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 2d1t_1_A DATA FIRST_RESID 7 DATA SEQUENCE DENIVVGPKP FYPIEEGSAG TQLRKYMERY AKLGAIAFTN AVTGVDYSYA DATA SEQUENCE EYLEKSCXLG KALQNYGLVV DGRIALCSEN CEEFFIPVIA GLFIGVGVAP DATA SEQUENCE TNEIYTLREL VHSLGISKPT IVFSSKKGLD KVITVQKTVT TIKTIVILDS DATA SEQUENCE KVDYRGYQCL DTFIKRNTPP GYQASSFKTV EVDRKEQVAL IMNSSGSTGL DATA SEQUENCE PKGVQLTHEN IVTRFSHARD PIYGNQVSPG TAVLTVVPFH HGFGMFTTLG DATA SEQUENCE YLICGFRVVM LTKFDEETFL KTLQDYKCTN VILVPTLFAI LNKSELLNKY DATA SEQUENCE DLSNLVEIAS GGAPLSKEVG EAVARRFNLP GVRQGYGLTE TTSAIIITPE DATA SEQUENCE GDDKPGASGK VVPLFKAKVI DLDTKKSLGP NRRGEVCVKG PMLMKGYVNN DATA SEQUENCE PEATKELIDE EGWLHTGDIG YYDEEKHFFI VDRLKSLIKY KGYQVPPAEL DATA SEQUENCE ESVLLQHPSI FDAGVAGVPD PVAGELPGAV VVLESGKNMT EKEVMDYVAS DATA SEQUENCE QVSNAKRLRG GVRFVDEVPK GLTGKIDGRA IREILKKPV 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.325 176.300 0.042 0.000 2.045 7 D CA 0.000 54.023 54.000 0.038 0.000 0.868 7 D CB 0.000 40.820 40.800 0.033 0.000 0.688 8 E N 1.316 121.540 120.200 0.041 0.000 2.409 8 E HA -0.070 4.207 4.350 -0.122 0.000 0.198 8 E C 0.879 177.514 176.600 0.058 0.000 1.024 8 E CA 0.314 56.742 56.400 0.047 0.000 0.861 8 E CB 0.224 29.953 29.700 0.047 0.000 0.788 8 E HN 0.321 nan 8.360 nan 0.000 0.521 9 N N 0.486 119.223 118.700 0.062 0.000 2.457 9 N HA 0.001 4.668 4.740 -0.122 0.000 0.180 9 N C 0.468 175.988 175.510 0.017 0.000 1.050 9 N CA 0.490 53.595 53.050 0.092 0.000 0.906 9 N CB 0.217 38.761 38.487 0.095 0.000 0.968 9 N HN 0.170 nan 8.380 nan 0.000 0.445 10 I N 1.416 121.996 120.570 0.015 0.000 2.471 10 I HA 0.018 4.115 4.170 -0.122 0.000 0.286 10 I C -0.097 176.028 176.117 0.014 0.000 1.079 10 I CA -0.278 61.045 61.300 0.037 0.000 1.398 10 I CB 0.906 38.982 38.000 0.128 0.000 1.403 10 I HN -0.309 nan 8.210 nan 0.000 0.530 11 V N 7.704 127.623 119.914 0.009 0.000 2.370 11 V HA 0.269 4.315 4.120 -0.122 0.000 0.279 11 V C 0.088 176.216 176.094 0.057 0.000 1.029 11 V CA -0.607 61.695 62.300 0.002 0.000 0.870 11 V CB 1.506 33.341 31.823 0.020 0.000 0.984 11 V HN 0.384 nan 8.190 nan 0.000 0.451 12 V N 4.320 124.257 119.914 0.038 0.000 2.384 12 V HA 0.597 4.643 4.120 -0.122 0.000 0.287 12 V C 0.945 177.045 176.094 0.010 0.000 1.020 12 V CA -0.418 61.899 62.300 0.028 0.000 0.850 12 V CB 1.480 33.316 31.823 0.021 0.000 0.987 12 V HN 0.959 nan 8.190 nan 0.000 0.436 13 G N 6.135 114.929 108.800 -0.010 0.000 2.614 13 G HA2 0.426 4.313 3.960 -0.122 0.000 0.239 13 G HA3 0.426 4.313 3.960 -0.122 0.000 0.239 13 G C -2.094 172.783 174.900 -0.038 0.000 1.240 13 G CA -0.533 44.535 45.100 -0.053 0.000 0.842 13 G HN 0.575 nan 8.290 nan 0.000 0.584 14 P HA 0.247 nan 4.420 nan 0.000 0.289 14 P C -0.415 176.887 177.300 0.002 0.000 1.299 14 P CA -0.573 62.532 63.100 0.009 0.000 0.766 14 P CB 1.027 32.771 31.700 0.073 0.000 1.226 15 K N 0.626 121.039 120.400 0.023 0.000 2.270 15 K HA 0.280 4.527 4.320 -0.122 0.000 0.276 15 K C -1.847 174.787 176.600 0.056 0.000 1.023 15 K CA -1.345 54.953 56.287 0.020 0.000 0.955 15 K CB -0.245 32.254 32.500 -0.001 0.000 0.975 15 K HN 0.430 nan 8.250 nan 0.000 0.471 16 P HA -0.024 nan 4.420 nan 0.000 0.275 16 P C 0.254 177.622 177.300 0.112 0.000 1.228 16 P CA -0.168 63.018 63.100 0.142 0.000 0.786 16 P CB 0.487 32.278 31.700 0.151 0.000 0.927 17 F N 1.925 121.891 119.950 0.027 0.000 2.134 17 F HA -0.103 4.349 4.527 -0.126 0.000 0.299 17 F C 0.503 176.138 175.800 -0.275 0.000 1.097 17 F CA 1.329 59.234 58.000 -0.158 0.000 1.264 17 F CB -0.239 38.601 39.000 -0.267 0.000 1.001 17 F HN 0.186 nan 8.300 nan 0.000 0.479 18 Y N 1.521 121.975 120.300 0.256 0.000 2.385 18 Y HA 0.369 4.849 4.550 -0.116 0.000 0.341 18 Y C -2.085 173.862 175.900 0.077 0.000 0.965 18 Y CA -3.568 54.626 58.100 0.156 0.000 1.180 18 Y CB -0.169 38.422 38.460 0.218 0.000 1.139 18 Y HN -0.112 nan 8.280 nan 0.000 0.502 19 P HA 0.000 nan 4.420 nan 0.000 0.268 19 P C -0.003 177.363 177.300 0.110 0.000 1.208 19 P CA -0.042 63.108 63.100 0.085 0.000 0.777 19 P CB 0.751 32.475 31.700 0.040 0.000 0.875 20 I N 1.671 122.278 120.570 0.062 0.000 2.752 20 I HA -0.074 4.023 4.170 -0.122 0.000 0.289 20 I C 1.279 177.440 176.117 0.073 0.000 1.197 20 I CA 0.655 61.988 61.300 0.055 0.000 1.432 20 I CB -0.064 37.939 38.000 0.005 0.000 1.359 20 I HN 0.330 nan 8.210 nan 0.000 0.571 21 E N 4.419 124.682 120.200 0.106 0.000 2.345 21 E HA 0.135 4.411 4.350 -0.122 0.000 0.259 21 E C -0.219 176.431 176.600 0.083 0.000 1.117 21 E CA -0.556 55.910 56.400 0.109 0.000 0.913 21 E CB 0.813 30.608 29.700 0.157 0.000 1.057 21 E HN 0.459 nan 8.360 nan 0.000 0.432 22 E N -0.215 120.024 120.200 0.064 0.000 2.392 22 E HA 0.431 4.707 4.350 -0.122 0.000 0.259 22 E C 0.222 176.859 176.600 0.062 0.000 1.108 22 E CA 0.342 56.770 56.400 0.046 0.000 0.916 22 E CB 1.003 30.718 29.700 0.025 0.000 0.989 22 E HN 0.799 nan 8.360 nan 0.000 0.432 23 G N 0.429 109.258 108.800 0.048 0.000 2.662 23 G HA2 -0.118 3.769 3.960 -0.122 0.000 0.686 23 G HA3 -0.118 3.769 3.960 -0.122 0.000 0.686 23 G C 0.204 175.159 174.900 0.091 0.000 1.271 23 G CA -0.405 44.728 45.100 0.055 0.000 0.816 23 G HN 1.234 nan 8.290 nan 0.000 0.608 24 S N 0.095 115.850 115.700 0.091 0.000 2.606 24 S HA 0.630 5.027 4.470 -0.122 0.000 0.257 24 S C 2.013 176.818 174.600 0.342 0.000 1.327 24 S CA 0.770 59.072 58.200 0.171 0.000 0.984 24 S CB 1.324 64.553 63.200 0.048 0.000 0.941 24 S HN 2.390 nan 8.310 nan 0.000 0.576 25 A N 1.288 124.429 122.820 0.535 0.000 1.972 25 A HA 0.163 4.410 4.320 -0.122 0.000 0.219 25 A C 2.180 180.074 177.584 0.516 0.000 1.169 25 A CA 1.593 53.874 52.037 0.406 0.000 0.635 25 A CB -1.777 17.268 19.000 0.076 0.000 0.810 25 A HN 1.142 nan 8.150 nan 0.000 0.446 26 G N -0.996 108.124 108.800 0.533 0.000 2.421 26 G HA2 -0.149 3.738 3.960 -0.122 0.000 0.216 26 G HA3 -0.149 3.738 3.960 -0.122 0.000 0.216 26 G C 1.572 176.760 174.900 0.480 0.000 1.171 26 G CA 1.589 47.075 45.100 0.643 0.000 0.775 26 G HN 0.410 nan 8.290 nan 0.000 0.543 27 T N 0.956 115.681 114.554 0.284 0.000 2.746 27 T HA -0.127 4.150 4.350 -0.122 0.000 0.267 27 T C 2.487 177.298 174.700 0.186 0.000 1.039 27 T CA 1.598 63.782 62.100 0.141 0.000 1.142 27 T CB -0.187 68.731 68.868 0.084 0.000 0.866 27 T HN 0.389 nan 8.240 nan 0.000 0.444 28 Q N 0.302 120.277 119.800 0.292 0.000 2.079 28 Q HA 0.046 4.313 4.340 -0.122 0.000 0.200 28 Q C 2.449 178.644 176.000 0.326 0.000 0.974 28 Q CA 1.009 57.010 55.803 0.330 0.000 0.840 28 Q CB -0.373 28.629 28.738 0.441 0.000 0.898 28 Q HN 0.447 nan 8.270 nan 0.000 0.430 29 L N 0.436 121.870 121.223 0.351 0.000 2.042 29 L HA -0.201 4.066 4.340 -0.122 0.000 0.210 29 L C 2.744 179.833 176.870 0.364 0.000 1.076 29 L CA 0.976 56.000 54.840 0.307 0.000 0.749 29 L CB -0.358 41.932 42.059 0.386 0.000 0.893 29 L HN 0.182 nan 8.230 nan 0.000 0.432 30 R N 0.718 121.438 120.500 0.367 0.000 2.081 30 R HA -0.199 4.067 4.340 -0.122 0.000 0.235 30 R C 2.234 178.568 176.300 0.056 0.000 1.131 30 R CA 1.732 57.936 56.100 0.173 0.000 0.960 30 R CB -0.281 29.909 30.300 -0.183 0.000 0.856 30 R HN 0.348 nan 8.270 nan 0.000 0.436 31 K N -0.642 119.757 120.400 -0.001 0.000 2.009 31 K HA -0.205 4.042 4.320 -0.122 0.000 0.210 31 K C 2.015 178.427 176.600 -0.313 0.000 1.049 31 K CA 1.763 57.946 56.287 -0.174 0.000 0.929 31 K CB -0.306 32.057 32.500 -0.228 0.000 0.714 31 K HN 0.136 nan 8.250 nan 0.000 0.440 32 Y N 0.625 120.833 120.300 -0.154 0.000 2.220 32 Y HA -0.068 4.449 4.550 -0.056 0.000 0.291 32 Y C 2.451 178.126 175.900 -0.374 0.000 1.129 32 Y CA 1.466 59.364 58.100 -0.336 0.000 1.161 32 Y CB -0.149 38.191 38.460 -0.201 0.000 0.997 32 Y HN 0.025 nan 8.280 nan 0.000 0.522 33 M N -0.505 119.168 119.600 0.122 0.000 2.159 33 M HA -0.233 4.173 4.480 -0.122 0.000 0.263 33 M C 2.054 178.415 176.300 0.103 0.000 1.063 33 M CA 1.830 57.286 55.300 0.260 0.000 1.110 33 M CB -0.239 32.619 32.600 0.429 0.000 1.374 33 M HN 0.151 nan 8.290 nan 0.000 0.411 34 E N 0.597 120.798 120.200 0.002 0.000 2.106 34 E HA -0.179 4.098 4.350 -0.122 0.000 0.192 34 E C 1.940 178.457 176.600 -0.138 0.000 0.984 34 E CA 1.269 57.650 56.400 -0.032 0.000 0.806 34 E CB -0.060 29.610 29.700 -0.050 0.000 0.750 34 E HN 0.299 nan 8.360 nan 0.000 0.458 35 R N -0.938 119.367 120.500 -0.325 0.000 2.080 35 R HA -0.200 4.067 4.340 -0.122 0.000 0.236 35 R C 1.854 177.950 176.300 -0.340 0.000 1.137 35 R CA 1.908 57.758 56.100 -0.417 0.000 0.943 35 R CB -0.398 29.486 30.300 -0.693 0.000 0.846 35 R HN 0.286 nan 8.270 nan 0.000 0.431 36 Y N -0.063 120.109 120.300 -0.214 0.000 2.373 36 Y HA 0.097 4.595 4.550 -0.087 0.000 0.293 36 Y C 2.330 178.148 175.900 -0.137 0.000 1.129 36 Y CA 0.461 58.353 58.100 -0.346 0.000 1.226 36 Y CB -0.729 37.135 38.460 -0.993 0.000 1.000 36 Y HN 0.214 nan 8.280 nan 0.000 0.549 37 A N 0.459 123.346 122.820 0.112 0.000 1.883 37 A HA -0.203 4.044 4.320 -0.122 0.000 0.217 37 A C 2.333 179.982 177.584 0.108 0.000 1.186 37 A CA 2.155 54.303 52.037 0.186 0.000 0.624 37 A CB -0.705 18.408 19.000 0.188 0.000 0.822 37 A HN 0.288 nan 8.150 nan 0.000 0.444 38 K N -0.992 119.435 120.400 0.044 0.000 2.217 38 K HA 0.017 4.263 4.320 -0.122 0.000 0.202 38 K C 1.960 178.580 176.600 0.033 0.000 1.051 38 K CA 1.021 57.324 56.287 0.026 0.000 0.952 38 K CB -0.917 31.577 32.500 -0.011 0.000 0.736 38 K HN 0.542 nan 8.250 nan 0.000 0.453 39 L N 0.123 121.368 121.223 0.038 0.000 2.201 39 L HA 0.153 4.420 4.340 -0.122 0.000 0.212 39 L C 1.382 178.295 176.870 0.072 0.000 1.105 39 L CA 2.208 57.080 54.840 0.054 0.000 0.775 39 L CB -0.474 41.631 42.059 0.076 0.000 0.913 39 L HN 0.508 nan 8.230 nan 0.000 0.440 40 G N -1.698 107.161 108.800 0.098 0.000 2.130 40 G HA2 -0.111 3.776 3.960 -0.122 0.000 0.216 40 G HA3 -0.111 3.776 3.960 -0.122 0.000 0.216 40 G C 0.383 175.366 174.900 0.138 0.000 0.999 40 G CA 0.197 45.363 45.100 0.111 0.000 0.686 40 G HN 0.848 nan 8.290 nan 0.000 0.515 41 A N -0.445 122.483 122.820 0.181 0.000 2.304 41 A HA 0.802 5.049 4.320 -0.122 0.000 0.271 41 A C 0.505 178.286 177.584 0.328 0.000 1.091 41 A CA -0.295 51.871 52.037 0.215 0.000 0.812 41 A CB 0.540 19.632 19.000 0.153 0.000 1.056 41 A HN 0.767 nan 8.150 nan 0.000 0.489 42 I N 1.096 121.806 120.570 0.233 0.000 2.365 42 I HA 0.337 4.434 4.170 -0.122 0.000 0.291 42 I C 1.182 177.304 176.117 0.009 0.000 1.004 42 I CA -0.128 61.252 61.300 0.134 0.000 1.311 42 I CB 1.713 39.756 38.000 0.071 0.000 1.401 42 I HN 0.777 nan 8.210 nan 0.000 0.491 43 A N 6.403 129.030 122.820 -0.322 0.000 1.901 43 A HA 0.300 4.547 4.320 -0.122 0.000 0.210 43 A C 0.401 177.520 177.584 -0.775 0.000 1.208 43 A CA 0.870 52.334 52.037 -0.954 0.000 0.644 43 A CB 0.170 18.320 19.000 -1.416 0.000 0.863 43 A HN 0.538 nan 8.150 nan 0.000 0.454 44 F N -0.766 119.003 119.950 -0.302 0.000 2.565 44 F HA 0.562 5.014 4.527 -0.125 0.000 0.313 44 F C -0.347 175.432 175.800 -0.035 0.000 1.091 44 F CA -0.330 57.564 58.000 -0.178 0.000 0.915 44 F CB 2.624 41.514 39.000 -0.183 0.000 1.208 44 F HN -0.203 nan 8.300 nan 0.000 0.453 45 T N 1.757 116.377 114.554 0.111 0.000 2.921 45 T HA 0.205 4.481 4.350 -0.122 0.000 0.297 45 T C -1.012 173.687 174.700 -0.003 0.000 1.013 45 T CA -0.894 61.202 62.100 -0.007 0.000 0.990 45 T CB 1.410 70.128 68.868 -0.251 0.000 1.023 45 T HN 0.565 nan 8.240 nan 0.000 0.447 46 N N 1.773 120.497 118.700 0.040 0.000 2.406 46 N HA 0.410 5.077 4.740 -0.122 0.000 0.251 46 N C 1.323 176.817 175.510 -0.027 0.000 1.069 46 N CA -0.385 52.688 53.050 0.039 0.000 0.947 46 N CB 0.610 39.147 38.487 0.082 0.000 1.111 46 N HN 0.694 nan 8.380 nan 0.000 0.497 47 A N 3.098 125.874 122.820 -0.074 0.000 1.972 47 A HA -0.102 4.145 4.320 -0.122 0.000 0.219 47 A C 1.789 179.457 177.584 0.139 0.000 1.169 47 A CA 1.238 53.258 52.037 -0.029 0.000 0.635 47 A CB -0.255 18.735 19.000 -0.016 0.000 0.810 47 A HN 0.561 nan 8.150 nan 0.000 0.446 48 V N -0.133 119.822 119.914 0.069 0.000 2.535 48 V HA -0.122 3.925 4.120 -0.122 0.000 0.246 48 V C 2.785 178.920 176.094 0.068 0.000 1.045 48 V CA 2.187 64.523 62.300 0.060 0.000 1.058 48 V CB -0.653 31.176 31.823 0.011 0.000 0.689 48 V HN 0.821 nan 8.190 nan 0.000 0.461 49 T N -3.306 111.288 114.554 0.066 0.000 3.037 49 T HA 0.283 4.560 4.350 -0.122 0.000 0.252 49 T C 1.642 176.391 174.700 0.083 0.000 1.073 49 T CA 1.024 63.160 62.100 0.060 0.000 1.091 49 T CB 0.703 69.597 68.868 0.043 0.000 0.935 49 T HN 0.891 nan 8.240 nan 0.000 0.488 50 G N 1.030 109.907 108.800 0.127 0.000 2.179 50 G HA2 -0.241 3.646 3.960 -0.122 0.000 0.260 50 G HA3 -0.241 3.646 3.960 -0.122 0.000 0.260 50 G C 0.130 175.095 174.900 0.108 0.000 0.977 50 G CA 0.007 45.211 45.100 0.174 0.000 0.641 50 G HN 0.719 nan 8.290 nan 0.000 0.533 51 V N 1.605 121.559 119.914 0.066 0.000 2.673 51 V HA 0.327 4.374 4.120 -0.122 0.000 0.303 51 V C 0.250 176.368 176.094 0.040 0.000 1.046 51 V CA 0.257 62.573 62.300 0.027 0.000 1.126 51 V CB 1.229 33.060 31.823 0.013 0.000 0.934 51 V HN 0.314 nan 8.190 nan 0.000 0.487 52 D N 2.901 123.302 120.400 0.001 0.000 2.248 52 D HA 0.434 5.000 4.640 -0.122 0.000 0.246 52 D C -0.990 175.298 176.300 -0.019 0.000 1.027 52 D CA -0.155 53.871 54.000 0.043 0.000 0.853 52 D CB 1.860 42.690 40.800 0.049 0.000 1.243 52 D HN 0.449 nan 8.370 nan 0.000 0.462 53 Y N 0.644 121.021 120.300 0.128 0.000 2.341 53 Y HA 0.194 4.670 4.550 -0.123 0.000 0.338 53 Y C 1.018 176.990 175.900 0.120 0.000 0.965 53 Y CA -0.695 57.507 58.100 0.170 0.000 1.108 53 Y CB 1.519 40.174 38.460 0.326 0.000 1.180 53 Y HN 0.213 nan 8.280 nan 0.000 0.458 54 S N 1.721 117.580 115.700 0.264 0.000 2.600 54 S HA 0.065 4.462 4.470 -0.122 0.000 0.265 54 S C 0.769 175.517 174.600 0.247 0.000 1.325 54 S CA -0.420 57.912 58.200 0.220 0.000 1.002 54 S CB 0.460 63.781 63.200 0.202 0.000 0.921 54 S HN 0.680 nan 8.310 nan 0.000 0.554 55 Y N 1.193 121.610 120.300 0.196 0.000 2.193 55 Y HA -0.157 4.321 4.550 -0.119 0.000 0.285 55 Y C 2.825 178.867 175.900 0.237 0.000 1.166 55 Y CA 1.985 60.216 58.100 0.217 0.000 1.181 55 Y CB -0.962 37.618 38.460 0.201 0.000 0.976 55 Y HN 0.871 nan 8.280 nan 0.000 0.520 56 A N 0.146 123.169 122.820 0.338 0.000 1.877 56 A HA -0.242 4.005 4.320 -0.122 0.000 0.216 56 A C 2.049 179.773 177.584 0.234 0.000 1.186 56 A CA 2.029 54.213 52.037 0.245 0.000 0.620 56 A CB -0.659 18.450 19.000 0.181 0.000 0.822 56 A HN 0.544 nan 8.150 nan 0.000 0.443 57 E N -1.807 118.546 120.200 0.255 0.000 2.077 57 E HA -0.195 4.082 4.350 -0.122 0.000 0.193 57 E C 1.896 178.648 176.600 0.253 0.000 0.989 57 E CA 1.393 57.947 56.400 0.257 0.000 0.800 57 E CB -0.305 29.591 29.700 0.326 0.000 0.746 57 E HN 0.768 nan 8.360 nan 0.000 0.452 58 Y N 0.705 121.101 120.300 0.159 0.000 2.181 58 Y HA -0.213 4.261 4.550 -0.127 0.000 0.288 58 Y C 2.252 178.198 175.900 0.078 0.000 1.146 58 Y CA 1.039 59.169 58.100 0.050 0.000 1.164 58 Y CB 0.041 38.517 38.460 0.027 0.000 0.982 58 Y HN 0.065 nan 8.280 nan 0.000 0.515 59 L N 0.446 121.856 121.223 0.312 0.000 2.027 59 L HA -0.178 4.089 4.340 -0.122 0.000 0.206 59 L C 2.249 179.241 176.870 0.202 0.000 1.074 59 L CA 2.117 57.135 54.840 0.295 0.000 0.745 59 L CB -0.881 41.366 42.059 0.313 0.000 0.898 59 L HN 0.303 nan 8.230 nan 0.000 0.433 60 E N -0.434 119.858 120.200 0.153 0.000 2.058 60 E HA -0.272 4.005 4.350 -0.122 0.000 0.194 60 E C 2.128 178.759 176.600 0.050 0.000 0.997 60 E CA 1.503 57.966 56.400 0.105 0.000 0.801 60 E CB -0.047 29.713 29.700 0.100 0.000 0.746 60 E HN 0.522 nan 8.360 nan 0.000 0.450 61 K N -0.002 120.395 120.400 -0.006 0.000 2.097 61 K HA -0.058 4.189 4.320 -0.122 0.000 0.205 61 K C 2.368 178.877 176.600 -0.151 0.000 1.050 61 K CA 1.273 57.505 56.287 -0.092 0.000 0.938 61 K CB -0.005 32.385 32.500 -0.184 0.000 0.718 61 K HN 0.008 nan 8.250 nan 0.000 0.442 62 S N 0.793 116.399 115.700 -0.157 0.000 2.368 62 S HA -0.092 4.304 4.470 -0.122 0.000 0.225 62 S C 1.404 175.961 174.600 -0.072 0.000 1.030 62 S CA 0.477 58.566 58.200 -0.186 0.000 0.999 62 S CB -0.180 62.891 63.200 -0.215 0.000 0.844 62 S HN 0.301 nan 8.310 nan 0.000 0.459 66 G N 0.700 109.396 108.800 -0.173 0.000 2.491 66 G HA2 -0.357 3.530 3.960 -0.122 0.000 0.218 66 G HA3 -0.357 3.530 3.960 -0.122 0.000 0.218 66 G C 1.417 176.331 174.900 0.023 0.000 1.180 66 G CA 1.345 46.399 45.100 -0.077 0.000 0.774 66 G HN 0.331 nan 8.290 nan 0.000 0.562 67 K N 1.123 121.443 120.400 -0.133 0.000 2.057 67 K HA 0.112 4.359 4.320 -0.122 0.000 0.207 67 K C 2.691 179.248 176.600 -0.072 0.000 1.049 67 K CA 1.631 57.896 56.287 -0.036 0.000 0.931 67 K CB -0.733 31.566 32.500 -0.336 0.000 0.714 67 K HN 0.195 nan 8.250 nan 0.000 0.440 68 A N 0.610 123.371 122.820 -0.098 0.000 1.908 68 A HA -0.118 4.129 4.320 -0.122 0.000 0.218 68 A C 2.210 179.839 177.584 0.075 0.000 1.181 68 A CA 1.705 53.695 52.037 -0.077 0.000 0.627 68 A CB -0.707 18.247 19.000 -0.077 0.000 0.818 68 A HN 0.334 nan 8.150 nan 0.000 0.445 69 L N -1.000 120.331 121.223 0.180 0.000 2.093 69 L HA -0.235 4.031 4.340 -0.122 0.000 0.208 69 L C 2.874 179.875 176.870 0.219 0.000 1.085 69 L CA 1.438 56.417 54.840 0.232 0.000 0.755 69 L CB -0.558 41.604 42.059 0.171 0.000 0.904 69 L HN 0.486 nan 8.230 nan 0.000 0.435 70 Q N -0.261 119.639 119.800 0.168 0.000 2.046 70 Q HA -0.167 4.100 4.340 -0.122 0.000 0.200 70 Q C 1.981 178.054 176.000 0.122 0.000 0.975 70 Q CA 1.387 57.280 55.803 0.149 0.000 0.836 70 Q CB -0.145 28.681 28.738 0.148 0.000 0.896 70 Q HN 0.444 nan 8.270 nan 0.000 0.428 71 N N 0.094 118.840 118.700 0.077 0.000 2.223 71 N HA -0.167 4.500 4.740 -0.122 0.000 0.185 71 N C 1.364 176.914 175.510 0.066 0.000 1.016 71 N CA 0.896 53.965 53.050 0.031 0.000 0.863 71 N CB -0.282 38.178 38.487 -0.044 0.000 0.983 71 N HN 0.322 nan 8.380 nan 0.000 0.429 72 Y N 0.193 120.484 120.300 -0.016 0.000 2.333 72 Y HA -0.020 4.457 4.550 -0.122 0.000 0.290 72 Y C 1.469 177.393 175.900 0.041 0.000 1.144 72 Y CA 1.497 59.607 58.100 0.018 0.000 1.228 72 Y CB -0.057 38.482 38.460 0.132 0.000 0.985 72 Y HN 0.160 nan 8.280 nan 0.000 0.542 73 G N -0.495 108.431 108.800 0.210 0.000 2.205 73 G HA2 -0.185 3.702 3.960 -0.122 0.000 0.180 73 G HA3 -0.185 3.702 3.960 -0.122 0.000 0.180 73 G C -0.180 174.828 174.900 0.180 0.000 1.004 73 G CA -0.045 45.126 45.100 0.118 0.000 0.670 73 G HN 0.226 nan 8.290 nan 0.000 0.496 74 L N 1.706 123.091 121.223 0.270 0.000 2.453 74 L HA 0.497 4.763 4.340 -0.122 0.000 0.272 74 L C 1.302 178.254 176.870 0.137 0.000 1.182 74 L CA -0.415 54.546 54.840 0.201 0.000 0.858 74 L CB 0.974 43.147 42.059 0.191 0.000 1.120 74 L HN 0.231 nan 8.230 nan 0.000 0.474 75 V N 1.299 121.277 119.914 0.107 0.000 3.093 75 V HA 0.477 4.523 4.120 -0.122 0.000 0.320 75 V C 0.387 176.529 176.094 0.080 0.000 1.093 75 V CA -1.046 61.304 62.300 0.084 0.000 1.016 75 V CB 1.744 33.605 31.823 0.063 0.000 1.096 75 V HN 0.386 nan 8.190 nan 0.000 0.452 76 V N 2.095 122.050 119.914 0.068 0.000 2.720 76 V HA 0.098 4.145 4.120 -0.122 0.000 0.307 76 V C 1.203 177.332 176.094 0.059 0.000 1.071 76 V CA 1.741 64.079 62.300 0.063 0.000 1.199 76 V CB -0.342 31.507 31.823 0.043 0.000 0.900 76 V HN 1.270 nan 8.190 nan 0.000 0.494 77 D N 2.134 122.575 120.400 0.067 0.000 3.077 77 D HA -0.136 4.431 4.640 -0.122 0.000 0.212 77 D C 0.828 177.164 176.300 0.061 0.000 1.125 77 D CA 1.334 55.372 54.000 0.063 0.000 0.970 77 D CB -1.037 39.793 40.800 0.049 0.000 1.110 77 D HN 0.938 nan 8.370 nan 0.000 0.419 78 G N -0.449 108.392 108.800 0.068 0.000 2.583 78 G HA2 0.508 4.395 3.960 -0.122 0.000 0.275 78 G HA3 0.508 4.395 3.960 -0.122 0.000 0.275 78 G C -0.069 174.867 174.900 0.059 0.000 1.342 78 G CA -0.281 44.859 45.100 0.067 0.000 1.030 78 G HN 0.140 nan 8.290 nan 0.000 0.520 79 R N -0.713 119.817 120.500 0.051 0.000 2.564 79 R HA 0.409 4.676 4.340 -0.122 0.000 0.284 79 R C -0.460 175.852 176.300 0.019 0.000 1.031 79 R CA -0.502 55.619 56.100 0.034 0.000 0.904 79 R CB 1.523 31.840 30.300 0.028 0.000 1.199 79 R HN 0.710 nan 8.270 nan 0.000 0.443 80 I N -1.662 118.915 120.570 0.010 0.000 3.108 80 I HA 0.974 5.071 4.170 -0.122 0.000 0.312 80 I C -0.724 175.387 176.117 -0.010 0.000 1.095 80 I CA -1.135 60.168 61.300 0.005 0.000 1.000 80 I CB 2.573 40.612 38.000 0.065 0.000 1.229 80 I HN 0.562 nan 8.210 nan 0.000 0.454 81 A N 2.872 125.686 122.820 -0.011 0.000 2.527 81 A HA 0.890 5.137 4.320 -0.122 0.000 0.293 81 A C -1.417 176.134 177.584 -0.055 0.000 1.117 81 A CA -0.667 51.341 52.037 -0.049 0.000 0.723 81 A CB 1.683 20.644 19.000 -0.065 0.000 1.313 81 A HN 0.647 nan 8.150 nan 0.000 0.411 82 L N -0.190 120.944 121.223 -0.147 0.000 2.342 82 L HA 0.697 4.964 4.340 -0.122 0.000 0.271 82 L C -0.428 176.336 176.870 -0.177 0.000 1.008 82 L CA -0.330 54.379 54.840 -0.219 0.000 0.818 82 L CB 1.976 43.719 42.059 -0.527 0.000 1.296 82 L HN 0.714 nan 8.230 nan 0.000 0.427 83 C N 1.783 120.986 119.300 -0.162 0.000 2.654 83 C HA 0.809 5.196 4.460 -0.122 0.000 0.315 83 C C -0.503 174.430 174.990 -0.095 0.000 1.054 83 C CA -0.205 58.714 59.018 -0.165 0.000 1.419 83 C CB -0.211 27.417 27.740 -0.187 0.000 1.889 83 C HN 0.793 nan 8.230 nan 0.000 0.447 84 S N 4.312 120.016 115.700 0.007 0.000 2.535 84 S HA 0.472 4.869 4.470 -0.122 0.000 0.272 84 S C -0.779 173.900 174.600 0.131 0.000 1.149 84 S CA -0.419 57.834 58.200 0.087 0.000 0.888 84 S CB 1.253 64.546 63.200 0.155 0.000 1.110 84 S HN 0.909 nan 8.310 nan 0.000 0.463 85 E N 3.023 123.248 120.200 0.042 0.000 2.428 85 E HA 0.102 4.378 4.350 -0.122 0.000 0.257 85 E C -0.534 176.055 176.600 -0.019 0.000 1.197 85 E CA -0.276 56.120 56.400 -0.006 0.000 0.974 85 E CB -0.008 29.676 29.700 -0.028 0.000 0.976 85 E HN 0.551 nan 8.360 nan 0.000 0.463 86 N N -0.120 118.473 118.700 -0.179 0.000 2.411 86 N HA 0.074 4.741 4.740 -0.122 0.000 0.261 86 N C -0.383 175.094 175.510 -0.055 0.000 1.248 86 N CA 0.156 53.012 53.050 -0.325 0.000 0.885 86 N CB -0.146 37.901 38.487 -0.732 0.000 1.062 86 N HN 0.609 nan 8.380 nan 0.000 0.471 87 C N 0.714 120.115 119.300 0.168 0.000 3.173 87 C HA 0.436 4.823 4.460 -0.122 0.000 0.310 87 C C 1.400 176.556 174.990 0.277 0.000 1.306 87 C CA -0.894 58.231 59.018 0.179 0.000 1.426 87 C CB 1.633 29.444 27.740 0.119 0.000 1.800 87 C HN 0.782 nan 8.230 nan 0.000 0.470 88 E N 0.789 121.109 120.200 0.201 0.000 2.268 88 E HA -0.184 4.093 4.350 -0.122 0.000 0.195 88 E C 0.837 177.357 176.600 -0.134 0.000 0.995 88 E CA 1.687 58.159 56.400 0.120 0.000 0.836 88 E CB -0.253 29.623 29.700 0.293 0.000 0.763 88 E HN 0.862 nan 8.360 nan 0.000 0.491 89 E N 0.123 120.279 120.200 -0.074 0.000 2.502 89 E HA 0.067 4.344 4.350 -0.122 0.000 0.194 89 E C 1.204 177.669 176.600 -0.225 0.000 1.062 89 E CA -0.029 56.219 56.400 -0.255 0.000 0.867 89 E CB -0.493 29.096 29.700 -0.186 0.000 0.888 89 E HN 0.265 nan 8.360 nan 0.000 0.510 90 F N -0.152 119.644 119.950 -0.258 0.000 2.154 90 F HA -0.217 4.236 4.527 -0.123 0.000 0.301 90 F C 1.156 176.608 175.800 -0.580 0.000 1.087 90 F CA 1.402 59.173 58.000 -0.382 0.000 1.274 90 F CB 0.019 38.816 39.000 -0.337 0.000 1.009 90 F HN 0.041 nan 8.300 nan 0.000 0.485 91 F N -0.383 119.480 119.950 -0.145 0.000 2.797 91 F HA 0.079 4.533 4.527 -0.121 0.000 0.302 91 F C 1.886 177.539 175.800 -0.245 0.000 1.130 91 F CA 0.176 58.096 58.000 -0.132 0.000 1.387 91 F CB -0.564 38.415 39.000 -0.035 0.000 1.107 91 F HN -0.062 nan 8.300 nan 0.000 0.577 92 I N 0.892 121.241 120.570 -0.368 0.000 2.142 92 I HA -0.213 3.883 4.170 -0.122 0.000 0.240 92 I C -0.462 175.327 176.117 -0.546 0.000 1.078 92 I CA 1.392 62.352 61.300 -0.567 0.000 1.343 92 I CB -1.600 35.961 38.000 -0.732 0.000 1.046 92 I HN 0.004 nan 8.210 nan 0.000 0.405 93 P HA -0.084 nan 4.420 nan 0.000 0.219 93 P C 1.919 178.912 177.300 -0.512 0.000 1.150 93 P CA 0.982 63.605 63.100 -0.795 0.000 0.814 93 P CB 0.048 31.045 31.700 -1.173 0.000 0.787 94 V N -0.203 119.457 119.914 -0.424 0.000 2.261 94 V HA -0.234 3.813 4.120 -0.122 0.000 0.246 94 V C 2.330 178.305 176.094 -0.198 0.000 1.047 94 V CA 1.738 63.890 62.300 -0.246 0.000 1.015 94 V CB -1.045 30.703 31.823 -0.124 0.000 0.642 94 V HN 0.046 nan 8.190 nan 0.000 0.446 95 I N 0.332 120.758 120.570 -0.240 0.000 2.252 95 I HA -0.197 3.900 4.170 -0.122 0.000 0.245 95 I C 2.684 178.386 176.117 -0.692 0.000 1.102 95 I CA 1.340 62.383 61.300 -0.427 0.000 1.385 95 I CB -0.625 37.128 38.000 -0.412 0.000 1.064 95 I HN 0.277 nan 8.210 nan 0.000 0.414 96 A N 1.104 123.611 122.820 -0.521 0.000 1.883 96 A HA -0.173 4.074 4.320 -0.122 0.000 0.217 96 A C 2.450 179.974 177.584 -0.099 0.000 1.186 96 A CA 2.086 53.928 52.037 -0.324 0.000 0.624 96 A CB -1.527 17.300 19.000 -0.289 0.000 0.822 96 A HN 0.463 nan 8.150 nan 0.000 0.444 97 G N -0.206 108.517 108.800 -0.127 0.000 2.446 97 G HA2 -0.192 3.694 3.960 -0.122 0.000 0.217 97 G HA3 -0.192 3.694 3.960 -0.122 0.000 0.217 97 G C 1.548 176.510 174.900 0.103 0.000 1.168 97 G CA 1.086 46.181 45.100 -0.008 0.000 0.771 97 G HN 0.448 nan 8.290 nan 0.000 0.551 98 L N -0.469 120.797 121.223 0.071 0.000 2.131 98 L HA -0.009 4.258 4.340 -0.122 0.000 0.210 98 L C 2.643 179.787 176.870 0.456 0.000 1.092 98 L CA 0.497 55.473 54.840 0.227 0.000 0.759 98 L CB -0.403 41.744 42.059 0.147 0.000 0.903 98 L HN 0.062 nan 8.230 nan 0.000 0.435 99 F N 0.303 120.395 119.950 0.237 0.000 2.293 99 F HA -0.115 4.355 4.527 -0.096 0.000 0.300 99 F C 2.153 178.125 175.800 0.286 0.000 1.086 99 F CA 1.023 59.204 58.000 0.301 0.000 1.375 99 F CB -0.416 38.827 39.000 0.404 0.000 1.045 99 F HN 0.146 nan 8.300 nan 0.000 0.516 100 I N -4.159 116.673 120.570 0.436 0.000 4.154 100 I HA 0.505 4.602 4.170 -0.122 0.000 0.334 100 I C 1.317 177.552 176.117 0.196 0.000 1.371 100 I CA 0.633 62.115 61.300 0.305 0.000 1.110 100 I CB 0.154 38.343 38.000 0.315 0.000 1.085 100 I HN 0.076 nan 8.210 nan 0.000 0.398 101 G N 2.038 110.963 108.800 0.209 0.000 2.160 101 G HA2 -0.191 3.696 3.960 -0.122 0.000 0.244 101 G HA3 -0.191 3.696 3.960 -0.122 0.000 0.244 101 G C -0.086 174.903 174.900 0.148 0.000 1.022 101 G CA 0.178 45.377 45.100 0.166 0.000 0.741 101 G HN 0.312 nan 8.290 nan 0.000 0.508 102 V N 0.774 120.775 119.914 0.146 0.000 2.370 102 V HA 0.704 4.750 4.120 -0.122 0.000 0.283 102 V C 1.269 177.416 176.094 0.088 0.000 1.023 102 V CA -0.142 62.221 62.300 0.105 0.000 0.857 102 V CB 1.489 33.367 31.823 0.092 0.000 0.985 102 V HN 0.764 nan 8.190 nan 0.000 0.443 103 G N 4.087 112.933 108.800 0.077 0.000 2.432 103 G HA2 0.399 4.286 3.960 -0.122 0.000 0.239 103 G HA3 0.399 4.286 3.960 -0.122 0.000 0.239 103 G C -0.528 174.388 174.900 0.026 0.000 1.291 103 G CA -0.056 45.078 45.100 0.058 0.000 0.863 103 G HN 0.581 nan 8.290 nan 0.000 0.560 104 V N 1.443 121.360 119.914 0.006 0.000 2.448 104 V HA 0.647 4.694 4.120 -0.122 0.000 0.295 104 V C 0.337 176.423 176.094 -0.014 0.000 1.025 104 V CA -0.767 61.515 62.300 -0.031 0.000 0.859 104 V CB 1.641 33.414 31.823 -0.083 0.000 0.988 104 V HN 1.066 nan 8.190 nan 0.000 0.431 105 A N 7.102 129.911 122.820 -0.017 0.000 2.394 105 A HA 0.809 5.055 4.320 -0.122 0.000 0.333 105 A C -2.786 174.796 177.584 -0.003 0.000 1.397 105 A CA -1.609 50.435 52.037 0.012 0.000 0.884 105 A CB 0.465 19.475 19.000 0.017 0.000 1.147 105 A HN 0.597 nan 8.150 nan 0.000 0.505 106 P HA 0.438 nan 4.420 nan 0.000 0.285 106 P C 0.038 177.423 177.300 0.141 0.000 1.259 106 P CA 0.119 63.273 63.100 0.090 0.000 0.794 106 P CB 1.569 33.400 31.700 0.218 0.000 0.940 107 T N -0.181 114.365 114.554 -0.013 0.000 2.865 107 T HA 0.490 4.766 4.350 -0.122 0.000 0.294 107 T C -0.842 173.593 174.700 -0.442 0.000 1.119 107 T CA -0.860 60.992 62.100 -0.413 0.000 1.007 107 T CB 1.467 69.856 68.868 -0.799 0.000 1.225 107 T HN 0.192 nan 8.240 nan 0.000 0.515 108 N N 0.237 118.392 118.700 -0.909 0.000 2.370 108 N HA 0.190 4.857 4.740 -0.122 0.000 0.303 108 N C 0.834 176.158 175.510 -0.310 0.000 1.103 108 N CA -0.480 52.303 53.050 -0.444 0.000 0.848 108 N CB 2.266 40.475 38.487 -0.463 0.000 1.235 108 N HN 0.896 nan 8.380 nan 0.000 0.496 109 E N 2.451 122.574 120.200 -0.129 0.000 2.209 109 E HA -0.169 4.108 4.350 -0.122 0.000 0.196 109 E C 1.406 178.005 176.600 -0.002 0.000 0.993 109 E CA 0.879 57.237 56.400 -0.070 0.000 0.819 109 E CB 0.097 29.774 29.700 -0.039 0.000 0.745 109 E HN 0.664 nan 8.360 nan 0.000 0.477 110 I N 0.974 121.567 120.570 0.038 0.000 3.176 110 I HA -0.150 3.947 4.170 -0.122 0.000 0.275 110 I C 0.015 176.231 176.117 0.166 0.000 1.298 110 I CA 0.144 61.496 61.300 0.087 0.000 1.445 110 I CB -0.208 37.838 38.000 0.078 0.000 1.075 110 I HN -0.076 nan 8.210 nan 0.000 0.482 111 Y N 1.577 121.843 120.300 -0.057 0.000 2.702 111 Y HA 0.036 4.513 4.550 -0.122 0.000 0.336 111 Y C 1.625 177.517 175.900 -0.012 0.000 1.235 111 Y CA -0.437 57.643 58.100 -0.033 0.000 1.492 111 Y CB -0.397 38.040 38.460 -0.037 0.000 1.308 111 Y HN 0.153 nan 8.280 nan 0.000 0.589 112 T N 0.253 114.878 114.554 0.119 0.000 2.802 112 T HA 0.144 4.420 4.350 -0.122 0.000 0.305 112 T C 1.418 176.179 174.700 0.102 0.000 1.053 112 T CA -0.653 61.494 62.100 0.079 0.000 1.058 112 T CB 0.554 69.443 68.868 0.035 0.000 0.988 112 T HN 0.652 nan 8.240 nan 0.000 0.539 113 L N 0.559 121.824 121.223 0.070 0.000 2.079 113 L HA -0.101 4.166 4.340 -0.122 0.000 0.210 113 L C 3.305 180.219 176.870 0.074 0.000 1.081 113 L CA 1.426 56.306 54.840 0.066 0.000 0.752 113 L CB -0.419 41.665 42.059 0.042 0.000 0.896 113 L HN 0.731 nan 8.230 nan 0.000 0.433 114 R N -0.201 120.333 120.500 0.056 0.000 2.081 114 R HA -0.183 4.084 4.340 -0.122 0.000 0.235 114 R C 2.146 178.493 176.300 0.078 0.000 1.131 114 R CA 1.524 57.654 56.100 0.051 0.000 0.960 114 R CB -0.249 30.060 30.300 0.015 0.000 0.856 114 R HN 0.466 nan 8.270 nan 0.000 0.436 115 E N 0.395 120.638 120.200 0.072 0.000 2.072 115 E HA -0.183 4.094 4.350 -0.122 0.000 0.191 115 E C 1.880 178.631 176.600 0.252 0.000 0.985 115 E CA 0.854 57.304 56.400 0.084 0.000 0.801 115 E CB -0.029 29.630 29.700 -0.070 0.000 0.750 115 E HN 0.087 nan 8.360 nan 0.000 0.452 116 L N 0.386 121.782 121.223 0.288 0.000 2.072 116 L HA -0.073 4.194 4.340 -0.122 0.000 0.205 116 L C 2.243 179.204 176.870 0.152 0.000 1.079 116 L CA 1.080 56.082 54.840 0.271 0.000 0.752 116 L CB -0.265 41.882 42.059 0.145 0.000 0.906 116 L HN -0.008 nan 8.230 nan 0.000 0.436 117 V N -0.954 119.034 119.914 0.124 0.000 2.407 117 V HA -0.332 3.715 4.120 -0.122 0.000 0.248 117 V C 2.515 178.673 176.094 0.106 0.000 1.055 117 V CA 2.158 64.512 62.300 0.090 0.000 1.049 117 V CB -0.413 31.454 31.823 0.074 0.000 0.662 117 V HN 0.747 nan 8.190 nan 0.000 0.455 118 H N -0.490 118.613 119.070 0.056 0.000 2.326 118 H HA -0.109 4.374 4.556 -0.122 0.000 0.301 118 H C 2.595 177.962 175.328 0.065 0.000 1.081 118 H CA 2.169 58.246 56.048 0.048 0.000 1.334 118 H CB -0.242 29.542 29.762 0.036 0.000 1.385 118 H HN 0.463 nan 8.280 nan 0.000 0.504 119 S N -0.523 115.284 115.700 0.178 0.000 2.353 119 S HA -0.120 4.277 4.470 -0.122 0.000 0.222 119 S C 2.156 176.791 174.600 0.057 0.000 1.035 119 S CA 1.553 59.844 58.200 0.152 0.000 1.025 119 S CB -0.422 62.967 63.200 0.314 0.000 0.902 119 S HN 0.467 nan 8.310 nan 0.000 0.440 120 L N 0.724 121.974 121.223 0.045 0.000 2.291 120 L HA 0.089 4.356 4.340 -0.122 0.000 0.214 120 L C 2.761 179.619 176.870 -0.020 0.000 1.120 120 L CA 0.847 55.689 54.840 0.004 0.000 0.799 120 L CB -0.953 41.099 42.059 -0.012 0.000 0.925 120 L HN 0.486 nan 8.230 nan 0.000 0.446 121 G N 0.391 109.167 108.800 -0.040 0.000 2.448 121 G HA2 -0.179 3.708 3.960 -0.122 0.000 0.219 121 G HA3 -0.179 3.708 3.960 -0.122 0.000 0.219 121 G C 1.583 176.428 174.900 -0.092 0.000 1.127 121 G CA 0.487 45.546 45.100 -0.069 0.000 0.766 121 G HN 0.275 nan 8.290 nan 0.000 0.552 122 I N 1.271 121.771 120.570 -0.116 0.000 2.339 122 I HA -0.096 4.001 4.170 -0.122 0.000 0.245 122 I C 3.001 179.105 176.117 -0.021 0.000 1.096 122 I CA 1.343 62.592 61.300 -0.085 0.000 1.408 122 I CB -0.039 37.905 38.000 -0.093 0.000 1.092 122 I HN 0.281 nan 8.210 nan 0.000 0.423 123 S N 0.085 115.783 115.700 -0.003 0.000 2.461 123 S HA -0.024 4.373 4.470 -0.122 0.000 0.228 123 S C 0.860 175.465 174.600 0.008 0.000 1.005 123 S CA -0.051 58.157 58.200 0.015 0.000 0.942 123 S CB -0.272 62.944 63.200 0.027 0.000 0.776 123 S HN 0.320 nan 8.310 nan 0.000 0.514 124 K N 1.654 122.053 120.400 -0.003 0.000 3.419 124 K HA -0.099 4.147 4.320 -0.122 0.000 0.272 124 K C -2.712 173.889 176.600 0.002 0.000 0.973 124 K CA 0.497 56.783 56.287 -0.002 0.000 0.749 124 K CB -1.593 30.909 32.500 0.004 0.000 1.403 124 K HN 0.499 nan 8.250 nan 0.000 0.456 125 P HA 0.009 nan 4.420 nan 0.000 0.275 125 P C 0.485 177.775 177.300 -0.018 0.000 1.227 125 P CA -0.003 63.087 63.100 -0.016 0.000 0.781 125 P CB 1.242 32.919 31.700 -0.039 0.000 0.906 126 T N 2.196 116.747 114.554 -0.005 0.000 2.812 126 T HA 0.083 4.360 4.350 -0.122 0.000 0.264 126 T C 1.069 175.739 174.700 -0.049 0.000 1.042 126 T CA 1.092 63.203 62.100 0.018 0.000 1.140 126 T CB -0.192 68.728 68.868 0.086 0.000 0.870 126 T HN 0.387 nan 8.240 nan 0.000 0.445 127 I N 1.198 121.675 120.570 -0.155 0.000 2.509 127 I HA 0.433 4.530 4.170 -0.122 0.000 0.293 127 I C -1.112 174.803 176.117 -0.336 0.000 1.020 127 I CA -1.076 60.017 61.300 -0.346 0.000 1.088 127 I CB 2.615 40.247 38.000 -0.613 0.000 1.267 127 I HN -0.201 nan 8.210 nan 0.000 0.430 128 V N 5.814 125.485 119.914 -0.405 0.000 2.417 128 V HA 0.361 4.408 4.120 -0.122 0.000 0.291 128 V C -0.641 175.140 176.094 -0.522 0.000 1.024 128 V CA -0.522 61.581 62.300 -0.328 0.000 0.861 128 V CB 1.425 33.115 31.823 -0.222 0.000 0.985 128 V HN 0.372 nan 8.190 nan 0.000 0.436 129 F N 3.171 122.940 119.950 -0.302 0.000 2.368 129 F HA 0.451 4.907 4.527 -0.119 0.000 0.362 129 F C 0.839 176.473 175.800 -0.277 0.000 1.137 129 F CA 0.233 58.043 58.000 -0.317 0.000 1.161 129 F CB 1.366 40.142 39.000 -0.373 0.000 1.265 129 F HN 0.456 nan 8.300 nan 0.000 0.530 130 S N 2.389 117.998 115.700 -0.152 0.000 2.509 130 S HA 0.558 4.955 4.470 -0.122 0.000 0.297 130 S C 0.026 174.558 174.600 -0.113 0.000 1.118 130 S CA -0.813 57.299 58.200 -0.145 0.000 1.074 130 S CB 0.751 63.836 63.200 -0.192 0.000 1.038 130 S HN 0.636 nan 8.310 nan 0.000 0.498 131 S N 3.999 119.643 115.700 -0.093 0.000 2.600 131 S HA 0.299 4.696 4.470 -0.122 0.000 0.265 131 S C 1.098 175.628 174.600 -0.118 0.000 1.325 131 S CA -0.456 57.689 58.200 -0.091 0.000 1.002 131 S CB 0.409 63.576 63.200 -0.055 0.000 0.921 131 S HN 0.826 nan 8.310 nan 0.000 0.554 132 K N 0.903 121.188 120.400 -0.191 0.000 2.044 132 K HA -0.186 4.060 4.320 -0.122 0.000 0.210 132 K C 2.178 178.745 176.600 -0.056 0.000 1.049 132 K CA 1.802 57.939 56.287 -0.249 0.000 0.927 132 K CB -0.291 31.868 32.500 -0.567 0.000 0.713 132 K HN 0.675 nan 8.250 nan 0.000 0.443 133 K N 0.283 120.646 120.400 -0.061 0.000 2.097 133 K HA -0.117 4.129 4.320 -0.122 0.000 0.206 133 K C 1.968 178.557 176.600 -0.019 0.000 1.049 133 K CA 1.496 57.770 56.287 -0.021 0.000 0.933 133 K CB -0.107 32.377 32.500 -0.027 0.000 0.717 133 K HN 0.264 nan 8.250 nan 0.000 0.442 134 G N 0.728 109.502 108.800 -0.043 0.000 2.813 134 G HA2 -0.111 3.776 3.960 -0.122 0.000 0.209 134 G HA3 -0.111 3.776 3.960 -0.122 0.000 0.209 134 G C 1.210 176.069 174.900 -0.069 0.000 1.150 134 G CA -0.043 45.023 45.100 -0.057 0.000 0.785 134 G HN 0.223 nan 8.290 nan 0.000 0.535 135 L N 0.982 122.170 121.223 -0.059 0.000 2.012 135 L HA -0.067 4.200 4.340 -0.122 0.000 0.210 135 L C 2.025 178.840 176.870 -0.093 0.000 1.073 135 L CA 2.064 56.842 54.840 -0.103 0.000 0.748 135 L CB -0.386 41.644 42.059 -0.049 0.000 0.891 135 L HN 0.061 nan 8.230 nan 0.000 0.431 136 D N -0.361 120.018 120.400 -0.035 0.000 2.144 136 D HA -0.187 4.380 4.640 -0.122 0.000 0.199 136 D C 2.173 178.456 176.300 -0.029 0.000 0.984 136 D CA 1.274 55.260 54.000 -0.022 0.000 0.834 136 D CB -0.031 40.770 40.800 0.002 0.000 0.955 136 D HN 0.432 nan 8.370 nan 0.000 0.465 137 K N 0.275 120.656 120.400 -0.032 0.000 2.057 137 K HA -0.047 4.200 4.320 -0.122 0.000 0.206 137 K C 2.196 178.769 176.600 -0.045 0.000 1.050 137 K CA 0.479 56.750 56.287 -0.027 0.000 0.935 137 K CB 0.022 32.509 32.500 -0.020 0.000 0.715 137 K HN -0.009 nan 8.250 nan 0.000 0.439 138 V N 1.863 121.729 119.914 -0.080 0.000 2.343 138 V HA -0.247 3.800 4.120 -0.122 0.000 0.247 138 V C 2.174 178.216 176.094 -0.087 0.000 1.051 138 V CA 1.624 63.862 62.300 -0.103 0.000 1.036 138 V CB -0.412 31.317 31.823 -0.157 0.000 0.654 138 V HN 0.265 nan 8.190 nan 0.000 0.451 139 I N -0.001 120.514 120.570 -0.091 0.000 2.208 139 I HA -0.255 3.842 4.170 -0.122 0.000 0.245 139 I C 2.570 178.679 176.117 -0.013 0.000 1.097 139 I CA 1.919 63.193 61.300 -0.043 0.000 1.363 139 I CB -0.687 37.301 38.000 -0.020 0.000 1.051 139 I HN 0.311 nan 8.210 nan 0.000 0.413 140 T N 0.392 114.938 114.554 -0.012 0.000 2.684 140 T HA -0.145 4.132 4.350 -0.122 0.000 0.267 140 T C 2.013 176.714 174.700 0.002 0.000 1.036 140 T CA 1.361 63.461 62.100 0.001 0.000 1.148 140 T CB -0.305 68.566 68.868 0.004 0.000 0.863 140 T HN 0.103 nan 8.240 nan 0.000 0.436 141 V N 1.557 121.467 119.914 -0.006 0.000 2.407 141 V HA -0.205 3.841 4.120 -0.122 0.000 0.248 141 V C 2.614 178.706 176.094 -0.004 0.000 1.055 141 V CA 1.809 64.108 62.300 -0.001 0.000 1.049 141 V CB -0.662 31.155 31.823 -0.009 0.000 0.662 141 V HN 0.531 nan 8.190 nan 0.000 0.455 142 Q N -0.013 119.780 119.800 -0.012 0.000 2.234 142 Q HA -0.251 4.016 4.340 -0.122 0.000 0.206 142 Q C 2.163 178.167 176.000 0.006 0.000 0.980 142 Q CA 1.513 57.312 55.803 -0.005 0.000 0.869 142 Q CB -0.042 28.694 28.738 -0.005 0.000 0.912 142 Q HN 0.625 nan 8.270 nan 0.000 0.436 143 K N -0.854 119.551 120.400 0.009 0.000 2.211 143 K HA -0.075 4.172 4.320 -0.122 0.000 0.203 143 K C 1.819 178.426 176.600 0.012 0.000 1.050 143 K CA 1.567 57.861 56.287 0.012 0.000 0.945 143 K CB 0.152 32.660 32.500 0.014 0.000 0.732 143 K HN 0.172 nan 8.250 nan 0.000 0.451 144 T N 0.300 114.861 114.554 0.012 0.000 3.004 144 T HA 0.030 4.307 4.350 -0.122 0.000 0.243 144 T C 0.770 175.475 174.700 0.009 0.000 1.020 144 T CA 0.323 62.431 62.100 0.013 0.000 1.145 144 T CB 0.362 69.241 68.868 0.019 0.000 0.876 144 T HN -0.153 nan 8.240 nan 0.000 0.449 145 V N 4.184 124.102 119.914 0.005 0.000 2.162 145 V HA 0.128 4.174 4.120 -0.122 0.000 0.255 145 V C 1.751 177.845 176.094 0.001 0.000 1.304 145 V CA 0.137 62.437 62.300 -0.000 0.000 1.198 145 V CB -0.671 31.148 31.823 -0.006 0.000 1.333 145 V HN 0.645 nan 8.190 nan 0.000 0.493 146 T N -1.384 113.174 114.554 0.006 0.000 3.113 146 T HA -0.142 4.135 4.350 -0.122 0.000 0.263 146 T C 1.692 176.398 174.700 0.011 0.000 1.143 146 T CA 1.117 63.222 62.100 0.009 0.000 1.090 146 T CB -0.389 68.485 68.868 0.010 0.000 0.922 146 T HN 0.670 nan 8.240 nan 0.000 0.521 147 T N 0.161 114.721 114.554 0.009 0.000 3.118 147 T HA 0.275 4.552 4.350 -0.122 0.000 0.260 147 T C 0.795 175.504 174.700 0.016 0.000 1.139 147 T CA -0.233 61.875 62.100 0.014 0.000 1.085 147 T CB -0.780 68.096 68.868 0.013 0.000 0.934 147 T HN 0.477 nan 8.240 nan 0.000 0.518 148 I N 2.462 123.035 120.570 0.005 0.000 2.494 148 I HA 0.141 4.238 4.170 -0.122 0.000 0.289 148 I C 1.597 177.723 176.117 0.014 0.000 1.106 148 I CA -0.143 61.154 61.300 -0.006 0.000 1.369 148 I CB 0.856 38.838 38.000 -0.029 0.000 1.410 148 I HN 0.138 nan 8.210 nan 0.000 0.523 149 K N 4.022 124.445 120.400 0.038 0.000 2.098 149 K HA 0.060 4.307 4.320 -0.122 0.000 0.203 149 K C 0.137 176.786 176.600 0.081 0.000 1.051 149 K CA 0.999 57.332 56.287 0.076 0.000 0.957 149 K CB 0.415 33.001 32.500 0.142 0.000 0.738 149 K HN 0.605 nan 8.250 nan 0.000 0.447 150 T N 0.509 115.086 114.554 0.038 0.000 2.912 150 T HA 0.468 4.744 4.350 -0.122 0.000 0.299 150 T C -0.904 173.710 174.700 -0.144 0.000 1.052 150 T CA -0.665 61.440 62.100 0.008 0.000 0.996 150 T CB 1.896 70.795 68.868 0.051 0.000 1.070 150 T HN 0.016 nan 8.240 nan 0.000 0.465 151 I N 2.381 122.898 120.570 -0.088 0.000 2.406 151 I HA 0.556 4.653 4.170 -0.122 0.000 0.290 151 I C -0.679 175.303 176.117 -0.225 0.000 0.999 151 I CA -1.029 60.131 61.300 -0.234 0.000 1.124 151 I CB 1.846 39.672 38.000 -0.290 0.000 1.289 151 I HN 0.251 nan 8.210 nan 0.000 0.441 152 V N 6.516 126.149 119.914 -0.469 0.000 2.555 152 V HA 0.408 4.455 4.120 -0.122 0.000 0.302 152 V C 0.075 176.037 176.094 -0.219 0.000 1.038 152 V CA -0.745 61.321 62.300 -0.390 0.000 0.887 152 V CB 2.166 33.500 31.823 -0.814 0.000 0.991 152 V HN 0.396 nan 8.190 nan 0.000 0.434 153 I N 5.344 125.881 120.570 -0.055 0.000 2.322 153 I HA 0.120 4.216 4.170 -0.122 0.000 0.292 153 I C 0.905 177.012 176.117 -0.017 0.000 1.060 153 I CA 0.082 61.363 61.300 -0.033 0.000 1.309 153 I CB 0.853 38.877 38.000 0.040 0.000 1.415 153 I HN 0.605 nan 8.210 nan 0.000 0.492 154 L N 6.337 127.538 121.223 -0.036 0.000 2.072 154 L HA -0.068 4.199 4.340 -0.122 0.000 0.205 154 L C 1.291 178.133 176.870 -0.046 0.000 1.079 154 L CA 1.805 56.627 54.840 -0.030 0.000 0.752 154 L CB -0.280 41.740 42.059 -0.065 0.000 0.906 154 L HN 0.716 nan 8.230 nan 0.000 0.436 155 D N -1.213 119.150 120.400 -0.062 0.000 2.892 155 D HA 0.189 4.756 4.640 -0.122 0.000 0.291 155 D C -0.148 176.108 176.300 -0.073 0.000 1.341 155 D CA -0.034 53.938 54.000 -0.047 0.000 0.844 155 D CB 0.070 40.845 40.800 -0.043 0.000 1.093 155 D HN 0.124 nan 8.370 nan 0.000 0.480 156 S N -0.172 115.493 115.700 -0.057 0.000 2.541 156 S HA 0.329 4.726 4.470 -0.122 0.000 0.280 156 S C 0.502 175.110 174.600 0.013 0.000 1.112 156 S CA -0.683 57.487 58.200 -0.049 0.000 0.925 156 S CB 1.530 64.674 63.200 -0.094 0.000 1.067 156 S HN -0.014 nan 8.310 nan 0.000 0.479 157 K N 1.703 122.119 120.400 0.027 0.000 2.426 157 K HA 0.166 4.413 4.320 -0.122 0.000 0.193 157 K C 0.655 177.287 176.600 0.055 0.000 1.028 157 K CA 0.498 56.811 56.287 0.044 0.000 1.047 157 K CB 0.043 32.566 32.500 0.038 0.000 0.821 157 K HN 0.596 nan 8.250 nan 0.000 0.513 158 V N -1.503 118.450 119.914 0.064 0.000 3.001 158 V HA 0.426 4.473 4.120 -0.122 0.000 0.314 158 V C -0.594 175.571 176.094 0.119 0.000 1.099 158 V CA -1.417 60.933 62.300 0.083 0.000 0.989 158 V CB 1.876 33.747 31.823 0.080 0.000 1.040 158 V HN -0.140 nan 8.190 nan 0.000 0.434 159 D N 1.379 121.850 120.400 0.118 0.000 2.449 159 D HA 0.251 4.818 4.640 -0.122 0.000 0.236 159 D C -0.936 175.493 176.300 0.214 0.000 1.149 159 D CA 1.015 55.104 54.000 0.148 0.000 0.878 159 D CB 0.423 41.282 40.800 0.098 0.000 1.198 159 D HN 0.832 nan 8.370 nan 0.000 0.446 160 Y N 0.828 121.177 120.300 0.083 0.000 2.361 160 Y HA 0.221 4.698 4.550 -0.121 0.000 0.328 160 Y C 0.055 176.041 175.900 0.143 0.000 1.044 160 Y CA -0.838 57.313 58.100 0.086 0.000 1.085 160 Y CB 1.017 39.518 38.460 0.068 0.000 1.194 160 Y HN 0.442 nan 8.280 nan 0.000 0.438 161 R N 4.146 124.444 120.500 -0.336 0.000 3.627 161 R HA -0.239 4.028 4.340 -0.122 0.000 0.281 161 R C 0.968 177.235 176.300 -0.055 0.000 1.140 161 R CA 1.262 57.215 56.100 -0.244 0.000 0.761 161 R CB -1.769 28.315 30.300 -0.360 0.000 1.181 161 R HN 1.544 nan 8.270 nan 0.000 0.472 162 G N -2.076 106.672 108.800 -0.088 0.000 2.175 162 G HA2 -0.353 3.533 3.960 -0.122 0.000 0.244 162 G HA3 -0.353 3.533 3.960 -0.122 0.000 0.244 162 G C -0.156 174.544 174.900 -0.334 0.000 0.982 162 G CA 0.350 45.319 45.100 -0.218 0.000 0.641 162 G HN 0.364 nan 8.290 nan 0.000 0.527 163 Y N 1.007 121.312 120.300 0.008 0.000 2.387 163 Y HA 0.585 5.062 4.550 -0.122 0.000 0.336 163 Y C 1.015 176.947 175.900 0.054 0.000 1.067 163 Y CA -0.783 57.333 58.100 0.027 0.000 1.114 163 Y CB 1.004 39.481 38.460 0.027 0.000 1.208 163 Y HN 0.188 nan 8.280 nan 0.000 0.458 164 Q N 2.294 122.208 119.800 0.190 0.000 2.330 164 Q HA 0.189 4.456 4.340 -0.122 0.000 0.279 164 Q C 0.005 176.100 176.000 0.157 0.000 1.024 164 Q CA -0.440 55.461 55.803 0.163 0.000 0.900 164 Q CB 0.565 29.417 28.738 0.189 0.000 1.221 164 Q HN 0.821 nan 8.270 nan 0.000 0.396 165 C N 0.927 120.312 119.300 0.142 0.000 2.480 165 C HA 0.237 4.624 4.460 -0.122 0.000 0.358 165 C C 1.795 176.865 174.990 0.133 0.000 1.309 165 C CA -0.882 58.204 59.018 0.113 0.000 2.465 165 C CB -0.329 27.468 27.740 0.096 0.000 2.379 165 C HN 1.041 nan 8.230 nan 0.000 0.642 166 L N 1.255 122.545 121.223 0.111 0.000 2.013 166 L HA -0.098 4.169 4.340 -0.122 0.000 0.212 166 L C 2.084 179.053 176.870 0.165 0.000 1.073 166 L CA 2.307 57.235 54.840 0.148 0.000 0.753 166 L CB -1.049 41.047 42.059 0.061 0.000 0.890 166 L HN 0.795 nan 8.230 nan 0.000 0.432 167 D N -1.229 119.237 120.400 0.109 0.000 2.144 167 D HA -0.148 4.419 4.640 -0.122 0.000 0.199 167 D C 2.092 178.453 176.300 0.101 0.000 0.984 167 D CA 1.747 55.802 54.000 0.092 0.000 0.834 167 D CB -0.211 40.631 40.800 0.071 0.000 0.955 167 D HN 0.404 nan 8.370 nan 0.000 0.465 168 T N 0.406 115.029 114.554 0.116 0.000 2.708 168 T HA -0.142 4.135 4.350 -0.122 0.000 0.266 168 T C 1.710 176.482 174.700 0.121 0.000 1.037 168 T CA 0.614 62.776 62.100 0.103 0.000 1.146 168 T CB -0.458 68.473 68.868 0.106 0.000 0.865 168 T HN 0.125 nan 8.240 nan 0.000 0.435 169 F N 1.532 121.506 119.950 0.040 0.000 2.126 169 F HA -0.079 4.374 4.527 -0.124 0.000 0.299 169 F C 1.937 177.759 175.800 0.037 0.000 1.096 169 F CA 1.067 59.092 58.000 0.043 0.000 1.255 169 F CB -0.399 38.628 39.000 0.046 0.000 0.997 169 F HN 0.100 nan 8.300 nan 0.000 0.479 170 I N 0.288 120.937 120.570 0.132 0.000 2.179 170 I HA -0.319 3.778 4.170 -0.122 0.000 0.242 170 I C 2.565 178.637 176.117 -0.075 0.000 1.088 170 I CA 1.726 63.030 61.300 0.006 0.000 1.357 170 I CB -0.600 37.440 38.000 0.066 0.000 1.051 170 I HN 0.105 nan 8.210 nan 0.000 0.409 171 K N 1.241 121.627 120.400 -0.024 0.000 2.057 171 K HA -0.172 4.074 4.320 -0.122 0.000 0.207 171 K C 2.224 178.785 176.600 -0.065 0.000 1.049 171 K CA 1.451 57.724 56.287 -0.025 0.000 0.931 171 K CB -0.032 32.473 32.500 0.007 0.000 0.714 171 K HN 0.211 nan 8.250 nan 0.000 0.440 172 R N -0.091 120.351 120.500 -0.097 0.000 2.280 172 R HA -0.022 4.245 4.340 -0.122 0.000 0.207 172 R C 0.541 176.735 176.300 -0.176 0.000 1.043 172 R CA 1.080 57.111 56.100 -0.116 0.000 1.006 172 R CB -0.049 30.193 30.300 -0.097 0.000 0.885 172 R HN 0.299 nan 8.270 nan 0.000 0.467 173 N N -0.450 118.097 118.700 -0.256 0.000 2.238 173 N HA 0.009 4.676 4.740 -0.122 0.000 0.235 173 N C -1.022 174.361 175.510 -0.211 0.000 1.209 173 N CA -0.070 52.818 53.050 -0.270 0.000 0.879 173 N CB 1.449 39.652 38.487 -0.474 0.000 1.136 173 N HN 0.071 nan 8.380 nan 0.000 0.517 174 T N -2.540 111.909 114.554 -0.175 0.000 2.906 174 T HA 0.544 4.821 4.350 -0.122 0.000 0.295 174 T C -3.016 171.632 174.700 -0.088 0.000 1.075 174 T CA -2.182 59.799 62.100 -0.198 0.000 1.005 174 T CB 1.941 70.665 68.868 -0.241 0.000 1.136 174 T HN -0.295 nan 8.240 nan 0.000 0.498 175 P HA 0.255 nan 4.420 nan 0.000 0.268 175 P C -2.410 174.944 177.300 0.090 0.000 1.204 175 P CA -0.964 62.167 63.100 0.052 0.000 0.768 175 P CB -0.538 31.242 31.700 0.133 0.000 0.842 176 P HA -0.010 nan 4.420 nan 0.000 0.265 176 P C 0.885 178.235 177.300 0.082 0.000 1.193 176 P CA 0.861 63.998 63.100 0.061 0.000 0.765 176 P CB 0.227 31.950 31.700 0.038 0.000 0.823 177 G N 1.885 110.736 108.800 0.084 0.000 2.155 177 G HA2 -0.317 3.570 3.960 -0.122 0.000 0.257 177 G HA3 -0.317 3.570 3.960 -0.122 0.000 0.257 177 G C 0.001 174.957 174.900 0.094 0.000 0.983 177 G CA -0.036 45.108 45.100 0.072 0.000 0.676 177 G HN 0.625 nan 8.290 nan 0.000 0.528 178 Y N 1.674 121.987 120.300 0.021 0.000 2.811 178 Y HA 0.365 4.842 4.550 -0.121 0.000 0.334 178 Y C 0.642 176.563 175.900 0.035 0.000 1.247 178 Y CA 0.993 59.111 58.100 0.030 0.000 1.526 178 Y CB 0.682 39.159 38.460 0.028 0.000 1.284 178 Y HN 0.248 nan 8.280 nan 0.000 0.586 179 Q N 5.364 124.777 119.800 -0.645 0.000 2.347 179 Q HA 0.547 4.813 4.340 -0.122 0.000 0.262 179 Q C 0.978 176.617 176.000 -0.602 0.000 0.980 179 Q CA -0.131 55.410 55.803 -0.437 0.000 0.867 179 Q CB 1.343 29.925 28.738 -0.260 0.000 1.242 179 Q HN 0.963 nan 8.270 nan 0.000 0.453 180 A N 1.744 124.423 122.820 -0.235 0.000 1.978 180 A HA -0.203 4.044 4.320 -0.122 0.000 0.220 180 A C 2.163 179.750 177.584 0.005 0.000 1.170 180 A CA 2.186 54.204 52.037 -0.033 0.000 0.636 180 A CB -0.668 18.369 19.000 0.061 0.000 0.810 180 A HN 0.881 nan 8.150 nan 0.000 0.448 181 S N 0.330 116.004 115.700 -0.044 0.000 2.442 181 S HA -0.170 4.227 4.470 -0.122 0.000 0.236 181 S C 1.949 176.530 174.600 -0.031 0.000 1.007 181 S CA 1.706 59.894 58.200 -0.020 0.000 0.965 181 S CB -0.807 62.374 63.200 -0.031 0.000 0.773 181 S HN 1.001 nan 8.310 nan 0.000 0.504 182 S N 0.440 116.090 115.700 -0.083 0.000 2.470 182 S HA 0.156 4.553 4.470 -0.122 0.000 0.225 182 S C 0.377 174.990 174.600 0.023 0.000 1.006 182 S CA -0.584 57.576 58.200 -0.067 0.000 0.934 182 S CB -0.840 62.277 63.200 -0.138 0.000 0.778 182 S HN 0.495 nan 8.310 nan 0.000 0.517 183 F N 3.790 123.710 119.950 -0.050 0.000 2.572 183 F HA 0.384 4.834 4.527 -0.129 0.000 0.370 183 F C 0.142 175.930 175.800 -0.020 0.000 1.103 183 F CA -0.291 57.744 58.000 0.059 0.000 1.286 183 F CB 0.520 39.609 39.000 0.149 0.000 1.105 183 F HN -0.093 nan 8.300 nan 0.000 0.583 184 K N 4.970 124.859 120.400 -0.852 0.000 2.274 184 K HA 0.241 4.488 4.320 -0.122 0.000 0.262 184 K C -0.180 175.819 176.600 -1.001 0.000 0.961 184 K CA -0.563 55.313 56.287 -0.685 0.000 0.833 184 K CB 1.281 33.555 32.500 -0.377 0.000 1.102 184 K HN 0.769 nan 8.250 nan 0.000 0.436 185 T N -1.465 112.736 114.554 -0.587 0.000 2.900 185 T HA 0.213 4.490 4.350 -0.122 0.000 0.307 185 T C 0.511 175.091 174.700 -0.201 0.000 1.065 185 T CA -0.715 61.186 62.100 -0.332 0.000 1.105 185 T CB 0.597 69.354 68.868 -0.185 0.000 0.979 185 T HN 0.146 nan 8.240 nan 0.000 0.544 186 V N 3.229 123.100 119.914 -0.072 0.000 2.370 186 V HA 0.280 4.327 4.120 -0.122 0.000 0.279 186 V C 0.455 176.521 176.094 -0.046 0.000 1.029 186 V CA -0.844 61.425 62.300 -0.052 0.000 0.870 186 V CB 0.963 32.788 31.823 0.004 0.000 0.984 186 V HN 0.862 nan 8.190 nan 0.000 0.451 187 E N 3.554 123.715 120.200 -0.064 0.000 2.366 187 E HA 0.510 4.787 4.350 -0.122 0.000 0.266 187 E C -0.133 176.410 176.600 -0.096 0.000 1.051 187 E CA -0.098 56.256 56.400 -0.077 0.000 0.884 187 E CB 2.105 31.769 29.700 -0.059 0.000 1.006 187 E HN 0.587 nan 8.360 nan 0.000 0.417 188 V N -1.775 118.053 119.914 -0.144 0.000 3.167 188 V HA 0.382 4.428 4.120 -0.122 0.000 0.310 188 V C -0.281 175.745 176.094 -0.113 0.000 1.207 188 V CA -1.221 60.989 62.300 -0.151 0.000 1.059 188 V CB 2.098 33.756 31.823 -0.275 0.000 1.079 188 V HN 0.442 nan 8.190 nan 0.000 0.446 189 D N 0.653 121.007 120.400 -0.076 0.000 2.359 189 D HA 0.212 4.779 4.640 -0.122 0.000 0.250 189 D C 1.060 177.335 176.300 -0.041 0.000 1.264 189 D CA 0.231 54.202 54.000 -0.047 0.000 0.911 189 D CB 0.932 41.716 40.800 -0.027 0.000 1.056 189 D HN 0.662 nan 8.370 nan 0.000 0.499 190 R N 2.949 123.426 120.500 -0.037 0.000 2.081 190 R HA -0.103 4.164 4.340 -0.122 0.000 0.235 190 R C 1.612 177.926 176.300 0.023 0.000 1.131 190 R CA 1.290 57.389 56.100 -0.003 0.000 0.960 190 R CB 0.294 30.597 30.300 0.004 0.000 0.856 190 R HN 0.337 nan 8.270 nan 0.000 0.436 191 K N -0.554 119.844 120.400 -0.004 0.000 2.366 191 K HA -0.050 4.197 4.320 -0.122 0.000 0.198 191 K C 1.356 177.952 176.600 -0.006 0.000 1.044 191 K CA 0.690 56.968 56.287 -0.014 0.000 0.973 191 K CB 0.340 32.821 32.500 -0.030 0.000 0.767 191 K HN 0.125 nan 8.250 nan 0.000 0.475 192 E N 0.315 120.516 120.200 0.003 0.000 2.330 192 E HA -0.029 4.248 4.350 -0.122 0.000 0.200 192 E C 0.335 176.953 176.600 0.030 0.000 0.922 192 E CA 0.304 56.708 56.400 0.007 0.000 0.935 192 E CB 0.171 29.871 29.700 -0.000 0.000 0.917 192 E HN 0.060 nan 8.360 nan 0.000 0.491 193 Q N 1.732 121.562 119.800 0.049 0.000 2.293 193 Q HA 0.123 4.390 4.340 -0.122 0.000 0.263 193 Q C -0.643 175.450 176.000 0.154 0.000 1.002 193 Q CA -0.109 55.745 55.803 0.085 0.000 0.910 193 Q CB 0.752 29.520 28.738 0.049 0.000 1.185 193 Q HN -0.207 nan 8.270 nan 0.000 0.401 194 V N 4.911 124.891 119.914 0.111 0.000 2.540 194 V HA 0.168 4.215 4.120 -0.122 0.000 0.297 194 V C 0.887 177.059 176.094 0.130 0.000 1.024 194 V CA 0.950 63.308 62.300 0.096 0.000 1.105 194 V CB 0.370 32.233 31.823 0.066 0.000 0.938 194 V HN 1.015 nan 8.190 nan 0.000 0.482 195 A N 5.632 128.486 122.820 0.058 0.000 1.944 195 A HA 0.518 4.765 4.320 -0.122 0.000 0.207 195 A C 0.486 178.070 177.584 0.000 0.000 1.265 195 A CA 0.441 52.451 52.037 -0.045 0.000 0.712 195 A CB 0.226 19.022 19.000 -0.339 0.000 0.915 195 A HN 0.600 nan 8.150 nan 0.000 0.470 196 L N 0.512 121.753 121.223 0.030 0.000 2.409 196 L HA 0.494 4.761 4.340 -0.122 0.000 0.262 196 L C -1.490 175.422 176.870 0.069 0.000 0.992 196 L CA -0.645 54.229 54.840 0.055 0.000 0.817 196 L CB 2.427 44.548 42.059 0.102 0.000 1.350 196 L HN 0.108 nan 8.230 nan 0.000 0.411 197 I N 3.406 124.017 120.570 0.068 0.000 2.382 197 I HA 0.430 4.526 4.170 -0.122 0.000 0.285 197 I C -0.412 175.768 176.117 0.105 0.000 1.007 197 I CA -0.300 61.050 61.300 0.083 0.000 1.142 197 I CB 1.565 39.608 38.000 0.073 0.000 1.289 197 I HN 0.493 nan 8.210 nan 0.000 0.453 198 M N 5.266 124.939 119.600 0.122 0.000 2.644 198 M HA 0.469 4.875 4.480 -0.122 0.000 0.316 198 M C -0.434 175.960 176.300 0.157 0.000 1.200 198 M CA -0.651 54.729 55.300 0.133 0.000 0.944 198 M CB 1.745 34.411 32.600 0.111 0.000 1.691 198 M HN 0.315 nan 8.290 nan 0.000 0.471 199 N N 0.616 119.428 118.700 0.187 0.000 2.354 199 N HA 0.378 5.045 4.740 -0.122 0.000 0.287 199 N C -0.947 174.638 175.510 0.125 0.000 1.016 199 N CA -0.275 52.891 53.050 0.192 0.000 0.871 199 N CB 1.584 40.241 38.487 0.284 0.000 1.299 199 N HN 0.470 nan 8.380 nan 0.000 0.482 200 S N 0.418 116.173 115.700 0.093 0.000 2.576 200 S HA 0.221 4.618 4.470 -0.122 0.000 0.272 200 S C 0.710 175.409 174.600 0.164 0.000 1.352 200 S CA -0.552 57.699 58.200 0.085 0.000 1.021 200 S CB 0.325 63.584 63.200 0.099 0.000 0.887 200 S HN 0.636 nan 8.310 nan 0.000 0.542 201 S N 0.197 116.059 115.700 0.269 0.000 2.651 201 S HA 0.695 5.092 4.470 -0.122 0.000 0.291 201 S C 0.944 175.621 174.600 0.128 0.000 1.141 201 S CA -0.246 58.081 58.200 0.212 0.000 1.027 201 S CB 1.034 64.386 63.200 0.254 0.000 1.043 201 S HN 1.628 nan 8.310 nan 0.000 0.530 202 G N 0.898 109.741 108.800 0.070 0.000 2.179 202 G HA2 -0.254 3.633 3.960 -0.122 0.000 0.257 202 G HA3 -0.254 3.633 3.960 -0.122 0.000 0.257 202 G C 0.130 175.053 174.900 0.039 0.000 1.010 202 G CA 0.185 45.315 45.100 0.049 0.000 0.736 202 G HN 0.949 nan 8.290 nan 0.000 0.513 203 S N 0.026 115.742 115.700 0.027 0.000 2.572 203 S HA 0.390 4.787 4.470 -0.122 0.000 0.279 203 S C 1.873 176.470 174.600 -0.006 0.000 1.341 203 S CA 0.429 58.636 58.200 0.012 0.000 1.043 203 S CB 1.256 64.454 63.200 -0.003 0.000 0.887 203 S HN 0.857 nan 8.310 nan 0.000 0.516 204 T N 0.303 114.854 114.554 -0.005 0.000 3.023 204 T HA 0.170 4.447 4.350 -0.122 0.000 0.266 204 T C 0.977 175.657 174.700 -0.033 0.000 1.093 204 T CA 0.427 62.519 62.100 -0.013 0.000 1.129 204 T CB -0.169 68.697 68.868 -0.003 0.000 0.899 204 T HN 0.617 nan 8.240 nan 0.000 0.491 205 G N 0.512 109.285 108.800 -0.046 0.000 2.795 205 G HA2 0.665 4.552 3.960 -0.122 0.000 0.267 205 G HA3 0.665 4.552 3.960 -0.122 0.000 0.267 205 G C -0.622 174.215 174.900 -0.104 0.000 1.362 205 G CA -1.242 43.812 45.100 -0.077 0.000 1.048 205 G HN 0.374 nan 8.290 nan 0.000 0.547 206 L N 1.423 122.542 121.223 -0.174 0.000 2.473 206 L HA 0.239 4.506 4.340 -0.122 0.000 0.268 206 L C -1.567 175.247 176.870 -0.094 0.000 1.215 206 L CA -1.305 53.394 54.840 -0.235 0.000 0.823 206 L CB 0.614 42.278 42.059 -0.659 0.000 1.099 206 L HN 0.286 nan 8.230 nan 0.000 0.483 207 P HA 0.105 nan 4.420 nan 0.000 0.268 207 P C -1.208 176.176 177.300 0.139 0.000 1.204 207 P CA -0.030 63.116 63.100 0.077 0.000 0.768 207 P CB 0.437 32.197 31.700 0.100 0.000 0.842 208 K N 1.086 121.518 120.400 0.054 0.000 2.098 208 K HA 0.546 4.793 4.320 -0.122 0.000 0.258 208 K C 0.653 177.338 176.600 0.140 0.000 0.973 208 K CA -0.794 55.508 56.287 0.024 0.000 0.898 208 K CB 1.286 33.616 32.500 -0.283 0.000 1.057 208 K HN 0.503 nan 8.250 nan 0.000 0.447 209 G N 0.992 109.891 108.800 0.165 0.000 2.350 209 G HA2 0.322 4.208 3.960 -0.122 0.000 0.306 209 G HA3 0.322 4.208 3.960 -0.122 0.000 0.306 209 G C -0.465 174.590 174.900 0.259 0.000 1.094 209 G CA -0.455 44.754 45.100 0.183 0.000 0.953 209 G HN 0.273 nan 8.290 nan 0.000 0.420 210 V N 3.774 123.822 119.914 0.224 0.000 2.385 210 V HA 0.168 4.215 4.120 -0.122 0.000 0.269 210 V C 0.271 176.410 176.094 0.074 0.000 1.043 210 V CA -0.384 62.005 62.300 0.150 0.000 0.906 210 V CB 0.976 32.870 31.823 0.119 0.000 0.995 210 V HN 0.750 nan 8.190 nan 0.000 0.467 211 Q N 5.463 125.279 119.800 0.027 0.000 2.314 211 Q HA 0.551 4.818 4.340 -0.122 0.000 0.257 211 Q C -0.954 175.042 176.000 -0.005 0.000 0.975 211 Q CA -0.121 55.695 55.803 0.023 0.000 0.933 211 Q CB 1.379 30.128 28.738 0.019 0.000 1.195 211 Q HN 0.618 nan 8.270 nan 0.000 0.426 212 L N 2.257 123.488 121.223 0.014 0.000 2.334 212 L HA 0.536 4.803 4.340 -0.122 0.000 0.276 212 L C 0.515 177.377 176.870 -0.014 0.000 1.014 212 L CA -0.769 54.062 54.840 -0.014 0.000 0.815 212 L CB 1.718 43.787 42.059 0.017 0.000 1.268 212 L HN 0.651 nan 8.230 nan 0.000 0.428 213 T N -3.783 110.748 114.554 -0.038 0.000 2.923 213 T HA 0.277 4.554 4.350 -0.122 0.000 0.281 213 T C 1.107 175.786 174.700 -0.036 0.000 0.995 213 T CA -0.623 61.480 62.100 0.004 0.000 0.985 213 T CB 1.076 69.953 68.868 0.014 0.000 1.114 213 T HN 0.491 nan 8.240 nan 0.000 0.548 214 H N -0.345 118.708 119.070 -0.029 0.000 2.387 214 H HA -0.088 4.392 4.556 -0.126 0.000 0.299 214 H C 2.078 177.350 175.328 -0.093 0.000 1.099 214 H CA 2.090 58.113 56.048 -0.042 0.000 1.315 214 H CB 0.146 29.908 29.762 -0.000 0.000 1.380 214 H HN 0.768 nan 8.280 nan 0.000 0.513 215 E N 1.049 121.267 120.200 0.030 0.000 2.077 215 E HA -0.138 4.139 4.350 -0.122 0.000 0.193 215 E C 1.956 178.484 176.600 -0.120 0.000 0.989 215 E CA 0.958 57.332 56.400 -0.044 0.000 0.800 215 E CB 0.011 29.686 29.700 -0.041 0.000 0.746 215 E HN 0.327 nan 8.360 nan 0.000 0.452 216 N N 0.204 118.821 118.700 -0.139 0.000 2.069 216 N HA -0.172 4.495 4.740 -0.122 0.000 0.191 216 N C 1.914 177.221 175.510 -0.337 0.000 1.031 216 N CA 1.574 54.498 53.050 -0.209 0.000 0.852 216 N CB -0.269 38.090 38.487 -0.212 0.000 1.018 216 N HN 0.325 nan 8.380 nan 0.000 0.423 217 I N 0.717 121.063 120.570 -0.374 0.000 2.286 217 I HA -0.148 3.949 4.170 -0.122 0.000 0.245 217 I C 2.196 177.820 176.117 -0.820 0.000 1.104 217 I CA 0.636 61.590 61.300 -0.577 0.000 1.397 217 I CB -0.320 37.410 38.000 -0.449 0.000 1.072 217 I HN -0.018 nan 8.210 nan 0.000 0.417 218 V N -2.204 117.399 119.914 -0.519 0.000 2.759 218 V HA -0.167 3.880 4.120 -0.122 0.000 0.256 218 V C 2.206 178.161 176.094 -0.232 0.000 1.080 218 V CA 1.974 64.065 62.300 -0.349 0.000 1.101 218 V CB -1.358 30.427 31.823 -0.063 0.000 0.698 218 V HN 0.329 nan 8.190 nan 0.000 0.477 219 T N 0.974 115.366 114.554 -0.271 0.000 2.737 219 T HA -0.149 4.128 4.350 -0.122 0.000 0.265 219 T C 1.983 176.410 174.700 -0.454 0.000 1.038 219 T CA 2.082 64.002 62.100 -0.300 0.000 1.144 219 T CB -0.360 68.367 68.868 -0.235 0.000 0.866 219 T HN 0.544 nan 8.240 nan 0.000 0.434 220 R N 1.008 121.273 120.500 -0.393 0.000 2.105 220 R HA -0.069 4.198 4.340 -0.122 0.000 0.239 220 R C 1.841 178.136 176.300 -0.009 0.000 1.135 220 R CA 1.543 57.498 56.100 -0.242 0.000 0.967 220 R CB -1.117 29.021 30.300 -0.270 0.000 0.861 220 R HN 0.300 nan 8.270 nan 0.000 0.442 221 F N 0.207 120.084 119.950 -0.121 0.000 2.216 221 F HA -0.078 4.376 4.527 -0.121 0.000 0.300 221 F C 2.657 178.397 175.800 -0.100 0.000 1.085 221 F CA 1.315 59.252 58.000 -0.105 0.000 1.326 221 F CB -1.357 37.588 39.000 -0.092 0.000 1.027 221 F HN 0.191 nan 8.300 nan 0.000 0.497 222 S N -0.833 114.911 115.700 0.074 0.000 2.355 222 S HA -0.186 4.211 4.470 -0.122 0.000 0.222 222 S C 1.931 176.637 174.600 0.177 0.000 1.031 222 S CA 1.384 59.639 58.200 0.093 0.000 0.993 222 S CB -0.543 62.675 63.200 0.029 0.000 0.859 222 S HN 0.546 nan 8.310 nan 0.000 0.453 223 H N 0.516 119.658 119.070 0.121 0.000 2.352 223 H HA 0.022 4.506 4.556 -0.120 0.000 0.299 223 H C 2.517 177.928 175.328 0.138 0.000 1.097 223 H CA 0.980 57.101 56.048 0.122 0.000 1.311 223 H CB -0.219 29.575 29.762 0.053 0.000 1.377 223 H HN 0.554 nan 8.280 nan 0.000 0.504 224 A N 1.609 124.566 122.820 0.227 0.000 1.933 224 A HA -0.176 4.071 4.320 -0.122 0.000 0.218 224 A C 2.172 179.818 177.584 0.102 0.000 1.175 224 A CA 1.641 53.762 52.037 0.139 0.000 0.628 224 A CB -0.340 18.699 19.000 0.065 0.000 0.814 224 A HN 0.540 nan 8.150 nan 0.000 0.444 225 R N -0.438 120.105 120.500 0.071 0.000 2.359 225 R HA 0.132 4.399 4.340 -0.122 0.000 0.231 225 R C -0.345 176.080 176.300 0.209 0.000 0.913 225 R CA 0.011 56.132 56.100 0.035 0.000 1.075 225 R CB -0.287 29.909 30.300 -0.173 0.000 1.087 225 R HN 0.369 nan 8.270 nan 0.000 0.515 226 D N 2.739 123.307 120.400 0.280 0.000 2.389 226 D HA 0.046 4.613 4.640 -0.122 0.000 0.247 226 D C -1.383 175.044 176.300 0.211 0.000 1.128 226 D CA -1.803 52.401 54.000 0.341 0.000 0.884 226 D CB 1.732 42.763 40.800 0.385 0.000 1.194 226 D HN 0.011 nan 8.370 nan 0.000 0.441 227 P HA -0.107 nan 4.420 nan 0.000 0.222 227 P C 1.346 178.638 177.300 -0.014 0.000 1.147 227 P CA 0.651 63.747 63.100 -0.007 0.000 0.790 227 P CB 0.571 32.154 31.700 -0.196 0.000 0.780 228 I N -2.561 118.010 120.570 0.001 0.000 3.039 228 I HA 0.000 4.097 4.170 -0.122 0.000 0.270 228 I C 1.880 177.794 176.117 -0.339 0.000 1.150 228 I CA 0.823 62.011 61.300 -0.187 0.000 1.448 228 I CB -1.350 36.507 38.000 -0.238 0.000 1.197 228 I HN -0.125 nan 8.210 nan 0.000 0.450 229 Y N 0.743 121.081 120.300 0.063 0.000 2.458 229 Y HA 0.463 4.939 4.550 -0.123 0.000 0.256 229 Y C 1.437 177.378 175.900 0.069 0.000 1.159 229 Y CA 0.052 58.174 58.100 0.038 0.000 1.261 229 Y CB 0.414 38.869 38.460 -0.009 0.000 1.119 229 Y HN 0.059 nan 8.280 nan 0.000 0.524 230 G N -0.784 108.132 108.800 0.195 0.000 3.214 230 G HA2 0.312 4.199 3.960 -0.122 0.000 0.188 230 G HA3 0.312 4.199 3.960 -0.122 0.000 0.188 230 G C -1.200 173.809 174.900 0.181 0.000 1.126 230 G CA -0.815 44.404 45.100 0.199 0.000 0.796 230 G HN -0.068 nan 8.290 nan 0.000 0.631 231 N N 0.758 119.598 118.700 0.233 0.000 2.295 231 N HA 0.309 4.976 4.740 -0.122 0.000 0.293 231 N C -0.984 174.705 175.510 0.298 0.000 1.040 231 N CA -0.371 52.848 53.050 0.282 0.000 0.840 231 N CB 2.563 41.332 38.487 0.470 0.000 1.468 231 N HN 0.458 nan 8.380 nan 0.000 0.478 232 Q N 0.479 120.417 119.800 0.231 0.000 2.299 232 Q HA 0.293 4.560 4.340 -0.122 0.000 0.246 232 Q C 0.063 176.218 176.000 0.258 0.000 0.935 232 Q CA -0.546 55.367 55.803 0.183 0.000 0.887 232 Q CB 1.493 30.294 28.738 0.105 0.000 1.223 232 Q HN 0.298 nan 8.270 nan 0.000 0.439 233 V N 2.176 122.174 119.914 0.139 0.000 2.557 233 V HA 0.016 4.062 4.120 -0.122 0.000 0.301 233 V C 0.234 176.425 176.094 0.161 0.000 1.026 233 V CA 0.841 63.225 62.300 0.140 0.000 1.137 233 V CB 0.720 32.589 31.823 0.076 0.000 0.917 233 V HN 0.760 nan 8.190 nan 0.000 0.484 234 S N 6.535 122.343 115.700 0.179 0.000 2.481 234 S HA 0.390 4.787 4.470 -0.122 0.000 0.262 234 S C -2.858 171.767 174.600 0.040 0.000 1.061 234 S CA -0.994 57.254 58.200 0.079 0.000 1.039 234 S CB 1.514 64.732 63.200 0.030 0.000 1.170 234 S HN 0.532 nan 8.310 nan 0.000 0.437 235 P HA 0.311 nan 4.420 nan 0.000 0.264 235 P C 1.013 178.299 177.300 -0.025 0.000 1.183 235 P CA 1.555 64.657 63.100 0.003 0.000 0.763 235 P CB 0.338 32.049 31.700 0.018 0.000 0.807 236 G N 1.217 109.995 108.800 -0.038 0.000 2.175 236 G HA2 -0.210 3.677 3.960 -0.122 0.000 0.244 236 G HA3 -0.210 3.677 3.960 -0.122 0.000 0.244 236 G C 0.255 175.077 174.900 -0.130 0.000 0.982 236 G CA -0.032 45.032 45.100 -0.060 0.000 0.641 236 G HN 0.618 nan 8.290 nan 0.000 0.527 237 T N 1.417 115.850 114.554 -0.201 0.000 2.834 237 T HA 0.578 4.855 4.350 -0.122 0.000 0.298 237 T C 0.396 174.862 174.700 -0.390 0.000 0.966 237 T CA 0.893 62.729 62.100 -0.440 0.000 1.141 237 T CB 1.466 69.776 68.868 -0.931 0.000 0.905 237 T HN 1.446 nan 8.240 nan 0.000 0.535 238 A N 3.640 126.243 122.820 -0.362 0.000 2.335 238 A HA 0.665 4.912 4.320 -0.122 0.000 0.304 238 A C -0.563 176.813 177.584 -0.347 0.000 1.118 238 A CA -0.681 51.187 52.037 -0.282 0.000 0.757 238 A CB 1.087 19.994 19.000 -0.155 0.000 1.188 238 A HN 0.656 nan 8.150 nan 0.000 0.460 239 V N 3.787 123.470 119.914 -0.385 0.000 2.370 239 V HA 0.327 4.374 4.120 -0.122 0.000 0.283 239 V C 0.113 176.047 176.094 -0.267 0.000 1.023 239 V CA -0.439 61.614 62.300 -0.411 0.000 0.857 239 V CB 1.331 32.728 31.823 -0.711 0.000 0.985 239 V HN 0.836 nan 8.190 nan 0.000 0.443 240 L N 4.909 126.007 121.223 -0.210 0.000 2.313 240 L HA 0.508 4.775 4.340 -0.122 0.000 0.282 240 L C 0.304 177.136 176.870 -0.064 0.000 1.092 240 L CA 0.486 55.238 54.840 -0.146 0.000 0.831 240 L CB 1.169 43.107 42.059 -0.203 0.000 1.159 240 L HN 0.797 nan 8.230 nan 0.000 0.442 241 T N 3.772 118.324 114.554 -0.004 0.000 2.841 241 T HA 0.425 4.702 4.350 -0.122 0.000 0.283 241 T C 0.368 175.090 174.700 0.036 0.000 1.000 241 T CA -0.501 61.626 62.100 0.044 0.000 0.977 241 T CB 1.433 70.393 68.868 0.155 0.000 0.979 241 T HN 0.480 nan 8.240 nan 0.000 0.446 242 V N 2.726 122.630 119.914 -0.016 0.000 3.380 242 V HA 0.500 4.547 4.120 -0.122 0.000 0.307 242 V C 0.179 176.189 176.094 -0.140 0.000 1.434 242 V CA -0.276 62.022 62.300 -0.003 0.000 1.075 242 V CB 0.003 31.773 31.823 -0.088 0.000 0.954 242 V HN 0.569 nan 8.190 nan 0.000 0.444 243 V N 2.434 122.215 119.914 -0.221 0.000 2.546 243 V HA 0.396 4.443 4.120 -0.122 0.000 0.284 243 V C -2.186 173.754 176.094 -0.257 0.000 1.050 243 V CA -1.740 60.361 62.300 -0.332 0.000 0.981 243 V CB 1.070 32.496 31.823 -0.662 0.000 0.990 243 V HN 0.316 nan 8.190 nan 0.000 0.474 244 P HA 0.067 nan 4.420 nan 0.000 0.262 244 P C 0.250 177.498 177.300 -0.086 0.000 1.199 244 P CA 0.092 63.110 63.100 -0.137 0.000 0.763 244 P CB 0.177 31.893 31.700 0.026 0.000 0.790 245 F N 2.179 121.944 119.950 -0.309 0.000 2.234 245 F HA -0.146 4.310 4.527 -0.117 0.000 0.299 245 F C 2.494 177.993 175.800 -0.501 0.000 1.087 245 F CA 1.348 59.047 58.000 -0.501 0.000 1.340 245 F CB -1.321 36.960 39.000 -1.198 0.000 1.031 245 F HN 0.550 nan 8.300 nan 0.000 0.500 246 H N -1.292 117.655 119.070 -0.204 0.000 2.491 246 H HA -0.093 4.390 4.556 -0.122 0.000 0.290 246 H C 0.728 176.166 175.328 0.182 0.000 1.050 246 H CA 0.969 57.092 56.048 0.125 0.000 1.309 246 H CB -1.017 28.869 29.762 0.205 0.000 1.392 246 H HN 0.221 nan 8.280 nan 0.000 0.554 247 H N 0.561 119.160 119.070 -0.786 0.000 2.482 247 H HA 0.179 4.662 4.556 -0.122 0.000 0.344 247 H C 1.155 176.429 175.328 -0.090 0.000 1.151 247 H CA 0.482 56.244 56.048 -0.476 0.000 1.300 247 H CB 1.611 31.099 29.762 -0.457 0.000 1.494 247 H HN 0.322 nan 8.280 nan 0.000 0.542 248 G N 3.680 112.328 108.800 -0.254 0.000 2.469 248 G HA2 -0.330 3.556 3.960 -0.122 0.000 0.220 248 G HA3 -0.330 3.556 3.960 -0.122 0.000 0.220 248 G C 1.273 176.408 174.900 0.391 0.000 1.136 248 G CA 0.520 45.695 45.100 0.125 0.000 0.759 248 G HN 0.617 nan 8.290 nan 0.000 0.562 249 F N 2.574 122.757 119.950 0.387 0.000 2.075 249 F HA 0.010 4.463 4.527 -0.123 0.000 0.297 249 F C 2.522 178.429 175.800 0.180 0.000 1.113 249 F CA 1.392 59.558 58.000 0.276 0.000 1.218 249 F CB -0.897 38.246 39.000 0.239 0.000 0.984 249 F HN 0.123 nan 8.300 nan 0.000 0.472 250 G N -0.129 108.767 108.800 0.160 0.000 2.403 250 G HA2 -0.255 3.632 3.960 -0.122 0.000 0.216 250 G HA3 -0.255 3.632 3.960 -0.122 0.000 0.216 250 G C 1.585 176.577 174.900 0.153 0.000 1.154 250 G CA 0.858 46.015 45.100 0.096 0.000 0.784 250 G HN 0.394 nan 8.290 nan 0.000 0.538 251 M N 0.212 119.845 119.600 0.055 0.000 2.067 251 M HA 0.159 4.565 4.480 -0.122 0.000 0.260 251 M C 1.953 178.054 176.300 -0.332 0.000 1.069 251 M CA 1.504 56.721 55.300 -0.138 0.000 1.117 251 M CB -0.547 31.729 32.600 -0.540 0.000 1.334 251 M HN 0.178 nan 8.290 nan 0.000 0.407 252 F N -0.676 119.329 119.950 0.090 0.000 2.569 252 F HA 0.037 4.489 4.527 -0.125 0.000 0.295 252 F C 2.336 178.085 175.800 -0.085 0.000 1.115 252 F CA 1.067 59.082 58.000 0.025 0.000 1.450 252 F CB -0.948 38.069 39.000 0.029 0.000 1.107 252 F HN 0.315 nan 8.300 nan 0.000 0.563 253 T N -3.049 111.501 114.554 -0.007 0.000 2.737 253 T HA -0.154 4.123 4.350 -0.122 0.000 0.265 253 T C 1.933 176.108 174.700 -0.875 0.000 1.038 253 T CA 1.861 63.711 62.100 -0.416 0.000 1.144 253 T CB -0.982 67.737 68.868 -0.248 0.000 0.866 253 T HN 0.122 nan 8.240 nan 0.000 0.434 254 T N 2.556 116.816 114.554 -0.491 0.000 2.737 254 T HA 0.128 4.405 4.350 -0.122 0.000 0.265 254 T C 1.978 176.344 174.700 -0.558 0.000 1.038 254 T CA 1.194 62.973 62.100 -0.534 0.000 1.144 254 T CB -0.560 67.869 68.868 -0.731 0.000 0.866 254 T HN 0.261 nan 8.240 nan 0.000 0.434 255 L N 0.774 121.748 121.223 -0.414 0.000 2.046 255 L HA -0.036 4.230 4.340 -0.122 0.000 0.208 255 L C 3.039 179.797 176.870 -0.188 0.000 1.077 255 L CA 1.371 56.093 54.840 -0.196 0.000 0.747 255 L CB -1.103 41.042 42.059 0.144 0.000 0.896 255 L HN 0.369 nan 8.230 nan 0.000 0.432 256 G N -0.761 107.949 108.800 -0.151 0.000 2.440 256 G HA2 -0.295 3.592 3.960 -0.122 0.000 0.218 256 G HA3 -0.295 3.592 3.960 -0.122 0.000 0.218 256 G C 1.283 175.984 174.900 -0.332 0.000 1.154 256 G CA 0.628 45.600 45.100 -0.213 0.000 0.767 256 G HN 0.250 nan 8.290 nan 0.000 0.552 257 Y N 0.670 120.794 120.300 -0.295 0.000 2.274 257 Y HA 0.075 4.551 4.550 -0.124 0.000 0.290 257 Y C 2.746 178.346 175.900 -0.500 0.000 1.145 257 Y CA 0.033 57.873 58.100 -0.434 0.000 1.203 257 Y CB -0.701 37.650 38.460 -0.182 0.000 0.984 257 Y HN 0.109 nan 8.280 nan 0.000 0.533 258 L N -0.978 120.100 121.223 -0.242 0.000 2.056 258 L HA -0.201 4.066 4.340 -0.122 0.000 0.207 258 L C 2.181 178.993 176.870 -0.096 0.000 1.078 258 L CA 0.730 55.508 54.840 -0.103 0.000 0.749 258 L CB -0.543 41.448 42.059 -0.113 0.000 0.901 258 L HN 0.151 nan 8.230 nan 0.000 0.433 259 I N -0.271 120.090 120.570 -0.349 0.000 2.335 259 I HA -0.301 3.796 4.170 -0.122 0.000 0.251 259 I C 2.372 178.233 176.117 -0.426 0.000 1.129 259 I CA 1.356 62.350 61.300 -0.510 0.000 1.402 259 I CB -1.128 36.329 38.000 -0.904 0.000 1.069 259 I HN 0.416 nan 8.210 nan 0.000 0.424 260 C N 0.507 119.450 119.300 -0.596 0.000 2.539 260 C HA 0.266 4.653 4.460 -0.122 0.000 0.268 260 C C 1.915 176.358 174.990 -0.912 0.000 1.395 260 C CA 0.598 59.114 59.018 -0.837 0.000 1.757 260 C CB -1.007 25.750 27.740 -1.637 0.000 1.851 260 C HN 0.777 nan 8.230 nan 0.000 0.545 261 G N 0.105 108.261 108.800 -1.073 0.000 2.136 261 G HA2 -0.227 3.660 3.960 -0.122 0.000 0.242 261 G HA3 -0.227 3.660 3.960 -0.122 0.000 0.242 261 G C -0.061 174.548 174.900 -0.485 0.000 0.989 261 G CA -0.279 43.792 45.100 -1.715 0.000 0.682 261 G HN 0.332 nan 8.290 nan 0.000 0.522 262 F N 0.233 120.001 119.950 -0.303 0.000 2.406 262 F HA 0.536 4.994 4.527 -0.116 0.000 0.327 262 F C 1.252 176.942 175.800 -0.184 0.000 1.153 262 F CA -1.652 56.207 58.000 -0.235 0.000 1.218 262 F CB 0.550 39.380 39.000 -0.284 0.000 1.215 262 F HN 0.100 nan 8.300 nan 0.000 0.570 263 R N 1.352 121.845 120.500 -0.012 0.000 2.210 263 R HA 0.440 4.707 4.340 -0.122 0.000 0.338 263 R C -1.549 174.605 176.300 -0.243 0.000 1.062 263 R CA -0.296 55.721 56.100 -0.138 0.000 0.902 263 R CB 0.388 30.628 30.300 -0.100 0.000 1.050 263 R HN 0.452 nan 8.270 nan 0.000 0.461 264 V N 6.352 126.030 119.914 -0.393 0.000 2.372 264 V HA 0.095 4.142 4.120 -0.122 0.000 0.261 264 V C 0.075 176.040 176.094 -0.214 0.000 1.055 264 V CA -0.424 61.659 62.300 -0.362 0.000 0.930 264 V CB 1.245 32.675 31.823 -0.655 0.000 1.031 264 V HN 0.495 nan 8.190 nan 0.000 0.479 265 V N 7.026 126.827 119.914 -0.189 0.000 2.304 265 V HA 0.257 4.304 4.120 -0.122 0.000 0.262 265 V C 0.342 176.384 176.094 -0.086 0.000 1.061 265 V CA -0.120 62.047 62.300 -0.223 0.000 0.872 265 V CB 0.923 32.546 31.823 -0.333 0.000 1.077 265 V HN 0.894 nan 8.190 nan 0.000 0.480 266 M N 6.206 125.821 119.600 0.025 0.000 2.143 266 M HA 0.408 4.815 4.480 -0.122 0.000 0.348 266 M C -1.143 175.168 176.300 0.017 0.000 1.375 266 M CA -0.465 54.901 55.300 0.109 0.000 1.124 266 M CB 0.793 33.564 32.600 0.285 0.000 1.669 266 M HN 0.553 nan 8.290 nan 0.000 0.469 267 L N 6.495 127.733 121.223 0.025 0.000 2.305 267 L HA 0.452 4.719 4.340 -0.122 0.000 0.284 267 L C 0.659 177.554 176.870 0.042 0.000 1.013 267 L CA 0.240 55.107 54.840 0.044 0.000 0.819 267 L CB 1.645 43.771 42.059 0.111 0.000 1.227 267 L HN 0.833 nan 8.230 nan 0.000 0.417 268 T N 0.013 114.496 114.554 -0.117 0.000 3.054 268 T HA 0.327 4.604 4.350 -0.122 0.000 0.255 268 T C 0.547 174.786 174.700 -0.768 0.000 1.035 268 T CA -0.065 61.838 62.100 -0.327 0.000 0.941 268 T CB -0.098 68.636 68.868 -0.224 0.000 1.026 268 T HN 0.473 nan 8.240 nan 0.000 0.533 269 K N 0.865 120.935 120.400 -0.550 0.000 2.244 269 K HA 0.529 4.776 4.320 -0.122 0.000 0.260 269 K C -1.058 175.347 176.600 -0.324 0.000 0.951 269 K CA -0.832 55.136 56.287 -0.531 0.000 0.826 269 K CB 1.284 33.662 32.500 -0.202 0.000 1.108 269 K HN 0.018 nan 8.250 nan 0.000 0.433 270 F N 1.073 121.045 119.950 0.038 0.000 2.654 270 F HA 0.038 4.491 4.527 -0.123 0.000 0.303 270 F C 0.577 176.402 175.800 0.041 0.000 1.099 270 F CA -1.118 56.904 58.000 0.038 0.000 1.270 270 F CB -0.146 38.858 39.000 0.007 0.000 1.024 270 F HN 0.458 nan 8.300 nan 0.000 0.548 271 D N 1.027 121.524 120.400 0.163 0.000 2.382 271 D HA -0.062 4.505 4.640 -0.122 0.000 0.240 271 D C 1.121 177.508 176.300 0.146 0.000 1.146 271 D CA 0.101 54.176 54.000 0.125 0.000 0.897 271 D CB 1.154 42.000 40.800 0.077 0.000 1.197 271 D HN 0.541 nan 8.370 nan 0.000 0.432 272 E N 1.459 121.731 120.200 0.120 0.000 2.085 272 E HA -0.294 3.983 4.350 -0.122 0.000 0.194 272 E C 1.312 177.989 176.600 0.128 0.000 0.994 272 E CA 1.194 57.670 56.400 0.128 0.000 0.801 272 E CB -0.249 29.513 29.700 0.104 0.000 0.743 272 E HN 0.625 nan 8.360 nan 0.000 0.453 273 E N 0.343 120.612 120.200 0.115 0.000 2.051 273 E HA -0.127 4.149 4.350 -0.122 0.000 0.192 273 E C 2.186 178.832 176.600 0.076 0.000 0.991 273 E CA 1.766 58.237 56.400 0.119 0.000 0.799 273 E CB -0.078 29.711 29.700 0.148 0.000 0.748 273 E HN 0.347 nan 8.360 nan 0.000 0.449 274 T N 0.924 115.536 114.554 0.097 0.000 2.821 274 T HA -0.138 4.138 4.350 -0.122 0.000 0.267 274 T C 1.483 176.237 174.700 0.089 0.000 1.046 274 T CA 0.843 62.995 62.100 0.086 0.000 1.139 274 T CB -0.351 68.565 68.868 0.081 0.000 0.871 274 T HN 0.156 nan 8.240 nan 0.000 0.454 275 F N 1.769 121.713 119.950 -0.009 0.000 2.069 275 F HA -0.056 4.398 4.527 -0.122 0.000 0.298 275 F C 1.880 177.620 175.800 -0.100 0.000 1.113 275 F CA 1.304 59.292 58.000 -0.020 0.000 1.214 275 F CB -0.396 38.605 39.000 0.001 0.000 0.978 275 F HN 0.038 nan 8.300 nan 0.000 0.474 276 L N 0.120 121.259 121.223 -0.140 0.000 2.109 276 L HA -0.178 4.089 4.340 -0.122 0.000 0.207 276 L C 2.516 179.032 176.870 -0.589 0.000 1.086 276 L CA 1.569 56.099 54.840 -0.517 0.000 0.760 276 L CB -0.764 40.703 42.059 -0.986 0.000 0.910 276 L HN 0.113 nan 8.230 nan 0.000 0.437 277 K N -0.100 120.084 120.400 -0.359 0.000 2.057 277 K HA -0.167 4.080 4.320 -0.122 0.000 0.207 277 K C 1.997 178.563 176.600 -0.056 0.000 1.049 277 K CA 1.816 58.090 56.287 -0.021 0.000 0.931 277 K CB -0.039 32.527 32.500 0.109 0.000 0.714 277 K HN 0.177 nan 8.250 nan 0.000 0.440 278 T N 1.916 116.428 114.554 -0.070 0.000 2.708 278 T HA -0.120 4.156 4.350 -0.122 0.000 0.266 278 T C 1.786 176.468 174.700 -0.031 0.000 1.037 278 T CA 1.373 63.494 62.100 0.034 0.000 1.146 278 T CB -0.171 68.699 68.868 0.003 0.000 0.865 278 T HN 0.157 nan 8.240 nan 0.000 0.435 279 L N 0.801 121.877 121.223 -0.244 0.000 2.013 279 L HA -0.226 4.041 4.340 -0.122 0.000 0.212 279 L C 2.949 179.765 176.870 -0.091 0.000 1.073 279 L CA 1.759 56.464 54.840 -0.226 0.000 0.753 279 L CB -0.576 41.298 42.059 -0.308 0.000 0.890 279 L HN 0.373 nan 8.230 nan 0.000 0.432 280 Q N -0.091 119.673 119.800 -0.060 0.000 2.016 280 Q HA -0.227 4.040 4.340 -0.122 0.000 0.200 280 Q C 1.720 177.686 176.000 -0.056 0.000 0.978 280 Q CA 1.953 57.755 55.803 -0.002 0.000 0.833 280 Q CB 0.064 28.868 28.738 0.110 0.000 0.895 280 Q HN 0.410 nan 8.270 nan 0.000 0.427 281 D N -0.570 119.749 120.400 -0.135 0.000 2.178 281 D HA -0.119 4.448 4.640 -0.122 0.000 0.202 281 D C 0.798 176.864 176.300 -0.391 0.000 0.974 281 D CA 1.052 54.869 54.000 -0.306 0.000 0.841 281 D CB -0.011 40.491 40.800 -0.497 0.000 0.953 281 D HN 0.399 nan 8.370 nan 0.000 0.478 282 Y N 0.278 120.545 120.300 -0.054 0.000 2.493 282 Y HA 0.235 4.712 4.550 -0.121 0.000 0.275 282 Y C 0.262 176.114 175.900 -0.080 0.000 1.183 282 Y CA -0.369 57.693 58.100 -0.064 0.000 1.258 282 Y CB -0.075 38.339 38.460 -0.076 0.000 1.108 282 Y HN -0.257 nan 8.280 nan 0.000 0.521 283 K N -0.527 119.882 120.400 0.015 0.000 3.278 283 K HA -0.220 4.027 4.320 -0.122 0.000 0.270 283 K C -0.561 176.013 176.600 -0.045 0.000 0.955 283 K CA 0.271 56.547 56.287 -0.019 0.000 0.723 283 K CB -2.134 30.354 32.500 -0.021 0.000 1.382 283 K HN 0.293 nan 8.250 nan 0.000 0.461 284 C N 1.003 120.269 119.300 -0.058 0.000 2.648 284 C HA 0.042 4.429 4.460 -0.122 0.000 0.419 284 C C 2.321 177.226 174.990 -0.142 0.000 1.352 284 C CA 0.245 59.191 59.018 -0.119 0.000 1.816 284 C CB 0.224 27.872 27.740 -0.152 0.000 2.598 284 C HN 0.681 nan 8.230 nan 0.000 0.598 285 T N 0.225 114.664 114.554 -0.191 0.000 3.044 285 T HA 0.066 4.342 4.350 -0.122 0.000 0.255 285 T C 0.264 174.843 174.700 -0.201 0.000 1.073 285 T CA 0.474 62.459 62.100 -0.192 0.000 1.125 285 T CB -0.082 68.640 68.868 -0.243 0.000 0.908 285 T HN 0.695 nan 8.240 nan 0.000 0.480 286 N N -0.222 118.331 118.700 -0.245 0.000 2.284 286 N HA 0.676 5.343 4.740 -0.122 0.000 0.289 286 N C -1.886 173.506 175.510 -0.197 0.000 1.179 286 N CA -0.706 52.212 53.050 -0.221 0.000 0.774 286 N CB 2.737 41.047 38.487 -0.294 0.000 1.548 286 N HN 0.002 nan 8.380 nan 0.000 0.473 287 V N 1.345 121.180 119.914 -0.132 0.000 2.735 287 V HA 0.575 4.622 4.120 -0.122 0.000 0.310 287 V C -0.996 175.091 176.094 -0.011 0.000 1.061 287 V CA -0.725 61.524 62.300 -0.086 0.000 0.913 287 V CB 1.885 33.668 31.823 -0.068 0.000 1.005 287 V HN 0.599 nan 8.190 nan 0.000 0.428 288 I N 5.955 126.539 120.570 0.024 0.000 2.466 288 I HA 0.801 4.898 4.170 -0.122 0.000 0.289 288 I C -1.083 175.040 176.117 0.009 0.000 1.026 288 I CA -0.219 61.137 61.300 0.092 0.000 1.078 288 I CB 1.447 39.564 38.000 0.195 0.000 1.249 288 I HN 0.597 nan 8.210 nan 0.000 0.429 289 L N 7.194 128.453 121.223 0.060 0.000 2.491 289 L HA 0.848 5.115 4.340 -0.122 0.000 0.254 289 L C -0.895 176.065 176.870 0.151 0.000 1.048 289 L CA -1.094 53.728 54.840 -0.031 0.000 0.855 289 L CB 0.920 42.876 42.059 -0.171 0.000 1.466 289 L HN 0.336 nan 8.230 nan 0.000 0.409 290 V N -2.147 117.799 119.914 0.054 0.000 2.567 290 V HA 0.573 4.620 4.120 -0.122 0.000 0.289 290 V C -1.842 174.304 176.094 0.087 0.000 1.049 290 V CA -1.197 61.190 62.300 0.145 0.000 0.969 290 V CB 0.791 32.649 31.823 0.059 0.000 0.995 290 V HN 0.847 nan 8.190 nan 0.000 0.471 291 P HA -0.115 nan 4.420 nan 0.000 0.226 291 P C 1.591 179.017 177.300 0.209 0.000 1.146 291 P CA 1.762 65.076 63.100 0.355 0.000 0.773 291 P CB -0.307 31.508 31.700 0.190 0.000 0.772 292 T N -2.287 112.286 114.554 0.031 0.000 2.822 292 T HA -0.174 4.103 4.350 -0.122 0.000 0.270 292 T C 1.690 176.317 174.700 -0.121 0.000 1.064 292 T CA 0.814 62.878 62.100 -0.059 0.000 1.131 292 T CB -1.152 67.667 68.868 -0.081 0.000 0.858 292 T HN 0.007 nan 8.240 nan 0.000 0.483 293 L N -0.454 120.655 121.223 -0.190 0.000 2.395 293 L HA 0.347 4.614 4.340 -0.122 0.000 0.218 293 L C 1.815 178.487 176.870 -0.330 0.000 1.130 293 L CA 0.860 55.499 54.840 -0.334 0.000 0.826 293 L CB -0.676 41.076 42.059 -0.513 0.000 0.941 293 L HN 0.204 nan 8.230 nan 0.000 0.451 294 F N -0.737 119.101 119.950 -0.187 0.000 2.293 294 F HA -0.178 4.276 4.527 -0.122 0.000 0.300 294 F C 2.424 178.152 175.800 -0.121 0.000 1.086 294 F CA 0.960 58.878 58.000 -0.137 0.000 1.375 294 F CB -0.710 38.235 39.000 -0.093 0.000 1.045 294 F HN 0.183 nan 8.300 nan 0.000 0.516 295 A N 0.696 123.499 122.820 -0.028 0.000 1.892 295 A HA -0.220 4.027 4.320 -0.122 0.000 0.218 295 A C 2.158 179.755 177.584 0.022 0.000 1.188 295 A CA 2.037 54.003 52.037 -0.119 0.000 0.631 295 A CB -1.113 17.558 19.000 -0.547 0.000 0.822 295 A HN 0.391 nan 8.150 nan 0.000 0.447 296 I N -0.397 120.193 120.570 0.033 0.000 2.286 296 I HA -0.237 3.859 4.170 -0.122 0.000 0.248 296 I C 2.319 178.460 176.117 0.040 0.000 1.115 296 I CA 0.998 62.342 61.300 0.073 0.000 1.392 296 I CB -0.273 37.741 38.000 0.024 0.000 1.065 296 I HN 0.280 nan 8.210 nan 0.000 0.418 297 L N 0.113 121.338 121.223 0.002 0.000 2.109 297 L HA -0.155 4.112 4.340 -0.122 0.000 0.207 297 L C 2.217 179.178 176.870 0.152 0.000 1.086 297 L CA 1.074 55.979 54.840 0.108 0.000 0.760 297 L CB -0.624 41.514 42.059 0.132 0.000 0.910 297 L HN 0.297 nan 8.230 nan 0.000 0.437 298 N N -0.114 118.669 118.700 0.139 0.000 2.331 298 N HA -0.151 4.516 4.740 -0.122 0.000 0.180 298 N C 1.831 177.384 175.510 0.072 0.000 1.019 298 N CA 0.799 53.916 53.050 0.111 0.000 0.881 298 N CB 0.154 38.703 38.487 0.103 0.000 0.972 298 N HN -0.050 nan 8.380 nan 0.000 0.435 299 K N -0.522 119.925 120.400 0.079 0.000 2.284 299 K HA 0.223 4.470 4.320 -0.122 0.000 0.198 299 K C 0.677 177.313 176.600 0.061 0.000 1.048 299 K CA 0.073 56.404 56.287 0.074 0.000 0.987 299 K CB -0.473 32.092 32.500 0.109 0.000 0.800 299 K HN 0.256 nan 8.250 nan 0.000 0.486 300 S N 1.307 117.045 115.700 0.062 0.000 2.552 300 S HA -0.007 4.390 4.470 -0.122 0.000 0.289 300 S C 0.464 175.087 174.600 0.039 0.000 1.304 300 S CA 0.213 58.448 58.200 0.059 0.000 1.063 300 S CB 0.331 63.571 63.200 0.066 0.000 0.848 300 S HN 0.537 nan 8.310 nan 0.000 0.499 301 E N 3.553 123.782 120.200 0.049 0.000 2.465 301 E HA 0.187 4.464 4.350 -0.122 0.000 0.195 301 E C 0.489 177.119 176.600 0.051 0.000 1.028 301 E CA 0.035 56.457 56.400 0.037 0.000 0.899 301 E CB 0.212 29.930 29.700 0.031 0.000 1.032 301 E HN 0.635 nan 8.360 nan 0.000 0.468 302 L N 0.146 121.421 121.223 0.087 0.000 2.766 302 L HA 0.094 4.361 4.340 -0.122 0.000 0.242 302 L C 1.413 178.413 176.870 0.216 0.000 1.136 302 L CA -0.149 54.787 54.840 0.159 0.000 0.933 302 L CB 0.250 42.468 42.059 0.265 0.000 1.241 302 L HN 0.158 nan 8.230 nan 0.000 0.522 303 L N 1.636 122.921 121.223 0.102 0.000 2.013 303 L HA -0.233 4.034 4.340 -0.122 0.000 0.212 303 L C 2.351 179.288 176.870 0.112 0.000 1.073 303 L CA 1.928 56.807 54.840 0.065 0.000 0.753 303 L CB -0.745 41.230 42.059 -0.139 0.000 0.890 303 L HN 0.527 nan 8.230 nan 0.000 0.432 304 N N -1.435 117.294 118.700 0.048 0.000 2.461 304 N HA -0.114 4.553 4.740 -0.122 0.000 0.188 304 N C 1.238 176.746 175.510 -0.003 0.000 1.134 304 N CA 0.450 53.514 53.050 0.023 0.000 0.878 304 N CB -0.291 38.192 38.487 -0.006 0.000 0.972 304 N HN 0.062 nan 8.380 nan 0.000 0.456 305 K N -0.673 119.713 120.400 -0.023 0.000 2.486 305 K HA 0.104 4.351 4.320 -0.122 0.000 0.194 305 K C -0.396 175.958 176.600 -0.410 0.000 1.033 305 K CA 0.462 56.608 56.287 -0.236 0.000 1.004 305 K CB -0.673 31.611 32.500 -0.360 0.000 0.798 305 K HN 0.461 nan 8.250 nan 0.000 0.495 306 Y N -0.179 120.118 120.300 -0.005 0.000 2.485 306 Y HA 0.401 4.878 4.550 -0.122 0.000 0.345 306 Y C -0.106 175.792 175.900 -0.003 0.000 0.998 306 Y CA -2.165 55.934 58.100 -0.002 0.000 1.059 306 Y CB 1.229 39.698 38.460 0.015 0.000 1.234 306 Y HN -0.092 nan 8.280 nan 0.000 0.461 307 D N 2.919 123.405 120.400 0.144 0.000 2.374 307 D HA 0.180 4.747 4.640 -0.122 0.000 0.240 307 D C -0.205 176.150 176.300 0.090 0.000 1.229 307 D CA 0.325 54.374 54.000 0.082 0.000 0.895 307 D CB 0.369 41.192 40.800 0.038 0.000 1.046 307 D HN 0.607 nan 8.370 nan 0.000 0.498 308 L N 2.804 124.084 121.223 0.095 0.000 2.818 308 L HA 0.067 4.334 4.340 -0.122 0.000 0.243 308 L C 2.012 178.930 176.870 0.079 0.000 1.185 308 L CA -0.115 54.787 54.840 0.103 0.000 0.988 308 L CB -0.006 42.155 42.059 0.170 0.000 1.292 308 L HN 0.323 nan 8.230 nan 0.000 0.519 309 S N -1.242 114.488 115.700 0.050 0.000 2.469 309 S HA -0.152 4.245 4.470 -0.122 0.000 0.238 309 S C 1.323 175.932 174.600 0.016 0.000 0.998 309 S CA 1.319 59.539 58.200 0.033 0.000 0.957 309 S CB -0.401 62.811 63.200 0.020 0.000 0.764 309 S HN 0.526 nan 8.310 nan 0.000 0.514 310 N N 0.610 119.312 118.700 0.004 0.000 2.446 310 N HA 0.221 4.888 4.740 -0.122 0.000 0.179 310 N C -0.019 175.469 175.510 -0.037 0.000 1.054 310 N CA 0.054 53.090 53.050 -0.023 0.000 0.905 310 N CB -0.118 38.347 38.487 -0.037 0.000 0.973 310 N HN 0.330 nan 8.380 nan 0.000 0.448 311 L N 1.511 122.725 121.223 -0.015 0.000 2.369 311 L HA 0.115 4.382 4.340 -0.122 0.000 0.279 311 L C 0.719 177.578 176.870 -0.017 0.000 1.108 311 L CA 0.031 54.851 54.840 -0.034 0.000 0.852 311 L CB 0.944 42.994 42.059 -0.014 0.000 1.169 311 L HN 0.052 nan 8.230 nan 0.000 0.452 312 V N 1.056 120.941 119.914 -0.050 0.000 3.604 312 V HA 0.456 4.503 4.120 -0.122 0.000 0.277 312 V C 0.262 176.335 176.094 -0.034 0.000 1.399 312 V CA -0.006 62.274 62.300 -0.033 0.000 1.034 312 V CB -0.210 31.587 31.823 -0.043 0.000 0.824 312 V HN 0.809 nan 8.190 nan 0.000 0.439 313 E N 0.349 120.514 120.200 -0.058 0.000 2.321 313 E HA 0.596 4.873 4.350 -0.122 0.000 0.281 313 E C -1.830 174.735 176.600 -0.059 0.000 0.910 313 E CA -0.718 55.657 56.400 -0.043 0.000 0.770 313 E CB 2.584 32.261 29.700 -0.039 0.000 1.225 313 E HN 0.428 nan 8.360 nan 0.000 0.417 314 I N 3.077 123.628 120.570 -0.031 0.000 2.389 314 I HA 0.599 4.696 4.170 -0.122 0.000 0.288 314 I C -0.413 175.743 176.117 0.065 0.000 0.999 314 I CA -0.673 60.612 61.300 -0.025 0.000 1.129 314 I CB 1.785 39.740 38.000 -0.074 0.000 1.288 314 I HN 0.541 nan 8.210 nan 0.000 0.444 315 A N 4.465 127.339 122.820 0.090 0.000 2.365 315 A HA 0.799 5.046 4.320 -0.122 0.000 0.318 315 A C -0.665 177.050 177.584 0.218 0.000 1.091 315 A CA -0.499 51.630 52.037 0.153 0.000 0.763 315 A CB 1.859 20.959 19.000 0.166 0.000 1.248 315 A HN 0.571 nan 8.150 nan 0.000 0.442 316 S N 0.502 116.345 115.700 0.239 0.000 2.536 316 S HA 0.878 5.275 4.470 -0.122 0.000 0.298 316 S C -0.063 174.637 174.600 0.167 0.000 1.083 316 S CA 0.206 58.576 58.200 0.284 0.000 0.995 316 S CB 1.546 64.943 63.200 0.328 0.000 1.058 316 S HN 1.906 nan 8.310 nan 0.000 0.488 317 G N 0.401 109.277 108.800 0.126 0.000 2.645 317 G HA2 0.588 4.475 3.960 -0.122 0.000 0.292 317 G HA3 0.588 4.475 3.960 -0.122 0.000 0.292 317 G C 0.465 175.200 174.900 -0.275 0.000 1.415 317 G CA -0.034 44.864 45.100 -0.337 0.000 0.785 317 G HN 1.815 nan 8.290 nan 0.000 0.483 318 G N -1.493 107.093 108.800 -0.356 0.000 2.299 318 G HA2 0.331 4.218 3.960 -0.122 0.000 0.237 318 G HA3 0.331 4.218 3.960 -0.122 0.000 0.237 318 G C 0.543 175.446 174.900 0.005 0.000 1.027 318 G CA 1.310 46.334 45.100 -0.128 0.000 0.619 318 G HN 2.451 nan 8.290 nan 0.000 0.513 319 A N -0.544 122.289 122.820 0.022 0.000 2.612 319 A HA 0.792 5.039 4.320 -0.122 0.000 0.293 319 A C -3.094 174.509 177.584 0.031 0.000 1.075 319 A CA -0.596 51.466 52.037 0.041 0.000 0.680 319 A CB 0.771 19.795 19.000 0.041 0.000 1.279 319 A HN 0.212 nan 8.150 nan 0.000 0.411 320 P HA 0.334 nan 4.420 nan 0.000 0.265 320 P C -0.888 176.402 177.300 -0.018 0.000 1.193 320 P CA 0.103 63.205 63.100 0.004 0.000 0.765 320 P CB 0.325 32.030 31.700 0.008 0.000 0.823 321 L N 3.129 124.323 121.223 -0.048 0.000 2.287 321 L HA 0.411 4.678 4.340 -0.122 0.000 0.287 321 L C 0.119 176.918 176.870 -0.118 0.000 1.022 321 L CA -0.463 54.309 54.840 -0.114 0.000 0.814 321 L CB 1.174 43.136 42.059 -0.162 0.000 1.217 321 L HN 0.261 nan 8.230 nan 0.000 0.420 322 S N 4.203 119.828 115.700 -0.125 0.000 2.544 322 S HA 0.029 4.425 4.470 -0.122 0.000 0.290 322 S C 1.366 175.895 174.600 -0.118 0.000 1.276 322 S CA 0.412 58.556 58.200 -0.093 0.000 1.075 322 S CB 0.185 63.339 63.200 -0.077 0.000 0.849 322 S HN 0.898 nan 8.310 nan 0.000 0.494 323 K N 3.638 124.001 120.400 -0.063 0.000 2.044 323 K HA -0.204 4.043 4.320 -0.122 0.000 0.210 323 K C 1.521 178.082 176.600 -0.064 0.000 1.049 323 K CA 2.244 58.500 56.287 -0.052 0.000 0.927 323 K CB -0.217 32.286 32.500 0.006 0.000 0.713 323 K HN 0.730 nan 8.250 nan 0.000 0.443 324 E N 0.181 120.354 120.200 -0.045 0.000 2.106 324 E HA -0.121 4.156 4.350 -0.122 0.000 0.192 324 E C 1.945 178.513 176.600 -0.052 0.000 0.984 324 E CA 1.118 57.498 56.400 -0.033 0.000 0.806 324 E CB -0.060 29.633 29.700 -0.011 0.000 0.750 324 E HN 0.099 nan 8.360 nan 0.000 0.458 325 V N 0.485 120.347 119.914 -0.088 0.000 2.295 325 V HA -0.212 3.835 4.120 -0.122 0.000 0.246 325 V C 2.258 178.238 176.094 -0.190 0.000 1.049 325 V CA 2.072 64.303 62.300 -0.115 0.000 1.024 325 V CB -1.135 30.599 31.823 -0.147 0.000 0.648 325 V HN 0.444 nan 8.190 nan 0.000 0.447 326 G N -0.687 107.917 108.800 -0.326 0.000 2.418 326 G HA2 -0.243 3.644 3.960 -0.122 0.000 0.217 326 G HA3 -0.243 3.644 3.960 -0.122 0.000 0.217 326 G C 1.476 176.308 174.900 -0.113 0.000 1.158 326 G CA 0.909 45.775 45.100 -0.390 0.000 0.771 326 G HN 0.575 nan 8.290 nan 0.000 0.545 327 E N 0.407 120.566 120.200 -0.069 0.000 2.150 327 E HA 0.021 4.298 4.350 -0.122 0.000 0.193 327 E C 2.895 179.512 176.600 0.029 0.000 0.985 327 E CA 0.630 57.025 56.400 -0.009 0.000 0.814 327 E CB -0.129 29.565 29.700 -0.010 0.000 0.752 327 E HN 0.422 nan 8.360 nan 0.000 0.466 328 A N 0.812 123.648 122.820 0.026 0.000 1.898 328 A HA -0.132 4.115 4.320 -0.122 0.000 0.216 328 A C 2.472 180.125 177.584 0.116 0.000 1.181 328 A CA 1.051 53.121 52.037 0.055 0.000 0.620 328 A CB -0.587 18.438 19.000 0.041 0.000 0.819 328 A HN 0.112 nan 8.150 nan 0.000 0.442 329 V N -0.081 119.936 119.914 0.172 0.000 2.343 329 V HA -0.239 3.808 4.120 -0.122 0.000 0.247 329 V C 3.070 179.385 176.094 0.369 0.000 1.051 329 V CA 1.883 64.385 62.300 0.338 0.000 1.036 329 V CB -1.229 30.905 31.823 0.518 0.000 0.654 329 V HN 0.614 nan 8.190 nan 0.000 0.451 330 A N 0.093 123.057 122.820 0.241 0.000 1.908 330 A HA -0.296 3.951 4.320 -0.122 0.000 0.218 330 A C 2.301 179.994 177.584 0.182 0.000 1.181 330 A CA 2.331 54.488 52.037 0.200 0.000 0.627 330 A CB -0.556 18.512 19.000 0.114 0.000 0.818 330 A HN 0.450 nan 8.150 nan 0.000 0.445 331 R N -0.104 120.474 120.500 0.129 0.000 2.081 331 R HA -0.058 4.209 4.340 -0.122 0.000 0.235 331 R C 2.346 178.695 176.300 0.082 0.000 1.131 331 R CA 1.798 57.951 56.100 0.088 0.000 0.960 331 R CB -0.406 29.927 30.300 0.055 0.000 0.856 331 R HN 0.579 nan 8.270 nan 0.000 0.436 332 R N -1.275 119.277 120.500 0.087 0.000 2.096 332 R HA -0.113 4.154 4.340 -0.122 0.000 0.235 332 R C 1.647 177.877 176.300 -0.116 0.000 1.127 332 R CA 1.506 57.586 56.100 -0.033 0.000 0.968 332 R CB -0.296 29.951 30.300 -0.088 0.000 0.861 332 R HN 0.249 nan 8.270 nan 0.000 0.440 333 F N 0.650 120.637 119.950 0.062 0.000 2.773 333 F HA 0.093 4.548 4.527 -0.121 0.000 0.304 333 F C 0.542 176.368 175.800 0.042 0.000 1.129 333 F CA -0.273 57.761 58.000 0.057 0.000 1.378 333 F CB -0.300 38.742 39.000 0.070 0.000 1.095 333 F HN 0.024 nan 8.300 nan 0.000 0.565 334 N N 1.611 120.404 118.700 0.155 0.000 2.705 334 N HA -0.221 4.445 4.740 -0.122 0.000 0.255 334 N C -1.093 174.482 175.510 0.107 0.000 1.008 334 N CA 0.404 53.514 53.050 0.101 0.000 0.742 334 N CB -1.142 37.383 38.487 0.064 0.000 0.906 334 N HN 0.291 nan 8.380 nan 0.000 0.541 335 L N -0.278 121.020 121.223 0.125 0.000 2.330 335 L HA 0.509 4.776 4.340 -0.122 0.000 0.271 335 L C -0.934 175.977 176.870 0.067 0.000 1.013 335 L CA -2.097 52.797 54.840 0.090 0.000 0.816 335 L CB 1.186 43.303 42.059 0.096 0.000 1.287 335 L HN -0.083 nan 8.230 nan 0.000 0.435 336 P HA -0.025 nan 4.420 nan 0.000 0.218 336 P C 0.281 177.600 177.300 0.030 0.000 1.148 336 P CA 0.628 63.746 63.100 0.031 0.000 0.822 336 P CB 0.272 31.984 31.700 0.020 0.000 0.784 337 G N -2.709 106.112 108.800 0.036 0.000 2.368 337 G HA2 0.339 4.226 3.960 -0.122 0.000 0.293 337 G HA3 0.339 4.226 3.960 -0.122 0.000 0.293 337 G C -1.839 173.087 174.900 0.042 0.000 1.467 337 G CA -0.589 44.529 45.100 0.030 0.000 0.804 337 G HN -0.166 nan 8.290 nan 0.000 0.535 338 V N 1.440 121.377 119.914 0.040 0.000 2.461 338 V HA 0.383 4.430 4.120 -0.122 0.000 0.275 338 V C 0.879 176.999 176.094 0.043 0.000 1.047 338 V CA -0.441 61.901 62.300 0.070 0.000 0.955 338 V CB 0.956 32.828 31.823 0.081 0.000 0.988 338 V HN 0.640 nan 8.190 nan 0.000 0.471 339 R N 3.523 124.057 120.500 0.058 0.000 2.582 339 R HA 0.491 4.758 4.340 -0.122 0.000 0.271 339 R C -0.332 176.005 176.300 0.061 0.000 1.078 339 R CA -0.339 55.788 56.100 0.046 0.000 1.127 339 R CB 0.841 31.172 30.300 0.052 0.000 1.038 339 R HN 0.707 nan 8.270 nan 0.000 0.500 340 Q N -0.368 119.454 119.800 0.037 0.000 2.421 340 Q HA 0.532 4.799 4.340 -0.122 0.000 0.280 340 Q C -1.366 174.648 176.000 0.024 0.000 1.085 340 Q CA -0.659 55.162 55.803 0.031 0.000 0.807 340 Q CB 2.548 31.280 28.738 -0.009 0.000 1.405 340 Q HN 0.787 nan 8.270 nan 0.000 0.419 341 G N 0.968 109.768 108.800 -0.002 0.000 2.571 341 G HA2 0.537 4.424 3.960 -0.122 0.000 0.304 341 G HA3 0.537 4.424 3.960 -0.122 0.000 0.304 341 G C -2.358 172.510 174.900 -0.053 0.000 1.314 341 G CA -0.357 44.724 45.100 -0.032 0.000 0.975 341 G HN 0.496 nan 8.290 nan 0.000 0.485 342 Y N 0.792 120.985 120.300 -0.179 0.000 2.373 342 Y HA 0.715 5.192 4.550 -0.121 0.000 0.336 342 Y C -0.004 175.782 175.900 -0.189 0.000 0.979 342 Y CA -0.462 57.531 58.100 -0.179 0.000 1.080 342 Y CB 1.897 40.277 38.460 -0.133 0.000 1.190 342 Y HN 0.950 nan 8.280 nan 0.000 0.446 343 G N 4.210 112.579 108.800 -0.718 0.000 2.645 343 G HA2 0.611 4.498 3.960 -0.122 0.000 0.292 343 G HA3 0.611 4.498 3.960 -0.122 0.000 0.292 343 G C -2.590 171.993 174.900 -0.528 0.000 1.415 343 G CA -1.063 43.613 45.100 -0.707 0.000 0.785 343 G HN 0.601 nan 8.290 nan 0.000 0.483 344 L N -0.683 120.326 121.223 -0.358 0.000 2.333 344 L HA 0.533 4.800 4.340 -0.122 0.000 0.263 344 L C 1.735 178.539 176.870 -0.110 0.000 1.014 344 L CA -0.494 54.239 54.840 -0.178 0.000 0.820 344 L CB 1.862 43.843 42.059 -0.130 0.000 1.352 344 L HN 0.623 nan 8.230 nan 0.000 0.421 345 T N -0.855 113.664 114.554 -0.058 0.000 2.737 345 T HA -0.176 4.101 4.350 -0.122 0.000 0.269 345 T C 1.194 175.872 174.700 -0.036 0.000 1.040 345 T CA 1.875 63.948 62.100 -0.046 0.000 1.142 345 T CB -0.073 68.776 68.868 -0.032 0.000 0.861 345 T HN 0.565 nan 8.240 nan 0.000 0.456 346 E N 0.813 120.991 120.200 -0.036 0.000 2.418 346 E HA -0.021 4.256 4.350 -0.122 0.000 0.197 346 E C 1.990 178.540 176.600 -0.082 0.000 1.026 346 E CA 0.926 57.285 56.400 -0.069 0.000 0.862 346 E CB -0.122 29.539 29.700 -0.064 0.000 0.799 346 E HN 0.634 nan 8.360 nan 0.000 0.518 347 T N -3.814 110.676 114.554 -0.106 0.000 3.176 347 T HA 0.215 4.492 4.350 -0.122 0.000 0.263 347 T C 0.894 175.477 174.700 -0.195 0.000 1.021 347 T CA 0.307 62.332 62.100 -0.125 0.000 0.905 347 T CB 0.089 68.835 68.868 -0.204 0.000 1.057 347 T HN 0.003 nan 8.240 nan 0.000 0.558 348 T N 0.353 114.780 114.554 -0.212 0.000 13.132 348 T HA -0.271 4.005 4.350 -0.122 0.000 0.419 348 T C 0.519 175.001 174.700 -0.364 0.000 1.442 348 T CA 1.739 63.596 62.100 -0.406 0.000 2.366 348 T CB -1.746 66.774 68.868 -0.580 0.000 2.813 348 T HN 0.774 nan 8.240 nan 0.000 0.650 349 S N -0.328 115.187 115.700 -0.308 0.000 2.998 349 S HA 0.742 5.139 4.470 -0.122 0.000 0.321 349 S C -1.040 173.426 174.600 -0.223 0.000 1.171 349 S CA 0.085 58.191 58.200 -0.158 0.000 0.882 349 S CB 1.295 64.430 63.200 -0.108 0.000 1.301 349 S HN 1.206 nan 8.310 nan 0.000 0.629 350 A N 1.690 124.404 122.820 -0.178 0.000 2.488 350 A HA 0.378 4.625 4.320 -0.122 0.000 0.249 350 A C 1.045 178.404 177.584 -0.374 0.000 1.083 350 A CA -0.061 51.823 52.037 -0.256 0.000 0.768 350 A CB -0.474 18.434 19.000 -0.153 0.000 1.017 350 A HN 0.880 nan 8.150 nan 0.000 0.496 351 I N 0.167 120.454 120.570 -0.472 0.000 4.082 351 I HA 0.433 4.530 4.170 -0.122 0.000 0.337 351 I C -0.133 175.743 176.117 -0.403 0.000 1.352 351 I CA 0.441 61.351 61.300 -0.650 0.000 1.097 351 I CB -0.651 36.709 38.000 -1.067 0.000 1.048 351 I HN 0.397 nan 8.210 nan 0.000 0.393 352 I N 2.522 122.971 120.570 -0.202 0.000 2.478 352 I HA 0.494 4.591 4.170 -0.122 0.000 0.287 352 I C -0.935 175.168 176.117 -0.024 0.000 1.042 352 I CA -0.380 60.861 61.300 -0.097 0.000 1.067 352 I CB 2.484 40.464 38.000 -0.033 0.000 1.233 352 I HN -0.077 nan 8.210 nan 0.000 0.431 353 I N 4.276 124.864 120.570 0.031 0.000 2.686 353 I HA 0.248 4.345 4.170 -0.122 0.000 0.295 353 I C 0.077 176.245 176.117 0.084 0.000 1.114 353 I CA -0.783 60.560 61.300 0.071 0.000 1.038 353 I CB 2.720 40.790 38.000 0.117 0.000 1.238 353 I HN 0.515 nan 8.210 nan 0.000 0.420 354 T N 2.982 117.555 114.554 0.033 0.000 2.793 354 T HA 0.232 4.509 4.350 -0.122 0.000 0.289 354 T C -2.494 172.164 174.700 -0.071 0.000 0.956 354 T CA -1.259 60.845 62.100 0.007 0.000 1.177 354 T CB -0.081 68.788 68.868 0.002 0.000 0.897 354 T HN 0.189 nan 8.240 nan 0.000 0.533 355 P HA 0.272 nan 4.420 nan 0.000 0.276 355 P C -0.026 177.155 177.300 -0.199 0.000 1.230 355 P CA -0.427 62.441 63.100 -0.386 0.000 0.776 355 P CB 0.514 31.940 31.700 -0.458 0.000 0.888 356 E N 2.476 122.558 120.200 -0.196 0.000 2.480 356 E HA 0.256 4.533 4.350 -0.122 0.000 0.258 356 E C 1.378 177.930 176.600 -0.080 0.000 0.984 356 E CA 1.555 57.895 56.400 -0.101 0.000 0.930 356 E CB -0.810 28.841 29.700 -0.081 0.000 0.936 356 E HN 0.762 nan 8.360 nan 0.000 0.466 357 G N 4.178 112.955 108.800 -0.039 0.000 2.159 357 G HA2 -0.261 3.626 3.960 -0.122 0.000 0.256 357 G HA3 -0.261 3.626 3.960 -0.122 0.000 0.256 357 G C 0.087 174.990 174.900 0.005 0.000 0.977 357 G CA 0.229 45.319 45.100 -0.017 0.000 0.652 357 G HN 0.638 nan 8.290 nan 0.000 0.531 358 D N 0.871 121.282 120.400 0.018 0.000 2.735 358 D HA 0.358 4.925 4.640 -0.122 0.000 0.291 358 D C -0.554 175.854 176.300 0.180 0.000 1.205 358 D CA -0.488 53.565 54.000 0.090 0.000 0.777 358 D CB 0.151 40.982 40.800 0.051 0.000 1.234 358 D HN 0.147 nan 8.370 nan 0.000 0.520 359 D N 0.896 121.342 120.400 0.077 0.000 2.313 359 D HA 0.424 4.991 4.640 -0.122 0.000 0.247 359 D C -0.004 176.200 176.300 -0.159 0.000 1.094 359 D CA 0.007 54.005 54.000 -0.003 0.000 0.925 359 D CB 1.456 42.245 40.800 -0.018 0.000 1.188 359 D HN 0.055 nan 8.370 nan 0.000 0.430 360 K N 1.058 121.286 120.400 -0.286 0.000 2.588 360 K HA 0.368 4.615 4.320 -0.122 0.000 0.250 360 K C -2.964 173.533 176.600 -0.171 0.000 0.972 360 K CA -1.525 54.545 56.287 -0.361 0.000 0.821 360 K CB 1.499 33.469 32.500 -0.883 0.000 1.249 360 K HN -0.018 nan 8.250 nan 0.000 0.442 361 P HA 0.090 nan 4.420 nan 0.000 0.261 361 P C 0.526 177.880 177.300 0.090 0.000 1.183 361 P CA 1.353 64.457 63.100 0.006 0.000 0.761 361 P CB 0.709 32.425 31.700 0.028 0.000 0.785 362 G N 2.150 110.974 108.800 0.039 0.000 2.225 362 G HA2 -0.220 3.667 3.960 -0.122 0.000 0.254 362 G HA3 -0.220 3.667 3.960 -0.122 0.000 0.254 362 G C 0.484 175.288 174.900 -0.159 0.000 0.988 362 G CA 0.028 45.194 45.100 0.110 0.000 0.625 362 G HN 0.875 nan 8.290 nan 0.000 0.527 363 A N 0.360 122.856 122.820 -0.541 0.000 2.407 363 A HA 0.722 4.968 4.320 -0.122 0.000 0.248 363 A C 1.521 178.785 177.584 -0.534 0.000 1.082 363 A CA 1.173 52.524 52.037 -1.143 0.000 0.785 363 A CB 0.562 19.038 19.000 -0.873 0.000 1.020 363 A HN 0.868 nan 8.150 nan 0.000 0.489 364 S N 0.519 115.919 115.700 -0.499 0.000 2.436 364 S HA 0.373 4.770 4.470 -0.122 0.000 0.228 364 S C 1.093 175.630 174.600 -0.105 0.000 1.014 364 S CA 0.966 59.032 58.200 -0.223 0.000 0.950 364 S CB -0.275 62.800 63.200 -0.208 0.000 0.784 364 S HN 1.907 nan 8.310 nan 0.000 0.504 365 G N 0.487 109.246 108.800 -0.069 0.000 2.278 365 G HA2 0.126 4.012 3.960 -0.122 0.000 0.265 365 G HA3 0.126 4.012 3.960 -0.122 0.000 0.265 365 G C -1.760 173.198 174.900 0.096 0.000 1.329 365 G CA -0.977 44.149 45.100 0.044 0.000 1.017 365 G HN 0.154 nan 8.290 nan 0.000 0.472 366 K N -0.799 119.662 120.400 0.102 0.000 2.350 366 K HA 0.666 4.913 4.320 -0.122 0.000 0.241 366 K C -0.206 176.423 176.600 0.048 0.000 0.994 366 K CA -0.894 55.464 56.287 0.118 0.000 0.839 366 K CB 2.788 35.347 32.500 0.099 0.000 1.244 366 K HN 0.412 nan 8.250 nan 0.000 0.443 367 V N 2.802 122.686 119.914 -0.050 0.000 2.540 367 V HA -0.036 4.010 4.120 -0.122 0.000 0.297 367 V C 0.607 176.528 176.094 -0.288 0.000 1.024 367 V CA -0.323 61.867 62.300 -0.182 0.000 1.105 367 V CB 0.316 32.059 31.823 -0.133 0.000 0.938 367 V HN 0.557 nan 8.190 nan 0.000 0.482 368 V N 4.326 123.993 119.914 -0.413 0.000 3.096 368 V HA 0.316 4.363 4.120 -0.122 0.000 0.306 368 V C -2.164 173.642 176.094 -0.480 0.000 1.088 368 V CA -1.983 59.880 62.300 -0.730 0.000 1.129 368 V CB -0.178 31.101 31.823 -0.907 0.000 1.014 368 V HN 0.718 nan 8.190 nan 0.000 0.486 369 P HA 0.190 nan 4.420 nan 0.000 0.264 369 P C 0.591 177.975 177.300 0.140 0.000 1.183 369 P CA 0.582 63.616 63.100 -0.111 0.000 0.763 369 P CB 0.070 31.776 31.700 0.009 0.000 0.807 370 L N -1.882 119.377 121.223 0.060 0.000 5.044 370 L HA -0.259 4.008 4.340 -0.122 0.000 0.412 370 L C 0.320 177.147 176.870 -0.072 0.000 0.971 370 L CA 0.528 55.377 54.840 0.015 0.000 1.411 370 L CB -1.874 40.203 42.059 0.029 0.000 1.884 370 L HN 0.320 nan 8.230 nan 0.000 0.631 371 F N 0.600 120.488 119.950 -0.104 0.000 2.450 371 F HA 0.626 5.079 4.527 -0.124 0.000 0.328 371 F C 0.771 176.502 175.800 -0.115 0.000 1.068 371 F CA -0.151 57.773 58.000 -0.128 0.000 1.007 371 F CB 1.337 40.248 39.000 -0.149 0.000 1.251 371 F HN -0.220 nan 8.300 nan 0.000 0.492 372 K N 1.077 121.485 120.400 0.013 0.000 2.426 372 K HA 0.865 5.112 4.320 -0.122 0.000 0.251 372 K C -1.550 175.203 176.600 0.254 0.000 0.941 372 K CA -1.081 55.259 56.287 0.088 0.000 0.808 372 K CB 2.389 34.907 32.500 0.030 0.000 1.265 372 K HN 0.618 nan 8.250 nan 0.000 0.432 373 A N 1.914 124.895 122.820 0.268 0.000 2.539 373 A HA 0.712 4.958 4.320 -0.122 0.000 0.296 373 A C -1.520 176.195 177.584 0.218 0.000 1.073 373 A CA -0.821 51.367 52.037 0.252 0.000 0.700 373 A CB 1.436 20.339 19.000 -0.161 0.000 1.296 373 A HN 0.789 nan 8.150 nan 0.000 0.405 374 K N -0.271 120.193 120.400 0.106 0.000 2.495 374 K HA 0.820 5.067 4.320 -0.122 0.000 0.268 374 K C -1.718 174.945 176.600 0.105 0.000 1.008 374 K CA -0.858 55.430 56.287 0.002 0.000 0.882 374 K CB 2.045 34.333 32.500 -0.353 0.000 1.443 374 K HN 0.371 nan 8.250 nan 0.000 0.447 375 V N 2.373 122.383 119.914 0.161 0.000 2.448 375 V HA 0.435 4.482 4.120 -0.122 0.000 0.295 375 V C -0.192 175.927 176.094 0.041 0.000 1.025 375 V CA -0.766 61.628 62.300 0.158 0.000 0.859 375 V CB 1.111 33.091 31.823 0.262 0.000 0.988 375 V HN 0.781 nan 8.190 nan 0.000 0.431 376 I N 0.159 120.723 120.570 -0.009 0.000 2.562 376 I HA 0.597 4.693 4.170 -0.122 0.000 0.301 376 I C 0.026 176.144 176.117 0.002 0.000 1.003 376 I CA -0.574 60.705 61.300 -0.036 0.000 1.127 376 I CB 1.725 39.672 38.000 -0.089 0.000 1.304 376 I HN 0.554 nan 8.210 nan 0.000 0.446 377 D N 4.823 125.222 120.400 -0.002 0.000 2.493 377 D HA 0.035 4.601 4.640 -0.122 0.000 0.240 377 D C 1.069 177.381 176.300 0.020 0.000 1.142 377 D CA 0.173 54.177 54.000 0.006 0.000 0.872 377 D CB 1.216 42.015 40.800 -0.002 0.000 1.173 377 D HN 0.689 nan 8.370 nan 0.000 0.467 378 L N 3.049 124.287 121.223 0.025 0.000 2.191 378 L HA -0.163 4.104 4.340 -0.122 0.000 0.212 378 L C 1.678 178.569 176.870 0.035 0.000 1.103 378 L CA 0.851 55.714 54.840 0.039 0.000 0.769 378 L CB -0.229 41.852 42.059 0.037 0.000 0.908 378 L HN 0.440 nan 8.230 nan 0.000 0.438 379 D N -1.133 119.280 120.400 0.021 0.000 2.414 379 D HA -0.071 4.495 4.640 -0.122 0.000 0.237 379 D C 2.228 178.539 176.300 0.018 0.000 0.975 379 D CA 1.831 55.841 54.000 0.017 0.000 0.917 379 D CB -0.049 40.755 40.800 0.006 0.000 1.061 379 D HN 0.291 nan 8.370 nan 0.000 0.480 380 T N -0.985 113.577 114.554 0.012 0.000 3.043 380 T HA -0.022 4.255 4.350 -0.122 0.000 0.263 380 T C 0.971 175.681 174.700 0.016 0.000 1.094 380 T CA 0.445 62.551 62.100 0.010 0.000 1.127 380 T CB 0.181 69.050 68.868 0.002 0.000 0.905 380 T HN -0.110 nan 8.240 nan 0.000 0.490 381 K N -0.178 120.236 120.400 0.022 0.000 3.407 381 K HA -0.120 4.127 4.320 -0.122 0.000 0.312 381 K C -0.231 176.360 176.600 -0.014 0.000 1.302 381 K CA 0.780 57.084 56.287 0.029 0.000 0.931 381 K CB -2.530 30.012 32.500 0.070 0.000 1.257 381 K HN 0.514 nan 8.250 nan 0.000 0.454 382 K N 1.335 121.724 120.400 -0.019 0.000 2.144 382 K HA 0.341 4.588 4.320 -0.122 0.000 0.270 382 K C 0.915 177.486 176.600 -0.049 0.000 1.005 382 K CA 0.089 56.355 56.287 -0.036 0.000 0.932 382 K CB 1.544 34.032 32.500 -0.019 0.000 1.021 382 K HN 0.397 nan 8.250 nan 0.000 0.462 383 S N 1.056 116.716 115.700 -0.068 0.000 2.579 383 S HA 0.366 4.763 4.470 -0.122 0.000 0.275 383 S C 0.108 174.706 174.600 -0.003 0.000 1.345 383 S CA -0.642 57.523 58.200 -0.058 0.000 1.031 383 S CB -0.085 63.066 63.200 -0.080 0.000 0.892 383 S HN 0.460 nan 8.310 nan 0.000 0.529 384 L N 1.825 123.071 121.223 0.038 0.000 2.333 384 L HA 0.664 4.930 4.340 -0.122 0.000 0.269 384 L C 1.156 178.081 176.870 0.090 0.000 1.010 384 L CA -0.946 53.916 54.840 0.037 0.000 0.818 384 L CB 1.745 43.809 42.059 0.008 0.000 1.306 384 L HN 0.957 nan 8.230 nan 0.000 0.430 385 G N 0.880 109.688 108.800 0.013 0.000 2.553 385 G HA2 0.399 4.286 3.960 -0.122 0.000 0.278 385 G HA3 0.399 4.286 3.960 -0.122 0.000 0.278 385 G C -2.545 172.150 174.900 -0.342 0.000 1.349 385 G CA -0.894 44.203 45.100 -0.004 0.000 1.037 385 G HN 0.363 nan 8.290 nan 0.000 0.508 386 P HA 0.060 nan 4.420 nan 0.000 0.272 386 P C -0.426 176.613 177.300 -0.434 0.000 1.230 386 P CA -0.141 62.493 63.100 -0.776 0.000 0.788 386 P CB 0.476 31.989 31.700 -0.310 0.000 0.949 387 N N -0.513 117.967 118.700 -0.365 0.000 2.735 387 N HA -0.158 4.509 4.740 -0.122 0.000 0.248 387 N C -0.579 174.725 175.510 -0.344 0.000 1.083 387 N CA 0.950 53.795 53.050 -0.341 0.000 0.703 387 N CB -0.951 37.367 38.487 -0.282 0.000 1.005 387 N HN 0.533 nan 8.380 nan 0.000 0.550 388 R N 0.652 120.986 120.500 -0.277 0.000 2.502 388 R HA 0.337 4.604 4.340 -0.122 0.000 0.300 388 R C 0.303 176.546 176.300 -0.094 0.000 0.984 388 R CA -0.541 55.446 56.100 -0.187 0.000 0.882 388 R CB 1.650 31.864 30.300 -0.145 0.000 1.180 388 R HN 0.106 nan 8.270 nan 0.000 0.444 389 R N 0.566 121.018 120.500 -0.081 0.000 2.490 389 R HA 0.584 4.851 4.340 -0.122 0.000 0.280 389 R C 0.570 176.888 176.300 0.029 0.000 1.077 389 R CA 0.104 56.214 56.100 0.016 0.000 1.065 389 R CB 1.142 31.441 30.300 -0.001 0.000 1.003 389 R HN 0.838 nan 8.270 nan 0.000 0.470 390 G N 0.814 109.657 108.800 0.070 0.000 2.428 390 G HA2 0.052 3.939 3.960 -0.122 0.000 0.305 390 G HA3 0.052 3.939 3.960 -0.122 0.000 0.305 390 G C -1.658 173.293 174.900 0.084 0.000 1.260 390 G CA -0.717 44.420 45.100 0.061 0.000 0.853 390 G HN 0.515 nan 8.290 nan 0.000 0.480 391 E N -0.011 120.232 120.200 0.071 0.000 2.229 391 E HA 0.483 4.760 4.350 -0.122 0.000 0.283 391 E C -0.224 176.422 176.600 0.077 0.000 1.030 391 E CA -0.508 55.940 56.400 0.081 0.000 0.836 391 E CB 1.350 31.100 29.700 0.084 0.000 1.068 391 E HN 0.249 nan 8.360 nan 0.000 0.401 392 V N 4.912 124.898 119.914 0.120 0.000 2.572 392 V HA 0.052 4.099 4.120 -0.122 0.000 0.291 392 V C 0.002 176.155 176.094 0.098 0.000 1.039 392 V CA -0.380 62.009 62.300 0.148 0.000 1.055 392 V CB 0.519 32.451 31.823 0.183 0.000 0.969 392 V HN 0.798 nan 8.190 nan 0.000 0.482 393 C N 5.016 124.354 119.300 0.063 0.000 2.507 393 C HA 0.862 5.249 4.460 -0.122 0.000 0.319 393 C C 0.041 175.231 174.990 0.334 0.000 1.208 393 C CA -0.686 58.382 59.018 0.084 0.000 1.619 393 C CB 1.300 28.935 27.740 -0.175 0.000 2.230 393 C HN 0.855 nan 8.230 nan 0.000 0.492 394 V N 0.360 120.532 119.914 0.429 0.000 3.078 394 V HA 0.837 4.884 4.120 -0.122 0.000 0.311 394 V C -1.036 175.186 176.094 0.213 0.000 1.138 394 V CA -0.659 61.893 62.300 0.421 0.000 1.007 394 V CB 1.975 33.974 31.823 0.294 0.000 1.045 394 V HN 0.975 nan 8.190 nan 0.000 0.432 395 K N 0.842 121.184 120.400 -0.097 0.000 2.543 395 K HA 0.782 5.029 4.320 -0.122 0.000 0.255 395 K C -0.556 175.495 176.600 -0.914 0.000 0.934 395 K CA 0.278 56.228 56.287 -0.562 0.000 0.810 395 K CB 2.039 33.812 32.500 -1.213 0.000 1.315 395 K HN 1.922 nan 8.250 nan 0.000 0.433 396 G N 2.446 110.596 108.800 -1.083 0.000 2.337 396 G HA2 0.143 4.030 3.960 -0.122 0.000 0.298 396 G HA3 0.143 4.030 3.960 -0.122 0.000 0.298 396 G C -2.839 171.515 174.900 -0.910 0.000 1.335 396 G CA -0.831 43.348 45.100 -1.534 0.000 0.875 396 G HN 0.325 nan 8.290 nan 0.000 0.579 397 P HA 0.111 nan 4.420 nan 0.000 0.249 397 P C 1.154 178.408 177.300 -0.076 0.000 1.241 397 P CA 0.534 63.494 63.100 -0.233 0.000 0.781 397 P CB 0.100 31.691 31.700 -0.181 0.000 1.088 398 M N -1.330 118.347 119.600 0.128 0.000 2.428 398 M HA 0.110 4.517 4.480 -0.122 0.000 0.239 398 M C 0.094 176.435 176.300 0.068 0.000 1.121 398 M CA -0.438 54.927 55.300 0.108 0.000 1.019 398 M CB -0.001 32.675 32.600 0.127 0.000 1.485 398 M HN -0.113 nan 8.290 nan 0.000 0.484 399 L N 2.213 123.471 121.223 0.058 0.000 2.499 399 L HA 0.080 4.347 4.340 -0.122 0.000 0.273 399 L C 0.601 177.428 176.870 -0.071 0.000 1.195 399 L CA 0.564 55.396 54.840 -0.012 0.000 0.882 399 L CB 0.286 42.309 42.059 -0.061 0.000 1.133 399 L HN 0.319 nan 8.230 nan 0.000 0.483 400 M N 2.055 121.600 119.600 -0.092 0.000 2.243 400 M HA 0.037 4.444 4.480 -0.122 0.000 0.309 400 M C 1.160 177.395 176.300 -0.108 0.000 1.050 400 M CA 0.410 55.643 55.300 -0.112 0.000 1.139 400 M CB 0.174 32.679 32.600 -0.157 0.000 1.457 400 M HN 0.539 nan 8.290 nan 0.000 0.440 401 K N 1.085 121.433 120.400 -0.086 0.000 2.147 401 K HA 0.137 4.384 4.320 -0.122 0.000 0.205 401 K C 0.485 177.034 176.600 -0.084 0.000 1.049 401 K CA 1.303 57.550 56.287 -0.068 0.000 0.936 401 K CB -0.029 32.450 32.500 -0.036 0.000 0.722 401 K HN 1.017 nan 8.250 nan 0.000 0.446 402 G N -1.452 107.270 108.800 -0.130 0.000 2.353 402 G HA2 0.039 3.926 3.960 -0.122 0.000 0.308 402 G HA3 0.039 3.926 3.960 -0.122 0.000 0.308 402 G C -1.725 173.080 174.900 -0.158 0.000 1.418 402 G CA -0.969 44.027 45.100 -0.173 0.000 0.966 402 G HN 0.045 nan 8.290 nan 0.000 0.638 403 Y N -0.457 119.859 120.300 0.027 0.000 2.379 403 Y HA 0.384 4.861 4.550 -0.121 0.000 0.337 403 Y C 1.457 177.374 175.900 0.029 0.000 1.238 403 Y CA -0.318 57.801 58.100 0.033 0.000 1.405 403 Y CB 0.849 39.332 38.460 0.038 0.000 1.310 403 Y HN 0.335 nan 8.280 nan 0.000 0.569 404 V N 3.299 123.338 119.914 0.208 0.000 2.485 404 V HA -0.059 3.988 4.120 -0.122 0.000 0.287 404 V C 0.654 176.810 176.094 0.103 0.000 1.022 404 V CA -0.039 62.331 62.300 0.117 0.000 1.067 404 V CB -0.291 31.584 31.823 0.086 0.000 0.967 404 V HN 0.939 nan 8.190 nan 0.000 0.479 405 N N 3.797 122.543 118.700 0.078 0.000 2.727 405 N HA -0.234 4.433 4.740 -0.122 0.000 0.249 405 N C -0.132 175.419 175.510 0.067 0.000 1.048 405 N CA 1.052 54.136 53.050 0.058 0.000 0.714 405 N CB -0.924 37.584 38.487 0.035 0.000 0.959 405 N HN 0.806 nan 8.380 nan 0.000 0.544 406 N N -0.724 118.037 118.700 0.102 0.000 2.700 406 N HA 0.258 4.924 4.740 -0.122 0.000 0.242 406 N C -2.201 173.391 175.510 0.136 0.000 1.541 406 N CA -1.086 52.023 53.050 0.099 0.000 0.764 406 N CB 0.985 39.513 38.487 0.067 0.000 1.319 406 N HN 0.074 nan 8.380 nan 0.000 0.518 407 P HA -0.079 nan 4.420 nan 0.000 0.218 407 P C 1.050 178.403 177.300 0.089 0.000 1.149 407 P CA 0.996 64.148 63.100 0.088 0.000 0.817 407 P CB 0.591 32.325 31.700 0.056 0.000 0.785 408 E N 0.104 120.348 120.200 0.073 0.000 2.077 408 E HA -0.106 4.171 4.350 -0.122 0.000 0.193 408 E C 2.378 179.028 176.600 0.083 0.000 0.989 408 E CA 1.259 57.695 56.400 0.060 0.000 0.800 408 E CB -1.332 28.391 29.700 0.038 0.000 0.746 408 E HN 0.396 nan 8.360 nan 0.000 0.452 409 A N 0.545 123.428 122.820 0.106 0.000 1.930 409 A HA -0.168 4.079 4.320 -0.122 0.000 0.217 409 A C 2.482 180.271 177.584 0.341 0.000 1.175 409 A CA 1.997 54.120 52.037 0.143 0.000 0.627 409 A CB -1.000 17.962 19.000 -0.063 0.000 0.815 409 A HN 0.433 nan 8.150 nan 0.000 0.443 410 T N -0.331 114.440 114.554 0.363 0.000 2.684 410 T HA -0.154 4.123 4.350 -0.122 0.000 0.267 410 T C 2.098 176.862 174.700 0.107 0.000 1.036 410 T CA 1.860 64.077 62.100 0.196 0.000 1.148 410 T CB -0.233 68.692 68.868 0.096 0.000 0.863 410 T HN 0.511 nan 8.240 nan 0.000 0.436 411 K N 1.164 121.617 120.400 0.089 0.000 2.097 411 K HA -0.086 4.161 4.320 -0.122 0.000 0.206 411 K C 2.676 179.298 176.600 0.037 0.000 1.049 411 K CA 1.888 58.206 56.287 0.051 0.000 0.933 411 K CB -0.868 31.657 32.500 0.042 0.000 0.717 411 K HN 0.716 nan 8.250 nan 0.000 0.442 412 E N 0.309 120.543 120.200 0.055 0.000 2.150 412 E HA 0.002 4.279 4.350 -0.122 0.000 0.193 412 E C 1.910 178.523 176.600 0.022 0.000 0.985 412 E CA 1.493 57.909 56.400 0.026 0.000 0.814 412 E CB -0.548 29.179 29.700 0.045 0.000 0.752 412 E HN 0.420 nan 8.360 nan 0.000 0.466 413 L N -0.863 120.417 121.223 0.095 0.000 2.127 413 L HA 0.302 4.569 4.340 -0.122 0.000 0.203 413 L C 0.803 177.749 176.870 0.127 0.000 1.080 413 L CA 0.908 55.823 54.840 0.125 0.000 0.768 413 L CB 0.403 42.566 42.059 0.174 0.000 0.924 413 L HN 0.305 nan 8.230 nan 0.000 0.444 414 I N 0.942 121.566 120.570 0.091 0.000 2.355 414 I HA 0.204 4.301 4.170 -0.122 0.000 0.288 414 I C -0.601 175.575 176.117 0.099 0.000 0.999 414 I CA -1.016 60.354 61.300 0.117 0.000 1.163 414 I CB 1.027 39.054 38.000 0.046 0.000 1.316 414 I HN 0.194 nan 8.210 nan 0.000 0.454 415 D N 4.235 124.739 120.400 0.172 0.000 2.414 415 D HA 0.042 4.609 4.640 -0.122 0.000 0.259 415 D C 0.668 177.041 176.300 0.121 0.000 1.269 415 D CA -0.273 53.800 54.000 0.122 0.000 1.028 415 D CB 0.709 41.622 40.800 0.190 0.000 1.093 415 D HN 0.398 nan 8.370 nan 0.000 0.545 416 E N -1.160 119.102 120.200 0.103 0.000 2.409 416 E HA -0.061 4.216 4.350 -0.122 0.000 0.198 416 E C 0.769 177.428 176.600 0.097 0.000 1.024 416 E CA 0.806 57.253 56.400 0.079 0.000 0.861 416 E CB -0.073 29.664 29.700 0.062 0.000 0.788 416 E HN 0.531 nan 8.360 nan 0.000 0.521 417 E N -0.863 119.437 120.200 0.167 0.000 2.465 417 E HA 0.188 4.465 4.350 -0.122 0.000 0.195 417 E C 0.680 177.353 176.600 0.122 0.000 1.028 417 E CA 0.217 56.734 56.400 0.195 0.000 0.899 417 E CB 0.796 30.696 29.700 0.333 0.000 1.032 417 E HN 0.270 nan 8.360 nan 0.000 0.468 418 G N 1.081 109.924 108.800 0.071 0.000 2.143 418 G HA2 -0.260 3.627 3.960 -0.122 0.000 0.249 418 G HA3 -0.260 3.627 3.960 -0.122 0.000 0.249 418 G C -0.418 174.406 174.900 -0.127 0.000 0.981 418 G CA -0.169 44.890 45.100 -0.069 0.000 0.665 418 G HN 0.214 nan 8.290 nan 0.000 0.528 419 W N -0.047 121.291 121.300 0.064 0.000 2.316 419 W HA 0.674 5.262 4.660 -0.120 0.000 0.311 419 W C 0.693 177.305 176.519 0.155 0.000 1.217 419 W CA -0.888 56.498 57.345 0.068 0.000 1.199 419 W CB 0.872 30.351 29.460 0.031 0.000 1.202 419 W HN 0.204 nan 8.180 nan 0.000 0.528 420 L N 5.148 126.565 121.223 0.324 0.000 2.281 420 L HA 0.265 4.532 4.340 -0.122 0.000 0.285 420 L C 0.118 177.167 176.870 0.298 0.000 1.074 420 L CA -0.289 54.720 54.840 0.281 0.000 0.817 420 L CB 0.128 42.283 42.059 0.159 0.000 1.168 420 L HN 0.378 nan 8.230 nan 0.000 0.434 421 H N 4.122 123.292 119.070 0.168 0.000 2.782 421 H HA 0.069 4.552 4.556 -0.122 0.000 0.285 421 H C 0.885 176.294 175.328 0.136 0.000 1.093 421 H CA 0.252 56.390 56.048 0.149 0.000 1.410 421 H CB 1.170 31.005 29.762 0.121 0.000 1.439 421 H HN 0.778 nan 8.280 nan 0.000 0.469 422 T N -0.025 114.651 114.554 0.204 0.000 2.995 422 T HA -0.020 4.257 4.350 -0.122 0.000 0.269 422 T C 1.791 176.599 174.700 0.181 0.000 1.091 422 T CA 0.631 62.843 62.100 0.186 0.000 1.128 422 T CB 0.090 69.095 68.868 0.230 0.000 0.891 422 T HN 0.835 nan 8.240 nan 0.000 0.492 423 G N 1.267 110.176 108.800 0.181 0.000 2.162 423 G HA2 -0.193 3.694 3.960 -0.122 0.000 0.260 423 G HA3 -0.193 3.694 3.960 -0.122 0.000 0.260 423 G C -0.409 174.576 174.900 0.141 0.000 0.976 423 G CA 0.200 45.391 45.100 0.152 0.000 0.655 423 G HN 0.629 nan 8.290 nan 0.000 0.533 424 D N 0.316 120.811 120.400 0.160 0.000 2.185 424 D HA 0.530 5.097 4.640 -0.122 0.000 0.247 424 D C 0.643 177.009 176.300 0.110 0.000 1.027 424 D CA -0.521 53.563 54.000 0.140 0.000 0.861 424 D CB 1.385 42.294 40.800 0.181 0.000 1.202 424 D HN 0.020 nan 8.370 nan 0.000 0.453 425 I N 1.354 121.977 120.570 0.089 0.000 2.428 425 I HA 0.509 4.606 4.170 -0.122 0.000 0.289 425 I C 1.084 177.255 176.117 0.090 0.000 1.019 425 I CA 0.009 61.363 61.300 0.090 0.000 1.351 425 I CB 0.699 38.749 38.000 0.083 0.000 1.412 425 I HN 0.433 nan 8.210 nan 0.000 0.513 426 G N 5.713 114.591 108.800 0.129 0.000 2.619 426 G HA2 0.650 4.537 3.960 -0.122 0.000 0.305 426 G HA3 0.650 4.537 3.960 -0.122 0.000 0.305 426 G C -1.915 173.131 174.900 0.245 0.000 1.330 426 G CA -0.465 44.729 45.100 0.155 0.000 0.789 426 G HN 0.557 nan 8.290 nan 0.000 0.487 427 Y N -1.725 118.628 120.300 0.087 0.000 2.670 427 Y HA 0.794 5.271 4.550 -0.121 0.000 0.334 427 Y C -1.476 174.366 175.900 -0.097 0.000 1.185 427 Y CA -2.178 55.894 58.100 -0.047 0.000 1.053 427 Y CB 1.113 39.479 38.460 -0.156 0.000 1.298 427 Y HN 1.100 nan 8.280 nan 0.000 0.459 428 Y N 0.019 120.149 120.300 -0.283 0.000 2.485 428 Y HA 0.756 5.234 4.550 -0.121 0.000 0.345 428 Y C -0.749 175.125 175.900 -0.043 0.000 0.998 428 Y CA -1.322 56.457 58.100 -0.534 0.000 1.059 428 Y CB 1.324 39.025 38.460 -1.264 0.000 1.234 428 Y HN 0.764 nan 8.280 nan 0.000 0.461 429 D N 0.232 120.725 120.400 0.155 0.000 2.506 429 D HA 0.127 4.694 4.640 -0.122 0.000 0.272 429 D C 0.648 177.049 176.300 0.167 0.000 1.214 429 D CA -0.351 53.745 54.000 0.159 0.000 1.067 429 D CB 0.551 41.504 40.800 0.254 0.000 1.117 429 D HN 0.629 nan 8.370 nan 0.000 0.578 430 E N -0.630 119.643 120.200 0.123 0.000 2.204 430 E HA -0.158 4.119 4.350 -0.122 0.000 0.195 430 E C 1.053 177.748 176.600 0.159 0.000 0.990 430 E CA 1.076 57.548 56.400 0.121 0.000 0.821 430 E CB -0.065 29.680 29.700 0.074 0.000 0.750 430 E HN 0.517 nan 8.360 nan 0.000 0.477 431 E N 0.134 120.452 120.200 0.197 0.000 2.465 431 E HA 0.016 4.293 4.350 -0.122 0.000 0.191 431 E C 0.007 176.690 176.600 0.140 0.000 1.053 431 E CA -0.001 56.515 56.400 0.192 0.000 0.869 431 E CB 0.270 30.139 29.700 0.282 0.000 0.977 431 E HN 0.006 nan 8.360 nan 0.000 0.483 432 K N -0.225 120.284 120.400 0.180 0.000 3.423 432 K HA -0.169 4.077 4.320 -0.122 0.000 0.306 432 K C -0.792 175.857 176.600 0.082 0.000 1.331 432 K CA 0.462 56.816 56.287 0.112 0.000 0.905 432 K CB -2.628 29.902 32.500 0.051 0.000 1.332 432 K HN 0.439 nan 8.250 nan 0.000 0.473 433 H N 0.041 119.195 119.070 0.141 0.000 2.722 433 H HA 0.198 4.681 4.556 -0.122 0.000 0.328 433 H C 0.433 175.776 175.328 0.025 0.000 1.067 433 H CA 0.180 56.283 56.048 0.091 0.000 1.447 433 H CB 0.218 29.989 29.762 0.016 0.000 1.469 433 H HN -0.119 nan 8.280 nan 0.000 0.544 434 F N 2.602 122.546 119.950 -0.010 0.000 2.385 434 F HA 0.221 4.675 4.527 -0.121 0.000 0.336 434 F C -0.086 175.494 175.800 -0.367 0.000 1.100 434 F CA -0.350 57.610 58.000 -0.068 0.000 1.116 434 F CB 0.683 39.641 39.000 -0.070 0.000 1.166 434 F HN 0.338 nan 8.300 nan 0.000 0.511 435 F N 4.152 123.904 119.950 -0.330 0.000 2.460 435 F HA 0.432 4.886 4.527 -0.121 0.000 0.341 435 F C -0.486 175.146 175.800 -0.281 0.000 1.130 435 F CA -0.977 56.785 58.000 -0.397 0.000 0.962 435 F CB 1.049 39.570 39.000 -0.799 0.000 1.171 435 F HN 0.046 nan 8.300 nan 0.000 0.436 436 I N 4.761 125.262 120.570 -0.115 0.000 2.315 436 I HA 0.194 4.290 4.170 -0.122 0.000 0.291 436 I C 0.786 176.882 176.117 -0.035 0.000 1.006 436 I CA -0.170 61.029 61.300 -0.168 0.000 1.265 436 I CB 1.131 38.847 38.000 -0.473 0.000 1.387 436 I HN 0.440 nan 8.210 nan 0.000 0.475 437 V N 4.987 124.917 119.914 0.028 0.000 2.341 437 V HA 0.087 4.133 4.120 -0.122 0.000 0.240 437 V C 0.670 176.790 176.094 0.043 0.000 1.035 437 V CA 1.366 63.705 62.300 0.066 0.000 1.033 437 V CB -0.069 31.816 31.823 0.104 0.000 0.678 437 V HN 0.844 nan 8.190 nan 0.000 0.464 438 D N -2.467 117.960 120.400 0.046 0.000 2.809 438 D HA 0.242 4.809 4.640 -0.122 0.000 0.336 438 D C -1.060 175.279 176.300 0.066 0.000 1.367 438 D CA -0.684 53.346 54.000 0.051 0.000 0.815 438 D CB 1.246 42.074 40.800 0.046 0.000 1.381 438 D HN -0.011 nan 8.370 nan 0.000 0.471 439 R N 1.062 121.604 120.500 0.071 0.000 2.438 439 R HA 0.340 4.607 4.340 -0.122 0.000 0.287 439 R C 1.535 177.878 176.300 0.073 0.000 1.077 439 R CA -0.322 55.827 56.100 0.082 0.000 1.034 439 R CB 0.945 31.293 30.300 0.079 0.000 0.993 439 R HN 0.322 nan 8.270 nan 0.000 0.459 440 L N 3.217 124.488 121.223 0.080 0.000 2.043 440 L HA -0.293 3.973 4.340 -0.122 0.000 0.212 440 L C 2.417 179.324 176.870 0.062 0.000 1.075 440 L CA 1.820 56.704 54.840 0.072 0.000 0.752 440 L CB -0.286 41.822 42.059 0.080 0.000 0.891 440 L HN 0.663 nan 8.230 nan 0.000 0.432 441 K N -1.282 119.154 120.400 0.061 0.000 2.362 441 K HA -0.085 4.162 4.320 -0.122 0.000 0.200 441 K C 1.619 178.246 176.600 0.045 0.000 1.046 441 K CA 1.601 57.918 56.287 0.050 0.000 0.952 441 K CB -0.106 32.423 32.500 0.048 0.000 0.753 441 K HN 0.120 nan 8.250 nan 0.000 0.466 442 S N 0.895 116.623 115.700 0.047 0.000 2.524 442 S HA 0.200 4.596 4.470 -0.122 0.000 0.216 442 S C 0.485 175.110 174.600 0.041 0.000 0.987 442 S CA -0.372 57.852 58.200 0.040 0.000 0.909 442 S CB -0.105 63.119 63.200 0.040 0.000 0.781 442 S HN 0.187 nan 8.310 nan 0.000 0.521 443 L N 2.396 123.647 121.223 0.047 0.000 2.540 443 L HA 0.163 4.430 4.340 -0.122 0.000 0.276 443 L C -0.181 176.722 176.870 0.055 0.000 1.212 443 L CA 0.289 55.160 54.840 0.052 0.000 0.893 443 L CB -0.011 42.082 42.059 0.057 0.000 1.138 443 L HN 0.167 nan 8.230 nan 0.000 0.491 444 I N 4.150 124.757 120.570 0.061 0.000 2.312 444 I HA 0.107 4.204 4.170 -0.122 0.000 0.291 444 I C 0.312 176.499 176.117 0.115 0.000 1.031 444 I CA -0.268 61.076 61.300 0.073 0.000 1.293 444 I CB 0.684 38.717 38.000 0.055 0.000 1.403 444 I HN 0.524 nan 8.210 nan 0.000 0.484 445 K N 6.805 127.270 120.400 0.108 0.000 2.187 445 K HA 0.121 4.368 4.320 -0.122 0.000 0.242 445 K C -0.808 175.883 176.600 0.153 0.000 1.179 445 K CA -0.356 55.998 56.287 0.111 0.000 1.097 445 K CB -0.046 32.492 32.500 0.062 0.000 1.634 445 K HN 0.381 nan 8.250 nan 0.000 0.335 446 Y N 3.736 124.091 120.300 0.092 0.000 2.452 446 Y HA 0.024 4.500 4.550 -0.122 0.000 0.348 446 Y C 0.397 176.408 175.900 0.185 0.000 0.985 446 Y CA -0.151 58.015 58.100 0.111 0.000 1.214 446 Y CB -0.093 38.416 38.460 0.081 0.000 1.136 446 Y HN 0.483 nan 8.280 nan 0.000 0.523 447 K N 2.569 122.738 120.400 -0.384 0.000 1.931 447 K HA -0.294 3.953 4.320 -0.122 0.000 0.126 447 K C 1.095 177.599 176.600 -0.160 0.000 1.372 447 K CA 1.527 57.627 56.287 -0.312 0.000 0.483 447 K CB -1.480 30.755 32.500 -0.443 0.000 0.562 447 K HN 0.820 nan 8.250 nan 0.000 0.923 448 G N -0.013 108.644 108.800 -0.239 0.000 2.985 448 G HA2 0.145 4.032 3.960 -0.122 0.000 0.209 448 G HA3 0.145 4.032 3.960 -0.122 0.000 0.209 448 G C -0.106 174.656 174.900 -0.229 0.000 1.165 448 G CA 0.115 45.072 45.100 -0.238 0.000 0.776 448 G HN 0.268 nan 8.290 nan 0.000 0.541 449 Y N 0.031 120.323 120.300 -0.014 0.000 2.300 449 Y HA 0.428 4.905 4.550 -0.122 0.000 0.328 449 Y C 0.807 176.732 175.900 0.043 0.000 1.270 449 Y CA -0.256 57.866 58.100 0.036 0.000 1.352 449 Y CB 0.943 39.467 38.460 0.107 0.000 1.286 449 Y HN -0.022 nan 8.280 nan 0.000 0.536 450 Q N 1.401 121.329 119.800 0.213 0.000 2.674 450 Q HA 0.375 4.641 4.340 -0.122 0.000 0.249 450 Q C -1.499 174.571 176.000 0.117 0.000 1.011 450 Q CA -0.500 55.383 55.803 0.132 0.000 0.734 450 Q CB 1.525 30.311 28.738 0.081 0.000 1.201 450 Q HN 0.395 nan 8.270 nan 0.000 0.498 451 V N 3.815 123.795 119.914 0.110 0.000 2.432 451 V HA 0.245 4.292 4.120 -0.122 0.000 0.271 451 V C -2.162 173.953 176.094 0.036 0.000 1.046 451 V CA -1.777 60.556 62.300 0.055 0.000 0.945 451 V CB 0.752 32.587 31.823 0.019 0.000 0.992 451 V HN 0.508 nan 8.190 nan 0.000 0.471 452 P HA 0.270 nan 4.420 nan 0.000 0.281 452 P C -2.219 175.087 177.300 0.010 0.000 1.286 452 P CA -1.772 61.344 63.100 0.025 0.000 0.772 452 P CB 0.729 32.447 31.700 0.031 0.000 0.862 453 P HA -0.254 nan 4.420 nan 0.000 0.216 453 P C 1.321 178.621 177.300 -0.001 0.000 1.150 453 P CA 1.811 64.910 63.100 -0.000 0.000 0.843 453 P CB -0.249 31.454 31.700 0.006 0.000 0.787 454 A N -0.235 122.590 122.820 0.008 0.000 1.978 454 A HA -0.250 3.997 4.320 -0.122 0.000 0.220 454 A C 2.103 179.687 177.584 0.001 0.000 1.170 454 A CA 1.683 53.724 52.037 0.007 0.000 0.636 454 A CB -1.093 17.916 19.000 0.015 0.000 0.810 454 A HN 0.227 nan 8.150 nan 0.000 0.448 455 E N -0.458 119.741 120.200 -0.001 0.000 2.107 455 E HA -0.079 4.198 4.350 -0.122 0.000 0.191 455 E C 1.880 178.466 176.600 -0.025 0.000 0.982 455 E CA 0.919 57.313 56.400 -0.011 0.000 0.809 455 E CB -0.193 29.499 29.700 -0.014 0.000 0.756 455 E HN 0.629 nan 8.360 nan 0.000 0.459 456 L N 0.752 121.956 121.223 -0.031 0.000 2.109 456 L HA -0.144 4.122 4.340 -0.122 0.000 0.207 456 L C 2.205 179.066 176.870 -0.016 0.000 1.086 456 L CA 1.025 55.842 54.840 -0.039 0.000 0.760 456 L CB -0.156 41.872 42.059 -0.052 0.000 0.910 456 L HN 0.083 nan 8.230 nan 0.000 0.437 457 E N -0.622 119.572 120.200 -0.009 0.000 2.085 457 E HA -0.253 4.024 4.350 -0.122 0.000 0.194 457 E C 2.299 178.905 176.600 0.010 0.000 0.994 457 E CA 1.526 57.927 56.400 0.000 0.000 0.801 457 E CB -0.130 29.567 29.700 -0.005 0.000 0.743 457 E HN 0.289 nan 8.360 nan 0.000 0.453 458 S N 0.151 115.852 115.700 0.002 0.000 2.359 458 S HA -0.172 4.225 4.470 -0.122 0.000 0.224 458 S C 2.119 176.740 174.600 0.036 0.000 1.035 458 S CA 1.306 59.509 58.200 0.005 0.000 1.018 458 S CB -0.242 62.955 63.200 -0.005 0.000 0.876 458 S HN 0.111 nan 8.310 nan 0.000 0.448 459 V N 1.918 121.851 119.914 0.032 0.000 2.343 459 V HA -0.155 3.892 4.120 -0.122 0.000 0.247 459 V C 2.430 178.661 176.094 0.227 0.000 1.051 459 V CA 1.949 64.289 62.300 0.068 0.000 1.036 459 V CB -0.711 31.079 31.823 -0.055 0.000 0.654 459 V HN 0.467 nan 8.190 nan 0.000 0.451 460 L N -0.868 120.461 121.223 0.176 0.000 2.017 460 L HA -0.167 4.100 4.340 -0.122 0.000 0.208 460 L C 2.365 179.342 176.870 0.178 0.000 1.073 460 L CA 1.491 56.468 54.840 0.228 0.000 0.745 460 L CB -0.515 41.610 42.059 0.110 0.000 0.894 460 L HN 0.273 nan 8.230 nan 0.000 0.432 461 L N -0.800 120.480 121.223 0.095 0.000 2.191 461 L HA -0.225 4.042 4.340 -0.122 0.000 0.212 461 L C 2.512 179.422 176.870 0.067 0.000 1.103 461 L CA 1.071 55.939 54.840 0.046 0.000 0.769 461 L CB -0.438 41.616 42.059 -0.007 0.000 0.908 461 L HN 0.359 nan 8.230 nan 0.000 0.438 462 Q N -1.398 118.465 119.800 0.105 0.000 2.369 462 Q HA -0.102 4.165 4.340 -0.122 0.000 0.206 462 Q C 0.724 176.766 176.000 0.070 0.000 0.963 462 Q CA 0.243 56.101 55.803 0.092 0.000 0.894 462 Q CB -0.014 28.795 28.738 0.118 0.000 0.965 462 Q HN 0.396 nan 8.270 nan 0.000 0.475 463 H N 1.591 120.656 119.070 -0.009 0.000 2.803 463 H HA 0.015 4.498 4.556 -0.122 0.000 0.330 463 H C -1.682 173.585 175.328 -0.101 0.000 1.057 463 H CA -1.701 54.228 56.048 -0.199 0.000 1.458 463 H CB 1.329 30.828 29.762 -0.440 0.000 1.470 463 H HN 0.010 nan 8.280 nan 0.000 0.560 464 P HA -0.055 nan 4.420 nan 0.000 0.226 464 P C 0.793 178.171 177.300 0.130 0.000 1.153 464 P CA 0.648 63.732 63.100 -0.027 0.000 0.777 464 P CB 0.491 32.120 31.700 -0.119 0.000 0.794 465 S N -0.709 115.204 115.700 0.354 0.000 2.556 465 S HA 0.206 4.603 4.470 -0.122 0.000 0.216 465 S C 0.934 175.627 174.600 0.155 0.000 0.970 465 S CA -0.100 58.228 58.200 0.214 0.000 0.912 465 S CB -0.140 63.155 63.200 0.160 0.000 0.790 465 S HN 0.125 nan 8.310 nan 0.000 0.504 466 I N 1.671 122.350 120.570 0.180 0.000 2.328 466 I HA 0.247 4.344 4.170 -0.122 0.000 0.287 466 I C 0.517 176.740 176.117 0.176 0.000 1.012 466 I CA -0.415 60.972 61.300 0.146 0.000 1.195 466 I CB 1.237 39.292 38.000 0.091 0.000 1.350 466 I HN 0.107 nan 8.210 nan 0.000 0.464 467 F N 4.984 124.972 119.950 0.063 0.000 2.187 467 F HA 0.059 4.513 4.527 -0.122 0.000 0.295 467 F C 0.667 176.499 175.800 0.053 0.000 1.091 467 F CA 1.208 59.241 58.000 0.055 0.000 1.308 467 F CB 0.312 39.341 39.000 0.048 0.000 1.030 467 F HN 0.420 nan 8.300 nan 0.000 0.487 468 D N -0.678 119.744 120.400 0.036 0.000 2.609 468 D HA 0.611 5.178 4.640 -0.122 0.000 0.239 468 D C -1.688 174.633 176.300 0.034 0.000 1.229 468 D CA -0.103 53.861 54.000 -0.058 0.000 0.808 468 D CB 2.060 42.861 40.800 0.001 0.000 1.448 468 D HN 0.262 nan 8.370 nan 0.000 0.433 469 A N 0.284 123.106 122.820 0.004 0.000 2.604 469 A HA 0.824 5.071 4.320 -0.122 0.000 0.295 469 A C -0.774 176.808 177.584 -0.003 0.000 1.067 469 A CA -0.160 51.881 52.037 0.007 0.000 0.683 469 A CB 1.827 20.833 19.000 0.010 0.000 1.281 469 A HN 0.612 nan 8.150 nan 0.000 0.407 470 G N -0.398 108.396 108.800 -0.009 0.000 2.682 470 G HA2 0.629 4.515 3.960 -0.122 0.000 0.300 470 G HA3 0.629 4.515 3.960 -0.122 0.000 0.300 470 G C -1.674 173.213 174.900 -0.021 0.000 1.391 470 G CA -0.490 44.605 45.100 -0.009 0.000 0.990 470 G HN 1.124 nan 8.290 nan 0.000 0.501 471 V N 0.511 120.414 119.914 -0.017 0.000 2.604 471 V HA 0.910 4.956 4.120 -0.122 0.000 0.305 471 V C 0.274 176.359 176.094 -0.015 0.000 1.043 471 V CA -0.042 62.243 62.300 -0.025 0.000 0.888 471 V CB 1.251 33.057 31.823 -0.028 0.000 0.995 471 V HN 1.367 nan 8.190 nan 0.000 0.429 472 A N 3.009 125.817 122.820 -0.018 0.000 2.567 472 A HA 0.941 5.188 4.320 -0.122 0.000 0.289 472 A C -0.203 177.377 177.584 -0.007 0.000 1.177 472 A CA -0.211 51.822 52.037 -0.007 0.000 0.694 472 A CB 1.577 20.576 19.000 -0.003 0.000 1.292 472 A HN 1.150 nan 8.150 nan 0.000 0.425 473 G N -0.400 108.404 108.800 0.006 0.000 2.332 473 G HA2 0.541 4.428 3.960 -0.122 0.000 0.310 473 G HA3 0.541 4.428 3.960 -0.122 0.000 0.310 473 G C -0.806 174.102 174.900 0.015 0.000 1.123 473 G CA -0.258 44.852 45.100 0.016 0.000 0.873 473 G HN 0.843 nan 8.290 nan 0.000 0.460 474 V N 4.918 124.840 119.914 0.014 0.000 2.432 474 V HA 0.227 4.274 4.120 -0.122 0.000 0.275 474 V C -1.801 174.310 176.094 0.029 0.000 1.043 474 V CA -1.452 60.856 62.300 0.013 0.000 0.925 474 V CB 1.669 33.494 31.823 0.003 0.000 0.985 474 V HN 0.573 nan 8.190 nan 0.000 0.466 475 P HA 0.171 nan 4.420 nan 0.000 0.266 475 P C -0.964 176.357 177.300 0.035 0.000 1.195 475 P CA 0.148 63.266 63.100 0.030 0.000 0.768 475 P CB 0.431 32.144 31.700 0.021 0.000 0.838 476 D N 2.549 122.974 120.400 0.042 0.000 2.890 476 D HA 0.280 4.847 4.640 -0.122 0.000 0.233 476 D C -1.991 174.328 176.300 0.033 0.000 1.306 476 D CA -1.931 52.096 54.000 0.045 0.000 0.929 476 D CB 1.152 41.998 40.800 0.076 0.000 1.512 476 D HN 0.001 nan 8.370 nan 0.000 0.568 477 P HA -0.155 nan 4.420 nan 0.000 0.216 477 P C 1.228 178.533 177.300 0.008 0.000 1.153 477 P CA 0.609 63.717 63.100 0.014 0.000 0.858 477 P CB 0.363 32.070 31.700 0.012 0.000 0.789 478 V N -0.536 119.385 119.914 0.012 0.000 2.379 478 V HA -0.058 3.989 4.120 -0.122 0.000 0.243 478 V C 2.185 178.265 176.094 -0.024 0.000 1.035 478 V CA 2.118 64.416 62.300 -0.002 0.000 1.035 478 V CB -1.401 30.425 31.823 0.005 0.000 0.673 478 V HN 0.069 nan 8.190 nan 0.000 0.457 479 A N -1.592 121.223 122.820 -0.009 0.000 2.267 479 A HA 0.498 4.745 4.320 -0.122 0.000 0.213 479 A C 1.861 179.428 177.584 -0.028 0.000 1.192 479 A CA 1.306 53.301 52.037 -0.071 0.000 0.851 479 A CB 0.015 18.999 19.000 -0.027 0.000 0.881 479 A HN 0.913 nan 8.150 nan 0.000 0.494 480 G N -0.434 108.374 108.800 0.014 0.000 4.890 480 G HA2 -0.233 3.654 3.960 -0.122 0.000 0.221 480 G HA3 -0.233 3.654 3.960 -0.122 0.000 0.221 480 G C 0.001 174.938 174.900 0.061 0.000 1.472 480 G CA 0.272 45.388 45.100 0.027 0.000 0.962 480 G HN 0.608 nan 8.290 nan 0.000 0.671 481 E N -0.025 120.240 120.200 0.108 0.000 2.331 481 E HA 0.644 4.920 4.350 -0.122 0.000 0.275 481 E C -0.957 175.761 176.600 0.197 0.000 0.895 481 E CA -0.734 55.737 56.400 0.119 0.000 0.753 481 E CB 2.343 32.099 29.700 0.094 0.000 1.216 481 E HN 0.392 nan 8.360 nan 0.000 0.434 482 L N 2.603 123.895 121.223 0.115 0.000 2.322 482 L HA 0.479 4.746 4.340 -0.122 0.000 0.281 482 L C -2.442 174.412 176.870 -0.028 0.000 1.014 482 L CA -2.434 52.434 54.840 0.047 0.000 0.815 482 L CB 1.342 43.412 42.059 0.019 0.000 1.247 482 L HN 0.192 nan 8.230 nan 0.000 0.421 483 P HA 0.169 nan 4.420 nan 0.000 0.267 483 P C -0.296 176.951 177.300 -0.089 0.000 1.205 483 P CA -0.012 63.033 63.100 -0.092 0.000 0.765 483 P CB 0.964 32.581 31.700 -0.138 0.000 0.828 484 G N 1.445 110.206 108.800 -0.066 0.000 2.605 484 G HA2 0.716 4.603 3.960 -0.122 0.000 0.296 484 G HA3 0.716 4.603 3.960 -0.122 0.000 0.296 484 G C -1.789 173.067 174.900 -0.073 0.000 1.304 484 G CA -0.792 44.265 45.100 -0.071 0.000 0.941 484 G HN 0.541 nan 8.290 nan 0.000 0.475 485 A N -0.102 122.660 122.820 -0.097 0.000 2.414 485 A HA 0.783 5.030 4.320 -0.122 0.000 0.306 485 A C -1.084 176.414 177.584 -0.143 0.000 1.054 485 A CA -0.561 51.414 52.037 -0.103 0.000 0.724 485 A CB 2.104 21.043 19.000 -0.102 0.000 1.267 485 A HN 1.070 nan 8.150 nan 0.000 0.418 486 V N 2.100 121.948 119.914 -0.110 0.000 2.435 486 V HA 0.557 4.604 4.120 -0.122 0.000 0.290 486 V C -0.491 175.544 176.094 -0.098 0.000 1.030 486 V CA -0.321 61.906 62.300 -0.122 0.000 0.881 486 V CB 1.556 33.343 31.823 -0.060 0.000 0.983 486 V HN 0.695 nan 8.190 nan 0.000 0.445 487 V N 5.445 125.278 119.914 -0.135 0.000 2.656 487 V HA 0.491 4.538 4.120 -0.122 0.000 0.307 487 V C -0.460 175.710 176.094 0.127 0.000 1.051 487 V CA -0.655 61.632 62.300 -0.022 0.000 0.893 487 V CB 2.377 34.150 31.823 -0.084 0.000 0.999 487 V HN 0.567 nan 8.190 nan 0.000 0.426 488 V N 6.030 126.050 119.914 0.176 0.000 2.347 488 V HA 0.426 4.473 4.120 -0.122 0.000 0.280 488 V C 0.056 176.301 176.094 0.252 0.000 1.021 488 V CA -0.456 61.982 62.300 0.229 0.000 0.847 488 V CB 1.369 33.361 31.823 0.281 0.000 0.990 488 V HN 0.623 nan 8.190 nan 0.000 0.444 489 L N 3.931 125.278 121.223 0.207 0.000 2.417 489 L HA 0.342 4.609 4.340 -0.122 0.000 0.268 489 L C 0.882 177.820 176.870 0.114 0.000 1.158 489 L CA -0.349 54.577 54.840 0.144 0.000 0.819 489 L CB 0.439 42.528 42.059 0.050 0.000 1.112 489 L HN 0.546 nan 8.230 nan 0.000 0.458 490 E N 1.232 121.506 120.200 0.124 0.000 2.415 490 E HA -0.018 4.259 4.350 -0.122 0.000 0.262 490 E C -0.050 176.553 176.600 0.005 0.000 1.038 490 E CA -0.031 56.419 56.400 0.084 0.000 0.921 490 E CB 0.986 30.757 29.700 0.118 0.000 0.950 490 E HN 0.510 nan 8.360 nan 0.000 0.438 491 S N 0.837 116.512 115.700 -0.043 0.000 2.575 491 S HA 0.150 4.547 4.470 -0.122 0.000 0.295 491 S C 1.200 175.786 174.600 -0.023 0.000 1.267 491 S CA 0.992 59.163 58.200 -0.047 0.000 1.074 491 S CB -0.211 62.952 63.200 -0.062 0.000 0.829 491 S HN 0.713 nan 8.310 nan 0.000 0.497 492 G N 4.023 112.806 108.800 -0.027 0.000 2.179 492 G HA2 -0.194 3.693 3.960 -0.122 0.000 0.260 492 G HA3 -0.194 3.693 3.960 -0.122 0.000 0.260 492 G C -0.042 174.845 174.900 -0.021 0.000 0.977 492 G CA 0.375 45.461 45.100 -0.022 0.000 0.641 492 G HN 0.675 nan 8.290 nan 0.000 0.533 493 K N 0.195 120.583 120.400 -0.020 0.000 2.156 493 K HA 0.627 4.874 4.320 -0.122 0.000 0.254 493 K C -0.503 176.062 176.600 -0.058 0.000 0.950 493 K CA -0.911 55.364 56.287 -0.020 0.000 0.849 493 K CB 1.788 34.295 32.500 0.012 0.000 1.100 493 K HN 0.239 nan 8.250 nan 0.000 0.434 494 N N 1.206 119.860 118.700 -0.077 0.000 2.225 494 N HA 0.509 5.176 4.740 -0.122 0.000 0.298 494 N C -1.463 173.961 175.510 -0.144 0.000 1.076 494 N CA -0.406 52.556 53.050 -0.146 0.000 0.792 494 N CB 1.348 39.745 38.487 -0.151 0.000 1.498 494 N HN 0.403 nan 8.380 nan 0.000 0.474 495 M N 1.168 120.629 119.600 -0.232 0.000 2.446 495 M HA 0.323 4.730 4.480 -0.122 0.000 0.294 495 M C -0.333 175.830 176.300 -0.227 0.000 1.158 495 M CA -0.894 54.314 55.300 -0.153 0.000 0.899 495 M CB 2.182 34.734 32.600 -0.079 0.000 1.687 495 M HN 0.678 nan 8.290 nan 0.000 0.455 496 T N -2.689 111.827 114.554 -0.063 0.000 2.816 496 T HA 0.212 4.489 4.350 -0.122 0.000 0.282 496 T C 0.922 175.788 174.700 0.277 0.000 0.993 496 T CA -0.510 61.606 62.100 0.026 0.000 0.994 496 T CB 1.382 70.267 68.868 0.029 0.000 1.025 496 T HN 0.868 nan 8.240 nan 0.000 0.529 497 E N 0.545 120.960 120.200 0.359 0.000 2.070 497 E HA -0.276 4.001 4.350 -0.122 0.000 0.197 497 E C 2.034 178.712 176.600 0.128 0.000 1.004 497 E CA 1.542 58.092 56.400 0.250 0.000 0.805 497 E CB -0.124 29.669 29.700 0.156 0.000 0.744 497 E HN 0.757 nan 8.360 nan 0.000 0.451 498 K N 0.301 120.759 120.400 0.097 0.000 2.057 498 K HA -0.195 4.052 4.320 -0.122 0.000 0.207 498 K C 2.020 178.663 176.600 0.071 0.000 1.049 498 K CA 1.662 57.987 56.287 0.063 0.000 0.931 498 K CB 0.014 32.542 32.500 0.047 0.000 0.714 498 K HN 0.164 nan 8.250 nan 0.000 0.440 499 E N -0.044 120.204 120.200 0.080 0.000 2.077 499 E HA -0.172 4.105 4.350 -0.122 0.000 0.193 499 E C 1.951 178.615 176.600 0.106 0.000 0.989 499 E CA 1.458 57.905 56.400 0.078 0.000 0.800 499 E CB 0.080 29.807 29.700 0.045 0.000 0.746 499 E HN 0.095 nan 8.360 nan 0.000 0.452 500 V N 1.014 120.996 119.914 0.114 0.000 2.295 500 V HA -0.293 3.753 4.120 -0.122 0.000 0.246 500 V C 2.275 178.443 176.094 0.124 0.000 1.049 500 V CA 1.757 64.132 62.300 0.125 0.000 1.024 500 V CB -0.402 31.482 31.823 0.101 0.000 0.648 500 V HN 0.311 nan 8.190 nan 0.000 0.447 501 M N -0.295 119.343 119.600 0.064 0.000 2.117 501 M HA -0.195 4.212 4.480 -0.122 0.000 0.262 501 M C 1.994 178.305 176.300 0.018 0.000 1.065 501 M CA 1.919 57.229 55.300 0.016 0.000 1.114 501 M CB -0.617 31.982 32.600 -0.002 0.000 1.361 501 M HN 0.306 nan 8.290 nan 0.000 0.408 502 D N -0.559 119.872 120.400 0.052 0.000 2.144 502 D HA -0.168 4.399 4.640 -0.122 0.000 0.200 502 D C 1.692 178.037 176.300 0.075 0.000 0.978 502 D CA 1.156 55.186 54.000 0.050 0.000 0.833 502 D CB -0.418 40.420 40.800 0.064 0.000 0.961 502 D HN 0.391 nan 8.370 nan 0.000 0.470 503 Y N 1.711 122.026 120.300 0.025 0.000 2.097 503 Y HA -0.234 4.243 4.550 -0.122 0.000 0.282 503 Y C 2.138 178.056 175.900 0.031 0.000 1.152 503 Y CA 1.199 59.330 58.100 0.053 0.000 1.136 503 Y CB -0.610 37.910 38.460 0.099 0.000 0.975 503 Y HN -0.193 nan 8.280 nan 0.000 0.498 504 V N 0.951 120.678 119.914 -0.312 0.000 2.343 504 V HA -0.329 3.718 4.120 -0.122 0.000 0.247 504 V C 2.770 178.699 176.094 -0.275 0.000 1.051 504 V CA 1.952 64.014 62.300 -0.395 0.000 1.036 504 V CB -1.676 30.041 31.823 -0.178 0.000 0.654 504 V HN 0.608 nan 8.190 nan 0.000 0.451 505 A N 0.546 123.269 122.820 -0.162 0.000 2.024 505 A HA -0.210 4.037 4.320 -0.122 0.000 0.220 505 A C 2.475 179.987 177.584 -0.119 0.000 1.164 505 A CA 2.125 54.089 52.037 -0.123 0.000 0.643 505 A CB -0.660 18.295 19.000 -0.076 0.000 0.806 505 A HN 0.712 nan 8.150 nan 0.000 0.451 506 S N -1.693 113.930 115.700 -0.127 0.000 2.515 506 S HA -0.050 4.347 4.470 -0.122 0.000 0.231 506 S C 1.512 176.036 174.600 -0.126 0.000 0.987 506 S CA 1.055 59.199 58.200 -0.094 0.000 0.936 506 S CB -0.039 63.139 63.200 -0.037 0.000 0.766 506 S HN 0.558 nan 8.310 nan 0.000 0.528 507 Q N 0.466 120.144 119.800 -0.204 0.000 2.245 507 Q HA 0.359 4.626 4.340 -0.122 0.000 0.236 507 Q C 0.554 176.463 176.000 -0.151 0.000 0.842 507 Q CA 0.340 56.029 55.803 -0.191 0.000 0.945 507 Q CB 1.421 29.974 28.738 -0.308 0.000 1.122 507 Q HN 0.657 nan 8.270 nan 0.000 0.506 508 V N -1.840 117.982 119.914 -0.153 0.000 3.141 508 V HA 0.734 4.781 4.120 -0.122 0.000 0.312 508 V C 0.270 176.291 176.094 -0.121 0.000 1.157 508 V CA -0.980 61.240 62.300 -0.133 0.000 1.041 508 V CB 1.595 33.329 31.823 -0.149 0.000 1.071 508 V HN 0.176 nan 8.190 nan 0.000 0.441 509 S N 1.290 116.918 115.700 -0.120 0.000 2.572 509 S HA 0.015 4.411 4.470 -0.122 0.000 0.267 509 S C 1.062 175.571 174.600 -0.150 0.000 1.361 509 S CA 0.685 58.812 58.200 -0.122 0.000 1.009 509 S CB 0.005 63.125 63.200 -0.134 0.000 0.888 509 S HN 1.055 nan 8.310 nan 0.000 0.553 510 N N 1.503 120.125 118.700 -0.129 0.000 2.104 510 N HA -0.191 4.476 4.740 -0.122 0.000 0.190 510 N C 1.920 177.301 175.510 -0.216 0.000 1.024 510 N CA 1.676 54.650 53.050 -0.127 0.000 0.853 510 N CB -0.863 37.592 38.487 -0.054 0.000 1.008 510 N HN 0.838 nan 8.380 nan 0.000 0.424 511 A N 0.807 123.426 122.820 -0.336 0.000 1.978 511 A HA -0.119 4.128 4.320 -0.122 0.000 0.220 511 A C 2.030 179.333 177.584 -0.467 0.000 1.170 511 A CA 1.322 53.044 52.037 -0.525 0.000 0.636 511 A CB -0.267 17.977 19.000 -1.261 0.000 0.810 511 A HN 0.367 nan 8.150 nan 0.000 0.448 512 K N -0.467 119.731 120.400 -0.336 0.000 2.404 512 K HA 0.096 4.343 4.320 -0.122 0.000 0.194 512 K C 0.172 176.624 176.600 -0.247 0.000 1.023 512 K CA -0.275 55.856 56.287 -0.260 0.000 1.094 512 K CB 0.195 32.584 32.500 -0.186 0.000 0.841 512 K HN 0.397 nan 8.250 nan 0.000 0.523 513 R N 1.085 121.422 120.500 -0.272 0.000 2.698 513 R HA 0.018 4.285 4.340 -0.122 0.000 0.266 513 R C 0.197 176.362 176.300 -0.225 0.000 1.026 513 R CA 0.070 56.038 56.100 -0.220 0.000 1.102 513 R CB 0.295 30.478 30.300 -0.195 0.000 0.978 513 R HN 0.096 nan 8.270 nan 0.000 0.436 514 L N 4.679 125.807 121.223 -0.158 0.000 2.511 514 L HA 0.082 4.349 4.340 -0.122 0.000 0.239 514 L C 1.573 178.370 176.870 -0.122 0.000 1.400 514 L CA 0.223 54.983 54.840 -0.133 0.000 1.226 514 L CB -0.372 41.628 42.059 -0.099 0.000 1.475 514 L HN 0.460 nan 8.230 nan 0.000 0.428 515 R N 0.762 121.166 120.500 -0.161 0.000 2.193 515 R HA -0.087 4.180 4.340 -0.122 0.000 0.229 515 R C 2.054 178.313 176.300 -0.070 0.000 1.110 515 R CA 1.039 57.069 56.100 -0.116 0.000 0.988 515 R CB -0.094 30.116 30.300 -0.150 0.000 0.871 515 R HN 0.639 nan 8.270 nan 0.000 0.458 516 G N 0.152 108.907 108.800 -0.074 0.000 2.920 516 G HA2 0.266 4.153 3.960 -0.122 0.000 0.208 516 G HA3 0.266 4.153 3.960 -0.122 0.000 0.208 516 G C 0.533 175.403 174.900 -0.050 0.000 1.159 516 G CA 0.338 45.410 45.100 -0.047 0.000 0.784 516 G HN 0.537 nan 8.290 nan 0.000 0.535 517 G N -1.600 107.163 108.800 -0.061 0.000 2.760 517 G HA2 0.039 3.926 3.960 -0.122 0.000 0.246 517 G HA3 0.039 3.926 3.960 -0.122 0.000 0.246 517 G C -0.797 174.041 174.900 -0.104 0.000 1.359 517 G CA -0.400 44.661 45.100 -0.065 0.000 0.861 517 G HN 0.916 nan 8.290 nan 0.000 0.541 518 V N 1.211 121.041 119.914 -0.141 0.000 2.709 518 V HA 0.835 4.882 4.120 -0.122 0.000 0.308 518 V C -0.189 175.688 176.094 -0.363 0.000 1.062 518 V CA -1.065 61.065 62.300 -0.284 0.000 0.901 518 V CB 1.931 33.535 31.823 -0.365 0.000 1.003 518 V HN 0.906 nan 8.190 nan 0.000 0.425 519 R N 2.616 122.866 120.500 -0.417 0.000 2.670 519 R HA 0.633 4.900 4.340 -0.122 0.000 0.289 519 R C -1.518 174.492 176.300 -0.482 0.000 0.965 519 R CA -0.553 55.348 56.100 -0.330 0.000 0.899 519 R CB 2.073 32.297 30.300 -0.126 0.000 1.173 519 R HN 0.545 nan 8.270 nan 0.000 0.456 520 F N 1.569 121.523 119.950 0.007 0.000 2.420 520 F HA 0.513 4.967 4.527 -0.122 0.000 0.342 520 F C 0.760 176.569 175.800 0.014 0.000 1.113 520 F CA -0.735 57.271 58.000 0.010 0.000 1.059 520 F CB 1.584 40.587 39.000 0.004 0.000 1.128 520 F HN 0.194 nan 8.300 nan 0.000 0.475 521 V N -1.210 118.807 119.914 0.173 0.000 3.167 521 V HA 0.558 4.605 4.120 -0.122 0.000 0.310 521 V C -0.276 175.881 176.094 0.105 0.000 1.207 521 V CA -0.807 61.557 62.300 0.108 0.000 1.059 521 V CB 2.076 33.937 31.823 0.065 0.000 1.079 521 V HN 0.548 nan 8.190 nan 0.000 0.446 522 D N 0.083 120.527 120.400 0.074 0.000 2.249 522 D HA 0.185 4.752 4.640 -0.122 0.000 0.205 522 D C 0.298 176.643 176.300 0.076 0.000 0.962 522 D CA 1.172 55.208 54.000 0.059 0.000 0.860 522 D CB 0.508 41.329 40.800 0.035 0.000 0.955 522 D HN 0.795 nan 8.370 nan 0.000 0.505 523 E N 0.090 120.338 120.200 0.080 0.000 2.290 523 E HA 0.316 4.593 4.350 -0.122 0.000 0.274 523 E C -1.098 175.550 176.600 0.079 0.000 0.889 523 E CA -0.525 55.931 56.400 0.093 0.000 0.760 523 E CB 3.304 33.050 29.700 0.076 0.000 1.206 523 E HN -0.260 nan 8.360 nan 0.000 0.419 524 V N 3.998 123.965 119.914 0.087 0.000 2.508 524 V HA 0.143 4.190 4.120 -0.122 0.000 0.281 524 V C -2.060 174.061 176.094 0.045 0.000 1.041 524 V CA -1.404 60.929 62.300 0.056 0.000 1.016 524 V CB 0.204 32.057 31.823 0.049 0.000 0.984 524 V HN 0.547 nan 8.190 nan 0.000 0.478 525 P HA 0.301 nan 4.420 nan 0.000 0.266 525 P C -0.583 176.732 177.300 0.026 0.000 1.215 525 P CA 0.093 63.210 63.100 0.028 0.000 0.763 525 P CB 0.325 32.037 31.700 0.020 0.000 0.806 526 K N 1.534 121.952 120.400 0.029 0.000 2.536 526 K HA 0.626 4.872 4.320 -0.122 0.000 0.269 526 K C 0.349 176.966 176.600 0.029 0.000 0.965 526 K CA -0.941 55.362 56.287 0.027 0.000 0.860 526 K CB 2.580 35.096 32.500 0.027 0.000 1.423 526 K HN 0.410 nan 8.250 nan 0.000 0.438 527 G N 0.397 109.215 108.800 0.029 0.000 2.535 527 G HA2 0.218 4.105 3.960 -0.122 0.000 0.282 527 G HA3 0.218 4.105 3.960 -0.122 0.000 0.282 527 G C 0.806 175.727 174.900 0.035 0.000 1.350 527 G CA -0.580 44.540 45.100 0.033 0.000 1.039 527 G HN 0.494 nan 8.290 nan 0.000 0.509 528 L N -0.390 120.862 121.223 0.050 0.000 2.275 528 L HA 0.024 4.291 4.340 -0.122 0.000 0.215 528 L C 2.123 178.982 176.870 -0.019 0.000 1.119 528 L CA 1.542 56.415 54.840 0.055 0.000 0.790 528 L CB -0.398 41.753 42.059 0.153 0.000 0.919 528 L HN 0.635 nan 8.230 nan 0.000 0.443 529 T N -4.065 110.456 114.554 -0.056 0.000 3.296 529 T HA 0.477 4.753 4.350 -0.122 0.000 0.285 529 T C 1.062 175.760 174.700 -0.003 0.000 1.014 529 T CA 0.185 62.238 62.100 -0.079 0.000 0.920 529 T CB 0.839 69.576 68.868 -0.217 0.000 1.143 529 T HN 0.356 nan 8.240 nan 0.000 0.522 530 G N 1.681 110.484 108.800 0.004 0.000 2.175 530 G HA2 -0.227 3.660 3.960 -0.122 0.000 0.244 530 G HA3 -0.227 3.660 3.960 -0.122 0.000 0.244 530 G C -0.052 174.862 174.900 0.022 0.000 0.982 530 G CA -0.382 44.725 45.100 0.012 0.000 0.641 530 G HN 0.631 nan 8.290 nan 0.000 0.527 531 K N 0.758 121.177 120.400 0.031 0.000 2.249 531 K HA 0.454 4.701 4.320 -0.122 0.000 0.280 531 K C 0.891 177.509 176.600 0.031 0.000 1.033 531 K CA -0.794 55.515 56.287 0.037 0.000 0.946 531 K CB 1.099 33.630 32.500 0.052 0.000 1.005 531 K HN 0.101 nan 8.250 nan 0.000 0.469 532 I N 2.284 122.870 120.570 0.027 0.000 2.710 532 I HA -0.093 4.004 4.170 -0.122 0.000 0.286 532 I C 0.636 176.766 176.117 0.022 0.000 1.181 532 I CA 0.211 61.524 61.300 0.021 0.000 1.430 532 I CB 0.004 38.014 38.000 0.016 0.000 1.367 532 I HN 0.595 nan 8.210 nan 0.000 0.577 533 D N 5.568 125.980 120.400 0.019 0.000 2.453 533 D HA 0.192 4.759 4.640 -0.122 0.000 0.223 533 D C 1.230 177.537 176.300 0.012 0.000 1.183 533 D CA -0.135 53.874 54.000 0.016 0.000 0.933 533 D CB 1.011 41.820 40.800 0.014 0.000 1.038 533 D HN 0.736 nan 8.370 nan 0.000 0.513 534 G N 3.806 112.614 108.800 0.014 0.000 2.422 534 G HA2 -0.278 3.609 3.960 -0.122 0.000 0.218 534 G HA3 -0.278 3.609 3.960 -0.122 0.000 0.218 534 G C 1.495 176.399 174.900 0.008 0.000 1.146 534 G CA 0.247 45.354 45.100 0.011 0.000 0.769 534 G HN 0.477 nan 8.290 nan 0.000 0.547 535 R N 0.675 121.179 120.500 0.008 0.000 2.081 535 R HA -0.016 4.251 4.340 -0.122 0.000 0.235 535 R C 2.792 179.095 176.300 0.004 0.000 1.131 535 R CA 1.575 57.678 56.100 0.005 0.000 0.960 535 R CB -0.444 29.857 30.300 0.002 0.000 0.856 535 R HN 0.278 nan 8.270 nan 0.000 0.436 536 A N 1.462 124.284 122.820 0.004 0.000 1.930 536 A HA -0.092 4.155 4.320 -0.122 0.000 0.217 536 A C 2.157 179.743 177.584 0.003 0.000 1.175 536 A CA 1.082 53.122 52.037 0.005 0.000 0.627 536 A CB -0.349 18.656 19.000 0.008 0.000 0.815 536 A HN 0.287 nan 8.150 nan 0.000 0.443 537 I N -0.326 120.245 120.570 0.001 0.000 2.179 537 I HA -0.221 3.876 4.170 -0.122 0.000 0.242 537 I C 2.564 178.677 176.117 -0.008 0.000 1.088 537 I CA 1.450 62.746 61.300 -0.005 0.000 1.357 537 I CB -1.216 36.780 38.000 -0.008 0.000 1.051 537 I HN 0.373 nan 8.210 nan 0.000 0.409 538 R N 0.498 120.996 120.500 -0.003 0.000 2.105 538 R HA -0.170 4.097 4.340 -0.122 0.000 0.239 538 R C 2.364 178.662 176.300 -0.002 0.000 1.135 538 R CA 1.612 57.711 56.100 -0.003 0.000 0.967 538 R CB -0.375 29.926 30.300 0.003 0.000 0.861 538 R HN 0.311 nan 8.270 nan 0.000 0.442 539 E N 0.988 121.187 120.200 -0.000 0.000 2.077 539 E HA -0.131 4.145 4.350 -0.122 0.000 0.193 539 E C 1.902 178.501 176.600 -0.000 0.000 0.989 539 E CA 1.107 57.507 56.400 0.001 0.000 0.800 539 E CB -0.267 29.435 29.700 0.003 0.000 0.746 539 E HN 0.402 nan 8.360 nan 0.000 0.452 540 I N 0.089 120.657 120.570 -0.003 0.000 2.252 540 I HA -0.194 3.903 4.170 -0.122 0.000 0.245 540 I C 2.622 178.732 176.117 -0.012 0.000 1.102 540 I CA 1.222 62.519 61.300 -0.005 0.000 1.385 540 I CB -0.244 37.752 38.000 -0.007 0.000 1.064 540 I HN 0.231 nan 8.210 nan 0.000 0.414 541 L N 0.514 121.726 121.223 -0.018 0.000 2.201 541 L HA -0.204 4.063 4.340 -0.122 0.000 0.212 541 L C 2.549 179.411 176.870 -0.013 0.000 1.105 541 L CA 1.190 56.015 54.840 -0.024 0.000 0.775 541 L CB -0.481 41.560 42.059 -0.029 0.000 0.913 541 L HN 0.230 nan 8.230 nan 0.000 0.440 542 K N 0.460 120.856 120.400 -0.006 0.000 2.103 542 K HA -0.075 4.172 4.320 -0.122 0.000 0.204 542 K C 0.592 177.193 176.600 0.002 0.000 1.052 542 K CA 0.457 56.744 56.287 -0.000 0.000 0.945 542 K CB 0.293 32.795 32.500 0.002 0.000 0.722 542 K HN -0.042 nan 8.250 nan 0.000 0.443 543 K N 2.932 123.333 120.400 0.002 0.000 2.412 543 K HA 0.115 4.362 4.320 -0.122 0.000 0.281 543 K C -2.376 174.228 176.600 0.007 0.000 1.027 543 K CA -1.241 55.050 56.287 0.006 0.000 0.989 543 K CB 0.594 33.099 32.500 0.008 0.000 0.935 543 K HN 0.318 nan 8.250 nan 0.000 0.475 544 P HA 0.098 nan 4.420 nan 0.000 0.272 544 P C 0.111 177.422 177.300 0.019 0.000 1.223 544 P CA -0.371 62.737 63.100 0.013 0.000 0.784 544 P CB 0.370 32.077 31.700 0.013 0.000 0.923 545 V N 0.000 119.928 119.914 0.024 0.000 2.409 545 V HA 0.000 4.047 4.120 -0.122 0.000 0.244 545 V CA 0.000 62.322 62.300 0.036 0.000 1.235 545 V CB 0.000 31.853 31.823 0.050 0.000 1.184 545 V HN 0.000 nan 8.190 nan 0.000 0.556