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 2gvy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATPADWRSQS IYFLLTDRFA RTDGSTTATc NTADQKYcGG TWQGIIDKLD DATA SEQUENCE YIQGMGFTAI WITPVTAQLP QTTAYGDAYH GYWQQDIYSL NENYGTADDL DATA SEQUENCE KALSSALHER GMYLMVDVVA NHMGYDGAGS SVDYSVFKPF SSQDYFHPFc DATA SEQUENCE FIQNYEDQTQ VEDcWLGDNT VSLPDLDTTK DVVKNEWYDW VGSLVSNYSI DATA SEQUENCE DGLRIDTVKH VQKDFWPGYN KAAGVYCIGE VLDGDPAYTc PYQNVMDGVL DATA SEQUENCE NYPIYYPLLN AFKSTSGSMD DLYNMINTVK SDcPDSTLLG TFVENHDNPR DATA SEQUENCE FASYTNDIAL AKNVAAFIIL NDGIPIIYAG QEQHYAGGND PANREATWLS DATA SEQUENCE GYPTDSELYK LIASANAIRN YAISKDTGFV TYKNWPIYKD DTTIAMRKGT DATA SEQUENCE DGSQIVTILS NKGASGDSYT LSLSGAGYTA GQQLTEVIGc TTVTVGSDGN DATA SEQUENCE VPVPMAGGLP RVLYPTEKLA GSKIcS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.688 177.584 0.173 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 1 A CB 0.000 18.623 19.000 -0.628 0.000 0.831 2 T N -0.085 114.553 114.554 0.141 0.000 2.849 2 T HA 0.552 4.904 4.350 0.004 0.000 0.284 2 T C -1.754 173.111 174.700 0.275 0.000 1.004 2 T CA -1.086 61.122 62.100 0.181 0.000 1.021 2 T CB 0.672 69.599 68.868 0.098 0.000 1.013 2 T HN 0.234 nan 8.240 nan 0.000 0.527 3 P HA -0.139 nan 4.420 nan 0.000 0.216 3 P C 1.667 179.001 177.300 0.056 0.000 1.154 3 P CA 1.777 64.963 63.100 0.142 0.000 0.865 3 P CB -0.316 31.507 31.700 0.204 0.000 0.789 4 A N -0.310 122.555 122.820 0.076 0.000 1.902 4 A HA -0.223 4.100 4.320 0.004 0.000 0.217 4 A C 2.002 179.617 177.584 0.052 0.000 1.181 4 A CA 2.061 54.129 52.037 0.052 0.000 0.623 4 A CB -1.391 17.635 19.000 0.045 0.000 0.818 4 A HN 0.103 nan 8.150 nan 0.000 0.443 5 D N -1.307 119.134 120.400 0.068 0.000 2.144 5 D HA -0.161 4.481 4.640 0.004 0.000 0.199 5 D C 1.556 177.876 176.300 0.034 0.000 0.984 5 D CA 0.975 55.003 54.000 0.047 0.000 0.834 5 D CB -0.369 40.459 40.800 0.047 0.000 0.955 5 D HN 0.748 nan 8.370 nan 0.000 0.465 6 W N 1.272 122.548 121.300 -0.040 0.000 2.519 6 W HA 0.069 4.731 4.660 0.003 0.000 0.266 6 W C 2.443 178.873 176.519 -0.149 0.000 1.253 6 W CA 0.075 57.342 57.345 -0.131 0.000 1.274 6 W CB 0.035 29.143 29.460 -0.586 0.000 1.114 6 W HN -0.110 nan 8.180 nan 0.000 0.596 7 R N 0.001 120.542 120.500 0.067 0.000 2.127 7 R HA -0.156 4.187 4.340 0.004 0.000 0.238 7 R C 2.051 178.403 176.300 0.087 0.000 1.134 7 R CA 1.774 57.909 56.100 0.059 0.000 0.975 7 R CB -0.687 29.640 30.300 0.046 0.000 0.865 7 R HN 0.177 nan 8.270 nan 0.000 0.447 8 S N -0.094 115.641 115.700 0.057 0.000 2.575 8 S HA 0.075 4.548 4.470 0.004 0.000 0.215 8 S C 0.589 175.196 174.600 0.012 0.000 0.966 8 S CA -0.359 57.865 58.200 0.039 0.000 0.911 8 S CB 0.285 63.478 63.200 -0.012 0.000 0.780 8 S HN 0.034 nan 8.310 nan 0.000 0.514 9 Q N 1.679 121.508 119.800 0.047 0.000 2.318 9 Q HA 0.530 4.872 4.340 0.004 0.000 0.222 9 Q C -0.518 175.585 176.000 0.172 0.000 1.003 9 Q CA -0.032 55.802 55.803 0.051 0.000 0.936 9 Q CB 1.158 29.955 28.738 0.097 0.000 1.204 9 Q HN 0.314 nan 8.270 nan 0.000 0.524 10 S N 0.521 116.346 115.700 0.208 0.000 2.672 10 S HA 0.601 5.073 4.470 0.004 0.000 0.291 10 S C -0.963 173.953 174.600 0.528 0.000 1.145 10 S CA -0.634 57.761 58.200 0.326 0.000 1.013 10 S CB 0.384 63.695 63.200 0.186 0.000 1.017 10 S HN 0.446 nan 8.310 nan 0.000 0.487 11 I N 4.552 125.434 120.570 0.519 0.000 2.412 11 I HA 0.359 4.532 4.170 0.004 0.000 0.296 11 I C -0.976 175.193 176.117 0.086 0.000 0.987 11 I CA -0.889 60.658 61.300 0.412 0.000 1.180 11 I CB 1.411 39.684 38.000 0.457 0.000 1.340 11 I HN 0.667 nan 8.210 nan 0.000 0.455 12 Y N 7.251 127.326 120.300 -0.374 0.000 2.385 12 Y HA 0.348 4.900 4.550 0.004 0.000 0.341 12 Y C -0.706 175.061 175.900 -0.223 0.000 0.965 12 Y CA -0.850 56.845 58.100 -0.675 0.000 1.180 12 Y CB 0.775 38.657 38.460 -0.963 0.000 1.139 12 Y HN 0.415 nan 8.280 nan 0.000 0.502 13 F N 8.782 128.390 119.950 -0.569 0.000 2.420 13 F HA 0.579 5.109 4.527 0.004 0.000 0.352 13 F C -1.585 173.797 175.800 -0.697 0.000 1.108 13 F CA -1.302 56.291 58.000 -0.679 0.000 1.162 13 F CB 0.295 38.715 39.000 -0.968 0.000 1.118 13 F HN 0.418 nan 8.300 nan 0.000 0.510 14 L N 5.041 125.673 121.223 -0.985 0.000 2.376 14 L HA 0.606 4.948 4.340 0.004 0.000 0.258 14 L C -1.832 174.637 176.870 -0.669 0.000 1.013 14 L CA -1.079 53.244 54.840 -0.862 0.000 0.822 14 L CB 1.909 43.622 42.059 -0.577 0.000 1.388 14 L HN 0.450 nan 8.230 nan 0.000 0.413 15 L N 1.961 122.950 121.223 -0.390 0.000 2.265 15 L HA 0.286 4.629 4.340 0.004 0.000 0.288 15 L C 1.060 177.909 176.870 -0.035 0.000 1.058 15 L CA -0.290 54.460 54.840 -0.150 0.000 0.809 15 L CB 1.461 43.535 42.059 0.025 0.000 1.179 15 L HN 0.931 nan 8.230 nan 0.000 0.429 16 T N 0.719 115.203 114.554 -0.117 0.000 2.759 16 T HA -0.222 4.130 4.350 0.004 0.000 0.269 16 T C 1.389 176.060 174.700 -0.049 0.000 1.042 16 T CA 1.859 63.845 62.100 -0.190 0.000 1.140 16 T CB -0.097 68.369 68.868 -0.670 0.000 0.864 16 T HN 0.641 nan 8.240 nan 0.000 0.455 17 D N 0.164 120.604 120.400 0.068 0.000 2.310 17 D HA -0.056 4.587 4.640 0.004 0.000 0.212 17 D C 2.024 178.540 176.300 0.359 0.000 0.965 17 D CA 0.669 54.870 54.000 0.336 0.000 0.879 17 D CB 0.223 41.323 40.800 0.500 0.000 0.921 17 D HN 0.053 nan 8.370 nan 0.000 0.510 18 R N -1.124 119.531 120.500 0.258 0.000 2.476 18 R HA 0.121 4.464 4.340 0.004 0.000 0.276 18 R C 1.032 177.418 176.300 0.143 0.000 0.941 18 R CA -0.156 56.003 56.100 0.098 0.000 1.088 18 R CB -0.450 29.837 30.300 -0.021 0.000 1.216 18 R HN 0.241 nan 8.270 nan 0.000 0.533 19 F N 1.062 121.141 119.950 0.214 0.000 2.164 19 F HA 0.396 4.926 4.527 0.005 0.000 0.287 19 F C 0.099 176.234 175.800 0.558 0.000 1.086 19 F CA 0.406 58.562 58.000 0.261 0.000 1.249 19 F CB 0.331 39.444 39.000 0.187 0.000 1.059 19 F HN -0.110 nan 8.300 nan 0.000 0.490 20 A N 0.707 123.730 122.820 0.338 0.000 2.456 20 A HA 0.590 4.913 4.320 0.004 0.000 0.288 20 A C -0.645 176.942 177.584 0.004 0.000 1.042 20 A CA -0.740 51.359 52.037 0.104 0.000 0.738 20 A CB 0.816 19.771 19.000 -0.075 0.000 1.266 20 A HN 0.248 nan 8.150 nan 0.000 0.407 21 R N 0.849 121.164 120.500 -0.307 0.000 2.560 21 R HA 0.442 4.785 4.340 0.004 0.000 0.270 21 R C 0.991 177.176 176.300 -0.191 0.000 1.074 21 R CA 0.058 55.939 56.100 -0.365 0.000 1.140 21 R CB 0.672 30.564 30.300 -0.681 0.000 1.073 21 R HN 0.752 nan 8.270 nan 0.000 0.527 22 T N 0.860 115.335 114.554 -0.131 0.000 2.759 22 T HA -0.171 4.182 4.350 0.004 0.000 0.269 22 T C 1.085 175.729 174.700 -0.093 0.000 1.042 22 T CA 1.902 63.957 62.100 -0.076 0.000 1.140 22 T CB -0.267 68.573 68.868 -0.047 0.000 0.864 22 T HN 0.737 nan 8.240 nan 0.000 0.455 23 D N 0.635 120.955 120.400 -0.133 0.000 2.363 23 D HA 0.136 4.779 4.640 0.004 0.000 0.226 23 D C 1.525 177.746 176.300 -0.132 0.000 1.020 23 D CA 0.786 54.713 54.000 -0.121 0.000 0.892 23 D CB -0.915 39.811 40.800 -0.124 0.000 0.900 23 D HN 0.434 nan 8.370 nan 0.000 0.531 24 G N -0.117 108.585 108.800 -0.163 0.000 2.166 24 G HA2 -0.322 3.640 3.960 0.004 0.000 0.260 24 G HA3 -0.322 3.640 3.960 0.004 0.000 0.260 24 G C 0.350 175.174 174.900 -0.127 0.000 0.986 24 G CA 0.529 45.550 45.100 -0.132 0.000 0.683 24 G HN 0.678 nan 8.290 nan 0.000 0.527 25 S N 0.019 115.584 115.700 -0.225 0.000 2.549 25 S HA 0.440 4.912 4.470 0.004 0.000 0.286 25 S C 1.610 176.112 174.600 -0.163 0.000 1.314 25 S CA 1.201 59.281 58.200 -0.200 0.000 1.062 25 S CB 0.594 63.638 63.200 -0.260 0.000 0.865 25 S HN 1.209 nan 8.310 nan 0.000 0.498 26 T N 0.278 114.834 114.554 0.003 0.000 3.174 26 T HA 0.221 4.574 4.350 0.004 0.000 0.269 26 T C 0.916 175.723 174.700 0.178 0.000 1.017 26 T CA 0.245 62.424 62.100 0.132 0.000 0.899 26 T CB -0.196 68.719 68.868 0.079 0.000 1.077 26 T HN 0.699 nan 8.240 nan 0.000 0.552 27 T N -2.374 112.260 114.554 0.135 0.000 3.130 27 T HA 0.580 4.933 4.350 0.004 0.000 0.288 27 T C 0.841 175.625 174.700 0.139 0.000 0.936 27 T CA 0.140 62.311 62.100 0.119 0.000 0.897 27 T CB -0.112 68.785 68.868 0.048 0.000 1.178 27 T HN 0.478 nan 8.240 nan 0.000 0.543 28 A N 2.417 125.316 122.820 0.132 0.000 2.520 28 A HA 0.487 4.810 4.320 0.004 0.000 0.245 28 A C 0.680 178.456 177.584 0.320 0.000 1.072 28 A CA 0.024 52.135 52.037 0.123 0.000 0.761 28 A CB -0.411 18.536 19.000 -0.088 0.000 1.004 28 A HN 0.419 nan 8.150 nan 0.000 0.499 29 T N 1.647 116.303 114.554 0.171 0.000 2.928 29 T HA 0.256 4.609 4.350 0.004 0.000 0.305 29 T C -0.019 174.776 174.700 0.159 0.000 1.035 29 T CA 0.463 62.639 62.100 0.126 0.000 1.145 29 T CB 0.170 69.074 68.868 0.060 0.000 0.963 29 T HN 0.858 nan 8.240 nan 0.000 0.545 30 c N 5.738 124.369 118.600 0.052 0.000 2.919 30 c HA 0.376 4.949 4.570 0.004 0.000 0.337 30 c C -0.260 173.768 174.090 -0.104 0.000 1.039 30 c CA -1.183 55.131 56.329 -0.025 0.000 1.373 30 c CB -0.621 41.804 42.510 -0.142 0.000 1.843 30 c HN 0.890 nan 8.230 nan 0.000 0.493 31 N N 2.432 121.087 118.700 -0.075 0.000 2.415 31 N HA 0.133 4.876 4.740 0.004 0.000 0.246 31 N C 1.416 176.861 175.510 -0.108 0.000 1.078 31 N CA 0.561 53.560 53.050 -0.084 0.000 0.942 31 N CB 1.592 40.050 38.487 -0.048 0.000 1.140 31 N HN 0.795 nan 8.380 nan 0.000 0.501 32 T N 0.944 115.421 114.554 -0.128 0.000 2.803 32 T HA -0.147 4.205 4.350 0.004 0.000 0.269 32 T C 1.698 176.350 174.700 -0.080 0.000 1.052 32 T CA 1.158 63.179 62.100 -0.132 0.000 1.136 32 T CB -0.244 68.559 68.868 -0.109 0.000 0.864 32 T HN 0.403 nan 8.240 nan 0.000 0.467 33 A N 2.074 124.863 122.820 -0.051 0.000 2.015 33 A HA -0.076 4.247 4.320 0.004 0.000 0.219 33 A C 2.107 179.695 177.584 0.007 0.000 1.163 33 A CA 1.518 53.547 52.037 -0.013 0.000 0.646 33 A CB -0.646 18.347 19.000 -0.012 0.000 0.806 33 A HN 0.457 nan 8.150 nan 0.000 0.448 34 D N -0.495 119.895 120.400 -0.015 0.000 2.219 34 D HA -0.082 4.560 4.640 0.004 0.000 0.205 34 D C 0.373 176.686 176.300 0.021 0.000 0.970 34 D CA 0.867 54.871 54.000 0.006 0.000 0.851 34 D CB -0.356 40.438 40.800 -0.010 0.000 0.943 34 D HN 0.596 nan 8.370 nan 0.000 0.488 35 Q N -0.603 119.177 119.800 -0.033 0.000 2.453 35 Q HA -0.229 4.113 4.340 0.004 0.000 0.294 35 Q C -0.404 175.579 176.000 -0.029 0.000 1.295 35 Q CA 0.810 56.605 55.803 -0.013 0.000 0.853 35 Q CB -1.342 27.540 28.738 0.239 0.000 1.193 35 Q HN 0.343 nan 8.270 nan 0.000 0.461 36 K N -0.424 119.889 120.400 -0.146 0.000 2.258 36 K HA 0.477 4.799 4.320 0.004 0.000 0.236 36 K C -0.608 175.925 176.600 -0.113 0.000 1.008 36 K CA -0.968 55.288 56.287 -0.051 0.000 0.869 36 K CB 0.767 33.293 32.500 0.043 0.000 1.171 36 K HN -0.035 nan 8.250 nan 0.000 0.447 37 Y N 0.104 120.438 120.300 0.058 0.000 2.620 37 Y HA -0.108 4.444 4.550 0.004 0.000 0.330 37 Y C 0.990 176.921 175.900 0.051 0.000 1.186 37 Y CA 0.068 58.217 58.100 0.081 0.000 1.467 37 Y CB 0.348 38.852 38.460 0.074 0.000 1.262 37 Y HN 0.568 nan 8.280 nan 0.000 0.550 38 c N 1.182 119.930 118.600 0.246 0.000 3.070 38 c HA 0.339 4.911 4.570 0.004 0.000 0.280 38 c C 1.589 175.872 174.090 0.321 0.000 1.264 38 c CA 0.413 56.908 56.329 0.277 0.000 1.690 38 c CB -0.578 42.112 42.510 0.301 0.000 2.049 38 c HN 1.207 nan 8.230 nan 0.000 0.636 39 G N 0.501 109.472 108.800 0.285 0.000 2.148 39 G HA2 -0.044 3.918 3.960 0.004 0.000 0.203 39 G HA3 -0.044 3.918 3.960 0.004 0.000 0.203 39 G C 0.331 175.277 174.900 0.077 0.000 0.993 39 G CA -0.109 45.060 45.100 0.114 0.000 0.661 39 G HN 0.767 nan 8.290 nan 0.000 0.518 40 G N 0.181 109.138 108.800 0.263 0.000 2.491 40 G HA2 0.622 4.584 3.960 0.004 0.000 0.238 40 G HA3 0.622 4.584 3.960 0.004 0.000 0.238 40 G C 0.419 175.391 174.900 0.121 0.000 1.277 40 G CA 1.394 46.631 45.100 0.229 0.000 0.851 40 G HN 1.583 nan 8.290 nan 0.000 0.573 41 T N -1.691 112.893 114.554 0.051 0.000 2.841 41 T HA 0.346 4.698 4.350 0.004 0.000 0.296 41 T C 0.617 175.338 174.700 0.035 0.000 1.166 41 T CA -0.905 61.168 62.100 -0.044 0.000 1.007 41 T CB 1.279 70.136 68.868 -0.018 0.000 1.253 41 T HN 0.489 nan 8.240 nan 0.000 0.511 42 W N 0.385 121.756 121.300 0.118 0.000 2.363 42 W HA -0.039 4.624 4.660 0.005 0.000 0.296 42 W C 2.376 178.945 176.519 0.084 0.000 1.212 42 W CA 1.219 58.614 57.345 0.084 0.000 1.260 42 W CB -1.005 28.499 29.460 0.073 0.000 1.131 42 W HN 0.793 nan 8.180 nan 0.000 0.530 43 Q N 0.401 120.367 119.800 0.275 0.000 2.124 43 Q HA -0.073 4.269 4.340 0.004 0.000 0.202 43 Q C 2.397 178.473 176.000 0.128 0.000 0.977 43 Q CA 2.410 58.315 55.803 0.169 0.000 0.850 43 Q CB -1.041 27.764 28.738 0.112 0.000 0.901 43 Q HN 0.154 nan 8.270 nan 0.000 0.429 44 G N 0.521 109.389 108.800 0.113 0.000 2.446 44 G HA2 -0.234 3.729 3.960 0.004 0.000 0.217 44 G HA3 -0.234 3.729 3.960 0.004 0.000 0.217 44 G C 1.448 176.449 174.900 0.168 0.000 1.168 44 G CA 1.038 46.186 45.100 0.081 0.000 0.771 44 G HN 0.431 nan 8.290 nan 0.000 0.551 45 I N 0.586 121.327 120.570 0.284 0.000 2.127 45 I HA -0.185 3.987 4.170 0.004 0.000 0.241 45 I C 2.691 178.952 176.117 0.242 0.000 1.075 45 I CA 0.901 62.427 61.300 0.377 0.000 1.334 45 I CB -0.314 37.878 38.000 0.321 0.000 1.040 45 I HN 0.136 nan 8.210 nan 0.000 0.405 46 I N 0.867 121.543 120.570 0.176 0.000 2.145 46 I HA -0.368 3.804 4.170 0.004 0.000 0.244 46 I C 1.881 178.051 176.117 0.088 0.000 1.075 46 I CA 1.560 62.930 61.300 0.116 0.000 1.332 46 I CB -0.515 37.543 38.000 0.098 0.000 1.033 46 I HN 0.282 nan 8.210 nan 0.000 0.410 47 D N 0.446 120.887 120.400 0.069 0.000 2.348 47 D HA -0.082 4.560 4.640 0.004 0.000 0.216 47 D C 1.533 177.823 176.300 -0.016 0.000 0.970 47 D CA 0.963 54.973 54.000 0.016 0.000 0.889 47 D CB 0.013 40.806 40.800 -0.013 0.000 0.912 47 D HN 0.266 nan 8.370 nan 0.000 0.524 48 K N 0.234 120.650 120.400 0.026 0.000 2.478 48 K HA 0.224 4.546 4.320 0.004 0.000 0.205 48 K C 1.633 178.329 176.600 0.159 0.000 1.033 48 K CA -0.164 56.119 56.287 -0.007 0.000 1.091 48 K CB 0.824 33.227 32.500 -0.162 0.000 0.844 48 K HN 0.159 nan 8.250 nan 0.000 0.507 49 L N 0.563 121.862 121.223 0.126 0.000 2.131 49 L HA -0.213 4.129 4.340 0.004 0.000 0.210 49 L C 1.463 178.390 176.870 0.095 0.000 1.092 49 L CA 1.180 56.085 54.840 0.107 0.000 0.759 49 L CB -0.230 41.874 42.059 0.076 0.000 0.903 49 L HN 0.091 nan 8.230 nan 0.000 0.435 50 D N -0.782 119.670 120.400 0.087 0.000 2.123 50 D HA -0.247 4.396 4.640 0.004 0.000 0.196 50 D C 1.852 178.236 176.300 0.141 0.000 0.992 50 D CA 1.248 55.299 54.000 0.085 0.000 0.833 50 D CB -0.186 40.653 40.800 0.065 0.000 0.954 50 D HN 0.347 nan 8.370 nan 0.000 0.455 51 Y N 1.212 121.539 120.300 0.045 0.000 2.145 51 Y HA -0.182 4.371 4.550 0.005 0.000 0.286 51 Y C 2.155 178.140 175.900 0.142 0.000 1.145 51 Y CA 1.423 59.602 58.100 0.132 0.000 1.148 51 Y CB -0.387 38.117 38.460 0.073 0.000 0.981 51 Y HN -0.090 nan 8.280 nan 0.000 0.507 52 I N 0.380 121.000 120.570 0.083 0.000 2.127 52 I HA -0.360 3.813 4.170 0.004 0.000 0.241 52 I C 2.633 178.706 176.117 -0.073 0.000 1.075 52 I CA 2.010 63.186 61.300 -0.207 0.000 1.334 52 I CB -0.586 37.265 38.000 -0.248 0.000 1.040 52 I HN 0.312 nan 8.210 nan 0.000 0.405 53 Q N 0.802 120.598 119.800 -0.008 0.000 2.170 53 Q HA -0.150 4.192 4.340 0.004 0.000 0.203 53 Q C 2.189 178.158 176.000 -0.051 0.000 0.976 53 Q CA 1.560 57.358 55.803 -0.009 0.000 0.858 53 Q CB -0.239 28.503 28.738 0.007 0.000 0.907 53 Q HN 0.584 nan 8.270 nan 0.000 0.433 54 G N 0.171 108.960 108.800 -0.017 0.000 2.498 54 G HA2 -0.202 3.761 3.960 0.004 0.000 0.219 54 G HA3 -0.202 3.761 3.960 0.004 0.000 0.219 54 G C 1.169 175.996 174.900 -0.123 0.000 1.119 54 G CA 0.349 45.463 45.100 0.023 0.000 0.766 54 G HN 0.309 nan 8.290 nan 0.000 0.552 55 M N 0.135 119.507 119.600 -0.379 0.000 2.561 55 M HA 0.224 4.706 4.480 0.004 0.000 0.238 55 M C 1.721 177.665 176.300 -0.594 0.000 1.131 55 M CA 0.650 55.572 55.300 -0.630 0.000 1.046 55 M CB 0.536 32.684 32.600 -0.753 0.000 1.532 55 M HN 0.327 nan 8.290 nan 0.000 0.497 56 G N 0.592 109.157 108.800 -0.391 0.000 2.132 56 G HA2 -0.247 3.716 3.960 0.004 0.000 0.234 56 G HA3 -0.247 3.716 3.960 0.004 0.000 0.234 56 G C -0.129 174.530 174.900 -0.401 0.000 0.989 56 G CA -0.476 44.410 45.100 -0.356 0.000 0.676 56 G HN 0.338 nan 8.290 nan 0.000 0.522 57 F N 0.683 120.560 119.950 -0.121 0.000 2.410 57 F HA 0.497 5.026 4.527 0.004 0.000 0.334 57 F C 1.885 177.650 175.800 -0.059 0.000 1.134 57 F CA 0.736 58.704 58.000 -0.055 0.000 1.227 57 F CB 1.369 40.355 39.000 -0.024 0.000 1.194 57 F HN 0.111 nan 8.300 nan 0.000 0.571 58 T N -1.164 113.485 114.554 0.159 0.000 3.044 58 T HA 0.709 5.062 4.350 0.004 0.000 0.260 58 T C -0.023 174.679 174.700 0.003 0.000 1.019 58 T CA 0.235 62.330 62.100 -0.009 0.000 0.921 58 T CB -0.114 68.672 68.868 -0.137 0.000 1.053 58 T HN 0.730 nan 8.240 nan 0.000 0.533 59 A N 1.380 124.308 122.820 0.179 0.000 2.605 59 A HA 0.741 5.064 4.320 0.004 0.000 0.294 59 A C -1.325 176.446 177.584 0.311 0.000 1.062 59 A CA -1.202 50.999 52.037 0.272 0.000 0.682 59 A CB 1.051 20.300 19.000 0.414 0.000 1.278 59 A HN 0.809 nan 8.150 nan 0.000 0.410 60 I N -2.199 118.566 120.570 0.325 0.000 2.689 60 I HA 0.887 5.060 4.170 0.004 0.000 0.299 60 I C -1.045 175.314 176.117 0.403 0.000 1.059 60 I CA -0.779 60.692 61.300 0.285 0.000 1.055 60 I CB 2.021 40.122 38.000 0.168 0.000 1.243 60 I HN 0.817 nan 8.210 nan 0.000 0.425 61 W N 8.645 130.056 121.300 0.185 0.000 2.417 61 W HA 0.757 5.420 4.660 0.004 0.000 0.315 61 W C -1.334 175.305 176.519 0.201 0.000 1.045 61 W CA -1.932 55.522 57.345 0.181 0.000 1.221 61 W CB 0.794 30.327 29.460 0.123 0.000 1.309 61 W HN 0.651 nan 8.180 nan 0.000 0.453 62 I N 3.887 124.750 120.570 0.489 0.000 2.750 62 I HA 0.706 4.878 4.170 0.004 0.000 0.308 62 I C 0.633 176.973 176.117 0.371 0.000 1.016 62 I CA -0.799 60.669 61.300 0.280 0.000 1.098 62 I CB 1.825 39.949 38.000 0.207 0.000 1.279 62 I HN 0.448 nan 8.210 nan 0.000 0.454 63 T N 1.517 116.186 114.554 0.191 0.000 2.766 63 T HA 0.353 4.706 4.350 0.004 0.000 0.295 63 T C -2.444 172.320 174.700 0.106 0.000 1.024 63 T CA -1.191 60.994 62.100 0.143 0.000 1.018 63 T CB -0.028 68.835 68.868 -0.009 0.000 1.002 63 T HN 0.483 nan 8.240 nan 0.000 0.532 64 P HA 0.107 nan 4.420 nan 0.000 0.266 64 P C 0.863 178.324 177.300 0.267 0.000 1.193 64 P CA -0.249 62.914 63.100 0.104 0.000 0.770 64 P CB 0.346 32.035 31.700 -0.018 0.000 0.836 65 V N -0.939 119.177 119.914 0.337 0.000 3.605 65 V HA 0.127 4.250 4.120 0.004 0.000 0.284 65 V C 0.592 176.946 176.094 0.434 0.000 1.386 65 V CA 0.423 63.025 62.300 0.502 0.000 1.053 65 V CB -0.892 31.122 31.823 0.318 0.000 0.857 65 V HN 0.552 nan 8.190 nan 0.000 0.436 66 T N 0.200 114.966 114.554 0.354 0.000 2.868 66 T HA 0.705 5.058 4.350 0.004 0.000 0.292 66 T C 0.412 175.261 174.700 0.249 0.000 1.028 66 T CA 0.264 62.554 62.100 0.316 0.000 1.059 66 T CB 1.348 70.393 68.868 0.296 0.000 0.991 66 T HN 1.006 nan 8.240 nan 0.000 0.531 67 A N 2.118 125.069 122.820 0.217 0.000 2.407 67 A HA 0.483 4.805 4.320 0.004 0.000 0.248 67 A C 0.460 178.156 177.584 0.185 0.000 1.082 67 A CA -0.587 51.549 52.037 0.165 0.000 0.785 67 A CB 0.106 19.195 19.000 0.149 0.000 1.020 67 A HN 0.810 nan 8.150 nan 0.000 0.489 68 Q N -0.036 119.867 119.800 0.171 0.000 2.418 68 Q HA 0.489 4.832 4.340 0.004 0.000 0.276 68 Q C -0.425 175.704 176.000 0.216 0.000 1.081 68 Q CA -0.982 54.955 55.803 0.223 0.000 0.864 68 Q CB 1.250 30.116 28.738 0.212 0.000 1.384 68 Q HN 0.783 nan 8.270 nan 0.000 0.467 69 L N -0.089 121.289 121.223 0.260 0.000 2.506 69 L HA 0.151 4.493 4.340 0.004 0.000 0.281 69 L C -1.626 175.339 176.870 0.157 0.000 1.228 69 L CA -0.319 54.624 54.840 0.173 0.000 0.850 69 L CB -0.436 41.700 42.059 0.129 0.000 1.110 69 L HN 0.384 nan 8.230 nan 0.000 0.496 70 P HA -0.012 nan 4.420 nan 0.000 0.226 70 P C 0.073 177.430 177.300 0.095 0.000 1.161 70 P CA 0.625 63.775 63.100 0.084 0.000 0.804 70 P CB 0.272 31.992 31.700 0.033 0.000 0.829 71 Q N 0.320 120.156 119.800 0.059 0.000 2.392 71 Q HA 0.203 4.546 4.340 0.004 0.000 0.262 71 Q C 0.071 176.143 176.000 0.121 0.000 1.003 71 Q CA 0.652 56.486 55.803 0.052 0.000 0.888 71 Q CB -0.294 28.429 28.738 -0.024 0.000 1.260 71 Q HN -0.070 nan 8.270 nan 0.000 0.435 72 T N 2.645 117.264 114.554 0.109 0.000 2.776 72 T HA 0.182 4.534 4.350 0.004 0.000 0.292 72 T C 0.284 175.045 174.700 0.103 0.000 0.921 72 T CA -0.401 61.780 62.100 0.135 0.000 1.038 72 T CB -0.346 68.589 68.868 0.113 0.000 0.910 72 T HN 0.722 nan 8.240 nan 0.000 0.536 73 T N 0.691 115.331 114.554 0.142 0.000 2.732 73 T HA 0.439 4.792 4.350 0.004 0.000 0.287 73 T C 1.862 176.591 174.700 0.049 0.000 0.993 73 T CA -0.352 61.777 62.100 0.047 0.000 0.966 73 T CB 0.567 69.435 68.868 0.000 0.000 1.047 73 T HN 0.407 nan 8.240 nan 0.000 0.527 74 A N -0.325 122.449 122.820 -0.076 0.000 2.178 74 A HA 0.063 4.385 4.320 0.004 0.000 0.218 74 A C 1.307 178.941 177.584 0.083 0.000 1.157 74 A CA 0.741 52.736 52.037 -0.070 0.000 0.689 74 A CB -0.968 17.916 19.000 -0.193 0.000 0.787 74 A HN 0.821 nan 8.150 nan 0.000 0.465 75 Y N -0.369 120.030 120.300 0.167 0.000 2.571 75 Y HA 0.426 4.979 4.550 0.004 0.000 0.275 75 Y C 1.496 177.610 175.900 0.355 0.000 1.179 75 Y CA -0.370 57.888 58.100 0.263 0.000 1.242 75 Y CB -0.677 37.997 38.460 0.356 0.000 1.126 75 Y HN 0.459 nan 8.280 nan 0.000 0.524 76 G N 0.057 109.106 108.800 0.415 0.000 2.627 76 G HA2 -0.196 3.767 3.960 0.004 0.000 0.214 76 G HA3 -0.196 3.767 3.960 0.004 0.000 0.214 76 G C -0.948 174.181 174.900 0.382 0.000 1.331 76 G CA -0.788 44.519 45.100 0.344 0.000 0.891 76 G HN 0.068 nan 8.290 nan 0.000 0.539 77 D N 0.304 120.857 120.400 0.255 0.000 2.354 77 D HA 0.555 5.197 4.640 0.004 0.000 0.247 77 D C 1.098 177.310 176.300 -0.146 0.000 1.138 77 D CA 0.505 54.568 54.000 0.105 0.000 0.958 77 D CB 1.190 41.911 40.800 -0.131 0.000 1.144 77 D HN 1.081 nan 8.370 nan 0.000 0.458 78 A N 1.047 123.716 122.820 -0.253 0.000 2.728 78 A HA 0.002 4.324 4.320 0.004 0.000 0.258 78 A C 0.930 177.893 177.584 -1.034 0.000 1.454 78 A CA -0.186 51.435 52.037 -0.693 0.000 1.146 78 A CB -1.402 17.587 19.000 -0.018 0.000 0.985 78 A HN 0.605 nan 8.150 nan 0.000 0.603 79 Y N -0.731 118.903 120.300 -1.111 0.000 2.403 79 Y HA -0.227 4.326 4.550 0.004 0.000 0.291 79 Y C 1.783 177.494 175.900 -0.314 0.000 1.143 79 Y CA 1.507 59.083 58.100 -0.874 0.000 1.257 79 Y CB -0.978 37.102 38.460 -0.633 0.000 0.984 79 Y HN 0.651 nan 8.280 nan 0.000 0.550 80 H N -1.522 117.021 119.070 -0.877 0.000 2.548 80 H HA 0.392 4.951 4.556 0.004 0.000 0.268 80 H C 1.929 177.038 175.328 -0.364 0.000 0.975 80 H CA -0.045 55.707 56.048 -0.493 0.000 1.195 80 H CB -0.316 29.101 29.762 -0.576 0.000 1.397 80 H HN 0.398 nan 8.280 nan 0.000 0.572 81 G N -0.119 108.469 108.800 -0.354 0.000 2.176 81 G HA2 -0.354 3.609 3.960 0.004 0.000 0.253 81 G HA3 -0.354 3.609 3.960 0.004 0.000 0.253 81 G C 0.326 175.144 174.900 -0.137 0.000 0.979 81 G CA 0.438 45.438 45.100 -0.166 0.000 0.641 81 G HN 0.524 nan 8.290 nan 0.000 0.530 82 Y N -1.079 119.370 120.300 0.248 0.000 2.468 82 Y HA 0.413 4.966 4.550 0.004 0.000 0.268 82 Y C 0.710 176.918 175.900 0.513 0.000 1.177 82 Y CA -0.569 57.706 58.100 0.290 0.000 1.265 82 Y CB 0.350 38.925 38.460 0.191 0.000 1.103 82 Y HN 0.363 nan 8.280 nan 0.000 0.522 83 W N 2.693 124.234 121.300 0.400 0.000 1.817 83 W HA 0.330 4.993 4.660 0.004 0.000 0.289 83 W C -0.088 176.573 176.519 0.238 0.000 0.841 83 W CA -1.614 55.927 57.345 0.326 0.000 2.216 83 W CB -0.496 29.138 29.460 0.289 0.000 2.396 83 W HN 0.116 nan 8.180 nan 0.000 0.421 84 Q N -0.055 119.986 119.800 0.402 0.000 2.354 84 Q HA 0.284 4.626 4.340 0.004 0.000 0.244 84 Q C 0.198 176.388 176.000 0.317 0.000 0.969 84 Q CA 0.306 56.288 55.803 0.299 0.000 0.885 84 Q CB 1.653 30.528 28.738 0.229 0.000 1.241 84 Q HN 0.407 nan 8.270 nan 0.000 0.461 85 Q N 0.130 120.120 119.800 0.315 0.000 2.360 85 Q HA 0.098 4.441 4.340 0.004 0.000 0.261 85 Q C -0.706 175.495 176.000 0.334 0.000 0.802 85 Q CA 0.113 56.173 55.803 0.428 0.000 0.983 85 Q CB 1.055 30.040 28.738 0.412 0.000 1.211 85 Q HN 0.698 nan 8.270 nan 0.000 0.523 86 D N 1.147 121.685 120.400 0.231 0.000 2.440 86 D HA 0.158 4.801 4.640 0.004 0.000 0.252 86 D C 0.577 176.969 176.300 0.152 0.000 1.180 86 D CA -0.384 53.724 54.000 0.180 0.000 0.894 86 D CB 0.987 41.892 40.800 0.175 0.000 1.111 86 D HN 0.234 nan 8.370 nan 0.000 0.544 87 I N 0.274 120.865 120.570 0.034 0.000 3.111 87 I HA 0.028 4.200 4.170 0.004 0.000 0.272 87 I C 0.212 176.363 176.117 0.057 0.000 1.268 87 I CA 0.483 61.749 61.300 -0.057 0.000 1.467 87 I CB -0.201 37.463 38.000 -0.559 0.000 1.087 87 I HN 0.156 nan 8.210 nan 0.000 0.467 88 Y N 1.463 121.905 120.300 0.237 0.000 2.524 88 Y HA 0.366 4.919 4.550 0.004 0.000 0.266 88 Y C 0.728 176.765 175.900 0.229 0.000 1.180 88 Y CA -0.368 57.895 58.100 0.272 0.000 1.244 88 Y CB 0.137 38.698 38.460 0.169 0.000 1.125 88 Y HN 0.106 nan 8.280 nan 0.000 0.524 89 S N -0.162 115.726 115.700 0.313 0.000 2.638 89 S HA 0.636 5.109 4.470 0.004 0.000 0.302 89 S C -0.569 174.191 174.600 0.268 0.000 1.096 89 S CA -0.796 57.562 58.200 0.262 0.000 0.953 89 S CB 1.780 65.099 63.200 0.198 0.000 1.107 89 S HN 0.025 nan 8.310 nan 0.000 0.503 90 L N 1.794 123.174 121.223 0.262 0.000 2.416 90 L HA 0.464 4.806 4.340 0.004 0.000 0.262 90 L C 0.487 177.477 176.870 0.200 0.000 1.093 90 L CA -0.921 54.099 54.840 0.300 0.000 0.801 90 L CB 0.455 42.752 42.059 0.397 0.000 1.191 90 L HN 0.540 nan 8.230 nan 0.000 0.459 91 N N 1.132 119.933 118.700 0.168 0.000 2.399 91 N HA -0.011 4.731 4.740 0.004 0.000 0.259 91 N C 0.695 176.031 175.510 -0.290 0.000 1.160 91 N CA 0.247 53.226 53.050 -0.118 0.000 0.946 91 N CB 0.750 39.043 38.487 -0.325 0.000 1.156 91 N HN 0.555 nan 8.380 nan 0.000 0.489 92 E N 2.345 122.416 120.200 -0.215 0.000 2.267 92 E HA -0.198 4.154 4.350 0.004 0.000 0.197 92 E C 0.829 177.219 176.600 -0.349 0.000 0.998 92 E CA 0.683 56.966 56.400 -0.195 0.000 0.830 92 E CB 0.135 29.751 29.700 -0.141 0.000 0.751 92 E HN 0.612 nan 8.360 nan 0.000 0.491 93 N N 0.350 118.691 118.700 -0.599 0.000 2.149 93 N HA -0.152 4.590 4.740 0.004 0.000 0.188 93 N C 1.248 176.460 175.510 -0.498 0.000 1.019 93 N CA 1.143 53.788 53.050 -0.674 0.000 0.857 93 N CB -0.085 37.735 38.487 -1.112 0.000 0.997 93 N HN 0.310 nan 8.380 nan 0.000 0.426 94 Y N 0.029 119.997 120.300 -0.554 0.000 2.511 94 Y HA 0.312 4.865 4.550 0.005 0.000 0.279 94 Y C 1.809 177.239 175.900 -0.784 0.000 1.157 94 Y CA -0.013 57.549 58.100 -0.898 0.000 1.300 94 Y CB -0.131 37.224 38.460 -1.841 0.000 1.052 94 Y HN 0.029 nan 8.280 nan 0.000 0.529 95 G N -0.360 108.260 108.800 -0.301 0.000 2.270 95 G HA2 0.133 4.095 3.960 0.004 0.000 0.268 95 G HA3 0.133 4.095 3.960 0.004 0.000 0.268 95 G C -0.499 174.554 174.900 0.255 0.000 1.312 95 G CA -0.533 44.600 45.100 0.054 0.000 1.050 95 G HN 0.292 nan 8.290 nan 0.000 0.474 96 T N -2.167 112.607 114.554 0.366 0.000 2.937 96 T HA 0.771 5.123 4.350 0.004 0.000 0.283 96 T C 1.784 176.707 174.700 0.373 0.000 1.012 96 T CA 0.722 63.013 62.100 0.317 0.000 0.997 96 T CB 1.496 70.481 68.868 0.196 0.000 1.136 96 T HN 2.156 nan 8.240 nan 0.000 0.551 97 A N 0.607 123.599 122.820 0.286 0.000 1.908 97 A HA -0.098 4.224 4.320 0.004 0.000 0.218 97 A C 1.960 179.684 177.584 0.234 0.000 1.181 97 A CA 1.895 54.109 52.037 0.296 0.000 0.627 97 A CB -1.155 18.032 19.000 0.312 0.000 0.818 97 A HN 0.903 nan 8.150 nan 0.000 0.445 98 D N 0.093 120.599 120.400 0.178 0.000 2.178 98 D HA -0.112 4.531 4.640 0.004 0.000 0.202 98 D C 1.233 177.611 176.300 0.129 0.000 0.974 98 D CA 1.257 55.335 54.000 0.131 0.000 0.841 98 D CB -0.363 40.500 40.800 0.105 0.000 0.953 98 D HN 0.399 nan 8.370 nan 0.000 0.478 99 D N 0.607 121.117 120.400 0.182 0.000 2.117 99 D HA -0.095 4.548 4.640 0.004 0.000 0.197 99 D C 2.231 178.599 176.300 0.113 0.000 0.987 99 D CA 0.178 54.310 54.000 0.220 0.000 0.829 99 D CB -0.254 40.784 40.800 0.396 0.000 0.961 99 D HN 0.194 nan 8.370 nan 0.000 0.460 100 L N 0.752 121.922 121.223 -0.089 0.000 2.056 100 L HA -0.159 4.183 4.340 0.004 0.000 0.207 100 L C 2.097 178.858 176.870 -0.182 0.000 1.078 100 L CA 1.319 55.821 54.840 -0.563 0.000 0.749 100 L CB -0.057 41.319 42.059 -1.139 0.000 0.901 100 L HN -0.006 nan 8.230 nan 0.000 0.433 101 K N -0.266 120.160 120.400 0.043 0.000 2.097 101 K HA -0.137 4.185 4.320 0.004 0.000 0.206 101 K C 2.011 178.623 176.600 0.021 0.000 1.049 101 K CA 1.303 57.637 56.287 0.078 0.000 0.933 101 K CB -0.182 32.373 32.500 0.093 0.000 0.717 101 K HN 0.350 nan 8.250 nan 0.000 0.442 102 A N 1.334 124.172 122.820 0.030 0.000 1.968 102 A HA -0.099 4.224 4.320 0.004 0.000 0.217 102 A C 2.055 179.645 177.584 0.010 0.000 1.169 102 A CA 0.813 52.870 52.037 0.032 0.000 0.638 102 A CB -0.328 18.708 19.000 0.060 0.000 0.812 102 A HN 0.215 nan 8.150 nan 0.000 0.446 103 L N -0.256 120.962 121.223 -0.008 0.000 2.027 103 L HA -0.073 4.270 4.340 0.004 0.000 0.206 103 L C 2.514 179.329 176.870 -0.091 0.000 1.074 103 L CA 2.613 57.441 54.840 -0.020 0.000 0.745 103 L CB -0.995 41.043 42.059 -0.035 0.000 0.898 103 L HN 0.310 nan 8.230 nan 0.000 0.433 104 S N -1.085 114.530 115.700 -0.141 0.000 2.359 104 S HA -0.201 4.271 4.470 0.004 0.000 0.224 104 S C 2.054 176.397 174.600 -0.428 0.000 1.035 104 S CA 1.732 59.762 58.200 -0.283 0.000 1.018 104 S CB -0.423 62.691 63.200 -0.144 0.000 0.876 104 S HN 0.706 nan 8.310 nan 0.000 0.448 105 S N 1.706 117.314 115.700 -0.155 0.000 2.356 105 S HA 0.002 4.474 4.470 0.004 0.000 0.223 105 S C 2.260 176.839 174.600 -0.035 0.000 1.032 105 S CA 1.086 59.258 58.200 -0.048 0.000 1.005 105 S CB -0.827 62.387 63.200 0.023 0.000 0.867 105 S HN 0.715 nan 8.310 nan 0.000 0.449 106 A N 1.443 124.244 122.820 -0.032 0.000 1.933 106 A HA 0.009 4.331 4.320 0.004 0.000 0.218 106 A C 2.147 179.731 177.584 -0.000 0.000 1.175 106 A CA 1.088 53.127 52.037 0.003 0.000 0.628 106 A CB -0.737 18.274 19.000 0.019 0.000 0.814 106 A HN 0.433 nan 8.150 nan 0.000 0.444 107 L N -1.476 119.715 121.223 -0.052 0.000 2.017 107 L HA -0.225 4.118 4.340 0.004 0.000 0.208 107 L C 2.548 179.461 176.870 0.072 0.000 1.073 107 L CA 1.870 56.700 54.840 -0.016 0.000 0.745 107 L CB -0.786 41.240 42.059 -0.055 0.000 0.894 107 L HN 0.545 nan 8.230 nan 0.000 0.432 108 H N -1.082 118.024 119.070 0.061 0.000 2.387 108 H HA -0.225 4.335 4.556 0.005 0.000 0.299 108 H C 2.154 177.498 175.328 0.027 0.000 1.090 108 H CA 1.208 57.287 56.048 0.052 0.000 1.332 108 H CB 0.130 29.925 29.762 0.056 0.000 1.386 108 H HN 0.381 nan 8.280 nan 0.000 0.516 109 E N 1.341 121.623 120.200 0.136 0.000 2.265 109 E HA -0.158 4.194 4.350 0.004 0.000 0.196 109 E C 1.475 178.105 176.600 0.050 0.000 0.996 109 E CA 0.777 57.222 56.400 0.075 0.000 0.832 109 E CB 0.180 29.912 29.700 0.053 0.000 0.756 109 E HN 0.425 nan 8.360 nan 0.000 0.491 110 R N -1.233 119.297 120.500 0.050 0.000 2.393 110 R HA 0.198 4.540 4.340 0.004 0.000 0.244 110 R C 0.889 177.192 176.300 0.004 0.000 0.920 110 R CA 0.473 56.587 56.100 0.023 0.000 1.076 110 R CB 0.869 31.181 30.300 0.020 0.000 1.119 110 R HN 0.208 nan 8.270 nan 0.000 0.524 111 G N 1.348 110.159 108.800 0.019 0.000 2.176 111 G HA2 -0.303 3.660 3.960 0.004 0.000 0.252 111 G HA3 -0.303 3.660 3.960 0.004 0.000 0.252 111 G C 0.040 174.880 174.900 -0.099 0.000 1.024 111 G CA 0.208 45.286 45.100 -0.036 0.000 0.755 111 G HN 0.179 nan 8.290 nan 0.000 0.507 112 M N -0.933 118.664 119.600 -0.005 0.000 2.654 112 M HA 0.685 5.168 4.480 0.004 0.000 0.310 112 M C -0.228 176.173 176.300 0.170 0.000 1.211 112 M CA -1.018 54.268 55.300 -0.023 0.000 0.947 112 M CB 1.380 34.001 32.600 0.035 0.000 1.647 112 M HN 0.021 nan 8.290 nan 0.000 0.481 113 Y N 1.009 121.324 120.300 0.026 0.000 2.457 113 Y HA 0.587 5.138 4.550 0.002 0.000 0.333 113 Y C -0.609 175.405 175.900 0.189 0.000 1.119 113 Y CA -1.572 56.565 58.100 0.062 0.000 1.143 113 Y CB 1.325 39.609 38.460 -0.293 0.000 1.230 113 Y HN 0.413 nan 8.280 nan 0.000 0.469 114 L N 4.649 126.119 121.223 0.413 0.000 2.287 114 L HA 0.571 4.914 4.340 0.004 0.000 0.287 114 L C -0.780 176.324 176.870 0.389 0.000 1.022 114 L CA -0.541 54.480 54.840 0.302 0.000 0.814 114 L CB 0.806 42.941 42.059 0.127 0.000 1.217 114 L HN 0.708 nan 8.230 nan 0.000 0.420 115 M N 5.569 125.412 119.600 0.405 0.000 2.364 115 M HA 0.673 5.155 4.480 0.004 0.000 0.334 115 M C -1.732 174.683 176.300 0.191 0.000 1.107 115 M CA -0.564 54.897 55.300 0.269 0.000 0.988 115 M CB 1.701 34.420 32.600 0.198 0.000 1.673 115 M HN 0.438 nan 8.290 nan 0.000 0.441 116 V N 3.632 123.595 119.914 0.081 0.000 2.604 116 V HA 0.330 4.452 4.120 0.004 0.000 0.305 116 V C -0.631 175.489 176.094 0.043 0.000 1.043 116 V CA -0.773 61.593 62.300 0.109 0.000 0.888 116 V CB 1.988 33.851 31.823 0.067 0.000 0.995 116 V HN 0.804 nan 8.190 nan 0.000 0.429 117 D N 3.092 123.574 120.400 0.137 0.000 2.351 117 D HA 0.413 5.056 4.640 0.004 0.000 0.251 117 D C -0.453 175.932 176.300 0.142 0.000 1.137 117 D CA 0.249 54.309 54.000 0.100 0.000 0.879 117 D CB 1.665 42.678 40.800 0.354 0.000 1.181 117 D HN 0.461 nan 8.370 nan 0.000 0.448 118 V N 0.996 120.983 119.914 0.122 0.000 2.876 118 V HA 0.692 4.815 4.120 0.004 0.000 0.312 118 V C -0.612 175.532 176.094 0.083 0.000 1.085 118 V CA -0.882 61.540 62.300 0.204 0.000 0.945 118 V CB 1.903 33.955 31.823 0.381 0.000 1.017 118 V HN 0.219 nan 8.190 nan 0.000 0.428 119 V N 3.180 123.089 119.914 -0.008 0.000 2.448 119 V HA 0.760 4.882 4.120 0.004 0.000 0.295 119 V C 0.879 176.665 176.094 -0.514 0.000 1.025 119 V CA 0.502 62.691 62.300 -0.185 0.000 0.859 119 V CB 1.141 32.858 31.823 -0.176 0.000 0.988 119 V HN 1.281 nan 8.190 nan 0.000 0.431 120 A N 3.493 125.935 122.820 -0.630 0.000 2.167 120 A HA 0.098 4.421 4.320 0.004 0.000 0.208 120 A C 1.695 178.900 177.584 -0.631 0.000 1.198 120 A CA 0.762 52.076 52.037 -1.204 0.000 0.863 120 A CB -0.250 18.006 19.000 -1.240 0.000 0.904 120 A HN 0.780 nan 8.150 nan 0.000 0.484 121 N N 0.481 118.952 118.700 -0.382 0.000 2.188 121 N HA -0.085 4.657 4.740 0.004 0.000 0.184 121 N C 0.456 175.922 175.510 -0.073 0.000 1.018 121 N CA 1.549 54.495 53.050 -0.173 0.000 0.858 121 N CB -0.027 38.518 38.487 0.097 0.000 0.989 121 N HN 0.722 nan 8.380 nan 0.000 0.426 122 H N -3.022 116.015 119.070 -0.056 0.000 3.037 122 H HA 0.302 4.861 4.556 0.004 0.000 0.355 122 H C -0.720 174.616 175.328 0.012 0.000 1.263 122 H CA -0.983 55.032 56.048 -0.055 0.000 1.129 122 H CB 0.562 30.286 29.762 -0.064 0.000 1.861 122 H HN -0.180 nan 8.280 nan 0.000 0.546 123 M N 0.905 120.528 119.600 0.040 0.000 2.527 123 M HA 0.486 4.968 4.480 0.004 0.000 0.283 123 M C 0.878 177.279 176.300 0.169 0.000 1.188 123 M CA -0.429 54.858 55.300 -0.022 0.000 0.941 123 M CB 1.144 33.358 32.600 -0.643 0.000 1.498 123 M HN 0.840 nan 8.290 nan 0.000 0.510 124 G N -0.498 108.460 108.800 0.264 0.000 2.481 124 G HA2 0.639 4.601 3.960 0.004 0.000 0.315 124 G HA3 0.639 4.601 3.960 0.004 0.000 0.315 124 G C -2.367 172.727 174.900 0.323 0.000 1.231 124 G CA -0.216 45.041 45.100 0.262 0.000 0.968 124 G HN 0.579 nan 8.290 nan 0.000 0.482 125 Y N 0.748 121.043 120.300 -0.008 0.000 2.442 125 Y HA 0.334 4.886 4.550 0.004 0.000 0.330 125 Y C -1.175 174.649 175.900 -0.127 0.000 1.100 125 Y CA -0.971 57.129 58.100 -0.000 0.000 1.034 125 Y CB 2.324 40.810 38.460 0.043 0.000 1.285 125 Y HN 0.586 nan 8.280 nan 0.000 0.440 126 D N 3.783 123.905 120.400 -0.464 0.000 2.348 126 D HA 0.495 5.138 4.640 0.004 0.000 0.259 126 D C 0.204 176.435 176.300 -0.115 0.000 1.296 126 D CA 2.038 55.857 54.000 -0.302 0.000 0.931 126 D CB 0.096 40.716 40.800 -0.301 0.000 1.067 126 D HN 1.003 nan 8.370 nan 0.000 0.503 127 G N 1.672 110.475 108.800 0.005 0.000 2.361 127 G HA2 0.435 4.398 3.960 0.004 0.000 0.331 127 G HA3 0.435 4.398 3.960 0.004 0.000 0.331 127 G C -0.810 174.135 174.900 0.075 0.000 1.324 127 G CA -0.395 44.744 45.100 0.065 0.000 0.984 127 G HN 0.618 nan 8.290 nan 0.000 0.586 128 A N -0.423 122.404 122.820 0.012 0.000 2.386 128 A HA 0.663 4.986 4.320 0.004 0.000 0.248 128 A C 1.892 179.315 177.584 -0.268 0.000 1.082 128 A CA 1.229 53.236 52.037 -0.050 0.000 0.789 128 A CB 0.395 19.365 19.000 -0.050 0.000 1.025 128 A HN 2.419 nan 8.150 nan 0.000 0.490 129 G N 0.288 108.698 108.800 -0.650 0.000 2.442 129 G HA2 -0.186 3.776 3.960 0.004 0.000 0.219 129 G HA3 -0.186 3.776 3.960 0.004 0.000 0.219 129 G C 1.507 175.716 174.900 -1.152 0.000 1.141 129 G CA 1.349 45.585 45.100 -1.440 0.000 0.763 129 G HN 0.745 nan 8.290 nan 0.000 0.554 130 S N 0.694 115.886 115.700 -0.846 0.000 2.469 130 S HA -0.106 4.367 4.470 0.004 0.000 0.238 130 S C 2.376 176.811 174.600 -0.275 0.000 0.998 130 S CA 1.413 59.371 58.200 -0.404 0.000 0.957 130 S CB -0.132 62.940 63.200 -0.213 0.000 0.764 130 S HN 0.640 nan 8.310 nan 0.000 0.514 131 S N 0.351 115.878 115.700 -0.289 0.000 2.556 131 S HA 0.195 4.668 4.470 0.004 0.000 0.216 131 S C 0.408 174.797 174.600 -0.352 0.000 0.970 131 S CA -0.463 57.616 58.200 -0.201 0.000 0.912 131 S CB -0.266 62.883 63.200 -0.085 0.000 0.790 131 S HN 0.119 nan 8.310 nan 0.000 0.504 132 V N 3.545 123.086 119.914 -0.622 0.000 2.493 132 V HA 0.147 4.270 4.120 0.004 0.000 0.292 132 V C 0.200 175.775 176.094 -0.865 0.000 1.016 132 V CA 0.016 61.592 62.300 -1.207 0.000 1.097 132 V CB 0.328 31.427 31.823 -1.207 0.000 0.947 132 V HN 0.428 nan 8.190 nan 0.000 0.479 133 D N 4.294 124.229 120.400 -0.776 0.000 2.396 133 D HA 0.190 4.832 4.640 0.004 0.000 0.225 133 D C 0.435 176.455 176.300 -0.467 0.000 1.121 133 D CA -0.237 53.545 54.000 -0.364 0.000 0.853 133 D CB 0.686 41.411 40.800 -0.126 0.000 1.043 133 D HN 0.499 nan 8.370 nan 0.000 0.500 134 Y N 1.489 121.654 120.300 -0.226 0.000 2.509 134 Y HA -0.131 4.421 4.550 0.004 0.000 0.293 134 Y C 2.586 178.438 175.900 -0.080 0.000 1.133 134 Y CA 0.853 58.867 58.100 -0.143 0.000 1.283 134 Y CB -0.055 38.473 38.460 0.115 0.000 1.001 134 Y HN 0.441 nan 8.280 nan 0.000 0.555 135 S N -0.311 115.426 115.700 0.062 0.000 2.500 135 S HA -0.143 4.330 4.470 0.004 0.000 0.239 135 S C 1.840 176.425 174.600 -0.025 0.000 0.989 135 S CA 1.031 59.267 58.200 0.061 0.000 0.951 135 S CB -1.190 62.040 63.200 0.050 0.000 0.759 135 S HN 0.379 nan 8.310 nan 0.000 0.523 136 V N -2.836 116.945 119.914 -0.221 0.000 3.541 136 V HA 0.400 4.523 4.120 0.004 0.000 0.267 136 V C 0.251 176.281 176.094 -0.107 0.000 1.213 136 V CA -0.376 61.806 62.300 -0.196 0.000 1.149 136 V CB -1.303 30.382 31.823 -0.230 0.000 0.822 136 V HN 0.262 nan 8.190 nan 0.000 0.462 137 F N 2.306 122.361 119.950 0.175 0.000 2.396 137 F HA 0.654 5.184 4.527 0.005 0.000 0.343 137 F C 0.583 176.451 175.800 0.114 0.000 1.104 137 F CA -1.194 56.924 58.000 0.196 0.000 1.161 137 F CB 0.878 40.085 39.000 0.345 0.000 1.146 137 F HN 0.069 nan 8.300 nan 0.000 0.522 138 K N 4.766 125.311 120.400 0.243 0.000 2.426 138 K HA 0.321 4.643 4.320 0.004 0.000 0.254 138 K C -2.311 174.194 176.600 -0.158 0.000 0.936 138 K CA -1.603 54.709 56.287 0.041 0.000 0.801 138 K CB 2.576 35.125 32.500 0.082 0.000 1.139 138 K HN 0.208 nan 8.250 nan 0.000 0.424 139 P HA 0.055 nan 4.420 nan 0.000 0.261 139 P C -0.372 176.580 177.300 -0.579 0.000 1.268 139 P CA 0.079 62.899 63.100 -0.467 0.000 0.833 139 P CB 0.140 31.521 31.700 -0.532 0.000 1.231 140 F N 1.805 121.540 119.950 -0.357 0.000 2.705 140 F HA 0.102 4.631 4.527 0.004 0.000 0.355 140 F C 1.557 177.442 175.800 0.142 0.000 1.172 140 F CA -0.113 57.492 58.000 -0.657 0.000 1.332 140 F CB -1.022 37.594 39.000 -0.640 0.000 1.621 140 F HN -0.027 nan 8.300 nan 0.000 0.605 141 S N -1.677 114.203 115.700 0.300 0.000 2.840 141 S HA 0.212 4.685 4.470 0.004 0.000 0.235 141 S C 0.474 175.358 174.600 0.474 0.000 0.968 141 S CA -0.079 58.361 58.200 0.399 0.000 1.026 141 S CB -0.217 63.114 63.200 0.218 0.000 0.788 141 S HN 0.296 nan 8.310 nan 0.000 0.487 142 S N -0.226 115.887 115.700 0.688 0.000 2.556 142 S HA 0.352 4.825 4.470 0.004 0.000 0.271 142 S C 0.263 175.087 174.600 0.372 0.000 1.135 142 S CA -0.643 57.825 58.200 0.448 0.000 0.858 142 S CB 1.676 65.034 63.200 0.263 0.000 1.114 142 S HN 0.296 nan 8.310 nan 0.000 0.468 143 Q N 0.963 120.702 119.800 -0.100 0.000 2.291 143 Q HA -0.116 4.227 4.340 0.004 0.000 0.206 143 Q C 0.333 176.283 176.000 -0.083 0.000 0.976 143 Q CA 1.786 57.272 55.803 -0.528 0.000 0.875 143 Q CB -0.100 28.256 28.738 -0.637 0.000 0.927 143 Q HN 0.741 nan 8.270 nan 0.000 0.450 144 D N -0.557 119.793 120.400 -0.082 0.000 2.350 144 D HA -0.142 4.501 4.640 0.004 0.000 0.216 144 D C 0.612 176.786 176.300 -0.210 0.000 0.968 144 D CA 0.811 54.715 54.000 -0.161 0.000 0.894 144 D CB -0.001 40.654 40.800 -0.242 0.000 0.909 144 D HN 0.416 nan 8.370 nan 0.000 0.520 145 Y N -0.951 119.320 120.300 -0.047 0.000 2.523 145 Y HA 0.125 4.678 4.550 0.004 0.000 0.279 145 Y C 0.455 175.982 175.900 -0.622 0.000 1.139 145 Y CA 0.147 58.051 58.100 -0.328 0.000 1.296 145 Y CB 0.064 38.278 38.460 -0.410 0.000 1.045 145 Y HN -0.195 nan 8.280 nan 0.000 0.538 146 F N -1.849 118.074 119.950 -0.044 0.000 2.556 146 F HA 0.382 4.912 4.527 0.005 0.000 0.327 146 F C 0.255 176.061 175.800 0.010 0.000 1.059 146 F CA -1.631 56.337 58.000 -0.054 0.000 0.953 146 F CB 0.729 39.785 39.000 0.094 0.000 1.227 146 F HN -0.193 nan 8.300 nan 0.000 0.478 147 H N 1.011 120.284 119.070 0.339 0.000 2.790 147 H HA 0.168 4.726 4.556 0.004 0.000 0.358 147 H C -2.120 173.496 175.328 0.480 0.000 1.103 147 H CA -1.231 55.016 56.048 0.332 0.000 1.426 147 H CB 0.233 30.189 29.762 0.323 0.000 1.424 147 H HN 0.198 nan 8.280 nan 0.000 0.599 148 P HA -0.153 nan 4.420 nan 0.000 0.266 148 P C -0.607 176.783 177.300 0.151 0.000 1.193 148 P CA 0.235 63.483 63.100 0.247 0.000 0.770 148 P CB 0.301 32.062 31.700 0.101 0.000 0.836 149 F N 4.931 124.706 119.950 -0.291 0.000 2.506 149 F HA 0.362 4.892 4.527 0.004 0.000 0.371 149 F C -0.070 175.266 175.800 -0.775 0.000 1.078 149 F CA -0.431 56.937 58.000 -1.053 0.000 1.195 149 F CB -0.333 37.987 39.000 -1.134 0.000 1.099 149 F HN 0.469 nan 8.300 nan 0.000 0.548 150 c N 4.355 122.102 118.600 -1.421 0.000 3.284 150 c HA 0.610 5.183 4.570 0.004 0.000 0.338 150 c C -1.023 172.555 174.090 -0.854 0.000 1.237 150 c CA -1.518 54.120 56.329 -1.152 0.000 1.276 150 c CB 0.253 42.456 42.510 -0.512 0.000 1.601 150 c HN 0.705 nan 8.230 nan 0.000 0.494 151 F N 1.287 120.948 119.950 -0.481 0.000 2.370 151 F HA 0.649 5.179 4.527 0.004 0.000 0.324 151 F C 0.828 176.559 175.800 -0.116 0.000 1.116 151 F CA -1.201 56.701 58.000 -0.164 0.000 1.123 151 F CB 0.690 39.636 39.000 -0.089 0.000 1.238 151 F HN 0.454 nan 8.300 nan 0.000 0.536 152 I N 2.146 122.819 120.570 0.171 0.000 2.452 152 I HA 0.105 4.278 4.170 0.004 0.000 0.287 152 I C 0.530 176.645 176.117 -0.003 0.000 1.079 152 I CA 0.433 61.714 61.300 -0.031 0.000 1.387 152 I CB 0.647 38.527 38.000 -0.199 0.000 1.404 152 I HN 0.678 nan 8.210 nan 0.000 0.522 153 Q N 3.052 122.831 119.800 -0.036 0.000 2.288 153 Q HA 0.150 4.493 4.340 0.004 0.000 0.256 153 Q C 0.196 176.219 176.000 0.040 0.000 0.835 153 Q CA 0.005 55.830 55.803 0.037 0.000 0.958 153 Q CB 0.625 29.384 28.738 0.034 0.000 1.125 153 Q HN 0.534 nan 8.270 nan 0.000 0.513 154 N N 0.034 118.705 118.700 -0.049 0.000 2.621 154 N HA 0.114 4.856 4.740 0.004 0.000 0.237 154 N C -0.658 174.812 175.510 -0.065 0.000 0.997 154 N CA -0.147 52.895 53.050 -0.012 0.000 0.918 154 N CB 0.401 38.874 38.487 -0.023 0.000 1.122 154 N HN 0.070 nan 8.380 nan 0.000 0.510 155 Y N 0.803 121.098 120.300 -0.008 0.000 2.583 155 Y HA 0.063 4.615 4.550 0.004 0.000 0.293 155 Y C 1.458 177.334 175.900 -0.040 0.000 1.157 155 Y CA 0.535 58.620 58.100 -0.024 0.000 1.315 155 Y CB 0.480 38.907 38.460 -0.055 0.000 1.021 155 Y HN 0.483 nan 8.280 nan 0.000 0.536 156 E N -0.326 119.917 120.200 0.071 0.000 2.482 156 E HA -0.089 4.264 4.350 0.004 0.000 0.196 156 E C 0.001 176.621 176.600 0.033 0.000 1.047 156 E CA 0.493 56.915 56.400 0.038 0.000 0.869 156 E CB -0.060 29.655 29.700 0.026 0.000 0.836 156 E HN 0.314 nan 8.360 nan 0.000 0.520 157 D N 0.928 121.334 120.400 0.009 0.000 2.485 157 D HA 0.029 4.672 4.640 0.004 0.000 0.229 157 D C 0.982 177.283 176.300 0.003 0.000 1.101 157 D CA -0.355 53.646 54.000 0.001 0.000 0.906 157 D CB 1.006 41.791 40.800 -0.025 0.000 1.019 157 D HN -0.285 nan 8.370 nan 0.000 0.516 158 Q N 1.811 121.642 119.800 0.051 0.000 2.181 158 Q HA -0.137 4.205 4.340 0.004 0.000 0.205 158 Q C 1.360 177.384 176.000 0.040 0.000 0.980 158 Q CA 1.885 57.738 55.803 0.084 0.000 0.862 158 Q CB -0.249 28.568 28.738 0.131 0.000 0.905 158 Q HN 0.455 nan 8.270 nan 0.000 0.429 159 T N 0.192 114.755 114.554 0.015 0.000 2.788 159 T HA -0.198 4.155 4.350 0.004 0.000 0.268 159 T C 1.543 176.217 174.700 -0.044 0.000 1.044 159 T CA 1.501 63.595 62.100 -0.010 0.000 1.139 159 T CB -0.190 68.669 68.868 -0.014 0.000 0.867 159 T HN 0.491 nan 8.240 nan 0.000 0.454 160 Q N 0.494 120.261 119.800 -0.055 0.000 2.123 160 Q HA -0.064 4.279 4.340 0.004 0.000 0.199 160 Q C 2.292 178.242 176.000 -0.083 0.000 0.966 160 Q CA 0.877 56.630 55.803 -0.084 0.000 0.845 160 Q CB -0.113 28.568 28.738 -0.095 0.000 0.907 160 Q HN 0.343 nan 8.270 nan 0.000 0.439 161 V N 1.258 121.120 119.914 -0.087 0.000 2.469 161 V HA -0.259 3.864 4.120 0.004 0.000 0.251 161 V C 1.707 177.871 176.094 0.117 0.000 1.064 161 V CA 2.215 64.481 62.300 -0.057 0.000 1.066 161 V CB -0.390 31.396 31.823 -0.062 0.000 0.667 161 V HN 0.397 nan 8.190 nan 0.000 0.461 162 E N -0.771 119.466 120.200 0.061 0.000 2.166 162 E HA -0.087 4.265 4.350 0.004 0.000 0.192 162 E C 1.621 178.219 176.600 -0.002 0.000 0.967 162 E CA 0.877 57.328 56.400 0.085 0.000 0.840 162 E CB 0.026 29.766 29.700 0.067 0.000 0.795 162 E HN 0.526 nan 8.360 nan 0.000 0.470 163 D N -0.497 119.805 120.400 -0.164 0.000 2.355 163 D HA 0.052 4.695 4.640 0.004 0.000 0.206 163 D C 0.349 176.480 176.300 -0.282 0.000 1.010 163 D CA 0.229 53.885 54.000 -0.574 0.000 0.875 163 D CB 0.203 40.727 40.800 -0.459 0.000 0.966 163 D HN 0.062 nan 8.370 nan 0.000 0.512 164 c N 0.388 118.973 118.600 -0.025 0.000 2.352 164 c HA 0.395 4.968 4.570 0.004 0.000 0.387 164 c C -0.016 174.300 174.090 0.376 0.000 1.294 164 c CA -0.896 55.519 56.329 0.144 0.000 2.137 164 c CB 0.351 42.869 42.510 0.013 0.000 2.146 164 c HN 0.212 nan 8.230 nan 0.000 0.559 165 W N 1.162 122.506 121.300 0.073 0.000 2.376 165 W HA 0.638 5.301 4.660 0.005 0.000 0.322 165 W C 0.121 176.753 176.519 0.189 0.000 1.160 165 W CA -0.658 56.788 57.345 0.169 0.000 1.218 165 W CB -0.133 29.487 29.460 0.266 0.000 1.205 165 W HN 0.411 nan 8.180 nan 0.000 0.559 166 L N 2.196 123.561 121.223 0.238 0.000 2.479 166 L HA 0.663 5.005 4.340 0.004 0.000 0.248 166 L C 1.355 178.339 176.870 0.190 0.000 1.205 166 L CA 0.570 55.455 54.840 0.075 0.000 0.817 166 L CB -0.089 41.824 42.059 -0.244 0.000 1.162 166 L HN 0.721 nan 8.230 nan 0.000 0.486 167 G N 0.687 109.517 108.800 0.050 0.000 2.584 167 G HA2 -0.147 3.816 3.960 0.004 0.000 0.229 167 G HA3 -0.147 3.816 3.960 0.004 0.000 0.229 167 G C -1.227 173.602 174.900 -0.119 0.000 1.320 167 G CA 0.068 45.199 45.100 0.051 0.000 0.891 167 G HN 0.968 nan 8.290 nan 0.000 0.573 168 D N -2.668 117.694 120.400 -0.062 0.000 3.057 168 D HA 0.352 4.994 4.640 0.004 0.000 0.328 168 D C 0.904 177.292 176.300 0.146 0.000 1.317 168 D CA -0.088 53.691 54.000 -0.367 0.000 0.973 168 D CB -0.396 40.274 40.800 -0.216 0.000 1.424 168 D HN 0.299 nan 8.370 nan 0.000 0.569 169 N N -0.984 117.802 118.700 0.143 0.000 2.457 169 N HA -0.029 4.713 4.740 0.004 0.000 0.180 169 N C 1.036 176.578 175.510 0.053 0.000 1.050 169 N CA 1.001 54.183 53.050 0.220 0.000 0.906 169 N CB -0.018 38.576 38.487 0.179 0.000 0.968 169 N HN 0.440 nan 8.380 nan 0.000 0.445 170 T N 0.385 114.905 114.554 -0.056 0.000 2.852 170 T HA 0.076 4.428 4.350 0.004 0.000 0.256 170 T C 0.879 175.425 174.700 -0.256 0.000 1.038 170 T CA 0.587 62.525 62.100 -0.269 0.000 1.141 170 T CB 0.431 68.868 68.868 -0.718 0.000 0.869 170 T HN -0.114 nan 8.240 nan 0.000 0.439 171 V N 2.821 122.637 119.914 -0.163 0.000 2.447 171 V HA 0.469 4.592 4.120 0.004 0.000 0.292 171 V C -0.280 175.788 176.094 -0.042 0.000 1.021 171 V CA -1.059 61.110 62.300 -0.217 0.000 0.850 171 V CB 1.584 33.100 31.823 -0.511 0.000 1.005 171 V HN 0.456 nan 8.190 nan 0.000 0.426 172 S N 5.630 121.370 115.700 0.067 0.000 2.654 172 S HA 0.794 5.266 4.470 0.004 0.000 0.283 172 S C -0.507 174.171 174.600 0.130 0.000 1.180 172 S CA -0.791 57.567 58.200 0.263 0.000 1.021 172 S CB 1.638 65.106 63.200 0.448 0.000 1.018 172 S HN 0.519 nan 8.310 nan 0.000 0.532 173 L N 1.301 122.608 121.223 0.141 0.000 2.502 173 L HA 0.385 4.728 4.340 0.004 0.000 0.247 173 L C -2.741 173.917 176.870 -0.354 0.000 1.180 173 L CA -2.041 52.757 54.840 -0.070 0.000 0.956 173 L CB 0.910 42.818 42.059 -0.252 0.000 1.282 173 L HN 0.395 nan 8.230 nan 0.000 0.470 174 P HA -0.087 nan 4.420 nan 0.000 0.256 174 P C -0.462 176.375 177.300 -0.771 0.000 1.173 174 P CA 0.356 62.535 63.100 -1.535 0.000 0.768 174 P CB 0.380 31.403 31.700 -1.128 0.000 0.758 175 D N 3.485 123.242 120.400 -1.072 0.000 2.325 175 D HA 0.146 4.788 4.640 0.004 0.000 0.251 175 D C -0.034 176.260 176.300 -0.009 0.000 1.196 175 D CA -0.181 53.657 54.000 -0.270 0.000 0.866 175 D CB 0.132 40.895 40.800 -0.061 0.000 1.101 175 D HN 0.209 nan 8.370 nan 0.000 0.476 176 L N 3.219 124.323 121.223 -0.198 0.000 2.490 176 L HA 0.048 4.391 4.340 0.004 0.000 0.274 176 L C 0.732 177.253 176.870 -0.581 0.000 1.201 176 L CA 0.111 54.603 54.840 -0.580 0.000 0.869 176 L CB 0.462 42.134 42.059 -0.646 0.000 1.123 176 L HN 0.470 nan 8.230 nan 0.000 0.484 177 D N 2.001 121.976 120.400 -0.708 0.000 2.508 177 D HA -0.007 4.636 4.640 0.004 0.000 0.224 177 D C 1.220 177.273 176.300 -0.411 0.000 1.171 177 D CA -0.147 53.370 54.000 -0.805 0.000 1.006 177 D CB 0.586 41.026 40.800 -0.601 0.000 1.073 177 D HN 0.592 nan 8.370 nan 0.000 0.513 178 T N -1.068 113.279 114.554 -0.345 0.000 3.163 178 T HA -0.124 4.229 4.350 0.004 0.000 0.260 178 T C 1.636 176.312 174.700 -0.039 0.000 1.156 178 T CA 0.897 62.861 62.100 -0.227 0.000 1.072 178 T CB -0.363 68.154 68.868 -0.585 0.000 0.937 178 T HN 0.319 nan 8.240 nan 0.000 0.528 179 T N -1.375 113.153 114.554 -0.044 0.000 3.088 179 T HA 0.185 4.538 4.350 0.004 0.000 0.259 179 T C 0.668 175.368 174.700 0.000 0.000 1.122 179 T CA -0.120 61.990 62.100 0.017 0.000 1.095 179 T CB -0.256 68.640 68.868 0.046 0.000 0.930 179 T HN 0.344 nan 8.240 nan 0.000 0.508 180 K N 1.811 122.188 120.400 -0.038 0.000 2.276 180 K HA 0.198 4.520 4.320 0.004 0.000 0.283 180 K C 0.246 176.836 176.600 -0.016 0.000 1.044 180 K CA -0.529 55.736 56.287 -0.036 0.000 0.944 180 K CB 1.094 33.552 32.500 -0.070 0.000 1.012 180 K HN -0.024 nan 8.250 nan 0.000 0.472 181 D N 1.505 121.899 120.400 -0.010 0.000 2.133 181 D HA -0.175 4.467 4.640 0.004 0.000 0.195 181 D C 1.790 178.087 176.300 -0.004 0.000 0.997 181 D CA 1.452 55.447 54.000 -0.009 0.000 0.840 181 D CB -0.060 40.741 40.800 0.001 0.000 0.947 181 D HN 0.454 nan 8.370 nan 0.000 0.452 182 V N -0.995 118.931 119.914 0.019 0.000 2.407 182 V HA -0.198 3.925 4.120 0.004 0.000 0.248 182 V C 2.440 178.600 176.094 0.109 0.000 1.055 182 V CA 1.261 63.607 62.300 0.076 0.000 1.049 182 V CB -1.076 30.822 31.823 0.126 0.000 0.662 182 V HN 0.019 nan 8.190 nan 0.000 0.455 183 V N 0.518 120.478 119.914 0.077 0.000 2.307 183 V HA -0.212 3.911 4.120 0.004 0.000 0.245 183 V C 2.761 178.899 176.094 0.073 0.000 1.045 183 V CA 2.463 64.785 62.300 0.036 0.000 1.024 183 V CB -0.899 30.849 31.823 -0.125 0.000 0.651 183 V HN 0.519 nan 8.190 nan 0.000 0.449 184 K N 0.555 120.951 120.400 -0.007 0.000 2.034 184 K HA -0.231 4.092 4.320 0.004 0.000 0.214 184 K C 2.053 178.328 176.600 -0.542 0.000 1.051 184 K CA 2.012 58.068 56.287 -0.385 0.000 0.931 184 K CB -0.421 31.801 32.500 -0.463 0.000 0.715 184 K HN 0.419 nan 8.250 nan 0.000 0.446 185 N N 0.875 119.452 118.700 -0.205 0.000 2.120 185 N HA -0.188 4.555 4.740 0.004 0.000 0.188 185 N C 1.814 177.368 175.510 0.074 0.000 1.024 185 N CA 1.247 54.271 53.050 -0.043 0.000 0.852 185 N CB -0.247 38.255 38.487 0.025 0.000 1.003 185 N HN 0.222 nan 8.380 nan 0.000 0.424 186 E N 0.158 120.406 120.200 0.081 0.000 2.072 186 E HA -0.098 4.254 4.350 0.004 0.000 0.191 186 E C 1.845 178.602 176.600 0.261 0.000 0.985 186 E CA 1.212 57.667 56.400 0.093 0.000 0.801 186 E CB -0.393 29.273 29.700 -0.056 0.000 0.750 186 E HN 0.457 nan 8.360 nan 0.000 0.452 187 W N -0.798 120.679 121.300 0.296 0.000 2.388 187 W HA -0.175 4.488 4.660 0.005 0.000 0.294 187 W C 1.763 178.598 176.519 0.528 0.000 1.212 187 W CA 0.499 58.128 57.345 0.473 0.000 1.271 187 W CB -0.111 29.700 29.460 0.586 0.000 1.126 187 W HN 0.150 nan 8.180 nan 0.000 0.535 188 Y N 0.481 121.033 120.300 0.420 0.000 2.200 188 Y HA -0.208 4.345 4.550 0.006 0.000 0.290 188 Y C 2.102 178.090 175.900 0.147 0.000 1.137 188 Y CA 0.701 58.899 58.100 0.163 0.000 1.163 188 Y CB -1.488 37.014 38.460 0.070 0.000 0.988 188 Y HN -0.049 nan 8.280 nan 0.000 0.518 189 D N -1.169 119.446 120.400 0.358 0.000 2.117 189 D HA -0.210 4.433 4.640 0.004 0.000 0.197 189 D C 2.006 178.483 176.300 0.295 0.000 0.987 189 D CA 1.112 55.268 54.000 0.260 0.000 0.829 189 D CB -0.842 40.096 40.800 0.231 0.000 0.961 189 D HN 0.428 nan 8.370 nan 0.000 0.460 190 W N 1.531 122.974 121.300 0.239 0.000 2.333 190 W HA -0.222 4.441 4.660 0.005 0.000 0.316 190 W C 2.293 178.908 176.519 0.159 0.000 1.215 190 W CA 1.594 59.066 57.345 0.212 0.000 1.278 190 W CB -0.655 28.945 29.460 0.233 0.000 1.154 190 W HN -0.143 nan 8.180 nan 0.000 0.486 191 V N 1.274 121.317 119.914 0.215 0.000 2.427 191 V HA -0.096 4.027 4.120 0.004 0.000 0.248 191 V C 2.236 178.168 176.094 -0.270 0.000 1.051 191 V CA 2.476 64.646 62.300 -0.218 0.000 1.048 191 V CB -1.285 30.365 31.823 -0.289 0.000 0.666 191 V HN 0.338 nan 8.190 nan 0.000 0.456 192 G N -1.179 107.539 108.800 -0.137 0.000 2.446 192 G HA2 -0.346 3.617 3.960 0.004 0.000 0.217 192 G HA3 -0.346 3.617 3.960 0.004 0.000 0.217 192 G C 1.920 176.743 174.900 -0.128 0.000 1.168 192 G CA 1.328 46.360 45.100 -0.113 0.000 0.771 192 G HN 0.544 nan 8.290 nan 0.000 0.551 193 S N -0.221 115.404 115.700 -0.124 0.000 2.368 193 S HA -0.081 4.392 4.470 0.004 0.000 0.225 193 S C 2.334 176.802 174.600 -0.219 0.000 1.030 193 S CA 1.424 59.550 58.200 -0.125 0.000 0.999 193 S CB -0.277 62.909 63.200 -0.023 0.000 0.844 193 S HN 0.270 nan 8.310 nan 0.000 0.459 194 L N 1.383 122.372 121.223 -0.391 0.000 2.056 194 L HA 0.024 4.367 4.340 0.004 0.000 0.207 194 L C 2.272 179.059 176.870 -0.138 0.000 1.078 194 L CA 1.584 56.225 54.840 -0.332 0.000 0.749 194 L CB -0.610 40.997 42.059 -0.754 0.000 0.901 194 L HN 0.200 nan 8.230 nan 0.000 0.433 195 V N -0.350 119.458 119.914 -0.177 0.000 2.307 195 V HA -0.257 3.866 4.120 0.004 0.000 0.245 195 V C 2.745 178.800 176.094 -0.066 0.000 1.045 195 V CA 1.839 64.087 62.300 -0.086 0.000 1.024 195 V CB -0.820 30.945 31.823 -0.098 0.000 0.651 195 V HN 0.755 nan 8.190 nan 0.000 0.449 196 S N 0.494 116.134 115.700 -0.100 0.000 2.387 196 S HA -0.170 4.303 4.470 0.004 0.000 0.226 196 S C 1.766 176.277 174.600 -0.148 0.000 1.026 196 S CA 1.380 59.524 58.200 -0.093 0.000 0.972 196 S CB -0.618 62.532 63.200 -0.084 0.000 0.814 196 S HN 0.574 nan 8.310 nan 0.000 0.477 197 N N 1.293 119.841 118.700 -0.254 0.000 2.166 197 N HA -0.026 4.716 4.740 0.004 0.000 0.186 197 N C 0.641 175.789 175.510 -0.604 0.000 1.019 197 N CA 1.339 54.101 53.050 -0.481 0.000 0.856 197 N CB -0.528 37.507 38.487 -0.753 0.000 0.993 197 N HN 0.621 nan 8.380 nan 0.000 0.426 198 Y N 0.062 120.318 120.300 -0.073 0.000 2.507 198 Y HA 0.311 4.863 4.550 0.004 0.000 0.254 198 Y C 0.485 176.364 175.900 -0.034 0.000 1.171 198 Y CA -0.537 57.516 58.100 -0.079 0.000 1.238 198 Y CB -0.081 38.299 38.460 -0.133 0.000 1.148 198 Y HN -0.214 nan 8.280 nan 0.000 0.525 199 S N 0.980 116.720 115.700 0.068 0.000 3.628 199 S HA -0.205 4.267 4.470 0.004 0.000 0.373 199 S C 0.081 174.791 174.600 0.183 0.000 0.968 199 S CA 0.178 58.450 58.200 0.121 0.000 1.215 199 S CB -1.969 61.347 63.200 0.193 0.000 0.912 199 S HN 0.382 nan 8.310 nan 0.000 0.495 200 I N 1.428 122.067 120.570 0.116 0.000 2.474 200 I HA 0.135 4.307 4.170 0.004 0.000 0.287 200 I C 1.310 177.499 176.117 0.119 0.000 1.048 200 I CA -0.204 61.169 61.300 0.122 0.000 1.383 200 I CB 0.685 38.729 38.000 0.073 0.000 1.412 200 I HN 0.189 nan 8.210 nan 0.000 0.531 201 D N 4.351 124.858 120.400 0.179 0.000 2.327 201 D HA 0.157 4.799 4.640 0.004 0.000 0.205 201 D C 0.684 177.204 176.300 0.368 0.000 0.989 201 D CA 0.477 54.541 54.000 0.106 0.000 0.873 201 D CB 0.843 41.542 40.800 -0.168 0.000 0.955 201 D HN 0.727 nan 8.370 nan 0.000 0.515 202 G N -0.046 108.962 108.800 0.347 0.000 2.576 202 G HA2 0.550 4.513 3.960 0.004 0.000 0.290 202 G HA3 0.550 4.513 3.960 0.004 0.000 0.290 202 G C -1.845 172.982 174.900 -0.121 0.000 1.442 202 G CA -0.694 44.441 45.100 0.059 0.000 0.792 202 G HN -0.004 nan 8.290 nan 0.000 0.491 203 L N 0.568 121.615 121.223 -0.294 0.000 2.381 203 L HA 0.652 4.994 4.340 0.004 0.000 0.268 203 L C -0.026 176.562 176.870 -0.469 0.000 0.997 203 L CA -1.120 53.561 54.840 -0.266 0.000 0.818 203 L CB 2.401 44.382 42.059 -0.131 0.000 1.310 203 L HN 0.437 nan 8.230 nan 0.000 0.416 204 R N 3.529 123.711 120.500 -0.529 0.000 2.255 204 R HA 0.541 4.883 4.340 0.004 0.000 0.326 204 R C -1.209 174.812 176.300 -0.464 0.000 0.986 204 R CA -0.443 55.208 56.100 -0.749 0.000 0.847 204 R CB 0.772 30.202 30.300 -1.450 0.000 1.111 204 R HN 0.597 nan 8.270 nan 0.000 0.452 205 I N 3.488 123.796 120.570 -0.437 0.000 2.336 205 I HA 0.127 4.300 4.170 0.004 0.000 0.292 205 I C 0.369 176.298 176.117 -0.313 0.000 0.991 205 I CA -0.716 60.385 61.300 -0.332 0.000 1.227 205 I CB 1.518 39.249 38.000 -0.449 0.000 1.366 205 I HN 0.506 nan 8.210 nan 0.000 0.466 206 D N 4.011 124.322 120.400 -0.148 0.000 2.344 206 D HA 0.138 4.780 4.640 0.004 0.000 0.244 206 D C 0.487 176.744 176.300 -0.072 0.000 1.134 206 D CA 0.492 54.457 54.000 -0.059 0.000 0.930 206 D CB 0.736 41.601 40.800 0.108 0.000 1.175 206 D HN 0.783 nan 8.370 nan 0.000 0.437 207 T N -0.700 113.848 114.554 -0.011 0.000 3.795 207 T HA -0.195 4.157 4.350 0.004 0.000 0.370 207 T C 1.164 175.925 174.700 0.102 0.000 0.761 207 T CA 0.574 62.761 62.100 0.145 0.000 1.923 207 T CB -2.312 66.711 68.868 0.259 0.000 1.795 207 T HN 0.199 nan 8.240 nan 0.000 0.762 208 V N 1.199 121.020 119.914 -0.156 0.000 2.427 208 V HA -0.181 3.942 4.120 0.004 0.000 0.248 208 V C 2.697 178.729 176.094 -0.104 0.000 1.051 208 V CA 2.191 64.306 62.300 -0.308 0.000 1.048 208 V CB -0.484 30.858 31.823 -0.802 0.000 0.666 208 V HN 0.969 nan 8.190 nan 0.000 0.456 209 K N -0.860 119.368 120.400 -0.287 0.000 2.442 209 K HA -0.150 4.173 4.320 0.004 0.000 0.198 209 K C 1.543 178.101 176.600 -0.070 0.000 1.042 209 K CA 1.365 57.507 56.287 -0.241 0.000 0.958 209 K CB -0.272 32.106 32.500 -0.204 0.000 0.766 209 K HN 0.508 nan 8.250 nan 0.000 0.474 210 H N 0.379 119.538 119.070 0.149 0.000 2.539 210 H HA 0.196 4.754 4.556 0.004 0.000 0.269 210 H C -0.286 175.116 175.328 0.124 0.000 0.980 210 H CA 0.069 56.200 56.048 0.139 0.000 1.152 210 H CB 0.659 30.496 29.762 0.125 0.000 1.407 210 H HN -0.039 nan 8.280 nan 0.000 0.564 211 V N 3.474 123.543 119.914 0.258 0.000 2.540 211 V HA 0.068 4.190 4.120 0.004 0.000 0.302 211 V C 0.347 176.529 176.094 0.146 0.000 1.035 211 V CA -1.096 61.239 62.300 0.059 0.000 0.873 211 V CB 2.345 34.015 31.823 -0.255 0.000 0.992 211 V HN 0.260 nan 8.190 nan 0.000 0.428 212 Q N 4.580 124.406 119.800 0.042 0.000 2.349 212 Q HA 0.067 4.409 4.340 0.004 0.000 0.287 212 Q C 0.691 176.764 176.000 0.121 0.000 1.044 212 Q CA 0.389 56.249 55.803 0.095 0.000 0.918 212 Q CB 0.670 29.445 28.738 0.061 0.000 1.242 212 Q HN 0.705 nan 8.270 nan 0.000 0.405 213 K N 1.897 122.404 120.400 0.179 0.000 2.074 213 K HA -0.230 4.093 4.320 0.004 0.000 0.209 213 K C 1.210 177.925 176.600 0.191 0.000 1.048 213 K CA 2.132 58.561 56.287 0.237 0.000 0.926 213 K CB -0.112 32.415 32.500 0.044 0.000 0.713 213 K HN 0.836 nan 8.250 nan 0.000 0.444 214 D N -0.242 120.223 120.400 0.109 0.000 2.378 214 D HA -0.177 4.466 4.640 0.004 0.000 0.222 214 D C 1.500 177.866 176.300 0.110 0.000 0.980 214 D CA 0.474 54.533 54.000 0.098 0.000 0.907 214 D CB -0.333 40.510 40.800 0.072 0.000 0.899 214 D HN 0.240 nan 8.370 nan 0.000 0.527 215 F N -0.447 119.421 119.950 -0.137 0.000 2.293 215 F HA 0.081 4.611 4.527 0.005 0.000 0.297 215 F C 1.392 177.125 175.800 -0.112 0.000 1.089 215 F CA 0.704 58.569 58.000 -0.225 0.000 1.377 215 F CB -0.066 38.546 39.000 -0.647 0.000 1.051 215 F HN -0.083 nan 8.300 nan 0.000 0.511 216 W N 0.854 122.311 121.300 0.262 0.000 2.453 216 W HA 0.008 4.670 4.660 0.004 0.000 0.289 216 W C -0.589 175.947 176.519 0.028 0.000 1.215 216 W CA 0.428 57.869 57.345 0.160 0.000 1.297 216 W CB -1.873 27.686 29.460 0.165 0.000 1.113 216 W HN 0.009 nan 8.180 nan 0.000 0.551 217 P HA -0.164 nan 4.420 nan 0.000 0.215 217 P C 1.800 179.058 177.300 -0.069 0.000 1.153 217 P CA 2.536 65.679 63.100 0.071 0.000 0.853 217 P CB -0.437 31.292 31.700 0.048 0.000 0.788 218 G N -1.781 106.902 108.800 -0.195 0.000 2.432 218 G HA2 -0.291 3.671 3.960 0.004 0.000 0.219 218 G HA3 -0.291 3.671 3.960 0.004 0.000 0.219 218 G C 1.559 175.823 174.900 -1.059 0.000 1.135 218 G CA 0.477 45.213 45.100 -0.607 0.000 0.767 218 G HN 0.235 nan 8.290 nan 0.000 0.550 219 Y N 1.005 120.798 120.300 -0.845 0.000 2.184 219 Y HA -0.042 4.510 4.550 0.004 0.000 0.290 219 Y C 2.624 178.427 175.900 -0.161 0.000 1.129 219 Y CA 1.868 59.707 58.100 -0.435 0.000 1.144 219 Y CB -0.324 38.136 38.460 0.000 0.000 0.995 219 Y HN 0.299 nan 8.280 nan 0.000 0.513 220 N N -0.117 118.664 118.700 0.135 0.000 2.120 220 N HA -0.242 4.500 4.740 0.004 0.000 0.188 220 N C 2.072 177.535 175.510 -0.078 0.000 1.024 220 N CA 1.219 54.298 53.050 0.048 0.000 0.852 220 N CB -0.202 38.320 38.487 0.058 0.000 1.003 220 N HN 0.253 nan 8.380 nan 0.000 0.424 221 K N 0.406 120.730 120.400 -0.127 0.000 2.026 221 K HA -0.120 4.202 4.320 0.004 0.000 0.208 221 K C 1.914 178.411 176.600 -0.172 0.000 1.048 221 K CA 1.280 57.484 56.287 -0.137 0.000 0.929 221 K CB -0.177 32.238 32.500 -0.141 0.000 0.713 221 K HN 0.217 nan 8.250 nan 0.000 0.439 222 A N 1.095 123.748 122.820 -0.279 0.000 1.902 222 A HA -0.098 4.225 4.320 0.004 0.000 0.217 222 A C 2.311 179.775 177.584 -0.201 0.000 1.181 222 A CA 1.839 53.731 52.037 -0.241 0.000 0.623 222 A CB -0.737 18.080 19.000 -0.306 0.000 0.818 222 A HN 0.490 nan 8.150 nan 0.000 0.443 223 A N -1.550 121.124 122.820 -0.242 0.000 1.978 223 A HA 0.254 4.576 4.320 0.004 0.000 0.220 223 A C 2.246 179.763 177.584 -0.110 0.000 1.170 223 A CA 1.795 53.718 52.037 -0.190 0.000 0.636 223 A CB -1.235 17.661 19.000 -0.172 0.000 0.810 223 A HN 1.989 nan 8.150 nan 0.000 0.448 224 G N -1.927 106.820 108.800 -0.087 0.000 2.166 224 G HA2 -0.098 3.865 3.960 0.004 0.000 0.260 224 G HA3 -0.098 3.865 3.960 0.004 0.000 0.260 224 G C 0.405 175.297 174.900 -0.013 0.000 0.986 224 G CA 1.132 46.204 45.100 -0.048 0.000 0.683 224 G HN 2.023 nan 8.290 nan 0.000 0.527 225 V N -4.324 115.587 119.914 -0.005 0.000 3.206 225 V HA 0.785 4.907 4.120 0.004 0.000 0.305 225 V C 0.179 176.306 176.094 0.056 0.000 1.257 225 V CA -1.891 60.443 62.300 0.057 0.000 1.057 225 V CB 1.526 33.387 31.823 0.065 0.000 1.075 225 V HN 1.074 nan 8.190 nan 0.000 0.443 226 Y N 1.248 121.531 120.300 -0.027 0.000 2.717 226 Y HA 0.433 4.987 4.550 0.006 0.000 0.330 226 Y C 0.021 175.751 175.900 -0.284 0.000 1.217 226 Y CA 0.028 58.031 58.100 -0.162 0.000 1.506 226 Y CB 0.129 38.410 38.460 -0.297 0.000 1.268 226 Y HN 0.901 nan 8.280 nan 0.000 0.561 227 C N 8.615 127.411 119.300 -0.841 0.000 2.408 227 C HA 0.513 4.976 4.460 0.004 0.000 0.321 227 C C -0.141 174.188 174.990 -1.102 0.000 1.245 227 C CA -1.401 57.137 59.018 -0.799 0.000 1.523 227 C CB 0.171 27.693 27.740 -0.363 0.000 2.178 227 C HN 0.877 nan 8.230 nan 0.000 0.488 228 I N 3.049 123.024 120.570 -0.991 0.000 2.362 228 I HA 0.625 4.797 4.170 0.004 0.000 0.289 228 I C 0.404 176.179 176.117 -0.569 0.000 0.994 228 I CA 0.311 61.177 61.300 -0.724 0.000 1.158 228 I CB 0.989 38.646 38.000 -0.571 0.000 1.315 228 I HN 0.810 nan 8.210 nan 0.000 0.451 229 G N 5.564 114.083 108.800 -0.468 0.000 2.389 229 G HA2 0.232 4.195 3.960 0.004 0.000 0.328 229 G HA3 0.232 4.195 3.960 0.004 0.000 0.328 229 G C -0.843 173.835 174.900 -0.370 0.000 1.133 229 G CA -0.481 44.327 45.100 -0.488 0.000 0.891 229 G HN 0.676 nan 8.290 nan 0.000 0.485 230 E N 1.609 121.601 120.200 -0.347 0.000 2.070 230 E HA 0.255 4.607 4.350 0.004 0.000 0.282 230 E C -0.786 175.684 176.600 -0.217 0.000 1.104 230 E CA -0.251 56.028 56.400 -0.201 0.000 0.876 230 E CB 0.855 30.464 29.700 -0.152 0.000 1.055 230 E HN 0.081 nan 8.360 nan 0.000 0.401 231 V N 7.329 127.148 119.914 -0.158 0.000 2.293 231 V HA 0.155 4.278 4.120 0.004 0.000 0.275 231 V C 0.414 176.453 176.094 -0.092 0.000 1.021 231 V CA -0.545 61.623 62.300 -0.221 0.000 0.815 231 V CB 1.164 32.780 31.823 -0.345 0.000 1.025 231 V HN 0.686 nan 8.190 nan 0.000 0.448 232 L N 5.074 126.176 121.223 -0.203 0.000 2.395 232 L HA 0.433 4.775 4.340 0.004 0.000 0.268 232 L C -0.486 176.204 176.870 -0.301 0.000 1.223 232 L CA 0.517 55.079 54.840 -0.463 0.000 1.093 232 L CB -0.214 41.608 42.059 -0.394 0.000 1.349 232 L HN 0.678 nan 8.230 nan 0.000 0.427 233 D N 1.514 121.831 120.400 -0.139 0.000 2.878 233 D HA 0.125 4.767 4.640 0.004 0.000 0.211 233 D C 0.578 177.017 176.300 0.232 0.000 1.271 233 D CA -0.240 53.758 54.000 -0.004 0.000 0.845 233 D CB 2.118 42.910 40.800 -0.013 0.000 1.679 233 D HN 0.372 nan 8.370 nan 0.000 0.536 234 G N 1.899 110.843 108.800 0.240 0.000 2.598 234 G HA2 -0.091 3.871 3.960 0.004 0.000 0.215 234 G HA3 -0.091 3.871 3.960 0.004 0.000 0.215 234 G C 0.582 175.611 174.900 0.216 0.000 1.131 234 G CA 0.230 45.544 45.100 0.356 0.000 0.785 234 G HN 0.382 nan 8.290 nan 0.000 0.539 235 D N 0.418 120.906 120.400 0.148 0.000 2.347 235 D HA 0.218 4.860 4.640 0.004 0.000 0.235 235 D C -1.110 175.310 176.300 0.201 0.000 1.149 235 D CA -2.532 51.550 54.000 0.137 0.000 0.850 235 D CB 2.078 42.932 40.800 0.091 0.000 1.061 235 D HN 0.016 nan 8.370 nan 0.000 0.487 236 P HA -0.099 nan 4.420 nan 0.000 0.222 236 P C 0.900 178.290 177.300 0.150 0.000 1.147 236 P CA 0.609 63.806 63.100 0.162 0.000 0.790 236 P CB 0.248 32.022 31.700 0.124 0.000 0.780 237 A N -1.596 121.310 122.820 0.143 0.000 2.066 237 A HA -0.147 4.176 4.320 0.004 0.000 0.218 237 A C 2.162 179.847 177.584 0.168 0.000 1.157 237 A CA 0.838 52.949 52.037 0.123 0.000 0.670 237 A CB -1.393 17.667 19.000 0.100 0.000 0.804 237 A HN 0.176 nan 8.150 nan 0.000 0.453 238 Y N -0.257 120.098 120.300 0.092 0.000 2.301 238 Y HA -0.016 4.537 4.550 0.005 0.000 0.295 238 Y C 2.589 178.620 175.900 0.217 0.000 1.126 238 Y CA 1.923 60.100 58.100 0.129 0.000 1.154 238 Y CB 0.030 38.561 38.460 0.118 0.000 1.075 238 Y HN 0.244 nan 8.280 nan 0.000 0.534 239 T N -0.657 114.110 114.554 0.355 0.000 2.851 239 T HA -0.151 4.201 4.350 0.004 0.000 0.262 239 T C 1.922 176.762 174.700 0.233 0.000 1.043 239 T CA 1.537 63.820 62.100 0.305 0.000 1.140 239 T CB -0.771 68.275 68.868 0.297 0.000 0.872 239 T HN 0.435 nan 8.240 nan 0.000 0.446 240 c N 1.560 120.258 118.600 0.164 0.000 2.435 240 c HA 0.030 4.602 4.570 0.004 0.000 0.279 240 c C -0.324 173.808 174.090 0.070 0.000 1.321 240 c CA 0.291 56.688 56.329 0.113 0.000 1.752 240 c CB -1.355 41.209 42.510 0.090 0.000 1.959 240 c HN 0.463 nan 8.230 nan 0.000 0.500 241 P HA -0.123 nan 4.420 nan 0.000 0.223 241 P C 0.743 177.962 177.300 -0.134 0.000 1.144 241 P CA 1.369 64.418 63.100 -0.085 0.000 0.783 241 P CB -0.274 31.323 31.700 -0.172 0.000 0.771 242 Y N -0.655 119.596 120.300 -0.081 0.000 2.509 242 Y HA -0.069 4.483 4.550 0.004 0.000 0.293 242 Y C 2.486 178.344 175.900 -0.071 0.000 1.133 242 Y CA 0.999 59.046 58.100 -0.088 0.000 1.283 242 Y CB -0.601 37.775 38.460 -0.140 0.000 1.001 242 Y HN 0.030 nan 8.280 nan 0.000 0.555 243 Q N 0.243 120.090 119.800 0.078 0.000 2.500 243 Q HA -0.145 4.197 4.340 0.004 0.000 0.213 243 Q C 1.042 177.056 176.000 0.023 0.000 0.974 243 Q CA 0.707 56.533 55.803 0.038 0.000 0.918 243 Q CB 0.022 28.786 28.738 0.043 0.000 0.980 243 Q HN 0.438 nan 8.270 nan 0.000 0.505 244 N N -0.580 118.122 118.700 0.004 0.000 2.467 244 N HA -0.060 4.682 4.740 0.004 0.000 0.184 244 N C 1.194 176.714 175.510 0.017 0.000 1.106 244 N CA 0.954 54.004 53.050 -0.001 0.000 0.892 244 N CB 0.937 39.407 38.487 -0.028 0.000 0.969 244 N HN 0.273 nan 8.380 nan 0.000 0.454 245 V N -3.416 116.523 119.914 0.041 0.000 3.556 245 V HA 0.464 4.586 4.120 0.004 0.000 0.287 245 V C 0.472 176.634 176.094 0.112 0.000 1.422 245 V CA -0.095 62.266 62.300 0.102 0.000 1.038 245 V CB 0.239 32.169 31.823 0.179 0.000 0.850 245 V HN -0.034 nan 8.190 nan 0.000 0.437 246 M N 0.186 119.809 119.600 0.038 0.000 2.520 246 M HA 0.464 4.947 4.480 0.004 0.000 0.283 246 M C -0.309 175.958 176.300 -0.055 0.000 1.237 246 M CA -0.442 54.838 55.300 -0.033 0.000 0.885 246 M CB 2.311 34.819 32.600 -0.153 0.000 1.727 246 M HN 0.013 nan 8.290 nan 0.000 0.468 247 D N 1.629 121.970 120.400 -0.098 0.000 2.123 247 D HA 0.039 4.681 4.640 0.004 0.000 0.196 247 D C 0.664 176.981 176.300 0.030 0.000 0.992 247 D CA 1.332 55.324 54.000 -0.014 0.000 0.833 247 D CB 0.130 40.958 40.800 0.047 0.000 0.954 247 D HN 0.689 nan 8.370 nan 0.000 0.455 248 G N -0.687 108.045 108.800 -0.114 0.000 2.672 248 G HA2 0.544 4.506 3.960 0.004 0.000 0.292 248 G HA3 0.544 4.506 3.960 0.004 0.000 0.292 248 G C -1.008 173.816 174.900 -0.127 0.000 1.375 248 G CA -0.452 44.634 45.100 -0.023 0.000 0.890 248 G HN 0.089 nan 8.290 nan 0.000 0.476 249 V N -1.382 118.504 119.914 -0.047 0.000 3.040 249 V HA 0.751 4.874 4.120 0.004 0.000 0.312 249 V C -0.044 176.048 176.094 -0.005 0.000 1.115 249 V CA -1.299 60.956 62.300 -0.075 0.000 0.998 249 V CB 1.510 33.313 31.823 -0.033 0.000 1.042 249 V HN 0.741 nan 8.190 nan 0.000 0.433 250 L N 2.098 123.311 121.223 -0.016 0.000 2.456 250 L HA 0.322 4.665 4.340 0.004 0.000 0.272 250 L C 0.817 177.823 176.870 0.226 0.000 1.189 250 L CA -0.057 54.826 54.840 0.071 0.000 0.846 250 L CB 0.219 42.242 42.059 -0.060 0.000 1.111 250 L HN 0.774 nan 8.230 nan 0.000 0.475 251 N N 1.659 120.527 118.700 0.280 0.000 3.303 251 N HA -0.011 4.731 4.740 0.004 0.000 0.304 251 N C 0.732 176.314 175.510 0.119 0.000 1.302 251 N CA 0.134 53.298 53.050 0.190 0.000 1.213 251 N CB -0.082 38.483 38.487 0.130 0.000 1.481 251 N HN 0.436 nan 8.380 nan 0.000 0.546 252 Y N 1.047 121.513 120.300 0.276 0.000 2.207 252 Y HA -0.095 4.458 4.550 0.004 0.000 0.287 252 Y C -0.599 175.447 175.900 0.243 0.000 1.156 252 Y CA 1.321 59.568 58.100 0.245 0.000 1.182 252 Y CB -0.979 37.658 38.460 0.294 0.000 0.979 252 Y HN 0.410 nan 8.280 nan 0.000 0.521 253 P HA -0.235 nan 4.420 nan 0.000 0.216 253 P C 1.645 179.066 177.300 0.202 0.000 1.153 253 P CA 1.662 64.938 63.100 0.292 0.000 0.858 253 P CB 0.009 31.838 31.700 0.215 0.000 0.789 254 I N -2.347 118.293 120.570 0.116 0.000 2.353 254 I HA -0.204 3.968 4.170 0.004 0.000 0.248 254 I C 2.259 178.326 176.117 -0.083 0.000 1.119 254 I CA 1.207 62.531 61.300 0.041 0.000 1.417 254 I CB -1.297 36.757 38.000 0.090 0.000 1.078 254 I HN -0.019 nan 8.210 nan 0.000 0.421 255 Y N 2.094 122.179 120.300 -0.358 0.000 2.030 255 Y HA -0.371 4.181 4.550 0.004 0.000 0.272 255 Y C 2.582 178.262 175.900 -0.367 0.000 1.185 255 Y CA 1.995 59.725 58.100 -0.616 0.000 1.120 255 Y CB -1.135 36.718 38.460 -1.011 0.000 0.955 255 Y HN 0.136 nan 8.280 nan 0.000 0.495 256 Y N 0.374 120.489 120.300 -0.309 0.000 2.114 256 Y HA -0.151 4.401 4.550 0.004 0.000 0.284 256 Y C -0.007 175.710 175.900 -0.305 0.000 1.143 256 Y CA 1.897 59.766 58.100 -0.385 0.000 1.135 256 Y CB -2.299 36.101 38.460 -0.099 0.000 0.980 256 Y HN 0.216 nan 8.280 nan 0.000 0.499 257 P HA -0.134 nan 4.420 nan 0.000 0.221 257 P C 1.778 178.977 177.300 -0.169 0.000 1.150 257 P CA 1.124 64.171 63.100 -0.089 0.000 0.800 257 P CB 0.041 31.716 31.700 -0.042 0.000 0.787 258 L N -0.037 121.054 121.223 -0.220 0.000 2.027 258 L HA -0.106 4.237 4.340 0.004 0.000 0.206 258 L C 2.428 179.238 176.870 -0.100 0.000 1.074 258 L CA 1.553 56.255 54.840 -0.229 0.000 0.745 258 L CB -1.758 40.123 42.059 -0.296 0.000 0.898 258 L HN -0.155 nan 8.230 nan 0.000 0.433 259 L N 0.151 121.235 121.223 -0.232 0.000 2.012 259 L HA -0.230 4.112 4.340 0.004 0.000 0.210 259 L C 2.206 178.993 176.870 -0.138 0.000 1.073 259 L CA 1.904 56.644 54.840 -0.167 0.000 0.748 259 L CB -1.163 40.597 42.059 -0.497 0.000 0.891 259 L HN 0.364 nan 8.230 nan 0.000 0.431 260 N N 0.190 118.769 118.700 -0.201 0.000 2.166 260 N HA -0.120 4.622 4.740 0.004 0.000 0.186 260 N C 1.848 177.259 175.510 -0.164 0.000 1.019 260 N CA 1.493 54.439 53.050 -0.173 0.000 0.856 260 N CB -0.547 37.855 38.487 -0.142 0.000 0.993 260 N HN 0.560 nan 8.380 nan 0.000 0.426 261 A N -0.268 122.421 122.820 -0.219 0.000 1.908 261 A HA -0.083 4.240 4.320 0.004 0.000 0.218 261 A C 1.438 178.686 177.584 -0.560 0.000 1.181 261 A CA 1.235 53.009 52.037 -0.438 0.000 0.627 261 A CB -0.544 18.085 19.000 -0.618 0.000 0.818 261 A HN 0.273 nan 8.150 nan 0.000 0.445 262 F N -0.698 119.275 119.950 0.039 0.000 2.706 262 F HA 0.166 4.695 4.527 0.004 0.000 0.308 262 F C 1.893 177.870 175.800 0.293 0.000 1.095 262 F CA 0.559 58.662 58.000 0.172 0.000 1.244 262 F CB 0.364 39.462 39.000 0.163 0.000 1.063 262 F HN 0.281 nan 8.300 nan 0.000 0.582 263 K N 0.377 120.902 120.400 0.209 0.000 2.432 263 K HA 0.120 4.442 4.320 0.004 0.000 0.196 263 K C 0.476 177.067 176.600 -0.014 0.000 1.038 263 K CA 0.755 57.000 56.287 -0.069 0.000 0.986 263 K CB 0.083 32.389 32.500 -0.324 0.000 0.782 263 K HN 0.181 nan 8.250 nan 0.000 0.485 264 S N -0.652 115.066 115.700 0.030 0.000 2.588 264 S HA 0.109 4.582 4.470 0.004 0.000 0.269 264 S C 0.516 175.133 174.600 0.028 0.000 1.157 264 S CA -0.349 57.869 58.200 0.030 0.000 0.824 264 S CB 1.307 64.508 63.200 0.001 0.000 1.126 264 S HN 0.199 nan 8.310 nan 0.000 0.464 265 T N -0.854 113.721 114.554 0.036 0.000 3.163 265 T HA 0.070 4.423 4.350 0.004 0.000 0.260 265 T C 1.228 175.925 174.700 -0.006 0.000 1.156 265 T CA 0.990 63.108 62.100 0.029 0.000 1.072 265 T CB -0.699 68.195 68.868 0.042 0.000 0.937 265 T HN 1.187 nan 8.240 nan 0.000 0.528 266 S N -0.176 115.512 115.700 -0.021 0.000 2.601 266 S HA 0.520 4.993 4.470 0.004 0.000 0.244 266 S C 0.998 175.558 174.600 -0.068 0.000 1.001 266 S CA -0.517 57.658 58.200 -0.040 0.000 0.984 266 S CB -0.111 63.072 63.200 -0.029 0.000 0.842 266 S HN 0.605 nan 8.310 nan 0.000 0.474 267 G N 1.135 109.879 108.800 -0.094 0.000 2.594 267 G HA2 0.380 4.342 3.960 0.004 0.000 0.243 267 G HA3 0.380 4.342 3.960 0.004 0.000 0.243 267 G C -0.342 174.464 174.900 -0.157 0.000 1.229 267 G CA -0.438 44.582 45.100 -0.134 0.000 0.843 267 G HN 0.396 nan 8.290 nan 0.000 0.578 268 S N 1.143 116.753 115.700 -0.151 0.000 2.416 268 S HA 0.189 4.661 4.470 0.004 0.000 0.287 268 S C 1.601 176.101 174.600 -0.167 0.000 1.139 268 S CA -0.774 57.345 58.200 -0.136 0.000 1.058 268 S CB 0.302 63.443 63.200 -0.099 0.000 0.967 268 S HN 0.407 nan 8.310 nan 0.000 0.495 269 M N 3.236 122.735 119.600 -0.168 0.000 2.319 269 M HA -0.005 4.478 4.480 0.004 0.000 0.265 269 M C 1.188 177.444 176.300 -0.072 0.000 1.068 269 M CA 0.974 56.183 55.300 -0.153 0.000 1.118 269 M CB -1.240 31.274 32.600 -0.143 0.000 1.395 269 M HN 0.555 nan 8.290 nan 0.000 0.435 270 D N 1.090 121.436 120.400 -0.090 0.000 2.104 270 D HA -0.161 4.481 4.640 0.004 0.000 0.194 270 D C 1.557 177.868 176.300 0.018 0.000 0.994 270 D CA 1.281 55.245 54.000 -0.061 0.000 0.830 270 D CB -0.161 40.588 40.800 -0.085 0.000 0.959 270 D HN 0.277 nan 8.370 nan 0.000 0.452 271 D N -0.383 120.007 120.400 -0.016 0.000 2.183 271 D HA -0.080 4.562 4.640 0.004 0.000 0.203 271 D C 2.078 178.388 176.300 0.017 0.000 0.969 271 D CA 0.159 54.160 54.000 0.000 0.000 0.842 271 D CB -0.173 40.609 40.800 -0.031 0.000 0.957 271 D HN 0.118 nan 8.370 nan 0.000 0.484 272 L N -0.002 121.214 121.223 -0.012 0.000 2.027 272 L HA -0.152 4.191 4.340 0.004 0.000 0.206 272 L C 2.202 179.123 176.870 0.086 0.000 1.074 272 L CA 1.530 56.361 54.840 -0.015 0.000 0.745 272 L CB -1.025 40.973 42.059 -0.101 0.000 0.898 272 L HN 0.016 nan 8.230 nan 0.000 0.433 273 Y N 0.642 120.936 120.300 -0.009 0.000 2.114 273 Y HA -0.332 4.222 4.550 0.006 0.000 0.282 273 Y C 2.392 178.320 175.900 0.047 0.000 1.165 273 Y CA 2.346 60.465 58.100 0.033 0.000 1.148 273 Y CB -0.339 38.121 38.460 0.000 0.000 0.972 273 Y HN 0.382 nan 8.280 nan 0.000 0.504 274 N N -0.370 118.479 118.700 0.248 0.000 2.216 274 N HA -0.154 4.589 4.740 0.004 0.000 0.183 274 N C 1.815 177.374 175.510 0.082 0.000 1.017 274 N CA 1.510 54.662 53.050 0.169 0.000 0.861 274 N CB -0.511 38.058 38.487 0.138 0.000 0.986 274 N HN 0.422 nan 8.380 nan 0.000 0.428 275 M N 0.945 120.589 119.600 0.073 0.000 2.132 275 M HA 0.064 4.547 4.480 0.004 0.000 0.263 275 M C 1.716 178.056 176.300 0.066 0.000 1.065 275 M CA 1.095 56.435 55.300 0.067 0.000 1.122 275 M CB -0.359 32.281 32.600 0.067 0.000 1.365 275 M HN 0.030 nan 8.290 nan 0.000 0.411 276 I N 0.210 120.819 120.570 0.065 0.000 2.208 276 I HA -0.367 3.806 4.170 0.004 0.000 0.245 276 I C 1.902 178.033 176.117 0.023 0.000 1.097 276 I CA 1.206 62.551 61.300 0.074 0.000 1.363 276 I CB -0.814 37.242 38.000 0.094 0.000 1.051 276 I HN 0.351 nan 8.210 nan 0.000 0.413 277 N N 0.307 118.991 118.700 -0.028 0.000 2.188 277 N HA -0.124 4.618 4.740 0.004 0.000 0.184 277 N C 1.869 177.384 175.510 0.008 0.000 1.018 277 N CA 1.706 54.739 53.050 -0.029 0.000 0.858 277 N CB -0.566 37.885 38.487 -0.059 0.000 0.989 277 N HN 0.317 nan 8.380 nan 0.000 0.426 278 T N 0.941 115.512 114.554 0.029 0.000 2.684 278 T HA -0.064 4.288 4.350 0.004 0.000 0.267 278 T C 2.154 176.879 174.700 0.042 0.000 1.036 278 T CA 0.990 63.114 62.100 0.040 0.000 1.148 278 T CB -0.379 68.521 68.868 0.053 0.000 0.863 278 T HN -0.030 nan 8.240 nan 0.000 0.436 279 V N 1.640 121.586 119.914 0.053 0.000 2.343 279 V HA -0.178 3.945 4.120 0.004 0.000 0.247 279 V C 2.507 178.623 176.094 0.036 0.000 1.051 279 V CA 1.775 64.111 62.300 0.059 0.000 1.036 279 V CB -0.570 31.302 31.823 0.082 0.000 0.654 279 V HN 0.470 nan 8.190 nan 0.000 0.451 280 K N 0.046 120.459 120.400 0.022 0.000 2.032 280 K HA -0.207 4.116 4.320 0.004 0.000 0.209 280 K C 2.264 178.854 176.600 -0.018 0.000 1.048 280 K CA 2.176 58.460 56.287 -0.005 0.000 0.927 280 K CB -0.228 32.260 32.500 -0.020 0.000 0.712 280 K HN 0.439 nan 8.250 nan 0.000 0.441 281 S N 0.466 116.159 115.700 -0.012 0.000 2.395 281 S HA -0.049 4.424 4.470 0.004 0.000 0.225 281 S C 0.937 175.534 174.600 -0.004 0.000 1.027 281 S CA 1.266 59.456 58.200 -0.017 0.000 0.965 281 S CB 0.027 63.220 63.200 -0.011 0.000 0.812 281 S HN 0.404 nan 8.310 nan 0.000 0.482 282 D N -0.147 120.260 120.400 0.012 0.000 2.423 282 D HA 0.205 4.847 4.640 0.004 0.000 0.208 282 D C 0.109 176.424 176.300 0.025 0.000 1.068 282 D CA 0.031 54.042 54.000 0.018 0.000 0.860 282 D CB -0.011 40.806 40.800 0.029 0.000 0.992 282 D HN 0.266 nan 8.370 nan 0.000 0.504 283 c N 2.189 120.808 118.600 0.032 0.000 2.601 283 c HA 0.149 4.722 4.570 0.004 0.000 0.409 283 c C -0.665 173.439 174.090 0.024 0.000 1.293 283 c CA -1.114 55.237 56.329 0.038 0.000 2.101 283 c CB 1.251 43.794 42.510 0.055 0.000 2.639 283 c HN 0.187 nan 8.230 nan 0.000 0.592 284 P HA -0.123 nan 4.420 nan 0.000 0.216 284 P C 0.103 177.413 177.300 0.017 0.000 1.154 284 P CA 1.802 64.912 63.100 0.017 0.000 0.865 284 P CB 0.132 31.844 31.700 0.020 0.000 0.789 285 D N -2.543 117.874 120.400 0.028 0.000 2.318 285 D HA 0.054 4.697 4.640 0.004 0.000 0.233 285 D C 0.701 177.023 176.300 0.037 0.000 1.348 285 D CA -0.083 53.933 54.000 0.026 0.000 0.983 285 D CB 0.192 41.011 40.800 0.032 0.000 1.416 285 D HN -0.146 nan 8.370 nan 0.000 0.558 286 S N 1.059 116.775 115.700 0.027 0.000 2.440 286 S HA -0.206 4.267 4.470 0.004 0.000 0.238 286 S C 1.698 176.323 174.600 0.042 0.000 1.010 286 S CA 1.687 59.910 58.200 0.039 0.000 0.972 286 S CB -0.606 62.609 63.200 0.026 0.000 0.774 286 S HN 0.524 nan 8.310 nan 0.000 0.501 287 T N -0.860 113.711 114.554 0.029 0.000 3.148 287 T HA 0.305 4.658 4.350 0.004 0.000 0.253 287 T C 1.135 175.866 174.700 0.052 0.000 1.134 287 T CA 0.129 62.246 62.100 0.028 0.000 1.051 287 T CB -0.431 68.441 68.868 0.007 0.000 0.959 287 T HN 0.441 nan 8.240 nan 0.000 0.525 288 L N 0.485 121.752 121.223 0.074 0.000 2.857 288 L HA 0.471 4.813 4.340 0.004 0.000 0.249 288 L C 0.232 177.200 176.870 0.163 0.000 1.172 288 L CA -0.303 54.608 54.840 0.117 0.000 0.980 288 L CB 0.166 42.315 42.059 0.151 0.000 1.299 288 L HN 0.227 nan 8.230 nan 0.000 0.535 289 L N -0.391 120.905 121.223 0.122 0.000 2.439 289 L HA 0.500 4.843 4.340 0.004 0.000 0.259 289 L C 0.713 177.671 176.870 0.147 0.000 1.129 289 L CA -0.491 54.426 54.840 0.127 0.000 0.803 289 L CB 0.663 42.790 42.059 0.114 0.000 1.161 289 L HN -0.028 nan 8.230 nan 0.000 0.462 290 G N -0.187 108.706 108.800 0.155 0.000 2.384 290 G HA2 0.487 4.449 3.960 0.004 0.000 0.316 290 G HA3 0.487 4.449 3.960 0.004 0.000 0.316 290 G C -0.519 174.544 174.900 0.272 0.000 1.160 290 G CA -0.232 44.986 45.100 0.196 0.000 0.936 290 G HN 0.467 nan 8.290 nan 0.000 0.455 291 T N 2.313 117.017 114.554 0.249 0.000 2.817 291 T HA 0.596 4.949 4.350 0.004 0.000 0.293 291 T C -0.527 174.374 174.700 0.335 0.000 0.964 291 T CA 0.114 62.355 62.100 0.235 0.000 1.085 291 T CB 0.430 69.400 68.868 0.171 0.000 0.921 291 T HN 0.590 nan 8.240 nan 0.000 0.502 292 F N 0.188 120.206 119.950 0.114 0.000 2.668 292 F HA 0.716 5.245 4.527 0.003 0.000 0.309 292 F C -0.458 175.442 175.800 0.166 0.000 1.117 292 F CA -1.354 56.709 58.000 0.105 0.000 0.951 292 F CB 1.013 40.018 39.000 0.009 0.000 1.323 292 F HN 0.213 nan 8.300 nan 0.000 0.451 293 V N 0.280 120.351 119.914 0.261 0.000 3.398 293 V HA 0.390 4.513 4.120 0.004 0.000 0.298 293 V C -0.735 175.687 176.094 0.547 0.000 1.496 293 V CA 0.551 63.047 62.300 0.326 0.000 1.044 293 V CB 0.206 32.145 31.823 0.193 0.000 0.880 293 V HN 0.868 nan 8.190 nan 0.000 0.443 294 E N 1.383 121.904 120.200 0.535 0.000 2.321 294 E HA 0.511 4.864 4.350 0.004 0.000 0.278 294 E C -1.105 175.726 176.600 0.384 0.000 0.902 294 E CA -0.407 56.282 56.400 0.481 0.000 0.758 294 E CB 1.805 31.777 29.700 0.454 0.000 1.213 294 E HN 0.546 nan 8.360 nan 0.000 0.426 295 N N 0.601 119.454 118.700 0.255 0.000 3.378 295 N HA 0.110 4.852 4.740 0.004 0.000 0.294 295 N C -0.249 175.210 175.510 -0.085 0.000 1.544 295 N CA -0.495 52.502 53.050 -0.087 0.000 0.872 295 N CB 0.037 38.392 38.487 -0.219 0.000 1.670 295 N HN 0.524 nan 8.380 nan 0.000 0.551 296 H N -2.130 116.664 119.070 -0.461 0.000 2.533 296 H HA 0.379 4.938 4.556 0.004 0.000 0.271 296 H C -0.768 174.520 175.328 -0.067 0.000 1.000 296 H CA 0.142 56.062 56.048 -0.213 0.000 1.149 296 H CB -0.318 29.336 29.762 -0.180 0.000 1.375 296 H HN 0.529 nan 8.280 nan 0.000 0.582 297 D N 0.071 120.345 120.400 -0.209 0.000 2.469 297 D HA 0.155 4.798 4.640 0.004 0.000 0.215 297 D C -0.462 175.826 176.300 -0.020 0.000 1.154 297 D CA -0.032 53.836 54.000 -0.219 0.000 0.832 297 D CB 0.443 41.047 40.800 -0.326 0.000 1.008 297 D HN 0.361 nan 8.370 nan 0.000 0.506 298 N N -0.291 118.458 118.700 0.082 0.000 2.610 298 N HA 0.371 5.113 4.740 0.004 0.000 0.264 298 N C -2.858 172.790 175.510 0.229 0.000 1.348 298 N CA -1.351 51.817 53.050 0.198 0.000 0.819 298 N CB 2.315 40.990 38.487 0.312 0.000 1.521 298 N HN -0.302 nan 8.380 nan 0.000 0.497 299 P HA 0.105 nan 4.420 nan 0.000 0.269 299 P C -0.503 176.978 177.300 0.301 0.000 1.209 299 P CA 0.107 63.301 63.100 0.158 0.000 0.776 299 P CB 0.582 32.241 31.700 -0.069 0.000 0.876 300 R N 1.334 121.975 120.500 0.234 0.000 2.774 300 R HA 0.105 4.448 4.340 0.004 0.000 0.269 300 R C 1.215 177.760 176.300 0.409 0.000 1.068 300 R CA -0.257 56.045 56.100 0.336 0.000 1.180 300 R CB -0.174 30.285 30.300 0.265 0.000 1.077 300 R HN 0.456 nan 8.270 nan 0.000 0.513 301 F N 1.717 121.878 119.950 0.352 0.000 2.095 301 F HA -0.240 4.290 4.527 0.005 0.000 0.298 301 F C 2.054 178.053 175.800 0.332 0.000 1.104 301 F CA 2.226 60.451 58.000 0.375 0.000 1.232 301 F CB -0.228 38.938 39.000 0.277 0.000 0.987 301 F HN 0.637 nan 8.300 nan 0.000 0.475 302 A N -0.673 122.314 122.820 0.278 0.000 2.172 302 A HA -0.105 4.218 4.320 0.004 0.000 0.216 302 A C 2.243 179.788 177.584 -0.066 0.000 1.154 302 A CA 1.374 53.440 52.037 0.048 0.000 0.701 302 A CB -1.239 17.672 19.000 -0.148 0.000 0.789 302 A HN 0.523 nan 8.150 nan 0.000 0.465 303 S N -1.354 114.307 115.700 -0.065 0.000 2.423 303 S HA -0.156 4.316 4.470 0.004 0.000 0.231 303 S C 1.698 176.115 174.600 -0.304 0.000 1.014 303 S CA 1.285 59.365 58.200 -0.201 0.000 0.965 303 S CB -0.681 62.360 63.200 -0.264 0.000 0.785 303 S HN 0.591 nan 8.310 nan 0.000 0.495 304 Y N 1.544 121.748 120.300 -0.161 0.000 2.347 304 Y HA 0.346 4.899 4.550 0.005 0.000 0.294 304 Y C 1.451 177.237 175.900 -0.190 0.000 1.117 304 Y CA 0.807 58.791 58.100 -0.192 0.000 1.184 304 Y CB 0.008 38.292 38.460 -0.294 0.000 1.047 304 Y HN 0.384 nan 8.280 nan 0.000 0.546 305 T N -0.931 113.577 114.554 -0.077 0.000 3.159 305 T HA 0.207 4.559 4.350 0.004 0.000 0.343 305 T C -0.454 174.277 174.700 0.051 0.000 1.364 305 T CA -0.742 61.348 62.100 -0.016 0.000 1.102 305 T CB 0.628 69.496 68.868 0.000 0.000 1.263 305 T HN -0.058 nan 8.240 nan 0.000 0.477 306 N N 2.576 121.324 118.700 0.080 0.000 2.383 306 N HA 0.073 4.815 4.740 0.004 0.000 0.192 306 N C -0.074 175.646 175.510 0.351 0.000 1.141 306 N CA -0.014 53.130 53.050 0.157 0.000 0.851 306 N CB 0.182 38.718 38.487 0.081 0.000 0.976 306 N HN 0.658 nan 8.380 nan 0.000 0.465 307 D N 0.985 121.552 120.400 0.278 0.000 2.363 307 D HA -0.062 4.580 4.640 0.004 0.000 0.263 307 D C 1.296 177.755 176.300 0.265 0.000 1.258 307 D CA -0.141 54.004 54.000 0.242 0.000 0.907 307 D CB 0.761 41.682 40.800 0.201 0.000 1.107 307 D HN 0.036 nan 8.370 nan 0.000 0.495 308 I N 4.893 125.555 120.570 0.152 0.000 2.394 308 I HA -0.181 3.991 4.170 0.004 0.000 0.251 308 I C 2.147 178.279 176.117 0.025 0.000 1.136 308 I CA 1.285 62.579 61.300 -0.009 0.000 1.425 308 I CB 0.039 37.984 38.000 -0.090 0.000 1.079 308 I HN 0.529 nan 8.210 nan 0.000 0.425 309 A N 0.278 123.142 122.820 0.074 0.000 1.898 309 A HA -0.140 4.183 4.320 0.004 0.000 0.216 309 A C 2.262 179.910 177.584 0.106 0.000 1.181 309 A CA 1.674 53.756 52.037 0.075 0.000 0.620 309 A CB -0.933 18.121 19.000 0.090 0.000 0.819 309 A HN 0.471 nan 8.150 nan 0.000 0.442 310 L N -0.757 120.587 121.223 0.201 0.000 2.017 310 L HA -0.216 4.127 4.340 0.004 0.000 0.208 310 L C 3.127 180.081 176.870 0.140 0.000 1.073 310 L CA 1.154 56.175 54.840 0.302 0.000 0.745 310 L CB -0.666 41.676 42.059 0.472 0.000 0.894 310 L HN 0.442 nan 8.230 nan 0.000 0.432 311 A N 0.198 123.126 122.820 0.180 0.000 1.908 311 A HA -0.236 4.087 4.320 0.004 0.000 0.218 311 A C 2.331 179.795 177.584 -0.201 0.000 1.181 311 A CA 1.812 53.797 52.037 -0.088 0.000 0.627 311 A CB -0.398 18.677 19.000 0.125 0.000 0.818 311 A HN 0.324 nan 8.150 nan 0.000 0.445 312 K N -0.247 120.085 120.400 -0.113 0.000 2.063 312 K HA -0.143 4.179 4.320 0.004 0.000 0.208 312 K C 1.891 178.383 176.600 -0.180 0.000 1.048 312 K CA 1.455 57.671 56.287 -0.118 0.000 0.928 312 K CB -0.265 32.196 32.500 -0.065 0.000 0.713 312 K HN 0.498 nan 8.250 nan 0.000 0.442 313 N N 0.627 119.189 118.700 -0.231 0.000 2.106 313 N HA -0.150 4.593 4.740 0.004 0.000 0.188 313 N C 1.889 176.973 175.510 -0.710 0.000 1.029 313 N CA 1.026 53.829 53.050 -0.411 0.000 0.848 313 N CB -0.168 38.077 38.487 -0.403 0.000 1.007 313 N HN -0.011 nan 8.380 nan 0.000 0.423 314 V N 1.697 121.119 119.914 -0.820 0.000 2.343 314 V HA -0.163 3.960 4.120 0.004 0.000 0.247 314 V C 2.295 178.190 176.094 -0.331 0.000 1.051 314 V CA 1.946 63.801 62.300 -0.742 0.000 1.036 314 V CB -0.581 30.749 31.823 -0.821 0.000 0.654 314 V HN 0.280 nan 8.190 nan 0.000 0.451 315 A N -0.398 122.259 122.820 -0.273 0.000 1.930 315 A HA -0.014 4.308 4.320 0.004 0.000 0.217 315 A C 2.389 179.934 177.584 -0.064 0.000 1.175 315 A CA 1.942 53.915 52.037 -0.106 0.000 0.627 315 A CB -0.840 18.110 19.000 -0.084 0.000 0.815 315 A HN 0.752 nan 8.150 nan 0.000 0.443 316 A N -1.109 121.650 122.820 -0.101 0.000 1.898 316 A HA -0.034 4.289 4.320 0.004 0.000 0.216 316 A C 2.024 179.587 177.584 -0.035 0.000 1.181 316 A CA 1.496 53.493 52.037 -0.067 0.000 0.620 316 A CB -0.732 18.227 19.000 -0.067 0.000 0.819 316 A HN 0.635 nan 8.150 nan 0.000 0.442 317 F N 0.732 120.586 119.950 -0.160 0.000 2.065 317 F HA -0.221 4.310 4.527 0.006 0.000 0.298 317 F C 1.985 177.770 175.800 -0.024 0.000 1.112 317 F CA 2.050 59.998 58.000 -0.087 0.000 1.212 317 F CB -0.245 38.679 39.000 -0.127 0.000 0.975 317 F HN 0.189 nan 8.300 nan 0.000 0.476 318 I N -0.011 120.644 120.570 0.142 0.000 2.264 318 I HA -0.332 3.840 4.170 0.004 0.000 0.248 318 I C 2.286 178.414 176.117 0.019 0.000 1.111 318 I CA 1.534 62.908 61.300 0.123 0.000 1.382 318 I CB -0.446 37.655 38.000 0.169 0.000 1.060 318 I HN 0.181 nan 8.210 nan 0.000 0.418 319 I N -0.048 120.519 120.570 -0.005 0.000 2.353 319 I HA -0.217 3.956 4.170 0.004 0.000 0.248 319 I C 1.991 178.093 176.117 -0.025 0.000 1.119 319 I CA 1.207 62.503 61.300 -0.007 0.000 1.417 319 I CB -0.012 37.963 38.000 -0.043 0.000 1.078 319 I HN 0.156 nan 8.210 nan 0.000 0.421 320 L N -0.140 121.029 121.223 -0.090 0.000 2.567 320 L HA 0.080 4.423 4.340 0.004 0.000 0.225 320 L C 0.780 177.550 176.870 -0.168 0.000 1.119 320 L CA -0.246 54.559 54.840 -0.059 0.000 0.871 320 L CB -0.486 41.550 42.059 -0.039 0.000 1.036 320 L HN 0.213 nan 8.230 nan 0.000 0.459 321 N N 0.369 118.847 118.700 -0.370 0.000 2.371 321 N HA -0.025 4.718 4.740 0.004 0.000 0.243 321 N C -0.279 175.139 175.510 -0.152 0.000 1.287 321 N CA -0.124 52.668 53.050 -0.430 0.000 0.911 321 N CB 0.452 38.568 38.487 -0.619 0.000 1.142 321 N HN -0.069 nan 8.380 nan 0.000 0.451 322 D N 0.211 120.549 120.400 -0.103 0.000 2.478 322 D HA 0.352 4.994 4.640 0.004 0.000 0.234 322 D C 0.984 177.287 176.300 0.006 0.000 1.154 322 D CA 1.767 55.739 54.000 -0.046 0.000 0.874 322 D CB 0.094 40.883 40.800 -0.017 0.000 1.198 322 D HN 0.775 nan 8.370 nan 0.000 0.455 323 G N 0.393 109.213 108.800 0.034 0.000 2.548 323 G HA2 -0.174 3.789 3.960 0.004 0.000 0.208 323 G HA3 -0.174 3.789 3.960 0.004 0.000 0.208 323 G C -0.605 174.361 174.900 0.110 0.000 1.308 323 G CA -0.560 44.587 45.100 0.077 0.000 0.924 323 G HN 0.503 nan 8.290 nan 0.000 0.540 324 I N 2.135 122.793 120.570 0.148 0.000 2.321 324 I HA 0.349 4.521 4.170 0.004 0.000 0.291 324 I C -2.139 174.108 176.117 0.217 0.000 0.998 324 I CA -2.026 59.391 61.300 0.196 0.000 1.227 324 I CB 2.128 40.271 38.000 0.239 0.000 1.368 324 I HN 0.154 nan 8.210 nan 0.000 0.466 325 P HA 0.183 nan 4.420 nan 0.000 0.268 325 P C -0.773 176.722 177.300 0.325 0.000 1.204 325 P CA 0.316 63.563 63.100 0.245 0.000 0.768 325 P CB 0.439 32.274 31.700 0.226 0.000 0.842 326 I N 4.218 124.985 120.570 0.328 0.000 2.497 326 I HA 0.332 4.504 4.170 0.004 0.000 0.284 326 I C -0.427 175.865 176.117 0.291 0.000 1.060 326 I CA -0.586 60.909 61.300 0.325 0.000 1.071 326 I CB 1.396 39.595 38.000 0.331 0.000 1.216 326 I HN 0.071 nan 8.210 nan 0.000 0.442 327 I N 5.848 126.547 120.570 0.216 0.000 2.377 327 I HA 0.225 4.397 4.170 0.004 0.000 0.293 327 I C -0.593 175.498 176.117 -0.044 0.000 0.987 327 I CA -0.721 60.673 61.300 0.157 0.000 1.185 327 I CB 1.588 39.760 38.000 0.286 0.000 1.341 327 I HN 0.434 nan 8.210 nan 0.000 0.455 328 Y N 6.331 126.554 120.300 -0.127 0.000 2.350 328 Y HA 0.547 5.099 4.550 0.004 0.000 0.340 328 Y C 0.547 176.161 175.900 -0.476 0.000 1.006 328 Y CA -1.633 56.278 58.100 -0.316 0.000 1.166 328 Y CB 0.921 39.341 38.460 -0.065 0.000 1.168 328 Y HN 0.687 nan 8.280 nan 0.000 0.502 329 A N 4.560 126.752 122.820 -1.047 0.000 2.600 329 A HA 0.333 4.656 4.320 0.004 0.000 0.253 329 A C 1.450 178.570 177.584 -0.773 0.000 0.997 329 A CA 1.523 53.030 52.037 -0.883 0.000 0.820 329 A CB -1.246 17.349 19.000 -0.675 0.000 0.888 329 A HN 1.990 nan 8.150 nan 0.000 0.508 330 G N 1.199 109.707 108.800 -0.486 0.000 2.284 330 G HA2 -0.316 3.647 3.960 0.004 0.000 0.216 330 G HA3 -0.316 3.647 3.960 0.004 0.000 0.216 330 G C 1.155 175.802 174.900 -0.421 0.000 1.009 330 G CA 0.910 45.524 45.100 -0.809 0.000 0.625 330 G HN 0.966 nan 8.290 nan 0.000 0.501 331 Q N 0.698 120.375 119.800 -0.205 0.000 2.112 331 Q HA -0.182 4.160 4.340 0.004 0.000 0.206 331 Q C 2.396 178.445 176.000 0.080 0.000 0.987 331 Q CA 2.267 58.084 55.803 0.024 0.000 0.858 331 Q CB -0.183 28.602 28.738 0.080 0.000 0.905 331 Q HN 0.719 nan 8.270 nan 0.000 0.420 332 E N -0.532 119.714 120.200 0.077 0.000 2.418 332 E HA -0.169 4.184 4.350 0.004 0.000 0.197 332 E C 0.808 177.495 176.600 0.146 0.000 1.026 332 E CA 0.690 57.170 56.400 0.134 0.000 0.862 332 E CB 0.129 29.938 29.700 0.181 0.000 0.799 332 E HN 0.418 nan 8.360 nan 0.000 0.518 333 Q N 0.349 120.180 119.800 0.052 0.000 2.246 333 Q HA 0.068 4.411 4.340 0.004 0.000 0.202 333 Q C -0.319 175.813 176.000 0.221 0.000 0.883 333 Q CA -0.057 55.783 55.803 0.062 0.000 0.952 333 Q CB -0.655 28.001 28.738 -0.137 0.000 1.078 333 Q HN 0.548 nan 8.270 nan 0.000 0.493 334 H N -0.570 118.560 119.070 0.101 0.000 2.862 334 H HA -0.198 4.360 4.556 0.004 0.000 0.290 334 H C -0.768 174.725 175.328 0.276 0.000 1.211 334 H CA -0.294 55.864 56.048 0.182 0.000 1.140 334 H CB -0.544 29.317 29.762 0.164 0.000 1.341 334 H HN 0.153 nan 8.280 nan 0.000 0.392 335 Y N 0.010 120.355 120.300 0.076 0.000 2.683 335 Y HA 0.179 4.732 4.550 0.005 0.000 0.340 335 Y C 1.155 177.037 175.900 -0.029 0.000 1.245 335 Y CA 0.573 58.663 58.100 -0.017 0.000 1.485 335 Y CB 0.688 39.115 38.460 -0.054 0.000 1.328 335 Y HN 0.386 nan 8.280 nan 0.000 0.603 336 A N 2.119 124.966 122.820 0.043 0.000 2.605 336 A HA 0.422 4.745 4.320 0.004 0.000 0.292 336 A C 0.868 178.423 177.584 -0.047 0.000 1.055 336 A CA 0.153 52.175 52.037 -0.024 0.000 0.969 336 A CB -0.545 18.395 19.000 -0.100 0.000 1.236 336 A HN 0.811 nan 8.150 nan 0.000 0.534 337 G N 0.003 108.786 108.800 -0.029 0.000 2.491 337 G HA2 0.440 4.403 3.960 0.004 0.000 0.238 337 G HA3 0.440 4.403 3.960 0.004 0.000 0.238 337 G C 0.635 175.525 174.900 -0.017 0.000 1.277 337 G CA 0.356 45.432 45.100 -0.040 0.000 0.851 337 G HN 0.586 nan 8.290 nan 0.000 0.573 338 G N 0.574 109.347 108.800 -0.045 0.000 2.582 338 G HA2 0.254 4.217 3.960 0.004 0.000 0.232 338 G HA3 0.254 4.217 3.960 0.004 0.000 0.232 338 G C 0.320 175.220 174.900 -0.001 0.000 1.458 338 G CA -0.831 44.236 45.100 -0.055 0.000 1.062 338 G HN 0.734 nan 8.290 nan 0.000 0.566 339 N N 0.399 119.094 118.700 -0.007 0.000 2.374 339 N HA 0.119 4.862 4.740 0.004 0.000 0.241 339 N C -0.127 175.389 175.510 0.011 0.000 1.262 339 N CA 0.006 53.064 53.050 0.013 0.000 0.880 339 N CB 0.445 38.932 38.487 0.000 0.000 1.105 339 N HN 0.483 nan 8.380 nan 0.000 0.438 340 D N 1.398 121.805 120.400 0.012 0.000 2.982 340 D HA -0.093 4.549 4.640 0.004 0.000 0.222 340 D C -1.514 174.786 176.300 -0.000 0.000 1.124 340 D CA -0.689 53.319 54.000 0.012 0.000 0.810 340 D CB 0.550 41.325 40.800 -0.042 0.000 1.152 340 D HN 0.385 nan 8.370 nan 0.000 0.538 341 P HA 0.178 nan 4.420 nan 0.000 0.261 341 P C 0.662 177.992 177.300 0.050 0.000 1.268 341 P CA -0.043 63.104 63.100 0.079 0.000 0.833 341 P CB 0.436 32.191 31.700 0.092 0.000 1.231 342 A N 1.974 124.806 122.820 0.021 0.000 2.121 342 A HA -0.134 4.189 4.320 0.004 0.000 0.218 342 A C 1.597 179.190 177.584 0.016 0.000 1.154 342 A CA 1.203 53.236 52.037 -0.008 0.000 0.679 342 A CB -1.045 17.939 19.000 -0.027 0.000 0.795 342 A HN 0.335 nan 8.150 nan 0.000 0.458 343 N N -1.010 117.740 118.700 0.084 0.000 2.314 343 N HA 0.079 4.822 4.740 0.004 0.000 0.200 343 N C 0.385 176.050 175.510 0.257 0.000 1.135 343 N CA 0.077 53.231 53.050 0.174 0.000 0.835 343 N CB -0.152 38.478 38.487 0.239 0.000 0.989 343 N HN 0.271 nan 8.380 nan 0.000 0.478 344 R N 0.408 121.011 120.500 0.170 0.000 2.831 344 R HA 0.221 4.564 4.340 0.004 0.000 0.337 344 R C -0.601 175.704 176.300 0.008 0.000 1.200 344 R CA -0.395 55.817 56.100 0.186 0.000 1.088 344 R CB 0.015 30.475 30.300 0.267 0.000 1.397 344 R HN 0.292 nan 8.270 nan 0.000 0.581 345 E N 0.906 121.080 120.200 -0.043 0.000 2.437 345 E HA 0.147 4.500 4.350 0.004 0.000 0.263 345 E C -0.001 176.476 176.600 -0.205 0.000 1.030 345 E CA 0.162 56.450 56.400 -0.187 0.000 0.934 345 E CB 0.485 29.985 29.700 -0.333 0.000 0.943 345 E HN 0.280 nan 8.360 nan 0.000 0.444 346 A N 2.361 124.908 122.820 -0.454 0.000 2.409 346 A HA 0.175 4.498 4.320 0.004 0.000 0.267 346 A C 0.915 178.167 177.584 -0.554 0.000 1.127 346 A CA -0.443 51.093 52.037 -0.834 0.000 0.795 346 A CB 0.249 18.194 19.000 -1.758 0.000 1.061 346 A HN 0.683 nan 8.150 nan 0.000 0.502 347 T N 1.763 116.088 114.554 -0.382 0.000 2.915 347 T HA -0.159 4.194 4.350 0.004 0.000 0.269 347 T C 1.385 175.748 174.700 -0.561 0.000 1.071 347 T CA 1.939 63.881 62.100 -0.262 0.000 1.132 347 T CB -0.356 68.511 68.868 -0.002 0.000 0.878 347 T HN 0.985 nan 8.240 nan 0.000 0.479 348 W N 1.575 122.567 121.300 -0.513 0.000 2.465 348 W HA 0.192 4.854 4.660 0.004 0.000 0.268 348 W C 1.268 177.475 176.519 -0.521 0.000 1.242 348 W CA -0.006 56.871 57.345 -0.780 0.000 1.248 348 W CB -1.100 28.183 29.460 -0.294 0.000 1.118 348 W HN 0.112 nan 8.180 nan 0.000 0.587 349 L N 1.923 122.936 121.223 -0.348 0.000 2.376 349 L HA -0.136 4.207 4.340 0.004 0.000 0.219 349 L C 2.793 179.602 176.870 -0.103 0.000 1.133 349 L CA 1.441 56.184 54.840 -0.162 0.000 0.816 349 L CB -0.796 41.105 42.059 -0.263 0.000 0.933 349 L HN 0.243 nan 8.230 nan 0.000 0.449 350 S N -0.558 115.071 115.700 -0.118 0.000 2.474 350 S HA -0.044 4.429 4.470 0.004 0.000 0.235 350 S C 1.761 176.304 174.600 -0.095 0.000 0.997 350 S CA 0.708 58.886 58.200 -0.037 0.000 0.949 350 S CB -0.142 63.025 63.200 -0.054 0.000 0.766 350 S HN 0.542 nan 8.310 nan 0.000 0.517 351 G N 0.151 108.829 108.800 -0.204 0.000 2.179 351 G HA2 -0.334 3.628 3.960 0.004 0.000 0.260 351 G HA3 -0.334 3.628 3.960 0.004 0.000 0.260 351 G C 0.292 175.180 174.900 -0.020 0.000 0.977 351 G CA 0.046 45.088 45.100 -0.096 0.000 0.641 351 G HN 0.799 nan 8.290 nan 0.000 0.533 352 Y N -1.371 118.867 120.300 -0.104 0.000 3.389 352 Y HA -0.165 4.387 4.550 0.004 0.000 0.213 352 Y C -1.325 174.620 175.900 0.076 0.000 1.272 352 Y CA 0.306 58.282 58.100 -0.206 0.000 1.444 352 Y CB -2.370 35.771 38.460 -0.531 0.000 1.445 352 Y HN 0.492 nan 8.280 nan 0.000 0.583 353 P HA 0.068 nan 4.420 nan 0.000 0.271 353 P C 0.854 178.118 177.300 -0.060 0.000 1.220 353 P CA 0.507 63.653 63.100 0.077 0.000 0.768 353 P CB 1.243 32.977 31.700 0.056 0.000 0.848 354 T N -2.207 112.173 114.554 -0.290 0.000 3.188 354 T HA 0.025 4.378 4.350 0.004 0.000 0.250 354 T C 0.610 174.977 174.700 -0.555 0.000 1.077 354 T CA 0.010 61.541 62.100 -0.948 0.000 0.967 354 T CB -0.554 67.855 68.868 -0.765 0.000 1.006 354 T HN 0.417 nan 8.240 nan 0.000 0.552 355 D N 0.800 121.068 120.400 -0.221 0.000 2.479 355 D HA 0.076 4.719 4.640 0.004 0.000 0.218 355 D C 0.626 176.924 176.300 -0.003 0.000 1.177 355 D CA -0.298 53.655 54.000 -0.080 0.000 0.830 355 D CB -0.037 40.734 40.800 -0.049 0.000 1.014 355 D HN 0.454 nan 8.370 nan 0.000 0.503 356 S N -0.069 115.651 115.700 0.034 0.000 2.593 356 S HA 0.081 4.553 4.470 0.004 0.000 0.269 356 S C 1.148 175.803 174.600 0.092 0.000 1.334 356 S CA -0.428 57.822 58.200 0.084 0.000 1.015 356 S CB 1.932 65.213 63.200 0.134 0.000 0.912 356 S HN 0.040 nan 8.310 nan 0.000 0.541 357 E N 0.185 120.419 120.200 0.055 0.000 2.077 357 E HA -0.119 4.233 4.350 0.004 0.000 0.193 357 E C 1.576 178.193 176.600 0.028 0.000 0.989 357 E CA 0.966 57.380 56.400 0.024 0.000 0.800 357 E CB -0.230 29.460 29.700 -0.017 0.000 0.746 357 E HN 0.506 nan 8.360 nan 0.000 0.452 358 L N -0.209 121.036 121.223 0.037 0.000 2.270 358 L HA -0.081 4.262 4.340 0.004 0.000 0.210 358 L C 2.096 179.006 176.870 0.066 0.000 1.104 358 L CA 1.065 55.922 54.840 0.029 0.000 0.804 358 L CB -1.115 40.961 42.059 0.029 0.000 0.937 358 L HN 0.153 nan 8.230 nan 0.000 0.450 359 Y N 0.965 121.267 120.300 0.004 0.000 2.114 359 Y HA -0.293 4.260 4.550 0.005 0.000 0.282 359 Y C 2.491 178.358 175.900 -0.055 0.000 1.165 359 Y CA 1.853 59.940 58.100 -0.022 0.000 1.148 359 Y CB 0.083 38.533 38.460 -0.017 0.000 0.972 359 Y HN 0.098 nan 8.280 nan 0.000 0.504 360 K N -0.466 120.053 120.400 0.199 0.000 2.062 360 K HA -0.138 4.185 4.320 0.004 0.000 0.205 360 K C 2.073 178.667 176.600 -0.009 0.000 1.051 360 K CA 1.026 57.373 56.287 0.100 0.000 0.941 360 K CB -0.516 32.029 32.500 0.074 0.000 0.719 360 K HN 0.311 nan 8.250 nan 0.000 0.440 361 L N 1.873 123.083 121.223 -0.022 0.000 2.012 361 L HA -0.176 4.167 4.340 0.004 0.000 0.210 361 L C 2.052 178.861 176.870 -0.102 0.000 1.073 361 L CA 1.738 56.544 54.840 -0.057 0.000 0.748 361 L CB -0.662 41.366 42.059 -0.052 0.000 0.891 361 L HN 0.158 nan 8.230 nan 0.000 0.431 362 I N 0.310 120.805 120.570 -0.125 0.000 2.286 362 I HA -0.251 3.921 4.170 0.004 0.000 0.248 362 I C 2.802 178.739 176.117 -0.301 0.000 1.115 362 I CA 1.068 62.249 61.300 -0.198 0.000 1.392 362 I CB -0.463 37.432 38.000 -0.175 0.000 1.065 362 I HN 0.312 nan 8.210 nan 0.000 0.418 363 A N 0.033 122.680 122.820 -0.288 0.000 1.902 363 A HA -0.202 4.121 4.320 0.004 0.000 0.217 363 A C 2.490 179.952 177.584 -0.203 0.000 1.181 363 A CA 2.287 54.161 52.037 -0.271 0.000 0.623 363 A CB -0.699 18.207 19.000 -0.156 0.000 0.818 363 A HN 0.386 nan 8.150 nan 0.000 0.443 364 S N -0.293 115.316 115.700 -0.151 0.000 2.371 364 S HA 0.055 4.527 4.470 0.004 0.000 0.224 364 S C 2.328 176.836 174.600 -0.153 0.000 1.029 364 S CA 1.027 59.146 58.200 -0.135 0.000 0.978 364 S CB -0.439 62.701 63.200 -0.100 0.000 0.833 364 S HN 0.784 nan 8.310 nan 0.000 0.466 365 A N 2.746 125.475 122.820 -0.151 0.000 1.877 365 A HA -0.132 4.190 4.320 0.004 0.000 0.216 365 A C 1.946 179.420 177.584 -0.183 0.000 1.186 365 A CA 1.463 53.412 52.037 -0.147 0.000 0.620 365 A CB -0.724 18.202 19.000 -0.122 0.000 0.822 365 A HN 0.415 nan 8.150 nan 0.000 0.443 366 N N 0.300 118.855 118.700 -0.242 0.000 2.223 366 N HA -0.106 4.636 4.740 0.004 0.000 0.185 366 N C 1.861 177.233 175.510 -0.230 0.000 1.016 366 N CA 1.375 54.261 53.050 -0.274 0.000 0.863 366 N CB -0.442 37.789 38.487 -0.427 0.000 0.983 366 N HN 0.483 nan 8.380 nan 0.000 0.429 367 A N 0.845 123.536 122.820 -0.214 0.000 1.877 367 A HA -0.101 4.222 4.320 0.004 0.000 0.216 367 A C 2.221 179.693 177.584 -0.185 0.000 1.186 367 A CA 0.945 52.873 52.037 -0.183 0.000 0.620 367 A CB -0.520 18.377 19.000 -0.171 0.000 0.822 367 A HN 0.220 nan 8.150 nan 0.000 0.443 368 I N -0.549 119.890 120.570 -0.219 0.000 2.439 368 I HA -0.085 4.088 4.170 0.004 0.000 0.251 368 I C 2.316 178.242 176.117 -0.317 0.000 1.139 368 I CA 1.315 62.446 61.300 -0.283 0.000 1.438 368 I CB -0.380 37.439 38.000 -0.301 0.000 1.085 368 I HN 0.382 nan 8.210 nan 0.000 0.427 369 R N 0.249 120.581 120.500 -0.280 0.000 2.066 369 R HA -0.162 4.181 4.340 0.004 0.000 0.232 369 R C 2.035 178.123 176.300 -0.354 0.000 1.131 369 R CA 1.657 57.544 56.100 -0.356 0.000 0.955 369 R CB -0.265 29.917 30.300 -0.196 0.000 0.851 369 R HN 0.344 nan 8.270 nan 0.000 0.432 370 N N 0.042 118.603 118.700 -0.233 0.000 2.120 370 N HA -0.220 4.523 4.740 0.004 0.000 0.188 370 N C 1.496 176.896 175.510 -0.183 0.000 1.024 370 N CA 1.361 54.298 53.050 -0.188 0.000 0.852 370 N CB -0.640 37.757 38.487 -0.149 0.000 1.003 370 N HN 0.300 nan 8.380 nan 0.000 0.424 371 Y N 1.549 121.678 120.300 -0.285 0.000 2.114 371 Y HA -0.154 4.402 4.550 0.010 0.000 0.284 371 Y C 2.332 178.059 175.900 -0.288 0.000 1.143 371 Y CA 1.911 59.849 58.100 -0.269 0.000 1.135 371 Y CB -0.648 37.631 38.460 -0.303 0.000 0.980 371 Y HN 0.083 nan 8.280 nan 0.000 0.499 372 A N 0.406 123.004 122.820 -0.369 0.000 1.908 372 A HA -0.222 4.101 4.320 0.004 0.000 0.218 372 A C 2.311 179.657 177.584 -0.397 0.000 1.181 372 A CA 2.174 53.956 52.037 -0.425 0.000 0.627 372 A CB -1.256 17.374 19.000 -0.617 0.000 0.818 372 A HN 0.608 nan 8.150 nan 0.000 0.445 373 I N 0.577 120.895 120.570 -0.420 0.000 2.286 373 I HA -0.244 3.928 4.170 0.004 0.000 0.248 373 I C 2.821 178.830 176.117 -0.181 0.000 1.115 373 I CA 1.523 62.691 61.300 -0.219 0.000 1.392 373 I CB -0.205 37.702 38.000 -0.156 0.000 1.065 373 I HN 0.535 nan 8.210 nan 0.000 0.418 374 S N 0.481 116.025 115.700 -0.260 0.000 2.447 374 S HA -0.106 4.366 4.470 0.004 0.000 0.233 374 S C 1.764 176.218 174.600 -0.243 0.000 1.006 374 S CA 0.810 58.865 58.200 -0.242 0.000 0.957 374 S CB -0.047 62.987 63.200 -0.277 0.000 0.773 374 S HN 0.295 nan 8.310 nan 0.000 0.507 375 K N 0.594 120.819 120.400 -0.292 0.000 2.355 375 K HA 0.302 4.625 4.320 0.004 0.000 0.198 375 K C -0.435 176.113 176.600 -0.087 0.000 1.039 375 K CA 0.230 56.388 56.287 -0.215 0.000 1.075 375 K CB 0.321 32.647 32.500 -0.290 0.000 0.870 375 K HN 0.438 nan 8.250 nan 0.000 0.540 376 D N 0.784 121.152 120.400 -0.053 0.000 2.364 376 D HA 0.016 4.659 4.640 0.004 0.000 0.251 376 D C 0.863 177.204 176.300 0.068 0.000 1.282 376 D CA -0.076 53.944 54.000 0.035 0.000 0.927 376 D CB 0.898 41.758 40.800 0.101 0.000 1.267 376 D HN 0.029 nan 8.370 nan 0.000 0.531 377 T N -0.388 114.192 114.554 0.043 0.000 2.869 377 T HA -0.106 4.247 4.350 0.004 0.000 0.270 377 T C 1.727 176.478 174.700 0.085 0.000 1.082 377 T CA 1.246 63.376 62.100 0.050 0.000 1.123 377 T CB -0.138 68.747 68.868 0.028 0.000 0.856 377 T HN 0.316 nan 8.240 nan 0.000 0.499 378 G N -0.736 108.129 108.800 0.108 0.000 2.985 378 G HA2 0.200 4.163 3.960 0.004 0.000 0.209 378 G HA3 0.200 4.163 3.960 0.004 0.000 0.209 378 G C 0.908 175.907 174.900 0.165 0.000 1.165 378 G CA -0.099 45.077 45.100 0.127 0.000 0.776 378 G HN 0.480 nan 8.290 nan 0.000 0.541 379 F N 2.133 122.109 119.950 0.044 0.000 2.075 379 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 379 F C 2.630 178.472 175.800 0.071 0.000 1.113 379 F CA 2.066 60.090 58.000 0.040 0.000 1.218 379 F CB -0.218 38.787 39.000 0.009 0.000 0.984 379 F HN 0.056 nan 8.300 nan 0.000 0.472 380 V N -1.647 118.369 119.914 0.169 0.000 2.759 380 V HA -0.130 3.993 4.120 0.004 0.000 0.256 380 V C 1.799 177.884 176.094 -0.014 0.000 1.080 380 V CA 2.027 64.364 62.300 0.061 0.000 1.101 380 V CB -1.782 30.121 31.823 0.133 0.000 0.698 380 V HN 0.560 nan 8.190 nan 0.000 0.477 381 T N -4.194 110.369 114.554 0.014 0.000 3.060 381 T HA 0.192 4.545 4.350 0.004 0.000 0.249 381 T C 0.516 175.214 174.700 -0.004 0.000 1.079 381 T CA -0.072 62.031 62.100 0.004 0.000 1.013 381 T CB -0.505 68.373 68.868 0.017 0.000 0.975 381 T HN 0.520 nan 8.240 nan 0.000 0.518 382 Y N 2.701 122.916 120.300 -0.141 0.000 2.393 382 Y HA 0.488 5.036 4.550 -0.002 0.000 0.338 382 Y C 0.161 175.962 175.900 -0.166 0.000 1.029 382 Y CA -1.299 56.716 58.100 -0.142 0.000 1.239 382 Y CB 0.524 38.893 38.460 -0.151 0.000 1.170 382 Y HN -0.135 nan 8.280 nan 0.000 0.515 383 K N 5.080 125.350 120.400 -0.217 0.000 2.349 383 K HA 0.051 4.374 4.320 0.004 0.000 0.288 383 K C -0.220 176.393 176.600 0.022 0.000 1.058 383 K CA -0.093 56.125 56.287 -0.115 0.000 0.953 383 K CB -0.013 32.379 32.500 -0.181 0.000 0.997 383 K HN 0.664 nan 8.250 nan 0.000 0.477 384 N N 2.268 121.004 118.700 0.060 0.000 2.293 384 N HA -0.120 4.623 4.740 0.004 0.000 0.253 384 N C -1.380 174.261 175.510 0.217 0.000 1.248 384 N CA 0.368 53.492 53.050 0.124 0.000 0.845 384 N CB 0.271 38.773 38.487 0.024 0.000 1.073 384 N HN 0.414 nan 8.380 nan 0.000 0.464 385 W N 6.988 128.317 121.300 0.049 0.000 2.463 385 W HA 0.483 5.147 4.660 0.006 0.000 0.316 385 W C -2.729 173.807 176.519 0.029 0.000 1.004 385 W CA -2.767 54.594 57.345 0.026 0.000 1.309 385 W CB 0.956 30.465 29.460 0.081 0.000 1.288 385 W HN 0.491 nan 8.180 nan 0.000 0.423 386 P HA 0.116 nan 4.420 nan 0.000 0.276 386 P C 0.856 178.071 177.300 -0.142 0.000 1.264 386 P CA 0.355 63.433 63.100 -0.038 0.000 0.769 386 P CB 0.455 31.993 31.700 -0.270 0.000 0.840 387 I N 0.297 120.762 120.570 -0.174 0.000 4.057 387 I HA 0.398 4.570 4.170 0.004 0.000 0.334 387 I C -0.399 175.760 176.117 0.070 0.000 1.308 387 I CA 0.017 61.136 61.300 -0.303 0.000 1.125 387 I CB 0.147 37.825 38.000 -0.535 0.000 1.034 387 I HN 0.098 nan 8.210 nan 0.000 0.401 388 Y N 2.799 123.134 120.300 0.058 0.000 2.521 388 Y HA 0.546 5.099 4.550 0.004 0.000 0.328 388 Y C -1.765 174.186 175.900 0.085 0.000 1.151 388 Y CA -1.333 56.797 58.100 0.050 0.000 1.054 388 Y CB 1.359 39.826 38.460 0.013 0.000 1.338 388 Y HN 0.226 nan 8.280 nan 0.000 0.453 389 K N 3.068 122.934 120.400 -0.891 0.000 2.546 389 K HA 0.744 5.067 4.320 0.004 0.000 0.264 389 K C -2.125 173.941 176.600 -0.890 0.000 0.937 389 K CA -0.798 55.072 56.287 -0.695 0.000 0.833 389 K CB 2.928 35.175 32.500 -0.420 0.000 1.378 389 K HN 0.561 nan 8.250 nan 0.000 0.432 390 D N -0.228 119.873 120.400 -0.499 0.000 2.895 390 D HA 0.233 4.876 4.640 0.004 0.000 0.320 390 D C -0.161 176.043 176.300 -0.160 0.000 1.249 390 D CA -0.521 53.305 54.000 -0.290 0.000 0.997 390 D CB 0.253 40.971 40.800 -0.136 0.000 1.430 390 D HN 0.414 nan 8.370 nan 0.000 0.558 391 D N -1.127 119.212 120.400 -0.101 0.000 2.182 391 D HA -0.066 4.577 4.640 0.004 0.000 0.201 391 D C 1.342 177.602 176.300 -0.067 0.000 0.986 391 D CA 2.440 56.390 54.000 -0.083 0.000 0.847 391 D CB -0.180 40.581 40.800 -0.065 0.000 0.942 391 D HN 0.590 nan 8.370 nan 0.000 0.467 392 T N -3.903 110.637 114.554 -0.024 0.000 3.145 392 T HA 0.277 4.630 4.350 0.004 0.000 0.281 392 T C 0.135 174.873 174.700 0.064 0.000 1.003 392 T CA -0.414 61.692 62.100 0.010 0.000 0.901 392 T CB 0.461 69.357 68.868 0.047 0.000 1.112 392 T HN -0.167 nan 8.240 nan 0.000 0.535 393 T N 1.738 116.328 114.554 0.060 0.000 2.956 393 T HA 0.681 5.034 4.350 0.004 0.000 0.312 393 T C -1.541 173.229 174.700 0.118 0.000 1.151 393 T CA -0.633 61.565 62.100 0.163 0.000 1.024 393 T CB 2.260 71.323 68.868 0.325 0.000 1.140 393 T HN 0.379 nan 8.240 nan 0.000 0.473 394 I N 1.664 122.359 120.570 0.208 0.000 2.656 394 I HA 0.762 4.935 4.170 0.004 0.000 0.292 394 I C -1.363 174.930 176.117 0.293 0.000 1.144 394 I CA -0.816 60.621 61.300 0.229 0.000 1.038 394 I CB 1.338 39.474 38.000 0.226 0.000 1.244 394 I HN 0.876 nan 8.210 nan 0.000 0.420 395 A N 8.525 131.524 122.820 0.299 0.000 2.365 395 A HA 0.944 5.266 4.320 0.004 0.000 0.318 395 A C -0.756 176.926 177.584 0.162 0.000 1.091 395 A CA -0.652 51.523 52.037 0.230 0.000 0.763 395 A CB 1.608 20.735 19.000 0.213 0.000 1.248 395 A HN 0.774 nan 8.150 nan 0.000 0.442 396 M N 1.387 121.058 119.600 0.118 0.000 2.531 396 M HA 0.763 5.246 4.480 0.004 0.000 0.286 396 M C -1.073 175.257 176.300 0.051 0.000 1.232 396 M CA -0.829 54.518 55.300 0.078 0.000 0.877 396 M CB 2.205 34.881 32.600 0.127 0.000 1.726 396 M HN 0.607 nan 8.290 nan 0.000 0.463 397 R N 2.449 122.981 120.500 0.054 0.000 2.628 397 R HA 0.671 5.014 4.340 0.004 0.000 0.288 397 R C -2.179 174.197 176.300 0.126 0.000 0.980 397 R CA -0.315 55.817 56.100 0.054 0.000 0.891 397 R CB 2.379 32.664 30.300 -0.026 0.000 1.188 397 R HN 1.021 nan 8.270 nan 0.000 0.450 398 K N 2.183 122.589 120.400 0.011 0.000 2.550 398 K HA 0.530 4.852 4.320 0.004 0.000 0.252 398 K C -1.373 175.064 176.600 -0.272 0.000 0.943 398 K CA 0.013 56.222 56.287 -0.131 0.000 0.806 398 K CB 1.560 33.970 32.500 -0.150 0.000 1.289 398 K HN 0.905 nan 8.250 nan 0.000 0.435 399 G N 1.282 109.629 108.800 -0.755 0.000 2.406 399 G HA2 -0.086 3.877 3.960 0.004 0.000 0.680 399 G HA3 -0.086 3.877 3.960 0.004 0.000 0.680 399 G C -1.018 173.517 174.900 -0.607 0.000 1.338 399 G CA -0.971 43.912 45.100 -0.362 0.000 0.941 399 G HN 0.452 nan 8.290 nan 0.000 0.633 400 T N 1.969 116.424 114.554 -0.167 0.000 2.916 400 T HA 0.388 4.740 4.350 0.004 0.000 0.303 400 T C 0.310 174.971 174.700 -0.065 0.000 1.025 400 T CA 0.175 62.233 62.100 -0.070 0.000 1.142 400 T CB 0.456 69.349 68.868 0.042 0.000 0.947 400 T HN 0.540 nan 8.240 nan 0.000 0.544 401 D N 1.822 122.205 120.400 -0.028 0.000 2.583 401 D HA 0.276 4.918 4.640 0.004 0.000 0.232 401 D C 1.461 177.763 176.300 0.004 0.000 1.128 401 D CA 1.681 55.674 54.000 -0.011 0.000 0.859 401 D CB 0.169 40.988 40.800 0.031 0.000 1.169 401 D HN 0.857 nan 8.370 nan 0.000 0.481 402 G N 1.284 110.092 108.800 0.014 0.000 2.268 402 G HA2 -0.291 3.672 3.960 0.004 0.000 0.240 402 G HA3 -0.291 3.672 3.960 0.004 0.000 0.240 402 G C 0.913 175.800 174.900 -0.022 0.000 1.010 402 G CA 0.359 45.470 45.100 0.020 0.000 0.618 402 G HN 0.483 nan 8.290 nan 0.000 0.516 403 S N 1.219 116.906 115.700 -0.021 0.000 2.937 403 S HA 0.238 4.710 4.470 0.004 0.000 0.252 403 S C 0.543 175.184 174.600 0.068 0.000 1.022 403 S CA 0.222 58.388 58.200 -0.058 0.000 1.079 403 S CB 0.565 63.787 63.200 0.036 0.000 1.035 403 S HN 0.857 nan 8.310 nan 0.000 0.594 404 Q N 1.425 121.267 119.800 0.069 0.000 2.340 404 Q HA 0.365 4.708 4.340 0.004 0.000 0.249 404 Q C -0.502 175.669 176.000 0.286 0.000 0.957 404 Q CA 0.105 55.958 55.803 0.084 0.000 0.882 404 Q CB 0.797 29.452 28.738 -0.138 0.000 1.235 404 Q HN 0.352 nan 8.270 nan 0.000 0.439 405 I N 2.143 122.913 120.570 0.335 0.000 2.342 405 I HA 0.228 4.401 4.170 0.004 0.000 0.291 405 I C -0.553 175.706 176.117 0.237 0.000 1.010 405 I CA -0.966 60.549 61.300 0.360 0.000 1.308 405 I CB 1.634 39.830 38.000 0.327 0.000 1.400 405 I HN 0.370 nan 8.210 nan 0.000 0.488 406 V N 5.465 125.534 119.914 0.259 0.000 2.409 406 V HA 0.353 4.475 4.120 0.004 0.000 0.291 406 V C -0.062 176.119 176.094 0.145 0.000 1.020 406 V CA -0.374 62.026 62.300 0.167 0.000 0.848 406 V CB 1.845 33.773 31.823 0.175 0.000 0.990 406 V HN 0.718 nan 8.190 nan 0.000 0.430 407 T N 6.458 121.080 114.554 0.113 0.000 2.786 407 T HA 0.673 5.025 4.350 0.004 0.000 0.283 407 T C -0.464 174.309 174.700 0.122 0.000 0.992 407 T CA -0.154 62.010 62.100 0.106 0.000 0.954 407 T CB 0.995 69.918 68.868 0.092 0.000 0.934 407 T HN 0.329 nan 8.240 nan 0.000 0.440 408 I N 4.228 124.864 120.570 0.111 0.000 2.362 408 I HA 0.438 4.611 4.170 0.004 0.000 0.289 408 I C -0.323 175.887 176.117 0.155 0.000 0.994 408 I CA -0.342 61.039 61.300 0.136 0.000 1.158 408 I CB 1.035 39.089 38.000 0.091 0.000 1.315 408 I HN 0.384 nan 8.210 nan 0.000 0.451 409 L N 4.483 125.843 121.223 0.229 0.000 2.319 409 L HA 0.772 5.115 4.340 0.004 0.000 0.267 409 L C 0.010 177.085 176.870 0.341 0.000 1.011 409 L CA -0.632 54.378 54.840 0.283 0.000 0.818 409 L CB 2.036 44.333 42.059 0.397 0.000 1.316 409 L HN 0.568 nan 8.230 nan 0.000 0.432 410 S N 0.225 116.161 115.700 0.392 0.000 2.546 410 S HA 0.414 4.887 4.470 0.004 0.000 0.274 410 S C -0.590 174.229 174.600 0.365 0.000 1.121 410 S CA -0.715 57.670 58.200 0.308 0.000 0.887 410 S CB 1.347 64.681 63.200 0.224 0.000 1.094 410 S HN 0.761 nan 8.310 nan 0.000 0.474 411 N N 2.572 121.384 118.700 0.186 0.000 2.282 411 N HA 0.198 4.941 4.740 0.004 0.000 0.240 411 N C 0.381 175.967 175.510 0.126 0.000 1.182 411 N CA -0.439 52.706 53.050 0.157 0.000 0.874 411 N CB 0.066 38.523 38.487 -0.049 0.000 1.126 411 N HN 0.520 nan 8.380 nan 0.000 0.516 412 K N 0.191 120.676 120.400 0.142 0.000 2.362 412 K HA 0.073 4.396 4.320 0.004 0.000 0.200 412 K C 0.768 177.440 176.600 0.120 0.000 1.046 412 K CA 0.674 57.034 56.287 0.122 0.000 0.952 412 K CB -0.341 32.249 32.500 0.150 0.000 0.753 412 K HN 0.458 nan 8.250 nan 0.000 0.466 413 G N 0.261 109.147 108.800 0.144 0.000 2.855 413 G HA2 -0.300 3.663 3.960 0.004 0.000 0.352 413 G HA3 -0.300 3.663 3.960 0.004 0.000 0.352 413 G C 0.611 175.578 174.900 0.112 0.000 1.415 413 G CA -0.258 44.924 45.100 0.137 0.000 0.871 413 G HN 0.214 nan 8.290 nan 0.000 0.543 414 A N -0.717 122.164 122.820 0.103 0.000 2.070 414 A HA 0.252 4.574 4.320 0.004 0.000 0.220 414 A C 2.437 180.065 177.584 0.072 0.000 1.159 414 A CA 2.590 54.677 52.037 0.083 0.000 0.656 414 A CB -0.290 18.758 19.000 0.080 0.000 0.800 414 A HN 1.492 nan 8.150 nan 0.000 0.453 415 S N -0.093 115.651 115.700 0.073 0.000 2.605 415 S HA 0.273 4.746 4.470 0.004 0.000 0.217 415 S C 1.097 175.739 174.600 0.071 0.000 0.958 415 S CA 0.099 58.338 58.200 0.064 0.000 0.919 415 S CB -0.173 63.061 63.200 0.056 0.000 0.780 415 S HN 0.740 nan 8.310 nan 0.000 0.507 416 G N 3.261 112.112 108.800 0.087 0.000 2.414 416 G HA2 0.168 4.130 3.960 0.004 0.000 0.236 416 G HA3 0.168 4.130 3.960 0.004 0.000 0.236 416 G C -0.034 174.934 174.900 0.114 0.000 1.293 416 G CA -0.440 44.725 45.100 0.109 0.000 0.869 416 G HN 0.403 nan 8.290 nan 0.000 0.556 417 D N 0.468 120.948 120.400 0.134 0.000 2.371 417 D HA 0.198 4.840 4.640 0.004 0.000 0.242 417 D C -0.051 176.381 176.300 0.221 0.000 1.218 417 D CA -0.274 53.813 54.000 0.145 0.000 0.945 417 D CB 0.825 41.694 40.800 0.115 0.000 1.137 417 D HN 0.131 nan 8.370 nan 0.000 0.464 418 S N 0.027 115.832 115.700 0.174 0.000 2.462 418 S HA 0.564 5.037 4.470 0.004 0.000 0.294 418 S C -0.730 174.008 174.600 0.231 0.000 1.144 418 S CA -0.655 57.628 58.200 0.137 0.000 1.088 418 S CB 0.228 63.465 63.200 0.062 0.000 1.009 418 S HN 0.571 nan 8.310 nan 0.000 0.484 419 Y N -0.968 119.341 120.300 0.015 0.000 2.779 419 Y HA 0.645 5.197 4.550 0.004 0.000 0.340 419 Y C -1.174 174.730 175.900 0.006 0.000 1.252 419 Y CA -1.193 56.914 58.100 0.011 0.000 1.072 419 Y CB 0.527 38.996 38.460 0.015 0.000 1.343 419 Y HN 0.334 nan 8.280 nan 0.000 0.450 420 T N 3.296 117.898 114.554 0.080 0.000 2.770 420 T HA 0.489 4.842 4.350 0.004 0.000 0.283 420 T C -1.227 173.503 174.700 0.049 0.000 0.988 420 T CA -0.438 61.635 62.100 -0.045 0.000 0.957 420 T CB 1.041 69.910 68.868 0.000 0.000 0.930 420 T HN 0.763 nan 8.240 nan 0.000 0.443 421 L N 3.596 124.771 121.223 -0.080 0.000 2.281 421 L HA 0.555 4.898 4.340 0.004 0.000 0.285 421 L C 0.437 177.266 176.870 -0.069 0.000 1.074 421 L CA 0.044 54.882 54.840 -0.002 0.000 0.817 421 L CB 1.299 43.325 42.059 -0.055 0.000 1.168 421 L HN 0.563 nan 8.230 nan 0.000 0.434 422 S N 5.790 121.452 115.700 -0.065 0.000 2.494 422 S HA 0.312 4.785 4.470 0.004 0.000 0.312 422 S C -0.420 174.086 174.600 -0.156 0.000 1.121 422 S CA -0.656 57.496 58.200 -0.081 0.000 1.068 422 S CB -0.527 62.648 63.200 -0.042 0.000 1.141 422 S HN 0.590 nan 8.310 nan 0.000 0.527 423 L N 5.729 126.862 121.223 -0.150 0.000 2.260 423 L HA 0.543 4.885 4.340 0.004 0.000 0.289 423 L C 0.151 176.948 176.870 -0.121 0.000 1.057 423 L CA 0.383 55.099 54.840 -0.207 0.000 0.811 423 L CB 1.137 43.103 42.059 -0.155 0.000 1.184 423 L HN 0.546 nan 8.230 nan 0.000 0.429 424 S N 3.101 118.725 115.700 -0.126 0.000 2.617 424 S HA 0.696 5.168 4.470 0.004 0.000 0.283 424 S C 0.827 175.383 174.600 -0.074 0.000 1.189 424 S CA 0.182 58.344 58.200 -0.063 0.000 1.036 424 S CB 1.114 64.297 63.200 -0.028 0.000 1.014 424 S HN 1.340 nan 8.310 nan 0.000 0.522 425 G N 1.450 110.206 108.800 -0.073 0.000 2.141 425 G HA2 -0.210 3.753 3.960 0.004 0.000 0.242 425 G HA3 -0.210 3.753 3.960 0.004 0.000 0.242 425 G C 0.812 175.584 174.900 -0.214 0.000 0.982 425 G CA 0.383 45.402 45.100 -0.135 0.000 0.662 425 G HN 1.136 nan 8.290 nan 0.000 0.527 426 A N -0.356 122.365 122.820 -0.165 0.000 2.014 426 A HA 0.505 4.827 4.320 0.004 0.000 0.218 426 A C 2.825 180.159 177.584 -0.418 0.000 1.163 426 A CA 2.295 54.177 52.037 -0.259 0.000 0.652 426 A CB -0.466 18.465 19.000 -0.115 0.000 0.808 426 A HN 2.491 nan 8.150 nan 0.000 0.449 427 G N -3.111 105.549 108.800 -0.234 0.000 2.175 427 G HA2 -0.249 3.713 3.960 0.004 0.000 0.244 427 G HA3 -0.249 3.713 3.960 0.004 0.000 0.244 427 G C -0.039 174.758 174.900 -0.171 0.000 0.982 427 G CA 0.286 45.280 45.100 -0.176 0.000 0.641 427 G HN 0.413 nan 8.290 nan 0.000 0.527 428 Y N 1.470 121.766 120.300 -0.006 0.000 2.307 428 Y HA 0.549 5.101 4.550 0.003 0.000 0.324 428 Y C 1.417 177.309 175.900 -0.014 0.000 1.238 428 Y CA -0.183 57.906 58.100 -0.019 0.000 1.280 428 Y CB 0.798 39.238 38.460 -0.033 0.000 1.248 428 Y HN 0.264 nan 8.280 nan 0.000 0.508 429 T N -0.254 114.399 114.554 0.165 0.000 2.884 429 T HA 0.582 4.935 4.350 0.004 0.000 0.298 429 T C 0.257 174.992 174.700 0.058 0.000 0.998 429 T CA -0.859 61.290 62.100 0.082 0.000 1.124 429 T CB 0.476 69.376 68.868 0.053 0.000 0.931 429 T HN 0.895 nan 8.240 nan 0.000 0.531 430 A N 2.530 125.375 122.820 0.042 0.000 2.598 430 A HA 0.438 4.761 4.320 0.004 0.000 0.239 430 A C 1.768 179.358 177.584 0.010 0.000 1.032 430 A CA 0.428 52.480 52.037 0.025 0.000 0.760 430 A CB -1.389 17.622 19.000 0.019 0.000 0.946 430 A HN 2.462 nan 8.150 nan 0.000 0.512 431 G N 0.680 109.480 108.800 -0.001 0.000 2.234 431 G HA2 -0.311 3.651 3.960 0.004 0.000 0.260 431 G HA3 -0.311 3.651 3.960 0.004 0.000 0.260 431 G C 0.440 175.323 174.900 -0.028 0.000 0.987 431 G CA 0.769 45.861 45.100 -0.013 0.000 0.625 431 G HN 1.487 nan 8.290 nan 0.000 0.532 432 Q N 0.640 120.421 119.800 -0.032 0.000 2.364 432 Q HA 0.479 4.821 4.340 0.004 0.000 0.267 432 Q C 0.247 176.184 176.000 -0.105 0.000 0.999 432 Q CA -0.062 55.703 55.803 -0.063 0.000 0.886 432 Q CB 0.410 29.113 28.738 -0.057 0.000 1.243 432 Q HN 0.497 nan 8.270 nan 0.000 0.415 433 Q N 3.477 123.209 119.800 -0.113 0.000 2.256 433 Q HA 0.416 4.759 4.340 0.004 0.000 0.254 433 Q C -1.284 174.605 176.000 -0.185 0.000 0.916 433 Q CA -0.385 55.344 55.803 -0.123 0.000 0.932 433 Q CB 0.783 29.468 28.738 -0.088 0.000 1.207 433 Q HN 0.651 nan 8.270 nan 0.000 0.426 434 L N 2.214 123.316 121.223 -0.203 0.000 2.330 434 L HA 0.578 4.921 4.340 0.004 0.000 0.271 434 L C -0.289 176.499 176.870 -0.136 0.000 1.013 434 L CA -0.924 53.769 54.840 -0.245 0.000 0.816 434 L CB 2.190 44.043 42.059 -0.343 0.000 1.287 434 L HN 0.555 nan 8.230 nan 0.000 0.435 435 T N 0.774 115.273 114.554 -0.092 0.000 2.771 435 T HA 0.170 4.523 4.350 0.004 0.000 0.281 435 T C -0.269 174.412 174.700 -0.031 0.000 0.982 435 T CA -0.416 61.654 62.100 -0.050 0.000 0.978 435 T CB 1.475 70.326 68.868 -0.028 0.000 0.930 435 T HN 0.369 nan 8.240 nan 0.000 0.447 436 E N 3.477 123.654 120.200 -0.038 0.000 1.996 436 E HA 0.118 4.470 4.350 0.004 0.000 0.280 436 E C 1.092 177.672 176.600 -0.035 0.000 1.092 436 E CA -0.345 56.038 56.400 -0.027 0.000 0.862 436 E CB 0.701 30.382 29.700 -0.033 0.000 1.066 436 E HN 0.560 nan 8.360 nan 0.000 0.396 437 V N 2.967 122.860 119.914 -0.035 0.000 3.573 437 V HA -0.036 4.087 4.120 0.004 0.000 0.270 437 V C 1.535 177.588 176.094 -0.068 0.000 1.221 437 V CA 0.269 62.530 62.300 -0.065 0.000 1.163 437 V CB -0.457 31.306 31.823 -0.100 0.000 0.847 437 V HN 0.480 nan 8.190 nan 0.000 0.468 438 I N 2.160 122.699 120.570 -0.052 0.000 2.429 438 I HA 0.187 4.360 4.170 0.004 0.000 0.247 438 I C 2.399 178.489 176.117 -0.044 0.000 1.099 438 I CA 1.792 63.062 61.300 -0.051 0.000 1.422 438 I CB -1.391 36.584 38.000 -0.041 0.000 1.112 438 I HN 0.468 nan 8.210 nan 0.000 0.430 439 G N -1.315 107.461 108.800 -0.039 0.000 3.126 439 G HA2 0.047 4.010 3.960 0.004 0.000 0.224 439 G HA3 0.047 4.010 3.960 0.004 0.000 0.224 439 G C 0.862 175.740 174.900 -0.038 0.000 1.142 439 G CA 0.346 45.426 45.100 -0.034 0.000 0.759 439 G HN 0.431 nan 8.290 nan 0.000 0.550 440 c N 1.575 120.149 118.600 -0.045 0.000 4.365 440 c HA -0.152 4.421 4.570 0.004 0.000 0.299 440 c C 1.441 175.505 174.090 -0.044 0.000 1.409 440 c CA 0.464 56.764 56.329 -0.048 0.000 2.007 440 c CB -3.054 39.426 42.510 -0.051 0.000 1.264 440 c HN 0.798 nan 8.230 nan 0.000 0.777 441 T N -1.230 113.299 114.554 -0.042 0.000 2.881 441 T HA 0.708 5.060 4.350 0.004 0.000 0.278 441 T C 0.140 174.812 174.700 -0.046 0.000 0.982 441 T CA 0.350 62.425 62.100 -0.041 0.000 0.989 441 T CB 1.830 70.675 68.868 -0.039 0.000 1.058 441 T HN 0.767 nan 8.240 nan 0.000 0.529 442 T N -1.451 113.074 114.554 -0.048 0.000 2.932 442 T HA 0.726 5.078 4.350 0.004 0.000 0.289 442 T C -0.153 174.512 174.700 -0.058 0.000 1.039 442 T CA -0.659 61.407 62.100 -0.056 0.000 1.024 442 T CB 1.262 70.096 68.868 -0.056 0.000 1.090 442 T HN 1.384 nan 8.240 nan 0.000 0.496 443 V N -1.490 118.381 119.914 -0.072 0.000 3.007 443 V HA 0.846 4.968 4.120 0.004 0.000 0.311 443 V C -0.625 175.421 176.094 -0.080 0.000 1.120 443 V CA -0.849 61.410 62.300 -0.069 0.000 0.980 443 V CB 1.782 33.565 31.823 -0.067 0.000 1.033 443 V HN 1.051 nan 8.190 nan 0.000 0.429 444 T N 2.677 117.193 114.554 -0.062 0.000 2.771 444 T HA 0.563 4.915 4.350 0.004 0.000 0.281 444 T C -0.061 174.611 174.700 -0.047 0.000 0.982 444 T CA -0.365 61.700 62.100 -0.059 0.000 0.978 444 T CB 1.389 70.232 68.868 -0.043 0.000 0.930 444 T HN 0.780 nan 8.240 nan 0.000 0.447 445 V N 3.408 123.293 119.914 -0.048 0.000 2.599 445 V HA 0.285 4.407 4.120 0.004 0.000 0.300 445 V C 1.423 177.514 176.094 -0.005 0.000 1.034 445 V CA -0.191 62.102 62.300 -0.012 0.000 1.115 445 V CB 0.300 32.132 31.823 0.015 0.000 0.934 445 V HN 1.039 nan 8.190 nan 0.000 0.485 446 G N 3.055 111.855 108.800 0.001 0.000 2.636 446 G HA2 0.257 4.220 3.960 0.004 0.000 0.246 446 G HA3 0.257 4.220 3.960 0.004 0.000 0.246 446 G C 1.113 176.017 174.900 0.006 0.000 1.216 446 G CA 0.195 45.295 45.100 -0.000 0.000 0.854 446 G HN 1.020 nan 8.290 nan 0.000 0.572 447 S N -0.588 115.115 115.700 0.004 0.000 2.474 447 S HA -0.128 4.345 4.470 0.004 0.000 0.235 447 S C 1.430 176.036 174.600 0.010 0.000 0.997 447 S CA 1.394 59.598 58.200 0.007 0.000 0.949 447 S CB -0.061 63.141 63.200 0.004 0.000 0.766 447 S HN 0.673 nan 8.310 nan 0.000 0.517 448 D N 0.377 120.782 120.400 0.009 0.000 2.340 448 D HA 0.210 4.853 4.640 0.004 0.000 0.220 448 D C 1.478 177.786 176.300 0.014 0.000 1.039 448 D CA 0.622 54.629 54.000 0.011 0.000 0.866 448 D CB -0.750 40.055 40.800 0.008 0.000 0.913 448 D HN 0.569 nan 8.370 nan 0.000 0.523 449 G N -0.024 108.787 108.800 0.019 0.000 2.179 449 G HA2 -0.309 3.654 3.960 0.004 0.000 0.260 449 G HA3 -0.309 3.654 3.960 0.004 0.000 0.260 449 G C 0.130 175.045 174.900 0.025 0.000 0.977 449 G CA 0.040 45.157 45.100 0.028 0.000 0.641 449 G HN 0.437 nan 8.290 nan 0.000 0.533 450 N N -0.283 118.424 118.700 0.012 0.000 2.513 450 N HA 0.529 5.272 4.740 0.004 0.000 0.274 450 N C 0.067 175.580 175.510 0.005 0.000 1.189 450 N CA -0.149 52.901 53.050 -0.000 0.000 0.975 450 N CB 1.627 40.105 38.487 -0.015 0.000 1.157 450 N HN 0.150 nan 8.380 nan 0.000 0.465 451 V N 3.473 123.387 119.914 0.001 0.000 2.347 451 V HA 0.357 4.480 4.120 0.004 0.000 0.280 451 V C -2.125 173.952 176.094 -0.029 0.000 1.021 451 V CA -1.565 60.736 62.300 0.003 0.000 0.847 451 V CB 1.494 33.342 31.823 0.043 0.000 0.990 451 V HN 0.610 nan 8.190 nan 0.000 0.444 452 P HA 0.206 nan 4.420 nan 0.000 0.274 452 P C -0.539 176.728 177.300 -0.055 0.000 1.470 452 P CA -0.084 62.991 63.100 -0.041 0.000 1.001 452 P CB 0.870 32.552 31.700 -0.030 0.000 1.332 453 V N 7.055 126.925 119.914 -0.074 0.000 2.364 453 V HA 0.226 4.348 4.120 0.004 0.000 0.272 453 V C -2.031 173.982 176.094 -0.136 0.000 1.036 453 V CA -2.074 60.173 62.300 -0.088 0.000 0.880 453 V CB 1.048 32.821 31.823 -0.082 0.000 0.991 453 V HN 0.354 nan 8.190 nan 0.000 0.460 454 P HA 0.225 nan 4.420 nan 0.000 0.271 454 P C -0.418 176.758 177.300 -0.206 0.000 1.233 454 P CA 0.065 63.074 63.100 -0.151 0.000 0.764 454 P CB 0.348 31.992 31.700 -0.092 0.000 0.825 455 M N 3.029 122.406 119.600 -0.371 0.000 2.300 455 M HA 0.749 5.232 4.480 0.004 0.000 0.348 455 M C 0.014 176.163 176.300 -0.253 0.000 1.151 455 M CA -0.583 54.470 55.300 -0.412 0.000 1.046 455 M CB 1.534 33.566 32.600 -0.948 0.000 1.647 455 M HN 0.353 nan 8.290 nan 0.000 0.451 456 A N 1.023 123.782 122.820 -0.102 0.000 2.599 456 A HA 0.627 4.949 4.320 0.004 0.000 0.294 456 A C 0.392 177.987 177.584 0.018 0.000 1.055 456 A CA -0.116 51.910 52.037 -0.018 0.000 0.683 456 A CB 0.668 19.656 19.000 -0.020 0.000 1.278 456 A HN 1.227 nan 8.150 nan 0.000 0.412 457 G N 0.128 108.955 108.800 0.045 0.000 2.269 457 G HA2 0.137 4.099 3.960 0.004 0.000 0.277 457 G HA3 0.137 4.099 3.960 0.004 0.000 0.277 457 G C 1.881 176.822 174.900 0.067 0.000 1.008 457 G CA 1.628 46.760 45.100 0.052 0.000 0.774 457 G HN 2.935 nan 8.290 nan 0.000 0.511 458 G N -2.212 106.640 108.800 0.086 0.000 2.258 458 G HA2 -0.122 3.840 3.960 0.004 0.000 0.274 458 G HA3 -0.122 3.840 3.960 0.004 0.000 0.274 458 G C 0.337 175.293 174.900 0.093 0.000 1.021 458 G CA 0.540 45.707 45.100 0.112 0.000 0.798 458 G HN 1.131 nan 8.290 nan 0.000 0.507 459 L N 1.175 122.431 121.223 0.055 0.000 2.395 459 L HA 0.471 4.814 4.340 0.004 0.000 0.269 459 L C -1.193 175.698 176.870 0.035 0.000 1.133 459 L CA -2.419 52.441 54.840 0.034 0.000 0.812 459 L CB 0.489 42.554 42.059 0.010 0.000 1.125 459 L HN 0.028 nan 8.230 nan 0.000 0.452 460 P HA 0.218 nan 4.420 nan 0.000 0.275 460 P C -0.906 176.401 177.300 0.011 0.000 1.227 460 P CA -0.525 62.589 63.100 0.022 0.000 0.781 460 P CB 0.868 32.562 31.700 -0.011 0.000 0.906 461 R N 1.853 122.367 120.500 0.023 0.000 2.494 461 R HA 0.590 4.932 4.340 0.004 0.000 0.305 461 R C -0.915 175.402 176.300 0.029 0.000 0.959 461 R CA -1.065 55.042 56.100 0.012 0.000 0.864 461 R CB 1.508 31.810 30.300 0.003 0.000 1.159 461 R HN 0.250 nan 8.270 nan 0.000 0.446 462 V N 5.021 124.948 119.914 0.021 0.000 2.409 462 V HA 0.409 4.532 4.120 0.004 0.000 0.290 462 V C -0.041 176.086 176.094 0.054 0.000 1.017 462 V CA -0.703 61.621 62.300 0.040 0.000 0.841 462 V CB 1.784 33.614 31.823 0.011 0.000 1.003 462 V HN 0.505 nan 8.190 nan 0.000 0.426 463 L N 4.956 126.241 121.223 0.103 0.000 2.343 463 L HA 0.689 5.031 4.340 0.004 0.000 0.275 463 L C -0.936 176.065 176.870 0.218 0.000 1.056 463 L CA -0.704 54.200 54.840 0.105 0.000 0.804 463 L CB 1.505 43.627 42.059 0.105 0.000 1.203 463 L HN 0.637 nan 8.230 nan 0.000 0.440 464 Y N 2.977 123.244 120.300 -0.055 0.000 2.521 464 Y HA 0.361 4.912 4.550 0.002 0.000 0.332 464 Y C -2.692 173.128 175.900 -0.134 0.000 1.121 464 Y CA -2.086 55.998 58.100 -0.025 0.000 1.037 464 Y CB 2.328 40.784 38.460 -0.007 0.000 1.330 464 Y HN 0.333 nan 8.280 nan 0.000 0.452 465 P HA 0.101 nan 4.420 nan 0.000 0.263 465 P C 0.361 177.528 177.300 -0.221 0.000 1.195 465 P CA 0.578 63.425 63.100 -0.421 0.000 0.762 465 P CB 0.952 32.408 31.700 -0.406 0.000 0.799 466 T N 2.433 116.902 114.554 -0.141 0.000 2.746 466 T HA -0.202 4.151 4.350 0.004 0.000 0.267 466 T C 1.527 176.201 174.700 -0.044 0.000 1.039 466 T CA 1.770 63.832 62.100 -0.063 0.000 1.142 466 T CB -0.493 68.333 68.868 -0.069 0.000 0.866 466 T HN 0.614 nan 8.240 nan 0.000 0.444 467 E N 1.187 121.347 120.200 -0.067 0.000 2.160 467 E HA -0.186 4.166 4.350 0.004 0.000 0.195 467 E C 1.850 178.447 176.600 -0.005 0.000 0.991 467 E CA 0.915 57.292 56.400 -0.038 0.000 0.810 467 E CB -0.134 29.538 29.700 -0.046 0.000 0.742 467 E HN 0.172 nan 8.360 nan 0.000 0.466 468 K N 0.408 120.794 120.400 -0.024 0.000 2.418 468 K HA 0.116 4.438 4.320 0.004 0.000 0.195 468 K C 1.671 178.464 176.600 0.322 0.000 1.035 468 K CA 0.342 56.675 56.287 0.077 0.000 1.003 468 K CB 0.182 32.595 32.500 -0.144 0.000 0.793 468 K HN 0.319 nan 8.250 nan 0.000 0.494 469 L N 0.919 122.264 121.223 0.205 0.000 2.592 469 L HA 0.155 4.498 4.340 0.004 0.000 0.227 469 L C 0.551 177.424 176.870 0.006 0.000 1.127 469 L CA -0.397 54.483 54.840 0.067 0.000 0.884 469 L CB -0.112 41.930 42.059 -0.028 0.000 1.065 469 L HN -0.096 nan 8.230 nan 0.000 0.457 470 A N 0.127 122.988 122.820 0.069 0.000 2.566 470 A HA 0.335 4.657 4.320 0.004 0.000 0.245 470 A C 1.480 179.094 177.584 0.049 0.000 1.056 470 A CA 0.879 52.938 52.037 0.037 0.000 0.757 470 A CB -0.288 18.735 19.000 0.038 0.000 0.979 470 A HN 0.610 nan 8.150 nan 0.000 0.508 471 G N 1.595 110.400 108.800 0.009 0.000 2.253 471 G HA2 -0.227 3.736 3.960 0.004 0.000 0.251 471 G HA3 -0.227 3.736 3.960 0.004 0.000 0.251 471 G C 0.816 175.715 174.900 -0.002 0.000 0.998 471 G CA 1.049 46.158 45.100 0.014 0.000 0.621 471 G HN 2.244 nan 8.290 nan 0.000 0.524 472 S N -0.248 115.418 115.700 -0.057 0.000 2.624 472 S HA 0.569 5.041 4.470 0.004 0.000 0.263 472 S C 1.001 175.503 174.600 -0.164 0.000 1.287 472 S CA 0.521 58.624 58.200 -0.163 0.000 0.990 472 S CB 1.359 64.165 63.200 -0.656 0.000 0.950 472 S HN 0.361 nan 8.310 nan 0.000 0.561 473 K N 0.066 120.370 120.400 -0.160 0.000 2.444 473 K HA 0.287 4.609 4.320 0.004 0.000 0.193 473 K C -0.275 176.234 176.600 -0.152 0.000 1.024 473 K CA 0.084 56.297 56.287 -0.122 0.000 1.077 473 K CB -0.282 32.165 32.500 -0.088 0.000 0.833 473 K HN 0.570 nan 8.250 nan 0.000 0.517 474 I N 0.862 121.294 120.570 -0.230 0.000 2.471 474 I HA -0.073 4.100 4.170 0.004 0.000 0.286 474 I C 0.507 176.526 176.117 -0.164 0.000 1.079 474 I CA -0.147 61.021 61.300 -0.221 0.000 1.398 474 I CB 0.695 38.498 38.000 -0.330 0.000 1.403 474 I HN 0.265 nan 8.210 nan 0.000 0.530 475 c N 4.328 122.855 118.600 -0.122 0.000 4.365 475 c HA -0.184 4.389 4.570 0.004 0.000 0.299 475 c C 1.377 175.419 174.090 -0.081 0.000 1.409 475 c CA 0.080 56.354 56.329 -0.092 0.000 2.007 475 c CB -3.388 39.069 42.510 -0.089 0.000 1.264 475 c HN 0.956 nan 8.230 nan 0.000 0.777 476 S N 0.000 115.652 115.700 -0.079 0.000 2.498 476 S HA 0.000 4.473 4.470 0.004 0.000 0.327 476 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 476 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 476 S HN 0.000 nan 8.310 nan 0.000 0.517