000 -0.091 0.000 0.864 379 D CB -0.103 40.624 40.800 -0.121 0.000 1.009 379 D HN 0.509 nan 8.370 nan 0.000 0.479 380 T N -2.415 111.956 114.554 -0.304 0.000 2.896 380 T HA 0.572 4.924 4.350 0.004 0.000 0.297 380 T C -0.852 173.537 174.700 -0.520 0.000 1.108 380 T CA -0.863 61.043 62.100 -0.324 0.000 1.004 380 T CB 1.399 70.192 68.868 -0.125 0.000 1.159 380 T HN -0.188 nan 8.240 nan 0.000 0.499 381 F N 2.111 121.901 119.950 -0.267 0.000 2.385 381 F HA 0.460 4.989 4.527 0.003 0.000 0.360 381 F C 0.389 176.089 175.800 -0.167 0.000 1.122 381 F CA -0.916 56.878 58.000 -0.344 0.000 1.090 381 F CB 1.090 39.504 39.000 -0.978 0.000 1.150 381 F HN 0.444 nan 8.300 nan 0.000 0.472 382 N N 5.414 124.164 118.700 0.084 0.000 2.457 382 N HA 0.494 5.236 4.740 0.004 0.000 0.250 382 N C -0.902 174.543 175.510 -0.108 0.000 0.982 382 N CA -0.223 52.809 53.050 -0.031 0.000 0.941 382 N CB 1.397 39.853 38.487 -0.052 0.000 1.120 382 N HN 0.485 nan 8.380 nan 0.000 0.505 383 I N 1.593 122.036 120.570 -0.211 0.000 2.468 383 I HA 0.146 4.318 4.170 0.004 0.000 0.285 383 I C 0.677 176.614 176.117 -0.300 0.000 1.039 383 I CA -0.403 60.655 61.300 -0.403 0.000 1.074 383 I CB 1.130 38.764 38.000 -0.610 0.000 1.228 383 I HN 0.467 nan 8.210 nan 0.000 0.436 384 E N 3.097 123.172 120.200 -0.210 0.000 3.289 384 E HA -0.314 4.038 4.350 0.004 0.000 0.386 384 E C -0.179 176.379 176.600 -0.070 0.000 1.526 384 E CA 1.869 58.224 56.400 -0.075 0.000 1.519 384 E CB -0.457 29.268 29.700 0.042 0.000 1.657 384 E HN 0.713 nan 8.360 nan 0.000 0.479 385 D N 0.978 121.354 120.400 -0.040 0.000 2.349 385 D HA 0.053 4.695 4.640 0.004 0.000 0.214 385 D C -0.023 176.211 176.300 -0.111 0.000 1.063 385 D CA 0.503 54.468 54.000 -0.058 0.000 0.847 385 D CB 0.170 40.953 40.800 -0.028 0.000 0.933 385 D HN 0.073 nan 8.370 nan 0.000 0.513 386 Q N 0.638 120.334 119.800 -0.174 0.000 2.235 386 Q HA 0.304 4.646 4.340 0.004 0.000 0.250 386 Q C -0.127 175.625 176.000 -0.414 0.000 0.909 386 Q CA 0.124 55.706 55.803 -0.370 0.000 0.910 386 Q CB 1.342 29.697 28.738 -0.640 0.000 1.223 386 Q HN 0.208 nan 8.270 nan 0.000 0.432 387 E N 2.706 122.675 120.200 -0.384 0.000 2.546 387 E HA 0.183 4.535 4.350 0.004 0.000 0.227 387 E C -0.923 175.561 176.600 -0.193 0.000 1.009 387 E CA -0.344 55.912 56.400 -0.240 0.000 0.813 387 E CB 0.497 30.109 29.700 -0.147 0.000 1.269 387 E HN 0.394 nan 8.360 nan 0.000 0.432 388 Y N 1.471 121.785 120.300 0.022 0.000 2.465 388 Y HA -0.033 4.518 4.550 0.003 0.000 0.331 388 Y C 1.453 177.410 175.900 0.096 0.000 1.102 388 Y CA -0.292 57.865 58.100 0.095 0.000 1.358 388 Y CB 0.522 39.089 38.460 0.179 0.000 1.213 388 Y HN 0.284 nan 8.280 nan 0.000 0.525 389 S N 2.091 117.962 115.700 0.285 0.000 2.608 389 S HA 0.098 4.570 4.470 0.004 0.000 0.261 389 S C 0.967 175.784 174.600 0.361 0.000 1.314 389 S CA -0.542 57.813 58.200 0.259 0.000 0.992 389 S CB 0.342 63.677 63.200 0.225 0.000 0.935 389 S HN 0.577 nan 8.310 nan 0.000 0.564 390 F N 1.146 121.238 119.950 0.236 0.000 2.120 390 F HA -0.061 4.467 4.527 0.003 0.000 0.300 390 F C 2.686 178.636 175.800 0.251 0.000 1.095 390 F CA 1.963 60.145 58.000 0.304 0.000 1.249 390 F CB -0.261 38.860 39.000 0.203 0.000 0.995 390 F HN 0.600 nan 8.300 nan 0.000 0.480 391 K N 0.585 121.207 120.400 0.371 0.000 2.032 391 K HA -0.218 4.105 4.320 0.004 0.000 0.209 391 K C 1.861 178.601 176.600 0.234 0.000 1.048 391 K CA 1.803 58.242 56.287 0.254 0.000 0.927 391 K CB -0.412 32.210 32.500 0.203 0.000 0.712 391 K HN 0.391 nan 8.250 nan 0.000 0.441 392 Q N -1.478 118.485 119.800 0.271 0.000 2.435 392 Q HA -0.072 4.270 4.340 0.004 0.000 0.207 392 Q C 1.548 177.687 176.000 0.232 0.000 0.956 392 Q CA 0.682 56.640 55.803 0.258 0.000 0.917 392 Q CB 0.067 29.010 28.738 0.341 0.000 0.997 392 Q HN 0.202 nan 8.270 nan 0.000 0.497 393 F N 0.183 120.169 119.950 0.060 0.000 2.453 393 F HA 0.197 4.726 4.527 0.003 0.000 0.284 393 F C 0.502 176.235 175.800 -0.112 0.000 1.065 393 F CA -0.167 57.797 58.000 -0.060 0.000 1.411 393 F CB 0.432 39.404 39.000 -0.046 0.000 1.131 393 F HN -0.162 nan 8.300 nan 0.000 0.582 394 L N 1.508 122.687 121.223 -0.073 0.000 2.499 394 L HA -0.072 4.270 4.340 0.004 0.000 0.273 394 L C 0.288 176.986 176.870 -0.287 0.000 1.195 394 L CA 0.590 55.232 54.840 -0.330 0.000 0.882 394 L CB -0.285 41.495 42.059 -0.466 0.000 1.133 394 L HN 0.504 nan 8.230 nan 0.000 0.483 395 Y N 0.109 120.378 120.300 -0.053 0.000 4.929 395 Y HA -0.295 4.256 4.550 0.003 0.000 0.253 395 Y C 0.838 176.701 175.900 -0.063 0.000 0.946 395 Y CA 0.215 58.308 58.100 -0.013 0.000 1.905 395 Y CB -1.040 37.445 38.460 0.041 0.000 1.400 395 Y HN 0.709 nan 8.280 nan 0.000 0.531 396 N N 1.760 120.445 118.700 -0.024 0.000 2.955 396 N HA 0.180 4.922 4.740 0.004 0.000 0.242 396 N C 0.083 175.508 175.510 -0.143 0.000 1.123 396 N CA -0.096 52.912 53.050 -0.069 0.000 0.949 396 N CB 0.147 38.590 38.487 -0.072 0.000 1.214 396 N HN 0.202 nan 8.380 nan 0.000 0.504 397 N N 0.214 118.838 118.700 -0.127 0.000 2.461 397 N HA 0.005 4.747 4.740 0.004 0.000 0.188 397 N C 1.017 176.445 175.510 -0.136 0.000 1.134 397 N CA 0.208 53.175 53.050 -0.139 0.000 0.878 397 N CB 0.325 38.713 38.487 -0.165 0.000 0.972 397 N HN 0.312 nan 8.380 nan 0.000 0.456 398 S N 0.822 116.452 115.700 -0.117 0.000 2.419 398 S HA 0.028 4.500 4.470 0.004 0.000 0.233 398 S C 1.938 176.521 174.600 -0.028 0.000 1.016 398 S CA 0.475 58.626 58.200 -0.082 0.000 0.974 398 S CB 0.024 63.190 63.200 -0.056 0.000 0.786 398 S HN 0.344 nan 8.310 nan 0.000 0.492 399 I N 0.846 121.412 120.570 -0.008 0.000 2.179 399 I HA -0.174 3.998 4.170 0.004 0.000 0.242 399 I C 2.301 178.580 176.117 0.271 0.000 1.088 399 I CA 0.842 62.225 61.300 0.138 0.000 1.357 399 I CB -0.334 37.689 38.000 0.039 0.000 1.051 399 I HN 0.261 nan 8.210 nan 0.000 0.409 400 L N 0.736 121.989 121.223 0.049 0.000 2.046 400 L HA -0.171 4.171 4.340 0.004 0.000 0.208 400 L C 2.244 179.030 176.870 -0.139 0.000 1.077 400 L CA 1.814 56.487 54.840 -0.278 0.000 0.747 400 L CB -0.557 41.266 42.059 -0.394 0.000 0.896 400 L HN 0.151 nan 8.230 nan 0.000 0.432 401 L N -0.834 120.325 121.223 -0.106 0.000 2.056 401 L HA -0.194 4.149 4.340 0.004 0.000 0.207 401 L C 2.524 179.390 176.870 -0.006 0.000 1.078 401 L CA 1.480 56.264 54.840 -0.094 0.000 0.749 401 L CB -0.511 41.465 42.059 -0.138 0.000 0.901 401 L HN 0.358 nan 8.230 nan 0.000 0.433 402 E N -0.268 119.927 120.200 -0.007 0.000 2.065 402 E HA -0.271 4.081 4.350 0.004 0.000 0.201 402 E C 2.062 178.603 176.600 -0.098 0.000 1.016 402 E CA 1.729 58.083 56.400 -0.076 0.000 0.818 402 E CB 0.042 29.666 29.700 -0.127 0.000 0.749 402 E HN 0.487 nan 8.360 nan 0.000 0.453 403 H N -1.108 118.046 119.070 0.141 0.000 2.639 403 H HA 0.259 4.817 4.556 0.003 0.000 0.267 403 H C 0.935 176.344 175.328 0.135 0.000 0.958 403 H CA 0.665 56.819 56.048 0.176 0.000 1.221 403 H CB 0.725 30.675 29.762 0.313 0.000 1.446 403 H HN 0.310 nan 8.280 nan 0.000 0.512 404 G N 1.257 110.166 108.800 0.182 0.000 2.755 404 G HA2 -0.227 3.735 3.960 0.004 0.000 0.686 404 G HA3 -0.227 3.735 3.960 0.004 0.000 0.686 404 G C 0.695 175.606 174.900 0.017 0.000 1.427 404 G CA -0.169 44.984 45.100 0.088 0.000 0.873 404 G HN 0.165 nan 8.290 nan 0.000 0.580 405 L N 0.977 122.158 121.223 -0.071 0.000 2.042 405 L HA -0.128 4.214 4.340 0.004 0.000 0.210 405 L C 3.230 180.094 176.870 -0.010 0.000 1.076 405 L CA 2.997 57.769 54.840 -0.113 0.000 0.749 405 L CB -1.693 40.266 42.059 -0.166 0.000 0.893 405 L HN 0.875 nan 8.230 nan 0.000 0.432 406 T N -0.980 113.570 114.554 -0.006 0.000 2.652 406 T HA -0.275 4.077 4.350 0.004 0.000 0.267 406 T C 1.832 176.557 174.700 0.041 0.000 1.039 406 T CA 1.670 63.774 62.100 0.006 0.000 1.153 406 T CB -0.163 68.707 68.868 0.002 0.000 0.863 406 T HN 0.164 nan 8.240 nan 0.000 0.428 407 Q N 0.019 119.871 119.800 0.086 0.000 2.119 407 Q HA 0.023 4.366 4.340 0.004 0.000 0.201 407 Q C 1.822 177.837 176.000 0.024 0.000 0.972 407 Q CA 1.253 57.103 55.803 0.078 0.000 0.847 407 Q CB -0.696 28.131 28.738 0.149 0.000 0.903 407 Q HN 0.476 nan 8.270 nan 0.000 0.433 408 F N -0.814 119.031 119.950 -0.175 0.000 2.091 408 F HA -0.231 4.297 4.527 0.003 0.000 0.299 408 F C 2.188 177.806 175.800 -0.304 0.000 1.103 408 F CA 1.353 59.148 58.000 -0.342 0.000 1.228 408 F CB -0.693 38.161 39.000 -0.243 0.000 0.984 408 F HN -0.046 nan 8.300 nan 0.000 0.477 409 V N -0.319 119.616 119.914 0.034 0.000 2.358 409 V HA -0.244 3.879 4.120 0.004 0.000 0.246 409 V C 2.225 178.327 176.094 0.015 0.000 1.047 409 V CA 1.868 64.183 62.300 0.026 0.000 1.035 409 V CB -0.629 31.187 31.823 -0.012 0.000 0.658 409 V HN 0.307 nan 8.190 nan 0.000 0.452 410 E N 0.377 120.575 120.200 -0.003 0.000 2.049 410 E HA -0.224 4.129 4.350 0.004 0.000 0.198 410 E C 2.454 179.054 176.600 -0.000 0.000 1.007 410 E CA 1.884 58.291 56.400 0.012 0.000 0.809 410 E CB -0.296 29.408 29.700 0.008 0.000 0.749 410 E HN 0.528 nan 8.360 nan 0.000 0.450 411 S N 0.284 115.927 115.700 -0.095 0.000 2.368 411 S HA -0.097 4.375 4.470 0.004 0.000 0.225 411 S C 1.599 176.223 174.600 0.039 0.000 1.030 411 S CA 0.913 59.034 58.200 -0.132 0.000 0.999 411 S CB -0.178 62.798 63.200 -0.374 0.000 0.844 411 S HN 0.167 nan 8.310 nan 0.000 0.459 412 F N 1.855 121.816 119.950 0.019 0.000 2.615 412 F HA 0.095 4.624 4.527 0.003 0.000 0.297 412 F C 2.468 178.330 175.800 0.104 0.000 1.124 412 F CA 0.281 58.335 58.000 0.089 0.000 1.451 412 F CB -1.473 37.627 39.000 0.167 0.000 1.103 412 F HN 0.122 nan 8.300 nan 0.000 0.569 413 T N -0.553 114.141 114.554 0.233 0.000 2.995 413 T HA -0.076 4.277 4.350 0.004 0.000 0.269 413 T C 2.094 176.877 174.700 0.137 0.000 1.091 413 T CA 0.881 63.070 62.100 0.147 0.000 1.128 413 T CB -0.017 68.892 68.868 0.069 0.000 0.891 413 T HN 0.243 nan 8.240 nan 0.000 0.492 414 R N 0.631 121.211 120.500 0.134 0.000 2.156 414 R HA 0.172 4.514 4.340 0.004 0.000 0.207 414 R C 1.322 177.681 176.300 0.098 0.000 1.040 414 R CA 0.137 56.298 56.100 0.101 0.000 1.013 414 R CB 0.126 30.468 30.300 0.069 0.000 0.931 414 R HN 0.372 nan 8.270 nan 0.000 0.465 415 Q N 1.972 121.853 119.800 0.136 0.000 2.295 415 Q HA 0.195 4.537 4.340 0.004 0.000 0.259 415 Q C -0.555 175.503 176.000 0.097 0.000 0.976 415 Q CA -0.101 55.765 55.803 0.105 0.000 0.923 415 Q CB 0.787 29.612 28.738 0.146 0.000 1.185 415 Q HN 0.162 nan 8.270 nan 0.000 0.410 416 I N 3.110 123.726 120.570 0.076 0.000 2.638 416 I HA 0.361 4.533 4.170 0.004 0.000 0.286 416 I C -0.202 176.016 176.117 0.170 0.000 1.088 416 I CA -0.111 61.256 61.300 0.112 0.000 1.397 416 I CB 0.918 38.994 38.000 0.128 0.000 1.414 416 I HN 0.868 nan 8.210 nan 0.000 0.566 417 A N 4.975 127.894 122.820 0.165 0.000 2.263 417 A HA 0.764 5.086 4.320 0.004 0.000 0.318 417 A C 0.004 177.702 177.584 0.191 0.000 1.111 417 A CA -0.225 51.932 52.037 0.199 0.000 0.901 417 A CB 0.742 19.811 19.000 0.116 0.000 1.280 417 A HN 0.810 nan 8.150 nan 0.000 0.503 418 G N -0.733 108.129 108.800 0.103 0.000 2.437 418 G HA2 0.511 4.474 3.960 0.004 0.000 0.319 418 G HA3 0.511 4.474 3.960 0.004 0.000 0.319 418 G C -0.171 174.602 174.900 -0.212 0.000 1.158 418 G CA -0.697 44.273 45.100 -0.217 0.000 0.899 418 G HN 0.788 nan 8.290 nan 0.000 0.502 419 R N 1.000 121.320 120.500 -0.300 0.000 2.298 419 R HA 0.273 4.615 4.340 0.004 0.000 0.310 419 R C 0.876 177.064 176.300 -0.187 0.000 1.068 419 R CA -0.507 55.440 56.100 -0.255 0.000 0.957 419 R CB 0.963 31.111 30.300 -0.253 0.000 1.003 419 R HN 0.262 nan 8.270 nan 0.000 0.454 420 V N 3.992 123.790 119.914 -0.192 0.000 2.331 420 V HA -0.004 4.118 4.120 0.004 0.000 0.242 420 V C 1.243 177.289 176.094 -0.081 0.000 1.034 420 V CA 1.646 63.884 62.300 -0.104 0.000 1.027 420 V CB -0.626 31.124 31.823 -0.122 0.000 0.667 420 V HN 0.887 nan 8.190 nan 0.000 0.457 421 A N -0.573 122.195 122.820 -0.087 0.000 2.267 421 A HA 0.523 4.845 4.320 0.004 0.000 0.271 421 A C 1.610 179.135 177.584 -0.098 0.000 1.131 421 A CA 0.560 52.553 52.037 -0.072 0.000 0.818 421 A CB -0.273 18.703 19.000 -0.041 0.000 1.118 421 A HN 1.367 nan 8.150 nan 0.000 0.501 422 G N -2.007 106.740 108.800 -0.088 0.000 2.241 422 G HA2 0.340 4.303 3.960 0.004 0.000 0.244 422 G HA3 0.340 4.303 3.960 0.004 0.000 0.244 422 G C 1.624 176.475 174.900 -0.081 0.000 0.998 422 G CA 0.705 45.752 45.100 -0.088 0.000 0.621 422 G HN 3.096 nan 8.290 nan 0.000 0.519 423 G N -0.983 107.769 108.800 -0.081 0.000 2.619 423 G HA2 0.376 4.339 3.960 0.004 0.000 0.686 423 G HA3 0.376 4.339 3.960 0.004 0.000 0.686 423 G C 0.227 175.089 174.900 -0.063 0.000 1.256 423 G CA 0.313 45.372 45.100 -0.069 0.000 0.826 423 G HN 1.570 nan 8.290 nan 0.000 0.619 424 R N -1.100 119.371 120.500 -0.047 0.000 3.416 424 R HA -0.232 4.111 4.340 0.004 0.000 0.263 424 R C 0.632 176.909 176.300 -0.039 0.000 1.053 424 R CA 1.162 57.241 56.100 -0.036 0.000 0.705 424 R CB -1.274 29.004 30.300 -0.036 0.000 1.124 424 R HN 0.669 nan 8.270 nan 0.000 0.444 425 N N -0.723 117.956 118.700 -0.036 0.000 2.143 425 N HA 0.095 4.837 4.740 0.004 0.000 0.229 425 N C -0.605 174.916 175.510 0.018 0.000 1.294 425 N CA -0.017 53.010 53.050 -0.039 0.000 0.883 425 N CB 1.091 39.519 38.487 -0.099 0.000 1.148 425 N HN 0.037 nan 8.380 nan 0.000 0.511 426 V N 3.497 123.435 119.914 0.041 0.000 2.521 426 V HA 0.268 4.390 4.120 0.004 0.000 0.286 426 V C -1.939 174.193 176.094 0.062 0.000 1.034 426 V CA -1.049 61.302 62.300 0.086 0.000 1.045 426 V CB 0.931 32.810 31.823 0.093 0.000 0.974 426 V HN 0.154 nan 8.190 nan 0.000 0.480 427 P HA 0.270 nan 4.420 nan 0.000 0.275 427 P C 1.000 178.266 177.300 -0.056 0.000 1.227 427 P CA -0.190 62.922 63.100 0.020 0.000 0.781 427 P CB 1.223 32.947 31.700 0.040 0.000 0.906 428 I N 2.031 122.553 120.570 -0.079 0.000 2.286 428 I HA -0.286 3.886 4.170 0.004 0.000 0.248 428 I C 2.403 178.426 176.117 -0.157 0.000 1.115 428 I CA 1.717 62.963 61.300 -0.090 0.000 1.392 428 I CB -0.634 37.325 38.000 -0.069 0.000 1.065 428 I HN 0.370 nan 8.210 nan 0.000 0.418 429 A N -0.334 122.303 122.820 -0.304 0.000 1.997 429 A HA -0.204 4.118 4.320 0.004 0.000 0.221 429 A C 2.120 179.527 177.584 -0.295 0.000 1.172 429 A CA 1.943 53.707 52.037 -0.455 0.000 0.645 429 A CB -0.588 17.682 19.000 -1.215 0.000 0.813 429 A HN 0.320 nan 8.150 nan 0.000 0.454 430 V N 0.694 120.480 119.914 -0.213 0.000 3.006 430 V HA 0.029 4.151 4.120 0.004 0.000 0.357 430 V C 1.785 177.832 176.094 -0.079 0.000 1.377 430 V CA 0.635 62.869 62.300 -0.109 0.000 1.198 430 V CB -0.258 31.538 31.823 -0.045 0.000 1.216 430 V HN 0.871 nan 8.190 nan 0.000 0.520 431 Q N 0.703 120.466 119.800 -0.063 0.000 2.096 431 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 431 Q C 2.057 178.040 176.000 -0.027 0.000 0.982 431 Q CA 2.114 57.898 55.803 -0.031 0.000 0.850 431 Q CB -0.571 28.152 28.738 -0.025 0.000 0.901 431 Q HN 0.536 nan 8.270 nan 0.000 0.422 432 A N 1.223 124.023 122.820 -0.034 0.000 1.948 432 A HA -0.163 4.159 4.320 0.004 0.000 0.220 432 A C 2.367 179.926 177.584 -0.041 0.000 1.177 432 A CA 1.804 53.823 52.037 -0.030 0.000 0.636 432 A CB -0.917 18.068 19.000 -0.025 0.000 0.815 432 A HN 0.287 nan 8.150 nan 0.000 0.449 433 V N -0.309 119.563 119.914 -0.070 0.000 2.261 433 V HA -0.253 3.869 4.120 0.004 0.000 0.246 433 V C 3.074 179.133 176.094 -0.058 0.000 1.047 433 V CA 2.041 64.281 62.300 -0.100 0.000 1.015 433 V CB -1.400 30.247 31.823 -0.294 0.000 0.642 433 V HN 0.633 nan 8.190 nan 0.000 0.446 434 A N -0.276 122.536 122.820 -0.013 0.000 1.908 434 A HA -0.308 4.014 4.320 0.004 0.000 0.218 434 A C 2.347 179.965 177.584 0.058 0.000 1.181 434 A CA 2.420 54.521 52.037 0.107 0.000 0.627 434 A CB -0.571 18.532 19.000 0.173 0.000 0.818 434 A HN 0.541 nan 8.150 nan 0.000 0.445 435 K N -0.405 120.008 120.400 0.021 0.000 2.009 435 K HA -0.144 4.178 4.320 0.004 0.000 0.210 435 K C 2.202 178.776 176.600 -0.043 0.000 1.049 435 K CA 1.373 57.662 56.287 0.004 0.000 0.929 435 K CB -0.402 32.097 32.500 -0.003 0.000 0.714 435 K HN 0.368 nan 8.250 nan 0.000 0.440 436 A N 0.533 123.316 122.820 -0.061 0.000 1.927 436 A HA -0.205 4.117 4.320 0.004 0.000 0.220 436 A C 2.208 179.682 177.584 -0.182 0.000 1.185 436 A CA 2.308 54.292 52.037 -0.088 0.000 0.639 436 A CB -0.833 18.133 19.000 -0.057 0.000 0.820 436 A HN 0.395 nan 8.150 nan 0.000 0.451 437 S N -0.883 114.639 115.700 -0.297 0.000 2.423 437 S HA -0.038 4.435 4.470 0.004 0.000 0.231 437 S C 1.728 176.025 174.600 -0.505 0.000 1.014 437 S CA 1.169 58.988 58.200 -0.636 0.000 0.965 437 S CB -0.432 62.036 63.200 -1.220 0.000 0.785 437 S HN 0.544 nan 8.310 nan 0.000 0.495 438 I N 1.101 121.543 120.570 -0.214 0.000 2.206 438 I HA -0.126 4.046 4.170 0.004 0.000 0.239 438 I C 2.014 178.062 176.117 -0.114 0.000 1.078 438 I CA 0.986 62.239 61.300 -0.080 0.000 1.367 438 I CB -0.389 37.639 38.000 0.046 0.000 1.078 438 I HN 0.137 nan 8.210 nan 0.000 0.413 439 D N 0.771 121.117 120.400 -0.089 0.000 2.133 439 D HA -0.236 4.406 4.640 0.004 0.000 0.195 439 D C 2.193 178.436 176.300 -0.094 0.000 0.997 439 D CA 1.466 55.426 54.000 -0.067 0.000 0.840 439 D CB -0.328 40.444 40.800 -0.046 0.000 0.947 439 D HN 0.456 nan 8.370 nan 0.000 0.452 440 Q N 0.092 119.806 119.800 -0.143 0.000 2.172 440 Q HA -0.006 4.336 4.340 0.004 0.000 0.200 440 Q C 2.298 178.152 176.000 -0.243 0.000 0.964 440 Q CA 0.740 56.452 55.803 -0.151 0.000 0.855 440 Q CB 0.105 28.754 28.738 -0.149 0.000 0.918 440 Q HN 0.102 nan 8.270 nan 0.000 0.444 441 S N 0.742 116.209 115.700 -0.389 0.000 2.368 441 S HA -0.118 4.354 4.470 0.004 0.000 0.225 441 S C 1.783 176.188 174.600 -0.326 0.000 1.030 441 S CA 1.005 58.798 58.200 -0.678 0.000 0.999 441 S CB -0.093 62.643 63.200 -0.773 0.000 0.844 441 S HN 0.325 nan 8.310 nan 0.000 0.459 442 R N 1.116 121.529 120.500 -0.146 0.000 2.073 442 R HA -0.074 4.268 4.340 0.004 0.000 0.234 442 R C 2.446 178.745 176.300 -0.002 0.000 1.134 442 R CA 1.367 57.453 56.100 -0.022 0.000 0.952 442 R CB -0.335 29.964 30.300 -0.002 0.000 0.850 442 R HN 0.497 nan 8.270 nan 0.000 0.433 443 E N 0.846 121.030 120.200 -0.027 0.000 2.160 443 E HA -0.171 4.181 4.350 0.004 0.000 0.195 443 E C 1.447 178.066 176.600 0.032 0.000 0.991 443 E CA 1.112 57.515 56.400 0.005 0.000 0.810 443 E CB 0.093 29.791 29.700 -0.004 0.000 0.742 443 E HN 0.295 nan 8.360 nan 0.000 0.466 444 M N 0.389 120.002 119.600 0.023 0.000 2.568 444 M HA 0.051 4.533 4.480 0.004 0.000 0.226 444 M C -0.334 176.072 176.300 0.178 0.000 1.148 444 M CA 0.173 55.529 55.300 0.094 0.000 1.007 444 M CB 0.572 33.250 32.600 0.130 0.000 1.651 444 M HN -0.159 nan 8.290 nan 0.000 0.488 445 K N -0.340 120.147 120.400 0.145 0.000 3.096 445 K HA -0.193 4.129 4.320 0.004 0.000 0.266 445 K C -1.210 175.530 176.600 0.234 0.000 1.043 445 K CA 0.686 57.062 56.287 0.149 0.000 0.758 445 K CB -2.588 29.965 32.500 0.088 0.000 1.260 445 K HN 0.313 nan 8.250 nan 0.000 0.481 446 Y N 1.368 121.700 120.300 0.054 0.000 2.610 446 Y HA -0.017 4.535 4.550 0.004 0.000 0.332 446 Y C 1.853 177.835 175.900 0.136 0.000 1.201 446 Y CA 0.111 58.282 58.100 0.119 0.000 1.465 446 Y CB 0.462 38.988 38.460 0.110 0.000 1.283 446 Y HN 0.164 nan 8.280 nan 0.000 0.563 447 Q N 1.045 120.989 119.800 0.240 0.000 2.526 447 Q HA 0.218 4.560 4.340 0.004 0.000 0.207 447 Q C 0.422 176.580 176.000 0.263 0.000 1.078 447 Q CA -0.296 55.589 55.803 0.137 0.000 1.041 447 Q CB 0.391 29.076 28.738 -0.088 0.000 1.228 447 Q HN 0.799 nan 8.270 nan 0.000 0.603 448 S N -0.323 115.471 115.700 0.157 0.000 2.617 448 S HA 0.007 4.480 4.470 0.004 0.000 0.259 448 S C 0.882 175.626 174.600 0.239 0.000 1.301 448 S CA -0.529 57.767 58.200 0.161 0.000 0.984 448 S CB 0.423 63.669 63.200 0.077 0.000 0.954 448 S HN 0.629 nan 8.310 nan 0.000 0.572 449 L N 1.137 122.451 121.223 0.152 0.000 2.046 449 L HA -0.007 4.335 4.340 0.004 0.000 0.208 449 L C 1.941 178.894 176.870 0.138 0.000 1.077 449 L CA 1.958 56.887 54.840 0.149 0.000 0.747 449 L CB -1.442 40.653 42.059 0.061 0.000 0.896 449 L HN 0.714 nan 8.230 nan 0.000 0.432 450 N N -0.147 118.591 118.700 0.063 0.000 2.188 450 N HA -0.150 4.592 4.740 0.004 0.000 0.184 450 N C 1.760 177.272 175.510 0.003 0.000 1.018 450 N CA 1.123 54.178 53.050 0.009 0.000 0.858 450 N CB -0.205 38.266 38.487 -0.027 0.000 0.989 450 N HN 0.407 nan 8.380 nan 0.000 0.426 451 E N -0.161 120.041 120.200 0.003 0.000 2.110 451 E HA -0.146 4.206 4.350 0.004 0.000 0.193 451 E C 1.741 178.282 176.600 -0.099 0.000 0.988 451 E CA 0.888 57.240 56.400 -0.080 0.000 0.804 451 E CB -0.355 29.259 29.700 -0.143 0.000 0.745 451 E HN 0.524 nan 8.360 nan 0.000 0.458 452 Y N 0.875 121.191 120.300 0.027 0.000 2.163 452 Y HA -0.100 4.452 4.550 0.004 0.000 0.288 452 Y C 2.643 178.623 175.900 0.133 0.000 1.136 452 Y CA 1.328 59.492 58.100 0.105 0.000 1.147 452 Y CB -0.185 38.325 38.460 0.084 0.000 0.987 452 Y HN -0.042 nan 8.280 nan 0.000 0.509 453 R N 0.290 120.898 120.500 0.181 0.000 2.103 453 R HA -0.225 4.117 4.340 0.004 0.000 0.242 453 R C 2.143 178.471 176.300 0.046 0.000 1.142 453 R CA 1.960 58.103 56.100 0.072 0.000 0.960 453 R CB -0.302 29.959 30.300 -0.065 0.000 0.858 453 R HN 0.291 nan 8.270 nan 0.000 0.439 454 K N -0.031 120.366 120.400 -0.005 0.000 2.032 454 K HA -0.210 4.112 4.320 0.004 0.000 0.209 454 K C 2.090 178.657 176.600 -0.054 0.000 1.048 454 K CA 1.618 57.876 56.287 -0.048 0.000 0.927 454 K CB -0.150 32.298 32.500 -0.087 0.000 0.712 454 K HN -0.069 nan 8.250 nan 0.000 0.441 455 R N 0.428 120.899 120.500 -0.050 0.000 2.127 455 R HA -0.106 4.236 4.340 0.004 0.000 0.238 455 R C 0.846 176.976 176.300 -0.283 0.000 1.134 455 R CA 1.559 57.562 56.100 -0.161 0.000 0.975 455 R CB -0.324 29.874 30.300 -0.169 0.000 0.865 455 R HN 0.140 nan 8.270 nan 0.000 0.447 456 F N 0.489 120.380 119.950 -0.098 0.000 2.668 456 F HA 0.293 4.822 4.527 0.004 0.000 0.297 456 F C 0.332 176.077 175.800 -0.092 0.000 1.124 456 F CA -0.035 57.889 58.000 -0.126 0.000 1.353 456 F CB 0.332 39.275 39.000 -0.095 0.000 0.992 456 F HN -0.109 nan 8.300 nan 0.000 0.524 457 S N 1.138 116.853 115.700 0.026 0.000 3.682 457 S HA -0.191 4.281 4.470 0.004 0.000 0.354 457 S C -0.170 174.460 174.600 0.050 0.000 1.034 457 S CA 0.253 58.480 58.200 0.046 0.000 1.084 457 S CB -2.025 61.241 63.200 0.110 0.000 0.903 457 S HN 0.303 nan 8.310 nan 0.000 0.470 458 L N 0.154 121.390 121.223 0.022 0.000 2.334 458 L HA 0.522 4.864 4.340 0.004 0.000 0.273 458 L C 0.465 177.282 176.870 -0.088 0.000 1.013 458 L CA -0.907 53.914 54.840 -0.032 0.000 0.816 458 L CB 1.201 43.228 42.059 -0.053 0.000 1.278 458 L HN 0.066 nan 8.230 nan 0.000 0.431 459 K N 2.551 122.877 120.400 -0.123 0.000 2.401 459 K HA 0.239 4.561 4.320 0.004 0.000 0.278 459 K C -2.330 174.110 176.600 -0.266 0.000 1.018 459 K CA -1.303 54.895 56.287 -0.149 0.000 0.981 459 K CB 0.817 33.247 32.500 -0.118 0.000 0.933 459 K HN 0.216 nan 8.250 nan 0.000 0.477 460 P HA 0.002 nan 4.420 nan 0.000 0.271 460 P C -1.101 176.052 177.300 -0.244 0.000 1.218 460 P CA 0.074 63.036 63.100 -0.231 0.000 0.780 460 P CB 0.258 31.888 31.700 -0.118 0.000 0.901 461 Y N 0.120 120.375 120.300 -0.075 0.000 2.425 461 Y HA 0.128 4.680 4.550 0.004 0.000 0.331 461 Y C 2.062 177.894 175.900 -0.112 0.000 1.157 461 Y CA 0.328 58.370 58.100 -0.096 0.000 1.372 461 Y CB 0.467 38.848 38.460 -0.132 0.000 1.253 461 Y HN 0.390 nan 8.280 nan 0.000 0.536 462 T N -2.396 112.211 114.554 0.088 0.000 3.054 462 T HA 0.245 4.597 4.350 0.004 0.000 0.255 462 T C 0.121 174.819 174.700 -0.004 0.000 1.035 462 T CA 0.295 62.405 62.100 0.017 0.000 0.941 462 T CB -0.121 68.758 68.868 0.019 0.000 1.026 462 T HN 0.539 nan 8.240 nan 0.000 0.533 463 S N -1.126 114.562 115.700 -0.021 0.000 2.615 463 S HA 0.583 5.055 4.470 0.004 0.000 0.269 463 S C -0.249 174.285 174.600 -0.109 0.000 1.161 463 S CA -0.895 57.284 58.200 -0.036 0.000 0.817 463 S CB 0.191 63.412 63.200 0.036 0.000 1.131 463 S HN -0.062 nan 8.310 nan 0.000 0.467 464 F N 1.042 120.975 119.950 -0.029 0.000 2.325 464 F HA 0.162 4.691 4.527 0.004 0.000 0.299 464 F C 2.449 178.187 175.800 -0.102 0.000 1.090 464 F CA 1.194 59.153 58.000 -0.069 0.000 1.392 464 F CB -0.057 38.920 39.000 -0.038 0.000 1.053 464 F HN 0.691 nan 8.300 nan 0.000 0.521 465 E N -0.188 120.068 120.200 0.093 0.000 2.216 465 E HA -0.187 4.165 4.350 0.004 0.000 0.192 465 E C 1.973 178.543 176.600 -0.049 0.000 0.988 465 E CA 0.575 56.986 56.400 0.019 0.000 0.834 465 E CB -0.136 29.581 29.700 0.028 0.000 0.772 465 E HN 0.471 nan 8.360 nan 0.000 0.479 466 E N 0.803 120.961 120.200 -0.069 0.000 2.110 466 E HA -0.216 4.136 4.350 0.004 0.000 0.193 466 E C 2.074 178.475 176.600 -0.331 0.000 0.988 466 E CA 0.651 56.989 56.400 -0.103 0.000 0.804 466 E CB 0.093 29.798 29.700 0.007 0.000 0.745 466 E HN 0.104 nan 8.360 nan 0.000 0.458 467 L N 0.762 121.669 121.223 -0.527 0.000 1.988 467 L HA -0.138 4.204 4.340 0.004 0.000 0.207 467 L C 2.517 179.166 176.870 -0.369 0.000 1.071 467 L CA 2.766 57.143 54.840 -0.771 0.000 0.744 467 L CB -1.175 40.520 42.059 -0.607 0.000 0.893 467 L HN 0.259 nan 8.230 nan 0.000 0.433 468 T N -3.607 110.828 114.554 -0.197 0.000 2.985 468 T HA 0.198 4.550 4.350 0.004 0.000 0.266 468 T C 1.641 176.284 174.700 -0.094 0.000 1.076 468 T CA 0.706 62.736 62.100 -0.116 0.000 1.135 468 T CB -0.607 68.224 68.868 -0.061 0.000 0.890 468 T HN 0.768 nan 8.240 nan 0.000 0.480 469 G N 1.704 110.450 108.800 -0.090 0.000 2.184 469 G HA2 -0.205 3.758 3.960 0.004 0.000 0.264 469 G HA3 -0.205 3.758 3.960 0.004 0.000 0.264 469 G C -0.109 174.767 174.900 -0.039 0.000 0.975 469 G CA 0.655 45.721 45.100 -0.058 0.000 0.642 469 G HN 1.035 nan 8.290 nan 0.000 0.536 470 E N -1.959 118.219 120.200 -0.037 0.000 2.459 470 E HA 0.794 5.146 4.350 0.004 0.000 0.275 470 E C 0.643 177.232 176.600 -0.019 0.000 0.987 470 E CA -0.906 55.477 56.400 -0.027 0.000 0.828 470 E CB 0.332 30.014 29.700 -0.031 0.000 1.428 470 E HN -0.008 nan 8.360 nan 0.000 0.457 471 K N -0.292 120.098 120.400 -0.017 0.000 2.313 471 K HA 0.087 4.409 4.320 0.004 0.000 0.197 471 K C 1.552 178.142 176.600 -0.018 0.000 1.061 471 K CA 0.602 56.882 56.287 -0.012 0.000 0.980 471 K CB 0.324 32.818 32.500 -0.010 0.000 0.888 471 K HN 0.637 nan 8.250 nan 0.000 0.502 472 E N 1.391 121.578 120.200 -0.022 0.000 2.028 472 E HA -0.101 4.251 4.350 0.004 0.000 0.190 472 E C 1.999 178.580 176.600 -0.032 0.000 0.984 472 E CA 1.065 57.450 56.400 -0.026 0.000 0.800 472 E CB 0.141 29.826 29.700 -0.025 0.000 0.758 472 E HN 0.133 nan 8.360 nan 0.000 0.448 473 M N 0.170 119.751 119.600 -0.031 0.000 2.156 473 M HA -0.039 4.444 4.480 0.004 0.000 0.264 473 M C 2.468 178.745 176.300 -0.039 0.000 1.067 473 M CA 1.276 56.556 55.300 -0.033 0.000 1.131 473 M CB -0.105 32.478 32.600 -0.029 0.000 1.368 473 M HN 0.179 nan 8.290 nan 0.000 0.416 474 A N 0.658 123.465 122.820 -0.022 0.000 2.019 474 A HA -0.015 4.307 4.320 0.004 0.000 0.219 474 A C 2.363 179.906 177.584 -0.069 0.000 1.164 474 A CA 1.810 53.847 52.037 0.001 0.000 0.644 474 A CB -0.761 18.266 19.000 0.046 0.000 0.805 474 A HN 0.485 nan 8.150 nan 0.000 0.449 475 A N -0.141 122.642 122.820 -0.062 0.000 1.832 475 A HA -0.147 4.175 4.320 0.004 0.000 0.214 475 A C 1.890 179.398 177.584 -0.126 0.000 1.200 475 A CA 1.474 53.463 52.037 -0.081 0.000 0.610 475 A CB -0.650 18.320 19.000 -0.049 0.000 0.842 475 A HN 0.463 nan 8.150 nan 0.000 0.444 476 E N -0.122 120.021 120.200 -0.096 0.000 2.164 476 E HA -0.256 4.096 4.350 0.004 0.000 0.206 476 E C 2.019 178.535 176.600 -0.140 0.000 1.032 476 E CA 1.593 57.938 56.400 -0.093 0.000 0.832 476 E CB -0.485 29.180 29.700 -0.058 0.000 0.742 476 E HN 0.657 nan 8.360 nan 0.000 0.460 477 L N 0.377 121.476 121.223 -0.206 0.000 2.072 477 L HA -0.153 4.189 4.340 0.004 0.000 0.205 477 L C 2.688 179.142 176.870 -0.693 0.000 1.079 477 L CA 1.202 55.852 54.840 -0.318 0.000 0.752 477 L CB -0.317 41.561 42.059 -0.301 0.000 0.906 477 L HN 0.058 nan 8.230 nan 0.000 0.436 478 K N 0.667 120.536 120.400 -0.885 0.000 2.097 478 K HA -0.166 4.156 4.320 0.004 0.000 0.206 478 K C 2.065 178.496 176.600 -0.281 0.000 1.049 478 K CA 1.304 57.156 56.287 -0.724 0.000 0.933 478 K CB -0.108 32.178 32.500 -0.356 0.000 0.717 478 K HN 0.230 nan 8.250 nan 0.000 0.442 479 A N 0.785 123.480 122.820 -0.209 0.000 1.972 479 A HA -0.090 4.232 4.320 0.004 0.000 0.219 479 A C 1.993 179.507 177.584 -0.118 0.000 1.169 479 A CA 1.364 53.327 52.037 -0.123 0.000 0.635 479 A CB -0.386 18.554 19.000 -0.100 0.000 0.810 479 A HN 0.359 nan 8.150 nan 0.000 0.446 480 L N -3.607 117.528 121.223 -0.147 0.000 2.357 480 L HA 0.080 4.422 4.340 0.004 0.000 0.211 480 L C 2.066 178.778 176.870 -0.262 0.000 1.075 480 L CA 0.718 55.435 54.840 -0.205 0.000 0.830 480 L CB -0.048 41.866 42.059 -0.241 0.000 0.996 480 L HN 0.447 nan 8.230 nan 0.000 0.467 481 Y N -2.161 118.096 120.300 -0.072 0.000 2.498 481 Y HA 0.124 4.676 4.550 0.003 0.000 0.259 481 Y C 2.043 178.025 175.900 0.137 0.000 1.086 481 Y CA 0.534 58.680 58.100 0.076 0.000 1.287 481 Y CB 0.880 39.488 38.460 0.246 0.000 1.146 481 Y HN 0.018 nan 8.280 nan 0.000 0.523 482 S N -0.477 115.351 115.700 0.213 0.000 2.557 482 S HA -0.299 4.173 4.470 0.004 0.000 0.240 482 S C 0.033 174.840 174.600 0.346 0.000 1.210 482 S CA 1.951 60.275 58.200 0.207 0.000 2.526 482 S CB -1.429 61.847 63.200 0.125 0.000 1.373 482 S HN 0.537 nan 8.310 nan 0.000 0.497 483 D N 1.089 121.675 120.400 0.310 0.000 2.329 483 D HA 0.462 5.104 4.640 0.004 0.000 0.232 483 D C 0.864 177.258 176.300 0.157 0.000 1.088 483 D CA -0.167 53.959 54.000 0.209 0.000 0.835 483 D CB 0.995 41.870 40.800 0.124 0.000 1.078 483 D HN 0.218 nan 8.370 nan 0.000 0.495 484 I N 3.466 123.983 120.570 -0.089 0.000 2.236 484 I HA -0.275 3.897 4.170 0.004 0.000 0.249 484 I C 1.152 177.120 176.117 -0.249 0.000 1.102 484 I CA 1.647 62.609 61.300 -0.563 0.000 1.365 484 I CB -0.094 37.554 38.000 -0.588 0.000 1.051 484 I HN 0.419 nan 8.210 nan 0.000 0.420 485 D N -0.166 120.177 120.400 -0.094 0.000 2.403 485 D HA -0.052 4.590 4.640 0.004 0.000 0.227 485 D C 1.671 177.976 176.300 0.007 0.000 0.995 485 D CA 0.839 54.816 54.000 -0.039 0.000 0.928 485 D CB 0.043 40.833 40.800 -0.017 0.000 0.887 485 D HN 0.352 nan 8.370 nan 0.000 0.529 486 V N 0.286 120.227 119.914 0.045 0.000 3.427 486 V HA 0.135 4.258 4.120 0.004 0.000 0.305 486 V C 0.537 176.683 176.094 0.087 0.000 1.412 486 V CA -0.346 62.028 62.300 0.123 0.000 1.086 486 V CB -0.109 31.842 31.823 0.214 0.000 0.964 486 V HN 0.032 nan 8.190 nan 0.000 0.439 487 M N 1.637 121.175 119.600 -0.103 0.000 2.228 487 M HA 0.262 4.744 4.480 0.004 0.000 0.351 487 M C 0.250 176.447 176.300 -0.171 0.000 1.233 487 M CA 0.421 55.501 55.300 -0.367 0.000 1.129 487 M CB 0.072 32.479 32.600 -0.321 0.000 1.604 487 M HN 0.277 nan 8.290 nan 0.000 0.457 488 E N 3.020 123.107 120.200 -0.188 0.000 2.349 488 E HA 0.047 4.399 4.350 0.004 0.000 0.265 488 E C 0.556 177.164 176.600 0.015 0.000 1.064 488 E CA -0.484 55.926 56.400 0.018 0.000 0.886 488 E CB 1.030 30.794 29.700 0.107 0.000 1.036 488 E HN 0.759 nan 8.360 nan 0.000 0.413 489 L N 3.429 124.695 121.223 0.072 0.000 1.994 489 L HA -0.234 4.108 4.340 0.004 0.000 0.208 489 L C 2.028 178.923 176.870 0.042 0.000 1.071 489 L CA 1.925 56.786 54.840 0.035 0.000 0.745 489 L CB -0.773 41.279 42.059 -0.012 0.000 0.892 489 L HN 0.681 nan 8.230 nan 0.000 0.431 490 Y N 1.370 121.640 120.300 -0.050 0.000 2.114 490 Y HA -0.104 4.448 4.550 0.003 0.000 0.284 490 Y C -0.560 175.328 175.900 -0.021 0.000 1.143 490 Y CA 1.893 59.961 58.100 -0.053 0.000 1.135 490 Y CB -1.828 36.569 38.460 -0.105 0.000 0.980 490 Y HN 0.267 nan 8.280 nan 0.000 0.499 491 P HA -0.217 nan 4.420 nan 0.000 0.215 491 P C 1.476 178.670 177.300 -0.177 0.000 1.153 491 P CA 2.419 65.424 63.100 -0.159 0.000 0.853 491 P CB -0.392 31.314 31.700 0.010 0.000 0.788 492 A N 0.409 123.159 122.820 -0.118 0.000 1.903 492 A HA -0.214 4.109 4.320 0.004 0.000 0.219 492 A C 2.475 179.991 177.584 -0.113 0.000 1.191 492 A CA 2.022 53.999 52.037 -0.100 0.000 0.638 492 A CB -1.763 17.200 19.000 -0.061 0.000 0.823 492 A HN 0.140 nan 8.150 nan 0.000 0.451 493 L N -0.777 120.368 121.223 -0.132 0.000 2.013 493 L HA -0.204 4.138 4.340 0.004 0.000 0.212 493 L C 2.381 179.166 176.870 -0.140 0.000 1.073 493 L CA 1.288 56.056 54.840 -0.121 0.000 0.753 493 L CB -0.478 41.522 42.059 -0.100 0.000 0.890 493 L HN 0.390 nan 8.230 nan 0.000 0.432 494 L N -1.393 119.696 121.223 -0.223 0.000 2.478 494 L HA -0.068 4.274 4.340 0.004 0.000 0.223 494 L C 1.848 178.644 176.870 -0.124 0.000 1.140 494 L CA 0.233 54.967 54.840 -0.177 0.000 0.842 494 L CB 0.018 41.928 42.059 -0.248 0.000 0.953 494 L HN 0.107 nan 8.230 nan 0.000 0.452 495 V N -0.961 118.882 119.914 -0.118 0.000 3.605 495 V HA 0.055 4.178 4.120 0.004 0.000 0.284 495 V C 1.039 177.078 176.094 -0.093 0.000 1.386 495 V CA -0.039 62.206 62.300 -0.092 0.000 1.053 495 V CB 0.540 32.317 31.823 -0.077 0.000 0.857 495 V HN 0.301 nan 8.190 nan 0.000 0.436 496 E N 1.808 121.952 120.200 -0.095 0.000 2.398 496 E HA 0.025 4.378 4.350 0.004 0.000 0.263 496 E C 0.378 176.926 176.600 -0.086 0.000 1.046 496 E CA -0.303 56.038 56.400 -0.099 0.000 0.908 496 E CB 0.483 30.145 29.700 -0.064 0.000 0.963 496 E HN 0.259 nan 8.360 nan 0.000 0.431 497 K N 5.354 125.694 120.400 -0.099 0.000 2.430 497 K HA 0.075 4.397 4.320 0.004 0.000 0.280 497 K C -2.276 174.291 176.600 -0.055 0.000 1.063 497 K CA -1.224 55.018 56.287 -0.075 0.000 1.071 497 K CB 0.291 32.746 32.500 -0.075 0.000 0.899 497 K HN 0.246 nan 8.250 nan 0.000 0.473 498 P HA 0.087 nan 4.420 nan 0.000 0.269 498 P C -0.589 176.677 177.300 -0.057 0.000 1.215 498 P CA -0.312 62.750 63.100 -0.063 0.000 0.780 498 P CB 0.545 32.194 31.700 -0.085 0.000 0.898 499 R N 2.592 123.045 120.500 -0.078 0.000 2.905 499 R HA 0.139 4.481 4.340 0.004 0.000 0.273 499 R C -1.890 174.395 176.300 -0.024 0.000 1.033 499 R CA -1.012 55.035 56.100 -0.088 0.000 1.182 499 R CB -1.479 28.673 30.300 -0.247 0.000 1.097 499 R HN 0.390 nan 8.270 nan 0.000 0.504 500 P HA -0.104 nan 4.420 nan 0.000 0.255 500 P C -0.897 176.411 177.300 0.013 0.000 1.173 500 P CA 0.849 63.981 63.100 0.052 0.000 0.780 500 P CB 0.154 31.931 31.700 0.128 0.000 0.758 501 D N 0.225 120.609 120.400 -0.027 0.000 2.882 501 D HA -0.212 4.430 4.640 0.004 0.000 0.229 501 D C 0.472 176.711 176.300 -0.103 0.000 1.167 501 D CA 1.436 55.398 54.000 -0.064 0.000 0.759 501 D CB -0.959 39.805 40.800 -0.059 0.000 1.088 501 D HN 0.452 nan 8.370 nan 0.000 0.425 502 A N -0.119 122.637 122.820 -0.105 0.000 2.246 502 A HA 0.642 4.964 4.320 0.004 0.000 0.291 502 A C 1.471 178.905 177.584 -0.249 0.000 1.103 502 A CA -0.219 51.723 52.037 -0.159 0.000 0.844 502 A CB 0.749 19.682 19.000 -0.112 0.000 1.136 502 A HN 0.216 nan 8.150 nan 0.000 0.500 503 I N -1.807 118.519 120.570 -0.406 0.000 3.265 503 I HA 0.240 4.412 4.170 0.004 0.000 0.282 503 I C -0.624 175.179 176.117 -0.524 0.000 1.207 503 I CA 0.241 61.200 61.300 -0.569 0.000 1.449 503 I CB 0.014 37.489 38.000 -0.875 0.000 1.121 503 I HN 0.458 nan 8.210 nan 0.000 0.442 504 F N 0.114 119.913 119.950 -0.251 0.000 2.594 504 F HA 0.659 5.188 4.527 0.003 0.000 0.335 504 F C 0.872 176.571 175.800 -0.169 0.000 1.058 504 F CA -1.143 56.717 58.000 -0.234 0.000 0.981 504 F CB 0.510 39.365 39.000 -0.242 0.000 1.289 504 F HN -0.220 nan 8.300 nan 0.000 0.490 505 G N -0.580 108.273 108.800 0.089 0.000 2.613 505 G HA2 0.271 4.233 3.960 0.004 0.000 0.303 505 G HA3 0.271 4.233 3.960 0.004 0.000 0.303 505 G C 0.510 175.410 174.900 0.001 0.000 1.312 505 G CA -0.355 44.751 45.100 0.011 0.000 1.036 505 G HN 0.688 nan 8.290 nan 0.000 0.513 506 E N -1.103 119.098 120.200 0.003 0.000 2.077 506 E HA -0.152 4.200 4.350 0.004 0.000 0.193 506 E C 2.279 178.872 176.600 -0.012 0.000 0.989 506 E CA 1.744 58.144 56.400 -0.000 0.000 0.800 506 E CB -0.108 29.607 29.700 0.026 0.000 0.746 506 E HN 0.453 nan 8.360 nan 0.000 0.452 507 T N 0.996 115.546 114.554 -0.006 0.000 2.777 507 T HA -0.180 4.173 4.350 0.004 0.000 0.266 507 T C 1.750 176.387 174.700 -0.107 0.000 1.040 507 T CA 1.478 63.548 62.100 -0.049 0.000 1.141 507 T CB -0.239 68.626 68.868 -0.006 0.000 0.868 507 T HN 0.164 nan 8.240 nan 0.000 0.444 508 M N 1.138 120.670 119.600 -0.113 0.000 2.108 508 M HA -0.081 4.401 4.480 0.004 0.000 0.261 508 M C 1.965 178.158 176.300 -0.179 0.000 1.066 508 M CA 1.539 56.720 55.300 -0.199 0.000 1.107 508 M CB -0.378 31.971 32.600 -0.418 0.000 1.356 508 M HN 0.077 nan 8.290 nan 0.000 0.406 509 V N -0.521 119.324 119.914 -0.116 0.000 2.500 509 V HA -0.091 4.031 4.120 0.004 0.000 0.243 509 V C 2.284 178.365 176.094 -0.022 0.000 1.039 509 V CA 1.277 63.558 62.300 -0.031 0.000 1.053 509 V CB -0.799 31.056 31.823 0.053 0.000 0.695 509 V HN 0.360 nan 8.190 nan 0.000 0.463 510 E N 0.603 120.775 120.200 -0.048 0.000 2.153 510 E HA -0.125 4.227 4.350 0.004 0.000 0.194 510 E C 2.176 178.641 176.600 -0.225 0.000 0.988 510 E CA 1.100 57.466 56.400 -0.057 0.000 0.811 510 E CB -0.158 29.531 29.700 -0.019 0.000 0.746 510 E HN 0.494 nan 8.360 nan 0.000 0.466 511 L N -0.412 120.569 121.223 -0.405 0.000 2.209 511 L HA 0.035 4.377 4.340 0.004 0.000 0.207 511 L C 2.386 179.094 176.870 -0.271 0.000 1.094 511 L CA 1.001 55.431 54.840 -0.684 0.000 0.790 511 L CB -0.763 40.940 42.059 -0.593 0.000 0.932 511 L HN 0.133 nan 8.230 nan 0.000 0.447 512 G N 0.220 108.999 108.800 -0.035 0.000 2.454 512 G HA2 -0.186 3.776 3.960 0.004 0.000 0.214 512 G HA3 -0.186 3.776 3.960 0.004 0.000 0.214 512 G C 1.820 176.773 174.900 0.089 0.000 1.217 512 G CA 0.862 46.078 45.100 0.192 0.000 0.799 512 G HN 0.384 nan 8.290 nan 0.000 0.538 513 A N 1.996 124.857 122.820 0.069 0.000 1.894 513 A HA -0.130 4.192 4.320 0.004 0.000 0.220 513 A C 0.854 178.440 177.584 0.003 0.000 1.237 513 A CA 2.734 54.818 52.037 0.077 0.000 0.660 513 A CB -1.585 17.457 19.000 0.071 0.000 0.835 513 A HN 0.418 nan 8.150 nan 0.000 0.461 514 P HA -0.102 nan 4.420 nan 0.000 0.217 514 P C 1.267 178.451 177.300 -0.193 0.000 1.150 514 P CA 1.122 64.129 63.100 -0.155 0.000 0.832 514 P CB -0.233 31.324 31.700 -0.239 0.000 0.787 515 F N -0.515 119.257 119.950 -0.296 0.000 2.146 515 F HA -0.151 4.378 4.527 0.004 0.000 0.298 515 F C 2.751 178.203 175.800 -0.580 0.000 1.096 515 F CA 1.083 58.691 58.000 -0.652 0.000 1.275 515 F CB -0.757 37.392 39.000 -1.418 0.000 1.008 515 F HN -0.040 nan 8.300 nan 0.000 0.480 516 S N 0.829 116.429 115.700 -0.166 0.000 2.343 516 S HA -0.167 4.305 4.470 0.004 0.000 0.219 516 S C 2.074 176.769 174.600 0.159 0.000 1.033 516 S CA 1.131 59.475 58.200 0.241 0.000 1.014 516 S CB -0.576 62.890 63.200 0.443 0.000 0.915 516 S HN 0.292 nan 8.310 nan 0.000 0.435 517 L N 0.876 122.174 121.223 0.125 0.000 2.129 517 L HA -0.137 4.205 4.340 0.004 0.000 0.212 517 L C 2.734 179.705 176.870 0.169 0.000 1.087 517 L CA 1.260 56.183 54.840 0.138 0.000 0.757 517 L CB -0.409 41.723 42.059 0.122 0.000 0.896 517 L HN 0.284 nan 8.230 nan 0.000 0.434 518 K N -0.162 120.315 120.400 0.127 0.000 2.167 518 K HA -0.014 4.308 4.320 0.004 0.000 0.203 518 K C 2.049 178.697 176.600 0.081 0.000 1.052 518 K CA 1.059 57.418 56.287 0.120 0.000 0.956 518 K CB -0.298 32.224 32.500 0.036 0.000 0.735 518 K HN 0.351 nan 8.250 nan 0.000 0.451 519 G N 1.355 110.176 108.800 0.034 0.000 2.418 519 G HA2 -0.201 3.761 3.960 0.004 0.000 0.217 519 G HA3 -0.201 3.761 3.960 0.004 0.000 0.217 519 G C 1.425 176.335 174.900 0.016 0.000 1.158 519 G CA 0.459 45.524 45.100 -0.058 0.000 0.771 519 G HN 0.075 nan 8.290 nan 0.000 0.545 520 L N 0.052 121.328 121.223 0.089 0.000 2.071 520 L HA 0.242 4.585 4.340 0.004 0.000 0.201 520 L C 2.799 179.762 176.870 0.155 0.000 1.076 520 L CA 1.123 56.022 54.840 0.099 0.000 0.755 520 L CB -0.862 41.251 42.059 0.090 0.000 0.915 520 L HN 0.144 nan 8.230 nan 0.000 0.445 521 M N -0.969 118.759 119.600 0.213 0.000 2.541 521 M HA 0.140 4.623 4.480 0.004 0.000 0.252 521 M C 1.793 178.387 176.300 0.489 0.000 1.125 521 M CA 0.685 56.152 55.300 0.278 0.000 1.091 521 M CB -1.247 31.423 32.600 0.117 0.000 1.420 521 M HN 0.293 nan 8.290 nan 0.000 0.486 522 G N 0.555 109.610 108.800 0.425 0.000 2.985 522 G HA2 -0.080 3.882 3.960 0.004 0.000 0.209 522 G HA3 -0.080 3.882 3.960 0.004 0.000 0.209 522 G C 0.672 175.740 174.900 0.281 0.000 1.165 522 G CA -0.222 45.103 45.100 0.376 0.000 0.776 522 G HN 0.373 nan 8.290 nan 0.000 0.541 523 N N 1.025 119.861 118.700 0.227 0.000 2.508 523 N HA 0.091 4.833 4.740 0.004 0.000 0.264 523 N C -1.198 174.358 175.510 0.076 0.000 1.216 523 N CA -1.373 51.750 53.050 0.121 0.000 0.943 523 N CB 2.144 40.699 38.487 0.114 0.000 1.113 523 N HN -0.110 nan 8.380 nan 0.000 0.447 524 P HA -0.105 nan 4.420 nan 0.000 0.222 524 P C 1.479 178.509 177.300 -0.449 0.000 1.147 524 P CA 1.025 63.919 63.100 -0.344 0.000 0.790 524 P CB -0.092 31.287 31.700 -0.535 0.000 0.780 525 I N -3.258 117.248 120.570 -0.107 0.000 2.830 525 I HA -0.083 4.089 4.170 0.004 0.000 0.263 525 I C 1.455 177.806 176.117 0.389 0.000 1.230 525 I CA 1.072 62.519 61.300 0.246 0.000 1.480 525 I CB -0.988 37.334 38.000 0.536 0.000 1.095 525 I HN -0.169 nan 8.210 nan 0.000 0.455 526 C N 1.628 121.027 119.300 0.165 0.000 2.539 526 C HA 0.119 4.581 4.460 0.004 0.000 0.268 526 C C 1.865 176.837 174.990 -0.030 0.000 1.395 526 C CA 0.330 59.387 59.018 0.065 0.000 1.757 526 C CB -1.687 26.160 27.740 0.179 0.000 1.851 526 C HN 0.713 nan 8.230 nan 0.000 0.545 527 S N 2.043 117.498 115.700 -0.409 0.000 2.593 527 S HA 0.174 4.647 4.470 0.004 0.000 0.269 527 S C -1.586 172.930 174.600 -0.139 0.000 1.334 527 S CA -0.597 57.137 58.200 -0.776 0.000 1.015 527 S CB 0.491 63.220 63.200 -0.785 0.000 0.912 527 S HN 0.102 nan 8.310 nan 0.000 0.541 528 P HA -0.121 nan 4.420 nan 0.000 0.215 528 P C 1.442 178.676 177.300 -0.109 0.000 1.157 528 P CA 1.213 64.022 63.100 -0.485 0.000 0.874 528 P CB 0.008 31.331 31.700 -0.627 0.000 0.790 529 Q N -2.325 117.442 119.800 -0.054 0.000 2.436 529 Q HA -0.063 4.279 4.340 0.004 0.000 0.209 529 Q C 1.665 177.636 176.000 -0.048 0.000 0.965 529 Q CA 1.101 56.879 55.803 -0.042 0.000 0.910 529 Q CB -0.332 28.379 28.738 -0.046 0.000 0.980 529 Q HN 0.486 nan 8.270 nan 0.000 0.491 530 Y N -1.942 118.338 120.300 -0.033 0.000 2.522 530 Y HA 0.016 4.568 4.550 0.004 0.000 0.277 530 Y C 1.118 177.060 175.900 0.071 0.000 1.104 530 Y CA -0.246 57.845 58.100 -0.016 0.000 1.260 530 Y CB 0.437 38.919 38.460 0.037 0.000 1.151 530 Y HN 0.183 nan 8.280 nan 0.000 0.539 531 W N 5.022 126.419 121.300 0.162 0.000 1.438 531 W HA 0.203 4.865 4.660 0.003 0.000 0.455 531 W C -0.666 175.900 176.519 0.079 0.000 0.656 531 W CA 0.095 57.593 57.345 0.255 0.000 2.049 531 W CB -0.510 29.195 29.460 0.407 0.000 1.683 531 W HN 0.049 nan 8.180 nan 0.000 0.228 532 K N 2.093 122.251 120.400 -0.404 0.000 2.551 532 K HA 0.388 4.710 4.320 0.004 0.000 0.269 532 K C -2.613 173.512 176.600 -0.791 0.000 0.949 532 K CA -1.502 54.425 56.287 -0.600 0.000 0.849 532 K CB 1.625 33.961 32.500 -0.272 0.000 1.411 532 K HN -0.275 nan 8.250 nan 0.000 0.432 533 P HA -0.256 nan 4.420 nan 0.000 0.216 533 P C 1.216 178.389 177.300 -0.212 0.000 1.153 533 P CA 1.887 64.676 63.100 -0.518 0.000 0.858 533 P CB 0.018 31.605 31.700 -0.188 0.000 0.789 534 S N -1.522 114.057 115.700 -0.201 0.000 2.400 534 S HA -0.168 4.305 4.470 0.004 0.000 0.232 534 S C 1.824 176.312 174.600 -0.185 0.000 1.025 534 S CA 1.922 60.052 58.200 -0.117 0.000 0.993 534 S CB -2.099 61.036 63.200 -0.108 0.000 0.808 534 S HN 0.159 nan 8.310 nan 0.000 0.478 535 T N 1.483 115.786 114.554 -0.418 0.000 2.803 535 T HA 0.001 4.353 4.350 0.004 0.000 0.269 535 T C 0.584 174.923 174.700 -0.602 0.000 1.052 535 T CA 1.206 62.917 62.100 -0.648 0.000 1.136 535 T CB -0.489 67.740 68.868 -1.064 0.000 0.864 535 T HN 0.645 nan 8.240 nan 0.000 0.467 536 F N 0.047 120.003 119.950 0.011 0.000 2.791 536 F HA 0.528 5.058 4.527 0.004 0.000 0.308 536 F C 1.560 177.457 175.800 0.162 0.000 1.138 536 F CA -0.523 57.543 58.000 0.111 0.000 1.294 536 F CB 0.289 39.380 39.000 0.152 0.000 0.975 536 F HN 0.187 nan 8.300 nan 0.000 0.512 537 G N 0.013 108.987 108.800 0.290 0.000 2.176 537 G HA2 0.120 4.082 3.960 0.004 0.000 0.253 537 G HA3 0.120 4.082 3.960 0.004 0.000 0.253 537 G C 0.564 175.619 174.900 0.259 0.000 0.979 537 G CA -0.117 45.169 45.100 0.310 0.000 0.641 537 G HN 1.266 nan 8.290 nan 0.000 0.530 538 G N -1.314 107.604 108.800 0.196 0.000 2.373 538 G HA2 0.263 4.225 3.960 0.004 0.000 0.634 538 G HA3 0.263 4.225 3.960 0.004 0.000 0.634 538 G C 0.275 175.275 174.900 0.166 0.000 1.267 538 G CA 0.544 45.731 45.100 0.144 0.000 1.008 538 G HN 0.459 nan 8.290 nan 0.000 0.497 539 E N -0.561 119.716 120.200 0.129 0.000 2.204 539 E HA -0.060 4.292 4.350 0.004 0.000 0.194 539 E C 2.822 179.506 176.600 0.139 0.000 0.989 539 E CA 1.420 57.916 56.400 0.159 0.000 0.824 539 E CB -0.236 29.526 29.700 0.103 0.000 0.756 539 E HN 0.416 nan 8.360 nan 0.000 0.477 540 V N 0.861 120.832 119.914 0.096 0.000 2.223 540 V HA -0.216 3.906 4.120 0.004 0.000 0.244 540 V C 2.471 178.627 176.094 0.103 0.000 1.045 540 V CA 2.174 64.515 62.300 0.068 0.000 1.000 540 V CB -1.251 30.590 31.823 0.029 0.000 0.635 540 V HN 0.329 nan 8.190 nan 0.000 0.445 541 G N -0.988 107.902 108.800 0.150 0.000 2.440 541 G HA2 -0.322 3.640 3.960 0.004 0.000 0.218 541 G HA3 -0.322 3.640 3.960 0.004 0.000 0.218 541 G C 1.554 176.579 174.900 0.207 0.000 1.154 541 G CA 1.019 46.233 45.100 0.189 0.000 0.767 541 G HN 0.427 nan 8.290 nan 0.000 0.552 542 F N 1.502 121.481 119.950 0.048 0.000 2.269 542 F HA 0.073 4.602 4.527 0.004 0.000 0.301 542 F C 2.400 178.146 175.800 -0.090 0.000 1.082 542 F CA 1.299 59.255 58.000 -0.074 0.000 1.360 542 F CB -0.132 38.860 39.000 -0.014 0.000 1.041 542 F HN 0.147 nan 8.300 nan 0.000 0.512 543 K N 0.512 120.897 120.400 -0.026 0.000 2.062 543 K HA -0.120 4.202 4.320 0.004 0.000 0.205 543 K C 2.194 178.752 176.600 -0.070 0.000 1.051 543 K CA 1.525 57.752 56.287 -0.101 0.000 0.941 543 K CB -0.232 32.252 32.500 -0.026 0.000 0.719 543 K HN 0.285 nan 8.250 nan 0.000 0.440 544 I N 1.194 121.757 120.570 -0.012 0.000 2.236 544 I HA -0.344 3.828 4.170 0.004 0.000 0.249 544 I C 2.223 178.350 176.117 0.016 0.000 1.102 544 I CA 1.403 62.712 61.300 0.015 0.000 1.365 544 I CB -0.407 37.623 38.000 0.050 0.000 1.051 544 I HN 0.229 nan 8.210 nan 0.000 0.420 545 I N 0.587 121.144 120.570 -0.022 0.000 2.162 545 I HA -0.241 3.931 4.170 0.004 0.000 0.238 545 I C 2.073 178.214 176.117 0.040 0.000 1.076 545 I CA 1.269 62.582 61.300 0.022 0.000 1.353 545 I CB -0.493 37.483 38.000 -0.040 0.000 1.063 545 I HN 0.242 nan 8.210 nan 0.000 0.408 546 N N 0.545 119.186 118.700 -0.099 0.000 2.573 546 N HA -0.093 4.649 4.740 0.004 0.000 0.187 546 N C 0.992 176.489 175.510 -0.022 0.000 1.107 546 N CA 1.510 54.511 53.050 -0.081 0.000 0.918 546 N CB -0.094 38.211 38.487 -0.303 0.000 0.966 546 N HN 0.464 nan 8.380 nan 0.000 0.448 547 T N -2.746 111.801 114.554 -0.012 0.000 3.331 547 T HA 0.538 4.891 4.350 0.004 0.000 0.282 547 T C 0.132 174.846 174.700 0.024 0.000 1.010 547 T CA -0.739 61.364 62.100 0.005 0.000 0.928 547 T CB 0.269 69.132 68.868 -0.010 0.000 1.154 547 T HN 0.057 nan 8.240 nan 0.000 0.516 548 A N 1.694 124.546 122.820 0.054 0.000 2.363 548 A HA 0.775 5.097 4.320 0.004 0.000 0.270 548 A C 0.486 178.098 177.584 0.047 0.000 1.121 548 A CA -0.441 51.634 52.037 0.063 0.000 0.800 548 A CB 0.437 19.504 19.000 0.112 0.000 1.052 548 A HN 1.096 nan 8.150 nan 0.000 0.493 549 S N 1.517 117.226 115.700 0.015 0.000 2.570 549 S HA 0.423 4.895 4.470 0.004 0.000 0.270 549 S C 0.412 174.970 174.600 -0.070 0.000 1.149 549 S CA -0.356 57.832 58.200 -0.020 0.000 0.837 549 S CB 0.651 63.830 63.200 -0.034 0.000 1.124 549 S HN 1.045 nan 8.310 nan 0.000 0.465 550 I N 1.434 121.916 120.570 -0.147 0.000 2.315 550 I HA -0.106 4.066 4.170 0.004 0.000 0.251 550 I C 2.367 178.347 176.117 -0.229 0.000 1.125 550 I CA 2.038 63.192 61.300 -0.243 0.000 1.392 550 I CB -0.676 36.946 38.000 -0.630 0.000 1.065 550 I HN 0.941 nan 8.210 nan 0.000 0.424 551 Q N 0.298 119.966 119.800 -0.220 0.000 2.123 551 Q HA -0.133 4.210 4.340 0.004 0.000 0.199 551 Q C 2.394 178.319 176.000 -0.124 0.000 0.966 551 Q CA 2.112 57.800 55.803 -0.193 0.000 0.845 551 Q CB -0.449 28.191 28.738 -0.164 0.000 0.907 551 Q HN 0.680 nan 8.270 nan 0.000 0.439 552 S N -0.361 115.284 115.700 -0.093 0.000 2.383 552 S HA -0.134 4.338 4.470 0.004 0.000 0.227 552 S C 1.858 176.399 174.600 -0.098 0.000 1.026 552 S CA 1.022 59.178 58.200 -0.072 0.000 0.981 552 S CB -0.635 62.539 63.200 -0.044 0.000 0.818 552 S HN 0.400 nan 8.310 nan 0.000 0.472 553 L N 0.951 122.098 121.223 -0.127 0.000 2.046 553 L HA 0.095 4.437 4.340 0.004 0.000 0.208 553 L C 2.077 178.828 176.870 -0.198 0.000 1.077 553 L CA 1.522 56.244 54.840 -0.197 0.000 0.747 553 L CB -0.699 41.196 42.059 -0.273 0.000 0.896 553 L HN 0.252 nan 8.230 nan 0.000 0.432 554 I N -1.359 119.111 120.570 -0.167 0.000 2.353 554 I HA -0.236 3.936 4.170 0.004 0.000 0.248 554 I C 2.707 178.749 176.117 -0.126 0.000 1.119 554 I CA 1.219 62.425 61.300 -0.157 0.000 1.417 554 I CB -0.902 37.007 38.000 -0.152 0.000 1.078 554 I HN 0.466 nan 8.210 nan 0.000 0.421 555 c N 1.091 119.629 118.600 -0.104 0.000 2.446 555 c HA -0.122 4.450 4.570 0.004 0.000 0.277 555 c C 2.686 176.730 174.090 -0.077 0.000 1.275 555 c CA 0.992 57.277 56.329 -0.074 0.000 1.727 555 c CB -1.238 41.242 42.510 -0.051 0.000 2.010 555 c HN 0.514 nan 8.230 nan 0.000 0.486 556 N N 1.329 119.978 118.700 -0.085 0.000 2.396 556 N HA -0.030 4.712 4.740 0.004 0.000 0.180 556 N C 1.032 176.482 175.510 -0.099 0.000 1.028 556 N CA 1.043 54.044 53.050 -0.081 0.000 0.893 556 N CB -0.445 37.997 38.487 -0.075 0.000 0.967 556 N HN 0.687 nan 8.380 nan 0.000 0.440 557 N N -0.426 118.200 118.700 -0.124 0.000 2.193 557 N HA 0.090 4.832 4.740 0.004 0.000 0.210 557 N C -0.363 175.053 175.510 -0.157 0.000 1.215 557 N CA 0.113 53.075 53.050 -0.147 0.000 0.901 557 N CB 1.789 40.172 38.487 -0.174 0.000 1.060 557 N HN -0.086 nan 8.380 nan 0.000 0.508 558 V N 1.633 121.465 119.914 -0.138 0.000 2.581 558 V HA 0.267 4.389 4.120 0.004 0.000 0.303 558 V C 0.406 176.442 176.094 -0.096 0.000 1.041 558 V CA -1.053 61.170 62.300 -0.128 0.000 0.907 558 V CB 2.591 34.344 31.823 -0.117 0.000 0.994 558 V HN -0.057 nan 8.190 nan 0.000 0.442 559 K N 2.091 122.438 120.400 -0.090 0.000 2.350 559 K HA 0.458 4.780 4.320 0.004 0.000 0.279 559 K C 1.089 177.663 176.600 -0.043 0.000 1.027 559 K CA 0.970 57.217 56.287 -0.067 0.000 0.969 559 K CB 0.540 33.000 32.500 -0.067 0.000 0.954 559 K HN 1.130 nan 8.250 nan 0.000 0.474 560 G N 2.791 111.571 108.800 -0.034 0.000 2.175 560 G HA2 -0.300 3.662 3.960 0.004 0.000 0.244 560 G HA3 -0.300 3.662 3.960 0.004 0.000 0.244 560 G C 0.320 175.213 174.900 -0.012 0.000 0.982 560 G CA -0.230 44.859 45.100 -0.018 0.000 0.641 560 G HN 0.985 nan 8.290 nan 0.000 0.527 561 c N 0.969 119.556 118.600 -0.022 0.000 3.349 561 c HA -0.080 4.492 4.570 0.004 0.000 0.275 561 c C -0.304 173.792 174.090 0.010 0.000 1.322 561 c CA -0.120 56.200 56.329 -0.015 0.000 2.261 561 c CB -1.669 40.836 42.510 -0.009 0.000 1.446 561 c HN 0.756 nan 8.230 nan 0.000 0.533 562 P HA 0.213 nan 4.420 nan 0.000 0.268 562 P C -0.257 177.074 177.300 0.052 0.000 1.204 562 P CA 0.075 63.195 63.100 0.034 0.000 0.768 562 P CB 0.365 32.068 31.700 0.005 0.000 0.842 563 F N 2.810 122.743 119.950 -0.028 0.000 2.456 563 F HA 0.402 4.931 4.527 0.003 0.000 0.358 563 F C 0.267 176.048 175.800 -0.030 0.000 1.095 563 F CA 0.765 58.746 58.000 -0.032 0.000 1.216 563 F CB 0.785 39.770 39.000 -0.025 0.000 1.125 563 F HN 0.284 nan 8.300 nan 0.000 0.549 564 T N 3.531 117.472 114.554 -1.021 0.000 2.778 564 T HA 0.695 5.047 4.350 0.004 0.000 0.293 564 T C -1.396 172.713 174.700 -0.985 0.000 1.144 564 T CA -0.126 61.476 62.100 -0.829 0.000 1.010 564 T CB 1.409 70.058 68.868 -0.365 0.000 1.325 564 T HN 0.965 nan 8.240 nan 0.000 0.515 565 S N -0.431 114.923 115.700 -0.578 0.000 2.686 565 S HA 0.348 4.820 4.470 0.004 0.000 0.273 565 S C -0.810 173.617 174.600 -0.288 0.000 1.060 565 S CA -0.601 57.319 58.200 -0.467 0.000 0.845 565 S CB -0.184 62.832 63.200 -0.306 0.000 1.086 565 S HN 0.598 nan 8.310 nan 0.000 0.461 566 F N 1.912 121.773 119.950 -0.149 0.000 2.780 566 F HA 0.198 4.727 4.527 0.003 0.000 0.299 566 F C 1.091 176.670 175.800 -0.368 0.000 1.146 566 F CA -0.088 57.768 58.000 -0.240 0.000 1.428 566 F CB 0.108 38.864 39.000 -0.406 0.000 1.115 566 F HN 0.670 nan 8.300 nan 0.000 0.583 567 N N -1.310 117.370 118.700 -0.032 0.000 2.381 567 N HA 0.385 5.128 4.740 0.004 0.000 0.294 567 N C -1.132 174.416 175.510 0.063 0.000 1.216 567 N CA -0.765 52.299 53.050 0.023 0.000 0.803 567 N CB 1.100 39.654 38.487 0.112 0.000 1.372 567 N HN -0.267 nan 8.380 nan 0.000 0.500 568 V N 1.225 121.180 119.914 0.068 0.000 2.583 568 V HA 0.151 4.273 4.120 0.004 0.000 0.287 568 V C 0.381 176.525 176.094 0.082 0.000 1.051 568 V CA -0.393 61.955 62.300 0.080 0.000 1.010 568 V CB 0.891 32.755 31.823 0.069 0.000 0.988 568 V HN 0.607 nan 8.190 nan 0.000 0.478 569 Q N 0.000 119.860 119.800 0.100 0.000 2.315 569 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 569 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 569 Q CB 0.000 28.816 28.738 0.131 0.000 1.108 569 Q HN 0.000 nan 8.270 nan 0.000 0.481