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 2cxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAALTRNPQF QKLLEWHRAN SANLKLRELF EADPERFNNF SLNLNTNHGH DATA SEQUENCE ILVDYSKNLV SKEVMQMLVE LAKSRGVEAA RDNMFSGSKI NYTEDRAVLH DATA SEQUENCE VALRNRSNTP IKVDGKDVMP EVNRVLDKMK SFCQRVRSGD WKGYTGKSIT DATA SEQUENCE DIINIGIGGS DLGPLMVTEA LKPYSKGGPR VWFVSNIDGT HIAKTLASLS DATA SEQUENCE PETSLFIIAS KTFTTQETIT NAETAKEWFL EAAKDPSAVA KHFVALSTNT DATA SEQUENCE AKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DHFEQLLSGA DATA SEQUENCE HWMDQHFLKT PLEKNAPVLL ALLGIWYINC YGCETHALLP YDQYMHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGAR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMKGK LPEEARKELQ DATA SEQUENCE AAGKSPEDLE KLLPHKVFEG NRPTNSIVFT KLTPFILGAL IAMYEHKIFV DATA SEQUENCE QGIMWDINSF DQWGVELGKQ LAKKIEPELE GSSAVTSHDS STNGLISFIK DATA SEQUENCE QQRDTKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 A N -0.375 122.490 122.820 0.075 0.000 2.485 2 A HA 0.916 5.234 4.320 -0.004 0.000 0.292 2 A C 0.582 178.208 177.584 0.071 0.000 1.147 2 A CA 0.076 52.163 52.037 0.083 0.000 0.750 2 A CB 1.149 20.235 19.000 0.143 0.000 1.331 2 A HN 1.059 nan 8.150 nan 0.000 0.419 3 A N -0.356 122.500 122.820 0.060 0.000 1.892 3 A HA -0.075 4.243 4.320 -0.004 0.000 0.218 3 A C 1.959 179.530 177.584 -0.022 0.000 1.188 3 A CA 2.211 54.261 52.037 0.023 0.000 0.631 3 A CB -0.824 18.188 19.000 0.021 0.000 0.822 3 A HN 1.435 nan 8.150 nan 0.000 0.447 4 L N 0.404 121.574 121.223 -0.089 0.000 2.017 4 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 4 L C 2.700 179.363 176.870 -0.344 0.000 1.073 4 L CA 3.051 57.697 54.840 -0.323 0.000 0.745 4 L CB -1.015 40.642 42.059 -0.671 0.000 0.894 4 L HN 0.556 nan 8.230 nan 0.000 0.432 5 T N -3.468 110.959 114.554 -0.213 0.000 2.995 5 T HA -0.116 4.232 4.350 -0.004 0.000 0.269 5 T C 1.908 176.695 174.700 0.144 0.000 1.091 5 T CA 0.918 63.035 62.100 0.027 0.000 1.128 5 T CB -0.452 68.492 68.868 0.127 0.000 0.891 5 T HN 0.347 nan 8.240 nan 0.000 0.492 6 R N 1.301 121.848 120.500 0.079 0.000 2.297 6 R HA 0.198 4.535 4.340 -0.004 0.000 0.197 6 R C 0.816 177.167 176.300 0.084 0.000 0.943 6 R CA -0.137 56.011 56.100 0.081 0.000 1.038 6 R CB -0.046 30.286 30.300 0.053 0.000 0.957 6 R HN 0.359 nan 8.270 nan 0.000 0.484 7 N N 1.816 120.573 118.700 0.096 0.000 2.470 7 N HA 0.018 4.756 4.740 -0.004 0.000 0.268 7 N C -1.811 173.784 175.510 0.142 0.000 1.136 7 N CA -1.521 51.588 53.050 0.098 0.000 0.961 7 N CB 1.479 40.012 38.487 0.077 0.000 1.067 7 N HN -0.110 nan 8.380 nan 0.000 0.468 8 P HA -0.088 nan 4.420 nan 0.000 0.219 8 P C 0.669 178.018 177.300 0.082 0.000 1.150 8 P CA 1.175 64.325 63.100 0.082 0.000 0.814 8 P CB 0.561 32.293 31.700 0.052 0.000 0.787 9 Q N -1.111 118.740 119.800 0.084 0.000 2.119 9 Q HA -0.088 4.249 4.340 -0.004 0.000 0.201 9 Q C 1.965 178.029 176.000 0.108 0.000 0.972 9 Q CA 1.188 57.034 55.803 0.071 0.000 0.847 9 Q CB -1.234 27.534 28.738 0.050 0.000 0.903 9 Q HN 0.225 nan 8.270 nan 0.000 0.433 10 F N 1.014 120.976 119.950 0.019 0.000 2.146 10 F HA -0.189 4.335 4.527 -0.004 0.000 0.298 10 F C 1.916 177.752 175.800 0.060 0.000 1.096 10 F CA 1.494 59.514 58.000 0.034 0.000 1.275 10 F CB -0.078 38.930 39.000 0.014 0.000 1.008 10 F HN 0.056 nan 8.300 nan 0.000 0.480 11 Q N 0.218 120.048 119.800 0.050 0.000 2.096 11 Q HA -0.259 4.079 4.340 -0.004 0.000 0.204 11 Q C 2.312 178.281 176.000 -0.053 0.000 0.982 11 Q CA 1.975 57.762 55.803 -0.026 0.000 0.850 11 Q CB -0.338 28.445 28.738 0.074 0.000 0.901 11 Q HN 0.416 nan 8.270 nan 0.000 0.422 12 K N 0.614 121.013 120.400 -0.000 0.000 2.057 12 K HA -0.191 4.127 4.320 -0.004 0.000 0.207 12 K C 2.056 178.694 176.600 0.063 0.000 1.049 12 K CA 0.956 57.266 56.287 0.039 0.000 0.931 12 K CB -0.106 32.420 32.500 0.043 0.000 0.714 12 K HN 0.114 nan 8.250 nan 0.000 0.440 13 L N 1.184 122.403 121.223 -0.007 0.000 2.017 13 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 13 L C 2.172 179.104 176.870 0.103 0.000 1.073 13 L CA 1.266 56.137 54.840 0.051 0.000 0.745 13 L CB -0.470 41.587 42.059 -0.002 0.000 0.894 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 L N -0.269 120.837 121.223 -0.195 0.000 2.046 14 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 14 L C 2.513 179.395 176.870 0.020 0.000 1.077 14 L CA 2.023 56.748 54.840 -0.192 0.000 0.747 14 L CB -0.705 41.094 42.059 -0.433 0.000 0.896 14 L HN 0.518 nan 8.230 nan 0.000 0.432 15 E N -1.559 118.662 120.200 0.036 0.000 2.077 15 E HA -0.312 4.035 4.350 -0.004 0.000 0.193 15 E C 2.107 178.787 176.600 0.133 0.000 0.989 15 E CA 1.591 58.032 56.400 0.069 0.000 0.800 15 E CB -0.471 29.264 29.700 0.058 0.000 0.746 15 E HN 0.619 nan 8.360 nan 0.000 0.452 16 W N 1.243 122.568 121.300 0.041 0.000 2.358 16 W HA -0.230 4.427 4.660 -0.005 0.000 0.303 16 W C 2.421 179.010 176.519 0.116 0.000 1.208 16 W CA 2.077 59.467 57.345 0.076 0.000 1.274 16 W CB -0.377 29.138 29.460 0.092 0.000 1.138 16 W HN 0.272 nan 8.180 nan 0.000 0.515 17 H N 0.398 119.744 119.070 0.460 0.000 2.319 17 H HA -0.185 4.368 4.556 -0.005 0.000 0.299 17 H C 2.272 177.564 175.328 -0.059 0.000 1.092 17 H CA 2.284 58.471 56.048 0.232 0.000 1.302 17 H CB -0.231 29.496 29.762 -0.059 0.000 1.373 17 H HN 0.115 nan 8.280 nan 0.000 0.497 18 R N 0.034 120.557 120.500 0.038 0.000 2.091 18 R HA -0.104 4.234 4.340 -0.004 0.000 0.238 18 R C 2.496 178.706 176.300 -0.149 0.000 1.136 18 R CA 1.606 57.677 56.100 -0.048 0.000 0.959 18 R CB -0.223 30.074 30.300 -0.004 0.000 0.856 18 R HN 0.370 nan 8.270 nan 0.000 0.437 19 A N -0.436 122.267 122.820 -0.195 0.000 2.021 19 A HA 0.028 4.345 4.320 -0.004 0.000 0.216 19 A C 1.328 178.686 177.584 -0.375 0.000 1.163 19 A CA 0.997 52.881 52.037 -0.254 0.000 0.676 19 A CB 0.117 18.969 19.000 -0.246 0.000 0.818 19 A HN 0.343 nan 8.150 nan 0.000 0.453 20 N N -0.983 117.371 118.700 -0.577 0.000 2.211 20 N HA -0.040 4.698 4.740 -0.004 0.000 0.216 20 N C 1.635 176.869 175.510 -0.460 0.000 1.240 20 N CA 1.045 53.656 53.050 -0.731 0.000 0.895 20 N CB 0.167 37.695 38.487 -1.599 0.000 1.102 20 N HN 0.501 nan 8.380 nan 0.000 0.498 21 S N 1.214 116.700 115.700 -0.356 0.000 2.400 21 S HA -0.051 4.417 4.470 -0.004 0.000 0.232 21 S C 2.095 176.678 174.600 -0.029 0.000 1.025 21 S CA 1.004 59.126 58.200 -0.130 0.000 0.993 21 S CB -0.252 62.523 63.200 -0.708 0.000 0.808 21 S HN 0.262 nan 8.310 nan 0.000 0.478 22 A N 2.370 125.125 122.820 -0.108 0.000 2.070 22 A HA -0.033 4.285 4.320 -0.004 0.000 0.220 22 A C 1.919 179.507 177.584 0.006 0.000 1.159 22 A CA 1.397 53.416 52.037 -0.029 0.000 0.656 22 A CB -0.907 18.058 19.000 -0.058 0.000 0.800 22 A HN 0.769 nan 8.150 nan 0.000 0.453 23 N N -0.704 117.987 118.700 -0.016 0.000 2.463 23 N HA 0.153 4.891 4.740 -0.004 0.000 0.181 23 N C -0.313 175.245 175.510 0.080 0.000 1.078 23 N CA -0.148 52.910 53.050 0.013 0.000 0.902 23 N CB -0.031 38.438 38.487 -0.030 0.000 0.970 23 N HN 0.378 nan 8.380 nan 0.000 0.451 24 L N 1.682 122.991 121.223 0.143 0.000 2.385 24 L HA 0.198 4.535 4.340 -0.004 0.000 0.281 24 L C -0.272 176.700 176.870 0.171 0.000 1.106 24 L CA 0.229 55.193 54.840 0.207 0.000 0.856 24 L CB 0.415 42.683 42.059 0.348 0.000 1.186 24 L HN -0.054 nan 8.230 nan 0.000 0.453 25 K N 3.431 123.912 120.400 0.134 0.000 2.507 25 K HA 0.335 4.653 4.320 -0.004 0.000 0.252 25 K C 0.577 177.253 176.600 0.125 0.000 0.943 25 K CA -0.574 55.784 56.287 0.118 0.000 0.808 25 K CB 2.203 34.757 32.500 0.090 0.000 1.142 25 K HN 0.423 nan 8.250 nan 0.000 0.426 26 L N 1.722 123.031 121.223 0.144 0.000 2.012 26 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 26 L C 2.501 179.524 176.870 0.254 0.000 1.073 26 L CA 1.535 56.497 54.840 0.204 0.000 0.748 26 L CB -0.321 41.852 42.059 0.188 0.000 0.891 26 L HN 0.662 nan 8.230 nan 0.000 0.431 27 R N 0.463 121.052 120.500 0.149 0.000 2.096 27 R HA -0.222 4.116 4.340 -0.004 0.000 0.240 27 R C 2.149 178.532 176.300 0.138 0.000 1.139 27 R CA 1.993 58.164 56.100 0.118 0.000 0.952 27 R CB -0.130 30.207 30.300 0.061 0.000 0.854 27 R HN 0.438 nan 8.270 nan 0.000 0.436 28 E N 0.157 120.422 120.200 0.109 0.000 2.106 28 E HA -0.161 4.186 4.350 -0.004 0.000 0.192 28 E C 2.111 178.754 176.600 0.072 0.000 0.984 28 E CA 1.161 57.611 56.400 0.082 0.000 0.806 28 E CB -0.037 29.703 29.700 0.066 0.000 0.750 28 E HN 0.354 nan 8.360 nan 0.000 0.458 29 L N -0.218 121.043 121.223 0.064 0.000 2.046 29 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 29 L C 2.176 178.974 176.870 -0.120 0.000 1.077 29 L CA 1.097 55.905 54.840 -0.054 0.000 0.747 29 L CB -0.314 41.661 42.059 -0.140 0.000 0.896 29 L HN 0.112 nan 8.230 nan 0.000 0.432 30 F N -0.192 119.741 119.950 -0.030 0.000 2.206 30 F HA -0.132 4.395 4.527 0.001 0.000 0.298 30 F C 2.696 178.494 175.800 -0.003 0.000 1.090 30 F CA 0.977 58.965 58.000 -0.020 0.000 1.323 30 F CB -0.142 38.845 39.000 -0.022 0.000 1.028 30 F HN -0.004 nan 8.300 nan 0.000 0.492 31 E N 0.102 120.406 120.200 0.173 0.000 2.110 31 E HA -0.143 4.204 4.350 -0.004 0.000 0.193 31 E C 2.306 178.944 176.600 0.064 0.000 0.988 31 E CA 1.098 57.558 56.400 0.101 0.000 0.804 31 E CB -0.455 29.291 29.700 0.076 0.000 0.745 31 E HN 0.333 nan 8.360 nan 0.000 0.458 32 A N 0.668 123.515 122.820 0.045 0.000 2.119 32 A HA -0.076 4.242 4.320 -0.004 0.000 0.216 32 A C 0.502 178.098 177.584 0.020 0.000 1.152 32 A CA 0.746 52.800 52.037 0.027 0.000 0.708 32 A CB 0.203 19.215 19.000 0.021 0.000 0.805 32 A HN 0.051 nan 8.150 nan 0.000 0.460 33 D N -1.652 118.755 120.400 0.011 0.000 2.323 33 D HA 0.257 4.895 4.640 -0.004 0.000 0.242 33 D C -2.210 174.106 176.300 0.026 0.000 1.347 33 D CA -1.475 52.528 54.000 0.006 0.000 0.988 33 D CB 1.435 42.220 40.800 -0.025 0.000 1.314 33 D HN -0.052 nan 8.370 nan 0.000 0.564 34 P HA -0.052 nan 4.420 nan 0.000 0.226 34 P C 0.527 177.886 177.300 0.098 0.000 1.153 34 P CA 0.574 63.723 63.100 0.082 0.000 0.777 34 P CB 0.558 32.297 31.700 0.064 0.000 0.794 35 E N -0.379 119.867 120.200 0.077 0.000 2.465 35 E HA 0.017 4.365 4.350 -0.004 0.000 0.191 35 E C 1.906 178.567 176.600 0.102 0.000 1.053 35 E CA -0.104 56.349 56.400 0.089 0.000 0.869 35 E CB -0.242 29.492 29.700 0.058 0.000 0.977 35 E HN 0.301 nan 8.360 nan 0.000 0.483 36 R N 0.111 120.649 120.500 0.063 0.000 2.080 36 R HA -0.183 4.155 4.340 -0.004 0.000 0.236 36 R C 2.117 178.477 176.300 0.100 0.000 1.137 36 R CA 1.451 57.540 56.100 -0.020 0.000 0.943 36 R CB -0.393 29.608 30.300 -0.498 0.000 0.846 36 R HN 0.164 nan 8.270 nan 0.000 0.431 37 F N 1.946 121.927 119.950 0.052 0.000 2.095 37 F HA -0.244 4.281 4.527 -0.003 0.000 0.298 37 F C 1.771 177.603 175.800 0.053 0.000 1.104 37 F CA 1.893 59.950 58.000 0.095 0.000 1.232 37 F CB -0.446 38.637 39.000 0.139 0.000 0.987 37 F HN 0.106 nan 8.300 nan 0.000 0.475 38 N N 0.838 119.532 118.700 -0.010 0.000 2.149 38 N HA -0.185 4.553 4.740 -0.004 0.000 0.188 38 N C 1.283 176.676 175.510 -0.195 0.000 1.019 38 N CA 1.485 54.455 53.050 -0.133 0.000 0.857 38 N CB -0.650 37.862 38.487 0.042 0.000 0.997 38 N HN 0.399 nan 8.380 nan 0.000 0.426 39 N N -0.458 118.171 118.700 -0.118 0.000 2.424 39 N HA 0.031 4.769 4.740 -0.004 0.000 0.178 39 N C -0.164 175.039 175.510 -0.511 0.000 1.060 39 N CA 0.332 53.239 53.050 -0.238 0.000 0.901 39 N CB 0.096 38.478 38.487 -0.175 0.000 0.979 39 N HN 0.186 nan 8.380 nan 0.000 0.451 40 F N 0.331 120.009 119.950 -0.452 0.000 2.879 40 F HA 0.319 4.845 4.527 -0.003 0.000 0.354 40 F C 0.267 175.276 175.800 -1.319 0.000 1.291 40 F CA -0.664 56.797 58.000 -0.897 0.000 1.238 40 F CB 0.235 38.830 39.000 -0.675 0.000 1.005 40 F HN -0.213 nan 8.300 nan 0.000 0.508 41 S N -0.124 115.170 115.700 -0.677 0.000 2.570 41 S HA 0.841 5.309 4.470 -0.004 0.000 0.270 41 S C -1.335 173.199 174.600 -0.109 0.000 1.149 41 S CA -0.812 57.137 58.200 -0.419 0.000 0.837 41 S CB 2.032 64.819 63.200 -0.690 0.000 1.124 41 S HN 0.114 nan 8.310 nan 0.000 0.465 42 L N 2.360 123.626 121.223 0.072 0.000 2.372 42 L HA 0.535 4.872 4.340 -0.004 0.000 0.274 42 L C -0.627 176.312 176.870 0.114 0.000 0.988 42 L CA -0.714 54.194 54.840 0.114 0.000 0.833 42 L CB 1.790 43.965 42.059 0.194 0.000 1.236 42 L HN 0.731 nan 8.230 nan 0.000 0.410 43 N N 5.019 123.783 118.700 0.107 0.000 2.558 43 N HA 0.349 5.087 4.740 -0.004 0.000 0.233 43 N C -1.046 174.560 175.510 0.159 0.000 1.038 43 N CA -0.293 52.854 53.050 0.161 0.000 0.934 43 N CB 0.651 39.246 38.487 0.181 0.000 1.175 43 N HN 0.516 nan 8.380 nan 0.000 0.512 44 L N 2.470 123.766 121.223 0.123 0.000 2.265 44 L HA 0.306 4.644 4.340 -0.004 0.000 0.288 44 L C 0.605 177.377 176.870 -0.163 0.000 1.058 44 L CA -0.719 54.162 54.840 0.069 0.000 0.809 44 L CB 0.571 42.678 42.059 0.079 0.000 1.179 44 L HN 0.367 nan 8.230 nan 0.000 0.429 45 N N 1.565 120.127 118.700 -0.229 0.000 2.439 45 N HA 0.102 4.839 4.740 -0.004 0.000 0.249 45 N C 0.805 176.097 175.510 -0.364 0.000 1.003 45 N CA -0.322 52.368 53.050 -0.601 0.000 0.942 45 N CB 1.357 39.549 38.487 -0.490 0.000 1.115 45 N HN 0.661 nan 8.380 nan 0.000 0.505 46 T N 0.595 114.767 114.554 -0.637 0.000 3.129 46 T HA 0.059 4.406 4.350 -0.004 0.000 0.251 46 T C 0.865 175.287 174.700 -0.464 0.000 1.117 46 T CA 0.178 61.723 62.100 -0.925 0.000 1.034 46 T CB -0.221 68.034 68.868 -1.021 0.000 0.968 46 T HN 0.586 nan 8.240 nan 0.000 0.526 47 N N 1.011 119.477 118.700 -0.391 0.000 2.936 47 N HA -0.203 4.535 4.740 -0.004 0.000 0.236 47 N C -0.331 174.694 175.510 -0.807 0.000 0.930 47 N CA 1.558 54.329 53.050 -0.465 0.000 0.966 47 N CB -1.669 36.587 38.487 -0.384 0.000 1.090 47 N HN 0.740 nan 8.380 nan 0.000 0.592 48 H N -1.034 117.748 119.070 -0.479 0.000 2.651 48 H HA 0.574 5.128 4.556 -0.004 0.000 0.241 48 H C 0.991 176.136 175.328 -0.304 0.000 1.225 48 H CA 0.473 56.197 56.048 -0.540 0.000 0.942 48 H CB 0.234 29.261 29.762 -1.225 0.000 1.996 48 H HN 0.492 nan 8.280 nan 0.000 0.600 49 G N 0.560 109.296 108.800 -0.106 0.000 2.459 49 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.685 49 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.685 49 G C -1.671 173.237 174.900 0.012 0.000 1.303 49 G CA -1.104 44.023 45.100 0.045 0.000 0.907 49 G HN 0.337 nan 8.290 nan 0.000 0.632 50 H N -0.929 118.136 119.070 -0.009 0.000 2.479 50 H HA 0.749 5.302 4.556 -0.004 0.000 0.335 50 H C 0.413 175.779 175.328 0.064 0.000 1.142 50 H CA -0.359 55.689 56.048 0.000 0.000 1.234 50 H CB 1.451 31.229 29.762 0.028 0.000 1.503 50 H HN 0.542 nan 8.280 nan 0.000 0.510 51 I N 3.240 123.891 120.570 0.135 0.000 2.411 51 I HA 0.118 4.285 4.170 -0.004 0.000 0.284 51 I C -0.995 175.238 176.117 0.193 0.000 1.012 51 I CA -0.804 60.608 61.300 0.187 0.000 1.119 51 I CB 1.384 39.442 38.000 0.098 0.000 1.261 51 I HN 0.184 nan 8.210 nan 0.000 0.448 52 L N 8.807 130.170 121.223 0.234 0.000 2.257 52 L HA 0.450 4.788 4.340 -0.004 0.000 0.290 52 L C -0.540 176.477 176.870 0.245 0.000 1.044 52 L CA -0.151 54.824 54.840 0.225 0.000 0.810 52 L CB 1.259 43.460 42.059 0.236 0.000 1.193 52 L HN 0.327 nan 8.230 nan 0.000 0.425 53 V N 4.859 124.908 119.914 0.224 0.000 2.288 53 V HA 0.273 4.390 4.120 -0.004 0.000 0.266 53 V C -0.375 175.893 176.094 0.290 0.000 1.048 53 V CA -0.594 61.863 62.300 0.262 0.000 0.842 53 V CB 0.794 32.755 31.823 0.230 0.000 1.064 53 V HN 0.715 nan 8.190 nan 0.000 0.472 54 D N 4.218 124.791 120.400 0.289 0.000 2.396 54 D HA 0.202 4.839 4.640 -0.004 0.000 0.225 54 D C 0.252 176.722 176.300 0.282 0.000 1.121 54 D CA -0.501 53.640 54.000 0.235 0.000 0.853 54 D CB 0.841 41.848 40.800 0.345 0.000 1.043 54 D HN 0.640 nan 8.370 nan 0.000 0.500 55 Y N 1.451 121.869 120.300 0.197 0.000 2.658 55 Y HA 0.233 4.780 4.550 -0.004 0.000 0.276 55 Y C 1.539 177.577 175.900 0.229 0.000 1.167 55 Y CA -0.228 58.001 58.100 0.215 0.000 1.230 55 Y CB -0.340 38.238 38.460 0.197 0.000 1.144 55 Y HN 0.215 nan 8.280 nan 0.000 0.529 56 S N 0.275 116.007 115.700 0.055 0.000 2.453 56 S HA -0.051 4.416 4.470 -0.004 0.000 0.231 56 S C 1.098 175.813 174.600 0.191 0.000 1.005 56 S CA 0.305 58.517 58.200 0.020 0.000 0.949 56 S CB -0.293 62.980 63.200 0.122 0.000 0.774 56 S HN 0.501 nan 8.310 nan 0.000 0.510 57 K N 1.774 122.359 120.400 0.309 0.000 2.911 57 K HA 0.260 4.578 4.320 -0.004 0.000 0.239 57 K C -0.708 176.031 176.600 0.231 0.000 1.090 57 K CA -0.104 56.362 56.287 0.298 0.000 1.225 57 K CB -0.383 32.189 32.500 0.120 0.000 1.087 57 K HN 0.455 nan 8.250 nan 0.000 0.464 58 N N 0.272 119.114 118.700 0.237 0.000 2.430 58 N HA 0.264 5.002 4.740 -0.004 0.000 0.298 58 N C -0.595 175.079 175.510 0.274 0.000 1.130 58 N CA -0.627 52.620 53.050 0.327 0.000 0.894 58 N CB 1.428 40.162 38.487 0.412 0.000 1.209 58 N HN -0.016 nan 8.380 nan 0.000 0.503 59 L N 2.261 123.742 121.223 0.431 0.000 2.416 59 L HA 0.213 4.551 4.340 -0.004 0.000 0.243 59 L C -0.675 176.459 176.870 0.440 0.000 1.373 59 L CA -0.343 54.758 54.840 0.436 0.000 1.227 59 L CB -1.032 41.345 42.059 0.529 0.000 1.428 59 L HN 0.286 nan 8.230 nan 0.000 0.425 60 V N -1.924 118.073 119.914 0.140 0.000 2.971 60 V HA 0.807 4.925 4.120 -0.004 0.000 0.309 60 V C -0.066 175.969 176.094 -0.098 0.000 1.130 60 V CA -0.631 61.636 62.300 -0.055 0.000 0.964 60 V CB 1.832 33.585 31.823 -0.116 0.000 1.029 60 V HN 0.307 nan 8.190 nan 0.000 0.427 61 S N 2.073 117.726 115.700 -0.078 0.000 2.767 61 S HA 0.504 4.971 4.470 -0.004 0.000 0.300 61 S C 0.870 175.557 174.600 0.144 0.000 1.123 61 S CA -0.118 58.092 58.200 0.016 0.000 0.992 61 S CB 1.795 65.019 63.200 0.040 0.000 1.138 61 S HN 1.056 nan 8.310 nan 0.000 0.550 62 K N 0.418 120.960 120.400 0.237 0.000 2.074 62 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 62 K C 1.572 178.124 176.600 -0.080 0.000 1.048 62 K CA 2.054 58.391 56.287 0.083 0.000 0.926 62 K CB -0.380 32.145 32.500 0.042 0.000 0.713 62 K HN 0.661 nan 8.250 nan 0.000 0.444 63 E N 0.159 120.286 120.200 -0.121 0.000 2.110 63 E HA -0.133 4.215 4.350 -0.004 0.000 0.193 63 E C 1.926 178.262 176.600 -0.439 0.000 0.988 63 E CA 1.143 57.404 56.400 -0.232 0.000 0.804 63 E CB -0.103 29.488 29.700 -0.182 0.000 0.745 63 E HN 0.096 nan 8.360 nan 0.000 0.458 64 V N 0.638 120.197 119.914 -0.592 0.000 2.295 64 V HA -0.276 3.841 4.120 -0.004 0.000 0.246 64 V C 2.130 177.900 176.094 -0.541 0.000 1.049 64 V CA 1.521 63.338 62.300 -0.805 0.000 1.024 64 V CB -0.415 30.795 31.823 -1.022 0.000 0.648 64 V HN 0.316 nan 8.190 nan 0.000 0.447 65 M N -0.539 118.862 119.600 -0.333 0.000 2.117 65 M HA -0.199 4.278 4.480 -0.004 0.000 0.262 65 M C 2.234 178.405 176.300 -0.215 0.000 1.065 65 M CA 1.637 56.800 55.300 -0.228 0.000 1.114 65 M CB -1.313 31.223 32.600 -0.107 0.000 1.361 65 M HN 0.426 nan 8.290 nan 0.000 0.408 66 Q N -0.563 119.114 119.800 -0.206 0.000 2.050 66 Q HA -0.130 4.207 4.340 -0.004 0.000 0.202 66 Q C 2.158 178.056 176.000 -0.170 0.000 0.980 66 Q CA 1.465 57.167 55.803 -0.169 0.000 0.840 66 Q CB -0.173 28.476 28.738 -0.149 0.000 0.898 66 Q HN 0.502 nan 8.270 nan 0.000 0.424 67 M N 0.046 119.510 119.600 -0.225 0.000 2.159 67 M HA -0.176 4.302 4.480 -0.004 0.000 0.263 67 M C 2.091 178.300 176.300 -0.151 0.000 1.063 67 M CA 1.278 56.462 55.300 -0.193 0.000 1.110 67 M CB -0.179 32.260 32.600 -0.268 0.000 1.374 67 M HN 0.238 nan 8.290 nan 0.000 0.411 68 L N -0.797 120.309 121.223 -0.195 0.000 2.056 68 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 68 L C 2.394 179.201 176.870 -0.105 0.000 1.078 68 L CA 0.848 55.605 54.840 -0.139 0.000 0.749 68 L CB -0.584 41.361 42.059 -0.190 0.000 0.901 68 L HN 0.102 nan 8.230 nan 0.000 0.433 69 V N -0.222 119.620 119.914 -0.121 0.000 2.343 69 V HA -0.278 3.840 4.120 -0.004 0.000 0.247 69 V C 2.341 178.388 176.094 -0.078 0.000 1.051 69 V CA 1.769 64.010 62.300 -0.099 0.000 1.036 69 V CB -0.460 31.299 31.823 -0.108 0.000 0.654 69 V HN 0.448 nan 8.190 nan 0.000 0.451 70 E N -0.251 119.902 120.200 -0.077 0.000 2.085 70 E HA -0.266 4.082 4.350 -0.004 0.000 0.194 70 E C 2.107 178.685 176.600 -0.037 0.000 0.994 70 E CA 1.442 57.809 56.400 -0.056 0.000 0.801 70 E CB -0.234 29.433 29.700 -0.055 0.000 0.743 70 E HN 0.427 nan 8.360 nan 0.000 0.453 71 L N 0.790 121.996 121.223 -0.028 0.000 2.046 71 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 71 L C 2.166 179.021 176.870 -0.024 0.000 1.077 71 L CA 1.958 56.798 54.840 -0.000 0.000 0.747 71 L CB -0.635 41.449 42.059 0.042 0.000 0.896 71 L HN 0.043 nan 8.230 nan 0.000 0.432 72 A N -0.463 122.330 122.820 -0.045 0.000 1.883 72 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 72 A C 2.329 179.886 177.584 -0.046 0.000 1.186 72 A CA 2.104 54.109 52.037 -0.054 0.000 0.624 72 A CB -0.536 18.431 19.000 -0.054 0.000 0.822 72 A HN 0.523 nan 8.150 nan 0.000 0.444 73 K N 0.143 120.515 120.400 -0.045 0.000 2.026 73 K HA -0.125 4.193 4.320 -0.004 0.000 0.208 73 K C 2.251 178.830 176.600 -0.034 0.000 1.048 73 K CA 1.717 57.978 56.287 -0.044 0.000 0.929 73 K CB -0.280 32.190 32.500 -0.049 0.000 0.713 73 K HN 0.642 nan 8.250 nan 0.000 0.439 74 S N 0.482 116.166 115.700 -0.026 0.000 2.607 74 S HA 0.045 4.513 4.470 -0.004 0.000 0.224 74 S C 1.503 176.093 174.600 -0.017 0.000 0.969 74 S CA 0.274 58.465 58.200 -0.016 0.000 0.927 74 S CB 0.112 63.310 63.200 -0.004 0.000 0.772 74 S HN 0.119 nan 8.310 nan 0.000 0.533 75 R N 0.606 121.089 120.500 -0.028 0.000 2.334 75 R HA 0.282 4.620 4.340 -0.004 0.000 0.216 75 R C 1.409 177.688 176.300 -0.035 0.000 0.905 75 R CA 0.548 56.625 56.100 -0.037 0.000 1.064 75 R CB -0.353 29.909 30.300 -0.063 0.000 1.046 75 R HN 0.622 nan 8.270 nan 0.000 0.508 76 G N 0.629 109.412 108.800 -0.028 0.000 2.137 76 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.237 76 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.237 76 G C 0.871 175.766 174.900 -0.007 0.000 1.002 76 G CA 0.332 45.422 45.100 -0.018 0.000 0.702 76 G HN 0.166 nan 8.290 nan 0.000 0.515 77 V N 0.128 120.033 119.914 -0.016 0.000 2.332 77 V HA -0.203 3.915 4.120 -0.004 0.000 0.248 77 V C 2.659 178.779 176.094 0.043 0.000 1.055 77 V CA 2.873 65.184 62.300 0.020 0.000 1.038 77 V CB -0.378 31.454 31.823 0.016 0.000 0.651 77 V HN 0.666 nan 8.190 nan 0.000 0.450 78 E N 0.207 120.390 120.200 -0.027 0.000 2.051 78 E HA -0.188 4.160 4.350 -0.004 0.000 0.192 78 E C 2.342 178.900 176.600 -0.071 0.000 0.991 78 E CA 1.326 57.672 56.400 -0.090 0.000 0.799 78 E CB -0.331 29.300 29.700 -0.115 0.000 0.748 78 E HN 0.603 nan 8.360 nan 0.000 0.449 79 A N 1.636 124.438 122.820 -0.030 0.000 1.898 79 A HA -0.076 4.242 4.320 -0.004 0.000 0.216 79 A C 2.414 180.026 177.584 0.047 0.000 1.181 79 A CA 1.628 53.658 52.037 -0.012 0.000 0.620 79 A CB -0.584 18.411 19.000 -0.008 0.000 0.819 79 A HN 0.281 nan 8.150 nan 0.000 0.442 80 A N -0.185 122.702 122.820 0.113 0.000 1.902 80 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 80 A C 2.270 180.106 177.584 0.419 0.000 1.181 80 A CA 1.745 53.935 52.037 0.256 0.000 0.623 80 A CB -0.550 18.589 19.000 0.232 0.000 0.818 80 A HN 0.562 nan 8.150 nan 0.000 0.443 81 R N -0.244 120.472 120.500 0.361 0.000 2.083 81 R HA -0.201 4.137 4.340 -0.004 0.000 0.237 81 R C 1.381 177.678 176.300 -0.005 0.000 1.137 81 R CA 2.111 58.288 56.100 0.129 0.000 0.951 81 R CB -0.499 29.660 30.300 -0.235 0.000 0.851 81 R HN 0.431 nan 8.270 nan 0.000 0.434 82 D N 0.364 120.712 120.400 -0.087 0.000 2.144 82 D HA -0.130 4.508 4.640 -0.004 0.000 0.199 82 D C 1.581 177.876 176.300 -0.008 0.000 0.984 82 D CA 0.973 54.908 54.000 -0.107 0.000 0.834 82 D CB -0.435 40.284 40.800 -0.136 0.000 0.955 82 D HN 0.286 nan 8.370 nan 0.000 0.465 83 N N 0.296 119.014 118.700 0.031 0.000 2.120 83 N HA -0.131 4.607 4.740 -0.004 0.000 0.188 83 N C 1.797 177.313 175.510 0.009 0.000 1.024 83 N CA 0.522 53.593 53.050 0.034 0.000 0.852 83 N CB -0.370 38.163 38.487 0.076 0.000 1.003 83 N HN 0.277 nan 8.380 nan 0.000 0.424 84 M N -0.439 119.173 119.600 0.020 0.000 2.065 84 M HA -0.134 4.344 4.480 -0.004 0.000 0.259 84 M C 1.389 177.554 176.300 -0.226 0.000 1.069 84 M CA 1.623 56.833 55.300 -0.150 0.000 1.110 84 M CB -0.157 32.251 32.600 -0.320 0.000 1.328 84 M HN -0.051 nan 8.290 nan 0.000 0.405 85 F N 0.290 120.074 119.950 -0.277 0.000 2.365 85 F HA -0.125 4.400 4.527 -0.004 0.000 0.300 85 F C 2.683 178.342 175.800 -0.234 0.000 1.090 85 F CA 1.557 59.395 58.000 -0.269 0.000 1.408 85 F CB -0.457 38.385 39.000 -0.264 0.000 1.060 85 F HN 0.387 nan 8.300 nan 0.000 0.534 86 S N -1.190 114.488 115.700 -0.038 0.000 2.575 86 S HA 0.356 4.824 4.470 -0.004 0.000 0.215 86 S C 1.661 176.175 174.600 -0.143 0.000 0.966 86 S CA 0.355 58.505 58.200 -0.083 0.000 0.911 86 S CB 0.056 63.220 63.200 -0.059 0.000 0.780 86 S HN 0.517 nan 8.310 nan 0.000 0.514 87 G N 1.004 109.688 108.800 -0.195 0.000 2.141 87 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.242 87 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.242 87 G C 0.079 174.890 174.900 -0.147 0.000 0.982 87 G CA 0.197 45.153 45.100 -0.241 0.000 0.662 87 G HN 0.890 nan 8.290 nan 0.000 0.527 88 S N -0.183 115.463 115.700 -0.090 0.000 2.568 88 S HA 0.363 4.831 4.470 -0.004 0.000 0.282 88 S C 1.008 175.603 174.600 -0.009 0.000 1.338 88 S CA 0.264 58.446 58.200 -0.031 0.000 1.045 88 S CB 0.333 63.535 63.200 0.002 0.000 0.873 88 S HN 0.334 nan 8.310 nan 0.000 0.516 89 K N 4.420 124.841 120.400 0.036 0.000 2.480 89 K HA 0.146 4.463 4.320 -0.004 0.000 0.241 89 K C 1.102 177.781 176.600 0.132 0.000 1.261 89 K CA -0.022 56.309 56.287 0.073 0.000 1.193 89 K CB -0.552 32.002 32.500 0.089 0.000 1.598 89 K HN 0.681 nan 8.250 nan 0.000 0.278 90 I N -2.271 118.371 120.570 0.121 0.000 3.111 90 I HA -0.065 4.102 4.170 -0.004 0.000 0.272 90 I C 0.727 177.002 176.117 0.263 0.000 1.268 90 I CA 0.319 61.757 61.300 0.228 0.000 1.467 90 I CB -0.094 38.045 38.000 0.232 0.000 1.087 90 I HN 0.102 nan 8.210 nan 0.000 0.467 91 N N 1.801 120.594 118.700 0.155 0.000 2.671 91 N HA -0.040 4.698 4.740 -0.004 0.000 0.274 91 N C 0.598 176.166 175.510 0.097 0.000 1.188 91 N CA -0.274 52.840 53.050 0.108 0.000 1.065 91 N CB -0.079 38.491 38.487 0.137 0.000 1.415 91 N HN 0.537 nan 8.380 nan 0.000 0.511 92 Y N 0.512 120.938 120.300 0.211 0.000 2.395 92 Y HA 0.041 4.588 4.550 -0.004 0.000 0.293 92 Y C 2.157 178.168 175.900 0.185 0.000 1.123 92 Y CA 0.960 59.161 58.100 0.169 0.000 1.227 92 Y CB -1.045 37.498 38.460 0.138 0.000 1.012 92 Y HN 0.322 nan 8.280 nan 0.000 0.552 93 T N -1.969 112.705 114.554 0.199 0.000 2.951 93 T HA -0.053 4.295 4.350 -0.004 0.000 0.268 93 T C 1.207 176.134 174.700 0.377 0.000 1.073 93 T CA 1.350 63.651 62.100 0.335 0.000 1.134 93 T CB -0.266 68.882 68.868 0.466 0.000 0.884 93 T HN 0.574 nan 8.240 nan 0.000 0.479 94 E N 0.564 120.943 120.200 0.297 0.000 2.498 94 E HA 0.130 4.477 4.350 -0.004 0.000 0.203 94 E C -0.130 176.588 176.600 0.197 0.000 1.013 94 E CA 0.010 56.569 56.400 0.265 0.000 0.927 94 E CB 0.216 30.019 29.700 0.171 0.000 1.012 94 E HN 0.410 nan 8.360 nan 0.000 0.482 95 D N 1.615 122.130 120.400 0.191 0.000 2.737 95 D HA -0.189 4.449 4.640 -0.004 0.000 0.238 95 D C -0.914 175.474 176.300 0.147 0.000 1.157 95 D CA 0.809 54.907 54.000 0.165 0.000 0.694 95 D CB -0.680 40.208 40.800 0.145 0.000 1.021 95 D HN 0.108 nan 8.370 nan 0.000 0.420 96 R N -0.201 120.387 120.500 0.147 0.000 2.744 96 R HA 0.832 5.169 4.340 -0.004 0.000 0.279 96 R C 0.107 176.482 176.300 0.124 0.000 0.977 96 R CA -0.470 55.721 56.100 0.153 0.000 0.906 96 R CB 1.631 32.029 30.300 0.163 0.000 1.197 96 R HN 0.159 nan 8.270 nan 0.000 0.463 97 A N 1.315 124.213 122.820 0.130 0.000 2.366 97 A HA 0.401 4.719 4.320 -0.004 0.000 0.250 97 A C -0.347 177.255 177.584 0.029 0.000 1.099 97 A CA -0.212 51.841 52.037 0.026 0.000 0.794 97 A CB 0.596 19.540 19.000 -0.093 0.000 1.056 97 A HN 0.377 nan 8.150 nan 0.000 0.499 98 V N 1.446 121.262 119.914 -0.162 0.000 2.385 98 V HA 0.303 4.421 4.120 -0.004 0.000 0.277 98 V C -0.303 175.542 176.094 -0.415 0.000 1.012 98 V CA 0.126 62.240 62.300 -0.310 0.000 0.832 98 V CB 0.563 31.922 31.823 -0.772 0.000 1.028 98 V HN 0.707 nan 8.190 nan 0.000 0.436 99 L N 4.756 125.878 121.223 -0.169 0.000 3.193 99 L HA 0.296 4.634 4.340 -0.004 0.000 0.305 99 L C 1.846 178.685 176.870 -0.052 0.000 1.299 99 L CA -0.271 54.373 54.840 -0.326 0.000 0.904 99 L CB 0.174 41.822 42.059 -0.687 0.000 1.331 99 L HN 0.804 nan 8.230 nan 0.000 0.588 100 H N -0.531 118.559 119.070 0.033 0.000 2.457 100 H HA -0.119 4.434 4.556 -0.004 0.000 0.297 100 H C 1.960 177.218 175.328 -0.116 0.000 1.092 100 H CA 1.696 57.796 56.048 0.086 0.000 1.309 100 H CB -0.670 29.175 29.762 0.138 0.000 1.382 100 H HN 0.434 nan 8.280 nan 0.000 0.535 101 V N -0.340 119.285 119.914 -0.482 0.000 2.594 101 V HA -0.036 4.082 4.120 -0.004 0.000 0.253 101 V C 2.796 178.733 176.094 -0.262 0.000 1.069 101 V CA 1.355 63.394 62.300 -0.434 0.000 1.082 101 V CB -1.172 30.162 31.823 -0.815 0.000 0.680 101 V HN 0.491 nan 8.190 nan 0.000 0.469 102 A N 0.807 123.476 122.820 -0.252 0.000 1.969 102 A HA 0.040 4.358 4.320 -0.004 0.000 0.218 102 A C 2.196 179.777 177.584 -0.005 0.000 1.169 102 A CA 1.843 53.771 52.037 -0.181 0.000 0.635 102 A CB -0.626 18.153 19.000 -0.369 0.000 0.810 102 A HN 0.590 nan 8.150 nan 0.000 0.445 103 L N -0.260 121.044 121.223 0.135 0.000 2.127 103 L HA -0.159 4.179 4.340 -0.004 0.000 0.211 103 L C 2.346 179.297 176.870 0.136 0.000 1.089 103 L CA 1.577 56.570 54.840 0.256 0.000 0.757 103 L CB -0.368 41.933 42.059 0.403 0.000 0.899 103 L HN 0.544 nan 8.230 nan 0.000 0.434 104 R N -0.552 119.950 120.500 0.003 0.000 2.586 104 R HA 0.090 4.428 4.340 -0.004 0.000 0.336 104 R C 0.151 176.375 176.300 -0.127 0.000 1.060 104 R CA -0.196 55.864 56.100 -0.068 0.000 1.079 104 R CB -0.764 29.431 30.300 -0.175 0.000 1.317 104 R HN 0.049 nan 8.270 nan 0.000 0.568 105 N N 2.284 120.909 118.700 -0.126 0.000 2.744 105 N HA 0.001 4.739 4.740 -0.004 0.000 0.290 105 N C 0.576 175.853 175.510 -0.389 0.000 1.206 105 N CA -0.164 52.747 53.050 -0.233 0.000 1.119 105 N CB 0.477 38.904 38.487 -0.100 0.000 1.449 105 N HN 0.058 nan 8.380 nan 0.000 0.514 106 R N 0.500 120.551 120.500 -0.748 0.000 2.152 106 R HA -0.089 4.249 4.340 -0.004 0.000 0.232 106 R C 1.820 177.963 176.300 -0.262 0.000 1.117 106 R CA 1.072 56.921 56.100 -0.417 0.000 0.981 106 R CB -1.098 29.011 30.300 -0.319 0.000 0.870 106 R HN 0.656 nan 8.270 nan 0.000 0.451 107 S N 0.866 116.387 115.700 -0.299 0.000 2.447 107 S HA -0.106 4.362 4.470 -0.004 0.000 0.233 107 S C 0.704 175.280 174.600 -0.040 0.000 1.006 107 S CA 0.563 58.731 58.200 -0.052 0.000 0.957 107 S CB -0.178 63.068 63.200 0.077 0.000 0.773 107 S HN 0.287 nan 8.310 nan 0.000 0.507 108 N N 0.795 119.453 118.700 -0.070 0.000 2.753 108 N HA -0.122 4.615 4.740 -0.004 0.000 0.251 108 N C -0.787 174.703 175.510 -0.032 0.000 1.097 108 N CA 1.373 54.397 53.050 -0.043 0.000 0.786 108 N CB -2.395 36.081 38.487 -0.020 0.000 1.137 108 N HN 0.570 nan 8.380 nan 0.000 0.566 109 T N 2.301 116.840 114.554 -0.024 0.000 2.902 109 T HA 0.182 4.530 4.350 -0.004 0.000 0.301 109 T C -2.127 172.546 174.700 -0.046 0.000 1.012 109 T CA -0.419 61.666 62.100 -0.024 0.000 1.151 109 T CB 0.819 69.682 68.868 -0.008 0.000 0.946 109 T HN 0.012 nan 8.240 nan 0.000 0.542 110 P HA 0.156 nan 4.420 nan 0.000 0.262 110 P C -0.601 176.641 177.300 -0.097 0.000 1.182 110 P CA 0.244 63.300 63.100 -0.072 0.000 0.761 110 P CB 0.220 31.884 31.700 -0.060 0.000 0.795 111 I N 3.597 124.082 120.570 -0.141 0.000 2.439 111 I HA 0.279 4.446 4.170 -0.004 0.000 0.285 111 I C 0.341 176.322 176.117 -0.228 0.000 1.021 111 I CA -0.690 60.494 61.300 -0.193 0.000 1.091 111 I CB 1.622 39.467 38.000 -0.259 0.000 1.242 111 I HN 0.079 nan 8.210 nan 0.000 0.439 112 K N 5.264 125.550 120.400 -0.191 0.000 2.156 112 K HA 0.682 5.000 4.320 -0.004 0.000 0.271 112 K C -1.038 175.441 176.600 -0.201 0.000 0.995 112 K CA -0.674 55.512 56.287 -0.170 0.000 0.890 112 K CB 2.546 34.981 32.500 -0.109 0.000 1.073 112 K HN 0.259 nan 8.250 nan 0.000 0.454 113 V N 3.459 123.259 119.914 -0.190 0.000 2.487 113 V HA 0.089 4.206 4.120 -0.004 0.000 0.298 113 V C -0.444 175.617 176.094 -0.055 0.000 1.028 113 V CA -0.680 61.532 62.300 -0.147 0.000 0.860 113 V CB 1.493 33.199 31.823 -0.195 0.000 0.991 113 V HN 0.891 nan 8.190 nan 0.000 0.427 114 D N 4.220 124.603 120.400 -0.029 0.000 2.708 114 D HA -0.200 4.437 4.640 -0.004 0.000 0.236 114 D C 1.306 177.599 176.300 -0.013 0.000 1.146 114 D CA 1.570 55.568 54.000 -0.003 0.000 0.662 114 D CB -1.014 39.801 40.800 0.025 0.000 1.059 114 D HN 1.445 nan 8.370 nan 0.000 0.428 115 G N -0.177 108.604 108.800 -0.031 0.000 2.184 115 G HA2 -0.375 3.583 3.960 -0.004 0.000 0.264 115 G HA3 -0.375 3.583 3.960 -0.004 0.000 0.264 115 G C 0.291 175.170 174.900 -0.035 0.000 0.975 115 G CA 0.854 45.936 45.100 -0.031 0.000 0.642 115 G HN 0.594 nan 8.290 nan 0.000 0.536 116 K N 0.645 121.019 120.400 -0.043 0.000 2.323 116 K HA 0.423 4.741 4.320 -0.004 0.000 0.259 116 K C -0.872 175.681 176.600 -0.078 0.000 0.947 116 K CA -0.870 55.391 56.287 -0.043 0.000 0.819 116 K CB 0.956 33.445 32.500 -0.018 0.000 1.109 116 K HN 0.026 nan 8.250 nan 0.000 0.429 117 D N 3.300 123.654 120.400 -0.076 0.000 2.450 117 D HA -0.054 4.584 4.640 -0.004 0.000 0.247 117 D C 1.064 177.291 176.300 -0.122 0.000 1.162 117 D CA -0.044 53.894 54.000 -0.104 0.000 0.879 117 D CB 1.289 42.044 40.800 -0.074 0.000 1.163 117 D HN 0.330 nan 8.370 nan 0.000 0.472 118 V N 2.190 121.987 119.914 -0.196 0.000 3.406 118 V HA -0.068 4.049 4.120 -0.004 0.000 0.263 118 V C 1.921 177.901 176.094 -0.189 0.000 1.172 118 V CA 0.246 62.405 62.300 -0.235 0.000 1.140 118 V CB -0.351 31.215 31.823 -0.429 0.000 0.784 118 V HN 0.419 nan 8.190 nan 0.000 0.467 119 M N 0.859 120.378 119.600 -0.135 0.000 2.117 119 M HA 0.059 4.537 4.480 -0.004 0.000 0.262 119 M C 0.205 176.493 176.300 -0.019 0.000 1.065 119 M CA 1.355 56.611 55.300 -0.075 0.000 1.114 119 M CB -2.582 29.980 32.600 -0.063 0.000 1.361 119 M HN 0.325 nan 8.290 nan 0.000 0.408 120 P HA -0.159 nan 4.420 nan 0.000 0.216 120 P C 1.494 178.835 177.300 0.068 0.000 1.153 120 P CA 1.232 64.349 63.100 0.029 0.000 0.858 120 P CB -0.080 31.632 31.700 0.021 0.000 0.789 121 E N -0.669 119.558 120.200 0.045 0.000 2.107 121 E HA -0.079 4.269 4.350 -0.004 0.000 0.191 121 E C 2.143 178.894 176.600 0.252 0.000 0.982 121 E CA 0.767 57.256 56.400 0.149 0.000 0.809 121 E CB -0.950 28.819 29.700 0.115 0.000 0.756 121 E HN 0.056 nan 8.360 nan 0.000 0.459 122 V N 2.628 122.574 119.914 0.055 0.000 2.287 122 V HA -0.279 3.838 4.120 -0.004 0.000 0.248 122 V C 1.969 178.250 176.094 0.311 0.000 1.053 122 V CA 1.868 64.313 62.300 0.241 0.000 1.027 122 V CB -0.506 31.396 31.823 0.131 0.000 0.646 122 V HN 0.228 nan 8.190 nan 0.000 0.447 123 N N -0.326 118.494 118.700 0.201 0.000 2.270 123 N HA -0.127 4.611 4.740 -0.004 0.000 0.181 123 N C 1.956 177.589 175.510 0.205 0.000 1.016 123 N CA 1.081 54.248 53.050 0.196 0.000 0.870 123 N CB -0.416 38.149 38.487 0.129 0.000 0.979 123 N HN 0.453 nan 8.380 nan 0.000 0.431 124 R N 0.927 121.548 120.500 0.200 0.000 2.081 124 R HA -0.047 4.291 4.340 -0.004 0.000 0.235 124 R C 1.787 178.215 176.300 0.214 0.000 1.131 124 R CA 1.062 57.271 56.100 0.181 0.000 0.960 124 R CB -0.088 30.313 30.300 0.168 0.000 0.856 124 R HN -0.032 nan 8.270 nan 0.000 0.436 125 V N 1.335 121.432 119.914 0.305 0.000 2.358 125 V HA -0.222 3.896 4.120 -0.004 0.000 0.246 125 V C 2.365 178.655 176.094 0.328 0.000 1.047 125 V CA 1.486 63.976 62.300 0.317 0.000 1.035 125 V CB -0.372 31.678 31.823 0.379 0.000 0.658 125 V HN 0.328 nan 8.190 nan 0.000 0.452 126 L N -0.176 121.264 121.223 0.362 0.000 2.042 126 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 126 L C 2.381 179.379 176.870 0.213 0.000 1.076 126 L CA 1.601 56.697 54.840 0.427 0.000 0.749 126 L CB -0.719 41.650 42.059 0.517 0.000 0.893 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 D N -0.082 120.405 120.400 0.146 0.000 2.117 127 D HA -0.202 4.435 4.640 -0.004 0.000 0.197 127 D C 2.118 178.423 176.300 0.008 0.000 0.987 127 D CA 1.108 55.122 54.000 0.024 0.000 0.829 127 D CB -0.046 40.794 40.800 0.067 0.000 0.961 127 D HN 0.213 nan 8.370 nan 0.000 0.460 128 K N 0.061 120.528 120.400 0.112 0.000 2.057 128 K HA -0.089 4.229 4.320 -0.004 0.000 0.207 128 K C 2.163 178.946 176.600 0.306 0.000 1.049 128 K CA 0.825 57.218 56.287 0.178 0.000 0.931 128 K CB -0.037 32.554 32.500 0.152 0.000 0.714 128 K HN 0.078 nan 8.250 nan 0.000 0.440 129 M N 0.656 120.406 119.600 0.251 0.000 2.117 129 M HA -0.191 4.287 4.480 -0.004 0.000 0.262 129 M C 2.333 178.578 176.300 -0.092 0.000 1.065 129 M CA 1.677 57.042 55.300 0.109 0.000 1.114 129 M CB -0.245 32.433 32.600 0.130 0.000 1.361 129 M HN 0.077 nan 8.290 nan 0.000 0.408 130 K N -0.208 119.859 120.400 -0.555 0.000 2.032 130 K HA -0.186 4.132 4.320 -0.004 0.000 0.209 130 K C 2.235 178.685 176.600 -0.249 0.000 1.048 130 K CA 1.843 57.616 56.287 -0.857 0.000 0.927 130 K CB -0.185 31.579 32.500 -1.227 0.000 0.712 130 K HN 0.176 nan 8.250 nan 0.000 0.441 131 S N -0.170 115.477 115.700 -0.087 0.000 2.368 131 S HA -0.174 4.294 4.470 -0.004 0.000 0.225 131 S C 1.756 176.435 174.600 0.132 0.000 1.030 131 S CA 1.195 59.419 58.200 0.040 0.000 0.999 131 S CB -0.470 62.782 63.200 0.087 0.000 0.844 131 S HN 0.452 nan 8.310 nan 0.000 0.459 132 F N 1.685 121.674 119.950 0.065 0.000 2.134 132 F HA -0.107 4.418 4.527 -0.004 0.000 0.299 132 F C 2.524 178.306 175.800 -0.029 0.000 1.097 132 F CA 1.407 59.456 58.000 0.082 0.000 1.264 132 F CB -0.881 38.212 39.000 0.154 0.000 1.001 132 F HN 0.309 nan 8.300 nan 0.000 0.479 133 C N 0.326 119.624 119.300 -0.004 0.000 2.413 133 C HA -0.199 4.258 4.460 -0.004 0.000 0.276 133 C C 2.822 177.750 174.990 -0.103 0.000 1.248 133 C CA 1.318 60.285 59.018 -0.086 0.000 1.742 133 C CB -1.150 26.609 27.740 0.032 0.000 2.017 133 C HN 0.566 nan 8.230 nan 0.000 0.481 134 Q N 1.046 120.813 119.800 -0.055 0.000 2.061 134 Q HA -0.176 4.162 4.340 -0.004 0.000 0.204 134 Q C 2.478 178.451 176.000 -0.045 0.000 0.984 134 Q CA 1.640 57.423 55.803 -0.033 0.000 0.846 134 Q CB -0.395 28.337 28.738 -0.009 0.000 0.902 134 Q HN 0.590 nan 8.270 nan 0.000 0.421 135 R N -0.358 120.112 120.500 -0.049 0.000 2.081 135 R HA -0.096 4.242 4.340 -0.004 0.000 0.235 135 R C 2.399 178.668 176.300 -0.052 0.000 1.131 135 R CA 1.454 57.557 56.100 0.006 0.000 0.960 135 R CB -0.571 29.812 30.300 0.139 0.000 0.856 135 R HN 0.206 nan 8.270 nan 0.000 0.436 136 V N 0.637 120.377 119.914 -0.291 0.000 2.346 136 V HA -0.159 3.958 4.120 -0.004 0.000 0.244 136 V C 2.383 178.375 176.094 -0.171 0.000 1.037 136 V CA 1.499 63.591 62.300 -0.346 0.000 1.029 136 V CB -0.441 30.958 31.823 -0.707 0.000 0.663 136 V HN 0.273 nan 8.190 nan 0.000 0.454 137 R N 1.050 121.464 120.500 -0.143 0.000 2.120 137 R HA -0.121 4.217 4.340 -0.004 0.000 0.234 137 R C 2.506 178.784 176.300 -0.036 0.000 1.123 137 R CA 1.605 57.662 56.100 -0.072 0.000 0.975 137 R CB -0.484 29.788 30.300 -0.047 0.000 0.866 137 R HN 0.681 nan 8.270 nan 0.000 0.446 138 S N -0.911 114.772 115.700 -0.028 0.000 2.481 138 S HA 0.025 4.492 4.470 -0.004 0.000 0.231 138 S C 1.577 176.178 174.600 0.003 0.000 0.996 138 S CA 0.754 58.950 58.200 -0.006 0.000 0.942 138 S CB 0.299 63.499 63.200 0.001 0.000 0.768 138 S HN 0.526 nan 8.310 nan 0.000 0.520 139 G N 0.971 109.774 108.800 0.005 0.000 2.175 139 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.244 139 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.244 139 G C 0.426 175.353 174.900 0.045 0.000 0.982 139 G CA 0.370 45.485 45.100 0.024 0.000 0.641 139 G HN 0.495 nan 8.290 nan 0.000 0.527 140 D N -0.881 119.547 120.400 0.048 0.000 2.178 140 D HA -0.014 4.624 4.640 -0.004 0.000 0.202 140 D C 1.162 177.508 176.300 0.077 0.000 0.974 140 D CA 0.460 54.488 54.000 0.047 0.000 0.841 140 D CB -0.063 40.759 40.800 0.037 0.000 0.953 140 D HN 0.515 nan 8.370 nan 0.000 0.478 141 W N 2.999 124.247 121.300 -0.087 0.000 2.446 141 W HA 0.114 4.772 4.660 -0.003 0.000 0.316 141 W C -0.270 176.203 176.519 -0.078 0.000 1.376 141 W CA -0.116 57.173 57.345 -0.093 0.000 1.300 141 W CB 0.256 29.614 29.460 -0.171 0.000 1.351 141 W HN -0.272 nan 8.180 nan 0.000 0.530 142 K N 4.717 125.097 120.400 -0.033 0.000 2.138 142 K HA 0.479 4.796 4.320 -0.004 0.000 0.263 142 K C 0.573 177.201 176.600 0.047 0.000 0.965 142 K CA -0.573 55.734 56.287 0.034 0.000 0.868 142 K CB 1.400 33.887 32.500 -0.022 0.000 1.083 142 K HN 0.594 nan 8.250 nan 0.000 0.443 143 G N 0.562 109.437 108.800 0.125 0.000 2.611 143 G HA2 0.032 3.990 3.960 -0.004 0.000 0.273 143 G HA3 0.032 3.990 3.960 -0.004 0.000 0.273 143 G C 0.706 175.805 174.900 0.331 0.000 1.305 143 G CA -0.206 45.023 45.100 0.214 0.000 1.010 143 G HN 0.740 nan 8.290 nan 0.000 0.509 144 Y N -1.982 118.683 120.300 0.609 0.000 2.483 144 Y HA -0.017 4.530 4.550 -0.004 0.000 0.291 144 Y C 2.255 178.262 175.900 0.178 0.000 1.143 144 Y CA 1.438 59.755 58.100 0.361 0.000 1.289 144 Y CB -0.417 38.284 38.460 0.402 0.000 0.983 144 Y HN 0.345 nan 8.280 nan 0.000 0.556 145 T N -3.591 110.721 114.554 -0.402 0.000 3.105 145 T HA 0.474 4.822 4.350 -0.004 0.000 0.253 145 T C 1.445 176.076 174.700 -0.116 0.000 1.047 145 T CA 0.151 62.061 62.100 -0.316 0.000 0.944 145 T CB -0.108 68.488 68.868 -0.453 0.000 1.016 145 T HN 0.863 nan 8.240 nan 0.000 0.544 146 G N 1.310 110.085 108.800 -0.042 0.000 2.132 146 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.234 146 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.234 146 G C -0.159 174.739 174.900 -0.002 0.000 0.989 146 G CA -0.113 44.979 45.100 -0.014 0.000 0.676 146 G HN 0.652 nan 8.290 nan 0.000 0.522 147 K N 0.689 121.095 120.400 0.009 0.000 2.098 147 K HA 0.611 4.928 4.320 -0.004 0.000 0.258 147 K C 0.531 177.168 176.600 0.061 0.000 0.973 147 K CA -0.475 55.828 56.287 0.026 0.000 0.898 147 K CB 1.247 33.758 32.500 0.019 0.000 1.057 147 K HN 0.127 nan 8.250 nan 0.000 0.447 148 S N 1.681 117.413 115.700 0.053 0.000 2.579 148 S HA 0.119 4.587 4.470 -0.004 0.000 0.275 148 S C 0.453 175.094 174.600 0.068 0.000 1.345 148 S CA -0.534 57.703 58.200 0.062 0.000 1.031 148 S CB 0.267 63.490 63.200 0.039 0.000 0.892 148 S HN 0.304 nan 8.310 nan 0.000 0.529 149 I N 3.102 123.705 120.570 0.055 0.000 2.496 149 I HA 0.093 4.261 4.170 -0.004 0.000 0.285 149 I C 1.675 177.797 176.117 0.009 0.000 1.080 149 I CA 0.295 61.608 61.300 0.022 0.000 1.404 149 I CB 0.457 38.415 38.000 -0.070 0.000 1.403 149 I HN 0.878 nan 8.210 nan 0.000 0.539 150 T N 0.430 115.002 114.554 0.030 0.000 2.971 150 T HA 0.244 4.591 4.350 -0.004 0.000 0.252 150 T C 0.369 175.105 174.700 0.059 0.000 1.022 150 T CA -0.108 62.019 62.100 0.045 0.000 0.980 150 T CB 0.555 69.464 68.868 0.068 0.000 1.044 150 T HN 0.505 nan 8.240 nan 0.000 0.501 151 D N 1.188 121.606 120.400 0.029 0.000 2.896 151 D HA 0.428 5.066 4.640 -0.004 0.000 0.241 151 D C -1.086 175.159 176.300 -0.092 0.000 1.188 151 D CA -0.498 53.532 54.000 0.051 0.000 0.879 151 D CB 2.474 43.301 40.800 0.046 0.000 1.553 151 D HN 0.108 nan 8.370 nan 0.000 0.515 152 I N 2.580 123.104 120.570 -0.076 0.000 2.404 152 I HA 0.404 4.572 4.170 -0.004 0.000 0.293 152 I C -0.194 175.769 176.117 -0.257 0.000 0.992 152 I CA -0.671 60.500 61.300 -0.216 0.000 1.149 152 I CB 1.551 39.434 38.000 -0.195 0.000 1.315 152 I HN 0.259 nan 8.210 nan 0.000 0.446 153 I N 5.363 125.682 120.570 -0.418 0.000 2.411 153 I HA 0.262 4.430 4.170 -0.004 0.000 0.284 153 I C 0.106 176.056 176.117 -0.277 0.000 1.012 153 I CA -0.344 60.728 61.300 -0.380 0.000 1.119 153 I CB 1.140 38.821 38.000 -0.531 0.000 1.261 153 I HN 0.432 nan 8.210 nan 0.000 0.448 154 N N 6.603 125.083 118.700 -0.366 0.000 2.422 154 N HA 0.512 5.250 4.740 -0.004 0.000 0.264 154 N C -1.047 174.424 175.510 -0.066 0.000 1.063 154 N CA -0.135 52.783 53.050 -0.220 0.000 0.959 154 N CB 0.732 39.050 38.487 -0.282 0.000 1.087 154 N HN 0.474 nan 8.380 nan 0.000 0.483 155 I N 2.843 123.414 120.570 0.001 0.000 2.355 155 I HA 0.609 4.776 4.170 -0.004 0.000 0.288 155 I C 0.581 176.703 176.117 0.008 0.000 0.999 155 I CA -0.560 60.749 61.300 0.014 0.000 1.163 155 I CB 1.419 39.438 38.000 0.031 0.000 1.316 155 I HN 0.607 nan 8.210 nan 0.000 0.454 156 G N 6.355 115.167 108.800 0.021 0.000 2.489 156 G HA2 0.590 4.547 3.960 -0.004 0.000 0.291 156 G HA3 0.590 4.547 3.960 -0.004 0.000 0.291 156 G C -1.510 173.403 174.900 0.022 0.000 1.487 156 G CA -0.685 44.423 45.100 0.013 0.000 0.795 156 G HN 0.637 nan 8.290 nan 0.000 0.513 157 I N -1.292 119.281 120.570 0.005 0.000 2.740 157 I HA 0.899 5.066 4.170 -0.004 0.000 0.303 157 I C 1.077 177.182 176.117 -0.021 0.000 1.044 157 I CA -0.066 61.234 61.300 0.001 0.000 1.064 157 I CB 1.929 39.927 38.000 -0.004 0.000 1.249 157 I HN 1.879 nan 8.210 nan 0.000 0.433 158 G N 3.392 112.169 108.800 -0.038 0.000 2.629 158 G HA2 -0.349 3.608 3.960 -0.004 0.000 0.313 158 G HA3 -0.349 3.608 3.960 -0.004 0.000 0.313 158 G C 0.918 175.760 174.900 -0.096 0.000 1.217 158 G CA 0.741 45.797 45.100 -0.074 0.000 0.994 158 G HN 1.489 nan 8.290 nan 0.000 0.549 159 G N -0.593 108.145 108.800 -0.102 0.000 2.470 159 G HA2 0.126 4.084 3.960 -0.004 0.000 0.220 159 G HA3 0.126 4.084 3.960 -0.004 0.000 0.220 159 G C 1.786 176.632 174.900 -0.090 0.000 1.121 159 G CA 1.893 46.924 45.100 -0.115 0.000 0.766 159 G HN 1.132 nan 8.290 nan 0.000 0.553 160 S N -0.588 115.077 115.700 -0.058 0.000 2.593 160 S HA 0.134 4.601 4.470 -0.004 0.000 0.217 160 S C 1.252 175.842 174.600 -0.017 0.000 0.966 160 S CA 0.803 58.976 58.200 -0.045 0.000 0.914 160 S CB 0.251 63.447 63.200 -0.008 0.000 0.776 160 S HN 0.654 nan 8.310 nan 0.000 0.523 161 D N 0.462 120.842 120.400 -0.034 0.000 2.871 161 D HA 0.183 4.821 4.640 -0.004 0.000 0.291 161 D C 1.598 177.811 176.300 -0.144 0.000 1.150 161 D CA -0.079 53.909 54.000 -0.021 0.000 0.999 161 D CB -0.319 40.490 40.800 0.014 0.000 1.452 161 D HN 0.136 nan 8.370 nan 0.000 0.465 162 L N 0.644 121.792 121.223 -0.124 0.000 2.046 162 L HA 0.086 4.424 4.340 -0.004 0.000 0.208 162 L C 2.502 179.307 176.870 -0.108 0.000 1.077 162 L CA 1.594 56.360 54.840 -0.123 0.000 0.747 162 L CB -0.701 41.297 42.059 -0.102 0.000 0.896 162 L HN 0.255 nan 8.230 nan 0.000 0.432 163 G N 0.448 109.215 108.800 -0.055 0.000 2.453 163 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.215 163 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.215 163 G C -0.715 173.963 174.900 -0.370 0.000 1.201 163 G CA 0.674 45.620 45.100 -0.257 0.000 0.784 163 G HN 0.295 nan 8.290 nan 0.000 0.545 164 P HA -0.090 nan 4.420 nan 0.000 0.216 164 P C 2.036 179.022 177.300 -0.522 0.000 1.153 164 P CA 0.652 63.624 63.100 -0.212 0.000 0.858 164 P CB -0.096 31.641 31.700 0.062 0.000 0.789 165 L N -1.260 119.363 121.223 -1.000 0.000 1.994 165 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 165 L C 2.263 178.783 176.870 -0.583 0.000 1.071 165 L CA 2.030 56.099 54.840 -1.285 0.000 0.745 165 L CB -1.361 40.053 42.059 -1.076 0.000 0.892 165 L HN -0.085 nan 8.230 nan 0.000 0.431 166 M N -1.145 118.191 119.600 -0.441 0.000 2.117 166 M HA -0.156 4.322 4.480 -0.004 0.000 0.262 166 M C 2.127 178.279 176.300 -0.247 0.000 1.065 166 M CA 2.125 57.230 55.300 -0.324 0.000 1.114 166 M CB -0.457 31.931 32.600 -0.353 0.000 1.361 166 M HN 0.215 nan 8.290 nan 0.000 0.408 167 V N 0.711 120.452 119.914 -0.288 0.000 2.379 167 V HA -0.227 3.891 4.120 -0.004 0.000 0.245 167 V C 2.604 178.650 176.094 -0.081 0.000 1.044 167 V CA 2.195 64.379 62.300 -0.194 0.000 1.036 167 V CB -1.460 30.217 31.823 -0.243 0.000 0.664 167 V HN 0.676 nan 8.190 nan 0.000 0.453 168 T N -2.295 112.223 114.554 -0.060 0.000 2.867 168 T HA -0.176 4.171 4.350 -0.004 0.000 0.268 168 T C 1.719 176.462 174.700 0.072 0.000 1.057 168 T CA 1.237 63.382 62.100 0.075 0.000 1.136 168 T CB -0.266 68.658 68.868 0.093 0.000 0.874 168 T HN 0.392 nan 8.240 nan 0.000 0.466 169 E N 1.832 122.035 120.200 0.006 0.000 2.047 169 E HA 0.030 4.378 4.350 -0.004 0.000 0.191 169 E C 2.630 179.310 176.600 0.132 0.000 0.987 169 E CA 1.380 57.842 56.400 0.104 0.000 0.799 169 E CB -0.714 29.028 29.700 0.070 0.000 0.752 169 E HN 0.688 nan 8.360 nan 0.000 0.449 170 A N 0.625 123.481 122.820 0.060 0.000 2.015 170 A HA -0.053 4.265 4.320 -0.004 0.000 0.219 170 A C 1.987 179.528 177.584 -0.072 0.000 1.163 170 A CA 0.796 52.872 52.037 0.066 0.000 0.646 170 A CB -0.228 18.802 19.000 0.049 0.000 0.806 170 A HN 0.170 nan 8.150 nan 0.000 0.448 171 L N -1.158 120.029 121.223 -0.060 0.000 2.872 171 L HA 0.150 4.488 4.340 -0.004 0.000 0.245 171 L C 1.668 178.505 176.870 -0.055 0.000 1.211 171 L CA -0.213 54.624 54.840 -0.005 0.000 1.013 171 L CB 0.180 42.240 42.059 0.002 0.000 1.326 171 L HN 0.157 nan 8.230 nan 0.000 0.525 172 K N 1.990 122.254 120.400 -0.227 0.000 2.089 172 K HA -0.161 4.157 4.320 -0.004 0.000 0.210 172 K C -0.743 175.704 176.600 -0.255 0.000 1.048 172 K CA 1.939 58.123 56.287 -0.171 0.000 0.926 172 K CB -0.999 31.447 32.500 -0.089 0.000 0.714 172 K HN 0.131 nan 8.250 nan 0.000 0.448 173 P HA -0.113 nan 4.420 nan 0.000 0.225 173 P C 0.093 177.041 177.300 -0.586 0.000 1.148 173 P CA 1.133 63.936 63.100 -0.495 0.000 0.779 173 P CB -0.021 31.253 31.700 -0.709 0.000 0.780 174 Y N -1.180 118.957 120.300 -0.271 0.000 2.493 174 Y HA 0.120 4.667 4.550 -0.004 0.000 0.275 174 Y C 1.737 177.522 175.900 -0.192 0.000 1.183 174 Y CA 0.130 58.049 58.100 -0.301 0.000 1.258 174 Y CB -0.367 37.730 38.460 -0.606 0.000 1.108 174 Y HN 0.021 nan 8.280 nan 0.000 0.521 175 S N -0.969 114.630 115.700 -0.169 0.000 2.572 175 S HA 0.090 4.558 4.470 -0.004 0.000 0.228 175 S C 0.404 174.886 174.600 -0.197 0.000 0.963 175 S CA -0.667 57.337 58.200 -0.327 0.000 0.939 175 S CB -0.133 62.569 63.200 -0.829 0.000 0.804 175 S HN 0.210 nan 8.310 nan 0.000 0.480 176 K N 1.243 121.587 120.400 -0.094 0.000 2.451 176 K HA 0.318 4.635 4.320 -0.004 0.000 0.280 176 K C 1.213 177.797 176.600 -0.027 0.000 1.020 176 K CA 1.127 57.383 56.287 -0.051 0.000 1.008 176 K CB -0.176 32.306 32.500 -0.031 0.000 0.917 176 K HN 0.501 nan 8.250 nan 0.000 0.478 177 G N 2.421 111.207 108.800 -0.023 0.000 2.176 177 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.253 177 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.253 177 G C 0.299 175.189 174.900 -0.016 0.000 0.979 177 G CA 0.005 45.099 45.100 -0.011 0.000 0.641 177 G HN 0.918 nan 8.290 nan 0.000 0.530 178 G N 0.336 109.113 108.800 -0.039 0.000 2.437 178 G HA2 0.741 4.698 3.960 -0.004 0.000 0.319 178 G HA3 0.741 4.698 3.960 -0.004 0.000 0.319 178 G C -1.708 173.203 174.900 0.019 0.000 1.158 178 G CA -0.672 44.411 45.100 -0.029 0.000 0.899 178 G HN 0.251 nan 8.290 nan 0.000 0.502 179 P HA 0.202 nan 4.420 nan 0.000 0.272 179 P C -0.105 177.281 177.300 0.144 0.000 1.230 179 P CA -0.408 62.730 63.100 0.063 0.000 0.788 179 P CB 1.098 32.802 31.700 0.007 0.000 0.949 180 R N 0.105 120.668 120.500 0.105 0.000 2.679 180 R HA 0.327 4.665 4.340 -0.004 0.000 0.268 180 R C -0.073 176.186 176.300 -0.069 0.000 1.044 180 R CA -0.232 55.892 56.100 0.041 0.000 1.105 180 R CB 0.268 30.602 30.300 0.057 0.000 0.989 180 R HN 0.285 nan 8.270 nan 0.000 0.447 181 V N 3.718 123.418 119.914 -0.357 0.000 2.604 181 V HA 0.511 4.629 4.120 -0.004 0.000 0.305 181 V C -1.574 174.180 176.094 -0.567 0.000 1.043 181 V CA -0.633 61.400 62.300 -0.446 0.000 0.888 181 V CB 1.278 32.731 31.823 -0.617 0.000 0.995 181 V HN 0.672 nan 8.190 nan 0.000 0.429 182 W N 4.885 125.856 121.300 -0.549 0.000 2.844 182 W HA 0.727 5.385 4.660 -0.003 0.000 0.340 182 W C -1.164 174.947 176.519 -0.680 0.000 1.093 182 W CA -0.690 56.418 57.345 -0.395 0.000 1.212 182 W CB 1.788 31.080 29.460 -0.281 0.000 1.422 182 W HN 0.383 nan 8.180 nan 0.000 0.515 183 F N 1.995 121.994 119.950 0.080 0.000 2.507 183 F HA 0.592 5.117 4.527 -0.003 0.000 0.328 183 F C -0.299 175.411 175.800 -0.151 0.000 1.136 183 F CA -1.198 56.790 58.000 -0.019 0.000 0.930 183 F CB 1.341 40.328 39.000 -0.020 0.000 1.166 183 F HN -0.176 nan 8.300 nan 0.000 0.436 184 V N 2.953 122.808 119.914 -0.098 0.000 2.384 184 V HA 0.421 4.539 4.120 -0.004 0.000 0.287 184 V C 0.076 176.093 176.094 -0.128 0.000 1.020 184 V CA -0.056 62.005 62.300 -0.398 0.000 0.850 184 V CB 1.423 33.091 31.823 -0.258 0.000 0.987 184 V HN 0.953 nan 8.190 nan 0.000 0.436 185 S N 2.899 118.592 115.700 -0.012 0.000 3.171 185 S HA 0.160 4.628 4.470 -0.004 0.000 0.258 185 S C 0.683 175.397 174.600 0.189 0.000 1.083 185 S CA -0.206 58.082 58.200 0.146 0.000 0.801 185 S CB -0.107 63.201 63.200 0.180 0.000 0.831 185 S HN 0.537 nan 8.310 nan 0.000 0.462 186 N N 1.670 120.598 118.700 0.380 0.000 2.454 186 N HA 0.161 4.899 4.740 -0.004 0.000 0.254 186 N C 0.715 176.306 175.510 0.135 0.000 1.228 186 N CA -0.065 53.100 53.050 0.190 0.000 0.900 186 N CB 0.909 39.460 38.487 0.107 0.000 1.089 186 N HN 0.305 nan 8.380 nan 0.000 0.449 187 I N 1.939 122.550 120.570 0.068 0.000 2.493 187 I HA -0.120 4.048 4.170 -0.004 0.000 0.254 187 I C 0.353 176.499 176.117 0.048 0.000 1.160 187 I CA 0.608 61.935 61.300 0.045 0.000 1.445 187 I CB -0.621 37.393 38.000 0.023 0.000 1.086 187 I HN 0.559 nan 8.210 nan 0.000 0.433 188 D N 0.593 121.022 120.400 0.048 0.000 2.662 188 D HA -0.064 4.574 4.640 -0.004 0.000 0.237 188 D C 1.580 177.916 176.300 0.061 0.000 1.154 188 D CA 0.918 54.942 54.000 0.040 0.000 0.861 188 D CB 0.755 41.568 40.800 0.021 0.000 1.146 188 D HN 0.352 nan 8.370 nan 0.000 0.518 189 G N 3.248 112.073 108.800 0.042 0.000 2.479 189 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.220 189 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.220 189 G C 1.504 176.433 174.900 0.049 0.000 1.115 189 G CA 1.072 46.196 45.100 0.040 0.000 0.757 189 G HN 0.587 nan 8.290 nan 0.000 0.560 190 T N -0.472 114.114 114.554 0.054 0.000 2.699 190 T HA -0.189 4.159 4.350 -0.004 0.000 0.268 190 T C 1.879 176.649 174.700 0.117 0.000 1.036 190 T CA 1.556 63.692 62.100 0.060 0.000 1.147 190 T CB -0.367 68.524 68.868 0.038 0.000 0.862 190 T HN 0.608 nan 8.240 nan 0.000 0.446 191 H N -0.599 118.479 119.070 0.013 0.000 2.270 191 H HA -0.051 4.503 4.556 -0.004 0.000 0.299 191 H C 2.396 177.726 175.328 0.004 0.000 1.077 191 H CA 1.291 57.353 56.048 0.024 0.000 1.294 191 H CB -0.086 29.696 29.762 0.033 0.000 1.371 191 H HN 0.194 nan 8.280 nan 0.000 0.491 192 I N 0.873 121.474 120.570 0.051 0.000 2.315 192 I HA -0.167 4.000 4.170 -0.004 0.000 0.248 192 I C 2.447 178.501 176.117 -0.105 0.000 1.117 192 I CA 1.361 62.618 61.300 -0.071 0.000 1.404 192 I CB -0.530 37.428 38.000 -0.071 0.000 1.071 192 I HN 0.332 nan 8.210 nan 0.000 0.419 193 A N 1.259 124.052 122.820 -0.046 0.000 1.877 193 A HA -0.272 4.046 4.320 -0.004 0.000 0.216 193 A C 2.353 179.899 177.584 -0.063 0.000 1.186 193 A CA 2.210 54.211 52.037 -0.058 0.000 0.620 193 A CB -0.823 18.172 19.000 -0.008 0.000 0.822 193 A HN 0.612 nan 8.150 nan 0.000 0.443 194 K N -1.196 119.200 120.400 -0.006 0.000 2.217 194 K HA -0.067 4.251 4.320 -0.004 0.000 0.202 194 K C 1.676 178.256 176.600 -0.034 0.000 1.051 194 K CA 1.735 58.031 56.287 0.015 0.000 0.952 194 K CB -0.665 31.883 32.500 0.080 0.000 0.736 194 K HN 0.294 nan 8.250 nan 0.000 0.453 195 T N 2.365 116.866 114.554 -0.089 0.000 2.701 195 T HA -0.009 4.339 4.350 -0.004 0.000 0.263 195 T C 1.886 176.284 174.700 -0.502 0.000 1.040 195 T CA 1.244 63.182 62.100 -0.270 0.000 1.147 195 T CB -0.190 68.543 68.868 -0.224 0.000 0.865 195 T HN 0.129 nan 8.240 nan 0.000 0.426 196 L N 0.956 121.891 121.223 -0.481 0.000 2.131 196 L HA -0.034 4.303 4.340 -0.004 0.000 0.210 196 L C 3.017 179.672 176.870 -0.358 0.000 1.092 196 L CA 0.873 55.283 54.840 -0.717 0.000 0.759 196 L CB -0.714 40.683 42.059 -1.104 0.000 0.903 196 L HN 0.242 nan 8.230 nan 0.000 0.435 197 A N -0.108 122.596 122.820 -0.193 0.000 1.978 197 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 197 A C 2.179 179.750 177.584 -0.022 0.000 1.170 197 A CA 2.022 54.036 52.037 -0.038 0.000 0.636 197 A CB -0.406 18.587 19.000 -0.012 0.000 0.810 197 A HN 0.475 nan 8.150 nan 0.000 0.448 198 S N -1.111 114.513 115.700 -0.127 0.000 2.582 198 S HA 0.552 5.020 4.470 -0.004 0.000 0.234 198 S C 0.063 174.580 174.600 -0.138 0.000 0.961 198 S CA -0.336 57.810 58.200 -0.091 0.000 0.953 198 S CB -0.220 62.952 63.200 -0.046 0.000 0.800 198 S HN 0.351 nan 8.310 nan 0.000 0.471 199 L N 0.664 121.822 121.223 -0.108 0.000 2.354 199 L HA 0.624 4.962 4.340 -0.004 0.000 0.264 199 L C -0.111 176.928 176.870 0.281 0.000 1.008 199 L CA -0.656 54.171 54.840 -0.023 0.000 0.819 199 L CB 2.059 43.982 42.059 -0.227 0.000 1.339 199 L HN 0.054 nan 8.230 nan 0.000 0.420 200 S N 0.759 116.611 115.700 0.253 0.000 2.451 200 S HA 0.440 4.908 4.470 -0.004 0.000 0.301 200 S C -1.980 172.815 174.600 0.325 0.000 1.116 200 S CA -1.538 56.813 58.200 0.251 0.000 1.093 200 S CB 1.497 64.782 63.200 0.142 0.000 1.017 200 S HN 0.335 nan 8.310 nan 0.000 0.482 201 P HA -0.062 nan 4.420 nan 0.000 0.221 201 P C 0.687 178.208 177.300 0.368 0.000 1.145 201 P CA 1.031 64.207 63.100 0.127 0.000 0.795 201 P CB 0.128 31.610 31.700 -0.363 0.000 0.775 202 E N -1.118 119.257 120.200 0.291 0.000 2.208 202 E HA -0.072 4.275 4.350 -0.004 0.000 0.193 202 E C 0.983 177.800 176.600 0.362 0.000 0.988 202 E CA 1.598 58.141 56.400 0.238 0.000 0.828 202 E CB -0.335 29.357 29.700 -0.015 0.000 0.763 202 E HN 0.379 nan 8.360 nan 0.000 0.478 203 T N -2.700 112.033 114.554 0.299 0.000 3.170 203 T HA 0.244 4.592 4.350 -0.004 0.000 0.288 203 T C 0.254 175.056 174.700 0.170 0.000 0.992 203 T CA -0.526 61.705 62.100 0.219 0.000 0.909 203 T CB 0.704 69.648 68.868 0.127 0.000 1.133 203 T HN -0.206 nan 8.240 nan 0.000 0.530 204 S N 1.610 117.449 115.700 0.232 0.000 2.451 204 S HA 0.724 5.192 4.470 -0.004 0.000 0.301 204 S C -0.904 173.672 174.600 -0.040 0.000 1.116 204 S CA -0.750 57.446 58.200 -0.007 0.000 1.093 204 S CB 1.713 64.863 63.200 -0.083 0.000 1.017 204 S HN 0.517 nan 8.310 nan 0.000 0.482 205 L N 3.663 124.705 121.223 -0.302 0.000 2.341 205 L HA 0.660 4.998 4.340 -0.004 0.000 0.278 205 L C -1.734 174.814 176.870 -0.536 0.000 1.005 205 L CA -0.651 54.006 54.840 -0.305 0.000 0.818 205 L CB 0.709 42.616 42.059 -0.252 0.000 1.259 205 L HN 0.533 nan 8.230 nan 0.000 0.418 206 F N 5.381 125.085 119.950 -0.409 0.000 2.420 206 F HA 0.490 5.014 4.527 -0.004 0.000 0.342 206 F C 0.123 175.799 175.800 -0.206 0.000 1.113 206 F CA -0.407 57.359 58.000 -0.390 0.000 1.059 206 F CB 1.317 39.906 39.000 -0.686 0.000 1.128 206 F HN 0.200 nan 8.300 nan 0.000 0.475 207 I N 5.247 125.819 120.570 0.002 0.000 2.328 207 I HA 0.269 4.437 4.170 -0.004 0.000 0.287 207 I C -0.758 175.392 176.117 0.054 0.000 1.012 207 I CA -0.580 60.718 61.300 -0.002 0.000 1.195 207 I CB 0.945 38.884 38.000 -0.103 0.000 1.350 207 I HN 0.308 nan 8.210 nan 0.000 0.464 208 I N 6.031 126.669 120.570 0.114 0.000 2.291 208 I HA 0.334 4.502 4.170 -0.004 0.000 0.290 208 I C 0.626 176.815 176.117 0.121 0.000 1.050 208 I CA -0.414 60.937 61.300 0.085 0.000 1.245 208 I CB 0.950 38.972 38.000 0.038 0.000 1.405 208 I HN 0.523 nan 8.210 nan 0.000 0.478 209 A N 5.024 127.877 122.820 0.054 0.000 2.341 209 A HA 0.603 4.921 4.320 -0.004 0.000 0.326 209 A C 0.194 177.830 177.584 0.088 0.000 1.402 209 A CA -0.302 51.785 52.037 0.083 0.000 0.957 209 A CB 0.464 19.481 19.000 0.028 0.000 1.151 209 A HN 0.666 nan 8.150 nan 0.000 0.533 210 S N 2.147 117.954 115.700 0.178 0.000 2.550 210 S HA 0.292 4.760 4.470 -0.004 0.000 0.274 210 S C 0.468 175.178 174.600 0.184 0.000 1.110 210 S CA -0.475 57.808 58.200 0.138 0.000 1.013 210 S CB 1.008 64.192 63.200 -0.028 0.000 1.152 210 S HN 0.712 nan 8.310 nan 0.000 0.450 211 K N 2.879 123.352 120.400 0.122 0.000 2.044 211 K HA -0.102 4.216 4.320 -0.004 0.000 0.210 211 K C 1.945 178.485 176.600 -0.099 0.000 1.049 211 K CA 3.031 59.222 56.287 -0.160 0.000 0.927 211 K CB -0.676 31.664 32.500 -0.266 0.000 0.713 211 K HN 0.758 nan 8.250 nan 0.000 0.443 212 T N -3.119 111.427 114.554 -0.014 0.000 3.043 212 T HA -0.028 4.320 4.350 -0.004 0.000 0.263 212 T C 1.007 175.782 174.700 0.124 0.000 1.094 212 T CA 0.570 62.679 62.100 0.015 0.000 1.127 212 T CB -0.529 68.343 68.868 0.006 0.000 0.905 212 T HN 0.320 nan 8.240 nan 0.000 0.490 213 F N 2.092 122.000 119.950 -0.069 0.000 3.084 213 F HA -0.297 4.227 4.527 -0.004 0.000 0.286 213 F C 0.978 176.752 175.800 -0.043 0.000 0.855 213 F CA 1.057 59.016 58.000 -0.069 0.000 1.091 213 F CB -1.581 37.370 39.000 -0.082 0.000 1.177 213 F HN 0.523 nan 8.300 nan 0.000 0.542 214 T N -4.623 109.919 114.554 -0.019 0.000 3.058 214 T HA 0.168 4.516 4.350 -0.004 0.000 0.278 214 T C 0.487 175.152 174.700 -0.058 0.000 0.974 214 T CA 0.483 62.563 62.100 -0.033 0.000 0.893 214 T CB 0.108 68.986 68.868 0.016 0.000 1.138 214 T HN 0.108 nan 8.240 nan 0.000 0.529 215 T N 3.337 117.843 114.554 -0.080 0.000 2.778 215 T HA 0.019 4.367 4.350 -0.004 0.000 0.282 215 T C 1.304 175.960 174.700 -0.073 0.000 0.983 215 T CA 0.138 62.199 62.100 -0.065 0.000 1.193 215 T CB 1.132 69.960 68.868 -0.066 0.000 0.938 215 T HN 0.411 nan 8.240 nan 0.000 0.523 216 Q N 3.127 122.902 119.800 -0.041 0.000 2.014 216 Q HA -0.217 4.120 4.340 -0.004 0.000 0.207 216 Q C 1.943 177.921 176.000 -0.037 0.000 0.993 216 Q CA 1.967 57.750 55.803 -0.033 0.000 0.850 216 Q CB 0.038 28.768 28.738 -0.013 0.000 0.916 216 Q HN 0.800 nan 8.270 nan 0.000 0.417 217 E N -0.748 119.434 120.200 -0.029 0.000 2.072 217 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 217 E C 2.079 178.658 176.600 -0.036 0.000 0.985 217 E CA 1.593 57.981 56.400 -0.020 0.000 0.801 217 E CB -0.037 29.660 29.700 -0.006 0.000 0.750 217 E HN 0.385 nan 8.360 nan 0.000 0.452 218 T N 1.635 116.154 114.554 -0.060 0.000 2.708 218 T HA -0.121 4.226 4.350 -0.004 0.000 0.266 218 T C 1.854 176.465 174.700 -0.149 0.000 1.037 218 T CA 0.829 62.872 62.100 -0.095 0.000 1.146 218 T CB -0.054 68.747 68.868 -0.112 0.000 0.865 218 T HN 0.046 nan 8.240 nan 0.000 0.435 219 I N 1.632 122.093 120.570 -0.183 0.000 2.315 219 I HA -0.088 4.079 4.170 -0.004 0.000 0.248 219 I C 2.594 178.669 176.117 -0.070 0.000 1.117 219 I CA 1.297 62.472 61.300 -0.208 0.000 1.404 219 I CB -1.822 36.045 38.000 -0.221 0.000 1.071 219 I HN 0.260 nan 8.210 nan 0.000 0.419 220 T N 1.423 115.951 114.554 -0.044 0.000 2.708 220 T HA -0.149 4.199 4.350 -0.004 0.000 0.266 220 T C 1.799 176.499 174.700 -0.001 0.000 1.037 220 T CA 1.433 63.527 62.100 -0.010 0.000 1.146 220 T CB -0.235 68.629 68.868 -0.008 0.000 0.865 220 T HN 0.260 nan 8.240 nan 0.000 0.435 221 N N 1.320 120.012 118.700 -0.014 0.000 2.104 221 N HA -0.049 4.689 4.740 -0.004 0.000 0.190 221 N C 2.136 177.648 175.510 0.004 0.000 1.024 221 N CA 1.413 54.457 53.050 -0.010 0.000 0.853 221 N CB -0.571 37.906 38.487 -0.018 0.000 1.008 221 N HN 0.430 nan 8.380 nan 0.000 0.424 222 A N 1.219 124.041 122.820 0.003 0.000 1.902 222 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 222 A C 2.099 179.830 177.584 0.245 0.000 1.181 222 A CA 1.470 53.558 52.037 0.085 0.000 0.623 222 A CB -0.499 18.420 19.000 -0.136 0.000 0.818 222 A HN 0.365 nan 8.150 nan 0.000 0.443 223 E N -1.063 119.246 120.200 0.182 0.000 2.150 223 E HA -0.099 4.249 4.350 -0.004 0.000 0.193 223 E C 2.025 178.645 176.600 0.033 0.000 0.985 223 E CA 1.372 57.835 56.400 0.105 0.000 0.814 223 E CB -0.213 29.526 29.700 0.066 0.000 0.752 223 E HN 0.594 nan 8.360 nan 0.000 0.466 224 T N 0.847 115.423 114.554 0.037 0.000 2.746 224 T HA -0.154 4.194 4.350 -0.004 0.000 0.267 224 T C 1.995 176.730 174.700 0.059 0.000 1.039 224 T CA 1.189 63.310 62.100 0.034 0.000 1.142 224 T CB -0.201 68.674 68.868 0.012 0.000 0.866 224 T HN 0.239 nan 8.240 nan 0.000 0.444 225 A N 1.577 124.403 122.820 0.010 0.000 1.908 225 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 225 A C 2.215 179.921 177.584 0.203 0.000 1.181 225 A CA 2.068 54.061 52.037 -0.073 0.000 0.627 225 A CB -0.554 18.153 19.000 -0.489 0.000 0.818 225 A HN 0.486 nan 8.150 nan 0.000 0.445 226 K N -0.304 120.170 120.400 0.123 0.000 2.057 226 K HA -0.198 4.119 4.320 -0.004 0.000 0.207 226 K C 2.094 178.735 176.600 0.069 0.000 1.049 226 K CA 1.640 57.898 56.287 -0.049 0.000 0.931 226 K CB -0.170 31.996 32.500 -0.556 0.000 0.714 226 K HN 0.639 nan 8.250 nan 0.000 0.440 227 E N -0.419 119.810 120.200 0.048 0.000 2.051 227 E HA -0.239 4.109 4.350 -0.004 0.000 0.192 227 E C 1.780 178.450 176.600 0.116 0.000 0.991 227 E CA 1.467 57.893 56.400 0.043 0.000 0.799 227 E CB -0.278 29.442 29.700 0.034 0.000 0.748 227 E HN 0.519 nan 8.360 nan 0.000 0.449 228 W N 0.507 121.811 121.300 0.008 0.000 2.335 228 W HA -0.261 4.397 4.660 -0.003 0.000 0.311 228 W C 1.945 178.497 176.519 0.055 0.000 1.213 228 W CA 1.951 59.314 57.345 0.030 0.000 1.274 228 W CB -0.632 28.859 29.460 0.051 0.000 1.148 228 W HN 0.194 nan 8.180 nan 0.000 0.498 229 F N 0.781 120.779 119.950 0.081 0.000 2.102 229 F HA -0.166 4.358 4.527 -0.004 0.000 0.298 229 F C 2.029 177.657 175.800 -0.286 0.000 1.105 229 F CA 2.164 60.071 58.000 -0.156 0.000 1.239 229 F CB -0.799 38.339 39.000 0.230 0.000 0.991 229 F HN -0.155 nan 8.300 nan 0.000 0.474 230 L N -0.053 121.001 121.223 -0.282 0.000 2.275 230 L HA -0.149 4.188 4.340 -0.004 0.000 0.215 230 L C 2.274 178.911 176.870 -0.387 0.000 1.119 230 L CA 1.139 55.740 54.840 -0.399 0.000 0.790 230 L CB -0.629 41.327 42.059 -0.171 0.000 0.919 230 L HN 0.163 nan 8.230 nan 0.000 0.443 231 E N 0.059 120.069 120.200 -0.316 0.000 2.118 231 E HA -0.228 4.120 4.350 -0.004 0.000 0.195 231 E C 2.175 178.576 176.600 -0.332 0.000 0.992 231 E CA 1.486 57.726 56.400 -0.267 0.000 0.804 231 E CB -0.002 29.574 29.700 -0.206 0.000 0.741 231 E HN 0.499 nan 8.360 nan 0.000 0.458 232 A N 0.129 122.654 122.820 -0.490 0.000 1.887 232 A HA 0.204 4.522 4.320 -0.004 0.000 0.212 232 A C 2.216 179.503 177.584 -0.496 0.000 1.198 232 A CA 1.094 52.867 52.037 -0.440 0.000 0.628 232 A CB -0.375 18.342 19.000 -0.471 0.000 0.847 232 A HN 0.293 nan 8.150 nan 0.000 0.449 233 A N -0.909 121.341 122.820 -0.951 0.000 1.970 233 A HA 0.146 4.464 4.320 -0.004 0.000 0.216 233 A C 1.266 178.523 177.584 -0.546 0.000 1.170 233 A CA 1.313 52.654 52.037 -1.160 0.000 0.645 233 A CB -0.337 17.461 19.000 -2.004 0.000 0.816 233 A HN 0.478 nan 8.150 nan 0.000 0.447 234 K N -0.940 119.200 120.400 -0.434 0.000 3.130 234 K HA -0.210 4.108 4.320 -0.004 0.000 0.282 234 K C -0.751 175.744 176.600 -0.175 0.000 1.145 234 K CA 1.091 57.232 56.287 -0.242 0.000 0.831 234 K CB -1.254 31.146 32.500 -0.167 0.000 1.226 234 K HN 0.583 nan 8.250 nan 0.000 0.478 235 D N -1.366 118.918 120.400 -0.195 0.000 2.479 235 D HA 0.236 4.873 4.640 -0.004 0.000 0.246 235 D C -2.142 174.133 176.300 -0.043 0.000 1.336 235 D CA -2.293 51.652 54.000 -0.092 0.000 0.967 235 D CB 1.656 42.426 40.800 -0.051 0.000 1.275 235 D HN -0.298 nan 8.370 nan 0.000 0.577 236 P HA -0.120 nan 4.420 nan 0.000 0.219 236 P C 1.259 178.585 177.300 0.044 0.000 1.146 236 P CA 0.977 64.071 63.100 -0.010 0.000 0.808 236 P CB 0.224 31.902 31.700 -0.037 0.000 0.779 237 S N -0.893 114.839 115.700 0.053 0.000 2.481 237 S HA 0.013 4.481 4.470 -0.004 0.000 0.231 237 S C 1.921 176.612 174.600 0.152 0.000 0.996 237 S CA 0.785 59.033 58.200 0.080 0.000 0.942 237 S CB -1.036 62.198 63.200 0.057 0.000 0.768 237 S HN 0.107 nan 8.310 nan 0.000 0.520 238 A N 1.173 124.119 122.820 0.209 0.000 2.119 238 A HA 0.259 4.577 4.320 -0.004 0.000 0.216 238 A C 2.178 180.072 177.584 0.516 0.000 1.152 238 A CA 0.856 53.121 52.037 0.380 0.000 0.708 238 A CB -0.758 18.451 19.000 0.348 0.000 0.805 238 A HN 0.432 nan 8.150 nan 0.000 0.460 239 V N 0.066 120.219 119.914 0.399 0.000 2.380 239 V HA -0.318 3.800 4.120 -0.004 0.000 0.251 239 V C 2.978 179.293 176.094 0.369 0.000 1.063 239 V CA 1.941 64.416 62.300 0.292 0.000 1.055 239 V CB -1.117 30.741 31.823 0.057 0.000 0.657 239 V HN 0.603 nan 8.190 nan 0.000 0.455 240 A N -0.573 122.425 122.820 0.296 0.000 2.125 240 A HA -0.196 4.122 4.320 -0.004 0.000 0.219 240 A C 2.191 179.998 177.584 0.371 0.000 1.156 240 A CA 1.560 53.775 52.037 0.296 0.000 0.671 240 A CB -0.365 18.745 19.000 0.183 0.000 0.794 240 A HN 0.603 nan 8.150 nan 0.000 0.459 241 K N -1.495 119.124 120.400 0.364 0.000 2.400 241 K HA 0.063 4.380 4.320 -0.004 0.000 0.194 241 K C 0.634 177.407 176.600 0.289 0.000 1.033 241 K CA 0.705 57.184 56.287 0.321 0.000 1.021 241 K CB 0.078 32.703 32.500 0.209 0.000 0.808 241 K HN 0.617 nan 8.250 nan 0.000 0.505 242 H N -1.624 117.658 119.070 0.354 0.000 3.398 242 H HA 0.198 4.752 4.556 -0.004 0.000 0.260 242 H C -0.733 174.547 175.328 -0.079 0.000 1.189 242 H CA -0.029 56.071 56.048 0.086 0.000 1.145 242 H CB 0.719 30.287 29.762 -0.323 0.000 1.599 242 H HN -0.051 nan 8.280 nan 0.000 0.615 243 F N 1.673 121.797 119.950 0.289 0.000 2.557 243 F HA 0.367 4.891 4.527 -0.004 0.000 0.316 243 F C 0.069 176.007 175.800 0.231 0.000 1.141 243 F CA -1.163 57.007 58.000 0.284 0.000 0.922 243 F CB 2.109 41.312 39.000 0.339 0.000 1.194 243 F HN -0.226 nan 8.300 nan 0.000 0.443 244 V N 0.174 120.260 119.914 0.286 0.000 3.126 244 V HA 1.028 5.145 4.120 -0.004 0.000 0.314 244 V C -1.029 175.156 176.094 0.152 0.000 1.138 244 V CA -1.109 61.294 62.300 0.171 0.000 1.034 244 V CB 1.624 33.462 31.823 0.024 0.000 1.075 244 V HN 0.949 nan 8.190 nan 0.000 0.442 245 A N 2.495 125.379 122.820 0.106 0.000 2.371 245 A HA 0.869 5.186 4.320 -0.004 0.000 0.311 245 A C -0.848 176.828 177.584 0.154 0.000 1.068 245 A CA -0.762 51.337 52.037 0.103 0.000 0.744 245 A CB 1.410 20.289 19.000 -0.201 0.000 1.239 245 A HN 1.075 nan 8.150 nan 0.000 0.435 246 L N 2.274 123.608 121.223 0.186 0.000 2.297 246 L HA 0.667 5.004 4.340 -0.004 0.000 0.277 246 L C 0.216 177.262 176.870 0.294 0.000 1.040 246 L CA -0.142 54.840 54.840 0.236 0.000 0.867 246 L CB 0.535 42.687 42.059 0.154 0.000 1.244 246 L HN 0.661 nan 8.230 nan 0.000 0.433 247 S N 0.265 116.023 115.700 0.097 0.000 2.615 247 S HA 0.458 4.925 4.470 -0.004 0.000 0.268 247 S C 0.326 174.757 174.600 -0.282 0.000 1.146 247 S CA 0.156 58.297 58.200 -0.099 0.000 0.818 247 S CB 1.768 64.937 63.200 -0.051 0.000 1.111 247 S HN 0.634 nan 8.310 nan 0.000 0.465 248 T N -0.714 113.644 114.554 -0.326 0.000 3.003 248 T HA 0.312 4.660 4.350 -0.004 0.000 0.261 248 T C 0.287 174.864 174.700 -0.205 0.000 1.003 248 T CA -0.135 61.785 62.100 -0.300 0.000 0.917 248 T CB -0.287 68.368 68.868 -0.356 0.000 1.084 248 T HN 0.366 nan 8.240 nan 0.000 0.522 249 N N 2.623 121.217 118.700 -0.177 0.000 2.739 249 N HA 0.145 4.883 4.740 -0.004 0.000 0.266 249 N C 0.887 176.294 175.510 -0.171 0.000 1.168 249 N CA 0.126 53.101 53.050 -0.125 0.000 1.055 249 N CB 0.481 38.946 38.487 -0.037 0.000 1.393 249 N HN 0.280 nan 8.380 nan 0.000 0.514 250 T N 0.756 115.222 114.554 -0.148 0.000 2.665 250 T HA -0.194 4.154 4.350 -0.004 0.000 0.268 250 T C 1.828 176.458 174.700 -0.116 0.000 1.035 250 T CA 1.792 63.805 62.100 -0.145 0.000 1.151 250 T CB -0.063 68.743 68.868 -0.104 0.000 0.862 250 T HN 0.565 nan 8.240 nan 0.000 0.438 251 A N 1.805 124.582 122.820 -0.072 0.000 1.877 251 A HA -0.117 4.200 4.320 -0.004 0.000 0.216 251 A C 2.351 179.924 177.584 -0.019 0.000 1.186 251 A CA 1.268 53.283 52.037 -0.036 0.000 0.620 251 A CB -0.329 18.662 19.000 -0.016 0.000 0.822 251 A HN 0.246 nan 8.150 nan 0.000 0.443 252 K N -0.279 120.115 120.400 -0.009 0.000 2.097 252 K HA -0.029 4.289 4.320 -0.004 0.000 0.205 252 K C 2.021 178.638 176.600 0.028 0.000 1.050 252 K CA 1.202 57.538 56.287 0.082 0.000 0.938 252 K CB -0.668 31.945 32.500 0.188 0.000 0.718 252 K HN 0.350 nan 8.250 nan 0.000 0.442 253 V N 1.721 121.455 119.914 -0.301 0.000 2.295 253 V HA -0.240 3.877 4.120 -0.004 0.000 0.246 253 V C 2.532 178.548 176.094 -0.130 0.000 1.049 253 V CA 1.722 63.694 62.300 -0.546 0.000 1.024 253 V CB -0.368 31.058 31.823 -0.662 0.000 0.648 253 V HN 0.344 nan 8.190 nan 0.000 0.447 254 K N -0.193 120.159 120.400 -0.079 0.000 2.097 254 K HA -0.215 4.103 4.320 -0.004 0.000 0.206 254 K C 2.155 178.779 176.600 0.039 0.000 1.049 254 K CA 1.697 57.977 56.287 -0.012 0.000 0.933 254 K CB -0.113 32.371 32.500 -0.025 0.000 0.717 254 K HN 0.534 nan 8.250 nan 0.000 0.442 255 E N -0.493 119.741 120.200 0.057 0.000 2.118 255 E HA -0.207 4.140 4.350 -0.004 0.000 0.195 255 E C 1.685 178.349 176.600 0.107 0.000 0.992 255 E CA 1.161 57.606 56.400 0.074 0.000 0.804 255 E CB -0.120 29.633 29.700 0.089 0.000 0.741 255 E HN 0.303 nan 8.360 nan 0.000 0.458 256 F N -0.319 119.653 119.950 0.036 0.000 2.293 256 F HA -0.050 4.475 4.527 -0.004 0.000 0.300 256 F C 1.495 177.275 175.800 -0.032 0.000 1.086 256 F CA 1.570 59.596 58.000 0.043 0.000 1.375 256 F CB 0.435 39.560 39.000 0.209 0.000 1.045 256 F HN 0.107 nan 8.300 nan 0.000 0.516 257 G N 0.392 109.260 108.800 0.114 0.000 2.183 257 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.168 257 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.168 257 G C 0.113 175.100 174.900 0.144 0.000 1.008 257 G CA -0.077 45.051 45.100 0.046 0.000 0.677 257 G HN 0.261 nan 8.290 nan 0.000 0.498 258 I N 1.711 122.405 120.570 0.207 0.000 2.428 258 I HA 0.245 4.413 4.170 -0.004 0.000 0.289 258 I C 0.306 176.477 176.117 0.090 0.000 1.019 258 I CA -0.684 60.729 61.300 0.189 0.000 1.351 258 I CB 1.005 39.101 38.000 0.160 0.000 1.412 258 I HN 0.019 nan 8.210 nan 0.000 0.513 259 D N 9.326 129.791 120.400 0.108 0.000 2.412 259 D HA 0.012 4.650 4.640 -0.004 0.000 0.257 259 D C -1.359 174.937 176.300 -0.007 0.000 1.217 259 D CA -1.692 52.341 54.000 0.056 0.000 0.897 259 D CB 1.201 42.053 40.800 0.087 0.000 1.132 259 D HN 0.265 nan 8.370 nan 0.000 0.493 260 P HA -0.179 nan 4.420 nan 0.000 0.221 260 P C 0.934 178.155 177.300 -0.131 0.000 1.145 260 P CA 1.080 64.120 63.100 -0.100 0.000 0.795 260 P CB 0.329 31.980 31.700 -0.082 0.000 0.775 261 Q N -0.335 119.409 119.800 -0.093 0.000 2.226 261 Q HA -0.064 4.273 4.340 -0.004 0.000 0.204 261 Q C 0.851 176.712 176.000 -0.232 0.000 0.975 261 Q CA 0.888 56.621 55.803 -0.117 0.000 0.866 261 Q CB -0.373 28.343 28.738 -0.037 0.000 0.915 261 Q HN 0.358 nan 8.270 nan 0.000 0.440 262 N N 0.000 118.582 118.700 -0.196 0.000 2.453 262 N HA 0.130 4.868 4.740 -0.004 0.000 0.270 262 N C -0.787 174.474 175.510 -0.414 0.000 1.195 262 N CA 0.098 52.943 53.050 -0.342 0.000 0.902 262 N CB 0.471 38.989 38.487 0.051 0.000 1.186 262 N HN 0.252 nan 8.380 nan 0.000 0.510 263 M N 0.849 120.166 119.600 -0.472 0.000 2.129 263 M HA 0.368 4.845 4.480 -0.004 0.000 0.348 263 M C -1.417 174.595 176.300 -0.479 0.000 1.116 263 M CA -0.581 54.509 55.300 -0.351 0.000 1.022 263 M CB 0.504 32.941 32.600 -0.272 0.000 1.599 263 M HN -0.139 nan 8.290 nan 0.000 0.449 264 F N 3.570 123.433 119.950 -0.147 0.000 2.361 264 F HA 0.377 4.902 4.527 -0.003 0.000 0.364 264 F C 0.178 175.920 175.800 -0.097 0.000 1.120 264 F CA -0.572 57.360 58.000 -0.114 0.000 1.102 264 F CB 0.823 39.747 39.000 -0.126 0.000 1.183 264 F HN 0.535 nan 8.300 nan 0.000 0.476 265 E N 3.770 123.930 120.200 -0.067 0.000 2.313 265 E HA 0.541 4.889 4.350 -0.004 0.000 0.272 265 E C -0.713 175.551 176.600 -0.561 0.000 1.038 265 E CA -0.464 55.736 56.400 -0.332 0.000 0.863 265 E CB 1.303 30.757 29.700 -0.410 0.000 1.060 265 E HN 0.521 nan 8.360 nan 0.000 0.402 266 F N -1.221 118.139 119.950 -0.983 0.000 2.790 266 F HA 0.701 5.226 4.527 -0.003 0.000 0.337 266 F C -1.035 173.962 175.800 -1.338 0.000 1.163 266 F CA -1.158 56.010 58.000 -1.386 0.000 0.997 266 F CB 1.225 39.911 39.000 -0.523 0.000 1.437 266 F HN 0.303 nan 8.300 nan 0.000 0.512 267 W N 0.820 121.881 121.300 -0.397 0.000 2.902 267 W HA 0.206 4.864 4.660 -0.004 0.000 0.346 267 W C 0.051 176.213 176.519 -0.595 0.000 1.139 267 W CA -0.331 56.580 57.345 -0.724 0.000 1.139 267 W CB 1.376 30.010 29.460 -1.376 0.000 1.439 267 W HN 0.725 nan 8.180 nan 0.000 0.558 268 D N -0.800 119.454 120.400 -0.243 0.000 2.310 268 D HA -0.195 4.443 4.640 -0.004 0.000 0.212 268 D C 1.430 177.771 176.300 0.068 0.000 0.965 268 D CA 1.102 55.064 54.000 -0.063 0.000 0.879 268 D CB -0.521 40.288 40.800 0.015 0.000 0.921 268 D HN 0.510 nan 8.370 nan 0.000 0.510 269 W N 0.492 121.918 121.300 0.209 0.000 3.345 269 W HA 0.372 5.030 4.660 -0.004 0.000 0.282 269 W C -0.655 175.981 176.519 0.195 0.000 1.302 269 W CA -0.644 56.784 57.345 0.139 0.000 1.724 269 W CB -0.373 29.122 29.460 0.057 0.000 1.104 269 W HN -0.250 nan 8.180 nan 0.000 0.694 270 V N 2.586 122.677 119.914 0.294 0.000 2.318 270 V HA 0.454 4.572 4.120 -0.004 0.000 0.271 270 V C 0.952 177.255 176.094 0.349 0.000 1.030 270 V CA -0.623 61.909 62.300 0.386 0.000 0.844 270 V CB 0.342 32.386 31.823 0.370 0.000 1.015 270 V HN 0.133 nan 8.190 nan 0.000 0.460 271 G N 3.186 112.225 108.800 0.397 0.000 2.442 271 G HA2 0.398 4.356 3.960 -0.004 0.000 0.249 271 G HA3 0.398 4.356 3.960 -0.004 0.000 0.249 271 G C 1.121 176.190 174.900 0.283 0.000 1.263 271 G CA 0.199 45.524 45.100 0.375 0.000 0.846 271 G HN 0.868 nan 8.290 nan 0.000 0.555 272 G N 1.778 110.678 108.800 0.166 0.000 2.476 272 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.218 272 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.218 272 G C 1.668 176.546 174.900 -0.036 0.000 1.164 272 G CA 0.942 46.077 45.100 0.058 0.000 0.768 272 G HN 0.788 nan 8.290 nan 0.000 0.560 273 R N -0.847 119.586 120.500 -0.111 0.000 2.323 273 R HA 0.133 4.471 4.340 -0.004 0.000 0.198 273 R C 0.324 176.302 176.300 -0.536 0.000 0.988 273 R CA 0.530 56.398 56.100 -0.386 0.000 1.041 273 R CB -0.301 29.688 30.300 -0.518 0.000 0.926 273 R HN 0.471 nan 8.270 nan 0.000 0.476 274 Y N 0.438 120.753 120.300 0.024 0.000 2.715 274 Y HA 0.193 4.741 4.550 -0.004 0.000 0.255 274 Y C 1.231 177.272 175.900 0.236 0.000 1.139 274 Y CA -0.369 57.787 58.100 0.094 0.000 1.151 274 Y CB 1.278 39.666 38.460 -0.119 0.000 1.201 274 Y HN 0.203 nan 8.280 nan 0.000 0.556 275 S N -0.782 115.011 115.700 0.155 0.000 2.523 275 S HA -0.022 4.446 4.470 -0.004 0.000 0.217 275 S C 1.618 176.165 174.600 -0.089 0.000 0.996 275 S CA 0.040 58.269 58.200 0.047 0.000 0.921 275 S CB -0.483 62.634 63.200 -0.137 0.000 0.829 275 S HN 0.438 nan 8.310 nan 0.000 0.495 276 L N -1.262 119.806 121.223 -0.258 0.000 2.265 276 L HA 0.274 4.611 4.340 -0.004 0.000 0.215 276 L C 1.790 178.512 176.870 -0.247 0.000 1.117 276 L CA 0.979 55.595 54.840 -0.374 0.000 0.782 276 L CB -1.547 40.158 42.059 -0.590 0.000 0.914 276 L HN 0.373 nan 8.230 nan 0.000 0.441 277 W N 0.789 122.162 121.300 0.121 0.000 2.800 277 W HA 0.208 4.865 4.660 -0.004 0.000 0.249 277 W C 1.814 178.489 176.519 0.259 0.000 1.294 277 W CA 0.352 57.781 57.345 0.140 0.000 1.402 277 W CB -0.693 28.829 29.460 0.104 0.000 1.126 277 W HN 0.367 nan 8.180 nan 0.000 0.652 278 S N 0.257 116.167 115.700 0.350 0.000 2.590 278 S HA 0.655 5.123 4.470 -0.004 0.000 0.282 278 S C 1.653 176.344 174.600 0.151 0.000 1.136 278 S CA -0.114 58.251 58.200 0.275 0.000 1.030 278 S CB 0.537 63.800 63.200 0.103 0.000 1.195 278 S HN 0.029 nan 8.310 nan 0.000 0.506 279 A N 0.333 123.187 122.820 0.058 0.000 2.042 279 A HA -0.070 4.248 4.320 -0.004 0.000 0.222 279 A C 2.060 179.534 177.584 -0.183 0.000 1.167 279 A CA 1.525 53.547 52.037 -0.024 0.000 0.649 279 A CB -1.204 17.857 19.000 0.100 0.000 0.809 279 A HN 0.725 nan 8.150 nan 0.000 0.457 280 I N -0.140 120.241 120.570 -0.315 0.000 2.423 280 I HA -0.197 3.970 4.170 -0.004 0.000 0.254 280 I C 2.294 178.293 176.117 -0.197 0.000 1.151 280 I CA 1.477 62.593 61.300 -0.307 0.000 1.421 280 I CB -1.634 36.109 38.000 -0.428 0.000 1.079 280 I HN 0.383 nan 8.210 nan 0.000 0.431 281 G N 0.227 108.934 108.800 -0.154 0.000 3.124 281 G HA2 -0.024 3.933 3.960 -0.004 0.000 0.212 281 G HA3 -0.024 3.933 3.960 -0.004 0.000 0.212 281 G C 1.548 176.205 174.900 -0.404 0.000 1.181 281 G CA -0.184 44.816 45.100 -0.166 0.000 0.803 281 G HN 0.257 nan 8.290 nan 0.000 0.529 282 L N 1.968 122.968 121.223 -0.371 0.000 2.042 282 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 282 L C 3.042 179.738 176.870 -0.290 0.000 1.076 282 L CA 2.598 57.185 54.840 -0.420 0.000 0.749 282 L CB -0.571 41.172 42.059 -0.527 0.000 0.893 282 L HN 0.313 nan 8.230 nan 0.000 0.432 283 S N -1.029 114.552 115.700 -0.198 0.000 2.399 283 S HA -0.186 4.281 4.470 -0.004 0.000 0.231 283 S C 2.031 176.604 174.600 -0.045 0.000 1.022 283 S CA 1.462 59.588 58.200 -0.123 0.000 0.983 283 S CB -1.012 62.118 63.200 -0.116 0.000 0.803 283 S HN 0.528 nan 8.310 nan 0.000 0.480 284 I N 2.458 122.993 120.570 -0.058 0.000 2.142 284 I HA -0.144 4.023 4.170 -0.004 0.000 0.240 284 I C 3.120 179.233 176.117 -0.006 0.000 1.078 284 I CA 1.266 62.576 61.300 0.015 0.000 1.343 284 I CB -0.760 37.271 38.000 0.052 0.000 1.046 284 I HN 0.414 nan 8.210 nan 0.000 0.405 285 A N 0.818 123.495 122.820 -0.238 0.000 1.933 285 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 285 A C 2.313 179.898 177.584 0.000 0.000 1.175 285 A CA 1.446 53.389 52.037 -0.158 0.000 0.628 285 A CB -0.868 17.916 19.000 -0.359 0.000 0.814 285 A HN 0.384 nan 8.150 nan 0.000 0.444 286 L N -1.811 119.392 121.223 -0.033 0.000 2.046 286 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 286 L C 2.664 179.569 176.870 0.058 0.000 1.077 286 L CA 1.732 56.567 54.840 -0.009 0.000 0.747 286 L CB -0.515 41.512 42.059 -0.053 0.000 0.896 286 L HN 0.574 nan 8.230 nan 0.000 0.432 287 H N -0.353 118.701 119.070 -0.028 0.000 2.333 287 H HA -0.087 4.467 4.556 -0.004 0.000 0.302 287 H C 1.807 177.162 175.328 0.046 0.000 1.075 287 H CA 1.902 57.949 56.048 -0.003 0.000 1.348 287 H CB 0.169 29.933 29.762 0.004 0.000 1.393 287 H HN 0.170 nan 8.280 nan 0.000 0.509 288 V N -2.922 117.036 119.914 0.072 0.000 3.621 288 V HA 0.487 4.605 4.120 -0.004 0.000 0.285 288 V C 0.877 177.108 176.094 0.228 0.000 1.346 288 V CA 0.430 62.792 62.300 0.105 0.000 1.104 288 V CB -0.312 31.587 31.823 0.127 0.000 0.913 288 V HN 0.685 nan 8.190 nan 0.000 0.432 289 G N -0.099 108.787 108.800 0.144 0.000 2.692 289 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.686 289 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.686 289 G C -0.409 174.600 174.900 0.182 0.000 1.243 289 G CA -0.035 45.145 45.100 0.133 0.000 0.782 289 G HN 0.363 nan 8.290 nan 0.000 0.625 290 F N 0.849 120.834 119.950 0.058 0.000 2.234 290 F HA 0.016 4.541 4.527 -0.003 0.000 0.299 290 F C 2.288 178.174 175.800 0.142 0.000 1.087 290 F CA 2.306 60.379 58.000 0.123 0.000 1.340 290 F CB 0.078 39.135 39.000 0.095 0.000 1.031 290 F HN 0.529 nan 8.300 nan 0.000 0.500 291 D N -0.694 119.762 120.400 0.094 0.000 2.104 291 D HA -0.212 4.425 4.640 -0.004 0.000 0.194 291 D C 2.067 178.313 176.300 -0.090 0.000 0.994 291 D CA 1.902 55.877 54.000 -0.041 0.000 0.830 291 D CB -0.616 40.108 40.800 -0.127 0.000 0.959 291 D HN 0.464 nan 8.370 nan 0.000 0.452 292 H N -1.433 117.636 119.070 -0.002 0.000 2.423 292 H HA -0.058 4.496 4.556 -0.003 0.000 0.297 292 H C 1.762 177.057 175.328 -0.056 0.000 1.075 292 H CA 0.651 56.666 56.048 -0.054 0.000 1.342 292 H CB -0.033 29.700 29.762 -0.049 0.000 1.395 292 H HN 0.066 nan 8.280 nan 0.000 0.530 293 F N 1.931 121.824 119.950 -0.096 0.000 2.134 293 F HA -0.165 4.359 4.527 -0.004 0.000 0.299 293 F C 2.063 177.718 175.800 -0.242 0.000 1.097 293 F CA 1.442 59.323 58.000 -0.199 0.000 1.264 293 F CB -0.087 38.729 39.000 -0.306 0.000 1.001 293 F HN 0.109 nan 8.300 nan 0.000 0.479 294 E N -0.392 119.596 120.200 -0.354 0.000 2.110 294 E HA -0.266 4.081 4.350 -0.004 0.000 0.193 294 E C 2.143 178.641 176.600 -0.170 0.000 0.988 294 E CA 1.429 57.643 56.400 -0.311 0.000 0.804 294 E CB -0.238 29.340 29.700 -0.203 0.000 0.745 294 E HN 0.607 nan 8.360 nan 0.000 0.458 295 Q N 0.389 120.132 119.800 -0.094 0.000 2.084 295 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 295 Q C 2.326 178.298 176.000 -0.046 0.000 0.978 295 Q CA 0.914 56.714 55.803 -0.005 0.000 0.844 295 Q CB -0.132 28.622 28.738 0.027 0.000 0.898 295 Q HN 0.188 nan 8.270 nan 0.000 0.426 296 L N 0.654 121.804 121.223 -0.122 0.000 2.012 296 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 296 L C 1.947 178.778 176.870 -0.065 0.000 1.073 296 L CA 1.652 56.423 54.840 -0.115 0.000 0.748 296 L CB -0.362 41.602 42.059 -0.158 0.000 0.891 296 L HN 0.211 nan 8.230 nan 0.000 0.431 297 L N -1.205 119.905 121.223 -0.188 0.000 2.042 297 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 297 L C 2.504 179.310 176.870 -0.107 0.000 1.076 297 L CA 1.495 56.258 54.840 -0.128 0.000 0.749 297 L CB -0.761 41.160 42.059 -0.230 0.000 0.893 297 L HN 0.263 nan 8.230 nan 0.000 0.432 298 S N 0.011 115.662 115.700 -0.082 0.000 2.382 298 S HA -0.116 4.352 4.470 -0.004 0.000 0.228 298 S C 2.017 176.495 174.600 -0.204 0.000 1.027 298 S CA 1.158 59.373 58.200 0.024 0.000 0.991 298 S CB -0.525 62.783 63.200 0.179 0.000 0.823 298 S HN 0.618 nan 8.310 nan 0.000 0.469 299 G N 1.423 109.792 108.800 -0.719 0.000 2.418 299 G HA2 -0.052 3.906 3.960 -0.004 0.000 0.217 299 G HA3 -0.052 3.906 3.960 -0.004 0.000 0.217 299 G C 1.579 176.216 174.900 -0.438 0.000 1.158 299 G CA 0.853 45.159 45.100 -1.323 0.000 0.771 299 G HN 0.568 nan 8.290 nan 0.000 0.545 300 A N 0.445 123.111 122.820 -0.257 0.000 1.908 300 A HA -0.147 4.171 4.320 -0.004 0.000 0.218 300 A C 2.128 179.655 177.584 -0.094 0.000 1.181 300 A CA 2.190 54.076 52.037 -0.251 0.000 0.627 300 A CB -0.823 17.742 19.000 -0.725 0.000 0.818 300 A HN 0.521 nan 8.150 nan 0.000 0.445 301 H N -2.314 116.676 119.070 -0.133 0.000 2.353 301 H HA -0.198 4.356 4.556 -0.004 0.000 0.300 301 H C 1.741 177.115 175.328 0.077 0.000 1.090 301 H CA 2.058 58.092 56.048 -0.023 0.000 1.327 301 H CB -0.456 29.304 29.762 -0.003 0.000 1.383 301 H HN 0.685 nan 8.280 nan 0.000 0.508 302 W N 0.176 121.428 121.300 -0.080 0.000 2.335 302 W HA -0.281 4.377 4.660 -0.004 0.000 0.311 302 W C 2.361 178.873 176.519 -0.012 0.000 1.213 302 W CA 2.039 59.366 57.345 -0.030 0.000 1.274 302 W CB -0.321 29.201 29.460 0.103 0.000 1.148 302 W HN 0.297 nan 8.180 nan 0.000 0.498 303 M N 0.936 120.738 119.600 0.338 0.000 2.175 303 M HA -0.164 4.313 4.480 -0.004 0.000 0.264 303 M C 1.406 177.834 176.300 0.214 0.000 1.063 303 M CA 2.025 57.507 55.300 0.303 0.000 1.119 303 M CB -0.843 31.933 32.600 0.293 0.000 1.377 303 M HN -0.122 nan 8.290 nan 0.000 0.415 304 D N -0.276 120.231 120.400 0.178 0.000 2.104 304 D HA -0.189 4.448 4.640 -0.004 0.000 0.194 304 D C 2.005 178.324 176.300 0.032 0.000 0.994 304 D CA 1.211 55.385 54.000 0.290 0.000 0.830 304 D CB -0.327 40.627 40.800 0.257 0.000 0.959 304 D HN 0.430 nan 8.370 nan 0.000 0.452 305 Q N -0.182 119.471 119.800 -0.245 0.000 2.079 305 Q HA -0.142 4.196 4.340 -0.004 0.000 0.200 305 Q C 2.145 177.898 176.000 -0.411 0.000 0.974 305 Q CA 0.812 56.376 55.803 -0.399 0.000 0.840 305 Q CB -0.614 27.814 28.738 -0.516 0.000 0.898 305 Q HN 0.612 nan 8.270 nan 0.000 0.430 306 H N -0.113 118.626 119.070 -0.551 0.000 2.319 306 H HA -0.172 4.382 4.556 -0.004 0.000 0.299 306 H C 1.905 177.120 175.328 -0.188 0.000 1.092 306 H CA 1.600 57.373 56.048 -0.459 0.000 1.302 306 H CB -0.217 29.244 29.762 -0.501 0.000 1.373 306 H HN 0.177 nan 8.280 nan 0.000 0.497 307 F N 1.195 120.999 119.950 -0.244 0.000 2.134 307 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 307 F C 2.438 177.973 175.800 -0.441 0.000 1.097 307 F CA 1.161 58.990 58.000 -0.284 0.000 1.264 307 F CB -0.846 38.009 39.000 -0.242 0.000 1.001 307 F HN 0.209 nan 8.300 nan 0.000 0.479 308 L N 0.427 121.243 121.223 -0.680 0.000 2.109 308 L HA -0.109 4.229 4.340 -0.004 0.000 0.207 308 L C 2.078 178.569 176.870 -0.632 0.000 1.086 308 L CA 1.902 56.188 54.840 -0.924 0.000 0.760 308 L CB -0.657 40.775 42.059 -1.044 0.000 0.910 308 L HN 0.043 nan 8.230 nan 0.000 0.437 309 K N -1.825 118.276 120.400 -0.498 0.000 2.334 309 K HA 0.153 4.470 4.320 -0.004 0.000 0.195 309 K C 0.180 176.574 176.600 -0.344 0.000 1.045 309 K CA 0.187 56.244 56.287 -0.384 0.000 1.004 309 K CB 0.288 32.590 32.500 -0.330 0.000 0.837 309 K HN 0.199 nan 8.250 nan 0.000 0.510 310 T N 3.578 117.888 114.554 -0.406 0.000 2.817 310 T HA 0.219 4.567 4.350 -0.004 0.000 0.293 310 T C -2.584 171.955 174.700 -0.269 0.000 0.964 310 T CA -1.614 60.272 62.100 -0.356 0.000 1.085 310 T CB 1.302 69.835 68.868 -0.559 0.000 0.921 310 T HN -0.133 nan 8.240 nan 0.000 0.502 311 P HA 0.074 nan 4.420 nan 0.000 0.264 311 P C 1.065 178.284 177.300 -0.136 0.000 1.183 311 P CA -0.026 62.982 63.100 -0.153 0.000 0.763 311 P CB 0.434 32.062 31.700 -0.119 0.000 0.807 312 L N 2.577 123.728 121.223 -0.120 0.000 2.081 312 L HA -0.221 4.116 4.340 -0.004 0.000 0.212 312 L C 2.260 179.080 176.870 -0.084 0.000 1.080 312 L CA 1.676 56.461 54.840 -0.092 0.000 0.754 312 L CB -0.813 41.198 42.059 -0.080 0.000 0.893 312 L HN 0.552 nan 8.230 nan 0.000 0.433 313 E N 2.003 122.148 120.200 -0.091 0.000 2.338 313 E HA -0.219 4.129 4.350 -0.004 0.000 0.197 313 E C 0.960 177.517 176.600 -0.072 0.000 1.007 313 E CA 1.096 57.440 56.400 -0.093 0.000 0.849 313 E CB -0.109 29.533 29.700 -0.097 0.000 0.774 313 E HN 0.655 nan 8.360 nan 0.000 0.506 314 K N 0.316 120.685 120.400 -0.052 0.000 2.706 314 K HA 0.231 4.548 4.320 -0.004 0.000 0.203 314 K C 0.049 176.676 176.600 0.044 0.000 1.102 314 K CA -0.544 55.745 56.287 0.004 0.000 1.058 314 K CB 0.036 32.542 32.500 0.009 0.000 0.779 314 K HN -0.180 nan 8.250 nan 0.000 0.483 315 N N 1.683 120.385 118.700 0.003 0.000 2.457 315 N HA 0.211 4.948 4.740 -0.004 0.000 0.250 315 N C 0.661 176.277 175.510 0.178 0.000 0.982 315 N CA 0.146 53.213 53.050 0.028 0.000 0.941 315 N CB 1.717 40.176 38.487 -0.047 0.000 1.120 315 N HN 0.262 nan 8.380 nan 0.000 0.505 316 A N 6.865 129.952 122.820 0.445 0.000 1.859 316 A HA -0.080 4.237 4.320 -0.004 0.000 0.217 316 A C -0.577 177.050 177.584 0.071 0.000 1.198 316 A CA 1.420 53.580 52.037 0.205 0.000 0.629 316 A CB -1.334 17.750 19.000 0.141 0.000 0.830 316 A HN 0.643 nan 8.150 nan 0.000 0.446 317 P HA -0.085 nan 4.420 nan 0.000 0.218 317 P C 1.615 178.900 177.300 -0.025 0.000 1.149 317 P CA 1.465 64.541 63.100 -0.040 0.000 0.817 317 P CB -0.276 31.344 31.700 -0.134 0.000 0.785 318 V N 0.412 120.359 119.914 0.055 0.000 2.307 318 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 318 V C 2.803 178.866 176.094 -0.051 0.000 1.045 318 V CA 1.568 63.894 62.300 0.044 0.000 1.024 318 V CB -1.257 30.619 31.823 0.088 0.000 0.651 318 V HN 0.011 nan 8.190 nan 0.000 0.449 319 L N -0.739 120.425 121.223 -0.099 0.000 2.046 319 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 319 L C 2.441 179.202 176.870 -0.181 0.000 1.077 319 L CA 1.458 56.164 54.840 -0.223 0.000 0.747 319 L CB -0.583 41.222 42.059 -0.425 0.000 0.896 319 L HN 0.302 nan 8.230 nan 0.000 0.432 320 L N -0.284 120.869 121.223 -0.117 0.000 2.046 320 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 320 L C 2.916 179.770 176.870 -0.027 0.000 1.077 320 L CA 1.195 56.006 54.840 -0.048 0.000 0.747 320 L CB -0.759 41.253 42.059 -0.079 0.000 0.896 320 L HN 0.251 nan 8.230 nan 0.000 0.432 321 A N 0.153 122.936 122.820 -0.060 0.000 1.902 321 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 321 A C 2.253 179.792 177.584 -0.075 0.000 1.181 321 A CA 1.479 53.469 52.037 -0.079 0.000 0.623 321 A CB -0.683 18.258 19.000 -0.098 0.000 0.818 321 A HN 0.358 nan 8.150 nan 0.000 0.443 322 L N -0.798 120.381 121.223 -0.073 0.000 2.056 322 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 322 L C 2.544 179.412 176.870 -0.002 0.000 1.078 322 L CA 0.913 55.717 54.840 -0.060 0.000 0.749 322 L CB -0.524 41.475 42.059 -0.100 0.000 0.901 322 L HN 0.365 nan 8.230 nan 0.000 0.433 323 L N -0.469 120.755 121.223 0.001 0.000 2.046 323 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 323 L C 2.685 179.656 176.870 0.169 0.000 1.077 323 L CA 1.429 56.306 54.840 0.061 0.000 0.747 323 L CB -1.160 40.991 42.059 0.154 0.000 0.896 323 L HN 0.306 nan 8.230 nan 0.000 0.432 324 G N 0.334 109.259 108.800 0.207 0.000 2.446 324 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.217 324 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.217 324 G C 1.528 176.599 174.900 0.285 0.000 1.168 324 G CA 0.581 45.846 45.100 0.275 0.000 0.771 324 G HN 0.167 nan 8.290 nan 0.000 0.551 325 I N -0.115 120.561 120.570 0.176 0.000 2.208 325 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 325 I C 2.437 178.748 176.117 0.323 0.000 1.097 325 I CA 0.953 62.387 61.300 0.224 0.000 1.363 325 I CB -1.112 36.931 38.000 0.071 0.000 1.051 325 I HN 0.484 nan 8.210 nan 0.000 0.413 326 W N 1.399 122.714 121.300 0.025 0.000 2.318 326 W HA -0.316 4.341 4.660 -0.005 0.000 0.313 326 W C 2.532 179.119 176.519 0.114 0.000 1.221 326 W CA 1.507 58.837 57.345 -0.025 0.000 1.266 326 W CB -0.424 28.903 29.460 -0.222 0.000 1.150 326 W HN 0.099 nan 8.180 nan 0.000 0.496 327 Y N 0.267 120.762 120.300 0.325 0.000 2.314 327 Y HA -0.115 4.435 4.550 -0.001 0.000 0.293 327 Y C 2.432 178.452 175.900 0.199 0.000 1.129 327 Y CA 1.332 59.556 58.100 0.208 0.000 1.201 327 Y CB -1.100 37.477 38.460 0.196 0.000 0.999 327 Y HN -0.090 nan 8.280 nan 0.000 0.541 328 I N -0.228 120.570 120.570 0.379 0.000 2.235 328 I HA -0.241 3.926 4.170 -0.004 0.000 0.241 328 I C 1.335 177.602 176.117 0.251 0.000 1.085 328 I CA 1.532 63.025 61.300 0.322 0.000 1.378 328 I CB -0.257 37.995 38.000 0.420 0.000 1.076 328 I HN 0.139 nan 8.210 nan 0.000 0.415 329 N N -1.073 117.799 118.700 0.287 0.000 2.392 329 N HA 0.004 4.742 4.740 -0.004 0.000 0.177 329 N C 1.410 176.989 175.510 0.114 0.000 1.066 329 N CA 0.425 53.649 53.050 0.291 0.000 0.895 329 N CB 0.281 39.061 38.487 0.488 0.000 0.988 329 N HN 0.304 nan 8.380 nan 0.000 0.457 330 C N -1.303 117.919 119.300 -0.129 0.000 2.406 330 C HA 0.214 4.671 4.460 -0.004 0.000 0.343 330 C C 1.816 176.273 174.990 -0.888 0.000 1.397 330 C CA -0.181 58.425 59.018 -0.688 0.000 2.069 330 C CB -0.799 26.279 27.740 -1.104 0.000 2.374 330 C HN 0.416 nan 8.230 nan 0.000 0.545 331 Y N 1.180 121.206 120.300 -0.458 0.000 2.490 331 Y HA 0.258 4.807 4.550 -0.002 0.000 0.285 331 Y C 2.123 178.013 175.900 -0.016 0.000 1.117 331 Y CA 1.248 59.263 58.100 -0.143 0.000 1.262 331 Y CB -0.227 38.252 38.460 0.031 0.000 1.043 331 Y HN 0.426 nan 8.280 nan 0.000 0.553 332 G N -0.202 108.682 108.800 0.139 0.000 2.160 332 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.244 332 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.244 332 G C -0.227 174.756 174.900 0.139 0.000 1.022 332 G CA -0.097 45.075 45.100 0.121 0.000 0.741 332 G HN 0.284 nan 8.290 nan 0.000 0.508 333 C N 0.660 120.071 119.300 0.184 0.000 2.627 333 C HA 0.318 4.775 4.460 -0.004 0.000 0.404 333 C C 1.853 176.933 174.990 0.150 0.000 1.340 333 C CA -0.080 59.032 59.018 0.157 0.000 1.758 333 C CB 0.338 28.177 27.740 0.165 0.000 2.501 333 C HN 0.631 nan 8.230 nan 0.000 0.588 334 E N 0.700 120.966 120.200 0.110 0.000 2.208 334 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 334 E C 1.166 177.848 176.600 0.136 0.000 0.988 334 E CA 1.002 57.458 56.400 0.092 0.000 0.828 334 E CB 0.262 29.987 29.700 0.041 0.000 0.763 334 E HN 0.897 nan 8.360 nan 0.000 0.478 335 T N -2.219 112.446 114.554 0.186 0.000 2.930 335 T HA 0.434 4.782 4.350 -0.004 0.000 0.290 335 T C -1.039 173.866 174.700 0.342 0.000 1.052 335 T CA -0.900 61.375 62.100 0.291 0.000 1.017 335 T CB 2.138 71.234 68.868 0.380 0.000 1.137 335 T HN 0.054 nan 8.240 nan 0.000 0.511 336 H N -0.090 119.121 119.070 0.234 0.000 2.934 336 H HA 0.653 5.208 4.556 -0.001 0.000 0.340 336 H C -0.849 174.412 175.328 -0.111 0.000 1.008 336 H CA -0.246 55.860 56.048 0.098 0.000 1.317 336 H CB 1.240 31.079 29.762 0.128 0.000 1.670 336 H HN 1.064 nan 8.280 nan 0.000 0.516 337 A N 5.774 128.199 122.820 -0.659 0.000 2.290 337 A HA 0.539 4.857 4.320 -0.004 0.000 0.310 337 A C -0.941 176.274 177.584 -0.615 0.000 1.202 337 A CA -0.714 50.763 52.037 -0.934 0.000 0.837 337 A CB 0.393 18.693 19.000 -1.167 0.000 1.139 337 A HN 0.701 nan 8.150 nan 0.000 0.509 338 L N 3.322 124.308 121.223 -0.395 0.000 2.280 338 L HA 0.420 4.758 4.340 -0.004 0.000 0.287 338 L C -0.853 175.956 176.870 -0.102 0.000 1.023 338 L CA -0.102 54.664 54.840 -0.124 0.000 0.819 338 L CB 1.062 43.151 42.059 0.049 0.000 1.212 338 L HN 0.607 nan 8.230 nan 0.000 0.420 339 L N 5.916 127.081 121.223 -0.098 0.000 2.457 339 L HA 0.377 4.715 4.340 -0.004 0.000 0.252 339 L C -2.330 174.635 176.870 0.157 0.000 1.132 339 L CA -1.605 53.188 54.840 -0.078 0.000 0.938 339 L CB 1.084 42.893 42.059 -0.416 0.000 1.246 339 L HN 0.336 nan 8.230 nan 0.000 0.476 340 P HA 0.054 nan 4.420 nan 0.000 0.282 340 P C -0.889 176.592 177.300 0.301 0.000 1.262 340 P CA -0.161 63.103 63.100 0.274 0.000 0.773 340 P CB 0.615 32.404 31.700 0.148 0.000 0.879 341 Y N 2.563 122.982 120.300 0.198 0.000 2.735 341 Y HA 0.270 4.813 4.550 -0.012 0.000 0.354 341 Y C 0.635 176.609 175.900 0.123 0.000 1.288 341 Y CA 0.294 58.500 58.100 0.177 0.000 1.836 341 Y CB -0.223 38.398 38.460 0.267 0.000 1.920 341 Y HN 0.345 nan 8.280 nan 0.000 0.438 342 D N 0.842 121.343 120.400 0.168 0.000 2.484 342 D HA -0.004 4.634 4.640 -0.004 0.000 0.206 342 D C 0.314 176.684 176.300 0.116 0.000 1.322 342 D CA -0.128 53.967 54.000 0.159 0.000 0.913 342 D CB 1.382 42.312 40.800 0.217 0.000 1.559 342 D HN 0.199 nan 8.370 nan 0.000 0.565 343 Q N 2.420 122.234 119.800 0.023 0.000 2.124 343 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 343 Q C 1.245 177.297 176.000 0.086 0.000 0.977 343 Q CA 1.701 57.484 55.803 -0.033 0.000 0.850 343 Q CB -0.191 28.428 28.738 -0.197 0.000 0.901 343 Q HN 0.684 nan 8.270 nan 0.000 0.429 344 Y N -1.025 119.364 120.300 0.149 0.000 2.274 344 Y HA -0.144 4.405 4.550 -0.002 0.000 0.290 344 Y C 1.503 177.529 175.900 0.209 0.000 1.145 344 Y CA 0.596 58.808 58.100 0.186 0.000 1.203 344 Y CB 0.028 38.574 38.460 0.144 0.000 0.984 344 Y HN 0.118 nan 8.280 nan 0.000 0.533 345 M N 0.315 120.104 119.600 0.314 0.000 2.608 345 M HA -0.008 4.469 4.480 -0.004 0.000 0.224 345 M C 1.204 177.637 176.300 0.221 0.000 1.204 345 M CA 0.294 55.723 55.300 0.215 0.000 0.984 345 M CB -0.448 32.218 32.600 0.109 0.000 1.691 345 M HN 0.458 nan 8.290 nan 0.000 0.469 346 H N -1.346 117.804 119.070 0.133 0.000 2.543 346 H HA 0.030 4.584 4.556 -0.004 0.000 0.286 346 H C 1.456 176.850 175.328 0.110 0.000 1.037 346 H CA 0.827 56.937 56.048 0.105 0.000 1.250 346 H CB 0.093 29.892 29.762 0.062 0.000 1.373 346 H HN 0.104 nan 8.280 nan 0.000 0.580 347 R N -0.442 119.876 120.500 -0.304 0.000 2.432 347 R HA 0.105 4.442 4.340 -0.004 0.000 0.260 347 R C 0.769 177.060 176.300 -0.015 0.000 0.935 347 R CA -0.252 55.715 56.100 -0.222 0.000 1.080 347 R CB -0.829 29.239 30.300 -0.385 0.000 1.155 347 R HN 0.359 nan 8.270 nan 0.000 0.531 348 F N 1.699 121.619 119.950 -0.049 0.000 2.102 348 F HA -0.137 4.388 4.527 -0.004 0.000 0.298 348 F C 2.103 177.975 175.800 0.120 0.000 1.105 348 F CA 1.663 59.687 58.000 0.040 0.000 1.239 348 F CB -0.026 39.028 39.000 0.091 0.000 0.991 348 F HN 0.098 nan 8.300 nan 0.000 0.474 349 A N 0.205 123.146 122.820 0.201 0.000 1.902 349 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 349 A C 2.383 179.982 177.584 0.025 0.000 1.181 349 A CA 1.753 53.850 52.037 0.100 0.000 0.623 349 A CB -1.554 17.509 19.000 0.104 0.000 0.818 349 A HN 0.467 nan 8.150 nan 0.000 0.443 350 A N -1.549 121.276 122.820 0.008 0.000 1.933 350 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 350 A C 2.123 179.638 177.584 -0.114 0.000 1.175 350 A CA 1.684 53.699 52.037 -0.038 0.000 0.628 350 A CB -0.801 18.174 19.000 -0.041 0.000 0.814 350 A HN 0.749 nan 8.150 nan 0.000 0.444 351 Y N -0.781 119.339 120.300 -0.300 0.000 2.145 351 Y HA -0.190 4.357 4.550 -0.005 0.000 0.286 351 Y C 1.764 177.316 175.900 -0.580 0.000 1.145 351 Y CA 1.928 59.731 58.100 -0.494 0.000 1.148 351 Y CB -0.398 37.654 38.460 -0.681 0.000 0.981 351 Y HN 0.282 nan 8.280 nan 0.000 0.507 352 F N 0.246 119.994 119.950 -0.336 0.000 2.780 352 F HA -0.081 4.444 4.527 -0.005 0.000 0.299 352 F C 2.255 177.899 175.800 -0.261 0.000 1.146 352 F CA 0.551 58.324 58.000 -0.377 0.000 1.428 352 F CB -0.157 38.602 39.000 -0.401 0.000 1.115 352 F HN 0.125 nan 8.300 nan 0.000 0.583 353 Q N 0.089 119.842 119.800 -0.079 0.000 2.061 353 Q HA -0.300 4.037 4.340 -0.004 0.000 0.204 353 Q C 2.204 178.125 176.000 -0.131 0.000 0.984 353 Q CA 1.926 57.694 55.803 -0.060 0.000 0.846 353 Q CB -0.284 28.428 28.738 -0.044 0.000 0.902 353 Q HN 0.518 nan 8.270 nan 0.000 0.421 354 Q N -0.272 119.372 119.800 -0.261 0.000 2.020 354 Q HA -0.125 4.213 4.340 -0.004 0.000 0.198 354 Q C 2.102 177.896 176.000 -0.343 0.000 0.974 354 Q CA 1.405 57.027 55.803 -0.301 0.000 0.829 354 Q CB -0.291 28.221 28.738 -0.376 0.000 0.894 354 Q HN 0.421 nan 8.270 nan 0.000 0.433 355 G N 0.868 109.353 108.800 -0.524 0.000 2.476 355 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.218 355 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.218 355 G C 1.226 176.062 174.900 -0.108 0.000 1.164 355 G CA 1.210 46.041 45.100 -0.447 0.000 0.768 355 G HN 0.412 nan 8.290 nan 0.000 0.560 356 D N 0.021 120.431 120.400 0.018 0.000 2.146 356 D HA 0.039 4.677 4.640 -0.004 0.000 0.209 356 D C 2.780 179.105 176.300 0.042 0.000 0.973 356 D CA 0.629 54.674 54.000 0.076 0.000 0.860 356 D CB -0.122 40.737 40.800 0.098 0.000 1.015 356 D HN 0.289 nan 8.370 nan 0.000 0.465 357 M N 0.298 119.903 119.600 0.008 0.000 2.200 357 M HA -0.047 4.431 4.480 -0.004 0.000 0.265 357 M C 2.148 178.439 176.300 -0.014 0.000 1.066 357 M CA 0.973 56.277 55.300 0.007 0.000 1.127 357 M CB -0.084 32.516 32.600 -0.000 0.000 1.379 357 M HN -0.007 nan 8.290 nan 0.000 0.420 358 E N -0.082 120.088 120.200 -0.050 0.000 2.208 358 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 358 E C 1.811 178.395 176.600 -0.027 0.000 0.988 358 E CA 0.941 57.311 56.400 -0.050 0.000 0.828 358 E CB 0.284 29.930 29.700 -0.090 0.000 0.763 358 E HN 0.367 nan 8.360 nan 0.000 0.478 359 S N 0.819 116.506 115.700 -0.021 0.000 2.345 359 S HA -0.034 4.434 4.470 -0.004 0.000 0.219 359 S C 1.318 175.927 174.600 0.014 0.000 1.031 359 S CA 0.992 59.187 58.200 -0.008 0.000 0.984 359 S CB -0.011 63.205 63.200 0.026 0.000 0.874 359 S HN 0.272 nan 8.310 nan 0.000 0.451 360 N N 0.514 119.254 118.700 0.067 0.000 2.187 360 N HA 0.181 4.918 4.740 -0.004 0.000 0.212 360 N C 0.411 175.951 175.510 0.050 0.000 1.152 360 N CA 0.033 53.161 53.050 0.130 0.000 0.872 360 N CB 0.494 39.172 38.487 0.318 0.000 1.025 360 N HN 0.295 nan 8.380 nan 0.000 0.514 361 G N 1.151 109.966 108.800 0.025 0.000 3.008 361 G HA2 0.143 4.101 3.960 -0.004 0.000 0.272 361 G HA3 0.143 4.101 3.960 -0.004 0.000 0.272 361 G C 0.187 175.104 174.900 0.029 0.000 0.764 361 G CA 0.035 45.132 45.100 -0.004 0.000 2.029 361 G HN -0.128 nan 8.290 nan 0.000 0.587 362 K N 0.407 120.828 120.400 0.034 0.000 2.480 362 K HA 0.335 4.653 4.320 -0.004 0.000 0.258 362 K C -0.504 176.184 176.600 0.147 0.000 0.990 362 K CA -0.963 55.396 56.287 0.120 0.000 0.857 362 K CB 2.020 34.583 32.500 0.105 0.000 1.384 362 K HN 0.446 nan 8.250 nan 0.000 0.446 363 Y N -1.405 118.872 120.300 -0.039 0.000 2.729 363 Y HA 0.409 4.957 4.550 -0.004 0.000 0.266 363 Y C -0.243 175.628 175.900 -0.049 0.000 1.064 363 Y CA -0.556 57.495 58.100 -0.082 0.000 1.251 363 Y CB 0.844 39.252 38.460 -0.087 0.000 1.379 363 Y HN 0.156 nan 8.280 nan 0.000 0.569 364 I N 3.383 123.762 120.570 -0.318 0.000 2.378 364 I HA 0.280 4.448 4.170 -0.004 0.000 0.291 364 I C 0.582 176.673 176.117 -0.043 0.000 0.992 364 I CA -0.634 60.492 61.300 -0.290 0.000 1.154 364 I CB 1.526 39.324 38.000 -0.337 0.000 1.315 364 I HN 0.321 nan 8.210 nan 0.000 0.448 365 T N 1.984 116.527 114.554 -0.019 0.000 2.824 365 T HA 0.247 4.595 4.350 -0.004 0.000 0.277 365 T C 1.160 175.910 174.700 0.084 0.000 0.975 365 T CA -0.521 61.620 62.100 0.069 0.000 0.966 365 T CB 1.493 70.391 68.868 0.050 0.000 1.054 365 T HN 0.647 nan 8.240 nan 0.000 0.533 366 K N 0.168 120.597 120.400 0.050 0.000 2.152 366 K HA -0.146 4.171 4.320 -0.004 0.000 0.206 366 K C 2.364 178.863 176.600 -0.169 0.000 1.048 366 K CA 1.712 57.869 56.287 -0.217 0.000 0.933 366 K CB -0.504 31.738 32.500 -0.429 0.000 0.721 366 K HN 0.726 nan 8.250 nan 0.000 0.447 367 S N -1.449 114.199 115.700 -0.086 0.000 2.522 367 S HA 0.060 4.527 4.470 -0.004 0.000 0.227 367 S C 1.419 175.991 174.600 -0.046 0.000 0.986 367 S CA 0.765 58.926 58.200 -0.065 0.000 0.929 367 S CB 0.156 63.330 63.200 -0.043 0.000 0.769 367 S HN 0.559 nan 8.310 nan 0.000 0.529 368 G N 0.541 109.319 108.800 -0.037 0.000 2.194 368 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.236 368 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.236 368 G C 0.242 175.100 174.900 -0.069 0.000 0.987 368 G CA -0.085 44.987 45.100 -0.046 0.000 0.635 368 G HN 1.284 nan 8.290 nan 0.000 0.520 369 A N 0.517 123.304 122.820 -0.055 0.000 2.425 369 A HA 0.665 4.983 4.320 -0.004 0.000 0.249 369 A C 0.842 178.370 177.584 -0.094 0.000 1.084 369 A CA 0.222 52.224 52.037 -0.057 0.000 0.781 369 A CB 0.319 19.302 19.000 -0.028 0.000 1.019 369 A HN 0.589 nan 8.150 nan 0.000 0.490 370 R N 1.423 121.862 120.500 -0.102 0.000 2.491 370 R HA 0.292 4.629 4.340 -0.004 0.000 0.283 370 R C 0.214 176.451 176.300 -0.104 0.000 1.072 370 R CA -0.040 55.984 56.100 -0.127 0.000 1.048 370 R CB 0.313 30.582 30.300 -0.051 0.000 0.983 370 R HN 0.756 nan 8.270 nan 0.000 0.450 371 V N 1.527 121.343 119.914 -0.163 0.000 2.872 371 V HA 0.034 4.152 4.120 -0.004 0.000 0.307 371 V C 0.332 176.272 176.094 -0.257 0.000 1.072 371 V CA -0.117 61.980 62.300 -0.339 0.000 1.148 371 V CB 1.074 32.497 31.823 -0.667 0.000 0.954 371 V HN 0.929 nan 8.190 nan 0.000 0.490 372 D N 1.558 121.821 120.400 -0.227 0.000 2.772 372 D HA 0.249 4.887 4.640 -0.004 0.000 0.272 372 D C -0.053 176.250 176.300 0.006 0.000 1.314 372 D CA 0.001 53.962 54.000 -0.064 0.000 0.835 372 D CB -0.515 40.303 40.800 0.030 0.000 1.080 372 D HN 1.055 nan 8.370 nan 0.000 0.482 373 H N -3.659 115.392 119.070 -0.031 0.000 2.990 373 H HA 0.502 5.056 4.556 -0.004 0.000 0.336 373 H C -0.673 174.581 175.328 -0.123 0.000 1.306 373 H CA -1.028 54.994 56.048 -0.044 0.000 1.118 373 H CB 0.416 30.144 29.762 -0.058 0.000 1.856 373 H HN -0.293 nan 8.280 nan 0.000 0.538 374 Q N 0.769 120.590 119.800 0.035 0.000 2.373 374 Q HA 0.292 4.629 4.340 -0.004 0.000 0.255 374 Q C 0.291 176.015 176.000 -0.460 0.000 0.980 374 Q CA 0.653 56.372 55.803 -0.139 0.000 0.882 374 Q CB 1.582 30.295 28.738 -0.041 0.000 1.249 374 Q HN 0.980 nan 8.270 nan 0.000 0.438 375 T N -2.427 111.707 114.554 -0.702 0.000 2.628 375 T HA 0.544 4.892 4.350 -0.004 0.000 0.223 375 T C 0.587 174.617 174.700 -1.118 0.000 0.959 375 T CA -0.248 60.959 62.100 -1.489 0.000 1.113 375 T CB -0.373 67.986 68.868 -0.850 0.000 2.140 375 T HN 0.578 nan 8.240 nan 0.000 0.516 376 G N 3.102 111.509 108.800 -0.655 0.000 2.391 376 G HA2 0.459 4.416 3.960 -0.004 0.000 0.234 376 G HA3 0.459 4.416 3.960 -0.004 0.000 0.234 376 G C -2.221 172.672 174.900 -0.011 0.000 1.284 376 G CA -0.675 44.369 45.100 -0.093 0.000 0.873 376 G HN 0.686 nan 8.290 nan 0.000 0.549 377 P HA 0.346 nan 4.420 nan 0.000 0.278 377 P C -0.195 177.181 177.300 0.126 0.000 1.266 377 P CA -0.724 62.458 63.100 0.137 0.000 0.807 377 P CB 1.376 33.212 31.700 0.226 0.000 1.094 378 I N 0.641 121.291 120.570 0.133 0.000 2.396 378 I HA 0.096 4.264 4.170 -0.004 0.000 0.289 378 I C 0.351 176.628 176.117 0.267 0.000 1.056 378 I CA -0.376 61.008 61.300 0.140 0.000 1.365 378 I CB 0.638 38.683 38.000 0.075 0.000 1.407 378 I HN -0.023 nan 8.210 nan 0.000 0.509 379 V N 7.530 127.582 119.914 0.231 0.000 2.481 379 V HA 0.478 4.596 4.120 -0.004 0.000 0.286 379 V C -0.297 175.980 176.094 0.305 0.000 1.042 379 V CA -0.263 62.188 62.300 0.251 0.000 0.928 379 V CB 1.185 33.103 31.823 0.158 0.000 0.986 379 V HN 0.831 nan 8.190 nan 0.000 0.462 380 W N 2.619 123.917 121.300 -0.004 0.000 2.959 380 W HA 0.816 5.470 4.660 -0.010 0.000 0.358 380 W C -0.317 176.165 176.519 -0.063 0.000 1.228 380 W CA -0.604 56.706 57.345 -0.058 0.000 1.183 380 W CB 1.213 30.601 29.460 -0.121 0.000 1.467 380 W HN 1.070 nan 8.180 nan 0.000 0.578 381 G N 0.801 109.574 108.800 -0.046 0.000 2.345 381 G HA2 0.347 4.305 3.960 -0.004 0.000 0.310 381 G HA3 0.347 4.305 3.960 -0.004 0.000 0.310 381 G C -2.009 172.951 174.900 0.100 0.000 1.476 381 G CA -0.899 44.075 45.100 -0.212 0.000 0.978 381 G HN 0.541 nan 8.290 nan 0.000 0.656 382 E N -0.225 120.130 120.200 0.258 0.000 2.393 382 E HA 0.566 4.914 4.350 -0.004 0.000 0.273 382 E C -2.630 174.072 176.600 0.171 0.000 0.918 382 E CA -1.519 55.044 56.400 0.272 0.000 0.773 382 E CB 2.599 32.543 29.700 0.407 0.000 1.275 382 E HN 0.280 nan 8.360 nan 0.000 0.451 383 P HA 0.103 nan 4.420 nan 0.000 0.268 383 P C -0.038 177.131 177.300 -0.218 0.000 1.205 383 P CA -0.032 63.059 63.100 -0.016 0.000 0.771 383 P CB 0.428 32.139 31.700 0.018 0.000 0.858 384 G N 0.714 109.171 108.800 -0.571 0.000 2.476 384 G HA2 0.328 4.285 3.960 -0.004 0.000 0.269 384 G HA3 0.328 4.285 3.960 -0.004 0.000 0.269 384 G C 0.937 175.404 174.900 -0.721 0.000 1.195 384 G CA -0.304 44.083 45.100 -1.188 0.000 0.843 384 G HN 0.521 nan 8.290 nan 0.000 0.545 385 T N -0.860 113.446 114.554 -0.414 0.000 3.129 385 T HA -0.035 4.313 4.350 -0.004 0.000 0.251 385 T C 1.697 176.244 174.700 -0.255 0.000 1.117 385 T CA 0.414 62.315 62.100 -0.333 0.000 1.034 385 T CB -0.161 68.689 68.868 -0.030 0.000 0.968 385 T HN 0.398 nan 8.240 nan 0.000 0.526 386 N N 2.303 120.866 118.700 -0.228 0.000 2.091 386 N HA -0.037 4.701 4.740 -0.004 0.000 0.193 386 N C 2.152 177.507 175.510 -0.258 0.000 1.021 386 N CA 1.657 54.612 53.050 -0.159 0.000 0.862 386 N CB -0.906 37.514 38.487 -0.110 0.000 1.018 386 N HN 0.573 nan 8.380 nan 0.000 0.429 387 G N 0.522 109.053 108.800 -0.448 0.000 2.450 387 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.220 387 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.220 387 G C 1.318 175.472 174.900 -1.243 0.000 1.130 387 G CA 0.678 45.227 45.100 -0.918 0.000 0.760 387 G HN 0.388 nan 8.290 nan 0.000 0.557 388 Q N -0.521 118.506 119.800 -1.289 0.000 2.234 388 Q HA -0.086 4.251 4.340 -0.004 0.000 0.206 388 Q C 1.555 177.177 176.000 -0.630 0.000 0.980 388 Q CA 1.077 56.200 55.803 -1.133 0.000 0.869 388 Q CB -0.091 28.193 28.738 -0.757 0.000 0.912 388 Q HN 0.656 nan 8.270 nan 0.000 0.436 389 H N -2.044 116.813 119.070 -0.355 0.000 2.520 389 H HA 0.389 4.953 4.556 0.015 0.000 0.284 389 H C 0.747 175.994 175.328 -0.135 0.000 1.037 389 H CA 0.453 56.393 56.048 -0.179 0.000 1.168 389 H CB 0.809 30.487 29.762 -0.140 0.000 1.497 389 H HN 0.248 nan 8.280 nan 0.000 0.547 390 A N 0.594 123.340 122.820 -0.124 0.000 2.008 390 A HA 0.139 4.457 4.320 -0.004 0.000 0.201 390 A C 1.032 178.690 177.584 0.122 0.000 1.794 390 A CA 0.055 52.092 52.037 -0.001 0.000 0.952 390 A CB -0.128 18.898 19.000 0.043 0.000 1.147 390 A HN 0.224 nan 8.150 nan 0.000 0.589 391 F N -3.811 116.284 119.950 0.242 0.000 2.856 391 F HA 0.470 5.003 4.527 0.010 0.000 0.338 391 F C 1.115 177.156 175.800 0.400 0.000 1.100 391 F CA -0.713 57.465 58.000 0.296 0.000 1.150 391 F CB -0.060 39.145 39.000 0.341 0.000 1.101 391 F HN 0.067 nan 8.300 nan 0.000 0.548 392 Y N 1.845 122.156 120.300 0.017 0.000 2.403 392 Y HA -0.136 4.410 4.550 -0.006 0.000 0.291 392 Y C 2.673 178.751 175.900 0.295 0.000 1.143 392 Y CA 1.231 59.444 58.100 0.189 0.000 1.257 392 Y CB -0.937 37.616 38.460 0.155 0.000 0.984 392 Y HN 0.322 nan 8.280 nan 0.000 0.550 393 Q N 0.760 120.775 119.800 0.358 0.000 2.096 393 Q HA -0.233 4.105 4.340 -0.004 0.000 0.208 393 Q C 2.207 178.345 176.000 0.230 0.000 0.993 393 Q CA 2.099 58.055 55.803 0.255 0.000 0.862 393 Q CB -0.838 27.995 28.738 0.158 0.000 0.915 393 Q HN 0.610 nan 8.270 nan 0.000 0.416 394 L N -0.680 120.685 121.223 0.237 0.000 2.056 394 L HA -0.048 4.290 4.340 -0.004 0.000 0.207 394 L C 2.187 179.155 176.870 0.164 0.000 1.078 394 L CA 1.100 56.046 54.840 0.177 0.000 0.749 394 L CB -0.175 41.986 42.059 0.170 0.000 0.901 394 L HN 0.364 nan 8.230 nan 0.000 0.433 395 I N -0.986 119.703 120.570 0.198 0.000 2.226 395 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 395 I C 2.354 178.463 176.117 -0.014 0.000 1.100 395 I CA 1.076 62.411 61.300 0.058 0.000 1.374 395 I CB -0.695 37.267 38.000 -0.064 0.000 1.057 395 I HN 0.369 nan 8.210 nan 0.000 0.413 396 H N 0.435 119.587 119.070 0.137 0.000 2.403 396 H HA 0.051 4.625 4.556 0.029 0.000 0.298 396 H C 1.239 176.589 175.328 0.038 0.000 1.059 396 H CA 1.110 57.250 56.048 0.154 0.000 1.363 396 H CB 0.326 30.270 29.762 0.302 0.000 1.410 396 H HN 0.474 nan 8.280 nan 0.000 0.528 397 Q N -0.124 119.739 119.800 0.106 0.000 2.057 397 Q HA 0.216 4.553 4.340 -0.004 0.000 0.216 397 Q C 0.693 176.692 176.000 -0.001 0.000 0.788 397 Q CA -0.288 55.499 55.803 -0.026 0.000 1.053 397 Q CB 1.973 30.619 28.738 -0.154 0.000 1.210 397 Q HN 0.209 nan 8.270 nan 0.000 0.455 398 G N 0.386 109.208 108.800 0.036 0.000 2.543 398 G HA2 0.198 4.155 3.960 -0.004 0.000 0.267 398 G HA3 0.198 4.155 3.960 -0.004 0.000 0.267 398 G C 0.645 175.556 174.900 0.018 0.000 1.406 398 G CA 0.141 45.258 45.100 0.029 0.000 1.048 398 G HN 0.160 nan 8.290 nan 0.000 0.548 399 T N -2.618 111.946 114.554 0.016 0.000 3.182 399 T HA 0.405 4.753 4.350 -0.004 0.000 0.277 399 T C 0.253 174.965 174.700 0.019 0.000 1.013 399 T CA -0.259 61.849 62.100 0.014 0.000 0.900 399 T CB 0.185 69.058 68.868 0.008 0.000 1.098 399 T HN 0.168 nan 8.240 nan 0.000 0.543 400 K N 1.497 121.910 120.400 0.022 0.000 2.207 400 K HA 0.593 4.911 4.320 -0.004 0.000 0.255 400 K C -0.722 175.892 176.600 0.024 0.000 0.941 400 K CA -0.653 55.649 56.287 0.026 0.000 0.825 400 K CB 1.918 34.432 32.500 0.024 0.000 1.119 400 K HN 0.229 nan 8.250 nan 0.000 0.430 401 M N 4.614 124.226 119.600 0.020 0.000 2.108 401 M HA 0.406 4.884 4.480 -0.004 0.000 0.354 401 M C -1.271 175.017 176.300 -0.020 0.000 1.229 401 M CA -0.249 55.038 55.300 -0.021 0.000 1.081 401 M CB 0.284 32.865 32.600 -0.032 0.000 1.606 401 M HN 0.546 nan 8.290 nan 0.000 0.467 402 I N 7.860 128.401 120.570 -0.048 0.000 2.521 402 I HA 0.359 4.527 4.170 -0.004 0.000 0.277 402 I C -2.270 173.773 176.117 -0.124 0.000 1.054 402 I CA -1.919 59.377 61.300 -0.007 0.000 1.117 402 I CB 1.481 39.547 38.000 0.110 0.000 1.217 402 I HN 0.478 nan 8.210 nan 0.000 0.469 403 P HA 0.082 nan 4.420 nan 0.000 0.267 403 P C -0.888 176.267 177.300 -0.242 0.000 1.205 403 P CA -0.076 62.883 63.100 -0.236 0.000 0.765 403 P CB 0.409 32.045 31.700 -0.107 0.000 0.828 404 C N 3.042 122.241 119.300 -0.167 0.000 2.455 404 C HA 0.381 4.839 4.460 -0.004 0.000 0.320 404 C C -0.356 174.639 174.990 0.008 0.000 1.226 404 C CA -0.429 58.475 59.018 -0.189 0.000 1.569 404 C CB 1.351 29.071 27.740 -0.033 0.000 2.200 404 C HN 0.499 nan 8.230 nan 0.000 0.491 405 D N 1.944 122.315 120.400 -0.048 0.000 2.329 405 D HA 0.441 5.079 4.640 -0.004 0.000 0.232 405 D C -0.688 175.740 176.300 0.213 0.000 1.088 405 D CA 0.016 54.149 54.000 0.222 0.000 0.835 405 D CB 0.638 41.656 40.800 0.362 0.000 1.078 405 D HN 0.257 nan 8.370 nan 0.000 0.495 406 F N 2.065 122.095 119.950 0.134 0.000 2.410 406 F HA 0.400 4.920 4.527 -0.012 0.000 0.349 406 F C 0.057 176.150 175.800 0.490 0.000 1.117 406 F CA -0.649 57.466 58.000 0.192 0.000 1.104 406 F CB 0.769 39.599 39.000 -0.283 0.000 1.122 406 F HN 0.053 nan 8.300 nan 0.000 0.483 407 L N 5.238 126.878 121.223 0.695 0.000 2.362 407 L HA 0.703 5.041 4.340 -0.004 0.000 0.271 407 L C -0.807 176.233 176.870 0.282 0.000 1.002 407 L CA -0.423 54.746 54.840 0.548 0.000 0.818 407 L CB 2.288 44.623 42.059 0.459 0.000 1.298 407 L HN 0.561 nan 8.230 nan 0.000 0.420 408 I N 3.054 123.440 120.570 -0.307 0.000 2.787 408 I HA 0.456 4.623 4.170 -0.004 0.000 0.294 408 I C -2.726 172.652 176.117 -1.231 0.000 1.365 408 I CA -1.647 59.271 61.300 -0.638 0.000 1.029 408 I CB 3.444 40.850 38.000 -0.990 0.000 1.313 408 I HN 0.394 nan 8.210 nan 0.000 0.431 409 P HA 0.147 nan 4.420 nan 0.000 0.285 409 P C 0.540 177.721 177.300 -0.198 0.000 1.259 409 P CA -0.161 62.606 63.100 -0.554 0.000 0.794 409 P CB 1.893 33.581 31.700 -0.020 0.000 0.940 410 V N 2.725 122.540 119.914 -0.165 0.000 2.295 410 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 410 V C 1.307 177.463 176.094 0.103 0.000 1.049 410 V CA 1.816 64.100 62.300 -0.027 0.000 1.024 410 V CB -0.930 30.865 31.823 -0.047 0.000 0.648 410 V HN 0.593 nan 8.190 nan 0.000 0.447 411 Q N -0.049 119.757 119.800 0.010 0.000 2.257 411 Q HA 0.376 4.714 4.340 -0.004 0.000 0.255 411 Q C -0.054 175.814 176.000 -0.221 0.000 0.920 411 Q CA -0.103 55.656 55.803 -0.075 0.000 0.927 411 Q CB 1.747 30.468 28.738 -0.029 0.000 1.229 411 Q HN 0.359 nan 8.270 nan 0.000 0.433 412 T N 1.002 115.262 114.554 -0.489 0.000 2.913 412 T HA 0.054 4.402 4.350 -0.004 0.000 0.287 412 T C 0.991 175.561 174.700 -0.217 0.000 1.008 412 T CA -0.422 61.391 62.100 -0.478 0.000 1.067 412 T CB 0.867 69.290 68.868 -0.742 0.000 0.996 412 T HN 0.510 nan 8.240 nan 0.000 0.513 413 Q N 1.552 121.270 119.800 -0.137 0.000 2.378 413 Q HA 0.006 4.344 4.340 -0.004 0.000 0.205 413 Q C -0.012 175.664 176.000 -0.539 0.000 0.954 413 Q CA 1.059 56.696 55.803 -0.276 0.000 0.901 413 Q CB 0.106 28.727 28.738 -0.194 0.000 0.981 413 Q HN 0.655 nan 8.270 nan 0.000 0.483 414 H N 0.437 119.469 119.070 -0.064 0.000 2.488 414 H HA 0.194 4.748 4.556 -0.004 0.000 0.237 414 H C -2.106 173.167 175.328 -0.092 0.000 1.395 414 H CA -1.650 54.353 56.048 -0.074 0.000 1.491 414 H CB 1.096 30.811 29.762 -0.080 0.000 1.567 414 H HN 0.025 nan 8.280 nan 0.000 0.508 415 P HA 0.057 nan 4.420 nan 0.000 0.228 415 P C 0.766 178.072 177.300 0.010 0.000 1.748 415 P CA -0.184 62.910 63.100 -0.010 0.000 0.909 415 P CB -0.879 30.803 31.700 -0.030 0.000 1.882 416 I N -3.139 117.429 120.570 -0.003 0.000 2.892 416 I HA 0.164 4.332 4.170 -0.004 0.000 0.287 416 I C 0.712 176.844 176.117 0.025 0.000 1.205 416 I CA -0.632 60.651 61.300 -0.028 0.000 1.409 416 I CB -0.084 37.836 38.000 -0.134 0.000 1.367 416 I HN 0.011 nan 8.210 nan 0.000 0.597 417 R N 2.811 123.329 120.500 0.031 0.000 3.322 417 R HA -0.188 4.150 4.340 -0.004 0.000 0.253 417 R C -0.124 176.214 176.300 0.064 0.000 0.987 417 R CA 0.904 57.042 56.100 0.064 0.000 0.666 417 R CB -1.549 28.823 30.300 0.120 0.000 1.072 417 R HN 0.832 nan 8.270 nan 0.000 0.447 418 K N -1.933 118.492 120.400 0.042 0.000 3.069 418 K HA -0.274 4.043 4.320 -0.004 0.000 0.267 418 K C 0.782 177.411 176.600 0.049 0.000 1.082 418 K CA 0.998 57.306 56.287 0.035 0.000 0.782 418 K CB -1.616 30.901 32.500 0.027 0.000 1.230 418 K HN 0.950 nan 8.250 nan 0.000 0.488 419 G N -0.002 108.840 108.800 0.069 0.000 2.157 419 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.248 419 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.248 419 G C 0.603 175.579 174.900 0.126 0.000 0.979 419 G CA 0.372 45.531 45.100 0.097 0.000 0.650 419 G HN 0.269 nan 8.290 nan 0.000 0.529 420 L N 0.412 121.711 121.223 0.126 0.000 2.012 420 L HA 0.006 4.344 4.340 -0.004 0.000 0.210 420 L C 2.494 179.429 176.870 0.109 0.000 1.073 420 L CA 3.008 57.908 54.840 0.100 0.000 0.748 420 L CB -0.625 41.483 42.059 0.081 0.000 0.891 420 L HN 0.494 nan 8.230 nan 0.000 0.431 421 H N -2.090 117.011 119.070 0.052 0.000 2.353 421 H HA -0.194 4.361 4.556 -0.000 0.000 0.300 421 H C 2.103 177.490 175.328 0.097 0.000 1.090 421 H CA 1.821 57.904 56.048 0.059 0.000 1.327 421 H CB -0.014 29.779 29.762 0.052 0.000 1.383 421 H HN 0.512 nan 8.280 nan 0.000 0.508 422 H N 1.122 120.274 119.070 0.138 0.000 2.428 422 H HA -0.042 4.513 4.556 -0.002 0.000 0.296 422 H C 2.397 177.751 175.328 0.044 0.000 1.062 422 H CA 1.154 57.247 56.048 0.075 0.000 1.350 422 H CB 0.173 29.963 29.762 0.048 0.000 1.403 422 H HN 0.085 nan 8.280 nan 0.000 0.533 423 K N 0.567 120.997 120.400 0.051 0.000 2.032 423 K HA -0.137 4.181 4.320 -0.004 0.000 0.209 423 K C 2.040 178.615 176.600 -0.043 0.000 1.048 423 K CA 1.834 58.111 56.287 -0.017 0.000 0.927 423 K CB -0.302 32.205 32.500 0.010 0.000 0.712 423 K HN 0.365 nan 8.250 nan 0.000 0.441 424 I N 1.119 121.677 120.570 -0.020 0.000 2.252 424 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 424 I C 2.470 178.591 176.117 0.007 0.000 1.102 424 I CA 0.498 61.787 61.300 -0.019 0.000 1.385 424 I CB -0.241 37.734 38.000 -0.042 0.000 1.064 424 I HN 0.146 nan 8.210 nan 0.000 0.414 425 L N 0.728 121.954 121.223 0.005 0.000 2.012 425 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 425 L C 2.346 179.232 176.870 0.027 0.000 1.073 425 L CA 1.913 56.788 54.840 0.059 0.000 0.748 425 L CB -0.485 41.597 42.059 0.038 0.000 0.891 425 L HN 0.125 nan 8.230 nan 0.000 0.431 426 L N -0.895 120.224 121.223 -0.173 0.000 2.046 426 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 426 L C 2.661 179.523 176.870 -0.014 0.000 1.077 426 L CA 1.296 56.038 54.840 -0.163 0.000 0.747 426 L CB -0.881 41.025 42.059 -0.255 0.000 0.896 426 L HN 0.387 nan 8.230 nan 0.000 0.432 427 A N -0.073 122.735 122.820 -0.021 0.000 1.908 427 A HA -0.230 4.088 4.320 -0.004 0.000 0.218 427 A C 2.106 179.700 177.584 0.016 0.000 1.181 427 A CA 1.961 53.992 52.037 -0.010 0.000 0.627 427 A CB -0.630 18.358 19.000 -0.020 0.000 0.818 427 A HN 0.485 nan 8.150 nan 0.000 0.445 428 N N -1.314 117.429 118.700 0.072 0.000 2.142 428 N HA -0.133 4.605 4.740 -0.004 0.000 0.186 428 N C 1.619 177.177 175.510 0.080 0.000 1.023 428 N CA 1.531 54.658 53.050 0.128 0.000 0.852 428 N CB -0.383 38.257 38.487 0.255 0.000 0.998 428 N HN 0.562 nan 8.380 nan 0.000 0.424 429 F N 2.211 122.042 119.950 -0.199 0.000 2.091 429 F HA -0.162 4.363 4.527 -0.004 0.000 0.299 429 F C 2.124 177.714 175.800 -0.351 0.000 1.103 429 F CA 1.305 58.971 58.000 -0.556 0.000 1.228 429 F CB -0.291 38.397 39.000 -0.521 0.000 0.984 429 F HN -0.078 nan 8.300 nan 0.000 0.477 430 L N -0.168 121.009 121.223 -0.077 0.000 2.072 430 L HA -0.103 4.235 4.340 -0.004 0.000 0.205 430 L C 2.824 179.545 176.870 -0.249 0.000 1.079 430 L CA 1.048 55.786 54.840 -0.170 0.000 0.752 430 L CB -1.184 40.850 42.059 -0.040 0.000 0.906 430 L HN 0.224 nan 8.230 nan 0.000 0.436 431 A N -0.783 121.940 122.820 -0.161 0.000 1.933 431 A HA -0.198 4.119 4.320 -0.004 0.000 0.218 431 A C 2.287 179.778 177.584 -0.155 0.000 1.175 431 A CA 1.244 53.197 52.037 -0.141 0.000 0.628 431 A CB -0.321 18.630 19.000 -0.081 0.000 0.814 431 A HN 0.376 nan 8.150 nan 0.000 0.444 432 Q N -0.385 119.320 119.800 -0.158 0.000 2.079 432 Q HA -0.131 4.207 4.340 -0.004 0.000 0.200 432 Q C 2.446 178.255 176.000 -0.318 0.000 0.974 432 Q CA 2.221 57.986 55.803 -0.065 0.000 0.840 432 Q CB -0.962 27.919 28.738 0.237 0.000 0.898 432 Q HN 0.877 nan 8.270 nan 0.000 0.430 433 T N -1.632 112.508 114.554 -0.690 0.000 2.821 433 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 433 T C 1.723 176.197 174.700 -0.376 0.000 1.046 433 T CA 1.303 62.993 62.100 -0.683 0.000 1.139 433 T CB -0.087 68.272 68.868 -0.848 0.000 0.871 433 T HN 0.323 nan 8.240 nan 0.000 0.454 434 E N 1.504 121.510 120.200 -0.323 0.000 2.051 434 E HA -0.117 4.231 4.350 -0.004 0.000 0.192 434 E C 2.476 178.968 176.600 -0.181 0.000 0.991 434 E CA 1.113 57.362 56.400 -0.252 0.000 0.799 434 E CB -0.469 29.095 29.700 -0.228 0.000 0.748 434 E HN 0.644 nan 8.360 nan 0.000 0.449 435 A N 1.068 123.808 122.820 -0.134 0.000 1.877 435 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 435 A C 2.229 179.840 177.584 0.045 0.000 1.186 435 A CA 1.202 53.200 52.037 -0.066 0.000 0.620 435 A CB -0.734 18.245 19.000 -0.035 0.000 0.822 435 A HN 0.317 nan 8.150 nan 0.000 0.443 436 L N -1.288 119.956 121.223 0.036 0.000 2.079 436 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 436 L C 2.827 179.682 176.870 -0.026 0.000 1.081 436 L CA 1.926 56.754 54.840 -0.020 0.000 0.752 436 L CB -0.373 41.583 42.059 -0.173 0.000 0.896 436 L HN 0.651 nan 8.230 nan 0.000 0.433 437 M N -0.501 119.053 119.600 -0.077 0.000 2.098 437 M HA -0.180 4.298 4.480 -0.004 0.000 0.262 437 M C 2.241 178.521 176.300 -0.034 0.000 1.072 437 M CA 1.784 57.047 55.300 -0.062 0.000 1.133 437 M CB 0.021 32.539 32.600 -0.137 0.000 1.344 437 M HN -0.032 nan 8.290 nan 0.000 0.414 438 K N 0.373 120.736 120.400 -0.062 0.000 2.076 438 K HA 0.149 4.467 4.320 -0.004 0.000 0.204 438 K C 1.158 177.757 176.600 -0.002 0.000 1.051 438 K CA 0.691 56.948 56.287 -0.049 0.000 0.949 438 K CB -0.277 32.167 32.500 -0.092 0.000 0.726 438 K HN 0.658 nan 8.250 nan 0.000 0.443 439 G N 2.010 110.822 108.800 0.019 0.000 2.601 439 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.252 439 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.252 439 G C -0.623 174.281 174.900 0.006 0.000 1.294 439 G CA -0.003 45.151 45.100 0.091 0.000 0.912 439 G HN 0.271 nan 8.290 nan 0.000 0.574 440 K N -0.485 119.978 120.400 0.105 0.000 2.565 440 K HA 0.561 4.879 4.320 -0.004 0.000 0.249 440 K C -0.037 176.625 176.600 0.103 0.000 0.958 440 K CA -0.826 55.496 56.287 0.058 0.000 0.806 440 K CB 0.911 33.434 32.500 0.039 0.000 1.194 440 K HN 0.557 nan 8.250 nan 0.000 0.434 441 L N 5.386 126.641 121.223 0.054 0.000 2.453 441 L HA 0.255 4.592 4.340 -0.004 0.000 0.261 441 L C -1.535 175.364 176.870 0.049 0.000 1.179 441 L CA -1.943 52.926 54.840 0.049 0.000 0.813 441 L CB 0.577 42.653 42.059 0.029 0.000 1.110 441 L HN 0.548 nan 8.230 nan 0.000 0.466 442 P HA -0.221 nan 4.420 nan 0.000 0.216 442 P C 1.156 178.473 177.300 0.028 0.000 1.153 442 P CA 1.236 64.357 63.100 0.035 0.000 0.858 442 P CB 0.018 31.734 31.700 0.025 0.000 0.789 443 E N 0.523 120.736 120.200 0.022 0.000 2.153 443 E HA -0.217 4.130 4.350 -0.004 0.000 0.194 443 E C 1.638 178.246 176.600 0.014 0.000 0.988 443 E CA 1.360 57.769 56.400 0.016 0.000 0.811 443 E CB -0.938 28.768 29.700 0.011 0.000 0.746 443 E HN 0.383 nan 8.360 nan 0.000 0.466 444 E N 1.264 121.473 120.200 0.015 0.000 2.046 444 E HA -0.039 4.309 4.350 -0.004 0.000 0.190 444 E C 2.206 178.816 176.600 0.017 0.000 0.982 444 E CA 1.094 57.499 56.400 0.009 0.000 0.800 444 E CB -0.161 29.539 29.700 0.001 0.000 0.756 444 E HN 0.383 nan 8.360 nan 0.000 0.449 445 A N 1.635 124.476 122.820 0.035 0.000 1.933 445 A HA -0.202 4.116 4.320 -0.004 0.000 0.218 445 A C 2.107 179.713 177.584 0.036 0.000 1.175 445 A CA 1.491 53.557 52.037 0.048 0.000 0.628 445 A CB -0.466 18.580 19.000 0.077 0.000 0.814 445 A HN 0.087 nan 8.150 nan 0.000 0.444 446 R N 0.042 120.559 120.500 0.029 0.000 2.081 446 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 446 R C 2.008 178.318 176.300 0.016 0.000 1.131 446 R CA 1.887 58.001 56.100 0.023 0.000 0.960 446 R CB -0.261 30.050 30.300 0.019 0.000 0.856 446 R HN 0.496 nan 8.270 nan 0.000 0.436 447 K N 0.212 120.620 120.400 0.012 0.000 2.097 447 K HA -0.147 4.171 4.320 -0.004 0.000 0.206 447 K C 2.023 178.627 176.600 0.006 0.000 1.049 447 K CA 1.769 58.060 56.287 0.007 0.000 0.933 447 K CB -0.022 32.480 32.500 0.003 0.000 0.717 447 K HN 0.388 nan 8.250 nan 0.000 0.442 448 E N 0.855 121.060 120.200 0.009 0.000 2.072 448 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 448 E C 2.046 178.653 176.600 0.011 0.000 0.985 448 E CA 0.871 57.276 56.400 0.008 0.000 0.801 448 E CB -0.057 29.649 29.700 0.010 0.000 0.750 448 E HN 0.212 nan 8.360 nan 0.000 0.452 449 L N 0.624 121.857 121.223 0.017 0.000 2.093 449 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 449 L C 2.681 179.558 176.870 0.011 0.000 1.085 449 L CA 0.951 55.801 54.840 0.017 0.000 0.755 449 L CB -0.199 41.874 42.059 0.023 0.000 0.904 449 L HN 0.114 nan 8.230 nan 0.000 0.435 450 Q N 0.275 120.081 119.800 0.010 0.000 2.084 450 Q HA -0.158 4.180 4.340 -0.004 0.000 0.202 450 Q C 2.191 178.193 176.000 0.004 0.000 0.978 450 Q CA 1.996 57.803 55.803 0.007 0.000 0.844 450 Q CB -0.230 28.511 28.738 0.006 0.000 0.898 450 Q HN 0.431 nan 8.270 nan 0.000 0.426 451 A N -0.105 122.716 122.820 0.003 0.000 2.015 451 A HA 0.056 4.374 4.320 -0.004 0.000 0.219 451 A C 2.095 179.679 177.584 -0.000 0.000 1.163 451 A CA 1.441 53.478 52.037 0.000 0.000 0.646 451 A CB -0.784 18.215 19.000 -0.002 0.000 0.806 451 A HN 0.465 nan 8.150 nan 0.000 0.448 452 A N -1.625 121.196 122.820 0.002 0.000 2.235 452 A HA 0.400 4.718 4.320 -0.004 0.000 0.208 452 A C 1.727 179.311 177.584 0.001 0.000 1.172 452 A CA 1.169 53.207 52.037 0.001 0.000 0.786 452 A CB -0.922 18.080 19.000 0.003 0.000 0.804 452 A HN 1.860 nan 8.150 nan 0.000 0.479 453 G N -0.479 108.322 108.800 0.001 0.000 2.137 453 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.237 453 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.237 453 G C -0.024 174.876 174.900 0.002 0.000 1.002 453 G CA 0.173 45.273 45.100 0.001 0.000 0.702 453 G HN 0.385 nan 8.290 nan 0.000 0.515 454 K N 1.356 121.758 120.400 0.003 0.000 2.350 454 K HA 0.398 4.716 4.320 -0.004 0.000 0.279 454 K C 1.265 177.868 176.600 0.004 0.000 1.027 454 K CA 0.417 56.706 56.287 0.004 0.000 0.969 454 K CB 1.203 33.707 32.500 0.007 0.000 0.954 454 K HN 0.700 nan 8.250 nan 0.000 0.474 455 S N 2.374 118.076 115.700 0.004 0.000 2.576 455 S HA 0.079 4.546 4.470 -0.004 0.000 0.272 455 S C -1.687 172.917 174.600 0.006 0.000 1.352 455 S CA -0.957 57.245 58.200 0.004 0.000 1.021 455 S CB 0.594 63.796 63.200 0.003 0.000 0.887 455 S HN 0.292 nan 8.310 nan 0.000 0.542 456 P HA -0.121 nan 4.420 nan 0.000 0.216 456 P C 1.080 178.386 177.300 0.010 0.000 1.150 456 P CA 1.411 64.516 63.100 0.008 0.000 0.843 456 P CB 0.009 31.713 31.700 0.006 0.000 0.787 457 E N -0.778 119.427 120.200 0.008 0.000 2.047 457 E HA -0.152 4.195 4.350 -0.004 0.000 0.191 457 E C 1.765 178.372 176.600 0.012 0.000 0.987 457 E CA 1.228 57.633 56.400 0.010 0.000 0.799 457 E CB -0.814 28.890 29.700 0.007 0.000 0.752 457 E HN 0.240 nan 8.360 nan 0.000 0.449 458 D N 0.143 120.549 120.400 0.009 0.000 2.117 458 D HA -0.120 4.518 4.640 -0.004 0.000 0.198 458 D C 1.955 178.265 176.300 0.016 0.000 0.982 458 D CA 0.484 54.489 54.000 0.009 0.000 0.828 458 D CB -0.217 40.585 40.800 0.003 0.000 0.967 458 D HN 0.098 nan 8.370 nan 0.000 0.464 459 L N 0.851 122.084 121.223 0.017 0.000 2.012 459 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 459 L C 2.268 179.156 176.870 0.030 0.000 1.073 459 L CA 1.688 56.542 54.840 0.022 0.000 0.748 459 L CB -0.141 41.928 42.059 0.018 0.000 0.891 459 L HN -0.025 nan 8.230 nan 0.000 0.431 460 E N -0.302 119.913 120.200 0.026 0.000 2.085 460 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 460 E C 2.140 178.765 176.600 0.042 0.000 0.994 460 E CA 1.479 57.896 56.400 0.028 0.000 0.801 460 E CB 0.047 29.760 29.700 0.021 0.000 0.743 460 E HN 0.475 nan 8.360 nan 0.000 0.453 461 K N -0.222 120.207 120.400 0.047 0.000 2.062 461 K HA -0.111 4.206 4.320 -0.004 0.000 0.205 461 K C 2.034 178.716 176.600 0.136 0.000 1.051 461 K CA 0.613 56.944 56.287 0.073 0.000 0.941 461 K CB 0.012 32.540 32.500 0.046 0.000 0.719 461 K HN 0.142 nan 8.250 nan 0.000 0.440 462 L N 0.917 122.199 121.223 0.099 0.000 2.240 462 L HA -0.053 4.285 4.340 -0.004 0.000 0.211 462 L C 2.051 179.015 176.870 0.157 0.000 1.106 462 L CA 0.926 55.840 54.840 0.123 0.000 0.793 462 L CB -0.765 41.320 42.059 0.043 0.000 0.927 462 L HN 0.097 nan 8.230 nan 0.000 0.446 463 L N 1.438 122.719 121.223 0.096 0.000 1.978 463 L HA -0.181 4.156 4.340 -0.004 0.000 0.218 463 L C -0.480 176.421 176.870 0.051 0.000 1.075 463 L CA 2.449 57.329 54.840 0.066 0.000 0.767 463 L CB -1.803 40.281 42.059 0.042 0.000 0.890 463 L HN 0.202 nan 8.230 nan 0.000 0.434 464 P HA -0.190 nan 4.420 nan 0.000 0.220 464 P C 1.250 178.471 177.300 -0.130 0.000 1.148 464 P CA 1.696 64.748 63.100 -0.081 0.000 0.803 464 P CB -0.483 31.125 31.700 -0.154 0.000 0.782 465 H N -0.009 119.043 119.070 -0.030 0.000 2.457 465 H HA 0.045 4.596 4.556 -0.008 0.000 0.294 465 H C 1.486 176.768 175.328 -0.076 0.000 1.064 465 H CA 0.933 56.948 56.048 -0.055 0.000 1.330 465 H CB 0.139 29.880 29.762 -0.036 0.000 1.395 465 H HN 0.156 nan 8.280 nan 0.000 0.541 466 K N 0.908 121.361 120.400 0.089 0.000 2.393 466 K HA 0.142 4.460 4.320 -0.004 0.000 0.193 466 K C 0.525 177.211 176.600 0.143 0.000 1.026 466 K CA -0.007 56.343 56.287 0.105 0.000 1.064 466 K CB 0.572 33.143 32.500 0.118 0.000 0.833 466 K HN -0.020 nan 8.250 nan 0.000 0.521 467 V N 2.384 122.332 119.914 0.057 0.000 2.583 467 V HA 0.157 4.275 4.120 -0.004 0.000 0.287 467 V C -0.223 175.896 176.094 0.042 0.000 1.051 467 V CA -0.305 62.058 62.300 0.105 0.000 1.010 467 V CB 0.310 32.159 31.823 0.044 0.000 0.988 467 V HN -0.045 nan 8.190 nan 0.000 0.478 468 F N 2.789 122.748 119.950 0.015 0.000 2.402 468 F HA 0.411 4.905 4.527 -0.055 0.000 0.355 468 F C 1.260 177.079 175.800 0.033 0.000 1.123 468 F CA -0.685 57.335 58.000 0.033 0.000 1.021 468 F CB 1.461 40.481 39.000 0.033 0.000 1.160 468 F HN 0.569 nan 8.300 nan 0.000 0.451 469 E N 2.210 122.499 120.200 0.149 0.000 2.204 469 E HA 0.092 4.439 4.350 -0.004 0.000 0.194 469 E C 1.604 178.273 176.600 0.115 0.000 0.989 469 E CA 0.621 57.082 56.400 0.103 0.000 0.824 469 E CB -0.015 29.719 29.700 0.057 0.000 0.756 469 E HN 0.944 nan 8.360 nan 0.000 0.477 470 G N 1.641 110.535 108.800 0.156 0.000 2.575 470 G HA2 -0.440 3.517 3.960 -0.004 0.000 0.267 470 G HA3 -0.440 3.517 3.960 -0.004 0.000 0.267 470 G C 0.200 175.143 174.900 0.072 0.000 1.264 470 G CA 0.079 45.251 45.100 0.119 0.000 0.935 470 G HN 0.337 nan 8.290 nan 0.000 0.568 471 N N -1.257 117.476 118.700 0.055 0.000 2.741 471 N HA -0.183 4.555 4.740 -0.004 0.000 0.250 471 N C 0.212 175.738 175.510 0.027 0.000 1.115 471 N CA 1.916 54.998 53.050 0.054 0.000 0.724 471 N CB -0.654 37.875 38.487 0.070 0.000 1.090 471 N HN 0.856 nan 8.380 nan 0.000 0.558 472 R N 0.667 121.166 120.500 -0.000 0.000 2.229 472 R HA 0.401 4.739 4.340 -0.004 0.000 0.332 472 R C -2.189 174.074 176.300 -0.063 0.000 0.989 472 R CA -1.465 54.605 56.100 -0.050 0.000 0.842 472 R CB 1.158 31.418 30.300 -0.066 0.000 1.119 472 R HN 0.168 nan 8.270 nan 0.000 0.456 473 P HA 0.133 nan 4.420 nan 0.000 0.282 473 P C -0.825 176.453 177.300 -0.036 0.000 1.249 473 P CA -0.359 62.728 63.100 -0.023 0.000 0.806 473 P CB 1.672 33.374 31.700 0.003 0.000 0.984 474 T N -0.951 113.623 114.554 0.034 0.000 2.883 474 T HA 0.485 4.833 4.350 -0.004 0.000 0.301 474 T C -0.553 174.243 174.700 0.160 0.000 1.158 474 T CA -0.960 61.178 62.100 0.065 0.000 1.007 474 T CB 0.980 69.800 68.868 -0.081 0.000 1.186 474 T HN 0.284 nan 8.240 nan 0.000 0.499 475 N N 0.138 118.976 118.700 0.230 0.000 2.443 475 N HA 0.613 5.350 4.740 -0.004 0.000 0.295 475 N C -1.027 174.640 175.510 0.262 0.000 1.076 475 N CA -0.820 52.398 53.050 0.280 0.000 0.919 475 N CB 1.610 40.300 38.487 0.338 0.000 1.176 475 N HN 0.525 nan 8.380 nan 0.000 0.487 476 S N 1.540 117.394 115.700 0.257 0.000 2.498 476 S HA 0.475 4.943 4.470 -0.004 0.000 0.317 476 S C -0.593 174.249 174.600 0.403 0.000 1.090 476 S CA -0.523 57.866 58.200 0.314 0.000 1.089 476 S CB 0.328 63.648 63.200 0.201 0.000 0.997 476 S HN 0.350 nan 8.310 nan 0.000 0.470 477 I N 3.806 124.664 120.570 0.480 0.000 2.382 477 I HA 0.424 4.591 4.170 -0.004 0.000 0.285 477 I C -0.837 175.506 176.117 0.376 0.000 1.007 477 I CA -0.606 60.953 61.300 0.432 0.000 1.142 477 I CB 1.412 39.681 38.000 0.448 0.000 1.289 477 I HN 0.241 nan 8.210 nan 0.000 0.453 478 V N 7.012 127.074 119.914 0.246 0.000 2.604 478 V HA 0.591 4.709 4.120 -0.004 0.000 0.305 478 V C -0.525 175.604 176.094 0.058 0.000 1.043 478 V CA -0.710 61.539 62.300 -0.086 0.000 0.888 478 V CB 1.534 33.314 31.823 -0.072 0.000 0.995 478 V HN 0.536 nan 8.190 nan 0.000 0.429 479 F N -0.111 119.862 119.950 0.040 0.000 2.599 479 F HA 0.607 5.132 4.527 -0.003 0.000 0.311 479 F C 1.134 176.963 175.800 0.048 0.000 1.076 479 F CA -0.861 57.174 58.000 0.058 0.000 0.937 479 F CB 1.130 40.166 39.000 0.060 0.000 1.282 479 F HN 0.290 nan 8.300 nan 0.000 0.460 480 T N -0.592 114.099 114.554 0.229 0.000 2.665 480 T HA -0.137 4.211 4.350 -0.004 0.000 0.268 480 T C 0.274 175.047 174.700 0.123 0.000 1.035 480 T CA 1.811 63.987 62.100 0.127 0.000 1.151 480 T CB -0.194 68.752 68.868 0.131 0.000 0.862 480 T HN 0.607 nan 8.240 nan 0.000 0.438 481 K N -0.400 120.137 120.400 0.228 0.000 2.578 481 K HA 0.380 4.697 4.320 -0.004 0.000 0.269 481 K C -2.113 174.682 176.600 0.325 0.000 0.941 481 K CA -0.758 55.656 56.287 0.213 0.000 0.847 481 K CB 1.388 33.968 32.500 0.134 0.000 1.397 481 K HN -0.082 nan 8.250 nan 0.000 0.422 482 L N 4.003 125.416 121.223 0.317 0.000 2.399 482 L HA 0.229 4.567 4.340 -0.004 0.000 0.257 482 L C -0.233 176.736 176.870 0.165 0.000 1.236 482 L CA 0.330 55.324 54.840 0.257 0.000 1.144 482 L CB -0.185 42.053 42.059 0.299 0.000 1.379 482 L HN 0.677 nan 8.230 nan 0.000 0.414 483 T N 0.662 115.270 114.554 0.089 0.000 2.881 483 T HA 0.449 4.797 4.350 -0.004 0.000 0.278 483 T C -1.724 172.852 174.700 -0.206 0.000 0.982 483 T CA -1.732 60.317 62.100 -0.086 0.000 0.989 483 T CB 1.004 69.859 68.868 -0.022 0.000 1.058 483 T HN 0.184 nan 8.240 nan 0.000 0.529 484 P HA -0.067 nan 4.420 nan 0.000 0.215 484 P C 1.258 178.506 177.300 -0.087 0.000 1.157 484 P CA 0.883 63.821 63.100 -0.271 0.000 0.874 484 P CB -0.148 31.359 31.700 -0.322 0.000 0.790 485 F N 0.030 119.875 119.950 -0.175 0.000 2.069 485 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 485 F C 2.018 177.769 175.800 -0.082 0.000 1.113 485 F CA 1.495 59.423 58.000 -0.119 0.000 1.214 485 F CB -0.515 38.388 39.000 -0.163 0.000 0.978 485 F HN -0.245 nan 8.300 nan 0.000 0.474 486 I N 0.105 120.783 120.570 0.179 0.000 2.252 486 I HA -0.233 3.934 4.170 -0.004 0.000 0.245 486 I C 2.412 178.458 176.117 -0.120 0.000 1.102 486 I CA 1.079 62.404 61.300 0.042 0.000 1.385 486 I CB -1.425 36.615 38.000 0.065 0.000 1.064 486 I HN 0.296 nan 8.210 nan 0.000 0.414 487 L N 1.550 122.711 121.223 -0.103 0.000 2.042 487 L HA -0.086 4.252 4.340 -0.004 0.000 0.210 487 L C 2.422 179.304 176.870 0.020 0.000 1.076 487 L CA 2.244 57.036 54.840 -0.080 0.000 0.749 487 L CB -1.231 40.789 42.059 -0.065 0.000 0.893 487 L HN 0.204 nan 8.230 nan 0.000 0.432 488 G N -1.036 107.768 108.800 0.006 0.000 2.440 488 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 488 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 488 G C 1.609 176.561 174.900 0.088 0.000 1.154 488 G CA 0.925 46.115 45.100 0.149 0.000 0.767 488 G HN 0.658 nan 8.290 nan 0.000 0.552 489 A N 0.467 123.230 122.820 -0.095 0.000 1.902 489 A HA 0.091 4.409 4.320 -0.004 0.000 0.217 489 A C 2.461 180.089 177.584 0.073 0.000 1.181 489 A CA 1.347 53.362 52.037 -0.036 0.000 0.623 489 A CB -0.393 18.542 19.000 -0.108 0.000 0.818 489 A HN 0.364 nan 8.150 nan 0.000 0.443 490 L N -0.663 120.599 121.223 0.064 0.000 2.056 490 L HA -0.169 4.168 4.340 -0.004 0.000 0.207 490 L C 2.490 179.618 176.870 0.429 0.000 1.078 490 L CA 1.283 56.223 54.840 0.167 0.000 0.749 490 L CB -0.532 41.548 42.059 0.034 0.000 0.901 490 L HN 0.377 nan 8.230 nan 0.000 0.433 491 I N -0.053 120.809 120.570 0.486 0.000 2.179 491 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 491 I C 2.824 179.283 176.117 0.569 0.000 1.088 491 I CA 1.234 62.939 61.300 0.675 0.000 1.357 491 I CB -0.553 37.763 38.000 0.526 0.000 1.051 491 I HN 0.188 nan 8.210 nan 0.000 0.409 492 A N 0.491 123.512 122.820 0.335 0.000 1.940 492 A HA -0.274 4.043 4.320 -0.004 0.000 0.219 492 A C 2.422 179.994 177.584 -0.021 0.000 1.176 492 A CA 1.938 54.002 52.037 0.045 0.000 0.631 492 A CB -0.695 18.254 19.000 -0.086 0.000 0.814 492 A HN 0.476 nan 8.150 nan 0.000 0.446 493 M N -1.856 117.796 119.600 0.088 0.000 2.080 493 M HA -0.202 4.275 4.480 -0.004 0.000 0.260 493 M C 2.009 178.253 176.300 -0.094 0.000 1.068 493 M CA 1.962 57.262 55.300 -0.000 0.000 1.109 493 M CB -0.266 32.304 32.600 -0.050 0.000 1.342 493 M HN 0.524 nan 8.290 nan 0.000 0.405 494 Y N 0.535 120.829 120.300 -0.010 0.000 2.242 494 Y HA -0.178 4.369 4.550 -0.004 0.000 0.291 494 Y C 2.261 178.152 175.900 -0.014 0.000 1.137 494 Y CA 1.595 59.584 58.100 -0.185 0.000 1.181 494 Y CB -0.243 37.726 38.460 -0.818 0.000 0.989 494 Y HN 0.351 nan 8.280 nan 0.000 0.527 495 E N -0.650 119.725 120.200 0.293 0.000 2.070 495 E HA -0.251 4.096 4.350 -0.004 0.000 0.197 495 E C 1.807 178.515 176.600 0.180 0.000 1.004 495 E CA 1.550 58.136 56.400 0.311 0.000 0.805 495 E CB -0.208 29.623 29.700 0.220 0.000 0.744 495 E HN 0.584 nan 8.360 nan 0.000 0.451 496 H N 0.333 119.437 119.070 0.056 0.000 2.428 496 H HA -0.005 4.549 4.556 -0.004 0.000 0.296 496 H C 1.983 177.221 175.328 -0.150 0.000 1.062 496 H CA 0.903 56.808 56.048 -0.237 0.000 1.350 496 H CB -0.081 29.122 29.762 -0.932 0.000 1.403 496 H HN 0.109 nan 8.280 nan 0.000 0.533 497 K N 1.162 121.563 120.400 0.001 0.000 2.032 497 K HA -0.134 4.183 4.320 -0.004 0.000 0.209 497 K C 2.095 178.725 176.600 0.049 0.000 1.048 497 K CA 1.399 57.680 56.287 -0.010 0.000 0.927 497 K CB -0.180 32.287 32.500 -0.054 0.000 0.712 497 K HN 0.137 nan 8.250 nan 0.000 0.441 498 I N 0.616 121.264 120.570 0.131 0.000 2.226 498 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 498 I C 2.320 178.535 176.117 0.163 0.000 1.100 498 I CA 1.191 62.583 61.300 0.154 0.000 1.374 498 I CB -0.329 37.812 38.000 0.235 0.000 1.057 498 I HN 0.198 nan 8.210 nan 0.000 0.413 499 F N 1.246 121.283 119.950 0.145 0.000 2.095 499 F HA -0.231 4.293 4.527 -0.004 0.000 0.298 499 F C 2.355 178.236 175.800 0.134 0.000 1.104 499 F CA 1.776 59.902 58.000 0.210 0.000 1.232 499 F CB -0.506 38.736 39.000 0.403 0.000 0.987 499 F HN -0.220 nan 8.300 nan 0.000 0.475 500 V N 0.781 120.735 119.914 0.068 0.000 2.287 500 V HA -0.349 3.769 4.120 -0.004 0.000 0.248 500 V C 2.378 178.302 176.094 -0.283 0.000 1.053 500 V CA 2.383 64.629 62.300 -0.089 0.000 1.027 500 V CB -0.953 30.907 31.823 0.062 0.000 0.646 500 V HN 0.443 nan 8.190 nan 0.000 0.447 501 Q N -0.016 119.591 119.800 -0.322 0.000 2.084 501 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 501 Q C 2.425 178.037 176.000 -0.646 0.000 0.978 501 Q CA 1.710 57.096 55.803 -0.695 0.000 0.844 501 Q CB -0.611 27.677 28.738 -0.751 0.000 0.898 501 Q HN 0.727 nan 8.270 nan 0.000 0.426 502 G N 1.365 110.025 108.800 -0.234 0.000 2.446 502 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 502 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 502 G C 1.390 176.246 174.900 -0.074 0.000 1.168 502 G CA 0.661 45.752 45.100 -0.015 0.000 0.771 502 G HN 0.163 nan 8.290 nan 0.000 0.551 503 I N 0.924 121.333 120.570 -0.269 0.000 2.226 503 I HA -0.121 4.046 4.170 -0.004 0.000 0.245 503 I C 2.893 178.925 176.117 -0.142 0.000 1.100 503 I CA 1.120 62.290 61.300 -0.217 0.000 1.374 503 I CB -1.014 36.765 38.000 -0.368 0.000 1.057 503 I HN 0.249 nan 8.210 nan 0.000 0.413 504 M N -1.317 118.136 119.600 -0.246 0.000 2.213 504 M HA -0.212 4.266 4.480 -0.004 0.000 0.263 504 M C 1.939 178.141 176.300 -0.163 0.000 1.062 504 M CA 1.558 56.704 55.300 -0.255 0.000 1.105 504 M CB -0.369 31.999 32.600 -0.386 0.000 1.385 504 M HN 0.267 nan 8.290 nan 0.000 0.417 505 W N 0.262 121.527 121.300 -0.060 0.000 2.800 505 W HA 0.007 4.664 4.660 -0.005 0.000 0.249 505 W C 0.445 177.004 176.519 0.067 0.000 1.294 505 W CA 0.531 57.881 57.345 0.008 0.000 1.402 505 W CB -0.849 28.673 29.460 0.104 0.000 1.126 505 W HN 0.368 nan 8.180 nan 0.000 0.652 506 D N -0.322 120.204 120.400 0.209 0.000 2.981 506 D HA -0.216 4.422 4.640 -0.004 0.000 0.223 506 D C -0.187 176.249 176.300 0.227 0.000 1.151 506 D CA 1.031 55.130 54.000 0.165 0.000 0.827 506 D CB -1.397 39.475 40.800 0.119 0.000 1.101 506 D HN 0.187 nan 8.370 nan 0.000 0.426 507 I N -3.384 117.344 120.570 0.263 0.000 3.076 507 I HA 0.555 4.723 4.170 -0.004 0.000 0.313 507 I C 0.399 176.660 176.117 0.240 0.000 1.053 507 I CA -0.948 60.506 61.300 0.257 0.000 1.048 507 I CB 0.947 39.076 38.000 0.215 0.000 1.264 507 I HN -0.110 nan 8.210 nan 0.000 0.498 508 N N 1.433 120.218 118.700 0.142 0.000 2.462 508 N HA 0.254 4.992 4.740 -0.004 0.000 0.242 508 N C 0.058 175.519 175.510 -0.082 0.000 1.010 508 N CA -0.011 53.007 53.050 -0.053 0.000 0.939 508 N CB 0.866 39.149 38.487 -0.340 0.000 1.127 508 N HN 0.667 nan 8.380 nan 0.000 0.509 509 S N 2.485 118.027 115.700 -0.263 0.000 2.555 509 S HA 0.070 4.538 4.470 -0.004 0.000 0.230 509 S C 0.569 174.781 174.600 -0.646 0.000 0.978 509 S CA 0.501 58.368 58.200 -0.555 0.000 0.934 509 S CB -0.193 62.462 63.200 -0.909 0.000 0.766 509 S HN 0.621 nan 8.310 nan 0.000 0.533 510 F N 0.925 120.944 119.950 0.114 0.000 2.706 510 F HA 0.262 4.787 4.527 -0.004 0.000 0.313 510 F C 0.619 176.439 175.800 0.034 0.000 1.096 510 F CA -0.864 57.208 58.000 0.121 0.000 1.219 510 F CB 0.355 39.422 39.000 0.111 0.000 1.051 510 F HN 0.089 nan 8.300 nan 0.000 0.568 511 D N -0.166 120.268 120.400 0.058 0.000 2.569 511 D HA 0.314 4.952 4.640 -0.004 0.000 0.266 511 D C -0.084 176.122 176.300 -0.156 0.000 1.164 511 D CA -0.570 53.357 54.000 -0.123 0.000 1.071 511 D CB 0.570 41.268 40.800 -0.170 0.000 1.183 511 D HN 0.054 nan 8.370 nan 0.000 0.613 512 Q N -0.820 118.769 119.800 -0.351 0.000 3.311 512 Q HA 0.105 4.443 4.340 -0.004 0.000 0.254 512 Q C -0.731 175.159 176.000 -0.184 0.000 0.716 512 Q CA -0.521 55.170 55.803 -0.188 0.000 0.965 512 Q CB -1.316 27.346 28.738 -0.127 0.000 1.538 512 Q HN 0.733 nan 8.270 nan 0.000 0.372 513 W N 0.860 122.190 121.300 0.051 0.000 2.525 513 W HA 0.098 4.756 4.660 -0.004 0.000 0.259 513 W C 1.932 178.481 176.519 0.051 0.000 1.253 513 W CA 1.036 58.412 57.345 0.052 0.000 1.262 513 W CB 0.234 29.728 29.460 0.057 0.000 1.122 513 W HN 0.593 nan 8.180 nan 0.000 0.607 514 G N 0.320 109.251 108.800 0.219 0.000 2.776 514 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.209 514 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.209 514 G C 1.287 176.239 174.900 0.086 0.000 1.145 514 G CA 1.055 46.242 45.100 0.144 0.000 0.791 514 G HN 0.295 nan 8.290 nan 0.000 0.530 515 V N -2.696 117.260 119.914 0.070 0.000 3.506 515 V HA 0.237 4.355 4.120 -0.004 0.000 0.263 515 V C 1.920 178.049 176.094 0.060 0.000 1.203 515 V CA 1.386 63.710 62.300 0.040 0.000 1.133 515 V CB 0.206 32.032 31.823 0.004 0.000 0.802 515 V HN 0.363 nan 8.190 nan 0.000 0.459 516 E N 0.342 120.606 120.200 0.106 0.000 2.047 516 E HA -0.203 4.145 4.350 -0.004 0.000 0.191 516 E C 2.045 178.697 176.600 0.087 0.000 0.987 516 E CA 1.603 58.074 56.400 0.118 0.000 0.799 516 E CB -0.103 29.716 29.700 0.197 0.000 0.752 516 E HN 0.560 nan 8.360 nan 0.000 0.449 517 L N 0.451 121.723 121.223 0.081 0.000 2.017 517 L HA -0.055 4.282 4.340 -0.004 0.000 0.208 517 L C 2.199 179.096 176.870 0.045 0.000 1.073 517 L CA 2.387 57.263 54.840 0.060 0.000 0.745 517 L CB -0.992 41.099 42.059 0.052 0.000 0.894 517 L HN 0.198 nan 8.230 nan 0.000 0.432 518 G N -0.900 107.921 108.800 0.036 0.000 2.440 518 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.218 518 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.218 518 G C 1.706 176.622 174.900 0.025 0.000 1.154 518 G CA 0.916 46.030 45.100 0.023 0.000 0.767 518 G HN 0.417 nan 8.290 nan 0.000 0.552 519 K N -0.040 120.379 120.400 0.032 0.000 2.026 519 K HA -0.083 4.235 4.320 -0.004 0.000 0.208 519 K C 2.763 179.385 176.600 0.037 0.000 1.048 519 K CA 1.334 57.639 56.287 0.031 0.000 0.929 519 K CB -0.190 32.331 32.500 0.034 0.000 0.713 519 K HN 0.358 nan 8.250 nan 0.000 0.439 520 Q N 0.599 120.426 119.800 0.045 0.000 2.061 520 Q HA -0.130 4.208 4.340 -0.004 0.000 0.204 520 Q C 2.171 178.200 176.000 0.049 0.000 0.984 520 Q CA 1.319 57.150 55.803 0.048 0.000 0.846 520 Q CB -0.103 28.666 28.738 0.052 0.000 0.902 520 Q HN 0.304 nan 8.270 nan 0.000 0.421 521 L N -0.181 121.071 121.223 0.049 0.000 2.156 521 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 521 L C 2.430 179.331 176.870 0.051 0.000 1.095 521 L CA 0.664 55.541 54.840 0.060 0.000 0.770 521 L CB -0.549 41.542 42.059 0.053 0.000 0.914 521 L HN 0.212 nan 8.230 nan 0.000 0.439 522 A N -0.231 122.608 122.820 0.032 0.000 1.930 522 A HA -0.149 4.168 4.320 -0.004 0.000 0.217 522 A C 2.297 179.899 177.584 0.030 0.000 1.175 522 A CA 1.186 53.236 52.037 0.021 0.000 0.627 522 A CB -0.215 18.793 19.000 0.013 0.000 0.815 522 A HN 0.128 nan 8.150 nan 0.000 0.443 523 K N 0.362 120.783 120.400 0.034 0.000 2.147 523 K HA -0.081 4.236 4.320 -0.004 0.000 0.205 523 K C 1.796 178.423 176.600 0.044 0.000 1.049 523 K CA 1.417 57.724 56.287 0.034 0.000 0.936 523 K CB -0.264 32.256 32.500 0.033 0.000 0.722 523 K HN 0.559 nan 8.250 nan 0.000 0.446 524 K N 0.141 120.578 120.400 0.061 0.000 2.103 524 K HA 0.032 4.349 4.320 -0.004 0.000 0.204 524 K C 2.208 178.872 176.600 0.108 0.000 1.052 524 K CA 0.823 57.159 56.287 0.081 0.000 0.945 524 K CB -0.016 32.545 32.500 0.102 0.000 0.722 524 K HN 0.063 nan 8.250 nan 0.000 0.443 525 I N 0.945 121.575 120.570 0.101 0.000 2.406 525 I HA -0.183 3.985 4.170 -0.004 0.000 0.249 525 I C 2.442 178.589 176.117 0.050 0.000 1.122 525 I CA 0.772 62.120 61.300 0.081 0.000 1.431 525 I CB -0.111 37.884 38.000 -0.009 0.000 1.087 525 I HN 0.219 nan 8.210 nan 0.000 0.424 526 E N 1.643 121.865 120.200 0.036 0.000 2.068 526 E HA -0.252 4.095 4.350 -0.004 0.000 0.207 526 E C -0.621 175.995 176.600 0.028 0.000 1.032 526 E CA 2.109 58.525 56.400 0.026 0.000 0.839 526 E CB -0.772 28.941 29.700 0.021 0.000 0.758 526 E HN 0.328 nan 8.360 nan 0.000 0.457 527 P HA -0.103 nan 4.420 nan 0.000 0.229 527 P C 0.409 177.728 177.300 0.032 0.000 1.160 527 P CA 1.168 64.284 63.100 0.028 0.000 0.777 527 P CB -0.025 31.690 31.700 0.026 0.000 0.814 528 E N -0.131 120.097 120.200 0.047 0.000 2.274 528 E HA -0.017 4.330 4.350 -0.004 0.000 0.194 528 E C 2.011 178.636 176.600 0.041 0.000 0.996 528 E CA 0.459 56.892 56.400 0.055 0.000 0.840 528 E CB -0.390 29.370 29.700 0.099 0.000 0.772 528 E HN 0.305 nan 8.360 nan 0.000 0.491 529 L N 0.824 122.065 121.223 0.031 0.000 2.217 529 L HA -0.032 4.306 4.340 -0.004 0.000 0.211 529 L C 1.076 177.955 176.870 0.015 0.000 1.107 529 L CA 0.366 55.218 54.840 0.021 0.000 0.783 529 L CB -0.126 41.942 42.059 0.015 0.000 0.919 529 L HN 0.023 nan 8.230 nan 0.000 0.442 530 E N 0.029 120.238 120.200 0.015 0.000 2.413 530 E HA 0.346 4.693 4.350 -0.004 0.000 0.263 530 E C 0.528 177.134 176.600 0.009 0.000 1.015 530 E CA 0.928 57.334 56.400 0.010 0.000 0.916 530 E CB 0.475 30.181 29.700 0.010 0.000 0.947 530 E HN 0.240 nan 8.360 nan 0.000 0.440 531 G N 1.989 110.791 108.800 0.005 0.000 2.828 531 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.463 531 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.463 531 G C 0.516 175.417 174.900 0.003 0.000 1.394 531 G CA -0.092 45.010 45.100 0.003 0.000 0.862 531 G HN 0.802 nan 8.290 nan 0.000 0.540 532 S N -1.282 114.418 115.700 0.002 0.000 2.548 532 S HA 0.402 4.869 4.470 -0.004 0.000 0.215 532 S C 1.387 175.989 174.600 0.005 0.000 0.976 532 S CA 1.045 59.245 58.200 0.000 0.000 0.908 532 S CB -0.121 63.077 63.200 -0.003 0.000 0.781 532 S HN 2.285 nan 8.310 nan 0.000 0.519 533 S N 1.863 117.567 115.700 0.008 0.000 2.562 533 S HA 0.616 5.084 4.470 -0.004 0.000 0.281 533 S C 0.351 174.961 174.600 0.018 0.000 1.333 533 S CA -0.406 57.801 58.200 0.011 0.000 1.052 533 S CB 0.569 63.776 63.200 0.012 0.000 0.884 533 S HN 0.688 nan 8.310 nan 0.000 0.506 534 A N 3.138 125.969 122.820 0.019 0.000 2.477 534 A HA 0.487 4.805 4.320 -0.004 0.000 0.246 534 A C 0.035 177.640 177.584 0.034 0.000 1.078 534 A CA -0.615 51.438 52.037 0.026 0.000 0.770 534 A CB -0.085 18.929 19.000 0.023 0.000 1.011 534 A HN 0.962 nan 8.150 nan 0.000 0.494 535 V N 2.954 122.898 119.914 0.050 0.000 2.370 535 V HA 0.424 4.542 4.120 -0.004 0.000 0.279 535 V C 1.076 177.219 176.094 0.080 0.000 1.029 535 V CA 0.536 62.880 62.300 0.074 0.000 0.870 535 V CB 1.145 33.033 31.823 0.109 0.000 0.984 535 V HN 1.124 nan 8.190 nan 0.000 0.451 536 T N -1.503 113.084 114.554 0.056 0.000 3.111 536 T HA 0.009 4.357 4.350 -0.004 0.000 0.284 536 T C 1.358 176.063 174.700 0.009 0.000 0.983 536 T CA 0.426 62.550 62.100 0.041 0.000 0.900 536 T CB 0.203 69.083 68.868 0.020 0.000 1.132 536 T HN 0.626 nan 8.240 nan 0.000 0.531 537 S N 0.581 116.257 115.700 -0.041 0.000 2.561 537 S HA 0.106 4.574 4.470 -0.004 0.000 0.225 537 S C 0.649 175.031 174.600 -0.364 0.000 0.977 537 S CA -0.273 57.796 58.200 -0.219 0.000 0.926 537 S CB -0.539 62.468 63.200 -0.321 0.000 0.769 537 S HN 0.692 nan 8.310 nan 0.000 0.533 538 H N 1.503 120.577 119.070 0.008 0.000 2.960 538 H HA 0.337 4.891 4.556 -0.004 0.000 0.302 538 H C -0.356 174.975 175.328 0.005 0.000 1.515 538 H CA -0.580 55.472 56.048 0.006 0.000 1.431 538 H CB 0.216 29.982 29.762 0.007 0.000 1.890 538 H HN 0.380 nan 8.280 nan 0.000 0.762 539 D N -0.225 120.269 120.400 0.156 0.000 2.362 539 D HA -0.083 4.555 4.640 -0.004 0.000 0.238 539 D C 1.016 177.357 176.300 0.069 0.000 1.212 539 D CA 0.309 54.357 54.000 0.079 0.000 0.902 539 D CB 0.946 41.778 40.800 0.054 0.000 1.180 539 D HN 0.547 nan 8.370 nan 0.000 0.445 540 S N 0.247 115.970 115.700 0.040 0.000 2.419 540 S HA -0.215 4.253 4.470 -0.004 0.000 0.233 540 S C 1.989 176.602 174.600 0.021 0.000 1.016 540 S CA 1.196 59.415 58.200 0.031 0.000 0.974 540 S CB -0.274 62.938 63.200 0.019 0.000 0.786 540 S HN 0.568 nan 8.310 nan 0.000 0.492 541 S N 1.561 117.267 115.700 0.010 0.000 2.338 541 S HA -0.111 4.356 4.470 -0.004 0.000 0.218 541 S C 1.999 176.590 174.600 -0.014 0.000 1.032 541 S CA 1.855 60.050 58.200 -0.009 0.000 0.999 541 S CB -1.323 61.866 63.200 -0.018 0.000 0.905 541 S HN 0.681 nan 8.310 nan 0.000 0.439 542 T N 3.020 117.563 114.554 -0.019 0.000 2.665 542 T HA -0.104 4.244 4.350 -0.004 0.000 0.268 542 T C 1.740 176.418 174.700 -0.037 0.000 1.035 542 T CA 1.681 63.740 62.100 -0.069 0.000 1.151 542 T CB -0.687 68.095 68.868 -0.144 0.000 0.862 542 T HN 0.423 nan 8.240 nan 0.000 0.438 543 N N 1.007 119.727 118.700 0.035 0.000 2.120 543 N HA -0.044 4.694 4.740 -0.004 0.000 0.188 543 N C 2.190 177.729 175.510 0.048 0.000 1.024 543 N CA 1.383 54.472 53.050 0.065 0.000 0.852 543 N CB -0.936 37.600 38.487 0.082 0.000 1.003 543 N HN 0.512 nan 8.380 nan 0.000 0.424 544 G N 1.067 109.888 108.800 0.036 0.000 2.408 544 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.217 544 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.217 544 G C 1.693 176.629 174.900 0.061 0.000 1.150 544 G CA 0.312 45.437 45.100 0.041 0.000 0.776 544 G HN 0.220 nan 8.290 nan 0.000 0.542 545 L N 0.026 121.267 121.223 0.030 0.000 2.056 545 L HA 0.019 4.356 4.340 -0.004 0.000 0.207 545 L C 2.816 179.747 176.870 0.102 0.000 1.078 545 L CA 0.661 55.530 54.840 0.048 0.000 0.749 545 L CB -0.326 41.729 42.059 -0.007 0.000 0.901 545 L HN 0.177 nan 8.230 nan 0.000 0.433 546 I N -1.031 119.571 120.570 0.053 0.000 2.226 546 I HA -0.305 3.862 4.170 -0.004 0.000 0.245 546 I C 2.840 179.000 176.117 0.072 0.000 1.100 546 I CA 1.275 62.605 61.300 0.050 0.000 1.374 546 I CB -0.302 37.713 38.000 0.025 0.000 1.057 546 I HN 0.211 nan 8.210 nan 0.000 0.413 547 S N 0.649 116.399 115.700 0.084 0.000 2.370 547 S HA -0.249 4.218 4.470 -0.004 0.000 0.226 547 S C 2.065 176.726 174.600 0.101 0.000 1.033 547 S CA 1.505 59.752 58.200 0.080 0.000 1.011 547 S CB -0.442 62.806 63.200 0.080 0.000 0.852 547 S HN 0.437 nan 8.310 nan 0.000 0.457 548 F N 1.705 121.653 119.950 -0.004 0.000 2.134 548 F HA -0.016 4.509 4.527 -0.004 0.000 0.299 548 F C 1.848 177.645 175.800 -0.005 0.000 1.097 548 F CA 1.502 59.499 58.000 -0.005 0.000 1.264 548 F CB -0.408 38.588 39.000 -0.007 0.000 1.001 548 F HN 0.223 nan 8.300 nan 0.000 0.479 549 I N 0.420 121.044 120.570 0.089 0.000 2.163 549 I HA -0.352 3.815 4.170 -0.004 0.000 0.243 549 I C 2.356 178.426 176.117 -0.078 0.000 1.085 549 I CA 1.650 62.946 61.300 -0.007 0.000 1.347 549 I CB -0.483 37.549 38.000 0.052 0.000 1.044 549 I HN 0.078 nan 8.210 nan 0.000 0.408 550 K N 0.007 120.382 120.400 -0.042 0.000 2.097 550 K HA -0.220 4.098 4.320 -0.004 0.000 0.205 550 K C 2.144 178.695 176.600 -0.082 0.000 1.050 550 K CA 1.109 57.369 56.287 -0.045 0.000 0.938 550 K CB -0.212 32.280 32.500 -0.014 0.000 0.718 550 K HN 0.412 nan 8.250 nan 0.000 0.442 551 Q N 0.463 120.191 119.800 -0.119 0.000 2.123 551 Q HA -0.127 4.211 4.340 -0.004 0.000 0.199 551 Q C 1.715 177.588 176.000 -0.211 0.000 0.966 551 Q CA 1.095 56.812 55.803 -0.145 0.000 0.845 551 Q CB 0.387 29.043 28.738 -0.136 0.000 0.907 551 Q HN 0.246 nan 8.270 nan 0.000 0.439 552 Q N -0.146 119.454 119.800 -0.334 0.000 2.408 552 Q HA -0.024 4.313 4.340 -0.004 0.000 0.205 552 Q C 1.755 177.637 176.000 -0.197 0.000 0.919 552 Q CA 0.489 56.080 55.803 -0.353 0.000 0.932 552 Q CB 0.223 28.562 28.738 -0.664 0.000 1.058 552 Q HN 0.482 nan 8.270 nan 0.000 0.517 553 R N 0.015 120.429 120.500 -0.144 0.000 2.235 553 R HA -0.017 4.321 4.340 -0.004 0.000 0.213 553 R C 0.357 176.620 176.300 -0.061 0.000 1.059 553 R CA 1.186 57.236 56.100 -0.084 0.000 0.997 553 R CB 0.122 30.387 30.300 -0.059 0.000 0.884 553 R HN -0.039 nan 8.270 nan 0.000 0.462 554 D N 0.807 121.168 120.400 -0.065 0.000 2.379 554 D HA 0.035 4.673 4.640 -0.004 0.000 0.208 554 D C -0.168 176.105 176.300 -0.045 0.000 1.065 554 D CA 0.350 54.322 54.000 -0.046 0.000 0.848 554 D CB 0.557 41.333 40.800 -0.040 0.000 0.949 554 D HN 0.111 nan 8.370 nan 0.000 0.509 555 T N 1.530 116.048 114.554 -0.059 0.000 2.867 555 T HA 0.076 4.423 4.350 -0.004 0.000 0.297 555 T C 0.488 175.167 174.700 -0.035 0.000 0.989 555 T CA 0.144 62.213 62.100 -0.051 0.000 1.159 555 T CB 1.176 70.003 68.868 -0.068 0.000 0.928 555 T HN -0.173 nan 8.240 nan 0.000 0.538 556 K N 3.545 123.930 120.400 -0.025 0.000 2.262 556 K HA 0.427 4.745 4.320 -0.004 0.000 0.282 556 K C -0.140 176.452 176.600 -0.012 0.000 1.066 556 K CA -0.273 56.004 56.287 -0.016 0.000 0.901 556 K CB 0.411 32.903 32.500 -0.012 0.000 1.089 556 K HN 0.485 nan 8.250 nan 0.000 0.476 557 L N 0.000 121.217 121.223 -0.009 0.000 2.949 557 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 557 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 557 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502