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 2cxu_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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 A N -0.376 122.488 122.820 0.073 0.000 2.485 2 A HA 0.907 5.226 4.320 -0.002 0.000 0.292 2 A C 0.555 178.177 177.584 0.063 0.000 1.147 2 A CA 0.059 52.145 52.037 0.082 0.000 0.750 2 A CB 1.154 20.246 19.000 0.153 0.000 1.331 2 A HN 1.026 nan 8.150 nan 0.000 0.419 3 A N -0.282 122.571 122.820 0.054 0.000 1.892 3 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 3 A C 1.958 179.525 177.584 -0.028 0.000 1.188 3 A CA 2.258 54.306 52.037 0.018 0.000 0.631 3 A CB -0.821 18.190 19.000 0.018 0.000 0.822 3 A HN 1.464 nan 8.150 nan 0.000 0.447 4 L N 0.321 121.486 121.223 -0.096 0.000 2.017 4 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 4 L C 2.702 179.352 176.870 -0.367 0.000 1.073 4 L CA 3.034 57.678 54.840 -0.326 0.000 0.745 4 L CB -0.983 40.678 42.059 -0.664 0.000 0.894 4 L HN 0.553 nan 8.230 nan 0.000 0.432 5 T N -3.488 110.915 114.554 -0.252 0.000 2.995 5 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 5 T C 1.909 176.682 174.700 0.121 0.000 1.091 5 T CA 0.891 62.972 62.100 -0.032 0.000 1.128 5 T CB -0.442 68.473 68.868 0.077 0.000 0.891 5 T HN 0.331 nan 8.240 nan 0.000 0.492 6 R N 1.328 121.867 120.500 0.065 0.000 2.310 6 R HA 0.204 4.543 4.340 -0.002 0.000 0.202 6 R C 0.776 177.124 176.300 0.080 0.000 0.933 6 R CA -0.148 55.997 56.100 0.074 0.000 1.054 6 R CB -0.033 30.295 30.300 0.048 0.000 0.985 6 R HN 0.353 nan 8.270 nan 0.000 0.489 7 N N 1.715 120.470 118.700 0.093 0.000 2.458 7 N HA 0.026 4.765 4.740 -0.002 0.000 0.270 7 N C -1.816 173.780 175.510 0.143 0.000 1.102 7 N CA -1.580 51.529 53.050 0.098 0.000 0.967 7 N CB 1.481 40.016 38.487 0.079 0.000 1.078 7 N HN -0.109 nan 8.380 nan 0.000 0.471 8 P HA -0.097 nan 4.420 nan 0.000 0.219 8 P C 0.678 178.026 177.300 0.080 0.000 1.150 8 P CA 1.186 64.335 63.100 0.082 0.000 0.814 8 P CB 0.561 32.292 31.700 0.052 0.000 0.787 9 Q N -1.145 118.703 119.800 0.081 0.000 2.167 9 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 9 Q C 1.956 178.017 176.000 0.101 0.000 0.970 9 Q CA 1.197 57.040 55.803 0.066 0.000 0.855 9 Q CB -1.202 27.564 28.738 0.047 0.000 0.911 9 Q HN 0.238 nan 8.270 nan 0.000 0.438 10 F N 0.884 120.845 119.950 0.019 0.000 2.146 10 F HA -0.164 4.361 4.527 -0.002 0.000 0.298 10 F C 1.902 177.738 175.800 0.060 0.000 1.096 10 F CA 1.405 59.426 58.000 0.034 0.000 1.275 10 F CB -0.042 38.967 39.000 0.015 0.000 1.008 10 F HN 0.046 nan 8.300 nan 0.000 0.480 11 Q N 0.274 120.107 119.800 0.056 0.000 2.084 11 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 11 Q C 2.291 178.258 176.000 -0.055 0.000 0.978 11 Q CA 2.017 57.809 55.803 -0.019 0.000 0.844 11 Q CB -0.333 28.454 28.738 0.081 0.000 0.898 11 Q HN 0.424 nan 8.270 nan 0.000 0.426 12 K N 0.677 121.075 120.400 -0.004 0.000 2.057 12 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 12 K C 2.055 178.688 176.600 0.055 0.000 1.049 12 K CA 0.998 57.305 56.287 0.034 0.000 0.931 12 K CB -0.131 32.392 32.500 0.038 0.000 0.714 12 K HN 0.121 nan 8.250 nan 0.000 0.440 13 L N 1.207 122.419 121.223 -0.019 0.000 2.017 13 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 13 L C 2.214 179.140 176.870 0.093 0.000 1.073 13 L CA 1.310 56.170 54.840 0.034 0.000 0.745 13 L CB -0.502 41.542 42.059 -0.025 0.000 0.894 13 L HN 0.260 nan 8.230 nan 0.000 0.432 14 L N -0.261 120.833 121.223 -0.215 0.000 2.046 14 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 14 L C 2.501 179.380 176.870 0.015 0.000 1.077 14 L CA 2.084 56.797 54.840 -0.211 0.000 0.747 14 L CB -0.725 41.051 42.059 -0.472 0.000 0.896 14 L HN 0.538 nan 8.230 nan 0.000 0.432 15 E N -1.604 118.616 120.200 0.034 0.000 2.077 15 E HA -0.308 4.041 4.350 -0.002 0.000 0.193 15 E C 2.100 178.783 176.600 0.138 0.000 0.989 15 E CA 1.525 57.968 56.400 0.071 0.000 0.800 15 E CB -0.476 29.259 29.700 0.059 0.000 0.746 15 E HN 0.624 nan 8.360 nan 0.000 0.452 16 W N 1.166 122.491 121.300 0.042 0.000 2.358 16 W HA -0.214 4.444 4.660 -0.003 0.000 0.303 16 W C 2.423 179.013 176.519 0.118 0.000 1.208 16 W CA 1.988 59.378 57.345 0.076 0.000 1.274 16 W CB -0.350 29.163 29.460 0.088 0.000 1.138 16 W HN 0.260 nan 8.180 nan 0.000 0.515 17 H N 0.552 119.911 119.070 0.483 0.000 2.319 17 H HA -0.193 4.361 4.556 -0.002 0.000 0.299 17 H C 2.278 177.572 175.328 -0.057 0.000 1.092 17 H CA 2.334 58.526 56.048 0.239 0.000 1.302 17 H CB -0.309 29.410 29.762 -0.070 0.000 1.373 17 H HN 0.132 nan 8.280 nan 0.000 0.497 18 R N -0.030 120.505 120.500 0.059 0.000 2.091 18 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 18 R C 2.505 178.721 176.300 -0.140 0.000 1.136 18 R CA 1.616 57.697 56.100 -0.032 0.000 0.959 18 R CB -0.212 30.093 30.300 0.007 0.000 0.856 18 R HN 0.381 nan 8.270 nan 0.000 0.437 19 A N -0.297 122.413 122.820 -0.183 0.000 1.975 19 A HA 0.010 4.329 4.320 -0.002 0.000 0.215 19 A C 1.391 178.755 177.584 -0.367 0.000 1.170 19 A CA 1.020 52.910 52.037 -0.246 0.000 0.656 19 A CB 0.098 18.953 19.000 -0.241 0.000 0.821 19 A HN 0.340 nan 8.150 nan 0.000 0.449 20 N N -1.002 117.359 118.700 -0.566 0.000 2.239 20 N HA -0.038 4.701 4.740 -0.002 0.000 0.208 20 N C 1.709 176.945 175.510 -0.456 0.000 1.200 20 N CA 1.060 53.676 53.050 -0.723 0.000 0.895 20 N CB 0.184 37.702 38.487 -1.615 0.000 1.085 20 N HN 0.514 nan 8.380 nan 0.000 0.500 21 S N 1.351 116.835 115.700 -0.359 0.000 2.382 21 S HA -0.056 4.413 4.470 -0.002 0.000 0.228 21 S C 2.157 176.731 174.600 -0.042 0.000 1.027 21 S CA 1.048 59.160 58.200 -0.147 0.000 0.991 21 S CB -0.307 62.446 63.200 -0.745 0.000 0.823 21 S HN 0.244 nan 8.310 nan 0.000 0.469 22 A N 2.455 125.202 122.820 -0.121 0.000 2.024 22 A HA -0.111 4.208 4.320 -0.002 0.000 0.220 22 A C 1.935 179.521 177.584 0.004 0.000 1.164 22 A CA 1.633 53.650 52.037 -0.034 0.000 0.643 22 A CB -1.016 17.947 19.000 -0.061 0.000 0.806 22 A HN 0.793 nan 8.150 nan 0.000 0.451 23 N N -0.911 117.778 118.700 -0.019 0.000 2.422 23 N HA 0.183 4.922 4.740 -0.002 0.000 0.181 23 N C -0.299 175.254 175.510 0.072 0.000 1.080 23 N CA -0.228 52.827 53.050 0.008 0.000 0.893 23 N CB 0.015 38.479 38.487 -0.037 0.000 0.973 23 N HN 0.378 nan 8.380 nan 0.000 0.456 24 L N 1.644 122.948 121.223 0.134 0.000 2.369 24 L HA 0.177 4.516 4.340 -0.002 0.000 0.279 24 L C -0.366 176.604 176.870 0.166 0.000 1.108 24 L CA 0.198 55.158 54.840 0.200 0.000 0.852 24 L CB 0.467 42.731 42.059 0.341 0.000 1.169 24 L HN -0.078 nan 8.230 nan 0.000 0.452 25 K N 3.380 123.858 120.400 0.131 0.000 2.463 25 K HA 0.329 4.648 4.320 -0.002 0.000 0.255 25 K C 0.540 177.214 176.600 0.123 0.000 0.942 25 K CA -0.464 55.892 56.287 0.116 0.000 0.814 25 K CB 1.992 34.545 32.500 0.088 0.000 1.122 25 K HN 0.388 nan 8.250 nan 0.000 0.425 26 L N 1.604 122.912 121.223 0.142 0.000 2.013 26 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 26 L C 2.261 179.280 176.870 0.250 0.000 1.073 26 L CA 1.526 56.487 54.840 0.202 0.000 0.753 26 L CB -0.257 41.917 42.059 0.192 0.000 0.890 26 L HN 0.631 nan 8.230 nan 0.000 0.432 27 R N 0.082 120.671 120.500 0.149 0.000 2.113 27 R HA -0.237 4.102 4.340 -0.002 0.000 0.244 27 R C 2.226 178.608 176.300 0.137 0.000 1.142 27 R CA 2.109 58.279 56.100 0.116 0.000 0.953 27 R CB -0.334 30.004 30.300 0.063 0.000 0.860 27 R HN 0.490 nan 8.270 nan 0.000 0.438 28 E N 0.213 120.478 120.200 0.107 0.000 2.106 28 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 28 E C 2.110 178.751 176.600 0.069 0.000 0.984 28 E CA 0.806 57.254 56.400 0.081 0.000 0.806 28 E CB -0.023 29.715 29.700 0.064 0.000 0.750 28 E HN 0.278 nan 8.360 nan 0.000 0.458 29 L N -0.248 121.009 121.223 0.058 0.000 2.046 29 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 29 L C 2.131 178.924 176.870 -0.129 0.000 1.077 29 L CA 1.104 55.906 54.840 -0.063 0.000 0.747 29 L CB -0.292 41.675 42.059 -0.152 0.000 0.896 29 L HN 0.129 nan 8.230 nan 0.000 0.432 30 F N -0.278 119.652 119.950 -0.033 0.000 2.206 30 F HA -0.126 4.402 4.527 0.003 0.000 0.298 30 F C 2.690 178.486 175.800 -0.006 0.000 1.090 30 F CA 0.942 58.927 58.000 -0.024 0.000 1.323 30 F CB -0.102 38.883 39.000 -0.025 0.000 1.028 30 F HN 0.003 nan 8.300 nan 0.000 0.492 31 E N 0.077 120.379 120.200 0.171 0.000 2.106 31 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 31 E C 2.309 178.947 176.600 0.063 0.000 0.984 31 E CA 1.080 57.540 56.400 0.100 0.000 0.806 31 E CB -0.374 29.371 29.700 0.076 0.000 0.750 31 E HN 0.332 nan 8.360 nan 0.000 0.458 32 A N 0.776 123.622 122.820 0.043 0.000 2.167 32 A HA -0.079 4.240 4.320 -0.002 0.000 0.214 32 A C 0.468 178.064 177.584 0.019 0.000 1.151 32 A CA 0.757 52.810 52.037 0.026 0.000 0.735 32 A CB 0.192 19.203 19.000 0.019 0.000 0.802 32 A HN 0.068 nan 8.150 nan 0.000 0.467 33 D N -1.748 118.659 120.400 0.012 0.000 2.319 33 D HA 0.247 4.886 4.640 -0.002 0.000 0.237 33 D C -2.287 174.032 176.300 0.031 0.000 1.353 33 D CA -1.333 52.672 54.000 0.009 0.000 0.992 33 D CB 1.399 42.186 40.800 -0.021 0.000 1.368 33 D HN -0.061 nan 8.370 nan 0.000 0.564 34 P HA -0.035 nan 4.420 nan 0.000 0.230 34 P C 0.529 177.891 177.300 0.104 0.000 1.158 34 P CA 0.512 63.665 63.100 0.088 0.000 0.769 34 P CB 0.541 32.282 31.700 0.068 0.000 0.807 35 E N -0.349 119.900 120.200 0.081 0.000 2.465 35 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 35 E C 1.890 178.554 176.600 0.106 0.000 1.053 35 E CA -0.106 56.349 56.400 0.093 0.000 0.869 35 E CB -0.232 29.505 29.700 0.063 0.000 0.977 35 E HN 0.296 nan 8.360 nan 0.000 0.483 36 R N 0.062 120.602 120.500 0.066 0.000 2.080 36 R HA -0.183 4.156 4.340 -0.002 0.000 0.236 36 R C 2.120 178.480 176.300 0.099 0.000 1.137 36 R CA 1.446 57.528 56.100 -0.029 0.000 0.943 36 R CB -0.374 29.616 30.300 -0.516 0.000 0.846 36 R HN 0.162 nan 8.270 nan 0.000 0.431 37 F N 1.942 121.929 119.950 0.062 0.000 2.095 37 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 37 F C 1.802 177.637 175.800 0.059 0.000 1.104 37 F CA 1.861 59.922 58.000 0.101 0.000 1.232 37 F CB -0.463 38.622 39.000 0.142 0.000 0.987 37 F HN 0.097 nan 8.300 nan 0.000 0.475 38 N N 0.869 119.556 118.700 -0.023 0.000 2.149 38 N HA -0.191 4.548 4.740 -0.002 0.000 0.188 38 N C 1.317 176.711 175.510 -0.194 0.000 1.019 38 N CA 1.523 54.486 53.050 -0.145 0.000 0.857 38 N CB -0.655 37.852 38.487 0.034 0.000 0.997 38 N HN 0.396 nan 8.380 nan 0.000 0.426 39 N N -0.450 118.187 118.700 -0.105 0.000 2.424 39 N HA 0.025 4.764 4.740 -0.002 0.000 0.178 39 N C -0.136 175.089 175.510 -0.475 0.000 1.060 39 N CA 0.358 53.281 53.050 -0.212 0.000 0.901 39 N CB 0.078 38.485 38.487 -0.134 0.000 0.979 39 N HN 0.184 nan 8.380 nan 0.000 0.451 40 F N 0.320 120.003 119.950 -0.444 0.000 2.879 40 F HA 0.325 4.852 4.527 -0.000 0.000 0.354 40 F C 0.272 175.275 175.800 -1.328 0.000 1.291 40 F CA -0.674 56.790 58.000 -0.894 0.000 1.238 40 F CB 0.205 38.797 39.000 -0.680 0.000 1.005 40 F HN -0.213 nan 8.300 nan 0.000 0.508 41 S N -0.107 115.198 115.700 -0.657 0.000 2.570 41 S HA 0.851 5.320 4.470 -0.002 0.000 0.270 41 S C -1.334 173.212 174.600 -0.090 0.000 1.149 41 S CA -0.824 57.141 58.200 -0.393 0.000 0.837 41 S CB 2.087 64.893 63.200 -0.656 0.000 1.124 41 S HN 0.110 nan 8.310 nan 0.000 0.465 42 L N 2.284 123.556 121.223 0.082 0.000 2.372 42 L HA 0.535 4.874 4.340 -0.002 0.000 0.274 42 L C -0.684 176.258 176.870 0.118 0.000 0.988 42 L CA -0.738 54.173 54.840 0.119 0.000 0.833 42 L CB 1.818 43.993 42.059 0.194 0.000 1.236 42 L HN 0.738 nan 8.230 nan 0.000 0.410 43 N N 4.996 123.762 118.700 0.110 0.000 2.558 43 N HA 0.339 5.078 4.740 -0.002 0.000 0.233 43 N C -1.014 174.592 175.510 0.161 0.000 1.038 43 N CA -0.291 52.857 53.050 0.164 0.000 0.934 43 N CB 0.628 39.224 38.487 0.182 0.000 1.175 43 N HN 0.536 nan 8.380 nan 0.000 0.512 44 L N 2.499 123.797 121.223 0.125 0.000 2.281 44 L HA 0.277 4.616 4.340 -0.002 0.000 0.285 44 L C 0.613 177.389 176.870 -0.155 0.000 1.074 44 L CA -0.653 54.230 54.840 0.072 0.000 0.817 44 L CB 0.490 42.597 42.059 0.080 0.000 1.168 44 L HN 0.371 nan 8.230 nan 0.000 0.434 45 N N 1.657 120.230 118.700 -0.211 0.000 2.462 45 N HA 0.090 4.829 4.740 -0.002 0.000 0.242 45 N C 0.848 176.142 175.510 -0.360 0.000 1.010 45 N CA -0.314 52.387 53.050 -0.582 0.000 0.939 45 N CB 1.308 39.508 38.487 -0.478 0.000 1.127 45 N HN 0.647 nan 8.380 nan 0.000 0.509 46 T N 0.569 114.736 114.554 -0.646 0.000 3.100 46 T HA 0.050 4.399 4.350 -0.002 0.000 0.253 46 T C 0.857 175.277 174.700 -0.465 0.000 1.118 46 T CA 0.201 61.727 62.100 -0.958 0.000 1.058 46 T CB -0.193 68.047 68.868 -1.047 0.000 0.953 46 T HN 0.570 nan 8.240 nan 0.000 0.515 47 N N 0.946 119.414 118.700 -0.387 0.000 2.936 47 N HA -0.194 4.545 4.740 -0.002 0.000 0.236 47 N C -0.323 174.715 175.510 -0.788 0.000 0.930 47 N CA 1.538 54.319 53.050 -0.448 0.000 0.966 47 N CB -1.670 36.602 38.487 -0.359 0.000 1.090 47 N HN 0.748 nan 8.380 nan 0.000 0.592 48 H N -1.053 117.732 119.070 -0.475 0.000 2.651 48 H HA 0.571 5.126 4.556 -0.002 0.000 0.241 48 H C 0.990 176.136 175.328 -0.303 0.000 1.225 48 H CA 0.456 56.183 56.048 -0.535 0.000 0.942 48 H CB 0.253 29.281 29.762 -1.223 0.000 1.996 48 H HN 0.478 nan 8.280 nan 0.000 0.600 49 G N 0.601 109.336 108.800 -0.107 0.000 2.459 49 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.685 49 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.685 49 G C -1.677 173.229 174.900 0.009 0.000 1.303 49 G CA -1.107 44.021 45.100 0.047 0.000 0.907 49 G HN 0.329 nan 8.290 nan 0.000 0.632 50 H N -0.875 118.192 119.070 -0.004 0.000 2.479 50 H HA 0.739 5.294 4.556 -0.002 0.000 0.335 50 H C 0.424 175.795 175.328 0.072 0.000 1.142 50 H CA -0.358 55.694 56.048 0.007 0.000 1.234 50 H CB 1.442 31.224 29.762 0.033 0.000 1.503 50 H HN 0.537 nan 8.280 nan 0.000 0.510 51 I N 3.367 124.020 120.570 0.138 0.000 2.411 51 I HA 0.112 4.282 4.170 -0.002 0.000 0.284 51 I C -0.958 175.279 176.117 0.201 0.000 1.012 51 I CA -0.794 60.621 61.300 0.192 0.000 1.119 51 I CB 1.325 39.385 38.000 0.100 0.000 1.261 51 I HN 0.193 nan 8.210 nan 0.000 0.448 52 L N 8.789 130.159 121.223 0.245 0.000 2.257 52 L HA 0.427 4.766 4.340 -0.002 0.000 0.290 52 L C -0.507 176.517 176.870 0.257 0.000 1.044 52 L CA -0.128 54.853 54.840 0.236 0.000 0.810 52 L CB 1.212 43.420 42.059 0.248 0.000 1.193 52 L HN 0.323 nan 8.230 nan 0.000 0.425 53 V N 4.908 124.963 119.914 0.235 0.000 2.288 53 V HA 0.250 4.369 4.120 -0.002 0.000 0.266 53 V C -0.312 175.963 176.094 0.302 0.000 1.048 53 V CA -0.570 61.892 62.300 0.271 0.000 0.842 53 V CB 0.741 32.706 31.823 0.236 0.000 1.064 53 V HN 0.710 nan 8.190 nan 0.000 0.472 54 D N 4.241 124.821 120.400 0.301 0.000 2.428 54 D HA 0.183 4.822 4.640 -0.002 0.000 0.221 54 D C 0.300 176.775 176.300 0.292 0.000 1.123 54 D CA -0.490 53.661 54.000 0.251 0.000 0.869 54 D CB 0.796 41.811 40.800 0.358 0.000 1.032 54 D HN 0.642 nan 8.370 nan 0.000 0.506 55 Y N 1.442 121.864 120.300 0.203 0.000 2.658 55 Y HA 0.227 4.776 4.550 -0.002 0.000 0.276 55 Y C 1.572 177.612 175.900 0.235 0.000 1.167 55 Y CA -0.205 58.026 58.100 0.219 0.000 1.230 55 Y CB -0.344 38.235 38.460 0.199 0.000 1.144 55 Y HN 0.216 nan 8.280 nan 0.000 0.529 56 S N 0.350 116.080 115.700 0.050 0.000 2.428 56 S HA -0.069 4.400 4.470 -0.002 0.000 0.230 56 S C 1.108 175.815 174.600 0.180 0.000 1.014 56 S CA 0.367 58.577 58.200 0.017 0.000 0.957 56 S CB -0.309 62.972 63.200 0.136 0.000 0.784 56 S HN 0.503 nan 8.310 nan 0.000 0.499 57 K N 1.842 122.430 120.400 0.313 0.000 2.968 57 K HA 0.256 4.575 4.320 -0.002 0.000 0.249 57 K C -0.706 176.036 176.600 0.237 0.000 1.062 57 K CA -0.091 56.380 56.287 0.308 0.000 1.215 57 K CB -0.427 32.152 32.500 0.131 0.000 1.097 57 K HN 0.459 nan 8.250 nan 0.000 0.462 58 N N 0.242 119.084 118.700 0.238 0.000 2.404 58 N HA 0.265 5.004 4.740 -0.002 0.000 0.297 58 N C -0.567 175.109 175.510 0.275 0.000 1.163 58 N CA -0.635 52.612 53.050 0.329 0.000 0.864 58 N CB 1.447 40.183 38.487 0.416 0.000 1.247 58 N HN -0.012 nan 8.380 nan 0.000 0.510 59 L N 2.236 123.721 121.223 0.436 0.000 2.416 59 L HA 0.205 4.544 4.340 -0.002 0.000 0.243 59 L C -0.655 176.488 176.870 0.456 0.000 1.373 59 L CA -0.334 54.775 54.840 0.449 0.000 1.227 59 L CB -1.018 41.371 42.059 0.551 0.000 1.428 59 L HN 0.293 nan 8.230 nan 0.000 0.425 60 V N -2.059 117.944 119.914 0.148 0.000 2.925 60 V HA 0.820 4.939 4.120 -0.002 0.000 0.311 60 V C -0.082 175.954 176.094 -0.097 0.000 1.104 60 V CA -0.613 61.656 62.300 -0.051 0.000 0.954 60 V CB 1.883 33.644 31.823 -0.104 0.000 1.022 60 V HN 0.291 nan 8.190 nan 0.000 0.427 61 S N 2.012 117.664 115.700 -0.081 0.000 2.739 61 S HA 0.510 4.979 4.470 -0.002 0.000 0.306 61 S C 0.823 175.510 174.600 0.146 0.000 1.115 61 S CA -0.174 58.035 58.200 0.015 0.000 0.985 61 S CB 1.826 65.046 63.200 0.033 0.000 1.133 61 S HN 1.027 nan 8.310 nan 0.000 0.541 62 K N 0.385 120.931 120.400 0.243 0.000 2.074 62 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 62 K C 1.583 178.131 176.600 -0.086 0.000 1.048 62 K CA 2.046 58.380 56.287 0.079 0.000 0.926 62 K CB -0.366 32.158 32.500 0.040 0.000 0.713 62 K HN 0.666 nan 8.250 nan 0.000 0.444 63 E N 0.064 120.187 120.200 -0.129 0.000 2.077 63 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 63 E C 1.905 178.231 176.600 -0.456 0.000 0.989 63 E CA 1.127 57.379 56.400 -0.247 0.000 0.800 63 E CB -0.077 29.500 29.700 -0.204 0.000 0.746 63 E HN 0.088 nan 8.360 nan 0.000 0.452 64 V N 0.582 120.132 119.914 -0.606 0.000 2.358 64 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 64 V C 2.106 177.871 176.094 -0.547 0.000 1.047 64 V CA 1.456 63.267 62.300 -0.815 0.000 1.035 64 V CB -0.394 30.813 31.823 -1.027 0.000 0.658 64 V HN 0.319 nan 8.190 nan 0.000 0.452 65 M N -0.621 118.777 119.600 -0.336 0.000 2.159 65 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 65 M C 2.208 178.376 176.300 -0.220 0.000 1.063 65 M CA 1.608 56.768 55.300 -0.234 0.000 1.110 65 M CB -1.258 31.271 32.600 -0.118 0.000 1.374 65 M HN 0.406 nan 8.290 nan 0.000 0.411 66 Q N -0.476 119.195 119.800 -0.214 0.000 2.084 66 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 66 Q C 2.165 178.061 176.000 -0.173 0.000 0.978 66 Q CA 1.427 57.126 55.803 -0.174 0.000 0.844 66 Q CB -0.103 28.544 28.738 -0.152 0.000 0.898 66 Q HN 0.481 nan 8.270 nan 0.000 0.426 67 M N -0.048 119.415 119.600 -0.227 0.000 2.159 67 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 67 M C 2.049 178.257 176.300 -0.152 0.000 1.063 67 M CA 1.312 56.495 55.300 -0.195 0.000 1.110 67 M CB -0.198 32.242 32.600 -0.267 0.000 1.374 67 M HN 0.248 nan 8.290 nan 0.000 0.411 68 L N -0.822 120.284 121.223 -0.196 0.000 2.027 68 L HA -0.176 4.163 4.340 -0.002 0.000 0.206 68 L C 2.416 179.224 176.870 -0.105 0.000 1.074 68 L CA 0.848 55.605 54.840 -0.138 0.000 0.745 68 L CB -0.626 41.321 42.059 -0.188 0.000 0.898 68 L HN 0.094 nan 8.230 nan 0.000 0.433 69 V N -0.154 119.687 119.914 -0.122 0.000 2.343 69 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 69 V C 2.358 178.405 176.094 -0.078 0.000 1.051 69 V CA 1.854 64.094 62.300 -0.100 0.000 1.036 69 V CB -0.477 31.281 31.823 -0.109 0.000 0.654 69 V HN 0.451 nan 8.190 nan 0.000 0.451 70 E N -0.328 119.825 120.200 -0.078 0.000 2.110 70 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 70 E C 2.094 178.672 176.600 -0.036 0.000 0.988 70 E CA 1.354 57.720 56.400 -0.057 0.000 0.804 70 E CB -0.223 29.444 29.700 -0.056 0.000 0.745 70 E HN 0.435 nan 8.360 nan 0.000 0.458 71 L N 0.770 121.977 121.223 -0.028 0.000 2.046 71 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 71 L C 2.156 179.013 176.870 -0.021 0.000 1.077 71 L CA 1.951 56.792 54.840 0.002 0.000 0.747 71 L CB -0.630 41.456 42.059 0.045 0.000 0.896 71 L HN 0.045 nan 8.230 nan 0.000 0.432 72 A N -0.502 122.293 122.820 -0.041 0.000 1.883 72 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 72 A C 2.351 179.910 177.584 -0.042 0.000 1.186 72 A CA 2.138 54.145 52.037 -0.050 0.000 0.624 72 A CB -0.541 18.429 19.000 -0.050 0.000 0.822 72 A HN 0.517 nan 8.150 nan 0.000 0.444 73 K N 0.094 120.468 120.400 -0.043 0.000 2.026 73 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 73 K C 2.268 178.848 176.600 -0.033 0.000 1.048 73 K CA 1.694 57.955 56.287 -0.042 0.000 0.929 73 K CB -0.246 32.225 32.500 -0.048 0.000 0.713 73 K HN 0.638 nan 8.250 nan 0.000 0.439 74 S N 0.449 116.134 115.700 -0.025 0.000 2.607 74 S HA 0.035 4.504 4.470 -0.002 0.000 0.224 74 S C 1.478 176.069 174.600 -0.015 0.000 0.969 74 S CA 0.328 58.519 58.200 -0.015 0.000 0.927 74 S CB 0.102 63.299 63.200 -0.004 0.000 0.772 74 S HN 0.120 nan 8.310 nan 0.000 0.533 75 R N 0.558 121.043 120.500 -0.025 0.000 2.334 75 R HA 0.281 4.620 4.340 -0.002 0.000 0.216 75 R C 1.409 177.690 176.300 -0.032 0.000 0.905 75 R CA 0.557 56.637 56.100 -0.034 0.000 1.064 75 R CB -0.316 29.950 30.300 -0.057 0.000 1.046 75 R HN 0.620 nan 8.270 nan 0.000 0.508 76 G N 0.635 109.420 108.800 -0.025 0.000 2.132 76 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.228 76 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.228 76 G C 0.861 175.760 174.900 -0.002 0.000 1.000 76 G CA 0.323 45.415 45.100 -0.015 0.000 0.693 76 G HN 0.162 nan 8.290 nan 0.000 0.515 77 V N 0.112 120.021 119.914 -0.009 0.000 2.332 77 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 77 V C 2.646 178.769 176.094 0.049 0.000 1.055 77 V CA 2.859 65.178 62.300 0.032 0.000 1.038 77 V CB -0.379 31.460 31.823 0.027 0.000 0.651 77 V HN 0.662 nan 8.190 nan 0.000 0.450 78 E N 0.184 120.369 120.200 -0.026 0.000 2.077 78 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 78 E C 2.346 178.903 176.600 -0.071 0.000 0.989 78 E CA 1.317 57.663 56.400 -0.091 0.000 0.800 78 E CB -0.322 29.309 29.700 -0.116 0.000 0.746 78 E HN 0.607 nan 8.360 nan 0.000 0.452 79 A N 1.636 124.438 122.820 -0.029 0.000 1.898 79 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 79 A C 2.421 180.034 177.584 0.049 0.000 1.181 79 A CA 1.633 53.664 52.037 -0.011 0.000 0.620 79 A CB -0.626 18.369 19.000 -0.007 0.000 0.819 79 A HN 0.282 nan 8.150 nan 0.000 0.442 80 A N -0.161 122.728 122.820 0.116 0.000 1.902 80 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 80 A C 2.281 180.119 177.584 0.424 0.000 1.181 80 A CA 1.816 54.010 52.037 0.261 0.000 0.623 80 A CB -0.559 18.584 19.000 0.239 0.000 0.818 80 A HN 0.567 nan 8.150 nan 0.000 0.443 81 R N -0.295 120.419 120.500 0.357 0.000 2.083 81 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 81 R C 1.370 177.660 176.300 -0.016 0.000 1.137 81 R CA 2.060 58.228 56.100 0.113 0.000 0.951 81 R CB -0.501 29.653 30.300 -0.244 0.000 0.851 81 R HN 0.427 nan 8.270 nan 0.000 0.434 82 D N 0.428 120.771 120.400 -0.094 0.000 2.144 82 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 82 D C 1.570 177.866 176.300 -0.007 0.000 0.984 82 D CA 0.996 54.930 54.000 -0.110 0.000 0.834 82 D CB -0.430 40.289 40.800 -0.135 0.000 0.955 82 D HN 0.281 nan 8.370 nan 0.000 0.465 83 N N 0.229 118.949 118.700 0.033 0.000 2.120 83 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 83 N C 1.783 177.304 175.510 0.018 0.000 1.024 83 N CA 0.481 53.555 53.050 0.040 0.000 0.852 83 N CB -0.348 38.189 38.487 0.083 0.000 1.003 83 N HN 0.271 nan 8.380 nan 0.000 0.424 84 M N -0.518 119.101 119.600 0.032 0.000 2.067 84 M HA -0.131 4.348 4.480 -0.002 0.000 0.260 84 M C 1.346 177.521 176.300 -0.209 0.000 1.069 84 M CA 1.598 56.819 55.300 -0.132 0.000 1.117 84 M CB -0.135 32.283 32.600 -0.303 0.000 1.334 84 M HN -0.049 nan 8.290 nan 0.000 0.407 85 F N 0.234 120.021 119.950 -0.272 0.000 2.365 85 F HA -0.132 4.394 4.527 -0.002 0.000 0.300 85 F C 2.696 178.357 175.800 -0.231 0.000 1.090 85 F CA 1.561 59.402 58.000 -0.265 0.000 1.408 85 F CB -0.466 38.376 39.000 -0.262 0.000 1.060 85 F HN 0.370 nan 8.300 nan 0.000 0.534 86 S N -1.203 114.477 115.700 -0.033 0.000 2.575 86 S HA 0.358 4.827 4.470 -0.002 0.000 0.215 86 S C 1.665 176.183 174.600 -0.138 0.000 0.966 86 S CA 0.352 58.505 58.200 -0.079 0.000 0.911 86 S CB 0.055 63.221 63.200 -0.056 0.000 0.780 86 S HN 0.518 nan 8.310 nan 0.000 0.514 87 G N 0.851 109.539 108.800 -0.187 0.000 2.141 87 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.242 87 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.242 87 G C 0.074 174.892 174.900 -0.137 0.000 0.982 87 G CA 0.033 44.994 45.100 -0.231 0.000 0.662 87 G HN 0.624 nan 8.290 nan 0.000 0.527 88 S N 0.166 115.817 115.700 -0.081 0.000 2.568 88 S HA 0.270 4.739 4.470 -0.002 0.000 0.282 88 S C 0.888 175.488 174.600 -0.000 0.000 1.338 88 S CA 0.084 58.270 58.200 -0.023 0.000 1.045 88 S CB 0.808 64.014 63.200 0.010 0.000 0.873 88 S HN 0.396 nan 8.310 nan 0.000 0.516 89 K N 2.595 123.020 120.400 0.042 0.000 2.480 89 K HA 0.113 4.432 4.320 -0.002 0.000 0.241 89 K C 1.092 177.776 176.600 0.140 0.000 1.261 89 K CA -0.019 56.316 56.287 0.080 0.000 1.193 89 K CB -0.631 31.925 32.500 0.094 0.000 1.598 89 K HN 0.619 nan 8.250 nan 0.000 0.278 90 I N -2.236 118.414 120.570 0.134 0.000 2.928 90 I HA -0.070 4.099 4.170 -0.002 0.000 0.266 90 I C 0.737 177.030 176.117 0.294 0.000 1.234 90 I CA 0.322 61.769 61.300 0.246 0.000 1.483 90 I CB -0.107 38.045 38.000 0.253 0.000 1.097 90 I HN 0.109 nan 8.210 nan 0.000 0.455 91 N N 1.848 120.656 118.700 0.180 0.000 2.671 91 N HA -0.044 4.695 4.740 -0.002 0.000 0.274 91 N C 0.599 176.170 175.510 0.101 0.000 1.188 91 N CA -0.293 52.832 53.050 0.125 0.000 1.065 91 N CB -0.096 38.480 38.487 0.148 0.000 1.415 91 N HN 0.542 nan 8.380 nan 0.000 0.511 92 Y N 0.519 120.944 120.300 0.209 0.000 2.457 92 Y HA 0.045 4.594 4.550 -0.002 0.000 0.292 92 Y C 2.133 178.143 175.900 0.184 0.000 1.125 92 Y CA 0.923 59.124 58.100 0.168 0.000 1.254 92 Y CB -1.002 37.540 38.460 0.137 0.000 1.012 92 Y HN 0.317 nan 8.280 nan 0.000 0.555 93 T N -1.894 112.745 114.554 0.143 0.000 2.951 93 T HA -0.061 4.288 4.350 -0.002 0.000 0.268 93 T C 1.218 176.132 174.700 0.357 0.000 1.073 93 T CA 1.365 63.647 62.100 0.303 0.000 1.134 93 T CB -0.276 68.856 68.868 0.440 0.000 0.884 93 T HN 0.572 nan 8.240 nan 0.000 0.479 94 E N 0.631 121.000 120.200 0.280 0.000 2.498 94 E HA 0.132 4.481 4.350 -0.002 0.000 0.203 94 E C -0.127 176.587 176.600 0.190 0.000 1.013 94 E CA 0.018 56.569 56.400 0.253 0.000 0.927 94 E CB 0.189 29.986 29.700 0.163 0.000 1.012 94 E HN 0.423 nan 8.360 nan 0.000 0.482 95 D N 1.615 122.127 120.400 0.186 0.000 2.737 95 D HA -0.190 4.449 4.640 -0.002 0.000 0.238 95 D C -0.905 175.482 176.300 0.146 0.000 1.157 95 D CA 0.802 54.900 54.000 0.163 0.000 0.694 95 D CB -0.657 40.230 40.800 0.144 0.000 1.021 95 D HN 0.107 nan 8.370 nan 0.000 0.420 96 R N -0.200 120.388 120.500 0.147 0.000 2.795 96 R HA 0.832 5.171 4.340 -0.002 0.000 0.275 96 R C 0.070 176.446 176.300 0.128 0.000 0.981 96 R CA -0.483 55.709 56.100 0.153 0.000 0.917 96 R CB 1.622 32.020 30.300 0.162 0.000 1.202 96 R HN 0.160 nan 8.270 nan 0.000 0.469 97 A N 1.279 124.180 122.820 0.135 0.000 2.327 97 A HA 0.413 4.732 4.320 -0.002 0.000 0.255 97 A C -0.363 177.244 177.584 0.037 0.000 1.099 97 A CA -0.225 51.834 52.037 0.035 0.000 0.801 97 A CB 0.613 19.564 19.000 -0.081 0.000 1.062 97 A HN 0.371 nan 8.150 nan 0.000 0.496 98 V N 1.450 121.274 119.914 -0.150 0.000 2.385 98 V HA 0.309 4.428 4.120 -0.002 0.000 0.277 98 V C -0.315 175.540 176.094 -0.398 0.000 1.012 98 V CA 0.126 62.247 62.300 -0.300 0.000 0.832 98 V CB 0.580 31.943 31.823 -0.766 0.000 1.028 98 V HN 0.707 nan 8.190 nan 0.000 0.436 99 L N 4.785 125.914 121.223 -0.156 0.000 3.193 99 L HA 0.298 4.637 4.340 -0.002 0.000 0.305 99 L C 1.807 178.654 176.870 -0.038 0.000 1.299 99 L CA -0.272 54.385 54.840 -0.305 0.000 0.904 99 L CB 0.183 41.849 42.059 -0.656 0.000 1.331 99 L HN 0.806 nan 8.230 nan 0.000 0.588 100 H N -0.570 118.521 119.070 0.035 0.000 2.456 100 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 100 H C 1.954 177.215 175.328 -0.112 0.000 1.079 100 H CA 1.652 57.756 56.048 0.094 0.000 1.322 100 H CB -0.616 29.238 29.762 0.154 0.000 1.388 100 H HN 0.434 nan 8.280 nan 0.000 0.538 101 V N -0.351 119.266 119.914 -0.494 0.000 2.594 101 V HA -0.036 4.083 4.120 -0.002 0.000 0.253 101 V C 2.791 178.726 176.094 -0.266 0.000 1.069 101 V CA 1.340 63.376 62.300 -0.441 0.000 1.082 101 V CB -1.163 30.169 31.823 -0.818 0.000 0.680 101 V HN 0.482 nan 8.190 nan 0.000 0.469 102 A N 0.849 123.517 122.820 -0.252 0.000 1.930 102 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 102 A C 2.201 179.782 177.584 -0.004 0.000 1.175 102 A CA 1.867 53.795 52.037 -0.183 0.000 0.627 102 A CB -0.637 18.138 19.000 -0.375 0.000 0.815 102 A HN 0.592 nan 8.150 nan 0.000 0.443 103 L N -0.238 121.072 121.223 0.145 0.000 2.127 103 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 103 L C 2.355 179.311 176.870 0.142 0.000 1.089 103 L CA 1.621 56.622 54.840 0.268 0.000 0.757 103 L CB -0.398 41.910 42.059 0.415 0.000 0.899 103 L HN 0.546 nan 8.230 nan 0.000 0.434 104 R N -0.475 120.027 120.500 0.003 0.000 2.586 104 R HA 0.089 4.428 4.340 -0.002 0.000 0.336 104 R C 0.167 176.366 176.300 -0.168 0.000 1.060 104 R CA -0.194 55.861 56.100 -0.076 0.000 1.079 104 R CB -0.756 29.438 30.300 -0.178 0.000 1.317 104 R HN 0.057 nan 8.270 nan 0.000 0.568 105 N N 2.300 120.900 118.700 -0.166 0.000 2.605 105 N HA 0.003 4.742 4.740 -0.002 0.000 0.282 105 N C 0.540 175.781 175.510 -0.449 0.000 1.206 105 N CA -0.165 52.702 53.050 -0.304 0.000 1.074 105 N CB 0.493 38.907 38.487 -0.121 0.000 1.434 105 N HN 0.055 nan 8.380 nan 0.000 0.506 106 R N 0.549 120.545 120.500 -0.840 0.000 2.189 106 R HA -0.079 4.260 4.340 -0.002 0.000 0.223 106 R C 1.768 177.927 176.300 -0.234 0.000 1.092 106 R CA 1.032 56.882 56.100 -0.417 0.000 0.989 106 R CB -1.032 29.097 30.300 -0.285 0.000 0.876 106 R HN 0.654 nan 8.270 nan 0.000 0.457 107 S N 0.783 116.335 115.700 -0.248 0.000 2.453 107 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 107 S C 0.688 175.278 174.600 -0.017 0.000 1.005 107 S CA 0.434 58.632 58.200 -0.003 0.000 0.949 107 S CB -0.158 63.130 63.200 0.146 0.000 0.774 107 S HN 0.275 nan 8.310 nan 0.000 0.510 108 N N 0.788 119.455 118.700 -0.056 0.000 2.753 108 N HA -0.123 4.616 4.740 -0.002 0.000 0.251 108 N C -0.801 174.693 175.510 -0.027 0.000 1.097 108 N CA 1.388 54.417 53.050 -0.037 0.000 0.786 108 N CB -2.397 36.081 38.487 -0.016 0.000 1.137 108 N HN 0.571 nan 8.380 nan 0.000 0.566 109 T N 2.339 116.883 114.554 -0.016 0.000 2.867 109 T HA 0.178 4.527 4.350 -0.002 0.000 0.297 109 T C -2.130 172.544 174.700 -0.044 0.000 0.989 109 T CA -0.412 61.676 62.100 -0.019 0.000 1.159 109 T CB 0.810 69.675 68.868 -0.004 0.000 0.928 109 T HN 0.019 nan 8.240 nan 0.000 0.538 110 P HA 0.156 nan 4.420 nan 0.000 0.262 110 P C -0.583 176.659 177.300 -0.098 0.000 1.182 110 P CA 0.206 63.262 63.100 -0.073 0.000 0.761 110 P CB 0.226 31.890 31.700 -0.061 0.000 0.795 111 I N 3.516 124.000 120.570 -0.144 0.000 2.410 111 I HA 0.287 4.457 4.170 -0.002 0.000 0.286 111 I C 0.354 176.333 176.117 -0.230 0.000 1.009 111 I CA -0.709 60.474 61.300 -0.196 0.000 1.111 111 I CB 1.581 39.423 38.000 -0.262 0.000 1.262 111 I HN 0.085 nan 8.210 nan 0.000 0.443 112 K N 5.135 125.420 120.400 -0.190 0.000 2.156 112 K HA 0.693 5.012 4.320 -0.002 0.000 0.271 112 K C -1.019 175.461 176.600 -0.201 0.000 0.995 112 K CA -0.666 55.519 56.287 -0.170 0.000 0.890 112 K CB 2.467 34.901 32.500 -0.108 0.000 1.073 112 K HN 0.266 nan 8.250 nan 0.000 0.454 113 V N 3.342 123.143 119.914 -0.187 0.000 2.531 113 V HA 0.098 4.217 4.120 -0.002 0.000 0.301 113 V C -0.515 175.547 176.094 -0.053 0.000 1.034 113 V CA -0.724 61.490 62.300 -0.143 0.000 0.865 113 V CB 1.525 33.234 31.823 -0.189 0.000 0.995 113 V HN 0.895 nan 8.190 nan 0.000 0.424 114 D N 4.157 124.541 120.400 -0.027 0.000 2.708 114 D HA -0.200 4.439 4.640 -0.002 0.000 0.236 114 D C 1.310 177.603 176.300 -0.012 0.000 1.146 114 D CA 1.566 55.565 54.000 -0.002 0.000 0.662 114 D CB -1.023 39.792 40.800 0.025 0.000 1.059 114 D HN 1.459 nan 8.370 nan 0.000 0.428 115 G N -0.155 108.627 108.800 -0.030 0.000 2.184 115 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.264 115 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.264 115 G C 0.305 175.183 174.900 -0.036 0.000 0.975 115 G CA 0.871 45.952 45.100 -0.031 0.000 0.642 115 G HN 0.598 nan 8.290 nan 0.000 0.536 116 K N 0.729 121.102 120.400 -0.043 0.000 2.323 116 K HA 0.430 4.749 4.320 -0.002 0.000 0.259 116 K C -0.809 175.744 176.600 -0.080 0.000 0.947 116 K CA -0.849 55.411 56.287 -0.044 0.000 0.819 116 K CB 0.915 33.402 32.500 -0.020 0.000 1.109 116 K HN 0.030 nan 8.250 nan 0.000 0.429 117 D N 3.348 123.701 120.400 -0.078 0.000 2.450 117 D HA -0.060 4.579 4.640 -0.002 0.000 0.247 117 D C 1.057 177.282 176.300 -0.126 0.000 1.162 117 D CA -0.037 53.900 54.000 -0.106 0.000 0.879 117 D CB 1.281 42.036 40.800 -0.076 0.000 1.163 117 D HN 0.330 nan 8.370 nan 0.000 0.472 118 V N 2.219 122.013 119.914 -0.201 0.000 3.406 118 V HA -0.068 4.051 4.120 -0.002 0.000 0.263 118 V C 1.912 177.889 176.094 -0.196 0.000 1.172 118 V CA 0.255 62.410 62.300 -0.241 0.000 1.140 118 V CB -0.344 31.215 31.823 -0.440 0.000 0.784 118 V HN 0.424 nan 8.190 nan 0.000 0.467 119 M N 0.841 120.357 119.600 -0.140 0.000 2.117 119 M HA 0.063 4.542 4.480 -0.002 0.000 0.262 119 M C 0.208 176.495 176.300 -0.022 0.000 1.065 119 M CA 1.366 56.619 55.300 -0.078 0.000 1.114 119 M CB -2.577 29.984 32.600 -0.066 0.000 1.361 119 M HN 0.325 nan 8.290 nan 0.000 0.408 120 P HA -0.161 nan 4.420 nan 0.000 0.216 120 P C 1.495 178.833 177.300 0.064 0.000 1.153 120 P CA 1.240 64.356 63.100 0.026 0.000 0.858 120 P CB -0.080 31.630 31.700 0.017 0.000 0.789 121 E N -0.673 119.551 120.200 0.040 0.000 2.107 121 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 121 E C 2.147 178.893 176.600 0.244 0.000 0.982 121 E CA 0.749 57.232 56.400 0.138 0.000 0.809 121 E CB -0.967 28.784 29.700 0.085 0.000 0.756 121 E HN 0.052 nan 8.360 nan 0.000 0.459 122 V N 2.606 122.553 119.914 0.055 0.000 2.287 122 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 122 V C 1.941 178.226 176.094 0.319 0.000 1.053 122 V CA 1.853 64.303 62.300 0.251 0.000 1.027 122 V CB -0.477 31.429 31.823 0.138 0.000 0.646 122 V HN 0.231 nan 8.190 nan 0.000 0.447 123 N N -0.369 118.455 118.700 0.206 0.000 2.270 123 N HA -0.116 4.623 4.740 -0.002 0.000 0.181 123 N C 1.944 177.577 175.510 0.207 0.000 1.016 123 N CA 1.034 54.203 53.050 0.198 0.000 0.870 123 N CB -0.403 38.161 38.487 0.129 0.000 0.979 123 N HN 0.462 nan 8.380 nan 0.000 0.431 124 R N 0.972 121.593 120.500 0.202 0.000 2.073 124 R HA -0.046 4.293 4.340 -0.002 0.000 0.234 124 R C 1.784 178.215 176.300 0.218 0.000 1.134 124 R CA 1.108 57.318 56.100 0.183 0.000 0.952 124 R CB -0.130 30.271 30.300 0.169 0.000 0.850 124 R HN -0.046 nan 8.270 nan 0.000 0.433 125 V N 1.429 121.529 119.914 0.309 0.000 2.358 125 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 125 V C 2.400 178.696 176.094 0.337 0.000 1.047 125 V CA 1.554 64.047 62.300 0.322 0.000 1.035 125 V CB -0.401 31.648 31.823 0.376 0.000 0.658 125 V HN 0.335 nan 8.190 nan 0.000 0.452 126 L N -0.162 121.284 121.223 0.372 0.000 2.042 126 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 126 L C 2.410 179.425 176.870 0.241 0.000 1.076 126 L CA 1.664 56.772 54.840 0.447 0.000 0.749 126 L CB -0.746 41.627 42.059 0.524 0.000 0.893 126 L HN 0.340 nan 8.230 nan 0.000 0.432 127 D N -0.094 120.400 120.400 0.157 0.000 2.117 127 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 127 D C 2.103 178.411 176.300 0.013 0.000 0.987 127 D CA 1.143 55.158 54.000 0.026 0.000 0.829 127 D CB -0.062 40.777 40.800 0.065 0.000 0.961 127 D HN 0.233 nan 8.370 nan 0.000 0.460 128 K N 0.132 120.605 120.400 0.121 0.000 2.057 128 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 128 K C 2.189 178.988 176.600 0.330 0.000 1.049 128 K CA 0.908 57.309 56.287 0.191 0.000 0.931 128 K CB -0.053 32.547 32.500 0.165 0.000 0.714 128 K HN 0.068 nan 8.250 nan 0.000 0.440 129 M N 0.688 120.459 119.600 0.285 0.000 2.108 129 M HA -0.197 4.282 4.480 -0.002 0.000 0.261 129 M C 2.348 178.608 176.300 -0.068 0.000 1.066 129 M CA 1.712 57.093 55.300 0.135 0.000 1.107 129 M CB -0.261 32.440 32.600 0.169 0.000 1.356 129 M HN 0.092 nan 8.290 nan 0.000 0.406 130 K N -0.215 119.855 120.400 -0.549 0.000 2.032 130 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 130 K C 2.239 178.683 176.600 -0.261 0.000 1.048 130 K CA 1.811 57.564 56.287 -0.891 0.000 0.927 130 K CB -0.172 31.574 32.500 -1.256 0.000 0.712 130 K HN 0.163 nan 8.250 nan 0.000 0.441 131 S N -0.183 115.464 115.700 -0.088 0.000 2.368 131 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 131 S C 1.719 176.404 174.600 0.142 0.000 1.030 131 S CA 1.173 59.398 58.200 0.042 0.000 0.999 131 S CB -0.450 62.804 63.200 0.089 0.000 0.844 131 S HN 0.449 nan 8.310 nan 0.000 0.459 132 F N 1.700 121.694 119.950 0.072 0.000 2.134 132 F HA -0.104 4.422 4.527 -0.002 0.000 0.299 132 F C 2.499 178.283 175.800 -0.026 0.000 1.097 132 F CA 1.270 59.322 58.000 0.086 0.000 1.264 132 F CB -0.919 38.172 39.000 0.151 0.000 1.001 132 F HN 0.301 nan 8.300 nan 0.000 0.479 133 C N 0.354 119.628 119.300 -0.043 0.000 2.413 133 C HA -0.198 4.261 4.460 -0.002 0.000 0.276 133 C C 2.828 177.742 174.990 -0.126 0.000 1.248 133 C CA 1.332 60.276 59.018 -0.123 0.000 1.742 133 C CB -1.153 26.599 27.740 0.020 0.000 2.017 133 C HN 0.567 nan 8.230 nan 0.000 0.481 134 Q N 1.041 120.801 119.800 -0.068 0.000 2.050 134 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 134 Q C 2.479 178.450 176.000 -0.048 0.000 0.980 134 Q CA 1.604 57.383 55.803 -0.040 0.000 0.840 134 Q CB -0.393 28.337 28.738 -0.013 0.000 0.898 134 Q HN 0.590 nan 8.270 nan 0.000 0.424 135 R N -0.333 120.141 120.500 -0.043 0.000 2.083 135 R HA -0.098 4.241 4.340 -0.002 0.000 0.237 135 R C 2.400 178.674 176.300 -0.043 0.000 1.137 135 R CA 1.477 57.591 56.100 0.022 0.000 0.951 135 R CB -0.587 29.824 30.300 0.184 0.000 0.851 135 R HN 0.205 nan 8.270 nan 0.000 0.434 136 V N 0.659 120.392 119.914 -0.301 0.000 2.302 136 V HA -0.163 3.956 4.120 -0.002 0.000 0.243 136 V C 2.395 178.381 176.094 -0.180 0.000 1.036 136 V CA 1.507 63.593 62.300 -0.357 0.000 1.020 136 V CB -0.453 30.928 31.823 -0.736 0.000 0.657 136 V HN 0.277 nan 8.190 nan 0.000 0.453 137 R N 1.036 121.442 120.500 -0.157 0.000 2.120 137 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 137 R C 2.510 178.785 176.300 -0.042 0.000 1.123 137 R CA 1.615 57.666 56.100 -0.082 0.000 0.975 137 R CB -0.487 29.778 30.300 -0.059 0.000 0.866 137 R HN 0.684 nan 8.270 nan 0.000 0.446 138 S N -0.875 114.805 115.700 -0.032 0.000 2.481 138 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 138 S C 1.579 176.180 174.600 0.002 0.000 0.996 138 S CA 0.769 58.964 58.200 -0.008 0.000 0.942 138 S CB 0.265 63.465 63.200 -0.000 0.000 0.768 138 S HN 0.527 nan 8.310 nan 0.000 0.520 139 G N 0.983 109.786 108.800 0.005 0.000 2.176 139 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 139 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 139 G C 0.427 175.355 174.900 0.048 0.000 0.979 139 G CA 0.387 45.502 45.100 0.025 0.000 0.641 139 G HN 0.497 nan 8.290 nan 0.000 0.530 140 D N -0.921 119.510 120.400 0.051 0.000 2.178 140 D HA -0.018 4.621 4.640 -0.002 0.000 0.202 140 D C 1.158 177.507 176.300 0.083 0.000 0.974 140 D CA 0.487 54.518 54.000 0.052 0.000 0.841 140 D CB -0.062 40.764 40.800 0.044 0.000 0.953 140 D HN 0.519 nan 8.370 nan 0.000 0.478 141 W N 3.087 124.343 121.300 -0.073 0.000 2.529 141 W HA 0.111 4.771 4.660 -0.001 0.000 0.319 141 W C -0.269 176.211 176.519 -0.066 0.000 1.362 141 W CA -0.171 57.129 57.345 -0.074 0.000 1.348 141 W CB 0.215 29.592 29.460 -0.139 0.000 1.403 141 W HN -0.267 nan 8.180 nan 0.000 0.519 142 K N 4.664 125.045 120.400 -0.031 0.000 2.110 142 K HA 0.473 4.792 4.320 -0.002 0.000 0.263 142 K C 0.601 177.230 176.600 0.049 0.000 0.975 142 K CA -0.548 55.760 56.287 0.035 0.000 0.895 142 K CB 1.299 33.788 32.500 -0.019 0.000 1.060 142 K HN 0.584 nan 8.250 nan 0.000 0.448 143 G N 0.552 109.424 108.800 0.119 0.000 2.611 143 G HA2 0.033 3.992 3.960 -0.002 0.000 0.273 143 G HA3 0.033 3.992 3.960 -0.002 0.000 0.273 143 G C 0.697 175.797 174.900 0.333 0.000 1.305 143 G CA -0.217 45.003 45.100 0.199 0.000 1.010 143 G HN 0.741 nan 8.290 nan 0.000 0.509 144 Y N -1.968 118.708 120.300 0.628 0.000 2.497 144 Y HA -0.016 4.533 4.550 -0.002 0.000 0.292 144 Y C 2.255 178.265 175.900 0.183 0.000 1.137 144 Y CA 1.455 59.776 58.100 0.369 0.000 1.285 144 Y CB -0.436 38.263 38.460 0.398 0.000 0.991 144 Y HN 0.342 nan 8.280 nan 0.000 0.556 145 T N -3.694 110.634 114.554 -0.377 0.000 3.069 145 T HA 0.477 4.826 4.350 -0.002 0.000 0.252 145 T C 1.447 176.082 174.700 -0.109 0.000 1.053 145 T CA 0.161 62.079 62.100 -0.304 0.000 0.964 145 T CB -0.064 68.535 68.868 -0.449 0.000 1.005 145 T HN 0.859 nan 8.240 nan 0.000 0.532 146 G N 1.292 110.068 108.800 -0.038 0.000 2.131 146 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.223 146 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.223 146 G C -0.196 174.703 174.900 -0.002 0.000 0.990 146 G CA -0.186 44.907 45.100 -0.012 0.000 0.671 146 G HN 0.651 nan 8.290 nan 0.000 0.521 147 K N 0.692 121.098 120.400 0.009 0.000 2.118 147 K HA 0.630 4.949 4.320 -0.002 0.000 0.254 147 K C 0.475 177.111 176.600 0.059 0.000 0.961 147 K CA -0.526 55.776 56.287 0.025 0.000 0.876 147 K CB 1.389 33.898 32.500 0.017 0.000 1.077 147 K HN 0.117 nan 8.250 nan 0.000 0.440 148 S N 1.693 117.424 115.700 0.052 0.000 2.573 148 S HA 0.115 4.584 4.470 -0.002 0.000 0.277 148 S C 0.458 175.097 174.600 0.064 0.000 1.346 148 S CA -0.516 57.720 58.200 0.061 0.000 1.034 148 S CB 0.253 63.476 63.200 0.038 0.000 0.879 148 S HN 0.305 nan 8.310 nan 0.000 0.528 149 I N 3.060 123.661 120.570 0.051 0.000 2.496 149 I HA 0.096 4.265 4.170 -0.002 0.000 0.285 149 I C 1.678 177.796 176.117 0.002 0.000 1.080 149 I CA 0.300 61.609 61.300 0.015 0.000 1.404 149 I CB 0.518 38.471 38.000 -0.079 0.000 1.403 149 I HN 0.881 nan 8.210 nan 0.000 0.539 150 T N 0.401 114.970 114.554 0.024 0.000 2.969 150 T HA 0.243 4.592 4.350 -0.002 0.000 0.250 150 T C 0.363 175.095 174.700 0.054 0.000 1.021 150 T CA -0.107 62.017 62.100 0.040 0.000 1.003 150 T CB 0.554 69.461 68.868 0.065 0.000 1.040 150 T HN 0.500 nan 8.240 nan 0.000 0.492 151 D N 1.212 121.628 120.400 0.026 0.000 2.896 151 D HA 0.432 5.071 4.640 -0.002 0.000 0.241 151 D C -1.086 175.155 176.300 -0.098 0.000 1.188 151 D CA -0.490 53.538 54.000 0.048 0.000 0.879 151 D CB 2.447 43.276 40.800 0.047 0.000 1.553 151 D HN 0.109 nan 8.370 nan 0.000 0.515 152 I N 2.572 123.092 120.570 -0.083 0.000 2.404 152 I HA 0.411 4.580 4.170 -0.002 0.000 0.293 152 I C -0.169 175.792 176.117 -0.259 0.000 0.992 152 I CA -0.677 60.490 61.300 -0.221 0.000 1.149 152 I CB 1.599 39.480 38.000 -0.199 0.000 1.315 152 I HN 0.270 nan 8.210 nan 0.000 0.446 153 I N 5.321 125.641 120.570 -0.417 0.000 2.411 153 I HA 0.258 4.427 4.170 -0.002 0.000 0.284 153 I C 0.061 176.020 176.117 -0.263 0.000 1.012 153 I CA -0.350 60.722 61.300 -0.380 0.000 1.119 153 I CB 1.179 38.848 38.000 -0.551 0.000 1.261 153 I HN 0.426 nan 8.210 nan 0.000 0.448 154 N N 6.554 125.048 118.700 -0.344 0.000 2.458 154 N HA 0.518 5.257 4.740 -0.002 0.000 0.270 154 N C -1.053 174.434 175.510 -0.038 0.000 1.102 154 N CA -0.079 52.863 53.050 -0.180 0.000 0.967 154 N CB 0.751 39.126 38.487 -0.188 0.000 1.078 154 N HN 0.468 nan 8.380 nan 0.000 0.471 155 I N 2.672 123.253 120.570 0.019 0.000 2.382 155 I HA 0.618 4.787 4.170 -0.002 0.000 0.286 155 I C 0.529 176.656 176.117 0.017 0.000 1.002 155 I CA -0.603 60.713 61.300 0.026 0.000 1.135 155 I CB 1.547 39.571 38.000 0.039 0.000 1.288 155 I HN 0.611 nan 8.210 nan 0.000 0.448 156 G N 6.367 115.181 108.800 0.024 0.000 2.489 156 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 156 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 156 G C -1.510 173.401 174.900 0.018 0.000 1.487 156 G CA -0.679 44.429 45.100 0.013 0.000 0.795 156 G HN 0.655 nan 8.290 nan 0.000 0.513 157 I N -1.232 119.338 120.570 0.000 0.000 2.846 157 I HA 0.898 5.067 4.170 -0.002 0.000 0.307 157 I C 1.086 177.187 176.117 -0.027 0.000 1.053 157 I CA -0.119 61.178 61.300 -0.004 0.000 1.050 157 I CB 1.914 39.910 38.000 -0.007 0.000 1.239 157 I HN 1.851 nan 8.210 nan 0.000 0.439 158 G N 3.176 111.950 108.800 -0.044 0.000 2.660 158 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.321 158 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.321 158 G C 0.908 175.744 174.900 -0.106 0.000 1.246 158 G CA 0.732 45.783 45.100 -0.081 0.000 1.000 158 G HN 1.494 nan 8.290 nan 0.000 0.550 159 G N -0.629 108.103 108.800 -0.114 0.000 2.498 159 G HA2 0.133 4.092 3.960 -0.002 0.000 0.219 159 G HA3 0.133 4.092 3.960 -0.002 0.000 0.219 159 G C 1.789 176.628 174.900 -0.103 0.000 1.119 159 G CA 1.863 46.885 45.100 -0.130 0.000 0.766 159 G HN 1.093 nan 8.290 nan 0.000 0.552 160 S N -0.598 115.060 115.700 -0.069 0.000 2.593 160 S HA 0.119 4.588 4.470 -0.002 0.000 0.217 160 S C 1.309 175.893 174.600 -0.028 0.000 0.966 160 S CA 0.835 59.002 58.200 -0.056 0.000 0.914 160 S CB 0.239 63.428 63.200 -0.018 0.000 0.776 160 S HN 0.662 nan 8.310 nan 0.000 0.523 161 D N 0.444 120.816 120.400 -0.046 0.000 2.871 161 D HA 0.186 4.825 4.640 -0.002 0.000 0.291 161 D C 1.630 177.836 176.300 -0.158 0.000 1.150 161 D CA -0.077 53.900 54.000 -0.038 0.000 0.999 161 D CB -0.297 40.504 40.800 0.002 0.000 1.452 161 D HN 0.128 nan 8.370 nan 0.000 0.465 162 L N 0.648 121.791 121.223 -0.134 0.000 2.042 162 L HA 0.052 4.391 4.340 -0.002 0.000 0.210 162 L C 2.501 179.310 176.870 -0.102 0.000 1.076 162 L CA 1.663 56.427 54.840 -0.127 0.000 0.749 162 L CB -0.714 41.272 42.059 -0.122 0.000 0.893 162 L HN 0.265 nan 8.230 nan 0.000 0.432 163 G N 0.284 109.054 108.800 -0.049 0.000 2.434 163 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.214 163 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.214 163 G C -0.726 173.959 174.900 -0.359 0.000 1.202 163 G CA 0.641 45.603 45.100 -0.229 0.000 0.788 163 G HN 0.298 nan 8.290 nan 0.000 0.539 164 P HA -0.095 nan 4.420 nan 0.000 0.216 164 P C 2.031 178.993 177.300 -0.562 0.000 1.153 164 P CA 0.667 63.628 63.100 -0.231 0.000 0.858 164 P CB -0.090 31.627 31.700 0.029 0.000 0.789 165 L N -1.300 119.308 121.223 -1.026 0.000 2.005 165 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 165 L C 2.266 178.788 176.870 -0.581 0.000 1.072 165 L CA 2.014 56.077 54.840 -1.295 0.000 0.744 165 L CB -1.403 40.019 42.059 -1.061 0.000 0.895 165 L HN -0.090 nan 8.230 nan 0.000 0.433 166 M N -1.101 118.238 119.600 -0.434 0.000 2.108 166 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 166 M C 2.123 178.276 176.300 -0.245 0.000 1.066 166 M CA 2.139 57.249 55.300 -0.317 0.000 1.107 166 M CB -0.452 31.941 32.600 -0.344 0.000 1.356 166 M HN 0.216 nan 8.290 nan 0.000 0.406 167 V N 0.677 120.417 119.914 -0.290 0.000 2.379 167 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 167 V C 2.604 178.650 176.094 -0.081 0.000 1.044 167 V CA 2.209 64.391 62.300 -0.197 0.000 1.036 167 V CB -1.490 30.185 31.823 -0.247 0.000 0.664 167 V HN 0.677 nan 8.190 nan 0.000 0.453 168 T N -2.283 112.238 114.554 -0.055 0.000 2.867 168 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 168 T C 1.717 176.467 174.700 0.083 0.000 1.057 168 T CA 1.248 63.400 62.100 0.087 0.000 1.136 168 T CB -0.269 68.668 68.868 0.115 0.000 0.874 168 T HN 0.396 nan 8.240 nan 0.000 0.466 169 E N 1.833 122.044 120.200 0.018 0.000 2.047 169 E HA 0.029 4.379 4.350 -0.002 0.000 0.191 169 E C 2.628 179.314 176.600 0.143 0.000 0.987 169 E CA 1.379 57.849 56.400 0.116 0.000 0.799 169 E CB -0.709 29.045 29.700 0.090 0.000 0.752 169 E HN 0.690 nan 8.360 nan 0.000 0.449 170 A N 0.609 123.468 122.820 0.066 0.000 2.015 170 A HA -0.051 4.269 4.320 -0.002 0.000 0.219 170 A C 1.990 179.530 177.584 -0.075 0.000 1.163 170 A CA 0.789 52.868 52.037 0.070 0.000 0.646 170 A CB -0.217 18.812 19.000 0.049 0.000 0.806 170 A HN 0.168 nan 8.150 nan 0.000 0.448 171 L N -1.232 119.953 121.223 -0.063 0.000 2.818 171 L HA 0.147 4.486 4.340 -0.002 0.000 0.243 171 L C 1.679 178.511 176.870 -0.064 0.000 1.185 171 L CA -0.212 54.622 54.840 -0.010 0.000 0.988 171 L CB 0.183 42.244 42.059 0.004 0.000 1.292 171 L HN 0.150 nan 8.230 nan 0.000 0.519 172 K N 1.990 122.254 120.400 -0.227 0.000 2.107 172 K HA -0.170 4.149 4.320 -0.002 0.000 0.211 172 K C -0.738 175.707 176.600 -0.258 0.000 1.049 172 K CA 1.993 58.180 56.287 -0.168 0.000 0.927 172 K CB -1.037 31.415 32.500 -0.080 0.000 0.714 172 K HN 0.130 nan 8.250 nan 0.000 0.452 173 P HA -0.120 nan 4.420 nan 0.000 0.223 173 P C 0.139 177.085 177.300 -0.589 0.000 1.144 173 P CA 1.162 63.957 63.100 -0.508 0.000 0.783 173 P CB -0.029 31.232 31.700 -0.733 0.000 0.771 174 Y N -1.209 118.925 120.300 -0.277 0.000 2.493 174 Y HA 0.116 4.665 4.550 -0.002 0.000 0.275 174 Y C 1.762 177.546 175.900 -0.193 0.000 1.183 174 Y CA 0.148 58.064 58.100 -0.308 0.000 1.258 174 Y CB -0.423 37.657 38.460 -0.633 0.000 1.108 174 Y HN 0.024 nan 8.280 nan 0.000 0.521 175 S N -1.206 114.388 115.700 -0.177 0.000 2.572 175 S HA 0.134 4.603 4.470 -0.002 0.000 0.228 175 S C 0.358 174.839 174.600 -0.198 0.000 0.963 175 S CA -0.611 57.387 58.200 -0.337 0.000 0.939 175 S CB -0.152 62.536 63.200 -0.853 0.000 0.804 175 S HN 0.110 nan 8.310 nan 0.000 0.480 176 K N 1.335 121.678 120.400 -0.095 0.000 2.472 176 K HA 0.275 4.594 4.320 -0.002 0.000 0.280 176 K C 1.196 177.779 176.600 -0.029 0.000 1.028 176 K CA 1.015 57.271 56.287 -0.051 0.000 1.045 176 K CB 0.131 32.614 32.500 -0.029 0.000 0.902 176 K HN 0.537 nan 8.250 nan 0.000 0.478 177 G N 2.190 110.974 108.800 -0.026 0.000 2.179 177 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 177 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 177 G C 0.387 175.275 174.900 -0.021 0.000 0.977 177 G CA -0.001 45.090 45.100 -0.014 0.000 0.641 177 G HN 0.846 nan 8.290 nan 0.000 0.533 178 G N 0.311 109.085 108.800 -0.043 0.000 2.437 178 G HA2 0.741 4.700 3.960 -0.002 0.000 0.319 178 G HA3 0.741 4.700 3.960 -0.002 0.000 0.319 178 G C -1.693 173.216 174.900 0.014 0.000 1.158 178 G CA -0.691 44.389 45.100 -0.034 0.000 0.899 178 G HN 0.246 nan 8.290 nan 0.000 0.502 179 P HA 0.182 nan 4.420 nan 0.000 0.272 179 P C -0.107 177.273 177.300 0.132 0.000 1.230 179 P CA -0.363 62.769 63.100 0.053 0.000 0.788 179 P CB 1.071 32.768 31.700 -0.005 0.000 0.949 180 R N 0.155 120.710 120.500 0.091 0.000 2.679 180 R HA 0.323 4.662 4.340 -0.002 0.000 0.268 180 R C -0.055 176.181 176.300 -0.107 0.000 1.044 180 R CA -0.248 55.860 56.100 0.014 0.000 1.105 180 R CB 0.265 30.584 30.300 0.031 0.000 0.989 180 R HN 0.286 nan 8.270 nan 0.000 0.447 181 V N 3.840 123.507 119.914 -0.412 0.000 2.604 181 V HA 0.509 4.628 4.120 -0.002 0.000 0.305 181 V C -1.549 174.155 176.094 -0.651 0.000 1.043 181 V CA -0.633 61.365 62.300 -0.503 0.000 0.888 181 V CB 1.218 32.647 31.823 -0.657 0.000 0.995 181 V HN 0.670 nan 8.190 nan 0.000 0.429 182 W N 4.922 125.863 121.300 -0.598 0.000 2.844 182 W HA 0.733 5.393 4.660 -0.001 0.000 0.340 182 W C -1.154 174.916 176.519 -0.748 0.000 1.093 182 W CA -0.728 56.348 57.345 -0.449 0.000 1.212 182 W CB 1.724 31.003 29.460 -0.303 0.000 1.422 182 W HN 0.385 nan 8.180 nan 0.000 0.515 183 F N 1.904 121.905 119.950 0.086 0.000 2.507 183 F HA 0.582 5.109 4.527 -0.001 0.000 0.328 183 F C -0.332 175.382 175.800 -0.143 0.000 1.136 183 F CA -1.198 56.794 58.000 -0.014 0.000 0.930 183 F CB 1.334 40.325 39.000 -0.015 0.000 1.166 183 F HN -0.174 nan 8.300 nan 0.000 0.436 184 V N 2.859 122.721 119.914 -0.086 0.000 2.384 184 V HA 0.422 4.541 4.120 -0.002 0.000 0.287 184 V C 0.096 176.122 176.094 -0.113 0.000 1.020 184 V CA -0.066 62.004 62.300 -0.384 0.000 0.850 184 V CB 1.434 33.106 31.823 -0.251 0.000 0.987 184 V HN 0.949 nan 8.190 nan 0.000 0.436 185 S N 2.781 118.490 115.700 0.015 0.000 3.084 185 S HA 0.158 4.627 4.470 -0.002 0.000 0.262 185 S C 0.665 175.376 174.600 0.185 0.000 1.081 185 S CA -0.210 58.078 58.200 0.148 0.000 0.855 185 S CB -0.077 63.227 63.200 0.174 0.000 0.857 185 S HN 0.539 nan 8.310 nan 0.000 0.449 186 N N 1.685 120.607 118.700 0.370 0.000 2.492 186 N HA 0.188 4.927 4.740 -0.002 0.000 0.262 186 N C 0.714 176.303 175.510 0.132 0.000 1.202 186 N CA -0.095 53.068 53.050 0.188 0.000 0.926 186 N CB 0.953 39.505 38.487 0.109 0.000 1.078 186 N HN 0.298 nan 8.380 nan 0.000 0.454 187 I N 2.011 122.621 120.570 0.067 0.000 2.493 187 I HA -0.127 4.042 4.170 -0.002 0.000 0.254 187 I C 0.351 176.496 176.117 0.047 0.000 1.160 187 I CA 0.630 61.956 61.300 0.044 0.000 1.445 187 I CB -0.580 37.433 38.000 0.022 0.000 1.086 187 I HN 0.570 nan 8.210 nan 0.000 0.433 188 D N 0.592 121.021 120.400 0.047 0.000 2.662 188 D HA -0.070 4.569 4.640 -0.002 0.000 0.237 188 D C 1.575 177.911 176.300 0.061 0.000 1.154 188 D CA 0.927 54.951 54.000 0.040 0.000 0.861 188 D CB 0.731 41.544 40.800 0.023 0.000 1.146 188 D HN 0.354 nan 8.370 nan 0.000 0.518 189 G N 3.238 112.063 108.800 0.042 0.000 2.479 189 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.220 189 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.220 189 G C 1.503 176.433 174.900 0.049 0.000 1.115 189 G CA 1.063 46.187 45.100 0.039 0.000 0.757 189 G HN 0.588 nan 8.290 nan 0.000 0.560 190 T N -0.476 114.110 114.554 0.054 0.000 2.699 190 T HA -0.190 4.159 4.350 -0.002 0.000 0.268 190 T C 1.879 176.651 174.700 0.119 0.000 1.036 190 T CA 1.550 63.687 62.100 0.062 0.000 1.147 190 T CB -0.366 68.526 68.868 0.040 0.000 0.862 190 T HN 0.609 nan 8.240 nan 0.000 0.446 191 H N -0.598 118.479 119.070 0.013 0.000 2.270 191 H HA -0.048 4.508 4.556 -0.001 0.000 0.299 191 H C 2.387 177.717 175.328 0.004 0.000 1.077 191 H CA 1.247 57.309 56.048 0.023 0.000 1.294 191 H CB -0.073 29.709 29.762 0.033 0.000 1.371 191 H HN 0.195 nan 8.280 nan 0.000 0.491 192 I N 0.931 121.529 120.570 0.045 0.000 2.315 192 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 192 I C 2.429 178.482 176.117 -0.106 0.000 1.117 192 I CA 1.367 62.622 61.300 -0.075 0.000 1.404 192 I CB -0.592 37.365 38.000 -0.073 0.000 1.071 192 I HN 0.327 nan 8.210 nan 0.000 0.419 193 A N 1.323 124.116 122.820 -0.045 0.000 1.877 193 A HA -0.268 4.052 4.320 -0.002 0.000 0.216 193 A C 2.359 179.907 177.584 -0.060 0.000 1.186 193 A CA 2.202 54.206 52.037 -0.055 0.000 0.620 193 A CB -0.833 18.164 19.000 -0.006 0.000 0.822 193 A HN 0.607 nan 8.150 nan 0.000 0.443 194 K N -1.158 119.239 120.400 -0.004 0.000 2.211 194 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 194 K C 1.672 178.251 176.600 -0.036 0.000 1.050 194 K CA 1.764 58.060 56.287 0.016 0.000 0.945 194 K CB -0.666 31.882 32.500 0.080 0.000 0.732 194 K HN 0.300 nan 8.250 nan 0.000 0.451 195 T N 2.344 116.843 114.554 -0.092 0.000 2.701 195 T HA 0.001 4.350 4.350 -0.002 0.000 0.263 195 T C 1.882 176.287 174.700 -0.492 0.000 1.040 195 T CA 1.230 63.172 62.100 -0.264 0.000 1.147 195 T CB -0.174 68.559 68.868 -0.225 0.000 0.865 195 T HN 0.134 nan 8.240 nan 0.000 0.426 196 L N 0.967 121.907 121.223 -0.470 0.000 2.201 196 L HA -0.011 4.328 4.340 -0.002 0.000 0.212 196 L C 2.995 179.660 176.870 -0.341 0.000 1.105 196 L CA 0.816 55.239 54.840 -0.695 0.000 0.775 196 L CB -0.702 40.708 42.059 -1.083 0.000 0.913 196 L HN 0.235 nan 8.230 nan 0.000 0.440 197 A N 0.063 122.772 122.820 -0.186 0.000 2.024 197 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 197 A C 2.135 179.707 177.584 -0.019 0.000 1.164 197 A CA 1.920 53.937 52.037 -0.034 0.000 0.643 197 A CB -0.412 18.582 19.000 -0.010 0.000 0.806 197 A HN 0.495 nan 8.150 nan 0.000 0.451 198 S N -1.247 114.379 115.700 -0.124 0.000 2.574 198 S HA 0.617 5.086 4.470 -0.002 0.000 0.242 198 S C -0.012 174.500 174.600 -0.147 0.000 0.982 198 S CA -0.476 57.670 58.200 -0.090 0.000 0.977 198 S CB -0.298 62.878 63.200 -0.040 0.000 0.814 198 S HN 0.312 nan 8.310 nan 0.000 0.464 199 L N 0.687 121.848 121.223 -0.102 0.000 2.333 199 L HA 0.651 4.990 4.340 -0.002 0.000 0.263 199 L C -0.143 176.893 176.870 0.276 0.000 1.014 199 L CA -0.707 54.118 54.840 -0.024 0.000 0.820 199 L CB 2.120 44.043 42.059 -0.227 0.000 1.352 199 L HN 0.122 nan 8.230 nan 0.000 0.421 200 S N 0.682 116.532 115.700 0.251 0.000 2.451 200 S HA 0.442 4.911 4.470 -0.002 0.000 0.301 200 S C -1.988 172.813 174.600 0.335 0.000 1.116 200 S CA -1.540 56.812 58.200 0.254 0.000 1.093 200 S CB 1.500 64.787 63.200 0.145 0.000 1.017 200 S HN 0.334 nan 8.310 nan 0.000 0.482 201 P HA -0.053 nan 4.420 nan 0.000 0.221 201 P C 0.689 178.220 177.300 0.385 0.000 1.145 201 P CA 1.006 64.184 63.100 0.132 0.000 0.795 201 P CB 0.129 31.612 31.700 -0.362 0.000 0.775 202 E N -1.087 119.290 120.200 0.294 0.000 2.208 202 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 202 E C 0.939 177.755 176.600 0.360 0.000 0.988 202 E CA 1.589 58.122 56.400 0.222 0.000 0.828 202 E CB -0.313 29.371 29.700 -0.027 0.000 0.763 202 E HN 0.376 nan 8.360 nan 0.000 0.478 203 T N -2.733 112.004 114.554 0.305 0.000 3.170 203 T HA 0.247 4.596 4.350 -0.002 0.000 0.288 203 T C 0.223 175.027 174.700 0.172 0.000 0.992 203 T CA -0.524 61.708 62.100 0.220 0.000 0.909 203 T CB 0.710 69.654 68.868 0.126 0.000 1.133 203 T HN -0.208 nan 8.240 nan 0.000 0.530 204 S N 1.595 117.440 115.700 0.243 0.000 2.451 204 S HA 0.734 5.204 4.470 -0.002 0.000 0.301 204 S C -0.903 173.680 174.600 -0.028 0.000 1.116 204 S CA -0.749 57.453 58.200 0.004 0.000 1.093 204 S CB 1.699 64.857 63.200 -0.069 0.000 1.017 204 S HN 0.529 nan 8.310 nan 0.000 0.482 205 L N 3.580 124.622 121.223 -0.301 0.000 2.362 205 L HA 0.667 5.006 4.340 -0.002 0.000 0.275 205 L C -1.762 174.789 176.870 -0.533 0.000 0.998 205 L CA -0.676 53.979 54.840 -0.308 0.000 0.820 205 L CB 0.782 42.686 42.059 -0.259 0.000 1.270 205 L HN 0.535 nan 8.230 nan 0.000 0.415 206 F N 5.258 124.953 119.950 -0.425 0.000 2.420 206 F HA 0.492 5.018 4.527 -0.002 0.000 0.342 206 F C 0.119 175.791 175.800 -0.213 0.000 1.113 206 F CA -0.416 57.344 58.000 -0.400 0.000 1.059 206 F CB 1.394 39.977 39.000 -0.696 0.000 1.128 206 F HN 0.198 nan 8.300 nan 0.000 0.475 207 I N 5.259 125.833 120.570 0.007 0.000 2.328 207 I HA 0.263 4.432 4.170 -0.002 0.000 0.287 207 I C -0.756 175.399 176.117 0.064 0.000 1.012 207 I CA -0.570 60.734 61.300 0.006 0.000 1.195 207 I CB 0.874 38.823 38.000 -0.085 0.000 1.350 207 I HN 0.301 nan 8.210 nan 0.000 0.464 208 I N 6.063 126.706 120.570 0.122 0.000 2.291 208 I HA 0.334 4.503 4.170 -0.002 0.000 0.290 208 I C 0.630 176.832 176.117 0.142 0.000 1.050 208 I CA -0.429 60.931 61.300 0.100 0.000 1.245 208 I CB 0.890 38.924 38.000 0.056 0.000 1.405 208 I HN 0.521 nan 8.210 nan 0.000 0.478 209 A N 5.012 127.871 122.820 0.065 0.000 2.341 209 A HA 0.614 4.933 4.320 -0.002 0.000 0.326 209 A C 0.183 177.822 177.584 0.091 0.000 1.402 209 A CA -0.315 51.774 52.037 0.086 0.000 0.957 209 A CB 0.497 19.512 19.000 0.025 0.000 1.151 209 A HN 0.664 nan 8.150 nan 0.000 0.533 210 S N 2.174 117.989 115.700 0.192 0.000 2.550 210 S HA 0.292 4.761 4.470 -0.002 0.000 0.274 210 S C 0.465 175.196 174.600 0.218 0.000 1.110 210 S CA -0.464 57.830 58.200 0.155 0.000 1.013 210 S CB 1.001 64.191 63.200 -0.017 0.000 1.152 210 S HN 0.725 nan 8.310 nan 0.000 0.450 211 K N 2.886 123.386 120.400 0.167 0.000 2.020 211 K HA -0.108 4.211 4.320 -0.002 0.000 0.212 211 K C 1.967 178.520 176.600 -0.077 0.000 1.050 211 K CA 3.068 59.289 56.287 -0.111 0.000 0.929 211 K CB -0.744 31.616 32.500 -0.234 0.000 0.714 211 K HN 0.765 nan 8.250 nan 0.000 0.443 212 T N -2.909 111.643 114.554 -0.003 0.000 3.023 212 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 212 T C 1.032 175.812 174.700 0.133 0.000 1.093 212 T CA 0.691 62.804 62.100 0.021 0.000 1.129 212 T CB -0.560 68.315 68.868 0.011 0.000 0.899 212 T HN 0.341 nan 8.240 nan 0.000 0.491 213 F N 2.055 121.969 119.950 -0.060 0.000 3.084 213 F HA -0.295 4.231 4.527 -0.002 0.000 0.286 213 F C 0.982 176.761 175.800 -0.034 0.000 0.855 213 F CA 1.040 59.005 58.000 -0.059 0.000 1.091 213 F CB -1.593 37.364 39.000 -0.072 0.000 1.177 213 F HN 0.523 nan 8.300 nan 0.000 0.542 214 T N -4.429 110.116 114.554 -0.015 0.000 3.111 214 T HA 0.172 4.521 4.350 -0.002 0.000 0.284 214 T C 0.462 175.128 174.700 -0.057 0.000 0.983 214 T CA 0.468 62.549 62.100 -0.032 0.000 0.900 214 T CB 0.087 68.964 68.868 0.015 0.000 1.132 214 T HN 0.109 nan 8.240 nan 0.000 0.531 215 T N 3.285 117.791 114.554 -0.080 0.000 2.778 215 T HA 0.018 4.367 4.350 -0.002 0.000 0.282 215 T C 1.316 175.972 174.700 -0.073 0.000 0.983 215 T CA 0.119 62.180 62.100 -0.065 0.000 1.193 215 T CB 1.142 69.970 68.868 -0.066 0.000 0.938 215 T HN 0.424 nan 8.240 nan 0.000 0.523 216 Q N 3.146 122.921 119.800 -0.042 0.000 2.014 216 Q HA -0.220 4.119 4.340 -0.002 0.000 0.207 216 Q C 1.915 177.893 176.000 -0.037 0.000 0.993 216 Q CA 1.954 57.737 55.803 -0.033 0.000 0.850 216 Q CB 0.041 28.770 28.738 -0.014 0.000 0.916 216 Q HN 0.805 nan 8.270 nan 0.000 0.417 217 E N -0.719 119.463 120.200 -0.030 0.000 2.072 217 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 217 E C 2.084 178.663 176.600 -0.036 0.000 0.985 217 E CA 1.566 57.954 56.400 -0.021 0.000 0.801 217 E CB -0.028 29.668 29.700 -0.007 0.000 0.750 217 E HN 0.384 nan 8.360 nan 0.000 0.452 218 T N 1.715 116.233 114.554 -0.060 0.000 2.708 218 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 218 T C 1.868 176.482 174.700 -0.143 0.000 1.037 218 T CA 0.843 62.887 62.100 -0.092 0.000 1.146 218 T CB -0.061 68.740 68.868 -0.111 0.000 0.865 218 T HN 0.052 nan 8.240 nan 0.000 0.435 219 I N 1.638 122.099 120.570 -0.181 0.000 2.315 219 I HA -0.098 4.071 4.170 -0.002 0.000 0.248 219 I C 2.592 178.671 176.117 -0.063 0.000 1.117 219 I CA 1.324 62.503 61.300 -0.201 0.000 1.404 219 I CB -1.849 36.022 38.000 -0.215 0.000 1.071 219 I HN 0.264 nan 8.210 nan 0.000 0.419 220 T N 1.439 115.968 114.554 -0.042 0.000 2.674 220 T HA -0.148 4.201 4.350 -0.002 0.000 0.265 220 T C 1.804 176.502 174.700 -0.002 0.000 1.039 220 T CA 1.446 63.540 62.100 -0.011 0.000 1.150 220 T CB -0.238 68.624 68.868 -0.009 0.000 0.864 220 T HN 0.263 nan 8.240 nan 0.000 0.427 221 N N 1.331 120.023 118.700 -0.013 0.000 2.104 221 N HA -0.055 4.684 4.740 -0.002 0.000 0.190 221 N C 2.139 177.651 175.510 0.002 0.000 1.024 221 N CA 1.436 54.479 53.050 -0.011 0.000 0.853 221 N CB -0.588 37.888 38.487 -0.017 0.000 1.008 221 N HN 0.427 nan 8.380 nan 0.000 0.424 222 A N 1.235 124.060 122.820 0.009 0.000 1.908 222 A HA -0.156 4.164 4.320 -0.002 0.000 0.218 222 A C 2.093 179.818 177.584 0.236 0.000 1.181 222 A CA 1.477 53.573 52.037 0.099 0.000 0.627 222 A CB -0.499 18.448 19.000 -0.087 0.000 0.818 222 A HN 0.371 nan 8.150 nan 0.000 0.445 223 E N -1.077 119.226 120.200 0.171 0.000 2.150 223 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 223 E C 2.013 178.623 176.600 0.017 0.000 0.985 223 E CA 1.368 57.815 56.400 0.078 0.000 0.814 223 E CB -0.215 29.512 29.700 0.045 0.000 0.752 223 E HN 0.595 nan 8.360 nan 0.000 0.466 224 T N 0.831 115.401 114.554 0.026 0.000 2.777 224 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 224 T C 1.993 176.722 174.700 0.049 0.000 1.040 224 T CA 1.176 63.291 62.100 0.025 0.000 1.141 224 T CB -0.182 68.689 68.868 0.005 0.000 0.868 224 T HN 0.235 nan 8.240 nan 0.000 0.444 225 A N 1.585 124.401 122.820 -0.006 0.000 1.902 225 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 225 A C 2.208 179.917 177.584 0.208 0.000 1.181 225 A CA 2.063 54.044 52.037 -0.093 0.000 0.623 225 A CB -0.545 18.118 19.000 -0.562 0.000 0.818 225 A HN 0.492 nan 8.150 nan 0.000 0.443 226 K N -0.226 120.245 120.400 0.120 0.000 2.057 226 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 226 K C 2.085 178.736 176.600 0.084 0.000 1.049 226 K CA 1.658 57.924 56.287 -0.035 0.000 0.931 226 K CB -0.181 31.989 32.500 -0.550 0.000 0.714 226 K HN 0.632 nan 8.250 nan 0.000 0.440 227 E N -0.390 119.841 120.200 0.052 0.000 2.051 227 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 227 E C 1.793 178.464 176.600 0.117 0.000 0.991 227 E CA 1.482 57.910 56.400 0.046 0.000 0.799 227 E CB -0.291 29.428 29.700 0.032 0.000 0.748 227 E HN 0.528 nan 8.360 nan 0.000 0.449 228 W N 0.573 121.878 121.300 0.008 0.000 2.335 228 W HA -0.268 4.391 4.660 -0.001 0.000 0.311 228 W C 1.962 178.514 176.519 0.055 0.000 1.213 228 W CA 2.000 59.363 57.345 0.030 0.000 1.274 228 W CB -0.693 28.798 29.460 0.053 0.000 1.148 228 W HN 0.196 nan 8.180 nan 0.000 0.498 229 F N 0.859 120.868 119.950 0.098 0.000 2.102 229 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 229 F C 2.030 177.657 175.800 -0.288 0.000 1.105 229 F CA 2.234 60.141 58.000 -0.155 0.000 1.239 229 F CB -0.816 38.326 39.000 0.236 0.000 0.991 229 F HN -0.139 nan 8.300 nan 0.000 0.474 230 L N -0.141 120.900 121.223 -0.303 0.000 2.291 230 L HA -0.129 4.210 4.340 -0.002 0.000 0.214 230 L C 2.264 178.894 176.870 -0.400 0.000 1.120 230 L CA 1.016 55.599 54.840 -0.429 0.000 0.799 230 L CB -0.605 41.345 42.059 -0.182 0.000 0.925 230 L HN 0.159 nan 8.230 nan 0.000 0.446 231 E N 0.180 120.188 120.200 -0.321 0.000 2.085 231 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 231 E C 2.195 178.595 176.600 -0.334 0.000 0.994 231 E CA 1.570 57.809 56.400 -0.268 0.000 0.801 231 E CB -0.011 29.566 29.700 -0.205 0.000 0.743 231 E HN 0.492 nan 8.360 nan 0.000 0.453 232 A N 0.192 122.718 122.820 -0.490 0.000 1.878 232 A HA 0.160 4.479 4.320 -0.002 0.000 0.213 232 A C 2.244 179.518 177.584 -0.517 0.000 1.192 232 A CA 1.240 53.011 52.037 -0.444 0.000 0.619 232 A CB -0.488 18.228 19.000 -0.473 0.000 0.837 232 A HN 0.304 nan 8.150 nan 0.000 0.446 233 A N -0.876 121.352 122.820 -0.986 0.000 1.970 233 A HA 0.130 4.449 4.320 -0.002 0.000 0.216 233 A C 1.224 178.461 177.584 -0.579 0.000 1.170 233 A CA 1.293 52.595 52.037 -1.225 0.000 0.645 233 A CB -0.359 17.399 19.000 -2.070 0.000 0.816 233 A HN 0.500 nan 8.150 nan 0.000 0.447 234 K N -0.767 119.362 120.400 -0.451 0.000 3.088 234 K HA -0.203 4.116 4.320 -0.002 0.000 0.273 234 K C -0.819 175.673 176.600 -0.180 0.000 1.111 234 K CA 0.999 57.136 56.287 -0.250 0.000 0.803 234 K CB -1.467 30.929 32.500 -0.174 0.000 1.226 234 K HN 0.579 nan 8.250 nan 0.000 0.485 235 D N -1.394 118.887 120.400 -0.197 0.000 2.470 235 D HA 0.221 4.860 4.640 -0.002 0.000 0.233 235 D C -2.244 174.031 176.300 -0.042 0.000 1.372 235 D CA -2.061 51.883 54.000 -0.093 0.000 0.994 235 D CB 1.643 42.410 40.800 -0.055 0.000 1.377 235 D HN -0.290 nan 8.370 nan 0.000 0.586 236 P HA -0.104 nan 4.420 nan 0.000 0.219 236 P C 1.285 178.615 177.300 0.050 0.000 1.146 236 P CA 0.931 64.028 63.100 -0.005 0.000 0.808 236 P CB 0.238 31.917 31.700 -0.035 0.000 0.779 237 S N -0.763 114.971 115.700 0.056 0.000 2.481 237 S HA -0.006 4.463 4.470 -0.002 0.000 0.231 237 S C 1.921 176.616 174.600 0.158 0.000 0.996 237 S CA 0.815 59.066 58.200 0.085 0.000 0.942 237 S CB -1.044 62.192 63.200 0.060 0.000 0.768 237 S HN 0.104 nan 8.310 nan 0.000 0.520 238 A N 1.138 124.087 122.820 0.214 0.000 2.119 238 A HA 0.242 4.561 4.320 -0.002 0.000 0.216 238 A C 2.197 180.098 177.584 0.528 0.000 1.152 238 A CA 0.916 53.185 52.037 0.387 0.000 0.708 238 A CB -0.778 18.431 19.000 0.348 0.000 0.805 238 A HN 0.441 nan 8.150 nan 0.000 0.460 239 V N 0.049 120.212 119.914 0.416 0.000 2.380 239 V HA -0.317 3.802 4.120 -0.002 0.000 0.251 239 V C 2.974 179.298 176.094 0.383 0.000 1.063 239 V CA 1.953 64.439 62.300 0.311 0.000 1.055 239 V CB -1.101 30.773 31.823 0.085 0.000 0.657 239 V HN 0.603 nan 8.190 nan 0.000 0.455 240 A N -0.628 122.378 122.820 0.309 0.000 2.125 240 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 240 A C 2.179 179.995 177.584 0.387 0.000 1.156 240 A CA 1.483 53.705 52.037 0.308 0.000 0.671 240 A CB -0.357 18.759 19.000 0.193 0.000 0.794 240 A HN 0.603 nan 8.150 nan 0.000 0.459 241 K N -1.491 119.141 120.400 0.387 0.000 2.400 241 K HA 0.066 4.385 4.320 -0.002 0.000 0.194 241 K C 0.593 177.403 176.600 0.350 0.000 1.033 241 K CA 0.673 57.177 56.287 0.362 0.000 1.021 241 K CB 0.083 32.733 32.500 0.251 0.000 0.808 241 K HN 0.618 nan 8.250 nan 0.000 0.505 242 H N -1.590 117.696 119.070 0.361 0.000 3.398 242 H HA 0.200 4.755 4.556 -0.002 0.000 0.260 242 H C -0.727 174.552 175.328 -0.082 0.000 1.189 242 H CA -0.036 56.066 56.048 0.090 0.000 1.145 242 H CB 0.723 30.297 29.762 -0.314 0.000 1.599 242 H HN -0.053 nan 8.280 nan 0.000 0.615 243 F N 1.626 121.749 119.950 0.288 0.000 2.561 243 F HA 0.371 4.898 4.527 -0.001 0.000 0.313 243 F C 0.068 175.997 175.800 0.216 0.000 1.126 243 F CA -1.156 57.010 58.000 0.276 0.000 0.918 243 F CB 2.131 41.334 39.000 0.339 0.000 1.199 243 F HN -0.225 nan 8.300 nan 0.000 0.444 244 V N 0.131 120.204 119.914 0.265 0.000 3.141 244 V HA 1.029 5.148 4.120 -0.002 0.000 0.312 244 V C -1.093 175.078 176.094 0.129 0.000 1.157 244 V CA -1.116 61.270 62.300 0.144 0.000 1.041 244 V CB 1.619 33.429 31.823 -0.022 0.000 1.071 244 V HN 0.964 nan 8.190 nan 0.000 0.441 245 A N 2.335 125.204 122.820 0.081 0.000 2.371 245 A HA 0.874 5.193 4.320 -0.002 0.000 0.311 245 A C -0.896 176.771 177.584 0.140 0.000 1.068 245 A CA -0.758 51.323 52.037 0.074 0.000 0.744 245 A CB 1.436 20.279 19.000 -0.262 0.000 1.239 245 A HN 1.072 nan 8.150 nan 0.000 0.435 246 L N 2.212 123.542 121.223 0.178 0.000 2.283 246 L HA 0.690 5.030 4.340 -0.002 0.000 0.281 246 L C 0.194 177.248 176.870 0.306 0.000 1.033 246 L CA -0.166 54.809 54.840 0.225 0.000 0.848 246 L CB 0.678 42.813 42.059 0.127 0.000 1.226 246 L HN 0.679 nan 8.230 nan 0.000 0.429 247 S N 0.294 116.078 115.700 0.140 0.000 2.627 247 S HA 0.424 4.893 4.470 -0.002 0.000 0.268 247 S C 0.285 174.732 174.600 -0.256 0.000 1.130 247 S CA 0.170 58.336 58.200 -0.057 0.000 0.819 247 S CB 1.703 64.870 63.200 -0.055 0.000 1.100 247 S HN 0.658 nan 8.310 nan 0.000 0.465 248 T N -0.706 113.659 114.554 -0.314 0.000 3.003 248 T HA 0.304 4.653 4.350 -0.002 0.000 0.261 248 T C 0.318 174.898 174.700 -0.200 0.000 1.003 248 T CA -0.103 61.821 62.100 -0.294 0.000 0.917 248 T CB -0.280 68.373 68.868 -0.358 0.000 1.084 248 T HN 0.362 nan 8.240 nan 0.000 0.522 249 N N 2.672 121.270 118.700 -0.170 0.000 2.895 249 N HA 0.147 4.886 4.740 -0.002 0.000 0.277 249 N C 0.937 176.350 175.510 -0.162 0.000 1.185 249 N CA 0.128 53.107 53.050 -0.118 0.000 1.106 249 N CB 0.291 38.761 38.487 -0.028 0.000 1.422 249 N HN 0.279 nan 8.380 nan 0.000 0.521 250 T N 0.866 115.334 114.554 -0.144 0.000 2.624 250 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 250 T C 1.816 176.448 174.700 -0.112 0.000 1.041 250 T CA 1.960 63.975 62.100 -0.141 0.000 1.159 250 T CB -0.158 68.649 68.868 -0.101 0.000 0.863 250 T HN 0.579 nan 8.240 nan 0.000 0.434 251 A N 1.733 124.513 122.820 -0.067 0.000 1.883 251 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 251 A C 2.338 179.915 177.584 -0.011 0.000 1.186 251 A CA 1.378 53.397 52.037 -0.031 0.000 0.624 251 A CB -0.336 18.656 19.000 -0.012 0.000 0.822 251 A HN 0.251 nan 8.150 nan 0.000 0.444 252 K N -0.325 120.077 120.400 0.002 0.000 2.103 252 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 252 K C 2.015 178.651 176.600 0.060 0.000 1.052 252 K CA 1.140 57.486 56.287 0.099 0.000 0.945 252 K CB -0.730 31.893 32.500 0.206 0.000 0.722 252 K HN 0.356 nan 8.250 nan 0.000 0.443 253 V N 1.625 121.382 119.914 -0.261 0.000 2.295 253 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 253 V C 2.280 178.304 176.094 -0.117 0.000 1.049 253 V CA 1.729 63.720 62.300 -0.515 0.000 1.024 253 V CB -0.349 31.082 31.823 -0.654 0.000 0.648 253 V HN 0.303 nan 8.190 nan 0.000 0.447 254 K N -0.286 120.071 120.400 -0.072 0.000 2.063 254 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 254 K C 2.264 178.891 176.600 0.045 0.000 1.048 254 K CA 1.792 58.075 56.287 -0.008 0.000 0.928 254 K CB -0.195 32.292 32.500 -0.021 0.000 0.713 254 K HN 0.494 nan 8.250 nan 0.000 0.442 255 E N -0.157 120.083 120.200 0.065 0.000 2.153 255 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 255 E C 1.701 178.365 176.600 0.108 0.000 0.988 255 E CA 0.753 57.199 56.400 0.076 0.000 0.811 255 E CB -0.035 29.715 29.700 0.083 0.000 0.746 255 E HN 0.250 nan 8.360 nan 0.000 0.466 256 F N -0.179 119.796 119.950 0.041 0.000 2.269 256 F HA -0.046 4.480 4.527 -0.002 0.000 0.301 256 F C 1.442 177.226 175.800 -0.027 0.000 1.082 256 F CA 1.761 59.788 58.000 0.045 0.000 1.360 256 F CB 0.327 39.453 39.000 0.209 0.000 1.041 256 F HN 0.172 nan 8.300 nan 0.000 0.512 257 G N 0.381 109.260 108.800 0.130 0.000 2.175 257 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.182 257 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.182 257 G C 0.134 175.131 174.900 0.162 0.000 1.003 257 G CA -0.065 45.073 45.100 0.064 0.000 0.666 257 G HN 0.279 nan 8.290 nan 0.000 0.506 258 I N 1.640 122.343 120.570 0.222 0.000 2.428 258 I HA 0.252 4.421 4.170 -0.002 0.000 0.289 258 I C 0.310 176.481 176.117 0.090 0.000 1.019 258 I CA -0.680 60.735 61.300 0.191 0.000 1.351 258 I CB 1.024 39.114 38.000 0.150 0.000 1.412 258 I HN 0.042 nan 8.210 nan 0.000 0.513 259 D N 9.239 129.702 120.400 0.105 0.000 2.434 259 D HA 0.029 4.668 4.640 -0.002 0.000 0.252 259 D C -1.394 174.898 176.300 -0.013 0.000 1.185 259 D CA -1.876 52.155 54.000 0.052 0.000 0.886 259 D CB 1.215 42.064 40.800 0.081 0.000 1.148 259 D HN 0.255 nan 8.370 nan 0.000 0.483 260 P HA -0.177 nan 4.420 nan 0.000 0.221 260 P C 0.924 178.140 177.300 -0.140 0.000 1.145 260 P CA 1.071 64.108 63.100 -0.106 0.000 0.795 260 P CB 0.331 31.980 31.700 -0.085 0.000 0.775 261 Q N -0.239 119.499 119.800 -0.104 0.000 2.226 261 Q HA -0.072 4.267 4.340 -0.002 0.000 0.204 261 Q C 0.883 176.728 176.000 -0.259 0.000 0.975 261 Q CA 0.925 56.649 55.803 -0.132 0.000 0.866 261 Q CB -0.409 28.299 28.738 -0.050 0.000 0.915 261 Q HN 0.361 nan 8.270 nan 0.000 0.440 262 N N -0.013 118.551 118.700 -0.226 0.000 2.451 262 N HA 0.124 4.863 4.740 -0.002 0.000 0.264 262 N C -0.750 174.485 175.510 -0.458 0.000 1.167 262 N CA 0.113 52.930 53.050 -0.389 0.000 0.898 262 N CB 0.437 38.918 38.487 -0.011 0.000 1.176 262 N HN 0.256 nan 8.380 nan 0.000 0.507 263 M N 0.892 120.194 119.600 -0.497 0.000 2.088 263 M HA 0.357 4.836 4.480 -0.002 0.000 0.346 263 M C -1.402 174.614 176.300 -0.474 0.000 1.111 263 M CA -0.587 54.495 55.300 -0.364 0.000 1.017 263 M CB 0.434 32.867 32.600 -0.279 0.000 1.568 263 M HN -0.140 nan 8.290 nan 0.000 0.445 264 F N 3.571 123.434 119.950 -0.144 0.000 2.361 264 F HA 0.377 4.903 4.527 -0.001 0.000 0.364 264 F C 0.205 175.953 175.800 -0.086 0.000 1.120 264 F CA -0.573 57.362 58.000 -0.108 0.000 1.102 264 F CB 0.791 39.720 39.000 -0.118 0.000 1.183 264 F HN 0.532 nan 8.300 nan 0.000 0.476 265 E N 3.705 123.876 120.200 -0.049 0.000 2.319 265 E HA 0.590 4.939 4.350 -0.002 0.000 0.268 265 E C -0.741 175.538 176.600 -0.536 0.000 1.050 265 E CA -0.516 55.702 56.400 -0.302 0.000 0.878 265 E CB 1.395 30.863 29.700 -0.385 0.000 1.066 265 E HN 0.525 nan 8.360 nan 0.000 0.406 266 F N -1.632 117.708 119.950 -1.017 0.000 2.824 266 F HA 0.691 5.217 4.527 -0.001 0.000 0.330 266 F C -1.169 173.811 175.800 -1.367 0.000 1.175 266 F CA -1.170 55.953 58.000 -1.462 0.000 0.974 266 F CB 1.255 39.909 39.000 -0.578 0.000 1.430 266 F HN 0.303 nan 8.300 nan 0.000 0.507 267 W N 0.884 121.933 121.300 -0.418 0.000 2.902 267 W HA 0.209 4.868 4.660 -0.002 0.000 0.346 267 W C 0.041 176.190 176.519 -0.617 0.000 1.139 267 W CA -0.331 56.566 57.345 -0.745 0.000 1.139 267 W CB 1.376 29.996 29.460 -1.400 0.000 1.439 267 W HN 0.730 nan 8.180 nan 0.000 0.558 268 D N -0.786 119.459 120.400 -0.258 0.000 2.309 268 D HA -0.192 4.447 4.640 -0.002 0.000 0.212 268 D C 1.408 177.745 176.300 0.061 0.000 0.968 268 D CA 1.074 55.029 54.000 -0.074 0.000 0.882 268 D CB -0.497 40.307 40.800 0.006 0.000 0.918 268 D HN 0.514 nan 8.370 nan 0.000 0.503 269 W N 0.467 121.891 121.300 0.206 0.000 3.256 269 W HA 0.367 5.026 4.660 -0.002 0.000 0.269 269 W C -0.628 176.008 176.519 0.195 0.000 1.310 269 W CA -0.641 56.787 57.345 0.139 0.000 1.673 269 W CB -0.359 29.136 29.460 0.059 0.000 1.115 269 W HN -0.251 nan 8.180 nan 0.000 0.686 270 V N 2.673 122.762 119.914 0.291 0.000 2.304 270 V HA 0.447 4.566 4.120 -0.002 0.000 0.269 270 V C 0.974 177.277 176.094 0.348 0.000 1.036 270 V CA -0.599 61.933 62.300 0.386 0.000 0.840 270 V CB 0.258 32.305 31.823 0.374 0.000 1.036 270 V HN 0.130 nan 8.190 nan 0.000 0.466 271 G N 3.234 112.270 108.800 0.394 0.000 2.442 271 G HA2 0.398 4.357 3.960 -0.002 0.000 0.249 271 G HA3 0.398 4.357 3.960 -0.002 0.000 0.249 271 G C 1.114 176.188 174.900 0.289 0.000 1.263 271 G CA 0.192 45.518 45.100 0.377 0.000 0.846 271 G HN 0.864 nan 8.290 nan 0.000 0.555 272 G N 1.908 110.810 108.800 0.170 0.000 2.476 272 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 272 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 272 G C 1.668 176.545 174.900 -0.037 0.000 1.164 272 G CA 0.946 46.080 45.100 0.058 0.000 0.768 272 G HN 0.791 nan 8.290 nan 0.000 0.560 273 R N -0.787 119.645 120.500 -0.113 0.000 2.339 273 R HA 0.124 4.463 4.340 -0.002 0.000 0.199 273 R C 0.307 176.278 176.300 -0.549 0.000 1.018 273 R CA 0.554 56.420 56.100 -0.390 0.000 1.036 273 R CB -0.314 29.678 30.300 -0.513 0.000 0.899 273 R HN 0.478 nan 8.270 nan 0.000 0.473 274 Y N 0.428 120.739 120.300 0.019 0.000 2.715 274 Y HA 0.192 4.741 4.550 -0.001 0.000 0.255 274 Y C 1.194 177.233 175.900 0.232 0.000 1.139 274 Y CA -0.381 57.773 58.100 0.089 0.000 1.151 274 Y CB 1.263 39.644 38.460 -0.131 0.000 1.201 274 Y HN 0.201 nan 8.280 nan 0.000 0.556 275 S N -0.863 114.927 115.700 0.150 0.000 2.523 275 S HA -0.019 4.450 4.470 -0.002 0.000 0.217 275 S C 1.618 176.163 174.600 -0.092 0.000 0.996 275 S CA 0.033 58.263 58.200 0.051 0.000 0.921 275 S CB -0.498 62.625 63.200 -0.128 0.000 0.829 275 S HN 0.441 nan 8.310 nan 0.000 0.495 276 L N -1.241 119.816 121.223 -0.276 0.000 2.261 276 L HA 0.256 4.596 4.340 -0.002 0.000 0.216 276 L C 1.830 178.534 176.870 -0.277 0.000 1.114 276 L CA 1.019 55.621 54.840 -0.397 0.000 0.777 276 L CB -1.550 40.141 42.059 -0.614 0.000 0.910 276 L HN 0.373 nan 8.230 nan 0.000 0.440 277 W N 0.826 122.193 121.300 0.112 0.000 2.678 277 W HA 0.196 4.855 4.660 -0.002 0.000 0.256 277 W C 1.849 178.519 176.519 0.252 0.000 1.280 277 W CA 0.375 57.797 57.345 0.129 0.000 1.345 277 W CB -0.744 28.776 29.460 0.100 0.000 1.118 277 W HN 0.361 nan 8.180 nan 0.000 0.629 278 S N 0.352 116.260 115.700 0.347 0.000 2.590 278 S HA 0.642 5.111 4.470 -0.002 0.000 0.282 278 S C 1.679 176.361 174.600 0.137 0.000 1.136 278 S CA -0.120 58.241 58.200 0.268 0.000 1.030 278 S CB 0.544 63.805 63.200 0.102 0.000 1.195 278 S HN 0.048 nan 8.310 nan 0.000 0.506 279 A N 0.372 123.216 122.820 0.041 0.000 1.997 279 A HA -0.094 4.225 4.320 -0.002 0.000 0.221 279 A C 2.073 179.539 177.584 -0.196 0.000 1.172 279 A CA 1.646 53.658 52.037 -0.042 0.000 0.645 279 A CB -1.228 17.815 19.000 0.071 0.000 0.813 279 A HN 0.733 nan 8.150 nan 0.000 0.454 280 I N -0.170 120.201 120.570 -0.332 0.000 2.423 280 I HA -0.199 3.970 4.170 -0.002 0.000 0.254 280 I C 2.299 178.299 176.117 -0.196 0.000 1.151 280 I CA 1.480 62.590 61.300 -0.316 0.000 1.421 280 I CB -1.657 36.086 38.000 -0.429 0.000 1.079 280 I HN 0.385 nan 8.210 nan 0.000 0.431 281 G N 0.219 108.931 108.800 -0.147 0.000 3.124 281 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.212 281 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.212 281 G C 1.547 176.230 174.900 -0.362 0.000 1.181 281 G CA -0.187 44.830 45.100 -0.138 0.000 0.803 281 G HN 0.251 nan 8.290 nan 0.000 0.529 282 L N 2.010 123.023 121.223 -0.351 0.000 2.043 282 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 282 L C 3.064 179.773 176.870 -0.269 0.000 1.075 282 L CA 2.609 57.208 54.840 -0.401 0.000 0.752 282 L CB -0.601 41.161 42.059 -0.496 0.000 0.891 282 L HN 0.323 nan 8.230 nan 0.000 0.432 283 S N -1.058 114.538 115.700 -0.174 0.000 2.399 283 S HA -0.196 4.273 4.470 -0.002 0.000 0.231 283 S C 2.032 176.616 174.600 -0.026 0.000 1.022 283 S CA 1.505 59.645 58.200 -0.100 0.000 0.983 283 S CB -1.018 62.137 63.200 -0.075 0.000 0.803 283 S HN 0.528 nan 8.310 nan 0.000 0.480 284 I N 2.397 122.945 120.570 -0.036 0.000 2.142 284 I HA -0.128 4.041 4.170 -0.002 0.000 0.240 284 I C 3.112 179.237 176.117 0.014 0.000 1.078 284 I CA 1.252 62.575 61.300 0.039 0.000 1.343 284 I CB -0.729 37.321 38.000 0.085 0.000 1.046 284 I HN 0.417 nan 8.210 nan 0.000 0.405 285 A N 0.760 123.449 122.820 -0.219 0.000 1.933 285 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 285 A C 2.309 179.889 177.584 -0.007 0.000 1.175 285 A CA 1.381 53.316 52.037 -0.170 0.000 0.628 285 A CB -0.823 17.917 19.000 -0.434 0.000 0.814 285 A HN 0.380 nan 8.150 nan 0.000 0.444 286 L N -1.806 119.395 121.223 -0.038 0.000 2.056 286 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 286 L C 2.660 179.558 176.870 0.047 0.000 1.078 286 L CA 1.696 56.523 54.840 -0.022 0.000 0.749 286 L CB -0.515 41.502 42.059 -0.070 0.000 0.901 286 L HN 0.571 nan 8.230 nan 0.000 0.433 287 H N -0.289 118.761 119.070 -0.033 0.000 2.333 287 H HA -0.094 4.461 4.556 -0.002 0.000 0.302 287 H C 1.823 177.176 175.328 0.042 0.000 1.075 287 H CA 1.935 57.978 56.048 -0.008 0.000 1.348 287 H CB 0.155 29.917 29.762 0.001 0.000 1.393 287 H HN 0.169 nan 8.280 nan 0.000 0.509 288 V N -2.885 117.070 119.914 0.067 0.000 3.621 288 V HA 0.482 4.601 4.120 -0.002 0.000 0.285 288 V C 0.877 177.107 176.094 0.226 0.000 1.346 288 V CA 0.471 62.830 62.300 0.098 0.000 1.104 288 V CB -0.324 31.570 31.823 0.119 0.000 0.913 288 V HN 0.695 nan 8.190 nan 0.000 0.432 289 G N -0.200 108.684 108.800 0.140 0.000 2.692 289 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.686 289 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 289 G C -0.417 174.588 174.900 0.174 0.000 1.243 289 G CA -0.036 45.141 45.100 0.128 0.000 0.782 289 G HN 0.328 nan 8.290 nan 0.000 0.625 290 F N 0.788 120.770 119.950 0.053 0.000 2.186 290 F HA 0.010 4.536 4.527 -0.001 0.000 0.299 290 F C 2.342 178.226 175.800 0.140 0.000 1.090 290 F CA 2.308 60.379 58.000 0.119 0.000 1.307 290 F CB 0.092 39.144 39.000 0.086 0.000 1.019 290 F HN 0.538 nan 8.300 nan 0.000 0.489 291 D N -0.735 119.736 120.400 0.118 0.000 2.104 291 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 291 D C 2.077 178.341 176.300 -0.061 0.000 0.994 291 D CA 1.863 55.856 54.000 -0.011 0.000 0.830 291 D CB -0.624 40.108 40.800 -0.112 0.000 0.959 291 D HN 0.458 nan 8.370 nan 0.000 0.452 292 H N -1.378 117.697 119.070 0.009 0.000 2.421 292 H HA -0.072 4.484 4.556 -0.001 0.000 0.298 292 H C 1.789 177.082 175.328 -0.059 0.000 1.087 292 H CA 0.695 56.713 56.048 -0.051 0.000 1.330 292 H CB -0.042 29.691 29.762 -0.048 0.000 1.388 292 H HN 0.074 nan 8.280 nan 0.000 0.526 293 F N 1.898 121.788 119.950 -0.099 0.000 2.134 293 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 293 F C 2.060 177.713 175.800 -0.245 0.000 1.097 293 F CA 1.430 59.299 58.000 -0.219 0.000 1.264 293 F CB -0.069 38.706 39.000 -0.375 0.000 1.001 293 F HN 0.099 nan 8.300 nan 0.000 0.479 294 E N -0.398 119.615 120.200 -0.311 0.000 2.153 294 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 294 E C 2.139 178.650 176.600 -0.147 0.000 0.988 294 E CA 1.401 57.646 56.400 -0.258 0.000 0.811 294 E CB -0.224 29.406 29.700 -0.117 0.000 0.746 294 E HN 0.607 nan 8.360 nan 0.000 0.466 295 Q N 0.348 120.100 119.800 -0.080 0.000 2.079 295 Q HA -0.159 4.180 4.340 -0.002 0.000 0.200 295 Q C 2.302 178.274 176.000 -0.048 0.000 0.974 295 Q CA 0.859 56.664 55.803 0.003 0.000 0.840 295 Q CB -0.110 28.649 28.738 0.036 0.000 0.898 295 Q HN 0.183 nan 8.270 nan 0.000 0.430 296 L N 0.676 121.821 121.223 -0.130 0.000 2.012 296 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 296 L C 1.935 178.760 176.870 -0.076 0.000 1.073 296 L CA 1.684 56.445 54.840 -0.131 0.000 0.748 296 L CB -0.390 41.555 42.059 -0.190 0.000 0.891 296 L HN 0.214 nan 8.230 nan 0.000 0.431 297 L N -1.274 119.831 121.223 -0.196 0.000 2.042 297 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 297 L C 2.490 179.294 176.870 -0.111 0.000 1.076 297 L CA 1.470 56.232 54.840 -0.129 0.000 0.749 297 L CB -0.770 41.157 42.059 -0.221 0.000 0.893 297 L HN 0.250 nan 8.230 nan 0.000 0.432 298 S N 0.016 115.665 115.700 -0.084 0.000 2.382 298 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 298 S C 2.010 176.479 174.600 -0.218 0.000 1.027 298 S CA 1.160 59.374 58.200 0.023 0.000 0.991 298 S CB -0.493 62.815 63.200 0.181 0.000 0.823 298 S HN 0.620 nan 8.310 nan 0.000 0.469 299 G N 1.350 109.710 108.800 -0.734 0.000 2.402 299 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.216 299 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.216 299 G C 1.573 176.200 174.900 -0.455 0.000 1.162 299 G CA 0.807 45.096 45.100 -1.352 0.000 0.777 299 G HN 0.562 nan 8.290 nan 0.000 0.539 300 A N 0.469 123.125 122.820 -0.274 0.000 1.908 300 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 300 A C 2.132 179.655 177.584 -0.102 0.000 1.181 300 A CA 2.175 54.051 52.037 -0.269 0.000 0.627 300 A CB -0.841 17.696 19.000 -0.771 0.000 0.818 300 A HN 0.498 nan 8.150 nan 0.000 0.445 301 H N -2.195 116.787 119.070 -0.146 0.000 2.352 301 H HA -0.207 4.348 4.556 -0.002 0.000 0.299 301 H C 1.739 177.114 175.328 0.078 0.000 1.097 301 H CA 2.057 58.088 56.048 -0.029 0.000 1.311 301 H CB -0.474 29.285 29.762 -0.005 0.000 1.377 301 H HN 0.694 nan 8.280 nan 0.000 0.504 302 W N 0.131 121.378 121.300 -0.088 0.000 2.335 302 W HA -0.269 4.390 4.660 -0.001 0.000 0.311 302 W C 2.385 178.900 176.519 -0.006 0.000 1.213 302 W CA 1.978 59.304 57.345 -0.033 0.000 1.274 302 W CB -0.336 29.191 29.460 0.113 0.000 1.148 302 W HN 0.284 nan 8.180 nan 0.000 0.498 303 M N 0.972 120.780 119.600 0.345 0.000 2.229 303 M HA -0.172 4.307 4.480 -0.002 0.000 0.264 303 M C 1.379 177.815 176.300 0.227 0.000 1.063 303 M CA 2.014 57.499 55.300 0.308 0.000 1.114 303 M CB -0.816 31.960 32.600 0.294 0.000 1.387 303 M HN -0.112 nan 8.290 nan 0.000 0.420 304 D N -0.362 120.153 120.400 0.191 0.000 2.097 304 D HA -0.179 4.460 4.640 -0.002 0.000 0.195 304 D C 2.007 178.349 176.300 0.070 0.000 0.989 304 D CA 1.166 55.356 54.000 0.317 0.000 0.827 304 D CB -0.311 40.660 40.800 0.284 0.000 0.966 304 D HN 0.416 nan 8.370 nan 0.000 0.456 305 Q N -0.132 119.544 119.800 -0.207 0.000 2.079 305 Q HA -0.141 4.198 4.340 -0.002 0.000 0.200 305 Q C 2.134 177.892 176.000 -0.403 0.000 0.974 305 Q CA 0.827 56.405 55.803 -0.375 0.000 0.840 305 Q CB -0.642 27.797 28.738 -0.497 0.000 0.898 305 Q HN 0.608 nan 8.270 nan 0.000 0.430 306 H N -0.186 118.558 119.070 -0.543 0.000 2.319 306 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 306 H C 1.894 177.106 175.328 -0.193 0.000 1.092 306 H CA 1.607 57.379 56.048 -0.460 0.000 1.302 306 H CB -0.206 29.250 29.762 -0.511 0.000 1.373 306 H HN 0.183 nan 8.280 nan 0.000 0.497 307 F N 1.184 120.984 119.950 -0.250 0.000 2.134 307 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 307 F C 2.433 177.963 175.800 -0.450 0.000 1.097 307 F CA 1.115 58.943 58.000 -0.286 0.000 1.264 307 F CB -0.858 37.997 39.000 -0.241 0.000 1.001 307 F HN 0.204 nan 8.300 nan 0.000 0.479 308 L N 0.533 121.328 121.223 -0.714 0.000 2.056 308 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 308 L C 2.052 178.528 176.870 -0.657 0.000 1.078 308 L CA 1.946 56.206 54.840 -0.966 0.000 0.749 308 L CB -0.656 40.754 42.059 -1.082 0.000 0.901 308 L HN 0.057 nan 8.230 nan 0.000 0.433 309 K N -1.851 118.241 120.400 -0.513 0.000 2.352 309 K HA 0.164 4.483 4.320 -0.002 0.000 0.194 309 K C 0.140 176.529 176.600 -0.352 0.000 1.038 309 K CA 0.127 56.178 56.287 -0.394 0.000 1.023 309 K CB 0.339 32.638 32.500 -0.335 0.000 0.840 309 K HN 0.204 nan 8.250 nan 0.000 0.519 310 T N 3.581 117.885 114.554 -0.418 0.000 2.817 310 T HA 0.220 4.569 4.350 -0.002 0.000 0.293 310 T C -2.575 171.960 174.700 -0.275 0.000 0.964 310 T CA -1.596 60.285 62.100 -0.367 0.000 1.085 310 T CB 1.307 69.829 68.868 -0.578 0.000 0.921 310 T HN -0.129 nan 8.240 nan 0.000 0.502 311 P HA 0.079 nan 4.420 nan 0.000 0.264 311 P C 1.064 178.282 177.300 -0.138 0.000 1.183 311 P CA -0.043 62.964 63.100 -0.155 0.000 0.763 311 P CB 0.438 32.066 31.700 -0.120 0.000 0.807 312 L N 2.515 123.665 121.223 -0.122 0.000 2.081 312 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 312 L C 2.248 179.066 176.870 -0.085 0.000 1.080 312 L CA 1.678 56.463 54.840 -0.093 0.000 0.754 312 L CB -0.798 41.212 42.059 -0.081 0.000 0.893 312 L HN 0.554 nan 8.230 nan 0.000 0.433 313 E N 0.471 120.616 120.200 -0.092 0.000 2.409 313 E HA -0.188 4.161 4.350 -0.002 0.000 0.198 313 E C 0.824 177.380 176.600 -0.074 0.000 1.024 313 E CA 0.985 57.328 56.400 -0.096 0.000 0.861 313 E CB -0.010 29.630 29.700 -0.100 0.000 0.788 313 E HN 0.426 nan 8.360 nan 0.000 0.521 314 K N 0.883 121.251 120.400 -0.053 0.000 2.592 314 K HA 0.171 4.490 4.320 -0.002 0.000 0.203 314 K C -0.140 176.488 176.600 0.046 0.000 1.070 314 K CA -0.298 55.991 56.287 0.002 0.000 1.062 314 K CB 0.360 32.862 32.500 0.003 0.000 0.814 314 K HN -0.038 nan 8.250 nan 0.000 0.502 315 N N 1.378 120.083 118.700 0.009 0.000 2.485 315 N HA 0.188 4.927 4.740 -0.002 0.000 0.243 315 N C 0.710 176.330 175.510 0.183 0.000 0.987 315 N CA 0.120 53.197 53.050 0.044 0.000 0.940 315 N CB 1.572 40.038 38.487 -0.034 0.000 1.122 315 N HN 0.087 nan 8.380 nan 0.000 0.509 316 A N 6.855 129.937 122.820 0.437 0.000 1.869 316 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 316 A C -0.579 177.048 177.584 0.072 0.000 1.203 316 A CA 1.511 53.668 52.037 0.201 0.000 0.638 316 A CB -1.378 17.704 19.000 0.137 0.000 0.831 316 A HN 0.628 nan 8.150 nan 0.000 0.450 317 P HA -0.085 nan 4.420 nan 0.000 0.218 317 P C 1.628 178.912 177.300 -0.028 0.000 1.149 317 P CA 1.506 64.582 63.100 -0.039 0.000 0.817 317 P CB -0.302 31.322 31.700 -0.126 0.000 0.785 318 V N 0.412 120.359 119.914 0.055 0.000 2.295 318 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 318 V C 2.793 178.856 176.094 -0.052 0.000 1.049 318 V CA 1.587 63.914 62.300 0.045 0.000 1.024 318 V CB -1.265 30.612 31.823 0.091 0.000 0.648 318 V HN 0.016 nan 8.190 nan 0.000 0.447 319 L N -0.763 120.400 121.223 -0.101 0.000 2.046 319 L HA -0.168 4.172 4.340 -0.002 0.000 0.208 319 L C 2.442 179.202 176.870 -0.182 0.000 1.077 319 L CA 1.446 56.149 54.840 -0.227 0.000 0.747 319 L CB -0.588 41.211 42.059 -0.434 0.000 0.896 319 L HN 0.304 nan 8.230 nan 0.000 0.432 320 L N -0.243 120.908 121.223 -0.120 0.000 2.046 320 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 320 L C 2.926 179.778 176.870 -0.030 0.000 1.077 320 L CA 1.183 55.992 54.840 -0.053 0.000 0.747 320 L CB -0.775 41.226 42.059 -0.096 0.000 0.896 320 L HN 0.250 nan 8.230 nan 0.000 0.432 321 A N 0.278 123.060 122.820 -0.064 0.000 1.877 321 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 321 A C 2.255 179.798 177.584 -0.068 0.000 1.186 321 A CA 1.505 53.495 52.037 -0.079 0.000 0.620 321 A CB -0.735 18.207 19.000 -0.096 0.000 0.822 321 A HN 0.352 nan 8.150 nan 0.000 0.443 322 L N -0.745 120.437 121.223 -0.069 0.000 2.046 322 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 322 L C 2.568 179.439 176.870 0.003 0.000 1.077 322 L CA 1.049 55.856 54.840 -0.056 0.000 0.747 322 L CB -0.568 41.431 42.059 -0.100 0.000 0.896 322 L HN 0.372 nan 8.230 nan 0.000 0.432 323 L N -0.498 120.730 121.223 0.008 0.000 2.046 323 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 323 L C 2.690 179.669 176.870 0.181 0.000 1.077 323 L CA 1.409 56.291 54.840 0.070 0.000 0.747 323 L CB -1.160 41.002 42.059 0.170 0.000 0.896 323 L HN 0.306 nan 8.230 nan 0.000 0.432 324 G N 0.313 109.246 108.800 0.222 0.000 2.418 324 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 324 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 324 G C 1.530 176.611 174.900 0.302 0.000 1.158 324 G CA 0.535 45.812 45.100 0.295 0.000 0.771 324 G HN 0.163 nan 8.290 nan 0.000 0.545 325 I N -0.121 120.565 120.570 0.193 0.000 2.208 325 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 325 I C 2.421 178.743 176.117 0.342 0.000 1.097 325 I CA 0.860 62.306 61.300 0.243 0.000 1.363 325 I CB -1.126 36.930 38.000 0.093 0.000 1.051 325 I HN 0.480 nan 8.210 nan 0.000 0.413 326 W N 1.375 122.696 121.300 0.035 0.000 2.333 326 W HA -0.318 4.341 4.660 -0.003 0.000 0.316 326 W C 2.557 179.149 176.519 0.122 0.000 1.215 326 W CA 1.498 58.833 57.345 -0.017 0.000 1.278 326 W CB -0.437 28.892 29.460 -0.217 0.000 1.154 326 W HN 0.091 nan 8.180 nan 0.000 0.486 327 Y N 0.329 120.831 120.300 0.337 0.000 2.263 327 Y HA -0.129 4.422 4.550 0.001 0.000 0.292 327 Y C 2.433 178.457 175.900 0.206 0.000 1.130 327 Y CA 1.389 59.620 58.100 0.218 0.000 1.179 327 Y CB -1.113 37.471 38.460 0.207 0.000 0.998 327 Y HN -0.084 nan 8.280 nan 0.000 0.532 328 I N -0.174 120.630 120.570 0.390 0.000 2.206 328 I HA -0.250 3.919 4.170 -0.002 0.000 0.239 328 I C 1.351 177.620 176.117 0.253 0.000 1.078 328 I CA 1.574 63.070 61.300 0.327 0.000 1.367 328 I CB -0.291 37.960 38.000 0.420 0.000 1.078 328 I HN 0.134 nan 8.210 nan 0.000 0.413 329 N N -0.999 117.879 118.700 0.297 0.000 2.424 329 N HA -0.002 4.737 4.740 -0.002 0.000 0.178 329 N C 1.392 176.980 175.510 0.130 0.000 1.060 329 N CA 0.437 53.665 53.050 0.297 0.000 0.901 329 N CB 0.244 39.024 38.487 0.487 0.000 0.979 329 N HN 0.316 nan 8.380 nan 0.000 0.451 330 C N -1.336 117.896 119.300 -0.112 0.000 2.406 330 C HA 0.205 4.664 4.460 -0.002 0.000 0.343 330 C C 1.815 176.270 174.990 -0.892 0.000 1.397 330 C CA -0.197 58.421 59.018 -0.668 0.000 2.069 330 C CB -0.809 26.298 27.740 -1.055 0.000 2.374 330 C HN 0.415 nan 8.230 nan 0.000 0.545 331 Y N 1.248 121.270 120.300 -0.462 0.000 2.517 331 Y HA 0.248 4.799 4.550 0.001 0.000 0.281 331 Y C 2.123 178.014 175.900 -0.015 0.000 1.125 331 Y CA 1.214 59.230 58.100 -0.140 0.000 1.283 331 Y CB -0.246 38.237 38.460 0.038 0.000 1.042 331 Y HN 0.444 nan 8.280 nan 0.000 0.547 332 G N -0.219 108.662 108.800 0.135 0.000 2.160 332 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.244 332 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.244 332 G C -0.172 174.811 174.900 0.139 0.000 1.022 332 G CA -0.054 45.118 45.100 0.119 0.000 0.741 332 G HN 0.293 nan 8.290 nan 0.000 0.508 333 C N 0.697 120.109 119.300 0.187 0.000 2.627 333 C HA 0.304 4.763 4.460 -0.002 0.000 0.404 333 C C 1.861 176.942 174.990 0.152 0.000 1.340 333 C CA -0.047 59.067 59.018 0.159 0.000 1.758 333 C CB 0.304 28.145 27.740 0.168 0.000 2.501 333 C HN 0.626 nan 8.230 nan 0.000 0.588 334 E N 0.709 120.976 120.200 0.111 0.000 2.208 334 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 334 E C 1.158 177.841 176.600 0.137 0.000 0.988 334 E CA 1.003 57.458 56.400 0.092 0.000 0.828 334 E CB 0.253 29.977 29.700 0.041 0.000 0.763 334 E HN 0.898 nan 8.360 nan 0.000 0.478 335 T N -2.233 112.434 114.554 0.188 0.000 2.930 335 T HA 0.435 4.784 4.350 -0.002 0.000 0.290 335 T C -1.044 173.863 174.700 0.345 0.000 1.052 335 T CA -0.898 61.378 62.100 0.294 0.000 1.017 335 T CB 2.145 71.239 68.868 0.378 0.000 1.137 335 T HN 0.048 nan 8.240 nan 0.000 0.511 336 H N -0.069 119.148 119.070 0.244 0.000 3.018 336 H HA 0.647 5.204 4.556 0.001 0.000 0.334 336 H C -0.800 174.463 175.328 -0.108 0.000 0.983 336 H CA -0.238 55.874 56.048 0.106 0.000 1.363 336 H CB 1.160 31.005 29.762 0.137 0.000 1.668 336 H HN 1.065 nan 8.280 nan 0.000 0.513 337 A N 5.819 128.247 122.820 -0.654 0.000 2.290 337 A HA 0.526 4.845 4.320 -0.002 0.000 0.310 337 A C -0.897 176.335 177.584 -0.588 0.000 1.202 337 A CA -0.687 50.790 52.037 -0.933 0.000 0.837 337 A CB 0.342 18.650 19.000 -1.154 0.000 1.139 337 A HN 0.705 nan 8.150 nan 0.000 0.509 338 L N 3.424 124.423 121.223 -0.374 0.000 2.280 338 L HA 0.417 4.756 4.340 -0.002 0.000 0.287 338 L C -0.855 175.963 176.870 -0.088 0.000 1.023 338 L CA -0.105 54.676 54.840 -0.098 0.000 0.819 338 L CB 1.069 43.172 42.059 0.074 0.000 1.212 338 L HN 0.611 nan 8.230 nan 0.000 0.420 339 L N 5.914 127.083 121.223 -0.090 0.000 2.495 339 L HA 0.374 4.713 4.340 -0.002 0.000 0.248 339 L C -2.331 174.626 176.870 0.145 0.000 1.229 339 L CA -1.608 53.183 54.840 -0.083 0.000 0.942 339 L CB 1.108 42.913 42.059 -0.423 0.000 1.242 339 L HN 0.333 nan 8.230 nan 0.000 0.484 340 P HA 0.051 nan 4.420 nan 0.000 0.282 340 P C -0.848 176.625 177.300 0.288 0.000 1.262 340 P CA -0.155 63.102 63.100 0.262 0.000 0.773 340 P CB 0.579 32.359 31.700 0.134 0.000 0.879 341 Y N 2.535 122.952 120.300 0.196 0.000 2.735 341 Y HA 0.253 4.797 4.550 -0.009 0.000 0.354 341 Y C 0.653 176.622 175.900 0.115 0.000 1.288 341 Y CA 0.325 58.529 58.100 0.174 0.000 1.836 341 Y CB -0.265 38.354 38.460 0.265 0.000 1.920 341 Y HN 0.341 nan 8.280 nan 0.000 0.438 342 D N 0.736 121.232 120.400 0.160 0.000 2.484 342 D HA 0.002 4.641 4.640 -0.002 0.000 0.206 342 D C 0.327 176.693 176.300 0.110 0.000 1.322 342 D CA -0.142 53.950 54.000 0.152 0.000 0.913 342 D CB 1.414 42.338 40.800 0.208 0.000 1.559 342 D HN 0.171 nan 8.370 nan 0.000 0.565 343 Q N 2.403 122.214 119.800 0.018 0.000 2.124 343 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 343 Q C 1.236 177.278 176.000 0.070 0.000 0.977 343 Q CA 1.694 57.471 55.803 -0.043 0.000 0.850 343 Q CB -0.211 28.401 28.738 -0.209 0.000 0.901 343 Q HN 0.684 nan 8.270 nan 0.000 0.429 344 Y N -1.071 119.315 120.300 0.144 0.000 2.274 344 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 344 Y C 1.518 177.545 175.900 0.212 0.000 1.145 344 Y CA 0.585 58.794 58.100 0.183 0.000 1.203 344 Y CB 0.035 38.579 38.460 0.141 0.000 0.984 344 Y HN 0.106 nan 8.280 nan 0.000 0.533 345 M N 0.333 120.121 119.600 0.314 0.000 2.608 345 M HA -0.009 4.470 4.480 -0.002 0.000 0.224 345 M C 1.211 177.645 176.300 0.223 0.000 1.204 345 M CA 0.305 55.734 55.300 0.214 0.000 0.984 345 M CB -0.454 32.207 32.600 0.101 0.000 1.691 345 M HN 0.463 nan 8.290 nan 0.000 0.469 346 H N -1.352 117.797 119.070 0.131 0.000 2.518 346 H HA 0.033 4.588 4.556 -0.002 0.000 0.289 346 H C 1.466 176.861 175.328 0.112 0.000 1.051 346 H CA 0.818 56.928 56.048 0.103 0.000 1.280 346 H CB 0.097 29.895 29.762 0.060 0.000 1.380 346 H HN 0.106 nan 8.280 nan 0.000 0.566 347 R N -0.398 119.915 120.500 -0.312 0.000 2.468 347 R HA 0.102 4.441 4.340 -0.002 0.000 0.280 347 R C 0.767 177.055 176.300 -0.020 0.000 0.963 347 R CA -0.253 55.707 56.100 -0.233 0.000 1.083 347 R CB -0.814 29.247 30.300 -0.398 0.000 1.200 347 R HN 0.358 nan 8.270 nan 0.000 0.541 348 F N 1.720 121.636 119.950 -0.056 0.000 2.102 348 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 348 F C 2.120 177.987 175.800 0.113 0.000 1.105 348 F CA 1.673 59.691 58.000 0.029 0.000 1.239 348 F CB -0.074 38.975 39.000 0.081 0.000 0.991 348 F HN 0.100 nan 8.300 nan 0.000 0.474 349 A N 0.314 123.251 122.820 0.195 0.000 1.877 349 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 349 A C 2.400 179.998 177.584 0.023 0.000 1.186 349 A CA 1.933 54.028 52.037 0.096 0.000 0.620 349 A CB -1.612 17.451 19.000 0.105 0.000 0.822 349 A HN 0.487 nan 8.150 nan 0.000 0.443 350 A N -1.601 121.223 122.820 0.006 0.000 1.940 350 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 350 A C 2.127 179.641 177.584 -0.117 0.000 1.176 350 A CA 1.739 53.752 52.037 -0.040 0.000 0.631 350 A CB -0.825 18.148 19.000 -0.044 0.000 0.814 350 A HN 0.761 nan 8.150 nan 0.000 0.446 351 Y N -0.780 119.340 120.300 -0.300 0.000 2.128 351 Y HA -0.206 4.343 4.550 -0.002 0.000 0.284 351 Y C 1.785 177.340 175.900 -0.575 0.000 1.154 351 Y CA 2.006 59.809 58.100 -0.495 0.000 1.149 351 Y CB -0.408 37.639 38.460 -0.689 0.000 0.976 351 Y HN 0.286 nan 8.280 nan 0.000 0.505 352 F N 0.218 119.975 119.950 -0.322 0.000 2.780 352 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 352 F C 2.238 177.885 175.800 -0.255 0.000 1.146 352 F CA 0.537 58.318 58.000 -0.364 0.000 1.428 352 F CB -0.153 38.610 39.000 -0.395 0.000 1.115 352 F HN 0.129 nan 8.300 nan 0.000 0.583 353 Q N 0.052 119.805 119.800 -0.077 0.000 2.061 353 Q HA -0.291 4.048 4.340 -0.002 0.000 0.204 353 Q C 2.185 178.107 176.000 -0.131 0.000 0.984 353 Q CA 1.823 57.590 55.803 -0.059 0.000 0.846 353 Q CB -0.261 28.452 28.738 -0.042 0.000 0.902 353 Q HN 0.523 nan 8.270 nan 0.000 0.421 354 Q N -0.276 119.365 119.800 -0.265 0.000 2.020 354 Q HA -0.120 4.219 4.340 -0.002 0.000 0.198 354 Q C 2.119 177.915 176.000 -0.340 0.000 0.974 354 Q CA 1.377 56.996 55.803 -0.305 0.000 0.829 354 Q CB -0.276 28.228 28.738 -0.391 0.000 0.894 354 Q HN 0.427 nan 8.270 nan 0.000 0.433 355 G N 0.822 109.308 108.800 -0.524 0.000 2.469 355 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 355 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 355 G C 1.215 176.058 174.900 -0.095 0.000 1.150 355 G CA 1.222 46.055 45.100 -0.445 0.000 0.763 355 G HN 0.406 nan 8.290 nan 0.000 0.561 356 D N 0.001 120.420 120.400 0.031 0.000 2.146 356 D HA 0.046 4.686 4.640 -0.002 0.000 0.209 356 D C 2.757 179.087 176.300 0.049 0.000 0.973 356 D CA 0.588 54.640 54.000 0.087 0.000 0.860 356 D CB -0.122 40.743 40.800 0.109 0.000 1.015 356 D HN 0.283 nan 8.370 nan 0.000 0.465 357 M N 0.303 119.912 119.600 0.014 0.000 2.200 357 M HA -0.043 4.436 4.480 -0.002 0.000 0.265 357 M C 2.130 178.425 176.300 -0.009 0.000 1.066 357 M CA 0.967 56.274 55.300 0.013 0.000 1.127 357 M CB -0.056 32.546 32.600 0.004 0.000 1.379 357 M HN -0.001 nan 8.290 nan 0.000 0.420 358 E N -0.137 120.036 120.200 -0.045 0.000 2.216 358 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 358 E C 1.769 178.357 176.600 -0.020 0.000 0.988 358 E CA 0.881 57.254 56.400 -0.045 0.000 0.834 358 E CB 0.293 29.942 29.700 -0.085 0.000 0.772 358 E HN 0.362 nan 8.360 nan 0.000 0.479 359 S N 0.838 116.530 115.700 -0.013 0.000 2.345 359 S HA -0.031 4.438 4.470 -0.002 0.000 0.219 359 S C 1.331 175.943 174.600 0.019 0.000 1.031 359 S CA 0.990 59.190 58.200 -0.000 0.000 0.984 359 S CB -0.012 63.208 63.200 0.034 0.000 0.874 359 S HN 0.274 nan 8.310 nan 0.000 0.451 360 N N 0.471 119.215 118.700 0.073 0.000 2.184 360 N HA 0.181 4.920 4.740 -0.002 0.000 0.206 360 N C 0.429 175.977 175.510 0.064 0.000 1.151 360 N CA 0.034 53.168 53.050 0.140 0.000 0.878 360 N CB 0.500 39.181 38.487 0.324 0.000 1.014 360 N HN 0.297 nan 8.380 nan 0.000 0.512 361 G N 1.168 109.988 108.800 0.033 0.000 3.008 361 G HA2 0.139 4.098 3.960 -0.002 0.000 0.272 361 G HA3 0.139 4.098 3.960 -0.002 0.000 0.272 361 G C 0.186 175.104 174.900 0.031 0.000 0.764 361 G CA 0.036 45.137 45.100 0.001 0.000 2.029 361 G HN -0.125 nan 8.290 nan 0.000 0.587 362 K N 0.404 120.827 120.400 0.037 0.000 2.480 362 K HA 0.336 4.656 4.320 -0.002 0.000 0.258 362 K C -0.506 176.184 176.600 0.150 0.000 0.990 362 K CA -0.968 55.392 56.287 0.122 0.000 0.857 362 K CB 2.037 34.602 32.500 0.110 0.000 1.384 362 K HN 0.449 nan 8.250 nan 0.000 0.446 363 Y N -1.395 118.880 120.300 -0.041 0.000 2.729 363 Y HA 0.404 4.953 4.550 -0.001 0.000 0.266 363 Y C -0.264 175.606 175.900 -0.051 0.000 1.064 363 Y CA -0.565 57.484 58.100 -0.085 0.000 1.251 363 Y CB 0.838 39.244 38.460 -0.089 0.000 1.379 363 Y HN 0.153 nan 8.280 nan 0.000 0.569 364 I N 3.396 123.776 120.570 -0.317 0.000 2.378 364 I HA 0.277 4.446 4.170 -0.002 0.000 0.291 364 I C 0.591 176.683 176.117 -0.043 0.000 0.992 364 I CA -0.673 60.453 61.300 -0.290 0.000 1.154 364 I CB 1.477 39.277 38.000 -0.333 0.000 1.315 364 I HN 0.321 nan 8.210 nan 0.000 0.448 365 T N 2.005 116.548 114.554 -0.019 0.000 2.788 365 T HA 0.246 4.595 4.350 -0.002 0.000 0.280 365 T C 1.184 175.934 174.700 0.084 0.000 0.984 365 T CA -0.517 61.624 62.100 0.069 0.000 0.972 365 T CB 1.481 70.379 68.868 0.049 0.000 1.039 365 T HN 0.641 nan 8.240 nan 0.000 0.530 366 K N 0.243 120.669 120.400 0.043 0.000 2.113 366 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 366 K C 2.392 178.897 176.600 -0.159 0.000 1.047 366 K CA 1.796 57.950 56.287 -0.220 0.000 0.928 366 K CB -0.549 31.691 32.500 -0.433 0.000 0.716 366 K HN 0.734 nan 8.250 nan 0.000 0.446 367 S N -1.379 114.271 115.700 -0.083 0.000 2.481 367 S HA 0.036 4.505 4.470 -0.002 0.000 0.231 367 S C 1.450 176.025 174.600 -0.041 0.000 0.996 367 S CA 0.826 58.990 58.200 -0.061 0.000 0.942 367 S CB 0.030 63.206 63.200 -0.041 0.000 0.768 367 S HN 0.576 nan 8.310 nan 0.000 0.520 368 G N 0.498 109.279 108.800 -0.032 0.000 2.194 368 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.236 368 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.236 368 G C 0.226 175.084 174.900 -0.069 0.000 0.987 368 G CA -0.052 45.023 45.100 -0.042 0.000 0.635 368 G HN 1.277 nan 8.290 nan 0.000 0.520 369 A N 0.303 123.090 122.820 -0.056 0.000 2.340 369 A HA 0.723 5.042 4.320 -0.002 0.000 0.268 369 A C 0.801 178.327 177.584 -0.096 0.000 1.100 369 A CA 0.116 52.116 52.037 -0.061 0.000 0.803 369 A CB 0.399 19.380 19.000 -0.032 0.000 1.043 369 A HN 0.579 nan 8.150 nan 0.000 0.488 370 R N 0.874 121.311 120.500 -0.105 0.000 2.590 370 R HA 0.295 4.634 4.340 -0.002 0.000 0.274 370 R C 0.177 176.414 176.300 -0.105 0.000 1.061 370 R CA -0.022 55.999 56.100 -0.130 0.000 1.081 370 R CB 0.313 30.581 30.300 -0.053 0.000 0.984 370 R HN 0.740 nan 8.270 nan 0.000 0.448 371 V N 1.381 121.198 119.914 -0.162 0.000 2.843 371 V HA 0.059 4.178 4.120 -0.002 0.000 0.305 371 V C 0.317 176.259 176.094 -0.253 0.000 1.065 371 V CA -0.187 61.916 62.300 -0.329 0.000 1.116 371 V CB 1.183 32.609 31.823 -0.663 0.000 0.968 371 V HN 0.932 nan 8.190 nan 0.000 0.487 372 D N 1.622 121.893 120.400 -0.214 0.000 2.772 372 D HA 0.249 4.888 4.640 -0.002 0.000 0.272 372 D C -0.046 176.255 176.300 0.001 0.000 1.314 372 D CA -0.011 53.951 54.000 -0.063 0.000 0.835 372 D CB -0.521 40.296 40.800 0.028 0.000 1.080 372 D HN 1.054 nan 8.370 nan 0.000 0.482 373 H N -3.695 115.350 119.070 -0.043 0.000 2.981 373 H HA 0.495 5.050 4.556 -0.002 0.000 0.327 373 H C -0.707 174.539 175.328 -0.137 0.000 1.342 373 H CA -1.027 54.985 56.048 -0.059 0.000 1.123 373 H CB 0.413 30.126 29.762 -0.082 0.000 1.851 373 H HN -0.289 nan 8.280 nan 0.000 0.531 374 Q N 0.780 120.593 119.800 0.022 0.000 2.373 374 Q HA 0.301 4.640 4.340 -0.002 0.000 0.255 374 Q C 0.265 175.974 176.000 -0.485 0.000 0.980 374 Q CA 0.609 56.320 55.803 -0.154 0.000 0.882 374 Q CB 1.631 30.338 28.738 -0.052 0.000 1.249 374 Q HN 0.975 nan 8.270 nan 0.000 0.438 375 T N -2.446 111.678 114.554 -0.716 0.000 2.628 375 T HA 0.545 4.894 4.350 -0.002 0.000 0.223 375 T C 0.590 174.626 174.700 -1.107 0.000 0.959 375 T CA -0.265 60.941 62.100 -1.490 0.000 1.113 375 T CB -0.372 67.995 68.868 -0.834 0.000 2.140 375 T HN 0.588 nan 8.240 nan 0.000 0.516 376 G N 3.118 111.536 108.800 -0.636 0.000 2.368 376 G HA2 0.440 4.399 3.960 -0.002 0.000 0.233 376 G HA3 0.440 4.399 3.960 -0.002 0.000 0.233 376 G C -2.218 172.679 174.900 -0.005 0.000 1.267 376 G CA -0.639 44.419 45.100 -0.070 0.000 0.873 376 G HN 0.689 nan 8.290 nan 0.000 0.539 377 P HA 0.344 nan 4.420 nan 0.000 0.278 377 P C -0.175 177.205 177.300 0.133 0.000 1.266 377 P CA -0.721 62.466 63.100 0.144 0.000 0.807 377 P CB 1.362 33.204 31.700 0.237 0.000 1.094 378 I N 0.696 121.350 120.570 0.139 0.000 2.379 378 I HA 0.100 4.269 4.170 -0.002 0.000 0.290 378 I C 0.349 176.631 176.117 0.276 0.000 1.063 378 I CA -0.432 60.955 61.300 0.145 0.000 1.351 378 I CB 0.653 38.698 38.000 0.075 0.000 1.410 378 I HN -0.025 nan 8.210 nan 0.000 0.505 379 V N 7.551 127.607 119.914 0.237 0.000 2.509 379 V HA 0.462 4.581 4.120 -0.002 0.000 0.284 379 V C -0.289 175.993 176.094 0.312 0.000 1.047 379 V CA -0.248 62.206 62.300 0.258 0.000 0.952 379 V CB 1.130 33.051 31.823 0.163 0.000 0.988 379 V HN 0.827 nan 8.190 nan 0.000 0.469 380 W N 2.618 123.918 121.300 0.001 0.000 3.005 380 W HA 0.810 5.465 4.660 -0.008 0.000 0.343 380 W C -0.342 176.141 176.519 -0.060 0.000 1.243 380 W CA -0.626 56.685 57.345 -0.056 0.000 1.186 380 W CB 1.256 30.644 29.460 -0.120 0.000 1.453 380 W HN 1.054 nan 8.180 nan 0.000 0.575 381 G N 0.895 109.671 108.800 -0.040 0.000 2.350 381 G HA2 0.347 4.306 3.960 -0.002 0.000 0.305 381 G HA3 0.347 4.306 3.960 -0.002 0.000 0.305 381 G C -2.021 172.941 174.900 0.103 0.000 1.479 381 G CA -0.900 44.078 45.100 -0.203 0.000 0.949 381 G HN 0.516 nan 8.290 nan 0.000 0.651 382 E N 0.074 120.435 120.200 0.268 0.000 2.369 382 E HA 0.582 4.931 4.350 -0.002 0.000 0.270 382 E C -2.536 174.167 176.600 0.171 0.000 0.909 382 E CA -1.536 55.031 56.400 0.279 0.000 0.775 382 E CB 2.724 32.675 29.700 0.419 0.000 1.270 382 E HN 0.326 nan 8.360 nan 0.000 0.445 383 P HA 0.088 nan 4.420 nan 0.000 0.269 383 P C 0.036 177.197 177.300 -0.232 0.000 1.209 383 P CA -0.093 62.992 63.100 -0.024 0.000 0.776 383 P CB 0.404 32.112 31.700 0.013 0.000 0.876 384 G N 0.656 109.094 108.800 -0.603 0.000 2.476 384 G HA2 0.340 4.299 3.960 -0.002 0.000 0.269 384 G HA3 0.340 4.299 3.960 -0.002 0.000 0.269 384 G C 0.961 175.426 174.900 -0.725 0.000 1.195 384 G CA -0.311 44.056 45.100 -1.222 0.000 0.843 384 G HN 0.529 nan 8.290 nan 0.000 0.545 385 T N -0.861 113.449 114.554 -0.406 0.000 3.129 385 T HA -0.026 4.323 4.350 -0.002 0.000 0.251 385 T C 1.679 176.226 174.700 -0.256 0.000 1.117 385 T CA 0.368 62.272 62.100 -0.326 0.000 1.034 385 T CB -0.153 68.704 68.868 -0.019 0.000 0.968 385 T HN 0.400 nan 8.240 nan 0.000 0.526 386 N N 2.281 120.841 118.700 -0.233 0.000 2.061 386 N HA -0.035 4.704 4.740 -0.002 0.000 0.193 386 N C 2.172 177.527 175.510 -0.257 0.000 1.030 386 N CA 1.693 54.645 53.050 -0.163 0.000 0.856 386 N CB -0.883 37.536 38.487 -0.114 0.000 1.023 386 N HN 0.564 nan 8.380 nan 0.000 0.424 387 G N 0.523 109.059 108.800 -0.440 0.000 2.475 387 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.220 387 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.220 387 G C 1.313 175.473 174.900 -1.234 0.000 1.125 387 G CA 0.709 45.264 45.100 -0.907 0.000 0.755 387 G HN 0.386 nan 8.290 nan 0.000 0.565 388 Q N -0.523 118.492 119.800 -1.309 0.000 2.234 388 Q HA -0.101 4.238 4.340 -0.002 0.000 0.206 388 Q C 1.542 177.169 176.000 -0.622 0.000 0.980 388 Q CA 1.115 56.235 55.803 -1.138 0.000 0.869 388 Q CB -0.105 28.184 28.738 -0.748 0.000 0.912 388 Q HN 0.654 nan 8.270 nan 0.000 0.436 389 H N -2.112 116.745 119.070 -0.355 0.000 2.505 389 H HA 0.390 4.955 4.556 0.016 0.000 0.289 389 H C 0.692 175.942 175.328 -0.131 0.000 1.052 389 H CA 0.455 56.396 56.048 -0.178 0.000 1.156 389 H CB 0.810 30.488 29.762 -0.139 0.000 1.507 389 H HN 0.254 nan 8.280 nan 0.000 0.548 390 A N 0.537 123.287 122.820 -0.117 0.000 1.949 390 A HA 0.131 4.450 4.320 -0.002 0.000 0.200 390 A C 0.987 178.646 177.584 0.126 0.000 1.832 390 A CA 0.017 52.058 52.037 0.005 0.000 1.004 390 A CB -0.138 18.892 19.000 0.050 0.000 1.102 390 A HN 0.215 nan 8.150 nan 0.000 0.595 391 F N -3.595 116.504 119.950 0.248 0.000 2.798 391 F HA 0.476 5.011 4.527 0.013 0.000 0.328 391 F C 1.121 177.162 175.800 0.403 0.000 1.098 391 F CA -0.695 57.485 58.000 0.300 0.000 1.172 391 F CB -0.072 39.136 39.000 0.346 0.000 1.072 391 F HN 0.075 nan 8.300 nan 0.000 0.555 392 Y N 1.803 122.116 120.300 0.022 0.000 2.421 392 Y HA -0.124 4.423 4.550 -0.004 0.000 0.292 392 Y C 2.658 178.736 175.900 0.298 0.000 1.136 392 Y CA 1.199 59.413 58.100 0.189 0.000 1.255 392 Y CB -0.905 37.646 38.460 0.151 0.000 0.991 392 Y HN 0.314 nan 8.280 nan 0.000 0.552 393 Q N 0.744 120.761 119.800 0.362 0.000 2.096 393 Q HA -0.230 4.109 4.340 -0.002 0.000 0.208 393 Q C 2.200 178.343 176.000 0.237 0.000 0.993 393 Q CA 2.074 58.034 55.803 0.262 0.000 0.862 393 Q CB -0.816 28.021 28.738 0.164 0.000 0.915 393 Q HN 0.609 nan 8.270 nan 0.000 0.416 394 L N -0.708 120.659 121.223 0.241 0.000 2.109 394 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 394 L C 2.176 179.145 176.870 0.166 0.000 1.086 394 L CA 1.016 55.964 54.840 0.180 0.000 0.760 394 L CB -0.165 41.997 42.059 0.170 0.000 0.910 394 L HN 0.354 nan 8.230 nan 0.000 0.437 395 I N -0.946 119.742 120.570 0.197 0.000 2.226 395 I HA -0.320 3.849 4.170 -0.002 0.000 0.245 395 I C 2.361 178.476 176.117 -0.004 0.000 1.100 395 I CA 1.109 62.445 61.300 0.060 0.000 1.374 395 I CB -0.691 37.269 38.000 -0.067 0.000 1.057 395 I HN 0.362 nan 8.210 nan 0.000 0.413 396 H N 0.425 119.583 119.070 0.147 0.000 2.403 396 H HA 0.049 4.622 4.556 0.029 0.000 0.298 396 H C 1.250 176.619 175.328 0.067 0.000 1.059 396 H CA 1.125 57.279 56.048 0.175 0.000 1.363 396 H CB 0.323 30.285 29.762 0.334 0.000 1.410 396 H HN 0.483 nan 8.280 nan 0.000 0.528 397 Q N -0.229 119.649 119.800 0.130 0.000 2.064 397 Q HA 0.212 4.551 4.340 -0.002 0.000 0.213 397 Q C 0.748 176.754 176.000 0.011 0.000 0.779 397 Q CA -0.262 55.537 55.803 -0.006 0.000 1.032 397 Q CB 1.970 30.629 28.738 -0.132 0.000 1.203 397 Q HN 0.206 nan 8.270 nan 0.000 0.457 398 G N 0.479 109.306 108.800 0.045 0.000 2.509 398 G HA2 0.179 4.138 3.960 -0.002 0.000 0.269 398 G HA3 0.179 4.138 3.960 -0.002 0.000 0.269 398 G C 0.680 175.594 174.900 0.023 0.000 1.416 398 G CA 0.239 45.360 45.100 0.035 0.000 1.052 398 G HN 0.167 nan 8.290 nan 0.000 0.542 399 T N -2.685 111.881 114.554 0.020 0.000 3.132 399 T HA 0.392 4.741 4.350 -0.002 0.000 0.274 399 T C 0.287 175.000 174.700 0.022 0.000 1.011 399 T CA -0.248 61.862 62.100 0.017 0.000 0.899 399 T CB 0.203 69.077 68.868 0.011 0.000 1.089 399 T HN 0.167 nan 8.240 nan 0.000 0.543 400 K N 1.620 122.035 120.400 0.025 0.000 2.182 400 K HA 0.574 4.894 4.320 -0.002 0.000 0.262 400 K C -0.650 175.965 176.600 0.026 0.000 0.957 400 K CA -0.625 55.679 56.287 0.027 0.000 0.842 400 K CB 1.822 34.337 32.500 0.025 0.000 1.099 400 K HN 0.244 nan 8.250 nan 0.000 0.438 401 M N 4.833 124.446 119.600 0.021 0.000 2.120 401 M HA 0.385 4.864 4.480 -0.002 0.000 0.354 401 M C -1.240 175.046 176.300 -0.023 0.000 1.287 401 M CA -0.186 55.101 55.300 -0.022 0.000 1.103 401 M CB 0.264 32.842 32.600 -0.036 0.000 1.623 401 M HN 0.549 nan 8.290 nan 0.000 0.471 402 I N 7.908 128.447 120.570 -0.051 0.000 2.521 402 I HA 0.359 4.528 4.170 -0.002 0.000 0.277 402 I C -2.271 173.767 176.117 -0.132 0.000 1.054 402 I CA -1.933 59.361 61.300 -0.011 0.000 1.117 402 I CB 1.466 39.532 38.000 0.110 0.000 1.217 402 I HN 0.484 nan 8.210 nan 0.000 0.469 403 P HA 0.081 nan 4.420 nan 0.000 0.264 403 P C -0.895 176.249 177.300 -0.261 0.000 1.193 403 P CA -0.076 62.865 63.100 -0.265 0.000 0.763 403 P CB 0.408 32.014 31.700 -0.155 0.000 0.810 404 C N 3.074 122.269 119.300 -0.174 0.000 2.441 404 C HA 0.370 4.829 4.460 -0.002 0.000 0.318 404 C C -0.372 174.632 174.990 0.022 0.000 1.222 404 C CA -0.449 58.460 59.018 -0.181 0.000 1.474 404 C CB 1.332 29.059 27.740 -0.023 0.000 2.125 404 C HN 0.499 nan 8.230 nan 0.000 0.479 405 D N 2.026 122.409 120.400 -0.028 0.000 2.329 405 D HA 0.430 5.069 4.640 -0.002 0.000 0.232 405 D C -0.671 175.766 176.300 0.229 0.000 1.088 405 D CA 0.024 54.166 54.000 0.238 0.000 0.835 405 D CB 0.637 41.668 40.800 0.385 0.000 1.078 405 D HN 0.259 nan 8.370 nan 0.000 0.495 406 F N 2.084 122.119 119.950 0.142 0.000 2.410 406 F HA 0.393 4.914 4.527 -0.009 0.000 0.349 406 F C 0.088 176.186 175.800 0.496 0.000 1.117 406 F CA -0.641 57.479 58.000 0.200 0.000 1.104 406 F CB 0.761 39.595 39.000 -0.277 0.000 1.122 406 F HN 0.053 nan 8.300 nan 0.000 0.483 407 L N 5.207 126.852 121.223 0.703 0.000 2.362 407 L HA 0.710 5.049 4.340 -0.002 0.000 0.271 407 L C -0.805 176.237 176.870 0.288 0.000 1.002 407 L CA -0.450 54.726 54.840 0.560 0.000 0.818 407 L CB 2.327 44.659 42.059 0.455 0.000 1.298 407 L HN 0.559 nan 8.230 nan 0.000 0.420 408 I N 2.906 123.289 120.570 -0.312 0.000 2.785 408 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 408 I C -2.739 172.614 176.117 -1.273 0.000 1.446 408 I CA -1.600 59.299 61.300 -0.669 0.000 1.028 408 I CB 3.408 40.773 38.000 -1.059 0.000 1.349 408 I HN 0.390 nan 8.210 nan 0.000 0.438 409 P HA 0.151 nan 4.420 nan 0.000 0.285 409 P C 0.537 177.710 177.300 -0.213 0.000 1.259 409 P CA -0.154 62.599 63.100 -0.579 0.000 0.794 409 P CB 1.876 33.557 31.700 -0.031 0.000 0.940 410 V N 2.588 122.401 119.914 -0.168 0.000 2.343 410 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 410 V C 1.289 177.444 176.094 0.101 0.000 1.051 410 V CA 1.828 64.110 62.300 -0.030 0.000 1.036 410 V CB -0.899 30.897 31.823 -0.045 0.000 0.654 410 V HN 0.595 nan 8.190 nan 0.000 0.451 411 Q N -0.072 119.732 119.800 0.007 0.000 2.278 411 Q HA 0.377 4.716 4.340 -0.002 0.000 0.257 411 Q C -0.063 175.799 176.000 -0.230 0.000 0.928 411 Q CA -0.100 55.655 55.803 -0.080 0.000 0.932 411 Q CB 1.760 30.478 28.738 -0.033 0.000 1.221 411 Q HN 0.349 nan 8.270 nan 0.000 0.434 412 T N 1.047 115.299 114.554 -0.504 0.000 2.909 412 T HA 0.053 4.402 4.350 -0.002 0.000 0.289 412 T C 1.009 175.571 174.700 -0.229 0.000 1.005 412 T CA -0.439 61.366 62.100 -0.491 0.000 1.084 412 T CB 0.868 69.278 68.868 -0.764 0.000 0.975 412 T HN 0.510 nan 8.240 nan 0.000 0.509 413 Q N 1.675 121.384 119.800 -0.151 0.000 2.369 413 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 413 Q C 0.008 175.654 176.000 -0.590 0.000 0.963 413 Q CA 1.109 56.728 55.803 -0.306 0.000 0.894 413 Q CB 0.071 28.679 28.738 -0.218 0.000 0.965 413 Q HN 0.655 nan 8.270 nan 0.000 0.475 414 H N 0.291 119.322 119.070 -0.064 0.000 2.429 414 H HA 0.196 4.751 4.556 -0.002 0.000 0.231 414 H C -2.096 173.178 175.328 -0.090 0.000 1.416 414 H CA -1.714 54.290 56.048 -0.074 0.000 1.443 414 H CB 1.010 30.725 29.762 -0.079 0.000 1.591 414 H HN 0.027 nan 8.280 nan 0.000 0.507 415 P HA 0.049 nan 4.420 nan 0.000 0.238 415 P C 0.805 178.112 177.300 0.011 0.000 1.714 415 P CA -0.166 62.926 63.100 -0.012 0.000 0.908 415 P CB -0.944 30.736 31.700 -0.032 0.000 1.893 416 I N -3.181 117.389 120.570 0.000 0.000 2.892 416 I HA 0.152 4.321 4.170 -0.002 0.000 0.287 416 I C 0.722 176.856 176.117 0.028 0.000 1.205 416 I CA -0.613 60.672 61.300 -0.024 0.000 1.409 416 I CB -0.098 37.824 38.000 -0.130 0.000 1.367 416 I HN 0.019 nan 8.210 nan 0.000 0.597 417 R N 2.775 123.294 120.500 0.031 0.000 3.333 417 R HA -0.189 4.150 4.340 -0.002 0.000 0.256 417 R C -0.083 176.255 176.300 0.063 0.000 1.010 417 R CA 0.909 57.047 56.100 0.062 0.000 0.680 417 R CB -1.567 28.804 30.300 0.119 0.000 1.102 417 R HN 0.826 nan 8.270 nan 0.000 0.440 418 K N -1.690 118.735 120.400 0.041 0.000 3.016 418 K HA -0.279 4.040 4.320 -0.002 0.000 0.262 418 K C 0.795 177.424 176.600 0.048 0.000 1.043 418 K CA 1.003 57.311 56.287 0.035 0.000 0.761 418 K CB -1.544 30.972 32.500 0.027 0.000 1.230 418 K HN 0.947 nan 8.250 nan 0.000 0.485 419 G N -0.134 108.707 108.800 0.068 0.000 2.141 419 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.242 419 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.242 419 G C 0.583 175.558 174.900 0.125 0.000 0.982 419 G CA 0.349 45.508 45.100 0.097 0.000 0.662 419 G HN 0.271 nan 8.290 nan 0.000 0.527 420 L N 0.368 121.666 121.223 0.125 0.000 2.017 420 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 420 L C 2.489 179.421 176.870 0.104 0.000 1.073 420 L CA 2.965 57.863 54.840 0.097 0.000 0.745 420 L CB -0.617 41.490 42.059 0.080 0.000 0.894 420 L HN 0.485 nan 8.230 nan 0.000 0.432 421 H N -2.050 117.051 119.070 0.051 0.000 2.353 421 H HA -0.197 4.360 4.556 0.002 0.000 0.300 421 H C 2.081 177.466 175.328 0.096 0.000 1.090 421 H CA 1.868 57.951 56.048 0.058 0.000 1.327 421 H CB 0.003 29.796 29.762 0.052 0.000 1.383 421 H HN 0.514 nan 8.280 nan 0.000 0.508 422 H N 1.076 120.227 119.070 0.135 0.000 2.428 422 H HA -0.032 4.524 4.556 0.001 0.000 0.296 422 H C 2.394 177.746 175.328 0.041 0.000 1.062 422 H CA 1.105 57.197 56.048 0.073 0.000 1.350 422 H CB 0.190 29.979 29.762 0.046 0.000 1.403 422 H HN 0.082 nan 8.280 nan 0.000 0.533 423 K N 0.562 120.991 120.400 0.048 0.000 2.032 423 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 423 K C 2.031 178.604 176.600 -0.046 0.000 1.048 423 K CA 1.844 58.119 56.287 -0.020 0.000 0.927 423 K CB -0.289 32.217 32.500 0.009 0.000 0.712 423 K HN 0.362 nan 8.250 nan 0.000 0.441 424 I N 1.160 121.716 120.570 -0.023 0.000 2.226 424 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 424 I C 2.485 178.605 176.117 0.004 0.000 1.100 424 I CA 0.542 61.829 61.300 -0.022 0.000 1.374 424 I CB -0.260 37.713 38.000 -0.046 0.000 1.057 424 I HN 0.156 nan 8.210 nan 0.000 0.413 425 L N 0.763 121.988 121.223 0.003 0.000 2.012 425 L HA -0.219 4.121 4.340 -0.002 0.000 0.210 425 L C 2.350 179.234 176.870 0.024 0.000 1.073 425 L CA 1.911 56.786 54.840 0.058 0.000 0.748 425 L CB -0.482 41.602 42.059 0.042 0.000 0.891 425 L HN 0.123 nan 8.230 nan 0.000 0.431 426 L N -0.841 120.274 121.223 -0.179 0.000 2.046 426 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 426 L C 2.668 179.528 176.870 -0.018 0.000 1.077 426 L CA 1.308 56.048 54.840 -0.166 0.000 0.747 426 L CB -0.891 41.013 42.059 -0.259 0.000 0.896 426 L HN 0.391 nan 8.230 nan 0.000 0.432 427 A N -0.063 122.742 122.820 -0.026 0.000 1.908 427 A HA -0.230 4.090 4.320 -0.002 0.000 0.218 427 A C 2.111 179.699 177.584 0.008 0.000 1.181 427 A CA 1.963 53.991 52.037 -0.015 0.000 0.627 427 A CB -0.631 18.355 19.000 -0.024 0.000 0.818 427 A HN 0.484 nan 8.150 nan 0.000 0.445 428 N N -1.285 117.453 118.700 0.064 0.000 2.142 428 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 428 N C 1.612 177.152 175.510 0.050 0.000 1.023 428 N CA 1.555 54.676 53.050 0.119 0.000 0.852 428 N CB -0.399 38.245 38.487 0.261 0.000 0.998 428 N HN 0.560 nan 8.380 nan 0.000 0.424 429 F N 2.230 122.030 119.950 -0.251 0.000 2.091 429 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 429 F C 2.134 177.709 175.800 -0.375 0.000 1.103 429 F CA 1.312 58.943 58.000 -0.614 0.000 1.228 429 F CB -0.336 38.344 39.000 -0.533 0.000 0.984 429 F HN -0.083 nan 8.300 nan 0.000 0.477 430 L N -0.101 121.055 121.223 -0.112 0.000 2.072 430 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 430 L C 2.830 179.539 176.870 -0.267 0.000 1.079 430 L CA 1.090 55.811 54.840 -0.199 0.000 0.752 430 L CB -1.241 40.784 42.059 -0.057 0.000 0.906 430 L HN 0.227 nan 8.230 nan 0.000 0.436 431 A N -0.768 121.947 122.820 -0.175 0.000 1.933 431 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 431 A C 2.295 179.780 177.584 -0.165 0.000 1.175 431 A CA 1.265 53.212 52.037 -0.150 0.000 0.628 431 A CB -0.335 18.612 19.000 -0.088 0.000 0.814 431 A HN 0.384 nan 8.150 nan 0.000 0.444 432 Q N -0.384 119.315 119.800 -0.168 0.000 2.079 432 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 432 Q C 2.437 178.239 176.000 -0.329 0.000 0.974 432 Q CA 2.210 57.968 55.803 -0.076 0.000 0.840 432 Q CB -0.936 27.935 28.738 0.223 0.000 0.898 432 Q HN 0.882 nan 8.270 nan 0.000 0.430 433 T N -1.650 112.489 114.554 -0.691 0.000 2.857 433 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 433 T C 1.726 176.201 174.700 -0.376 0.000 1.048 433 T CA 1.259 62.954 62.100 -0.675 0.000 1.139 433 T CB -0.100 68.278 68.868 -0.816 0.000 0.874 433 T HN 0.305 nan 8.240 nan 0.000 0.455 434 E N 1.497 121.500 120.200 -0.329 0.000 2.058 434 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 434 E C 2.469 178.958 176.600 -0.185 0.000 0.997 434 E CA 1.166 57.412 56.400 -0.256 0.000 0.801 434 E CB -0.445 29.115 29.700 -0.234 0.000 0.746 434 E HN 0.651 nan 8.360 nan 0.000 0.450 435 A N 0.920 123.656 122.820 -0.141 0.000 1.902 435 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 435 A C 2.212 179.816 177.584 0.033 0.000 1.181 435 A CA 1.105 53.095 52.037 -0.078 0.000 0.623 435 A CB -0.676 18.290 19.000 -0.056 0.000 0.818 435 A HN 0.296 nan 8.150 nan 0.000 0.443 436 L N -1.240 120.001 121.223 0.030 0.000 2.083 436 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 436 L C 2.817 179.674 176.870 -0.023 0.000 1.083 436 L CA 1.907 56.738 54.840 -0.016 0.000 0.752 436 L CB -0.391 41.566 42.059 -0.170 0.000 0.899 436 L HN 0.655 nan 8.230 nan 0.000 0.433 437 M N -0.408 119.148 119.600 -0.074 0.000 2.098 437 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 437 M C 2.236 178.518 176.300 -0.029 0.000 1.072 437 M CA 1.825 57.092 55.300 -0.056 0.000 1.133 437 M CB -0.003 32.520 32.600 -0.128 0.000 1.344 437 M HN -0.044 nan 8.290 nan 0.000 0.414 438 K N 0.391 120.755 120.400 -0.060 0.000 2.076 438 K HA 0.158 4.477 4.320 -0.002 0.000 0.204 438 K C 1.186 177.786 176.600 -0.000 0.000 1.051 438 K CA 0.674 56.933 56.287 -0.047 0.000 0.949 438 K CB -0.345 32.100 32.500 -0.092 0.000 0.726 438 K HN 0.661 nan 8.250 nan 0.000 0.443 439 G N 2.025 110.836 108.800 0.018 0.000 2.601 439 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.261 439 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.261 439 G C -0.599 174.310 174.900 0.014 0.000 1.289 439 G CA 0.018 45.172 45.100 0.089 0.000 0.920 439 G HN 0.279 nan 8.290 nan 0.000 0.571 440 K N -0.496 119.975 120.400 0.118 0.000 2.565 440 K HA 0.561 4.880 4.320 -0.002 0.000 0.249 440 K C -0.017 176.648 176.600 0.108 0.000 0.958 440 K CA -0.828 55.503 56.287 0.074 0.000 0.806 440 K CB 0.903 33.450 32.500 0.078 0.000 1.194 440 K HN 0.555 nan 8.250 nan 0.000 0.434 441 L N 5.393 126.650 121.223 0.058 0.000 2.436 441 L HA 0.261 4.600 4.340 -0.002 0.000 0.265 441 L C -1.539 175.360 176.870 0.049 0.000 1.168 441 L CA -1.924 52.946 54.840 0.050 0.000 0.815 441 L CB 0.505 42.581 42.059 0.030 0.000 1.109 441 L HN 0.543 nan 8.230 nan 0.000 0.462 442 P HA -0.230 nan 4.420 nan 0.000 0.216 442 P C 1.161 178.477 177.300 0.027 0.000 1.154 442 P CA 1.294 64.413 63.100 0.033 0.000 0.865 442 P CB 0.010 31.724 31.700 0.022 0.000 0.789 443 E N 0.401 120.614 120.200 0.022 0.000 2.153 443 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 443 E C 1.609 178.218 176.600 0.015 0.000 0.988 443 E CA 1.323 57.733 56.400 0.016 0.000 0.811 443 E CB -0.874 28.833 29.700 0.012 0.000 0.746 443 E HN 0.389 nan 8.360 nan 0.000 0.466 444 E N 1.201 121.411 120.200 0.017 0.000 2.051 444 E HA -0.004 4.345 4.350 -0.002 0.000 0.189 444 E C 2.197 178.809 176.600 0.020 0.000 0.979 444 E CA 0.983 57.390 56.400 0.012 0.000 0.803 444 E CB -0.131 29.572 29.700 0.005 0.000 0.761 444 E HN 0.369 nan 8.360 nan 0.000 0.451 445 A N 1.801 124.644 122.820 0.038 0.000 1.933 445 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 445 A C 2.120 179.725 177.584 0.036 0.000 1.175 445 A CA 1.623 53.690 52.037 0.049 0.000 0.628 445 A CB -0.505 18.541 19.000 0.076 0.000 0.814 445 A HN 0.125 nan 8.150 nan 0.000 0.444 446 R N 0.063 120.580 120.500 0.029 0.000 2.083 446 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 446 R C 1.984 178.294 176.300 0.017 0.000 1.137 446 R CA 1.924 58.037 56.100 0.022 0.000 0.951 446 R CB -0.314 29.997 30.300 0.019 0.000 0.851 446 R HN 0.461 nan 8.270 nan 0.000 0.434 447 K N 0.318 120.726 120.400 0.013 0.000 2.097 447 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 447 K C 2.062 178.666 176.600 0.007 0.000 1.049 447 K CA 1.946 58.237 56.287 0.008 0.000 0.933 447 K CB -0.056 32.447 32.500 0.004 0.000 0.717 447 K HN 0.437 nan 8.250 nan 0.000 0.442 448 E N 0.864 121.070 120.200 0.010 0.000 2.072 448 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 448 E C 2.107 178.714 176.600 0.012 0.000 0.985 448 E CA 0.874 57.280 56.400 0.010 0.000 0.801 448 E CB -0.092 29.616 29.700 0.013 0.000 0.750 448 E HN 0.201 nan 8.360 nan 0.000 0.452 449 L N 0.730 121.964 121.223 0.018 0.000 2.046 449 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 449 L C 2.716 179.593 176.870 0.012 0.000 1.077 449 L CA 1.050 55.901 54.840 0.018 0.000 0.747 449 L CB -0.251 41.822 42.059 0.024 0.000 0.896 449 L HN 0.117 nan 8.230 nan 0.000 0.432 450 Q N 0.262 120.068 119.800 0.011 0.000 2.050 450 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 450 Q C 2.203 178.206 176.000 0.005 0.000 0.980 450 Q CA 2.120 57.927 55.803 0.007 0.000 0.840 450 Q CB -0.296 28.446 28.738 0.007 0.000 0.898 450 Q HN 0.435 nan 8.270 nan 0.000 0.424 451 A N 0.004 122.826 122.820 0.004 0.000 1.972 451 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 451 A C 2.131 179.715 177.584 0.001 0.000 1.169 451 A CA 1.552 53.590 52.037 0.001 0.000 0.635 451 A CB -0.893 18.107 19.000 -0.001 0.000 0.810 451 A HN 0.485 nan 8.150 nan 0.000 0.446 452 A N -1.608 121.214 122.820 0.003 0.000 2.235 452 A HA 0.387 4.706 4.320 -0.002 0.000 0.208 452 A C 1.750 179.335 177.584 0.002 0.000 1.172 452 A CA 1.216 53.254 52.037 0.002 0.000 0.786 452 A CB -0.997 18.005 19.000 0.004 0.000 0.804 452 A HN 1.901 nan 8.150 nan 0.000 0.479 453 G N -0.569 108.232 108.800 0.002 0.000 2.149 453 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.235 453 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.235 453 G C -0.039 174.862 174.900 0.002 0.000 1.018 453 G CA 0.178 45.279 45.100 0.002 0.000 0.728 453 G HN 0.388 nan 8.290 nan 0.000 0.508 454 K N 1.334 121.736 120.400 0.004 0.000 2.298 454 K HA 0.414 4.733 4.320 -0.002 0.000 0.280 454 K C 1.233 177.836 176.600 0.005 0.000 1.032 454 K CA 0.382 56.672 56.287 0.005 0.000 0.958 454 K CB 1.276 33.780 32.500 0.008 0.000 0.978 454 K HN 0.704 nan 8.250 nan 0.000 0.472 455 S N 2.379 118.082 115.700 0.005 0.000 2.573 455 S HA 0.078 4.547 4.470 -0.002 0.000 0.277 455 S C -1.671 172.933 174.600 0.007 0.000 1.346 455 S CA -0.920 57.283 58.200 0.005 0.000 1.034 455 S CB 0.629 63.831 63.200 0.004 0.000 0.879 455 S HN 0.290 nan 8.310 nan 0.000 0.528 456 P HA -0.119 nan 4.420 nan 0.000 0.217 456 P C 1.048 178.354 177.300 0.010 0.000 1.151 456 P CA 1.403 64.508 63.100 0.008 0.000 0.849 456 P CB 0.023 31.727 31.700 0.007 0.000 0.787 457 E N -0.921 119.285 120.200 0.009 0.000 2.072 457 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 457 E C 1.741 178.349 176.600 0.013 0.000 0.982 457 E CA 1.098 57.504 56.400 0.010 0.000 0.803 457 E CB -0.817 28.888 29.700 0.008 0.000 0.755 457 E HN 0.227 nan 8.360 nan 0.000 0.453 458 D N 0.143 120.549 120.400 0.011 0.000 2.117 458 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 458 D C 1.952 178.263 176.300 0.019 0.000 0.982 458 D CA 0.471 54.478 54.000 0.011 0.000 0.828 458 D CB -0.209 40.594 40.800 0.005 0.000 0.967 458 D HN 0.100 nan 8.370 nan 0.000 0.464 459 L N 0.843 122.077 121.223 0.018 0.000 2.012 459 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 459 L C 2.246 179.134 176.870 0.030 0.000 1.073 459 L CA 1.671 56.525 54.840 0.023 0.000 0.748 459 L CB -0.113 41.957 42.059 0.018 0.000 0.891 459 L HN -0.018 nan 8.230 nan 0.000 0.431 460 E N -0.360 119.856 120.200 0.026 0.000 2.085 460 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 460 E C 2.181 178.806 176.600 0.040 0.000 0.994 460 E CA 1.449 57.865 56.400 0.027 0.000 0.801 460 E CB 0.059 29.771 29.700 0.020 0.000 0.743 460 E HN 0.446 nan 8.360 nan 0.000 0.453 461 K N -0.170 120.259 120.400 0.047 0.000 2.097 461 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 461 K C 1.992 178.677 176.600 0.142 0.000 1.050 461 K CA 0.593 56.925 56.287 0.075 0.000 0.938 461 K CB 0.033 32.564 32.500 0.051 0.000 0.718 461 K HN 0.120 nan 8.250 nan 0.000 0.442 462 L N 0.781 122.068 121.223 0.107 0.000 2.270 462 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 462 L C 2.023 178.985 176.870 0.153 0.000 1.104 462 L CA 0.897 55.818 54.840 0.136 0.000 0.804 462 L CB -0.727 41.364 42.059 0.054 0.000 0.937 462 L HN 0.091 nan 8.230 nan 0.000 0.450 463 L N 1.464 122.740 121.223 0.089 0.000 1.978 463 L HA -0.185 4.155 4.340 -0.002 0.000 0.218 463 L C -0.492 176.398 176.870 0.034 0.000 1.075 463 L CA 2.466 57.340 54.840 0.056 0.000 0.767 463 L CB -1.779 40.300 42.059 0.034 0.000 0.890 463 L HN 0.203 nan 8.230 nan 0.000 0.434 464 P HA -0.186 nan 4.420 nan 0.000 0.220 464 P C 1.244 178.451 177.300 -0.155 0.000 1.148 464 P CA 1.675 64.712 63.100 -0.105 0.000 0.803 464 P CB -0.478 31.116 31.700 -0.176 0.000 0.782 465 H N 0.068 119.115 119.070 -0.038 0.000 2.457 465 H HA 0.040 4.593 4.556 -0.005 0.000 0.294 465 H C 1.510 176.782 175.328 -0.093 0.000 1.064 465 H CA 0.968 56.977 56.048 -0.065 0.000 1.330 465 H CB 0.121 29.858 29.762 -0.042 0.000 1.395 465 H HN 0.161 nan 8.280 nan 0.000 0.541 466 K N 0.868 121.309 120.400 0.068 0.000 2.393 466 K HA 0.141 4.460 4.320 -0.002 0.000 0.193 466 K C 0.516 177.181 176.600 0.107 0.000 1.026 466 K CA -0.008 56.327 56.287 0.080 0.000 1.064 466 K CB 0.608 33.172 32.500 0.107 0.000 0.833 466 K HN -0.023 nan 8.250 nan 0.000 0.521 467 V N 2.488 122.419 119.914 0.028 0.000 2.583 467 V HA 0.140 4.259 4.120 -0.002 0.000 0.287 467 V C -0.191 175.905 176.094 0.003 0.000 1.051 467 V CA -0.269 62.078 62.300 0.079 0.000 1.010 467 V CB 0.231 32.072 31.823 0.030 0.000 0.988 467 V HN -0.043 nan 8.190 nan 0.000 0.478 468 F N 2.932 122.890 119.950 0.014 0.000 2.388 468 F HA 0.404 4.900 4.527 -0.051 0.000 0.358 468 F C 1.298 177.117 175.800 0.031 0.000 1.122 468 F CA -0.638 57.381 58.000 0.031 0.000 1.056 468 F CB 1.387 40.404 39.000 0.029 0.000 1.155 468 F HN 0.571 nan 8.300 nan 0.000 0.461 469 E N 2.255 122.544 120.200 0.149 0.000 2.204 469 E HA 0.075 4.424 4.350 -0.002 0.000 0.194 469 E C 1.610 178.280 176.600 0.117 0.000 0.989 469 E CA 0.629 57.090 56.400 0.103 0.000 0.824 469 E CB -0.025 29.709 29.700 0.058 0.000 0.756 469 E HN 0.951 nan 8.360 nan 0.000 0.477 470 G N 1.656 110.551 108.800 0.159 0.000 2.575 470 G HA2 -0.435 3.524 3.960 -0.002 0.000 0.267 470 G HA3 -0.435 3.524 3.960 -0.002 0.000 0.267 470 G C 0.196 175.142 174.900 0.076 0.000 1.264 470 G CA 0.080 45.253 45.100 0.122 0.000 0.935 470 G HN 0.333 nan 8.290 nan 0.000 0.568 471 N N -1.223 117.512 118.700 0.059 0.000 2.741 471 N HA -0.181 4.558 4.740 -0.002 0.000 0.250 471 N C 0.210 175.738 175.510 0.029 0.000 1.115 471 N CA 1.882 54.967 53.050 0.058 0.000 0.724 471 N CB -0.645 37.885 38.487 0.072 0.000 1.090 471 N HN 0.851 nan 8.380 nan 0.000 0.558 472 R N 0.671 121.173 120.500 0.003 0.000 2.215 472 R HA 0.394 4.733 4.340 -0.002 0.000 0.336 472 R C -2.180 174.084 176.300 -0.061 0.000 0.996 472 R CA -1.451 54.620 56.100 -0.047 0.000 0.847 472 R CB 1.158 31.421 30.300 -0.062 0.000 1.127 472 R HN 0.165 nan 8.270 nan 0.000 0.465 473 P HA 0.142 nan 4.420 nan 0.000 0.282 473 P C -0.821 176.458 177.300 -0.035 0.000 1.249 473 P CA -0.361 62.729 63.100 -0.017 0.000 0.806 473 P CB 1.682 33.397 31.700 0.024 0.000 0.984 474 T N -1.053 113.525 114.554 0.039 0.000 2.883 474 T HA 0.485 4.834 4.350 -0.002 0.000 0.301 474 T C -0.594 174.205 174.700 0.164 0.000 1.158 474 T CA -0.965 61.176 62.100 0.069 0.000 1.007 474 T CB 0.937 69.761 68.868 -0.073 0.000 1.186 474 T HN 0.284 nan 8.240 nan 0.000 0.499 475 N N 0.160 118.998 118.700 0.232 0.000 2.443 475 N HA 0.611 5.350 4.740 -0.002 0.000 0.295 475 N C -1.028 174.639 175.510 0.261 0.000 1.076 475 N CA -0.830 52.388 53.050 0.281 0.000 0.919 475 N CB 1.621 40.310 38.487 0.337 0.000 1.176 475 N HN 0.530 nan 8.380 nan 0.000 0.487 476 S N 1.575 117.426 115.700 0.252 0.000 2.530 476 S HA 0.463 4.932 4.470 -0.002 0.000 0.322 476 S C -0.524 174.319 174.600 0.404 0.000 1.085 476 S CA -0.529 57.852 58.200 0.301 0.000 1.096 476 S CB 0.308 63.610 63.200 0.170 0.000 0.988 476 S HN 0.356 nan 8.310 nan 0.000 0.466 477 I N 3.841 124.704 120.570 0.488 0.000 2.354 477 I HA 0.413 4.582 4.170 -0.002 0.000 0.286 477 I C -0.836 175.524 176.117 0.406 0.000 1.007 477 I CA -0.593 60.976 61.300 0.449 0.000 1.167 477 I CB 1.340 39.617 38.000 0.463 0.000 1.320 477 I HN 0.244 nan 8.210 nan 0.000 0.458 478 V N 7.122 127.203 119.914 0.278 0.000 2.604 478 V HA 0.577 4.696 4.120 -0.002 0.000 0.305 478 V C -0.526 175.618 176.094 0.084 0.000 1.043 478 V CA -0.707 61.563 62.300 -0.050 0.000 0.888 478 V CB 1.508 33.306 31.823 -0.041 0.000 0.995 478 V HN 0.525 nan 8.190 nan 0.000 0.429 479 F N -0.041 119.937 119.950 0.046 0.000 2.599 479 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 479 F C 1.175 177.006 175.800 0.052 0.000 1.076 479 F CA -0.863 57.175 58.000 0.063 0.000 0.937 479 F CB 1.140 40.178 39.000 0.064 0.000 1.282 479 F HN 0.298 nan 8.300 nan 0.000 0.460 480 T N -0.585 114.108 114.554 0.232 0.000 2.665 480 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 480 T C 0.289 175.062 174.700 0.122 0.000 1.035 480 T CA 1.822 64.000 62.100 0.130 0.000 1.151 480 T CB -0.197 68.752 68.868 0.135 0.000 0.862 480 T HN 0.612 nan 8.240 nan 0.000 0.438 481 K N -0.383 120.151 120.400 0.224 0.000 2.578 481 K HA 0.377 4.696 4.320 -0.002 0.000 0.269 481 K C -2.103 174.690 176.600 0.323 0.000 0.941 481 K CA -0.765 55.647 56.287 0.209 0.000 0.847 481 K CB 1.406 33.985 32.500 0.132 0.000 1.397 481 K HN -0.080 nan 8.250 nan 0.000 0.422 482 L N 4.051 125.465 121.223 0.318 0.000 2.395 482 L HA 0.222 4.561 4.340 -0.002 0.000 0.268 482 L C -0.232 176.737 176.870 0.164 0.000 1.223 482 L CA 0.374 55.370 54.840 0.260 0.000 1.093 482 L CB -0.237 42.003 42.059 0.303 0.000 1.349 482 L HN 0.674 nan 8.230 nan 0.000 0.427 483 T N 0.792 115.396 114.554 0.084 0.000 2.881 483 T HA 0.464 4.813 4.350 -0.002 0.000 0.278 483 T C -1.740 172.833 174.700 -0.212 0.000 0.982 483 T CA -1.746 60.296 62.100 -0.097 0.000 0.989 483 T CB 1.045 69.895 68.868 -0.029 0.000 1.058 483 T HN 0.182 nan 8.240 nan 0.000 0.529 484 P HA -0.076 nan 4.420 nan 0.000 0.215 484 P C 1.275 178.517 177.300 -0.096 0.000 1.157 484 P CA 0.910 63.845 63.100 -0.276 0.000 0.874 484 P CB -0.159 31.348 31.700 -0.322 0.000 0.790 485 F N 0.075 119.916 119.950 -0.182 0.000 2.069 485 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 485 F C 2.047 177.792 175.800 -0.090 0.000 1.113 485 F CA 1.549 59.472 58.000 -0.129 0.000 1.214 485 F CB -0.597 38.298 39.000 -0.175 0.000 0.978 485 F HN -0.240 nan 8.300 nan 0.000 0.474 486 I N 0.115 120.789 120.570 0.173 0.000 2.226 486 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 486 I C 2.437 178.478 176.117 -0.126 0.000 1.100 486 I CA 1.155 62.476 61.300 0.035 0.000 1.374 486 I CB -1.470 36.564 38.000 0.058 0.000 1.057 486 I HN 0.304 nan 8.210 nan 0.000 0.413 487 L N 1.544 122.701 121.223 -0.110 0.000 2.012 487 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 487 L C 2.440 179.315 176.870 0.010 0.000 1.073 487 L CA 2.302 57.089 54.840 -0.088 0.000 0.748 487 L CB -1.266 40.749 42.059 -0.073 0.000 0.891 487 L HN 0.211 nan 8.230 nan 0.000 0.431 488 G N -1.027 107.771 108.800 -0.003 0.000 2.446 488 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 488 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 488 G C 1.611 176.556 174.900 0.076 0.000 1.168 488 G CA 1.001 46.185 45.100 0.140 0.000 0.771 488 G HN 0.672 nan 8.290 nan 0.000 0.551 489 A N 0.478 123.234 122.820 -0.107 0.000 1.902 489 A HA 0.077 4.396 4.320 -0.002 0.000 0.217 489 A C 2.469 180.096 177.584 0.071 0.000 1.181 489 A CA 1.397 53.406 52.037 -0.047 0.000 0.623 489 A CB -0.414 18.516 19.000 -0.117 0.000 0.818 489 A HN 0.366 nan 8.150 nan 0.000 0.443 490 L N -0.668 120.591 121.223 0.060 0.000 2.056 490 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 490 L C 2.491 179.619 176.870 0.431 0.000 1.078 490 L CA 1.264 56.205 54.840 0.168 0.000 0.749 490 L CB -0.530 41.545 42.059 0.027 0.000 0.901 490 L HN 0.382 nan 8.230 nan 0.000 0.433 491 I N -0.060 120.795 120.570 0.475 0.000 2.179 491 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 491 I C 2.821 179.276 176.117 0.563 0.000 1.088 491 I CA 1.234 62.931 61.300 0.662 0.000 1.357 491 I CB -0.549 37.760 38.000 0.516 0.000 1.051 491 I HN 0.184 nan 8.210 nan 0.000 0.409 492 A N 0.490 123.505 122.820 0.325 0.000 1.940 492 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 492 A C 2.420 179.996 177.584 -0.013 0.000 1.176 492 A CA 1.921 53.982 52.037 0.040 0.000 0.631 492 A CB -0.691 18.250 19.000 -0.099 0.000 0.814 492 A HN 0.483 nan 8.150 nan 0.000 0.446 493 M N -1.895 117.767 119.600 0.103 0.000 2.086 493 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 493 M C 2.006 178.262 176.300 -0.075 0.000 1.067 493 M CA 1.943 57.256 55.300 0.022 0.000 1.116 493 M CB -0.264 32.327 32.600 -0.015 0.000 1.348 493 M HN 0.511 nan 8.290 nan 0.000 0.407 494 Y N 0.636 120.934 120.300 -0.004 0.000 2.242 494 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 494 Y C 2.269 178.167 175.900 -0.004 0.000 1.137 494 Y CA 1.680 59.675 58.100 -0.176 0.000 1.181 494 Y CB -0.243 37.736 38.460 -0.801 0.000 0.989 494 Y HN 0.354 nan 8.280 nan 0.000 0.527 495 E N -0.709 119.671 120.200 0.300 0.000 2.070 495 E HA -0.253 4.096 4.350 -0.002 0.000 0.197 495 E C 1.819 178.534 176.600 0.192 0.000 1.004 495 E CA 1.545 58.138 56.400 0.322 0.000 0.805 495 E CB -0.200 29.640 29.700 0.232 0.000 0.744 495 E HN 0.583 nan 8.360 nan 0.000 0.451 496 H N 0.326 119.432 119.070 0.059 0.000 2.436 496 H HA -0.006 4.549 4.556 -0.002 0.000 0.294 496 H C 1.993 177.218 175.328 -0.171 0.000 1.048 496 H CA 0.939 56.837 56.048 -0.250 0.000 1.353 496 H CB -0.098 29.112 29.762 -0.921 0.000 1.414 496 H HN 0.110 nan 8.280 nan 0.000 0.536 497 K N 1.172 121.564 120.400 -0.015 0.000 2.020 497 K HA -0.145 4.174 4.320 -0.002 0.000 0.212 497 K C 2.087 178.711 176.600 0.041 0.000 1.050 497 K CA 1.528 57.800 56.287 -0.025 0.000 0.929 497 K CB -0.210 32.240 32.500 -0.082 0.000 0.714 497 K HN 0.138 nan 8.250 nan 0.000 0.443 498 I N 0.568 121.214 120.570 0.126 0.000 2.226 498 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 498 I C 2.315 178.527 176.117 0.159 0.000 1.100 498 I CA 1.146 62.537 61.300 0.151 0.000 1.374 498 I CB -0.317 37.826 38.000 0.238 0.000 1.057 498 I HN 0.205 nan 8.210 nan 0.000 0.413 499 F N 1.226 121.262 119.950 0.145 0.000 2.095 499 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 499 F C 2.354 178.233 175.800 0.131 0.000 1.104 499 F CA 1.760 59.887 58.000 0.212 0.000 1.232 499 F CB -0.488 38.753 39.000 0.402 0.000 0.987 499 F HN -0.224 nan 8.300 nan 0.000 0.475 500 V N 0.749 120.713 119.914 0.083 0.000 2.287 500 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 500 V C 2.371 178.298 176.094 -0.278 0.000 1.053 500 V CA 2.380 64.638 62.300 -0.070 0.000 1.027 500 V CB -0.929 30.936 31.823 0.070 0.000 0.646 500 V HN 0.441 nan 8.190 nan 0.000 0.447 501 Q N -0.049 119.558 119.800 -0.322 0.000 2.084 501 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 501 Q C 2.416 178.005 176.000 -0.685 0.000 0.978 501 Q CA 1.687 57.070 55.803 -0.701 0.000 0.844 501 Q CB -0.594 27.693 28.738 -0.751 0.000 0.898 501 Q HN 0.728 nan 8.270 nan 0.000 0.426 502 G N 1.344 109.984 108.800 -0.266 0.000 2.446 502 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 502 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 502 G C 1.389 176.234 174.900 -0.092 0.000 1.168 502 G CA 0.640 45.715 45.100 -0.043 0.000 0.771 502 G HN 0.165 nan 8.290 nan 0.000 0.551 503 I N 0.916 121.316 120.570 -0.284 0.000 2.226 503 I HA -0.119 4.050 4.170 -0.002 0.000 0.245 503 I C 2.881 178.909 176.117 -0.147 0.000 1.100 503 I CA 1.108 62.274 61.300 -0.224 0.000 1.374 503 I CB -1.000 36.781 38.000 -0.365 0.000 1.057 503 I HN 0.251 nan 8.210 nan 0.000 0.413 504 M N -1.271 118.177 119.600 -0.253 0.000 2.159 504 M HA -0.209 4.270 4.480 -0.002 0.000 0.263 504 M C 1.924 178.126 176.300 -0.164 0.000 1.063 504 M CA 1.573 56.717 55.300 -0.259 0.000 1.110 504 M CB -0.363 32.005 32.600 -0.388 0.000 1.374 504 M HN 0.266 nan 8.290 nan 0.000 0.411 505 W N 0.216 121.487 121.300 -0.049 0.000 3.047 505 W HA 0.019 4.677 4.660 -0.003 0.000 0.250 505 W C 0.426 176.988 176.519 0.072 0.000 1.314 505 W CA 0.469 57.827 57.345 0.022 0.000 1.540 505 W CB -0.855 28.677 29.460 0.120 0.000 1.127 505 W HN 0.365 nan 8.180 nan 0.000 0.679 506 D N -0.199 120.326 120.400 0.207 0.000 2.981 506 D HA -0.203 4.436 4.640 -0.002 0.000 0.223 506 D C 0.023 176.458 176.300 0.225 0.000 1.151 506 D CA 0.954 55.050 54.000 0.161 0.000 0.827 506 D CB -1.374 39.495 40.800 0.116 0.000 1.101 506 D HN 0.250 nan 8.370 nan 0.000 0.426 507 I N -3.972 116.756 120.570 0.263 0.000 3.062 507 I HA 0.538 4.707 4.170 -0.002 0.000 0.316 507 I C 0.461 176.723 176.117 0.242 0.000 1.041 507 I CA -1.014 60.441 61.300 0.257 0.000 1.069 507 I CB 1.155 39.288 38.000 0.222 0.000 1.300 507 I HN -0.147 nan 8.210 nan 0.000 0.518 508 N N 1.555 120.342 118.700 0.144 0.000 2.462 508 N HA 0.247 4.986 4.740 -0.002 0.000 0.242 508 N C 0.045 175.506 175.510 -0.083 0.000 1.010 508 N CA -0.120 52.905 53.050 -0.042 0.000 0.939 508 N CB 1.086 39.379 38.487 -0.324 0.000 1.127 508 N HN 0.653 nan 8.380 nan 0.000 0.509 509 S N 2.490 118.026 115.700 -0.273 0.000 2.555 509 S HA 0.087 4.556 4.470 -0.002 0.000 0.230 509 S C 0.557 174.761 174.600 -0.659 0.000 0.978 509 S CA 0.455 58.319 58.200 -0.561 0.000 0.934 509 S CB -0.187 62.469 63.200 -0.907 0.000 0.766 509 S HN 0.619 nan 8.310 nan 0.000 0.533 510 F N 0.952 120.973 119.950 0.118 0.000 2.706 510 F HA 0.264 4.790 4.527 -0.001 0.000 0.313 510 F C 0.585 176.408 175.800 0.038 0.000 1.096 510 F CA -0.865 57.209 58.000 0.123 0.000 1.219 510 F CB 0.379 39.448 39.000 0.115 0.000 1.051 510 F HN 0.087 nan 8.300 nan 0.000 0.568 511 D N -0.154 120.284 120.400 0.063 0.000 2.494 511 D HA 0.313 4.952 4.640 -0.002 0.000 0.259 511 D C -0.134 176.083 176.300 -0.139 0.000 1.109 511 D CA -0.593 53.344 54.000 -0.106 0.000 1.040 511 D CB 0.644 41.359 40.800 -0.142 0.000 1.175 511 D HN 0.051 nan 8.370 nan 0.000 0.584 512 Q N -0.666 118.938 119.800 -0.326 0.000 3.214 512 Q HA 0.116 4.455 4.340 -0.002 0.000 0.277 512 Q C -0.714 175.179 176.000 -0.178 0.000 0.737 512 Q CA -0.533 55.166 55.803 -0.175 0.000 0.971 512 Q CB -1.271 27.397 28.738 -0.118 0.000 1.528 512 Q HN 0.734 nan 8.270 nan 0.000 0.375 513 W N 0.903 122.233 121.300 0.049 0.000 2.465 513 W HA 0.097 4.756 4.660 -0.002 0.000 0.268 513 W C 1.952 178.501 176.519 0.049 0.000 1.242 513 W CA 1.046 58.421 57.345 0.050 0.000 1.248 513 W CB 0.235 29.728 29.460 0.055 0.000 1.118 513 W HN 0.605 nan 8.180 nan 0.000 0.587 514 G N 0.358 109.293 108.800 0.224 0.000 2.679 514 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.212 514 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.212 514 G C 1.320 176.271 174.900 0.086 0.000 1.137 514 G CA 1.095 46.281 45.100 0.144 0.000 0.787 514 G HN 0.298 nan 8.290 nan 0.000 0.534 515 V N -2.474 117.481 119.914 0.069 0.000 3.235 515 V HA 0.213 4.332 4.120 -0.002 0.000 0.259 515 V C 1.962 178.091 176.094 0.058 0.000 1.133 515 V CA 1.534 63.856 62.300 0.038 0.000 1.128 515 V CB 0.147 31.971 31.823 0.002 0.000 0.757 515 V HN 0.377 nan 8.190 nan 0.000 0.469 516 E N 0.361 120.625 120.200 0.106 0.000 2.047 516 E HA -0.213 4.136 4.350 -0.002 0.000 0.191 516 E C 2.050 178.702 176.600 0.087 0.000 0.987 516 E CA 1.672 58.143 56.400 0.118 0.000 0.799 516 E CB -0.139 29.683 29.700 0.202 0.000 0.752 516 E HN 0.570 nan 8.360 nan 0.000 0.449 517 L N 0.448 121.719 121.223 0.081 0.000 2.046 517 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 517 L C 2.197 179.094 176.870 0.045 0.000 1.077 517 L CA 2.405 57.281 54.840 0.060 0.000 0.747 517 L CB -0.984 41.106 42.059 0.052 0.000 0.896 517 L HN 0.207 nan 8.230 nan 0.000 0.432 518 G N -0.850 107.971 108.800 0.036 0.000 2.442 518 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 518 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 518 G C 1.698 176.613 174.900 0.025 0.000 1.141 518 G CA 0.935 46.048 45.100 0.023 0.000 0.763 518 G HN 0.426 nan 8.290 nan 0.000 0.554 519 K N -0.018 120.401 120.400 0.031 0.000 2.026 519 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 519 K C 2.769 179.391 176.600 0.036 0.000 1.048 519 K CA 1.321 57.626 56.287 0.030 0.000 0.929 519 K CB -0.195 32.325 32.500 0.033 0.000 0.713 519 K HN 0.360 nan 8.250 nan 0.000 0.439 520 Q N 0.677 120.503 119.800 0.045 0.000 2.061 520 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 520 Q C 2.188 178.217 176.000 0.048 0.000 0.984 520 Q CA 1.362 57.193 55.803 0.047 0.000 0.846 520 Q CB -0.150 28.619 28.738 0.051 0.000 0.902 520 Q HN 0.296 nan 8.270 nan 0.000 0.421 521 L N -0.055 121.197 121.223 0.049 0.000 2.141 521 L HA -0.124 4.215 4.340 -0.002 0.000 0.209 521 L C 2.451 179.352 176.870 0.052 0.000 1.094 521 L CA 0.714 55.590 54.840 0.061 0.000 0.763 521 L CB -0.587 41.505 42.059 0.054 0.000 0.908 521 L HN 0.224 nan 8.230 nan 0.000 0.437 522 A N -0.220 122.619 122.820 0.032 0.000 1.930 522 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 522 A C 2.267 179.869 177.584 0.030 0.000 1.175 522 A CA 1.215 53.265 52.037 0.022 0.000 0.627 522 A CB -0.220 18.788 19.000 0.013 0.000 0.815 522 A HN 0.128 nan 8.150 nan 0.000 0.443 523 K N 0.465 120.885 120.400 0.034 0.000 2.147 523 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 523 K C 1.773 178.399 176.600 0.044 0.000 1.049 523 K CA 1.400 57.707 56.287 0.034 0.000 0.936 523 K CB -0.287 32.232 32.500 0.032 0.000 0.722 523 K HN 0.566 nan 8.250 nan 0.000 0.446 524 K N 0.067 120.504 120.400 0.060 0.000 2.103 524 K HA 0.059 4.378 4.320 -0.002 0.000 0.204 524 K C 2.207 178.871 176.600 0.107 0.000 1.052 524 K CA 0.764 57.099 56.287 0.080 0.000 0.945 524 K CB -0.008 32.551 32.500 0.099 0.000 0.722 524 K HN 0.074 nan 8.250 nan 0.000 0.443 525 I N 1.104 121.735 120.570 0.101 0.000 2.406 525 I HA -0.188 3.981 4.170 -0.002 0.000 0.249 525 I C 2.071 178.219 176.117 0.051 0.000 1.122 525 I CA 0.907 62.256 61.300 0.083 0.000 1.431 525 I CB -0.123 37.875 38.000 -0.004 0.000 1.087 525 I HN 0.179 nan 8.210 nan 0.000 0.424 526 E N 1.239 121.461 120.200 0.036 0.000 2.068 526 E HA -0.251 4.098 4.350 -0.002 0.000 0.207 526 E C -0.638 175.979 176.600 0.027 0.000 1.032 526 E CA 2.047 58.462 56.400 0.025 0.000 0.839 526 E CB -1.103 28.610 29.700 0.021 0.000 0.758 526 E HN 0.431 nan 8.360 nan 0.000 0.457 527 P HA -0.122 nan 4.420 nan 0.000 0.226 527 P C 0.402 177.721 177.300 0.031 0.000 1.153 527 P CA 1.219 64.335 63.100 0.027 0.000 0.777 527 P CB 0.039 31.754 31.700 0.025 0.000 0.794 528 E N -0.151 120.077 120.200 0.046 0.000 2.274 528 E HA -0.017 4.332 4.350 -0.002 0.000 0.194 528 E C 2.045 178.670 176.600 0.041 0.000 0.996 528 E CA 0.444 56.877 56.400 0.055 0.000 0.840 528 E CB -0.384 29.376 29.700 0.100 0.000 0.772 528 E HN 0.308 nan 8.360 nan 0.000 0.491 529 L N 0.884 122.125 121.223 0.031 0.000 2.156 529 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 529 L C 1.196 178.075 176.870 0.014 0.000 1.095 529 L CA 0.450 55.302 54.840 0.020 0.000 0.770 529 L CB -0.168 41.900 42.059 0.014 0.000 0.914 529 L HN 0.053 nan 8.230 nan 0.000 0.439 530 E N 0.017 120.225 120.200 0.014 0.000 2.413 530 E HA 0.315 4.664 4.350 -0.002 0.000 0.263 530 E C 0.512 177.116 176.600 0.008 0.000 1.015 530 E CA 0.738 57.143 56.400 0.009 0.000 0.916 530 E CB 0.438 30.143 29.700 0.009 0.000 0.947 530 E HN 0.240 nan 8.360 nan 0.000 0.440 531 G N 1.919 110.722 108.800 0.004 0.000 2.829 531 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.628 531 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.628 531 G C 0.431 175.332 174.900 0.002 0.000 1.412 531 G CA -0.110 44.992 45.100 0.002 0.000 0.864 531 G HN 0.748 nan 8.290 nan 0.000 0.544 532 S N -1.289 114.411 115.700 0.001 0.000 2.556 532 S HA 0.439 4.908 4.470 -0.002 0.000 0.216 532 S C 1.352 175.955 174.600 0.004 0.000 0.970 532 S CA 1.000 59.200 58.200 -0.001 0.000 0.912 532 S CB -0.007 63.190 63.200 -0.005 0.000 0.790 532 S HN 2.284 nan 8.310 nan 0.000 0.504 533 S N 1.841 117.546 115.700 0.008 0.000 2.562 533 S HA 0.598 5.067 4.470 -0.002 0.000 0.281 533 S C 0.373 174.984 174.600 0.017 0.000 1.333 533 S CA -0.377 57.829 58.200 0.011 0.000 1.052 533 S CB 0.537 63.743 63.200 0.011 0.000 0.884 533 S HN 0.688 nan 8.310 nan 0.000 0.506 534 A N 3.230 126.061 122.820 0.018 0.000 2.477 534 A HA 0.496 4.815 4.320 -0.002 0.000 0.246 534 A C 0.032 177.637 177.584 0.034 0.000 1.078 534 A CA -0.616 51.436 52.037 0.026 0.000 0.770 534 A CB -0.069 18.945 19.000 0.023 0.000 1.011 534 A HN 0.983 nan 8.150 nan 0.000 0.494 535 V N 2.857 122.802 119.914 0.051 0.000 2.370 535 V HA 0.442 4.561 4.120 -0.002 0.000 0.279 535 V C 1.071 177.214 176.094 0.081 0.000 1.029 535 V CA 0.533 62.877 62.300 0.074 0.000 0.870 535 V CB 1.188 33.079 31.823 0.113 0.000 0.984 535 V HN 1.127 nan 8.190 nan 0.000 0.451 536 T N -1.545 113.041 114.554 0.054 0.000 3.111 536 T HA 0.013 4.362 4.350 -0.002 0.000 0.284 536 T C 1.312 176.013 174.700 0.002 0.000 0.983 536 T CA 0.422 62.546 62.100 0.039 0.000 0.900 536 T CB 0.197 69.076 68.868 0.018 0.000 1.132 536 T HN 0.629 nan 8.240 nan 0.000 0.531 537 S N 0.569 116.234 115.700 -0.058 0.000 2.603 537 S HA 0.123 4.592 4.470 -0.002 0.000 0.220 537 S C 0.622 174.989 174.600 -0.389 0.000 0.967 537 S CA -0.337 57.719 58.200 -0.239 0.000 0.920 537 S CB -0.546 62.450 63.200 -0.339 0.000 0.773 537 S HN 0.695 nan 8.310 nan 0.000 0.529 538 H N 1.439 120.513 119.070 0.007 0.000 2.960 538 H HA 0.378 4.933 4.556 -0.001 0.000 0.302 538 H C -0.575 174.756 175.328 0.005 0.000 1.515 538 H CA -0.568 55.484 56.048 0.006 0.000 1.431 538 H CB 0.199 29.965 29.762 0.007 0.000 1.890 538 H HN 0.385 nan 8.280 nan 0.000 0.762 539 D N -0.679 119.814 120.400 0.154 0.000 2.364 539 D HA -0.073 4.566 4.640 -0.002 0.000 0.236 539 D C 1.219 177.562 176.300 0.072 0.000 1.221 539 D CA 0.266 54.314 54.000 0.079 0.000 0.891 539 D CB 0.661 41.494 40.800 0.055 0.000 1.190 539 D HN 0.463 nan 8.370 nan 0.000 0.449 540 S N 0.035 115.760 115.700 0.041 0.000 2.447 540 S HA -0.230 4.239 4.470 -0.002 0.000 0.233 540 S C 1.903 176.516 174.600 0.022 0.000 1.006 540 S CA 0.891 59.111 58.200 0.033 0.000 0.957 540 S CB -0.581 62.631 63.200 0.020 0.000 0.773 540 S HN 0.520 nan 8.310 nan 0.000 0.507 541 S N 1.544 117.250 115.700 0.011 0.000 2.345 541 S HA -0.102 4.367 4.470 -0.002 0.000 0.219 541 S C 1.983 176.575 174.600 -0.014 0.000 1.031 541 S CA 1.790 59.985 58.200 -0.008 0.000 0.984 541 S CB -1.288 61.901 63.200 -0.018 0.000 0.874 541 S HN 0.671 nan 8.310 nan 0.000 0.451 542 T N 3.041 117.583 114.554 -0.019 0.000 2.684 542 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 542 T C 1.746 176.419 174.700 -0.044 0.000 1.036 542 T CA 1.662 63.716 62.100 -0.076 0.000 1.148 542 T CB -0.706 68.068 68.868 -0.157 0.000 0.863 542 T HN 0.422 nan 8.240 nan 0.000 0.436 543 N N 1.066 119.787 118.700 0.036 0.000 2.104 543 N HA -0.061 4.678 4.740 -0.002 0.000 0.190 543 N C 2.164 177.703 175.510 0.049 0.000 1.024 543 N CA 1.440 54.531 53.050 0.068 0.000 0.853 543 N CB -0.943 37.595 38.487 0.086 0.000 1.008 543 N HN 0.518 nan 8.380 nan 0.000 0.424 544 G N 0.883 109.704 108.800 0.036 0.000 2.408 544 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.217 544 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.217 544 G C 1.686 176.623 174.900 0.061 0.000 1.150 544 G CA 0.304 45.428 45.100 0.041 0.000 0.776 544 G HN 0.226 nan 8.290 nan 0.000 0.542 545 L N 0.008 121.250 121.223 0.032 0.000 2.056 545 L HA 0.055 4.394 4.340 -0.002 0.000 0.207 545 L C 2.794 179.726 176.870 0.103 0.000 1.078 545 L CA 0.568 55.439 54.840 0.052 0.000 0.749 545 L CB -0.320 41.737 42.059 -0.003 0.000 0.901 545 L HN 0.161 nan 8.230 nan 0.000 0.433 546 I N -0.749 119.853 120.570 0.052 0.000 2.226 546 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 546 I C 2.622 178.781 176.117 0.070 0.000 1.100 546 I CA 1.136 62.465 61.300 0.048 0.000 1.374 546 I CB -0.244 37.770 38.000 0.024 0.000 1.057 546 I HN 0.170 nan 8.210 nan 0.000 0.413 547 S N 0.637 116.386 115.700 0.083 0.000 2.370 547 S HA -0.225 4.244 4.470 -0.002 0.000 0.226 547 S C 1.887 176.548 174.600 0.102 0.000 1.033 547 S CA 1.539 59.787 58.200 0.080 0.000 1.011 547 S CB -0.501 62.747 63.200 0.080 0.000 0.852 547 S HN 0.412 nan 8.310 nan 0.000 0.457 548 F N 1.967 121.915 119.950 -0.004 0.000 2.134 548 F HA -0.080 4.447 4.527 -0.002 0.000 0.299 548 F C 1.853 177.650 175.800 -0.005 0.000 1.097 548 F CA 1.072 59.069 58.000 -0.005 0.000 1.264 548 F CB -0.372 38.624 39.000 -0.007 0.000 1.001 548 F HN 0.107 nan 8.300 nan 0.000 0.479 549 I N 0.430 121.048 120.570 0.081 0.000 2.163 549 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 549 I C 2.357 178.426 176.117 -0.079 0.000 1.085 549 I CA 1.660 62.952 61.300 -0.013 0.000 1.347 549 I CB -0.493 37.536 38.000 0.048 0.000 1.044 549 I HN 0.069 nan 8.210 nan 0.000 0.408 550 K N 0.018 120.393 120.400 -0.042 0.000 2.097 550 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 550 K C 2.161 178.712 176.600 -0.082 0.000 1.049 550 K CA 1.162 57.421 56.287 -0.046 0.000 0.933 550 K CB -0.220 32.272 32.500 -0.014 0.000 0.717 550 K HN 0.404 nan 8.250 nan 0.000 0.442 551 Q N 0.412 120.141 119.800 -0.120 0.000 2.123 551 Q HA -0.126 4.213 4.340 -0.002 0.000 0.199 551 Q C 1.702 177.574 176.000 -0.212 0.000 0.966 551 Q CA 1.101 56.818 55.803 -0.145 0.000 0.845 551 Q CB 0.391 29.048 28.738 -0.134 0.000 0.907 551 Q HN 0.259 nan 8.270 nan 0.000 0.439 552 Q N -0.215 119.385 119.800 -0.334 0.000 2.384 552 Q HA -0.016 4.323 4.340 -0.002 0.000 0.207 552 Q C 1.718 177.598 176.000 -0.200 0.000 0.904 552 Q CA 0.414 56.003 55.803 -0.357 0.000 0.933 552 Q CB 0.274 28.607 28.738 -0.677 0.000 1.077 552 Q HN 0.476 nan 8.270 nan 0.000 0.522 553 R N 0.032 120.445 120.500 -0.146 0.000 2.235 553 R HA -0.009 4.330 4.340 -0.002 0.000 0.213 553 R C 0.364 176.626 176.300 -0.063 0.000 1.059 553 R CA 1.170 57.218 56.100 -0.086 0.000 0.997 553 R CB 0.118 30.382 30.300 -0.060 0.000 0.884 553 R HN -0.029 nan 8.270 nan 0.000 0.462 554 D N 0.905 121.265 120.400 -0.067 0.000 2.379 554 D HA 0.027 4.666 4.640 -0.002 0.000 0.208 554 D C -0.151 176.121 176.300 -0.046 0.000 1.065 554 D CA 0.344 54.316 54.000 -0.047 0.000 0.848 554 D CB 0.517 41.293 40.800 -0.041 0.000 0.949 554 D HN 0.120 nan 8.370 nan 0.000 0.509 555 T N 1.613 116.131 114.554 -0.061 0.000 2.867 555 T HA 0.092 4.441 4.350 -0.002 0.000 0.297 555 T C 0.446 175.124 174.700 -0.035 0.000 0.989 555 T CA 0.084 62.153 62.100 -0.051 0.000 1.159 555 T CB 1.140 69.967 68.868 -0.069 0.000 0.928 555 T HN -0.194 nan 8.240 nan 0.000 0.538 556 K N 3.281 123.667 120.400 -0.025 0.000 2.248 556 K HA 0.501 4.820 4.320 -0.002 0.000 0.281 556 K C -0.287 176.306 176.600 -0.012 0.000 1.054 556 K CA -0.235 56.042 56.287 -0.016 0.000 0.903 556 K CB 0.490 32.983 32.500 -0.012 0.000 1.077 556 K HN 0.479 nan 8.250 nan 0.000 0.474 557 L N 0.000 121.218 121.223 -0.009 0.000 2.949 557 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 557 L CA 0.000 54.838 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