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_A 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 0.000 177.713 177.584 0.216 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.641 19.000 -0.599 0.000 0.831 2 T N -0.329 114.330 114.554 0.174 0.000 2.847 2 T HA 0.622 4.974 4.350 0.003 0.000 0.279 2 T C -1.772 173.107 174.700 0.299 0.000 0.984 2 T CA -1.310 60.913 62.100 0.206 0.000 0.988 2 T CB 0.902 69.835 68.868 0.110 0.000 1.040 2 T HN 0.220 nan 8.240 nan 0.000 0.528 3 P HA -0.170 nan 4.420 nan 0.000 0.215 3 P C 1.723 179.062 177.300 0.066 0.000 1.163 3 P CA 2.050 65.236 63.100 0.144 0.000 0.894 3 P CB -0.393 31.426 31.700 0.199 0.000 0.791 4 A N -0.463 122.406 122.820 0.081 0.000 1.940 4 A HA -0.246 4.076 4.320 0.003 0.000 0.219 4 A C 2.026 179.642 177.584 0.054 0.000 1.176 4 A CA 2.211 54.281 52.037 0.056 0.000 0.631 4 A CB -1.463 17.565 19.000 0.047 0.000 0.814 4 A HN 0.116 nan 8.150 nan 0.000 0.446 5 D N -1.376 119.069 120.400 0.075 0.000 2.117 5 D HA -0.159 4.483 4.640 0.003 0.000 0.197 5 D C 1.569 177.884 176.300 0.026 0.000 0.987 5 D CA 1.015 55.046 54.000 0.053 0.000 0.829 5 D CB -0.371 40.471 40.800 0.069 0.000 0.961 5 D HN 0.742 nan 8.370 nan 0.000 0.460 6 W N 1.324 122.609 121.300 -0.025 0.000 2.519 6 W HA 0.065 4.729 4.660 0.007 0.000 0.266 6 W C 2.448 178.878 176.519 -0.149 0.000 1.253 6 W CA 0.127 57.402 57.345 -0.117 0.000 1.274 6 W CB 0.018 29.142 29.460 -0.560 0.000 1.114 6 W HN -0.096 nan 8.180 nan 0.000 0.596 7 R N 0.010 120.547 120.500 0.061 0.000 2.117 7 R HA -0.181 4.161 4.340 0.003 0.000 0.243 7 R C 2.118 178.465 176.300 0.079 0.000 1.143 7 R CA 1.890 58.023 56.100 0.055 0.000 0.968 7 R CB -0.818 29.511 30.300 0.047 0.000 0.863 7 R HN 0.183 nan 8.270 nan 0.000 0.444 8 S N 0.060 115.783 115.700 0.038 0.000 2.593 8 S HA 0.053 4.525 4.470 0.003 0.000 0.217 8 S C 0.589 175.180 174.600 -0.014 0.000 0.966 8 S CA -0.183 58.026 58.200 0.014 0.000 0.914 8 S CB 0.236 63.411 63.200 -0.042 0.000 0.776 8 S HN 0.059 nan 8.310 nan 0.000 0.523 9 Q N 1.523 121.337 119.800 0.023 0.000 2.256 9 Q HA 0.548 4.890 4.340 0.003 0.000 0.232 9 Q C -0.666 175.427 176.000 0.155 0.000 0.965 9 Q CA -0.125 55.688 55.803 0.018 0.000 0.908 9 Q CB 1.449 30.191 28.738 0.008 0.000 1.209 9 Q HN 0.296 nan 8.270 nan 0.000 0.489 10 S N 0.856 116.668 115.700 0.187 0.000 2.647 10 S HA 0.587 5.058 4.470 0.003 0.000 0.300 10 S C -0.866 174.031 174.600 0.494 0.000 1.129 10 S CA -0.619 57.770 58.200 0.315 0.000 1.029 10 S CB 0.368 63.681 63.200 0.189 0.000 1.007 10 S HN 0.450 nan 8.310 nan 0.000 0.484 11 I N 4.779 125.643 120.570 0.490 0.000 2.336 11 I HA 0.316 4.488 4.170 0.003 0.000 0.292 11 I C -0.876 175.301 176.117 0.099 0.000 0.991 11 I CA -0.803 60.735 61.300 0.396 0.000 1.227 11 I CB 1.141 39.411 38.000 0.451 0.000 1.366 11 I HN 0.655 nan 8.210 nan 0.000 0.466 12 Y N 7.843 127.931 120.300 -0.353 0.000 2.404 12 Y HA 0.325 4.878 4.550 0.004 0.000 0.344 12 Y C -0.675 175.095 175.900 -0.217 0.000 0.970 12 Y CA -0.788 56.917 58.100 -0.658 0.000 1.180 12 Y CB 0.621 38.530 38.460 -0.919 0.000 1.138 12 Y HN 0.417 nan 8.280 nan 0.000 0.510 13 F N 8.712 128.308 119.950 -0.590 0.000 2.404 13 F HA 0.613 5.143 4.527 0.005 0.000 0.345 13 F C -1.680 173.687 175.800 -0.722 0.000 1.110 13 F CA -1.442 56.133 58.000 -0.707 0.000 1.130 13 F CB 0.476 38.848 39.000 -1.046 0.000 1.129 13 F HN 0.406 nan 8.300 nan 0.000 0.500 14 L N 5.039 125.629 121.223 -1.056 0.000 2.393 14 L HA 0.594 4.936 4.340 0.003 0.000 0.260 14 L C -1.932 174.526 176.870 -0.686 0.000 1.002 14 L CA -1.064 53.240 54.840 -0.893 0.000 0.818 14 L CB 1.937 43.639 42.059 -0.594 0.000 1.369 14 L HN 0.467 nan 8.230 nan 0.000 0.412 15 L N 2.136 123.122 121.223 -0.396 0.000 2.265 15 L HA 0.295 4.637 4.340 0.003 0.000 0.288 15 L C 1.084 177.939 176.870 -0.026 0.000 1.058 15 L CA -0.256 54.499 54.840 -0.143 0.000 0.809 15 L CB 1.431 43.505 42.059 0.025 0.000 1.179 15 L HN 0.945 nan 8.230 nan 0.000 0.429 16 T N 0.941 115.430 114.554 -0.108 0.000 2.684 16 T HA -0.229 4.123 4.350 0.003 0.000 0.267 16 T C 1.413 176.092 174.700 -0.034 0.000 1.036 16 T CA 1.921 63.911 62.100 -0.183 0.000 1.148 16 T CB -0.091 68.361 68.868 -0.694 0.000 0.863 16 T HN 0.657 nan 8.240 nan 0.000 0.436 17 D N 0.291 120.731 120.400 0.066 0.000 2.265 17 D HA -0.095 4.547 4.640 0.003 0.000 0.208 17 D C 1.942 178.450 176.300 0.347 0.000 0.977 17 D CA 0.766 54.975 54.000 0.348 0.000 0.871 17 D CB 0.198 41.300 40.800 0.503 0.000 0.925 17 D HN 0.089 nan 8.370 nan 0.000 0.485 18 R N -1.119 119.522 120.500 0.236 0.000 2.476 18 R HA 0.114 4.456 4.340 0.003 0.000 0.276 18 R C 0.982 177.341 176.300 0.097 0.000 0.941 18 R CA -0.161 55.970 56.100 0.052 0.000 1.088 18 R CB -0.359 29.915 30.300 -0.044 0.000 1.216 18 R HN 0.261 nan 8.270 nan 0.000 0.533 19 F N 0.944 121.015 119.950 0.201 0.000 2.243 19 F HA 0.432 4.961 4.527 0.004 0.000 0.287 19 F C 0.048 176.189 175.800 0.568 0.000 1.067 19 F CA 0.255 58.405 58.000 0.250 0.000 1.304 19 F CB 0.412 39.520 39.000 0.180 0.000 1.087 19 F HN -0.112 nan 8.300 nan 0.000 0.513 20 A N 0.763 123.798 122.820 0.358 0.000 2.491 20 A HA 0.616 4.938 4.320 0.003 0.000 0.293 20 A C -0.745 176.851 177.584 0.020 0.000 1.047 20 A CA -0.780 51.327 52.037 0.116 0.000 0.735 20 A CB 0.845 19.783 19.000 -0.103 0.000 1.281 20 A HN 0.260 nan 8.150 nan 0.000 0.398 21 R N 0.823 121.132 120.500 -0.319 0.000 2.543 21 R HA 0.509 4.851 4.340 0.003 0.000 0.268 21 R C 0.934 177.123 176.300 -0.186 0.000 1.067 21 R CA -0.119 55.772 56.100 -0.350 0.000 1.142 21 R CB 0.606 30.510 30.300 -0.659 0.000 1.110 21 R HN 0.705 nan 8.270 nan 0.000 0.549 22 T N 0.867 115.345 114.554 -0.127 0.000 2.788 22 T HA -0.157 4.194 4.350 0.003 0.000 0.268 22 T C 1.092 175.738 174.700 -0.091 0.000 1.044 22 T CA 1.912 63.971 62.100 -0.069 0.000 1.139 22 T CB -0.263 68.581 68.868 -0.041 0.000 0.867 22 T HN 0.737 nan 8.240 nan 0.000 0.454 23 D N 0.454 120.774 120.400 -0.133 0.000 2.363 23 D HA 0.154 4.795 4.640 0.003 0.000 0.220 23 D C 1.492 177.709 176.300 -0.137 0.000 0.994 23 D CA 0.800 54.727 54.000 -0.122 0.000 0.890 23 D CB -0.806 39.920 40.800 -0.124 0.000 0.906 23 D HN 0.440 nan 8.370 nan 0.000 0.530 24 G N -0.069 108.623 108.800 -0.180 0.000 2.143 24 G HA2 -0.294 3.668 3.960 0.003 0.000 0.248 24 G HA3 -0.294 3.668 3.960 0.003 0.000 0.248 24 G C 0.287 175.093 174.900 -0.157 0.000 0.991 24 G CA 0.439 45.447 45.100 -0.153 0.000 0.689 24 G HN 0.670 nan 8.290 nan 0.000 0.522 25 S N -0.108 115.432 115.700 -0.267 0.000 2.562 25 S HA 0.475 4.947 4.470 0.003 0.000 0.281 25 S C 1.662 176.144 174.600 -0.196 0.000 1.333 25 S CA 1.146 59.211 58.200 -0.225 0.000 1.052 25 S CB 0.704 63.743 63.200 -0.267 0.000 0.884 25 S HN 1.186 nan 8.310 nan 0.000 0.506 26 T N 0.242 114.790 114.554 -0.010 0.000 3.145 26 T HA 0.191 4.543 4.350 0.003 0.000 0.255 26 T C 1.036 175.851 174.700 0.192 0.000 1.039 26 T CA 0.317 62.497 62.100 0.133 0.000 0.928 26 T CB -0.250 68.674 68.868 0.092 0.000 1.029 26 T HN 0.710 nan 8.240 nan 0.000 0.554 27 T N -2.274 112.358 114.554 0.129 0.000 3.009 27 T HA 0.567 4.919 4.350 0.003 0.000 0.267 27 T C 0.972 175.757 174.700 0.143 0.000 0.942 27 T CA 0.156 62.328 62.100 0.119 0.000 0.883 27 T CB -0.205 68.691 68.868 0.047 0.000 1.192 27 T HN 0.477 nan 8.240 nan 0.000 0.524 28 A N 2.666 125.557 122.820 0.118 0.000 2.580 28 A HA 0.422 4.744 4.320 0.003 0.000 0.244 28 A C 0.714 178.502 177.584 0.340 0.000 1.045 28 A CA 0.160 52.280 52.037 0.138 0.000 0.761 28 A CB -0.613 18.348 19.000 -0.065 0.000 0.962 28 A HN 0.431 nan 8.150 nan 0.000 0.512 29 T N 1.848 116.510 114.554 0.179 0.000 2.934 29 T HA 0.226 4.578 4.350 0.003 0.000 0.306 29 T C 0.077 174.875 174.700 0.163 0.000 1.042 29 T CA 0.636 62.813 62.100 0.128 0.000 1.145 29 T CB 0.076 68.984 68.868 0.066 0.000 0.982 29 T HN 0.956 nan 8.240 nan 0.000 0.544 30 c N 6.074 124.706 118.600 0.053 0.000 3.078 30 c HA 0.366 4.938 4.570 0.003 0.000 0.320 30 c C -0.224 173.804 174.090 -0.104 0.000 1.039 30 c CA -1.224 55.089 56.329 -0.027 0.000 1.386 30 c CB -0.647 41.788 42.510 -0.125 0.000 1.836 30 c HN 0.894 nan 8.230 nan 0.000 0.514 31 N N 2.477 121.132 118.700 -0.074 0.000 2.402 31 N HA 0.121 4.863 4.740 0.003 0.000 0.252 31 N C 1.380 176.826 175.510 -0.107 0.000 1.118 31 N CA 0.636 53.636 53.050 -0.083 0.000 0.945 31 N CB 1.584 40.042 38.487 -0.048 0.000 1.147 31 N HN 0.793 nan 8.380 nan 0.000 0.495 32 T N 0.877 115.356 114.554 -0.125 0.000 2.915 32 T HA -0.069 4.282 4.350 0.003 0.000 0.269 32 T C 1.671 176.320 174.700 -0.085 0.000 1.071 32 T CA 0.952 62.971 62.100 -0.136 0.000 1.132 32 T CB -0.208 68.592 68.868 -0.113 0.000 0.878 32 T HN 0.403 nan 8.240 nan 0.000 0.479 33 A N 1.809 124.595 122.820 -0.056 0.000 2.121 33 A HA -0.043 4.279 4.320 0.003 0.000 0.218 33 A C 2.024 179.609 177.584 0.001 0.000 1.154 33 A CA 1.357 53.383 52.037 -0.018 0.000 0.679 33 A CB -0.575 18.416 19.000 -0.016 0.000 0.795 33 A HN 0.425 nan 8.150 nan 0.000 0.458 34 D N -0.663 119.724 120.400 -0.023 0.000 2.277 34 D HA -0.033 4.609 4.640 0.003 0.000 0.208 34 D C 0.407 176.714 176.300 0.011 0.000 0.962 34 D CA 0.660 54.660 54.000 -0.001 0.000 0.865 34 D CB -0.246 40.544 40.800 -0.017 0.000 0.939 34 D HN 0.554 nan 8.370 nan 0.000 0.510 35 Q N -0.670 119.099 119.800 -0.051 0.000 2.475 35 Q HA -0.217 4.125 4.340 0.003 0.000 0.280 35 Q C -0.450 175.517 176.000 -0.056 0.000 1.234 35 Q CA 0.800 56.583 55.803 -0.034 0.000 0.873 35 Q CB -1.313 27.560 28.738 0.225 0.000 1.256 35 Q HN 0.316 nan 8.270 nan 0.000 0.475 36 K N -0.206 120.093 120.400 -0.168 0.000 2.221 36 K HA 0.425 4.747 4.320 0.003 0.000 0.243 36 K C -0.602 175.918 176.600 -0.134 0.000 0.968 36 K CA -0.964 55.283 56.287 -0.065 0.000 0.846 36 K CB 0.801 33.319 32.500 0.030 0.000 1.141 36 K HN -0.042 nan 8.250 nan 0.000 0.434 37 Y N 0.342 120.676 120.300 0.055 0.000 2.881 37 Y HA -0.181 4.371 4.550 0.002 0.000 0.335 37 Y C 1.099 177.030 175.900 0.051 0.000 1.263 37 Y CA 0.184 58.331 58.100 0.079 0.000 1.572 37 Y CB 0.083 38.586 38.460 0.071 0.000 1.237 37 Y HN 0.587 nan 8.280 nan 0.000 0.568 38 c N 1.310 120.053 118.600 0.238 0.000 2.926 38 c HA 0.323 4.895 4.570 0.003 0.000 0.272 38 c C 1.624 175.926 174.090 0.352 0.000 1.249 38 c CA 0.424 56.920 56.329 0.279 0.000 1.691 38 c CB -0.663 42.011 42.510 0.273 0.000 1.983 38 c HN 1.210 nan 8.230 nan 0.000 0.615 39 G N 0.592 109.581 108.800 0.314 0.000 2.134 39 G HA2 -0.042 3.920 3.960 0.003 0.000 0.209 39 G HA3 -0.042 3.920 3.960 0.003 0.000 0.209 39 G C 0.300 175.271 174.900 0.119 0.000 0.993 39 G CA -0.103 45.088 45.100 0.152 0.000 0.669 39 G HN 0.772 nan 8.290 nan 0.000 0.519 40 G N 0.033 109.019 108.800 0.310 0.000 2.491 40 G HA2 0.653 4.615 3.960 0.003 0.000 0.242 40 G HA3 0.653 4.615 3.960 0.003 0.000 0.242 40 G C 0.431 175.426 174.900 0.157 0.000 1.266 40 G CA 1.303 46.568 45.100 0.275 0.000 0.844 40 G HN 1.531 nan 8.290 nan 0.000 0.571 41 T N -1.827 112.775 114.554 0.079 0.000 2.812 41 T HA 0.372 4.724 4.350 0.003 0.000 0.294 41 T C 0.555 175.290 174.700 0.059 0.000 1.159 41 T CA -0.900 61.190 62.100 -0.017 0.000 1.008 41 T CB 1.313 70.188 68.868 0.011 0.000 1.289 41 T HN 0.484 nan 8.240 nan 0.000 0.514 42 W N 0.291 121.671 121.300 0.134 0.000 2.409 42 W HA 0.005 4.666 4.660 0.001 0.000 0.299 42 W C 2.435 179.011 176.519 0.094 0.000 1.203 42 W CA 0.977 58.381 57.345 0.098 0.000 1.298 42 W CB -1.043 28.467 29.460 0.083 0.000 1.127 42 W HN 0.753 nan 8.180 nan 0.000 0.528 43 Q N 0.599 120.572 119.800 0.288 0.000 2.077 43 Q HA -0.129 4.213 4.340 0.003 0.000 0.206 43 Q C 2.382 178.465 176.000 0.137 0.000 0.989 43 Q CA 2.694 58.602 55.803 0.175 0.000 0.853 43 Q CB -1.224 27.586 28.738 0.120 0.000 0.907 43 Q HN 0.184 nan 8.270 nan 0.000 0.418 44 G N 0.496 109.369 108.800 0.122 0.000 2.513 44 G HA2 -0.274 3.687 3.960 0.003 0.000 0.219 44 G HA3 -0.274 3.687 3.960 0.003 0.000 0.219 44 G C 1.493 176.507 174.900 0.190 0.000 1.160 44 G CA 1.228 46.388 45.100 0.100 0.000 0.767 44 G HN 0.457 nan 8.290 nan 0.000 0.571 45 I N 0.578 121.338 120.570 0.316 0.000 2.179 45 I HA -0.144 4.028 4.170 0.003 0.000 0.242 45 I C 2.697 178.977 176.117 0.272 0.000 1.088 45 I CA 0.762 62.320 61.300 0.430 0.000 1.357 45 I CB -0.262 37.941 38.000 0.339 0.000 1.051 45 I HN 0.162 nan 8.210 nan 0.000 0.409 46 I N 0.840 121.526 120.570 0.193 0.000 2.151 46 I HA -0.345 3.827 4.170 0.003 0.000 0.243 46 I C 1.934 178.111 176.117 0.099 0.000 1.080 46 I CA 1.524 62.901 61.300 0.128 0.000 1.339 46 I CB -0.607 37.457 38.000 0.106 0.000 1.039 46 I HN 0.262 nan 8.210 nan 0.000 0.409 47 D N 0.673 121.120 120.400 0.079 0.000 2.309 47 D HA -0.113 4.529 4.640 0.003 0.000 0.212 47 D C 1.683 177.981 176.300 -0.004 0.000 0.968 47 D CA 1.045 55.059 54.000 0.024 0.000 0.882 47 D CB -0.075 40.719 40.800 -0.010 0.000 0.918 47 D HN 0.257 nan 8.370 nan 0.000 0.503 48 K N 0.182 120.608 120.400 0.044 0.000 2.414 48 K HA 0.215 4.537 4.320 0.003 0.000 0.204 48 K C 1.747 178.459 176.600 0.187 0.000 1.026 48 K CA -0.176 56.125 56.287 0.024 0.000 1.108 48 K CB 0.700 33.116 32.500 -0.139 0.000 0.855 48 K HN 0.192 nan 8.250 nan 0.000 0.517 49 L N 0.685 121.996 121.223 0.148 0.000 2.127 49 L HA -0.215 4.127 4.340 0.003 0.000 0.211 49 L C 1.423 178.357 176.870 0.107 0.000 1.089 49 L CA 1.163 56.078 54.840 0.125 0.000 0.757 49 L CB -0.241 41.872 42.059 0.089 0.000 0.899 49 L HN 0.088 nan 8.230 nan 0.000 0.434 50 D N -0.845 119.615 120.400 0.099 0.000 2.144 50 D HA -0.232 4.410 4.640 0.003 0.000 0.199 50 D C 1.851 178.236 176.300 0.143 0.000 0.984 50 D CA 1.117 55.171 54.000 0.091 0.000 0.834 50 D CB -0.198 40.643 40.800 0.069 0.000 0.955 50 D HN 0.316 nan 8.370 nan 0.000 0.465 51 Y N 1.380 121.711 120.300 0.051 0.000 2.128 51 Y HA -0.209 4.342 4.550 0.003 0.000 0.284 51 Y C 2.165 178.151 175.900 0.144 0.000 1.154 51 Y CA 1.456 59.635 58.100 0.132 0.000 1.149 51 Y CB -0.415 38.092 38.460 0.078 0.000 0.976 51 Y HN -0.085 nan 8.280 nan 0.000 0.505 52 I N 0.026 120.650 120.570 0.090 0.000 2.202 52 I HA -0.314 3.858 4.170 0.003 0.000 0.242 52 I C 2.624 178.696 176.117 -0.076 0.000 1.091 52 I CA 1.788 62.975 61.300 -0.188 0.000 1.368 52 I CB -0.495 37.382 38.000 -0.205 0.000 1.058 52 I HN 0.304 nan 8.210 nan 0.000 0.410 53 Q N 0.790 120.588 119.800 -0.004 0.000 2.170 53 Q HA -0.161 4.181 4.340 0.003 0.000 0.203 53 Q C 2.207 178.177 176.000 -0.050 0.000 0.976 53 Q CA 1.595 57.396 55.803 -0.003 0.000 0.858 53 Q CB -0.267 28.479 28.738 0.013 0.000 0.907 53 Q HN 0.580 nan 8.270 nan 0.000 0.433 54 G N 0.530 109.318 108.800 -0.020 0.000 2.485 54 G HA2 -0.255 3.707 3.960 0.003 0.000 0.221 54 G HA3 -0.255 3.707 3.960 0.003 0.000 0.221 54 G C 1.199 176.001 174.900 -0.163 0.000 1.115 54 G CA 0.694 45.800 45.100 0.011 0.000 0.751 54 G HN 0.330 nan 8.290 nan 0.000 0.567 55 M N 0.121 119.467 119.600 -0.424 0.000 2.561 55 M HA 0.238 4.720 4.480 0.003 0.000 0.238 55 M C 1.791 177.723 176.300 -0.612 0.000 1.131 55 M CA 0.700 55.592 55.300 -0.679 0.000 1.046 55 M CB 0.525 32.660 32.600 -0.776 0.000 1.532 55 M HN 0.353 nan 8.290 nan 0.000 0.497 56 G N 0.180 108.738 108.800 -0.403 0.000 2.175 56 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 56 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 56 G C -0.050 174.620 174.900 -0.384 0.000 0.982 56 G CA -0.558 44.319 45.100 -0.372 0.000 0.641 56 G HN 0.337 nan 8.290 nan 0.000 0.527 57 F N 1.124 121.001 119.950 -0.122 0.000 2.506 57 F HA 0.471 5.001 4.527 0.004 0.000 0.351 57 F C 1.874 177.639 175.800 -0.058 0.000 1.136 57 F CA 0.949 58.915 58.000 -0.055 0.000 1.298 57 F CB 1.251 40.237 39.000 -0.022 0.000 1.145 57 F HN 0.112 nan 8.300 nan 0.000 0.593 58 T N -1.114 113.534 114.554 0.158 0.000 3.084 58 T HA 0.731 5.083 4.350 0.003 0.000 0.270 58 T C -0.070 174.635 174.700 0.009 0.000 1.008 58 T CA 0.202 62.299 62.100 -0.006 0.000 0.900 58 T CB -0.198 68.586 68.868 -0.141 0.000 1.084 58 T HN 0.774 nan 8.240 nan 0.000 0.538 59 A N 1.424 124.350 122.820 0.177 0.000 2.601 59 A HA 0.753 5.075 4.320 0.003 0.000 0.291 59 A C -1.396 176.368 177.584 0.299 0.000 1.075 59 A CA -1.189 51.002 52.037 0.257 0.000 0.671 59 A CB 0.942 20.166 19.000 0.372 0.000 1.277 59 A HN 0.789 nan 8.150 nan 0.000 0.417 60 I N -2.630 118.132 120.570 0.319 0.000 2.785 60 I HA 0.901 5.073 4.170 0.003 0.000 0.302 60 I C -1.084 175.279 176.117 0.410 0.000 1.069 60 I CA -0.817 60.656 61.300 0.288 0.000 1.045 60 I CB 2.123 40.226 38.000 0.171 0.000 1.236 60 I HN 0.866 nan 8.210 nan 0.000 0.429 61 W N 8.154 129.567 121.300 0.189 0.000 2.471 61 W HA 0.751 5.415 4.660 0.007 0.000 0.318 61 W C -1.410 175.239 176.519 0.217 0.000 1.034 61 W CA -1.919 55.535 57.345 0.182 0.000 1.224 61 W CB 0.731 30.254 29.460 0.105 0.000 1.335 61 W HN 0.645 nan 8.180 nan 0.000 0.452 62 I N 3.780 124.660 120.570 0.515 0.000 2.648 62 I HA 0.724 4.896 4.170 0.003 0.000 0.304 62 I C 0.709 177.068 176.117 0.404 0.000 1.009 62 I CA -0.784 60.700 61.300 0.307 0.000 1.114 62 I CB 1.823 39.959 38.000 0.226 0.000 1.293 62 I HN 0.473 nan 8.210 nan 0.000 0.449 63 T N 1.699 116.385 114.554 0.221 0.000 2.748 63 T HA 0.357 4.709 4.350 0.003 0.000 0.304 63 T C -2.404 172.363 174.700 0.112 0.000 1.041 63 T CA -1.110 61.090 62.100 0.167 0.000 1.033 63 T CB -0.047 68.832 68.868 0.019 0.000 0.995 63 T HN 0.491 nan 8.240 nan 0.000 0.536 64 P HA 0.127 nan 4.420 nan 0.000 0.268 64 P C 0.916 178.379 177.300 0.272 0.000 1.208 64 P CA -0.342 62.821 63.100 0.105 0.000 0.777 64 P CB 0.348 32.046 31.700 -0.002 0.000 0.875 65 V N -1.581 118.542 119.914 0.349 0.000 3.661 65 V HA 0.112 4.234 4.120 0.003 0.000 0.271 65 V C 0.583 176.942 176.094 0.442 0.000 1.315 65 V CA 0.482 63.091 62.300 0.515 0.000 1.072 65 V CB -1.065 30.972 31.823 0.356 0.000 0.830 65 V HN 0.560 nan 8.190 nan 0.000 0.443 66 T N 0.512 115.282 114.554 0.360 0.000 2.898 66 T HA 0.653 5.005 4.350 0.003 0.000 0.301 66 T C 0.453 175.307 174.700 0.256 0.000 1.049 66 T CA 0.254 62.549 62.100 0.325 0.000 1.095 66 T CB 1.168 70.219 68.868 0.306 0.000 0.976 66 T HN 1.063 nan 8.240 nan 0.000 0.539 67 A N 2.888 125.843 122.820 0.225 0.000 2.520 67 A HA 0.340 4.662 4.320 0.003 0.000 0.245 67 A C 0.669 178.366 177.584 0.188 0.000 1.072 67 A CA -0.468 51.673 52.037 0.173 0.000 0.761 67 A CB -0.075 19.022 19.000 0.162 0.000 1.004 67 A HN 0.797 nan 8.150 nan 0.000 0.499 68 Q N 0.689 120.591 119.800 0.171 0.000 2.195 68 Q HA 0.465 4.807 4.340 0.003 0.000 0.250 68 Q C -0.143 175.986 176.000 0.215 0.000 0.988 68 Q CA -0.951 54.985 55.803 0.222 0.000 0.911 68 Q CB 0.994 29.861 28.738 0.215 0.000 1.258 68 Q HN 0.792 nan 8.270 nan 0.000 0.475 69 L N -0.083 121.295 121.223 0.258 0.000 2.559 69 L HA 0.097 4.439 4.340 0.003 0.000 0.282 69 L C -1.653 175.313 176.870 0.160 0.000 1.232 69 L CA -0.302 54.644 54.840 0.176 0.000 0.885 69 L CB -0.407 41.737 42.059 0.142 0.000 1.131 69 L HN 0.385 nan 8.230 nan 0.000 0.498 70 P HA 0.009 nan 4.420 nan 0.000 0.235 70 P C 0.080 177.439 177.300 0.098 0.000 1.177 70 P CA 0.547 63.701 63.100 0.089 0.000 0.785 70 P CB 0.402 32.124 31.700 0.038 0.000 0.885 71 Q N 0.085 119.924 119.800 0.066 0.000 2.368 71 Q HA 0.287 4.629 4.340 0.003 0.000 0.237 71 Q C 0.048 176.115 176.000 0.111 0.000 0.987 71 Q CA 0.445 56.276 55.803 0.047 0.000 0.896 71 Q CB -0.043 28.677 28.738 -0.031 0.000 1.241 71 Q HN -0.135 nan 8.270 nan 0.000 0.485 72 T N 2.023 116.635 114.554 0.096 0.000 2.782 72 T HA 0.233 4.585 4.350 0.003 0.000 0.298 72 T C 0.150 174.901 174.700 0.084 0.000 0.944 72 T CA -0.468 61.706 62.100 0.122 0.000 1.001 72 T CB -0.200 68.731 68.868 0.105 0.000 0.932 72 T HN 0.720 nan 8.240 nan 0.000 0.524 73 T N 0.827 115.448 114.554 0.111 0.000 2.732 73 T HA 0.437 4.789 4.350 0.003 0.000 0.287 73 T C 1.910 176.621 174.700 0.019 0.000 0.993 73 T CA -0.284 61.822 62.100 0.010 0.000 0.966 73 T CB 0.536 69.364 68.868 -0.067 0.000 1.047 73 T HN 0.414 nan 8.240 nan 0.000 0.527 74 A N -0.139 122.613 122.820 -0.113 0.000 2.070 74 A HA 0.028 4.350 4.320 0.003 0.000 0.220 74 A C 1.448 179.091 177.584 0.099 0.000 1.159 74 A CA 0.954 52.935 52.037 -0.094 0.000 0.656 74 A CB -0.979 17.870 19.000 -0.252 0.000 0.800 74 A HN 0.837 nan 8.150 nan 0.000 0.453 75 Y N -0.495 119.897 120.300 0.154 0.000 2.571 75 Y HA 0.434 4.985 4.550 0.001 0.000 0.275 75 Y C 1.463 177.587 175.900 0.373 0.000 1.179 75 Y CA -0.391 57.864 58.100 0.259 0.000 1.242 75 Y CB -0.698 37.964 38.460 0.336 0.000 1.126 75 Y HN 0.476 nan 8.280 nan 0.000 0.524 76 G N 0.015 109.069 108.800 0.425 0.000 2.582 76 G HA2 -0.190 3.772 3.960 0.003 0.000 0.222 76 G HA3 -0.190 3.772 3.960 0.003 0.000 0.222 76 G C -0.980 174.165 174.900 0.407 0.000 1.311 76 G CA -0.841 44.474 45.100 0.357 0.000 0.915 76 G HN 0.052 nan 8.290 nan 0.000 0.528 77 D N 0.263 120.830 120.400 0.279 0.000 2.383 77 D HA 0.556 5.198 4.640 0.003 0.000 0.248 77 D C 1.122 177.384 176.300 -0.063 0.000 1.170 77 D CA 0.537 54.624 54.000 0.145 0.000 0.977 77 D CB 1.188 41.917 40.800 -0.118 0.000 1.120 77 D HN 1.074 nan 8.370 nan 0.000 0.481 78 A N 1.108 123.821 122.820 -0.178 0.000 2.916 78 A HA 0.002 4.324 4.320 0.003 0.000 0.254 78 A C 0.859 177.863 177.584 -0.967 0.000 1.544 78 A CA -0.169 51.485 52.037 -0.638 0.000 1.224 78 A CB -1.391 17.610 19.000 0.003 0.000 1.012 78 A HN 0.594 nan 8.150 nan 0.000 0.636 79 Y N -0.968 118.688 120.300 -1.073 0.000 2.421 79 Y HA -0.183 4.370 4.550 0.006 0.000 0.292 79 Y C 1.750 177.484 175.900 -0.276 0.000 1.136 79 Y CA 1.370 58.972 58.100 -0.829 0.000 1.255 79 Y CB -1.014 37.079 38.460 -0.613 0.000 0.991 79 Y HN 0.648 nan 8.280 nan 0.000 0.552 80 H N -1.549 117.024 119.070 -0.827 0.000 2.548 80 H HA 0.409 4.966 4.556 0.002 0.000 0.268 80 H C 1.940 177.047 175.328 -0.369 0.000 0.975 80 H CA -0.068 55.684 56.048 -0.493 0.000 1.195 80 H CB -0.297 29.134 29.762 -0.551 0.000 1.397 80 H HN 0.384 nan 8.280 nan 0.000 0.572 81 G N -0.078 108.527 108.800 -0.324 0.000 2.176 81 G HA2 -0.356 3.606 3.960 0.003 0.000 0.253 81 G HA3 -0.356 3.606 3.960 0.003 0.000 0.253 81 G C 0.315 175.121 174.900 -0.157 0.000 0.979 81 G CA 0.469 45.471 45.100 -0.163 0.000 0.641 81 G HN 0.520 nan 8.290 nan 0.000 0.530 82 Y N -1.147 119.281 120.300 0.214 0.000 2.468 82 Y HA 0.424 4.974 4.550 -0.000 0.000 0.268 82 Y C 0.681 176.860 175.900 0.465 0.000 1.177 82 Y CA -0.659 57.593 58.100 0.253 0.000 1.265 82 Y CB 0.388 38.934 38.460 0.143 0.000 1.103 82 Y HN 0.360 nan 8.280 nan 0.000 0.522 83 W N 2.737 124.263 121.300 0.378 0.000 1.817 83 W HA 0.337 4.997 4.660 -0.001 0.000 0.289 83 W C -0.166 176.495 176.519 0.236 0.000 0.841 83 W CA -1.577 55.958 57.345 0.317 0.000 2.216 83 W CB -0.460 29.169 29.460 0.282 0.000 2.396 83 W HN 0.118 nan 8.180 nan 0.000 0.421 84 Q N -0.236 119.802 119.800 0.396 0.000 2.354 84 Q HA 0.316 4.658 4.340 0.003 0.000 0.244 84 Q C 0.263 176.454 176.000 0.318 0.000 0.969 84 Q CA 0.195 56.176 55.803 0.297 0.000 0.885 84 Q CB 1.597 30.469 28.738 0.225 0.000 1.241 84 Q HN 0.399 nan 8.270 nan 0.000 0.461 85 Q N 0.099 120.090 119.800 0.320 0.000 2.384 85 Q HA 0.106 4.448 4.340 0.003 0.000 0.264 85 Q C -0.632 175.567 176.000 0.332 0.000 0.825 85 Q CA 0.098 56.162 55.803 0.435 0.000 0.984 85 Q CB 0.995 29.989 28.738 0.426 0.000 1.183 85 Q HN 0.672 nan 8.270 nan 0.000 0.537 86 D N 1.221 121.757 120.400 0.227 0.000 2.454 86 D HA 0.169 4.811 4.640 0.003 0.000 0.247 86 D C 0.579 176.967 176.300 0.145 0.000 1.129 86 D CA -0.398 53.708 54.000 0.176 0.000 0.877 86 D CB 1.084 41.988 40.800 0.174 0.000 1.082 86 D HN 0.234 nan 8.370 nan 0.000 0.537 87 I N 0.398 120.977 120.570 0.015 0.000 2.928 87 I HA 0.025 4.197 4.170 0.003 0.000 0.266 87 I C 0.370 176.536 176.117 0.082 0.000 1.234 87 I CA 0.412 61.671 61.300 -0.067 0.000 1.483 87 I CB -0.186 37.457 38.000 -0.595 0.000 1.097 87 I HN 0.151 nan 8.210 nan 0.000 0.455 88 Y N 1.754 122.206 120.300 0.252 0.000 2.461 88 Y HA 0.333 4.884 4.550 0.000 0.000 0.277 88 Y C 0.811 176.854 175.900 0.238 0.000 1.182 88 Y CA -0.349 57.920 58.100 0.282 0.000 1.276 88 Y CB -0.019 38.545 38.460 0.174 0.000 1.087 88 Y HN 0.117 nan 8.280 nan 0.000 0.519 89 S N -0.239 115.654 115.700 0.322 0.000 2.638 89 S HA 0.639 5.111 4.470 0.003 0.000 0.302 89 S C -0.644 174.119 174.600 0.272 0.000 1.096 89 S CA -0.809 57.551 58.200 0.267 0.000 0.953 89 S CB 1.786 65.105 63.200 0.199 0.000 1.107 89 S HN 0.002 nan 8.310 nan 0.000 0.503 90 L N 1.929 123.308 121.223 0.259 0.000 2.360 90 L HA 0.461 4.803 4.340 0.003 0.000 0.271 90 L C 0.366 177.360 176.870 0.207 0.000 1.057 90 L CA -0.918 54.100 54.840 0.297 0.000 0.803 90 L CB 0.577 42.863 42.059 0.378 0.000 1.207 90 L HN 0.550 nan 8.230 nan 0.000 0.445 91 N N 1.432 120.242 118.700 0.183 0.000 2.400 91 N HA -0.032 4.710 4.740 0.003 0.000 0.267 91 N C 0.677 176.027 175.510 -0.266 0.000 1.208 91 N CA 0.369 53.363 53.050 -0.094 0.000 0.951 91 N CB 0.700 39.034 38.487 -0.255 0.000 1.227 91 N HN 0.549 nan 8.380 nan 0.000 0.488 92 E N 2.413 122.499 120.200 -0.190 0.000 2.331 92 E HA -0.180 4.172 4.350 0.003 0.000 0.199 92 E C 0.806 177.201 176.600 -0.342 0.000 1.008 92 E CA 0.941 57.232 56.400 -0.181 0.000 0.843 92 E CB 0.109 29.741 29.700 -0.113 0.000 0.761 92 E HN 0.651 nan 8.360 nan 0.000 0.507 93 N N -0.493 117.851 118.700 -0.593 0.000 2.205 93 N HA -0.182 4.560 4.740 0.003 0.000 0.186 93 N C 0.827 176.032 175.510 -0.509 0.000 1.015 93 N CA 1.077 53.717 53.050 -0.682 0.000 0.862 93 N CB -0.038 37.771 38.487 -1.131 0.000 0.986 93 N HN 0.242 nan 8.380 nan 0.000 0.429 94 Y N -0.731 119.236 120.300 -0.556 0.000 2.500 94 Y HA 0.392 4.943 4.550 0.002 0.000 0.270 94 Y C 1.557 177.011 175.900 -0.743 0.000 1.134 94 Y CA 0.082 57.647 58.100 -0.893 0.000 1.293 94 Y CB -0.090 37.244 38.460 -1.876 0.000 1.063 94 Y HN 0.029 nan 8.280 nan 0.000 0.534 95 G N -0.429 108.208 108.800 -0.271 0.000 2.302 95 G HA2 0.201 4.163 3.960 0.003 0.000 0.276 95 G HA3 0.201 4.163 3.960 0.003 0.000 0.276 95 G C -0.644 174.450 174.900 0.323 0.000 1.316 95 G CA -0.535 44.641 45.100 0.127 0.000 0.988 95 G HN 0.240 nan 8.290 nan 0.000 0.479 96 T N -2.213 112.577 114.554 0.394 0.000 2.938 96 T HA 0.756 5.107 4.350 0.003 0.000 0.285 96 T C 1.817 176.718 174.700 0.335 0.000 1.028 96 T CA 0.707 63.002 62.100 0.324 0.000 1.005 96 T CB 1.494 70.481 68.868 0.198 0.000 1.157 96 T HN 2.180 nan 8.240 nan 0.000 0.550 97 A N 0.732 123.709 122.820 0.262 0.000 1.958 97 A HA -0.166 4.156 4.320 0.003 0.000 0.221 97 A C 1.942 179.652 177.584 0.210 0.000 1.178 97 A CA 2.123 54.323 52.037 0.272 0.000 0.642 97 A CB -1.200 17.993 19.000 0.322 0.000 0.816 97 A HN 0.917 nan 8.150 nan 0.000 0.453 98 D N 0.044 120.546 120.400 0.170 0.000 2.144 98 D HA -0.120 4.522 4.640 0.003 0.000 0.199 98 D C 1.245 177.617 176.300 0.120 0.000 0.984 98 D CA 1.365 55.442 54.000 0.127 0.000 0.834 98 D CB -0.374 40.490 40.800 0.107 0.000 0.955 98 D HN 0.451 nan 8.370 nan 0.000 0.465 99 D N 0.604 121.108 120.400 0.172 0.000 2.144 99 D HA -0.074 4.567 4.640 0.003 0.000 0.200 99 D C 2.262 178.611 176.300 0.082 0.000 0.978 99 D CA 0.118 54.242 54.000 0.208 0.000 0.833 99 D CB -0.136 40.901 40.800 0.395 0.000 0.961 99 D HN 0.197 nan 8.370 nan 0.000 0.470 100 L N 0.766 121.896 121.223 -0.155 0.000 2.093 100 L HA -0.144 4.198 4.340 0.003 0.000 0.208 100 L C 2.194 178.932 176.870 -0.219 0.000 1.085 100 L CA 1.215 55.686 54.840 -0.614 0.000 0.755 100 L CB -0.013 41.345 42.059 -1.167 0.000 0.904 100 L HN -0.052 nan 8.230 nan 0.000 0.435 101 K N -0.338 120.066 120.400 0.006 0.000 2.057 101 K HA -0.148 4.174 4.320 0.003 0.000 0.207 101 K C 2.072 178.677 176.600 0.008 0.000 1.049 101 K CA 1.308 57.631 56.287 0.060 0.000 0.931 101 K CB -0.180 32.374 32.500 0.090 0.000 0.714 101 K HN 0.358 nan 8.250 nan 0.000 0.440 102 A N 1.274 124.106 122.820 0.020 0.000 1.972 102 A HA -0.161 4.161 4.320 0.003 0.000 0.219 102 A C 2.045 179.630 177.584 0.001 0.000 1.169 102 A CA 1.151 53.203 52.037 0.025 0.000 0.635 102 A CB -0.426 18.609 19.000 0.057 0.000 0.810 102 A HN 0.239 nan 8.150 nan 0.000 0.446 103 L N -0.509 120.702 121.223 -0.020 0.000 2.027 103 L HA -0.056 4.286 4.340 0.003 0.000 0.206 103 L C 2.530 179.341 176.870 -0.097 0.000 1.074 103 L CA 2.525 57.349 54.840 -0.026 0.000 0.745 103 L CB -1.018 41.015 42.059 -0.044 0.000 0.898 103 L HN 0.299 nan 8.230 nan 0.000 0.433 104 S N -0.807 114.800 115.700 -0.156 0.000 2.365 104 S HA -0.231 4.241 4.470 0.003 0.000 0.225 104 S C 2.210 176.532 174.600 -0.464 0.000 1.039 104 S CA 1.938 59.944 58.200 -0.323 0.000 1.033 104 S CB -0.529 62.563 63.200 -0.181 0.000 0.887 104 S HN 0.827 nan 8.310 nan 0.000 0.447 105 S N 1.609 117.203 115.700 -0.177 0.000 2.368 105 S HA 0.057 4.529 4.470 0.003 0.000 0.224 105 S C 2.125 176.705 174.600 -0.034 0.000 1.029 105 S CA 1.099 59.261 58.200 -0.063 0.000 0.988 105 S CB -0.947 62.261 63.200 0.013 0.000 0.838 105 S HN 0.626 nan 8.310 nan 0.000 0.462 106 A N 2.147 124.949 122.820 -0.030 0.000 1.908 106 A HA 0.057 4.379 4.320 0.003 0.000 0.218 106 A C 2.329 179.919 177.584 0.010 0.000 1.181 106 A CA 1.580 53.621 52.037 0.007 0.000 0.627 106 A CB -0.959 18.055 19.000 0.022 0.000 0.818 106 A HN 0.530 nan 8.150 nan 0.000 0.445 107 L N -1.489 119.713 121.223 -0.036 0.000 2.017 107 L HA -0.227 4.114 4.340 0.003 0.000 0.208 107 L C 2.549 179.487 176.870 0.114 0.000 1.073 107 L CA 1.872 56.721 54.840 0.014 0.000 0.745 107 L CB -0.814 41.240 42.059 -0.009 0.000 0.894 107 L HN 0.552 nan 8.230 nan 0.000 0.432 108 H N -1.098 118.014 119.070 0.070 0.000 2.387 108 H HA -0.222 4.335 4.556 0.002 0.000 0.299 108 H C 2.159 177.509 175.328 0.036 0.000 1.099 108 H CA 1.198 57.283 56.048 0.062 0.000 1.315 108 H CB 0.128 29.926 29.762 0.060 0.000 1.380 108 H HN 0.409 nan 8.280 nan 0.000 0.513 109 E N 1.489 121.776 120.200 0.145 0.000 2.204 109 E HA -0.149 4.203 4.350 0.003 0.000 0.195 109 E C 1.492 178.126 176.600 0.056 0.000 0.990 109 E CA 0.646 57.096 56.400 0.082 0.000 0.821 109 E CB 0.170 29.905 29.700 0.059 0.000 0.750 109 E HN 0.465 nan 8.360 nan 0.000 0.477 110 R N -1.044 119.490 120.500 0.057 0.000 2.359 110 R HA 0.156 4.498 4.340 0.003 0.000 0.231 110 R C 0.856 177.164 176.300 0.014 0.000 0.913 110 R CA 0.473 56.592 56.100 0.032 0.000 1.075 110 R CB 0.777 31.096 30.300 0.032 0.000 1.087 110 R HN 0.217 nan 8.270 nan 0.000 0.515 111 G N 1.395 110.212 108.800 0.028 0.000 2.182 111 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 111 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 111 G C -0.017 174.839 174.900 -0.075 0.000 1.042 111 G CA 0.121 45.208 45.100 -0.022 0.000 0.775 111 G HN 0.173 nan 8.290 nan 0.000 0.501 112 M N -1.018 118.597 119.600 0.024 0.000 2.724 112 M HA 0.699 5.181 4.480 0.003 0.000 0.310 112 M C -0.402 176.036 176.300 0.229 0.000 1.217 112 M CA -1.090 54.216 55.300 0.010 0.000 0.894 112 M CB 1.608 34.245 32.600 0.061 0.000 1.719 112 M HN 0.017 nan 8.290 nan 0.000 0.479 113 Y N 0.997 121.322 120.300 0.041 0.000 2.487 113 Y HA 0.581 5.134 4.550 0.005 0.000 0.337 113 Y C -0.652 175.376 175.900 0.214 0.000 1.076 113 Y CA -1.601 56.550 58.100 0.085 0.000 1.115 113 Y CB 1.409 39.703 38.460 -0.277 0.000 1.235 113 Y HN 0.401 nan 8.280 nan 0.000 0.468 114 L N 4.648 126.128 121.223 0.427 0.000 2.287 114 L HA 0.540 4.882 4.340 0.003 0.000 0.287 114 L C -0.647 176.468 176.870 0.408 0.000 1.022 114 L CA -0.527 54.506 54.840 0.323 0.000 0.814 114 L CB 0.781 42.929 42.059 0.149 0.000 1.217 114 L HN 0.708 nan 8.230 nan 0.000 0.420 115 M N 5.480 125.335 119.600 0.424 0.000 2.300 115 M HA 0.649 5.131 4.480 0.003 0.000 0.348 115 M C -1.596 174.816 176.300 0.187 0.000 1.151 115 M CA -0.505 54.954 55.300 0.265 0.000 1.046 115 M CB 1.481 34.192 32.600 0.186 0.000 1.647 115 M HN 0.434 nan 8.290 nan 0.000 0.451 116 V N 3.778 123.737 119.914 0.075 0.000 2.604 116 V HA 0.342 4.464 4.120 0.003 0.000 0.305 116 V C -0.599 175.515 176.094 0.034 0.000 1.043 116 V CA -0.822 61.540 62.300 0.103 0.000 0.888 116 V CB 1.938 33.804 31.823 0.072 0.000 0.995 116 V HN 0.792 nan 8.190 nan 0.000 0.429 117 D N 2.957 123.430 120.400 0.122 0.000 2.304 117 D HA 0.488 5.130 4.640 0.003 0.000 0.250 117 D C -0.538 175.844 176.300 0.136 0.000 1.107 117 D CA 0.192 54.240 54.000 0.079 0.000 0.885 117 D CB 1.808 42.799 40.800 0.318 0.000 1.192 117 D HN 0.460 nan 8.370 nan 0.000 0.436 118 V N 0.681 120.667 119.914 0.119 0.000 2.925 118 V HA 0.689 4.811 4.120 0.003 0.000 0.311 118 V C -0.567 175.583 176.094 0.093 0.000 1.104 118 V CA -0.912 61.508 62.300 0.201 0.000 0.954 118 V CB 1.813 33.852 31.823 0.359 0.000 1.022 118 V HN 0.235 nan 8.190 nan 0.000 0.427 119 V N 2.632 122.550 119.914 0.006 0.000 2.495 119 V HA 0.790 4.912 4.120 0.003 0.000 0.298 119 V C 0.853 176.661 176.094 -0.477 0.000 1.031 119 V CA 0.503 62.711 62.300 -0.154 0.000 0.871 119 V CB 1.312 33.046 31.823 -0.148 0.000 0.988 119 V HN 1.290 nan 8.190 nan 0.000 0.432 120 A N 3.354 125.838 122.820 -0.559 0.000 2.127 120 A HA 0.106 4.428 4.320 0.003 0.000 0.204 120 A C 1.689 178.953 177.584 -0.533 0.000 1.243 120 A CA 0.792 52.197 52.037 -1.053 0.000 0.887 120 A CB -0.267 18.071 19.000 -1.104 0.000 0.933 120 A HN 0.792 nan 8.150 nan 0.000 0.479 121 N N 0.463 118.959 118.700 -0.340 0.000 2.166 121 N HA -0.100 4.642 4.740 0.003 0.000 0.186 121 N C 0.462 175.926 175.510 -0.077 0.000 1.019 121 N CA 1.653 54.607 53.050 -0.159 0.000 0.856 121 N CB -0.046 38.500 38.487 0.100 0.000 0.993 121 N HN 0.724 nan 8.380 nan 0.000 0.426 122 H N -3.117 115.924 119.070 -0.049 0.000 3.037 122 H HA 0.306 4.862 4.556 0.001 0.000 0.355 122 H C -0.715 174.621 175.328 0.015 0.000 1.263 122 H CA -0.977 55.038 56.048 -0.056 0.000 1.129 122 H CB 0.552 30.274 29.762 -0.066 0.000 1.861 122 H HN -0.177 nan 8.280 nan 0.000 0.546 123 M N 0.852 120.474 119.600 0.036 0.000 2.527 123 M HA 0.511 4.993 4.480 0.003 0.000 0.283 123 M C 0.796 177.204 176.300 0.181 0.000 1.188 123 M CA -0.467 54.830 55.300 -0.006 0.000 0.941 123 M CB 1.329 33.592 32.600 -0.561 0.000 1.498 123 M HN 0.833 nan 8.290 nan 0.000 0.510 124 G N -0.414 108.548 108.800 0.270 0.000 2.481 124 G HA2 0.636 4.598 3.960 0.003 0.000 0.315 124 G HA3 0.636 4.598 3.960 0.003 0.000 0.315 124 G C -2.406 172.682 174.900 0.313 0.000 1.231 124 G CA -0.204 45.042 45.100 0.243 0.000 0.968 124 G HN 0.568 nan 8.290 nan 0.000 0.482 125 Y N 0.657 120.954 120.300 -0.004 0.000 2.470 125 Y HA 0.387 4.939 4.550 0.004 0.000 0.341 125 Y C -1.115 174.710 175.900 -0.124 0.000 1.021 125 Y CA -1.016 57.091 58.100 0.012 0.000 1.025 125 Y CB 2.531 41.026 38.460 0.059 0.000 1.266 125 Y HN 0.537 nan 8.280 nan 0.000 0.448 126 D N 3.528 123.633 120.400 -0.492 0.000 2.402 126 D HA 0.497 5.139 4.640 0.003 0.000 0.235 126 D C 0.142 176.327 176.300 -0.192 0.000 1.226 126 D CA 1.695 55.490 54.000 -0.341 0.000 0.918 126 D CB 0.005 40.609 40.800 -0.327 0.000 1.043 126 D HN 0.985 nan 8.370 nan 0.000 0.506 127 G N 1.610 110.397 108.800 -0.023 0.000 2.353 127 G HA2 0.419 4.381 3.960 0.003 0.000 0.424 127 G HA3 0.419 4.381 3.960 0.003 0.000 0.424 127 G C -0.790 174.171 174.900 0.102 0.000 1.320 127 G CA -0.382 44.758 45.100 0.066 0.000 0.995 127 G HN 0.597 nan 8.290 nan 0.000 0.580 128 A N -0.406 122.432 122.820 0.031 0.000 2.425 128 A HA 0.628 4.950 4.320 0.003 0.000 0.242 128 A C 1.884 179.354 177.584 -0.190 0.000 1.077 128 A CA 1.318 53.339 52.037 -0.026 0.000 0.781 128 A CB 0.349 19.314 19.000 -0.059 0.000 1.020 128 A HN 2.415 nan 8.150 nan 0.000 0.494 129 G N 0.325 108.865 108.800 -0.433 0.000 2.442 129 G HA2 -0.157 3.804 3.960 0.003 0.000 0.219 129 G HA3 -0.157 3.804 3.960 0.003 0.000 0.219 129 G C 1.595 175.758 174.900 -1.228 0.000 1.141 129 G CA 1.295 45.694 45.100 -1.168 0.000 0.763 129 G HN 0.689 nan 8.290 nan 0.000 0.554 130 S N 0.506 115.599 115.700 -1.012 0.000 2.442 130 S HA -0.102 4.370 4.470 0.003 0.000 0.236 130 S C 2.517 176.925 174.600 -0.320 0.000 1.007 130 S CA 1.447 59.333 58.200 -0.525 0.000 0.965 130 S CB -0.159 62.859 63.200 -0.304 0.000 0.773 130 S HN 0.637 nan 8.310 nan 0.000 0.504 131 S N 0.411 115.931 115.700 -0.300 0.000 2.575 131 S HA 0.162 4.634 4.470 0.003 0.000 0.215 131 S C 0.479 174.872 174.600 -0.344 0.000 0.966 131 S CA -0.378 57.700 58.200 -0.203 0.000 0.911 131 S CB -0.256 62.897 63.200 -0.079 0.000 0.780 131 S HN 0.101 nan 8.310 nan 0.000 0.514 132 V N 3.439 122.991 119.914 -0.604 0.000 2.540 132 V HA 0.127 4.249 4.120 0.003 0.000 0.297 132 V C 0.271 175.855 176.094 -0.852 0.000 1.024 132 V CA 0.065 61.662 62.300 -1.172 0.000 1.105 132 V CB 0.413 31.501 31.823 -1.226 0.000 0.938 132 V HN 0.419 nan 8.190 nan 0.000 0.482 133 D N 4.207 124.143 120.400 -0.773 0.000 2.456 133 D HA 0.186 4.828 4.640 0.003 0.000 0.219 133 D C 0.501 176.518 176.300 -0.472 0.000 1.126 133 D CA -0.302 53.481 54.000 -0.363 0.000 0.890 133 D CB 0.528 41.252 40.800 -0.127 0.000 1.025 133 D HN 0.506 nan 8.370 nan 0.000 0.511 134 Y N 1.374 121.536 120.300 -0.231 0.000 2.574 134 Y HA -0.162 4.391 4.550 0.005 0.000 0.294 134 Y C 2.589 178.446 175.900 -0.072 0.000 1.142 134 Y CA 0.941 58.968 58.100 -0.122 0.000 1.314 134 Y CB -0.128 38.405 38.460 0.122 0.000 0.991 134 Y HN 0.415 nan 8.280 nan 0.000 0.555 135 S N -0.493 115.230 115.700 0.038 0.000 2.507 135 S HA -0.128 4.344 4.470 0.003 0.000 0.235 135 S C 1.895 176.473 174.600 -0.037 0.000 0.988 135 S CA 0.902 59.130 58.200 0.048 0.000 0.944 135 S CB -1.144 62.083 63.200 0.045 0.000 0.762 135 S HN 0.372 nan 8.310 nan 0.000 0.526 136 V N -2.479 117.293 119.914 -0.237 0.000 3.217 136 V HA 0.349 4.471 4.120 0.003 0.000 0.264 136 V C 0.295 176.325 176.094 -0.106 0.000 1.135 136 V CA -0.154 62.018 62.300 -0.213 0.000 1.142 136 V CB -1.390 30.280 31.823 -0.254 0.000 0.754 136 V HN 0.293 nan 8.190 nan 0.000 0.484 137 F N 2.200 122.256 119.950 0.176 0.000 2.420 137 F HA 0.643 5.177 4.527 0.011 0.000 0.352 137 F C 0.524 176.392 175.800 0.113 0.000 1.108 137 F CA -1.202 56.916 58.000 0.196 0.000 1.162 137 F CB 0.718 39.926 39.000 0.346 0.000 1.118 137 F HN 0.035 nan 8.300 nan 0.000 0.510 138 K N 5.192 125.733 120.400 0.234 0.000 2.323 138 K HA 0.328 4.650 4.320 0.003 0.000 0.259 138 K C -2.129 174.386 176.600 -0.142 0.000 0.947 138 K CA -1.566 54.755 56.287 0.057 0.000 0.819 138 K CB 2.128 34.688 32.500 0.099 0.000 1.109 138 K HN 0.225 nan 8.250 nan 0.000 0.429 139 P HA 0.037 nan 4.420 nan 0.000 0.261 139 P C -0.438 176.524 177.300 -0.563 0.000 1.268 139 P CA 0.128 62.972 63.100 -0.426 0.000 0.833 139 P CB 0.229 31.633 31.700 -0.494 0.000 1.231 140 F N 1.920 121.667 119.950 -0.337 0.000 2.666 140 F HA 0.110 4.652 4.527 0.024 0.000 0.362 140 F C 1.341 177.237 175.800 0.161 0.000 1.190 140 F CA -0.115 57.519 58.000 -0.609 0.000 1.328 140 F CB -0.922 37.712 39.000 -0.609 0.000 1.682 140 F HN -0.026 nan 8.300 nan 0.000 0.623 141 S N -1.624 114.274 115.700 0.330 0.000 2.602 141 S HA 0.312 4.784 4.470 0.003 0.000 0.246 141 S C 0.382 175.263 174.600 0.468 0.000 1.009 141 S CA -0.310 58.134 58.200 0.407 0.000 1.052 141 S CB -0.010 63.323 63.200 0.221 0.000 0.778 141 S HN 0.287 nan 8.310 nan 0.000 0.455 142 S N 0.144 116.247 115.700 0.673 0.000 2.556 142 S HA 0.362 4.834 4.470 0.003 0.000 0.271 142 S C 0.366 175.179 174.600 0.355 0.000 1.135 142 S CA -0.609 57.849 58.200 0.430 0.000 0.858 142 S CB 1.791 65.141 63.200 0.251 0.000 1.114 142 S HN 0.294 nan 8.310 nan 0.000 0.468 143 Q N 1.125 120.852 119.800 -0.122 0.000 2.226 143 Q HA -0.130 4.212 4.340 0.003 0.000 0.204 143 Q C 0.414 176.334 176.000 -0.132 0.000 0.975 143 Q CA 2.102 57.537 55.803 -0.614 0.000 0.866 143 Q CB -0.177 28.123 28.738 -0.730 0.000 0.915 143 Q HN 0.781 nan 8.270 nan 0.000 0.440 144 D N -0.473 119.861 120.400 -0.110 0.000 2.311 144 D HA -0.175 4.467 4.640 0.003 0.000 0.212 144 D C 0.670 176.827 176.300 -0.239 0.000 0.972 144 D CA 1.025 54.909 54.000 -0.193 0.000 0.887 144 D CB -0.115 40.498 40.800 -0.312 0.000 0.915 144 D HN 0.454 nan 8.370 nan 0.000 0.497 145 Y N -1.177 119.105 120.300 -0.030 0.000 2.511 145 Y HA 0.153 4.690 4.550 -0.023 0.000 0.279 145 Y C 0.382 175.935 175.900 -0.580 0.000 1.157 145 Y CA 0.026 57.941 58.100 -0.308 0.000 1.300 145 Y CB 0.016 38.237 38.460 -0.398 0.000 1.052 145 Y HN -0.190 nan 8.280 nan 0.000 0.529 146 F N -1.727 118.182 119.950 -0.068 0.000 2.523 146 F HA 0.386 4.936 4.527 0.037 0.000 0.329 146 F C 0.341 176.139 175.800 -0.003 0.000 1.061 146 F CA -1.652 56.305 58.000 -0.071 0.000 0.967 146 F CB 0.646 39.694 39.000 0.080 0.000 1.218 146 F HN -0.168 nan 8.300 nan 0.000 0.480 147 H N 0.750 120.002 119.070 0.303 0.000 2.771 147 H HA 0.172 4.743 4.556 0.026 0.000 0.364 147 H C -2.145 173.448 175.328 0.441 0.000 1.133 147 H CA -1.170 55.052 56.048 0.291 0.000 1.423 147 H CB 0.170 30.097 29.762 0.275 0.000 1.425 147 H HN 0.213 nan 8.280 nan 0.000 0.606 148 P HA -0.144 nan 4.420 nan 0.000 0.265 148 P C -0.600 176.766 177.300 0.109 0.000 1.187 148 P CA 0.217 63.446 63.100 0.215 0.000 0.766 148 P CB 0.278 32.023 31.700 0.077 0.000 0.820 149 F N 5.313 125.092 119.950 -0.285 0.000 2.541 149 F HA 0.298 4.824 4.527 -0.001 0.000 0.378 149 F C 0.069 175.400 175.800 -0.781 0.000 1.068 149 F CA -0.261 57.146 58.000 -0.989 0.000 1.199 149 F CB -0.481 37.919 39.000 -1.000 0.000 1.091 149 F HN 0.463 nan 8.300 nan 0.000 0.555 150 C N 4.287 122.605 119.300 -1.637 0.000 3.284 150 C HA 0.627 5.088 4.460 0.003 0.000 0.338 150 C C -1.128 173.241 174.990 -1.036 0.000 1.237 150 C CA -1.582 56.642 59.018 -1.324 0.000 1.276 150 C CB 0.342 27.725 27.740 -0.595 0.000 1.601 150 C HN 0.691 nan 8.230 nan 0.000 0.494 151 F N 1.079 120.729 119.950 -0.500 0.000 2.399 151 F HA 0.663 5.192 4.527 0.004 0.000 0.328 151 F C 0.776 176.503 175.800 -0.122 0.000 1.084 151 F CA -1.237 56.658 58.000 -0.176 0.000 1.053 151 F CB 0.805 39.753 39.000 -0.086 0.000 1.209 151 F HN 0.470 nan 8.300 nan 0.000 0.502 152 I N 3.076 123.742 120.570 0.160 0.000 2.517 152 I HA 0.016 4.188 4.170 0.003 0.000 0.285 152 I C 0.799 176.892 176.117 -0.041 0.000 1.106 152 I CA 0.265 61.541 61.300 -0.041 0.000 1.402 152 I CB 0.605 38.500 38.000 -0.174 0.000 1.399 152 I HN 0.604 nan 8.210 nan 0.000 0.535 153 Q N 3.738 123.495 119.800 -0.072 0.000 2.581 153 Q HA 0.111 4.453 4.340 0.003 0.000 0.222 153 Q C 0.413 176.406 176.000 -0.012 0.000 0.904 153 Q CA 0.458 56.257 55.803 -0.007 0.000 0.923 153 Q CB -0.046 28.690 28.738 -0.002 0.000 1.117 153 Q HN 0.556 nan 8.270 nan 0.000 0.618 154 N N 0.524 119.180 118.700 -0.073 0.000 2.462 154 N HA 0.074 4.816 4.740 0.003 0.000 0.242 154 N C -0.487 174.975 175.510 -0.080 0.000 1.010 154 N CA -0.023 53.008 53.050 -0.031 0.000 0.939 154 N CB 0.232 38.704 38.487 -0.025 0.000 1.127 154 N HN 0.018 nan 8.380 nan 0.000 0.509 155 Y N 1.016 121.320 120.300 0.007 0.000 2.578 155 Y HA 0.100 4.653 4.550 0.005 0.000 0.297 155 Y C 1.243 177.139 175.900 -0.006 0.000 1.176 155 Y CA 0.415 58.515 58.100 -0.001 0.000 1.315 155 Y CB 0.516 38.958 38.460 -0.030 0.000 1.031 155 Y HN 0.538 nan 8.280 nan 0.000 0.524 156 E N -0.292 119.967 120.200 0.098 0.000 2.489 156 E HA -0.051 4.301 4.350 0.003 0.000 0.193 156 E C -0.158 176.475 176.600 0.054 0.000 1.057 156 E CA 0.358 56.800 56.400 0.071 0.000 0.866 156 E CB 0.068 29.797 29.700 0.049 0.000 0.916 156 E HN 0.302 nan 8.360 nan 0.000 0.500 157 D N 0.975 121.390 120.400 0.025 0.000 2.472 157 D HA 0.033 4.675 4.640 0.003 0.000 0.234 157 D C 0.920 177.226 176.300 0.010 0.000 1.088 157 D CA -0.370 53.635 54.000 0.009 0.000 0.882 157 D CB 1.220 42.009 40.800 -0.020 0.000 1.037 157 D HN -0.268 nan 8.370 nan 0.000 0.520 158 Q N 2.044 121.875 119.800 0.052 0.000 2.170 158 Q HA -0.108 4.234 4.340 0.003 0.000 0.203 158 Q C 1.282 177.302 176.000 0.033 0.000 0.976 158 Q CA 1.817 57.666 55.803 0.076 0.000 0.858 158 Q CB -0.096 28.708 28.738 0.110 0.000 0.907 158 Q HN 0.462 nan 8.270 nan 0.000 0.433 159 T N 0.259 114.817 114.554 0.008 0.000 2.746 159 T HA -0.210 4.142 4.350 0.003 0.000 0.267 159 T C 1.534 176.204 174.700 -0.049 0.000 1.039 159 T CA 1.510 63.600 62.100 -0.017 0.000 1.142 159 T CB -0.212 68.642 68.868 -0.023 0.000 0.866 159 T HN 0.480 nan 8.240 nan 0.000 0.444 160 Q N 0.460 120.224 119.800 -0.059 0.000 2.119 160 Q HA -0.081 4.260 4.340 0.003 0.000 0.201 160 Q C 2.337 178.283 176.000 -0.089 0.000 0.972 160 Q CA 0.980 56.730 55.803 -0.088 0.000 0.847 160 Q CB -0.161 28.519 28.738 -0.097 0.000 0.903 160 Q HN 0.343 nan 8.270 nan 0.000 0.433 161 V N 1.355 121.215 119.914 -0.090 0.000 2.380 161 V HA -0.278 3.843 4.120 0.003 0.000 0.251 161 V C 1.732 177.889 176.094 0.105 0.000 1.063 161 V CA 2.291 64.563 62.300 -0.047 0.000 1.055 161 V CB -0.431 31.373 31.823 -0.033 0.000 0.657 161 V HN 0.416 nan 8.190 nan 0.000 0.455 162 E N -0.680 119.551 120.200 0.052 0.000 2.190 162 E HA -0.102 4.250 4.350 0.003 0.000 0.191 162 E C 1.589 178.173 176.600 -0.025 0.000 0.978 162 E CA 0.970 57.413 56.400 0.071 0.000 0.839 162 E CB -0.018 29.716 29.700 0.056 0.000 0.787 162 E HN 0.557 nan 8.360 nan 0.000 0.473 163 D N -0.484 119.806 120.400 -0.184 0.000 2.366 163 D HA 0.054 4.696 4.640 0.003 0.000 0.205 163 D C 0.348 176.479 176.300 -0.282 0.000 1.022 163 D CA 0.217 53.858 54.000 -0.598 0.000 0.868 163 D CB 0.174 40.665 40.800 -0.515 0.000 0.953 163 D HN 0.060 nan 8.370 nan 0.000 0.514 164 C N 0.435 119.717 119.300 -0.030 0.000 2.352 164 C HA 0.418 4.879 4.460 0.003 0.000 0.387 164 C C -0.105 175.104 174.990 0.365 0.000 1.294 164 C CA -0.869 58.225 59.018 0.127 0.000 2.137 164 C CB 0.469 28.207 27.740 -0.003 0.000 2.146 164 C HN 0.212 nan 8.230 nan 0.000 0.559 165 W N 1.078 122.403 121.300 0.041 0.000 2.449 165 W HA 0.665 5.327 4.660 0.003 0.000 0.331 165 W C 0.004 176.654 176.519 0.219 0.000 1.119 165 W CA -0.778 56.663 57.345 0.159 0.000 1.240 165 W CB -0.126 29.469 29.460 0.225 0.000 1.251 165 W HN 0.399 nan 8.180 nan 0.000 0.576 166 L N 2.113 123.503 121.223 0.280 0.000 2.468 166 L HA 0.688 5.030 4.340 0.003 0.000 0.254 166 L C 1.299 178.304 176.870 0.226 0.000 1.171 166 L CA 0.513 55.422 54.840 0.116 0.000 0.809 166 L CB 0.015 41.952 42.059 -0.202 0.000 1.155 166 L HN 0.720 nan 8.230 nan 0.000 0.473 167 G N 0.904 109.750 108.800 0.077 0.000 2.632 167 G HA2 -0.150 3.812 3.960 0.003 0.000 0.224 167 G HA3 -0.150 3.812 3.960 0.003 0.000 0.224 167 G C -1.242 173.541 174.900 -0.195 0.000 1.341 167 G CA 0.040 45.168 45.100 0.047 0.000 0.880 167 G HN 0.941 nan 8.290 nan 0.000 0.566 168 D N -2.456 117.836 120.400 -0.181 0.000 2.958 168 D HA 0.446 5.088 4.640 0.003 0.000 0.306 168 D C 0.608 176.882 176.300 -0.044 0.000 1.226 168 D CA -0.438 53.224 54.000 -0.563 0.000 1.032 168 D CB -0.142 40.493 40.800 -0.274 0.000 1.400 168 D HN 0.257 nan 8.370 nan 0.000 0.587 169 N N -1.288 117.439 118.700 0.044 0.000 2.383 169 N HA 0.090 4.832 4.740 0.003 0.000 0.192 169 N C 0.483 176.011 175.510 0.031 0.000 1.141 169 N CA 0.350 53.510 53.050 0.182 0.000 0.851 169 N CB 0.331 38.936 38.487 0.197 0.000 0.976 169 N HN 0.396 nan 8.380 nan 0.000 0.465 170 T N -0.539 113.978 114.554 -0.061 0.000 2.904 170 T HA 0.154 4.505 4.350 0.003 0.000 0.243 170 T C 0.700 175.229 174.700 -0.284 0.000 1.024 170 T CA 0.510 62.464 62.100 -0.243 0.000 1.158 170 T CB 0.681 69.261 68.868 -0.481 0.000 0.867 170 T HN -0.182 nan 8.240 nan 0.000 0.429 171 V N 3.148 122.928 119.914 -0.224 0.000 2.409 171 V HA 0.479 4.601 4.120 0.003 0.000 0.290 171 V C -0.344 175.720 176.094 -0.051 0.000 1.017 171 V CA -0.983 61.170 62.300 -0.246 0.000 0.841 171 V CB 1.408 32.942 31.823 -0.482 0.000 1.003 171 V HN 0.498 nan 8.190 nan 0.000 0.426 172 S N 5.827 121.573 115.700 0.077 0.000 2.617 172 S HA 0.797 5.268 4.470 0.003 0.000 0.283 172 S C -0.555 174.159 174.600 0.189 0.000 1.189 172 S CA -0.771 57.619 58.200 0.317 0.000 1.036 172 S CB 1.583 65.073 63.200 0.483 0.000 1.014 172 S HN 0.509 nan 8.310 nan 0.000 0.522 173 L N 1.574 122.927 121.223 0.217 0.000 2.445 173 L HA 0.400 4.742 4.340 0.003 0.000 0.252 173 L C -2.755 173.901 176.870 -0.357 0.000 1.105 173 L CA -2.107 52.712 54.840 -0.035 0.000 0.943 173 L CB 0.939 42.870 42.059 -0.213 0.000 1.277 173 L HN 0.389 nan 8.230 nan 0.000 0.465 174 P HA -0.049 nan 4.420 nan 0.000 0.261 174 P C -0.610 176.200 177.300 -0.815 0.000 1.183 174 P CA 0.232 62.325 63.100 -1.678 0.000 0.761 174 P CB 0.532 31.522 31.700 -1.183 0.000 0.785 175 D N 3.221 122.970 120.400 -1.086 0.000 2.347 175 D HA 0.199 4.841 4.640 0.003 0.000 0.235 175 D C -0.134 176.150 176.300 -0.027 0.000 1.149 175 D CA -0.293 53.523 54.000 -0.307 0.000 0.850 175 D CB 0.065 40.782 40.800 -0.138 0.000 1.061 175 D HN 0.191 nan 8.370 nan 0.000 0.487 176 L N 3.038 124.120 121.223 -0.235 0.000 2.525 176 L HA 0.049 4.391 4.340 0.003 0.000 0.278 176 L C 0.793 177.306 176.870 -0.594 0.000 1.218 176 L CA 0.242 54.711 54.840 -0.619 0.000 0.878 176 L CB 0.404 42.052 42.059 -0.685 0.000 1.127 176 L HN 0.460 nan 8.230 nan 0.000 0.492 177 D N 1.802 121.772 120.400 -0.716 0.000 2.470 177 D HA -0.001 4.640 4.640 0.003 0.000 0.226 177 D C 1.185 177.201 176.300 -0.474 0.000 1.196 177 D CA -0.137 53.342 54.000 -0.869 0.000 0.979 177 D CB 0.634 41.079 40.800 -0.592 0.000 1.059 177 D HN 0.611 nan 8.370 nan 0.000 0.515 178 T N -0.901 113.413 114.554 -0.400 0.000 3.163 178 T HA -0.123 4.229 4.350 0.003 0.000 0.260 178 T C 1.594 176.250 174.700 -0.074 0.000 1.156 178 T CA 0.935 62.860 62.100 -0.292 0.000 1.072 178 T CB -0.335 68.130 68.868 -0.671 0.000 0.937 178 T HN 0.321 nan 8.240 nan 0.000 0.528 179 T N -1.400 113.110 114.554 -0.073 0.000 3.081 179 T HA 0.207 4.559 4.350 0.003 0.000 0.255 179 T C 0.613 175.307 174.700 -0.011 0.000 1.113 179 T CA -0.322 61.780 62.100 0.004 0.000 1.082 179 T CB -0.251 68.641 68.868 0.040 0.000 0.939 179 T HN 0.383 nan 8.240 nan 0.000 0.506 180 K N 1.899 122.266 120.400 -0.055 0.000 2.249 180 K HA 0.224 4.546 4.320 0.003 0.000 0.280 180 K C 0.201 176.789 176.600 -0.021 0.000 1.033 180 K CA -0.563 55.697 56.287 -0.044 0.000 0.946 180 K CB 1.042 33.496 32.500 -0.078 0.000 1.005 180 K HN -0.052 nan 8.250 nan 0.000 0.469 181 D N 1.423 121.814 120.400 -0.014 0.000 2.149 181 D HA -0.162 4.480 4.640 0.003 0.000 0.198 181 D C 1.779 178.073 176.300 -0.010 0.000 0.990 181 D CA 1.386 55.377 54.000 -0.014 0.000 0.839 181 D CB -0.023 40.775 40.800 -0.003 0.000 0.948 181 D HN 0.453 nan 8.370 nan 0.000 0.460 182 V N -1.222 118.703 119.914 0.018 0.000 2.427 182 V HA -0.148 3.974 4.120 0.003 0.000 0.248 182 V C 2.421 178.584 176.094 0.115 0.000 1.051 182 V CA 0.982 63.328 62.300 0.077 0.000 1.048 182 V CB -0.929 30.970 31.823 0.127 0.000 0.666 182 V HN -0.003 nan 8.190 nan 0.000 0.456 183 V N 0.304 120.267 119.914 0.083 0.000 2.379 183 V HA -0.182 3.940 4.120 0.003 0.000 0.245 183 V C 2.774 178.907 176.094 0.064 0.000 1.044 183 V CA 2.369 64.693 62.300 0.039 0.000 1.036 183 V CB -0.788 30.954 31.823 -0.135 0.000 0.664 183 V HN 0.510 nan 8.190 nan 0.000 0.453 184 K N 0.315 120.705 120.400 -0.017 0.000 2.009 184 K HA -0.191 4.130 4.320 0.003 0.000 0.210 184 K C 2.090 178.334 176.600 -0.594 0.000 1.049 184 K CA 1.797 57.865 56.287 -0.365 0.000 0.929 184 K CB -0.355 31.881 32.500 -0.440 0.000 0.714 184 K HN 0.410 nan 8.250 nan 0.000 0.440 185 N N 1.101 119.649 118.700 -0.254 0.000 2.104 185 N HA -0.204 4.538 4.740 0.003 0.000 0.190 185 N C 1.793 177.327 175.510 0.040 0.000 1.024 185 N CA 1.348 54.343 53.050 -0.092 0.000 0.853 185 N CB -0.251 38.235 38.487 -0.002 0.000 1.008 185 N HN 0.255 nan 8.380 nan 0.000 0.424 186 E N 0.074 120.311 120.200 0.061 0.000 2.047 186 E HA -0.100 4.252 4.350 0.003 0.000 0.191 186 E C 1.928 178.682 176.600 0.256 0.000 0.987 186 E CA 1.178 57.630 56.400 0.085 0.000 0.799 186 E CB -0.410 29.245 29.700 -0.075 0.000 0.752 186 E HN 0.448 nan 8.360 nan 0.000 0.449 187 W N -0.620 120.860 121.300 0.301 0.000 2.358 187 W HA -0.230 4.401 4.660 -0.050 0.000 0.303 187 W C 1.891 178.717 176.519 0.513 0.000 1.208 187 W CA 0.678 58.308 57.345 0.475 0.000 1.274 187 W CB -0.193 29.640 29.460 0.621 0.000 1.138 187 W HN 0.188 nan 8.180 nan 0.000 0.515 188 Y N 0.485 121.034 120.300 0.415 0.000 2.145 188 Y HA -0.236 4.339 4.550 0.043 0.000 0.286 188 Y C 2.149 178.135 175.900 0.144 0.000 1.145 188 Y CA 0.812 59.002 58.100 0.150 0.000 1.148 188 Y CB -1.620 36.880 38.460 0.066 0.000 0.981 188 Y HN -0.048 nan 8.280 nan 0.000 0.507 189 D N -1.076 119.542 120.400 0.363 0.000 2.104 189 D HA -0.232 4.410 4.640 0.003 0.000 0.194 189 D C 2.031 178.517 176.300 0.311 0.000 0.994 189 D CA 1.387 55.548 54.000 0.269 0.000 0.830 189 D CB -0.897 40.047 40.800 0.241 0.000 0.959 189 D HN 0.478 nan 8.370 nan 0.000 0.452 190 W N 1.294 122.742 121.300 0.246 0.000 2.355 190 W HA -0.188 4.474 4.660 0.005 0.000 0.309 190 W C 2.268 178.896 176.519 0.182 0.000 1.206 190 W CA 1.434 58.921 57.345 0.236 0.000 1.284 190 W CB -0.552 29.062 29.460 0.256 0.000 1.145 190 W HN -0.140 nan 8.180 nan 0.000 0.502 191 V N 1.246 121.303 119.914 0.239 0.000 2.427 191 V HA -0.090 4.032 4.120 0.003 0.000 0.248 191 V C 2.236 178.169 176.094 -0.269 0.000 1.051 191 V CA 2.474 64.637 62.300 -0.229 0.000 1.048 191 V CB -1.258 30.377 31.823 -0.314 0.000 0.666 191 V HN 0.322 nan 8.190 nan 0.000 0.456 192 G N -0.604 108.114 108.800 -0.137 0.000 2.440 192 G HA2 -0.263 3.699 3.960 0.003 0.000 0.218 192 G HA3 -0.263 3.699 3.960 0.003 0.000 0.218 192 G C 1.760 176.581 174.900 -0.130 0.000 1.154 192 G CA 1.289 46.320 45.100 -0.115 0.000 0.767 192 G HN 0.581 nan 8.290 nan 0.000 0.552 193 S N 0.358 115.982 115.700 -0.127 0.000 2.383 193 S HA -0.053 4.418 4.470 0.003 0.000 0.227 193 S C 2.151 176.621 174.600 -0.217 0.000 1.026 193 S CA 0.953 59.077 58.200 -0.127 0.000 0.981 193 S CB -0.291 62.892 63.200 -0.029 0.000 0.818 193 S HN 0.254 nan 8.310 nan 0.000 0.472 194 L N 2.093 123.089 121.223 -0.377 0.000 1.989 194 L HA -0.105 4.236 4.340 0.003 0.000 0.211 194 L C 2.282 179.069 176.870 -0.138 0.000 1.071 194 L CA 1.614 56.262 54.840 -0.321 0.000 0.749 194 L CB -0.653 40.969 42.059 -0.727 0.000 0.890 194 L HN 0.121 nan 8.230 nan 0.000 0.431 195 V N -0.285 119.526 119.914 -0.171 0.000 2.287 195 V HA -0.313 3.809 4.120 0.003 0.000 0.248 195 V C 2.724 178.776 176.094 -0.071 0.000 1.053 195 V CA 1.969 64.219 62.300 -0.084 0.000 1.027 195 V CB -0.969 30.799 31.823 -0.091 0.000 0.646 195 V HN 0.773 nan 8.190 nan 0.000 0.447 196 S N 0.593 116.229 115.700 -0.106 0.000 2.368 196 S HA -0.219 4.253 4.470 0.003 0.000 0.224 196 S C 1.795 176.298 174.600 -0.163 0.000 1.029 196 S CA 1.632 59.770 58.200 -0.104 0.000 0.988 196 S CB -0.716 62.428 63.200 -0.093 0.000 0.838 196 S HN 0.571 nan 8.310 nan 0.000 0.462 197 N N 1.291 119.824 118.700 -0.278 0.000 2.166 197 N HA -0.034 4.707 4.740 0.003 0.000 0.186 197 N C 0.676 175.824 175.510 -0.603 0.000 1.019 197 N CA 1.379 54.116 53.050 -0.522 0.000 0.856 197 N CB -0.488 37.498 38.487 -0.835 0.000 0.993 197 N HN 0.640 nan 8.380 nan 0.000 0.426 198 Y N -0.216 120.040 120.300 -0.072 0.000 2.584 198 Y HA 0.326 4.877 4.550 0.001 0.000 0.254 198 Y C 0.467 176.343 175.900 -0.040 0.000 1.177 198 Y CA -0.536 57.515 58.100 -0.081 0.000 1.216 198 Y CB -0.128 38.252 38.460 -0.134 0.000 1.172 198 Y HN -0.213 nan 8.280 nan 0.000 0.529 199 S N 0.928 116.666 115.700 0.063 0.000 3.631 199 S HA -0.218 4.254 4.470 0.003 0.000 0.366 199 S C 0.094 174.808 174.600 0.190 0.000 0.993 199 S CA 0.237 58.513 58.200 0.126 0.000 1.167 199 S CB -2.021 61.299 63.200 0.199 0.000 0.909 199 S HN 0.394 nan 8.310 nan 0.000 0.478 200 I N 1.499 122.140 120.570 0.119 0.000 2.441 200 I HA 0.121 4.293 4.170 0.003 0.000 0.287 200 I C 1.352 177.540 176.117 0.119 0.000 1.049 200 I CA -0.192 61.182 61.300 0.124 0.000 1.381 200 I CB 0.679 38.725 38.000 0.076 0.000 1.409 200 I HN 0.178 nan 8.210 nan 0.000 0.523 201 D N 4.550 125.057 120.400 0.178 0.000 2.305 201 D HA 0.130 4.772 4.640 0.003 0.000 0.206 201 D C 0.710 177.239 176.300 0.382 0.000 0.974 201 D CA 0.518 54.588 54.000 0.117 0.000 0.871 201 D CB 0.713 41.408 40.800 -0.175 0.000 0.947 201 D HN 0.720 nan 8.370 nan 0.000 0.516 202 G N -0.036 108.958 108.800 0.322 0.000 2.632 202 G HA2 0.542 4.504 3.960 0.003 0.000 0.292 202 G HA3 0.542 4.504 3.960 0.003 0.000 0.292 202 G C -1.779 173.043 174.900 -0.131 0.000 1.465 202 G CA -0.695 44.417 45.100 0.019 0.000 0.824 202 G HN -0.005 nan 8.290 nan 0.000 0.509 203 L N 0.745 121.791 121.223 -0.296 0.000 2.381 203 L HA 0.668 5.010 4.340 0.003 0.000 0.268 203 L C 0.042 176.632 176.870 -0.466 0.000 0.997 203 L CA -1.128 53.550 54.840 -0.271 0.000 0.818 203 L CB 2.391 44.368 42.059 -0.136 0.000 1.310 203 L HN 0.425 nan 8.230 nan 0.000 0.416 204 R N 3.457 123.642 120.500 -0.525 0.000 2.255 204 R HA 0.566 4.907 4.340 0.003 0.000 0.326 204 R C -1.255 174.768 176.300 -0.462 0.000 0.986 204 R CA -0.458 55.197 56.100 -0.741 0.000 0.847 204 R CB 0.929 30.363 30.300 -1.444 0.000 1.111 204 R HN 0.612 nan 8.270 nan 0.000 0.452 205 I N 3.423 123.729 120.570 -0.440 0.000 2.336 205 I HA 0.133 4.305 4.170 0.003 0.000 0.292 205 I C 0.308 176.248 176.117 -0.296 0.000 0.991 205 I CA -0.777 60.328 61.300 -0.326 0.000 1.227 205 I CB 1.608 39.330 38.000 -0.462 0.000 1.366 205 I HN 0.527 nan 8.210 nan 0.000 0.466 206 D N 4.068 124.392 120.400 -0.126 0.000 2.362 206 D HA 0.128 4.770 4.640 0.003 0.000 0.242 206 D C 0.581 176.848 176.300 -0.056 0.000 1.132 206 D CA 0.562 54.535 54.000 -0.044 0.000 0.907 206 D CB 0.726 41.602 40.800 0.126 0.000 1.195 206 D HN 0.796 nan 8.370 nan 0.000 0.429 207 T N -0.740 113.808 114.554 -0.010 0.000 3.946 207 T HA -0.200 4.152 4.350 0.003 0.000 0.356 207 T C 1.126 175.915 174.700 0.148 0.000 0.758 207 T CA 0.605 62.794 62.100 0.149 0.000 1.911 207 T CB -2.353 66.663 68.868 0.246 0.000 1.835 207 T HN 0.199 nan 8.240 nan 0.000 0.807 208 V N 1.252 121.112 119.914 -0.090 0.000 2.453 208 V HA -0.158 3.963 4.120 0.003 0.000 0.247 208 V C 2.690 178.791 176.094 0.012 0.000 1.048 208 V CA 2.147 64.333 62.300 -0.191 0.000 1.049 208 V CB -0.455 30.959 31.823 -0.682 0.000 0.672 208 V HN 0.961 nan 8.190 nan 0.000 0.457 209 K N -0.817 119.473 120.400 -0.183 0.000 2.515 209 K HA -0.144 4.178 4.320 0.003 0.000 0.196 209 K C 1.455 178.047 176.600 -0.015 0.000 1.038 209 K CA 1.300 57.508 56.287 -0.131 0.000 0.967 209 K CB -0.283 32.138 32.500 -0.132 0.000 0.780 209 K HN 0.512 nan 8.250 nan 0.000 0.483 210 H N 0.470 119.651 119.070 0.186 0.000 2.539 210 H HA 0.197 4.751 4.556 -0.003 0.000 0.269 210 H C -0.333 175.076 175.328 0.134 0.000 0.980 210 H CA 0.063 56.208 56.048 0.162 0.000 1.152 210 H CB 0.635 30.484 29.762 0.146 0.000 1.407 210 H HN -0.044 nan 8.280 nan 0.000 0.564 211 V N 3.279 123.355 119.914 0.271 0.000 2.588 211 V HA 0.058 4.180 4.120 0.003 0.000 0.304 211 V C 0.291 176.473 176.094 0.148 0.000 1.042 211 V CA -1.116 61.218 62.300 0.055 0.000 0.877 211 V CB 2.462 34.131 31.823 -0.257 0.000 0.996 211 V HN 0.272 nan 8.190 nan 0.000 0.425 212 Q N 4.716 124.537 119.800 0.036 0.000 2.304 212 Q HA 0.049 4.390 4.340 0.003 0.000 0.301 212 Q C 0.629 176.697 176.000 0.114 0.000 1.063 212 Q CA 0.489 56.343 55.803 0.085 0.000 0.947 212 Q CB 0.712 29.482 28.738 0.052 0.000 1.201 212 Q HN 0.713 nan 8.270 nan 0.000 0.389 213 K N 2.049 122.554 120.400 0.175 0.000 2.152 213 K HA -0.208 4.114 4.320 0.003 0.000 0.206 213 K C 1.203 177.927 176.600 0.207 0.000 1.048 213 K CA 1.884 58.330 56.287 0.264 0.000 0.933 213 K CB -0.013 32.513 32.500 0.043 0.000 0.721 213 K HN 0.820 nan 8.250 nan 0.000 0.447 214 D N -0.228 120.240 120.400 0.113 0.000 2.350 214 D HA -0.192 4.449 4.640 0.003 0.000 0.216 214 D C 1.539 177.909 176.300 0.117 0.000 0.968 214 D CA 0.558 54.620 54.000 0.102 0.000 0.894 214 D CB -0.349 40.495 40.800 0.074 0.000 0.909 214 D HN 0.236 nan 8.370 nan 0.000 0.520 215 F N -0.316 119.556 119.950 -0.130 0.000 2.206 215 F HA 0.052 4.514 4.527 -0.107 0.000 0.298 215 F C 1.470 177.210 175.800 -0.101 0.000 1.090 215 F CA 0.794 58.667 58.000 -0.210 0.000 1.323 215 F CB -0.137 38.487 39.000 -0.627 0.000 1.028 215 F HN -0.088 nan 8.300 nan 0.000 0.492 216 W N 0.876 122.314 121.300 0.230 0.000 2.388 216 W HA -0.045 4.670 4.660 0.090 0.000 0.294 216 W C -0.568 175.943 176.519 -0.013 0.000 1.212 216 W CA 0.554 57.966 57.345 0.112 0.000 1.271 216 W CB -1.977 27.567 29.460 0.139 0.000 1.126 216 W HN 0.035 nan 8.180 nan 0.000 0.535 217 P HA -0.184 nan 4.420 nan 0.000 0.215 217 P C 1.828 179.064 177.300 -0.106 0.000 1.157 217 P CA 2.683 65.812 63.100 0.048 0.000 0.874 217 P CB -0.474 31.249 31.700 0.038 0.000 0.790 218 G N -1.741 106.907 108.800 -0.252 0.000 2.442 218 G HA2 -0.303 3.659 3.960 0.003 0.000 0.219 218 G HA3 -0.303 3.659 3.960 0.003 0.000 0.219 218 G C 1.579 175.823 174.900 -1.095 0.000 1.141 218 G CA 0.612 45.296 45.100 -0.692 0.000 0.763 218 G HN 0.239 nan 8.290 nan 0.000 0.554 219 Y N 1.056 120.800 120.300 -0.927 0.000 2.184 219 Y HA -0.041 4.505 4.550 -0.006 0.000 0.290 219 Y C 2.618 178.408 175.900 -0.182 0.000 1.129 219 Y CA 1.863 59.669 58.100 -0.491 0.000 1.144 219 Y CB -0.405 37.983 38.460 -0.119 0.000 0.995 219 Y HN 0.298 nan 8.280 nan 0.000 0.513 220 N N -0.348 118.421 118.700 0.115 0.000 2.104 220 N HA -0.215 4.527 4.740 0.003 0.000 0.190 220 N C 1.723 177.185 175.510 -0.080 0.000 1.024 220 N CA 1.445 54.518 53.050 0.038 0.000 0.853 220 N CB -0.042 38.472 38.487 0.045 0.000 1.008 220 N HN 0.302 nan 8.380 nan 0.000 0.424 221 K N 0.238 120.560 120.400 -0.130 0.000 2.002 221 K HA -0.089 4.233 4.320 0.003 0.000 0.209 221 K C 2.099 178.602 176.600 -0.161 0.000 1.048 221 K CA 1.345 57.552 56.287 -0.134 0.000 0.930 221 K CB -0.177 32.235 32.500 -0.146 0.000 0.714 221 K HN 0.197 nan 8.250 nan 0.000 0.438 222 A N 1.396 124.061 122.820 -0.258 0.000 1.972 222 A HA -0.114 4.208 4.320 0.003 0.000 0.219 222 A C 2.338 179.810 177.584 -0.186 0.000 1.169 222 A CA 1.805 53.713 52.037 -0.216 0.000 0.635 222 A CB -0.675 18.171 19.000 -0.256 0.000 0.810 222 A HN 0.351 nan 8.150 nan 0.000 0.446 223 A N -1.513 121.170 122.820 -0.229 0.000 1.930 223 A HA 0.291 4.613 4.320 0.003 0.000 0.217 223 A C 2.225 179.745 177.584 -0.107 0.000 1.175 223 A CA 1.740 53.667 52.037 -0.184 0.000 0.627 223 A CB -1.178 17.714 19.000 -0.181 0.000 0.815 223 A HN 1.945 nan 8.150 nan 0.000 0.443 224 G N -1.745 107.005 108.800 -0.082 0.000 2.153 224 G HA2 -0.098 3.864 3.960 0.003 0.000 0.252 224 G HA3 -0.098 3.864 3.960 0.003 0.000 0.252 224 G C 0.358 175.251 174.900 -0.011 0.000 0.994 224 G CA 1.095 46.168 45.100 -0.044 0.000 0.698 224 G HN 1.927 nan 8.290 nan 0.000 0.521 225 V N -4.195 115.715 119.914 -0.005 0.000 3.160 225 V HA 0.798 4.920 4.120 0.003 0.000 0.310 225 V C 0.327 176.455 176.094 0.058 0.000 1.181 225 V CA -2.028 60.305 62.300 0.055 0.000 1.047 225 V CB 1.508 33.363 31.823 0.053 0.000 1.068 225 V HN 0.984 nan 8.190 nan 0.000 0.441 226 Y N 1.104 121.384 120.300 -0.032 0.000 2.810 226 Y HA 0.355 4.910 4.550 0.008 0.000 0.332 226 Y C 0.058 175.785 175.900 -0.288 0.000 1.243 226 Y CA 0.115 58.109 58.100 -0.177 0.000 1.537 226 Y CB 0.043 38.298 38.460 -0.341 0.000 1.265 226 Y HN 0.882 nan 8.280 nan 0.000 0.572 227 C N 8.628 127.476 119.300 -0.754 0.000 2.379 227 C HA 0.551 5.013 4.460 0.003 0.000 0.323 227 C C -0.125 174.228 174.990 -1.062 0.000 1.262 227 C CA -1.370 57.199 59.018 -0.748 0.000 1.581 227 C CB 0.104 27.635 27.740 -0.348 0.000 2.221 227 C HN 0.866 nan 8.230 nan 0.000 0.497 228 I N 2.845 122.841 120.570 -0.957 0.000 2.389 228 I HA 0.639 4.810 4.170 0.003 0.000 0.288 228 I C 0.345 176.125 176.117 -0.561 0.000 0.999 228 I CA 0.215 61.078 61.300 -0.729 0.000 1.129 228 I CB 1.135 38.782 38.000 -0.587 0.000 1.288 228 I HN 0.798 nan 8.210 nan 0.000 0.444 229 G N 5.627 114.150 108.800 -0.462 0.000 2.367 229 G HA2 0.219 4.181 3.960 0.003 0.000 0.314 229 G HA3 0.219 4.181 3.960 0.003 0.000 0.314 229 G C -0.779 173.903 174.900 -0.363 0.000 1.130 229 G CA -0.461 44.349 45.100 -0.482 0.000 0.864 229 G HN 0.696 nan 8.290 nan 0.000 0.486 230 E N 1.694 121.687 120.200 -0.345 0.000 2.070 230 E HA 0.268 4.620 4.350 0.003 0.000 0.282 230 E C -0.866 175.607 176.600 -0.211 0.000 1.104 230 E CA -0.251 56.027 56.400 -0.203 0.000 0.876 230 E CB 0.941 30.543 29.700 -0.163 0.000 1.055 230 E HN 0.084 nan 8.360 nan 0.000 0.401 231 V N 7.237 127.065 119.914 -0.143 0.000 2.326 231 V HA 0.170 4.292 4.120 0.003 0.000 0.281 231 V C 0.302 176.332 176.094 -0.106 0.000 1.015 231 V CA -0.611 61.555 62.300 -0.224 0.000 0.823 231 V CB 1.381 32.978 31.823 -0.377 0.000 1.009 231 V HN 0.690 nan 8.190 nan 0.000 0.436 232 L N 5.183 126.275 121.223 -0.218 0.000 2.387 232 L HA 0.491 4.833 4.340 0.003 0.000 0.267 232 L C -0.693 175.957 176.870 -0.367 0.000 1.197 232 L CA 0.482 55.035 54.840 -0.479 0.000 1.070 232 L CB -0.127 41.698 42.059 -0.390 0.000 1.349 232 L HN 0.690 nan 8.230 nan 0.000 0.422 233 D N 1.657 121.919 120.400 -0.230 0.000 2.795 233 D HA 0.130 4.772 4.640 0.003 0.000 0.206 233 D C 0.533 176.930 176.300 0.162 0.000 1.278 233 D CA -0.244 53.690 54.000 -0.110 0.000 0.839 233 D CB 2.094 42.741 40.800 -0.255 0.000 1.700 233 D HN 0.398 nan 8.370 nan 0.000 0.549 234 G N 2.010 110.909 108.800 0.165 0.000 2.744 234 G HA2 -0.065 3.897 3.960 0.003 0.000 0.211 234 G HA3 -0.065 3.897 3.960 0.003 0.000 0.211 234 G C 0.563 175.569 174.900 0.176 0.000 1.143 234 G CA 0.133 45.420 45.100 0.312 0.000 0.788 234 G HN 0.386 nan 8.290 nan 0.000 0.534 235 D N 0.570 121.032 120.400 0.104 0.000 2.316 235 D HA 0.212 4.854 4.640 0.003 0.000 0.245 235 D C -1.085 175.324 176.300 0.182 0.000 1.171 235 D CA -2.564 51.503 54.000 0.112 0.000 0.856 235 D CB 2.038 42.884 40.800 0.077 0.000 1.090 235 D HN 0.011 nan 8.370 nan 0.000 0.476 236 P HA -0.091 nan 4.420 nan 0.000 0.222 236 P C 0.896 178.285 177.300 0.149 0.000 1.147 236 P CA 0.602 63.797 63.100 0.158 0.000 0.790 236 P CB 0.187 31.960 31.700 0.122 0.000 0.780 237 A N -1.597 121.307 122.820 0.139 0.000 2.066 237 A HA -0.156 4.166 4.320 0.003 0.000 0.218 237 A C 2.135 179.814 177.584 0.159 0.000 1.157 237 A CA 0.889 52.997 52.037 0.119 0.000 0.670 237 A CB -1.391 17.667 19.000 0.097 0.000 0.804 237 A HN 0.176 nan 8.150 nan 0.000 0.453 238 Y N -0.318 120.038 120.300 0.093 0.000 2.343 238 Y HA 0.010 4.562 4.550 0.004 0.000 0.294 238 Y C 2.513 178.550 175.900 0.227 0.000 1.122 238 Y CA 1.905 60.084 58.100 0.131 0.000 1.173 238 Y CB 0.117 38.643 38.460 0.110 0.000 1.077 238 Y HN 0.244 nan 8.280 nan 0.000 0.542 239 T N -0.873 113.914 114.554 0.389 0.000 2.901 239 T HA -0.106 4.246 4.350 0.003 0.000 0.252 239 T C 1.924 176.787 174.700 0.272 0.000 1.035 239 T CA 1.388 63.699 62.100 0.352 0.000 1.142 239 T CB -0.759 68.291 68.868 0.304 0.000 0.869 239 T HN 0.404 nan 8.240 nan 0.000 0.442 240 c N 1.819 120.530 118.600 0.185 0.000 2.422 240 c HA 0.006 4.578 4.570 0.003 0.000 0.279 240 c C -0.246 173.893 174.090 0.082 0.000 1.305 240 c CA 0.373 56.777 56.329 0.125 0.000 1.757 240 c CB -1.455 41.113 42.510 0.096 0.000 1.962 240 c HN 0.465 nan 8.230 nan 0.000 0.499 241 P HA -0.129 nan 4.420 nan 0.000 0.221 241 P C 0.846 178.069 177.300 -0.128 0.000 1.145 241 P CA 1.390 64.445 63.100 -0.076 0.000 0.795 241 P CB -0.269 31.324 31.700 -0.178 0.000 0.775 242 Y N -0.578 119.683 120.300 -0.064 0.000 2.497 242 Y HA -0.118 4.429 4.550 -0.005 0.000 0.292 242 Y C 2.471 178.333 175.900 -0.064 0.000 1.137 242 Y CA 1.088 59.143 58.100 -0.074 0.000 1.285 242 Y CB -0.715 37.675 38.460 -0.117 0.000 0.991 242 Y HN 0.056 nan 8.280 nan 0.000 0.556 243 Q N 0.129 119.975 119.800 0.077 0.000 2.488 243 Q HA -0.127 4.215 4.340 0.003 0.000 0.211 243 Q C 0.949 176.961 176.000 0.021 0.000 0.967 243 Q CA 0.574 56.401 55.803 0.040 0.000 0.926 243 Q CB 0.057 28.824 28.738 0.048 0.000 0.992 243 Q HN 0.467 nan 8.270 nan 0.000 0.506 244 N N -0.728 117.973 118.700 0.001 0.000 2.412 244 N HA -0.054 4.688 4.740 0.003 0.000 0.184 244 N C 1.168 176.685 175.510 0.011 0.000 1.101 244 N CA 0.826 53.873 53.050 -0.005 0.000 0.881 244 N CB 0.961 39.430 38.487 -0.031 0.000 0.969 244 N HN 0.236 nan 8.380 nan 0.000 0.459 245 V N -3.631 116.301 119.914 0.031 0.000 3.502 245 V HA 0.465 4.587 4.120 0.003 0.000 0.288 245 V C 0.498 176.650 176.094 0.097 0.000 1.461 245 V CA -0.087 62.267 62.300 0.089 0.000 1.029 245 V CB 0.237 32.159 31.823 0.166 0.000 0.843 245 V HN -0.028 nan 8.190 nan 0.000 0.438 246 M N 0.200 119.816 119.600 0.028 0.000 2.531 246 M HA 0.467 4.949 4.480 0.003 0.000 0.286 246 M C -0.274 175.993 176.300 -0.055 0.000 1.232 246 M CA -0.465 54.810 55.300 -0.041 0.000 0.877 246 M CB 2.364 34.870 32.600 -0.157 0.000 1.726 246 M HN 0.012 nan 8.290 nan 0.000 0.463 247 D N 1.420 121.764 120.400 -0.094 0.000 2.104 247 D HA 0.051 4.693 4.640 0.003 0.000 0.194 247 D C 0.685 177.006 176.300 0.036 0.000 0.994 247 D CA 1.340 55.335 54.000 -0.009 0.000 0.830 247 D CB 0.127 40.956 40.800 0.048 0.000 0.959 247 D HN 0.693 nan 8.370 nan 0.000 0.452 248 G N -0.853 107.878 108.800 -0.115 0.000 2.708 248 G HA2 0.549 4.511 3.960 0.003 0.000 0.289 248 G HA3 0.549 4.511 3.960 0.003 0.000 0.289 248 G C -1.079 173.746 174.900 -0.126 0.000 1.416 248 G CA -0.332 44.754 45.100 -0.024 0.000 0.829 248 G HN 0.104 nan 8.290 nan 0.000 0.480 249 V N -2.053 117.836 119.914 -0.040 0.000 3.102 249 V HA 0.748 4.870 4.120 0.003 0.000 0.312 249 V C -0.077 176.018 176.094 0.002 0.000 1.135 249 V CA -1.295 60.964 62.300 -0.068 0.000 1.022 249 V CB 1.477 33.290 31.823 -0.017 0.000 1.056 249 V HN 0.754 nan 8.190 nan 0.000 0.436 250 L N 1.946 123.165 121.223 -0.006 0.000 2.453 250 L HA 0.306 4.648 4.340 0.003 0.000 0.272 250 L C 0.788 177.804 176.870 0.244 0.000 1.182 250 L CA -0.047 54.850 54.840 0.095 0.000 0.858 250 L CB 0.249 42.294 42.059 -0.023 0.000 1.120 250 L HN 0.776 nan 8.230 nan 0.000 0.474 251 N N 1.879 120.753 118.700 0.290 0.000 3.178 251 N HA -0.034 4.708 4.740 0.003 0.000 0.300 251 N C 0.660 176.239 175.510 0.116 0.000 1.242 251 N CA 0.236 53.401 53.050 0.191 0.000 1.192 251 N CB -0.099 38.463 38.487 0.126 0.000 1.463 251 N HN 0.418 nan 8.380 nan 0.000 0.539 252 Y N 1.075 121.543 120.300 0.280 0.000 2.274 252 Y HA -0.025 4.527 4.550 0.003 0.000 0.290 252 Y C -0.651 175.416 175.900 0.279 0.000 1.145 252 Y CA 0.866 59.132 58.100 0.276 0.000 1.203 252 Y CB -0.806 37.844 38.460 0.317 0.000 0.984 252 Y HN 0.416 nan 8.280 nan 0.000 0.533 253 P HA -0.239 nan 4.420 nan 0.000 0.215 253 P C 1.634 179.058 177.300 0.206 0.000 1.157 253 P CA 1.648 64.919 63.100 0.285 0.000 0.874 253 P CB 0.034 31.859 31.700 0.207 0.000 0.790 254 I N -2.297 118.346 120.570 0.122 0.000 2.439 254 I HA -0.205 3.967 4.170 0.003 0.000 0.251 254 I C 2.244 178.317 176.117 -0.074 0.000 1.139 254 I CA 1.234 62.563 61.300 0.048 0.000 1.438 254 I CB -1.323 36.733 38.000 0.094 0.000 1.085 254 I HN -0.013 nan 8.210 nan 0.000 0.427 255 Y N 1.903 122.008 120.300 -0.325 0.000 2.040 255 Y HA -0.365 4.187 4.550 0.004 0.000 0.275 255 Y C 2.584 178.279 175.900 -0.342 0.000 1.171 255 Y CA 2.040 59.793 58.100 -0.580 0.000 1.123 255 Y CB -1.043 36.826 38.460 -0.986 0.000 0.963 255 Y HN 0.130 nan 8.280 nan 0.000 0.493 256 Y N 0.293 120.434 120.300 -0.264 0.000 2.145 256 Y HA -0.135 4.416 4.550 0.002 0.000 0.286 256 Y C -0.141 175.588 175.900 -0.285 0.000 1.145 256 Y CA 1.866 59.763 58.100 -0.338 0.000 1.148 256 Y CB -2.113 36.310 38.460 -0.063 0.000 0.981 256 Y HN 0.230 nan 8.280 nan 0.000 0.507 257 P HA -0.109 nan 4.420 nan 0.000 0.222 257 P C 1.740 178.941 177.300 -0.166 0.000 1.153 257 P CA 1.038 64.087 63.100 -0.085 0.000 0.798 257 P CB 0.074 31.754 31.700 -0.033 0.000 0.796 258 L N -0.003 121.085 121.223 -0.225 0.000 2.005 258 L HA -0.089 4.253 4.340 0.003 0.000 0.207 258 L C 2.403 179.201 176.870 -0.120 0.000 1.072 258 L CA 1.549 56.236 54.840 -0.255 0.000 0.744 258 L CB -1.790 40.057 42.059 -0.355 0.000 0.895 258 L HN -0.170 nan 8.230 nan 0.000 0.433 259 L N 0.380 121.452 121.223 -0.251 0.000 1.990 259 L HA -0.260 4.082 4.340 0.003 0.000 0.213 259 L C 2.240 179.030 176.870 -0.135 0.000 1.072 259 L CA 1.978 56.709 54.840 -0.181 0.000 0.755 259 L CB -1.165 40.581 42.059 -0.521 0.000 0.889 259 L HN 0.398 nan 8.230 nan 0.000 0.432 260 N N 0.002 118.584 118.700 -0.196 0.000 2.223 260 N HA -0.134 4.608 4.740 0.003 0.000 0.185 260 N C 1.769 177.185 175.510 -0.158 0.000 1.016 260 N CA 1.477 54.429 53.050 -0.164 0.000 0.863 260 N CB -0.454 37.955 38.487 -0.131 0.000 0.983 260 N HN 0.580 nan 8.380 nan 0.000 0.429 261 A N -0.403 122.289 122.820 -0.213 0.000 1.929 261 A HA 0.032 4.354 4.320 0.003 0.000 0.216 261 A C 1.414 178.662 177.584 -0.560 0.000 1.176 261 A CA 0.873 52.652 52.037 -0.429 0.000 0.628 261 A CB -0.394 18.249 19.000 -0.595 0.000 0.816 261 A HN 0.220 nan 8.150 nan 0.000 0.444 262 F N -0.257 119.713 119.950 0.035 0.000 2.704 262 F HA 0.157 4.686 4.527 0.003 0.000 0.304 262 F C 1.925 177.902 175.800 0.295 0.000 1.094 262 F CA 0.613 58.716 58.000 0.172 0.000 1.275 262 F CB 0.343 39.439 39.000 0.161 0.000 1.073 262 F HN 0.271 nan 8.300 nan 0.000 0.586 263 K N 0.488 121.017 120.400 0.216 0.000 2.486 263 K HA 0.103 4.425 4.320 0.003 0.000 0.194 263 K C 0.461 177.036 176.600 -0.042 0.000 1.033 263 K CA 0.779 57.007 56.287 -0.098 0.000 1.004 263 K CB 0.046 32.343 32.500 -0.339 0.000 0.798 263 K HN 0.201 nan 8.250 nan 0.000 0.495 264 S N -0.792 114.917 115.700 0.015 0.000 2.625 264 S HA 0.114 4.586 4.470 0.003 0.000 0.271 264 S C 0.568 175.182 174.600 0.024 0.000 1.161 264 S CA -0.328 57.883 58.200 0.020 0.000 0.820 264 S CB 1.243 64.441 63.200 -0.004 0.000 1.137 264 S HN 0.192 nan 8.310 nan 0.000 0.470 265 T N -0.916 113.656 114.554 0.030 0.000 3.113 265 T HA 0.059 4.411 4.350 0.003 0.000 0.263 265 T C 1.246 175.938 174.700 -0.013 0.000 1.143 265 T CA 1.012 63.125 62.100 0.022 0.000 1.090 265 T CB -0.769 68.120 68.868 0.035 0.000 0.922 265 T HN 1.097 nan 8.240 nan 0.000 0.521 266 S N -0.032 115.652 115.700 -0.026 0.000 2.575 266 S HA 0.494 4.966 4.470 0.003 0.000 0.237 266 S C 1.091 175.649 174.600 -0.070 0.000 0.975 266 S CA -0.523 57.651 58.200 -0.043 0.000 0.960 266 S CB -0.142 63.039 63.200 -0.032 0.000 0.822 266 S HN 0.628 nan 8.310 nan 0.000 0.472 267 G N 1.366 110.109 108.800 -0.095 0.000 2.484 267 G HA2 0.319 4.281 3.960 0.003 0.000 0.235 267 G HA3 0.319 4.281 3.960 0.003 0.000 0.235 267 G C -0.193 174.612 174.900 -0.158 0.000 1.282 267 G CA -0.352 44.665 45.100 -0.138 0.000 0.857 267 G HN 0.387 nan 8.290 nan 0.000 0.571 268 S N 2.288 117.900 115.700 -0.145 0.000 2.423 268 S HA 0.127 4.599 4.470 0.003 0.000 0.302 268 S C 1.779 176.283 174.600 -0.161 0.000 1.143 268 S CA -0.778 57.343 58.200 -0.131 0.000 1.080 268 S CB 0.109 63.253 63.200 -0.093 0.000 1.081 268 S HN 0.424 nan 8.310 nan 0.000 0.522 269 M N 3.231 122.729 119.600 -0.170 0.000 2.213 269 M HA -0.059 4.423 4.480 0.003 0.000 0.263 269 M C 1.268 177.529 176.300 -0.065 0.000 1.062 269 M CA 1.236 56.447 55.300 -0.149 0.000 1.105 269 M CB -1.260 31.253 32.600 -0.144 0.000 1.385 269 M HN 0.549 nan 8.290 nan 0.000 0.417 270 D N 0.944 121.294 120.400 -0.083 0.000 2.097 270 D HA -0.154 4.488 4.640 0.003 0.000 0.195 270 D C 1.569 177.891 176.300 0.037 0.000 0.989 270 D CA 1.276 55.246 54.000 -0.051 0.000 0.827 270 D CB -0.307 40.446 40.800 -0.078 0.000 0.966 270 D HN 0.294 nan 8.370 nan 0.000 0.456 271 D N 0.019 120.418 120.400 -0.001 0.000 2.144 271 D HA -0.124 4.518 4.640 0.003 0.000 0.199 271 D C 2.125 178.445 176.300 0.033 0.000 0.984 271 D CA 0.315 54.323 54.000 0.013 0.000 0.834 271 D CB -0.305 40.483 40.800 -0.019 0.000 0.955 271 D HN 0.138 nan 8.370 nan 0.000 0.465 272 L N -0.132 121.095 121.223 0.007 0.000 2.027 272 L HA -0.148 4.193 4.340 0.003 0.000 0.206 272 L C 2.237 179.174 176.870 0.112 0.000 1.074 272 L CA 1.491 56.335 54.840 0.007 0.000 0.745 272 L CB -0.996 41.014 42.059 -0.082 0.000 0.898 272 L HN 0.021 nan 8.230 nan 0.000 0.433 273 Y N 0.639 120.946 120.300 0.012 0.000 2.128 273 Y HA -0.307 4.245 4.550 0.003 0.000 0.284 273 Y C 2.408 178.345 175.900 0.062 0.000 1.154 273 Y CA 2.283 60.415 58.100 0.053 0.000 1.149 273 Y CB -0.386 38.083 38.460 0.016 0.000 0.976 273 Y HN 0.359 nan 8.280 nan 0.000 0.505 274 N N -0.066 118.804 118.700 0.283 0.000 2.223 274 N HA -0.185 4.557 4.740 0.003 0.000 0.185 274 N C 1.783 177.339 175.510 0.076 0.000 1.016 274 N CA 1.706 54.858 53.050 0.171 0.000 0.863 274 N CB -0.449 38.133 38.487 0.159 0.000 0.983 274 N HN 0.481 nan 8.380 nan 0.000 0.429 275 M N 0.469 120.115 119.600 0.076 0.000 2.288 275 M HA 0.145 4.626 4.480 0.003 0.000 0.266 275 M C 1.655 177.997 176.300 0.069 0.000 1.072 275 M CA 0.853 56.196 55.300 0.071 0.000 1.132 275 M CB -0.116 32.528 32.600 0.074 0.000 1.386 275 M HN -0.015 nan 8.290 nan 0.000 0.432 276 I N 0.546 121.157 120.570 0.069 0.000 2.118 276 I HA -0.378 3.794 4.170 0.003 0.000 0.241 276 I C 1.959 178.083 176.117 0.012 0.000 1.070 276 I CA 1.309 62.651 61.300 0.070 0.000 1.327 276 I CB -0.789 37.259 38.000 0.080 0.000 1.034 276 I HN 0.357 nan 8.210 nan 0.000 0.405 277 N N 0.260 118.933 118.700 -0.046 0.000 2.120 277 N HA -0.140 4.601 4.740 0.003 0.000 0.188 277 N C 1.879 177.385 175.510 -0.006 0.000 1.024 277 N CA 1.875 54.897 53.050 -0.047 0.000 0.852 277 N CB -0.662 37.777 38.487 -0.080 0.000 1.003 277 N HN 0.327 nan 8.380 nan 0.000 0.424 278 T N 1.156 115.722 114.554 0.019 0.000 2.652 278 T HA -0.082 4.270 4.350 0.003 0.000 0.267 278 T C 2.147 176.868 174.700 0.036 0.000 1.039 278 T CA 1.143 63.263 62.100 0.033 0.000 1.153 278 T CB -0.406 68.491 68.868 0.049 0.000 0.863 278 T HN -0.019 nan 8.240 nan 0.000 0.428 279 V N 1.432 121.375 119.914 0.048 0.000 2.427 279 V HA -0.150 3.971 4.120 0.003 0.000 0.248 279 V C 2.470 178.584 176.094 0.033 0.000 1.051 279 V CA 1.734 64.067 62.300 0.056 0.000 1.048 279 V CB -0.549 31.322 31.823 0.079 0.000 0.666 279 V HN 0.451 nan 8.190 nan 0.000 0.456 280 K N 0.079 120.489 120.400 0.016 0.000 2.074 280 K HA -0.197 4.125 4.320 0.003 0.000 0.209 280 K C 2.192 178.778 176.600 -0.023 0.000 1.048 280 K CA 2.135 58.416 56.287 -0.011 0.000 0.926 280 K CB -0.169 32.312 32.500 -0.031 0.000 0.713 280 K HN 0.460 nan 8.250 nan 0.000 0.444 281 S N 0.294 115.982 115.700 -0.018 0.000 2.404 281 S HA -0.016 4.456 4.470 0.003 0.000 0.223 281 S C 1.014 175.610 174.600 -0.008 0.000 1.040 281 S CA 0.993 59.178 58.200 -0.024 0.000 0.957 281 S CB 0.052 63.238 63.200 -0.023 0.000 0.826 281 S HN 0.373 nan 8.310 nan 0.000 0.491 282 D N 0.293 120.698 120.400 0.009 0.000 2.338 282 D HA 0.175 4.817 4.640 0.003 0.000 0.208 282 D C 0.200 176.515 176.300 0.025 0.000 0.997 282 D CA 0.182 54.193 54.000 0.018 0.000 0.880 282 D CB -0.016 40.801 40.800 0.030 0.000 0.980 282 D HN 0.269 nan 8.370 nan 0.000 0.509 283 c N 1.500 120.118 118.600 0.031 0.000 2.463 283 c HA 0.220 4.792 4.570 0.003 0.000 0.380 283 c C -0.813 173.294 174.090 0.028 0.000 1.264 283 c CA -1.331 55.023 56.329 0.041 0.000 2.161 283 c CB 1.678 44.224 42.510 0.059 0.000 2.515 283 c HN 0.172 nan 8.230 nan 0.000 0.565 284 P HA -0.135 nan 4.420 nan 0.000 0.216 284 P C 0.056 177.368 177.300 0.021 0.000 1.157 284 P CA 1.779 64.891 63.100 0.021 0.000 0.880 284 P CB 0.156 31.871 31.700 0.025 0.000 0.791 285 D N -2.581 117.840 120.400 0.034 0.000 2.319 285 D HA 0.073 4.715 4.640 0.003 0.000 0.237 285 D C 0.708 177.035 176.300 0.045 0.000 1.353 285 D CA -0.088 53.931 54.000 0.033 0.000 0.992 285 D CB 0.355 41.178 40.800 0.038 0.000 1.368 285 D HN -0.132 nan 8.370 nan 0.000 0.564 286 S N 0.986 116.706 115.700 0.034 0.000 2.419 286 S HA -0.218 4.254 4.470 0.003 0.000 0.235 286 S C 1.772 176.401 174.600 0.048 0.000 1.019 286 S CA 1.710 59.936 58.200 0.044 0.000 0.982 286 S CB -0.659 62.558 63.200 0.027 0.000 0.789 286 S HN 0.531 nan 8.310 nan 0.000 0.490 287 T N -0.675 113.899 114.554 0.035 0.000 3.160 287 T HA 0.264 4.616 4.350 0.003 0.000 0.257 287 T C 1.077 175.812 174.700 0.059 0.000 1.147 287 T CA 0.291 62.412 62.100 0.036 0.000 1.064 287 T CB -0.489 68.389 68.868 0.017 0.000 0.949 287 T HN 0.448 nan 8.240 nan 0.000 0.526 288 L N 0.481 121.754 121.223 0.083 0.000 3.014 288 L HA 0.477 4.818 4.340 0.003 0.000 0.263 288 L C 0.118 177.099 176.870 0.184 0.000 1.207 288 L CA -0.338 54.579 54.840 0.128 0.000 1.017 288 L CB 0.239 42.399 42.059 0.168 0.000 1.360 288 L HN 0.222 nan 8.230 nan 0.000 0.560 289 L N -0.464 120.842 121.223 0.137 0.000 2.416 289 L HA 0.584 4.926 4.340 0.003 0.000 0.262 289 L C 0.652 177.618 176.870 0.160 0.000 1.093 289 L CA -0.597 54.327 54.840 0.140 0.000 0.801 289 L CB 0.806 42.938 42.059 0.122 0.000 1.191 289 L HN -0.025 nan 8.230 nan 0.000 0.459 290 G N -0.233 108.669 108.800 0.170 0.000 2.370 290 G HA2 0.506 4.468 3.960 0.003 0.000 0.317 290 G HA3 0.506 4.468 3.960 0.003 0.000 0.317 290 G C -0.579 174.493 174.900 0.287 0.000 1.162 290 G CA -0.208 45.020 45.100 0.214 0.000 0.922 290 G HN 0.459 nan 8.290 nan 0.000 0.454 291 T N 2.282 116.990 114.554 0.256 0.000 2.806 291 T HA 0.619 4.971 4.350 0.003 0.000 0.290 291 T C -0.584 174.299 174.700 0.306 0.000 0.966 291 T CA 0.050 62.281 62.100 0.218 0.000 1.060 291 T CB 0.465 69.434 68.868 0.170 0.000 0.927 291 T HN 0.587 nan 8.240 nan 0.000 0.485 292 F N 0.219 120.241 119.950 0.119 0.000 2.668 292 F HA 0.715 5.244 4.527 0.003 0.000 0.309 292 F C -0.458 175.444 175.800 0.170 0.000 1.117 292 F CA -1.321 56.744 58.000 0.109 0.000 0.951 292 F CB 1.051 40.061 39.000 0.016 0.000 1.323 292 F HN 0.214 nan 8.300 nan 0.000 0.451 293 V N 0.425 120.494 119.914 0.259 0.000 3.398 293 V HA 0.390 4.512 4.120 0.003 0.000 0.298 293 V C -0.691 175.745 176.094 0.569 0.000 1.496 293 V CA 0.513 63.013 62.300 0.333 0.000 1.044 293 V CB 0.116 32.012 31.823 0.122 0.000 0.880 293 V HN 0.870 nan 8.190 nan 0.000 0.443 294 E N 1.373 121.905 120.200 0.553 0.000 2.321 294 E HA 0.499 4.851 4.350 0.003 0.000 0.278 294 E C -1.145 175.686 176.600 0.384 0.000 0.902 294 E CA -0.427 56.271 56.400 0.497 0.000 0.758 294 E CB 1.830 31.807 29.700 0.462 0.000 1.213 294 E HN 0.544 nan 8.360 nan 0.000 0.426 295 N N 0.619 119.474 118.700 0.259 0.000 3.364 295 N HA 0.122 4.864 4.740 0.003 0.000 0.294 295 N C -0.225 175.243 175.510 -0.070 0.000 1.562 295 N CA -0.497 52.494 53.050 -0.098 0.000 0.862 295 N CB 0.003 38.355 38.487 -0.225 0.000 1.691 295 N HN 0.543 nan 8.380 nan 0.000 0.572 296 H N -2.108 116.697 119.070 -0.442 0.000 2.526 296 H HA 0.389 4.946 4.556 0.002 0.000 0.274 296 H C -0.843 174.445 175.328 -0.068 0.000 0.999 296 H CA 0.023 55.962 56.048 -0.182 0.000 1.157 296 H CB -0.419 29.246 29.762 -0.162 0.000 1.407 296 H HN 0.517 nan 8.280 nan 0.000 0.568 297 D N 0.121 120.422 120.400 -0.166 0.000 2.479 297 D HA 0.161 4.802 4.640 0.003 0.000 0.218 297 D C -0.518 175.777 176.300 -0.009 0.000 1.177 297 D CA -0.066 53.822 54.000 -0.186 0.000 0.830 297 D CB 0.407 41.036 40.800 -0.285 0.000 1.014 297 D HN 0.354 nan 8.370 nan 0.000 0.503 298 N N -0.241 118.513 118.700 0.090 0.000 2.591 298 N HA 0.351 5.093 4.740 0.003 0.000 0.263 298 N C -2.888 172.764 175.510 0.237 0.000 1.308 298 N CA -1.319 51.851 53.050 0.200 0.000 0.837 298 N CB 2.340 41.011 38.487 0.308 0.000 1.548 298 N HN -0.308 nan 8.380 nan 0.000 0.493 299 P HA 0.087 nan 4.420 nan 0.000 0.266 299 P C -0.541 176.938 177.300 0.299 0.000 1.195 299 P CA 0.146 63.336 63.100 0.150 0.000 0.768 299 P CB 0.557 32.209 31.700 -0.080 0.000 0.838 300 R N 1.749 122.392 120.500 0.239 0.000 2.738 300 R HA 0.082 4.424 4.340 0.003 0.000 0.268 300 R C 1.178 177.728 176.300 0.417 0.000 1.062 300 R CA -0.230 56.076 56.100 0.342 0.000 1.158 300 R CB -0.137 30.323 30.300 0.267 0.000 1.046 300 R HN 0.469 nan 8.270 nan 0.000 0.493 301 F N 2.010 122.169 119.950 0.349 0.000 2.091 301 F HA -0.262 4.267 4.527 0.003 0.000 0.299 301 F C 2.106 178.106 175.800 0.333 0.000 1.103 301 F CA 2.229 60.453 58.000 0.372 0.000 1.228 301 F CB -0.300 38.861 39.000 0.269 0.000 0.984 301 F HN 0.656 nan 8.300 nan 0.000 0.477 302 A N -0.407 122.584 122.820 0.285 0.000 2.070 302 A HA -0.177 4.145 4.320 0.003 0.000 0.220 302 A C 2.305 179.845 177.584 -0.074 0.000 1.159 302 A CA 1.675 53.737 52.037 0.042 0.000 0.656 302 A CB -1.378 17.543 19.000 -0.132 0.000 0.800 302 A HN 0.563 nan 8.150 nan 0.000 0.453 303 S N -1.239 114.424 115.700 -0.061 0.000 2.419 303 S HA -0.223 4.248 4.470 0.003 0.000 0.235 303 S C 1.732 176.145 174.600 -0.312 0.000 1.019 303 S CA 1.614 59.695 58.200 -0.198 0.000 0.982 303 S CB -0.726 62.326 63.200 -0.247 0.000 0.789 303 S HN 0.619 nan 8.310 nan 0.000 0.490 304 Y N 1.347 121.544 120.300 -0.172 0.000 2.347 304 Y HA 0.345 4.897 4.550 0.002 0.000 0.294 304 Y C 1.501 177.277 175.900 -0.206 0.000 1.117 304 Y CA 0.839 58.817 58.100 -0.203 0.000 1.184 304 Y CB 0.010 38.289 38.460 -0.301 0.000 1.047 304 Y HN 0.392 nan 8.280 nan 0.000 0.546 305 T N -0.998 113.495 114.554 -0.102 0.000 3.097 305 T HA 0.220 4.572 4.350 0.003 0.000 0.332 305 T C -0.476 174.228 174.700 0.006 0.000 1.269 305 T CA -0.733 61.336 62.100 -0.052 0.000 1.076 305 T CB 0.692 69.534 68.868 -0.043 0.000 1.209 305 T HN -0.070 nan 8.240 nan 0.000 0.474 306 N N 2.528 121.258 118.700 0.050 0.000 2.322 306 N HA 0.093 4.834 4.740 0.003 0.000 0.194 306 N C -0.072 175.625 175.510 0.313 0.000 1.126 306 N CA -0.060 53.062 53.050 0.120 0.000 0.845 306 N CB 0.171 38.687 38.487 0.048 0.000 0.976 306 N HN 0.666 nan 8.380 nan 0.000 0.475 307 D N 0.892 121.438 120.400 0.244 0.000 2.412 307 D HA -0.082 4.560 4.640 0.003 0.000 0.257 307 D C 1.254 177.712 176.300 0.264 0.000 1.217 307 D CA -0.085 54.052 54.000 0.227 0.000 0.897 307 D CB 0.806 41.717 40.800 0.185 0.000 1.132 307 D HN 0.046 nan 8.370 nan 0.000 0.493 308 I N 4.768 125.434 120.570 0.159 0.000 2.546 308 I HA -0.109 4.062 4.170 0.003 0.000 0.255 308 I C 2.082 178.228 176.117 0.049 0.000 1.163 308 I CA 1.131 62.441 61.300 0.018 0.000 1.457 308 I CB 0.045 38.012 38.000 -0.055 0.000 1.092 308 I HN 0.514 nan 8.210 nan 0.000 0.434 309 A N 0.251 123.126 122.820 0.092 0.000 1.930 309 A HA -0.087 4.235 4.320 0.003 0.000 0.217 309 A C 2.243 179.899 177.584 0.121 0.000 1.175 309 A CA 1.448 53.537 52.037 0.086 0.000 0.627 309 A CB -0.850 18.209 19.000 0.098 0.000 0.815 309 A HN 0.466 nan 8.150 nan 0.000 0.443 310 L N -0.750 120.602 121.223 0.214 0.000 2.046 310 L HA -0.191 4.151 4.340 0.003 0.000 0.208 310 L C 3.104 180.091 176.870 0.194 0.000 1.077 310 L CA 1.060 56.093 54.840 0.320 0.000 0.747 310 L CB -0.557 41.785 42.059 0.472 0.000 0.896 310 L HN 0.435 nan 8.230 nan 0.000 0.432 311 A N 0.036 123.012 122.820 0.260 0.000 1.940 311 A HA -0.233 4.089 4.320 0.003 0.000 0.219 311 A C 2.324 179.814 177.584 -0.158 0.000 1.176 311 A CA 1.734 53.785 52.037 0.023 0.000 0.631 311 A CB -0.347 18.768 19.000 0.193 0.000 0.814 311 A HN 0.316 nan 8.150 nan 0.000 0.446 312 K N -0.364 119.984 120.400 -0.086 0.000 2.097 312 K HA -0.082 4.240 4.320 0.003 0.000 0.205 312 K C 1.821 178.321 176.600 -0.165 0.000 1.050 312 K CA 1.274 57.501 56.287 -0.101 0.000 0.938 312 K CB -0.186 32.284 32.500 -0.051 0.000 0.718 312 K HN 0.483 nan 8.250 nan 0.000 0.442 313 N N 0.499 119.068 118.700 -0.217 0.000 2.171 313 N HA -0.134 4.608 4.740 0.003 0.000 0.184 313 N C 1.817 176.925 175.510 -0.669 0.000 1.021 313 N CA 0.871 53.696 53.050 -0.374 0.000 0.854 313 N CB 0.017 38.292 38.487 -0.353 0.000 0.994 313 N HN -0.019 nan 8.380 nan 0.000 0.426 314 V N 1.549 120.988 119.914 -0.793 0.000 2.453 314 V HA -0.097 4.025 4.120 0.003 0.000 0.247 314 V C 2.264 178.146 176.094 -0.353 0.000 1.048 314 V CA 1.676 63.512 62.300 -0.774 0.000 1.049 314 V CB -0.471 30.807 31.823 -0.909 0.000 0.672 314 V HN 0.239 nan 8.190 nan 0.000 0.457 315 A N -0.113 122.540 122.820 -0.279 0.000 1.898 315 A HA -0.046 4.276 4.320 0.003 0.000 0.216 315 A C 2.432 179.978 177.584 -0.064 0.000 1.181 315 A CA 1.966 53.934 52.037 -0.114 0.000 0.620 315 A CB -0.978 17.971 19.000 -0.085 0.000 0.819 315 A HN 0.747 nan 8.150 nan 0.000 0.442 316 A N -1.132 121.631 122.820 -0.096 0.000 1.908 316 A HA -0.114 4.208 4.320 0.003 0.000 0.218 316 A C 2.059 179.632 177.584 -0.019 0.000 1.181 316 A CA 1.714 53.714 52.037 -0.061 0.000 0.627 316 A CB -0.742 18.218 19.000 -0.066 0.000 0.818 316 A HN 0.691 nan 8.150 nan 0.000 0.445 317 F N 0.528 120.380 119.950 -0.163 0.000 2.102 317 F HA -0.148 4.381 4.527 0.002 0.000 0.298 317 F C 1.965 177.744 175.800 -0.035 0.000 1.105 317 F CA 1.780 59.725 58.000 -0.092 0.000 1.239 317 F CB -0.257 38.664 39.000 -0.132 0.000 0.991 317 F HN 0.179 nan 8.300 nan 0.000 0.474 318 I N 0.208 120.906 120.570 0.214 0.000 2.194 318 I HA -0.361 3.811 4.170 0.003 0.000 0.246 318 I C 2.207 178.351 176.117 0.045 0.000 1.093 318 I CA 0.970 62.364 61.300 0.156 0.000 1.355 318 I CB -0.500 37.602 38.000 0.171 0.000 1.046 318 I HN 0.181 nan 8.210 nan 0.000 0.413 319 I N 0.158 120.736 120.570 0.014 0.000 2.353 319 I HA -0.190 3.982 4.170 0.003 0.000 0.248 319 I C 2.239 178.344 176.117 -0.020 0.000 1.119 319 I CA 1.727 63.029 61.300 0.003 0.000 1.417 319 I CB -0.772 37.204 38.000 -0.040 0.000 1.078 319 I HN 0.266 nan 8.210 nan 0.000 0.421 320 L N -0.088 121.081 121.223 -0.091 0.000 2.585 320 L HA 0.078 4.420 4.340 0.003 0.000 0.226 320 L C 0.859 177.618 176.870 -0.185 0.000 1.113 320 L CA -0.181 54.617 54.840 -0.070 0.000 0.876 320 L CB -0.378 41.644 42.059 -0.061 0.000 1.072 320 L HN 0.176 nan 8.230 nan 0.000 0.468 321 N N 0.568 119.040 118.700 -0.381 0.000 2.381 321 N HA -0.044 4.698 4.740 0.003 0.000 0.241 321 N C -0.270 175.142 175.510 -0.162 0.000 1.279 321 N CA -0.032 52.763 53.050 -0.424 0.000 0.896 321 N CB 0.390 38.551 38.487 -0.543 0.000 1.118 321 N HN -0.060 nan 8.380 nan 0.000 0.438 322 D N 0.292 120.620 120.400 -0.120 0.000 2.515 322 D HA 0.329 4.971 4.640 0.003 0.000 0.232 322 D C 1.011 177.314 176.300 0.005 0.000 1.157 322 D CA 1.903 55.872 54.000 -0.052 0.000 0.871 322 D CB 0.006 40.793 40.800 -0.021 0.000 1.200 322 D HN 0.773 nan 8.370 nan 0.000 0.466 323 G N 0.512 109.334 108.800 0.037 0.000 2.587 323 G HA2 -0.195 3.766 3.960 0.003 0.000 0.212 323 G HA3 -0.195 3.766 3.960 0.003 0.000 0.212 323 G C -0.490 174.478 174.900 0.113 0.000 1.327 323 G CA -0.481 44.667 45.100 0.081 0.000 0.898 323 G HN 0.523 nan 8.290 nan 0.000 0.551 324 I N 2.391 123.053 120.570 0.153 0.000 2.312 324 I HA 0.337 4.508 4.170 0.003 0.000 0.290 324 I C -2.062 174.188 176.117 0.222 0.000 1.008 324 I CA -1.984 59.437 61.300 0.201 0.000 1.226 324 I CB 1.957 40.106 38.000 0.248 0.000 1.371 324 I HN 0.160 nan 8.210 nan 0.000 0.468 325 P HA 0.184 nan 4.420 nan 0.000 0.268 325 P C -0.749 176.745 177.300 0.322 0.000 1.204 325 P CA 0.290 63.536 63.100 0.244 0.000 0.768 325 P CB 0.423 32.256 31.700 0.222 0.000 0.842 326 I N 4.177 124.943 120.570 0.328 0.000 2.468 326 I HA 0.352 4.524 4.170 0.003 0.000 0.284 326 I C -0.309 175.985 176.117 0.295 0.000 1.038 326 I CA -0.618 60.879 61.300 0.328 0.000 1.083 326 I CB 1.472 39.676 38.000 0.341 0.000 1.223 326 I HN 0.060 nan 8.210 nan 0.000 0.443 327 I N 5.934 126.639 120.570 0.225 0.000 2.377 327 I HA 0.236 4.408 4.170 0.003 0.000 0.293 327 I C -0.661 175.432 176.117 -0.040 0.000 0.987 327 I CA -0.744 60.653 61.300 0.160 0.000 1.185 327 I CB 1.555 39.732 38.000 0.294 0.000 1.341 327 I HN 0.449 nan 8.210 nan 0.000 0.455 328 Y N 6.230 126.446 120.300 -0.141 0.000 2.341 328 Y HA 0.575 5.128 4.550 0.005 0.000 0.340 328 Y C 0.493 176.122 175.900 -0.451 0.000 0.997 328 Y CA -1.676 56.224 58.100 -0.333 0.000 1.149 328 Y CB 1.107 39.508 38.460 -0.099 0.000 1.171 328 Y HN 0.690 nan 8.280 nan 0.000 0.494 329 A N 4.486 126.729 122.820 -0.962 0.000 2.592 329 A HA 0.345 4.667 4.320 0.003 0.000 0.250 329 A C 1.469 178.615 177.584 -0.730 0.000 1.017 329 A CA 1.460 52.998 52.037 -0.831 0.000 0.794 329 A CB -1.281 17.355 19.000 -0.607 0.000 0.917 329 A HN 2.017 nan 8.150 nan 0.000 0.515 330 G N 1.245 109.779 108.800 -0.443 0.000 2.254 330 G HA2 -0.348 3.613 3.960 0.003 0.000 0.225 330 G HA3 -0.348 3.613 3.960 0.003 0.000 0.225 330 G C 1.155 175.829 174.900 -0.378 0.000 1.003 330 G CA 0.949 45.587 45.100 -0.771 0.000 0.622 330 G HN 0.999 nan 8.290 nan 0.000 0.507 331 Q N 0.673 120.369 119.800 -0.174 0.000 2.112 331 Q HA -0.194 4.148 4.340 0.003 0.000 0.206 331 Q C 2.406 178.466 176.000 0.100 0.000 0.987 331 Q CA 2.224 58.056 55.803 0.048 0.000 0.858 331 Q CB -0.186 28.609 28.738 0.096 0.000 0.905 331 Q HN 0.737 nan 8.270 nan 0.000 0.420 332 E N -0.562 119.695 120.200 0.095 0.000 2.418 332 E HA -0.169 4.183 4.350 0.003 0.000 0.197 332 E C 0.778 177.470 176.600 0.153 0.000 1.026 332 E CA 0.707 57.198 56.400 0.150 0.000 0.862 332 E CB 0.156 29.982 29.700 0.210 0.000 0.799 332 E HN 0.400 nan 8.360 nan 0.000 0.518 333 Q N 0.288 120.122 119.800 0.056 0.000 2.188 333 Q HA 0.081 4.423 4.340 0.003 0.000 0.212 333 Q C -0.400 175.745 176.000 0.243 0.000 0.846 333 Q CA -0.111 55.736 55.803 0.074 0.000 0.989 333 Q CB -0.593 28.067 28.738 -0.130 0.000 1.114 333 Q HN 0.543 nan 8.270 nan 0.000 0.488 334 H N -0.394 118.746 119.070 0.117 0.000 2.839 334 H HA -0.199 4.359 4.556 0.003 0.000 0.298 334 H C -0.814 174.677 175.328 0.271 0.000 1.224 334 H CA -0.306 55.855 56.048 0.188 0.000 1.144 334 H CB -0.556 29.305 29.762 0.166 0.000 1.372 334 H HN 0.141 nan 8.280 nan 0.000 0.408 335 Y N -0.038 120.312 120.300 0.083 0.000 2.702 335 Y HA 0.159 4.711 4.550 0.003 0.000 0.336 335 Y C 1.168 177.053 175.900 -0.025 0.000 1.235 335 Y CA 0.602 58.693 58.100 -0.015 0.000 1.492 335 Y CB 0.669 39.091 38.460 -0.063 0.000 1.308 335 Y HN 0.407 nan 8.280 nan 0.000 0.589 336 A N 2.301 125.132 122.820 0.019 0.000 2.609 336 A HA 0.409 4.731 4.320 0.003 0.000 0.286 336 A C 0.979 178.529 177.584 -0.057 0.000 1.138 336 A CA 0.182 52.197 52.037 -0.038 0.000 0.960 336 A CB -0.497 18.435 19.000 -0.113 0.000 1.208 336 A HN 0.818 nan 8.150 nan 0.000 0.541 337 G N 0.073 108.847 108.800 -0.045 0.000 2.491 337 G HA2 0.431 4.392 3.960 0.003 0.000 0.238 337 G HA3 0.431 4.392 3.960 0.003 0.000 0.238 337 G C 0.645 175.533 174.900 -0.020 0.000 1.277 337 G CA 0.341 45.411 45.100 -0.051 0.000 0.851 337 G HN 0.567 nan 8.290 nan 0.000 0.573 338 G N 0.712 109.484 108.800 -0.047 0.000 2.666 338 G HA2 0.228 4.190 3.960 0.003 0.000 0.207 338 G HA3 0.228 4.190 3.960 0.003 0.000 0.207 338 G C 0.422 175.322 174.900 0.001 0.000 1.481 338 G CA -0.796 44.273 45.100 -0.052 0.000 1.071 338 G HN 0.632 nan 8.290 nan 0.000 0.572 339 N N 1.151 119.847 118.700 -0.007 0.000 2.395 339 N HA 0.014 4.756 4.740 0.003 0.000 0.246 339 N C 0.076 175.593 175.510 0.011 0.000 1.246 339 N CA -0.028 53.030 53.050 0.013 0.000 0.879 339 N CB 0.565 39.053 38.487 0.001 0.000 1.098 339 N HN 0.473 nan 8.380 nan 0.000 0.444 340 D N 1.724 122.134 120.400 0.017 0.000 2.923 340 D HA -0.108 4.534 4.640 0.003 0.000 0.220 340 D C -1.417 174.887 176.300 0.006 0.000 1.099 340 D CA -0.416 53.596 54.000 0.019 0.000 0.807 340 D CB 0.550 41.330 40.800 -0.032 0.000 1.155 340 D HN 0.375 nan 8.370 nan 0.000 0.524 341 P HA 0.162 nan 4.420 nan 0.000 0.262 341 P C 0.641 177.970 177.300 0.049 0.000 1.304 341 P CA 0.002 63.151 63.100 0.081 0.000 0.859 341 P CB 0.382 32.140 31.700 0.097 0.000 1.310 342 A N 2.082 124.914 122.820 0.019 0.000 2.067 342 A HA -0.156 4.166 4.320 0.003 0.000 0.219 342 A C 1.656 179.246 177.584 0.009 0.000 1.158 342 A CA 1.374 53.404 52.037 -0.012 0.000 0.661 342 A CB -1.107 17.876 19.000 -0.030 0.000 0.801 342 A HN 0.343 nan 8.150 nan 0.000 0.452 343 N N -0.939 117.808 118.700 0.079 0.000 2.314 343 N HA 0.069 4.811 4.740 0.003 0.000 0.200 343 N C 0.350 176.008 175.510 0.247 0.000 1.135 343 N CA 0.109 53.259 53.050 0.167 0.000 0.835 343 N CB -0.168 38.460 38.487 0.235 0.000 0.989 343 N HN 0.301 nan 8.380 nan 0.000 0.478 344 R N 0.336 120.933 120.500 0.161 0.000 2.791 344 R HA 0.228 4.570 4.340 0.003 0.000 0.357 344 R C -0.611 175.692 176.300 0.006 0.000 1.173 344 R CA -0.414 55.792 56.100 0.176 0.000 1.060 344 R CB 0.056 30.513 30.300 0.262 0.000 1.406 344 R HN 0.285 nan 8.270 nan 0.000 0.580 345 E N 0.923 121.094 120.200 -0.049 0.000 2.418 345 E HA 0.188 4.540 4.350 0.003 0.000 0.261 345 E C 0.034 176.516 176.600 -0.197 0.000 1.070 345 E CA 0.076 56.362 56.400 -0.189 0.000 0.931 345 E CB 0.483 29.967 29.700 -0.361 0.000 0.954 345 E HN 0.291 nan 8.360 nan 0.000 0.439 346 A N 1.991 124.557 122.820 -0.422 0.000 2.409 346 A HA 0.183 4.505 4.320 0.003 0.000 0.262 346 A C 0.877 178.137 177.584 -0.540 0.000 1.113 346 A CA -0.411 51.157 52.037 -0.782 0.000 0.790 346 A CB 0.236 18.224 19.000 -1.687 0.000 1.046 346 A HN 0.674 nan 8.150 nan 0.000 0.496 347 T N 1.759 116.063 114.554 -0.418 0.000 2.904 347 T HA -0.149 4.203 4.350 0.003 0.000 0.267 347 T C 1.446 175.793 174.700 -0.589 0.000 1.059 347 T CA 1.890 63.806 62.100 -0.306 0.000 1.137 347 T CB -0.350 68.482 68.868 -0.061 0.000 0.879 347 T HN 0.990 nan 8.240 nan 0.000 0.467 348 W N 2.133 123.098 121.300 -0.558 0.000 2.392 348 W HA 0.100 4.761 4.660 0.002 0.000 0.279 348 W C 1.265 177.497 176.519 -0.479 0.000 1.225 348 W CA 0.109 56.977 57.345 -0.796 0.000 1.233 348 W CB -1.275 27.999 29.460 -0.310 0.000 1.122 348 W HN 0.115 nan 8.180 nan 0.000 0.561 349 L N 2.125 123.142 121.223 -0.343 0.000 2.349 349 L HA -0.216 4.126 4.340 0.003 0.000 0.220 349 L C 2.808 179.629 176.870 -0.082 0.000 1.130 349 L CA 1.722 56.480 54.840 -0.137 0.000 0.791 349 L CB -1.025 40.900 42.059 -0.223 0.000 0.918 349 L HN 0.287 nan 8.230 nan 0.000 0.444 350 S N -0.613 115.025 115.700 -0.104 0.000 2.481 350 S HA -0.006 4.466 4.470 0.003 0.000 0.231 350 S C 1.769 176.318 174.600 -0.085 0.000 0.996 350 S CA 0.602 58.781 58.200 -0.035 0.000 0.942 350 S CB -0.096 63.071 63.200 -0.056 0.000 0.768 350 S HN 0.553 nan 8.310 nan 0.000 0.520 351 G N 0.299 108.993 108.800 -0.178 0.000 2.184 351 G HA2 -0.340 3.622 3.960 0.003 0.000 0.264 351 G HA3 -0.340 3.622 3.960 0.003 0.000 0.264 351 G C 0.281 175.192 174.900 0.019 0.000 0.975 351 G CA 0.028 45.091 45.100 -0.061 0.000 0.642 351 G HN 0.804 nan 8.290 nan 0.000 0.536 352 Y N -1.427 118.807 120.300 -0.111 0.000 3.168 352 Y HA -0.166 4.385 4.550 0.003 0.000 0.207 352 Y C -1.349 174.574 175.900 0.038 0.000 1.280 352 Y CA 0.295 58.259 58.100 -0.226 0.000 1.235 352 Y CB -2.266 35.857 38.460 -0.562 0.000 1.370 352 Y HN 0.492 nan 8.280 nan 0.000 0.537 353 P HA 0.069 nan 4.420 nan 0.000 0.271 353 P C 0.874 178.136 177.300 -0.064 0.000 1.226 353 P CA 0.433 63.572 63.100 0.066 0.000 0.765 353 P CB 1.356 33.084 31.700 0.046 0.000 0.835 354 T N -1.768 112.613 114.554 -0.288 0.000 3.129 354 T HA -0.010 4.342 4.350 0.003 0.000 0.251 354 T C 0.544 174.899 174.700 -0.574 0.000 1.117 354 T CA 0.295 61.830 62.100 -0.942 0.000 1.034 354 T CB -0.605 67.805 68.868 -0.762 0.000 0.968 354 T HN 0.347 nan 8.240 nan 0.000 0.526 355 D N 0.909 121.178 120.400 -0.220 0.000 2.431 355 D HA 0.120 4.762 4.640 0.003 0.000 0.213 355 D C 0.787 177.083 176.300 -0.006 0.000 1.130 355 D CA -0.309 53.642 54.000 -0.082 0.000 0.834 355 D CB -0.352 40.419 40.800 -0.049 0.000 0.985 355 D HN 0.463 nan 8.370 nan 0.000 0.504 356 S N -0.007 115.706 115.700 0.021 0.000 2.576 356 S HA 0.010 4.482 4.470 0.003 0.000 0.272 356 S C 1.127 175.780 174.600 0.089 0.000 1.352 356 S CA -0.403 57.842 58.200 0.075 0.000 1.021 356 S CB 1.415 64.688 63.200 0.122 0.000 0.887 356 S HN 0.130 nan 8.310 nan 0.000 0.542 357 E N 0.956 121.188 120.200 0.054 0.000 2.106 357 E HA -0.094 4.258 4.350 0.003 0.000 0.192 357 E C 1.879 178.498 176.600 0.032 0.000 0.984 357 E CA 1.106 57.523 56.400 0.027 0.000 0.806 357 E CB -0.358 29.336 29.700 -0.011 0.000 0.750 357 E HN 0.658 nan 8.360 nan 0.000 0.458 358 L N -0.064 121.183 121.223 0.040 0.000 2.072 358 L HA -0.167 4.175 4.340 0.003 0.000 0.205 358 L C 2.573 179.487 176.870 0.074 0.000 1.079 358 L CA 0.957 55.819 54.840 0.037 0.000 0.752 358 L CB -0.531 41.557 42.059 0.048 0.000 0.906 358 L HN 0.114 nan 8.230 nan 0.000 0.436 359 Y N 1.371 121.675 120.300 0.005 0.000 2.114 359 Y HA -0.315 4.237 4.550 0.003 0.000 0.282 359 Y C 2.572 178.440 175.900 -0.054 0.000 1.165 359 Y CA 1.704 59.792 58.100 -0.020 0.000 1.148 359 Y CB -0.113 38.338 38.460 -0.014 0.000 0.972 359 Y HN 0.016 nan 8.280 nan 0.000 0.504 360 K N -0.326 120.205 120.400 0.219 0.000 2.002 360 K HA -0.193 4.129 4.320 0.003 0.000 0.209 360 K C 2.081 178.678 176.600 -0.004 0.000 1.048 360 K CA 1.392 57.742 56.287 0.106 0.000 0.930 360 K CB -0.626 31.918 32.500 0.073 0.000 0.714 360 K HN 0.295 nan 8.250 nan 0.000 0.438 361 L N 1.924 123.137 121.223 -0.016 0.000 1.990 361 L HA -0.224 4.118 4.340 0.003 0.000 0.213 361 L C 2.124 178.936 176.870 -0.098 0.000 1.072 361 L CA 1.837 56.646 54.840 -0.052 0.000 0.755 361 L CB -0.708 41.324 42.059 -0.045 0.000 0.889 361 L HN 0.237 nan 8.230 nan 0.000 0.432 362 I N 0.362 120.860 120.570 -0.119 0.000 2.163 362 I HA -0.313 3.858 4.170 0.003 0.000 0.243 362 I C 2.848 178.785 176.117 -0.299 0.000 1.085 362 I CA 1.422 62.603 61.300 -0.198 0.000 1.347 362 I CB -0.525 37.364 38.000 -0.185 0.000 1.044 362 I HN 0.362 nan 8.210 nan 0.000 0.408 363 A N 0.019 122.656 122.820 -0.306 0.000 1.892 363 A HA -0.248 4.074 4.320 0.003 0.000 0.218 363 A C 2.468 179.929 177.584 -0.206 0.000 1.188 363 A CA 2.529 54.395 52.037 -0.285 0.000 0.631 363 A CB -0.861 18.029 19.000 -0.183 0.000 0.822 363 A HN 0.433 nan 8.150 nan 0.000 0.447 364 S N -0.338 115.273 115.700 -0.149 0.000 2.383 364 S HA 0.072 4.543 4.470 0.003 0.000 0.227 364 S C 2.251 176.760 174.600 -0.151 0.000 1.026 364 S CA 1.002 59.123 58.200 -0.132 0.000 0.981 364 S CB -0.387 62.755 63.200 -0.096 0.000 0.818 364 S HN 0.799 nan 8.310 nan 0.000 0.472 365 A N 2.689 125.416 122.820 -0.155 0.000 1.873 365 A HA -0.083 4.239 4.320 0.003 0.000 0.215 365 A C 1.965 179.439 177.584 -0.183 0.000 1.186 365 A CA 1.261 53.209 52.037 -0.148 0.000 0.616 365 A CB -0.598 18.327 19.000 -0.124 0.000 0.823 365 A HN 0.399 nan 8.150 nan 0.000 0.442 366 N N 0.361 118.915 118.700 -0.244 0.000 2.244 366 N HA -0.078 4.664 4.740 0.003 0.000 0.183 366 N C 1.883 177.253 175.510 -0.233 0.000 1.016 366 N CA 1.312 54.198 53.050 -0.274 0.000 0.866 366 N CB -0.430 37.800 38.487 -0.428 0.000 0.980 366 N HN 0.466 nan 8.380 nan 0.000 0.430 367 A N 1.152 123.842 122.820 -0.216 0.000 1.858 367 A HA -0.125 4.197 4.320 0.003 0.000 0.216 367 A C 2.248 179.723 177.584 -0.182 0.000 1.190 367 A CA 1.047 52.975 52.037 -0.182 0.000 0.617 367 A CB -0.710 18.190 19.000 -0.167 0.000 0.827 367 A HN 0.204 nan 8.150 nan 0.000 0.443 368 I N -0.207 120.237 120.570 -0.211 0.000 2.286 368 I HA -0.186 3.986 4.170 0.003 0.000 0.248 368 I C 2.414 178.340 176.117 -0.319 0.000 1.115 368 I CA 1.738 62.875 61.300 -0.270 0.000 1.392 368 I CB -0.428 37.402 38.000 -0.283 0.000 1.065 368 I HN 0.429 nan 8.210 nan 0.000 0.418 369 R N 0.195 120.524 120.500 -0.285 0.000 2.073 369 R HA -0.184 4.158 4.340 0.003 0.000 0.234 369 R C 2.049 178.108 176.300 -0.400 0.000 1.134 369 R CA 1.787 57.662 56.100 -0.374 0.000 0.952 369 R CB -0.301 29.878 30.300 -0.202 0.000 0.850 369 R HN 0.364 nan 8.270 nan 0.000 0.433 370 N N -0.126 118.419 118.700 -0.258 0.000 2.142 370 N HA -0.199 4.543 4.740 0.003 0.000 0.186 370 N C 1.472 176.858 175.510 -0.207 0.000 1.023 370 N CA 1.252 54.175 53.050 -0.211 0.000 0.852 370 N CB -0.528 37.863 38.487 -0.159 0.000 0.998 370 N HN 0.311 nan 8.380 nan 0.000 0.424 371 Y N 1.562 121.685 120.300 -0.296 0.000 2.133 371 Y HA -0.094 4.458 4.550 0.003 0.000 0.287 371 Y C 2.306 178.026 175.900 -0.299 0.000 1.134 371 Y CA 1.753 59.694 58.100 -0.266 0.000 1.133 371 Y CB -0.586 37.713 38.460 -0.268 0.000 0.987 371 Y HN 0.065 nan 8.280 nan 0.000 0.502 372 A N 0.605 123.178 122.820 -0.412 0.000 1.892 372 A HA -0.230 4.092 4.320 0.003 0.000 0.218 372 A C 2.307 179.610 177.584 -0.469 0.000 1.188 372 A CA 2.233 53.974 52.037 -0.493 0.000 0.631 372 A CB -1.298 17.287 19.000 -0.693 0.000 0.822 372 A HN 0.600 nan 8.150 nan 0.000 0.447 373 I N 0.692 120.936 120.570 -0.542 0.000 2.208 373 I HA -0.291 3.881 4.170 0.003 0.000 0.245 373 I C 2.866 178.848 176.117 -0.225 0.000 1.097 373 I CA 1.708 62.823 61.300 -0.309 0.000 1.363 373 I CB -0.266 37.590 38.000 -0.240 0.000 1.051 373 I HN 0.543 nan 8.210 nan 0.000 0.413 374 S N 0.420 115.945 115.700 -0.292 0.000 2.442 374 S HA -0.136 4.335 4.470 0.003 0.000 0.236 374 S C 1.794 176.230 174.600 -0.274 0.000 1.007 374 S CA 0.890 58.930 58.200 -0.267 0.000 0.965 374 S CB -0.115 62.906 63.200 -0.297 0.000 0.773 374 S HN 0.324 nan 8.310 nan 0.000 0.504 375 K N 0.643 120.845 120.400 -0.329 0.000 2.360 375 K HA 0.281 4.603 4.320 0.003 0.000 0.196 375 K C -0.377 176.166 176.600 -0.095 0.000 1.049 375 K CA 0.270 56.419 56.287 -0.230 0.000 1.049 375 K CB 0.205 32.534 32.500 -0.285 0.000 0.881 375 K HN 0.473 nan 8.250 nan 0.000 0.542 376 D N 0.621 120.982 120.400 -0.065 0.000 2.386 376 D HA 0.036 4.678 4.640 0.003 0.000 0.247 376 D C 0.704 177.041 176.300 0.061 0.000 1.336 376 D CA -0.158 53.859 54.000 0.028 0.000 0.976 376 D CB 1.180 42.038 40.800 0.096 0.000 1.257 376 D HN 0.004 nan 8.370 nan 0.000 0.570 377 T N -0.174 114.407 114.554 0.045 0.000 3.035 377 T HA 0.056 4.408 4.350 0.003 0.000 0.268 377 T C 1.695 176.448 174.700 0.089 0.000 1.109 377 T CA 0.774 62.905 62.100 0.051 0.000 1.119 377 T CB 0.060 68.944 68.868 0.027 0.000 0.900 377 T HN 0.318 nan 8.240 nan 0.000 0.503 378 G N -0.274 108.594 108.800 0.114 0.000 2.985 378 G HA2 0.159 4.121 3.960 0.003 0.000 0.209 378 G HA3 0.159 4.121 3.960 0.003 0.000 0.209 378 G C 0.890 175.901 174.900 0.185 0.000 1.165 378 G CA -0.243 44.939 45.100 0.138 0.000 0.776 378 G HN 0.477 nan 8.290 nan 0.000 0.541 379 F N 2.109 122.089 119.950 0.049 0.000 2.102 379 F HA -0.169 4.359 4.527 0.003 0.000 0.298 379 F C 2.578 178.421 175.800 0.072 0.000 1.105 379 F CA 2.080 60.103 58.000 0.038 0.000 1.239 379 F CB -0.071 38.925 39.000 -0.007 0.000 0.991 379 F HN 0.056 nan 8.300 nan 0.000 0.474 380 V N -1.924 118.111 119.914 0.202 0.000 2.809 380 V HA -0.104 4.018 4.120 0.003 0.000 0.256 380 V C 1.809 177.914 176.094 0.019 0.000 1.080 380 V CA 1.876 64.236 62.300 0.100 0.000 1.102 380 V CB -1.675 30.240 31.823 0.154 0.000 0.705 380 V HN 0.530 nan 8.190 nan 0.000 0.475 381 T N -3.949 110.629 114.554 0.041 0.000 3.060 381 T HA 0.178 4.530 4.350 0.003 0.000 0.249 381 T C 0.605 175.313 174.700 0.015 0.000 1.079 381 T CA -0.051 62.062 62.100 0.021 0.000 1.013 381 T CB -0.537 68.347 68.868 0.026 0.000 0.975 381 T HN 0.501 nan 8.240 nan 0.000 0.518 382 Y N 3.463 123.693 120.300 -0.116 0.000 2.537 382 Y HA 0.313 4.865 4.550 0.003 0.000 0.339 382 Y C 0.184 176.000 175.900 -0.141 0.000 1.066 382 Y CA -1.108 56.922 58.100 -0.118 0.000 1.357 382 Y CB 0.305 38.687 38.460 -0.130 0.000 1.175 382 Y HN -0.006 nan 8.280 nan 0.000 0.525 383 K N 5.662 125.938 120.400 -0.207 0.000 2.349 383 K HA 0.016 4.337 4.320 0.003 0.000 0.289 383 K C -0.091 176.543 176.600 0.058 0.000 1.064 383 K CA -0.459 55.777 56.287 -0.085 0.000 0.947 383 K CB 0.184 32.603 32.500 -0.134 0.000 1.007 383 K HN 0.663 nan 8.250 nan 0.000 0.478 384 N N 2.602 121.358 118.700 0.092 0.000 2.217 384 N HA -0.174 4.568 4.740 0.003 0.000 0.268 384 N C -1.312 174.329 175.510 0.219 0.000 1.290 384 N CA 0.425 53.556 53.050 0.134 0.000 0.831 384 N CB 0.284 38.771 38.487 -0.001 0.000 1.057 384 N HN 0.443 nan 8.380 nan 0.000 0.481 385 W N 7.464 128.795 121.300 0.052 0.000 2.424 385 W HA 0.529 5.191 4.660 0.003 0.000 0.318 385 W C -2.824 173.703 176.519 0.014 0.000 1.016 385 W CA -2.898 54.458 57.345 0.018 0.000 1.268 385 W CB 0.869 30.376 29.460 0.078 0.000 1.297 385 W HN 0.491 nan 8.180 nan 0.000 0.428 386 P HA 0.152 nan 4.420 nan 0.000 0.276 386 P C 0.815 178.106 177.300 -0.014 0.000 1.243 386 P CA 0.233 63.333 63.100 -0.001 0.000 0.768 386 P CB 0.759 32.280 31.700 -0.299 0.000 0.856 387 I N 0.105 120.637 120.570 -0.064 0.000 4.070 387 I HA 0.406 4.578 4.170 0.003 0.000 0.328 387 I C -0.409 175.823 176.117 0.191 0.000 1.298 387 I CA 0.072 61.293 61.300 -0.132 0.000 1.173 387 I CB 0.227 37.980 38.000 -0.412 0.000 1.051 387 I HN 0.117 nan 8.210 nan 0.000 0.409 388 Y N 2.886 123.265 120.300 0.131 0.000 2.521 388 Y HA 0.554 5.106 4.550 0.003 0.000 0.328 388 Y C -1.819 174.151 175.900 0.117 0.000 1.151 388 Y CA -1.343 56.816 58.100 0.099 0.000 1.054 388 Y CB 1.385 39.871 38.460 0.043 0.000 1.338 388 Y HN 0.211 nan 8.280 nan 0.000 0.453 389 K N 3.055 122.921 120.400 -0.890 0.000 2.527 389 K HA 0.752 5.074 4.320 0.003 0.000 0.260 389 K C -1.997 174.050 176.600 -0.922 0.000 0.937 389 K CA -0.822 55.028 56.287 -0.728 0.000 0.826 389 K CB 2.940 35.171 32.500 -0.448 0.000 1.359 389 K HN 0.549 nan 8.250 nan 0.000 0.434 390 D N -0.459 119.637 120.400 -0.507 0.000 2.837 390 D HA 0.230 4.872 4.640 0.003 0.000 0.294 390 D C -0.159 176.048 176.300 -0.156 0.000 1.158 390 D CA -0.540 53.293 54.000 -0.278 0.000 1.073 390 D CB 0.213 40.953 40.800 -0.101 0.000 1.419 390 D HN 0.422 nan 8.370 nan 0.000 0.584 391 D N -1.218 119.125 120.400 -0.096 0.000 2.263 391 D HA -0.043 4.599 4.640 0.003 0.000 0.208 391 D C 1.166 177.423 176.300 -0.072 0.000 0.971 391 D CA 2.060 56.009 54.000 -0.085 0.000 0.867 391 D CB -0.072 40.688 40.800 -0.066 0.000 0.929 391 D HN 0.591 nan 8.370 nan 0.000 0.492 392 T N -3.582 110.952 114.554 -0.033 0.000 3.209 392 T HA 0.230 4.582 4.350 0.003 0.000 0.295 392 T C 0.170 174.901 174.700 0.053 0.000 0.977 392 T CA -0.390 61.710 62.100 -0.001 0.000 0.922 392 T CB 0.509 69.396 68.868 0.032 0.000 1.152 392 T HN -0.204 nan 8.240 nan 0.000 0.527 393 T N 1.835 116.416 114.554 0.045 0.000 2.956 393 T HA 0.684 5.036 4.350 0.003 0.000 0.312 393 T C -1.564 173.192 174.700 0.093 0.000 1.151 393 T CA -0.626 61.556 62.100 0.137 0.000 1.024 393 T CB 2.247 71.285 68.868 0.283 0.000 1.140 393 T HN 0.368 nan 8.240 nan 0.000 0.473 394 I N 1.704 122.387 120.570 0.190 0.000 2.656 394 I HA 0.755 4.927 4.170 0.003 0.000 0.292 394 I C -1.370 174.917 176.117 0.283 0.000 1.144 394 I CA -0.867 60.561 61.300 0.213 0.000 1.038 394 I CB 1.458 39.589 38.000 0.219 0.000 1.244 394 I HN 0.865 nan 8.210 nan 0.000 0.420 395 A N 8.316 131.312 122.820 0.294 0.000 2.374 395 A HA 0.959 5.281 4.320 0.003 0.000 0.317 395 A C -0.829 176.852 177.584 0.161 0.000 1.094 395 A CA -0.652 51.527 52.037 0.236 0.000 0.765 395 A CB 1.841 20.987 19.000 0.244 0.000 1.268 395 A HN 0.765 nan 8.150 nan 0.000 0.438 396 M N 0.697 120.353 119.600 0.093 0.000 2.569 396 M HA 0.746 5.228 4.480 0.003 0.000 0.279 396 M C -0.894 175.394 176.300 -0.021 0.000 1.253 396 M CA -0.713 54.606 55.300 0.033 0.000 0.867 396 M CB 2.192 34.842 32.600 0.084 0.000 1.727 396 M HN 0.720 nan 8.290 nan 0.000 0.467 397 R N 1.614 122.086 120.500 -0.046 0.000 2.575 397 R HA 0.697 5.039 4.340 0.003 0.000 0.293 397 R C -1.970 174.339 176.300 0.015 0.000 0.983 397 R CA -0.579 55.479 56.100 -0.069 0.000 0.887 397 R CB 2.275 32.436 30.300 -0.232 0.000 1.184 397 R HN 0.928 nan 8.270 nan 0.000 0.445 398 K N 2.941 123.269 120.400 -0.120 0.000 2.581 398 K HA 0.541 4.863 4.320 0.003 0.000 0.249 398 K C -1.581 174.750 176.600 -0.448 0.000 0.966 398 K CA -0.173 55.925 56.287 -0.315 0.000 0.811 398 K CB 1.936 34.272 32.500 -0.274 0.000 1.223 398 K HN 0.930 nan 8.250 nan 0.000 0.438 399 G N 1.413 109.615 108.800 -0.997 0.000 2.375 399 G HA2 -0.084 3.878 3.960 0.003 0.000 0.663 399 G HA3 -0.084 3.878 3.960 0.003 0.000 0.663 399 G C -0.939 173.579 174.900 -0.637 0.000 1.391 399 G CA -1.056 43.766 45.100 -0.464 0.000 0.949 399 G HN 0.423 nan 8.290 nan 0.000 0.646 400 T N 2.127 116.597 114.554 -0.139 0.000 2.928 400 T HA 0.320 4.672 4.350 0.003 0.000 0.305 400 T C 0.387 175.075 174.700 -0.020 0.000 1.035 400 T CA 0.276 62.383 62.100 0.012 0.000 1.145 400 T CB 0.382 69.303 68.868 0.089 0.000 0.963 400 T HN 0.540 nan 8.240 nan 0.000 0.545 401 D N 2.015 122.436 120.400 0.035 0.000 2.658 401 D HA 0.218 4.860 4.640 0.003 0.000 0.230 401 D C 1.472 177.779 176.300 0.012 0.000 1.118 401 D CA 1.852 55.864 54.000 0.020 0.000 0.848 401 D CB 0.043 40.882 40.800 0.065 0.000 1.160 401 D HN 0.893 nan 8.370 nan 0.000 0.497 402 G N 1.585 110.384 108.800 -0.002 0.000 2.241 402 G HA2 -0.303 3.658 3.960 0.003 0.000 0.244 402 G HA3 -0.303 3.658 3.960 0.003 0.000 0.244 402 G C 0.940 175.834 174.900 -0.009 0.000 0.998 402 G CA 0.400 45.510 45.100 0.016 0.000 0.621 402 G HN 0.488 nan 8.290 nan 0.000 0.519 403 S N 1.072 116.769 115.700 -0.004 0.000 2.819 403 S HA 0.229 4.701 4.470 0.003 0.000 0.249 403 S C 0.602 175.278 174.600 0.127 0.000 1.030 403 S CA 0.249 58.450 58.200 0.002 0.000 1.052 403 S CB 0.563 63.810 63.200 0.077 0.000 1.017 403 S HN 0.853 nan 8.310 nan 0.000 0.576 404 Q N 1.668 121.506 119.800 0.064 0.000 2.352 404 Q HA 0.301 4.642 4.340 0.003 0.000 0.260 404 Q C -0.474 175.690 176.000 0.273 0.000 0.976 404 Q CA 0.158 55.993 55.803 0.053 0.000 0.881 404 Q CB 0.631 29.252 28.738 -0.196 0.000 1.235 404 Q HN 0.370 nan 8.270 nan 0.000 0.419 405 I N 2.323 123.072 120.570 0.299 0.000 2.342 405 I HA 0.201 4.373 4.170 0.003 0.000 0.291 405 I C -0.456 175.766 176.117 0.174 0.000 1.010 405 I CA -0.938 60.546 61.300 0.308 0.000 1.308 405 I CB 1.426 39.590 38.000 0.274 0.000 1.400 405 I HN 0.347 nan 8.210 nan 0.000 0.488 406 V N 5.677 125.717 119.914 0.210 0.000 2.357 406 V HA 0.329 4.450 4.120 0.003 0.000 0.284 406 V C 0.081 176.244 176.094 0.115 0.000 1.018 406 V CA -0.316 62.062 62.300 0.129 0.000 0.841 406 V CB 1.741 33.674 31.823 0.183 0.000 0.991 406 V HN 0.731 nan 8.190 nan 0.000 0.437 407 T N 6.513 121.117 114.554 0.083 0.000 2.797 407 T HA 0.708 5.059 4.350 0.003 0.000 0.279 407 T C -0.506 174.257 174.700 0.105 0.000 0.991 407 T CA -0.166 61.983 62.100 0.083 0.000 0.979 407 T CB 1.110 70.018 68.868 0.066 0.000 0.943 407 T HN 0.335 nan 8.240 nan 0.000 0.444 408 I N 3.977 124.608 120.570 0.102 0.000 2.389 408 I HA 0.452 4.624 4.170 0.003 0.000 0.288 408 I C -0.503 175.705 176.117 0.152 0.000 0.999 408 I CA -0.390 60.989 61.300 0.132 0.000 1.129 408 I CB 1.274 39.327 38.000 0.089 0.000 1.288 408 I HN 0.383 nan 8.210 nan 0.000 0.444 409 L N 4.448 125.807 121.223 0.226 0.000 2.342 409 L HA 0.743 5.085 4.340 0.003 0.000 0.271 409 L C 0.010 177.079 176.870 0.332 0.000 1.008 409 L CA -0.590 54.421 54.840 0.284 0.000 0.818 409 L CB 2.025 44.327 42.059 0.404 0.000 1.296 409 L HN 0.563 nan 8.230 nan 0.000 0.427 410 S N 0.427 116.344 115.700 0.361 0.000 2.536 410 S HA 0.396 4.868 4.470 0.003 0.000 0.287 410 S C -0.182 174.640 174.600 0.371 0.000 1.101 410 S CA -0.734 57.646 58.200 0.301 0.000 0.950 410 S CB 1.229 64.562 63.200 0.222 0.000 1.056 410 S HN 0.754 nan 8.310 nan 0.000 0.481 411 N N 3.021 121.833 118.700 0.187 0.000 2.273 411 N HA 0.178 4.920 4.740 0.003 0.000 0.231 411 N C 0.542 176.127 175.510 0.125 0.000 1.134 411 N CA -0.326 52.815 53.050 0.151 0.000 0.856 411 N CB 0.038 38.489 38.487 -0.061 0.000 1.068 411 N HN 0.512 nan 8.380 nan 0.000 0.510 412 K N 0.080 120.564 120.400 0.141 0.000 2.280 412 K HA 0.066 4.388 4.320 0.003 0.000 0.202 412 K C 0.762 177.433 176.600 0.119 0.000 1.047 412 K CA 0.754 57.112 56.287 0.120 0.000 0.942 412 K CB -0.352 32.236 32.500 0.146 0.000 0.739 412 K HN 0.453 nan 8.250 nan 0.000 0.457 413 G N -0.152 108.734 108.800 0.145 0.000 2.782 413 G HA2 -0.267 3.695 3.960 0.003 0.000 0.228 413 G HA3 -0.267 3.695 3.960 0.003 0.000 0.228 413 G C 0.508 175.476 174.900 0.113 0.000 1.372 413 G CA -0.292 44.890 45.100 0.136 0.000 0.862 413 G HN 0.208 nan 8.290 nan 0.000 0.547 414 A N -0.541 122.340 122.820 0.102 0.000 2.121 414 A HA 0.298 4.620 4.320 0.003 0.000 0.218 414 A C 2.540 180.168 177.584 0.074 0.000 1.154 414 A CA 2.756 54.844 52.037 0.084 0.000 0.679 414 A CB -0.518 18.530 19.000 0.080 0.000 0.795 414 A HN 2.323 nan 8.150 nan 0.000 0.458 415 S N -0.469 115.275 115.700 0.074 0.000 2.575 415 S HA 0.316 4.787 4.470 0.003 0.000 0.215 415 S C 1.114 175.756 174.600 0.070 0.000 0.966 415 S CA 0.269 58.507 58.200 0.063 0.000 0.911 415 S CB -0.711 62.521 63.200 0.054 0.000 0.780 415 S HN 0.728 nan 8.310 nan 0.000 0.514 416 G N 3.266 112.118 108.800 0.087 0.000 2.224 416 G HA2 0.216 4.178 3.960 0.003 0.000 0.239 416 G HA3 0.216 4.178 3.960 0.003 0.000 0.239 416 G C -0.117 174.856 174.900 0.121 0.000 1.240 416 G CA -0.078 45.089 45.100 0.111 0.000 0.896 416 G HN 0.612 nan 8.290 nan 0.000 0.496 417 D N 1.010 121.488 120.400 0.131 0.000 2.382 417 D HA 0.226 4.868 4.640 0.003 0.000 0.240 417 D C 0.537 176.979 176.300 0.237 0.000 1.146 417 D CA -0.303 53.780 54.000 0.138 0.000 0.897 417 D CB 0.859 41.713 40.800 0.090 0.000 1.197 417 D HN 0.315 nan 8.370 nan 0.000 0.432 418 S N 0.474 116.280 115.700 0.176 0.000 2.562 418 S HA 0.604 5.076 4.470 0.003 0.000 0.275 418 S C -0.376 174.379 174.600 0.258 0.000 1.281 418 S CA -0.712 57.588 58.200 0.167 0.000 1.045 418 S CB 0.330 63.570 63.200 0.066 0.000 0.962 418 S HN 0.718 nan 8.310 nan 0.000 0.503 419 Y N -1.945 118.365 120.300 0.016 0.000 2.814 419 Y HA 0.641 5.193 4.550 0.003 0.000 0.348 419 Y C -1.416 174.490 175.900 0.010 0.000 1.245 419 Y CA -1.172 56.936 58.100 0.014 0.000 1.086 419 Y CB 0.602 39.072 38.460 0.018 0.000 1.373 419 Y HN 0.496 nan 8.280 nan 0.000 0.451 420 T N 3.259 117.833 114.554 0.034 0.000 2.809 420 T HA 0.487 4.839 4.350 0.003 0.000 0.284 420 T C -1.369 173.324 174.700 -0.012 0.000 0.992 420 T CA -0.447 61.602 62.100 -0.086 0.000 0.957 420 T CB 0.972 69.829 68.868 -0.018 0.000 0.942 420 T HN 0.767 nan 8.240 nan 0.000 0.439 421 L N 3.797 124.942 121.223 -0.131 0.000 2.290 421 L HA 0.564 4.906 4.340 0.003 0.000 0.284 421 L C 0.377 177.201 176.870 -0.077 0.000 1.078 421 L CA 0.142 54.960 54.840 -0.037 0.000 0.815 421 L CB 1.247 43.262 42.059 -0.073 0.000 1.162 421 L HN 0.540 nan 8.230 nan 0.000 0.435 422 S N 5.713 121.371 115.700 -0.070 0.000 2.411 422 S HA 0.376 4.848 4.470 0.003 0.000 0.304 422 S C -0.524 173.975 174.600 -0.167 0.000 1.098 422 S CA -0.652 57.496 58.200 -0.086 0.000 1.068 422 S CB -0.324 62.847 63.200 -0.047 0.000 1.032 422 S HN 0.589 nan 8.310 nan 0.000 0.511 423 L N 6.606 127.733 121.223 -0.160 0.000 2.255 423 L HA 0.548 4.890 4.340 0.003 0.000 0.289 423 L C 0.106 176.897 176.870 -0.131 0.000 1.046 423 L CA 0.100 54.806 54.840 -0.222 0.000 0.816 423 L CB 1.151 43.112 42.059 -0.162 0.000 1.197 423 L HN 0.644 nan 8.230 nan 0.000 0.427 424 S N 2.754 118.372 115.700 -0.137 0.000 2.578 424 S HA 0.807 5.279 4.470 0.003 0.000 0.283 424 S C 0.787 175.350 174.600 -0.061 0.000 1.195 424 S CA -0.004 58.158 58.200 -0.062 0.000 1.050 424 S CB 1.583 64.768 63.200 -0.026 0.000 1.012 424 S HN 1.581 nan 8.310 nan 0.000 0.511 425 G N 0.656 109.417 108.800 -0.065 0.000 2.176 425 G HA2 -0.130 3.832 3.960 0.003 0.000 0.232 425 G HA3 -0.130 3.832 3.960 0.003 0.000 0.232 425 G C 0.829 175.580 174.900 -0.248 0.000 0.986 425 G CA 0.076 45.102 45.100 -0.124 0.000 0.643 425 G HN 1.499 nan 8.290 nan 0.000 0.522 426 A N 0.071 122.776 122.820 -0.192 0.000 2.066 426 A HA 0.495 4.816 4.320 0.003 0.000 0.218 426 A C 2.813 180.130 177.584 -0.446 0.000 1.157 426 A CA 2.222 54.087 52.037 -0.286 0.000 0.670 426 A CB -0.587 18.357 19.000 -0.094 0.000 0.804 426 A HN 2.472 nan 8.150 nan 0.000 0.453 427 G N -2.689 105.958 108.800 -0.255 0.000 2.148 427 G HA2 -0.291 3.671 3.960 0.003 0.000 0.254 427 G HA3 -0.291 3.671 3.960 0.003 0.000 0.254 427 G C -0.015 174.762 174.900 -0.205 0.000 0.981 427 G CA 0.458 45.442 45.100 -0.194 0.000 0.670 427 G HN 0.444 nan 8.290 nan 0.000 0.528 428 Y N 1.245 121.529 120.300 -0.026 0.000 2.300 428 Y HA 0.498 5.050 4.550 0.003 0.000 0.328 428 Y C 1.582 177.469 175.900 -0.022 0.000 1.270 428 Y CA 0.079 58.160 58.100 -0.031 0.000 1.352 428 Y CB 0.635 39.068 38.460 -0.044 0.000 1.286 428 Y HN 0.270 nan 8.280 nan 0.000 0.536 429 T N -0.482 114.170 114.554 0.163 0.000 2.869 429 T HA 0.586 4.938 4.350 0.003 0.000 0.295 429 T C 0.205 174.940 174.700 0.058 0.000 0.987 429 T CA -0.883 61.265 62.100 0.079 0.000 1.109 429 T CB 0.649 69.548 68.868 0.051 0.000 0.932 429 T HN 0.890 nan 8.240 nan 0.000 0.518 430 A N 2.315 125.159 122.820 0.040 0.000 2.608 430 A HA 0.414 4.736 4.320 0.003 0.000 0.239 430 A C 1.774 179.364 177.584 0.009 0.000 1.018 430 A CA 0.383 52.434 52.037 0.023 0.000 0.766 430 A CB -1.421 17.589 19.000 0.017 0.000 0.928 430 A HN 2.473 nan 8.150 nan 0.000 0.512 431 G N 0.993 109.792 108.800 -0.003 0.000 2.168 431 G HA2 -0.301 3.661 3.960 0.003 0.000 0.263 431 G HA3 -0.301 3.661 3.960 0.003 0.000 0.263 431 G C 0.347 175.229 174.900 -0.030 0.000 0.977 431 G CA 0.752 45.842 45.100 -0.017 0.000 0.659 431 G HN 1.239 nan 8.290 nan 0.000 0.533 432 Q N 0.204 119.985 119.800 -0.033 0.000 2.332 432 Q HA 0.381 4.723 4.340 0.003 0.000 0.263 432 Q C 0.482 176.414 176.000 -0.114 0.000 0.979 432 Q CA -0.158 55.605 55.803 -0.066 0.000 0.885 432 Q CB 0.358 29.060 28.738 -0.059 0.000 1.218 432 Q HN 0.516 nan 8.270 nan 0.000 0.405 433 Q N 3.989 123.719 119.800 -0.117 0.000 2.279 433 Q HA 0.357 4.699 4.340 0.003 0.000 0.256 433 Q C -1.368 174.519 176.000 -0.189 0.000 0.937 433 Q CA -0.296 55.430 55.803 -0.129 0.000 0.933 433 Q CB 0.598 29.281 28.738 -0.091 0.000 1.189 433 Q HN 0.598 nan 8.270 nan 0.000 0.417 434 L N 2.397 123.490 121.223 -0.217 0.000 2.330 434 L HA 0.559 4.901 4.340 0.003 0.000 0.271 434 L C -0.190 176.595 176.870 -0.141 0.000 1.013 434 L CA -0.933 53.754 54.840 -0.254 0.000 0.816 434 L CB 2.174 44.003 42.059 -0.383 0.000 1.287 434 L HN 0.543 nan 8.230 nan 0.000 0.435 435 T N 0.656 115.155 114.554 -0.092 0.000 2.767 435 T HA 0.172 4.524 4.350 0.003 0.000 0.284 435 T C -0.261 174.420 174.700 -0.032 0.000 0.973 435 T CA -0.413 61.657 62.100 -0.050 0.000 0.996 435 T CB 1.361 70.215 68.868 -0.023 0.000 0.927 435 T HN 0.371 nan 8.240 nan 0.000 0.456 436 E N 3.375 123.551 120.200 -0.040 0.000 2.052 436 E HA 0.120 4.472 4.350 0.003 0.000 0.283 436 E C 1.025 177.605 176.600 -0.033 0.000 1.071 436 E CA -0.377 56.005 56.400 -0.030 0.000 0.851 436 E CB 0.798 30.477 29.700 -0.036 0.000 1.066 436 E HN 0.549 nan 8.360 nan 0.000 0.396 437 V N 3.174 123.070 119.914 -0.031 0.000 3.541 437 V HA -0.019 4.103 4.120 0.003 0.000 0.267 437 V C 1.553 177.609 176.094 -0.062 0.000 1.213 437 V CA 0.212 62.479 62.300 -0.056 0.000 1.149 437 V CB -0.419 31.356 31.823 -0.081 0.000 0.822 437 V HN 0.481 nan 8.190 nan 0.000 0.462 438 I N 2.397 122.938 120.570 -0.049 0.000 2.296 438 I HA 0.137 4.309 4.170 0.003 0.000 0.242 438 I C 2.478 178.571 176.117 -0.041 0.000 1.087 438 I CA 1.899 63.170 61.300 -0.047 0.000 1.393 438 I CB -1.603 36.373 38.000 -0.039 0.000 1.093 438 I HN 0.464 nan 8.210 nan 0.000 0.421 439 G N -1.088 107.691 108.800 -0.036 0.000 3.088 439 G HA2 0.020 3.982 3.960 0.003 0.000 0.217 439 G HA3 0.020 3.982 3.960 0.003 0.000 0.217 439 G C 0.722 175.601 174.900 -0.035 0.000 1.159 439 G CA 0.235 45.316 45.100 -0.032 0.000 0.760 439 G HN 0.450 nan 8.290 nan 0.000 0.550 440 c N 0.779 119.354 118.600 -0.042 0.000 3.873 440 c HA -0.100 4.472 4.570 0.003 0.000 0.302 440 c C 0.815 174.880 174.090 -0.041 0.000 1.266 440 c CA 0.579 56.882 56.329 -0.045 0.000 2.185 440 c CB -2.948 39.534 42.510 -0.047 0.000 1.380 440 c HN 0.459 nan 8.230 nan 0.000 0.623 441 T N 0.332 114.861 114.554 -0.041 0.000 2.916 441 T HA 0.814 5.166 4.350 0.003 0.000 0.292 441 T C 0.174 174.846 174.700 -0.047 0.000 1.064 441 T CA 0.413 62.488 62.100 -0.041 0.000 1.011 441 T CB 1.793 70.637 68.868 -0.039 0.000 1.152 441 T HN 0.621 nan 8.240 nan 0.000 0.510 442 T N -0.348 114.176 114.554 -0.049 0.000 2.885 442 T HA 0.788 5.140 4.350 0.003 0.000 0.285 442 T C -0.374 174.287 174.700 -0.064 0.000 1.019 442 T CA -0.759 61.305 62.100 -0.059 0.000 1.010 442 T CB 1.174 70.008 68.868 -0.056 0.000 1.022 442 T HN 0.633 nan 8.240 nan 0.000 0.466 443 V N -0.809 119.056 119.914 -0.081 0.000 2.876 443 V HA 0.864 4.985 4.120 0.003 0.000 0.312 443 V C -0.510 175.525 176.094 -0.098 0.000 1.085 443 V CA -0.768 61.482 62.300 -0.084 0.000 0.945 443 V CB 1.822 33.591 31.823 -0.090 0.000 1.017 443 V HN 1.020 nan 8.190 nan 0.000 0.428 444 T N 3.016 117.523 114.554 -0.079 0.000 2.786 444 T HA 0.552 4.904 4.350 0.003 0.000 0.283 444 T C -0.137 174.525 174.700 -0.063 0.000 0.992 444 T CA -0.344 61.711 62.100 -0.075 0.000 0.954 444 T CB 1.459 70.294 68.868 -0.054 0.000 0.934 444 T HN 0.749 nan 8.240 nan 0.000 0.440 445 V N 3.356 123.230 119.914 -0.066 0.000 2.763 445 V HA 0.313 4.434 4.120 0.003 0.000 0.306 445 V C 1.503 177.588 176.094 -0.015 0.000 1.059 445 V CA -0.223 62.060 62.300 -0.029 0.000 1.138 445 V CB 0.453 32.279 31.823 0.005 0.000 0.940 445 V HN 1.027 nan 8.190 nan 0.000 0.489 446 G N 2.858 111.654 108.800 -0.007 0.000 2.699 446 G HA2 0.205 4.167 3.960 0.003 0.000 0.246 446 G HA3 0.205 4.167 3.960 0.003 0.000 0.246 446 G C 1.104 176.004 174.900 0.001 0.000 1.219 446 G CA 0.218 45.314 45.100 -0.006 0.000 0.866 446 G HN 1.036 nan 8.290 nan 0.000 0.572 447 S N -0.998 114.702 115.700 -0.000 0.000 2.496 447 S HA -0.082 4.390 4.470 0.003 0.000 0.224 447 S C 1.375 175.979 174.600 0.007 0.000 0.996 447 S CA 1.155 59.357 58.200 0.003 0.000 0.927 447 S CB 0.043 63.243 63.200 0.001 0.000 0.774 447 S HN 0.649 nan 8.310 nan 0.000 0.524 448 D N 0.714 121.118 120.400 0.007 0.000 2.349 448 D HA 0.211 4.852 4.640 0.003 0.000 0.224 448 D C 1.465 177.772 176.300 0.013 0.000 1.029 448 D CA 0.579 54.585 54.000 0.009 0.000 0.879 448 D CB -0.852 39.951 40.800 0.006 0.000 0.906 448 D HN 0.544 nan 8.370 nan 0.000 0.528 449 G N 0.079 108.889 108.800 0.016 0.000 2.189 449 G HA2 -0.309 3.653 3.960 0.003 0.000 0.267 449 G HA3 -0.309 3.653 3.960 0.003 0.000 0.267 449 G C 0.122 175.036 174.900 0.024 0.000 0.975 449 G CA 0.073 45.189 45.100 0.026 0.000 0.644 449 G HN 0.418 nan 8.290 nan 0.000 0.537 450 N N -0.246 118.460 118.700 0.009 0.000 2.513 450 N HA 0.483 5.225 4.740 0.003 0.000 0.274 450 N C 0.145 175.655 175.510 -0.000 0.000 1.189 450 N CA -0.068 52.980 53.050 -0.004 0.000 0.975 450 N CB 1.716 40.191 38.487 -0.019 0.000 1.157 450 N HN 0.118 nan 8.380 nan 0.000 0.465 451 V N 3.027 122.937 119.914 -0.006 0.000 2.370 451 V HA 0.307 4.429 4.120 0.003 0.000 0.283 451 V C -2.078 173.992 176.094 -0.039 0.000 1.023 451 V CA -1.571 60.723 62.300 -0.010 0.000 0.857 451 V CB 1.477 33.312 31.823 0.022 0.000 0.985 451 V HN 0.562 nan 8.190 nan 0.000 0.443 452 P HA 0.219 nan 4.420 nan 0.000 0.280 452 P C -0.582 176.680 177.300 -0.064 0.000 1.386 452 P CA -0.093 62.977 63.100 -0.049 0.000 0.899 452 P CB 1.019 32.696 31.700 -0.038 0.000 1.098 453 V N 7.114 126.979 119.914 -0.082 0.000 2.348 453 V HA 0.238 4.360 4.120 0.003 0.000 0.270 453 V C -2.039 173.969 176.094 -0.144 0.000 1.037 453 V CA -2.116 60.126 62.300 -0.097 0.000 0.872 453 V CB 1.093 32.864 31.823 -0.088 0.000 1.002 453 V HN 0.383 nan 8.190 nan 0.000 0.464 454 P HA 0.274 nan 4.420 nan 0.000 0.276 454 P C -0.534 176.644 177.300 -0.204 0.000 1.243 454 P CA -0.040 62.967 63.100 -0.154 0.000 0.768 454 P CB 0.437 32.081 31.700 -0.093 0.000 0.856 455 M N 2.776 122.165 119.600 -0.352 0.000 2.364 455 M HA 0.762 5.244 4.480 0.003 0.000 0.334 455 M C -0.209 175.964 176.300 -0.211 0.000 1.107 455 M CA -0.671 54.395 55.300 -0.390 0.000 0.988 455 M CB 1.767 33.810 32.600 -0.927 0.000 1.673 455 M HN 0.378 nan 8.290 nan 0.000 0.441 456 A N 1.061 123.837 122.820 -0.072 0.000 2.582 456 A HA 0.616 4.937 4.320 0.003 0.000 0.297 456 A C 0.374 177.979 177.584 0.035 0.000 1.059 456 A CA -0.104 51.937 52.037 0.006 0.000 0.705 456 A CB 0.739 19.735 19.000 -0.005 0.000 1.279 456 A HN 1.259 nan 8.150 nan 0.000 0.404 457 G N 0.668 109.505 108.800 0.061 0.000 2.361 457 G HA2 0.149 4.110 3.960 0.003 0.000 0.294 457 G HA3 0.149 4.110 3.960 0.003 0.000 0.294 457 G C 1.829 176.776 174.900 0.078 0.000 1.004 457 G CA 1.581 46.721 45.100 0.065 0.000 0.870 457 G HN 2.930 nan 8.290 nan 0.000 0.510 458 G N -2.257 106.604 108.800 0.101 0.000 2.321 458 G HA2 -0.095 3.867 3.960 0.003 0.000 0.287 458 G HA3 -0.095 3.867 3.960 0.003 0.000 0.287 458 G C 0.356 175.316 174.900 0.101 0.000 1.018 458 G CA 0.621 45.794 45.100 0.122 0.000 0.855 458 G HN 1.323 nan 8.290 nan 0.000 0.507 459 L N 1.336 122.597 121.223 0.063 0.000 2.375 459 L HA 0.563 4.905 4.340 0.003 0.000 0.271 459 L C -1.337 175.556 176.870 0.037 0.000 1.107 459 L CA -2.364 52.499 54.840 0.040 0.000 0.806 459 L CB 0.830 42.900 42.059 0.017 0.000 1.146 459 L HN 0.006 nan 8.230 nan 0.000 0.447 460 P HA 0.258 nan 4.420 nan 0.000 0.278 460 P C -1.161 176.147 177.300 0.012 0.000 1.238 460 P CA -0.538 62.577 63.100 0.026 0.000 0.794 460 P CB 0.865 32.562 31.700 -0.005 0.000 0.955 461 R N 1.456 121.969 120.500 0.022 0.000 2.599 461 R HA 0.609 4.951 4.340 0.003 0.000 0.295 461 R C -1.017 175.297 176.300 0.022 0.000 0.963 461 R CA -1.053 55.052 56.100 0.008 0.000 0.883 461 R CB 1.549 31.849 30.300 -0.000 0.000 1.171 461 R HN 0.243 nan 8.270 nan 0.000 0.450 462 V N 4.888 124.809 119.914 0.013 0.000 2.447 462 V HA 0.404 4.526 4.120 0.003 0.000 0.292 462 V C -0.101 176.018 176.094 0.041 0.000 1.021 462 V CA -0.702 61.615 62.300 0.029 0.000 0.850 462 V CB 1.838 33.662 31.823 0.002 0.000 1.005 462 V HN 0.502 nan 8.190 nan 0.000 0.426 463 L N 5.040 126.313 121.223 0.083 0.000 2.325 463 L HA 0.679 5.021 4.340 0.003 0.000 0.279 463 L C -0.902 176.094 176.870 0.209 0.000 1.054 463 L CA -0.639 54.253 54.840 0.086 0.000 0.804 463 L CB 1.447 43.546 42.059 0.067 0.000 1.200 463 L HN 0.621 nan 8.230 nan 0.000 0.436 464 Y N 3.207 123.477 120.300 -0.049 0.000 2.558 464 Y HA 0.395 4.947 4.550 0.003 0.000 0.333 464 Y C -2.684 173.148 175.900 -0.113 0.000 1.125 464 Y CA -2.338 55.756 58.100 -0.009 0.000 1.039 464 Y CB 2.437 40.901 38.460 0.007 0.000 1.331 464 Y HN 0.328 nan 8.280 nan 0.000 0.456 465 P HA 0.118 nan 4.420 nan 0.000 0.266 465 P C 0.299 177.453 177.300 -0.245 0.000 1.215 465 P CA 0.581 63.443 63.100 -0.397 0.000 0.763 465 P CB 0.896 32.364 31.700 -0.388 0.000 0.806 466 T N 2.406 116.872 114.554 -0.146 0.000 2.788 466 T HA -0.198 4.153 4.350 0.003 0.000 0.268 466 T C 1.544 176.213 174.700 -0.053 0.000 1.044 466 T CA 1.614 63.672 62.100 -0.071 0.000 1.139 466 T CB -0.417 68.407 68.868 -0.073 0.000 0.867 466 T HN 0.596 nan 8.240 nan 0.000 0.454 467 E N 1.538 121.694 120.200 -0.072 0.000 2.118 467 E HA -0.205 4.147 4.350 0.003 0.000 0.195 467 E C 1.812 178.405 176.600 -0.011 0.000 0.992 467 E CA 0.942 57.316 56.400 -0.043 0.000 0.804 467 E CB -0.229 29.441 29.700 -0.049 0.000 0.741 467 E HN 0.270 nan 8.360 nan 0.000 0.458 468 K N 0.616 120.991 120.400 -0.040 0.000 2.362 468 K HA 0.023 4.344 4.320 0.003 0.000 0.200 468 K C 2.050 178.830 176.600 0.300 0.000 1.046 468 K CA 0.468 56.794 56.287 0.063 0.000 0.952 468 K CB -0.035 32.372 32.500 -0.154 0.000 0.753 468 K HN 0.327 nan 8.250 nan 0.000 0.466 469 L N 1.064 122.392 121.223 0.174 0.000 2.554 469 L HA 0.074 4.416 4.340 0.003 0.000 0.226 469 L C 0.767 177.626 176.870 -0.020 0.000 1.137 469 L CA -0.359 54.507 54.840 0.043 0.000 0.863 469 L CB -0.265 41.782 42.059 -0.020 0.000 0.985 469 L HN -0.050 nan 8.230 nan 0.000 0.451 470 A N 0.118 122.966 122.820 0.046 0.000 2.566 470 A HA 0.328 4.650 4.320 0.003 0.000 0.245 470 A C 1.431 179.041 177.584 0.045 0.000 1.056 470 A CA 0.883 52.936 52.037 0.026 0.000 0.757 470 A CB -0.281 18.737 19.000 0.031 0.000 0.979 470 A HN 0.590 nan 8.150 nan 0.000 0.508 471 G N 1.499 110.303 108.800 0.005 0.000 2.268 471 G HA2 -0.212 3.750 3.960 0.003 0.000 0.240 471 G HA3 -0.212 3.750 3.960 0.003 0.000 0.240 471 G C 0.862 175.757 174.900 -0.008 0.000 1.010 471 G CA 0.900 46.011 45.100 0.018 0.000 0.618 471 G HN 2.234 nan 8.290 nan 0.000 0.516 472 S N -0.065 115.581 115.700 -0.090 0.000 2.608 472 S HA 0.577 5.049 4.470 0.003 0.000 0.261 472 S C 0.749 175.242 174.600 -0.179 0.000 1.314 472 S CA 0.507 58.576 58.200 -0.219 0.000 0.992 472 S CB 1.289 64.022 63.200 -0.778 0.000 0.935 472 S HN 0.337 nan 8.310 nan 0.000 0.564 473 K N 0.363 120.659 120.400 -0.173 0.000 2.500 473 K HA 0.348 4.670 4.320 0.003 0.000 0.206 473 K C -0.579 175.929 176.600 -0.153 0.000 1.034 473 K CA 0.001 56.212 56.287 -0.128 0.000 1.179 473 K CB -0.256 32.192 32.500 -0.087 0.000 0.884 473 K HN 0.574 nan 8.250 nan 0.000 0.493 474 I N 0.487 120.925 120.570 -0.221 0.000 2.331 474 I HA 0.029 4.201 4.170 0.003 0.000 0.292 474 I C 0.506 176.532 176.117 -0.152 0.000 0.998 474 I CA -0.492 60.684 61.300 -0.208 0.000 1.267 474 I CB 1.245 39.066 38.000 -0.298 0.000 1.386 474 I HN 0.247 nan 8.210 nan 0.000 0.476 475 c N 4.342 122.874 118.600 -0.113 0.000 4.350 475 c HA -0.168 4.404 4.570 0.003 0.000 0.302 475 c C 1.299 175.344 174.090 -0.076 0.000 1.390 475 c CA 0.081 56.359 56.329 -0.085 0.000 2.016 475 c CB -3.179 39.283 42.510 -0.081 0.000 1.271 475 c HN 0.923 nan 8.230 nan 0.000 0.760 476 S N 0.000 115.655 115.700 -0.074 0.000 2.498 476 S HA 0.000 4.472 4.470 0.003 0.000 0.327 476 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 476 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 476 S HN 0.000 nan 8.310 nan 0.000 0.517