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 1rwi_1_B DATA FIRST_RESID 12 DATA SEQUENCE QTVLPFTGID FRLSPSGVAV DSAGNVYVTS EGMYGRVVKL AXXXXXTTVL DATA SEQUENCE PFNGLYQPQG LAVDGAGTVY VTDFNNRVVT LAAGSNNQTV LPFDGLNYPE DATA SEQUENCE GLAVDTQGAV YVADRGNNRV VKLAAGSKTQ TVLPFTGLND PDGVAVDNSG DATA SEQUENCE NVYVTDTDNN RVVKLEAESN NQVVLPFTDI TAPWGIAVDE AGTVYVTEHN DATA SEQUENCE TNQVVKLLAG STTSTVLPFT GLNTPLAVAV DSDRTVYVAD RGNDRVVKLT DATA SEQUENCE SLEHHHHHH 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.003 176.000 0.005 0.000 1.003 12 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 12 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 13 T N 2.343 116.909 114.554 0.020 0.000 2.881 13 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 13 T C -0.769 173.967 174.700 0.060 0.000 1.000 13 T CA -0.462 61.654 62.100 0.027 0.000 0.978 13 T CB 1.527 70.397 68.868 0.003 0.000 0.997 13 T HN 0.356 nan 8.240 nan 0.000 0.443 14 V N 4.426 124.377 119.914 0.061 0.000 2.432 14 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 14 V C 0.112 176.257 176.094 0.084 0.000 1.046 14 V CA -0.805 61.544 62.300 0.082 0.000 0.945 14 V CB 0.435 32.298 31.823 0.067 0.000 0.992 14 V HN 0.638 nan 8.190 nan 0.000 0.471 15 L N 8.733 130.036 121.223 0.135 0.000 2.453 15 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 15 L C -1.637 175.275 176.870 0.069 0.000 1.182 15 L CA -1.359 53.544 54.840 0.105 0.000 0.858 15 L CB 0.145 42.327 42.059 0.205 0.000 1.120 15 L HN 0.500 nan 8.230 nan 0.000 0.474 16 P HA 0.113 nan 4.420 nan 0.000 0.247 16 P C -0.700 176.498 177.300 -0.170 0.000 1.756 16 P CA -0.140 62.916 63.100 -0.074 0.000 1.117 16 P CB -0.392 31.254 31.700 -0.090 0.000 1.869 17 F N 1.492 121.422 119.950 -0.033 0.000 2.605 17 F HA 0.229 4.757 4.527 0.001 0.000 0.352 17 F C 1.080 176.830 175.800 -0.084 0.000 1.236 17 F CA 0.450 58.418 58.000 -0.053 0.000 1.267 17 F CB 0.370 39.342 39.000 -0.047 0.000 1.632 17 F HN 0.047 nan 8.300 nan 0.000 0.639 18 T N 0.181 114.735 114.554 0.000 0.000 2.924 18 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 18 T C 0.363 175.029 174.700 -0.056 0.000 1.045 18 T CA -0.217 61.863 62.100 -0.034 0.000 1.015 18 T CB 1.728 70.574 68.868 -0.037 0.000 1.103 18 T HN 0.648 nan 8.240 nan 0.000 0.496 19 G N 1.864 110.622 108.800 -0.069 0.000 2.255 19 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.239 19 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.239 19 G C -0.145 174.700 174.900 -0.091 0.000 1.083 19 G CA 0.181 45.243 45.100 -0.064 0.000 0.826 19 G HN 0.974 nan 8.290 nan 0.000 0.493 20 I N -4.030 116.434 120.570 -0.176 0.000 2.769 20 I HA 0.672 4.842 4.170 -0.000 0.000 0.298 20 I C 0.592 176.513 176.117 -0.325 0.000 1.128 20 I CA -1.165 59.938 61.300 -0.329 0.000 1.031 20 I CB 1.588 39.134 38.000 -0.756 0.000 1.235 20 I HN -0.042 nan 8.210 nan 0.000 0.423 21 D N 3.398 123.682 120.400 -0.193 0.000 2.183 21 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 21 D C 0.299 176.566 176.300 -0.055 0.000 0.969 21 D CA 1.114 55.084 54.000 -0.051 0.000 0.842 21 D CB -0.218 40.627 40.800 0.075 0.000 0.957 21 D HN 0.527 nan 8.370 nan 0.000 0.484 22 F N -0.542 119.392 119.950 -0.026 0.000 2.440 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 22 F C 0.526 176.314 175.800 -0.022 0.000 1.070 22 F CA -1.884 56.097 58.000 -0.032 0.000 1.011 22 F CB 0.742 39.714 39.000 -0.046 0.000 1.226 22 F HN -0.398 nan 8.300 nan 0.000 0.491 23 R N 2.011 122.606 120.500 0.159 0.000 2.489 23 R HA 0.104 4.444 4.340 -0.000 0.000 0.287 23 R C 0.996 177.378 176.300 0.137 0.000 1.053 23 R CA -0.304 55.839 56.100 0.072 0.000 1.036 23 R CB 0.714 31.049 30.300 0.059 0.000 0.966 23 R HN 0.976 nan 8.270 nan 0.000 0.432 24 L N 3.161 124.393 121.223 0.015 0.000 2.046 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 24 L C 0.423 177.298 176.870 0.008 0.000 1.077 24 L CA 1.665 56.509 54.840 0.007 0.000 0.747 24 L CB -0.191 41.798 42.059 -0.116 0.000 0.896 24 L HN 0.844 nan 8.230 nan 0.000 0.432 25 S N 0.326 116.009 115.700 -0.027 0.000 3.447 25 S HA -0.106 4.364 4.470 -0.000 0.000 0.371 25 S C -2.298 172.240 174.600 -0.104 0.000 0.951 25 S CA 0.407 58.574 58.200 -0.056 0.000 1.269 25 S CB -1.953 61.229 63.200 -0.031 0.000 0.919 25 S HN 0.503 nan 8.310 nan 0.000 0.516 26 P HA 0.218 nan 4.420 nan 0.000 0.271 26 P C 0.556 177.747 177.300 -0.181 0.000 1.220 26 P CA -0.142 62.855 63.100 -0.172 0.000 0.768 26 P CB 1.224 32.807 31.700 -0.194 0.000 0.848 27 S N 1.533 117.114 115.700 -0.198 0.000 2.632 27 S HA 0.466 4.936 4.470 -0.000 0.000 0.237 27 S C 0.649 175.118 174.600 -0.218 0.000 1.037 27 S CA -0.040 58.016 58.200 -0.240 0.000 1.009 27 S CB 0.156 63.187 63.200 -0.283 0.000 0.974 27 S HN 0.652 nan 8.310 nan 0.000 0.544 28 G N 0.291 108.989 108.800 -0.171 0.000 2.703 28 G HA2 0.577 4.537 3.960 -0.000 0.000 0.294 28 G HA3 0.577 4.537 3.960 -0.000 0.000 0.294 28 G C -2.137 172.708 174.900 -0.092 0.000 1.451 28 G CA -0.473 44.549 45.100 -0.131 0.000 0.869 28 G HN 0.633 nan 8.290 nan 0.000 0.516 29 V N -0.031 119.849 119.914 -0.057 0.000 2.888 29 V HA 0.943 5.063 4.120 -0.000 0.000 0.309 29 V C -0.729 175.357 176.094 -0.014 0.000 1.114 29 V CA 0.173 62.458 62.300 -0.024 0.000 0.940 29 V CB 1.725 33.540 31.823 -0.014 0.000 1.021 29 V HN 2.115 nan 8.190 nan 0.000 0.426 30 A N 4.798 127.628 122.820 0.017 0.000 2.594 30 A HA 0.918 5.238 4.320 -0.000 0.000 0.295 30 A C -1.779 175.829 177.584 0.040 0.000 1.071 30 A CA -0.524 51.517 52.037 0.008 0.000 0.685 30 A CB 2.283 21.284 19.000 0.001 0.000 1.285 30 A HN 1.275 nan 8.150 nan 0.000 0.405 31 V N 2.562 122.454 119.914 -0.036 0.000 2.577 31 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 31 V C -0.783 175.333 176.094 0.037 0.000 1.042 31 V CA -0.668 61.599 62.300 -0.056 0.000 0.872 31 V CB 1.760 33.379 31.823 -0.340 0.000 0.998 31 V HN 1.106 nan 8.190 nan 0.000 0.423 32 D N 2.544 123.030 120.400 0.144 0.000 2.506 32 D HA 0.290 4.930 4.640 -0.000 0.000 0.272 32 D C 1.274 177.613 176.300 0.066 0.000 1.214 32 D CA -0.358 53.712 54.000 0.116 0.000 1.067 32 D CB 0.877 41.803 40.800 0.210 0.000 1.117 32 D HN 0.209 nan 8.370 nan 0.000 0.578 33 S N -0.721 115.014 115.700 0.058 0.000 2.389 33 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 33 S C 1.697 176.327 174.600 0.051 0.000 1.052 33 S CA 1.922 60.149 58.200 0.046 0.000 1.053 33 S CB -0.646 62.586 63.200 0.054 0.000 0.886 33 S HN 0.696 nan 8.310 nan 0.000 0.456 34 A N -0.329 122.526 122.820 0.059 0.000 2.307 34 A HA 0.527 4.847 4.320 -0.000 0.000 0.218 34 A C 1.533 179.137 177.584 0.034 0.000 1.228 34 A CA 0.749 52.815 52.037 0.048 0.000 0.857 34 A CB -0.712 18.315 19.000 0.045 0.000 0.897 34 A HN 0.947 nan 8.150 nan 0.000 0.495 35 G N -0.065 108.754 108.800 0.032 0.000 2.155 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 35 G C -0.061 174.820 174.900 -0.031 0.000 0.983 35 G CA 0.144 45.253 45.100 0.014 0.000 0.676 35 G HN 0.524 nan 8.290 nan 0.000 0.528 36 N N -0.101 118.576 118.700 -0.039 0.000 2.492 36 N HA 0.349 5.089 4.740 -0.000 0.000 0.262 36 N C 0.206 175.588 175.510 -0.214 0.000 1.202 36 N CA 0.277 53.229 53.050 -0.164 0.000 0.926 36 N CB 1.669 40.023 38.487 -0.222 0.000 1.078 36 N HN 0.137 nan 8.380 nan 0.000 0.454 37 V N 3.327 123.079 119.914 -0.270 0.000 2.459 37 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 37 V C -0.745 175.283 176.094 -0.109 0.000 1.029 37 V CA -0.647 61.575 62.300 -0.131 0.000 0.874 37 V CB 0.429 32.234 31.823 -0.030 0.000 0.985 37 V HN 0.466 nan 8.190 nan 0.000 0.438 38 Y N 2.909 123.248 120.300 0.065 0.000 2.364 38 Y HA 0.735 5.285 4.550 0.000 0.000 0.340 38 Y C -0.086 175.835 175.900 0.035 0.000 0.975 38 Y CA -0.982 57.172 58.100 0.090 0.000 1.089 38 Y CB 2.176 40.673 38.460 0.062 0.000 1.192 38 Y HN 0.342 nan 8.280 nan 0.000 0.454 39 V N 2.226 122.224 119.914 0.140 0.000 2.638 39 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 39 V C -0.447 175.626 176.094 -0.034 0.000 1.052 39 V CA -1.098 61.179 62.300 -0.039 0.000 0.885 39 V CB 2.371 34.017 31.823 -0.296 0.000 0.999 39 V HN 0.871 nan 8.190 nan 0.000 0.424 40 T N 0.960 115.463 114.554 -0.085 0.000 2.832 40 T HA 0.396 4.746 4.350 -0.000 0.000 0.296 40 T C 0.120 174.743 174.700 -0.129 0.000 0.968 40 T CA -0.366 61.661 62.100 -0.123 0.000 1.107 40 T CB 1.287 70.047 68.868 -0.180 0.000 0.916 40 T HN 0.620 nan 8.240 nan 0.000 0.517 41 S N 1.986 117.625 115.700 -0.101 0.000 2.498 41 S HA 0.231 4.701 4.470 -0.000 0.000 0.324 41 S C -0.290 174.242 174.600 -0.114 0.000 1.071 41 S CA -0.761 57.399 58.200 -0.066 0.000 1.113 41 S CB 0.346 63.570 63.200 0.040 0.000 0.976 41 S HN 0.798 nan 8.310 nan 0.000 0.462 42 E N 3.928 124.046 120.200 -0.136 0.000 1.996 42 E HA 0.495 4.845 4.350 -0.000 0.000 0.280 42 E C 0.108 176.626 176.600 -0.137 0.000 1.092 42 E CA -0.315 55.971 56.400 -0.191 0.000 0.862 42 E CB 0.281 29.841 29.700 -0.234 0.000 1.066 42 E HN 0.794 nan 8.360 nan 0.000 0.396 43 G N 2.544 111.269 108.800 -0.125 0.000 2.708 43 G HA2 0.228 4.188 3.960 -0.000 0.000 0.289 43 G HA3 0.228 4.188 3.960 -0.000 0.000 0.289 43 G C 0.541 175.411 174.900 -0.051 0.000 1.416 43 G CA -0.568 44.496 45.100 -0.060 0.000 0.829 43 G HN 0.477 nan 8.290 nan 0.000 0.480 44 M N -0.619 119.014 119.600 0.054 0.000 2.082 44 M HA -0.045 4.435 4.480 -0.000 0.000 0.258 44 M C 0.913 177.327 176.300 0.191 0.000 1.069 44 M CA 1.374 56.799 55.300 0.208 0.000 1.102 44 M CB -0.185 32.556 32.600 0.235 0.000 1.336 44 M HN 0.411 nan 8.290 nan 0.000 0.404 45 Y N 1.718 122.034 120.300 0.027 0.000 2.624 45 Y HA 0.343 4.893 4.550 -0.000 0.000 0.354 45 Y C 0.665 176.501 175.900 -0.106 0.000 1.051 45 Y CA -0.974 57.108 58.100 -0.030 0.000 1.377 45 Y CB 0.137 38.559 38.460 -0.064 0.000 1.168 45 Y HN -0.004 nan 8.280 nan 0.000 0.525 46 G N 6.139 114.866 108.800 -0.120 0.000 2.420 46 G HA2 0.590 4.550 3.960 -0.000 0.000 0.284 46 G HA3 0.590 4.550 3.960 -0.000 0.000 0.284 46 G C -0.894 173.959 174.900 -0.079 0.000 1.177 46 G CA -0.755 44.272 45.100 -0.122 0.000 0.841 46 G HN 0.703 nan 8.290 nan 0.000 0.527 47 R N -0.073 120.370 120.500 -0.095 0.000 2.808 47 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 47 R C -1.448 174.825 176.300 -0.045 0.000 0.995 47 R CA -0.848 55.220 56.100 -0.053 0.000 0.917 47 R CB 2.756 32.964 30.300 -0.155 0.000 1.217 47 R HN 0.348 nan 8.270 nan 0.000 0.471 48 V N 2.553 122.501 119.914 0.057 0.000 2.357 48 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 48 V C -0.347 175.879 176.094 0.220 0.000 1.018 48 V CA -0.737 61.630 62.300 0.112 0.000 0.841 48 V CB 1.654 33.567 31.823 0.150 0.000 0.991 48 V HN 0.429 nan 8.190 nan 0.000 0.437 49 V N 4.851 124.888 119.914 0.205 0.000 2.532 49 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 49 V C -0.014 176.234 176.094 0.258 0.000 1.041 49 V CA -0.797 61.661 62.300 0.262 0.000 0.926 49 V CB 1.775 33.777 31.823 0.298 0.000 0.992 49 V HN 0.869 nan 8.190 nan 0.000 0.457 50 K N 3.685 124.191 120.400 0.177 0.000 2.345 50 K HA 0.634 4.954 4.320 -0.000 0.000 0.255 50 K C -1.592 174.969 176.600 -0.065 0.000 0.934 50 K CA -0.788 55.473 56.287 -0.043 0.000 0.801 50 K CB 1.743 34.135 32.500 -0.180 0.000 1.137 50 K HN 0.536 nan 8.250 nan 0.000 0.424 51 L N 4.493 125.603 121.223 -0.188 0.000 2.277 51 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 51 L C -0.537 176.166 176.870 -0.278 0.000 1.028 51 L CA 0.025 54.650 54.840 -0.358 0.000 0.835 51 L CB 0.714 42.306 42.059 -0.779 0.000 1.215 51 L HN 0.808 nan 8.230 nan 0.000 0.425 59 T N -0.717 113.862 114.554 0.041 0.000 2.907 59 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 59 T C -0.340 174.445 174.700 0.141 0.000 1.043 59 T CA -0.905 61.240 62.100 0.075 0.000 1.003 59 T CB 1.581 70.476 68.868 0.045 0.000 1.084 59 T HN 0.378 nan 8.240 nan 0.000 0.483 60 V N 3.273 123.285 119.914 0.163 0.000 2.406 60 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 60 V C 0.187 176.373 176.094 0.153 0.000 1.043 60 V CA -0.832 61.584 62.300 0.194 0.000 0.915 60 V CB 0.565 32.511 31.823 0.204 0.000 0.988 60 V HN 0.763 nan 8.190 nan 0.000 0.466 61 L N 8.562 129.899 121.223 0.190 0.000 2.461 61 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 61 L C -1.477 175.447 176.870 0.089 0.000 1.197 61 L CA -0.974 53.952 54.840 0.143 0.000 0.836 61 L CB 0.309 42.513 42.059 0.241 0.000 1.105 61 L HN 0.491 nan 8.230 nan 0.000 0.477 62 P HA 0.116 nan 4.420 nan 0.000 0.220 62 P C -0.743 176.476 177.300 -0.134 0.000 1.806 62 P CA -0.097 62.970 63.100 -0.056 0.000 0.976 62 P CB -0.378 31.277 31.700 -0.076 0.000 1.952 63 F N 1.337 121.293 119.950 0.009 0.000 2.371 63 F HA 0.315 4.842 4.527 0.000 0.000 0.329 63 F C 1.180 176.962 175.800 -0.029 0.000 1.107 63 F CA 0.060 58.051 58.000 -0.015 0.000 1.137 63 F CB 0.790 39.776 39.000 -0.023 0.000 1.214 63 F HN 0.031 nan 8.300 nan 0.000 0.536 64 N N 0.797 119.592 118.700 0.158 0.000 2.314 64 N HA 0.402 5.142 4.740 -0.000 0.000 0.294 64 N C 0.283 175.793 175.510 -0.000 0.000 1.029 64 N CA -0.024 53.051 53.050 0.042 0.000 0.845 64 N CB 1.916 40.417 38.487 0.024 0.000 1.321 64 N HN 0.810 nan 8.380 nan 0.000 0.481 65 G N 1.086 109.827 108.800 -0.097 0.000 2.137 65 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 65 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 65 G C -0.199 174.654 174.900 -0.078 0.000 1.002 65 G CA -0.263 44.778 45.100 -0.098 0.000 0.702 65 G HN 0.471 nan 8.290 nan 0.000 0.515 66 L N 0.028 121.177 121.223 -0.123 0.000 2.410 66 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 66 L C 0.339 177.167 176.870 -0.070 0.000 1.152 66 L CA -0.792 53.978 54.840 -0.116 0.000 0.855 66 L CB 0.632 42.579 42.059 -0.187 0.000 1.129 66 L HN 0.236 nan 8.230 nan 0.000 0.463 67 Y N 4.286 124.506 120.300 -0.134 0.000 2.338 67 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 67 Y C -0.301 175.540 175.900 -0.098 0.000 0.965 67 Y CA -1.182 56.863 58.100 -0.092 0.000 1.208 67 Y CB 0.794 39.237 38.460 -0.029 0.000 1.132 67 Y HN 0.618 nan 8.280 nan 0.000 0.469 68 Q N 5.281 124.672 119.800 -0.682 0.000 2.447 68 Q HA -0.153 4.187 4.340 -0.000 0.000 0.348 68 Q C -2.520 173.093 176.000 -0.645 0.000 1.421 68 Q CA 0.506 55.883 55.803 -0.711 0.000 0.978 68 Q CB -1.267 26.901 28.738 -0.949 0.000 1.191 68 Q HN 0.568 nan 8.270 nan 0.000 0.371 69 P HA 0.005 nan 4.420 nan 0.000 0.271 69 P C 0.425 177.473 177.300 -0.419 0.000 1.216 69 P CA 0.249 63.118 63.100 -0.385 0.000 0.776 69 P CB 0.951 32.465 31.700 -0.310 0.000 0.881 70 Q N 1.869 121.438 119.800 -0.385 0.000 2.991 70 Q HA 0.300 4.640 4.340 -0.000 0.000 0.226 70 Q C 1.065 176.927 176.000 -0.230 0.000 1.132 70 Q CA 0.108 55.704 55.803 -0.344 0.000 0.378 70 Q CB -0.725 27.810 28.738 -0.339 0.000 5.333 70 Q HN 0.574 nan 8.270 nan 0.000 0.348 71 G N 1.743 110.441 108.800 -0.170 0.000 2.467 71 G HA2 0.465 4.425 3.960 -0.000 0.000 0.257 71 G HA3 0.465 4.425 3.960 -0.000 0.000 0.257 71 G C -0.527 174.312 174.900 -0.102 0.000 1.227 71 G CA -0.087 44.941 45.100 -0.120 0.000 0.835 71 G HN 0.167 nan 8.290 nan 0.000 0.556 72 L N -0.953 120.226 121.223 -0.073 0.000 2.415 72 L HA 0.997 5.337 4.340 -0.000 0.000 0.256 72 L C -0.314 176.546 176.870 -0.017 0.000 1.010 72 L CA -2.287 52.528 54.840 -0.042 0.000 0.826 72 L CB 0.991 43.012 42.059 -0.062 0.000 1.405 72 L HN 1.085 nan 8.230 nan 0.000 0.410 73 A N 0.519 123.352 122.820 0.021 0.000 2.587 73 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 73 A C -1.567 176.048 177.584 0.052 0.000 1.087 73 A CA -0.342 51.698 52.037 0.006 0.000 0.692 73 A CB 1.994 20.973 19.000 -0.035 0.000 1.291 73 A HN 1.675 nan 8.150 nan 0.000 0.407 74 V N 1.676 121.582 119.914 -0.014 0.000 2.760 74 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 74 V C -1.404 174.715 176.094 0.042 0.000 1.077 74 V CA -0.403 61.885 62.300 -0.020 0.000 0.910 74 V CB 1.880 33.514 31.823 -0.316 0.000 1.008 74 V HN 1.212 nan 8.190 nan 0.000 0.424 75 D N 4.195 124.677 120.400 0.137 0.000 2.549 75 D HA 0.423 5.063 4.640 -0.000 0.000 0.270 75 D C 1.214 177.559 176.300 0.075 0.000 1.181 75 D CA 0.187 54.252 54.000 0.107 0.000 1.070 75 D CB 1.267 42.168 40.800 0.170 0.000 1.154 75 D HN 0.599 nan 8.370 nan 0.000 0.602 76 G N -1.080 107.760 108.800 0.066 0.000 2.470 76 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.220 76 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.220 76 G C 1.218 176.152 174.900 0.058 0.000 1.121 76 G CA 0.816 45.949 45.100 0.056 0.000 0.766 76 G HN 0.647 nan 8.290 nan 0.000 0.553 77 A N -0.452 122.407 122.820 0.065 0.000 2.251 77 A HA 0.482 4.802 4.320 -0.000 0.000 0.209 77 A C 2.012 179.623 177.584 0.045 0.000 1.187 77 A CA 1.202 53.270 52.037 0.053 0.000 0.823 77 A CB -0.370 18.661 19.000 0.052 0.000 0.846 77 A HN 1.514 nan 8.150 nan 0.000 0.486 78 G N -1.185 107.644 108.800 0.048 0.000 2.159 78 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 78 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 78 G C 0.371 175.262 174.900 -0.014 0.000 0.977 78 G CA 0.434 45.554 45.100 0.035 0.000 0.652 78 G HN 0.588 nan 8.290 nan 0.000 0.531 79 T N 0.805 115.352 114.554 -0.012 0.000 2.870 79 T HA 0.458 4.808 4.350 -0.000 0.000 0.300 79 T C 0.512 175.123 174.700 -0.148 0.000 0.989 79 T CA 0.074 62.100 62.100 -0.122 0.000 1.139 79 T CB 2.144 70.902 68.868 -0.183 0.000 0.920 79 T HN 0.422 nan 8.240 nan 0.000 0.537 80 V N 4.539 124.332 119.914 -0.202 0.000 2.435 80 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 80 V C -0.930 175.125 176.094 -0.065 0.000 1.030 80 V CA -0.807 61.446 62.300 -0.078 0.000 0.881 80 V CB 0.768 32.588 31.823 -0.005 0.000 0.983 80 V HN 0.800 nan 8.190 nan 0.000 0.445 81 Y N 3.011 123.331 120.300 0.033 0.000 2.376 81 Y HA 0.751 5.301 4.550 -0.000 0.000 0.340 81 Y C -0.197 175.680 175.900 -0.039 0.000 0.965 81 Y CA -0.996 57.129 58.100 0.042 0.000 1.078 81 Y CB 2.249 40.733 38.460 0.040 0.000 1.193 81 Y HN 0.359 nan 8.280 nan 0.000 0.452 82 V N 1.956 121.896 119.914 0.043 0.000 2.733 82 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 82 V C -0.351 175.681 176.094 -0.103 0.000 1.084 82 V CA -1.025 61.197 62.300 -0.130 0.000 0.905 82 V CB 2.100 33.668 31.823 -0.424 0.000 1.010 82 V HN 0.843 nan 8.190 nan 0.000 0.424 83 T N 0.179 114.664 114.554 -0.114 0.000 2.929 83 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 83 T C -0.879 173.742 174.700 -0.132 0.000 1.014 83 T CA -0.520 61.520 62.100 -0.100 0.000 1.051 83 T CB 2.076 70.891 68.868 -0.087 0.000 1.028 83 T HN 0.902 nan 8.240 nan 0.000 0.485 84 D N 0.207 120.567 120.400 -0.067 0.000 2.643 84 D HA 0.251 4.891 4.640 -0.000 0.000 0.283 84 D C -0.513 175.895 176.300 0.180 0.000 1.242 84 D CA -1.140 52.813 54.000 -0.078 0.000 0.863 84 D CB 0.215 40.948 40.800 -0.112 0.000 1.382 84 D HN 0.308 nan 8.370 nan 0.000 0.444 85 F N 0.186 120.122 119.950 -0.024 0.000 2.804 85 F HA 0.177 4.704 4.527 0.000 0.000 0.303 85 F C 1.366 177.263 175.800 0.160 0.000 1.154 85 F CA -0.355 57.694 58.000 0.082 0.000 1.401 85 F CB -1.085 37.990 39.000 0.126 0.000 1.106 85 F HN 0.238 nan 8.300 nan 0.000 0.568 86 N N 0.907 119.785 118.700 0.297 0.000 2.449 86 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 86 N C -0.146 175.385 175.510 0.034 0.000 1.161 86 N CA 0.221 53.350 53.050 0.132 0.000 0.863 86 N CB -0.465 38.080 38.487 0.096 0.000 0.980 86 N HN 0.074 nan 8.380 nan 0.000 0.458 87 N N 0.558 119.275 118.700 0.028 0.000 2.783 87 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 87 N C -0.655 174.849 175.510 -0.010 0.000 1.089 87 N CA 0.636 53.664 53.050 -0.036 0.000 0.690 87 N CB -1.169 37.251 38.487 -0.113 0.000 0.991 87 N HN 0.606 nan 8.380 nan 0.000 0.552 88 R N -2.733 117.772 120.500 0.008 0.000 2.817 88 R HA 0.771 5.111 4.340 -0.000 0.000 0.268 88 R C -1.131 175.173 176.300 0.006 0.000 1.027 88 R CA -0.992 55.123 56.100 0.025 0.000 0.928 88 R CB 1.364 31.693 30.300 0.048 0.000 1.228 88 R HN -0.132 nan 8.270 nan 0.000 0.469 89 V N 1.722 121.673 119.914 0.061 0.000 2.448 89 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 89 V C 0.020 176.197 176.094 0.138 0.000 1.025 89 V CA -0.697 61.654 62.300 0.085 0.000 0.859 89 V CB 1.471 33.386 31.823 0.154 0.000 0.988 89 V HN 0.625 nan 8.190 nan 0.000 0.431 90 V N 2.029 122.004 119.914 0.102 0.000 2.715 90 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 90 V C -0.056 176.140 176.094 0.170 0.000 1.054 90 V CA -0.367 62.017 62.300 0.140 0.000 0.928 90 V CB 1.906 33.828 31.823 0.165 0.000 1.007 90 V HN 0.939 nan 8.190 nan 0.000 0.437 91 T N 1.662 116.284 114.554 0.113 0.000 2.893 91 T HA 0.781 5.131 4.350 -0.000 0.000 0.291 91 T C -1.128 173.539 174.700 -0.054 0.000 1.028 91 T CA -0.629 61.442 62.100 -0.048 0.000 0.995 91 T CB 1.696 70.382 68.868 -0.304 0.000 1.051 91 T HN 1.046 nan 8.240 nan 0.000 0.470 92 L N 2.822 123.954 121.223 -0.151 0.000 2.415 92 L HA 0.757 5.097 4.340 -0.000 0.000 0.268 92 L C 0.321 177.061 176.870 -0.215 0.000 0.984 92 L CA -0.380 54.294 54.840 -0.276 0.000 0.853 92 L CB 0.899 42.579 42.059 -0.632 0.000 1.215 92 L HN 1.141 nan 8.230 nan 0.000 0.419 93 A N 3.772 126.489 122.820 -0.172 0.000 2.507 93 A HA 0.556 4.876 4.320 -0.000 0.000 0.235 93 A C 0.622 178.152 177.584 -0.091 0.000 1.070 93 A CA 0.339 52.304 52.037 -0.120 0.000 0.768 93 A CB 0.052 19.002 19.000 -0.085 0.000 1.011 93 A HN 1.114 nan 8.150 nan 0.000 0.502 94 A N 0.655 123.446 122.820 -0.049 0.000 2.524 94 A HA 0.490 4.810 4.320 -0.000 0.000 0.250 94 A C 1.715 179.287 177.584 -0.022 0.000 1.078 94 A CA 0.848 52.876 52.037 -0.016 0.000 0.761 94 A CB -0.916 18.092 19.000 0.013 0.000 1.012 94 A HN 2.769 nan 8.150 nan 0.000 0.500 95 G N 1.542 110.330 108.800 -0.020 0.000 2.363 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 95 G C 0.990 175.862 174.900 -0.047 0.000 1.062 95 G CA 0.846 45.931 45.100 -0.024 0.000 0.629 95 G HN 1.844 nan 8.290 nan 0.000 0.514 96 S N 0.391 116.050 115.700 -0.068 0.000 2.566 96 S HA 0.327 4.797 4.470 -0.000 0.000 0.280 96 S C 1.231 175.767 174.600 -0.108 0.000 1.343 96 S CA 0.814 58.965 58.200 -0.083 0.000 1.036 96 S CB 0.389 63.532 63.200 -0.096 0.000 0.866 96 S HN 0.441 nan 8.310 nan 0.000 0.526 97 N N 1.788 120.434 118.700 -0.091 0.000 2.184 97 N HA 0.111 4.851 4.740 -0.000 0.000 0.206 97 N C -1.014 174.437 175.510 -0.098 0.000 1.151 97 N CA -0.062 52.931 53.050 -0.095 0.000 0.878 97 N CB 0.133 38.586 38.487 -0.057 0.000 1.014 97 N HN 0.480 nan 8.380 nan 0.000 0.512 98 N N 2.270 120.913 118.700 -0.096 0.000 2.558 98 N HA 0.057 4.797 4.740 -0.000 0.000 0.242 98 N C -0.225 175.228 175.510 -0.096 0.000 0.979 98 N CA -0.175 52.828 53.050 -0.078 0.000 0.931 98 N CB 1.183 39.639 38.487 -0.052 0.000 1.122 98 N HN 0.286 nan 8.380 nan 0.000 0.508 99 Q N 0.093 119.833 119.800 -0.101 0.000 2.432 99 Q HA 0.232 4.572 4.340 -0.000 0.000 0.264 99 Q C -0.109 175.879 176.000 -0.020 0.000 1.035 99 Q CA -0.165 55.595 55.803 -0.071 0.000 0.908 99 Q CB 0.493 29.235 28.738 0.007 0.000 1.280 99 Q HN 0.434 nan 8.270 nan 0.000 0.455 100 T N -1.145 113.405 114.554 -0.007 0.000 2.912 100 T HA 0.524 4.874 4.350 -0.000 0.000 0.288 100 T C -0.600 174.127 174.700 0.045 0.000 1.030 100 T CA -0.863 61.243 62.100 0.010 0.000 1.020 100 T CB 1.525 70.389 68.868 -0.006 0.000 1.056 100 T HN 0.435 nan 8.240 nan 0.000 0.480 101 V N 4.508 124.450 119.914 0.048 0.000 2.383 101 V HA 0.368 4.488 4.120 -0.000 0.000 0.275 101 V C 0.415 176.555 176.094 0.077 0.000 1.036 101 V CA -0.853 61.490 62.300 0.073 0.000 0.889 101 V CB 0.778 32.637 31.823 0.060 0.000 0.985 101 V HN 0.821 nan 8.190 nan 0.000 0.459 102 L N 7.478 128.778 121.223 0.128 0.000 2.426 102 L HA 0.301 4.641 4.340 -0.000 0.000 0.271 102 L C -1.421 175.495 176.870 0.078 0.000 1.169 102 L CA -1.317 53.586 54.840 0.105 0.000 0.836 102 L CB 0.824 43.002 42.059 0.198 0.000 1.112 102 L HN 0.484 nan 8.230 nan 0.000 0.465 103 P HA 0.076 nan 4.420 nan 0.000 0.228 103 P C -0.348 176.885 177.300 -0.112 0.000 1.748 103 P CA -0.077 62.988 63.100 -0.058 0.000 0.909 103 P CB -0.354 31.295 31.700 -0.085 0.000 1.882 104 F N 1.246 121.200 119.950 0.005 0.000 2.440 104 F HA 0.248 4.774 4.527 -0.000 0.000 0.323 104 F C 1.237 177.035 175.800 -0.003 0.000 1.192 104 F CA 0.613 58.613 58.000 0.001 0.000 1.252 104 F CB 0.424 39.428 39.000 0.007 0.000 1.214 104 F HN 0.033 nan 8.300 nan 0.000 0.578 105 D N -0.439 120.088 120.400 0.212 0.000 2.863 105 D HA 0.444 5.084 4.640 -0.000 0.000 0.245 105 D C 0.115 176.467 176.300 0.087 0.000 1.211 105 D CA 0.046 54.108 54.000 0.104 0.000 0.888 105 D CB 1.430 42.264 40.800 0.057 0.000 1.483 105 D HN 0.781 nan 8.370 nan 0.000 0.533 106 G N 2.682 111.509 108.800 0.046 0.000 2.198 106 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 106 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 106 G C 0.150 175.051 174.900 0.002 0.000 1.042 106 G CA 0.321 45.431 45.100 0.017 0.000 0.791 106 G HN 0.514 nan 8.290 nan 0.000 0.502 107 L N -0.356 120.865 121.223 -0.004 0.000 2.467 107 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 107 L C 0.651 177.463 176.870 -0.097 0.000 1.205 107 L CA -0.323 54.489 54.840 -0.046 0.000 0.828 107 L CB 0.757 42.774 42.059 -0.069 0.000 1.101 107 L HN 0.229 nan 8.230 nan 0.000 0.479 108 N N 1.578 120.212 118.700 -0.111 0.000 2.621 108 N HA 0.202 4.942 4.740 -0.000 0.000 0.271 108 N C -1.399 174.029 175.510 -0.136 0.000 1.181 108 N CA -0.533 52.400 53.050 -0.196 0.000 0.805 108 N CB 0.285 38.718 38.487 -0.089 0.000 1.351 108 N HN 0.437 nan 8.380 nan 0.000 0.539 109 Y N 0.078 120.267 120.300 -0.185 0.000 3.001 109 Y HA -0.192 4.358 4.550 -0.000 0.000 0.187 109 Y C -2.041 173.842 175.900 -0.029 0.000 1.462 109 Y CA 0.093 57.998 58.100 -0.325 0.000 0.936 109 Y CB -1.804 36.296 38.460 -0.601 0.000 1.337 109 Y HN 0.407 nan 8.280 nan 0.000 0.428 110 P HA 0.071 nan 4.420 nan 0.000 0.271 110 P C 0.408 177.820 177.300 0.186 0.000 1.216 110 P CA 0.270 63.425 63.100 0.092 0.000 0.776 110 P CB 1.656 33.342 31.700 -0.024 0.000 0.881 111 E N 1.622 121.874 120.200 0.087 0.000 2.831 111 E HA 0.193 4.543 4.350 -0.000 0.000 0.254 111 E C 1.025 177.604 176.600 -0.035 0.000 1.015 111 E CA -0.202 56.225 56.400 0.045 0.000 1.016 111 E CB -0.470 29.262 29.700 0.053 0.000 2.665 111 E HN 0.515 nan 8.360 nan 0.000 0.583 112 G N 1.583 110.363 108.800 -0.034 0.000 2.527 112 G HA2 0.419 4.379 3.960 -0.000 0.000 0.248 112 G HA3 0.419 4.379 3.960 -0.000 0.000 0.248 112 G C -0.714 174.168 174.900 -0.031 0.000 1.231 112 G CA -0.164 44.913 45.100 -0.039 0.000 0.838 112 G HN 0.134 nan 8.290 nan 0.000 0.570 113 L N 0.902 122.110 121.223 -0.024 0.000 2.445 113 L HA 0.808 5.148 4.340 -0.000 0.000 0.262 113 L C -0.375 176.501 176.870 0.010 0.000 0.974 113 L CA -0.826 54.011 54.840 -0.005 0.000 0.822 113 L CB 2.051 44.097 42.059 -0.020 0.000 1.339 113 L HN 0.786 nan 8.230 nan 0.000 0.409 114 A N 3.821 126.673 122.820 0.054 0.000 2.498 114 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 114 A C -1.722 175.905 177.584 0.072 0.000 1.075 114 A CA -0.542 51.514 52.037 0.032 0.000 0.714 114 A CB 2.191 21.189 19.000 -0.002 0.000 1.299 114 A HN 0.447 nan 8.150 nan 0.000 0.407 115 V N 2.622 122.515 119.914 -0.035 0.000 2.531 115 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 115 V C -0.590 175.517 176.094 0.022 0.000 1.034 115 V CA -0.686 61.574 62.300 -0.068 0.000 0.865 115 V CB 1.638 33.210 31.823 -0.419 0.000 0.995 115 V HN 1.099 nan 8.190 nan 0.000 0.424 116 D N 2.268 122.755 120.400 0.145 0.000 2.451 116 D HA 0.163 4.803 4.640 -0.000 0.000 0.259 116 D C 1.333 177.676 176.300 0.072 0.000 1.201 116 D CA 0.245 54.312 54.000 0.112 0.000 1.028 116 D CB 0.807 41.730 40.800 0.204 0.000 1.095 116 D HN 0.564 nan 8.370 nan 0.000 0.539 117 T N -3.520 111.072 114.554 0.065 0.000 3.035 117 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 117 T C 1.285 176.019 174.700 0.057 0.000 1.109 117 T CA 0.771 62.904 62.100 0.054 0.000 1.119 117 T CB -0.240 68.659 68.868 0.050 0.000 0.900 117 T HN 0.401 nan 8.240 nan 0.000 0.503 118 Q N 0.359 120.199 119.800 0.067 0.000 2.319 118 Q HA 0.260 4.600 4.340 -0.000 0.000 0.202 118 Q C 1.553 177.584 176.000 0.053 0.000 0.896 118 Q CA 0.481 56.318 55.803 0.057 0.000 0.942 118 Q CB 0.357 29.129 28.738 0.058 0.000 1.083 118 Q HN 0.807 nan 8.270 nan 0.000 0.510 119 G N 0.722 109.556 108.800 0.057 0.000 2.179 119 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 119 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 119 G C 0.357 175.267 174.900 0.016 0.000 0.977 119 G CA 0.204 45.332 45.100 0.046 0.000 0.641 119 G HN 0.538 nan 8.290 nan 0.000 0.533 120 A N -0.391 122.440 122.820 0.018 0.000 2.498 120 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 120 A C 0.466 177.995 177.584 -0.092 0.000 1.068 120 A CA 0.725 52.714 52.037 -0.080 0.000 0.766 120 A CB 0.840 19.755 19.000 -0.142 0.000 1.003 120 A HN 1.206 nan 8.150 nan 0.000 0.497 121 V N 2.698 122.508 119.914 -0.173 0.000 2.495 121 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 121 V C -1.048 175.024 176.094 -0.036 0.000 1.031 121 V CA -0.255 62.042 62.300 -0.005 0.000 0.871 121 V CB 1.016 32.934 31.823 0.158 0.000 0.988 121 V HN 0.762 nan 8.190 nan 0.000 0.432 122 Y N 2.800 123.157 120.300 0.095 0.000 2.364 122 Y HA 0.728 5.277 4.550 -0.000 0.000 0.340 122 Y C -0.143 175.763 175.900 0.010 0.000 0.975 122 Y CA -0.972 57.185 58.100 0.095 0.000 1.089 122 Y CB 2.266 40.770 38.460 0.073 0.000 1.192 122 Y HN 0.347 nan 8.280 nan 0.000 0.454 123 V N 2.679 122.641 119.914 0.080 0.000 2.577 123 V HA 0.603 4.723 4.120 -0.000 0.000 0.303 123 V C -0.394 175.689 176.094 -0.019 0.000 1.042 123 V CA -1.141 61.111 62.300 -0.080 0.000 0.872 123 V CB 1.779 33.364 31.823 -0.397 0.000 0.998 123 V HN 0.883 nan 8.190 nan 0.000 0.423 124 A N 2.683 125.493 122.820 -0.017 0.000 2.539 124 A HA 0.346 4.666 4.320 -0.000 0.000 0.306 124 A C 0.170 177.742 177.584 -0.019 0.000 1.392 124 A CA -0.084 51.943 52.037 -0.017 0.000 1.060 124 A CB -0.314 18.673 19.000 -0.023 0.000 1.134 124 A HN 0.811 nan 8.150 nan 0.000 0.542 125 D N 2.389 122.779 120.400 -0.017 0.000 2.508 125 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 125 D C 1.364 177.670 176.300 0.010 0.000 1.171 125 D CA -0.060 53.932 54.000 -0.013 0.000 1.006 125 D CB 0.065 40.856 40.800 -0.014 0.000 1.073 125 D HN 0.594 nan 8.370 nan 0.000 0.513 126 R N 2.057 122.575 120.500 0.029 0.000 2.081 126 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 126 R C 1.792 178.110 176.300 0.031 0.000 1.131 126 R CA 1.442 57.560 56.100 0.030 0.000 0.960 126 R CB -0.288 30.043 30.300 0.050 0.000 0.856 126 R HN 0.452 nan 8.270 nan 0.000 0.436 127 G N 0.052 108.886 108.800 0.056 0.000 2.509 127 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 127 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 127 G C 0.904 175.825 174.900 0.035 0.000 1.124 127 G CA 0.333 45.474 45.100 0.067 0.000 0.776 127 G HN 0.330 nan 8.290 nan 0.000 0.547 128 N N 0.875 119.589 118.700 0.023 0.000 2.204 128 N HA 0.036 4.776 4.740 -0.000 0.000 0.219 128 N C 0.076 175.599 175.510 0.021 0.000 1.151 128 N CA -0.254 52.808 53.050 0.019 0.000 0.867 128 N CB 0.204 38.701 38.487 0.017 0.000 1.043 128 N HN 0.059 nan 8.380 nan 0.000 0.516 129 N N 1.490 120.200 118.700 0.016 0.000 2.714 129 N HA -0.225 4.515 4.740 -0.000 0.000 0.252 129 N C -0.445 175.078 175.510 0.022 0.000 1.014 129 N CA 0.896 53.953 53.050 0.011 0.000 0.735 129 N CB -0.915 37.581 38.487 0.014 0.000 0.924 129 N HN 0.633 nan 8.380 nan 0.000 0.540 130 R N -3.181 117.333 120.500 0.023 0.000 2.734 130 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 130 R C -1.390 174.941 176.300 0.051 0.000 1.021 130 R CA -1.016 55.117 56.100 0.057 0.000 0.893 130 R CB 1.208 31.552 30.300 0.074 0.000 1.244 130 R HN -0.142 nan 8.270 nan 0.000 0.464 131 V N 2.023 122.009 119.914 0.120 0.000 2.409 131 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 131 V C 0.099 176.309 176.094 0.194 0.000 1.020 131 V CA -0.699 61.692 62.300 0.151 0.000 0.848 131 V CB 1.439 33.392 31.823 0.217 0.000 0.990 131 V HN 0.626 nan 8.190 nan 0.000 0.430 132 V N 2.288 122.294 119.914 0.154 0.000 2.630 132 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 132 V C -0.460 175.760 176.094 0.209 0.000 1.046 132 V CA -0.806 61.604 62.300 0.182 0.000 0.934 132 V CB 1.724 33.674 31.823 0.213 0.000 1.003 132 V HN 0.875 nan 8.190 nan 0.000 0.451 133 K N 2.814 123.292 120.400 0.130 0.000 2.378 133 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 133 K C -2.113 174.427 176.600 -0.100 0.000 0.931 133 K CA -0.917 55.319 56.287 -0.085 0.000 0.794 133 K CB 2.217 34.566 32.500 -0.252 0.000 1.181 133 K HN 0.765 nan 8.250 nan 0.000 0.425 134 L N 3.714 124.814 121.223 -0.206 0.000 2.377 134 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 134 L C -0.660 176.069 176.870 -0.234 0.000 0.991 134 L CA -0.137 54.509 54.840 -0.324 0.000 0.851 134 L CB 1.207 42.838 42.059 -0.713 0.000 1.218 134 L HN 0.799 nan 8.230 nan 0.000 0.420 135 A N 4.002 126.714 122.820 -0.180 0.000 2.555 135 A HA 0.513 4.833 4.320 -0.000 0.000 0.233 135 A C 0.721 178.252 177.584 -0.088 0.000 1.060 135 A CA 0.398 52.365 52.037 -0.116 0.000 0.759 135 A CB -0.045 18.907 19.000 -0.081 0.000 0.995 135 A HN 1.173 nan 8.150 nan 0.000 0.506 136 A N 1.308 124.102 122.820 -0.043 0.000 2.546 136 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 136 A C 1.785 179.357 177.584 -0.020 0.000 1.063 136 A CA 0.853 52.884 52.037 -0.010 0.000 0.757 136 A CB -0.832 18.181 19.000 0.021 0.000 0.991 136 A HN 2.793 nan 8.150 nan 0.000 0.503 137 G N 1.364 110.154 108.800 -0.017 0.000 2.245 137 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 137 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 137 G C 0.882 175.754 174.900 -0.046 0.000 0.985 137 G CA 0.985 46.071 45.100 -0.024 0.000 0.625 137 G HN 1.622 nan 8.290 nan 0.000 0.536 138 S N 0.365 116.024 115.700 -0.069 0.000 2.600 138 S HA 0.545 5.015 4.470 -0.000 0.000 0.265 138 S C 1.344 175.878 174.600 -0.109 0.000 1.325 138 S CA 0.853 59.002 58.200 -0.085 0.000 1.002 138 S CB 0.607 63.746 63.200 -0.102 0.000 0.921 138 S HN 0.743 nan 8.310 nan 0.000 0.554 139 K N 0.011 120.352 120.400 -0.100 0.000 2.520 139 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 139 K C -0.325 176.213 176.600 -0.105 0.000 1.122 139 K CA -0.379 55.844 56.287 -0.106 0.000 1.045 139 K CB 0.257 32.716 32.500 -0.069 0.000 0.932 139 K HN 0.539 nan 8.250 nan 0.000 0.571 140 T N -0.467 114.025 114.554 -0.103 0.000 2.824 140 T HA 0.258 4.608 4.350 -0.000 0.000 0.282 140 T C -0.383 174.253 174.700 -0.107 0.000 0.993 140 T CA -0.703 61.345 62.100 -0.087 0.000 0.967 140 T CB 1.871 70.707 68.868 -0.053 0.000 0.960 140 T HN 0.288 nan 8.240 nan 0.000 0.441 141 Q N 2.085 121.829 119.800 -0.094 0.000 2.221 141 Q HA 0.622 4.962 4.340 -0.000 0.000 0.242 141 Q C -0.640 175.345 176.000 -0.026 0.000 0.940 141 Q CA -0.850 54.904 55.803 -0.082 0.000 0.896 141 Q CB 1.034 29.762 28.738 -0.018 0.000 1.226 141 Q HN 0.784 nan 8.270 nan 0.000 0.463 142 T N -1.637 112.910 114.554 -0.012 0.000 2.856 142 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 142 T C -0.287 174.440 174.700 0.047 0.000 1.008 142 T CA -0.843 61.262 62.100 0.008 0.000 0.997 142 T CB 1.453 70.315 68.868 -0.010 0.000 0.992 142 T HN 0.422 nan 8.240 nan 0.000 0.454 143 V N 4.247 124.193 119.914 0.054 0.000 2.406 143 V HA 0.286 4.406 4.120 -0.000 0.000 0.272 143 V C 0.589 176.732 176.094 0.081 0.000 1.043 143 V CA -0.848 61.502 62.300 0.083 0.000 0.915 143 V CB 0.631 32.499 31.823 0.075 0.000 0.988 143 V HN 0.808 nan 8.190 nan 0.000 0.466 144 L N 7.506 128.806 121.223 0.129 0.000 2.439 144 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 144 L C -1.472 175.419 176.870 0.035 0.000 1.179 144 L CA -1.298 53.590 54.840 0.080 0.000 0.828 144 L CB 0.869 43.014 42.059 0.145 0.000 1.106 144 L HN 0.501 nan 8.230 nan 0.000 0.467 145 P HA 0.121 nan 4.420 nan 0.000 0.220 145 P C -0.720 176.479 177.300 -0.169 0.000 1.806 145 P CA -0.034 63.010 63.100 -0.093 0.000 0.976 145 P CB -0.363 31.274 31.700 -0.104 0.000 1.952 146 F N 1.226 121.189 119.950 0.022 0.000 2.371 146 F HA 0.381 4.908 4.527 -0.000 0.000 0.329 146 F C 1.463 177.273 175.800 0.017 0.000 1.107 146 F CA 0.234 58.245 58.000 0.019 0.000 1.137 146 F CB 1.118 40.133 39.000 0.025 0.000 1.214 146 F HN -0.029 nan 8.300 nan 0.000 0.536 147 T N -1.466 113.224 114.554 0.226 0.000 2.861 147 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 147 T C 0.387 175.153 174.700 0.110 0.000 1.003 147 T CA -0.477 61.699 62.100 0.127 0.000 0.977 147 T CB 1.451 70.366 68.868 0.078 0.000 0.996 147 T HN 1.159 nan 8.240 nan 0.000 0.448 148 G N 1.958 110.803 108.800 0.075 0.000 2.143 148 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 148 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 148 G C 0.028 174.949 174.900 0.036 0.000 0.991 148 G CA -0.024 45.106 45.100 0.049 0.000 0.689 148 G HN 0.910 nan 8.290 nan 0.000 0.522 149 L N -0.059 121.185 121.223 0.036 0.000 2.483 149 L HA 0.352 4.692 4.340 -0.000 0.000 0.276 149 L C 0.599 177.467 176.870 -0.004 0.000 1.213 149 L CA -0.124 54.714 54.840 -0.004 0.000 0.843 149 L CB 0.630 42.669 42.059 -0.034 0.000 1.107 149 L HN 0.239 nan 8.230 nan 0.000 0.487 150 N N 2.227 120.917 118.700 -0.016 0.000 2.594 150 N HA 0.102 4.842 4.740 -0.000 0.000 0.280 150 N C -1.132 174.368 175.510 -0.017 0.000 1.156 150 N CA -0.383 52.660 53.050 -0.013 0.000 0.831 150 N CB 0.709 39.189 38.487 -0.012 0.000 1.379 150 N HN 0.529 nan 8.380 nan 0.000 0.536 151 D N 1.736 122.129 120.400 -0.011 0.000 2.735 151 D HA -0.128 4.512 4.640 -0.000 0.000 0.235 151 D C -2.252 174.048 176.300 0.000 0.000 1.175 151 D CA 0.350 54.348 54.000 -0.004 0.000 0.683 151 D CB -0.284 40.514 40.800 -0.004 0.000 1.008 151 D HN 0.470 nan 8.370 nan 0.000 0.416 152 P HA 0.047 nan 4.420 nan 0.000 0.271 152 P C 0.414 177.710 177.300 -0.006 0.000 1.216 152 P CA 0.131 63.208 63.100 -0.038 0.000 0.771 152 P CB 1.560 33.201 31.700 -0.098 0.000 0.864 153 D N 2.190 122.598 120.400 0.014 0.000 3.161 153 D HA 0.096 4.736 4.640 -0.000 0.000 0.287 153 D C 0.755 177.058 176.300 0.005 0.000 1.343 153 D CA 0.607 54.629 54.000 0.035 0.000 1.070 153 D CB 0.169 41.039 40.800 0.117 0.000 1.188 153 D HN 0.447 nan 8.370 nan 0.000 0.409 154 G N 0.780 109.587 108.800 0.012 0.000 2.412 154 G HA2 0.503 4.463 3.960 -0.000 0.000 0.318 154 G HA3 0.503 4.463 3.960 -0.000 0.000 0.318 154 G C -1.092 173.805 174.900 -0.006 0.000 1.146 154 G CA -0.264 44.837 45.100 0.001 0.000 0.882 154 G HN 0.140 nan 8.290 nan 0.000 0.501 155 V N 0.269 120.187 119.914 0.006 0.000 2.971 155 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 155 V C -0.582 175.532 176.094 0.033 0.000 1.130 155 V CA -0.066 62.248 62.300 0.023 0.000 0.964 155 V CB 1.865 33.708 31.823 0.033 0.000 1.029 155 V HN 1.540 nan 8.190 nan 0.000 0.427 156 A N 4.124 126.981 122.820 0.062 0.000 2.587 156 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 156 A C -1.643 175.981 177.584 0.068 0.000 1.087 156 A CA -0.309 51.762 52.037 0.057 0.000 0.692 156 A CB 2.139 21.183 19.000 0.073 0.000 1.291 156 A HN 1.752 nan 8.150 nan 0.000 0.407 157 V N 1.990 121.898 119.914 -0.009 0.000 2.686 157 V HA 0.623 4.743 4.120 -0.000 0.000 0.306 157 V C -1.352 174.777 176.094 0.057 0.000 1.065 157 V CA -0.433 61.829 62.300 -0.064 0.000 0.894 157 V CB 1.820 33.377 31.823 -0.442 0.000 1.004 157 V HN 1.205 nan 8.190 nan 0.000 0.424 158 D N 4.312 124.811 120.400 0.164 0.000 2.466 158 D HA 0.281 4.921 4.640 -0.000 0.000 0.262 158 D C 0.679 177.027 176.300 0.080 0.000 1.177 158 D CA -0.501 53.585 54.000 0.143 0.000 1.035 158 D CB 0.518 41.456 40.800 0.231 0.000 1.105 158 D HN 0.325 nan 8.370 nan 0.000 0.551 159 N N -0.797 117.947 118.700 0.073 0.000 2.381 159 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 159 N C 1.033 176.576 175.510 0.054 0.000 1.025 159 N CA 0.626 53.710 53.050 0.057 0.000 0.888 159 N CB -0.167 38.352 38.487 0.054 0.000 0.965 159 N HN 0.348 nan 8.380 nan 0.000 0.438 160 S N -0.830 114.905 115.700 0.059 0.000 2.593 160 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 160 S C 1.387 176.006 174.600 0.031 0.000 0.966 160 S CA 0.439 58.665 58.200 0.045 0.000 0.914 160 S CB 0.385 63.612 63.200 0.045 0.000 0.776 160 S HN 0.524 nan 8.310 nan 0.000 0.523 161 G N 2.356 111.174 108.800 0.030 0.000 2.141 161 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 161 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 161 G C -0.254 174.622 174.900 -0.041 0.000 0.982 161 G CA -0.485 44.621 45.100 0.010 0.000 0.662 161 G HN 0.467 nan 8.290 nan 0.000 0.527 162 N N 0.119 118.785 118.700 -0.057 0.000 2.513 162 N HA 0.369 5.109 4.740 -0.000 0.000 0.268 162 N C 0.167 175.496 175.510 -0.301 0.000 1.180 162 N CA 0.313 53.239 53.050 -0.206 0.000 0.948 162 N CB 1.831 40.170 38.487 -0.246 0.000 1.083 162 N HN 0.156 nan 8.380 nan 0.000 0.455 163 V N 3.176 122.881 119.914 -0.349 0.000 2.459 163 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 163 V C -0.766 175.194 176.094 -0.223 0.000 1.029 163 V CA -0.692 61.496 62.300 -0.187 0.000 0.874 163 V CB 0.408 32.248 31.823 0.029 0.000 0.985 163 V HN 0.462 nan 8.190 nan 0.000 0.438 164 Y N 2.843 123.200 120.300 0.095 0.000 2.393 164 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 164 Y C -0.094 175.813 175.900 0.012 0.000 0.988 164 Y CA -1.006 57.149 58.100 0.092 0.000 1.078 164 Y CB 2.179 40.681 38.460 0.069 0.000 1.203 164 Y HN 0.358 nan 8.280 nan 0.000 0.453 165 V N 1.529 121.489 119.914 0.077 0.000 2.760 165 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 165 V C -0.537 175.518 176.094 -0.065 0.000 1.077 165 V CA -1.204 61.039 62.300 -0.096 0.000 0.910 165 V CB 2.339 33.892 31.823 -0.449 0.000 1.008 165 V HN 0.836 nan 8.190 nan 0.000 0.424 166 T N -0.613 113.909 114.554 -0.052 0.000 2.739 166 T HA 0.272 4.622 4.350 -0.000 0.000 0.298 166 T C -0.249 174.416 174.700 -0.057 0.000 0.929 166 T CA -0.403 61.668 62.100 -0.049 0.000 1.014 166 T CB 0.544 69.401 68.868 -0.018 0.000 0.914 166 T HN 0.600 nan 8.240 nan 0.000 0.509 167 D N 3.401 123.762 120.400 -0.065 0.000 2.563 167 D HA 0.204 4.844 4.640 -0.000 0.000 0.222 167 D C 1.290 177.567 176.300 -0.040 0.000 1.145 167 D CA -0.265 53.698 54.000 -0.062 0.000 1.001 167 D CB 0.262 41.027 40.800 -0.058 0.000 1.049 167 D HN 0.576 nan 8.370 nan 0.000 0.515 168 T N 1.095 115.635 114.554 -0.023 0.000 2.635 168 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 168 T C 0.959 175.630 174.700 -0.049 0.000 1.040 168 T CA 1.222 63.309 62.100 -0.022 0.000 1.156 168 T CB -0.030 68.864 68.868 0.043 0.000 0.863 168 T HN 0.331 nan 8.240 nan 0.000 0.430 169 D N 0.761 121.139 120.400 -0.037 0.000 2.349 169 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 169 D C 1.228 177.506 176.300 -0.037 0.000 1.029 169 D CA 0.284 54.257 54.000 -0.045 0.000 0.879 169 D CB -0.194 40.584 40.800 -0.037 0.000 0.906 169 D HN 0.248 nan 8.370 nan 0.000 0.528 170 N N 0.869 119.550 118.700 -0.031 0.000 2.203 170 N HA 0.001 4.741 4.740 -0.000 0.000 0.207 170 N C -0.334 175.162 175.510 -0.023 0.000 1.130 170 N CA -0.071 52.966 53.050 -0.021 0.000 0.861 170 N CB 0.210 38.691 38.487 -0.010 0.000 1.005 170 N HN 0.010 nan 8.380 nan 0.000 0.507 171 N N 1.348 120.024 118.700 -0.040 0.000 2.725 171 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 171 N C -0.405 175.089 175.510 -0.025 0.000 1.031 171 N CA 0.818 53.841 53.050 -0.044 0.000 0.720 171 N CB -0.940 37.524 38.487 -0.038 0.000 0.930 171 N HN 0.625 nan 8.380 nan 0.000 0.543 172 R N -2.862 117.623 120.500 -0.025 0.000 2.734 172 R HA 0.667 5.007 4.340 -0.000 0.000 0.271 172 R C -1.424 174.867 176.300 -0.014 0.000 1.021 172 R CA -0.930 55.172 56.100 0.003 0.000 0.893 172 R CB 1.220 31.539 30.300 0.032 0.000 1.244 172 R HN -0.140 nan 8.270 nan 0.000 0.464 173 V N 2.196 122.127 119.914 0.028 0.000 2.384 173 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 173 V C 0.145 176.324 176.094 0.142 0.000 1.020 173 V CA -0.655 61.673 62.300 0.047 0.000 0.850 173 V CB 1.366 33.194 31.823 0.008 0.000 0.987 173 V HN 0.619 nan 8.190 nan 0.000 0.436 174 V N 2.246 122.231 119.914 0.119 0.000 2.769 174 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 174 V C -0.502 175.727 176.094 0.225 0.000 1.058 174 V CA -0.881 61.520 62.300 0.169 0.000 0.952 174 V CB 1.816 33.738 31.823 0.166 0.000 1.019 174 V HN 0.881 nan 8.190 nan 0.000 0.445 175 K N 3.177 123.692 120.400 0.191 0.000 2.507 175 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 175 K C -1.818 174.781 176.600 -0.002 0.000 0.943 175 K CA -0.854 55.438 56.287 0.009 0.000 0.808 175 K CB 2.064 34.520 32.500 -0.074 0.000 1.142 175 K HN 0.800 nan 8.250 nan 0.000 0.426 176 L N 4.708 125.883 121.223 -0.080 0.000 2.268 176 L HA 0.254 4.593 4.340 -0.000 0.000 0.289 176 L C -0.554 176.185 176.870 -0.219 0.000 1.064 176 L CA 0.274 54.960 54.840 -0.257 0.000 0.824 176 L CB 0.570 42.276 42.059 -0.589 0.000 1.202 176 L HN 0.603 nan 8.230 nan 0.000 0.433 177 E N 3.753 123.859 120.200 -0.156 0.000 2.366 177 E HA 0.135 4.485 4.350 -0.000 0.000 0.266 177 E C 0.815 177.355 176.600 -0.100 0.000 1.015 177 E CA 0.362 56.692 56.400 -0.117 0.000 0.906 177 E CB 1.111 30.769 29.700 -0.070 0.000 0.979 177 E HN 0.810 nan 8.360 nan 0.000 0.443 178 A N 3.932 126.704 122.820 -0.079 0.000 2.066 178 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 178 A C 1.538 179.101 177.584 -0.035 0.000 1.157 178 A CA 1.135 53.141 52.037 -0.052 0.000 0.670 178 A CB -0.132 18.851 19.000 -0.030 0.000 0.804 178 A HN 0.564 nan 8.150 nan 0.000 0.453 179 E N 0.167 120.348 120.200 -0.031 0.000 2.102 179 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 179 E C 2.039 178.625 176.600 -0.023 0.000 0.971 179 E CA 1.312 57.701 56.400 -0.019 0.000 0.821 179 E CB -0.258 29.435 29.700 -0.011 0.000 0.777 179 E HN 0.653 nan 8.360 nan 0.000 0.460 180 S N -0.351 115.331 115.700 -0.031 0.000 2.511 180 S HA 0.083 4.553 4.470 -0.000 0.000 0.214 180 S C 0.654 175.228 174.600 -0.044 0.000 0.997 180 S CA -0.229 57.952 58.200 -0.031 0.000 0.908 180 S CB -0.106 63.078 63.200 -0.028 0.000 0.803 180 S HN 0.092 nan 8.310 nan 0.000 0.504 181 N N 2.189 120.853 118.700 -0.060 0.000 2.661 181 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 181 N C -1.242 174.210 175.510 -0.096 0.000 1.142 181 N CA 0.870 53.868 53.050 -0.086 0.000 0.727 181 N CB -1.481 36.964 38.487 -0.071 0.000 1.099 181 N HN 0.538 nan 8.380 nan 0.000 0.558 182 N N 1.123 119.777 118.700 -0.078 0.000 2.473 182 N HA 0.115 4.855 4.740 -0.000 0.000 0.291 182 N C 0.227 175.692 175.510 -0.076 0.000 1.083 182 N CA -0.230 52.782 53.050 -0.064 0.000 0.951 182 N CB 1.127 39.594 38.487 -0.035 0.000 1.164 182 N HN 0.276 nan 8.380 nan 0.000 0.480 183 Q N 1.362 121.128 119.800 -0.058 0.000 2.279 183 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 183 Q C -0.787 175.230 176.000 0.029 0.000 0.937 183 Q CA -0.587 55.209 55.803 -0.011 0.000 0.933 183 Q CB 0.691 29.454 28.738 0.042 0.000 1.189 183 Q HN 0.477 nan 8.270 nan 0.000 0.417 184 V N 1.239 121.182 119.914 0.047 0.000 2.914 184 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 184 V C -0.658 175.491 176.094 0.092 0.000 1.084 184 V CA -0.966 61.368 62.300 0.057 0.000 0.963 184 V CB 1.935 33.782 31.823 0.040 0.000 1.025 184 V HN 0.542 nan 8.190 nan 0.000 0.432 185 V N 5.166 125.132 119.914 0.087 0.000 2.406 185 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 185 V C 0.418 176.583 176.094 0.119 0.000 1.043 185 V CA -0.375 61.989 62.300 0.107 0.000 0.915 185 V CB 0.905 32.780 31.823 0.085 0.000 0.988 185 V HN 0.778 nan 8.190 nan 0.000 0.466 186 L N 7.774 129.104 121.223 0.178 0.000 2.426 186 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 186 L C -1.555 175.402 176.870 0.146 0.000 1.169 186 L CA -1.363 53.580 54.840 0.172 0.000 0.836 186 L CB 0.763 42.994 42.059 0.287 0.000 1.112 186 L HN 0.478 nan 8.230 nan 0.000 0.465 187 P HA 0.100 nan 4.420 nan 0.000 0.230 187 P C -0.620 176.626 177.300 -0.089 0.000 1.791 187 P CA -0.065 63.025 63.100 -0.018 0.000 1.020 187 P CB -0.392 31.276 31.700 -0.052 0.000 1.977 188 F N 0.613 120.568 119.950 0.008 0.000 2.399 188 F HA 0.151 4.678 4.527 -0.000 0.000 0.342 188 F C 1.444 177.244 175.800 -0.000 0.000 1.106 188 F CA 0.365 58.365 58.000 0.001 0.000 1.196 188 F CB 0.746 39.748 39.000 0.003 0.000 1.163 188 F HN -0.084 nan 8.300 nan 0.000 0.547 189 T N 3.963 118.608 114.554 0.152 0.000 2.737 189 T HA 0.090 4.440 4.350 -0.000 0.000 0.296 189 T C -0.560 174.194 174.700 0.090 0.000 0.922 189 T CA -0.392 61.760 62.100 0.086 0.000 1.079 189 T CB -0.026 68.870 68.868 0.047 0.000 0.892 189 T HN 0.533 nan 8.240 nan 0.000 0.514 190 D N 1.423 121.862 120.400 0.065 0.000 2.697 190 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 190 D C -0.173 176.147 176.300 0.033 0.000 1.152 190 D CA 0.420 54.444 54.000 0.040 0.000 0.666 190 D CB -1.019 39.797 40.800 0.026 0.000 1.037 190 D HN 0.524 nan 8.370 nan 0.000 0.423 191 I N 0.199 120.793 120.570 0.041 0.000 2.428 191 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 191 I C 0.252 176.346 176.117 -0.038 0.000 1.019 191 I CA 0.447 61.745 61.300 -0.003 0.000 1.351 191 I CB 1.110 39.097 38.000 -0.020 0.000 1.412 191 I HN -0.104 nan 8.210 nan 0.000 0.513 192 T N 7.044 121.555 114.554 -0.071 0.000 2.840 192 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 192 T C -0.109 174.502 174.700 -0.149 0.000 0.991 192 T CA 0.138 62.184 62.100 -0.090 0.000 0.964 192 T CB 1.380 70.204 68.868 -0.073 0.000 0.954 192 T HN 0.903 nan 8.240 nan 0.000 0.438 193 A N 4.513 127.238 122.820 -0.159 0.000 2.466 193 A HA -0.077 4.243 4.320 -0.000 0.000 0.295 193 A C -2.111 175.303 177.584 -0.283 0.000 1.465 193 A CA -0.413 51.483 52.037 -0.233 0.000 0.744 193 A CB -1.563 17.237 19.000 -0.334 0.000 1.098 193 A HN 0.492 nan 8.150 nan 0.000 0.402 194 P HA 0.187 nan 4.420 nan 0.000 0.269 194 P C 0.461 177.774 177.300 0.021 0.000 1.209 194 P CA 0.017 63.041 63.100 -0.126 0.000 0.776 194 P CB 0.736 32.344 31.700 -0.153 0.000 0.876 195 W N 2.307 123.569 121.300 -0.063 0.000 4.284 195 W HA 0.313 4.973 4.660 0.000 0.000 0.187 195 W C 1.021 177.507 176.519 -0.055 0.000 2.358 195 W CA 0.994 58.312 57.345 -0.045 0.000 2.317 195 W CB -0.818 28.628 29.460 -0.023 0.000 1.610 195 W HN 0.322 nan 8.180 nan 0.000 0.596 196 G N 1.356 110.300 108.800 0.240 0.000 2.444 196 G HA2 0.487 4.447 3.960 -0.000 0.000 0.268 196 G HA3 0.487 4.447 3.960 -0.000 0.000 0.268 196 G C -1.260 173.674 174.900 0.056 0.000 1.203 196 G CA -0.199 44.953 45.100 0.087 0.000 0.835 196 G HN 0.088 nan 8.290 nan 0.000 0.543 197 I N 0.273 120.866 120.570 0.038 0.000 2.827 197 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 197 I C -0.667 175.481 176.117 0.053 0.000 1.235 197 I CA -0.836 60.488 61.300 0.041 0.000 1.021 197 I CB 2.181 40.194 38.000 0.022 0.000 1.259 197 I HN 0.801 nan 8.210 nan 0.000 0.427 198 A N 5.324 128.199 122.820 0.092 0.000 2.594 198 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 198 A C -2.104 175.558 177.584 0.130 0.000 1.071 198 A CA -0.533 51.557 52.037 0.088 0.000 0.685 198 A CB 1.989 21.028 19.000 0.064 0.000 1.285 198 A HN 0.632 nan 8.150 nan 0.000 0.405 199 V N 1.795 121.745 119.914 0.060 0.000 2.656 199 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 199 V C -1.250 174.896 176.094 0.086 0.000 1.051 199 V CA -0.332 61.974 62.300 0.011 0.000 0.893 199 V CB 1.864 33.552 31.823 -0.225 0.000 0.999 199 V HN 1.211 nan 8.190 nan 0.000 0.426 200 D N 3.233 123.720 120.400 0.145 0.000 2.487 200 D HA 0.247 4.887 4.640 -0.000 0.000 0.262 200 D C 0.987 177.329 176.300 0.070 0.000 1.130 200 D CA 0.046 54.120 54.000 0.122 0.000 1.038 200 D CB 0.803 41.721 40.800 0.197 0.000 1.142 200 D HN 0.688 nan 8.370 nan 0.000 0.575 201 E N -0.702 119.532 120.200 0.058 0.000 2.209 201 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 201 E C 1.347 177.982 176.600 0.058 0.000 0.993 201 E CA 1.250 57.682 56.400 0.053 0.000 0.819 201 E CB -0.390 29.339 29.700 0.048 0.000 0.745 201 E HN 0.414 nan 8.360 nan 0.000 0.477 202 A N 0.765 123.620 122.820 0.059 0.000 2.275 202 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 202 A C 1.747 179.351 177.584 0.033 0.000 1.201 202 A CA 0.478 52.546 52.037 0.052 0.000 0.843 202 A CB -0.191 18.845 19.000 0.059 0.000 0.873 202 A HN 0.483 nan 8.150 nan 0.000 0.492 203 G N -0.891 107.925 108.800 0.027 0.000 2.136 203 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 203 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 203 G C 0.305 175.159 174.900 -0.077 0.000 0.989 203 G CA 0.377 45.479 45.100 0.004 0.000 0.682 203 G HN 0.560 nan 8.290 nan 0.000 0.522 204 T N 0.666 115.168 114.554 -0.088 0.000 2.870 204 T HA 0.456 4.806 4.350 -0.000 0.000 0.300 204 T C 0.516 175.026 174.700 -0.318 0.000 0.989 204 T CA 0.027 61.990 62.100 -0.228 0.000 1.139 204 T CB 2.081 70.793 68.868 -0.260 0.000 0.920 204 T HN 0.413 nan 8.240 nan 0.000 0.537 205 V N 4.824 124.524 119.914 -0.357 0.000 2.398 205 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 205 V C -0.906 175.068 176.094 -0.199 0.000 1.026 205 V CA -0.849 61.324 62.300 -0.213 0.000 0.868 205 V CB 0.703 32.471 31.823 -0.091 0.000 0.982 205 V HN 0.780 nan 8.190 nan 0.000 0.443 206 Y N 3.174 123.521 120.300 0.078 0.000 2.352 206 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 206 Y C -0.034 175.889 175.900 0.039 0.000 0.992 206 Y CA -0.885 57.276 58.100 0.100 0.000 1.100 206 Y CB 2.093 40.597 38.460 0.075 0.000 1.192 206 Y HN 0.349 nan 8.280 nan 0.000 0.458 207 V N 2.122 122.119 119.914 0.139 0.000 2.841 207 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 207 V C -0.298 175.809 176.094 0.022 0.000 1.090 207 V CA -0.946 61.337 62.300 -0.028 0.000 0.930 207 V CB 2.358 33.957 31.823 -0.374 0.000 1.014 207 V HN 0.873 nan 8.190 nan 0.000 0.425 208 T N 0.767 115.346 114.554 0.041 0.000 2.952 208 T HA 0.859 5.209 4.350 -0.000 0.000 0.286 208 T C -0.755 173.970 174.700 0.041 0.000 1.024 208 T CA -0.726 61.412 62.100 0.064 0.000 1.029 208 T CB 2.045 70.987 68.868 0.122 0.000 1.094 208 T HN 0.829 nan 8.240 nan 0.000 0.515 209 E N 0.158 120.342 120.200 -0.026 0.000 2.340 209 E HA 0.247 4.597 4.350 -0.000 0.000 0.273 209 E C 0.352 176.678 176.600 -0.456 0.000 0.891 209 E CA -1.037 55.236 56.400 -0.213 0.000 0.757 209 E CB 1.203 30.796 29.700 -0.178 0.000 1.231 209 E HN 0.732 nan 8.360 nan 0.000 0.439 210 H N 2.469 120.849 119.070 -1.150 0.000 2.456 210 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 210 H C 0.933 175.929 175.328 -0.552 0.000 1.079 210 H CA 1.937 57.172 56.048 -1.355 0.000 1.322 210 H CB 0.362 29.225 29.762 -1.498 0.000 1.388 210 H HN 0.599 nan 8.280 nan 0.000 0.538 211 N N -0.642 117.899 118.700 -0.266 0.000 2.416 211 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 211 N C 1.269 176.698 175.510 -0.135 0.000 1.036 211 N CA 1.303 54.275 53.050 -0.130 0.000 0.901 211 N CB 0.234 38.669 38.487 -0.086 0.000 0.976 211 N HN 0.214 nan 8.380 nan 0.000 0.444 212 T N -1.477 112.993 114.554 -0.141 0.000 3.092 212 T HA 0.165 4.515 4.350 -0.000 0.000 0.273 212 T C -0.412 174.251 174.700 -0.061 0.000 0.898 212 T CA -0.237 61.815 62.100 -0.080 0.000 0.868 212 T CB -0.080 68.756 68.868 -0.053 0.000 1.228 212 T HN 0.192 nan 8.240 nan 0.000 0.555 213 N N 1.828 120.483 118.700 -0.075 0.000 2.741 213 N HA -0.129 4.611 4.740 -0.000 0.000 0.251 213 N C -0.318 175.183 175.510 -0.015 0.000 1.112 213 N CA 0.901 53.926 53.050 -0.042 0.000 0.750 213 N CB -1.116 37.351 38.487 -0.034 0.000 1.119 213 N HN 0.626 nan 8.380 nan 0.000 0.561 214 Q N -0.289 119.508 119.800 -0.005 0.000 2.301 214 Q HA 0.681 5.021 4.340 -0.000 0.000 0.267 214 Q C -0.317 175.711 176.000 0.046 0.000 1.035 214 Q CA -0.771 55.055 55.803 0.040 0.000 0.856 214 Q CB 2.436 31.205 28.738 0.052 0.000 1.337 214 Q HN -0.007 nan 8.270 nan 0.000 0.450 215 V N 2.393 122.372 119.914 0.107 0.000 2.398 215 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 215 V C -0.196 176.022 176.094 0.207 0.000 1.026 215 V CA -0.667 61.720 62.300 0.144 0.000 0.868 215 V CB 1.334 33.254 31.823 0.160 0.000 0.982 215 V HN 0.607 nan 8.190 nan 0.000 0.443 216 V N 2.953 122.980 119.914 0.188 0.000 2.919 216 V HA 0.884 5.004 4.120 -0.000 0.000 0.316 216 V C -0.603 175.643 176.094 0.253 0.000 1.077 216 V CA -0.858 61.570 62.300 0.214 0.000 0.977 216 V CB 1.872 33.827 31.823 0.219 0.000 1.039 216 V HN 0.997 nan 8.190 nan 0.000 0.441 217 K N 2.665 123.162 120.400 0.162 0.000 2.443 217 K HA 0.858 5.178 4.320 -0.000 0.000 0.251 217 K C -1.890 174.632 176.600 -0.130 0.000 0.972 217 K CA -0.971 55.298 56.287 -0.030 0.000 0.833 217 K CB 2.430 34.769 32.500 -0.268 0.000 1.317 217 K HN 0.725 nan 8.250 nan 0.000 0.441 218 L N 3.050 124.099 121.223 -0.291 0.000 2.441 218 L HA 0.400 4.740 4.340 -0.000 0.000 0.270 218 L C -1.349 175.339 176.870 -0.303 0.000 0.973 218 L CA -0.614 53.975 54.840 -0.418 0.000 0.842 218 L CB 1.554 43.100 42.059 -0.855 0.000 1.239 218 L HN 0.742 nan 8.230 nan 0.000 0.406 219 L N 4.083 125.176 121.223 -0.217 0.000 2.467 219 L HA 0.428 4.768 4.340 -0.000 0.000 0.270 219 L C 0.984 177.780 176.870 -0.123 0.000 1.205 219 L CA -0.327 54.424 54.840 -0.148 0.000 0.828 219 L CB 0.507 42.512 42.059 -0.090 0.000 1.101 219 L HN 0.813 nan 8.230 nan 0.000 0.479 220 A N 2.016 124.790 122.820 -0.076 0.000 2.566 220 A HA 0.365 4.685 4.320 -0.000 0.000 0.245 220 A C 1.290 178.856 177.584 -0.031 0.000 1.056 220 A CA 0.583 52.600 52.037 -0.034 0.000 0.757 220 A CB -0.506 18.495 19.000 0.002 0.000 0.979 220 A HN 1.153 nan 8.150 nan 0.000 0.508 221 G N 1.450 110.235 108.800 -0.026 0.000 2.179 221 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 221 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 221 G C 0.725 175.598 174.900 -0.045 0.000 0.977 221 G CA 0.846 45.931 45.100 -0.024 0.000 0.641 221 G HN 1.776 nan 8.290 nan 0.000 0.533 222 S N -0.561 115.094 115.700 -0.074 0.000 2.603 222 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 222 S C 1.572 176.111 174.600 -0.102 0.000 1.317 222 S CA 0.973 59.121 58.200 -0.087 0.000 1.012 222 S CB 1.038 64.173 63.200 -0.108 0.000 0.926 222 S HN 0.459 nan 8.310 nan 0.000 0.539 223 T N 1.594 116.099 114.554 -0.083 0.000 3.022 223 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 223 T C 0.335 174.983 174.700 -0.086 0.000 1.060 223 T CA 0.471 62.527 62.100 -0.073 0.000 1.013 223 T CB 0.047 68.889 68.868 -0.044 0.000 0.982 223 T HN 0.814 nan 8.240 nan 0.000 0.508 224 T N 0.636 115.130 114.554 -0.100 0.000 2.921 224 T HA 0.610 4.960 4.350 -0.000 0.000 0.297 224 T C -0.198 174.423 174.700 -0.131 0.000 1.013 224 T CA -0.875 61.169 62.100 -0.094 0.000 0.990 224 T CB 1.887 70.724 68.868 -0.051 0.000 1.023 224 T HN 0.089 nan 8.240 nan 0.000 0.447 225 S N 2.423 118.037 115.700 -0.143 0.000 2.632 225 S HA 0.750 5.220 4.470 -0.000 0.000 0.267 225 S C 0.356 174.940 174.600 -0.028 0.000 1.276 225 S CA -0.519 57.603 58.200 -0.130 0.000 0.998 225 S CB 0.803 63.956 63.200 -0.078 0.000 0.953 225 S HN 1.277 nan 8.310 nan 0.000 0.547 226 T N -2.107 112.446 114.554 -0.001 0.000 2.916 226 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 226 T C -0.647 174.095 174.700 0.070 0.000 1.055 226 T CA -0.893 61.224 62.100 0.028 0.000 1.009 226 T CB 0.997 69.873 68.868 0.013 0.000 1.118 226 T HN 0.530 nan 8.240 nan 0.000 0.497 227 V N 2.488 122.445 119.914 0.072 0.000 2.407 227 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 227 V C -0.106 176.049 176.094 0.102 0.000 1.037 227 V CA -0.824 61.536 62.300 0.100 0.000 0.900 227 V CB 0.709 32.582 31.823 0.083 0.000 0.983 227 V HN 0.731 nan 8.190 nan 0.000 0.459 228 L N 8.031 129.348 121.223 0.156 0.000 2.426 228 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 228 L C -1.520 175.393 176.870 0.072 0.000 1.169 228 L CA -1.061 53.848 54.840 0.115 0.000 0.836 228 L CB 0.169 42.353 42.059 0.208 0.000 1.112 228 L HN 0.486 nan 8.230 nan 0.000 0.465 229 P HA 0.088 nan 4.420 nan 0.000 0.225 229 P C -0.525 176.710 177.300 -0.108 0.000 1.768 229 P CA -0.108 62.959 63.100 -0.055 0.000 0.943 229 P CB -0.386 31.270 31.700 -0.073 0.000 1.936 230 F N 0.880 120.841 119.950 0.019 0.000 2.406 230 F HA 0.161 4.688 4.527 -0.000 0.000 0.327 230 F C 2.246 178.053 175.800 0.012 0.000 1.153 230 F CA 0.482 58.490 58.000 0.013 0.000 1.218 230 F CB 0.803 39.814 39.000 0.017 0.000 1.215 230 F HN 0.041 nan 8.300 nan 0.000 0.570 231 T N -2.657 112.023 114.554 0.210 0.000 3.098 231 T HA 0.172 4.522 4.350 -0.000 0.000 0.246 231 T C 1.681 176.434 174.700 0.090 0.000 0.983 231 T CA 0.517 62.686 62.100 0.115 0.000 1.094 231 T CB -0.480 68.430 68.868 0.070 0.000 1.035 231 T HN 0.609 nan 8.240 nan 0.000 0.456 232 G N 1.794 110.648 108.800 0.088 0.000 3.262 232 G HA2 0.411 4.371 3.960 -0.000 0.000 0.228 232 G HA3 0.411 4.371 3.960 -0.000 0.000 0.228 232 G C 0.319 175.237 174.900 0.030 0.000 1.197 232 G CA -0.447 44.683 45.100 0.051 0.000 0.819 232 G HN 0.483 nan 8.290 nan 0.000 0.531 233 L N 0.967 122.205 121.223 0.026 0.000 2.453 233 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 233 L C -0.088 176.773 176.870 -0.016 0.000 1.182 233 L CA -0.377 54.453 54.840 -0.016 0.000 0.858 233 L CB 0.694 42.719 42.059 -0.057 0.000 1.120 233 L HN 0.038 nan 8.230 nan 0.000 0.474 234 N N 1.526 120.213 118.700 -0.022 0.000 2.519 234 N HA 0.172 4.912 4.740 -0.000 0.000 0.286 234 N C -0.815 174.690 175.510 -0.009 0.000 1.079 234 N CA -0.305 52.735 53.050 -0.018 0.000 0.878 234 N CB 1.158 39.637 38.487 -0.013 0.000 1.375 234 N HN 0.586 nan 8.380 nan 0.000 0.514 235 T N 1.994 116.553 114.554 0.008 0.000 3.860 235 T HA -0.089 4.261 4.350 -0.000 0.000 0.378 235 T C -2.741 172.026 174.700 0.111 0.000 0.761 235 T CA -0.154 62.001 62.100 0.092 0.000 2.004 235 T CB -1.298 67.622 68.868 0.087 0.000 1.778 235 T HN 0.523 nan 8.240 nan 0.000 0.801 236 P HA 0.250 nan 4.420 nan 0.000 0.264 236 P C 0.756 178.149 177.300 0.156 0.000 1.229 236 P CA -0.131 62.990 63.100 0.035 0.000 0.780 236 P CB 0.530 32.201 31.700 -0.048 0.000 0.808 237 L N 1.932 123.155 121.223 0.000 0.000 2.556 237 L HA 0.430 4.770 4.340 -0.000 0.000 0.226 237 L C 1.062 177.861 176.870 -0.118 0.000 1.089 237 L CA 0.225 54.973 54.840 -0.153 0.000 0.864 237 L CB 0.113 41.922 42.059 -0.416 0.000 1.067 237 L HN 0.336 nan 8.230 nan 0.000 0.477 238 A N -0.072 122.707 122.820 -0.069 0.000 2.594 238 A HA 0.704 5.024 4.320 -0.000 0.000 0.295 238 A C -1.620 175.947 177.584 -0.028 0.000 1.071 238 A CA -0.403 51.599 52.037 -0.059 0.000 0.685 238 A CB 2.419 21.362 19.000 -0.095 0.000 1.285 238 A HN -0.197 nan 8.150 nan 0.000 0.405 239 V N 0.263 120.175 119.914 -0.003 0.000 2.971 239 V HA 0.923 5.043 4.120 -0.000 0.000 0.309 239 V C -0.504 175.600 176.094 0.017 0.000 1.130 239 V CA 0.313 62.623 62.300 0.017 0.000 0.964 239 V CB 1.846 33.692 31.823 0.040 0.000 1.029 239 V HN 2.317 nan 8.190 nan 0.000 0.427 240 A N 4.201 127.045 122.820 0.040 0.000 2.556 240 A HA 0.932 5.252 4.320 -0.000 0.000 0.294 240 A C -1.539 176.074 177.584 0.047 0.000 1.091 240 A CA -0.395 51.653 52.037 0.020 0.000 0.704 240 A CB 2.191 21.182 19.000 -0.014 0.000 1.300 240 A HN 1.740 nan 8.150 nan 0.000 0.406 241 V N 2.100 122.007 119.914 -0.011 0.000 2.623 241 V HA 0.581 4.701 4.120 -0.000 0.000 0.304 241 V C -1.205 174.903 176.094 0.024 0.000 1.054 241 V CA -0.460 61.811 62.300 -0.048 0.000 0.882 241 V CB 1.663 33.316 31.823 -0.282 0.000 1.002 241 V HN 1.187 nan 8.190 nan 0.000 0.424 242 D N 4.127 124.594 120.400 0.112 0.000 2.506 242 D HA 0.261 4.901 4.640 -0.000 0.000 0.272 242 D C 1.251 177.527 176.300 -0.041 0.000 1.214 242 D CA 0.266 54.298 54.000 0.054 0.000 1.067 242 D CB 1.110 41.996 40.800 0.144 0.000 1.117 242 D HN 0.504 nan 8.370 nan 0.000 0.578 243 S N -1.291 114.322 115.700 -0.145 0.000 2.453 243 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 243 S C 0.929 175.343 174.600 -0.310 0.000 1.005 243 S CA 0.542 58.543 58.200 -0.331 0.000 0.949 243 S CB -0.351 62.484 63.200 -0.607 0.000 0.774 243 S HN 0.422 nan 8.310 nan 0.000 0.510 244 D N 1.683 122.019 120.400 -0.107 0.000 2.371 244 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 244 D C 0.647 177.026 176.300 0.131 0.000 0.986 244 D CA 0.254 54.331 54.000 0.129 0.000 0.899 244 D CB -0.189 40.567 40.800 -0.073 0.000 0.902 244 D HN 0.427 nan 8.370 nan 0.000 0.530 245 R N -1.066 119.447 120.500 0.021 0.000 3.872 245 R HA -0.116 4.224 4.340 -0.000 0.000 0.341 245 R C -0.203 176.063 176.300 -0.056 0.000 1.172 245 R CA 0.511 56.591 56.100 -0.033 0.000 0.901 245 R CB -3.053 27.175 30.300 -0.120 0.000 1.422 245 R HN 0.112 nan 8.270 nan 0.000 0.523 246 T N 1.203 115.726 114.554 -0.050 0.000 2.919 246 T HA 0.363 4.713 4.350 -0.000 0.000 0.302 246 T C 0.567 175.153 174.700 -0.190 0.000 1.031 246 T CA -0.133 61.877 62.100 -0.151 0.000 1.127 246 T CB 1.717 70.454 68.868 -0.218 0.000 0.952 246 T HN 0.007 nan 8.240 nan 0.000 0.540 247 V N 4.123 123.887 119.914 -0.251 0.000 2.435 247 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 247 V C -0.988 175.046 176.094 -0.099 0.000 1.030 247 V CA -0.847 61.379 62.300 -0.123 0.000 0.881 247 V CB 0.856 32.646 31.823 -0.055 0.000 0.983 247 V HN 0.795 nan 8.190 nan 0.000 0.445 248 Y N 2.624 122.953 120.300 0.048 0.000 2.393 248 Y HA 0.753 5.303 4.550 -0.001 0.000 0.341 248 Y C -0.158 175.742 175.900 0.000 0.000 0.988 248 Y CA -1.055 57.084 58.100 0.066 0.000 1.078 248 Y CB 2.291 40.777 38.460 0.043 0.000 1.203 248 Y HN 0.341 nan 8.280 nan 0.000 0.453 249 V N 2.262 122.231 119.914 0.092 0.000 2.577 249 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 249 V C -0.455 175.604 176.094 -0.058 0.000 1.042 249 V CA -1.188 61.061 62.300 -0.084 0.000 0.872 249 V CB 1.778 33.362 31.823 -0.399 0.000 0.998 249 V HN 0.892 nan 8.190 nan 0.000 0.423 250 A N 2.482 125.263 122.820 -0.066 0.000 2.457 250 A HA 0.378 4.698 4.320 -0.000 0.000 0.298 250 A C 0.121 177.648 177.584 -0.097 0.000 1.288 250 A CA -0.022 51.963 52.037 -0.087 0.000 0.956 250 A CB -0.296 18.638 19.000 -0.110 0.000 1.135 250 A HN 0.817 nan 8.150 nan 0.000 0.535 251 D N 2.286 122.633 120.400 -0.087 0.000 2.563 251 D HA 0.177 4.817 4.640 -0.000 0.000 0.222 251 D C 1.342 177.605 176.300 -0.062 0.000 1.145 251 D CA -0.268 53.686 54.000 -0.076 0.000 1.001 251 D CB 0.327 41.087 40.800 -0.067 0.000 1.049 251 D HN 0.490 nan 8.370 nan 0.000 0.515 252 R N 2.067 122.527 120.500 -0.066 0.000 2.091 252 R HA -0.060 4.279 4.340 -0.000 0.000 0.238 252 R C 2.001 178.274 176.300 -0.045 0.000 1.136 252 R CA 1.991 58.048 56.100 -0.072 0.000 0.959 252 R CB -0.908 29.334 30.300 -0.096 0.000 0.856 252 R HN 0.390 nan 8.270 nan 0.000 0.437 253 G N -0.430 108.354 108.800 -0.027 0.000 2.470 253 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 253 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 253 G C 0.886 175.776 174.900 -0.017 0.000 1.121 253 G CA 0.769 45.859 45.100 -0.016 0.000 0.766 253 G HN 0.394 nan 8.290 nan 0.000 0.553 254 N N 0.563 119.251 118.700 -0.020 0.000 2.187 254 N HA 0.087 4.827 4.740 -0.000 0.000 0.212 254 N C -0.190 175.309 175.510 -0.018 0.000 1.152 254 N CA -0.053 52.989 53.050 -0.014 0.000 0.872 254 N CB 0.634 39.117 38.487 -0.007 0.000 1.025 254 N HN 0.133 nan 8.380 nan 0.000 0.514 255 D N 1.419 121.800 120.400 -0.032 0.000 2.699 255 D HA -0.167 4.473 4.640 -0.000 0.000 0.239 255 D C -0.176 176.099 176.300 -0.043 0.000 1.136 255 D CA 0.861 54.835 54.000 -0.042 0.000 0.668 255 D CB -0.465 40.316 40.800 -0.031 0.000 1.060 255 D HN 0.597 nan 8.370 nan 0.000 0.429 256 R N -2.912 117.561 120.500 -0.044 0.000 2.752 256 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 256 R C -1.294 174.993 176.300 -0.021 0.000 1.026 256 R CA -1.026 55.066 56.100 -0.013 0.000 0.901 256 R CB 1.307 31.624 30.300 0.028 0.000 1.243 256 R HN -0.117 nan 8.270 nan 0.000 0.463 257 V N 1.544 121.488 119.914 0.051 0.000 2.495 257 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 257 V C -0.442 175.742 176.094 0.150 0.000 1.031 257 V CA -0.753 61.603 62.300 0.094 0.000 0.871 257 V CB 1.745 33.663 31.823 0.158 0.000 0.988 257 V HN 0.533 nan 8.190 nan 0.000 0.432 258 V N 5.256 125.239 119.914 0.115 0.000 2.581 258 V HA 0.610 4.729 4.120 -0.000 0.000 0.303 258 V C -0.146 176.062 176.094 0.189 0.000 1.041 258 V CA -0.816 61.571 62.300 0.145 0.000 0.907 258 V CB 1.978 33.882 31.823 0.135 0.000 0.994 258 V HN 1.012 nan 8.190 nan 0.000 0.442 259 K N 3.496 123.973 120.400 0.127 0.000 2.375 259 K HA 0.839 5.158 4.320 -0.000 0.000 0.249 259 K C -1.590 174.980 176.600 -0.050 0.000 0.942 259 K CA -0.875 55.377 56.287 -0.058 0.000 0.806 259 K CB 2.446 34.674 32.500 -0.453 0.000 1.227 259 K HN 0.440 nan 8.250 nan 0.000 0.430 260 L N 2.634 123.759 121.223 -0.163 0.000 2.345 260 L HA 0.306 4.646 4.340 -0.000 0.000 0.274 260 L C -0.703 176.024 176.870 -0.238 0.000 0.999 260 L CA 0.053 54.710 54.840 -0.304 0.000 0.849 260 L CB 1.641 43.278 42.059 -0.704 0.000 1.220 260 L HN 0.906 nan 8.230 nan 0.000 0.422 261 T N 1.120 115.576 114.554 -0.163 0.000 2.901 261 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 261 T C 0.622 175.315 174.700 -0.012 0.000 1.012 261 T CA -0.216 61.836 62.100 -0.080 0.000 1.135 261 T CB 0.474 69.332 68.868 -0.017 0.000 0.936 261 T HN 0.739 nan 8.240 nan 0.000 0.539 262 S N 3.615 119.365 115.700 0.084 0.000 2.608 262 S HA 0.391 4.861 4.470 -0.000 0.000 0.261 262 S C 0.519 175.165 174.600 0.076 0.000 1.314 262 S CA -1.150 57.111 58.200 0.101 0.000 0.992 262 S CB 0.028 63.318 63.200 0.150 0.000 0.935 262 S HN 0.702 nan 8.310 nan 0.000 0.564 263 L N 1.219 122.409 121.223 -0.056 0.000 2.483 263 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 263 L C 1.994 178.539 176.870 -0.541 0.000 1.213 263 L CA -0.131 54.547 54.840 -0.270 0.000 0.843 263 L CB 0.080 41.910 42.059 -0.382 0.000 1.107 263 L HN 0.841 nan 8.230 nan 0.000 0.487 264 E N 1.346 121.213 120.200 -0.555 0.000 2.171 264 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 264 E C 1.899 178.206 176.600 -0.488 0.000 0.997 264 E CA 1.695 57.688 56.400 -0.679 0.000 0.810 264 E CB -0.044 29.471 29.700 -0.310 0.000 0.738 264 E HN 0.677 nan 8.360 nan 0.000 0.467 265 H N -2.462 116.443 119.070 -0.274 0.000 2.561 265 H HA -0.046 4.510 4.556 -0.000 0.000 0.278 265 H C 0.709 175.859 175.328 -0.297 0.000 1.014 265 H CA 1.109 56.998 56.048 -0.266 0.000 1.211 265 H CB -0.170 29.420 29.762 -0.287 0.000 1.365 265 H HN 0.300 nan 8.280 nan 0.000 0.594 266 H N 0.532 119.554 119.070 -0.080 0.000 2.551 266 H HA 0.098 4.654 4.556 -0.000 0.000 0.271 266 H C 0.555 176.100 175.328 0.362 0.000 0.984 266 H CA 0.088 56.237 56.048 0.168 0.000 1.164 266 H CB 0.115 29.960 29.762 0.138 0.000 1.437 266 H HN 0.751 nan 8.280 nan 0.000 0.550 267 H N -0.728 118.454 119.070 0.187 0.000 2.517 267 H HA 0.048 4.604 4.556 -0.000 0.000 0.282 267 H C -0.036 175.311 175.328 0.032 0.000 1.023 267 H CA -0.138 56.005 56.048 0.158 0.000 1.169 267 H CB 0.427 30.243 29.762 0.090 0.000 1.454 267 H HN 0.224 nan 8.280 nan 0.000 0.556 268 H N 1.001 120.117 119.070 0.076 0.000 2.476 268 H HA 0.229 4.785 4.556 -0.000 0.000 0.328 268 H C -0.811 174.486 175.328 -0.052 0.000 1.073 268 H CA -0.742 55.261 56.048 -0.074 0.000 1.229 268 H CB 0.408 30.172 29.762 0.004 0.000 1.432 268 H HN 0.393 nan 8.280 nan 0.000 0.477 269 H N 1.834 120.821 119.070 -0.139 0.000 3.121 269 H HA 0.408 4.964 4.556 0.000 0.000 0.337 269 H C -1.355 173.913 175.328 -0.100 0.000 1.198 269 H CA -0.995 54.992 56.048 -0.102 0.000 1.274 269 H CB 0.442 30.212 29.762 0.012 0.000 1.954 269 H HN 0.830 nan 8.280 nan 0.000 0.531 270 H N 0.000 119.149 119.070 0.131 0.000 2.539 270 H HA 0.000 4.556 4.556 0.000 0.000 0.296 270 H CA 0.000 56.103 56.048 0.092 0.000 1.023 270 H CB 0.000 29.774 29.762 0.019 0.000 1.292 270 H HN 0.000 nan 8.280 nan 0.000 0.496