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 2d1r_1_A DATA FIRST_RESID 7 DATA SEQUENCE DENIVVGPKP FYPIEEGSAG TQLRKYMERY AKLGAIAFTN AVTGVDYSYA DATA SEQUENCE EYLEKSXXLG 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 0.042 0.000 2.045 7 D CA 0.000 54.022 54.000 0.037 0.000 0.868 7 D CB 0.000 40.818 40.800 0.029 0.000 0.688 8 E N 1.241 121.466 120.200 0.042 0.000 2.478 8 E HA -0.037 4.247 4.350 -0.110 0.000 0.198 8 E C 0.945 177.581 176.600 0.061 0.000 1.046 8 E CA 0.318 56.747 56.400 0.048 0.000 0.870 8 E CB 0.256 29.984 29.700 0.048 0.000 0.818 8 E HN 0.297 nan 8.360 nan 0.000 0.527 9 N N 0.251 118.989 118.700 0.064 0.000 2.457 9 N HA 0.000 4.674 4.740 -0.110 0.000 0.180 9 N C 0.280 175.803 175.510 0.021 0.000 1.050 9 N CA 0.507 53.615 53.050 0.097 0.000 0.906 9 N CB 0.261 38.806 38.487 0.097 0.000 0.968 9 N HN 0.168 nan 8.380 nan 0.000 0.445 10 I N 1.346 121.926 120.570 0.017 0.000 2.496 10 I HA 0.043 4.147 4.170 -0.110 0.000 0.285 10 I C -0.106 176.021 176.117 0.016 0.000 1.080 10 I CA -0.368 60.956 61.300 0.039 0.000 1.404 10 I CB 1.030 39.107 38.000 0.129 0.000 1.403 10 I HN -0.315 nan 8.210 nan 0.000 0.539 11 V N 7.540 127.462 119.914 0.013 0.000 2.394 11 V HA 0.307 4.360 4.120 -0.110 0.000 0.282 11 V C 0.054 176.185 176.094 0.061 0.000 1.031 11 V CA -0.625 61.678 62.300 0.006 0.000 0.881 11 V CB 1.549 33.387 31.823 0.024 0.000 0.982 11 V HN 0.389 nan 8.190 nan 0.000 0.451 12 V N 4.033 123.971 119.914 0.040 0.000 2.417 12 V HA 0.638 4.692 4.120 -0.110 0.000 0.291 12 V C 0.888 176.988 176.094 0.010 0.000 1.024 12 V CA -0.415 61.903 62.300 0.029 0.000 0.861 12 V CB 1.507 33.344 31.823 0.022 0.000 0.985 12 V HN 0.959 nan 8.190 nan 0.000 0.436 13 G N 5.569 114.363 108.800 -0.010 0.000 2.636 13 G HA2 0.487 4.380 3.960 -0.110 0.000 0.246 13 G HA3 0.487 4.380 3.960 -0.110 0.000 0.246 13 G C -2.227 172.649 174.900 -0.041 0.000 1.216 13 G CA -0.666 44.400 45.100 -0.057 0.000 0.854 13 G HN 0.581 nan 8.290 nan 0.000 0.572 14 P HA 0.271 nan 4.420 nan 0.000 0.277 14 P C -0.231 177.068 177.300 -0.001 0.000 1.271 14 P CA -0.726 62.378 63.100 0.007 0.000 0.795 14 P CB 0.757 32.501 31.700 0.073 0.000 1.101 15 K N 0.891 121.303 120.400 0.019 0.000 2.401 15 K HA 0.244 4.498 4.320 -0.110 0.000 0.278 15 K C -1.826 174.803 176.600 0.049 0.000 1.018 15 K CA -0.970 55.326 56.287 0.016 0.000 0.981 15 K CB -1.030 31.469 32.500 -0.002 0.000 0.933 15 K HN 0.547 nan 8.250 nan 0.000 0.477 16 P HA 0.092 nan 4.420 nan 0.000 0.271 16 P C 0.446 177.807 177.300 0.102 0.000 1.218 16 P CA -0.301 62.876 63.100 0.129 0.000 0.780 16 P CB 0.375 32.157 31.700 0.136 0.000 0.901 17 F N 2.072 122.032 119.950 0.016 0.000 2.134 17 F HA -0.110 4.349 4.527 -0.114 0.000 0.299 17 F C 0.489 176.118 175.800 -0.284 0.000 1.097 17 F CA 1.374 59.273 58.000 -0.167 0.000 1.264 17 F CB -0.193 38.638 39.000 -0.280 0.000 1.001 17 F HN 0.191 nan 8.300 nan 0.000 0.479 18 Y N 1.328 121.765 120.300 0.229 0.000 2.369 18 Y HA 0.378 4.866 4.550 -0.103 0.000 0.337 18 Y C -2.090 173.850 175.900 0.066 0.000 0.961 18 Y CA -3.570 54.610 58.100 0.132 0.000 1.186 18 Y CB -0.072 38.512 38.460 0.207 0.000 1.139 18 Y HN -0.121 nan 8.280 nan 0.000 0.494 19 P HA 0.000 nan 4.420 nan 0.000 0.268 19 P C 0.037 177.400 177.300 0.105 0.000 1.208 19 P CA -0.033 63.115 63.100 0.081 0.000 0.777 19 P CB 0.738 32.461 31.700 0.037 0.000 0.875 20 I N 1.813 122.418 120.570 0.059 0.000 2.752 20 I HA -0.090 4.014 4.170 -0.110 0.000 0.289 20 I C 1.247 177.405 176.117 0.068 0.000 1.197 20 I CA 0.696 62.026 61.300 0.051 0.000 1.432 20 I CB -0.057 37.946 38.000 0.004 0.000 1.359 20 I HN 0.340 nan 8.210 nan 0.000 0.571 21 E N 4.621 124.880 120.200 0.098 0.000 2.373 21 E HA 0.102 4.386 4.350 -0.110 0.000 0.263 21 E C -0.232 176.415 176.600 0.079 0.000 1.073 21 E CA -0.476 55.986 56.400 0.103 0.000 0.894 21 E CB 0.784 30.574 29.700 0.150 0.000 1.008 21 E HN 0.462 nan 8.360 nan 0.000 0.420 22 E N 0.143 120.379 120.200 0.061 0.000 2.404 22 E HA 0.420 4.704 4.350 -0.110 0.000 0.261 22 E C 0.314 176.950 176.600 0.060 0.000 1.074 22 E CA 0.268 56.694 56.400 0.044 0.000 0.917 22 E CB 0.934 30.649 29.700 0.025 0.000 0.965 22 E HN 0.814 nan 8.360 nan 0.000 0.433 23 G N 0.567 109.396 108.800 0.048 0.000 2.612 23 G HA2 -0.081 3.812 3.960 -0.110 0.000 0.686 23 G HA3 -0.081 3.812 3.960 -0.110 0.000 0.686 23 G C 0.188 175.142 174.900 0.091 0.000 1.274 23 G CA -0.433 44.700 45.100 0.056 0.000 0.849 23 G HN 1.239 nan 8.290 nan 0.000 0.595 24 S N -0.098 115.661 115.700 0.098 0.000 2.626 24 S HA 0.671 5.075 4.470 -0.110 0.000 0.257 24 S C 1.990 176.785 174.600 0.324 0.000 1.288 24 S CA 0.728 59.033 58.200 0.174 0.000 0.980 24 S CB 1.347 64.590 63.200 0.071 0.000 0.975 24 S HN 2.387 nan 8.310 nan 0.000 0.577 25 A N 0.811 123.933 122.820 0.503 0.000 1.969 25 A HA 0.185 4.439 4.320 -0.110 0.000 0.218 25 A C 2.168 180.044 177.584 0.487 0.000 1.169 25 A CA 1.517 53.774 52.037 0.367 0.000 0.635 25 A CB -1.782 17.233 19.000 0.026 0.000 0.810 25 A HN 1.112 nan 8.150 nan 0.000 0.445 26 G N -0.915 108.193 108.800 0.513 0.000 2.421 26 G HA2 -0.154 3.739 3.960 -0.110 0.000 0.216 26 G HA3 -0.154 3.739 3.960 -0.110 0.000 0.216 26 G C 1.578 176.763 174.900 0.474 0.000 1.171 26 G CA 1.606 47.083 45.100 0.628 0.000 0.775 26 G HN 0.404 nan 8.290 nan 0.000 0.543 27 T N 0.262 114.988 114.554 0.287 0.000 2.720 27 T HA -0.179 4.105 4.350 -0.110 0.000 0.268 27 T C 2.296 177.115 174.700 0.197 0.000 1.037 27 T CA 1.733 63.925 62.100 0.153 0.000 1.144 27 T CB -0.199 68.728 68.868 0.098 0.000 0.864 27 T HN 0.437 nan 8.240 nan 0.000 0.444 28 Q N 0.128 120.103 119.800 0.292 0.000 2.079 28 Q HA -0.012 4.262 4.340 -0.110 0.000 0.200 28 Q C 2.323 178.519 176.000 0.328 0.000 0.974 28 Q CA 1.036 57.037 55.803 0.330 0.000 0.840 28 Q CB -0.247 28.740 28.738 0.415 0.000 0.898 28 Q HN 0.473 nan 8.270 nan 0.000 0.430 29 L N 0.291 121.727 121.223 0.354 0.000 2.042 29 L HA -0.225 4.049 4.340 -0.110 0.000 0.210 29 L C 2.822 179.905 176.870 0.356 0.000 1.076 29 L CA 1.566 56.589 54.840 0.306 0.000 0.749 29 L CB -0.424 41.867 42.059 0.386 0.000 0.893 29 L HN 0.248 nan 8.230 nan 0.000 0.432 30 R N 0.546 121.270 120.500 0.372 0.000 2.081 30 R HA -0.230 4.043 4.340 -0.110 0.000 0.235 30 R C 2.389 178.728 176.300 0.065 0.000 1.131 30 R CA 1.852 58.065 56.100 0.188 0.000 0.960 30 R CB -0.150 30.080 30.300 -0.117 0.000 0.856 30 R HN 0.237 nan 8.270 nan 0.000 0.436 31 K N -0.466 119.945 120.400 0.018 0.000 2.020 31 K HA -0.229 4.025 4.320 -0.110 0.000 0.212 31 K C 1.852 178.271 176.600 -0.300 0.000 1.050 31 K CA 1.961 58.157 56.287 -0.151 0.000 0.929 31 K CB -0.308 32.078 32.500 -0.190 0.000 0.714 31 K HN 0.229 nan 8.250 nan 0.000 0.443 32 Y N 0.517 120.712 120.300 -0.175 0.000 2.220 32 Y HA -0.072 4.445 4.550 -0.055 0.000 0.291 32 Y C 2.471 178.114 175.900 -0.429 0.000 1.129 32 Y CA 1.458 59.330 58.100 -0.381 0.000 1.161 32 Y CB -0.142 38.167 38.460 -0.253 0.000 0.997 32 Y HN 0.024 nan 8.280 nan 0.000 0.522 33 M N -0.210 119.446 119.600 0.093 0.000 2.149 33 M HA -0.268 4.146 4.480 -0.110 0.000 0.261 33 M C 2.166 178.518 176.300 0.085 0.000 1.064 33 M CA 1.870 57.308 55.300 0.231 0.000 1.102 33 M CB -0.336 32.514 32.600 0.417 0.000 1.369 33 M HN 0.301 nan 8.290 nan 0.000 0.408 34 E N 0.571 120.768 120.200 -0.005 0.000 2.077 34 E HA -0.238 4.045 4.350 -0.110 0.000 0.193 34 E C 2.113 178.632 176.600 -0.135 0.000 0.989 34 E CA 1.191 57.569 56.400 -0.036 0.000 0.800 34 E CB 0.016 29.679 29.700 -0.061 0.000 0.746 34 E HN 0.372 nan 8.360 nan 0.000 0.452 35 R N -0.676 119.631 120.500 -0.321 0.000 2.073 35 R HA -0.179 4.095 4.340 -0.110 0.000 0.234 35 R C 1.986 178.095 176.300 -0.317 0.000 1.134 35 R CA 1.813 57.673 56.100 -0.400 0.000 0.952 35 R CB -0.284 29.619 30.300 -0.663 0.000 0.850 35 R HN 0.268 nan 8.270 nan 0.000 0.433 36 Y N -0.022 120.145 120.300 -0.222 0.000 2.373 36 Y HA 0.100 4.605 4.550 -0.076 0.000 0.293 36 Y C 2.320 178.133 175.900 -0.145 0.000 1.129 36 Y CA 0.439 58.330 58.100 -0.349 0.000 1.226 36 Y CB -0.715 37.158 38.460 -0.977 0.000 1.000 36 Y HN 0.205 nan 8.280 nan 0.000 0.549 37 A N 0.678 123.559 122.820 0.101 0.000 1.902 37 A HA -0.195 4.059 4.320 -0.110 0.000 0.217 37 A C 2.210 179.859 177.584 0.109 0.000 1.181 37 A CA 1.634 53.781 52.037 0.182 0.000 0.623 37 A CB -0.484 18.624 19.000 0.180 0.000 0.818 37 A HN 0.365 nan 8.150 nan 0.000 0.443 38 K N -0.428 120.000 120.400 0.047 0.000 2.283 38 K HA 0.064 4.318 4.320 -0.110 0.000 0.202 38 K C 1.514 178.138 176.600 0.039 0.000 1.048 38 K CA 0.747 57.052 56.287 0.030 0.000 0.948 38 K CB -0.251 32.245 32.500 -0.007 0.000 0.742 38 K HN 0.478 nan 8.250 nan 0.000 0.458 39 L N -0.254 121.000 121.223 0.052 0.000 2.395 39 L HA 0.017 4.291 4.340 -0.110 0.000 0.218 39 L C 1.111 178.027 176.870 0.077 0.000 1.130 39 L CA 0.572 55.449 54.840 0.061 0.000 0.826 39 L CB -0.233 41.871 42.059 0.076 0.000 0.941 39 L HN 0.408 nan 8.230 nan 0.000 0.451 40 G N 0.368 109.229 108.800 0.102 0.000 2.149 40 G HA2 -0.239 3.655 3.960 -0.110 0.000 0.235 40 G HA3 -0.239 3.655 3.960 -0.110 0.000 0.235 40 G C 0.313 175.298 174.900 0.141 0.000 1.018 40 G CA 0.077 45.246 45.100 0.115 0.000 0.728 40 G HN 0.496 nan 8.290 nan 0.000 0.508 41 A N -0.583 122.345 122.820 0.179 0.000 2.332 41 A HA 0.755 5.009 4.320 -0.110 0.000 0.258 41 A C 0.566 178.349 177.584 0.333 0.000 1.087 41 A CA -0.160 52.007 52.037 0.217 0.000 0.802 41 A CB 0.497 19.586 19.000 0.148 0.000 1.042 41 A HN 0.797 nan 8.150 nan 0.000 0.489 42 I N 1.312 122.025 120.570 0.238 0.000 2.331 42 I HA 0.335 4.439 4.170 -0.110 0.000 0.292 42 I C 1.202 177.318 176.117 -0.002 0.000 0.998 42 I CA -0.158 61.225 61.300 0.138 0.000 1.267 42 I CB 1.723 39.773 38.000 0.083 0.000 1.386 42 I HN 0.783 nan 8.210 nan 0.000 0.476 43 A N 6.447 129.064 122.820 -0.339 0.000 1.871 43 A HA 0.279 4.533 4.320 -0.110 0.000 0.211 43 A C 0.419 177.521 177.584 -0.803 0.000 1.207 43 A CA 0.957 52.393 52.037 -1.002 0.000 0.620 43 A CB 0.126 18.287 19.000 -1.398 0.000 0.860 43 A HN 0.538 nan 8.150 nan 0.000 0.450 44 F N -0.936 118.847 119.950 -0.278 0.000 2.551 44 F HA 0.562 5.021 4.527 -0.113 0.000 0.316 44 F C -0.285 175.505 175.800 -0.016 0.000 1.089 44 F CA -0.375 57.538 58.000 -0.144 0.000 0.915 44 F CB 2.576 41.504 39.000 -0.120 0.000 1.186 44 F HN -0.213 nan 8.300 nan 0.000 0.456 45 T N 1.589 116.223 114.554 0.133 0.000 2.921 45 T HA 0.206 4.490 4.350 -0.110 0.000 0.297 45 T C -0.963 173.744 174.700 0.011 0.000 1.013 45 T CA -0.885 61.225 62.100 0.016 0.000 0.990 45 T CB 1.356 70.103 68.868 -0.201 0.000 1.023 45 T HN 0.568 nan 8.240 nan 0.000 0.447 46 N N 1.841 120.571 118.700 0.049 0.000 2.401 46 N HA 0.393 5.066 4.740 -0.110 0.000 0.255 46 N C 1.376 176.874 175.510 -0.020 0.000 1.110 46 N CA -0.351 52.725 53.050 0.043 0.000 0.949 46 N CB 0.588 39.122 38.487 0.079 0.000 1.110 46 N HN 0.697 nan 8.380 nan 0.000 0.490 47 A N 3.099 125.878 122.820 -0.068 0.000 1.940 47 A HA -0.178 4.076 4.320 -0.110 0.000 0.219 47 A C 1.993 179.669 177.584 0.153 0.000 1.176 47 A CA 2.106 54.129 52.037 -0.023 0.000 0.631 47 A CB -0.756 18.251 19.000 0.012 0.000 0.814 47 A HN 0.680 nan 8.150 nan 0.000 0.446 48 V N -2.611 117.351 119.914 0.079 0.000 2.649 48 V HA -0.048 4.006 4.120 -0.110 0.000 0.248 48 V C 2.177 178.318 176.094 0.078 0.000 1.054 48 V CA 2.220 64.564 62.300 0.073 0.000 1.073 48 V CB -1.191 30.641 31.823 0.015 0.000 0.699 48 V HN 0.649 nan 8.190 nan 0.000 0.463 49 T N -3.404 111.194 114.554 0.073 0.000 3.037 49 T HA 0.393 4.677 4.350 -0.110 0.000 0.252 49 T C 1.819 176.575 174.700 0.093 0.000 1.073 49 T CA 1.014 63.153 62.100 0.066 0.000 1.091 49 T CB 0.294 69.189 68.868 0.045 0.000 0.935 49 T HN 1.602 nan 8.240 nan 0.000 0.488 50 G N 1.091 109.976 108.800 0.143 0.000 2.162 50 G HA2 -0.244 3.650 3.960 -0.110 0.000 0.260 50 G HA3 -0.244 3.650 3.960 -0.110 0.000 0.260 50 G C 0.131 175.101 174.900 0.117 0.000 0.976 50 G CA 0.044 45.260 45.100 0.193 0.000 0.655 50 G HN 0.716 nan 8.290 nan 0.000 0.533 51 V N 1.515 121.470 119.914 0.068 0.000 2.655 51 V HA 0.345 4.399 4.120 -0.110 0.000 0.300 51 V C 0.267 176.379 176.094 0.030 0.000 1.044 51 V CA 0.155 62.468 62.300 0.021 0.000 1.095 51 V CB 1.277 33.098 31.823 -0.003 0.000 0.952 51 V HN 0.308 nan 8.190 nan 0.000 0.485 52 D N 2.757 123.151 120.400 -0.011 0.000 2.252 52 D HA 0.445 5.019 4.640 -0.110 0.000 0.245 52 D C -0.998 175.271 176.300 -0.052 0.000 1.009 52 D CA -0.147 53.873 54.000 0.032 0.000 0.870 52 D CB 1.893 42.724 40.800 0.051 0.000 1.251 52 D HN 0.462 nan 8.370 nan 0.000 0.460 53 Y N 0.568 120.955 120.300 0.145 0.000 2.328 53 Y HA 0.192 4.676 4.550 -0.111 0.000 0.336 53 Y C 0.945 176.926 175.900 0.135 0.000 0.960 53 Y CA -0.728 57.485 58.100 0.189 0.000 1.134 53 Y CB 1.556 40.233 38.460 0.361 0.000 1.166 53 Y HN 0.223 nan 8.280 nan 0.000 0.464 54 S N 1.802 117.670 115.700 0.280 0.000 2.593 54 S HA 0.061 4.465 4.470 -0.110 0.000 0.269 54 S C 0.756 175.510 174.600 0.256 0.000 1.334 54 S CA -0.417 57.921 58.200 0.230 0.000 1.015 54 S CB 0.486 63.812 63.200 0.210 0.000 0.912 54 S HN 0.692 nan 8.310 nan 0.000 0.541 55 Y N 1.359 121.778 120.300 0.198 0.000 2.193 55 Y HA -0.162 4.324 4.550 -0.108 0.000 0.285 55 Y C 2.822 178.865 175.900 0.237 0.000 1.166 55 Y CA 2.010 60.239 58.100 0.215 0.000 1.181 55 Y CB -0.951 37.625 38.460 0.194 0.000 0.976 55 Y HN 0.881 nan 8.280 nan 0.000 0.520 56 A N 0.172 123.199 122.820 0.346 0.000 1.883 56 A HA -0.258 3.996 4.320 -0.110 0.000 0.217 56 A C 2.052 179.780 177.584 0.240 0.000 1.186 56 A CA 2.100 54.287 52.037 0.251 0.000 0.624 56 A CB -0.693 18.419 19.000 0.187 0.000 0.822 56 A HN 0.547 nan 8.150 nan 0.000 0.444 57 E N -1.923 118.434 120.200 0.262 0.000 2.077 57 E HA -0.193 4.091 4.350 -0.110 0.000 0.193 57 E C 1.907 178.656 176.600 0.248 0.000 0.989 57 E CA 1.397 57.954 56.400 0.261 0.000 0.800 57 E CB -0.286 29.615 29.700 0.336 0.000 0.746 57 E HN 0.770 nan 8.360 nan 0.000 0.452 58 Y N 0.716 121.113 120.300 0.161 0.000 2.200 58 Y HA -0.205 4.276 4.550 -0.115 0.000 0.290 58 Y C 2.240 178.186 175.900 0.077 0.000 1.137 58 Y CA 1.032 59.161 58.100 0.048 0.000 1.163 58 Y CB -0.006 38.475 38.460 0.036 0.000 0.988 58 Y HN 0.049 nan 8.280 nan 0.000 0.518 59 L N 0.601 122.017 121.223 0.323 0.000 2.017 59 L HA -0.209 4.065 4.340 -0.110 0.000 0.208 59 L C 2.294 179.291 176.870 0.212 0.000 1.073 59 L CA 2.252 57.274 54.840 0.303 0.000 0.745 59 L CB -0.943 41.308 42.059 0.320 0.000 0.894 59 L HN 0.346 nan 8.230 nan 0.000 0.432 60 E N -0.503 119.794 120.200 0.162 0.000 2.058 60 E HA -0.323 3.961 4.350 -0.110 0.000 0.194 60 E C 2.283 178.922 176.600 0.064 0.000 0.997 60 E CA 1.679 58.149 56.400 0.117 0.000 0.801 60 E CB -0.146 29.619 29.700 0.109 0.000 0.746 60 E HN 0.492 nan 8.360 nan 0.000 0.450 61 K N 0.344 120.744 120.400 0.001 0.000 2.097 61 K HA -0.036 4.218 4.320 -0.110 0.000 0.205 61 K C 0.766 177.284 176.600 -0.136 0.000 1.050 61 K CA 0.771 57.007 56.287 -0.086 0.000 0.938 61 K CB 0.080 32.469 32.500 -0.185 0.000 0.718 61 K HN 0.009 nan 8.250 nan 0.000 0.442 66 G N 0.693 109.369 108.800 -0.207 0.000 2.476 66 G HA2 -0.362 3.532 3.960 -0.110 0.000 0.218 66 G HA3 -0.362 3.532 3.960 -0.110 0.000 0.218 66 G C 1.424 176.263 174.900 -0.100 0.000 1.164 66 G CA 1.364 46.363 45.100 -0.169 0.000 0.768 66 G HN 0.336 nan 8.290 nan 0.000 0.560 67 K N 1.060 121.273 120.400 -0.312 0.000 2.097 67 K HA 0.177 4.431 4.320 -0.110 0.000 0.205 67 K C 2.679 179.211 176.600 -0.113 0.000 1.050 67 K CA 1.533 57.752 56.287 -0.113 0.000 0.938 67 K CB -0.649 31.614 32.500 -0.395 0.000 0.718 67 K HN 0.190 nan 8.250 nan 0.000 0.442 68 A N 0.709 123.453 122.820 -0.127 0.000 1.902 68 A HA -0.105 4.149 4.320 -0.110 0.000 0.217 68 A C 2.196 179.818 177.584 0.065 0.000 1.181 68 A CA 1.652 53.634 52.037 -0.091 0.000 0.623 68 A CB -0.737 18.219 19.000 -0.073 0.000 0.818 68 A HN 0.325 nan 8.150 nan 0.000 0.443 69 L N -0.895 120.427 121.223 0.165 0.000 2.083 69 L HA -0.253 4.021 4.340 -0.110 0.000 0.209 69 L C 2.881 179.877 176.870 0.210 0.000 1.083 69 L CA 1.507 56.478 54.840 0.218 0.000 0.752 69 L CB -0.552 41.602 42.059 0.160 0.000 0.899 69 L HN 0.498 nan 8.230 nan 0.000 0.433 70 Q N -0.372 119.524 119.800 0.161 0.000 2.046 70 Q HA -0.155 4.119 4.340 -0.110 0.000 0.200 70 Q C 2.000 178.070 176.000 0.117 0.000 0.975 70 Q CA 1.308 57.200 55.803 0.149 0.000 0.836 70 Q CB -0.115 28.718 28.738 0.159 0.000 0.896 70 Q HN 0.447 nan 8.270 nan 0.000 0.428 71 N N 0.139 118.880 118.700 0.068 0.000 2.223 71 N HA -0.172 4.502 4.740 -0.110 0.000 0.185 71 N C 1.394 176.939 175.510 0.059 0.000 1.016 71 N CA 0.918 53.982 53.050 0.022 0.000 0.863 71 N CB -0.307 38.146 38.487 -0.058 0.000 0.983 71 N HN 0.314 nan 8.380 nan 0.000 0.429 72 Y N 0.257 120.543 120.300 -0.024 0.000 2.333 72 Y HA -0.058 4.426 4.550 -0.110 0.000 0.290 72 Y C 1.489 177.410 175.900 0.036 0.000 1.144 72 Y CA 1.614 59.720 58.100 0.011 0.000 1.228 72 Y CB -0.109 38.421 38.460 0.115 0.000 0.985 72 Y HN 0.172 nan 8.280 nan 0.000 0.542 73 G N -0.633 108.292 108.800 0.207 0.000 2.205 73 G HA2 -0.179 3.715 3.960 -0.110 0.000 0.180 73 G HA3 -0.179 3.715 3.960 -0.110 0.000 0.180 73 G C -0.190 174.815 174.900 0.176 0.000 1.004 73 G CA -0.050 45.119 45.100 0.114 0.000 0.670 73 G HN 0.232 nan 8.290 nan 0.000 0.496 74 L N 1.712 123.096 121.223 0.267 0.000 2.453 74 L HA 0.490 4.764 4.340 -0.110 0.000 0.272 74 L C 1.305 178.256 176.870 0.135 0.000 1.182 74 L CA -0.391 54.567 54.840 0.197 0.000 0.858 74 L CB 0.964 43.133 42.059 0.184 0.000 1.120 74 L HN 0.232 nan 8.230 nan 0.000 0.474 75 V N 1.310 121.287 119.914 0.105 0.000 3.093 75 V HA 0.472 4.526 4.120 -0.110 0.000 0.320 75 V C 0.388 176.529 176.094 0.078 0.000 1.093 75 V CA -1.044 61.305 62.300 0.082 0.000 1.016 75 V CB 1.757 33.617 31.823 0.061 0.000 1.096 75 V HN 0.386 nan 8.190 nan 0.000 0.452 76 V N 2.180 122.133 119.914 0.066 0.000 2.720 76 V HA 0.095 4.149 4.120 -0.110 0.000 0.307 76 V C 1.205 177.332 176.094 0.056 0.000 1.071 76 V CA 1.806 64.143 62.300 0.061 0.000 1.199 76 V CB -0.360 31.487 31.823 0.041 0.000 0.900 76 V HN 1.283 nan 8.190 nan 0.000 0.494 77 D N 2.129 122.567 120.400 0.063 0.000 3.077 77 D HA -0.135 4.439 4.640 -0.110 0.000 0.212 77 D C 0.834 177.168 176.300 0.056 0.000 1.125 77 D CA 1.327 55.362 54.000 0.058 0.000 0.970 77 D CB -1.068 39.759 40.800 0.045 0.000 1.110 77 D HN 0.951 nan 8.370 nan 0.000 0.419 78 G N -0.387 108.451 108.800 0.064 0.000 2.631 78 G HA2 0.482 4.375 3.960 -0.110 0.000 0.271 78 G HA3 0.482 4.375 3.960 -0.110 0.000 0.271 78 G C -0.055 174.878 174.900 0.054 0.000 1.302 78 G CA -0.242 44.896 45.100 0.064 0.000 1.002 78 G HN 0.146 nan 8.290 nan 0.000 0.519 79 R N -0.748 119.779 120.500 0.046 0.000 2.604 79 R HA 0.423 4.697 4.340 -0.110 0.000 0.281 79 R C -0.452 175.857 176.300 0.015 0.000 1.020 79 R CA -0.529 55.588 56.100 0.029 0.000 0.899 79 R CB 1.560 31.874 30.300 0.023 0.000 1.205 79 R HN 0.714 nan 8.270 nan 0.000 0.450 80 I N -1.688 118.886 120.570 0.006 0.000 3.002 80 I HA 0.967 5.071 4.170 -0.110 0.000 0.310 80 I C -0.750 175.359 176.117 -0.013 0.000 1.087 80 I CA -1.110 60.192 61.300 0.004 0.000 1.017 80 I CB 2.593 40.633 38.000 0.067 0.000 1.226 80 I HN 0.566 nan 8.210 nan 0.000 0.443 81 A N 3.327 126.139 122.820 -0.013 0.000 2.527 81 A HA 0.904 5.158 4.320 -0.110 0.000 0.293 81 A C -1.393 176.156 177.584 -0.059 0.000 1.117 81 A CA -0.705 51.299 52.037 -0.054 0.000 0.723 81 A CB 1.702 20.662 19.000 -0.067 0.000 1.313 81 A HN 0.674 nan 8.150 nan 0.000 0.411 82 L N -0.165 120.962 121.223 -0.160 0.000 2.342 82 L HA 0.663 4.937 4.340 -0.110 0.000 0.271 82 L C -0.537 176.222 176.870 -0.186 0.000 1.008 82 L CA -0.346 54.353 54.840 -0.234 0.000 0.818 82 L CB 2.014 43.739 42.059 -0.557 0.000 1.296 82 L HN 0.713 nan 8.230 nan 0.000 0.427 83 C N 2.023 121.223 119.300 -0.166 0.000 2.534 83 C HA 0.807 5.201 4.460 -0.110 0.000 0.309 83 C C -0.476 174.452 174.990 -0.103 0.000 1.072 83 C CA -0.210 58.705 59.018 -0.170 0.000 1.441 83 C CB -0.194 27.433 27.740 -0.187 0.000 1.906 83 C HN 0.791 nan 8.230 nan 0.000 0.429 84 S N 4.379 120.074 115.700 -0.009 0.000 2.535 84 S HA 0.458 4.862 4.470 -0.110 0.000 0.272 84 S C -0.788 173.878 174.600 0.109 0.000 1.149 84 S CA -0.425 57.818 58.200 0.072 0.000 0.888 84 S CB 1.235 64.521 63.200 0.143 0.000 1.110 84 S HN 0.908 nan 8.310 nan 0.000 0.463 85 E N 3.072 123.283 120.200 0.019 0.000 2.428 85 E HA 0.099 4.383 4.350 -0.110 0.000 0.257 85 E C -0.529 176.046 176.600 -0.042 0.000 1.197 85 E CA -0.279 56.101 56.400 -0.033 0.000 0.974 85 E CB 0.002 29.670 29.700 -0.052 0.000 0.976 85 E HN 0.554 nan 8.360 nan 0.000 0.463 86 N N -0.084 118.492 118.700 -0.206 0.000 2.412 86 N HA 0.075 4.749 4.740 -0.110 0.000 0.258 86 N C -0.367 175.104 175.510 -0.064 0.000 1.236 86 N CA 0.171 53.018 53.050 -0.339 0.000 0.882 86 N CB -0.130 37.907 38.487 -0.749 0.000 1.066 86 N HN 0.618 nan 8.380 nan 0.000 0.465 87 C N 0.630 120.022 119.300 0.154 0.000 3.239 87 C HA 0.421 4.815 4.460 -0.110 0.000 0.317 87 C C 1.363 176.506 174.990 0.254 0.000 1.310 87 C CA -0.895 58.222 59.018 0.165 0.000 1.371 87 C CB 1.589 29.395 27.740 0.110 0.000 1.714 87 C HN 0.784 nan 8.230 nan 0.000 0.473 88 E N 0.770 121.083 120.200 0.189 0.000 2.338 88 E HA -0.180 4.103 4.350 -0.110 0.000 0.197 88 E C 0.840 177.377 176.600 -0.106 0.000 1.007 88 E CA 1.673 58.141 56.400 0.114 0.000 0.849 88 E CB -0.234 29.653 29.700 0.312 0.000 0.774 88 E HN 0.866 nan 8.360 nan 0.000 0.506 89 E N 0.112 120.279 120.200 -0.055 0.000 2.481 89 E HA 0.066 4.350 4.350 -0.110 0.000 0.195 89 E C 1.222 177.686 176.600 -0.227 0.000 1.047 89 E CA -0.013 56.244 56.400 -0.238 0.000 0.867 89 E CB -0.463 29.132 29.700 -0.174 0.000 0.858 89 E HN 0.263 nan 8.360 nan 0.000 0.513 90 F N -0.126 119.662 119.950 -0.270 0.000 2.120 90 F HA -0.218 4.242 4.527 -0.112 0.000 0.300 90 F C 1.175 176.630 175.800 -0.576 0.000 1.095 90 F CA 1.414 59.179 58.000 -0.391 0.000 1.249 90 F CB 0.015 38.800 39.000 -0.358 0.000 0.995 90 F HN 0.036 nan 8.300 nan 0.000 0.480 91 F N -0.306 119.550 119.950 -0.157 0.000 2.811 91 F HA 0.073 4.534 4.527 -0.110 0.000 0.301 91 F C 1.878 177.541 175.800 -0.229 0.000 1.151 91 F CA 0.198 58.115 58.000 -0.138 0.000 1.412 91 F CB -0.571 38.400 39.000 -0.047 0.000 1.113 91 F HN -0.049 nan 8.300 nan 0.000 0.579 92 I N 0.862 121.217 120.570 -0.358 0.000 2.142 92 I HA -0.197 3.907 4.170 -0.110 0.000 0.240 92 I C -0.458 175.338 176.117 -0.535 0.000 1.078 92 I CA 1.287 62.256 61.300 -0.552 0.000 1.343 92 I CB -1.564 36.001 38.000 -0.725 0.000 1.046 92 I HN -0.002 nan 8.210 nan 0.000 0.405 93 P HA -0.071 nan 4.420 nan 0.000 0.221 93 P C 1.903 178.896 177.300 -0.512 0.000 1.150 93 P CA 0.933 63.559 63.100 -0.790 0.000 0.800 93 P CB 0.043 31.031 31.700 -1.187 0.000 0.787 94 V N -0.116 119.542 119.914 -0.427 0.000 2.261 94 V HA -0.232 3.822 4.120 -0.110 0.000 0.246 94 V C 2.340 178.313 176.094 -0.201 0.000 1.047 94 V CA 1.731 63.880 62.300 -0.252 0.000 1.015 94 V CB -1.061 30.683 31.823 -0.131 0.000 0.642 94 V HN 0.043 nan 8.190 nan 0.000 0.446 95 I N 0.432 120.862 120.570 -0.233 0.000 2.252 95 I HA -0.199 3.905 4.170 -0.110 0.000 0.245 95 I C 2.694 178.400 176.117 -0.685 0.000 1.102 95 I CA 1.348 62.398 61.300 -0.417 0.000 1.385 95 I CB -0.649 37.120 38.000 -0.385 0.000 1.064 95 I HN 0.275 nan 8.210 nan 0.000 0.414 96 A N 1.116 123.631 122.820 -0.507 0.000 1.908 96 A HA -0.176 4.078 4.320 -0.110 0.000 0.218 96 A C 2.444 179.966 177.584 -0.102 0.000 1.181 96 A CA 2.119 53.970 52.037 -0.311 0.000 0.627 96 A CB -1.494 17.342 19.000 -0.275 0.000 0.818 96 A HN 0.469 nan 8.150 nan 0.000 0.445 97 G N -0.363 108.359 108.800 -0.131 0.000 2.418 97 G HA2 -0.132 3.761 3.960 -0.110 0.000 0.217 97 G HA3 -0.132 3.761 3.960 -0.110 0.000 0.217 97 G C 1.538 176.495 174.900 0.095 0.000 1.158 97 G CA 0.975 46.066 45.100 -0.014 0.000 0.771 97 G HN 0.441 nan 8.290 nan 0.000 0.545 98 L N -0.385 120.874 121.223 0.061 0.000 2.131 98 L HA -0.004 4.270 4.340 -0.110 0.000 0.210 98 L C 2.624 179.760 176.870 0.444 0.000 1.092 98 L CA 0.491 55.459 54.840 0.215 0.000 0.759 98 L CB -0.399 41.735 42.059 0.125 0.000 0.903 98 L HN 0.062 nan 8.230 nan 0.000 0.435 99 F N 0.339 120.423 119.950 0.223 0.000 2.234 99 F HA -0.119 4.357 4.527 -0.085 0.000 0.299 99 F C 2.168 178.132 175.800 0.275 0.000 1.087 99 F CA 1.036 59.204 58.000 0.280 0.000 1.340 99 F CB -0.422 38.794 39.000 0.359 0.000 1.031 99 F HN 0.134 nan 8.300 nan 0.000 0.500 100 I N -4.123 116.702 120.570 0.426 0.000 4.154 100 I HA 0.509 4.613 4.170 -0.110 0.000 0.334 100 I C 1.306 177.539 176.117 0.194 0.000 1.371 100 I CA 0.621 62.105 61.300 0.307 0.000 1.110 100 I CB 0.109 38.304 38.000 0.326 0.000 1.085 100 I HN 0.093 nan 8.210 nan 0.000 0.398 101 G N 2.052 110.974 108.800 0.204 0.000 2.160 101 G HA2 -0.191 3.702 3.960 -0.110 0.000 0.244 101 G HA3 -0.191 3.702 3.960 -0.110 0.000 0.244 101 G C -0.092 174.893 174.900 0.142 0.000 1.022 101 G CA 0.177 45.372 45.100 0.160 0.000 0.741 101 G HN 0.308 nan 8.290 nan 0.000 0.508 102 V N 0.732 120.730 119.914 0.139 0.000 2.370 102 V HA 0.708 4.762 4.120 -0.110 0.000 0.283 102 V C 1.254 177.396 176.094 0.080 0.000 1.023 102 V CA -0.107 62.252 62.300 0.098 0.000 0.857 102 V CB 1.513 33.388 31.823 0.086 0.000 0.985 102 V HN 0.753 nan 8.190 nan 0.000 0.443 103 G N 4.046 112.888 108.800 0.069 0.000 2.441 103 G HA2 0.417 4.311 3.960 -0.110 0.000 0.243 103 G HA3 0.417 4.311 3.960 -0.110 0.000 0.243 103 G C -0.547 174.363 174.900 0.017 0.000 1.281 103 G CA -0.099 45.031 45.100 0.050 0.000 0.854 103 G HN 0.581 nan 8.290 nan 0.000 0.560 104 V N 1.361 121.272 119.914 -0.006 0.000 2.448 104 V HA 0.639 4.693 4.120 -0.110 0.000 0.295 104 V C 0.362 176.438 176.094 -0.030 0.000 1.025 104 V CA -0.784 61.489 62.300 -0.045 0.000 0.859 104 V CB 1.569 33.331 31.823 -0.102 0.000 0.988 104 V HN 1.053 nan 8.190 nan 0.000 0.431 105 A N 7.163 129.965 122.820 -0.031 0.000 2.394 105 A HA 0.801 5.055 4.320 -0.110 0.000 0.333 105 A C -2.766 174.807 177.584 -0.018 0.000 1.397 105 A CA -1.619 50.417 52.037 -0.001 0.000 0.884 105 A CB 0.429 19.435 19.000 0.010 0.000 1.147 105 A HN 0.604 nan 8.150 nan 0.000 0.505 106 P HA 0.411 nan 4.420 nan 0.000 0.281 106 P C 0.051 177.427 177.300 0.127 0.000 1.252 106 P CA 0.141 63.281 63.100 0.068 0.000 0.778 106 P CB 1.512 33.329 31.700 0.195 0.000 0.895 107 T N -0.113 114.420 114.554 -0.035 0.000 2.865 107 T HA 0.485 4.769 4.350 -0.110 0.000 0.294 107 T C -0.768 173.632 174.700 -0.500 0.000 1.119 107 T CA -0.885 60.957 62.100 -0.431 0.000 1.007 107 T CB 1.434 69.827 68.868 -0.792 0.000 1.225 107 T HN 0.182 nan 8.240 nan 0.000 0.515 108 N N 0.372 118.468 118.700 -1.007 0.000 2.361 108 N HA 0.167 4.840 4.740 -0.110 0.000 0.302 108 N C 0.872 176.166 175.510 -0.360 0.000 1.074 108 N CA -0.461 52.271 53.050 -0.531 0.000 0.850 108 N CB 2.197 40.347 38.487 -0.562 0.000 1.228 108 N HN 0.914 nan 8.380 nan 0.000 0.491 109 E N 2.695 122.796 120.200 -0.165 0.000 2.209 109 E HA -0.179 4.105 4.350 -0.110 0.000 0.196 109 E C 1.318 177.903 176.600 -0.026 0.000 0.993 109 E CA 0.911 57.255 56.400 -0.094 0.000 0.819 109 E CB 0.128 29.793 29.700 -0.058 0.000 0.745 109 E HN 0.644 nan 8.360 nan 0.000 0.477 110 I N 1.074 121.649 120.570 0.008 0.000 3.176 110 I HA -0.132 3.971 4.170 -0.110 0.000 0.275 110 I C 0.028 176.240 176.117 0.157 0.000 1.298 110 I CA 0.140 61.481 61.300 0.068 0.000 1.445 110 I CB -0.293 37.740 38.000 0.056 0.000 1.075 110 I HN -0.063 nan 8.210 nan 0.000 0.482 111 Y N 1.439 121.701 120.300 -0.064 0.000 2.702 111 Y HA 0.055 4.539 4.550 -0.110 0.000 0.336 111 Y C 1.644 177.534 175.900 -0.016 0.000 1.235 111 Y CA -0.556 57.522 58.100 -0.036 0.000 1.492 111 Y CB -0.380 38.057 38.460 -0.038 0.000 1.308 111 Y HN 0.145 nan 8.280 nan 0.000 0.589 112 T N 0.129 114.749 114.554 0.111 0.000 2.802 112 T HA 0.143 4.426 4.350 -0.110 0.000 0.305 112 T C 1.412 176.169 174.700 0.095 0.000 1.053 112 T CA -0.636 61.508 62.100 0.072 0.000 1.058 112 T CB 0.539 69.425 68.868 0.029 0.000 0.988 112 T HN 0.644 nan 8.240 nan 0.000 0.539 113 L N 0.575 121.837 121.223 0.065 0.000 2.079 113 L HA -0.090 4.184 4.340 -0.110 0.000 0.210 113 L C 3.301 180.213 176.870 0.070 0.000 1.081 113 L CA 1.390 56.267 54.840 0.063 0.000 0.752 113 L CB -0.404 41.679 42.059 0.039 0.000 0.896 113 L HN 0.729 nan 8.230 nan 0.000 0.433 114 R N -0.242 120.290 120.500 0.054 0.000 2.081 114 R HA -0.176 4.098 4.340 -0.110 0.000 0.235 114 R C 2.154 178.500 176.300 0.077 0.000 1.131 114 R CA 1.505 57.636 56.100 0.050 0.000 0.960 114 R CB -0.238 30.071 30.300 0.016 0.000 0.856 114 R HN 0.465 nan 8.270 nan 0.000 0.436 115 E N 0.414 120.653 120.200 0.066 0.000 2.072 115 E HA -0.191 4.093 4.350 -0.110 0.000 0.191 115 E C 1.909 178.647 176.600 0.230 0.000 0.985 115 E CA 0.875 57.318 56.400 0.071 0.000 0.801 115 E CB -0.051 29.596 29.700 -0.089 0.000 0.750 115 E HN 0.086 nan 8.360 nan 0.000 0.452 116 L N 0.509 121.898 121.223 0.278 0.000 2.056 116 L HA -0.097 4.177 4.340 -0.110 0.000 0.207 116 L C 2.281 179.241 176.870 0.150 0.000 1.078 116 L CA 1.133 56.134 54.840 0.269 0.000 0.749 116 L CB -0.336 41.814 42.059 0.152 0.000 0.901 116 L HN -0.009 nan 8.230 nan 0.000 0.433 117 V N -0.974 119.012 119.914 0.119 0.000 2.407 117 V HA -0.341 3.713 4.120 -0.110 0.000 0.248 117 V C 2.520 178.674 176.094 0.100 0.000 1.055 117 V CA 2.183 64.535 62.300 0.086 0.000 1.049 117 V CB -0.434 31.431 31.823 0.071 0.000 0.662 117 V HN 0.747 nan 8.190 nan 0.000 0.455 118 H N -0.647 118.455 119.070 0.055 0.000 2.326 118 H HA -0.093 4.397 4.556 -0.110 0.000 0.301 118 H C 2.571 177.937 175.328 0.063 0.000 1.081 118 H CA 2.095 58.171 56.048 0.046 0.000 1.334 118 H CB -0.163 29.618 29.762 0.032 0.000 1.385 118 H HN 0.465 nan 8.280 nan 0.000 0.504 119 S N -0.539 115.255 115.700 0.157 0.000 2.348 119 S HA -0.094 4.310 4.470 -0.110 0.000 0.221 119 S C 2.138 176.770 174.600 0.053 0.000 1.033 119 S CA 1.402 59.687 58.200 0.143 0.000 1.010 119 S CB -0.398 62.987 63.200 0.309 0.000 0.891 119 S HN 0.469 nan 8.310 nan 0.000 0.442 120 L N 0.892 122.142 121.223 0.045 0.000 2.291 120 L HA 0.079 4.353 4.340 -0.110 0.000 0.214 120 L C 2.738 179.594 176.870 -0.023 0.000 1.120 120 L CA 0.852 55.693 54.840 0.003 0.000 0.799 120 L CB -0.949 41.103 42.059 -0.011 0.000 0.925 120 L HN 0.481 nan 8.230 nan 0.000 0.446 121 G N 0.399 109.170 108.800 -0.047 0.000 2.448 121 G HA2 -0.166 3.728 3.960 -0.110 0.000 0.219 121 G HA3 -0.166 3.728 3.960 -0.110 0.000 0.219 121 G C 1.587 176.429 174.900 -0.098 0.000 1.127 121 G CA 0.470 45.524 45.100 -0.076 0.000 0.766 121 G HN 0.282 nan 8.290 nan 0.000 0.552 122 I N 1.286 121.784 120.570 -0.121 0.000 2.339 122 I HA -0.099 4.005 4.170 -0.110 0.000 0.245 122 I C 3.037 179.140 176.117 -0.023 0.000 1.096 122 I CA 1.346 62.595 61.300 -0.086 0.000 1.408 122 I CB -0.074 37.871 38.000 -0.092 0.000 1.092 122 I HN 0.281 nan 8.210 nan 0.000 0.423 123 S N 0.169 115.866 115.700 -0.005 0.000 2.461 123 S HA -0.047 4.356 4.470 -0.110 0.000 0.228 123 S C 0.877 175.480 174.600 0.005 0.000 1.005 123 S CA 0.020 58.228 58.200 0.012 0.000 0.942 123 S CB -0.293 62.921 63.200 0.024 0.000 0.776 123 S HN 0.329 nan 8.310 nan 0.000 0.514 124 K N 1.583 121.980 120.400 -0.005 0.000 3.419 124 K HA -0.098 4.156 4.320 -0.110 0.000 0.272 124 K C -2.712 173.887 176.600 -0.001 0.000 0.973 124 K CA 0.502 56.786 56.287 -0.004 0.000 0.749 124 K CB -1.650 30.851 32.500 0.001 0.000 1.403 124 K HN 0.500 nan 8.250 nan 0.000 0.456 125 P HA 0.017 nan 4.420 nan 0.000 0.275 125 P C 0.515 177.802 177.300 -0.021 0.000 1.227 125 P CA 0.002 63.090 63.100 -0.019 0.000 0.781 125 P CB 1.184 32.859 31.700 -0.042 0.000 0.906 126 T N 2.095 116.643 114.554 -0.009 0.000 2.851 126 T HA 0.093 4.377 4.350 -0.110 0.000 0.262 126 T C 1.052 175.719 174.700 -0.054 0.000 1.043 126 T CA 1.075 63.183 62.100 0.013 0.000 1.140 126 T CB -0.192 68.723 68.868 0.077 0.000 0.872 126 T HN 0.384 nan 8.240 nan 0.000 0.446 127 I N 1.216 121.693 120.570 -0.155 0.000 2.509 127 I HA 0.432 4.536 4.170 -0.110 0.000 0.293 127 I C -1.106 174.811 176.117 -0.333 0.000 1.020 127 I CA -1.073 60.020 61.300 -0.346 0.000 1.088 127 I CB 2.607 40.240 38.000 -0.612 0.000 1.267 127 I HN -0.204 nan 8.210 nan 0.000 0.430 128 V N 5.857 125.530 119.914 -0.400 0.000 2.417 128 V HA 0.358 4.412 4.120 -0.110 0.000 0.291 128 V C -0.630 175.162 176.094 -0.504 0.000 1.024 128 V CA -0.510 61.599 62.300 -0.319 0.000 0.861 128 V CB 1.403 33.095 31.823 -0.218 0.000 0.985 128 V HN 0.373 nan 8.190 nan 0.000 0.436 129 F N 3.142 122.912 119.950 -0.299 0.000 2.368 129 F HA 0.437 4.899 4.527 -0.107 0.000 0.362 129 F C 0.857 176.493 175.800 -0.272 0.000 1.137 129 F CA 0.247 58.060 58.000 -0.311 0.000 1.161 129 F CB 1.351 40.133 39.000 -0.364 0.000 1.265 129 F HN 0.451 nan 8.300 nan 0.000 0.530 130 S N 2.288 117.902 115.700 -0.144 0.000 2.525 130 S HA 0.537 4.940 4.470 -0.110 0.000 0.290 130 S C 0.050 174.585 174.600 -0.107 0.000 1.152 130 S CA -0.826 57.290 58.200 -0.140 0.000 1.072 130 S CB 0.707 63.794 63.200 -0.189 0.000 1.027 130 S HN 0.644 nan 8.310 nan 0.000 0.500 131 S N 4.034 119.680 115.700 -0.090 0.000 2.600 131 S HA 0.286 4.690 4.470 -0.110 0.000 0.265 131 S C 1.105 175.638 174.600 -0.111 0.000 1.325 131 S CA -0.454 57.693 58.200 -0.089 0.000 1.002 131 S CB 0.390 63.555 63.200 -0.059 0.000 0.921 131 S HN 0.818 nan 8.310 nan 0.000 0.554 132 K N 0.892 121.184 120.400 -0.180 0.000 2.074 132 K HA -0.175 4.079 4.320 -0.110 0.000 0.209 132 K C 2.176 178.747 176.600 -0.047 0.000 1.048 132 K CA 1.698 57.850 56.287 -0.225 0.000 0.926 132 K CB -0.299 31.878 32.500 -0.538 0.000 0.713 132 K HN 0.659 nan 8.250 nan 0.000 0.444 133 K N 0.365 120.729 120.400 -0.060 0.000 2.097 133 K HA -0.123 4.131 4.320 -0.110 0.000 0.206 133 K C 2.005 178.591 176.600 -0.024 0.000 1.049 133 K CA 1.506 57.778 56.287 -0.025 0.000 0.933 133 K CB -0.133 32.346 32.500 -0.034 0.000 0.717 133 K HN 0.265 nan 8.250 nan 0.000 0.442 134 G N 0.749 109.521 108.800 -0.047 0.000 2.813 134 G HA2 -0.121 3.772 3.960 -0.110 0.000 0.209 134 G HA3 -0.121 3.772 3.960 -0.110 0.000 0.209 134 G C 1.224 176.081 174.900 -0.071 0.000 1.150 134 G CA -0.030 45.033 45.100 -0.061 0.000 0.785 134 G HN 0.222 nan 8.290 nan 0.000 0.535 135 L N 0.987 122.174 121.223 -0.060 0.000 2.012 135 L HA -0.059 4.215 4.340 -0.110 0.000 0.210 135 L C 2.010 178.823 176.870 -0.095 0.000 1.073 135 L CA 2.021 56.798 54.840 -0.104 0.000 0.748 135 L CB -0.392 41.639 42.059 -0.047 0.000 0.891 135 L HN 0.058 nan 8.230 nan 0.000 0.431 136 D N -0.363 120.014 120.400 -0.037 0.000 2.144 136 D HA -0.184 4.390 4.640 -0.110 0.000 0.199 136 D C 2.183 178.465 176.300 -0.031 0.000 0.984 136 D CA 1.252 55.238 54.000 -0.024 0.000 0.834 136 D CB -0.030 40.770 40.800 0.000 0.000 0.955 136 D HN 0.413 nan 8.370 nan 0.000 0.465 137 K N 0.260 120.640 120.400 -0.034 0.000 2.057 137 K HA -0.056 4.198 4.320 -0.110 0.000 0.206 137 K C 2.179 178.752 176.600 -0.046 0.000 1.050 137 K CA 0.526 56.796 56.287 -0.028 0.000 0.935 137 K CB 0.000 32.487 32.500 -0.023 0.000 0.715 137 K HN -0.006 nan 8.250 nan 0.000 0.439 138 V N 1.804 121.669 119.914 -0.082 0.000 2.295 138 V HA -0.245 3.809 4.120 -0.110 0.000 0.246 138 V C 2.170 178.210 176.094 -0.091 0.000 1.049 138 V CA 1.603 63.841 62.300 -0.105 0.000 1.024 138 V CB -0.402 31.325 31.823 -0.159 0.000 0.648 138 V HN 0.266 nan 8.190 nan 0.000 0.447 139 I N 0.040 120.552 120.570 -0.097 0.000 2.208 139 I HA -0.276 3.828 4.170 -0.110 0.000 0.245 139 I C 2.563 178.670 176.117 -0.016 0.000 1.097 139 I CA 1.988 63.259 61.300 -0.049 0.000 1.363 139 I CB -0.645 37.341 38.000 -0.024 0.000 1.051 139 I HN 0.317 nan 8.210 nan 0.000 0.413 140 T N 0.260 114.805 114.554 -0.015 0.000 2.708 140 T HA -0.133 4.151 4.350 -0.110 0.000 0.266 140 T C 2.013 176.713 174.700 -0.000 0.000 1.037 140 T CA 1.316 63.415 62.100 -0.001 0.000 1.146 140 T CB -0.273 68.596 68.868 0.002 0.000 0.865 140 T HN 0.098 nan 8.240 nan 0.000 0.435 141 V N 1.629 121.538 119.914 -0.008 0.000 2.392 141 V HA -0.217 3.837 4.120 -0.110 0.000 0.249 141 V C 2.614 178.704 176.094 -0.006 0.000 1.059 141 V CA 1.856 64.155 62.300 -0.003 0.000 1.051 141 V CB -0.667 31.150 31.823 -0.010 0.000 0.658 141 V HN 0.533 nan 8.190 nan 0.000 0.455 142 Q N -0.065 119.726 119.800 -0.014 0.000 2.297 142 Q HA -0.249 4.025 4.340 -0.110 0.000 0.208 142 Q C 2.158 178.160 176.000 0.004 0.000 0.981 142 Q CA 1.484 57.282 55.803 -0.008 0.000 0.876 142 Q CB -0.048 28.685 28.738 -0.009 0.000 0.921 142 Q HN 0.621 nan 8.270 nan 0.000 0.446 143 K N -0.883 119.522 120.400 0.007 0.000 2.211 143 K HA -0.072 4.182 4.320 -0.110 0.000 0.203 143 K C 1.758 178.364 176.600 0.010 0.000 1.050 143 K CA 1.529 57.822 56.287 0.011 0.000 0.945 143 K CB 0.180 32.687 32.500 0.012 0.000 0.732 143 K HN 0.165 nan 8.250 nan 0.000 0.451 144 T N 0.187 114.747 114.554 0.010 0.000 3.004 144 T HA 0.039 4.323 4.350 -0.110 0.000 0.243 144 T C 0.692 175.396 174.700 0.007 0.000 1.020 144 T CA 0.267 62.374 62.100 0.012 0.000 1.145 144 T CB 0.422 69.301 68.868 0.017 0.000 0.876 144 T HN -0.165 nan 8.240 nan 0.000 0.449 145 V N 4.208 124.124 119.914 0.003 0.000 2.162 145 V HA 0.136 4.190 4.120 -0.110 0.000 0.255 145 V C 1.714 177.808 176.094 -0.001 0.000 1.304 145 V CA 0.140 62.439 62.300 -0.002 0.000 1.198 145 V CB -0.637 31.181 31.823 -0.008 0.000 1.333 145 V HN 0.634 nan 8.190 nan 0.000 0.493 146 T N -1.475 113.081 114.554 0.004 0.000 3.118 146 T HA -0.131 4.153 4.350 -0.110 0.000 0.260 146 T C 1.677 176.383 174.700 0.009 0.000 1.139 146 T CA 1.008 63.112 62.100 0.007 0.000 1.085 146 T CB -0.361 68.513 68.868 0.009 0.000 0.934 146 T HN 0.671 nan 8.240 nan 0.000 0.518 147 T N 0.087 114.646 114.554 0.007 0.000 3.118 147 T HA 0.281 4.565 4.350 -0.110 0.000 0.260 147 T C 0.776 175.484 174.700 0.013 0.000 1.139 147 T CA -0.270 61.837 62.100 0.012 0.000 1.085 147 T CB -0.783 68.091 68.868 0.011 0.000 0.934 147 T HN 0.477 nan 8.240 nan 0.000 0.518 148 I N 2.478 123.049 120.570 0.002 0.000 2.494 148 I HA 0.141 4.245 4.170 -0.110 0.000 0.289 148 I C 1.597 177.720 176.117 0.009 0.000 1.106 148 I CA -0.118 61.176 61.300 -0.010 0.000 1.369 148 I CB 0.839 38.819 38.000 -0.033 0.000 1.410 148 I HN 0.139 nan 8.210 nan 0.000 0.523 149 K N 4.000 124.418 120.400 0.030 0.000 2.137 149 K HA 0.076 4.330 4.320 -0.110 0.000 0.202 149 K C 0.121 176.765 176.600 0.074 0.000 1.052 149 K CA 0.977 57.306 56.287 0.070 0.000 0.961 149 K CB 0.439 33.019 32.500 0.133 0.000 0.741 149 K HN 0.604 nan 8.250 nan 0.000 0.452 150 T N 0.553 115.121 114.554 0.023 0.000 2.933 150 T HA 0.467 4.751 4.350 -0.110 0.000 0.305 150 T C -0.968 173.638 174.700 -0.156 0.000 1.092 150 T CA -0.651 61.447 62.100 -0.005 0.000 1.008 150 T CB 1.872 70.759 68.868 0.030 0.000 1.102 150 T HN 0.017 nan 8.240 nan 0.000 0.469 151 I N 2.426 122.935 120.570 -0.101 0.000 2.436 151 I HA 0.583 4.687 4.170 -0.110 0.000 0.289 151 I C -0.713 175.264 176.117 -0.235 0.000 1.010 151 I CA -1.024 60.128 61.300 -0.247 0.000 1.098 151 I CB 1.906 39.720 38.000 -0.311 0.000 1.266 151 I HN 0.248 nan 8.210 nan 0.000 0.434 152 V N 6.474 126.111 119.914 -0.463 0.000 2.555 152 V HA 0.422 4.476 4.120 -0.110 0.000 0.302 152 V C -0.007 175.958 176.094 -0.215 0.000 1.038 152 V CA -0.741 61.333 62.300 -0.376 0.000 0.887 152 V CB 2.312 33.654 31.823 -0.802 0.000 0.991 152 V HN 0.393 nan 8.190 nan 0.000 0.434 153 I N 5.232 125.771 120.570 -0.052 0.000 2.322 153 I HA 0.134 4.238 4.170 -0.110 0.000 0.292 153 I C 0.892 177.002 176.117 -0.011 0.000 1.060 153 I CA 0.067 61.351 61.300 -0.027 0.000 1.309 153 I CB 0.899 38.928 38.000 0.048 0.000 1.415 153 I HN 0.594 nan 8.210 nan 0.000 0.492 154 L N 6.246 127.452 121.223 -0.028 0.000 2.109 154 L HA -0.071 4.203 4.340 -0.110 0.000 0.207 154 L C 1.276 178.122 176.870 -0.039 0.000 1.086 154 L CA 1.797 56.624 54.840 -0.022 0.000 0.760 154 L CB -0.281 41.743 42.059 -0.059 0.000 0.910 154 L HN 0.714 nan 8.230 nan 0.000 0.437 155 D N -1.276 119.090 120.400 -0.056 0.000 2.892 155 D HA 0.193 4.766 4.640 -0.110 0.000 0.291 155 D C -0.159 176.097 176.300 -0.072 0.000 1.341 155 D CA -0.038 53.935 54.000 -0.045 0.000 0.844 155 D CB 0.082 40.856 40.800 -0.044 0.000 1.093 155 D HN 0.113 nan 8.370 nan 0.000 0.480 156 S N -0.173 115.496 115.700 -0.052 0.000 2.541 156 S HA 0.328 4.732 4.470 -0.110 0.000 0.280 156 S C 0.515 175.126 174.600 0.019 0.000 1.112 156 S CA -0.687 57.486 58.200 -0.044 0.000 0.925 156 S CB 1.530 64.681 63.200 -0.082 0.000 1.067 156 S HN -0.011 nan 8.310 nan 0.000 0.479 157 K N 1.638 122.057 120.400 0.031 0.000 2.426 157 K HA 0.164 4.418 4.320 -0.110 0.000 0.193 157 K C 0.685 177.321 176.600 0.059 0.000 1.028 157 K CA 0.558 56.874 56.287 0.048 0.000 1.047 157 K CB -0.045 32.480 32.500 0.042 0.000 0.821 157 K HN 0.599 nan 8.250 nan 0.000 0.513 158 V N -1.471 118.484 119.914 0.069 0.000 3.040 158 V HA 0.415 4.469 4.120 -0.110 0.000 0.312 158 V C -0.616 175.550 176.094 0.121 0.000 1.115 158 V CA -1.467 60.884 62.300 0.085 0.000 0.998 158 V CB 1.840 33.712 31.823 0.082 0.000 1.042 158 V HN -0.147 nan 8.190 nan 0.000 0.433 159 D N 1.280 121.750 120.400 0.117 0.000 2.449 159 D HA 0.247 4.821 4.640 -0.110 0.000 0.236 159 D C -0.953 175.471 176.300 0.208 0.000 1.149 159 D CA 0.983 55.070 54.000 0.144 0.000 0.878 159 D CB 0.421 41.276 40.800 0.092 0.000 1.198 159 D HN 0.810 nan 8.370 nan 0.000 0.446 160 Y N 1.024 121.373 120.300 0.082 0.000 2.354 160 Y HA 0.221 4.705 4.550 -0.110 0.000 0.330 160 Y C 0.086 176.071 175.900 0.142 0.000 1.011 160 Y CA -0.884 57.269 58.100 0.087 0.000 1.099 160 Y CB 1.005 39.508 38.460 0.071 0.000 1.179 160 Y HN 0.427 nan 8.280 nan 0.000 0.442 161 R N 4.245 124.519 120.500 -0.377 0.000 3.502 161 R HA -0.243 4.031 4.340 -0.110 0.000 0.266 161 R C 0.991 177.240 176.300 -0.084 0.000 1.077 161 R CA 1.232 57.170 56.100 -0.270 0.000 0.718 161 R CB -1.759 28.312 30.300 -0.382 0.000 1.120 161 R HN 1.489 nan 8.270 nan 0.000 0.457 162 G N -2.055 106.675 108.800 -0.117 0.000 2.176 162 G HA2 -0.362 3.531 3.960 -0.110 0.000 0.253 162 G HA3 -0.362 3.531 3.960 -0.110 0.000 0.253 162 G C -0.137 174.545 174.900 -0.364 0.000 0.979 162 G CA 0.443 45.397 45.100 -0.244 0.000 0.641 162 G HN 0.393 nan 8.290 nan 0.000 0.530 163 Y N 0.992 121.293 120.300 0.002 0.000 2.361 163 Y HA 0.571 5.055 4.550 -0.111 0.000 0.332 163 Y C 1.048 176.978 175.900 0.051 0.000 1.101 163 Y CA -0.777 57.337 58.100 0.023 0.000 1.137 163 Y CB 0.943 39.417 38.460 0.023 0.000 1.207 163 Y HN 0.172 nan 8.280 nan 0.000 0.463 164 Q N 2.425 122.338 119.800 0.189 0.000 2.300 164 Q HA 0.164 4.438 4.340 -0.110 0.000 0.280 164 Q C 0.033 176.127 176.000 0.155 0.000 1.033 164 Q CA -0.385 55.514 55.803 0.160 0.000 0.903 164 Q CB 0.569 29.419 28.738 0.187 0.000 1.195 164 Q HN 0.840 nan 8.270 nan 0.000 0.386 165 C N 0.875 120.260 119.300 0.141 0.000 2.553 165 C HA 0.214 4.608 4.460 -0.110 0.000 0.345 165 C C 1.841 176.910 174.990 0.132 0.000 1.369 165 C CA -0.886 58.200 59.018 0.114 0.000 2.447 165 C CB -0.398 27.400 27.740 0.098 0.000 2.358 165 C HN 1.036 nan 8.230 nan 0.000 0.676 166 L N 1.209 122.499 121.223 0.112 0.000 2.013 166 L HA -0.110 4.164 4.340 -0.110 0.000 0.212 166 L C 2.100 179.068 176.870 0.163 0.000 1.073 166 L CA 2.304 57.233 54.840 0.148 0.000 0.753 166 L CB -1.020 41.078 42.059 0.066 0.000 0.890 166 L HN 0.780 nan 8.230 nan 0.000 0.432 167 D N -1.256 119.210 120.400 0.110 0.000 2.144 167 D HA -0.146 4.428 4.640 -0.110 0.000 0.199 167 D C 2.077 178.438 176.300 0.102 0.000 0.984 167 D CA 1.753 55.809 54.000 0.094 0.000 0.834 167 D CB -0.188 40.656 40.800 0.074 0.000 0.955 167 D HN 0.410 nan 8.370 nan 0.000 0.465 168 T N 0.471 115.095 114.554 0.116 0.000 2.777 168 T HA -0.127 4.157 4.350 -0.110 0.000 0.266 168 T C 1.692 176.461 174.700 0.116 0.000 1.040 168 T CA 0.501 62.662 62.100 0.101 0.000 1.141 168 T CB -0.412 68.518 68.868 0.104 0.000 0.868 168 T HN 0.113 nan 8.240 nan 0.000 0.444 169 F N 1.598 121.569 119.950 0.036 0.000 2.126 169 F HA -0.079 4.380 4.527 -0.112 0.000 0.299 169 F C 1.927 177.745 175.800 0.030 0.000 1.096 169 F CA 1.074 59.094 58.000 0.034 0.000 1.255 169 F CB -0.405 38.613 39.000 0.030 0.000 0.997 169 F HN 0.097 nan 8.300 nan 0.000 0.479 170 I N 0.286 120.928 120.570 0.119 0.000 2.179 170 I HA -0.326 3.778 4.170 -0.110 0.000 0.242 170 I C 2.545 178.615 176.117 -0.079 0.000 1.088 170 I CA 1.769 63.069 61.300 0.000 0.000 1.357 170 I CB -0.598 37.441 38.000 0.065 0.000 1.051 170 I HN 0.107 nan 8.210 nan 0.000 0.409 171 K N 0.847 121.232 120.400 -0.026 0.000 2.063 171 K HA -0.182 4.072 4.320 -0.110 0.000 0.208 171 K C 2.230 178.789 176.600 -0.069 0.000 1.048 171 K CA 1.341 57.614 56.287 -0.025 0.000 0.928 171 K CB 0.035 32.540 32.500 0.009 0.000 0.713 171 K HN 0.100 nan 8.250 nan 0.000 0.442 172 R N 0.402 120.839 120.500 -0.105 0.000 2.280 172 R HA -0.013 4.261 4.340 -0.110 0.000 0.207 172 R C 0.416 176.605 176.300 -0.184 0.000 1.043 172 R CA 0.905 56.931 56.100 -0.122 0.000 1.006 172 R CB -0.318 29.920 30.300 -0.103 0.000 0.885 172 R HN 0.366 nan 8.270 nan 0.000 0.467 173 N N -0.308 118.231 118.700 -0.269 0.000 2.238 173 N HA 0.010 4.683 4.740 -0.110 0.000 0.235 173 N C -0.909 174.465 175.510 -0.226 0.000 1.209 173 N CA -0.065 52.816 53.050 -0.282 0.000 0.879 173 N CB 1.340 39.530 38.487 -0.495 0.000 1.136 173 N HN 0.061 nan 8.380 nan 0.000 0.517 174 T N -2.417 112.025 114.554 -0.185 0.000 2.909 174 T HA 0.541 4.825 4.350 -0.110 0.000 0.299 174 T C -3.051 171.596 174.700 -0.088 0.000 1.073 174 T CA -2.076 59.898 62.100 -0.211 0.000 0.999 174 T CB 2.166 70.878 68.868 -0.260 0.000 1.098 174 T HN -0.291 nan 8.240 nan 0.000 0.477 175 P HA 0.354 nan 4.420 nan 0.000 0.271 175 P C -2.562 174.793 177.300 0.092 0.000 1.218 175 P CA -1.069 62.055 63.100 0.040 0.000 0.780 175 P CB -0.631 31.124 31.700 0.092 0.000 0.901 176 P HA 0.084 nan 4.420 nan 0.000 0.265 176 P C 0.962 178.319 177.300 0.095 0.000 1.193 176 P CA 1.024 64.166 63.100 0.071 0.000 0.765 176 P CB 0.134 31.861 31.700 0.044 0.000 0.823 177 G N 2.007 110.863 108.800 0.094 0.000 2.184 177 G HA2 -0.307 3.587 3.960 -0.110 0.000 0.264 177 G HA3 -0.307 3.587 3.960 -0.110 0.000 0.264 177 G C 0.137 175.095 174.900 0.098 0.000 0.975 177 G CA -0.359 44.787 45.100 0.078 0.000 0.642 177 G HN 0.565 nan 8.290 nan 0.000 0.536 178 F N 2.198 122.161 119.950 0.022 0.000 2.623 178 F HA 0.385 4.845 4.527 -0.110 0.000 0.383 178 F C 0.681 176.502 175.800 0.036 0.000 1.077 178 F CA 0.017 58.035 58.000 0.031 0.000 1.268 178 F CB 0.628 39.646 39.000 0.030 0.000 1.053 178 F HN 0.176 nan 8.300 nan 0.000 0.571 179 Q N 6.616 125.904 119.800 -0.853 0.000 2.360 179 Q HA 0.329 4.603 4.340 -0.110 0.000 0.254 179 Q C 0.976 176.467 176.000 -0.850 0.000 0.975 179 Q CA 0.252 55.688 55.803 -0.612 0.000 0.912 179 Q CB 1.323 29.848 28.738 -0.355 0.000 1.212 179 Q HN 0.916 nan 8.270 nan 0.000 0.452 180 A N 2.965 125.564 122.820 -0.368 0.000 1.917 180 A HA -0.246 4.008 4.320 -0.110 0.000 0.219 180 A C 2.092 179.658 177.584 -0.029 0.000 1.182 180 A CA 2.245 54.238 52.037 -0.075 0.000 0.633 180 A CB -0.436 18.603 19.000 0.064 0.000 0.819 180 A HN 0.758 nan 8.150 nan 0.000 0.448 181 S N 0.454 116.112 115.700 -0.070 0.000 2.440 181 S HA -0.190 4.214 4.470 -0.110 0.000 0.240 181 S C 1.909 176.485 174.600 -0.040 0.000 1.014 181 S CA 1.916 60.095 58.200 -0.035 0.000 0.980 181 S CB -0.858 62.314 63.200 -0.047 0.000 0.775 181 S HN 1.056 nan 8.310 nan 0.000 0.499 182 S N -0.035 115.605 115.700 -0.101 0.000 2.496 182 S HA 0.191 4.595 4.470 -0.110 0.000 0.224 182 S C 0.354 174.985 174.600 0.053 0.000 0.996 182 S CA -0.618 57.543 58.200 -0.065 0.000 0.927 182 S CB -0.815 62.297 63.200 -0.146 0.000 0.774 182 S HN 0.485 nan 8.310 nan 0.000 0.524 183 F N 3.794 123.744 119.950 -0.000 0.000 2.572 183 F HA 0.371 4.827 4.527 -0.117 0.000 0.370 183 F C 0.236 176.034 175.800 -0.003 0.000 1.103 183 F CA -0.248 57.811 58.000 0.099 0.000 1.286 183 F CB 0.534 39.642 39.000 0.179 0.000 1.105 183 F HN -0.077 nan 8.300 nan 0.000 0.583 184 K N 4.571 124.475 120.400 -0.826 0.000 2.244 184 K HA 0.250 4.504 4.320 -0.110 0.000 0.260 184 K C -0.250 175.855 176.600 -0.825 0.000 0.951 184 K CA -0.615 55.311 56.287 -0.603 0.000 0.826 184 K CB 1.295 33.580 32.500 -0.359 0.000 1.108 184 K HN 0.749 nan 8.250 nan 0.000 0.433 185 T N -1.498 112.791 114.554 -0.442 0.000 2.926 185 T HA 0.173 4.457 4.350 -0.110 0.000 0.307 185 T C 0.540 175.143 174.700 -0.161 0.000 1.059 185 T CA -0.702 61.256 62.100 -0.237 0.000 1.122 185 T CB 0.487 69.272 68.868 -0.139 0.000 0.972 185 T HN 0.159 nan 8.240 nan 0.000 0.545 186 V N 3.549 123.434 119.914 -0.049 0.000 2.406 186 V HA 0.250 4.304 4.120 -0.110 0.000 0.272 186 V C 0.595 176.667 176.094 -0.037 0.000 1.043 186 V CA -0.767 61.508 62.300 -0.041 0.000 0.915 186 V CB 0.797 32.627 31.823 0.011 0.000 0.988 186 V HN 0.862 nan 8.190 nan 0.000 0.466 187 E N 3.539 123.705 120.200 -0.057 0.000 2.343 187 E HA 0.495 4.779 4.350 -0.110 0.000 0.269 187 E C -0.157 176.389 176.600 -0.091 0.000 1.047 187 E CA -0.104 56.255 56.400 -0.069 0.000 0.874 187 E CB 2.071 31.739 29.700 -0.054 0.000 1.033 187 E HN 0.588 nan 8.360 nan 0.000 0.409 188 V N -1.653 118.178 119.914 -0.139 0.000 3.141 188 V HA 0.379 4.433 4.120 -0.110 0.000 0.312 188 V C -0.224 175.800 176.094 -0.116 0.000 1.157 188 V CA -1.224 60.984 62.300 -0.154 0.000 1.041 188 V CB 2.115 33.761 31.823 -0.295 0.000 1.071 188 V HN 0.429 nan 8.190 nan 0.000 0.441 189 D N 0.820 121.172 120.400 -0.080 0.000 2.359 189 D HA 0.195 4.769 4.640 -0.110 0.000 0.250 189 D C 1.098 177.370 176.300 -0.046 0.000 1.264 189 D CA 0.290 54.259 54.000 -0.051 0.000 0.911 189 D CB 0.880 41.662 40.800 -0.031 0.000 1.056 189 D HN 0.665 nan 8.370 nan 0.000 0.499 190 R N 2.929 123.405 120.500 -0.040 0.000 2.105 190 R HA -0.118 4.156 4.340 -0.110 0.000 0.239 190 R C 1.565 177.876 176.300 0.019 0.000 1.135 190 R CA 1.311 57.408 56.100 -0.006 0.000 0.967 190 R CB 0.292 30.594 30.300 0.003 0.000 0.861 190 R HN 0.334 nan 8.270 nan 0.000 0.442 191 K N -0.621 119.774 120.400 -0.007 0.000 2.366 191 K HA -0.041 4.212 4.320 -0.110 0.000 0.198 191 K C 1.306 177.900 176.600 -0.010 0.000 1.044 191 K CA 0.674 56.951 56.287 -0.017 0.000 0.973 191 K CB 0.382 32.862 32.500 -0.033 0.000 0.767 191 K HN 0.107 nan 8.250 nan 0.000 0.475 192 E N 0.143 120.343 120.200 -0.000 0.000 2.399 192 E HA -0.023 4.261 4.350 -0.110 0.000 0.205 192 E C 0.210 176.826 176.600 0.027 0.000 0.906 192 E CA 0.245 56.647 56.400 0.004 0.000 0.998 192 E CB 0.231 29.929 29.700 -0.003 0.000 1.002 192 E HN 0.038 nan 8.360 nan 0.000 0.501 193 Q N 1.843 121.669 119.800 0.043 0.000 2.281 193 Q HA 0.109 4.383 4.340 -0.110 0.000 0.267 193 Q C -0.616 175.477 176.000 0.155 0.000 1.053 193 Q CA -0.065 55.785 55.803 0.079 0.000 0.905 193 Q CB 0.613 29.369 28.738 0.030 0.000 1.195 193 Q HN -0.202 nan 8.270 nan 0.000 0.398 194 V N 4.833 124.812 119.914 0.109 0.000 2.585 194 V HA 0.196 4.249 4.120 -0.110 0.000 0.296 194 V C 0.866 177.039 176.094 0.131 0.000 1.035 194 V CA 0.957 63.314 62.300 0.095 0.000 1.084 194 V CB 0.526 32.386 31.823 0.062 0.000 0.953 194 V HN 1.009 nan 8.190 nan 0.000 0.483 195 A N 5.625 128.482 122.820 0.062 0.000 1.944 195 A HA 0.530 4.784 4.320 -0.110 0.000 0.207 195 A C 0.451 178.032 177.584 -0.004 0.000 1.265 195 A CA 0.402 52.418 52.037 -0.035 0.000 0.712 195 A CB 0.259 19.062 19.000 -0.327 0.000 0.915 195 A HN 0.595 nan 8.150 nan 0.000 0.470 196 L N 0.492 121.728 121.223 0.022 0.000 2.409 196 L HA 0.492 4.766 4.340 -0.110 0.000 0.262 196 L C -1.529 175.374 176.870 0.054 0.000 0.992 196 L CA -0.697 54.167 54.840 0.039 0.000 0.817 196 L CB 2.412 44.516 42.059 0.076 0.000 1.350 196 L HN 0.092 nan 8.230 nan 0.000 0.411 197 I N 3.308 123.910 120.570 0.053 0.000 2.390 197 I HA 0.412 4.516 4.170 -0.110 0.000 0.283 197 I C -0.349 175.822 176.117 0.090 0.000 1.016 197 I CA -0.290 61.052 61.300 0.070 0.000 1.151 197 I CB 1.499 39.537 38.000 0.063 0.000 1.293 197 I HN 0.488 nan 8.210 nan 0.000 0.458 198 M N 5.125 124.787 119.600 0.104 0.000 2.598 198 M HA 0.469 4.883 4.480 -0.110 0.000 0.317 198 M C -0.337 176.050 176.300 0.145 0.000 1.201 198 M CA -0.633 54.735 55.300 0.114 0.000 0.971 198 M CB 1.569 34.219 32.600 0.083 0.000 1.657 198 M HN 0.307 nan 8.290 nan 0.000 0.470 199 N N 0.393 119.200 118.700 0.178 0.000 2.314 199 N HA 0.378 5.052 4.740 -0.110 0.000 0.294 199 N C -0.861 174.738 175.510 0.149 0.000 1.029 199 N CA -0.278 52.893 53.050 0.201 0.000 0.845 199 N CB 1.635 40.305 38.487 0.304 0.000 1.321 199 N HN 0.476 nan 8.380 nan 0.000 0.481 200 S N 0.366 116.141 115.700 0.126 0.000 2.572 200 S HA 0.201 4.605 4.470 -0.110 0.000 0.267 200 S C 0.617 175.354 174.600 0.227 0.000 1.361 200 S CA -0.398 57.888 58.200 0.144 0.000 1.009 200 S CB 0.247 63.528 63.200 0.135 0.000 0.888 200 S HN 0.653 nan 8.310 nan 0.000 0.553 201 S N -0.161 115.726 115.700 0.311 0.000 2.621 201 S HA 0.714 5.118 4.470 -0.110 0.000 0.302 201 S C 0.788 175.455 174.600 0.112 0.000 1.093 201 S CA -0.253 58.069 58.200 0.204 0.000 1.017 201 S CB 1.222 64.527 63.200 0.175 0.000 1.077 201 S HN 1.622 nan 8.310 nan 0.000 0.517 202 G N 0.996 109.829 108.800 0.055 0.000 2.179 202 G HA2 -0.250 3.644 3.960 -0.110 0.000 0.257 202 G HA3 -0.250 3.644 3.960 -0.110 0.000 0.257 202 G C 0.109 175.029 174.900 0.032 0.000 1.010 202 G CA 0.195 45.317 45.100 0.037 0.000 0.736 202 G HN 0.985 nan 8.290 nan 0.000 0.513 203 S N -0.037 115.677 115.700 0.024 0.000 2.562 203 S HA 0.405 4.808 4.470 -0.110 0.000 0.281 203 S C 1.816 176.411 174.600 -0.008 0.000 1.333 203 S CA 0.358 58.566 58.200 0.012 0.000 1.052 203 S CB 1.323 64.525 63.200 0.003 0.000 0.884 203 S HN 0.841 nan 8.310 nan 0.000 0.506 204 T N 0.108 114.658 114.554 -0.007 0.000 3.023 204 T HA 0.184 4.467 4.350 -0.110 0.000 0.266 204 T C 0.969 175.648 174.700 -0.035 0.000 1.093 204 T CA 0.372 62.463 62.100 -0.015 0.000 1.129 204 T CB -0.149 68.716 68.868 -0.005 0.000 0.899 204 T HN 0.623 nan 8.240 nan 0.000 0.491 205 G N 0.523 109.295 108.800 -0.048 0.000 2.795 205 G HA2 0.669 4.563 3.960 -0.110 0.000 0.267 205 G HA3 0.669 4.563 3.960 -0.110 0.000 0.267 205 G C -0.621 174.216 174.900 -0.105 0.000 1.362 205 G CA -1.234 43.819 45.100 -0.078 0.000 1.048 205 G HN 0.367 nan 8.290 nan 0.000 0.547 206 L N 1.200 122.318 121.223 -0.174 0.000 2.464 206 L HA 0.244 4.518 4.340 -0.110 0.000 0.264 206 L C -1.662 175.155 176.870 -0.089 0.000 1.199 206 L CA -1.325 53.371 54.840 -0.239 0.000 0.818 206 L CB 0.657 42.302 42.059 -0.690 0.000 1.102 206 L HN 0.265 nan 8.230 nan 0.000 0.473 207 P HA 0.109 nan 4.420 nan 0.000 0.268 207 P C -1.177 176.217 177.300 0.156 0.000 1.204 207 P CA 0.002 63.160 63.100 0.096 0.000 0.768 207 P CB 0.415 32.193 31.700 0.130 0.000 0.842 208 K N 1.036 121.481 120.400 0.076 0.000 2.118 208 K HA 0.577 4.831 4.320 -0.110 0.000 0.254 208 K C 0.502 177.199 176.600 0.161 0.000 0.961 208 K CA -0.829 55.489 56.287 0.051 0.000 0.876 208 K CB 1.503 33.870 32.500 -0.221 0.000 1.077 208 K HN 0.514 nan 8.250 nan 0.000 0.440 209 G N 0.933 109.842 108.800 0.182 0.000 2.327 209 G HA2 0.348 4.241 3.960 -0.110 0.000 0.302 209 G HA3 0.348 4.241 3.960 -0.110 0.000 0.302 209 G C -0.581 174.469 174.900 0.250 0.000 1.113 209 G CA -0.430 44.781 45.100 0.185 0.000 0.921 209 G HN 0.273 nan 8.290 nan 0.000 0.425 210 V N 3.745 123.780 119.914 0.202 0.000 2.364 210 V HA 0.193 4.247 4.120 -0.110 0.000 0.272 210 V C 0.226 176.354 176.094 0.056 0.000 1.036 210 V CA -0.465 61.908 62.300 0.122 0.000 0.880 210 V CB 1.069 32.948 31.823 0.094 0.000 0.991 210 V HN 0.754 nan 8.190 nan 0.000 0.460 211 Q N 5.401 125.208 119.800 0.012 0.000 2.314 211 Q HA 0.538 4.811 4.340 -0.110 0.000 0.257 211 Q C -0.945 175.048 176.000 -0.011 0.000 0.975 211 Q CA -0.092 55.719 55.803 0.014 0.000 0.933 211 Q CB 1.332 30.076 28.738 0.010 0.000 1.195 211 Q HN 0.614 nan 8.270 nan 0.000 0.426 212 L N 2.191 123.420 121.223 0.010 0.000 2.334 212 L HA 0.543 4.817 4.340 -0.110 0.000 0.276 212 L C 0.521 177.382 176.870 -0.015 0.000 1.014 212 L CA -0.753 54.078 54.840 -0.015 0.000 0.815 212 L CB 1.754 43.826 42.059 0.021 0.000 1.268 212 L HN 0.646 nan 8.230 nan 0.000 0.428 213 T N -3.905 110.626 114.554 -0.039 0.000 2.937 213 T HA 0.286 4.570 4.350 -0.110 0.000 0.283 213 T C 1.089 175.764 174.700 -0.041 0.000 1.012 213 T CA -0.628 61.474 62.100 0.003 0.000 0.997 213 T CB 1.112 69.987 68.868 0.012 0.000 1.136 213 T HN 0.489 nan 8.240 nan 0.000 0.551 214 H N -0.337 118.711 119.070 -0.036 0.000 2.387 214 H HA -0.084 4.403 4.556 -0.114 0.000 0.299 214 H C 2.081 177.350 175.328 -0.099 0.000 1.090 214 H CA 2.116 58.134 56.048 -0.049 0.000 1.332 214 H CB 0.139 29.896 29.762 -0.008 0.000 1.386 214 H HN 0.766 nan 8.280 nan 0.000 0.516 215 E N 1.017 121.233 120.200 0.026 0.000 2.077 215 E HA -0.141 4.143 4.350 -0.110 0.000 0.193 215 E C 1.966 178.491 176.600 -0.125 0.000 0.989 215 E CA 1.000 57.371 56.400 -0.048 0.000 0.800 215 E CB 0.011 29.683 29.700 -0.046 0.000 0.746 215 E HN 0.330 nan 8.360 nan 0.000 0.452 216 N N 0.186 118.800 118.700 -0.142 0.000 2.104 216 N HA -0.172 4.502 4.740 -0.110 0.000 0.190 216 N C 1.921 177.228 175.510 -0.338 0.000 1.024 216 N CA 1.547 54.470 53.050 -0.211 0.000 0.853 216 N CB -0.282 38.075 38.487 -0.217 0.000 1.008 216 N HN 0.320 nan 8.380 nan 0.000 0.424 217 I N 0.753 121.100 120.570 -0.371 0.000 2.286 217 I HA -0.163 3.941 4.170 -0.110 0.000 0.245 217 I C 2.213 177.854 176.117 -0.795 0.000 1.104 217 I CA 0.704 61.661 61.300 -0.572 0.000 1.397 217 I CB -0.375 37.342 38.000 -0.473 0.000 1.072 217 I HN -0.015 nan 8.210 nan 0.000 0.417 218 V N -2.119 117.490 119.914 -0.509 0.000 2.759 218 V HA -0.182 3.872 4.120 -0.110 0.000 0.256 218 V C 2.221 178.181 176.094 -0.224 0.000 1.080 218 V CA 2.051 64.153 62.300 -0.329 0.000 1.101 218 V CB -1.439 30.345 31.823 -0.066 0.000 0.698 218 V HN 0.342 nan 8.190 nan 0.000 0.477 219 T N 0.924 115.317 114.554 -0.267 0.000 2.737 219 T HA -0.151 4.133 4.350 -0.110 0.000 0.265 219 T C 1.985 176.404 174.700 -0.468 0.000 1.038 219 T CA 2.065 63.980 62.100 -0.308 0.000 1.144 219 T CB -0.365 68.358 68.868 -0.241 0.000 0.866 219 T HN 0.538 nan 8.240 nan 0.000 0.434 220 R N 0.981 121.246 120.500 -0.392 0.000 2.117 220 R HA -0.070 4.204 4.340 -0.110 0.000 0.243 220 R C 1.845 178.149 176.300 0.006 0.000 1.143 220 R CA 1.543 57.503 56.100 -0.234 0.000 0.968 220 R CB -1.081 29.063 30.300 -0.260 0.000 0.863 220 R HN 0.302 nan 8.270 nan 0.000 0.444 221 F N 0.158 120.032 119.950 -0.126 0.000 2.216 221 F HA -0.058 4.402 4.527 -0.111 0.000 0.300 221 F C 2.654 178.394 175.800 -0.100 0.000 1.085 221 F CA 1.286 59.221 58.000 -0.108 0.000 1.326 221 F CB -1.375 37.565 39.000 -0.101 0.000 1.027 221 F HN 0.183 nan 8.300 nan 0.000 0.497 222 S N -0.766 114.979 115.700 0.075 0.000 2.368 222 S HA -0.198 4.206 4.470 -0.110 0.000 0.225 222 S C 1.931 176.636 174.600 0.175 0.000 1.030 222 S CA 1.467 59.721 58.200 0.090 0.000 0.999 222 S CB -0.552 62.664 63.200 0.027 0.000 0.844 222 S HN 0.551 nan 8.310 nan 0.000 0.459 223 H N 0.445 119.589 119.070 0.123 0.000 2.353 223 H HA 0.030 4.521 4.556 -0.108 0.000 0.300 223 H C 2.504 177.918 175.328 0.144 0.000 1.090 223 H CA 0.977 57.099 56.048 0.124 0.000 1.327 223 H CB -0.208 29.590 29.762 0.059 0.000 1.383 223 H HN 0.555 nan 8.280 nan 0.000 0.508 224 A N 1.088 124.047 122.820 0.231 0.000 1.972 224 A HA -0.124 4.129 4.320 -0.110 0.000 0.219 224 A C 2.156 179.802 177.584 0.104 0.000 1.169 224 A CA 1.171 53.297 52.037 0.148 0.000 0.635 224 A CB -0.154 18.892 19.000 0.076 0.000 0.810 224 A HN 0.301 nan 8.150 nan 0.000 0.446 225 R N -0.240 120.306 120.500 0.076 0.000 2.317 225 R HA 0.040 4.314 4.340 -0.110 0.000 0.208 225 R C -0.213 176.231 176.300 0.240 0.000 0.914 225 R CA -0.076 56.050 56.100 0.042 0.000 1.060 225 R CB 0.049 30.257 30.300 -0.154 0.000 1.015 225 R HN 0.513 nan 8.270 nan 0.000 0.498 226 D N 1.612 122.193 120.400 0.300 0.000 2.425 226 D HA -0.001 4.572 4.640 -0.110 0.000 0.247 226 D C -1.526 174.904 176.300 0.217 0.000 1.147 226 D CA -1.539 52.671 54.000 0.351 0.000 0.879 226 D CB 1.628 42.660 40.800 0.386 0.000 1.179 226 D HN -0.011 nan 8.370 nan 0.000 0.456 227 P HA -0.085 nan 4.420 nan 0.000 0.223 227 P C 1.303 178.596 177.300 -0.011 0.000 1.151 227 P CA 0.516 63.612 63.100 -0.008 0.000 0.787 227 P CB 0.609 32.183 31.700 -0.210 0.000 0.788 228 I N -2.487 118.093 120.570 0.018 0.000 3.039 228 I HA 0.011 4.115 4.170 -0.110 0.000 0.270 228 I C 1.842 177.785 176.117 -0.290 0.000 1.150 228 I CA 0.751 61.965 61.300 -0.143 0.000 1.448 228 I CB -1.281 36.625 38.000 -0.156 0.000 1.197 228 I HN -0.127 nan 8.210 nan 0.000 0.450 229 Y N 0.703 121.038 120.300 0.059 0.000 2.458 229 Y HA 0.436 4.920 4.550 -0.111 0.000 0.256 229 Y C 1.496 177.438 175.900 0.069 0.000 1.159 229 Y CA 0.128 58.249 58.100 0.035 0.000 1.261 229 Y CB 0.447 38.898 38.460 -0.015 0.000 1.119 229 Y HN 0.068 nan 8.280 nan 0.000 0.524 230 G N -0.811 108.108 108.800 0.198 0.000 3.265 230 G HA2 0.291 4.184 3.960 -0.110 0.000 0.171 230 G HA3 0.291 4.184 3.960 -0.110 0.000 0.171 230 G C -1.121 173.886 174.900 0.179 0.000 1.110 230 G CA -0.737 44.482 45.100 0.198 0.000 0.855 230 G HN -0.051 nan 8.290 nan 0.000 0.658 231 N N 0.662 119.493 118.700 0.218 0.000 2.249 231 N HA 0.303 4.977 4.740 -0.110 0.000 0.296 231 N C -1.075 174.581 175.510 0.244 0.000 1.051 231 N CA -0.376 52.831 53.050 0.262 0.000 0.815 231 N CB 2.622 41.387 38.487 0.463 0.000 1.487 231 N HN 0.440 nan 8.380 nan 0.000 0.475 232 Q N 0.572 120.494 119.800 0.204 0.000 2.327 232 Q HA 0.260 4.534 4.340 -0.110 0.000 0.254 232 Q C 0.057 176.182 176.000 0.207 0.000 0.952 232 Q CA -0.449 55.449 55.803 0.159 0.000 0.884 232 Q CB 1.405 30.201 28.738 0.098 0.000 1.224 232 Q HN 0.302 nan 8.270 nan 0.000 0.422 233 V N 2.566 122.536 119.914 0.093 0.000 2.584 233 V HA 0.006 4.060 4.120 -0.110 0.000 0.303 233 V C 0.289 176.469 176.094 0.143 0.000 1.035 233 V CA 0.782 63.123 62.300 0.069 0.000 1.172 233 V CB 0.519 32.366 31.823 0.041 0.000 0.896 233 V HN 0.810 nan 8.190 nan 0.000 0.486 234 S N 6.784 122.603 115.700 0.199 0.000 2.626 234 S HA 0.514 4.918 4.470 -0.110 0.000 0.275 234 S C -3.003 171.649 174.600 0.088 0.000 1.175 234 S CA -1.295 56.978 58.200 0.122 0.000 0.982 234 S CB 2.241 65.494 63.200 0.088 0.000 1.093 234 S HN 0.472 nan 8.310 nan 0.000 0.472 235 P HA 0.210 nan 4.420 nan 0.000 0.260 235 P C 1.151 178.455 177.300 0.006 0.000 1.172 235 P CA 1.475 64.582 63.100 0.013 0.000 0.760 235 P CB 0.081 31.797 31.700 0.028 0.000 0.773 236 G N 2.465 111.259 108.800 -0.010 0.000 2.256 236 G HA2 -0.305 3.588 3.960 -0.110 0.000 0.279 236 G HA3 -0.305 3.588 3.960 -0.110 0.000 0.279 236 G C 0.444 175.339 174.900 -0.009 0.000 0.998 236 G CA 0.592 45.700 45.100 0.012 0.000 0.720 236 G HN 0.580 nan 8.290 nan 0.000 0.521 237 T N 0.904 115.437 114.554 -0.034 0.000 2.934 237 T HA 0.448 4.731 4.350 -0.110 0.000 0.306 237 T C 0.747 175.308 174.700 -0.231 0.000 1.042 237 T CA 0.655 62.658 62.100 -0.161 0.000 1.145 237 T CB 1.213 69.904 68.868 -0.295 0.000 0.982 237 T HN 1.237 nan 8.240 nan 0.000 0.544 238 A N 2.932 125.617 122.820 -0.225 0.000 2.305 238 A HA 0.675 4.929 4.320 -0.110 0.000 0.322 238 A C -0.008 177.385 177.584 -0.318 0.000 1.187 238 A CA -0.782 51.129 52.037 -0.211 0.000 0.825 238 A CB 0.618 19.565 19.000 -0.087 0.000 1.164 238 A HN 0.873 nan 8.150 nan 0.000 0.498 239 V N 1.095 120.797 119.914 -0.354 0.000 2.487 239 V HA 0.699 4.753 4.120 -0.110 0.000 0.298 239 V C -0.624 175.325 176.094 -0.243 0.000 1.028 239 V CA -0.933 61.124 62.300 -0.404 0.000 0.860 239 V CB 1.146 32.522 31.823 -0.746 0.000 0.991 239 V HN 0.825 nan 8.190 nan 0.000 0.427 240 L N 4.263 125.395 121.223 -0.152 0.000 2.265 240 L HA 0.743 5.017 4.340 -0.110 0.000 0.288 240 L C 0.268 177.122 176.870 -0.028 0.000 1.058 240 L CA 0.758 55.564 54.840 -0.056 0.000 0.809 240 L CB 1.214 43.286 42.059 0.022 0.000 1.179 240 L HN 1.063 nan 8.230 nan 0.000 0.429 241 T N 4.056 118.616 114.554 0.009 0.000 2.829 241 T HA 0.515 4.799 4.350 -0.110 0.000 0.280 241 T C 0.468 175.151 174.700 -0.028 0.000 0.999 241 T CA -0.105 62.014 62.100 0.031 0.000 0.983 241 T CB 1.102 70.073 68.868 0.173 0.000 0.968 241 T HN 0.572 nan 8.240 nan 0.000 0.446 242 V N 3.038 122.879 119.914 -0.121 0.000 3.477 242 V HA 0.442 4.495 4.120 -0.110 0.000 0.297 242 V C 0.474 176.431 176.094 -0.229 0.000 1.433 242 V CA 0.128 62.338 62.300 -0.150 0.000 1.052 242 V CB -0.321 31.296 31.823 -0.343 0.000 0.895 242 V HN 0.718 nan 8.190 nan 0.000 0.438 243 V N -0.899 118.841 119.914 -0.289 0.000 2.607 243 V HA 0.623 4.677 4.120 -0.110 0.000 0.289 243 V C -2.189 173.728 176.094 -0.294 0.000 1.053 243 V CA -2.313 59.765 62.300 -0.369 0.000 0.996 243 V CB 0.627 32.008 31.823 -0.736 0.000 0.995 243 V HN 0.260 nan 8.190 nan 0.000 0.476 244 P HA 0.100 nan 4.420 nan 0.000 0.263 244 P C 0.144 177.381 177.300 -0.105 0.000 1.195 244 P CA 0.165 63.170 63.100 -0.159 0.000 0.762 244 P CB 0.397 32.120 31.700 0.039 0.000 0.799 245 F N 2.051 121.812 119.950 -0.315 0.000 2.293 245 F HA -0.137 4.326 4.527 -0.106 0.000 0.300 245 F C 2.600 178.120 175.800 -0.466 0.000 1.086 245 F CA 1.191 58.893 58.000 -0.498 0.000 1.375 245 F CB -1.423 36.832 39.000 -1.241 0.000 1.045 245 F HN 0.536 nan 8.300 nan 0.000 0.516 246 H N -1.378 117.592 119.070 -0.167 0.000 2.495 246 H HA -0.075 4.415 4.556 -0.110 0.000 0.287 246 H C 0.670 176.107 175.328 0.182 0.000 1.033 246 H CA 0.927 57.063 56.048 0.145 0.000 1.307 246 H CB -0.966 28.917 29.762 0.203 0.000 1.401 246 H HN 0.224 nan 8.280 nan 0.000 0.555 247 H N 0.556 119.173 119.070 -0.754 0.000 2.482 247 H HA 0.188 4.678 4.556 -0.110 0.000 0.344 247 H C 1.150 176.426 175.328 -0.086 0.000 1.151 247 H CA 0.453 56.236 56.048 -0.443 0.000 1.300 247 H CB 1.650 31.156 29.762 -0.426 0.000 1.494 247 H HN 0.320 nan 8.280 nan 0.000 0.542 248 G N 3.783 112.401 108.800 -0.303 0.000 2.503 248 G HA2 -0.337 3.556 3.960 -0.110 0.000 0.221 248 G HA3 -0.337 3.556 3.960 -0.110 0.000 0.221 248 G C 1.270 176.395 174.900 0.376 0.000 1.131 248 G CA 0.545 45.700 45.100 0.091 0.000 0.756 248 G HN 0.617 nan 8.290 nan 0.000 0.572 249 F N 2.528 122.693 119.950 0.358 0.000 2.075 249 F HA 0.003 4.463 4.527 -0.111 0.000 0.297 249 F C 2.536 178.438 175.800 0.171 0.000 1.113 249 F CA 1.430 59.585 58.000 0.259 0.000 1.218 249 F CB -0.911 38.228 39.000 0.232 0.000 0.984 249 F HN 0.130 nan 8.300 nan 0.000 0.472 250 G N -0.264 108.640 108.800 0.174 0.000 2.421 250 G HA2 -0.237 3.657 3.960 -0.110 0.000 0.217 250 G HA3 -0.237 3.657 3.960 -0.110 0.000 0.217 250 G C 1.569 176.576 174.900 0.179 0.000 1.143 250 G CA 0.810 45.980 45.100 0.116 0.000 0.784 250 G HN 0.385 nan 8.290 nan 0.000 0.541 251 M N 0.241 119.882 119.600 0.069 0.000 2.067 251 M HA 0.147 4.561 4.480 -0.110 0.000 0.260 251 M C 1.828 177.950 176.300 -0.298 0.000 1.069 251 M CA 1.468 56.688 55.300 -0.133 0.000 1.117 251 M CB -0.509 31.748 32.600 -0.571 0.000 1.334 251 M HN 0.127 nan 8.290 nan 0.000 0.407 252 F N -0.457 119.553 119.950 0.100 0.000 2.569 252 F HA 0.097 4.556 4.527 -0.114 0.000 0.295 252 F C 2.417 178.178 175.800 -0.066 0.000 1.115 252 F CA 1.261 59.282 58.000 0.035 0.000 1.450 252 F CB -1.499 37.520 39.000 0.032 0.000 1.107 252 F HN 0.334 nan 8.300 nan 0.000 0.563 253 T N -3.326 111.237 114.554 0.014 0.000 2.737 253 T HA -0.152 4.132 4.350 -0.110 0.000 0.265 253 T C 1.992 176.215 174.700 -0.796 0.000 1.038 253 T CA 1.905 63.778 62.100 -0.377 0.000 1.144 253 T CB -1.014 67.715 68.868 -0.232 0.000 0.866 253 T HN 0.142 nan 8.240 nan 0.000 0.434 254 T N 2.541 116.836 114.554 -0.432 0.000 2.708 254 T HA 0.120 4.403 4.350 -0.110 0.000 0.266 254 T C 1.965 176.366 174.700 -0.498 0.000 1.037 254 T CA 1.221 63.042 62.100 -0.466 0.000 1.146 254 T CB -0.559 67.935 68.868 -0.623 0.000 0.865 254 T HN 0.264 nan 8.240 nan 0.000 0.435 255 L N 0.720 121.728 121.223 -0.357 0.000 2.083 255 L HA -0.013 4.261 4.340 -0.110 0.000 0.209 255 L C 3.013 179.790 176.870 -0.154 0.000 1.083 255 L CA 1.277 56.018 54.840 -0.165 0.000 0.752 255 L CB -0.990 41.179 42.059 0.184 0.000 0.899 255 L HN 0.364 nan 8.230 nan 0.000 0.433 256 G N -0.892 107.839 108.800 -0.116 0.000 2.422 256 G HA2 -0.281 3.613 3.960 -0.110 0.000 0.218 256 G HA3 -0.281 3.613 3.960 -0.110 0.000 0.218 256 G C 1.285 176.036 174.900 -0.248 0.000 1.146 256 G CA 0.489 45.492 45.100 -0.162 0.000 0.769 256 G HN 0.239 nan 8.290 nan 0.000 0.547 257 Y N 0.621 120.794 120.300 -0.212 0.000 2.293 257 Y HA 0.091 4.573 4.550 -0.113 0.000 0.291 257 Y C 2.737 178.383 175.900 -0.422 0.000 1.137 257 Y CA 0.012 57.937 58.100 -0.292 0.000 1.202 257 Y CB -0.666 37.743 38.460 -0.085 0.000 0.990 257 Y HN 0.103 nan 8.280 nan 0.000 0.537 258 L N -1.035 120.066 121.223 -0.204 0.000 2.056 258 L HA -0.195 4.079 4.340 -0.110 0.000 0.207 258 L C 2.172 178.989 176.870 -0.089 0.000 1.078 258 L CA 0.660 55.437 54.840 -0.105 0.000 0.749 258 L CB -0.519 41.459 42.059 -0.135 0.000 0.901 258 L HN 0.149 nan 8.230 nan 0.000 0.433 259 I N -0.217 120.154 120.570 -0.333 0.000 2.264 259 I HA -0.310 3.794 4.170 -0.110 0.000 0.248 259 I C 2.356 178.239 176.117 -0.390 0.000 1.111 259 I CA 1.394 62.393 61.300 -0.500 0.000 1.382 259 I CB -1.130 36.331 38.000 -0.898 0.000 1.060 259 I HN 0.409 nan 8.210 nan 0.000 0.418 260 C N 0.492 119.458 119.300 -0.557 0.000 2.562 260 C HA 0.283 4.677 4.460 -0.110 0.000 0.266 260 C C 1.886 176.290 174.990 -0.977 0.000 1.382 260 C CA 0.560 59.089 59.018 -0.815 0.000 1.742 260 C CB -1.044 25.793 27.740 -1.505 0.000 1.812 260 C HN 0.776 nan 8.230 nan 0.000 0.559 261 G N 0.239 108.407 108.800 -1.053 0.000 2.143 261 G HA2 -0.233 3.661 3.960 -0.110 0.000 0.248 261 G HA3 -0.233 3.661 3.960 -0.110 0.000 0.248 261 G C -0.065 174.520 174.900 -0.526 0.000 0.991 261 G CA -0.290 43.817 45.100 -1.655 0.000 0.689 261 G HN 0.338 nan 8.290 nan 0.000 0.522 262 F N 0.203 119.982 119.950 -0.285 0.000 2.406 262 F HA 0.510 4.976 4.527 -0.103 0.000 0.327 262 F C 1.274 176.972 175.800 -0.170 0.000 1.153 262 F CA -1.504 56.364 58.000 -0.220 0.000 1.218 262 F CB 0.553 39.390 39.000 -0.271 0.000 1.215 262 F HN 0.114 nan 8.300 nan 0.000 0.570 263 R N 1.428 121.939 120.500 0.018 0.000 2.210 263 R HA 0.445 4.719 4.340 -0.110 0.000 0.338 263 R C -1.578 174.597 176.300 -0.207 0.000 1.062 263 R CA -0.297 55.739 56.100 -0.106 0.000 0.902 263 R CB 0.416 30.680 30.300 -0.060 0.000 1.050 263 R HN 0.459 nan 8.270 nan 0.000 0.461 264 V N 6.374 126.078 119.914 -0.351 0.000 2.372 264 V HA 0.107 4.161 4.120 -0.110 0.000 0.261 264 V C 0.035 176.029 176.094 -0.168 0.000 1.055 264 V CA -0.457 61.656 62.300 -0.313 0.000 0.930 264 V CB 1.273 32.750 31.823 -0.576 0.000 1.031 264 V HN 0.495 nan 8.190 nan 0.000 0.479 265 V N 7.115 126.941 119.914 -0.148 0.000 2.353 265 V HA 0.289 4.343 4.120 -0.110 0.000 0.264 265 V C 0.267 176.333 176.094 -0.047 0.000 1.049 265 V CA -0.124 62.068 62.300 -0.180 0.000 0.896 265 V CB 1.094 32.748 31.823 -0.283 0.000 1.025 265 V HN 0.884 nan 8.190 nan 0.000 0.475 266 M N 6.743 126.367 119.600 0.039 0.000 2.084 266 M HA 0.517 4.931 4.480 -0.110 0.000 0.351 266 M C -1.394 174.915 176.300 0.014 0.000 1.240 266 M CA -0.618 54.749 55.300 0.112 0.000 1.083 266 M CB 1.096 33.870 32.600 0.290 0.000 1.593 266 M HN 0.570 nan 8.290 nan 0.000 0.463 267 L N 6.181 127.405 121.223 0.002 0.000 2.325 267 L HA 0.498 4.772 4.340 -0.110 0.000 0.281 267 L C 0.565 177.422 176.870 -0.022 0.000 1.004 267 L CA 0.231 55.072 54.840 0.003 0.000 0.823 267 L CB 1.793 43.888 42.059 0.061 0.000 1.236 267 L HN 0.853 nan 8.230 nan 0.000 0.415 268 T N -0.066 114.384 114.554 -0.173 0.000 3.044 268 T HA 0.340 4.624 4.350 -0.110 0.000 0.260 268 T C 0.539 174.726 174.700 -0.856 0.000 1.019 268 T CA -0.068 61.805 62.100 -0.378 0.000 0.921 268 T CB -0.081 68.634 68.868 -0.255 0.000 1.053 268 T HN 0.467 nan 8.240 nan 0.000 0.533 269 K N 0.705 120.693 120.400 -0.687 0.000 2.292 269 K HA 0.548 4.801 4.320 -0.110 0.000 0.257 269 K C -1.029 175.255 176.600 -0.526 0.000 0.940 269 K CA -0.738 55.155 56.287 -0.657 0.000 0.811 269 K CB 1.560 33.902 32.500 -0.263 0.000 1.120 269 K HN 0.204 nan 8.250 nan 0.000 0.428 270 F N 0.978 120.878 119.950 -0.083 0.000 2.683 270 F HA 0.036 4.496 4.527 -0.111 0.000 0.306 270 F C 0.706 176.493 175.800 -0.022 0.000 1.102 270 F CA -1.015 56.909 58.000 -0.127 0.000 1.244 270 F CB 0.453 39.353 39.000 -0.166 0.000 1.029 270 F HN 0.497 nan 8.300 nan 0.000 0.545 271 D N 1.654 122.119 120.400 0.109 0.000 2.423 271 D HA -0.117 4.457 4.640 -0.110 0.000 0.238 271 D C 1.102 177.507 176.300 0.176 0.000 1.142 271 D CA 0.160 54.230 54.000 0.117 0.000 0.884 271 D CB 1.187 42.024 40.800 0.061 0.000 1.199 271 D HN 0.577 nan 8.370 nan 0.000 0.438 272 E N 1.592 121.897 120.200 0.175 0.000 2.110 272 E HA -0.269 4.014 4.350 -0.110 0.000 0.193 272 E C 1.233 177.903 176.600 0.117 0.000 0.988 272 E CA 1.098 57.615 56.400 0.196 0.000 0.804 272 E CB -0.069 29.724 29.700 0.155 0.000 0.745 272 E HN 0.616 nan 8.360 nan 0.000 0.458 273 E N 0.121 120.384 120.200 0.105 0.000 2.072 273 E HA -0.121 4.163 4.350 -0.110 0.000 0.191 273 E C 2.166 178.804 176.600 0.063 0.000 0.985 273 E CA 1.700 58.159 56.400 0.098 0.000 0.801 273 E CB -0.051 29.735 29.700 0.143 0.000 0.750 273 E HN 0.335 nan 8.360 nan 0.000 0.452 274 T N 1.286 115.899 114.554 0.099 0.000 2.746 274 T HA -0.144 4.139 4.350 -0.110 0.000 0.267 274 T C 1.448 176.244 174.700 0.159 0.000 1.039 274 T CA 0.801 62.966 62.100 0.107 0.000 1.142 274 T CB -0.300 68.618 68.868 0.084 0.000 0.866 274 T HN 0.122 nan 8.240 nan 0.000 0.444 275 F N 2.070 122.009 119.950 -0.018 0.000 2.075 275 F HA 0.007 4.468 4.527 -0.111 0.000 0.297 275 F C 1.890 177.619 175.800 -0.119 0.000 1.113 275 F CA 0.934 58.919 58.000 -0.025 0.000 1.218 275 F CB -0.939 38.063 39.000 0.003 0.000 0.984 275 F HN 0.092 nan 8.300 nan 0.000 0.472 276 L N 0.012 121.055 121.223 -0.301 0.000 2.109 276 L HA -0.174 4.100 4.340 -0.110 0.000 0.207 276 L C 2.540 179.042 176.870 -0.613 0.000 1.086 276 L CA 1.523 55.943 54.840 -0.700 0.000 0.760 276 L CB -0.783 40.557 42.059 -1.198 0.000 0.910 276 L HN 0.086 nan 8.230 nan 0.000 0.437 277 K N 0.004 120.183 120.400 -0.369 0.000 2.097 277 K HA -0.161 4.093 4.320 -0.110 0.000 0.206 277 K C 1.970 178.589 176.600 0.032 0.000 1.049 277 K CA 1.783 58.072 56.287 0.003 0.000 0.933 277 K CB -0.026 32.557 32.500 0.140 0.000 0.717 277 K HN 0.176 nan 8.250 nan 0.000 0.442 278 T N 1.853 116.456 114.554 0.082 0.000 2.737 278 T HA -0.093 4.191 4.350 -0.110 0.000 0.265 278 T C 1.802 176.617 174.700 0.192 0.000 1.038 278 T CA 1.337 63.576 62.100 0.231 0.000 1.144 278 T CB -0.166 68.865 68.868 0.272 0.000 0.866 278 T HN 0.151 nan 8.240 nan 0.000 0.434 279 L N 0.876 122.130 121.223 0.051 0.000 2.013 279 L HA -0.224 4.050 4.340 -0.110 0.000 0.212 279 L C 2.932 179.812 176.870 0.017 0.000 1.073 279 L CA 1.672 56.509 54.840 -0.004 0.000 0.753 279 L CB -0.561 41.416 42.059 -0.138 0.000 0.890 279 L HN 0.350 nan 8.230 nan 0.000 0.432 280 Q N -0.082 119.724 119.800 0.011 0.000 2.016 280 Q HA -0.225 4.049 4.340 -0.110 0.000 0.200 280 Q C 1.736 177.732 176.000 -0.006 0.000 0.978 280 Q CA 1.937 57.764 55.803 0.040 0.000 0.833 280 Q CB 0.063 28.881 28.738 0.133 0.000 0.895 280 Q HN 0.419 nan 8.270 nan 0.000 0.427 281 D N -0.603 119.755 120.400 -0.070 0.000 2.178 281 D HA -0.122 4.452 4.640 -0.110 0.000 0.202 281 D C 0.895 176.983 176.300 -0.353 0.000 0.974 281 D CA 1.064 54.913 54.000 -0.253 0.000 0.841 281 D CB -0.020 40.524 40.800 -0.427 0.000 0.953 281 D HN 0.408 nan 8.370 nan 0.000 0.478 282 Y N 0.209 120.512 120.300 0.005 0.000 2.468 282 Y HA 0.231 4.715 4.550 -0.110 0.000 0.268 282 Y C 0.300 176.182 175.900 -0.030 0.000 1.177 282 Y CA -0.321 57.773 58.100 -0.009 0.000 1.265 282 Y CB -0.006 38.448 38.460 -0.009 0.000 1.103 282 Y HN -0.267 nan 8.280 nan 0.000 0.522 283 K N -0.404 120.034 120.400 0.064 0.000 3.257 283 K HA -0.212 4.042 4.320 -0.110 0.000 0.270 283 K C -0.615 175.982 176.600 -0.005 0.000 0.984 283 K CA 0.249 56.547 56.287 0.018 0.000 0.739 283 K CB -2.166 30.337 32.500 0.004 0.000 1.351 283 K HN 0.297 nan 8.250 nan 0.000 0.463 284 C N 0.832 120.131 119.300 -0.001 0.000 2.648 284 C HA 0.059 4.453 4.460 -0.110 0.000 0.419 284 C C 2.316 177.241 174.990 -0.108 0.000 1.352 284 C CA 0.223 59.204 59.018 -0.062 0.000 1.816 284 C CB 0.353 28.065 27.740 -0.047 0.000 2.598 284 C HN 0.690 nan 8.230 nan 0.000 0.598 285 T N -0.943 113.508 114.554 -0.172 0.000 3.037 285 T HA 0.106 4.389 4.350 -0.110 0.000 0.252 285 T C 0.568 175.153 174.700 -0.190 0.000 1.073 285 T CA 0.278 62.272 62.100 -0.177 0.000 1.091 285 T CB 0.165 68.901 68.868 -0.221 0.000 0.935 285 T HN 0.586 nan 8.240 nan 0.000 0.488 286 S N -0.371 115.194 115.700 -0.226 0.000 2.564 286 S HA 0.699 5.103 4.470 -0.110 0.000 0.274 286 S C -1.754 172.744 174.600 -0.170 0.000 1.124 286 S CA -0.609 57.472 58.200 -0.199 0.000 0.869 286 S CB 2.119 65.172 63.200 -0.244 0.000 1.105 286 S HN 0.358 nan 8.310 nan 0.000 0.472 287 V N 4.408 124.249 119.914 -0.122 0.000 2.760 287 V HA 0.776 4.830 4.120 -0.110 0.000 0.309 287 V C -1.479 174.601 176.094 -0.022 0.000 1.077 287 V CA -0.741 61.513 62.300 -0.077 0.000 0.910 287 V CB 1.763 33.543 31.823 -0.070 0.000 1.008 287 V HN 0.860 nan 8.190 nan 0.000 0.424 288 I N 7.187 127.763 120.570 0.010 0.000 2.389 288 I HA 0.655 4.759 4.170 -0.110 0.000 0.288 288 I C -1.006 175.096 176.117 -0.025 0.000 0.999 288 I CA -0.172 61.167 61.300 0.064 0.000 1.129 288 I CB 1.141 39.236 38.000 0.158 0.000 1.288 288 I HN 0.628 nan 8.210 nan 0.000 0.444 289 L N 7.174 128.421 121.223 0.040 0.000 2.333 289 L HA 0.715 4.989 4.340 -0.110 0.000 0.263 289 L C -0.505 176.458 176.870 0.155 0.000 1.014 289 L CA -1.353 53.472 54.840 -0.025 0.000 0.820 289 L CB 1.962 43.943 42.059 -0.129 0.000 1.352 289 L HN 0.428 nan 8.230 nan 0.000 0.421 290 V N -1.616 118.329 119.914 0.052 0.000 2.743 290 V HA 0.361 4.415 4.120 -0.110 0.000 0.301 290 V C -2.053 174.163 176.094 0.202 0.000 1.057 290 V CA -1.451 60.943 62.300 0.157 0.000 1.006 290 V CB 0.905 32.747 31.823 0.032 0.000 1.024 290 V HN 0.581 nan 8.190 nan 0.000 0.473 291 P HA -0.128 nan 4.420 nan 0.000 0.217 291 P C 1.628 179.038 177.300 0.183 0.000 1.148 291 P CA 1.982 65.203 63.100 0.203 0.000 0.834 291 P CB -0.108 31.610 31.700 0.031 0.000 0.783 292 T N -1.284 113.299 114.554 0.049 0.000 2.803 292 T HA -0.112 4.172 4.350 -0.110 0.000 0.269 292 T C 1.678 176.360 174.700 -0.030 0.000 1.052 292 T CA 1.073 63.151 62.100 -0.037 0.000 1.136 292 T CB -0.952 67.871 68.868 -0.075 0.000 0.864 292 T HN 0.005 nan 8.240 nan 0.000 0.467 293 L N -0.014 121.187 121.223 -0.037 0.000 2.478 293 L HA 0.255 4.529 4.340 -0.110 0.000 0.223 293 L C 2.027 178.897 176.870 0.001 0.000 1.140 293 L CA 0.499 55.284 54.840 -0.091 0.000 0.842 293 L CB -1.703 40.157 42.059 -0.331 0.000 0.953 293 L HN 0.430 nan 8.230 nan 0.000 0.452 294 F N 0.352 120.311 119.950 0.016 0.000 2.234 294 F HA -0.118 4.342 4.527 -0.111 0.000 0.299 294 F C 2.461 178.299 175.800 0.063 0.000 1.087 294 F CA 1.217 59.250 58.000 0.055 0.000 1.340 294 F CB -0.615 38.401 39.000 0.026 0.000 1.031 294 F HN 0.175 nan 8.300 nan 0.000 0.500 295 A N 0.375 123.297 122.820 0.170 0.000 1.908 295 A HA -0.174 4.080 4.320 -0.110 0.000 0.218 295 A C 2.207 179.887 177.584 0.160 0.000 1.181 295 A CA 1.532 53.623 52.037 0.089 0.000 0.627 295 A CB -0.786 18.138 19.000 -0.126 0.000 0.818 295 A HN 0.228 nan 8.150 nan 0.000 0.445 296 I N -0.029 120.658 120.570 0.195 0.000 2.163 296 I HA -0.234 3.870 4.170 -0.110 0.000 0.243 296 I C 2.475 178.711 176.117 0.199 0.000 1.085 296 I CA 1.318 62.764 61.300 0.244 0.000 1.347 296 I CB -1.466 36.715 38.000 0.300 0.000 1.044 296 I HN 0.295 nan 8.210 nan 0.000 0.408 297 L N 0.132 121.468 121.223 0.188 0.000 2.109 297 L HA -0.177 4.097 4.340 -0.110 0.000 0.207 297 L C 2.257 179.231 176.870 0.173 0.000 1.086 297 L CA 1.068 56.012 54.840 0.173 0.000 0.760 297 L CB -0.641 41.518 42.059 0.167 0.000 0.910 297 L HN 0.269 nan 8.230 nan 0.000 0.437 298 N N 0.430 119.237 118.700 0.177 0.000 2.244 298 N HA -0.147 4.527 4.740 -0.110 0.000 0.183 298 N C 1.584 177.158 175.510 0.106 0.000 1.016 298 N CA 1.268 54.406 53.050 0.147 0.000 0.866 298 N CB 0.167 38.745 38.487 0.151 0.000 0.980 298 N HN 0.240 nan 8.380 nan 0.000 0.430 299 K N -0.506 119.965 120.400 0.117 0.000 2.352 299 K HA 0.123 4.377 4.320 -0.110 0.000 0.194 299 K C 0.441 177.092 176.600 0.086 0.000 1.038 299 K CA -0.124 56.225 56.287 0.102 0.000 1.023 299 K CB 0.303 32.884 32.500 0.135 0.000 0.840 299 K HN -0.020 nan 8.250 nan 0.000 0.519 300 S N 1.776 117.529 115.700 0.088 0.000 2.552 300 S HA -0.048 4.356 4.470 -0.110 0.000 0.289 300 S C 0.613 175.239 174.600 0.043 0.000 1.304 300 S CA 0.091 58.334 58.200 0.072 0.000 1.063 300 S CB 0.470 63.707 63.200 0.062 0.000 0.848 300 S HN 0.191 nan 8.310 nan 0.000 0.499 301 E N 3.571 123.799 120.200 0.047 0.000 2.465 301 E HA 0.181 4.465 4.350 -0.110 0.000 0.195 301 E C 0.593 177.216 176.600 0.037 0.000 1.028 301 E CA 0.044 56.462 56.400 0.030 0.000 0.899 301 E CB 0.206 29.923 29.700 0.028 0.000 1.032 301 E HN 0.640 nan 8.360 nan 0.000 0.468 302 L N 0.264 121.527 121.223 0.067 0.000 2.731 302 L HA 0.158 4.432 4.340 -0.110 0.000 0.240 302 L C 1.879 178.852 176.870 0.172 0.000 1.120 302 L CA 0.015 54.931 54.840 0.127 0.000 0.913 302 L CB 0.133 42.323 42.059 0.218 0.000 1.213 302 L HN 0.172 nan 8.230 nan 0.000 0.515 303 L N 0.264 121.528 121.223 0.069 0.000 2.051 303 L HA -0.318 3.956 4.340 -0.110 0.000 0.214 303 L C 2.168 179.069 176.870 0.053 0.000 1.076 303 L CA 1.872 56.724 54.840 0.020 0.000 0.758 303 L CB -0.716 41.245 42.059 -0.162 0.000 0.890 303 L HN 0.513 nan 8.230 nan 0.000 0.433 304 N N -0.269 118.433 118.700 0.003 0.000 2.364 304 N HA -0.149 4.525 4.740 -0.110 0.000 0.183 304 N C 1.492 176.983 175.510 -0.032 0.000 1.022 304 N CA 0.791 53.828 53.050 -0.022 0.000 0.883 304 N CB 0.208 38.673 38.487 -0.037 0.000 0.965 304 N HN 0.194 nan 8.380 nan 0.000 0.438 305 K N -0.423 119.952 120.400 -0.041 0.000 2.459 305 K HA 0.043 4.297 4.320 -0.110 0.000 0.193 305 K C -0.478 175.861 176.600 -0.434 0.000 1.030 305 K CA 0.478 56.619 56.287 -0.243 0.000 1.026 305 K CB -0.332 31.959 32.500 -0.349 0.000 0.809 305 K HN 0.276 nan 8.250 nan 0.000 0.504 306 Y N -0.123 120.153 120.300 -0.040 0.000 2.524 306 Y HA 0.421 4.905 4.550 -0.110 0.000 0.344 306 Y C -0.035 175.844 175.900 -0.035 0.000 1.012 306 Y CA -2.242 55.837 58.100 -0.035 0.000 1.068 306 Y CB 1.133 39.574 38.460 -0.033 0.000 1.249 306 Y HN -0.100 nan 8.280 nan 0.000 0.468 307 D N 2.607 123.082 120.400 0.126 0.000 2.393 307 D HA 0.185 4.759 4.640 -0.110 0.000 0.232 307 D C -0.192 176.156 176.300 0.081 0.000 1.192 307 D CA 0.340 54.380 54.000 0.067 0.000 0.882 307 D CB 0.331 41.150 40.800 0.032 0.000 1.038 307 D HN 0.598 nan 8.370 nan 0.000 0.499 308 L N 2.794 124.065 121.223 0.079 0.000 2.818 308 L HA 0.061 4.335 4.340 -0.110 0.000 0.243 308 L C 2.032 178.954 176.870 0.086 0.000 1.185 308 L CA -0.110 54.788 54.840 0.096 0.000 0.988 308 L CB 0.015 42.173 42.059 0.164 0.000 1.292 308 L HN 0.315 nan 8.230 nan 0.000 0.519 309 S N -1.082 114.648 115.700 0.049 0.000 2.474 309 S HA -0.117 4.287 4.470 -0.110 0.000 0.235 309 S C 1.454 176.067 174.600 0.022 0.000 0.997 309 S CA 0.759 58.980 58.200 0.035 0.000 0.949 309 S CB -0.242 62.968 63.200 0.017 0.000 0.766 309 S HN 0.495 nan 8.310 nan 0.000 0.517 310 N N 0.950 119.657 118.700 0.011 0.000 2.409 310 N HA 0.083 4.756 4.740 -0.110 0.000 0.179 310 N C 0.148 175.640 175.510 -0.031 0.000 1.032 310 N CA 0.218 53.259 53.050 -0.014 0.000 0.898 310 N CB -0.283 38.191 38.487 -0.022 0.000 0.971 310 N HN 0.386 nan 8.380 nan 0.000 0.441 311 L N 2.083 123.297 121.223 -0.015 0.000 2.385 311 L HA 0.048 4.321 4.340 -0.110 0.000 0.281 311 L C 0.924 177.773 176.870 -0.036 0.000 1.106 311 L CA 0.089 54.896 54.840 -0.056 0.000 0.856 311 L CB 0.897 42.902 42.059 -0.090 0.000 1.186 311 L HN -0.098 nan 8.230 nan 0.000 0.453 312 V N 1.069 120.945 119.914 -0.064 0.000 3.477 312 V HA 0.442 4.496 4.120 -0.110 0.000 0.297 312 V C 0.238 176.303 176.094 -0.049 0.000 1.433 312 V CA -0.103 62.173 62.300 -0.040 0.000 1.052 312 V CB -0.168 31.631 31.823 -0.039 0.000 0.895 312 V HN 0.782 nan 8.190 nan 0.000 0.438 313 E N 0.549 120.700 120.200 -0.082 0.000 2.278 313 E HA 0.623 4.906 4.350 -0.110 0.000 0.272 313 E C -1.732 174.813 176.600 -0.092 0.000 0.890 313 E CA -0.748 55.614 56.400 -0.064 0.000 0.770 313 E CB 2.446 32.117 29.700 -0.050 0.000 1.212 313 E HN 0.461 nan 8.360 nan 0.000 0.415 314 I N 3.367 123.900 120.570 -0.061 0.000 2.389 314 I HA 0.588 4.692 4.170 -0.110 0.000 0.288 314 I C -0.332 175.833 176.117 0.081 0.000 0.999 314 I CA -0.601 60.665 61.300 -0.056 0.000 1.129 314 I CB 1.753 39.676 38.000 -0.129 0.000 1.288 314 I HN 0.545 nan 8.210 nan 0.000 0.444 315 A N 4.448 127.336 122.820 0.114 0.000 2.356 315 A HA 0.868 5.122 4.320 -0.110 0.000 0.323 315 A C -0.644 177.119 177.584 0.299 0.000 1.119 315 A CA -0.506 51.645 52.037 0.190 0.000 0.790 315 A CB 1.957 21.061 19.000 0.174 0.000 1.273 315 A HN 0.564 nan 8.150 nan 0.000 0.452 316 S N -0.409 115.470 115.700 0.299 0.000 2.599 316 S HA 0.901 5.305 4.470 -0.110 0.000 0.287 316 S C -0.186 174.541 174.600 0.211 0.000 1.105 316 S CA 0.207 58.608 58.200 0.336 0.000 0.899 316 S CB 1.762 65.092 63.200 0.217 0.000 1.100 316 S HN 2.128 nan 8.310 nan 0.000 0.482 317 G N -0.058 108.857 108.800 0.192 0.000 2.548 317 G HA2 0.555 4.449 3.960 -0.110 0.000 0.301 317 G HA3 0.555 4.449 3.960 -0.110 0.000 0.301 317 G C 0.449 175.163 174.900 -0.309 0.000 1.349 317 G CA 0.066 45.011 45.100 -0.259 0.000 0.792 317 G HN 1.906 nan 8.290 nan 0.000 0.481 318 G N -1.328 107.155 108.800 -0.528 0.000 2.336 318 G HA2 0.336 4.230 3.960 -0.110 0.000 0.233 318 G HA3 0.336 4.230 3.960 -0.110 0.000 0.233 318 G C 0.641 175.506 174.900 -0.057 0.000 1.053 318 G CA 1.484 46.431 45.100 -0.254 0.000 0.625 318 G HN 2.526 nan 8.290 nan 0.000 0.511 319 A N -0.519 122.289 122.820 -0.020 0.000 2.610 319 A HA 0.795 5.049 4.320 -0.110 0.000 0.291 319 A C -3.110 174.475 177.584 0.001 0.000 1.086 319 A CA -0.467 51.576 52.037 0.011 0.000 0.677 319 A CB 0.617 19.628 19.000 0.018 0.000 1.278 319 A HN 0.262 nan 8.150 nan 0.000 0.414 320 P HA 0.344 nan 4.420 nan 0.000 0.264 320 P C -0.898 176.373 177.300 -0.048 0.000 1.193 320 P CA 0.132 63.221 63.100 -0.018 0.000 0.763 320 P CB 0.296 31.994 31.700 -0.005 0.000 0.810 321 L N 3.057 124.227 121.223 -0.089 0.000 2.296 321 L HA 0.412 4.686 4.340 -0.110 0.000 0.286 321 L C 0.183 176.972 176.870 -0.135 0.000 1.023 321 L CA -0.450 54.289 54.840 -0.168 0.000 0.812 321 L CB 1.385 43.267 42.059 -0.295 0.000 1.223 321 L HN 0.254 nan 8.230 nan 0.000 0.421 322 S N 4.044 119.673 115.700 -0.118 0.000 2.596 322 S HA -0.017 4.387 4.470 -0.110 0.000 0.298 322 S C 1.396 175.945 174.600 -0.085 0.000 1.255 322 S CA 0.508 58.665 58.200 -0.072 0.000 1.083 322 S CB 0.069 63.242 63.200 -0.045 0.000 0.837 322 S HN 0.886 nan 8.310 nan 0.000 0.499 323 K N 3.737 124.113 120.400 -0.039 0.000 2.044 323 K HA -0.208 4.046 4.320 -0.110 0.000 0.210 323 K C 1.528 178.114 176.600 -0.023 0.000 1.049 323 K CA 2.264 58.536 56.287 -0.024 0.000 0.927 323 K CB -0.170 32.344 32.500 0.023 0.000 0.713 323 K HN 0.717 nan 8.250 nan 0.000 0.443 324 E N -0.021 120.176 120.200 -0.006 0.000 2.107 324 E HA -0.100 4.184 4.350 -0.110 0.000 0.191 324 E C 1.900 178.507 176.600 0.013 0.000 0.982 324 E CA 0.977 57.383 56.400 0.010 0.000 0.809 324 E CB 0.075 29.788 29.700 0.022 0.000 0.756 324 E HN 0.096 nan 8.360 nan 0.000 0.459 325 V N 0.400 120.311 119.914 -0.005 0.000 2.307 325 V HA -0.176 3.878 4.120 -0.110 0.000 0.245 325 V C 2.270 178.372 176.094 0.014 0.000 1.045 325 V CA 1.970 64.279 62.300 0.015 0.000 1.024 325 V CB -1.109 30.715 31.823 0.000 0.000 0.651 325 V HN 0.430 nan 8.190 nan 0.000 0.449 326 G N -0.517 108.216 108.800 -0.111 0.000 2.440 326 G HA2 -0.266 3.627 3.960 -0.110 0.000 0.218 326 G HA3 -0.266 3.627 3.960 -0.110 0.000 0.218 326 G C 1.485 176.404 174.900 0.032 0.000 1.154 326 G CA 1.021 46.041 45.100 -0.133 0.000 0.767 326 G HN 0.572 nan 8.290 nan 0.000 0.552 327 E N 0.339 120.552 120.200 0.022 0.000 2.106 327 E HA 0.039 4.323 4.350 -0.110 0.000 0.192 327 E C 2.925 179.570 176.600 0.074 0.000 0.984 327 E CA 0.641 57.069 56.400 0.045 0.000 0.806 327 E CB -0.144 29.573 29.700 0.028 0.000 0.750 327 E HN 0.415 nan 8.360 nan 0.000 0.458 328 A N 0.785 123.652 122.820 0.079 0.000 1.877 328 A HA -0.149 4.105 4.320 -0.110 0.000 0.216 328 A C 2.475 180.143 177.584 0.141 0.000 1.186 328 A CA 1.199 53.291 52.037 0.091 0.000 0.620 328 A CB -0.662 18.387 19.000 0.082 0.000 0.822 328 A HN 0.120 nan 8.150 nan 0.000 0.443 329 V N -0.106 119.934 119.914 0.210 0.000 2.358 329 V HA -0.230 3.824 4.120 -0.110 0.000 0.246 329 V C 3.065 179.359 176.094 0.334 0.000 1.047 329 V CA 1.866 64.355 62.300 0.316 0.000 1.035 329 V CB -1.257 30.829 31.823 0.438 0.000 0.658 329 V HN 0.617 nan 8.190 nan 0.000 0.452 330 A N 0.213 123.178 122.820 0.242 0.000 1.908 330 A HA -0.295 3.959 4.320 -0.110 0.000 0.218 330 A C 2.305 179.996 177.584 0.178 0.000 1.181 330 A CA 2.334 54.489 52.037 0.197 0.000 0.627 330 A CB -0.549 18.527 19.000 0.126 0.000 0.818 330 A HN 0.461 nan 8.150 nan 0.000 0.445 331 R N -0.048 120.530 120.500 0.130 0.000 2.081 331 R HA -0.056 4.217 4.340 -0.110 0.000 0.235 331 R C 2.304 178.640 176.300 0.060 0.000 1.131 331 R CA 1.763 57.912 56.100 0.081 0.000 0.960 331 R CB -0.426 29.906 30.300 0.054 0.000 0.856 331 R HN 0.570 nan 8.270 nan 0.000 0.436 332 R N -1.204 119.333 120.500 0.061 0.000 2.105 332 R HA -0.133 4.141 4.340 -0.110 0.000 0.239 332 R C 1.476 177.640 176.300 -0.228 0.000 1.135 332 R CA 1.536 57.581 56.100 -0.091 0.000 0.967 332 R CB -0.285 29.937 30.300 -0.130 0.000 0.861 332 R HN 0.255 nan 8.270 nan 0.000 0.442 333 F N 0.343 120.295 119.950 0.004 0.000 2.732 333 F HA 0.126 4.587 4.527 -0.109 0.000 0.303 333 F C 0.618 176.416 175.800 -0.004 0.000 1.110 333 F CA -0.328 57.667 58.000 -0.008 0.000 1.355 333 F CB -0.143 38.847 39.000 -0.016 0.000 1.081 333 F HN 0.008 nan 8.300 nan 0.000 0.565 334 N N 1.367 120.135 118.700 0.113 0.000 2.721 334 N HA -0.221 4.453 4.740 -0.110 0.000 0.249 334 N C -0.893 174.668 175.510 0.084 0.000 1.072 334 N CA 0.424 53.517 53.050 0.072 0.000 0.710 334 N CB -1.276 37.233 38.487 0.036 0.000 0.993 334 N HN 0.269 nan 8.380 nan 0.000 0.547 335 L N -0.562 120.727 121.223 0.109 0.000 2.334 335 L HA 0.437 4.711 4.340 -0.110 0.000 0.275 335 L C -0.770 176.136 176.870 0.060 0.000 1.036 335 L CA -2.014 52.874 54.840 0.079 0.000 0.807 335 L CB 0.851 42.960 42.059 0.083 0.000 1.231 335 L HN -0.110 nan 8.230 nan 0.000 0.438 336 P HA -0.083 nan 4.420 nan 0.000 0.215 336 P C 0.333 177.653 177.300 0.032 0.000 1.157 336 P CA 0.750 63.868 63.100 0.030 0.000 0.874 336 P CB 0.243 31.954 31.700 0.019 0.000 0.790 337 G N -2.851 105.970 108.800 0.035 0.000 2.600 337 G HA2 0.419 4.313 3.960 -0.110 0.000 0.293 337 G HA3 0.419 4.313 3.960 -0.110 0.000 0.293 337 G C -1.692 173.238 174.900 0.049 0.000 1.408 337 G CA -0.498 44.624 45.100 0.036 0.000 0.782 337 G HN -0.130 nan 8.290 nan 0.000 0.482 338 V N 0.708 120.654 119.914 0.053 0.000 2.488 338 V HA 0.412 4.466 4.120 -0.110 0.000 0.277 338 V C 0.896 177.020 176.094 0.050 0.000 1.046 338 V CA -0.374 61.977 62.300 0.083 0.000 0.986 338 V CB 1.087 32.965 31.823 0.091 0.000 0.989 338 V HN 0.735 nan 8.190 nan 0.000 0.475 339 R N 3.751 124.291 120.500 0.067 0.000 2.491 339 R HA 0.345 4.619 4.340 -0.110 0.000 0.283 339 R C -0.255 176.086 176.300 0.068 0.000 1.072 339 R CA 0.181 56.313 56.100 0.054 0.000 1.048 339 R CB 0.503 30.840 30.300 0.062 0.000 0.983 339 R HN 0.826 nan 8.270 nan 0.000 0.450 340 Q N 1.508 121.331 119.800 0.037 0.000 2.413 340 Q HA 0.650 4.923 4.340 -0.110 0.000 0.276 340 Q C -1.299 174.718 176.000 0.028 0.000 1.099 340 Q CA -0.974 54.846 55.803 0.029 0.000 0.814 340 Q CB 2.260 30.988 28.738 -0.018 0.000 1.379 340 Q HN 0.806 nan 8.270 nan 0.000 0.436 341 G N 1.071 109.878 108.800 0.012 0.000 2.638 341 G HA2 0.498 4.392 3.960 -0.110 0.000 0.302 341 G HA3 0.498 4.392 3.960 -0.110 0.000 0.302 341 G C -2.415 172.465 174.900 -0.033 0.000 1.365 341 G CA -0.341 44.751 45.100 -0.013 0.000 0.987 341 G HN 0.493 nan 8.290 nan 0.000 0.495 342 Y N 1.131 121.334 120.300 -0.163 0.000 2.373 342 Y HA 0.731 5.216 4.550 -0.110 0.000 0.336 342 Y C 0.036 175.825 175.900 -0.185 0.000 0.979 342 Y CA -0.383 57.615 58.100 -0.171 0.000 1.080 342 Y CB 1.932 40.312 38.460 -0.133 0.000 1.190 342 Y HN 0.974 nan 8.280 nan 0.000 0.446 343 G N 4.132 112.437 108.800 -0.826 0.000 2.606 343 G HA2 0.594 4.487 3.960 -0.110 0.000 0.300 343 G HA3 0.594 4.487 3.960 -0.110 0.000 0.300 343 G C -2.642 171.915 174.900 -0.573 0.000 1.360 343 G CA -1.026 43.610 45.100 -0.773 0.000 0.783 343 G HN 0.585 nan 8.290 nan 0.000 0.484 344 L N -0.766 120.237 121.223 -0.366 0.000 2.333 344 L HA 0.563 4.837 4.340 -0.110 0.000 0.263 344 L C 1.736 178.538 176.870 -0.113 0.000 1.014 344 L CA -0.462 54.270 54.840 -0.180 0.000 0.820 344 L CB 1.765 43.749 42.059 -0.124 0.000 1.352 344 L HN 0.622 nan 8.230 nan 0.000 0.421 345 T N -0.691 113.828 114.554 -0.059 0.000 2.699 345 T HA -0.176 4.108 4.350 -0.110 0.000 0.268 345 T C 1.158 175.830 174.700 -0.046 0.000 1.036 345 T CA 1.919 63.983 62.100 -0.061 0.000 1.147 345 T CB -0.047 68.788 68.868 -0.055 0.000 0.862 345 T HN 0.560 nan 8.240 nan 0.000 0.446 346 E N 0.738 120.914 120.200 -0.041 0.000 2.478 346 E HA -0.021 4.263 4.350 -0.110 0.000 0.198 346 E C 1.942 178.491 176.600 -0.085 0.000 1.046 346 E CA 0.912 57.268 56.400 -0.074 0.000 0.870 346 E CB -0.101 29.559 29.700 -0.067 0.000 0.818 346 E HN 0.627 nan 8.360 nan 0.000 0.527 347 T N -4.063 110.427 114.554 -0.108 0.000 3.176 347 T HA 0.236 4.520 4.350 -0.110 0.000 0.263 347 T C 0.860 175.442 174.700 -0.197 0.000 1.021 347 T CA 0.289 62.315 62.100 -0.123 0.000 0.905 347 T CB 0.148 68.901 68.868 -0.191 0.000 1.057 347 T HN 0.003 nan 8.240 nan 0.000 0.558 348 T N 0.334 114.760 114.554 -0.213 0.000 13.275 348 T HA -0.267 4.017 4.350 -0.110 0.000 0.419 348 T C 0.506 174.988 174.700 -0.364 0.000 1.444 348 T CA 1.658 63.514 62.100 -0.406 0.000 2.363 348 T CB -1.774 66.739 68.868 -0.593 0.000 2.804 348 T HN 0.792 nan 8.240 nan 0.000 0.610 349 S N -0.278 115.232 115.700 -0.317 0.000 3.144 349 S HA 0.741 5.145 4.470 -0.110 0.000 0.325 349 S C -1.088 173.378 174.600 -0.223 0.000 1.161 349 S CA 0.137 58.238 58.200 -0.165 0.000 0.920 349 S CB 1.218 64.345 63.200 -0.121 0.000 1.340 349 S HN 1.253 nan 8.310 nan 0.000 0.681 350 A N 1.047 123.763 122.820 -0.173 0.000 2.488 350 A HA 0.411 4.665 4.320 -0.110 0.000 0.249 350 A C 0.633 177.997 177.584 -0.366 0.000 1.083 350 A CA 0.087 51.975 52.037 -0.249 0.000 0.768 350 A CB -0.696 18.220 19.000 -0.141 0.000 1.017 350 A HN 0.892 nan 8.150 nan 0.000 0.496 351 I N 0.179 120.466 120.570 -0.473 0.000 4.082 351 I HA 0.426 4.530 4.170 -0.110 0.000 0.337 351 I C -0.031 175.834 176.117 -0.420 0.000 1.352 351 I CA 0.227 61.133 61.300 -0.656 0.000 1.097 351 I CB -0.294 37.102 38.000 -1.007 0.000 1.048 351 I HN 0.353 nan 8.210 nan 0.000 0.393 352 I N 2.027 122.465 120.570 -0.219 0.000 2.466 352 I HA 0.517 4.620 4.170 -0.110 0.000 0.289 352 I C -0.989 175.110 176.117 -0.031 0.000 1.026 352 I CA -0.388 60.846 61.300 -0.110 0.000 1.078 352 I CB 2.217 40.190 38.000 -0.045 0.000 1.249 352 I HN -0.067 nan 8.210 nan 0.000 0.429 353 I N 4.238 124.826 120.570 0.030 0.000 2.656 353 I HA 0.219 4.323 4.170 -0.110 0.000 0.292 353 I C 0.061 176.220 176.117 0.070 0.000 1.144 353 I CA -0.783 60.558 61.300 0.068 0.000 1.038 353 I CB 2.702 40.775 38.000 0.121 0.000 1.244 353 I HN 0.534 nan 8.210 nan 0.000 0.420 354 T N 3.109 117.675 114.554 0.021 0.000 2.792 354 T HA 0.191 4.475 4.350 -0.110 0.000 0.286 354 T C -2.544 172.093 174.700 -0.106 0.000 0.970 354 T CA -1.086 61.007 62.100 -0.011 0.000 1.187 354 T CB -0.221 68.644 68.868 -0.004 0.000 0.915 354 T HN 0.163 nan 8.240 nan 0.000 0.529 355 P HA 0.275 nan 4.420 nan 0.000 0.275 355 P C -0.011 177.159 177.300 -0.217 0.000 1.227 355 P CA -0.504 62.334 63.100 -0.437 0.000 0.781 355 P CB 0.463 31.871 31.700 -0.487 0.000 0.906 356 E N 2.279 122.354 120.200 -0.207 0.000 2.480 356 E HA 0.255 4.539 4.350 -0.110 0.000 0.258 356 E C 1.243 177.796 176.600 -0.077 0.000 0.984 356 E CA 1.476 57.815 56.400 -0.103 0.000 0.930 356 E CB -0.841 28.811 29.700 -0.081 0.000 0.936 356 E HN 0.730 nan 8.360 nan 0.000 0.466 357 G N 4.285 113.061 108.800 -0.039 0.000 2.147 357 G HA2 -0.262 3.631 3.960 -0.110 0.000 0.244 357 G HA3 -0.262 3.631 3.960 -0.110 0.000 0.244 357 G C 0.228 175.129 174.900 0.002 0.000 1.005 357 G CA 0.311 45.401 45.100 -0.017 0.000 0.713 357 G HN 0.623 nan 8.290 nan 0.000 0.515 358 D N 0.318 120.725 120.400 0.011 0.000 3.118 358 D HA 0.154 4.728 4.640 -0.110 0.000 0.352 358 D C -0.146 176.232 176.300 0.129 0.000 1.498 358 D CA -0.420 53.628 54.000 0.080 0.000 0.759 358 D CB -0.005 40.828 40.800 0.056 0.000 1.251 358 D HN 0.362 nan 8.370 nan 0.000 0.504 359 D N 1.192 121.615 120.400 0.039 0.000 2.443 359 D HA 0.106 4.680 4.640 -0.110 0.000 0.239 359 D C 0.363 176.604 176.300 -0.098 0.000 1.136 359 D CA 0.587 54.582 54.000 -0.009 0.000 0.879 359 D CB 1.420 42.211 40.800 -0.014 0.000 1.195 359 D HN 0.044 nan 8.370 nan 0.000 0.443 360 K N 2.255 122.526 120.400 -0.216 0.000 2.482 360 K HA 0.392 4.646 4.320 -0.110 0.000 0.251 360 K C -2.949 173.559 176.600 -0.153 0.000 0.936 360 K CA -1.656 54.444 56.287 -0.311 0.000 0.791 360 K CB 1.790 33.793 32.500 -0.829 0.000 1.213 360 K HN -0.063 nan 8.250 nan 0.000 0.428 361 P HA 0.086 nan 4.420 nan 0.000 0.260 361 P C 0.460 177.829 177.300 0.115 0.000 1.185 361 P CA 1.196 64.309 63.100 0.023 0.000 0.763 361 P CB 0.721 32.446 31.700 0.042 0.000 0.776 362 G N 2.165 111.002 108.800 0.062 0.000 2.225 362 G HA2 -0.212 3.682 3.960 -0.110 0.000 0.254 362 G HA3 -0.212 3.682 3.960 -0.110 0.000 0.254 362 G C 0.460 175.283 174.900 -0.127 0.000 0.988 362 G CA 0.026 45.206 45.100 0.133 0.000 0.625 362 G HN 0.874 nan 8.290 nan 0.000 0.527 363 A N 0.359 122.871 122.820 -0.513 0.000 2.388 363 A HA 0.728 4.982 4.320 -0.110 0.000 0.257 363 A C 1.456 178.773 177.584 -0.445 0.000 1.095 363 A CA 1.117 52.539 52.037 -1.024 0.000 0.791 363 A CB 0.626 19.091 19.000 -0.892 0.000 1.029 363 A HN 0.883 nan 8.150 nan 0.000 0.489 364 S N 0.588 116.055 115.700 -0.389 0.000 2.496 364 S HA 0.400 4.804 4.470 -0.110 0.000 0.224 364 S C 1.080 175.633 174.600 -0.078 0.000 0.996 364 S CA 0.793 58.890 58.200 -0.171 0.000 0.927 364 S CB -0.289 62.819 63.200 -0.154 0.000 0.774 364 S HN 1.941 nan 8.310 nan 0.000 0.524 365 G N 0.805 109.569 108.800 -0.061 0.000 2.265 365 G HA2 0.062 3.956 3.960 -0.110 0.000 0.246 365 G HA3 0.062 3.956 3.960 -0.110 0.000 0.246 365 G C -1.679 173.267 174.900 0.078 0.000 1.299 365 G CA -0.988 44.135 45.100 0.039 0.000 1.117 365 G HN 0.170 nan 8.290 nan 0.000 0.485 366 K N -0.693 119.757 120.400 0.083 0.000 2.340 366 K HA 0.662 4.916 4.320 -0.110 0.000 0.244 366 K C -0.120 176.511 176.600 0.052 0.000 0.973 366 K CA -0.878 55.471 56.287 0.104 0.000 0.828 366 K CB 2.779 35.330 32.500 0.085 0.000 1.226 366 K HN 0.426 nan 8.250 nan 0.000 0.437 367 V N 2.793 122.680 119.914 -0.044 0.000 2.540 367 V HA -0.043 4.011 4.120 -0.110 0.000 0.297 367 V C 0.613 176.548 176.094 -0.266 0.000 1.024 367 V CA -0.298 61.895 62.300 -0.179 0.000 1.105 367 V CB 0.353 32.097 31.823 -0.131 0.000 0.938 367 V HN 0.558 nan 8.190 nan 0.000 0.482 368 V N 4.281 123.959 119.914 -0.393 0.000 3.051 368 V HA 0.335 4.389 4.120 -0.110 0.000 0.306 368 V C -2.187 173.627 176.094 -0.466 0.000 1.083 368 V CA -2.064 59.810 62.300 -0.710 0.000 1.104 368 V CB -0.107 31.180 31.823 -0.893 0.000 1.027 368 V HN 0.724 nan 8.190 nan 0.000 0.483 369 P HA 0.205 nan 4.420 nan 0.000 0.264 369 P C 0.558 177.938 177.300 0.134 0.000 1.183 369 P CA 0.545 63.574 63.100 -0.118 0.000 0.763 369 P CB 0.073 31.764 31.700 -0.015 0.000 0.807 370 L N -1.778 119.478 121.223 0.055 0.000 5.044 370 L HA -0.256 4.018 4.340 -0.110 0.000 0.412 370 L C 0.285 177.111 176.870 -0.072 0.000 0.971 370 L CA 0.520 55.366 54.840 0.010 0.000 1.411 370 L CB -1.917 40.156 42.059 0.023 0.000 1.884 370 L HN 0.313 nan 8.230 nan 0.000 0.631 371 F N 0.684 120.571 119.950 -0.105 0.000 2.450 371 F HA 0.622 5.082 4.527 -0.112 0.000 0.328 371 F C 0.784 176.514 175.800 -0.117 0.000 1.068 371 F CA -0.191 57.731 58.000 -0.129 0.000 1.007 371 F CB 1.379 40.290 39.000 -0.148 0.000 1.251 371 F HN -0.216 nan 8.300 nan 0.000 0.492 372 K N 1.257 121.660 120.400 0.004 0.000 2.385 372 K HA 0.887 5.141 4.320 -0.110 0.000 0.248 372 K C -1.476 175.275 176.600 0.251 0.000 0.955 372 K CA -1.109 55.232 56.287 0.091 0.000 0.816 372 K CB 2.350 34.880 32.500 0.050 0.000 1.250 372 K HN 0.613 nan 8.250 nan 0.000 0.434 373 A N 1.723 124.707 122.820 0.273 0.000 2.539 373 A HA 0.717 4.970 4.320 -0.110 0.000 0.296 373 A C -1.502 176.227 177.584 0.241 0.000 1.073 373 A CA -0.814 51.382 52.037 0.266 0.000 0.700 373 A CB 1.450 20.356 19.000 -0.155 0.000 1.296 373 A HN 0.798 nan 8.150 nan 0.000 0.405 374 K N -0.385 120.098 120.400 0.140 0.000 2.495 374 K HA 0.821 5.075 4.320 -0.110 0.000 0.268 374 K C -1.749 174.931 176.600 0.134 0.000 1.008 374 K CA -0.851 55.454 56.287 0.030 0.000 0.882 374 K CB 1.990 34.292 32.500 -0.330 0.000 1.443 374 K HN 0.397 nan 8.250 nan 0.000 0.447 375 V N 2.186 122.205 119.914 0.175 0.000 2.487 375 V HA 0.447 4.501 4.120 -0.110 0.000 0.298 375 V C -0.235 175.887 176.094 0.047 0.000 1.028 375 V CA -0.770 61.629 62.300 0.165 0.000 0.860 375 V CB 1.192 33.173 31.823 0.263 0.000 0.991 375 V HN 0.785 nan 8.190 nan 0.000 0.427 376 I N -0.017 120.550 120.570 -0.004 0.000 2.562 376 I HA 0.614 4.718 4.170 -0.110 0.000 0.301 376 I C -0.024 176.094 176.117 0.002 0.000 1.003 376 I CA -0.591 60.689 61.300 -0.033 0.000 1.127 376 I CB 1.762 39.708 38.000 -0.090 0.000 1.304 376 I HN 0.536 nan 8.210 nan 0.000 0.446 377 D N 4.437 124.836 120.400 -0.002 0.000 2.493 377 D HA 0.047 4.621 4.640 -0.110 0.000 0.240 377 D C 1.070 177.382 176.300 0.020 0.000 1.142 377 D CA 0.216 54.219 54.000 0.005 0.000 0.872 377 D CB 1.240 42.039 40.800 -0.002 0.000 1.173 377 D HN 0.684 nan 8.370 nan 0.000 0.467 378 L N 3.022 124.259 121.223 0.024 0.000 2.191 378 L HA -0.171 4.103 4.340 -0.110 0.000 0.212 378 L C 1.626 178.517 176.870 0.034 0.000 1.103 378 L CA 0.910 55.772 54.840 0.037 0.000 0.769 378 L CB -0.188 41.892 42.059 0.034 0.000 0.908 378 L HN 0.438 nan 8.230 nan 0.000 0.438 379 D N -1.422 118.991 120.400 0.021 0.000 2.490 379 D HA -0.066 4.508 4.640 -0.110 0.000 0.244 379 D C 2.211 178.522 176.300 0.018 0.000 0.979 379 D CA 1.756 55.766 54.000 0.017 0.000 0.924 379 D CB -0.084 40.719 40.800 0.006 0.000 1.075 379 D HN 0.288 nan 8.370 nan 0.000 0.488 380 T N -0.926 113.635 114.554 0.013 0.000 3.043 380 T HA -0.021 4.263 4.350 -0.110 0.000 0.263 380 T C 0.977 175.688 174.700 0.018 0.000 1.094 380 T CA 0.431 62.538 62.100 0.011 0.000 1.127 380 T CB 0.169 69.038 68.868 0.002 0.000 0.905 380 T HN -0.118 nan 8.240 nan 0.000 0.490 381 K N -0.171 120.244 120.400 0.024 0.000 3.407 381 K HA -0.121 4.132 4.320 -0.110 0.000 0.312 381 K C -0.175 176.418 176.600 -0.012 0.000 1.302 381 K CA 0.755 57.061 56.287 0.032 0.000 0.931 381 K CB -2.542 30.005 32.500 0.078 0.000 1.257 381 K HN 0.498 nan 8.250 nan 0.000 0.454 382 K N 1.366 121.755 120.400 -0.018 0.000 2.154 382 K HA 0.332 4.586 4.320 -0.110 0.000 0.264 382 K C 0.918 177.488 176.600 -0.050 0.000 1.008 382 K CA 0.128 56.394 56.287 -0.036 0.000 0.937 382 K CB 1.514 34.002 32.500 -0.020 0.000 1.002 382 K HN 0.404 nan 8.250 nan 0.000 0.469 383 S N 1.035 116.695 115.700 -0.068 0.000 2.579 383 S HA 0.391 4.795 4.470 -0.110 0.000 0.275 383 S C 0.125 174.723 174.600 -0.004 0.000 1.345 383 S CA -0.669 57.496 58.200 -0.058 0.000 1.031 383 S CB -0.075 63.078 63.200 -0.079 0.000 0.892 383 S HN 0.458 nan 8.310 nan 0.000 0.529 384 L N 1.746 122.991 121.223 0.036 0.000 2.333 384 L HA 0.670 4.944 4.340 -0.110 0.000 0.269 384 L C 1.159 178.075 176.870 0.077 0.000 1.010 384 L CA -1.045 53.813 54.840 0.031 0.000 0.818 384 L CB 1.649 43.709 42.059 0.001 0.000 1.306 384 L HN 0.941 nan 8.230 nan 0.000 0.430 385 G N 0.692 109.491 108.800 -0.002 0.000 2.553 385 G HA2 0.403 4.297 3.960 -0.110 0.000 0.278 385 G HA3 0.403 4.297 3.960 -0.110 0.000 0.278 385 G C -2.545 172.130 174.900 -0.376 0.000 1.349 385 G CA -0.905 44.179 45.100 -0.026 0.000 1.037 385 G HN 0.363 nan 8.290 nan 0.000 0.508 386 P HA 0.061 nan 4.420 nan 0.000 0.269 386 P C -0.383 176.665 177.300 -0.420 0.000 1.215 386 P CA -0.131 62.513 63.100 -0.759 0.000 0.780 386 P CB 0.464 31.975 31.700 -0.315 0.000 0.898 387 N N -0.314 118.173 118.700 -0.356 0.000 2.735 387 N HA -0.156 4.517 4.740 -0.110 0.000 0.248 387 N C -0.591 174.712 175.510 -0.345 0.000 1.083 387 N CA 0.920 53.772 53.050 -0.329 0.000 0.703 387 N CB -0.893 37.431 38.487 -0.271 0.000 1.005 387 N HN 0.519 nan 8.380 nan 0.000 0.550 388 R N 0.690 121.023 120.500 -0.279 0.000 2.483 388 R HA 0.328 4.602 4.340 -0.110 0.000 0.303 388 R C 0.258 176.499 176.300 -0.099 0.000 0.987 388 R CA -0.507 55.477 56.100 -0.193 0.000 0.881 388 R CB 1.510 31.719 30.300 -0.152 0.000 1.177 388 R HN 0.115 nan 8.270 nan 0.000 0.451 389 R N 0.625 121.073 120.500 -0.088 0.000 2.438 389 R HA 0.586 4.860 4.340 -0.110 0.000 0.287 389 R C 0.550 176.867 176.300 0.027 0.000 1.077 389 R CA 0.073 56.180 56.100 0.012 0.000 1.034 389 R CB 1.176 31.472 30.300 -0.007 0.000 0.993 389 R HN 0.824 nan 8.270 nan 0.000 0.459 390 G N 0.941 109.782 108.800 0.070 0.000 2.494 390 G HA2 0.062 3.956 3.960 -0.110 0.000 0.308 390 G HA3 0.062 3.956 3.960 -0.110 0.000 0.308 390 G C -1.647 173.302 174.900 0.082 0.000 1.263 390 G CA -0.713 44.422 45.100 0.059 0.000 0.840 390 G HN 0.515 nan 8.290 nan 0.000 0.479 391 E N -0.047 120.195 120.200 0.070 0.000 2.229 391 E HA 0.477 4.760 4.350 -0.110 0.000 0.283 391 E C -0.172 176.475 176.600 0.079 0.000 1.030 391 E CA -0.500 55.948 56.400 0.080 0.000 0.836 391 E CB 1.297 31.045 29.700 0.081 0.000 1.068 391 E HN 0.251 nan 8.360 nan 0.000 0.401 392 V N 4.887 124.872 119.914 0.119 0.000 2.572 392 V HA 0.064 4.118 4.120 -0.110 0.000 0.291 392 V C -0.013 176.145 176.094 0.106 0.000 1.039 392 V CA -0.404 61.986 62.300 0.150 0.000 1.055 392 V CB 0.531 32.460 31.823 0.178 0.000 0.969 392 V HN 0.800 nan 8.190 nan 0.000 0.482 393 C N 4.858 124.205 119.300 0.078 0.000 2.634 393 C HA 0.869 5.262 4.460 -0.110 0.000 0.313 393 C C 0.013 175.214 174.990 0.352 0.000 1.198 393 C CA -0.712 58.370 59.018 0.107 0.000 1.605 393 C CB 1.303 28.957 27.740 -0.143 0.000 2.196 393 C HN 0.859 nan 8.230 nan 0.000 0.486 394 V N 0.235 120.413 119.914 0.440 0.000 3.078 394 V HA 0.850 4.904 4.120 -0.110 0.000 0.311 394 V C -1.056 175.153 176.094 0.192 0.000 1.138 394 V CA -0.696 61.856 62.300 0.419 0.000 1.007 394 V CB 1.980 33.983 31.823 0.299 0.000 1.045 394 V HN 0.981 nan 8.190 nan 0.000 0.432 395 K N 0.802 121.126 120.400 -0.127 0.000 2.525 395 K HA 0.792 5.045 4.320 -0.110 0.000 0.254 395 K C -0.521 175.519 176.600 -0.933 0.000 0.934 395 K CA 0.322 56.245 56.287 -0.606 0.000 0.802 395 K CB 1.970 33.681 32.500 -1.313 0.000 1.295 395 K HN 1.889 nan 8.250 nan 0.000 0.433 396 G N 2.464 110.604 108.800 -1.101 0.000 2.320 396 G HA2 0.149 4.043 3.960 -0.110 0.000 0.297 396 G HA3 0.149 4.043 3.960 -0.110 0.000 0.297 396 G C -2.832 171.517 174.900 -0.917 0.000 1.344 396 G CA -0.864 43.304 45.100 -1.553 0.000 0.851 396 G HN 0.329 nan 8.290 nan 0.000 0.567 397 P HA 0.125 nan 4.420 nan 0.000 0.249 397 P C 1.117 178.370 177.300 -0.079 0.000 1.241 397 P CA 0.514 63.471 63.100 -0.238 0.000 0.781 397 P CB 0.101 31.692 31.700 -0.183 0.000 1.088 398 M N -1.393 118.283 119.600 0.127 0.000 2.371 398 M HA 0.115 4.529 4.480 -0.110 0.000 0.246 398 M C 0.083 176.427 176.300 0.073 0.000 1.103 398 M CA -0.428 54.941 55.300 0.116 0.000 1.010 398 M CB 0.060 32.737 32.600 0.129 0.000 1.457 398 M HN -0.109 nan 8.290 nan 0.000 0.486 399 L N 2.155 123.414 121.223 0.062 0.000 2.499 399 L HA 0.095 4.369 4.340 -0.110 0.000 0.273 399 L C 0.600 177.428 176.870 -0.071 0.000 1.195 399 L CA 0.546 55.380 54.840 -0.011 0.000 0.882 399 L CB 0.323 42.346 42.059 -0.060 0.000 1.133 399 L HN 0.311 nan 8.230 nan 0.000 0.483 400 M N 1.954 121.498 119.600 -0.094 0.000 2.245 400 M HA 0.055 4.469 4.480 -0.110 0.000 0.312 400 M C 1.124 177.358 176.300 -0.110 0.000 1.070 400 M CA 0.359 55.591 55.300 -0.114 0.000 1.162 400 M CB 0.187 32.690 32.600 -0.162 0.000 1.448 400 M HN 0.532 nan 8.290 nan 0.000 0.446 401 K N 0.920 121.267 120.400 -0.089 0.000 2.148 401 K HA 0.157 4.411 4.320 -0.110 0.000 0.204 401 K C 0.473 177.022 176.600 -0.085 0.000 1.050 401 K CA 1.251 57.495 56.287 -0.070 0.000 0.942 401 K CB -0.008 32.469 32.500 -0.039 0.000 0.724 401 K HN 1.012 nan 8.250 nan 0.000 0.446 402 G N -1.428 107.292 108.800 -0.134 0.000 2.353 402 G HA2 0.023 3.917 3.960 -0.110 0.000 0.308 402 G HA3 0.023 3.917 3.960 -0.110 0.000 0.308 402 G C -1.738 173.062 174.900 -0.166 0.000 1.418 402 G CA -0.979 44.016 45.100 -0.175 0.000 0.966 402 G HN 0.042 nan 8.290 nan 0.000 0.638 403 Y N -0.463 119.853 120.300 0.027 0.000 2.379 403 Y HA 0.393 4.877 4.550 -0.110 0.000 0.337 403 Y C 1.451 177.368 175.900 0.028 0.000 1.238 403 Y CA -0.303 57.816 58.100 0.032 0.000 1.405 403 Y CB 0.920 39.402 38.460 0.037 0.000 1.310 403 Y HN 0.336 nan 8.280 nan 0.000 0.569 404 V N 3.401 123.437 119.914 0.204 0.000 2.485 404 V HA -0.070 3.983 4.120 -0.110 0.000 0.287 404 V C 0.645 176.801 176.094 0.103 0.000 1.022 404 V CA -0.013 62.356 62.300 0.116 0.000 1.067 404 V CB -0.276 31.599 31.823 0.085 0.000 0.967 404 V HN 0.940 nan 8.190 nan 0.000 0.479 405 N N 3.855 122.602 118.700 0.077 0.000 2.716 405 N HA -0.236 4.438 4.740 -0.110 0.000 0.250 405 N C -0.125 175.425 175.510 0.067 0.000 1.033 405 N CA 1.065 54.150 53.050 0.058 0.000 0.727 405 N CB -0.921 37.587 38.487 0.036 0.000 0.950 405 N HN 0.807 nan 8.380 nan 0.000 0.541 406 N N -0.709 118.051 118.700 0.100 0.000 2.700 406 N HA 0.254 4.928 4.740 -0.110 0.000 0.242 406 N C -2.197 173.390 175.510 0.129 0.000 1.541 406 N CA -1.062 52.045 53.050 0.095 0.000 0.764 406 N CB 0.937 39.461 38.487 0.062 0.000 1.319 406 N HN 0.085 nan 8.380 nan 0.000 0.518 407 P HA -0.088 nan 4.420 nan 0.000 0.218 407 P C 1.013 178.365 177.300 0.086 0.000 1.149 407 P CA 1.017 64.168 63.100 0.085 0.000 0.817 407 P CB 0.579 32.312 31.700 0.055 0.000 0.785 408 E N 0.146 120.387 120.200 0.068 0.000 2.077 408 E HA -0.093 4.191 4.350 -0.110 0.000 0.193 408 E C 2.396 179.041 176.600 0.076 0.000 0.989 408 E CA 1.234 57.667 56.400 0.056 0.000 0.800 408 E CB -1.346 28.374 29.700 0.033 0.000 0.746 408 E HN 0.401 nan 8.360 nan 0.000 0.452 409 A N 0.646 123.520 122.820 0.090 0.000 1.930 409 A HA -0.173 4.081 4.320 -0.110 0.000 0.217 409 A C 2.481 180.265 177.584 0.335 0.000 1.175 409 A CA 2.013 54.118 52.037 0.113 0.000 0.627 409 A CB -1.012 17.911 19.000 -0.129 0.000 0.815 409 A HN 0.435 nan 8.150 nan 0.000 0.443 410 T N -0.204 114.574 114.554 0.373 0.000 2.746 410 T HA -0.153 4.131 4.350 -0.110 0.000 0.267 410 T C 2.098 176.870 174.700 0.120 0.000 1.039 410 T CA 1.932 64.167 62.100 0.225 0.000 1.142 410 T CB -0.248 68.689 68.868 0.114 0.000 0.866 410 T HN 0.604 nan 8.240 nan 0.000 0.444 411 K N 1.571 122.028 120.400 0.096 0.000 2.148 411 K HA -0.063 4.190 4.320 -0.110 0.000 0.204 411 K C 2.406 179.030 176.600 0.040 0.000 1.050 411 K CA 1.696 58.016 56.287 0.054 0.000 0.942 411 K CB -0.636 31.889 32.500 0.042 0.000 0.724 411 K HN 0.460 nan 8.250 nan 0.000 0.446 412 E N -0.205 120.030 120.200 0.059 0.000 2.150 412 E HA 0.001 4.285 4.350 -0.110 0.000 0.193 412 E C 1.941 178.558 176.600 0.029 0.000 0.985 412 E CA 1.246 57.665 56.400 0.031 0.000 0.814 412 E CB -0.341 29.387 29.700 0.046 0.000 0.752 412 E HN 0.544 nan 8.360 nan 0.000 0.466 413 L N -0.458 120.825 121.223 0.101 0.000 2.127 413 L HA 0.371 4.645 4.340 -0.110 0.000 0.203 413 L C 0.798 177.740 176.870 0.120 0.000 1.080 413 L CA 1.277 56.194 54.840 0.129 0.000 0.768 413 L CB 0.305 42.476 42.059 0.186 0.000 0.924 413 L HN 0.167 nan 8.230 nan 0.000 0.444 414 I N 0.796 121.418 120.570 0.087 0.000 2.382 414 I HA 0.215 4.319 4.170 -0.110 0.000 0.286 414 I C -0.671 175.500 176.117 0.089 0.000 1.002 414 I CA -1.048 60.319 61.300 0.112 0.000 1.135 414 I CB 1.176 39.206 38.000 0.050 0.000 1.288 414 I HN 0.160 nan 8.210 nan 0.000 0.448 415 D N 4.159 124.651 120.400 0.154 0.000 2.414 415 D HA 0.047 4.621 4.640 -0.110 0.000 0.251 415 D C 0.656 177.025 176.300 0.115 0.000 1.252 415 D CA -0.297 53.768 54.000 0.110 0.000 0.999 415 D CB 0.721 41.622 40.800 0.168 0.000 1.093 415 D HN 0.415 nan 8.370 nan 0.000 0.515 416 E N -1.090 119.167 120.200 0.096 0.000 2.409 416 E HA -0.079 4.205 4.350 -0.110 0.000 0.198 416 E C 0.754 177.412 176.600 0.096 0.000 1.024 416 E CA 0.841 57.287 56.400 0.076 0.000 0.861 416 E CB -0.081 29.655 29.700 0.060 0.000 0.788 416 E HN 0.537 nan 8.360 nan 0.000 0.521 417 E N -0.899 119.400 120.200 0.164 0.000 2.476 417 E HA 0.180 4.463 4.350 -0.110 0.000 0.196 417 E C 0.713 177.390 176.600 0.129 0.000 1.029 417 E CA 0.218 56.734 56.400 0.194 0.000 0.896 417 E CB 0.789 30.681 29.700 0.321 0.000 1.012 417 E HN 0.279 nan 8.360 nan 0.000 0.475 418 G N 1.156 110.003 108.800 0.078 0.000 2.159 418 G HA2 -0.258 3.636 3.960 -0.110 0.000 0.256 418 G HA3 -0.258 3.636 3.960 -0.110 0.000 0.256 418 G C -0.389 174.443 174.900 -0.113 0.000 0.977 418 G CA -0.156 44.909 45.100 -0.058 0.000 0.652 418 G HN 0.213 nan 8.290 nan 0.000 0.531 419 W N 0.027 121.368 121.300 0.069 0.000 2.316 419 W HA 0.667 5.262 4.660 -0.109 0.000 0.311 419 W C 0.716 177.335 176.519 0.167 0.000 1.217 419 W CA -0.839 56.553 57.345 0.079 0.000 1.199 419 W CB 0.837 30.327 29.460 0.049 0.000 1.202 419 W HN 0.203 nan 8.180 nan 0.000 0.528 420 L N 5.247 126.667 121.223 0.330 0.000 2.281 420 L HA 0.261 4.535 4.340 -0.110 0.000 0.285 420 L C 0.135 177.199 176.870 0.324 0.000 1.074 420 L CA -0.291 54.723 54.840 0.290 0.000 0.817 420 L CB 0.082 42.239 42.059 0.163 0.000 1.168 420 L HN 0.378 nan 8.230 nan 0.000 0.434 421 H N 4.085 123.258 119.070 0.171 0.000 2.782 421 H HA 0.067 4.557 4.556 -0.110 0.000 0.285 421 H C 0.873 176.285 175.328 0.140 0.000 1.093 421 H CA 0.232 56.372 56.048 0.152 0.000 1.410 421 H CB 1.145 30.981 29.762 0.124 0.000 1.439 421 H HN 0.768 nan 8.280 nan 0.000 0.469 422 T N -0.034 114.648 114.554 0.212 0.000 2.995 422 T HA 0.003 4.287 4.350 -0.110 0.000 0.269 422 T C 1.780 176.590 174.700 0.183 0.000 1.091 422 T CA 0.577 62.792 62.100 0.191 0.000 1.128 422 T CB 0.132 69.141 68.868 0.234 0.000 0.891 422 T HN 0.839 nan 8.240 nan 0.000 0.492 423 G N 1.268 110.176 108.800 0.180 0.000 2.162 423 G HA2 -0.187 3.707 3.960 -0.110 0.000 0.260 423 G HA3 -0.187 3.707 3.960 -0.110 0.000 0.260 423 G C -0.430 174.553 174.900 0.138 0.000 0.976 423 G CA 0.165 45.355 45.100 0.150 0.000 0.655 423 G HN 0.622 nan 8.290 nan 0.000 0.533 424 D N 0.424 120.917 120.400 0.155 0.000 2.192 424 D HA 0.525 5.099 4.640 -0.110 0.000 0.246 424 D C 0.622 176.984 176.300 0.102 0.000 1.042 424 D CA -0.506 53.574 54.000 0.133 0.000 0.847 424 D CB 1.416 42.320 40.800 0.173 0.000 1.186 424 D HN 0.032 nan 8.370 nan 0.000 0.461 425 I N 1.436 122.055 120.570 0.081 0.000 2.428 425 I HA 0.520 4.624 4.170 -0.110 0.000 0.289 425 I C 1.100 177.265 176.117 0.080 0.000 1.019 425 I CA -0.015 61.336 61.300 0.084 0.000 1.351 425 I CB 0.702 38.749 38.000 0.079 0.000 1.412 425 I HN 0.444 nan 8.210 nan 0.000 0.513 426 G N 5.725 114.597 108.800 0.119 0.000 2.554 426 G HA2 0.649 4.543 3.960 -0.110 0.000 0.306 426 G HA3 0.649 4.543 3.960 -0.110 0.000 0.306 426 G C -1.920 173.125 174.900 0.242 0.000 1.320 426 G CA -0.457 44.730 45.100 0.145 0.000 0.800 426 G HN 0.556 nan 8.290 nan 0.000 0.481 427 Y N -1.784 118.565 120.300 0.082 0.000 2.689 427 Y HA 0.785 5.269 4.550 -0.110 0.000 0.333 427 Y C -1.418 174.435 175.900 -0.078 0.000 1.208 427 Y CA -2.213 55.861 58.100 -0.043 0.000 1.055 427 Y CB 0.997 39.364 38.460 -0.155 0.000 1.304 427 Y HN 1.103 nan 8.280 nan 0.000 0.455 428 Y N 0.012 120.148 120.300 -0.273 0.000 2.524 428 Y HA 0.775 5.259 4.550 -0.110 0.000 0.344 428 Y C -0.736 175.143 175.900 -0.035 0.000 1.012 428 Y CA -1.300 56.496 58.100 -0.507 0.000 1.068 428 Y CB 1.346 39.065 38.460 -1.235 0.000 1.249 428 Y HN 0.755 nan 8.280 nan 0.000 0.468 429 D N 0.125 120.632 120.400 0.179 0.000 2.529 429 D HA 0.140 4.713 4.640 -0.110 0.000 0.273 429 D C 0.627 177.033 176.300 0.176 0.000 1.197 429 D CA -0.419 53.683 54.000 0.170 0.000 1.070 429 D CB 0.571 41.533 40.800 0.269 0.000 1.134 429 D HN 0.639 nan 8.370 nan 0.000 0.590 430 E N -0.609 119.666 120.200 0.126 0.000 2.209 430 E HA -0.164 4.120 4.350 -0.110 0.000 0.196 430 E C 1.003 177.700 176.600 0.162 0.000 0.993 430 E CA 1.124 57.599 56.400 0.124 0.000 0.819 430 E CB -0.039 29.706 29.700 0.076 0.000 0.745 430 E HN 0.508 nan 8.360 nan 0.000 0.477 431 E N 0.094 120.414 120.200 0.200 0.000 2.479 431 E HA 0.019 4.303 4.350 -0.110 0.000 0.193 431 E C 0.052 176.744 176.600 0.154 0.000 1.049 431 E CA 0.019 56.538 56.400 0.198 0.000 0.870 431 E CB 0.260 30.127 29.700 0.278 0.000 0.944 431 E HN 0.030 nan 8.360 nan 0.000 0.492 432 K N -0.258 120.255 120.400 0.188 0.000 3.423 432 K HA -0.162 4.092 4.320 -0.110 0.000 0.306 432 K C -0.751 175.902 176.600 0.089 0.000 1.331 432 K CA 0.399 56.757 56.287 0.119 0.000 0.905 432 K CB -2.541 29.993 32.500 0.057 0.000 1.332 432 K HN 0.433 nan 8.250 nan 0.000 0.473 433 H N 0.079 119.231 119.070 0.137 0.000 2.803 433 H HA 0.192 4.681 4.556 -0.110 0.000 0.330 433 H C 0.417 175.752 175.328 0.012 0.000 1.057 433 H CA 0.264 56.358 56.048 0.078 0.000 1.458 433 H CB 0.225 29.980 29.762 -0.011 0.000 1.470 433 H HN -0.117 nan 8.280 nan 0.000 0.560 434 F N 2.610 122.540 119.950 -0.032 0.000 2.385 434 F HA 0.224 4.685 4.527 -0.109 0.000 0.336 434 F C -0.096 175.474 175.800 -0.383 0.000 1.100 434 F CA -0.347 57.607 58.000 -0.076 0.000 1.116 434 F CB 0.677 39.635 39.000 -0.071 0.000 1.166 434 F HN 0.333 nan 8.300 nan 0.000 0.511 435 F N 4.064 123.818 119.950 -0.327 0.000 2.477 435 F HA 0.452 4.913 4.527 -0.109 0.000 0.335 435 F C -0.461 175.153 175.800 -0.311 0.000 1.130 435 F CA -0.995 56.759 58.000 -0.409 0.000 0.948 435 F CB 1.141 39.646 39.000 -0.826 0.000 1.154 435 F HN 0.043 nan 8.300 nan 0.000 0.439 436 I N 4.701 125.200 120.570 -0.117 0.000 2.321 436 I HA 0.207 4.311 4.170 -0.110 0.000 0.291 436 I C 0.713 176.805 176.117 -0.041 0.000 0.998 436 I CA -0.225 60.969 61.300 -0.175 0.000 1.227 436 I CB 1.176 38.901 38.000 -0.458 0.000 1.368 436 I HN 0.451 nan 8.210 nan 0.000 0.466 437 V N 4.888 124.813 119.914 0.018 0.000 2.341 437 V HA 0.101 4.155 4.120 -0.110 0.000 0.240 437 V C 0.658 176.774 176.094 0.037 0.000 1.035 437 V CA 1.352 63.688 62.300 0.059 0.000 1.033 437 V CB -0.054 31.828 31.823 0.098 0.000 0.678 437 V HN 0.838 nan 8.190 nan 0.000 0.464 438 D N -2.396 118.027 120.400 0.039 0.000 2.804 438 D HA 0.231 4.805 4.640 -0.110 0.000 0.309 438 D C -1.085 175.251 176.300 0.060 0.000 1.311 438 D CA -0.679 53.348 54.000 0.045 0.000 0.765 438 D CB 1.260 42.085 40.800 0.042 0.000 1.293 438 D HN -0.010 nan 8.370 nan 0.000 0.434 439 R N 0.597 121.136 120.500 0.065 0.000 2.438 439 R HA 0.216 4.490 4.340 -0.110 0.000 0.287 439 R C 1.398 177.739 176.300 0.068 0.000 1.077 439 R CA -0.300 55.845 56.100 0.076 0.000 1.034 439 R CB 1.143 31.487 30.300 0.074 0.000 0.993 439 R HN 0.250 nan 8.270 nan 0.000 0.459 440 L N 2.962 124.231 121.223 0.076 0.000 2.043 440 L HA -0.218 4.056 4.340 -0.110 0.000 0.212 440 L C 2.122 179.028 176.870 0.059 0.000 1.075 440 L CA 2.276 57.157 54.840 0.069 0.000 0.752 440 L CB -0.547 41.558 42.059 0.077 0.000 0.891 440 L HN 0.662 nan 8.230 nan 0.000 0.432 441 K N -1.228 119.207 120.400 0.058 0.000 2.362 441 K HA 0.008 4.262 4.320 -0.110 0.000 0.200 441 K C 2.221 178.847 176.600 0.042 0.000 1.046 441 K CA 1.148 57.464 56.287 0.048 0.000 0.952 441 K CB -0.496 32.032 32.500 0.046 0.000 0.753 441 K HN 0.786 nan 8.250 nan 0.000 0.466 442 S N 0.379 116.106 115.700 0.045 0.000 2.501 442 S HA 0.239 4.643 4.470 -0.110 0.000 0.220 442 S C 0.616 175.239 174.600 0.039 0.000 0.997 442 S CA -0.070 58.153 58.200 0.038 0.000 0.919 442 S CB -0.250 62.972 63.200 0.037 0.000 0.778 442 S HN 0.313 nan 8.310 nan 0.000 0.523 443 L N 2.226 123.476 121.223 0.045 0.000 2.525 443 L HA 0.157 4.430 4.340 -0.110 0.000 0.278 443 L C -0.187 176.715 176.870 0.053 0.000 1.218 443 L CA 0.258 55.127 54.840 0.050 0.000 0.878 443 L CB 0.041 42.133 42.059 0.055 0.000 1.127 443 L HN 0.162 nan 8.230 nan 0.000 0.492 444 I N 3.983 124.589 120.570 0.059 0.000 2.315 444 I HA 0.124 4.228 4.170 -0.110 0.000 0.291 444 I C 0.255 176.440 176.117 0.113 0.000 1.006 444 I CA -0.268 61.075 61.300 0.072 0.000 1.265 444 I CB 0.723 38.756 38.000 0.055 0.000 1.387 444 I HN 0.513 nan 8.210 nan 0.000 0.475 445 K N 6.855 127.319 120.400 0.106 0.000 2.222 445 K HA 0.142 4.396 4.320 -0.110 0.000 0.243 445 K C -0.892 175.797 176.600 0.148 0.000 1.160 445 K CA -0.414 55.939 56.287 0.110 0.000 1.090 445 K CB 0.074 32.610 32.500 0.060 0.000 1.694 445 K HN 0.388 nan 8.250 nan 0.000 0.361 446 Y N 3.986 124.340 120.300 0.090 0.000 2.425 446 Y HA 0.031 4.515 4.550 -0.110 0.000 0.347 446 Y C 0.410 176.418 175.900 0.181 0.000 0.976 446 Y CA -0.160 58.005 58.100 0.108 0.000 1.190 446 Y CB -0.049 38.458 38.460 0.080 0.000 1.136 446 Y HN 0.496 nan 8.280 nan 0.000 0.517 447 K N 2.588 122.749 120.400 -0.397 0.000 1.824 447 K HA -0.292 3.962 4.320 -0.110 0.000 0.120 447 K C 1.056 177.563 176.600 -0.154 0.000 1.268 447 K CA 1.536 57.638 56.287 -0.309 0.000 0.420 447 K CB -1.490 30.762 32.500 -0.414 0.000 0.586 447 K HN 0.819 nan 8.250 nan 0.000 0.907 448 G N 0.059 108.724 108.800 -0.226 0.000 3.141 448 G HA2 0.172 4.066 3.960 -0.110 0.000 0.218 448 G HA3 0.172 4.066 3.960 -0.110 0.000 0.218 448 G C -0.165 174.597 174.900 -0.230 0.000 1.170 448 G CA 0.083 45.042 45.100 -0.235 0.000 0.769 448 G HN 0.254 nan 8.290 nan 0.000 0.546 449 Y N -0.086 120.211 120.300 -0.006 0.000 2.316 449 Y HA 0.463 4.947 4.550 -0.110 0.000 0.324 449 Y C 0.734 176.662 175.900 0.047 0.000 1.267 449 Y CA -0.395 57.730 58.100 0.042 0.000 1.311 449 Y CB 1.138 39.668 38.460 0.118 0.000 1.267 449 Y HN -0.031 nan 8.280 nan 0.000 0.516 450 Q N 1.473 121.401 119.800 0.214 0.000 2.558 450 Q HA 0.384 4.658 4.340 -0.110 0.000 0.252 450 Q C -1.509 174.560 176.000 0.116 0.000 1.015 450 Q CA -0.511 55.371 55.803 0.132 0.000 0.720 450 Q CB 1.522 30.308 28.738 0.080 0.000 1.215 450 Q HN 0.388 nan 8.270 nan 0.000 0.500 451 V N 3.856 123.835 119.914 0.109 0.000 2.432 451 V HA 0.258 4.312 4.120 -0.110 0.000 0.271 451 V C -2.177 173.938 176.094 0.035 0.000 1.046 451 V CA -1.832 60.501 62.300 0.055 0.000 0.945 451 V CB 0.727 32.563 31.823 0.022 0.000 0.992 451 V HN 0.514 nan 8.190 nan 0.000 0.471 452 P HA 0.268 nan 4.420 nan 0.000 0.282 452 P C -2.195 175.111 177.300 0.009 0.000 1.274 452 P CA -1.779 61.335 63.100 0.025 0.000 0.770 452 P CB 0.719 32.436 31.700 0.029 0.000 0.867 453 P HA -0.229 nan 4.420 nan 0.000 0.216 453 P C 1.273 178.573 177.300 -0.001 0.000 1.150 453 P CA 1.663 64.763 63.100 -0.000 0.000 0.843 453 P CB -0.275 31.428 31.700 0.005 0.000 0.787 454 A N -0.205 122.620 122.820 0.007 0.000 2.019 454 A HA -0.228 4.026 4.320 -0.110 0.000 0.219 454 A C 2.121 179.706 177.584 0.002 0.000 1.164 454 A CA 1.560 53.600 52.037 0.005 0.000 0.644 454 A CB -1.067 17.940 19.000 0.011 0.000 0.805 454 A HN 0.213 nan 8.150 nan 0.000 0.449 455 E N -0.471 119.728 120.200 -0.000 0.000 2.107 455 E HA -0.070 4.214 4.350 -0.110 0.000 0.191 455 E C 1.851 178.439 176.600 -0.020 0.000 0.982 455 E CA 0.893 57.288 56.400 -0.008 0.000 0.809 455 E CB -0.172 29.522 29.700 -0.011 0.000 0.756 455 E HN 0.626 nan 8.360 nan 0.000 0.459 456 L N 0.681 121.888 121.223 -0.026 0.000 2.131 456 L HA -0.130 4.144 4.340 -0.110 0.000 0.206 456 L C 2.192 179.056 176.870 -0.010 0.000 1.087 456 L CA 0.945 55.765 54.840 -0.034 0.000 0.767 456 L CB -0.117 41.913 42.059 -0.048 0.000 0.917 456 L HN 0.079 nan 8.230 nan 0.000 0.441 457 E N -0.639 119.559 120.200 -0.004 0.000 2.085 457 E HA -0.252 4.032 4.350 -0.110 0.000 0.194 457 E C 2.311 178.922 176.600 0.018 0.000 0.994 457 E CA 1.547 57.951 56.400 0.006 0.000 0.801 457 E CB -0.095 29.604 29.700 -0.002 0.000 0.743 457 E HN 0.284 nan 8.360 nan 0.000 0.453 458 S N 0.010 115.717 115.700 0.011 0.000 2.368 458 S HA -0.143 4.261 4.470 -0.110 0.000 0.225 458 S C 2.094 176.724 174.600 0.049 0.000 1.030 458 S CA 1.077 59.288 58.200 0.018 0.000 0.999 458 S CB -0.160 63.044 63.200 0.006 0.000 0.844 458 S HN 0.095 nan 8.310 nan 0.000 0.459 459 V N 2.053 121.992 119.914 0.042 0.000 2.295 459 V HA -0.153 3.901 4.120 -0.110 0.000 0.246 459 V C 2.444 178.675 176.094 0.228 0.000 1.049 459 V CA 1.956 64.299 62.300 0.073 0.000 1.024 459 V CB -0.725 31.069 31.823 -0.049 0.000 0.648 459 V HN 0.475 nan 8.190 nan 0.000 0.447 460 L N -0.729 120.604 121.223 0.183 0.000 2.046 460 L HA -0.180 4.094 4.340 -0.110 0.000 0.208 460 L C 2.296 179.282 176.870 0.193 0.000 1.077 460 L CA 1.510 56.494 54.840 0.240 0.000 0.747 460 L CB -0.521 41.612 42.059 0.123 0.000 0.896 460 L HN 0.286 nan 8.230 nan 0.000 0.432 461 L N -0.794 120.497 121.223 0.114 0.000 2.456 461 L HA -0.168 4.106 4.340 -0.110 0.000 0.224 461 L C 2.296 179.220 176.870 0.090 0.000 1.148 461 L CA 0.713 55.595 54.840 0.070 0.000 0.825 461 L CB -0.367 41.704 42.059 0.019 0.000 0.937 461 L HN 0.361 nan 8.230 nan 0.000 0.450 462 Q N -1.598 118.283 119.800 0.136 0.000 2.432 462 Q HA -0.024 4.250 4.340 -0.110 0.000 0.205 462 Q C 0.632 176.683 176.000 0.087 0.000 0.945 462 Q CA 0.060 55.935 55.803 0.119 0.000 0.924 462 Q CB 0.208 29.033 28.738 0.145 0.000 1.016 462 Q HN 0.381 nan 8.270 nan 0.000 0.503 463 H N 1.957 121.026 119.070 -0.002 0.000 2.767 463 H HA 0.037 4.527 4.556 -0.110 0.000 0.316 463 H C -1.711 173.562 175.328 -0.092 0.000 1.059 463 H CA -1.822 54.108 56.048 -0.197 0.000 1.461 463 H CB 1.390 30.886 29.762 -0.445 0.000 1.475 463 H HN 0.007 nan 8.280 nan 0.000 0.531 464 P HA -0.062 nan 4.420 nan 0.000 0.225 464 P C 0.792 178.179 177.300 0.145 0.000 1.148 464 P CA 0.654 63.750 63.100 -0.007 0.000 0.779 464 P CB 0.476 32.114 31.700 -0.102 0.000 0.780 465 S N -0.736 115.183 115.700 0.364 0.000 2.575 465 S HA 0.191 4.595 4.470 -0.110 0.000 0.215 465 S C 0.958 175.649 174.600 0.151 0.000 0.966 465 S CA -0.079 58.248 58.200 0.211 0.000 0.911 465 S CB -0.146 63.143 63.200 0.147 0.000 0.780 465 S HN 0.128 nan 8.310 nan 0.000 0.514 466 I N 1.451 122.129 120.570 0.180 0.000 2.339 466 I HA 0.254 4.358 4.170 -0.110 0.000 0.290 466 I C 0.510 176.744 176.117 0.195 0.000 0.994 466 I CA -0.424 60.968 61.300 0.153 0.000 1.191 466 I CB 1.387 39.449 38.000 0.104 0.000 1.343 466 I HN 0.103 nan 8.210 nan 0.000 0.458 467 F N 4.847 124.844 119.950 0.078 0.000 2.219 467 F HA 0.149 4.610 4.527 -0.110 0.000 0.294 467 F C 0.583 176.428 175.800 0.076 0.000 1.086 467 F CA 0.976 59.022 58.000 0.076 0.000 1.330 467 F CB 0.357 39.397 39.000 0.068 0.000 1.047 467 F HN 0.407 nan 8.300 nan 0.000 0.495 468 D N -0.542 119.862 120.400 0.008 0.000 2.609 468 D HA 0.622 5.196 4.640 -0.110 0.000 0.239 468 D C -1.677 174.640 176.300 0.028 0.000 1.229 468 D CA -0.105 53.842 54.000 -0.088 0.000 0.808 468 D CB 2.130 42.898 40.800 -0.052 0.000 1.448 468 D HN 0.267 nan 8.370 nan 0.000 0.433 469 A N 0.238 123.059 122.820 0.002 0.000 2.604 469 A HA 0.819 5.073 4.320 -0.110 0.000 0.295 469 A C -0.811 176.773 177.584 0.001 0.000 1.067 469 A CA -0.146 51.898 52.037 0.013 0.000 0.683 469 A CB 1.799 20.811 19.000 0.019 0.000 1.281 469 A HN 0.615 nan 8.150 nan 0.000 0.407 470 G N -0.450 108.348 108.800 -0.004 0.000 2.667 470 G HA2 0.639 4.532 3.960 -0.110 0.000 0.298 470 G HA3 0.639 4.532 3.960 -0.110 0.000 0.298 470 G C -1.691 173.199 174.900 -0.017 0.000 1.377 470 G CA -0.489 44.607 45.100 -0.006 0.000 0.964 470 G HN 1.169 nan 8.290 nan 0.000 0.493 471 V N 0.407 120.313 119.914 -0.014 0.000 2.604 471 V HA 0.915 4.969 4.120 -0.110 0.000 0.305 471 V C 0.273 176.359 176.094 -0.013 0.000 1.043 471 V CA -0.075 62.212 62.300 -0.021 0.000 0.888 471 V CB 1.259 33.068 31.823 -0.024 0.000 0.995 471 V HN 1.395 nan 8.190 nan 0.000 0.429 472 A N 2.884 125.694 122.820 -0.017 0.000 2.568 472 A HA 0.941 5.195 4.320 -0.110 0.000 0.291 472 A C -0.205 177.375 177.584 -0.006 0.000 1.159 472 A CA -0.204 51.830 52.037 -0.006 0.000 0.679 472 A CB 1.591 20.590 19.000 -0.002 0.000 1.285 472 A HN 1.163 nan 8.150 nan 0.000 0.428 473 G N -0.487 108.318 108.800 0.007 0.000 2.348 473 G HA2 0.544 4.438 3.960 -0.110 0.000 0.312 473 G HA3 0.544 4.438 3.960 -0.110 0.000 0.312 473 G C -0.877 174.032 174.900 0.015 0.000 1.126 473 G CA -0.264 44.846 45.100 0.017 0.000 0.865 473 G HN 0.857 nan 8.290 nan 0.000 0.474 474 V N 4.635 124.559 119.914 0.016 0.000 2.394 474 V HA 0.271 4.325 4.120 -0.110 0.000 0.282 474 V C -1.869 174.242 176.094 0.029 0.000 1.031 474 V CA -1.525 60.784 62.300 0.015 0.000 0.881 474 V CB 1.875 33.701 31.823 0.005 0.000 0.982 474 V HN 0.581 nan 8.190 nan 0.000 0.451 475 P HA 0.191 nan 4.420 nan 0.000 0.266 475 P C -1.025 176.295 177.300 0.033 0.000 1.195 475 P CA 0.133 63.251 63.100 0.029 0.000 0.768 475 P CB 0.433 32.145 31.700 0.020 0.000 0.838 476 D N 2.495 122.919 120.400 0.039 0.000 2.890 476 D HA 0.276 4.850 4.640 -0.110 0.000 0.233 476 D C -1.985 174.333 176.300 0.029 0.000 1.306 476 D CA -1.904 52.121 54.000 0.042 0.000 0.929 476 D CB 1.137 41.980 40.800 0.070 0.000 1.512 476 D HN 0.002 nan 8.370 nan 0.000 0.568 477 P HA -0.155 nan 4.420 nan 0.000 0.216 477 P C 1.160 178.463 177.300 0.005 0.000 1.150 477 P CA 0.594 63.700 63.100 0.011 0.000 0.843 477 P CB 0.375 32.081 31.700 0.010 0.000 0.787 478 V N -0.808 119.111 119.914 0.008 0.000 2.426 478 V HA 0.023 4.077 4.120 -0.110 0.000 0.242 478 V C 2.116 178.192 176.094 -0.030 0.000 1.036 478 V CA 1.960 64.256 62.300 -0.006 0.000 1.044 478 V CB -1.156 30.669 31.823 0.004 0.000 0.688 478 V HN 0.053 nan 8.190 nan 0.000 0.462 479 A N -1.577 121.233 122.820 -0.017 0.000 2.348 479 A HA 0.517 4.771 4.320 -0.110 0.000 0.224 479 A C 1.807 179.365 177.584 -0.043 0.000 1.227 479 A CA 1.259 53.243 52.037 -0.087 0.000 0.885 479 A CB 0.069 19.031 19.000 -0.063 0.000 0.933 479 A HN 0.903 nan 8.150 nan 0.000 0.506 480 G N -0.400 108.403 108.800 0.004 0.000 4.890 480 G HA2 -0.236 3.658 3.960 -0.110 0.000 0.221 480 G HA3 -0.236 3.658 3.960 -0.110 0.000 0.221 480 G C 0.026 174.959 174.900 0.054 0.000 1.472 480 G CA 0.302 45.413 45.100 0.019 0.000 0.962 480 G HN 0.591 nan 8.290 nan 0.000 0.671 481 E N -0.033 120.226 120.200 0.099 0.000 2.314 481 E HA 0.648 4.932 4.350 -0.110 0.000 0.272 481 E C -0.942 175.777 176.600 0.198 0.000 0.884 481 E CA -0.721 55.749 56.400 0.116 0.000 0.753 481 E CB 2.307 32.064 29.700 0.095 0.000 1.213 481 E HN 0.376 nan 8.360 nan 0.000 0.432 482 L N 2.809 124.105 121.223 0.122 0.000 2.322 482 L HA 0.459 4.733 4.340 -0.110 0.000 0.281 482 L C -2.439 174.423 176.870 -0.014 0.000 1.014 482 L CA -2.418 52.461 54.840 0.065 0.000 0.815 482 L CB 1.395 43.474 42.059 0.034 0.000 1.247 482 L HN 0.190 nan 8.230 nan 0.000 0.421 483 P HA 0.138 nan 4.420 nan 0.000 0.267 483 P C -0.240 177.011 177.300 -0.080 0.000 1.209 483 P CA 0.040 63.091 63.100 -0.081 0.000 0.763 483 P CB 0.907 32.531 31.700 -0.127 0.000 0.816 484 G N 1.545 110.309 108.800 -0.060 0.000 2.605 484 G HA2 0.736 4.630 3.960 -0.110 0.000 0.296 484 G HA3 0.736 4.630 3.960 -0.110 0.000 0.296 484 G C -1.776 173.083 174.900 -0.069 0.000 1.304 484 G CA -0.793 44.267 45.100 -0.067 0.000 0.941 484 G HN 0.548 nan 8.290 nan 0.000 0.475 485 A N -0.482 122.282 122.820 -0.092 0.000 2.475 485 A HA 0.796 5.050 4.320 -0.110 0.000 0.301 485 A C -0.473 177.033 177.584 -0.131 0.000 1.059 485 A CA -0.452 51.529 52.037 -0.094 0.000 0.710 485 A CB 1.813 20.760 19.000 -0.088 0.000 1.288 485 A HN 2.102 nan 8.150 nan 0.000 0.408 486 V N 0.238 120.094 119.914 -0.096 0.000 2.435 486 V HA 0.864 4.918 4.120 -0.110 0.000 0.290 486 V C -0.654 175.398 176.094 -0.070 0.000 1.030 486 V CA -0.577 61.660 62.300 -0.104 0.000 0.881 486 V CB 1.000 32.794 31.823 -0.049 0.000 0.983 486 V HN 0.715 nan 8.190 nan 0.000 0.445 487 V N 5.024 124.886 119.914 -0.088 0.000 2.656 487 V HA 0.513 4.567 4.120 -0.110 0.000 0.307 487 V C -0.188 176.007 176.094 0.168 0.000 1.051 487 V CA -0.568 61.751 62.300 0.033 0.000 0.893 487 V CB 2.115 33.949 31.823 0.019 0.000 0.999 487 V HN 0.833 nan 8.190 nan 0.000 0.426 488 V N 6.082 126.113 119.914 0.195 0.000 2.350 488 V HA 0.415 4.469 4.120 -0.110 0.000 0.276 488 V C 0.062 176.311 176.094 0.259 0.000 1.028 488 V CA -0.446 61.999 62.300 0.241 0.000 0.860 488 V CB 1.291 33.292 31.823 0.297 0.000 0.990 488 V HN 0.623 nan 8.190 nan 0.000 0.453 489 L N 3.880 125.228 121.223 0.208 0.000 2.417 489 L HA 0.340 4.614 4.340 -0.110 0.000 0.268 489 L C 0.889 177.833 176.870 0.123 0.000 1.158 489 L CA -0.352 54.574 54.840 0.143 0.000 0.819 489 L CB 0.466 42.548 42.059 0.037 0.000 1.112 489 L HN 0.544 nan 8.230 nan 0.000 0.458 490 E N 1.755 122.036 120.200 0.134 0.000 2.413 490 E HA 0.061 4.345 4.350 -0.110 0.000 0.263 490 E C 0.244 176.854 176.600 0.017 0.000 1.015 490 E CA 0.047 56.505 56.400 0.096 0.000 0.916 490 E CB 0.711 30.486 29.700 0.125 0.000 0.947 490 E HN 0.730 nan 8.360 nan 0.000 0.440 491 S N 0.935 116.616 115.700 -0.031 0.000 2.575 491 S HA 0.275 4.678 4.470 -0.110 0.000 0.295 491 S C 1.291 175.880 174.600 -0.018 0.000 1.267 491 S CA 0.500 58.677 58.200 -0.039 0.000 1.074 491 S CB -0.068 63.097 63.200 -0.059 0.000 0.829 491 S HN 0.646 nan 8.310 nan 0.000 0.497 492 G N 2.166 110.953 108.800 -0.023 0.000 2.225 492 G HA2 -0.190 3.704 3.960 -0.110 0.000 0.254 492 G HA3 -0.190 3.704 3.960 -0.110 0.000 0.254 492 G C 0.226 175.115 174.900 -0.018 0.000 0.988 492 G CA 0.551 45.640 45.100 -0.019 0.000 0.625 492 G HN 0.764 nan 8.290 nan 0.000 0.527 493 K N 0.399 120.790 120.400 -0.014 0.000 2.098 493 K HA 0.582 4.835 4.320 -0.110 0.000 0.258 493 K C -0.527 176.042 176.600 -0.052 0.000 0.973 493 K CA -0.749 55.529 56.287 -0.015 0.000 0.898 493 K CB 1.778 34.289 32.500 0.018 0.000 1.057 493 K HN 0.252 nan 8.250 nan 0.000 0.447 494 N N 1.335 119.992 118.700 -0.071 0.000 2.225 494 N HA 0.448 5.122 4.740 -0.110 0.000 0.298 494 N C -1.525 173.901 175.510 -0.140 0.000 1.076 494 N CA -0.429 52.537 53.050 -0.141 0.000 0.792 494 N CB 1.402 39.803 38.487 -0.145 0.000 1.498 494 N HN 0.418 nan 8.380 nan 0.000 0.474 495 M N 1.238 120.703 119.600 -0.226 0.000 2.457 495 M HA 0.345 4.758 4.480 -0.110 0.000 0.300 495 M C -0.130 176.044 176.300 -0.210 0.000 1.141 495 M CA -0.934 54.277 55.300 -0.149 0.000 0.901 495 M CB 2.133 34.687 32.600 -0.077 0.000 1.687 495 M HN 0.673 nan 8.290 nan 0.000 0.449 496 T N -2.697 111.828 114.554 -0.048 0.000 2.788 496 T HA 0.173 4.457 4.350 -0.110 0.000 0.287 496 T C 0.923 175.803 174.700 0.299 0.000 1.007 496 T CA -0.439 61.693 62.100 0.052 0.000 1.005 496 T CB 1.235 70.131 68.868 0.046 0.000 1.012 496 T HN 0.875 nan 8.240 nan 0.000 0.530 497 E N 0.425 120.849 120.200 0.373 0.000 2.085 497 E HA -0.236 4.048 4.350 -0.110 0.000 0.194 497 E C 2.073 178.749 176.600 0.127 0.000 0.994 497 E CA 1.278 57.827 56.400 0.247 0.000 0.801 497 E CB -0.127 29.659 29.700 0.142 0.000 0.743 497 E HN 0.737 nan 8.360 nan 0.000 0.453 498 K N 0.351 120.811 120.400 0.100 0.000 2.057 498 K HA -0.207 4.046 4.320 -0.110 0.000 0.207 498 K C 2.028 178.673 176.600 0.074 0.000 1.049 498 K CA 1.753 58.080 56.287 0.066 0.000 0.931 498 K CB 0.002 32.532 32.500 0.050 0.000 0.714 498 K HN 0.185 nan 8.250 nan 0.000 0.440 499 E N -0.116 120.135 120.200 0.085 0.000 2.077 499 E HA -0.175 4.109 4.350 -0.110 0.000 0.193 499 E C 1.952 178.616 176.600 0.107 0.000 0.989 499 E CA 1.432 57.881 56.400 0.081 0.000 0.800 499 E CB 0.085 29.814 29.700 0.048 0.000 0.746 499 E HN 0.097 nan 8.360 nan 0.000 0.452 500 V N 0.974 120.958 119.914 0.116 0.000 2.307 500 V HA -0.278 3.776 4.120 -0.110 0.000 0.245 500 V C 2.275 178.441 176.094 0.120 0.000 1.045 500 V CA 1.687 64.063 62.300 0.127 0.000 1.024 500 V CB -0.397 31.490 31.823 0.106 0.000 0.651 500 V HN 0.300 nan 8.190 nan 0.000 0.449 501 M N -0.172 119.466 119.600 0.062 0.000 2.080 501 M HA -0.216 4.197 4.480 -0.110 0.000 0.260 501 M C 1.988 178.299 176.300 0.018 0.000 1.068 501 M CA 2.016 57.326 55.300 0.016 0.000 1.109 501 M CB -0.617 31.983 32.600 -0.001 0.000 1.342 501 M HN 0.318 nan 8.290 nan 0.000 0.405 502 D N -0.681 119.751 120.400 0.053 0.000 2.144 502 D HA -0.166 4.408 4.640 -0.110 0.000 0.200 502 D C 1.686 178.031 176.300 0.075 0.000 0.978 502 D CA 1.131 55.162 54.000 0.051 0.000 0.833 502 D CB -0.464 40.376 40.800 0.066 0.000 0.961 502 D HN 0.393 nan 8.370 nan 0.000 0.470 503 Y N 1.729 122.046 120.300 0.029 0.000 2.128 503 Y HA -0.244 4.240 4.550 -0.110 0.000 0.284 503 Y C 2.127 178.049 175.900 0.036 0.000 1.154 503 Y CA 1.239 59.374 58.100 0.058 0.000 1.149 503 Y CB -0.587 37.938 38.460 0.108 0.000 0.976 503 Y HN -0.189 nan 8.280 nan 0.000 0.505 504 V N 0.808 120.551 119.914 -0.286 0.000 2.343 504 V HA -0.298 3.756 4.120 -0.110 0.000 0.247 504 V C 2.757 178.694 176.094 -0.261 0.000 1.051 504 V CA 1.874 63.951 62.300 -0.372 0.000 1.036 504 V CB -1.610 30.113 31.823 -0.167 0.000 0.654 504 V HN 0.600 nan 8.190 nan 0.000 0.451 505 A N 0.500 123.226 122.820 -0.156 0.000 2.024 505 A HA -0.215 4.039 4.320 -0.110 0.000 0.220 505 A C 2.485 180.000 177.584 -0.115 0.000 1.164 505 A CA 2.150 54.115 52.037 -0.120 0.000 0.643 505 A CB -0.649 18.305 19.000 -0.076 0.000 0.806 505 A HN 0.703 nan 8.150 nan 0.000 0.451 506 S N -1.647 113.979 115.700 -0.124 0.000 2.489 506 S HA -0.053 4.351 4.470 -0.110 0.000 0.228 506 S C 1.534 176.061 174.600 -0.122 0.000 0.995 506 S CA 1.041 59.187 58.200 -0.091 0.000 0.934 506 S CB -0.063 63.115 63.200 -0.037 0.000 0.771 506 S HN 0.565 nan 8.310 nan 0.000 0.522 507 Q N 0.580 120.260 119.800 -0.200 0.000 2.246 507 Q HA 0.349 4.623 4.340 -0.110 0.000 0.222 507 Q C 0.461 176.373 176.000 -0.147 0.000 0.851 507 Q CA 0.273 55.964 55.803 -0.187 0.000 0.945 507 Q CB 1.466 30.021 28.738 -0.304 0.000 1.122 507 Q HN 0.666 nan 8.270 nan 0.000 0.508 508 V N -2.065 117.761 119.914 -0.147 0.000 3.102 508 V HA 0.713 4.767 4.120 -0.110 0.000 0.312 508 V C 0.213 176.235 176.094 -0.120 0.000 1.135 508 V CA -1.026 61.196 62.300 -0.130 0.000 1.022 508 V CB 1.634 33.370 31.823 -0.146 0.000 1.056 508 V HN 0.168 nan 8.190 nan 0.000 0.436 509 S N 1.342 116.970 115.700 -0.120 0.000 2.580 509 S HA 0.044 4.448 4.470 -0.110 0.000 0.266 509 S C 1.047 175.553 174.600 -0.157 0.000 1.354 509 S CA 0.637 58.763 58.200 -0.124 0.000 1.008 509 S CB 0.088 63.208 63.200 -0.133 0.000 0.898 509 S HN 1.044 nan 8.310 nan 0.000 0.555 510 N N 1.446 120.062 118.700 -0.140 0.000 2.069 510 N HA -0.194 4.480 4.740 -0.110 0.000 0.191 510 N C 1.930 177.294 175.510 -0.244 0.000 1.031 510 N CA 1.676 54.640 53.050 -0.143 0.000 0.852 510 N CB -0.858 37.588 38.487 -0.068 0.000 1.018 510 N HN 0.838 nan 8.380 nan 0.000 0.423 511 A N 0.884 123.482 122.820 -0.371 0.000 1.978 511 A HA -0.127 4.127 4.320 -0.110 0.000 0.220 511 A C 2.013 179.301 177.584 -0.493 0.000 1.170 511 A CA 1.336 53.033 52.037 -0.567 0.000 0.636 511 A CB -0.266 17.974 19.000 -1.267 0.000 0.810 511 A HN 0.370 nan 8.150 nan 0.000 0.448 512 K N -0.498 119.693 120.400 -0.348 0.000 2.404 512 K HA 0.094 4.348 4.320 -0.110 0.000 0.194 512 K C 0.161 176.611 176.600 -0.250 0.000 1.023 512 K CA -0.268 55.861 56.287 -0.263 0.000 1.094 512 K CB 0.205 32.594 32.500 -0.186 0.000 0.841 512 K HN 0.404 nan 8.250 nan 0.000 0.523 513 R N 1.091 121.422 120.500 -0.281 0.000 2.698 513 R HA 0.042 4.316 4.340 -0.110 0.000 0.266 513 R C 0.274 176.439 176.300 -0.226 0.000 1.026 513 R CA 0.036 56.001 56.100 -0.225 0.000 1.102 513 R CB 0.330 30.509 30.300 -0.202 0.000 0.978 513 R HN 0.086 nan 8.270 nan 0.000 0.436 514 L N 4.511 125.640 121.223 -0.156 0.000 2.511 514 L HA 0.089 4.363 4.340 -0.110 0.000 0.239 514 L C 1.552 178.351 176.870 -0.117 0.000 1.400 514 L CA 0.215 54.978 54.840 -0.129 0.000 1.226 514 L CB -0.361 41.641 42.059 -0.096 0.000 1.475 514 L HN 0.469 nan 8.230 nan 0.000 0.428 515 R N 0.696 121.105 120.500 -0.151 0.000 2.241 515 R HA -0.083 4.191 4.340 -0.110 0.000 0.224 515 R C 2.044 178.306 176.300 -0.063 0.000 1.101 515 R CA 1.025 57.060 56.100 -0.108 0.000 0.995 515 R CB -0.048 30.169 30.300 -0.138 0.000 0.870 515 R HN 0.626 nan 8.270 nan 0.000 0.463 516 G N 0.052 108.811 108.800 -0.068 0.000 2.920 516 G HA2 0.277 4.170 3.960 -0.110 0.000 0.208 516 G HA3 0.277 4.170 3.960 -0.110 0.000 0.208 516 G C 0.474 175.344 174.900 -0.050 0.000 1.159 516 G CA 0.367 45.441 45.100 -0.043 0.000 0.784 516 G HN 0.533 nan 8.290 nan 0.000 0.535 517 G N -1.660 107.103 108.800 -0.063 0.000 2.710 517 G HA2 0.080 3.974 3.960 -0.110 0.000 0.668 517 G HA3 0.080 3.974 3.960 -0.110 0.000 0.668 517 G C -0.900 173.933 174.900 -0.111 0.000 1.320 517 G CA -0.448 44.610 45.100 -0.070 0.000 0.860 517 G HN 0.883 nan 8.290 nan 0.000 0.538 518 V N 1.336 121.156 119.914 -0.157 0.000 2.638 518 V HA 0.805 4.858 4.120 -0.110 0.000 0.306 518 V C -0.096 175.748 176.094 -0.417 0.000 1.052 518 V CA -1.077 61.041 62.300 -0.303 0.000 0.885 518 V CB 1.859 33.459 31.823 -0.372 0.000 0.999 518 V HN 0.869 nan 8.190 nan 0.000 0.424 519 R N 2.796 123.035 120.500 -0.435 0.000 2.637 519 R HA 0.627 4.901 4.340 -0.110 0.000 0.291 519 R C -1.422 174.585 176.300 -0.489 0.000 0.963 519 R CA -0.533 55.353 56.100 -0.357 0.000 0.901 519 R CB 2.012 32.229 30.300 -0.137 0.000 1.160 519 R HN 0.534 nan 8.270 nan 0.000 0.457 520 F N 1.637 121.594 119.950 0.012 0.000 2.420 520 F HA 0.490 4.951 4.527 -0.110 0.000 0.342 520 F C 0.709 176.521 175.800 0.020 0.000 1.113 520 F CA -0.732 57.278 58.000 0.016 0.000 1.059 520 F CB 1.546 40.553 39.000 0.010 0.000 1.128 520 F HN 0.177 nan 8.300 nan 0.000 0.475 521 V N -1.233 118.794 119.914 0.188 0.000 3.181 521 V HA 0.530 4.584 4.120 -0.110 0.000 0.308 521 V C -0.244 175.920 176.094 0.117 0.000 1.214 521 V CA -0.874 61.498 62.300 0.119 0.000 1.053 521 V CB 2.087 33.954 31.823 0.074 0.000 1.069 521 V HN 0.566 nan 8.190 nan 0.000 0.441 522 D N 0.222 120.672 120.400 0.085 0.000 2.234 522 D HA 0.150 4.724 4.640 -0.110 0.000 0.205 522 D C 0.416 176.771 176.300 0.091 0.000 0.962 522 D CA 1.286 55.330 54.000 0.073 0.000 0.855 522 D CB 0.680 41.508 40.800 0.046 0.000 0.951 522 D HN 0.804 nan 8.370 nan 0.000 0.500 523 E N 0.063 120.318 120.200 0.092 0.000 2.304 523 E HA 0.281 4.565 4.350 -0.110 0.000 0.277 523 E C -1.380 175.271 176.600 0.085 0.000 0.898 523 E CA -0.458 56.003 56.400 0.102 0.000 0.764 523 E CB 2.710 32.459 29.700 0.081 0.000 1.216 523 E HN -0.305 nan 8.360 nan 0.000 0.419 524 V N 5.091 125.060 119.914 0.091 0.000 2.455 524 V HA 0.214 4.268 4.120 -0.110 0.000 0.273 524 V C -2.100 174.023 176.094 0.047 0.000 1.045 524 V CA -1.422 60.913 62.300 0.059 0.000 0.976 524 V CB 0.684 32.536 31.823 0.049 0.000 0.993 524 V HN 0.611 nan 8.190 nan 0.000 0.475 525 P HA 0.273 nan 4.420 nan 0.000 0.265 525 P C -0.566 176.749 177.300 0.025 0.000 1.222 525 P CA 0.163 63.280 63.100 0.028 0.000 0.767 525 P CB 0.278 31.989 31.700 0.020 0.000 0.801 526 K N 1.625 122.042 120.400 0.027 0.000 2.512 526 K HA 0.634 4.888 4.320 -0.110 0.000 0.263 526 K C 0.415 177.029 176.600 0.023 0.000 0.966 526 K CA -0.937 55.364 56.287 0.023 0.000 0.851 526 K CB 2.562 35.076 32.500 0.023 0.000 1.395 526 K HN 0.398 nan 8.250 nan 0.000 0.440 527 G N 0.497 109.309 108.800 0.021 0.000 2.563 527 G HA2 0.190 4.084 3.960 -0.110 0.000 0.283 527 G HA3 0.190 4.084 3.960 -0.110 0.000 0.283 527 G C 0.863 175.777 174.900 0.023 0.000 1.309 527 G CA -0.569 44.545 45.100 0.023 0.000 1.022 527 G HN 0.519 nan 8.290 nan 0.000 0.501 528 L N -0.398 120.846 121.223 0.036 0.000 2.265 528 L HA -0.018 4.256 4.340 -0.110 0.000 0.215 528 L C 2.356 179.210 176.870 -0.026 0.000 1.117 528 L CA 1.673 56.541 54.840 0.045 0.000 0.782 528 L CB -0.495 41.656 42.059 0.154 0.000 0.914 528 L HN 0.665 nan 8.230 nan 0.000 0.441 529 T N -4.416 110.093 114.554 -0.075 0.000 3.228 529 T HA 0.467 4.751 4.350 -0.110 0.000 0.278 529 T C 1.094 175.796 174.700 0.002 0.000 1.014 529 T CA 0.239 62.298 62.100 -0.068 0.000 0.904 529 T CB 0.930 69.682 68.868 -0.194 0.000 1.110 529 T HN 0.379 nan 8.240 nan 0.000 0.541 530 G N 1.654 110.455 108.800 0.000 0.000 2.176 530 G HA2 -0.209 3.685 3.960 -0.110 0.000 0.232 530 G HA3 -0.209 3.685 3.960 -0.110 0.000 0.232 530 G C -0.059 174.849 174.900 0.013 0.000 0.986 530 G CA -0.472 44.633 45.100 0.009 0.000 0.643 530 G HN 0.614 nan 8.290 nan 0.000 0.522 531 K N 0.895 121.305 120.400 0.016 0.000 2.298 531 K HA 0.397 4.651 4.320 -0.110 0.000 0.280 531 K C 0.842 177.455 176.600 0.021 0.000 1.032 531 K CA -0.635 55.666 56.287 0.023 0.000 0.958 531 K CB 1.028 33.548 32.500 0.034 0.000 0.978 531 K HN 0.106 nan 8.250 nan 0.000 0.472 532 I N 2.571 123.152 120.570 0.019 0.000 2.618 532 I HA -0.095 4.009 4.170 -0.110 0.000 0.284 532 I C 0.656 176.783 176.117 0.017 0.000 1.146 532 I CA 0.232 61.541 61.300 0.016 0.000 1.425 532 I CB 0.136 38.143 38.000 0.012 0.000 1.383 532 I HN 0.585 nan 8.210 nan 0.000 0.562 533 D N 5.827 126.236 120.400 0.015 0.000 2.483 533 D HA 0.171 4.745 4.640 -0.110 0.000 0.220 533 D C 1.301 177.607 176.300 0.010 0.000 1.173 533 D CA -0.107 53.901 54.000 0.012 0.000 0.964 533 D CB 0.871 41.677 40.800 0.011 0.000 1.046 533 D HN 0.738 nan 8.370 nan 0.000 0.517 534 G N 3.610 112.417 108.800 0.011 0.000 2.440 534 G HA2 -0.311 3.583 3.960 -0.110 0.000 0.218 534 G HA3 -0.311 3.583 3.960 -0.110 0.000 0.218 534 G C 1.528 176.432 174.900 0.006 0.000 1.154 534 G CA 0.433 45.539 45.100 0.009 0.000 0.767 534 G HN 0.485 nan 8.290 nan 0.000 0.552 535 R N 0.559 121.063 120.500 0.006 0.000 2.091 535 R HA -0.036 4.238 4.340 -0.110 0.000 0.238 535 R C 2.850 179.151 176.300 0.002 0.000 1.136 535 R CA 1.565 57.666 56.100 0.003 0.000 0.959 535 R CB -0.389 29.911 30.300 0.000 0.000 0.856 535 R HN 0.311 nan 8.270 nan 0.000 0.437 536 A N 0.954 123.776 122.820 0.003 0.000 1.898 536 A HA -0.094 4.159 4.320 -0.110 0.000 0.216 536 A C 2.159 179.745 177.584 0.002 0.000 1.181 536 A CA 1.148 53.188 52.037 0.004 0.000 0.620 536 A CB -0.399 18.605 19.000 0.006 0.000 0.819 536 A HN 0.342 nan 8.150 nan 0.000 0.442 537 I N -0.784 119.787 120.570 0.001 0.000 2.226 537 I HA -0.270 3.834 4.170 -0.110 0.000 0.245 537 I C 2.733 178.845 176.117 -0.008 0.000 1.100 537 I CA 1.292 62.589 61.300 -0.005 0.000 1.374 537 I CB -0.382 37.614 38.000 -0.006 0.000 1.057 537 I HN 0.321 nan 8.210 nan 0.000 0.413 538 R N 0.728 121.226 120.500 -0.004 0.000 2.105 538 R HA -0.190 4.084 4.340 -0.110 0.000 0.239 538 R C 2.510 178.809 176.300 -0.003 0.000 1.135 538 R CA 1.802 57.900 56.100 -0.003 0.000 0.967 538 R CB -0.653 29.648 30.300 0.002 0.000 0.861 538 R HN 0.505 nan 8.270 nan 0.000 0.442 539 E N 1.420 121.620 120.200 -0.001 0.000 2.072 539 E HA -0.123 4.161 4.350 -0.110 0.000 0.191 539 E C 1.866 178.466 176.600 -0.001 0.000 0.985 539 E CA 1.290 57.690 56.400 0.000 0.000 0.801 539 E CB -0.636 29.065 29.700 0.002 0.000 0.750 539 E HN 0.375 nan 8.360 nan 0.000 0.452 540 I N 0.138 120.706 120.570 -0.003 0.000 2.179 540 I HA -0.210 3.894 4.170 -0.110 0.000 0.242 540 I C 2.738 178.847 176.117 -0.012 0.000 1.088 540 I CA 1.180 62.477 61.300 -0.005 0.000 1.357 540 I CB -0.148 37.849 38.000 -0.006 0.000 1.051 540 I HN 0.218 nan 8.210 nan 0.000 0.409 541 L N 0.341 121.553 121.223 -0.018 0.000 2.191 541 L HA -0.223 4.050 4.340 -0.110 0.000 0.212 541 L C 2.768 179.630 176.870 -0.014 0.000 1.103 541 L CA 1.094 55.919 54.840 -0.025 0.000 0.769 541 L CB -0.545 41.497 42.059 -0.029 0.000 0.908 541 L HN 0.123 nan 8.230 nan 0.000 0.438 542 K N 1.123 121.519 120.400 -0.007 0.000 2.155 542 K HA -0.011 4.243 4.320 -0.110 0.000 0.203 542 K C 1.178 177.778 176.600 0.001 0.000 1.052 542 K CA 1.005 57.291 56.287 -0.002 0.000 0.948 542 K CB -0.571 31.929 32.500 0.001 0.000 0.728 542 K HN 0.345 nan 8.250 nan 0.000 0.448 543 K N 2.271 122.671 120.400 0.001 0.000 2.451 543 K HA 0.200 4.454 4.320 -0.110 0.000 0.280 543 K C -2.359 174.244 176.600 0.006 0.000 1.020 543 K CA -1.154 55.136 56.287 0.005 0.000 1.008 543 K CB -0.910 31.594 32.500 0.007 0.000 0.917 543 K HN 0.370 nan 8.250 nan 0.000 0.478 544 P HA 0.358 nan 4.420 nan 0.000 0.265 544 P C -0.415 176.895 177.300 0.016 0.000 1.222 544 P CA 0.151 63.258 63.100 0.011 0.000 0.767 544 P CB 0.624 32.331 31.700 0.011 0.000 0.801 545 V N 0.000 119.926 119.914 0.020 0.000 2.409 545 V HA 0.000 4.054 4.120 -0.110 0.000 0.244 545 V CA 0.000 62.318 62.300 0.030 0.000 1.235 545 V CB 0.000 31.844 31.823 0.035 0.000 1.184 545 V HN 0.000 nan 8.190 nan 0.000 0.556