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 2d1s_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 GFQASSFKTV EVDRKEQVAL IMNSSGSTGL DATA SEQUENCE PKGVQLTHEN IVTRFSHARD PIYGNQVSPG TAVLTVVPFH HGFGMFTTLG DATA SEQUENCE YLICGFRVVM LTKFDEETFL KTLQDYKCTS 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 0.041 0.000 2.045 7 D CA 0.000 54.022 54.000 0.037 0.000 0.868 7 D CB 0.000 40.819 40.800 0.032 0.000 0.688 8 E N 1.212 121.436 120.200 0.041 0.000 2.472 8 E HA -0.063 4.217 4.350 -0.117 0.000 0.200 8 E C 0.912 177.546 176.600 0.056 0.000 1.046 8 E CA 0.278 56.705 56.400 0.046 0.000 0.871 8 E CB 0.242 29.970 29.700 0.047 0.000 0.806 8 E HN 0.316 nan 8.360 nan 0.000 0.533 9 N N 0.508 119.244 118.700 0.060 0.000 2.457 9 N HA -0.007 4.663 4.740 -0.117 0.000 0.180 9 N C 0.456 175.972 175.510 0.010 0.000 1.050 9 N CA 0.543 53.646 53.050 0.088 0.000 0.906 9 N CB 0.216 38.759 38.487 0.093 0.000 0.968 9 N HN 0.180 nan 8.380 nan 0.000 0.445 10 I N 1.325 121.903 120.570 0.013 0.000 2.441 10 I HA 0.045 4.145 4.170 -0.117 0.000 0.287 10 I C -0.104 176.024 176.117 0.017 0.000 1.049 10 I CA -0.388 60.934 61.300 0.037 0.000 1.381 10 I CB 1.091 39.170 38.000 0.132 0.000 1.409 10 I HN -0.316 nan 8.210 nan 0.000 0.523 11 V N 7.595 127.519 119.914 0.016 0.000 2.370 11 V HA 0.266 4.316 4.120 -0.117 0.000 0.279 11 V C 0.080 176.211 176.094 0.061 0.000 1.029 11 V CA -0.619 61.688 62.300 0.011 0.000 0.870 11 V CB 1.484 33.327 31.823 0.033 0.000 0.984 11 V HN 0.382 nan 8.190 nan 0.000 0.451 12 V N 4.361 124.299 119.914 0.040 0.000 2.370 12 V HA 0.599 4.649 4.120 -0.117 0.000 0.283 12 V C 0.951 177.051 176.094 0.010 0.000 1.023 12 V CA -0.392 61.924 62.300 0.027 0.000 0.857 12 V CB 1.429 33.265 31.823 0.020 0.000 0.985 12 V HN 0.957 nan 8.190 nan 0.000 0.443 13 G N 6.055 114.850 108.800 -0.009 0.000 2.594 13 G HA2 0.449 4.339 3.960 -0.117 0.000 0.243 13 G HA3 0.449 4.339 3.960 -0.117 0.000 0.243 13 G C -2.136 172.743 174.900 -0.035 0.000 1.229 13 G CA -0.597 44.474 45.100 -0.049 0.000 0.843 13 G HN 0.579 nan 8.290 nan 0.000 0.578 14 P HA 0.267 nan 4.420 nan 0.000 0.279 14 P C -0.254 177.048 177.300 0.003 0.000 1.282 14 P CA -0.695 62.411 63.100 0.010 0.000 0.788 14 P CB 0.680 32.424 31.700 0.074 0.000 1.139 15 K N 0.658 121.071 120.400 0.022 0.000 2.270 15 K HA 0.296 4.546 4.320 -0.117 0.000 0.276 15 K C -1.798 174.836 176.600 0.056 0.000 1.023 15 K CA -1.113 55.186 56.287 0.020 0.000 0.955 15 K CB -0.812 31.686 32.500 -0.002 0.000 0.975 15 K HN 0.557 nan 8.250 nan 0.000 0.471 16 P HA 0.116 nan 4.420 nan 0.000 0.275 16 P C 0.422 177.791 177.300 0.115 0.000 1.228 16 P CA -0.402 62.784 63.100 0.143 0.000 0.786 16 P CB 0.430 32.223 31.700 0.154 0.000 0.927 17 F N 1.880 121.845 119.950 0.024 0.000 2.134 17 F HA -0.100 4.355 4.527 -0.121 0.000 0.299 17 F C 0.509 176.137 175.800 -0.286 0.000 1.097 17 F CA 1.328 59.230 58.000 -0.163 0.000 1.264 17 F CB -0.246 38.592 39.000 -0.269 0.000 1.001 17 F HN 0.186 nan 8.300 nan 0.000 0.479 18 Y N 1.471 121.939 120.300 0.279 0.000 2.369 18 Y HA 0.373 4.856 4.550 -0.111 0.000 0.337 18 Y C -2.085 173.867 175.900 0.087 0.000 0.961 18 Y CA -3.546 54.659 58.100 0.175 0.000 1.186 18 Y CB -0.103 38.493 38.460 0.228 0.000 1.139 18 Y HN -0.111 nan 8.280 nan 0.000 0.494 19 P HA 0.027 nan 4.420 nan 0.000 0.269 19 P C -0.032 177.334 177.300 0.111 0.000 1.217 19 P CA -0.137 63.016 63.100 0.088 0.000 0.783 19 P CB 0.786 32.510 31.700 0.040 0.000 0.898 20 I N 1.484 122.092 120.570 0.063 0.000 2.752 20 I HA -0.063 4.037 4.170 -0.117 0.000 0.289 20 I C 1.248 177.408 176.117 0.072 0.000 1.197 20 I CA 0.600 61.932 61.300 0.055 0.000 1.432 20 I CB -0.080 37.923 38.000 0.006 0.000 1.359 20 I HN 0.313 nan 8.210 nan 0.000 0.571 21 E N 4.582 124.845 120.200 0.104 0.000 2.349 21 E HA 0.129 4.409 4.350 -0.117 0.000 0.262 21 E C -0.226 176.424 176.600 0.084 0.000 1.088 21 E CA -0.536 55.929 56.400 0.108 0.000 0.899 21 E CB 0.806 30.600 29.700 0.156 0.000 1.044 21 E HN 0.461 nan 8.360 nan 0.000 0.420 22 E N -0.050 120.189 120.200 0.065 0.000 2.408 22 E HA 0.431 4.711 4.350 -0.117 0.000 0.259 22 E C 0.284 176.922 176.600 0.064 0.000 1.110 22 E CA 0.254 56.682 56.400 0.047 0.000 0.929 22 E CB 0.950 30.666 29.700 0.027 0.000 0.971 22 E HN 0.812 nan 8.360 nan 0.000 0.438 23 G N 0.384 109.215 108.800 0.050 0.000 2.662 23 G HA2 -0.081 3.809 3.960 -0.117 0.000 0.686 23 G HA3 -0.081 3.809 3.960 -0.117 0.000 0.686 23 G C 0.171 175.128 174.900 0.095 0.000 1.271 23 G CA -0.431 44.705 45.100 0.060 0.000 0.816 23 G HN 1.225 nan 8.290 nan 0.000 0.608 24 S N 0.126 115.885 115.700 0.098 0.000 2.617 24 S HA 0.652 5.052 4.470 -0.117 0.000 0.259 24 S C 2.011 176.814 174.600 0.337 0.000 1.301 24 S CA 0.729 59.034 58.200 0.174 0.000 0.984 24 S CB 1.361 64.593 63.200 0.054 0.000 0.954 24 S HN 2.386 nan 8.310 nan 0.000 0.572 25 A N 1.086 124.219 122.820 0.521 0.000 1.972 25 A HA 0.157 4.407 4.320 -0.117 0.000 0.219 25 A C 2.170 180.057 177.584 0.505 0.000 1.169 25 A CA 1.607 53.885 52.037 0.401 0.000 0.635 25 A CB -1.782 17.265 19.000 0.079 0.000 0.810 25 A HN 1.131 nan 8.150 nan 0.000 0.446 26 G N -1.041 108.074 108.800 0.526 0.000 2.404 26 G HA2 -0.141 3.749 3.960 -0.117 0.000 0.215 26 G HA3 -0.141 3.749 3.960 -0.117 0.000 0.215 26 G C 1.577 176.757 174.900 0.467 0.000 1.174 26 G CA 1.581 47.058 45.100 0.627 0.000 0.780 26 G HN 0.408 nan 8.290 nan 0.000 0.537 27 T N 1.001 115.724 114.554 0.280 0.000 2.720 27 T HA -0.145 4.135 4.350 -0.117 0.000 0.268 27 T C 2.492 177.305 174.700 0.189 0.000 1.037 27 T CA 1.662 63.848 62.100 0.144 0.000 1.144 27 T CB -0.219 68.703 68.868 0.091 0.000 0.864 27 T HN 0.386 nan 8.240 nan 0.000 0.444 28 Q N 0.317 120.289 119.800 0.286 0.000 2.050 28 Q HA 0.007 4.277 4.340 -0.117 0.000 0.202 28 Q C 2.482 178.669 176.000 0.312 0.000 0.980 28 Q CA 1.106 57.102 55.803 0.322 0.000 0.840 28 Q CB -0.414 28.578 28.738 0.422 0.000 0.898 28 Q HN 0.449 nan 8.270 nan 0.000 0.424 29 L N 0.415 121.840 121.223 0.336 0.000 2.042 29 L HA -0.211 4.059 4.340 -0.117 0.000 0.210 29 L C 2.762 179.846 176.870 0.357 0.000 1.076 29 L CA 1.043 56.058 54.840 0.290 0.000 0.749 29 L CB -0.385 41.900 42.059 0.377 0.000 0.893 29 L HN 0.193 nan 8.230 nan 0.000 0.432 30 R N 0.709 121.434 120.500 0.375 0.000 2.081 30 R HA -0.206 4.064 4.340 -0.117 0.000 0.235 30 R C 2.244 178.582 176.300 0.063 0.000 1.131 30 R CA 1.760 57.970 56.100 0.182 0.000 0.960 30 R CB -0.268 29.921 30.300 -0.185 0.000 0.856 30 R HN 0.353 nan 8.270 nan 0.000 0.436 31 K N -0.646 119.764 120.400 0.017 0.000 2.009 31 K HA -0.204 4.046 4.320 -0.117 0.000 0.210 31 K C 1.977 178.399 176.600 -0.297 0.000 1.049 31 K CA 1.757 57.954 56.287 -0.150 0.000 0.929 31 K CB -0.296 32.095 32.500 -0.181 0.000 0.714 31 K HN 0.150 nan 8.250 nan 0.000 0.440 32 Y N 0.600 120.791 120.300 -0.181 0.000 2.220 32 Y HA -0.064 4.451 4.550 -0.059 0.000 0.291 32 Y C 2.451 178.089 175.900 -0.436 0.000 1.129 32 Y CA 1.442 59.305 58.100 -0.395 0.000 1.161 32 Y CB -0.120 38.182 38.460 -0.263 0.000 0.997 32 Y HN 0.015 nan 8.280 nan 0.000 0.522 33 M N -0.437 119.219 119.600 0.093 0.000 2.149 33 M HA -0.249 4.161 4.480 -0.117 0.000 0.261 33 M C 2.088 178.439 176.300 0.084 0.000 1.064 33 M CA 1.906 57.345 55.300 0.232 0.000 1.102 33 M CB -0.293 32.555 32.600 0.412 0.000 1.369 33 M HN 0.155 nan 8.290 nan 0.000 0.408 34 E N 0.617 120.816 120.200 -0.001 0.000 2.110 34 E HA -0.202 4.078 4.350 -0.117 0.000 0.193 34 E C 1.963 178.482 176.600 -0.135 0.000 0.988 34 E CA 1.405 57.784 56.400 -0.035 0.000 0.804 34 E CB -0.085 29.581 29.700 -0.057 0.000 0.745 34 E HN 0.306 nan 8.360 nan 0.000 0.458 35 R N -0.998 119.310 120.500 -0.321 0.000 2.080 35 R HA -0.190 4.080 4.340 -0.117 0.000 0.236 35 R C 1.887 178.001 176.300 -0.310 0.000 1.137 35 R CA 1.816 57.674 56.100 -0.404 0.000 0.943 35 R CB -0.394 29.501 30.300 -0.676 0.000 0.846 35 R HN 0.282 nan 8.270 nan 0.000 0.431 36 Y N 0.057 120.227 120.300 -0.217 0.000 2.373 36 Y HA 0.067 4.569 4.550 -0.080 0.000 0.293 36 Y C 2.353 178.175 175.900 -0.130 0.000 1.129 36 Y CA 0.461 58.354 58.100 -0.345 0.000 1.226 36 Y CB -0.805 37.052 38.460 -1.006 0.000 1.000 36 Y HN 0.219 nan 8.280 nan 0.000 0.549 37 A N 0.363 123.254 122.820 0.118 0.000 1.877 37 A HA -0.198 4.052 4.320 -0.117 0.000 0.216 37 A C 2.352 180.004 177.584 0.113 0.000 1.186 37 A CA 2.112 54.263 52.037 0.189 0.000 0.620 37 A CB -0.698 18.415 19.000 0.188 0.000 0.822 37 A HN 0.285 nan 8.150 nan 0.000 0.443 38 K N -0.988 119.442 120.400 0.051 0.000 2.211 38 K HA 0.003 4.253 4.320 -0.117 0.000 0.203 38 K C 1.949 178.572 176.600 0.039 0.000 1.050 38 K CA 1.068 57.374 56.287 0.032 0.000 0.945 38 K CB -0.894 31.602 32.500 -0.006 0.000 0.732 38 K HN 0.553 nan 8.250 nan 0.000 0.451 39 L N 0.056 121.308 121.223 0.048 0.000 2.217 39 L HA 0.192 4.462 4.340 -0.117 0.000 0.211 39 L C 1.329 178.244 176.870 0.076 0.000 1.107 39 L CA 2.048 56.923 54.840 0.059 0.000 0.783 39 L CB -0.422 41.685 42.059 0.080 0.000 0.919 39 L HN 0.495 nan 8.230 nan 0.000 0.442 40 G N -1.343 107.518 108.800 0.102 0.000 2.132 40 G HA2 -0.140 3.750 3.960 -0.117 0.000 0.228 40 G HA3 -0.140 3.750 3.960 -0.117 0.000 0.228 40 G C 0.400 175.385 174.900 0.142 0.000 1.000 40 G CA 0.215 45.385 45.100 0.115 0.000 0.693 40 G HN 0.858 nan 8.290 nan 0.000 0.515 41 A N -0.521 122.409 122.820 0.184 0.000 2.304 41 A HA 0.787 5.037 4.320 -0.117 0.000 0.271 41 A C 0.545 178.329 177.584 0.333 0.000 1.091 41 A CA -0.250 51.918 52.037 0.218 0.000 0.812 41 A CB 0.519 19.608 19.000 0.149 0.000 1.056 41 A HN 0.792 nan 8.150 nan 0.000 0.489 42 I N 1.132 121.842 120.570 0.233 0.000 2.365 42 I HA 0.338 4.438 4.170 -0.117 0.000 0.291 42 I C 1.199 177.307 176.117 -0.016 0.000 1.004 42 I CA -0.113 61.265 61.300 0.130 0.000 1.311 42 I CB 1.692 39.737 38.000 0.074 0.000 1.401 42 I HN 0.773 nan 8.210 nan 0.000 0.491 43 A N 6.355 128.960 122.820 -0.358 0.000 1.901 43 A HA 0.298 4.548 4.320 -0.117 0.000 0.210 43 A C 0.410 177.514 177.584 -0.799 0.000 1.208 43 A CA 0.896 52.336 52.037 -0.995 0.000 0.644 43 A CB 0.158 18.316 19.000 -1.404 0.000 0.863 43 A HN 0.540 nan 8.150 nan 0.000 0.454 44 F N -0.782 118.995 119.950 -0.289 0.000 2.565 44 F HA 0.552 5.008 4.527 -0.120 0.000 0.313 44 F C -0.362 175.419 175.800 -0.031 0.000 1.091 44 F CA -0.349 57.557 58.000 -0.157 0.000 0.915 44 F CB 2.608 41.526 39.000 -0.136 0.000 1.208 44 F HN -0.209 nan 8.300 nan 0.000 0.453 45 T N 2.252 116.871 114.554 0.109 0.000 2.881 45 T HA 0.196 4.476 4.350 -0.117 0.000 0.290 45 T C -0.985 173.715 174.700 -0.001 0.000 1.000 45 T CA -0.875 61.225 62.100 0.001 0.000 0.978 45 T CB 1.329 70.067 68.868 -0.217 0.000 0.997 45 T HN 0.446 nan 8.240 nan 0.000 0.443 46 N N 2.124 120.847 118.700 0.039 0.000 2.401 46 N HA 0.230 4.900 4.740 -0.117 0.000 0.255 46 N C 1.175 176.665 175.510 -0.033 0.000 1.110 46 N CA -0.269 52.798 53.050 0.030 0.000 0.949 46 N CB 1.347 39.873 38.487 0.066 0.000 1.110 46 N HN 0.733 nan 8.380 nan 0.000 0.490 47 A N 3.548 126.319 122.820 -0.081 0.000 1.940 47 A HA -0.149 4.101 4.320 -0.117 0.000 0.219 47 A C 2.027 179.690 177.584 0.132 0.000 1.176 47 A CA 2.156 54.171 52.037 -0.037 0.000 0.631 47 A CB -0.577 18.411 19.000 -0.021 0.000 0.814 47 A HN 0.657 nan 8.150 nan 0.000 0.446 48 V N -2.521 117.423 119.914 0.050 0.000 2.649 48 V HA -0.058 3.992 4.120 -0.117 0.000 0.248 48 V C 2.198 178.327 176.094 0.058 0.000 1.054 48 V CA 2.225 64.552 62.300 0.044 0.000 1.073 48 V CB -1.267 30.544 31.823 -0.019 0.000 0.699 48 V HN 0.642 nan 8.190 nan 0.000 0.463 49 T N -3.393 111.195 114.554 0.056 0.000 3.037 49 T HA 0.389 4.669 4.350 -0.117 0.000 0.252 49 T C 1.819 176.569 174.700 0.084 0.000 1.073 49 T CA 1.030 63.163 62.100 0.054 0.000 1.091 49 T CB 0.280 69.169 68.868 0.034 0.000 0.935 49 T HN 1.598 nan 8.240 nan 0.000 0.488 50 G N 1.094 109.974 108.800 0.132 0.000 2.162 50 G HA2 -0.241 3.649 3.960 -0.117 0.000 0.260 50 G HA3 -0.241 3.649 3.960 -0.117 0.000 0.260 50 G C 0.131 175.095 174.900 0.106 0.000 0.976 50 G CA 0.068 45.278 45.100 0.184 0.000 0.655 50 G HN 0.720 nan 8.290 nan 0.000 0.533 51 V N 1.494 121.443 119.914 0.059 0.000 2.655 51 V HA 0.336 4.386 4.120 -0.117 0.000 0.300 51 V C 0.251 176.358 176.094 0.022 0.000 1.044 51 V CA 0.119 62.427 62.300 0.014 0.000 1.095 51 V CB 1.282 33.099 31.823 -0.011 0.000 0.952 51 V HN 0.305 nan 8.190 nan 0.000 0.485 52 D N 2.959 123.350 120.400 -0.015 0.000 2.248 52 D HA 0.431 5.001 4.640 -0.117 0.000 0.246 52 D C -0.956 175.314 176.300 -0.050 0.000 1.027 52 D CA -0.129 53.886 54.000 0.026 0.000 0.853 52 D CB 1.827 42.653 40.800 0.043 0.000 1.243 52 D HN 0.456 nan 8.370 nan 0.000 0.462 53 Y N 0.603 120.984 120.300 0.135 0.000 2.341 53 Y HA 0.188 4.667 4.550 -0.117 0.000 0.338 53 Y C 1.026 176.999 175.900 0.121 0.000 0.965 53 Y CA -0.724 57.482 58.100 0.176 0.000 1.108 53 Y CB 1.513 40.176 38.460 0.339 0.000 1.180 53 Y HN 0.227 nan 8.280 nan 0.000 0.458 54 S N 1.800 117.661 115.700 0.269 0.000 2.593 54 S HA 0.042 4.442 4.470 -0.117 0.000 0.269 54 S C 0.760 175.505 174.600 0.242 0.000 1.334 54 S CA -0.398 57.934 58.200 0.221 0.000 1.015 54 S CB 0.456 63.780 63.200 0.206 0.000 0.912 54 S HN 0.688 nan 8.310 nan 0.000 0.541 55 Y N 1.284 121.702 120.300 0.197 0.000 2.165 55 Y HA -0.150 4.332 4.550 -0.113 0.000 0.286 55 Y C 2.831 178.874 175.900 0.238 0.000 1.155 55 Y CA 1.987 60.216 58.100 0.216 0.000 1.164 55 Y CB -0.967 37.614 38.460 0.200 0.000 0.978 55 Y HN 0.872 nan 8.280 nan 0.000 0.513 56 A N 0.125 123.150 122.820 0.343 0.000 1.883 56 A HA -0.244 4.006 4.320 -0.117 0.000 0.217 56 A C 2.046 179.773 177.584 0.238 0.000 1.186 56 A CA 2.048 54.235 52.037 0.249 0.000 0.624 56 A CB -0.653 18.458 19.000 0.185 0.000 0.822 56 A HN 0.543 nan 8.150 nan 0.000 0.444 57 E N -1.863 118.493 120.200 0.260 0.000 2.072 57 E HA -0.183 4.097 4.350 -0.117 0.000 0.191 57 E C 1.887 178.634 176.600 0.245 0.000 0.985 57 E CA 1.327 57.883 56.400 0.259 0.000 0.801 57 E CB -0.289 29.615 29.700 0.340 0.000 0.750 57 E HN 0.767 nan 8.360 nan 0.000 0.452 58 Y N 0.722 121.111 120.300 0.149 0.000 2.181 58 Y HA -0.220 4.256 4.550 -0.122 0.000 0.288 58 Y C 2.252 178.198 175.900 0.077 0.000 1.146 58 Y CA 1.071 59.196 58.100 0.040 0.000 1.164 58 Y CB 0.013 38.491 38.460 0.029 0.000 0.982 58 Y HN 0.066 nan 8.280 nan 0.000 0.515 59 L N 0.492 121.905 121.223 0.316 0.000 2.017 59 L HA -0.193 4.077 4.340 -0.117 0.000 0.208 59 L C 2.242 179.237 176.870 0.208 0.000 1.073 59 L CA 2.163 57.184 54.840 0.301 0.000 0.745 59 L CB -0.907 41.340 42.059 0.313 0.000 0.894 59 L HN 0.316 nan 8.230 nan 0.000 0.432 60 E N -0.469 119.826 120.200 0.157 0.000 2.051 60 E HA -0.264 4.016 4.350 -0.117 0.000 0.192 60 E C 2.131 178.766 176.600 0.058 0.000 0.991 60 E CA 1.484 57.951 56.400 0.112 0.000 0.799 60 E CB -0.058 29.705 29.700 0.105 0.000 0.748 60 E HN 0.513 nan 8.360 nan 0.000 0.449 61 K N 0.040 120.439 120.400 -0.002 0.000 2.097 61 K HA -0.072 4.178 4.320 -0.117 0.000 0.206 61 K C 2.367 178.879 176.600 -0.147 0.000 1.049 61 K CA 1.285 57.517 56.287 -0.091 0.000 0.933 61 K CB -0.030 32.353 32.500 -0.195 0.000 0.717 61 K HN 0.017 nan 8.250 nan 0.000 0.442 62 S N 0.799 116.412 115.700 -0.145 0.000 2.368 62 S HA -0.079 4.321 4.470 -0.117 0.000 0.224 62 S C 1.423 175.988 174.600 -0.058 0.000 1.029 62 S CA 0.438 58.533 58.200 -0.175 0.000 0.988 62 S CB -0.154 62.927 63.200 -0.198 0.000 0.838 62 S HN 0.300 nan 8.310 nan 0.000 0.462 66 G N 0.657 109.342 108.800 -0.192 0.000 2.446 66 G HA2 -0.347 3.543 3.960 -0.117 0.000 0.217 66 G HA3 -0.347 3.543 3.960 -0.117 0.000 0.217 66 G C 1.419 176.308 174.900 -0.019 0.000 1.168 66 G CA 1.325 46.363 45.100 -0.103 0.000 0.771 66 G HN 0.322 nan 8.290 nan 0.000 0.551 67 K N 1.132 121.409 120.400 -0.205 0.000 2.057 67 K HA 0.102 4.351 4.320 -0.117 0.000 0.207 67 K C 2.701 179.230 176.600 -0.117 0.000 1.049 67 K CA 1.633 57.858 56.287 -0.103 0.000 0.931 67 K CB -0.750 31.465 32.500 -0.475 0.000 0.714 67 K HN 0.192 nan 8.250 nan 0.000 0.440 68 A N 0.616 123.351 122.820 -0.141 0.000 1.908 68 A HA -0.130 4.120 4.320 -0.117 0.000 0.218 68 A C 2.224 179.843 177.584 0.058 0.000 1.181 68 A CA 1.753 53.727 52.037 -0.106 0.000 0.627 68 A CB -0.726 18.215 19.000 -0.098 0.000 0.818 68 A HN 0.336 nan 8.150 nan 0.000 0.445 69 L N -1.040 120.280 121.223 0.162 0.000 2.093 69 L HA -0.232 4.038 4.340 -0.117 0.000 0.208 69 L C 2.874 179.869 176.870 0.209 0.000 1.085 69 L CA 1.418 56.389 54.840 0.218 0.000 0.755 69 L CB -0.549 41.605 42.059 0.159 0.000 0.904 69 L HN 0.491 nan 8.230 nan 0.000 0.435 70 Q N -0.282 119.614 119.800 0.159 0.000 2.046 70 Q HA -0.164 4.106 4.340 -0.117 0.000 0.200 70 Q C 1.980 178.049 176.000 0.116 0.000 0.975 70 Q CA 1.351 57.241 55.803 0.144 0.000 0.836 70 Q CB -0.138 28.688 28.738 0.146 0.000 0.896 70 Q HN 0.436 nan 8.270 nan 0.000 0.428 71 N N 0.096 118.837 118.700 0.068 0.000 2.223 71 N HA -0.172 4.498 4.740 -0.117 0.000 0.185 71 N C 1.360 176.908 175.510 0.064 0.000 1.016 71 N CA 0.935 54.001 53.050 0.025 0.000 0.863 71 N CB -0.269 38.185 38.487 -0.054 0.000 0.983 71 N HN 0.324 nan 8.380 nan 0.000 0.429 72 Y N 0.121 120.411 120.300 -0.016 0.000 2.352 72 Y HA 0.012 4.492 4.550 -0.117 0.000 0.292 72 Y C 1.474 177.399 175.900 0.041 0.000 1.136 72 Y CA 1.436 59.548 58.100 0.021 0.000 1.227 72 Y CB -0.035 38.504 38.460 0.132 0.000 0.991 72 Y HN 0.158 nan 8.280 nan 0.000 0.545 73 G N -0.429 108.499 108.800 0.212 0.000 2.205 73 G HA2 -0.189 3.701 3.960 -0.117 0.000 0.180 73 G HA3 -0.189 3.701 3.960 -0.117 0.000 0.180 73 G C -0.163 174.844 174.900 0.178 0.000 1.004 73 G CA -0.039 45.135 45.100 0.123 0.000 0.670 73 G HN 0.223 nan 8.290 nan 0.000 0.496 74 L N 1.656 123.036 121.223 0.262 0.000 2.453 74 L HA 0.505 4.775 4.340 -0.117 0.000 0.272 74 L C 1.289 178.240 176.870 0.135 0.000 1.182 74 L CA -0.409 54.548 54.840 0.195 0.000 0.858 74 L CB 1.001 43.169 42.059 0.182 0.000 1.120 74 L HN 0.239 nan 8.230 nan 0.000 0.474 75 V N 1.257 121.234 119.914 0.105 0.000 3.093 75 V HA 0.483 4.533 4.120 -0.117 0.000 0.320 75 V C 0.340 176.482 176.094 0.079 0.000 1.093 75 V CA -1.035 61.314 62.300 0.082 0.000 1.016 75 V CB 1.776 33.637 31.823 0.063 0.000 1.096 75 V HN 0.383 nan 8.190 nan 0.000 0.452 76 V N 2.086 122.040 119.914 0.067 0.000 2.720 76 V HA 0.121 4.171 4.120 -0.117 0.000 0.307 76 V C 1.161 177.290 176.094 0.058 0.000 1.071 76 V CA 1.752 64.090 62.300 0.063 0.000 1.199 76 V CB -0.280 31.569 31.823 0.042 0.000 0.900 76 V HN 1.282 nan 8.190 nan 0.000 0.494 77 D N 2.144 122.583 120.400 0.066 0.000 3.077 77 D HA -0.133 4.437 4.640 -0.117 0.000 0.212 77 D C 0.797 177.132 176.300 0.059 0.000 1.125 77 D CA 1.297 55.333 54.000 0.061 0.000 0.970 77 D CB -1.070 39.759 40.800 0.048 0.000 1.110 77 D HN 0.937 nan 8.370 nan 0.000 0.419 78 G N -0.431 108.408 108.800 0.066 0.000 2.631 78 G HA2 0.528 4.418 3.960 -0.117 0.000 0.271 78 G HA3 0.528 4.418 3.960 -0.117 0.000 0.271 78 G C -0.095 174.839 174.900 0.056 0.000 1.302 78 G CA -0.307 44.832 45.100 0.064 0.000 1.002 78 G HN 0.138 nan 8.290 nan 0.000 0.519 79 R N -0.734 119.794 120.500 0.047 0.000 2.564 79 R HA 0.427 4.697 4.340 -0.117 0.000 0.284 79 R C -0.421 175.888 176.300 0.015 0.000 1.031 79 R CA -0.517 55.601 56.100 0.030 0.000 0.904 79 R CB 1.514 31.829 30.300 0.024 0.000 1.199 79 R HN 0.712 nan 8.270 nan 0.000 0.443 80 I N -1.740 118.834 120.570 0.007 0.000 3.108 80 I HA 0.976 5.076 4.170 -0.117 0.000 0.312 80 I C -0.743 175.367 176.117 -0.013 0.000 1.095 80 I CA -1.164 60.137 61.300 0.002 0.000 1.000 80 I CB 2.574 40.610 38.000 0.060 0.000 1.229 80 I HN 0.560 nan 8.210 nan 0.000 0.454 81 A N 2.630 125.442 122.820 -0.013 0.000 2.527 81 A HA 0.891 5.141 4.320 -0.117 0.000 0.293 81 A C -1.437 176.112 177.584 -0.059 0.000 1.117 81 A CA -0.657 51.349 52.037 -0.052 0.000 0.723 81 A CB 1.689 20.648 19.000 -0.068 0.000 1.313 81 A HN 0.641 nan 8.150 nan 0.000 0.411 82 L N -0.202 120.930 121.223 -0.151 0.000 2.342 82 L HA 0.709 4.979 4.340 -0.117 0.000 0.271 82 L C -0.432 176.328 176.870 -0.184 0.000 1.008 82 L CA -0.340 54.365 54.840 -0.224 0.000 0.818 82 L CB 1.987 43.726 42.059 -0.534 0.000 1.296 82 L HN 0.720 nan 8.230 nan 0.000 0.427 83 C N 1.704 120.901 119.300 -0.171 0.000 2.547 83 C HA 0.815 5.205 4.460 -0.117 0.000 0.327 83 C C -0.540 174.387 174.990 -0.104 0.000 1.076 83 C CA -0.205 58.710 59.018 -0.172 0.000 1.390 83 C CB -0.171 27.454 27.740 -0.192 0.000 1.918 83 C HN 0.791 nan 8.230 nan 0.000 0.438 84 S N 4.455 120.152 115.700 -0.006 0.000 2.548 84 S HA 0.443 4.843 4.470 -0.117 0.000 0.278 84 S C -0.780 173.895 174.600 0.125 0.000 1.150 84 S CA -0.419 57.828 58.200 0.078 0.000 0.907 84 S CB 1.194 64.483 63.200 0.148 0.000 1.108 84 S HN 0.924 nan 8.310 nan 0.000 0.459 85 E N 3.168 123.387 120.200 0.031 0.000 2.428 85 E HA 0.083 4.363 4.350 -0.117 0.000 0.257 85 E C -0.502 176.084 176.600 -0.023 0.000 1.197 85 E CA -0.229 56.161 56.400 -0.017 0.000 0.974 85 E CB 0.005 29.681 29.700 -0.041 0.000 0.976 85 E HN 0.550 nan 8.360 nan 0.000 0.463 86 N N -0.122 118.466 118.700 -0.186 0.000 2.412 86 N HA 0.078 4.748 4.740 -0.117 0.000 0.258 86 N C -0.401 175.072 175.510 -0.061 0.000 1.236 86 N CA 0.171 53.029 53.050 -0.319 0.000 0.882 86 N CB -0.120 37.930 38.487 -0.729 0.000 1.066 86 N HN 0.616 nan 8.380 nan 0.000 0.465 87 C N 0.646 120.045 119.300 0.165 0.000 3.239 87 C HA 0.427 4.817 4.460 -0.117 0.000 0.317 87 C C 1.377 176.534 174.990 0.278 0.000 1.310 87 C CA -0.899 58.223 59.018 0.173 0.000 1.371 87 C CB 1.600 29.409 27.740 0.116 0.000 1.714 87 C HN 0.786 nan 8.230 nan 0.000 0.473 88 E N 0.792 121.118 120.200 0.209 0.000 2.268 88 E HA -0.186 4.094 4.350 -0.117 0.000 0.195 88 E C 0.856 177.410 176.600 -0.076 0.000 0.995 88 E CA 1.692 58.179 56.400 0.146 0.000 0.836 88 E CB -0.243 29.650 29.700 0.323 0.000 0.763 88 E HN 0.864 nan 8.360 nan 0.000 0.491 89 E N 0.167 120.349 120.200 -0.031 0.000 2.481 89 E HA 0.047 4.327 4.350 -0.117 0.000 0.195 89 E C 1.236 177.705 176.600 -0.218 0.000 1.047 89 E CA 0.032 56.297 56.400 -0.225 0.000 0.867 89 E CB -0.490 29.110 29.700 -0.167 0.000 0.858 89 E HN 0.266 nan 8.360 nan 0.000 0.513 90 F N -0.181 119.614 119.950 -0.258 0.000 2.154 90 F HA -0.213 4.244 4.527 -0.118 0.000 0.301 90 F C 1.157 176.603 175.800 -0.590 0.000 1.087 90 F CA 1.393 59.158 58.000 -0.391 0.000 1.274 90 F CB 0.018 38.804 39.000 -0.356 0.000 1.009 90 F HN 0.037 nan 8.300 nan 0.000 0.485 91 F N -0.437 119.419 119.950 -0.157 0.000 2.797 91 F HA 0.079 4.537 4.527 -0.116 0.000 0.302 91 F C 1.905 177.565 175.800 -0.234 0.000 1.130 91 F CA 0.173 58.093 58.000 -0.132 0.000 1.387 91 F CB -0.549 38.428 39.000 -0.038 0.000 1.107 91 F HN -0.067 nan 8.300 nan 0.000 0.577 92 I N 0.921 121.271 120.570 -0.367 0.000 2.142 92 I HA -0.212 3.888 4.170 -0.117 0.000 0.240 92 I C -0.465 175.328 176.117 -0.539 0.000 1.078 92 I CA 1.390 62.348 61.300 -0.570 0.000 1.343 92 I CB -1.617 35.939 38.000 -0.739 0.000 1.046 92 I HN 0.009 nan 8.210 nan 0.000 0.405 93 P HA -0.078 nan 4.420 nan 0.000 0.219 93 P C 1.927 178.926 177.300 -0.502 0.000 1.150 93 P CA 0.961 63.594 63.100 -0.779 0.000 0.814 93 P CB 0.039 31.039 31.700 -1.166 0.000 0.787 94 V N -0.110 119.555 119.914 -0.415 0.000 2.261 94 V HA -0.242 3.808 4.120 -0.117 0.000 0.246 94 V C 2.340 178.320 176.094 -0.191 0.000 1.047 94 V CA 1.776 63.932 62.300 -0.240 0.000 1.015 94 V CB -1.080 30.671 31.823 -0.120 0.000 0.642 94 V HN 0.045 nan 8.190 nan 0.000 0.446 95 I N 0.332 120.765 120.570 -0.230 0.000 2.252 95 I HA -0.197 3.902 4.170 -0.117 0.000 0.245 95 I C 2.687 178.403 176.117 -0.670 0.000 1.102 95 I CA 1.331 62.381 61.300 -0.416 0.000 1.385 95 I CB -0.641 37.121 38.000 -0.397 0.000 1.064 95 I HN 0.277 nan 8.210 nan 0.000 0.414 96 A N 1.129 123.652 122.820 -0.496 0.000 1.883 96 A HA -0.182 4.068 4.320 -0.117 0.000 0.217 96 A C 2.453 179.984 177.584 -0.089 0.000 1.186 96 A CA 2.130 53.986 52.037 -0.302 0.000 0.624 96 A CB -1.541 17.293 19.000 -0.277 0.000 0.822 96 A HN 0.464 nan 8.150 nan 0.000 0.444 97 G N -0.290 108.439 108.800 -0.118 0.000 2.440 97 G HA2 -0.177 3.712 3.960 -0.117 0.000 0.218 97 G HA3 -0.177 3.712 3.960 -0.117 0.000 0.218 97 G C 1.553 176.516 174.900 0.104 0.000 1.154 97 G CA 1.061 46.158 45.100 -0.005 0.000 0.767 97 G HN 0.445 nan 8.290 nan 0.000 0.552 98 L N -0.452 120.813 121.223 0.070 0.000 2.083 98 L HA -0.015 4.255 4.340 -0.117 0.000 0.209 98 L C 2.666 179.805 176.870 0.449 0.000 1.083 98 L CA 0.532 55.503 54.840 0.217 0.000 0.752 98 L CB -0.407 41.735 42.059 0.137 0.000 0.899 98 L HN 0.063 nan 8.230 nan 0.000 0.433 99 F N 0.320 120.411 119.950 0.236 0.000 2.216 99 F HA -0.133 4.340 4.527 -0.090 0.000 0.300 99 F C 2.181 178.152 175.800 0.284 0.000 1.085 99 F CA 1.093 59.273 58.000 0.299 0.000 1.326 99 F CB -0.461 38.781 39.000 0.403 0.000 1.027 99 F HN 0.141 nan 8.300 nan 0.000 0.497 100 I N -4.019 116.813 120.570 0.435 0.000 4.082 100 I HA 0.506 4.606 4.170 -0.117 0.000 0.337 100 I C 1.317 177.552 176.117 0.197 0.000 1.352 100 I CA 0.635 62.118 61.300 0.306 0.000 1.097 100 I CB 0.088 38.279 38.000 0.318 0.000 1.048 100 I HN 0.100 nan 8.210 nan 0.000 0.393 101 G N 1.998 110.925 108.800 0.211 0.000 2.160 101 G HA2 -0.195 3.695 3.960 -0.117 0.000 0.244 101 G HA3 -0.195 3.695 3.960 -0.117 0.000 0.244 101 G C -0.079 174.910 174.900 0.150 0.000 1.022 101 G CA 0.183 45.384 45.100 0.169 0.000 0.741 101 G HN 0.313 nan 8.290 nan 0.000 0.508 102 V N 0.813 120.814 119.914 0.145 0.000 2.370 102 V HA 0.699 4.749 4.120 -0.117 0.000 0.283 102 V C 1.270 177.415 176.094 0.085 0.000 1.023 102 V CA -0.127 62.235 62.300 0.103 0.000 0.857 102 V CB 1.470 33.346 31.823 0.089 0.000 0.985 102 V HN 0.763 nan 8.190 nan 0.000 0.443 103 G N 4.153 112.998 108.800 0.075 0.000 2.432 103 G HA2 0.394 4.284 3.960 -0.117 0.000 0.239 103 G HA3 0.394 4.284 3.960 -0.117 0.000 0.239 103 G C -0.524 174.390 174.900 0.023 0.000 1.291 103 G CA -0.057 45.077 45.100 0.056 0.000 0.863 103 G HN 0.583 nan 8.290 nan 0.000 0.560 104 V N 1.431 121.348 119.914 0.004 0.000 2.448 104 V HA 0.643 4.693 4.120 -0.117 0.000 0.295 104 V C 0.338 176.422 176.094 -0.016 0.000 1.025 104 V CA -0.760 61.520 62.300 -0.032 0.000 0.859 104 V CB 1.616 33.389 31.823 -0.084 0.000 0.988 104 V HN 1.067 nan 8.190 nan 0.000 0.431 105 A N 7.152 129.961 122.820 -0.019 0.000 2.394 105 A HA 0.810 5.060 4.320 -0.117 0.000 0.333 105 A C -2.781 174.799 177.584 -0.006 0.000 1.397 105 A CA -1.614 50.429 52.037 0.009 0.000 0.884 105 A CB 0.463 19.472 19.000 0.015 0.000 1.147 105 A HN 0.598 nan 8.150 nan 0.000 0.505 106 P HA 0.432 nan 4.420 nan 0.000 0.285 106 P C 0.038 177.416 177.300 0.129 0.000 1.259 106 P CA 0.119 63.269 63.100 0.083 0.000 0.794 106 P CB 1.546 33.374 31.700 0.212 0.000 0.940 107 T N -0.213 114.326 114.554 -0.025 0.000 2.865 107 T HA 0.486 4.766 4.350 -0.117 0.000 0.294 107 T C -0.813 173.606 174.700 -0.468 0.000 1.119 107 T CA -0.869 60.976 62.100 -0.425 0.000 1.007 107 T CB 1.449 69.851 68.868 -0.777 0.000 1.225 107 T HN 0.193 nan 8.240 nan 0.000 0.515 108 N N 0.320 118.452 118.700 -0.947 0.000 2.370 108 N HA 0.180 4.850 4.740 -0.117 0.000 0.303 108 N C 0.859 176.170 175.510 -0.332 0.000 1.103 108 N CA -0.474 52.290 53.050 -0.476 0.000 0.848 108 N CB 2.217 40.404 38.487 -0.500 0.000 1.235 108 N HN 0.902 nan 8.380 nan 0.000 0.496 109 E N 2.868 122.980 120.200 -0.146 0.000 2.209 109 E HA -0.168 4.112 4.350 -0.117 0.000 0.196 109 E C 1.402 177.991 176.600 -0.018 0.000 0.993 109 E CA 0.851 57.199 56.400 -0.085 0.000 0.819 109 E CB 0.067 29.736 29.700 -0.052 0.000 0.745 109 E HN 0.720 nan 8.360 nan 0.000 0.477 110 I N 0.806 121.387 120.570 0.019 0.000 3.291 110 I HA -0.149 3.951 4.170 -0.117 0.000 0.279 110 I C 0.021 176.230 176.117 0.154 0.000 1.294 110 I CA -0.029 61.314 61.300 0.071 0.000 1.428 110 I CB 0.016 38.053 38.000 0.061 0.000 1.070 110 I HN -0.093 nan 8.210 nan 0.000 0.478 111 Y N 1.818 122.079 120.300 -0.064 0.000 2.702 111 Y HA -0.014 4.466 4.550 -0.117 0.000 0.336 111 Y C 1.552 177.441 175.900 -0.018 0.000 1.235 111 Y CA -0.549 57.528 58.100 -0.039 0.000 1.492 111 Y CB -0.110 38.324 38.460 -0.043 0.000 1.308 111 Y HN 0.135 nan 8.280 nan 0.000 0.589 112 T N 0.130 114.754 114.554 0.118 0.000 2.802 112 T HA 0.146 4.426 4.350 -0.117 0.000 0.305 112 T C 1.403 176.161 174.700 0.097 0.000 1.053 112 T CA -0.634 61.511 62.100 0.076 0.000 1.058 112 T CB 0.536 69.423 68.868 0.032 0.000 0.988 112 T HN 0.643 nan 8.240 nan 0.000 0.539 113 L N 0.569 121.831 121.223 0.065 0.000 2.083 113 L HA -0.088 4.182 4.340 -0.117 0.000 0.209 113 L C 3.304 180.216 176.870 0.070 0.000 1.083 113 L CA 1.387 56.264 54.840 0.062 0.000 0.752 113 L CB -0.411 41.671 42.059 0.039 0.000 0.899 113 L HN 0.727 nan 8.230 nan 0.000 0.433 114 R N -0.185 120.347 120.500 0.053 0.000 2.081 114 R HA -0.176 4.094 4.340 -0.117 0.000 0.235 114 R C 2.148 178.492 176.300 0.074 0.000 1.131 114 R CA 1.497 57.626 56.100 0.048 0.000 0.960 114 R CB -0.264 30.044 30.300 0.013 0.000 0.856 114 R HN 0.470 nan 8.270 nan 0.000 0.436 115 E N 0.505 120.745 120.200 0.067 0.000 2.051 115 E HA -0.197 4.083 4.350 -0.117 0.000 0.192 115 E C 1.920 178.665 176.600 0.242 0.000 0.991 115 E CA 0.947 57.394 56.400 0.078 0.000 0.799 115 E CB -0.077 29.578 29.700 -0.074 0.000 0.748 115 E HN 0.083 nan 8.360 nan 0.000 0.449 116 L N 0.492 121.885 121.223 0.284 0.000 2.056 116 L HA -0.094 4.176 4.340 -0.117 0.000 0.207 116 L C 2.271 179.228 176.870 0.145 0.000 1.078 116 L CA 1.124 56.120 54.840 0.260 0.000 0.749 116 L CB -0.295 41.847 42.059 0.138 0.000 0.901 116 L HN -0.000 nan 8.230 nan 0.000 0.433 117 V N -0.732 119.253 119.914 0.119 0.000 2.407 117 V HA -0.317 3.733 4.120 -0.117 0.000 0.248 117 V C 2.584 178.741 176.094 0.106 0.000 1.055 117 V CA 2.090 64.442 62.300 0.087 0.000 1.049 117 V CB -0.636 31.230 31.823 0.072 0.000 0.662 117 V HN 0.680 nan 8.190 nan 0.000 0.455 118 H N -0.941 118.161 119.070 0.053 0.000 2.326 118 H HA -0.119 4.367 4.556 -0.117 0.000 0.301 118 H C 2.606 177.971 175.328 0.061 0.000 1.081 118 H CA 1.849 57.923 56.048 0.044 0.000 1.334 118 H CB 0.003 29.784 29.762 0.031 0.000 1.385 118 H HN 0.521 nan 8.280 nan 0.000 0.504 119 S N 0.195 115.996 115.700 0.167 0.000 2.353 119 S HA -0.105 4.295 4.470 -0.117 0.000 0.222 119 S C 2.396 177.027 174.600 0.051 0.000 1.035 119 S CA 1.247 59.534 58.200 0.144 0.000 1.025 119 S CB -0.387 62.996 63.200 0.304 0.000 0.902 119 S HN 0.408 nan 8.310 nan 0.000 0.440 120 L N 0.753 122.001 121.223 0.041 0.000 2.217 120 L HA 0.069 4.339 4.340 -0.117 0.000 0.211 120 L C 2.780 179.636 176.870 -0.023 0.000 1.107 120 L CA 0.912 55.752 54.840 0.001 0.000 0.783 120 L CB -0.991 41.060 42.059 -0.014 0.000 0.919 120 L HN 0.494 nan 8.230 nan 0.000 0.442 121 G N 0.329 109.103 108.800 -0.044 0.000 2.448 121 G HA2 -0.178 3.712 3.960 -0.117 0.000 0.219 121 G HA3 -0.178 3.712 3.960 -0.117 0.000 0.219 121 G C 1.587 176.430 174.900 -0.096 0.000 1.127 121 G CA 0.470 45.526 45.100 -0.072 0.000 0.766 121 G HN 0.275 nan 8.290 nan 0.000 0.552 122 I N 1.292 121.789 120.570 -0.121 0.000 2.339 122 I HA -0.102 3.998 4.170 -0.117 0.000 0.245 122 I C 3.016 179.117 176.117 -0.026 0.000 1.096 122 I CA 1.370 62.616 61.300 -0.091 0.000 1.408 122 I CB -0.054 37.886 38.000 -0.100 0.000 1.092 122 I HN 0.290 nan 8.210 nan 0.000 0.423 123 S N 0.089 115.785 115.700 -0.007 0.000 2.470 123 S HA -0.024 4.376 4.470 -0.117 0.000 0.225 123 S C 0.840 175.443 174.600 0.005 0.000 1.006 123 S CA -0.055 58.152 58.200 0.011 0.000 0.934 123 S CB -0.249 62.964 63.200 0.023 0.000 0.778 123 S HN 0.324 nan 8.310 nan 0.000 0.517 124 K N 1.640 122.036 120.400 -0.006 0.000 3.653 124 K HA -0.096 4.154 4.320 -0.117 0.000 0.275 124 K C -2.759 173.840 176.600 -0.001 0.000 0.962 124 K CA 0.488 56.772 56.287 -0.004 0.000 0.773 124 K CB -1.601 30.900 32.500 0.001 0.000 1.463 124 K HN 0.490 nan 8.250 nan 0.000 0.450 125 P HA 0.023 nan 4.420 nan 0.000 0.275 125 P C 0.482 177.770 177.300 -0.021 0.000 1.227 125 P CA -0.045 63.043 63.100 -0.020 0.000 0.781 125 P CB 1.248 32.922 31.700 -0.042 0.000 0.906 126 T N 2.130 116.678 114.554 -0.009 0.000 2.857 126 T HA 0.083 4.363 4.350 -0.117 0.000 0.266 126 T C 1.056 175.723 174.700 -0.055 0.000 1.048 126 T CA 1.101 63.209 62.100 0.013 0.000 1.139 126 T CB -0.204 68.713 68.868 0.080 0.000 0.874 126 T HN 0.389 nan 8.240 nan 0.000 0.455 127 I N 1.172 121.648 120.570 -0.157 0.000 2.545 127 I HA 0.432 4.532 4.170 -0.117 0.000 0.292 127 I C -1.125 174.790 176.117 -0.336 0.000 1.040 127 I CA -1.092 60.000 61.300 -0.347 0.000 1.068 127 I CB 2.652 40.285 38.000 -0.612 0.000 1.251 127 I HN -0.210 nan 8.210 nan 0.000 0.424 128 V N 5.773 125.443 119.914 -0.407 0.000 2.417 128 V HA 0.363 4.413 4.120 -0.117 0.000 0.291 128 V C -0.625 175.144 176.094 -0.542 0.000 1.024 128 V CA -0.522 61.578 62.300 -0.334 0.000 0.861 128 V CB 1.444 33.131 31.823 -0.227 0.000 0.985 128 V HN 0.373 nan 8.190 nan 0.000 0.436 129 F N 3.138 122.906 119.950 -0.303 0.000 2.368 129 F HA 0.436 4.895 4.527 -0.113 0.000 0.362 129 F C 0.855 176.488 175.800 -0.280 0.000 1.137 129 F CA 0.245 58.055 58.000 -0.318 0.000 1.161 129 F CB 1.316 40.093 39.000 -0.372 0.000 1.265 129 F HN 0.453 nan 8.300 nan 0.000 0.530 130 S N 2.400 118.003 115.700 -0.161 0.000 2.509 130 S HA 0.534 4.934 4.470 -0.117 0.000 0.297 130 S C 0.045 174.572 174.600 -0.122 0.000 1.118 130 S CA -0.827 57.281 58.200 -0.153 0.000 1.074 130 S CB 0.712 63.793 63.200 -0.199 0.000 1.038 130 S HN 0.643 nan 8.310 nan 0.000 0.498 131 S N 4.107 119.746 115.700 -0.101 0.000 2.589 131 S HA 0.274 4.674 4.470 -0.117 0.000 0.265 131 S C 1.114 175.636 174.600 -0.130 0.000 1.342 131 S CA -0.398 57.743 58.200 -0.099 0.000 1.005 131 S CB 0.385 63.547 63.200 -0.063 0.000 0.909 131 S HN 0.828 nan 8.310 nan 0.000 0.555 132 K N 0.958 121.235 120.400 -0.206 0.000 2.044 132 K HA -0.189 4.060 4.320 -0.117 0.000 0.210 132 K C 2.195 178.749 176.600 -0.078 0.000 1.049 132 K CA 1.841 57.959 56.287 -0.281 0.000 0.927 132 K CB -0.288 31.852 32.500 -0.600 0.000 0.713 132 K HN 0.678 nan 8.250 nan 0.000 0.443 133 K N 0.229 120.583 120.400 -0.076 0.000 2.097 133 K HA -0.121 4.129 4.320 -0.117 0.000 0.206 133 K C 2.007 178.590 176.600 -0.028 0.000 1.049 133 K CA 1.517 57.784 56.287 -0.032 0.000 0.933 133 K CB -0.127 32.351 32.500 -0.036 0.000 0.717 133 K HN 0.269 nan 8.250 nan 0.000 0.442 134 G N 0.820 109.589 108.800 -0.053 0.000 2.712 134 G HA2 -0.131 3.759 3.960 -0.117 0.000 0.212 134 G HA3 -0.131 3.759 3.960 -0.117 0.000 0.212 134 G C 1.243 176.097 174.900 -0.077 0.000 1.142 134 G CA 0.029 45.090 45.100 -0.066 0.000 0.789 134 G HN 0.232 nan 8.290 nan 0.000 0.535 135 L N 1.073 122.256 121.223 -0.068 0.000 2.012 135 L HA -0.090 4.180 4.340 -0.117 0.000 0.210 135 L C 2.047 178.859 176.870 -0.098 0.000 1.073 135 L CA 2.132 56.905 54.840 -0.112 0.000 0.748 135 L CB -0.435 41.587 42.059 -0.060 0.000 0.891 135 L HN 0.065 nan 8.230 nan 0.000 0.431 136 D N -0.368 120.008 120.400 -0.039 0.000 2.149 136 D HA -0.192 4.378 4.640 -0.117 0.000 0.198 136 D C 2.196 178.476 176.300 -0.032 0.000 0.990 136 D CA 1.310 55.294 54.000 -0.025 0.000 0.839 136 D CB -0.034 40.765 40.800 -0.001 0.000 0.948 136 D HN 0.430 nan 8.370 nan 0.000 0.460 137 K N 0.195 120.574 120.400 -0.036 0.000 2.057 137 K HA -0.047 4.202 4.320 -0.117 0.000 0.206 137 K C 2.186 178.756 176.600 -0.049 0.000 1.050 137 K CA 0.496 56.765 56.287 -0.031 0.000 0.935 137 K CB 0.015 32.499 32.500 -0.027 0.000 0.715 137 K HN -0.006 nan 8.250 nan 0.000 0.439 138 V N 1.885 121.748 119.914 -0.084 0.000 2.343 138 V HA -0.248 3.802 4.120 -0.117 0.000 0.247 138 V C 2.173 178.214 176.094 -0.089 0.000 1.051 138 V CA 1.615 63.852 62.300 -0.105 0.000 1.036 138 V CB -0.426 31.302 31.823 -0.158 0.000 0.654 138 V HN 0.272 nan 8.190 nan 0.000 0.451 139 I N 0.048 120.562 120.570 -0.093 0.000 2.208 139 I HA -0.259 3.841 4.170 -0.117 0.000 0.245 139 I C 2.561 178.669 176.117 -0.015 0.000 1.097 139 I CA 1.932 63.205 61.300 -0.045 0.000 1.363 139 I CB -0.682 37.304 38.000 -0.023 0.000 1.051 139 I HN 0.316 nan 8.210 nan 0.000 0.413 140 T N 0.381 114.926 114.554 -0.015 0.000 2.708 140 T HA -0.130 4.150 4.350 -0.117 0.000 0.266 140 T C 2.019 176.719 174.700 -0.001 0.000 1.037 140 T CA 1.280 63.379 62.100 -0.002 0.000 1.146 140 T CB -0.275 68.594 68.868 0.002 0.000 0.865 140 T HN 0.100 nan 8.240 nan 0.000 0.435 141 V N 1.607 121.515 119.914 -0.009 0.000 2.407 141 V HA -0.212 3.838 4.120 -0.117 0.000 0.248 141 V C 2.619 178.710 176.094 -0.006 0.000 1.055 141 V CA 1.813 64.111 62.300 -0.004 0.000 1.049 141 V CB -0.677 31.139 31.823 -0.011 0.000 0.662 141 V HN 0.528 nan 8.190 nan 0.000 0.455 142 Q N -0.000 119.791 119.800 -0.014 0.000 2.234 142 Q HA -0.263 4.007 4.340 -0.117 0.000 0.206 142 Q C 2.170 178.172 176.000 0.004 0.000 0.980 142 Q CA 1.574 57.373 55.803 -0.007 0.000 0.869 142 Q CB -0.056 28.678 28.738 -0.006 0.000 0.912 142 Q HN 0.626 nan 8.270 nan 0.000 0.436 143 K N -0.900 119.505 120.400 0.007 0.000 2.209 143 K HA -0.080 4.170 4.320 -0.117 0.000 0.204 143 K C 1.817 178.423 176.600 0.010 0.000 1.048 143 K CA 1.583 57.877 56.287 0.011 0.000 0.940 143 K CB 0.147 32.654 32.500 0.012 0.000 0.729 143 K HN 0.176 nan 8.250 nan 0.000 0.451 144 T N 0.252 114.812 114.554 0.010 0.000 3.004 144 T HA 0.034 4.314 4.350 -0.117 0.000 0.243 144 T C 0.749 175.453 174.700 0.007 0.000 1.020 144 T CA 0.287 62.394 62.100 0.011 0.000 1.145 144 T CB 0.387 69.265 68.868 0.017 0.000 0.876 144 T HN -0.156 nan 8.240 nan 0.000 0.449 145 V N 4.217 124.133 119.914 0.003 0.000 2.162 145 V HA 0.129 4.179 4.120 -0.117 0.000 0.255 145 V C 1.754 177.847 176.094 -0.001 0.000 1.304 145 V CA 0.158 62.457 62.300 -0.002 0.000 1.198 145 V CB -0.704 31.114 31.823 -0.009 0.000 1.333 145 V HN 0.640 nan 8.190 nan 0.000 0.493 146 T N -1.436 113.120 114.554 0.004 0.000 3.113 146 T HA -0.139 4.141 4.350 -0.117 0.000 0.263 146 T C 1.693 176.398 174.700 0.009 0.000 1.143 146 T CA 1.092 63.196 62.100 0.007 0.000 1.090 146 T CB -0.367 68.506 68.868 0.008 0.000 0.922 146 T HN 0.669 nan 8.240 nan 0.000 0.521 147 T N 0.176 114.735 114.554 0.007 0.000 3.118 147 T HA 0.279 4.559 4.350 -0.117 0.000 0.260 147 T C 0.795 175.503 174.700 0.013 0.000 1.139 147 T CA -0.263 61.844 62.100 0.012 0.000 1.085 147 T CB -0.800 68.075 68.868 0.011 0.000 0.934 147 T HN 0.479 nan 8.240 nan 0.000 0.518 148 I N 2.461 123.033 120.570 0.002 0.000 2.578 148 I HA 0.135 4.235 4.170 -0.117 0.000 0.286 148 I C 1.604 177.727 176.117 0.011 0.000 1.126 148 I CA -0.118 61.177 61.300 -0.008 0.000 1.380 148 I CB 0.820 38.801 38.000 -0.032 0.000 1.408 148 I HN 0.134 nan 8.210 nan 0.000 0.532 149 K N 4.002 124.422 120.400 0.033 0.000 2.098 149 K HA 0.066 4.316 4.320 -0.117 0.000 0.203 149 K C 0.118 176.763 176.600 0.076 0.000 1.051 149 K CA 0.992 57.322 56.287 0.072 0.000 0.957 149 K CB 0.422 33.005 32.500 0.139 0.000 0.738 149 K HN 0.622 nan 8.250 nan 0.000 0.447 150 T N 0.513 115.085 114.554 0.029 0.000 2.952 150 T HA 0.462 4.742 4.350 -0.117 0.000 0.305 150 T C -0.946 173.663 174.700 -0.151 0.000 1.064 150 T CA -0.660 61.440 62.100 -0.000 0.000 1.008 150 T CB 1.856 70.748 68.868 0.040 0.000 1.078 150 T HN 0.015 nan 8.240 nan 0.000 0.459 151 I N 2.439 122.953 120.570 -0.092 0.000 2.406 151 I HA 0.575 4.675 4.170 -0.117 0.000 0.290 151 I C -0.691 175.289 176.117 -0.228 0.000 0.999 151 I CA -1.040 60.120 61.300 -0.233 0.000 1.124 151 I CB 1.888 39.726 38.000 -0.269 0.000 1.289 151 I HN 0.253 nan 8.210 nan 0.000 0.441 152 V N 6.502 126.132 119.914 -0.473 0.000 2.555 152 V HA 0.414 4.464 4.120 -0.117 0.000 0.302 152 V C 0.029 175.989 176.094 -0.223 0.000 1.038 152 V CA -0.745 61.322 62.300 -0.389 0.000 0.887 152 V CB 2.214 33.553 31.823 -0.807 0.000 0.991 152 V HN 0.392 nan 8.190 nan 0.000 0.434 153 I N 5.311 125.846 120.570 -0.059 0.000 2.337 153 I HA 0.129 4.229 4.170 -0.117 0.000 0.291 153 I C 0.892 176.997 176.117 -0.020 0.000 1.046 153 I CA 0.092 61.368 61.300 -0.039 0.000 1.324 153 I CB 0.869 38.886 38.000 0.029 0.000 1.409 153 I HN 0.605 nan 8.210 nan 0.000 0.494 154 L N 6.251 127.451 121.223 -0.038 0.000 2.072 154 L HA -0.058 4.212 4.340 -0.117 0.000 0.205 154 L C 1.287 178.129 176.870 -0.046 0.000 1.079 154 L CA 1.778 56.600 54.840 -0.030 0.000 0.752 154 L CB -0.256 41.762 42.059 -0.068 0.000 0.906 154 L HN 0.719 nan 8.230 nan 0.000 0.436 155 D N -1.290 119.073 120.400 -0.062 0.000 2.892 155 D HA 0.183 4.753 4.640 -0.117 0.000 0.291 155 D C -0.121 176.136 176.300 -0.071 0.000 1.341 155 D CA -0.034 53.938 54.000 -0.046 0.000 0.844 155 D CB 0.054 40.828 40.800 -0.043 0.000 1.093 155 D HN 0.123 nan 8.370 nan 0.000 0.480 156 S N -0.149 115.517 115.700 -0.057 0.000 2.536 156 S HA 0.329 4.729 4.470 -0.117 0.000 0.287 156 S C 0.600 175.209 174.600 0.015 0.000 1.101 156 S CA -0.668 57.503 58.200 -0.048 0.000 0.950 156 S CB 1.533 64.679 63.200 -0.089 0.000 1.056 156 S HN -0.043 nan 8.310 nan 0.000 0.481 157 K N 1.655 122.072 120.400 0.028 0.000 2.426 157 K HA 0.150 4.400 4.320 -0.117 0.000 0.193 157 K C 0.724 177.357 176.600 0.056 0.000 1.028 157 K CA 0.583 56.898 56.287 0.046 0.000 1.047 157 K CB -0.131 32.393 32.500 0.040 0.000 0.821 157 K HN 0.605 nan 8.250 nan 0.000 0.513 158 V N -1.417 118.537 119.914 0.066 0.000 3.001 158 V HA 0.423 4.472 4.120 -0.117 0.000 0.314 158 V C -0.575 175.589 176.094 0.118 0.000 1.099 158 V CA -1.458 60.892 62.300 0.083 0.000 0.989 158 V CB 1.855 33.727 31.823 0.081 0.000 1.040 158 V HN -0.146 nan 8.190 nan 0.000 0.434 159 D N 1.372 121.841 120.400 0.116 0.000 2.449 159 D HA 0.241 4.811 4.640 -0.117 0.000 0.236 159 D C -0.936 175.491 176.300 0.211 0.000 1.149 159 D CA 1.016 55.103 54.000 0.145 0.000 0.878 159 D CB 0.378 41.236 40.800 0.096 0.000 1.198 159 D HN 0.820 nan 8.370 nan 0.000 0.446 160 Y N 0.995 121.344 120.300 0.082 0.000 2.361 160 Y HA 0.225 4.705 4.550 -0.116 0.000 0.328 160 Y C 0.114 176.099 175.900 0.142 0.000 1.044 160 Y CA -0.863 57.288 58.100 0.085 0.000 1.085 160 Y CB 1.029 39.528 38.460 0.065 0.000 1.194 160 Y HN 0.435 nan 8.280 nan 0.000 0.438 161 R N 4.152 124.449 120.500 -0.340 0.000 3.627 161 R HA -0.245 4.025 4.340 -0.117 0.000 0.281 161 R C 0.979 177.252 176.300 -0.045 0.000 1.140 161 R CA 1.239 57.196 56.100 -0.238 0.000 0.761 161 R CB -1.797 28.295 30.300 -0.346 0.000 1.181 161 R HN 1.514 nan 8.270 nan 0.000 0.472 162 G N -2.017 106.737 108.800 -0.077 0.000 2.175 162 G HA2 -0.358 3.532 3.960 -0.117 0.000 0.244 162 G HA3 -0.358 3.532 3.960 -0.117 0.000 0.244 162 G C -0.102 174.617 174.900 -0.302 0.000 0.982 162 G CA 0.376 45.358 45.100 -0.197 0.000 0.641 162 G HN 0.374 nan 8.290 nan 0.000 0.527 163 Y N 1.086 121.390 120.300 0.007 0.000 2.361 163 Y HA 0.581 5.061 4.550 -0.117 0.000 0.332 163 Y C 1.073 177.004 175.900 0.051 0.000 1.101 163 Y CA -0.728 57.387 58.100 0.025 0.000 1.137 163 Y CB 0.916 39.391 38.460 0.025 0.000 1.207 163 Y HN 0.199 nan 8.280 nan 0.000 0.463 164 Q N 2.278 122.189 119.800 0.186 0.000 2.337 164 Q HA 0.190 4.460 4.340 -0.117 0.000 0.270 164 Q C -0.006 176.086 176.000 0.154 0.000 1.002 164 Q CA -0.498 55.400 55.803 0.159 0.000 0.888 164 Q CB 0.512 29.361 28.738 0.186 0.000 1.222 164 Q HN 0.811 nan 8.270 nan 0.000 0.400 165 C N 0.797 120.180 119.300 0.139 0.000 2.470 165 C HA 0.257 4.647 4.460 -0.117 0.000 0.350 165 C C 1.780 176.848 174.990 0.131 0.000 1.341 165 C CA -0.887 58.198 59.018 0.111 0.000 2.440 165 C CB -0.344 27.452 27.740 0.094 0.000 2.295 165 C HN 1.038 nan 8.230 nan 0.000 0.645 166 L N 1.235 122.524 121.223 0.109 0.000 2.013 166 L HA -0.105 4.165 4.340 -0.117 0.000 0.212 166 L C 2.117 179.083 176.870 0.159 0.000 1.073 166 L CA 2.313 57.239 54.840 0.144 0.000 0.753 166 L CB -1.045 41.048 42.059 0.058 0.000 0.890 166 L HN 0.778 nan 8.230 nan 0.000 0.432 167 D N -1.230 119.233 120.400 0.105 0.000 2.144 167 D HA -0.151 4.419 4.640 -0.117 0.000 0.199 167 D C 2.079 178.437 176.300 0.097 0.000 0.984 167 D CA 1.763 55.817 54.000 0.089 0.000 0.834 167 D CB -0.235 40.607 40.800 0.070 0.000 0.955 167 D HN 0.410 nan 8.370 nan 0.000 0.465 168 T N 0.552 115.174 114.554 0.112 0.000 2.708 168 T HA -0.153 4.127 4.350 -0.117 0.000 0.266 168 T C 1.710 176.479 174.700 0.115 0.000 1.037 168 T CA 0.671 62.831 62.100 0.100 0.000 1.146 168 T CB -0.467 68.463 68.868 0.104 0.000 0.865 168 T HN 0.121 nan 8.240 nan 0.000 0.435 169 F N 1.507 121.478 119.950 0.036 0.000 2.126 169 F HA -0.066 4.389 4.527 -0.119 0.000 0.299 169 F C 1.959 177.777 175.800 0.029 0.000 1.096 169 F CA 1.034 59.056 58.000 0.037 0.000 1.255 169 F CB -0.413 38.612 39.000 0.042 0.000 0.997 169 F HN 0.098 nan 8.300 nan 0.000 0.479 170 I N 0.314 120.954 120.570 0.117 0.000 2.179 170 I HA -0.333 3.767 4.170 -0.117 0.000 0.242 170 I C 2.533 178.596 176.117 -0.090 0.000 1.088 170 I CA 1.831 63.125 61.300 -0.010 0.000 1.357 170 I CB -0.589 37.442 38.000 0.052 0.000 1.051 170 I HN 0.110 nan 8.210 nan 0.000 0.409 171 K N 1.219 121.598 120.400 -0.035 0.000 2.057 171 K HA -0.159 4.091 4.320 -0.117 0.000 0.207 171 K C 2.191 178.746 176.600 -0.075 0.000 1.049 171 K CA 1.413 57.681 56.287 -0.033 0.000 0.931 171 K CB -0.029 32.473 32.500 0.003 0.000 0.714 171 K HN 0.191 nan 8.250 nan 0.000 0.440 172 R N -0.016 120.418 120.500 -0.110 0.000 2.316 172 R HA 0.046 4.316 4.340 -0.117 0.000 0.202 172 R C 0.607 176.792 176.300 -0.192 0.000 1.029 172 R CA 0.608 56.632 56.100 -0.127 0.000 1.018 172 R CB 0.069 30.304 30.300 -0.108 0.000 0.888 172 R HN 0.282 nan 8.270 nan 0.000 0.471 173 N N 0.295 118.833 118.700 -0.271 0.000 2.241 173 N HA 0.023 4.693 4.740 -0.117 0.000 0.238 173 N C -0.619 174.751 175.510 -0.233 0.000 1.244 173 N CA 0.235 53.115 53.050 -0.284 0.000 0.880 173 N CB 1.611 39.807 38.487 -0.485 0.000 1.179 173 N HN 0.120 nan 8.380 nan 0.000 0.513 174 T N -1.235 113.202 114.554 -0.196 0.000 2.903 174 T HA 0.501 4.781 4.350 -0.117 0.000 0.299 174 T C -3.065 171.579 174.700 -0.093 0.000 1.093 174 T CA -1.652 60.314 62.100 -0.223 0.000 1.002 174 T CB 2.671 71.367 68.868 -0.286 0.000 1.127 174 T HN -0.189 nan 8.240 nan 0.000 0.488 175 P HA 0.362 nan 4.420 nan 0.000 0.275 175 P C -2.732 174.623 177.300 0.092 0.000 1.228 175 P CA -1.400 61.727 63.100 0.045 0.000 0.786 175 P CB -0.793 30.964 31.700 0.095 0.000 0.927 176 P HA 0.043 nan 4.420 nan 0.000 0.264 176 P C 1.052 178.408 177.300 0.094 0.000 1.183 176 P CA 1.284 64.426 63.100 0.069 0.000 0.763 176 P CB -0.178 31.548 31.700 0.044 0.000 0.807 177 G N 2.236 111.093 108.800 0.096 0.000 2.153 177 G HA2 -0.302 3.588 3.960 -0.117 0.000 0.252 177 G HA3 -0.302 3.588 3.960 -0.117 0.000 0.252 177 G C 0.075 175.035 174.900 0.100 0.000 0.994 177 G CA -0.443 44.705 45.100 0.080 0.000 0.698 177 G HN 0.551 nan 8.290 nan 0.000 0.521 178 F N 1.776 121.739 119.950 0.021 0.000 2.608 178 F HA 0.414 4.872 4.527 -0.116 0.000 0.380 178 F C 0.656 176.476 175.800 0.034 0.000 1.083 178 F CA -0.034 57.983 58.000 0.029 0.000 1.266 178 F CB 0.658 39.673 39.000 0.026 0.000 1.076 178 F HN 0.180 nan 8.300 nan 0.000 0.574 179 Q N 6.281 125.593 119.800 -0.815 0.000 2.340 179 Q HA 0.355 4.625 4.340 -0.117 0.000 0.259 179 Q C 0.879 176.448 176.000 -0.719 0.000 0.964 179 Q CA 0.137 55.615 55.803 -0.540 0.000 0.900 179 Q CB 1.505 30.051 28.738 -0.320 0.000 1.228 179 Q HN 0.918 nan 8.270 nan 0.000 0.449 180 A N 2.841 125.492 122.820 -0.282 0.000 1.940 180 A HA -0.228 4.022 4.320 -0.117 0.000 0.219 180 A C 2.048 179.628 177.584 -0.006 0.000 1.176 180 A CA 2.203 54.212 52.037 -0.045 0.000 0.631 180 A CB -0.379 18.663 19.000 0.069 0.000 0.814 180 A HN 0.764 nan 8.150 nan 0.000 0.446 181 S N 0.381 116.049 115.700 -0.053 0.000 2.440 181 S HA -0.184 4.216 4.470 -0.117 0.000 0.238 181 S C 1.963 176.540 174.600 -0.038 0.000 1.010 181 S CA 1.813 59.997 58.200 -0.027 0.000 0.972 181 S CB -0.833 62.344 63.200 -0.039 0.000 0.774 181 S HN 1.012 nan 8.310 nan 0.000 0.501 182 S N 0.447 116.091 115.700 -0.093 0.000 2.470 182 S HA 0.154 4.554 4.470 -0.117 0.000 0.225 182 S C 0.389 174.998 174.600 0.015 0.000 1.006 182 S CA -0.576 57.576 58.200 -0.079 0.000 0.934 182 S CB -0.828 62.275 63.200 -0.163 0.000 0.778 182 S HN 0.522 nan 8.310 nan 0.000 0.517 183 F N 3.886 123.804 119.950 -0.052 0.000 2.529 183 F HA 0.395 4.848 4.527 -0.124 0.000 0.365 183 F C 0.105 175.900 175.800 -0.008 0.000 1.102 183 F CA -0.406 57.639 58.000 0.074 0.000 1.271 183 F CB 0.543 39.663 39.000 0.200 0.000 1.120 183 F HN -0.102 nan 8.300 nan 0.000 0.579 184 K N 4.997 124.924 120.400 -0.789 0.000 2.206 184 K HA 0.238 4.488 4.320 -0.117 0.000 0.264 184 K C -0.128 175.898 176.600 -0.957 0.000 0.967 184 K CA -0.546 55.349 56.287 -0.653 0.000 0.844 184 K CB 1.231 33.513 32.500 -0.363 0.000 1.099 184 K HN 0.776 nan 8.250 nan 0.000 0.441 185 T N -1.503 112.719 114.554 -0.553 0.000 2.900 185 T HA 0.193 4.473 4.350 -0.117 0.000 0.307 185 T C 0.517 175.098 174.700 -0.198 0.000 1.065 185 T CA -0.733 61.176 62.100 -0.317 0.000 1.105 185 T CB 0.568 69.333 68.868 -0.173 0.000 0.979 185 T HN 0.156 nan 8.240 nan 0.000 0.544 186 V N 3.036 122.908 119.914 -0.070 0.000 2.383 186 V HA 0.284 4.334 4.120 -0.117 0.000 0.275 186 V C 0.533 176.602 176.094 -0.040 0.000 1.036 186 V CA -0.813 61.457 62.300 -0.049 0.000 0.889 186 V CB 1.030 32.858 31.823 0.008 0.000 0.985 186 V HN 0.853 nan 8.190 nan 0.000 0.459 187 E N 3.161 123.325 120.200 -0.060 0.000 2.366 187 E HA 0.475 4.755 4.350 -0.117 0.000 0.266 187 E C -0.211 176.335 176.600 -0.090 0.000 1.051 187 E CA 0.055 56.412 56.400 -0.071 0.000 0.884 187 E CB 1.944 31.610 29.700 -0.057 0.000 1.006 187 E HN 0.623 nan 8.360 nan 0.000 0.417 188 V N -1.117 118.714 119.914 -0.137 0.000 3.160 188 V HA 0.389 4.439 4.120 -0.117 0.000 0.310 188 V C -0.265 175.759 176.094 -0.117 0.000 1.181 188 V CA -1.200 61.009 62.300 -0.151 0.000 1.047 188 V CB 2.088 33.742 31.823 -0.282 0.000 1.068 188 V HN 0.424 nan 8.190 nan 0.000 0.441 189 D N 0.827 121.178 120.400 -0.080 0.000 2.359 189 D HA 0.200 4.770 4.640 -0.117 0.000 0.250 189 D C 1.065 177.337 176.300 -0.047 0.000 1.264 189 D CA 0.251 54.220 54.000 -0.051 0.000 0.911 189 D CB 0.933 41.715 40.800 -0.030 0.000 1.056 189 D HN 0.682 nan 8.370 nan 0.000 0.499 190 R N 3.058 123.533 120.500 -0.041 0.000 2.096 190 R HA -0.108 4.162 4.340 -0.117 0.000 0.235 190 R C 1.584 177.896 176.300 0.021 0.000 1.127 190 R CA 1.279 57.374 56.100 -0.008 0.000 0.968 190 R CB 0.290 30.591 30.300 0.002 0.000 0.861 190 R HN 0.318 nan 8.270 nan 0.000 0.440 191 K N -0.592 119.805 120.400 -0.005 0.000 2.296 191 K HA -0.051 4.199 4.320 -0.117 0.000 0.200 191 K C 1.364 177.960 176.600 -0.007 0.000 1.048 191 K CA 0.741 57.020 56.287 -0.014 0.000 0.966 191 K CB 0.345 32.827 32.500 -0.031 0.000 0.754 191 K HN 0.115 nan 8.250 nan 0.000 0.466 192 E N 0.163 120.364 120.200 0.002 0.000 2.372 192 E HA -0.024 4.256 4.350 -0.117 0.000 0.201 192 E C 0.232 176.849 176.600 0.029 0.000 0.938 192 E CA 0.270 56.674 56.400 0.006 0.000 0.944 192 E CB 0.222 29.921 29.700 -0.002 0.000 0.937 192 E HN 0.049 nan 8.360 nan 0.000 0.495 193 Q N 1.734 121.562 119.800 0.047 0.000 2.293 193 Q HA 0.124 4.394 4.340 -0.117 0.000 0.263 193 Q C -0.614 175.480 176.000 0.157 0.000 1.002 193 Q CA -0.109 55.744 55.803 0.084 0.000 0.910 193 Q CB 0.730 29.494 28.738 0.042 0.000 1.185 193 Q HN -0.205 nan 8.270 nan 0.000 0.401 194 V N 4.790 124.771 119.914 0.112 0.000 2.599 194 V HA 0.172 4.222 4.120 -0.117 0.000 0.300 194 V C 0.876 177.050 176.094 0.134 0.000 1.034 194 V CA 0.980 63.339 62.300 0.097 0.000 1.115 194 V CB 0.466 32.329 31.823 0.066 0.000 0.934 194 V HN 1.015 nan 8.190 nan 0.000 0.485 195 A N 5.563 128.419 122.820 0.061 0.000 1.944 195 A HA 0.528 4.778 4.320 -0.117 0.000 0.207 195 A C 0.458 178.042 177.584 0.000 0.000 1.265 195 A CA 0.403 52.415 52.037 -0.042 0.000 0.712 195 A CB 0.234 19.037 19.000 -0.329 0.000 0.915 195 A HN 0.599 nan 8.150 nan 0.000 0.470 196 L N 0.530 121.771 121.223 0.030 0.000 2.409 196 L HA 0.499 4.769 4.340 -0.117 0.000 0.262 196 L C -1.466 175.444 176.870 0.066 0.000 0.992 196 L CA -0.654 54.218 54.840 0.053 0.000 0.817 196 L CB 2.404 44.522 42.059 0.097 0.000 1.350 196 L HN 0.102 nan 8.230 nan 0.000 0.411 197 I N 3.370 123.979 120.570 0.065 0.000 2.382 197 I HA 0.418 4.518 4.170 -0.117 0.000 0.285 197 I C -0.382 175.795 176.117 0.100 0.000 1.007 197 I CA -0.278 61.069 61.300 0.079 0.000 1.142 197 I CB 1.516 39.557 38.000 0.068 0.000 1.289 197 I HN 0.494 nan 8.210 nan 0.000 0.453 198 M N 5.164 124.833 119.600 0.115 0.000 2.644 198 M HA 0.462 4.872 4.480 -0.117 0.000 0.316 198 M C -0.382 176.006 176.300 0.146 0.000 1.200 198 M CA -0.650 54.725 55.300 0.125 0.000 0.944 198 M CB 1.643 34.304 32.600 0.102 0.000 1.691 198 M HN 0.305 nan 8.290 nan 0.000 0.471 199 N N 0.763 119.566 118.700 0.172 0.000 2.354 199 N HA 0.344 5.014 4.740 -0.117 0.000 0.287 199 N C -0.602 174.966 175.510 0.097 0.000 1.016 199 N CA -0.255 52.901 53.050 0.178 0.000 0.871 199 N CB 1.609 40.265 38.487 0.282 0.000 1.299 199 N HN 0.677 nan 8.380 nan 0.000 0.482 200 S N 0.600 116.341 115.700 0.069 0.000 2.580 200 S HA 0.344 4.744 4.470 -0.117 0.000 0.266 200 S C 0.533 175.226 174.600 0.155 0.000 1.354 200 S CA -0.623 57.613 58.200 0.060 0.000 1.008 200 S CB 0.362 63.615 63.200 0.087 0.000 0.898 200 S HN 0.515 nan 8.310 nan 0.000 0.555 201 S N -0.373 115.488 115.700 0.268 0.000 2.638 201 S HA 0.732 5.132 4.470 -0.117 0.000 0.298 201 S C 0.999 175.675 174.600 0.127 0.000 1.111 201 S CA -0.379 57.951 58.200 0.216 0.000 1.027 201 S CB 0.621 63.980 63.200 0.264 0.000 1.064 201 S HN 2.330 nan 8.310 nan 0.000 0.525 202 G N 0.393 109.235 108.800 0.070 0.000 2.153 202 G HA2 -0.285 3.605 3.960 -0.117 0.000 0.252 202 G HA3 -0.285 3.605 3.960 -0.117 0.000 0.252 202 G C 0.196 175.118 174.900 0.036 0.000 0.994 202 G CA 0.331 45.460 45.100 0.048 0.000 0.698 202 G HN 1.211 nan 8.290 nan 0.000 0.521 203 S N -0.221 115.495 115.700 0.026 0.000 2.568 203 S HA 0.426 4.825 4.470 -0.117 0.000 0.282 203 S C 2.049 176.645 174.600 -0.008 0.000 1.338 203 S CA 1.070 59.276 58.200 0.010 0.000 1.045 203 S CB 0.647 63.844 63.200 -0.005 0.000 0.873 203 S HN 1.050 nan 8.310 nan 0.000 0.516 204 T N 2.196 116.745 114.554 -0.008 0.000 3.043 204 T HA 0.254 4.534 4.350 -0.117 0.000 0.263 204 T C 0.988 175.667 174.700 -0.035 0.000 1.094 204 T CA 0.405 62.496 62.100 -0.015 0.000 1.127 204 T CB -0.314 68.550 68.868 -0.005 0.000 0.905 204 T HN 0.636 nan 8.240 nan 0.000 0.490 205 G N 0.562 109.333 108.800 -0.048 0.000 2.795 205 G HA2 0.666 4.556 3.960 -0.117 0.000 0.267 205 G HA3 0.666 4.556 3.960 -0.117 0.000 0.267 205 G C -0.644 174.194 174.900 -0.104 0.000 1.362 205 G CA -1.263 43.790 45.100 -0.078 0.000 1.048 205 G HN 0.378 nan 8.290 nan 0.000 0.547 206 L N 1.619 122.740 121.223 -0.169 0.000 2.473 206 L HA 0.241 4.511 4.340 -0.117 0.000 0.268 206 L C -1.496 175.320 176.870 -0.090 0.000 1.215 206 L CA -1.277 53.431 54.840 -0.220 0.000 0.823 206 L CB 0.610 42.306 42.059 -0.605 0.000 1.099 206 L HN 0.308 nan 8.230 nan 0.000 0.483 207 P HA 0.114 nan 4.420 nan 0.000 0.271 207 P C -1.206 176.171 177.300 0.129 0.000 1.216 207 P CA -0.122 63.016 63.100 0.065 0.000 0.771 207 P CB 0.604 32.351 31.700 0.078 0.000 0.864 208 K N 1.097 121.525 120.400 0.046 0.000 2.095 208 K HA 0.529 4.779 4.320 -0.117 0.000 0.252 208 K C 0.705 177.388 176.600 0.137 0.000 0.977 208 K CA -0.741 55.557 56.287 0.019 0.000 0.900 208 K CB 1.140 33.465 32.500 -0.290 0.000 1.060 208 K HN 0.513 nan 8.250 nan 0.000 0.449 209 G N 0.928 109.826 108.800 0.164 0.000 2.350 209 G HA2 0.326 4.216 3.960 -0.117 0.000 0.306 209 G HA3 0.326 4.216 3.960 -0.117 0.000 0.306 209 G C -0.494 174.557 174.900 0.251 0.000 1.094 209 G CA -0.469 44.738 45.100 0.178 0.000 0.953 209 G HN 0.277 nan 8.290 nan 0.000 0.420 210 V N 3.740 123.784 119.914 0.217 0.000 2.385 210 V HA 0.156 4.206 4.120 -0.117 0.000 0.269 210 V C 0.303 176.438 176.094 0.068 0.000 1.043 210 V CA -0.345 62.039 62.300 0.140 0.000 0.906 210 V CB 0.910 32.797 31.823 0.106 0.000 0.995 210 V HN 0.745 nan 8.190 nan 0.000 0.467 211 Q N 5.461 125.274 119.800 0.023 0.000 2.314 211 Q HA 0.548 4.818 4.340 -0.117 0.000 0.257 211 Q C -0.941 175.054 176.000 -0.008 0.000 0.975 211 Q CA -0.106 55.709 55.803 0.019 0.000 0.933 211 Q CB 1.336 30.083 28.738 0.015 0.000 1.195 211 Q HN 0.620 nan 8.270 nan 0.000 0.426 212 L N 2.236 123.467 121.223 0.012 0.000 2.334 212 L HA 0.542 4.812 4.340 -0.117 0.000 0.276 212 L C 0.503 177.365 176.870 -0.013 0.000 1.014 212 L CA -0.787 54.043 54.840 -0.016 0.000 0.815 212 L CB 1.738 43.805 42.059 0.013 0.000 1.268 212 L HN 0.650 nan 8.230 nan 0.000 0.428 213 T N -3.823 110.710 114.554 -0.035 0.000 2.923 213 T HA 0.279 4.559 4.350 -0.117 0.000 0.281 213 T C 1.110 175.791 174.700 -0.032 0.000 0.995 213 T CA -0.616 61.489 62.100 0.008 0.000 0.985 213 T CB 1.087 69.964 68.868 0.015 0.000 1.114 213 T HN 0.491 nan 8.240 nan 0.000 0.548 214 H N -0.334 118.719 119.070 -0.028 0.000 2.387 214 H HA -0.090 4.394 4.556 -0.121 0.000 0.299 214 H C 2.085 177.358 175.328 -0.092 0.000 1.099 214 H CA 2.127 58.151 56.048 -0.040 0.000 1.315 214 H CB 0.132 29.895 29.762 0.001 0.000 1.380 214 H HN 0.766 nan 8.280 nan 0.000 0.513 215 E N 1.239 121.458 120.200 0.032 0.000 2.077 215 E HA -0.139 4.141 4.350 -0.117 0.000 0.193 215 E C 1.796 178.323 176.600 -0.121 0.000 0.989 215 E CA 1.329 57.703 56.400 -0.044 0.000 0.800 215 E CB -0.112 29.562 29.700 -0.042 0.000 0.746 215 E HN 0.494 nan 8.360 nan 0.000 0.452 216 N N -0.363 118.254 118.700 -0.138 0.000 2.061 216 N HA -0.174 4.496 4.740 -0.117 0.000 0.193 216 N C 1.841 177.152 175.510 -0.330 0.000 1.030 216 N CA 1.615 54.541 53.050 -0.208 0.000 0.856 216 N CB -0.203 38.154 38.487 -0.217 0.000 1.023 216 N HN 0.200 nan 8.380 nan 0.000 0.424 217 I N 0.764 121.116 120.570 -0.363 0.000 2.286 217 I HA -0.168 3.932 4.170 -0.117 0.000 0.245 217 I C 2.331 177.964 176.117 -0.808 0.000 1.104 217 I CA 0.768 61.733 61.300 -0.557 0.000 1.397 217 I CB -0.413 37.326 38.000 -0.434 0.000 1.072 217 I HN 0.108 nan 8.210 nan 0.000 0.417 218 V N -2.258 117.344 119.914 -0.519 0.000 2.759 218 V HA -0.159 3.891 4.120 -0.117 0.000 0.256 218 V C 2.223 178.172 176.094 -0.242 0.000 1.080 218 V CA 1.936 64.019 62.300 -0.362 0.000 1.101 218 V CB -1.368 30.416 31.823 -0.065 0.000 0.698 218 V HN 0.329 nan 8.190 nan 0.000 0.477 219 T N 0.980 115.369 114.554 -0.275 0.000 2.737 219 T HA -0.160 4.120 4.350 -0.117 0.000 0.265 219 T C 1.985 176.411 174.700 -0.457 0.000 1.038 219 T CA 2.106 64.022 62.100 -0.307 0.000 1.144 219 T CB -0.370 68.353 68.868 -0.243 0.000 0.866 219 T HN 0.533 nan 8.240 nan 0.000 0.434 220 R N 1.003 121.267 120.500 -0.393 0.000 2.103 220 R HA -0.077 4.193 4.340 -0.117 0.000 0.242 220 R C 1.851 178.145 176.300 -0.010 0.000 1.142 220 R CA 1.550 57.506 56.100 -0.239 0.000 0.960 220 R CB -1.119 29.033 30.300 -0.245 0.000 0.858 220 R HN 0.305 nan 8.270 nan 0.000 0.439 221 F N 0.197 120.076 119.950 -0.118 0.000 2.216 221 F HA -0.083 4.375 4.527 -0.115 0.000 0.300 221 F C 2.658 178.398 175.800 -0.100 0.000 1.085 221 F CA 1.301 59.238 58.000 -0.105 0.000 1.326 221 F CB -1.372 37.569 39.000 -0.099 0.000 1.027 221 F HN 0.182 nan 8.300 nan 0.000 0.497 222 S N -0.782 114.963 115.700 0.075 0.000 2.355 222 S HA -0.194 4.206 4.470 -0.117 0.000 0.222 222 S C 1.946 176.651 174.600 0.175 0.000 1.031 222 S CA 1.469 59.724 58.200 0.091 0.000 0.993 222 S CB -0.539 62.675 63.200 0.023 0.000 0.859 222 S HN 0.547 nan 8.310 nan 0.000 0.453 223 H N 0.502 119.640 119.070 0.113 0.000 2.352 223 H HA 0.012 4.500 4.556 -0.114 0.000 0.299 223 H C 2.515 177.920 175.328 0.128 0.000 1.097 223 H CA 0.977 57.092 56.048 0.111 0.000 1.311 223 H CB -0.233 29.553 29.762 0.040 0.000 1.377 223 H HN 0.552 nan 8.280 nan 0.000 0.504 224 A N 1.568 124.521 122.820 0.222 0.000 1.972 224 A HA -0.176 4.074 4.320 -0.117 0.000 0.219 224 A C 2.149 179.795 177.584 0.103 0.000 1.169 224 A CA 1.661 53.782 52.037 0.139 0.000 0.635 224 A CB -0.328 18.717 19.000 0.076 0.000 0.810 224 A HN 0.549 nan 8.150 nan 0.000 0.446 225 R N -0.500 120.043 120.500 0.072 0.000 2.393 225 R HA 0.153 4.423 4.340 -0.117 0.000 0.244 225 R C -0.404 176.007 176.300 0.186 0.000 0.920 225 R CA -0.089 56.028 56.100 0.028 0.000 1.076 225 R CB -0.264 29.933 30.300 -0.172 0.000 1.119 225 R HN 0.347 nan 8.270 nan 0.000 0.524 226 D N 2.850 123.410 120.400 0.267 0.000 2.424 226 D HA 0.035 4.605 4.640 -0.117 0.000 0.244 226 D C -1.372 175.054 176.300 0.210 0.000 1.134 226 D CA -1.659 52.542 54.000 0.334 0.000 0.881 226 D CB 1.683 42.711 40.800 0.380 0.000 1.191 226 D HN 0.031 nan 8.370 nan 0.000 0.445 227 P HA -0.063 nan 4.420 nan 0.000 0.223 227 P C 1.432 178.727 177.300 -0.009 0.000 1.151 227 P CA 0.874 63.974 63.100 0.001 0.000 0.787 227 P CB 0.461 32.053 31.700 -0.181 0.000 0.788 228 I N -2.964 117.610 120.570 0.006 0.000 3.039 228 I HA -0.034 4.066 4.170 -0.117 0.000 0.270 228 I C 1.697 177.610 176.117 -0.340 0.000 1.150 228 I CA 0.791 61.982 61.300 -0.183 0.000 1.448 228 I CB -0.189 37.670 38.000 -0.235 0.000 1.197 228 I HN -0.206 nan 8.210 nan 0.000 0.450 229 Y N 0.868 121.203 120.300 0.058 0.000 2.458 229 Y HA 0.390 4.869 4.550 -0.118 0.000 0.256 229 Y C 1.178 177.115 175.900 0.061 0.000 1.159 229 Y CA -0.112 58.007 58.100 0.031 0.000 1.261 229 Y CB 0.554 39.004 38.460 -0.017 0.000 1.119 229 Y HN 0.034 nan 8.280 nan 0.000 0.524 230 G N -0.783 108.130 108.800 0.188 0.000 3.137 230 G HA2 0.311 4.201 3.960 -0.117 0.000 0.196 230 G HA3 0.311 4.201 3.960 -0.117 0.000 0.196 230 G C -1.225 173.780 174.900 0.175 0.000 1.135 230 G CA -0.816 44.397 45.100 0.188 0.000 0.803 230 G HN -0.063 nan 8.290 nan 0.000 0.619 231 N N 0.791 119.622 118.700 0.219 0.000 2.295 231 N HA 0.298 4.968 4.740 -0.117 0.000 0.293 231 N C -1.006 174.654 175.510 0.249 0.000 1.040 231 N CA -0.372 52.841 53.050 0.272 0.000 0.840 231 N CB 2.589 41.361 38.487 0.475 0.000 1.468 231 N HN 0.457 nan 8.380 nan 0.000 0.478 232 Q N 0.529 120.454 119.800 0.208 0.000 2.340 232 Q HA 0.243 4.513 4.340 -0.117 0.000 0.249 232 Q C 0.131 176.220 176.000 0.149 0.000 0.957 232 Q CA -0.415 55.471 55.803 0.139 0.000 0.882 232 Q CB 1.369 30.166 28.738 0.098 0.000 1.235 232 Q HN 0.304 nan 8.270 nan 0.000 0.439 233 V N 2.276 122.196 119.914 0.009 0.000 2.681 233 V HA -0.085 3.965 4.120 -0.117 0.000 0.306 233 V C 0.404 176.551 176.094 0.090 0.000 1.077 233 V CA 1.151 63.424 62.300 -0.046 0.000 1.224 233 V CB 0.753 32.562 31.823 -0.022 0.000 0.879 233 V HN 0.795 nan 8.190 nan 0.000 0.494 234 S N 6.552 122.336 115.700 0.139 0.000 2.689 234 S HA 0.333 4.733 4.470 -0.117 0.000 0.151 234 S C -2.755 171.922 174.600 0.128 0.000 1.155 234 S CA -0.889 57.415 58.200 0.172 0.000 1.144 234 S CB 0.890 64.221 63.200 0.218 0.000 1.526 234 S HN 0.570 nan 8.310 nan 0.000 0.419 235 P HA 0.364 nan 4.420 nan 0.000 0.268 235 P C 1.113 178.391 177.300 -0.036 0.000 1.204 235 P CA 1.318 64.313 63.100 -0.175 0.000 0.768 235 P CB 0.596 32.166 31.700 -0.218 0.000 0.842 236 G N 1.693 110.483 108.800 -0.017 0.000 2.284 236 G HA2 -0.226 3.664 3.960 -0.117 0.000 0.230 236 G HA3 -0.226 3.664 3.960 -0.117 0.000 0.230 236 G C 0.348 175.239 174.900 -0.016 0.000 1.021 236 G CA 0.069 45.175 45.100 0.009 0.000 0.619 236 G HN 0.624 nan 8.290 nan 0.000 0.510 237 T N 2.150 116.682 114.554 -0.037 0.000 2.902 237 T HA 0.496 4.776 4.350 -0.117 0.000 0.301 237 T C 0.657 175.201 174.700 -0.260 0.000 1.012 237 T CA 0.799 62.792 62.100 -0.178 0.000 1.151 237 T CB 1.268 69.944 68.868 -0.321 0.000 0.946 237 T HN 1.378 nan 8.240 nan 0.000 0.542 238 A N 3.188 125.860 122.820 -0.247 0.000 2.301 238 A HA 0.680 4.930 4.320 -0.117 0.000 0.312 238 A C -0.215 177.151 177.584 -0.365 0.000 1.182 238 A CA -0.669 51.224 52.037 -0.240 0.000 0.826 238 A CB 0.970 19.908 19.000 -0.104 0.000 1.134 238 A HN 0.719 nan 8.150 nan 0.000 0.501 239 V N 4.219 123.893 119.914 -0.401 0.000 2.540 239 V HA 0.610 4.660 4.120 -0.117 0.000 0.302 239 V C -0.965 174.967 176.094 -0.270 0.000 1.035 239 V CA -0.807 61.226 62.300 -0.445 0.000 0.873 239 V CB 1.516 32.851 31.823 -0.812 0.000 0.992 239 V HN 0.961 nan 8.190 nan 0.000 0.428 240 L N 6.011 127.133 121.223 -0.168 0.000 2.326 240 L HA 0.746 5.016 4.340 -0.117 0.000 0.278 240 L C 0.071 176.920 176.870 -0.034 0.000 1.092 240 L CA 0.973 55.770 54.840 -0.072 0.000 0.810 240 L CB 1.553 43.612 42.059 0.001 0.000 1.153 240 L HN 0.886 nan 8.230 nan 0.000 0.439 241 T N 3.933 118.492 114.554 0.007 0.000 2.886 241 T HA 0.532 4.812 4.350 -0.117 0.000 0.292 241 T C 0.230 174.921 174.700 -0.016 0.000 1.012 241 T CA -0.036 62.091 62.100 0.045 0.000 0.982 241 T CB 1.153 70.139 68.868 0.197 0.000 1.018 241 T HN 0.628 nan 8.240 nan 0.000 0.451 242 V N 2.712 122.570 119.914 -0.094 0.000 3.398 242 V HA 0.464 4.514 4.120 -0.117 0.000 0.298 242 V C 0.417 176.390 176.094 -0.202 0.000 1.496 242 V CA 0.273 62.514 62.300 -0.098 0.000 1.044 242 V CB -0.233 31.439 31.823 -0.252 0.000 0.880 242 V HN 0.719 nan 8.190 nan 0.000 0.443 243 V N -1.426 118.311 119.914 -0.295 0.000 2.743 243 V HA 0.684 4.734 4.120 -0.117 0.000 0.301 243 V C -2.351 173.566 176.094 -0.296 0.000 1.057 243 V CA -2.427 59.633 62.300 -0.401 0.000 1.006 243 V CB 0.684 32.017 31.823 -0.815 0.000 1.024 243 V HN 0.231 nan 8.190 nan 0.000 0.473 244 P HA 0.168 nan 4.420 nan 0.000 0.271 244 P C 0.122 177.364 177.300 -0.098 0.000 1.226 244 P CA 0.070 63.074 63.100 -0.160 0.000 0.765 244 P CB 0.386 32.099 31.700 0.021 0.000 0.835 245 F N 1.999 121.761 119.950 -0.313 0.000 2.234 245 F HA -0.138 4.322 4.527 -0.112 0.000 0.299 245 F C 2.564 178.067 175.800 -0.496 0.000 1.087 245 F CA 1.230 58.935 58.000 -0.491 0.000 1.340 245 F CB -1.357 36.926 39.000 -1.195 0.000 1.031 245 F HN 0.539 nan 8.300 nan 0.000 0.500 246 H N -1.468 117.483 119.070 -0.199 0.000 2.495 246 H HA -0.077 4.409 4.556 -0.117 0.000 0.287 246 H C 0.707 176.142 175.328 0.177 0.000 1.033 246 H CA 0.906 57.025 56.048 0.119 0.000 1.307 246 H CB -0.946 28.933 29.762 0.196 0.000 1.401 246 H HN 0.212 nan 8.280 nan 0.000 0.555 247 H N 0.540 119.147 119.070 -0.772 0.000 2.482 247 H HA 0.184 4.670 4.556 -0.117 0.000 0.344 247 H C 1.140 176.415 175.328 -0.089 0.000 1.151 247 H CA 0.477 56.239 56.048 -0.476 0.000 1.300 247 H CB 1.662 31.150 29.762 -0.456 0.000 1.494 247 H HN 0.322 nan 8.280 nan 0.000 0.542 248 G N 3.601 112.288 108.800 -0.188 0.000 2.469 248 G HA2 -0.322 3.568 3.960 -0.117 0.000 0.220 248 G HA3 -0.322 3.568 3.960 -0.117 0.000 0.220 248 G C 1.286 176.438 174.900 0.420 0.000 1.136 248 G CA 0.391 45.592 45.100 0.168 0.000 0.759 248 G HN 0.607 nan 8.290 nan 0.000 0.562 249 F N 2.540 122.740 119.950 0.417 0.000 2.075 249 F HA -0.009 4.447 4.527 -0.118 0.000 0.297 249 F C 2.532 178.429 175.800 0.161 0.000 1.113 249 F CA 1.421 59.575 58.000 0.257 0.000 1.218 249 F CB -0.914 38.198 39.000 0.186 0.000 0.984 249 F HN 0.144 nan 8.300 nan 0.000 0.472 250 G N -0.312 108.627 108.800 0.231 0.000 2.430 250 G HA2 -0.234 3.656 3.960 -0.117 0.000 0.216 250 G HA3 -0.234 3.656 3.960 -0.117 0.000 0.216 250 G C 1.565 176.588 174.900 0.206 0.000 1.146 250 G CA 0.790 45.991 45.100 0.169 0.000 0.793 250 G HN 0.375 nan 8.290 nan 0.000 0.537 251 M N 0.214 119.868 119.600 0.089 0.000 2.067 251 M HA 0.148 4.558 4.480 -0.117 0.000 0.260 251 M C 1.798 177.920 176.300 -0.296 0.000 1.069 251 M CA 1.484 56.715 55.300 -0.116 0.000 1.117 251 M CB -0.492 31.784 32.600 -0.540 0.000 1.334 251 M HN 0.124 nan 8.290 nan 0.000 0.407 252 F N -0.513 119.504 119.950 0.112 0.000 2.698 252 F HA 0.115 4.570 4.527 -0.120 0.000 0.295 252 F C 2.404 178.172 175.800 -0.053 0.000 1.124 252 F CA 1.216 59.240 58.000 0.042 0.000 1.426 252 F CB -1.422 37.595 39.000 0.029 0.000 1.120 252 F HN 0.335 nan 8.300 nan 0.000 0.583 253 T N -3.422 111.148 114.554 0.027 0.000 2.737 253 T HA -0.144 4.136 4.350 -0.117 0.000 0.265 253 T C 1.991 176.276 174.700 -0.693 0.000 1.038 253 T CA 1.899 63.795 62.100 -0.341 0.000 1.144 253 T CB -0.969 67.771 68.868 -0.214 0.000 0.866 253 T HN 0.133 nan 8.240 nan 0.000 0.434 254 T N 2.506 116.841 114.554 -0.365 0.000 2.737 254 T HA 0.144 4.424 4.350 -0.117 0.000 0.265 254 T C 1.963 176.398 174.700 -0.441 0.000 1.038 254 T CA 1.164 63.019 62.100 -0.409 0.000 1.144 254 T CB -0.544 67.937 68.868 -0.645 0.000 0.866 254 T HN 0.265 nan 8.240 nan 0.000 0.434 255 L N 0.745 121.772 121.223 -0.326 0.000 2.083 255 L HA -0.035 4.235 4.340 -0.117 0.000 0.209 255 L C 3.012 179.818 176.870 -0.106 0.000 1.083 255 L CA 1.345 56.108 54.840 -0.129 0.000 0.752 255 L CB -1.046 41.124 42.059 0.185 0.000 0.899 255 L HN 0.365 nan 8.230 nan 0.000 0.433 256 G N -0.888 107.870 108.800 -0.071 0.000 2.418 256 G HA2 -0.285 3.605 3.960 -0.117 0.000 0.217 256 G HA3 -0.285 3.605 3.960 -0.117 0.000 0.217 256 G C 1.291 176.061 174.900 -0.217 0.000 1.158 256 G CA 0.498 45.524 45.100 -0.123 0.000 0.771 256 G HN 0.237 nan 8.290 nan 0.000 0.545 257 Y N 0.699 120.877 120.300 -0.202 0.000 2.274 257 Y HA 0.069 4.548 4.550 -0.119 0.000 0.290 257 Y C 2.738 178.402 175.900 -0.394 0.000 1.145 257 Y CA 0.048 57.975 58.100 -0.289 0.000 1.203 257 Y CB -0.619 37.786 38.460 -0.091 0.000 0.984 257 Y HN 0.108 nan 8.280 nan 0.000 0.533 258 L N -1.042 120.079 121.223 -0.169 0.000 2.093 258 L HA -0.196 4.074 4.340 -0.117 0.000 0.208 258 L C 2.139 178.966 176.870 -0.072 0.000 1.085 258 L CA 0.681 55.479 54.840 -0.071 0.000 0.755 258 L CB -0.504 41.501 42.059 -0.091 0.000 0.904 258 L HN 0.149 nan 8.230 nan 0.000 0.435 259 I N -0.333 120.046 120.570 -0.318 0.000 2.361 259 I HA -0.284 3.816 4.170 -0.117 0.000 0.251 259 I C 2.366 178.247 176.117 -0.394 0.000 1.133 259 I CA 1.278 62.276 61.300 -0.503 0.000 1.413 259 I CB -1.111 36.369 38.000 -0.866 0.000 1.073 259 I HN 0.407 nan 8.210 nan 0.000 0.424 260 C N 0.544 119.523 119.300 -0.535 0.000 2.539 260 C HA 0.251 4.641 4.460 -0.117 0.000 0.268 260 C C 1.940 176.387 174.990 -0.905 0.000 1.395 260 C CA 0.623 59.156 59.018 -0.808 0.000 1.757 260 C CB -1.029 25.785 27.740 -1.543 0.000 1.851 260 C HN 0.772 nan 8.230 nan 0.000 0.545 261 G N -0.010 108.207 108.800 -0.971 0.000 2.143 261 G HA2 -0.232 3.658 3.960 -0.117 0.000 0.249 261 G HA3 -0.232 3.658 3.960 -0.117 0.000 0.249 261 G C -0.047 174.551 174.900 -0.503 0.000 0.981 261 G CA -0.267 43.877 45.100 -1.593 0.000 0.665 261 G HN 0.334 nan 8.290 nan 0.000 0.528 262 F N 0.285 120.068 119.950 -0.279 0.000 2.406 262 F HA 0.512 4.973 4.527 -0.110 0.000 0.327 262 F C 1.288 176.981 175.800 -0.178 0.000 1.153 262 F CA -1.489 56.375 58.000 -0.227 0.000 1.218 262 F CB 0.539 39.364 39.000 -0.292 0.000 1.215 262 F HN 0.102 nan 8.300 nan 0.000 0.570 263 R N 1.466 121.971 120.500 0.010 0.000 2.210 263 R HA 0.426 4.696 4.340 -0.117 0.000 0.338 263 R C -1.566 174.600 176.300 -0.224 0.000 1.062 263 R CA -0.282 55.748 56.100 -0.117 0.000 0.902 263 R CB 0.301 30.557 30.300 -0.073 0.000 1.050 263 R HN 0.449 nan 8.270 nan 0.000 0.461 264 V N 6.374 126.071 119.914 -0.363 0.000 2.372 264 V HA 0.093 4.143 4.120 -0.117 0.000 0.261 264 V C 0.074 176.054 176.094 -0.191 0.000 1.055 264 V CA -0.416 61.682 62.300 -0.336 0.000 0.930 264 V CB 1.219 32.680 31.823 -0.603 0.000 1.031 264 V HN 0.487 nan 8.190 nan 0.000 0.479 265 V N 7.064 126.876 119.914 -0.171 0.000 2.320 265 V HA 0.278 4.328 4.120 -0.117 0.000 0.265 265 V C 0.291 176.342 176.094 -0.071 0.000 1.048 265 V CA -0.135 62.043 62.300 -0.203 0.000 0.865 265 V CB 1.048 32.681 31.823 -0.316 0.000 1.043 265 V HN 0.887 nan 8.190 nan 0.000 0.474 266 M N 6.611 126.222 119.600 0.018 0.000 2.105 266 M HA 0.470 4.880 4.480 -0.117 0.000 0.350 266 M C -1.261 175.019 176.300 -0.033 0.000 1.308 266 M CA -0.571 54.776 55.300 0.079 0.000 1.108 266 M CB 0.930 33.683 32.600 0.254 0.000 1.622 266 M HN 0.575 nan 8.290 nan 0.000 0.468 267 L N 6.312 127.501 121.223 -0.057 0.000 2.305 267 L HA 0.497 4.767 4.340 -0.117 0.000 0.284 267 L C 0.581 177.330 176.870 -0.201 0.000 1.013 267 L CA 0.242 55.022 54.840 -0.100 0.000 0.819 267 L CB 1.753 43.788 42.059 -0.041 0.000 1.227 267 L HN 0.836 nan 8.230 nan 0.000 0.417 268 T N -0.094 114.242 114.554 -0.363 0.000 3.010 268 T HA 0.346 4.626 4.350 -0.117 0.000 0.257 268 T C 0.529 174.635 174.700 -0.990 0.000 1.020 268 T CA -0.088 61.685 62.100 -0.544 0.000 0.938 268 T CB -0.067 68.613 68.868 -0.313 0.000 1.049 268 T HN 0.474 nan 8.240 nan 0.000 0.522 269 K N 0.804 120.652 120.400 -0.919 0.000 2.292 269 K HA 0.552 4.802 4.320 -0.117 0.000 0.257 269 K C -1.183 174.921 176.600 -0.827 0.000 0.940 269 K CA -0.820 54.992 56.287 -0.790 0.000 0.811 269 K CB 1.383 33.682 32.500 -0.336 0.000 1.120 269 K HN 0.043 nan 8.250 nan 0.000 0.428 270 F N 1.049 120.938 119.950 -0.101 0.000 2.698 270 F HA 0.043 4.500 4.527 -0.118 0.000 0.304 270 F C 0.400 176.200 175.800 0.000 0.000 1.108 270 F CA -1.133 56.784 58.000 -0.138 0.000 1.263 270 F CB 0.046 38.936 39.000 -0.184 0.000 1.013 270 F HN 0.450 nan 8.300 nan 0.000 0.532 271 D N 1.197 121.663 120.400 0.110 0.000 2.443 271 D HA -0.093 4.477 4.640 -0.117 0.000 0.239 271 D C 1.081 177.496 176.300 0.190 0.000 1.136 271 D CA 0.206 54.280 54.000 0.123 0.000 0.879 271 D CB 1.147 41.983 40.800 0.060 0.000 1.195 271 D HN 0.604 nan 8.370 nan 0.000 0.443 272 E N 1.236 121.550 120.200 0.190 0.000 2.118 272 E HA -0.250 4.030 4.350 -0.117 0.000 0.195 272 E C 1.438 178.098 176.600 0.099 0.000 0.992 272 E CA 0.997 57.512 56.400 0.192 0.000 0.804 272 E CB -0.253 29.523 29.700 0.128 0.000 0.741 272 E HN 0.439 nan 8.360 nan 0.000 0.458 273 E N 0.370 120.629 120.200 0.097 0.000 2.051 273 E HA -0.151 4.129 4.350 -0.117 0.000 0.192 273 E C 2.231 178.865 176.600 0.056 0.000 0.991 273 E CA 1.709 58.167 56.400 0.096 0.000 0.799 273 E CB -0.909 28.872 29.700 0.135 0.000 0.748 273 E HN 0.558 nan 8.360 nan 0.000 0.449 274 T N 0.929 115.536 114.554 0.088 0.000 2.777 274 T HA -0.064 4.216 4.350 -0.117 0.000 0.266 274 T C 1.481 176.266 174.700 0.143 0.000 1.040 274 T CA 1.108 63.261 62.100 0.087 0.000 1.141 274 T CB -0.399 68.498 68.868 0.048 0.000 0.868 274 T HN 0.235 nan 8.240 nan 0.000 0.444 275 F N 2.108 122.042 119.950 -0.026 0.000 2.069 275 F HA -0.027 4.429 4.527 -0.117 0.000 0.298 275 F C 1.947 177.681 175.800 -0.109 0.000 1.113 275 F CA 1.019 59.009 58.000 -0.017 0.000 1.214 275 F CB -1.029 37.985 39.000 0.023 0.000 0.978 275 F HN 0.104 nan 8.300 nan 0.000 0.474 276 L N -0.030 121.081 121.223 -0.187 0.000 2.056 276 L HA -0.201 4.069 4.340 -0.117 0.000 0.207 276 L C 2.550 179.085 176.870 -0.558 0.000 1.078 276 L CA 1.621 56.100 54.840 -0.601 0.000 0.749 276 L CB -0.777 40.597 42.059 -1.141 0.000 0.901 276 L HN 0.079 nan 8.230 nan 0.000 0.433 277 K N -0.140 120.036 120.400 -0.374 0.000 2.097 277 K HA -0.165 4.085 4.320 -0.117 0.000 0.206 277 K C 1.983 178.603 176.600 0.035 0.000 1.049 277 K CA 1.776 58.058 56.287 -0.009 0.000 0.933 277 K CB -0.014 32.562 32.500 0.126 0.000 0.717 277 K HN 0.187 nan 8.250 nan 0.000 0.442 278 T N 1.796 116.405 114.554 0.092 0.000 2.737 278 T HA -0.088 4.192 4.350 -0.117 0.000 0.265 278 T C 1.786 176.616 174.700 0.217 0.000 1.038 278 T CA 1.260 63.502 62.100 0.236 0.000 1.144 278 T CB -0.141 68.883 68.868 0.260 0.000 0.866 278 T HN 0.149 nan 8.240 nan 0.000 0.434 279 L N 0.909 122.202 121.223 0.116 0.000 2.013 279 L HA -0.228 4.042 4.340 -0.117 0.000 0.212 279 L C 2.945 179.850 176.870 0.058 0.000 1.073 279 L CA 1.751 56.633 54.840 0.069 0.000 0.753 279 L CB -0.595 41.462 42.059 -0.005 0.000 0.890 279 L HN 0.364 nan 8.230 nan 0.000 0.432 280 Q N -0.039 119.786 119.800 0.041 0.000 2.020 280 Q HA -0.239 4.031 4.340 -0.117 0.000 0.202 280 Q C 1.705 177.706 176.000 0.002 0.000 0.982 280 Q CA 2.061 57.897 55.803 0.055 0.000 0.838 280 Q CB 0.029 28.850 28.738 0.138 0.000 0.899 280 Q HN 0.423 nan 8.270 nan 0.000 0.423 281 D N -0.652 119.706 120.400 -0.069 0.000 2.183 281 D HA -0.110 4.460 4.640 -0.117 0.000 0.203 281 D C 0.858 176.959 176.300 -0.333 0.000 0.969 281 D CA 1.017 54.867 54.000 -0.250 0.000 0.842 281 D CB -0.003 40.530 40.800 -0.447 0.000 0.957 281 D HN 0.415 nan 8.370 nan 0.000 0.484 282 Y N 0.221 120.525 120.300 0.007 0.000 2.485 282 Y HA 0.235 4.715 4.550 -0.116 0.000 0.260 282 Y C 0.312 176.195 175.900 -0.029 0.000 1.173 282 Y CA -0.329 57.765 58.100 -0.010 0.000 1.252 282 Y CB 0.018 38.469 38.460 -0.014 0.000 1.123 282 Y HN -0.260 nan 8.280 nan 0.000 0.524 283 K N -0.621 119.822 120.400 0.071 0.000 3.148 283 K HA -0.210 4.040 4.320 -0.117 0.000 0.267 283 K C -0.576 176.024 176.600 -0.001 0.000 0.996 283 K CA 0.297 56.598 56.287 0.025 0.000 0.737 283 K CB -2.285 30.220 32.500 0.007 0.000 1.308 283 K HN 0.290 nan 8.250 nan 0.000 0.470 284 C N 0.954 120.260 119.300 0.010 0.000 2.634 284 C HA 0.040 4.430 4.460 -0.117 0.000 0.418 284 C C 2.339 177.271 174.990 -0.097 0.000 1.373 284 C CA 0.309 59.294 59.018 -0.055 0.000 1.756 284 C CB 0.213 27.934 27.740 -0.031 0.000 2.589 284 C HN 0.686 nan 8.230 nan 0.000 0.602 285 T N -0.810 113.641 114.554 -0.171 0.000 3.037 285 T HA 0.151 4.431 4.350 -0.117 0.000 0.252 285 T C 0.495 175.091 174.700 -0.174 0.000 1.073 285 T CA 0.617 62.616 62.100 -0.169 0.000 1.091 285 T CB 0.017 68.759 68.868 -0.210 0.000 0.935 285 T HN 0.842 nan 8.240 nan 0.000 0.488 286 S N -0.542 115.033 115.700 -0.208 0.000 2.596 286 S HA 0.759 5.159 4.470 -0.117 0.000 0.270 286 S C -1.556 172.959 174.600 -0.143 0.000 1.155 286 S CA -0.624 57.477 58.200 -0.164 0.000 0.827 286 S CB 2.095 65.204 63.200 -0.152 0.000 1.130 286 S HN 0.618 nan 8.310 nan 0.000 0.467 287 V N 1.343 121.205 119.914 -0.086 0.000 2.969 287 V HA 0.576 4.626 4.120 -0.117 0.000 0.304 287 V C -1.884 174.223 176.094 0.020 0.000 1.192 287 V CA -0.956 61.320 62.300 -0.040 0.000 0.962 287 V CB 1.829 33.625 31.823 -0.046 0.000 1.045 287 V HN 1.002 nan 8.190 nan 0.000 0.428 288 I N 6.977 127.596 120.570 0.081 0.000 2.307 288 I HA 0.430 4.530 4.170 -0.117 0.000 0.289 288 I C -0.171 175.989 176.117 0.071 0.000 1.021 288 I CA -0.239 61.149 61.300 0.146 0.000 1.224 288 I CB 1.211 39.378 38.000 0.279 0.000 1.376 288 I HN 0.385 nan 8.210 nan 0.000 0.470 289 L N 6.375 127.651 121.223 0.089 0.000 2.387 289 L HA 0.598 4.868 4.340 -0.117 0.000 0.266 289 L C 0.128 177.118 176.870 0.200 0.000 1.059 289 L CA -1.117 53.730 54.840 0.010 0.000 0.801 289 L CB 1.556 43.469 42.059 -0.243 0.000 1.223 289 L HN 0.366 nan 8.230 nan 0.000 0.456 290 V N -1.647 118.320 119.914 0.087 0.000 2.837 290 V HA 0.332 4.382 4.120 -0.117 0.000 0.310 290 V C -2.046 174.202 176.094 0.257 0.000 1.059 290 V CA -1.544 60.855 62.300 0.166 0.000 1.004 290 V CB 0.824 32.667 31.823 0.033 0.000 1.045 290 V HN 0.550 nan 8.190 nan 0.000 0.465 291 P HA -0.189 nan 4.420 nan 0.000 0.216 291 P C 1.830 179.242 177.300 0.187 0.000 1.154 291 P CA 2.579 65.805 63.100 0.210 0.000 0.865 291 P CB -0.159 31.561 31.700 0.033 0.000 0.789 292 T N -3.164 111.418 114.554 0.047 0.000 2.881 292 T HA -0.109 4.171 4.350 -0.117 0.000 0.270 292 T C 1.706 176.425 174.700 0.031 0.000 1.068 292 T CA 0.858 62.938 62.100 -0.034 0.000 1.131 292 T CB -0.984 67.839 68.868 -0.075 0.000 0.871 292 T HN -0.095 nan 8.240 nan 0.000 0.479 293 L N -0.293 120.943 121.223 0.021 0.000 2.275 293 L HA 0.194 4.464 4.340 -0.117 0.000 0.215 293 L C 2.247 179.173 176.870 0.092 0.000 1.119 293 L CA 1.202 56.055 54.840 0.021 0.000 0.790 293 L CB -1.515 40.440 42.059 -0.174 0.000 0.919 293 L HN 0.264 nan 8.230 nan 0.000 0.443 294 F N 0.313 120.306 119.950 0.071 0.000 2.234 294 F HA -0.131 4.326 4.527 -0.117 0.000 0.299 294 F C 2.536 178.382 175.800 0.077 0.000 1.087 294 F CA 1.077 59.122 58.000 0.074 0.000 1.340 294 F CB -0.564 38.458 39.000 0.037 0.000 1.031 294 F HN 0.064 nan 8.300 nan 0.000 0.500 295 A N 0.428 123.377 122.820 0.216 0.000 1.902 295 A HA -0.156 4.094 4.320 -0.117 0.000 0.217 295 A C 2.221 179.930 177.584 0.209 0.000 1.181 295 A CA 1.474 53.593 52.037 0.137 0.000 0.623 295 A CB -0.778 18.185 19.000 -0.063 0.000 0.818 295 A HN 0.248 nan 8.150 nan 0.000 0.443 296 I N -0.040 120.680 120.570 0.249 0.000 2.179 296 I HA -0.223 3.877 4.170 -0.117 0.000 0.242 296 I C 2.472 178.693 176.117 0.174 0.000 1.088 296 I CA 1.293 62.751 61.300 0.264 0.000 1.357 296 I CB -1.410 36.791 38.000 0.336 0.000 1.051 296 I HN 0.299 nan 8.210 nan 0.000 0.409 297 L N 0.284 121.592 121.223 0.142 0.000 2.093 297 L HA -0.193 4.077 4.340 -0.117 0.000 0.208 297 L C 2.293 179.237 176.870 0.125 0.000 1.085 297 L CA 1.127 56.024 54.840 0.095 0.000 0.755 297 L CB -0.687 41.420 42.059 0.080 0.000 0.904 297 L HN 0.279 nan 8.230 nan 0.000 0.435 298 N N 0.754 119.546 118.700 0.153 0.000 2.244 298 N HA -0.170 4.500 4.740 -0.117 0.000 0.183 298 N C 1.848 177.414 175.510 0.093 0.000 1.016 298 N CA 1.850 54.978 53.050 0.130 0.000 0.866 298 N CB 0.049 38.622 38.487 0.143 0.000 0.980 298 N HN 0.253 nan 8.380 nan 0.000 0.430 299 K N -0.053 120.412 120.400 0.108 0.000 2.361 299 K HA 0.173 4.423 4.320 -0.117 0.000 0.196 299 K C 1.045 177.686 176.600 0.067 0.000 1.039 299 K CA 0.464 56.808 56.287 0.094 0.000 1.001 299 K CB -0.677 31.903 32.500 0.134 0.000 0.795 299 K HN 0.232 nan 8.250 nan 0.000 0.495 300 S N 1.124 116.860 115.700 0.060 0.000 2.552 300 S HA 0.025 4.425 4.470 -0.117 0.000 0.289 300 S C 0.386 174.997 174.600 0.018 0.000 1.304 300 S CA -0.058 58.166 58.200 0.039 0.000 1.063 300 S CB 0.375 63.584 63.200 0.015 0.000 0.848 300 S HN 0.544 nan 8.310 nan 0.000 0.499 301 E N 3.671 123.887 120.200 0.026 0.000 2.465 301 E HA 0.184 4.464 4.350 -0.117 0.000 0.195 301 E C 0.548 177.161 176.600 0.022 0.000 1.028 301 E CA 0.038 56.446 56.400 0.014 0.000 0.899 301 E CB 0.209 29.917 29.700 0.014 0.000 1.032 301 E HN 0.641 nan 8.360 nan 0.000 0.468 302 L N 0.073 121.325 121.223 0.048 0.000 2.731 302 L HA 0.152 4.422 4.340 -0.117 0.000 0.240 302 L C 1.877 178.840 176.870 0.155 0.000 1.120 302 L CA 0.017 54.925 54.840 0.113 0.000 0.913 302 L CB 0.112 42.298 42.059 0.212 0.000 1.213 302 L HN 0.183 nan 8.230 nan 0.000 0.515 303 L N 0.331 121.577 121.223 0.038 0.000 2.051 303 L HA -0.309 3.961 4.340 -0.117 0.000 0.214 303 L C 2.216 179.095 176.870 0.015 0.000 1.076 303 L CA 1.745 56.568 54.840 -0.028 0.000 0.758 303 L CB -0.736 41.188 42.059 -0.226 0.000 0.890 303 L HN 0.514 nan 8.230 nan 0.000 0.433 304 N N -0.093 118.595 118.700 -0.020 0.000 2.443 304 N HA -0.137 4.533 4.740 -0.117 0.000 0.184 304 N C 1.466 176.948 175.510 -0.046 0.000 1.037 304 N CA 0.802 53.829 53.050 -0.039 0.000 0.896 304 N CB 0.235 38.694 38.487 -0.048 0.000 0.959 304 N HN 0.222 nan 8.380 nan 0.000 0.442 305 K N -0.413 119.954 120.400 -0.055 0.000 2.459 305 K HA 0.064 4.314 4.320 -0.117 0.000 0.193 305 K C -0.379 175.970 176.600 -0.419 0.000 1.030 305 K CA 0.401 56.536 56.287 -0.254 0.000 1.026 305 K CB -0.276 31.998 32.500 -0.377 0.000 0.809 305 K HN 0.272 nan 8.250 nan 0.000 0.504 306 Y N -0.089 120.182 120.300 -0.050 0.000 2.524 306 Y HA 0.416 4.896 4.550 -0.117 0.000 0.344 306 Y C -0.020 175.856 175.900 -0.040 0.000 1.012 306 Y CA -2.037 56.039 58.100 -0.040 0.000 1.068 306 Y CB 1.143 39.583 38.460 -0.033 0.000 1.249 306 Y HN -0.097 nan 8.280 nan 0.000 0.468 307 D N 2.641 123.116 120.400 0.125 0.000 2.374 307 D HA 0.173 4.743 4.640 -0.117 0.000 0.240 307 D C -0.188 176.162 176.300 0.083 0.000 1.229 307 D CA 0.412 54.452 54.000 0.068 0.000 0.895 307 D CB 0.372 41.193 40.800 0.035 0.000 1.046 307 D HN 0.599 nan 8.370 nan 0.000 0.498 308 L N 2.784 124.051 121.223 0.074 0.000 2.857 308 L HA 0.054 4.324 4.340 -0.117 0.000 0.249 308 L C 2.037 178.960 176.870 0.088 0.000 1.172 308 L CA -0.102 54.796 54.840 0.097 0.000 0.980 308 L CB 0.074 42.211 42.059 0.130 0.000 1.299 308 L HN 0.314 nan 8.230 nan 0.000 0.535 309 S N -1.197 114.533 115.700 0.051 0.000 2.442 309 S HA -0.152 4.248 4.470 -0.117 0.000 0.236 309 S C 1.359 175.975 174.600 0.028 0.000 1.007 309 S CA 1.315 59.537 58.200 0.037 0.000 0.965 309 S CB -0.394 62.818 63.200 0.019 0.000 0.773 309 S HN 0.504 nan 8.310 nan 0.000 0.504 310 N N 0.743 119.455 118.700 0.020 0.000 2.409 310 N HA 0.177 4.847 4.740 -0.117 0.000 0.179 310 N C -0.002 175.497 175.510 -0.017 0.000 1.032 310 N CA 0.162 53.209 53.050 -0.004 0.000 0.898 310 N CB -0.213 38.267 38.487 -0.012 0.000 0.971 310 N HN 0.313 nan 8.380 nan 0.000 0.441 311 L N 1.589 122.815 121.223 0.005 0.000 2.385 311 L HA 0.089 4.359 4.340 -0.117 0.000 0.281 311 L C 0.688 177.548 176.870 -0.016 0.000 1.106 311 L CA 0.037 54.861 54.840 -0.027 0.000 0.856 311 L CB 0.774 42.814 42.059 -0.032 0.000 1.186 311 L HN 0.055 nan 8.230 nan 0.000 0.453 312 V N 1.109 120.996 119.914 -0.046 0.000 3.477 312 V HA 0.443 4.493 4.120 -0.117 0.000 0.297 312 V C 0.277 176.348 176.094 -0.038 0.000 1.433 312 V CA -0.114 62.170 62.300 -0.027 0.000 1.052 312 V CB -0.215 31.591 31.823 -0.027 0.000 0.895 312 V HN 0.785 nan 8.190 nan 0.000 0.438 313 E N 0.448 120.606 120.200 -0.070 0.000 2.291 313 E HA 0.637 4.917 4.350 -0.117 0.000 0.276 313 E C -1.782 174.764 176.600 -0.089 0.000 0.896 313 E CA -0.708 55.658 56.400 -0.057 0.000 0.774 313 E CB 2.488 32.166 29.700 -0.037 0.000 1.227 313 E HN 0.448 nan 8.360 nan 0.000 0.413 314 I N 3.328 123.856 120.570 -0.070 0.000 2.436 314 I HA 0.630 4.730 4.170 -0.117 0.000 0.289 314 I C -0.138 176.015 176.117 0.060 0.000 1.010 314 I CA -0.558 60.698 61.300 -0.074 0.000 1.098 314 I CB 1.767 39.657 38.000 -0.182 0.000 1.266 314 I HN 0.590 nan 8.210 nan 0.000 0.434 315 A N 4.422 127.304 122.820 0.103 0.000 2.347 315 A HA 0.961 5.211 4.320 -0.117 0.000 0.301 315 A C -0.477 177.286 177.584 0.297 0.000 1.163 315 A CA -0.473 51.672 52.037 0.180 0.000 0.860 315 A CB 1.796 20.891 19.000 0.160 0.000 1.367 315 A HN 0.691 nan 8.150 nan 0.000 0.461 316 S N -1.565 114.301 115.700 0.277 0.000 2.556 316 S HA 0.881 5.281 4.470 -0.117 0.000 0.271 316 S C -0.374 174.355 174.600 0.215 0.000 1.135 316 S CA 0.052 58.446 58.200 0.324 0.000 0.858 316 S CB 1.436 64.787 63.200 0.251 0.000 1.114 316 S HN 2.358 nan 8.310 nan 0.000 0.468 317 G N -0.941 108.006 108.800 0.245 0.000 2.600 317 G HA2 0.674 4.564 3.960 -0.117 0.000 0.293 317 G HA3 0.674 4.564 3.960 -0.117 0.000 0.293 317 G C 0.484 175.327 174.900 -0.095 0.000 1.408 317 G CA -0.078 44.960 45.100 -0.103 0.000 0.782 317 G HN 2.177 nan 8.290 nan 0.000 0.482 318 G N -1.335 107.271 108.800 -0.323 0.000 2.363 318 G HA2 0.310 4.200 3.960 -0.117 0.000 0.238 318 G HA3 0.310 4.200 3.960 -0.117 0.000 0.238 318 G C 0.625 175.536 174.900 0.019 0.000 1.062 318 G CA 1.479 46.509 45.100 -0.117 0.000 0.629 318 G HN 2.491 nan 8.290 nan 0.000 0.514 319 A N -0.509 122.335 122.820 0.040 0.000 2.610 319 A HA 0.790 5.040 4.320 -0.117 0.000 0.291 319 A C -3.079 174.521 177.584 0.027 0.000 1.086 319 A CA -0.548 51.517 52.037 0.046 0.000 0.677 319 A CB 0.763 19.790 19.000 0.045 0.000 1.278 319 A HN 0.238 nan 8.150 nan 0.000 0.414 320 P HA 0.344 nan 4.420 nan 0.000 0.264 320 P C -0.893 176.384 177.300 -0.039 0.000 1.193 320 P CA 0.117 63.212 63.100 -0.007 0.000 0.763 320 P CB 0.316 32.017 31.700 0.002 0.000 0.810 321 L N 3.009 124.185 121.223 -0.079 0.000 2.296 321 L HA 0.411 4.681 4.340 -0.117 0.000 0.286 321 L C 0.176 176.965 176.870 -0.135 0.000 1.023 321 L CA -0.439 54.302 54.840 -0.164 0.000 0.812 321 L CB 1.410 43.294 42.059 -0.293 0.000 1.223 321 L HN 0.261 nan 8.230 nan 0.000 0.421 322 S N 4.196 119.821 115.700 -0.124 0.000 2.546 322 S HA 0.002 4.402 4.470 -0.117 0.000 0.290 322 S C 1.377 175.921 174.600 -0.093 0.000 1.262 322 S CA 0.454 58.608 58.200 -0.077 0.000 1.083 322 S CB 0.068 63.238 63.200 -0.050 0.000 0.859 322 S HN 0.887 nan 8.310 nan 0.000 0.495 323 K N 3.841 124.214 120.400 -0.045 0.000 2.044 323 K HA -0.208 4.042 4.320 -0.117 0.000 0.210 323 K C 1.488 178.071 176.600 -0.028 0.000 1.049 323 K CA 2.239 58.507 56.287 -0.031 0.000 0.927 323 K CB -0.196 32.316 32.500 0.020 0.000 0.713 323 K HN 0.712 nan 8.250 nan 0.000 0.443 324 E N 0.177 120.371 120.200 -0.010 0.000 2.106 324 E HA -0.119 4.161 4.350 -0.117 0.000 0.192 324 E C 1.934 178.539 176.600 0.009 0.000 0.984 324 E CA 1.154 57.558 56.400 0.007 0.000 0.806 324 E CB -0.025 29.686 29.700 0.020 0.000 0.750 324 E HN 0.111 nan 8.360 nan 0.000 0.458 325 V N 0.421 120.329 119.914 -0.010 0.000 2.307 325 V HA -0.185 3.865 4.120 -0.117 0.000 0.245 325 V C 2.261 178.357 176.094 0.004 0.000 1.045 325 V CA 1.981 64.285 62.300 0.007 0.000 1.024 325 V CB -1.120 30.698 31.823 -0.008 0.000 0.651 325 V HN 0.431 nan 8.190 nan 0.000 0.449 326 G N -0.527 108.196 108.800 -0.130 0.000 2.440 326 G HA2 -0.247 3.643 3.960 -0.117 0.000 0.218 326 G HA3 -0.247 3.643 3.960 -0.117 0.000 0.218 326 G C 1.479 176.404 174.900 0.042 0.000 1.154 326 G CA 0.925 45.938 45.100 -0.146 0.000 0.767 326 G HN 0.571 nan 8.290 nan 0.000 0.552 327 E N 0.390 120.604 120.200 0.024 0.000 2.106 327 E HA 0.026 4.306 4.350 -0.117 0.000 0.192 327 E C 2.903 179.550 176.600 0.078 0.000 0.984 327 E CA 0.665 57.094 56.400 0.049 0.000 0.806 327 E CB -0.141 29.577 29.700 0.030 0.000 0.750 327 E HN 0.416 nan 8.360 nan 0.000 0.458 328 A N 0.758 123.627 122.820 0.082 0.000 1.902 328 A HA -0.140 4.110 4.320 -0.117 0.000 0.217 328 A C 2.464 180.134 177.584 0.143 0.000 1.181 328 A CA 1.133 53.226 52.037 0.093 0.000 0.623 328 A CB -0.582 18.467 19.000 0.082 0.000 0.818 328 A HN 0.119 nan 8.150 nan 0.000 0.443 329 V N -0.175 119.866 119.914 0.212 0.000 2.358 329 V HA -0.204 3.845 4.120 -0.117 0.000 0.246 329 V C 3.063 179.355 176.094 0.330 0.000 1.047 329 V CA 1.790 64.275 62.300 0.307 0.000 1.035 329 V CB -1.209 30.867 31.823 0.422 0.000 0.658 329 V HN 0.610 nan 8.190 nan 0.000 0.452 330 A N 0.243 123.209 122.820 0.244 0.000 1.908 330 A HA -0.300 3.950 4.320 -0.117 0.000 0.218 330 A C 2.301 179.995 177.584 0.183 0.000 1.181 330 A CA 2.363 54.517 52.037 0.196 0.000 0.627 330 A CB -0.555 18.523 19.000 0.130 0.000 0.818 330 A HN 0.456 nan 8.150 nan 0.000 0.445 331 R N -0.042 120.539 120.500 0.136 0.000 2.081 331 R HA -0.057 4.213 4.340 -0.117 0.000 0.235 331 R C 2.301 178.646 176.300 0.075 0.000 1.131 331 R CA 1.754 57.908 56.100 0.090 0.000 0.960 331 R CB -0.423 29.914 30.300 0.061 0.000 0.856 331 R HN 0.581 nan 8.270 nan 0.000 0.436 332 R N -1.222 119.328 120.500 0.082 0.000 2.105 332 R HA -0.129 4.141 4.340 -0.117 0.000 0.239 332 R C 1.505 177.708 176.300 -0.161 0.000 1.135 332 R CA 1.496 57.567 56.100 -0.048 0.000 0.967 332 R CB -0.293 29.957 30.300 -0.083 0.000 0.861 332 R HN 0.248 nan 8.270 nan 0.000 0.442 333 F N 0.432 120.380 119.950 -0.005 0.000 2.732 333 F HA 0.111 4.568 4.527 -0.116 0.000 0.303 333 F C 0.640 176.435 175.800 -0.007 0.000 1.110 333 F CA -0.241 57.749 58.000 -0.015 0.000 1.355 333 F CB -0.189 38.795 39.000 -0.025 0.000 1.081 333 F HN 0.018 nan 8.300 nan 0.000 0.565 334 N N 1.214 119.986 118.700 0.121 0.000 2.735 334 N HA -0.221 4.449 4.740 -0.117 0.000 0.248 334 N C -0.873 174.689 175.510 0.087 0.000 1.083 334 N CA 0.400 53.496 53.050 0.077 0.000 0.703 334 N CB -1.306 37.205 38.487 0.040 0.000 1.005 334 N HN 0.258 nan 8.380 nan 0.000 0.550 335 L N -0.439 120.851 121.223 0.112 0.000 2.334 335 L HA 0.425 4.695 4.340 -0.117 0.000 0.275 335 L C -0.773 176.134 176.870 0.061 0.000 1.036 335 L CA -1.994 52.893 54.840 0.080 0.000 0.807 335 L CB 0.888 42.994 42.059 0.079 0.000 1.231 335 L HN -0.111 nan 8.230 nan 0.000 0.438 336 P HA -0.081 nan 4.420 nan 0.000 0.216 336 P C 0.345 177.666 177.300 0.034 0.000 1.153 336 P CA 0.727 63.846 63.100 0.032 0.000 0.858 336 P CB 0.252 31.964 31.700 0.021 0.000 0.789 337 G N -2.977 105.846 108.800 0.039 0.000 2.451 337 G HA2 0.374 4.264 3.960 -0.117 0.000 0.292 337 G HA3 0.374 4.264 3.960 -0.117 0.000 0.292 337 G C -1.780 173.150 174.900 0.051 0.000 1.427 337 G CA -0.575 44.548 45.100 0.040 0.000 0.792 337 G HN -0.147 nan 8.290 nan 0.000 0.498 338 V N 1.337 121.287 119.914 0.059 0.000 2.461 338 V HA 0.381 4.431 4.120 -0.117 0.000 0.275 338 V C 0.854 176.981 176.094 0.054 0.000 1.047 338 V CA -0.448 61.906 62.300 0.090 0.000 0.955 338 V CB 0.959 32.854 31.823 0.120 0.000 0.988 338 V HN 0.643 nan 8.190 nan 0.000 0.471 339 R N 3.388 123.927 120.500 0.065 0.000 2.615 339 R HA 0.537 4.807 4.340 -0.117 0.000 0.270 339 R C -0.363 175.977 176.300 0.066 0.000 1.081 339 R CA -0.410 55.720 56.100 0.051 0.000 1.154 339 R CB 0.793 31.125 30.300 0.054 0.000 1.063 339 R HN 0.721 nan 8.270 nan 0.000 0.519 340 Q N -0.609 119.217 119.800 0.043 0.000 2.418 340 Q HA 0.517 4.787 4.340 -0.117 0.000 0.282 340 Q C -1.499 174.520 176.000 0.032 0.000 1.044 340 Q CA -0.635 55.190 55.803 0.038 0.000 0.813 340 Q CB 2.591 31.325 28.738 -0.007 0.000 1.428 340 Q HN 0.792 nan 8.270 nan 0.000 0.402 341 G N 1.005 109.816 108.800 0.018 0.000 2.571 341 G HA2 0.539 4.429 3.960 -0.117 0.000 0.304 341 G HA3 0.539 4.429 3.960 -0.117 0.000 0.304 341 G C -2.393 172.486 174.900 -0.034 0.000 1.314 341 G CA -0.341 44.750 45.100 -0.016 0.000 0.975 341 G HN 0.476 nan 8.290 nan 0.000 0.485 342 Y N 1.012 121.207 120.300 -0.176 0.000 2.373 342 Y HA 0.722 5.203 4.550 -0.116 0.000 0.336 342 Y C 0.028 175.808 175.900 -0.200 0.000 0.979 342 Y CA -0.436 57.554 58.100 -0.183 0.000 1.080 342 Y CB 1.907 40.285 38.460 -0.137 0.000 1.190 342 Y HN 0.948 nan 8.280 nan 0.000 0.446 343 G N 4.179 112.533 108.800 -0.744 0.000 2.663 343 G HA2 0.618 4.508 3.960 -0.117 0.000 0.299 343 G HA3 0.618 4.508 3.960 -0.117 0.000 0.299 343 G C -2.601 171.963 174.900 -0.560 0.000 1.372 343 G CA -1.048 43.617 45.100 -0.725 0.000 0.781 343 G HN 0.592 nan 8.290 nan 0.000 0.491 344 L N -0.780 120.222 121.223 -0.369 0.000 2.350 344 L HA 0.538 4.808 4.340 -0.117 0.000 0.260 344 L C 1.689 178.488 176.870 -0.119 0.000 1.015 344 L CA -0.490 54.236 54.840 -0.191 0.000 0.821 344 L CB 1.864 43.839 42.059 -0.140 0.000 1.370 344 L HN 0.620 nan 8.230 nan 0.000 0.416 345 T N -0.784 113.732 114.554 -0.064 0.000 2.699 345 T HA -0.174 4.106 4.350 -0.117 0.000 0.268 345 T C 1.175 175.847 174.700 -0.046 0.000 1.036 345 T CA 1.911 63.979 62.100 -0.054 0.000 1.147 345 T CB -0.055 68.785 68.868 -0.046 0.000 0.862 345 T HN 0.569 nan 8.240 nan 0.000 0.446 346 E N 0.794 120.967 120.200 -0.045 0.000 2.418 346 E HA -0.022 4.258 4.350 -0.117 0.000 0.197 346 E C 1.983 178.530 176.600 -0.089 0.000 1.026 346 E CA 0.928 57.282 56.400 -0.077 0.000 0.862 346 E CB -0.123 29.532 29.700 -0.074 0.000 0.799 346 E HN 0.631 nan 8.360 nan 0.000 0.518 347 T N -3.896 110.591 114.554 -0.111 0.000 3.176 347 T HA 0.225 4.505 4.350 -0.117 0.000 0.263 347 T C 0.882 175.461 174.700 -0.202 0.000 1.021 347 T CA 0.304 62.327 62.100 -0.127 0.000 0.905 347 T CB 0.113 68.862 68.868 -0.198 0.000 1.057 347 T HN 0.001 nan 8.240 nan 0.000 0.558 348 T N 0.366 114.786 114.554 -0.223 0.000 13.275 348 T HA -0.270 4.010 4.350 -0.117 0.000 0.419 348 T C 0.523 174.995 174.700 -0.380 0.000 1.444 348 T CA 1.718 63.561 62.100 -0.429 0.000 2.363 348 T CB -1.752 66.758 68.868 -0.598 0.000 2.804 348 T HN 0.780 nan 8.240 nan 0.000 0.610 349 S N -0.291 115.218 115.700 -0.319 0.000 2.998 349 S HA 0.748 5.148 4.470 -0.117 0.000 0.321 349 S C -1.058 173.399 174.600 -0.239 0.000 1.171 349 S CA 0.122 58.218 58.200 -0.173 0.000 0.882 349 S CB 1.262 64.392 63.200 -0.116 0.000 1.301 349 S HN 1.210 nan 8.310 nan 0.000 0.629 350 A N 1.668 124.369 122.820 -0.198 0.000 2.488 350 A HA 0.411 4.661 4.320 -0.117 0.000 0.249 350 A C 1.016 178.373 177.584 -0.377 0.000 1.083 350 A CA -0.132 51.744 52.037 -0.268 0.000 0.768 350 A CB -0.431 18.469 19.000 -0.167 0.000 1.017 350 A HN 0.891 nan 8.150 nan 0.000 0.496 351 I N 0.178 120.467 120.570 -0.468 0.000 4.082 351 I HA 0.429 4.529 4.170 -0.117 0.000 0.337 351 I C -0.145 175.728 176.117 -0.406 0.000 1.352 351 I CA 0.436 61.349 61.300 -0.644 0.000 1.097 351 I CB -0.663 36.702 38.000 -1.060 0.000 1.048 351 I HN 0.397 nan 8.210 nan 0.000 0.393 352 I N 2.583 123.032 120.570 -0.203 0.000 2.447 352 I HA 0.503 4.603 4.170 -0.117 0.000 0.287 352 I C -0.909 175.188 176.117 -0.033 0.000 1.023 352 I CA -0.427 60.808 61.300 -0.108 0.000 1.083 352 I CB 2.454 40.423 38.000 -0.051 0.000 1.245 352 I HN -0.079 nan 8.210 nan 0.000 0.434 353 I N 4.211 124.794 120.570 0.022 0.000 2.722 353 I HA 0.239 4.339 4.170 -0.117 0.000 0.295 353 I C 0.036 176.206 176.117 0.089 0.000 1.161 353 I CA -0.777 60.565 61.300 0.070 0.000 1.032 353 I CB 2.733 40.802 38.000 0.115 0.000 1.244 353 I HN 0.515 nan 8.210 nan 0.000 0.421 354 T N 2.877 117.453 114.554 0.036 0.000 2.784 354 T HA 0.256 4.536 4.350 -0.117 0.000 0.291 354 T C -2.486 172.170 174.700 -0.073 0.000 0.942 354 T CA -1.307 60.800 62.100 0.010 0.000 1.161 354 T CB 0.027 68.900 68.868 0.007 0.000 0.885 354 T HN 0.201 nan 8.240 nan 0.000 0.534 355 P HA 0.276 nan 4.420 nan 0.000 0.281 355 P C -0.040 177.140 177.300 -0.200 0.000 1.252 355 P CA -0.431 62.432 63.100 -0.396 0.000 0.778 355 P CB 0.559 31.982 31.700 -0.461 0.000 0.895 356 E N 2.485 122.566 120.200 -0.198 0.000 2.480 356 E HA 0.251 4.530 4.350 -0.117 0.000 0.258 356 E C 1.392 177.946 176.600 -0.077 0.000 0.984 356 E CA 1.588 57.929 56.400 -0.100 0.000 0.930 356 E CB -0.765 28.886 29.700 -0.081 0.000 0.936 356 E HN 0.770 nan 8.360 nan 0.000 0.466 357 G N 4.123 112.902 108.800 -0.035 0.000 2.157 357 G HA2 -0.260 3.630 3.960 -0.117 0.000 0.248 357 G HA3 -0.260 3.630 3.960 -0.117 0.000 0.248 357 G C 0.084 174.990 174.900 0.009 0.000 0.979 357 G CA 0.231 45.324 45.100 -0.013 0.000 0.650 357 G HN 0.646 nan 8.290 nan 0.000 0.529 358 D N 0.972 121.385 120.400 0.021 0.000 2.735 358 D HA 0.367 4.937 4.640 -0.117 0.000 0.291 358 D C -0.536 175.867 176.300 0.172 0.000 1.205 358 D CA -0.476 53.578 54.000 0.090 0.000 0.777 358 D CB 0.161 40.995 40.800 0.057 0.000 1.234 358 D HN 0.158 nan 8.370 nan 0.000 0.520 359 D N 0.844 121.288 120.400 0.073 0.000 2.312 359 D HA 0.481 5.051 4.640 -0.117 0.000 0.248 359 D C -0.027 176.169 176.300 -0.172 0.000 1.086 359 D CA -0.097 53.899 54.000 -0.007 0.000 0.948 359 D CB 1.429 42.219 40.800 -0.017 0.000 1.162 359 D HN 0.045 nan 8.370 nan 0.000 0.446 360 K N 0.709 120.940 120.400 -0.282 0.000 2.589 360 K HA 0.337 4.587 4.320 -0.117 0.000 0.253 360 K C -3.006 173.496 176.600 -0.164 0.000 0.974 360 K CA -1.367 54.705 56.287 -0.358 0.000 0.835 360 K CB 1.401 33.351 32.500 -0.915 0.000 1.272 360 K HN -0.015 nan 8.250 nan 0.000 0.444 361 P HA 0.113 nan 4.420 nan 0.000 0.261 361 P C 0.549 177.912 177.300 0.106 0.000 1.183 361 P CA 1.356 64.468 63.100 0.020 0.000 0.761 361 P CB 0.719 32.443 31.700 0.039 0.000 0.785 362 G N 2.098 110.930 108.800 0.054 0.000 2.205 362 G HA2 -0.220 3.670 3.960 -0.117 0.000 0.261 362 G HA3 -0.220 3.670 3.960 -0.117 0.000 0.261 362 G C 0.489 175.337 174.900 -0.087 0.000 0.980 362 G CA 0.048 45.218 45.100 0.116 0.000 0.632 362 G HN 0.876 nan 8.290 nan 0.000 0.533 363 A N 0.213 122.762 122.820 -0.453 0.000 2.407 363 A HA 0.735 4.985 4.320 -0.117 0.000 0.248 363 A C 1.505 178.805 177.584 -0.474 0.000 1.082 363 A CA 1.125 52.540 52.037 -1.037 0.000 0.785 363 A CB 0.598 19.062 19.000 -0.894 0.000 1.020 363 A HN 0.842 nan 8.150 nan 0.000 0.489 364 S N 0.335 115.769 115.700 -0.443 0.000 2.461 364 S HA 0.387 4.787 4.470 -0.117 0.000 0.228 364 S C 1.082 175.624 174.600 -0.096 0.000 1.005 364 S CA 0.921 59.000 58.200 -0.202 0.000 0.942 364 S CB -0.274 62.806 63.200 -0.199 0.000 0.776 364 S HN 1.915 nan 8.310 nan 0.000 0.514 365 G N 0.644 109.403 108.800 -0.069 0.000 2.250 365 G HA2 0.085 3.975 3.960 -0.117 0.000 0.252 365 G HA3 0.085 3.975 3.960 -0.117 0.000 0.252 365 G C -1.712 173.236 174.900 0.081 0.000 1.325 365 G CA -0.968 44.156 45.100 0.041 0.000 1.091 365 G HN 0.162 nan 8.290 nan 0.000 0.476 366 K N -0.756 119.696 120.400 0.087 0.000 2.350 366 K HA 0.667 4.917 4.320 -0.117 0.000 0.241 366 K C -0.184 176.432 176.600 0.027 0.000 0.994 366 K CA -0.887 55.459 56.287 0.099 0.000 0.839 366 K CB 2.784 35.333 32.500 0.082 0.000 1.244 366 K HN 0.420 nan 8.250 nan 0.000 0.443 367 V N 2.696 122.569 119.914 -0.068 0.000 2.599 367 V HA -0.037 4.013 4.120 -0.117 0.000 0.300 367 V C 0.611 176.533 176.094 -0.287 0.000 1.034 367 V CA -0.312 61.871 62.300 -0.195 0.000 1.115 367 V CB 0.393 32.131 31.823 -0.142 0.000 0.934 367 V HN 0.558 nan 8.190 nan 0.000 0.485 368 V N 4.227 123.892 119.914 -0.415 0.000 3.051 368 V HA 0.336 4.386 4.120 -0.117 0.000 0.306 368 V C -2.192 173.617 176.094 -0.475 0.000 1.083 368 V CA -2.066 59.795 62.300 -0.732 0.000 1.104 368 V CB -0.113 31.156 31.823 -0.924 0.000 1.027 368 V HN 0.720 nan 8.190 nan 0.000 0.483 369 P HA 0.202 nan 4.420 nan 0.000 0.264 369 P C 0.562 177.949 177.300 0.145 0.000 1.183 369 P CA 0.563 63.596 63.100 -0.111 0.000 0.763 369 P CB 0.071 31.772 31.700 0.001 0.000 0.807 370 L N -1.823 119.439 121.223 0.066 0.000 5.044 370 L HA -0.257 4.013 4.340 -0.117 0.000 0.412 370 L C 0.285 177.119 176.870 -0.061 0.000 0.971 370 L CA 0.526 55.380 54.840 0.023 0.000 1.411 370 L CB -1.921 40.159 42.059 0.034 0.000 1.884 370 L HN 0.316 nan 8.230 nan 0.000 0.631 371 F N 0.584 120.471 119.950 -0.105 0.000 2.450 371 F HA 0.642 5.097 4.527 -0.118 0.000 0.328 371 F C 0.757 176.485 175.800 -0.119 0.000 1.068 371 F CA -0.214 57.708 58.000 -0.131 0.000 1.007 371 F CB 1.389 40.298 39.000 -0.151 0.000 1.251 371 F HN -0.219 nan 8.300 nan 0.000 0.492 372 K N 1.104 121.506 120.400 0.003 0.000 2.435 372 K HA 0.879 5.129 4.320 -0.117 0.000 0.251 372 K C -1.534 175.213 176.600 0.245 0.000 0.954 372 K CA -1.114 55.221 56.287 0.081 0.000 0.820 372 K CB 2.410 34.925 32.500 0.026 0.000 1.292 372 K HN 0.616 nan 8.250 nan 0.000 0.436 373 A N 1.771 124.750 122.820 0.266 0.000 2.539 373 A HA 0.725 4.975 4.320 -0.117 0.000 0.296 373 A C -1.541 176.175 177.584 0.221 0.000 1.073 373 A CA -0.816 51.371 52.037 0.250 0.000 0.700 373 A CB 1.467 20.353 19.000 -0.190 0.000 1.296 373 A HN 0.791 nan 8.150 nan 0.000 0.405 374 K N -0.359 120.105 120.400 0.107 0.000 2.522 374 K HA 0.807 5.057 4.320 -0.117 0.000 0.275 374 K C -1.746 174.914 176.600 0.101 0.000 1.006 374 K CA -0.860 55.426 56.287 -0.002 0.000 0.890 374 K CB 2.012 34.292 32.500 -0.366 0.000 1.475 374 K HN 0.382 nan 8.250 nan 0.000 0.441 375 V N 2.372 122.379 119.914 0.155 0.000 2.487 375 V HA 0.440 4.490 4.120 -0.117 0.000 0.298 375 V C -0.169 175.945 176.094 0.035 0.000 1.028 375 V CA -0.765 61.626 62.300 0.150 0.000 0.860 375 V CB 1.109 33.086 31.823 0.256 0.000 0.991 375 V HN 0.781 nan 8.190 nan 0.000 0.427 376 I N 0.123 120.683 120.570 -0.017 0.000 2.562 376 I HA 0.606 4.706 4.170 -0.117 0.000 0.301 376 I C -0.006 176.110 176.117 -0.002 0.000 1.003 376 I CA -0.579 60.695 61.300 -0.043 0.000 1.127 376 I CB 1.740 39.681 38.000 -0.099 0.000 1.304 376 I HN 0.542 nan 8.210 nan 0.000 0.446 377 D N 4.701 125.099 120.400 -0.005 0.000 2.458 377 D HA 0.049 4.619 4.640 -0.117 0.000 0.243 377 D C 1.090 177.401 176.300 0.018 0.000 1.146 377 D CA 0.148 54.151 54.000 0.004 0.000 0.877 377 D CB 1.260 42.059 40.800 -0.003 0.000 1.176 377 D HN 0.691 nan 8.370 nan 0.000 0.461 378 L N 3.067 124.304 121.223 0.024 0.000 2.187 378 L HA -0.179 4.091 4.340 -0.117 0.000 0.213 378 L C 1.653 178.544 176.870 0.034 0.000 1.100 378 L CA 0.955 55.817 54.840 0.037 0.000 0.765 378 L CB -0.222 41.858 42.059 0.035 0.000 0.904 378 L HN 0.450 nan 8.230 nan 0.000 0.437 379 D N -1.230 119.182 120.400 0.021 0.000 2.414 379 D HA -0.074 4.496 4.640 -0.117 0.000 0.237 379 D C 2.217 178.527 176.300 0.018 0.000 0.975 379 D CA 1.831 55.842 54.000 0.017 0.000 0.917 379 D CB -0.091 40.712 40.800 0.006 0.000 1.061 379 D HN 0.297 nan 8.370 nan 0.000 0.480 380 T N -0.983 113.579 114.554 0.012 0.000 3.043 380 T HA -0.023 4.257 4.350 -0.117 0.000 0.263 380 T C 0.963 175.672 174.700 0.016 0.000 1.094 380 T CA 0.437 62.543 62.100 0.010 0.000 1.127 380 T CB 0.169 69.038 68.868 0.002 0.000 0.905 380 T HN -0.108 nan 8.240 nan 0.000 0.490 381 K N 0.182 120.595 120.400 0.021 0.000 3.407 381 K HA -0.131 4.119 4.320 -0.117 0.000 0.312 381 K C -0.272 176.319 176.600 -0.016 0.000 1.302 381 K CA 0.891 57.194 56.287 0.026 0.000 0.931 381 K CB -2.076 30.466 32.500 0.069 0.000 1.257 381 K HN 0.570 nan 8.250 nan 0.000 0.454 382 K N 1.751 122.139 120.400 -0.020 0.000 2.154 382 K HA 0.240 4.490 4.320 -0.117 0.000 0.264 382 K C 0.882 177.451 176.600 -0.050 0.000 1.008 382 K CA 0.057 56.322 56.287 -0.036 0.000 0.937 382 K CB 0.883 33.371 32.500 -0.019 0.000 1.002 382 K HN 0.268 nan 8.250 nan 0.000 0.469 383 S N 2.072 117.731 115.700 -0.068 0.000 2.579 383 S HA 0.247 4.647 4.470 -0.117 0.000 0.275 383 S C 0.023 174.620 174.600 -0.005 0.000 1.345 383 S CA -0.628 57.537 58.200 -0.059 0.000 1.031 383 S CB 0.303 63.456 63.200 -0.078 0.000 0.892 383 S HN 0.408 nan 8.310 nan 0.000 0.529 384 L N 1.666 122.911 121.223 0.036 0.000 2.333 384 L HA 0.653 4.923 4.340 -0.117 0.000 0.269 384 L C 1.157 178.080 176.870 0.089 0.000 1.010 384 L CA -0.965 53.897 54.840 0.036 0.000 0.818 384 L CB 1.762 43.826 42.059 0.008 0.000 1.306 384 L HN 0.963 nan 8.230 nan 0.000 0.430 385 G N 1.037 109.845 108.800 0.013 0.000 2.570 385 G HA2 0.368 4.258 3.960 -0.117 0.000 0.276 385 G HA3 0.368 4.258 3.960 -0.117 0.000 0.276 385 G C -2.530 172.169 174.900 -0.335 0.000 1.346 385 G CA -0.837 44.258 45.100 -0.008 0.000 1.034 385 G HN 0.366 nan 8.290 nan 0.000 0.512 386 P HA 0.073 nan 4.420 nan 0.000 0.272 386 P C -0.395 176.647 177.300 -0.430 0.000 1.223 386 P CA -0.152 62.491 63.100 -0.763 0.000 0.784 386 P CB 0.522 32.034 31.700 -0.313 0.000 0.923 387 N N -0.575 117.901 118.700 -0.372 0.000 2.747 387 N HA -0.148 4.522 4.740 -0.117 0.000 0.249 387 N C -0.576 174.725 175.510 -0.349 0.000 1.107 387 N CA 0.922 53.763 53.050 -0.349 0.000 0.707 387 N CB -0.932 37.384 38.487 -0.285 0.000 1.054 387 N HN 0.532 nan 8.380 nan 0.000 0.555 388 R N 0.673 121.008 120.500 -0.276 0.000 2.476 388 R HA 0.349 4.619 4.340 -0.117 0.000 0.305 388 R C 0.315 176.561 176.300 -0.090 0.000 0.965 388 R CA -0.541 55.449 56.100 -0.184 0.000 0.867 388 R CB 1.568 31.784 30.300 -0.141 0.000 1.176 388 R HN 0.102 nan 8.270 nan 0.000 0.447 389 R N 0.612 121.067 120.500 -0.075 0.000 2.390 389 R HA 0.565 4.835 4.340 -0.117 0.000 0.291 389 R C 0.500 176.818 176.300 0.030 0.000 1.070 389 R CA 0.106 56.217 56.100 0.019 0.000 1.014 389 R CB 1.221 31.523 30.300 0.003 0.000 1.007 389 R HN 0.835 nan 8.270 nan 0.000 0.466 390 G N 1.027 109.868 108.800 0.068 0.000 2.561 390 G HA2 0.081 3.971 3.960 -0.117 0.000 0.310 390 G HA3 0.081 3.971 3.960 -0.117 0.000 0.310 390 G C -1.621 173.327 174.900 0.080 0.000 1.292 390 G CA -0.683 44.452 45.100 0.058 0.000 0.811 390 G HN 0.513 nan 8.290 nan 0.000 0.482 391 E N -0.063 120.177 120.200 0.067 0.000 2.229 391 E HA 0.470 4.750 4.350 -0.117 0.000 0.283 391 E C -0.205 176.438 176.600 0.071 0.000 1.030 391 E CA -0.490 55.955 56.400 0.076 0.000 0.836 391 E CB 1.307 31.053 29.700 0.076 0.000 1.068 391 E HN 0.229 nan 8.360 nan 0.000 0.401 392 V N 4.889 124.871 119.914 0.114 0.000 2.572 392 V HA 0.060 4.110 4.120 -0.117 0.000 0.291 392 V C -0.005 176.147 176.094 0.096 0.000 1.039 392 V CA -0.379 62.007 62.300 0.143 0.000 1.055 392 V CB 0.537 32.464 31.823 0.174 0.000 0.969 392 V HN 0.800 nan 8.190 nan 0.000 0.482 393 C N 4.838 124.175 119.300 0.062 0.000 2.634 393 C HA 0.876 5.266 4.460 -0.117 0.000 0.313 393 C C -0.005 175.185 174.990 0.333 0.000 1.198 393 C CA -0.698 58.372 59.018 0.088 0.000 1.605 393 C CB 1.351 28.986 27.740 -0.175 0.000 2.196 393 C HN 0.861 nan 8.230 nan 0.000 0.486 394 V N 0.299 120.478 119.914 0.442 0.000 3.078 394 V HA 0.861 4.911 4.120 -0.117 0.000 0.311 394 V C -1.088 175.134 176.094 0.214 0.000 1.138 394 V CA -0.695 61.861 62.300 0.426 0.000 1.007 394 V CB 1.974 33.975 31.823 0.297 0.000 1.045 394 V HN 0.978 nan 8.190 nan 0.000 0.432 395 K N 0.749 121.083 120.400 -0.110 0.000 2.525 395 K HA 0.815 5.065 4.320 -0.117 0.000 0.254 395 K C -0.500 175.539 176.600 -0.935 0.000 0.934 395 K CA 0.329 56.268 56.287 -0.581 0.000 0.802 395 K CB 2.065 33.830 32.500 -1.226 0.000 1.295 395 K HN 1.930 nan 8.250 nan 0.000 0.433 396 G N 2.276 110.413 108.800 -1.104 0.000 2.337 396 G HA2 0.130 4.020 3.960 -0.117 0.000 0.298 396 G HA3 0.130 4.020 3.960 -0.117 0.000 0.298 396 G C -2.804 171.552 174.900 -0.906 0.000 1.335 396 G CA -0.868 43.303 45.100 -1.547 0.000 0.875 396 G HN 0.340 nan 8.290 nan 0.000 0.579 397 P HA 0.111 nan 4.420 nan 0.000 0.249 397 P C 1.174 178.428 177.300 -0.077 0.000 1.241 397 P CA 0.536 63.499 63.100 -0.228 0.000 0.781 397 P CB 0.110 31.706 31.700 -0.174 0.000 1.088 398 M N -1.351 118.323 119.600 0.124 0.000 2.428 398 M HA 0.105 4.515 4.480 -0.117 0.000 0.239 398 M C 0.092 176.427 176.300 0.059 0.000 1.121 398 M CA -0.406 54.956 55.300 0.102 0.000 1.019 398 M CB -0.011 32.657 32.600 0.113 0.000 1.485 398 M HN -0.115 nan 8.290 nan 0.000 0.484 399 L N 2.145 123.400 121.223 0.053 0.000 2.499 399 L HA 0.064 4.334 4.340 -0.117 0.000 0.273 399 L C 0.593 177.417 176.870 -0.077 0.000 1.195 399 L CA 0.606 55.434 54.840 -0.020 0.000 0.882 399 L CB 0.216 42.234 42.059 -0.068 0.000 1.133 399 L HN 0.316 nan 8.230 nan 0.000 0.483 400 M N 1.966 121.507 119.600 -0.098 0.000 2.245 400 M HA 0.065 4.475 4.480 -0.117 0.000 0.312 400 M C 1.150 177.382 176.300 -0.113 0.000 1.070 400 M CA 0.341 55.571 55.300 -0.117 0.000 1.162 400 M CB 0.189 32.691 32.600 -0.164 0.000 1.448 400 M HN 0.529 nan 8.290 nan 0.000 0.446 401 K N 1.096 121.442 120.400 -0.090 0.000 2.147 401 K HA 0.128 4.378 4.320 -0.117 0.000 0.205 401 K C 0.479 177.027 176.600 -0.086 0.000 1.049 401 K CA 1.315 57.560 56.287 -0.071 0.000 0.936 401 K CB -0.037 32.440 32.500 -0.038 0.000 0.722 401 K HN 1.018 nan 8.250 nan 0.000 0.446 402 G N -1.527 107.194 108.800 -0.133 0.000 2.353 402 G HA2 0.029 3.919 3.960 -0.117 0.000 0.308 402 G HA3 0.029 3.919 3.960 -0.117 0.000 0.308 402 G C -1.713 173.095 174.900 -0.154 0.000 1.418 402 G CA -0.971 44.027 45.100 -0.171 0.000 0.966 402 G HN 0.042 nan 8.290 nan 0.000 0.638 403 Y N -0.521 119.793 120.300 0.023 0.000 2.379 403 Y HA 0.395 4.876 4.550 -0.116 0.000 0.337 403 Y C 1.442 177.358 175.900 0.025 0.000 1.238 403 Y CA -0.314 57.803 58.100 0.029 0.000 1.405 403 Y CB 0.877 39.358 38.460 0.034 0.000 1.310 403 Y HN 0.336 nan 8.280 nan 0.000 0.569 404 V N 3.186 123.222 119.914 0.204 0.000 2.479 404 V HA -0.043 4.007 4.120 -0.117 0.000 0.281 404 V C 0.607 176.760 176.094 0.098 0.000 1.031 404 V CA -0.162 62.206 62.300 0.113 0.000 1.038 404 V CB -0.152 31.721 31.823 0.082 0.000 0.981 404 V HN 0.933 nan 8.190 nan 0.000 0.478 405 N N 3.858 122.603 118.700 0.074 0.000 2.716 405 N HA -0.235 4.435 4.740 -0.117 0.000 0.250 405 N C -0.139 175.410 175.510 0.064 0.000 1.033 405 N CA 1.038 54.121 53.050 0.055 0.000 0.727 405 N CB -0.920 37.586 38.487 0.032 0.000 0.950 405 N HN 0.805 nan 8.380 nan 0.000 0.541 406 N N -0.700 118.058 118.700 0.098 0.000 2.700 406 N HA 0.256 4.926 4.740 -0.117 0.000 0.242 406 N C -2.197 173.392 175.510 0.132 0.000 1.541 406 N CA -1.075 52.032 53.050 0.096 0.000 0.764 406 N CB 0.972 39.497 38.487 0.063 0.000 1.319 406 N HN 0.077 nan 8.380 nan 0.000 0.518 407 P HA -0.082 nan 4.420 nan 0.000 0.218 407 P C 1.079 178.431 177.300 0.086 0.000 1.149 407 P CA 0.996 64.146 63.100 0.084 0.000 0.817 407 P CB 0.598 32.330 31.700 0.053 0.000 0.785 408 E N 0.080 120.321 120.200 0.069 0.000 2.051 408 E HA -0.111 4.169 4.350 -0.117 0.000 0.192 408 E C 2.379 179.027 176.600 0.080 0.000 0.991 408 E CA 1.281 57.715 56.400 0.057 0.000 0.799 408 E CB -1.330 28.390 29.700 0.035 0.000 0.748 408 E HN 0.392 nan 8.360 nan 0.000 0.449 409 A N 0.488 123.368 122.820 0.099 0.000 1.930 409 A HA -0.169 4.081 4.320 -0.117 0.000 0.217 409 A C 2.476 180.265 177.584 0.342 0.000 1.175 409 A CA 2.011 54.131 52.037 0.137 0.000 0.627 409 A CB -0.973 17.980 19.000 -0.079 0.000 0.815 409 A HN 0.437 nan 8.150 nan 0.000 0.443 410 T N -0.053 114.718 114.554 0.362 0.000 2.708 410 T HA -0.127 4.153 4.350 -0.117 0.000 0.266 410 T C 2.132 176.895 174.700 0.105 0.000 1.037 410 T CA 1.744 63.963 62.100 0.199 0.000 1.146 410 T CB -0.194 68.736 68.868 0.103 0.000 0.865 410 T HN 0.447 nan 8.240 nan 0.000 0.435 411 K N 1.129 121.581 120.400 0.087 0.000 2.097 411 K HA -0.070 4.180 4.320 -0.117 0.000 0.206 411 K C 2.807 179.427 176.600 0.035 0.000 1.049 411 K CA 1.019 57.335 56.287 0.049 0.000 0.933 411 K CB -0.573 31.950 32.500 0.039 0.000 0.717 411 K HN 0.520 nan 8.250 nan 0.000 0.442 412 E N -0.025 120.207 120.200 0.054 0.000 2.150 412 E HA -0.012 4.267 4.350 -0.117 0.000 0.193 412 E C 1.922 178.533 176.600 0.017 0.000 0.985 412 E CA 1.085 57.499 56.400 0.024 0.000 0.814 412 E CB -0.335 29.390 29.700 0.042 0.000 0.752 412 E HN 0.395 nan 8.360 nan 0.000 0.466 413 L N -0.559 120.719 121.223 0.092 0.000 2.127 413 L HA 0.280 4.550 4.340 -0.117 0.000 0.203 413 L C 0.826 177.767 176.870 0.118 0.000 1.080 413 L CA 1.376 56.288 54.840 0.120 0.000 0.768 413 L CB 0.283 42.445 42.059 0.172 0.000 0.924 413 L HN 0.107 nan 8.230 nan 0.000 0.444 414 I N 0.907 121.527 120.570 0.083 0.000 2.355 414 I HA 0.203 4.303 4.170 -0.117 0.000 0.288 414 I C -0.617 175.555 176.117 0.092 0.000 0.999 414 I CA -1.022 60.342 61.300 0.107 0.000 1.163 414 I CB 1.039 39.063 38.000 0.040 0.000 1.316 414 I HN 0.188 nan 8.210 nan 0.000 0.454 415 D N 4.215 124.714 120.400 0.164 0.000 2.414 415 D HA 0.038 4.608 4.640 -0.117 0.000 0.259 415 D C 0.701 177.072 176.300 0.117 0.000 1.269 415 D CA -0.265 53.806 54.000 0.119 0.000 1.028 415 D CB 0.731 41.644 40.800 0.189 0.000 1.093 415 D HN 0.401 nan 8.370 nan 0.000 0.545 416 E N -1.080 119.180 120.200 0.099 0.000 2.338 416 E HA -0.085 4.195 4.350 -0.117 0.000 0.197 416 E C 0.879 177.534 176.600 0.093 0.000 1.007 416 E CA 0.913 57.359 56.400 0.076 0.000 0.849 416 E CB -0.080 29.656 29.700 0.061 0.000 0.774 416 E HN 0.545 nan 8.360 nan 0.000 0.506 417 E N -0.948 119.348 120.200 0.160 0.000 2.476 417 E HA 0.187 4.467 4.350 -0.117 0.000 0.196 417 E C 0.714 177.380 176.600 0.110 0.000 1.029 417 E CA 0.246 56.757 56.400 0.185 0.000 0.896 417 E CB 0.786 30.681 29.700 0.324 0.000 1.012 417 E HN 0.273 nan 8.360 nan 0.000 0.475 418 G N 1.075 109.915 108.800 0.066 0.000 2.143 418 G HA2 -0.254 3.636 3.960 -0.117 0.000 0.249 418 G HA3 -0.254 3.636 3.960 -0.117 0.000 0.249 418 G C -0.440 174.384 174.900 -0.126 0.000 0.981 418 G CA -0.246 44.810 45.100 -0.072 0.000 0.665 418 G HN 0.207 nan 8.290 nan 0.000 0.528 419 W N 0.031 121.366 121.300 0.059 0.000 2.316 419 W HA 0.676 5.267 4.660 -0.115 0.000 0.311 419 W C 0.701 177.311 176.519 0.152 0.000 1.217 419 W CA -0.885 56.500 57.345 0.066 0.000 1.199 419 W CB 0.891 30.372 29.460 0.034 0.000 1.202 419 W HN 0.208 nan 8.180 nan 0.000 0.528 420 L N 5.165 126.582 121.223 0.323 0.000 2.313 420 L HA 0.259 4.529 4.340 -0.117 0.000 0.282 420 L C 0.108 177.163 176.870 0.308 0.000 1.092 420 L CA -0.255 54.754 54.840 0.281 0.000 0.831 420 L CB 0.126 42.280 42.059 0.158 0.000 1.159 420 L HN 0.379 nan 8.230 nan 0.000 0.442 421 H N 4.077 123.245 119.070 0.165 0.000 2.705 421 H HA 0.077 4.562 4.556 -0.117 0.000 0.291 421 H C 0.856 176.264 175.328 0.134 0.000 1.085 421 H CA 0.223 56.359 56.048 0.146 0.000 1.357 421 H CB 1.215 31.048 29.762 0.118 0.000 1.419 421 H HN 0.780 nan 8.280 nan 0.000 0.462 422 T N -0.037 114.641 114.554 0.207 0.000 2.995 422 T HA -0.012 4.268 4.350 -0.117 0.000 0.269 422 T C 1.779 176.586 174.700 0.179 0.000 1.091 422 T CA 0.640 62.852 62.100 0.186 0.000 1.128 422 T CB 0.115 69.122 68.868 0.231 0.000 0.891 422 T HN 0.835 nan 8.240 nan 0.000 0.492 423 G N 1.246 110.153 108.800 0.179 0.000 2.159 423 G HA2 -0.188 3.702 3.960 -0.117 0.000 0.256 423 G HA3 -0.188 3.702 3.960 -0.117 0.000 0.256 423 G C -0.414 174.569 174.900 0.139 0.000 0.977 423 G CA 0.174 45.364 45.100 0.149 0.000 0.652 423 G HN 0.626 nan 8.290 nan 0.000 0.531 424 D N 0.396 120.890 120.400 0.157 0.000 2.185 424 D HA 0.534 5.103 4.640 -0.117 0.000 0.247 424 D C 0.634 176.999 176.300 0.107 0.000 1.027 424 D CA -0.507 53.576 54.000 0.138 0.000 0.861 424 D CB 1.411 42.319 40.800 0.181 0.000 1.202 424 D HN 0.030 nan 8.370 nan 0.000 0.453 425 I N 1.339 121.961 120.570 0.087 0.000 2.428 425 I HA 0.520 4.620 4.170 -0.117 0.000 0.289 425 I C 1.095 177.263 176.117 0.086 0.000 1.019 425 I CA -0.007 61.346 61.300 0.087 0.000 1.351 425 I CB 0.724 38.773 38.000 0.081 0.000 1.412 425 I HN 0.448 nan 8.210 nan 0.000 0.513 426 G N 5.655 114.528 108.800 0.122 0.000 2.554 426 G HA2 0.646 4.536 3.960 -0.117 0.000 0.306 426 G HA3 0.646 4.536 3.960 -0.117 0.000 0.306 426 G C -1.923 173.118 174.900 0.235 0.000 1.320 426 G CA -0.458 44.729 45.100 0.145 0.000 0.800 426 G HN 0.562 nan 8.290 nan 0.000 0.481 427 Y N -1.762 118.589 120.300 0.084 0.000 2.689 427 Y HA 0.783 5.263 4.550 -0.116 0.000 0.333 427 Y C -1.473 174.378 175.900 -0.082 0.000 1.208 427 Y CA -2.175 55.899 58.100 -0.044 0.000 1.055 427 Y CB 1.035 39.404 38.460 -0.152 0.000 1.304 427 Y HN 1.127 nan 8.280 nan 0.000 0.455 428 Y N 0.038 120.187 120.300 -0.251 0.000 2.524 428 Y HA 0.770 5.250 4.550 -0.116 0.000 0.344 428 Y C -0.744 175.148 175.900 -0.014 0.000 1.012 428 Y CA -1.307 56.498 58.100 -0.491 0.000 1.068 428 Y CB 1.341 39.053 38.460 -1.247 0.000 1.249 428 Y HN 0.762 nan 8.280 nan 0.000 0.468 429 D N 0.161 120.666 120.400 0.176 0.000 2.506 429 D HA 0.131 4.701 4.640 -0.117 0.000 0.272 429 D C 0.635 177.039 176.300 0.173 0.000 1.214 429 D CA -0.378 53.725 54.000 0.173 0.000 1.067 429 D CB 0.550 41.519 40.800 0.281 0.000 1.117 429 D HN 0.627 nan 8.370 nan 0.000 0.578 430 E N -0.613 119.662 120.200 0.126 0.000 2.204 430 E HA -0.161 4.119 4.350 -0.117 0.000 0.195 430 E C 0.950 177.645 176.600 0.159 0.000 0.990 430 E CA 1.084 57.558 56.400 0.124 0.000 0.821 430 E CB -0.073 29.673 29.700 0.077 0.000 0.750 430 E HN 0.527 nan 8.360 nan 0.000 0.477 431 E N 0.120 120.437 120.200 0.196 0.000 2.465 431 E HA 0.026 4.306 4.350 -0.117 0.000 0.191 431 E C -0.032 176.649 176.600 0.134 0.000 1.053 431 E CA -0.035 56.478 56.400 0.188 0.000 0.869 431 E CB 0.308 30.169 29.700 0.269 0.000 0.977 431 E HN -0.009 nan 8.360 nan 0.000 0.483 432 K N -0.189 120.315 120.400 0.173 0.000 3.391 432 K HA -0.172 4.078 4.320 -0.117 0.000 0.307 432 K C -0.796 175.845 176.600 0.067 0.000 1.304 432 K CA 0.471 56.821 56.287 0.105 0.000 0.904 432 K CB -2.660 29.871 32.500 0.051 0.000 1.293 432 K HN 0.445 nan 8.250 nan 0.000 0.470 433 H N 0.078 119.228 119.070 0.133 0.000 2.848 433 H HA 0.175 4.661 4.556 -0.117 0.000 0.317 433 H C 0.466 175.791 175.328 -0.005 0.000 1.046 433 H CA 0.248 56.337 56.048 0.068 0.000 1.470 433 H CB 0.174 29.925 29.762 -0.017 0.000 1.483 433 H HN -0.113 nan 8.280 nan 0.000 0.548 434 F N 2.689 122.608 119.950 -0.050 0.000 2.385 434 F HA 0.221 4.678 4.527 -0.116 0.000 0.336 434 F C -0.058 175.493 175.800 -0.414 0.000 1.100 434 F CA -0.349 57.591 58.000 -0.101 0.000 1.116 434 F CB 0.677 39.624 39.000 -0.089 0.000 1.166 434 F HN 0.336 nan 8.300 nan 0.000 0.511 435 F N 4.166 123.921 119.950 -0.325 0.000 2.460 435 F HA 0.425 4.883 4.527 -0.116 0.000 0.341 435 F C -0.486 175.137 175.800 -0.295 0.000 1.130 435 F CA -0.957 56.800 58.000 -0.406 0.000 0.962 435 F CB 1.016 39.522 39.000 -0.824 0.000 1.171 435 F HN 0.048 nan 8.300 nan 0.000 0.436 436 I N 4.768 125.265 120.570 -0.123 0.000 2.315 436 I HA 0.183 4.283 4.170 -0.117 0.000 0.291 436 I C 0.784 176.878 176.117 -0.038 0.000 1.006 436 I CA -0.139 61.056 61.300 -0.175 0.000 1.265 436 I CB 1.089 38.811 38.000 -0.464 0.000 1.387 436 I HN 0.447 nan 8.210 nan 0.000 0.475 437 V N 4.962 124.889 119.914 0.022 0.000 2.341 437 V HA 0.104 4.154 4.120 -0.117 0.000 0.240 437 V C 0.671 176.790 176.094 0.041 0.000 1.035 437 V CA 1.317 63.653 62.300 0.061 0.000 1.033 437 V CB -0.048 31.834 31.823 0.100 0.000 0.678 437 V HN 0.838 nan 8.190 nan 0.000 0.464 438 D N -2.345 118.082 120.400 0.045 0.000 2.809 438 D HA 0.243 4.813 4.640 -0.117 0.000 0.336 438 D C -1.092 175.247 176.300 0.065 0.000 1.367 438 D CA -0.679 53.351 54.000 0.050 0.000 0.815 438 D CB 1.294 42.121 40.800 0.045 0.000 1.381 438 D HN -0.013 nan 8.370 nan 0.000 0.471 439 R N 1.110 121.651 120.500 0.070 0.000 2.390 439 R HA 0.340 4.609 4.340 -0.117 0.000 0.291 439 R C 1.529 177.871 176.300 0.071 0.000 1.070 439 R CA -0.341 55.807 56.100 0.080 0.000 1.014 439 R CB 1.022 31.368 30.300 0.077 0.000 1.007 439 R HN 0.319 nan 8.270 nan 0.000 0.466 440 L N 3.350 124.620 121.223 0.078 0.000 2.021 440 L HA -0.312 3.958 4.340 -0.117 0.000 0.215 440 L C 2.387 179.293 176.870 0.060 0.000 1.074 440 L CA 1.908 56.790 54.840 0.070 0.000 0.760 440 L CB -0.258 41.848 42.059 0.078 0.000 0.889 440 L HN 0.656 nan 8.230 nan 0.000 0.433 441 K N -1.474 118.961 120.400 0.059 0.000 2.362 441 K HA -0.078 4.172 4.320 -0.117 0.000 0.200 441 K C 1.638 178.264 176.600 0.043 0.000 1.046 441 K CA 1.586 57.902 56.287 0.048 0.000 0.952 441 K CB -0.139 32.388 32.500 0.046 0.000 0.753 441 K HN 0.129 nan 8.250 nan 0.000 0.466 442 S N 0.921 116.649 115.700 0.046 0.000 2.524 442 S HA 0.186 4.586 4.470 -0.117 0.000 0.216 442 S C 0.533 175.156 174.600 0.040 0.000 0.987 442 S CA -0.314 57.909 58.200 0.039 0.000 0.909 442 S CB -0.131 63.092 63.200 0.038 0.000 0.781 442 S HN 0.187 nan 8.310 nan 0.000 0.521 443 L N 2.325 123.576 121.223 0.046 0.000 2.490 443 L HA 0.176 4.446 4.340 -0.117 0.000 0.274 443 L C -0.175 176.728 176.870 0.054 0.000 1.201 443 L CA 0.247 55.118 54.840 0.051 0.000 0.869 443 L CB 0.033 42.126 42.059 0.057 0.000 1.123 443 L HN 0.164 nan 8.230 nan 0.000 0.484 444 I N 4.108 124.714 120.570 0.060 0.000 2.325 444 I HA 0.106 4.206 4.170 -0.117 0.000 0.291 444 I C 0.387 176.573 176.117 0.115 0.000 1.019 444 I CA -0.246 61.098 61.300 0.073 0.000 1.302 444 I CB 0.659 38.692 38.000 0.055 0.000 1.401 444 I HN 0.518 nan 8.210 nan 0.000 0.485 445 K N 6.858 127.322 120.400 0.107 0.000 2.307 445 K HA 0.107 4.357 4.320 -0.117 0.000 0.240 445 K C -0.816 175.874 176.600 0.151 0.000 1.214 445 K CA -0.355 55.998 56.287 0.110 0.000 1.149 445 K CB -0.061 32.476 32.500 0.062 0.000 1.668 445 K HN 0.394 nan 8.250 nan 0.000 0.314 446 Y N 3.714 124.068 120.300 0.090 0.000 2.452 446 Y HA 0.010 4.489 4.550 -0.117 0.000 0.348 446 Y C 0.414 176.423 175.900 0.181 0.000 0.985 446 Y CA -0.112 58.053 58.100 0.108 0.000 1.214 446 Y CB -0.102 38.404 38.460 0.078 0.000 1.136 446 Y HN 0.476 nan 8.280 nan 0.000 0.523 447 K N 2.554 122.728 120.400 -0.376 0.000 1.779 447 K HA -0.295 3.955 4.320 -0.117 0.000 0.128 447 K C 1.114 177.621 176.600 -0.155 0.000 1.288 447 K CA 1.536 57.638 56.287 -0.308 0.000 0.398 447 K CB -1.498 30.739 32.500 -0.439 0.000 0.609 447 K HN 0.807 nan 8.250 nan 0.000 0.874 448 G N -0.051 108.614 108.800 -0.226 0.000 2.985 448 G HA2 0.145 4.035 3.960 -0.117 0.000 0.209 448 G HA3 0.145 4.035 3.960 -0.117 0.000 0.209 448 G C -0.106 174.670 174.900 -0.206 0.000 1.165 448 G CA 0.130 45.094 45.100 -0.227 0.000 0.776 448 G HN 0.264 nan 8.290 nan 0.000 0.541 449 Y N -0.021 120.272 120.300 -0.012 0.000 2.300 449 Y HA 0.437 4.917 4.550 -0.117 0.000 0.328 449 Y C 0.820 176.746 175.900 0.043 0.000 1.270 449 Y CA -0.275 57.846 58.100 0.036 0.000 1.352 449 Y CB 0.989 39.513 38.460 0.107 0.000 1.286 449 Y HN -0.031 nan 8.280 nan 0.000 0.536 450 Q N 1.373 121.302 119.800 0.215 0.000 2.674 450 Q HA 0.355 4.625 4.340 -0.117 0.000 0.249 450 Q C -1.494 174.575 176.000 0.115 0.000 1.011 450 Q CA -0.478 55.404 55.803 0.132 0.000 0.734 450 Q CB 1.417 30.204 28.738 0.081 0.000 1.201 450 Q HN 0.393 nan 8.270 nan 0.000 0.498 451 V N 3.572 123.552 119.914 0.110 0.000 2.455 451 V HA 0.214 4.264 4.120 -0.117 0.000 0.273 451 V C -2.140 173.975 176.094 0.035 0.000 1.045 451 V CA -1.668 60.664 62.300 0.054 0.000 0.976 451 V CB 0.566 32.399 31.823 0.017 0.000 0.993 451 V HN 0.483 nan 8.190 nan 0.000 0.475 452 P HA 0.258 nan 4.420 nan 0.000 0.282 452 P C -2.183 175.122 177.300 0.009 0.000 1.274 452 P CA -1.733 61.382 63.100 0.025 0.000 0.770 452 P CB 0.686 32.404 31.700 0.030 0.000 0.867 453 P HA -0.256 nan 4.420 nan 0.000 0.216 453 P C 1.321 178.620 177.300 -0.002 0.000 1.150 453 P CA 1.821 64.921 63.100 -0.001 0.000 0.843 453 P CB -0.264 31.439 31.700 0.005 0.000 0.787 454 A N -0.215 122.609 122.820 0.007 0.000 1.978 454 A HA -0.254 3.996 4.320 -0.117 0.000 0.220 454 A C 2.121 179.705 177.584 0.000 0.000 1.170 454 A CA 1.714 53.754 52.037 0.005 0.000 0.636 454 A CB -1.131 17.876 19.000 0.013 0.000 0.810 454 A HN 0.224 nan 8.150 nan 0.000 0.448 455 E N -0.451 119.748 120.200 -0.002 0.000 2.106 455 E HA -0.097 4.183 4.350 -0.117 0.000 0.192 455 E C 1.890 178.476 176.600 -0.023 0.000 0.984 455 E CA 0.988 57.382 56.400 -0.010 0.000 0.806 455 E CB -0.201 29.491 29.700 -0.014 0.000 0.750 455 E HN 0.636 nan 8.360 nan 0.000 0.458 456 L N 0.681 121.887 121.223 -0.029 0.000 2.072 456 L HA -0.143 4.127 4.340 -0.117 0.000 0.205 456 L C 2.220 179.083 176.870 -0.012 0.000 1.079 456 L CA 1.009 55.828 54.840 -0.036 0.000 0.752 456 L CB -0.156 41.873 42.059 -0.050 0.000 0.906 456 L HN 0.084 nan 8.230 nan 0.000 0.436 457 E N -0.617 119.579 120.200 -0.007 0.000 2.085 457 E HA -0.249 4.031 4.350 -0.117 0.000 0.194 457 E C 2.309 178.917 176.600 0.014 0.000 0.994 457 E CA 1.528 57.929 56.400 0.001 0.000 0.801 457 E CB -0.108 29.588 29.700 -0.006 0.000 0.743 457 E HN 0.288 nan 8.360 nan 0.000 0.453 458 S N 0.090 115.795 115.700 0.008 0.000 2.359 458 S HA -0.163 4.237 4.470 -0.117 0.000 0.224 458 S C 2.114 176.743 174.600 0.048 0.000 1.035 458 S CA 1.253 59.462 58.200 0.015 0.000 1.018 458 S CB -0.224 62.978 63.200 0.004 0.000 0.876 458 S HN 0.106 nan 8.310 nan 0.000 0.448 459 V N 2.023 121.962 119.914 0.043 0.000 2.343 459 V HA -0.160 3.890 4.120 -0.117 0.000 0.247 459 V C 2.450 178.685 176.094 0.236 0.000 1.051 459 V CA 1.978 64.325 62.300 0.078 0.000 1.036 459 V CB -0.740 31.056 31.823 -0.045 0.000 0.654 459 V HN 0.470 nan 8.190 nan 0.000 0.451 460 L N -0.831 120.503 121.223 0.184 0.000 2.017 460 L HA -0.193 4.077 4.340 -0.117 0.000 0.208 460 L C 2.386 179.368 176.870 0.187 0.000 1.073 460 L CA 1.562 56.542 54.840 0.232 0.000 0.745 460 L CB -0.546 41.581 42.059 0.112 0.000 0.894 460 L HN 0.279 nan 8.230 nan 0.000 0.432 461 L N -0.840 120.447 121.223 0.108 0.000 2.131 461 L HA -0.224 4.046 4.340 -0.117 0.000 0.210 461 L C 2.543 179.469 176.870 0.094 0.000 1.092 461 L CA 1.076 55.956 54.840 0.066 0.000 0.759 461 L CB -0.431 41.637 42.059 0.014 0.000 0.903 461 L HN 0.354 nan 8.230 nan 0.000 0.435 462 Q N -1.273 118.604 119.800 0.129 0.000 2.364 462 Q HA -0.133 4.137 4.340 -0.117 0.000 0.207 462 Q C 0.459 176.515 176.000 0.094 0.000 0.970 462 Q CA 0.304 56.178 55.803 0.117 0.000 0.888 462 Q CB -0.107 28.715 28.738 0.139 0.000 0.951 462 Q HN 0.489 nan 8.270 nan 0.000 0.469 463 H N 1.564 120.641 119.070 0.012 0.000 2.848 463 H HA 0.012 4.497 4.556 -0.117 0.000 0.317 463 H C -1.496 173.784 175.328 -0.081 0.000 1.046 463 H CA -1.501 54.439 56.048 -0.180 0.000 1.470 463 H CB 1.088 30.582 29.762 -0.447 0.000 1.483 463 H HN -0.071 nan 8.280 nan 0.000 0.548 464 P HA -0.087 nan 4.420 nan 0.000 0.226 464 P C 0.497 177.874 177.300 0.130 0.000 1.153 464 P CA 0.829 63.913 63.100 -0.026 0.000 0.777 464 P CB 0.505 32.136 31.700 -0.115 0.000 0.794 465 S N -0.681 115.233 115.700 0.357 0.000 2.556 465 S HA 0.199 4.599 4.470 -0.117 0.000 0.216 465 S C 0.947 175.654 174.600 0.179 0.000 0.970 465 S CA -0.078 58.264 58.200 0.236 0.000 0.912 465 S CB -0.143 63.169 63.200 0.187 0.000 0.790 465 S HN 0.130 nan 8.310 nan 0.000 0.504 466 I N 1.669 122.360 120.570 0.203 0.000 2.330 466 I HA 0.247 4.347 4.170 -0.117 0.000 0.289 466 I C 0.533 176.768 176.117 0.197 0.000 1.001 466 I CA -0.429 60.969 61.300 0.163 0.000 1.193 466 I CB 1.283 39.347 38.000 0.106 0.000 1.345 466 I HN 0.100 nan 8.210 nan 0.000 0.461 467 F N 5.087 125.087 119.950 0.083 0.000 2.149 467 F HA 0.086 4.543 4.527 -0.117 0.000 0.294 467 F C 0.626 176.473 175.800 0.078 0.000 1.095 467 F CA 1.180 59.227 58.000 0.079 0.000 1.276 467 F CB 0.279 39.322 39.000 0.072 0.000 1.023 467 F HN 0.413 nan 8.300 nan 0.000 0.480 468 D N -0.626 119.733 120.400 -0.069 0.000 2.609 468 D HA 0.610 5.180 4.640 -0.117 0.000 0.239 468 D C -1.672 174.624 176.300 -0.007 0.000 1.229 468 D CA -0.083 53.819 54.000 -0.164 0.000 0.808 468 D CB 2.065 42.757 40.800 -0.179 0.000 1.448 468 D HN 0.287 nan 8.370 nan 0.000 0.433 469 A N 0.313 123.118 122.820 -0.026 0.000 2.604 469 A HA 0.836 5.086 4.320 -0.117 0.000 0.295 469 A C -0.795 176.780 177.584 -0.015 0.000 1.067 469 A CA -0.176 51.857 52.037 -0.007 0.000 0.683 469 A CB 1.847 20.848 19.000 0.002 0.000 1.281 469 A HN 0.611 nan 8.150 nan 0.000 0.407 470 G N -0.395 108.395 108.800 -0.017 0.000 2.682 470 G HA2 0.626 4.516 3.960 -0.117 0.000 0.300 470 G HA3 0.626 4.516 3.960 -0.117 0.000 0.300 470 G C -1.648 173.238 174.900 -0.024 0.000 1.391 470 G CA -0.460 44.631 45.100 -0.015 0.000 0.990 470 G HN 1.117 nan 8.290 nan 0.000 0.501 471 V N 0.550 120.452 119.914 -0.020 0.000 2.604 471 V HA 0.923 4.973 4.120 -0.117 0.000 0.305 471 V C 0.294 176.378 176.094 -0.016 0.000 1.043 471 V CA -0.052 62.233 62.300 -0.026 0.000 0.888 471 V CB 1.277 33.082 31.823 -0.029 0.000 0.995 471 V HN 1.376 nan 8.190 nan 0.000 0.429 472 A N 2.841 125.650 122.820 -0.019 0.000 2.568 472 A HA 0.931 5.181 4.320 -0.117 0.000 0.291 472 A C -0.226 177.354 177.584 -0.007 0.000 1.159 472 A CA -0.204 51.829 52.037 -0.007 0.000 0.679 472 A CB 1.554 20.552 19.000 -0.003 0.000 1.285 472 A HN 1.171 nan 8.150 nan 0.000 0.428 473 G N -0.300 108.504 108.800 0.007 0.000 2.335 473 G HA2 0.541 4.431 3.960 -0.117 0.000 0.316 473 G HA3 0.541 4.431 3.960 -0.117 0.000 0.316 473 G C -0.748 174.162 174.900 0.016 0.000 1.129 473 G CA -0.254 44.856 45.100 0.017 0.000 0.899 473 G HN 0.859 nan 8.290 nan 0.000 0.448 474 V N 5.037 124.960 119.914 0.015 0.000 2.432 474 V HA 0.208 4.258 4.120 -0.117 0.000 0.275 474 V C -1.776 174.336 176.094 0.029 0.000 1.043 474 V CA -1.427 60.881 62.300 0.014 0.000 0.925 474 V CB 1.554 33.380 31.823 0.005 0.000 0.985 474 V HN 0.575 nan 8.190 nan 0.000 0.466 475 P HA 0.180 nan 4.420 nan 0.000 0.266 475 P C -0.936 176.384 177.300 0.034 0.000 1.195 475 P CA 0.142 63.260 63.100 0.030 0.000 0.768 475 P CB 0.433 32.145 31.700 0.020 0.000 0.838 476 D N 2.489 122.913 120.400 0.041 0.000 2.970 476 D HA 0.280 4.850 4.640 -0.117 0.000 0.230 476 D C -2.014 174.305 176.300 0.031 0.000 1.276 476 D CA -1.908 52.118 54.000 0.043 0.000 0.910 476 D CB 1.171 42.014 40.800 0.072 0.000 1.590 476 D HN 0.002 nan 8.370 nan 0.000 0.551 477 P HA -0.131 nan 4.420 nan 0.000 0.216 477 P C 1.215 178.520 177.300 0.007 0.000 1.150 477 P CA 0.554 63.662 63.100 0.013 0.000 0.837 477 P CB 0.355 32.062 31.700 0.012 0.000 0.786 478 V N -0.596 119.325 119.914 0.011 0.000 2.446 478 V HA -0.009 4.041 4.120 -0.117 0.000 0.244 478 V C 2.159 178.238 176.094 -0.025 0.000 1.039 478 V CA 2.009 64.308 62.300 -0.003 0.000 1.045 478 V CB -1.301 30.525 31.823 0.005 0.000 0.681 478 V HN 0.069 nan 8.190 nan 0.000 0.459 479 A N -1.542 121.272 122.820 -0.010 0.000 2.348 479 A HA 0.520 4.770 4.320 -0.117 0.000 0.224 479 A C 1.848 179.414 177.584 -0.031 0.000 1.227 479 A CA 1.238 53.232 52.037 -0.071 0.000 0.885 479 A CB 0.090 19.074 19.000 -0.026 0.000 0.933 479 A HN 0.874 nan 8.150 nan 0.000 0.506 480 G N -0.296 108.510 108.800 0.010 0.000 5.045 480 G HA2 -0.247 3.643 3.960 -0.117 0.000 0.229 480 G HA3 -0.247 3.643 3.960 -0.117 0.000 0.229 480 G C 0.020 174.956 174.900 0.059 0.000 1.440 480 G CA 0.332 45.447 45.100 0.025 0.000 0.936 480 G HN 0.615 nan 8.290 nan 0.000 0.690 481 E N -0.054 120.209 120.200 0.105 0.000 2.331 481 E HA 0.651 4.931 4.350 -0.117 0.000 0.275 481 E C -0.938 175.781 176.600 0.198 0.000 0.895 481 E CA -0.733 55.738 56.400 0.118 0.000 0.753 481 E CB 2.343 32.099 29.700 0.093 0.000 1.216 481 E HN 0.375 nan 8.360 nan 0.000 0.434 482 L N 2.818 124.112 121.223 0.118 0.000 2.322 482 L HA 0.465 4.735 4.340 -0.117 0.000 0.281 482 L C -2.428 174.429 176.870 -0.023 0.000 1.014 482 L CA -2.405 52.468 54.840 0.055 0.000 0.815 482 L CB 1.366 43.441 42.059 0.027 0.000 1.247 482 L HN 0.192 nan 8.230 nan 0.000 0.421 483 P HA 0.146 nan 4.420 nan 0.000 0.267 483 P C -0.283 176.966 177.300 -0.086 0.000 1.205 483 P CA 0.009 63.055 63.100 -0.089 0.000 0.765 483 P CB 0.919 32.536 31.700 -0.138 0.000 0.828 484 G N 1.546 110.307 108.800 -0.064 0.000 2.605 484 G HA2 0.718 4.608 3.960 -0.117 0.000 0.296 484 G HA3 0.718 4.608 3.960 -0.117 0.000 0.296 484 G C -1.773 173.084 174.900 -0.072 0.000 1.304 484 G CA -0.787 44.271 45.100 -0.070 0.000 0.941 484 G HN 0.537 nan 8.290 nan 0.000 0.475 485 A N -0.315 122.448 122.820 -0.095 0.000 2.414 485 A HA 0.793 5.043 4.320 -0.117 0.000 0.306 485 A C -0.370 177.130 177.584 -0.142 0.000 1.054 485 A CA -0.507 51.468 52.037 -0.102 0.000 0.724 485 A CB 1.804 20.744 19.000 -0.100 0.000 1.267 485 A HN 2.086 nan 8.150 nan 0.000 0.418 486 V N 0.464 120.313 119.914 -0.109 0.000 2.435 486 V HA 0.850 4.900 4.120 -0.117 0.000 0.290 486 V C -0.643 175.394 176.094 -0.095 0.000 1.030 486 V CA -0.552 61.677 62.300 -0.119 0.000 0.881 486 V CB 0.946 32.734 31.823 -0.058 0.000 0.983 486 V HN 0.681 nan 8.190 nan 0.000 0.445 487 V N 5.100 124.937 119.914 -0.128 0.000 2.656 487 V HA 0.510 4.560 4.120 -0.117 0.000 0.307 487 V C -0.207 175.970 176.094 0.138 0.000 1.051 487 V CA -0.554 61.737 62.300 -0.015 0.000 0.893 487 V CB 2.175 33.954 31.823 -0.072 0.000 0.999 487 V HN 0.834 nan 8.190 nan 0.000 0.426 488 V N 6.142 126.164 119.914 0.181 0.000 2.350 488 V HA 0.416 4.466 4.120 -0.117 0.000 0.276 488 V C 0.073 176.329 176.094 0.270 0.000 1.028 488 V CA -0.461 61.986 62.300 0.246 0.000 0.860 488 V CB 1.325 33.333 31.823 0.308 0.000 0.990 488 V HN 0.626 nan 8.190 nan 0.000 0.453 489 L N 4.069 125.430 121.223 0.230 0.000 2.417 489 L HA 0.320 4.590 4.340 -0.117 0.000 0.268 489 L C 0.906 177.859 176.870 0.138 0.000 1.158 489 L CA -0.300 54.637 54.840 0.161 0.000 0.819 489 L CB 0.396 42.490 42.059 0.059 0.000 1.112 489 L HN 0.551 nan 8.230 nan 0.000 0.458 490 E N 1.330 121.615 120.200 0.141 0.000 2.415 490 E HA -0.023 4.257 4.350 -0.117 0.000 0.262 490 E C -0.027 176.584 176.600 0.018 0.000 1.038 490 E CA -0.026 56.430 56.400 0.092 0.000 0.921 490 E CB 0.952 30.723 29.700 0.119 0.000 0.950 490 E HN 0.520 nan 8.360 nan 0.000 0.438 491 S N 0.840 116.523 115.700 -0.029 0.000 2.546 491 S HA 0.195 4.595 4.470 -0.117 0.000 0.290 491 S C 1.174 175.764 174.600 -0.017 0.000 1.290 491 S CA 0.870 59.049 58.200 -0.035 0.000 1.069 491 S CB -0.119 63.048 63.200 -0.054 0.000 0.846 491 S HN 0.710 nan 8.310 nan 0.000 0.495 492 G N 3.045 111.833 108.800 -0.020 0.000 2.179 492 G HA2 -0.213 3.676 3.960 -0.117 0.000 0.260 492 G HA3 -0.213 3.676 3.960 -0.117 0.000 0.260 492 G C 0.001 174.891 174.900 -0.016 0.000 0.977 492 G CA 0.452 45.542 45.100 -0.017 0.000 0.641 492 G HN 0.945 nan 8.290 nan 0.000 0.533 493 K N -0.599 119.793 120.400 -0.014 0.000 2.156 493 K HA 0.735 4.985 4.320 -0.117 0.000 0.250 493 K C -0.339 176.230 176.600 -0.052 0.000 0.955 493 K CA -0.460 55.818 56.287 -0.014 0.000 0.855 493 K CB 2.035 34.546 32.500 0.018 0.000 1.101 493 K HN 0.531 nan 8.250 nan 0.000 0.434 494 N N 0.194 118.851 118.700 -0.072 0.000 2.235 494 N HA 0.561 5.231 4.740 -0.117 0.000 0.293 494 N C -1.371 174.053 175.510 -0.143 0.000 1.083 494 N CA -0.509 52.456 53.050 -0.143 0.000 0.801 494 N CB 1.332 39.731 38.487 -0.145 0.000 1.559 494 N HN 0.567 nan 8.380 nan 0.000 0.472 495 M N 1.253 120.713 119.600 -0.233 0.000 2.457 495 M HA 0.347 4.757 4.480 -0.117 0.000 0.300 495 M C -0.216 175.948 176.300 -0.225 0.000 1.141 495 M CA -0.908 54.298 55.300 -0.156 0.000 0.901 495 M CB 2.166 34.715 32.600 -0.085 0.000 1.687 495 M HN 0.665 nan 8.290 nan 0.000 0.449 496 T N -2.698 111.820 114.554 -0.059 0.000 2.816 496 T HA 0.199 4.479 4.350 -0.117 0.000 0.282 496 T C 0.925 175.789 174.700 0.273 0.000 0.993 496 T CA -0.510 61.611 62.100 0.035 0.000 0.994 496 T CB 1.350 70.239 68.868 0.034 0.000 1.025 496 T HN 0.868 nan 8.240 nan 0.000 0.529 497 E N 0.563 120.973 120.200 0.351 0.000 2.070 497 E HA -0.274 4.006 4.350 -0.117 0.000 0.197 497 E C 2.055 178.731 176.600 0.127 0.000 1.004 497 E CA 1.543 58.091 56.400 0.246 0.000 0.805 497 E CB -0.141 29.650 29.700 0.152 0.000 0.744 497 E HN 0.761 nan 8.360 nan 0.000 0.451 498 K N 0.391 120.849 120.400 0.096 0.000 2.057 498 K HA -0.216 4.034 4.320 -0.117 0.000 0.207 498 K C 2.028 178.671 176.600 0.072 0.000 1.049 498 K CA 1.802 58.127 56.287 0.064 0.000 0.931 498 K CB -0.026 32.503 32.500 0.048 0.000 0.714 498 K HN 0.172 nan 8.250 nan 0.000 0.440 499 E N -0.043 120.205 120.200 0.080 0.000 2.085 499 E HA -0.175 4.105 4.350 -0.117 0.000 0.194 499 E C 1.963 178.626 176.600 0.104 0.000 0.994 499 E CA 1.484 57.930 56.400 0.078 0.000 0.801 499 E CB 0.078 29.804 29.700 0.044 0.000 0.743 499 E HN 0.117 nan 8.360 nan 0.000 0.453 500 V N 0.967 120.949 119.914 0.113 0.000 2.307 500 V HA -0.277 3.773 4.120 -0.117 0.000 0.245 500 V C 2.261 178.430 176.094 0.125 0.000 1.045 500 V CA 1.675 64.050 62.300 0.125 0.000 1.024 500 V CB -0.381 31.506 31.823 0.107 0.000 0.651 500 V HN 0.308 nan 8.190 nan 0.000 0.449 501 M N -0.274 119.366 119.600 0.066 0.000 2.117 501 M HA -0.193 4.217 4.480 -0.117 0.000 0.262 501 M C 1.992 178.304 176.300 0.021 0.000 1.065 501 M CA 1.910 57.222 55.300 0.020 0.000 1.114 501 M CB -0.618 31.983 32.600 0.002 0.000 1.361 501 M HN 0.306 nan 8.290 nan 0.000 0.408 502 D N -0.529 119.903 120.400 0.054 0.000 2.144 502 D HA -0.169 4.401 4.640 -0.117 0.000 0.200 502 D C 1.695 178.039 176.300 0.073 0.000 0.978 502 D CA 1.171 55.201 54.000 0.050 0.000 0.833 502 D CB -0.431 40.408 40.800 0.065 0.000 0.961 502 D HN 0.399 nan 8.370 nan 0.000 0.470 503 Y N 1.614 121.929 120.300 0.025 0.000 2.145 503 Y HA -0.223 4.257 4.550 -0.117 0.000 0.286 503 Y C 2.109 178.028 175.900 0.032 0.000 1.145 503 Y CA 1.186 59.318 58.100 0.052 0.000 1.148 503 Y CB -0.551 37.965 38.460 0.093 0.000 0.981 503 Y HN -0.192 nan 8.280 nan 0.000 0.507 504 V N 0.902 120.650 119.914 -0.275 0.000 2.343 504 V HA -0.307 3.743 4.120 -0.117 0.000 0.247 504 V C 2.759 178.696 176.094 -0.263 0.000 1.051 504 V CA 1.877 63.955 62.300 -0.370 0.000 1.036 504 V CB -1.624 30.103 31.823 -0.160 0.000 0.654 504 V HN 0.601 nan 8.190 nan 0.000 0.451 505 A N 0.528 123.255 122.820 -0.155 0.000 2.019 505 A HA -0.203 4.047 4.320 -0.117 0.000 0.219 505 A C 2.476 179.990 177.584 -0.117 0.000 1.164 505 A CA 2.061 54.026 52.037 -0.120 0.000 0.644 505 A CB -0.648 18.307 19.000 -0.075 0.000 0.805 505 A HN 0.700 nan 8.150 nan 0.000 0.449 506 S N -1.651 113.973 115.700 -0.127 0.000 2.515 506 S HA -0.057 4.343 4.470 -0.117 0.000 0.231 506 S C 1.525 176.048 174.600 -0.128 0.000 0.987 506 S CA 1.082 59.225 58.200 -0.096 0.000 0.936 506 S CB -0.053 63.121 63.200 -0.043 0.000 0.766 506 S HN 0.553 nan 8.310 nan 0.000 0.528 507 Q N 0.443 120.121 119.800 -0.204 0.000 2.280 507 Q HA 0.356 4.626 4.340 -0.117 0.000 0.244 507 Q C 0.597 176.508 176.000 -0.148 0.000 0.847 507 Q CA 0.373 56.061 55.803 -0.192 0.000 0.945 507 Q CB 1.401 29.951 28.738 -0.313 0.000 1.115 507 Q HN 0.661 nan 8.270 nan 0.000 0.513 508 V N -1.825 118.000 119.914 -0.149 0.000 3.126 508 V HA 0.738 4.787 4.120 -0.117 0.000 0.314 508 V C 0.278 176.301 176.094 -0.118 0.000 1.138 508 V CA -0.993 61.229 62.300 -0.129 0.000 1.034 508 V CB 1.553 33.290 31.823 -0.144 0.000 1.075 508 V HN 0.170 nan 8.190 nan 0.000 0.442 509 S N 1.139 116.768 115.700 -0.118 0.000 2.580 509 S HA 0.032 4.431 4.470 -0.117 0.000 0.266 509 S C 1.059 175.573 174.600 -0.144 0.000 1.354 509 S CA 0.632 58.761 58.200 -0.118 0.000 1.008 509 S CB 0.048 63.172 63.200 -0.127 0.000 0.898 509 S HN 1.044 nan 8.310 nan 0.000 0.555 510 N N 1.463 120.091 118.700 -0.120 0.000 2.104 510 N HA -0.191 4.479 4.740 -0.117 0.000 0.190 510 N C 1.881 177.270 175.510 -0.201 0.000 1.024 510 N CA 1.670 54.650 53.050 -0.116 0.000 0.853 510 N CB -0.835 37.625 38.487 -0.045 0.000 1.008 510 N HN 0.836 nan 8.380 nan 0.000 0.424 511 A N 0.759 123.395 122.820 -0.306 0.000 2.019 511 A HA -0.097 4.153 4.320 -0.117 0.000 0.219 511 A C 2.003 179.298 177.584 -0.481 0.000 1.164 511 A CA 1.201 52.940 52.037 -0.497 0.000 0.644 511 A CB -0.213 18.044 19.000 -1.238 0.000 0.805 511 A HN 0.346 nan 8.150 nan 0.000 0.449 512 K N -0.444 119.749 120.400 -0.344 0.000 2.404 512 K HA 0.103 4.353 4.320 -0.117 0.000 0.194 512 K C 0.134 176.585 176.600 -0.248 0.000 1.023 512 K CA -0.273 55.855 56.287 -0.266 0.000 1.094 512 K CB 0.227 32.613 32.500 -0.190 0.000 0.841 512 K HN 0.397 nan 8.250 nan 0.000 0.523 513 R N 1.034 121.371 120.500 -0.273 0.000 2.679 513 R HA 0.055 4.325 4.340 -0.117 0.000 0.268 513 R C 0.256 176.422 176.300 -0.224 0.000 1.044 513 R CA 0.020 55.989 56.100 -0.218 0.000 1.105 513 R CB 0.348 30.533 30.300 -0.191 0.000 0.989 513 R HN 0.075 nan 8.270 nan 0.000 0.447 514 L N 4.452 125.582 121.223 -0.156 0.000 2.533 514 L HA 0.099 4.369 4.340 -0.117 0.000 0.239 514 L C 1.545 178.343 176.870 -0.119 0.000 1.376 514 L CA 0.197 54.958 54.840 -0.131 0.000 1.240 514 L CB -0.331 41.670 42.059 -0.096 0.000 1.487 514 L HN 0.473 nan 8.230 nan 0.000 0.419 515 R N 0.763 121.168 120.500 -0.157 0.000 2.193 515 R HA -0.094 4.175 4.340 -0.117 0.000 0.229 515 R C 2.063 178.323 176.300 -0.067 0.000 1.110 515 R CA 1.080 57.113 56.100 -0.112 0.000 0.988 515 R CB -0.084 30.129 30.300 -0.145 0.000 0.871 515 R HN 0.642 nan 8.270 nan 0.000 0.458 516 G N 0.041 108.799 108.800 -0.071 0.000 2.920 516 G HA2 0.260 4.150 3.960 -0.117 0.000 0.208 516 G HA3 0.260 4.150 3.960 -0.117 0.000 0.208 516 G C 0.533 175.403 174.900 -0.049 0.000 1.159 516 G CA 0.351 45.424 45.100 -0.044 0.000 0.784 516 G HN 0.544 nan 8.290 nan 0.000 0.535 517 G N -1.606 107.158 108.800 -0.060 0.000 2.728 517 G HA2 0.042 3.932 3.960 -0.117 0.000 0.294 517 G HA3 0.042 3.932 3.960 -0.117 0.000 0.294 517 G C -0.811 174.027 174.900 -0.102 0.000 1.342 517 G CA -0.398 44.664 45.100 -0.064 0.000 0.866 517 G HN 0.920 nan 8.290 nan 0.000 0.534 518 V N 1.218 121.049 119.914 -0.139 0.000 2.638 518 V HA 0.807 4.857 4.120 -0.117 0.000 0.306 518 V C -0.212 175.664 176.094 -0.363 0.000 1.052 518 V CA -1.073 61.059 62.300 -0.279 0.000 0.885 518 V CB 1.901 33.513 31.823 -0.352 0.000 0.999 518 V HN 0.889 nan 8.190 nan 0.000 0.424 519 R N 2.754 123.011 120.500 -0.404 0.000 2.637 519 R HA 0.631 4.901 4.340 -0.117 0.000 0.291 519 R C -1.426 174.589 176.300 -0.474 0.000 0.963 519 R CA -0.562 55.344 56.100 -0.323 0.000 0.901 519 R CB 1.944 32.169 30.300 -0.124 0.000 1.160 519 R HN 0.536 nan 8.270 nan 0.000 0.457 520 F N 1.667 121.624 119.950 0.012 0.000 2.420 520 F HA 0.491 4.947 4.527 -0.117 0.000 0.342 520 F C 0.809 176.622 175.800 0.021 0.000 1.113 520 F CA -0.712 57.298 58.000 0.016 0.000 1.059 520 F CB 1.507 40.513 39.000 0.011 0.000 1.128 520 F HN 0.196 nan 8.300 nan 0.000 0.475 521 V N -1.150 118.872 119.914 0.180 0.000 3.167 521 V HA 0.560 4.610 4.120 -0.117 0.000 0.310 521 V C -0.224 175.943 176.094 0.121 0.000 1.207 521 V CA -0.794 61.577 62.300 0.117 0.000 1.059 521 V CB 2.081 33.947 31.823 0.071 0.000 1.079 521 V HN 0.557 nan 8.190 nan 0.000 0.446 522 D N -0.033 120.421 120.400 0.090 0.000 2.249 522 D HA 0.201 4.771 4.640 -0.117 0.000 0.205 522 D C 0.325 176.687 176.300 0.103 0.000 0.962 522 D CA 1.155 55.205 54.000 0.083 0.000 0.860 522 D CB 0.582 41.416 40.800 0.056 0.000 0.955 522 D HN 0.766 nan 8.370 nan 0.000 0.505 523 E N 0.137 120.395 120.200 0.098 0.000 2.304 523 E HA 0.287 4.567 4.350 -0.117 0.000 0.277 523 E C -1.155 175.495 176.600 0.084 0.000 0.898 523 E CA -0.480 55.984 56.400 0.106 0.000 0.764 523 E CB 3.325 33.076 29.700 0.085 0.000 1.216 523 E HN -0.259 nan 8.360 nan 0.000 0.419 524 V N 4.225 124.190 119.914 0.085 0.000 2.508 524 V HA 0.154 4.204 4.120 -0.117 0.000 0.281 524 V C -2.081 174.038 176.094 0.041 0.000 1.041 524 V CA -1.387 60.943 62.300 0.050 0.000 1.016 524 V CB 0.343 32.188 31.823 0.035 0.000 0.984 524 V HN 0.541 nan 8.190 nan 0.000 0.478 525 P HA 0.316 nan 4.420 nan 0.000 0.271 525 P C -0.603 176.711 177.300 0.022 0.000 1.233 525 P CA 0.047 63.162 63.100 0.025 0.000 0.764 525 P CB 0.360 32.071 31.700 0.018 0.000 0.825 526 K N 1.406 121.821 120.400 0.025 0.000 2.509 526 K HA 0.661 4.911 4.320 -0.117 0.000 0.266 526 K C 0.349 176.964 176.600 0.025 0.000 0.987 526 K CA -0.970 55.331 56.287 0.023 0.000 0.868 526 K CB 2.358 34.871 32.500 0.022 0.000 1.421 526 K HN 0.403 nan 8.250 nan 0.000 0.444 527 G N 0.226 109.042 108.800 0.027 0.000 2.525 527 G HA2 0.242 4.132 3.960 -0.117 0.000 0.287 527 G HA3 0.242 4.132 3.960 -0.117 0.000 0.287 527 G C 0.746 175.666 174.900 0.033 0.000 1.350 527 G CA -0.621 44.498 45.100 0.031 0.000 1.039 527 G HN 0.485 nan 8.290 nan 0.000 0.513 528 L N -0.356 120.896 121.223 0.048 0.000 2.362 528 L HA 0.025 4.295 4.340 -0.117 0.000 0.219 528 L C 2.114 178.972 176.870 -0.020 0.000 1.134 528 L CA 1.547 56.417 54.840 0.051 0.000 0.807 528 L CB -0.376 41.772 42.059 0.148 0.000 0.927 528 L HN 0.642 nan 8.230 nan 0.000 0.447 529 T N -4.223 110.304 114.554 -0.045 0.000 3.331 529 T HA 0.480 4.760 4.350 -0.117 0.000 0.282 529 T C 1.054 175.764 174.700 0.016 0.000 1.010 529 T CA 0.180 62.245 62.100 -0.060 0.000 0.928 529 T CB 0.848 69.616 68.868 -0.165 0.000 1.154 529 T HN 0.354 nan 8.240 nan 0.000 0.516 530 G N 1.700 110.507 108.800 0.013 0.000 2.175 530 G HA2 -0.232 3.658 3.960 -0.117 0.000 0.244 530 G HA3 -0.232 3.658 3.960 -0.117 0.000 0.244 530 G C -0.009 174.907 174.900 0.025 0.000 0.982 530 G CA -0.335 44.776 45.100 0.019 0.000 0.641 530 G HN 0.647 nan 8.290 nan 0.000 0.527 531 K N 0.827 121.247 120.400 0.034 0.000 2.298 531 K HA 0.422 4.672 4.320 -0.117 0.000 0.280 531 K C 0.843 177.461 176.600 0.029 0.000 1.032 531 K CA -0.686 55.623 56.287 0.037 0.000 0.958 531 K CB 1.043 33.573 32.500 0.051 0.000 0.978 531 K HN 0.106 nan 8.250 nan 0.000 0.472 532 I N 2.366 122.950 120.570 0.024 0.000 2.648 532 I HA -0.090 4.010 4.170 -0.117 0.000 0.284 532 I C 0.637 176.765 176.117 0.019 0.000 1.153 532 I CA 0.135 61.445 61.300 0.018 0.000 1.426 532 I CB 0.060 38.067 38.000 0.013 0.000 1.381 532 I HN 0.592 nan 8.210 nan 0.000 0.571 533 D N 5.574 125.984 120.400 0.016 0.000 2.453 533 D HA 0.183 4.753 4.640 -0.117 0.000 0.223 533 D C 1.273 177.579 176.300 0.010 0.000 1.183 533 D CA -0.139 53.869 54.000 0.014 0.000 0.933 533 D CB 0.967 41.774 40.800 0.012 0.000 1.038 533 D HN 0.733 nan 8.370 nan 0.000 0.513 534 G N 3.901 112.708 108.800 0.012 0.000 2.440 534 G HA2 -0.300 3.590 3.960 -0.117 0.000 0.218 534 G HA3 -0.300 3.590 3.960 -0.117 0.000 0.218 534 G C 1.503 176.407 174.900 0.007 0.000 1.154 534 G CA 0.328 45.434 45.100 0.010 0.000 0.767 534 G HN 0.486 nan 8.290 nan 0.000 0.552 535 R N 0.674 121.177 120.500 0.006 0.000 2.073 535 R HA -0.027 4.243 4.340 -0.117 0.000 0.234 535 R C 2.832 179.134 176.300 0.003 0.000 1.134 535 R CA 1.594 57.697 56.100 0.004 0.000 0.952 535 R CB -0.464 29.837 30.300 0.001 0.000 0.850 535 R HN 0.291 nan 8.270 nan 0.000 0.433 536 A N 1.470 124.292 122.820 0.003 0.000 1.898 536 A HA -0.099 4.151 4.320 -0.117 0.000 0.216 536 A C 2.177 179.762 177.584 0.002 0.000 1.181 536 A CA 1.130 53.169 52.037 0.004 0.000 0.620 536 A CB -0.376 18.628 19.000 0.007 0.000 0.819 536 A HN 0.289 nan 8.150 nan 0.000 0.442 537 I N -0.389 120.182 120.570 0.000 0.000 2.179 537 I HA -0.235 3.865 4.170 -0.117 0.000 0.242 537 I C 2.597 178.709 176.117 -0.008 0.000 1.088 537 I CA 1.489 62.785 61.300 -0.006 0.000 1.357 537 I CB -1.153 36.842 38.000 -0.008 0.000 1.051 537 I HN 0.377 nan 8.210 nan 0.000 0.409 538 R N 0.527 121.024 120.500 -0.004 0.000 2.105 538 R HA -0.174 4.096 4.340 -0.117 0.000 0.239 538 R C 2.371 178.670 176.300 -0.002 0.000 1.135 538 R CA 1.670 57.769 56.100 -0.003 0.000 0.967 538 R CB -0.414 29.887 30.300 0.002 0.000 0.861 538 R HN 0.310 nan 8.270 nan 0.000 0.442 539 E N 1.021 121.221 120.200 -0.001 0.000 2.077 539 E HA -0.140 4.140 4.350 -0.117 0.000 0.193 539 E C 1.918 178.518 176.600 -0.000 0.000 0.989 539 E CA 1.163 57.564 56.400 0.001 0.000 0.800 539 E CB -0.289 29.413 29.700 0.002 0.000 0.746 539 E HN 0.402 nan 8.360 nan 0.000 0.452 540 I N 0.094 120.662 120.570 -0.003 0.000 2.226 540 I HA -0.213 3.887 4.170 -0.117 0.000 0.245 540 I C 2.621 178.730 176.117 -0.012 0.000 1.100 540 I CA 1.274 62.571 61.300 -0.005 0.000 1.374 540 I CB -0.249 37.746 38.000 -0.007 0.000 1.057 540 I HN 0.234 nan 8.210 nan 0.000 0.413 541 L N 0.426 121.638 121.223 -0.018 0.000 2.201 541 L HA -0.194 4.076 4.340 -0.117 0.000 0.212 541 L C 2.542 179.404 176.870 -0.013 0.000 1.105 541 L CA 1.142 55.968 54.840 -0.024 0.000 0.775 541 L CB -0.477 41.565 42.059 -0.028 0.000 0.913 541 L HN 0.212 nan 8.230 nan 0.000 0.440 542 K N 1.553 121.949 120.400 -0.006 0.000 2.097 542 K HA -0.095 4.155 4.320 -0.117 0.000 0.205 542 K C 1.123 177.724 176.600 0.002 0.000 1.050 542 K CA 0.854 57.141 56.287 -0.000 0.000 0.938 542 K CB 0.043 32.544 32.500 0.002 0.000 0.718 542 K HN 0.137 nan 8.250 nan 0.000 0.442 543 K N 2.525 122.926 120.400 0.002 0.000 2.412 543 K HA 0.138 4.388 4.320 -0.117 0.000 0.281 543 K C -2.585 174.020 176.600 0.007 0.000 1.027 543 K CA -1.416 54.874 56.287 0.006 0.000 0.989 543 K CB -0.372 32.133 32.500 0.009 0.000 0.935 543 K HN 0.097 nan 8.250 nan 0.000 0.475 544 P HA 0.165 nan 4.420 nan 0.000 0.272 544 P C 0.010 177.321 177.300 0.019 0.000 1.223 544 P CA -0.744 62.364 63.100 0.013 0.000 0.784 544 P CB 0.656 32.364 31.700 0.013 0.000 0.923 545 V N 0.000 119.929 119.914 0.024 0.000 2.409 545 V HA 0.000 4.050 4.120 -0.117 0.000 0.244 545 V CA 0.000 62.322 62.300 0.037 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