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 2bxi_1_A DATA FIRST_RESID 3 DATA SEQUENCE HKSEVAHRFK DLGEENFKAL VLIAFAQYLQ QCPFEDHVKL VNEVTEFAKT DATA SEQUENCE cVADESAENc DKSLHTLFGD KLcTVATLRE TYGEMADccA KQEPERNEcF DATA SEQUENCE LQHKDDNPNL PRLVRPEVDV McTAFHDNEE TFLKKYLYEI ARRHPYFYAP DATA SEQUENCE ELLFFAKRYK AAFTEccQAA DKAAcLLPKL DELRDEGKAS SAKQRLKcAS DATA SEQUENCE LQKFGERAFK AWAVARLSQR FPKAEFAEVS KLVTDLTKVH TEccHGDLLE DATA SEQUENCE cADDRADLAK YIcENQDSIS SKLKEccEKP LLEKSHcIAE VENDEMPADL DATA SEQUENCE PSLAADFVES KDVcKNYAEA KDVFLGMFLY EYARRHPDYS VVLLLRLAKT DATA SEQUENCE YETTLEKccA AADPHEcYAK VFDEFKPLVE EPQNLIKQNc ELFEQLGEYK DATA SEQUENCE FQNALLVRYT KKVPQVSTPT LVEVSRNLGK VGSKccKHPE AKRMPcAEDY DATA SEQUENCE LSVVLNQLcV LHEKTPVSDR VTKccTESLV NRRPcFSALE VDETYVPKEF DATA SEQUENCE NAETFTFHAD IcTLSEKEEQ IKKQTALVEL VKHKPKATKE QLKAVMDDFA DATA SEQUENCE AFVEKccKAD DKETcFAEEG KKLVAASQAA LG 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.395 175.328 0.112 0.000 0.993 3 H CA 0.000 56.143 56.048 0.158 0.000 1.023 3 H CB 0.000 29.814 29.762 0.087 0.000 1.292 4 K N 0.100 120.546 120.400 0.076 0.000 2.228 4 K HA 0.268 4.589 4.320 0.002 0.000 0.202 4 K C 1.072 177.711 176.600 0.065 0.000 1.051 4 K CA 1.097 57.420 56.287 0.059 0.000 0.960 4 K CB 0.336 32.858 32.500 0.037 0.000 0.743 4 K HN 0.774 nan 8.250 nan 0.000 0.458 5 S N 0.510 116.253 115.700 0.072 0.000 2.640 5 S HA 0.283 4.754 4.470 0.002 0.000 0.320 5 S C 0.592 175.261 174.600 0.115 0.000 1.097 5 S CA -0.585 57.657 58.200 0.070 0.000 1.092 5 S CB 1.445 64.653 63.200 0.014 0.000 0.988 5 S HN 0.250 nan 8.310 nan 0.000 0.470 6 E N 3.716 123.988 120.200 0.120 0.000 2.058 6 E HA -0.113 4.238 4.350 0.002 0.000 0.194 6 E C 1.727 178.428 176.600 0.169 0.000 0.997 6 E CA 2.003 58.480 56.400 0.129 0.000 0.801 6 E CB -0.412 29.350 29.700 0.103 0.000 0.746 6 E HN 0.603 nan 8.360 nan 0.000 0.450 7 V N 0.917 120.933 119.914 0.170 0.000 2.287 7 V HA -0.275 3.846 4.120 0.002 0.000 0.248 7 V C 2.439 178.629 176.094 0.161 0.000 1.053 7 V CA 2.009 64.439 62.300 0.215 0.000 1.027 7 V CB -1.310 30.634 31.823 0.203 0.000 0.646 7 V HN 0.399 nan 8.190 nan 0.000 0.447 8 A N -0.733 122.117 122.820 0.049 0.000 1.933 8 A HA -0.287 4.034 4.320 0.002 0.000 0.218 8 A C 2.117 179.780 177.584 0.130 0.000 1.175 8 A CA 2.219 54.259 52.037 0.005 0.000 0.628 8 A CB -0.905 18.052 19.000 -0.071 0.000 0.814 8 A HN 0.764 nan 8.150 nan 0.000 0.444 9 H N -0.665 118.443 119.070 0.064 0.000 2.293 9 H HA -0.112 4.446 4.556 0.002 0.000 0.300 9 H C 2.428 177.819 175.328 0.105 0.000 1.082 9 H CA 1.631 57.723 56.048 0.074 0.000 1.308 9 H CB 0.102 29.903 29.762 0.066 0.000 1.375 9 H HN 0.269 nan 8.280 nan 0.000 0.495 10 R N -0.086 120.619 120.500 0.342 0.000 2.091 10 R HA -0.167 4.174 4.340 0.002 0.000 0.238 10 R C 2.349 178.813 176.300 0.273 0.000 1.136 10 R CA 1.314 57.587 56.100 0.288 0.000 0.959 10 R CB -1.210 29.273 30.300 0.305 0.000 0.856 10 R HN 0.377 nan 8.270 nan 0.000 0.437 11 F N 2.239 122.221 119.950 0.053 0.000 2.095 11 F HA -0.217 4.311 4.527 0.002 0.000 0.298 11 F C 2.169 177.919 175.800 -0.083 0.000 1.104 11 F CA 1.727 59.605 58.000 -0.203 0.000 1.232 11 F CB 0.005 38.720 39.000 -0.476 0.000 0.987 11 F HN -0.081 nan 8.300 nan 0.000 0.475 12 K N -0.162 120.337 120.400 0.166 0.000 2.057 12 K HA -0.169 4.152 4.320 0.002 0.000 0.206 12 K C 1.672 178.284 176.600 0.021 0.000 1.050 12 K CA 1.811 58.142 56.287 0.074 0.000 0.935 12 K CB -0.374 32.150 32.500 0.041 0.000 0.715 12 K HN 0.244 nan 8.250 nan 0.000 0.439 13 D N 0.603 121.048 120.400 0.076 0.000 2.084 13 D HA -0.140 4.501 4.640 0.002 0.000 0.194 13 D C 1.731 178.053 176.300 0.037 0.000 0.990 13 D CA 0.916 54.966 54.000 0.083 0.000 0.826 13 D CB -0.061 40.836 40.800 0.162 0.000 0.971 13 D HN -0.068 nan 8.370 nan 0.000 0.453 14 L N -0.425 120.816 121.223 0.030 0.000 2.056 14 L HA 0.190 4.531 4.340 0.002 0.000 0.207 14 L C 1.256 178.081 176.870 -0.075 0.000 1.078 14 L CA 1.552 56.395 54.840 0.005 0.000 0.749 14 L CB -1.369 40.735 42.059 0.076 0.000 0.901 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 G N -1.042 107.624 108.800 -0.224 0.000 2.712 15 G HA2 -0.193 3.768 3.960 0.002 0.000 0.686 15 G HA3 -0.193 3.768 3.960 0.002 0.000 0.686 15 G C 0.512 175.147 174.900 -0.441 0.000 1.181 15 G CA 0.084 45.016 45.100 -0.281 0.000 0.762 15 G HN 0.220 nan 8.290 nan 0.000 0.641 16 E N 0.023 119.920 120.200 -0.504 0.000 2.049 16 E HA -0.213 4.138 4.350 0.002 0.000 0.198 16 E C 2.192 178.749 176.600 -0.071 0.000 1.007 16 E CA 1.894 58.057 56.400 -0.395 0.000 0.809 16 E CB -0.028 29.623 29.700 -0.081 0.000 0.749 16 E HN 0.563 nan 8.360 nan 0.000 0.450 17 E N 0.567 120.751 120.200 -0.026 0.000 2.049 17 E HA -0.200 4.151 4.350 0.002 0.000 0.198 17 E C 1.877 178.512 176.600 0.058 0.000 1.007 17 E CA 1.072 57.495 56.400 0.038 0.000 0.809 17 E CB -0.472 29.249 29.700 0.034 0.000 0.749 17 E HN 0.350 nan 8.360 nan 0.000 0.450 18 N N 0.322 119.043 118.700 0.034 0.000 2.188 18 N HA -0.118 4.623 4.740 0.002 0.000 0.184 18 N C 1.786 177.339 175.510 0.071 0.000 1.018 18 N CA 0.510 53.587 53.050 0.046 0.000 0.858 18 N CB -0.585 37.919 38.487 0.030 0.000 0.989 18 N HN 0.121 nan 8.380 nan 0.000 0.426 19 F N 2.313 122.205 119.950 -0.097 0.000 2.091 19 F HA -0.201 4.327 4.527 0.002 0.000 0.299 19 F C 2.111 177.931 175.800 0.033 0.000 1.103 19 F CA 1.635 59.601 58.000 -0.056 0.000 1.228 19 F CB 0.004 38.908 39.000 -0.160 0.000 0.984 19 F HN -0.087 nan 8.300 nan 0.000 0.477 20 K N 0.113 120.666 120.400 0.255 0.000 2.057 20 K HA -0.117 4.204 4.320 0.002 0.000 0.207 20 K C 2.321 178.964 176.600 0.072 0.000 1.049 20 K CA 1.203 57.596 56.287 0.178 0.000 0.931 20 K CB -0.577 32.049 32.500 0.210 0.000 0.714 20 K HN 0.360 nan 8.250 nan 0.000 0.440 21 A N 1.409 124.269 122.820 0.066 0.000 1.877 21 A HA -0.156 4.165 4.320 0.002 0.000 0.216 21 A C 2.142 179.728 177.584 0.003 0.000 1.186 21 A CA 1.372 53.443 52.037 0.056 0.000 0.620 21 A CB -0.744 18.295 19.000 0.064 0.000 0.822 21 A HN 0.162 nan 8.150 nan 0.000 0.443 22 L N -0.513 120.675 121.223 -0.059 0.000 2.046 22 L HA -0.152 4.189 4.340 0.002 0.000 0.208 22 L C 2.498 179.270 176.870 -0.162 0.000 1.077 22 L CA 1.032 55.795 54.840 -0.128 0.000 0.747 22 L CB -0.561 41.393 42.059 -0.176 0.000 0.896 22 L HN 0.250 nan 8.230 nan 0.000 0.432 23 V N -0.117 119.676 119.914 -0.202 0.000 2.427 23 V HA -0.265 3.856 4.120 0.002 0.000 0.248 23 V C 2.353 178.528 176.094 0.136 0.000 1.051 23 V CA 1.417 63.654 62.300 -0.105 0.000 1.048 23 V CB -0.346 31.404 31.823 -0.122 0.000 0.666 23 V HN 0.317 nan 8.190 nan 0.000 0.456 24 L N 0.136 121.421 121.223 0.105 0.000 2.017 24 L HA -0.120 4.221 4.340 0.002 0.000 0.208 24 L C 2.174 179.107 176.870 0.106 0.000 1.073 24 L CA 1.936 56.866 54.840 0.151 0.000 0.745 24 L CB -0.498 41.633 42.059 0.121 0.000 0.894 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 I N -0.329 120.261 120.570 0.033 0.000 2.226 25 I HA -0.312 3.859 4.170 0.002 0.000 0.245 25 I C 2.625 178.732 176.117 -0.018 0.000 1.100 25 I CA 1.193 62.487 61.300 -0.010 0.000 1.374 25 I CB -0.749 37.228 38.000 -0.039 0.000 1.057 25 I HN 0.388 nan 8.210 nan 0.000 0.413 26 A N 1.022 123.804 122.820 -0.063 0.000 1.859 26 A HA -0.246 4.075 4.320 0.002 0.000 0.217 26 A C 2.127 179.734 177.584 0.040 0.000 1.198 26 A CA 1.830 53.787 52.037 -0.134 0.000 0.629 26 A CB -1.184 17.560 19.000 -0.427 0.000 0.830 26 A HN 0.324 nan 8.150 nan 0.000 0.446 27 F N 0.100 120.170 119.950 0.199 0.000 2.134 27 F HA -0.099 4.429 4.527 0.002 0.000 0.299 27 F C 2.815 178.745 175.800 0.217 0.000 1.097 27 F CA 1.047 59.216 58.000 0.282 0.000 1.264 27 F CB -0.590 38.599 39.000 0.316 0.000 1.001 27 F HN 0.261 nan 8.300 nan 0.000 0.479 28 A N -0.565 122.315 122.820 0.101 0.000 1.972 28 A HA -0.223 4.098 4.320 0.002 0.000 0.219 28 A C 2.119 179.705 177.584 0.003 0.000 1.169 28 A CA 1.527 53.490 52.037 -0.124 0.000 0.635 28 A CB -0.709 18.191 19.000 -0.168 0.000 0.810 28 A HN 0.471 nan 8.150 nan 0.000 0.446 29 Q N -2.027 117.783 119.800 0.016 0.000 2.224 29 Q HA -0.158 4.183 4.340 0.002 0.000 0.203 29 Q C 1.608 177.532 176.000 -0.127 0.000 0.970 29 Q CA 1.573 57.318 55.803 -0.096 0.000 0.865 29 Q CB -0.176 28.460 28.738 -0.170 0.000 0.922 29 Q HN 0.870 nan 8.270 nan 0.000 0.445 30 Y N -0.353 119.924 120.300 -0.038 0.000 2.222 30 Y HA -0.015 4.536 4.550 0.002 0.000 0.290 30 Y C 0.869 176.725 175.900 -0.073 0.000 1.123 30 Y CA 0.102 58.162 58.100 -0.068 0.000 1.120 30 Y CB 0.156 38.554 38.460 -0.102 0.000 1.060 30 Y HN -0.017 nan 8.280 nan 0.000 0.508 31 L N 2.408 123.764 121.223 0.221 0.000 2.533 31 L HA 0.072 4.413 4.340 0.002 0.000 0.239 31 L C 1.061 178.162 176.870 0.386 0.000 1.376 31 L CA 0.388 55.342 54.840 0.190 0.000 1.240 31 L CB -1.113 41.112 42.059 0.277 0.000 1.487 31 L HN 0.377 nan 8.230 nan 0.000 0.419 32 Q N -0.692 119.259 119.800 0.250 0.000 2.291 32 Q HA -0.178 4.163 4.340 0.002 0.000 0.206 32 Q C 1.344 177.487 176.000 0.238 0.000 0.976 32 Q CA 1.035 56.944 55.803 0.177 0.000 0.875 32 Q CB 0.177 28.961 28.738 0.077 0.000 0.927 32 Q HN 0.575 nan 8.270 nan 0.000 0.450 33 Q N -0.538 119.494 119.800 0.386 0.000 2.339 33 Q HA 0.039 4.380 4.340 0.002 0.000 0.205 33 Q C 0.641 176.798 176.000 0.261 0.000 0.925 33 Q CA 0.197 56.157 55.803 0.261 0.000 0.898 33 Q CB 0.289 29.094 28.738 0.111 0.000 1.013 33 Q HN 0.318 nan 8.270 nan 0.000 0.504 34 C N 3.938 123.457 119.300 0.367 0.000 2.676 34 C HA 0.159 4.620 4.460 0.002 0.000 0.416 34 C C -1.567 173.613 174.990 0.316 0.000 1.299 34 C CA -0.989 58.164 59.018 0.225 0.000 2.048 34 C CB 0.243 28.003 27.740 0.033 0.000 2.713 34 C HN 0.303 nan 8.230 nan 0.000 0.624 35 P HA 0.016 nan 4.420 nan 0.000 0.272 35 P C 0.583 177.944 177.300 0.101 0.000 1.240 35 P CA -0.044 63.176 63.100 0.200 0.000 0.791 35 P CB 0.411 32.166 31.700 0.091 0.000 0.978 36 F N 1.848 121.632 119.950 -0.276 0.000 2.069 36 F HA -0.229 4.299 4.527 0.002 0.000 0.298 36 F C 1.955 177.595 175.800 -0.267 0.000 1.113 36 F CA 2.052 59.665 58.000 -0.646 0.000 1.214 36 F CB -0.907 37.715 39.000 -0.630 0.000 0.978 36 F HN 0.243 nan 8.300 nan 0.000 0.474 37 E N 0.568 120.622 120.200 -0.244 0.000 2.114 37 E HA -0.256 4.095 4.350 0.002 0.000 0.199 37 E C 1.784 178.201 176.600 -0.306 0.000 1.008 37 E CA 1.962 58.187 56.400 -0.292 0.000 0.810 37 E CB -0.755 28.883 29.700 -0.103 0.000 0.739 37 E HN 0.493 nan 8.360 nan 0.000 0.456 38 D N -0.683 119.570 120.400 -0.244 0.000 2.117 38 D HA -0.132 4.509 4.640 0.002 0.000 0.197 38 D C 1.775 177.861 176.300 -0.357 0.000 0.987 38 D CA 1.069 54.905 54.000 -0.273 0.000 0.829 38 D CB -0.114 40.529 40.800 -0.262 0.000 0.961 38 D HN 0.298 nan 8.370 nan 0.000 0.460 39 H N -0.262 118.632 119.070 -0.293 0.000 2.389 39 H HA -0.020 4.537 4.556 0.002 0.000 0.299 39 H C 2.225 177.352 175.328 -0.334 0.000 1.081 39 H CA 0.775 56.658 56.048 -0.274 0.000 1.345 39 H CB -0.201 29.456 29.762 -0.174 0.000 1.393 39 H HN 0.069 nan 8.280 nan 0.000 0.520 40 V N 1.229 120.915 119.914 -0.379 0.000 2.407 40 V HA -0.242 3.879 4.120 0.002 0.000 0.248 40 V C 2.573 178.541 176.094 -0.211 0.000 1.055 40 V CA 1.867 63.958 62.300 -0.348 0.000 1.049 40 V CB -0.434 31.083 31.823 -0.509 0.000 0.662 40 V HN 0.309 nan 8.190 nan 0.000 0.455 41 K N 0.148 120.414 120.400 -0.223 0.000 2.026 41 K HA -0.140 4.181 4.320 0.002 0.000 0.208 41 K C 2.195 178.690 176.600 -0.174 0.000 1.048 41 K CA 1.515 57.699 56.287 -0.172 0.000 0.929 41 K CB -0.228 32.168 32.500 -0.174 0.000 0.713 41 K HN 0.391 nan 8.250 nan 0.000 0.439 42 L N 0.728 121.795 121.223 -0.261 0.000 2.012 42 L HA -0.211 4.130 4.340 0.002 0.000 0.210 42 L C 2.445 179.190 176.870 -0.208 0.000 1.073 42 L CA 1.069 55.697 54.840 -0.354 0.000 0.748 42 L CB -0.478 41.147 42.059 -0.722 0.000 0.891 42 L HN 0.077 nan 8.230 nan 0.000 0.431 43 V N 0.172 120.014 119.914 -0.121 0.000 2.287 43 V HA -0.299 3.822 4.120 0.002 0.000 0.248 43 V C 2.277 178.420 176.094 0.083 0.000 1.053 43 V CA 1.932 64.251 62.300 0.033 0.000 1.027 43 V CB -0.700 31.154 31.823 0.051 0.000 0.646 43 V HN 0.504 nan 8.190 nan 0.000 0.447 44 N N 0.186 118.901 118.700 0.026 0.000 2.084 44 N HA -0.182 4.559 4.740 0.002 0.000 0.190 44 N C 1.844 177.394 175.510 0.067 0.000 1.030 44 N CA 1.660 54.740 53.050 0.050 0.000 0.849 44 N CB -0.333 38.156 38.487 0.003 0.000 1.012 44 N HN 0.614 nan 8.380 nan 0.000 0.423 45 E N 0.325 120.538 120.200 0.021 0.000 2.085 45 E HA -0.103 4.248 4.350 0.002 0.000 0.194 45 E C 1.988 178.661 176.600 0.121 0.000 0.994 45 E CA 0.892 57.312 56.400 0.034 0.000 0.801 45 E CB 0.014 29.692 29.700 -0.038 0.000 0.743 45 E HN 0.078 nan 8.360 nan 0.000 0.453 46 V N 1.018 121.027 119.914 0.157 0.000 2.427 46 V HA -0.214 3.907 4.120 0.002 0.000 0.248 46 V C 2.262 178.619 176.094 0.437 0.000 1.051 46 V CA 1.992 64.480 62.300 0.314 0.000 1.048 46 V CB -0.577 31.449 31.823 0.338 0.000 0.666 46 V HN 0.327 nan 8.190 nan 0.000 0.456 47 T N -0.558 114.234 114.554 0.397 0.000 2.746 47 T HA -0.169 4.182 4.350 0.002 0.000 0.267 47 T C 1.907 176.676 174.700 0.116 0.000 1.039 47 T CA 1.359 63.686 62.100 0.379 0.000 1.142 47 T CB -0.220 68.857 68.868 0.350 0.000 0.866 47 T HN 0.418 nan 8.240 nan 0.000 0.444 48 E N 0.796 121.065 120.200 0.115 0.000 2.038 48 E HA -0.092 4.259 4.350 0.002 0.000 0.195 48 E C 1.870 178.487 176.600 0.029 0.000 1.000 48 E CA 0.931 57.357 56.400 0.043 0.000 0.803 48 E CB -0.669 29.070 29.700 0.065 0.000 0.750 48 E HN 0.509 nan 8.360 nan 0.000 0.448 49 F N 1.638 121.575 119.950 -0.022 0.000 2.091 49 F HA -0.245 4.283 4.527 0.002 0.000 0.299 49 F C 2.241 177.986 175.800 -0.092 0.000 1.103 49 F CA 1.699 59.684 58.000 -0.026 0.000 1.228 49 F CB -0.631 38.390 39.000 0.034 0.000 0.984 49 F HN 0.001 nan 8.300 nan 0.000 0.477 50 A N 0.334 123.052 122.820 -0.170 0.000 1.892 50 A HA -0.267 4.054 4.320 0.002 0.000 0.218 50 A C 2.298 179.424 177.584 -0.764 0.000 1.188 50 A CA 2.174 53.912 52.037 -0.497 0.000 0.631 50 A CB -0.841 17.829 19.000 -0.550 0.000 0.822 50 A HN 0.501 nan 8.150 nan 0.000 0.447 51 K N -1.155 118.819 120.400 -0.710 0.000 2.097 51 K HA -0.103 4.218 4.320 0.002 0.000 0.206 51 K C 2.127 178.484 176.600 -0.405 0.000 1.049 51 K CA 1.628 57.543 56.287 -0.620 0.000 0.933 51 K CB -0.383 31.878 32.500 -0.399 0.000 0.717 51 K HN 0.489 nan 8.250 nan 0.000 0.442 52 T N 0.753 115.099 114.554 -0.346 0.000 2.684 52 T HA -0.176 4.175 4.350 0.002 0.000 0.267 52 T C 2.041 176.553 174.700 -0.314 0.000 1.036 52 T CA 1.347 63.283 62.100 -0.273 0.000 1.148 52 T CB -0.315 68.416 68.868 -0.228 0.000 0.863 52 T HN 0.334 nan 8.240 nan 0.000 0.436 53 c N 0.919 119.245 118.600 -0.455 0.000 2.435 53 c HA 0.048 4.619 4.570 0.002 0.000 0.279 53 c C 2.803 176.733 174.090 -0.267 0.000 1.321 53 c CA -0.068 56.035 56.329 -0.376 0.000 1.752 53 c CB -1.163 41.061 42.510 -0.476 0.000 1.959 53 c HN 0.354 nan 8.230 nan 0.000 0.500 54 V N 1.412 121.136 119.914 -0.316 0.000 2.358 54 V HA -0.165 3.956 4.120 0.002 0.000 0.246 54 V C 2.740 178.734 176.094 -0.167 0.000 1.047 54 V CA 2.138 64.299 62.300 -0.232 0.000 1.035 54 V CB -1.203 30.440 31.823 -0.299 0.000 0.658 54 V HN 0.573 nan 8.190 nan 0.000 0.452 55 A N -0.280 122.432 122.820 -0.180 0.000 1.877 55 A HA -0.177 4.144 4.320 0.002 0.000 0.216 55 A C 1.352 178.876 177.584 -0.099 0.000 1.186 55 A CA 2.018 53.980 52.037 -0.125 0.000 0.620 55 A CB -0.217 18.710 19.000 -0.122 0.000 0.822 55 A HN 0.561 nan 8.150 nan 0.000 0.443 56 D N -1.807 118.527 120.400 -0.109 0.000 2.358 56 D HA 0.252 4.893 4.640 0.002 0.000 0.253 56 D C 0.269 176.516 176.300 -0.089 0.000 1.288 56 D CA -0.403 53.548 54.000 -0.081 0.000 0.950 56 D CB 0.913 41.674 40.800 -0.065 0.000 1.197 56 D HN 0.307 nan 8.370 nan 0.000 0.550 57 E N 1.385 121.541 120.200 -0.073 0.000 2.455 57 E HA -0.102 4.249 4.350 0.002 0.000 0.202 57 E C 0.405 176.981 176.600 -0.040 0.000 1.045 57 E CA 0.829 57.192 56.400 -0.062 0.000 0.872 57 E CB 0.323 29.999 29.700 -0.039 0.000 0.792 57 E HN 0.226 nan 8.360 nan 0.000 0.542 58 S N -0.243 115.437 115.700 -0.034 0.000 2.539 58 S HA 0.315 4.786 4.470 0.002 0.000 0.221 58 S C 0.228 174.821 174.600 -0.011 0.000 0.987 58 S CA 0.004 58.196 58.200 -0.014 0.000 0.929 58 S CB 0.907 64.103 63.200 -0.008 0.000 0.832 58 S HN 0.388 nan 8.310 nan 0.000 0.492 59 A N 2.023 124.824 122.820 -0.032 0.000 2.466 59 A HA 0.217 4.538 4.320 0.002 0.000 0.238 59 A C 0.429 178.026 177.584 0.020 0.000 1.074 59 A CA -0.243 51.782 52.037 -0.020 0.000 0.774 59 A CB -0.009 18.956 19.000 -0.058 0.000 1.015 59 A HN 0.468 nan 8.150 nan 0.000 0.498 60 E N 1.185 121.418 120.200 0.055 0.000 2.653 60 E HA -0.130 4.221 4.350 0.002 0.000 0.264 60 E C 0.337 177.052 176.600 0.193 0.000 0.949 60 E CA 0.935 57.395 56.400 0.099 0.000 0.953 60 E CB 0.001 29.755 29.700 0.091 0.000 0.925 60 E HN 0.728 nan 8.360 nan 0.000 0.475 61 N N 1.577 120.383 118.700 0.176 0.000 2.946 61 N HA -0.292 4.449 4.740 0.002 0.000 0.223 61 N C 0.990 176.704 175.510 0.340 0.000 0.850 61 N CA 1.430 54.627 53.050 0.246 0.000 1.057 61 N CB -1.932 36.710 38.487 0.258 0.000 1.020 61 N HN 0.528 nan 8.380 nan 0.000 0.616 62 c N 1.841 120.581 118.600 0.234 0.000 2.409 62 c HA -0.131 4.440 4.570 0.002 0.000 0.288 62 c C 2.129 176.282 174.090 0.105 0.000 1.395 62 c CA 1.203 57.584 56.329 0.086 0.000 1.792 62 c CB -1.039 41.419 42.510 -0.086 0.000 1.847 62 c HN 0.576 nan 8.230 nan 0.000 0.534 63 D N 0.305 120.772 120.400 0.111 0.000 2.348 63 D HA -0.023 4.618 4.640 0.002 0.000 0.211 63 D C 0.636 177.002 176.300 0.109 0.000 0.998 63 D CA 0.334 54.389 54.000 0.092 0.000 0.873 63 D CB -0.339 40.502 40.800 0.069 0.000 0.925 63 D HN 0.388 nan 8.370 nan 0.000 0.524 64 K N 1.096 121.580 120.400 0.140 0.000 2.319 64 K HA 0.180 4.501 4.320 0.002 0.000 0.265 64 K C 0.746 177.431 176.600 0.142 0.000 1.000 64 K CA -0.192 56.173 56.287 0.130 0.000 0.943 64 K CB 0.817 33.394 32.500 0.127 0.000 0.950 64 K HN 0.156 nan 8.250 nan 0.000 0.485 65 S N 1.677 117.454 115.700 0.128 0.000 2.600 65 S HA 0.083 4.554 4.470 0.002 0.000 0.265 65 S C 1.420 176.106 174.600 0.143 0.000 1.325 65 S CA -0.609 57.673 58.200 0.136 0.000 1.002 65 S CB 0.461 63.749 63.200 0.148 0.000 0.921 65 S HN 0.555 nan 8.310 nan 0.000 0.554 66 L N 0.527 121.817 121.223 0.112 0.000 2.017 66 L HA -0.133 4.208 4.340 0.002 0.000 0.208 66 L C 2.627 179.507 176.870 0.017 0.000 1.073 66 L CA 1.828 56.694 54.840 0.043 0.000 0.745 66 L CB -0.945 41.072 42.059 -0.069 0.000 0.894 66 L HN 0.803 nan 8.230 nan 0.000 0.432 67 H N -0.870 118.249 119.070 0.080 0.000 2.319 67 H HA -0.155 4.402 4.556 0.002 0.000 0.299 67 H C 2.378 177.786 175.328 0.132 0.000 1.092 67 H CA 2.062 58.176 56.048 0.111 0.000 1.302 67 H CB -0.330 29.488 29.762 0.093 0.000 1.373 67 H HN 0.222 nan 8.280 nan 0.000 0.497 68 T N 0.704 115.392 114.554 0.223 0.000 2.674 68 T HA -0.138 4.213 4.350 0.002 0.000 0.265 68 T C 2.196 176.954 174.700 0.098 0.000 1.039 68 T CA 1.292 63.478 62.100 0.144 0.000 1.150 68 T CB -0.390 68.546 68.868 0.115 0.000 0.864 68 T HN 0.160 nan 8.240 nan 0.000 0.427 69 L N -0.143 121.140 121.223 0.101 0.000 2.012 69 L HA -0.067 4.274 4.340 0.002 0.000 0.210 69 L C 2.320 179.226 176.870 0.060 0.000 1.073 69 L CA 1.431 56.303 54.840 0.054 0.000 0.748 69 L CB -0.608 41.512 42.059 0.101 0.000 0.891 69 L HN 0.180 nan 8.230 nan 0.000 0.431 70 F N 0.964 120.865 119.950 -0.080 0.000 2.126 70 F HA -0.152 4.376 4.527 0.002 0.000 0.299 70 F C 2.207 177.891 175.800 -0.193 0.000 1.096 70 F CA 1.562 59.454 58.000 -0.179 0.000 1.255 70 F CB -0.781 38.016 39.000 -0.337 0.000 0.997 70 F HN -0.016 nan 8.300 nan 0.000 0.479 71 G N -0.309 108.386 108.800 -0.175 0.000 2.402 71 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 71 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 71 G C 1.412 176.226 174.900 -0.145 0.000 1.162 71 G CA 0.961 45.937 45.100 -0.207 0.000 0.777 71 G HN 0.333 nan 8.290 nan 0.000 0.539 72 D N 0.575 120.929 120.400 -0.077 0.000 2.097 72 D HA -0.084 4.557 4.640 0.002 0.000 0.195 72 D C 2.360 178.594 176.300 -0.110 0.000 0.989 72 D CA 1.101 55.061 54.000 -0.067 0.000 0.827 72 D CB -0.111 40.653 40.800 -0.060 0.000 0.966 72 D HN 0.160 nan 8.370 nan 0.000 0.456 73 K N 0.562 120.881 120.400 -0.135 0.000 2.057 73 K HA -0.092 4.229 4.320 0.002 0.000 0.207 73 K C 1.996 178.496 176.600 -0.167 0.000 1.049 73 K CA 0.406 56.614 56.287 -0.131 0.000 0.931 73 K CB -0.676 31.798 32.500 -0.042 0.000 0.714 73 K HN -0.013 nan 8.250 nan 0.000 0.440 74 L N 0.453 121.514 121.223 -0.270 0.000 2.012 74 L HA -0.198 4.143 4.340 0.002 0.000 0.210 74 L C 1.570 178.328 176.870 -0.187 0.000 1.073 74 L CA 1.675 56.307 54.840 -0.347 0.000 0.748 74 L CB -0.747 40.802 42.059 -0.849 0.000 0.891 74 L HN 0.247 nan 8.230 nan 0.000 0.431 75 c N -0.874 117.662 118.600 -0.107 0.000 2.526 75 c HA 0.015 4.586 4.570 0.002 0.000 0.286 75 c C 2.316 176.388 174.090 -0.030 0.000 1.416 75 c CA 0.806 57.133 56.329 -0.003 0.000 1.671 75 c CB -1.982 40.558 42.510 0.050 0.000 1.650 75 c HN 0.544 nan 8.230 nan 0.000 0.590 76 T N -0.187 114.325 114.554 -0.070 0.000 3.039 76 T HA 0.040 4.391 4.350 0.002 0.000 0.250 76 T C 0.853 175.515 174.700 -0.064 0.000 1.052 76 T CA 0.419 62.475 62.100 -0.073 0.000 1.125 76 T CB 0.132 68.936 68.868 -0.106 0.000 0.908 76 T HN 0.195 nan 8.240 nan 0.000 0.473 77 V N 3.026 122.901 119.914 -0.065 0.000 2.506 77 V HA 0.071 4.192 4.120 0.002 0.000 0.296 77 V C 1.608 177.700 176.094 -0.004 0.000 1.004 77 V CA 0.167 62.443 62.300 -0.040 0.000 1.150 77 V CB 0.065 31.883 31.823 -0.008 0.000 0.911 77 V HN 0.473 nan 8.190 nan 0.000 0.476 78 A N 4.822 127.632 122.820 -0.016 0.000 1.930 78 A HA -0.114 4.207 4.320 0.002 0.000 0.217 78 A C 2.182 179.770 177.584 0.007 0.000 1.175 78 A CA 1.832 53.864 52.037 -0.008 0.000 0.627 78 A CB -0.515 18.473 19.000 -0.021 0.000 0.815 78 A HN 0.943 nan 8.150 nan 0.000 0.443 79 T N -2.401 112.160 114.554 0.012 0.000 3.160 79 T HA 0.082 4.433 4.350 0.002 0.000 0.257 79 T C 1.477 176.212 174.700 0.058 0.000 1.147 79 T CA 0.720 62.826 62.100 0.010 0.000 1.064 79 T CB -0.365 68.493 68.868 -0.016 0.000 0.949 79 T HN 0.087 nan 8.240 nan 0.000 0.526 80 L N 2.354 123.650 121.223 0.121 0.000 1.965 80 L HA -0.171 4.170 4.340 0.002 0.000 0.226 80 L C 2.803 179.799 176.870 0.211 0.000 1.083 80 L CA 2.301 57.286 54.840 0.241 0.000 0.790 80 L CB -0.841 41.304 42.059 0.145 0.000 0.898 80 L HN 0.354 nan 8.230 nan 0.000 0.439 81 R N -1.067 119.492 120.500 0.099 0.000 2.081 81 R HA -0.151 4.190 4.340 0.002 0.000 0.235 81 R C 2.048 178.358 176.300 0.017 0.000 1.131 81 R CA 1.684 57.818 56.100 0.056 0.000 0.960 81 R CB -0.222 30.093 30.300 0.026 0.000 0.856 81 R HN 0.427 nan 8.270 nan 0.000 0.436 82 E N -0.746 119.449 120.200 -0.007 0.000 2.208 82 E HA -0.064 4.287 4.350 0.002 0.000 0.193 82 E C 1.713 178.250 176.600 -0.104 0.000 0.988 82 E CA 1.503 57.876 56.400 -0.044 0.000 0.828 82 E CB -0.071 29.604 29.700 -0.042 0.000 0.763 82 E HN 0.633 nan 8.360 nan 0.000 0.478 83 T N -0.963 113.484 114.554 -0.178 0.000 3.039 83 T HA 0.095 4.446 4.350 0.002 0.000 0.250 83 T C 0.886 175.207 174.700 -0.631 0.000 1.052 83 T CA 0.487 62.310 62.100 -0.461 0.000 1.125 83 T CB -0.038 68.398 68.868 -0.721 0.000 0.908 83 T HN 0.443 nan 8.240 nan 0.000 0.473 84 Y N 0.260 120.568 120.300 0.014 0.000 2.499 84 Y HA 0.456 5.007 4.550 0.002 0.000 0.253 84 Y C 1.962 177.852 175.900 -0.017 0.000 1.105 84 Y CA -0.592 57.517 58.100 0.015 0.000 1.240 84 Y CB -0.115 38.372 38.460 0.046 0.000 1.289 84 Y HN 0.256 nan 8.280 nan 0.000 0.534 85 G N 1.713 110.564 108.800 0.085 0.000 2.699 85 G HA2 -0.593 3.368 3.960 0.002 0.000 0.351 85 G HA3 -0.593 3.368 3.960 0.002 0.000 0.351 85 G C 1.302 176.200 174.900 -0.004 0.000 1.191 85 G CA 1.685 46.801 45.100 0.027 0.000 0.953 85 G HN 0.412 nan 8.290 nan 0.000 0.557 86 E N -0.100 120.065 120.200 -0.058 0.000 2.217 86 E HA -0.319 4.032 4.350 0.002 0.000 0.219 86 E C 2.559 178.989 176.600 -0.282 0.000 1.070 86 E CA 2.889 59.184 56.400 -0.176 0.000 0.889 86 E CB -0.321 29.236 29.700 -0.239 0.000 0.768 86 E HN 0.587 nan 8.360 nan 0.000 0.465 87 M N -0.514 118.949 119.600 -0.228 0.000 2.149 87 M HA -0.203 4.278 4.480 0.002 0.000 0.261 87 M C 2.185 178.463 176.300 -0.036 0.000 1.064 87 M CA 1.881 57.095 55.300 -0.144 0.000 1.102 87 M CB -0.169 32.471 32.600 0.067 0.000 1.369 87 M HN 0.315 nan 8.290 nan 0.000 0.408 88 A N 0.217 123.053 122.820 0.026 0.000 1.978 88 A HA -0.223 4.098 4.320 0.002 0.000 0.220 88 A C 1.545 179.114 177.584 -0.025 0.000 1.170 88 A CA 2.123 54.184 52.037 0.040 0.000 0.636 88 A CB -0.934 18.098 19.000 0.053 0.000 0.810 88 A HN 0.553 nan 8.150 nan 0.000 0.448 89 D N -0.545 119.816 120.400 -0.065 0.000 2.265 89 D HA -0.126 4.515 4.640 0.002 0.000 0.208 89 D C 1.824 178.057 176.300 -0.111 0.000 0.977 89 D CA 1.108 55.064 54.000 -0.074 0.000 0.871 89 D CB -0.578 40.176 40.800 -0.076 0.000 0.925 89 D HN 0.498 nan 8.370 nan 0.000 0.485 90 c N 0.076 118.560 118.600 -0.194 0.000 2.422 90 c HA -0.129 4.442 4.570 0.002 0.000 0.279 90 c C 2.855 176.783 174.090 -0.270 0.000 1.305 90 c CA 0.028 56.144 56.329 -0.356 0.000 1.757 90 c CB -0.997 40.992 42.510 -0.869 0.000 1.962 90 c HN 0.456 nan 8.230 nan 0.000 0.499 91 c N 0.997 119.522 118.600 -0.124 0.000 2.422 91 c HA -0.021 4.550 4.570 0.002 0.000 0.286 91 c C 2.889 176.965 174.090 -0.023 0.000 1.412 91 c CA 1.080 57.401 56.329 -0.013 0.000 1.786 91 c CB -1.659 40.874 42.510 0.040 0.000 1.835 91 c HN 0.727 nan 8.230 nan 0.000 0.533 92 A N -0.179 122.616 122.820 -0.043 0.000 2.072 92 A HA 0.035 4.356 4.320 0.002 0.000 0.216 92 A C 1.212 178.777 177.584 -0.031 0.000 1.156 92 A CA 0.825 52.845 52.037 -0.029 0.000 0.701 92 A CB -0.073 18.910 19.000 -0.028 0.000 0.816 92 A HN 0.529 nan 8.150 nan 0.000 0.458 93 K N 0.441 120.809 120.400 -0.053 0.000 2.118 93 K HA 0.347 4.668 4.320 0.002 0.000 0.240 93 K C -0.264 176.322 176.600 -0.024 0.000 1.035 93 K CA -0.031 56.229 56.287 -0.045 0.000 0.899 93 K CB 0.317 32.773 32.500 -0.073 0.000 1.085 93 K HN 0.420 nan 8.250 nan 0.000 0.498 94 Q N 0.619 120.412 119.800 -0.011 0.000 2.297 94 Q HA 0.193 4.534 4.340 0.002 0.000 0.268 94 Q C -0.762 175.248 176.000 0.017 0.000 1.045 94 Q CA -0.885 54.923 55.803 0.008 0.000 0.861 94 Q CB 1.679 30.422 28.738 0.009 0.000 1.344 94 Q HN 0.328 nan 8.270 nan 0.000 0.452 95 E N 2.395 122.617 120.200 0.036 0.000 2.392 95 E HA 0.024 4.375 4.350 0.002 0.000 0.264 95 E C -1.689 174.923 176.600 0.020 0.000 1.024 95 E CA -1.171 55.256 56.400 0.045 0.000 0.903 95 E CB 0.586 30.326 29.700 0.067 0.000 0.963 95 E HN 0.307 nan 8.360 nan 0.000 0.432 96 P HA 0.078 nan 4.420 nan 0.000 0.257 96 P C -0.210 177.101 177.300 0.018 0.000 1.281 96 P CA 0.327 63.428 63.100 0.001 0.000 0.826 96 P CB 0.476 32.157 31.700 -0.032 0.000 1.237 97 E N 0.406 120.612 120.200 0.010 0.000 2.208 97 E HA -0.113 4.238 4.350 0.002 0.000 0.193 97 E C 2.242 178.826 176.600 -0.027 0.000 0.988 97 E CA 0.482 56.881 56.400 -0.003 0.000 0.828 97 E CB -0.169 29.524 29.700 -0.013 0.000 0.763 97 E HN 0.204 nan 8.360 nan 0.000 0.478 98 R N 1.217 121.707 120.500 -0.018 0.000 2.070 98 R HA -0.179 4.162 4.340 0.002 0.000 0.233 98 R C 2.204 178.506 176.300 0.002 0.000 1.137 98 R CA 1.824 57.874 56.100 -0.083 0.000 0.945 98 R CB -0.133 30.186 30.300 0.031 0.000 0.845 98 R HN 0.053 nan 8.270 nan 0.000 0.430 99 N N 0.521 119.349 118.700 0.215 0.000 2.084 99 N HA -0.232 4.509 4.740 0.002 0.000 0.190 99 N C 1.634 177.300 175.510 0.260 0.000 1.030 99 N CA 1.927 55.206 53.050 0.381 0.000 0.849 99 N CB -0.220 38.446 38.487 0.298 0.000 1.012 99 N HN 0.205 nan 8.380 nan 0.000 0.423 100 E N 0.115 120.386 120.200 0.118 0.000 2.070 100 E HA -0.173 4.178 4.350 0.002 0.000 0.197 100 E C 2.133 178.754 176.600 0.036 0.000 1.004 100 E CA 1.241 57.685 56.400 0.073 0.000 0.805 100 E CB -1.070 28.667 29.700 0.062 0.000 0.744 100 E HN 0.492 nan 8.360 nan 0.000 0.451 101 c N -0.401 118.186 118.600 -0.023 0.000 2.422 101 c HA -0.095 4.476 4.570 0.002 0.000 0.279 101 c C 2.367 176.458 174.090 0.002 0.000 1.305 101 c CA 0.668 56.955 56.329 -0.069 0.000 1.757 101 c CB -1.576 40.828 42.510 -0.177 0.000 1.962 101 c HN 0.455 nan 8.230 nan 0.000 0.499 102 F N 0.588 120.635 119.950 0.162 0.000 2.163 102 F HA 0.021 4.548 4.527 0.001 0.000 0.297 102 F C 2.212 178.118 175.800 0.177 0.000 1.094 102 F CA 1.104 59.244 58.000 0.233 0.000 1.290 102 F CB -0.848 38.328 39.000 0.292 0.000 1.017 102 F HN 0.073 nan 8.300 nan 0.000 0.483 103 L N -0.057 121.329 121.223 0.272 0.000 2.046 103 L HA -0.222 4.119 4.340 0.002 0.000 0.208 103 L C 2.197 179.056 176.870 -0.018 0.000 1.077 103 L CA 1.680 56.548 54.840 0.046 0.000 0.747 103 L CB -1.743 40.253 42.059 -0.105 0.000 0.896 103 L HN 0.295 nan 8.230 nan 0.000 0.432 104 Q N -1.005 118.738 119.800 -0.095 0.000 2.368 104 Q HA -0.168 4.173 4.340 0.002 0.000 0.210 104 Q C 0.879 176.623 176.000 -0.426 0.000 0.982 104 Q CA 0.885 56.524 55.803 -0.274 0.000 0.884 104 Q CB 0.001 28.494 28.738 -0.408 0.000 0.933 104 Q HN 0.630 nan 8.270 nan 0.000 0.460 105 H N -0.710 118.411 119.070 0.085 0.000 2.581 105 H HA 0.202 4.759 4.556 0.002 0.000 0.275 105 H C -0.319 175.051 175.328 0.071 0.000 1.126 105 H CA -0.072 56.028 56.048 0.087 0.000 1.097 105 H CB 0.353 30.177 29.762 0.103 0.000 1.626 105 H HN 0.017 nan 8.280 nan 0.000 0.565 106 K N 2.270 122.714 120.400 0.074 0.000 2.250 106 K HA 0.033 4.354 4.320 0.002 0.000 0.285 106 K C -0.710 175.908 176.600 0.030 0.000 1.097 106 K CA -0.456 55.801 56.287 -0.049 0.000 0.913 106 K CB 0.306 32.621 32.500 -0.309 0.000 1.179 106 K HN -0.038 nan 8.250 nan 0.000 0.462 107 D N 3.974 124.406 120.400 0.053 0.000 2.349 107 D HA 0.016 4.657 4.640 0.002 0.000 0.266 107 D C 1.137 177.487 176.300 0.083 0.000 1.293 107 D CA 0.630 54.677 54.000 0.078 0.000 0.926 107 D CB 0.851 41.696 40.800 0.075 0.000 1.090 107 D HN 0.671 nan 8.370 nan 0.000 0.502 108 D N 3.401 123.901 120.400 0.167 0.000 2.311 108 D HA -0.200 4.441 4.640 0.002 0.000 0.212 108 D C 0.709 177.060 176.300 0.084 0.000 0.972 108 D CA 0.889 55.019 54.000 0.217 0.000 0.887 108 D CB -0.311 40.583 40.800 0.156 0.000 0.915 108 D HN 0.474 nan 8.370 nan 0.000 0.497 109 N N -0.531 118.190 118.700 0.035 0.000 2.839 109 N HA 0.228 4.969 4.740 0.002 0.000 0.230 109 N C -2.999 172.501 175.510 -0.016 0.000 1.388 109 N CA -1.124 51.920 53.050 -0.011 0.000 0.747 109 N CB 1.869 40.352 38.487 -0.007 0.000 1.411 109 N HN 0.056 nan 8.380 nan 0.000 0.556 110 P HA 0.187 nan 4.420 nan 0.000 0.273 110 P C -0.556 176.726 177.300 -0.030 0.000 1.250 110 P CA -0.232 62.857 63.100 -0.018 0.000 0.793 110 P CB 0.856 32.543 31.700 -0.022 0.000 1.011 111 N N 0.656 119.346 118.700 -0.017 0.000 2.623 111 N HA 0.155 4.896 4.740 0.002 0.000 0.263 111 N C 0.126 175.619 175.510 -0.028 0.000 1.218 111 N CA 0.055 53.093 53.050 -0.021 0.000 0.949 111 N CB -0.404 38.077 38.487 -0.011 0.000 1.270 111 N HN 0.341 nan 8.380 nan 0.000 0.507 112 L N 1.147 122.343 121.223 -0.045 0.000 2.417 112 L HA 0.298 4.639 4.340 0.002 0.000 0.268 112 L C -1.594 175.246 176.870 -0.050 0.000 1.158 112 L CA -1.498 53.310 54.840 -0.053 0.000 0.819 112 L CB -0.030 41.977 42.059 -0.087 0.000 1.112 112 L HN -0.065 nan 8.230 nan 0.000 0.458 113 P HA 0.138 nan 4.420 nan 0.000 0.271 113 P C -1.079 176.198 177.300 -0.039 0.000 1.218 113 P CA -0.613 62.469 63.100 -0.030 0.000 0.780 113 P CB 0.409 32.098 31.700 -0.017 0.000 0.901 114 R N 1.494 121.977 120.500 -0.029 0.000 2.679 114 R HA 0.224 4.565 4.340 0.002 0.000 0.268 114 R C -0.494 175.792 176.300 -0.024 0.000 1.044 114 R CA -0.590 55.493 56.100 -0.028 0.000 1.105 114 R CB -0.190 30.102 30.300 -0.013 0.000 0.989 114 R HN 0.208 nan 8.270 nan 0.000 0.447 115 L N 3.668 124.875 121.223 -0.028 0.000 2.313 115 L HA 0.152 4.493 4.340 0.002 0.000 0.282 115 L C -0.359 176.517 176.870 0.010 0.000 1.092 115 L CA -0.212 54.617 54.840 -0.019 0.000 0.831 115 L CB 1.490 43.528 42.059 -0.035 0.000 1.159 115 L HN 0.626 nan 8.230 nan 0.000 0.442 116 V N 3.647 123.573 119.914 0.020 0.000 2.439 116 V HA 0.548 4.669 4.120 0.002 0.000 0.282 116 V C 0.216 176.346 176.094 0.059 0.000 1.039 116 V CA -0.948 61.373 62.300 0.036 0.000 0.913 116 V CB 1.195 33.036 31.823 0.031 0.000 0.983 116 V HN 0.835 nan 8.190 nan 0.000 0.460 117 R N 5.167 125.710 120.500 0.071 0.000 2.316 117 R HA 0.440 4.781 4.340 0.002 0.000 0.314 117 R C -2.236 174.122 176.300 0.096 0.000 1.069 117 R CA -1.061 55.101 56.100 0.102 0.000 0.959 117 R CB 0.557 30.917 30.300 0.100 0.000 0.987 117 R HN 0.717 nan 8.270 nan 0.000 0.446 118 P HA 0.053 nan 4.420 nan 0.000 0.277 118 P C -0.941 176.420 177.300 0.102 0.000 1.276 118 P CA -0.576 62.588 63.100 0.107 0.000 0.788 118 P CB 0.523 32.302 31.700 0.131 0.000 1.114 119 E N -0.691 119.559 120.200 0.083 0.000 2.360 119 E HA 0.009 4.360 4.350 0.002 0.000 0.269 119 E C 1.528 178.179 176.600 0.084 0.000 1.022 119 E CA -0.216 56.224 56.400 0.067 0.000 0.887 119 E CB 0.452 30.182 29.700 0.049 0.000 0.990 119 E HN 0.215 nan 8.360 nan 0.000 0.426 120 V N 2.369 122.324 119.914 0.069 0.000 2.363 120 V HA -0.311 3.810 4.120 0.002 0.000 0.254 120 V C 1.855 177.994 176.094 0.075 0.000 1.074 120 V CA 2.321 64.664 62.300 0.072 0.000 1.069 120 V CB -0.413 31.425 31.823 0.025 0.000 0.659 120 V HN 0.702 nan 8.190 nan 0.000 0.455 121 D N -0.317 120.113 120.400 0.050 0.000 2.144 121 D HA -0.116 4.525 4.640 0.002 0.000 0.200 121 D C 2.184 178.510 176.300 0.044 0.000 0.978 121 D CA 1.677 55.699 54.000 0.037 0.000 0.833 121 D CB -0.340 40.471 40.800 0.020 0.000 0.961 121 D HN 0.515 nan 8.370 nan 0.000 0.470 122 V N -0.874 119.076 119.914 0.060 0.000 2.453 122 V HA -0.176 3.945 4.120 0.002 0.000 0.247 122 V C 2.171 178.315 176.094 0.083 0.000 1.048 122 V CA 1.103 63.443 62.300 0.066 0.000 1.049 122 V CB -0.492 31.376 31.823 0.075 0.000 0.672 122 V HN 0.041 nan 8.190 nan 0.000 0.457 123 M N -0.270 119.409 119.600 0.132 0.000 2.067 123 M HA -0.172 4.308 4.480 0.002 0.000 0.260 123 M C 2.474 178.720 176.300 -0.089 0.000 1.069 123 M CA 2.595 57.992 55.300 0.162 0.000 1.117 123 M CB -0.717 32.118 32.600 0.392 0.000 1.334 123 M HN 0.535 nan 8.290 nan 0.000 0.407 124 c N 0.037 118.671 118.600 0.058 0.000 2.413 124 c HA -0.153 4.418 4.570 0.002 0.000 0.276 124 c C 2.876 176.985 174.090 0.031 0.000 1.248 124 c CA 1.490 57.863 56.329 0.073 0.000 1.742 124 c CB -1.110 41.460 42.510 0.100 0.000 2.017 124 c HN 0.587 nan 8.230 nan 0.000 0.481 125 T N 0.886 115.439 114.554 -0.001 0.000 2.708 125 T HA -0.115 4.236 4.350 0.002 0.000 0.266 125 T C 2.092 176.779 174.700 -0.021 0.000 1.037 125 T CA 1.647 63.743 62.100 -0.008 0.000 1.146 125 T CB -0.406 68.458 68.868 -0.007 0.000 0.865 125 T HN 0.644 nan 8.240 nan 0.000 0.435 126 A N 1.010 123.785 122.820 -0.074 0.000 1.933 126 A HA -0.022 4.299 4.320 0.002 0.000 0.218 126 A C 1.998 179.418 177.584 -0.275 0.000 1.175 126 A CA 1.310 53.298 52.037 -0.082 0.000 0.628 126 A CB -0.906 18.131 19.000 0.061 0.000 0.814 126 A HN 0.487 nan 8.150 nan 0.000 0.444 127 F N 0.455 119.902 119.950 -0.839 0.000 2.075 127 F HA -0.212 4.316 4.527 0.002 0.000 0.297 127 F C 2.383 177.972 175.800 -0.350 0.000 1.113 127 F CA 2.271 59.686 58.000 -0.976 0.000 1.218 127 F CB -0.612 37.696 39.000 -1.153 0.000 0.984 127 F HN 0.526 nan 8.300 nan 0.000 0.472 128 H N -0.173 118.651 119.070 -0.410 0.000 2.387 128 H HA -0.124 4.433 4.556 0.002 0.000 0.299 128 H C 1.433 176.593 175.328 -0.279 0.000 1.090 128 H CA 2.035 57.856 56.048 -0.378 0.000 1.332 128 H CB -0.436 29.236 29.762 -0.149 0.000 1.386 128 H HN 0.264 nan 8.280 nan 0.000 0.516 129 D N 0.170 120.539 120.400 -0.051 0.000 2.194 129 D HA -0.069 4.572 4.640 0.002 0.000 0.204 129 D C 0.409 176.638 176.300 -0.118 0.000 0.964 129 D CA 0.840 54.813 54.000 -0.044 0.000 0.846 129 D CB 0.082 40.910 40.800 0.046 0.000 0.962 129 D HN 0.230 nan 8.370 nan 0.000 0.490 130 N N 0.124 118.746 118.700 -0.130 0.000 2.732 130 N HA -0.039 4.702 4.740 0.002 0.000 0.230 130 N C 0.414 175.895 175.510 -0.049 0.000 1.487 130 N CA -0.039 52.969 53.050 -0.069 0.000 0.765 130 N CB 0.570 39.069 38.487 0.020 0.000 1.384 130 N HN -0.028 nan 8.380 nan 0.000 0.530 131 E N 0.477 120.556 120.200 -0.202 0.000 2.086 131 E HA -0.239 4.112 4.350 0.002 0.000 0.200 131 E C 1.023 177.677 176.600 0.090 0.000 1.012 131 E CA 1.280 57.575 56.400 -0.176 0.000 0.812 131 E CB 0.261 29.704 29.700 -0.428 0.000 0.743 131 E HN 0.367 nan 8.360 nan 0.000 0.453 132 E N -0.150 120.083 120.200 0.055 0.000 2.070 132 E HA -0.194 4.157 4.350 0.002 0.000 0.197 132 E C 2.242 178.949 176.600 0.178 0.000 1.004 132 E CA 2.087 58.555 56.400 0.113 0.000 0.805 132 E CB -0.375 29.371 29.700 0.077 0.000 0.744 132 E HN 0.524 nan 8.360 nan 0.000 0.451 133 T N -1.779 112.884 114.554 0.183 0.000 3.023 133 T HA -0.075 4.276 4.350 0.002 0.000 0.266 133 T C 1.887 176.695 174.700 0.179 0.000 1.093 133 T CA 0.602 62.841 62.100 0.231 0.000 1.129 133 T CB -0.482 68.525 68.868 0.232 0.000 0.899 133 T HN 0.105 nan 8.240 nan 0.000 0.491 134 F N 1.989 121.973 119.950 0.055 0.000 2.146 134 F HA 0.226 4.754 4.527 0.002 0.000 0.298 134 F C 1.834 177.702 175.800 0.112 0.000 1.096 134 F CA 1.013 59.039 58.000 0.044 0.000 1.275 134 F CB -0.244 38.786 39.000 0.049 0.000 1.008 134 F HN 0.096 nan 8.300 nan 0.000 0.480 135 L N -0.335 121.041 121.223 0.254 0.000 2.240 135 L HA -0.105 4.236 4.340 0.002 0.000 0.211 135 L C 2.244 179.231 176.870 0.196 0.000 1.106 135 L CA 0.596 55.581 54.840 0.242 0.000 0.793 135 L CB -0.659 41.592 42.059 0.320 0.000 0.927 135 L HN -0.040 nan 8.230 nan 0.000 0.446 136 K N 0.589 121.100 120.400 0.184 0.000 2.155 136 K HA -0.115 4.206 4.320 0.002 0.000 0.203 136 K C 2.000 178.691 176.600 0.151 0.000 1.052 136 K CA 0.933 57.363 56.287 0.237 0.000 0.948 136 K CB -0.134 32.590 32.500 0.374 0.000 0.728 136 K HN 0.046 nan 8.250 nan 0.000 0.448 137 K N 0.513 120.809 120.400 -0.172 0.000 2.026 137 K HA -0.168 4.153 4.320 0.002 0.000 0.208 137 K C 2.173 178.678 176.600 -0.159 0.000 1.048 137 K CA 1.103 57.083 56.287 -0.510 0.000 0.929 137 K CB -0.545 31.587 32.500 -0.614 0.000 0.713 137 K HN 0.084 nan 8.250 nan 0.000 0.439 138 Y N 0.940 121.065 120.300 -0.291 0.000 2.081 138 Y HA -0.222 4.329 4.550 0.001 0.000 0.280 138 Y C 1.655 177.415 175.900 -0.233 0.000 1.163 138 Y CA 1.990 59.884 58.100 -0.343 0.000 1.135 138 Y CB -0.439 37.716 38.460 -0.508 0.000 0.970 138 Y HN 0.046 nan 8.280 nan 0.000 0.498 139 L N -0.904 120.201 121.223 -0.196 0.000 2.079 139 L HA -0.262 4.079 4.340 0.002 0.000 0.210 139 L C 2.408 179.189 176.870 -0.148 0.000 1.081 139 L CA 1.797 56.510 54.840 -0.212 0.000 0.752 139 L CB -0.798 41.272 42.059 0.019 0.000 0.896 139 L HN 0.418 nan 8.230 nan 0.000 0.433 140 Y N 0.980 121.190 120.300 -0.149 0.000 2.133 140 Y HA -0.239 4.312 4.550 0.002 0.000 0.287 140 Y C 2.565 178.365 175.900 -0.167 0.000 1.134 140 Y CA 1.576 59.618 58.100 -0.097 0.000 1.133 140 Y CB -0.128 38.379 38.460 0.078 0.000 0.987 140 Y HN 0.094 nan 8.280 nan 0.000 0.502 141 E N 0.355 120.321 120.200 -0.389 0.000 2.110 141 E HA -0.166 4.185 4.350 0.002 0.000 0.193 141 E C 2.277 178.621 176.600 -0.428 0.000 0.988 141 E CA 1.293 57.411 56.400 -0.471 0.000 0.804 141 E CB -0.264 29.264 29.700 -0.286 0.000 0.745 141 E HN 0.498 nan 8.360 nan 0.000 0.458 142 I N 0.875 121.166 120.570 -0.466 0.000 2.193 142 I HA -0.128 4.043 4.170 0.002 0.000 0.240 142 I C 2.427 178.385 176.117 -0.265 0.000 1.084 142 I CA 0.957 62.016 61.300 -0.401 0.000 1.365 142 I CB -1.598 36.010 38.000 -0.652 0.000 1.064 142 I HN -0.062 nan 8.210 nan 0.000 0.410 143 A N 2.144 124.798 122.820 -0.277 0.000 1.892 143 A HA -0.240 4.081 4.320 0.002 0.000 0.218 143 A C 2.405 179.874 177.584 -0.192 0.000 1.188 143 A CA 2.178 54.108 52.037 -0.180 0.000 0.631 143 A CB -0.785 18.133 19.000 -0.137 0.000 0.822 143 A HN 0.558 nan 8.150 nan 0.000 0.447 144 R N -0.752 119.576 120.500 -0.286 0.000 2.189 144 R HA -0.023 4.318 4.340 0.002 0.000 0.223 144 R C 1.699 177.843 176.300 -0.259 0.000 1.092 144 R CA 1.416 57.355 56.100 -0.269 0.000 0.989 144 R CB -0.315 29.759 30.300 -0.377 0.000 0.876 144 R HN 0.473 nan 8.270 nan 0.000 0.457 145 R N -0.171 120.130 120.500 -0.331 0.000 2.280 145 R HA 0.122 4.463 4.340 0.002 0.000 0.195 145 R C 0.018 175.889 176.300 -0.715 0.000 0.935 145 R CA 0.326 56.135 56.100 -0.485 0.000 1.033 145 R CB 0.369 30.335 30.300 -0.556 0.000 0.964 145 R HN 0.363 nan 8.270 nan 0.000 0.489 146 H N -0.548 118.440 119.070 -0.136 0.000 2.439 146 H HA 0.186 4.743 4.556 0.001 0.000 0.228 146 H C -2.173 173.140 175.328 -0.025 0.000 1.423 146 H CA -1.943 54.076 56.048 -0.048 0.000 1.386 146 H CB 1.376 31.074 29.762 -0.106 0.000 1.641 146 H HN -0.064 nan 8.280 nan 0.000 0.508 147 P HA -0.180 nan 4.420 nan 0.000 0.219 147 P C 0.583 177.639 177.300 -0.405 0.000 1.144 147 P CA 1.538 64.478 63.100 -0.266 0.000 0.806 147 P CB 0.024 31.499 31.700 -0.376 0.000 0.771 148 Y N -4.117 116.211 120.300 0.047 0.000 2.444 148 Y HA 0.260 4.811 4.550 0.002 0.000 0.249 148 Y C 0.979 176.954 175.900 0.125 0.000 1.134 148 Y CA -0.782 57.347 58.100 0.049 0.000 1.261 148 Y CB -0.383 38.092 38.460 0.026 0.000 1.143 148 Y HN -0.194 nan 8.280 nan 0.000 0.523 149 F N 1.233 121.261 119.950 0.130 0.000 2.608 149 F HA -0.081 4.446 4.527 0.001 0.000 0.380 149 F C 0.382 176.257 175.800 0.126 0.000 1.083 149 F CA -0.831 57.237 58.000 0.112 0.000 1.266 149 F CB 0.086 39.112 39.000 0.044 0.000 1.076 149 F HN 0.051 nan 8.300 nan 0.000 0.574 150 Y N 7.092 127.247 120.300 -0.241 0.000 2.713 150 Y HA 0.198 4.749 4.550 0.002 0.000 0.341 150 Y C 1.109 177.024 175.900 0.024 0.000 1.167 150 Y CA -0.316 57.710 58.100 -0.124 0.000 1.503 150 Y CB 0.211 38.554 38.460 -0.196 0.000 1.199 150 Y HN 0.774 nan 8.280 nan 0.000 0.525 151 A N 7.509 130.169 122.820 -0.266 0.000 1.909 151 A HA -0.252 4.069 4.320 0.002 0.000 0.221 151 A C -0.394 177.049 177.584 -0.236 0.000 1.223 151 A CA 2.270 54.179 52.037 -0.213 0.000 0.658 151 A CB -1.850 16.993 19.000 -0.263 0.000 0.831 151 A HN 0.708 nan 8.150 nan 0.000 0.462 152 P HA -0.134 nan 4.420 nan 0.000 0.216 152 P C 1.264 178.574 177.300 0.017 0.000 1.153 152 P CA 1.292 64.232 63.100 -0.267 0.000 0.848 152 P CB -0.067 31.415 31.700 -0.363 0.000 0.787 153 E N -0.689 119.582 120.200 0.117 0.000 2.118 153 E HA -0.169 4.182 4.350 0.002 0.000 0.195 153 E C 1.932 178.905 176.600 0.622 0.000 0.992 153 E CA 0.887 57.468 56.400 0.302 0.000 0.804 153 E CB -0.999 28.837 29.700 0.227 0.000 0.741 153 E HN 0.189 nan 8.360 nan 0.000 0.458 154 L N 0.736 122.328 121.223 0.615 0.000 2.046 154 L HA -0.146 4.195 4.340 0.002 0.000 0.208 154 L C 2.268 179.346 176.870 0.345 0.000 1.077 154 L CA 1.102 56.261 54.840 0.532 0.000 0.747 154 L CB -0.619 41.625 42.059 0.309 0.000 0.896 154 L HN 0.111 nan 8.230 nan 0.000 0.432 155 L N -1.387 119.971 121.223 0.226 0.000 2.083 155 L HA -0.206 4.135 4.340 0.002 0.000 0.209 155 L C 2.308 179.288 176.870 0.183 0.000 1.083 155 L CA 1.640 56.579 54.840 0.166 0.000 0.752 155 L CB -1.047 41.067 42.059 0.092 0.000 0.899 155 L HN 0.384 nan 8.230 nan 0.000 0.433 156 F N -0.968 118.995 119.950 0.022 0.000 2.171 156 F HA -0.268 4.260 4.527 0.002 0.000 0.300 156 F C 2.020 177.777 175.800 -0.071 0.000 1.090 156 F CA 1.499 59.426 58.000 -0.123 0.000 1.293 156 F CB -0.422 38.326 39.000 -0.419 0.000 1.013 156 F HN 0.068 nan 8.300 nan 0.000 0.486 157 F N 0.503 120.529 119.950 0.126 0.000 2.186 157 F HA -0.034 4.493 4.527 0.001 0.000 0.299 157 F C 2.577 178.432 175.800 0.090 0.000 1.090 157 F CA 1.207 59.252 58.000 0.074 0.000 1.307 157 F CB -1.235 37.883 39.000 0.196 0.000 1.019 157 F HN 0.078 nan 8.300 nan 0.000 0.489 158 A N 0.202 123.226 122.820 0.341 0.000 1.883 158 A HA -0.237 4.084 4.320 0.002 0.000 0.217 158 A C 2.208 179.920 177.584 0.214 0.000 1.186 158 A CA 1.850 54.091 52.037 0.340 0.000 0.624 158 A CB -0.643 18.534 19.000 0.294 0.000 0.822 158 A HN 0.349 nan 8.150 nan 0.000 0.444 159 K N -0.735 119.709 120.400 0.075 0.000 2.209 159 K HA -0.101 4.220 4.320 0.002 0.000 0.204 159 K C 2.153 178.730 176.600 -0.038 0.000 1.048 159 K CA 1.367 57.663 56.287 0.014 0.000 0.940 159 K CB -0.142 32.330 32.500 -0.047 0.000 0.729 159 K HN 0.404 nan 8.250 nan 0.000 0.451 160 R N -0.576 119.851 120.500 -0.122 0.000 2.153 160 R HA -0.074 4.267 4.340 0.002 0.000 0.218 160 R C 2.028 178.331 176.300 0.006 0.000 1.072 160 R CA 0.815 56.844 56.100 -0.118 0.000 0.990 160 R CB -0.184 29.983 30.300 -0.221 0.000 0.889 160 R HN 0.264 nan 8.270 nan 0.000 0.452 161 Y N 1.875 122.137 120.300 -0.064 0.000 2.145 161 Y HA -0.245 4.306 4.550 0.002 0.000 0.286 161 Y C 2.405 178.326 175.900 0.035 0.000 1.145 161 Y CA 1.599 59.648 58.100 -0.085 0.000 1.148 161 Y CB 0.127 38.402 38.460 -0.309 0.000 0.981 161 Y HN -0.146 nan 8.280 nan 0.000 0.507 162 K N 0.226 120.694 120.400 0.114 0.000 2.057 162 K HA -0.165 4.156 4.320 0.002 0.000 0.206 162 K C 2.181 178.792 176.600 0.018 0.000 1.050 162 K CA 1.095 57.446 56.287 0.106 0.000 0.935 162 K CB -0.353 32.269 32.500 0.202 0.000 0.715 162 K HN 0.394 nan 8.250 nan 0.000 0.439 163 A N 1.257 124.073 122.820 -0.007 0.000 1.902 163 A HA -0.113 4.208 4.320 0.002 0.000 0.217 163 A C 2.346 179.860 177.584 -0.116 0.000 1.181 163 A CA 1.881 53.897 52.037 -0.035 0.000 0.623 163 A CB -0.803 18.172 19.000 -0.041 0.000 0.818 163 A HN 0.484 nan 8.150 nan 0.000 0.443 164 A N -1.263 121.434 122.820 -0.205 0.000 1.940 164 A HA -0.049 4.272 4.320 0.002 0.000 0.219 164 A C 1.953 179.230 177.584 -0.513 0.000 1.176 164 A CA 1.660 53.485 52.037 -0.353 0.000 0.631 164 A CB -0.710 18.014 19.000 -0.460 0.000 0.814 164 A HN 0.481 nan 8.150 nan 0.000 0.446 165 F N -0.096 119.541 119.950 -0.523 0.000 2.187 165 F HA -0.061 4.467 4.527 0.002 0.000 0.295 165 F C 2.783 178.284 175.800 -0.499 0.000 1.091 165 F CA 1.714 59.253 58.000 -0.768 0.000 1.308 165 F CB -0.886 37.134 39.000 -1.633 0.000 1.030 165 F HN 0.104 nan 8.300 nan 0.000 0.487 166 T N -0.544 113.950 114.554 -0.100 0.000 2.684 166 T HA -0.263 4.088 4.350 0.002 0.000 0.267 166 T C 1.936 176.667 174.700 0.053 0.000 1.036 166 T CA 1.837 64.026 62.100 0.148 0.000 1.148 166 T CB -0.302 68.664 68.868 0.162 0.000 0.863 166 T HN 0.347 nan 8.240 nan 0.000 0.436 167 E N -0.507 119.674 120.200 -0.030 0.000 2.072 167 E HA -0.113 4.238 4.350 0.002 0.000 0.190 167 E C 2.128 178.691 176.600 -0.061 0.000 0.982 167 E CA 1.145 57.521 56.400 -0.040 0.000 0.803 167 E CB -0.095 29.567 29.700 -0.062 0.000 0.755 167 E HN 0.471 nan 8.360 nan 0.000 0.453 168 c N -0.013 118.512 118.600 -0.126 0.000 2.512 168 c HA 0.076 4.647 4.570 0.002 0.000 0.276 168 c C 2.606 176.647 174.090 -0.081 0.000 1.368 168 c CA -0.220 56.031 56.329 -0.131 0.000 1.755 168 c CB -0.686 41.688 42.510 -0.226 0.000 2.008 168 c HN 0.621 nan 8.230 nan 0.000 0.511 169 c N 0.570 119.146 118.600 -0.040 0.000 2.472 169 c HA -0.062 4.509 4.570 0.002 0.000 0.278 169 c C 2.495 176.611 174.090 0.043 0.000 1.447 169 c CA 0.867 57.216 56.329 0.034 0.000 1.773 169 c CB -1.602 40.996 42.510 0.148 0.000 1.793 169 c HN 0.655 nan 8.230 nan 0.000 0.544 170 Q N 0.522 120.343 119.800 0.035 0.000 2.402 170 Q HA 0.240 4.581 4.340 0.002 0.000 0.206 170 Q C 1.135 177.139 176.000 0.006 0.000 0.919 170 Q CA 0.077 55.898 55.803 0.030 0.000 0.923 170 Q CB 0.060 28.822 28.738 0.040 0.000 1.048 170 Q HN 0.642 nan 8.270 nan 0.000 0.515 171 A N 0.661 123.476 122.820 -0.009 0.000 2.492 171 A HA 0.300 4.621 4.320 0.002 0.000 0.236 171 A C 1.203 178.778 177.584 -0.015 0.000 1.078 171 A CA 0.625 52.652 52.037 -0.017 0.000 0.773 171 A CB 0.212 19.192 19.000 -0.033 0.000 1.023 171 A HN 0.357 nan 8.150 nan 0.000 0.504 172 A N 0.306 123.117 122.820 -0.014 0.000 1.898 172 A HA 0.034 4.355 4.320 0.002 0.000 0.216 172 A C 0.972 178.547 177.584 -0.016 0.000 1.181 172 A CA 1.915 53.944 52.037 -0.013 0.000 0.620 172 A CB -0.259 18.734 19.000 -0.011 0.000 0.819 172 A HN 0.792 nan 8.150 nan 0.000 0.442 173 D N -0.982 119.406 120.400 -0.020 0.000 2.485 173 D HA 0.369 5.009 4.640 0.002 0.000 0.256 173 D C 0.838 177.120 176.300 -0.032 0.000 1.141 173 D CA -0.271 53.716 54.000 -0.022 0.000 0.942 173 D CB 0.448 41.236 40.800 -0.020 0.000 1.003 173 D HN 0.231 nan 8.370 nan 0.000 0.507 174 K N 1.372 121.753 120.400 -0.032 0.000 2.034 174 K HA -0.229 4.092 4.320 0.002 0.000 0.214 174 K C 1.946 178.509 176.600 -0.061 0.000 1.051 174 K CA 1.724 57.983 56.287 -0.047 0.000 0.931 174 K CB -0.088 32.393 32.500 -0.032 0.000 0.715 174 K HN 0.391 nan 8.250 nan 0.000 0.446 175 A N 1.575 124.369 122.820 -0.043 0.000 1.865 175 A HA -0.190 4.131 4.320 0.002 0.000 0.217 175 A C 2.436 179.990 177.584 -0.050 0.000 1.191 175 A CA 2.176 54.187 52.037 -0.044 0.000 0.623 175 A CB -1.081 17.905 19.000 -0.024 0.000 0.826 175 A HN 0.386 nan 8.150 nan 0.000 0.444 176 A N -1.676 121.120 122.820 -0.039 0.000 2.076 176 A HA -0.185 4.136 4.320 0.002 0.000 0.220 176 A C 2.306 179.861 177.584 -0.049 0.000 1.160 176 A CA 1.872 53.887 52.037 -0.036 0.000 0.653 176 A CB -1.117 17.866 19.000 -0.027 0.000 0.801 176 A HN 0.815 nan 8.150 nan 0.000 0.455 177 c N -2.047 116.513 118.600 -0.066 0.000 2.541 177 c HA 0.275 4.846 4.570 0.002 0.000 0.284 177 c C 2.324 176.336 174.090 -0.129 0.000 1.341 177 c CA 0.830 57.108 56.329 -0.086 0.000 1.732 177 c CB -1.061 41.398 42.510 -0.086 0.000 2.126 177 c HN 0.561 nan 8.230 nan 0.000 0.505 178 L N 0.881 122.004 121.223 -0.167 0.000 1.993 178 L HA 0.119 4.460 4.340 0.002 0.000 0.206 178 L C 2.260 179.013 176.870 -0.195 0.000 1.074 178 L CA 1.834 56.519 54.840 -0.260 0.000 0.746 178 L CB -1.143 40.719 42.059 -0.329 0.000 0.896 178 L HN 0.208 nan 8.230 nan 0.000 0.435 179 L N 0.650 121.798 121.223 -0.125 0.000 2.040 179 L HA -0.257 4.084 4.340 0.002 0.000 0.228 179 L C -0.373 176.466 176.870 -0.052 0.000 1.092 179 L CA 3.024 57.822 54.840 -0.070 0.000 0.805 179 L CB -2.555 39.483 42.059 -0.036 0.000 0.905 179 L HN 0.302 nan 8.230 nan 0.000 0.443 180 P HA -0.215 nan 4.420 nan 0.000 0.215 180 P C 1.474 178.760 177.300 -0.023 0.000 1.153 180 P CA 1.739 64.825 63.100 -0.023 0.000 0.853 180 P CB -0.057 31.630 31.700 -0.021 0.000 0.788 181 K N -0.505 119.858 120.400 -0.062 0.000 2.097 181 K HA -0.042 4.279 4.320 0.002 0.000 0.206 181 K C 2.411 178.989 176.600 -0.037 0.000 1.049 181 K CA 0.969 57.219 56.287 -0.061 0.000 0.933 181 K CB -0.495 31.925 32.500 -0.132 0.000 0.717 181 K HN 0.176 nan 8.250 nan 0.000 0.442 182 L N 0.979 122.163 121.223 -0.066 0.000 2.027 182 L HA -0.198 4.143 4.340 0.002 0.000 0.206 182 L C 1.923 178.827 176.870 0.056 0.000 1.074 182 L CA 1.132 55.971 54.840 -0.001 0.000 0.745 182 L CB -0.428 41.619 42.059 -0.021 0.000 0.898 182 L HN 0.199 nan 8.230 nan 0.000 0.433 183 D N -0.168 120.254 120.400 0.036 0.000 2.149 183 D HA -0.232 4.409 4.640 0.002 0.000 0.198 183 D C 2.029 178.372 176.300 0.070 0.000 0.990 183 D CA 1.177 55.208 54.000 0.051 0.000 0.839 183 D CB 0.034 40.857 40.800 0.038 0.000 0.948 183 D HN 0.362 nan 8.370 nan 0.000 0.460 184 E N 0.251 120.494 120.200 0.073 0.000 2.106 184 E HA -0.108 4.243 4.350 0.002 0.000 0.192 184 E C 2.412 179.104 176.600 0.153 0.000 0.984 184 E CA 0.257 56.718 56.400 0.103 0.000 0.806 184 E CB -0.004 29.751 29.700 0.091 0.000 0.750 184 E HN 0.231 nan 8.360 nan 0.000 0.458 185 L N 0.594 121.913 121.223 0.161 0.000 2.017 185 L HA -0.202 4.139 4.340 0.002 0.000 0.208 185 L C 2.975 179.946 176.870 0.168 0.000 1.073 185 L CA 1.364 56.350 54.840 0.244 0.000 0.745 185 L CB -0.428 41.785 42.059 0.256 0.000 0.894 185 L HN 0.153 nan 8.230 nan 0.000 0.432 186 R N 0.178 120.741 120.500 0.106 0.000 2.080 186 R HA -0.214 4.127 4.340 0.002 0.000 0.236 186 R C 1.894 178.210 176.300 0.027 0.000 1.137 186 R CA 2.246 58.367 56.100 0.035 0.000 0.943 186 R CB -0.317 30.013 30.300 0.050 0.000 0.846 186 R HN 0.330 nan 8.270 nan 0.000 0.431 187 D N 0.513 120.960 120.400 0.078 0.000 2.103 187 D HA -0.187 4.454 4.640 0.002 0.000 0.190 187 D C 1.876 178.258 176.300 0.136 0.000 0.997 187 D CA 1.640 55.698 54.000 0.097 0.000 0.833 187 D CB -0.381 40.485 40.800 0.110 0.000 0.961 187 D HN 0.439 nan 8.370 nan 0.000 0.447 188 E N 0.087 120.414 120.200 0.212 0.000 2.118 188 E HA -0.125 4.226 4.350 0.002 0.000 0.195 188 E C 2.156 178.920 176.600 0.272 0.000 0.992 188 E CA 1.018 57.614 56.400 0.327 0.000 0.804 188 E CB -0.242 29.752 29.700 0.490 0.000 0.741 188 E HN 0.309 nan 8.360 nan 0.000 0.458 189 G N 1.466 110.244 108.800 -0.037 0.000 2.421 189 G HA2 -0.273 3.688 3.960 0.002 0.000 0.216 189 G HA3 -0.273 3.688 3.960 0.002 0.000 0.216 189 G C 1.478 176.238 174.900 -0.233 0.000 1.171 189 G CA 0.707 45.483 45.100 -0.540 0.000 0.775 189 G HN 0.114 nan 8.290 nan 0.000 0.543 190 K N 0.518 120.839 120.400 -0.131 0.000 2.097 190 K HA 0.085 4.406 4.320 0.002 0.000 0.206 190 K C 2.918 179.543 176.600 0.042 0.000 1.049 190 K CA 0.953 57.206 56.287 -0.058 0.000 0.933 190 K CB -0.193 32.300 32.500 -0.013 0.000 0.717 190 K HN 0.269 nan 8.250 nan 0.000 0.442 191 A N 0.663 123.540 122.820 0.096 0.000 1.877 191 A HA -0.210 4.111 4.320 0.002 0.000 0.216 191 A C 2.215 179.881 177.584 0.137 0.000 1.186 191 A CA 2.111 54.227 52.037 0.131 0.000 0.620 191 A CB -0.917 18.192 19.000 0.183 0.000 0.822 191 A HN 0.284 nan 8.150 nan 0.000 0.443 192 S N -0.700 115.123 115.700 0.205 0.000 2.359 192 S HA -0.179 4.292 4.470 0.002 0.000 0.224 192 S C 2.376 177.100 174.600 0.206 0.000 1.035 192 S CA 2.114 60.461 58.200 0.244 0.000 1.018 192 S CB -0.529 62.951 63.200 0.466 0.000 0.876 192 S HN 0.657 nan 8.310 nan 0.000 0.448 193 S N 0.806 116.689 115.700 0.305 0.000 2.353 193 S HA -0.060 4.411 4.470 0.002 0.000 0.222 193 S C 2.133 176.818 174.600 0.141 0.000 1.035 193 S CA 1.603 59.976 58.200 0.290 0.000 1.025 193 S CB -0.921 62.376 63.200 0.162 0.000 0.902 193 S HN 0.714 nan 8.310 nan 0.000 0.440 194 A N 1.268 124.149 122.820 0.101 0.000 1.940 194 A HA -0.139 4.182 4.320 0.002 0.000 0.219 194 A C 2.140 179.748 177.584 0.040 0.000 1.176 194 A CA 1.777 53.854 52.037 0.066 0.000 0.631 194 A CB -0.559 18.476 19.000 0.058 0.000 0.814 194 A HN 0.670 nan 8.150 nan 0.000 0.446 195 K N -0.782 119.642 120.400 0.040 0.000 2.057 195 K HA -0.143 4.178 4.320 0.002 0.000 0.206 195 K C 2.338 178.935 176.600 -0.005 0.000 1.050 195 K CA 1.463 57.753 56.287 0.006 0.000 0.935 195 K CB -0.225 32.279 32.500 0.007 0.000 0.715 195 K HN 0.589 nan 8.250 nan 0.000 0.439 196 Q N 0.542 120.347 119.800 0.009 0.000 2.096 196 Q HA -0.156 4.185 4.340 0.002 0.000 0.204 196 Q C 2.178 178.174 176.000 -0.007 0.000 0.982 196 Q CA 1.484 57.285 55.803 -0.003 0.000 0.850 196 Q CB -0.017 28.699 28.738 -0.037 0.000 0.901 196 Q HN 0.252 nan 8.270 nan 0.000 0.422 197 R N -0.067 120.434 120.500 0.002 0.000 2.075 197 R HA -0.125 4.216 4.340 0.002 0.000 0.232 197 R C 2.304 178.576 176.300 -0.046 0.000 1.126 197 R CA 0.845 56.928 56.100 -0.029 0.000 0.963 197 R CB -0.366 29.932 30.300 -0.004 0.000 0.858 197 R HN 0.173 nan 8.270 nan 0.000 0.435 198 L N 1.836 123.039 121.223 -0.033 0.000 2.012 198 L HA -0.192 4.149 4.340 0.002 0.000 0.210 198 L C 1.795 178.622 176.870 -0.073 0.000 1.073 198 L CA 1.874 56.686 54.840 -0.046 0.000 0.748 198 L CB -0.274 41.760 42.059 -0.041 0.000 0.891 198 L HN -0.011 nan 8.230 nan 0.000 0.431 199 K N -1.470 118.881 120.400 -0.081 0.000 2.057 199 K HA -0.164 4.157 4.320 0.002 0.000 0.207 199 K C 2.122 178.673 176.600 -0.083 0.000 1.049 199 K CA 1.642 57.873 56.287 -0.093 0.000 0.931 199 K CB -0.515 31.953 32.500 -0.052 0.000 0.714 199 K HN 0.435 nan 8.250 nan 0.000 0.440 200 c N 0.612 119.167 118.600 -0.076 0.000 2.429 200 c HA -0.080 4.491 4.570 0.002 0.000 0.277 200 c C 2.917 176.928 174.090 -0.132 0.000 1.262 200 c CA 0.808 57.069 56.329 -0.114 0.000 1.733 200 c CB -0.905 41.535 42.510 -0.118 0.000 2.010 200 c HN 0.544 nan 8.230 nan 0.000 0.483 201 A N 0.641 123.390 122.820 -0.118 0.000 1.877 201 A HA -0.159 4.162 4.320 0.002 0.000 0.216 201 A C 2.257 179.748 177.584 -0.155 0.000 1.186 201 A CA 2.326 54.283 52.037 -0.133 0.000 0.620 201 A CB -0.852 18.082 19.000 -0.110 0.000 0.822 201 A HN 0.558 nan 8.150 nan 0.000 0.443 202 S N -0.189 115.456 115.700 -0.093 0.000 2.353 202 S HA -0.156 4.315 4.470 0.002 0.000 0.222 202 S C 1.851 176.447 174.600 -0.006 0.000 1.035 202 S CA 1.417 59.617 58.200 0.000 0.000 1.025 202 S CB -0.553 62.704 63.200 0.095 0.000 0.902 202 S HN 0.504 nan 8.310 nan 0.000 0.440 203 L N 1.099 122.281 121.223 -0.068 0.000 2.127 203 L HA -0.268 4.072 4.340 0.002 0.000 0.211 203 L C 3.145 179.946 176.870 -0.116 0.000 1.089 203 L CA 1.822 56.581 54.840 -0.134 0.000 0.757 203 L CB -0.848 41.001 42.059 -0.352 0.000 0.899 203 L HN 0.554 nan 8.230 nan 0.000 0.434 204 Q N 0.196 119.909 119.800 -0.144 0.000 1.994 204 Q HA -0.223 4.118 4.340 0.002 0.000 0.198 204 Q C 2.119 178.018 176.000 -0.167 0.000 0.976 204 Q CA 1.670 57.386 55.803 -0.146 0.000 0.828 204 Q CB -0.495 28.152 28.738 -0.152 0.000 0.894 204 Q HN 0.508 nan 8.270 nan 0.000 0.432 205 K N -0.222 120.006 120.400 -0.287 0.000 1.964 205 K HA 0.009 4.330 4.320 0.002 0.000 0.218 205 K C 1.891 178.320 176.600 -0.285 0.000 1.043 205 K CA 1.601 57.631 56.287 -0.429 0.000 0.966 205 K CB -0.447 31.495 32.500 -0.929 0.000 0.739 205 K HN 0.486 nan 8.250 nan 0.000 0.443 206 F N 1.481 121.430 119.950 -0.002 0.000 2.722 206 F HA 0.001 4.530 4.527 0.004 0.000 0.298 206 F C 1.376 177.194 175.800 0.029 0.000 1.175 206 F CA 0.152 58.162 58.000 0.018 0.000 1.462 206 F CB -0.542 38.475 39.000 0.028 0.000 1.111 206 F HN 0.328 nan 8.300 nan 0.000 0.592 207 G N 0.908 109.786 108.800 0.130 0.000 2.846 207 G HA2 -0.322 3.639 3.960 0.002 0.000 0.660 207 G HA3 -0.322 3.639 3.960 0.002 0.000 0.660 207 G C 0.365 175.342 174.900 0.129 0.000 1.464 207 G CA 0.071 45.228 45.100 0.095 0.000 0.891 207 G HN 0.356 nan 8.290 nan 0.000 0.552 208 E N -0.234 120.021 120.200 0.091 0.000 2.051 208 E HA -0.169 4.182 4.350 0.002 0.000 0.192 208 E C 2.532 179.243 176.600 0.186 0.000 0.991 208 E CA 1.320 57.795 56.400 0.125 0.000 0.799 208 E CB -0.083 29.657 29.700 0.068 0.000 0.748 208 E HN 0.553 nan 8.360 nan 0.000 0.449 209 R N 0.150 120.734 120.500 0.140 0.000 2.094 209 R HA -0.212 4.129 4.340 0.002 0.000 0.239 209 R C 2.243 178.634 176.300 0.151 0.000 1.137 209 R CA 1.720 57.900 56.100 0.133 0.000 0.943 209 R CB -0.455 29.908 30.300 0.106 0.000 0.850 209 R HN 0.223 nan 8.270 nan 0.000 0.433 210 A N -0.044 122.872 122.820 0.161 0.000 2.024 210 A HA -0.186 4.135 4.320 0.002 0.000 0.220 210 A C 1.963 179.663 177.584 0.193 0.000 1.164 210 A CA 1.274 53.402 52.037 0.152 0.000 0.643 210 A CB -0.696 18.392 19.000 0.148 0.000 0.806 210 A HN 0.561 nan 8.150 nan 0.000 0.451 211 F N 0.494 120.501 119.950 0.094 0.000 2.128 211 F HA -0.040 4.489 4.527 0.002 0.000 0.295 211 F C 2.148 178.025 175.800 0.129 0.000 1.100 211 F CA 1.843 59.893 58.000 0.082 0.000 1.260 211 F CB -0.145 38.861 39.000 0.011 0.000 1.009 211 F HN 0.080 nan 8.300 nan 0.000 0.476 212 K N 0.186 120.692 120.400 0.176 0.000 2.103 212 K HA -0.180 4.141 4.320 0.002 0.000 0.207 212 K C 2.255 178.868 176.600 0.022 0.000 1.048 212 K CA 1.172 57.513 56.287 0.089 0.000 0.930 212 K CB -0.533 32.045 32.500 0.130 0.000 0.716 212 K HN 0.363 nan 8.250 nan 0.000 0.444 213 A N 0.848 123.701 122.820 0.055 0.000 1.858 213 A HA -0.204 4.117 4.320 0.002 0.000 0.216 213 A C 1.933 179.502 177.584 -0.026 0.000 1.190 213 A CA 1.362 53.420 52.037 0.036 0.000 0.617 213 A CB -1.068 17.966 19.000 0.056 0.000 0.827 213 A HN 0.570 nan 8.150 nan 0.000 0.443 214 W N 0.571 121.747 121.300 -0.206 0.000 2.321 214 W HA -0.230 4.430 4.660 -0.000 0.000 0.306 214 W C 2.499 178.832 176.519 -0.310 0.000 1.217 214 W CA 2.698 59.881 57.345 -0.269 0.000 1.257 214 W CB -0.116 29.130 29.460 -0.357 0.000 1.145 214 W HN 0.383 nan 8.180 nan 0.000 0.509 215 A N -0.780 121.969 122.820 -0.118 0.000 1.898 215 A HA -0.145 4.176 4.320 0.002 0.000 0.216 215 A C 1.989 179.476 177.584 -0.162 0.000 1.181 215 A CA 1.988 53.928 52.037 -0.161 0.000 0.620 215 A CB -1.191 17.701 19.000 -0.180 0.000 0.819 215 A HN 0.149 nan 8.150 nan 0.000 0.442 216 V N -0.010 119.844 119.914 -0.100 0.000 2.287 216 V HA -0.290 3.831 4.120 0.002 0.000 0.248 216 V C 3.058 179.100 176.094 -0.087 0.000 1.053 216 V CA 2.064 64.344 62.300 -0.034 0.000 1.027 216 V CB -1.226 30.632 31.823 0.057 0.000 0.646 216 V HN 0.627 nan 8.190 nan 0.000 0.447 217 A N 0.127 122.828 122.820 -0.200 0.000 1.858 217 A HA -0.262 4.059 4.320 0.002 0.000 0.216 217 A C 2.304 179.673 177.584 -0.359 0.000 1.190 217 A CA 2.227 54.097 52.037 -0.278 0.000 0.617 217 A CB -0.583 18.196 19.000 -0.369 0.000 0.827 217 A HN 0.449 nan 8.150 nan 0.000 0.443 218 R N -0.041 120.134 120.500 -0.542 0.000 2.083 218 R HA -0.016 4.325 4.340 0.002 0.000 0.237 218 R C 1.943 178.014 176.300 -0.381 0.000 1.137 218 R CA 1.706 57.474 56.100 -0.553 0.000 0.951 218 R CB -0.831 28.998 30.300 -0.784 0.000 0.851 218 R HN 0.519 nan 8.270 nan 0.000 0.434 219 L N -0.186 120.867 121.223 -0.285 0.000 2.201 219 L HA -0.113 4.228 4.340 0.002 0.000 0.212 219 L C 2.159 178.928 176.870 -0.169 0.000 1.105 219 L CA 1.312 56.008 54.840 -0.239 0.000 0.775 219 L CB -0.274 41.763 42.059 -0.038 0.000 0.913 219 L HN 0.232 nan 8.230 nan 0.000 0.440 220 S N -0.658 114.987 115.700 -0.093 0.000 2.387 220 S HA -0.173 4.298 4.470 0.002 0.000 0.226 220 S C 1.886 176.396 174.600 -0.150 0.000 1.026 220 S CA 0.982 59.164 58.200 -0.030 0.000 0.972 220 S CB -0.069 63.123 63.200 -0.014 0.000 0.814 220 S HN 0.470 nan 8.310 nan 0.000 0.477 221 Q N 0.585 120.253 119.800 -0.220 0.000 2.119 221 Q HA -0.005 4.336 4.340 0.002 0.000 0.201 221 Q C 2.392 178.247 176.000 -0.242 0.000 0.972 221 Q CA 0.930 56.596 55.803 -0.229 0.000 0.847 221 Q CB -0.109 28.485 28.738 -0.242 0.000 0.903 221 Q HN 0.400 nan 8.270 nan 0.000 0.433 222 R N -0.200 120.082 120.500 -0.363 0.000 2.062 222 R HA -0.027 4.314 4.340 0.002 0.000 0.229 222 R C 0.187 176.286 176.300 -0.334 0.000 1.128 222 R CA 0.787 56.578 56.100 -0.516 0.000 0.960 222 R CB 0.238 29.929 30.300 -1.015 0.000 0.855 222 R HN 0.134 nan 8.270 nan 0.000 0.432 223 F N 1.095 121.023 119.950 -0.037 0.000 2.532 223 F HA 0.312 4.840 4.527 0.002 0.000 0.313 223 F C -1.651 174.151 175.800 0.002 0.000 1.301 223 F CA -3.181 54.814 58.000 -0.009 0.000 1.154 223 F CB 0.914 39.925 39.000 0.018 0.000 1.335 223 F HN -0.068 nan 8.300 nan 0.000 0.542 224 P HA -0.159 nan 4.420 nan 0.000 0.225 224 P C 0.879 178.203 177.300 0.040 0.000 1.148 224 P CA 1.292 64.387 63.100 -0.008 0.000 0.779 224 P CB 0.338 31.986 31.700 -0.087 0.000 0.780 225 K N -0.630 119.826 120.400 0.093 0.000 2.356 225 K HA 0.223 4.544 4.320 0.002 0.000 0.195 225 K C 1.192 177.867 176.600 0.126 0.000 1.037 225 K CA -0.123 56.214 56.287 0.084 0.000 1.014 225 K CB 0.121 32.651 32.500 0.051 0.000 0.815 225 K HN 0.058 nan 8.250 nan 0.000 0.507 226 A N 1.874 124.797 122.820 0.171 0.000 2.425 226 A HA 0.060 4.381 4.320 0.002 0.000 0.242 226 A C -0.043 177.673 177.584 0.221 0.000 1.077 226 A CA -0.231 51.899 52.037 0.154 0.000 0.781 226 A CB 0.310 19.393 19.000 0.138 0.000 1.020 226 A HN 0.132 nan 8.150 nan 0.000 0.494 227 E N 0.282 120.552 120.200 0.117 0.000 2.390 227 E HA 0.236 4.587 4.350 0.002 0.000 0.261 227 E C 0.511 177.068 176.600 -0.071 0.000 1.076 227 E CA -0.162 56.287 56.400 0.082 0.000 0.905 227 E CB 0.222 29.951 29.700 0.049 0.000 0.984 227 E HN 0.492 nan 8.360 nan 0.000 0.427 228 F N 3.716 123.404 119.950 -0.437 0.000 2.126 228 F HA -0.199 4.329 4.527 0.002 0.000 0.299 228 F C 1.810 177.439 175.800 -0.284 0.000 1.096 228 F CA 2.129 59.700 58.000 -0.715 0.000 1.255 228 F CB -0.547 38.038 39.000 -0.693 0.000 0.997 228 F HN 0.571 nan 8.300 nan 0.000 0.479 229 A N -0.185 122.526 122.820 -0.182 0.000 1.917 229 A HA -0.289 4.032 4.320 0.002 0.000 0.219 229 A C 2.101 179.559 177.584 -0.211 0.000 1.182 229 A CA 2.091 54.020 52.037 -0.180 0.000 0.633 229 A CB -1.020 17.964 19.000 -0.027 0.000 0.819 229 A HN 0.470 nan 8.150 nan 0.000 0.448 230 E N -0.332 119.788 120.200 -0.133 0.000 2.047 230 E HA -0.101 4.250 4.350 0.002 0.000 0.191 230 E C 1.932 178.466 176.600 -0.109 0.000 0.987 230 E CA 1.389 57.749 56.400 -0.066 0.000 0.799 230 E CB -0.386 29.312 29.700 -0.003 0.000 0.752 230 E HN 0.273 nan 8.360 nan 0.000 0.449 231 V N 0.141 119.953 119.914 -0.170 0.000 2.332 231 V HA -0.263 3.858 4.120 0.002 0.000 0.248 231 V C 2.355 178.296 176.094 -0.255 0.000 1.055 231 V CA 1.921 64.135 62.300 -0.142 0.000 1.038 231 V CB -0.674 31.080 31.823 -0.115 0.000 0.651 231 V HN 0.217 nan 8.190 nan 0.000 0.450 232 S N -0.708 114.696 115.700 -0.493 0.000 2.348 232 S HA -0.224 4.247 4.470 0.002 0.000 0.221 232 S C 2.145 176.617 174.600 -0.213 0.000 1.033 232 S CA 1.525 59.473 58.200 -0.420 0.000 1.010 232 S CB -0.342 62.531 63.200 -0.546 0.000 0.891 232 S HN 0.454 nan 8.310 nan 0.000 0.442 233 K N 1.285 121.569 120.400 -0.194 0.000 2.020 233 K HA -0.101 4.220 4.320 0.002 0.000 0.212 233 K C 2.037 178.544 176.600 -0.156 0.000 1.050 233 K CA 1.372 57.560 56.287 -0.164 0.000 0.929 233 K CB -0.690 31.709 32.500 -0.169 0.000 0.714 233 K HN 0.359 nan 8.250 nan 0.000 0.443 234 L N 0.442 121.594 121.223 -0.119 0.000 2.017 234 L HA -0.188 4.153 4.340 0.002 0.000 0.208 234 L C 2.580 179.443 176.870 -0.011 0.000 1.073 234 L CA 0.937 55.745 54.840 -0.054 0.000 0.745 234 L CB -0.625 41.456 42.059 0.037 0.000 0.894 234 L HN -0.055 nan 8.230 nan 0.000 0.432 235 V N -0.225 119.676 119.914 -0.021 0.000 2.332 235 V HA -0.318 3.803 4.120 0.002 0.000 0.248 235 V C 2.601 178.721 176.094 0.044 0.000 1.055 235 V CA 2.440 64.747 62.300 0.012 0.000 1.038 235 V CB -0.820 30.991 31.823 -0.021 0.000 0.651 235 V HN 0.504 nan 8.190 nan 0.000 0.450 236 T N -0.226 114.326 114.554 -0.002 0.000 2.622 236 T HA -0.210 4.141 4.350 0.002 0.000 0.266 236 T C 1.657 176.367 174.700 0.017 0.000 1.047 236 T CA 1.835 63.940 62.100 0.008 0.000 1.159 236 T CB -0.443 68.405 68.868 -0.033 0.000 0.863 236 T HN 0.502 nan 8.240 nan 0.000 0.422 237 D N 0.851 121.237 120.400 -0.023 0.000 2.178 237 D HA -0.030 4.611 4.640 0.002 0.000 0.201 237 D C 1.989 178.314 176.300 0.042 0.000 0.980 237 D CA 0.475 54.462 54.000 -0.021 0.000 0.842 237 D CB -0.415 40.333 40.800 -0.088 0.000 0.948 237 D HN 0.178 nan 8.370 nan 0.000 0.472 238 L N 0.680 121.958 121.223 0.092 0.000 2.141 238 L HA -0.071 4.270 4.340 0.002 0.000 0.209 238 L C 2.065 179.110 176.870 0.292 0.000 1.094 238 L CA 1.515 56.471 54.840 0.194 0.000 0.763 238 L CB -0.628 41.555 42.059 0.208 0.000 0.908 238 L HN -0.097 nan 8.230 nan 0.000 0.437 239 T N -0.825 113.880 114.554 0.252 0.000 2.857 239 T HA -0.171 4.180 4.350 0.002 0.000 0.266 239 T C 1.883 176.622 174.700 0.066 0.000 1.048 239 T CA 1.403 63.642 62.100 0.231 0.000 1.139 239 T CB -0.074 68.933 68.868 0.231 0.000 0.874 239 T HN 0.303 nan 8.240 nan 0.000 0.455 240 K N 0.850 121.281 120.400 0.052 0.000 2.025 240 K HA -0.072 4.249 4.320 0.002 0.000 0.207 240 K C 2.218 178.819 176.600 0.000 0.000 1.049 240 K CA 0.959 57.251 56.287 0.007 0.000 0.933 240 K CB -0.315 32.185 32.500 0.001 0.000 0.714 240 K HN 0.104 nan 8.250 nan 0.000 0.438 241 V N 1.360 121.285 119.914 0.019 0.000 2.231 241 V HA -0.308 3.812 4.120 0.002 0.000 0.248 241 V C 2.344 178.379 176.094 -0.099 0.000 1.054 241 V CA 2.013 64.291 62.300 -0.037 0.000 1.015 241 V CB -0.697 31.102 31.823 -0.041 0.000 0.638 241 V HN 0.472 nan 8.190 nan 0.000 0.444 242 H N -0.312 118.705 119.070 -0.087 0.000 2.421 242 H HA -0.130 4.427 4.556 0.003 0.000 0.298 242 H C 2.461 177.675 175.328 -0.191 0.000 1.087 242 H CA 1.972 57.925 56.048 -0.158 0.000 1.330 242 H CB -0.207 29.414 29.762 -0.235 0.000 1.388 242 H HN 0.447 nan 8.280 nan 0.000 0.526 243 T N 0.682 115.185 114.554 -0.085 0.000 2.674 243 T HA -0.133 4.218 4.350 0.002 0.000 0.265 243 T C 1.894 176.566 174.700 -0.047 0.000 1.039 243 T CA 1.355 63.391 62.100 -0.106 0.000 1.150 243 T CB -0.111 68.695 68.868 -0.102 0.000 0.864 243 T HN 0.490 nan 8.240 nan 0.000 0.427 244 E N 0.061 120.246 120.200 -0.025 0.000 2.051 244 E HA -0.110 4.241 4.350 0.002 0.000 0.192 244 E C 2.549 179.176 176.600 0.045 0.000 0.991 244 E CA 1.165 57.584 56.400 0.032 0.000 0.799 244 E CB -0.277 29.438 29.700 0.024 0.000 0.748 244 E HN 0.447 nan 8.360 nan 0.000 0.449 245 c N 0.392 118.969 118.600 -0.039 0.000 2.422 245 c HA -0.143 4.428 4.570 0.002 0.000 0.279 245 c C 2.839 176.932 174.090 0.005 0.000 1.305 245 c CA 0.186 56.481 56.329 -0.057 0.000 1.757 245 c CB -0.839 41.529 42.510 -0.237 0.000 1.962 245 c HN 0.598 nan 8.230 nan 0.000 0.499 246 c N -1.279 117.315 118.600 -0.010 0.000 2.446 246 c HA -0.096 4.475 4.570 0.002 0.000 0.279 246 c C 2.538 176.674 174.090 0.077 0.000 1.366 246 c CA 0.689 57.016 56.329 -0.004 0.000 1.763 246 c CB -1.834 40.638 42.510 -0.063 0.000 1.929 246 c HN 0.699 nan 8.230 nan 0.000 0.509 247 H N 0.112 119.178 119.070 -0.006 0.000 2.521 247 H HA 0.021 4.578 4.556 0.002 0.000 0.286 247 H C 1.920 177.323 175.328 0.125 0.000 1.034 247 H CA 0.941 57.006 56.048 0.028 0.000 1.278 247 H CB -0.032 29.741 29.762 0.017 0.000 1.386 247 H HN 0.566 nan 8.280 nan 0.000 0.567 248 G N 0.896 109.795 108.800 0.165 0.000 2.194 248 G HA2 -0.250 3.711 3.960 0.002 0.000 0.236 248 G HA3 -0.250 3.711 3.960 0.002 0.000 0.236 248 G C 0.061 174.971 174.900 0.017 0.000 0.987 248 G CA 0.228 45.416 45.100 0.146 0.000 0.635 248 G HN 0.513 nan 8.290 nan 0.000 0.520 249 D N 1.314 121.737 120.400 0.038 0.000 2.383 249 D HA 0.294 4.935 4.640 0.002 0.000 0.245 249 D C 1.753 178.103 176.300 0.083 0.000 1.263 249 D CA -0.338 53.715 54.000 0.088 0.000 0.936 249 D CB 0.712 41.599 40.800 0.146 0.000 1.053 249 D HN 0.142 nan 8.370 nan 0.000 0.507 250 L N 5.561 126.802 121.223 0.030 0.000 2.013 250 L HA -0.211 4.130 4.340 0.002 0.000 0.212 250 L C 1.927 178.799 176.870 0.002 0.000 1.073 250 L CA 1.752 56.593 54.840 0.002 0.000 0.753 250 L CB -0.491 41.502 42.059 -0.110 0.000 0.890 250 L HN 0.520 nan 8.230 nan 0.000 0.432 251 L N -0.841 120.348 121.223 -0.057 0.000 1.976 251 L HA -0.193 4.148 4.340 0.002 0.000 0.209 251 L C 2.696 179.599 176.870 0.056 0.000 1.071 251 L CA 1.545 56.355 54.840 -0.049 0.000 0.746 251 L CB -0.933 41.027 42.059 -0.164 0.000 0.890 251 L HN 0.302 nan 8.230 nan 0.000 0.432 252 E N -0.290 119.981 120.200 0.118 0.000 2.070 252 E HA -0.311 4.040 4.350 0.002 0.000 0.197 252 E C 2.263 178.905 176.600 0.070 0.000 1.004 252 E CA 1.771 58.233 56.400 0.103 0.000 0.805 252 E CB -0.878 28.890 29.700 0.114 0.000 0.744 252 E HN 0.582 nan 8.360 nan 0.000 0.451 253 c N 1.204 119.849 118.600 0.076 0.000 2.398 253 c HA -0.162 4.409 4.570 0.002 0.000 0.276 253 c C 2.984 177.118 174.090 0.074 0.000 1.222 253 c CA 1.660 58.017 56.329 0.047 0.000 1.746 253 c CB -1.057 41.501 42.510 0.081 0.000 2.039 253 c HN 0.494 nan 8.230 nan 0.000 0.470 254 A N 0.011 122.936 122.820 0.175 0.000 1.898 254 A HA -0.131 4.190 4.320 0.002 0.000 0.216 254 A C 1.880 179.529 177.584 0.108 0.000 1.181 254 A CA 2.177 54.343 52.037 0.214 0.000 0.620 254 A CB -0.722 18.364 19.000 0.144 0.000 0.819 254 A HN 0.659 nan 8.150 nan 0.000 0.442 255 D N 0.216 120.656 120.400 0.067 0.000 2.144 255 D HA -0.097 4.544 4.640 0.002 0.000 0.200 255 D C 1.327 177.650 176.300 0.038 0.000 0.978 255 D CA 1.197 55.224 54.000 0.046 0.000 0.833 255 D CB -0.358 40.464 40.800 0.036 0.000 0.961 255 D HN 0.364 nan 8.370 nan 0.000 0.470 256 D N 0.424 120.841 120.400 0.028 0.000 2.117 256 D HA -0.089 4.552 4.640 0.002 0.000 0.197 256 D C 2.147 178.450 176.300 0.005 0.000 0.987 256 D CA 0.693 54.699 54.000 0.010 0.000 0.829 256 D CB -0.087 40.708 40.800 -0.008 0.000 0.961 256 D HN 0.199 nan 8.370 nan 0.000 0.460 257 R N 0.577 121.072 120.500 -0.008 0.000 2.092 257 R HA -0.000 4.341 4.340 0.002 0.000 0.231 257 R C 2.292 178.615 176.300 0.039 0.000 1.119 257 R CA 1.082 57.174 56.100 -0.014 0.000 0.970 257 R CB -0.215 30.044 30.300 -0.069 0.000 0.864 257 R HN 0.089 nan 8.270 nan 0.000 0.440 258 A N 1.611 124.467 122.820 0.060 0.000 1.877 258 A HA -0.204 4.117 4.320 0.002 0.000 0.216 258 A C 1.607 179.229 177.584 0.064 0.000 1.186 258 A CA 1.775 53.853 52.037 0.068 0.000 0.620 258 A CB -0.450 18.590 19.000 0.067 0.000 0.822 258 A HN 0.153 nan 8.150 nan 0.000 0.443 259 D N -0.392 120.042 120.400 0.057 0.000 2.092 259 D HA -0.160 4.481 4.640 0.002 0.000 0.193 259 D C 1.856 178.212 176.300 0.093 0.000 0.994 259 D CA 1.495 55.536 54.000 0.067 0.000 0.828 259 D CB -0.524 40.305 40.800 0.049 0.000 0.963 259 D HN 0.309 nan 8.370 nan 0.000 0.450 260 L N 0.905 122.169 121.223 0.069 0.000 2.042 260 L HA -0.143 4.198 4.340 0.002 0.000 0.210 260 L C 2.114 179.059 176.870 0.126 0.000 1.076 260 L CA 1.959 56.850 54.840 0.084 0.000 0.749 260 L CB -0.850 41.238 42.059 0.047 0.000 0.893 260 L HN -0.008 nan 8.230 nan 0.000 0.432 261 A N 0.134 123.010 122.820 0.092 0.000 1.902 261 A HA -0.245 4.076 4.320 0.002 0.000 0.217 261 A C 2.276 179.905 177.584 0.075 0.000 1.181 261 A CA 1.997 54.083 52.037 0.082 0.000 0.623 261 A CB -0.617 18.425 19.000 0.069 0.000 0.818 261 A HN 0.672 nan 8.150 nan 0.000 0.443 262 K N -1.722 118.725 120.400 0.079 0.000 2.025 262 K HA -0.214 4.107 4.320 0.002 0.000 0.207 262 K C 2.053 178.677 176.600 0.040 0.000 1.049 262 K CA 1.675 57.994 56.287 0.053 0.000 0.933 262 K CB -0.772 31.763 32.500 0.058 0.000 0.714 262 K HN 0.394 nan 8.250 nan 0.000 0.438 263 Y N 2.077 122.375 120.300 -0.004 0.000 2.069 263 Y HA -0.266 4.285 4.550 0.002 0.000 0.278 263 Y C 2.037 177.917 175.900 -0.034 0.000 1.175 263 Y CA 1.945 60.036 58.100 -0.015 0.000 1.134 263 Y CB -0.205 38.248 38.460 -0.012 0.000 0.965 263 Y HN 0.004 nan 8.280 nan 0.000 0.498 264 I N -0.913 119.736 120.570 0.133 0.000 2.127 264 I HA -0.416 3.755 4.170 0.002 0.000 0.241 264 I C 2.504 178.551 176.117 -0.116 0.000 1.075 264 I CA 1.554 62.861 61.300 0.011 0.000 1.334 264 I CB -0.684 37.345 38.000 0.048 0.000 1.040 264 I HN 0.371 nan 8.210 nan 0.000 0.405 265 c N 0.668 119.226 118.600 -0.069 0.000 2.419 265 c HA -0.122 4.449 4.570 0.002 0.000 0.281 265 c C 2.548 176.572 174.090 -0.110 0.000 1.336 265 c CA 0.734 57.019 56.329 -0.074 0.000 1.770 265 c CB -1.182 41.310 42.510 -0.030 0.000 1.929 265 c HN 0.498 nan 8.230 nan 0.000 0.509 266 E N 0.502 120.606 120.200 -0.160 0.000 2.216 266 E HA -0.064 4.287 4.350 0.002 0.000 0.192 266 E C 0.884 177.352 176.600 -0.220 0.000 0.988 266 E CA 0.637 56.931 56.400 -0.177 0.000 0.834 266 E CB -0.163 29.419 29.700 -0.196 0.000 0.772 266 E HN 0.677 nan 8.360 nan 0.000 0.479 267 N N 1.459 119.974 118.700 -0.309 0.000 2.273 267 N HA -0.018 4.723 4.740 0.002 0.000 0.231 267 N C 1.443 176.833 175.510 -0.200 0.000 1.134 267 N CA 0.053 52.935 53.050 -0.279 0.000 0.856 267 N CB 0.633 38.867 38.487 -0.422 0.000 1.068 267 N HN 0.343 nan 8.380 nan 0.000 0.510 268 Q N 1.165 120.862 119.800 -0.171 0.000 2.135 268 Q HA -0.185 4.156 4.340 0.002 0.000 0.204 268 Q C 0.931 176.858 176.000 -0.122 0.000 0.981 268 Q CA 1.610 57.321 55.803 -0.153 0.000 0.856 268 Q CB -0.472 28.198 28.738 -0.114 0.000 0.902 268 Q HN 0.304 nan 8.270 nan 0.000 0.425 269 D N 1.172 121.516 120.400 -0.093 0.000 2.384 269 D HA -0.117 4.524 4.640 0.002 0.000 0.222 269 D C 1.230 177.493 176.300 -0.061 0.000 0.976 269 D CA 1.313 55.274 54.000 -0.066 0.000 0.915 269 D CB 0.053 40.822 40.800 -0.050 0.000 0.896 269 D HN 0.435 nan 8.370 nan 0.000 0.523 270 S N -1.047 114.605 115.700 -0.079 0.000 2.629 270 S HA 0.269 4.740 4.470 0.002 0.000 0.236 270 S C 1.532 176.087 174.600 -0.074 0.000 1.010 270 S CA -0.593 57.572 58.200 -0.058 0.000 0.981 270 S CB 0.006 63.177 63.200 -0.049 0.000 0.919 270 S HN 0.230 nan 8.310 nan 0.000 0.514 271 I N 0.269 120.755 120.570 -0.141 0.000 3.366 271 I HA 0.328 4.499 4.170 0.002 0.000 0.267 271 I C 0.677 176.643 176.117 -0.251 0.000 1.149 271 I CA 0.235 61.382 61.300 -0.254 0.000 1.436 271 I CB 0.848 38.585 38.000 -0.439 0.000 1.379 271 I HN 0.355 nan 8.210 nan 0.000 0.460 272 S N -0.721 114.855 115.700 -0.208 0.000 2.543 272 S HA 0.201 4.672 4.470 0.002 0.000 0.274 272 S C 0.437 175.017 174.600 -0.033 0.000 1.149 272 S CA -0.066 58.100 58.200 -0.057 0.000 0.866 272 S CB 1.386 64.608 63.200 0.037 0.000 1.111 272 S HN 0.241 nan 8.310 nan 0.000 0.457 273 S N 2.704 118.410 115.700 0.010 0.000 2.446 273 S HA 0.105 4.576 4.470 0.002 0.000 0.225 273 S C 1.005 175.614 174.600 0.015 0.000 1.016 273 S CA 0.070 58.272 58.200 0.003 0.000 0.943 273 S CB -0.270 62.934 63.200 0.006 0.000 0.786 273 S HN 0.659 nan 8.310 nan 0.000 0.508 274 K N 1.449 121.874 120.400 0.041 0.000 2.611 274 K HA 0.250 4.571 4.320 0.002 0.000 0.193 274 K C 0.787 177.416 176.600 0.049 0.000 1.026 274 K CA 0.176 56.491 56.287 0.048 0.000 1.063 274 K CB -0.462 32.078 32.500 0.066 0.000 0.839 274 K HN 0.485 nan 8.250 nan 0.000 0.505 275 L N 0.004 121.244 121.223 0.028 0.000 2.640 275 L HA 0.029 4.370 4.340 0.002 0.000 0.230 275 L C 2.515 179.390 176.870 0.008 0.000 1.123 275 L CA 0.116 54.967 54.840 0.019 0.000 0.900 275 L CB -0.348 41.700 42.059 -0.019 0.000 1.146 275 L HN 0.055 nan 8.230 nan 0.000 0.484 276 K N 0.684 121.087 120.400 0.006 0.000 1.991 276 K HA -0.240 4.081 4.320 0.002 0.000 0.212 276 K C 2.015 178.623 176.600 0.014 0.000 1.049 276 K CA 2.045 58.335 56.287 0.005 0.000 0.932 276 K CB -1.112 31.391 32.500 0.005 0.000 0.717 276 K HN 0.251 nan 8.250 nan 0.000 0.441 277 E N -0.075 120.137 120.200 0.021 0.000 2.035 277 E HA -0.231 4.120 4.350 0.002 0.000 0.204 277 E C 2.238 178.859 176.600 0.034 0.000 1.025 277 E CA 1.722 58.140 56.400 0.029 0.000 0.835 277 E CB -1.154 28.566 29.700 0.033 0.000 0.764 277 E HN 0.720 nan 8.360 nan 0.000 0.457 278 c N -0.020 118.601 118.600 0.036 0.000 2.403 278 c HA -0.159 4.412 4.570 0.002 0.000 0.277 278 c C 2.927 177.040 174.090 0.037 0.000 1.248 278 c CA 1.042 57.396 56.329 0.041 0.000 1.762 278 c CB -1.441 41.093 42.510 0.040 0.000 2.014 278 c HN 0.732 nan 8.230 nan 0.000 0.486 279 c N 0.411 119.026 118.600 0.025 0.000 2.539 279 c HA -0.014 4.557 4.570 0.002 0.000 0.271 279 c C 2.281 176.383 174.090 0.021 0.000 1.412 279 c CA 0.668 57.008 56.329 0.018 0.000 1.729 279 c CB -1.681 40.830 42.510 0.000 0.000 1.739 279 c HN 0.644 nan 8.230 nan 0.000 0.570 280 E N 0.340 120.556 120.200 0.026 0.000 2.251 280 E HA 0.020 4.371 4.350 0.002 0.000 0.194 280 E C 0.705 177.326 176.600 0.035 0.000 0.964 280 E CA 0.100 56.516 56.400 0.026 0.000 0.868 280 E CB 0.207 29.921 29.700 0.024 0.000 0.828 280 E HN 0.599 nan 8.360 nan 0.000 0.481 281 K N 1.878 122.305 120.400 0.044 0.000 2.457 281 K HA -0.016 4.305 4.320 0.002 0.000 0.269 281 K C -2.416 174.217 176.600 0.055 0.000 0.969 281 K CA -0.822 55.498 56.287 0.055 0.000 0.921 281 K CB -0.252 32.291 32.500 0.071 0.000 0.940 281 K HN -0.092 nan 8.250 nan 0.000 0.517 282 P HA -0.099 nan 4.420 nan 0.000 0.269 282 P C 0.907 178.245 177.300 0.063 0.000 1.209 282 P CA -0.304 62.829 63.100 0.055 0.000 0.776 282 P CB 0.440 32.172 31.700 0.053 0.000 0.876 283 L N 2.725 123.984 121.223 0.059 0.000 2.082 283 L HA -0.235 4.106 4.340 0.002 0.000 0.223 283 L C 1.577 178.493 176.870 0.077 0.000 1.086 283 L CA 2.381 57.261 54.840 0.066 0.000 0.793 283 L CB -1.329 40.770 42.059 0.066 0.000 0.896 283 L HN 0.335 nan 8.230 nan 0.000 0.441 284 L N 0.188 121.455 121.223 0.073 0.000 2.191 284 L HA -0.152 4.189 4.340 0.002 0.000 0.212 284 L C 2.415 179.346 176.870 0.101 0.000 1.103 284 L CA 1.692 56.579 54.840 0.078 0.000 0.769 284 L CB -0.473 41.623 42.059 0.062 0.000 0.908 284 L HN 0.379 nan 8.230 nan 0.000 0.438 285 E N -1.828 118.434 120.200 0.104 0.000 2.481 285 E HA -0.038 4.313 4.350 0.002 0.000 0.198 285 E C 1.756 178.430 176.600 0.123 0.000 1.027 285 E CA -0.170 56.305 56.400 0.126 0.000 0.900 285 E CB 0.302 30.082 29.700 0.133 0.000 0.993 285 E HN 0.405 nan 8.360 nan 0.000 0.482 286 K N 0.629 121.088 120.400 0.099 0.000 1.991 286 K HA -0.116 4.205 4.320 0.002 0.000 0.212 286 K C 2.250 178.897 176.600 0.078 0.000 1.049 286 K CA 1.433 57.769 56.287 0.081 0.000 0.932 286 K CB -0.103 32.439 32.500 0.070 0.000 0.717 286 K HN -0.067 nan 8.250 nan 0.000 0.441 287 S N 0.177 115.932 115.700 0.091 0.000 2.359 287 S HA -0.235 4.236 4.470 0.002 0.000 0.223 287 S C 1.881 176.510 174.600 0.048 0.000 1.039 287 S CA 1.739 59.982 58.200 0.071 0.000 1.042 287 S CB -0.512 62.737 63.200 0.080 0.000 0.915 287 S HN 0.402 nan 8.310 nan 0.000 0.439 288 H N 0.278 119.336 119.070 -0.020 0.000 2.289 288 H HA -0.151 4.406 4.556 0.002 0.000 0.296 288 H C 2.530 177.786 175.328 -0.120 0.000 1.091 288 H CA 1.999 57.979 56.048 -0.113 0.000 1.274 288 H CB -0.909 28.726 29.762 -0.212 0.000 1.364 288 H HN 0.439 nan 8.280 nan 0.000 0.490 289 c N -0.010 118.552 118.600 -0.063 0.000 2.413 289 c HA -0.121 4.450 4.570 0.002 0.000 0.277 289 c C 2.894 176.939 174.090 -0.075 0.000 1.228 289 c CA 1.197 57.480 56.329 -0.077 0.000 1.731 289 c CB -1.381 41.150 42.510 0.034 0.000 2.042 289 c HN 0.694 nan 8.230 nan 0.000 0.468 290 I N 1.406 121.970 120.570 -0.011 0.000 2.208 290 I HA -0.201 3.970 4.170 0.002 0.000 0.245 290 I C 2.823 178.949 176.117 0.016 0.000 1.097 290 I CA 1.704 63.029 61.300 0.041 0.000 1.363 290 I CB -0.744 37.304 38.000 0.080 0.000 1.051 290 I HN 0.431 nan 8.210 nan 0.000 0.413 291 A N 0.157 122.947 122.820 -0.051 0.000 2.024 291 A HA -0.193 4.128 4.320 0.002 0.000 0.220 291 A C 2.001 179.511 177.584 -0.123 0.000 1.164 291 A CA 1.605 53.598 52.037 -0.073 0.000 0.643 291 A CB -0.414 18.524 19.000 -0.104 0.000 0.806 291 A HN 0.510 nan 8.150 nan 0.000 0.451 292 E N -0.843 119.249 120.200 -0.181 0.000 2.501 292 E HA 0.197 4.548 4.350 0.002 0.000 0.201 292 E C -0.252 176.286 176.600 -0.103 0.000 1.016 292 E CA -0.407 55.892 56.400 -0.169 0.000 0.920 292 E CB 0.629 30.176 29.700 -0.254 0.000 1.023 292 E HN 0.276 nan 8.360 nan 0.000 0.474 293 V N 2.191 122.069 119.914 -0.060 0.000 2.694 293 V HA -0.083 4.038 4.120 0.002 0.000 0.306 293 V C 0.380 176.454 176.094 -0.033 0.000 1.054 293 V CA 0.396 62.690 62.300 -0.011 0.000 1.161 293 V CB 0.874 32.740 31.823 0.072 0.000 0.916 293 V HN 0.217 nan 8.190 nan 0.000 0.490 294 E N 5.069 125.259 120.200 -0.017 0.000 2.437 294 E HA -0.000 4.351 4.350 0.002 0.000 0.263 294 E C 0.108 176.684 176.600 -0.039 0.000 1.030 294 E CA -0.346 56.036 56.400 -0.030 0.000 0.934 294 E CB 0.374 30.070 29.700 -0.008 0.000 0.943 294 E HN 0.808 nan 8.360 nan 0.000 0.444 295 N N 2.793 121.449 118.700 -0.073 0.000 2.454 295 N HA -0.047 4.694 4.740 0.002 0.000 0.254 295 N C -0.508 174.983 175.510 -0.033 0.000 1.228 295 N CA 0.173 53.170 53.050 -0.089 0.000 0.900 295 N CB 0.516 38.935 38.487 -0.113 0.000 1.089 295 N HN 0.464 nan 8.380 nan 0.000 0.449 296 D N 0.552 120.952 120.400 0.000 0.000 2.383 296 D HA 0.070 4.711 4.640 0.002 0.000 0.248 296 D C -0.349 175.944 176.300 -0.012 0.000 1.170 296 D CA -0.227 53.790 54.000 0.028 0.000 0.977 296 D CB 0.709 41.565 40.800 0.092 0.000 1.120 296 D HN 0.230 nan 8.370 nan 0.000 0.481 297 E N 0.929 121.122 120.200 -0.011 0.000 2.373 297 E HA 0.129 4.480 4.350 0.002 0.000 0.267 297 E C 0.126 176.703 176.600 -0.038 0.000 1.032 297 E CA -0.136 56.245 56.400 -0.031 0.000 0.889 297 E CB 0.628 30.314 29.700 -0.024 0.000 0.984 297 E HN 0.457 nan 8.360 nan 0.000 0.425 298 M N 0.651 120.211 119.600 -0.068 0.000 2.274 298 M HA 0.471 4.952 4.480 0.002 0.000 0.344 298 M C -2.230 174.028 176.300 -0.069 0.000 1.161 298 M CA -1.914 53.336 55.300 -0.083 0.000 1.126 298 M CB 0.024 32.543 32.600 -0.135 0.000 1.522 298 M HN -0.075 nan 8.290 nan 0.000 0.461 299 P HA -0.001 nan 4.420 nan 0.000 0.263 299 P C -0.069 177.197 177.300 -0.057 0.000 1.175 299 P CA 0.296 63.369 63.100 -0.045 0.000 0.761 299 P CB 0.588 32.265 31.700 -0.038 0.000 0.794 300 A N 2.486 125.281 122.820 -0.042 0.000 1.874 300 A HA 0.061 4.382 4.320 0.002 0.000 0.214 300 A C 1.482 179.040 177.584 -0.042 0.000 1.189 300 A CA 1.631 53.642 52.037 -0.044 0.000 0.615 300 A CB -1.324 17.657 19.000 -0.032 0.000 0.830 300 A HN 0.590 nan 8.150 nan 0.000 0.443 301 D N 0.223 120.605 120.400 -0.031 0.000 2.631 301 D HA 0.560 5.201 4.640 0.002 0.000 0.227 301 D C -0.420 175.863 176.300 -0.029 0.000 1.146 301 D CA -0.232 53.752 54.000 -0.026 0.000 1.009 301 D CB -0.475 40.316 40.800 -0.015 0.000 1.057 301 D HN 0.331 nan 8.370 nan 0.000 0.509 302 L N 1.409 122.605 121.223 -0.045 0.000 2.280 302 L HA 0.425 4.766 4.340 0.002 0.000 0.287 302 L C -1.774 175.069 176.870 -0.045 0.000 1.023 302 L CA -1.590 53.219 54.840 -0.052 0.000 0.819 302 L CB 1.818 43.824 42.059 -0.090 0.000 1.212 302 L HN 0.306 nan 8.230 nan 0.000 0.420 303 P HA -0.019 nan 4.420 nan 0.000 0.272 303 P C -0.508 176.788 177.300 -0.008 0.000 1.243 303 P CA -0.192 62.903 63.100 -0.008 0.000 0.803 303 P CB 0.482 32.187 31.700 0.008 0.000 0.974 304 S N 0.312 116.019 115.700 0.010 0.000 2.513 304 S HA 0.137 4.608 4.470 0.002 0.000 0.276 304 S C 1.388 176.036 174.600 0.080 0.000 1.254 304 S CA -0.751 57.465 58.200 0.028 0.000 1.053 304 S CB -0.166 63.046 63.200 0.021 0.000 0.958 304 S HN 0.248 nan 8.310 nan 0.000 0.491 305 L N 4.720 126.026 121.223 0.139 0.000 2.043 305 L HA -0.142 4.199 4.340 0.002 0.000 0.212 305 L C 2.847 179.935 176.870 0.363 0.000 1.075 305 L CA 2.368 57.404 54.840 0.326 0.000 0.752 305 L CB -2.363 39.912 42.059 0.359 0.000 0.891 305 L HN 0.880 nan 8.230 nan 0.000 0.432 306 A N -0.222 122.644 122.820 0.076 0.000 2.148 306 A HA -0.168 4.153 4.320 0.002 0.000 0.222 306 A C 2.528 180.099 177.584 -0.021 0.000 1.161 306 A CA 1.726 53.648 52.037 -0.191 0.000 0.662 306 A CB -0.491 18.274 19.000 -0.391 0.000 0.799 306 A HN 0.450 nan 8.150 nan 0.000 0.466 307 A N -0.306 122.530 122.820 0.026 0.000 1.855 307 A HA -0.155 4.166 4.320 0.002 0.000 0.215 307 A C 1.862 179.434 177.584 -0.020 0.000 1.191 307 A CA 1.659 53.703 52.037 0.011 0.000 0.613 307 A CB -0.405 18.600 19.000 0.009 0.000 0.829 307 A HN 0.477 nan 8.150 nan 0.000 0.442 308 D N -1.773 118.562 120.400 -0.108 0.000 2.305 308 D HA 0.067 4.708 4.640 0.002 0.000 0.206 308 D C 0.764 176.756 176.300 -0.514 0.000 0.974 308 D CA 0.801 54.579 54.000 -0.371 0.000 0.871 308 D CB 0.051 40.462 40.800 -0.648 0.000 0.947 308 D HN 0.511 nan 8.370 nan 0.000 0.516 309 F N -0.534 119.524 119.950 0.180 0.000 2.682 309 F HA 0.113 4.642 4.527 0.002 0.000 0.308 309 F C 1.706 177.623 175.800 0.195 0.000 1.093 309 F CA -0.123 58.037 58.000 0.266 0.000 1.244 309 F CB 0.709 39.890 39.000 0.301 0.000 1.052 309 F HN -0.216 nan 8.300 nan 0.000 0.573 310 V N -1.471 118.556 119.914 0.190 0.000 3.177 310 V HA 0.033 4.154 4.120 0.002 0.000 0.219 310 V C 1.660 177.840 176.094 0.144 0.000 1.344 310 V CA 0.292 62.667 62.300 0.124 0.000 1.324 310 V CB 0.058 31.814 31.823 -0.110 0.000 1.165 310 V HN -0.018 nan 8.190 nan 0.000 0.510 311 E N 0.840 121.111 120.200 0.118 0.000 2.152 311 E HA -0.031 4.320 4.350 0.002 0.000 0.192 311 E C 1.245 178.038 176.600 0.321 0.000 0.983 311 E CA 0.825 57.372 56.400 0.245 0.000 0.818 311 E CB 0.063 29.836 29.700 0.121 0.000 0.758 311 E HN 0.414 nan 8.360 nan 0.000 0.467 312 S N 0.272 116.093 115.700 0.202 0.000 2.566 312 S HA -0.066 4.405 4.470 0.002 0.000 0.280 312 S C 1.018 175.772 174.600 0.256 0.000 1.343 312 S CA 0.103 58.401 58.200 0.164 0.000 1.036 312 S CB 1.273 64.527 63.200 0.089 0.000 0.866 312 S HN 0.019 nan 8.310 nan 0.000 0.526 313 K N 1.335 121.830 120.400 0.159 0.000 2.323 313 K HA 0.109 4.430 4.320 0.002 0.000 0.197 313 K C 0.058 176.735 176.600 0.128 0.000 1.043 313 K CA 0.979 57.355 56.287 0.149 0.000 0.997 313 K CB -0.354 32.174 32.500 0.047 0.000 0.807 313 K HN 0.808 nan 8.250 nan 0.000 0.497 314 D N 0.848 121.301 120.400 0.087 0.000 2.561 314 D HA 0.124 4.765 4.640 0.002 0.000 0.232 314 D C 1.194 177.498 176.300 0.006 0.000 1.198 314 D CA -0.001 54.025 54.000 0.043 0.000 0.826 314 D CB 0.728 41.539 40.800 0.019 0.000 0.992 314 D HN 0.068 nan 8.370 nan 0.000 0.490 315 V N 0.095 120.039 119.914 0.050 0.000 2.244 315 V HA -0.273 3.848 4.120 0.002 0.000 0.244 315 V C 2.525 178.482 176.094 -0.228 0.000 1.042 315 V CA 1.453 63.715 62.300 -0.064 0.000 1.006 315 V CB -0.364 31.424 31.823 -0.059 0.000 0.641 315 V HN 0.397 nan 8.190 nan 0.000 0.446 316 c N -0.283 118.283 118.600 -0.058 0.000 2.422 316 c HA -0.145 4.426 4.570 0.002 0.000 0.279 316 c C 2.746 176.810 174.090 -0.043 0.000 1.305 316 c CA 1.282 57.605 56.329 -0.012 0.000 1.757 316 c CB -1.026 41.536 42.510 0.087 0.000 1.962 316 c HN 0.599 nan 8.230 nan 0.000 0.499 317 K N 1.278 121.644 120.400 -0.057 0.000 2.001 317 K HA -0.136 4.185 4.320 0.002 0.000 0.208 317 K C 1.700 178.226 176.600 -0.123 0.000 1.048 317 K CA 1.650 57.899 56.287 -0.062 0.000 0.932 317 K CB -0.385 32.096 32.500 -0.032 0.000 0.715 317 K HN 0.601 nan 8.250 nan 0.000 0.437 318 N N -0.702 117.877 118.700 -0.201 0.000 2.223 318 N HA -0.192 4.549 4.740 0.002 0.000 0.185 318 N C 1.748 177.015 175.510 -0.406 0.000 1.016 318 N CA 0.889 53.788 53.050 -0.253 0.000 0.863 318 N CB -0.130 38.218 38.487 -0.233 0.000 0.983 318 N HN 0.225 nan 8.380 nan 0.000 0.429 319 Y N 1.921 121.742 120.300 -0.798 0.000 2.153 319 Y HA -0.029 4.524 4.550 0.003 0.000 0.289 319 Y C 2.378 178.145 175.900 -0.222 0.000 1.127 319 Y CA 1.228 58.949 58.100 -0.633 0.000 1.131 319 Y CB -0.708 37.403 38.460 -0.583 0.000 0.995 319 Y HN -0.017 nan 8.280 nan 0.000 0.505 320 A N 0.273 122.926 122.820 -0.277 0.000 1.978 320 A HA -0.267 4.054 4.320 0.002 0.000 0.220 320 A C 2.223 179.679 177.584 -0.213 0.000 1.170 320 A CA 1.910 53.771 52.037 -0.293 0.000 0.636 320 A CB -0.989 17.931 19.000 -0.133 0.000 0.810 320 A HN 0.676 nan 8.150 nan 0.000 0.448 321 E N -0.791 119.322 120.200 -0.145 0.000 2.265 321 E HA 0.052 4.403 4.350 0.002 0.000 0.196 321 E C 0.272 176.839 176.600 -0.054 0.000 0.996 321 E CA 0.846 57.199 56.400 -0.078 0.000 0.832 321 E CB -0.097 29.575 29.700 -0.046 0.000 0.756 321 E HN 0.592 nan 8.360 nan 0.000 0.491 322 A N 0.226 123.006 122.820 -0.067 0.000 2.001 322 A HA 0.133 4.454 4.320 0.002 0.000 0.259 322 A C 0.267 177.867 177.584 0.026 0.000 1.410 322 A CA -0.566 51.469 52.037 -0.004 0.000 1.208 322 A CB 0.074 19.116 19.000 0.070 0.000 1.163 322 A HN 0.041 nan 8.150 nan 0.000 0.651 323 K N 0.317 120.637 120.400 -0.134 0.000 2.015 323 K HA -0.237 4.084 4.320 0.002 0.000 0.216 323 K C 1.018 177.753 176.600 0.224 0.000 1.052 323 K CA 2.271 58.477 56.287 -0.135 0.000 0.937 323 K CB -0.064 32.211 32.500 -0.376 0.000 0.719 323 K HN 0.635 nan 8.250 nan 0.000 0.446 324 D N 0.408 120.900 120.400 0.152 0.000 2.116 324 D HA -0.144 4.497 4.640 0.002 0.000 0.193 324 D C 1.960 178.410 176.300 0.250 0.000 0.998 324 D CA 1.008 55.124 54.000 0.194 0.000 0.836 324 D CB -0.274 40.609 40.800 0.138 0.000 0.951 324 D HN -0.047 nan 8.370 nan 0.000 0.449 325 V N 0.452 120.512 119.914 0.245 0.000 2.287 325 V HA -0.249 3.872 4.120 0.002 0.000 0.248 325 V C 2.118 178.381 176.094 0.282 0.000 1.053 325 V CA 1.477 63.948 62.300 0.285 0.000 1.027 325 V CB -0.623 31.351 31.823 0.251 0.000 0.646 325 V HN 0.130 nan 8.190 nan 0.000 0.447 326 F N 0.429 120.494 119.950 0.190 0.000 2.069 326 F HA -0.191 4.335 4.527 -0.000 0.000 0.298 326 F C 2.124 178.107 175.800 0.306 0.000 1.113 326 F CA 1.692 59.845 58.000 0.255 0.000 1.214 326 F CB -0.406 38.815 39.000 0.368 0.000 0.978 326 F HN 0.001 nan 8.300 nan 0.000 0.474 327 L N -0.375 121.093 121.223 0.407 0.000 2.127 327 L HA -0.184 4.157 4.340 0.002 0.000 0.211 327 L C 2.713 179.704 176.870 0.202 0.000 1.089 327 L CA 1.224 56.234 54.840 0.283 0.000 0.757 327 L CB -1.512 40.733 42.059 0.310 0.000 0.899 327 L HN 0.358 nan 8.230 nan 0.000 0.434 328 G N -0.335 108.592 108.800 0.211 0.000 2.404 328 G HA2 -0.248 3.713 3.960 0.002 0.000 0.215 328 G HA3 -0.248 3.713 3.960 0.002 0.000 0.215 328 G C 1.626 176.600 174.900 0.122 0.000 1.174 328 G CA 0.557 45.818 45.100 0.269 0.000 0.780 328 G HN 0.196 nan 8.290 nan 0.000 0.537 329 M N -0.545 118.877 119.600 -0.297 0.000 2.159 329 M HA 0.052 4.533 4.480 0.002 0.000 0.263 329 M C 2.274 178.510 176.300 -0.106 0.000 1.063 329 M CA 1.040 56.045 55.300 -0.492 0.000 1.110 329 M CB -0.360 31.939 32.600 -0.502 0.000 1.374 329 M HN 0.262 nan 8.290 nan 0.000 0.411 330 F N 1.358 121.061 119.950 -0.412 0.000 2.026 330 F HA -0.243 4.283 4.527 -0.000 0.000 0.296 330 F C 2.017 177.562 175.800 -0.426 0.000 1.133 330 F CA 1.715 59.211 58.000 -0.839 0.000 1.188 330 F CB -0.589 37.903 39.000 -0.847 0.000 0.968 330 F HN -0.059 nan 8.300 nan 0.000 0.476 331 L N -0.762 120.350 121.223 -0.186 0.000 2.021 331 L HA -0.314 4.027 4.340 0.002 0.000 0.215 331 L C 2.567 179.359 176.870 -0.130 0.000 1.074 331 L CA 2.126 56.851 54.840 -0.192 0.000 0.760 331 L CB -0.899 41.153 42.059 -0.012 0.000 0.889 331 L HN 0.433 nan 8.230 nan 0.000 0.433 332 Y N 0.665 120.911 120.300 -0.090 0.000 2.128 332 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 332 Y C 2.536 178.378 175.900 -0.096 0.000 1.154 332 Y CA 1.855 59.954 58.100 -0.001 0.000 1.149 332 Y CB -0.152 38.454 38.460 0.244 0.000 0.976 332 Y HN 0.172 nan 8.280 nan 0.000 0.505 333 E N -0.559 119.481 120.200 -0.266 0.000 2.047 333 E HA -0.233 4.117 4.350 0.002 0.000 0.191 333 E C 2.108 178.437 176.600 -0.453 0.000 0.987 333 E CA 1.514 57.675 56.400 -0.399 0.000 0.799 333 E CB -0.922 28.662 29.700 -0.194 0.000 0.752 333 E HN 0.615 nan 8.360 nan 0.000 0.449 334 Y N 1.049 120.967 120.300 -0.637 0.000 2.242 334 Y HA -0.153 4.399 4.550 0.004 0.000 0.291 334 Y C 2.307 177.980 175.900 -0.379 0.000 1.137 334 Y CA 1.304 59.056 58.100 -0.580 0.000 1.181 334 Y CB -0.345 37.573 38.460 -0.903 0.000 0.989 334 Y HN 0.029 nan 8.280 nan 0.000 0.527 335 A N 0.744 123.461 122.820 -0.171 0.000 1.898 335 A HA -0.181 4.140 4.320 0.002 0.000 0.216 335 A C 2.177 179.625 177.584 -0.227 0.000 1.181 335 A CA 1.634 53.569 52.037 -0.170 0.000 0.620 335 A CB -0.667 18.218 19.000 -0.191 0.000 0.819 335 A HN 0.573 nan 8.150 nan 0.000 0.442 336 R N -0.673 119.638 120.500 -0.315 0.000 2.328 336 R HA 0.039 4.380 4.340 0.002 0.000 0.207 336 R C 1.328 177.438 176.300 -0.316 0.000 1.056 336 R CA 1.226 57.137 56.100 -0.315 0.000 1.016 336 R CB -0.258 29.802 30.300 -0.400 0.000 0.872 336 R HN 0.408 nan 8.270 nan 0.000 0.471 337 R N -0.253 120.033 120.500 -0.358 0.000 2.362 337 R HA 0.177 4.518 4.340 0.002 0.000 0.227 337 R C -0.128 175.736 176.300 -0.725 0.000 0.905 337 R CA 0.031 55.848 56.100 -0.472 0.000 1.067 337 R CB 0.533 30.543 30.300 -0.484 0.000 1.078 337 R HN 0.304 nan 8.270 nan 0.000 0.516 338 H N -0.356 118.480 119.070 -0.390 0.000 2.439 338 H HA 0.184 4.743 4.556 0.005 0.000 0.228 338 H C -2.217 172.895 175.328 -0.359 0.000 1.423 338 H CA -1.764 53.982 56.048 -0.504 0.000 1.386 338 H CB 1.561 30.802 29.762 -0.869 0.000 1.641 338 H HN -0.054 nan 8.280 nan 0.000 0.508 339 P HA -0.100 nan 4.420 nan 0.000 0.230 339 P C 1.298 178.529 177.300 -0.114 0.000 1.158 339 P CA 0.912 63.914 63.100 -0.164 0.000 0.769 339 P CB 0.327 31.930 31.700 -0.161 0.000 0.807 340 D N -2.765 117.575 120.400 -0.100 0.000 2.349 340 D HA -0.088 4.553 4.640 0.002 0.000 0.215 340 D C 0.257 176.648 176.300 0.151 0.000 1.016 340 D CA 0.286 54.285 54.000 -0.003 0.000 0.870 340 D CB -0.334 40.472 40.800 0.010 0.000 0.917 340 D HN 0.099 nan 8.370 nan 0.000 0.524 341 Y N 2.099 122.377 120.300 -0.036 0.000 2.354 341 Y HA 0.286 4.840 4.550 0.007 0.000 0.322 341 Y C 1.332 177.152 175.900 -0.133 0.000 1.253 341 Y CA -2.311 55.730 58.100 -0.099 0.000 1.272 341 Y CB 1.182 39.549 38.460 -0.156 0.000 1.255 341 Y HN -0.109 nan 8.280 nan 0.000 0.500 342 S N -0.262 115.446 115.700 0.014 0.000 2.603 342 S HA 0.250 4.721 4.470 0.002 0.000 0.268 342 S C 0.931 175.454 174.600 -0.128 0.000 1.317 342 S CA -0.706 57.455 58.200 -0.065 0.000 1.012 342 S CB 1.041 64.203 63.200 -0.064 0.000 0.926 342 S HN 0.388 nan 8.310 nan 0.000 0.539 343 V N 1.991 121.784 119.914 -0.202 0.000 2.295 343 V HA -0.130 3.991 4.120 0.002 0.000 0.246 343 V C 2.501 178.438 176.094 -0.262 0.000 1.049 343 V CA 1.842 63.929 62.300 -0.356 0.000 1.024 343 V CB -0.774 30.631 31.823 -0.696 0.000 0.648 343 V HN 0.815 nan 8.190 nan 0.000 0.447 344 V N -0.208 119.627 119.914 -0.132 0.000 2.594 344 V HA -0.176 3.945 4.120 0.002 0.000 0.253 344 V C 2.224 178.227 176.094 -0.151 0.000 1.069 344 V CA 2.091 64.339 62.300 -0.085 0.000 1.082 344 V CB 0.023 31.843 31.823 -0.005 0.000 0.680 344 V HN 0.546 nan 8.190 nan 0.000 0.469 345 L N -0.404 120.705 121.223 -0.190 0.000 2.072 345 L HA -0.017 4.324 4.340 0.002 0.000 0.205 345 L C 2.109 178.773 176.870 -0.343 0.000 1.079 345 L CA 1.952 56.626 54.840 -0.276 0.000 0.752 345 L CB -0.531 41.315 42.059 -0.354 0.000 0.906 345 L HN 0.280 nan 8.230 nan 0.000 0.436 346 L N -1.130 119.914 121.223 -0.298 0.000 2.131 346 L HA -0.199 4.142 4.340 0.002 0.000 0.210 346 L C 2.420 179.095 176.870 -0.325 0.000 1.092 346 L CA 1.026 55.656 54.840 -0.350 0.000 0.759 346 L CB -0.423 41.475 42.059 -0.268 0.000 0.903 346 L HN 0.316 nan 8.230 nan 0.000 0.435 347 L N -1.025 120.054 121.223 -0.240 0.000 2.109 347 L HA -0.150 4.191 4.340 0.002 0.000 0.207 347 L C 2.758 179.528 176.870 -0.167 0.000 1.086 347 L CA 0.996 55.736 54.840 -0.168 0.000 0.760 347 L CB -0.420 41.571 42.059 -0.112 0.000 0.910 347 L HN 0.168 nan 8.230 nan 0.000 0.437 348 R N 0.166 120.547 120.500 -0.198 0.000 2.083 348 R HA -0.158 4.183 4.340 0.002 0.000 0.237 348 R C 2.293 178.458 176.300 -0.225 0.000 1.137 348 R CA 1.369 57.360 56.100 -0.181 0.000 0.951 348 R CB -0.470 29.718 30.300 -0.188 0.000 0.851 348 R HN 0.289 nan 8.270 nan 0.000 0.434 349 L N -0.026 120.952 121.223 -0.409 0.000 2.017 349 L HA -0.164 4.177 4.340 0.002 0.000 0.208 349 L C 2.737 179.417 176.870 -0.316 0.000 1.073 349 L CA 1.380 55.824 54.840 -0.660 0.000 0.745 349 L CB -0.746 40.529 42.059 -1.308 0.000 0.894 349 L HN 0.238 nan 8.230 nan 0.000 0.432 350 A N 0.293 123.006 122.820 -0.180 0.000 1.908 350 A HA -0.280 4.041 4.320 0.002 0.000 0.218 350 A C 2.332 179.935 177.584 0.032 0.000 1.181 350 A CA 2.241 54.310 52.037 0.054 0.000 0.627 350 A CB -0.469 18.563 19.000 0.054 0.000 0.818 350 A HN 0.271 nan 8.150 nan 0.000 0.445 351 K N -0.333 120.058 120.400 -0.016 0.000 2.057 351 K HA -0.074 4.247 4.320 0.002 0.000 0.206 351 K C 1.950 178.563 176.600 0.022 0.000 1.050 351 K CA 2.268 58.555 56.287 0.001 0.000 0.935 351 K CB -1.050 31.435 32.500 -0.026 0.000 0.715 351 K HN 0.401 nan 8.250 nan 0.000 0.439 352 T N 0.112 114.693 114.554 0.045 0.000 2.684 352 T HA -0.166 4.185 4.350 0.002 0.000 0.267 352 T C 1.430 176.219 174.700 0.149 0.000 1.036 352 T CA 1.618 63.788 62.100 0.117 0.000 1.148 352 T CB -0.590 68.416 68.868 0.231 0.000 0.863 352 T HN 0.289 nan 8.240 nan 0.000 0.436 353 Y N 1.873 122.180 120.300 0.012 0.000 2.165 353 Y HA -0.145 4.404 4.550 -0.002 0.000 0.286 353 Y C 2.531 178.303 175.900 -0.213 0.000 1.155 353 Y CA 1.689 59.696 58.100 -0.156 0.000 1.164 353 Y CB -0.348 37.751 38.460 -0.602 0.000 0.978 353 Y HN 0.315 nan 8.280 nan 0.000 0.513 354 E N -1.001 119.128 120.200 -0.119 0.000 2.051 354 E HA -0.207 4.144 4.350 0.002 0.000 0.192 354 E C 1.931 178.456 176.600 -0.125 0.000 0.991 354 E CA 2.078 58.392 56.400 -0.142 0.000 0.799 354 E CB -0.197 29.512 29.700 0.014 0.000 0.748 354 E HN 0.474 nan 8.360 nan 0.000 0.449 355 T N 0.226 114.745 114.554 -0.059 0.000 2.720 355 T HA -0.152 4.199 4.350 0.002 0.000 0.268 355 T C 1.900 176.557 174.700 -0.071 0.000 1.037 355 T CA 1.821 63.899 62.100 -0.037 0.000 1.144 355 T CB -0.555 68.307 68.868 -0.009 0.000 0.864 355 T HN 0.255 nan 8.240 nan 0.000 0.444 356 T N 2.499 116.987 114.554 -0.109 0.000 2.674 356 T HA 0.034 4.385 4.350 0.002 0.000 0.265 356 T C 1.997 176.586 174.700 -0.185 0.000 1.039 356 T CA 0.880 62.909 62.100 -0.118 0.000 1.150 356 T CB -0.506 68.297 68.868 -0.109 0.000 0.864 356 T HN 0.238 nan 8.240 nan 0.000 0.427 357 L N 0.886 121.866 121.223 -0.406 0.000 2.079 357 L HA -0.112 4.229 4.340 0.002 0.000 0.210 357 L C 2.879 179.644 176.870 -0.175 0.000 1.081 357 L CA 1.212 55.763 54.840 -0.482 0.000 0.752 357 L CB -0.557 40.857 42.059 -1.074 0.000 0.896 357 L HN 0.247 nan 8.230 nan 0.000 0.433 358 E N 0.026 120.178 120.200 -0.080 0.000 2.110 358 E HA -0.151 4.200 4.350 0.002 0.000 0.193 358 E C 2.292 178.910 176.600 0.030 0.000 0.988 358 E CA 0.974 57.403 56.400 0.049 0.000 0.804 358 E CB 0.069 29.801 29.700 0.054 0.000 0.745 358 E HN 0.370 nan 8.360 nan 0.000 0.458 359 K N 0.190 120.591 120.400 0.002 0.000 1.991 359 K HA -0.025 4.296 4.320 0.002 0.000 0.208 359 K C 2.440 179.054 176.600 0.023 0.000 1.038 359 K CA 1.005 57.299 56.287 0.011 0.000 0.943 359 K CB -1.179 31.322 32.500 0.002 0.000 0.736 359 K HN 0.294 nan 8.250 nan 0.000 0.440 360 c N 0.729 119.347 118.600 0.029 0.000 2.398 360 c HA -0.178 4.393 4.570 0.002 0.000 0.279 360 c C 2.737 176.884 174.090 0.095 0.000 1.250 360 c CA 0.616 56.987 56.329 0.070 0.000 1.786 360 c CB -1.513 41.095 42.510 0.163 0.000 2.018 360 c HN 0.642 nan 8.230 nan 0.000 0.494 361 c N 0.486 119.138 118.600 0.088 0.000 2.539 361 c HA 0.306 4.877 4.570 0.002 0.000 0.271 361 c C 1.980 176.110 174.090 0.066 0.000 1.412 361 c CA 0.709 57.098 56.329 0.100 0.000 1.729 361 c CB -1.793 40.788 42.510 0.119 0.000 1.739 361 c HN 0.697 nan 8.230 nan 0.000 0.570 362 A N -0.343 122.506 122.820 0.047 0.000 2.643 362 A HA 0.730 5.051 4.320 0.002 0.000 0.295 362 A C 0.369 177.964 177.584 0.019 0.000 1.065 362 A CA 0.220 52.275 52.037 0.030 0.000 0.986 362 A CB -0.182 18.834 19.000 0.027 0.000 1.212 362 A HN 0.403 nan 8.150 nan 0.000 0.516 363 A N -1.034 121.797 122.820 0.017 0.000 2.350 363 A HA 0.812 5.133 4.320 0.002 0.000 0.318 363 A C 1.333 178.915 177.584 -0.004 0.000 1.132 363 A CA 0.085 52.123 52.037 0.003 0.000 0.811 363 A CB 0.517 19.514 19.000 -0.005 0.000 1.313 363 A HN 1.309 nan 8.150 nan 0.000 0.454 364 A N 0.452 123.266 122.820 -0.011 0.000 1.877 364 A HA -0.153 4.168 4.320 0.002 0.000 0.218 364 A C 0.896 178.468 177.584 -0.019 0.000 1.301 364 A CA 2.534 54.563 52.037 -0.014 0.000 0.699 364 A CB -0.744 18.246 19.000 -0.017 0.000 0.844 364 A HN 0.883 nan 8.150 nan 0.000 0.464 365 D N -1.505 118.875 120.400 -0.034 0.000 2.479 365 D HA 0.453 5.094 4.640 0.002 0.000 0.247 365 D C -1.880 174.366 176.300 -0.090 0.000 1.119 365 D CA -2.127 51.846 54.000 -0.045 0.000 0.922 365 D CB 1.041 41.815 40.800 -0.043 0.000 1.014 365 D HN -0.023 nan 8.370 nan 0.000 0.510 366 P HA -0.257 nan 4.420 nan 0.000 0.218 366 P C 1.013 177.923 177.300 -0.650 0.000 1.165 366 P CA 1.435 64.441 63.100 -0.157 0.000 0.922 366 P CB 0.006 31.733 31.700 0.044 0.000 0.794 367 H N -1.258 117.398 119.070 -0.690 0.000 2.492 367 H HA -0.167 4.391 4.556 0.004 0.000 0.296 367 H C 1.739 176.695 175.328 -0.620 0.000 1.095 367 H CA 1.599 57.123 56.048 -0.873 0.000 1.281 367 H CB -0.070 29.505 29.762 -0.311 0.000 1.374 367 H HN 0.034 nan 8.280 nan 0.000 0.545 368 E N -1.164 118.865 120.200 -0.286 0.000 2.318 368 E HA -0.015 4.336 4.350 0.002 0.000 0.193 368 E C 2.042 178.526 176.600 -0.194 0.000 0.998 368 E CA 0.556 56.858 56.400 -0.164 0.000 0.859 368 E CB -0.352 29.303 29.700 -0.074 0.000 0.812 368 E HN 0.510 nan 8.360 nan 0.000 0.492 369 c N 0.151 118.598 118.600 -0.254 0.000 2.505 369 c HA -0.001 4.570 4.570 0.002 0.000 0.279 369 c C 2.021 176.065 174.090 -0.076 0.000 1.316 369 c CA 0.674 56.922 56.329 -0.135 0.000 1.720 369 c CB -0.891 41.567 42.510 -0.085 0.000 2.050 369 c HN 0.583 nan 8.230 nan 0.000 0.493 370 Y N 0.445 120.692 120.300 -0.088 0.000 2.524 370 Y HA 0.637 5.186 4.550 -0.002 0.000 0.266 370 Y C 1.752 177.582 175.900 -0.116 0.000 1.180 370 Y CA -0.101 57.940 58.100 -0.098 0.000 1.244 370 Y CB -1.465 36.927 38.460 -0.112 0.000 1.125 370 Y HN 0.160 nan 8.280 nan 0.000 0.524 371 A N 1.598 124.357 122.820 -0.101 0.000 1.940 371 A HA -0.053 4.268 4.320 0.002 0.000 0.219 371 A C 2.048 179.611 177.584 -0.036 0.000 1.176 371 A CA 2.034 53.993 52.037 -0.130 0.000 0.631 371 A CB -0.849 18.034 19.000 -0.196 0.000 0.814 371 A HN 0.464 nan 8.150 nan 0.000 0.446 372 K N -0.338 120.055 120.400 -0.012 0.000 2.576 372 K HA 0.606 4.927 4.320 0.002 0.000 0.209 372 K C 1.202 177.805 176.600 0.005 0.000 1.049 372 K CA 0.480 56.766 56.287 -0.002 0.000 1.140 372 K CB -0.864 31.631 32.500 -0.007 0.000 0.871 372 K HN 0.315 nan 8.250 nan 0.000 0.479 373 V N -0.195 119.739 119.914 0.034 0.000 2.343 373 V HA -0.144 3.977 4.120 0.002 0.000 0.247 373 V C 1.881 177.779 176.094 -0.328 0.000 1.051 373 V CA 1.875 64.139 62.300 -0.060 0.000 1.036 373 V CB -0.695 31.161 31.823 0.055 0.000 0.654 373 V HN 0.668 nan 8.190 nan 0.000 0.451 374 F N 0.748 120.410 119.950 -0.480 0.000 2.236 374 F HA -0.162 4.364 4.527 -0.000 0.000 0.302 374 F C 2.335 177.960 175.800 -0.292 0.000 1.073 374 F CA 1.537 59.219 58.000 -0.529 0.000 1.336 374 F CB -0.777 38.194 39.000 -0.050 0.000 1.040 374 F HN 0.339 nan 8.300 nan 0.000 0.507 375 D N -0.415 119.984 120.400 -0.001 0.000 2.269 375 D HA -0.147 4.494 4.640 0.002 0.000 0.208 375 D C 1.957 178.249 176.300 -0.015 0.000 0.963 375 D CA 0.730 54.744 54.000 0.023 0.000 0.864 375 D CB -0.141 40.673 40.800 0.025 0.000 0.936 375 D HN 0.443 nan 8.370 nan 0.000 0.505 376 E N -0.447 119.685 120.200 -0.113 0.000 2.347 376 E HA -0.097 4.254 4.350 0.002 0.000 0.196 376 E C 1.487 178.147 176.600 0.099 0.000 1.008 376 E CA 0.233 56.606 56.400 -0.044 0.000 0.852 376 E CB 0.182 29.837 29.700 -0.075 0.000 0.783 376 E HN 0.153 nan 8.360 nan 0.000 0.505 377 F N 1.045 120.989 119.950 -0.009 0.000 2.163 377 F HA -0.079 4.445 4.527 -0.005 0.000 0.297 377 F C 2.748 178.501 175.800 -0.078 0.000 1.094 377 F CA 1.201 59.149 58.000 -0.085 0.000 1.290 377 F CB -1.351 37.566 39.000 -0.138 0.000 1.017 377 F HN -0.011 nan 8.300 nan 0.000 0.483 378 K N 1.235 121.742 120.400 0.178 0.000 2.049 378 K HA -0.224 4.097 4.320 0.002 0.000 0.219 378 K C -0.142 176.479 176.600 0.035 0.000 1.056 378 K CA 2.382 58.725 56.287 0.093 0.000 0.946 378 K CB -2.995 29.558 32.500 0.087 0.000 0.723 378 K HN 0.331 nan 8.250 nan 0.000 0.453 379 P HA -0.076 nan 4.420 nan 0.000 0.221 379 P C 1.282 178.568 177.300 -0.024 0.000 1.150 379 P CA 0.703 63.807 63.100 0.006 0.000 0.800 379 P CB 0.054 31.762 31.700 0.014 0.000 0.787 380 L N -0.309 120.896 121.223 -0.030 0.000 2.056 380 L HA -0.077 4.264 4.340 0.002 0.000 0.207 380 L C 2.758 179.523 176.870 -0.176 0.000 1.078 380 L CA 1.438 56.224 54.840 -0.091 0.000 0.749 380 L CB -1.557 40.445 42.059 -0.095 0.000 0.901 380 L HN -0.178 nan 8.230 nan 0.000 0.433 381 V N -0.765 119.023 119.914 -0.210 0.000 2.427 381 V HA -0.226 3.895 4.120 0.002 0.000 0.248 381 V C 2.335 178.307 176.094 -0.204 0.000 1.051 381 V CA 1.362 63.458 62.300 -0.340 0.000 1.048 381 V CB -0.429 31.195 31.823 -0.331 0.000 0.666 381 V HN 0.476 nan 8.190 nan 0.000 0.456 382 E N -0.466 119.674 120.200 -0.100 0.000 2.152 382 E HA -0.188 4.163 4.350 0.002 0.000 0.192 382 E C 2.260 178.833 176.600 -0.045 0.000 0.983 382 E CA 0.684 57.054 56.400 -0.050 0.000 0.818 382 E CB -0.066 29.625 29.700 -0.014 0.000 0.758 382 E HN 0.551 nan 8.360 nan 0.000 0.467 383 E N 1.187 121.354 120.200 -0.054 0.000 2.023 383 E HA -0.159 4.192 4.350 0.002 0.000 0.196 383 E C -0.605 175.974 176.600 -0.036 0.000 1.003 383 E CA 1.509 57.888 56.400 -0.036 0.000 0.809 383 E CB -0.823 28.853 29.700 -0.039 0.000 0.755 383 E HN 0.188 nan 8.360 nan 0.000 0.449 384 P HA -0.130 nan 4.420 nan 0.000 0.218 384 P C 1.403 178.684 177.300 -0.033 0.000 1.149 384 P CA 1.325 64.393 63.100 -0.052 0.000 0.817 384 P CB -0.166 31.477 31.700 -0.095 0.000 0.785 385 Q N -0.234 119.540 119.800 -0.043 0.000 2.050 385 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 385 Q C 2.120 178.125 176.000 0.008 0.000 0.980 385 Q CA 1.284 57.081 55.803 -0.011 0.000 0.840 385 Q CB -0.507 28.228 28.738 -0.006 0.000 0.898 385 Q HN 0.321 nan 8.270 nan 0.000 0.424 386 N N 0.562 119.266 118.700 0.006 0.000 2.309 386 N HA -0.078 4.663 4.740 0.002 0.000 0.182 386 N C 1.803 177.330 175.510 0.028 0.000 1.018 386 N CA 0.735 53.796 53.050 0.018 0.000 0.876 386 N CB -0.062 38.434 38.487 0.015 0.000 0.972 386 N HN 0.229 nan 8.380 nan 0.000 0.434 387 L N 0.748 121.988 121.223 0.028 0.000 2.027 387 L HA -0.100 4.241 4.340 0.002 0.000 0.206 387 L C 2.091 178.994 176.870 0.055 0.000 1.074 387 L CA 0.761 55.629 54.840 0.046 0.000 0.745 387 L CB -0.273 41.814 42.059 0.046 0.000 0.898 387 L HN 0.083 nan 8.230 nan 0.000 0.433 388 I N 0.211 120.805 120.570 0.040 0.000 2.127 388 I HA -0.358 3.813 4.170 0.002 0.000 0.241 388 I C 2.551 178.689 176.117 0.035 0.000 1.075 388 I CA 1.645 62.967 61.300 0.037 0.000 1.334 388 I CB -0.987 37.029 38.000 0.027 0.000 1.040 388 I HN 0.323 nan 8.210 nan 0.000 0.405 389 K N 0.696 121.116 120.400 0.033 0.000 2.001 389 K HA -0.291 4.030 4.320 0.002 0.000 0.214 389 K C 2.447 179.071 176.600 0.040 0.000 1.050 389 K CA 2.438 58.744 56.287 0.033 0.000 0.934 389 K CB -0.250 32.269 32.500 0.030 0.000 0.718 389 K HN 0.198 nan 8.250 nan 0.000 0.443 390 Q N 0.726 120.555 119.800 0.048 0.000 2.061 390 Q HA -0.170 4.171 4.340 0.002 0.000 0.204 390 Q C 1.850 177.903 176.000 0.088 0.000 0.984 390 Q CA 2.107 57.946 55.803 0.060 0.000 0.846 390 Q CB -0.620 28.153 28.738 0.058 0.000 0.902 390 Q HN 0.549 nan 8.270 nan 0.000 0.421 391 N N -0.681 118.083 118.700 0.107 0.000 2.216 391 N HA -0.061 4.680 4.740 0.002 0.000 0.183 391 N C 1.918 177.464 175.510 0.059 0.000 1.017 391 N CA 1.496 54.652 53.050 0.176 0.000 0.861 391 N CB -0.540 38.088 38.487 0.235 0.000 0.986 391 N HN 0.490 nan 8.380 nan 0.000 0.428 392 c N 1.316 119.921 118.600 0.008 0.000 2.435 392 c HA 0.007 4.578 4.570 0.002 0.000 0.279 392 c C 2.481 176.583 174.090 0.020 0.000 1.321 392 c CA 0.295 56.600 56.329 -0.040 0.000 1.752 392 c CB -0.694 41.798 42.510 -0.031 0.000 1.959 392 c HN 0.484 nan 8.230 nan 0.000 0.500 393 E N 0.361 120.580 120.200 0.031 0.000 2.047 393 E HA -0.206 4.145 4.350 0.002 0.000 0.191 393 E C 2.002 178.617 176.600 0.025 0.000 0.987 393 E CA 0.870 57.289 56.400 0.032 0.000 0.799 393 E CB -0.336 29.383 29.700 0.032 0.000 0.752 393 E HN 0.409 nan 8.360 nan 0.000 0.449 394 L N 0.834 122.088 121.223 0.052 0.000 2.079 394 L HA -0.178 4.163 4.340 0.002 0.000 0.210 394 L C 2.052 178.929 176.870 0.011 0.000 1.081 394 L CA 1.572 56.465 54.840 0.088 0.000 0.752 394 L CB -0.616 41.575 42.059 0.220 0.000 0.896 394 L HN 0.099 nan 8.230 nan 0.000 0.433 395 F N 0.613 120.338 119.950 -0.374 0.000 2.259 395 F HA -0.047 4.481 4.527 0.001 0.000 0.298 395 F C 2.326 177.967 175.800 -0.264 0.000 1.088 395 F CA 1.720 59.346 58.000 -0.625 0.000 1.358 395 F CB -0.528 37.828 39.000 -1.073 0.000 1.040 395 F HN 0.211 nan 8.300 nan 0.000 0.505 396 E N 0.821 120.948 120.200 -0.121 0.000 2.106 396 E HA -0.192 4.159 4.350 0.002 0.000 0.192 396 E C 1.841 178.328 176.600 -0.188 0.000 0.984 396 E CA 1.616 57.931 56.400 -0.142 0.000 0.806 396 E CB -0.796 28.900 29.700 -0.006 0.000 0.750 396 E HN 0.757 nan 8.360 nan 0.000 0.458 397 Q N -0.415 119.308 119.800 -0.127 0.000 1.864 397 Q HA 0.167 4.508 4.340 0.002 0.000 0.219 397 Q C 1.394 177.322 176.000 -0.120 0.000 0.975 397 Q CA 0.467 56.218 55.803 -0.088 0.000 0.862 397 Q CB -0.474 28.243 28.738 -0.035 0.000 0.913 397 Q HN 0.488 nan 8.270 nan 0.000 0.431 398 L N 0.521 121.692 121.223 -0.087 0.000 2.456 398 L HA 0.097 4.438 4.340 0.002 0.000 0.266 398 L C 0.881 177.632 176.870 -0.198 0.000 1.258 398 L CA -0.107 54.694 54.840 -0.066 0.000 0.823 398 L CB -0.261 41.816 42.059 0.030 0.000 1.100 398 L HN 0.289 nan 8.230 nan 0.000 0.531 399 G N -1.027 107.694 108.800 -0.131 0.000 2.613 399 G HA2 0.207 4.168 3.960 0.002 0.000 0.303 399 G HA3 0.207 4.168 3.960 0.002 0.000 0.303 399 G C 0.457 175.280 174.900 -0.128 0.000 1.312 399 G CA -0.300 44.658 45.100 -0.236 0.000 1.036 399 G HN 0.802 nan 8.290 nan 0.000 0.513 400 E N -1.301 118.874 120.200 -0.041 0.000 2.065 400 E HA -0.303 4.048 4.350 0.002 0.000 0.201 400 E C 1.895 178.689 176.600 0.322 0.000 1.016 400 E CA 1.775 58.368 56.400 0.321 0.000 0.818 400 E CB -0.307 29.599 29.700 0.344 0.000 0.749 400 E HN 0.515 nan 8.360 nan 0.000 0.453 401 Y N 1.210 121.589 120.300 0.132 0.000 2.128 401 Y HA -0.189 4.363 4.550 0.003 0.000 0.284 401 Y C 1.999 177.962 175.900 0.104 0.000 1.154 401 Y CA 2.054 60.218 58.100 0.108 0.000 1.149 401 Y CB -0.061 38.443 38.460 0.072 0.000 0.976 401 Y HN -0.078 nan 8.280 nan 0.000 0.505 402 K N -1.079 119.279 120.400 -0.070 0.000 2.288 402 K HA -0.126 4.194 4.320 0.002 0.000 0.201 402 K C 1.928 178.506 176.600 -0.038 0.000 1.048 402 K CA 1.056 57.252 56.287 -0.152 0.000 0.956 402 K CB -0.381 32.119 32.500 -0.001 0.000 0.746 402 K HN 0.342 nan 8.250 nan 0.000 0.461 403 F N 2.444 122.351 119.950 -0.071 0.000 2.163 403 F HA -0.126 4.401 4.527 0.000 0.000 0.297 403 F C 1.997 177.798 175.800 0.001 0.000 1.094 403 F CA 1.400 59.406 58.000 0.009 0.000 1.290 403 F CB -0.103 38.986 39.000 0.148 0.000 1.017 403 F HN -0.030 nan 8.300 nan 0.000 0.483 404 Q N -0.039 119.713 119.800 -0.080 0.000 2.170 404 Q HA -0.200 4.141 4.340 0.002 0.000 0.203 404 Q C 1.722 177.585 176.000 -0.229 0.000 0.976 404 Q CA 1.494 57.191 55.803 -0.176 0.000 0.858 404 Q CB -0.331 28.383 28.738 -0.040 0.000 0.907 404 Q HN 0.400 nan 8.270 nan 0.000 0.433 405 N N 0.502 119.035 118.700 -0.278 0.000 2.244 405 N HA -0.082 4.659 4.740 0.002 0.000 0.183 405 N C 1.474 176.871 175.510 -0.188 0.000 1.016 405 N CA 1.194 54.097 53.050 -0.245 0.000 0.866 405 N CB -0.245 38.062 38.487 -0.299 0.000 0.980 405 N HN 0.239 nan 8.380 nan 0.000 0.430 406 A N 0.802 123.501 122.820 -0.203 0.000 1.898 406 A HA -0.010 4.311 4.320 0.002 0.000 0.216 406 A C 2.196 179.614 177.584 -0.276 0.000 1.181 406 A CA 0.810 52.731 52.037 -0.193 0.000 0.620 406 A CB -0.627 18.291 19.000 -0.137 0.000 0.819 406 A HN 0.206 nan 8.150 nan 0.000 0.442 407 L N -1.021 119.988 121.223 -0.356 0.000 2.093 407 L HA -0.153 4.188 4.340 0.002 0.000 0.208 407 L C 2.482 179.239 176.870 -0.188 0.000 1.085 407 L CA 0.513 55.155 54.840 -0.330 0.000 0.755 407 L CB -0.612 41.334 42.059 -0.188 0.000 0.904 407 L HN 0.286 nan 8.230 nan 0.000 0.435 408 L N -0.248 120.906 121.223 -0.115 0.000 1.970 408 L HA -0.189 4.152 4.340 0.002 0.000 0.212 408 L C 2.544 179.369 176.870 -0.075 0.000 1.071 408 L CA 1.647 56.459 54.840 -0.046 0.000 0.751 408 L CB -0.838 41.189 42.059 -0.054 0.000 0.889 408 L HN -0.040 nan 8.230 nan 0.000 0.432 409 V N -0.482 119.365 119.914 -0.113 0.000 2.332 409 V HA -0.331 3.790 4.120 0.002 0.000 0.248 409 V C 2.734 178.740 176.094 -0.147 0.000 1.055 409 V CA 2.045 64.283 62.300 -0.103 0.000 1.038 409 V CB -0.694 31.069 31.823 -0.099 0.000 0.651 409 V HN 0.461 nan 8.190 nan 0.000 0.450 410 R N -1.102 119.238 120.500 -0.266 0.000 2.075 410 R HA -0.163 4.178 4.340 0.002 0.000 0.232 410 R C 2.249 178.309 176.300 -0.399 0.000 1.126 410 R CA 1.888 57.748 56.100 -0.401 0.000 0.963 410 R CB -0.214 29.696 30.300 -0.651 0.000 0.858 410 R HN 0.562 nan 8.270 nan 0.000 0.435 411 Y N -0.767 119.499 120.300 -0.057 0.000 2.490 411 Y HA 0.108 4.658 4.550 -0.001 0.000 0.285 411 Y C 2.277 178.145 175.900 -0.054 0.000 1.117 411 Y CA 0.777 58.849 58.100 -0.046 0.000 1.262 411 Y CB -0.214 38.216 38.460 -0.051 0.000 1.043 411 Y HN 0.023 nan 8.280 nan 0.000 0.553 412 T N -0.115 114.465 114.554 0.044 0.000 2.821 412 T HA -0.127 4.224 4.350 0.002 0.000 0.267 412 T C 1.825 176.480 174.700 -0.075 0.000 1.046 412 T CA 1.274 63.364 62.100 -0.017 0.000 1.139 412 T CB -0.074 68.780 68.868 -0.023 0.000 0.871 412 T HN 0.257 nan 8.240 nan 0.000 0.454 413 K N 0.805 121.168 120.400 -0.061 0.000 2.148 413 K HA 0.010 4.331 4.320 0.002 0.000 0.204 413 K C 2.333 178.906 176.600 -0.046 0.000 1.050 413 K CA 0.895 57.144 56.287 -0.063 0.000 0.942 413 K CB 0.027 32.498 32.500 -0.048 0.000 0.724 413 K HN 0.258 nan 8.250 nan 0.000 0.446 414 K N 0.169 120.564 120.400 -0.008 0.000 2.116 414 K HA 0.001 4.322 4.320 0.002 0.000 0.203 414 K C 0.404 177.015 176.600 0.018 0.000 1.052 414 K CA 0.814 57.119 56.287 0.031 0.000 0.952 414 K CB 0.569 33.134 32.500 0.108 0.000 0.729 414 K HN -0.112 nan 8.250 nan 0.000 0.446 415 V N 2.044 121.960 119.914 0.003 0.000 2.464 415 V HA 0.119 4.240 4.120 0.002 0.000 0.255 415 V C -2.340 173.701 176.094 -0.089 0.000 0.946 415 V CA -0.899 61.391 62.300 -0.017 0.000 0.988 415 V CB 1.173 33.014 31.823 0.031 0.000 1.210 415 V HN -0.019 nan 8.190 nan 0.000 0.523 416 P HA -0.180 nan 4.420 nan 0.000 0.218 416 P C 1.440 178.559 177.300 -0.301 0.000 1.146 416 P CA 1.265 64.060 63.100 -0.509 0.000 0.813 416 P CB 0.302 31.169 31.700 -1.389 0.000 0.778 417 Q N -0.920 118.807 119.800 -0.121 0.000 2.170 417 Q HA -0.041 4.300 4.340 0.002 0.000 0.203 417 Q C 0.777 176.804 176.000 0.044 0.000 0.976 417 Q CA 0.582 56.402 55.803 0.028 0.000 0.858 417 Q CB -1.250 27.536 28.738 0.079 0.000 0.907 417 Q HN 0.120 nan 8.270 nan 0.000 0.433 418 V N 1.850 121.784 119.914 0.035 0.000 2.872 418 V HA -0.019 4.102 4.120 0.002 0.000 0.307 418 V C 0.631 176.747 176.094 0.036 0.000 1.072 418 V CA 0.009 62.344 62.300 0.058 0.000 1.148 418 V CB 0.957 32.812 31.823 0.054 0.000 0.954 418 V HN 0.409 nan 8.190 nan 0.000 0.490 419 S N 3.011 118.736 115.700 0.041 0.000 2.572 419 S HA 0.037 4.508 4.470 0.002 0.000 0.279 419 S C 1.199 175.811 174.600 0.021 0.000 1.341 419 S CA 0.231 58.447 58.200 0.028 0.000 1.043 419 S CB 1.089 64.303 63.200 0.023 0.000 0.887 419 S HN 0.786 nan 8.310 nan 0.000 0.516 420 T N 3.994 118.558 114.554 0.016 0.000 2.684 420 T HA -0.034 4.317 4.350 0.002 0.000 0.267 420 T C -0.712 173.997 174.700 0.016 0.000 1.036 420 T CA 1.797 63.906 62.100 0.015 0.000 1.148 420 T CB -1.305 67.567 68.868 0.007 0.000 0.863 420 T HN 0.742 nan 8.240 nan 0.000 0.436 421 P HA -0.057 nan 4.420 nan 0.000 0.218 421 P C 1.354 178.663 177.300 0.016 0.000 1.149 421 P CA 1.258 64.367 63.100 0.015 0.000 0.817 421 P CB -0.277 31.429 31.700 0.010 0.000 0.785 422 T N 0.704 115.267 114.554 0.015 0.000 2.770 422 T HA -0.030 4.321 4.350 0.002 0.000 0.263 422 T C 2.027 176.730 174.700 0.005 0.000 1.039 422 T CA 0.872 62.979 62.100 0.013 0.000 1.142 422 T CB -0.830 68.052 68.868 0.023 0.000 0.868 422 T HN 0.040 nan 8.240 nan 0.000 0.435 423 L N 0.827 122.057 121.223 0.011 0.000 2.079 423 L HA -0.109 4.232 4.340 0.002 0.000 0.210 423 L C 2.598 179.478 176.870 0.016 0.000 1.081 423 L CA 0.884 55.731 54.840 0.012 0.000 0.752 423 L CB -0.531 41.543 42.059 0.024 0.000 0.896 423 L HN 0.156 nan 8.230 nan 0.000 0.433 424 V N -0.393 119.533 119.914 0.021 0.000 2.307 424 V HA -0.289 3.832 4.120 0.002 0.000 0.245 424 V C 2.411 178.519 176.094 0.024 0.000 1.045 424 V CA 1.988 64.305 62.300 0.029 0.000 1.024 424 V CB -0.356 31.491 31.823 0.039 0.000 0.651 424 V HN 0.491 nan 8.190 nan 0.000 0.449 425 E N 0.134 120.344 120.200 0.017 0.000 2.031 425 E HA -0.190 4.161 4.350 0.002 0.000 0.193 425 E C 2.186 178.783 176.600 -0.005 0.000 0.994 425 E CA 1.785 58.193 56.400 0.013 0.000 0.800 425 E CB -0.061 29.645 29.700 0.010 0.000 0.752 425 E HN 0.375 nan 8.360 nan 0.000 0.447 426 V N 0.732 120.627 119.914 -0.030 0.000 2.332 426 V HA -0.263 3.858 4.120 0.002 0.000 0.248 426 V C 2.403 178.454 176.094 -0.072 0.000 1.055 426 V CA 1.976 64.231 62.300 -0.075 0.000 1.038 426 V CB -0.546 31.199 31.823 -0.130 0.000 0.651 426 V HN 0.252 nan 8.190 nan 0.000 0.450 427 S N -0.438 115.242 115.700 -0.034 0.000 2.382 427 S HA -0.165 4.306 4.470 0.002 0.000 0.228 427 S C 2.081 176.681 174.600 -0.000 0.000 1.027 427 S CA 1.403 59.603 58.200 -0.000 0.000 0.991 427 S CB -0.282 62.938 63.200 0.034 0.000 0.823 427 S HN 0.574 nan 8.310 nan 0.000 0.469 428 R N 1.364 121.875 120.500 0.018 0.000 2.066 428 R HA 0.003 4.344 4.340 0.002 0.000 0.232 428 R C 1.992 178.318 176.300 0.045 0.000 1.131 428 R CA 1.484 57.613 56.100 0.048 0.000 0.955 428 R CB -0.523 29.815 30.300 0.063 0.000 0.851 428 R HN 0.317 nan 8.270 nan 0.000 0.432 429 N N 0.694 119.406 118.700 0.020 0.000 2.104 429 N HA -0.137 4.604 4.740 0.002 0.000 0.190 429 N C 1.553 177.066 175.510 0.006 0.000 1.024 429 N CA 0.936 53.992 53.050 0.011 0.000 0.853 429 N CB -0.249 38.237 38.487 -0.002 0.000 1.008 429 N HN 0.012 nan 8.380 nan 0.000 0.424 430 L N 0.403 121.621 121.223 -0.007 0.000 2.083 430 L HA -0.003 4.338 4.340 0.002 0.000 0.209 430 L C 2.248 179.171 176.870 0.089 0.000 1.083 430 L CA 1.482 56.328 54.840 0.009 0.000 0.752 430 L CB -1.503 40.540 42.059 -0.027 0.000 0.899 430 L HN 0.231 nan 8.230 nan 0.000 0.433 431 G N -1.103 107.755 108.800 0.097 0.000 2.432 431 G HA2 -0.231 3.730 3.960 0.002 0.000 0.219 431 G HA3 -0.231 3.730 3.960 0.002 0.000 0.219 431 G C 1.733 176.773 174.900 0.232 0.000 1.135 431 G CA 0.417 45.673 45.100 0.260 0.000 0.767 431 G HN 0.341 nan 8.290 nan 0.000 0.550 432 K N 0.126 120.581 120.400 0.091 0.000 2.103 432 K HA 0.023 4.344 4.320 0.002 0.000 0.204 432 K C 2.541 179.064 176.600 -0.129 0.000 1.052 432 K CA 0.834 57.121 56.287 -0.000 0.000 0.945 432 K CB -0.345 32.140 32.500 -0.025 0.000 0.722 432 K HN 0.227 nan 8.250 nan 0.000 0.443 433 V N 1.234 121.077 119.914 -0.119 0.000 2.392 433 V HA -0.207 3.914 4.120 0.002 0.000 0.249 433 V C 2.406 178.395 176.094 -0.176 0.000 1.059 433 V CA 2.210 64.397 62.300 -0.187 0.000 1.051 433 V CB -0.980 30.824 31.823 -0.033 0.000 0.658 433 V HN 0.484 nan 8.190 nan 0.000 0.455 434 G N 0.102 108.827 108.800 -0.124 0.000 2.394 434 G HA2 -0.223 3.738 3.960 0.002 0.000 0.215 434 G HA3 -0.223 3.738 3.960 0.002 0.000 0.215 434 G C 1.825 176.173 174.900 -0.919 0.000 1.165 434 G CA 1.143 46.007 45.100 -0.393 0.000 0.784 434 G HN 0.652 nan 8.290 nan 0.000 0.535 435 S N 0.175 115.465 115.700 -0.683 0.000 2.428 435 S HA 0.079 4.550 4.470 0.002 0.000 0.230 435 S C 1.977 176.400 174.600 -0.295 0.000 1.014 435 S CA 1.074 58.935 58.200 -0.565 0.000 0.957 435 S CB -0.033 63.199 63.200 0.053 0.000 0.784 435 S HN 0.398 nan 8.310 nan 0.000 0.499 436 K N -0.245 120.002 120.400 -0.256 0.000 2.323 436 K HA 0.246 4.567 4.320 0.002 0.000 0.197 436 K C 1.565 178.157 176.600 -0.012 0.000 1.043 436 K CA 0.663 56.860 56.287 -0.150 0.000 0.997 436 K CB -0.031 32.318 32.500 -0.252 0.000 0.807 436 K HN 0.408 nan 8.250 nan 0.000 0.497 437 c N -0.161 118.403 118.600 -0.059 0.000 2.558 437 c HA 0.050 4.621 4.570 0.002 0.000 0.288 437 c C 2.506 176.639 174.090 0.072 0.000 1.338 437 c CA -0.274 56.132 56.329 0.129 0.000 1.760 437 c CB -0.367 42.184 42.510 0.068 0.000 2.159 437 c HN 0.526 nan 8.230 nan 0.000 0.518 438 c N 1.366 119.873 118.600 -0.154 0.000 2.449 438 c HA -0.049 4.521 4.570 0.002 0.000 0.283 438 c C 2.521 176.569 174.090 -0.069 0.000 1.453 438 c CA 0.799 57.042 56.329 -0.143 0.000 1.779 438 c CB -1.102 41.218 42.510 -0.317 0.000 1.779 438 c HN 0.557 nan 8.230 nan 0.000 0.546 439 K N 0.520 120.851 120.400 -0.114 0.000 2.211 439 K HA 0.013 4.334 4.320 0.002 0.000 0.203 439 K C 0.793 177.275 176.600 -0.197 0.000 1.050 439 K CA 0.826 57.016 56.287 -0.161 0.000 0.945 439 K CB -0.425 31.923 32.500 -0.254 0.000 0.732 439 K HN 0.665 nan 8.250 nan 0.000 0.451 440 H N 0.867 119.932 119.070 -0.009 0.000 2.603 440 H HA 0.178 4.735 4.556 0.002 0.000 0.370 440 H C -2.026 173.302 175.328 0.001 0.000 1.225 440 H CA -1.656 54.393 56.048 0.002 0.000 1.410 440 H CB 0.007 29.773 29.762 0.008 0.000 1.495 440 H HN -0.095 nan 8.280 nan 0.000 0.602 441 P HA 0.075 nan 4.420 nan 0.000 0.278 441 P C 0.653 177.995 177.300 0.071 0.000 1.258 441 P CA -0.413 62.731 63.100 0.074 0.000 0.811 441 P CB 1.034 32.767 31.700 0.055 0.000 1.063 442 E N 1.205 121.434 120.200 0.049 0.000 2.108 442 E HA -0.325 4.026 4.350 0.002 0.000 0.203 442 E C 1.885 178.509 176.600 0.040 0.000 1.022 442 E CA 1.907 58.335 56.400 0.045 0.000 0.823 442 E CB -0.727 28.997 29.700 0.041 0.000 0.744 442 E HN 0.508 nan 8.360 nan 0.000 0.456 443 A N 1.027 123.865 122.820 0.029 0.000 2.009 443 A HA -0.279 4.042 4.320 0.002 0.000 0.222 443 A C 2.237 179.818 177.584 -0.004 0.000 1.175 443 A CA 2.929 54.972 52.037 0.009 0.000 0.651 443 A CB -0.707 18.290 19.000 -0.005 0.000 0.815 443 A HN 0.320 nan 8.150 nan 0.000 0.459 444 K N -0.847 119.553 120.400 -0.001 0.000 2.447 444 K HA 0.350 4.671 4.320 0.002 0.000 0.205 444 K C 1.561 178.121 176.600 -0.067 0.000 1.059 444 K CA 0.376 56.629 56.287 -0.057 0.000 1.065 444 K CB -0.243 32.189 32.500 -0.114 0.000 0.885 444 K HN 0.592 nan 8.250 nan 0.000 0.545 445 R N -0.354 120.147 120.500 0.002 0.000 2.066 445 R HA 0.099 4.440 4.340 0.002 0.000 0.232 445 R C 2.357 178.661 176.300 0.008 0.000 1.131 445 R CA 1.700 57.811 56.100 0.018 0.000 0.955 445 R CB -0.283 30.041 30.300 0.040 0.000 0.851 445 R HN 0.427 nan 8.270 nan 0.000 0.432 446 M N 0.571 120.179 119.600 0.012 0.000 2.080 446 M HA -0.108 4.373 4.480 0.002 0.000 0.260 446 M C -0.879 175.416 176.300 -0.009 0.000 1.068 446 M CA 1.961 57.266 55.300 0.009 0.000 1.109 446 M CB -0.733 31.879 32.600 0.021 0.000 1.342 446 M HN -0.056 nan 8.290 nan 0.000 0.405 447 P HA -0.152 nan 4.420 nan 0.000 0.215 447 P C 1.660 178.924 177.300 -0.061 0.000 1.153 447 P CA 1.200 64.263 63.100 -0.062 0.000 0.853 447 P CB -0.288 31.357 31.700 -0.093 0.000 0.788 448 c N -0.218 118.347 118.600 -0.057 0.000 2.413 448 c HA -0.117 4.454 4.570 0.002 0.000 0.277 448 c C 2.832 177.001 174.090 0.131 0.000 1.228 448 c CA 1.748 58.078 56.329 0.002 0.000 1.731 448 c CB -1.653 40.854 42.510 -0.005 0.000 2.042 448 c HN 0.216 nan 8.230 nan 0.000 0.468 449 A N -0.093 122.792 122.820 0.108 0.000 1.902 449 A HA -0.224 4.096 4.320 0.002 0.000 0.217 449 A C 2.166 179.809 177.584 0.097 0.000 1.181 449 A CA 2.025 54.139 52.037 0.130 0.000 0.623 449 A CB -1.018 18.025 19.000 0.073 0.000 0.818 449 A HN 0.837 nan 8.150 nan 0.000 0.443 450 E N -0.261 119.964 120.200 0.042 0.000 2.049 450 E HA -0.285 4.066 4.350 0.002 0.000 0.198 450 E C 1.692 178.306 176.600 0.024 0.000 1.007 450 E CA 1.569 57.986 56.400 0.029 0.000 0.809 450 E CB -0.298 29.409 29.700 0.010 0.000 0.749 450 E HN 0.617 nan 8.360 nan 0.000 0.450 451 D N -1.098 119.281 120.400 -0.034 0.000 2.117 451 D HA -0.162 4.479 4.640 0.002 0.000 0.197 451 D C 1.791 178.005 176.300 -0.143 0.000 0.987 451 D CA 1.113 55.040 54.000 -0.122 0.000 0.829 451 D CB -0.016 40.625 40.800 -0.266 0.000 0.961 451 D HN 0.314 nan 8.370 nan 0.000 0.460 452 Y N 0.121 120.434 120.300 0.021 0.000 2.286 452 Y HA -0.071 4.480 4.550 0.001 0.000 0.293 452 Y C 2.122 178.024 175.900 0.003 0.000 1.124 452 Y CA 0.161 58.272 58.100 0.019 0.000 1.178 452 Y CB -0.341 38.130 38.460 0.019 0.000 1.010 452 Y HN -0.037 nan 8.280 nan 0.000 0.536 453 L N -0.071 121.242 121.223 0.149 0.000 2.141 453 L HA -0.192 4.149 4.340 0.002 0.000 0.209 453 L C 2.579 179.460 176.870 0.019 0.000 1.094 453 L CA 1.899 56.773 54.840 0.057 0.000 0.763 453 L CB -1.163 40.920 42.059 0.039 0.000 0.908 453 L HN 0.316 nan 8.230 nan 0.000 0.437 454 S N -1.638 114.082 115.700 0.032 0.000 2.359 454 S HA -0.218 4.253 4.470 0.002 0.000 0.224 454 S C 2.089 176.696 174.600 0.011 0.000 1.035 454 S CA 1.551 59.764 58.200 0.021 0.000 1.018 454 S CB -1.400 61.816 63.200 0.026 0.000 0.876 454 S HN 0.314 nan 8.310 nan 0.000 0.448 455 V N 1.791 121.719 119.914 0.023 0.000 2.307 455 V HA -0.086 4.035 4.120 0.002 0.000 0.245 455 V C 2.309 178.409 176.094 0.010 0.000 1.045 455 V CA 1.978 64.293 62.300 0.025 0.000 1.024 455 V CB -0.769 31.085 31.823 0.051 0.000 0.651 455 V HN 0.445 nan 8.190 nan 0.000 0.449 456 V N 0.091 120.011 119.914 0.010 0.000 2.282 456 V HA -0.246 3.875 4.120 0.002 0.000 0.249 456 V C 2.618 178.652 176.094 -0.100 0.000 1.057 456 V CA 2.382 64.662 62.300 -0.034 0.000 1.032 456 V CB -0.855 30.944 31.823 -0.040 0.000 0.645 456 V HN 0.514 nan 8.190 nan 0.000 0.447 457 L N 0.194 121.339 121.223 -0.129 0.000 2.046 457 L HA -0.140 4.201 4.340 0.002 0.000 0.208 457 L C 2.201 179.007 176.870 -0.107 0.000 1.077 457 L CA 2.114 56.826 54.840 -0.214 0.000 0.747 457 L CB -1.232 40.712 42.059 -0.190 0.000 0.896 457 L HN 0.416 nan 8.230 nan 0.000 0.432 458 N N -1.045 117.635 118.700 -0.034 0.000 2.084 458 N HA -0.222 4.519 4.740 0.002 0.000 0.190 458 N C 1.941 177.452 175.510 0.001 0.000 1.030 458 N CA 1.692 54.745 53.050 0.005 0.000 0.849 458 N CB -0.063 38.432 38.487 0.014 0.000 1.012 458 N HN 0.436 nan 8.380 nan 0.000 0.423 459 Q N 0.457 120.251 119.800 -0.010 0.000 2.135 459 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 459 Q C 2.156 178.152 176.000 -0.007 0.000 0.981 459 Q CA 1.710 57.512 55.803 -0.002 0.000 0.856 459 Q CB -1.174 27.562 28.738 -0.003 0.000 0.902 459 Q HN 0.505 nan 8.270 nan 0.000 0.425 460 L N 0.185 121.380 121.223 -0.046 0.000 1.989 460 L HA -0.136 4.205 4.340 0.002 0.000 0.211 460 L C 2.613 179.501 176.870 0.030 0.000 1.071 460 L CA 2.491 57.299 54.840 -0.054 0.000 0.749 460 L CB -0.978 40.967 42.059 -0.190 0.000 0.890 460 L HN 0.579 nan 8.230 nan 0.000 0.431 461 c N -1.692 116.936 118.600 0.046 0.000 2.425 461 c HA -0.121 4.450 4.570 0.002 0.000 0.277 461 c C 2.741 176.900 174.090 0.113 0.000 1.280 461 c CA 0.807 57.207 56.329 0.119 0.000 1.744 461 c CB -0.950 41.633 42.510 0.122 0.000 1.989 461 c HN 0.520 nan 8.230 nan 0.000 0.491 462 V N 1.069 121.022 119.914 0.066 0.000 2.237 462 V HA -0.222 3.899 4.120 0.002 0.000 0.245 462 V C 2.389 178.514 176.094 0.052 0.000 1.046 462 V CA 1.999 64.327 62.300 0.046 0.000 1.007 462 V CB -0.706 31.132 31.823 0.025 0.000 0.638 462 V HN 0.517 nan 8.190 nan 0.000 0.445 463 L N -0.430 120.824 121.223 0.052 0.000 1.963 463 L HA -0.310 4.031 4.340 0.002 0.000 0.220 463 L C 2.647 179.556 176.870 0.064 0.000 1.076 463 L CA 2.555 57.424 54.840 0.047 0.000 0.772 463 L CB -1.360 40.728 42.059 0.048 0.000 0.892 463 L HN 0.484 nan 8.230 nan 0.000 0.435 464 H N 0.344 119.425 119.070 0.018 0.000 2.394 464 H HA -0.251 4.307 4.556 0.003 0.000 0.297 464 H C 2.215 177.559 175.328 0.026 0.000 1.113 464 H CA 2.278 58.343 56.048 0.028 0.000 1.277 464 H CB 0.131 29.923 29.762 0.050 0.000 1.370 464 H HN 0.440 nan 8.280 nan 0.000 0.506 465 E N 0.239 120.489 120.200 0.083 0.000 2.058 465 E HA -0.214 4.137 4.350 0.002 0.000 0.194 465 E C 2.607 179.177 176.600 -0.050 0.000 0.997 465 E CA 2.146 58.562 56.400 0.026 0.000 0.801 465 E CB -0.014 29.715 29.700 0.048 0.000 0.746 465 E HN 0.552 nan 8.360 nan 0.000 0.450 466 K N -0.114 120.263 120.400 -0.038 0.000 2.001 466 K HA -0.046 4.275 4.320 0.002 0.000 0.208 466 K C 1.556 178.106 176.600 -0.083 0.000 1.048 466 K CA 1.770 58.029 56.287 -0.046 0.000 0.932 466 K CB -0.925 31.561 32.500 -0.025 0.000 0.715 466 K HN 0.126 nan 8.250 nan 0.000 0.437 467 T N 2.553 117.036 114.554 -0.117 0.000 3.368 467 T HA 0.334 4.685 4.350 0.002 0.000 0.321 467 T C -2.732 171.781 174.700 -0.312 0.000 1.830 467 T CA -1.374 60.640 62.100 -0.144 0.000 1.494 467 T CB 1.013 69.835 68.868 -0.076 0.000 1.045 467 T HN 0.184 nan 8.240 nan 0.000 0.729 468 P HA 0.099 nan 4.420 nan 0.000 0.265 468 P C 0.314 177.438 177.300 -0.293 0.000 1.187 468 P CA 0.143 62.883 63.100 -0.599 0.000 0.766 468 P CB 0.867 32.418 31.700 -0.247 0.000 0.820 469 V N 0.373 120.231 119.914 -0.094 0.000 3.221 469 V HA 0.125 4.246 4.120 0.002 0.000 0.254 469 V C 0.366 176.585 176.094 0.208 0.000 1.586 469 V CA 0.442 62.813 62.300 0.119 0.000 1.074 469 V CB 0.889 32.802 31.823 0.150 0.000 0.912 469 V HN 0.556 nan 8.190 nan 0.000 0.426 470 S N 0.733 116.660 115.700 0.379 0.000 2.547 470 S HA 0.312 4.783 4.470 0.002 0.000 0.281 470 S C 0.458 175.146 174.600 0.146 0.000 1.118 470 S CA -0.089 58.222 58.200 0.185 0.000 0.947 470 S CB 1.744 65.001 63.200 0.097 0.000 1.053 470 S HN 0.505 nan 8.310 nan 0.000 0.482 471 D N 4.738 125.185 120.400 0.079 0.000 2.144 471 D HA -0.162 4.479 4.640 0.002 0.000 0.200 471 D C 1.482 177.779 176.300 -0.005 0.000 0.978 471 D CA 0.897 54.925 54.000 0.048 0.000 0.833 471 D CB -0.163 40.655 40.800 0.029 0.000 0.961 471 D HN 0.541 nan 8.370 nan 0.000 0.470 472 R N 0.630 121.111 120.500 -0.031 0.000 2.091 472 R HA -0.057 4.284 4.340 0.002 0.000 0.238 472 R C 2.677 178.862 176.300 -0.192 0.000 1.136 472 R CA 1.155 57.198 56.100 -0.095 0.000 0.959 472 R CB -0.500 29.756 30.300 -0.073 0.000 0.856 472 R HN 0.108 nan 8.270 nan 0.000 0.437 473 V N 0.299 120.094 119.914 -0.198 0.000 2.358 473 V HA -0.224 3.897 4.120 0.002 0.000 0.246 473 V C 2.011 177.952 176.094 -0.255 0.000 1.047 473 V CA 2.227 64.340 62.300 -0.313 0.000 1.035 473 V CB -0.585 30.906 31.823 -0.553 0.000 0.658 473 V HN 0.407 nan 8.190 nan 0.000 0.452 474 T N -0.480 114.011 114.554 -0.105 0.000 2.867 474 T HA -0.195 4.156 4.350 0.002 0.000 0.268 474 T C 1.910 176.594 174.700 -0.026 0.000 1.057 474 T CA 1.514 63.638 62.100 0.040 0.000 1.136 474 T CB -0.148 68.808 68.868 0.148 0.000 0.874 474 T HN 0.464 nan 8.240 nan 0.000 0.466 475 K N 0.484 120.834 120.400 -0.083 0.000 2.002 475 K HA -0.116 4.205 4.320 0.002 0.000 0.209 475 K C 2.403 178.916 176.600 -0.146 0.000 1.048 475 K CA 1.519 57.750 56.287 -0.094 0.000 0.930 475 K CB -0.432 32.003 32.500 -0.109 0.000 0.714 475 K HN 0.320 nan 8.250 nan 0.000 0.438 476 c N 0.562 118.976 118.600 -0.310 0.000 2.429 476 c HA -0.102 4.469 4.570 0.002 0.000 0.277 476 c C 2.896 176.880 174.090 -0.176 0.000 1.262 476 c CA 0.449 56.513 56.329 -0.442 0.000 1.733 476 c CB -0.944 40.802 42.510 -1.273 0.000 2.010 476 c HN 0.652 nan 8.230 nan 0.000 0.483 477 c N 1.086 119.641 118.600 -0.075 0.000 2.419 477 c HA -0.060 4.511 4.570 0.002 0.000 0.283 477 c C 2.487 176.637 174.090 0.101 0.000 1.373 477 c CA 1.891 58.291 56.329 0.118 0.000 1.781 477 c CB -1.683 40.918 42.510 0.151 0.000 1.886 477 c HN 0.842 nan 8.230 nan 0.000 0.520 478 T N -2.820 111.768 114.554 0.057 0.000 3.085 478 T HA 0.156 4.507 4.350 0.002 0.000 0.264 478 T C 0.057 174.814 174.700 0.095 0.000 1.019 478 T CA 0.018 62.164 62.100 0.077 0.000 0.910 478 T CB 0.181 69.078 68.868 0.048 0.000 1.059 478 T HN 0.412 nan 8.240 nan 0.000 0.542 479 E N 2.176 122.415 120.200 0.066 0.000 2.405 479 E HA 0.431 4.782 4.350 0.002 0.000 0.253 479 E C 0.284 176.943 176.600 0.098 0.000 1.257 479 E CA -0.368 56.060 56.400 0.047 0.000 0.960 479 E CB 0.898 30.587 29.700 -0.018 0.000 1.077 479 E HN 0.221 nan 8.360 nan 0.000 0.512 480 S N -0.240 115.466 115.700 0.011 0.000 2.568 480 S HA 0.109 4.580 4.470 0.002 0.000 0.282 480 S C 0.945 175.437 174.600 -0.179 0.000 1.338 480 S CA 0.148 58.262 58.200 -0.145 0.000 1.045 480 S CB 0.021 63.115 63.200 -0.177 0.000 0.873 480 S HN 0.733 nan 8.310 nan 0.000 0.516 481 L N 4.546 125.488 121.223 -0.468 0.000 2.693 481 L HA 0.393 4.734 4.340 0.002 0.000 0.242 481 L C 1.321 178.103 176.870 -0.145 0.000 1.157 481 L CA 0.650 55.371 54.840 -0.197 0.000 0.929 481 L CB -1.324 40.637 42.059 -0.163 0.000 1.103 481 L HN 0.772 nan 8.230 nan 0.000 0.430 482 V N -1.941 117.877 119.914 -0.161 0.000 3.539 482 V HA 0.011 4.132 4.120 0.002 0.000 0.262 482 V C 1.783 177.834 176.094 -0.071 0.000 1.381 482 V CA 0.879 63.116 62.300 -0.105 0.000 1.060 482 V CB 0.044 31.789 31.823 -0.131 0.000 0.842 482 V HN 0.806 nan 8.190 nan 0.000 0.445 483 N N 0.042 118.703 118.700 -0.064 0.000 2.220 483 N HA 0.071 4.812 4.740 0.002 0.000 0.195 483 N C 1.784 177.289 175.510 -0.009 0.000 1.123 483 N CA -0.151 52.875 53.050 -0.040 0.000 0.874 483 N CB 0.508 38.967 38.487 -0.047 0.000 0.995 483 N HN 0.322 nan 8.380 nan 0.000 0.498 484 R N 1.932 122.446 120.500 0.022 0.000 2.113 484 R HA -0.111 4.230 4.340 0.002 0.000 0.231 484 R C 2.304 178.724 176.300 0.201 0.000 1.129 484 R CA 1.462 57.626 56.100 0.107 0.000 0.915 484 R CB -0.108 30.280 30.300 0.148 0.000 0.837 484 R HN 0.019 nan 8.270 nan 0.000 0.430 485 R N 0.252 120.849 120.500 0.162 0.000 2.083 485 R HA -0.073 4.268 4.340 0.002 0.000 0.237 485 R C -0.795 175.593 176.300 0.146 0.000 1.137 485 R CA 1.865 58.068 56.100 0.173 0.000 0.951 485 R CB -1.470 28.878 30.300 0.080 0.000 0.851 485 R HN 0.310 nan 8.270 nan 0.000 0.434 486 P HA -0.121 nan 4.420 nan 0.000 0.215 486 P C 1.662 178.977 177.300 0.026 0.000 1.153 486 P CA 1.076 64.197 63.100 0.034 0.000 0.853 486 P CB -0.314 31.384 31.700 -0.003 0.000 0.788 487 c N -2.192 116.403 118.600 -0.009 0.000 2.422 487 c HA -0.100 4.471 4.570 0.002 0.000 0.279 487 c C 2.336 176.334 174.090 -0.153 0.000 1.305 487 c CA 0.607 56.871 56.329 -0.108 0.000 1.757 487 c CB -2.237 40.157 42.510 -0.194 0.000 1.962 487 c HN 0.049 nan 8.230 nan 0.000 0.499 488 F N 0.991 120.932 119.950 -0.015 0.000 2.293 488 F HA 0.033 4.562 4.527 0.003 0.000 0.297 488 F C 2.727 178.538 175.800 0.019 0.000 1.089 488 F CA 1.621 59.611 58.000 -0.016 0.000 1.377 488 F CB -0.510 38.463 39.000 -0.045 0.000 1.051 488 F HN 0.087 nan 8.300 nan 0.000 0.511 489 S N -0.230 115.587 115.700 0.195 0.000 2.402 489 S HA -0.095 4.376 4.470 0.002 0.000 0.229 489 S C 2.153 176.808 174.600 0.092 0.000 1.021 489 S CA 0.936 59.221 58.200 0.142 0.000 0.974 489 S CB -0.474 62.785 63.200 0.099 0.000 0.800 489 S HN 0.312 nan 8.310 nan 0.000 0.484 490 A N 0.716 123.567 122.820 0.052 0.000 2.235 490 A HA 0.292 4.613 4.320 0.002 0.000 0.208 490 A C 0.691 178.286 177.584 0.018 0.000 1.172 490 A CA 0.061 52.111 52.037 0.022 0.000 0.786 490 A CB -0.388 18.609 19.000 -0.006 0.000 0.804 490 A HN 0.400 nan 8.150 nan 0.000 0.479 491 L N 0.968 122.215 121.223 0.039 0.000 2.490 491 L HA 0.112 4.453 4.340 0.002 0.000 0.274 491 L C 0.399 177.296 176.870 0.045 0.000 1.201 491 L CA 0.253 55.115 54.840 0.037 0.000 0.869 491 L CB 0.435 42.542 42.059 0.081 0.000 1.123 491 L HN 0.408 nan 8.230 nan 0.000 0.484 492 E N 1.356 121.572 120.200 0.027 0.000 2.299 492 E HA 0.384 4.735 4.350 0.002 0.000 0.260 492 E C -0.919 175.694 176.600 0.021 0.000 0.944 492 E CA -1.094 55.319 56.400 0.022 0.000 0.815 492 E CB 2.208 31.916 29.700 0.013 0.000 1.252 492 E HN 0.202 nan 8.360 nan 0.000 0.418 493 V N 1.841 121.763 119.914 0.013 0.000 2.814 493 V HA -0.108 4.013 4.120 0.002 0.000 0.307 493 V C 0.267 176.375 176.094 0.024 0.000 1.089 493 V CA 0.631 62.939 62.300 0.012 0.000 1.212 493 V CB 0.355 32.184 31.823 0.009 0.000 0.912 493 V HN 0.627 nan 8.190 nan 0.000 0.497 494 D N 3.967 124.386 120.400 0.031 0.000 2.339 494 D HA 0.090 4.731 4.640 0.002 0.000 0.241 494 D C 0.938 177.289 176.300 0.085 0.000 1.183 494 D CA -0.280 53.754 54.000 0.057 0.000 0.859 494 D CB 1.255 42.092 40.800 0.062 0.000 1.067 494 D HN 0.549 nan 8.370 nan 0.000 0.484 495 E N 2.101 122.341 120.200 0.066 0.000 2.072 495 E HA -0.093 4.257 4.350 0.002 0.000 0.190 495 E C 1.669 178.313 176.600 0.073 0.000 0.982 495 E CA 0.967 57.403 56.400 0.060 0.000 0.803 495 E CB -0.142 29.581 29.700 0.037 0.000 0.755 495 E HN 0.523 nan 8.360 nan 0.000 0.453 496 T N 1.008 115.609 114.554 0.078 0.000 2.622 496 T HA -0.218 4.133 4.350 0.002 0.000 0.266 496 T C 0.732 175.489 174.700 0.094 0.000 1.047 496 T CA 0.829 62.972 62.100 0.072 0.000 1.159 496 T CB -0.672 68.239 68.868 0.071 0.000 0.863 496 T HN 0.189 nan 8.240 nan 0.000 0.422 497 Y N 3.034 123.346 120.300 0.020 0.000 2.996 497 Y HA -0.003 4.548 4.550 0.001 0.000 0.367 497 Y C -0.424 175.489 175.900 0.022 0.000 1.251 497 Y CA -0.559 57.556 58.100 0.025 0.000 1.614 497 Y CB -0.096 38.381 38.460 0.029 0.000 1.123 497 Y HN -0.077 nan 8.280 nan 0.000 0.571 498 V N 9.774 129.308 119.914 -0.633 0.000 2.394 498 V HA 0.272 4.393 4.120 0.002 0.000 0.282 498 V C -1.841 173.751 176.094 -0.837 0.000 1.031 498 V CA -2.091 59.897 62.300 -0.521 0.000 0.881 498 V CB 1.107 32.773 31.823 -0.262 0.000 0.982 498 V HN 0.741 nan 8.190 nan 0.000 0.451 499 P HA -0.066 nan 4.420 nan 0.000 0.265 499 P C -0.202 177.035 177.300 -0.106 0.000 1.167 499 P CA 0.360 63.323 63.100 -0.228 0.000 0.760 499 P CB 0.435 32.065 31.700 -0.117 0.000 0.783 500 K N 2.366 122.841 120.400 0.126 0.000 2.270 500 K HA 0.067 4.388 4.320 0.002 0.000 0.276 500 K C 0.354 177.129 176.600 0.291 0.000 1.023 500 K CA -0.360 56.041 56.287 0.190 0.000 0.955 500 K CB 0.377 33.032 32.500 0.259 0.000 0.975 500 K HN 0.371 nan 8.250 nan 0.000 0.471 501 E N 2.679 122.984 120.200 0.175 0.000 2.452 501 E HA -0.107 4.244 4.350 0.002 0.000 0.261 501 E C -0.920 175.780 176.600 0.167 0.000 0.987 501 E CA 0.148 56.661 56.400 0.189 0.000 0.926 501 E CB 0.161 29.921 29.700 0.100 0.000 0.934 501 E HN 0.301 nan 8.360 nan 0.000 0.452 502 F N 4.927 124.906 119.950 0.048 0.000 2.607 502 F HA 0.123 4.650 4.527 0.001 0.000 0.374 502 F C 0.082 175.839 175.800 -0.072 0.000 1.104 502 F CA 0.309 58.171 58.000 -0.229 0.000 1.296 502 F CB 0.439 39.341 39.000 -0.164 0.000 1.085 502 F HN 0.393 nan 8.300 nan 0.000 0.584 503 N N 5.072 123.127 118.700 -1.075 0.000 2.531 503 N HA 0.320 5.061 4.740 0.002 0.000 0.268 503 N C 0.297 175.201 175.510 -1.010 0.000 1.023 503 N CA 0.206 52.804 53.050 -0.755 0.000 0.896 503 N CB 1.645 39.860 38.487 -0.454 0.000 1.233 503 N HN 0.807 nan 8.380 nan 0.000 0.512 504 A N 3.656 126.108 122.820 -0.613 0.000 1.892 504 A HA -0.231 4.090 4.320 0.002 0.000 0.218 504 A C 2.004 179.500 177.584 -0.147 0.000 1.188 504 A CA 2.701 54.651 52.037 -0.145 0.000 0.631 504 A CB -1.190 17.914 19.000 0.174 0.000 0.822 504 A HN 0.785 nan 8.150 nan 0.000 0.447 505 E N -0.954 119.138 120.200 -0.179 0.000 2.070 505 E HA -0.247 4.103 4.350 0.002 0.000 0.197 505 E C 1.971 178.386 176.600 -0.307 0.000 1.004 505 E CA 2.235 58.530 56.400 -0.175 0.000 0.805 505 E CB -1.953 27.657 29.700 -0.151 0.000 0.744 505 E HN 0.665 nan 8.360 nan 0.000 0.451 506 T N -0.355 113.906 114.554 -0.490 0.000 2.849 506 T HA -0.053 4.298 4.350 0.002 0.000 0.270 506 T C 0.508 174.637 174.700 -0.953 0.000 1.066 506 T CA 1.266 62.900 62.100 -0.777 0.000 1.130 506 T CB -0.303 67.909 68.868 -1.093 0.000 0.864 506 T HN 0.448 nan 8.240 nan 0.000 0.481 507 F N 1.716 121.524 119.950 -0.237 0.000 2.855 507 F HA 0.288 4.816 4.527 0.001 0.000 0.317 507 F C 0.653 176.431 175.800 -0.038 0.000 1.169 507 F CA -1.027 56.916 58.000 -0.096 0.000 1.299 507 F CB -0.162 38.897 39.000 0.097 0.000 0.962 507 F HN -0.066 nan 8.300 nan 0.000 0.506 508 T N -2.037 112.381 114.554 -0.227 0.000 2.807 508 T HA 0.739 5.090 4.350 0.002 0.000 0.279 508 T C -0.810 173.700 174.700 -0.317 0.000 0.993 508 T CA -0.561 61.513 62.100 -0.042 0.000 0.970 508 T CB 1.697 70.559 68.868 -0.009 0.000 0.950 508 T HN -0.098 nan 8.240 nan 0.000 0.441 509 F N 0.612 120.668 119.950 0.177 0.000 2.551 509 F HA 0.595 5.122 4.527 0.001 0.000 0.316 509 F C 0.283 175.995 175.800 -0.146 0.000 1.089 509 F CA -1.138 56.955 58.000 0.155 0.000 0.915 509 F CB 1.602 40.843 39.000 0.401 0.000 1.186 509 F HN 0.627 nan 8.300 nan 0.000 0.456 510 H N -0.156 118.933 119.070 0.031 0.000 2.615 510 H HA 0.605 5.162 4.556 0.002 0.000 0.346 510 H C 0.688 175.480 175.328 -0.894 0.000 1.200 510 H CA -0.391 55.477 56.048 -0.301 0.000 1.264 510 H CB 1.303 30.975 29.762 -0.150 0.000 1.699 510 H HN 0.710 nan 8.280 nan 0.000 0.567 511 A N 0.758 122.984 122.820 -0.989 0.000 2.131 511 A HA -0.204 4.117 4.320 0.002 0.000 0.220 511 A C 1.682 179.015 177.584 -0.419 0.000 1.158 511 A CA 1.586 52.997 52.037 -1.042 0.000 0.665 511 A CB -0.738 18.029 19.000 -0.389 0.000 0.795 511 A HN 0.892 nan 8.150 nan 0.000 0.460 512 D N 0.114 120.371 120.400 -0.238 0.000 2.182 512 D HA -0.184 4.457 4.640 0.002 0.000 0.201 512 D C 1.758 178.012 176.300 -0.076 0.000 0.986 512 D CA 1.534 55.468 54.000 -0.110 0.000 0.847 512 D CB -1.060 39.699 40.800 -0.069 0.000 0.942 512 D HN 0.381 nan 8.370 nan 0.000 0.467 513 I N 0.797 121.318 120.570 -0.082 0.000 2.657 513 I HA -0.222 3.949 4.170 0.002 0.000 0.261 513 I C 2.253 178.370 176.117 0.001 0.000 1.212 513 I CA 0.853 62.158 61.300 0.009 0.000 1.453 513 I CB -1.280 36.773 38.000 0.088 0.000 1.092 513 I HN 0.381 nan 8.210 nan 0.000 0.452 514 c N 0.694 119.273 118.600 -0.035 0.000 2.475 514 c HA -0.051 4.520 4.570 0.002 0.000 0.279 514 c C 2.886 176.972 174.090 -0.006 0.000 1.322 514 c CA 1.287 57.617 56.329 0.001 0.000 1.734 514 c CB -1.657 40.867 42.510 0.023 0.000 2.005 514 c HN 0.766 nan 8.230 nan 0.000 0.495 515 T N -0.451 114.093 114.554 -0.018 0.000 3.088 515 T HA 0.254 4.605 4.350 0.002 0.000 0.259 515 T C 0.730 175.426 174.700 -0.007 0.000 1.122 515 T CA 0.975 63.067 62.100 -0.012 0.000 1.095 515 T CB -0.945 67.912 68.868 -0.018 0.000 0.930 515 T HN 0.487 nan 8.240 nan 0.000 0.508 516 L N 2.196 123.418 121.223 -0.002 0.000 2.482 516 L HA 0.687 5.028 4.340 0.002 0.000 0.273 516 L C 0.912 177.785 176.870 0.005 0.000 1.228 516 L CA -0.395 54.450 54.840 0.008 0.000 0.827 516 L CB -0.564 nan 42.059 nan 0.000 1.099 516 L HN 0.688 nan 8.230 nan 0.000 0.494 517 S N -0.131 115.573 115.700 0.007 0.000 2.586 517 S HA 0.343 4.814 4.470 0.002 0.000 0.274 517 S C 0.810 175.409 174.600 -0.002 0.000 1.281 517 S CA 0.048 58.249 58.200 0.001 0.000 1.035 517 S CB 1.257 64.460 63.200 0.005 0.000 0.962 517 S HN 0.795 nan 8.310 nan 0.000 0.512 518 E N 2.155 122.344 120.200 -0.017 0.000 2.119 518 E HA -0.293 4.058 4.350 0.002 0.000 0.221 518 E C 1.768 178.352 176.600 -0.026 0.000 1.062 518 E CA 2.062 58.438 56.400 -0.041 0.000 0.894 518 E CB -0.567 29.101 29.700 -0.054 0.000 0.785 518 E HN 0.903 nan 8.360 nan 0.000 0.472 519 K N 0.511 120.910 120.400 -0.002 0.000 2.089 519 K HA -0.266 4.055 4.320 0.002 0.000 0.210 519 K C 2.309 178.933 176.600 0.040 0.000 1.048 519 K CA 2.482 58.784 56.287 0.024 0.000 0.926 519 K CB -0.091 32.428 32.500 0.031 0.000 0.714 519 K HN 0.217 nan 8.250 nan 0.000 0.448 520 E N 1.430 121.650 120.200 0.033 0.000 2.047 520 E HA -0.220 4.131 4.350 0.002 0.000 0.191 520 E C 1.706 178.345 176.600 0.065 0.000 0.987 520 E CA 1.643 58.070 56.400 0.045 0.000 0.799 520 E CB -0.616 nan 29.700 nan 0.000 0.752 520 E HN 0.731 nan 8.360 nan 0.000 0.449 521 E N 0.381 120.612 120.200 0.051 0.000 2.031 521 E HA -0.248 4.103 4.350 0.002 0.000 0.193 521 E C 2.511 179.177 176.600 0.111 0.000 0.994 521 E CA 1.299 57.744 56.400 0.076 0.000 0.800 521 E CB -0.323 29.395 29.700 0.031 0.000 0.752 521 E HN 0.646 nan 8.360 nan 0.000 0.447 522 Q N 0.802 120.639 119.800 0.063 0.000 2.014 522 Q HA -0.199 4.141 4.340 0.002 0.000 0.207 522 Q C 2.437 178.571 176.000 0.224 0.000 0.993 522 Q CA 1.645 57.541 55.803 0.155 0.000 0.850 522 Q CB -0.396 28.406 28.738 0.106 0.000 0.916 522 Q HN 0.349 nan 8.270 nan 0.000 0.417 523 I N 0.892 121.556 120.570 0.157 0.000 2.248 523 I HA -0.326 3.844 4.170 0.002 0.000 0.248 523 I C 2.822 179.023 176.117 0.141 0.000 1.107 523 I CA 1.718 63.099 61.300 0.135 0.000 1.373 523 I CB -0.647 37.410 38.000 0.095 0.000 1.055 523 I HN 0.267 nan 8.210 nan 0.000 0.418 524 K N 1.380 121.876 120.400 0.159 0.000 2.057 524 K HA -0.154 4.167 4.320 0.002 0.000 0.206 524 K C 2.041 178.799 176.600 0.264 0.000 1.050 524 K CA 1.507 57.912 56.287 0.196 0.000 0.935 524 K CB -0.691 31.943 32.500 0.223 0.000 0.715 524 K HN 0.348 nan 8.250 nan 0.000 0.439 525 K N 0.414 120.984 120.400 0.282 0.000 2.057 525 K HA -0.124 4.197 4.320 0.002 0.000 0.207 525 K C 2.628 179.335 176.600 0.178 0.000 1.049 525 K CA 1.652 58.104 56.287 0.276 0.000 0.931 525 K CB -0.024 32.678 32.500 0.336 0.000 0.714 525 K HN 0.529 nan 8.250 nan 0.000 0.440 526 Q N -0.083 119.826 119.800 0.181 0.000 2.167 526 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 526 Q C 1.886 177.939 176.000 0.089 0.000 0.970 526 Q CA 1.438 57.309 55.803 0.114 0.000 0.855 526 Q CB -0.041 28.767 28.738 0.117 0.000 0.911 526 Q HN 0.290 nan 8.270 nan 0.000 0.438 527 T N 0.701 115.316 114.554 0.102 0.000 2.857 527 T HA -0.073 4.278 4.350 0.002 0.000 0.266 527 T C 1.884 176.626 174.700 0.071 0.000 1.048 527 T CA 1.074 63.215 62.100 0.069 0.000 1.139 527 T CB -0.120 68.780 68.868 0.053 0.000 0.874 527 T HN 0.374 nan 8.240 nan 0.000 0.455 528 A N 1.093 123.988 122.820 0.125 0.000 1.930 528 A HA 0.064 4.384 4.320 0.002 0.000 0.217 528 A C 2.178 179.891 177.584 0.216 0.000 1.175 528 A CA 0.931 53.081 52.037 0.190 0.000 0.627 528 A CB -0.675 18.531 19.000 0.343 0.000 0.815 528 A HN 0.389 nan 8.150 nan 0.000 0.443 529 L N 0.032 121.320 121.223 0.107 0.000 1.994 529 L HA -0.127 4.214 4.340 0.002 0.000 0.208 529 L C 2.440 179.363 176.870 0.088 0.000 1.071 529 L CA 2.031 56.911 54.840 0.066 0.000 0.745 529 L CB -0.650 41.418 42.059 0.014 0.000 0.892 529 L HN 0.163 nan 8.230 nan 0.000 0.431 530 V N -0.084 119.874 119.914 0.072 0.000 2.282 530 V HA -0.293 3.828 4.120 0.002 0.000 0.249 530 V C 2.680 178.837 176.094 0.105 0.000 1.057 530 V CA 1.952 64.290 62.300 0.063 0.000 1.032 530 V CB -0.756 31.093 31.823 0.043 0.000 0.645 530 V HN 0.482 nan 8.190 nan 0.000 0.447 531 E N -0.258 120.023 120.200 0.136 0.000 2.110 531 E HA -0.213 4.138 4.350 0.002 0.000 0.193 531 E C 2.104 178.947 176.600 0.405 0.000 0.988 531 E CA 1.214 57.729 56.400 0.192 0.000 0.804 531 E CB -0.458 29.260 29.700 0.030 0.000 0.745 531 E HN 0.490 nan 8.360 nan 0.000 0.458 532 L N 0.599 122.077 121.223 0.425 0.000 2.017 532 L HA -0.123 4.218 4.340 0.002 0.000 0.208 532 L C 2.248 179.245 176.870 0.212 0.000 1.073 532 L CA 1.397 56.414 54.840 0.295 0.000 0.745 532 L CB -0.678 41.444 42.059 0.104 0.000 0.894 532 L HN -0.107 nan 8.230 nan 0.000 0.432 533 V N -0.158 119.845 119.914 0.147 0.000 2.515 533 V HA -0.256 3.865 4.120 0.002 0.000 0.250 533 V C 2.547 178.728 176.094 0.145 0.000 1.058 533 V CA 1.857 64.217 62.300 0.099 0.000 1.064 533 V CB -0.752 31.096 31.823 0.041 0.000 0.675 533 V HN 0.466 nan 8.190 nan 0.000 0.461 534 K N -0.724 119.789 120.400 0.188 0.000 2.288 534 K HA -0.166 4.155 4.320 0.002 0.000 0.201 534 K C 2.103 178.956 176.600 0.421 0.000 1.048 534 K CA 1.252 57.699 56.287 0.267 0.000 0.956 534 K CB -0.144 32.490 32.500 0.224 0.000 0.746 534 K HN 0.574 nan 8.250 nan 0.000 0.461 535 H N 0.532 119.752 119.070 0.249 0.000 2.486 535 H HA 0.133 4.690 4.556 0.002 0.000 0.287 535 H C 0.006 175.431 175.328 0.162 0.000 1.010 535 H CA 0.852 57.033 56.048 0.222 0.000 1.324 535 H CB 0.637 30.561 29.762 0.270 0.000 1.446 535 H HN -0.236 nan 8.280 nan 0.000 0.537 536 K N 1.415 121.823 120.400 0.013 0.000 3.084 536 K HA 0.183 4.504 4.320 0.002 0.000 0.172 536 K C -2.307 174.307 176.600 0.023 0.000 1.078 536 K CA -1.543 54.699 56.287 -0.074 0.000 0.875 536 K CB 1.446 33.894 32.500 -0.086 0.000 1.064 536 K HN 0.315 nan 8.250 nan 0.000 0.597 537 P HA -0.147 nan 4.420 nan 0.000 0.226 537 P C 0.436 177.766 177.300 0.050 0.000 1.146 537 P CA 0.905 64.067 63.100 0.102 0.000 0.773 537 P CB 0.453 32.294 31.700 0.235 0.000 0.772 538 K N -0.729 119.685 120.400 0.023 0.000 2.374 538 K HA 0.266 4.587 4.320 0.002 0.000 0.196 538 K C 1.126 177.722 176.600 -0.006 0.000 1.023 538 K CA -0.259 56.032 56.287 0.007 0.000 1.103 538 K CB -0.004 32.495 32.500 -0.002 0.000 0.848 538 K HN 0.057 nan 8.250 nan 0.000 0.528 539 A N 2.223 125.038 122.820 -0.009 0.000 2.498 539 A HA 0.184 4.505 4.320 0.002 0.000 0.239 539 A C 0.753 178.329 177.584 -0.013 0.000 1.068 539 A CA 0.086 52.115 52.037 -0.014 0.000 0.766 539 A CB -0.069 18.922 19.000 -0.015 0.000 1.003 539 A HN 0.354 nan 8.150 nan 0.000 0.497 540 T N -0.791 113.754 114.554 -0.015 0.000 2.881 540 T HA 0.601 4.952 4.350 0.002 0.000 0.278 540 T C 1.454 176.144 174.700 -0.017 0.000 0.982 540 T CA 0.137 62.228 62.100 -0.015 0.000 0.989 540 T CB 1.097 69.958 68.868 -0.013 0.000 1.058 540 T HN 1.012 nan 8.240 nan 0.000 0.529 541 K N 0.466 120.855 120.400 -0.018 0.000 2.044 541 K HA -0.143 4.178 4.320 0.002 0.000 0.210 541 K C 2.100 178.693 176.600 -0.013 0.000 1.049 541 K CA 2.076 58.352 56.287 -0.019 0.000 0.927 541 K CB -1.428 31.061 32.500 -0.018 0.000 0.713 541 K HN 0.794 nan 8.250 nan 0.000 0.443 542 E N 0.611 120.805 120.200 -0.010 0.000 2.031 542 E HA -0.201 4.150 4.350 0.002 0.000 0.193 542 E C 2.367 178.962 176.600 -0.007 0.000 0.994 542 E CA 1.517 57.913 56.400 -0.007 0.000 0.800 542 E CB -0.290 29.406 29.700 -0.006 0.000 0.752 542 E HN 0.770 nan 8.360 nan 0.000 0.447 543 Q N 0.066 119.859 119.800 -0.011 0.000 2.061 543 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 543 Q C 2.319 178.311 176.000 -0.012 0.000 0.984 543 Q CA 1.077 56.873 55.803 -0.013 0.000 0.846 543 Q CB -0.214 28.514 28.738 -0.017 0.000 0.902 543 Q HN 0.111 nan 8.270 nan 0.000 0.421 544 L N 1.219 122.433 121.223 -0.014 0.000 1.994 544 L HA -0.225 4.116 4.340 0.002 0.000 0.208 544 L C 2.374 179.240 176.870 -0.007 0.000 1.071 544 L CA 1.978 56.809 54.840 -0.015 0.000 0.745 544 L CB -0.787 41.261 42.059 -0.019 0.000 0.892 544 L HN 0.120 nan 8.230 nan 0.000 0.431 545 K N -0.016 120.381 120.400 -0.004 0.000 2.034 545 K HA -0.231 4.090 4.320 0.002 0.000 0.214 545 K C 1.957 178.566 176.600 0.015 0.000 1.051 545 K CA 2.199 58.489 56.287 0.005 0.000 0.931 545 K CB -0.788 31.713 32.500 0.003 0.000 0.715 545 K HN 0.269 nan 8.250 nan 0.000 0.446 546 A N 0.356 123.181 122.820 0.010 0.000 1.892 546 A HA -0.147 4.174 4.320 0.002 0.000 0.218 546 A C 2.447 180.045 177.584 0.023 0.000 1.188 546 A CA 2.150 54.195 52.037 0.013 0.000 0.631 546 A CB -1.012 17.990 19.000 0.003 0.000 0.822 546 A HN 0.185 nan 8.150 nan 0.000 0.447 547 V N -0.010 119.912 119.914 0.015 0.000 2.287 547 V HA -0.364 3.757 4.120 0.002 0.000 0.248 547 V C 2.687 178.821 176.094 0.067 0.000 1.053 547 V CA 2.423 64.736 62.300 0.022 0.000 1.027 547 V CB -0.723 31.094 31.823 -0.010 0.000 0.646 547 V HN 0.594 nan 8.190 nan 0.000 0.447 548 M N -0.496 119.138 119.600 0.057 0.000 2.149 548 M HA -0.233 4.248 4.480 0.002 0.000 0.261 548 M C 1.915 178.314 176.300 0.164 0.000 1.064 548 M CA 2.106 57.471 55.300 0.107 0.000 1.102 548 M CB -0.737 31.901 32.600 0.063 0.000 1.369 548 M HN 0.356 nan 8.290 nan 0.000 0.408 549 D N 0.709 121.171 120.400 0.103 0.000 2.092 549 D HA -0.167 4.474 4.640 0.002 0.000 0.193 549 D C 1.572 177.932 176.300 0.100 0.000 0.994 549 D CA 1.403 55.457 54.000 0.089 0.000 0.828 549 D CB -0.390 40.442 40.800 0.052 0.000 0.963 549 D HN 0.249 nan 8.370 nan 0.000 0.450 550 D N -0.595 119.860 120.400 0.090 0.000 2.133 550 D HA -0.178 4.463 4.640 0.002 0.000 0.195 550 D C 1.764 178.141 176.300 0.129 0.000 0.997 550 D CA 0.544 54.590 54.000 0.078 0.000 0.840 550 D CB -0.436 40.392 40.800 0.046 0.000 0.947 550 D HN 0.155 nan 8.370 nan 0.000 0.452 551 F N 1.406 121.375 119.950 0.032 0.000 2.069 551 F HA -0.186 4.342 4.527 0.002 0.000 0.298 551 F C 2.227 178.092 175.800 0.109 0.000 1.113 551 F CA 1.520 59.569 58.000 0.081 0.000 1.214 551 F CB -0.593 38.431 39.000 0.039 0.000 0.978 551 F HN -0.045 nan 8.300 nan 0.000 0.474 552 A N 0.633 123.558 122.820 0.174 0.000 1.870 552 A HA -0.278 4.043 4.320 0.002 0.000 0.219 552 A C 2.471 180.028 177.584 -0.046 0.000 1.224 552 A CA 2.926 55.003 52.037 0.066 0.000 0.650 552 A CB -1.779 17.279 19.000 0.097 0.000 0.836 552 A HN 0.580 nan 8.150 nan 0.000 0.454 553 A N -1.264 121.550 122.820 -0.010 0.000 1.852 553 A HA -0.183 4.138 4.320 0.002 0.000 0.217 553 A C 2.071 179.600 177.584 -0.093 0.000 1.215 553 A CA 2.087 54.102 52.037 -0.037 0.000 0.641 553 A CB -1.256 17.742 19.000 -0.003 0.000 0.838 553 A HN 1.076 nan 8.150 nan 0.000 0.450 554 F N 0.359 120.157 119.950 -0.253 0.000 2.068 554 F HA -0.386 4.142 4.527 0.001 0.000 0.289 554 F C 2.123 177.641 175.800 -0.471 0.000 1.089 554 F CA 2.584 60.365 58.000 -0.366 0.000 1.263 554 F CB -0.466 38.265 39.000 -0.448 0.000 0.955 554 F HN 0.120 nan 8.300 nan 0.000 0.501 555 V N 0.233 119.724 119.914 -0.704 0.000 2.216 555 V HA -0.314 3.807 4.120 0.002 0.000 0.242 555 V C 2.772 178.616 176.094 -0.416 0.000 1.042 555 V CA 2.831 64.728 62.300 -0.671 0.000 0.991 555 V CB -1.747 29.819 31.823 -0.428 0.000 0.633 555 V HN 0.589 nan 8.190 nan 0.000 0.449 556 E N 0.105 120.157 120.200 -0.247 0.000 2.169 556 E HA -0.403 3.948 4.350 0.002 0.000 0.202 556 E C 2.345 178.838 176.600 -0.178 0.000 1.016 556 E CA 2.632 58.937 56.400 -0.158 0.000 0.817 556 E CB -0.850 28.789 29.700 -0.101 0.000 0.736 556 E HN 0.480 nan 8.360 nan 0.000 0.462 557 K N -0.742 119.521 120.400 -0.228 0.000 1.984 557 K HA -0.086 4.235 4.320 0.002 0.000 0.209 557 K C 2.417 178.847 176.600 -0.284 0.000 1.046 557 K CA 1.179 57.341 56.287 -0.209 0.000 0.934 557 K CB -1.204 31.192 32.500 -0.173 0.000 0.717 557 K HN 0.768 nan 8.250 nan 0.000 0.438 558 c N 0.776 119.054 118.600 -0.537 0.000 2.413 558 c HA 0.092 4.663 4.570 0.002 0.000 0.278 558 c C 1.985 175.901 174.090 -0.290 0.000 1.224 558 c CA 0.286 56.213 56.329 -0.671 0.000 1.732 558 c CB -0.889 40.509 42.510 -1.854 0.000 2.050 558 c HN 0.740 nan 8.230 nan 0.000 0.463 559 c N 1.350 119.841 118.600 -0.182 0.000 2.727 559 c HA 0.349 4.920 4.570 0.002 0.000 0.401 559 c C 0.915 174.982 174.090 -0.039 0.000 1.294 559 c CA 0.117 56.469 56.329 0.037 0.000 2.134 559 c CB 0.167 42.708 42.510 0.052 0.000 2.724 559 c HN 0.659 nan 8.230 nan 0.000 0.677 560 K N -0.074 120.321 120.400 -0.008 0.000 3.585 560 K HA 0.092 4.413 4.320 0.002 0.000 0.275 560 K C -0.623 175.957 176.600 -0.033 0.000 1.026 560 K CA 1.117 57.390 56.287 -0.022 0.000 0.800 560 K CB -1.624 30.855 32.500 -0.035 0.000 1.401 560 K HN 2.588 nan 8.250 nan 0.000 0.453 561 A N -0.137 122.673 122.820 -0.018 0.000 2.540 561 A HA 0.552 4.873 4.320 0.002 0.000 0.315 561 A C -0.136 177.448 177.584 -0.001 0.000 1.037 561 A CA 0.302 52.325 52.037 -0.022 0.000 0.940 561 A CB -0.022 18.948 19.000 -0.051 0.000 1.262 561 A HN 1.909 nan 8.150 nan 0.000 0.377 562 D N 2.357 122.758 120.400 0.001 0.000 2.923 562 D HA 0.415 5.056 4.640 0.002 0.000 0.220 562 D C 0.391 176.703 176.300 0.021 0.000 1.099 562 D CA 1.854 55.860 54.000 0.011 0.000 0.807 562 D CB 0.042 40.846 40.800 0.007 0.000 1.155 562 D HN 2.158 nan 8.370 nan 0.000 0.524 563 D N 0.874 121.294 120.400 0.032 0.000 4.044 563 D HA -0.186 4.455 4.640 0.002 0.000 0.242 563 D C 0.940 177.284 176.300 0.074 0.000 1.076 563 D CA 1.213 55.242 54.000 0.048 0.000 1.171 563 D CB -0.798 40.027 40.800 0.041 0.000 0.866 563 D HN 0.650 nan 8.370 nan 0.000 0.413 564 K N 2.003 122.469 120.400 0.109 0.000 2.076 564 K HA -0.113 4.208 4.320 0.002 0.000 0.204 564 K C 1.721 178.521 176.600 0.333 0.000 1.051 564 K CA 1.006 57.422 56.287 0.214 0.000 0.949 564 K CB -0.076 32.575 32.500 0.253 0.000 0.726 564 K HN 0.387 nan 8.250 nan 0.000 0.443 565 E N 1.197 121.520 120.200 0.205 0.000 2.108 565 E HA -0.209 4.142 4.350 0.002 0.000 0.203 565 E C 1.729 178.463 176.600 0.224 0.000 1.022 565 E CA 2.284 58.797 56.400 0.189 0.000 0.823 565 E CB -0.424 29.344 29.700 0.112 0.000 0.744 565 E HN 0.190 nan 8.360 nan 0.000 0.456 566 T N -0.286 114.364 114.554 0.160 0.000 2.622 566 T HA -0.242 4.109 4.350 0.002 0.000 0.266 566 T C 2.059 176.843 174.700 0.140 0.000 1.047 566 T CA 1.469 63.646 62.100 0.128 0.000 1.159 566 T CB -1.081 67.837 68.868 0.083 0.000 0.863 566 T HN 0.473 nan 8.240 nan 0.000 0.422 567 c N 0.944 119.609 118.600 0.107 0.000 2.396 567 c HA -0.155 4.416 4.570 0.002 0.000 0.277 567 c C 2.286 176.391 174.090 0.025 0.000 1.231 567 c CA 0.644 56.982 56.329 0.014 0.000 1.775 567 c CB -1.896 40.542 42.510 -0.121 0.000 2.036 567 c HN 0.541 nan 8.230 nan 0.000 0.484 568 F N 0.842 120.824 119.950 0.055 0.000 2.558 568 F HA 0.174 4.701 4.527 0.001 0.000 0.298 568 F C 2.309 178.232 175.800 0.205 0.000 1.119 568 F CA 1.029 59.107 58.000 0.131 0.000 1.451 568 F CB -0.296 38.719 39.000 0.024 0.000 1.091 568 F HN 0.313 nan 8.300 nan 0.000 0.563 569 A N -0.283 122.706 122.820 0.282 0.000 2.063 569 A HA 0.195 4.516 4.320 0.002 0.000 0.211 569 A C 1.988 179.661 177.584 0.148 0.000 1.177 569 A CA 1.038 53.188 52.037 0.187 0.000 0.759 569 A CB -0.751 18.332 19.000 0.138 0.000 0.857 569 A HN 0.273 nan 8.150 nan 0.000 0.468 570 E N 0.428 120.709 120.200 0.135 0.000 2.024 570 E HA -0.093 4.258 4.350 0.002 0.000 0.190 570 E C 1.780 178.431 176.600 0.084 0.000 0.974 570 E CA 1.111 57.566 56.400 0.090 0.000 0.810 570 E CB -0.672 29.069 29.700 0.069 0.000 0.775 570 E HN 0.487 nan 8.360 nan 0.000 0.453 571 E N 0.486 120.756 120.200 0.117 0.000 2.110 571 E HA -0.088 4.263 4.350 0.002 0.000 0.193 571 E C 2.401 178.989 176.600 -0.019 0.000 0.988 571 E CA 1.089 57.548 56.400 0.098 0.000 0.804 571 E CB -0.787 29.049 29.700 0.226 0.000 0.745 571 E HN 0.525 nan 8.360 nan 0.000 0.458 572 G N 1.640 110.506 108.800 0.109 0.000 2.469 572 G HA2 -0.335 3.626 3.960 0.002 0.000 0.219 572 G HA3 -0.335 3.626 3.960 0.002 0.000 0.219 572 G C 1.937 176.817 174.900 -0.033 0.000 1.150 572 G CA 1.245 46.314 45.100 -0.051 0.000 0.763 572 G HN 0.199 nan 8.290 nan 0.000 0.561 573 K N 0.356 120.778 120.400 0.038 0.000 2.032 573 K HA -0.023 4.298 4.320 0.002 0.000 0.209 573 K C 2.579 179.173 176.600 -0.011 0.000 1.048 573 K CA 1.627 57.935 56.287 0.035 0.000 0.927 573 K CB -0.508 32.019 32.500 0.045 0.000 0.712 573 K HN 0.506 nan 8.250 nan 0.000 0.441 574 K N 0.107 120.487 120.400 -0.034 0.000 1.991 574 K HA -0.120 4.201 4.320 0.002 0.000 0.212 574 K C 2.259 178.808 176.600 -0.086 0.000 1.049 574 K CA 1.739 57.995 56.287 -0.051 0.000 0.932 574 K CB -0.540 31.933 32.500 -0.046 0.000 0.717 574 K HN 0.071 nan 8.250 nan 0.000 0.441 575 L N 1.302 122.426 121.223 -0.165 0.000 1.963 575 L HA -0.250 4.091 4.340 0.002 0.000 0.220 575 L C 2.162 178.971 176.870 -0.101 0.000 1.076 575 L CA 1.653 56.378 54.840 -0.192 0.000 0.772 575 L CB -0.593 41.209 42.059 -0.428 0.000 0.892 575 L HN -0.038 nan 8.230 nan 0.000 0.435 576 V N 0.114 119.991 119.914 -0.061 0.000 2.317 576 V HA -0.387 3.734 4.120 0.002 0.000 0.251 576 V C 2.741 178.812 176.094 -0.038 0.000 1.065 576 V CA 1.947 64.252 62.300 0.009 0.000 1.049 576 V CB -1.505 30.390 31.823 0.119 0.000 0.651 576 V HN 0.687 nan 8.190 nan 0.000 0.450 577 A N -0.258 122.534 122.820 -0.046 0.000 1.855 577 A HA -0.053 4.268 4.320 0.002 0.000 0.215 577 A C 2.457 180.001 177.584 -0.068 0.000 1.191 577 A CA 2.038 54.035 52.037 -0.066 0.000 0.613 577 A CB -0.932 18.040 19.000 -0.047 0.000 0.829 577 A HN 0.576 nan 8.150 nan 0.000 0.442 578 A N -0.363 122.422 122.820 -0.058 0.000 1.865 578 A HA -0.138 4.183 4.320 0.002 0.000 0.217 578 A C 2.456 180.008 177.584 -0.053 0.000 1.191 578 A CA 2.329 54.335 52.037 -0.051 0.000 0.623 578 A CB -1.131 17.841 19.000 -0.047 0.000 0.826 578 A HN 0.467 nan 8.150 nan 0.000 0.444 579 S N -0.247 115.419 115.700 -0.057 0.000 2.374 579 S HA -0.265 4.206 4.470 0.002 0.000 0.227 579 S C 2.106 176.668 174.600 -0.062 0.000 1.037 579 S CA 1.742 59.908 58.200 -0.056 0.000 1.024 579 S CB -0.434 62.728 63.200 -0.063 0.000 0.861 579 S HN 0.699 nan 8.310 nan 0.000 0.456 580 Q N 0.635 120.387 119.800 -0.080 0.000 2.096 580 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 580 Q C 2.551 178.509 176.000 -0.071 0.000 0.982 580 Q CA 1.479 57.230 55.803 -0.088 0.000 0.850 580 Q CB -0.389 28.253 28.738 -0.160 0.000 0.901 580 Q HN 0.624 nan 8.270 nan 0.000 0.422 581 A N 1.192 123.972 122.820 -0.067 0.000 1.898 581 A HA -0.088 4.233 4.320 0.002 0.000 0.216 581 A C 2.350 179.908 177.584 -0.043 0.000 1.181 581 A CA 1.483 53.488 52.037 -0.053 0.000 0.620 581 A CB -0.800 18.171 19.000 -0.047 0.000 0.819 581 A HN 0.395 nan 8.150 nan 0.000 0.442 582 A N -0.163 122.632 122.820 -0.041 0.000 1.908 582 A HA -0.065 4.255 4.320 0.002 0.000 0.218 582 A C 1.860 179.424 177.584 -0.034 0.000 1.181 582 A CA 1.610 53.627 52.037 -0.034 0.000 0.627 582 A CB -0.556 18.425 19.000 -0.031 0.000 0.818 582 A HN 0.511 nan 8.150 nan 0.000 0.445 583 L N -0.727 120.473 121.223 -0.040 0.000 2.628 583 L HA 0.291 4.632 4.340 0.002 0.000 0.229 583 L C 1.380 178.221 176.870 -0.048 0.000 1.137 583 L CA -0.122 54.693 54.840 -0.042 0.000 0.909 583 L CB -1.242 40.791 42.059 -0.043 0.000 1.137 583 L HN 0.523 nan 8.230 nan 0.000 0.470 584 G N 0.000 108.772 108.800 -0.046 0.000 5.446 584 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 584 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 584 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 584 G HN 0.000 nan 8.290 nan 0.000 0.925